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 3hh4_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 54.754 55.300 -0.911 0.000 0.988 1 M CB 0.000 31.630 32.600 -1.617 0.000 1.302 2 N N 2.033 120.299 118.700 -0.723 0.000 3.106 2 N HA 0.489 5.228 4.740 -0.001 0.000 0.253 2 N C -0.110 175.273 175.510 -0.212 0.000 1.506 2 N CA -0.774 52.102 53.050 -0.290 0.000 0.876 2 N CB 0.285 38.745 38.487 -0.045 0.000 1.452 2 N HN 0.530 nan 8.380 nan 0.000 0.542 3 I N -0.310 120.251 120.570 -0.014 0.000 2.264 3 I HA 0.011 4.180 4.170 -0.001 0.000 0.248 3 I C 1.080 177.074 176.117 -0.206 0.000 1.111 3 I CA 1.390 62.623 61.300 -0.111 0.000 1.382 3 I CB -0.512 37.385 38.000 -0.173 0.000 1.060 3 I HN 0.603 nan 8.210 nan 0.000 0.418 4 F N 1.000 120.893 119.950 -0.095 0.000 2.113 4 F HA -0.162 4.364 4.527 -0.001 0.000 0.297 4 F C 2.512 178.371 175.800 0.098 0.000 1.103 4 F CA 1.860 59.862 58.000 0.004 0.000 1.248 4 F CB -0.721 38.260 39.000 -0.032 0.000 0.999 4 F HN 0.103 nan 8.300 nan 0.000 0.475 5 E N -0.138 120.131 120.200 0.115 0.000 2.110 5 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 5 E C 2.210 178.753 176.600 -0.095 0.000 0.988 5 E CA 1.279 57.670 56.400 -0.016 0.000 0.804 5 E CB -0.295 29.323 29.700 -0.136 0.000 0.745 5 E HN 0.431 nan 8.360 nan 0.000 0.458 6 M N 0.721 120.184 119.600 -0.228 0.000 2.067 6 M HA -0.187 4.292 4.480 -0.001 0.000 0.260 6 M C 2.141 178.363 176.300 -0.129 0.000 1.069 6 M CA 1.546 56.633 55.300 -0.355 0.000 1.117 6 M CB -0.009 32.322 32.600 -0.448 0.000 1.334 6 M HN 0.122 nan 8.290 nan 0.000 0.407 7 L N -0.300 120.872 121.223 -0.084 0.000 2.141 7 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 7 L C 2.610 179.417 176.870 -0.106 0.000 1.094 7 L CA 0.833 55.615 54.840 -0.097 0.000 0.763 7 L CB -0.568 41.367 42.059 -0.206 0.000 0.908 7 L HN 0.324 nan 8.230 nan 0.000 0.437 8 R N 0.955 121.421 120.500 -0.057 0.000 2.096 8 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 8 R C 1.984 178.242 176.300 -0.070 0.000 1.127 8 R CA 1.685 57.692 56.100 -0.156 0.000 0.968 8 R CB -0.597 29.665 30.300 -0.064 0.000 0.861 8 R HN 0.270 nan 8.270 nan 0.000 0.440 9 I N 0.478 121.051 120.570 0.004 0.000 2.179 9 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 9 I C 1.489 177.648 176.117 0.070 0.000 1.088 9 I CA 1.686 63.023 61.300 0.062 0.000 1.357 9 I CB -0.318 37.788 38.000 0.176 0.000 1.051 9 I HN 0.185 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 -0.120 4.519 4.640 -0.001 0.000 0.203 10 D C 2.039 178.380 176.300 0.068 0.000 0.969 10 D CA 1.025 55.093 54.000 0.113 0.000 0.842 10 D CB -0.047 40.852 40.800 0.167 0.000 0.957 10 D HN 0.349 nan 8.370 nan 0.000 0.484 11 E N -0.057 120.155 120.200 0.019 0.000 2.389 11 E HA 0.229 4.578 4.350 -0.001 0.000 0.199 11 E C 1.342 177.941 176.600 -0.001 0.000 0.978 11 E CA 0.405 56.832 56.400 0.045 0.000 0.912 11 E CB 0.818 30.546 29.700 0.046 0.000 0.907 11 E HN 0.176 nan 8.360 nan 0.000 0.494 12 G N 1.661 110.427 108.800 -0.057 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 -0.916 173.917 174.900 -0.112 0.000 1.367 12 G CA -0.107 44.940 45.100 -0.089 0.000 0.871 12 G HN 0.184 nan 8.290 nan 0.000 0.560 13 L N -0.307 120.848 121.223 -0.114 0.000 2.439 13 L HA 0.888 5.227 4.340 -0.001 0.000 0.270 13 L C -0.210 176.602 176.870 -0.096 0.000 0.972 13 L CA -0.614 54.174 54.840 -0.087 0.000 0.836 13 L CB 1.826 43.840 42.059 -0.074 0.000 1.255 13 L HN 0.802 nan 8.230 nan 0.000 0.404 14 R N 4.898 125.360 120.500 -0.064 0.000 2.514 14 R HA 0.486 4.825 4.340 -0.001 0.000 0.296 14 R C 0.153 176.504 176.300 0.085 0.000 1.012 14 R CA -0.588 55.474 56.100 -0.064 0.000 0.897 14 R CB 1.789 31.900 30.300 -0.316 0.000 1.184 14 R HN 0.730 nan 8.270 nan 0.000 0.440 15 L N 1.361 122.620 121.223 0.060 0.000 2.558 15 L HA 0.164 4.503 4.340 -0.001 0.000 0.225 15 L C 0.537 177.464 176.870 0.094 0.000 1.128 15 L CA 0.491 55.375 54.840 0.074 0.000 0.868 15 L CB -0.145 41.938 42.059 0.040 0.000 1.006 15 L HN 0.283 nan 8.230 nan 0.000 0.454 16 K N 0.719 121.191 120.400 0.120 0.000 2.267 16 K HA 0.432 4.751 4.320 -0.001 0.000 0.246 16 K C -0.365 176.362 176.600 0.213 0.000 0.954 16 K CA -0.665 55.698 56.287 0.126 0.000 0.824 16 K CB 1.199 33.752 32.500 0.089 0.000 1.167 16 K HN -0.125 nan 8.250 nan 0.000 0.431 17 I N 4.995 125.657 120.570 0.154 0.000 2.906 17 I HA -0.061 4.108 4.170 -0.001 0.000 0.302 17 I C -0.151 176.126 176.117 0.265 0.000 1.220 17 I CA 0.647 62.039 61.300 0.152 0.000 1.441 17 I CB -0.288 37.739 38.000 0.045 0.000 1.336 17 I HN 0.608 nan 8.210 nan 0.000 0.565 18 Y N 4.435 124.834 120.300 0.165 0.000 2.638 18 Y HA 0.671 5.220 4.550 -0.001 0.000 0.339 18 Y C -1.024 174.980 175.900 0.174 0.000 1.084 18 Y CA -1.671 56.520 58.100 0.152 0.000 1.068 18 Y CB 0.873 39.388 38.460 0.092 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.480 19 K N 2.112 122.635 120.400 0.205 0.000 2.156 19 K HA 0.217 4.536 4.320 -0.001 0.000 0.271 19 K C -0.816 175.856 176.600 0.120 0.000 0.995 19 K CA -0.829 55.465 56.287 0.011 0.000 0.890 19 K CB 0.990 33.441 32.500 -0.082 0.000 1.073 19 K HN 0.828 nan 8.250 nan 0.000 0.454 20 D N 0.564 120.968 120.400 0.007 0.000 2.398 20 D HA -0.082 4.558 4.640 -0.001 0.000 0.264 20 D C 1.137 177.463 176.300 0.043 0.000 1.263 20 D CA -0.178 53.885 54.000 0.105 0.000 1.037 20 D CB 0.007 40.857 40.800 0.083 0.000 1.101 20 D HN 0.564 nan 8.370 nan 0.000 0.551 21 T N -3.303 111.286 114.554 0.058 0.000 2.929 21 T HA -0.115 4.234 4.350 -0.001 0.000 0.271 21 T C 1.032 175.690 174.700 -0.070 0.000 1.085 21 T CA 0.821 62.929 62.100 0.014 0.000 1.125 21 T CB -0.218 68.680 68.868 0.049 0.000 0.874 21 T HN 0.378 nan 8.240 nan 0.000 0.494 22 E N 0.831 120.938 120.200 -0.155 0.000 2.474 22 E HA 0.262 4.611 4.350 -0.001 0.000 0.195 22 E C 1.555 177.787 176.600 -0.614 0.000 1.039 22 E CA 0.503 56.679 56.400 -0.373 0.000 0.881 22 E CB 0.181 29.605 29.700 -0.460 0.000 0.970 22 E HN 0.733 nan 8.360 nan 0.000 0.486 23 G N 1.198 109.757 108.800 -0.402 0.000 2.141 23 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 23 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 23 G C -0.327 174.336 174.900 -0.395 0.000 0.982 23 G CA -0.072 44.808 45.100 -0.367 0.000 0.662 23 G HN 0.133 nan 8.290 nan 0.000 0.527 24 Y N -0.099 120.088 120.300 -0.189 0.000 2.323 24 Y HA 0.625 5.174 4.550 -0.001 0.000 0.331 24 Y C 0.761 176.514 175.900 -0.246 0.000 1.092 24 Y CA -2.114 55.849 58.100 -0.229 0.000 1.150 24 Y CB 0.461 38.850 38.460 -0.118 0.000 1.200 24 Y HN 0.171 nan 8.280 nan 0.000 0.472 25 Y N 1.556 121.903 120.300 0.078 0.000 2.632 25 Y HA 0.244 4.793 4.550 -0.001 0.000 0.329 25 Y C 0.741 176.559 175.900 -0.137 0.000 1.174 25 Y CA 0.318 58.389 58.100 -0.047 0.000 1.469 25 Y CB 0.090 38.540 38.460 -0.018 0.000 1.242 25 Y HN 0.507 nan 8.280 nan 0.000 0.540 26 T N 4.448 118.908 114.554 -0.157 0.000 2.843 26 T HA 0.700 5.049 4.350 -0.001 0.000 0.302 26 T C -1.231 173.214 174.700 -0.425 0.000 1.232 26 T CA -0.713 61.166 62.100 -0.368 0.000 1.009 26 T CB 2.030 70.501 68.868 -0.661 0.000 1.254 26 T HN 0.528 nan 8.240 nan 0.000 0.504 27 I N -0.323 120.182 120.570 -0.108 0.000 3.102 27 I HA 0.597 4.766 4.170 -0.001 0.000 0.310 27 I C 0.563 176.873 176.117 0.323 0.000 1.246 27 I CA 0.323 61.722 61.300 0.165 0.000 0.979 27 I CB 1.697 39.785 38.000 0.147 0.000 1.267 27 I HN 0.921 nan 8.210 nan 0.000 0.451 28 G N 4.359 113.360 108.800 0.335 0.000 2.531 28 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.274 28 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.274 28 G C -0.135 174.885 174.900 0.200 0.000 1.159 28 G CA 0.239 45.467 45.100 0.213 0.000 0.969 28 G HN 0.715 nan 8.290 nan 0.000 0.554 29 I N 2.788 123.429 120.570 0.118 0.000 2.325 29 I HA 0.465 4.634 4.170 -0.001 0.000 0.285 29 I C 1.432 177.684 176.117 0.225 0.000 1.128 29 I CA 0.724 61.999 61.300 -0.041 0.000 1.261 29 I CB 0.109 37.737 38.000 -0.620 0.000 1.529 29 I HN 1.811 nan 8.210 nan 0.000 0.557 30 G N 2.709 111.722 108.800 0.355 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 0.171 175.257 174.900 0.311 0.000 1.041 30 G CA 0.039 45.386 45.100 0.413 0.000 0.807 30 G HN 0.759 nan 8.290 nan 0.000 0.502 31 H N -0.300 118.877 119.070 0.178 0.000 3.004 31 H HA 0.493 5.049 4.556 -0.001 0.000 0.267 31 H C 0.734 176.056 175.328 -0.010 0.000 1.165 31 H CA -0.781 55.309 56.048 0.070 0.000 1.450 31 H CB 0.298 30.117 29.762 0.096 0.000 1.488 31 H HN 0.360 nan 8.280 nan 0.000 0.478 32 L N 5.665 126.638 121.223 -0.416 0.000 2.462 32 L HA 0.042 4.381 4.340 -0.001 0.000 0.272 32 L C -0.069 176.589 176.870 -0.353 0.000 1.166 32 L CA 0.512 55.172 54.840 -0.300 0.000 0.880 32 L CB 0.238 42.152 42.059 -0.242 0.000 1.142 32 L HN 0.857 nan 8.230 nan 0.000 0.473 33 L N 3.120 124.268 121.223 -0.125 0.000 2.200 33 L HA 0.241 4.580 4.340 -0.001 0.000 0.200 33 L C 0.831 177.675 176.870 -0.043 0.000 1.072 33 L CA 0.806 55.627 54.840 -0.031 0.000 0.787 33 L CB -0.074 42.018 42.059 0.055 0.000 0.957 33 L HN 0.813 nan 8.230 nan 0.000 0.459 34 T N -2.013 112.518 114.554 -0.038 0.000 2.831 34 T HA 0.176 4.525 4.350 -0.001 0.000 0.333 34 T C -0.525 174.093 174.700 -0.135 0.000 1.684 34 T CA -0.654 61.407 62.100 -0.065 0.000 1.049 34 T CB 1.395 70.269 68.868 0.009 0.000 1.518 34 T HN -0.018 nan 8.240 nan 0.000 0.491 35 K N 1.012 121.247 120.400 -0.274 0.000 2.404 35 K HA 0.216 4.535 4.320 -0.001 0.000 0.194 35 K C 0.848 177.385 176.600 -0.105 0.000 1.023 35 K CA -0.087 55.901 56.287 -0.499 0.000 1.094 35 K CB 0.347 32.398 32.500 -0.748 0.000 0.841 35 K HN 0.441 nan 8.250 nan 0.000 0.523 36 S N 2.242 117.939 115.700 -0.005 0.000 2.549 36 S HA 0.069 4.538 4.470 -0.001 0.000 0.283 36 S C -1.494 173.208 174.600 0.170 0.000 1.320 36 S CA -1.355 56.889 58.200 0.073 0.000 1.058 36 S CB 0.671 63.911 63.200 0.066 0.000 0.882 36 S HN 0.054 nan 8.310 nan 0.000 0.498 37 P HA 0.033 nan 4.420 nan 0.000 0.242 37 P C 0.137 177.619 177.300 0.303 0.000 1.197 37 P CA 0.166 63.375 63.100 0.181 0.000 0.765 37 P CB -0.072 31.690 31.700 0.104 0.000 0.936 38 S N 0.525 116.361 115.700 0.225 0.000 2.448 38 S HA 0.142 4.611 4.470 -0.001 0.000 0.279 38 S C 1.122 175.751 174.600 0.048 0.000 1.195 38 S CA -0.720 57.562 58.200 0.137 0.000 1.051 38 S CB -0.050 63.187 63.200 0.061 0.000 0.948 38 S HN -0.120 nan 8.310 nan 0.000 0.493 39 L N 6.272 127.436 121.223 -0.100 0.000 2.083 39 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 39 L C 1.876 178.578 176.870 -0.280 0.000 1.083 39 L CA 1.863 56.403 54.840 -0.500 0.000 0.752 39 L CB -0.870 40.965 42.059 -0.374 0.000 0.899 39 L HN 0.651 nan 8.230 nan 0.000 0.433 40 N N 0.263 118.886 118.700 -0.128 0.000 2.104 40 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 40 N C 1.856 177.324 175.510 -0.069 0.000 1.024 40 N CA 1.603 54.604 53.050 -0.082 0.000 0.853 40 N CB -0.504 37.958 38.487 -0.042 0.000 1.008 40 N HN 0.534 nan 8.380 nan 0.000 0.424 41 A N 0.908 123.698 122.820 -0.049 0.000 1.902 41 A HA 0.011 4.331 4.320 -0.001 0.000 0.217 41 A C 2.370 179.932 177.584 -0.037 0.000 1.181 41 A CA 1.955 53.977 52.037 -0.025 0.000 0.623 41 A CB -0.840 18.164 19.000 0.007 0.000 0.818 41 A HN 0.321 nan 8.150 nan 0.000 0.443 42 A N -0.459 122.313 122.820 -0.080 0.000 1.902 42 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 42 A C 2.177 179.711 177.584 -0.084 0.000 1.181 42 A CA 1.914 53.898 52.037 -0.088 0.000 0.623 42 A CB -0.424 18.430 19.000 -0.242 0.000 0.818 42 A HN 0.374 nan 8.150 nan 0.000 0.443 43 K N 0.194 120.523 120.400 -0.119 0.000 2.097 43 K HA -0.083 4.236 4.320 -0.001 0.000 0.206 43 K C 2.204 178.780 176.600 -0.039 0.000 1.049 43 K CA 1.551 57.791 56.287 -0.077 0.000 0.933 43 K CB -0.274 32.175 32.500 -0.086 0.000 0.717 43 K HN 0.462 nan 8.250 nan 0.000 0.442 44 S N 1.275 116.955 115.700 -0.034 0.000 2.356 44 S HA -0.095 4.374 4.470 -0.001 0.000 0.223 44 S C 1.625 176.222 174.600 -0.006 0.000 1.032 44 S CA 1.013 59.203 58.200 -0.018 0.000 1.005 44 S CB -0.116 63.075 63.200 -0.016 0.000 0.867 44 S HN 0.336 nan 8.310 nan 0.000 0.449 45 E N 1.024 121.223 120.200 -0.001 0.000 2.110 45 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 45 E C 2.111 178.732 176.600 0.035 0.000 0.988 45 E CA 0.623 57.035 56.400 0.019 0.000 0.804 45 E CB -0.526 29.189 29.700 0.025 0.000 0.745 45 E HN 0.337 nan 8.360 nan 0.000 0.458 46 L N 1.916 123.154 121.223 0.025 0.000 2.017 46 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 46 L C 1.540 178.414 176.870 0.007 0.000 1.073 46 L CA 1.963 56.819 54.840 0.025 0.000 0.745 46 L CB -0.603 41.465 42.059 0.015 0.000 0.894 46 L HN -0.096 nan 8.230 nan 0.000 0.432 47 D N -0.260 120.140 120.400 0.000 0.000 2.123 47 D HA -0.246 4.393 4.640 -0.001 0.000 0.196 47 D C 2.142 178.441 176.300 -0.001 0.000 0.992 47 D CA 1.584 55.582 54.000 -0.003 0.000 0.833 47 D CB -0.130 40.667 40.800 -0.006 0.000 0.954 47 D HN 0.430 nan 8.370 nan 0.000 0.455 48 K N 0.570 120.972 120.400 0.003 0.000 2.057 48 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 48 K C 1.962 178.566 176.600 0.005 0.000 1.049 48 K CA 1.314 57.604 56.287 0.005 0.000 0.931 48 K CB -0.033 32.472 32.500 0.009 0.000 0.714 48 K HN 0.039 nan 8.250 nan 0.000 0.440 49 A N 1.036 123.860 122.820 0.008 0.000 1.930 49 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 49 A C 1.957 179.522 177.584 -0.032 0.000 1.175 49 A CA 1.121 53.152 52.037 -0.010 0.000 0.627 49 A CB -0.281 18.705 19.000 -0.023 0.000 0.815 49 A HN 0.307 nan 8.150 nan 0.000 0.443 50 I N -1.529 119.025 120.570 -0.026 0.000 2.852 50 I HA 0.105 4.274 4.170 -0.001 0.000 0.264 50 I C 1.818 177.928 176.117 -0.012 0.000 1.179 50 I CA 1.394 62.680 61.300 -0.023 0.000 1.480 50 I CB -1.438 36.551 38.000 -0.017 0.000 1.111 50 I HN 0.520 nan 8.210 nan 0.000 0.441 51 G N 2.729 111.525 108.800 -0.008 0.000 2.132 51 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.228 51 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.228 51 G C 0.329 175.227 174.900 -0.003 0.000 1.000 51 G CA 0.423 45.520 45.100 -0.004 0.000 0.693 51 G HN 0.601 nan 8.290 nan 0.000 0.515 52 R N -2.005 118.493 120.500 -0.004 0.000 2.752 52 R HA 0.595 4.934 4.340 -0.001 0.000 0.271 52 R C -0.998 175.301 176.300 -0.003 0.000 1.026 52 R CA -1.126 54.972 56.100 -0.003 0.000 0.901 52 R CB 0.369 30.668 30.300 -0.002 0.000 1.243 52 R HN 0.004 nan 8.270 nan 0.000 0.463 53 N N 1.085 119.783 118.700 -0.003 0.000 2.402 53 N HA 0.026 4.766 4.740 -0.001 0.000 0.259 53 N C 0.173 175.681 175.510 -0.003 0.000 1.167 53 N CA 0.321 53.368 53.050 -0.004 0.000 0.949 53 N CB 1.228 39.713 38.487 -0.004 0.000 1.212 53 N HN 0.725 nan 8.380 nan 0.000 0.493 54 T N 0.036 114.587 114.554 -0.004 0.000 3.014 54 T HA 0.046 4.395 4.350 -0.001 0.000 0.250 54 T C 1.110 175.809 174.700 -0.002 0.000 1.060 54 T CA 0.076 62.175 62.100 -0.001 0.000 1.040 54 T CB 0.041 68.909 68.868 0.001 0.000 0.971 54 T HN 0.453 nan 8.240 nan 0.000 0.497 55 N N 1.449 120.144 118.700 -0.008 0.000 2.909 55 N HA -0.215 4.524 4.740 -0.001 0.000 0.230 55 N C 1.032 176.533 175.510 -0.016 0.000 0.869 55 N CA 2.481 55.524 53.050 -0.013 0.000 1.071 55 N CB -1.441 37.041 38.487 -0.009 0.000 1.040 55 N HN 1.136 nan 8.380 nan 0.000 0.620 56 G N -3.519 105.277 108.800 -0.006 0.000 2.559 56 G HA2 0.041 4.000 3.960 -0.001 0.000 0.202 56 G HA3 0.041 4.000 3.960 -0.001 0.000 0.202 56 G C -0.569 174.346 174.900 0.024 0.000 0.992 56 G CA 0.060 45.161 45.100 0.001 0.000 0.764 56 G HN 0.610 nan 8.290 nan 0.000 0.525 57 V N 2.481 122.409 119.914 0.022 0.000 2.604 57 V HA 0.803 4.922 4.120 -0.001 0.000 0.305 57 V C 0.362 176.472 176.094 0.027 0.000 1.043 57 V CA -0.662 61.657 62.300 0.031 0.000 0.888 57 V CB 1.771 33.609 31.823 0.026 0.000 0.995 57 V HN 0.632 nan 8.190 nan 0.000 0.429 58 I N 0.930 121.521 120.570 0.034 0.000 3.067 58 I HA 0.876 5.045 4.170 -0.001 0.000 0.312 58 I C 0.307 176.440 176.117 0.027 0.000 1.073 58 I CA -0.631 60.685 61.300 0.027 0.000 1.016 58 I CB 2.497 40.513 38.000 0.028 0.000 1.227 58 I HN 0.650 nan 8.210 nan 0.000 0.456 59 T N -1.088 113.479 114.554 0.021 0.000 2.847 59 T HA 0.279 4.628 4.350 -0.001 0.000 0.279 59 T C 0.788 175.503 174.700 0.025 0.000 0.984 59 T CA -0.483 61.629 62.100 0.019 0.000 0.988 59 T CB 1.737 70.613 68.868 0.014 0.000 1.040 59 T HN 0.899 nan 8.240 nan 0.000 0.528 60 K N 0.199 120.611 120.400 0.021 0.000 2.063 60 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 60 K C 1.448 178.068 176.600 0.033 0.000 1.048 60 K CA 1.941 58.243 56.287 0.024 0.000 0.928 60 K CB -0.344 32.166 32.500 0.015 0.000 0.713 60 K HN 0.615 nan 8.250 nan 0.000 0.442 61 D N 0.687 121.102 120.400 0.026 0.000 2.117 61 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 61 D C 1.712 178.034 176.300 0.036 0.000 0.987 61 D CA 1.227 55.244 54.000 0.029 0.000 0.829 61 D CB -0.078 40.732 40.800 0.017 0.000 0.961 61 D HN 0.382 nan 8.370 nan 0.000 0.460 62 E N 0.438 120.656 120.200 0.029 0.000 2.077 62 E HA -0.118 4.232 4.350 -0.001 0.000 0.193 62 E C 2.103 178.725 176.600 0.038 0.000 0.989 62 E CA 0.999 57.414 56.400 0.024 0.000 0.800 62 E CB -0.057 29.651 29.700 0.013 0.000 0.746 62 E HN 0.203 nan 8.360 nan 0.000 0.452 63 A N 1.387 124.239 122.820 0.052 0.000 1.902 63 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 63 A C 1.904 179.572 177.584 0.141 0.000 1.181 63 A CA 1.554 53.639 52.037 0.079 0.000 0.623 63 A CB -0.404 18.637 19.000 0.069 0.000 0.818 63 A HN 0.170 nan 8.150 nan 0.000 0.443 64 E N -0.661 119.623 120.200 0.140 0.000 2.150 64 E HA -0.169 4.180 4.350 -0.001 0.000 0.193 64 E C 2.032 178.763 176.600 0.218 0.000 0.985 64 E CA 1.202 57.737 56.400 0.225 0.000 0.814 64 E CB -0.079 29.713 29.700 0.154 0.000 0.752 64 E HN 0.691 nan 8.360 nan 0.000 0.466 65 K N 1.172 121.647 120.400 0.125 0.000 2.025 65 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 65 K C 2.063 178.727 176.600 0.107 0.000 1.049 65 K CA 0.871 57.213 56.287 0.091 0.000 0.933 65 K CB -0.021 32.505 32.500 0.043 0.000 0.714 65 K HN 0.049 nan 8.250 nan 0.000 0.438 66 L N 0.254 121.528 121.223 0.085 0.000 2.079 66 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 66 L C 2.454 179.476 176.870 0.253 0.000 1.081 66 L CA 1.014 55.882 54.840 0.047 0.000 0.752 66 L CB -0.543 41.420 42.059 -0.160 0.000 0.896 66 L HN 0.230 nan 8.230 nan 0.000 0.433 67 F N 1.171 121.221 119.950 0.167 0.000 2.102 67 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 67 F C 2.270 178.254 175.800 0.308 0.000 1.105 67 F CA 1.878 60.045 58.000 0.278 0.000 1.239 67 F CB -0.670 38.483 39.000 0.255 0.000 0.991 67 F HN 0.125 nan 8.300 nan 0.000 0.474 68 N N -0.589 118.244 118.700 0.222 0.000 2.120 68 N HA -0.224 4.515 4.740 -0.001 0.000 0.188 68 N C 1.874 177.453 175.510 0.114 0.000 1.024 68 N CA 1.141 54.293 53.050 0.171 0.000 0.852 68 N CB -0.086 38.482 38.487 0.135 0.000 1.003 68 N HN 0.463 nan 8.380 nan 0.000 0.424 69 Q N -0.008 119.861 119.800 0.115 0.000 2.084 69 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 69 Q C 1.119 177.174 176.000 0.091 0.000 0.978 69 Q CA 1.322 57.178 55.803 0.087 0.000 0.844 69 Q CB 0.066 28.849 28.738 0.076 0.000 0.898 69 Q HN 0.452 nan 8.270 nan 0.000 0.426 70 D N -0.214 120.279 120.400 0.155 0.000 2.149 70 D HA -0.099 4.541 4.640 -0.001 0.000 0.201 70 D C 1.978 178.364 176.300 0.144 0.000 0.972 70 D CA 0.752 54.838 54.000 0.143 0.000 0.835 70 D CB -0.090 40.853 40.800 0.238 0.000 0.966 70 D HN 0.035 nan 8.370 nan 0.000 0.476 71 V N 1.164 121.133 119.914 0.091 0.000 2.295 71 V HA -0.222 3.898 4.120 -0.001 0.000 0.246 71 V C 2.135 178.196 176.094 -0.056 0.000 1.049 71 V CA 1.699 63.948 62.300 -0.085 0.000 1.024 71 V CB -0.400 31.047 31.823 -0.627 0.000 0.648 71 V HN 0.074 nan 8.190 nan 0.000 0.447 72 D N 0.252 120.641 120.400 -0.018 0.000 2.104 72 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 72 D C 2.166 178.458 176.300 -0.012 0.000 0.994 72 D CA 1.689 55.689 54.000 -0.000 0.000 0.830 72 D CB -0.183 40.634 40.800 0.028 0.000 0.959 72 D HN 0.379 nan 8.370 nan 0.000 0.452 73 A N 0.425 123.243 122.820 -0.004 0.000 1.933 73 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 73 A C 2.336 179.895 177.584 -0.041 0.000 1.175 73 A CA 2.298 54.322 52.037 -0.021 0.000 0.628 73 A CB -0.842 18.145 19.000 -0.021 0.000 0.814 73 A HN 0.290 nan 8.150 nan 0.000 0.444 74 A N -0.536 122.268 122.820 -0.027 0.000 1.877 74 A HA 0.010 4.329 4.320 -0.001 0.000 0.216 74 A C 2.231 179.764 177.584 -0.085 0.000 1.186 74 A CA 1.758 53.776 52.037 -0.031 0.000 0.620 74 A CB -0.953 18.081 19.000 0.056 0.000 0.822 74 A HN 0.384 nan 8.150 nan 0.000 0.443 75 V N 0.319 120.176 119.914 -0.095 0.000 2.295 75 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 75 V C 2.670 178.664 176.094 -0.166 0.000 1.049 75 V CA 2.300 64.498 62.300 -0.169 0.000 1.024 75 V CB -0.854 30.907 31.823 -0.103 0.000 0.648 75 V HN 0.668 nan 8.190 nan 0.000 0.447 76 R N 0.368 120.811 120.500 -0.095 0.000 2.096 76 R HA -0.180 4.159 4.340 -0.001 0.000 0.240 76 R C 2.335 178.585 176.300 -0.084 0.000 1.139 76 R CA 2.032 58.087 56.100 -0.074 0.000 0.952 76 R CB -0.837 29.436 30.300 -0.044 0.000 0.854 76 R HN 0.546 nan 8.270 nan 0.000 0.436 77 G N 0.995 109.744 108.800 -0.085 0.000 2.422 77 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.218 77 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.218 77 G C 1.529 176.371 174.900 -0.097 0.000 1.146 77 G CA 0.837 45.890 45.100 -0.078 0.000 0.769 77 G HN 0.300 nan 8.290 nan 0.000 0.547 78 I N 0.312 120.791 120.570 -0.152 0.000 2.179 78 I HA -0.110 4.059 4.170 -0.001 0.000 0.242 78 I C 2.609 178.627 176.117 -0.164 0.000 1.088 78 I CA 0.783 61.966 61.300 -0.195 0.000 1.357 78 I CB -0.165 37.596 38.000 -0.398 0.000 1.051 78 I HN 0.108 nan 8.210 nan 0.000 0.409 79 L N -0.052 121.065 121.223 -0.176 0.000 2.275 79 L HA -0.125 4.214 4.340 -0.001 0.000 0.215 79 L C 2.371 179.211 176.870 -0.051 0.000 1.119 79 L CA 1.024 55.803 54.840 -0.102 0.000 0.790 79 L CB -0.440 41.567 42.059 -0.087 0.000 0.919 79 L HN 0.159 nan 8.230 nan 0.000 0.443 80 R N -0.564 119.905 120.500 -0.052 0.000 2.297 80 R HA 0.049 4.388 4.340 -0.001 0.000 0.197 80 R C 0.704 176.988 176.300 -0.025 0.000 0.943 80 R CA -0.088 55.993 56.100 -0.032 0.000 1.038 80 R CB 0.073 30.354 30.300 -0.032 0.000 0.957 80 R HN 0.195 nan 8.270 nan 0.000 0.484 81 N N 0.338 119.020 118.700 -0.030 0.000 2.422 81 N HA 0.092 4.831 4.740 -0.001 0.000 0.266 81 N C 0.316 175.822 175.510 -0.006 0.000 1.007 81 N CA 0.042 53.081 53.050 -0.019 0.000 0.941 81 N CB 1.731 40.204 38.487 -0.024 0.000 1.115 81 N HN 0.040 nan 8.380 nan 0.000 0.492 82 A N 4.293 127.112 122.820 -0.001 0.000 2.019 82 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 82 A C 2.051 179.642 177.584 0.012 0.000 1.164 82 A CA 1.290 53.330 52.037 0.006 0.000 0.644 82 A CB -0.078 18.924 19.000 0.004 0.000 0.805 82 A HN 0.780 nan 8.150 nan 0.000 0.449 83 K N -0.658 119.749 120.400 0.012 0.000 2.098 83 K HA 0.187 4.506 4.320 -0.001 0.000 0.203 83 K C 1.740 178.356 176.600 0.027 0.000 1.051 83 K CA 0.641 56.939 56.287 0.018 0.000 0.957 83 K CB -0.139 32.371 32.500 0.017 0.000 0.738 83 K HN 0.460 nan 8.250 nan 0.000 0.447 84 L N 0.642 121.878 121.223 0.023 0.000 2.095 84 L HA -0.047 4.292 4.340 -0.001 0.000 0.204 84 L C 2.509 179.420 176.870 0.069 0.000 1.080 84 L CA 0.897 55.759 54.840 0.036 0.000 0.759 84 L CB -0.378 41.683 42.059 0.003 0.000 0.914 84 L HN 0.150 nan 8.230 nan 0.000 0.439 85 K N 0.729 121.156 120.400 0.045 0.000 2.009 85 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 85 K C -0.496 176.178 176.600 0.123 0.000 1.049 85 K CA 1.764 58.097 56.287 0.076 0.000 0.929 85 K CB -0.826 31.697 32.500 0.039 0.000 0.714 85 K HN 0.171 nan 8.250 nan 0.000 0.440 86 P HA -0.119 nan 4.420 nan 0.000 0.218 86 P C 1.517 178.868 177.300 0.085 0.000 1.149 86 P CA 1.087 64.231 63.100 0.073 0.000 0.817 86 P CB -0.027 31.699 31.700 0.043 0.000 0.785 87 V N -0.810 119.161 119.914 0.095 0.000 2.307 87 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 87 V C 2.616 178.798 176.094 0.147 0.000 1.045 87 V CA 1.695 64.053 62.300 0.098 0.000 1.024 87 V CB -1.636 30.235 31.823 0.080 0.000 0.651 87 V HN -0.033 nan 8.190 nan 0.000 0.449 88 Y N 1.605 121.938 120.300 0.054 0.000 2.128 88 Y HA -0.282 4.266 4.550 -0.003 0.000 0.284 88 Y C 2.387 178.322 175.900 0.059 0.000 1.154 88 Y CA 2.136 60.274 58.100 0.064 0.000 1.149 88 Y CB -0.357 38.130 38.460 0.046 0.000 0.976 88 Y HN 0.308 nan 8.280 nan 0.000 0.505 89 D N -0.742 119.750 120.400 0.155 0.000 2.182 89 D HA -0.176 4.463 4.640 -0.001 0.000 0.201 89 D C 2.388 178.690 176.300 0.003 0.000 0.986 89 D CA 1.620 55.657 54.000 0.063 0.000 0.847 89 D CB -0.480 40.377 40.800 0.095 0.000 0.942 89 D HN 0.501 nan 8.370 nan 0.000 0.467 90 S N -0.543 115.173 115.700 0.027 0.000 2.489 90 S HA -0.011 4.458 4.470 -0.001 0.000 0.228 90 S C 1.022 175.650 174.600 0.047 0.000 0.995 90 S CA -0.055 58.166 58.200 0.035 0.000 0.934 90 S CB -0.188 63.039 63.200 0.045 0.000 0.771 90 S HN 0.103 nan 8.310 nan 0.000 0.522 91 L N 3.044 124.268 121.223 0.002 0.000 2.399 91 L HA 0.357 4.696 4.340 -0.001 0.000 0.266 91 L C 0.584 177.413 176.870 -0.069 0.000 1.114 91 L CA -0.927 53.922 54.840 0.014 0.000 0.804 91 L CB 0.511 42.553 42.059 -0.029 0.000 1.146 91 L HN 0.383 nan 8.230 nan 0.000 0.451 92 D N 1.326 121.695 120.400 -0.052 0.000 2.371 92 D HA 0.042 4.681 4.640 -0.001 0.000 0.242 92 D C 0.764 176.971 176.300 -0.155 0.000 1.218 92 D CA -0.103 53.840 54.000 -0.095 0.000 0.945 92 D CB 1.387 42.128 40.800 -0.097 0.000 1.137 92 D HN 0.581 nan 8.370 nan 0.000 0.464 93 A N 0.894 123.639 122.820 -0.125 0.000 1.972 93 A HA -0.091 4.229 4.320 -0.001 0.000 0.219 93 A C 2.350 179.844 177.584 -0.149 0.000 1.169 93 A CA 1.287 53.259 52.037 -0.108 0.000 0.635 93 A CB -0.754 18.228 19.000 -0.030 0.000 0.810 93 A HN 0.446 nan 8.150 nan 0.000 0.446 94 V N -0.062 119.702 119.914 -0.251 0.000 2.307 94 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 94 V C 2.572 178.343 176.094 -0.539 0.000 1.045 94 V CA 2.123 64.111 62.300 -0.520 0.000 1.024 94 V CB -0.796 30.584 31.823 -0.738 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.244 120.009 120.500 -0.412 0.000 2.115 95 R HA -0.078 4.262 4.340 -0.001 0.000 0.230 95 R C 2.504 178.668 176.300 -0.226 0.000 1.111 95 R CA 1.042 56.932 56.100 -0.350 0.000 0.976 95 R CB -0.321 29.865 30.300 -0.190 0.000 0.870 95 R HN 0.477 nan 8.270 nan 0.000 0.445 96 R N 0.418 120.794 120.500 -0.207 0.000 2.105 96 R HA -0.106 4.233 4.340 -0.001 0.000 0.239 96 R C 2.317 178.618 176.300 0.001 0.000 1.135 96 R CA 1.426 57.425 56.100 -0.167 0.000 0.967 96 R CB -0.341 29.724 30.300 -0.391 0.000 0.861 96 R HN 0.203 nan 8.270 nan 0.000 0.442 97 A N 1.183 123.949 122.820 -0.091 0.000 1.902 97 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 97 A C 2.372 179.873 177.584 -0.139 0.000 1.181 97 A CA 1.657 53.667 52.037 -0.046 0.000 0.623 97 A CB -0.629 18.420 19.000 0.081 0.000 0.818 97 A HN 0.400 nan 8.150 nan 0.000 0.443 98 A N -0.100 122.498 122.820 -0.370 0.000 1.908 98 A HA 0.122 4.441 4.320 -0.001 0.000 0.218 98 A C 2.500 179.908 177.584 -0.294 0.000 1.181 98 A CA 2.184 53.873 52.037 -0.579 0.000 0.627 98 A CB -1.004 17.127 19.000 -1.448 0.000 0.818 98 A HN 1.057 nan 8.150 nan 0.000 0.445 99 A N 0.030 122.830 122.820 -0.033 0.000 1.877 99 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 99 A C 2.114 179.782 177.584 0.139 0.000 1.186 99 A CA 1.566 53.769 52.037 0.278 0.000 0.620 99 A CB -0.651 18.606 19.000 0.428 0.000 0.822 99 A HN 0.500 nan 8.150 nan 0.000 0.443 100 I N 0.084 120.724 120.570 0.117 0.000 2.208 100 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 100 I C 2.519 178.673 176.117 0.062 0.000 1.097 100 I CA 1.423 62.759 61.300 0.060 0.000 1.363 100 I CB -0.489 37.529 38.000 0.030 0.000 1.051 100 I HN 0.427 nan 8.210 nan 0.000 0.413 101 N N 1.342 120.057 118.700 0.026 0.000 2.069 101 N HA -0.210 4.529 4.740 -0.001 0.000 0.191 101 N C 1.964 177.538 175.510 0.107 0.000 1.031 101 N CA 1.833 54.913 53.050 0.050 0.000 0.852 101 N CB -0.128 38.379 38.487 0.033 0.000 1.018 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N 0.018 119.637 119.600 0.031 0.000 2.080 102 M HA -0.156 4.323 4.480 -0.001 0.000 0.260 102 M C 2.225 178.464 176.300 -0.101 0.000 1.068 102 M CA 1.267 56.484 55.300 -0.138 0.000 1.109 102 M CB -0.253 32.170 32.600 -0.295 0.000 1.342 102 M HN -0.031 nan 8.290 nan 0.000 0.405 103 V N -0.313 119.585 119.914 -0.027 0.000 2.427 103 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 103 V C 2.085 178.208 176.094 0.048 0.000 1.051 103 V CA 1.669 63.958 62.300 -0.018 0.000 1.048 103 V CB -0.792 31.017 31.823 -0.024 0.000 0.666 103 V HN 0.349 nan 8.190 nan 0.000 0.456 104 F N 0.751 120.681 119.950 -0.033 0.000 2.126 104 F HA -0.257 4.269 4.527 -0.002 0.000 0.299 104 F C 2.577 178.393 175.800 0.026 0.000 1.096 104 F CA 2.426 60.430 58.000 0.007 0.000 1.255 104 F CB -0.184 38.840 39.000 0.039 0.000 0.997 104 F HN 0.128 nan 8.300 nan 0.000 0.479 105 Q N -0.635 119.348 119.800 0.304 0.000 2.083 105 Q HA -0.130 4.210 4.340 -0.001 0.000 0.198 105 Q C 1.858 177.911 176.000 0.088 0.000 0.969 105 Q CA 1.597 57.538 55.803 0.230 0.000 0.838 105 Q CB 0.032 28.924 28.738 0.257 0.000 0.900 105 Q HN 0.486 nan 8.270 nan 0.000 0.436 106 M N -1.156 118.446 119.600 0.004 0.000 2.304 106 M HA 0.250 4.729 4.480 -0.001 0.000 0.281 106 M C 0.263 176.547 176.300 -0.027 0.000 1.014 106 M CA 0.450 55.741 55.300 -0.016 0.000 1.054 106 M CB 1.875 34.423 32.600 -0.087 0.000 1.551 106 M HN 0.277 nan 8.290 nan 0.000 0.548 107 G N 1.153 109.923 108.800 -0.049 0.000 2.712 107 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.686 107 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.686 107 G C -0.190 174.682 174.900 -0.047 0.000 1.321 107 G CA -0.483 44.583 45.100 -0.057 0.000 0.813 107 G HN 0.355 nan 8.290 nan 0.000 0.599 108 E N -0.093 120.079 120.200 -0.047 0.000 2.077 108 E HA -0.029 4.321 4.350 -0.001 0.000 0.193 108 E C 2.810 179.399 176.600 -0.018 0.000 0.989 108 E CA 2.250 58.627 56.400 -0.039 0.000 0.800 108 E CB -0.269 29.405 29.700 -0.043 0.000 0.746 108 E HN 0.594 nan 8.360 nan 0.000 0.452 109 T N -0.088 114.458 114.554 -0.013 0.000 2.708 109 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 109 T C 1.945 176.662 174.700 0.028 0.000 1.037 109 T CA 1.360 63.462 62.100 0.003 0.000 1.146 109 T CB -0.779 68.087 68.868 -0.003 0.000 0.865 109 T HN 0.407 nan 8.240 nan 0.000 0.435 110 G N 1.095 109.915 108.800 0.032 0.000 2.446 110 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 110 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 110 G C 1.702 176.692 174.900 0.150 0.000 1.168 110 G CA 0.996 46.144 45.100 0.081 0.000 0.771 110 G HN 0.446 nan 8.290 nan 0.000 0.551 111 V N 1.556 121.499 119.914 0.047 0.000 2.427 111 V HA -0.071 4.048 4.120 -0.001 0.000 0.248 111 V C 3.285 179.440 176.094 0.100 0.000 1.051 111 V CA 1.766 64.063 62.300 -0.005 0.000 1.048 111 V CB -0.821 30.913 31.823 -0.148 0.000 0.666 111 V HN 0.462 nan 8.190 nan 0.000 0.456 112 A N 0.696 123.554 122.820 0.064 0.000 2.131 112 A HA -0.070 4.249 4.320 -0.001 0.000 0.220 112 A C 2.270 179.907 177.584 0.088 0.000 1.158 112 A CA 1.613 53.686 52.037 0.060 0.000 0.665 112 A CB -0.896 18.121 19.000 0.028 0.000 0.795 112 A HN 0.557 nan 8.150 nan 0.000 0.460 113 G N -1.912 106.961 108.800 0.121 0.000 2.650 113 G HA2 0.048 4.007 3.960 -0.001 0.000 0.214 113 G HA3 0.048 4.007 3.960 -0.001 0.000 0.214 113 G C 0.494 175.431 174.900 0.061 0.000 1.136 113 G CA 0.033 45.178 45.100 0.074 0.000 0.789 113 G HN 0.398 nan 8.290 nan 0.000 0.536 114 F N 2.372 122.305 119.950 -0.029 0.000 2.798 114 F HA 0.183 4.708 4.527 -0.003 0.000 0.324 114 F C 2.101 177.884 175.800 -0.029 0.000 1.210 114 F CA -0.121 57.863 58.000 -0.027 0.000 1.379 114 F CB -0.557 38.413 39.000 -0.050 0.000 1.368 114 F HN -0.050 nan 8.300 nan 0.000 0.565 115 T N -0.657 113.941 114.554 0.073 0.000 2.624 115 T HA -0.263 4.086 4.350 -0.001 0.000 0.268 115 T C 2.021 176.739 174.700 0.030 0.000 1.041 115 T CA 1.835 63.959 62.100 0.040 0.000 1.159 115 T CB -0.097 68.777 68.868 0.009 0.000 0.863 115 T HN 0.347 nan 8.240 nan 0.000 0.434 116 N N 0.932 119.643 118.700 0.017 0.000 2.188 116 N HA -0.009 4.730 4.740 -0.001 0.000 0.184 116 N C 2.215 177.738 175.510 0.021 0.000 1.018 116 N CA 0.976 54.031 53.050 0.007 0.000 0.858 116 N CB -0.501 37.982 38.487 -0.008 0.000 0.989 116 N HN 0.301 nan 8.380 nan 0.000 0.426 117 S N 1.492 117.231 115.700 0.066 0.000 2.368 117 S HA 0.008 4.478 4.470 -0.001 0.000 0.225 117 S C 2.184 176.784 174.600 -0.001 0.000 1.030 117 S CA 0.648 58.889 58.200 0.067 0.000 0.999 117 S CB -0.305 63.011 63.200 0.193 0.000 0.844 117 S HN 0.229 nan 8.310 nan 0.000 0.459 118 L N 0.905 122.139 121.223 0.018 0.000 2.042 118 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 118 L C 2.756 179.614 176.870 -0.021 0.000 1.076 118 L CA 1.352 56.185 54.840 -0.012 0.000 0.749 118 L CB -0.406 41.665 42.059 0.020 0.000 0.893 118 L HN 0.231 nan 8.230 nan 0.000 0.432 119 R N -0.003 120.487 120.500 -0.017 0.000 2.081 119 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 119 R C 2.374 178.636 176.300 -0.063 0.000 1.131 119 R CA 1.511 57.592 56.100 -0.033 0.000 0.960 119 R CB -0.124 30.160 30.300 -0.026 0.000 0.856 119 R HN 0.277 nan 8.270 nan 0.000 0.436 120 M N 0.218 119.780 119.600 -0.063 0.000 2.159 120 M HA -0.174 4.305 4.480 -0.001 0.000 0.263 120 M C 2.165 178.372 176.300 -0.155 0.000 1.063 120 M CA 1.509 56.749 55.300 -0.099 0.000 1.110 120 M CB -0.195 32.369 32.600 -0.061 0.000 1.374 120 M HN 0.188 nan 8.290 nan 0.000 0.411 121 L N -0.294 120.872 121.223 -0.096 0.000 2.017 121 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 121 L C 2.657 179.463 176.870 -0.106 0.000 1.073 121 L CA 1.485 56.299 54.840 -0.043 0.000 0.745 121 L CB -0.696 41.358 42.059 -0.009 0.000 0.894 121 L HN 0.394 nan 8.230 nan 0.000 0.432 122 Q N -0.074 119.681 119.800 -0.074 0.000 2.170 122 Q HA -0.239 4.101 4.340 -0.001 0.000 0.203 122 Q C 2.089 178.003 176.000 -0.143 0.000 0.976 122 Q CA 1.371 57.135 55.803 -0.065 0.000 0.858 122 Q CB 0.093 28.813 28.738 -0.030 0.000 0.907 122 Q HN 0.531 nan 8.270 nan 0.000 0.433 123 Q N -0.041 119.642 119.800 -0.195 0.000 2.472 123 Q HA -0.033 4.307 4.340 -0.001 0.000 0.208 123 Q C -0.302 175.455 176.000 -0.405 0.000 0.958 123 Q CA 0.470 56.135 55.803 -0.230 0.000 0.932 123 Q CB 0.323 28.951 28.738 -0.184 0.000 1.007 123 Q HN 0.218 nan 8.270 nan 0.000 0.508 124 K N 0.159 120.136 120.400 -0.706 0.000 3.129 124 K HA -0.200 4.119 4.320 -0.001 0.000 0.273 124 K C -0.703 175.106 176.600 -1.319 0.000 1.123 124 K CA 0.469 55.852 56.287 -1.506 0.000 0.800 124 K CB -1.298 30.645 32.500 -0.928 0.000 1.238 124 K HN 0.222 nan 8.250 nan 0.000 0.492 125 R N 0.311 120.354 120.500 -0.761 0.000 3.235 125 R HA 0.096 4.435 4.340 -0.001 0.000 0.232 125 R C 0.645 176.816 176.300 -0.216 0.000 1.475 125 R CA -0.251 55.608 56.100 -0.402 0.000 1.405 125 R CB -0.163 30.007 30.300 -0.216 0.000 1.266 125 R HN 0.291 nan 8.270 nan 0.000 0.650 126 W N 0.559 121.863 121.300 0.006 0.000 2.381 126 W HA -0.122 4.538 4.660 0.000 0.000 0.301 126 W C 1.237 177.770 176.519 0.023 0.000 1.205 126 W CA 0.266 57.623 57.345 0.020 0.000 1.285 126 W CB 0.098 29.577 29.460 0.032 0.000 1.133 126 W HN 0.392 nan 8.180 nan 0.000 0.521 127 D N 0.320 120.857 120.400 0.229 0.000 2.117 127 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 127 D C 1.772 178.125 176.300 0.088 0.000 0.982 127 D CA 1.405 55.488 54.000 0.139 0.000 0.828 127 D CB -0.456 40.402 40.800 0.095 0.000 0.967 127 D HN 0.262 nan 8.370 nan 0.000 0.464 128 E N 0.453 120.685 120.200 0.054 0.000 2.077 128 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 128 E C 2.107 178.729 176.600 0.035 0.000 0.989 128 E CA 0.976 57.390 56.400 0.023 0.000 0.800 128 E CB -0.073 29.621 29.700 -0.011 0.000 0.746 128 E HN 0.202 nan 8.360 nan 0.000 0.452 129 A N 1.546 124.398 122.820 0.054 0.000 1.908 129 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 129 A C 2.398 180.037 177.584 0.092 0.000 1.181 129 A CA 1.830 53.904 52.037 0.062 0.000 0.627 129 A CB -0.716 18.332 19.000 0.081 0.000 0.818 129 A HN 0.304 nan 8.150 nan 0.000 0.445 130 A N -0.631 122.266 122.820 0.128 0.000 1.902 130 A HA -0.006 4.313 4.320 -0.001 0.000 0.217 130 A C 2.240 179.862 177.584 0.063 0.000 1.181 130 A CA 1.800 53.915 52.037 0.130 0.000 0.623 130 A CB -0.989 18.094 19.000 0.138 0.000 0.818 130 A HN 0.407 nan 8.150 nan 0.000 0.443 131 V N 1.181 121.115 119.914 0.034 0.000 2.287 131 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 131 V C 2.517 178.601 176.094 -0.017 0.000 1.053 131 V CA 2.211 64.502 62.300 -0.015 0.000 1.027 131 V CB -0.943 30.875 31.823 -0.008 0.000 0.646 131 V HN 0.743 nan 8.190 nan 0.000 0.447 132 N N 0.121 118.836 118.700 0.025 0.000 2.142 132 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 132 N C 1.901 177.479 175.510 0.113 0.000 1.023 132 N CA 1.378 54.454 53.050 0.043 0.000 0.852 132 N CB -0.070 38.444 38.487 0.045 0.000 0.998 132 N HN 0.426 nan 8.380 nan 0.000 0.424 133 L N 0.845 122.178 121.223 0.185 0.000 2.127 133 L HA -0.130 4.209 4.340 -0.001 0.000 0.211 133 L C 2.465 179.544 176.870 0.349 0.000 1.089 133 L CA 1.253 56.329 54.840 0.394 0.000 0.757 133 L CB -0.351 41.947 42.059 0.398 0.000 0.899 133 L HN 0.178 nan 8.230 nan 0.000 0.434 134 A N -0.622 122.200 122.820 0.003 0.000 2.119 134 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 134 A C 1.301 178.705 177.584 -0.299 0.000 1.153 134 A CA 0.628 52.391 52.037 -0.457 0.000 0.692 134 A CB -0.237 18.197 19.000 -0.944 0.000 0.799 134 A HN 0.248 nan 8.150 nan 0.000 0.458 135 K N 1.845 122.200 120.400 -0.075 0.000 2.307 135 K HA 0.240 4.559 4.320 -0.001 0.000 0.240 135 K C -0.614 176.012 176.600 0.042 0.000 1.214 135 K CA 0.231 56.502 56.287 -0.026 0.000 1.149 135 K CB -0.156 32.324 32.500 -0.033 0.000 1.668 135 K HN 0.500 nan 8.250 nan 0.000 0.314 136 S N -1.132 114.649 115.700 0.134 0.000 2.547 136 S HA 0.269 4.738 4.470 -0.001 0.000 0.270 136 S C 0.511 175.263 174.600 0.253 0.000 1.150 136 S CA -1.170 57.147 58.200 0.195 0.000 0.850 136 S CB 1.927 65.387 63.200 0.434 0.000 1.118 136 S HN 0.486 nan 8.310 nan 0.000 0.461 137 R N 0.017 120.644 120.500 0.211 0.000 2.091 137 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 137 R C 1.859 178.350 176.300 0.318 0.000 1.136 137 R CA 2.271 58.499 56.100 0.214 0.000 0.959 137 R CB -0.497 29.902 30.300 0.166 0.000 0.856 137 R HN 0.794 nan 8.270 nan 0.000 0.437 138 W N 0.670 122.109 121.300 0.233 0.000 2.301 138 W HA -0.333 4.327 4.660 -0.000 0.000 0.325 138 W C 1.951 178.610 176.519 0.233 0.000 1.250 138 W CA 2.049 59.546 57.345 0.254 0.000 1.261 138 W CB -1.174 28.510 29.460 0.373 0.000 1.157 138 W HN 0.234 nan 8.180 nan 0.000 0.473 139 Y N 1.465 121.754 120.300 -0.019 0.000 2.181 139 Y HA -0.240 4.310 4.550 -0.001 0.000 0.288 139 Y C 2.229 178.049 175.900 -0.134 0.000 1.146 139 Y CA 2.726 60.654 58.100 -0.287 0.000 1.164 139 Y CB -0.958 37.412 38.460 -0.150 0.000 0.982 139 Y HN 0.033 nan 8.280 nan 0.000 0.515 140 N N -0.478 118.296 118.700 0.123 0.000 2.166 140 N HA -0.181 4.558 4.740 -0.001 0.000 0.186 140 N C 1.649 177.128 175.510 -0.053 0.000 1.019 140 N CA 1.512 54.580 53.050 0.030 0.000 0.856 140 N CB -0.081 38.472 38.487 0.109 0.000 0.993 140 N HN 0.379 nan 8.380 nan 0.000 0.426 141 Q N -0.604 119.192 119.800 -0.007 0.000 2.163 141 Q HA 0.055 4.394 4.340 -0.001 0.000 0.198 141 Q C 0.492 176.459 176.000 -0.055 0.000 0.954 141 Q CA 1.033 56.832 55.803 -0.007 0.000 0.851 141 Q CB 0.004 28.778 28.738 0.059 0.000 0.928 141 Q HN 0.437 nan 8.270 nan 0.000 0.459 142 T N -1.663 112.824 114.554 -0.111 0.000 3.466 142 T HA 0.293 4.643 4.350 -0.001 0.000 0.297 142 T C -2.251 172.248 174.700 -0.335 0.000 1.640 142 T CA -1.579 60.431 62.100 -0.151 0.000 1.631 142 T CB 1.325 70.176 68.868 -0.028 0.000 0.928 142 T HN -0.091 nan 8.240 nan 0.000 0.688 143 P HA -0.047 nan 4.420 nan 0.000 0.217 143 P C 1.109 178.138 177.300 -0.452 0.000 1.151 143 P CA 0.927 63.630 63.100 -0.661 0.000 0.828 143 P CB 0.267 31.576 31.700 -0.653 0.000 0.788 144 N N -0.199 118.336 118.700 -0.275 0.000 2.142 144 N HA -0.112 4.628 4.740 -0.001 0.000 0.186 144 N C 2.012 177.423 175.510 -0.165 0.000 1.023 144 N CA 0.805 53.740 53.050 -0.192 0.000 0.852 144 N CB -0.791 37.614 38.487 -0.136 0.000 0.998 144 N HN 0.076 nan 8.380 nan 0.000 0.424 145 R N 0.988 121.406 120.500 -0.136 0.000 2.066 145 R HA 0.031 4.370 4.340 -0.001 0.000 0.232 145 R C 1.827 178.081 176.300 -0.076 0.000 1.131 145 R CA 1.274 57.344 56.100 -0.050 0.000 0.955 145 R CB -0.352 29.973 30.300 0.042 0.000 0.851 145 R HN 0.182 nan 8.270 nan 0.000 0.432 146 A N 1.376 124.006 122.820 -0.318 0.000 1.902 146 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 146 A C 2.106 179.548 177.584 -0.236 0.000 1.181 146 A CA 1.606 53.263 52.037 -0.633 0.000 0.623 146 A CB -0.329 17.876 19.000 -1.325 0.000 0.818 146 A HN 0.335 nan 8.150 nan 0.000 0.443 147 K N -0.613 119.694 120.400 -0.156 0.000 2.063 147 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 147 K C 2.333 178.928 176.600 -0.008 0.000 1.048 147 K CA 1.571 57.849 56.287 -0.015 0.000 0.928 147 K CB -0.196 32.279 32.500 -0.042 0.000 0.713 147 K HN 0.415 nan 8.250 nan 0.000 0.442 148 R N 0.344 120.807 120.500 -0.062 0.000 2.073 148 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 148 R C 2.330 178.694 176.300 0.107 0.000 1.134 148 R CA 1.369 57.410 56.100 -0.099 0.000 0.952 148 R CB -0.472 29.609 30.300 -0.364 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.448 121.483 119.914 0.202 0.000 2.295 149 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 149 V C 2.289 178.526 176.094 0.237 0.000 1.049 149 V CA 1.693 64.148 62.300 0.258 0.000 1.024 149 V CB -0.390 31.709 31.823 0.460 0.000 0.648 149 V HN 0.270 nan 8.190 nan 0.000 0.447 150 I N 0.013 120.776 120.570 0.322 0.000 2.226 150 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 150 I C 2.540 178.792 176.117 0.225 0.000 1.100 150 I CA 1.841 63.361 61.300 0.367 0.000 1.374 150 I CB -0.658 37.505 38.000 0.272 0.000 1.057 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N 0.076 114.703 114.554 0.122 0.000 2.788 151 T HA -0.160 4.189 4.350 -0.001 0.000 0.268 151 T C 1.879 176.581 174.700 0.003 0.000 1.044 151 T CA 1.974 64.109 62.100 0.059 0.000 1.139 151 T CB -0.314 68.570 68.868 0.027 0.000 0.867 151 T HN 0.404 nan 8.240 nan 0.000 0.454 152 T N 1.613 116.153 114.554 -0.022 0.000 2.746 152 T HA -0.027 4.322 4.350 -0.001 0.000 0.267 152 T C 1.556 176.091 174.700 -0.276 0.000 1.039 152 T CA 0.971 62.952 62.100 -0.198 0.000 1.142 152 T CB -0.474 68.245 68.868 -0.248 0.000 0.866 152 T HN 0.273 nan 8.240 nan 0.000 0.444 153 F N 1.327 121.210 119.950 -0.111 0.000 2.171 153 F HA 0.075 4.602 4.527 -0.001 0.000 0.300 153 F C 2.564 178.218 175.800 -0.244 0.000 1.090 153 F CA 0.618 58.523 58.000 -0.157 0.000 1.293 153 F CB -0.417 38.603 39.000 0.033 0.000 1.013 153 F HN -0.008 nan 8.300 nan 0.000 0.486 154 R N -0.042 120.509 120.500 0.084 0.000 2.075 154 R HA -0.134 4.205 4.340 -0.001 0.000 0.232 154 R C 2.042 178.241 176.300 -0.169 0.000 1.126 154 R CA 2.029 58.157 56.100 0.047 0.000 0.963 154 R CB -0.326 30.033 30.300 0.098 0.000 0.858 154 R HN 0.408 nan 8.270 nan 0.000 0.435 155 T N -4.673 109.755 114.554 -0.211 0.000 2.990 155 T HA 0.202 4.551 4.350 -0.001 0.000 0.249 155 T C 1.263 175.759 174.700 -0.339 0.000 1.039 155 T CA 0.480 62.446 62.100 -0.224 0.000 1.036 155 T CB 0.660 69.454 68.868 -0.122 0.000 0.994 155 T HN 0.363 nan 8.240 nan 0.000 0.489 156 G N 2.037 110.574 108.800 -0.439 0.000 2.203 156 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.263 156 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.263 156 G C 0.235 174.892 174.900 -0.404 0.000 1.012 156 G CA 0.888 45.709 45.100 -0.466 0.000 0.749 156 G HN 1.257 nan 8.290 nan 0.000 0.512 157 T N -4.623 109.720 114.554 -0.352 0.000 2.910 157 T HA 0.586 4.935 4.350 -0.001 0.000 0.287 157 T C 0.431 174.947 174.700 -0.308 0.000 1.050 157 T CA -0.580 61.352 62.100 -0.279 0.000 1.011 157 T CB 1.376 70.188 68.868 -0.093 0.000 1.195 157 T HN 0.289 nan 8.240 nan 0.000 0.540 158 W N 0.264 121.563 121.300 -0.001 0.000 3.400 158 W HA 0.255 4.915 4.660 -0.001 0.000 0.347 158 W C 0.795 177.372 176.519 0.097 0.000 1.218 158 W CA -0.595 56.784 57.345 0.057 0.000 1.837 158 W CB 0.058 29.534 29.460 0.027 0.000 1.067 158 W HN 0.736 nan 8.180 nan 0.000 0.701 159 D N 0.774 121.300 120.400 0.209 0.000 2.182 159 D HA -0.193 4.446 4.640 -0.001 0.000 0.201 159 D C 2.215 178.579 176.300 0.108 0.000 0.986 159 D CA 1.544 55.624 54.000 0.133 0.000 0.847 159 D CB -0.394 40.441 40.800 0.059 0.000 0.942 159 D HN 0.178 nan 8.370 nan 0.000 0.467 160 A N -0.794 122.089 122.820 0.105 0.000 2.168 160 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 160 A C 1.055 178.498 177.584 -0.235 0.000 1.152 160 A CA 0.626 52.620 52.037 -0.071 0.000 0.716 160 A CB -0.437 18.480 19.000 -0.139 0.000 0.794 160 A HN 0.271 nan 8.150 nan 0.000 0.465 161 Y N -0.298 120.073 120.300 0.118 0.000 2.481 161 Y HA 0.205 4.754 4.550 -0.002 0.000 0.247 161 Y C 0.303 176.226 175.900 0.039 0.000 1.151 161 Y CA -0.390 57.761 58.100 0.085 0.000 1.238 161 Y CB 0.575 39.110 38.460 0.125 0.000 1.179 161 Y HN -0.043 nan 8.280 nan 0.000 0.524 162 K N 1.194 121.680 120.400 0.144 0.000 2.174 162 K HA 0.135 4.454 4.320 -0.001 0.000 0.275 162 K C 0.705 177.326 176.600 0.034 0.000 1.015 162 K CA 0.007 56.342 56.287 0.079 0.000 0.933 162 K CB 1.060 33.607 32.500 0.080 0.000 1.025 162 K HN 0.328 nan 8.250 nan 0.000 0.463 163 N N -0.417 118.295 118.700 0.020 0.000 2.723 163 N HA -0.239 4.500 4.740 -0.001 0.000 0.203 163 N C -0.473 175.036 175.510 -0.002 0.000 1.197 163 N CA 1.351 54.403 53.050 0.004 0.000 1.848 163 N CB -0.895 37.591 38.487 -0.003 0.000 0.911 163 N HN 0.438 nan 8.380 nan 0.000 0.520 164 L N 0.000 121.223 121.223 -0.001 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 164 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502