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 2b74_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 YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.754 176.300 -0.910 0.000 1.140 1 M CA 0.000 54.752 55.300 -0.912 0.000 0.988 1 M CB 0.000 31.608 32.600 -1.653 0.000 1.302 2 N N 1.945 120.190 118.700 -0.759 0.000 3.039 2 N HA 0.486 5.225 4.740 -0.001 0.000 0.257 2 N C -0.136 175.201 175.510 -0.289 0.000 1.497 2 N CA -0.747 52.096 53.050 -0.345 0.000 0.861 2 N CB 0.291 38.736 38.487 -0.071 0.000 1.479 2 N HN 0.584 nan 8.380 nan 0.000 0.547 3 I N -0.390 120.125 120.570 -0.092 0.000 2.264 3 I HA 0.008 4.177 4.170 -0.001 0.000 0.248 3 I C 1.029 176.968 176.117 -0.297 0.000 1.111 3 I CA 1.375 62.562 61.300 -0.189 0.000 1.382 3 I CB -0.559 37.300 38.000 -0.235 0.000 1.060 3 I HN 0.600 nan 8.210 nan 0.000 0.418 4 F N 0.957 120.834 119.950 -0.122 0.000 2.113 4 F HA -0.136 4.390 4.527 -0.001 0.000 0.297 4 F C 2.525 178.368 175.800 0.071 0.000 1.103 4 F CA 1.797 59.781 58.000 -0.027 0.000 1.248 4 F CB -0.707 38.254 39.000 -0.065 0.000 0.999 4 F HN 0.109 nan 8.300 nan 0.000 0.475 5 E N -0.336 119.911 120.200 0.078 0.000 2.150 5 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 5 E C 2.199 178.725 176.600 -0.124 0.000 0.985 5 E CA 0.933 57.311 56.400 -0.036 0.000 0.814 5 E CB -0.206 29.402 29.700 -0.154 0.000 0.752 5 E HN 0.408 nan 8.360 nan 0.000 0.466 6 M N 0.638 120.082 119.600 -0.260 0.000 2.059 6 M HA -0.174 4.305 4.480 -0.001 0.000 0.259 6 M C 2.111 178.318 176.300 -0.155 0.000 1.072 6 M CA 1.526 56.594 55.300 -0.386 0.000 1.117 6 M CB -0.000 32.314 32.600 -0.476 0.000 1.320 6 M HN 0.134 nan 8.290 nan 0.000 0.408 7 L N -0.259 120.899 121.223 -0.108 0.000 2.131 7 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 7 L C 2.599 179.409 176.870 -0.100 0.000 1.092 7 L CA 0.993 55.767 54.840 -0.110 0.000 0.759 7 L CB -0.597 41.323 42.059 -0.231 0.000 0.903 7 L HN 0.344 nan 8.230 nan 0.000 0.435 8 R N 0.841 121.306 120.500 -0.057 0.000 2.096 8 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 8 R C 1.977 178.241 176.300 -0.060 0.000 1.127 8 R CA 1.580 57.594 56.100 -0.142 0.000 0.968 8 R CB -0.471 29.788 30.300 -0.067 0.000 0.861 8 R HN 0.272 nan 8.270 nan 0.000 0.440 9 I N 0.429 121.003 120.570 0.008 0.000 2.202 9 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 9 I C 1.412 177.577 176.117 0.080 0.000 1.091 9 I CA 1.523 62.864 61.300 0.067 0.000 1.368 9 I CB -0.253 37.854 38.000 0.177 0.000 1.058 9 I HN 0.164 nan 8.210 nan 0.000 0.410 10 D N 0.326 120.793 120.400 0.112 0.000 2.224 10 D HA -0.117 4.523 4.640 -0.001 0.000 0.205 10 D C 1.974 178.322 176.300 0.079 0.000 0.965 10 D CA 1.023 55.095 54.000 0.120 0.000 0.852 10 D CB 0.005 40.909 40.800 0.173 0.000 0.947 10 D HN 0.377 nan 8.370 nan 0.000 0.494 11 E N -0.231 119.991 120.200 0.037 0.000 2.413 11 E HA 0.246 4.596 4.350 -0.001 0.000 0.203 11 E C 1.326 177.936 176.600 0.016 0.000 0.957 11 E CA 0.433 56.872 56.400 0.066 0.000 0.950 11 E CB 1.149 30.897 29.700 0.080 0.000 0.957 11 E HN 0.168 nan 8.360 nan 0.000 0.497 12 G N 1.692 110.467 108.800 -0.042 0.000 2.741 12 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.222 12 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.222 12 G C -0.993 173.848 174.900 -0.099 0.000 1.364 12 G CA -0.159 44.896 45.100 -0.075 0.000 0.866 12 G HN 0.169 nan 8.290 nan 0.000 0.555 13 L N -0.246 120.915 121.223 -0.104 0.000 2.482 13 L HA 0.868 5.207 4.340 -0.001 0.000 0.269 13 L C -0.210 176.604 176.870 -0.095 0.000 0.967 13 L CA -0.584 54.207 54.840 -0.080 0.000 0.851 13 L CB 1.701 43.717 42.059 -0.072 0.000 1.242 13 L HN 0.812 nan 8.230 nan 0.000 0.404 14 R N 5.079 125.539 120.500 -0.066 0.000 2.575 14 R HA 0.522 4.861 4.340 -0.001 0.000 0.293 14 R C 0.041 176.390 176.300 0.081 0.000 0.983 14 R CA -0.701 55.357 56.100 -0.071 0.000 0.887 14 R CB 1.973 32.071 30.300 -0.338 0.000 1.184 14 R HN 0.707 nan 8.270 nan 0.000 0.445 15 L N 1.466 122.723 121.223 0.056 0.000 2.592 15 L HA 0.207 4.546 4.340 -0.001 0.000 0.227 15 L C 0.326 177.249 176.870 0.088 0.000 1.127 15 L CA 0.357 55.238 54.840 0.068 0.000 0.884 15 L CB -0.048 42.032 42.059 0.035 0.000 1.065 15 L HN 0.370 nan 8.230 nan 0.000 0.457 16 K N 0.683 121.157 120.400 0.122 0.000 2.371 16 K HA 0.425 4.744 4.320 -0.001 0.000 0.251 16 K C -0.325 176.405 176.600 0.216 0.000 0.934 16 K CA -0.585 55.777 56.287 0.125 0.000 0.798 16 K CB 1.585 34.138 32.500 0.088 0.000 1.204 16 K HN -0.120 nan 8.250 nan 0.000 0.427 17 I N 5.450 126.111 120.570 0.151 0.000 2.906 17 I HA -0.088 4.081 4.170 -0.001 0.000 0.302 17 I C -0.241 176.035 176.117 0.265 0.000 1.220 17 I CA 0.771 62.157 61.300 0.144 0.000 1.441 17 I CB -0.300 37.711 38.000 0.019 0.000 1.336 17 I HN 0.634 nan 8.210 nan 0.000 0.565 18 Y N 4.817 125.222 120.300 0.174 0.000 2.669 18 Y HA 0.677 5.226 4.550 -0.002 0.000 0.335 18 Y C -1.102 174.915 175.900 0.195 0.000 1.116 18 Y CA -1.630 56.569 58.100 0.166 0.000 1.081 18 Y CB 0.915 39.434 38.460 0.098 0.000 1.297 18 Y HN 0.255 nan 8.280 nan 0.000 0.484 19 K N 1.799 122.323 120.400 0.205 0.000 2.138 19 K HA 0.264 4.583 4.320 -0.001 0.000 0.263 19 K C -1.000 175.665 176.600 0.108 0.000 0.965 19 K CA -0.844 55.440 56.287 -0.004 0.000 0.868 19 K CB 1.255 33.700 32.500 -0.092 0.000 1.083 19 K HN 0.838 nan 8.250 nan 0.000 0.443 20 D N 0.000 120.396 120.400 -0.008 0.000 2.507 20 D HA -0.031 4.608 4.640 -0.001 0.000 0.280 20 D C 1.148 177.471 176.300 0.037 0.000 1.219 20 D CA -0.340 53.723 54.000 0.106 0.000 1.085 20 D CB -0.163 40.684 40.800 0.078 0.000 1.134 20 D HN 0.543 nan 8.370 nan 0.000 0.583 21 T N -2.957 111.627 114.554 0.050 0.000 2.881 21 T HA -0.121 4.228 4.350 -0.001 0.000 0.270 21 T C 1.084 175.737 174.700 -0.077 0.000 1.068 21 T CA 0.901 63.005 62.100 0.006 0.000 1.131 21 T CB -0.243 68.648 68.868 0.037 0.000 0.871 21 T HN 0.339 nan 8.240 nan 0.000 0.479 22 E N 0.940 121.046 120.200 -0.157 0.000 2.474 22 E HA 0.242 4.591 4.350 -0.001 0.000 0.194 22 E C 1.642 177.876 176.600 -0.610 0.000 1.041 22 E CA 0.612 56.790 56.400 -0.371 0.000 0.874 22 E CB 0.079 29.486 29.700 -0.489 0.000 0.914 22 E HN 0.760 nan 8.360 nan 0.000 0.498 23 G N 0.967 109.509 108.800 -0.431 0.000 2.141 23 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.231 23 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.231 23 G C -0.367 174.276 174.900 -0.429 0.000 0.984 23 G CA -0.181 44.682 45.100 -0.395 0.000 0.660 23 G HN 0.115 nan 8.290 nan 0.000 0.525 24 Y N -0.067 120.114 120.300 -0.198 0.000 2.334 24 Y HA 0.634 5.183 4.550 -0.002 0.000 0.328 24 Y C 0.745 176.486 175.900 -0.265 0.000 1.130 24 Y CA -2.079 55.877 58.100 -0.241 0.000 1.163 24 Y CB 0.476 38.859 38.460 -0.128 0.000 1.207 24 Y HN 0.166 nan 8.280 nan 0.000 0.471 25 Y N 1.541 121.886 120.300 0.074 0.000 2.721 25 Y HA 0.224 4.774 4.550 -0.002 0.000 0.329 25 Y C 0.690 176.504 175.900 -0.144 0.000 1.211 25 Y CA 0.267 58.333 58.100 -0.056 0.000 1.512 25 Y CB 0.013 38.460 38.460 -0.022 0.000 1.249 25 Y HN 0.495 nan 8.280 nan 0.000 0.549 26 T N 4.577 119.037 114.554 -0.157 0.000 2.883 26 T HA 0.700 5.049 4.350 -0.001 0.000 0.301 26 T C -1.247 173.208 174.700 -0.408 0.000 1.158 26 T CA -0.702 61.178 62.100 -0.367 0.000 1.007 26 T CB 2.073 70.573 68.868 -0.614 0.000 1.186 26 T HN 0.503 nan 8.240 nan 0.000 0.499 27 I N -0.072 120.453 120.570 -0.075 0.000 3.102 27 I HA 0.621 4.790 4.170 -0.001 0.000 0.310 27 I C 0.561 176.871 176.117 0.322 0.000 1.246 27 I CA 0.386 61.798 61.300 0.185 0.000 0.979 27 I CB 1.668 39.759 38.000 0.151 0.000 1.267 27 I HN 0.932 nan 8.210 nan 0.000 0.451 28 G N 4.670 113.663 108.800 0.322 0.000 2.531 28 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.274 28 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.274 28 G C -0.133 174.883 174.900 0.193 0.000 1.159 28 G CA 0.261 45.484 45.100 0.205 0.000 0.969 28 G HN 0.743 nan 8.290 nan 0.000 0.554 29 I N 2.766 123.409 120.570 0.121 0.000 2.325 29 I HA 0.474 4.643 4.170 -0.001 0.000 0.285 29 I C 1.407 177.673 176.117 0.249 0.000 1.128 29 I CA 0.843 62.135 61.300 -0.014 0.000 1.261 29 I CB 0.219 37.882 38.000 -0.561 0.000 1.529 29 I HN 1.811 nan 8.210 nan 0.000 0.557 30 G N 2.793 111.797 108.800 0.340 0.000 2.249 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.273 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.273 30 G C 0.133 175.196 174.900 0.272 0.000 1.036 30 G CA 0.040 45.370 45.100 0.384 0.000 0.824 30 G HN 0.754 nan 8.290 nan 0.000 0.504 31 H N -0.405 118.761 119.070 0.160 0.000 2.846 31 H HA 0.519 5.074 4.556 -0.002 0.000 0.278 31 H C 0.643 175.966 175.328 -0.009 0.000 1.117 31 H CA -0.797 55.286 56.048 0.058 0.000 1.406 31 H CB 0.441 30.259 29.762 0.093 0.000 1.445 31 H HN 0.452 nan 8.280 nan 0.000 0.469 32 L N 5.610 126.578 121.223 -0.426 0.000 2.410 32 L HA 0.125 4.464 4.340 -0.001 0.000 0.273 32 L C -0.275 176.401 176.870 -0.323 0.000 1.144 32 L CA 0.365 55.034 54.840 -0.284 0.000 0.863 32 L CB 0.330 42.248 42.059 -0.234 0.000 1.140 32 L HN 0.857 nan 8.230 nan 0.000 0.463 33 L N 3.212 124.371 121.223 -0.106 0.000 2.200 33 L HA 0.248 4.587 4.340 -0.001 0.000 0.200 33 L C 0.859 177.709 176.870 -0.032 0.000 1.072 33 L CA 0.851 55.681 54.840 -0.016 0.000 0.787 33 L CB -0.046 42.051 42.059 0.064 0.000 0.957 33 L HN 0.836 nan 8.230 nan 0.000 0.459 34 T N -1.980 112.561 114.554 -0.022 0.000 2.893 34 T HA 0.185 4.534 4.350 -0.001 0.000 0.337 34 T C -0.322 174.318 174.700 -0.101 0.000 1.587 34 T CA -0.665 61.408 62.100 -0.046 0.000 1.066 34 T CB 1.430 70.311 68.868 0.022 0.000 1.414 34 T HN -0.021 nan 8.240 nan 0.000 0.488 35 K N 1.133 121.392 120.400 -0.235 0.000 2.426 35 K HA 0.163 4.482 4.320 -0.001 0.000 0.193 35 K C 0.939 177.497 176.600 -0.070 0.000 1.028 35 K CA -0.043 55.994 56.287 -0.417 0.000 1.047 35 K CB 0.288 32.409 32.500 -0.631 0.000 0.821 35 K HN 0.460 nan 8.250 nan 0.000 0.513 36 S N 1.928 117.633 115.700 0.009 0.000 2.549 36 S HA 0.096 4.565 4.470 -0.001 0.000 0.283 36 S C -1.894 172.799 174.600 0.155 0.000 1.320 36 S CA -1.329 56.915 58.200 0.073 0.000 1.058 36 S CB 0.834 64.071 63.200 0.061 0.000 0.882 36 S HN -0.084 nan 8.310 nan 0.000 0.498 37 P HA 0.038 nan 4.420 nan 0.000 0.236 37 P C -0.080 177.384 177.300 0.272 0.000 1.172 37 P CA 0.409 63.596 63.100 0.145 0.000 0.759 37 P CB 0.079 31.831 31.700 0.087 0.000 0.843 38 S N -0.025 115.823 115.700 0.246 0.000 2.452 38 S HA 0.192 4.661 4.470 -0.001 0.000 0.284 38 S C 0.919 175.584 174.600 0.108 0.000 1.171 38 S CA -0.708 57.595 58.200 0.172 0.000 1.064 38 S CB 0.204 63.451 63.200 0.079 0.000 0.967 38 S HN -0.100 nan 8.310 nan 0.000 0.484 39 L N 5.880 127.081 121.223 -0.037 0.000 2.291 39 L HA 0.100 4.439 4.340 -0.001 0.000 0.214 39 L C 1.841 178.555 176.870 -0.260 0.000 1.120 39 L CA 1.592 56.162 54.840 -0.450 0.000 0.799 39 L CB -0.562 41.282 42.059 -0.359 0.000 0.925 39 L HN 0.672 nan 8.230 nan 0.000 0.446 40 N N 0.148 118.782 118.700 -0.110 0.000 2.142 40 N HA -0.101 4.638 4.740 -0.001 0.000 0.186 40 N C 1.855 177.327 175.510 -0.062 0.000 1.023 40 N CA 1.400 54.406 53.050 -0.073 0.000 0.852 40 N CB -0.247 38.220 38.487 -0.033 0.000 0.998 40 N HN 0.491 nan 8.380 nan 0.000 0.424 41 A N 1.302 124.099 122.820 -0.038 0.000 1.908 41 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 41 A C 2.402 179.966 177.584 -0.033 0.000 1.181 41 A CA 2.004 54.032 52.037 -0.016 0.000 0.627 41 A CB -0.775 18.237 19.000 0.020 0.000 0.818 41 A HN 0.331 nan 8.150 nan 0.000 0.445 42 A N -0.225 122.542 122.820 -0.087 0.000 1.858 42 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 42 A C 2.137 179.666 177.584 -0.093 0.000 1.190 42 A CA 1.848 53.818 52.037 -0.112 0.000 0.617 42 A CB -0.477 18.299 19.000 -0.373 0.000 0.827 42 A HN 0.533 nan 8.150 nan 0.000 0.443 43 K N -0.398 119.929 120.400 -0.123 0.000 2.057 43 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 43 K C 2.466 179.042 176.600 -0.041 0.000 1.049 43 K CA 1.494 57.734 56.287 -0.078 0.000 0.931 43 K CB -0.241 32.210 32.500 -0.082 0.000 0.714 43 K HN 0.514 nan 8.250 nan 0.000 0.440 44 S N 0.953 116.632 115.700 -0.036 0.000 2.402 44 S HA -0.121 4.348 4.470 -0.001 0.000 0.229 44 S C 1.794 176.389 174.600 -0.008 0.000 1.021 44 S CA 1.006 59.195 58.200 -0.019 0.000 0.974 44 S CB -0.025 63.165 63.200 -0.017 0.000 0.800 44 S HN 0.172 nan 8.310 nan 0.000 0.484 45 E N 0.933 121.131 120.200 -0.004 0.000 2.072 45 E HA -0.067 4.282 4.350 -0.001 0.000 0.191 45 E C 2.044 178.662 176.600 0.029 0.000 0.985 45 E CA 0.779 57.189 56.400 0.016 0.000 0.801 45 E CB -0.615 29.099 29.700 0.023 0.000 0.750 45 E HN 0.486 nan 8.360 nan 0.000 0.452 46 L N 1.844 123.078 121.223 0.020 0.000 2.046 46 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 46 L C 1.552 178.425 176.870 0.005 0.000 1.077 46 L CA 1.885 56.737 54.840 0.020 0.000 0.747 46 L CB -0.495 41.569 42.059 0.009 0.000 0.896 46 L HN -0.081 nan 8.230 nan 0.000 0.432 47 D N -0.372 120.027 120.400 -0.002 0.000 2.104 47 D HA -0.239 4.400 4.640 -0.001 0.000 0.194 47 D C 2.155 178.454 176.300 -0.002 0.000 0.994 47 D CA 1.513 55.510 54.000 -0.004 0.000 0.830 47 D CB -0.105 40.691 40.800 -0.007 0.000 0.959 47 D HN 0.367 nan 8.370 nan 0.000 0.452 48 K N 0.528 120.930 120.400 0.002 0.000 2.032 48 K HA -0.136 4.183 4.320 -0.001 0.000 0.209 48 K C 1.971 178.574 176.600 0.005 0.000 1.048 48 K CA 1.519 57.809 56.287 0.005 0.000 0.927 48 K CB -0.109 32.397 32.500 0.009 0.000 0.712 48 K HN 0.050 nan 8.250 nan 0.000 0.441 49 A N 0.873 123.697 122.820 0.008 0.000 1.930 49 A HA -0.091 4.228 4.320 -0.001 0.000 0.217 49 A C 1.966 179.532 177.584 -0.031 0.000 1.175 49 A CA 1.249 53.281 52.037 -0.008 0.000 0.627 49 A CB -0.286 18.707 19.000 -0.011 0.000 0.815 49 A HN 0.335 nan 8.150 nan 0.000 0.443 50 I N -1.788 118.768 120.570 -0.024 0.000 3.265 50 I HA 0.130 4.299 4.170 -0.001 0.000 0.282 50 I C 1.679 177.790 176.117 -0.012 0.000 1.207 50 I CA 1.364 62.650 61.300 -0.022 0.000 1.449 50 I CB -1.122 36.867 38.000 -0.018 0.000 1.121 50 I HN 0.511 nan 8.210 nan 0.000 0.442 51 G N 3.096 111.891 108.800 -0.008 0.000 2.171 51 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.238 51 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.238 51 G C 0.280 175.177 174.900 -0.004 0.000 1.039 51 G CA 0.457 45.554 45.100 -0.005 0.000 0.759 51 G HN 0.613 nan 8.290 nan 0.000 0.501 52 R N -2.418 118.079 120.500 -0.004 0.000 2.752 52 R HA 0.507 4.846 4.340 -0.001 0.000 0.277 52 R C -1.133 175.165 176.300 -0.004 0.000 1.024 52 R CA -1.016 55.082 56.100 -0.003 0.000 0.866 52 R CB 0.100 30.399 30.300 -0.003 0.000 1.278 52 R HN 0.019 nan 8.270 nan 0.000 0.473 53 N N 0.385 119.083 118.700 -0.004 0.000 2.402 53 N HA 0.100 4.839 4.740 -0.001 0.000 0.252 53 N C 0.372 175.879 175.510 -0.004 0.000 1.118 53 N CA 0.296 53.343 53.050 -0.005 0.000 0.945 53 N CB 1.427 39.911 38.487 -0.005 0.000 1.147 53 N HN 0.675 nan 8.380 nan 0.000 0.495 54 T N -0.277 114.274 114.554 -0.005 0.000 3.040 54 T HA 0.065 4.414 4.350 -0.001 0.000 0.252 54 T C 0.774 175.472 174.700 -0.003 0.000 1.064 54 T CA -0.166 61.932 62.100 -0.002 0.000 1.110 54 T CB -0.124 68.744 68.868 -0.000 0.000 0.921 54 T HN 0.468 nan 8.240 nan 0.000 0.480 55 N N 1.578 120.273 118.700 -0.008 0.000 2.714 55 N HA -0.161 4.578 4.740 -0.001 0.000 0.252 55 N C 0.972 176.476 175.510 -0.009 0.000 1.014 55 N CA 1.235 54.279 53.050 -0.011 0.000 0.735 55 N CB -1.623 36.860 38.487 -0.007 0.000 0.924 55 N HN 1.079 nan 8.380 nan 0.000 0.540 56 G N -2.465 106.327 108.800 -0.012 0.000 2.166 56 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.260 56 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.260 56 G C 0.004 174.914 174.900 0.017 0.000 0.986 56 G CA 0.595 45.691 45.100 -0.008 0.000 0.683 56 G HN 0.816 nan 8.290 nan 0.000 0.527 57 V N 1.291 121.215 119.914 0.017 0.000 2.656 57 V HA 0.803 4.922 4.120 -0.001 0.000 0.307 57 V C 0.416 176.524 176.094 0.023 0.000 1.051 57 V CA -0.422 61.894 62.300 0.026 0.000 0.893 57 V CB 1.901 33.735 31.823 0.020 0.000 0.999 57 V HN 0.733 nan 8.190 nan 0.000 0.426 58 I N 0.728 121.317 120.570 0.031 0.000 3.042 58 I HA 0.879 5.048 4.170 -0.001 0.000 0.310 58 I C 0.194 176.325 176.117 0.024 0.000 1.117 58 I CA -0.586 60.729 61.300 0.025 0.000 1.003 58 I CB 2.531 40.548 38.000 0.027 0.000 1.228 58 I HN 0.662 nan 8.210 nan 0.000 0.443 59 T N -0.537 114.028 114.554 0.018 0.000 2.847 59 T HA 0.308 4.657 4.350 -0.001 0.000 0.279 59 T C 0.827 175.539 174.700 0.021 0.000 0.984 59 T CA -0.460 61.650 62.100 0.016 0.000 0.988 59 T CB 1.633 70.507 68.868 0.011 0.000 1.040 59 T HN 0.892 nan 8.240 nan 0.000 0.528 60 K N 0.219 120.629 120.400 0.017 0.000 2.044 60 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 60 K C 1.548 178.163 176.600 0.027 0.000 1.049 60 K CA 2.234 58.532 56.287 0.019 0.000 0.927 60 K CB -0.425 32.082 32.500 0.011 0.000 0.713 60 K HN 0.646 nan 8.250 nan 0.000 0.443 61 D N 0.520 120.932 120.400 0.020 0.000 2.123 61 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 61 D C 1.726 178.043 176.300 0.029 0.000 0.992 61 D CA 1.312 55.325 54.000 0.021 0.000 0.833 61 D CB -0.102 40.705 40.800 0.011 0.000 0.954 61 D HN 0.379 nan 8.370 nan 0.000 0.455 62 E N 0.134 120.349 120.200 0.024 0.000 2.106 62 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 62 E C 2.042 178.663 176.600 0.034 0.000 0.984 62 E CA 0.925 57.337 56.400 0.020 0.000 0.806 62 E CB -0.034 29.672 29.700 0.010 0.000 0.750 62 E HN 0.225 nan 8.360 nan 0.000 0.458 63 A N 1.158 124.008 122.820 0.049 0.000 1.968 63 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 63 A C 1.847 179.510 177.584 0.132 0.000 1.169 63 A CA 1.171 53.253 52.037 0.074 0.000 0.638 63 A CB -0.217 18.820 19.000 0.062 0.000 0.812 63 A HN 0.124 nan 8.150 nan 0.000 0.446 64 E N -0.579 119.698 120.200 0.129 0.000 2.216 64 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 64 E C 2.000 178.717 176.600 0.195 0.000 0.988 64 E CA 0.991 57.514 56.400 0.206 0.000 0.834 64 E CB -0.022 29.759 29.700 0.136 0.000 0.772 64 E HN 0.648 nan 8.360 nan 0.000 0.479 65 K N 1.027 121.494 120.400 0.111 0.000 2.062 65 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 65 K C 2.084 178.743 176.600 0.097 0.000 1.051 65 K CA 0.677 57.012 56.287 0.080 0.000 0.941 65 K CB 0.020 32.541 32.500 0.035 0.000 0.719 65 K HN 0.071 nan 8.250 nan 0.000 0.440 66 L N 0.474 121.743 121.223 0.075 0.000 2.013 66 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 66 L C 2.516 179.545 176.870 0.265 0.000 1.073 66 L CA 1.334 56.202 54.840 0.045 0.000 0.753 66 L CB -0.638 41.342 42.059 -0.133 0.000 0.890 66 L HN 0.233 nan 8.230 nan 0.000 0.432 67 F N 1.586 121.640 119.950 0.173 0.000 2.069 67 F HA -0.249 4.277 4.527 -0.001 0.000 0.298 67 F C 2.519 178.524 175.800 0.341 0.000 1.113 67 F CA 1.593 59.770 58.000 0.295 0.000 1.214 67 F CB -0.716 38.441 39.000 0.263 0.000 0.978 67 F HN 0.125 nan 8.300 nan 0.000 0.474 68 N N 0.590 119.430 118.700 0.232 0.000 2.060 68 N HA -0.247 4.493 4.740 -0.001 0.000 0.195 68 N C 1.862 177.453 175.510 0.134 0.000 1.028 68 N CA 1.996 55.142 53.050 0.160 0.000 0.861 68 N CB -0.702 37.833 38.487 0.079 0.000 1.029 68 N HN 0.542 nan 8.380 nan 0.000 0.428 69 Q N 0.113 119.989 119.800 0.128 0.000 2.124 69 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 69 Q C 1.090 177.158 176.000 0.114 0.000 0.977 69 Q CA 1.079 56.941 55.803 0.100 0.000 0.850 69 Q CB 0.012 28.799 28.738 0.082 0.000 0.901 69 Q HN 0.350 nan 8.270 nan 0.000 0.429 70 D N -0.306 120.206 120.400 0.186 0.000 2.149 70 D HA -0.084 4.555 4.640 -0.001 0.000 0.201 70 D C 1.956 178.377 176.300 0.202 0.000 0.972 70 D CA 0.696 54.805 54.000 0.181 0.000 0.835 70 D CB 0.010 40.974 40.800 0.273 0.000 0.966 70 D HN 0.025 nan 8.370 nan 0.000 0.476 71 V N 0.936 120.948 119.914 0.164 0.000 2.307 71 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 71 V C 2.055 178.135 176.094 -0.023 0.000 1.045 71 V CA 1.732 64.014 62.300 -0.030 0.000 1.024 71 V CB -0.460 31.030 31.823 -0.554 0.000 0.651 71 V HN 0.064 nan 8.190 nan 0.000 0.449 72 D N 0.193 120.603 120.400 0.016 0.000 2.106 72 D HA -0.200 4.440 4.640 -0.001 0.000 0.191 72 D C 2.152 178.456 176.300 0.007 0.000 0.997 72 D CA 1.763 55.776 54.000 0.022 0.000 0.834 72 D CB -0.227 40.600 40.800 0.046 0.000 0.956 72 D HN 0.381 nan 8.370 nan 0.000 0.448 73 A N 0.270 123.102 122.820 0.019 0.000 1.908 73 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 73 A C 2.302 179.874 177.584 -0.020 0.000 1.181 73 A CA 2.320 54.356 52.037 -0.002 0.000 0.627 73 A CB -1.002 17.998 19.000 -0.001 0.000 0.818 73 A HN 0.313 nan 8.150 nan 0.000 0.445 74 A N -0.632 122.188 122.820 0.000 0.000 1.898 74 A HA 0.028 4.347 4.320 -0.001 0.000 0.216 74 A C 2.230 179.778 177.584 -0.060 0.000 1.181 74 A CA 1.702 53.736 52.037 -0.004 0.000 0.620 74 A CB -0.909 18.147 19.000 0.094 0.000 0.819 74 A HN 0.380 nan 8.150 nan 0.000 0.442 75 V N 0.103 119.974 119.914 -0.072 0.000 2.287 75 V HA -0.287 3.832 4.120 -0.001 0.000 0.248 75 V C 2.650 178.647 176.094 -0.162 0.000 1.053 75 V CA 2.322 64.534 62.300 -0.148 0.000 1.027 75 V CB -0.811 30.956 31.823 -0.094 0.000 0.646 75 V HN 0.524 nan 8.190 nan 0.000 0.447 76 R N -0.034 120.411 120.500 -0.091 0.000 2.096 76 R HA -0.096 4.244 4.340 -0.001 0.000 0.235 76 R C 2.458 178.710 176.300 -0.080 0.000 1.127 76 R CA 1.349 57.404 56.100 -0.074 0.000 0.968 76 R CB -0.778 29.498 30.300 -0.040 0.000 0.861 76 R HN 0.611 nan 8.270 nan 0.000 0.440 77 G N 1.268 110.022 108.800 -0.077 0.000 2.418 77 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.217 77 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.217 77 G C 1.447 176.292 174.900 -0.092 0.000 1.158 77 G CA 0.524 45.581 45.100 -0.071 0.000 0.771 77 G HN 0.148 nan 8.290 nan 0.000 0.545 78 I N 0.472 120.956 120.570 -0.143 0.000 2.127 78 I HA -0.186 3.983 4.170 -0.001 0.000 0.241 78 I C 2.673 178.684 176.117 -0.176 0.000 1.075 78 I CA 0.991 62.176 61.300 -0.191 0.000 1.334 78 I CB -0.181 37.591 38.000 -0.381 0.000 1.040 78 I HN 0.115 nan 8.210 nan 0.000 0.405 79 L N -0.102 120.998 121.223 -0.205 0.000 2.275 79 L HA -0.139 4.200 4.340 -0.001 0.000 0.215 79 L C 2.287 179.118 176.870 -0.064 0.000 1.119 79 L CA 1.051 55.812 54.840 -0.131 0.000 0.790 79 L CB -0.478 41.509 42.059 -0.119 0.000 0.919 79 L HN 0.218 nan 8.230 nan 0.000 0.443 80 R N -0.666 119.798 120.500 -0.060 0.000 2.334 80 R HA 0.077 4.416 4.340 -0.001 0.000 0.216 80 R C 0.555 176.839 176.300 -0.028 0.000 0.905 80 R CA -0.137 55.941 56.100 -0.035 0.000 1.064 80 R CB 0.023 30.304 30.300 -0.032 0.000 1.046 80 R HN 0.213 nan 8.270 nan 0.000 0.508 81 N N 0.754 119.435 118.700 -0.033 0.000 2.422 81 N HA 0.114 4.853 4.740 -0.001 0.000 0.266 81 N C 0.490 175.995 175.510 -0.008 0.000 1.007 81 N CA 0.058 53.096 53.050 -0.020 0.000 0.941 81 N CB 1.754 40.226 38.487 -0.024 0.000 1.115 81 N HN 0.009 nan 8.380 nan 0.000 0.492 82 A N 4.414 127.232 122.820 -0.002 0.000 1.978 82 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 82 A C 1.835 179.425 177.584 0.010 0.000 1.170 82 A CA 1.554 53.593 52.037 0.004 0.000 0.636 82 A CB -0.020 18.982 19.000 0.003 0.000 0.810 82 A HN 0.705 nan 8.150 nan 0.000 0.448 83 K N -0.537 119.870 120.400 0.010 0.000 2.211 83 K HA 0.260 4.580 4.320 -0.001 0.000 0.201 83 K C 1.673 178.289 176.600 0.026 0.000 1.052 83 K CA 0.625 56.922 56.287 0.017 0.000 0.973 83 K CB -0.193 32.318 32.500 0.017 0.000 0.766 83 K HN 0.458 nan 8.250 nan 0.000 0.466 84 L N 0.558 121.794 121.223 0.022 0.000 2.162 84 L HA 0.004 4.343 4.340 -0.001 0.000 0.205 84 L C 2.409 179.319 176.870 0.067 0.000 1.086 84 L CA 0.902 55.764 54.840 0.036 0.000 0.778 84 L CB -0.299 41.763 42.059 0.006 0.000 0.928 84 L HN 0.118 nan 8.230 nan 0.000 0.446 85 K N 0.754 121.178 120.400 0.041 0.000 2.032 85 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 85 K C -0.472 176.197 176.600 0.115 0.000 1.048 85 K CA 1.611 57.938 56.287 0.066 0.000 0.927 85 K CB -0.789 31.727 32.500 0.028 0.000 0.712 85 K HN 0.125 nan 8.250 nan 0.000 0.441 86 P HA -0.146 nan 4.420 nan 0.000 0.216 86 P C 1.325 178.678 177.300 0.087 0.000 1.150 86 P CA 1.028 64.170 63.100 0.071 0.000 0.837 86 P CB 0.087 31.812 31.700 0.043 0.000 0.786 87 V N -1.486 118.487 119.914 0.099 0.000 2.307 87 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 87 V C 2.280 178.469 176.094 0.158 0.000 1.045 87 V CA 1.688 64.052 62.300 0.107 0.000 1.024 87 V CB -1.437 30.440 31.823 0.089 0.000 0.651 87 V HN 0.036 nan 8.190 nan 0.000 0.449 88 Y N 1.546 121.881 120.300 0.059 0.000 2.128 88 Y HA -0.274 4.274 4.550 -0.003 0.000 0.284 88 Y C 2.391 178.326 175.900 0.058 0.000 1.154 88 Y CA 2.141 60.280 58.100 0.066 0.000 1.149 88 Y CB -0.343 38.145 38.460 0.046 0.000 0.976 88 Y HN 0.304 nan 8.280 nan 0.000 0.505 89 D N -0.835 119.679 120.400 0.190 0.000 2.221 89 D HA -0.172 4.467 4.640 -0.001 0.000 0.204 89 D C 2.368 178.681 176.300 0.023 0.000 0.982 89 D CA 1.599 55.654 54.000 0.092 0.000 0.857 89 D CB -0.436 40.429 40.800 0.109 0.000 0.934 89 D HN 0.482 nan 8.370 nan 0.000 0.475 90 S N -0.738 114.985 115.700 0.039 0.000 2.496 90 S HA 0.026 4.495 4.470 -0.001 0.000 0.224 90 S C 0.974 175.604 174.600 0.051 0.000 0.996 90 S CA -0.156 58.068 58.200 0.041 0.000 0.927 90 S CB -0.086 63.143 63.200 0.048 0.000 0.774 90 S HN 0.086 nan 8.310 nan 0.000 0.524 91 L N 2.984 124.214 121.223 0.012 0.000 2.421 91 L HA 0.372 4.711 4.340 -0.001 0.000 0.263 91 L C 0.646 177.476 176.870 -0.066 0.000 1.122 91 L CA -0.913 53.943 54.840 0.026 0.000 0.804 91 L CB 0.544 42.601 42.059 -0.003 0.000 1.150 91 L HN 0.398 nan 8.230 nan 0.000 0.457 92 D N 1.132 121.498 120.400 -0.057 0.000 2.414 92 D HA 0.080 4.719 4.640 -0.001 0.000 0.251 92 D C 0.717 176.913 176.300 -0.173 0.000 1.252 92 D CA -0.139 53.797 54.000 -0.107 0.000 0.999 92 D CB 1.320 42.053 40.800 -0.111 0.000 1.093 92 D HN 0.556 nan 8.370 nan 0.000 0.515 93 A N 0.325 123.056 122.820 -0.148 0.000 1.930 93 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 93 A C 2.405 179.879 177.584 -0.185 0.000 1.175 93 A CA 1.307 53.265 52.037 -0.131 0.000 0.627 93 A CB -0.844 18.127 19.000 -0.049 0.000 0.815 93 A HN 0.424 nan 8.150 nan 0.000 0.443 94 V N 0.092 119.823 119.914 -0.306 0.000 2.307 94 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 94 V C 2.572 178.319 176.094 -0.579 0.000 1.045 94 V CA 2.215 64.145 62.300 -0.616 0.000 1.024 94 V CB -0.833 30.480 31.823 -0.850 0.000 0.651 94 V HN 0.525 nan 8.190 nan 0.000 0.449 95 R N -0.410 119.831 120.500 -0.433 0.000 2.153 95 R HA -0.001 4.338 4.340 -0.001 0.000 0.218 95 R C 2.497 178.638 176.300 -0.265 0.000 1.072 95 R CA 0.653 56.522 56.100 -0.385 0.000 0.990 95 R CB -0.297 29.884 30.300 -0.198 0.000 0.889 95 R HN 0.450 nan 8.270 nan 0.000 0.452 96 R N 0.681 121.039 120.500 -0.237 0.000 2.103 96 R HA -0.157 4.183 4.340 -0.001 0.000 0.242 96 R C 2.296 178.564 176.300 -0.053 0.000 1.142 96 R CA 1.667 57.634 56.100 -0.223 0.000 0.960 96 R CB -0.374 29.669 30.300 -0.429 0.000 0.858 96 R HN 0.215 nan 8.270 nan 0.000 0.439 97 A N 0.881 123.625 122.820 -0.127 0.000 1.933 97 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 97 A C 2.340 179.836 177.584 -0.147 0.000 1.175 97 A CA 1.614 53.616 52.037 -0.059 0.000 0.628 97 A CB -0.587 18.456 19.000 0.072 0.000 0.814 97 A HN 0.419 nan 8.150 nan 0.000 0.444 98 A N -0.071 122.523 122.820 -0.377 0.000 1.902 98 A HA 0.140 4.459 4.320 -0.001 0.000 0.217 98 A C 2.489 179.880 177.584 -0.321 0.000 1.181 98 A CA 2.091 53.777 52.037 -0.585 0.000 0.623 98 A CB -0.982 17.118 19.000 -1.499 0.000 0.818 98 A HN 1.068 nan 8.150 nan 0.000 0.443 99 A N -0.176 122.601 122.820 -0.071 0.000 1.933 99 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 99 A C 2.094 179.757 177.584 0.131 0.000 1.175 99 A CA 1.468 53.665 52.037 0.267 0.000 0.628 99 A CB -0.567 18.677 19.000 0.407 0.000 0.814 99 A HN 0.517 nan 8.150 nan 0.000 0.444 100 I N -0.285 120.345 120.570 0.099 0.000 2.252 100 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 100 I C 2.499 178.653 176.117 0.061 0.000 1.102 100 I CA 1.206 62.545 61.300 0.065 0.000 1.385 100 I CB -0.486 37.534 38.000 0.033 0.000 1.064 100 I HN 0.387 nan 8.210 nan 0.000 0.414 101 N N 1.560 120.272 118.700 0.020 0.000 2.036 101 N HA -0.222 4.518 4.740 -0.001 0.000 0.195 101 N C 1.965 177.544 175.510 0.115 0.000 1.037 101 N CA 1.926 55.005 53.050 0.048 0.000 0.855 101 N CB -0.156 38.354 38.487 0.038 0.000 1.033 101 N HN 0.266 nan 8.380 nan 0.000 0.423 102 M N -0.069 119.555 119.600 0.040 0.000 2.108 102 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 102 M C 2.236 178.487 176.300 -0.081 0.000 1.066 102 M CA 1.216 56.449 55.300 -0.112 0.000 1.107 102 M CB -0.252 32.161 32.600 -0.311 0.000 1.356 102 M HN -0.031 nan 8.290 nan 0.000 0.406 103 V N -0.249 119.658 119.914 -0.012 0.000 2.358 103 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 103 V C 2.106 178.238 176.094 0.063 0.000 1.047 103 V CA 1.733 64.032 62.300 -0.002 0.000 1.035 103 V CB -0.777 31.044 31.823 -0.003 0.000 0.658 103 V HN 0.349 nan 8.190 nan 0.000 0.452 104 F N 0.718 120.655 119.950 -0.021 0.000 2.095 104 F HA -0.275 4.251 4.527 -0.002 0.000 0.298 104 F C 2.602 178.423 175.800 0.035 0.000 1.104 104 F CA 2.483 60.493 58.000 0.016 0.000 1.232 104 F CB -0.203 38.824 39.000 0.045 0.000 0.987 104 F HN 0.127 nan 8.300 nan 0.000 0.475 105 Q N -0.043 119.947 119.800 0.316 0.000 2.049 105 Q HA -0.179 4.160 4.340 -0.001 0.000 0.198 105 Q C 1.936 177.995 176.000 0.098 0.000 0.971 105 Q CA 1.982 57.931 55.803 0.244 0.000 0.833 105 Q CB -0.080 28.829 28.738 0.285 0.000 0.896 105 Q HN 0.631 nan 8.270 nan 0.000 0.434 106 M N -2.519 117.093 119.600 0.021 0.000 2.306 106 M HA 0.402 4.881 4.480 -0.001 0.000 0.292 106 M C 0.340 176.628 176.300 -0.021 0.000 1.018 106 M CA 0.478 55.779 55.300 0.002 0.000 1.007 106 M CB 1.508 34.088 32.600 -0.032 0.000 1.510 106 M HN 0.118 nan 8.290 nan 0.000 0.537 107 G N 2.717 111.491 108.800 -0.042 0.000 2.758 107 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.686 107 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.686 107 G C 0.056 174.931 174.900 -0.041 0.000 1.389 107 G CA 0.087 45.158 45.100 -0.049 0.000 0.845 107 G HN 0.773 nan 8.290 nan 0.000 0.572 108 E N -0.779 119.397 120.200 -0.039 0.000 2.150 108 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 108 E C 2.118 178.710 176.600 -0.013 0.000 0.985 108 E CA 1.950 58.331 56.400 -0.032 0.000 0.814 108 E CB -0.360 29.319 29.700 -0.036 0.000 0.752 108 E HN 0.522 nan 8.360 nan 0.000 0.466 109 T N 0.604 115.154 114.554 -0.007 0.000 2.777 109 T HA -0.063 4.286 4.350 -0.001 0.000 0.266 109 T C 1.881 176.604 174.700 0.039 0.000 1.040 109 T CA 1.272 63.378 62.100 0.010 0.000 1.141 109 T CB -0.589 68.281 68.868 0.004 0.000 0.868 109 T HN 0.480 nan 8.240 nan 0.000 0.444 110 G N 1.335 110.160 108.800 0.042 0.000 2.433 110 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 110 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 110 G C 1.705 176.704 174.900 0.164 0.000 1.186 110 G CA 0.990 46.151 45.100 0.103 0.000 0.779 110 G HN 0.439 nan 8.290 nan 0.000 0.543 111 V N 1.756 121.675 119.914 0.009 0.000 2.343 111 V HA -0.130 3.989 4.120 -0.001 0.000 0.247 111 V C 3.331 179.482 176.094 0.095 0.000 1.051 111 V CA 1.891 64.139 62.300 -0.087 0.000 1.036 111 V CB -1.037 30.675 31.823 -0.186 0.000 0.654 111 V HN 0.467 nan 8.190 nan 0.000 0.451 112 A N 0.794 123.656 122.820 0.070 0.000 2.084 112 A HA -0.119 4.200 4.320 -0.001 0.000 0.221 112 A C 2.262 179.909 177.584 0.104 0.000 1.161 112 A CA 1.754 53.834 52.037 0.071 0.000 0.653 112 A CB -1.020 18.001 19.000 0.035 0.000 0.802 112 A HN 0.584 nan 8.150 nan 0.000 0.457 113 G N -2.141 106.748 108.800 0.148 0.000 2.679 113 G HA2 0.089 4.048 3.960 -0.001 0.000 0.212 113 G HA3 0.089 4.048 3.960 -0.001 0.000 0.212 113 G C 0.419 175.336 174.900 0.028 0.000 1.137 113 G CA 0.061 45.210 45.100 0.081 0.000 0.787 113 G HN 0.391 nan 8.290 nan 0.000 0.534 114 F N 1.807 121.735 119.950 -0.036 0.000 2.954 114 F HA 0.231 4.756 4.527 -0.003 0.000 0.300 114 F C 2.050 177.827 175.800 -0.040 0.000 1.206 114 F CA -0.437 57.541 58.000 -0.038 0.000 1.345 114 F CB -0.443 38.516 39.000 -0.068 0.000 1.206 114 F HN -0.067 nan 8.300 nan 0.000 0.537 115 T N -0.324 114.267 114.554 0.060 0.000 2.620 115 T HA -0.280 4.069 4.350 -0.001 0.000 0.267 115 T C 2.040 176.750 174.700 0.017 0.000 1.044 115 T CA 1.988 64.106 62.100 0.029 0.000 1.161 115 T CB -0.099 68.769 68.868 0.000 0.000 0.862 115 T HN 0.341 nan 8.240 nan 0.000 0.438 116 N N 0.766 119.468 118.700 0.003 0.000 2.142 116 N HA -0.012 4.727 4.740 -0.001 0.000 0.186 116 N C 2.239 177.751 175.510 0.003 0.000 1.023 116 N CA 1.038 54.085 53.050 -0.006 0.000 0.852 116 N CB -0.534 37.942 38.487 -0.018 0.000 0.998 116 N HN 0.294 nan 8.380 nan 0.000 0.424 117 S N 1.474 117.197 115.700 0.038 0.000 2.368 117 S HA 0.024 4.493 4.470 -0.001 0.000 0.225 117 S C 2.179 176.761 174.600 -0.031 0.000 1.030 117 S CA 0.629 58.847 58.200 0.029 0.000 0.999 117 S CB -0.279 62.995 63.200 0.124 0.000 0.844 117 S HN 0.236 nan 8.310 nan 0.000 0.459 118 L N 0.982 122.201 121.223 -0.005 0.000 2.042 118 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 118 L C 2.771 179.621 176.870 -0.033 0.000 1.076 118 L CA 1.367 56.191 54.840 -0.027 0.000 0.749 118 L CB -0.491 41.574 42.059 0.010 0.000 0.893 118 L HN 0.252 nan 8.230 nan 0.000 0.432 119 R N 0.204 120.687 120.500 -0.027 0.000 2.073 119 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 119 R C 2.358 178.615 176.300 -0.073 0.000 1.134 119 R CA 1.670 57.745 56.100 -0.041 0.000 0.952 119 R CB -0.158 30.122 30.300 -0.034 0.000 0.850 119 R HN 0.285 nan 8.270 nan 0.000 0.433 120 M N 0.283 119.837 119.600 -0.076 0.000 2.175 120 M HA -0.161 4.318 4.480 -0.001 0.000 0.264 120 M C 2.196 178.393 176.300 -0.172 0.000 1.063 120 M CA 1.430 56.662 55.300 -0.114 0.000 1.119 120 M CB -0.118 32.435 32.600 -0.078 0.000 1.377 120 M HN 0.182 nan 8.290 nan 0.000 0.415 121 L N -0.408 120.743 121.223 -0.119 0.000 2.017 121 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 121 L C 2.622 179.420 176.870 -0.120 0.000 1.073 121 L CA 1.488 56.280 54.840 -0.079 0.000 0.745 121 L CB -0.672 41.357 42.059 -0.050 0.000 0.894 121 L HN 0.369 nan 8.230 nan 0.000 0.432 122 Q N -0.134 119.617 119.800 -0.080 0.000 2.135 122 Q HA -0.268 4.072 4.340 -0.001 0.000 0.204 122 Q C 2.059 177.977 176.000 -0.136 0.000 0.981 122 Q CA 1.639 57.403 55.803 -0.065 0.000 0.856 122 Q CB 0.071 28.787 28.738 -0.037 0.000 0.902 122 Q HN 0.539 nan 8.270 nan 0.000 0.425 123 Q N -0.338 119.346 119.800 -0.194 0.000 2.451 123 Q HA 0.007 4.346 4.340 -0.001 0.000 0.206 123 Q C -0.376 175.396 176.000 -0.381 0.000 0.947 123 Q CA 0.296 55.966 55.803 -0.222 0.000 0.937 123 Q CB 0.465 29.096 28.738 -0.177 0.000 1.025 123 Q HN 0.198 nan 8.270 nan 0.000 0.511 124 K N 0.132 120.138 120.400 -0.658 0.000 3.192 124 K HA -0.191 4.129 4.320 -0.001 0.000 0.278 124 K C -0.639 175.171 176.600 -1.317 0.000 1.164 124 K CA 0.468 55.915 56.287 -1.401 0.000 0.816 124 K CB -1.422 30.567 32.500 -0.851 0.000 1.256 124 K HN 0.222 nan 8.250 nan 0.000 0.497 125 R N 0.408 120.446 120.500 -0.770 0.000 3.235 125 R HA 0.101 4.440 4.340 -0.001 0.000 0.232 125 R C 0.760 176.914 176.300 -0.244 0.000 1.475 125 R CA -0.233 55.615 56.100 -0.421 0.000 1.405 125 R CB -0.248 29.914 30.300 -0.230 0.000 1.266 125 R HN 0.284 nan 8.270 nan 0.000 0.650 126 W N 0.420 121.723 121.300 0.005 0.000 2.358 126 W HA -0.156 4.504 4.660 0.000 0.000 0.303 126 W C 1.282 177.815 176.519 0.023 0.000 1.208 126 W CA 0.326 57.683 57.345 0.020 0.000 1.274 126 W CB 0.047 29.526 29.460 0.032 0.000 1.138 126 W HN 0.380 nan 8.180 nan 0.000 0.515 127 D N 0.247 120.777 120.400 0.217 0.000 2.117 127 D HA -0.137 4.502 4.640 -0.001 0.000 0.198 127 D C 1.791 178.141 176.300 0.083 0.000 0.982 127 D CA 1.415 55.495 54.000 0.134 0.000 0.828 127 D CB -0.393 40.463 40.800 0.093 0.000 0.967 127 D HN 0.233 nan 8.370 nan 0.000 0.464 128 E N 0.543 120.771 120.200 0.046 0.000 2.051 128 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 128 E C 2.103 178.720 176.600 0.029 0.000 0.991 128 E CA 1.109 57.520 56.400 0.018 0.000 0.799 128 E CB -0.110 29.580 29.700 -0.017 0.000 0.748 128 E HN 0.201 nan 8.360 nan 0.000 0.449 129 A N 1.470 124.314 122.820 0.041 0.000 1.908 129 A HA -0.204 4.115 4.320 -0.001 0.000 0.218 129 A C 2.403 180.037 177.584 0.083 0.000 1.181 129 A CA 1.948 54.011 52.037 0.044 0.000 0.627 129 A CB -0.836 18.193 19.000 0.047 0.000 0.818 129 A HN 0.309 nan 8.150 nan 0.000 0.445 130 A N -0.819 122.074 122.820 0.123 0.000 1.902 130 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 130 A C 2.236 179.866 177.584 0.077 0.000 1.181 130 A CA 1.721 53.842 52.037 0.139 0.000 0.623 130 A CB -0.859 18.231 19.000 0.150 0.000 0.818 130 A HN 0.391 nan 8.150 nan 0.000 0.443 131 V N 1.082 121.022 119.914 0.044 0.000 2.358 131 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 131 V C 2.500 178.592 176.094 -0.004 0.000 1.047 131 V CA 2.115 64.413 62.300 -0.003 0.000 1.035 131 V CB -0.843 30.978 31.823 -0.003 0.000 0.658 131 V HN 0.748 nan 8.190 nan 0.000 0.452 132 N N 0.143 118.861 118.700 0.030 0.000 2.216 132 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 132 N C 1.894 177.472 175.510 0.113 0.000 1.017 132 N CA 1.137 54.212 53.050 0.042 0.000 0.861 132 N CB -0.026 38.482 38.487 0.035 0.000 0.986 132 N HN 0.421 nan 8.380 nan 0.000 0.428 133 L N 0.861 122.193 121.223 0.182 0.000 2.127 133 L HA -0.131 4.208 4.340 -0.001 0.000 0.211 133 L C 2.458 179.568 176.870 0.400 0.000 1.089 133 L CA 1.266 56.338 54.840 0.387 0.000 0.757 133 L CB -0.352 41.957 42.059 0.417 0.000 0.899 133 L HN 0.179 nan 8.230 nan 0.000 0.434 134 A N -0.617 122.255 122.820 0.087 0.000 2.119 134 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 134 A C 1.270 178.735 177.584 -0.199 0.000 1.152 134 A CA 0.603 52.459 52.037 -0.302 0.000 0.708 134 A CB -0.199 18.367 19.000 -0.724 0.000 0.805 134 A HN 0.243 nan 8.150 nan 0.000 0.460 135 K N 1.924 122.306 120.400 -0.030 0.000 2.278 135 K HA 0.250 4.569 4.320 -0.001 0.000 0.237 135 K C -0.677 175.968 176.600 0.075 0.000 1.229 135 K CA 0.240 56.528 56.287 0.002 0.000 1.155 135 K CB -0.162 32.329 32.500 -0.014 0.000 1.590 135 K HN 0.495 nan 8.250 nan 0.000 0.290 136 S N -0.837 114.966 115.700 0.170 0.000 2.547 136 S HA 0.251 4.721 4.470 -0.001 0.000 0.270 136 S C 0.525 175.292 174.600 0.279 0.000 1.150 136 S CA -1.178 57.164 58.200 0.237 0.000 0.850 136 S CB 1.922 65.421 63.200 0.498 0.000 1.118 136 S HN 0.521 nan 8.310 nan 0.000 0.461 137 R N 0.134 120.772 120.500 0.231 0.000 2.091 137 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 137 R C 1.810 178.296 176.300 0.310 0.000 1.136 137 R CA 2.222 58.453 56.100 0.219 0.000 0.959 137 R CB -0.516 29.886 30.300 0.170 0.000 0.856 137 R HN 0.804 nan 8.270 nan 0.000 0.437 138 W N 0.764 122.199 121.300 0.224 0.000 2.302 138 W HA -0.334 4.326 4.660 -0.000 0.000 0.320 138 W C 1.969 178.613 176.519 0.208 0.000 1.241 138 W CA 2.152 59.637 57.345 0.234 0.000 1.264 138 W CB -1.071 28.591 29.460 0.337 0.000 1.154 138 W HN 0.234 nan 8.180 nan 0.000 0.483 139 Y N 1.423 121.718 120.300 -0.008 0.000 2.181 139 Y HA -0.227 4.323 4.550 -0.001 0.000 0.288 139 Y C 2.166 177.978 175.900 -0.146 0.000 1.146 139 Y CA 2.716 60.642 58.100 -0.290 0.000 1.164 139 Y CB -0.915 37.479 38.460 -0.110 0.000 0.982 139 Y HN 0.036 nan 8.280 nan 0.000 0.515 140 N N -0.637 118.131 118.700 0.114 0.000 2.270 140 N HA -0.159 4.580 4.740 -0.001 0.000 0.181 140 N C 1.619 177.099 175.510 -0.050 0.000 1.016 140 N CA 1.256 54.331 53.050 0.042 0.000 0.870 140 N CB -0.049 38.510 38.487 0.120 0.000 0.979 140 N HN 0.354 nan 8.380 nan 0.000 0.431 141 Q N -0.435 119.352 119.800 -0.023 0.000 2.163 141 Q HA 0.052 4.392 4.340 -0.001 0.000 0.198 141 Q C 0.493 176.439 176.000 -0.089 0.000 0.954 141 Q CA 1.054 56.840 55.803 -0.029 0.000 0.851 141 Q CB -0.001 28.759 28.738 0.038 0.000 0.928 141 Q HN 0.427 nan 8.270 nan 0.000 0.459 142 T N -1.788 112.663 114.554 -0.171 0.000 3.504 142 T HA 0.289 4.638 4.350 -0.001 0.000 0.286 142 T C -2.289 172.171 174.700 -0.401 0.000 1.530 142 T CA -1.564 60.410 62.100 -0.210 0.000 1.652 142 T CB 1.287 70.093 68.868 -0.104 0.000 0.895 142 T HN -0.109 nan 8.240 nan 0.000 0.674 143 P HA -0.093 nan 4.420 nan 0.000 0.216 143 P C 1.177 178.182 177.300 -0.491 0.000 1.153 143 P CA 1.131 63.797 63.100 -0.724 0.000 0.848 143 P CB 0.214 31.548 31.700 -0.609 0.000 0.787 144 N N -0.388 118.135 118.700 -0.294 0.000 2.142 144 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 144 N C 1.991 177.393 175.510 -0.181 0.000 1.023 144 N CA 0.830 53.759 53.050 -0.202 0.000 0.852 144 N CB -0.782 37.621 38.487 -0.139 0.000 0.998 144 N HN 0.116 nan 8.380 nan 0.000 0.424 145 R N 0.922 121.326 120.500 -0.160 0.000 2.066 145 R HA 0.033 4.372 4.340 -0.001 0.000 0.232 145 R C 1.890 178.130 176.300 -0.099 0.000 1.131 145 R CA 1.272 57.331 56.100 -0.069 0.000 0.955 145 R CB -0.301 30.009 30.300 0.016 0.000 0.851 145 R HN 0.186 nan 8.270 nan 0.000 0.432 146 A N 1.520 124.121 122.820 -0.365 0.000 1.902 146 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 146 A C 2.062 179.506 177.584 -0.234 0.000 1.181 146 A CA 1.558 53.184 52.037 -0.684 0.000 0.623 146 A CB -0.344 17.795 19.000 -1.435 0.000 0.818 146 A HN 0.325 nan 8.150 nan 0.000 0.443 147 K N -0.591 119.709 120.400 -0.167 0.000 2.063 147 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 147 K C 2.275 178.879 176.600 0.006 0.000 1.048 147 K CA 1.588 57.875 56.287 0.001 0.000 0.928 147 K CB -0.219 32.263 32.500 -0.030 0.000 0.713 147 K HN 0.428 nan 8.250 nan 0.000 0.442 148 R N 0.421 120.886 120.500 -0.059 0.000 2.092 148 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 148 R C 2.339 178.705 176.300 0.110 0.000 1.119 148 R CA 1.084 57.114 56.100 -0.116 0.000 0.970 148 R CB -0.313 29.724 30.300 -0.437 0.000 0.864 148 R HN 0.014 nan 8.270 nan 0.000 0.440 149 V N 1.224 121.269 119.914 0.219 0.000 2.379 149 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 149 V C 2.233 178.504 176.094 0.297 0.000 1.044 149 V CA 1.554 64.033 62.300 0.299 0.000 1.036 149 V CB -0.327 31.788 31.823 0.486 0.000 0.664 149 V HN 0.234 nan 8.190 nan 0.000 0.453 150 I N 0.088 120.883 120.570 0.375 0.000 2.226 150 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 150 I C 2.559 178.829 176.117 0.254 0.000 1.100 150 I CA 1.832 63.373 61.300 0.402 0.000 1.374 150 I CB -0.579 37.612 38.000 0.319 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N -0.004 114.639 114.554 0.148 0.000 2.759 151 T HA -0.185 4.164 4.350 -0.001 0.000 0.269 151 T C 1.870 176.586 174.700 0.027 0.000 1.042 151 T CA 2.042 64.188 62.100 0.076 0.000 1.140 151 T CB -0.353 68.538 68.868 0.038 0.000 0.864 151 T HN 0.404 nan 8.240 nan 0.000 0.455 152 T N 1.475 116.035 114.554 0.010 0.000 2.746 152 T HA -0.023 4.326 4.350 -0.001 0.000 0.267 152 T C 1.534 176.097 174.700 -0.229 0.000 1.039 152 T CA 0.962 62.969 62.100 -0.156 0.000 1.142 152 T CB -0.450 68.298 68.868 -0.199 0.000 0.866 152 T HN 0.281 nan 8.240 nan 0.000 0.444 153 F N 1.166 121.066 119.950 -0.083 0.000 2.293 153 F HA 0.138 4.664 4.527 -0.001 0.000 0.300 153 F C 2.512 178.191 175.800 -0.200 0.000 1.086 153 F CA 0.482 58.410 58.000 -0.120 0.000 1.375 153 F CB -0.282 38.757 39.000 0.066 0.000 1.045 153 F HN -0.013 nan 8.300 nan 0.000 0.516 154 R N -0.146 120.409 120.500 0.092 0.000 2.093 154 R HA -0.090 4.249 4.340 -0.001 0.000 0.224 154 R C 2.053 178.265 176.300 -0.146 0.000 1.101 154 R CA 1.874 58.013 56.100 0.064 0.000 0.979 154 R CB -0.250 30.122 30.300 0.121 0.000 0.877 154 R HN 0.367 nan 8.270 nan 0.000 0.441 155 T N -4.450 109.991 114.554 -0.188 0.000 3.023 155 T HA 0.203 4.552 4.350 -0.001 0.000 0.249 155 T C 1.307 175.807 174.700 -0.334 0.000 1.050 155 T CA 0.540 62.514 62.100 -0.209 0.000 1.088 155 T CB 0.625 69.424 68.868 -0.115 0.000 0.946 155 T HN 0.351 nan 8.240 nan 0.000 0.480 156 G N 1.846 110.390 108.800 -0.427 0.000 2.153 156 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.252 156 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.252 156 G C 0.249 174.902 174.900 -0.411 0.000 0.994 156 G CA 0.862 45.679 45.100 -0.472 0.000 0.698 156 G HN 1.254 nan 8.290 nan 0.000 0.521 157 T N -4.674 109.672 114.554 -0.348 0.000 2.888 157 T HA 0.590 4.939 4.350 -0.001 0.000 0.288 157 T C 0.430 174.960 174.700 -0.284 0.000 1.063 157 T CA -0.455 61.470 62.100 -0.292 0.000 1.010 157 T CB 1.309 70.117 68.868 -0.101 0.000 1.214 157 T HN 0.292 nan 8.240 nan 0.000 0.533 158 W N 0.240 121.541 121.300 0.001 0.000 3.330 158 W HA 0.241 4.901 4.660 -0.001 0.000 0.348 158 W C 0.885 177.465 176.519 0.102 0.000 1.205 158 W CA -0.592 56.791 57.345 0.063 0.000 1.841 158 W CB 0.054 29.531 29.460 0.029 0.000 1.084 158 W HN 0.720 nan 8.180 nan 0.000 0.665 159 D N 0.926 121.459 120.400 0.221 0.000 2.158 159 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 159 D C 2.204 178.568 176.300 0.106 0.000 0.995 159 D CA 1.734 55.816 54.000 0.137 0.000 0.846 159 D CB -0.557 40.281 40.800 0.064 0.000 0.941 159 D HN 0.198 nan 8.370 nan 0.000 0.456 160 A N -0.715 122.161 122.820 0.093 0.000 2.168 160 A HA -0.114 4.205 4.320 -0.001 0.000 0.215 160 A C 1.267 178.713 177.584 -0.229 0.000 1.152 160 A CA 0.687 52.675 52.037 -0.082 0.000 0.716 160 A CB -0.501 18.409 19.000 -0.150 0.000 0.794 160 A HN 0.282 nan 8.150 nan 0.000 0.465 161 Y N -0.325 120.042 120.300 0.112 0.000 2.467 161 Y HA 0.237 4.786 4.550 -0.002 0.000 0.250 161 Y C 0.925 176.848 175.900 0.038 0.000 1.155 161 Y CA 0.014 58.164 58.100 0.084 0.000 1.249 161 Y CB 0.407 38.944 38.460 0.127 0.000 1.146 161 Y HN 0.129 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.485 120.400 0.142 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.335 56.287 0.079 0.000 0.838 162 K CB 0.000 32.550 32.500 0.083 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543