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 1lw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.750 176.300 -0.916 0.000 1.140 1 M CA 0.000 54.761 55.300 -0.898 0.000 0.988 1 M CB 0.000 31.662 32.600 -1.564 0.000 1.302 2 N N 1.828 120.064 118.700 -0.773 0.000 3.020 2 N HA 0.481 5.220 4.740 -0.001 0.000 0.248 2 N C -0.086 175.244 175.510 -0.299 0.000 1.480 2 N CA -0.718 52.111 53.050 -0.369 0.000 0.874 2 N CB 0.281 38.722 38.487 -0.077 0.000 1.433 2 N HN 0.548 nan 8.380 nan 0.000 0.530 3 I N -0.277 120.254 120.570 -0.066 0.000 2.194 3 I HA -0.055 4.114 4.170 -0.001 0.000 0.246 3 I C 1.177 177.150 176.117 -0.240 0.000 1.093 3 I CA 1.517 62.731 61.300 -0.142 0.000 1.355 3 I CB -0.492 37.401 38.000 -0.178 0.000 1.046 3 I HN 0.614 nan 8.210 nan 0.000 0.413 4 F N 0.944 120.818 119.950 -0.127 0.000 2.113 4 F HA -0.163 4.363 4.527 -0.001 0.000 0.297 4 F C 2.504 178.350 175.800 0.076 0.000 1.103 4 F CA 1.854 59.836 58.000 -0.031 0.000 1.248 4 F CB -0.639 38.339 39.000 -0.037 0.000 0.999 4 F HN 0.113 nan 8.300 nan 0.000 0.475 5 E N -0.205 120.052 120.200 0.094 0.000 2.110 5 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 5 E C 2.199 178.730 176.600 -0.116 0.000 0.988 5 E CA 1.321 57.701 56.400 -0.034 0.000 0.804 5 E CB -0.288 29.317 29.700 -0.158 0.000 0.745 5 E HN 0.436 nan 8.360 nan 0.000 0.458 6 M N 0.639 120.084 119.600 -0.258 0.000 2.067 6 M HA -0.172 4.307 4.480 -0.001 0.000 0.260 6 M C 2.138 178.342 176.300 -0.160 0.000 1.069 6 M CA 1.506 56.568 55.300 -0.396 0.000 1.117 6 M CB 0.012 32.316 32.600 -0.492 0.000 1.334 6 M HN 0.121 nan 8.290 nan 0.000 0.407 7 L N -0.226 120.934 121.223 -0.106 0.000 2.141 7 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 7 L C 2.605 179.434 176.870 -0.069 0.000 1.094 7 L CA 0.920 55.705 54.840 -0.091 0.000 0.763 7 L CB -0.577 41.351 42.059 -0.218 0.000 0.908 7 L HN 0.320 nan 8.230 nan 0.000 0.437 8 R N 0.840 121.327 120.500 -0.023 0.000 2.096 8 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 8 R C 1.971 178.230 176.300 -0.067 0.000 1.127 8 R CA 1.660 57.673 56.100 -0.146 0.000 0.968 8 R CB -0.568 29.691 30.300 -0.069 0.000 0.861 8 R HN 0.281 nan 8.270 nan 0.000 0.440 9 I N 0.390 120.964 120.570 0.005 0.000 2.202 9 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 9 I C 1.418 177.579 176.117 0.074 0.000 1.091 9 I CA 1.597 62.933 61.300 0.061 0.000 1.368 9 I CB -0.266 37.839 38.000 0.176 0.000 1.058 9 I HN 0.178 nan 8.210 nan 0.000 0.410 10 D N 0.383 120.851 120.400 0.114 0.000 2.219 10 D HA -0.129 4.510 4.640 -0.001 0.000 0.205 10 D C 1.933 178.279 176.300 0.078 0.000 0.970 10 D CA 1.055 55.128 54.000 0.121 0.000 0.851 10 D CB -0.041 40.863 40.800 0.173 0.000 0.943 10 D HN 0.375 nan 8.370 nan 0.000 0.488 11 E N -0.093 120.126 120.200 0.032 0.000 2.460 11 E HA 0.243 4.593 4.350 -0.001 0.000 0.200 11 E C 1.283 177.892 176.600 0.015 0.000 1.011 11 E CA 0.302 56.739 56.400 0.061 0.000 0.912 11 E CB 1.079 30.819 29.700 0.067 0.000 0.953 11 E HN 0.166 nan 8.360 nan 0.000 0.494 12 G N 1.847 110.620 108.800 -0.044 0.000 2.796 12 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.226 12 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.226 12 G C -0.880 173.961 174.900 -0.098 0.000 1.381 12 G CA -0.109 44.947 45.100 -0.073 0.000 0.867 12 G HN 0.184 nan 8.290 nan 0.000 0.552 13 L N -0.223 120.939 121.223 -0.102 0.000 2.476 13 L HA 0.862 5.201 4.340 -0.001 0.000 0.269 13 L C -0.218 176.600 176.870 -0.086 0.000 0.965 13 L CA -0.648 54.144 54.840 -0.080 0.000 0.845 13 L CB 1.694 43.705 42.059 -0.080 0.000 1.259 13 L HN 0.826 nan 8.230 nan 0.000 0.403 14 R N 5.443 125.915 120.500 -0.046 0.000 2.574 14 R HA 0.487 4.826 4.340 -0.001 0.000 0.288 14 R C -0.024 176.323 176.300 0.077 0.000 1.004 14 R CA -0.734 55.330 56.100 -0.060 0.000 0.895 14 R CB 1.983 32.099 30.300 -0.306 0.000 1.191 14 R HN 0.722 nan 8.270 nan 0.000 0.444 15 L N 1.433 122.689 121.223 0.054 0.000 2.558 15 L HA 0.161 4.501 4.340 -0.001 0.000 0.225 15 L C -0.014 176.912 176.870 0.093 0.000 1.128 15 L CA 0.818 55.699 54.840 0.070 0.000 0.868 15 L CB -0.118 41.963 42.059 0.037 0.000 1.006 15 L HN 0.336 nan 8.230 nan 0.000 0.454 16 K N 0.065 120.540 120.400 0.125 0.000 2.259 16 K HA 0.485 4.804 4.320 -0.001 0.000 0.249 16 K C -0.383 176.355 176.600 0.229 0.000 0.942 16 K CA -0.659 55.707 56.287 0.132 0.000 0.816 16 K CB 2.553 35.113 32.500 0.100 0.000 1.155 16 K HN -0.132 nan 8.250 nan 0.000 0.428 17 I N 3.607 124.275 120.570 0.162 0.000 2.845 17 I HA -0.086 4.083 4.170 -0.001 0.000 0.296 17 I C -0.258 176.017 176.117 0.264 0.000 1.216 17 I CA 0.615 62.009 61.300 0.156 0.000 1.438 17 I CB -0.173 37.855 38.000 0.048 0.000 1.342 17 I HN 0.595 nan 8.210 nan 0.000 0.577 18 Y N 4.041 124.443 120.300 0.170 0.000 2.689 18 Y HA 0.621 5.171 4.550 -0.001 0.000 0.333 18 Y C -1.221 174.784 175.900 0.175 0.000 1.190 18 Y CA -1.583 56.611 58.100 0.157 0.000 1.063 18 Y CB 0.892 39.407 38.460 0.091 0.000 1.294 18 Y HN 0.233 nan 8.280 nan 0.000 0.466 19 K N 2.256 122.730 120.400 0.123 0.000 2.183 19 K HA 0.208 4.527 4.320 -0.001 0.000 0.274 19 K C -0.872 175.750 176.600 0.036 0.000 1.009 19 K CA -0.808 55.439 56.287 -0.066 0.000 0.888 19 K CB 1.036 33.470 32.500 -0.109 0.000 1.078 19 K HN 0.795 nan 8.250 nan 0.000 0.459 20 D N 0.825 121.182 120.400 -0.073 0.000 2.398 20 D HA -0.077 4.562 4.640 -0.001 0.000 0.264 20 D C 1.182 177.490 176.300 0.013 0.000 1.263 20 D CA -0.160 53.880 54.000 0.067 0.000 1.037 20 D CB -0.045 40.786 40.800 0.052 0.000 1.101 20 D HN 0.558 nan 8.370 nan 0.000 0.551 21 T N -2.982 111.593 114.554 0.034 0.000 2.881 21 T HA -0.147 4.203 4.350 -0.001 0.000 0.270 21 T C 1.105 175.745 174.700 -0.099 0.000 1.068 21 T CA 0.958 63.052 62.100 -0.009 0.000 1.131 21 T CB -0.262 68.622 68.868 0.027 0.000 0.871 21 T HN 0.391 nan 8.240 nan 0.000 0.479 22 E N 0.940 121.025 120.200 -0.192 0.000 2.479 22 E HA 0.243 4.592 4.350 -0.001 0.000 0.193 22 E C 1.637 177.824 176.600 -0.689 0.000 1.049 22 E CA 0.551 56.698 56.400 -0.422 0.000 0.870 22 E CB 0.035 29.416 29.700 -0.532 0.000 0.944 22 E HN 0.764 nan 8.360 nan 0.000 0.492 23 G N 1.033 109.560 108.800 -0.456 0.000 2.157 23 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.248 23 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.248 23 G C -0.039 174.595 174.900 -0.443 0.000 0.979 23 G CA 0.013 44.867 45.100 -0.410 0.000 0.650 23 G HN 0.320 nan 8.290 nan 0.000 0.529 24 Y N -0.502 119.674 120.300 -0.205 0.000 2.334 24 Y HA 0.567 5.117 4.550 -0.001 0.000 0.328 24 Y C 0.838 176.572 175.900 -0.277 0.000 1.130 24 Y CA -1.606 56.342 58.100 -0.253 0.000 1.163 24 Y CB 0.745 39.127 38.460 -0.130 0.000 1.207 24 Y HN 0.121 nan 8.280 nan 0.000 0.471 25 Y N 1.646 121.987 120.300 0.069 0.000 2.620 25 Y HA 0.137 4.687 4.550 -0.001 0.000 0.330 25 Y C 0.575 176.384 175.900 -0.151 0.000 1.186 25 Y CA 0.127 58.185 58.100 -0.070 0.000 1.467 25 Y CB 0.273 38.716 38.460 -0.029 0.000 1.262 25 Y HN 0.530 nan 8.280 nan 0.000 0.550 26 T N 4.094 118.536 114.554 -0.187 0.000 2.816 26 T HA 0.713 5.063 4.350 -0.001 0.000 0.299 26 T C -1.285 173.234 174.700 -0.301 0.000 1.230 26 T CA -0.725 61.202 62.100 -0.289 0.000 1.007 26 T CB 2.082 70.648 68.868 -0.503 0.000 1.289 26 T HN 0.545 nan 8.240 nan 0.000 0.508 27 I N -0.739 119.844 120.570 0.021 0.000 3.149 27 I HA 0.560 4.730 4.170 -0.001 0.000 0.310 27 I C 0.531 176.841 176.117 0.321 0.000 1.343 27 I CA 0.378 61.821 61.300 0.238 0.000 0.955 27 I CB 1.548 39.653 38.000 0.176 0.000 1.309 27 I HN 0.935 nan 8.210 nan 0.000 0.478 28 G N 4.022 112.994 108.800 0.286 0.000 2.561 28 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.289 28 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.289 28 G C -0.153 174.847 174.900 0.166 0.000 1.169 28 G CA 0.362 45.573 45.100 0.186 0.000 0.980 28 G HN 0.755 nan 8.290 nan 0.000 0.550 29 I N 2.640 123.274 120.570 0.106 0.000 2.318 29 I HA 0.480 4.649 4.170 -0.001 0.000 0.285 29 I C 1.394 177.644 176.117 0.221 0.000 1.127 29 I CA 0.736 62.006 61.300 -0.049 0.000 1.243 29 I CB 0.270 37.882 38.000 -0.647 0.000 1.498 29 I HN 1.786 nan 8.210 nan 0.000 0.535 30 G N 2.889 111.878 108.800 0.315 0.000 2.225 30 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.267 30 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.267 30 G C 0.166 175.267 174.900 0.335 0.000 1.024 30 G CA 0.080 45.425 45.100 0.408 0.000 0.784 30 G HN 0.762 nan 8.290 nan 0.000 0.507 31 H N -0.290 118.900 119.070 0.200 0.000 2.911 31 H HA 0.517 5.073 4.556 -0.001 0.000 0.273 31 H C 0.707 176.049 175.328 0.023 0.000 1.157 31 H CA -0.857 55.248 56.048 0.096 0.000 1.402 31 H CB 0.329 30.159 29.762 0.114 0.000 1.463 31 H HN 0.347 nan 8.280 nan 0.000 0.475 32 L N 5.532 126.484 121.223 -0.452 0.000 2.499 32 L HA 0.035 4.375 4.340 -0.001 0.000 0.273 32 L C -0.106 176.536 176.870 -0.380 0.000 1.195 32 L CA 0.551 55.203 54.840 -0.313 0.000 0.882 32 L CB 0.245 42.157 42.059 -0.246 0.000 1.133 32 L HN 0.871 nan 8.230 nan 0.000 0.483 33 L N 3.043 124.190 121.223 -0.127 0.000 2.286 33 L HA 0.266 4.605 4.340 -0.001 0.000 0.203 33 L C 0.807 177.649 176.870 -0.046 0.000 1.068 33 L CA 0.762 55.582 54.840 -0.034 0.000 0.811 33 L CB -0.016 42.081 42.059 0.063 0.000 0.989 33 L HN 0.817 nan 8.230 nan 0.000 0.467 34 T N -2.011 112.521 114.554 -0.037 0.000 2.831 34 T HA 0.168 4.518 4.350 -0.001 0.000 0.333 34 T C -0.603 174.015 174.700 -0.137 0.000 1.684 34 T CA -0.649 61.409 62.100 -0.071 0.000 1.049 34 T CB 1.364 70.236 68.868 0.005 0.000 1.518 34 T HN -0.028 nan 8.240 nan 0.000 0.491 35 K N 0.997 121.226 120.400 -0.284 0.000 2.404 35 K HA 0.215 4.535 4.320 -0.001 0.000 0.194 35 K C 0.858 177.354 176.600 -0.174 0.000 1.023 35 K CA -0.113 55.827 56.287 -0.578 0.000 1.094 35 K CB 0.371 32.397 32.500 -0.791 0.000 0.841 35 K HN 0.452 nan 8.250 nan 0.000 0.523 36 S N 1.988 117.669 115.700 -0.032 0.000 2.560 36 S HA 0.073 4.543 4.470 -0.001 0.000 0.284 36 S C -1.726 172.982 174.600 0.181 0.000 1.327 36 S CA -1.274 56.964 58.200 0.063 0.000 1.055 36 S CB 0.678 63.914 63.200 0.061 0.000 0.868 36 S HN 0.005 nan 8.310 nan 0.000 0.506 37 P HA 0.105 nan 4.420 nan 0.000 0.249 37 P C -0.029 177.456 177.300 0.308 0.000 1.229 37 P CA 0.135 63.350 63.100 0.192 0.000 0.788 37 P CB 0.019 31.783 31.700 0.106 0.000 1.072 38 S N 0.495 116.334 115.700 0.232 0.000 2.430 38 S HA 0.202 4.672 4.470 -0.001 0.000 0.289 38 S C 1.021 175.628 174.600 0.011 0.000 1.143 38 S CA -0.690 57.590 58.200 0.133 0.000 1.067 38 S CB 0.076 63.308 63.200 0.053 0.000 0.964 38 S HN -0.126 nan 8.310 nan 0.000 0.485 39 L N 6.038 127.176 121.223 -0.141 0.000 2.131 39 L HA 0.021 4.361 4.340 -0.001 0.000 0.210 39 L C 1.840 178.532 176.870 -0.296 0.000 1.092 39 L CA 1.792 56.304 54.840 -0.546 0.000 0.759 39 L CB -0.629 41.175 42.059 -0.424 0.000 0.903 39 L HN 0.634 nan 8.230 nan 0.000 0.435 40 N N 0.067 118.684 118.700 -0.138 0.000 2.188 40 N HA -0.096 4.644 4.740 -0.001 0.000 0.184 40 N C 1.860 177.322 175.510 -0.080 0.000 1.018 40 N CA 1.422 54.417 53.050 -0.092 0.000 0.858 40 N CB -0.384 38.074 38.487 -0.047 0.000 0.989 40 N HN 0.514 nan 8.380 nan 0.000 0.426 41 A N 0.880 123.664 122.820 -0.061 0.000 1.902 41 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 41 A C 2.338 179.895 177.584 -0.046 0.000 1.181 41 A CA 1.975 53.992 52.037 -0.032 0.000 0.623 41 A CB -0.870 18.132 19.000 0.002 0.000 0.818 41 A HN 0.310 nan 8.150 nan 0.000 0.443 42 A N -0.170 122.590 122.820 -0.100 0.000 1.933 42 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 42 A C 2.082 179.615 177.584 -0.085 0.000 1.175 42 A CA 1.939 53.916 52.037 -0.100 0.000 0.628 42 A CB -0.419 18.410 19.000 -0.285 0.000 0.814 42 A HN 0.550 nan 8.150 nan 0.000 0.444 43 K N -0.338 119.992 120.400 -0.118 0.000 2.057 43 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 43 K C 2.431 179.009 176.600 -0.037 0.000 1.049 43 K CA 1.387 57.630 56.287 -0.073 0.000 0.931 43 K CB -0.245 32.209 32.500 -0.077 0.000 0.714 43 K HN 0.439 nan 8.250 nan 0.000 0.440 44 S N 0.836 116.514 115.700 -0.035 0.000 2.368 44 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 44 S C 1.828 176.425 174.600 -0.006 0.000 1.030 44 S CA 1.175 59.364 58.200 -0.018 0.000 0.999 44 S CB -0.128 63.061 63.200 -0.018 0.000 0.844 44 S HN 0.188 nan 8.310 nan 0.000 0.459 45 E N 0.877 121.077 120.200 -0.001 0.000 2.110 45 E HA -0.107 4.243 4.350 -0.001 0.000 0.193 45 E C 2.077 178.698 176.600 0.036 0.000 0.988 45 E CA 0.863 57.276 56.400 0.021 0.000 0.804 45 E CB -0.622 29.096 29.700 0.031 0.000 0.745 45 E HN 0.502 nan 8.360 nan 0.000 0.458 46 L N 1.905 123.144 121.223 0.027 0.000 2.046 46 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 46 L C 1.489 178.364 176.870 0.009 0.000 1.077 46 L CA 1.927 56.785 54.840 0.029 0.000 0.747 46 L CB -0.509 41.563 42.059 0.021 0.000 0.896 46 L HN -0.106 nan 8.230 nan 0.000 0.432 47 D N -0.262 120.139 120.400 0.002 0.000 2.144 47 D HA -0.228 4.412 4.640 -0.001 0.000 0.199 47 D C 2.108 178.408 176.300 -0.001 0.000 0.984 47 D CA 1.480 55.479 54.000 -0.002 0.000 0.834 47 D CB -0.107 40.690 40.800 -0.005 0.000 0.955 47 D HN 0.468 nan 8.370 nan 0.000 0.465 48 K N 0.759 121.161 120.400 0.003 0.000 2.057 48 K HA -0.053 4.266 4.320 -0.001 0.000 0.206 48 K C 1.997 178.599 176.600 0.004 0.000 1.050 48 K CA 1.215 57.505 56.287 0.005 0.000 0.935 48 K CB -0.013 32.492 32.500 0.009 0.000 0.715 48 K HN 0.011 nan 8.250 nan 0.000 0.439 49 A N 1.284 124.108 122.820 0.008 0.000 1.902 49 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 49 A C 1.988 179.553 177.584 -0.033 0.000 1.181 49 A CA 1.216 53.248 52.037 -0.010 0.000 0.623 49 A CB -0.322 18.665 19.000 -0.021 0.000 0.818 49 A HN 0.324 nan 8.150 nan 0.000 0.443 50 I N -1.501 119.053 120.570 -0.027 0.000 2.852 50 I HA 0.093 4.262 4.170 -0.001 0.000 0.264 50 I C 1.799 177.909 176.117 -0.012 0.000 1.179 50 I CA 1.382 62.668 61.300 -0.024 0.000 1.480 50 I CB -1.314 36.676 38.000 -0.017 0.000 1.111 50 I HN 0.538 nan 8.210 nan 0.000 0.441 51 G N 2.731 111.526 108.800 -0.008 0.000 2.142 51 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.225 51 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.225 51 G C 0.356 175.254 174.900 -0.004 0.000 1.015 51 G CA 0.404 45.502 45.100 -0.005 0.000 0.716 51 G HN 0.594 nan 8.290 nan 0.000 0.508 52 R N -1.720 118.778 120.500 -0.004 0.000 2.712 52 R HA 0.498 4.838 4.340 -0.001 0.000 0.272 52 R C -0.904 175.394 176.300 -0.003 0.000 1.032 52 R CA -0.589 55.510 56.100 -0.003 0.000 0.874 52 R CB 0.199 30.497 30.300 -0.002 0.000 1.256 52 R HN 0.244 nan 8.270 nan 0.000 0.468 53 N N 1.286 119.984 118.700 -0.003 0.000 2.415 53 N HA 0.072 4.811 4.740 -0.001 0.000 0.250 53 N C -0.538 174.970 175.510 -0.003 0.000 1.127 53 N CA -0.055 52.993 53.050 -0.004 0.000 0.945 53 N CB 1.079 39.564 38.487 -0.004 0.000 1.196 53 N HN 0.666 nan 8.380 nan 0.000 0.499 54 T N 0.431 114.983 114.554 -0.003 0.000 2.824 54 T HA 0.209 4.558 4.350 -0.001 0.000 0.277 54 T C 0.770 175.468 174.700 -0.003 0.000 0.975 54 T CA -0.817 61.282 62.100 -0.001 0.000 0.966 54 T CB 0.713 69.582 68.868 0.002 0.000 1.054 54 T HN 0.583 nan 8.240 nan 0.000 0.533 55 N N -0.636 118.064 118.700 0.000 0.000 2.380 55 N HA 0.253 4.992 4.740 -0.001 0.000 0.255 55 N C 1.207 176.717 175.510 -0.000 0.000 1.158 55 N CA -0.023 53.026 53.050 -0.001 0.000 0.878 55 N CB -0.232 38.256 38.487 0.001 0.000 1.138 55 N HN 1.292 nan 8.380 nan 0.000 0.509 56 G N -0.862 107.936 108.800 -0.002 0.000 2.162 56 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 56 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 56 G C -0.490 174.424 174.900 0.023 0.000 0.976 56 G CA 0.506 45.606 45.100 -0.001 0.000 0.655 56 G HN 0.347 nan 8.290 nan 0.000 0.533 57 V N 1.831 121.758 119.914 0.023 0.000 2.555 57 V HA 0.808 4.928 4.120 -0.001 0.000 0.302 57 V C 0.603 176.713 176.094 0.027 0.000 1.038 57 V CA -0.370 61.949 62.300 0.032 0.000 0.887 57 V CB 1.810 33.649 31.823 0.026 0.000 0.991 57 V HN 0.673 nan 8.190 nan 0.000 0.434 58 I N 0.913 121.503 120.570 0.034 0.000 3.239 58 I HA 0.863 5.033 4.170 -0.001 0.000 0.314 58 I C 0.202 176.334 176.117 0.025 0.000 1.126 58 I CA -0.663 60.653 61.300 0.027 0.000 0.973 58 I CB 2.504 40.521 38.000 0.028 0.000 1.252 58 I HN 0.638 nan 8.210 nan 0.000 0.463 59 T N -1.214 113.351 114.554 0.020 0.000 2.862 59 T HA 0.313 4.663 4.350 -0.001 0.000 0.276 59 T C 0.743 175.455 174.700 0.021 0.000 0.974 59 T CA -0.456 61.655 62.100 0.017 0.000 0.966 59 T CB 1.804 70.679 68.868 0.012 0.000 1.072 59 T HN 0.888 nan 8.240 nan 0.000 0.538 60 K N 0.059 120.469 120.400 0.017 0.000 2.057 60 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 60 K C 1.541 178.157 176.600 0.028 0.000 1.049 60 K CA 1.721 58.020 56.287 0.019 0.000 0.931 60 K CB -0.363 32.144 32.500 0.010 0.000 0.714 60 K HN 0.600 nan 8.250 nan 0.000 0.440 61 D N 0.762 121.175 120.400 0.022 0.000 2.104 61 D HA -0.159 4.480 4.640 -0.001 0.000 0.194 61 D C 1.684 178.004 176.300 0.033 0.000 0.994 61 D CA 1.327 55.342 54.000 0.025 0.000 0.830 61 D CB -0.064 40.744 40.800 0.015 0.000 0.959 61 D HN 0.353 nan 8.370 nan 0.000 0.452 62 E N 0.351 120.567 120.200 0.026 0.000 2.085 62 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 62 E C 2.108 178.729 176.600 0.035 0.000 0.994 62 E CA 1.065 57.478 56.400 0.022 0.000 0.801 62 E CB -0.104 29.603 29.700 0.012 0.000 0.743 62 E HN 0.219 nan 8.360 nan 0.000 0.453 63 A N 1.418 124.267 122.820 0.047 0.000 1.908 63 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 63 A C 1.937 179.599 177.584 0.130 0.000 1.181 63 A CA 1.761 53.841 52.037 0.071 0.000 0.627 63 A CB -0.489 18.545 19.000 0.057 0.000 0.818 63 A HN 0.191 nan 8.150 nan 0.000 0.445 64 E N -0.753 119.524 120.200 0.128 0.000 2.150 64 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 64 E C 2.066 178.796 176.600 0.218 0.000 0.985 64 E CA 1.208 57.737 56.400 0.215 0.000 0.814 64 E CB -0.087 29.699 29.700 0.143 0.000 0.752 64 E HN 0.691 nan 8.360 nan 0.000 0.466 65 K N 1.085 121.558 120.400 0.123 0.000 2.026 65 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 65 K C 2.057 178.722 176.600 0.109 0.000 1.048 65 K CA 0.933 57.275 56.287 0.091 0.000 0.929 65 K CB -0.022 32.503 32.500 0.042 0.000 0.713 65 K HN 0.066 nan 8.250 nan 0.000 0.439 66 L N 0.264 121.535 121.223 0.081 0.000 2.083 66 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 66 L C 2.436 179.461 176.870 0.259 0.000 1.083 66 L CA 0.824 55.690 54.840 0.043 0.000 0.752 66 L CB -0.521 41.439 42.059 -0.165 0.000 0.899 66 L HN 0.213 nan 8.230 nan 0.000 0.433 67 F N 1.585 121.638 119.950 0.172 0.000 2.102 67 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 67 F C 2.453 178.447 175.800 0.324 0.000 1.105 67 F CA 1.419 59.593 58.000 0.289 0.000 1.239 67 F CB -0.547 38.611 39.000 0.264 0.000 0.991 67 F HN 0.108 nan 8.300 nan 0.000 0.474 68 N N 0.613 119.487 118.700 0.290 0.000 2.061 68 N HA -0.232 4.508 4.740 -0.001 0.000 0.193 68 N C 1.862 177.456 175.510 0.141 0.000 1.030 68 N CA 1.883 55.066 53.050 0.222 0.000 0.856 68 N CB -0.712 37.861 38.487 0.143 0.000 1.023 68 N HN 0.526 nan 8.380 nan 0.000 0.424 69 Q N 0.264 120.142 119.800 0.129 0.000 2.124 69 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 69 Q C 1.064 177.122 176.000 0.096 0.000 0.977 69 Q CA 1.100 56.959 55.803 0.093 0.000 0.850 69 Q CB -0.020 28.763 28.738 0.076 0.000 0.901 69 Q HN 0.357 nan 8.270 nan 0.000 0.429 70 D N -0.228 120.269 120.400 0.161 0.000 2.149 70 D HA -0.093 4.546 4.640 -0.001 0.000 0.201 70 D C 1.964 178.360 176.300 0.160 0.000 0.972 70 D CA 0.726 54.819 54.000 0.156 0.000 0.835 70 D CB -0.050 40.911 40.800 0.268 0.000 0.966 70 D HN 0.029 nan 8.370 nan 0.000 0.476 71 V N 1.132 121.093 119.914 0.078 0.000 2.307 71 V HA -0.219 3.901 4.120 -0.001 0.000 0.245 71 V C 2.134 178.185 176.094 -0.073 0.000 1.045 71 V CA 1.736 63.955 62.300 -0.135 0.000 1.024 71 V CB -0.403 30.952 31.823 -0.781 0.000 0.651 71 V HN 0.091 nan 8.190 nan 0.000 0.449 72 D N 0.381 120.770 120.400 -0.018 0.000 2.123 72 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 72 D C 2.126 178.418 176.300 -0.013 0.000 0.992 72 D CA 1.647 55.647 54.000 0.001 0.000 0.833 72 D CB -0.144 40.677 40.800 0.035 0.000 0.954 72 D HN 0.373 nan 8.370 nan 0.000 0.455 73 A N 0.355 123.174 122.820 -0.002 0.000 1.972 73 A HA 0.049 4.368 4.320 -0.001 0.000 0.219 73 A C 2.348 179.910 177.584 -0.037 0.000 1.169 73 A CA 2.115 54.140 52.037 -0.019 0.000 0.635 73 A CB -0.842 18.148 19.000 -0.017 0.000 0.810 73 A HN 0.304 nan 8.150 nan 0.000 0.446 74 A N -0.442 122.366 122.820 -0.019 0.000 1.877 74 A HA -0.003 4.316 4.320 -0.001 0.000 0.216 74 A C 2.232 179.770 177.584 -0.076 0.000 1.186 74 A CA 1.796 53.821 52.037 -0.020 0.000 0.620 74 A CB -0.970 18.075 19.000 0.075 0.000 0.822 74 A HN 0.379 nan 8.150 nan 0.000 0.443 75 V N 0.071 119.930 119.914 -0.093 0.000 2.261 75 V HA -0.302 3.818 4.120 -0.001 0.000 0.246 75 V C 2.634 178.623 176.094 -0.174 0.000 1.047 75 V CA 2.370 64.568 62.300 -0.171 0.000 1.015 75 V CB -0.886 30.865 31.823 -0.119 0.000 0.642 75 V HN 0.535 nan 8.190 nan 0.000 0.446 76 R N 0.189 120.628 120.500 -0.102 0.000 2.105 76 R HA -0.126 4.214 4.340 -0.001 0.000 0.239 76 R C 2.460 178.707 176.300 -0.088 0.000 1.135 76 R CA 1.481 57.531 56.100 -0.084 0.000 0.967 76 R CB -0.858 29.414 30.300 -0.048 0.000 0.861 76 R HN 0.612 nan 8.270 nan 0.000 0.442 77 G N 0.998 109.747 108.800 -0.084 0.000 2.418 77 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.217 77 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.217 77 G C 1.435 176.280 174.900 -0.091 0.000 1.158 77 G CA 0.558 45.613 45.100 -0.074 0.000 0.771 77 G HN 0.167 nan 8.290 nan 0.000 0.545 78 I N 0.413 120.900 120.570 -0.138 0.000 2.179 78 I HA -0.139 4.031 4.170 -0.001 0.000 0.242 78 I C 2.637 178.659 176.117 -0.159 0.000 1.088 78 I CA 0.788 61.987 61.300 -0.168 0.000 1.357 78 I CB -0.143 37.663 38.000 -0.323 0.000 1.051 78 I HN 0.122 nan 8.210 nan 0.000 0.409 79 L N -0.182 120.924 121.223 -0.195 0.000 2.191 79 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 79 L C 2.531 179.363 176.870 -0.064 0.000 1.103 79 L CA 1.100 55.863 54.840 -0.129 0.000 0.769 79 L CB -0.524 41.460 42.059 -0.125 0.000 0.908 79 L HN 0.169 nan 8.230 nan 0.000 0.438 80 R N -0.328 120.136 120.500 -0.061 0.000 2.246 80 R HA 0.028 4.367 4.340 -0.001 0.000 0.199 80 R C 0.732 177.015 176.300 -0.027 0.000 0.984 80 R CA -0.053 56.025 56.100 -0.037 0.000 1.015 80 R CB 0.124 30.402 30.300 -0.036 0.000 0.930 80 R HN 0.268 nan 8.270 nan 0.000 0.475 81 N N 0.237 118.919 118.700 -0.031 0.000 2.434 81 N HA 0.059 4.799 4.740 -0.001 0.000 0.272 81 N C 0.273 175.780 175.510 -0.005 0.000 1.040 81 N CA 0.113 53.152 53.050 -0.017 0.000 0.956 81 N CB 1.802 40.277 38.487 -0.020 0.000 1.108 81 N HN 0.031 nan 8.380 nan 0.000 0.481 82 A N 4.179 126.999 122.820 0.000 0.000 2.125 82 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 82 A C 1.771 179.363 177.584 0.014 0.000 1.156 82 A CA 1.308 53.349 52.037 0.007 0.000 0.671 82 A CB 0.035 19.038 19.000 0.006 0.000 0.794 82 A HN 0.759 nan 8.150 nan 0.000 0.459 83 K N -0.522 119.887 120.400 0.015 0.000 2.166 83 K HA 0.252 4.572 4.320 -0.001 0.000 0.201 83 K C 1.602 178.221 176.600 0.031 0.000 1.052 83 K CA 0.678 56.978 56.287 0.022 0.000 0.969 83 K CB -0.167 32.347 32.500 0.023 0.000 0.761 83 K HN 0.408 nan 8.250 nan 0.000 0.459 84 L N 1.095 122.334 121.223 0.026 0.000 2.095 84 L HA -0.013 4.326 4.340 -0.001 0.000 0.204 84 L C 2.511 179.426 176.870 0.074 0.000 1.080 84 L CA 0.949 55.813 54.840 0.040 0.000 0.759 84 L CB -0.375 41.690 42.059 0.011 0.000 0.914 84 L HN 0.119 nan 8.230 nan 0.000 0.439 85 K N 0.728 121.156 120.400 0.047 0.000 2.020 85 K HA -0.186 4.133 4.320 -0.001 0.000 0.212 85 K C -0.512 176.164 176.600 0.126 0.000 1.050 85 K CA 1.887 58.218 56.287 0.073 0.000 0.929 85 K CB -0.871 31.649 32.500 0.033 0.000 0.714 85 K HN 0.167 nan 8.250 nan 0.000 0.443 86 P HA -0.123 nan 4.420 nan 0.000 0.217 86 P C 1.541 178.897 177.300 0.093 0.000 1.150 86 P CA 1.022 64.169 63.100 0.077 0.000 0.832 86 P CB -0.029 31.699 31.700 0.048 0.000 0.787 87 V N -0.865 119.112 119.914 0.104 0.000 2.270 87 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 87 V C 2.536 178.726 176.094 0.161 0.000 1.043 87 V CA 1.760 64.128 62.300 0.113 0.000 1.014 87 V CB -1.545 30.338 31.823 0.100 0.000 0.645 87 V HN -0.015 nan 8.190 nan 0.000 0.447 88 Y N 1.384 121.720 120.300 0.060 0.000 2.128 88 Y HA -0.299 4.250 4.550 -0.002 0.000 0.284 88 Y C 2.410 178.345 175.900 0.059 0.000 1.154 88 Y CA 2.196 60.334 58.100 0.065 0.000 1.149 88 Y CB -0.261 38.226 38.460 0.044 0.000 0.976 88 Y HN 0.306 nan 8.280 nan 0.000 0.505 89 D N -0.741 119.778 120.400 0.199 0.000 2.178 89 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 89 D C 2.367 178.682 176.300 0.024 0.000 0.980 89 D CA 1.581 55.639 54.000 0.096 0.000 0.842 89 D CB -0.414 40.459 40.800 0.122 0.000 0.948 89 D HN 0.493 nan 8.370 nan 0.000 0.472 90 S N -0.652 115.074 115.700 0.043 0.000 2.522 90 S HA 0.013 4.482 4.470 -0.001 0.000 0.227 90 S C 1.003 175.636 174.600 0.056 0.000 0.986 90 S CA -0.090 58.138 58.200 0.046 0.000 0.929 90 S CB -0.145 63.090 63.200 0.058 0.000 0.769 90 S HN 0.092 nan 8.310 nan 0.000 0.529 91 L N 2.922 124.152 121.223 0.011 0.000 2.421 91 L HA 0.376 4.716 4.340 -0.001 0.000 0.263 91 L C 0.604 177.426 176.870 -0.079 0.000 1.122 91 L CA -0.942 53.907 54.840 0.014 0.000 0.804 91 L CB 0.531 42.579 42.059 -0.018 0.000 1.150 91 L HN 0.376 nan 8.230 nan 0.000 0.457 92 D N 1.093 121.451 120.400 -0.069 0.000 2.398 92 D HA 0.083 4.723 4.640 -0.001 0.000 0.247 92 D C 0.757 176.952 176.300 -0.175 0.000 1.227 92 D CA -0.144 53.792 54.000 -0.108 0.000 0.980 92 D CB 1.359 42.090 40.800 -0.115 0.000 1.106 92 D HN 0.567 nan 8.370 nan 0.000 0.493 93 A N 0.591 123.325 122.820 -0.144 0.000 1.902 93 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 93 A C 2.383 179.861 177.584 -0.178 0.000 1.181 93 A CA 1.458 53.417 52.037 -0.130 0.000 0.623 93 A CB -0.884 18.091 19.000 -0.040 0.000 0.818 93 A HN 0.436 nan 8.150 nan 0.000 0.443 94 V N 0.007 119.745 119.914 -0.293 0.000 2.307 94 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 94 V C 2.613 178.361 176.094 -0.576 0.000 1.045 94 V CA 2.188 64.128 62.300 -0.600 0.000 1.024 94 V CB -0.812 30.502 31.823 -0.848 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.331 119.904 120.500 -0.442 0.000 2.115 95 R HA -0.093 4.247 4.340 -0.001 0.000 0.230 95 R C 2.524 178.674 176.300 -0.250 0.000 1.111 95 R CA 1.141 57.016 56.100 -0.374 0.000 0.976 95 R CB -0.340 29.826 30.300 -0.224 0.000 0.870 95 R HN 0.469 nan 8.270 nan 0.000 0.445 96 R N 0.450 120.813 120.500 -0.227 0.000 2.091 96 R HA -0.117 4.222 4.340 -0.001 0.000 0.238 96 R C 2.350 178.638 176.300 -0.020 0.000 1.136 96 R CA 1.503 57.483 56.100 -0.200 0.000 0.959 96 R CB -0.377 29.647 30.300 -0.461 0.000 0.856 96 R HN 0.209 nan 8.270 nan 0.000 0.437 97 A N 1.092 123.856 122.820 -0.094 0.000 1.908 97 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 97 A C 2.356 179.862 177.584 -0.130 0.000 1.181 97 A CA 1.753 53.775 52.037 -0.026 0.000 0.627 97 A CB -0.650 18.425 19.000 0.125 0.000 0.818 97 A HN 0.424 nan 8.150 nan 0.000 0.445 98 A N -0.697 121.899 122.820 -0.373 0.000 1.933 98 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 98 A C 2.129 179.530 177.584 -0.305 0.000 1.175 98 A CA 1.748 53.437 52.037 -0.580 0.000 0.628 98 A CB -0.551 17.522 19.000 -1.545 0.000 0.814 98 A HN 0.641 nan 8.150 nan 0.000 0.444 99 L N -0.110 121.077 121.223 -0.060 0.000 2.093 99 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 99 L C 2.196 179.133 176.870 0.111 0.000 1.085 99 L CA 1.466 56.446 54.840 0.233 0.000 0.755 99 L CB -0.352 41.923 42.059 0.361 0.000 0.904 99 L HN 0.438 nan 8.230 nan 0.000 0.435 100 I N -0.343 120.284 120.570 0.096 0.000 2.208 100 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 100 I C 2.383 178.529 176.117 0.048 0.000 1.097 100 I CA 1.418 62.753 61.300 0.057 0.000 1.363 100 I CB -0.655 37.366 38.000 0.034 0.000 1.051 100 I HN 0.444 nan 8.210 nan 0.000 0.413 101 N N 1.436 120.143 118.700 0.012 0.000 2.043 101 N HA -0.213 4.527 4.740 -0.001 0.000 0.193 101 N C 1.972 177.539 175.510 0.094 0.000 1.037 101 N CA 1.875 54.947 53.050 0.036 0.000 0.851 101 N CB -0.140 38.364 38.487 0.029 0.000 1.027 101 N HN 0.280 nan 8.380 nan 0.000 0.422 102 M N 0.016 119.628 119.600 0.021 0.000 2.108 102 M HA -0.140 4.340 4.480 -0.001 0.000 0.261 102 M C 2.243 178.486 176.300 -0.095 0.000 1.066 102 M CA 1.096 56.317 55.300 -0.131 0.000 1.107 102 M CB -0.201 32.214 32.600 -0.310 0.000 1.356 102 M HN -0.032 nan 8.290 nan 0.000 0.406 103 V N -0.191 119.706 119.914 -0.028 0.000 2.407 103 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 103 V C 2.079 178.210 176.094 0.062 0.000 1.055 103 V CA 1.783 64.074 62.300 -0.015 0.000 1.049 103 V CB -0.720 31.095 31.823 -0.012 0.000 0.662 103 V HN 0.367 nan 8.190 nan 0.000 0.455 104 F N 0.581 120.509 119.950 -0.038 0.000 2.126 104 F HA -0.264 4.262 4.527 -0.001 0.000 0.299 104 F C 2.611 178.423 175.800 0.020 0.000 1.096 104 F CA 2.413 60.411 58.000 -0.002 0.000 1.255 104 F CB -0.126 38.889 39.000 0.026 0.000 0.997 104 F HN 0.130 nan 8.300 nan 0.000 0.479 105 Q N -0.294 119.698 119.800 0.320 0.000 2.079 105 Q HA -0.166 4.174 4.340 -0.001 0.000 0.200 105 Q C 1.793 177.848 176.000 0.092 0.000 0.974 105 Q CA 1.792 57.739 55.803 0.239 0.000 0.840 105 Q CB -0.029 28.870 28.738 0.268 0.000 0.898 105 Q HN 0.486 nan 8.270 nan 0.000 0.430 106 M N -0.794 118.811 119.600 0.008 0.000 2.308 106 M HA 0.273 4.753 4.480 -0.001 0.000 0.269 106 M C 0.313 176.596 176.300 -0.028 0.000 1.040 106 M CA 0.403 55.694 55.300 -0.014 0.000 1.024 106 M CB 1.749 34.295 32.600 -0.089 0.000 1.465 106 M HN 0.274 nan 8.290 nan 0.000 0.517 107 G N 1.591 110.362 108.800 -0.049 0.000 2.705 107 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.686 107 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.686 107 G C 0.077 174.949 174.900 -0.046 0.000 1.285 107 G CA -0.037 45.030 45.100 -0.055 0.000 0.800 107 G HN 0.474 nan 8.290 nan 0.000 0.611 108 E N -0.255 119.918 120.200 -0.045 0.000 2.049 108 E HA -0.185 4.164 4.350 -0.001 0.000 0.198 108 E C 2.467 179.056 176.600 -0.018 0.000 1.007 108 E CA 2.257 58.634 56.400 -0.037 0.000 0.809 108 E CB -0.285 29.391 29.700 -0.040 0.000 0.749 108 E HN 0.619 nan 8.360 nan 0.000 0.450 109 T N -0.083 114.464 114.554 -0.011 0.000 2.720 109 T HA -0.138 4.211 4.350 -0.001 0.000 0.268 109 T C 1.583 176.304 174.700 0.035 0.000 1.037 109 T CA 1.283 63.388 62.100 0.008 0.000 1.144 109 T CB -0.646 68.223 68.868 0.002 0.000 0.864 109 T HN 0.466 nan 8.240 nan 0.000 0.444 110 G N 0.886 109.707 108.800 0.035 0.000 2.433 110 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.216 110 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.216 110 G C 1.690 176.685 174.900 0.159 0.000 1.186 110 G CA 1.011 46.166 45.100 0.092 0.000 0.779 110 G HN 0.450 nan 8.290 nan 0.000 0.543 111 V N 1.701 121.620 119.914 0.010 0.000 2.407 111 V HA -0.101 4.019 4.120 -0.001 0.000 0.248 111 V C 3.306 179.441 176.094 0.067 0.000 1.055 111 V CA 1.777 64.020 62.300 -0.094 0.000 1.049 111 V CB -0.863 30.833 31.823 -0.212 0.000 0.662 111 V HN 0.476 nan 8.190 nan 0.000 0.455 112 A N 0.715 123.568 122.820 0.056 0.000 2.024 112 A HA -0.103 4.216 4.320 -0.001 0.000 0.220 112 A C 2.266 179.911 177.584 0.102 0.000 1.164 112 A CA 1.777 53.850 52.037 0.060 0.000 0.643 112 A CB -0.886 18.132 19.000 0.030 0.000 0.806 112 A HN 0.566 nan 8.150 nan 0.000 0.451 113 G N -2.235 106.656 108.800 0.152 0.000 2.813 113 G HA2 0.152 4.112 3.960 -0.001 0.000 0.209 113 G HA3 0.152 4.112 3.960 -0.001 0.000 0.209 113 G C 0.304 175.275 174.900 0.119 0.000 1.150 113 G CA -0.160 45.007 45.100 0.110 0.000 0.785 113 G HN 0.351 nan 8.290 nan 0.000 0.535 114 F N 2.580 122.513 119.950 -0.027 0.000 2.668 114 F HA 0.191 4.717 4.527 -0.002 0.000 0.365 114 F C 2.032 177.816 175.800 -0.026 0.000 1.165 114 F CA -0.242 57.744 58.000 -0.024 0.000 1.344 114 F CB -0.533 38.439 39.000 -0.047 0.000 1.658 114 F HN -0.052 nan 8.300 nan 0.000 0.620 115 T N -0.577 114.023 114.554 0.076 0.000 2.620 115 T HA -0.294 4.056 4.350 -0.001 0.000 0.267 115 T C 2.030 176.749 174.700 0.031 0.000 1.044 115 T CA 1.948 64.073 62.100 0.042 0.000 1.161 115 T CB -0.102 68.773 68.868 0.012 0.000 0.862 115 T HN 0.388 nan 8.240 nan 0.000 0.438 116 N N 0.929 119.640 118.700 0.019 0.000 2.142 116 N HA -0.019 4.721 4.740 -0.001 0.000 0.186 116 N C 2.246 177.769 175.510 0.022 0.000 1.023 116 N CA 1.117 54.173 53.050 0.009 0.000 0.852 116 N CB -0.544 37.940 38.487 -0.005 0.000 0.998 116 N HN 0.300 nan 8.380 nan 0.000 0.424 117 S N 1.506 117.246 115.700 0.067 0.000 2.368 117 S HA 0.038 4.507 4.470 -0.001 0.000 0.225 117 S C 2.187 176.781 174.600 -0.009 0.000 1.030 117 S CA 0.528 58.761 58.200 0.055 0.000 0.999 117 S CB -0.258 63.035 63.200 0.156 0.000 0.844 117 S HN 0.232 nan 8.310 nan 0.000 0.459 118 L N 1.123 122.358 121.223 0.021 0.000 2.042 118 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 118 L C 2.791 179.651 176.870 -0.017 0.000 1.076 118 L CA 1.472 56.309 54.840 -0.006 0.000 0.749 118 L CB -0.495 41.581 42.059 0.027 0.000 0.893 118 L HN 0.285 nan 8.230 nan 0.000 0.432 119 R N 0.328 120.821 120.500 -0.012 0.000 2.073 119 R HA -0.191 4.148 4.340 -0.001 0.000 0.234 119 R C 2.336 178.601 176.300 -0.059 0.000 1.134 119 R CA 1.718 57.801 56.100 -0.029 0.000 0.952 119 R CB -0.197 30.089 30.300 -0.023 0.000 0.850 119 R HN 0.274 nan 8.270 nan 0.000 0.433 120 M N 0.515 120.079 119.600 -0.060 0.000 2.159 120 M HA -0.175 4.304 4.480 -0.001 0.000 0.263 120 M C 2.237 178.449 176.300 -0.147 0.000 1.063 120 M CA 1.535 56.777 55.300 -0.096 0.000 1.110 120 M CB -0.183 32.379 32.600 -0.065 0.000 1.374 120 M HN 0.186 nan 8.290 nan 0.000 0.411 121 L N -0.540 120.630 121.223 -0.088 0.000 2.046 121 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 121 L C 2.616 179.433 176.870 -0.088 0.000 1.077 121 L CA 1.358 56.177 54.840 -0.035 0.000 0.747 121 L CB -0.631 41.427 42.059 -0.002 0.000 0.896 121 L HN 0.329 nan 8.230 nan 0.000 0.432 122 Q N -0.004 119.758 119.800 -0.063 0.000 2.124 122 Q HA -0.241 4.099 4.340 -0.001 0.000 0.202 122 Q C 2.107 178.026 176.000 -0.135 0.000 0.977 122 Q CA 1.476 57.247 55.803 -0.054 0.000 0.850 122 Q CB 0.062 28.781 28.738 -0.032 0.000 0.901 122 Q HN 0.471 nan 8.270 nan 0.000 0.429 123 Q N -0.152 119.535 119.800 -0.188 0.000 2.472 123 Q HA -0.017 4.323 4.340 -0.001 0.000 0.208 123 Q C -0.386 175.376 176.000 -0.396 0.000 0.958 123 Q CA 0.458 56.125 55.803 -0.227 0.000 0.932 123 Q CB 0.359 28.987 28.738 -0.184 0.000 1.007 123 Q HN 0.217 nan 8.270 nan 0.000 0.508 124 K N -0.021 119.975 120.400 -0.674 0.000 3.192 124 K HA -0.197 4.122 4.320 -0.001 0.000 0.278 124 K C -0.701 175.128 176.600 -1.285 0.000 1.164 124 K CA 0.515 55.966 56.287 -1.394 0.000 0.816 124 K CB -1.373 30.600 32.500 -0.879 0.000 1.256 124 K HN 0.222 nan 8.250 nan 0.000 0.497 125 R N 0.310 120.356 120.500 -0.757 0.000 3.436 125 R HA 0.121 4.461 4.340 -0.001 0.000 0.247 125 R C 0.742 176.916 176.300 -0.210 0.000 1.434 125 R CA -0.367 55.495 56.100 -0.398 0.000 1.543 125 R CB -0.189 29.980 30.300 -0.219 0.000 1.289 125 R HN 0.270 nan 8.270 nan 0.000 0.664 126 W N 0.715 122.018 121.300 0.005 0.000 2.317 126 W HA -0.218 4.442 4.660 0.001 0.000 0.318 126 W C 1.231 177.764 176.519 0.024 0.000 1.227 126 W CA 0.596 57.953 57.345 0.020 0.000 1.269 126 W CB -0.053 29.427 29.460 0.034 0.000 1.155 126 W HN 0.373 nan 8.180 nan 0.000 0.484 127 D N 0.089 120.627 120.400 0.231 0.000 2.117 127 D HA -0.152 4.487 4.640 -0.001 0.000 0.198 127 D C 1.798 178.151 176.300 0.089 0.000 0.982 127 D CA 1.509 55.593 54.000 0.140 0.000 0.828 127 D CB -0.580 40.278 40.800 0.096 0.000 0.967 127 D HN 0.292 nan 8.370 nan 0.000 0.464 128 E N 0.410 120.641 120.200 0.051 0.000 2.106 128 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 128 E C 2.098 178.719 176.600 0.034 0.000 0.984 128 E CA 0.886 57.300 56.400 0.023 0.000 0.806 128 E CB -0.058 29.634 29.700 -0.013 0.000 0.750 128 E HN 0.209 nan 8.360 nan 0.000 0.458 129 A N 1.616 124.466 122.820 0.051 0.000 1.908 129 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 129 A C 2.416 180.049 177.584 0.082 0.000 1.181 129 A CA 1.784 53.851 52.037 0.050 0.000 0.627 129 A CB -0.719 18.321 19.000 0.067 0.000 0.818 129 A HN 0.302 nan 8.150 nan 0.000 0.445 130 A N -0.684 122.209 122.820 0.122 0.000 1.908 130 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 130 A C 2.238 179.869 177.584 0.079 0.000 1.181 130 A CA 1.886 54.005 52.037 0.136 0.000 0.627 130 A CB -0.946 18.143 19.000 0.149 0.000 0.818 130 A HN 0.417 nan 8.150 nan 0.000 0.445 131 V N 1.016 120.957 119.914 0.044 0.000 2.427 131 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 131 V C 2.467 178.559 176.094 -0.003 0.000 1.051 131 V CA 2.044 64.343 62.300 -0.002 0.000 1.048 131 V CB -0.896 30.926 31.823 -0.002 0.000 0.666 131 V HN 0.741 nan 8.190 nan 0.000 0.456 132 N N 0.198 118.917 118.700 0.032 0.000 2.142 132 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 132 N C 1.915 177.492 175.510 0.113 0.000 1.023 132 N CA 1.282 54.360 53.050 0.047 0.000 0.852 132 N CB -0.040 38.474 38.487 0.046 0.000 0.998 132 N HN 0.416 nan 8.380 nan 0.000 0.424 133 L N 0.897 122.225 121.223 0.174 0.000 2.127 133 L HA -0.127 4.213 4.340 -0.001 0.000 0.211 133 L C 2.440 179.523 176.870 0.355 0.000 1.089 133 L CA 1.210 56.269 54.840 0.365 0.000 0.757 133 L CB -0.346 41.955 42.059 0.402 0.000 0.899 133 L HN 0.181 nan 8.230 nan 0.000 0.434 134 A N -0.641 122.213 122.820 0.056 0.000 2.168 134 A HA -0.099 4.220 4.320 -0.001 0.000 0.215 134 A C 1.300 178.747 177.584 -0.227 0.000 1.152 134 A CA 0.692 52.531 52.037 -0.331 0.000 0.716 134 A CB -0.275 18.269 19.000 -0.760 0.000 0.794 134 A HN 0.264 nan 8.150 nan 0.000 0.465 135 K N 1.802 122.181 120.400 -0.035 0.000 2.502 135 K HA 0.229 4.549 4.320 -0.001 0.000 0.244 135 K C -0.601 176.039 176.600 0.067 0.000 1.249 135 K CA 0.179 56.460 56.287 -0.011 0.000 1.193 135 K CB -0.130 32.358 32.500 -0.019 0.000 1.674 135 K HN 0.508 nan 8.250 nan 0.000 0.302 136 S N -1.256 114.543 115.700 0.166 0.000 2.570 136 S HA 0.294 4.764 4.470 -0.001 0.000 0.270 136 S C 0.562 175.322 174.600 0.267 0.000 1.149 136 S CA -1.173 57.162 58.200 0.224 0.000 0.837 136 S CB 2.053 65.550 63.200 0.494 0.000 1.124 136 S HN 0.454 nan 8.310 nan 0.000 0.465 137 R N -0.185 120.447 120.500 0.220 0.000 2.091 137 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 137 R C 1.870 178.356 176.300 0.310 0.000 1.136 137 R CA 2.128 58.356 56.100 0.212 0.000 0.959 137 R CB -0.476 29.925 30.300 0.169 0.000 0.856 137 R HN 0.802 nan 8.270 nan 0.000 0.437 138 W N 0.671 122.105 121.300 0.223 0.000 2.317 138 W HA -0.324 4.336 4.660 0.000 0.000 0.318 138 W C 1.888 178.528 176.519 0.202 0.000 1.227 138 W CA 1.999 59.482 57.345 0.230 0.000 1.269 138 W CB -1.064 28.598 29.460 0.336 0.000 1.155 138 W HN 0.208 nan 8.180 nan 0.000 0.484 139 Y N 1.781 122.047 120.300 -0.056 0.000 2.145 139 Y HA -0.278 4.271 4.550 -0.001 0.000 0.286 139 Y C 2.507 178.305 175.900 -0.170 0.000 1.145 139 Y CA 2.682 60.575 58.100 -0.346 0.000 1.148 139 Y CB -0.999 37.371 38.460 -0.150 0.000 0.981 139 Y HN -0.022 nan 8.280 nan 0.000 0.507 140 N N -0.141 118.642 118.700 0.139 0.000 2.104 140 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 140 N C 1.598 177.075 175.510 -0.055 0.000 1.024 140 N CA 1.648 54.733 53.050 0.059 0.000 0.853 140 N CB -0.205 38.351 38.487 0.115 0.000 1.008 140 N HN 0.514 nan 8.380 nan 0.000 0.424 141 Q N -0.203 119.583 119.800 -0.023 0.000 2.187 141 Q HA 0.005 4.344 4.340 -0.001 0.000 0.199 141 Q C 0.686 176.633 176.000 -0.088 0.000 0.957 141 Q CA 0.912 56.699 55.803 -0.028 0.000 0.857 141 Q CB -0.115 28.646 28.738 0.039 0.000 0.929 141 Q HN 0.435 nan 8.270 nan 0.000 0.453 142 T N -1.713 112.738 114.554 -0.172 0.000 3.410 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.328 142 T C -2.303 172.142 174.700 -0.425 0.000 1.567 142 T CA -1.568 60.407 62.100 -0.208 0.000 1.626 142 T CB 1.480 70.298 68.868 -0.084 0.000 0.939 142 T HN -0.097 nan 8.240 nan 0.000 0.656 143 P HA -0.074 nan 4.420 nan 0.000 0.217 143 P C 1.119 178.098 177.300 -0.535 0.000 1.151 143 P CA 0.985 63.611 63.100 -0.790 0.000 0.828 143 P CB 0.174 31.470 31.700 -0.674 0.000 0.788 144 N N -0.474 118.040 118.700 -0.311 0.000 2.142 144 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 144 N C 2.216 177.613 175.510 -0.189 0.000 1.023 144 N CA 0.430 53.352 53.050 -0.212 0.000 0.852 144 N CB -0.235 38.166 38.487 -0.144 0.000 0.998 144 N HN 0.015 nan 8.380 nan 0.000 0.424 145 R N 1.252 121.652 120.500 -0.167 0.000 2.075 145 R HA -0.031 4.308 4.340 -0.001 0.000 0.232 145 R C 2.106 178.349 176.300 -0.095 0.000 1.126 145 R CA 1.273 57.328 56.100 -0.074 0.000 0.963 145 R CB -0.283 30.025 30.300 0.014 0.000 0.858 145 R HN 0.168 nan 8.270 nan 0.000 0.435 146 A N 1.531 124.136 122.820 -0.358 0.000 1.883 146 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 146 A C 2.088 179.538 177.584 -0.223 0.000 1.186 146 A CA 1.652 53.292 52.037 -0.663 0.000 0.624 146 A CB -0.391 17.796 19.000 -1.355 0.000 0.822 146 A HN 0.330 nan 8.150 nan 0.000 0.444 147 K N -0.775 119.520 120.400 -0.175 0.000 2.103 147 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 147 K C 2.339 178.941 176.600 0.002 0.000 1.048 147 K CA 1.470 57.753 56.287 -0.006 0.000 0.930 147 K CB -0.185 32.293 32.500 -0.037 0.000 0.716 147 K HN 0.418 nan 8.250 nan 0.000 0.444 148 R N 0.297 120.759 120.500 -0.063 0.000 2.073 148 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 148 R C 2.317 178.675 176.300 0.096 0.000 1.134 148 R CA 1.272 57.301 56.100 -0.119 0.000 0.952 148 R CB -0.384 29.670 30.300 -0.410 0.000 0.850 148 R HN 0.008 nan 8.270 nan 0.000 0.433 149 V N 1.327 121.367 119.914 0.211 0.000 2.343 149 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 149 V C 2.244 178.513 176.094 0.291 0.000 1.051 149 V CA 1.660 64.137 62.300 0.295 0.000 1.036 149 V CB -0.358 31.757 31.823 0.486 0.000 0.654 149 V HN 0.281 nan 8.190 nan 0.000 0.451 150 I N -0.106 120.683 120.570 0.364 0.000 2.226 150 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 150 I C 2.547 178.816 176.117 0.255 0.000 1.100 150 I CA 1.800 63.342 61.300 0.403 0.000 1.374 150 I CB -0.623 37.564 38.000 0.311 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N 0.108 114.748 114.554 0.143 0.000 2.759 151 T HA -0.183 4.167 4.350 -0.001 0.000 0.269 151 T C 1.877 176.591 174.700 0.024 0.000 1.042 151 T CA 2.043 64.188 62.100 0.075 0.000 1.140 151 T CB -0.323 68.567 68.868 0.036 0.000 0.864 151 T HN 0.402 nan 8.240 nan 0.000 0.455 152 T N 1.291 115.847 114.554 0.003 0.000 2.708 152 T HA -0.004 4.345 4.350 -0.001 0.000 0.266 152 T C 1.595 176.148 174.700 -0.244 0.000 1.037 152 T CA 1.074 63.075 62.100 -0.164 0.000 1.146 152 T CB -0.520 68.231 68.868 -0.194 0.000 0.865 152 T HN 0.398 nan 8.240 nan 0.000 0.435 153 F N 0.899 120.790 119.950 -0.098 0.000 2.234 153 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 153 F C 2.739 178.406 175.800 -0.222 0.000 1.087 153 F CA 0.635 58.542 58.000 -0.155 0.000 1.340 153 F CB -0.089 38.933 39.000 0.038 0.000 1.031 153 F HN -0.042 nan 8.300 nan 0.000 0.500 154 R N 0.252 120.826 120.500 0.123 0.000 2.070 154 R HA -0.172 4.168 4.340 -0.001 0.000 0.233 154 R C 2.276 178.512 176.300 -0.107 0.000 1.137 154 R CA 2.200 58.349 56.100 0.082 0.000 0.945 154 R CB -0.487 29.878 30.300 0.108 0.000 0.845 154 R HN 0.347 nan 8.270 nan 0.000 0.430 155 T N -4.306 110.154 114.554 -0.156 0.000 3.044 155 T HA 0.175 4.524 4.350 -0.001 0.000 0.255 155 T C 1.331 175.835 174.700 -0.327 0.000 1.073 155 T CA 0.620 62.603 62.100 -0.196 0.000 1.125 155 T CB 0.479 69.281 68.868 -0.110 0.000 0.908 155 T HN 0.434 nan 8.240 nan 0.000 0.480 156 G N 1.726 110.270 108.800 -0.427 0.000 2.160 156 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.251 156 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.251 156 G C 0.240 174.887 174.900 -0.421 0.000 1.008 156 G CA 0.831 45.638 45.100 -0.489 0.000 0.724 156 G HN 1.264 nan 8.290 nan 0.000 0.514 157 T N -4.552 109.789 114.554 -0.356 0.000 2.888 157 T HA 0.597 4.946 4.350 -0.001 0.000 0.288 157 T C 0.345 174.866 174.700 -0.299 0.000 1.063 157 T CA -0.551 61.373 62.100 -0.293 0.000 1.010 157 T CB 1.401 70.207 68.868 -0.104 0.000 1.214 157 T HN 0.316 nan 8.240 nan 0.000 0.533 158 W N 0.334 121.635 121.300 0.001 0.000 3.305 158 W HA 0.253 4.913 4.660 -0.000 0.000 0.392 158 W C 0.773 177.352 176.519 0.100 0.000 1.121 158 W CA -0.642 56.742 57.345 0.065 0.000 1.909 158 W CB 0.190 29.666 29.460 0.028 0.000 1.065 158 W HN 0.735 nan 8.180 nan 0.000 0.714 159 D N 0.770 121.297 120.400 0.210 0.000 2.190 159 D HA -0.211 4.428 4.640 -0.001 0.000 0.200 159 D C 2.203 178.569 176.300 0.110 0.000 0.992 159 D CA 1.597 55.678 54.000 0.135 0.000 0.854 159 D CB -0.456 40.381 40.800 0.061 0.000 0.936 159 D HN 0.214 nan 8.370 nan 0.000 0.462 160 A N -0.686 122.196 122.820 0.104 0.000 2.119 160 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 160 A C 1.281 178.742 177.584 -0.204 0.000 1.153 160 A CA 0.805 52.796 52.037 -0.077 0.000 0.692 160 A CB -0.436 18.459 19.000 -0.175 0.000 0.799 160 A HN 0.282 nan 8.150 nan 0.000 0.458 161 Y N -1.282 119.092 120.300 0.123 0.000 2.445 161 Y HA 0.286 4.835 4.550 -0.001 0.000 0.247 161 Y C 0.457 176.383 175.900 0.043 0.000 1.129 161 Y CA -0.415 57.736 58.100 0.085 0.000 1.251 161 Y CB 0.469 39.001 38.460 0.119 0.000 1.176 161 Y HN -0.072 nan 8.280 nan 0.000 0.522 162 K N 1.761 122.277 120.400 0.192 0.000 2.270 162 K HA 0.128 4.447 4.320 -0.001 0.000 0.276 162 K C 0.367 177.001 176.600 0.057 0.000 1.023 162 K CA 0.122 56.476 56.287 0.112 0.000 0.955 162 K CB 0.009 32.577 32.500 0.113 0.000 0.975 162 K HN 0.207 nan 8.250 nan 0.000 0.471 163 N N 0.494 119.217 118.700 0.037 0.000 2.776 163 N HA -0.239 4.500 4.740 -0.001 0.000 0.250 163 N C -0.607 174.908 175.510 0.008 0.000 1.112 163 N CA 0.674 53.735 53.050 0.017 0.000 0.733 163 N CB -1.811 36.684 38.487 0.014 0.000 1.097 163 N HN 0.376 nan 8.380 nan 0.000 0.558 164 L N 0.000 121.233 121.223 0.017 0.000 2.949 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.846 54.840 0.010 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