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 252l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NAVFQAGETG 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 0.000 175.759 176.300 -0.902 0.000 1.140 1 M CA 0.000 54.782 55.300 -0.863 0.000 0.988 1 M CB 0.000 31.762 32.600 -1.396 0.000 1.302 2 N N 2.241 120.505 118.700 -0.727 0.000 2.934 2 N HA 0.473 5.213 4.740 -0.001 0.000 0.253 2 N C -0.096 175.255 175.510 -0.266 0.000 1.466 2 N CA -0.747 52.083 53.050 -0.367 0.000 0.858 2 N CB 0.376 38.814 38.487 -0.081 0.000 1.459 2 N HN 0.607 nan 8.380 nan 0.000 0.532 3 I N -0.137 120.392 120.570 -0.067 0.000 2.145 3 I HA -0.138 4.031 4.170 -0.001 0.000 0.244 3 I C 1.226 177.217 176.117 -0.211 0.000 1.075 3 I CA 1.599 62.814 61.300 -0.143 0.000 1.332 3 I CB -0.592 37.282 38.000 -0.210 0.000 1.033 3 I HN 0.623 nan 8.210 nan 0.000 0.410 4 F N 0.809 120.681 119.950 -0.130 0.000 2.146 4 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 4 F C 2.477 178.322 175.800 0.075 0.000 1.096 4 F CA 1.668 59.638 58.000 -0.049 0.000 1.275 4 F CB -0.712 38.225 39.000 -0.104 0.000 1.008 4 F HN 0.154 nan 8.300 nan 0.000 0.480 5 E N -0.172 120.091 120.200 0.105 0.000 2.150 5 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 5 E C 2.203 178.759 176.600 -0.073 0.000 0.985 5 E CA 1.022 57.422 56.400 -0.001 0.000 0.814 5 E CB -0.294 29.331 29.700 -0.125 0.000 0.752 5 E HN 0.436 nan 8.360 nan 0.000 0.466 6 M N 0.830 120.313 119.600 -0.196 0.000 2.065 6 M HA -0.192 4.287 4.480 -0.001 0.000 0.259 6 M C 2.170 178.397 176.300 -0.123 0.000 1.071 6 M CA 1.618 56.727 55.300 -0.318 0.000 1.109 6 M CB -0.034 32.341 32.600 -0.375 0.000 1.313 6 M HN 0.130 nan 8.290 nan 0.000 0.408 7 L N -0.395 120.783 121.223 -0.075 0.000 2.217 7 L HA -0.162 4.177 4.340 -0.001 0.000 0.211 7 L C 2.521 179.363 176.870 -0.046 0.000 1.107 7 L CA 0.692 55.492 54.840 -0.067 0.000 0.783 7 L CB -0.501 41.453 42.059 -0.176 0.000 0.919 7 L HN 0.324 nan 8.230 nan 0.000 0.442 8 R N 0.799 121.303 120.500 0.007 0.000 2.120 8 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 8 R C 1.924 178.206 176.300 -0.031 0.000 1.123 8 R CA 1.591 57.647 56.100 -0.075 0.000 0.975 8 R CB -0.414 29.902 30.300 0.027 0.000 0.866 8 R HN 0.301 nan 8.270 nan 0.000 0.446 9 I N 0.064 120.653 120.570 0.033 0.000 2.333 9 I HA -0.161 4.008 4.170 -0.001 0.000 0.246 9 I C 1.260 177.435 176.117 0.096 0.000 1.106 9 I CA 1.161 62.509 61.300 0.081 0.000 1.411 9 I CB -0.196 37.910 38.000 0.177 0.000 1.082 9 I HN 0.152 nan 8.210 nan 0.000 0.420 10 D N 0.511 120.993 120.400 0.137 0.000 2.183 10 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 10 D C 2.017 178.372 176.300 0.091 0.000 0.969 10 D CA 1.062 55.148 54.000 0.142 0.000 0.842 10 D CB 0.040 40.964 40.800 0.208 0.000 0.957 10 D HN 0.294 nan 8.370 nan 0.000 0.484 11 E N -0.071 120.159 120.200 0.049 0.000 2.364 11 E HA 0.221 4.570 4.350 -0.001 0.000 0.196 11 E C 1.327 177.936 176.600 0.015 0.000 0.990 11 E CA 0.446 56.883 56.400 0.062 0.000 0.886 11 E CB 0.777 30.509 29.700 0.054 0.000 0.866 11 E HN 0.185 nan 8.360 nan 0.000 0.493 12 G N 1.525 110.304 108.800 -0.035 0.000 2.782 12 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.228 12 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.228 12 G C -0.977 173.874 174.900 -0.082 0.000 1.372 12 G CA -0.135 44.928 45.100 -0.062 0.000 0.862 12 G HN 0.177 nan 8.290 nan 0.000 0.547 13 L N 0.223 121.396 121.223 -0.084 0.000 2.476 13 L HA 0.841 5.181 4.340 -0.001 0.000 0.269 13 L C -0.158 176.676 176.870 -0.061 0.000 0.965 13 L CA -0.682 54.122 54.840 -0.060 0.000 0.845 13 L CB 1.605 43.630 42.059 -0.057 0.000 1.259 13 L HN 0.831 nan 8.230 nan 0.000 0.403 14 R N 5.868 126.363 120.500 -0.009 0.000 2.575 14 R HA 0.489 4.829 4.340 -0.001 0.000 0.293 14 R C -0.329 176.039 176.300 0.114 0.000 0.983 14 R CA -0.725 55.371 56.100 -0.006 0.000 0.887 14 R CB 1.822 32.003 30.300 -0.199 0.000 1.184 14 R HN 0.713 nan 8.270 nan 0.000 0.445 15 L N 0.712 121.983 121.223 0.080 0.000 2.607 15 L HA 0.278 4.618 4.340 -0.001 0.000 0.228 15 L C 0.534 177.464 176.870 0.099 0.000 1.123 15 L CA 0.411 55.302 54.840 0.085 0.000 0.890 15 L CB 0.058 42.146 42.059 0.047 0.000 1.103 15 L HN 0.307 nan 8.230 nan 0.000 0.468 16 K N 0.957 121.440 120.400 0.137 0.000 2.371 16 K HA 0.471 4.791 4.320 -0.001 0.000 0.251 16 K C -0.365 176.367 176.600 0.219 0.000 0.934 16 K CA -0.902 55.464 56.287 0.132 0.000 0.798 16 K CB 2.903 35.463 32.500 0.101 0.000 1.204 16 K HN -0.120 nan 8.250 nan 0.000 0.427 17 I N 3.663 124.325 120.570 0.153 0.000 2.993 17 I HA -0.171 3.998 4.170 -0.001 0.000 0.301 17 I C 0.053 176.341 176.117 0.286 0.000 1.229 17 I CA 0.782 62.173 61.300 0.151 0.000 1.435 17 I CB -0.167 37.859 38.000 0.044 0.000 1.328 17 I HN 0.539 nan 8.210 nan 0.000 0.584 18 Y N 2.984 123.398 120.300 0.190 0.000 2.689 18 Y HA 0.588 5.138 4.550 -0.001 0.000 0.333 18 Y C -1.457 174.544 175.900 0.169 0.000 1.208 18 Y CA -1.621 56.578 58.100 0.164 0.000 1.055 18 Y CB 0.893 39.410 38.460 0.094 0.000 1.304 18 Y HN 0.258 nan 8.280 nan 0.000 0.455 19 K N 2.451 122.971 120.400 0.200 0.000 2.183 19 K HA 0.227 4.546 4.320 -0.001 0.000 0.274 19 K C -0.842 175.834 176.600 0.126 0.000 1.009 19 K CA -0.756 55.525 56.287 -0.011 0.000 0.888 19 K CB 1.230 33.674 32.500 -0.095 0.000 1.078 19 K HN 0.839 nan 8.250 nan 0.000 0.459 20 D N 0.715 121.119 120.400 0.007 0.000 2.356 20 D HA -0.095 4.545 4.640 -0.001 0.000 0.258 20 D C 1.184 177.492 176.300 0.014 0.000 1.279 20 D CA -0.129 53.935 54.000 0.106 0.000 1.016 20 D CB -0.071 40.782 40.800 0.087 0.000 1.107 20 D HN 0.571 nan 8.370 nan 0.000 0.544 21 T N -3.330 111.237 114.554 0.022 0.000 2.946 21 T HA -0.145 4.205 4.350 -0.001 0.000 0.271 21 T C 1.041 175.673 174.700 -0.114 0.000 1.104 21 T CA 0.977 63.062 62.100 -0.024 0.000 1.114 21 T CB -0.218 68.656 68.868 0.010 0.000 0.867 21 T HN 0.392 nan 8.240 nan 0.000 0.513 22 E N 0.776 120.836 120.200 -0.234 0.000 2.474 22 E HA 0.261 4.610 4.350 -0.001 0.000 0.195 22 E C 1.462 177.655 176.600 -0.678 0.000 1.039 22 E CA 0.503 56.618 56.400 -0.474 0.000 0.881 22 E CB 0.287 29.567 29.700 -0.700 0.000 0.970 22 E HN 0.716 nan 8.360 nan 0.000 0.486 23 G N 1.582 110.109 108.800 -0.454 0.000 2.171 23 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.238 23 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.238 23 G C -0.489 174.184 174.900 -0.378 0.000 1.039 23 G CA -0.107 44.773 45.100 -0.368 0.000 0.759 23 G HN 0.074 nan 8.290 nan 0.000 0.501 24 Y N -0.694 119.474 120.300 -0.220 0.000 2.387 24 Y HA 0.622 5.171 4.550 -0.001 0.000 0.336 24 Y C 0.634 176.336 175.900 -0.331 0.000 1.067 24 Y CA -2.486 55.453 58.100 -0.269 0.000 1.114 24 Y CB 0.665 39.041 38.460 -0.140 0.000 1.208 24 Y HN 0.183 nan 8.280 nan 0.000 0.458 25 Y N 1.576 121.930 120.300 0.091 0.000 2.544 25 Y HA 0.289 4.838 4.550 -0.001 0.000 0.330 25 Y C 0.691 176.503 175.900 -0.146 0.000 1.136 25 Y CA 0.233 58.300 58.100 -0.055 0.000 1.417 25 Y CB 0.139 38.580 38.460 -0.033 0.000 1.229 25 Y HN 0.489 nan 8.280 nan 0.000 0.532 26 T N 4.335 118.778 114.554 -0.185 0.000 2.816 26 T HA 0.732 5.082 4.350 -0.001 0.000 0.299 26 T C -1.193 173.237 174.700 -0.451 0.000 1.230 26 T CA -0.748 61.144 62.100 -0.346 0.000 1.007 26 T CB 2.174 70.690 68.868 -0.587 0.000 1.289 26 T HN 0.535 nan 8.240 nan 0.000 0.508 27 I N -0.880 119.617 120.570 -0.122 0.000 3.099 27 I HA 0.528 4.698 4.170 -0.001 0.000 0.308 27 I C 0.491 176.774 176.117 0.277 0.000 1.405 27 I CA 0.339 61.726 61.300 0.146 0.000 0.953 27 I CB 1.445 39.521 38.000 0.127 0.000 1.324 27 I HN 0.959 nan 8.210 nan 0.000 0.495 28 G N 3.816 112.772 108.800 0.260 0.000 2.556 28 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.283 28 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.283 28 G C -0.205 174.792 174.900 0.161 0.000 1.177 28 G CA 0.395 45.597 45.100 0.170 0.000 0.978 28 G HN 0.787 nan 8.290 nan 0.000 0.554 29 I N 2.268 122.888 120.570 0.084 0.000 2.417 29 I HA 0.499 4.668 4.170 -0.001 0.000 0.283 29 I C 1.337 177.552 176.117 0.164 0.000 1.121 29 I CA 0.637 61.902 61.300 -0.059 0.000 1.211 29 I CB 0.318 37.936 38.000 -0.637 0.000 1.492 29 I HN 1.863 nan 8.210 nan 0.000 0.522 30 G N 2.925 111.895 108.800 0.283 0.000 2.143 30 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.248 30 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.248 30 G C 0.171 175.224 174.900 0.254 0.000 0.991 30 G CA -0.010 45.299 45.100 0.349 0.000 0.689 30 G HN 0.754 nan 8.290 nan 0.000 0.522 31 H N 0.503 119.662 119.070 0.148 0.000 2.969 31 H HA 0.495 5.050 4.556 -0.001 0.000 0.269 31 H C 0.949 176.275 175.328 -0.002 0.000 1.223 31 H CA -0.841 55.246 56.048 0.065 0.000 1.400 31 H CB 0.175 29.997 29.762 0.100 0.000 1.500 31 H HN 0.235 nan 8.280 nan 0.000 0.486 32 L N 6.909 127.896 121.223 -0.392 0.000 2.534 32 L HA -0.048 4.291 4.340 -0.001 0.000 0.271 32 L C 0.121 176.811 176.870 -0.301 0.000 1.178 32 L CA 0.547 55.226 54.840 -0.268 0.000 0.907 32 L CB 0.237 42.159 42.059 -0.227 0.000 1.164 32 L HN 0.921 nan 8.230 nan 0.000 0.482 33 L N 4.090 125.252 121.223 -0.101 0.000 2.221 33 L HA 0.131 4.470 4.340 -0.001 0.000 0.202 33 L C 0.944 177.791 176.870 -0.038 0.000 1.074 33 L CA 0.547 55.373 54.840 -0.022 0.000 0.795 33 L CB 0.115 42.210 42.059 0.061 0.000 0.960 33 L HN 0.724 nan 8.230 nan 0.000 0.458 34 T N -2.007 112.533 114.554 -0.023 0.000 2.830 34 T HA 0.211 4.561 4.350 -0.001 0.000 0.322 34 T C -0.441 174.168 174.700 -0.152 0.000 1.501 34 T CA -0.638 61.424 62.100 -0.062 0.000 1.036 34 T CB 1.581 70.455 68.868 0.009 0.000 1.379 34 T HN -0.039 nan 8.240 nan 0.000 0.493 35 K N 0.926 121.150 120.400 -0.292 0.000 2.367 35 K HA 0.200 4.519 4.320 -0.001 0.000 0.194 35 K C 0.820 177.294 176.600 -0.210 0.000 1.027 35 K CA -0.057 55.880 56.287 -0.584 0.000 1.075 35 K CB 0.431 32.471 32.500 -0.767 0.000 0.845 35 K HN 0.500 nan 8.250 nan 0.000 0.529 36 S N 2.109 117.781 115.700 -0.047 0.000 2.565 36 S HA 0.141 4.611 4.470 -0.001 0.000 0.276 36 S C -1.737 172.958 174.600 0.158 0.000 1.326 36 S CA -1.366 56.862 58.200 0.046 0.000 1.045 36 S CB 0.836 64.061 63.200 0.042 0.000 0.918 36 S HN -0.044 nan 8.310 nan 0.000 0.505 37 P HA 0.065 nan 4.420 nan 0.000 0.239 37 P C 0.031 177.504 177.300 0.288 0.000 1.184 37 P CA 0.214 63.420 63.100 0.177 0.000 0.760 37 P CB -0.124 31.638 31.700 0.102 0.000 0.884 38 S N 0.367 116.213 115.700 0.243 0.000 2.422 38 S HA 0.229 4.698 4.470 -0.001 0.000 0.298 38 S C 1.123 175.730 174.600 0.012 0.000 1.118 38 S CA -0.739 57.544 58.200 0.138 0.000 1.083 38 S CB -0.080 63.154 63.200 0.056 0.000 0.971 38 S HN -0.045 nan 8.310 nan 0.000 0.478 39 L N 5.193 126.349 121.223 -0.111 0.000 2.042 39 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 39 L C 1.861 178.559 176.870 -0.286 0.000 1.076 39 L CA 1.504 56.069 54.840 -0.459 0.000 0.749 39 L CB -0.467 41.446 42.059 -0.243 0.000 0.893 39 L HN 0.706 nan 8.230 nan 0.000 0.432 40 N N 0.263 118.883 118.700 -0.133 0.000 2.104 40 N HA -0.179 4.561 4.740 -0.001 0.000 0.190 40 N C 1.785 177.247 175.510 -0.080 0.000 1.024 40 N CA 1.545 54.543 53.050 -0.088 0.000 0.853 40 N CB -0.227 38.233 38.487 -0.045 0.000 1.008 40 N HN 0.395 nan 8.380 nan 0.000 0.424 41 A N 1.057 123.840 122.820 -0.061 0.000 1.972 41 A HA 0.032 4.351 4.320 -0.001 0.000 0.219 41 A C 2.379 179.929 177.584 -0.057 0.000 1.169 41 A CA 1.804 53.819 52.037 -0.037 0.000 0.635 41 A CB -0.552 18.448 19.000 0.000 0.000 0.810 41 A HN 0.348 nan 8.150 nan 0.000 0.446 42 A N -0.129 122.613 122.820 -0.130 0.000 1.897 42 A HA -0.067 4.252 4.320 -0.001 0.000 0.215 42 A C 2.066 179.578 177.584 -0.120 0.000 1.181 42 A CA 1.542 53.490 52.037 -0.148 0.000 0.620 42 A CB -0.345 18.431 19.000 -0.374 0.000 0.821 42 A HN 0.519 nan 8.150 nan 0.000 0.443 43 K N 0.031 120.346 120.400 -0.141 0.000 2.147 43 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 43 K C 2.374 178.945 176.600 -0.048 0.000 1.049 43 K CA 1.367 57.603 56.287 -0.086 0.000 0.936 43 K CB -0.163 32.287 32.500 -0.083 0.000 0.722 43 K HN 0.504 nan 8.250 nan 0.000 0.446 44 S N 1.112 116.785 115.700 -0.045 0.000 2.357 44 S HA -0.134 4.335 4.470 -0.001 0.000 0.221 44 S C 1.871 176.463 174.600 -0.013 0.000 1.031 44 S CA 0.948 59.133 58.200 -0.025 0.000 0.982 44 S CB -0.063 63.123 63.200 -0.023 0.000 0.853 44 S HN 0.147 nan 8.310 nan 0.000 0.458 45 E N 1.059 121.252 120.200 -0.011 0.000 2.085 45 E HA -0.120 4.229 4.350 -0.001 0.000 0.194 45 E C 2.078 178.692 176.600 0.024 0.000 0.994 45 E CA 1.051 57.457 56.400 0.010 0.000 0.801 45 E CB -0.738 28.971 29.700 0.014 0.000 0.743 45 E HN 0.505 nan 8.360 nan 0.000 0.453 46 L N 1.881 123.112 121.223 0.014 0.000 2.017 46 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 46 L C 1.572 178.444 176.870 0.003 0.000 1.073 46 L CA 1.960 56.810 54.840 0.016 0.000 0.745 46 L CB -0.585 41.476 42.059 0.003 0.000 0.894 46 L HN -0.065 nan 8.230 nan 0.000 0.432 47 D N -0.326 120.071 120.400 -0.004 0.000 2.117 47 D HA -0.237 4.402 4.640 -0.001 0.000 0.197 47 D C 2.118 178.417 176.300 -0.002 0.000 0.987 47 D CA 1.595 55.592 54.000 -0.005 0.000 0.829 47 D CB -0.103 40.692 40.800 -0.008 0.000 0.961 47 D HN 0.463 nan 8.370 nan 0.000 0.460 48 K N 0.857 121.258 120.400 0.001 0.000 2.097 48 K HA -0.065 4.254 4.320 -0.001 0.000 0.206 48 K C 1.932 178.536 176.600 0.007 0.000 1.049 48 K CA 1.407 57.696 56.287 0.004 0.000 0.933 48 K CB -0.030 32.474 32.500 0.007 0.000 0.717 48 K HN 0.017 nan 8.250 nan 0.000 0.442 49 A N 0.852 123.678 122.820 0.011 0.000 1.968 49 A HA -0.017 4.302 4.320 -0.001 0.000 0.217 49 A C 1.948 179.521 177.584 -0.019 0.000 1.169 49 A CA 0.923 52.961 52.037 0.003 0.000 0.638 49 A CB -0.245 18.759 19.000 0.005 0.000 0.812 49 A HN 0.309 nan 8.150 nan 0.000 0.446 50 I N -1.351 119.209 120.570 -0.017 0.000 2.584 50 I HA 0.096 4.266 4.170 -0.001 0.000 0.255 50 I C 1.921 178.033 176.117 -0.008 0.000 1.145 50 I CA 1.356 62.646 61.300 -0.016 0.000 1.462 50 I CB -1.473 36.519 38.000 -0.013 0.000 1.102 50 I HN 0.520 nan 8.210 nan 0.000 0.433 51 G N 2.263 111.060 108.800 -0.005 0.000 2.141 51 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.231 51 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.231 51 G C 0.439 175.338 174.900 -0.003 0.000 0.984 51 G CA 0.421 45.520 45.100 -0.003 0.000 0.660 51 G HN 0.594 nan 8.290 nan 0.000 0.525 52 R N -1.761 118.737 120.500 -0.003 0.000 2.747 52 R HA 0.474 4.813 4.340 -0.001 0.000 0.272 52 R C -1.136 175.161 176.300 -0.004 0.000 1.032 52 R CA -0.812 55.286 56.100 -0.003 0.000 0.896 52 R CB 0.083 30.381 30.300 -0.002 0.000 1.253 52 R HN 0.019 nan 8.270 nan 0.000 0.461 53 N N 0.734 119.431 118.700 -0.004 0.000 2.421 53 N HA 0.013 4.753 4.740 -0.001 0.000 0.260 53 N C 0.887 176.394 175.510 -0.004 0.000 1.173 53 N CA 0.377 53.424 53.050 -0.005 0.000 0.960 53 N CB 1.224 39.708 38.487 -0.005 0.000 1.273 53 N HN 0.657 nan 8.380 nan 0.000 0.497 54 T N 0.556 115.107 114.554 -0.005 0.000 2.894 54 T HA -0.044 4.305 4.350 -0.001 0.000 0.258 54 T C 1.086 175.784 174.700 -0.003 0.000 1.043 54 T CA 0.657 62.756 62.100 -0.003 0.000 1.141 54 T CB -0.110 68.757 68.868 -0.001 0.000 0.873 54 T HN 0.540 nan 8.240 nan 0.000 0.449 55 N N 0.564 119.259 118.700 -0.008 0.000 2.829 55 N HA -0.144 4.595 4.740 -0.001 0.000 0.250 55 N C 0.910 176.415 175.510 -0.008 0.000 1.090 55 N CA 1.602 54.647 53.050 -0.009 0.000 0.781 55 N CB -1.573 36.911 38.487 -0.004 0.000 1.124 55 N HN 1.294 nan 8.380 nan 0.000 0.559 56 G N -2.798 105.996 108.800 -0.010 0.000 2.157 56 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.248 56 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.248 56 G C -0.115 174.797 174.900 0.020 0.000 0.979 56 G CA 0.429 45.526 45.100 -0.005 0.000 0.650 56 G HN 0.933 nan 8.290 nan 0.000 0.529 57 V N 1.600 121.526 119.914 0.020 0.000 2.735 57 V HA 0.831 4.951 4.120 -0.001 0.000 0.310 57 V C 0.480 176.589 176.094 0.026 0.000 1.061 57 V CA -0.437 61.881 62.300 0.030 0.000 0.913 57 V CB 1.974 33.812 31.823 0.025 0.000 1.005 57 V HN 0.743 nan 8.190 nan 0.000 0.428 58 I N 0.193 120.782 120.570 0.033 0.000 3.239 58 I HA 0.878 5.047 4.170 -0.001 0.000 0.314 58 I C 0.207 176.339 176.117 0.025 0.000 1.126 58 I CA -0.679 60.636 61.300 0.025 0.000 0.973 58 I CB 2.441 40.456 38.000 0.025 0.000 1.252 58 I HN 0.668 nan 8.210 nan 0.000 0.463 59 T N -1.435 113.130 114.554 0.019 0.000 2.881 59 T HA 0.310 4.659 4.350 -0.001 0.000 0.278 59 T C 0.780 175.493 174.700 0.022 0.000 0.982 59 T CA -0.575 61.535 62.100 0.018 0.000 0.989 59 T CB 1.648 70.523 68.868 0.013 0.000 1.058 59 T HN 0.796 nan 8.240 nan 0.000 0.529 60 K N 0.064 120.476 120.400 0.020 0.000 2.057 60 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 60 K C 1.546 178.165 176.600 0.031 0.000 1.049 60 K CA 1.809 58.110 56.287 0.024 0.000 0.931 60 K CB -0.472 32.038 32.500 0.017 0.000 0.714 60 K HN 0.632 nan 8.250 nan 0.000 0.440 61 D N 0.805 121.219 120.400 0.024 0.000 2.104 61 D HA -0.153 4.487 4.640 -0.001 0.000 0.194 61 D C 1.798 178.117 176.300 0.032 0.000 0.994 61 D CA 1.272 55.287 54.000 0.025 0.000 0.830 61 D CB -0.019 40.790 40.800 0.014 0.000 0.959 61 D HN 0.319 nan 8.370 nan 0.000 0.452 62 E N 0.084 120.299 120.200 0.025 0.000 2.051 62 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 62 E C 2.089 178.707 176.600 0.031 0.000 0.991 62 E CA 1.026 57.438 56.400 0.020 0.000 0.799 62 E CB -0.089 29.617 29.700 0.010 0.000 0.748 62 E HN 0.219 nan 8.360 nan 0.000 0.449 63 A N 1.261 124.108 122.820 0.044 0.000 1.908 63 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 63 A C 1.921 179.581 177.584 0.127 0.000 1.181 63 A CA 1.701 53.777 52.037 0.065 0.000 0.627 63 A CB -0.458 18.576 19.000 0.058 0.000 0.818 63 A HN 0.180 nan 8.150 nan 0.000 0.445 64 E N -0.822 119.458 120.200 0.133 0.000 2.150 64 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 64 E C 2.045 178.764 176.600 0.198 0.000 0.985 64 E CA 1.210 57.738 56.400 0.213 0.000 0.814 64 E CB -0.054 29.731 29.700 0.141 0.000 0.752 64 E HN 0.681 nan 8.360 nan 0.000 0.466 65 K N 0.953 121.421 120.400 0.114 0.000 2.025 65 K HA -0.120 4.200 4.320 -0.001 0.000 0.207 65 K C 2.007 178.672 176.600 0.108 0.000 1.049 65 K CA 0.843 57.181 56.287 0.085 0.000 0.933 65 K CB -0.011 32.513 32.500 0.040 0.000 0.714 65 K HN 0.046 nan 8.250 nan 0.000 0.438 66 L N 0.225 121.499 121.223 0.085 0.000 2.042 66 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 66 L C 2.431 179.456 176.870 0.258 0.000 1.076 66 L CA 1.023 55.893 54.840 0.050 0.000 0.749 66 L CB -0.531 41.433 42.059 -0.158 0.000 0.893 66 L HN 0.229 nan 8.230 nan 0.000 0.432 67 F N 1.359 121.401 119.950 0.153 0.000 2.134 67 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 67 F C 2.424 178.407 175.800 0.305 0.000 1.097 67 F CA 1.419 59.578 58.000 0.266 0.000 1.264 67 F CB -0.539 38.605 39.000 0.239 0.000 1.001 67 F HN 0.113 nan 8.300 nan 0.000 0.479 68 N N 0.445 119.291 118.700 0.244 0.000 2.166 68 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 68 N C 1.856 177.450 175.510 0.139 0.000 1.019 68 N CA 1.349 54.501 53.050 0.170 0.000 0.856 68 N CB -0.471 38.077 38.487 0.101 0.000 0.993 68 N HN 0.505 nan 8.380 nan 0.000 0.426 69 Q N 0.281 120.165 119.800 0.140 0.000 2.119 69 Q HA -0.100 4.240 4.340 -0.001 0.000 0.201 69 Q C 1.031 177.109 176.000 0.131 0.000 0.972 69 Q CA 1.069 56.939 55.803 0.111 0.000 0.847 69 Q CB 0.053 28.846 28.738 0.091 0.000 0.903 69 Q HN 0.305 nan 8.270 nan 0.000 0.433 70 D N -0.342 120.186 120.400 0.213 0.000 2.144 70 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 70 D C 1.882 178.341 176.300 0.265 0.000 0.978 70 D CA 0.815 54.967 54.000 0.254 0.000 0.833 70 D CB 0.005 41.072 40.800 0.446 0.000 0.961 70 D HN 0.040 nan 8.370 nan 0.000 0.470 71 V N 0.954 120.962 119.914 0.157 0.000 2.453 71 V HA -0.180 3.939 4.120 -0.001 0.000 0.247 71 V C 2.060 178.135 176.094 -0.032 0.000 1.048 71 V CA 1.475 63.746 62.300 -0.048 0.000 1.049 71 V CB -0.321 31.127 31.823 -0.625 0.000 0.672 71 V HN 0.077 nan 8.190 nan 0.000 0.457 72 D N 0.611 121.017 120.400 0.011 0.000 2.097 72 D HA -0.151 4.489 4.640 -0.001 0.000 0.195 72 D C 2.172 178.479 176.300 0.012 0.000 0.989 72 D CA 1.667 55.679 54.000 0.020 0.000 0.827 72 D CB -0.130 40.698 40.800 0.047 0.000 0.966 72 D HN 0.347 nan 8.370 nan 0.000 0.456 73 A N 0.591 123.429 122.820 0.029 0.000 1.908 73 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 73 A C 2.393 179.971 177.584 -0.009 0.000 1.181 73 A CA 2.552 54.595 52.037 0.009 0.000 0.627 73 A CB -1.064 17.942 19.000 0.011 0.000 0.818 73 A HN 0.319 nan 8.150 nan 0.000 0.445 74 A N -0.624 122.206 122.820 0.017 0.000 1.877 74 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 74 A C 2.248 179.804 177.584 -0.047 0.000 1.186 74 A CA 1.856 53.900 52.037 0.013 0.000 0.620 74 A CB -1.040 18.034 19.000 0.124 0.000 0.822 74 A HN 0.417 nan 8.150 nan 0.000 0.443 75 V N 0.505 120.381 119.914 -0.063 0.000 2.332 75 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 75 V C 2.676 178.673 176.094 -0.162 0.000 1.055 75 V CA 2.201 64.418 62.300 -0.139 0.000 1.038 75 V CB -0.832 30.935 31.823 -0.092 0.000 0.651 75 V HN 0.512 nan 8.190 nan 0.000 0.450 76 R N 0.204 120.649 120.500 -0.092 0.000 2.115 76 R HA -0.064 4.276 4.340 -0.001 0.000 0.230 76 R C 2.433 178.684 176.300 -0.083 0.000 1.111 76 R CA 1.351 57.403 56.100 -0.080 0.000 0.976 76 R CB -0.842 29.432 30.300 -0.043 0.000 0.870 76 R HN 0.587 nan 8.270 nan 0.000 0.445 77 G N 1.544 110.299 108.800 -0.075 0.000 2.408 77 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 77 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 77 G C 1.539 176.386 174.900 -0.089 0.000 1.150 77 G CA 0.282 45.342 45.100 -0.067 0.000 0.776 77 G HN 0.142 nan 8.290 nan 0.000 0.542 78 I N 0.487 120.974 120.570 -0.138 0.000 2.163 78 I HA -0.162 4.007 4.170 -0.001 0.000 0.243 78 I C 2.626 178.629 176.117 -0.190 0.000 1.085 78 I CA 0.854 62.041 61.300 -0.187 0.000 1.347 78 I CB -0.178 37.612 38.000 -0.351 0.000 1.044 78 I HN 0.118 nan 8.210 nan 0.000 0.408 79 L N -0.059 121.032 121.223 -0.219 0.000 2.265 79 L HA -0.161 4.178 4.340 -0.001 0.000 0.215 79 L C 2.325 179.151 176.870 -0.073 0.000 1.117 79 L CA 1.202 55.953 54.840 -0.148 0.000 0.782 79 L CB -0.467 41.512 42.059 -0.133 0.000 0.914 79 L HN 0.200 nan 8.230 nan 0.000 0.441 80 R N -0.984 119.476 120.500 -0.067 0.000 2.334 80 R HA 0.084 4.424 4.340 -0.001 0.000 0.212 80 R C 0.632 176.914 176.300 -0.030 0.000 0.897 80 R CA -0.216 55.860 56.100 -0.040 0.000 1.056 80 R CB 0.112 30.391 30.300 -0.035 0.000 1.046 80 R HN 0.201 nan 8.270 nan 0.000 0.513 81 N N 0.851 119.530 118.700 -0.035 0.000 2.444 81 N HA 0.067 4.807 4.740 -0.001 0.000 0.271 81 N C 0.451 175.957 175.510 -0.007 0.000 1.069 81 N CA 0.101 53.139 53.050 -0.019 0.000 0.965 81 N CB 1.688 40.163 38.487 -0.020 0.000 1.092 81 N HN 0.061 nan 8.380 nan 0.000 0.476 82 A N 4.505 127.325 122.820 -0.000 0.000 2.067 82 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 82 A C 1.683 179.276 177.584 0.014 0.000 1.158 82 A CA 1.145 53.187 52.037 0.007 0.000 0.661 82 A CB -0.048 18.955 19.000 0.005 0.000 0.801 82 A HN 0.832 nan 8.150 nan 0.000 0.452 83 K N -0.593 119.816 120.400 0.015 0.000 2.284 83 K HA 0.275 4.594 4.320 -0.001 0.000 0.198 83 K C 1.481 178.102 176.600 0.034 0.000 1.048 83 K CA 0.430 56.731 56.287 0.023 0.000 0.987 83 K CB -0.142 32.372 32.500 0.022 0.000 0.800 83 K HN 0.396 nan 8.250 nan 0.000 0.486 84 L N 1.443 122.684 121.223 0.031 0.000 2.127 84 L HA 0.031 4.371 4.340 -0.001 0.000 0.203 84 L C 2.624 179.546 176.870 0.086 0.000 1.080 84 L CA 0.721 55.591 54.840 0.050 0.000 0.768 84 L CB -0.321 41.749 42.059 0.018 0.000 0.924 84 L HN 0.128 nan 8.230 nan 0.000 0.444 85 K N 0.516 120.947 120.400 0.052 0.000 2.034 85 K HA -0.205 4.114 4.320 -0.001 0.000 0.214 85 K C -0.497 176.186 176.600 0.138 0.000 1.051 85 K CA 2.036 58.370 56.287 0.079 0.000 0.931 85 K CB -0.850 31.672 32.500 0.038 0.000 0.715 85 K HN 0.183 nan 8.250 nan 0.000 0.446 86 P HA -0.108 nan 4.420 nan 0.000 0.218 86 P C 1.471 178.828 177.300 0.096 0.000 1.149 86 P CA 0.995 64.144 63.100 0.082 0.000 0.817 86 P CB 0.004 31.733 31.700 0.049 0.000 0.785 87 V N -1.034 118.945 119.914 0.109 0.000 2.307 87 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 87 V C 2.472 178.649 176.094 0.138 0.000 1.045 87 V CA 1.681 64.046 62.300 0.107 0.000 1.024 87 V CB -1.568 30.311 31.823 0.094 0.000 0.651 87 V HN -0.013 nan 8.190 nan 0.000 0.449 88 Y N 1.486 121.820 120.300 0.055 0.000 2.165 88 Y HA -0.267 4.282 4.550 -0.003 0.000 0.286 88 Y C 2.312 178.245 175.900 0.055 0.000 1.155 88 Y CA 2.120 60.256 58.100 0.060 0.000 1.164 88 Y CB -0.246 38.240 38.460 0.043 0.000 0.978 88 Y HN 0.310 nan 8.280 nan 0.000 0.513 89 D N -1.082 119.410 120.400 0.153 0.000 2.224 89 D HA -0.117 4.523 4.640 -0.001 0.000 0.205 89 D C 2.321 178.625 176.300 0.007 0.000 0.965 89 D CA 1.376 55.419 54.000 0.070 0.000 0.852 89 D CB -0.302 40.564 40.800 0.111 0.000 0.947 89 D HN 0.490 nan 8.370 nan 0.000 0.494 90 S N -0.500 115.213 115.700 0.023 0.000 2.489 90 S HA 0.025 4.495 4.470 -0.001 0.000 0.228 90 S C 1.069 175.689 174.600 0.032 0.000 0.995 90 S CA -0.053 58.164 58.200 0.027 0.000 0.934 90 S CB -0.129 63.094 63.200 0.039 0.000 0.771 90 S HN 0.090 nan 8.310 nan 0.000 0.522 91 L N 3.026 124.241 121.223 -0.014 0.000 2.421 91 L HA 0.354 4.693 4.340 -0.001 0.000 0.263 91 L C 0.590 177.413 176.870 -0.079 0.000 1.122 91 L CA -0.911 53.925 54.840 -0.007 0.000 0.804 91 L CB 0.445 42.476 42.059 -0.047 0.000 1.150 91 L HN 0.367 nan 8.230 nan 0.000 0.457 92 D N 1.102 121.464 120.400 -0.062 0.000 2.398 92 D HA 0.085 4.724 4.640 -0.001 0.000 0.247 92 D C 0.791 177.001 176.300 -0.149 0.000 1.227 92 D CA -0.168 53.776 54.000 -0.095 0.000 0.980 92 D CB 1.225 41.965 40.800 -0.100 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.448 123.196 122.820 -0.119 0.000 1.940 93 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 93 A C 2.340 179.830 177.584 -0.156 0.000 1.176 93 A CA 1.477 53.453 52.037 -0.101 0.000 0.631 93 A CB -0.850 18.137 19.000 -0.021 0.000 0.814 93 A HN 0.424 nan 8.150 nan 0.000 0.446 94 V N -0.219 119.531 119.914 -0.273 0.000 2.323 94 V HA -0.209 3.910 4.120 -0.001 0.000 0.244 94 V C 2.596 178.376 176.094 -0.523 0.000 1.041 94 V CA 2.065 64.032 62.300 -0.555 0.000 1.025 94 V CB -0.751 30.621 31.823 -0.751 0.000 0.656 94 V HN 0.521 nan 8.190 nan 0.000 0.451 95 R N -0.297 119.975 120.500 -0.380 0.000 2.115 95 R HA -0.094 4.246 4.340 -0.001 0.000 0.230 95 R C 2.498 178.682 176.300 -0.193 0.000 1.111 95 R CA 1.119 57.047 56.100 -0.287 0.000 0.976 95 R CB -0.325 29.889 30.300 -0.144 0.000 0.870 95 R HN 0.438 nan 8.270 nan 0.000 0.445 96 R N 0.395 120.774 120.500 -0.203 0.000 2.105 96 R HA -0.121 4.218 4.340 -0.001 0.000 0.239 96 R C 2.294 178.567 176.300 -0.045 0.000 1.135 96 R CA 1.507 57.489 56.100 -0.197 0.000 0.967 96 R CB -0.301 29.779 30.300 -0.367 0.000 0.861 96 R HN 0.214 nan 8.270 nan 0.000 0.442 97 A N 0.798 123.553 122.820 -0.109 0.000 1.933 97 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 97 A C 2.312 179.814 177.584 -0.136 0.000 1.175 97 A CA 1.595 53.600 52.037 -0.052 0.000 0.628 97 A CB -0.589 18.455 19.000 0.074 0.000 0.814 97 A HN 0.411 nan 8.150 nan 0.000 0.444 98 A N -0.632 121.983 122.820 -0.342 0.000 1.972 98 A HA -0.024 4.295 4.320 -0.001 0.000 0.219 98 A C 2.109 179.500 177.584 -0.322 0.000 1.169 98 A CA 1.689 53.404 52.037 -0.537 0.000 0.635 98 A CB -0.513 17.711 19.000 -1.293 0.000 0.810 98 A HN 0.626 nan 8.150 nan 0.000 0.446 99 L N -0.133 121.052 121.223 -0.064 0.000 2.072 99 L HA -0.036 4.304 4.340 -0.001 0.000 0.205 99 L C 2.198 179.149 176.870 0.135 0.000 1.079 99 L CA 1.579 56.560 54.840 0.234 0.000 0.752 99 L CB -0.368 41.910 42.059 0.365 0.000 0.906 99 L HN 0.426 nan 8.230 nan 0.000 0.436 100 I N -0.258 120.380 120.570 0.113 0.000 2.226 100 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 100 I C 2.368 178.527 176.117 0.070 0.000 1.100 100 I CA 1.368 62.715 61.300 0.080 0.000 1.374 100 I CB -0.656 37.372 38.000 0.047 0.000 1.057 100 I HN 0.432 nan 8.210 nan 0.000 0.413 101 N N 1.553 120.265 118.700 0.020 0.000 2.069 101 N HA -0.197 4.543 4.740 -0.001 0.000 0.191 101 N C 1.875 177.464 175.510 0.131 0.000 1.031 101 N CA 2.023 55.099 53.050 0.044 0.000 0.852 101 N CB -0.019 38.485 38.487 0.028 0.000 1.018 101 N HN 0.372 nan 8.380 nan 0.000 0.423 102 A N 0.521 123.381 122.820 0.067 0.000 1.898 102 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 102 A C 2.592 180.136 177.584 -0.067 0.000 1.181 102 A CA 1.362 53.368 52.037 -0.051 0.000 0.620 102 A CB -0.810 18.078 19.000 -0.186 0.000 0.819 102 A HN 0.175 nan 8.150 nan 0.000 0.442 103 V N -1.335 118.575 119.914 -0.006 0.000 2.515 103 V HA -0.211 3.908 4.120 -0.001 0.000 0.250 103 V C 2.223 178.350 176.094 0.055 0.000 1.058 103 V CA 1.963 64.258 62.300 -0.008 0.000 1.064 103 V CB -0.826 30.999 31.823 0.004 0.000 0.675 103 V HN 0.630 nan 8.190 nan 0.000 0.461 104 F N 0.603 120.540 119.950 -0.023 0.000 2.146 104 F HA -0.205 4.322 4.527 -0.002 0.000 0.298 104 F C 2.549 178.367 175.800 0.029 0.000 1.096 104 F CA 2.240 60.248 58.000 0.014 0.000 1.275 104 F CB -0.185 38.841 39.000 0.042 0.000 1.008 104 F HN 0.116 nan 8.300 nan 0.000 0.480 105 Q N -0.204 119.771 119.800 0.292 0.000 2.084 105 Q HA -0.122 4.217 4.340 -0.001 0.000 0.202 105 Q C 1.417 177.460 176.000 0.073 0.000 0.978 105 Q CA 1.583 57.516 55.803 0.216 0.000 0.844 105 Q CB -0.197 28.682 28.738 0.236 0.000 0.898 105 Q HN 0.423 nan 8.270 nan 0.000 0.426 106 A N -0.575 122.239 122.820 -0.009 0.000 2.571 106 A HA 0.488 4.808 4.320 -0.001 0.000 0.274 106 A C 0.359 177.914 177.584 -0.048 0.000 1.196 106 A CA 0.410 52.429 52.037 -0.030 0.000 0.957 106 A CB 0.450 19.401 19.000 -0.082 0.000 1.150 106 A HN 0.429 nan 8.150 nan 0.000 0.539 107 G N 0.735 109.493 108.800 -0.071 0.000 2.825 107 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.686 107 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.686 107 G C 0.498 175.364 174.900 -0.056 0.000 1.362 107 G CA 0.193 45.249 45.100 -0.074 0.000 0.975 107 G HN 0.789 nan 8.290 nan 0.000 0.594 108 E N 0.714 120.884 120.200 -0.050 0.000 2.160 108 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 108 E C 2.134 178.718 176.600 -0.027 0.000 0.991 108 E CA 2.053 58.427 56.400 -0.043 0.000 0.810 108 E CB -0.499 29.177 29.700 -0.039 0.000 0.742 108 E HN 0.618 nan 8.360 nan 0.000 0.466 109 T N 0.277 114.820 114.554 -0.019 0.000 2.760 109 T HA -0.141 4.208 4.350 -0.001 0.000 0.269 109 T C 1.651 176.367 174.700 0.027 0.000 1.047 109 T CA 1.512 63.613 62.100 0.001 0.000 1.139 109 T CB -0.385 68.480 68.868 -0.004 0.000 0.855 109 T HN 0.493 nan 8.240 nan 0.000 0.471 110 G N 0.071 108.889 108.800 0.030 0.000 2.595 110 G HA2 0.040 3.999 3.960 -0.001 0.000 0.213 110 G HA3 0.040 3.999 3.960 -0.001 0.000 0.213 110 G C 1.505 176.499 174.900 0.157 0.000 1.141 110 G CA 0.080 45.239 45.100 0.098 0.000 0.806 110 G HN 0.454 nan 8.290 nan 0.000 0.530 111 V N 1.300 121.202 119.914 -0.019 0.000 3.217 111 V HA 0.077 4.197 4.120 -0.001 0.000 0.264 111 V C 2.896 178.991 176.094 0.002 0.000 1.135 111 V CA 1.477 63.686 62.300 -0.151 0.000 1.142 111 V CB 0.044 31.724 31.823 -0.239 0.000 0.754 111 V HN 0.419 nan 8.190 nan 0.000 0.484 112 A N 0.396 123.249 122.820 0.055 0.000 2.081 112 A HA 0.219 4.539 4.320 -0.001 0.000 0.214 112 A C 2.094 179.738 177.584 0.100 0.000 1.158 112 A CA 1.026 53.099 52.037 0.060 0.000 0.724 112 A CB -0.325 18.695 19.000 0.032 0.000 0.826 112 A HN 0.516 nan 8.150 nan 0.000 0.463 113 G N -2.064 106.829 108.800 0.156 0.000 3.314 113 G HA2 0.295 4.254 3.960 -0.001 0.000 0.238 113 G HA3 0.295 4.254 3.960 -0.001 0.000 0.238 113 G C 0.108 175.081 174.900 0.123 0.000 1.184 113 G CA -0.099 45.072 45.100 0.119 0.000 0.806 113 G HN 0.297 nan 8.290 nan 0.000 0.536 114 F N 1.642 121.573 119.950 -0.032 0.000 2.898 114 F HA 0.204 4.730 4.527 -0.002 0.000 0.290 114 F C 2.116 177.897 175.800 -0.031 0.000 1.195 114 F CA -0.535 57.447 58.000 -0.032 0.000 1.387 114 F CB -0.377 38.590 39.000 -0.056 0.000 0.976 114 F HN -0.002 nan 8.300 nan 0.000 0.510 115 T N -0.102 114.499 114.554 0.077 0.000 2.578 115 T HA -0.372 3.977 4.350 -0.001 0.000 0.252 115 T C 1.954 176.668 174.700 0.023 0.000 1.192 115 T CA 2.300 64.422 62.100 0.036 0.000 1.143 115 T CB -0.246 68.626 68.868 0.007 0.000 0.848 115 T HN 0.341 nan 8.240 nan 0.000 0.450 116 N N 0.886 119.589 118.700 0.006 0.000 2.120 116 N HA -0.035 4.705 4.740 -0.001 0.000 0.188 116 N C 2.238 177.754 175.510 0.009 0.000 1.024 116 N CA 1.318 54.367 53.050 -0.002 0.000 0.852 116 N CB -0.658 37.819 38.487 -0.016 0.000 1.003 116 N HN 0.365 nan 8.380 nan 0.000 0.424 117 S N 1.579 117.307 115.700 0.046 0.000 2.370 117 S HA -0.016 4.453 4.470 -0.001 0.000 0.226 117 S C 2.196 176.791 174.600 -0.009 0.000 1.033 117 S CA 0.726 58.956 58.200 0.049 0.000 1.011 117 S CB -0.343 62.958 63.200 0.168 0.000 0.852 117 S HN 0.241 nan 8.310 nan 0.000 0.457 118 L N 0.912 122.144 121.223 0.015 0.000 2.046 118 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 118 L C 2.757 179.614 176.870 -0.022 0.000 1.077 118 L CA 1.333 56.166 54.840 -0.011 0.000 0.747 118 L CB -0.448 41.625 42.059 0.023 0.000 0.896 118 L HN 0.253 nan 8.230 nan 0.000 0.432 119 R N 0.259 120.749 120.500 -0.017 0.000 2.081 119 R HA -0.179 4.160 4.340 -0.001 0.000 0.235 119 R C 2.330 178.593 176.300 -0.062 0.000 1.131 119 R CA 1.612 57.693 56.100 -0.032 0.000 0.960 119 R CB -0.157 30.128 30.300 -0.026 0.000 0.856 119 R HN 0.255 nan 8.270 nan 0.000 0.436 120 M N 0.268 119.829 119.600 -0.065 0.000 2.175 120 M HA -0.148 4.331 4.480 -0.001 0.000 0.264 120 M C 2.141 178.350 176.300 -0.152 0.000 1.063 120 M CA 1.404 56.644 55.300 -0.101 0.000 1.119 120 M CB -0.083 32.477 32.600 -0.068 0.000 1.377 120 M HN 0.200 nan 8.290 nan 0.000 0.415 121 L N -0.448 120.716 121.223 -0.097 0.000 1.994 121 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 121 L C 2.611 179.425 176.870 -0.094 0.000 1.071 121 L CA 1.527 56.338 54.840 -0.048 0.000 0.745 121 L CB -0.651 41.382 42.059 -0.043 0.000 0.892 121 L HN 0.347 nan 8.230 nan 0.000 0.431 122 Q N 0.181 119.943 119.800 -0.064 0.000 2.181 122 Q HA -0.255 4.084 4.340 -0.001 0.000 0.205 122 Q C 1.909 177.832 176.000 -0.127 0.000 0.980 122 Q CA 1.776 57.546 55.803 -0.056 0.000 0.862 122 Q CB 0.078 28.799 28.738 -0.029 0.000 0.905 122 Q HN 0.611 nan 8.270 nan 0.000 0.429 123 Q N -0.665 119.023 119.800 -0.187 0.000 2.320 123 Q HA 0.070 4.409 4.340 -0.001 0.000 0.201 123 Q C -0.338 175.425 176.000 -0.396 0.000 0.910 123 Q CA 0.259 55.929 55.803 -0.222 0.000 0.946 123 Q CB 0.366 29.010 28.738 -0.156 0.000 1.062 123 Q HN 0.168 nan 8.270 nan 0.000 0.503 124 K N 0.622 120.613 120.400 -0.681 0.000 3.281 124 K HA -0.166 4.154 4.320 -0.001 0.000 0.295 124 K C -0.668 175.067 176.600 -1.443 0.000 1.233 124 K CA 0.731 56.131 56.287 -1.478 0.000 0.866 124 K CB -1.441 30.511 32.500 -0.913 0.000 1.265 124 K HN 0.325 nan 8.250 nan 0.000 0.482 125 R N 0.500 120.531 120.500 -0.782 0.000 3.657 125 R HA 0.089 4.429 4.340 -0.001 0.000 0.220 125 R C 0.724 176.898 176.300 -0.210 0.000 1.548 125 R CA -0.265 55.588 56.100 -0.411 0.000 1.465 125 R CB -0.329 29.837 30.300 -0.224 0.000 1.330 125 R HN 0.276 nan 8.270 nan 0.000 0.707 126 W N 0.574 121.871 121.300 -0.005 0.000 2.317 126 W HA -0.220 4.440 4.660 0.000 0.000 0.318 126 W C 1.284 177.810 176.519 0.011 0.000 1.227 126 W CA 0.516 57.865 57.345 0.008 0.000 1.269 126 W CB -0.073 29.399 29.460 0.021 0.000 1.155 126 W HN 0.351 nan 8.180 nan 0.000 0.484 127 D N 0.028 120.567 120.400 0.233 0.000 2.144 127 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 127 D C 1.791 178.141 176.300 0.084 0.000 0.978 127 D CA 1.452 55.535 54.000 0.137 0.000 0.833 127 D CB -0.428 40.429 40.800 0.096 0.000 0.961 127 D HN 0.235 nan 8.370 nan 0.000 0.470 128 E N 0.383 120.615 120.200 0.053 0.000 2.072 128 E HA -0.055 4.295 4.350 -0.001 0.000 0.191 128 E C 2.076 178.695 176.600 0.031 0.000 0.985 128 E CA 1.031 57.444 56.400 0.021 0.000 0.801 128 E CB -0.085 29.608 29.700 -0.013 0.000 0.750 128 E HN 0.202 nan 8.360 nan 0.000 0.452 129 A N 1.352 124.202 122.820 0.050 0.000 1.908 129 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 129 A C 2.384 180.016 177.584 0.078 0.000 1.181 129 A CA 1.827 53.894 52.037 0.051 0.000 0.627 129 A CB -0.859 18.179 19.000 0.063 0.000 0.818 129 A HN 0.305 nan 8.150 nan 0.000 0.445 130 A N -0.644 122.243 122.820 0.111 0.000 1.883 130 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 130 A C 2.271 179.881 177.584 0.044 0.000 1.186 130 A CA 1.933 54.035 52.037 0.109 0.000 0.624 130 A CB -1.086 17.981 19.000 0.112 0.000 0.822 130 A HN 0.415 nan 8.150 nan 0.000 0.444 131 V N 1.111 121.037 119.914 0.021 0.000 2.295 131 V HA -0.282 3.838 4.120 -0.001 0.000 0.246 131 V C 2.542 178.626 176.094 -0.017 0.000 1.049 131 V CA 2.251 64.539 62.300 -0.021 0.000 1.024 131 V CB -0.893 30.923 31.823 -0.011 0.000 0.648 131 V HN 0.752 nan 8.190 nan 0.000 0.447 132 N N 0.096 118.807 118.700 0.018 0.000 2.120 132 N HA -0.144 4.596 4.740 -0.001 0.000 0.188 132 N C 1.915 177.477 175.510 0.086 0.000 1.024 132 N CA 1.501 54.569 53.050 0.030 0.000 0.852 132 N CB -0.122 38.383 38.487 0.031 0.000 1.003 132 N HN 0.428 nan 8.380 nan 0.000 0.424 133 L N 0.839 122.154 121.223 0.154 0.000 2.127 133 L HA -0.159 4.180 4.340 -0.001 0.000 0.211 133 L C 2.490 179.554 176.870 0.323 0.000 1.089 133 L CA 1.220 56.271 54.840 0.352 0.000 0.757 133 L CB -0.407 41.898 42.059 0.409 0.000 0.899 133 L HN 0.206 nan 8.230 nan 0.000 0.434 134 A N -0.518 122.316 122.820 0.023 0.000 2.066 134 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 134 A C 1.388 178.867 177.584 -0.175 0.000 1.157 134 A CA 0.726 52.559 52.037 -0.341 0.000 0.670 134 A CB -0.211 18.381 19.000 -0.680 0.000 0.804 134 A HN 0.263 nan 8.150 nan 0.000 0.453 135 K N 1.867 122.255 120.400 -0.020 0.000 2.480 135 K HA 0.209 4.529 4.320 -0.001 0.000 0.241 135 K C -0.607 176.041 176.600 0.080 0.000 1.261 135 K CA 0.237 56.537 56.287 0.023 0.000 1.193 135 K CB -0.244 32.254 32.500 -0.003 0.000 1.598 135 K HN 0.518 nan 8.250 nan 0.000 0.278 136 S N -1.150 114.662 115.700 0.186 0.000 2.550 136 S HA 0.275 4.745 4.470 -0.001 0.000 0.270 136 S C 0.573 175.346 174.600 0.288 0.000 1.145 136 S CA -1.163 57.174 58.200 0.229 0.000 0.852 136 S CB 2.096 65.558 63.200 0.438 0.000 1.119 136 S HN 0.471 nan 8.310 nan 0.000 0.465 137 R N -0.026 120.613 120.500 0.231 0.000 2.105 137 R HA -0.149 4.190 4.340 -0.001 0.000 0.239 137 R C 1.791 178.272 176.300 0.301 0.000 1.135 137 R CA 2.140 58.369 56.100 0.215 0.000 0.967 137 R CB -0.466 29.936 30.300 0.170 0.000 0.861 137 R HN 0.812 nan 8.270 nan 0.000 0.442 138 W N 0.724 122.153 121.300 0.215 0.000 2.302 138 W HA -0.319 4.341 4.660 0.000 0.000 0.320 138 W C 1.903 178.543 176.519 0.203 0.000 1.241 138 W CA 1.976 59.461 57.345 0.232 0.000 1.264 138 W CB -1.041 28.631 29.460 0.353 0.000 1.154 138 W HN 0.216 nan 8.180 nan 0.000 0.483 139 Y N 1.632 121.952 120.300 0.033 0.000 2.242 139 Y HA -0.193 4.357 4.550 -0.001 0.000 0.291 139 Y C 2.040 177.870 175.900 -0.118 0.000 1.137 139 Y CA 2.633 60.592 58.100 -0.236 0.000 1.181 139 Y CB -0.910 37.507 38.460 -0.072 0.000 0.989 139 Y HN 0.025 nan 8.280 nan 0.000 0.527 140 N N -0.687 118.005 118.700 -0.013 0.000 2.270 140 N HA -0.137 4.603 4.740 -0.001 0.000 0.181 140 N C 1.645 177.080 175.510 -0.125 0.000 1.016 140 N CA 1.075 54.066 53.050 -0.099 0.000 0.870 140 N CB -0.087 38.425 38.487 0.041 0.000 0.979 140 N HN 0.299 nan 8.380 nan 0.000 0.431 141 Q N -0.295 119.470 119.800 -0.057 0.000 2.096 141 Q HA 0.053 4.392 4.340 -0.001 0.000 0.197 141 Q C 0.478 176.423 176.000 -0.093 0.000 0.964 141 Q CA 1.160 56.939 55.803 -0.040 0.000 0.838 141 Q CB -0.110 28.652 28.738 0.040 0.000 0.906 141 Q HN 0.459 nan 8.270 nan 0.000 0.444 142 T N -2.022 112.439 114.554 -0.155 0.000 3.504 142 T HA 0.294 4.644 4.350 -0.001 0.000 0.286 142 T C -2.307 172.179 174.700 -0.356 0.000 1.530 142 T CA -1.570 60.420 62.100 -0.183 0.000 1.652 142 T CB 1.267 70.094 68.868 -0.067 0.000 0.895 142 T HN -0.088 nan 8.240 nan 0.000 0.674 143 P HA -0.082 nan 4.420 nan 0.000 0.218 143 P C 1.195 178.255 177.300 -0.401 0.000 1.149 143 P CA 1.027 63.717 63.100 -0.682 0.000 0.817 143 P CB 0.234 31.537 31.700 -0.663 0.000 0.785 144 N N -0.140 118.410 118.700 -0.250 0.000 2.135 144 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 144 N C 2.012 177.433 175.510 -0.147 0.000 1.027 144 N CA 0.916 53.866 53.050 -0.167 0.000 0.849 144 N CB -0.722 37.692 38.487 -0.122 0.000 1.002 144 N HN 0.181 nan 8.380 nan 0.000 0.425 145 R N 0.947 121.372 120.500 -0.125 0.000 2.075 145 R HA 0.017 4.356 4.340 -0.001 0.000 0.232 145 R C 1.963 178.219 176.300 -0.073 0.000 1.126 145 R CA 1.359 57.429 56.100 -0.049 0.000 0.963 145 R CB -0.194 30.134 30.300 0.046 0.000 0.858 145 R HN 0.139 nan 8.270 nan 0.000 0.435 146 A N 1.278 123.921 122.820 -0.296 0.000 1.933 146 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 146 A C 1.963 179.412 177.584 -0.224 0.000 1.175 146 A CA 1.616 53.284 52.037 -0.614 0.000 0.628 146 A CB -0.300 17.946 19.000 -1.257 0.000 0.814 146 A HN 0.382 nan 8.150 nan 0.000 0.444 147 K N -0.527 119.812 120.400 -0.101 0.000 2.057 147 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 147 K C 2.274 178.867 176.600 -0.011 0.000 1.049 147 K CA 1.417 57.713 56.287 0.016 0.000 0.931 147 K CB -0.191 32.320 32.500 0.019 0.000 0.714 147 K HN 0.401 nan 8.250 nan 0.000 0.440 148 R N 0.472 120.928 120.500 -0.073 0.000 2.081 148 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 148 R C 2.306 178.651 176.300 0.076 0.000 1.131 148 R CA 1.284 57.305 56.100 -0.133 0.000 0.960 148 R CB -0.445 29.575 30.300 -0.467 0.000 0.856 148 R HN 0.024 nan 8.270 nan 0.000 0.436 149 V N 1.323 121.338 119.914 0.169 0.000 2.379 149 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 149 V C 2.277 178.482 176.094 0.186 0.000 1.044 149 V CA 1.569 63.997 62.300 0.213 0.000 1.036 149 V CB -0.349 31.712 31.823 0.396 0.000 0.664 149 V HN 0.253 nan 8.190 nan 0.000 0.453 150 I N 0.134 120.873 120.570 0.282 0.000 2.163 150 I HA -0.261 3.908 4.170 -0.001 0.000 0.243 150 I C 2.544 178.788 176.117 0.210 0.000 1.085 150 I CA 1.934 63.437 61.300 0.338 0.000 1.347 150 I CB -0.660 37.474 38.000 0.222 0.000 1.044 150 I HN 0.308 nan 8.210 nan 0.000 0.408 151 T N -0.010 114.607 114.554 0.105 0.000 2.803 151 T HA -0.163 4.187 4.350 -0.001 0.000 0.269 151 T C 1.836 176.540 174.700 0.006 0.000 1.052 151 T CA 1.943 64.073 62.100 0.050 0.000 1.136 151 T CB -0.324 68.556 68.868 0.020 0.000 0.864 151 T HN 0.407 nan 8.240 nan 0.000 0.467 152 T N 1.402 115.947 114.554 -0.015 0.000 2.821 152 T HA 0.024 4.373 4.350 -0.001 0.000 0.267 152 T C 1.505 176.061 174.700 -0.240 0.000 1.046 152 T CA 0.762 62.761 62.100 -0.168 0.000 1.139 152 T CB -0.358 68.400 68.868 -0.183 0.000 0.871 152 T HN 0.256 nan 8.240 nan 0.000 0.454 153 F N 1.367 121.259 119.950 -0.097 0.000 2.163 153 F HA 0.158 4.685 4.527 -0.000 0.000 0.297 153 F C 2.554 178.198 175.800 -0.261 0.000 1.094 153 F CA 0.490 58.404 58.000 -0.143 0.000 1.290 153 F CB -0.387 38.634 39.000 0.036 0.000 1.017 153 F HN -0.032 nan 8.300 nan 0.000 0.483 154 R N -0.133 120.422 120.500 0.093 0.000 2.092 154 R HA -0.135 4.204 4.340 -0.001 0.000 0.231 154 R C 2.196 178.368 176.300 -0.213 0.000 1.119 154 R CA 1.992 58.104 56.100 0.020 0.000 0.970 154 R CB -0.338 30.022 30.300 0.101 0.000 0.864 154 R HN 0.416 nan 8.270 nan 0.000 0.440 155 T N -4.287 110.138 114.554 -0.216 0.000 3.039 155 T HA 0.167 4.516 4.350 -0.001 0.000 0.250 155 T C 1.341 175.834 174.700 -0.344 0.000 1.052 155 T CA 0.717 62.678 62.100 -0.233 0.000 1.125 155 T CB 0.401 69.191 68.868 -0.130 0.000 0.908 155 T HN 0.382 nan 8.240 nan 0.000 0.473 156 G N 1.641 110.193 108.800 -0.413 0.000 2.143 156 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.248 156 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.248 156 G C 0.248 174.913 174.900 -0.392 0.000 0.991 156 G CA 0.857 45.691 45.100 -0.443 0.000 0.689 156 G HN 1.288 nan 8.290 nan 0.000 0.522 157 T N -4.370 109.978 114.554 -0.343 0.000 2.910 157 T HA 0.591 4.941 4.350 -0.001 0.000 0.287 157 T C 0.367 174.882 174.700 -0.309 0.000 1.050 157 T CA -0.512 61.416 62.100 -0.286 0.000 1.011 157 T CB 1.401 70.208 68.868 -0.102 0.000 1.195 157 T HN 0.320 nan 8.240 nan 0.000 0.540 158 W N 0.416 121.715 121.300 -0.002 0.000 3.325 158 W HA 0.254 4.913 4.660 -0.000 0.000 0.370 158 W C 0.826 177.402 176.519 0.096 0.000 1.169 158 W CA -0.581 56.796 57.345 0.053 0.000 1.874 158 W CB 0.039 29.512 29.460 0.022 0.000 1.076 158 W HN 0.732 nan 8.180 nan 0.000 0.684 159 D N 0.834 121.355 120.400 0.202 0.000 2.158 159 D HA -0.227 4.413 4.640 -0.001 0.000 0.197 159 D C 2.202 178.570 176.300 0.114 0.000 0.995 159 D CA 1.734 55.816 54.000 0.136 0.000 0.846 159 D CB -0.597 40.241 40.800 0.063 0.000 0.941 159 D HN 0.218 nan 8.370 nan 0.000 0.456 160 A N -0.571 122.312 122.820 0.105 0.000 2.121 160 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 160 A C 1.311 178.800 177.584 -0.158 0.000 1.154 160 A CA 0.806 52.816 52.037 -0.046 0.000 0.679 160 A CB -0.489 18.453 19.000 -0.095 0.000 0.795 160 A HN 0.272 nan 8.150 nan 0.000 0.458 161 Y N -0.727 119.637 120.300 0.106 0.000 2.444 161 Y HA 0.234 4.784 4.550 -0.001 0.000 0.249 161 Y C 0.508 176.435 175.900 0.045 0.000 1.134 161 Y CA -0.051 58.098 58.100 0.081 0.000 1.261 161 Y CB 0.491 39.020 38.460 0.115 0.000 1.143 161 Y HN 0.016 nan 8.280 nan 0.000 0.523 162 K N 1.946 122.451 120.400 0.175 0.000 2.231 162 K HA 0.163 4.482 4.320 -0.001 0.000 0.275 162 K C -0.297 176.336 176.600 0.054 0.000 1.105 162 K CA 0.182 56.531 56.287 0.103 0.000 0.931 162 K CB 0.107 32.671 32.500 0.107 0.000 1.296 162 K HN 0.221 nan 8.250 nan 0.000 0.446 163 N N 1.107 119.830 118.700 0.038 0.000 2.548 163 N HA -0.083 4.657 4.740 -0.001 0.000 0.142 163 N C -0.821 174.693 175.510 0.007 0.000 1.616 163 N CA 0.166 53.224 53.050 0.015 0.000 3.116 163 N CB -0.260 38.230 38.487 0.005 0.000 1.453 163 N HN 0.203 nan 8.380 nan 0.000 1.089 164 L N 0.000 121.234 121.223 0.019 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.848 54.840 0.014 0.000 0.813 164 L CB 0.000 42.075 42.059 0.027 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502