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 1qt6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID HGLRLKIYKD 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 0.000 175.769 176.300 -0.886 0.000 1.140 1 M CA 0.000 54.784 55.300 -0.860 0.000 0.988 1 M CB 0.000 31.768 32.600 -1.387 0.000 1.302 2 N N 1.396 119.635 118.700 -0.768 0.000 3.106 2 N HA 0.469 5.209 4.740 -0.001 0.000 0.253 2 N C -0.177 175.146 175.510 -0.311 0.000 1.506 2 N CA -0.620 52.203 53.050 -0.379 0.000 0.876 2 N CB 0.233 38.676 38.487 -0.073 0.000 1.452 2 N HN 0.604 nan 8.380 nan 0.000 0.542 3 I N -0.202 120.309 120.570 -0.098 0.000 2.208 3 I HA -0.037 4.132 4.170 -0.001 0.000 0.245 3 I C 1.252 177.210 176.117 -0.265 0.000 1.097 3 I CA 1.430 62.622 61.300 -0.180 0.000 1.363 3 I CB -0.627 37.237 38.000 -0.228 0.000 1.051 3 I HN 0.614 nan 8.210 nan 0.000 0.413 4 F N 0.954 120.831 119.950 -0.122 0.000 2.102 4 F HA -0.187 4.339 4.527 -0.001 0.000 0.298 4 F C 2.529 178.375 175.800 0.078 0.000 1.105 4 F CA 1.924 59.911 58.000 -0.022 0.000 1.239 4 F CB -0.750 38.223 39.000 -0.045 0.000 0.991 4 F HN 0.119 nan 8.300 nan 0.000 0.474 5 E N -0.130 120.144 120.200 0.122 0.000 2.077 5 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 5 E C 2.224 178.781 176.600 -0.072 0.000 0.989 5 E CA 1.387 57.787 56.400 -0.001 0.000 0.800 5 E CB -0.326 29.292 29.700 -0.136 0.000 0.746 5 E HN 0.420 nan 8.360 nan 0.000 0.452 6 M N 0.722 120.191 119.600 -0.218 0.000 2.065 6 M HA -0.218 4.261 4.480 -0.001 0.000 0.259 6 M C 2.152 178.399 176.300 -0.088 0.000 1.069 6 M CA 1.638 56.745 55.300 -0.321 0.000 1.110 6 M CB -0.056 32.307 32.600 -0.395 0.000 1.328 6 M HN 0.118 nan 8.290 nan 0.000 0.405 7 L N -0.507 120.696 121.223 -0.034 0.000 2.217 7 L HA -0.162 4.178 4.340 -0.001 0.000 0.211 7 L C 2.518 179.439 176.870 0.086 0.000 1.107 7 L CA 0.686 55.551 54.840 0.042 0.000 0.783 7 L CB -0.567 41.396 42.059 -0.160 0.000 0.919 7 L HN 0.322 nan 8.230 nan 0.000 0.442 8 R N 0.950 121.486 120.500 0.059 0.000 2.115 8 R HA -0.109 4.230 4.340 -0.001 0.000 0.230 8 R C 1.944 178.259 176.300 0.025 0.000 1.111 8 R CA 1.529 57.608 56.100 -0.036 0.000 0.976 8 R CB -0.471 29.831 30.300 0.002 0.000 0.870 8 R HN 0.275 nan 8.270 nan 0.000 0.445 9 I N 0.386 120.999 120.570 0.072 0.000 2.286 9 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 9 I C 1.380 177.556 176.117 0.097 0.000 1.104 9 I CA 1.449 62.809 61.300 0.100 0.000 1.397 9 I CB -0.264 37.848 38.000 0.187 0.000 1.072 9 I HN 0.161 nan 8.210 nan 0.000 0.417 10 D N -0.310 120.175 120.400 0.140 0.000 2.178 10 D HA -0.157 4.482 4.640 -0.001 0.000 0.202 10 D C 1.952 178.143 176.300 -0.182 0.000 0.974 10 D CA 1.385 55.404 54.000 0.031 0.000 0.841 10 D CB -0.122 40.738 40.800 0.100 0.000 0.953 10 D HN 0.472 nan 8.370 nan 0.000 0.478 11 H N -0.847 118.260 119.070 0.062 0.000 2.729 11 H HA 0.308 4.863 4.556 -0.001 0.000 0.263 11 H C 1.362 176.696 175.328 0.011 0.000 0.961 11 H CA 0.692 56.786 56.048 0.075 0.000 1.217 11 H CB 1.233 31.070 29.762 0.124 0.000 1.447 11 H HN 0.100 nan 8.280 nan 0.000 0.496 12 G N 1.579 110.416 108.800 0.062 0.000 2.796 12 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.226 12 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.226 12 G C -0.927 173.956 174.900 -0.028 0.000 1.381 12 G CA -0.136 44.957 45.100 -0.011 0.000 0.867 12 G HN 0.292 nan 8.290 nan 0.000 0.552 13 L N -0.059 121.132 121.223 -0.053 0.000 2.404 13 L HA 0.864 5.204 4.340 -0.001 0.000 0.272 13 L C 0.020 176.863 176.870 -0.044 0.000 0.980 13 L CA -0.696 54.119 54.840 -0.042 0.000 0.836 13 L CB 1.548 43.580 42.059 -0.046 0.000 1.238 13 L HN 0.736 nan 8.230 nan 0.000 0.408 14 R N 5.575 126.073 120.500 -0.003 0.000 2.513 14 R HA 0.450 4.790 4.340 -0.001 0.000 0.301 14 R C 0.142 176.503 176.300 0.101 0.000 0.968 14 R CA -0.682 55.417 56.100 -0.000 0.000 0.872 14 R CB 1.842 32.038 30.300 -0.174 0.000 1.177 14 R HN 0.752 nan 8.270 nan 0.000 0.444 15 L N 1.667 122.931 121.223 0.069 0.000 2.509 15 L HA 0.094 4.433 4.340 -0.001 0.000 0.222 15 L C 0.355 177.281 176.870 0.094 0.000 1.123 15 L CA 0.830 55.714 54.840 0.074 0.000 0.856 15 L CB -0.191 41.893 42.059 0.043 0.000 0.985 15 L HN 0.313 nan 8.230 nan 0.000 0.456 16 K N 0.692 121.168 120.400 0.128 0.000 2.328 16 K HA 0.482 4.801 4.320 -0.001 0.000 0.246 16 K C -0.347 176.389 176.600 0.226 0.000 0.955 16 K CA -0.969 55.400 56.287 0.136 0.000 0.817 16 K CB 2.401 34.970 32.500 0.114 0.000 1.208 16 K HN -0.128 nan 8.250 nan 0.000 0.432 17 I N 2.258 122.931 120.570 0.172 0.000 2.880 17 I HA -0.100 4.070 4.170 -0.001 0.000 0.296 17 I C -0.019 176.275 176.117 0.295 0.000 1.220 17 I CA 0.404 61.813 61.300 0.181 0.000 1.435 17 I CB -0.370 37.681 38.000 0.086 0.000 1.339 17 I HN 0.610 nan 8.210 nan 0.000 0.583 18 Y N 3.710 124.128 120.300 0.195 0.000 2.670 18 Y HA 0.593 5.143 4.550 -0.001 0.000 0.334 18 Y C -1.384 174.607 175.900 0.151 0.000 1.185 18 Y CA -1.554 56.642 58.100 0.160 0.000 1.053 18 Y CB 1.036 39.554 38.460 0.097 0.000 1.298 18 Y HN 0.276 nan 8.280 nan 0.000 0.459 19 K N 2.546 123.007 120.400 0.101 0.000 2.185 19 K HA 0.217 4.537 4.320 -0.001 0.000 0.269 19 K C -0.873 175.762 176.600 0.058 0.000 0.987 19 K CA -0.796 55.425 56.287 -0.110 0.000 0.865 19 K CB 1.212 33.609 32.500 -0.171 0.000 1.090 19 K HN 0.848 nan 8.250 nan 0.000 0.450 20 D N 0.747 121.113 120.400 -0.056 0.000 2.398 20 D HA -0.085 4.554 4.640 -0.001 0.000 0.264 20 D C 1.211 177.519 176.300 0.014 0.000 1.263 20 D CA -0.147 53.918 54.000 0.108 0.000 1.037 20 D CB -0.044 40.812 40.800 0.092 0.000 1.101 20 D HN 0.547 nan 8.370 nan 0.000 0.551 21 T N -3.048 111.519 114.554 0.022 0.000 2.929 21 T HA -0.126 4.223 4.350 -0.001 0.000 0.271 21 T C 1.015 175.640 174.700 -0.125 0.000 1.085 21 T CA 0.886 62.966 62.100 -0.033 0.000 1.125 21 T CB -0.253 68.609 68.868 -0.010 0.000 0.874 21 T HN 0.389 nan 8.240 nan 0.000 0.494 22 E N 0.834 120.887 120.200 -0.246 0.000 2.479 22 E HA 0.247 4.597 4.350 -0.001 0.000 0.193 22 E C 1.562 177.753 176.600 -0.683 0.000 1.049 22 E CA 0.531 56.642 56.400 -0.481 0.000 0.870 22 E CB 0.129 29.390 29.700 -0.731 0.000 0.944 22 E HN 0.742 nan 8.360 nan 0.000 0.492 23 G N 1.234 109.753 108.800 -0.469 0.000 2.132 23 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.234 23 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.234 23 G C -0.134 174.542 174.900 -0.374 0.000 0.989 23 G CA -0.031 44.848 45.100 -0.369 0.000 0.676 23 G HN 0.301 nan 8.290 nan 0.000 0.522 24 Y N -0.840 119.330 120.300 -0.215 0.000 2.387 24 Y HA 0.572 5.121 4.550 -0.001 0.000 0.330 24 Y C 0.868 176.591 175.900 -0.296 0.000 1.133 24 Y CA -1.527 56.425 58.100 -0.247 0.000 1.152 24 Y CB 0.960 39.352 38.460 -0.113 0.000 1.215 24 Y HN 0.143 nan 8.280 nan 0.000 0.466 25 Y N 1.914 122.256 120.300 0.069 0.000 2.569 25 Y HA 0.138 4.687 4.550 -0.001 0.000 0.332 25 Y C 0.443 176.252 175.900 -0.152 0.000 1.120 25 Y CA 0.341 58.398 58.100 -0.073 0.000 1.416 25 Y CB 0.450 38.893 38.460 -0.029 0.000 1.210 25 Y HN 0.552 nan 8.280 nan 0.000 0.528 26 T N 4.665 119.101 114.554 -0.197 0.000 2.865 26 T HA 0.712 5.061 4.350 -0.001 0.000 0.294 26 T C -1.267 173.249 174.700 -0.307 0.000 1.119 26 T CA -0.744 61.168 62.100 -0.313 0.000 1.007 26 T CB 2.203 70.716 68.868 -0.592 0.000 1.225 26 T HN 0.540 nan 8.240 nan 0.000 0.515 27 I N -0.849 119.732 120.570 0.019 0.000 3.099 27 I HA 0.550 4.719 4.170 -0.001 0.000 0.308 27 I C 0.443 176.743 176.117 0.305 0.000 1.405 27 I CA 0.391 61.834 61.300 0.239 0.000 0.953 27 I CB 1.510 39.611 38.000 0.169 0.000 1.324 27 I HN 0.944 nan 8.210 nan 0.000 0.495 28 G N 3.957 112.916 108.800 0.266 0.000 2.556 28 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.283 28 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.283 28 G C -0.189 174.807 174.900 0.159 0.000 1.177 28 G CA 0.325 45.528 45.100 0.171 0.000 0.978 28 G HN 0.796 nan 8.290 nan 0.000 0.554 29 I N 2.563 123.177 120.570 0.073 0.000 2.417 29 I HA 0.483 4.653 4.170 -0.001 0.000 0.283 29 I C 1.369 177.556 176.117 0.118 0.000 1.121 29 I CA 0.746 62.006 61.300 -0.066 0.000 1.211 29 I CB 0.325 37.923 38.000 -0.671 0.000 1.492 29 I HN 1.827 nan 8.210 nan 0.000 0.522 30 G N 3.023 111.970 108.800 0.245 0.000 2.198 30 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.260 30 G C 0.159 175.116 174.900 0.095 0.000 1.025 30 G CA 0.047 45.266 45.100 0.198 0.000 0.769 30 G HN 0.758 nan 8.290 nan 0.000 0.507 31 H N -0.285 118.832 119.070 0.079 0.000 2.911 31 H HA 0.518 5.073 4.556 -0.001 0.000 0.273 31 H C 0.729 176.044 175.328 -0.021 0.000 1.157 31 H CA -0.832 55.221 56.048 0.008 0.000 1.402 31 H CB 0.300 30.097 29.762 0.059 0.000 1.463 31 H HN 0.373 nan 8.280 nan 0.000 0.475 32 L N 5.514 126.462 121.223 -0.457 0.000 2.513 32 L HA 0.030 4.369 4.340 -0.001 0.000 0.272 32 L C -0.151 176.527 176.870 -0.320 0.000 1.187 32 L CA 0.568 55.229 54.840 -0.298 0.000 0.895 32 L CB 0.228 42.145 42.059 -0.236 0.000 1.147 32 L HN 0.859 nan 8.230 nan 0.000 0.483 33 L N 3.172 124.337 121.223 -0.096 0.000 2.221 33 L HA 0.254 4.593 4.340 -0.001 0.000 0.202 33 L C 0.817 177.663 176.870 -0.039 0.000 1.074 33 L CA 0.712 55.539 54.840 -0.020 0.000 0.795 33 L CB 0.002 42.095 42.059 0.056 0.000 0.960 33 L HN 0.803 nan 8.230 nan 0.000 0.458 34 T N -2.056 112.485 114.554 -0.022 0.000 2.886 34 T HA 0.201 4.550 4.350 -0.001 0.000 0.330 34 T C -0.338 174.297 174.700 -0.109 0.000 1.488 34 T CA -0.610 61.459 62.100 -0.052 0.000 1.054 34 T CB 1.774 70.643 68.868 0.002 0.000 1.348 34 T HN -0.099 nan 8.240 nan 0.000 0.489 35 K N 1.039 121.286 120.400 -0.255 0.000 2.393 35 K HA 0.237 4.557 4.320 -0.001 0.000 0.193 35 K C 0.898 177.394 176.600 -0.173 0.000 1.026 35 K CA 0.052 56.017 56.287 -0.537 0.000 1.064 35 K CB 0.307 32.429 32.500 -0.630 0.000 0.833 35 K HN 0.511 nan 8.250 nan 0.000 0.521 36 S N 1.028 116.711 115.700 -0.028 0.000 2.580 36 S HA 0.158 4.627 4.470 -0.001 0.000 0.274 36 S C -1.851 172.865 174.600 0.193 0.000 1.329 36 S CA -1.343 56.894 58.200 0.060 0.000 1.036 36 S CB 0.774 63.994 63.200 0.034 0.000 0.919 36 S HN -0.058 nan 8.310 nan 0.000 0.515 37 P HA 0.123 nan 4.420 nan 0.000 0.245 37 P C 0.045 177.528 177.300 0.304 0.000 1.212 37 P CA 0.156 63.394 63.100 0.231 0.000 0.774 37 P CB -0.042 31.737 31.700 0.131 0.000 0.999 38 S N 0.508 116.323 115.700 0.192 0.000 2.430 38 S HA 0.202 4.671 4.470 -0.001 0.000 0.289 38 S C 1.049 175.591 174.600 -0.098 0.000 1.143 38 S CA -0.676 57.567 58.200 0.072 0.000 1.067 38 S CB 0.077 63.290 63.200 0.022 0.000 0.964 38 S HN -0.121 nan 8.310 nan 0.000 0.485 39 L N 6.276 127.392 121.223 -0.177 0.000 2.191 39 L HA -0.028 4.311 4.340 -0.001 0.000 0.212 39 L C 1.860 178.559 176.870 -0.285 0.000 1.103 39 L CA 1.795 56.360 54.840 -0.457 0.000 0.769 39 L CB -0.564 41.342 42.059 -0.256 0.000 0.908 39 L HN 0.689 nan 8.230 nan 0.000 0.438 40 N N -0.002 118.611 118.700 -0.144 0.000 2.171 40 N HA -0.123 4.616 4.740 -0.001 0.000 0.184 40 N C 1.840 177.292 175.510 -0.095 0.000 1.021 40 N CA 1.385 54.375 53.050 -0.099 0.000 0.854 40 N CB -0.244 38.211 38.487 -0.054 0.000 0.994 40 N HN 0.498 nan 8.380 nan 0.000 0.426 41 A N 1.515 124.285 122.820 -0.084 0.000 1.908 41 A HA -0.065 4.255 4.320 -0.001 0.000 0.218 41 A C 2.425 179.959 177.584 -0.083 0.000 1.181 41 A CA 1.963 53.964 52.037 -0.060 0.000 0.627 41 A CB -0.720 18.263 19.000 -0.029 0.000 0.818 41 A HN 0.345 nan 8.150 nan 0.000 0.445 42 A N -0.549 122.171 122.820 -0.166 0.000 1.898 42 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 42 A C 2.113 179.620 177.584 -0.129 0.000 1.181 42 A CA 1.950 53.876 52.037 -0.185 0.000 0.620 42 A CB -0.399 18.320 19.000 -0.468 0.000 0.819 42 A HN 0.508 nan 8.150 nan 0.000 0.442 43 K N -0.442 119.871 120.400 -0.144 0.000 2.097 43 K HA -0.095 4.225 4.320 -0.001 0.000 0.206 43 K C 2.445 179.015 176.600 -0.050 0.000 1.049 43 K CA 1.343 57.578 56.287 -0.088 0.000 0.933 43 K CB -0.162 32.286 32.500 -0.085 0.000 0.717 43 K HN 0.470 nan 8.250 nan 0.000 0.442 44 S N 0.571 116.241 115.700 -0.049 0.000 2.383 44 S HA -0.123 4.347 4.470 -0.001 0.000 0.227 44 S C 1.720 176.309 174.600 -0.018 0.000 1.026 44 S CA 1.055 59.237 58.200 -0.030 0.000 0.981 44 S CB -0.097 63.086 63.200 -0.028 0.000 0.818 44 S HN 0.198 nan 8.310 nan 0.000 0.472 45 E N 0.886 121.075 120.200 -0.018 0.000 2.106 45 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 45 E C 2.065 178.676 176.600 0.018 0.000 0.984 45 E CA 0.772 57.174 56.400 0.004 0.000 0.806 45 E CB -0.560 29.145 29.700 0.009 0.000 0.750 45 E HN 0.487 nan 8.360 nan 0.000 0.458 46 L N 1.944 123.172 121.223 0.010 0.000 2.046 46 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 46 L C 1.475 178.345 176.870 0.001 0.000 1.077 46 L CA 1.909 56.758 54.840 0.016 0.000 0.747 46 L CB -0.517 41.547 42.059 0.008 0.000 0.896 46 L HN -0.104 nan 8.230 nan 0.000 0.432 47 D N -0.186 120.211 120.400 -0.005 0.000 2.144 47 D HA -0.242 4.398 4.640 -0.001 0.000 0.199 47 D C 2.109 178.405 176.300 -0.005 0.000 0.984 47 D CA 1.608 55.604 54.000 -0.007 0.000 0.834 47 D CB -0.126 40.669 40.800 -0.009 0.000 0.955 47 D HN 0.490 nan 8.370 nan 0.000 0.465 48 K N 0.776 121.174 120.400 -0.003 0.000 2.097 48 K HA -0.034 4.286 4.320 -0.001 0.000 0.205 48 K C 1.931 178.531 176.600 0.001 0.000 1.050 48 K CA 1.314 57.601 56.287 -0.000 0.000 0.938 48 K CB -0.017 32.484 32.500 0.002 0.000 0.718 48 K HN 0.021 nan 8.250 nan 0.000 0.442 49 A N 0.920 123.742 122.820 0.002 0.000 1.929 49 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 49 A C 1.946 179.512 177.584 -0.030 0.000 1.176 49 A CA 0.948 52.978 52.037 -0.011 0.000 0.628 49 A CB -0.217 18.774 19.000 -0.016 0.000 0.816 49 A HN 0.317 nan 8.150 nan 0.000 0.444 50 I N -1.472 119.083 120.570 -0.024 0.000 3.035 50 I HA 0.127 4.296 4.170 -0.001 0.000 0.271 50 I C 1.787 177.896 176.117 -0.012 0.000 1.190 50 I CA 1.294 62.581 61.300 -0.022 0.000 1.472 50 I CB -1.325 36.665 38.000 -0.017 0.000 1.116 50 I HN 0.512 nan 8.210 nan 0.000 0.443 51 G N 2.686 111.481 108.800 -0.009 0.000 2.142 51 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.225 51 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.225 51 G C 0.363 175.260 174.900 -0.005 0.000 1.015 51 G CA 0.423 45.519 45.100 -0.006 0.000 0.716 51 G HN 0.603 nan 8.290 nan 0.000 0.508 52 R N -2.008 118.489 120.500 -0.005 0.000 2.728 52 R HA 0.507 4.846 4.340 -0.001 0.000 0.274 52 R C -1.149 175.148 176.300 -0.005 0.000 1.030 52 R CA -0.925 55.172 56.100 -0.004 0.000 0.876 52 R CB 0.214 30.512 30.300 -0.003 0.000 1.259 52 R HN 0.026 nan 8.270 nan 0.000 0.468 53 N N 0.568 119.266 118.700 -0.004 0.000 2.415 53 N HA 0.053 4.793 4.740 -0.001 0.000 0.250 53 N C 0.666 176.174 175.510 -0.004 0.000 1.127 53 N CA 0.254 53.301 53.050 -0.005 0.000 0.945 53 N CB 1.330 39.814 38.487 -0.005 0.000 1.196 53 N HN 0.676 nan 8.380 nan 0.000 0.499 54 T N 0.251 114.802 114.554 -0.004 0.000 3.031 54 T HA 0.040 4.389 4.350 -0.001 0.000 0.254 54 T C 0.869 175.569 174.700 0.001 0.000 1.060 54 T CA 0.164 62.264 62.100 -0.000 0.000 1.135 54 T CB -0.097 68.772 68.868 0.002 0.000 0.896 54 T HN 0.526 nan 8.240 nan 0.000 0.472 55 N N 0.785 119.482 118.700 -0.004 0.000 2.776 55 N HA -0.133 4.607 4.740 -0.001 0.000 0.249 55 N C 0.874 176.384 175.510 -0.001 0.000 1.111 55 N CA 1.438 54.485 53.050 -0.004 0.000 0.711 55 N CB -1.632 36.855 38.487 -0.000 0.000 1.065 55 N HN 1.149 nan 8.380 nan 0.000 0.556 56 G N -2.431 106.367 108.800 -0.003 0.000 2.166 56 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.260 56 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.260 56 G C -0.043 174.874 174.900 0.029 0.000 0.986 56 G CA 0.607 45.711 45.100 0.006 0.000 0.683 56 G HN 0.893 nan 8.290 nan 0.000 0.527 57 V N 1.590 121.519 119.914 0.025 0.000 2.656 57 V HA 0.796 4.916 4.120 -0.001 0.000 0.307 57 V C 0.481 176.591 176.094 0.028 0.000 1.051 57 V CA -0.420 61.900 62.300 0.033 0.000 0.893 57 V CB 1.922 33.761 31.823 0.027 0.000 0.999 57 V HN 0.692 nan 8.190 nan 0.000 0.426 58 I N 0.911 121.501 120.570 0.034 0.000 3.145 58 I HA 0.868 5.038 4.170 -0.001 0.000 0.313 58 I C 0.161 176.293 176.117 0.025 0.000 1.122 58 I CA -0.632 60.684 61.300 0.026 0.000 0.987 58 I CB 2.559 40.574 38.000 0.025 0.000 1.236 58 I HN 0.653 nan 8.210 nan 0.000 0.453 59 T N -0.933 113.633 114.554 0.019 0.000 2.881 59 T HA 0.283 4.632 4.350 -0.001 0.000 0.278 59 T C 0.819 175.533 174.700 0.022 0.000 0.982 59 T CA -0.389 61.722 62.100 0.018 0.000 0.989 59 T CB 1.742 70.617 68.868 0.013 0.000 1.058 59 T HN 0.936 nan 8.240 nan 0.000 0.529 60 K N 0.256 120.668 120.400 0.020 0.000 2.057 60 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 60 K C 1.485 178.102 176.600 0.028 0.000 1.049 60 K CA 1.945 58.246 56.287 0.022 0.000 0.931 60 K CB -0.461 32.048 32.500 0.015 0.000 0.714 60 K HN 0.649 nan 8.250 nan 0.000 0.440 61 D N 0.738 121.151 120.400 0.021 0.000 2.123 61 D HA -0.144 4.495 4.640 -0.001 0.000 0.196 61 D C 1.697 178.014 176.300 0.029 0.000 0.992 61 D CA 1.294 55.307 54.000 0.022 0.000 0.833 61 D CB 0.047 40.854 40.800 0.012 0.000 0.954 61 D HN 0.358 nan 8.370 nan 0.000 0.455 62 E N -0.058 120.156 120.200 0.023 0.000 2.077 62 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 62 E C 2.090 178.707 176.600 0.029 0.000 0.989 62 E CA 0.925 57.335 56.400 0.018 0.000 0.800 62 E CB -0.077 29.629 29.700 0.010 0.000 0.746 62 E HN 0.233 nan 8.360 nan 0.000 0.452 63 A N 1.224 124.069 122.820 0.043 0.000 1.902 63 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 63 A C 1.913 179.571 177.584 0.124 0.000 1.181 63 A CA 1.576 53.652 52.037 0.065 0.000 0.623 63 A CB -0.392 18.641 19.000 0.055 0.000 0.818 63 A HN 0.164 nan 8.150 nan 0.000 0.443 64 E N -0.754 119.522 120.200 0.126 0.000 2.150 64 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 64 E C 2.055 178.770 176.600 0.191 0.000 0.985 64 E CA 1.209 57.730 56.400 0.202 0.000 0.814 64 E CB -0.053 29.725 29.700 0.130 0.000 0.752 64 E HN 0.655 nan 8.360 nan 0.000 0.466 65 K N 0.767 121.230 120.400 0.105 0.000 2.026 65 K HA -0.132 4.188 4.320 -0.001 0.000 0.208 65 K C 2.008 178.663 176.600 0.092 0.000 1.048 65 K CA 0.967 57.298 56.287 0.073 0.000 0.929 65 K CB -0.013 32.506 32.500 0.031 0.000 0.713 65 K HN 0.066 nan 8.250 nan 0.000 0.439 66 L N 0.087 121.353 121.223 0.072 0.000 2.083 66 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 66 L C 2.363 179.382 176.870 0.247 0.000 1.083 66 L CA 1.282 56.146 54.840 0.040 0.000 0.752 66 L CB -0.481 41.492 42.059 -0.142 0.000 0.899 66 L HN 0.263 nan 8.230 nan 0.000 0.433 67 F N 1.025 121.058 119.950 0.138 0.000 2.095 67 F HA -0.281 4.245 4.527 -0.001 0.000 0.298 67 F C 2.527 178.504 175.800 0.295 0.000 1.104 67 F CA 1.289 59.436 58.000 0.245 0.000 1.232 67 F CB -0.012 39.125 39.000 0.228 0.000 0.987 67 F HN 0.168 nan 8.300 nan 0.000 0.475 68 N N 0.572 119.398 118.700 0.210 0.000 2.120 68 N HA -0.212 4.527 4.740 -0.001 0.000 0.188 68 N C 1.706 177.280 175.510 0.108 0.000 1.024 68 N CA 1.586 54.719 53.050 0.138 0.000 0.852 68 N CB -0.593 37.943 38.487 0.082 0.000 1.003 68 N HN 0.514 nan 8.380 nan 0.000 0.424 69 Q N 0.357 120.223 119.800 0.110 0.000 2.124 69 Q HA -0.120 4.219 4.340 -0.001 0.000 0.202 69 Q C 1.117 177.176 176.000 0.099 0.000 0.977 69 Q CA 1.150 57.004 55.803 0.085 0.000 0.850 69 Q CB 0.007 28.787 28.738 0.071 0.000 0.901 69 Q HN 0.341 nan 8.270 nan 0.000 0.429 70 D N -0.249 120.252 120.400 0.168 0.000 2.117 70 D HA -0.112 4.528 4.640 -0.001 0.000 0.198 70 D C 1.946 178.361 176.300 0.191 0.000 0.982 70 D CA 0.863 54.978 54.000 0.191 0.000 0.828 70 D CB -0.102 40.883 40.800 0.310 0.000 0.967 70 D HN 0.050 nan 8.370 nan 0.000 0.464 71 V N 0.957 120.934 119.914 0.105 0.000 2.358 71 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 71 V C 2.085 178.155 176.094 -0.041 0.000 1.047 71 V CA 1.759 64.012 62.300 -0.079 0.000 1.035 71 V CB -0.430 31.032 31.823 -0.601 0.000 0.658 71 V HN 0.085 nan 8.190 nan 0.000 0.452 72 D N 0.236 120.636 120.400 0.000 0.000 2.097 72 D HA -0.161 4.479 4.640 -0.001 0.000 0.195 72 D C 2.146 178.446 176.300 0.001 0.000 0.989 72 D CA 1.521 55.527 54.000 0.009 0.000 0.827 72 D CB -0.163 40.656 40.800 0.032 0.000 0.966 72 D HN 0.366 nan 8.370 nan 0.000 0.456 73 A N 0.423 123.252 122.820 0.015 0.000 1.908 73 A HA -0.043 4.277 4.320 -0.001 0.000 0.218 73 A C 2.347 179.922 177.584 -0.015 0.000 1.181 73 A CA 2.290 54.327 52.037 -0.000 0.000 0.627 73 A CB -1.097 17.905 19.000 0.004 0.000 0.818 73 A HN 0.336 nan 8.150 nan 0.000 0.445 74 A N -0.570 122.255 122.820 0.007 0.000 1.877 74 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 74 A C 2.242 179.800 177.584 -0.043 0.000 1.186 74 A CA 1.816 53.858 52.037 0.008 0.000 0.620 74 A CB -1.062 17.998 19.000 0.099 0.000 0.822 74 A HN 0.416 nan 8.150 nan 0.000 0.443 75 V N 0.680 120.559 119.914 -0.058 0.000 2.287 75 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 75 V C 2.745 178.749 176.094 -0.150 0.000 1.053 75 V CA 2.242 64.468 62.300 -0.124 0.000 1.027 75 V CB -0.860 30.913 31.823 -0.084 0.000 0.646 75 V HN 0.501 nan 8.190 nan 0.000 0.447 76 R N 0.401 120.848 120.500 -0.089 0.000 2.092 76 R HA -0.073 4.266 4.340 -0.001 0.000 0.231 76 R C 2.477 178.727 176.300 -0.083 0.000 1.119 76 R CA 1.454 57.506 56.100 -0.080 0.000 0.970 76 R CB -1.273 28.999 30.300 -0.046 0.000 0.864 76 R HN 0.580 nan 8.270 nan 0.000 0.440 77 G N 1.648 110.406 108.800 -0.071 0.000 2.440 77 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.218 77 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.218 77 G C 1.624 176.474 174.900 -0.083 0.000 1.154 77 G CA 0.485 45.547 45.100 -0.064 0.000 0.767 77 G HN 0.185 nan 8.290 nan 0.000 0.552 78 I N 0.441 120.936 120.570 -0.124 0.000 2.127 78 I HA -0.169 4.000 4.170 -0.001 0.000 0.241 78 I C 2.679 178.693 176.117 -0.172 0.000 1.075 78 I CA 0.931 62.134 61.300 -0.162 0.000 1.334 78 I CB -0.220 37.603 38.000 -0.294 0.000 1.040 78 I HN 0.129 nan 8.210 nan 0.000 0.405 79 L N 0.052 121.146 121.223 -0.215 0.000 2.265 79 L HA -0.163 4.177 4.340 -0.001 0.000 0.215 79 L C 2.456 179.278 176.870 -0.081 0.000 1.117 79 L CA 0.972 55.717 54.840 -0.159 0.000 0.782 79 L CB -0.567 41.399 42.059 -0.155 0.000 0.914 79 L HN 0.243 nan 8.230 nan 0.000 0.441 80 R N -0.673 119.784 120.500 -0.071 0.000 2.254 80 R HA 0.089 4.428 4.340 -0.001 0.000 0.195 80 R C 0.653 176.933 176.300 -0.033 0.000 0.957 80 R CA -0.026 56.048 56.100 -0.043 0.000 1.024 80 R CB -0.354 29.923 30.300 -0.038 0.000 0.952 80 R HN 0.249 nan 8.270 nan 0.000 0.484 81 N N 1.422 120.099 118.700 -0.038 0.000 2.430 81 N HA 0.085 4.824 4.740 -0.001 0.000 0.265 81 N C 0.564 176.067 175.510 -0.011 0.000 1.100 81 N CA 0.138 53.174 53.050 -0.023 0.000 0.961 81 N CB 1.665 40.138 38.487 -0.024 0.000 1.075 81 N HN 0.031 nan 8.380 nan 0.000 0.478 82 A N 4.953 127.770 122.820 -0.004 0.000 2.019 82 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 82 A C 1.909 179.499 177.584 0.010 0.000 1.164 82 A CA 1.201 53.240 52.037 0.003 0.000 0.644 82 A CB -0.032 18.969 19.000 0.002 0.000 0.805 82 A HN 0.730 nan 8.150 nan 0.000 0.449 83 K N -0.696 119.710 120.400 0.010 0.000 2.211 83 K HA 0.170 4.489 4.320 -0.001 0.000 0.201 83 K C 1.701 178.316 176.600 0.025 0.000 1.052 83 K CA 0.688 56.986 56.287 0.017 0.000 0.973 83 K CB -0.141 32.370 32.500 0.019 0.000 0.766 83 K HN 0.500 nan 8.250 nan 0.000 0.466 84 L N 0.880 122.116 121.223 0.021 0.000 2.127 84 L HA -0.018 4.321 4.340 -0.001 0.000 0.203 84 L C 2.590 179.500 176.870 0.068 0.000 1.080 84 L CA 0.750 55.612 54.840 0.037 0.000 0.768 84 L CB -0.428 41.639 42.059 0.013 0.000 0.924 84 L HN 0.074 nan 8.230 nan 0.000 0.444 85 K N 0.763 121.184 120.400 0.035 0.000 2.059 85 K HA -0.199 4.120 4.320 -0.001 0.000 0.212 85 K C -0.541 176.129 176.600 0.116 0.000 1.050 85 K CA 1.982 58.301 56.287 0.054 0.000 0.927 85 K CB -0.840 31.669 32.500 0.015 0.000 0.714 85 K HN 0.201 nan 8.250 nan 0.000 0.447 86 P HA -0.084 nan 4.420 nan 0.000 0.219 86 P C 1.484 178.840 177.300 0.093 0.000 1.150 86 P CA 0.861 64.007 63.100 0.077 0.000 0.814 86 P CB 0.024 31.751 31.700 0.045 0.000 0.787 87 V N -0.926 119.050 119.914 0.103 0.000 2.270 87 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 87 V C 2.474 178.658 176.094 0.150 0.000 1.043 87 V CA 1.672 64.035 62.300 0.104 0.000 1.014 87 V CB -1.558 30.320 31.823 0.090 0.000 0.645 87 V HN -0.019 nan 8.190 nan 0.000 0.447 88 Y N 1.436 121.765 120.300 0.049 0.000 2.151 88 Y HA -0.293 4.256 4.550 -0.002 0.000 0.284 88 Y C 2.394 178.325 175.900 0.052 0.000 1.166 88 Y CA 2.167 60.301 58.100 0.057 0.000 1.163 88 Y CB -0.270 38.214 38.460 0.040 0.000 0.974 88 Y HN 0.303 nan 8.280 nan 0.000 0.511 89 D N -0.874 119.673 120.400 0.245 0.000 2.218 89 D HA -0.150 4.489 4.640 -0.001 0.000 0.204 89 D C 2.280 178.609 176.300 0.047 0.000 0.976 89 D CA 1.554 55.638 54.000 0.141 0.000 0.853 89 D CB -0.348 40.531 40.800 0.131 0.000 0.939 89 D HN 0.495 nan 8.370 nan 0.000 0.481 90 S N -0.802 114.928 115.700 0.049 0.000 2.558 90 S HA 0.073 4.542 4.470 -0.001 0.000 0.217 90 S C 0.974 175.601 174.600 0.046 0.000 0.975 90 S CA -0.213 58.013 58.200 0.043 0.000 0.912 90 S CB 0.003 63.233 63.200 0.051 0.000 0.776 90 S HN 0.068 nan 8.310 nan 0.000 0.526 91 L N 2.401 123.623 121.223 -0.002 0.000 2.399 91 L HA 0.440 4.779 4.340 -0.001 0.000 0.265 91 L C 0.291 177.116 176.870 -0.074 0.000 1.089 91 L CA -1.011 53.832 54.840 0.005 0.000 0.802 91 L CB 0.651 42.687 42.059 -0.038 0.000 1.180 91 L HN 0.304 nan 8.230 nan 0.000 0.454 92 D N 0.273 120.635 120.400 -0.064 0.000 2.384 92 D HA 0.239 4.878 4.640 -0.001 0.000 0.244 92 D C 0.904 177.108 176.300 -0.160 0.000 1.251 92 D CA -0.046 53.895 54.000 -0.099 0.000 0.961 92 D CB 0.802 41.541 40.800 -0.102 0.000 1.116 92 D HN 0.539 nan 8.370 nan 0.000 0.484 93 A N 0.053 122.793 122.820 -0.134 0.000 1.908 93 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 93 A C 2.155 179.629 177.584 -0.184 0.000 1.181 93 A CA 1.593 53.558 52.037 -0.121 0.000 0.627 93 A CB -1.068 17.911 19.000 -0.035 0.000 0.818 93 A HN 0.427 nan 8.150 nan 0.000 0.445 94 V N 0.057 119.786 119.914 -0.308 0.000 2.307 94 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 94 V C 2.573 178.336 176.094 -0.551 0.000 1.045 94 V CA 2.120 64.054 62.300 -0.609 0.000 1.024 94 V CB -0.865 30.473 31.823 -0.809 0.000 0.651 94 V HN 0.533 nan 8.190 nan 0.000 0.449 95 R N -0.051 120.205 120.500 -0.408 0.000 2.120 95 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 95 R C 2.478 178.668 176.300 -0.182 0.000 1.123 95 R CA 1.138 57.059 56.100 -0.298 0.000 0.975 95 R CB -0.375 29.842 30.300 -0.137 0.000 0.866 95 R HN 0.495 nan 8.270 nan 0.000 0.446 96 R N 0.548 120.918 120.500 -0.217 0.000 2.096 96 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 96 R C 2.338 178.598 176.300 -0.067 0.000 1.127 96 R CA 1.351 57.307 56.100 -0.239 0.000 0.968 96 R CB -0.356 29.658 30.300 -0.476 0.000 0.861 96 R HN 0.207 nan 8.270 nan 0.000 0.440 97 A N 1.315 124.065 122.820 -0.117 0.000 1.933 97 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 97 A C 2.369 179.876 177.584 -0.129 0.000 1.175 97 A CA 1.584 53.594 52.037 -0.046 0.000 0.628 97 A CB -0.494 18.564 19.000 0.096 0.000 0.814 97 A HN 0.386 nan 8.150 nan 0.000 0.444 98 A N -0.632 121.984 122.820 -0.339 0.000 1.933 98 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 98 A C 2.102 179.539 177.584 -0.245 0.000 1.175 98 A CA 1.667 53.382 52.037 -0.537 0.000 0.628 98 A CB -0.518 17.631 19.000 -1.419 0.000 0.814 98 A HN 0.596 nan 8.150 nan 0.000 0.444 99 L N -0.053 121.195 121.223 0.042 0.000 2.056 99 L HA -0.054 4.285 4.340 -0.001 0.000 0.207 99 L C 2.207 179.171 176.870 0.158 0.000 1.078 99 L CA 1.559 56.568 54.840 0.282 0.000 0.749 99 L CB -0.374 41.900 42.059 0.357 0.000 0.901 99 L HN 0.436 nan 8.230 nan 0.000 0.433 100 I N -0.380 120.272 120.570 0.137 0.000 2.226 100 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 100 I C 2.383 178.558 176.117 0.095 0.000 1.100 100 I CA 1.351 62.712 61.300 0.101 0.000 1.374 100 I CB -0.660 37.381 38.000 0.069 0.000 1.057 100 I HN 0.439 nan 8.210 nan 0.000 0.413 101 N N 1.481 120.219 118.700 0.063 0.000 2.036 101 N HA -0.220 4.519 4.740 -0.001 0.000 0.195 101 N C 1.966 177.585 175.510 0.181 0.000 1.037 101 N CA 1.934 55.050 53.050 0.111 0.000 0.855 101 N CB -0.146 38.394 38.487 0.089 0.000 1.033 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N -0.021 119.631 119.600 0.085 0.000 2.159 102 M HA -0.127 4.352 4.480 -0.001 0.000 0.263 102 M C 2.208 178.486 176.300 -0.037 0.000 1.063 102 M CA 0.993 56.260 55.300 -0.055 0.000 1.110 102 M CB -0.082 32.361 32.600 -0.263 0.000 1.374 102 M HN -0.035 nan 8.290 nan 0.000 0.411 103 V N -0.244 119.683 119.914 0.021 0.000 2.358 103 V HA -0.264 3.855 4.120 -0.001 0.000 0.246 103 V C 2.079 178.222 176.094 0.082 0.000 1.047 103 V CA 1.782 64.093 62.300 0.019 0.000 1.035 103 V CB -0.749 31.084 31.823 0.016 0.000 0.658 103 V HN 0.380 nan 8.190 nan 0.000 0.452 104 F N 0.586 120.534 119.950 -0.004 0.000 2.134 104 F HA -0.239 4.287 4.527 -0.002 0.000 0.299 104 F C 2.582 178.408 175.800 0.043 0.000 1.097 104 F CA 2.340 60.346 58.000 0.011 0.000 1.264 104 F CB -0.160 38.856 39.000 0.027 0.000 1.001 104 F HN 0.110 nan 8.300 nan 0.000 0.479 105 Q N -0.005 119.997 119.800 0.336 0.000 2.083 105 Q HA -0.161 4.179 4.340 -0.001 0.000 0.198 105 Q C 1.689 177.763 176.000 0.124 0.000 0.969 105 Q CA 1.931 57.915 55.803 0.301 0.000 0.838 105 Q CB -0.021 28.954 28.738 0.394 0.000 0.900 105 Q HN 0.612 nan 8.270 nan 0.000 0.436 106 M N -2.771 116.848 119.600 0.033 0.000 2.414 106 M HA 0.417 4.896 4.480 -0.001 0.000 0.357 106 M C 0.267 176.555 176.300 -0.019 0.000 1.059 106 M CA 0.307 55.612 55.300 0.009 0.000 0.959 106 M CB 1.489 34.081 32.600 -0.014 0.000 1.522 106 M HN 0.090 nan 8.290 nan 0.000 0.551 107 G N 2.808 111.584 108.800 -0.040 0.000 2.733 107 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.686 107 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.686 107 G C 0.150 175.026 174.900 -0.040 0.000 1.373 107 G CA 0.117 45.190 45.100 -0.046 0.000 0.838 107 G HN 0.806 nan 8.290 nan 0.000 0.588 108 E N -0.457 119.721 120.200 -0.036 0.000 2.118 108 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 108 E C 2.169 178.759 176.600 -0.015 0.000 0.992 108 E CA 2.136 58.518 56.400 -0.030 0.000 0.804 108 E CB -0.390 29.291 29.700 -0.031 0.000 0.741 108 E HN 0.537 nan 8.360 nan 0.000 0.458 109 T N 0.518 115.067 114.554 -0.008 0.000 2.737 109 T HA -0.070 4.279 4.350 -0.001 0.000 0.265 109 T C 1.942 176.665 174.700 0.037 0.000 1.038 109 T CA 1.300 63.407 62.100 0.012 0.000 1.144 109 T CB -0.746 68.126 68.868 0.008 0.000 0.866 109 T HN 0.487 nan 8.240 nan 0.000 0.434 110 G N 1.348 110.170 108.800 0.036 0.000 2.446 110 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 110 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 110 G C 1.711 176.679 174.900 0.114 0.000 1.168 110 G CA 1.089 46.242 45.100 0.088 0.000 0.771 110 G HN 0.441 nan 8.290 nan 0.000 0.551 111 V N 1.666 121.554 119.914 -0.045 0.000 2.343 111 V HA -0.110 4.010 4.120 -0.001 0.000 0.247 111 V C 3.316 179.422 176.094 0.019 0.000 1.051 111 V CA 1.883 64.088 62.300 -0.158 0.000 1.036 111 V CB -1.018 30.673 31.823 -0.220 0.000 0.654 111 V HN 0.466 nan 8.190 nan 0.000 0.451 112 A N 0.739 123.582 122.820 0.038 0.000 2.076 112 A HA -0.089 4.231 4.320 -0.001 0.000 0.220 112 A C 2.251 179.899 177.584 0.107 0.000 1.160 112 A CA 1.671 53.742 52.037 0.056 0.000 0.653 112 A CB -0.964 18.054 19.000 0.030 0.000 0.801 112 A HN 0.576 nan 8.150 nan 0.000 0.455 113 G N -1.966 106.937 108.800 0.171 0.000 2.744 113 G HA2 0.077 4.036 3.960 -0.001 0.000 0.211 113 G HA3 0.077 4.036 3.960 -0.001 0.000 0.211 113 G C 0.549 175.550 174.900 0.169 0.000 1.143 113 G CA -0.025 45.170 45.100 0.157 0.000 0.788 113 G HN 0.483 nan 8.290 nan 0.000 0.534 114 F N 1.926 121.859 119.950 -0.029 0.000 2.833 114 F HA 0.168 4.693 4.527 -0.002 0.000 0.327 114 F C 1.992 177.774 175.800 -0.030 0.000 1.184 114 F CA -0.600 57.384 58.000 -0.028 0.000 1.328 114 F CB 0.032 39.001 39.000 -0.051 0.000 1.440 114 F HN -0.047 nan 8.300 nan 0.000 0.569 115 T N -0.384 114.227 114.554 0.096 0.000 2.620 115 T HA -0.277 4.073 4.350 -0.001 0.000 0.267 115 T C 1.974 176.693 174.700 0.032 0.000 1.044 115 T CA 1.799 63.929 62.100 0.049 0.000 1.161 115 T CB -0.128 68.749 68.868 0.016 0.000 0.862 115 T HN 0.407 nan 8.240 nan 0.000 0.438 116 N N 1.005 119.715 118.700 0.016 0.000 2.142 116 N HA -0.035 4.705 4.740 -0.001 0.000 0.186 116 N C 2.205 177.723 175.510 0.013 0.000 1.023 116 N CA 1.220 54.272 53.050 0.004 0.000 0.852 116 N CB -0.516 37.963 38.487 -0.013 0.000 0.998 116 N HN 0.333 nan 8.380 nan 0.000 0.424 117 S N 1.539 117.270 115.700 0.052 0.000 2.383 117 S HA 0.040 4.509 4.470 -0.001 0.000 0.227 117 S C 2.211 176.801 174.600 -0.017 0.000 1.026 117 S CA 0.518 58.741 58.200 0.039 0.000 0.981 117 S CB -0.274 62.997 63.200 0.119 0.000 0.818 117 S HN 0.231 nan 8.310 nan 0.000 0.472 118 L N 1.234 122.462 121.223 0.007 0.000 2.042 118 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 118 L C 2.842 179.695 176.870 -0.027 0.000 1.076 118 L CA 1.400 56.229 54.840 -0.018 0.000 0.749 118 L CB -0.506 41.562 42.059 0.016 0.000 0.893 118 L HN 0.271 nan 8.230 nan 0.000 0.432 119 R N 0.408 120.895 120.500 -0.021 0.000 2.073 119 R HA -0.178 4.162 4.340 -0.001 0.000 0.234 119 R C 2.297 178.558 176.300 -0.065 0.000 1.134 119 R CA 1.705 57.784 56.100 -0.035 0.000 0.952 119 R CB -0.197 30.087 30.300 -0.026 0.000 0.850 119 R HN 0.296 nan 8.270 nan 0.000 0.433 120 M N 0.494 120.053 119.600 -0.068 0.000 2.159 120 M HA -0.154 4.326 4.480 -0.001 0.000 0.263 120 M C 2.277 178.481 176.300 -0.160 0.000 1.063 120 M CA 1.459 56.695 55.300 -0.107 0.000 1.110 120 M CB -0.159 32.395 32.600 -0.076 0.000 1.374 120 M HN 0.168 nan 8.290 nan 0.000 0.411 121 L N -0.451 120.707 121.223 -0.107 0.000 2.046 121 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 121 L C 2.635 179.447 176.870 -0.096 0.000 1.077 121 L CA 1.456 56.261 54.840 -0.059 0.000 0.747 121 L CB -0.655 41.372 42.059 -0.053 0.000 0.896 121 L HN 0.393 nan 8.230 nan 0.000 0.432 122 Q N -0.123 119.634 119.800 -0.071 0.000 2.135 122 Q HA -0.246 4.094 4.340 -0.001 0.000 0.204 122 Q C 1.957 177.880 176.000 -0.128 0.000 0.981 122 Q CA 1.474 57.243 55.803 -0.057 0.000 0.856 122 Q CB 0.109 28.826 28.738 -0.034 0.000 0.902 122 Q HN 0.538 nan 8.270 nan 0.000 0.425 123 Q N -0.248 119.443 119.800 -0.183 0.000 2.444 123 Q HA 0.005 4.344 4.340 -0.001 0.000 0.206 123 Q C -0.404 175.365 176.000 -0.386 0.000 0.948 123 Q CA 0.227 55.899 55.803 -0.219 0.000 0.946 123 Q CB 0.434 29.066 28.738 -0.177 0.000 1.027 123 Q HN 0.209 nan 8.270 nan 0.000 0.513 124 K N 0.029 120.028 120.400 -0.668 0.000 3.230 124 K HA -0.195 4.124 4.320 -0.001 0.000 0.285 124 K C -0.584 175.195 176.600 -1.367 0.000 1.196 124 K CA 0.610 56.064 56.287 -1.388 0.000 0.838 124 K CB -1.405 30.606 32.500 -0.815 0.000 1.262 124 K HN 0.246 nan 8.250 nan 0.000 0.492 125 R N 0.390 120.407 120.500 -0.804 0.000 3.570 125 R HA 0.116 4.455 4.340 -0.001 0.000 0.233 125 R C 0.782 176.930 176.300 -0.253 0.000 1.492 125 R CA -0.329 55.505 56.100 -0.443 0.000 1.504 125 R CB -0.285 29.869 30.300 -0.243 0.000 1.314 125 R HN 0.267 nan 8.270 nan 0.000 0.687 126 W N 0.616 121.917 121.300 0.001 0.000 2.318 126 W HA -0.218 4.443 4.660 0.000 0.000 0.313 126 W C 1.213 177.746 176.519 0.023 0.000 1.221 126 W CA 0.531 57.886 57.345 0.017 0.000 1.266 126 W CB -0.058 29.421 29.460 0.032 0.000 1.150 126 W HN 0.363 nan 8.180 nan 0.000 0.496 127 D N 0.092 120.628 120.400 0.226 0.000 2.144 127 D HA -0.137 4.502 4.640 -0.001 0.000 0.200 127 D C 1.808 178.159 176.300 0.086 0.000 0.978 127 D CA 1.458 55.541 54.000 0.139 0.000 0.833 127 D CB -0.498 40.360 40.800 0.098 0.000 0.961 127 D HN 0.331 nan 8.370 nan 0.000 0.470 128 E N 0.574 120.804 120.200 0.050 0.000 2.107 128 E HA -0.037 4.312 4.350 -0.001 0.000 0.191 128 E C 2.072 178.690 176.600 0.031 0.000 0.982 128 E CA 0.902 57.314 56.400 0.020 0.000 0.809 128 E CB -0.041 29.649 29.700 -0.016 0.000 0.756 128 E HN 0.189 nan 8.360 nan 0.000 0.459 129 A N 1.628 124.476 122.820 0.047 0.000 1.930 129 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 129 A C 2.400 180.038 177.584 0.090 0.000 1.175 129 A CA 1.487 53.553 52.037 0.049 0.000 0.627 129 A CB -0.574 18.456 19.000 0.049 0.000 0.815 129 A HN 0.280 nan 8.150 nan 0.000 0.443 130 A N -0.469 122.427 122.820 0.126 0.000 1.877 130 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 130 A C 2.229 179.858 177.584 0.075 0.000 1.186 130 A CA 1.834 53.956 52.037 0.142 0.000 0.620 130 A CB -0.957 18.131 19.000 0.148 0.000 0.822 130 A HN 0.380 nan 8.150 nan 0.000 0.443 131 V N 1.091 121.030 119.914 0.041 0.000 2.343 131 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 131 V C 2.499 178.588 176.094 -0.008 0.000 1.051 131 V CA 2.157 64.453 62.300 -0.007 0.000 1.036 131 V CB -0.941 30.878 31.823 -0.006 0.000 0.654 131 V HN 0.742 nan 8.190 nan 0.000 0.451 132 N N 0.156 118.872 118.700 0.027 0.000 2.120 132 N HA -0.135 4.604 4.740 -0.001 0.000 0.188 132 N C 1.927 177.497 175.510 0.101 0.000 1.024 132 N CA 1.378 54.451 53.050 0.038 0.000 0.852 132 N CB -0.070 38.440 38.487 0.038 0.000 1.003 132 N HN 0.420 nan 8.380 nan 0.000 0.424 133 L N 0.916 122.246 121.223 0.178 0.000 2.079 133 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 133 L C 2.549 179.631 176.870 0.355 0.000 1.081 133 L CA 1.255 56.326 54.840 0.385 0.000 0.752 133 L CB -0.426 41.910 42.059 0.460 0.000 0.896 133 L HN 0.194 nan 8.230 nan 0.000 0.433 134 A N -0.430 122.412 122.820 0.036 0.000 2.067 134 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 134 A C 1.388 178.820 177.584 -0.253 0.000 1.158 134 A CA 0.931 52.727 52.037 -0.401 0.000 0.661 134 A CB -0.275 18.299 19.000 -0.710 0.000 0.801 134 A HN 0.289 nan 8.150 nan 0.000 0.452 135 K N 1.717 122.084 120.400 -0.055 0.000 2.502 135 K HA 0.234 4.553 4.320 -0.001 0.000 0.244 135 K C -0.609 176.022 176.600 0.052 0.000 1.249 135 K CA 0.259 56.538 56.287 -0.012 0.000 1.193 135 K CB -0.202 32.282 32.500 -0.027 0.000 1.674 135 K HN 0.521 nan 8.250 nan 0.000 0.302 136 S N -1.170 114.623 115.700 0.155 0.000 2.570 136 S HA 0.279 4.748 4.470 -0.001 0.000 0.270 136 S C 0.538 175.301 174.600 0.271 0.000 1.149 136 S CA -1.164 57.159 58.200 0.205 0.000 0.837 136 S CB 2.033 65.490 63.200 0.428 0.000 1.124 136 S HN 0.472 nan 8.310 nan 0.000 0.465 137 R N -0.186 120.452 120.500 0.230 0.000 2.096 137 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 137 R C 1.866 178.346 176.300 0.299 0.000 1.127 137 R CA 1.995 58.223 56.100 0.214 0.000 0.968 137 R CB -0.489 29.916 30.300 0.175 0.000 0.861 137 R HN 0.792 nan 8.270 nan 0.000 0.440 138 W N 0.762 122.194 121.300 0.219 0.000 2.317 138 W HA -0.323 4.337 4.660 0.000 0.000 0.318 138 W C 1.889 178.531 176.519 0.205 0.000 1.227 138 W CA 1.998 59.484 57.345 0.235 0.000 1.269 138 W CB -1.043 28.632 29.460 0.359 0.000 1.155 138 W HN 0.210 nan 8.180 nan 0.000 0.484 139 Y N 1.648 121.927 120.300 -0.035 0.000 2.145 139 Y HA -0.247 4.302 4.550 -0.001 0.000 0.286 139 Y C 2.196 177.997 175.900 -0.164 0.000 1.145 139 Y CA 2.769 60.682 58.100 -0.312 0.000 1.148 139 Y CB -1.028 37.361 38.460 -0.117 0.000 0.981 139 Y HN 0.043 nan 8.280 nan 0.000 0.507 140 N N -0.521 118.214 118.700 0.057 0.000 2.223 140 N HA -0.186 4.553 4.740 -0.001 0.000 0.185 140 N C 1.667 177.120 175.510 -0.094 0.000 1.016 140 N CA 1.396 54.436 53.050 -0.016 0.000 0.863 140 N CB -0.099 38.446 38.487 0.097 0.000 0.983 140 N HN 0.352 nan 8.380 nan 0.000 0.429 141 Q N -0.454 119.313 119.800 -0.054 0.000 2.096 141 Q HA 0.054 4.393 4.340 -0.001 0.000 0.197 141 Q C 0.492 176.427 176.000 -0.108 0.000 0.964 141 Q CA 1.134 56.909 55.803 -0.046 0.000 0.838 141 Q CB -0.099 28.656 28.738 0.029 0.000 0.906 141 Q HN 0.449 nan 8.270 nan 0.000 0.444 142 T N -1.932 112.511 114.554 -0.185 0.000 3.410 142 T HA 0.298 4.647 4.350 -0.001 0.000 0.328 142 T C -2.336 172.118 174.700 -0.410 0.000 1.567 142 T CA -1.572 60.394 62.100 -0.225 0.000 1.626 142 T CB 1.410 70.201 68.868 -0.129 0.000 0.939 142 T HN -0.098 nan 8.240 nan 0.000 0.656 143 P HA -0.112 nan 4.420 nan 0.000 0.215 143 P C 1.291 178.306 177.300 -0.476 0.000 1.153 143 P CA 1.146 63.813 63.100 -0.722 0.000 0.853 143 P CB 0.206 31.516 31.700 -0.649 0.000 0.788 144 N N -0.072 118.446 118.700 -0.303 0.000 2.106 144 N HA -0.151 4.588 4.740 -0.001 0.000 0.188 144 N C 1.982 177.372 175.510 -0.199 0.000 1.029 144 N CA 1.185 54.107 53.050 -0.214 0.000 0.848 144 N CB -0.774 37.617 38.487 -0.160 0.000 1.007 144 N HN 0.149 nan 8.380 nan 0.000 0.423 145 R N 1.234 121.620 120.500 -0.189 0.000 2.073 145 R HA 0.043 4.383 4.340 -0.001 0.000 0.234 145 R C 2.043 178.265 176.300 -0.130 0.000 1.134 145 R CA 1.716 57.749 56.100 -0.113 0.000 0.952 145 R CB -0.732 29.534 30.300 -0.058 0.000 0.850 145 R HN 0.122 nan 8.270 nan 0.000 0.433 146 A N 1.097 123.694 122.820 -0.372 0.000 1.917 146 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 146 A C 2.033 179.487 177.584 -0.217 0.000 1.182 146 A CA 2.015 53.662 52.037 -0.651 0.000 0.633 146 A CB -0.540 17.680 19.000 -1.300 0.000 0.819 146 A HN 0.489 nan 8.150 nan 0.000 0.448 147 K N -0.733 119.582 120.400 -0.141 0.000 2.097 147 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 147 K C 2.282 178.874 176.600 -0.015 0.000 1.049 147 K CA 1.352 57.634 56.287 -0.008 0.000 0.933 147 K CB -0.196 32.289 32.500 -0.026 0.000 0.717 147 K HN 0.426 nan 8.250 nan 0.000 0.442 148 R N 0.513 120.964 120.500 -0.081 0.000 2.081 148 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 148 R C 2.342 178.687 176.300 0.074 0.000 1.131 148 R CA 1.218 57.233 56.100 -0.142 0.000 0.960 148 R CB -0.457 29.570 30.300 -0.455 0.000 0.856 148 R HN 0.015 nan 8.270 nan 0.000 0.436 149 V N 1.469 121.492 119.914 0.182 0.000 2.358 149 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 149 V C 2.294 178.504 176.094 0.193 0.000 1.047 149 V CA 1.603 64.038 62.300 0.226 0.000 1.035 149 V CB -0.358 31.716 31.823 0.418 0.000 0.658 149 V HN 0.265 nan 8.190 nan 0.000 0.452 150 I N 0.034 120.795 120.570 0.320 0.000 2.226 150 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 150 I C 2.512 178.769 176.117 0.234 0.000 1.100 150 I CA 1.832 63.361 61.300 0.382 0.000 1.374 150 I CB -0.635 37.550 38.000 0.307 0.000 1.057 150 I HN 0.310 nan 8.210 nan 0.000 0.413 151 T N -0.009 114.619 114.554 0.123 0.000 2.833 151 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 151 T C 1.873 176.579 174.700 0.010 0.000 1.054 151 T CA 1.860 63.997 62.100 0.062 0.000 1.135 151 T CB -0.294 68.589 68.868 0.025 0.000 0.869 151 T HN 0.385 nan 8.240 nan 0.000 0.466 152 T N 1.403 115.946 114.554 -0.019 0.000 2.746 152 T HA 0.001 4.350 4.350 -0.001 0.000 0.267 152 T C 1.573 176.124 174.700 -0.248 0.000 1.039 152 T CA 1.047 63.044 62.100 -0.172 0.000 1.142 152 T CB -0.491 68.259 68.868 -0.197 0.000 0.866 152 T HN 0.403 nan 8.240 nan 0.000 0.444 153 F N 0.795 120.690 119.950 -0.091 0.000 2.206 153 F HA 0.059 4.586 4.527 -0.000 0.000 0.298 153 F C 2.814 178.480 175.800 -0.223 0.000 1.090 153 F CA 0.635 58.550 58.000 -0.142 0.000 1.323 153 F CB -0.051 38.975 39.000 0.045 0.000 1.028 153 F HN -0.061 nan 8.300 nan 0.000 0.492 154 R N 0.019 120.585 120.500 0.111 0.000 2.075 154 R HA -0.147 4.193 4.340 -0.001 0.000 0.232 154 R C 2.262 178.486 176.300 -0.127 0.000 1.126 154 R CA 2.004 58.144 56.100 0.066 0.000 0.963 154 R CB -0.397 29.967 30.300 0.106 0.000 0.858 154 R HN 0.341 nan 8.270 nan 0.000 0.435 155 T N -4.435 110.023 114.554 -0.161 0.000 3.040 155 T HA 0.155 4.505 4.350 -0.001 0.000 0.252 155 T C 1.307 175.822 174.700 -0.308 0.000 1.064 155 T CA 0.630 62.615 62.100 -0.190 0.000 1.110 155 T CB 0.617 69.423 68.868 -0.104 0.000 0.921 155 T HN 0.378 nan 8.240 nan 0.000 0.480 156 G N 1.703 110.261 108.800 -0.404 0.000 2.153 156 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.252 156 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.252 156 G C 0.248 174.914 174.900 -0.391 0.000 0.994 156 G CA 0.899 45.729 45.100 -0.450 0.000 0.698 156 G HN 1.301 nan 8.290 nan 0.000 0.521 157 T N -4.644 109.705 114.554 -0.341 0.000 2.888 157 T HA 0.581 4.930 4.350 -0.001 0.000 0.288 157 T C 0.317 174.845 174.700 -0.287 0.000 1.063 157 T CA -0.528 61.399 62.100 -0.289 0.000 1.010 157 T CB 1.316 70.123 68.868 -0.101 0.000 1.214 157 T HN 0.313 nan 8.240 nan 0.000 0.533 158 W N 0.475 121.774 121.300 -0.001 0.000 3.400 158 W HA 0.248 4.908 4.660 -0.000 0.000 0.347 158 W C 0.822 177.399 176.519 0.097 0.000 1.218 158 W CA -0.595 56.784 57.345 0.057 0.000 1.837 158 W CB 0.069 29.544 29.460 0.025 0.000 1.067 158 W HN 0.731 nan 8.180 nan 0.000 0.701 159 D N 0.792 121.314 120.400 0.205 0.000 2.158 159 D HA -0.214 4.425 4.640 -0.001 0.000 0.197 159 D C 2.212 178.580 176.300 0.114 0.000 0.995 159 D CA 1.643 55.726 54.000 0.137 0.000 0.846 159 D CB -0.557 40.281 40.800 0.064 0.000 0.941 159 D HN 0.217 nan 8.370 nan 0.000 0.456 160 A N -0.480 122.401 122.820 0.103 0.000 2.121 160 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 160 A C 1.420 178.893 177.584 -0.184 0.000 1.154 160 A CA 0.863 52.862 52.037 -0.063 0.000 0.679 160 A CB -0.567 18.349 19.000 -0.139 0.000 0.795 160 A HN 0.297 nan 8.150 nan 0.000 0.458 161 Y N -0.464 119.900 120.300 0.107 0.000 2.458 161 Y HA 0.210 4.760 4.550 -0.001 0.000 0.254 161 Y C 0.495 176.421 175.900 0.043 0.000 1.120 161 Y CA -0.096 58.053 58.100 0.083 0.000 1.282 161 Y CB 0.355 38.888 38.460 0.121 0.000 1.109 161 Y HN 0.059 nan 8.280 nan 0.000 0.526 162 K N 1.658 122.161 120.400 0.171 0.000 2.276 162 K HA 0.135 4.454 4.320 -0.001 0.000 0.283 162 K C 0.028 176.658 176.600 0.050 0.000 1.044 162 K CA 0.297 56.642 56.287 0.097 0.000 0.944 162 K CB 0.452 33.008 32.500 0.093 0.000 1.012 162 K HN 0.217 nan 8.250 nan 0.000 0.472 163 N N -0.139 118.580 118.700 0.032 0.000 2.665 163 N HA -0.145 4.594 4.740 -0.001 0.000 0.159 163 N C 0.055 175.569 175.510 0.007 0.000 1.645 163 N CA 0.549 53.606 53.050 0.012 0.000 2.924 163 N CB -0.973 37.514 38.487 0.000 0.000 1.388 163 N HN 0.297 nan 8.380 nan 0.000 1.018 164 L N 0.000 121.232 121.223 0.015 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.849 54.840 0.014 0.000 0.813 164 L CB 0.000 42.069 42.059 0.017 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502