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 237l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRAI 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 0.000 175.758 176.300 -0.904 0.000 1.140 1 M CA 0.000 54.774 55.300 -0.877 0.000 0.988 1 M CB 0.000 31.728 32.600 -1.453 0.000 1.302 2 N N 2.226 120.491 118.700 -0.726 0.000 2.934 2 N HA 0.472 5.212 4.740 -0.001 0.000 0.253 2 N C -0.097 175.263 175.510 -0.250 0.000 1.466 2 N CA -0.694 52.156 53.050 -0.333 0.000 0.858 2 N CB 0.328 38.776 38.487 -0.065 0.000 1.459 2 N HN 0.627 nan 8.380 nan 0.000 0.532 3 I N -0.262 120.265 120.570 -0.071 0.000 2.194 3 I HA -0.093 4.076 4.170 -0.001 0.000 0.246 3 I C 1.155 177.116 176.117 -0.260 0.000 1.093 3 I CA 1.551 62.747 61.300 -0.174 0.000 1.355 3 I CB -0.498 37.360 38.000 -0.236 0.000 1.046 3 I HN 0.607 nan 8.210 nan 0.000 0.413 4 F N 0.837 120.709 119.950 -0.130 0.000 2.113 4 F HA -0.153 4.374 4.527 -0.001 0.000 0.297 4 F C 2.535 178.370 175.800 0.058 0.000 1.103 4 F CA 1.838 59.806 58.000 -0.055 0.000 1.248 4 F CB -0.722 38.221 39.000 -0.094 0.000 0.999 4 F HN 0.097 nan 8.300 nan 0.000 0.475 5 E N -0.186 120.078 120.200 0.106 0.000 2.106 5 E HA -0.248 4.101 4.350 -0.001 0.000 0.192 5 E C 2.206 178.742 176.600 -0.106 0.000 0.984 5 E CA 1.161 57.551 56.400 -0.017 0.000 0.806 5 E CB -0.251 29.361 29.700 -0.146 0.000 0.750 5 E HN 0.419 nan 8.360 nan 0.000 0.458 6 M N 0.664 120.120 119.600 -0.240 0.000 2.067 6 M HA -0.192 4.287 4.480 -0.001 0.000 0.260 6 M C 2.126 178.324 176.300 -0.171 0.000 1.069 6 M CA 1.559 56.628 55.300 -0.385 0.000 1.117 6 M CB -0.027 32.312 32.600 -0.435 0.000 1.334 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.270 120.889 121.223 -0.107 0.000 2.141 7 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 7 L C 2.592 179.418 176.870 -0.073 0.000 1.094 7 L CA 1.049 55.832 54.840 -0.095 0.000 0.763 7 L CB -0.558 41.372 42.059 -0.216 0.000 0.908 7 L HN 0.352 nan 8.230 nan 0.000 0.437 8 R N 0.700 121.186 120.500 -0.023 0.000 2.115 8 R HA -0.124 4.215 4.340 -0.001 0.000 0.230 8 R C 2.018 178.290 176.300 -0.047 0.000 1.111 8 R CA 1.433 57.467 56.100 -0.110 0.000 0.976 8 R CB -0.345 29.935 30.300 -0.033 0.000 0.870 8 R HN 0.271 nan 8.270 nan 0.000 0.445 9 I N 0.379 120.956 120.570 0.012 0.000 2.286 9 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 9 I C 1.417 177.586 176.117 0.085 0.000 1.104 9 I CA 1.388 62.729 61.300 0.067 0.000 1.397 9 I CB -0.223 37.873 38.000 0.160 0.000 1.072 9 I HN 0.187 nan 8.210 nan 0.000 0.417 10 D N 0.407 120.878 120.400 0.118 0.000 2.144 10 D HA -0.131 4.508 4.640 -0.001 0.000 0.200 10 D C 2.069 178.420 176.300 0.085 0.000 0.978 10 D CA 1.098 55.175 54.000 0.128 0.000 0.833 10 D CB -0.033 40.872 40.800 0.175 0.000 0.961 10 D HN 0.321 nan 8.370 nan 0.000 0.470 11 E N -0.044 120.183 120.200 0.045 0.000 2.364 11 E HA 0.217 4.566 4.350 -0.001 0.000 0.196 11 E C 1.351 177.959 176.600 0.013 0.000 0.990 11 E CA 0.471 56.913 56.400 0.069 0.000 0.886 11 E CB 0.736 30.482 29.700 0.077 0.000 0.866 11 E HN 0.191 nan 8.360 nan 0.000 0.493 12 G N 1.636 110.410 108.800 -0.042 0.000 2.750 12 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.228 12 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.228 12 G C -0.909 173.931 174.900 -0.101 0.000 1.367 12 G CA -0.101 44.955 45.100 -0.074 0.000 0.871 12 G HN 0.190 nan 8.290 nan 0.000 0.560 13 L N -0.111 121.047 121.223 -0.107 0.000 2.439 13 L HA 0.867 5.206 4.340 -0.001 0.000 0.270 13 L C -0.112 176.700 176.870 -0.096 0.000 0.972 13 L CA -0.673 54.115 54.840 -0.086 0.000 0.836 13 L CB 1.687 43.702 42.059 -0.073 0.000 1.255 13 L HN 0.797 nan 8.230 nan 0.000 0.404 14 R N 5.390 125.848 120.500 -0.070 0.000 2.575 14 R HA 0.501 4.841 4.340 -0.001 0.000 0.293 14 R C -0.034 176.306 176.300 0.066 0.000 0.983 14 R CA -0.711 55.344 56.100 -0.074 0.000 0.887 14 R CB 1.915 32.035 30.300 -0.299 0.000 1.184 14 R HN 0.715 nan 8.270 nan 0.000 0.445 15 L N 1.907 123.160 121.223 0.049 0.000 2.592 15 L HA 0.170 4.509 4.340 -0.001 0.000 0.227 15 L C 0.178 177.101 176.870 0.088 0.000 1.127 15 L CA 0.513 55.393 54.840 0.067 0.000 0.884 15 L CB -0.192 41.889 42.059 0.036 0.000 1.065 15 L HN 0.327 nan 8.230 nan 0.000 0.457 16 K N 0.662 121.133 120.400 0.119 0.000 2.328 16 K HA 0.482 4.801 4.320 -0.001 0.000 0.246 16 K C -0.385 176.344 176.600 0.215 0.000 0.955 16 K CA -0.999 55.363 56.287 0.126 0.000 0.817 16 K CB 2.459 35.016 32.500 0.095 0.000 1.208 16 K HN -0.132 nan 8.250 nan 0.000 0.432 17 I N 2.555 123.222 120.570 0.161 0.000 2.845 17 I HA -0.134 4.035 4.170 -0.001 0.000 0.296 17 I C -0.130 176.162 176.117 0.292 0.000 1.216 17 I CA 0.504 61.908 61.300 0.173 0.000 1.438 17 I CB -0.255 37.782 38.000 0.063 0.000 1.342 17 I HN 0.578 nan 8.210 nan 0.000 0.577 18 Y N 4.322 124.727 120.300 0.176 0.000 2.677 18 Y HA 0.638 5.187 4.550 -0.001 0.000 0.334 18 Y C -1.162 174.836 175.900 0.162 0.000 1.154 18 Y CA -1.605 56.587 58.100 0.153 0.000 1.070 18 Y CB 0.893 39.406 38.460 0.089 0.000 1.294 18 Y HN 0.245 nan 8.280 nan 0.000 0.475 19 K N 2.072 122.573 120.400 0.169 0.000 2.185 19 K HA 0.224 4.543 4.320 -0.001 0.000 0.269 19 K C -0.915 175.719 176.600 0.057 0.000 0.987 19 K CA -0.812 55.447 56.287 -0.048 0.000 0.865 19 K CB 1.235 33.665 32.500 -0.117 0.000 1.090 19 K HN 0.861 nan 8.250 nan 0.000 0.450 20 D N 0.602 120.972 120.400 -0.051 0.000 2.376 20 D HA -0.069 4.570 4.640 -0.001 0.000 0.268 20 D C 1.184 177.490 176.300 0.011 0.000 1.252 20 D CA -0.139 53.900 54.000 0.064 0.000 1.041 20 D CB -0.077 40.754 40.800 0.052 0.000 1.109 20 D HN 0.554 nan 8.370 nan 0.000 0.552 21 T N -3.042 111.531 114.554 0.032 0.000 2.881 21 T HA -0.131 4.218 4.350 -0.001 0.000 0.270 21 T C 1.035 175.678 174.700 -0.094 0.000 1.068 21 T CA 0.909 63.002 62.100 -0.010 0.000 1.131 21 T CB -0.265 68.618 68.868 0.026 0.000 0.871 21 T HN 0.417 nan 8.240 nan 0.000 0.479 22 E N 0.965 121.052 120.200 -0.188 0.000 2.479 22 E HA 0.260 4.609 4.350 -0.001 0.000 0.193 22 E C 1.543 177.758 176.600 -0.641 0.000 1.049 22 E CA 0.494 56.658 56.400 -0.393 0.000 0.870 22 E CB 0.118 29.537 29.700 -0.469 0.000 0.944 22 E HN 0.742 nan 8.360 nan 0.000 0.492 23 G N 1.306 109.834 108.800 -0.453 0.000 2.132 23 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.234 23 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.234 23 G C -0.319 174.300 174.900 -0.467 0.000 0.989 23 G CA -0.099 44.757 45.100 -0.407 0.000 0.676 23 G HN 0.143 nan 8.290 nan 0.000 0.522 24 Y N -0.353 119.830 120.300 -0.195 0.000 2.310 24 Y HA 0.629 5.178 4.550 -0.001 0.000 0.326 24 Y C 0.804 176.541 175.900 -0.272 0.000 1.151 24 Y CA -1.993 55.967 58.100 -0.233 0.000 1.195 24 Y CB 0.437 38.824 38.460 -0.122 0.000 1.210 24 Y HN 0.163 nan 8.280 nan 0.000 0.483 25 Y N 1.457 121.808 120.300 0.086 0.000 2.620 25 Y HA 0.241 4.790 4.550 -0.001 0.000 0.330 25 Y C 0.705 176.518 175.900 -0.144 0.000 1.186 25 Y CA 0.276 58.347 58.100 -0.049 0.000 1.467 25 Y CB 0.173 38.624 38.460 -0.015 0.000 1.262 25 Y HN 0.545 nan 8.280 nan 0.000 0.550 26 T N 4.234 118.684 114.554 -0.175 0.000 2.816 26 T HA 0.712 5.062 4.350 -0.001 0.000 0.299 26 T C -1.300 173.170 174.700 -0.383 0.000 1.230 26 T CA -0.714 61.175 62.100 -0.352 0.000 1.007 26 T CB 2.107 70.569 68.868 -0.677 0.000 1.289 26 T HN 0.513 nan 8.240 nan 0.000 0.508 27 I N -0.715 119.816 120.570 -0.065 0.000 3.181 27 I HA 0.580 4.749 4.170 -0.001 0.000 0.311 27 I C 0.546 176.865 176.117 0.336 0.000 1.287 27 I CA 0.392 61.818 61.300 0.209 0.000 0.958 27 I CB 1.571 39.668 38.000 0.161 0.000 1.294 27 I HN 0.936 nan 8.210 nan 0.000 0.467 28 G N 3.948 112.937 108.800 0.314 0.000 2.556 28 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.283 28 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.283 28 G C -0.083 174.926 174.900 0.182 0.000 1.177 28 G CA 0.370 45.589 45.100 0.198 0.000 0.978 28 G HN 0.763 nan 8.290 nan 0.000 0.554 29 I N 2.744 123.375 120.570 0.102 0.000 2.325 29 I HA 0.461 4.630 4.170 -0.001 0.000 0.285 29 I C 1.453 177.698 176.117 0.213 0.000 1.128 29 I CA 0.866 62.143 61.300 -0.039 0.000 1.261 29 I CB 0.093 37.727 38.000 -0.610 0.000 1.529 29 I HN 1.755 nan 8.210 nan 0.000 0.557 30 G N 2.696 111.694 108.800 0.329 0.000 2.179 30 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.257 30 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.257 30 G C 0.208 175.263 174.900 0.258 0.000 1.010 30 G CA 0.031 45.358 45.100 0.378 0.000 0.736 30 G HN 0.735 nan 8.290 nan 0.000 0.513 31 H N -0.299 118.864 119.070 0.156 0.000 2.934 31 H HA 0.505 5.061 4.556 -0.001 0.000 0.273 31 H C 0.758 176.080 175.328 -0.011 0.000 1.121 31 H CA -0.668 55.414 56.048 0.057 0.000 1.451 31 H CB 0.334 30.154 29.762 0.096 0.000 1.469 31 H HN 0.411 nan 8.280 nan 0.000 0.476 32 L N 5.657 126.614 121.223 -0.444 0.000 2.462 32 L HA 0.050 4.389 4.340 -0.001 0.000 0.272 32 L C -0.089 176.597 176.870 -0.306 0.000 1.166 32 L CA 0.404 55.067 54.840 -0.295 0.000 0.880 32 L CB 0.313 42.229 42.059 -0.238 0.000 1.142 32 L HN 0.850 nan 8.230 nan 0.000 0.473 33 L N 3.162 124.329 121.223 -0.093 0.000 2.200 33 L HA 0.240 4.580 4.340 -0.001 0.000 0.200 33 L C 0.837 177.690 176.870 -0.029 0.000 1.072 33 L CA 0.761 55.598 54.840 -0.005 0.000 0.787 33 L CB -0.078 42.023 42.059 0.069 0.000 0.957 33 L HN 0.798 nan 8.230 nan 0.000 0.459 34 T N -1.807 112.735 114.554 -0.019 0.000 2.893 34 T HA 0.196 4.546 4.350 -0.001 0.000 0.337 34 T C -0.481 174.152 174.700 -0.113 0.000 1.587 34 T CA -0.654 61.416 62.100 -0.050 0.000 1.066 34 T CB 1.478 70.361 68.868 0.024 0.000 1.414 34 T HN -0.007 nan 8.240 nan 0.000 0.488 35 K N 1.164 121.405 120.400 -0.265 0.000 2.404 35 K HA 0.201 4.521 4.320 -0.001 0.000 0.194 35 K C 0.838 177.376 176.600 -0.103 0.000 1.023 35 K CA -0.123 55.846 56.287 -0.531 0.000 1.094 35 K CB 0.440 32.485 32.500 -0.759 0.000 0.841 35 K HN 0.438 nan 8.250 nan 0.000 0.523 36 S N 1.852 117.555 115.700 0.006 0.000 2.580 36 S HA 0.139 4.608 4.470 -0.001 0.000 0.274 36 S C -1.814 172.901 174.600 0.191 0.000 1.329 36 S CA -1.407 56.842 58.200 0.082 0.000 1.036 36 S CB 0.801 64.038 63.200 0.062 0.000 0.919 36 S HN -0.065 nan 8.310 nan 0.000 0.515 37 P HA 0.090 nan 4.420 nan 0.000 0.237 37 P C 0.004 177.472 177.300 0.279 0.000 1.178 37 P CA 0.284 63.493 63.100 0.182 0.000 0.766 37 P CB 0.008 31.771 31.700 0.106 0.000 0.876 38 S N 0.182 116.019 115.700 0.228 0.000 2.438 38 S HA 0.229 4.698 4.470 -0.001 0.000 0.293 38 S C 0.976 175.581 174.600 0.009 0.000 1.141 38 S CA -0.698 57.584 58.200 0.137 0.000 1.080 38 S CB 0.260 63.495 63.200 0.058 0.000 0.978 38 S HN -0.166 nan 8.310 nan 0.000 0.479 39 L N 6.054 127.198 121.223 -0.132 0.000 2.131 39 L HA -0.017 4.322 4.340 -0.001 0.000 0.210 39 L C 1.907 178.607 176.870 -0.282 0.000 1.092 39 L CA 1.789 56.346 54.840 -0.471 0.000 0.759 39 L CB -0.787 41.104 42.059 -0.281 0.000 0.903 39 L HN 0.710 nan 8.230 nan 0.000 0.435 40 N N 0.008 118.627 118.700 -0.135 0.000 2.106 40 N HA -0.142 4.597 4.740 -0.001 0.000 0.188 40 N C 1.840 177.301 175.510 -0.082 0.000 1.029 40 N CA 1.517 54.514 53.050 -0.088 0.000 0.848 40 N CB -0.353 38.107 38.487 -0.044 0.000 1.007 40 N HN 0.467 nan 8.380 nan 0.000 0.423 41 A N 1.499 124.283 122.820 -0.061 0.000 1.917 41 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 41 A C 2.435 179.985 177.584 -0.056 0.000 1.182 41 A CA 2.121 54.137 52.037 -0.036 0.000 0.633 41 A CB -0.814 18.185 19.000 -0.001 0.000 0.819 41 A HN 0.360 nan 8.150 nan 0.000 0.448 42 A N -0.473 122.273 122.820 -0.123 0.000 1.902 42 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 42 A C 2.120 179.635 177.584 -0.115 0.000 1.181 42 A CA 1.826 53.776 52.037 -0.145 0.000 0.623 42 A CB -0.417 18.349 19.000 -0.390 0.000 0.818 42 A HN 0.548 nan 8.150 nan 0.000 0.443 43 K N -0.410 119.907 120.400 -0.138 0.000 2.097 43 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 43 K C 2.438 179.011 176.600 -0.046 0.000 1.049 43 K CA 1.340 57.576 56.287 -0.084 0.000 0.933 43 K CB -0.175 32.275 32.500 -0.083 0.000 0.717 43 K HN 0.480 nan 8.250 nan 0.000 0.442 44 S N 0.911 116.585 115.700 -0.043 0.000 2.368 44 S HA -0.134 4.335 4.470 -0.001 0.000 0.224 44 S C 1.802 176.395 174.600 -0.012 0.000 1.029 44 S CA 1.087 59.272 58.200 -0.024 0.000 0.988 44 S CB -0.057 63.130 63.200 -0.022 0.000 0.838 44 S HN 0.179 nan 8.310 nan 0.000 0.462 45 E N 0.934 121.129 120.200 -0.009 0.000 2.106 45 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 45 E C 2.065 178.680 176.600 0.024 0.000 0.984 45 E CA 0.815 57.221 56.400 0.012 0.000 0.806 45 E CB -0.621 29.091 29.700 0.020 0.000 0.750 45 E HN 0.494 nan 8.360 nan 0.000 0.458 46 L N 1.931 123.163 121.223 0.015 0.000 2.017 46 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 46 L C 1.524 178.396 176.870 0.004 0.000 1.073 46 L CA 1.942 56.793 54.840 0.018 0.000 0.745 46 L CB -0.547 41.517 42.059 0.009 0.000 0.894 46 L HN -0.085 nan 8.230 nan 0.000 0.432 47 D N -0.296 120.103 120.400 -0.002 0.000 2.117 47 D HA -0.238 4.402 4.640 -0.001 0.000 0.197 47 D C 2.134 178.433 176.300 -0.003 0.000 0.987 47 D CA 1.561 55.559 54.000 -0.004 0.000 0.829 47 D CB -0.094 40.702 40.800 -0.007 0.000 0.961 47 D HN 0.442 nan 8.370 nan 0.000 0.460 48 K N 0.683 121.084 120.400 0.001 0.000 2.097 48 K HA -0.062 4.258 4.320 -0.001 0.000 0.206 48 K C 1.949 178.551 176.600 0.004 0.000 1.049 48 K CA 1.288 57.578 56.287 0.003 0.000 0.933 48 K CB -0.010 32.494 32.500 0.007 0.000 0.717 48 K HN 0.023 nan 8.250 nan 0.000 0.442 49 A N 0.986 123.809 122.820 0.005 0.000 1.930 49 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 49 A C 1.958 179.524 177.584 -0.030 0.000 1.175 49 A CA 1.094 53.125 52.037 -0.011 0.000 0.627 49 A CB -0.279 18.705 19.000 -0.026 0.000 0.815 49 A HN 0.306 nan 8.150 nan 0.000 0.443 50 I N -1.470 119.086 120.570 -0.024 0.000 2.852 50 I HA 0.106 4.275 4.170 -0.001 0.000 0.264 50 I C 1.776 177.886 176.117 -0.010 0.000 1.179 50 I CA 1.394 62.682 61.300 -0.020 0.000 1.480 50 I CB -1.338 36.654 38.000 -0.014 0.000 1.111 50 I HN 0.529 nan 8.210 nan 0.000 0.441 51 G N 2.688 111.484 108.800 -0.007 0.000 2.142 51 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.225 51 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.225 51 G C 0.346 175.244 174.900 -0.003 0.000 1.015 51 G CA 0.381 45.478 45.100 -0.004 0.000 0.716 51 G HN 0.602 nan 8.290 nan 0.000 0.508 52 R N -2.030 118.468 120.500 -0.004 0.000 2.728 52 R HA 0.503 4.842 4.340 -0.001 0.000 0.274 52 R C -1.225 175.073 176.300 -0.003 0.000 1.030 52 R CA -0.911 55.187 56.100 -0.003 0.000 0.876 52 R CB 0.131 30.430 30.300 -0.002 0.000 1.259 52 R HN 0.027 nan 8.270 nan 0.000 0.468 53 N N 0.500 119.198 118.700 -0.003 0.000 2.415 53 N HA 0.068 4.808 4.740 -0.001 0.000 0.250 53 N C 0.606 176.115 175.510 -0.003 0.000 1.127 53 N CA 0.243 53.291 53.050 -0.004 0.000 0.945 53 N CB 1.364 39.848 38.487 -0.004 0.000 1.196 53 N HN 0.665 nan 8.380 nan 0.000 0.499 54 T N 0.187 114.739 114.554 -0.003 0.000 3.031 54 T HA 0.037 4.386 4.350 -0.001 0.000 0.254 54 T C 0.867 175.567 174.700 -0.001 0.000 1.060 54 T CA 0.149 62.249 62.100 -0.000 0.000 1.135 54 T CB -0.115 68.754 68.868 0.002 0.000 0.896 54 T HN 0.531 nan 8.240 nan 0.000 0.472 55 N N 0.845 119.541 118.700 -0.006 0.000 2.780 55 N HA -0.138 4.601 4.740 -0.001 0.000 0.248 55 N C 0.900 176.408 175.510 -0.004 0.000 1.102 55 N CA 1.435 54.481 53.050 -0.007 0.000 0.697 55 N CB -1.626 36.860 38.487 -0.003 0.000 1.028 55 N HN 1.160 nan 8.380 nan 0.000 0.554 56 G N -2.561 106.235 108.800 -0.006 0.000 2.155 56 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.257 56 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.257 56 G C -0.063 174.852 174.900 0.025 0.000 0.983 56 G CA 0.570 45.670 45.100 0.001 0.000 0.676 56 G HN 0.964 nan 8.290 nan 0.000 0.528 57 V N 1.561 121.488 119.914 0.022 0.000 2.638 57 V HA 0.778 4.898 4.120 -0.001 0.000 0.306 57 V C 0.429 176.539 176.094 0.026 0.000 1.052 57 V CA -0.422 61.897 62.300 0.030 0.000 0.885 57 V CB 1.914 33.752 31.823 0.024 0.000 0.999 57 V HN 0.713 nan 8.190 nan 0.000 0.424 58 I N 1.020 121.610 120.570 0.033 0.000 3.108 58 I HA 0.903 5.072 4.170 -0.001 0.000 0.312 58 I C 0.239 176.371 176.117 0.025 0.000 1.095 58 I CA -0.610 60.706 61.300 0.026 0.000 1.000 58 I CB 2.547 40.564 38.000 0.029 0.000 1.229 58 I HN 0.655 nan 8.210 nan 0.000 0.454 59 T N -1.080 113.486 114.554 0.020 0.000 2.897 59 T HA 0.320 4.669 4.350 -0.001 0.000 0.278 59 T C 0.766 175.479 174.700 0.022 0.000 0.981 59 T CA -0.454 61.657 62.100 0.018 0.000 0.973 59 T CB 1.731 70.607 68.868 0.013 0.000 1.092 59 T HN 0.892 nan 8.240 nan 0.000 0.543 60 K N 0.009 120.420 120.400 0.018 0.000 2.057 60 K HA -0.154 4.165 4.320 -0.001 0.000 0.207 60 K C 1.543 178.160 176.600 0.029 0.000 1.049 60 K CA 1.751 58.050 56.287 0.021 0.000 0.931 60 K CB -0.412 32.096 32.500 0.013 0.000 0.714 60 K HN 0.609 nan 8.250 nan 0.000 0.440 61 D N 0.746 121.159 120.400 0.022 0.000 2.104 61 D HA -0.157 4.482 4.640 -0.001 0.000 0.194 61 D C 1.659 177.978 176.300 0.032 0.000 0.994 61 D CA 1.336 55.350 54.000 0.024 0.000 0.830 61 D CB 0.005 40.813 40.800 0.013 0.000 0.959 61 D HN 0.339 nan 8.370 nan 0.000 0.452 62 E N 0.046 120.261 120.200 0.026 0.000 2.077 62 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 62 E C 2.076 178.698 176.600 0.036 0.000 0.989 62 E CA 0.992 57.405 56.400 0.022 0.000 0.800 62 E CB -0.077 29.631 29.700 0.013 0.000 0.746 62 E HN 0.232 nan 8.360 nan 0.000 0.452 63 A N 1.303 124.153 122.820 0.050 0.000 1.902 63 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 63 A C 1.916 179.581 177.584 0.134 0.000 1.181 63 A CA 1.510 53.592 52.037 0.075 0.000 0.623 63 A CB -0.397 18.640 19.000 0.061 0.000 0.818 63 A HN 0.160 nan 8.150 nan 0.000 0.443 64 E N -0.676 119.603 120.200 0.132 0.000 2.150 64 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 64 E C 2.060 178.782 176.600 0.203 0.000 0.985 64 E CA 1.185 57.710 56.400 0.209 0.000 0.814 64 E CB -0.071 29.709 29.700 0.134 0.000 0.752 64 E HN 0.648 nan 8.360 nan 0.000 0.466 65 K N 0.880 121.350 120.400 0.117 0.000 2.057 65 K HA -0.103 4.216 4.320 -0.001 0.000 0.206 65 K C 2.086 178.751 176.600 0.108 0.000 1.050 65 K CA 0.722 57.061 56.287 0.087 0.000 0.935 65 K CB 0.034 32.559 32.500 0.040 0.000 0.715 65 K HN 0.081 nan 8.250 nan 0.000 0.439 66 L N 0.300 121.577 121.223 0.090 0.000 2.083 66 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 66 L C 2.426 179.456 176.870 0.267 0.000 1.083 66 L CA 0.882 55.751 54.840 0.048 0.000 0.752 66 L CB -0.486 41.493 42.059 -0.134 0.000 0.899 66 L HN 0.219 nan 8.230 nan 0.000 0.433 67 F N 1.410 121.462 119.950 0.169 0.000 2.102 67 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 67 F C 2.462 178.456 175.800 0.323 0.000 1.105 67 F CA 1.374 59.545 58.000 0.284 0.000 1.239 67 F CB -0.565 38.587 39.000 0.255 0.000 0.991 67 F HN 0.111 nan 8.300 nan 0.000 0.474 68 N N 0.492 119.342 118.700 0.250 0.000 2.120 68 N HA -0.196 4.544 4.740 -0.001 0.000 0.188 68 N C 1.861 177.454 175.510 0.138 0.000 1.024 68 N CA 1.578 54.728 53.050 0.167 0.000 0.852 68 N CB -0.505 38.037 38.487 0.092 0.000 1.003 68 N HN 0.515 nan 8.380 nan 0.000 0.424 69 Q N 0.359 120.242 119.800 0.137 0.000 2.084 69 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 69 Q C 1.105 177.183 176.000 0.130 0.000 0.978 69 Q CA 1.090 56.959 55.803 0.110 0.000 0.844 69 Q CB -0.004 28.788 28.738 0.090 0.000 0.898 69 Q HN 0.325 nan 8.270 nan 0.000 0.426 70 D N -0.137 120.391 120.400 0.214 0.000 2.144 70 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 70 D C 1.950 178.390 176.300 0.234 0.000 0.978 70 D CA 0.786 54.926 54.000 0.234 0.000 0.833 70 D CB -0.024 40.999 40.800 0.371 0.000 0.961 70 D HN 0.045 nan 8.370 nan 0.000 0.470 71 V N 0.975 120.983 119.914 0.157 0.000 2.358 71 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 71 V C 2.108 178.191 176.094 -0.018 0.000 1.047 71 V CA 1.665 63.947 62.300 -0.029 0.000 1.035 71 V CB -0.411 31.090 31.823 -0.537 0.000 0.658 71 V HN 0.071 nan 8.190 nan 0.000 0.452 72 D N 0.422 120.832 120.400 0.017 0.000 2.104 72 D HA -0.168 4.472 4.640 -0.001 0.000 0.194 72 D C 2.134 178.439 176.300 0.010 0.000 0.994 72 D CA 1.645 55.657 54.000 0.021 0.000 0.830 72 D CB -0.163 40.664 40.800 0.045 0.000 0.959 72 D HN 0.366 nan 8.370 nan 0.000 0.452 73 A N 0.322 123.158 122.820 0.026 0.000 1.933 73 A HA 0.019 4.338 4.320 -0.001 0.000 0.218 73 A C 2.341 179.920 177.584 -0.008 0.000 1.175 73 A CA 2.204 54.246 52.037 0.009 0.000 0.628 73 A CB -0.963 18.046 19.000 0.015 0.000 0.814 73 A HN 0.314 nan 8.150 nan 0.000 0.444 74 A N -0.544 122.286 122.820 0.016 0.000 1.902 74 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 74 A C 2.229 179.785 177.584 -0.047 0.000 1.181 74 A CA 1.763 53.808 52.037 0.013 0.000 0.623 74 A CB -0.937 18.129 19.000 0.111 0.000 0.818 74 A HN 0.384 nan 8.150 nan 0.000 0.443 75 V N 0.120 119.995 119.914 -0.065 0.000 2.295 75 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 75 V C 2.625 178.623 176.094 -0.160 0.000 1.049 75 V CA 2.306 64.518 62.300 -0.146 0.000 1.024 75 V CB -0.864 30.896 31.823 -0.104 0.000 0.648 75 V HN 0.534 nan 8.190 nan 0.000 0.447 76 R N 0.204 120.650 120.500 -0.089 0.000 2.096 76 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 76 R C 2.445 178.698 176.300 -0.079 0.000 1.127 76 R CA 1.413 57.468 56.100 -0.075 0.000 0.968 76 R CB -0.770 29.506 30.300 -0.040 0.000 0.861 76 R HN 0.600 nan 8.270 nan 0.000 0.440 77 G N 0.987 109.743 108.800 -0.073 0.000 2.408 77 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.217 77 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.217 77 G C 1.439 176.290 174.900 -0.082 0.000 1.150 77 G CA 0.376 45.438 45.100 -0.063 0.000 0.776 77 G HN 0.145 nan 8.290 nan 0.000 0.542 78 I N 0.466 120.960 120.570 -0.126 0.000 2.179 78 I HA -0.149 4.021 4.170 -0.001 0.000 0.242 78 I C 2.604 178.627 176.117 -0.157 0.000 1.088 78 I CA 0.877 62.081 61.300 -0.160 0.000 1.357 78 I CB -0.143 37.672 38.000 -0.308 0.000 1.051 78 I HN 0.121 nan 8.210 nan 0.000 0.409 79 L N 0.067 121.174 121.223 -0.192 0.000 2.275 79 L HA -0.128 4.211 4.340 -0.001 0.000 0.215 79 L C 2.391 179.222 176.870 -0.065 0.000 1.119 79 L CA 0.861 55.623 54.840 -0.130 0.000 0.790 79 L CB -0.547 41.438 42.059 -0.124 0.000 0.919 79 L HN 0.230 nan 8.230 nan 0.000 0.443 80 R N -0.541 119.923 120.500 -0.061 0.000 2.254 80 R HA 0.085 4.424 4.340 -0.001 0.000 0.195 80 R C 0.639 176.922 176.300 -0.027 0.000 0.957 80 R CA -0.018 56.061 56.100 -0.036 0.000 1.024 80 R CB -0.476 29.805 30.300 -0.032 0.000 0.952 80 R HN 0.262 nan 8.270 nan 0.000 0.484 81 N N 1.590 120.271 118.700 -0.032 0.000 2.411 81 N HA 0.082 4.821 4.740 -0.001 0.000 0.259 81 N C 0.632 176.138 175.510 -0.007 0.000 1.103 81 N CA 0.162 53.201 53.050 -0.018 0.000 0.954 81 N CB 1.600 40.075 38.487 -0.020 0.000 1.085 81 N HN 0.038 nan 8.380 nan 0.000 0.485 82 A N 4.499 127.318 122.820 -0.002 0.000 2.024 82 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 82 A C 1.866 179.456 177.584 0.011 0.000 1.164 82 A CA 1.470 53.510 52.037 0.005 0.000 0.643 82 A CB 0.007 19.009 19.000 0.004 0.000 0.806 82 A HN 0.707 nan 8.150 nan 0.000 0.451 83 K N -0.710 119.696 120.400 0.011 0.000 2.262 83 K HA 0.292 4.612 4.320 -0.001 0.000 0.200 83 K C 1.618 178.233 176.600 0.026 0.000 1.049 83 K CA 0.478 56.776 56.287 0.017 0.000 0.979 83 K CB -0.102 32.409 32.500 0.018 0.000 0.773 83 K HN 0.454 nan 8.250 nan 0.000 0.474 84 L N 0.439 121.676 121.223 0.023 0.000 2.127 84 L HA 0.025 4.365 4.340 -0.001 0.000 0.203 84 L C 2.354 179.263 176.870 0.066 0.000 1.080 84 L CA 0.811 55.673 54.840 0.037 0.000 0.768 84 L CB -0.291 41.775 42.059 0.012 0.000 0.924 84 L HN 0.089 nan 8.230 nan 0.000 0.444 85 K N 0.680 121.104 120.400 0.040 0.000 2.044 85 K HA -0.194 4.125 4.320 -0.001 0.000 0.210 85 K C -0.602 176.065 176.600 0.112 0.000 1.049 85 K CA 1.821 58.146 56.287 0.064 0.000 0.927 85 K CB -0.750 31.766 32.500 0.027 0.000 0.713 85 K HN 0.172 nan 8.250 nan 0.000 0.443 86 P HA -0.100 nan 4.420 nan 0.000 0.219 86 P C 1.348 178.700 177.300 0.086 0.000 1.150 86 P CA 0.869 64.013 63.100 0.072 0.000 0.814 86 P CB 0.069 31.795 31.700 0.043 0.000 0.787 87 V N -1.111 118.862 119.914 0.098 0.000 2.270 87 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 87 V C 2.396 178.578 176.094 0.147 0.000 1.043 87 V CA 1.648 64.010 62.300 0.103 0.000 1.014 87 V CB -1.511 30.364 31.823 0.086 0.000 0.645 87 V HN 0.001 nan 8.190 nan 0.000 0.447 88 Y N 1.589 121.919 120.300 0.051 0.000 2.128 88 Y HA -0.285 4.264 4.550 -0.003 0.000 0.284 88 Y C 2.385 178.317 175.900 0.053 0.000 1.154 88 Y CA 2.158 60.293 58.100 0.058 0.000 1.149 88 Y CB -0.347 38.137 38.460 0.040 0.000 0.976 88 Y HN 0.311 nan 8.280 nan 0.000 0.505 89 D N -0.768 119.749 120.400 0.195 0.000 2.178 89 D HA -0.168 4.471 4.640 -0.001 0.000 0.201 89 D C 2.372 178.687 176.300 0.026 0.000 0.980 89 D CA 1.613 55.672 54.000 0.098 0.000 0.842 89 D CB -0.453 40.413 40.800 0.111 0.000 0.948 89 D HN 0.504 nan 8.370 nan 0.000 0.472 90 S N -0.655 115.069 115.700 0.040 0.000 2.489 90 S HA 0.014 4.483 4.470 -0.001 0.000 0.228 90 S C 1.025 175.655 174.600 0.049 0.000 0.995 90 S CA -0.080 58.144 58.200 0.041 0.000 0.934 90 S CB -0.102 63.128 63.200 0.050 0.000 0.771 90 S HN 0.090 nan 8.310 nan 0.000 0.522 91 L N 2.826 124.056 121.223 0.011 0.000 2.399 91 L HA 0.378 4.718 4.340 -0.001 0.000 0.265 91 L C 0.574 177.403 176.870 -0.068 0.000 1.089 91 L CA -0.959 53.894 54.840 0.021 0.000 0.802 91 L CB 0.565 42.618 42.059 -0.010 0.000 1.180 91 L HN 0.375 nan 8.230 nan 0.000 0.454 92 D N 0.949 121.314 120.400 -0.060 0.000 2.398 92 D HA 0.074 4.713 4.640 -0.001 0.000 0.247 92 D C 0.753 176.954 176.300 -0.165 0.000 1.227 92 D CA -0.103 53.836 54.000 -0.102 0.000 0.980 92 D CB 1.334 42.069 40.800 -0.108 0.000 1.106 92 D HN 0.569 nan 8.370 nan 0.000 0.493 93 A N 0.678 123.416 122.820 -0.137 0.000 1.908 93 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 93 A C 2.401 179.882 177.584 -0.172 0.000 1.181 93 A CA 1.687 53.651 52.037 -0.121 0.000 0.627 93 A CB -0.944 18.033 19.000 -0.037 0.000 0.818 93 A HN 0.446 nan 8.150 nan 0.000 0.445 94 V N -0.088 119.657 119.914 -0.282 0.000 2.295 94 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 94 V C 2.599 178.367 176.094 -0.544 0.000 1.049 94 V CA 2.227 64.185 62.300 -0.570 0.000 1.024 94 V CB -0.835 30.516 31.823 -0.786 0.000 0.648 94 V HN 0.520 nan 8.190 nan 0.000 0.447 95 R N -0.361 119.898 120.500 -0.403 0.000 2.115 95 R HA -0.058 4.281 4.340 -0.001 0.000 0.230 95 R C 2.532 178.713 176.300 -0.199 0.000 1.111 95 R CA 0.981 56.891 56.100 -0.317 0.000 0.976 95 R CB -0.299 29.904 30.300 -0.161 0.000 0.870 95 R HN 0.485 nan 8.270 nan 0.000 0.445 96 R N 0.417 120.795 120.500 -0.204 0.000 2.091 96 R HA -0.113 4.226 4.340 -0.001 0.000 0.238 96 R C 2.327 178.605 176.300 -0.037 0.000 1.136 96 R CA 1.487 57.474 56.100 -0.187 0.000 0.959 96 R CB -0.384 29.657 30.300 -0.431 0.000 0.856 96 R HN 0.197 nan 8.270 nan 0.000 0.437 97 A N 1.217 123.974 122.820 -0.106 0.000 1.908 97 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 97 A C 2.366 179.875 177.584 -0.124 0.000 1.181 97 A CA 1.740 53.747 52.037 -0.050 0.000 0.627 97 A CB -0.613 18.424 19.000 0.062 0.000 0.818 97 A HN 0.414 nan 8.150 nan 0.000 0.445 98 A N -0.803 121.822 122.820 -0.324 0.000 1.972 98 A HA -0.002 4.317 4.320 -0.001 0.000 0.219 98 A C 2.107 179.550 177.584 -0.235 0.000 1.169 98 A CA 1.646 53.387 52.037 -0.492 0.000 0.635 98 A CB -0.504 17.686 19.000 -1.351 0.000 0.810 98 A HN 0.606 nan 8.150 nan 0.000 0.446 99 L N -0.140 121.090 121.223 0.011 0.000 2.093 99 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 99 L C 2.182 179.135 176.870 0.138 0.000 1.085 99 L CA 1.468 56.464 54.840 0.259 0.000 0.755 99 L CB -0.338 41.935 42.059 0.357 0.000 0.904 99 L HN 0.430 nan 8.230 nan 0.000 0.435 100 I N -0.378 120.262 120.570 0.117 0.000 2.226 100 I HA -0.312 3.857 4.170 -0.001 0.000 0.245 100 I C 2.369 178.532 176.117 0.077 0.000 1.100 100 I CA 1.366 62.715 61.300 0.082 0.000 1.374 100 I CB -0.643 37.388 38.000 0.051 0.000 1.057 100 I HN 0.423 nan 8.210 nan 0.000 0.413 101 N N 1.432 120.155 118.700 0.038 0.000 2.061 101 N HA -0.216 4.523 4.740 -0.001 0.000 0.193 101 N C 1.955 177.546 175.510 0.135 0.000 1.030 101 N CA 1.908 54.998 53.050 0.067 0.000 0.856 101 N CB -0.150 38.368 38.487 0.051 0.000 1.023 101 N HN 0.282 nan 8.380 nan 0.000 0.424 102 M N -0.137 119.502 119.600 0.066 0.000 2.117 102 M HA -0.129 4.351 4.480 -0.001 0.000 0.262 102 M C 2.194 178.469 176.300 -0.042 0.000 1.065 102 M CA 1.027 56.289 55.300 -0.063 0.000 1.114 102 M CB -0.117 32.326 32.600 -0.263 0.000 1.361 102 M HN -0.046 nan 8.290 nan 0.000 0.408 103 V N -0.295 119.630 119.914 0.017 0.000 2.427 103 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 103 V C 2.065 178.211 176.094 0.086 0.000 1.051 103 V CA 1.697 64.009 62.300 0.021 0.000 1.048 103 V CB -0.719 31.115 31.823 0.017 0.000 0.666 103 V HN 0.376 nan 8.190 nan 0.000 0.456 104 F N 0.576 120.522 119.950 -0.006 0.000 2.134 104 F HA -0.225 4.301 4.527 -0.002 0.000 0.299 104 F C 2.564 178.391 175.800 0.044 0.000 1.097 104 F CA 2.333 60.349 58.000 0.027 0.000 1.264 104 F CB -0.109 38.926 39.000 0.057 0.000 1.001 104 F HN 0.120 nan 8.300 nan 0.000 0.479 105 Q N 0.080 120.064 119.800 0.306 0.000 2.049 105 Q HA -0.164 4.175 4.340 -0.001 0.000 0.198 105 Q C 1.922 177.976 176.000 0.090 0.000 0.971 105 Q CA 1.909 57.848 55.803 0.227 0.000 0.833 105 Q CB -0.054 28.857 28.738 0.289 0.000 0.896 105 Q HN 0.619 nan 8.270 nan 0.000 0.434 106 M N -2.543 117.071 119.600 0.024 0.000 2.313 106 M HA 0.407 4.886 4.480 -0.001 0.000 0.273 106 M C 0.428 176.718 176.300 -0.017 0.000 1.049 106 M CA 0.478 55.780 55.300 0.003 0.000 1.004 106 M CB 1.410 33.997 32.600 -0.021 0.000 1.461 106 M HN 0.096 nan 8.290 nan 0.000 0.514 107 G N 2.045 110.823 108.800 -0.036 0.000 2.733 107 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 -0.045 174.836 174.900 -0.033 0.000 1.373 107 G CA 0.070 45.144 45.100 -0.043 0.000 0.838 107 G HN 0.556 nan 8.290 nan 0.000 0.588 108 E N -0.420 119.761 120.200 -0.032 0.000 2.085 108 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 108 E C 2.484 179.079 176.600 -0.009 0.000 0.994 108 E CA 2.141 58.526 56.400 -0.025 0.000 0.801 108 E CB -0.219 29.463 29.700 -0.029 0.000 0.743 108 E HN 0.625 nan 8.360 nan 0.000 0.453 109 T N -0.076 114.475 114.554 -0.005 0.000 2.708 109 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 109 T C 1.692 176.413 174.700 0.035 0.000 1.037 109 T CA 1.321 63.426 62.100 0.009 0.000 1.146 109 T CB -0.689 68.180 68.868 0.002 0.000 0.865 109 T HN 0.426 nan 8.240 nan 0.000 0.435 110 G N 1.129 109.952 108.800 0.038 0.000 2.459 110 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 110 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 110 G C 1.714 176.706 174.900 0.154 0.000 1.183 110 G CA 1.077 46.230 45.100 0.089 0.000 0.776 110 G HN 0.441 nan 8.290 nan 0.000 0.552 111 V N 1.656 121.592 119.914 0.037 0.000 2.407 111 V HA -0.117 4.002 4.120 -0.001 0.000 0.248 111 V C 3.310 179.460 176.094 0.093 0.000 1.055 111 V CA 1.891 64.174 62.300 -0.028 0.000 1.049 111 V CB -0.901 30.834 31.823 -0.147 0.000 0.662 111 V HN 0.479 nan 8.190 nan 0.000 0.455 112 A N 0.628 123.488 122.820 0.066 0.000 2.070 112 A HA -0.065 4.255 4.320 -0.001 0.000 0.220 112 A C 2.269 179.907 177.584 0.091 0.000 1.159 112 A CA 1.615 53.689 52.037 0.061 0.000 0.656 112 A CB -0.896 18.122 19.000 0.030 0.000 0.800 112 A HN 0.563 nan 8.150 nan 0.000 0.453 113 G N -1.984 106.893 108.800 0.129 0.000 2.744 113 G HA2 0.092 4.052 3.960 -0.001 0.000 0.211 113 G HA3 0.092 4.052 3.960 -0.001 0.000 0.211 113 G C 0.362 175.308 174.900 0.076 0.000 1.143 113 G CA 0.003 45.152 45.100 0.082 0.000 0.788 113 G HN 0.376 nan 8.290 nan 0.000 0.534 114 F N 2.199 122.127 119.950 -0.038 0.000 2.833 114 F HA 0.233 4.759 4.527 -0.003 0.000 0.327 114 F C 1.991 177.769 175.800 -0.037 0.000 1.184 114 F CA -0.403 57.575 58.000 -0.037 0.000 1.328 114 F CB -0.407 38.555 39.000 -0.063 0.000 1.440 114 F HN -0.072 nan 8.300 nan 0.000 0.569 115 T N -0.505 114.096 114.554 0.078 0.000 2.624 115 T HA -0.268 4.081 4.350 -0.001 0.000 0.268 115 T C 2.029 176.747 174.700 0.029 0.000 1.041 115 T CA 1.901 64.026 62.100 0.041 0.000 1.159 115 T CB -0.088 68.785 68.868 0.009 0.000 0.863 115 T HN 0.347 nan 8.240 nan 0.000 0.434 116 N N 0.972 119.683 118.700 0.018 0.000 2.120 116 N HA -0.027 4.713 4.740 -0.001 0.000 0.188 116 N C 2.216 177.736 175.510 0.016 0.000 1.024 116 N CA 1.094 54.149 53.050 0.007 0.000 0.852 116 N CB -0.556 37.928 38.487 -0.006 0.000 1.003 116 N HN 0.303 nan 8.380 nan 0.000 0.424 117 S N 1.442 117.178 115.700 0.059 0.000 2.368 117 S HA 0.037 4.507 4.470 -0.001 0.000 0.224 117 S C 2.187 176.775 174.600 -0.020 0.000 1.029 117 S CA 0.555 58.781 58.200 0.043 0.000 0.988 117 S CB -0.296 62.983 63.200 0.132 0.000 0.838 117 S HN 0.230 nan 8.310 nan 0.000 0.462 118 L N 1.154 122.380 121.223 0.005 0.000 2.013 118 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 118 L C 2.740 179.592 176.870 -0.029 0.000 1.073 118 L CA 1.601 56.428 54.840 -0.022 0.000 0.753 118 L CB -0.499 41.567 42.059 0.012 0.000 0.890 118 L HN 0.269 nan 8.230 nan 0.000 0.432 119 R N 0.164 120.651 120.500 -0.022 0.000 2.092 119 R HA -0.144 4.195 4.340 -0.001 0.000 0.231 119 R C 2.298 178.558 176.300 -0.065 0.000 1.119 119 R CA 1.348 57.426 56.100 -0.036 0.000 0.970 119 R CB -0.110 30.174 30.300 -0.028 0.000 0.864 119 R HN 0.297 nan 8.270 nan 0.000 0.440 120 M N 0.220 119.779 119.600 -0.068 0.000 2.254 120 M HA -0.114 4.365 4.480 -0.001 0.000 0.265 120 M C 2.079 178.286 176.300 -0.156 0.000 1.066 120 M CA 1.327 56.564 55.300 -0.105 0.000 1.123 120 M CB -0.027 32.528 32.600 -0.075 0.000 1.388 120 M HN 0.188 nan 8.290 nan 0.000 0.425 121 L N -0.361 120.797 121.223 -0.108 0.000 2.056 121 L HA -0.224 4.116 4.340 -0.001 0.000 0.207 121 L C 2.601 179.407 176.870 -0.107 0.000 1.078 121 L CA 1.379 56.177 54.840 -0.070 0.000 0.749 121 L CB -0.620 41.415 42.059 -0.041 0.000 0.901 121 L HN 0.353 nan 8.230 nan 0.000 0.433 122 Q N -0.067 119.691 119.800 -0.070 0.000 2.181 122 Q HA -0.258 4.081 4.340 -0.001 0.000 0.205 122 Q C 2.052 177.977 176.000 -0.125 0.000 0.980 122 Q CA 1.536 57.306 55.803 -0.055 0.000 0.862 122 Q CB 0.070 28.789 28.738 -0.032 0.000 0.905 122 Q HN 0.512 nan 8.270 nan 0.000 0.429 123 Q N -0.266 119.423 119.800 -0.185 0.000 2.451 123 Q HA -0.007 4.332 4.340 -0.001 0.000 0.206 123 Q C -0.386 175.384 176.000 -0.382 0.000 0.947 123 Q CA 0.398 56.069 55.803 -0.220 0.000 0.937 123 Q CB 0.435 29.067 28.738 -0.176 0.000 1.025 123 Q HN 0.255 nan 8.270 nan 0.000 0.511 124 K N 0.206 120.214 120.400 -0.655 0.000 3.192 124 K HA -0.187 4.132 4.320 -0.001 0.000 0.278 124 K C -0.700 175.122 176.600 -1.297 0.000 1.164 124 K CA 0.525 55.985 56.287 -1.378 0.000 0.816 124 K CB -1.411 30.553 32.500 -0.892 0.000 1.256 124 K HN 0.239 nan 8.250 nan 0.000 0.497 125 R N 0.439 120.479 120.500 -0.768 0.000 3.171 125 R HA 0.108 4.447 4.340 -0.001 0.000 0.241 125 R C 0.720 176.872 176.300 -0.247 0.000 1.421 125 R CA -0.371 55.471 56.100 -0.429 0.000 1.444 125 R CB -0.167 29.993 30.300 -0.234 0.000 1.247 125 R HN 0.277 nan 8.270 nan 0.000 0.636 126 W N 0.948 122.248 121.300 -0.001 0.000 2.317 126 W HA -0.209 4.451 4.660 0.000 0.000 0.318 126 W C 1.238 177.767 176.519 0.017 0.000 1.227 126 W CA 0.536 57.889 57.345 0.014 0.000 1.269 126 W CB -0.126 29.351 29.460 0.029 0.000 1.155 126 W HN 0.360 nan 8.180 nan 0.000 0.484 127 D N 0.198 120.727 120.400 0.214 0.000 2.144 127 D HA -0.148 4.491 4.640 -0.001 0.000 0.200 127 D C 1.802 178.148 176.300 0.077 0.000 0.978 127 D CA 1.562 55.638 54.000 0.127 0.000 0.833 127 D CB -0.589 40.265 40.800 0.090 0.000 0.961 127 D HN 0.330 nan 8.370 nan 0.000 0.470 128 E N 0.619 120.844 120.200 0.042 0.000 2.072 128 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 128 E C 2.110 178.726 176.600 0.026 0.000 0.985 128 E CA 0.974 57.383 56.400 0.015 0.000 0.801 128 E CB -0.084 29.604 29.700 -0.019 0.000 0.750 128 E HN 0.208 nan 8.360 nan 0.000 0.452 129 A N 1.613 124.456 122.820 0.039 0.000 1.933 129 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 129 A C 2.409 180.037 177.584 0.073 0.000 1.175 129 A CA 1.608 53.668 52.037 0.038 0.000 0.628 129 A CB -0.633 18.387 19.000 0.033 0.000 0.814 129 A HN 0.287 nan 8.150 nan 0.000 0.444 130 A N -0.590 122.296 122.820 0.110 0.000 1.902 130 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 130 A C 2.229 179.848 177.584 0.059 0.000 1.181 130 A CA 1.788 53.898 52.037 0.121 0.000 0.623 130 A CB -0.883 18.198 19.000 0.135 0.000 0.818 130 A HN 0.374 nan 8.150 nan 0.000 0.443 131 V N 1.028 120.961 119.914 0.031 0.000 2.343 131 V HA -0.253 3.866 4.120 -0.001 0.000 0.247 131 V C 2.504 178.593 176.094 -0.008 0.000 1.051 131 V CA 2.129 64.421 62.300 -0.012 0.000 1.036 131 V CB -0.871 30.948 31.823 -0.006 0.000 0.654 131 V HN 0.743 nan 8.190 nan 0.000 0.451 132 N N 0.117 118.833 118.700 0.028 0.000 2.188 132 N HA -0.114 4.625 4.740 -0.001 0.000 0.184 132 N C 1.883 177.465 175.510 0.120 0.000 1.018 132 N CA 1.292 54.370 53.050 0.047 0.000 0.858 132 N CB -0.042 38.471 38.487 0.044 0.000 0.989 132 N HN 0.423 nan 8.380 nan 0.000 0.426 133 L N 0.766 122.096 121.223 0.178 0.000 2.131 133 L HA -0.090 4.250 4.340 -0.001 0.000 0.210 133 L C 2.460 179.539 176.870 0.348 0.000 1.092 133 L CA 1.016 56.082 54.840 0.377 0.000 0.759 133 L CB -0.334 41.959 42.059 0.389 0.000 0.903 133 L HN 0.164 nan 8.230 nan 0.000 0.435 134 A N -0.462 122.381 122.820 0.039 0.000 2.119 134 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 134 A C 1.290 178.766 177.584 -0.180 0.000 1.153 134 A CA 0.727 52.562 52.037 -0.337 0.000 0.692 134 A CB -0.246 18.280 19.000 -0.789 0.000 0.799 134 A HN 0.258 nan 8.150 nan 0.000 0.458 135 K N 1.814 122.203 120.400 -0.019 0.000 2.307 135 K HA 0.243 4.562 4.320 -0.001 0.000 0.240 135 K C -0.591 176.055 176.600 0.075 0.000 1.214 135 K CA 0.225 56.520 56.287 0.012 0.000 1.149 135 K CB -0.152 32.344 32.500 -0.007 0.000 1.668 135 K HN 0.511 nan 8.250 nan 0.000 0.314 136 S N -1.057 114.746 115.700 0.171 0.000 2.570 136 S HA 0.282 4.751 4.470 -0.001 0.000 0.270 136 S C 0.534 175.291 174.600 0.262 0.000 1.149 136 S CA -1.168 57.155 58.200 0.205 0.000 0.837 136 S CB 1.974 65.429 63.200 0.424 0.000 1.124 136 S HN 0.489 nan 8.310 nan 0.000 0.465 137 R N -0.238 120.391 120.500 0.216 0.000 2.096 137 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 137 R C 1.841 178.328 176.300 0.311 0.000 1.127 137 R CA 1.912 58.139 56.100 0.211 0.000 0.968 137 R CB -0.473 29.924 30.300 0.161 0.000 0.861 137 R HN 0.793 nan 8.270 nan 0.000 0.440 138 W N 0.728 122.158 121.300 0.217 0.000 2.304 138 W HA -0.322 4.338 4.660 -0.000 0.000 0.315 138 W C 1.863 178.515 176.519 0.222 0.000 1.233 138 W CA 2.021 59.512 57.345 0.243 0.000 1.261 138 W CB -0.932 28.752 29.460 0.373 0.000 1.150 138 W HN 0.217 nan 8.180 nan 0.000 0.494 139 Y N 1.401 121.727 120.300 0.043 0.000 2.200 139 Y HA -0.170 4.379 4.550 -0.001 0.000 0.290 139 Y C 2.131 177.958 175.900 -0.121 0.000 1.137 139 Y CA 2.640 60.592 58.100 -0.246 0.000 1.163 139 Y CB -0.923 37.484 38.460 -0.089 0.000 0.988 139 Y HN 0.016 nan 8.280 nan 0.000 0.518 140 N N -0.588 118.180 118.700 0.114 0.000 2.244 140 N HA -0.164 4.575 4.740 -0.001 0.000 0.183 140 N C 1.633 177.104 175.510 -0.064 0.000 1.016 140 N CA 1.297 54.355 53.050 0.013 0.000 0.866 140 N CB -0.037 38.513 38.487 0.104 0.000 0.980 140 N HN 0.365 nan 8.380 nan 0.000 0.430 141 Q N -0.444 119.343 119.800 -0.022 0.000 2.123 141 Q HA 0.054 4.393 4.340 -0.001 0.000 0.196 141 Q C 0.483 176.436 176.000 -0.078 0.000 0.958 141 Q CA 1.071 56.861 55.803 -0.021 0.000 0.841 141 Q CB 0.026 28.793 28.738 0.048 0.000 0.915 141 Q HN 0.417 nan 8.270 nan 0.000 0.455 142 T N -1.510 112.959 114.554 -0.142 0.000 3.401 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.341 142 T C -2.312 172.171 174.700 -0.361 0.000 1.674 142 T CA -1.582 60.410 62.100 -0.180 0.000 1.600 142 T CB 1.346 70.170 68.868 -0.074 0.000 0.974 142 T HN -0.102 nan 8.240 nan 0.000 0.672 143 P HA -0.077 nan 4.420 nan 0.000 0.217 143 P C 1.223 178.251 177.300 -0.453 0.000 1.150 143 P CA 1.020 63.714 63.100 -0.677 0.000 0.832 143 P CB 0.228 31.516 31.700 -0.686 0.000 0.787 144 N N 0.037 118.570 118.700 -0.280 0.000 2.142 144 N HA -0.138 4.601 4.740 -0.001 0.000 0.186 144 N C 2.020 177.428 175.510 -0.171 0.000 1.023 144 N CA 1.014 53.947 53.050 -0.194 0.000 0.852 144 N CB -0.691 37.715 38.487 -0.134 0.000 0.998 144 N HN 0.214 nan 8.380 nan 0.000 0.424 145 R N 0.979 121.389 120.500 -0.150 0.000 2.073 145 R HA 0.060 4.399 4.340 -0.001 0.000 0.229 145 R C 2.053 178.289 176.300 -0.107 0.000 1.120 145 R CA 1.333 57.393 56.100 -0.067 0.000 0.967 145 R CB -0.266 30.046 30.300 0.019 0.000 0.862 145 R HN 0.118 nan 8.270 nan 0.000 0.436 146 A N 1.322 123.919 122.820 -0.372 0.000 1.908 146 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 146 A C 1.999 179.440 177.584 -0.238 0.000 1.181 146 A CA 1.757 53.366 52.037 -0.713 0.000 0.627 146 A CB -0.424 17.785 19.000 -1.318 0.000 0.818 146 A HN 0.405 nan 8.150 nan 0.000 0.445 147 K N -0.700 119.617 120.400 -0.138 0.000 2.103 147 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 147 K C 2.311 178.903 176.600 -0.013 0.000 1.048 147 K CA 1.457 57.745 56.287 0.003 0.000 0.930 147 K CB -0.182 32.306 32.500 -0.021 0.000 0.716 147 K HN 0.410 nan 8.250 nan 0.000 0.444 148 R N 0.157 120.611 120.500 -0.076 0.000 2.075 148 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 148 R C 2.379 178.707 176.300 0.046 0.000 1.126 148 R CA 1.248 57.264 56.100 -0.140 0.000 0.963 148 R CB -0.280 29.782 30.300 -0.396 0.000 0.858 148 R HN 0.177 nan 8.270 nan 0.000 0.435 149 A N 1.145 124.061 122.820 0.160 0.000 1.898 149 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 149 A C 2.131 179.834 177.584 0.198 0.000 1.181 149 A CA 1.022 53.186 52.037 0.211 0.000 0.620 149 A CB -0.389 18.872 19.000 0.434 0.000 0.819 149 A HN 0.157 nan 8.150 nan 0.000 0.442 150 I N -0.404 120.348 120.570 0.303 0.000 2.226 150 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 150 I C 2.523 178.770 176.117 0.218 0.000 1.100 150 I CA 1.731 63.245 61.300 0.357 0.000 1.374 150 I CB -0.553 37.609 38.000 0.270 0.000 1.057 150 I HN 0.241 nan 8.210 nan 0.000 0.413 151 T N 0.021 114.640 114.554 0.108 0.000 2.788 151 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 151 T C 1.871 176.573 174.700 0.003 0.000 1.044 151 T CA 1.960 64.089 62.100 0.048 0.000 1.139 151 T CB -0.331 68.543 68.868 0.009 0.000 0.867 151 T HN 0.392 nan 8.240 nan 0.000 0.454 152 T N 1.621 116.160 114.554 -0.025 0.000 2.708 152 T HA -0.031 4.318 4.350 -0.001 0.000 0.266 152 T C 1.553 176.114 174.700 -0.232 0.000 1.037 152 T CA 0.989 62.985 62.100 -0.173 0.000 1.146 152 T CB -0.460 68.277 68.868 -0.218 0.000 0.865 152 T HN 0.260 nan 8.240 nan 0.000 0.435 153 F N 1.248 121.142 119.950 -0.092 0.000 2.186 153 F HA 0.110 4.637 4.527 -0.001 0.000 0.299 153 F C 2.563 178.238 175.800 -0.208 0.000 1.090 153 F CA 0.540 58.459 58.000 -0.134 0.000 1.307 153 F CB -0.398 38.629 39.000 0.045 0.000 1.019 153 F HN -0.021 nan 8.300 nan 0.000 0.489 154 R N -0.163 120.408 120.500 0.117 0.000 2.066 154 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 154 R C 2.139 178.358 176.300 -0.136 0.000 1.131 154 R CA 2.032 58.170 56.100 0.064 0.000 0.955 154 R CB -0.363 29.998 30.300 0.102 0.000 0.851 154 R HN 0.396 nan 8.270 nan 0.000 0.432 155 T N -4.361 110.092 114.554 -0.169 0.000 3.037 155 T HA 0.180 4.529 4.350 -0.001 0.000 0.252 155 T C 1.262 175.780 174.700 -0.304 0.000 1.073 155 T CA 0.518 62.501 62.100 -0.195 0.000 1.091 155 T CB 0.664 69.465 68.868 -0.112 0.000 0.935 155 T HN 0.384 nan 8.240 nan 0.000 0.488 156 G N 1.859 110.418 108.800 -0.400 0.000 2.179 156 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.257 156 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.257 156 G C 0.231 174.897 174.900 -0.391 0.000 1.010 156 G CA 0.837 45.667 45.100 -0.449 0.000 0.736 156 G HN 1.250 nan 8.290 nan 0.000 0.513 157 T N -4.841 109.511 114.554 -0.337 0.000 2.888 157 T HA 0.590 4.939 4.350 -0.001 0.000 0.288 157 T C 0.346 174.868 174.700 -0.296 0.000 1.063 157 T CA -0.524 61.404 62.100 -0.288 0.000 1.010 157 T CB 1.285 70.091 68.868 -0.103 0.000 1.214 157 T HN 0.292 nan 8.240 nan 0.000 0.533 158 W N 0.328 121.629 121.300 0.002 0.000 3.325 158 W HA 0.257 4.916 4.660 -0.001 0.000 0.370 158 W C 0.837 177.415 176.519 0.098 0.000 1.169 158 W CA -0.582 56.802 57.345 0.064 0.000 1.874 158 W CB 0.063 29.542 29.460 0.033 0.000 1.076 158 W HN 0.717 nan 8.180 nan 0.000 0.684 159 D N 0.833 121.354 120.400 0.203 0.000 2.190 159 D HA -0.214 4.425 4.640 -0.001 0.000 0.200 159 D C 2.196 178.556 176.300 0.100 0.000 0.992 159 D CA 1.644 55.723 54.000 0.132 0.000 0.854 159 D CB -0.484 40.350 40.800 0.057 0.000 0.936 159 D HN 0.217 nan 8.370 nan 0.000 0.462 160 A N -0.601 122.264 122.820 0.077 0.000 2.121 160 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 160 A C 1.312 178.752 177.584 -0.239 0.000 1.154 160 A CA 0.772 52.746 52.037 -0.106 0.000 0.679 160 A CB -0.480 18.399 19.000 -0.203 0.000 0.795 160 A HN 0.273 nan 8.150 nan 0.000 0.458 161 Y N -0.480 119.883 120.300 0.104 0.000 2.444 161 Y HA 0.230 4.779 4.550 -0.002 0.000 0.249 161 Y C 0.354 176.279 175.900 0.042 0.000 1.134 161 Y CA -0.130 58.018 58.100 0.080 0.000 1.261 161 Y CB 0.373 38.905 38.460 0.120 0.000 1.143 161 Y HN 0.056 nan 8.280 nan 0.000 0.523 162 K N 1.408 121.908 120.400 0.167 0.000 2.312 162 K HA 0.210 4.529 4.320 -0.001 0.000 0.287 162 K C -0.037 176.593 176.600 0.049 0.000 1.062 162 K CA 0.429 56.775 56.287 0.098 0.000 0.934 162 K CB 0.418 32.976 32.500 0.097 0.000 1.027 162 K HN 0.372 nan 8.250 nan 0.000 0.478 163 N N 0.173 118.894 118.700 0.035 0.000 2.474 163 N HA -0.168 4.571 4.740 -0.001 0.000 0.172 163 N C -0.173 175.345 175.510 0.014 0.000 1.662 163 N CA 0.016 53.076 53.050 0.016 0.000 3.281 163 N CB -0.838 37.652 38.487 0.005 0.000 1.487 163 N HN 0.205 nan 8.380 nan 0.000 1.114 164 L N 0.000 121.237 121.223 0.024 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.857 54.840 0.028 0.000 0.813 164 L CB 0.000 42.088 42.059 0.049 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502