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 127l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAATRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.789 176.300 -0.851 0.000 1.140 1 M CA 0.000 54.774 55.300 -0.876 0.000 0.988 1 M CB 0.000 31.667 32.600 -1.555 0.000 1.302 2 N N 1.532 119.798 118.700 -0.722 0.000 3.106 2 N HA 0.457 5.196 4.740 -0.001 0.000 0.253 2 N C -0.146 175.204 175.510 -0.266 0.000 1.506 2 N CA -0.675 52.173 53.050 -0.336 0.000 0.876 2 N CB 0.262 38.713 38.487 -0.059 0.000 1.452 2 N HN 0.617 nan 8.380 nan 0.000 0.542 3 I N -0.242 120.285 120.570 -0.072 0.000 2.248 3 I HA -0.072 4.097 4.170 -0.001 0.000 0.248 3 I C 1.125 177.093 176.117 -0.248 0.000 1.107 3 I CA 1.457 62.655 61.300 -0.170 0.000 1.373 3 I CB -0.596 37.257 38.000 -0.244 0.000 1.055 3 I HN 0.606 nan 8.210 nan 0.000 0.418 4 F N 1.000 120.887 119.950 -0.105 0.000 2.075 4 F HA -0.175 4.352 4.527 -0.001 0.000 0.297 4 F C 2.530 178.379 175.800 0.081 0.000 1.113 4 F CA 1.971 59.970 58.000 -0.001 0.000 1.218 4 F CB -0.838 38.141 39.000 -0.035 0.000 0.984 4 F HN 0.112 nan 8.300 nan 0.000 0.472 5 E N -0.217 120.050 120.200 0.112 0.000 2.153 5 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 5 E C 2.189 178.722 176.600 -0.112 0.000 0.988 5 E CA 1.199 57.587 56.400 -0.020 0.000 0.811 5 E CB -0.297 29.319 29.700 -0.140 0.000 0.746 5 E HN 0.439 nan 8.360 nan 0.000 0.466 6 M N 0.706 120.158 119.600 -0.247 0.000 2.086 6 M HA -0.175 4.304 4.480 -0.001 0.000 0.261 6 M C 2.115 178.323 176.300 -0.153 0.000 1.067 6 M CA 1.492 56.563 55.300 -0.381 0.000 1.116 6 M CB 0.029 32.356 32.600 -0.456 0.000 1.348 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.362 120.802 121.223 -0.098 0.000 2.093 7 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 7 L C 2.609 179.417 176.870 -0.104 0.000 1.085 7 L CA 1.158 55.935 54.840 -0.104 0.000 0.755 7 L CB -0.600 41.345 42.059 -0.189 0.000 0.904 7 L HN 0.340 nan 8.230 nan 0.000 0.435 8 R N 0.761 121.224 120.500 -0.061 0.000 2.105 8 R HA -0.162 4.177 4.340 -0.001 0.000 0.239 8 R C 2.043 178.301 176.300 -0.071 0.000 1.135 8 R CA 1.563 57.571 56.100 -0.153 0.000 0.967 8 R CB -0.383 29.861 30.300 -0.093 0.000 0.861 8 R HN 0.281 nan 8.270 nan 0.000 0.442 9 I N 0.311 120.882 120.570 0.001 0.000 2.233 9 I HA -0.216 3.953 4.170 -0.001 0.000 0.243 9 I C 1.447 177.609 176.117 0.076 0.000 1.093 9 I CA 1.406 62.742 61.300 0.060 0.000 1.380 9 I CB -0.230 37.871 38.000 0.167 0.000 1.067 9 I HN 0.195 nan 8.210 nan 0.000 0.413 10 D N 0.354 120.821 120.400 0.112 0.000 2.183 10 D HA -0.119 4.521 4.640 -0.001 0.000 0.203 10 D C 2.038 178.384 176.300 0.076 0.000 0.969 10 D CA 1.024 55.094 54.000 0.118 0.000 0.842 10 D CB -0.008 40.896 40.800 0.174 0.000 0.957 10 D HN 0.347 nan 8.370 nan 0.000 0.484 11 E N 0.022 120.243 120.200 0.034 0.000 2.364 11 E HA 0.223 4.572 4.350 -0.001 0.000 0.196 11 E C 1.381 177.988 176.600 0.011 0.000 0.990 11 E CA 0.465 56.902 56.400 0.062 0.000 0.886 11 E CB 0.810 30.561 29.700 0.085 0.000 0.866 11 E HN 0.179 nan 8.360 nan 0.000 0.493 12 G N 1.672 110.442 108.800 -0.049 0.000 2.741 12 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.222 12 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.222 12 G C -0.951 173.883 174.900 -0.109 0.000 1.364 12 G CA -0.134 44.917 45.100 -0.083 0.000 0.866 12 G HN 0.193 nan 8.290 nan 0.000 0.555 13 L N -0.284 120.870 121.223 -0.116 0.000 2.476 13 L HA 0.877 5.217 4.340 -0.001 0.000 0.269 13 L C -0.211 176.595 176.870 -0.106 0.000 0.965 13 L CA -0.617 54.166 54.840 -0.095 0.000 0.845 13 L CB 1.758 43.767 42.059 -0.084 0.000 1.259 13 L HN 0.820 nan 8.230 nan 0.000 0.403 14 R N 5.169 125.624 120.500 -0.076 0.000 2.575 14 R HA 0.501 4.840 4.340 -0.001 0.000 0.293 14 R C 0.050 176.386 176.300 0.060 0.000 0.983 14 R CA -0.704 55.346 56.100 -0.082 0.000 0.887 14 R CB 1.935 32.037 30.300 -0.330 0.000 1.184 14 R HN 0.729 nan 8.270 nan 0.000 0.445 15 L N 1.928 123.178 121.223 0.046 0.000 2.567 15 L HA 0.143 4.482 4.340 -0.001 0.000 0.225 15 L C 0.251 177.174 176.870 0.089 0.000 1.119 15 L CA 0.683 55.562 54.840 0.066 0.000 0.871 15 L CB -0.246 41.834 42.059 0.035 0.000 1.036 15 L HN 0.338 nan 8.230 nan 0.000 0.459 16 K N 0.752 121.222 120.400 0.116 0.000 2.259 16 K HA 0.489 4.808 4.320 -0.001 0.000 0.249 16 K C -0.392 176.337 176.600 0.216 0.000 0.942 16 K CA -0.982 55.382 56.287 0.127 0.000 0.816 16 K CB 2.391 34.946 32.500 0.093 0.000 1.155 16 K HN -0.135 nan 8.250 nan 0.000 0.428 17 I N 2.915 123.584 120.570 0.164 0.000 2.845 17 I HA -0.131 4.038 4.170 -0.001 0.000 0.296 17 I C -0.197 176.092 176.117 0.286 0.000 1.216 17 I CA 0.426 61.834 61.300 0.181 0.000 1.438 17 I CB -0.350 37.699 38.000 0.082 0.000 1.342 17 I HN 0.616 nan 8.210 nan 0.000 0.577 18 Y N 4.571 124.972 120.300 0.169 0.000 2.669 18 Y HA 0.644 5.193 4.550 -0.001 0.000 0.335 18 Y C -1.129 174.860 175.900 0.147 0.000 1.116 18 Y CA -1.714 56.471 58.100 0.142 0.000 1.081 18 Y CB 0.797 39.306 38.460 0.082 0.000 1.297 18 Y HN 0.256 nan 8.280 nan 0.000 0.484 19 K N 2.079 122.536 120.400 0.094 0.000 2.185 19 K HA 0.227 4.546 4.320 -0.001 0.000 0.269 19 K C -0.899 175.702 176.600 0.002 0.000 0.987 19 K CA -0.826 55.397 56.287 -0.107 0.000 0.865 19 K CB 1.237 33.638 32.500 -0.165 0.000 1.090 19 K HN 0.835 nan 8.250 nan 0.000 0.450 20 D N 0.748 121.078 120.400 -0.117 0.000 2.414 20 D HA -0.074 4.565 4.640 -0.001 0.000 0.259 20 D C 1.128 177.424 176.300 -0.008 0.000 1.269 20 D CA -0.195 53.818 54.000 0.021 0.000 1.028 20 D CB 0.174 40.982 40.800 0.015 0.000 1.093 20 D HN 0.569 nan 8.370 nan 0.000 0.545 21 T N -2.886 111.685 114.554 0.028 0.000 2.929 21 T HA -0.134 4.215 4.350 -0.001 0.000 0.271 21 T C 1.044 175.689 174.700 -0.091 0.000 1.085 21 T CA 0.905 63.000 62.100 -0.008 0.000 1.125 21 T CB -0.234 68.650 68.868 0.027 0.000 0.874 21 T HN 0.420 nan 8.240 nan 0.000 0.494 22 E N 0.877 120.969 120.200 -0.181 0.000 2.479 22 E HA 0.247 4.596 4.350 -0.001 0.000 0.193 22 E C 1.632 177.862 176.600 -0.618 0.000 1.049 22 E CA 0.564 56.742 56.400 -0.370 0.000 0.870 22 E CB 0.143 29.590 29.700 -0.423 0.000 0.944 22 E HN 0.749 nan 8.360 nan 0.000 0.492 23 G N 1.066 109.581 108.800 -0.474 0.000 2.157 23 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.239 23 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.239 23 G C -0.275 174.314 174.900 -0.518 0.000 0.982 23 G CA -0.153 44.682 45.100 -0.441 0.000 0.650 23 G HN 0.134 nan 8.290 nan 0.000 0.527 24 Y N -0.170 119.998 120.300 -0.219 0.000 2.320 24 Y HA 0.645 5.195 4.550 -0.001 0.000 0.324 24 Y C 0.687 176.408 175.900 -0.299 0.000 1.190 24 Y CA -2.010 55.934 58.100 -0.260 0.000 1.215 24 Y CB 0.438 38.819 38.460 -0.133 0.000 1.221 24 Y HN 0.142 nan 8.280 nan 0.000 0.486 25 Y N 1.458 121.804 120.300 0.077 0.000 2.569 25 Y HA 0.253 4.802 4.550 -0.002 0.000 0.332 25 Y C 0.638 176.459 175.900 -0.132 0.000 1.120 25 Y CA 0.154 58.221 58.100 -0.056 0.000 1.416 25 Y CB 0.061 38.512 38.460 -0.015 0.000 1.210 25 Y HN 0.530 nan 8.280 nan 0.000 0.528 26 T N 4.500 118.955 114.554 -0.166 0.000 2.865 26 T HA 0.740 5.089 4.350 -0.001 0.000 0.294 26 T C -1.220 173.315 174.700 -0.275 0.000 1.119 26 T CA -0.726 61.194 62.100 -0.301 0.000 1.007 26 T CB 2.135 70.641 68.868 -0.603 0.000 1.225 26 T HN 0.499 nan 8.240 nan 0.000 0.515 27 I N -0.620 119.968 120.570 0.030 0.000 3.093 27 I HA 0.569 4.738 4.170 -0.001 0.000 0.308 27 I C 0.495 176.819 176.117 0.346 0.000 1.303 27 I CA 0.350 61.805 61.300 0.258 0.000 0.975 27 I CB 1.616 39.727 38.000 0.186 0.000 1.286 27 I HN 0.922 nan 8.210 nan 0.000 0.459 28 G N 4.299 113.283 108.800 0.307 0.000 2.556 28 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.283 28 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.283 28 G C -0.161 174.847 174.900 0.180 0.000 1.177 28 G CA 0.337 45.555 45.100 0.197 0.000 0.978 28 G HN 0.757 nan 8.290 nan 0.000 0.554 29 I N 2.623 123.264 120.570 0.119 0.000 2.325 29 I HA 0.491 4.660 4.170 -0.001 0.000 0.285 29 I C 1.382 177.653 176.117 0.256 0.000 1.128 29 I CA 0.902 62.195 61.300 -0.011 0.000 1.261 29 I CB 0.320 37.995 38.000 -0.542 0.000 1.529 29 I HN 1.840 nan 8.210 nan 0.000 0.557 30 G N 2.568 111.581 108.800 0.356 0.000 2.198 30 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 30 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 30 G C 0.184 175.260 174.900 0.292 0.000 1.025 30 G CA -0.028 45.319 45.100 0.411 0.000 0.769 30 G HN 0.728 nan 8.290 nan 0.000 0.507 31 H N -0.198 118.983 119.070 0.186 0.000 3.067 31 H HA 0.508 5.063 4.556 -0.001 0.000 0.265 31 H C 0.779 176.116 175.328 0.015 0.000 1.234 31 H CA -0.787 55.309 56.048 0.080 0.000 1.452 31 H CB 0.221 30.051 29.762 0.113 0.000 1.527 31 H HN 0.373 nan 8.280 nan 0.000 0.486 32 L N 5.306 126.287 121.223 -0.403 0.000 2.499 32 L HA 0.026 4.365 4.340 -0.001 0.000 0.273 32 L C -0.094 176.589 176.870 -0.312 0.000 1.195 32 L CA 0.555 55.230 54.840 -0.275 0.000 0.882 32 L CB 0.287 42.198 42.059 -0.247 0.000 1.133 32 L HN 0.849 nan 8.230 nan 0.000 0.483 33 L N 2.923 124.089 121.223 -0.094 0.000 2.286 33 L HA 0.273 4.612 4.340 -0.001 0.000 0.203 33 L C 0.770 177.622 176.870 -0.030 0.000 1.068 33 L CA 0.742 55.574 54.840 -0.013 0.000 0.811 33 L CB -0.054 42.048 42.059 0.072 0.000 0.989 33 L HN 0.816 nan 8.230 nan 0.000 0.467 34 T N -1.692 112.848 114.554 -0.023 0.000 2.907 34 T HA 0.174 4.523 4.350 -0.001 0.000 0.344 34 T C -0.627 174.015 174.700 -0.097 0.000 1.675 34 T CA -0.651 61.419 62.100 -0.049 0.000 1.076 34 T CB 1.310 70.192 68.868 0.024 0.000 1.483 34 T HN 0.014 nan 8.240 nan 0.000 0.487 35 K N 1.211 121.472 120.400 -0.232 0.000 2.404 35 K HA 0.205 4.524 4.320 -0.001 0.000 0.194 35 K C 0.897 177.465 176.600 -0.055 0.000 1.023 35 K CA -0.077 55.959 56.287 -0.418 0.000 1.094 35 K CB 0.376 32.458 32.500 -0.697 0.000 0.841 35 K HN 0.485 nan 8.250 nan 0.000 0.523 36 S N 1.914 117.633 115.700 0.031 0.000 2.564 36 S HA 0.125 4.594 4.470 -0.001 0.000 0.278 36 S C -1.868 172.862 174.600 0.217 0.000 1.333 36 S CA -1.315 56.944 58.200 0.098 0.000 1.048 36 S CB 0.790 64.030 63.200 0.067 0.000 0.900 36 S HN -0.082 nan 8.310 nan 0.000 0.505 37 P HA 0.103 nan 4.420 nan 0.000 0.245 37 P C 0.038 177.540 177.300 0.337 0.000 1.212 37 P CA 0.220 63.453 63.100 0.223 0.000 0.774 37 P CB -0.012 31.761 31.700 0.122 0.000 0.999 38 S N 0.304 116.151 115.700 0.245 0.000 2.475 38 S HA 0.198 4.667 4.470 -0.001 0.000 0.281 38 S C 0.984 175.555 174.600 -0.049 0.000 1.198 38 S CA -0.694 57.578 58.200 0.120 0.000 1.063 38 S CB 0.251 63.479 63.200 0.045 0.000 0.972 38 S HN -0.130 nan 8.310 nan 0.000 0.486 39 L N 5.716 126.826 121.223 -0.189 0.000 2.201 39 L HA 0.048 4.387 4.340 -0.001 0.000 0.212 39 L C 1.856 178.538 176.870 -0.314 0.000 1.105 39 L CA 1.740 56.255 54.840 -0.541 0.000 0.775 39 L CB -0.754 41.115 42.059 -0.316 0.000 0.913 39 L HN 0.689 nan 8.230 nan 0.000 0.440 40 N N -0.048 118.561 118.700 -0.153 0.000 2.171 40 N HA -0.062 4.677 4.740 -0.001 0.000 0.184 40 N C 1.834 177.293 175.510 -0.086 0.000 1.021 40 N CA 1.367 54.358 53.050 -0.097 0.000 0.854 40 N CB -0.250 38.207 38.487 -0.051 0.000 0.994 40 N HN 0.479 nan 8.380 nan 0.000 0.426 41 A N 1.077 123.855 122.820 -0.070 0.000 1.933 41 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 41 A C 2.350 179.896 177.584 -0.063 0.000 1.175 41 A CA 1.848 53.859 52.037 -0.043 0.000 0.628 41 A CB -0.648 18.347 19.000 -0.007 0.000 0.814 41 A HN 0.316 nan 8.150 nan 0.000 0.444 42 A N -0.314 122.422 122.820 -0.139 0.000 1.898 42 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 42 A C 2.098 179.618 177.584 -0.107 0.000 1.181 42 A CA 1.818 53.769 52.037 -0.144 0.000 0.620 42 A CB -0.396 18.397 19.000 -0.345 0.000 0.819 42 A HN 0.504 nan 8.150 nan 0.000 0.442 43 K N -0.366 119.955 120.400 -0.132 0.000 2.147 43 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 43 K C 2.425 179.000 176.600 -0.041 0.000 1.049 43 K CA 1.322 57.563 56.287 -0.077 0.000 0.936 43 K CB -0.149 32.305 32.500 -0.076 0.000 0.722 43 K HN 0.471 nan 8.250 nan 0.000 0.446 44 S N 0.710 116.385 115.700 -0.041 0.000 2.368 44 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 44 S C 1.765 176.359 174.600 -0.010 0.000 1.029 44 S CA 1.066 59.252 58.200 -0.023 0.000 0.988 44 S CB -0.077 63.110 63.200 -0.022 0.000 0.838 44 S HN 0.189 nan 8.310 nan 0.000 0.462 45 E N 0.908 121.105 120.200 -0.006 0.000 2.153 45 E HA -0.087 4.262 4.350 -0.001 0.000 0.194 45 E C 2.034 178.652 176.600 0.030 0.000 0.988 45 E CA 0.711 57.120 56.400 0.015 0.000 0.811 45 E CB -0.547 29.167 29.700 0.023 0.000 0.746 45 E HN 0.484 nan 8.360 nan 0.000 0.466 46 L N 1.779 123.014 121.223 0.021 0.000 2.017 46 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 46 L C 1.505 178.382 176.870 0.011 0.000 1.073 46 L CA 1.915 56.771 54.840 0.027 0.000 0.745 46 L CB -0.472 41.599 42.059 0.019 0.000 0.894 46 L HN -0.102 nan 8.230 nan 0.000 0.432 47 D N -0.359 120.043 120.400 0.003 0.000 2.144 47 D HA -0.220 4.419 4.640 -0.001 0.000 0.199 47 D C 2.117 178.418 176.300 0.001 0.000 0.984 47 D CA 1.431 55.430 54.000 -0.001 0.000 0.834 47 D CB -0.051 40.746 40.800 -0.004 0.000 0.955 47 D HN 0.452 nan 8.370 nan 0.000 0.465 48 K N 0.760 121.163 120.400 0.004 0.000 2.057 48 K HA -0.040 4.279 4.320 -0.001 0.000 0.206 48 K C 1.986 178.590 176.600 0.007 0.000 1.050 48 K CA 1.239 57.530 56.287 0.006 0.000 0.935 48 K CB -0.017 32.489 32.500 0.009 0.000 0.715 48 K HN 0.001 nan 8.250 nan 0.000 0.439 49 A N 1.250 124.077 122.820 0.010 0.000 1.898 49 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 49 A C 1.999 179.568 177.584 -0.026 0.000 1.181 49 A CA 1.275 53.309 52.037 -0.005 0.000 0.620 49 A CB -0.371 18.621 19.000 -0.013 0.000 0.819 49 A HN 0.332 nan 8.150 nan 0.000 0.442 50 I N -1.423 119.136 120.570 -0.019 0.000 2.703 50 I HA 0.090 4.259 4.170 -0.001 0.000 0.259 50 I C 1.789 177.901 176.117 -0.008 0.000 1.151 50 I CA 1.368 62.658 61.300 -0.016 0.000 1.470 50 I CB -1.643 36.351 38.000 -0.010 0.000 1.112 50 I HN 0.529 nan 8.210 nan 0.000 0.437 51 G N 2.932 111.730 108.800 -0.005 0.000 2.171 51 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.238 51 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.238 51 G C 0.315 175.214 174.900 -0.002 0.000 1.039 51 G CA 0.460 45.559 45.100 -0.003 0.000 0.759 51 G HN 0.656 nan 8.290 nan 0.000 0.501 52 R N -2.225 118.274 120.500 -0.002 0.000 2.728 52 R HA 0.438 4.777 4.340 -0.001 0.000 0.274 52 R C -1.241 175.058 176.300 -0.001 0.000 1.032 52 R CA -0.965 55.134 56.100 -0.001 0.000 0.866 52 R CB 0.067 30.367 30.300 -0.000 0.000 1.263 52 R HN 0.006 nan 8.270 nan 0.000 0.475 53 N N 0.841 119.541 118.700 -0.001 0.000 2.399 53 N HA 0.047 4.786 4.740 -0.001 0.000 0.259 53 N C 0.639 176.149 175.510 -0.001 0.000 1.160 53 N CA 0.510 53.559 53.050 -0.002 0.000 0.946 53 N CB 1.372 39.858 38.487 -0.002 0.000 1.156 53 N HN 0.669 nan 8.380 nan 0.000 0.489 54 T N -0.265 114.289 114.554 -0.001 0.000 3.044 54 T HA 0.031 4.380 4.350 -0.001 0.000 0.255 54 T C 0.838 175.540 174.700 0.003 0.000 1.073 54 T CA -0.029 62.073 62.100 0.003 0.000 1.125 54 T CB -0.077 68.794 68.868 0.006 0.000 0.908 54 T HN 0.479 nan 8.240 nan 0.000 0.480 55 N N 1.234 119.933 118.700 -0.002 0.000 2.740 55 N HA -0.157 4.582 4.740 -0.001 0.000 0.248 55 N C 0.922 176.431 175.510 -0.001 0.000 1.062 55 N CA 1.371 54.419 53.050 -0.004 0.000 0.704 55 N CB -1.697 36.790 38.487 -0.001 0.000 0.968 55 N HN 1.162 nan 8.380 nan 0.000 0.547 56 G N -2.543 106.256 108.800 -0.002 0.000 2.166 56 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.260 56 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.260 56 G C -0.051 174.866 174.900 0.028 0.000 0.986 56 G CA 0.593 45.697 45.100 0.006 0.000 0.683 56 G HN 0.911 nan 8.290 nan 0.000 0.527 57 V N 1.432 121.361 119.914 0.025 0.000 2.709 57 V HA 0.784 4.903 4.120 -0.001 0.000 0.308 57 V C 0.422 176.533 176.094 0.028 0.000 1.062 57 V CA -0.401 61.918 62.300 0.033 0.000 0.901 57 V CB 1.959 33.798 31.823 0.026 0.000 1.003 57 V HN 0.712 nan 8.190 nan 0.000 0.425 58 I N 1.023 121.614 120.570 0.035 0.000 3.108 58 I HA 0.897 5.066 4.170 -0.001 0.000 0.312 58 I C 0.211 176.344 176.117 0.026 0.000 1.095 58 I CA -0.610 60.707 61.300 0.028 0.000 1.000 58 I CB 2.549 40.569 38.000 0.032 0.000 1.229 58 I HN 0.655 nan 8.210 nan 0.000 0.454 59 T N -1.157 113.409 114.554 0.021 0.000 2.862 59 T HA 0.311 4.660 4.350 -0.001 0.000 0.276 59 T C 0.756 175.469 174.700 0.021 0.000 0.974 59 T CA -0.518 61.593 62.100 0.017 0.000 0.966 59 T CB 1.703 70.578 68.868 0.012 0.000 1.072 59 T HN 0.886 nan 8.240 nan 0.000 0.538 60 K N -0.049 120.361 120.400 0.017 0.000 2.097 60 K HA -0.152 4.167 4.320 -0.001 0.000 0.206 60 K C 1.395 178.011 176.600 0.027 0.000 1.049 60 K CA 1.639 57.937 56.287 0.019 0.000 0.933 60 K CB -0.290 32.215 32.500 0.009 0.000 0.717 60 K HN 0.583 nan 8.250 nan 0.000 0.442 61 D N 0.897 121.309 120.400 0.021 0.000 2.117 61 D HA -0.148 4.491 4.640 -0.001 0.000 0.197 61 D C 1.697 178.016 176.300 0.031 0.000 0.987 61 D CA 1.218 55.232 54.000 0.023 0.000 0.829 61 D CB -0.065 40.742 40.800 0.013 0.000 0.961 61 D HN 0.378 nan 8.370 nan 0.000 0.460 62 E N 0.638 120.854 120.200 0.026 0.000 2.077 62 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 62 E C 2.111 178.733 176.600 0.037 0.000 0.989 62 E CA 0.971 57.385 56.400 0.022 0.000 0.800 62 E CB -0.038 29.670 29.700 0.014 0.000 0.746 62 E HN 0.186 nan 8.360 nan 0.000 0.452 63 A N 1.352 124.202 122.820 0.051 0.000 1.902 63 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 63 A C 1.929 179.596 177.584 0.138 0.000 1.181 63 A CA 1.531 53.616 52.037 0.079 0.000 0.623 63 A CB -0.394 18.644 19.000 0.063 0.000 0.818 63 A HN 0.148 nan 8.150 nan 0.000 0.443 64 E N -0.646 119.631 120.200 0.128 0.000 2.106 64 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 64 E C 2.069 178.789 176.600 0.199 0.000 0.984 64 E CA 1.341 57.861 56.400 0.201 0.000 0.806 64 E CB -0.073 29.705 29.700 0.129 0.000 0.750 64 E HN 0.668 nan 8.360 nan 0.000 0.458 65 K N 0.838 121.307 120.400 0.114 0.000 2.057 65 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 65 K C 2.037 178.696 176.600 0.098 0.000 1.050 65 K CA 0.815 57.151 56.287 0.081 0.000 0.935 65 K CB 0.008 32.530 32.500 0.037 0.000 0.715 65 K HN 0.067 nan 8.250 nan 0.000 0.439 66 L N 0.261 121.534 121.223 0.083 0.000 2.046 66 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 66 L C 2.429 179.446 176.870 0.244 0.000 1.077 66 L CA 1.015 55.878 54.840 0.039 0.000 0.747 66 L CB -0.517 41.453 42.059 -0.149 0.000 0.896 66 L HN 0.229 nan 8.230 nan 0.000 0.432 67 F N 1.428 121.473 119.950 0.158 0.000 2.102 67 F HA -0.198 4.329 4.527 -0.001 0.000 0.298 67 F C 2.463 178.451 175.800 0.314 0.000 1.105 67 F CA 1.447 59.614 58.000 0.278 0.000 1.239 67 F CB -0.557 38.593 39.000 0.250 0.000 0.991 67 F HN 0.096 nan 8.300 nan 0.000 0.474 68 N N 0.597 119.414 118.700 0.195 0.000 2.094 68 N HA -0.220 4.520 4.740 -0.001 0.000 0.191 68 N C 1.869 177.446 175.510 0.112 0.000 1.023 68 N CA 1.782 54.914 53.050 0.137 0.000 0.857 68 N CB -0.576 37.957 38.487 0.077 0.000 1.013 68 N HN 0.539 nan 8.380 nan 0.000 0.426 69 Q N 0.331 120.198 119.800 0.113 0.000 2.084 69 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 69 Q C 1.148 177.210 176.000 0.104 0.000 0.978 69 Q CA 1.116 56.974 55.803 0.090 0.000 0.844 69 Q CB -0.032 28.752 28.738 0.077 0.000 0.898 69 Q HN 0.339 nan 8.270 nan 0.000 0.426 70 D N -0.130 120.374 120.400 0.173 0.000 2.144 70 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 70 D C 1.948 178.360 176.300 0.186 0.000 0.978 70 D CA 0.774 54.886 54.000 0.186 0.000 0.833 70 D CB -0.016 40.966 40.800 0.302 0.000 0.961 70 D HN 0.046 nan 8.370 nan 0.000 0.470 71 V N 1.173 121.155 119.914 0.114 0.000 2.307 71 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 71 V C 2.202 178.266 176.094 -0.050 0.000 1.045 71 V CA 1.587 63.847 62.300 -0.066 0.000 1.024 71 V CB -0.340 31.126 31.823 -0.594 0.000 0.651 71 V HN 0.108 nan 8.190 nan 0.000 0.449 72 D N 0.564 120.958 120.400 -0.009 0.000 2.092 72 D HA -0.176 4.463 4.640 -0.001 0.000 0.193 72 D C 2.182 178.479 176.300 -0.005 0.000 0.994 72 D CA 1.896 55.900 54.000 0.005 0.000 0.828 72 D CB -0.095 40.727 40.800 0.036 0.000 0.963 72 D HN 0.357 nan 8.370 nan 0.000 0.450 73 A N 0.801 123.627 122.820 0.009 0.000 1.902 73 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 73 A C 2.436 180.007 177.584 -0.022 0.000 1.181 73 A CA 2.643 54.677 52.037 -0.005 0.000 0.623 73 A CB -0.983 18.019 19.000 0.003 0.000 0.818 73 A HN 0.333 nan 8.150 nan 0.000 0.443 74 A N -0.817 122.002 122.820 -0.002 0.000 1.883 74 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 74 A C 2.337 179.888 177.584 -0.055 0.000 1.186 74 A CA 2.453 54.488 52.037 -0.004 0.000 0.624 74 A CB -1.399 17.658 19.000 0.096 0.000 0.822 74 A HN 0.455 nan 8.150 nan 0.000 0.444 75 T N -0.682 113.830 114.554 -0.070 0.000 2.708 75 T HA -0.153 4.196 4.350 -0.001 0.000 0.266 75 T C 2.098 176.687 174.700 -0.185 0.000 1.037 75 T CA 1.730 63.742 62.100 -0.146 0.000 1.146 75 T CB -0.242 68.565 68.868 -0.101 0.000 0.865 75 T HN 0.469 nan 8.240 nan 0.000 0.435 76 R N 1.231 121.667 120.500 -0.107 0.000 2.096 76 R HA 0.015 4.354 4.340 -0.001 0.000 0.235 76 R C 2.522 178.765 176.300 -0.096 0.000 1.127 76 R CA 1.623 57.668 56.100 -0.092 0.000 0.968 76 R CB -1.059 29.212 30.300 -0.049 0.000 0.861 76 R HN 0.432 nan 8.270 nan 0.000 0.440 77 G N 0.116 108.864 108.800 -0.087 0.000 2.408 77 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 77 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 77 G C 1.497 176.339 174.900 -0.097 0.000 1.150 77 G CA 0.874 45.928 45.100 -0.075 0.000 0.776 77 G HN 0.338 nan 8.290 nan 0.000 0.542 78 I N 0.453 120.935 120.570 -0.146 0.000 2.179 78 I HA -0.145 4.024 4.170 -0.001 0.000 0.242 78 I C 2.627 178.634 176.117 -0.183 0.000 1.088 78 I CA 0.801 61.991 61.300 -0.184 0.000 1.357 78 I CB -0.111 37.681 38.000 -0.346 0.000 1.051 78 I HN 0.119 nan 8.210 nan 0.000 0.409 79 L N -0.021 121.071 121.223 -0.219 0.000 2.191 79 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 79 L C 2.366 179.193 176.870 -0.072 0.000 1.103 79 L CA 1.184 55.939 54.840 -0.142 0.000 0.769 79 L CB -0.536 41.449 42.059 -0.125 0.000 0.908 79 L HN 0.231 nan 8.230 nan 0.000 0.438 80 R N -0.560 119.899 120.500 -0.068 0.000 2.297 80 R HA 0.039 4.379 4.340 -0.001 0.000 0.197 80 R C 0.720 177.001 176.300 -0.033 0.000 0.943 80 R CA -0.101 55.974 56.100 -0.041 0.000 1.038 80 R CB -0.075 30.202 30.300 -0.038 0.000 0.957 80 R HN 0.222 nan 8.270 nan 0.000 0.484 81 N N 0.928 119.605 118.700 -0.038 0.000 2.414 81 N HA 0.093 4.832 4.740 -0.001 0.000 0.256 81 N C 0.484 175.988 175.510 -0.011 0.000 1.029 81 N CA 0.055 53.091 53.050 -0.023 0.000 0.948 81 N CB 1.666 40.137 38.487 -0.027 0.000 1.102 81 N HN 0.027 nan 8.380 nan 0.000 0.496 82 A N 4.653 127.471 122.820 -0.004 0.000 2.024 82 A HA -0.132 4.188 4.320 -0.001 0.000 0.220 82 A C 1.999 179.589 177.584 0.010 0.000 1.164 82 A CA 1.304 53.343 52.037 0.003 0.000 0.643 82 A CB -0.095 18.906 19.000 0.002 0.000 0.806 82 A HN 0.756 nan 8.150 nan 0.000 0.451 83 K N -1.020 119.385 120.400 0.010 0.000 2.262 83 K HA 0.207 4.527 4.320 -0.001 0.000 0.200 83 K C 1.612 178.227 176.600 0.025 0.000 1.049 83 K CA 0.537 56.834 56.287 0.017 0.000 0.979 83 K CB -0.061 32.449 32.500 0.017 0.000 0.773 83 K HN 0.510 nan 8.250 nan 0.000 0.474 84 L N 0.254 121.490 121.223 0.021 0.000 2.253 84 L HA -0.002 4.337 4.340 -0.001 0.000 0.205 84 L C 2.385 179.294 176.870 0.066 0.000 1.078 84 L CA 0.532 55.394 54.840 0.037 0.000 0.805 84 L CB -0.270 41.796 42.059 0.012 0.000 0.963 84 L HN 0.038 nan 8.230 nan 0.000 0.459 85 K N 0.878 121.301 120.400 0.038 0.000 2.059 85 K HA -0.191 4.128 4.320 -0.001 0.000 0.212 85 K C -0.628 176.042 176.600 0.118 0.000 1.050 85 K CA 1.843 58.167 56.287 0.063 0.000 0.927 85 K CB -0.726 31.788 32.500 0.025 0.000 0.714 85 K HN 0.170 nan 8.250 nan 0.000 0.447 86 P HA -0.095 nan 4.420 nan 0.000 0.219 86 P C 1.365 178.719 177.300 0.089 0.000 1.150 86 P CA 0.866 64.011 63.100 0.075 0.000 0.814 86 P CB 0.059 31.785 31.700 0.044 0.000 0.787 87 V N -1.064 118.910 119.914 0.101 0.000 2.307 87 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 87 V C 2.433 178.616 176.094 0.148 0.000 1.045 87 V CA 1.629 63.992 62.300 0.105 0.000 1.024 87 V CB -1.477 30.400 31.823 0.091 0.000 0.651 87 V HN -0.006 nan 8.190 nan 0.000 0.449 88 Y N 1.454 121.785 120.300 0.051 0.000 2.128 88 Y HA -0.273 4.275 4.550 -0.003 0.000 0.284 88 Y C 2.398 178.329 175.900 0.052 0.000 1.154 88 Y CA 2.140 60.275 58.100 0.057 0.000 1.149 88 Y CB -0.304 38.179 38.460 0.038 0.000 0.976 88 Y HN 0.300 nan 8.280 nan 0.000 0.505 89 D N -0.811 119.705 120.400 0.193 0.000 2.178 89 D HA -0.167 4.472 4.640 -0.001 0.000 0.201 89 D C 2.406 178.719 176.300 0.022 0.000 0.980 89 D CA 1.611 55.670 54.000 0.098 0.000 0.842 89 D CB -0.444 40.430 40.800 0.123 0.000 0.948 89 D HN 0.496 nan 8.370 nan 0.000 0.472 90 S N -0.449 115.274 115.700 0.038 0.000 2.481 90 S HA -0.025 4.445 4.470 -0.001 0.000 0.231 90 S C 1.092 175.719 174.600 0.045 0.000 0.996 90 S CA 0.013 58.236 58.200 0.039 0.000 0.942 90 S CB -0.267 62.962 63.200 0.048 0.000 0.768 90 S HN 0.109 nan 8.310 nan 0.000 0.520 91 L N 3.058 124.282 121.223 0.002 0.000 2.439 91 L HA 0.338 4.677 4.340 -0.001 0.000 0.261 91 L C 0.674 177.497 176.870 -0.079 0.000 1.153 91 L CA -0.836 54.004 54.840 0.001 0.000 0.808 91 L CB 0.379 42.418 42.059 -0.032 0.000 1.126 91 L HN 0.388 nan 8.230 nan 0.000 0.460 92 D N 1.181 121.541 120.400 -0.067 0.000 2.377 92 D HA 0.099 4.738 4.640 -0.001 0.000 0.245 92 D C 0.778 176.978 176.300 -0.167 0.000 1.196 92 D CA -0.122 53.816 54.000 -0.104 0.000 0.962 92 D CB 1.427 42.164 40.800 -0.105 0.000 1.127 92 D HN 0.571 nan 8.370 nan 0.000 0.471 93 A N 0.842 123.580 122.820 -0.137 0.000 1.908 93 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 93 A C 2.380 179.859 177.584 -0.175 0.000 1.181 93 A CA 1.671 53.635 52.037 -0.122 0.000 0.627 93 A CB -0.929 18.047 19.000 -0.039 0.000 0.818 93 A HN 0.453 nan 8.150 nan 0.000 0.445 94 V N -0.095 119.646 119.914 -0.288 0.000 2.295 94 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 94 V C 2.601 178.363 176.094 -0.552 0.000 1.049 94 V CA 2.282 64.234 62.300 -0.580 0.000 1.024 94 V CB -0.823 30.516 31.823 -0.806 0.000 0.648 94 V HN 0.538 nan 8.190 nan 0.000 0.447 95 R N -0.424 119.831 120.500 -0.407 0.000 2.148 95 R HA -0.051 4.289 4.340 -0.001 0.000 0.227 95 R C 2.506 178.678 176.300 -0.213 0.000 1.103 95 R CA 0.914 56.819 56.100 -0.325 0.000 0.983 95 R CB -0.303 29.903 30.300 -0.156 0.000 0.874 95 R HN 0.464 nan 8.270 nan 0.000 0.451 96 R N 0.459 120.827 120.500 -0.220 0.000 2.105 96 R HA -0.103 4.237 4.340 -0.001 0.000 0.239 96 R C 2.308 178.579 176.300 -0.050 0.000 1.135 96 R CA 1.481 57.451 56.100 -0.217 0.000 0.967 96 R CB -0.327 29.717 30.300 -0.427 0.000 0.861 96 R HN 0.203 nan 8.270 nan 0.000 0.442 97 A N 1.024 123.779 122.820 -0.109 0.000 1.933 97 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 97 A C 2.340 179.849 177.584 -0.125 0.000 1.175 97 A CA 1.640 53.651 52.037 -0.043 0.000 0.628 97 A CB -0.587 18.476 19.000 0.104 0.000 0.814 97 A HN 0.409 nan 8.150 nan 0.000 0.444 98 A N -0.584 122.035 122.820 -0.334 0.000 1.902 98 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 98 A C 2.116 179.535 177.584 -0.275 0.000 1.181 98 A CA 1.747 53.462 52.037 -0.538 0.000 0.623 98 A CB -0.560 17.569 19.000 -1.451 0.000 0.818 98 A HN 0.634 nan 8.150 nan 0.000 0.443 99 L N -0.151 121.058 121.223 -0.023 0.000 2.093 99 L HA -0.031 4.309 4.340 -0.001 0.000 0.208 99 L C 2.171 179.114 176.870 0.120 0.000 1.085 99 L CA 1.492 56.470 54.840 0.230 0.000 0.755 99 L CB -0.368 41.898 42.059 0.346 0.000 0.904 99 L HN 0.436 nan 8.230 nan 0.000 0.435 100 I N -0.457 120.177 120.570 0.107 0.000 2.252 100 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 100 I C 2.351 178.509 176.117 0.070 0.000 1.102 100 I CA 1.208 62.554 61.300 0.078 0.000 1.385 100 I CB -0.592 37.439 38.000 0.052 0.000 1.064 100 I HN 0.420 nan 8.210 nan 0.000 0.414 101 N N 1.536 120.254 118.700 0.030 0.000 2.043 101 N HA -0.201 4.538 4.740 -0.001 0.000 0.193 101 N C 1.967 177.545 175.510 0.113 0.000 1.037 101 N CA 1.840 54.924 53.050 0.057 0.000 0.851 101 N CB -0.121 38.391 38.487 0.043 0.000 1.027 101 N HN 0.271 nan 8.380 nan 0.000 0.422 102 M N -0.006 119.614 119.600 0.033 0.000 2.159 102 M HA -0.131 4.348 4.480 -0.001 0.000 0.263 102 M C 2.210 178.465 176.300 -0.075 0.000 1.063 102 M CA 1.054 56.288 55.300 -0.111 0.000 1.110 102 M CB -0.152 32.250 32.600 -0.329 0.000 1.374 102 M HN -0.044 nan 8.290 nan 0.000 0.411 103 V N -0.243 119.665 119.914 -0.010 0.000 2.427 103 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 103 V C 2.093 178.226 176.094 0.065 0.000 1.051 103 V CA 1.734 64.034 62.300 -0.001 0.000 1.048 103 V CB -0.758 31.065 31.823 -0.001 0.000 0.666 103 V HN 0.368 nan 8.190 nan 0.000 0.456 104 F N 0.626 120.566 119.950 -0.016 0.000 2.171 104 F HA -0.229 4.297 4.527 -0.002 0.000 0.300 104 F C 2.536 178.360 175.800 0.040 0.000 1.090 104 F CA 2.351 60.364 58.000 0.021 0.000 1.293 104 F CB -0.091 38.941 39.000 0.052 0.000 1.013 104 F HN 0.145 nan 8.300 nan 0.000 0.486 105 Q N 0.024 120.000 119.800 0.292 0.000 2.123 105 Q HA -0.132 4.207 4.340 -0.001 0.000 0.196 105 Q C 1.957 178.015 176.000 0.097 0.000 0.958 105 Q CA 1.695 57.635 55.803 0.228 0.000 0.841 105 Q CB -0.047 28.852 28.738 0.269 0.000 0.915 105 Q HN 0.611 nan 8.270 nan 0.000 0.455 106 M N -2.324 117.292 119.600 0.027 0.000 2.313 106 M HA 0.413 4.892 4.480 -0.001 0.000 0.273 106 M C 0.387 176.675 176.300 -0.019 0.000 1.049 106 M CA 0.493 55.793 55.300 0.001 0.000 1.004 106 M CB 1.328 33.916 32.600 -0.020 0.000 1.461 106 M HN 0.093 nan 8.290 nan 0.000 0.514 107 G N 1.972 110.748 108.800 -0.040 0.000 2.716 107 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.686 107 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.686 107 G C -0.110 174.765 174.900 -0.041 0.000 1.337 107 G CA 0.056 45.127 45.100 -0.048 0.000 0.829 107 G HN 0.568 nan 8.290 nan 0.000 0.599 108 E N -0.337 119.839 120.200 -0.040 0.000 2.106 108 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 108 E C 2.450 179.041 176.600 -0.015 0.000 0.984 108 E CA 1.860 58.240 56.400 -0.033 0.000 0.806 108 E CB -0.107 29.571 29.700 -0.036 0.000 0.750 108 E HN 0.619 nan 8.360 nan 0.000 0.458 109 T N -0.258 114.291 114.554 -0.009 0.000 2.777 109 T HA -0.080 4.269 4.350 -0.001 0.000 0.266 109 T C 1.708 176.430 174.700 0.036 0.000 1.040 109 T CA 1.099 63.205 62.100 0.009 0.000 1.141 109 T CB -0.528 68.343 68.868 0.004 0.000 0.868 109 T HN 0.375 nan 8.240 nan 0.000 0.444 110 G N 1.274 110.096 108.800 0.038 0.000 2.446 110 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 110 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 110 G C 1.697 176.689 174.900 0.154 0.000 1.168 110 G CA 1.054 46.209 45.100 0.092 0.000 0.771 110 G HN 0.438 nan 8.290 nan 0.000 0.551 111 V N 1.653 121.573 119.914 0.011 0.000 2.307 111 V HA -0.096 4.023 4.120 -0.001 0.000 0.245 111 V C 3.323 179.460 176.094 0.071 0.000 1.045 111 V CA 1.860 64.107 62.300 -0.089 0.000 1.024 111 V CB -1.003 30.702 31.823 -0.198 0.000 0.651 111 V HN 0.466 nan 8.190 nan 0.000 0.449 112 A N 0.653 123.505 122.820 0.054 0.000 2.139 112 A HA -0.122 4.198 4.320 -0.001 0.000 0.221 112 A C 2.241 179.884 177.584 0.098 0.000 1.159 112 A CA 1.785 53.858 52.037 0.060 0.000 0.662 112 A CB -0.945 18.073 19.000 0.030 0.000 0.796 112 A HN 0.581 nan 8.150 nan 0.000 0.463 113 G N -2.120 106.771 108.800 0.151 0.000 2.712 113 G HA2 0.131 4.090 3.960 -0.001 0.000 0.212 113 G HA3 0.131 4.090 3.960 -0.001 0.000 0.212 113 G C 0.438 175.399 174.900 0.102 0.000 1.142 113 G CA -0.023 45.143 45.100 0.110 0.000 0.789 113 G HN 0.378 nan 8.290 nan 0.000 0.535 114 F N 2.534 122.466 119.950 -0.030 0.000 2.859 114 F HA 0.197 4.723 4.527 -0.003 0.000 0.315 114 F C 2.093 177.873 175.800 -0.032 0.000 1.207 114 F CA -0.420 57.561 58.000 -0.030 0.000 1.370 114 F CB -0.794 38.173 39.000 -0.055 0.000 1.314 114 F HN -0.056 nan 8.300 nan 0.000 0.555 115 T N -0.600 114.001 114.554 0.079 0.000 2.620 115 T HA -0.311 4.038 4.350 -0.001 0.000 0.267 115 T C 2.020 176.736 174.700 0.027 0.000 1.044 115 T CA 2.028 64.153 62.100 0.040 0.000 1.161 115 T CB -0.149 68.725 68.868 0.010 0.000 0.862 115 T HN 0.353 nan 8.240 nan 0.000 0.438 116 N N 1.051 119.758 118.700 0.011 0.000 2.120 116 N HA -0.049 4.690 4.740 -0.001 0.000 0.188 116 N C 2.219 177.735 175.510 0.010 0.000 1.024 116 N CA 1.315 54.365 53.050 0.000 0.000 0.852 116 N CB -0.581 37.897 38.487 -0.015 0.000 1.003 116 N HN 0.348 nan 8.380 nan 0.000 0.424 117 S N 1.441 117.171 115.700 0.050 0.000 2.368 117 S HA 0.050 4.519 4.470 -0.001 0.000 0.224 117 S C 2.203 176.792 174.600 -0.019 0.000 1.029 117 S CA 0.526 58.751 58.200 0.042 0.000 0.988 117 S CB -0.276 63.008 63.200 0.141 0.000 0.838 117 S HN 0.230 nan 8.310 nan 0.000 0.462 118 L N 1.165 122.392 121.223 0.008 0.000 2.042 118 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 118 L C 2.799 179.652 176.870 -0.027 0.000 1.076 118 L CA 1.363 56.192 54.840 -0.019 0.000 0.749 118 L CB -0.475 41.594 42.059 0.017 0.000 0.893 118 L HN 0.281 nan 8.230 nan 0.000 0.432 119 R N 0.369 120.856 120.500 -0.022 0.000 2.081 119 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 119 R C 2.307 178.566 176.300 -0.068 0.000 1.131 119 R CA 1.540 57.618 56.100 -0.037 0.000 0.960 119 R CB -0.144 30.138 30.300 -0.029 0.000 0.856 119 R HN 0.283 nan 8.270 nan 0.000 0.436 120 M N 0.409 119.966 119.600 -0.072 0.000 2.175 120 M HA -0.134 4.346 4.480 -0.001 0.000 0.264 120 M C 2.187 178.388 176.300 -0.165 0.000 1.063 120 M CA 1.381 56.614 55.300 -0.112 0.000 1.119 120 M CB -0.099 32.453 32.600 -0.079 0.000 1.377 120 M HN 0.178 nan 8.290 nan 0.000 0.415 121 L N -0.320 120.837 121.223 -0.111 0.000 2.017 121 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 121 L C 2.649 179.453 176.870 -0.110 0.000 1.073 121 L CA 1.472 56.275 54.840 -0.062 0.000 0.745 121 L CB -0.670 41.360 42.059 -0.049 0.000 0.894 121 L HN 0.381 nan 8.230 nan 0.000 0.432 122 Q N -0.051 119.704 119.800 -0.075 0.000 2.226 122 Q HA -0.241 4.098 4.340 -0.001 0.000 0.204 122 Q C 1.986 177.905 176.000 -0.135 0.000 0.975 122 Q CA 1.419 57.187 55.803 -0.060 0.000 0.866 122 Q CB 0.106 28.826 28.738 -0.030 0.000 0.915 122 Q HN 0.538 nan 8.270 nan 0.000 0.440 123 Q N -0.191 119.490 119.800 -0.198 0.000 2.403 123 Q HA 0.020 4.360 4.340 -0.001 0.000 0.203 123 Q C -0.433 175.328 176.000 -0.398 0.000 0.932 123 Q CA 0.279 55.945 55.803 -0.228 0.000 0.945 123 Q CB 0.473 29.103 28.738 -0.182 0.000 1.045 123 Q HN 0.227 nan 8.270 nan 0.000 0.511 124 K N 0.282 120.271 120.400 -0.685 0.000 3.117 124 K HA -0.194 4.125 4.320 -0.001 0.000 0.269 124 K C -0.668 175.128 176.600 -1.340 0.000 1.098 124 K CA 0.503 55.911 56.287 -1.466 0.000 0.785 124 K CB -1.446 30.480 32.500 -0.958 0.000 1.242 124 K HN 0.220 nan 8.250 nan 0.000 0.491 125 R N 0.454 120.481 120.500 -0.789 0.000 3.171 125 R HA 0.109 4.449 4.340 -0.001 0.000 0.241 125 R C 0.728 176.877 176.300 -0.251 0.000 1.421 125 R CA -0.337 55.500 56.100 -0.438 0.000 1.444 125 R CB -0.197 29.960 30.300 -0.238 0.000 1.247 125 R HN 0.288 nan 8.270 nan 0.000 0.636 126 W N 0.642 121.939 121.300 -0.005 0.000 2.335 126 W HA -0.185 4.475 4.660 -0.000 0.000 0.311 126 W C 1.206 177.733 176.519 0.013 0.000 1.213 126 W CA 0.456 57.807 57.345 0.009 0.000 1.274 126 W CB -0.064 29.412 29.460 0.027 0.000 1.148 126 W HN 0.378 nan 8.180 nan 0.000 0.498 127 D N 0.230 120.759 120.400 0.215 0.000 2.117 127 D HA -0.141 4.498 4.640 -0.001 0.000 0.198 127 D C 1.830 178.176 176.300 0.078 0.000 0.982 127 D CA 1.461 55.538 54.000 0.129 0.000 0.828 127 D CB -0.431 40.423 40.800 0.089 0.000 0.967 127 D HN 0.273 nan 8.370 nan 0.000 0.464 128 E N 0.390 120.615 120.200 0.042 0.000 2.072 128 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 128 E C 2.067 178.681 176.600 0.023 0.000 0.985 128 E CA 0.978 57.386 56.400 0.013 0.000 0.801 128 E CB -0.064 29.623 29.700 -0.022 0.000 0.750 128 E HN 0.208 nan 8.360 nan 0.000 0.452 129 A N 1.498 124.342 122.820 0.039 0.000 1.930 129 A HA -0.079 4.240 4.320 -0.001 0.000 0.217 129 A C 2.393 180.021 177.584 0.074 0.000 1.175 129 A CA 1.523 53.584 52.037 0.039 0.000 0.627 129 A CB -0.592 18.430 19.000 0.036 0.000 0.815 129 A HN 0.286 nan 8.150 nan 0.000 0.443 130 A N -0.549 122.336 122.820 0.109 0.000 1.902 130 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 130 A C 2.240 179.854 177.584 0.050 0.000 1.181 130 A CA 1.825 53.932 52.037 0.115 0.000 0.623 130 A CB -0.878 18.198 19.000 0.126 0.000 0.818 130 A HN 0.361 nan 8.150 nan 0.000 0.443 131 V N 0.963 120.893 119.914 0.027 0.000 2.270 131 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 131 V C 2.524 178.609 176.094 -0.015 0.000 1.043 131 V CA 2.122 64.413 62.300 -0.015 0.000 1.014 131 V CB -0.876 30.942 31.823 -0.007 0.000 0.645 131 V HN 0.740 nan 8.190 nan 0.000 0.447 132 N N 0.179 118.889 118.700 0.017 0.000 2.120 132 N HA -0.146 4.593 4.740 -0.001 0.000 0.188 132 N C 1.901 177.464 175.510 0.088 0.000 1.024 132 N CA 1.465 54.533 53.050 0.029 0.000 0.852 132 N CB -0.109 38.394 38.487 0.028 0.000 1.003 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.800 122.116 121.223 0.155 0.000 2.127 133 L HA -0.132 4.207 4.340 -0.001 0.000 0.211 133 L C 2.451 179.519 176.870 0.330 0.000 1.089 133 L CA 1.182 56.236 54.840 0.357 0.000 0.757 133 L CB -0.345 41.962 42.059 0.413 0.000 0.899 133 L HN 0.181 nan 8.230 nan 0.000 0.434 134 A N -0.396 122.430 122.820 0.011 0.000 2.119 134 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 134 A C 1.188 178.661 177.584 -0.184 0.000 1.153 134 A CA 0.654 52.462 52.037 -0.382 0.000 0.692 134 A CB -0.258 18.206 19.000 -0.894 0.000 0.799 134 A HN 0.288 nan 8.150 nan 0.000 0.458 135 K N 1.803 122.187 120.400 -0.027 0.000 2.307 135 K HA 0.285 4.604 4.320 -0.001 0.000 0.240 135 K C -0.568 176.066 176.600 0.056 0.000 1.214 135 K CA 0.260 56.552 56.287 0.008 0.000 1.149 135 K CB -0.106 32.385 32.500 -0.014 0.000 1.668 135 K HN 0.460 nan 8.250 nan 0.000 0.314 136 S N -0.845 114.949 115.700 0.155 0.000 2.565 136 S HA 0.273 4.742 4.470 -0.001 0.000 0.269 136 S C 0.516 175.271 174.600 0.257 0.000 1.153 136 S CA -1.188 57.125 58.200 0.188 0.000 0.835 136 S CB 1.888 65.314 63.200 0.375 0.000 1.122 136 S HN 0.514 nan 8.310 nan 0.000 0.462 137 R N -0.163 120.468 120.500 0.219 0.000 2.096 137 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 137 R C 1.865 178.348 176.300 0.305 0.000 1.127 137 R CA 2.035 58.263 56.100 0.214 0.000 0.968 137 R CB -0.502 29.900 30.300 0.171 0.000 0.861 137 R HN 0.789 nan 8.270 nan 0.000 0.440 138 W N 0.687 122.120 121.300 0.223 0.000 2.302 138 W HA -0.325 4.335 4.660 -0.000 0.000 0.320 138 W C 1.883 178.537 176.519 0.225 0.000 1.241 138 W CA 2.047 59.540 57.345 0.247 0.000 1.264 138 W CB -0.973 28.710 29.460 0.372 0.000 1.154 138 W HN 0.218 nan 8.180 nan 0.000 0.483 139 Y N 1.467 121.782 120.300 0.025 0.000 2.200 139 Y HA -0.196 4.353 4.550 -0.001 0.000 0.290 139 Y C 2.141 177.958 175.900 -0.138 0.000 1.137 139 Y CA 2.662 60.602 58.100 -0.266 0.000 1.163 139 Y CB -0.898 37.502 38.460 -0.100 0.000 0.988 139 Y HN 0.017 nan 8.280 nan 0.000 0.518 140 N N -0.599 118.140 118.700 0.065 0.000 2.244 140 N HA -0.163 4.577 4.740 -0.001 0.000 0.183 140 N C 1.648 177.109 175.510 -0.081 0.000 1.016 140 N CA 1.275 54.315 53.050 -0.017 0.000 0.866 140 N CB -0.062 38.473 38.487 0.080 0.000 0.980 140 N HN 0.333 nan 8.380 nan 0.000 0.430 141 Q N -0.419 119.360 119.800 -0.035 0.000 2.123 141 Q HA 0.055 4.395 4.340 -0.001 0.000 0.196 141 Q C 0.474 176.424 176.000 -0.085 0.000 0.958 141 Q CA 1.105 56.892 55.803 -0.027 0.000 0.841 141 Q CB -0.122 28.646 28.738 0.050 0.000 0.915 141 Q HN 0.432 nan 8.270 nan 0.000 0.455 142 T N -1.728 112.732 114.554 -0.158 0.000 3.401 142 T HA 0.314 4.663 4.350 -0.001 0.000 0.341 142 T C -2.354 172.115 174.700 -0.384 0.000 1.674 142 T CA -1.646 60.337 62.100 -0.194 0.000 1.600 142 T CB 1.365 70.185 68.868 -0.080 0.000 0.974 142 T HN -0.111 nan 8.240 nan 0.000 0.672 143 P HA -0.093 nan 4.420 nan 0.000 0.216 143 P C 1.380 178.404 177.300 -0.460 0.000 1.153 143 P CA 1.093 63.790 63.100 -0.672 0.000 0.848 143 P CB 0.190 31.536 31.700 -0.589 0.000 0.787 144 N N -0.206 118.328 118.700 -0.277 0.000 2.084 144 N HA -0.156 4.583 4.740 -0.001 0.000 0.190 144 N C 1.999 177.408 175.510 -0.167 0.000 1.030 144 N CA 1.039 53.976 53.050 -0.188 0.000 0.849 144 N CB -0.693 37.715 38.487 -0.132 0.000 1.012 144 N HN 0.189 nan 8.380 nan 0.000 0.423 145 R N 0.885 121.297 120.500 -0.147 0.000 2.066 145 R HA 0.021 4.360 4.340 -0.001 0.000 0.232 145 R C 2.096 178.340 176.300 -0.094 0.000 1.131 145 R CA 1.292 57.353 56.100 -0.065 0.000 0.955 145 R CB -0.212 30.104 30.300 0.027 0.000 0.851 145 R HN 0.160 nan 8.270 nan 0.000 0.432 146 A N 1.361 123.971 122.820 -0.350 0.000 1.908 146 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 146 A C 1.996 179.470 177.584 -0.184 0.000 1.181 146 A CA 1.752 53.405 52.037 -0.641 0.000 0.627 146 A CB -0.368 17.801 19.000 -1.385 0.000 0.818 146 A HN 0.366 nan 8.150 nan 0.000 0.445 147 K N -0.682 119.656 120.400 -0.103 0.000 2.097 147 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 147 K C 2.307 178.915 176.600 0.013 0.000 1.049 147 K CA 1.419 57.728 56.287 0.035 0.000 0.933 147 K CB -0.185 32.318 32.500 0.006 0.000 0.717 147 K HN 0.401 nan 8.250 nan 0.000 0.442 148 R N 0.385 120.850 120.500 -0.058 0.000 2.081 148 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 148 R C 2.288 178.634 176.300 0.078 0.000 1.131 148 R CA 1.298 57.326 56.100 -0.119 0.000 0.960 148 R CB -0.389 29.682 30.300 -0.382 0.000 0.856 148 R HN 0.029 nan 8.270 nan 0.000 0.436 149 V N 1.245 121.270 119.914 0.184 0.000 2.358 149 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 149 V C 2.252 178.483 176.094 0.229 0.000 1.047 149 V CA 1.536 63.980 62.300 0.241 0.000 1.035 149 V CB -0.340 31.741 31.823 0.430 0.000 0.658 149 V HN 0.255 nan 8.190 nan 0.000 0.452 150 I N 0.133 120.902 120.570 0.331 0.000 2.226 150 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 150 I C 2.519 178.775 176.117 0.232 0.000 1.100 150 I CA 1.893 63.416 61.300 0.373 0.000 1.374 150 I CB -0.576 37.595 38.000 0.286 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N -0.120 114.512 114.554 0.129 0.000 2.833 151 T HA -0.146 4.203 4.350 -0.001 0.000 0.269 151 T C 1.850 176.564 174.700 0.023 0.000 1.054 151 T CA 1.819 63.960 62.100 0.069 0.000 1.135 151 T CB -0.292 68.596 68.868 0.034 0.000 0.869 151 T HN 0.397 nan 8.240 nan 0.000 0.466 152 T N 1.601 116.157 114.554 0.003 0.000 2.777 152 T HA -0.015 4.334 4.350 -0.001 0.000 0.266 152 T C 1.527 176.092 174.700 -0.224 0.000 1.040 152 T CA 0.934 62.944 62.100 -0.150 0.000 1.141 152 T CB -0.425 68.331 68.868 -0.187 0.000 0.868 152 T HN 0.264 nan 8.240 nan 0.000 0.444 153 F N 1.320 121.212 119.950 -0.097 0.000 2.186 153 F HA 0.117 4.644 4.527 -0.001 0.000 0.299 153 F C 2.568 178.222 175.800 -0.242 0.000 1.090 153 F CA 0.511 58.417 58.000 -0.156 0.000 1.307 153 F CB -0.436 38.583 39.000 0.031 0.000 1.019 153 F HN -0.027 nan 8.300 nan 0.000 0.489 154 R N -0.148 120.421 120.500 0.114 0.000 2.073 154 R HA -0.163 4.176 4.340 -0.001 0.000 0.234 154 R C 2.172 178.392 176.300 -0.133 0.000 1.134 154 R CA 2.172 58.306 56.100 0.058 0.000 0.952 154 R CB -0.433 29.926 30.300 0.099 0.000 0.850 154 R HN 0.417 nan 8.270 nan 0.000 0.433 155 T N -4.492 109.963 114.554 -0.165 0.000 3.037 155 T HA 0.174 4.523 4.350 -0.001 0.000 0.252 155 T C 1.279 175.801 174.700 -0.297 0.000 1.073 155 T CA 0.578 62.567 62.100 -0.186 0.000 1.091 155 T CB 0.647 69.454 68.868 -0.102 0.000 0.935 155 T HN 0.403 nan 8.240 nan 0.000 0.488 156 G N 1.802 110.361 108.800 -0.402 0.000 2.179 156 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.257 156 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.257 156 G C 0.238 174.898 174.900 -0.401 0.000 1.010 156 G CA 0.856 45.684 45.100 -0.454 0.000 0.736 156 G HN 1.275 nan 8.290 nan 0.000 0.513 157 T N -4.679 109.665 114.554 -0.350 0.000 2.888 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.288 157 T C 0.299 174.820 174.700 -0.299 0.000 1.063 157 T CA -0.558 61.364 62.100 -0.297 0.000 1.010 157 T CB 1.336 70.143 68.868 -0.101 0.000 1.214 157 T HN 0.310 nan 8.240 nan 0.000 0.533 158 W N 0.361 121.660 121.300 -0.001 0.000 3.305 158 W HA 0.267 4.926 4.660 -0.001 0.000 0.392 158 W C 0.862 177.440 176.519 0.099 0.000 1.121 158 W CA -0.597 56.783 57.345 0.059 0.000 1.909 158 W CB 0.041 29.517 29.460 0.027 0.000 1.065 158 W HN 0.731 nan 8.180 nan 0.000 0.714 159 D N 0.929 121.457 120.400 0.215 0.000 2.158 159 D HA -0.217 4.422 4.640 -0.001 0.000 0.197 159 D C 2.223 178.598 176.300 0.126 0.000 0.995 159 D CA 1.724 55.813 54.000 0.147 0.000 0.846 159 D CB -0.457 40.384 40.800 0.069 0.000 0.941 159 D HN 0.202 nan 8.370 nan 0.000 0.456 160 A N -0.660 122.228 122.820 0.113 0.000 2.172 160 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 160 A C 1.278 178.748 177.584 -0.190 0.000 1.154 160 A CA 0.770 52.776 52.037 -0.053 0.000 0.701 160 A CB -0.535 18.394 19.000 -0.118 0.000 0.789 160 A HN 0.280 nan 8.150 nan 0.000 0.465 161 Y N -0.465 119.903 120.300 0.114 0.000 2.458 161 Y HA 0.253 4.802 4.550 -0.002 0.000 0.256 161 Y C 1.010 176.935 175.900 0.042 0.000 1.159 161 Y CA -0.001 58.150 58.100 0.084 0.000 1.261 161 Y CB 0.293 38.822 38.460 0.114 0.000 1.119 161 Y HN 0.128 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.159 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.342 56.287 0.091 0.000 0.838 162 K CB 0.000 32.557 32.500 0.094 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543