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 1l79_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAFI DATA SEQUENCE NMVFQMGETG IAGFTNSLRM 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 0.000 175.740 176.300 -0.933 0.000 1.140 1 M CA 0.000 54.759 55.300 -0.902 0.000 0.988 1 M CB 0.000 31.706 32.600 -1.489 0.000 1.302 2 N N 2.491 120.755 118.700 -0.726 0.000 2.934 2 N HA 0.500 5.239 4.740 -0.001 0.000 0.253 2 N C -0.034 175.332 175.510 -0.241 0.000 1.466 2 N CA -0.766 52.088 53.050 -0.327 0.000 0.858 2 N CB 0.375 38.826 38.487 -0.059 0.000 1.459 2 N HN 0.590 nan 8.380 nan 0.000 0.532 3 I N -0.261 120.276 120.570 -0.055 0.000 2.194 3 I HA -0.100 4.070 4.170 -0.001 0.000 0.246 3 I C 1.194 177.169 176.117 -0.237 0.000 1.093 3 I CA 1.569 62.779 61.300 -0.149 0.000 1.355 3 I CB -0.431 37.449 38.000 -0.199 0.000 1.046 3 I HN 0.601 nan 8.210 nan 0.000 0.413 4 F N 0.958 120.854 119.950 -0.090 0.000 2.102 4 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 4 F C 2.500 178.360 175.800 0.099 0.000 1.105 4 F CA 1.939 59.947 58.000 0.012 0.000 1.239 4 F CB -0.786 38.194 39.000 -0.034 0.000 0.991 4 F HN 0.124 nan 8.300 nan 0.000 0.474 5 E N -0.251 120.028 120.200 0.131 0.000 2.150 5 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 5 E C 2.166 178.718 176.600 -0.080 0.000 0.985 5 E CA 1.098 57.502 56.400 0.006 0.000 0.814 5 E CB -0.279 29.353 29.700 -0.112 0.000 0.752 5 E HN 0.450 nan 8.360 nan 0.000 0.466 6 M N 0.689 120.172 119.600 -0.196 0.000 2.099 6 M HA -0.132 4.347 4.480 -0.001 0.000 0.262 6 M C 2.051 178.265 176.300 -0.144 0.000 1.067 6 M CA 1.420 56.521 55.300 -0.332 0.000 1.124 6 M CB 0.090 32.466 32.600 -0.374 0.000 1.353 6 M HN 0.123 nan 8.290 nan 0.000 0.410 7 L N -0.223 120.945 121.223 -0.091 0.000 2.141 7 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 7 L C 2.568 179.373 176.870 -0.108 0.000 1.094 7 L CA 1.018 55.794 54.840 -0.107 0.000 0.763 7 L CB -0.535 41.394 42.059 -0.216 0.000 0.908 7 L HN 0.344 nan 8.230 nan 0.000 0.437 8 R N 0.614 121.074 120.500 -0.066 0.000 2.189 8 R HA -0.101 4.238 4.340 -0.001 0.000 0.223 8 R C 1.968 178.234 176.300 -0.056 0.000 1.092 8 R CA 1.301 57.313 56.100 -0.146 0.000 0.989 8 R CB -0.272 29.978 30.300 -0.082 0.000 0.876 8 R HN 0.294 nan 8.270 nan 0.000 0.457 9 I N 0.207 120.785 120.570 0.014 0.000 2.333 9 I HA -0.168 4.001 4.170 -0.001 0.000 0.246 9 I C 1.276 177.445 176.117 0.086 0.000 1.106 9 I CA 1.168 62.513 61.300 0.074 0.000 1.411 9 I CB -0.172 37.939 38.000 0.185 0.000 1.082 9 I HN 0.167 nan 8.210 nan 0.000 0.420 10 D N 0.480 120.952 120.400 0.120 0.000 2.178 10 D HA -0.125 4.514 4.640 -0.001 0.000 0.202 10 D C 1.977 178.323 176.300 0.077 0.000 0.974 10 D CA 1.058 55.130 54.000 0.121 0.000 0.841 10 D CB 0.029 40.935 40.800 0.175 0.000 0.953 10 D HN 0.323 nan 8.370 nan 0.000 0.478 11 E N -0.236 119.985 120.200 0.035 0.000 2.413 11 E HA 0.233 4.583 4.350 -0.001 0.000 0.203 11 E C 1.359 177.965 176.600 0.010 0.000 0.957 11 E CA 0.455 56.891 56.400 0.060 0.000 0.950 11 E CB 0.882 30.619 29.700 0.062 0.000 0.957 11 E HN 0.167 nan 8.360 nan 0.000 0.497 12 G N 1.759 110.531 108.800 -0.047 0.000 2.698 12 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.233 12 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.233 12 G C -0.841 173.998 174.900 -0.103 0.000 1.352 12 G CA -0.058 44.994 45.100 -0.079 0.000 0.879 12 G HN 0.201 nan 8.290 nan 0.000 0.567 13 L N -0.328 120.831 121.223 -0.107 0.000 2.438 13 L HA 0.891 5.230 4.340 -0.001 0.000 0.270 13 L C -0.207 176.607 176.870 -0.094 0.000 0.972 13 L CA -0.677 54.113 54.840 -0.085 0.000 0.831 13 L CB 1.864 43.878 42.059 -0.074 0.000 1.273 13 L HN 0.838 nan 8.230 nan 0.000 0.405 14 R N 5.373 125.838 120.500 -0.058 0.000 2.574 14 R HA 0.485 4.825 4.340 -0.001 0.000 0.288 14 R C -0.075 176.262 176.300 0.062 0.000 1.004 14 R CA -0.718 55.343 56.100 -0.065 0.000 0.895 14 R CB 1.912 32.047 30.300 -0.274 0.000 1.191 14 R HN 0.726 nan 8.270 nan 0.000 0.444 15 L N 1.270 122.520 121.223 0.045 0.000 2.592 15 L HA 0.175 4.514 4.340 -0.001 0.000 0.227 15 L C 0.433 177.354 176.870 0.084 0.000 1.127 15 L CA 0.466 55.343 54.840 0.062 0.000 0.884 15 L CB -0.109 41.969 42.059 0.033 0.000 1.065 15 L HN 0.353 nan 8.230 nan 0.000 0.457 16 K N 0.690 121.158 120.400 0.114 0.000 2.316 16 K HA 0.437 4.756 4.320 -0.001 0.000 0.251 16 K C -0.330 176.398 176.600 0.214 0.000 0.934 16 K CA -0.575 55.786 56.287 0.123 0.000 0.802 16 K CB 1.508 34.061 32.500 0.088 0.000 1.171 16 K HN -0.129 nan 8.250 nan 0.000 0.426 17 I N 5.416 126.082 120.570 0.160 0.000 2.826 17 I HA -0.036 4.133 4.170 -0.001 0.000 0.295 17 I C -0.181 176.100 176.117 0.274 0.000 1.213 17 I CA 0.590 61.990 61.300 0.167 0.000 1.436 17 I CB -0.198 37.833 38.000 0.052 0.000 1.348 17 I HN 0.657 nan 8.210 nan 0.000 0.570 18 Y N 4.523 124.928 120.300 0.174 0.000 2.715 18 Y HA 0.662 5.211 4.550 -0.001 0.000 0.331 18 Y C -1.129 174.880 175.900 0.181 0.000 1.197 18 Y CA -1.645 56.549 58.100 0.157 0.000 1.079 18 Y CB 0.861 39.375 38.460 0.091 0.000 1.298 18 Y HN 0.239 nan 8.280 nan 0.000 0.477 19 K N 1.787 122.280 120.400 0.155 0.000 2.182 19 K HA 0.243 4.563 4.320 -0.001 0.000 0.262 19 K C -0.969 175.649 176.600 0.029 0.000 0.957 19 K CA -0.856 55.389 56.287 -0.070 0.000 0.842 19 K CB 1.355 33.784 32.500 -0.118 0.000 1.099 19 K HN 0.838 nan 8.250 nan 0.000 0.438 20 D N 0.463 120.807 120.400 -0.094 0.000 2.376 20 D HA -0.080 4.559 4.640 -0.001 0.000 0.268 20 D C 1.201 177.506 176.300 0.008 0.000 1.252 20 D CA -0.088 53.941 54.000 0.047 0.000 1.041 20 D CB -0.059 40.759 40.800 0.030 0.000 1.109 20 D HN 0.541 nan 8.370 nan 0.000 0.552 21 T N -3.091 111.480 114.554 0.028 0.000 2.962 21 T HA -0.103 4.247 4.350 -0.001 0.000 0.270 21 T C 1.024 175.663 174.700 -0.101 0.000 1.088 21 T CA 0.853 62.944 62.100 -0.015 0.000 1.127 21 T CB -0.238 68.639 68.868 0.015 0.000 0.883 21 T HN 0.383 nan 8.240 nan 0.000 0.493 22 E N 0.717 120.801 120.200 -0.193 0.000 2.474 22 E HA 0.259 4.609 4.350 -0.001 0.000 0.195 22 E C 1.515 177.739 176.600 -0.628 0.000 1.039 22 E CA 0.526 56.699 56.400 -0.378 0.000 0.881 22 E CB 0.316 29.747 29.700 -0.448 0.000 0.970 22 E HN 0.732 nan 8.360 nan 0.000 0.486 23 G N 1.265 109.772 108.800 -0.487 0.000 2.131 23 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.223 23 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.223 23 G C -0.311 174.286 174.900 -0.504 0.000 0.990 23 G CA -0.130 44.706 45.100 -0.439 0.000 0.671 23 G HN 0.130 nan 8.290 nan 0.000 0.521 24 Y N -0.428 119.731 120.300 -0.236 0.000 2.320 24 Y HA 0.639 5.189 4.550 -0.001 0.000 0.324 24 Y C 0.723 176.440 175.900 -0.306 0.000 1.190 24 Y CA -1.953 55.979 58.100 -0.281 0.000 1.215 24 Y CB 0.468 38.838 38.460 -0.151 0.000 1.221 24 Y HN 0.148 nan 8.280 nan 0.000 0.486 25 Y N 1.474 121.815 120.300 0.069 0.000 2.632 25 Y HA 0.237 4.786 4.550 -0.001 0.000 0.329 25 Y C 0.602 176.411 175.900 -0.153 0.000 1.174 25 Y CA 0.074 58.136 58.100 -0.064 0.000 1.469 25 Y CB 0.073 38.522 38.460 -0.018 0.000 1.242 25 Y HN 0.540 nan 8.280 nan 0.000 0.540 26 T N 4.648 119.084 114.554 -0.197 0.000 2.883 26 T HA 0.710 5.059 4.350 -0.001 0.000 0.296 26 T C -1.166 173.361 174.700 -0.289 0.000 1.117 26 T CA -0.727 61.176 62.100 -0.328 0.000 1.006 26 T CB 2.109 70.575 68.868 -0.670 0.000 1.191 26 T HN 0.511 nan 8.240 nan 0.000 0.508 27 I N -0.412 120.177 120.570 0.032 0.000 3.102 27 I HA 0.584 4.753 4.170 -0.001 0.000 0.310 27 I C 0.543 176.860 176.117 0.334 0.000 1.246 27 I CA 0.221 61.671 61.300 0.249 0.000 0.979 27 I CB 1.639 39.743 38.000 0.174 0.000 1.267 27 I HN 0.921 nan 8.210 nan 0.000 0.451 28 G N 4.363 113.334 108.800 0.285 0.000 2.550 28 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.277 28 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.277 28 G C -0.134 174.872 174.900 0.175 0.000 1.190 28 G CA 0.287 45.501 45.100 0.190 0.000 0.971 28 G HN 0.718 nan 8.290 nan 0.000 0.559 29 I N 2.732 123.366 120.570 0.107 0.000 2.204 29 I HA 0.456 4.626 4.170 -0.001 0.000 0.285 29 I C 1.516 177.783 176.117 0.249 0.000 1.112 29 I CA 1.088 62.371 61.300 -0.029 0.000 1.502 29 I CB 0.013 37.652 38.000 -0.602 0.000 1.499 29 I HN 1.808 nan 8.210 nan 0.000 0.661 30 G N 2.377 111.383 108.800 0.342 0.000 2.160 30 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.251 30 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.251 30 G C 0.247 175.308 174.900 0.269 0.000 1.008 30 G CA -0.020 45.325 45.100 0.407 0.000 0.724 30 G HN 0.710 nan 8.290 nan 0.000 0.514 31 H N -0.159 119.014 119.070 0.172 0.000 3.004 31 H HA 0.500 5.055 4.556 -0.001 0.000 0.267 31 H C 0.811 176.136 175.328 -0.005 0.000 1.165 31 H CA -0.738 55.347 56.048 0.062 0.000 1.450 31 H CB 0.198 30.021 29.762 0.102 0.000 1.488 31 H HN 0.383 nan 8.280 nan 0.000 0.478 32 L N 5.539 126.503 121.223 -0.431 0.000 2.559 32 L HA -0.011 4.328 4.340 -0.001 0.000 0.274 32 L C -0.082 176.585 176.870 -0.337 0.000 1.205 32 L CA 0.600 55.251 54.840 -0.315 0.000 0.907 32 L CB 0.197 42.095 42.059 -0.269 0.000 1.153 32 L HN 0.856 nan 8.230 nan 0.000 0.490 33 L N 3.217 124.374 121.223 -0.111 0.000 2.200 33 L HA 0.249 4.588 4.340 -0.001 0.000 0.200 33 L C 0.816 177.662 176.870 -0.040 0.000 1.072 33 L CA 0.716 55.545 54.840 -0.018 0.000 0.787 33 L CB -0.001 42.101 42.059 0.072 0.000 0.957 33 L HN 0.795 nan 8.230 nan 0.000 0.459 34 T N -1.740 112.793 114.554 -0.034 0.000 2.893 34 T HA 0.200 4.549 4.350 -0.001 0.000 0.337 34 T C -0.447 174.175 174.700 -0.129 0.000 1.587 34 T CA -0.643 61.421 62.100 -0.061 0.000 1.066 34 T CB 1.459 70.343 68.868 0.027 0.000 1.414 34 T HN -0.002 nan 8.240 nan 0.000 0.488 35 K N 1.208 121.447 120.400 -0.268 0.000 2.404 35 K HA 0.206 4.526 4.320 -0.001 0.000 0.194 35 K C 1.022 177.562 176.600 -0.100 0.000 1.023 35 K CA -0.103 55.896 56.287 -0.480 0.000 1.094 35 K CB 0.368 32.437 32.500 -0.719 0.000 0.841 35 K HN 0.469 nan 8.250 nan 0.000 0.523 36 S N 1.367 117.071 115.700 0.006 0.000 2.593 36 S HA 0.142 4.611 4.470 -0.001 0.000 0.269 36 S C -1.892 172.822 174.600 0.190 0.000 1.334 36 S CA -1.255 56.994 58.200 0.081 0.000 1.015 36 S CB 0.794 64.034 63.200 0.067 0.000 0.912 36 S HN -0.138 nan 8.310 nan 0.000 0.541 37 P HA 0.162 nan 4.420 nan 0.000 0.240 37 P C -0.063 177.433 177.300 0.326 0.000 1.190 37 P CA 0.219 63.444 63.100 0.209 0.000 0.781 37 P CB 0.101 31.871 31.700 0.116 0.000 0.931 38 S N 0.488 116.323 115.700 0.225 0.000 2.448 38 S HA 0.135 4.605 4.470 -0.001 0.000 0.279 38 S C 1.126 175.720 174.600 -0.010 0.000 1.195 38 S CA -0.576 57.697 58.200 0.122 0.000 1.051 38 S CB -0.098 63.133 63.200 0.052 0.000 0.948 38 S HN -0.115 nan 8.310 nan 0.000 0.493 39 L N 6.140 127.277 121.223 -0.144 0.000 2.265 39 L HA 0.002 4.342 4.340 -0.001 0.000 0.215 39 L C 1.774 178.477 176.870 -0.278 0.000 1.117 39 L CA 1.756 56.311 54.840 -0.475 0.000 0.782 39 L CB -0.504 41.351 42.059 -0.340 0.000 0.914 39 L HN 0.633 nan 8.230 nan 0.000 0.441 40 N N -0.147 118.474 118.700 -0.132 0.000 2.250 40 N HA -0.024 4.715 4.740 -0.001 0.000 0.181 40 N C 1.835 177.301 175.510 -0.072 0.000 1.017 40 N CA 1.264 54.262 53.050 -0.086 0.000 0.866 40 N CB -0.175 38.285 38.487 -0.045 0.000 0.985 40 N HN 0.486 nan 8.380 nan 0.000 0.429 41 A N 1.241 124.028 122.820 -0.054 0.000 1.933 41 A HA -0.010 4.309 4.320 -0.001 0.000 0.218 41 A C 2.370 179.928 177.584 -0.044 0.000 1.175 41 A CA 1.869 53.889 52.037 -0.029 0.000 0.628 41 A CB -0.699 18.303 19.000 0.003 0.000 0.814 41 A HN 0.308 nan 8.150 nan 0.000 0.444 42 A N -0.168 122.593 122.820 -0.098 0.000 1.877 42 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 42 A C 2.114 179.642 177.584 -0.093 0.000 1.186 42 A CA 1.874 53.842 52.037 -0.115 0.000 0.620 42 A CB -0.467 18.327 19.000 -0.344 0.000 0.822 42 A HN 0.529 nan 8.150 nan 0.000 0.443 43 K N -0.468 119.862 120.400 -0.118 0.000 2.097 43 K HA -0.113 4.207 4.320 -0.001 0.000 0.206 43 K C 2.457 179.034 176.600 -0.038 0.000 1.049 43 K CA 1.336 57.580 56.287 -0.072 0.000 0.933 43 K CB -0.188 32.268 32.500 -0.073 0.000 0.717 43 K HN 0.459 nan 8.250 nan 0.000 0.442 44 S N 0.809 116.487 115.700 -0.036 0.000 2.345 44 S HA -0.142 4.327 4.470 -0.001 0.000 0.220 44 S C 1.818 176.413 174.600 -0.007 0.000 1.031 44 S CA 1.142 59.331 58.200 -0.019 0.000 0.996 44 S CB -0.055 63.133 63.200 -0.019 0.000 0.882 44 S HN 0.199 nan 8.310 nan 0.000 0.445 45 E N 0.850 121.049 120.200 -0.002 0.000 2.077 45 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 45 E C 2.103 178.720 176.600 0.029 0.000 0.989 45 E CA 0.812 57.222 56.400 0.017 0.000 0.800 45 E CB -0.626 29.088 29.700 0.025 0.000 0.746 45 E HN 0.448 nan 8.360 nan 0.000 0.452 46 L N 1.983 123.220 121.223 0.023 0.000 2.012 46 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 46 L C 1.609 178.483 176.870 0.007 0.000 1.073 46 L CA 1.962 56.816 54.840 0.024 0.000 0.748 46 L CB -0.543 41.526 42.059 0.016 0.000 0.891 46 L HN -0.068 nan 8.230 nan 0.000 0.431 47 D N -0.490 119.911 120.400 0.000 0.000 2.144 47 D HA -0.224 4.415 4.640 -0.001 0.000 0.199 47 D C 2.143 178.442 176.300 -0.001 0.000 0.984 47 D CA 1.331 55.329 54.000 -0.002 0.000 0.834 47 D CB -0.027 40.770 40.800 -0.005 0.000 0.955 47 D HN 0.433 nan 8.370 nan 0.000 0.465 48 K N 0.654 121.056 120.400 0.003 0.000 2.057 48 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 48 K C 1.971 178.575 176.600 0.006 0.000 1.050 48 K CA 1.222 57.512 56.287 0.005 0.000 0.935 48 K CB 0.006 32.512 32.500 0.009 0.000 0.715 48 K HN 0.003 nan 8.250 nan 0.000 0.439 49 A N 1.018 123.843 122.820 0.008 0.000 1.930 49 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 49 A C 1.909 179.476 177.584 -0.029 0.000 1.175 49 A CA 1.147 53.178 52.037 -0.010 0.000 0.627 49 A CB -0.304 18.682 19.000 -0.024 0.000 0.815 49 A HN 0.310 nan 8.150 nan 0.000 0.443 50 I N -1.410 119.147 120.570 -0.022 0.000 2.852 50 I HA 0.115 4.285 4.170 -0.001 0.000 0.264 50 I C 1.757 177.868 176.117 -0.009 0.000 1.179 50 I CA 1.244 62.533 61.300 -0.019 0.000 1.480 50 I CB -1.572 36.419 38.000 -0.015 0.000 1.111 50 I HN 0.506 nan 8.210 nan 0.000 0.441 51 G N 2.965 111.762 108.800 -0.006 0.000 2.160 51 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.244 51 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.244 51 G C 0.340 175.239 174.900 -0.003 0.000 1.022 51 G CA 0.516 45.614 45.100 -0.003 0.000 0.741 51 G HN 0.632 nan 8.290 nan 0.000 0.508 52 R N -2.045 118.453 120.500 -0.003 0.000 2.733 52 R HA 0.514 4.853 4.340 -0.001 0.000 0.272 52 R C -1.059 175.240 176.300 -0.003 0.000 1.029 52 R CA -0.939 55.160 56.100 -0.002 0.000 0.888 52 R CB 0.262 30.561 30.300 -0.001 0.000 1.251 52 R HN 0.021 nan 8.270 nan 0.000 0.464 53 N N 0.568 119.266 118.700 -0.003 0.000 2.399 53 N HA 0.050 4.789 4.740 -0.001 0.000 0.259 53 N C 0.569 176.077 175.510 -0.003 0.000 1.160 53 N CA 0.281 53.329 53.050 -0.004 0.000 0.946 53 N CB 1.271 39.755 38.487 -0.003 0.000 1.156 53 N HN 0.670 nan 8.380 nan 0.000 0.489 54 T N -0.043 114.509 114.554 -0.003 0.000 3.051 54 T HA 0.062 4.411 4.350 -0.001 0.000 0.255 54 T C 0.834 175.534 174.700 -0.001 0.000 1.085 54 T CA -0.079 62.020 62.100 -0.000 0.000 1.109 54 T CB -0.050 68.819 68.868 0.002 0.000 0.921 54 T HN 0.499 nan 8.240 nan 0.000 0.488 55 N N 1.001 119.698 118.700 -0.006 0.000 2.747 55 N HA -0.160 4.579 4.740 -0.001 0.000 0.249 55 N C 0.976 176.483 175.510 -0.006 0.000 1.107 55 N CA 1.402 54.447 53.050 -0.007 0.000 0.707 55 N CB -1.632 36.853 38.487 -0.004 0.000 1.054 55 N HN 1.121 nan 8.380 nan 0.000 0.555 56 G N -2.874 105.922 108.800 -0.007 0.000 2.184 56 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.264 56 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.264 56 G C -0.041 174.872 174.900 0.022 0.000 0.975 56 G CA 0.560 45.660 45.100 -0.001 0.000 0.642 56 G HN 0.846 nan 8.290 nan 0.000 0.536 57 V N 1.694 121.620 119.914 0.020 0.000 2.656 57 V HA 0.789 4.909 4.120 -0.001 0.000 0.307 57 V C 0.423 176.532 176.094 0.025 0.000 1.051 57 V CA -0.382 61.935 62.300 0.028 0.000 0.893 57 V CB 1.895 33.731 31.823 0.022 0.000 0.999 57 V HN 0.732 nan 8.190 nan 0.000 0.426 58 I N 0.949 121.537 120.570 0.031 0.000 3.002 58 I HA 0.862 5.032 4.170 -0.001 0.000 0.310 58 I C 0.247 176.379 176.117 0.024 0.000 1.087 58 I CA -0.611 60.704 61.300 0.025 0.000 1.017 58 I CB 2.535 40.551 38.000 0.027 0.000 1.226 58 I HN 0.655 nan 8.210 nan 0.000 0.443 59 T N -0.700 113.865 114.554 0.019 0.000 2.847 59 T HA 0.270 4.619 4.350 -0.001 0.000 0.279 59 T C 0.811 175.523 174.700 0.021 0.000 0.984 59 T CA -0.411 61.699 62.100 0.017 0.000 0.988 59 T CB 1.620 70.495 68.868 0.012 0.000 1.040 59 T HN 0.917 nan 8.240 nan 0.000 0.528 60 K N 0.161 120.571 120.400 0.017 0.000 2.063 60 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 60 K C 1.465 178.082 176.600 0.029 0.000 1.048 60 K CA 1.847 58.146 56.287 0.020 0.000 0.928 60 K CB -0.309 32.198 32.500 0.012 0.000 0.713 60 K HN 0.613 nan 8.250 nan 0.000 0.442 61 D N 0.779 121.193 120.400 0.023 0.000 2.117 61 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 61 D C 1.717 178.036 176.300 0.032 0.000 0.987 61 D CA 1.234 55.249 54.000 0.025 0.000 0.829 61 D CB -0.072 40.736 40.800 0.014 0.000 0.961 61 D HN 0.399 nan 8.370 nan 0.000 0.460 62 E N 0.573 120.789 120.200 0.026 0.000 2.072 62 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 62 E C 2.111 178.732 176.600 0.035 0.000 0.985 62 E CA 0.920 57.333 56.400 0.022 0.000 0.801 62 E CB -0.027 29.680 29.700 0.011 0.000 0.750 62 E HN 0.185 nan 8.360 nan 0.000 0.452 63 A N 1.275 124.124 122.820 0.048 0.000 1.933 63 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 63 A C 1.904 179.567 177.584 0.132 0.000 1.175 63 A CA 1.502 53.583 52.037 0.073 0.000 0.628 63 A CB -0.342 18.695 19.000 0.061 0.000 0.814 63 A HN 0.143 nan 8.150 nan 0.000 0.444 64 E N -0.735 119.543 120.200 0.129 0.000 2.152 64 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 64 E C 2.030 178.749 176.600 0.200 0.000 0.983 64 E CA 1.168 57.694 56.400 0.209 0.000 0.818 64 E CB -0.041 29.743 29.700 0.140 0.000 0.758 64 E HN 0.662 nan 8.360 nan 0.000 0.467 65 K N 0.943 121.410 120.400 0.113 0.000 2.026 65 K HA -0.131 4.189 4.320 -0.001 0.000 0.208 65 K C 1.978 178.642 176.600 0.106 0.000 1.048 65 K CA 0.924 57.261 56.287 0.084 0.000 0.929 65 K CB -0.035 32.489 32.500 0.040 0.000 0.713 65 K HN 0.049 nan 8.250 nan 0.000 0.439 66 L N 0.185 121.461 121.223 0.089 0.000 2.042 66 L HA -0.185 4.155 4.340 -0.001 0.000 0.210 66 L C 2.430 179.454 176.870 0.258 0.000 1.076 66 L CA 1.140 56.011 54.840 0.052 0.000 0.749 66 L CB -0.572 41.402 42.059 -0.141 0.000 0.893 66 L HN 0.231 nan 8.230 nan 0.000 0.432 67 F N 1.534 121.583 119.950 0.165 0.000 2.095 67 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 67 F C 2.461 178.452 175.800 0.319 0.000 1.104 67 F CA 1.534 59.702 58.000 0.279 0.000 1.232 67 F CB -0.585 38.566 39.000 0.251 0.000 0.987 67 F HN 0.121 nan 8.300 nan 0.000 0.475 68 N N 0.539 119.375 118.700 0.226 0.000 2.104 68 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 68 N C 1.843 177.428 175.510 0.125 0.000 1.024 68 N CA 1.712 54.847 53.050 0.143 0.000 0.853 68 N CB -0.591 37.939 38.487 0.071 0.000 1.008 68 N HN 0.544 nan 8.380 nan 0.000 0.424 69 Q N 0.293 120.170 119.800 0.129 0.000 2.119 69 Q HA -0.090 4.250 4.340 -0.001 0.000 0.201 69 Q C 0.993 177.066 176.000 0.121 0.000 0.972 69 Q CA 1.002 56.868 55.803 0.104 0.000 0.847 69 Q CB 0.025 28.816 28.738 0.089 0.000 0.903 69 Q HN 0.348 nan 8.270 nan 0.000 0.433 70 D N -0.092 120.425 120.400 0.196 0.000 2.183 70 D HA -0.092 4.547 4.640 -0.001 0.000 0.203 70 D C 1.934 178.357 176.300 0.205 0.000 0.969 70 D CA 0.716 54.842 54.000 0.210 0.000 0.842 70 D CB 0.016 40.992 40.800 0.294 0.000 0.957 70 D HN 0.046 nan 8.370 nan 0.000 0.484 71 V N 1.013 120.997 119.914 0.117 0.000 2.323 71 V HA -0.212 3.908 4.120 -0.001 0.000 0.244 71 V C 2.136 178.220 176.094 -0.016 0.000 1.041 71 V CA 1.664 63.937 62.300 -0.045 0.000 1.025 71 V CB -0.415 31.086 31.823 -0.536 0.000 0.656 71 V HN 0.060 nan 8.190 nan 0.000 0.451 72 D N 0.489 120.899 120.400 0.016 0.000 2.116 72 D HA -0.200 4.439 4.640 -0.001 0.000 0.193 72 D C 2.089 178.399 176.300 0.016 0.000 0.998 72 D CA 1.833 55.849 54.000 0.027 0.000 0.836 72 D CB -0.169 40.660 40.800 0.049 0.000 0.951 72 D HN 0.378 nan 8.370 nan 0.000 0.449 73 A N 0.109 122.946 122.820 0.028 0.000 1.969 73 A HA 0.130 4.449 4.320 -0.001 0.000 0.218 73 A C 2.295 179.877 177.584 -0.003 0.000 1.169 73 A CA 1.894 53.938 52.037 0.010 0.000 0.635 73 A CB -0.850 18.159 19.000 0.014 0.000 0.810 73 A HN 0.316 nan 8.150 nan 0.000 0.445 74 A N -0.185 122.645 122.820 0.017 0.000 1.851 74 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 74 A C 2.208 179.777 177.584 -0.025 0.000 1.195 74 A CA 1.939 53.985 52.037 0.016 0.000 0.622 74 A CB -1.191 17.869 19.000 0.098 0.000 0.831 74 A HN 0.438 nan 8.150 nan 0.000 0.444 75 V N -0.008 119.882 119.914 -0.041 0.000 2.250 75 V HA -0.349 3.771 4.120 -0.001 0.000 0.250 75 V C 2.662 178.673 176.094 -0.137 0.000 1.060 75 V CA 2.556 64.788 62.300 -0.113 0.000 1.030 75 V CB -0.887 30.890 31.823 -0.076 0.000 0.643 75 V HN 0.537 nan 8.190 nan 0.000 0.445 76 R N -0.138 120.319 120.500 -0.072 0.000 2.120 76 R HA -0.082 4.258 4.340 -0.001 0.000 0.234 76 R C 2.424 178.693 176.300 -0.052 0.000 1.123 76 R CA 1.297 57.365 56.100 -0.054 0.000 0.975 76 R CB -0.667 29.618 30.300 -0.026 0.000 0.866 76 R HN 0.628 nan 8.270 nan 0.000 0.446 77 G N 0.689 109.462 108.800 -0.046 0.000 2.394 77 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.215 77 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.215 77 G C 1.412 176.291 174.900 -0.036 0.000 1.165 77 G CA 0.257 45.336 45.100 -0.035 0.000 0.784 77 G HN 0.139 nan 8.290 nan 0.000 0.535 78 I N 0.597 121.133 120.570 -0.057 0.000 2.118 78 I HA -0.213 3.957 4.170 -0.001 0.000 0.241 78 I C 2.675 178.746 176.117 -0.076 0.000 1.070 78 I CA 1.029 62.305 61.300 -0.041 0.000 1.327 78 I CB -0.182 37.730 38.000 -0.147 0.000 1.034 78 I HN 0.134 nan 8.210 nan 0.000 0.405 79 L N -0.170 120.971 121.223 -0.137 0.000 2.191 79 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 79 L C 2.468 179.316 176.870 -0.036 0.000 1.103 79 L CA 1.213 55.997 54.840 -0.093 0.000 0.769 79 L CB -0.549 41.455 42.059 -0.092 0.000 0.908 79 L HN 0.184 nan 8.230 nan 0.000 0.438 80 R N -0.613 119.870 120.500 -0.028 0.000 2.276 80 R HA 0.045 4.384 4.340 -0.001 0.000 0.196 80 R C 0.723 177.023 176.300 0.001 0.000 0.961 80 R CA -0.111 55.983 56.100 -0.011 0.000 1.024 80 R CB -0.052 30.241 30.300 -0.011 0.000 0.940 80 R HN 0.242 nan 8.270 nan 0.000 0.480 81 N N 0.868 119.572 118.700 0.007 0.000 2.422 81 N HA 0.062 4.801 4.740 -0.001 0.000 0.264 81 N C 0.477 176.006 175.510 0.032 0.000 1.063 81 N CA 0.073 53.137 53.050 0.022 0.000 0.959 81 N CB 1.651 40.160 38.487 0.036 0.000 1.087 81 N HN 0.046 nan 8.380 nan 0.000 0.483 82 A N 4.288 127.125 122.820 0.027 0.000 2.076 82 A HA -0.138 4.181 4.320 -0.001 0.000 0.220 82 A C 1.762 179.371 177.584 0.041 0.000 1.160 82 A CA 1.462 53.517 52.037 0.029 0.000 0.653 82 A CB 0.015 19.027 19.000 0.021 0.000 0.801 82 A HN 0.712 nan 8.150 nan 0.000 0.455 83 K N -0.791 119.642 120.400 0.055 0.000 2.379 83 K HA 0.336 4.655 4.320 -0.001 0.000 0.194 83 K C 1.467 178.133 176.600 0.111 0.000 1.031 83 K CA 0.182 56.511 56.287 0.071 0.000 1.037 83 K CB 0.065 32.609 32.500 0.074 0.000 0.824 83 K HN 0.456 nan 8.250 nan 0.000 0.516 84 L N 0.241 121.541 121.223 0.128 0.000 2.145 84 L HA 0.032 4.371 4.340 -0.001 0.000 0.201 84 L C 2.296 179.240 176.870 0.124 0.000 1.075 84 L CA 0.707 55.679 54.840 0.220 0.000 0.773 84 L CB -0.340 41.879 42.059 0.266 0.000 0.936 84 L HN 0.085 nan 8.230 nan 0.000 0.451 85 K N 0.713 121.159 120.400 0.077 0.000 2.071 85 K HA -0.232 4.087 4.320 -0.001 0.000 0.217 85 K C -0.567 176.063 176.600 0.049 0.000 1.054 85 K CA 2.313 58.632 56.287 0.053 0.000 0.937 85 K CB -0.891 31.629 32.500 0.033 0.000 0.719 85 K HN 0.171 nan 8.250 nan 0.000 0.454 86 P HA -0.107 nan 4.420 nan 0.000 0.218 86 P C 1.386 178.672 177.300 -0.023 0.000 1.149 86 P CA 0.934 64.040 63.100 0.010 0.000 0.817 86 P CB 0.057 31.764 31.700 0.011 0.000 0.785 87 V N -1.245 118.638 119.914 -0.052 0.000 2.270 87 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 87 V C 2.381 178.306 176.094 -0.281 0.000 1.043 87 V CA 1.630 63.841 62.300 -0.150 0.000 1.014 87 V CB -1.483 30.252 31.823 -0.147 0.000 0.645 87 V HN 0.000 nan 8.190 nan 0.000 0.447 88 Y N 1.536 121.531 120.300 -0.508 0.000 2.097 88 Y HA -0.291 4.257 4.550 -0.003 0.000 0.282 88 Y C 2.421 178.199 175.900 -0.202 0.000 1.152 88 Y CA 2.238 60.057 58.100 -0.468 0.000 1.136 88 Y CB -0.341 37.906 38.460 -0.355 0.000 0.975 88 Y HN 0.300 nan 8.280 nan 0.000 0.498 89 D N -0.773 119.631 120.400 0.006 0.000 2.149 89 D HA -0.184 4.456 4.640 -0.001 0.000 0.198 89 D C 2.430 178.690 176.300 -0.067 0.000 0.990 89 D CA 1.694 55.688 54.000 -0.010 0.000 0.839 89 D CB -0.547 40.271 40.800 0.030 0.000 0.948 89 D HN 0.473 nan 8.370 nan 0.000 0.460 90 S N -0.554 115.105 115.700 -0.069 0.000 2.481 90 S HA -0.035 4.434 4.470 -0.001 0.000 0.231 90 S C 1.011 175.593 174.600 -0.030 0.000 0.996 90 S CA 0.034 58.209 58.200 -0.042 0.000 0.942 90 S CB -0.241 62.942 63.200 -0.028 0.000 0.768 90 S HN 0.113 nan 8.310 nan 0.000 0.520 91 L N 2.852 124.015 121.223 -0.100 0.000 2.421 91 L HA 0.357 4.697 4.340 -0.001 0.000 0.263 91 L C 0.623 177.419 176.870 -0.124 0.000 1.122 91 L CA -0.880 53.916 54.840 -0.074 0.000 0.804 91 L CB 0.560 42.524 42.059 -0.159 0.000 1.150 91 L HN 0.408 nan 8.230 nan 0.000 0.457 92 D N 1.168 121.512 120.400 -0.093 0.000 2.398 92 D HA 0.087 4.726 4.640 -0.001 0.000 0.247 92 D C 0.748 176.944 176.300 -0.173 0.000 1.227 92 D CA -0.163 53.767 54.000 -0.117 0.000 0.980 92 D CB 1.416 42.151 40.800 -0.109 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.677 123.415 122.820 -0.137 0.000 1.940 93 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 93 A C 2.347 179.838 177.584 -0.156 0.000 1.176 93 A CA 1.507 53.475 52.037 -0.116 0.000 0.631 93 A CB -0.841 18.140 19.000 -0.031 0.000 0.814 93 A HN 0.446 nan 8.150 nan 0.000 0.446 94 V N 0.005 119.759 119.914 -0.268 0.000 2.270 94 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 94 V C 2.563 178.350 176.094 -0.510 0.000 1.043 94 V CA 2.170 64.145 62.300 -0.541 0.000 1.014 94 V CB -0.873 30.491 31.823 -0.765 0.000 0.645 94 V HN 0.537 nan 8.190 nan 0.000 0.447 95 R N -0.163 120.100 120.500 -0.395 0.000 2.127 95 R HA -0.130 4.209 4.340 -0.001 0.000 0.238 95 R C 2.500 178.698 176.300 -0.169 0.000 1.134 95 R CA 1.298 57.219 56.100 -0.298 0.000 0.975 95 R CB -0.374 29.834 30.300 -0.154 0.000 0.865 95 R HN 0.478 nan 8.270 nan 0.000 0.447 96 R N 0.366 120.743 120.500 -0.206 0.000 2.096 96 R HA -0.072 4.267 4.340 -0.001 0.000 0.235 96 R C 2.342 178.662 176.300 0.033 0.000 1.127 96 R CA 1.345 57.323 56.100 -0.204 0.000 0.968 96 R CB -0.303 29.697 30.300 -0.500 0.000 0.861 96 R HN 0.213 nan 8.270 nan 0.000 0.440 97 A N 1.052 123.840 122.820 -0.054 0.000 1.933 97 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 97 A C 2.325 179.865 177.584 -0.073 0.000 1.175 97 A CA 1.619 53.660 52.037 0.008 0.000 0.628 97 A CB -0.546 18.532 19.000 0.129 0.000 0.814 97 A HN 0.399 nan 8.150 nan 0.000 0.444 98 A N -1.502 121.144 122.820 -0.289 0.000 1.933 98 A HA -0.029 4.290 4.320 -0.001 0.000 0.218 98 A C 2.013 179.461 177.584 -0.227 0.000 1.175 98 A CA 1.520 53.258 52.037 -0.498 0.000 0.628 98 A CB -0.625 17.559 19.000 -1.360 0.000 0.814 98 A HN 0.584 nan 8.150 nan 0.000 0.444 99 F N 0.379 120.286 119.950 -0.072 0.000 2.163 99 F HA -0.041 4.485 4.527 -0.001 0.000 0.297 99 F C 1.985 177.862 175.800 0.128 0.000 1.094 99 F CA 1.388 59.529 58.000 0.234 0.000 1.290 99 F CB -0.119 39.089 39.000 0.346 0.000 1.017 99 F HN 0.151 nan 8.300 nan 0.000 0.483 100 I N 0.163 120.908 120.570 0.291 0.000 2.226 100 I HA -0.347 3.822 4.170 -0.001 0.000 0.245 100 I C 2.412 178.559 176.117 0.051 0.000 1.100 100 I CA 1.349 62.744 61.300 0.157 0.000 1.374 100 I CB -0.690 37.397 38.000 0.144 0.000 1.057 100 I HN 0.242 nan 8.210 nan 0.000 0.413 101 N N 1.499 120.209 118.700 0.017 0.000 2.069 101 N HA -0.209 4.531 4.740 -0.001 0.000 0.191 101 N C 1.962 177.491 175.510 0.033 0.000 1.031 101 N CA 1.834 54.896 53.050 0.021 0.000 0.852 101 N CB -0.141 38.355 38.487 0.016 0.000 1.018 101 N HN 0.273 nan 8.380 nan 0.000 0.423 102 M N 0.059 119.607 119.600 -0.088 0.000 2.080 102 M HA -0.163 4.316 4.480 -0.001 0.000 0.260 102 M C 2.228 178.374 176.300 -0.256 0.000 1.068 102 M CA 1.292 56.423 55.300 -0.280 0.000 1.109 102 M CB -0.267 32.018 32.600 -0.526 0.000 1.342 102 M HN -0.027 nan 8.290 nan 0.000 0.405 103 V N -0.135 119.641 119.914 -0.230 0.000 2.295 103 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 103 V C 2.118 178.202 176.094 -0.017 0.000 1.049 103 V CA 2.016 64.221 62.300 -0.159 0.000 1.024 103 V CB -0.896 30.843 31.823 -0.140 0.000 0.648 103 V HN 0.380 nan 8.190 nan 0.000 0.447 104 F N 0.562 120.464 119.950 -0.079 0.000 2.161 104 F HA -0.263 4.263 4.527 -0.002 0.000 0.300 104 F C 2.553 178.351 175.800 -0.003 0.000 1.089 104 F CA 2.409 60.398 58.000 -0.019 0.000 1.282 104 F CB -0.097 38.919 39.000 0.028 0.000 1.010 104 F HN 0.158 nan 8.300 nan 0.000 0.485 105 Q N -0.023 119.912 119.800 0.225 0.000 2.123 105 Q HA -0.099 4.240 4.340 -0.001 0.000 0.196 105 Q C 1.797 177.825 176.000 0.047 0.000 0.958 105 Q CA 1.543 57.452 55.803 0.177 0.000 0.841 105 Q CB 0.022 28.884 28.738 0.205 0.000 0.915 105 Q HN 0.623 nan 8.270 nan 0.000 0.455 106 M N -2.427 117.148 119.600 -0.040 0.000 2.347 106 M HA 0.449 4.928 4.480 -0.001 0.000 0.302 106 M C 0.437 176.689 176.300 -0.080 0.000 1.051 106 M CA 0.216 55.478 55.300 -0.062 0.000 0.988 106 M CB 1.335 33.872 32.600 -0.104 0.000 1.475 106 M HN 0.067 nan 8.290 nan 0.000 0.530 107 G N 1.706 110.447 108.800 -0.099 0.000 2.785 107 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.685 107 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.685 107 G C -0.065 174.779 174.900 -0.093 0.000 1.480 107 G CA 0.123 45.167 45.100 -0.093 0.000 0.915 107 G HN 0.592 nan 8.290 nan 0.000 0.576 108 E N 0.325 120.481 120.200 -0.074 0.000 2.171 108 E HA -0.194 4.155 4.350 -0.001 0.000 0.197 108 E C 2.985 179.568 176.600 -0.029 0.000 0.997 108 E CA 2.377 58.744 56.400 -0.054 0.000 0.810 108 E CB -0.212 29.469 29.700 -0.031 0.000 0.738 108 E HN 0.947 nan 8.360 nan 0.000 0.467 109 T N -0.515 114.024 114.554 -0.025 0.000 2.737 109 T HA -0.078 4.271 4.350 -0.001 0.000 0.265 109 T C 1.947 176.659 174.700 0.019 0.000 1.038 109 T CA 1.586 63.683 62.100 -0.004 0.000 1.144 109 T CB -0.781 68.081 68.868 -0.011 0.000 0.866 109 T HN 0.251 nan 8.240 nan 0.000 0.434 110 G N 0.862 109.668 108.800 0.009 0.000 2.404 110 G HA2 0.010 3.970 3.960 -0.001 0.000 0.215 110 G HA3 0.010 3.970 3.960 -0.001 0.000 0.215 110 G C 1.599 176.580 174.900 0.135 0.000 1.174 110 G CA 0.874 46.011 45.100 0.062 0.000 0.780 110 G HN 0.514 nan 8.290 nan 0.000 0.537 111 I N 1.965 122.532 120.570 -0.005 0.000 2.953 111 I HA 0.026 4.196 4.170 -0.001 0.000 0.271 111 I C 2.664 178.879 176.117 0.162 0.000 1.286 111 I CA 0.486 61.758 61.300 -0.046 0.000 1.449 111 I CB -0.197 37.629 38.000 -0.289 0.000 1.086 111 I HN 0.171 nan 8.210 nan 0.000 0.483 112 A N 0.109 123.007 122.820 0.131 0.000 1.930 112 A HA 0.002 4.321 4.320 -0.001 0.000 0.217 112 A C 2.282 179.927 177.584 0.102 0.000 1.175 112 A CA 1.214 53.311 52.037 0.100 0.000 0.627 112 A CB -1.360 17.671 19.000 0.053 0.000 0.815 112 A HN 0.461 nan 8.150 nan 0.000 0.443 113 G N -2.161 106.700 108.800 0.102 0.000 3.061 113 G HA2 0.191 4.150 3.960 -0.001 0.000 0.208 113 G HA3 0.191 4.150 3.960 -0.001 0.000 0.208 113 G C 0.358 175.093 174.900 -0.274 0.000 1.175 113 G CA 0.097 45.135 45.100 -0.103 0.000 0.812 113 G HN 0.383 nan 8.290 nan 0.000 0.523 114 F N 0.360 120.290 119.950 -0.033 0.000 2.684 114 F HA 0.226 4.752 4.527 -0.002 0.000 0.298 114 F C 2.113 177.904 175.800 -0.015 0.000 1.120 114 F CA -0.458 57.522 58.000 -0.033 0.000 1.332 114 F CB -0.085 38.868 39.000 -0.078 0.000 0.986 114 F HN -0.054 nan 8.300 nan 0.000 0.524 115 T N 0.165 114.766 114.554 0.079 0.000 2.620 115 T HA -0.279 4.070 4.350 -0.001 0.000 0.267 115 T C 1.948 176.673 174.700 0.041 0.000 1.044 115 T CA 2.142 64.274 62.100 0.054 0.000 1.161 115 T CB -0.166 68.712 68.868 0.018 0.000 0.862 115 T HN 0.296 nan 8.240 nan 0.000 0.438 116 N N 0.911 119.620 118.700 0.014 0.000 2.142 116 N HA -0.022 4.717 4.740 -0.001 0.000 0.186 116 N C 2.197 177.721 175.510 0.022 0.000 1.023 116 N CA 1.172 54.226 53.050 0.006 0.000 0.852 116 N CB -0.538 37.939 38.487 -0.015 0.000 0.998 116 N HN 0.339 nan 8.380 nan 0.000 0.424 117 S N 1.500 117.235 115.700 0.058 0.000 2.368 117 S HA 0.069 4.538 4.470 -0.001 0.000 0.224 117 S C 2.190 176.815 174.600 0.042 0.000 1.029 117 S CA 0.512 58.753 58.200 0.069 0.000 0.988 117 S CB -0.266 63.034 63.200 0.168 0.000 0.838 117 S HN 0.227 nan 8.310 nan 0.000 0.462 118 L N 1.173 122.446 121.223 0.084 0.000 2.083 118 L HA -0.084 4.255 4.340 -0.001 0.000 0.209 118 L C 2.769 179.662 176.870 0.038 0.000 1.083 118 L CA 1.294 56.188 54.840 0.090 0.000 0.752 118 L CB -0.487 41.663 42.059 0.150 0.000 0.899 118 L HN 0.267 nan 8.230 nan 0.000 0.433 119 R N 0.365 120.878 120.500 0.021 0.000 2.115 119 R HA -0.133 4.206 4.340 -0.001 0.000 0.230 119 R C 2.274 178.547 176.300 -0.044 0.000 1.111 119 R CA 1.266 57.360 56.100 -0.009 0.000 0.976 119 R CB -0.078 30.216 30.300 -0.010 0.000 0.870 119 R HN 0.305 nan 8.270 nan 0.000 0.445 120 M N 0.267 119.841 119.600 -0.043 0.000 2.200 120 M HA -0.115 4.364 4.480 -0.001 0.000 0.265 120 M C 2.114 178.337 176.300 -0.128 0.000 1.066 120 M CA 1.380 56.632 55.300 -0.082 0.000 1.127 120 M CB -0.061 32.507 32.600 -0.052 0.000 1.379 120 M HN 0.155 nan 8.290 nan 0.000 0.420 121 L N -0.327 120.855 121.223 -0.067 0.000 2.056 121 L HA -0.224 4.115 4.340 -0.001 0.000 0.207 121 L C 2.630 179.442 176.870 -0.097 0.000 1.078 121 L CA 1.398 56.227 54.840 -0.018 0.000 0.749 121 L CB -0.724 41.357 42.059 0.036 0.000 0.901 121 L HN 0.364 nan 8.230 nan 0.000 0.433 122 Q N 0.157 119.916 119.800 -0.068 0.000 2.135 122 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 122 Q C 2.020 177.937 176.000 -0.138 0.000 0.981 122 Q CA 1.686 57.445 55.803 -0.073 0.000 0.856 122 Q CB 0.039 28.751 28.738 -0.044 0.000 0.902 122 Q HN 0.533 nan 8.270 nan 0.000 0.425 123 Q N -0.340 119.347 119.800 -0.188 0.000 2.444 123 Q HA 0.019 4.358 4.340 -0.001 0.000 0.206 123 Q C -0.379 175.387 176.000 -0.390 0.000 0.948 123 Q CA 0.306 55.976 55.803 -0.221 0.000 0.946 123 Q CB 0.477 29.110 28.738 -0.175 0.000 1.027 123 Q HN 0.233 nan 8.270 nan 0.000 0.513 124 K N 0.077 120.084 120.400 -0.655 0.000 3.230 124 K HA -0.194 4.125 4.320 -0.001 0.000 0.285 124 K C -0.639 175.171 176.600 -1.315 0.000 1.196 124 K CA 0.571 56.032 56.287 -1.378 0.000 0.838 124 K CB -1.446 30.541 32.500 -0.855 0.000 1.262 124 K HN 0.244 nan 8.250 nan 0.000 0.492 125 R N 0.530 120.569 120.500 -0.768 0.000 2.825 125 R HA 0.109 4.449 4.340 -0.001 0.000 0.261 125 R C 0.802 176.953 176.300 -0.249 0.000 1.341 125 R CA -0.359 55.474 56.100 -0.444 0.000 1.353 125 R CB -0.212 29.948 30.300 -0.234 0.000 1.191 125 R HN 0.261 nan 8.270 nan 0.000 0.590 126 W N 0.912 122.217 121.300 0.009 0.000 2.317 126 W HA -0.208 4.452 4.660 -0.000 0.000 0.318 126 W C 1.171 177.708 176.519 0.030 0.000 1.227 126 W CA 0.622 57.983 57.345 0.026 0.000 1.269 126 W CB -0.183 29.302 29.460 0.043 0.000 1.155 126 W HN 0.377 nan 8.180 nan 0.000 0.484 127 D N 0.286 120.822 120.400 0.226 0.000 2.117 127 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 127 D C 1.836 178.189 176.300 0.088 0.000 0.987 127 D CA 1.679 55.761 54.000 0.137 0.000 0.829 127 D CB -0.536 40.320 40.800 0.093 0.000 0.961 127 D HN 0.322 nan 8.370 nan 0.000 0.460 128 E N 0.515 120.745 120.200 0.051 0.000 2.072 128 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 128 E C 2.112 178.736 176.600 0.039 0.000 0.985 128 E CA 0.929 57.343 56.400 0.024 0.000 0.801 128 E CB -0.092 29.602 29.700 -0.011 0.000 0.750 128 E HN 0.210 nan 8.360 nan 0.000 0.452 129 A N 1.670 124.524 122.820 0.058 0.000 1.933 129 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 129 A C 2.415 180.058 177.584 0.098 0.000 1.175 129 A CA 1.685 53.761 52.037 0.065 0.000 0.628 129 A CB -0.665 18.383 19.000 0.080 0.000 0.814 129 A HN 0.291 nan 8.150 nan 0.000 0.444 130 A N -0.598 122.302 122.820 0.134 0.000 1.902 130 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 130 A C 2.236 179.862 177.584 0.070 0.000 1.181 130 A CA 1.788 53.909 52.037 0.140 0.000 0.623 130 A CB -0.914 18.173 19.000 0.145 0.000 0.818 130 A HN 0.382 nan 8.150 nan 0.000 0.443 131 V N 1.152 121.090 119.914 0.040 0.000 2.295 131 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 131 V C 2.531 178.618 176.094 -0.010 0.000 1.049 131 V CA 2.153 64.450 62.300 -0.006 0.000 1.024 131 V CB -0.920 30.902 31.823 -0.001 0.000 0.648 131 V HN 0.754 nan 8.190 nan 0.000 0.447 132 N N 0.215 118.929 118.700 0.022 0.000 2.166 132 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 132 N C 1.871 177.430 175.510 0.083 0.000 1.019 132 N CA 1.395 54.463 53.050 0.030 0.000 0.856 132 N CB -0.081 38.425 38.487 0.031 0.000 0.993 132 N HN 0.436 nan 8.380 nan 0.000 0.426 133 L N 0.718 122.033 121.223 0.153 0.000 2.191 133 L HA -0.089 4.251 4.340 -0.001 0.000 0.212 133 L C 2.471 179.534 176.870 0.323 0.000 1.103 133 L CA 1.003 56.050 54.840 0.344 0.000 0.769 133 L CB -0.313 41.993 42.059 0.412 0.000 0.908 133 L HN 0.174 nan 8.230 nan 0.000 0.438 134 A N -0.442 122.374 122.820 -0.006 0.000 2.066 134 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 134 A C 1.307 178.740 177.584 -0.251 0.000 1.157 134 A CA 0.693 52.453 52.037 -0.462 0.000 0.670 134 A CB -0.196 18.307 19.000 -0.828 0.000 0.804 134 A HN 0.250 nan 8.150 nan 0.000 0.453 135 K N 1.845 122.212 120.400 -0.054 0.000 2.307 135 K HA 0.254 4.573 4.320 -0.001 0.000 0.240 135 K C -0.676 175.959 176.600 0.058 0.000 1.214 135 K CA 0.171 56.455 56.287 -0.004 0.000 1.149 135 K CB -0.083 32.404 32.500 -0.021 0.000 1.668 135 K HN 0.503 nan 8.250 nan 0.000 0.314 136 S N -1.036 114.764 115.700 0.167 0.000 2.570 136 S HA 0.292 4.761 4.470 -0.001 0.000 0.270 136 S C 0.576 175.336 174.600 0.267 0.000 1.149 136 S CA -1.194 57.128 58.200 0.203 0.000 0.837 136 S CB 1.995 65.447 63.200 0.419 0.000 1.124 136 S HN 0.496 nan 8.310 nan 0.000 0.465 137 R N -0.125 120.508 120.500 0.221 0.000 2.091 137 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 137 R C 1.905 178.379 176.300 0.289 0.000 1.136 137 R CA 2.218 58.442 56.100 0.207 0.000 0.959 137 R CB -0.524 29.879 30.300 0.171 0.000 0.856 137 R HN 0.798 nan 8.270 nan 0.000 0.437 138 W N 0.636 122.065 121.300 0.215 0.000 2.302 138 W HA -0.339 4.321 4.660 0.000 0.000 0.320 138 W C 1.915 178.553 176.519 0.197 0.000 1.241 138 W CA 2.127 59.606 57.345 0.222 0.000 1.264 138 W CB -1.017 28.635 29.460 0.319 0.000 1.154 138 W HN 0.239 nan 8.180 nan 0.000 0.483 139 Y N 1.450 121.732 120.300 -0.030 0.000 2.200 139 Y HA -0.190 4.359 4.550 -0.001 0.000 0.290 139 Y C 2.201 178.004 175.900 -0.161 0.000 1.137 139 Y CA 2.686 60.596 58.100 -0.318 0.000 1.163 139 Y CB -0.987 37.412 38.460 -0.101 0.000 0.988 139 Y HN 0.066 nan 8.280 nan 0.000 0.518 140 N N -0.619 118.115 118.700 0.057 0.000 2.188 140 N HA -0.181 4.559 4.740 -0.001 0.000 0.184 140 N C 1.711 177.161 175.510 -0.099 0.000 1.018 140 N CA 1.360 54.396 53.050 -0.024 0.000 0.858 140 N CB -0.056 38.484 38.487 0.090 0.000 0.989 140 N HN 0.360 nan 8.380 nan 0.000 0.426 141 Q N -0.309 119.461 119.800 -0.049 0.000 2.049 141 Q HA -0.006 4.334 4.340 -0.001 0.000 0.198 141 Q C 0.676 176.611 176.000 -0.110 0.000 0.971 141 Q CA 1.235 57.011 55.803 -0.045 0.000 0.833 141 Q CB -0.346 28.409 28.738 0.028 0.000 0.896 141 Q HN 0.437 nan 8.270 nan 0.000 0.434 142 T N -1.715 112.724 114.554 -0.191 0.000 3.466 142 T HA 0.301 4.650 4.350 -0.001 0.000 0.297 142 T C -2.303 172.158 174.700 -0.397 0.000 1.640 142 T CA -1.664 60.305 62.100 -0.217 0.000 1.631 142 T CB 1.279 70.082 68.868 -0.108 0.000 0.928 142 T HN -0.106 nan 8.240 nan 0.000 0.688 143 P HA -0.119 nan 4.420 nan 0.000 0.215 143 P C 1.287 178.314 177.300 -0.456 0.000 1.153 143 P CA 1.169 63.868 63.100 -0.669 0.000 0.853 143 P CB 0.192 31.546 31.700 -0.578 0.000 0.788 144 N N -0.239 118.293 118.700 -0.279 0.000 2.142 144 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 144 N C 2.023 177.435 175.510 -0.164 0.000 1.023 144 N CA 0.943 53.879 53.050 -0.189 0.000 0.852 144 N CB -0.649 37.757 38.487 -0.135 0.000 0.998 144 N HN 0.221 nan 8.380 nan 0.000 0.424 145 R N 1.089 121.502 120.500 -0.145 0.000 2.066 145 R HA 0.013 4.353 4.340 -0.001 0.000 0.232 145 R C 2.128 178.379 176.300 -0.082 0.000 1.131 145 R CA 1.365 57.430 56.100 -0.058 0.000 0.955 145 R CB -0.271 30.043 30.300 0.023 0.000 0.851 145 R HN 0.120 nan 8.270 nan 0.000 0.432 146 A N 1.486 124.101 122.820 -0.343 0.000 1.873 146 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 146 A C 2.073 179.559 177.584 -0.164 0.000 1.193 146 A CA 1.994 53.646 52.037 -0.641 0.000 0.629 146 A CB -0.528 17.747 19.000 -1.208 0.000 0.826 146 A HN 0.417 nan 8.150 nan 0.000 0.447 147 K N -0.832 119.504 120.400 -0.107 0.000 2.103 147 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 147 K C 2.362 178.974 176.600 0.021 0.000 1.048 147 K CA 1.569 57.875 56.287 0.032 0.000 0.930 147 K CB -0.186 32.315 32.500 0.001 0.000 0.716 147 K HN 0.433 nan 8.250 nan 0.000 0.444 148 R N 0.274 120.748 120.500 -0.044 0.000 2.070 148 R HA -0.100 4.240 4.340 -0.001 0.000 0.233 148 R C 2.331 178.693 176.300 0.102 0.000 1.137 148 R CA 1.373 57.414 56.100 -0.098 0.000 0.945 148 R CB -0.523 29.547 30.300 -0.385 0.000 0.845 148 R HN 0.005 nan 8.270 nan 0.000 0.430 149 V N 1.600 121.642 119.914 0.213 0.000 2.287 149 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 149 V C 2.315 178.552 176.094 0.240 0.000 1.053 149 V CA 1.793 64.247 62.300 0.257 0.000 1.027 149 V CB -0.433 31.648 31.823 0.430 0.000 0.646 149 V HN 0.291 nan 8.190 nan 0.000 0.447 150 I N -0.106 120.676 120.570 0.354 0.000 2.208 150 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 150 I C 2.535 178.801 176.117 0.249 0.000 1.097 150 I CA 2.034 63.566 61.300 0.386 0.000 1.363 150 I CB -0.537 37.649 38.000 0.311 0.000 1.051 150 I HN 0.324 nan 8.210 nan 0.000 0.413 151 T N -0.264 114.377 114.554 0.145 0.000 2.821 151 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 151 T C 1.859 176.575 174.700 0.027 0.000 1.046 151 T CA 1.842 63.989 62.100 0.079 0.000 1.139 151 T CB -0.229 68.665 68.868 0.042 0.000 0.871 151 T HN 0.383 nan 8.240 nan 0.000 0.454 152 T N 1.636 116.192 114.554 0.003 0.000 2.746 152 T HA -0.042 4.307 4.350 -0.001 0.000 0.267 152 T C 1.517 176.088 174.700 -0.214 0.000 1.039 152 T CA 1.018 63.026 62.100 -0.152 0.000 1.142 152 T CB -0.427 68.318 68.868 -0.204 0.000 0.866 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 F N 1.142 121.047 119.950 -0.075 0.000 2.206 153 F HA 0.140 4.667 4.527 -0.001 0.000 0.298 153 F C 2.571 178.250 175.800 -0.201 0.000 1.090 153 F CA 0.511 58.439 58.000 -0.120 0.000 1.323 153 F CB -0.376 38.670 39.000 0.078 0.000 1.028 153 F HN -0.033 nan 8.300 nan 0.000 0.492 154 R N -0.097 120.479 120.500 0.126 0.000 2.075 154 R HA -0.139 4.200 4.340 -0.001 0.000 0.232 154 R C 2.249 178.492 176.300 -0.094 0.000 1.126 154 R CA 2.046 58.200 56.100 0.090 0.000 0.963 154 R CB -0.417 29.958 30.300 0.125 0.000 0.858 154 R HN 0.414 nan 8.270 nan 0.000 0.435 155 T N -4.286 110.186 114.554 -0.137 0.000 3.031 155 T HA 0.147 4.496 4.350 -0.001 0.000 0.254 155 T C 1.391 175.917 174.700 -0.290 0.000 1.060 155 T CA 0.774 62.772 62.100 -0.170 0.000 1.135 155 T CB 0.450 69.261 68.868 -0.095 0.000 0.896 155 T HN 0.404 nan 8.240 nan 0.000 0.472 156 G N 1.578 110.145 108.800 -0.387 0.000 2.162 156 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.260 156 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.260 156 G C 0.295 174.966 174.900 -0.381 0.000 0.976 156 G CA 0.886 45.724 45.100 -0.436 0.000 0.655 156 G HN 1.263 nan 8.290 nan 0.000 0.533 157 T N -4.292 110.069 114.554 -0.323 0.000 2.910 157 T HA 0.578 4.928 4.350 -0.001 0.000 0.287 157 T C 0.334 174.857 174.700 -0.295 0.000 1.050 157 T CA -0.463 61.473 62.100 -0.272 0.000 1.011 157 T CB 1.381 70.195 68.868 -0.090 0.000 1.195 157 T HN 0.311 nan 8.240 nan 0.000 0.540 158 W N 0.378 121.682 121.300 0.008 0.000 3.391 158 W HA 0.267 4.926 4.660 -0.001 0.000 0.372 158 W C 0.938 177.521 176.519 0.106 0.000 1.171 158 W CA -0.583 56.803 57.345 0.068 0.000 1.862 158 W CB -0.090 29.395 29.460 0.042 0.000 1.048 158 W HN 0.729 nan 8.180 nan 0.000 0.726 159 D N 0.985 121.513 120.400 0.214 0.000 2.133 159 D HA -0.233 4.407 4.640 -0.001 0.000 0.195 159 D C 2.239 178.612 176.300 0.122 0.000 0.997 159 D CA 1.901 55.988 54.000 0.145 0.000 0.840 159 D CB -0.565 40.276 40.800 0.068 0.000 0.947 159 D HN 0.207 nan 8.370 nan 0.000 0.452 160 A N -0.527 122.352 122.820 0.099 0.000 2.070 160 A HA -0.167 4.152 4.320 -0.001 0.000 0.220 160 A C 1.417 178.874 177.584 -0.210 0.000 1.159 160 A CA 0.962 52.958 52.037 -0.068 0.000 0.656 160 A CB -0.593 18.327 19.000 -0.132 0.000 0.800 160 A HN 0.291 nan 8.150 nan 0.000 0.453 161 Y N -0.553 119.819 120.300 0.120 0.000 2.458 161 Y HA 0.275 4.824 4.550 -0.001 0.000 0.256 161 Y C 0.895 176.835 175.900 0.067 0.000 1.159 161 Y CA 0.101 58.262 58.100 0.102 0.000 1.261 161 Y CB 0.358 38.909 38.460 0.152 0.000 1.119 161 Y HN 0.139 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.507 120.400 0.179 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.333 56.287 0.077 0.000 0.838 162 K CB 0.000 32.556 32.500 0.094 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543