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 182l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI 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 0.000 175.773 176.300 -0.878 0.000 1.140 1 M CA 0.000 54.777 55.300 -0.872 0.000 0.988 1 M CB 0.000 31.715 32.600 -1.475 0.000 1.302 2 N N 1.882 120.133 118.700 -0.748 0.000 3.020 2 N HA 0.451 5.190 4.740 -0.001 0.000 0.248 2 N C -0.144 175.201 175.510 -0.275 0.000 1.480 2 N CA -0.655 52.180 53.050 -0.359 0.000 0.874 2 N CB 0.288 38.730 38.487 -0.075 0.000 1.433 2 N HN 0.612 nan 8.380 nan 0.000 0.530 3 I N -0.244 120.267 120.570 -0.099 0.000 2.248 3 I HA -0.078 4.091 4.170 -0.001 0.000 0.248 3 I C 1.091 177.050 176.117 -0.263 0.000 1.107 3 I CA 1.536 62.721 61.300 -0.191 0.000 1.373 3 I CB -0.541 37.296 38.000 -0.272 0.000 1.055 3 I HN 0.614 nan 8.210 nan 0.000 0.418 4 F N 0.888 120.768 119.950 -0.117 0.000 2.146 4 F HA -0.138 4.388 4.527 -0.001 0.000 0.298 4 F C 2.500 178.353 175.800 0.088 0.000 1.096 4 F CA 1.767 59.749 58.000 -0.031 0.000 1.275 4 F CB -0.689 38.261 39.000 -0.083 0.000 1.008 4 F HN 0.125 nan 8.300 nan 0.000 0.480 5 E N -0.248 120.028 120.200 0.126 0.000 2.106 5 E HA -0.228 4.121 4.350 -0.001 0.000 0.192 5 E C 2.210 178.773 176.600 -0.062 0.000 0.984 5 E CA 1.090 57.497 56.400 0.012 0.000 0.806 5 E CB -0.261 29.370 29.700 -0.115 0.000 0.750 5 E HN 0.413 nan 8.360 nan 0.000 0.458 6 M N 0.742 120.227 119.600 -0.191 0.000 2.067 6 M HA -0.176 4.303 4.480 -0.001 0.000 0.260 6 M C 2.134 178.368 176.300 -0.111 0.000 1.069 6 M CA 1.503 56.621 55.300 -0.305 0.000 1.117 6 M CB -0.003 32.355 32.600 -0.403 0.000 1.334 6 M HN 0.134 nan 8.290 nan 0.000 0.407 7 L N -0.238 120.939 121.223 -0.077 0.000 2.131 7 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 7 L C 2.612 179.434 176.870 -0.080 0.000 1.092 7 L CA 1.169 55.957 54.840 -0.087 0.000 0.759 7 L CB -0.571 41.371 42.059 -0.194 0.000 0.903 7 L HN 0.345 nan 8.230 nan 0.000 0.435 8 R N 0.725 121.211 120.500 -0.022 0.000 2.096 8 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 8 R C 2.026 178.298 176.300 -0.047 0.000 1.127 8 R CA 1.565 57.596 56.100 -0.116 0.000 0.968 8 R CB -0.411 29.874 30.300 -0.026 0.000 0.861 8 R HN 0.277 nan 8.270 nan 0.000 0.440 9 I N 0.368 120.952 120.570 0.023 0.000 2.233 9 I HA -0.214 3.955 4.170 -0.001 0.000 0.243 9 I C 1.397 177.565 176.117 0.084 0.000 1.093 9 I CA 1.439 62.783 61.300 0.073 0.000 1.380 9 I CB -0.236 37.870 38.000 0.176 0.000 1.067 9 I HN 0.192 nan 8.210 nan 0.000 0.413 10 D N 0.330 120.801 120.400 0.118 0.000 2.224 10 D HA -0.117 4.522 4.640 -0.001 0.000 0.205 10 D C 1.984 178.330 176.300 0.077 0.000 0.965 10 D CA 0.999 55.072 54.000 0.123 0.000 0.852 10 D CB 0.026 40.930 40.800 0.173 0.000 0.947 10 D HN 0.351 nan 8.370 nan 0.000 0.494 11 E N -0.188 120.030 120.200 0.030 0.000 2.389 11 E HA 0.242 4.591 4.350 -0.001 0.000 0.199 11 E C 1.352 177.956 176.600 0.006 0.000 0.978 11 E CA 0.425 56.856 56.400 0.052 0.000 0.912 11 E CB 0.942 30.676 29.700 0.057 0.000 0.907 11 E HN 0.164 nan 8.360 nan 0.000 0.494 12 G N 1.746 110.519 108.800 -0.046 0.000 2.741 12 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.222 12 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.222 12 G C -0.956 173.883 174.900 -0.100 0.000 1.364 12 G CA -0.134 44.921 45.100 -0.075 0.000 0.866 12 G HN 0.183 nan 8.290 nan 0.000 0.555 13 L N -0.208 120.952 121.223 -0.106 0.000 2.476 13 L HA 0.859 5.198 4.340 -0.001 0.000 0.269 13 L C -0.218 176.593 176.870 -0.098 0.000 0.965 13 L CA -0.676 54.112 54.840 -0.086 0.000 0.845 13 L CB 1.728 43.742 42.059 -0.075 0.000 1.259 13 L HN 0.810 nan 8.230 nan 0.000 0.403 14 R N 5.552 126.010 120.500 -0.070 0.000 2.532 14 R HA 0.498 4.837 4.340 -0.001 0.000 0.297 14 R C -0.086 176.252 176.300 0.063 0.000 0.984 14 R CA -0.702 55.351 56.100 -0.079 0.000 0.884 14 R CB 1.888 31.982 30.300 -0.343 0.000 1.182 14 R HN 0.724 nan 8.270 nan 0.000 0.442 15 L N 1.222 122.473 121.223 0.046 0.000 2.592 15 L HA 0.200 4.539 4.340 -0.001 0.000 0.227 15 L C 0.371 177.294 176.870 0.088 0.000 1.127 15 L CA 0.275 55.154 54.840 0.066 0.000 0.884 15 L CB -0.185 41.895 42.059 0.035 0.000 1.065 15 L HN 0.273 nan 8.230 nan 0.000 0.457 16 K N 0.942 121.416 120.400 0.123 0.000 2.371 16 K HA 0.440 4.759 4.320 -0.001 0.000 0.251 16 K C -0.446 176.290 176.600 0.226 0.000 0.934 16 K CA -0.665 55.700 56.287 0.131 0.000 0.798 16 K CB 1.315 33.872 32.500 0.095 0.000 1.204 16 K HN -0.110 nan 8.250 nan 0.000 0.427 17 I N 5.390 126.059 120.570 0.165 0.000 2.906 17 I HA -0.071 4.098 4.170 -0.001 0.000 0.302 17 I C -0.098 176.191 176.117 0.286 0.000 1.220 17 I CA 0.695 62.097 61.300 0.170 0.000 1.441 17 I CB -0.219 37.813 38.000 0.053 0.000 1.336 17 I HN 0.623 nan 8.210 nan 0.000 0.565 18 Y N 4.574 124.983 120.300 0.181 0.000 2.644 18 Y HA 0.650 5.199 4.550 -0.002 0.000 0.338 18 Y C -1.151 174.849 175.900 0.167 0.000 1.119 18 Y CA -1.687 56.509 58.100 0.159 0.000 1.060 18 Y CB 0.889 39.404 38.460 0.092 0.000 1.294 18 Y HN 0.262 nan 8.280 nan 0.000 0.472 19 K N 2.221 122.694 120.400 0.121 0.000 2.159 19 K HA 0.221 4.540 4.320 -0.001 0.000 0.266 19 K C -0.803 175.819 176.600 0.036 0.000 0.975 19 K CA -0.827 55.409 56.287 -0.085 0.000 0.865 19 K CB 1.173 33.578 32.500 -0.158 0.000 1.087 19 K HN 0.846 nan 8.250 nan 0.000 0.446 20 D N 0.696 121.057 120.400 -0.066 0.000 2.398 20 D HA -0.081 4.558 4.640 -0.001 0.000 0.264 20 D C 1.121 177.427 176.300 0.011 0.000 1.263 20 D CA -0.140 53.896 54.000 0.060 0.000 1.037 20 D CB 0.004 40.836 40.800 0.054 0.000 1.101 20 D HN 0.568 nan 8.370 nan 0.000 0.551 21 T N -3.140 111.436 114.554 0.037 0.000 2.977 21 T HA -0.115 4.234 4.350 -0.001 0.000 0.271 21 T C 1.019 175.669 174.700 -0.084 0.000 1.105 21 T CA 0.870 62.968 62.100 -0.004 0.000 1.116 21 T CB -0.225 68.659 68.868 0.028 0.000 0.878 21 T HN 0.424 nan 8.240 nan 0.000 0.509 22 E N 0.841 120.938 120.200 -0.171 0.000 2.474 22 E HA 0.257 4.606 4.350 -0.001 0.000 0.195 22 E C 1.503 177.723 176.600 -0.632 0.000 1.039 22 E CA 0.458 56.635 56.400 -0.372 0.000 0.881 22 E CB 0.230 29.676 29.700 -0.423 0.000 0.970 22 E HN 0.722 nan 8.360 nan 0.000 0.486 23 G N 1.409 109.939 108.800 -0.450 0.000 2.136 23 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.242 23 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.242 23 G C -0.370 174.227 174.900 -0.505 0.000 0.989 23 G CA -0.050 44.798 45.100 -0.420 0.000 0.682 23 G HN 0.130 nan 8.290 nan 0.000 0.522 24 Y N -0.447 119.725 120.300 -0.213 0.000 2.361 24 Y HA 0.630 5.179 4.550 -0.002 0.000 0.332 24 Y C 0.685 176.412 175.900 -0.288 0.000 1.101 24 Y CA -2.193 55.753 58.100 -0.256 0.000 1.137 24 Y CB 0.609 38.990 38.460 -0.132 0.000 1.207 24 Y HN 0.167 nan 8.280 nan 0.000 0.463 25 Y N 1.536 121.889 120.300 0.088 0.000 2.632 25 Y HA 0.242 4.791 4.550 -0.002 0.000 0.329 25 Y C 0.722 176.535 175.900 -0.144 0.000 1.174 25 Y CA 0.288 58.351 58.100 -0.061 0.000 1.469 25 Y CB 0.039 38.486 38.460 -0.023 0.000 1.242 25 Y HN 0.497 nan 8.280 nan 0.000 0.540 26 T N 4.429 118.869 114.554 -0.189 0.000 2.865 26 T HA 0.744 5.093 4.350 -0.001 0.000 0.294 26 T C -1.207 173.281 174.700 -0.353 0.000 1.119 26 T CA -0.737 61.166 62.100 -0.329 0.000 1.007 26 T CB 2.149 70.662 68.868 -0.591 0.000 1.225 26 T HN 0.514 nan 8.240 nan 0.000 0.515 27 I N -0.698 119.867 120.570 -0.008 0.000 3.093 27 I HA 0.571 4.740 4.170 -0.001 0.000 0.308 27 I C 0.484 176.811 176.117 0.350 0.000 1.303 27 I CA 0.364 61.812 61.300 0.247 0.000 0.975 27 I CB 1.580 39.685 38.000 0.176 0.000 1.286 27 I HN 0.926 nan 8.210 nan 0.000 0.459 28 G N 4.292 113.283 108.800 0.320 0.000 2.531 28 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.274 28 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.274 28 G C -0.127 174.878 174.900 0.175 0.000 1.159 28 G CA 0.315 45.534 45.100 0.200 0.000 0.969 28 G HN 0.771 nan 8.290 nan 0.000 0.554 29 I N 2.703 123.337 120.570 0.106 0.000 2.325 29 I HA 0.476 4.646 4.170 -0.001 0.000 0.285 29 I C 1.407 177.660 176.117 0.226 0.000 1.128 29 I CA 0.793 62.074 61.300 -0.031 0.000 1.261 29 I CB 0.206 37.869 38.000 -0.562 0.000 1.529 29 I HN 1.804 nan 8.210 nan 0.000 0.557 30 G N 2.648 111.646 108.800 0.329 0.000 2.221 30 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.265 30 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.265 30 G C 0.141 175.216 174.900 0.292 0.000 1.041 30 G CA 0.034 45.369 45.100 0.391 0.000 0.807 30 G HN 0.745 nan 8.290 nan 0.000 0.502 31 H N -0.352 118.822 119.070 0.173 0.000 2.846 31 H HA 0.522 5.078 4.556 -0.001 0.000 0.278 31 H C 0.677 176.008 175.328 0.006 0.000 1.117 31 H CA -0.869 55.220 56.048 0.068 0.000 1.406 31 H CB 0.454 30.277 29.762 0.102 0.000 1.445 31 H HN 0.352 nan 8.280 nan 0.000 0.469 32 L N 5.740 126.715 121.223 -0.414 0.000 2.513 32 L HA 0.044 4.383 4.340 -0.001 0.000 0.272 32 L C -0.156 176.532 176.870 -0.304 0.000 1.187 32 L CA 0.534 55.205 54.840 -0.282 0.000 0.895 32 L CB 0.209 42.122 42.059 -0.244 0.000 1.147 32 L HN 0.877 nan 8.230 nan 0.000 0.483 33 L N 3.058 124.224 121.223 -0.095 0.000 2.200 33 L HA 0.252 4.591 4.340 -0.001 0.000 0.200 33 L C 0.800 177.648 176.870 -0.036 0.000 1.072 33 L CA 0.707 55.537 54.840 -0.016 0.000 0.787 33 L CB -0.061 42.038 42.059 0.067 0.000 0.957 33 L HN 0.788 nan 8.230 nan 0.000 0.459 34 T N -1.804 112.737 114.554 -0.023 0.000 2.886 34 T HA 0.211 4.560 4.350 -0.001 0.000 0.330 34 T C -0.358 174.268 174.700 -0.123 0.000 1.488 34 T CA -0.627 61.440 62.100 -0.054 0.000 1.054 34 T CB 1.618 70.496 68.868 0.018 0.000 1.348 34 T HN -0.029 nan 8.240 nan 0.000 0.489 35 K N 1.142 121.380 120.400 -0.270 0.000 2.426 35 K HA 0.209 4.529 4.320 -0.001 0.000 0.193 35 K C 0.954 177.493 176.600 -0.102 0.000 1.028 35 K CA -0.026 55.952 56.287 -0.514 0.000 1.047 35 K CB 0.301 32.366 32.500 -0.725 0.000 0.821 35 K HN 0.472 nan 8.250 nan 0.000 0.513 36 S N 1.670 117.368 115.700 -0.004 0.000 2.562 36 S HA 0.078 4.547 4.470 -0.001 0.000 0.281 36 S C -1.778 172.933 174.600 0.185 0.000 1.333 36 S CA -1.327 56.919 58.200 0.076 0.000 1.052 36 S CB 0.651 63.885 63.200 0.056 0.000 0.884 36 S HN -0.043 nan 8.310 nan 0.000 0.506 37 P HA 0.095 nan 4.420 nan 0.000 0.241 37 P C 0.064 177.538 177.300 0.289 0.000 1.191 37 P CA 0.231 63.446 63.100 0.191 0.000 0.771 37 P CB -0.012 31.755 31.700 0.111 0.000 0.929 38 S N 0.208 116.041 115.700 0.222 0.000 2.475 38 S HA 0.218 4.687 4.470 -0.001 0.000 0.281 38 S C 0.979 175.583 174.600 0.007 0.000 1.198 38 S CA -0.709 57.568 58.200 0.128 0.000 1.063 38 S CB 0.321 63.551 63.200 0.051 0.000 0.972 38 S HN -0.133 nan 8.310 nan 0.000 0.486 39 L N 5.825 126.966 121.223 -0.137 0.000 2.201 39 L HA 0.047 4.386 4.340 -0.001 0.000 0.212 39 L C 1.847 178.548 176.870 -0.281 0.000 1.105 39 L CA 1.726 56.280 54.840 -0.475 0.000 0.775 39 L CB -0.708 41.146 42.059 -0.342 0.000 0.913 39 L HN 0.704 nan 8.230 nan 0.000 0.440 40 N N 0.182 118.801 118.700 -0.135 0.000 2.142 40 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 40 N C 1.841 177.306 175.510 -0.076 0.000 1.023 40 N CA 1.435 54.433 53.050 -0.087 0.000 0.852 40 N CB -0.314 38.146 38.487 -0.045 0.000 0.998 40 N HN 0.490 nan 8.380 nan 0.000 0.424 41 A N 1.300 124.085 122.820 -0.059 0.000 1.933 41 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 41 A C 2.394 179.947 177.584 -0.051 0.000 1.175 41 A CA 1.856 53.872 52.037 -0.034 0.000 0.628 41 A CB -0.646 18.352 19.000 -0.002 0.000 0.814 41 A HN 0.333 nan 8.150 nan 0.000 0.444 42 A N -0.321 122.431 122.820 -0.114 0.000 1.898 42 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 42 A C 2.093 179.612 177.584 -0.109 0.000 1.181 42 A CA 1.723 53.681 52.037 -0.133 0.000 0.620 42 A CB -0.362 18.416 19.000 -0.371 0.000 0.819 42 A HN 0.524 nan 8.150 nan 0.000 0.442 43 K N -0.402 119.920 120.400 -0.129 0.000 2.211 43 K HA -0.014 4.305 4.320 -0.001 0.000 0.203 43 K C 2.312 178.886 176.600 -0.042 0.000 1.050 43 K CA 1.132 57.372 56.287 -0.079 0.000 0.945 43 K CB -0.111 32.341 32.500 -0.079 0.000 0.732 43 K HN 0.380 nan 8.250 nan 0.000 0.451 44 S N 0.799 116.476 115.700 -0.039 0.000 2.355 44 S HA -0.101 4.368 4.470 -0.001 0.000 0.222 44 S C 1.692 176.287 174.600 -0.009 0.000 1.031 44 S CA 1.060 59.247 58.200 -0.021 0.000 0.993 44 S CB -0.023 63.166 63.200 -0.019 0.000 0.859 44 S HN 0.236 nan 8.310 nan 0.000 0.453 45 E N 0.952 121.148 120.200 -0.006 0.000 2.077 45 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 45 E C 2.082 178.699 176.600 0.028 0.000 0.989 45 E CA 0.615 57.023 56.400 0.014 0.000 0.800 45 E CB -0.531 29.181 29.700 0.020 0.000 0.746 45 E HN 0.345 nan 8.360 nan 0.000 0.452 46 L N 1.903 123.137 121.223 0.018 0.000 2.017 46 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 46 L C 1.548 178.423 176.870 0.007 0.000 1.073 46 L CA 1.955 56.808 54.840 0.022 0.000 0.745 46 L CB -0.573 41.493 42.059 0.012 0.000 0.894 46 L HN -0.074 nan 8.230 nan 0.000 0.432 47 D N -0.406 119.993 120.400 -0.000 0.000 2.144 47 D HA -0.230 4.409 4.640 -0.001 0.000 0.199 47 D C 2.140 178.439 176.300 -0.001 0.000 0.984 47 D CA 1.419 55.417 54.000 -0.003 0.000 0.834 47 D CB -0.070 40.726 40.800 -0.006 0.000 0.955 47 D HN 0.431 nan 8.370 nan 0.000 0.465 48 K N 0.616 121.018 120.400 0.003 0.000 2.097 48 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 48 K C 1.914 178.518 176.600 0.007 0.000 1.050 48 K CA 1.248 57.538 56.287 0.005 0.000 0.938 48 K CB 0.014 32.519 32.500 0.008 0.000 0.718 48 K HN 0.021 nan 8.250 nan 0.000 0.442 49 A N 0.776 123.601 122.820 0.009 0.000 1.968 49 A HA -0.023 4.296 4.320 -0.001 0.000 0.217 49 A C 1.875 179.444 177.584 -0.025 0.000 1.169 49 A CA 0.878 52.913 52.037 -0.004 0.000 0.638 49 A CB -0.186 18.809 19.000 -0.007 0.000 0.812 49 A HN 0.289 nan 8.150 nan 0.000 0.446 50 I N -1.402 119.156 120.570 -0.020 0.000 3.035 50 I HA 0.126 4.295 4.170 -0.001 0.000 0.271 50 I C 1.711 177.823 176.117 -0.010 0.000 1.190 50 I CA 1.302 62.590 61.300 -0.019 0.000 1.472 50 I CB -1.345 36.646 38.000 -0.015 0.000 1.116 50 I HN 0.497 nan 8.210 nan 0.000 0.443 51 G N 3.018 111.815 108.800 -0.006 0.000 2.171 51 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.238 51 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.238 51 G C 0.322 175.220 174.900 -0.003 0.000 1.039 51 G CA 0.465 45.563 45.100 -0.004 0.000 0.759 51 G HN 0.620 nan 8.290 nan 0.000 0.501 52 R N -2.210 118.288 120.500 -0.003 0.000 2.741 52 R HA 0.425 4.764 4.340 -0.001 0.000 0.276 52 R C -1.187 175.111 176.300 -0.003 0.000 1.028 52 R CA -0.902 55.197 56.100 -0.003 0.000 0.865 52 R CB 0.097 30.396 30.300 -0.002 0.000 1.268 52 R HN 0.035 nan 8.270 nan 0.000 0.475 53 N N 0.582 119.280 118.700 -0.003 0.000 2.415 53 N HA 0.055 4.794 4.740 -0.001 0.000 0.250 53 N C 0.718 176.227 175.510 -0.003 0.000 1.127 53 N CA 0.338 53.386 53.050 -0.004 0.000 0.945 53 N CB 1.298 39.782 38.487 -0.004 0.000 1.196 53 N HN 0.654 nan 8.380 nan 0.000 0.499 54 T N 0.205 114.757 114.554 -0.003 0.000 2.976 54 T HA 0.022 4.371 4.350 -0.001 0.000 0.257 54 T C 0.960 175.660 174.700 0.000 0.000 1.051 54 T CA 0.289 62.389 62.100 0.000 0.000 1.141 54 T CB -0.084 68.785 68.868 0.002 0.000 0.881 54 T HN 0.533 nan 8.240 nan 0.000 0.461 55 N N 0.735 119.432 118.700 -0.005 0.000 2.818 55 N HA -0.135 4.605 4.740 -0.001 0.000 0.250 55 N C 0.897 176.404 175.510 -0.004 0.000 1.108 55 N CA 1.507 54.553 53.050 -0.006 0.000 0.745 55 N CB -1.603 36.882 38.487 -0.002 0.000 1.104 55 N HN 1.254 nan 8.380 nan 0.000 0.557 56 G N -2.647 106.150 108.800 -0.005 0.000 2.159 56 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.256 56 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.256 56 G C -0.112 174.803 174.900 0.025 0.000 0.977 56 G CA 0.454 45.555 45.100 0.002 0.000 0.652 56 G HN 0.988 nan 8.290 nan 0.000 0.531 57 V N 1.473 121.401 119.914 0.023 0.000 2.789 57 V HA 0.822 4.941 4.120 -0.001 0.000 0.311 57 V C 0.416 176.526 176.094 0.026 0.000 1.073 57 V CA -0.410 61.909 62.300 0.031 0.000 0.921 57 V CB 1.992 33.829 31.823 0.024 0.000 1.009 57 V HN 0.773 nan 8.190 nan 0.000 0.426 58 I N 0.525 121.115 120.570 0.032 0.000 3.145 58 I HA 0.898 5.067 4.170 -0.001 0.000 0.313 58 I C 0.153 176.284 176.117 0.023 0.000 1.122 58 I CA -0.636 60.679 61.300 0.025 0.000 0.987 58 I CB 2.529 40.545 38.000 0.027 0.000 1.236 58 I HN 0.664 nan 8.210 nan 0.000 0.453 59 T N -0.941 113.624 114.554 0.018 0.000 2.897 59 T HA 0.345 4.694 4.350 -0.001 0.000 0.278 59 T C 0.756 175.468 174.700 0.020 0.000 0.981 59 T CA -0.381 61.728 62.100 0.016 0.000 0.973 59 T CB 1.752 70.627 68.868 0.011 0.000 1.092 59 T HN 0.883 nan 8.240 nan 0.000 0.543 60 K N 0.159 120.569 120.400 0.016 0.000 2.063 60 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 60 K C 1.587 178.202 176.600 0.026 0.000 1.048 60 K CA 1.906 58.205 56.287 0.018 0.000 0.928 60 K CB -0.446 32.060 32.500 0.011 0.000 0.713 60 K HN 0.606 nan 8.250 nan 0.000 0.442 61 D N 0.588 121.000 120.400 0.019 0.000 2.117 61 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 61 D C 1.669 177.985 176.300 0.028 0.000 0.987 61 D CA 1.283 55.295 54.000 0.020 0.000 0.829 61 D CB -0.110 40.696 40.800 0.010 0.000 0.961 61 D HN 0.404 nan 8.370 nan 0.000 0.460 62 E N 0.517 120.730 120.200 0.022 0.000 2.106 62 E HA -0.094 4.255 4.350 -0.001 0.000 0.192 62 E C 2.101 178.719 176.600 0.030 0.000 0.984 62 E CA 0.880 57.291 56.400 0.018 0.000 0.806 62 E CB -0.035 29.670 29.700 0.009 0.000 0.750 62 E HN 0.199 nan 8.360 nan 0.000 0.458 63 A N 1.468 124.314 122.820 0.044 0.000 1.877 63 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 63 A C 1.919 179.579 177.584 0.127 0.000 1.186 63 A CA 1.552 53.630 52.037 0.068 0.000 0.620 63 A CB -0.410 18.624 19.000 0.057 0.000 0.822 63 A HN 0.152 nan 8.150 nan 0.000 0.443 64 E N -0.804 119.472 120.200 0.125 0.000 2.204 64 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 64 E C 2.014 178.727 176.600 0.188 0.000 0.989 64 E CA 1.114 57.634 56.400 0.200 0.000 0.824 64 E CB -0.036 29.738 29.700 0.125 0.000 0.756 64 E HN 0.666 nan 8.360 nan 0.000 0.477 65 K N 0.787 121.253 120.400 0.110 0.000 2.062 65 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 65 K C 2.004 178.664 176.600 0.100 0.000 1.051 65 K CA 0.645 56.980 56.287 0.079 0.000 0.941 65 K CB 0.073 32.594 32.500 0.035 0.000 0.719 65 K HN 0.063 nan 8.250 nan 0.000 0.440 66 L N 0.317 121.591 121.223 0.086 0.000 2.046 66 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 66 L C 2.420 179.448 176.870 0.263 0.000 1.077 66 L CA 0.976 55.847 54.840 0.052 0.000 0.747 66 L CB -0.525 41.449 42.059 -0.142 0.000 0.896 66 L HN 0.214 nan 8.230 nan 0.000 0.432 67 F N 1.481 121.532 119.950 0.167 0.000 2.102 67 F HA -0.215 4.312 4.527 -0.001 0.000 0.298 67 F C 2.468 178.466 175.800 0.331 0.000 1.105 67 F CA 1.466 59.641 58.000 0.293 0.000 1.239 67 F CB -0.595 38.562 39.000 0.262 0.000 0.991 67 F HN 0.110 nan 8.300 nan 0.000 0.474 68 N N 0.567 119.410 118.700 0.238 0.000 2.069 68 N HA -0.215 4.524 4.740 -0.001 0.000 0.191 68 N C 1.853 177.445 175.510 0.137 0.000 1.031 68 N CA 1.789 54.928 53.050 0.150 0.000 0.852 68 N CB -0.594 37.934 38.487 0.068 0.000 1.018 68 N HN 0.528 nan 8.380 nan 0.000 0.423 69 Q N 0.326 120.207 119.800 0.135 0.000 2.084 69 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 69 Q C 1.138 177.214 176.000 0.128 0.000 0.978 69 Q CA 1.090 56.958 55.803 0.108 0.000 0.844 69 Q CB -0.006 28.783 28.738 0.085 0.000 0.898 69 Q HN 0.333 nan 8.270 nan 0.000 0.426 70 D N -0.125 120.398 120.400 0.206 0.000 2.144 70 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 70 D C 1.959 178.380 176.300 0.203 0.000 0.978 70 D CA 0.748 54.871 54.000 0.206 0.000 0.833 70 D CB -0.008 40.975 40.800 0.304 0.000 0.961 70 D HN 0.045 nan 8.370 nan 0.000 0.470 71 V N 1.123 121.136 119.914 0.165 0.000 2.307 71 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 71 V C 2.179 178.265 176.094 -0.013 0.000 1.045 71 V CA 1.781 64.074 62.300 -0.011 0.000 1.024 71 V CB -0.432 31.115 31.823 -0.460 0.000 0.651 71 V HN 0.082 nan 8.190 nan 0.000 0.449 72 D N 0.425 120.838 120.400 0.021 0.000 2.116 72 D HA -0.184 4.455 4.640 -0.001 0.000 0.193 72 D C 2.105 178.410 176.300 0.008 0.000 0.998 72 D CA 1.780 55.793 54.000 0.022 0.000 0.836 72 D CB -0.180 40.648 40.800 0.046 0.000 0.951 72 D HN 0.374 nan 8.370 nan 0.000 0.449 73 A N 0.259 123.091 122.820 0.021 0.000 1.972 73 A HA 0.075 4.394 4.320 -0.001 0.000 0.219 73 A C 2.345 179.917 177.584 -0.020 0.000 1.169 73 A CA 2.128 54.165 52.037 0.001 0.000 0.635 73 A CB -0.885 18.118 19.000 0.006 0.000 0.810 73 A HN 0.318 nan 8.150 nan 0.000 0.446 74 A N -0.475 122.343 122.820 -0.003 0.000 1.877 74 A HA 0.000 4.320 4.320 -0.001 0.000 0.216 74 A C 2.236 179.778 177.584 -0.070 0.000 1.186 74 A CA 1.763 53.791 52.037 -0.015 0.000 0.620 74 A CB -1.013 18.025 19.000 0.064 0.000 0.822 74 A HN 0.362 nan 8.150 nan 0.000 0.443 75 V N -0.046 119.821 119.914 -0.079 0.000 2.255 75 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 75 V C 2.658 178.654 176.094 -0.164 0.000 1.051 75 V CA 2.433 64.643 62.300 -0.150 0.000 1.018 75 V CB -0.812 30.957 31.823 -0.090 0.000 0.641 75 V HN 0.536 nan 8.190 nan 0.000 0.445 76 R N -0.124 120.321 120.500 -0.091 0.000 2.105 76 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 76 R C 2.401 178.650 176.300 -0.084 0.000 1.135 76 R CA 1.448 57.503 56.100 -0.075 0.000 0.967 76 R CB -0.777 29.500 30.300 -0.038 0.000 0.861 76 R HN 0.627 nan 8.270 nan 0.000 0.442 77 G N 0.682 109.432 108.800 -0.083 0.000 2.408 77 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 77 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 77 G C 1.410 176.250 174.900 -0.101 0.000 1.150 77 G CA 0.447 45.501 45.100 -0.076 0.000 0.776 77 G HN 0.178 nan 8.290 nan 0.000 0.542 78 I N 0.450 120.925 120.570 -0.158 0.000 2.179 78 I HA -0.120 4.049 4.170 -0.001 0.000 0.242 78 I C 2.541 178.543 176.117 -0.190 0.000 1.088 78 I CA 0.791 61.965 61.300 -0.210 0.000 1.357 78 I CB -0.121 37.623 38.000 -0.427 0.000 1.051 78 I HN 0.121 nan 8.210 nan 0.000 0.409 79 L N -0.043 121.057 121.223 -0.204 0.000 2.362 79 L HA -0.121 4.218 4.340 -0.001 0.000 0.219 79 L C 2.347 179.180 176.870 -0.062 0.000 1.134 79 L CA 0.913 55.679 54.840 -0.123 0.000 0.807 79 L CB -0.490 41.508 42.059 -0.102 0.000 0.927 79 L HN 0.202 nan 8.230 nan 0.000 0.447 80 R N -0.685 119.778 120.500 -0.062 0.000 2.280 80 R HA 0.068 4.407 4.340 -0.001 0.000 0.195 80 R C 0.604 176.886 176.300 -0.030 0.000 0.935 80 R CA -0.134 55.943 56.100 -0.038 0.000 1.033 80 R CB 0.071 30.349 30.300 -0.036 0.000 0.964 80 R HN 0.188 nan 8.270 nan 0.000 0.489 81 N N 0.807 119.484 118.700 -0.037 0.000 2.419 81 N HA 0.096 4.835 4.740 -0.001 0.000 0.264 81 N C 0.379 175.882 175.510 -0.010 0.000 1.031 81 N CA 0.051 53.087 53.050 -0.024 0.000 0.951 81 N CB 1.757 40.227 38.487 -0.028 0.000 1.101 81 N HN 0.029 nan 8.380 nan 0.000 0.488 82 A N 4.182 127.000 122.820 -0.004 0.000 2.015 82 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 82 A C 1.890 179.480 177.584 0.010 0.000 1.163 82 A CA 1.270 53.310 52.037 0.004 0.000 0.646 82 A CB -0.023 18.979 19.000 0.003 0.000 0.806 82 A HN 0.625 nan 8.150 nan 0.000 0.448 83 K N -0.287 120.118 120.400 0.008 0.000 2.116 83 K HA 0.182 4.501 4.320 -0.001 0.000 0.203 83 K C 1.719 178.333 176.600 0.024 0.000 1.052 83 K CA 0.918 57.214 56.287 0.015 0.000 0.952 83 K CB -0.312 32.196 32.500 0.013 0.000 0.729 83 K HN 0.507 nan 8.250 nan 0.000 0.446 84 L N 0.098 121.334 121.223 0.020 0.000 2.102 84 L HA 0.014 4.353 4.340 -0.001 0.000 0.202 84 L C 2.357 179.269 176.870 0.070 0.000 1.076 84 L CA 0.825 55.687 54.840 0.036 0.000 0.761 84 L CB -0.415 41.647 42.059 0.003 0.000 0.921 84 L HN 0.110 nan 8.230 nan 0.000 0.444 85 K N 0.675 121.102 120.400 0.044 0.000 2.059 85 K HA -0.201 4.118 4.320 -0.001 0.000 0.212 85 K C -0.570 176.106 176.600 0.128 0.000 1.050 85 K CA 1.961 58.294 56.287 0.077 0.000 0.927 85 K CB -0.808 31.713 32.500 0.034 0.000 0.714 85 K HN 0.190 nan 8.250 nan 0.000 0.447 86 P HA -0.098 nan 4.420 nan 0.000 0.219 86 P C 1.416 178.769 177.300 0.089 0.000 1.150 86 P CA 0.926 64.071 63.100 0.075 0.000 0.814 86 P CB 0.018 31.745 31.700 0.045 0.000 0.787 87 V N -1.057 118.917 119.914 0.101 0.000 2.307 87 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 87 V C 2.475 178.655 176.094 0.143 0.000 1.045 87 V CA 1.635 63.996 62.300 0.103 0.000 1.024 87 V CB -1.611 30.265 31.823 0.089 0.000 0.651 87 V HN -0.016 nan 8.190 nan 0.000 0.449 88 Y N 1.547 121.877 120.300 0.051 0.000 2.165 88 Y HA -0.266 4.282 4.550 -0.003 0.000 0.286 88 Y C 2.330 178.262 175.900 0.054 0.000 1.155 88 Y CA 2.075 60.210 58.100 0.059 0.000 1.164 88 Y CB -0.326 38.159 38.460 0.040 0.000 0.978 88 Y HN 0.291 nan 8.280 nan 0.000 0.513 89 D N -0.853 119.648 120.400 0.168 0.000 2.218 89 D HA -0.158 4.482 4.640 -0.001 0.000 0.204 89 D C 2.375 178.680 176.300 0.009 0.000 0.976 89 D CA 1.500 55.547 54.000 0.078 0.000 0.853 89 D CB -0.364 40.499 40.800 0.105 0.000 0.939 89 D HN 0.497 nan 8.370 nan 0.000 0.481 90 S N -0.647 115.069 115.700 0.026 0.000 2.489 90 S HA 0.004 4.473 4.470 -0.001 0.000 0.228 90 S C 1.036 175.660 174.600 0.040 0.000 0.995 90 S CA -0.079 58.140 58.200 0.033 0.000 0.934 90 S CB -0.175 63.052 63.200 0.046 0.000 0.771 90 S HN 0.102 nan 8.310 nan 0.000 0.522 91 L N 3.123 124.340 121.223 -0.009 0.000 2.418 91 L HA 0.333 4.672 4.340 -0.001 0.000 0.265 91 L C 0.659 177.481 176.870 -0.080 0.000 1.143 91 L CA -0.822 54.015 54.840 -0.004 0.000 0.809 91 L CB 0.404 42.423 42.059 -0.066 0.000 1.124 91 L HN 0.412 nan 8.230 nan 0.000 0.456 92 D N 1.259 121.619 120.400 -0.067 0.000 2.377 92 D HA 0.084 4.723 4.640 -0.001 0.000 0.245 92 D C 0.795 176.996 176.300 -0.165 0.000 1.196 92 D CA -0.116 53.822 54.000 -0.104 0.000 0.962 92 D CB 1.387 42.122 40.800 -0.108 0.000 1.127 92 D HN 0.574 nan 8.370 nan 0.000 0.471 93 A N 0.813 123.553 122.820 -0.134 0.000 1.908 93 A HA -0.137 4.182 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 1.684 53.650 52.037 -0.119 0.000 0.627 93 A CB -0.933 18.044 19.000 -0.038 0.000 0.818 93 A HN 0.451 nan 8.150 nan 0.000 0.445 94 V N -0.060 119.683 119.914 -0.284 0.000 2.307 94 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 94 V C 2.612 178.372 176.094 -0.558 0.000 1.045 94 V CA 2.253 64.214 62.300 -0.564 0.000 1.024 94 V CB -0.826 30.551 31.823 -0.743 0.000 0.651 94 V HN 0.549 nan 8.190 nan 0.000 0.449 95 R N -0.264 119.980 120.500 -0.426 0.000 2.115 95 R HA -0.085 4.255 4.340 -0.001 0.000 0.230 95 R C 2.492 178.632 176.300 -0.268 0.000 1.111 95 R CA 1.102 56.980 56.100 -0.371 0.000 0.976 95 R CB -0.352 29.834 30.300 -0.189 0.000 0.870 95 R HN 0.456 nan 8.270 nan 0.000 0.445 96 R N 0.532 120.886 120.500 -0.243 0.000 2.105 96 R HA -0.105 4.234 4.340 -0.001 0.000 0.239 96 R C 2.339 178.607 176.300 -0.052 0.000 1.135 96 R CA 1.423 57.392 56.100 -0.218 0.000 0.967 96 R CB -0.354 29.712 30.300 -0.391 0.000 0.861 96 R HN 0.223 nan 8.270 nan 0.000 0.442 97 A N 1.078 123.820 122.820 -0.129 0.000 1.902 97 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 97 A C 2.350 179.840 177.584 -0.158 0.000 1.181 97 A CA 1.695 53.687 52.037 -0.075 0.000 0.623 97 A CB -0.624 18.405 19.000 0.048 0.000 0.818 97 A HN 0.409 nan 8.150 nan 0.000 0.443 98 A N -0.180 122.411 122.820 -0.382 0.000 1.933 98 A HA 0.158 4.477 4.320 -0.001 0.000 0.218 98 A C 2.479 179.892 177.584 -0.286 0.000 1.175 98 A CA 2.042 53.737 52.037 -0.570 0.000 0.628 98 A CB -0.934 17.169 19.000 -1.495 0.000 0.814 98 A HN 1.048 nan 8.150 nan 0.000 0.444 99 A N -0.095 122.693 122.820 -0.053 0.000 1.930 99 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 99 A C 2.096 179.765 177.584 0.142 0.000 1.175 99 A CA 1.477 53.668 52.037 0.257 0.000 0.627 99 A CB -0.562 18.672 19.000 0.390 0.000 0.815 99 A HN 0.502 nan 8.150 nan 0.000 0.443 100 I N -0.158 120.479 120.570 0.111 0.000 2.252 100 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 100 I C 2.484 178.643 176.117 0.070 0.000 1.102 100 I CA 1.202 62.546 61.300 0.073 0.000 1.385 100 I CB -0.458 37.566 38.000 0.040 0.000 1.064 100 I HN 0.392 nan 8.210 nan 0.000 0.414 101 N N 1.422 120.137 118.700 0.026 0.000 2.061 101 N HA -0.217 4.523 4.740 -0.001 0.000 0.193 101 N C 1.949 177.529 175.510 0.117 0.000 1.030 101 N CA 1.864 54.947 53.050 0.055 0.000 0.856 101 N CB -0.109 38.398 38.487 0.033 0.000 1.023 101 N HN 0.292 nan 8.380 nan 0.000 0.424 102 M N -0.175 119.451 119.600 0.043 0.000 2.117 102 M HA -0.120 4.359 4.480 -0.001 0.000 0.262 102 M C 2.217 178.474 176.300 -0.071 0.000 1.065 102 M CA 0.993 56.236 55.300 -0.096 0.000 1.114 102 M CB -0.128 32.301 32.600 -0.285 0.000 1.361 102 M HN -0.046 nan 8.290 nan 0.000 0.408 103 V N -0.211 119.698 119.914 -0.008 0.000 2.427 103 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 103 V C 2.089 178.221 176.094 0.063 0.000 1.051 103 V CA 1.653 63.950 62.300 -0.004 0.000 1.048 103 V CB -0.697 31.123 31.823 -0.004 0.000 0.666 103 V HN 0.374 nan 8.190 nan 0.000 0.456 104 F N 0.675 120.616 119.950 -0.015 0.000 2.171 104 F HA -0.227 4.299 4.527 -0.002 0.000 0.300 104 F C 2.486 178.309 175.800 0.038 0.000 1.090 104 F CA 2.331 60.344 58.000 0.021 0.000 1.293 104 F CB -0.145 38.887 39.000 0.053 0.000 1.013 104 F HN 0.147 nan 8.300 nan 0.000 0.486 105 Q N 0.062 120.043 119.800 0.302 0.000 2.062 105 Q HA -0.147 4.192 4.340 -0.001 0.000 0.196 105 Q C 1.957 178.013 176.000 0.094 0.000 0.967 105 Q CA 1.846 57.789 55.803 0.234 0.000 0.832 105 Q CB -0.058 28.842 28.738 0.271 0.000 0.899 105 Q HN 0.624 nan 8.270 nan 0.000 0.442 106 M N -2.394 117.219 119.600 0.021 0.000 2.306 106 M HA 0.409 4.888 4.480 -0.001 0.000 0.292 106 M C 0.389 176.675 176.300 -0.023 0.000 1.018 106 M CA 0.444 55.743 55.300 -0.000 0.000 1.007 106 M CB 1.377 33.953 32.600 -0.040 0.000 1.510 106 M HN 0.100 nan 8.290 nan 0.000 0.537 107 G N 2.753 111.527 108.800 -0.044 0.000 2.755 107 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.686 107 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.686 107 G C 0.055 174.929 174.900 -0.043 0.000 1.427 107 G CA 0.140 45.209 45.100 -0.052 0.000 0.873 107 G HN 0.783 nan 8.290 nan 0.000 0.580 108 E N -0.602 119.572 120.200 -0.042 0.000 2.204 108 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 108 E C 2.203 178.793 176.600 -0.016 0.000 0.990 108 E CA 2.339 58.718 56.400 -0.035 0.000 0.821 108 E CB -0.326 29.351 29.700 -0.039 0.000 0.750 108 E HN 0.839 nan 8.360 nan 0.000 0.477 109 T N -1.432 113.115 114.554 -0.011 0.000 2.732 109 T HA 0.032 4.382 4.350 -0.001 0.000 0.261 109 T C 2.146 176.865 174.700 0.032 0.000 1.040 109 T CA 0.854 62.958 62.100 0.007 0.000 1.145 109 T CB -1.089 67.779 68.868 0.000 0.000 0.866 109 T HN 0.284 nan 8.240 nan 0.000 0.427 110 G N 1.299 110.117 108.800 0.031 0.000 2.476 110 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.218 110 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.218 110 G C 1.666 176.643 174.900 0.129 0.000 1.164 110 G CA 1.169 46.314 45.100 0.075 0.000 0.768 110 G HN 0.471 nan 8.290 nan 0.000 0.560 111 V N 1.399 121.323 119.914 0.018 0.000 2.453 111 V HA -0.021 4.098 4.120 -0.001 0.000 0.247 111 V C 3.261 179.425 176.094 0.115 0.000 1.048 111 V CA 1.622 63.905 62.300 -0.029 0.000 1.049 111 V CB -0.677 31.058 31.823 -0.146 0.000 0.672 111 V HN 0.477 nan 8.190 nan 0.000 0.457 112 A N 0.629 123.493 122.820 0.074 0.000 2.139 112 A HA -0.117 4.202 4.320 -0.001 0.000 0.221 112 A C 2.158 179.800 177.584 0.096 0.000 1.159 112 A CA 1.676 53.753 52.037 0.067 0.000 0.662 112 A CB -0.803 18.216 19.000 0.033 0.000 0.796 112 A HN 0.574 nan 8.150 nan 0.000 0.463 113 G N -2.557 106.333 108.800 0.151 0.000 2.985 113 G HA2 0.239 4.198 3.960 -0.001 0.000 0.209 113 G HA3 0.239 4.198 3.960 -0.001 0.000 0.209 113 G C 0.330 175.237 174.900 0.011 0.000 1.165 113 G CA -0.038 45.110 45.100 0.080 0.000 0.776 113 G HN 0.376 nan 8.290 nan 0.000 0.541 114 F N 1.031 120.958 119.950 -0.038 0.000 2.916 114 F HA 0.272 4.797 4.527 -0.003 0.000 0.294 114 F C 2.041 177.815 175.800 -0.042 0.000 1.189 114 F CA -0.490 57.485 58.000 -0.042 0.000 1.369 114 F CB 0.008 38.962 39.000 -0.077 0.000 0.961 114 F HN -0.070 nan 8.300 nan 0.000 0.508 115 T N 0.146 114.739 114.554 0.065 0.000 2.653 115 T HA -0.251 4.098 4.350 -0.001 0.000 0.268 115 T C 2.032 176.741 174.700 0.015 0.000 1.035 115 T CA 2.041 64.159 62.100 0.031 0.000 1.154 115 T CB -0.092 68.779 68.868 0.004 0.000 0.862 115 T HN 0.298 nan 8.240 nan 0.000 0.441 116 N N 0.831 119.529 118.700 -0.002 0.000 2.120 116 N HA -0.024 4.715 4.740 -0.001 0.000 0.188 116 N C 2.175 177.685 175.510 0.000 0.000 1.024 116 N CA 1.047 54.091 53.050 -0.011 0.000 0.852 116 N CB -0.585 37.887 38.487 -0.026 0.000 1.003 116 N HN 0.289 nan 8.380 nan 0.000 0.424 117 S N 1.243 116.964 115.700 0.034 0.000 2.368 117 S HA 0.054 4.523 4.470 -0.001 0.000 0.224 117 S C 2.149 176.737 174.600 -0.021 0.000 1.029 117 S CA 0.516 58.734 58.200 0.030 0.000 0.988 117 S CB -0.240 63.032 63.200 0.121 0.000 0.838 117 S HN 0.226 nan 8.310 nan 0.000 0.462 118 L N 1.212 122.437 121.223 0.002 0.000 2.012 118 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 118 L C 2.745 179.599 176.870 -0.027 0.000 1.073 118 L CA 1.490 56.319 54.840 -0.019 0.000 0.748 118 L CB -0.496 41.571 42.059 0.013 0.000 0.891 118 L HN 0.263 nan 8.230 nan 0.000 0.431 119 R N 0.234 120.721 120.500 -0.023 0.000 2.081 119 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 119 R C 2.302 178.563 176.300 -0.065 0.000 1.131 119 R CA 1.559 57.637 56.100 -0.036 0.000 0.960 119 R CB -0.167 30.115 30.300 -0.029 0.000 0.856 119 R HN 0.286 nan 8.270 nan 0.000 0.436 120 M N 0.373 119.932 119.600 -0.069 0.000 2.132 120 M HA -0.150 4.329 4.480 -0.001 0.000 0.263 120 M C 2.189 178.397 176.300 -0.154 0.000 1.065 120 M CA 1.496 56.734 55.300 -0.103 0.000 1.122 120 M CB -0.083 32.474 32.600 -0.072 0.000 1.365 120 M HN 0.197 nan 8.290 nan 0.000 0.411 121 L N -0.483 120.679 121.223 -0.102 0.000 2.056 121 L HA -0.236 4.103 4.340 -0.001 0.000 0.207 121 L C 2.598 179.409 176.870 -0.099 0.000 1.078 121 L CA 1.367 56.174 54.840 -0.055 0.000 0.749 121 L CB -0.625 41.422 42.059 -0.019 0.000 0.901 121 L HN 0.392 nan 8.230 nan 0.000 0.433 122 Q N 0.100 119.858 119.800 -0.070 0.000 2.124 122 Q HA -0.255 4.084 4.340 -0.001 0.000 0.202 122 Q C 1.999 177.925 176.000 -0.123 0.000 0.977 122 Q CA 1.568 57.338 55.803 -0.055 0.000 0.850 122 Q CB 0.059 28.779 28.738 -0.028 0.000 0.901 122 Q HN 0.511 nan 8.270 nan 0.000 0.429 123 Q N -0.214 119.481 119.800 -0.175 0.000 2.444 123 Q HA 0.012 4.351 4.340 -0.001 0.000 0.206 123 Q C -0.438 175.341 176.000 -0.368 0.000 0.948 123 Q CA 0.341 56.017 55.803 -0.210 0.000 0.946 123 Q CB 0.409 29.042 28.738 -0.175 0.000 1.027 123 Q HN 0.248 nan 8.270 nan 0.000 0.513 124 K N -0.075 119.941 120.400 -0.640 0.000 3.230 124 K HA -0.202 4.118 4.320 -0.001 0.000 0.285 124 K C -0.651 175.175 176.600 -1.291 0.000 1.196 124 K CA 0.514 55.992 56.287 -1.349 0.000 0.838 124 K CB -1.382 30.587 32.500 -0.885 0.000 1.262 124 K HN 0.207 nan 8.250 nan 0.000 0.492 125 R N 0.525 120.568 120.500 -0.762 0.000 3.235 125 R HA 0.097 4.436 4.340 -0.001 0.000 0.232 125 R C 0.679 176.817 176.300 -0.270 0.000 1.475 125 R CA -0.333 55.504 56.100 -0.437 0.000 1.405 125 R CB -0.234 29.923 30.300 -0.238 0.000 1.266 125 R HN 0.271 nan 8.270 nan 0.000 0.650 126 W N 0.732 122.033 121.300 0.003 0.000 2.333 126 W HA -0.195 4.465 4.660 -0.000 0.000 0.316 126 W C 1.230 177.761 176.519 0.020 0.000 1.215 126 W CA 0.617 57.972 57.345 0.017 0.000 1.278 126 W CB -0.135 29.345 29.460 0.033 0.000 1.154 126 W HN 0.367 nan 8.180 nan 0.000 0.486 127 D N 0.186 120.714 120.400 0.213 0.000 2.144 127 D HA -0.145 4.495 4.640 -0.001 0.000 0.200 127 D C 1.828 178.177 176.300 0.082 0.000 0.978 127 D CA 1.513 55.593 54.000 0.133 0.000 0.833 127 D CB -0.492 40.364 40.800 0.094 0.000 0.961 127 D HN 0.328 nan 8.370 nan 0.000 0.470 128 E N 0.539 120.767 120.200 0.046 0.000 2.106 128 E HA -0.071 4.278 4.350 -0.001 0.000 0.192 128 E C 2.099 178.715 176.600 0.027 0.000 0.984 128 E CA 0.925 57.336 56.400 0.018 0.000 0.806 128 E CB -0.073 29.617 29.700 -0.017 0.000 0.750 128 E HN 0.203 nan 8.360 nan 0.000 0.458 129 A N 1.680 124.526 122.820 0.043 0.000 1.933 129 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 129 A C 2.412 180.044 177.584 0.079 0.000 1.175 129 A CA 1.620 53.684 52.037 0.045 0.000 0.628 129 A CB -0.609 18.422 19.000 0.052 0.000 0.814 129 A HN 0.287 nan 8.150 nan 0.000 0.444 130 A N -0.638 122.253 122.820 0.117 0.000 1.902 130 A HA -0.000 4.319 4.320 -0.001 0.000 0.217 130 A C 2.244 179.869 177.584 0.068 0.000 1.181 130 A CA 1.776 53.891 52.037 0.130 0.000 0.623 130 A CB -0.899 18.185 19.000 0.141 0.000 0.818 130 A HN 0.365 nan 8.150 nan 0.000 0.443 131 V N 1.045 120.983 119.914 0.039 0.000 2.307 131 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 131 V C 2.515 178.602 176.094 -0.012 0.000 1.045 131 V CA 2.140 64.437 62.300 -0.005 0.000 1.024 131 V CB -0.876 30.946 31.823 -0.002 0.000 0.651 131 V HN 0.744 nan 8.190 nan 0.000 0.449 132 N N 0.175 118.885 118.700 0.017 0.000 2.120 132 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 132 N C 1.904 177.461 175.510 0.078 0.000 1.024 132 N CA 1.429 54.493 53.050 0.023 0.000 0.852 132 N CB -0.096 38.404 38.487 0.021 0.000 1.003 132 N HN 0.425 nan 8.380 nan 0.000 0.424 133 L N 0.813 122.127 121.223 0.152 0.000 2.127 133 L HA -0.146 4.193 4.340 -0.001 0.000 0.211 133 L C 2.489 179.564 176.870 0.341 0.000 1.089 133 L CA 1.225 56.277 54.840 0.353 0.000 0.757 133 L CB -0.390 41.916 42.059 0.413 0.000 0.899 133 L HN 0.190 nan 8.230 nan 0.000 0.434 134 A N -0.391 122.440 122.820 0.019 0.000 2.119 134 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 134 A C 1.313 178.715 177.584 -0.303 0.000 1.153 134 A CA 0.709 52.479 52.037 -0.445 0.000 0.692 134 A CB -0.238 18.310 19.000 -0.752 0.000 0.799 134 A HN 0.270 nan 8.150 nan 0.000 0.458 135 K N 1.767 122.120 120.400 -0.079 0.000 2.502 135 K HA 0.258 4.577 4.320 -0.001 0.000 0.244 135 K C -0.599 176.024 176.600 0.037 0.000 1.249 135 K CA 0.233 56.503 56.287 -0.028 0.000 1.193 135 K CB -0.093 32.386 32.500 -0.035 0.000 1.674 135 K HN 0.490 nan 8.250 nan 0.000 0.302 136 S N -1.195 114.594 115.700 0.148 0.000 2.565 136 S HA 0.280 4.749 4.470 -0.001 0.000 0.269 136 S C 0.532 175.302 174.600 0.282 0.000 1.153 136 S CA -1.201 57.117 58.200 0.197 0.000 0.835 136 S CB 1.881 65.315 63.200 0.391 0.000 1.122 136 S HN 0.481 nan 8.310 nan 0.000 0.462 137 R N -0.048 120.592 120.500 0.234 0.000 2.091 137 R HA -0.137 4.202 4.340 -0.001 0.000 0.238 137 R C 1.886 178.377 176.300 0.318 0.000 1.136 137 R CA 2.140 58.376 56.100 0.226 0.000 0.959 137 R CB -0.544 29.865 30.300 0.182 0.000 0.856 137 R HN 0.791 nan 8.270 nan 0.000 0.437 138 W N 0.749 122.193 121.300 0.240 0.000 2.302 138 W HA -0.334 4.326 4.660 -0.000 0.000 0.320 138 W C 1.906 178.564 176.519 0.231 0.000 1.241 138 W CA 2.092 59.591 57.345 0.256 0.000 1.264 138 W CB -0.989 28.700 29.460 0.382 0.000 1.154 138 W HN 0.250 nan 8.180 nan 0.000 0.483 139 Y N 1.463 121.790 120.300 0.044 0.000 2.200 139 Y HA -0.188 4.361 4.550 -0.001 0.000 0.290 139 Y C 2.135 177.950 175.900 -0.142 0.000 1.137 139 Y CA 2.674 60.614 58.100 -0.267 0.000 1.163 139 Y CB -0.960 37.454 38.460 -0.076 0.000 0.988 139 Y HN 0.022 nan 8.280 nan 0.000 0.518 140 N N -0.616 118.126 118.700 0.069 0.000 2.331 140 N HA -0.154 4.585 4.740 -0.001 0.000 0.180 140 N C 1.625 177.082 175.510 -0.089 0.000 1.019 140 N CA 1.182 54.218 53.050 -0.024 0.000 0.881 140 N CB -0.024 38.520 38.487 0.095 0.000 0.972 140 N HN 0.355 nan 8.380 nan 0.000 0.435 141 Q N -0.503 119.271 119.800 -0.044 0.000 2.123 141 Q HA 0.063 4.403 4.340 -0.001 0.000 0.196 141 Q C 0.524 176.467 176.000 -0.094 0.000 0.958 141 Q CA 1.075 56.857 55.803 -0.036 0.000 0.841 141 Q CB -0.023 28.741 28.738 0.044 0.000 0.915 141 Q HN 0.414 nan 8.270 nan 0.000 0.455 142 T N -1.645 112.809 114.554 -0.166 0.000 3.401 142 T HA 0.298 4.647 4.350 -0.001 0.000 0.341 142 T C -2.296 172.178 174.700 -0.377 0.000 1.674 142 T CA -1.651 60.332 62.100 -0.195 0.000 1.600 142 T CB 1.298 70.117 68.868 -0.081 0.000 0.974 142 T HN -0.115 nan 8.240 nan 0.000 0.672 143 P HA -0.119 nan 4.420 nan 0.000 0.215 143 P C 1.272 178.322 177.300 -0.416 0.000 1.157 143 P CA 1.228 63.951 63.100 -0.627 0.000 0.868 143 P CB 0.197 31.571 31.700 -0.543 0.000 0.788 144 N N -0.477 118.067 118.700 -0.259 0.000 2.142 144 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 144 N C 2.004 177.422 175.510 -0.154 0.000 1.023 144 N CA 0.884 53.828 53.050 -0.176 0.000 0.852 144 N CB -0.745 37.666 38.487 -0.126 0.000 0.998 144 N HN 0.173 nan 8.380 nan 0.000 0.424 145 R N 0.826 121.246 120.500 -0.134 0.000 2.066 145 R HA 0.013 4.352 4.340 -0.001 0.000 0.232 145 R C 2.022 178.278 176.300 -0.074 0.000 1.131 145 R CA 1.298 57.369 56.100 -0.049 0.000 0.955 145 R CB -0.234 30.087 30.300 0.035 0.000 0.851 145 R HN 0.162 nan 8.270 nan 0.000 0.432 146 A N 1.367 123.988 122.820 -0.332 0.000 1.917 146 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 146 A C 2.024 179.501 177.584 -0.179 0.000 1.182 146 A CA 1.850 53.510 52.037 -0.629 0.000 0.633 146 A CB -0.404 17.774 19.000 -1.371 0.000 0.819 146 A HN 0.354 nan 8.150 nan 0.000 0.448 147 K N -0.697 119.635 120.400 -0.112 0.000 2.063 147 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 147 K C 2.332 178.942 176.600 0.016 0.000 1.048 147 K CA 1.733 58.027 56.287 0.012 0.000 0.928 147 K CB -0.198 32.291 32.500 -0.018 0.000 0.713 147 K HN 0.436 nan 8.250 nan 0.000 0.442 148 R N 0.202 120.678 120.500 -0.040 0.000 2.075 148 R HA -0.079 4.260 4.340 -0.001 0.000 0.232 148 R C 2.293 178.672 176.300 0.131 0.000 1.126 148 R CA 1.191 57.245 56.100 -0.078 0.000 0.963 148 R CB -0.345 29.743 30.300 -0.353 0.000 0.858 148 R HN 0.026 nan 8.270 nan 0.000 0.435 149 V N 1.421 121.474 119.914 0.231 0.000 2.358 149 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 149 V C 2.259 178.516 176.094 0.272 0.000 1.047 149 V CA 1.579 64.050 62.300 0.285 0.000 1.035 149 V CB -0.350 31.758 31.823 0.474 0.000 0.658 149 V HN 0.258 nan 8.190 nan 0.000 0.452 150 I N 0.088 120.875 120.570 0.362 0.000 2.208 150 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 150 I C 2.510 178.773 176.117 0.244 0.000 1.097 150 I CA 1.888 63.419 61.300 0.384 0.000 1.363 150 I CB -0.639 37.540 38.000 0.299 0.000 1.051 150 I HN 0.306 nan 8.210 nan 0.000 0.413 151 T N -0.099 114.540 114.554 0.141 0.000 2.867 151 T HA -0.142 4.207 4.350 -0.001 0.000 0.268 151 T C 1.883 176.596 174.700 0.022 0.000 1.057 151 T CA 1.854 63.999 62.100 0.075 0.000 1.136 151 T CB -0.267 68.625 68.868 0.040 0.000 0.874 151 T HN 0.388 nan 8.240 nan 0.000 0.466 152 T N 1.522 116.076 114.554 0.000 0.000 2.777 152 T HA -0.014 4.335 4.350 -0.001 0.000 0.266 152 T C 1.508 176.068 174.700 -0.234 0.000 1.040 152 T CA 0.967 62.968 62.100 -0.166 0.000 1.141 152 T CB -0.410 68.330 68.868 -0.212 0.000 0.868 152 T HN 0.279 nan 8.240 nan 0.000 0.444 153 F N 1.157 121.051 119.950 -0.093 0.000 2.259 153 F HA 0.174 4.701 4.527 -0.001 0.000 0.298 153 F C 2.527 178.191 175.800 -0.227 0.000 1.088 153 F CA 0.372 58.279 58.000 -0.154 0.000 1.358 153 F CB -0.343 38.675 39.000 0.030 0.000 1.040 153 F HN -0.038 nan 8.300 nan 0.000 0.505 154 R N -0.106 120.463 120.500 0.115 0.000 2.073 154 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 154 R C 2.198 178.429 176.300 -0.114 0.000 1.134 154 R CA 2.162 58.305 56.100 0.071 0.000 0.952 154 R CB -0.419 29.945 30.300 0.106 0.000 0.850 154 R HN 0.397 nan 8.270 nan 0.000 0.433 155 T N -4.524 109.935 114.554 -0.158 0.000 3.040 155 T HA 0.177 4.526 4.350 -0.001 0.000 0.252 155 T C 1.310 175.822 174.700 -0.314 0.000 1.064 155 T CA 0.579 62.564 62.100 -0.191 0.000 1.110 155 T CB 0.616 69.419 68.868 -0.108 0.000 0.921 155 T HN 0.396 nan 8.240 nan 0.000 0.480 156 G N 1.750 110.304 108.800 -0.409 0.000 2.147 156 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.244 156 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.244 156 G C 0.224 174.885 174.900 -0.398 0.000 1.005 156 G CA 0.748 45.575 45.100 -0.456 0.000 0.713 156 G HN 1.261 nan 8.290 nan 0.000 0.515 157 T N -4.615 109.728 114.554 -0.351 0.000 2.888 157 T HA 0.587 4.936 4.350 -0.001 0.000 0.288 157 T C 0.338 174.847 174.700 -0.318 0.000 1.063 157 T CA -0.497 61.423 62.100 -0.300 0.000 1.010 157 T CB 1.313 70.119 68.868 -0.104 0.000 1.214 157 T HN 0.314 nan 8.240 nan 0.000 0.533 158 W N 0.403 121.702 121.300 -0.001 0.000 3.400 158 W HA 0.249 4.909 4.660 -0.001 0.000 0.347 158 W C 0.914 177.492 176.519 0.099 0.000 1.218 158 W CA -0.571 56.812 57.345 0.063 0.000 1.837 158 W CB 0.005 29.486 29.460 0.034 0.000 1.067 158 W HN 0.722 nan 8.180 nan 0.000 0.701 159 D N 0.926 121.445 120.400 0.199 0.000 2.158 159 D HA -0.237 4.402 4.640 -0.001 0.000 0.197 159 D C 2.207 178.573 176.300 0.110 0.000 0.995 159 D CA 1.807 55.888 54.000 0.134 0.000 0.846 159 D CB -0.613 40.224 40.800 0.063 0.000 0.941 159 D HN 0.229 nan 8.370 nan 0.000 0.456 160 A N -0.216 122.662 122.820 0.097 0.000 2.070 160 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 160 A C 1.401 178.862 177.584 -0.206 0.000 1.159 160 A CA 0.862 52.859 52.037 -0.067 0.000 0.656 160 A CB -0.664 18.257 19.000 -0.131 0.000 0.800 160 A HN 0.274 nan 8.150 nan 0.000 0.453 161 Y N -0.088 120.284 120.300 0.119 0.000 2.457 161 Y HA 0.227 4.776 4.550 -0.002 0.000 0.263 161 Y C 0.824 176.755 175.900 0.052 0.000 1.164 161 Y CA 0.112 58.271 58.100 0.098 0.000 1.274 161 Y CB 0.153 38.700 38.460 0.145 0.000 1.097 161 Y HN 0.203 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.478 120.400 0.129 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.334 56.287 0.078 0.000 0.838 162 K CB 0.000 32.550 32.500 0.084 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543