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 2b6z_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 0.000 175.746 176.300 -0.924 0.000 1.140 1 M CA 0.000 54.777 55.300 -0.871 0.000 0.988 1 M CB 0.000 31.737 32.600 -1.439 0.000 1.302 2 N N 1.500 119.726 118.700 -0.790 0.000 3.106 2 N HA 0.456 5.195 4.740 -0.001 0.000 0.253 2 N C -0.171 175.163 175.510 -0.294 0.000 1.506 2 N CA -0.656 52.155 53.050 -0.398 0.000 0.876 2 N CB 0.283 38.712 38.487 -0.097 0.000 1.452 2 N HN 0.613 nan 8.380 nan 0.000 0.542 3 I N -0.286 120.228 120.570 -0.093 0.000 2.248 3 I HA -0.050 4.119 4.170 -0.001 0.000 0.248 3 I C 1.104 177.061 176.117 -0.267 0.000 1.107 3 I CA 1.458 62.651 61.300 -0.179 0.000 1.373 3 I CB -0.570 37.283 38.000 -0.245 0.000 1.055 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.984 120.858 119.950 -0.126 0.000 2.102 4 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 4 F C 2.513 178.355 175.800 0.070 0.000 1.105 4 F CA 1.886 59.861 58.000 -0.042 0.000 1.239 4 F CB -0.757 38.179 39.000 -0.107 0.000 0.991 4 F HN 0.134 nan 8.300 nan 0.000 0.474 5 E N -0.273 119.982 120.200 0.092 0.000 2.106 5 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 5 E C 2.214 178.747 176.600 -0.111 0.000 0.984 5 E CA 1.149 57.531 56.400 -0.029 0.000 0.806 5 E CB -0.276 29.338 29.700 -0.144 0.000 0.750 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.803 120.254 119.600 -0.248 0.000 2.059 6 M HA -0.194 4.285 4.480 -0.001 0.000 0.259 6 M C 2.184 178.399 176.300 -0.143 0.000 1.072 6 M CA 1.571 56.646 55.300 -0.375 0.000 1.117 6 M CB -0.054 32.283 32.600 -0.438 0.000 1.320 6 M HN 0.126 nan 8.290 nan 0.000 0.408 7 L N -0.233 120.927 121.223 -0.105 0.000 2.131 7 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 7 L C 2.611 179.429 176.870 -0.087 0.000 1.092 7 L CA 1.158 55.933 54.840 -0.108 0.000 0.759 7 L CB -0.611 41.312 42.059 -0.225 0.000 0.903 7 L HN 0.360 nan 8.230 nan 0.000 0.435 8 R N 0.776 121.257 120.500 -0.031 0.000 2.092 8 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 8 R C 1.991 178.264 176.300 -0.045 0.000 1.119 8 R CA 1.484 57.519 56.100 -0.108 0.000 0.970 8 R CB -0.447 29.834 30.300 -0.032 0.000 0.864 8 R HN 0.259 nan 8.270 nan 0.000 0.440 9 I N 0.576 121.156 120.570 0.016 0.000 2.202 9 I HA -0.233 3.936 4.170 -0.001 0.000 0.242 9 I C 1.465 177.633 176.117 0.084 0.000 1.091 9 I CA 1.580 62.923 61.300 0.071 0.000 1.368 9 I CB -0.297 37.808 38.000 0.175 0.000 1.058 9 I HN 0.177 nan 8.210 nan 0.000 0.410 10 D N 0.390 120.863 120.400 0.122 0.000 2.178 10 D HA -0.135 4.504 4.640 -0.001 0.000 0.202 10 D C 2.033 178.380 176.300 0.077 0.000 0.974 10 D CA 1.102 55.175 54.000 0.122 0.000 0.841 10 D CB -0.047 40.855 40.800 0.169 0.000 0.953 10 D HN 0.378 nan 8.370 nan 0.000 0.478 11 E N -0.191 120.030 120.200 0.036 0.000 2.389 11 E HA 0.233 4.582 4.350 -0.001 0.000 0.199 11 E C 1.320 177.929 176.600 0.015 0.000 0.978 11 E CA 0.434 56.868 56.400 0.056 0.000 0.912 11 E CB 0.952 30.685 29.700 0.055 0.000 0.907 11 E HN 0.173 nan 8.360 nan 0.000 0.494 12 G N 1.771 110.548 108.800 -0.038 0.000 2.796 12 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.226 12 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.226 12 G C -0.867 173.978 174.900 -0.091 0.000 1.381 12 G CA -0.085 44.973 45.100 -0.069 0.000 0.867 12 G HN 0.185 nan 8.290 nan 0.000 0.552 13 L N -0.218 120.948 121.223 -0.095 0.000 2.409 13 L HA 0.887 5.226 4.340 -0.001 0.000 0.272 13 L C -0.068 176.752 176.870 -0.082 0.000 0.980 13 L CA -0.676 54.120 54.840 -0.074 0.000 0.826 13 L CB 1.736 43.754 42.059 -0.068 0.000 1.268 13 L HN 0.800 nan 8.230 nan 0.000 0.407 14 R N 5.380 125.854 120.500 -0.043 0.000 2.575 14 R HA 0.488 4.827 4.340 -0.001 0.000 0.293 14 R C -0.069 176.279 176.300 0.081 0.000 0.983 14 R CA -0.725 55.349 56.100 -0.044 0.000 0.887 14 R CB 1.903 32.046 30.300 -0.261 0.000 1.184 14 R HN 0.714 nan 8.270 nan 0.000 0.445 15 L N 1.372 122.627 121.223 0.054 0.000 2.592 15 L HA 0.193 4.532 4.340 -0.001 0.000 0.227 15 L C 0.243 177.163 176.870 0.083 0.000 1.127 15 L CA 0.343 55.221 54.840 0.064 0.000 0.884 15 L CB -0.139 41.941 42.059 0.034 0.000 1.065 15 L HN 0.338 nan 8.230 nan 0.000 0.457 16 K N 0.632 121.104 120.400 0.120 0.000 2.422 16 K HA 0.438 4.758 4.320 -0.001 0.000 0.251 16 K C -0.492 176.233 176.600 0.208 0.000 0.933 16 K CA -0.560 55.800 56.287 0.122 0.000 0.798 16 K CB 1.534 34.089 32.500 0.090 0.000 1.238 16 K HN -0.123 nan 8.250 nan 0.000 0.428 17 I N 5.093 125.756 120.570 0.155 0.000 2.919 17 I HA -0.039 4.130 4.170 -0.001 0.000 0.303 17 I C -0.150 176.140 176.117 0.289 0.000 1.221 17 I CA 0.761 62.159 61.300 0.163 0.000 1.444 17 I CB -0.094 37.935 38.000 0.047 0.000 1.331 17 I HN 0.657 nan 8.210 nan 0.000 0.572 18 Y N 4.027 124.439 120.300 0.186 0.000 2.655 18 Y HA 0.618 5.167 4.550 -0.001 0.000 0.336 18 Y C -1.347 174.653 175.900 0.168 0.000 1.154 18 Y CA -1.620 56.576 58.100 0.160 0.000 1.055 18 Y CB 0.927 39.442 38.460 0.092 0.000 1.295 18 Y HN 0.255 nan 8.280 nan 0.000 0.465 19 K N 2.300 122.793 120.400 0.155 0.000 2.159 19 K HA 0.237 4.556 4.320 -0.001 0.000 0.266 19 K C -0.898 175.730 176.600 0.047 0.000 0.975 19 K CA -0.787 55.468 56.287 -0.053 0.000 0.865 19 K CB 1.330 33.764 32.500 -0.110 0.000 1.087 19 K HN 0.862 nan 8.250 nan 0.000 0.446 20 D N 0.532 120.894 120.400 -0.063 0.000 2.425 20 D HA -0.060 4.579 4.640 -0.001 0.000 0.274 20 D C 1.167 177.481 176.300 0.024 0.000 1.242 20 D CA -0.214 53.822 54.000 0.061 0.000 1.060 20 D CB -0.075 40.748 40.800 0.038 0.000 1.112 20 D HN 0.549 nan 8.370 nan 0.000 0.561 21 T N -3.016 111.563 114.554 0.041 0.000 2.929 21 T HA -0.128 4.221 4.350 -0.001 0.000 0.271 21 T C 1.091 175.740 174.700 -0.084 0.000 1.085 21 T CA 0.891 62.991 62.100 0.000 0.000 1.125 21 T CB -0.243 68.641 68.868 0.027 0.000 0.874 21 T HN 0.365 nan 8.240 nan 0.000 0.494 22 E N 0.982 121.079 120.200 -0.172 0.000 2.478 22 E HA 0.230 4.579 4.350 -0.001 0.000 0.194 22 E C 1.661 177.920 176.600 -0.569 0.000 1.045 22 E CA 0.588 56.755 56.400 -0.389 0.000 0.868 22 E CB -0.034 29.308 29.700 -0.596 0.000 0.885 22 E HN 0.758 nan 8.360 nan 0.000 0.505 23 G N 1.106 109.672 108.800 -0.391 0.000 2.141 23 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 23 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 23 G C -0.345 174.327 174.900 -0.380 0.000 0.982 23 G CA -0.067 44.821 45.100 -0.354 0.000 0.662 23 G HN 0.125 nan 8.290 nan 0.000 0.527 24 Y N -0.185 119.998 120.300 -0.194 0.000 2.323 24 Y HA 0.625 5.174 4.550 -0.001 0.000 0.331 24 Y C 0.746 176.492 175.900 -0.256 0.000 1.092 24 Y CA -2.162 55.803 58.100 -0.225 0.000 1.150 24 Y CB 0.464 38.853 38.460 -0.118 0.000 1.200 24 Y HN 0.165 nan 8.280 nan 0.000 0.472 25 Y N 1.577 121.922 120.300 0.075 0.000 2.632 25 Y HA 0.227 4.776 4.550 -0.001 0.000 0.329 25 Y C 0.663 176.483 175.900 -0.134 0.000 1.174 25 Y CA 0.304 58.373 58.100 -0.050 0.000 1.469 25 Y CB 0.041 38.489 38.460 -0.019 0.000 1.242 25 Y HN 0.488 nan 8.280 nan 0.000 0.540 26 T N 4.768 119.237 114.554 -0.141 0.000 2.883 26 T HA 0.694 5.044 4.350 -0.001 0.000 0.301 26 T C -1.176 173.326 174.700 -0.330 0.000 1.158 26 T CA -0.697 61.204 62.100 -0.332 0.000 1.007 26 T CB 2.023 70.520 68.868 -0.619 0.000 1.186 26 T HN 0.515 nan 8.240 nan 0.000 0.499 27 I N -0.054 120.495 120.570 -0.036 0.000 3.102 27 I HA 0.628 4.797 4.170 -0.001 0.000 0.310 27 I C 0.603 176.892 176.117 0.287 0.000 1.246 27 I CA 0.325 61.734 61.300 0.182 0.000 0.979 27 I CB 1.705 39.796 38.000 0.151 0.000 1.267 27 I HN 0.916 nan 8.210 nan 0.000 0.451 28 G N 4.315 113.285 108.800 0.283 0.000 2.514 28 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.265 28 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.265 28 G C -0.158 174.837 174.900 0.158 0.000 1.150 28 G CA 0.254 45.461 45.100 0.179 0.000 0.959 28 G HN 0.714 nan 8.290 nan 0.000 0.556 29 I N 2.743 123.366 120.570 0.087 0.000 2.448 29 I HA 0.480 4.649 4.170 -0.001 0.000 0.284 29 I C 1.393 177.626 176.117 0.193 0.000 1.135 29 I CA 0.798 62.062 61.300 -0.060 0.000 1.207 29 I CB 0.271 37.895 38.000 -0.626 0.000 1.548 29 I HN 1.841 nan 8.210 nan 0.000 0.543 30 G N 2.637 111.617 108.800 0.300 0.000 2.198 30 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.260 30 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.260 30 G C 0.203 175.262 174.900 0.264 0.000 1.025 30 G CA 0.037 45.354 45.100 0.361 0.000 0.769 30 G HN 0.734 nan 8.290 nan 0.000 0.507 31 H N -0.245 118.917 119.070 0.153 0.000 3.004 31 H HA 0.493 5.048 4.556 -0.001 0.000 0.267 31 H C 0.740 176.065 175.328 -0.004 0.000 1.165 31 H CA -0.758 55.325 56.048 0.059 0.000 1.450 31 H CB 0.269 30.085 29.762 0.090 0.000 1.488 31 H HN 0.357 nan 8.280 nan 0.000 0.478 32 L N 5.661 126.641 121.223 -0.405 0.000 2.513 32 L HA 0.040 4.379 4.340 -0.001 0.000 0.272 32 L C -0.102 176.573 176.870 -0.325 0.000 1.187 32 L CA 0.550 55.217 54.840 -0.289 0.000 0.895 32 L CB 0.208 42.123 42.059 -0.241 0.000 1.147 32 L HN 0.863 nan 8.230 nan 0.000 0.483 33 L N 3.140 124.296 121.223 -0.111 0.000 2.286 33 L HA 0.252 4.591 4.340 -0.001 0.000 0.203 33 L C 0.700 177.546 176.870 -0.039 0.000 1.068 33 L CA 0.694 55.520 54.840 -0.024 0.000 0.811 33 L CB 0.087 42.180 42.059 0.058 0.000 0.989 33 L HN 0.805 nan 8.230 nan 0.000 0.467 34 T N -1.731 112.801 114.554 -0.037 0.000 3.003 34 T HA 0.161 4.511 4.350 -0.001 0.000 0.354 34 T C -0.405 174.222 174.700 -0.122 0.000 1.651 34 T CA -0.656 61.408 62.100 -0.059 0.000 1.103 34 T CB 1.276 70.152 68.868 0.013 0.000 1.450 34 T HN 0.004 nan 8.240 nan 0.000 0.484 35 K N 1.245 121.488 120.400 -0.261 0.000 2.426 35 K HA 0.159 4.478 4.320 -0.001 0.000 0.193 35 K C 1.053 177.601 176.600 -0.086 0.000 1.028 35 K CA -0.014 55.992 56.287 -0.469 0.000 1.047 35 K CB 0.270 32.351 32.500 -0.697 0.000 0.821 35 K HN 0.504 nan 8.250 nan 0.000 0.513 36 S N 2.176 117.875 115.700 -0.002 0.000 2.562 36 S HA 0.097 4.566 4.470 -0.001 0.000 0.281 36 S C -1.906 172.791 174.600 0.162 0.000 1.333 36 S CA -1.229 57.013 58.200 0.069 0.000 1.052 36 S CB 0.889 64.119 63.200 0.051 0.000 0.884 36 S HN -0.105 nan 8.310 nan 0.000 0.506 37 P HA 0.083 nan 4.420 nan 0.000 0.239 37 P C -0.002 177.470 177.300 0.286 0.000 1.184 37 P CA 0.300 63.501 63.100 0.167 0.000 0.760 37 P CB 0.075 31.834 31.700 0.098 0.000 0.884 38 S N 0.044 115.881 115.700 0.228 0.000 2.475 38 S HA 0.203 4.673 4.470 -0.001 0.000 0.281 38 S C 0.914 175.549 174.600 0.059 0.000 1.198 38 S CA -0.701 57.585 58.200 0.143 0.000 1.063 38 S CB 0.230 63.468 63.200 0.062 0.000 0.972 38 S HN -0.104 nan 8.310 nan 0.000 0.486 39 L N 5.863 127.045 121.223 -0.068 0.000 2.179 39 L HA 0.161 4.500 4.340 -0.001 0.000 0.208 39 L C 1.817 178.525 176.870 -0.271 0.000 1.096 39 L CA 1.607 56.187 54.840 -0.433 0.000 0.779 39 L CB -0.732 41.144 42.059 -0.305 0.000 0.922 39 L HN 0.649 nan 8.230 nan 0.000 0.443 40 N N 0.465 119.092 118.700 -0.121 0.000 2.142 40 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 40 N C 1.882 177.349 175.510 -0.071 0.000 1.023 40 N CA 1.523 54.525 53.050 -0.080 0.000 0.852 40 N CB -0.398 38.066 38.487 -0.039 0.000 0.998 40 N HN 0.489 nan 8.380 nan 0.000 0.424 41 A N 0.929 123.719 122.820 -0.050 0.000 1.986 41 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 41 A C 2.330 179.885 177.584 -0.049 0.000 1.171 41 A CA 2.086 54.105 52.037 -0.030 0.000 0.640 41 A CB -0.681 18.322 19.000 0.005 0.000 0.811 41 A HN 0.353 nan 8.150 nan 0.000 0.451 42 A N -0.577 122.173 122.820 -0.117 0.000 1.872 42 A HA -0.060 4.259 4.320 -0.001 0.000 0.214 42 A C 2.090 179.611 177.584 -0.105 0.000 1.187 42 A CA 1.600 53.558 52.037 -0.132 0.000 0.614 42 A CB -0.380 18.404 19.000 -0.359 0.000 0.826 42 A HN 0.497 nan 8.150 nan 0.000 0.442 43 K N -0.167 120.153 120.400 -0.133 0.000 2.103 43 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 43 K C 2.394 178.968 176.600 -0.044 0.000 1.048 43 K CA 1.540 57.778 56.287 -0.081 0.000 0.930 43 K CB -0.147 32.302 32.500 -0.084 0.000 0.716 43 K HN 0.505 nan 8.250 nan 0.000 0.444 44 S N 0.605 116.281 115.700 -0.041 0.000 2.414 44 S HA -0.085 4.384 4.470 -0.001 0.000 0.227 44 S C 1.696 176.290 174.600 -0.011 0.000 1.022 44 S CA 0.793 58.980 58.200 -0.023 0.000 0.958 44 S CB -0.013 63.175 63.200 -0.020 0.000 0.797 44 S HN 0.173 nan 8.310 nan 0.000 0.493 45 E N 1.036 121.231 120.200 -0.008 0.000 2.106 45 E HA -0.069 4.280 4.350 -0.001 0.000 0.192 45 E C 2.015 178.631 176.600 0.026 0.000 0.984 45 E CA 0.712 57.120 56.400 0.013 0.000 0.806 45 E CB -0.563 29.149 29.700 0.020 0.000 0.750 45 E HN 0.464 nan 8.360 nan 0.000 0.458 46 L N 1.930 123.162 121.223 0.016 0.000 2.017 46 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 46 L C 1.554 178.426 176.870 0.003 0.000 1.073 46 L CA 1.887 56.738 54.840 0.017 0.000 0.745 46 L CB -0.526 41.538 42.059 0.008 0.000 0.894 46 L HN -0.081 nan 8.230 nan 0.000 0.432 47 D N -0.364 120.034 120.400 -0.003 0.000 2.123 47 D HA -0.249 4.390 4.640 -0.001 0.000 0.196 47 D C 2.135 178.434 176.300 -0.003 0.000 0.992 47 D CA 1.534 55.531 54.000 -0.005 0.000 0.833 47 D CB -0.115 40.681 40.800 -0.007 0.000 0.954 47 D HN 0.399 nan 8.370 nan 0.000 0.455 48 K N 0.569 120.970 120.400 0.001 0.000 2.097 48 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 48 K C 1.934 178.537 176.600 0.005 0.000 1.050 48 K CA 1.227 57.516 56.287 0.004 0.000 0.938 48 K CB -0.005 32.499 32.500 0.007 0.000 0.718 48 K HN 0.033 nan 8.250 nan 0.000 0.442 49 A N 0.855 123.679 122.820 0.007 0.000 1.968 49 A HA -0.043 4.276 4.320 -0.001 0.000 0.217 49 A C 1.886 179.453 177.584 -0.028 0.000 1.169 49 A CA 1.008 53.041 52.037 -0.007 0.000 0.638 49 A CB -0.174 18.817 19.000 -0.015 0.000 0.812 49 A HN 0.309 nan 8.150 nan 0.000 0.446 50 I N -1.786 118.770 120.570 -0.022 0.000 3.708 50 I HA 0.154 4.323 4.170 -0.001 0.000 0.302 50 I C 1.633 177.743 176.117 -0.011 0.000 1.255 50 I CA 1.299 62.587 61.300 -0.021 0.000 1.362 50 I CB -1.046 36.943 38.000 -0.018 0.000 1.100 50 I HN 0.491 nan 8.210 nan 0.000 0.434 51 G N 3.218 112.013 108.800 -0.007 0.000 2.171 51 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.238 51 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.238 51 G C 0.294 175.192 174.900 -0.004 0.000 1.039 51 G CA 0.568 45.665 45.100 -0.005 0.000 0.759 51 G HN 0.611 nan 8.290 nan 0.000 0.501 52 R N -2.613 117.884 120.500 -0.004 0.000 2.826 52 R HA 0.522 4.861 4.340 -0.001 0.000 0.269 52 R C -1.130 175.168 176.300 -0.004 0.000 1.031 52 R CA -1.034 55.064 56.100 -0.004 0.000 0.900 52 R CB 0.065 30.363 30.300 -0.003 0.000 1.318 52 R HN -0.003 nan 8.270 nan 0.000 0.447 53 N N 0.510 119.208 118.700 -0.004 0.000 2.439 53 N HA 0.109 4.848 4.740 -0.001 0.000 0.243 53 N C 0.275 175.783 175.510 -0.004 0.000 1.088 53 N CA 0.210 53.257 53.050 -0.005 0.000 0.940 53 N CB 1.505 39.989 38.487 -0.004 0.000 1.180 53 N HN 0.673 nan 8.380 nan 0.000 0.505 54 T N -0.583 113.968 114.554 -0.005 0.000 3.009 54 T HA 0.020 4.369 4.350 -0.001 0.000 0.258 54 T C 0.946 175.644 174.700 -0.002 0.000 1.063 54 T CA 0.002 62.101 62.100 -0.002 0.000 1.139 54 T CB -0.128 68.740 68.868 -0.000 0.000 0.890 54 T HN 0.443 nan 8.240 nan 0.000 0.471 55 N N 1.321 120.017 118.700 -0.007 0.000 2.708 55 N HA -0.181 4.558 4.740 -0.001 0.000 0.249 55 N C 0.986 176.492 175.510 -0.007 0.000 1.097 55 N CA 1.407 54.452 53.050 -0.009 0.000 0.710 55 N CB -1.559 36.925 38.487 -0.005 0.000 1.032 55 N HN 1.106 nan 8.380 nan 0.000 0.551 56 G N -3.314 105.482 108.800 -0.008 0.000 2.179 56 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 56 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 56 G C -0.052 174.861 174.900 0.021 0.000 0.977 56 G CA 0.391 45.490 45.100 -0.002 0.000 0.641 56 G HN 0.768 nan 8.290 nan 0.000 0.533 57 V N 1.974 121.900 119.914 0.019 0.000 2.604 57 V HA 0.804 4.923 4.120 -0.001 0.000 0.305 57 V C 0.488 176.596 176.094 0.023 0.000 1.043 57 V CA -0.382 61.934 62.300 0.027 0.000 0.888 57 V CB 1.838 33.673 31.823 0.021 0.000 0.995 57 V HN 0.755 nan 8.190 nan 0.000 0.429 58 I N 0.907 121.495 120.570 0.030 0.000 3.042 58 I HA 0.866 5.035 4.170 -0.001 0.000 0.310 58 I C 0.235 176.366 176.117 0.023 0.000 1.117 58 I CA -0.570 60.745 61.300 0.024 0.000 1.003 58 I CB 2.570 40.585 38.000 0.026 0.000 1.228 58 I HN 0.663 nan 8.210 nan 0.000 0.443 59 T N -0.401 114.163 114.554 0.018 0.000 2.824 59 T HA 0.303 4.652 4.350 -0.001 0.000 0.277 59 T C 0.804 175.517 174.700 0.021 0.000 0.975 59 T CA -0.345 61.764 62.100 0.016 0.000 0.966 59 T CB 1.677 70.552 68.868 0.012 0.000 1.054 59 T HN 0.905 nan 8.240 nan 0.000 0.533 60 K N 0.136 120.547 120.400 0.018 0.000 2.002 60 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 60 K C 1.705 178.322 176.600 0.029 0.000 1.048 60 K CA 1.946 58.245 56.287 0.020 0.000 0.930 60 K CB -0.393 32.115 32.500 0.013 0.000 0.714 60 K HN 0.625 nan 8.250 nan 0.000 0.438 61 D N 0.791 121.204 120.400 0.022 0.000 2.116 61 D HA -0.191 4.448 4.640 -0.001 0.000 0.193 61 D C 1.768 178.087 176.300 0.031 0.000 0.998 61 D CA 1.492 55.506 54.000 0.024 0.000 0.836 61 D CB -0.183 40.624 40.800 0.013 0.000 0.951 61 D HN 0.424 nan 8.370 nan 0.000 0.449 62 E N 0.553 120.768 120.200 0.025 0.000 2.106 62 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 62 E C 2.135 178.756 176.600 0.035 0.000 0.984 62 E CA 0.921 57.334 56.400 0.021 0.000 0.806 62 E CB -0.058 29.647 29.700 0.010 0.000 0.750 62 E HN 0.215 nan 8.360 nan 0.000 0.458 63 A N 1.394 124.243 122.820 0.048 0.000 1.902 63 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 63 A C 1.937 179.601 177.584 0.133 0.000 1.181 63 A CA 1.521 53.600 52.037 0.070 0.000 0.623 63 A CB -0.362 18.671 19.000 0.055 0.000 0.818 63 A HN 0.142 nan 8.150 nan 0.000 0.443 64 E N -0.678 119.604 120.200 0.136 0.000 2.150 64 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 64 E C 2.065 178.787 176.600 0.202 0.000 0.985 64 E CA 1.075 57.606 56.400 0.218 0.000 0.814 64 E CB -0.049 29.737 29.700 0.144 0.000 0.752 64 E HN 0.622 nan 8.360 nan 0.000 0.466 65 K N 0.767 121.235 120.400 0.114 0.000 2.026 65 K HA -0.136 4.183 4.320 -0.001 0.000 0.208 65 K C 2.070 178.731 176.600 0.101 0.000 1.048 65 K CA 0.888 57.224 56.287 0.082 0.000 0.929 65 K CB -0.025 32.497 32.500 0.037 0.000 0.713 65 K HN 0.102 nan 8.250 nan 0.000 0.439 66 L N 0.307 121.580 121.223 0.083 0.000 2.042 66 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 66 L C 2.490 179.518 176.870 0.264 0.000 1.076 66 L CA 1.089 55.958 54.840 0.047 0.000 0.749 66 L CB -0.579 41.402 42.059 -0.130 0.000 0.893 66 L HN 0.220 nan 8.230 nan 0.000 0.432 67 F N 1.612 121.658 119.950 0.161 0.000 2.069 67 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 67 F C 2.508 178.507 175.800 0.331 0.000 1.113 67 F CA 1.521 59.688 58.000 0.278 0.000 1.214 67 F CB -0.738 38.411 39.000 0.248 0.000 0.978 67 F HN 0.112 nan 8.300 nan 0.000 0.474 68 N N 0.619 119.444 118.700 0.208 0.000 2.060 68 N HA -0.249 4.490 4.740 -0.001 0.000 0.195 68 N C 1.863 177.452 175.510 0.130 0.000 1.028 68 N CA 1.979 55.116 53.050 0.145 0.000 0.861 68 N CB -0.623 37.906 38.487 0.070 0.000 1.029 68 N HN 0.555 nan 8.380 nan 0.000 0.428 69 Q N 0.140 120.018 119.800 0.131 0.000 2.079 69 Q HA -0.098 4.241 4.340 -0.001 0.000 0.200 69 Q C 1.152 177.223 176.000 0.118 0.000 0.974 69 Q CA 1.055 56.920 55.803 0.103 0.000 0.840 69 Q CB 0.022 28.811 28.738 0.084 0.000 0.898 69 Q HN 0.347 nan 8.270 nan 0.000 0.430 70 D N -0.193 120.324 120.400 0.194 0.000 2.149 70 D HA -0.095 4.544 4.640 -0.001 0.000 0.201 70 D C 1.968 178.393 176.300 0.208 0.000 0.972 70 D CA 0.741 54.857 54.000 0.193 0.000 0.835 70 D CB -0.028 40.946 40.800 0.290 0.000 0.966 70 D HN 0.034 nan 8.370 nan 0.000 0.476 71 V N 0.990 121.005 119.914 0.168 0.000 2.307 71 V HA -0.238 3.882 4.120 -0.001 0.000 0.245 71 V C 2.095 178.179 176.094 -0.017 0.000 1.045 71 V CA 1.809 64.096 62.300 -0.022 0.000 1.024 71 V CB -0.466 31.024 31.823 -0.555 0.000 0.651 71 V HN 0.073 nan 8.190 nan 0.000 0.449 72 D N 0.074 120.485 120.400 0.019 0.000 2.104 72 D HA -0.182 4.458 4.640 -0.001 0.000 0.194 72 D C 2.109 178.414 176.300 0.007 0.000 0.994 72 D CA 1.638 55.652 54.000 0.022 0.000 0.830 72 D CB -0.161 40.666 40.800 0.045 0.000 0.959 72 D HN 0.396 nan 8.370 nan 0.000 0.452 73 A N 0.217 123.048 122.820 0.018 0.000 1.930 73 A HA 0.083 4.402 4.320 -0.001 0.000 0.217 73 A C 2.294 179.865 177.584 -0.022 0.000 1.175 73 A CA 1.877 53.913 52.037 -0.003 0.000 0.627 73 A CB -0.929 18.071 19.000 -0.000 0.000 0.815 73 A HN 0.303 nan 8.150 nan 0.000 0.443 74 A N -0.218 122.600 122.820 -0.003 0.000 1.865 74 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 74 A C 2.229 179.780 177.584 -0.056 0.000 1.191 74 A CA 2.016 54.050 52.037 -0.005 0.000 0.623 74 A CB -1.194 17.864 19.000 0.097 0.000 0.826 74 A HN 0.441 nan 8.150 nan 0.000 0.444 75 V N 0.015 119.889 119.914 -0.066 0.000 2.252 75 V HA -0.347 3.772 4.120 -0.001 0.000 0.249 75 V C 2.666 178.663 176.094 -0.163 0.000 1.056 75 V CA 2.543 64.760 62.300 -0.138 0.000 1.022 75 V CB -0.907 30.865 31.823 -0.086 0.000 0.641 75 V HN 0.544 nan 8.190 nan 0.000 0.445 76 R N 0.052 120.497 120.500 -0.093 0.000 2.096 76 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 76 R C 2.476 178.727 176.300 -0.083 0.000 1.127 76 R CA 1.300 57.353 56.100 -0.078 0.000 0.968 76 R CB -0.818 29.457 30.300 -0.042 0.000 0.861 76 R HN 0.617 nan 8.270 nan 0.000 0.440 77 G N 0.934 109.688 108.800 -0.077 0.000 2.432 77 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 77 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 77 G C 1.401 176.244 174.900 -0.095 0.000 1.135 77 G CA 0.549 45.605 45.100 -0.073 0.000 0.767 77 G HN 0.181 nan 8.290 nan 0.000 0.550 78 I N 0.199 120.678 120.570 -0.152 0.000 2.202 78 I HA -0.075 4.094 4.170 -0.001 0.000 0.242 78 I C 2.567 178.572 176.117 -0.186 0.000 1.091 78 I CA 0.699 61.879 61.300 -0.201 0.000 1.368 78 I CB -0.099 37.667 38.000 -0.390 0.000 1.058 78 I HN 0.113 nan 8.210 nan 0.000 0.410 79 L N -0.065 121.034 121.223 -0.207 0.000 2.275 79 L HA -0.119 4.220 4.340 -0.001 0.000 0.215 79 L C 2.294 179.124 176.870 -0.066 0.000 1.119 79 L CA 1.028 55.788 54.840 -0.133 0.000 0.790 79 L CB -0.480 41.507 42.059 -0.119 0.000 0.919 79 L HN 0.159 nan 8.230 nan 0.000 0.443 80 R N -0.471 119.993 120.500 -0.061 0.000 2.317 80 R HA 0.063 4.402 4.340 -0.001 0.000 0.208 80 R C 0.584 176.866 176.300 -0.029 0.000 0.914 80 R CA -0.140 55.938 56.100 -0.037 0.000 1.060 80 R CB 0.020 30.300 30.300 -0.034 0.000 1.015 80 R HN 0.230 nan 8.270 nan 0.000 0.498 81 N N 0.427 119.106 118.700 -0.035 0.000 2.426 81 N HA 0.104 4.843 4.740 -0.001 0.000 0.275 81 N C 0.358 175.863 175.510 -0.008 0.000 1.019 81 N CA 0.065 53.102 53.050 -0.022 0.000 0.941 81 N CB 1.786 40.257 38.487 -0.026 0.000 1.123 81 N HN 0.004 nan 8.380 nan 0.000 0.486 82 A N 4.231 127.049 122.820 -0.002 0.000 1.969 82 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 82 A C 1.803 179.393 177.584 0.011 0.000 1.169 82 A CA 1.372 53.412 52.037 0.005 0.000 0.635 82 A CB -0.010 18.992 19.000 0.003 0.000 0.810 82 A HN 0.670 nan 8.150 nan 0.000 0.445 83 K N -0.359 120.048 120.400 0.011 0.000 2.186 83 K HA 0.236 4.555 4.320 -0.001 0.000 0.202 83 K C 1.631 178.247 176.600 0.028 0.000 1.052 83 K CA 0.690 56.988 56.287 0.018 0.000 0.965 83 K CB -0.215 32.296 32.500 0.018 0.000 0.746 83 K HN 0.478 nan 8.250 nan 0.000 0.457 84 L N 0.165 121.403 121.223 0.024 0.000 2.168 84 L HA 0.053 4.392 4.340 -0.001 0.000 0.203 84 L C 2.333 179.248 176.870 0.074 0.000 1.078 84 L CA 0.692 55.556 54.840 0.041 0.000 0.780 84 L CB -0.294 41.771 42.059 0.010 0.000 0.939 84 L HN 0.099 nan 8.230 nan 0.000 0.451 85 K N 0.901 121.328 120.400 0.045 0.000 2.020 85 K HA -0.181 4.138 4.320 -0.001 0.000 0.212 85 K C -0.546 176.127 176.600 0.122 0.000 1.050 85 K CA 1.774 58.103 56.287 0.070 0.000 0.929 85 K CB -0.823 31.695 32.500 0.029 0.000 0.714 85 K HN 0.120 nan 8.250 nan 0.000 0.443 86 P HA -0.147 nan 4.420 nan 0.000 0.216 86 P C 1.369 178.720 177.300 0.085 0.000 1.150 86 P CA 1.085 64.228 63.100 0.071 0.000 0.837 86 P CB 0.024 31.750 31.700 0.043 0.000 0.786 87 V N -1.458 118.514 119.914 0.097 0.000 2.307 87 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 87 V C 2.371 178.553 176.094 0.146 0.000 1.045 87 V CA 1.662 64.022 62.300 0.100 0.000 1.024 87 V CB -1.519 30.357 31.823 0.089 0.000 0.651 87 V HN 0.013 nan 8.190 nan 0.000 0.449 88 Y N 1.505 121.837 120.300 0.054 0.000 2.128 88 Y HA -0.261 4.287 4.550 -0.003 0.000 0.284 88 Y C 2.392 178.327 175.900 0.059 0.000 1.154 88 Y CA 2.102 60.240 58.100 0.063 0.000 1.149 88 Y CB -0.304 38.184 38.460 0.046 0.000 0.976 88 Y HN 0.289 nan 8.280 nan 0.000 0.505 89 D N -0.820 119.687 120.400 0.178 0.000 2.178 89 D HA -0.165 4.474 4.640 -0.001 0.000 0.201 89 D C 2.386 178.696 176.300 0.017 0.000 0.980 89 D CA 1.561 55.614 54.000 0.087 0.000 0.842 89 D CB -0.424 40.443 40.800 0.111 0.000 0.948 89 D HN 0.485 nan 8.370 nan 0.000 0.472 90 S N -0.545 115.174 115.700 0.033 0.000 2.489 90 S HA -0.011 4.459 4.470 -0.001 0.000 0.228 90 S C 1.012 175.641 174.600 0.048 0.000 0.995 90 S CA -0.051 58.171 58.200 0.037 0.000 0.934 90 S CB -0.182 63.044 63.200 0.044 0.000 0.771 90 S HN 0.094 nan 8.310 nan 0.000 0.522 91 L N 3.074 124.301 121.223 0.006 0.000 2.399 91 L HA 0.365 4.704 4.340 -0.001 0.000 0.266 91 L C 0.622 177.454 176.870 -0.064 0.000 1.114 91 L CA -0.944 53.908 54.840 0.020 0.000 0.804 91 L CB 0.517 42.568 42.059 -0.012 0.000 1.146 91 L HN 0.372 nan 8.230 nan 0.000 0.451 92 D N 1.349 121.720 120.400 -0.047 0.000 2.393 92 D HA 0.066 4.706 4.640 -0.001 0.000 0.246 92 D C 0.767 176.980 176.300 -0.145 0.000 1.275 92 D CA -0.110 53.838 54.000 -0.087 0.000 0.979 92 D CB 1.173 41.918 40.800 -0.091 0.000 1.101 92 D HN 0.558 nan 8.370 nan 0.000 0.505 93 A N 0.298 123.046 122.820 -0.120 0.000 1.898 93 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 93 A C 2.424 179.917 177.584 -0.152 0.000 1.181 93 A CA 1.439 53.414 52.037 -0.102 0.000 0.620 93 A CB -0.915 18.072 19.000 -0.023 0.000 0.819 93 A HN 0.420 nan 8.150 nan 0.000 0.442 94 V N 0.092 119.850 119.914 -0.259 0.000 2.343 94 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 94 V C 2.559 178.324 176.094 -0.547 0.000 1.051 94 V CA 2.176 64.145 62.300 -0.553 0.000 1.036 94 V CB -0.830 30.528 31.823 -0.774 0.000 0.654 94 V HN 0.510 nan 8.190 nan 0.000 0.451 95 R N -0.476 119.785 120.500 -0.398 0.000 2.193 95 R HA 0.023 4.362 4.340 -0.001 0.000 0.213 95 R C 2.489 178.669 176.300 -0.200 0.000 1.055 95 R CA 0.520 56.420 56.100 -0.332 0.000 0.995 95 R CB -0.241 29.951 30.300 -0.180 0.000 0.893 95 R HN 0.458 nan 8.270 nan 0.000 0.459 96 R N 0.651 121.031 120.500 -0.199 0.000 2.105 96 R HA -0.115 4.224 4.340 -0.001 0.000 0.239 96 R C 2.286 178.562 176.300 -0.040 0.000 1.135 96 R CA 1.562 57.546 56.100 -0.194 0.000 0.967 96 R CB -0.320 29.749 30.300 -0.385 0.000 0.861 96 R HN 0.184 nan 8.270 nan 0.000 0.442 97 A N 0.938 123.695 122.820 -0.105 0.000 1.933 97 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 97 A C 2.331 179.828 177.584 -0.144 0.000 1.175 97 A CA 1.700 53.706 52.037 -0.052 0.000 0.628 97 A CB -0.614 18.434 19.000 0.080 0.000 0.814 97 A HN 0.419 nan 8.150 nan 0.000 0.444 98 A N -0.169 122.428 122.820 -0.372 0.000 1.933 98 A HA 0.174 4.493 4.320 -0.001 0.000 0.218 98 A C 2.490 179.879 177.584 -0.325 0.000 1.175 98 A CA 2.002 53.680 52.037 -0.599 0.000 0.628 98 A CB -0.959 17.102 19.000 -1.565 0.000 0.814 98 A HN 1.044 nan 8.150 nan 0.000 0.444 99 A N 0.080 122.875 122.820 -0.041 0.000 1.902 99 A HA -0.083 4.237 4.320 -0.001 0.000 0.217 99 A C 2.095 179.759 177.584 0.133 0.000 1.181 99 A CA 1.520 53.712 52.037 0.258 0.000 0.623 99 A CB -0.618 18.619 19.000 0.397 0.000 0.818 99 A HN 0.515 nan 8.150 nan 0.000 0.443 100 I N -0.131 120.505 120.570 0.110 0.000 2.226 100 I HA -0.257 3.912 4.170 -0.001 0.000 0.245 100 I C 2.509 178.668 176.117 0.069 0.000 1.100 100 I CA 1.326 62.671 61.300 0.075 0.000 1.374 100 I CB -0.543 37.483 38.000 0.044 0.000 1.057 100 I HN 0.409 nan 8.210 nan 0.000 0.413 101 N N 1.546 120.258 118.700 0.021 0.000 2.036 101 N HA -0.214 4.526 4.740 -0.001 0.000 0.195 101 N C 1.978 177.552 175.510 0.106 0.000 1.037 101 N CA 1.907 54.983 53.050 0.042 0.000 0.855 101 N CB -0.140 38.363 38.487 0.025 0.000 1.033 101 N HN 0.277 nan 8.380 nan 0.000 0.423 102 M N 0.013 119.628 119.600 0.026 0.000 2.080 102 M HA -0.155 4.324 4.480 -0.001 0.000 0.260 102 M C 2.287 178.534 176.300 -0.088 0.000 1.068 102 M CA 1.232 56.458 55.300 -0.123 0.000 1.109 102 M CB -0.312 32.108 32.600 -0.301 0.000 1.342 102 M HN -0.036 nan 8.290 nan 0.000 0.405 103 V N -0.075 119.829 119.914 -0.017 0.000 2.295 103 V HA -0.270 3.849 4.120 -0.001 0.000 0.246 103 V C 2.137 178.265 176.094 0.057 0.000 1.049 103 V CA 1.906 64.201 62.300 -0.007 0.000 1.024 103 V CB -0.787 31.036 31.823 -0.000 0.000 0.648 103 V HN 0.349 nan 8.190 nan 0.000 0.447 104 F N 0.679 120.613 119.950 -0.026 0.000 2.091 104 F HA -0.313 4.213 4.527 -0.002 0.000 0.299 104 F C 2.619 178.435 175.800 0.026 0.000 1.103 104 F CA 2.552 60.559 58.000 0.011 0.000 1.228 104 F CB -0.258 38.766 39.000 0.040 0.000 0.984 104 F HN 0.145 nan 8.300 nan 0.000 0.477 105 Q N -0.160 119.825 119.800 0.307 0.000 2.083 105 Q HA -0.181 4.159 4.340 -0.001 0.000 0.198 105 Q C 1.898 177.946 176.000 0.080 0.000 0.969 105 Q CA 1.962 57.899 55.803 0.223 0.000 0.838 105 Q CB -0.067 28.822 28.738 0.250 0.000 0.900 105 Q HN 0.648 nan 8.270 nan 0.000 0.436 106 M N -2.756 116.846 119.600 0.003 0.000 2.300 106 M HA 0.408 4.887 4.480 -0.001 0.000 0.313 106 M C 0.319 176.599 176.300 -0.033 0.000 0.988 106 M CA 0.415 55.706 55.300 -0.015 0.000 1.012 106 M CB 1.556 34.121 32.600 -0.059 0.000 1.586 106 M HN 0.095 nan 8.290 nan 0.000 0.562 107 G N 2.742 111.511 108.800 -0.052 0.000 2.733 107 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.686 107 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.686 107 G C 0.036 174.907 174.900 -0.048 0.000 1.373 107 G CA 0.106 45.172 45.100 -0.057 0.000 0.838 107 G HN 0.800 nan 8.290 nan 0.000 0.588 108 E N -0.721 119.453 120.200 -0.044 0.000 2.150 108 E HA -0.089 4.260 4.350 -0.001 0.000 0.193 108 E C 2.139 178.728 176.600 -0.018 0.000 0.985 108 E CA 1.818 58.196 56.400 -0.036 0.000 0.814 108 E CB -0.300 29.377 29.700 -0.038 0.000 0.752 108 E HN 0.505 nan 8.360 nan 0.000 0.466 109 T N 0.745 115.293 114.554 -0.011 0.000 2.708 109 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 109 T C 1.899 176.619 174.700 0.034 0.000 1.037 109 T CA 1.387 63.492 62.100 0.008 0.000 1.146 109 T CB -0.689 68.181 68.868 0.004 0.000 0.865 109 T HN 0.489 nan 8.240 nan 0.000 0.435 110 G N 1.244 110.064 108.800 0.033 0.000 2.459 110 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 110 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 110 G C 1.706 176.683 174.900 0.129 0.000 1.183 110 G CA 1.078 46.227 45.100 0.083 0.000 0.776 110 G HN 0.444 nan 8.290 nan 0.000 0.552 111 V N 1.606 121.511 119.914 -0.014 0.000 2.358 111 V HA -0.083 4.036 4.120 -0.001 0.000 0.246 111 V C 3.306 179.447 176.094 0.077 0.000 1.047 111 V CA 1.831 64.067 62.300 -0.106 0.000 1.035 111 V CB -0.920 30.789 31.823 -0.189 0.000 0.658 111 V HN 0.469 nan 8.190 nan 0.000 0.452 112 A N 0.757 123.612 122.820 0.059 0.000 2.076 112 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 112 A C 2.229 179.873 177.584 0.100 0.000 1.160 112 A CA 1.607 53.683 52.037 0.065 0.000 0.653 112 A CB -0.937 18.083 19.000 0.033 0.000 0.801 112 A HN 0.571 nan 8.150 nan 0.000 0.455 113 G N -2.168 106.721 108.800 0.147 0.000 2.776 113 G HA2 0.114 4.073 3.960 -0.001 0.000 0.209 113 G HA3 0.114 4.073 3.960 -0.001 0.000 0.209 113 G C 0.338 175.298 174.900 0.099 0.000 1.145 113 G CA 0.034 45.203 45.100 0.116 0.000 0.791 113 G HN 0.376 nan 8.290 nan 0.000 0.530 114 F N 1.784 121.716 119.950 -0.029 0.000 2.980 114 F HA 0.240 4.766 4.527 -0.003 0.000 0.299 114 F C 1.994 177.774 175.800 -0.033 0.000 1.211 114 F CA -0.561 57.421 58.000 -0.030 0.000 1.328 114 F CB -0.294 38.673 39.000 -0.055 0.000 1.154 114 F HN -0.061 nan 8.300 nan 0.000 0.528 115 T N -0.572 114.024 114.554 0.070 0.000 2.624 115 T HA -0.273 4.076 4.350 -0.001 0.000 0.268 115 T C 2.021 176.731 174.700 0.016 0.000 1.041 115 T CA 1.938 64.057 62.100 0.032 0.000 1.159 115 T CB -0.085 68.786 68.868 0.004 0.000 0.863 115 T HN 0.344 nan 8.240 nan 0.000 0.434 116 N N 0.838 119.538 118.700 0.000 0.000 2.142 116 N HA -0.006 4.733 4.740 -0.001 0.000 0.186 116 N C 2.243 177.753 175.510 -0.000 0.000 1.023 116 N CA 0.988 54.033 53.050 -0.009 0.000 0.852 116 N CB -0.490 37.983 38.487 -0.022 0.000 0.998 116 N HN 0.293 nan 8.380 nan 0.000 0.424 117 S N 1.605 117.325 115.700 0.034 0.000 2.356 117 S HA 0.010 4.479 4.470 -0.001 0.000 0.223 117 S C 2.199 176.785 174.600 -0.023 0.000 1.032 117 S CA 0.665 58.884 58.200 0.033 0.000 1.005 117 S CB -0.304 62.978 63.200 0.136 0.000 0.867 117 S HN 0.229 nan 8.310 nan 0.000 0.449 118 L N 1.077 122.302 121.223 0.003 0.000 2.012 118 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 118 L C 2.788 179.639 176.870 -0.031 0.000 1.073 118 L CA 1.509 56.337 54.840 -0.020 0.000 0.748 118 L CB -0.535 41.533 42.059 0.015 0.000 0.891 118 L HN 0.265 nan 8.230 nan 0.000 0.431 119 R N 0.240 120.725 120.500 -0.026 0.000 2.091 119 R HA -0.183 4.156 4.340 -0.001 0.000 0.238 119 R C 2.288 178.546 176.300 -0.070 0.000 1.136 119 R CA 1.673 57.750 56.100 -0.040 0.000 0.959 119 R CB -0.151 30.129 30.300 -0.032 0.000 0.856 119 R HN 0.325 nan 8.270 nan 0.000 0.437 120 M N 0.220 119.775 119.600 -0.075 0.000 2.254 120 M HA -0.114 4.365 4.480 -0.001 0.000 0.265 120 M C 2.155 178.354 176.300 -0.168 0.000 1.066 120 M CA 1.249 56.481 55.300 -0.113 0.000 1.123 120 M CB -0.032 32.520 32.600 -0.081 0.000 1.388 120 M HN 0.164 nan 8.290 nan 0.000 0.425 121 L N -0.408 120.743 121.223 -0.120 0.000 2.093 121 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 121 L C 2.631 179.429 176.870 -0.121 0.000 1.085 121 L CA 1.312 56.104 54.840 -0.081 0.000 0.755 121 L CB -0.614 41.404 42.059 -0.069 0.000 0.904 121 L HN 0.385 nan 8.230 nan 0.000 0.435 122 Q N -0.141 119.605 119.800 -0.090 0.000 2.124 122 Q HA -0.236 4.103 4.340 -0.001 0.000 0.202 122 Q C 1.971 177.884 176.000 -0.145 0.000 0.977 122 Q CA 1.412 57.170 55.803 -0.074 0.000 0.850 122 Q CB 0.110 28.824 28.738 -0.040 0.000 0.901 122 Q HN 0.572 nan 8.270 nan 0.000 0.429 123 Q N -0.244 119.437 119.800 -0.199 0.000 2.444 123 Q HA 0.008 4.347 4.340 -0.001 0.000 0.206 123 Q C -0.391 175.376 176.000 -0.387 0.000 0.948 123 Q CA 0.193 55.862 55.803 -0.225 0.000 0.946 123 Q CB 0.423 29.056 28.738 -0.176 0.000 1.027 123 Q HN 0.173 nan 8.270 nan 0.000 0.513 124 K N 0.180 120.186 120.400 -0.656 0.000 3.192 124 K HA -0.194 4.125 4.320 -0.001 0.000 0.278 124 K C -0.699 175.119 176.600 -1.303 0.000 1.164 124 K CA 0.435 55.871 56.287 -1.417 0.000 0.816 124 K CB -1.365 30.583 32.500 -0.919 0.000 1.256 124 K HN 0.211 nan 8.250 nan 0.000 0.497 125 R N 0.409 120.456 120.500 -0.755 0.000 3.235 125 R HA 0.095 4.434 4.340 -0.001 0.000 0.232 125 R C 0.676 176.827 176.300 -0.250 0.000 1.475 125 R CA -0.227 55.623 56.100 -0.417 0.000 1.405 125 R CB -0.189 29.974 30.300 -0.229 0.000 1.266 125 R HN 0.289 nan 8.270 nan 0.000 0.650 126 W N 0.645 121.943 121.300 -0.002 0.000 2.379 126 W HA -0.126 4.534 4.660 0.000 0.000 0.307 126 W C 1.226 177.756 176.519 0.018 0.000 1.200 126 W CA 0.308 57.660 57.345 0.012 0.000 1.297 126 W CB 0.062 29.539 29.460 0.028 0.000 1.140 126 W HN 0.401 nan 8.180 nan 0.000 0.507 127 D N 0.411 120.942 120.400 0.218 0.000 2.117 127 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 127 D C 1.721 178.070 176.300 0.081 0.000 0.982 127 D CA 1.527 55.606 54.000 0.132 0.000 0.828 127 D CB -0.433 40.422 40.800 0.092 0.000 0.967 127 D HN 0.214 nan 8.370 nan 0.000 0.464 128 E N 0.443 120.669 120.200 0.044 0.000 2.106 128 E HA -0.047 4.303 4.350 -0.001 0.000 0.192 128 E C 2.030 178.646 176.600 0.026 0.000 0.984 128 E CA 1.070 57.480 56.400 0.016 0.000 0.806 128 E CB -0.111 29.578 29.700 -0.017 0.000 0.750 128 E HN 0.231 nan 8.360 nan 0.000 0.458 129 A N 1.336 124.182 122.820 0.043 0.000 1.898 129 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 129 A C 2.397 180.033 177.584 0.087 0.000 1.181 129 A CA 1.581 53.645 52.037 0.045 0.000 0.620 129 A CB -0.815 18.204 19.000 0.031 0.000 0.819 129 A HN 0.291 nan 8.150 nan 0.000 0.442 130 A N -0.481 122.415 122.820 0.126 0.000 1.892 130 A HA -0.092 4.227 4.320 -0.001 0.000 0.218 130 A C 2.268 179.894 177.584 0.070 0.000 1.188 130 A CA 2.041 54.160 52.037 0.136 0.000 0.631 130 A CB -1.076 18.008 19.000 0.140 0.000 0.822 130 A HN 0.407 nan 8.150 nan 0.000 0.447 131 V N 1.026 120.962 119.914 0.037 0.000 2.295 131 V HA -0.260 3.860 4.120 -0.001 0.000 0.246 131 V C 2.541 178.626 176.094 -0.014 0.000 1.049 131 V CA 2.189 64.483 62.300 -0.010 0.000 1.024 131 V CB -0.882 30.936 31.823 -0.008 0.000 0.648 131 V HN 0.753 nan 8.190 nan 0.000 0.447 132 N N 0.104 118.814 118.700 0.017 0.000 2.166 132 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 132 N C 1.878 177.441 175.510 0.088 0.000 1.019 132 N CA 1.384 54.449 53.050 0.025 0.000 0.856 132 N CB -0.088 38.412 38.487 0.021 0.000 0.993 132 N HN 0.433 nan 8.380 nan 0.000 0.426 133 L N 0.807 122.131 121.223 0.168 0.000 2.083 133 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 133 L C 2.520 179.595 176.870 0.341 0.000 1.083 133 L CA 1.217 56.286 54.840 0.383 0.000 0.752 133 L CB -0.418 41.918 42.059 0.461 0.000 0.899 133 L HN 0.159 nan 8.230 nan 0.000 0.433 134 A N -0.364 122.462 122.820 0.010 0.000 2.121 134 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 134 A C 1.282 178.686 177.584 -0.299 0.000 1.154 134 A CA 0.859 52.614 52.037 -0.471 0.000 0.679 134 A CB -0.287 18.249 19.000 -0.774 0.000 0.795 134 A HN 0.283 nan 8.150 nan 0.000 0.458 135 K N 1.727 122.081 120.400 -0.076 0.000 2.307 135 K HA 0.274 4.593 4.320 -0.001 0.000 0.240 135 K C -0.664 175.960 176.600 0.041 0.000 1.214 135 K CA 0.243 56.515 56.287 -0.026 0.000 1.149 135 K CB -0.069 32.410 32.500 -0.036 0.000 1.668 135 K HN 0.477 nan 8.250 nan 0.000 0.314 136 S N -0.904 114.878 115.700 0.137 0.000 2.547 136 S HA 0.265 4.735 4.470 -0.001 0.000 0.270 136 S C 0.527 175.284 174.600 0.260 0.000 1.150 136 S CA -1.168 57.149 58.200 0.196 0.000 0.850 136 S CB 1.952 65.397 63.200 0.408 0.000 1.118 136 S HN 0.500 nan 8.310 nan 0.000 0.461 137 R N 0.061 120.693 120.500 0.221 0.000 2.103 137 R HA -0.156 4.183 4.340 -0.001 0.000 0.242 137 R C 1.877 178.361 176.300 0.305 0.000 1.142 137 R CA 2.329 58.559 56.100 0.216 0.000 0.960 137 R CB -0.540 29.865 30.300 0.174 0.000 0.858 137 R HN 0.809 nan 8.270 nan 0.000 0.439 138 W N 0.690 122.124 121.300 0.224 0.000 2.302 138 W HA -0.332 4.328 4.660 -0.000 0.000 0.320 138 W C 1.941 178.591 176.519 0.219 0.000 1.241 138 W CA 2.099 59.586 57.345 0.237 0.000 1.264 138 W CB -1.047 28.621 29.460 0.347 0.000 1.154 138 W HN 0.246 nan 8.180 nan 0.000 0.483 139 Y N 1.428 121.706 120.300 -0.036 0.000 2.200 139 Y HA -0.217 4.332 4.550 -0.001 0.000 0.290 139 Y C 2.166 177.968 175.900 -0.163 0.000 1.137 139 Y CA 2.694 60.601 58.100 -0.322 0.000 1.163 139 Y CB -0.894 37.478 38.460 -0.146 0.000 0.988 139 Y HN 0.025 nan 8.280 nan 0.000 0.518 140 N N -0.581 118.180 118.700 0.102 0.000 2.270 140 N HA -0.163 4.576 4.740 -0.001 0.000 0.181 140 N C 1.659 177.134 175.510 -0.058 0.000 1.016 140 N CA 1.215 54.280 53.050 0.025 0.000 0.870 140 N CB -0.058 38.494 38.487 0.108 0.000 0.979 140 N HN 0.343 nan 8.380 nan 0.000 0.431 141 Q N -0.369 119.416 119.800 -0.026 0.000 2.096 141 Q HA 0.030 4.369 4.340 -0.001 0.000 0.197 141 Q C 0.589 176.533 176.000 -0.094 0.000 0.964 141 Q CA 1.177 56.961 55.803 -0.031 0.000 0.838 141 Q CB -0.205 28.555 28.738 0.037 0.000 0.906 141 Q HN 0.444 nan 8.270 nan 0.000 0.444 142 T N -1.903 112.548 114.554 -0.173 0.000 3.466 142 T HA 0.297 4.646 4.350 -0.001 0.000 0.297 142 T C -2.288 172.173 174.700 -0.399 0.000 1.640 142 T CA -1.558 60.419 62.100 -0.205 0.000 1.631 142 T CB 1.296 70.108 68.868 -0.092 0.000 0.928 142 T HN -0.083 nan 8.240 nan 0.000 0.688 143 P HA -0.066 nan 4.420 nan 0.000 0.217 143 P C 1.154 178.166 177.300 -0.480 0.000 1.150 143 P CA 0.995 63.657 63.100 -0.729 0.000 0.832 143 P CB 0.227 31.533 31.700 -0.658 0.000 0.787 144 N N -0.077 118.448 118.700 -0.292 0.000 2.084 144 N HA -0.141 4.598 4.740 -0.001 0.000 0.190 144 N C 1.998 177.399 175.510 -0.181 0.000 1.030 144 N CA 1.004 53.935 53.050 -0.199 0.000 0.849 144 N CB -0.880 37.525 38.487 -0.137 0.000 1.012 144 N HN 0.114 nan 8.380 nan 0.000 0.423 145 R N 0.722 121.129 120.500 -0.156 0.000 2.075 145 R HA 0.015 4.354 4.340 -0.001 0.000 0.232 145 R C 1.910 178.157 176.300 -0.089 0.000 1.126 145 R CA 1.278 57.336 56.100 -0.070 0.000 0.963 145 R CB -0.282 30.031 30.300 0.022 0.000 0.858 145 R HN 0.201 nan 8.270 nan 0.000 0.435 146 A N 1.596 124.211 122.820 -0.342 0.000 1.883 146 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 146 A C 2.058 179.530 177.584 -0.186 0.000 1.186 146 A CA 1.744 53.407 52.037 -0.623 0.000 0.624 146 A CB -0.405 17.808 19.000 -1.312 0.000 0.822 146 A HN 0.344 nan 8.150 nan 0.000 0.444 147 K N -0.642 119.676 120.400 -0.136 0.000 2.074 147 K HA -0.186 4.134 4.320 -0.001 0.000 0.209 147 K C 2.307 178.910 176.600 0.005 0.000 1.048 147 K CA 1.663 57.957 56.287 0.013 0.000 0.926 147 K CB -0.246 32.240 32.500 -0.024 0.000 0.713 147 K HN 0.415 nan 8.250 nan 0.000 0.444 148 R N 0.448 120.906 120.500 -0.070 0.000 2.091 148 R HA -0.122 4.217 4.340 -0.001 0.000 0.238 148 R C 2.343 178.682 176.300 0.066 0.000 1.136 148 R CA 1.462 57.476 56.100 -0.143 0.000 0.959 148 R CB -0.460 29.579 30.300 -0.435 0.000 0.856 148 R HN 0.046 nan 8.270 nan 0.000 0.437 149 V N 1.222 121.247 119.914 0.186 0.000 2.379 149 V HA -0.192 3.927 4.120 -0.001 0.000 0.245 149 V C 2.276 178.513 176.094 0.239 0.000 1.044 149 V CA 1.521 63.965 62.300 0.241 0.000 1.036 149 V CB -0.369 31.705 31.823 0.418 0.000 0.664 149 V HN 0.250 nan 8.190 nan 0.000 0.453 150 I N 0.287 121.071 120.570 0.356 0.000 2.208 150 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 150 I C 2.546 178.810 176.117 0.245 0.000 1.097 150 I CA 1.938 63.471 61.300 0.389 0.000 1.363 150 I CB -0.619 37.569 38.000 0.313 0.000 1.051 150 I HN 0.319 nan 8.210 nan 0.000 0.413 151 T N -0.143 114.492 114.554 0.136 0.000 2.788 151 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 151 T C 1.881 176.589 174.700 0.014 0.000 1.044 151 T CA 1.958 64.097 62.100 0.066 0.000 1.139 151 T CB -0.339 68.546 68.868 0.028 0.000 0.867 151 T HN 0.389 nan 8.240 nan 0.000 0.454 152 T N 1.637 116.185 114.554 -0.010 0.000 2.746 152 T HA -0.025 4.325 4.350 -0.001 0.000 0.267 152 T C 1.553 176.117 174.700 -0.227 0.000 1.039 152 T CA 0.953 62.953 62.100 -0.166 0.000 1.142 152 T CB -0.445 68.301 68.868 -0.203 0.000 0.866 152 T HN 0.246 nan 8.240 nan 0.000 0.444 153 F N 1.257 121.148 119.950 -0.099 0.000 2.186 153 F HA 0.118 4.644 4.527 -0.000 0.000 0.299 153 F C 2.562 178.227 175.800 -0.225 0.000 1.090 153 F CA 0.549 58.464 58.000 -0.141 0.000 1.307 153 F CB -0.384 38.642 39.000 0.043 0.000 1.019 153 F HN -0.024 nan 8.300 nan 0.000 0.489 154 R N -0.213 120.353 120.500 0.111 0.000 2.075 154 R HA -0.125 4.214 4.340 -0.001 0.000 0.232 154 R C 2.079 178.297 176.300 -0.137 0.000 1.126 154 R CA 2.011 58.150 56.100 0.065 0.000 0.963 154 R CB -0.295 30.073 30.300 0.113 0.000 0.858 154 R HN 0.409 nan 8.270 nan 0.000 0.435 155 T N -4.783 109.665 114.554 -0.176 0.000 3.023 155 T HA 0.203 4.552 4.350 -0.001 0.000 0.249 155 T C 1.308 175.822 174.700 -0.310 0.000 1.050 155 T CA 0.522 62.505 62.100 -0.196 0.000 1.088 155 T CB 0.712 69.513 68.868 -0.112 0.000 0.946 155 T HN 0.356 nan 8.240 nan 0.000 0.480 156 G N 1.862 110.420 108.800 -0.404 0.000 2.153 156 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.252 156 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.252 156 G C 0.238 174.898 174.900 -0.400 0.000 0.994 156 G CA 0.745 45.578 45.100 -0.444 0.000 0.698 156 G HN 1.234 nan 8.290 nan 0.000 0.521 157 T N -4.363 109.984 114.554 -0.345 0.000 2.926 157 T HA 0.581 4.930 4.350 -0.001 0.000 0.289 157 T C 0.463 174.969 174.700 -0.323 0.000 1.054 157 T CA -0.494 61.432 62.100 -0.291 0.000 1.015 157 T CB 1.403 70.212 68.868 -0.099 0.000 1.167 157 T HN 0.292 nan 8.240 nan 0.000 0.526 158 W N 0.246 121.549 121.300 0.004 0.000 3.400 158 W HA 0.238 4.898 4.660 -0.001 0.000 0.347 158 W C 0.930 177.514 176.519 0.109 0.000 1.218 158 W CA -0.587 56.796 57.345 0.063 0.000 1.837 158 W CB -0.013 29.462 29.460 0.024 0.000 1.067 158 W HN 0.729 nan 8.180 nan 0.000 0.701 159 D N 0.918 121.450 120.400 0.221 0.000 2.158 159 D HA -0.222 4.417 4.640 -0.001 0.000 0.197 159 D C 2.239 178.607 176.300 0.113 0.000 0.995 159 D CA 1.779 55.865 54.000 0.143 0.000 0.846 159 D CB -0.599 40.241 40.800 0.066 0.000 0.941 159 D HN 0.189 nan 8.370 nan 0.000 0.456 160 A N -0.572 122.302 122.820 0.090 0.000 2.125 160 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 160 A C 1.404 178.872 177.584 -0.193 0.000 1.156 160 A CA 0.953 52.945 52.037 -0.075 0.000 0.671 160 A CB -0.581 18.324 19.000 -0.159 0.000 0.794 160 A HN 0.304 nan 8.150 nan 0.000 0.459 161 Y N -0.428 119.938 120.300 0.110 0.000 2.442 161 Y HA 0.212 4.761 4.550 -0.002 0.000 0.250 161 Y C 1.112 177.041 175.900 0.049 0.000 1.113 161 Y CA -0.044 58.108 58.100 0.087 0.000 1.273 161 Y CB 0.390 38.929 38.460 0.132 0.000 1.138 161 Y HN 0.104 nan 8.280 nan 0.000 0.522 162 K N 0.000 120.507 120.400 0.178 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.348 56.287 0.102 0.000 0.838 162 K CB 0.000 32.562 32.500 0.104 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543