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 1l85_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTARTGTWDA 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 0.000 175.785 176.300 -0.858 0.000 1.140 1 M CA 0.000 54.820 55.300 -0.800 0.000 0.988 1 M CB 0.000 31.782 32.600 -1.364 0.000 1.302 2 N N 2.550 120.856 118.700 -0.658 0.000 2.774 2 N HA 0.538 5.277 4.740 -0.001 0.000 0.264 2 N C 0.046 175.405 175.510 -0.252 0.000 1.415 2 N CA -0.814 52.046 53.050 -0.317 0.000 0.815 2 N CB 0.527 38.983 38.487 -0.052 0.000 1.514 2 N HN 0.650 nan 8.380 nan 0.000 0.523 3 I N -0.204 120.354 120.570 -0.020 0.000 2.151 3 I HA -0.132 4.037 4.170 -0.001 0.000 0.243 3 I C 1.245 177.271 176.117 -0.153 0.000 1.080 3 I CA 1.552 62.809 61.300 -0.072 0.000 1.339 3 I CB -0.492 37.446 38.000 -0.104 0.000 1.039 3 I HN 0.615 nan 8.210 nan 0.000 0.409 4 F N 1.057 120.927 119.950 -0.133 0.000 2.069 4 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 4 F C 2.528 178.353 175.800 0.042 0.000 1.113 4 F CA 2.144 60.088 58.000 -0.093 0.000 1.214 4 F CB -0.841 38.074 39.000 -0.141 0.000 0.978 4 F HN 0.140 nan 8.300 nan 0.000 0.474 5 E N -0.276 119.998 120.200 0.123 0.000 2.153 5 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 5 E C 2.183 178.736 176.600 -0.078 0.000 0.988 5 E CA 1.208 57.613 56.400 0.007 0.000 0.811 5 E CB -0.309 29.323 29.700 -0.113 0.000 0.746 5 E HN 0.438 nan 8.360 nan 0.000 0.466 6 M N 0.626 120.097 119.600 -0.214 0.000 2.117 6 M HA -0.170 4.309 4.480 -0.001 0.000 0.262 6 M C 2.027 178.267 176.300 -0.100 0.000 1.065 6 M CA 1.482 56.572 55.300 -0.350 0.000 1.114 6 M CB 0.067 32.411 32.600 -0.426 0.000 1.361 6 M HN 0.151 nan 8.290 nan 0.000 0.408 7 L N -0.410 120.788 121.223 -0.042 0.000 2.072 7 L HA -0.160 4.179 4.340 -0.001 0.000 0.205 7 L C 2.602 179.454 176.870 -0.031 0.000 1.079 7 L CA 1.071 55.887 54.840 -0.039 0.000 0.752 7 L CB -0.550 41.404 42.059 -0.174 0.000 0.906 7 L HN 0.317 nan 8.230 nan 0.000 0.436 8 R N 0.716 121.231 120.500 0.025 0.000 2.159 8 R HA -0.166 4.174 4.340 -0.001 0.000 0.237 8 R C 1.986 178.275 176.300 -0.018 0.000 1.131 8 R CA 1.509 57.562 56.100 -0.079 0.000 0.982 8 R CB -0.398 29.906 30.300 0.007 0.000 0.868 8 R HN 0.303 nan 8.270 nan 0.000 0.453 9 I N 0.224 120.823 120.570 0.050 0.000 2.233 9 I HA -0.205 3.964 4.170 -0.001 0.000 0.243 9 I C 1.504 177.682 176.117 0.101 0.000 1.093 9 I CA 1.387 62.745 61.300 0.097 0.000 1.380 9 I CB -0.251 37.874 38.000 0.208 0.000 1.067 9 I HN 0.185 nan 8.210 nan 0.000 0.413 10 D N 0.457 120.947 120.400 0.150 0.000 2.144 10 D HA -0.141 4.499 4.640 -0.001 0.000 0.200 10 D C 2.062 178.413 176.300 0.085 0.000 0.978 10 D CA 1.135 55.219 54.000 0.139 0.000 0.833 10 D CB -0.015 40.907 40.800 0.204 0.000 0.961 10 D HN 0.326 nan 8.370 nan 0.000 0.470 11 E N -0.262 119.966 120.200 0.047 0.000 2.389 11 E HA 0.247 4.597 4.350 -0.001 0.000 0.199 11 E C 1.333 177.939 176.600 0.011 0.000 0.978 11 E CA 0.500 56.937 56.400 0.061 0.000 0.912 11 E CB 0.838 30.580 29.700 0.070 0.000 0.907 11 E HN 0.186 nan 8.360 nan 0.000 0.494 12 G N 1.658 110.436 108.800 -0.036 0.000 2.782 12 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.228 12 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.228 12 G C -1.017 173.838 174.900 -0.075 0.000 1.372 12 G CA -0.170 44.894 45.100 -0.061 0.000 0.862 12 G HN 0.163 nan 8.290 nan 0.000 0.547 13 L N -0.040 121.140 121.223 -0.071 0.000 2.439 13 L HA 0.857 5.196 4.340 -0.001 0.000 0.270 13 L C -0.103 176.747 176.870 -0.035 0.000 0.972 13 L CA -0.653 54.161 54.840 -0.044 0.000 0.836 13 L CB 1.688 43.722 42.059 -0.042 0.000 1.255 13 L HN 0.767 nan 8.230 nan 0.000 0.404 14 R N 5.733 126.253 120.500 0.034 0.000 2.502 14 R HA 0.453 4.792 4.340 -0.001 0.000 0.300 14 R C 0.001 176.380 176.300 0.132 0.000 0.984 14 R CA -0.679 55.452 56.100 0.051 0.000 0.882 14 R CB 1.859 32.126 30.300 -0.054 0.000 1.180 14 R HN 0.719 nan 8.270 nan 0.000 0.444 15 L N 1.516 122.790 121.223 0.086 0.000 2.591 15 L HA 0.132 4.471 4.340 -0.001 0.000 0.228 15 L C 0.370 177.298 176.870 0.097 0.000 1.133 15 L CA 0.635 55.524 54.840 0.082 0.000 0.880 15 L CB -0.196 41.892 42.059 0.049 0.000 1.033 15 L HN 0.329 nan 8.230 nan 0.000 0.450 16 K N 0.612 121.094 120.400 0.136 0.000 2.427 16 K HA 0.425 4.744 4.320 -0.001 0.000 0.252 16 K C -0.280 176.451 176.600 0.219 0.000 0.931 16 K CA -0.586 55.783 56.287 0.137 0.000 0.793 16 K CB 1.673 34.235 32.500 0.104 0.000 1.211 16 K HN -0.122 nan 8.250 nan 0.000 0.426 17 I N 5.248 125.912 120.570 0.155 0.000 2.948 17 I HA -0.047 4.123 4.170 -0.001 0.000 0.303 17 I C -0.016 176.258 176.117 0.261 0.000 1.224 17 I CA 0.644 62.031 61.300 0.146 0.000 1.442 17 I CB -0.349 37.689 38.000 0.063 0.000 1.328 17 I HN 0.695 nan 8.210 nan 0.000 0.578 18 Y N 3.763 124.174 120.300 0.184 0.000 2.744 18 Y HA 0.627 5.177 4.550 -0.001 0.000 0.330 18 Y C -1.347 174.633 175.900 0.134 0.000 1.263 18 Y CA -1.560 56.628 58.100 0.146 0.000 1.065 18 Y CB 0.995 39.502 38.460 0.078 0.000 1.306 18 Y HN 0.279 nan 8.280 nan 0.000 0.459 19 K N 1.620 122.138 120.400 0.197 0.000 2.164 19 K HA 0.296 4.615 4.320 -0.001 0.000 0.258 19 K C -1.135 175.552 176.600 0.145 0.000 0.951 19 K CA -0.822 55.440 56.287 -0.043 0.000 0.844 19 K CB 1.608 34.012 32.500 -0.160 0.000 1.099 19 K HN 0.848 nan 8.250 nan 0.000 0.435 20 D N 0.165 120.557 120.400 -0.014 0.000 2.447 20 D HA 0.029 4.669 4.640 -0.001 0.000 0.265 20 D C 0.723 177.036 176.300 0.022 0.000 1.250 20 D CA -0.279 53.781 54.000 0.100 0.000 1.046 20 D CB 0.208 41.058 40.800 0.083 0.000 1.095 20 D HN 0.343 nan 8.370 nan 0.000 0.555 21 T N -0.727 113.852 114.554 0.042 0.000 2.759 21 T HA -0.119 4.231 4.350 -0.001 0.000 0.269 21 T C 1.220 175.870 174.700 -0.083 0.000 1.042 21 T CA 1.199 63.297 62.100 -0.004 0.000 1.140 21 T CB -0.178 68.707 68.868 0.029 0.000 0.864 21 T HN 0.427 nan 8.240 nan 0.000 0.455 22 E N 0.018 120.129 120.200 -0.149 0.000 2.481 22 E HA 0.148 4.498 4.350 -0.001 0.000 0.195 22 E C 1.765 178.002 176.600 -0.605 0.000 1.047 22 E CA 0.581 56.787 56.400 -0.324 0.000 0.867 22 E CB 0.146 29.673 29.700 -0.289 0.000 0.858 22 E HN 0.630 nan 8.360 nan 0.000 0.513 23 G N 0.742 109.253 108.800 -0.482 0.000 2.195 23 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.224 23 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.224 23 G C -0.101 174.482 174.900 -0.528 0.000 0.990 23 G CA -0.072 44.743 45.100 -0.474 0.000 0.639 23 G HN 0.171 nan 8.290 nan 0.000 0.514 24 Y N 0.231 120.430 120.300 -0.169 0.000 2.336 24 Y HA 0.576 5.125 4.550 -0.000 0.000 0.331 24 Y C 0.825 176.567 175.900 -0.263 0.000 1.211 24 Y CA -1.373 56.605 58.100 -0.203 0.000 1.346 24 Y CB 0.222 38.620 38.460 -0.103 0.000 1.271 24 Y HN 0.134 nan 8.280 nan 0.000 0.538 25 Y N 1.704 122.043 120.300 0.064 0.000 2.677 25 Y HA 0.159 4.708 4.550 -0.001 0.000 0.335 25 Y C 0.546 176.347 175.900 -0.165 0.000 1.162 25 Y CA 0.096 58.157 58.100 -0.064 0.000 1.483 25 Y CB -0.166 38.279 38.460 -0.025 0.000 1.209 25 Y HN 0.582 nan 8.280 nan 0.000 0.528 26 T N 4.814 119.228 114.554 -0.233 0.000 2.901 26 T HA 0.725 5.074 4.350 -0.001 0.000 0.293 26 T C -0.954 173.461 174.700 -0.474 0.000 1.084 26 T CA -0.736 61.114 62.100 -0.415 0.000 1.008 26 T CB 2.122 70.592 68.868 -0.663 0.000 1.170 26 T HN 0.502 nan 8.240 nan 0.000 0.509 27 I N -0.751 119.730 120.570 -0.148 0.000 3.195 27 I HA 0.561 4.731 4.170 -0.001 0.000 0.313 27 I C 0.891 177.155 176.117 0.245 0.000 1.237 27 I CA 0.061 61.418 61.300 0.095 0.000 0.963 27 I CB 1.597 39.667 38.000 0.116 0.000 1.278 27 I HN 0.854 nan 8.210 nan 0.000 0.460 28 G N 3.667 112.614 108.800 0.244 0.000 2.660 28 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.321 28 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.321 28 G C 0.030 175.026 174.900 0.159 0.000 1.246 28 G CA 0.737 45.940 45.100 0.172 0.000 1.000 28 G HN 0.669 nan 8.290 nan 0.000 0.550 29 I N 2.471 123.091 120.570 0.084 0.000 2.448 29 I HA 0.498 4.667 4.170 -0.001 0.000 0.284 29 I C 1.335 177.568 176.117 0.194 0.000 1.135 29 I CA 0.858 62.126 61.300 -0.054 0.000 1.207 29 I CB 0.373 37.985 38.000 -0.648 0.000 1.548 29 I HN 1.649 nan 8.210 nan 0.000 0.543 30 G N 2.469 111.449 108.800 0.299 0.000 2.153 30 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.252 30 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.252 30 G C 0.212 175.258 174.900 0.243 0.000 0.994 30 G CA -0.049 45.273 45.100 0.369 0.000 0.698 30 G HN 0.699 nan 8.290 nan 0.000 0.521 31 H N -0.045 119.100 119.070 0.125 0.000 3.067 31 H HA 0.509 5.065 4.556 -0.001 0.000 0.265 31 H C 0.690 176.002 175.328 -0.026 0.000 1.234 31 H CA -0.821 55.245 56.048 0.030 0.000 1.452 31 H CB 0.216 30.021 29.762 0.072 0.000 1.527 31 H HN 0.348 nan 8.280 nan 0.000 0.486 32 L N 5.833 126.799 121.223 -0.429 0.000 2.562 32 L HA 0.032 4.372 4.340 -0.001 0.000 0.271 32 L C -0.080 176.556 176.870 -0.389 0.000 1.167 32 L CA 0.570 55.222 54.840 -0.314 0.000 0.917 32 L CB 0.015 41.935 42.059 -0.231 0.000 1.187 32 L HN 0.855 nan 8.230 nan 0.000 0.482 33 L N 3.304 124.419 121.223 -0.181 0.000 2.168 33 L HA 0.199 4.538 4.340 -0.001 0.000 0.203 33 L C 0.920 177.751 176.870 -0.065 0.000 1.078 33 L CA 0.892 55.674 54.840 -0.096 0.000 0.780 33 L CB -0.097 41.968 42.059 0.009 0.000 0.939 33 L HN 0.817 nan 8.230 nan 0.000 0.451 34 T N -1.862 112.680 114.554 -0.021 0.000 2.830 34 T HA 0.217 4.567 4.350 -0.001 0.000 0.322 34 T C -0.614 174.063 174.700 -0.040 0.000 1.501 34 T CA -0.664 61.419 62.100 -0.029 0.000 1.036 34 T CB 1.471 70.358 68.868 0.031 0.000 1.379 34 T HN -0.006 nan 8.240 nan 0.000 0.493 35 K N 1.234 121.531 120.400 -0.172 0.000 2.387 35 K HA 0.244 4.564 4.320 -0.001 0.000 0.198 35 K C 0.598 177.212 176.600 0.023 0.000 1.022 35 K CA -0.153 55.950 56.287 -0.307 0.000 1.128 35 K CB 0.541 32.602 32.500 -0.732 0.000 0.853 35 K HN 0.448 nan 8.250 nan 0.000 0.523 36 S N 1.770 117.515 115.700 0.075 0.000 2.523 36 S HA 0.183 4.653 4.470 -0.001 0.000 0.275 36 S C -1.757 172.971 174.600 0.212 0.000 1.281 36 S CA -1.525 56.741 58.200 0.110 0.000 1.050 36 S CB 0.888 64.127 63.200 0.065 0.000 0.937 36 S HN -0.087 nan 8.310 nan 0.000 0.492 37 P HA -0.020 nan 4.420 nan 0.000 0.226 37 P C 0.397 177.871 177.300 0.290 0.000 1.146 37 P CA 0.556 63.780 63.100 0.208 0.000 0.773 37 P CB -0.119 31.652 31.700 0.119 0.000 0.772 38 S N -0.116 115.697 115.700 0.188 0.000 2.523 38 S HA 0.164 4.633 4.470 -0.001 0.000 0.275 38 S C 0.948 175.527 174.600 -0.035 0.000 1.281 38 S CA -0.742 57.517 58.200 0.099 0.000 1.050 38 S CB 0.189 63.408 63.200 0.032 0.000 0.937 38 S HN -0.051 nan 8.310 nan 0.000 0.492 39 L N 5.368 126.498 121.223 -0.155 0.000 2.465 39 L HA 0.181 4.521 4.340 -0.001 0.000 0.224 39 L C 1.609 178.297 176.870 -0.304 0.000 1.145 39 L CA 1.396 55.923 54.840 -0.521 0.000 0.834 39 L CB -0.351 41.487 42.059 -0.369 0.000 0.944 39 L HN 0.662 nan 8.230 nan 0.000 0.451 40 N N -0.129 118.480 118.700 -0.151 0.000 2.368 40 N HA 0.051 4.791 4.740 -0.001 0.000 0.176 40 N C 1.772 177.228 175.510 -0.090 0.000 1.021 40 N CA 1.046 54.035 53.050 -0.101 0.000 0.888 40 N CB 0.063 38.518 38.487 -0.053 0.000 0.995 40 N HN 0.480 nan 8.380 nan 0.000 0.437 41 A N 1.026 123.799 122.820 -0.079 0.000 2.015 41 A HA 0.125 4.445 4.320 -0.001 0.000 0.219 41 A C 2.308 179.848 177.584 -0.073 0.000 1.163 41 A CA 1.470 53.476 52.037 -0.051 0.000 0.646 41 A CB -0.379 18.612 19.000 -0.015 0.000 0.806 41 A HN 0.276 nan 8.150 nan 0.000 0.448 42 A N 0.147 122.874 122.820 -0.154 0.000 1.873 42 A HA -0.117 4.203 4.320 -0.001 0.000 0.215 42 A C 2.084 179.591 177.584 -0.128 0.000 1.186 42 A CA 1.692 53.620 52.037 -0.182 0.000 0.616 42 A CB -0.387 18.325 19.000 -0.481 0.000 0.823 42 A HN 0.500 nan 8.150 nan 0.000 0.442 43 K N -0.377 119.939 120.400 -0.141 0.000 2.147 43 K HA -0.065 4.255 4.320 -0.001 0.000 0.205 43 K C 2.396 178.968 176.600 -0.047 0.000 1.049 43 K CA 1.213 57.450 56.287 -0.084 0.000 0.936 43 K CB -0.171 32.280 32.500 -0.081 0.000 0.722 43 K HN 0.400 nan 8.250 nan 0.000 0.446 44 S N 0.806 116.478 115.700 -0.046 0.000 2.343 44 S HA -0.137 4.332 4.470 -0.001 0.000 0.219 44 S C 1.748 176.339 174.600 -0.014 0.000 1.033 44 S CA 1.161 59.344 58.200 -0.027 0.000 1.014 44 S CB -0.077 63.108 63.200 -0.025 0.000 0.915 44 S HN 0.224 nan 8.310 nan 0.000 0.435 45 E N 0.976 121.168 120.200 -0.014 0.000 2.070 45 E HA -0.175 4.175 4.350 -0.001 0.000 0.197 45 E C 2.112 178.727 176.600 0.024 0.000 1.004 45 E CA 0.958 57.361 56.400 0.005 0.000 0.805 45 E CB -0.780 28.922 29.700 0.003 0.000 0.744 45 E HN 0.409 nan 8.360 nan 0.000 0.451 46 L N 1.818 123.051 121.223 0.016 0.000 2.042 46 L HA -0.192 4.148 4.340 -0.001 0.000 0.210 46 L C 1.563 178.443 176.870 0.017 0.000 1.076 46 L CA 1.986 56.844 54.840 0.030 0.000 0.749 46 L CB -0.506 41.563 42.059 0.016 0.000 0.893 46 L HN -0.077 nan 8.230 nan 0.000 0.432 47 D N -0.549 119.853 120.400 0.004 0.000 2.144 47 D HA -0.189 4.450 4.640 -0.001 0.000 0.200 47 D C 2.145 178.448 176.300 0.005 0.000 0.978 47 D CA 1.132 55.134 54.000 0.002 0.000 0.833 47 D CB -0.022 40.775 40.800 -0.004 0.000 0.961 47 D HN 0.401 nan 8.370 nan 0.000 0.470 48 K N 0.537 120.942 120.400 0.007 0.000 2.002 48 K HA -0.086 4.234 4.320 -0.001 0.000 0.209 48 K C 2.010 178.618 176.600 0.013 0.000 1.048 48 K CA 1.262 57.555 56.287 0.009 0.000 0.930 48 K CB -0.056 32.450 32.500 0.010 0.000 0.714 48 K HN 0.016 nan 8.250 nan 0.000 0.438 49 A N 1.026 123.861 122.820 0.024 0.000 1.940 49 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 49 A C 1.873 179.454 177.584 -0.005 0.000 1.176 49 A CA 1.345 53.395 52.037 0.021 0.000 0.631 49 A CB -0.329 18.702 19.000 0.052 0.000 0.814 49 A HN 0.318 nan 8.150 nan 0.000 0.446 50 I N -1.645 118.924 120.570 -0.002 0.000 3.645 50 I HA 0.143 4.312 4.170 -0.001 0.000 0.300 50 I C 1.770 177.886 176.117 -0.001 0.000 1.260 50 I CA 1.096 62.393 61.300 -0.006 0.000 1.365 50 I CB -1.210 36.790 38.000 -0.001 0.000 1.077 50 I HN 0.512 nan 8.210 nan 0.000 0.439 51 G N 2.851 111.652 108.800 0.001 0.000 2.147 51 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.244 51 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.244 51 G C 0.400 175.301 174.900 0.001 0.000 1.005 51 G CA 0.606 45.707 45.100 0.001 0.000 0.713 51 G HN 0.593 nan 8.290 nan 0.000 0.515 52 R N -2.180 118.321 120.500 0.001 0.000 2.747 52 R HA 0.533 4.873 4.340 -0.001 0.000 0.272 52 R C -1.061 175.239 176.300 0.001 0.000 1.032 52 R CA -0.908 55.193 56.100 0.001 0.000 0.896 52 R CB 0.200 30.501 30.300 0.002 0.000 1.253 52 R HN 0.016 nan 8.270 nan 0.000 0.461 53 N N 0.366 119.066 118.700 0.000 0.000 2.439 53 N HA 0.078 4.818 4.740 -0.001 0.000 0.243 53 N C 0.410 175.920 175.510 0.000 0.000 1.088 53 N CA 0.135 53.184 53.050 -0.001 0.000 0.940 53 N CB 1.330 39.816 38.487 -0.002 0.000 1.180 53 N HN 0.672 nan 8.380 nan 0.000 0.505 54 T N -0.165 114.390 114.554 0.000 0.000 3.044 54 T HA 0.064 4.414 4.350 -0.001 0.000 0.255 54 T C 0.886 175.587 174.700 0.002 0.000 1.073 54 T CA -0.045 62.057 62.100 0.003 0.000 1.125 54 T CB -0.045 68.827 68.868 0.007 0.000 0.908 54 T HN 0.462 nan 8.240 nan 0.000 0.480 55 N N 1.043 119.741 118.700 -0.004 0.000 2.747 55 N HA -0.163 4.577 4.740 -0.001 0.000 0.249 55 N C 0.968 176.476 175.510 -0.003 0.000 1.107 55 N CA 1.431 54.477 53.050 -0.006 0.000 0.707 55 N CB -1.602 36.885 38.487 -0.001 0.000 1.054 55 N HN 1.120 nan 8.380 nan 0.000 0.555 56 G N -3.000 105.797 108.800 -0.005 0.000 2.162 56 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.260 56 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.260 56 G C -0.058 174.858 174.900 0.027 0.000 0.976 56 G CA 0.516 45.618 45.100 0.003 0.000 0.655 56 G HN 0.826 nan 8.290 nan 0.000 0.533 57 V N 1.742 121.670 119.914 0.024 0.000 2.604 57 V HA 0.791 4.910 4.120 -0.001 0.000 0.305 57 V C 0.447 176.559 176.094 0.031 0.000 1.043 57 V CA -0.447 61.873 62.300 0.033 0.000 0.888 57 V CB 1.843 33.682 31.823 0.027 0.000 0.995 57 V HN 0.729 nan 8.190 nan 0.000 0.429 58 I N 0.857 121.451 120.570 0.039 0.000 2.892 58 I HA 0.855 5.025 4.170 -0.001 0.000 0.306 58 I C 0.267 176.403 176.117 0.032 0.000 1.078 58 I CA -0.597 60.724 61.300 0.034 0.000 1.032 58 I CB 2.536 40.559 38.000 0.037 0.000 1.229 58 I HN 0.659 nan 8.210 nan 0.000 0.435 59 T N -0.264 114.306 114.554 0.026 0.000 2.816 59 T HA 0.255 4.605 4.350 -0.001 0.000 0.282 59 T C 0.862 175.580 174.700 0.029 0.000 0.993 59 T CA -0.277 61.837 62.100 0.024 0.000 0.994 59 T CB 1.625 70.504 68.868 0.018 0.000 1.025 59 T HN 0.955 nan 8.240 nan 0.000 0.529 60 K N 0.386 120.802 120.400 0.027 0.000 2.063 60 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 60 K C 1.433 178.056 176.600 0.038 0.000 1.048 60 K CA 2.021 58.326 56.287 0.030 0.000 0.928 60 K CB -0.404 32.109 32.500 0.023 0.000 0.713 60 K HN 0.631 nan 8.250 nan 0.000 0.442 61 D N 0.819 121.238 120.400 0.031 0.000 2.104 61 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 61 D C 1.746 178.070 176.300 0.039 0.000 0.994 61 D CA 1.379 55.398 54.000 0.032 0.000 0.830 61 D CB -0.179 40.633 40.800 0.020 0.000 0.959 61 D HN 0.427 nan 8.370 nan 0.000 0.452 62 E N 0.508 120.727 120.200 0.032 0.000 2.077 62 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 62 E C 2.098 178.720 176.600 0.037 0.000 0.989 62 E CA 1.048 57.464 56.400 0.027 0.000 0.800 62 E CB -0.076 29.635 29.700 0.018 0.000 0.746 62 E HN 0.214 nan 8.360 nan 0.000 0.452 63 A N 1.199 124.050 122.820 0.052 0.000 1.972 63 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 63 A C 1.861 179.523 177.584 0.130 0.000 1.169 63 A CA 1.410 53.490 52.037 0.072 0.000 0.635 63 A CB -0.305 18.733 19.000 0.063 0.000 0.810 63 A HN 0.167 nan 8.150 nan 0.000 0.446 64 E N -0.714 119.567 120.200 0.135 0.000 2.112 64 E HA -0.137 4.213 4.350 -0.001 0.000 0.190 64 E C 2.013 178.732 176.600 0.199 0.000 0.979 64 E CA 1.129 57.656 56.400 0.213 0.000 0.814 64 E CB -0.057 29.732 29.700 0.148 0.000 0.762 64 E HN 0.622 nan 8.360 nan 0.000 0.460 65 K N 1.217 121.685 120.400 0.112 0.000 2.026 65 K HA -0.119 4.201 4.320 -0.001 0.000 0.208 65 K C 2.006 178.661 176.600 0.090 0.000 1.048 65 K CA 0.937 57.271 56.287 0.079 0.000 0.929 65 K CB -0.062 32.461 32.500 0.038 0.000 0.713 65 K HN 0.030 nan 8.250 nan 0.000 0.439 66 L N -0.066 121.195 121.223 0.063 0.000 2.046 66 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 66 L C 2.383 179.372 176.870 0.200 0.000 1.077 66 L CA 1.013 55.851 54.840 -0.004 0.000 0.747 66 L CB -0.546 41.374 42.059 -0.231 0.000 0.896 66 L HN 0.230 nan 8.230 nan 0.000 0.432 67 F N 1.430 121.457 119.950 0.128 0.000 2.134 67 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 67 F C 2.417 178.393 175.800 0.293 0.000 1.097 67 F CA 1.319 59.473 58.000 0.256 0.000 1.264 67 F CB -0.572 38.574 39.000 0.244 0.000 1.001 67 F HN 0.097 nan 8.300 nan 0.000 0.479 68 N N 0.625 119.479 118.700 0.256 0.000 2.084 68 N HA -0.198 4.541 4.740 -0.001 0.000 0.190 68 N C 1.841 177.428 175.510 0.129 0.000 1.030 68 N CA 1.719 54.880 53.050 0.185 0.000 0.849 68 N CB -0.577 37.985 38.487 0.126 0.000 1.012 68 N HN 0.490 nan 8.380 nan 0.000 0.423 69 Q N 0.241 120.112 119.800 0.117 0.000 2.135 69 Q HA -0.128 4.212 4.340 -0.001 0.000 0.204 69 Q C 1.012 177.071 176.000 0.098 0.000 0.981 69 Q CA 1.259 57.113 55.803 0.085 0.000 0.856 69 Q CB -0.056 28.716 28.738 0.057 0.000 0.902 69 Q HN 0.369 nan 8.270 nan 0.000 0.425 70 D N -0.075 120.428 120.400 0.172 0.000 2.149 70 D HA -0.086 4.554 4.640 -0.001 0.000 0.201 70 D C 1.966 178.383 176.300 0.195 0.000 0.972 70 D CA 0.734 54.844 54.000 0.182 0.000 0.835 70 D CB -0.065 40.879 40.800 0.241 0.000 0.966 70 D HN 0.049 nan 8.370 nan 0.000 0.476 71 V N 1.077 121.064 119.914 0.122 0.000 2.358 71 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 71 V C 2.115 178.176 176.094 -0.055 0.000 1.047 71 V CA 1.673 63.927 62.300 -0.077 0.000 1.035 71 V CB -0.398 31.015 31.823 -0.683 0.000 0.658 71 V HN 0.079 nan 8.190 nan 0.000 0.452 72 D N 0.600 120.991 120.400 -0.014 0.000 2.092 72 D HA -0.184 4.456 4.640 -0.001 0.000 0.193 72 D C 2.144 178.441 176.300 -0.006 0.000 0.994 72 D CA 1.781 55.783 54.000 0.004 0.000 0.828 72 D CB -0.206 40.615 40.800 0.034 0.000 0.963 72 D HN 0.348 nan 8.370 nan 0.000 0.450 73 A N 0.395 123.219 122.820 0.007 0.000 1.940 73 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 73 A C 2.364 179.932 177.584 -0.027 0.000 1.176 73 A CA 2.432 54.463 52.037 -0.010 0.000 0.631 73 A CB -1.076 17.921 19.000 -0.005 0.000 0.814 73 A HN 0.347 nan 8.150 nan 0.000 0.446 74 A N -0.498 122.318 122.820 -0.007 0.000 1.858 74 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 74 A C 2.246 179.789 177.584 -0.069 0.000 1.190 74 A CA 1.880 53.910 52.037 -0.010 0.000 0.617 74 A CB -1.080 17.972 19.000 0.086 0.000 0.827 74 A HN 0.424 nan 8.150 nan 0.000 0.443 75 V N 0.042 119.906 119.914 -0.084 0.000 2.255 75 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 75 V C 2.650 178.640 176.094 -0.173 0.000 1.051 75 V CA 2.415 64.621 62.300 -0.156 0.000 1.018 75 V CB -0.887 30.875 31.823 -0.103 0.000 0.641 75 V HN 0.527 nan 8.190 nan 0.000 0.445 76 R N 0.068 120.508 120.500 -0.100 0.000 2.096 76 R HA -0.108 4.232 4.340 -0.001 0.000 0.235 76 R C 2.462 178.709 176.300 -0.088 0.000 1.127 76 R CA 1.389 57.440 56.100 -0.082 0.000 0.968 76 R CB -0.806 29.466 30.300 -0.047 0.000 0.861 76 R HN 0.617 nan 8.270 nan 0.000 0.440 77 G N 0.994 109.742 108.800 -0.085 0.000 2.422 77 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 77 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 77 G C 1.424 176.261 174.900 -0.106 0.000 1.146 77 G CA 0.535 45.587 45.100 -0.080 0.000 0.769 77 G HN 0.167 nan 8.290 nan 0.000 0.547 78 I N 0.383 120.856 120.570 -0.161 0.000 2.179 78 I HA -0.118 4.051 4.170 -0.001 0.000 0.242 78 I C 2.552 178.550 176.117 -0.198 0.000 1.088 78 I CA 0.800 61.972 61.300 -0.213 0.000 1.357 78 I CB -0.141 37.622 38.000 -0.395 0.000 1.051 78 I HN 0.114 nan 8.210 nan 0.000 0.409 79 L N -0.141 120.954 121.223 -0.213 0.000 2.291 79 L HA -0.100 4.239 4.340 -0.001 0.000 0.214 79 L C 2.403 179.230 176.870 -0.071 0.000 1.120 79 L CA 0.877 55.635 54.840 -0.138 0.000 0.799 79 L CB -0.487 41.498 42.059 -0.122 0.000 0.925 79 L HN 0.152 nan 8.230 nan 0.000 0.446 80 R N -0.403 120.056 120.500 -0.068 0.000 2.280 80 R HA 0.057 4.397 4.340 -0.001 0.000 0.195 80 R C 0.616 176.895 176.300 -0.035 0.000 0.935 80 R CA -0.078 55.996 56.100 -0.043 0.000 1.033 80 R CB 0.065 30.340 30.300 -0.041 0.000 0.964 80 R HN 0.230 nan 8.270 nan 0.000 0.489 81 N N 0.537 119.211 118.700 -0.043 0.000 2.419 81 N HA 0.089 4.828 4.740 -0.001 0.000 0.264 81 N C 0.288 175.788 175.510 -0.016 0.000 1.031 81 N CA 0.082 53.114 53.050 -0.030 0.000 0.951 81 N CB 1.803 40.268 38.487 -0.037 0.000 1.101 81 N HN 0.007 nan 8.380 nan 0.000 0.488 82 A N 4.108 126.923 122.820 -0.008 0.000 2.067 82 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 82 A C 1.883 179.472 177.584 0.008 0.000 1.158 82 A CA 1.296 53.333 52.037 0.001 0.000 0.661 82 A CB 0.049 19.050 19.000 0.001 0.000 0.801 82 A HN 0.697 nan 8.150 nan 0.000 0.452 83 K N -0.600 119.804 120.400 0.007 0.000 2.166 83 K HA 0.279 4.598 4.320 -0.001 0.000 0.201 83 K C 1.694 178.307 176.600 0.022 0.000 1.052 83 K CA 0.564 56.861 56.287 0.016 0.000 0.969 83 K CB -0.146 32.365 32.500 0.019 0.000 0.761 83 K HN 0.430 nan 8.250 nan 0.000 0.459 84 L N 0.555 121.785 121.223 0.011 0.000 2.095 84 L HA -0.048 4.292 4.340 -0.001 0.000 0.204 84 L C 2.365 179.261 176.870 0.044 0.000 1.080 84 L CA 1.017 55.867 54.840 0.016 0.000 0.759 84 L CB -0.370 41.675 42.059 -0.023 0.000 0.914 84 L HN 0.132 nan 8.230 nan 0.000 0.439 85 K N 0.547 120.961 120.400 0.023 0.000 2.059 85 K HA -0.194 4.126 4.320 -0.001 0.000 0.212 85 K C -0.559 176.103 176.600 0.103 0.000 1.050 85 K CA 1.920 58.236 56.287 0.049 0.000 0.927 85 K CB -0.743 31.768 32.500 0.019 0.000 0.714 85 K HN 0.202 nan 8.250 nan 0.000 0.447 86 P HA -0.097 nan 4.420 nan 0.000 0.217 86 P C 1.424 178.774 177.300 0.083 0.000 1.151 86 P CA 0.932 64.073 63.100 0.068 0.000 0.828 86 P CB 0.013 31.739 31.700 0.043 0.000 0.788 87 V N -0.907 119.063 119.914 0.093 0.000 2.295 87 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 87 V C 2.508 178.679 176.094 0.128 0.000 1.049 87 V CA 1.775 64.135 62.300 0.100 0.000 1.024 87 V CB -1.501 30.381 31.823 0.099 0.000 0.648 87 V HN -0.008 nan 8.190 nan 0.000 0.447 88 Y N 1.441 121.754 120.300 0.022 0.000 2.097 88 Y HA -0.271 4.278 4.550 -0.002 0.000 0.282 88 Y C 2.453 178.366 175.900 0.022 0.000 1.152 88 Y CA 2.162 60.272 58.100 0.017 0.000 1.136 88 Y CB -0.326 38.137 38.460 0.006 0.000 0.975 88 Y HN 0.296 nan 8.280 nan 0.000 0.498 89 D N -0.672 119.829 120.400 0.168 0.000 2.182 89 D HA -0.183 4.457 4.640 -0.001 0.000 0.201 89 D C 2.339 178.646 176.300 0.011 0.000 0.986 89 D CA 1.672 55.717 54.000 0.076 0.000 0.847 89 D CB -0.480 40.374 40.800 0.090 0.000 0.942 89 D HN 0.483 nan 8.370 nan 0.000 0.467 90 S N -0.714 115.002 115.700 0.026 0.000 2.527 90 S HA 0.027 4.497 4.470 -0.001 0.000 0.222 90 S C 0.969 175.583 174.600 0.024 0.000 0.985 90 S CA -0.160 58.055 58.200 0.025 0.000 0.921 90 S CB -0.078 63.145 63.200 0.039 0.000 0.772 90 S HN 0.091 nan 8.310 nan 0.000 0.529 91 L N 2.368 123.572 121.223 -0.032 0.000 2.399 91 L HA 0.436 4.775 4.340 -0.001 0.000 0.265 91 L C 0.288 177.094 176.870 -0.105 0.000 1.089 91 L CA -0.955 53.862 54.840 -0.039 0.000 0.802 91 L CB 0.814 42.811 42.059 -0.103 0.000 1.180 91 L HN 0.350 nan 8.230 nan 0.000 0.454 92 D N 0.430 120.774 120.400 -0.094 0.000 2.398 92 D HA 0.219 4.859 4.640 -0.001 0.000 0.247 92 D C 0.882 177.073 176.300 -0.181 0.000 1.227 92 D CA -0.103 53.823 54.000 -0.123 0.000 0.980 92 D CB 0.881 41.608 40.800 -0.121 0.000 1.106 92 D HN 0.542 nan 8.370 nan 0.000 0.493 93 A N 0.009 122.740 122.820 -0.148 0.000 2.019 93 A HA -0.077 4.242 4.320 -0.001 0.000 0.219 93 A C 2.031 179.510 177.584 -0.175 0.000 1.164 93 A CA 1.171 53.128 52.037 -0.135 0.000 0.644 93 A CB -0.832 18.140 19.000 -0.047 0.000 0.805 93 A HN 0.415 nan 8.150 nan 0.000 0.449 94 V N -0.183 119.557 119.914 -0.289 0.000 2.273 94 V HA -0.202 3.917 4.120 -0.001 0.000 0.242 94 V C 2.494 178.310 176.094 -0.463 0.000 1.035 94 V CA 1.883 63.860 62.300 -0.538 0.000 1.013 94 V CB -0.836 30.521 31.823 -0.777 0.000 0.652 94 V HN 0.515 nan 8.190 nan 0.000 0.452 95 R N 0.065 120.338 120.500 -0.378 0.000 2.117 95 R HA -0.204 4.136 4.340 -0.001 0.000 0.243 95 R C 2.477 178.669 176.300 -0.180 0.000 1.143 95 R CA 1.670 57.599 56.100 -0.285 0.000 0.968 95 R CB -0.430 29.690 30.300 -0.300 0.000 0.863 95 R HN 0.489 nan 8.270 nan 0.000 0.444 96 R N 0.253 120.628 120.500 -0.208 0.000 2.096 96 R HA -0.098 4.242 4.340 -0.001 0.000 0.235 96 R C 2.356 178.656 176.300 0.000 0.000 1.127 96 R CA 1.381 57.374 56.100 -0.179 0.000 0.968 96 R CB -0.370 29.664 30.300 -0.443 0.000 0.861 96 R HN 0.229 nan 8.270 nan 0.000 0.440 97 A N 1.169 123.968 122.820 -0.036 0.000 1.972 97 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 97 A C 2.350 179.961 177.584 0.045 0.000 1.169 97 A CA 1.603 53.674 52.037 0.056 0.000 0.635 97 A CB -0.575 18.537 19.000 0.188 0.000 0.810 97 A HN 0.404 nan 8.150 nan 0.000 0.446 98 A N -0.454 122.359 122.820 -0.012 0.000 1.883 98 A HA -0.077 4.243 4.320 -0.001 0.000 0.217 98 A C 2.109 179.723 177.584 0.050 0.000 1.186 98 A CA 1.779 53.837 52.037 0.036 0.000 0.624 98 A CB -0.598 18.403 19.000 0.001 0.000 0.822 98 A HN 0.651 nan 8.150 nan 0.000 0.444 99 L N -0.100 121.150 121.223 0.046 0.000 2.141 99 L HA -0.039 4.301 4.340 -0.001 0.000 0.209 99 L C 2.159 179.055 176.870 0.044 0.000 1.094 99 L CA 1.464 56.328 54.840 0.040 0.000 0.763 99 L CB -0.380 41.748 42.059 0.115 0.000 0.908 99 L HN 0.449 nan 8.230 nan 0.000 0.437 100 I N -0.668 119.956 120.570 0.090 0.000 2.315 100 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 100 I C 2.344 178.502 176.117 0.068 0.000 1.117 100 I CA 1.143 62.483 61.300 0.067 0.000 1.404 100 I CB -0.604 37.435 38.000 0.065 0.000 1.071 100 I HN 0.403 nan 8.210 nan 0.000 0.419 101 N N 1.455 120.195 118.700 0.068 0.000 2.069 101 N HA -0.196 4.544 4.740 -0.001 0.000 0.191 101 N C 1.999 177.584 175.510 0.124 0.000 1.031 101 N CA 1.748 54.859 53.050 0.100 0.000 0.852 101 N CB -0.093 38.480 38.487 0.144 0.000 1.018 101 N HN 0.267 nan 8.380 nan 0.000 0.423 102 M N 0.109 119.716 119.600 0.011 0.000 2.082 102 M HA -0.166 4.314 4.480 -0.001 0.000 0.258 102 M C 2.226 178.442 176.300 -0.140 0.000 1.069 102 M CA 1.329 56.517 55.300 -0.186 0.000 1.102 102 M CB -0.247 32.092 32.600 -0.436 0.000 1.336 102 M HN -0.044 nan 8.290 nan 0.000 0.404 103 V N -0.455 119.417 119.914 -0.071 0.000 2.515 103 V HA -0.242 3.877 4.120 -0.001 0.000 0.250 103 V C 2.056 178.172 176.094 0.037 0.000 1.058 103 V CA 1.584 63.855 62.300 -0.049 0.000 1.064 103 V CB -0.801 30.991 31.823 -0.052 0.000 0.675 103 V HN 0.379 nan 8.190 nan 0.000 0.461 104 F N 0.588 120.516 119.950 -0.037 0.000 2.171 104 F HA -0.195 4.331 4.527 -0.001 0.000 0.300 104 F C 2.479 178.296 175.800 0.028 0.000 1.090 104 F CA 2.204 60.210 58.000 0.010 0.000 1.293 104 F CB -0.070 38.960 39.000 0.050 0.000 1.013 104 F HN 0.107 nan 8.300 nan 0.000 0.486 105 Q N -0.058 119.901 119.800 0.264 0.000 2.033 105 Q HA -0.140 4.199 4.340 -0.001 0.000 0.196 105 Q C 2.046 178.080 176.000 0.057 0.000 0.970 105 Q CA 1.726 57.648 55.803 0.199 0.000 0.828 105 Q CB -0.062 28.817 28.738 0.235 0.000 0.895 105 Q HN 0.595 nan 8.270 nan 0.000 0.440 106 M N -1.828 117.752 119.600 -0.033 0.000 2.333 106 M HA 0.350 4.830 4.480 -0.001 0.000 0.257 106 M C 0.337 176.600 176.300 -0.063 0.000 1.078 106 M CA 0.621 55.885 55.300 -0.059 0.000 1.005 106 M CB 0.991 33.524 32.600 -0.111 0.000 1.444 106 M HN 0.122 nan 8.290 nan 0.000 0.496 107 G N 2.141 110.896 108.800 -0.075 0.000 2.785 107 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.685 107 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.685 107 G C -0.042 174.814 174.900 -0.072 0.000 1.480 107 G CA 0.156 45.211 45.100 -0.075 0.000 0.915 107 G HN 0.660 nan 8.290 nan 0.000 0.576 108 E N -0.336 119.826 120.200 -0.064 0.000 2.085 108 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 108 E C 2.498 179.076 176.600 -0.037 0.000 0.994 108 E CA 2.083 58.449 56.400 -0.057 0.000 0.801 108 E CB -0.185 29.483 29.700 -0.053 0.000 0.743 108 E HN 0.641 nan 8.360 nan 0.000 0.453 109 T N -0.076 114.462 114.554 -0.026 0.000 2.708 109 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 109 T C 1.700 176.415 174.700 0.024 0.000 1.037 109 T CA 1.153 63.251 62.100 -0.004 0.000 1.146 109 T CB -0.744 68.120 68.868 -0.007 0.000 0.865 109 T HN 0.422 nan 8.240 nan 0.000 0.435 110 G N 1.583 110.395 108.800 0.020 0.000 2.586 110 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.218 110 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.218 110 G C 1.706 176.687 174.900 0.136 0.000 1.216 110 G CA 1.364 46.510 45.100 0.076 0.000 0.786 110 G HN 0.444 nan 8.290 nan 0.000 0.583 111 V N 1.707 121.590 119.914 -0.052 0.000 2.343 111 V HA -0.121 3.999 4.120 -0.001 0.000 0.247 111 V C 3.329 179.447 176.094 0.041 0.000 1.051 111 V CA 1.961 64.161 62.300 -0.167 0.000 1.036 111 V CB -1.098 30.567 31.823 -0.264 0.000 0.654 111 V HN 0.506 nan 8.190 nan 0.000 0.451 112 A N 0.742 123.584 122.820 0.036 0.000 2.076 112 A HA -0.089 4.231 4.320 -0.001 0.000 0.220 112 A C 2.273 179.917 177.584 0.099 0.000 1.160 112 A CA 1.749 53.817 52.037 0.051 0.000 0.653 112 A CB -0.944 18.070 19.000 0.022 0.000 0.801 112 A HN 0.575 nan 8.150 nan 0.000 0.455 113 G N -1.990 106.903 108.800 0.155 0.000 2.650 113 G HA2 0.119 4.078 3.960 -0.001 0.000 0.214 113 G HA3 0.119 4.078 3.960 -0.001 0.000 0.214 113 G C 0.404 175.393 174.900 0.147 0.000 1.136 113 G CA -0.040 45.139 45.100 0.131 0.000 0.789 113 G HN 0.369 nan 8.290 nan 0.000 0.536 114 F N 2.530 122.468 119.950 -0.020 0.000 2.727 114 F HA 0.200 4.726 4.527 -0.002 0.000 0.349 114 F C 2.077 177.879 175.800 0.003 0.000 1.172 114 F CA -0.506 57.489 58.000 -0.008 0.000 1.355 114 F CB -0.954 38.032 39.000 -0.024 0.000 1.546 114 F HN -0.065 nan 8.300 nan 0.000 0.596 115 T N -0.138 114.479 114.554 0.105 0.000 2.602 115 T HA -0.336 4.013 4.350 -0.001 0.000 0.264 115 T C 1.981 176.718 174.700 0.062 0.000 1.085 115 T CA 2.218 64.358 62.100 0.066 0.000 1.164 115 T CB -0.155 68.730 68.868 0.028 0.000 0.860 115 T HN 0.361 nan 8.240 nan 0.000 0.442 116 N N 0.899 119.628 118.700 0.048 0.000 2.120 116 N HA -0.026 4.713 4.740 -0.001 0.000 0.188 116 N C 2.219 177.768 175.510 0.065 0.000 1.024 116 N CA 1.200 54.274 53.050 0.041 0.000 0.852 116 N CB -0.697 37.800 38.487 0.018 0.000 1.003 116 N HN 0.319 nan 8.380 nan 0.000 0.424 117 S N 1.368 117.136 115.700 0.114 0.000 2.368 117 S HA 0.048 4.518 4.470 -0.001 0.000 0.225 117 S C 2.142 176.815 174.600 0.123 0.000 1.030 117 S CA 0.595 58.883 58.200 0.147 0.000 0.999 117 S CB -0.297 63.053 63.200 0.251 0.000 0.844 117 S HN 0.236 nan 8.310 nan 0.000 0.459 118 L N 0.896 122.190 121.223 0.119 0.000 2.131 118 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 118 L C 2.732 179.638 176.870 0.061 0.000 1.092 118 L CA 1.163 56.057 54.840 0.090 0.000 0.759 118 L CB -0.428 41.680 42.059 0.081 0.000 0.903 118 L HN 0.249 nan 8.230 nan 0.000 0.435 119 R N 0.371 120.899 120.500 0.047 0.000 2.075 119 R HA -0.119 4.221 4.340 -0.001 0.000 0.232 119 R C 2.317 178.614 176.300 -0.006 0.000 1.126 119 R CA 1.360 57.470 56.100 0.017 0.000 0.963 119 R CB -0.073 30.234 30.300 0.013 0.000 0.858 119 R HN 0.281 nan 8.270 nan 0.000 0.435 120 M N 0.198 119.801 119.600 0.005 0.000 2.254 120 M HA -0.080 4.400 4.480 -0.001 0.000 0.265 120 M C 2.074 178.341 176.300 -0.054 0.000 1.066 120 M CA 1.196 56.476 55.300 -0.032 0.000 1.123 120 M CB -0.043 32.552 32.600 -0.008 0.000 1.388 120 M HN 0.137 nan 8.290 nan 0.000 0.425 121 L N -0.101 121.146 121.223 0.040 0.000 2.056 121 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 121 L C 2.701 179.573 176.870 0.002 0.000 1.078 121 L CA 1.431 56.337 54.840 0.110 0.000 0.749 121 L CB -0.624 41.552 42.059 0.194 0.000 0.901 121 L HN 0.396 nan 8.230 nan 0.000 0.433 122 Q N 0.092 119.889 119.800 -0.004 0.000 2.084 122 Q HA -0.247 4.092 4.340 -0.001 0.000 0.202 122 Q C 1.950 177.886 176.000 -0.107 0.000 0.978 122 Q CA 1.544 57.332 55.803 -0.025 0.000 0.844 122 Q CB 0.070 28.808 28.738 -0.001 0.000 0.898 122 Q HN 0.507 nan 8.270 nan 0.000 0.426 123 Q N -0.008 119.705 119.800 -0.146 0.000 2.466 123 Q HA -0.015 4.325 4.340 -0.001 0.000 0.210 123 Q C -0.460 175.331 176.000 -0.348 0.000 0.961 123 Q CA 0.291 55.981 55.803 -0.189 0.000 0.953 123 Q CB 0.305 28.957 28.738 -0.142 0.000 1.011 123 Q HN 0.249 nan 8.270 nan 0.000 0.516 124 K N -0.044 120.002 120.400 -0.590 0.000 3.088 124 K HA -0.220 4.099 4.320 -0.001 0.000 0.273 124 K C -0.534 175.251 176.600 -1.358 0.000 1.111 124 K CA 0.701 56.191 56.287 -1.329 0.000 0.803 124 K CB -1.437 30.478 32.500 -0.974 0.000 1.226 124 K HN 0.300 nan 8.250 nan 0.000 0.485 125 R N 0.576 120.647 120.500 -0.715 0.000 3.701 125 R HA 0.071 4.411 4.340 -0.001 0.000 0.210 125 R C 0.813 176.999 176.300 -0.190 0.000 1.598 125 R CA -0.239 55.630 56.100 -0.386 0.000 1.427 125 R CB -0.316 29.868 30.300 -0.193 0.000 1.339 125 R HN 0.288 nan 8.270 nan 0.000 0.720 126 W N 0.784 122.086 121.300 0.003 0.000 2.317 126 W HA -0.242 4.419 4.660 0.001 0.000 0.318 126 W C 1.316 177.842 176.519 0.011 0.000 1.227 126 W CA 0.559 57.908 57.345 0.005 0.000 1.269 126 W CB -0.184 29.275 29.460 -0.003 0.000 1.155 126 W HN 0.356 nan 8.180 nan 0.000 0.484 127 D N 0.373 120.906 120.400 0.221 0.000 2.097 127 D HA -0.178 4.462 4.640 -0.001 0.000 0.195 127 D C 1.822 178.175 176.300 0.089 0.000 0.989 127 D CA 1.871 55.948 54.000 0.128 0.000 0.827 127 D CB -0.778 40.074 40.800 0.087 0.000 0.966 127 D HN 0.367 nan 8.370 nan 0.000 0.456 128 E N 0.850 121.087 120.200 0.062 0.000 2.110 128 E HA -0.082 4.268 4.350 -0.001 0.000 0.193 128 E C 2.089 178.726 176.600 0.061 0.000 0.988 128 E CA 1.021 57.445 56.400 0.040 0.000 0.804 128 E CB -0.136 29.570 29.700 0.010 0.000 0.745 128 E HN 0.225 nan 8.360 nan 0.000 0.458 129 A N 1.799 124.674 122.820 0.093 0.000 1.902 129 A HA -0.066 4.254 4.320 -0.001 0.000 0.217 129 A C 2.452 180.120 177.584 0.140 0.000 1.181 129 A CA 1.585 53.697 52.037 0.126 0.000 0.623 129 A CB -0.661 18.449 19.000 0.183 0.000 0.818 129 A HN 0.294 nan 8.150 nan 0.000 0.443 130 A N -0.562 122.339 122.820 0.135 0.000 1.877 130 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 130 A C 2.243 179.860 177.584 0.055 0.000 1.186 130 A CA 1.808 53.912 52.037 0.111 0.000 0.620 130 A CB -0.973 18.087 19.000 0.099 0.000 0.822 130 A HN 0.376 nan 8.150 nan 0.000 0.443 131 V N 1.291 121.226 119.914 0.034 0.000 2.295 131 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 131 V C 2.540 178.631 176.094 -0.005 0.000 1.049 131 V CA 2.170 64.464 62.300 -0.010 0.000 1.024 131 V CB -0.915 30.906 31.823 -0.003 0.000 0.648 131 V HN 0.769 nan 8.190 nan 0.000 0.447 132 N N 0.156 118.880 118.700 0.040 0.000 2.244 132 N HA -0.117 4.623 4.740 -0.001 0.000 0.183 132 N C 1.826 177.403 175.510 0.112 0.000 1.016 132 N CA 1.251 54.334 53.050 0.054 0.000 0.866 132 N CB -0.059 38.465 38.487 0.062 0.000 0.980 132 N HN 0.455 nan 8.380 nan 0.000 0.430 133 L N 0.611 121.942 121.223 0.179 0.000 2.141 133 L HA -0.057 4.283 4.340 -0.001 0.000 0.209 133 L C 2.459 179.525 176.870 0.326 0.000 1.094 133 L CA 0.947 56.003 54.840 0.360 0.000 0.763 133 L CB -0.339 41.971 42.059 0.418 0.000 0.908 133 L HN 0.154 nan 8.230 nan 0.000 0.437 134 A N -0.451 122.372 122.820 0.006 0.000 2.119 134 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 134 A C 1.395 178.835 177.584 -0.241 0.000 1.153 134 A CA 0.742 52.523 52.037 -0.427 0.000 0.692 134 A CB -0.208 18.300 19.000 -0.819 0.000 0.799 134 A HN 0.236 nan 8.150 nan 0.000 0.458 135 K N 1.787 122.157 120.400 -0.049 0.000 2.502 135 K HA 0.224 4.544 4.320 -0.001 0.000 0.244 135 K C -0.687 175.947 176.600 0.056 0.000 1.249 135 K CA 0.171 56.458 56.287 0.001 0.000 1.193 135 K CB -0.131 32.361 32.500 -0.013 0.000 1.674 135 K HN 0.524 nan 8.250 nan 0.000 0.302 136 S N -1.306 114.487 115.700 0.155 0.000 2.570 136 S HA 0.286 4.756 4.470 -0.001 0.000 0.270 136 S C 0.529 175.288 174.600 0.266 0.000 1.149 136 S CA -1.174 57.144 58.200 0.196 0.000 0.837 136 S CB 2.013 65.460 63.200 0.411 0.000 1.124 136 S HN 0.447 nan 8.310 nan 0.000 0.465 137 R N -0.137 120.496 120.500 0.221 0.000 2.105 137 R HA -0.138 4.202 4.340 -0.001 0.000 0.239 137 R C 1.836 178.318 176.300 0.303 0.000 1.135 137 R CA 2.051 58.279 56.100 0.213 0.000 0.967 137 R CB -0.472 29.928 30.300 0.167 0.000 0.861 137 R HN 0.795 nan 8.270 nan 0.000 0.442 138 W N 0.845 122.270 121.300 0.207 0.000 2.290 138 W HA -0.339 4.322 4.660 0.001 0.000 0.328 138 W C 1.906 178.539 176.519 0.190 0.000 1.272 138 W CA 2.078 59.556 57.345 0.223 0.000 1.262 138 W CB -1.205 28.460 29.460 0.342 0.000 1.151 138 W HN 0.215 nan 8.180 nan 0.000 0.473 139 Y N 1.441 121.786 120.300 0.076 0.000 2.181 139 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 139 Y C 2.240 178.070 175.900 -0.118 0.000 1.146 139 Y CA 2.777 60.738 58.100 -0.231 0.000 1.164 139 Y CB -0.973 37.443 38.460 -0.073 0.000 0.982 139 Y HN 0.071 nan 8.280 nan 0.000 0.515 140 N N -0.750 118.013 118.700 0.105 0.000 2.270 140 N HA -0.166 4.574 4.740 -0.001 0.000 0.181 140 N C 1.708 177.183 175.510 -0.059 0.000 1.016 140 N CA 1.170 54.229 53.050 0.016 0.000 0.870 140 N CB -0.072 38.476 38.487 0.101 0.000 0.979 140 N HN 0.323 nan 8.380 nan 0.000 0.431 141 Q N -0.241 119.552 119.800 -0.010 0.000 2.049 141 Q HA -0.001 4.339 4.340 -0.001 0.000 0.198 141 Q C 0.650 176.604 176.000 -0.076 0.000 0.971 141 Q CA 1.272 57.068 55.803 -0.011 0.000 0.833 141 Q CB -0.355 28.423 28.738 0.067 0.000 0.896 141 Q HN 0.451 nan 8.270 nan 0.000 0.434 142 T N -2.035 112.431 114.554 -0.147 0.000 3.466 142 T HA 0.308 4.658 4.350 -0.001 0.000 0.297 142 T C -2.320 172.148 174.700 -0.387 0.000 1.640 142 T CA -1.666 60.317 62.100 -0.195 0.000 1.631 142 T CB 1.261 70.069 68.868 -0.101 0.000 0.928 142 T HN -0.109 nan 8.240 nan 0.000 0.688 143 P HA -0.139 nan 4.420 nan 0.000 0.215 143 P C 1.339 178.340 177.300 -0.499 0.000 1.157 143 P CA 1.271 63.953 63.100 -0.696 0.000 0.874 143 P CB 0.169 31.515 31.700 -0.589 0.000 0.790 144 N N -0.554 117.964 118.700 -0.303 0.000 2.142 144 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 144 N C 1.988 177.378 175.510 -0.201 0.000 1.023 144 N CA 0.867 53.787 53.050 -0.216 0.000 0.852 144 N CB -0.692 37.703 38.487 -0.154 0.000 0.998 144 N HN 0.199 nan 8.380 nan 0.000 0.424 145 R N 1.043 121.434 120.500 -0.183 0.000 2.066 145 R HA 0.015 4.355 4.340 -0.001 0.000 0.232 145 R C 1.996 178.207 176.300 -0.148 0.000 1.131 145 R CA 1.308 57.346 56.100 -0.103 0.000 0.955 145 R CB -0.213 30.081 30.300 -0.011 0.000 0.851 145 R HN 0.143 nan 8.270 nan 0.000 0.432 146 A N 1.393 123.972 122.820 -0.401 0.000 1.908 146 A HA -0.185 4.135 4.320 -0.001 0.000 0.218 146 A C 2.076 179.470 177.584 -0.317 0.000 1.181 146 A CA 1.664 53.249 52.037 -0.752 0.000 0.627 146 A CB -0.392 17.715 19.000 -1.489 0.000 0.818 146 A HN 0.352 nan 8.150 nan 0.000 0.445 147 K N -0.771 119.514 120.400 -0.192 0.000 2.103 147 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 147 K C 2.380 178.967 176.600 -0.022 0.000 1.048 147 K CA 1.399 57.676 56.287 -0.018 0.000 0.930 147 K CB -0.154 32.327 32.500 -0.033 0.000 0.716 147 K HN 0.403 nan 8.250 nan 0.000 0.444 148 R N 0.119 120.572 120.500 -0.078 0.000 2.062 148 R HA -0.098 4.242 4.340 -0.001 0.000 0.231 148 R C 2.276 178.647 176.300 0.118 0.000 1.136 148 R CA 1.339 57.380 56.100 -0.099 0.000 0.948 148 R CB -0.457 29.632 30.300 -0.353 0.000 0.845 148 R HN 0.023 nan 8.270 nan 0.000 0.430 149 V N 1.497 121.537 119.914 0.210 0.000 2.407 149 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 149 V C 2.258 178.511 176.094 0.265 0.000 1.055 149 V CA 1.659 64.159 62.300 0.334 0.000 1.049 149 V CB -0.347 31.767 31.823 0.484 0.000 0.662 149 V HN 0.299 nan 8.190 nan 0.000 0.455 150 I N -0.383 120.324 120.570 0.228 0.000 2.315 150 I HA -0.203 3.967 4.170 -0.001 0.000 0.248 150 I C 2.464 178.648 176.117 0.112 0.000 1.117 150 I CA 1.626 63.044 61.300 0.197 0.000 1.404 150 I CB -0.516 37.588 38.000 0.173 0.000 1.071 150 I HN 0.295 nan 8.210 nan 0.000 0.419 151 T N -0.108 114.495 114.554 0.081 0.000 2.857 151 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 151 T C 1.898 176.600 174.700 0.003 0.000 1.048 151 T CA 1.740 63.862 62.100 0.037 0.000 1.139 151 T CB -0.179 68.708 68.868 0.031 0.000 0.874 151 T HN 0.339 nan 8.240 nan 0.000 0.455 152 T N 1.867 116.447 114.554 0.043 0.000 2.788 152 T HA -0.011 4.338 4.350 -0.001 0.000 0.268 152 T C 2.314 176.920 174.700 -0.157 0.000 1.044 152 T CA 1.119 63.189 62.100 -0.050 0.000 1.139 152 T CB -0.364 68.534 68.868 0.050 0.000 0.867 152 T HN 0.412 nan 8.240 nan 0.000 0.454 153 A N 1.306 124.086 122.820 -0.067 0.000 1.929 153 A HA 0.025 4.344 4.320 -0.001 0.000 0.216 153 A C 2.300 179.776 177.584 -0.180 0.000 1.176 153 A CA 1.180 53.160 52.037 -0.095 0.000 0.628 153 A CB -0.437 18.595 19.000 0.053 0.000 0.816 153 A HN 0.357 nan 8.150 nan 0.000 0.444 154 R N -0.420 120.024 120.500 -0.093 0.000 2.073 154 R HA -0.113 4.227 4.340 -0.001 0.000 0.229 154 R C 2.316 178.445 176.300 -0.285 0.000 1.120 154 R CA 2.095 58.157 56.100 -0.065 0.000 0.967 154 R CB -0.281 30.037 30.300 0.031 0.000 0.862 154 R HN 0.638 nan 8.270 nan 0.000 0.436 155 T N -4.094 110.296 114.554 -0.273 0.000 3.040 155 T HA 0.160 4.510 4.350 -0.001 0.000 0.252 155 T C 1.367 175.839 174.700 -0.379 0.000 1.064 155 T CA 0.777 62.709 62.100 -0.280 0.000 1.110 155 T CB 0.462 69.240 68.868 -0.149 0.000 0.921 155 T HN 0.416 nan 8.240 nan 0.000 0.480 156 G N 1.580 110.111 108.800 -0.449 0.000 2.168 156 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.263 156 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.263 156 G C 0.310 174.965 174.900 -0.408 0.000 0.977 156 G CA 0.994 45.817 45.100 -0.462 0.000 0.659 156 G HN 1.292 nan 8.290 nan 0.000 0.533 157 T N -3.896 110.454 114.554 -0.340 0.000 2.940 157 T HA 0.576 4.926 4.350 -0.001 0.000 0.288 157 T C 0.332 174.880 174.700 -0.252 0.000 1.045 157 T CA -0.515 61.423 62.100 -0.270 0.000 1.018 157 T CB 1.437 70.244 68.868 -0.100 0.000 1.151 157 T HN 0.343 nan 8.240 nan 0.000 0.529 158 W N 0.724 122.037 121.300 0.021 0.000 3.269 158 W HA 0.262 4.922 4.660 0.000 0.000 0.413 158 W C 0.753 177.343 176.519 0.119 0.000 1.057 158 W CA -0.692 56.700 57.345 0.079 0.000 1.953 158 W CB 0.006 29.491 29.460 0.042 0.000 1.053 158 W HN 0.745 nan 8.180 nan 0.000 0.753 159 D N 1.114 121.654 120.400 0.233 0.000 2.092 159 D HA -0.239 4.401 4.640 -0.001 0.000 0.193 159 D C 2.295 178.686 176.300 0.152 0.000 0.994 159 D CA 1.964 56.061 54.000 0.161 0.000 0.828 159 D CB -0.835 40.012 40.800 0.079 0.000 0.963 159 D HN 0.165 nan 8.370 nan 0.000 0.450 160 A N -0.157 122.740 122.820 0.129 0.000 2.139 160 A HA -0.214 4.106 4.320 -0.001 0.000 0.221 160 A C 1.332 178.857 177.584 -0.098 0.000 1.159 160 A CA 1.214 53.243 52.037 -0.013 0.000 0.662 160 A CB -0.844 18.115 19.000 -0.069 0.000 0.796 160 A HN 0.332 nan 8.150 nan 0.000 0.463 161 Y N -0.706 119.673 120.300 0.132 0.000 2.485 161 Y HA 0.295 4.845 4.550 -0.001 0.000 0.260 161 Y C 0.926 176.859 175.900 0.056 0.000 1.173 161 Y CA -0.080 58.079 58.100 0.098 0.000 1.252 161 Y CB 0.156 38.685 38.460 0.114 0.000 1.123 161 Y HN 0.166 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.500 120.400 0.167 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.349 56.287 0.103 0.000 0.838 162 K CB 0.000 32.565 32.500 0.108 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543