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 1l69_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNAAKSRWYN 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 0.000 175.811 176.300 -0.815 0.000 1.140 1 M CA 0.000 54.802 55.300 -0.830 0.000 0.988 1 M CB 0.000 31.667 32.600 -1.555 0.000 1.302 2 N N 3.159 121.508 118.700 -0.585 0.000 2.629 2 N HA 0.541 5.280 4.740 -0.002 0.000 0.279 2 N C 0.143 175.512 175.510 -0.235 0.000 1.344 2 N CA -0.883 52.005 53.050 -0.270 0.000 0.789 2 N CB 0.455 38.914 38.487 -0.047 0.000 1.508 2 N HN 0.590 nan 8.380 nan 0.000 0.516 3 I N -0.322 120.203 120.570 -0.075 0.000 2.194 3 I HA -0.120 4.049 4.170 -0.002 0.000 0.246 3 I C 1.175 177.139 176.117 -0.255 0.000 1.093 3 I CA 1.506 62.705 61.300 -0.169 0.000 1.355 3 I CB -0.514 37.337 38.000 -0.248 0.000 1.046 3 I HN 0.601 nan 8.210 nan 0.000 0.413 4 F N 0.806 120.664 119.950 -0.154 0.000 2.113 4 F HA -0.156 4.371 4.527 -0.001 0.000 0.297 4 F C 2.492 178.320 175.800 0.047 0.000 1.103 4 F CA 1.759 59.694 58.000 -0.108 0.000 1.248 4 F CB -0.786 38.100 39.000 -0.191 0.000 0.999 4 F HN 0.106 nan 8.300 nan 0.000 0.475 5 E N -0.202 120.054 120.200 0.093 0.000 2.150 5 E HA -0.226 4.123 4.350 -0.002 0.000 0.193 5 E C 2.191 178.741 176.600 -0.084 0.000 0.985 5 E CA 1.051 57.445 56.400 -0.010 0.000 0.814 5 E CB -0.245 29.377 29.700 -0.131 0.000 0.752 5 E HN 0.418 nan 8.360 nan 0.000 0.466 6 M N 0.614 120.090 119.600 -0.207 0.000 2.067 6 M HA -0.166 4.314 4.480 -0.002 0.000 0.260 6 M C 2.065 178.300 176.300 -0.107 0.000 1.069 6 M CA 1.513 56.620 55.300 -0.320 0.000 1.117 6 M CB 0.027 32.394 32.600 -0.388 0.000 1.334 6 M HN 0.135 nan 8.290 nan 0.000 0.407 7 L N -0.409 120.781 121.223 -0.056 0.000 2.141 7 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 7 L C 2.576 179.409 176.870 -0.061 0.000 1.094 7 L CA 1.024 55.827 54.840 -0.062 0.000 0.763 7 L CB -0.590 41.362 42.059 -0.177 0.000 0.908 7 L HN 0.337 nan 8.230 nan 0.000 0.437 8 R N 0.791 121.300 120.500 0.015 0.000 2.115 8 R HA -0.107 4.232 4.340 -0.002 0.000 0.230 8 R C 2.048 178.335 176.300 -0.021 0.000 1.111 8 R CA 1.402 57.462 56.100 -0.068 0.000 0.976 8 R CB -0.321 29.992 30.300 0.022 0.000 0.870 8 R HN 0.255 nan 8.270 nan 0.000 0.445 9 I N 0.450 121.043 120.570 0.038 0.000 2.286 9 I HA -0.201 3.968 4.170 -0.002 0.000 0.245 9 I C 1.374 177.546 176.117 0.090 0.000 1.104 9 I CA 1.318 62.667 61.300 0.083 0.000 1.397 9 I CB -0.204 37.903 38.000 0.178 0.000 1.072 9 I HN 0.179 nan 8.210 nan 0.000 0.417 10 D N 0.302 120.775 120.400 0.121 0.000 2.183 10 D HA -0.111 4.528 4.640 -0.002 0.000 0.203 10 D C 2.072 178.418 176.300 0.076 0.000 0.969 10 D CA 0.983 55.056 54.000 0.121 0.000 0.842 10 D CB 0.041 40.947 40.800 0.177 0.000 0.957 10 D HN 0.309 nan 8.370 nan 0.000 0.484 11 E N -0.057 120.164 120.200 0.035 0.000 2.251 11 E HA 0.214 4.563 4.350 -0.002 0.000 0.194 11 E C 1.360 177.961 176.600 0.002 0.000 0.964 11 E CA 0.517 56.946 56.400 0.049 0.000 0.868 11 E CB 0.644 30.369 29.700 0.042 0.000 0.828 11 E HN 0.182 nan 8.360 nan 0.000 0.481 12 G N 1.483 110.254 108.800 -0.047 0.000 2.741 12 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.222 12 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.222 12 G C -0.998 173.849 174.900 -0.087 0.000 1.364 12 G CA -0.125 44.933 45.100 -0.070 0.000 0.866 12 G HN 0.175 nan 8.290 nan 0.000 0.555 13 L N 0.002 121.174 121.223 -0.084 0.000 2.409 13 L HA 0.892 5.231 4.340 -0.002 0.000 0.272 13 L C -0.099 176.738 176.870 -0.055 0.000 0.980 13 L CA -0.799 54.006 54.840 -0.058 0.000 0.826 13 L CB 1.733 43.764 42.059 -0.047 0.000 1.268 13 L HN 0.803 nan 8.230 nan 0.000 0.407 14 R N 5.727 126.228 120.500 0.002 0.000 2.538 14 R HA 0.460 4.799 4.340 -0.002 0.000 0.292 14 R C -0.118 176.249 176.300 0.111 0.000 1.008 14 R CA -0.689 55.417 56.100 0.010 0.000 0.896 14 R CB 1.835 32.042 30.300 -0.155 0.000 1.187 14 R HN 0.724 nan 8.270 nan 0.000 0.440 15 L N 1.381 122.651 121.223 0.077 0.000 2.591 15 L HA 0.177 4.516 4.340 -0.002 0.000 0.228 15 L C 0.450 177.381 176.870 0.102 0.000 1.133 15 L CA 0.486 55.375 54.840 0.082 0.000 0.880 15 L CB -0.227 41.861 42.059 0.049 0.000 1.033 15 L HN 0.364 nan 8.230 nan 0.000 0.450 16 K N 0.677 121.163 120.400 0.143 0.000 2.422 16 K HA 0.440 4.759 4.320 -0.002 0.000 0.251 16 K C -0.248 176.486 176.600 0.224 0.000 0.933 16 K CA -0.638 55.734 56.287 0.142 0.000 0.798 16 K CB 1.728 34.289 32.500 0.101 0.000 1.238 16 K HN -0.122 nan 8.250 nan 0.000 0.428 17 I N 4.880 125.543 120.570 0.156 0.000 3.017 17 I HA -0.080 4.090 4.170 -0.002 0.000 0.310 17 I C -0.135 176.129 176.117 0.246 0.000 1.220 17 I CA 0.779 62.165 61.300 0.143 0.000 1.450 17 I CB -0.297 37.748 38.000 0.075 0.000 1.317 17 I HN 0.694 nan 8.210 nan 0.000 0.570 18 Y N 3.710 124.112 120.300 0.170 0.000 2.705 18 Y HA 0.622 5.171 4.550 -0.002 0.000 0.332 18 Y C -1.358 174.613 175.900 0.119 0.000 1.221 18 Y CA -1.569 56.610 58.100 0.131 0.000 1.059 18 Y CB 0.986 39.490 38.460 0.073 0.000 1.298 18 Y HN 0.267 nan 8.280 nan 0.000 0.459 19 K N 1.995 122.488 120.400 0.154 0.000 2.159 19 K HA 0.262 4.581 4.320 -0.002 0.000 0.266 19 K C -1.027 175.642 176.600 0.115 0.000 0.975 19 K CA -0.862 55.391 56.287 -0.057 0.000 0.865 19 K CB 1.348 33.763 32.500 -0.143 0.000 1.087 19 K HN 0.832 nan 8.250 nan 0.000 0.446 20 D N 0.247 120.633 120.400 -0.024 0.000 2.447 20 D HA -0.070 4.569 4.640 -0.002 0.000 0.265 20 D C 1.168 177.474 176.300 0.010 0.000 1.250 20 D CA -0.279 53.774 54.000 0.089 0.000 1.046 20 D CB 0.236 41.074 40.800 0.062 0.000 1.095 20 D HN 0.543 nan 8.370 nan 0.000 0.555 21 T N -2.709 111.861 114.554 0.027 0.000 2.977 21 T HA -0.121 4.228 4.350 -0.002 0.000 0.271 21 T C 0.991 175.632 174.700 -0.097 0.000 1.105 21 T CA 0.911 63.001 62.100 -0.018 0.000 1.116 21 T CB -0.256 68.618 68.868 0.011 0.000 0.878 21 T HN 0.402 nan 8.240 nan 0.000 0.509 22 E N 0.446 120.534 120.200 -0.186 0.000 2.474 22 E HA 0.248 4.597 4.350 -0.002 0.000 0.194 22 E C 1.691 177.937 176.600 -0.591 0.000 1.041 22 E CA 0.613 56.789 56.400 -0.374 0.000 0.874 22 E CB 0.338 29.749 29.700 -0.482 0.000 0.914 22 E HN 0.730 nan 8.360 nan 0.000 0.498 23 G N 0.988 109.520 108.800 -0.446 0.000 2.179 23 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.220 23 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.220 23 G C 0.042 174.677 174.900 -0.442 0.000 0.990 23 G CA -0.057 44.794 45.100 -0.414 0.000 0.646 23 G HN 0.263 nan 8.290 nan 0.000 0.517 24 Y N -0.288 119.889 120.300 -0.205 0.000 2.301 24 Y HA 0.558 5.107 4.550 -0.002 0.000 0.328 24 Y C 0.936 176.656 175.900 -0.300 0.000 1.242 24 Y CA -1.135 56.818 58.100 -0.245 0.000 1.323 24 Y CB 0.564 38.951 38.460 -0.122 0.000 1.266 24 Y HN 0.139 nan 8.280 nan 0.000 0.527 25 Y N 1.576 121.920 120.300 0.073 0.000 2.537 25 Y HA 0.172 4.721 4.550 -0.002 0.000 0.339 25 Y C 0.375 176.181 175.900 -0.157 0.000 1.066 25 Y CA 0.180 58.242 58.100 -0.064 0.000 1.357 25 Y CB 0.411 38.855 38.460 -0.026 0.000 1.175 25 Y HN 0.569 nan 8.280 nan 0.000 0.525 26 T N 4.783 119.209 114.554 -0.213 0.000 2.865 26 T HA 0.704 5.053 4.350 -0.002 0.000 0.294 26 T C -1.299 173.161 174.700 -0.398 0.000 1.119 26 T CA -0.728 61.142 62.100 -0.384 0.000 1.007 26 T CB 2.193 70.682 68.868 -0.631 0.000 1.225 26 T HN 0.515 nan 8.240 nan 0.000 0.515 27 I N -0.613 119.900 120.570 -0.095 0.000 3.066 27 I HA 0.565 4.734 4.170 -0.002 0.000 0.307 27 I C 0.506 176.781 176.117 0.262 0.000 1.366 27 I CA 0.393 61.780 61.300 0.145 0.000 0.972 27 I CB 1.550 39.627 38.000 0.129 0.000 1.307 27 I HN 0.922 nan 8.210 nan 0.000 0.470 28 G N 4.388 113.342 108.800 0.256 0.000 2.583 28 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.292 28 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.292 28 G C -0.076 174.921 174.900 0.163 0.000 1.203 28 G CA 0.431 45.636 45.100 0.176 0.000 0.987 28 G HN 0.788 nan 8.290 nan 0.000 0.554 29 I N 2.638 123.257 120.570 0.083 0.000 2.325 29 I HA 0.484 4.653 4.170 -0.002 0.000 0.285 29 I C 1.404 177.620 176.117 0.165 0.000 1.128 29 I CA 0.966 62.231 61.300 -0.059 0.000 1.261 29 I CB 0.274 37.914 38.000 -0.600 0.000 1.529 29 I HN 1.789 nan 8.210 nan 0.000 0.557 30 G N 2.441 111.410 108.800 0.281 0.000 2.160 30 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.251 30 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.251 30 G C 0.251 175.276 174.900 0.209 0.000 1.008 30 G CA -0.046 45.252 45.100 0.329 0.000 0.724 30 G HN 0.698 nan 8.290 nan 0.000 0.514 31 H N -0.046 119.097 119.070 0.121 0.000 3.067 31 H HA 0.483 5.038 4.556 -0.002 0.000 0.265 31 H C 0.826 176.146 175.328 -0.014 0.000 1.234 31 H CA -0.784 55.288 56.048 0.040 0.000 1.452 31 H CB 0.039 29.848 29.762 0.078 0.000 1.527 31 H HN 0.360 nan 8.280 nan 0.000 0.486 32 L N 5.453 126.430 121.223 -0.411 0.000 2.584 32 L HA -0.033 4.306 4.340 -0.002 0.000 0.272 32 L C -0.037 176.619 176.870 -0.356 0.000 1.195 32 L CA 0.677 55.340 54.840 -0.296 0.000 0.920 32 L CB 0.076 41.992 42.059 -0.238 0.000 1.173 32 L HN 0.836 nan 8.230 nan 0.000 0.489 33 L N 3.141 124.271 121.223 -0.155 0.000 2.200 33 L HA 0.230 4.569 4.340 -0.002 0.000 0.200 33 L C 0.847 177.678 176.870 -0.065 0.000 1.072 33 L CA 0.755 55.548 54.840 -0.077 0.000 0.787 33 L CB -0.022 42.049 42.059 0.021 0.000 0.957 33 L HN 0.786 nan 8.230 nan 0.000 0.459 34 T N -1.655 112.878 114.554 -0.034 0.000 2.942 34 T HA 0.221 4.570 4.350 -0.002 0.000 0.327 34 T C -0.413 174.224 174.700 -0.106 0.000 1.360 34 T CA -0.640 61.427 62.100 -0.055 0.000 1.055 34 T CB 1.589 70.459 68.868 0.004 0.000 1.261 34 T HN -0.017 nan 8.240 nan 0.000 0.485 35 K N 1.395 121.635 120.400 -0.266 0.000 2.417 35 K HA 0.208 4.527 4.320 -0.002 0.000 0.196 35 K C 0.735 177.269 176.600 -0.109 0.000 1.023 35 K CA -0.136 55.830 56.287 -0.536 0.000 1.122 35 K CB 0.409 32.455 32.500 -0.756 0.000 0.850 35 K HN 0.452 nan 8.250 nan 0.000 0.521 36 S N 1.374 117.087 115.700 0.022 0.000 2.565 36 S HA 0.197 4.666 4.470 -0.002 0.000 0.274 36 S C -1.951 172.784 174.600 0.226 0.000 1.309 36 S CA -1.489 56.768 58.200 0.095 0.000 1.043 36 S CB 0.947 64.179 63.200 0.053 0.000 0.939 36 S HN -0.110 nan 8.310 nan 0.000 0.504 37 P HA 0.069 nan 4.420 nan 0.000 0.239 37 P C 0.008 177.495 177.300 0.311 0.000 1.184 37 P CA 0.376 63.621 63.100 0.241 0.000 0.760 37 P CB 0.018 31.800 31.700 0.137 0.000 0.884 38 S N 0.246 116.060 115.700 0.190 0.000 2.452 38 S HA 0.182 4.651 4.470 -0.002 0.000 0.284 38 S C 0.992 175.489 174.600 -0.172 0.000 1.171 38 S CA -0.685 57.547 58.200 0.053 0.000 1.064 38 S CB 0.080 63.287 63.200 0.011 0.000 0.967 38 S HN -0.103 nan 8.310 nan 0.000 0.484 39 L N 5.881 126.930 121.223 -0.290 0.000 2.353 39 L HA 0.055 4.394 4.340 -0.002 0.000 0.220 39 L C 1.623 178.286 176.870 -0.345 0.000 1.133 39 L CA 1.684 56.156 54.840 -0.613 0.000 0.798 39 L CB -0.445 41.409 42.059 -0.341 0.000 0.922 39 L HN 0.638 nan 8.230 nan 0.000 0.445 40 N N -0.245 118.344 118.700 -0.184 0.000 2.290 40 N HA 0.027 4.766 4.740 -0.002 0.000 0.179 40 N C 1.828 177.277 175.510 -0.102 0.000 1.016 40 N CA 1.164 54.145 53.050 -0.115 0.000 0.871 40 N CB -0.141 38.309 38.487 -0.063 0.000 0.987 40 N HN 0.470 nan 8.380 nan 0.000 0.431 41 A N 1.176 123.939 122.820 -0.095 0.000 1.933 41 A HA 0.049 4.368 4.320 -0.002 0.000 0.218 41 A C 2.340 179.875 177.584 -0.081 0.000 1.175 41 A CA 1.747 53.747 52.037 -0.063 0.000 0.628 41 A CB -0.625 18.358 19.000 -0.029 0.000 0.814 41 A HN 0.288 nan 8.150 nan 0.000 0.444 42 A N -0.071 122.655 122.820 -0.157 0.000 1.902 42 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 42 A C 2.079 179.593 177.584 -0.117 0.000 1.181 42 A CA 1.831 53.772 52.037 -0.161 0.000 0.623 42 A CB -0.399 18.382 19.000 -0.366 0.000 0.818 42 A HN 0.525 nan 8.150 nan 0.000 0.443 43 K N -0.251 120.067 120.400 -0.136 0.000 2.211 43 K HA -0.079 4.241 4.320 -0.002 0.000 0.203 43 K C 2.381 178.953 176.600 -0.046 0.000 1.050 43 K CA 1.236 57.474 56.287 -0.081 0.000 0.945 43 K CB -0.123 32.330 32.500 -0.079 0.000 0.732 43 K HN 0.494 nan 8.250 nan 0.000 0.451 44 S N 0.904 116.576 115.700 -0.047 0.000 2.357 44 S HA -0.120 4.349 4.470 -0.002 0.000 0.221 44 S C 1.824 176.416 174.600 -0.014 0.000 1.031 44 S CA 0.888 59.072 58.200 -0.028 0.000 0.982 44 S CB -0.060 63.123 63.200 -0.029 0.000 0.853 44 S HN 0.152 nan 8.310 nan 0.000 0.458 45 E N 1.063 121.255 120.200 -0.014 0.000 2.085 45 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 45 E C 2.101 178.716 176.600 0.025 0.000 0.994 45 E CA 1.145 57.548 56.400 0.005 0.000 0.801 45 E CB -0.716 28.986 29.700 0.003 0.000 0.743 45 E HN 0.500 nan 8.360 nan 0.000 0.453 46 L N 1.913 123.148 121.223 0.020 0.000 2.042 46 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 46 L C 1.527 178.408 176.870 0.018 0.000 1.076 46 L CA 1.963 56.821 54.840 0.031 0.000 0.749 46 L CB -0.440 41.630 42.059 0.020 0.000 0.893 46 L HN -0.047 nan 8.230 nan 0.000 0.432 47 D N -0.710 119.694 120.400 0.006 0.000 2.194 47 D HA -0.178 4.461 4.640 -0.002 0.000 0.204 47 D C 2.052 178.355 176.300 0.004 0.000 0.964 47 D CA 1.102 55.104 54.000 0.003 0.000 0.846 47 D CB 0.016 40.815 40.800 -0.002 0.000 0.962 47 D HN 0.461 nan 8.370 nan 0.000 0.490 48 K N 1.234 121.638 120.400 0.007 0.000 2.026 48 K HA -0.089 4.230 4.320 -0.002 0.000 0.208 48 K C 2.053 178.660 176.600 0.012 0.000 1.048 48 K CA 1.312 57.604 56.287 0.008 0.000 0.929 48 K CB -0.016 32.489 32.500 0.009 0.000 0.713 48 K HN -0.024 nan 8.250 nan 0.000 0.439 49 A N 1.160 123.993 122.820 0.021 0.000 1.902 49 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 49 A C 1.993 179.571 177.584 -0.011 0.000 1.181 49 A CA 1.382 53.427 52.037 0.013 0.000 0.623 49 A CB -0.352 18.667 19.000 0.032 0.000 0.818 49 A HN 0.355 nan 8.150 nan 0.000 0.443 50 I N -1.831 118.736 120.570 -0.006 0.000 3.035 50 I HA 0.129 4.298 4.170 -0.002 0.000 0.271 50 I C 1.754 177.869 176.117 -0.003 0.000 1.190 50 I CA 1.335 62.630 61.300 -0.008 0.000 1.472 50 I CB -1.243 36.755 38.000 -0.002 0.000 1.116 50 I HN 0.524 nan 8.210 nan 0.000 0.443 51 G N 2.983 111.783 108.800 -0.000 0.000 2.149 51 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.235 51 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.235 51 G C 0.354 175.254 174.900 0.001 0.000 1.018 51 G CA 0.500 45.600 45.100 0.000 0.000 0.728 51 G HN 0.598 nan 8.290 nan 0.000 0.508 52 R N -2.022 118.479 120.500 0.001 0.000 2.747 52 R HA 0.505 4.844 4.340 -0.002 0.000 0.272 52 R C -1.207 175.093 176.300 0.001 0.000 1.032 52 R CA -0.950 55.151 56.100 0.001 0.000 0.896 52 R CB 0.163 30.465 30.300 0.002 0.000 1.253 52 R HN 0.008 nan 8.270 nan 0.000 0.461 53 N N -0.149 118.551 118.700 0.001 0.000 2.401 53 N HA 0.210 4.949 4.740 -0.002 0.000 0.255 53 N C -0.262 175.249 175.510 0.002 0.000 1.110 53 N CA -0.208 52.842 53.050 -0.000 0.000 0.949 53 N CB 0.863 39.349 38.487 -0.001 0.000 1.110 53 N HN 0.501 nan 8.380 nan 0.000 0.490 54 C N 1.389 120.690 119.300 0.002 0.000 2.609 54 C HA 0.279 4.738 4.460 -0.002 0.000 0.305 54 C C 0.696 175.690 174.990 0.006 0.000 1.319 54 C CA -0.318 58.704 59.018 0.006 0.000 1.793 54 C CB -1.228 26.517 27.740 0.010 0.000 2.260 54 C HN 0.925 nan 8.230 nan 0.000 0.535 55 N N 0.416 119.116 118.700 -0.001 0.000 2.681 55 N HA -0.118 4.621 4.740 -0.002 0.000 0.259 55 N C 0.741 176.253 175.510 0.002 0.000 1.066 55 N CA 1.116 54.164 53.050 -0.003 0.000 0.717 55 N CB -1.246 37.241 38.487 -0.000 0.000 0.885 55 N HN 0.854 nan 8.380 nan 0.000 0.547 56 G N -1.335 107.464 108.800 -0.001 0.000 2.256 56 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.279 56 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.279 56 G C 0.067 174.986 174.900 0.033 0.000 0.998 56 G CA 0.850 45.956 45.100 0.010 0.000 0.720 56 G HN 0.920 nan 8.290 nan 0.000 0.521 57 V N 1.173 121.105 119.914 0.030 0.000 2.709 57 V HA 0.762 4.881 4.120 -0.002 0.000 0.308 57 V C 0.357 176.472 176.094 0.034 0.000 1.062 57 V CA -0.459 61.864 62.300 0.038 0.000 0.901 57 V CB 1.981 33.822 31.823 0.030 0.000 1.003 57 V HN 0.616 nan 8.190 nan 0.000 0.425 58 I N 0.795 121.390 120.570 0.042 0.000 3.145 58 I HA 0.862 5.031 4.170 -0.002 0.000 0.313 58 I C 0.161 176.298 176.117 0.034 0.000 1.122 58 I CA -0.692 60.629 61.300 0.035 0.000 0.987 58 I CB 2.505 40.529 38.000 0.039 0.000 1.236 58 I HN 0.647 nan 8.210 nan 0.000 0.453 59 T N -1.034 113.536 114.554 0.027 0.000 2.874 59 T HA 0.289 4.638 4.350 -0.002 0.000 0.281 59 T C 0.799 175.517 174.700 0.030 0.000 0.994 59 T CA -0.445 61.669 62.100 0.024 0.000 1.015 59 T CB 1.772 70.651 68.868 0.018 0.000 1.028 59 T HN 0.902 nan 8.240 nan 0.000 0.523 60 K N 0.325 120.741 120.400 0.026 0.000 2.044 60 K HA -0.198 4.121 4.320 -0.002 0.000 0.210 60 K C 1.496 178.118 176.600 0.037 0.000 1.049 60 K CA 2.136 58.441 56.287 0.030 0.000 0.927 60 K CB -0.395 32.118 32.500 0.022 0.000 0.713 60 K HN 0.656 nan 8.250 nan 0.000 0.443 61 D N 0.577 120.994 120.400 0.028 0.000 2.123 61 D HA -0.156 4.483 4.640 -0.002 0.000 0.196 61 D C 1.724 178.043 176.300 0.033 0.000 0.992 61 D CA 1.343 55.358 54.000 0.026 0.000 0.833 61 D CB -0.075 40.733 40.800 0.014 0.000 0.954 61 D HN 0.373 nan 8.370 nan 0.000 0.455 62 E N 0.167 120.384 120.200 0.029 0.000 2.110 62 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 62 E C 2.058 178.681 176.600 0.039 0.000 0.988 62 E CA 0.959 57.374 56.400 0.026 0.000 0.804 62 E CB -0.060 29.651 29.700 0.019 0.000 0.745 62 E HN 0.221 nan 8.360 nan 0.000 0.458 63 A N 1.108 123.962 122.820 0.055 0.000 1.969 63 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 63 A C 1.846 179.513 177.584 0.138 0.000 1.169 63 A CA 1.321 53.407 52.037 0.081 0.000 0.635 63 A CB -0.248 18.796 19.000 0.072 0.000 0.810 63 A HN 0.141 nan 8.150 nan 0.000 0.445 64 E N -0.728 119.552 120.200 0.133 0.000 2.158 64 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 64 E C 1.999 178.703 176.600 0.174 0.000 0.982 64 E CA 1.035 57.553 56.400 0.197 0.000 0.823 64 E CB -0.024 29.753 29.700 0.127 0.000 0.766 64 E HN 0.640 nan 8.360 nan 0.000 0.468 65 K N 0.993 121.451 120.400 0.097 0.000 2.057 65 K HA -0.116 4.203 4.320 -0.002 0.000 0.206 65 K C 1.970 178.617 176.600 0.078 0.000 1.050 65 K CA 0.899 57.225 56.287 0.065 0.000 0.935 65 K CB 0.002 32.519 32.500 0.028 0.000 0.715 65 K HN 0.045 nan 8.250 nan 0.000 0.439 66 L N 0.045 121.304 121.223 0.060 0.000 2.046 66 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 66 L C 2.361 179.355 176.870 0.208 0.000 1.077 66 L CA 1.371 56.213 54.840 0.004 0.000 0.747 66 L CB -0.487 41.463 42.059 -0.182 0.000 0.896 66 L HN 0.258 nan 8.230 nan 0.000 0.432 67 F N 1.044 121.076 119.950 0.136 0.000 2.134 67 F HA -0.264 4.262 4.527 -0.002 0.000 0.299 67 F C 2.455 178.439 175.800 0.306 0.000 1.097 67 F CA 1.178 59.332 58.000 0.258 0.000 1.264 67 F CB -0.004 39.142 39.000 0.244 0.000 1.001 67 F HN 0.171 nan 8.300 nan 0.000 0.479 68 N N 0.702 119.546 118.700 0.240 0.000 2.104 68 N HA -0.214 4.525 4.740 -0.002 0.000 0.190 68 N C 1.660 177.260 175.510 0.150 0.000 1.024 68 N CA 1.607 54.762 53.050 0.175 0.000 0.853 68 N CB -0.576 37.954 38.487 0.072 0.000 1.008 68 N HN 0.531 nan 8.380 nan 0.000 0.424 69 Q N 0.369 120.251 119.800 0.137 0.000 2.050 69 Q HA -0.115 4.224 4.340 -0.002 0.000 0.202 69 Q C 1.133 177.214 176.000 0.135 0.000 0.980 69 Q CA 1.191 57.059 55.803 0.108 0.000 0.840 69 Q CB -0.065 28.718 28.738 0.075 0.000 0.898 69 Q HN 0.351 nan 8.270 nan 0.000 0.424 70 D N 0.050 120.583 120.400 0.221 0.000 2.144 70 D HA -0.120 4.519 4.640 -0.002 0.000 0.199 70 D C 1.981 178.446 176.300 0.275 0.000 0.984 70 D CA 0.933 55.091 54.000 0.265 0.000 0.834 70 D CB -0.123 40.917 40.800 0.401 0.000 0.955 70 D HN 0.062 nan 8.370 nan 0.000 0.465 71 V N 0.884 120.925 119.914 0.211 0.000 2.379 71 V HA -0.206 3.913 4.120 -0.002 0.000 0.245 71 V C 2.115 178.211 176.094 0.003 0.000 1.044 71 V CA 1.693 63.998 62.300 0.008 0.000 1.036 71 V CB -0.439 31.105 31.823 -0.466 0.000 0.664 71 V HN 0.070 nan 8.190 nan 0.000 0.453 72 D N 0.447 120.870 120.400 0.038 0.000 2.092 72 D HA -0.171 4.468 4.640 -0.002 0.000 0.193 72 D C 2.153 178.465 176.300 0.019 0.000 0.994 72 D CA 1.680 55.700 54.000 0.032 0.000 0.828 72 D CB -0.197 40.634 40.800 0.051 0.000 0.963 72 D HN 0.341 nan 8.370 nan 0.000 0.450 73 A N 0.506 123.348 122.820 0.037 0.000 1.883 73 A HA -0.074 4.245 4.320 -0.002 0.000 0.217 73 A C 2.384 179.971 177.584 0.005 0.000 1.186 73 A CA 2.616 54.665 52.037 0.021 0.000 0.624 73 A CB -1.224 17.796 19.000 0.034 0.000 0.822 73 A HN 0.348 nan 8.150 nan 0.000 0.444 74 A N -0.653 122.184 122.820 0.029 0.000 1.877 74 A HA -0.010 4.309 4.320 -0.002 0.000 0.216 74 A C 2.256 179.816 177.584 -0.040 0.000 1.186 74 A CA 1.859 53.907 52.037 0.017 0.000 0.620 74 A CB -1.076 17.982 19.000 0.098 0.000 0.822 74 A HN 0.431 nan 8.150 nan 0.000 0.443 75 V N 0.109 119.991 119.914 -0.052 0.000 2.255 75 V HA -0.318 3.801 4.120 -0.002 0.000 0.247 75 V C 2.662 178.668 176.094 -0.146 0.000 1.051 75 V CA 2.444 64.670 62.300 -0.124 0.000 1.018 75 V CB -0.862 30.910 31.823 -0.085 0.000 0.641 75 V HN 0.539 nan 8.190 nan 0.000 0.445 76 R N 0.004 120.456 120.500 -0.081 0.000 2.120 76 R HA -0.088 4.251 4.340 -0.002 0.000 0.234 76 R C 2.465 178.720 176.300 -0.075 0.000 1.123 76 R CA 1.301 57.359 56.100 -0.070 0.000 0.975 76 R CB -0.795 29.484 30.300 -0.036 0.000 0.866 76 R HN 0.615 nan 8.270 nan 0.000 0.446 77 G N 1.288 110.048 108.800 -0.066 0.000 2.421 77 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 77 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 77 G C 1.423 176.274 174.900 -0.083 0.000 1.171 77 G CA 0.637 45.701 45.100 -0.059 0.000 0.775 77 G HN 0.159 nan 8.290 nan 0.000 0.543 78 I N 0.475 120.968 120.570 -0.128 0.000 2.208 78 I HA -0.138 4.031 4.170 -0.002 0.000 0.245 78 I C 2.539 178.553 176.117 -0.171 0.000 1.097 78 I CA 0.787 61.987 61.300 -0.168 0.000 1.363 78 I CB -0.093 37.721 38.000 -0.309 0.000 1.051 78 I HN 0.112 nan 8.210 nan 0.000 0.413 79 L N -0.269 120.835 121.223 -0.198 0.000 2.376 79 L HA -0.095 4.245 4.340 -0.002 0.000 0.219 79 L C 2.300 179.128 176.870 -0.069 0.000 1.133 79 L CA 0.845 55.601 54.840 -0.140 0.000 0.816 79 L CB -0.396 41.583 42.059 -0.133 0.000 0.933 79 L HN 0.159 nan 8.230 nan 0.000 0.449 80 R N -0.731 119.732 120.500 -0.061 0.000 2.334 80 R HA 0.094 4.433 4.340 -0.002 0.000 0.212 80 R C 0.496 176.779 176.300 -0.028 0.000 0.897 80 R CA -0.145 55.934 56.100 -0.036 0.000 1.056 80 R CB 0.258 30.538 30.300 -0.033 0.000 1.046 80 R HN 0.200 nan 8.270 nan 0.000 0.513 81 N N 0.341 119.022 118.700 -0.032 0.000 2.426 81 N HA 0.106 4.845 4.740 -0.002 0.000 0.275 81 N C 0.235 175.739 175.510 -0.009 0.000 1.019 81 N CA 0.075 53.113 53.050 -0.020 0.000 0.941 81 N CB 1.858 40.331 38.487 -0.024 0.000 1.123 81 N HN 0.022 nan 8.380 nan 0.000 0.486 82 A N 3.858 126.676 122.820 -0.003 0.000 2.119 82 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 82 A C 1.854 179.443 177.584 0.008 0.000 1.153 82 A CA 1.237 53.276 52.037 0.003 0.000 0.692 82 A CB 0.082 19.083 19.000 0.002 0.000 0.799 82 A HN 0.692 nan 8.150 nan 0.000 0.458 83 K N -0.817 119.588 120.400 0.008 0.000 2.242 83 K HA 0.313 4.632 4.320 -0.002 0.000 0.200 83 K C 1.617 178.229 176.600 0.020 0.000 1.050 83 K CA 0.459 56.754 56.287 0.013 0.000 0.981 83 K CB -0.035 32.472 32.500 0.013 0.000 0.795 83 K HN 0.434 nan 8.250 nan 0.000 0.477 84 L N 0.317 121.550 121.223 0.016 0.000 2.145 84 L HA 0.035 4.374 4.340 -0.002 0.000 0.201 84 L C 2.323 179.227 176.870 0.056 0.000 1.075 84 L CA 0.743 55.600 54.840 0.028 0.000 0.773 84 L CB -0.304 41.756 42.059 0.003 0.000 0.936 84 L HN 0.083 nan 8.230 nan 0.000 0.451 85 K N 0.647 121.066 120.400 0.031 0.000 2.089 85 K HA -0.198 4.121 4.320 -0.002 0.000 0.210 85 K C -0.632 176.033 176.600 0.108 0.000 1.048 85 K CA 1.752 58.072 56.287 0.056 0.000 0.926 85 K CB -0.703 31.809 32.500 0.020 0.000 0.714 85 K HN 0.195 nan 8.250 nan 0.000 0.448 86 P HA -0.088 nan 4.420 nan 0.000 0.217 86 P C 1.452 178.803 177.300 0.084 0.000 1.151 86 P CA 0.864 64.006 63.100 0.070 0.000 0.828 86 P CB 0.025 31.749 31.700 0.040 0.000 0.788 87 V N -1.026 118.944 119.914 0.092 0.000 2.295 87 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 87 V C 2.430 178.606 176.094 0.138 0.000 1.049 87 V CA 1.710 64.066 62.300 0.093 0.000 1.024 87 V CB -1.525 30.343 31.823 0.075 0.000 0.648 87 V HN -0.000 nan 8.190 nan 0.000 0.447 88 Y N 1.421 121.746 120.300 0.042 0.000 2.070 88 Y HA -0.299 4.249 4.550 -0.003 0.000 0.280 88 Y C 2.555 178.483 175.900 0.047 0.000 1.148 88 Y CA 2.248 60.377 58.100 0.049 0.000 1.125 88 Y CB -0.347 38.134 38.460 0.035 0.000 0.975 88 Y HN 0.277 nan 8.280 nan 0.000 0.492 89 D N -0.623 119.899 120.400 0.204 0.000 2.158 89 D HA -0.210 4.429 4.640 -0.002 0.000 0.197 89 D C 2.372 178.691 176.300 0.032 0.000 0.995 89 D CA 1.791 55.855 54.000 0.107 0.000 0.846 89 D CB -0.586 40.278 40.800 0.107 0.000 0.941 89 D HN 0.473 nan 8.370 nan 0.000 0.456 90 S N -0.653 115.073 115.700 0.043 0.000 2.515 90 S HA -0.025 4.444 4.470 -0.002 0.000 0.231 90 S C 0.996 175.621 174.600 0.042 0.000 0.987 90 S CA 0.024 58.247 58.200 0.038 0.000 0.936 90 S CB -0.136 63.091 63.200 0.045 0.000 0.766 90 S HN 0.106 nan 8.310 nan 0.000 0.528 91 L N 2.437 123.657 121.223 -0.006 0.000 2.387 91 L HA 0.432 4.772 4.340 -0.002 0.000 0.266 91 L C 0.522 177.346 176.870 -0.075 0.000 1.059 91 L CA -1.099 53.745 54.840 0.006 0.000 0.801 91 L CB 0.702 42.751 42.059 -0.016 0.000 1.223 91 L HN 0.337 nan 8.230 nan 0.000 0.456 92 D N 0.752 121.112 120.400 -0.066 0.000 2.384 92 D HA 0.048 4.687 4.640 -0.002 0.000 0.244 92 D C 0.782 176.984 176.300 -0.164 0.000 1.251 92 D CA -0.064 53.872 54.000 -0.107 0.000 0.961 92 D CB 1.360 42.092 40.800 -0.113 0.000 1.116 92 D HN 0.580 nan 8.370 nan 0.000 0.484 93 A N 0.617 123.354 122.820 -0.138 0.000 1.933 93 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 93 A C 2.348 179.828 177.584 -0.173 0.000 1.175 93 A CA 1.424 53.385 52.037 -0.126 0.000 0.628 93 A CB -0.764 18.208 19.000 -0.047 0.000 0.814 93 A HN 0.436 nan 8.150 nan 0.000 0.444 94 V N -0.109 119.636 119.914 -0.282 0.000 2.283 94 V HA -0.209 3.910 4.120 -0.002 0.000 0.243 94 V C 2.558 178.349 176.094 -0.505 0.000 1.039 94 V CA 1.961 63.936 62.300 -0.542 0.000 1.016 94 V CB -0.805 30.552 31.823 -0.776 0.000 0.650 94 V HN 0.518 nan 8.190 nan 0.000 0.449 95 R N -0.044 120.228 120.500 -0.380 0.000 2.105 95 R HA -0.163 4.176 4.340 -0.002 0.000 0.239 95 R C 2.482 178.698 176.300 -0.139 0.000 1.135 95 R CA 1.434 57.384 56.100 -0.250 0.000 0.967 95 R CB -0.416 29.811 30.300 -0.122 0.000 0.861 95 R HN 0.468 nan 8.270 nan 0.000 0.442 96 R N -0.039 120.353 120.500 -0.179 0.000 2.105 96 R HA -0.142 4.197 4.340 -0.002 0.000 0.239 96 R C 2.378 178.665 176.300 -0.022 0.000 1.135 96 R CA 1.474 57.466 56.100 -0.180 0.000 0.967 96 R CB -0.418 29.628 30.300 -0.423 0.000 0.861 96 R HN 0.277 nan 8.270 nan 0.000 0.442 97 C N -0.247 118.992 119.300 -0.102 0.000 2.425 97 C HA -0.055 4.404 4.460 -0.002 0.000 0.277 97 C C 2.877 177.795 174.990 -0.119 0.000 1.280 97 C CA 0.728 59.713 59.018 -0.055 0.000 1.744 97 C CB -0.849 26.891 27.740 0.001 0.000 1.989 97 C HN 0.597 nan 8.230 nan 0.000 0.491 98 A N -0.176 122.466 122.820 -0.298 0.000 1.933 98 A HA -0.127 4.192 4.320 -0.002 0.000 0.218 98 A C 2.007 179.444 177.584 -0.244 0.000 1.175 98 A CA 1.531 53.256 52.037 -0.519 0.000 0.628 98 A CB -0.545 17.613 19.000 -1.404 0.000 0.814 98 A HN 0.502 nan 8.150 nan 0.000 0.444 99 L N -0.241 121.014 121.223 0.055 0.000 2.156 99 L HA 0.044 4.383 4.340 -0.002 0.000 0.208 99 L C 2.117 179.064 176.870 0.128 0.000 1.095 99 L CA 1.344 56.333 54.840 0.249 0.000 0.770 99 L CB -0.305 41.966 42.059 0.355 0.000 0.914 99 L HN 0.415 nan 8.230 nan 0.000 0.439 100 I N -0.366 120.274 120.570 0.116 0.000 2.394 100 I HA -0.266 3.903 4.170 -0.002 0.000 0.251 100 I C 2.293 178.456 176.117 0.077 0.000 1.136 100 I CA 1.039 62.389 61.300 0.082 0.000 1.425 100 I CB -0.565 37.470 38.000 0.058 0.000 1.079 100 I HN 0.428 nan 8.210 nan 0.000 0.425 101 N N 1.546 120.271 118.700 0.041 0.000 2.058 101 N HA -0.184 4.555 4.740 -0.002 0.000 0.191 101 N C 1.980 177.563 175.510 0.122 0.000 1.037 101 N CA 1.740 54.830 53.050 0.066 0.000 0.848 101 N CB -0.106 38.404 38.487 0.039 0.000 1.021 101 N HN 0.255 nan 8.380 nan 0.000 0.422 102 M N 0.108 119.725 119.600 0.028 0.000 2.108 102 M HA -0.152 4.327 4.480 -0.002 0.000 0.261 102 M C 2.213 178.471 176.300 -0.071 0.000 1.066 102 M CA 1.199 56.425 55.300 -0.123 0.000 1.107 102 M CB -0.164 32.252 32.600 -0.308 0.000 1.356 102 M HN -0.031 nan 8.290 nan 0.000 0.406 103 V N -0.265 119.648 119.914 -0.002 0.000 2.343 103 V HA -0.272 3.847 4.120 -0.002 0.000 0.247 103 V C 2.085 178.220 176.094 0.069 0.000 1.051 103 V CA 1.874 64.180 62.300 0.009 0.000 1.036 103 V CB -0.802 31.025 31.823 0.005 0.000 0.654 103 V HN 0.385 nan 8.190 nan 0.000 0.451 104 F N 0.597 120.543 119.950 -0.006 0.000 2.126 104 F HA -0.259 4.267 4.527 -0.002 0.000 0.299 104 F C 2.576 178.404 175.800 0.047 0.000 1.096 104 F CA 2.429 60.449 58.000 0.033 0.000 1.255 104 F CB -0.127 38.911 39.000 0.063 0.000 0.997 104 F HN 0.134 nan 8.300 nan 0.000 0.479 105 Q N 0.049 120.016 119.800 0.278 0.000 2.033 105 Q HA -0.174 4.165 4.340 -0.002 0.000 0.196 105 Q C 2.063 178.105 176.000 0.070 0.000 0.970 105 Q CA 1.846 57.773 55.803 0.207 0.000 0.828 105 Q CB -0.118 28.782 28.738 0.269 0.000 0.895 105 Q HN 0.617 nan 8.270 nan 0.000 0.440 106 M N -1.820 117.785 119.600 0.009 0.000 2.333 106 M HA 0.365 4.844 4.480 -0.002 0.000 0.257 106 M C 0.286 176.569 176.300 -0.028 0.000 1.078 106 M CA 0.638 55.930 55.300 -0.014 0.000 1.005 106 M CB 1.154 33.726 32.600 -0.046 0.000 1.444 106 M HN 0.139 nan 8.290 nan 0.000 0.496 107 G N 2.120 110.892 108.800 -0.046 0.000 2.731 107 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.686 107 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.686 107 G C -0.072 174.805 174.900 -0.038 0.000 1.395 107 G CA 0.109 45.181 45.100 -0.046 0.000 0.870 107 G HN 0.641 nan 8.290 nan 0.000 0.591 108 E N -0.179 120.000 120.200 -0.034 0.000 2.110 108 E HA -0.154 4.196 4.350 -0.002 0.000 0.193 108 E C 2.458 179.051 176.600 -0.013 0.000 0.988 108 E CA 2.016 58.399 56.400 -0.028 0.000 0.804 108 E CB -0.200 29.483 29.700 -0.029 0.000 0.745 108 E HN 0.650 nan 8.360 nan 0.000 0.458 109 T N -0.131 114.419 114.554 -0.007 0.000 2.708 109 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 109 T C 1.757 176.478 174.700 0.036 0.000 1.037 109 T CA 1.270 63.377 62.100 0.010 0.000 1.146 109 T CB -0.643 68.228 68.868 0.006 0.000 0.865 109 T HN 0.403 nan 8.240 nan 0.000 0.435 110 G N 1.005 109.828 108.800 0.038 0.000 2.418 110 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.217 110 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.217 110 G C 1.709 176.688 174.900 0.132 0.000 1.158 110 G CA 0.843 45.998 45.100 0.092 0.000 0.771 110 G HN 0.440 nan 8.290 nan 0.000 0.545 111 V N 1.616 121.517 119.914 -0.022 0.000 2.358 111 V HA -0.095 4.024 4.120 -0.002 0.000 0.246 111 V C 3.311 179.434 176.094 0.047 0.000 1.047 111 V CA 1.826 64.050 62.300 -0.126 0.000 1.035 111 V CB -0.869 30.844 31.823 -0.184 0.000 0.658 111 V HN 0.454 nan 8.190 nan 0.000 0.452 112 A N 0.677 123.524 122.820 0.046 0.000 2.076 112 A HA -0.107 4.212 4.320 -0.002 0.000 0.220 112 A C 2.249 179.895 177.584 0.103 0.000 1.160 112 A CA 1.697 53.770 52.037 0.060 0.000 0.653 112 A CB -0.953 18.065 19.000 0.029 0.000 0.801 112 A HN 0.573 nan 8.150 nan 0.000 0.455 113 G N -2.049 106.847 108.800 0.160 0.000 2.679 113 G HA2 0.077 4.036 3.960 -0.002 0.000 0.212 113 G HA3 0.077 4.036 3.960 -0.002 0.000 0.212 113 G C 0.563 175.537 174.900 0.123 0.000 1.137 113 G CA 0.013 45.188 45.100 0.125 0.000 0.787 113 G HN 0.484 nan 8.290 nan 0.000 0.534 114 F N 1.753 121.684 119.950 -0.032 0.000 2.954 114 F HA 0.172 4.697 4.527 -0.003 0.000 0.300 114 F C 2.029 177.808 175.800 -0.035 0.000 1.206 114 F CA -0.576 57.405 58.000 -0.032 0.000 1.345 114 F CB 0.015 38.982 39.000 -0.055 0.000 1.206 114 F HN -0.046 nan 8.300 nan 0.000 0.537 115 T N -0.219 114.383 114.554 0.080 0.000 2.620 115 T HA -0.291 4.058 4.350 -0.002 0.000 0.267 115 T C 1.959 176.673 174.700 0.023 0.000 1.044 115 T CA 1.953 64.076 62.100 0.039 0.000 1.161 115 T CB -0.152 68.722 68.868 0.009 0.000 0.862 115 T HN 0.397 nan 8.240 nan 0.000 0.438 116 N N 0.944 119.649 118.700 0.008 0.000 2.120 116 N HA -0.040 4.699 4.740 -0.002 0.000 0.188 116 N C 2.229 177.740 175.510 0.002 0.000 1.024 116 N CA 1.151 54.198 53.050 -0.004 0.000 0.852 116 N CB -0.657 37.819 38.487 -0.018 0.000 1.003 116 N HN 0.288 nan 8.380 nan 0.000 0.424 117 S N 1.453 117.177 115.700 0.039 0.000 2.356 117 S HA 0.027 4.496 4.470 -0.002 0.000 0.223 117 S C 2.177 176.760 174.600 -0.029 0.000 1.032 117 S CA 0.653 58.874 58.200 0.034 0.000 1.005 117 S CB -0.298 62.988 63.200 0.143 0.000 0.867 117 S HN 0.237 nan 8.310 nan 0.000 0.449 118 L N 1.125 122.346 121.223 -0.003 0.000 2.079 118 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 118 L C 2.740 179.584 176.870 -0.043 0.000 1.081 118 L CA 1.365 56.183 54.840 -0.037 0.000 0.752 118 L CB -0.539 41.520 42.059 -0.000 0.000 0.896 118 L HN 0.290 nan 8.230 nan 0.000 0.433 119 R N 0.545 121.026 120.500 -0.032 0.000 2.096 119 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 119 R C 2.219 178.475 176.300 -0.075 0.000 1.127 119 R CA 1.429 57.502 56.100 -0.044 0.000 0.968 119 R CB -0.116 30.163 30.300 -0.033 0.000 0.861 119 R HN 0.318 nan 8.270 nan 0.000 0.440 120 M N 0.345 119.895 119.600 -0.082 0.000 2.254 120 M HA -0.078 4.401 4.480 -0.002 0.000 0.265 120 M C 2.155 178.347 176.300 -0.181 0.000 1.066 120 M CA 1.206 56.432 55.300 -0.123 0.000 1.123 120 M CB -0.040 32.504 32.600 -0.093 0.000 1.388 120 M HN 0.146 nan 8.290 nan 0.000 0.425 121 L N -0.182 120.962 121.223 -0.132 0.000 2.046 121 L HA -0.236 4.103 4.340 -0.002 0.000 0.208 121 L C 2.649 179.447 176.870 -0.121 0.000 1.077 121 L CA 1.430 56.216 54.840 -0.091 0.000 0.747 121 L CB -0.634 41.378 42.059 -0.078 0.000 0.896 121 L HN 0.391 nan 8.230 nan 0.000 0.432 122 Q N 0.077 119.824 119.800 -0.089 0.000 2.135 122 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 122 Q C 1.864 177.783 176.000 -0.134 0.000 0.981 122 Q CA 1.506 57.267 55.803 -0.069 0.000 0.856 122 Q CB 0.098 28.812 28.738 -0.039 0.000 0.902 122 Q HN 0.541 nan 8.270 nan 0.000 0.425 123 Q N -0.159 119.528 119.800 -0.188 0.000 2.415 123 Q HA 0.034 4.373 4.340 -0.002 0.000 0.206 123 Q C -0.442 175.328 176.000 -0.384 0.000 0.946 123 Q CA 0.122 55.792 55.803 -0.221 0.000 0.951 123 Q CB 0.418 29.049 28.738 -0.177 0.000 1.026 123 Q HN 0.199 nan 8.270 nan 0.000 0.510 124 K N 0.363 120.375 120.400 -0.647 0.000 3.088 124 K HA -0.211 4.108 4.320 -0.002 0.000 0.273 124 K C -0.677 175.112 176.600 -1.353 0.000 1.111 124 K CA 0.682 56.145 56.287 -1.373 0.000 0.803 124 K CB -1.281 30.737 32.500 -0.803 0.000 1.226 124 K HN 0.302 nan 8.250 nan 0.000 0.485 125 R N 0.324 120.343 120.500 -0.801 0.000 3.171 125 R HA 0.099 4.438 4.340 -0.002 0.000 0.241 125 R C 0.765 176.880 176.300 -0.308 0.000 1.421 125 R CA -0.367 55.448 56.100 -0.474 0.000 1.444 125 R CB -0.209 29.943 30.300 -0.248 0.000 1.247 125 R HN 0.259 nan 8.270 nan 0.000 0.636 126 W N 1.007 122.306 121.300 -0.002 0.000 2.315 126 W HA -0.214 4.445 4.660 -0.000 0.000 0.323 126 W C 1.268 177.801 176.519 0.024 0.000 1.233 126 W CA 0.770 58.124 57.345 0.016 0.000 1.267 126 W CB -0.237 29.243 29.460 0.033 0.000 1.160 126 W HN 0.374 nan 8.180 nan 0.000 0.474 127 D N 0.274 120.805 120.400 0.218 0.000 2.104 127 D HA -0.187 4.452 4.640 -0.002 0.000 0.194 127 D C 1.824 178.174 176.300 0.085 0.000 0.994 127 D CA 1.921 56.001 54.000 0.134 0.000 0.830 127 D CB -0.551 40.303 40.800 0.090 0.000 0.959 127 D HN 0.332 nan 8.370 nan 0.000 0.452 128 E N 0.454 120.679 120.200 0.042 0.000 2.077 128 E HA -0.100 4.249 4.350 -0.002 0.000 0.193 128 E C 2.115 178.731 176.600 0.027 0.000 0.989 128 E CA 1.057 57.466 56.400 0.015 0.000 0.800 128 E CB -0.146 29.542 29.700 -0.021 0.000 0.746 128 E HN 0.237 nan 8.360 nan 0.000 0.452 129 A N 1.523 124.364 122.820 0.035 0.000 1.972 129 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 129 A C 2.384 180.023 177.584 0.091 0.000 1.169 129 A CA 1.562 53.622 52.037 0.039 0.000 0.635 129 A CB -0.576 18.433 19.000 0.016 0.000 0.810 129 A HN 0.289 nan 8.150 nan 0.000 0.446 130 A N -0.730 122.168 122.820 0.130 0.000 1.930 130 A HA 0.057 4.376 4.320 -0.002 0.000 0.217 130 A C 2.209 179.843 177.584 0.083 0.000 1.175 130 A CA 1.619 53.749 52.037 0.155 0.000 0.627 130 A CB -0.746 18.353 19.000 0.164 0.000 0.815 130 A HN 0.336 nan 8.150 nan 0.000 0.443 131 V N 1.051 120.994 119.914 0.048 0.000 2.358 131 V HA -0.225 3.895 4.120 -0.002 0.000 0.246 131 V C 2.508 178.596 176.094 -0.009 0.000 1.047 131 V CA 2.076 64.377 62.300 0.001 0.000 1.035 131 V CB -0.800 31.024 31.823 0.002 0.000 0.658 131 V HN 0.748 nan 8.190 nan 0.000 0.452 132 N N 0.555 119.268 118.700 0.021 0.000 2.188 132 N HA -0.127 4.612 4.740 -0.002 0.000 0.184 132 N C 1.774 177.331 175.510 0.079 0.000 1.018 132 N CA 1.539 54.604 53.050 0.025 0.000 0.858 132 N CB 0.043 38.545 38.487 0.026 0.000 0.989 132 N HN 0.441 nan 8.380 nan 0.000 0.426 133 A N 0.528 123.450 122.820 0.169 0.000 2.119 133 A HA 0.165 4.484 4.320 -0.002 0.000 0.217 133 A C 2.214 179.987 177.584 0.315 0.000 1.153 133 A CA 1.229 53.489 52.037 0.372 0.000 0.692 133 A CB -0.484 18.852 19.000 0.560 0.000 0.799 133 A HN 0.425 nan 8.150 nan 0.000 0.458 134 A N -0.110 122.703 122.820 -0.012 0.000 2.119 134 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 134 A C 1.327 178.726 177.584 -0.307 0.000 1.153 134 A CA 0.755 52.492 52.037 -0.500 0.000 0.692 134 A CB -0.252 18.208 19.000 -0.901 0.000 0.799 134 A HN 0.436 nan 8.150 nan 0.000 0.458 135 K N 1.797 122.142 120.400 -0.092 0.000 2.502 135 K HA 0.223 4.542 4.320 -0.002 0.000 0.244 135 K C -0.585 176.022 176.600 0.012 0.000 1.249 135 K CA 0.208 56.473 56.287 -0.038 0.000 1.193 135 K CB -0.159 32.315 32.500 -0.043 0.000 1.674 135 K HN 0.521 nan 8.250 nan 0.000 0.302 136 S N -1.220 114.547 115.700 0.112 0.000 2.570 136 S HA 0.293 4.762 4.470 -0.002 0.000 0.270 136 S C 0.573 175.314 174.600 0.235 0.000 1.149 136 S CA -1.176 57.115 58.200 0.151 0.000 0.837 136 S CB 2.026 65.421 63.200 0.326 0.000 1.124 136 S HN 0.457 nan 8.310 nan 0.000 0.465 137 R N -0.164 120.455 120.500 0.199 0.000 2.091 137 R HA -0.136 4.203 4.340 -0.002 0.000 0.238 137 R C 1.883 178.362 176.300 0.297 0.000 1.136 137 R CA 2.086 58.308 56.100 0.202 0.000 0.959 137 R CB -0.518 29.880 30.300 0.163 0.000 0.856 137 R HN 0.807 nan 8.270 nan 0.000 0.437 138 W N 0.744 122.178 121.300 0.224 0.000 2.302 138 W HA -0.335 4.325 4.660 -0.000 0.000 0.320 138 W C 1.889 178.548 176.519 0.234 0.000 1.241 138 W CA 2.111 59.610 57.345 0.256 0.000 1.264 138 W CB -1.042 28.655 29.460 0.395 0.000 1.154 138 W HN 0.224 nan 8.180 nan 0.000 0.483 139 Y N 1.362 121.674 120.300 0.019 0.000 2.242 139 Y HA -0.179 4.370 4.550 -0.001 0.000 0.291 139 Y C 2.198 178.015 175.900 -0.138 0.000 1.137 139 Y CA 2.642 60.582 58.100 -0.268 0.000 1.181 139 Y CB -0.894 37.512 38.460 -0.091 0.000 0.989 139 Y HN 0.041 nan 8.280 nan 0.000 0.527 140 N N -0.694 118.081 118.700 0.125 0.000 2.270 140 N HA -0.166 4.573 4.740 -0.002 0.000 0.181 140 N C 1.663 177.143 175.510 -0.051 0.000 1.016 140 N CA 1.206 54.278 53.050 0.036 0.000 0.870 140 N CB -0.025 38.526 38.487 0.106 0.000 0.979 140 N HN 0.329 nan 8.380 nan 0.000 0.431 141 Q N -0.395 119.394 119.800 -0.020 0.000 2.062 141 Q HA 0.021 4.361 4.340 -0.002 0.000 0.196 141 Q C 0.622 176.572 176.000 -0.084 0.000 0.967 141 Q CA 1.191 56.979 55.803 -0.024 0.000 0.832 141 Q CB -0.310 28.453 28.738 0.043 0.000 0.899 141 Q HN 0.426 nan 8.270 nan 0.000 0.442 142 T N -1.718 112.742 114.554 -0.156 0.000 3.466 142 T HA 0.306 4.655 4.350 -0.002 0.000 0.297 142 T C -2.300 172.175 174.700 -0.376 0.000 1.640 142 T CA -1.601 60.382 62.100 -0.195 0.000 1.631 142 T CB 1.245 70.052 68.868 -0.101 0.000 0.928 142 T HN -0.088 nan 8.240 nan 0.000 0.688 143 P HA -0.092 nan 4.420 nan 0.000 0.216 143 P C 1.268 178.272 177.300 -0.493 0.000 1.150 143 P CA 1.081 63.774 63.100 -0.678 0.000 0.837 143 P CB 0.208 31.534 31.700 -0.623 0.000 0.786 144 N N -0.240 118.281 118.700 -0.299 0.000 2.142 144 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 144 N C 1.994 177.392 175.510 -0.186 0.000 1.023 144 N CA 0.938 53.862 53.050 -0.209 0.000 0.852 144 N CB -0.731 37.667 38.487 -0.148 0.000 0.998 144 N HN 0.189 nan 8.380 nan 0.000 0.424 145 R N 0.982 121.385 120.500 -0.162 0.000 2.070 145 R HA -0.020 4.319 4.340 -0.002 0.000 0.233 145 R C 2.061 178.292 176.300 -0.115 0.000 1.137 145 R CA 1.441 57.493 56.100 -0.080 0.000 0.945 145 R CB -0.308 29.994 30.300 0.004 0.000 0.845 145 R HN 0.141 nan 8.270 nan 0.000 0.430 146 A N 1.499 124.086 122.820 -0.387 0.000 1.892 146 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 146 A C 2.097 179.547 177.584 -0.223 0.000 1.188 146 A CA 2.007 53.609 52.037 -0.725 0.000 0.631 146 A CB -0.540 17.666 19.000 -1.323 0.000 0.822 146 A HN 0.413 nan 8.150 nan 0.000 0.447 147 K N -0.874 119.437 120.400 -0.150 0.000 2.063 147 K HA -0.166 4.153 4.320 -0.002 0.000 0.208 147 K C 2.370 178.972 176.600 0.004 0.000 1.048 147 K CA 1.636 57.929 56.287 0.010 0.000 0.928 147 K CB -0.200 32.276 32.500 -0.040 0.000 0.713 147 K HN 0.430 nan 8.250 nan 0.000 0.442 148 R N 0.232 120.694 120.500 -0.064 0.000 2.073 148 R HA -0.111 4.228 4.340 -0.002 0.000 0.234 148 R C 2.303 178.647 176.300 0.073 0.000 1.134 148 R CA 1.377 57.413 56.100 -0.108 0.000 0.952 148 R CB -0.444 29.653 30.300 -0.339 0.000 0.850 148 R HN 0.036 nan 8.270 nan 0.000 0.433 149 V N 1.350 121.364 119.914 0.167 0.000 2.358 149 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 149 V C 2.271 178.443 176.094 0.130 0.000 1.047 149 V CA 1.646 64.061 62.300 0.192 0.000 1.035 149 V CB -0.361 31.701 31.823 0.399 0.000 0.658 149 V HN 0.259 nan 8.190 nan 0.000 0.452 150 I N -0.049 120.699 120.570 0.297 0.000 2.226 150 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 150 I C 2.535 178.786 176.117 0.225 0.000 1.100 150 I CA 1.861 63.381 61.300 0.368 0.000 1.374 150 I CB -0.528 37.673 38.000 0.335 0.000 1.057 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 T N -0.160 114.468 114.554 0.123 0.000 2.788 151 T HA -0.158 4.191 4.350 -0.002 0.000 0.268 151 T C 1.876 176.585 174.700 0.015 0.000 1.044 151 T CA 1.945 64.085 62.100 0.067 0.000 1.139 151 T CB -0.324 68.564 68.868 0.032 0.000 0.867 151 T HN 0.383 nan 8.240 nan 0.000 0.454 152 T N 1.490 116.028 114.554 -0.026 0.000 2.759 152 T HA -0.026 4.323 4.350 -0.002 0.000 0.269 152 T C 1.590 176.149 174.700 -0.235 0.000 1.042 152 T CA 1.098 63.093 62.100 -0.175 0.000 1.140 152 T CB -0.528 68.205 68.868 -0.225 0.000 0.864 152 T HN 0.405 nan 8.240 nan 0.000 0.455 153 F N 0.775 120.684 119.950 -0.068 0.000 2.206 153 F HA 0.041 4.568 4.527 -0.000 0.000 0.298 153 F C 2.864 178.573 175.800 -0.152 0.000 1.090 153 F CA 0.595 58.535 58.000 -0.099 0.000 1.323 153 F CB -0.061 38.982 39.000 0.071 0.000 1.028 153 F HN -0.061 nan 8.300 nan 0.000 0.492 154 R N 0.142 120.739 120.500 0.162 0.000 2.066 154 R HA -0.156 4.183 4.340 -0.002 0.000 0.232 154 R C 2.309 178.569 176.300 -0.067 0.000 1.131 154 R CA 2.099 58.273 56.100 0.123 0.000 0.955 154 R CB -0.532 29.851 30.300 0.139 0.000 0.851 154 R HN 0.347 nan 8.270 nan 0.000 0.432 155 T N -4.283 110.200 114.554 -0.118 0.000 3.040 155 T HA 0.149 4.499 4.350 -0.002 0.000 0.252 155 T C 1.318 175.849 174.700 -0.281 0.000 1.064 155 T CA 0.848 62.851 62.100 -0.161 0.000 1.110 155 T CB 0.595 69.411 68.868 -0.086 0.000 0.921 155 T HN 0.425 nan 8.240 nan 0.000 0.480 156 G N 1.424 110.007 108.800 -0.362 0.000 2.159 156 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.256 156 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.256 156 G C 0.301 174.979 174.900 -0.370 0.000 0.977 156 G CA 0.867 45.716 45.100 -0.419 0.000 0.652 156 G HN 1.251 nan 8.290 nan 0.000 0.531 157 T N -4.454 109.918 114.554 -0.303 0.000 2.883 157 T HA 0.588 4.937 4.350 -0.002 0.000 0.284 157 T C 0.397 174.950 174.700 -0.246 0.000 1.041 157 T CA -0.383 61.565 62.100 -0.254 0.000 1.007 157 T CB 1.316 70.137 68.868 -0.079 0.000 1.220 157 T HN 0.298 nan 8.240 nan 0.000 0.552 158 W N 0.342 121.646 121.300 0.007 0.000 3.325 158 W HA 0.243 4.902 4.660 -0.001 0.000 0.370 158 W C 0.879 177.465 176.519 0.112 0.000 1.169 158 W CA -0.616 56.768 57.345 0.065 0.000 1.874 158 W CB 0.039 29.514 29.460 0.025 0.000 1.076 158 W HN 0.730 nan 8.180 nan 0.000 0.684 159 D N 1.078 121.616 120.400 0.230 0.000 2.133 159 D HA -0.257 4.382 4.640 -0.002 0.000 0.192 159 D C 2.248 178.622 176.300 0.123 0.000 1.001 159 D CA 2.001 56.090 54.000 0.148 0.000 0.844 159 D CB -0.724 40.118 40.800 0.070 0.000 0.944 159 D HN 0.174 nan 8.370 nan 0.000 0.447 160 A N -0.657 122.222 122.820 0.098 0.000 2.178 160 A HA -0.160 4.159 4.320 -0.002 0.000 0.218 160 A C 1.253 178.681 177.584 -0.259 0.000 1.157 160 A CA 0.930 52.913 52.037 -0.090 0.000 0.689 160 A CB -0.622 18.285 19.000 -0.155 0.000 0.787 160 A HN 0.330 nan 8.150 nan 0.000 0.465 161 Y N -0.906 119.458 120.300 0.106 0.000 2.467 161 Y HA 0.301 4.850 4.550 -0.002 0.000 0.250 161 Y C 0.823 176.747 175.900 0.039 0.000 1.155 161 Y CA -0.041 58.107 58.100 0.080 0.000 1.249 161 Y CB 0.407 38.935 38.460 0.114 0.000 1.146 161 Y HN 0.122 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.487 120.400 0.145 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.556 32.500 0.094 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543