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 1zur_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 XNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.765 176.300 -0.891 0.000 1.140 1 M CA 0.000 54.793 55.300 -0.845 0.000 0.988 1 M CB 0.000 31.740 32.600 -1.434 0.000 1.302 2 N N 1.617 119.844 118.700 -0.788 0.000 3.179 2 N HA 0.449 5.189 4.740 -0.001 0.000 0.250 2 N C -0.150 175.191 175.510 -0.282 0.000 1.507 2 N CA -0.674 52.155 53.050 -0.368 0.000 0.883 2 N CB 0.202 38.645 38.487 -0.073 0.000 1.435 2 N HN 0.547 nan 8.380 nan 0.000 0.532 3 I N -0.279 120.263 120.570 -0.047 0.000 2.264 3 I HA -0.005 4.165 4.170 -0.001 0.000 0.248 3 I C 1.129 177.119 176.117 -0.211 0.000 1.111 3 I CA 1.443 62.670 61.300 -0.122 0.000 1.382 3 I CB -0.494 37.407 38.000 -0.165 0.000 1.060 3 I HN 0.594 nan 8.210 nan 0.000 0.418 4 F N 0.989 120.882 119.950 -0.095 0.000 2.102 4 F HA -0.163 4.364 4.527 -0.001 0.000 0.298 4 F C 2.524 178.377 175.800 0.088 0.000 1.105 4 F CA 1.894 59.907 58.000 0.022 0.000 1.239 4 F CB -0.725 38.273 39.000 -0.004 0.000 0.991 4 F HN 0.105 nan 8.300 nan 0.000 0.474 5 E N -0.206 120.055 120.200 0.101 0.000 2.106 5 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 5 E C 2.200 178.731 176.600 -0.115 0.000 0.984 5 E CA 1.173 57.555 56.400 -0.030 0.000 0.806 5 E CB -0.273 29.341 29.700 -0.143 0.000 0.750 5 E HN 0.436 nan 8.360 nan 0.000 0.458 6 M N 0.708 120.153 119.600 -0.259 0.000 2.067 6 M HA -0.174 4.306 4.480 -0.001 0.000 0.260 6 M C 2.127 178.334 176.300 -0.155 0.000 1.069 6 M CA 1.518 56.575 55.300 -0.406 0.000 1.117 6 M CB 0.012 32.304 32.600 -0.513 0.000 1.334 6 M HN 0.118 nan 8.290 nan 0.000 0.407 7 L N -0.252 120.911 121.223 -0.100 0.000 2.141 7 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 7 L C 2.623 179.424 176.870 -0.115 0.000 1.094 7 L CA 0.851 55.626 54.840 -0.107 0.000 0.763 7 L CB -0.601 41.328 42.059 -0.216 0.000 0.908 7 L HN 0.326 nan 8.230 nan 0.000 0.437 8 R N 1.000 121.456 120.500 -0.074 0.000 2.091 8 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 8 R C 1.984 178.234 176.300 -0.084 0.000 1.136 8 R CA 1.749 57.737 56.100 -0.186 0.000 0.959 8 R CB -0.658 29.585 30.300 -0.095 0.000 0.856 8 R HN 0.270 nan 8.270 nan 0.000 0.437 9 I N 0.499 121.068 120.570 -0.001 0.000 2.179 9 I HA -0.257 3.912 4.170 -0.001 0.000 0.242 9 I C 1.483 177.645 176.117 0.075 0.000 1.088 9 I CA 1.734 63.073 61.300 0.065 0.000 1.357 9 I CB -0.317 37.794 38.000 0.184 0.000 1.051 9 I HN 0.188 nan 8.210 nan 0.000 0.409 10 D N 0.250 120.717 120.400 0.112 0.000 2.224 10 D HA -0.120 4.520 4.640 -0.001 0.000 0.205 10 D C 2.017 178.363 176.300 0.075 0.000 0.965 10 D CA 0.995 55.067 54.000 0.120 0.000 0.852 10 D CB -0.046 40.858 40.800 0.175 0.000 0.947 10 D HN 0.352 nan 8.370 nan 0.000 0.494 11 E N -0.119 120.094 120.200 0.020 0.000 2.389 11 E HA 0.233 4.583 4.350 -0.001 0.000 0.199 11 E C 1.338 177.953 176.600 0.025 0.000 0.978 11 E CA 0.412 56.844 56.400 0.052 0.000 0.912 11 E CB 0.833 30.556 29.700 0.037 0.000 0.907 11 E HN 0.172 nan 8.360 nan 0.000 0.494 12 G N 1.660 110.435 108.800 -0.042 0.000 2.750 12 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.228 12 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.228 12 G C -0.921 173.922 174.900 -0.094 0.000 1.367 12 G CA -0.111 44.948 45.100 -0.069 0.000 0.871 12 G HN 0.183 nan 8.290 nan 0.000 0.560 13 L N -0.109 121.056 121.223 -0.097 0.000 2.482 13 L HA 0.862 5.202 4.340 -0.001 0.000 0.269 13 L C -0.170 176.650 176.870 -0.084 0.000 0.967 13 L CA -0.595 54.199 54.840 -0.077 0.000 0.851 13 L CB 1.654 43.667 42.059 -0.076 0.000 1.242 13 L HN 0.826 nan 8.230 nan 0.000 0.404 14 R N 5.198 125.670 120.500 -0.048 0.000 2.574 14 R HA 0.515 4.854 4.340 -0.001 0.000 0.288 14 R C -0.079 176.260 176.300 0.064 0.000 1.004 14 R CA -0.722 55.343 56.100 -0.058 0.000 0.895 14 R CB 1.983 32.115 30.300 -0.280 0.000 1.191 14 R HN 0.698 nan 8.270 nan 0.000 0.444 15 L N 1.394 122.646 121.223 0.048 0.000 2.607 15 L HA 0.241 4.580 4.340 -0.001 0.000 0.228 15 L C 0.066 176.986 176.870 0.084 0.000 1.123 15 L CA 0.631 55.509 54.840 0.064 0.000 0.890 15 L CB -0.002 42.077 42.059 0.033 0.000 1.103 15 L HN 0.338 nan 8.230 nan 0.000 0.468 16 K N 0.543 121.011 120.400 0.112 0.000 2.259 16 K HA 0.494 4.813 4.320 -0.001 0.000 0.249 16 K C -0.386 176.344 176.600 0.217 0.000 0.942 16 K CA -0.859 55.502 56.287 0.124 0.000 0.816 16 K CB 2.713 35.269 32.500 0.093 0.000 1.155 16 K HN -0.107 nan 8.250 nan 0.000 0.428 17 I N 3.635 124.304 120.570 0.166 0.000 2.826 17 I HA -0.119 4.050 4.170 -0.001 0.000 0.295 17 I C -0.204 176.086 176.117 0.288 0.000 1.213 17 I CA 0.517 61.924 61.300 0.178 0.000 1.436 17 I CB -0.386 37.651 38.000 0.060 0.000 1.348 17 I HN 0.568 nan 8.210 nan 0.000 0.570 18 Y N 4.613 125.019 120.300 0.176 0.000 2.644 18 Y HA 0.625 5.175 4.550 -0.001 0.000 0.338 18 Y C -1.163 174.842 175.900 0.175 0.000 1.119 18 Y CA -1.677 56.520 58.100 0.162 0.000 1.060 18 Y CB 0.918 39.435 38.460 0.095 0.000 1.294 18 Y HN 0.258 nan 8.280 nan 0.000 0.472 19 K N 2.499 122.974 120.400 0.126 0.000 2.183 19 K HA 0.199 4.519 4.320 -0.001 0.000 0.274 19 K C -0.774 175.833 176.600 0.011 0.000 1.009 19 K CA -0.761 55.479 56.287 -0.079 0.000 0.888 19 K CB 0.897 33.330 32.500 -0.112 0.000 1.078 19 K HN 0.823 nan 8.250 nan 0.000 0.459 20 D N 0.883 121.213 120.400 -0.115 0.000 2.398 20 D HA -0.082 4.558 4.640 -0.001 0.000 0.264 20 D C 1.165 177.476 176.300 0.019 0.000 1.263 20 D CA -0.188 53.830 54.000 0.030 0.000 1.037 20 D CB 0.014 40.819 40.800 0.009 0.000 1.101 20 D HN 0.552 nan 8.370 nan 0.000 0.551 21 T N -3.206 111.376 114.554 0.047 0.000 2.929 21 T HA -0.123 4.226 4.350 -0.001 0.000 0.271 21 T C 1.048 175.702 174.700 -0.076 0.000 1.085 21 T CA 0.873 62.977 62.100 0.008 0.000 1.125 21 T CB -0.216 68.677 68.868 0.042 0.000 0.874 21 T HN 0.379 nan 8.240 nan 0.000 0.494 22 E N 0.786 120.892 120.200 -0.157 0.000 2.474 22 E HA 0.255 4.604 4.350 -0.001 0.000 0.195 22 E C 1.573 177.783 176.600 -0.651 0.000 1.039 22 E CA 0.515 56.691 56.400 -0.373 0.000 0.881 22 E CB 0.180 29.644 29.700 -0.394 0.000 0.970 22 E HN 0.736 nan 8.360 nan 0.000 0.486 23 G N 1.247 109.790 108.800 -0.429 0.000 2.143 23 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.249 23 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.249 23 G C -0.311 174.328 174.900 -0.435 0.000 0.981 23 G CA -0.000 44.861 45.100 -0.397 0.000 0.665 23 G HN 0.133 nan 8.290 nan 0.000 0.528 24 Y N -0.185 119.984 120.300 -0.217 0.000 2.323 24 Y HA 0.622 5.172 4.550 -0.001 0.000 0.331 24 Y C 0.759 176.486 175.900 -0.288 0.000 1.092 24 Y CA -2.138 55.807 58.100 -0.259 0.000 1.150 24 Y CB 0.463 38.840 38.460 -0.137 0.000 1.200 24 Y HN 0.169 nan 8.280 nan 0.000 0.472 25 Y N 1.530 121.869 120.300 0.065 0.000 2.632 25 Y HA 0.238 4.788 4.550 -0.001 0.000 0.329 25 Y C 0.709 176.531 175.900 -0.131 0.000 1.174 25 Y CA 0.308 58.374 58.100 -0.057 0.000 1.469 25 Y CB 0.056 38.506 38.460 -0.017 0.000 1.242 25 Y HN 0.496 nan 8.280 nan 0.000 0.540 26 T N 4.657 119.129 114.554 -0.137 0.000 2.883 26 T HA 0.708 5.058 4.350 -0.001 0.000 0.301 26 T C -1.156 173.403 174.700 -0.234 0.000 1.158 26 T CA -0.713 61.220 62.100 -0.278 0.000 1.007 26 T CB 2.015 70.552 68.868 -0.551 0.000 1.186 26 T HN 0.534 nan 8.240 nan 0.000 0.499 27 I N -0.277 120.327 120.570 0.056 0.000 3.195 27 I HA 0.588 4.758 4.170 -0.001 0.000 0.313 27 I C 0.622 176.925 176.117 0.310 0.000 1.237 27 I CA 0.251 61.699 61.300 0.247 0.000 0.963 27 I CB 1.699 39.809 38.000 0.184 0.000 1.278 27 I HN 0.903 nan 8.210 nan 0.000 0.460 28 G N 4.268 113.231 108.800 0.272 0.000 2.536 28 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.280 28 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.280 28 G C -0.143 174.853 174.900 0.160 0.000 1.152 28 G CA 0.310 45.518 45.100 0.180 0.000 0.970 28 G HN 0.709 nan 8.290 nan 0.000 0.549 29 I N 2.671 123.301 120.570 0.101 0.000 2.417 29 I HA 0.475 4.645 4.170 -0.001 0.000 0.283 29 I C 1.382 177.617 176.117 0.197 0.000 1.121 29 I CA 0.643 61.900 61.300 -0.071 0.000 1.211 29 I CB 0.248 37.846 38.000 -0.670 0.000 1.492 29 I HN 1.791 nan 8.210 nan 0.000 0.522 30 G N 2.938 111.922 108.800 0.308 0.000 2.249 30 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.273 30 G C 0.150 175.262 174.900 0.352 0.000 1.036 30 G CA 0.093 45.436 45.100 0.405 0.000 0.824 30 G HN 0.782 nan 8.290 nan 0.000 0.504 31 H N -0.381 118.816 119.070 0.211 0.000 3.004 31 H HA 0.496 5.051 4.556 -0.001 0.000 0.267 31 H C 0.637 175.981 175.328 0.026 0.000 1.165 31 H CA -0.851 55.261 56.048 0.107 0.000 1.450 31 H CB 0.389 30.223 29.762 0.120 0.000 1.488 31 H HN 0.325 nan 8.280 nan 0.000 0.478 32 L N 6.039 127.009 121.223 -0.421 0.000 2.418 32 L HA 0.068 4.407 4.340 -0.001 0.000 0.274 32 L C -0.060 176.575 176.870 -0.392 0.000 1.135 32 L CA 0.457 55.112 54.840 -0.308 0.000 0.870 32 L CB 0.154 42.065 42.059 -0.248 0.000 1.154 32 L HN 0.865 nan 8.230 nan 0.000 0.462 33 L N 3.189 124.333 121.223 -0.132 0.000 2.145 33 L HA 0.203 4.543 4.340 -0.001 0.000 0.201 33 L C 0.881 177.726 176.870 -0.042 0.000 1.075 33 L CA 0.896 55.721 54.840 -0.025 0.000 0.773 33 L CB -0.143 41.963 42.059 0.078 0.000 0.936 33 L HN 0.805 nan 8.230 nan 0.000 0.451 34 T N -2.163 112.367 114.554 -0.039 0.000 2.831 34 T HA 0.179 4.528 4.350 -0.001 0.000 0.333 34 T C -0.483 174.129 174.700 -0.147 0.000 1.684 34 T CA -0.666 61.391 62.100 -0.072 0.000 1.049 34 T CB 1.404 70.273 68.868 0.001 0.000 1.518 34 T HN -0.018 nan 8.240 nan 0.000 0.491 35 K N 0.950 121.176 120.400 -0.290 0.000 2.393 35 K HA 0.215 4.535 4.320 -0.001 0.000 0.193 35 K C 0.851 177.368 176.600 -0.138 0.000 1.026 35 K CA -0.081 55.870 56.287 -0.560 0.000 1.064 35 K CB 0.342 32.346 32.500 -0.826 0.000 0.833 35 K HN 0.446 nan 8.250 nan 0.000 0.521 36 S N 2.393 118.081 115.700 -0.020 0.000 2.549 36 S HA 0.058 4.528 4.470 -0.001 0.000 0.286 36 S C -1.539 173.164 174.600 0.173 0.000 1.314 36 S CA -1.292 56.948 58.200 0.068 0.000 1.062 36 S CB 0.649 63.885 63.200 0.060 0.000 0.865 36 S HN 0.065 nan 8.310 nan 0.000 0.498 37 P HA 0.067 nan 4.420 nan 0.000 0.245 37 P C -0.002 177.480 177.300 0.304 0.000 1.212 37 P CA 0.076 63.294 63.100 0.195 0.000 0.774 37 P CB -0.049 31.717 31.700 0.111 0.000 0.999 38 S N 0.607 116.443 115.700 0.227 0.000 2.439 38 S HA 0.176 4.646 4.470 -0.001 0.000 0.282 38 S C 1.073 175.685 174.600 0.020 0.000 1.170 38 S CA -0.725 57.552 58.200 0.127 0.000 1.054 38 S CB 0.080 63.314 63.200 0.056 0.000 0.956 38 S HN -0.119 nan 8.310 nan 0.000 0.490 39 L N 6.124 127.267 121.223 -0.134 0.000 2.083 39 L HA -0.020 4.319 4.340 -0.001 0.000 0.209 39 L C 1.894 178.594 176.870 -0.283 0.000 1.083 39 L CA 1.849 56.379 54.840 -0.516 0.000 0.752 39 L CB -0.828 40.997 42.059 -0.390 0.000 0.899 39 L HN 0.662 nan 8.230 nan 0.000 0.433 40 N N 0.059 118.680 118.700 -0.132 0.000 2.166 40 N HA -0.123 4.617 4.740 -0.001 0.000 0.186 40 N C 1.831 177.301 175.510 -0.068 0.000 1.019 40 N CA 1.463 54.463 53.050 -0.083 0.000 0.856 40 N CB -0.351 38.110 38.487 -0.044 0.000 0.993 40 N HN 0.523 nan 8.380 nan 0.000 0.426 41 A N 0.998 123.787 122.820 -0.051 0.000 1.902 41 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 41 A C 2.378 179.941 177.584 -0.034 0.000 1.181 41 A CA 1.868 53.891 52.037 -0.024 0.000 0.623 41 A CB -0.769 18.235 19.000 0.006 0.000 0.818 41 A HN 0.310 nan 8.150 nan 0.000 0.443 42 A N -0.130 122.644 122.820 -0.077 0.000 1.902 42 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 42 A C 2.108 179.649 177.584 -0.070 0.000 1.181 42 A CA 1.826 53.817 52.037 -0.077 0.000 0.623 42 A CB -0.444 18.425 19.000 -0.218 0.000 0.818 42 A HN 0.543 nan 8.150 nan 0.000 0.443 43 K N -0.468 119.869 120.400 -0.105 0.000 2.057 43 K HA -0.120 4.199 4.320 -0.001 0.000 0.207 43 K C 2.443 179.024 176.600 -0.032 0.000 1.049 43 K CA 1.394 57.642 56.287 -0.065 0.000 0.931 43 K CB -0.239 32.216 32.500 -0.074 0.000 0.714 43 K HN 0.443 nan 8.250 nan 0.000 0.440 44 S N 0.856 116.538 115.700 -0.030 0.000 2.368 44 S HA -0.152 4.318 4.470 -0.001 0.000 0.225 44 S C 1.804 176.403 174.600 -0.003 0.000 1.030 44 S CA 1.198 59.390 58.200 -0.015 0.000 0.999 44 S CB -0.082 63.109 63.200 -0.014 0.000 0.844 44 S HN 0.196 nan 8.310 nan 0.000 0.459 45 E N 0.921 121.123 120.200 0.004 0.000 2.077 45 E HA -0.114 4.236 4.350 -0.001 0.000 0.193 45 E C 2.082 178.706 176.600 0.040 0.000 0.989 45 E CA 0.859 57.275 56.400 0.026 0.000 0.800 45 E CB -0.706 29.015 29.700 0.035 0.000 0.746 45 E HN 0.471 nan 8.360 nan 0.000 0.452 46 L N 1.942 123.185 121.223 0.033 0.000 2.017 46 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 46 L C 1.523 178.397 176.870 0.006 0.000 1.073 46 L CA 1.969 56.826 54.840 0.029 0.000 0.745 46 L CB -0.610 41.464 42.059 0.024 0.000 0.894 46 L HN -0.086 nan 8.230 nan 0.000 0.432 47 D N -0.310 120.091 120.400 0.001 0.000 2.123 47 D HA -0.241 4.398 4.640 -0.001 0.000 0.196 47 D C 2.136 178.435 176.300 -0.002 0.000 0.992 47 D CA 1.541 55.539 54.000 -0.003 0.000 0.833 47 D CB -0.121 40.675 40.800 -0.005 0.000 0.954 47 D HN 0.429 nan 8.370 nan 0.000 0.455 48 K N 0.604 121.006 120.400 0.002 0.000 2.057 48 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 48 K C 2.009 178.610 176.600 0.002 0.000 1.049 48 K CA 1.317 57.606 56.287 0.003 0.000 0.931 48 K CB -0.060 32.445 32.500 0.008 0.000 0.714 48 K HN 0.033 nan 8.250 nan 0.000 0.440 49 A N 1.113 123.935 122.820 0.003 0.000 1.933 49 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 49 A C 1.973 179.534 177.584 -0.039 0.000 1.175 49 A CA 1.278 53.304 52.037 -0.019 0.000 0.628 49 A CB -0.344 18.629 19.000 -0.045 0.000 0.814 49 A HN 0.326 nan 8.150 nan 0.000 0.444 50 I N -1.685 118.866 120.570 -0.032 0.000 2.852 50 I HA 0.109 4.278 4.170 -0.001 0.000 0.264 50 I C 1.790 177.899 176.117 -0.014 0.000 1.179 50 I CA 1.385 62.669 61.300 -0.026 0.000 1.480 50 I CB -1.401 36.586 38.000 -0.021 0.000 1.111 50 I HN 0.524 nan 8.210 nan 0.000 0.441 51 G N 2.841 111.636 108.800 -0.010 0.000 2.142 51 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.225 51 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.225 51 G C 0.313 175.210 174.900 -0.004 0.000 1.015 51 G CA 0.428 45.525 45.100 -0.006 0.000 0.716 51 G HN 0.619 nan 8.290 nan 0.000 0.508 52 R N -2.165 118.332 120.500 -0.005 0.000 2.716 52 R HA 0.524 4.864 4.340 -0.001 0.000 0.271 52 R C -1.225 175.073 176.300 -0.004 0.000 1.028 52 R CA -1.131 54.967 56.100 -0.004 0.000 0.883 52 R CB 0.227 30.525 30.300 -0.003 0.000 1.250 52 R HN -0.050 nan 8.270 nan 0.000 0.465 53 N N 1.431 120.129 118.700 -0.003 0.000 2.421 53 N HA 0.034 4.774 4.740 -0.001 0.000 0.260 53 N C 0.344 175.852 175.510 -0.003 0.000 1.173 53 N CA 0.394 53.442 53.050 -0.004 0.000 0.960 53 N CB 1.517 40.001 38.487 -0.004 0.000 1.273 53 N HN 0.755 nan 8.380 nan 0.000 0.497 54 T N -1.423 113.130 114.554 -0.003 0.000 3.051 54 T HA -0.030 4.319 4.350 -0.001 0.000 0.255 54 T C 0.876 175.576 174.700 -0.000 0.000 1.085 54 T CA -0.101 61.999 62.100 -0.000 0.000 1.109 54 T CB -0.053 68.816 68.868 0.002 0.000 0.921 54 T HN 0.401 nan 8.240 nan 0.000 0.488 55 N N 1.463 120.160 118.700 -0.006 0.000 2.714 55 N HA -0.169 4.570 4.740 -0.001 0.000 0.252 55 N C 0.943 176.448 175.510 -0.007 0.000 1.014 55 N CA 1.319 54.364 53.050 -0.009 0.000 0.735 55 N CB -1.604 36.879 38.487 -0.007 0.000 0.924 55 N HN 1.125 nan 8.380 nan 0.000 0.540 56 G N -2.634 106.162 108.800 -0.007 0.000 2.148 56 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.254 56 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.254 56 G C -0.093 174.822 174.900 0.026 0.000 0.981 56 G CA 0.405 45.507 45.100 0.003 0.000 0.670 56 G HN 0.855 nan 8.290 nan 0.000 0.528 57 V N 1.778 121.706 119.914 0.023 0.000 2.588 57 V HA 0.770 4.890 4.120 -0.001 0.000 0.304 57 V C 0.467 176.577 176.094 0.026 0.000 1.042 57 V CA -0.413 61.905 62.300 0.030 0.000 0.877 57 V CB 1.827 33.663 31.823 0.023 0.000 0.996 57 V HN 0.704 nan 8.190 nan 0.000 0.425 58 I N 1.265 121.855 120.570 0.033 0.000 3.108 58 I HA 0.891 5.061 4.170 -0.001 0.000 0.312 58 I C 0.257 176.389 176.117 0.025 0.000 1.095 58 I CA -0.622 60.693 61.300 0.026 0.000 1.000 58 I CB 2.573 40.590 38.000 0.027 0.000 1.229 58 I HN 0.639 nan 8.210 nan 0.000 0.454 59 T N -1.074 113.492 114.554 0.020 0.000 2.881 59 T HA 0.298 4.647 4.350 -0.001 0.000 0.278 59 T C 0.765 175.478 174.700 0.022 0.000 0.982 59 T CA -0.515 61.595 62.100 0.018 0.000 0.989 59 T CB 1.798 70.674 68.868 0.013 0.000 1.058 59 T HN 0.898 nan 8.240 nan 0.000 0.529 60 K N 0.100 120.511 120.400 0.018 0.000 2.057 60 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 60 K C 1.419 178.037 176.600 0.030 0.000 1.049 60 K CA 1.800 58.099 56.287 0.021 0.000 0.931 60 K CB -0.347 32.159 32.500 0.011 0.000 0.714 60 K HN 0.601 nan 8.250 nan 0.000 0.440 61 D N 0.842 121.256 120.400 0.024 0.000 2.123 61 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 61 D C 1.709 178.030 176.300 0.036 0.000 0.992 61 D CA 1.291 55.307 54.000 0.027 0.000 0.833 61 D CB -0.093 40.716 40.800 0.016 0.000 0.954 61 D HN 0.385 nan 8.370 nan 0.000 0.455 62 E N 0.455 120.672 120.200 0.028 0.000 2.077 62 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 62 E C 2.118 178.742 176.600 0.040 0.000 0.989 62 E CA 0.984 57.399 56.400 0.024 0.000 0.800 62 E CB -0.069 29.639 29.700 0.013 0.000 0.746 62 E HN 0.205 nan 8.360 nan 0.000 0.452 63 A N 1.477 124.329 122.820 0.053 0.000 1.908 63 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 63 A C 1.928 179.599 177.584 0.145 0.000 1.181 63 A CA 1.673 53.759 52.037 0.082 0.000 0.627 63 A CB -0.457 18.583 19.000 0.066 0.000 0.818 63 A HN 0.179 nan 8.150 nan 0.000 0.445 64 E N -0.647 119.637 120.200 0.140 0.000 2.150 64 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 64 E C 2.072 178.806 176.600 0.223 0.000 0.985 64 E CA 1.195 57.730 56.400 0.226 0.000 0.814 64 E CB -0.103 29.687 29.700 0.150 0.000 0.752 64 E HN 0.678 nan 8.360 nan 0.000 0.466 65 K N 1.132 121.608 120.400 0.128 0.000 2.026 65 K HA -0.143 4.176 4.320 -0.001 0.000 0.208 65 K C 2.103 178.768 176.600 0.109 0.000 1.048 65 K CA 0.963 57.306 56.287 0.093 0.000 0.929 65 K CB -0.032 32.495 32.500 0.044 0.000 0.713 65 K HN 0.072 nan 8.250 nan 0.000 0.439 66 L N 0.217 121.494 121.223 0.091 0.000 2.083 66 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 66 L C 2.471 179.497 176.870 0.260 0.000 1.083 66 L CA 0.917 55.794 54.840 0.061 0.000 0.752 66 L CB -0.547 41.425 42.059 -0.144 0.000 0.899 66 L HN 0.205 nan 8.230 nan 0.000 0.433 67 F N 1.611 121.665 119.950 0.173 0.000 2.102 67 F HA -0.218 4.309 4.527 -0.001 0.000 0.298 67 F C 2.444 178.427 175.800 0.306 0.000 1.105 67 F CA 1.513 59.679 58.000 0.276 0.000 1.239 67 F CB -0.529 38.622 39.000 0.251 0.000 0.991 67 F HN 0.102 nan 8.300 nan 0.000 0.474 68 N N 0.529 119.356 118.700 0.212 0.000 2.104 68 N HA -0.205 4.534 4.740 -0.001 0.000 0.190 68 N C 1.871 177.443 175.510 0.103 0.000 1.024 68 N CA 1.652 54.811 53.050 0.182 0.000 0.853 68 N CB -0.570 38.010 38.487 0.155 0.000 1.008 68 N HN 0.534 nan 8.380 nan 0.000 0.424 69 Q N 0.265 120.128 119.800 0.105 0.000 2.084 69 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 69 Q C 1.072 177.113 176.000 0.068 0.000 0.978 69 Q CA 1.120 56.968 55.803 0.075 0.000 0.844 69 Q CB -0.006 28.772 28.738 0.068 0.000 0.898 69 Q HN 0.349 nan 8.270 nan 0.000 0.426 70 D N -0.137 120.336 120.400 0.122 0.000 2.144 70 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 70 D C 1.970 178.326 176.300 0.094 0.000 0.978 70 D CA 0.787 54.844 54.000 0.096 0.000 0.833 70 D CB -0.098 40.809 40.800 0.177 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 V N 1.325 121.259 119.914 0.034 0.000 2.307 71 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 71 V C 2.220 178.257 176.094 -0.094 0.000 1.045 71 V CA 1.761 63.976 62.300 -0.143 0.000 1.024 71 V CB -0.414 30.965 31.823 -0.739 0.000 0.651 71 V HN 0.121 nan 8.190 nan 0.000 0.449 72 D N 0.600 120.971 120.400 -0.049 0.000 2.104 72 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 72 D C 2.156 178.438 176.300 -0.030 0.000 0.994 72 D CA 1.897 55.887 54.000 -0.017 0.000 0.830 72 D CB -0.138 40.674 40.800 0.019 0.000 0.959 72 D HN 0.361 nan 8.370 nan 0.000 0.452 73 A N 0.681 123.486 122.820 -0.025 0.000 1.940 73 A HA -0.021 4.298 4.320 -0.001 0.000 0.219 73 A C 2.437 179.983 177.584 -0.063 0.000 1.176 73 A CA 2.600 54.611 52.037 -0.043 0.000 0.631 73 A CB -0.956 18.017 19.000 -0.044 0.000 0.814 73 A HN 0.347 nan 8.150 nan 0.000 0.446 74 A N -0.573 122.216 122.820 -0.051 0.000 1.902 74 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 74 A C 2.235 179.762 177.584 -0.095 0.000 1.181 74 A CA 1.802 53.809 52.037 -0.050 0.000 0.623 74 A CB -0.945 18.078 19.000 0.039 0.000 0.818 74 A HN 0.410 nan 8.150 nan 0.000 0.443 75 V N 0.199 120.050 119.914 -0.104 0.000 2.295 75 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 75 V C 2.623 178.601 176.094 -0.192 0.000 1.049 75 V CA 2.206 64.399 62.300 -0.179 0.000 1.024 75 V CB -0.883 30.871 31.823 -0.114 0.000 0.648 75 V HN 0.513 nan 8.190 nan 0.000 0.447 76 R N 0.246 120.675 120.500 -0.117 0.000 2.096 76 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 76 R C 2.498 178.734 176.300 -0.107 0.000 1.127 76 R CA 1.476 57.518 56.100 -0.098 0.000 0.968 76 R CB -0.898 29.365 30.300 -0.061 0.000 0.861 76 R HN 0.604 nan 8.270 nan 0.000 0.440 77 G N 1.458 110.194 108.800 -0.106 0.000 2.446 77 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.217 77 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.217 77 G C 1.473 176.301 174.900 -0.119 0.000 1.168 77 G CA 0.672 45.711 45.100 -0.100 0.000 0.771 77 G HN 0.166 nan 8.290 nan 0.000 0.551 78 I N 0.384 120.852 120.570 -0.171 0.000 2.179 78 I HA -0.140 4.029 4.170 -0.001 0.000 0.242 78 I C 2.671 178.670 176.117 -0.197 0.000 1.088 78 I CA 0.814 61.987 61.300 -0.212 0.000 1.357 78 I CB -0.201 37.575 38.000 -0.375 0.000 1.051 78 I HN 0.115 nan 8.210 nan 0.000 0.409 79 L N 0.586 121.674 121.223 -0.225 0.000 2.201 79 L HA -0.154 4.186 4.340 -0.001 0.000 0.212 79 L C 2.556 179.381 176.870 -0.076 0.000 1.105 79 L CA 1.081 55.833 54.840 -0.146 0.000 0.775 79 L CB -0.562 41.416 42.059 -0.134 0.000 0.913 79 L HN 0.370 nan 8.230 nan 0.000 0.440 80 R N -0.620 119.836 120.500 -0.074 0.000 2.300 80 R HA 0.041 4.380 4.340 -0.001 0.000 0.199 80 R C 0.727 177.003 176.300 -0.041 0.000 0.920 80 R CA 0.016 56.087 56.100 -0.048 0.000 1.046 80 R CB -0.184 30.088 30.300 -0.047 0.000 0.984 80 R HN 0.163 nan 8.270 nan 0.000 0.493 81 N N 0.974 119.645 118.700 -0.048 0.000 2.422 81 N HA 0.133 4.872 4.740 -0.001 0.000 0.266 81 N C 0.349 175.847 175.510 -0.020 0.000 1.007 81 N CA 0.206 53.234 53.050 -0.036 0.000 0.941 81 N CB 1.857 40.316 38.487 -0.047 0.000 1.115 81 N HN 0.238 nan 8.380 nan 0.000 0.492 82 A N 4.512 127.325 122.820 -0.012 0.000 2.019 82 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 82 A C 1.869 179.455 177.584 0.004 0.000 1.164 82 A CA 1.345 53.380 52.037 -0.003 0.000 0.644 82 A CB 0.003 19.002 19.000 -0.002 0.000 0.805 82 A HN 0.772 nan 8.150 nan 0.000 0.449 83 K N -0.791 119.609 120.400 0.001 0.000 2.128 83 K HA 0.232 4.551 4.320 -0.001 0.000 0.202 83 K C 1.696 178.305 176.600 0.015 0.000 1.050 83 K CA 0.719 57.010 56.287 0.008 0.000 0.966 83 K CB -0.150 32.354 32.500 0.007 0.000 0.759 83 K HN 0.405 nan 8.250 nan 0.000 0.454 84 L N 1.189 122.415 121.223 0.005 0.000 2.131 84 L HA -0.043 4.296 4.340 -0.001 0.000 0.206 84 L C 2.556 179.460 176.870 0.058 0.000 1.087 84 L CA 0.893 55.744 54.840 0.018 0.000 0.767 84 L CB -0.270 41.776 42.059 -0.022 0.000 0.917 84 L HN 0.120 nan 8.230 nan 0.000 0.441 85 K N 0.600 121.020 120.400 0.034 0.000 2.032 85 K HA -0.167 4.152 4.320 -0.001 0.000 0.209 85 K C -0.525 176.147 176.600 0.121 0.000 1.048 85 K CA 1.642 57.971 56.287 0.069 0.000 0.927 85 K CB -0.781 31.736 32.500 0.029 0.000 0.712 85 K HN 0.173 nan 8.250 nan 0.000 0.441 86 P HA -0.121 nan 4.420 nan 0.000 0.218 86 P C 1.494 178.848 177.300 0.089 0.000 1.149 86 P CA 1.048 64.192 63.100 0.074 0.000 0.817 86 P CB -0.026 31.700 31.700 0.044 0.000 0.785 87 V N -0.936 119.038 119.914 0.099 0.000 2.307 87 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 87 V C 2.567 178.756 176.094 0.158 0.000 1.045 87 V CA 1.687 64.052 62.300 0.108 0.000 1.024 87 V CB -1.577 30.300 31.823 0.090 0.000 0.651 87 V HN -0.025 nan 8.190 nan 0.000 0.449 88 Y N 1.599 121.934 120.300 0.058 0.000 2.128 88 Y HA -0.278 4.271 4.550 -0.003 0.000 0.284 88 Y C 2.381 178.317 175.900 0.060 0.000 1.154 88 Y CA 2.163 60.302 58.100 0.065 0.000 1.149 88 Y CB -0.351 38.135 38.460 0.043 0.000 0.976 88 Y HN 0.304 nan 8.280 nan 0.000 0.505 89 D N -0.781 119.721 120.400 0.169 0.000 2.218 89 D HA -0.162 4.478 4.640 -0.001 0.000 0.204 89 D C 2.370 178.678 176.300 0.013 0.000 0.976 89 D CA 1.574 55.619 54.000 0.075 0.000 0.853 89 D CB -0.440 40.427 40.800 0.112 0.000 0.939 89 D HN 0.496 nan 8.370 nan 0.000 0.481 90 S N -0.639 115.084 115.700 0.038 0.000 2.489 90 S HA 0.015 4.484 4.470 -0.001 0.000 0.228 90 S C 0.971 175.609 174.600 0.063 0.000 0.995 90 S CA -0.088 58.141 58.200 0.048 0.000 0.934 90 S CB -0.116 63.120 63.200 0.059 0.000 0.771 90 S HN 0.085 nan 8.310 nan 0.000 0.522 91 L N 2.906 124.141 121.223 0.020 0.000 2.399 91 L HA 0.404 4.743 4.340 -0.001 0.000 0.265 91 L C 0.419 177.249 176.870 -0.067 0.000 1.089 91 L CA -1.026 53.831 54.840 0.028 0.000 0.802 91 L CB 0.643 42.712 42.059 0.016 0.000 1.180 91 L HN 0.352 nan 8.230 nan 0.000 0.454 92 D N 1.194 121.559 120.400 -0.058 0.000 2.360 92 D HA 0.050 4.690 4.640 -0.001 0.000 0.242 92 D C 0.777 176.988 176.300 -0.150 0.000 1.184 92 D CA -0.136 53.806 54.000 -0.096 0.000 0.930 92 D CB 1.502 42.239 40.800 -0.106 0.000 1.161 92 D HN 0.592 nan 8.370 nan 0.000 0.447 93 A N 1.188 123.936 122.820 -0.119 0.000 1.978 93 A HA -0.110 4.209 4.320 -0.001 0.000 0.220 93 A C 2.301 179.813 177.584 -0.119 0.000 1.170 93 A CA 1.325 53.304 52.037 -0.096 0.000 0.636 93 A CB -0.729 18.262 19.000 -0.015 0.000 0.810 93 A HN 0.460 nan 8.150 nan 0.000 0.448 94 V N -0.208 119.572 119.914 -0.223 0.000 2.323 94 V HA -0.225 3.895 4.120 -0.001 0.000 0.244 94 V C 2.569 178.345 176.094 -0.530 0.000 1.041 94 V CA 2.108 64.107 62.300 -0.501 0.000 1.025 94 V CB -0.779 30.603 31.823 -0.736 0.000 0.656 94 V HN 0.525 nan 8.190 nan 0.000 0.451 95 R N -0.280 119.980 120.500 -0.400 0.000 2.115 95 R HA -0.070 4.269 4.340 -0.001 0.000 0.230 95 R C 2.522 178.713 176.300 -0.182 0.000 1.111 95 R CA 1.036 56.942 56.100 -0.323 0.000 0.976 95 R CB -0.312 29.882 30.300 -0.176 0.000 0.870 95 R HN 0.473 nan 8.270 nan 0.000 0.445 96 R N 0.408 120.809 120.500 -0.164 0.000 2.091 96 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 96 R C 2.328 178.635 176.300 0.012 0.000 1.136 96 R CA 1.517 57.544 56.100 -0.122 0.000 0.959 96 R CB -0.369 29.719 30.300 -0.353 0.000 0.856 96 R HN 0.204 nan 8.270 nan 0.000 0.437 97 A N 1.151 123.934 122.820 -0.061 0.000 1.902 97 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 97 A C 2.372 179.894 177.584 -0.104 0.000 1.181 97 A CA 1.677 53.710 52.037 -0.007 0.000 0.623 97 A CB -0.633 18.459 19.000 0.153 0.000 0.818 97 A HN 0.411 nan 8.150 nan 0.000 0.443 98 A N -0.609 122.010 122.820 -0.335 0.000 1.908 98 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 98 A C 2.142 179.564 177.584 -0.270 0.000 1.181 98 A CA 1.788 53.492 52.037 -0.554 0.000 0.627 98 A CB -0.590 17.540 19.000 -1.449 0.000 0.818 98 A HN 0.626 nan 8.150 nan 0.000 0.445 99 L N -0.126 121.095 121.223 -0.004 0.000 2.056 99 L HA -0.070 4.270 4.340 -0.001 0.000 0.207 99 L C 2.246 179.194 176.870 0.130 0.000 1.078 99 L CA 1.600 56.608 54.840 0.280 0.000 0.749 99 L CB -0.381 41.912 42.059 0.390 0.000 0.901 99 L HN 0.442 nan 8.230 nan 0.000 0.433 100 I N -0.309 120.328 120.570 0.111 0.000 2.208 100 I HA -0.331 3.839 4.170 -0.001 0.000 0.245 100 I C 2.401 178.556 176.117 0.064 0.000 1.097 100 I CA 1.453 62.794 61.300 0.068 0.000 1.363 100 I CB -0.657 37.373 38.000 0.050 0.000 1.051 100 I HN 0.444 nan 8.210 nan 0.000 0.413 101 N N 1.402 120.123 118.700 0.035 0.000 2.036 101 N HA -0.219 4.520 4.740 -0.001 0.000 0.195 101 N C 1.968 177.544 175.510 0.110 0.000 1.037 101 N CA 1.916 55.001 53.050 0.058 0.000 0.855 101 N CB -0.158 38.359 38.487 0.050 0.000 1.033 101 N HN 0.278 nan 8.380 nan 0.000 0.423 102 M N 0.043 119.664 119.600 0.035 0.000 2.080 102 M HA -0.162 4.318 4.480 -0.001 0.000 0.260 102 M C 2.253 178.479 176.300 -0.123 0.000 1.068 102 M CA 1.278 56.496 55.300 -0.138 0.000 1.109 102 M CB -0.289 32.145 32.600 -0.277 0.000 1.342 102 M HN -0.029 nan 8.290 nan 0.000 0.405 103 V N -0.180 119.701 119.914 -0.055 0.000 2.343 103 V HA -0.269 3.851 4.120 -0.001 0.000 0.247 103 V C 2.116 178.217 176.094 0.012 0.000 1.051 103 V CA 1.836 64.102 62.300 -0.057 0.000 1.036 103 V CB -0.817 30.975 31.823 -0.052 0.000 0.654 103 V HN 0.360 nan 8.190 nan 0.000 0.451 104 F N 0.702 120.619 119.950 -0.055 0.000 2.126 104 F HA -0.248 4.278 4.527 -0.002 0.000 0.299 104 F C 2.576 178.379 175.800 0.005 0.000 1.096 104 F CA 2.429 60.420 58.000 -0.015 0.000 1.255 104 F CB -0.235 38.776 39.000 0.019 0.000 0.997 104 F HN 0.136 nan 8.300 nan 0.000 0.479 105 Q N -0.079 119.899 119.800 0.297 0.000 2.096 105 Q HA -0.150 4.190 4.340 -0.001 0.000 0.197 105 Q C 1.878 177.922 176.000 0.073 0.000 0.964 105 Q CA 1.836 57.776 55.803 0.228 0.000 0.838 105 Q CB -0.046 28.850 28.738 0.263 0.000 0.906 105 Q HN 0.629 nan 8.270 nan 0.000 0.444 106 M N -2.639 116.943 119.600 -0.029 0.000 2.306 106 M HA 0.417 4.896 4.480 -0.001 0.000 0.292 106 M C 0.305 176.546 176.300 -0.097 0.000 1.018 106 M CA 0.415 55.677 55.300 -0.063 0.000 1.007 106 M CB 1.543 34.070 32.600 -0.122 0.000 1.510 106 M HN 0.091 nan 8.290 nan 0.000 0.537 107 G N 1.999 110.733 108.800 -0.111 0.000 2.712 107 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.686 107 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.686 107 G C -0.063 174.763 174.900 -0.124 0.000 1.321 107 G CA 0.079 45.110 45.100 -0.115 0.000 0.813 107 G HN 0.583 nan 8.290 nan 0.000 0.599 108 E N -0.464 119.671 120.200 -0.108 0.000 2.033 108 E HA -0.268 4.082 4.350 -0.001 0.000 0.199 108 E C 2.758 179.300 176.600 -0.096 0.000 1.011 108 E CA 3.173 59.513 56.400 -0.101 0.000 0.815 108 E CB -0.346 29.303 29.700 -0.085 0.000 0.755 108 E HN 0.989 nan 8.360 nan 0.000 0.451 109 T N -2.070 112.440 114.554 -0.074 0.000 2.833 109 T HA -0.059 4.291 4.350 -0.001 0.000 0.269 109 T C 1.966 176.636 174.700 -0.050 0.000 1.054 109 T CA 1.245 63.315 62.100 -0.050 0.000 1.135 109 T CB -0.903 67.945 68.868 -0.033 0.000 0.869 109 T HN 0.294 nan 8.240 nan 0.000 0.466 110 G N 1.357 110.111 108.800 -0.077 0.000 2.459 110 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.217 110 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.217 110 G C 1.646 176.401 174.900 -0.242 0.000 1.183 110 G CA 1.173 46.218 45.100 -0.091 0.000 0.776 110 G HN 0.503 nan 8.290 nan 0.000 0.552 111 V N 1.472 121.160 119.914 -0.376 0.000 2.453 111 V HA -0.007 4.112 4.120 -0.001 0.000 0.247 111 V C 3.269 179.189 176.094 -0.290 0.000 1.048 111 V CA 1.652 63.592 62.300 -0.600 0.000 1.049 111 V CB -0.728 30.824 31.823 -0.451 0.000 0.672 111 V HN 0.473 nan 8.190 nan 0.000 0.457 112 A N 0.825 123.565 122.820 -0.133 0.000 2.024 112 A HA -0.081 4.238 4.320 -0.001 0.000 0.220 112 A C 2.264 179.868 177.584 0.033 0.000 1.164 112 A CA 1.745 53.758 52.037 -0.040 0.000 0.643 112 A CB -0.873 18.107 19.000 -0.034 0.000 0.806 112 A HN 0.554 nan 8.150 nan 0.000 0.451 113 G N -2.031 106.821 108.800 0.087 0.000 2.813 113 G HA2 0.150 4.109 3.960 -0.001 0.000 0.209 113 G HA3 0.150 4.109 3.960 -0.001 0.000 0.209 113 G C 0.272 175.340 174.900 0.281 0.000 1.150 113 G CA -0.142 45.057 45.100 0.165 0.000 0.785 113 G HN 0.324 nan 8.290 nan 0.000 0.535 114 F N 2.631 122.567 119.950 -0.024 0.000 2.668 114 F HA 0.207 4.732 4.527 -0.002 0.000 0.365 114 F C 1.966 177.750 175.800 -0.027 0.000 1.165 114 F CA -0.736 57.250 58.000 -0.023 0.000 1.344 114 F CB -0.852 38.124 39.000 -0.039 0.000 1.658 114 F HN -0.063 nan 8.300 nan 0.000 0.620 115 T N -0.533 114.092 114.554 0.118 0.000 2.665 115 T HA -0.252 4.098 4.350 -0.001 0.000 0.268 115 T C 2.033 176.750 174.700 0.029 0.000 1.035 115 T CA 1.786 63.919 62.100 0.056 0.000 1.151 115 T CB -0.032 68.853 68.868 0.030 0.000 0.862 115 T HN 0.357 nan 8.240 nan 0.000 0.438 116 N N 1.047 119.752 118.700 0.008 0.000 2.142 116 N HA -0.019 4.720 4.740 -0.001 0.000 0.186 116 N C 2.237 177.742 175.510 -0.008 0.000 1.023 116 N CA 1.121 54.163 53.050 -0.012 0.000 0.852 116 N CB -0.494 37.973 38.487 -0.032 0.000 0.998 116 N HN 0.318 nan 8.380 nan 0.000 0.424 117 S N 1.630 117.340 115.700 0.017 0.000 2.368 117 S HA 0.008 4.477 4.470 -0.001 0.000 0.225 117 S C 2.222 176.814 174.600 -0.012 0.000 1.030 117 S CA 0.664 58.876 58.200 0.021 0.000 0.999 117 S CB -0.336 62.932 63.200 0.113 0.000 0.844 117 S HN 0.225 nan 8.310 nan 0.000 0.459 118 L N 1.066 122.300 121.223 0.018 0.000 2.046 118 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 118 L C 2.808 179.665 176.870 -0.021 0.000 1.077 118 L CA 1.316 56.153 54.840 -0.006 0.000 0.747 118 L CB -0.451 41.622 42.059 0.022 0.000 0.896 118 L HN 0.258 nan 8.230 nan 0.000 0.432 119 R N 0.289 120.778 120.500 -0.019 0.000 2.083 119 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 119 R C 2.336 178.596 176.300 -0.067 0.000 1.137 119 R CA 1.695 57.773 56.100 -0.036 0.000 0.951 119 R CB -0.178 30.104 30.300 -0.030 0.000 0.851 119 R HN 0.282 nan 8.270 nan 0.000 0.434 120 M N 0.417 119.974 119.600 -0.071 0.000 2.159 120 M HA -0.175 4.305 4.480 -0.001 0.000 0.263 120 M C 2.237 178.443 176.300 -0.157 0.000 1.063 120 M CA 1.528 56.764 55.300 -0.106 0.000 1.110 120 M CB -0.192 32.364 32.600 -0.074 0.000 1.374 120 M HN 0.182 nan 8.290 nan 0.000 0.411 121 L N -0.433 120.728 121.223 -0.102 0.000 2.017 121 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 121 L C 2.662 179.475 176.870 -0.094 0.000 1.073 121 L CA 1.296 56.106 54.840 -0.049 0.000 0.745 121 L CB -0.677 41.367 42.059 -0.025 0.000 0.894 121 L HN 0.291 nan 8.230 nan 0.000 0.432 122 Q N 0.330 120.090 119.800 -0.067 0.000 2.135 122 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 122 Q C 2.075 177.998 176.000 -0.128 0.000 0.981 122 Q CA 1.720 57.490 55.803 -0.056 0.000 0.856 122 Q CB -0.072 28.646 28.738 -0.033 0.000 0.902 122 Q HN 0.466 nan 8.270 nan 0.000 0.425 123 Q N -0.221 119.468 119.800 -0.184 0.000 2.472 123 Q HA 0.024 4.363 4.340 -0.001 0.000 0.208 123 Q C -0.407 175.359 176.000 -0.390 0.000 0.958 123 Q CA 0.351 56.020 55.803 -0.222 0.000 0.932 123 Q CB 0.327 28.957 28.738 -0.180 0.000 1.007 123 Q HN 0.259 nan 8.270 nan 0.000 0.508 124 K N 0.384 120.382 120.400 -0.670 0.000 3.117 124 K HA -0.201 4.118 4.320 -0.001 0.000 0.269 124 K C -0.717 175.119 176.600 -1.273 0.000 1.098 124 K CA 0.475 55.901 56.287 -1.436 0.000 0.785 124 K CB -1.245 30.720 32.500 -0.891 0.000 1.242 124 K HN 0.241 nan 8.250 nan 0.000 0.491 125 R N 0.259 120.303 120.500 -0.760 0.000 3.171 125 R HA 0.093 4.432 4.340 -0.001 0.000 0.241 125 R C 0.682 176.843 176.300 -0.231 0.000 1.421 125 R CA -0.285 55.573 56.100 -0.403 0.000 1.444 125 R CB -0.152 30.016 30.300 -0.221 0.000 1.247 125 R HN 0.304 nan 8.270 nan 0.000 0.636 126 W N 0.521 121.824 121.300 0.006 0.000 2.358 126 W HA -0.159 4.501 4.660 0.000 0.000 0.303 126 W C 1.222 177.757 176.519 0.026 0.000 1.208 126 W CA 0.371 57.730 57.345 0.023 0.000 1.274 126 W CB 0.059 29.542 29.460 0.038 0.000 1.138 126 W HN 0.385 nan 8.180 nan 0.000 0.515 127 D N -0.006 120.528 120.400 0.223 0.000 2.117 127 D HA -0.188 4.451 4.640 -0.001 0.000 0.198 127 D C 1.832 178.181 176.300 0.082 0.000 0.982 127 D CA 1.504 55.585 54.000 0.135 0.000 0.828 127 D CB -0.491 40.364 40.800 0.092 0.000 0.967 127 D HN 0.221 nan 8.370 nan 0.000 0.464 128 E N 0.153 120.379 120.200 0.043 0.000 2.051 128 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 128 E C 1.999 178.609 176.600 0.018 0.000 0.991 128 E CA 1.006 57.411 56.400 0.009 0.000 0.799 128 E CB -0.026 29.659 29.700 -0.025 0.000 0.748 128 E HN 0.197 nan 8.360 nan 0.000 0.449 129 A N 1.541 124.382 122.820 0.035 0.000 1.883 129 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 129 A C 1.566 179.194 177.584 0.074 0.000 1.186 129 A CA 1.320 53.380 52.037 0.038 0.000 0.624 129 A CB -0.881 18.151 19.000 0.054 0.000 0.822 129 A HN 0.411 nan 8.150 nan 0.000 0.444 133 L N 1.809 123.083 121.223 0.085 0.000 2.191 133 L HA 0.049 4.389 4.340 -0.001 0.000 0.212 133 L C 2.426 179.429 176.870 0.222 0.000 1.103 133 L CA 1.704 56.695 54.840 0.252 0.000 0.769 133 L CB -0.223 42.081 42.059 0.409 0.000 0.908 133 L HN 0.253 nan 8.230 nan 0.000 0.438 134 A N -0.700 122.085 122.820 -0.058 0.000 2.167 134 A HA -0.065 4.254 4.320 -0.001 0.000 0.214 134 A C 1.316 178.704 177.584 -0.327 0.000 1.151 134 A CA 0.549 52.297 52.037 -0.481 0.000 0.735 134 A CB -0.177 18.276 19.000 -0.912 0.000 0.802 134 A HN 0.233 nan 8.150 nan 0.000 0.467 135 K N 1.887 122.207 120.400 -0.133 0.000 2.751 135 K HA 0.212 4.531 4.320 -0.001 0.000 0.252 135 K C -0.594 175.988 176.600 -0.031 0.000 1.277 135 K CA 0.221 56.459 56.287 -0.081 0.000 1.226 135 K CB -0.241 32.208 32.500 -0.085 0.000 1.658 135 K HN 0.516 nan 8.250 nan 0.000 0.303 136 S N -1.268 114.472 115.700 0.067 0.000 2.550 136 S HA 0.285 4.754 4.470 -0.001 0.000 0.270 136 S C 0.569 175.299 174.600 0.217 0.000 1.145 136 S CA -1.141 57.138 58.200 0.130 0.000 0.852 136 S CB 2.176 65.552 63.200 0.294 0.000 1.119 136 S HN 0.451 nan 8.310 nan 0.000 0.465 137 R N -0.058 120.566 120.500 0.207 0.000 2.091 137 R HA -0.136 4.204 4.340 -0.001 0.000 0.238 137 R C 1.877 178.355 176.300 0.297 0.000 1.136 137 R CA 2.154 58.379 56.100 0.209 0.000 0.959 137 R CB -0.519 29.892 30.300 0.185 0.000 0.856 137 R HN 0.796 nan 8.270 nan 0.000 0.437 138 W N 0.734 122.159 121.300 0.208 0.000 2.302 138 W HA -0.334 4.326 4.660 0.000 0.000 0.320 138 W C 1.938 178.581 176.519 0.205 0.000 1.241 138 W CA 2.093 59.572 57.345 0.225 0.000 1.264 138 W CB -1.120 28.535 29.460 0.324 0.000 1.154 138 W HN 0.231 nan 8.180 nan 0.000 0.483 139 Y N 1.616 121.861 120.300 -0.091 0.000 2.181 139 Y HA -0.263 4.286 4.550 -0.001 0.000 0.288 139 Y C 2.479 178.277 175.900 -0.171 0.000 1.146 139 Y CA 2.654 60.553 58.100 -0.335 0.000 1.164 139 Y CB -0.941 37.410 38.460 -0.181 0.000 0.982 139 Y HN -0.015 nan 8.280 nan 0.000 0.515 140 N N -0.263 118.490 118.700 0.089 0.000 2.188 140 N HA -0.165 4.574 4.740 -0.001 0.000 0.184 140 N C 1.559 177.030 175.510 -0.066 0.000 1.018 140 N CA 1.412 54.472 53.050 0.018 0.000 0.858 140 N CB -0.121 38.423 38.487 0.094 0.000 0.989 140 N HN 0.516 nan 8.380 nan 0.000 0.426 141 Q N -0.177 119.607 119.800 -0.027 0.000 2.212 141 Q HA 0.011 4.350 4.340 -0.001 0.000 0.199 141 Q C 0.738 176.695 176.000 -0.072 0.000 0.950 141 Q CA 0.896 56.686 55.803 -0.022 0.000 0.863 141 Q CB -0.082 28.683 28.738 0.045 0.000 0.944 141 Q HN 0.404 nan 8.270 nan 0.000 0.465 142 T N -1.720 112.749 114.554 -0.142 0.000 3.466 142 T HA 0.286 4.636 4.350 -0.001 0.000 0.297 142 T C -2.250 172.223 174.700 -0.379 0.000 1.640 142 T CA -1.541 60.451 62.100 -0.181 0.000 1.631 142 T CB 1.307 70.140 68.868 -0.059 0.000 0.928 142 T HN -0.089 nan 8.240 nan 0.000 0.688 143 P HA -0.051 nan 4.420 nan 0.000 0.217 143 P C 1.087 178.090 177.300 -0.495 0.000 1.151 143 P CA 0.936 63.603 63.100 -0.722 0.000 0.828 143 P CB 0.255 31.557 31.700 -0.663 0.000 0.788 144 N N -0.103 118.421 118.700 -0.294 0.000 2.142 144 N HA -0.116 4.623 4.740 -0.001 0.000 0.186 144 N C 2.017 177.425 175.510 -0.171 0.000 1.023 144 N CA 0.859 53.789 53.050 -0.199 0.000 0.852 144 N CB -0.800 37.604 38.487 -0.138 0.000 0.998 144 N HN 0.136 nan 8.380 nan 0.000 0.424 145 R N 0.827 121.240 120.500 -0.145 0.000 2.075 145 R HA 0.041 4.380 4.340 -0.001 0.000 0.232 145 R C 1.883 178.144 176.300 -0.064 0.000 1.126 145 R CA 1.224 57.295 56.100 -0.047 0.000 0.963 145 R CB -0.240 30.087 30.300 0.045 0.000 0.858 145 R HN 0.173 nan 8.270 nan 0.000 0.435 146 A N 1.457 124.079 122.820 -0.330 0.000 1.908 146 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 146 A C 2.058 179.528 177.584 -0.190 0.000 1.181 146 A CA 1.640 53.299 52.037 -0.631 0.000 0.627 146 A CB -0.343 17.890 19.000 -1.278 0.000 0.818 146 A HN 0.333 nan 8.150 nan 0.000 0.445 147 K N -0.659 119.656 120.400 -0.142 0.000 2.063 147 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 147 K C 2.340 178.951 176.600 0.019 0.000 1.048 147 K CA 1.571 57.864 56.287 0.009 0.000 0.928 147 K CB -0.195 32.286 32.500 -0.031 0.000 0.713 147 K HN 0.413 nan 8.250 nan 0.000 0.442 148 R N 0.334 120.810 120.500 -0.040 0.000 2.073 148 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 148 R C 2.323 178.707 176.300 0.141 0.000 1.134 148 R CA 1.352 57.404 56.100 -0.080 0.000 0.952 148 R CB -0.456 29.628 30.300 -0.360 0.000 0.850 148 R HN 0.024 nan 8.270 nan 0.000 0.433 149 V N 1.395 121.459 119.914 0.249 0.000 2.307 149 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 149 V C 2.272 178.533 176.094 0.278 0.000 1.045 149 V CA 1.683 64.168 62.300 0.309 0.000 1.024 149 V CB -0.378 31.765 31.823 0.534 0.000 0.651 149 V HN 0.266 nan 8.190 nan 0.000 0.449 150 I N -0.048 120.747 120.570 0.375 0.000 2.226 150 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 150 I C 2.553 178.823 176.117 0.255 0.000 1.100 150 I CA 1.784 63.332 61.300 0.414 0.000 1.374 150 I CB -0.627 37.572 38.000 0.332 0.000 1.057 150 I HN 0.302 nan 8.210 nan 0.000 0.413 151 T N 0.117 114.759 114.554 0.148 0.000 2.720 151 T HA -0.178 4.171 4.350 -0.001 0.000 0.268 151 T C 1.888 176.599 174.700 0.019 0.000 1.037 151 T CA 2.074 64.220 62.100 0.077 0.000 1.144 151 T CB -0.346 68.548 68.868 0.043 0.000 0.864 151 T HN 0.403 nan 8.240 nan 0.000 0.444 152 T N 1.604 116.151 114.554 -0.013 0.000 2.708 152 T HA -0.038 4.311 4.350 -0.001 0.000 0.266 152 T C 1.574 176.114 174.700 -0.266 0.000 1.037 152 T CA 1.026 63.004 62.100 -0.204 0.000 1.146 152 T CB -0.489 68.218 68.868 -0.269 0.000 0.865 152 T HN 0.270 nan 8.240 nan 0.000 0.435 153 F N 1.277 121.174 119.950 -0.088 0.000 2.186 153 F HA 0.091 4.618 4.527 -0.000 0.000 0.299 153 F C 2.559 178.245 175.800 -0.190 0.000 1.090 153 F CA 0.566 58.491 58.000 -0.126 0.000 1.307 153 F CB -0.421 38.622 39.000 0.071 0.000 1.019 153 F HN -0.007 nan 8.300 nan 0.000 0.489 154 R N -0.005 120.573 120.500 0.130 0.000 2.075 154 R HA -0.132 4.207 4.340 -0.001 0.000 0.232 154 R C 2.091 178.336 176.300 -0.093 0.000 1.126 154 R CA 2.039 58.197 56.100 0.096 0.000 0.963 154 R CB -0.344 30.031 30.300 0.126 0.000 0.858 154 R HN 0.404 nan 8.270 nan 0.000 0.435 155 T N -4.546 109.915 114.554 -0.155 0.000 3.023 155 T HA 0.203 4.552 4.350 -0.001 0.000 0.249 155 T C 1.288 175.806 174.700 -0.304 0.000 1.050 155 T CA 0.524 62.515 62.100 -0.182 0.000 1.088 155 T CB 0.597 69.406 68.868 -0.099 0.000 0.946 155 T HN 0.378 nan 8.240 nan 0.000 0.480 156 G N 1.909 110.465 108.800 -0.407 0.000 2.160 156 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.251 156 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.251 156 G C 0.218 174.880 174.900 -0.396 0.000 1.008 156 G CA 0.783 45.607 45.100 -0.459 0.000 0.724 156 G HN 1.266 nan 8.290 nan 0.000 0.514 157 T N -4.491 109.854 114.554 -0.348 0.000 2.926 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.289 157 T C 0.395 174.914 174.700 -0.302 0.000 1.054 157 T CA -0.599 61.340 62.100 -0.268 0.000 1.015 157 T CB 1.429 70.246 68.868 -0.085 0.000 1.167 157 T HN 0.300 nan 8.240 nan 0.000 0.526 158 W N 0.359 121.663 121.300 0.007 0.000 3.400 158 W HA 0.246 4.906 4.660 -0.000 0.000 0.347 158 W C 0.779 177.359 176.519 0.102 0.000 1.218 158 W CA -0.595 56.789 57.345 0.065 0.000 1.837 158 W CB 0.021 29.501 29.460 0.034 0.000 1.067 158 W HN 0.757 nan 8.180 nan 0.000 0.701 159 D N 0.850 121.377 120.400 0.211 0.000 2.158 159 D HA -0.221 4.418 4.640 -0.001 0.000 0.197 159 D C 2.227 178.596 176.300 0.115 0.000 0.995 159 D CA 1.714 55.796 54.000 0.136 0.000 0.846 159 D CB -0.432 40.406 40.800 0.064 0.000 0.941 159 D HN 0.178 nan 8.370 nan 0.000 0.456 160 A N -0.914 121.974 122.820 0.114 0.000 2.168 160 A HA -0.094 4.225 4.320 -0.001 0.000 0.215 160 A C 1.068 178.518 177.584 -0.223 0.000 1.152 160 A CA 0.687 52.686 52.037 -0.064 0.000 0.716 160 A CB -0.420 18.499 19.000 -0.134 0.000 0.794 160 A HN 0.292 nan 8.150 nan 0.000 0.465 161 Y N -0.999 119.381 120.300 0.133 0.000 2.481 161 Y HA 0.197 4.747 4.550 -0.001 0.000 0.247 161 Y C 1.888 177.816 175.900 0.046 0.000 1.151 161 Y CA -0.342 57.815 58.100 0.094 0.000 1.238 161 Y CB 0.262 38.799 38.460 0.128 0.000 1.179 161 Y HN 0.144 nan 8.280 nan 0.000 0.524 162 K N 1.361 121.860 120.400 0.165 0.000 1.988 162 K HA -0.192 4.127 4.320 -0.001 0.000 0.221 162 K C 0.701 177.332 176.600 0.052 0.000 1.053 162 K CA 1.889 58.234 56.287 0.098 0.000 0.959 162 K CB -0.352 32.197 32.500 0.083 0.000 0.728 162 K HN 0.447 nan 8.250 nan 0.000 0.447 163 N N 1.150 119.869 118.700 0.031 0.000 2.994 163 N HA 0.104 4.843 4.740 -0.001 0.000 0.306 163 N C -0.813 174.700 175.510 0.005 0.000 1.348 163 N CA -0.059 52.999 53.050 0.013 0.000 1.109 163 N CB 0.305 38.795 38.487 0.005 0.000 1.415 163 N HN -0.057 nan 8.380 nan 0.000 0.529 164 L N 0.000 121.235 121.223 0.020 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.851 54.840 0.018 0.000 0.813 164 L CB 0.000 42.073 42.059 0.023 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502