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 3ejm_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DNCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI RENLIHASDS EDSAVDEISI WFPE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.906 176.870 0.060 0.000 1.165 1 L CA 0.000 54.876 54.840 0.060 0.000 0.813 1 L CB 0.000 42.090 42.059 0.052 0.000 0.961 2 Q N 2.409 122.254 119.800 0.075 0.000 2.423 2 Q HA 0.732 5.072 4.340 -0.000 0.000 0.278 2 Q C -1.165 174.873 176.000 0.063 0.000 1.097 2 Q CA -1.041 54.798 55.803 0.060 0.000 0.809 2 Q CB 3.167 31.937 28.738 0.053 0.000 1.391 2 Q HN 0.486 nan 8.270 nan 0.000 0.428 3 R N 0.333 120.862 120.500 0.049 0.000 2.637 3 R HA 0.603 4.943 4.340 -0.000 0.000 0.291 3 R C -0.822 175.506 176.300 0.045 0.000 0.963 3 R CA -0.496 55.632 56.100 0.047 0.000 0.901 3 R CB 2.237 32.556 30.300 0.032 0.000 1.160 3 R HN 0.431 nan 8.270 nan 0.000 0.457 4 T N 2.019 116.602 114.554 0.049 0.000 2.906 4 T HA 0.374 4.724 4.350 -0.000 0.000 0.295 4 T C -1.452 173.311 174.700 0.105 0.000 1.061 4 T CA -0.714 61.420 62.100 0.057 0.000 1.000 4 T CB 1.242 70.106 68.868 -0.007 0.000 1.103 4 T HN 0.234 nan 8.240 nan 0.000 0.486 5 L N 5.102 126.414 121.223 0.147 0.000 2.282 5 L HA 0.729 5.069 4.340 -0.000 0.000 0.288 5 L C -1.206 175.782 176.870 0.198 0.000 1.033 5 L CA -0.471 54.485 54.840 0.193 0.000 0.807 5 L CB 1.091 43.313 42.059 0.272 0.000 1.209 5 L HN 0.473 nan 8.230 nan 0.000 0.423 6 V N 6.387 126.399 119.914 0.163 0.000 2.555 6 V HA 0.472 4.592 4.120 -0.000 0.000 0.302 6 V C 0.058 176.168 176.094 0.026 0.000 1.038 6 V CA -0.645 61.746 62.300 0.152 0.000 0.887 6 V CB 2.147 34.130 31.823 0.266 0.000 0.991 6 V HN 0.619 nan 8.190 nan 0.000 0.434 7 L N 5.386 126.606 121.223 -0.004 0.000 2.313 7 L HA 0.556 4.896 4.340 -0.000 0.000 0.283 7 L C -0.656 176.203 176.870 -0.018 0.000 1.013 7 L CA -0.738 53.996 54.840 -0.175 0.000 0.816 7 L CB 1.717 43.530 42.059 -0.410 0.000 1.236 7 L HN 0.377 nan 8.230 nan 0.000 0.419 8 I N 3.447 124.029 120.570 0.019 0.000 2.337 8 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 8 I C 0.483 176.681 176.117 0.136 0.000 1.046 8 I CA -0.195 61.153 61.300 0.081 0.000 1.324 8 I CB 0.648 38.701 38.000 0.088 0.000 1.409 8 I HN 0.586 nan 8.210 nan 0.000 0.494 9 K N 7.633 128.106 120.400 0.122 0.000 2.090 9 K HA 0.303 4.623 4.320 -0.000 0.000 0.250 9 K C -1.540 175.168 176.600 0.180 0.000 1.004 9 K CA -1.370 54.973 56.287 0.093 0.000 0.919 9 K CB 0.552 33.150 32.500 0.164 0.000 1.045 9 K HN 0.177 nan 8.250 nan 0.000 0.471 10 P HA -0.213 nan 4.420 nan 0.000 0.219 10 P C 0.467 177.910 177.300 0.239 0.000 1.146 10 P CA 1.317 64.442 63.100 0.041 0.000 0.808 10 P CB 0.082 31.598 31.700 -0.306 0.000 0.779 11 D N -0.241 120.357 120.400 0.330 0.000 2.178 11 D HA -0.133 4.507 4.640 -0.000 0.000 0.202 11 D C 1.755 178.171 176.300 0.193 0.000 0.974 11 D CA 1.396 55.588 54.000 0.321 0.000 0.841 11 D CB -1.047 39.966 40.800 0.354 0.000 0.953 11 D HN 0.109 nan 8.370 nan 0.000 0.478 12 A N 0.213 123.125 122.820 0.154 0.000 1.933 12 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 12 A C 2.083 179.624 177.584 -0.071 0.000 1.175 12 A CA 1.025 53.059 52.037 -0.004 0.000 0.628 12 A CB -1.060 17.874 19.000 -0.109 0.000 0.814 12 A HN 0.207 nan 8.150 nan 0.000 0.444 13 F N -0.241 119.751 119.950 0.070 0.000 2.113 13 F HA -0.092 4.435 4.527 0.000 0.000 0.297 13 F C 2.389 178.228 175.800 0.065 0.000 1.103 13 F CA 1.623 59.667 58.000 0.074 0.000 1.248 13 F CB -0.454 38.595 39.000 0.081 0.000 0.999 13 F HN 0.316 nan 8.300 nan 0.000 0.475 14 E N 0.825 121.176 120.200 0.250 0.000 2.160 14 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 14 E C 1.727 178.391 176.600 0.107 0.000 0.991 14 E CA 1.490 57.986 56.400 0.161 0.000 0.810 14 E CB -0.147 29.642 29.700 0.148 0.000 0.742 14 E HN 0.276 nan 8.360 nan 0.000 0.466 15 R N -0.554 119.997 120.500 0.086 0.000 2.362 15 R HA 0.248 4.588 4.340 -0.000 0.000 0.227 15 R C -0.177 176.137 176.300 0.023 0.000 0.905 15 R CA 0.624 56.753 56.100 0.048 0.000 1.067 15 R CB 0.370 30.694 30.300 0.041 0.000 1.078 15 R HN -0.025 nan 8.270 nan 0.000 0.516 16 S N 0.748 116.459 115.700 0.018 0.000 3.706 16 S HA -0.132 4.338 4.470 -0.000 0.000 0.363 16 S C 0.375 174.950 174.600 -0.041 0.000 0.999 16 S CA 0.444 58.637 58.200 -0.011 0.000 1.143 16 S CB -1.327 61.878 63.200 0.009 0.000 0.902 16 S HN 0.406 nan 8.310 nan 0.000 0.476 17 L N -0.626 120.554 121.223 -0.072 0.000 2.857 17 L HA 0.175 4.515 4.340 -0.000 0.000 0.249 17 L C 1.838 178.640 176.870 -0.113 0.000 1.172 17 L CA -0.092 54.707 54.840 -0.069 0.000 0.980 17 L CB 0.248 42.283 42.059 -0.040 0.000 1.299 17 L HN 0.330 nan 8.230 nan 0.000 0.535 18 V N 0.729 120.523 119.914 -0.200 0.000 2.255 18 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 18 V C 2.749 178.776 176.094 -0.112 0.000 1.051 18 V CA 2.275 64.423 62.300 -0.254 0.000 1.018 18 V CB -0.668 30.898 31.823 -0.428 0.000 0.641 18 V HN 0.559 nan 8.190 nan 0.000 0.445 19 A N -0.028 122.746 122.820 -0.077 0.000 1.933 19 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 19 A C 2.191 179.764 177.584 -0.018 0.000 1.175 19 A CA 2.002 54.021 52.037 -0.029 0.000 0.628 19 A CB -0.523 18.465 19.000 -0.021 0.000 0.814 19 A HN 0.610 nan 8.150 nan 0.000 0.444 20 E N 0.465 120.649 120.200 -0.027 0.000 2.058 20 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 20 E C 1.638 178.230 176.600 -0.013 0.000 0.997 20 E CA 1.760 58.149 56.400 -0.017 0.000 0.801 20 E CB -0.424 29.265 29.700 -0.020 0.000 0.746 20 E HN 0.642 nan 8.360 nan 0.000 0.450 21 I N -0.160 120.398 120.570 -0.020 0.000 2.163 21 I HA -0.255 3.915 4.170 -0.000 0.000 0.240 21 I C 2.610 178.732 176.117 0.009 0.000 1.081 21 I CA 1.303 62.596 61.300 -0.010 0.000 1.353 21 I CB -0.298 37.693 38.000 -0.015 0.000 1.054 21 I HN 0.180 nan 8.210 nan 0.000 0.407 22 M N 0.367 119.986 119.600 0.032 0.000 2.149 22 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 22 M C 2.338 178.676 176.300 0.064 0.000 1.064 22 M CA 1.990 57.343 55.300 0.088 0.000 1.102 22 M CB -0.818 31.845 32.600 0.106 0.000 1.369 22 M HN 0.409 nan 8.290 nan 0.000 0.408 23 G N 0.092 108.912 108.800 0.034 0.000 2.422 23 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 23 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 23 G C 1.605 176.513 174.900 0.014 0.000 1.146 23 G CA 0.535 45.651 45.100 0.026 0.000 0.769 23 G HN 0.394 nan 8.290 nan 0.000 0.547 24 R N -0.175 120.327 120.500 0.002 0.000 2.096 24 R HA 0.071 4.411 4.340 -0.000 0.000 0.235 24 R C 2.493 178.789 176.300 -0.007 0.000 1.127 24 R CA 1.077 57.174 56.100 -0.005 0.000 0.968 24 R CB -0.309 29.983 30.300 -0.013 0.000 0.861 24 R HN 0.391 nan 8.270 nan 0.000 0.440 25 I N 0.230 120.777 120.570 -0.038 0.000 2.286 25 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 25 I C 2.499 178.627 176.117 0.018 0.000 1.104 25 I CA 1.057 62.306 61.300 -0.085 0.000 1.397 25 I CB -0.297 37.459 38.000 -0.407 0.000 1.072 25 I HN 0.249 nan 8.210 nan 0.000 0.417 26 E N 1.772 121.996 120.200 0.040 0.000 2.085 26 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 26 E C 2.037 178.653 176.600 0.026 0.000 0.994 26 E CA 1.423 57.867 56.400 0.073 0.000 0.801 26 E CB 0.100 29.848 29.700 0.081 0.000 0.743 26 E HN 0.352 nan 8.360 nan 0.000 0.453 27 K N 0.090 120.497 120.400 0.011 0.000 2.362 27 K HA -0.144 4.176 4.320 -0.000 0.000 0.200 27 K C 1.884 178.462 176.600 -0.037 0.000 1.046 27 K CA 1.002 57.283 56.287 -0.010 0.000 0.952 27 K CB 0.038 32.535 32.500 -0.006 0.000 0.753 27 K HN -0.085 nan 8.250 nan 0.000 0.466 28 K N 0.529 120.906 120.400 -0.038 0.000 2.404 28 K HA -0.018 4.302 4.320 -0.000 0.000 0.194 28 K C -0.001 176.409 176.600 -0.316 0.000 1.023 28 K CA 0.365 56.588 56.287 -0.107 0.000 1.094 28 K CB 0.240 32.754 32.500 0.024 0.000 0.841 28 K HN -0.029 nan 8.250 nan 0.000 0.523 29 N N -1.097 117.471 118.700 -0.220 0.000 2.937 29 N HA -0.172 4.568 4.740 -0.000 0.000 0.248 29 N C -1.343 173.973 175.510 -0.323 0.000 1.069 29 N CA 0.468 53.373 53.050 -0.241 0.000 0.822 29 N CB -1.815 36.523 38.487 -0.248 0.000 1.122 29 N HN 0.166 nan 8.380 nan 0.000 0.554 30 F N 0.941 120.882 119.950 -0.015 0.000 2.389 30 F HA 0.403 4.930 4.527 -0.000 0.000 0.337 30 F C 1.233 177.119 175.800 0.143 0.000 1.112 30 F CA -0.079 57.940 58.000 0.030 0.000 1.192 30 F CB 0.746 39.699 39.000 -0.078 0.000 1.185 30 F HN -0.297 nan 8.300 nan 0.000 0.552 31 K N 3.686 124.309 120.400 0.372 0.000 2.221 31 K HA 0.460 4.780 4.320 -0.000 0.000 0.258 31 K C -0.529 176.216 176.600 0.241 0.000 0.944 31 K CA -0.568 55.867 56.287 0.247 0.000 0.823 31 K CB 2.124 34.703 32.500 0.133 0.000 1.113 31 K HN 0.540 nan 8.250 nan 0.000 0.431 32 I N 2.263 122.900 120.570 0.111 0.000 2.556 32 I HA -0.064 4.106 4.170 -0.000 0.000 0.284 32 I C 1.372 177.437 176.117 -0.087 0.000 1.114 32 I CA -0.045 61.188 61.300 -0.111 0.000 1.418 32 I CB 0.695 38.615 38.000 -0.133 0.000 1.394 32 I HN 0.285 nan 8.210 nan 0.000 0.552 33 V N 4.137 123.959 119.914 -0.153 0.000 3.048 33 V HA 0.118 4.238 4.120 -0.000 0.000 0.241 33 V C 0.498 176.475 176.094 -0.196 0.000 1.129 33 V CA 0.911 63.132 62.300 -0.133 0.000 1.128 33 V CB 0.645 32.400 31.823 -0.113 0.000 0.849 33 V HN 0.798 nan 8.190 nan 0.000 0.475 34 S N -0.322 115.185 115.700 -0.320 0.000 2.579 34 S HA 0.789 5.259 4.470 -0.000 0.000 0.272 34 S C -0.832 173.604 174.600 -0.274 0.000 1.141 34 S CA -0.406 57.567 58.200 -0.378 0.000 0.843 34 S CB 2.761 65.447 63.200 -0.858 0.000 1.122 34 S HN 0.246 nan 8.310 nan 0.000 0.468 35 M N 1.887 121.499 119.600 0.020 0.000 2.414 35 M HA 0.522 5.002 4.480 -0.000 0.000 0.287 35 M C -2.375 174.133 176.300 0.348 0.000 1.181 35 M CA -0.332 55.093 55.300 0.209 0.000 0.933 35 M CB 1.769 34.408 32.600 0.064 0.000 1.732 35 M HN 0.491 nan 8.290 nan 0.000 0.486 36 K N 3.650 124.265 120.400 0.358 0.000 2.507 36 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 36 K C -2.179 174.472 176.600 0.086 0.000 0.943 36 K CA -0.354 56.002 56.287 0.115 0.000 0.794 36 K CB 1.967 34.453 32.500 -0.023 0.000 1.188 36 K HN 0.721 nan 8.250 nan 0.000 0.428 37 F N 3.519 123.381 119.950 -0.146 0.000 2.408 37 F HA 0.460 4.987 4.527 -0.000 0.000 0.344 37 F C -1.198 174.443 175.800 -0.265 0.000 1.112 37 F CA -0.389 57.572 58.000 -0.065 0.000 1.096 37 F CB 0.677 39.667 39.000 -0.016 0.000 1.129 37 F HN 0.392 nan 8.300 nan 0.000 0.486 38 W N 5.298 126.078 121.300 -0.866 0.000 2.475 38 W HA 0.328 4.988 4.660 -0.000 0.000 0.320 38 W C 0.993 176.874 176.519 -1.063 0.000 1.022 38 W CA -0.590 56.356 57.345 -0.666 0.000 1.240 38 W CB 1.627 30.885 29.460 -0.338 0.000 1.328 38 W HN 0.627 nan 8.180 nan 0.000 0.439 39 S N 1.316 116.704 115.700 -0.520 0.000 2.399 39 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 39 S C 0.559 175.020 174.600 -0.232 0.000 1.022 39 S CA 0.883 58.886 58.200 -0.330 0.000 0.983 39 S CB 0.132 63.326 63.200 -0.009 0.000 0.803 39 S HN 0.474 nan 8.310 nan 0.000 0.480 40 K N 0.294 120.625 120.400 -0.116 0.000 2.606 40 K HA 0.546 4.866 4.320 -0.000 0.000 0.259 40 K C -1.240 175.356 176.600 -0.007 0.000 1.001 40 K CA -0.339 55.893 56.287 -0.092 0.000 0.881 40 K CB 1.466 33.922 32.500 -0.073 0.000 1.288 40 K HN 0.220 nan 8.250 nan 0.000 0.452 41 A N 4.633 127.399 122.820 -0.090 0.000 2.407 41 A HA 0.434 4.754 4.320 -0.000 0.000 0.248 41 A C -2.334 175.152 177.584 -0.163 0.000 1.082 41 A CA -1.056 50.865 52.037 -0.193 0.000 0.785 41 A CB -0.276 18.484 19.000 -0.399 0.000 1.020 41 A HN 0.480 nan 8.150 nan 0.000 0.489 42 P HA 0.109 nan 4.420 nan 0.000 0.268 42 P C 0.798 177.991 177.300 -0.178 0.000 1.204 42 P CA -0.187 62.831 63.100 -0.136 0.000 0.768 42 P CB 0.508 32.137 31.700 -0.118 0.000 0.842 43 R N 3.939 124.368 120.500 -0.118 0.000 2.117 43 R HA -0.244 4.096 4.340 -0.000 0.000 0.243 43 R C 1.855 178.093 176.300 -0.103 0.000 1.143 43 R CA 1.591 57.628 56.100 -0.104 0.000 0.968 43 R CB -0.360 29.899 30.300 -0.067 0.000 0.863 43 R HN 0.509 nan 8.270 nan 0.000 0.444 44 N N 0.412 119.050 118.700 -0.103 0.000 2.120 44 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 44 N C 1.803 177.219 175.510 -0.156 0.000 1.024 44 N CA 1.080 54.075 53.050 -0.092 0.000 0.852 44 N CB -0.007 38.431 38.487 -0.082 0.000 1.003 44 N HN 0.153 nan 8.380 nan 0.000 0.424 45 L N 1.677 122.732 121.223 -0.281 0.000 2.012 45 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 45 L C 2.256 178.882 176.870 -0.406 0.000 1.073 45 L CA 1.166 55.709 54.840 -0.495 0.000 0.748 45 L CB -0.629 40.930 42.059 -0.833 0.000 0.891 45 L HN 0.209 nan 8.230 nan 0.000 0.431 46 I N -0.529 119.883 120.570 -0.264 0.000 2.226 46 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 46 I C 2.448 178.615 176.117 0.084 0.000 1.100 46 I CA 1.327 62.592 61.300 -0.058 0.000 1.374 46 I CB -1.233 36.744 38.000 -0.037 0.000 1.057 46 I HN 0.421 nan 8.210 nan 0.000 0.413 47 E N 0.116 120.350 120.200 0.055 0.000 2.110 47 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 47 E C 2.173 178.921 176.600 0.247 0.000 0.988 47 E CA 0.854 57.397 56.400 0.237 0.000 0.804 47 E CB -0.019 29.823 29.700 0.237 0.000 0.745 47 E HN 0.472 nan 8.360 nan 0.000 0.458 48 Q N -0.105 119.735 119.800 0.066 0.000 2.046 48 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 48 Q C 2.037 178.045 176.000 0.013 0.000 0.975 48 Q CA 1.506 57.314 55.803 0.009 0.000 0.836 48 Q CB -0.634 28.042 28.738 -0.103 0.000 0.896 48 Q HN 0.459 nan 8.270 nan 0.000 0.428 49 H N -0.664 118.322 119.070 -0.139 0.000 2.353 49 H HA -0.157 4.399 4.556 0.000 0.000 0.298 49 H C 0.518 175.722 175.328 -0.207 0.000 1.103 49 H CA 1.704 57.625 56.048 -0.212 0.000 1.293 49 H CB -0.047 29.543 29.762 -0.287 0.000 1.372 49 H HN 0.243 nan 8.280 nan 0.000 0.501 50 Y N 0.820 121.268 120.300 0.246 0.000 2.625 50 Y HA 0.094 4.644 4.550 -0.000 0.000 0.285 50 Y C 1.754 177.927 175.900 0.455 0.000 1.168 50 Y CA -0.345 57.975 58.100 0.366 0.000 1.250 50 Y CB 0.228 38.895 38.460 0.345 0.000 1.130 50 Y HN 0.314 nan 8.280 nan 0.000 0.526 51 K N -0.322 120.279 120.400 0.336 0.000 2.160 51 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 51 K C 0.978 177.634 176.600 0.093 0.000 1.047 51 K CA 1.753 58.147 56.287 0.179 0.000 0.930 51 K CB -0.060 32.480 32.500 0.066 0.000 0.720 51 K HN 0.219 nan 8.250 nan 0.000 0.450 52 E N 0.768 121.040 120.200 0.120 0.000 2.418 52 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 52 E C 1.033 177.538 176.600 -0.158 0.000 1.026 52 E CA 0.766 57.139 56.400 -0.045 0.000 0.862 52 E CB -0.031 29.613 29.700 -0.092 0.000 0.799 52 E HN 0.601 nan 8.360 nan 0.000 0.518 53 H N -0.646 118.511 119.070 0.145 0.000 2.542 53 H HA 0.142 4.698 4.556 0.000 0.000 0.283 53 H C 1.886 177.142 175.328 -0.119 0.000 1.059 53 H CA 0.547 56.669 56.048 0.123 0.000 1.162 53 H CB 0.530 30.521 29.762 0.383 0.000 1.539 53 H HN 0.099 nan 8.280 nan 0.000 0.543 54 S N 0.815 116.304 115.700 -0.351 0.000 2.400 54 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 54 S C 1.476 175.696 174.600 -0.634 0.000 1.025 54 S CA 1.058 58.601 58.200 -1.095 0.000 0.993 54 S CB 0.084 62.792 63.200 -0.820 0.000 0.808 54 S HN 0.228 nan 8.310 nan 0.000 0.478 55 E N 1.014 121.018 120.200 -0.327 0.000 2.479 55 E HA 0.207 4.557 4.350 -0.000 0.000 0.193 55 E C 0.200 176.688 176.600 -0.186 0.000 1.049 55 E CA 0.161 56.431 56.400 -0.216 0.000 0.870 55 E CB -0.186 29.423 29.700 -0.152 0.000 0.944 55 E HN 0.602 nan 8.360 nan 0.000 0.492 56 Q N 0.392 120.044 119.800 -0.247 0.000 2.373 56 Q HA 0.077 4.417 4.340 -0.000 0.000 0.255 56 Q C 1.388 177.187 176.000 -0.335 0.000 0.980 56 Q CA 0.085 55.655 55.803 -0.389 0.000 0.882 56 Q CB 1.162 29.331 28.738 -0.948 0.000 1.249 56 Q HN 0.126 nan 8.270 nan 0.000 0.438 57 S N 1.301 116.867 115.700 -0.224 0.000 2.442 57 S HA -0.186 4.284 4.470 -0.000 0.000 0.236 57 S C 1.386 175.978 174.600 -0.013 0.000 1.007 57 S CA 1.386 59.545 58.200 -0.067 0.000 0.965 57 S CB -0.401 62.805 63.200 0.011 0.000 0.773 57 S HN 0.669 nan 8.310 nan 0.000 0.504 58 Y N -1.009 119.342 120.300 0.086 0.000 2.490 58 Y HA 0.418 4.968 4.550 0.000 0.000 0.281 58 Y C 1.613 177.547 175.900 0.057 0.000 1.174 58 Y CA -1.188 56.940 58.100 0.045 0.000 1.295 58 Y CB -0.980 37.480 38.460 0.000 0.000 1.062 58 Y HN 0.220 nan 8.280 nan 0.000 0.522 59 F N 2.072 121.931 119.950 -0.152 0.000 2.043 59 F HA -0.276 4.251 4.527 0.000 0.000 0.297 59 F C 2.437 178.250 175.800 0.020 0.000 1.121 59 F CA 2.314 60.282 58.000 -0.053 0.000 1.199 59 F CB -0.399 38.549 39.000 -0.086 0.000 0.968 59 F HN 0.210 nan 8.300 nan 0.000 0.478 60 N N 0.106 118.840 118.700 0.056 0.000 2.142 60 N HA -0.196 4.544 4.740 -0.000 0.000 0.186 60 N C 1.401 176.866 175.510 -0.075 0.000 1.023 60 N CA 1.644 54.657 53.050 -0.060 0.000 0.852 60 N CB -0.294 38.233 38.487 0.068 0.000 0.998 60 N HN 0.313 nan 8.380 nan 0.000 0.424 61 D N 0.539 120.938 120.400 -0.003 0.000 2.123 61 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 61 D C 1.612 177.914 176.300 0.004 0.000 0.992 61 D CA 0.898 54.905 54.000 0.011 0.000 0.833 61 D CB -0.597 40.224 40.800 0.035 0.000 0.954 61 D HN 0.326 nan 8.370 nan 0.000 0.455 62 N N -0.024 118.659 118.700 -0.028 0.000 2.120 62 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 62 N C 1.668 177.120 175.510 -0.095 0.000 1.024 62 N CA 1.077 54.092 53.050 -0.058 0.000 0.852 62 N CB -0.319 38.064 38.487 -0.174 0.000 1.003 62 N HN 0.098 nan 8.380 nan 0.000 0.424 63 C N 0.404 119.556 119.300 -0.248 0.000 2.413 63 C HA -0.081 4.379 4.460 -0.000 0.000 0.276 63 C C 2.164 177.085 174.990 -0.114 0.000 1.248 63 C CA 0.651 59.532 59.018 -0.228 0.000 1.742 63 C CB -1.077 26.435 27.740 -0.381 0.000 2.017 63 C HN 0.524 nan 8.230 nan 0.000 0.481 64 D N 0.046 120.406 120.400 -0.068 0.000 2.104 64 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 64 D C 1.750 178.059 176.300 0.014 0.000 0.994 64 D CA 1.259 55.246 54.000 -0.022 0.000 0.830 64 D CB -0.657 40.148 40.800 0.007 0.000 0.959 64 D HN 0.601 nan 8.370 nan 0.000 0.452 65 F N 0.820 120.725 119.950 -0.074 0.000 2.126 65 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 65 F C 2.127 177.898 175.800 -0.050 0.000 1.096 65 F CA 1.182 59.148 58.000 -0.057 0.000 1.255 65 F CB -0.044 38.918 39.000 -0.063 0.000 0.997 65 F HN -0.183 nan 8.300 nan 0.000 0.479 66 M N 0.802 120.185 119.600 -0.362 0.000 2.374 66 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 66 M C 1.876 177.978 176.300 -0.330 0.000 1.067 66 M CA 1.157 56.189 55.300 -0.446 0.000 1.103 66 M CB -1.084 31.434 32.600 -0.136 0.000 1.402 66 M HN 0.309 nan 8.290 nan 0.000 0.444 67 V N -2.422 117.354 119.914 -0.230 0.000 3.542 67 V HA 0.144 4.264 4.120 -0.000 0.000 0.296 67 V C 1.739 177.735 176.094 -0.163 0.000 1.364 67 V CA 0.744 62.936 62.300 -0.180 0.000 1.118 67 V CB -1.040 30.709 31.823 -0.122 0.000 0.972 67 V HN 0.414 nan 8.190 nan 0.000 0.430 68 S N -0.265 115.318 115.700 -0.195 0.000 2.562 68 S HA 0.521 4.991 4.470 -0.000 0.000 0.221 68 S C 0.925 175.457 174.600 -0.113 0.000 0.975 68 S CA 0.590 58.722 58.200 -0.113 0.000 0.918 68 S CB 0.042 63.216 63.200 -0.043 0.000 0.772 68 S HN 1.210 nan 8.310 nan 0.000 0.531 69 G N 0.437 109.127 108.800 -0.183 0.000 2.554 69 G HA2 0.571 4.531 3.960 -0.000 0.000 0.306 69 G HA3 0.571 4.531 3.960 -0.000 0.000 0.306 69 G C -3.577 171.138 174.900 -0.307 0.000 1.320 69 G CA -1.195 43.797 45.100 -0.181 0.000 0.800 69 G HN 0.106 nan 8.290 nan 0.000 0.481 70 P HA 0.584 nan 4.420 nan 0.000 0.274 70 P C -0.559 176.291 177.300 -0.750 0.000 1.246 70 P CA -0.276 62.342 63.100 -0.803 0.000 0.795 70 P CB 1.040 31.980 31.700 -1.265 0.000 1.006 71 I N 0.527 120.769 120.570 -0.547 0.000 2.769 71 I HA 0.413 4.583 4.170 -0.000 0.000 0.298 71 I C -0.470 175.666 176.117 0.033 0.000 1.128 71 I CA -0.852 60.350 61.300 -0.164 0.000 1.031 71 I CB 2.123 39.959 38.000 -0.274 0.000 1.235 71 I HN 0.105 nan 8.210 nan 0.000 0.423 72 I N 3.579 124.296 120.570 0.244 0.000 2.389 72 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 72 I C -0.193 175.984 176.117 0.100 0.000 0.999 72 I CA -0.343 61.128 61.300 0.285 0.000 1.129 72 I CB 1.993 40.216 38.000 0.372 0.000 1.288 72 I HN 0.525 nan 8.210 nan 0.000 0.444 73 S N 7.168 122.947 115.700 0.132 0.000 2.508 73 S HA 0.811 5.281 4.470 -0.000 0.000 0.284 73 S C -0.585 174.176 174.600 0.268 0.000 1.192 73 S CA -0.659 57.531 58.200 -0.017 0.000 1.070 73 S CB 1.470 64.547 63.200 -0.205 0.000 1.004 73 S HN 0.451 nan 8.310 nan 0.000 0.493 74 I N 1.856 122.521 120.570 0.159 0.000 2.619 74 I HA 0.375 4.545 4.170 -0.000 0.000 0.292 74 I C -1.126 174.928 176.117 -0.104 0.000 1.100 74 I CA -1.180 60.107 61.300 -0.022 0.000 1.043 74 I CB 2.377 40.200 38.000 -0.295 0.000 1.239 74 I HN 0.379 nan 8.210 nan 0.000 0.420 75 V N 5.990 125.728 119.914 -0.294 0.000 2.370 75 V HA 0.362 4.482 4.120 -0.000 0.000 0.279 75 V C -0.768 175.166 176.094 -0.267 0.000 1.029 75 V CA -0.435 61.725 62.300 -0.233 0.000 0.870 75 V CB 0.913 32.537 31.823 -0.331 0.000 0.984 75 V HN 0.439 nan 8.190 nan 0.000 0.451 76 Y N 2.801 123.076 120.300 -0.042 0.000 2.457 76 Y HA 0.591 5.141 4.550 -0.000 0.000 0.333 76 Y C 0.377 176.273 175.900 -0.007 0.000 1.119 76 Y CA -0.458 57.628 58.100 -0.023 0.000 1.143 76 Y CB 1.817 40.227 38.460 -0.084 0.000 1.230 76 Y HN 0.613 nan 8.280 nan 0.000 0.469 77 E N 1.063 121.419 120.200 0.260 0.000 2.293 77 E HA 0.722 5.072 4.350 -0.000 0.000 0.270 77 E C -0.980 175.815 176.600 0.326 0.000 0.879 77 E CA -0.725 55.795 56.400 0.200 0.000 0.756 77 E CB 2.048 31.820 29.700 0.119 0.000 1.208 77 E HN 0.860 nan 8.360 nan 0.000 0.428 78 G N 1.297 110.272 108.800 0.292 0.000 2.340 78 G HA2 0.121 4.081 3.960 -0.000 0.000 0.298 78 G HA3 0.121 4.081 3.960 -0.000 0.000 0.298 78 G C -1.034 174.021 174.900 0.258 0.000 1.498 78 G CA -0.811 44.486 45.100 0.329 0.000 0.847 78 G HN 0.390 nan 8.290 nan 0.000 0.594 79 T N 1.912 116.567 114.554 0.168 0.000 2.867 79 T HA 0.300 4.650 4.350 -0.000 0.000 0.297 79 T C 0.404 175.205 174.700 0.167 0.000 0.989 79 T CA 1.208 63.381 62.100 0.121 0.000 1.159 79 T CB 0.290 69.194 68.868 0.061 0.000 0.928 79 T HN 0.650 nan 8.240 nan 0.000 0.538 80 D N 1.328 121.798 120.400 0.116 0.000 2.737 80 D HA -0.250 4.390 4.640 -0.000 0.000 0.233 80 D C 1.266 177.632 176.300 0.109 0.000 1.155 80 D CA 0.768 54.826 54.000 0.096 0.000 0.667 80 D CB -0.927 39.922 40.800 0.081 0.000 1.060 80 D HN 0.748 nan 8.370 nan 0.000 0.427 81 A N -0.285 122.601 122.820 0.111 0.000 1.978 81 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 81 A C 2.353 179.819 177.584 -0.198 0.000 1.170 81 A CA 1.230 53.210 52.037 -0.096 0.000 0.636 81 A CB -0.212 18.710 19.000 -0.130 0.000 0.810 81 A HN 0.474 nan 8.150 nan 0.000 0.448 82 I N 0.291 120.817 120.570 -0.074 0.000 2.133 82 I HA -0.239 3.931 4.170 -0.000 0.000 0.238 82 I C 2.958 179.032 176.117 -0.071 0.000 1.074 82 I CA 1.665 62.923 61.300 -0.070 0.000 1.342 82 I CB -0.362 37.626 38.000 -0.019 0.000 1.053 82 I HN 0.495 nan 8.210 nan 0.000 0.404 83 S N 0.790 116.472 115.700 -0.031 0.000 2.383 83 S HA -0.154 4.316 4.470 -0.000 0.000 0.227 83 S C 1.971 176.556 174.600 -0.025 0.000 1.026 83 S CA 0.850 59.038 58.200 -0.020 0.000 0.981 83 S CB -0.371 62.832 63.200 0.005 0.000 0.818 83 S HN 0.347 nan 8.310 nan 0.000 0.472 84 K N 0.929 121.321 120.400 -0.014 0.000 2.057 84 K HA 0.165 4.485 4.320 -0.000 0.000 0.206 84 K C 2.062 178.627 176.600 -0.058 0.000 1.050 84 K CA 1.555 57.859 56.287 0.030 0.000 0.935 84 K CB -0.369 32.259 32.500 0.214 0.000 0.715 84 K HN 0.406 nan 8.250 nan 0.000 0.439 85 I N 0.830 121.270 120.570 -0.218 0.000 2.394 85 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 85 I C 2.294 178.321 176.117 -0.149 0.000 1.136 85 I CA 0.719 61.859 61.300 -0.267 0.000 1.425 85 I CB -0.120 37.613 38.000 -0.444 0.000 1.079 85 I HN 0.124 nan 8.210 nan 0.000 0.425 86 R N 0.984 121.415 120.500 -0.115 0.000 2.081 86 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 86 R C 2.312 178.581 176.300 -0.052 0.000 1.131 86 R CA 1.290 57.342 56.100 -0.080 0.000 0.960 86 R CB -0.584 29.680 30.300 -0.059 0.000 0.856 86 R HN 0.420 nan 8.270 nan 0.000 0.436 87 R N 0.403 120.881 120.500 -0.036 0.000 2.081 87 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 87 R C 2.469 178.757 176.300 -0.020 0.000 1.131 87 R CA 1.015 57.104 56.100 -0.018 0.000 0.960 87 R CB -0.385 29.914 30.300 -0.002 0.000 0.856 87 R HN 0.177 nan 8.270 nan 0.000 0.436 88 L N 0.719 121.926 121.223 -0.027 0.000 2.131 88 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 88 L C 2.848 179.698 176.870 -0.034 0.000 1.092 88 L CA 1.277 56.101 54.840 -0.025 0.000 0.759 88 L CB -0.504 41.536 42.059 -0.031 0.000 0.903 88 L HN 0.326 nan 8.230 nan 0.000 0.435 89 Q N 0.540 120.311 119.800 -0.048 0.000 2.050 89 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 89 Q C 0.816 176.799 176.000 -0.028 0.000 0.980 89 Q CA 1.144 56.921 55.803 -0.043 0.000 0.840 89 Q CB 0.117 28.820 28.738 -0.058 0.000 0.898 89 Q HN 0.438 nan 8.270 nan 0.000 0.424 90 G N 1.060 109.845 108.800 -0.025 0.000 2.690 90 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.686 90 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.686 90 G C -0.991 173.900 174.900 -0.015 0.000 1.277 90 G CA -0.209 44.881 45.100 -0.017 0.000 0.799 90 G HN 0.513 nan 8.290 nan 0.000 0.613 91 N N -0.232 118.461 118.700 -0.012 0.000 2.441 91 N HA 0.117 4.857 4.740 -0.000 0.000 0.251 91 N C 1.946 177.448 175.510 -0.013 0.000 1.242 91 N CA 0.721 53.766 53.050 -0.009 0.000 0.898 91 N CB 0.497 38.980 38.487 -0.007 0.000 1.100 91 N HN 0.619 nan 8.380 nan 0.000 0.443 92 T N 0.869 115.416 114.554 -0.011 0.000 2.803 92 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 92 T C 0.837 175.512 174.700 -0.042 0.000 1.052 92 T CA 0.946 63.031 62.100 -0.026 0.000 1.136 92 T CB -0.299 68.551 68.868 -0.030 0.000 0.864 92 T HN 0.595 nan 8.240 nan 0.000 0.467 93 N N 2.103 120.784 118.700 -0.032 0.000 2.422 93 N HA 0.171 4.911 4.740 -0.000 0.000 0.264 93 N C -2.328 173.163 175.510 -0.031 0.000 1.063 93 N CA -2.374 50.655 53.050 -0.036 0.000 0.959 93 N CB 1.622 40.095 38.487 -0.024 0.000 1.087 93 N HN -0.136 nan 8.380 nan 0.000 0.483 94 P HA -0.025 nan 4.420 nan 0.000 0.226 94 P C 0.792 178.078 177.300 -0.024 0.000 1.153 94 P CA 0.933 64.014 63.100 -0.033 0.000 0.777 94 P CB 0.238 31.914 31.700 -0.040 0.000 0.794 95 L N -2.148 119.062 121.223 -0.022 0.000 2.492 95 L HA 0.108 4.448 4.340 -0.000 0.000 0.223 95 L C 1.956 178.819 176.870 -0.012 0.000 1.132 95 L CA 0.800 55.630 54.840 -0.015 0.000 0.850 95 L CB -0.436 41.615 42.059 -0.013 0.000 0.966 95 L HN -0.017 nan 8.230 nan 0.000 0.454 96 A N -0.983 121.829 122.820 -0.013 0.000 2.141 96 A HA 0.128 4.448 4.320 -0.000 0.000 0.201 96 A C 1.159 178.738 177.584 -0.010 0.000 1.344 96 A CA 0.159 52.191 52.037 -0.009 0.000 0.971 96 A CB 0.112 19.108 19.000 -0.007 0.000 1.035 96 A HN 0.282 nan 8.150 nan 0.000 0.480 97 S N 1.013 116.706 115.700 -0.013 0.000 2.537 97 S HA 0.512 4.982 4.470 -0.000 0.000 0.286 97 S C 0.317 174.911 174.600 -0.011 0.000 1.299 97 S CA -0.006 58.187 58.200 -0.012 0.000 1.067 97 S CB 0.744 63.935 63.200 -0.016 0.000 0.864 97 S HN 1.133 nan 8.310 nan 0.000 0.494 98 A N 4.711 127.525 122.820 -0.009 0.000 2.366 98 A HA 0.587 4.907 4.320 -0.000 0.000 0.272 98 A C -2.302 175.277 177.584 -0.008 0.000 1.135 98 A CA -1.925 50.107 52.037 -0.008 0.000 0.804 98 A CB -0.482 18.515 19.000 -0.006 0.000 1.064 98 A HN 0.691 nan 8.150 nan 0.000 0.499 99 P HA 0.206 nan 4.420 nan 0.000 0.263 99 P C 1.130 178.427 177.300 -0.006 0.000 1.175 99 P CA 1.948 65.044 63.100 -0.007 0.000 0.761 99 P CB 0.616 32.312 31.700 -0.006 0.000 0.794 100 G N 1.338 110.134 108.800 -0.007 0.000 2.254 100 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.225 100 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.225 100 G C 0.373 175.268 174.900 -0.007 0.000 1.003 100 G CA 0.237 45.333 45.100 -0.006 0.000 0.622 100 G HN 0.823 nan 8.290 nan 0.000 0.507 101 T N -0.677 113.872 114.554 -0.009 0.000 2.874 101 T HA 0.713 5.063 4.350 -0.000 0.000 0.281 101 T C 1.755 176.448 174.700 -0.012 0.000 0.994 101 T CA -0.075 62.018 62.100 -0.011 0.000 1.015 101 T CB 1.611 70.471 68.868 -0.013 0.000 1.028 101 T HN 0.241 nan 8.240 nan 0.000 0.523 102 I N 0.619 121.180 120.570 -0.015 0.000 2.099 102 I HA -0.173 3.997 4.170 -0.000 0.000 0.239 102 I C 3.112 179.222 176.117 -0.011 0.000 1.066 102 I CA 1.476 62.768 61.300 -0.014 0.000 1.324 102 I CB -0.349 37.642 38.000 -0.017 0.000 1.037 102 I HN 0.673 nan 8.210 nan 0.000 0.401 103 R N 0.553 121.046 120.500 -0.012 0.000 2.096 103 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 103 R C 2.405 178.696 176.300 -0.014 0.000 1.127 103 R CA 1.370 57.463 56.100 -0.012 0.000 0.968 103 R CB -0.722 29.570 30.300 -0.014 0.000 0.861 103 R HN 0.488 nan 8.270 nan 0.000 0.440 104 G N 0.822 109.614 108.800 -0.013 0.000 2.422 104 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 104 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 104 G C 0.799 175.692 174.900 -0.011 0.000 1.146 104 G CA 0.932 46.025 45.100 -0.012 0.000 0.769 104 G HN 0.213 nan 8.290 nan 0.000 0.547 105 D N -0.210 120.184 120.400 -0.010 0.000 2.240 105 D HA 0.094 4.734 4.640 -0.000 0.000 0.206 105 D C 2.365 178.660 176.300 -0.009 0.000 0.963 105 D CA 0.522 54.516 54.000 -0.009 0.000 0.863 105 D CB 0.269 41.064 40.800 -0.008 0.000 0.973 105 D HN 0.363 nan 8.370 nan 0.000 0.501 106 L N -0.710 120.507 121.223 -0.009 0.000 2.803 106 L HA 0.384 4.724 4.340 -0.000 0.000 0.246 106 L C 0.715 177.580 176.870 -0.009 0.000 1.100 106 L CA -0.133 54.702 54.840 -0.008 0.000 0.919 106 L CB 0.504 42.559 42.059 -0.006 0.000 1.285 106 L HN -0.187 nan 8.230 nan 0.000 0.522 107 A N 0.175 122.987 122.820 -0.013 0.000 2.312 107 A HA 0.511 4.831 4.320 -0.000 0.000 0.326 107 A C 0.068 177.635 177.584 -0.028 0.000 1.172 107 A CA -0.171 51.854 52.037 -0.020 0.000 0.821 107 A CB 0.722 19.709 19.000 -0.021 0.000 1.166 107 A HN 0.131 nan 8.150 nan 0.000 0.493 108 N N 0.021 118.698 118.700 -0.038 0.000 2.241 108 N HA 0.177 4.917 4.740 -0.000 0.000 0.238 108 N C -1.298 174.178 175.510 -0.058 0.000 1.244 108 N CA 0.048 53.073 53.050 -0.041 0.000 0.880 108 N CB 0.434 38.901 38.487 -0.032 0.000 1.179 108 N HN 0.805 nan 8.380 nan 0.000 0.513 109 D N -1.191 119.162 120.400 -0.078 0.000 2.661 109 D HA 0.249 4.889 4.640 -0.000 0.000 0.228 109 D C 0.458 176.683 176.300 -0.125 0.000 1.183 109 D CA -0.593 53.342 54.000 -0.107 0.000 0.844 109 D CB 1.509 42.223 40.800 -0.142 0.000 1.555 109 D HN -0.076 nan 8.370 nan 0.000 0.453 110 I N 2.133 122.622 120.570 -0.135 0.000 2.676 110 I HA 0.056 4.226 4.170 -0.000 0.000 0.259 110 I C 1.916 177.907 176.117 -0.209 0.000 1.194 110 I CA 0.863 62.073 61.300 -0.150 0.000 1.473 110 I CB 0.037 37.949 38.000 -0.146 0.000 1.096 110 I HN 0.398 nan 8.210 nan 0.000 0.443 111 R N 0.753 121.096 120.500 -0.261 0.000 2.087 111 R HA 0.085 4.425 4.340 -0.000 0.000 0.213 111 R C 0.446 176.446 176.300 -0.500 0.000 1.137 111 R CA 0.275 56.159 56.100 -0.359 0.000 1.022 111 R CB 0.023 30.088 30.300 -0.391 0.000 0.920 111 R HN 0.272 nan 8.270 nan 0.000 0.451 112 E N 2.293 122.144 120.200 -0.582 0.000 1.775 112 E HA -0.003 4.346 4.350 -0.000 0.000 0.266 112 E C -0.744 175.743 176.600 -0.188 0.000 1.191 112 E CA -0.117 55.940 56.400 -0.571 0.000 1.048 112 E CB 0.246 29.661 29.700 -0.476 0.000 1.081 112 E HN 0.443 nan 8.360 nan 0.000 0.434 113 N N 2.865 121.523 118.700 -0.071 0.000 2.291 113 N HA 0.101 4.841 4.740 -0.000 0.000 0.244 113 N C 0.615 176.158 175.510 0.055 0.000 1.216 113 N CA -0.320 52.722 53.050 -0.013 0.000 0.879 113 N CB 0.126 38.596 38.487 -0.029 0.000 1.167 113 N HN 0.404 nan 8.380 nan 0.000 0.515 114 L N -1.836 119.456 121.223 0.115 0.000 4.423 114 L HA -0.278 4.062 4.340 -0.000 0.000 0.380 114 L C 0.016 176.950 176.870 0.107 0.000 0.737 114 L CA 1.698 56.605 54.840 0.112 0.000 2.597 114 L CB -1.146 40.944 42.059 0.052 0.000 0.969 114 L HN 0.489 nan 8.230 nan 0.000 0.664 115 I N -1.387 119.246 120.570 0.104 0.000 2.743 115 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 115 I C -0.666 175.526 176.117 0.125 0.000 1.343 115 I CA -0.680 60.675 61.300 0.091 0.000 1.038 115 I CB 1.852 39.877 38.000 0.041 0.000 1.311 115 I HN 0.141 nan 8.210 nan 0.000 0.426 116 H N 6.515 125.614 119.070 0.049 0.000 2.463 116 H HA 0.877 5.433 4.556 -0.000 0.000 0.332 116 H C -1.178 174.182 175.328 0.054 0.000 1.127 116 H CA -0.047 56.050 56.048 0.082 0.000 1.238 116 H CB 1.799 31.616 29.762 0.092 0.000 1.478 116 H HN 0.755 nan 8.280 nan 0.000 0.499 117 A N 3.195 125.609 122.820 -0.677 0.000 2.449 117 A HA 0.481 4.801 4.320 -0.000 0.000 0.302 117 A C -0.640 176.614 177.584 -0.551 0.000 1.048 117 A CA -0.809 50.966 52.037 -0.436 0.000 0.708 117 A CB 1.270 20.146 19.000 -0.207 0.000 1.274 117 A HN 0.769 nan 8.150 nan 0.000 0.410 118 S N 1.064 116.669 115.700 -0.157 0.000 2.558 118 S HA 0.154 4.624 4.470 -0.000 0.000 0.288 118 S C 0.684 175.262 174.600 -0.038 0.000 1.318 118 S CA 0.595 58.801 58.200 0.011 0.000 1.056 118 S CB 0.603 63.865 63.200 0.102 0.000 0.853 118 S HN 0.812 nan 8.310 nan 0.000 0.505 119 D N -0.084 120.321 120.400 0.008 0.000 2.350 119 D HA 0.076 4.716 4.640 -0.000 0.000 0.213 119 D C 0.505 176.815 176.300 0.016 0.000 1.031 119 D CA 0.097 54.102 54.000 0.007 0.000 0.861 119 D CB 0.023 40.844 40.800 0.035 0.000 0.926 119 D HN 0.436 nan 8.370 nan 0.000 0.520 120 S N -1.900 113.816 115.700 0.027 0.000 2.587 120 S HA 0.282 4.752 4.470 -0.000 0.000 0.269 120 S C 0.416 175.035 174.600 0.032 0.000 1.154 120 S CA -0.870 57.346 58.200 0.026 0.000 0.824 120 S CB 1.436 64.653 63.200 0.028 0.000 1.118 120 S HN -0.129 nan 8.310 nan 0.000 0.462 121 E N 0.677 120.894 120.200 0.029 0.000 2.085 121 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 121 E C 0.759 177.382 176.600 0.038 0.000 0.994 121 E CA 1.964 58.384 56.400 0.033 0.000 0.801 121 E CB -0.261 29.456 29.700 0.028 0.000 0.743 121 E HN 0.706 nan 8.360 nan 0.000 0.453 122 D N -0.204 120.216 120.400 0.033 0.000 2.097 122 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 122 D C 2.207 178.531 176.300 0.040 0.000 0.989 122 D CA 1.839 55.859 54.000 0.032 0.000 0.827 122 D CB -0.067 40.748 40.800 0.024 0.000 0.966 122 D HN 0.112 nan 8.370 nan 0.000 0.456 123 S N 0.190 115.917 115.700 0.044 0.000 2.406 123 S HA -0.024 4.446 4.470 -0.000 0.000 0.228 123 S C 2.150 176.799 174.600 0.081 0.000 1.020 123 S CA 0.787 59.019 58.200 0.054 0.000 0.965 123 S CB -0.405 62.831 63.200 0.060 0.000 0.798 123 S HN 0.254 nan 8.310 nan 0.000 0.488 124 A N 2.045 124.915 122.820 0.083 0.000 1.883 124 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 124 A C 2.431 180.082 177.584 0.112 0.000 1.186 124 A CA 1.940 54.041 52.037 0.105 0.000 0.624 124 A CB -1.355 17.692 19.000 0.078 0.000 0.822 124 A HN 0.444 nan 8.150 nan 0.000 0.444 125 V N 0.474 120.438 119.914 0.083 0.000 2.287 125 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 125 V C 2.398 178.547 176.094 0.092 0.000 1.053 125 V CA 2.403 64.752 62.300 0.081 0.000 1.027 125 V CB -0.830 31.028 31.823 0.058 0.000 0.646 125 V HN 0.552 nan 8.190 nan 0.000 0.447 126 D N -0.105 120.341 120.400 0.076 0.000 2.087 126 D HA -0.182 4.458 4.640 -0.000 0.000 0.192 126 D C 2.289 178.648 176.300 0.099 0.000 0.993 126 D CA 1.739 55.777 54.000 0.063 0.000 0.828 126 D CB -0.074 40.747 40.800 0.035 0.000 0.968 126 D HN 0.589 nan 8.370 nan 0.000 0.448 127 E N -0.067 120.219 120.200 0.143 0.000 2.077 127 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 127 E C 2.459 179.305 176.600 0.410 0.000 0.989 127 E CA 0.411 56.978 56.400 0.279 0.000 0.800 127 E CB -0.006 29.872 29.700 0.297 0.000 0.746 127 E HN 0.338 nan 8.360 nan 0.000 0.452 128 I N 1.379 122.146 120.570 0.328 0.000 2.264 128 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 128 I C 2.611 178.954 176.117 0.377 0.000 1.111 128 I CA 1.409 62.948 61.300 0.397 0.000 1.382 128 I CB -0.284 37.865 38.000 0.247 0.000 1.060 128 I HN 0.139 nan 8.210 nan 0.000 0.418 129 S N 0.527 116.362 115.700 0.224 0.000 2.453 129 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 129 S C 1.923 176.573 174.600 0.084 0.000 1.005 129 S CA 0.525 58.816 58.200 0.152 0.000 0.949 129 S CB -0.552 62.703 63.200 0.092 0.000 0.774 129 S HN 0.411 nan 8.310 nan 0.000 0.510 130 I N -0.523 120.071 120.570 0.040 0.000 2.233 130 I HA -0.061 4.109 4.170 -0.000 0.000 0.243 130 I C 2.146 178.070 176.117 -0.320 0.000 1.093 130 I CA 1.314 62.499 61.300 -0.191 0.000 1.380 130 I CB -0.259 37.548 38.000 -0.322 0.000 1.067 130 I HN 0.363 nan 8.210 nan 0.000 0.413 131 W N -0.371 120.898 121.300 -0.050 0.000 2.640 131 W HA 0.062 4.722 4.660 0.000 0.000 0.268 131 W C 0.447 176.669 176.519 -0.494 0.000 1.263 131 W CA 0.018 57.204 57.345 -0.266 0.000 1.344 131 W CB 0.115 29.368 29.460 -0.344 0.000 1.093 131 W HN -0.118 nan 8.180 nan 0.000 0.603 132 F N -0.132 119.994 119.950 0.293 0.000 2.584 132 F HA 0.317 4.844 4.527 -0.000 0.000 0.328 132 F C -1.887 173.985 175.800 0.120 0.000 1.407 132 F CA -2.357 55.762 58.000 0.198 0.000 1.145 132 F CB 0.500 39.604 39.000 0.174 0.000 1.440 132 F HN -0.285 nan 8.300 nan 0.000 0.580 133 P HA -0.135 nan 4.420 nan 0.000 0.215 133 P C 0.247 177.614 177.300 0.112 0.000 1.153 133 P CA 1.258 64.424 63.100 0.110 0.000 0.853 133 P CB 0.175 31.908 31.700 0.055 0.000 0.788 134 E N 0.000 120.273 120.200 0.122 0.000 2.725 134 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 134 E CA 0.000 56.460 56.400 0.100 0.000 0.976 134 E CB 0.000 29.764 29.700 0.106 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440