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 3fbf_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NILTPGTIRG DATA SEQUENCE DLANDIRENL IHASDSEDSA VDEISIWFPE 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 0.000 176.909 176.870 0.065 0.000 1.165 1 L CA 0.000 54.875 54.840 0.059 0.000 0.813 1 L CB 0.000 42.087 42.059 0.046 0.000 0.961 2 Q N 2.384 122.237 119.800 0.088 0.000 2.501 2 Q HA 0.703 5.040 4.340 -0.004 0.000 0.288 2 Q C -1.308 174.746 176.000 0.089 0.000 1.051 2 Q CA -1.075 54.776 55.803 0.079 0.000 0.788 2 Q CB 3.452 32.236 28.738 0.077 0.000 1.469 2 Q HN 0.518 nan 8.270 nan 0.000 0.416 3 R N 0.096 120.638 120.500 0.070 0.000 2.740 3 R HA 0.702 5.040 4.340 -0.004 0.000 0.282 3 R C -0.945 175.395 176.300 0.067 0.000 0.969 3 R CA -0.533 55.609 56.100 0.070 0.000 0.918 3 R CB 2.406 32.737 30.300 0.050 0.000 1.175 3 R HN 0.507 nan 8.270 nan 0.000 0.464 4 T N 1.327 115.927 114.554 0.078 0.000 2.883 4 T HA 0.462 4.809 4.350 -0.004 0.000 0.301 4 T C -1.797 172.982 174.700 0.133 0.000 1.158 4 T CA -0.677 61.474 62.100 0.085 0.000 1.007 4 T CB 1.459 70.343 68.868 0.027 0.000 1.186 4 T HN 0.363 nan 8.240 nan 0.000 0.499 5 L N 4.075 125.400 121.223 0.171 0.000 2.287 5 L HA 0.819 5.157 4.340 -0.004 0.000 0.287 5 L C -1.178 175.833 176.870 0.235 0.000 1.022 5 L CA -0.334 54.639 54.840 0.221 0.000 0.814 5 L CB 1.120 43.359 42.059 0.300 0.000 1.217 5 L HN 0.452 nan 8.230 nan 0.000 0.420 6 V N 6.364 126.395 119.914 0.196 0.000 2.459 6 V HA 0.451 4.569 4.120 -0.004 0.000 0.295 6 V C -0.132 175.995 176.094 0.055 0.000 1.029 6 V CA -0.581 61.831 62.300 0.187 0.000 0.874 6 V CB 1.789 33.782 31.823 0.284 0.000 0.985 6 V HN 0.593 nan 8.190 nan 0.000 0.438 7 L N 5.394 126.638 121.223 0.034 0.000 2.313 7 L HA 0.551 4.889 4.340 -0.004 0.000 0.283 7 L C -0.618 176.250 176.870 -0.004 0.000 1.013 7 L CA -0.675 54.080 54.840 -0.141 0.000 0.816 7 L CB 1.713 43.559 42.059 -0.354 0.000 1.236 7 L HN 0.408 nan 8.230 nan 0.000 0.419 8 I N 3.494 124.075 120.570 0.019 0.000 2.337 8 I HA 0.231 4.398 4.170 -0.004 0.000 0.291 8 I C 0.457 176.646 176.117 0.121 0.000 1.046 8 I CA -0.309 61.034 61.300 0.073 0.000 1.324 8 I CB 0.721 38.760 38.000 0.064 0.000 1.409 8 I HN 0.594 nan 8.210 nan 0.000 0.494 9 K N 7.435 127.901 120.400 0.110 0.000 2.098 9 K HA 0.303 4.620 4.320 -0.004 0.000 0.244 9 K C -1.586 175.116 176.600 0.170 0.000 1.014 9 K CA -1.378 54.958 56.287 0.080 0.000 0.917 9 K CB 0.394 32.985 32.500 0.152 0.000 1.072 9 K HN 0.179 nan 8.250 nan 0.000 0.477 10 P HA -0.200 nan 4.420 nan 0.000 0.218 10 P C 0.441 177.895 177.300 0.255 0.000 1.148 10 P CA 1.332 64.472 63.100 0.067 0.000 0.822 10 P CB 0.054 31.581 31.700 -0.287 0.000 0.784 11 D N -0.198 120.406 120.400 0.340 0.000 2.178 11 D HA -0.132 4.505 4.640 -0.004 0.000 0.201 11 D C 1.762 178.175 176.300 0.189 0.000 0.980 11 D CA 1.385 55.570 54.000 0.308 0.000 0.842 11 D CB -1.130 39.861 40.800 0.317 0.000 0.948 11 D HN 0.107 nan 8.370 nan 0.000 0.472 12 A N 0.108 123.020 122.820 0.154 0.000 1.933 12 A HA -0.076 4.242 4.320 -0.004 0.000 0.218 12 A C 2.036 179.576 177.584 -0.074 0.000 1.175 12 A CA 1.018 53.053 52.037 -0.003 0.000 0.628 12 A CB -1.006 17.931 19.000 -0.105 0.000 0.814 12 A HN 0.220 nan 8.150 nan 0.000 0.444 13 F N -0.462 119.531 119.950 0.071 0.000 2.187 13 F HA -0.019 4.514 4.527 0.009 0.000 0.295 13 F C 2.334 178.173 175.800 0.065 0.000 1.091 13 F CA 1.377 59.422 58.000 0.075 0.000 1.308 13 F CB -0.387 38.666 39.000 0.088 0.000 1.030 13 F HN 0.278 nan 8.300 nan 0.000 0.487 14 E N 0.994 121.349 120.200 0.259 0.000 2.097 14 E HA -0.205 4.143 4.350 -0.004 0.000 0.196 14 E C 1.704 178.370 176.600 0.110 0.000 1.000 14 E CA 1.592 58.091 56.400 0.164 0.000 0.804 14 E CB -0.132 29.663 29.700 0.157 0.000 0.740 14 E HN 0.257 nan 8.360 nan 0.000 0.454 15 R N -0.778 119.775 120.500 0.088 0.000 2.393 15 R HA 0.263 4.601 4.340 -0.004 0.000 0.244 15 R C -0.053 176.263 176.300 0.026 0.000 0.920 15 R CA 0.596 56.726 56.100 0.050 0.000 1.076 15 R CB 0.396 30.721 30.300 0.042 0.000 1.119 15 R HN -0.034 nan 8.270 nan 0.000 0.524 16 S N 0.572 116.286 115.700 0.024 0.000 3.641 16 S HA -0.129 4.338 4.470 -0.004 0.000 0.346 16 S C 0.342 174.920 174.600 -0.037 0.000 1.074 16 S CA 0.441 58.639 58.200 -0.004 0.000 1.026 16 S CB -1.080 62.128 63.200 0.013 0.000 0.908 16 S HN 0.402 nan 8.310 nan 0.000 0.479 17 L N -0.275 120.909 121.223 -0.066 0.000 2.910 17 L HA 0.196 4.533 4.340 -0.004 0.000 0.252 17 L C 1.672 178.476 176.870 -0.110 0.000 1.195 17 L CA -0.064 54.736 54.840 -0.065 0.000 1.003 17 L CB 0.364 42.399 42.059 -0.039 0.000 1.328 17 L HN 0.284 nan 8.230 nan 0.000 0.540 18 V N 0.323 120.127 119.914 -0.184 0.000 2.307 18 V HA -0.240 3.877 4.120 -0.004 0.000 0.245 18 V C 2.671 178.696 176.094 -0.115 0.000 1.045 18 V CA 2.044 64.198 62.300 -0.244 0.000 1.024 18 V CB -0.472 31.089 31.823 -0.437 0.000 0.651 18 V HN 0.553 nan 8.190 nan 0.000 0.449 19 A N 0.138 122.911 122.820 -0.078 0.000 1.902 19 A HA -0.252 4.066 4.320 -0.004 0.000 0.217 19 A C 2.180 179.752 177.584 -0.021 0.000 1.181 19 A CA 2.012 54.029 52.037 -0.034 0.000 0.623 19 A CB -0.525 18.461 19.000 -0.024 0.000 0.818 19 A HN 0.592 nan 8.150 nan 0.000 0.443 20 E N 0.425 120.608 120.200 -0.029 0.000 2.085 20 E HA -0.189 4.159 4.350 -0.004 0.000 0.194 20 E C 1.647 178.237 176.600 -0.017 0.000 0.994 20 E CA 1.788 58.177 56.400 -0.020 0.000 0.801 20 E CB -0.420 29.267 29.700 -0.021 0.000 0.743 20 E HN 0.645 nan 8.360 nan 0.000 0.453 21 I N -0.188 120.367 120.570 -0.024 0.000 2.133 21 I HA -0.285 3.883 4.170 -0.004 0.000 0.238 21 I C 2.603 178.720 176.117 0.001 0.000 1.074 21 I CA 1.463 62.753 61.300 -0.017 0.000 1.342 21 I CB -0.292 37.695 38.000 -0.022 0.000 1.053 21 I HN 0.205 nan 8.210 nan 0.000 0.404 22 M N 0.269 119.883 119.600 0.024 0.000 2.149 22 M HA -0.146 4.332 4.480 -0.004 0.000 0.261 22 M C 2.364 178.698 176.300 0.057 0.000 1.064 22 M CA 1.995 57.343 55.300 0.081 0.000 1.102 22 M CB -0.909 31.753 32.600 0.104 0.000 1.369 22 M HN 0.410 nan 8.290 nan 0.000 0.408 23 G N 0.155 108.973 108.800 0.030 0.000 2.442 23 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.219 23 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.219 23 G C 1.649 176.556 174.900 0.013 0.000 1.141 23 G CA 0.780 45.894 45.100 0.023 0.000 0.763 23 G HN 0.388 nan 8.290 nan 0.000 0.554 24 R N -0.396 120.104 120.500 -0.001 0.000 2.092 24 R HA 0.128 4.465 4.340 -0.004 0.000 0.231 24 R C 2.527 178.820 176.300 -0.012 0.000 1.119 24 R CA 0.852 56.947 56.100 -0.008 0.000 0.970 24 R CB -0.263 30.026 30.300 -0.018 0.000 0.864 24 R HN 0.395 nan 8.270 nan 0.000 0.440 25 I N 0.237 120.776 120.570 -0.052 0.000 2.353 25 I HA -0.203 3.965 4.170 -0.004 0.000 0.248 25 I C 2.419 178.538 176.117 0.004 0.000 1.119 25 I CA 1.061 62.290 61.300 -0.118 0.000 1.417 25 I CB -0.152 37.574 38.000 -0.458 0.000 1.078 25 I HN 0.232 nan 8.210 nan 0.000 0.421 26 E N 1.242 121.465 120.200 0.039 0.000 2.077 26 E HA -0.225 4.122 4.350 -0.004 0.000 0.193 26 E C 1.978 178.601 176.600 0.039 0.000 0.989 26 E CA 1.052 57.498 56.400 0.076 0.000 0.800 26 E CB 0.218 29.967 29.700 0.081 0.000 0.746 26 E HN 0.228 nan 8.360 nan 0.000 0.452 27 K N 0.574 120.988 120.400 0.023 0.000 2.211 27 K HA -0.117 4.200 4.320 -0.004 0.000 0.203 27 K C 1.730 178.324 176.600 -0.011 0.000 1.050 27 K CA 0.739 57.029 56.287 0.004 0.000 0.945 27 K CB -0.080 32.422 32.500 0.003 0.000 0.732 27 K HN 0.051 nan 8.250 nan 0.000 0.451 28 K N 1.146 121.555 120.400 0.014 0.000 2.476 28 K HA 0.010 4.327 4.320 -0.004 0.000 0.196 28 K C -0.205 176.252 176.600 -0.238 0.000 1.025 28 K CA 0.052 56.326 56.287 -0.020 0.000 1.138 28 K CB -0.211 32.372 32.500 0.139 0.000 0.860 28 K HN 0.169 nan 8.250 nan 0.000 0.515 29 N N -0.195 118.396 118.700 -0.182 0.000 2.815 29 N HA -0.176 4.562 4.740 -0.004 0.000 0.248 29 N C -1.258 174.009 175.510 -0.406 0.000 1.110 29 N CA -0.075 52.821 53.050 -0.256 0.000 0.699 29 N CB -0.880 37.444 38.487 -0.272 0.000 1.040 29 N HN 0.048 nan 8.380 nan 0.000 0.555 30 F N 0.938 120.881 119.950 -0.011 0.000 2.397 30 F HA 0.480 5.001 4.527 -0.008 0.000 0.331 30 F C 0.781 176.672 175.800 0.151 0.000 1.090 30 F CA -0.296 57.723 58.000 0.032 0.000 1.065 30 F CB 1.056 40.008 39.000 -0.080 0.000 1.184 30 F HN -0.249 nan 8.300 nan 0.000 0.499 31 K N 3.597 124.228 120.400 0.385 0.000 2.270 31 K HA 0.476 4.794 4.320 -0.004 0.000 0.255 31 K C -0.608 176.130 176.600 0.229 0.000 0.936 31 K CA -0.575 55.866 56.287 0.256 0.000 0.809 31 K CB 2.472 35.049 32.500 0.127 0.000 1.131 31 K HN 0.568 nan 8.250 nan 0.000 0.427 32 I N 2.218 122.841 120.570 0.089 0.000 2.556 32 I HA -0.076 4.092 4.170 -0.004 0.000 0.284 32 I C 1.282 177.337 176.117 -0.103 0.000 1.114 32 I CA -0.001 61.211 61.300 -0.147 0.000 1.418 32 I CB 0.680 38.592 38.000 -0.148 0.000 1.394 32 I HN 0.317 nan 8.210 nan 0.000 0.552 33 V N 4.080 123.893 119.914 -0.170 0.000 3.090 33 V HA 0.128 4.245 4.120 -0.004 0.000 0.237 33 V C 0.375 176.346 176.094 -0.205 0.000 1.209 33 V CA 0.792 63.008 62.300 -0.140 0.000 1.209 33 V CB 0.920 32.677 31.823 -0.109 0.000 0.971 33 V HN 0.789 nan 8.190 nan 0.000 0.477 34 S N 0.121 115.621 115.700 -0.335 0.000 2.564 34 S HA 0.798 5.265 4.470 -0.004 0.000 0.274 34 S C -0.797 173.645 174.600 -0.263 0.000 1.124 34 S CA -0.367 57.597 58.200 -0.394 0.000 0.869 34 S CB 2.714 65.381 63.200 -0.889 0.000 1.105 34 S HN 0.259 nan 8.310 nan 0.000 0.472 35 M N 1.869 121.483 119.600 0.023 0.000 2.365 35 M HA 0.508 4.985 4.480 -0.004 0.000 0.287 35 M C -2.346 174.111 176.300 0.262 0.000 1.154 35 M CA -0.257 55.152 55.300 0.182 0.000 0.941 35 M CB 1.814 34.440 32.600 0.044 0.000 1.704 35 M HN 0.632 nan 8.290 nan 0.000 0.479 36 K N 3.112 123.661 120.400 0.248 0.000 2.468 36 K HA 0.469 4.786 4.320 -0.004 0.000 0.252 36 K C -1.899 174.665 176.600 -0.060 0.000 0.932 36 K CA -0.619 55.649 56.287 -0.033 0.000 0.794 36 K CB 2.747 35.047 32.500 -0.333 0.000 1.241 36 K HN 0.604 nan 8.250 nan 0.000 0.428 37 F N 2.699 122.492 119.950 -0.262 0.000 2.405 37 F HA 0.385 4.909 4.527 -0.006 0.000 0.355 37 F C -1.278 174.324 175.800 -0.331 0.000 1.121 37 F CA -0.637 57.265 58.000 -0.164 0.000 1.112 37 F CB 0.562 39.521 39.000 -0.069 0.000 1.126 37 F HN 0.437 nan 8.300 nan 0.000 0.481 38 W N 5.655 126.536 121.300 -0.698 0.000 2.294 38 W HA 0.332 4.988 4.660 -0.007 0.000 0.314 38 W C 1.189 177.091 176.519 -1.028 0.000 1.044 38 W CA -0.576 56.397 57.345 -0.620 0.000 1.284 38 W CB 1.363 30.630 29.460 -0.321 0.000 1.231 38 W HN 0.644 nan 8.180 nan 0.000 0.419 39 S N 1.381 116.703 115.700 -0.631 0.000 2.402 39 S HA -0.091 4.377 4.470 -0.004 0.000 0.229 39 S C 0.564 174.992 174.600 -0.287 0.000 1.021 39 S CA 0.838 58.755 58.200 -0.471 0.000 0.974 39 S CB 0.138 63.286 63.200 -0.087 0.000 0.800 39 S HN 0.491 nan 8.310 nan 0.000 0.484 40 K N 0.251 120.557 120.400 -0.156 0.000 2.550 40 K HA 0.588 4.905 4.320 -0.004 0.000 0.252 40 K C -1.696 174.884 176.600 -0.034 0.000 0.943 40 K CA -0.488 55.730 56.287 -0.115 0.000 0.806 40 K CB 1.886 34.336 32.500 -0.085 0.000 1.289 40 K HN 0.206 nan 8.250 nan 0.000 0.435 41 A N 4.414 127.176 122.820 -0.096 0.000 2.310 41 A HA 0.552 4.869 4.320 -0.004 0.000 0.299 41 A C -2.446 175.045 177.584 -0.155 0.000 1.147 41 A CA -1.526 50.419 52.037 -0.154 0.000 0.818 41 A CB 0.127 18.946 19.000 -0.301 0.000 1.096 41 A HN 0.478 nan 8.150 nan 0.000 0.495 42 P HA 0.083 nan 4.420 nan 0.000 0.263 42 P C 0.779 177.973 177.300 -0.177 0.000 1.195 42 P CA -0.011 63.000 63.100 -0.148 0.000 0.762 42 P CB 0.457 32.063 31.700 -0.157 0.000 0.799 43 R N 4.500 124.929 120.500 -0.119 0.000 2.139 43 R HA -0.246 4.091 4.340 -0.004 0.000 0.243 43 R C 1.910 178.146 176.300 -0.107 0.000 1.145 43 R CA 1.657 57.695 56.100 -0.104 0.000 0.976 43 R CB -0.371 29.887 30.300 -0.070 0.000 0.866 43 R HN 0.539 nan 8.270 nan 0.000 0.449 44 N N 0.253 118.883 118.700 -0.116 0.000 2.018 44 N HA -0.231 4.506 4.740 -0.004 0.000 0.196 44 N C 1.625 177.020 175.510 -0.190 0.000 1.043 44 N CA 1.751 54.728 53.050 -0.120 0.000 0.856 44 N CB -0.065 38.349 38.487 -0.121 0.000 1.042 44 N HN 0.129 nan 8.380 nan 0.000 0.423 45 L N 1.386 122.410 121.223 -0.331 0.000 2.042 45 L HA -0.158 4.179 4.340 -0.004 0.000 0.210 45 L C 2.359 178.963 176.870 -0.444 0.000 1.076 45 L CA 1.037 55.533 54.840 -0.574 0.000 0.749 45 L CB -0.649 40.805 42.059 -1.009 0.000 0.893 45 L HN 0.345 nan 8.230 nan 0.000 0.432 46 I N -0.512 119.908 120.570 -0.250 0.000 2.179 46 I HA -0.257 3.910 4.170 -0.004 0.000 0.242 46 I C 2.466 178.642 176.117 0.100 0.000 1.088 46 I CA 1.359 62.639 61.300 -0.034 0.000 1.357 46 I CB -1.136 36.856 38.000 -0.012 0.000 1.051 46 I HN 0.406 nan 8.210 nan 0.000 0.409 47 E N 0.148 120.388 120.200 0.068 0.000 2.153 47 E HA -0.224 4.123 4.350 -0.004 0.000 0.194 47 E C 2.189 178.912 176.600 0.204 0.000 0.988 47 E CA 0.861 57.398 56.400 0.227 0.000 0.811 47 E CB -0.045 29.779 29.700 0.207 0.000 0.746 47 E HN 0.571 nan 8.360 nan 0.000 0.466 48 Q N -0.200 119.623 119.800 0.038 0.000 1.993 48 Q HA -0.222 4.115 4.340 -0.004 0.000 0.202 48 Q C 2.169 178.174 176.000 0.008 0.000 0.984 48 Q CA 1.664 57.458 55.803 -0.016 0.000 0.837 48 Q CB -0.331 28.325 28.738 -0.137 0.000 0.902 48 Q HN 0.410 nan 8.270 nan 0.000 0.423 49 H N -0.608 118.374 119.070 -0.146 0.000 2.357 49 H HA -0.184 4.369 4.556 -0.004 0.000 0.296 49 H C 0.480 175.718 175.328 -0.150 0.000 1.108 49 H CA 1.726 57.666 56.048 -0.179 0.000 1.273 49 H CB 0.010 29.655 29.762 -0.195 0.000 1.367 49 H HN 0.258 nan 8.280 nan 0.000 0.498 50 Y N 0.532 120.993 120.300 0.269 0.000 2.708 50 Y HA 0.098 4.644 4.550 -0.006 0.000 0.287 50 Y C 1.758 177.934 175.900 0.461 0.000 1.145 50 Y CA -0.350 57.983 58.100 0.388 0.000 1.249 50 Y CB 0.306 38.982 38.460 0.360 0.000 1.152 50 Y HN 0.325 nan 8.280 nan 0.000 0.532 51 K N 0.093 120.700 120.400 0.345 0.000 2.103 51 K HA -0.224 4.094 4.320 -0.004 0.000 0.207 51 K C 0.967 177.622 176.600 0.091 0.000 1.048 51 K CA 2.054 58.451 56.287 0.183 0.000 0.930 51 K CB -0.194 32.348 32.500 0.070 0.000 0.716 51 K HN 0.362 nan 8.250 nan 0.000 0.444 52 E N 0.253 120.513 120.200 0.100 0.000 2.401 52 E HA -0.125 4.223 4.350 -0.004 0.000 0.199 52 E C 0.990 177.501 176.600 -0.148 0.000 1.023 52 E CA 0.699 57.062 56.400 -0.061 0.000 0.859 52 E CB -0.029 29.596 29.700 -0.125 0.000 0.780 52 E HN 0.550 nan 8.360 nan 0.000 0.523 53 H N -1.042 118.102 119.070 0.123 0.000 2.542 53 H HA 0.136 4.690 4.556 -0.004 0.000 0.283 53 H C 1.712 176.893 175.328 -0.245 0.000 1.059 53 H CA 0.515 56.626 56.048 0.105 0.000 1.162 53 H CB 0.613 30.622 29.762 0.412 0.000 1.539 53 H HN 0.134 nan 8.280 nan 0.000 0.543 54 S N 0.568 115.973 115.700 -0.492 0.000 2.469 54 S HA -0.132 4.335 4.470 -0.004 0.000 0.238 54 S C 1.355 175.490 174.600 -0.776 0.000 0.998 54 S CA 1.038 58.457 58.200 -1.302 0.000 0.957 54 S CB 0.014 62.737 63.200 -0.795 0.000 0.764 54 S HN 0.215 nan 8.310 nan 0.000 0.514 55 E N 0.752 120.712 120.200 -0.400 0.000 2.499 55 E HA 0.253 4.600 4.350 -0.004 0.000 0.199 55 E C -0.065 176.410 176.600 -0.208 0.000 1.016 55 E CA -0.077 56.172 56.400 -0.252 0.000 0.933 55 E CB 0.278 29.875 29.700 -0.172 0.000 1.050 55 E HN 0.476 nan 8.360 nan 0.000 0.462 56 Q N -0.653 118.981 119.800 -0.277 0.000 2.226 56 Q HA 0.243 4.580 4.340 -0.004 0.000 0.256 56 Q C 1.194 177.019 176.000 -0.291 0.000 0.962 56 Q CA -0.123 55.459 55.803 -0.368 0.000 0.887 56 Q CB 1.661 29.888 28.738 -0.851 0.000 1.282 56 Q HN 0.141 nan 8.270 nan 0.000 0.449 57 S N 0.831 116.416 115.700 -0.191 0.000 2.374 57 S HA -0.259 4.208 4.470 -0.004 0.000 0.227 57 S C 1.706 176.292 174.600 -0.023 0.000 1.037 57 S CA 2.152 60.317 58.200 -0.059 0.000 1.024 57 S CB -0.818 62.391 63.200 0.015 0.000 0.861 57 S HN 0.728 nan 8.310 nan 0.000 0.456 58 Y N 0.029 120.377 120.300 0.079 0.000 2.616 58 Y HA 0.326 4.875 4.550 -0.002 0.000 0.296 58 Y C 1.811 177.743 175.900 0.053 0.000 1.154 58 Y CA -0.760 57.365 58.100 0.041 0.000 1.325 58 Y CB -1.043 37.419 38.460 0.003 0.000 1.007 58 Y HN 0.207 nan 8.280 nan 0.000 0.542 59 F N 2.304 122.138 119.950 -0.194 0.000 2.091 59 F HA -0.296 4.229 4.527 -0.004 0.000 0.299 59 F C 1.890 177.693 175.800 0.006 0.000 1.103 59 F CA 2.194 60.144 58.000 -0.083 0.000 1.228 59 F CB -0.217 38.709 39.000 -0.122 0.000 0.984 59 F HN 0.094 nan 8.300 nan 0.000 0.477 60 N N 0.244 118.935 118.700 -0.015 0.000 2.250 60 N HA -0.150 4.588 4.740 -0.004 0.000 0.181 60 N C 1.365 176.823 175.510 -0.085 0.000 1.017 60 N CA 1.408 54.401 53.050 -0.095 0.000 0.866 60 N CB -0.586 37.916 38.487 0.026 0.000 0.985 60 N HN 0.384 nan 8.380 nan 0.000 0.429 61 D N 1.334 121.723 120.400 -0.018 0.000 2.144 61 D HA -0.119 4.518 4.640 -0.004 0.000 0.199 61 D C 2.093 178.395 176.300 0.002 0.000 0.984 61 D CA 0.379 54.381 54.000 0.004 0.000 0.834 61 D CB -0.230 40.583 40.800 0.023 0.000 0.955 61 D HN 0.114 nan 8.370 nan 0.000 0.465 62 L N 1.182 122.381 121.223 -0.040 0.000 1.970 62 L HA -0.193 4.144 4.340 -0.004 0.000 0.212 62 L C 2.377 179.196 176.870 -0.085 0.000 1.071 62 L CA 1.724 56.518 54.840 -0.077 0.000 0.751 62 L CB -0.922 41.015 42.059 -0.204 0.000 0.889 62 L HN 0.064 nan 8.230 nan 0.000 0.432 63 C N -0.145 119.009 119.300 -0.243 0.000 2.413 63 C HA -0.161 4.296 4.460 -0.004 0.000 0.276 63 C C 2.377 177.307 174.990 -0.100 0.000 1.248 63 C CA 0.659 59.554 59.018 -0.204 0.000 1.742 63 C CB -1.290 26.244 27.740 -0.343 0.000 2.017 63 C HN 0.606 nan 8.230 nan 0.000 0.481 64 D N 0.177 120.540 120.400 -0.061 0.000 2.106 64 D HA -0.176 4.462 4.640 -0.004 0.000 0.191 64 D C 1.745 178.064 176.300 0.032 0.000 0.997 64 D CA 1.447 55.440 54.000 -0.011 0.000 0.834 64 D CB -0.627 40.182 40.800 0.014 0.000 0.956 64 D HN 0.597 nan 8.370 nan 0.000 0.448 65 F N 0.759 120.669 119.950 -0.067 0.000 2.102 65 F HA -0.201 4.322 4.527 -0.008 0.000 0.298 65 F C 2.185 177.959 175.800 -0.042 0.000 1.105 65 F CA 1.131 59.102 58.000 -0.048 0.000 1.239 65 F CB -0.066 38.904 39.000 -0.050 0.000 0.991 65 F HN -0.182 nan 8.300 nan 0.000 0.474 66 M N 0.856 120.271 119.600 -0.307 0.000 2.446 66 M HA -0.061 4.416 4.480 -0.004 0.000 0.263 66 M C 1.737 177.854 176.300 -0.306 0.000 1.066 66 M CA 1.181 56.246 55.300 -0.393 0.000 1.087 66 M CB -1.256 31.276 32.600 -0.114 0.000 1.406 66 M HN 0.310 nan 8.290 nan 0.000 0.459 67 V N -2.659 117.125 119.914 -0.217 0.000 3.319 67 V HA 0.193 4.311 4.120 -0.004 0.000 0.317 67 V C 1.559 177.564 176.094 -0.148 0.000 1.411 67 V CA 0.604 62.803 62.300 -0.169 0.000 1.112 67 V CB -0.896 30.857 31.823 -0.117 0.000 1.031 67 V HN 0.397 nan 8.190 nan 0.000 0.448 68 S N -0.379 115.215 115.700 -0.176 0.000 2.562 68 S HA 0.580 5.048 4.470 -0.004 0.000 0.221 68 S C 0.895 175.432 174.600 -0.104 0.000 0.975 68 S CA 0.563 58.704 58.200 -0.098 0.000 0.918 68 S CB 0.134 63.324 63.200 -0.018 0.000 0.772 68 S HN 1.289 nan 8.310 nan 0.000 0.531 69 G N 0.462 109.158 108.800 -0.174 0.000 2.489 69 G HA2 0.533 4.491 3.960 -0.004 0.000 0.305 69 G HA3 0.533 4.491 3.960 -0.004 0.000 0.305 69 G C -3.568 171.155 174.900 -0.295 0.000 1.311 69 G CA -1.109 43.886 45.100 -0.175 0.000 0.813 69 G HN 0.078 nan 8.290 nan 0.000 0.480 70 P HA 0.516 nan 4.420 nan 0.000 0.271 70 P C -0.474 176.434 177.300 -0.655 0.000 1.233 70 P CA -0.077 62.560 63.100 -0.773 0.000 0.789 70 P CB 0.783 31.706 31.700 -1.296 0.000 0.951 71 I N -2.286 117.991 120.570 -0.488 0.000 2.994 71 I HA 0.598 4.765 4.170 -0.004 0.000 0.306 71 I C -1.502 174.654 176.117 0.065 0.000 1.195 71 I CA -0.864 60.376 61.300 -0.100 0.000 1.001 71 I CB 1.962 39.845 38.000 -0.196 0.000 1.244 71 I HN 0.095 nan 8.210 nan 0.000 0.437 72 I N 3.617 124.338 120.570 0.251 0.000 2.406 72 I HA 0.491 4.658 4.170 -0.004 0.000 0.290 72 I C -0.342 175.811 176.117 0.061 0.000 0.999 72 I CA -0.608 60.846 61.300 0.257 0.000 1.124 72 I CB 2.194 40.408 38.000 0.357 0.000 1.289 72 I HN 0.810 nan 8.210 nan 0.000 0.441 73 S N 7.192 122.937 115.700 0.074 0.000 2.442 73 S HA 0.779 5.247 4.470 -0.004 0.000 0.297 73 S C -0.692 174.028 174.600 0.200 0.000 1.131 73 S CA -0.633 57.517 58.200 -0.083 0.000 1.092 73 S CB 1.121 64.141 63.200 -0.300 0.000 0.998 73 S HN 0.456 nan 8.310 nan 0.000 0.478 74 I N 2.469 123.106 120.570 0.111 0.000 2.545 74 I HA 0.403 4.571 4.170 -0.004 0.000 0.292 74 I C -0.944 175.131 176.117 -0.069 0.000 1.040 74 I CA -1.262 60.024 61.300 -0.024 0.000 1.068 74 I CB 2.345 40.190 38.000 -0.259 0.000 1.251 74 I HN 0.390 nan 8.210 nan 0.000 0.424 75 V N 6.107 125.877 119.914 -0.241 0.000 2.350 75 V HA 0.328 4.445 4.120 -0.004 0.000 0.276 75 V C -0.628 175.310 176.094 -0.260 0.000 1.028 75 V CA -0.438 61.740 62.300 -0.204 0.000 0.860 75 V CB 0.609 32.239 31.823 -0.321 0.000 0.990 75 V HN 0.437 nan 8.190 nan 0.000 0.453 76 Y N 2.701 122.992 120.300 -0.014 0.000 2.453 76 Y HA 0.608 5.154 4.550 -0.006 0.000 0.326 76 Y C 0.443 176.364 175.900 0.035 0.000 1.186 76 Y CA -0.452 57.653 58.100 0.009 0.000 1.200 76 Y CB 1.666 40.108 38.460 -0.030 0.000 1.247 76 Y HN 0.611 nan 8.280 nan 0.000 0.482 77 E N 0.863 121.249 120.200 0.310 0.000 2.290 77 E HA 0.649 4.996 4.350 -0.004 0.000 0.274 77 E C -1.111 175.699 176.600 0.351 0.000 0.889 77 E CA -0.569 55.976 56.400 0.242 0.000 0.760 77 E CB 1.915 31.694 29.700 0.130 0.000 1.206 77 E HN 0.861 nan 8.360 nan 0.000 0.419 78 G N 1.376 110.387 108.800 0.352 0.000 2.356 78 G HA2 0.189 4.146 3.960 -0.004 0.000 0.294 78 G HA3 0.189 4.146 3.960 -0.004 0.000 0.294 78 G C -1.043 174.011 174.900 0.258 0.000 1.423 78 G CA -0.709 44.561 45.100 0.284 0.000 0.806 78 G HN 0.369 nan 8.290 nan 0.000 0.527 79 T N 0.718 115.342 114.554 0.118 0.000 2.867 79 T HA 0.335 4.683 4.350 -0.004 0.000 0.297 79 T C 0.579 175.401 174.700 0.203 0.000 0.989 79 T CA 1.563 63.728 62.100 0.109 0.000 1.159 79 T CB 0.707 69.593 68.868 0.030 0.000 0.928 79 T HN 1.098 nan 8.240 nan 0.000 0.538 80 D N 1.342 121.833 120.400 0.153 0.000 2.772 80 D HA -0.238 4.399 4.640 -0.004 0.000 0.233 80 D C 1.151 177.547 176.300 0.161 0.000 1.143 80 D CA 0.817 54.897 54.000 0.133 0.000 0.700 80 D CB -1.063 39.804 40.800 0.112 0.000 1.076 80 D HN 0.708 nan 8.370 nan 0.000 0.430 81 A N -0.333 122.590 122.820 0.172 0.000 1.933 81 A HA -0.110 4.208 4.320 -0.004 0.000 0.218 81 A C 2.410 179.879 177.584 -0.192 0.000 1.175 81 A CA 1.457 53.471 52.037 -0.039 0.000 0.628 81 A CB -0.372 18.647 19.000 0.031 0.000 0.814 81 A HN 0.547 nan 8.150 nan 0.000 0.444 82 I N 0.046 120.580 120.570 -0.061 0.000 2.142 82 I HA -0.249 3.918 4.170 -0.004 0.000 0.240 82 I C 2.952 179.024 176.117 -0.075 0.000 1.078 82 I CA 1.833 63.098 61.300 -0.059 0.000 1.343 82 I CB -0.253 37.743 38.000 -0.007 0.000 1.046 82 I HN 0.522 nan 8.210 nan 0.000 0.405 83 S N 0.474 116.151 115.700 -0.039 0.000 2.414 83 S HA -0.072 4.396 4.470 -0.004 0.000 0.227 83 S C 2.027 176.600 174.600 -0.045 0.000 1.022 83 S CA 0.480 58.661 58.200 -0.031 0.000 0.958 83 S CB -0.069 63.130 63.200 -0.002 0.000 0.797 83 S HN 0.229 nan 8.310 nan 0.000 0.493 84 K N 1.322 121.697 120.400 -0.042 0.000 2.057 84 K HA 0.153 4.470 4.320 -0.004 0.000 0.206 84 K C 2.062 178.578 176.600 -0.140 0.000 1.050 84 K CA 1.198 57.474 56.287 -0.018 0.000 0.935 84 K CB -0.609 31.996 32.500 0.175 0.000 0.715 84 K HN 0.485 nan 8.250 nan 0.000 0.439 85 I N 0.770 121.141 120.570 -0.333 0.000 2.546 85 I HA -0.177 3.991 4.170 -0.004 0.000 0.255 85 I C 2.615 178.611 176.117 -0.201 0.000 1.163 85 I CA 0.552 61.631 61.300 -0.368 0.000 1.457 85 I CB -0.094 37.590 38.000 -0.526 0.000 1.092 85 I HN 0.103 nan 8.210 nan 0.000 0.434 86 R N 1.282 121.693 120.500 -0.149 0.000 2.073 86 R HA -0.073 4.265 4.340 -0.004 0.000 0.229 86 R C 2.316 178.573 176.300 -0.072 0.000 1.120 86 R CA 1.319 57.357 56.100 -0.103 0.000 0.967 86 R CB -0.221 30.032 30.300 -0.077 0.000 0.862 86 R HN 0.332 nan 8.270 nan 0.000 0.436 87 R N 0.075 120.540 120.500 -0.057 0.000 2.096 87 R HA -0.107 4.231 4.340 -0.004 0.000 0.235 87 R C 2.197 178.475 176.300 -0.036 0.000 1.127 87 R CA 0.836 56.916 56.100 -0.033 0.000 0.968 87 R CB -0.324 29.967 30.300 -0.015 0.000 0.861 87 R HN 0.047 nan 8.270 nan 0.000 0.440 88 L N 1.450 122.641 121.223 -0.053 0.000 2.046 88 L HA -0.196 4.141 4.340 -0.004 0.000 0.208 88 L C 2.548 179.386 176.870 -0.052 0.000 1.077 88 L CA 1.755 56.565 54.840 -0.051 0.000 0.747 88 L CB -0.815 41.196 42.059 -0.080 0.000 0.896 88 L HN 0.229 nan 8.230 nan 0.000 0.432 89 Q N -0.623 119.137 119.800 -0.067 0.000 2.061 89 Q HA -0.048 4.290 4.340 -0.004 0.000 0.204 89 Q C 1.329 177.309 176.000 -0.034 0.000 0.984 89 Q CA 1.322 57.094 55.803 -0.052 0.000 0.846 89 Q CB -0.188 28.510 28.738 -0.066 0.000 0.902 89 Q HN 0.540 nan 8.270 nan 0.000 0.421 90 G N 1.133 109.914 108.800 -0.033 0.000 2.564 90 G HA2 -0.380 3.577 3.960 -0.004 0.000 0.273 90 G HA3 -0.380 3.577 3.960 -0.004 0.000 0.273 90 G C -0.416 174.474 174.900 -0.017 0.000 1.242 90 G CA 0.254 45.341 45.100 -0.022 0.000 0.951 90 G HN 0.863 nan 8.290 nan 0.000 0.564 91 N N -1.833 116.859 118.700 -0.014 0.000 2.825 91 N HA 0.537 5.274 4.740 -0.004 0.000 0.253 91 N C 0.928 176.430 175.510 -0.014 0.000 1.426 91 N CA -0.302 52.740 53.050 -0.013 0.000 0.851 91 N CB 0.699 39.179 38.487 -0.011 0.000 1.470 91 N HN 1.342 nan 8.380 nan 0.000 0.517 92 I N -2.300 118.259 120.570 -0.018 0.000 3.241 92 I HA 0.051 4.218 4.170 -0.004 0.000 0.280 92 I C 0.340 176.447 176.117 -0.016 0.000 1.320 92 I CA 0.847 62.135 61.300 -0.019 0.000 1.413 92 I CB -0.354 37.630 38.000 -0.027 0.000 1.060 92 I HN 0.421 nan 8.210 nan 0.000 0.500 93 L N 0.443 121.657 121.223 -0.014 0.000 2.408 93 L HA 0.169 4.506 4.340 -0.004 0.000 0.215 93 L C 0.545 177.409 176.870 -0.009 0.000 1.081 93 L CA 0.384 55.218 54.840 -0.011 0.000 0.840 93 L CB 0.120 42.174 42.059 -0.009 0.000 1.002 93 L HN 0.169 nan 8.230 nan 0.000 0.468 94 T N 1.887 116.435 114.554 -0.009 0.000 2.891 94 T HA 0.303 4.650 4.350 -0.004 0.000 0.315 94 T C -2.403 172.292 174.700 -0.008 0.000 1.054 94 T CA -1.311 60.785 62.100 -0.007 0.000 0.958 94 T CB 0.878 69.741 68.868 -0.007 0.000 1.008 94 T HN -0.133 nan 8.240 nan 0.000 0.521 95 P HA 0.353 nan 4.420 nan 0.000 0.269 95 P C 1.192 178.488 177.300 -0.006 0.000 1.215 95 P CA 0.554 63.650 63.100 -0.007 0.000 0.780 95 P CB 0.518 32.215 31.700 -0.006 0.000 0.898 96 G N 0.167 108.963 108.800 -0.006 0.000 2.279 96 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.223 96 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.223 96 G C 0.420 175.315 174.900 -0.008 0.000 1.015 96 G CA 0.319 45.416 45.100 -0.006 0.000 0.621 96 G HN 0.856 nan 8.290 nan 0.000 0.506 97 T N -0.768 113.780 114.554 -0.010 0.000 2.824 97 T HA 0.722 5.069 4.350 -0.004 0.000 0.277 97 T C 1.728 176.419 174.700 -0.014 0.000 0.975 97 T CA -0.038 62.054 62.100 -0.014 0.000 0.966 97 T CB 1.522 70.381 68.868 -0.016 0.000 1.054 97 T HN 0.231 nan 8.240 nan 0.000 0.533 98 I N 0.411 120.970 120.570 -0.018 0.000 2.142 98 I HA -0.116 4.052 4.170 -0.004 0.000 0.240 98 I C 3.158 179.268 176.117 -0.011 0.000 1.078 98 I CA 1.293 62.584 61.300 -0.016 0.000 1.343 98 I CB -0.329 37.659 38.000 -0.020 0.000 1.046 98 I HN 0.647 nan 8.210 nan 0.000 0.405 99 R N 0.543 121.037 120.500 -0.011 0.000 2.096 99 R HA -0.104 4.233 4.340 -0.004 0.000 0.235 99 R C 2.389 178.682 176.300 -0.011 0.000 1.127 99 R CA 1.405 57.500 56.100 -0.008 0.000 0.968 99 R CB -0.748 29.547 30.300 -0.009 0.000 0.861 99 R HN 0.477 nan 8.270 nan 0.000 0.440 100 G N 0.862 109.655 108.800 -0.012 0.000 2.432 100 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.219 100 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.219 100 G C 0.828 175.722 174.900 -0.010 0.000 1.135 100 G CA 0.889 45.983 45.100 -0.011 0.000 0.767 100 G HN 0.228 nan 8.290 nan 0.000 0.550 101 D N -0.227 120.167 120.400 -0.009 0.000 2.277 101 D HA 0.105 4.742 4.640 -0.004 0.000 0.209 101 D C 2.316 178.612 176.300 -0.008 0.000 0.970 101 D CA 0.460 54.455 54.000 -0.008 0.000 0.874 101 D CB 0.284 41.080 40.800 -0.008 0.000 0.982 101 D HN 0.360 nan 8.370 nan 0.000 0.504 102 L N -0.721 120.497 121.223 -0.007 0.000 2.878 102 L HA 0.435 4.773 4.340 -0.004 0.000 0.253 102 L C 0.573 177.440 176.870 -0.005 0.000 1.135 102 L CA -0.186 54.650 54.840 -0.005 0.000 0.943 102 L CB 0.713 42.769 42.059 -0.005 0.000 1.307 102 L HN -0.182 nan 8.230 nan 0.000 0.545 103 A N 0.137 122.952 122.820 -0.008 0.000 2.355 103 A HA 0.630 4.948 4.320 -0.004 0.000 0.324 103 A C -0.179 177.393 177.584 -0.021 0.000 1.117 103 A CA -0.263 51.767 52.037 -0.013 0.000 0.785 103 A CB 1.243 20.236 19.000 -0.010 0.000 1.254 103 A HN 0.060 nan 8.150 nan 0.000 0.453 104 N N -0.018 118.664 118.700 -0.030 0.000 2.240 104 N HA 0.173 4.911 4.740 -0.004 0.000 0.240 104 N C -1.298 174.182 175.510 -0.049 0.000 1.277 104 N CA 0.035 53.065 53.050 -0.034 0.000 0.873 104 N CB 0.503 38.974 38.487 -0.027 0.000 1.222 104 N HN 0.751 nan 8.380 nan 0.000 0.507 105 D N -1.223 119.136 120.400 -0.067 0.000 2.601 105 D HA 0.309 4.946 4.640 -0.004 0.000 0.230 105 D C 1.213 177.447 176.300 -0.109 0.000 1.106 105 D CA -0.605 53.337 54.000 -0.095 0.000 0.873 105 D CB 1.556 42.276 40.800 -0.132 0.000 1.515 105 D HN 0.042 nan 8.370 nan 0.000 0.468 106 I N 0.003 120.500 120.570 -0.121 0.000 2.928 106 I HA 0.203 4.370 4.170 -0.004 0.000 0.266 106 I C 2.033 178.035 176.117 -0.192 0.000 1.234 106 I CA 0.329 61.546 61.300 -0.137 0.000 1.483 106 I CB -0.019 37.903 38.000 -0.130 0.000 1.097 106 I HN 0.217 nan 8.210 nan 0.000 0.455 107 R N 1.490 121.850 120.500 -0.234 0.000 2.098 107 R HA 0.197 4.534 4.340 -0.004 0.000 0.203 107 R C 0.394 176.440 176.300 -0.424 0.000 1.166 107 R CA 0.107 56.017 56.100 -0.318 0.000 1.090 107 R CB 0.390 30.478 30.300 -0.355 0.000 0.992 107 R HN 0.323 nan 8.270 nan 0.000 0.477 108 E N 2.687 122.560 120.200 -0.544 0.000 1.858 108 E HA 0.011 4.358 4.350 -0.004 0.000 0.267 108 E C -0.743 175.770 176.600 -0.144 0.000 1.215 108 E CA -0.021 56.063 56.400 -0.527 0.000 0.952 108 E CB 0.301 29.708 29.700 -0.489 0.000 1.058 108 E HN 0.394 nan 8.360 nan 0.000 0.407 109 N N 3.660 122.353 118.700 -0.013 0.000 2.299 109 N HA 0.114 4.851 4.740 -0.004 0.000 0.246 109 N C 0.639 176.195 175.510 0.076 0.000 1.254 109 N CA -0.391 52.671 53.050 0.020 0.000 0.879 109 N CB 0.162 38.646 38.487 -0.004 0.000 1.214 109 N HN 0.482 nan 8.380 nan 0.000 0.510 110 L N -1.712 119.592 121.223 0.135 0.000 3.570 110 L HA -0.263 4.075 4.340 -0.004 0.000 0.382 110 L C -0.027 176.906 176.870 0.105 0.000 0.698 110 L CA 1.706 56.614 54.840 0.113 0.000 2.990 110 L CB -1.002 41.089 42.059 0.053 0.000 0.731 110 L HN 0.465 nan 8.230 nan 0.000 0.725 111 I N -1.375 119.259 120.570 0.106 0.000 2.775 111 I HA 0.454 4.621 4.170 -0.004 0.000 0.295 111 I C -0.837 175.367 176.117 0.146 0.000 1.287 111 I CA -0.646 60.714 61.300 0.100 0.000 1.029 111 I CB 2.056 40.085 38.000 0.048 0.000 1.282 111 I HN 0.166 nan 8.210 nan 0.000 0.426 112 H N 6.160 125.268 119.070 0.062 0.000 2.495 112 H HA 0.860 5.413 4.556 -0.005 0.000 0.348 112 H C -1.366 174.005 175.328 0.072 0.000 1.113 112 H CA -0.283 55.822 56.048 0.096 0.000 1.195 112 H CB 1.836 31.679 29.762 0.135 0.000 1.521 112 H HN 0.746 nan 8.280 nan 0.000 0.509 113 A N 3.558 126.050 122.820 -0.547 0.000 2.371 113 A HA 0.487 4.804 4.320 -0.004 0.000 0.311 113 A C -0.483 176.820 177.584 -0.469 0.000 1.068 113 A CA -0.810 51.033 52.037 -0.322 0.000 0.744 113 A CB 1.254 20.149 19.000 -0.175 0.000 1.239 113 A HN 0.768 nan 8.150 nan 0.000 0.435 114 S N 1.001 116.651 115.700 -0.083 0.000 2.558 114 S HA 0.143 4.610 4.470 -0.004 0.000 0.287 114 S C 0.587 175.165 174.600 -0.036 0.000 1.321 114 S CA 0.755 58.978 58.200 0.039 0.000 1.048 114 S CB 0.445 63.712 63.200 0.111 0.000 0.844 114 S HN 0.814 nan 8.310 nan 0.000 0.512 115 D N -0.750 119.651 120.400 0.002 0.000 2.433 115 D HA 0.136 4.773 4.640 -0.004 0.000 0.211 115 D C 0.349 176.657 176.300 0.013 0.000 1.114 115 D CA -0.112 53.886 54.000 -0.004 0.000 0.837 115 D CB 0.050 40.857 40.800 0.013 0.000 0.984 115 D HN 0.412 nan 8.370 nan 0.000 0.505 116 S N -1.590 114.126 115.700 0.026 0.000 2.615 116 S HA 0.308 4.775 4.470 -0.004 0.000 0.269 116 S C 0.445 175.065 174.600 0.033 0.000 1.161 116 S CA -0.779 57.437 58.200 0.026 0.000 0.817 116 S CB 1.471 64.687 63.200 0.026 0.000 1.131 116 S HN -0.144 nan 8.310 nan 0.000 0.467 117 E N 0.386 120.604 120.200 0.030 0.000 2.110 117 E HA -0.159 4.189 4.350 -0.004 0.000 0.193 117 E C 0.672 177.295 176.600 0.038 0.000 0.988 117 E CA 1.696 58.116 56.400 0.034 0.000 0.804 117 E CB -0.163 29.554 29.700 0.030 0.000 0.745 117 E HN 0.601 nan 8.360 nan 0.000 0.458 118 D N -0.010 120.409 120.400 0.033 0.000 2.084 118 D HA -0.081 4.557 4.640 -0.004 0.000 0.196 118 D C 2.107 178.430 176.300 0.039 0.000 0.985 118 D CA 1.004 55.023 54.000 0.032 0.000 0.826 118 D CB -0.368 40.446 40.800 0.023 0.000 0.978 118 D HN -0.048 nan 8.370 nan 0.000 0.456 119 S N 0.798 116.523 115.700 0.042 0.000 2.374 119 S HA -0.221 4.246 4.470 -0.004 0.000 0.227 119 S C 2.094 176.741 174.600 0.079 0.000 1.037 119 S CA 1.359 59.591 58.200 0.053 0.000 1.024 119 S CB -0.416 62.823 63.200 0.065 0.000 0.861 119 S HN 0.385 nan 8.310 nan 0.000 0.456 120 A N 1.374 124.245 122.820 0.085 0.000 1.858 120 A HA -0.056 4.261 4.320 -0.004 0.000 0.216 120 A C 2.391 180.042 177.584 0.112 0.000 1.190 120 A CA 1.715 53.817 52.037 0.109 0.000 0.617 120 A CB -1.120 17.931 19.000 0.085 0.000 0.827 120 A HN 0.335 nan 8.150 nan 0.000 0.443 121 V N 0.655 120.619 119.914 0.083 0.000 2.380 121 V HA -0.279 3.838 4.120 -0.004 0.000 0.251 121 V C 2.350 178.495 176.094 0.085 0.000 1.063 121 V CA 2.607 64.954 62.300 0.079 0.000 1.055 121 V CB -0.824 31.032 31.823 0.055 0.000 0.657 121 V HN 0.707 nan 8.190 nan 0.000 0.455 122 D N -0.358 120.085 120.400 0.071 0.000 2.137 122 D HA -0.123 4.514 4.640 -0.004 0.000 0.202 122 D C 2.192 178.539 176.300 0.078 0.000 0.970 122 D CA 1.197 55.229 54.000 0.053 0.000 0.837 122 D CB -0.003 40.810 40.800 0.023 0.000 0.981 122 D HN 0.521 nan 8.370 nan 0.000 0.475 123 E N -0.226 120.048 120.200 0.123 0.000 2.072 123 E HA -0.087 4.260 4.350 -0.004 0.000 0.191 123 E C 2.323 179.158 176.600 0.392 0.000 0.985 123 E CA 0.527 57.072 56.400 0.242 0.000 0.801 123 E CB 0.035 29.900 29.700 0.273 0.000 0.750 123 E HN 0.371 nan 8.360 nan 0.000 0.452 124 I N 0.755 121.520 120.570 0.325 0.000 2.163 124 I HA -0.314 3.854 4.170 -0.004 0.000 0.243 124 I C 2.428 178.757 176.117 0.353 0.000 1.085 124 I CA 0.886 62.417 61.300 0.387 0.000 1.347 124 I CB -0.274 37.873 38.000 0.246 0.000 1.044 124 I HN 0.038 nan 8.210 nan 0.000 0.408 125 S N 0.760 116.582 115.700 0.203 0.000 2.370 125 S HA -0.154 4.314 4.470 -0.004 0.000 0.226 125 S C 1.965 176.606 174.600 0.069 0.000 1.033 125 S CA 1.327 59.605 58.200 0.131 0.000 1.011 125 S CB -0.292 62.950 63.200 0.070 0.000 0.852 125 S HN 0.315 nan 8.310 nan 0.000 0.457 126 I N -0.681 119.888 120.570 -0.002 0.000 2.142 126 I HA -0.225 3.942 4.170 -0.004 0.000 0.240 126 I C 2.002 177.908 176.117 -0.351 0.000 1.078 126 I CA 1.496 62.649 61.300 -0.245 0.000 1.343 126 I CB -0.366 37.388 38.000 -0.409 0.000 1.046 126 I HN 0.405 nan 8.210 nan 0.000 0.405 127 W N -0.406 120.879 121.300 -0.024 0.000 2.658 127 W HA 0.053 4.714 4.660 0.001 0.000 0.263 127 W C 0.456 176.689 176.519 -0.477 0.000 1.274 127 W CA -0.040 57.176 57.345 -0.216 0.000 1.343 127 W CB 0.099 29.438 29.460 -0.200 0.000 1.106 127 W HN -0.105 nan 8.180 nan 0.000 0.615 128 F N 0.672 120.798 119.950 0.293 0.000 2.646 128 F HA 0.283 4.806 4.527 -0.006 0.000 0.336 128 F C -1.521 174.351 175.800 0.120 0.000 1.437 128 F CA -2.304 55.818 58.000 0.203 0.000 1.142 128 F CB 0.433 39.539 39.000 0.178 0.000 1.530 128 F HN -0.297 nan 8.300 nan 0.000 0.591 129 P HA -0.208 nan 4.420 nan 0.000 0.215 129 P C 0.617 177.991 177.300 0.123 0.000 1.157 129 P CA 1.284 64.452 63.100 0.113 0.000 0.874 129 P CB 0.090 31.824 31.700 0.057 0.000 0.790 130 E N 0.000 120.281 120.200 0.135 0.000 2.725 130 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 130 E CA 0.000 56.466 56.400 0.110 0.000 0.976 130 E CB 0.000 29.775 29.700 0.124 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440