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 3emt_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DNCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI GENLIHASDS EDSAVDEISI WFP 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 0.000 176.905 176.870 0.059 0.000 1.165 1 L CA 0.000 54.876 54.840 0.059 0.000 0.813 1 L CB 0.000 42.088 42.059 0.048 0.000 0.961 2 Q N 3.385 123.230 119.800 0.075 0.000 2.451 2 Q HA 0.694 5.033 4.340 -0.001 0.000 0.281 2 Q C -1.216 174.823 176.000 0.065 0.000 1.099 2 Q CA -1.091 54.748 55.803 0.061 0.000 0.806 2 Q CB 3.117 31.887 28.738 0.054 0.000 1.419 2 Q HN 0.489 nan 8.270 nan 0.000 0.427 3 R N 0.259 120.788 120.500 0.049 0.000 2.637 3 R HA 0.633 4.972 4.340 -0.001 0.000 0.291 3 R C -0.789 175.537 176.300 0.043 0.000 0.963 3 R CA -0.499 55.627 56.100 0.045 0.000 0.901 3 R CB 2.199 32.514 30.300 0.025 0.000 1.160 3 R HN 0.453 nan 8.270 nan 0.000 0.457 4 T N 1.936 116.519 114.554 0.048 0.000 2.906 4 T HA 0.364 4.714 4.350 -0.001 0.000 0.295 4 T C -1.496 173.266 174.700 0.103 0.000 1.075 4 T CA -0.695 61.439 62.100 0.058 0.000 1.005 4 T CB 1.280 70.148 68.868 -0.001 0.000 1.136 4 T HN 0.226 nan 8.240 nan 0.000 0.498 5 L N 5.049 126.362 121.223 0.149 0.000 2.287 5 L HA 0.718 5.057 4.340 -0.001 0.000 0.287 5 L C -1.204 175.802 176.870 0.226 0.000 1.022 5 L CA -0.472 54.490 54.840 0.204 0.000 0.814 5 L CB 1.028 43.262 42.059 0.293 0.000 1.217 5 L HN 0.468 nan 8.230 nan 0.000 0.420 6 V N 6.341 126.368 119.914 0.188 0.000 2.513 6 V HA 0.484 4.604 4.120 -0.001 0.000 0.299 6 V C 0.079 176.216 176.094 0.071 0.000 1.035 6 V CA -0.653 61.757 62.300 0.184 0.000 0.889 6 V CB 2.200 34.186 31.823 0.272 0.000 0.988 6 V HN 0.610 nan 8.190 nan 0.000 0.440 7 L N 5.225 126.479 121.223 0.053 0.000 2.322 7 L HA 0.568 4.908 4.340 -0.001 0.000 0.281 7 L C -0.707 176.169 176.870 0.010 0.000 1.014 7 L CA -0.705 54.060 54.840 -0.126 0.000 0.815 7 L CB 1.789 43.633 42.059 -0.359 0.000 1.247 7 L HN 0.376 nan 8.230 nan 0.000 0.421 8 I N 3.346 123.935 120.570 0.032 0.000 2.312 8 I HA 0.253 4.423 4.170 -0.001 0.000 0.291 8 I C 0.442 176.635 176.117 0.127 0.000 1.031 8 I CA -0.289 61.067 61.300 0.093 0.000 1.293 8 I CB 0.867 38.932 38.000 0.108 0.000 1.403 8 I HN 0.599 nan 8.210 nan 0.000 0.484 9 K N 7.504 127.974 120.400 0.116 0.000 2.107 9 K HA 0.281 4.600 4.320 -0.001 0.000 0.251 9 K C -1.520 175.163 176.600 0.139 0.000 1.012 9 K CA -1.341 54.989 56.287 0.071 0.000 0.920 9 K CB 0.534 33.122 32.500 0.147 0.000 1.033 9 K HN 0.189 nan 8.250 nan 0.000 0.478 10 P HA -0.192 nan 4.420 nan 0.000 0.220 10 P C 0.392 177.817 177.300 0.208 0.000 1.148 10 P CA 1.244 64.341 63.100 -0.006 0.000 0.803 10 P CB 0.084 31.580 31.700 -0.340 0.000 0.782 11 D N -0.193 120.399 120.400 0.321 0.000 2.178 11 D HA -0.128 4.511 4.640 -0.001 0.000 0.202 11 D C 1.751 178.171 176.300 0.200 0.000 0.974 11 D CA 1.370 55.562 54.000 0.321 0.000 0.841 11 D CB -1.077 39.933 40.800 0.350 0.000 0.953 11 D HN 0.109 nan 8.370 nan 0.000 0.478 12 A N 0.084 123.008 122.820 0.173 0.000 1.930 12 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 12 A C 2.052 179.621 177.584 -0.025 0.000 1.175 12 A CA 0.838 52.898 52.037 0.039 0.000 0.627 12 A CB -1.009 17.969 19.000 -0.036 0.000 0.815 12 A HN 0.187 nan 8.150 nan 0.000 0.443 13 F N -0.246 119.743 119.950 0.065 0.000 2.113 13 F HA -0.092 4.435 4.527 -0.000 0.000 0.297 13 F C 2.386 178.223 175.800 0.061 0.000 1.103 13 F CA 1.674 59.715 58.000 0.068 0.000 1.248 13 F CB -0.418 38.627 39.000 0.075 0.000 0.999 13 F HN 0.282 nan 8.300 nan 0.000 0.475 14 E N 0.721 121.069 120.200 0.246 0.000 2.118 14 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 14 E C 1.763 178.425 176.600 0.104 0.000 0.992 14 E CA 1.474 57.968 56.400 0.158 0.000 0.804 14 E CB -0.111 29.678 29.700 0.147 0.000 0.741 14 E HN 0.259 nan 8.360 nan 0.000 0.458 15 R N -0.582 119.970 120.500 0.085 0.000 2.359 15 R HA 0.242 4.581 4.340 -0.001 0.000 0.231 15 R C -0.098 176.216 176.300 0.023 0.000 0.913 15 R CA 0.610 56.739 56.100 0.049 0.000 1.075 15 R CB 0.335 30.661 30.300 0.043 0.000 1.087 15 R HN -0.049 nan 8.270 nan 0.000 0.515 16 S N 0.739 116.449 115.700 0.016 0.000 3.706 16 S HA -0.131 4.339 4.470 -0.001 0.000 0.363 16 S C 0.378 174.951 174.600 -0.044 0.000 0.999 16 S CA 0.438 58.628 58.200 -0.017 0.000 1.143 16 S CB -1.229 61.973 63.200 0.004 0.000 0.902 16 S HN 0.409 nan 8.310 nan 0.000 0.476 17 L N -0.589 120.592 121.223 -0.070 0.000 2.857 17 L HA 0.176 4.515 4.340 -0.001 0.000 0.249 17 L C 1.814 178.620 176.870 -0.107 0.000 1.172 17 L CA -0.083 54.718 54.840 -0.064 0.000 0.980 17 L CB 0.281 42.322 42.059 -0.031 0.000 1.299 17 L HN 0.323 nan 8.230 nan 0.000 0.535 18 V N 0.682 120.475 119.914 -0.202 0.000 2.261 18 V HA -0.316 3.804 4.120 -0.001 0.000 0.246 18 V C 2.735 178.757 176.094 -0.121 0.000 1.047 18 V CA 2.262 64.406 62.300 -0.259 0.000 1.015 18 V CB -0.651 30.873 31.823 -0.498 0.000 0.642 18 V HN 0.556 nan 8.190 nan 0.000 0.446 19 A N -0.122 122.643 122.820 -0.090 0.000 1.933 19 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 19 A C 2.177 179.749 177.584 -0.021 0.000 1.175 19 A CA 2.002 54.016 52.037 -0.038 0.000 0.628 19 A CB -0.528 18.454 19.000 -0.029 0.000 0.814 19 A HN 0.596 nan 8.150 nan 0.000 0.444 20 E N 0.478 120.661 120.200 -0.029 0.000 2.058 20 E HA -0.177 4.173 4.350 -0.001 0.000 0.194 20 E C 1.644 178.237 176.600 -0.010 0.000 0.997 20 E CA 1.792 58.182 56.400 -0.017 0.000 0.801 20 E CB -0.417 29.271 29.700 -0.019 0.000 0.746 20 E HN 0.646 nan 8.360 nan 0.000 0.450 21 I N -0.212 120.349 120.570 -0.015 0.000 2.202 21 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 21 I C 2.569 178.694 176.117 0.015 0.000 1.091 21 I CA 1.232 62.530 61.300 -0.003 0.000 1.368 21 I CB -0.282 37.716 38.000 -0.003 0.000 1.058 21 I HN 0.179 nan 8.210 nan 0.000 0.410 22 M N 0.314 119.935 119.600 0.035 0.000 2.213 22 M HA -0.131 4.349 4.480 -0.001 0.000 0.263 22 M C 2.331 178.670 176.300 0.065 0.000 1.062 22 M CA 1.919 57.273 55.300 0.090 0.000 1.105 22 M CB -0.800 31.863 32.600 0.106 0.000 1.385 22 M HN 0.398 nan 8.290 nan 0.000 0.417 23 G N 0.105 108.925 108.800 0.034 0.000 2.408 23 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 23 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 23 G C 1.634 176.543 174.900 0.015 0.000 1.150 23 G CA 0.496 45.611 45.100 0.025 0.000 0.776 23 G HN 0.382 nan 8.290 nan 0.000 0.542 24 R N -0.230 120.273 120.500 0.005 0.000 2.092 24 R HA 0.090 4.429 4.340 -0.001 0.000 0.231 24 R C 2.510 178.809 176.300 -0.002 0.000 1.119 24 R CA 0.990 57.089 56.100 -0.001 0.000 0.970 24 R CB -0.298 29.997 30.300 -0.008 0.000 0.864 24 R HN 0.390 nan 8.270 nan 0.000 0.440 25 I N 0.252 120.803 120.570 -0.032 0.000 2.353 25 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 25 I C 2.482 178.611 176.117 0.020 0.000 1.119 25 I CA 1.102 62.355 61.300 -0.078 0.000 1.417 25 I CB -0.244 37.520 38.000 -0.393 0.000 1.078 25 I HN 0.241 nan 8.210 nan 0.000 0.421 26 E N 1.663 121.887 120.200 0.039 0.000 2.110 26 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 26 E C 1.981 178.598 176.600 0.028 0.000 0.988 26 E CA 1.241 57.685 56.400 0.072 0.000 0.804 26 E CB 0.130 29.879 29.700 0.081 0.000 0.745 26 E HN 0.382 nan 8.360 nan 0.000 0.458 27 K N 0.088 120.495 120.400 0.012 0.000 2.365 27 K HA -0.111 4.209 4.320 -0.001 0.000 0.199 27 K C 1.815 178.393 176.600 -0.037 0.000 1.045 27 K CA 0.759 57.040 56.287 -0.010 0.000 0.962 27 K CB 0.093 32.590 32.500 -0.005 0.000 0.759 27 K HN -0.127 nan 8.250 nan 0.000 0.469 28 K N 1.057 121.435 120.400 -0.036 0.000 2.444 28 K HA 0.011 4.330 4.320 -0.001 0.000 0.193 28 K C -0.003 176.399 176.600 -0.329 0.000 1.024 28 K CA 0.384 56.603 56.287 -0.114 0.000 1.077 28 K CB -0.165 32.354 32.500 0.032 0.000 0.833 28 K HN 0.160 nan 8.250 nan 0.000 0.517 29 N N -0.910 117.659 118.700 -0.219 0.000 2.937 29 N HA -0.182 4.558 4.740 -0.001 0.000 0.248 29 N C -1.192 174.139 175.510 -0.299 0.000 1.069 29 N CA -0.057 52.853 53.050 -0.232 0.000 0.822 29 N CB -1.175 37.166 38.487 -0.243 0.000 1.122 29 N HN 0.073 nan 8.380 nan 0.000 0.554 30 F N 1.411 121.351 119.950 -0.016 0.000 2.399 30 F HA 0.357 4.884 4.527 -0.001 0.000 0.342 30 F C 1.007 176.889 175.800 0.136 0.000 1.106 30 F CA -0.061 57.953 58.000 0.024 0.000 1.196 30 F CB 0.768 39.709 39.000 -0.098 0.000 1.163 30 F HN -0.249 nan 8.300 nan 0.000 0.547 31 K N 4.047 124.670 120.400 0.372 0.000 2.182 31 K HA 0.446 4.766 4.320 -0.001 0.000 0.262 31 K C -0.479 176.273 176.600 0.252 0.000 0.957 31 K CA -0.519 55.921 56.287 0.255 0.000 0.842 31 K CB 1.937 34.519 32.500 0.138 0.000 1.099 31 K HN 0.550 nan 8.250 nan 0.000 0.438 32 I N 2.826 123.474 120.570 0.130 0.000 2.533 32 I HA -0.067 4.102 4.170 -0.001 0.000 0.284 32 I C 1.522 177.599 176.117 -0.067 0.000 1.109 32 I CA -0.092 61.155 61.300 -0.087 0.000 1.412 32 I CB 0.572 38.508 38.000 -0.108 0.000 1.396 32 I HN 0.407 nan 8.210 nan 0.000 0.543 33 V N 1.061 120.901 119.914 -0.124 0.000 3.570 33 V HA 0.337 4.457 4.120 -0.001 0.000 0.257 33 V C 0.562 176.555 176.094 -0.169 0.000 1.272 33 V CA 0.248 62.484 62.300 -0.106 0.000 1.079 33 V CB 0.337 32.116 31.823 -0.074 0.000 0.829 33 V HN 0.629 nan 8.190 nan 0.000 0.454 34 S N 0.770 116.306 115.700 -0.274 0.000 2.556 34 S HA 0.849 5.319 4.470 -0.001 0.000 0.271 34 S C -0.964 173.516 174.600 -0.200 0.000 1.135 34 S CA -0.414 57.582 58.200 -0.339 0.000 0.858 34 S CB 2.395 65.071 63.200 -0.873 0.000 1.114 34 S HN 0.502 nan 8.310 nan 0.000 0.468 35 M N 2.393 122.048 119.600 0.091 0.000 2.365 35 M HA 0.492 4.971 4.480 -0.001 0.000 0.288 35 M C -2.306 174.186 176.300 0.321 0.000 1.152 35 M CA -0.301 55.147 55.300 0.247 0.000 0.948 35 M CB 1.810 34.457 32.600 0.078 0.000 1.729 35 M HN 0.670 nan 8.290 nan 0.000 0.487 36 K N 3.315 123.896 120.400 0.302 0.000 2.422 36 K HA 0.540 4.860 4.320 -0.001 0.000 0.251 36 K C -2.163 174.447 176.600 0.017 0.000 0.933 36 K CA -0.590 55.711 56.287 0.024 0.000 0.798 36 K CB 2.000 34.341 32.500 -0.264 0.000 1.238 36 K HN 0.641 nan 8.250 nan 0.000 0.428 37 F N 3.827 123.644 119.950 -0.221 0.000 2.420 37 F HA 0.503 5.030 4.527 -0.001 0.000 0.342 37 F C -1.554 174.065 175.800 -0.302 0.000 1.113 37 F CA -0.488 57.443 58.000 -0.115 0.000 1.059 37 F CB 0.695 39.667 39.000 -0.047 0.000 1.128 37 F HN 0.450 nan 8.300 nan 0.000 0.475 38 W N 5.425 126.191 121.300 -0.890 0.000 2.411 38 W HA 0.345 5.004 4.660 -0.001 0.000 0.317 38 W C 1.081 176.935 176.519 -1.110 0.000 1.030 38 W CA -0.591 56.318 57.345 -0.727 0.000 1.239 38 W CB 1.500 30.733 29.460 -0.378 0.000 1.304 38 W HN 0.645 nan 8.180 nan 0.000 0.437 39 S N 1.406 116.727 115.700 -0.631 0.000 2.382 39 S HA -0.118 4.352 4.470 -0.001 0.000 0.228 39 S C 0.588 175.027 174.600 -0.268 0.000 1.027 39 S CA 0.946 58.901 58.200 -0.408 0.000 0.991 39 S CB 0.103 63.269 63.200 -0.056 0.000 0.823 39 S HN 0.476 nan 8.310 nan 0.000 0.469 40 K N 0.486 120.798 120.400 -0.147 0.000 2.619 40 K HA 0.569 4.888 4.320 -0.001 0.000 0.251 40 K C -1.199 175.389 176.600 -0.020 0.000 0.987 40 K CA -0.416 55.806 56.287 -0.108 0.000 0.844 40 K CB 1.648 34.101 32.500 -0.078 0.000 1.237 40 K HN 0.252 nan 8.250 nan 0.000 0.447 41 A N 4.754 127.526 122.820 -0.080 0.000 2.462 41 A HA 0.379 4.698 4.320 -0.001 0.000 0.243 41 A C -2.318 175.201 177.584 -0.108 0.000 1.076 41 A CA -0.960 51.004 52.037 -0.121 0.000 0.773 41 A CB -0.318 18.524 19.000 -0.263 0.000 1.010 41 A HN 0.481 nan 8.150 nan 0.000 0.493 42 P HA 0.143 nan 4.420 nan 0.000 0.268 42 P C 0.743 177.958 177.300 -0.141 0.000 1.204 42 P CA -0.211 62.827 63.100 -0.103 0.000 0.768 42 P CB 0.607 32.246 31.700 -0.102 0.000 0.842 43 R N 4.578 125.021 120.500 -0.095 0.000 2.103 43 R HA -0.214 4.126 4.340 -0.001 0.000 0.242 43 R C 1.762 178.010 176.300 -0.087 0.000 1.142 43 R CA 2.303 58.352 56.100 -0.085 0.000 0.960 43 R CB -1.075 29.191 30.300 -0.056 0.000 0.858 43 R HN 0.561 nan 8.270 nan 0.000 0.439 44 N N 0.406 119.050 118.700 -0.095 0.000 2.166 44 N HA -0.173 4.566 4.740 -0.001 0.000 0.186 44 N C 1.788 177.201 175.510 -0.162 0.000 1.019 44 N CA 1.759 54.754 53.050 -0.092 0.000 0.856 44 N CB -0.652 37.787 38.487 -0.080 0.000 0.993 44 N HN 0.357 nan 8.380 nan 0.000 0.426 45 L N -0.070 120.978 121.223 -0.292 0.000 2.093 45 L HA -0.046 4.294 4.340 -0.001 0.000 0.208 45 L C 2.281 178.909 176.870 -0.404 0.000 1.085 45 L CA 0.667 55.188 54.840 -0.531 0.000 0.755 45 L CB -0.348 41.134 42.059 -0.962 0.000 0.904 45 L HN 0.083 nan 8.230 nan 0.000 0.435 46 I N 0.251 120.689 120.570 -0.220 0.000 2.179 46 I HA -0.256 3.913 4.170 -0.001 0.000 0.242 46 I C 2.449 178.633 176.117 0.111 0.000 1.088 46 I CA 1.583 62.874 61.300 -0.014 0.000 1.357 46 I CB -0.984 37.010 38.000 -0.009 0.000 1.051 46 I HN 0.350 nan 8.210 nan 0.000 0.409 47 E N 0.111 120.359 120.200 0.080 0.000 2.153 47 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 47 E C 2.108 178.861 176.600 0.255 0.000 0.988 47 E CA 1.036 57.595 56.400 0.266 0.000 0.811 47 E CB -0.094 29.756 29.700 0.250 0.000 0.746 47 E HN 0.496 nan 8.360 nan 0.000 0.466 48 Q N 0.159 120.001 119.800 0.070 0.000 2.083 48 Q HA -0.212 4.128 4.340 -0.001 0.000 0.198 48 Q C 2.000 178.007 176.000 0.012 0.000 0.969 48 Q CA 1.568 57.377 55.803 0.009 0.000 0.838 48 Q CB -0.139 28.539 28.738 -0.101 0.000 0.900 48 Q HN 0.341 nan 8.270 nan 0.000 0.436 49 H N -1.169 117.823 119.070 -0.130 0.000 2.352 49 H HA -0.160 4.395 4.556 -0.001 0.000 0.299 49 H C 0.279 175.501 175.328 -0.176 0.000 1.097 49 H CA 2.012 57.940 56.048 -0.201 0.000 1.311 49 H CB 0.044 29.647 29.762 -0.264 0.000 1.377 49 H HN 0.400 nan 8.280 nan 0.000 0.504 50 Y N 0.708 121.173 120.300 0.276 0.000 2.708 50 Y HA 0.100 4.650 4.550 -0.001 0.000 0.287 50 Y C 1.688 177.842 175.900 0.423 0.000 1.145 50 Y CA -0.424 57.906 58.100 0.384 0.000 1.249 50 Y CB 0.292 39.011 38.460 0.432 0.000 1.152 50 Y HN 0.314 nan 8.280 nan 0.000 0.532 51 K N -0.656 119.929 120.400 0.309 0.000 2.211 51 K HA -0.224 4.096 4.320 -0.001 0.000 0.204 51 K C 1.077 177.695 176.600 0.030 0.000 1.047 51 K CA 1.795 58.160 56.287 0.130 0.000 0.935 51 K CB 0.022 32.547 32.500 0.043 0.000 0.728 51 K HN 0.122 nan 8.250 nan 0.000 0.452 52 E N 0.851 121.097 120.200 0.077 0.000 2.204 52 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 52 E C 1.154 177.631 176.600 -0.205 0.000 0.990 52 E CA 1.015 57.362 56.400 -0.089 0.000 0.821 52 E CB -0.114 29.498 29.700 -0.147 0.000 0.750 52 E HN 0.537 nan 8.360 nan 0.000 0.477 53 H N -1.377 117.730 119.070 0.062 0.000 2.549 53 H HA 0.188 4.743 4.556 -0.001 0.000 0.279 53 H C 1.693 176.822 175.328 -0.331 0.000 1.018 53 H CA 0.705 56.770 56.048 0.027 0.000 1.175 53 H CB 0.416 30.375 29.762 0.329 0.000 1.485 53 H HN 0.144 nan 8.280 nan 0.000 0.543 54 S N 0.810 116.143 115.700 -0.610 0.000 2.419 54 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 54 S C 1.333 175.485 174.600 -0.747 0.000 1.019 54 S CA 1.044 58.401 58.200 -1.405 0.000 0.982 54 S CB 0.082 62.743 63.200 -0.897 0.000 0.789 54 S HN 0.263 nan 8.310 nan 0.000 0.490 55 E N 0.901 120.866 120.200 -0.392 0.000 2.476 55 E HA 0.256 4.606 4.350 -0.001 0.000 0.196 55 E C -0.028 176.454 176.600 -0.198 0.000 1.029 55 E CA 0.022 56.280 56.400 -0.237 0.000 0.896 55 E CB 0.002 29.601 29.700 -0.168 0.000 1.012 55 E HN 0.608 nan 8.360 nan 0.000 0.475 56 Q N 0.390 120.029 119.800 -0.268 0.000 2.260 56 Q HA 0.165 4.504 4.340 -0.001 0.000 0.242 56 Q C 1.385 177.173 176.000 -0.353 0.000 0.932 56 Q CA -0.059 55.518 55.803 -0.377 0.000 0.891 56 Q CB 1.502 29.785 28.738 -0.758 0.000 1.222 56 Q HN 0.089 nan 8.270 nan 0.000 0.453 57 S N 0.713 116.262 115.700 -0.251 0.000 2.419 57 S HA -0.197 4.272 4.470 -0.001 0.000 0.233 57 S C 1.480 176.061 174.600 -0.032 0.000 1.016 57 S CA 1.569 59.721 58.200 -0.080 0.000 0.974 57 S CB -0.506 62.703 63.200 0.015 0.000 0.786 57 S HN 0.694 nan 8.310 nan 0.000 0.492 58 Y N -0.937 119.416 120.300 0.088 0.000 2.490 58 Y HA 0.446 4.995 4.550 -0.001 0.000 0.281 58 Y C 1.650 177.594 175.900 0.074 0.000 1.174 58 Y CA -1.298 56.834 58.100 0.052 0.000 1.295 58 Y CB -0.922 37.544 38.460 0.009 0.000 1.062 58 Y HN 0.200 nan 8.280 nan 0.000 0.522 59 F N 2.241 122.074 119.950 -0.196 0.000 2.069 59 F HA -0.267 4.260 4.527 -0.001 0.000 0.298 59 F C 1.815 177.625 175.800 0.018 0.000 1.113 59 F CA 2.075 60.034 58.000 -0.068 0.000 1.214 59 F CB -0.211 38.729 39.000 -0.101 0.000 0.978 59 F HN 0.055 nan 8.300 nan 0.000 0.474 60 N N 0.692 119.397 118.700 0.009 0.000 2.120 60 N HA -0.175 4.565 4.740 -0.001 0.000 0.188 60 N C 1.418 176.878 175.510 -0.083 0.000 1.024 60 N CA 1.618 54.617 53.050 -0.085 0.000 0.852 60 N CB -0.726 37.780 38.487 0.031 0.000 1.003 60 N HN 0.361 nan 8.380 nan 0.000 0.424 61 D N 0.276 120.671 120.400 -0.007 0.000 2.117 61 D HA -0.110 4.529 4.640 -0.001 0.000 0.197 61 D C 1.673 177.984 176.300 0.018 0.000 0.987 61 D CA 0.765 54.774 54.000 0.016 0.000 0.829 61 D CB -0.493 40.331 40.800 0.040 0.000 0.961 61 D HN 0.270 nan 8.370 nan 0.000 0.460 62 N N -0.007 118.690 118.700 -0.006 0.000 2.120 62 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 62 N C 1.674 177.150 175.510 -0.056 0.000 1.024 62 N CA 1.253 54.290 53.050 -0.021 0.000 0.852 62 N CB -0.216 38.204 38.487 -0.112 0.000 1.003 62 N HN 0.080 nan 8.380 nan 0.000 0.424 63 C N 0.239 119.408 119.300 -0.220 0.000 2.440 63 C HA -0.024 4.435 4.460 -0.001 0.000 0.278 63 C C 2.135 177.060 174.990 -0.108 0.000 1.295 63 C CA 0.403 59.292 59.018 -0.215 0.000 1.738 63 C CB -1.020 26.476 27.740 -0.406 0.000 1.987 63 C HN 0.519 nan 8.230 nan 0.000 0.492 64 D N 0.210 120.570 120.400 -0.067 0.000 2.104 64 D HA -0.148 4.491 4.640 -0.001 0.000 0.194 64 D C 1.747 178.061 176.300 0.023 0.000 0.994 64 D CA 1.169 55.157 54.000 -0.020 0.000 0.830 64 D CB -0.618 40.185 40.800 0.006 0.000 0.959 64 D HN 0.582 nan 8.370 nan 0.000 0.452 65 F N 0.822 120.731 119.950 -0.068 0.000 2.126 65 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 65 F C 2.124 177.897 175.800 -0.046 0.000 1.096 65 F CA 1.168 59.138 58.000 -0.051 0.000 1.255 65 F CB -0.026 38.941 39.000 -0.054 0.000 0.997 65 F HN -0.177 nan 8.300 nan 0.000 0.479 66 M N 0.705 120.101 119.600 -0.341 0.000 2.460 66 M HA -0.028 4.451 4.480 -0.001 0.000 0.263 66 M C 1.778 177.883 176.300 -0.325 0.000 1.071 66 M CA 1.099 56.139 55.300 -0.433 0.000 1.096 66 M CB -1.029 31.491 32.600 -0.135 0.000 1.408 66 M HN 0.305 nan 8.290 nan 0.000 0.463 67 V N -2.376 117.403 119.914 -0.225 0.000 3.376 67 V HA 0.180 4.300 4.120 -0.001 0.000 0.313 67 V C 1.556 177.557 176.094 -0.154 0.000 1.393 67 V CA 0.642 62.837 62.300 -0.174 0.000 1.125 67 V CB -0.869 30.884 31.823 -0.117 0.000 1.037 67 V HN 0.396 nan 8.190 nan 0.000 0.440 68 S N -0.416 115.175 115.700 -0.181 0.000 2.593 68 S HA 0.580 5.049 4.470 -0.001 0.000 0.217 68 S C 0.891 175.425 174.600 -0.109 0.000 0.966 68 S CA 0.527 58.664 58.200 -0.104 0.000 0.914 68 S CB 0.077 63.260 63.200 -0.029 0.000 0.776 68 S HN 1.303 nan 8.310 nan 0.000 0.523 69 G N 0.469 109.161 108.800 -0.180 0.000 2.488 69 G HA2 0.545 4.504 3.960 -0.001 0.000 0.301 69 G HA3 0.545 4.504 3.960 -0.001 0.000 0.301 69 G C -3.605 171.110 174.900 -0.308 0.000 1.339 69 G CA -1.154 43.836 45.100 -0.184 0.000 0.803 69 G HN 0.072 nan 8.290 nan 0.000 0.482 70 P HA 0.496 nan 4.420 nan 0.000 0.272 70 P C -0.271 176.617 177.300 -0.688 0.000 1.230 70 P CA -0.239 62.399 63.100 -0.770 0.000 0.788 70 P CB 0.820 31.774 31.700 -1.243 0.000 0.949 71 I N -2.219 118.047 120.570 -0.506 0.000 2.865 71 I HA 0.613 4.782 4.170 -0.001 0.000 0.302 71 I C -1.103 175.030 176.117 0.027 0.000 1.140 71 I CA -1.377 59.824 61.300 -0.165 0.000 1.021 71 I CB 2.249 40.075 38.000 -0.291 0.000 1.233 71 I HN 0.081 nan 8.210 nan 0.000 0.427 72 I N 3.432 124.144 120.570 0.237 0.000 2.404 72 I HA 0.356 4.525 4.170 -0.001 0.000 0.293 72 I C -0.029 176.131 176.117 0.070 0.000 0.992 72 I CA -0.484 60.972 61.300 0.260 0.000 1.149 72 I CB 2.163 40.371 38.000 0.346 0.000 1.315 72 I HN 0.749 nan 8.210 nan 0.000 0.446 73 S N 7.172 122.934 115.700 0.103 0.000 2.442 73 S HA 0.787 5.256 4.470 -0.001 0.000 0.297 73 S C -0.661 174.089 174.600 0.250 0.000 1.131 73 S CA -0.653 57.536 58.200 -0.019 0.000 1.092 73 S CB 1.092 64.171 63.200 -0.202 0.000 0.998 73 S HN 0.457 nan 8.310 nan 0.000 0.478 74 I N 2.358 123.012 120.570 0.139 0.000 2.582 74 I HA 0.409 4.578 4.170 -0.001 0.000 0.292 74 I C -0.998 175.053 176.117 -0.109 0.000 1.066 74 I CA -1.266 60.019 61.300 -0.026 0.000 1.053 74 I CB 2.360 40.187 38.000 -0.288 0.000 1.241 74 I HN 0.379 nan 8.210 nan 0.000 0.421 75 V N 6.000 125.745 119.914 -0.281 0.000 2.370 75 V HA 0.341 4.461 4.120 -0.001 0.000 0.279 75 V C -0.771 175.154 176.094 -0.282 0.000 1.029 75 V CA -0.466 61.688 62.300 -0.243 0.000 0.870 75 V CB 0.803 32.416 31.823 -0.350 0.000 0.984 75 V HN 0.436 nan 8.190 nan 0.000 0.451 76 Y N 2.788 123.064 120.300 -0.040 0.000 2.387 76 Y HA 0.558 5.107 4.550 -0.001 0.000 0.336 76 Y C 0.395 176.292 175.900 -0.005 0.000 1.067 76 Y CA -0.422 57.664 58.100 -0.023 0.000 1.114 76 Y CB 1.772 40.178 38.460 -0.089 0.000 1.208 76 Y HN 0.616 nan 8.280 nan 0.000 0.458 77 E N 1.444 121.798 120.200 0.257 0.000 2.222 77 E HA 0.732 5.081 4.350 -0.001 0.000 0.267 77 E C -0.865 175.934 176.600 0.331 0.000 0.884 77 E CA -0.694 55.827 56.400 0.202 0.000 0.764 77 E CB 1.842 31.614 29.700 0.119 0.000 1.169 77 E HN 0.866 nan 8.360 nan 0.000 0.413 78 G N 1.098 110.083 108.800 0.308 0.000 2.368 78 G HA2 0.150 4.109 3.960 -0.001 0.000 0.293 78 G HA3 0.150 4.109 3.960 -0.001 0.000 0.293 78 G C -1.063 173.985 174.900 0.247 0.000 1.467 78 G CA -0.602 44.702 45.100 0.339 0.000 0.804 78 G HN 0.379 nan 8.290 nan 0.000 0.535 79 T N 0.582 115.232 114.554 0.160 0.000 2.817 79 T HA 0.351 4.701 4.350 -0.001 0.000 0.295 79 T C 0.532 175.329 174.700 0.161 0.000 0.958 79 T CA 1.309 63.478 62.100 0.115 0.000 1.157 79 T CB -0.196 68.705 68.868 0.055 0.000 0.898 79 T HN 0.639 nan 8.240 nan 0.000 0.536 80 D N 2.720 123.191 120.400 0.119 0.000 2.751 80 D HA -0.224 4.415 4.640 -0.001 0.000 0.233 80 D C 1.173 177.549 176.300 0.127 0.000 1.149 80 D CA 0.845 54.906 54.000 0.102 0.000 0.682 80 D CB -1.185 39.665 40.800 0.083 0.000 1.068 80 D HN 0.755 nan 8.370 nan 0.000 0.429 81 A N -0.231 122.670 122.820 0.135 0.000 1.940 81 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 81 A C 2.387 179.869 177.584 -0.170 0.000 1.176 81 A CA 1.462 53.469 52.037 -0.051 0.000 0.631 81 A CB -0.282 18.671 19.000 -0.079 0.000 0.814 81 A HN 0.493 nan 8.150 nan 0.000 0.446 82 I N 0.407 120.941 120.570 -0.060 0.000 2.113 82 I HA -0.268 3.901 4.170 -0.001 0.000 0.238 82 I C 2.971 179.053 176.117 -0.058 0.000 1.070 82 I CA 1.774 63.039 61.300 -0.058 0.000 1.332 82 I CB -0.395 37.598 38.000 -0.012 0.000 1.044 82 I HN 0.513 nan 8.210 nan 0.000 0.402 83 S N 0.769 116.457 115.700 -0.020 0.000 2.383 83 S HA -0.158 4.312 4.470 -0.001 0.000 0.227 83 S C 1.953 176.546 174.600 -0.012 0.000 1.026 83 S CA 0.841 59.035 58.200 -0.010 0.000 0.981 83 S CB -0.391 62.816 63.200 0.012 0.000 0.818 83 S HN 0.362 nan 8.310 nan 0.000 0.472 84 K N 0.955 121.359 120.400 0.007 0.000 2.057 84 K HA 0.140 4.459 4.320 -0.001 0.000 0.206 84 K C 2.066 178.644 176.600 -0.037 0.000 1.050 84 K CA 1.591 57.910 56.287 0.054 0.000 0.935 84 K CB -0.385 32.270 32.500 0.259 0.000 0.715 84 K HN 0.408 nan 8.250 nan 0.000 0.439 85 I N 0.779 121.228 120.570 -0.201 0.000 2.439 85 I HA -0.202 3.967 4.170 -0.001 0.000 0.251 85 I C 2.315 178.349 176.117 -0.138 0.000 1.139 85 I CA 0.660 61.809 61.300 -0.252 0.000 1.438 85 I CB -0.102 37.637 38.000 -0.435 0.000 1.085 85 I HN 0.106 nan 8.210 nan 0.000 0.427 86 R N 0.664 121.101 120.500 -0.105 0.000 2.091 86 R HA -0.193 4.147 4.340 -0.001 0.000 0.238 86 R C 2.310 178.584 176.300 -0.043 0.000 1.136 86 R CA 1.320 57.379 56.100 -0.070 0.000 0.959 86 R CB -0.720 29.549 30.300 -0.051 0.000 0.856 86 R HN 0.249 nan 8.270 nan 0.000 0.437 87 R N 0.697 121.180 120.500 -0.029 0.000 2.081 87 R HA -0.080 4.260 4.340 -0.001 0.000 0.235 87 R C 2.135 178.427 176.300 -0.013 0.000 1.131 87 R CA 1.020 57.113 56.100 -0.012 0.000 0.960 87 R CB -0.666 29.637 30.300 0.004 0.000 0.856 87 R HN 0.057 nan 8.270 nan 0.000 0.436 88 L N 1.012 122.223 121.223 -0.020 0.000 2.083 88 L HA -0.119 4.221 4.340 -0.001 0.000 0.209 88 L C 2.402 179.255 176.870 -0.028 0.000 1.083 88 L CA 1.884 56.713 54.840 -0.019 0.000 0.752 88 L CB -0.878 41.166 42.059 -0.025 0.000 0.899 88 L HN 0.408 nan 8.230 nan 0.000 0.433 89 Q N -0.432 119.343 119.800 -0.041 0.000 2.020 89 Q HA 0.033 4.373 4.340 -0.001 0.000 0.202 89 Q C 0.799 176.787 176.000 -0.021 0.000 0.982 89 Q CA 1.111 56.893 55.803 -0.035 0.000 0.838 89 Q CB -0.035 28.673 28.738 -0.049 0.000 0.899 89 Q HN 0.500 nan 8.270 nan 0.000 0.423 90 G N 1.012 109.801 108.800 -0.019 0.000 2.699 90 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.686 90 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.686 90 G C -0.953 173.941 174.900 -0.011 0.000 1.301 90 G CA -0.234 44.859 45.100 -0.012 0.000 0.816 90 G HN 0.505 nan 8.290 nan 0.000 0.595 91 N N -0.149 118.546 118.700 -0.009 0.000 2.441 91 N HA 0.111 4.850 4.740 -0.001 0.000 0.251 91 N C 2.011 177.514 175.510 -0.012 0.000 1.242 91 N CA 0.839 53.885 53.050 -0.007 0.000 0.898 91 N CB 0.581 39.065 38.487 -0.007 0.000 1.100 91 N HN 0.635 nan 8.380 nan 0.000 0.443 92 T N 1.020 115.567 114.554 -0.011 0.000 2.720 92 T HA -0.168 4.182 4.350 -0.001 0.000 0.268 92 T C 0.950 175.624 174.700 -0.043 0.000 1.037 92 T CA 0.851 62.935 62.100 -0.026 0.000 1.144 92 T CB -0.237 68.612 68.868 -0.032 0.000 0.864 92 T HN 0.499 nan 8.240 nan 0.000 0.444 93 N N 2.182 120.861 118.700 -0.036 0.000 2.430 93 N HA 0.101 4.841 4.740 -0.001 0.000 0.265 93 N C -2.194 173.297 175.510 -0.033 0.000 1.100 93 N CA -2.065 50.961 53.050 -0.040 0.000 0.961 93 N CB 1.750 40.219 38.487 -0.029 0.000 1.075 93 N HN 0.009 nan 8.380 nan 0.000 0.478 94 P HA 0.002 nan 4.420 nan 0.000 0.234 94 P C 1.150 178.436 177.300 -0.024 0.000 1.167 94 P CA 0.730 63.812 63.100 -0.031 0.000 0.763 94 P CB 0.331 32.008 31.700 -0.037 0.000 0.835 95 L N -1.750 119.460 121.223 -0.023 0.000 2.554 95 L HA 0.116 4.456 4.340 -0.001 0.000 0.226 95 L C 2.036 178.898 176.870 -0.013 0.000 1.137 95 L CA 0.825 55.655 54.840 -0.017 0.000 0.863 95 L CB -0.433 41.616 42.059 -0.016 0.000 0.985 95 L HN -0.012 nan 8.230 nan 0.000 0.451 96 A N -1.050 121.762 122.820 -0.013 0.000 2.138 96 A HA 0.124 4.444 4.320 -0.001 0.000 0.203 96 A C 1.164 178.742 177.584 -0.009 0.000 1.286 96 A CA 0.165 52.197 52.037 -0.010 0.000 0.929 96 A CB 0.105 19.101 19.000 -0.008 0.000 0.975 96 A HN 0.287 nan 8.150 nan 0.000 0.480 97 S N 0.952 116.645 115.700 -0.012 0.000 2.537 97 S HA 0.530 5.000 4.470 -0.001 0.000 0.286 97 S C 0.303 174.897 174.600 -0.009 0.000 1.299 97 S CA -0.023 58.170 58.200 -0.010 0.000 1.067 97 S CB 0.791 63.983 63.200 -0.013 0.000 0.864 97 S HN 1.105 nan 8.310 nan 0.000 0.494 98 A N 4.492 127.308 122.820 -0.007 0.000 2.363 98 A HA 0.621 4.941 4.320 -0.001 0.000 0.270 98 A C -2.330 175.250 177.584 -0.006 0.000 1.121 98 A CA -1.967 50.067 52.037 -0.006 0.000 0.800 98 A CB -0.434 18.563 19.000 -0.004 0.000 1.052 98 A HN 0.682 nan 8.150 nan 0.000 0.493 99 P HA 0.237 nan 4.420 nan 0.000 0.265 99 P C 1.129 178.427 177.300 -0.004 0.000 1.187 99 P CA 1.917 65.014 63.100 -0.005 0.000 0.766 99 P CB 0.680 32.377 31.700 -0.005 0.000 0.820 100 G N 1.092 109.889 108.800 -0.004 0.000 2.279 100 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.223 100 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.223 100 G C 0.389 175.286 174.900 -0.004 0.000 1.015 100 G CA 0.253 45.351 45.100 -0.004 0.000 0.621 100 G HN 0.829 nan 8.290 nan 0.000 0.506 101 T N -0.585 113.966 114.554 -0.005 0.000 2.874 101 T HA 0.701 5.050 4.350 -0.001 0.000 0.281 101 T C 1.759 176.454 174.700 -0.008 0.000 0.994 101 T CA -0.038 62.057 62.100 -0.007 0.000 1.015 101 T CB 1.553 70.416 68.868 -0.008 0.000 1.028 101 T HN 0.265 nan 8.240 nan 0.000 0.523 102 I N 0.576 121.141 120.570 -0.010 0.000 2.127 102 I HA -0.169 4.000 4.170 -0.001 0.000 0.241 102 I C 3.109 179.223 176.117 -0.005 0.000 1.075 102 I CA 1.484 62.779 61.300 -0.008 0.000 1.334 102 I CB -0.335 37.660 38.000 -0.010 0.000 1.040 102 I HN 0.669 nan 8.210 nan 0.000 0.405 103 R N 0.474 120.971 120.500 -0.006 0.000 2.092 103 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 103 R C 2.427 178.721 176.300 -0.009 0.000 1.119 103 R CA 1.253 57.349 56.100 -0.006 0.000 0.970 103 R CB -0.685 29.610 30.300 -0.008 0.000 0.864 103 R HN 0.463 nan 8.270 nan 0.000 0.440 104 G N 0.999 109.793 108.800 -0.009 0.000 2.422 104 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.218 104 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.218 104 G C 0.828 175.723 174.900 -0.008 0.000 1.146 104 G CA 0.995 46.090 45.100 -0.009 0.000 0.769 104 G HN 0.215 nan 8.290 nan 0.000 0.547 105 D N -0.309 120.087 120.400 -0.007 0.000 2.240 105 D HA 0.109 4.748 4.640 -0.001 0.000 0.206 105 D C 2.370 178.666 176.300 -0.006 0.000 0.963 105 D CA 0.475 54.471 54.000 -0.006 0.000 0.863 105 D CB 0.310 41.107 40.800 -0.005 0.000 0.973 105 D HN 0.361 nan 8.370 nan 0.000 0.501 106 L N -0.629 120.590 121.223 -0.005 0.000 2.803 106 L HA 0.381 4.720 4.340 -0.001 0.000 0.246 106 L C 0.748 177.616 176.870 -0.004 0.000 1.100 106 L CA -0.129 54.709 54.840 -0.003 0.000 0.919 106 L CB 0.515 42.574 42.059 -0.001 0.000 1.285 106 L HN -0.188 nan 8.230 nan 0.000 0.522 107 A N 0.221 123.036 122.820 -0.008 0.000 2.303 107 A HA 0.530 4.850 4.320 -0.001 0.000 0.317 107 A C 0.002 177.571 177.584 -0.024 0.000 1.149 107 A CA -0.133 51.895 52.037 -0.014 0.000 0.822 107 A CB 0.695 19.687 19.000 -0.014 0.000 1.131 107 A HN 0.149 nan 8.150 nan 0.000 0.493 108 N N 0.025 118.704 118.700 -0.035 0.000 2.387 108 N HA 0.211 4.951 4.740 -0.001 0.000 0.259 108 N C -1.516 173.961 175.510 -0.056 0.000 1.369 108 N CA -0.016 53.011 53.050 -0.038 0.000 0.867 108 N CB 0.443 38.912 38.487 -0.030 0.000 1.341 108 N HN 0.778 nan 8.380 nan 0.000 0.495 109 D N -1.056 119.299 120.400 -0.075 0.000 2.717 109 D HA 0.217 4.857 4.640 -0.001 0.000 0.223 109 D C 0.376 176.605 176.300 -0.120 0.000 1.240 109 D CA -0.581 53.357 54.000 -0.104 0.000 0.801 109 D CB 1.269 41.984 40.800 -0.141 0.000 1.556 109 D HN -0.040 nan 8.370 nan 0.000 0.462 110 I N 1.911 122.403 120.570 -0.130 0.000 2.546 110 I HA 0.130 4.300 4.170 -0.001 0.000 0.255 110 I C 1.426 177.426 176.117 -0.195 0.000 1.163 110 I CA 1.459 62.672 61.300 -0.145 0.000 1.457 110 I CB 0.137 38.050 38.000 -0.146 0.000 1.092 110 I HN 0.521 nan 8.210 nan 0.000 0.434 111 G N -0.300 108.355 108.800 -0.241 0.000 2.570 111 G HA2 0.011 3.970 3.960 -0.001 0.000 0.209 111 G HA3 0.011 3.970 3.960 -0.001 0.000 0.209 111 G C 0.448 175.094 174.900 -0.423 0.000 1.168 111 G CA -0.259 44.653 45.100 -0.314 0.000 0.831 111 G HN 0.374 nan 8.290 nan 0.000 0.564 112 E N 1.874 121.750 120.200 -0.539 0.000 1.814 112 E HA 0.125 4.474 4.350 -0.001 0.000 0.264 112 E C -0.271 176.222 176.600 -0.179 0.000 1.179 112 E CA -0.185 55.862 56.400 -0.588 0.000 0.972 112 E CB 0.152 29.518 29.700 -0.556 0.000 1.077 112 E HN 0.569 nan 8.360 nan 0.000 0.417 113 N N 3.421 122.096 118.700 -0.042 0.000 2.299 113 N HA 0.105 4.845 4.740 -0.001 0.000 0.246 113 N C 0.591 176.143 175.510 0.071 0.000 1.254 113 N CA -0.327 52.726 53.050 0.006 0.000 0.879 113 N CB 0.163 38.639 38.487 -0.018 0.000 1.214 113 N HN 0.447 nan 8.380 nan 0.000 0.510 114 L N -1.744 119.558 121.223 0.132 0.000 4.081 114 L HA -0.271 4.069 4.340 -0.001 0.000 0.374 114 L C -0.023 176.919 176.870 0.120 0.000 0.713 114 L CA 1.756 56.671 54.840 0.124 0.000 2.809 114 L CB -1.032 41.066 42.059 0.065 0.000 0.820 114 L HN 0.482 nan 8.230 nan 0.000 0.697 115 I N -1.269 119.370 120.570 0.115 0.000 2.692 115 I HA 0.439 4.608 4.170 -0.001 0.000 0.293 115 I C -0.618 175.587 176.117 0.146 0.000 1.200 115 I CA -0.672 60.692 61.300 0.107 0.000 1.036 115 I CB 1.936 39.970 38.000 0.057 0.000 1.258 115 I HN 0.157 nan 8.210 nan 0.000 0.421 116 H N 6.401 125.518 119.070 0.077 0.000 2.472 116 H HA 0.878 5.434 4.556 -0.001 0.000 0.338 116 H C -1.247 174.131 175.328 0.083 0.000 1.133 116 H CA -0.129 55.988 56.048 0.115 0.000 1.216 116 H CB 1.835 31.681 29.762 0.141 0.000 1.497 116 H HN 0.754 nan 8.280 nan 0.000 0.500 117 A N 3.128 125.512 122.820 -0.726 0.000 2.455 117 A HA 0.462 4.782 4.320 -0.001 0.000 0.300 117 A C -0.644 176.623 177.584 -0.529 0.000 1.040 117 A CA -0.786 50.995 52.037 -0.426 0.000 0.697 117 A CB 1.252 20.135 19.000 -0.195 0.000 1.265 117 A HN 0.767 nan 8.150 nan 0.000 0.407 118 S N 1.172 116.794 115.700 -0.130 0.000 2.558 118 S HA 0.131 4.601 4.470 -0.001 0.000 0.291 118 S C 0.721 175.305 174.600 -0.028 0.000 1.306 118 S CA 0.742 58.959 58.200 0.027 0.000 1.056 118 S CB 0.480 63.743 63.200 0.105 0.000 0.836 118 S HN 0.820 nan 8.310 nan 0.000 0.504 119 D N -0.356 120.054 120.400 0.016 0.000 2.349 119 D HA 0.103 4.743 4.640 -0.001 0.000 0.214 119 D C 0.418 176.730 176.300 0.020 0.000 1.063 119 D CA 0.006 54.013 54.000 0.011 0.000 0.847 119 D CB 0.013 40.835 40.800 0.037 0.000 0.933 119 D HN 0.434 nan 8.370 nan 0.000 0.513 120 S N -1.723 113.994 115.700 0.028 0.000 2.615 120 S HA 0.258 4.728 4.470 -0.001 0.000 0.268 120 S C 0.391 175.011 174.600 0.033 0.000 1.146 120 S CA -0.844 57.373 58.200 0.027 0.000 0.818 120 S CB 1.219 64.436 63.200 0.028 0.000 1.111 120 S HN -0.128 nan 8.310 nan 0.000 0.465 121 E N 0.681 120.898 120.200 0.030 0.000 2.058 121 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 121 E C 0.796 177.418 176.600 0.037 0.000 0.997 121 E CA 1.792 58.212 56.400 0.033 0.000 0.801 121 E CB -0.222 29.495 29.700 0.028 0.000 0.746 121 E HN 0.622 nan 8.360 nan 0.000 0.450 122 D N 0.323 120.742 120.400 0.032 0.000 2.097 122 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 122 D C 2.270 178.593 176.300 0.039 0.000 0.989 122 D CA 1.731 55.749 54.000 0.031 0.000 0.827 122 D CB -0.386 40.428 40.800 0.023 0.000 0.966 122 D HN 0.164 nan 8.370 nan 0.000 0.456 123 S N 0.696 116.422 115.700 0.043 0.000 2.406 123 S HA 0.011 4.481 4.470 -0.001 0.000 0.228 123 S C 2.175 176.823 174.600 0.081 0.000 1.020 123 S CA 0.978 59.209 58.200 0.052 0.000 0.965 123 S CB -0.232 63.003 63.200 0.057 0.000 0.798 123 S HN 0.245 nan 8.310 nan 0.000 0.488 124 A N 1.853 124.723 122.820 0.083 0.000 1.883 124 A HA 0.025 4.345 4.320 -0.001 0.000 0.217 124 A C 2.423 180.072 177.584 0.109 0.000 1.186 124 A CA 1.793 53.893 52.037 0.105 0.000 0.624 124 A CB -1.242 17.805 19.000 0.078 0.000 0.822 124 A HN 0.440 nan 8.150 nan 0.000 0.444 125 V N 0.651 120.613 119.914 0.080 0.000 2.295 125 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 125 V C 2.226 178.371 176.094 0.084 0.000 1.049 125 V CA 2.349 64.695 62.300 0.076 0.000 1.024 125 V CB -0.882 30.973 31.823 0.053 0.000 0.648 125 V HN 0.501 nan 8.190 nan 0.000 0.447 126 D N -0.045 120.396 120.400 0.068 0.000 2.104 126 D HA -0.173 4.467 4.640 -0.001 0.000 0.194 126 D C 2.254 178.605 176.300 0.085 0.000 0.994 126 D CA 1.503 55.535 54.000 0.053 0.000 0.830 126 D CB -0.186 40.629 40.800 0.025 0.000 0.959 126 D HN 0.567 nan 8.370 nan 0.000 0.452 127 E N -0.061 120.222 120.200 0.137 0.000 2.107 127 E HA -0.041 4.308 4.350 -0.001 0.000 0.191 127 E C 2.339 179.177 176.600 0.397 0.000 0.982 127 E CA 0.243 56.801 56.400 0.264 0.000 0.809 127 E CB 0.050 29.936 29.700 0.310 0.000 0.756 127 E HN 0.294 nan 8.360 nan 0.000 0.459 128 I N 1.309 122.069 120.570 0.317 0.000 2.286 128 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 128 I C 2.628 178.949 176.117 0.341 0.000 1.115 128 I CA 1.223 62.751 61.300 0.380 0.000 1.392 128 I CB -0.323 37.813 38.000 0.227 0.000 1.065 128 I HN 0.134 nan 8.210 nan 0.000 0.418 129 S N 0.968 116.785 115.700 0.196 0.000 2.423 129 S HA -0.105 4.365 4.470 -0.001 0.000 0.231 129 S C 1.952 176.590 174.600 0.063 0.000 1.014 129 S CA 0.805 59.080 58.200 0.126 0.000 0.965 129 S CB -0.643 62.598 63.200 0.069 0.000 0.785 129 S HN 0.417 nan 8.310 nan 0.000 0.495 130 I N -0.633 119.939 120.570 0.002 0.000 2.233 130 I HA -0.048 4.121 4.170 -0.001 0.000 0.243 130 I C 2.173 178.073 176.117 -0.361 0.000 1.093 130 I CA 1.311 62.461 61.300 -0.251 0.000 1.380 130 I CB -0.249 37.486 38.000 -0.442 0.000 1.067 130 I HN 0.354 nan 8.210 nan 0.000 0.413 131 W N -0.611 120.688 121.300 -0.001 0.000 2.737 131 W HA 0.094 4.754 4.660 -0.001 0.000 0.262 131 W C 0.467 176.762 176.519 -0.373 0.000 1.282 131 W CA -0.083 57.159 57.345 -0.172 0.000 1.386 131 W CB 0.187 29.522 29.460 -0.209 0.000 1.099 131 W HN -0.120 nan 8.180 nan 0.000 0.621 132 F N 1.155 121.282 119.950 0.296 0.000 2.564 132 F HA 0.326 4.853 4.527 -0.001 0.000 0.329 132 F C -1.868 174.003 175.800 0.118 0.000 1.458 132 F CA -2.265 55.857 58.000 0.203 0.000 1.117 132 F CB -0.570 38.537 39.000 0.177 0.000 1.383 132 F HN -0.367 nan 8.300 nan 0.000 0.571 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.167 63.100 0.111 0.000 0.800 133 P CB 0.000 31.731 31.700 0.051 0.000 0.726