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 3dho_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.102 0.000 1.140 1 M CA 0.000 55.343 55.300 0.072 0.000 0.988 1 M CB 0.000 32.647 32.600 0.077 0.000 1.302 2 G N 1.431 110.293 108.800 0.103 0.000 2.796 2 G HA2 -0.034 3.926 3.960 0.000 0.000 0.571 2 G HA3 -0.034 3.926 3.960 0.000 0.000 0.571 2 G C -2.517 172.505 174.900 0.205 0.000 1.370 2 G CA -0.493 44.698 45.100 0.151 0.000 0.856 2 G HN 0.430 nan 8.290 nan 0.000 0.538 3 P HA 0.286 nan 4.420 nan 0.000 0.276 3 P C -0.358 177.139 177.300 0.328 0.000 1.261 3 P CA -0.741 62.530 63.100 0.284 0.000 0.800 3 P CB 0.617 32.515 31.700 0.329 0.000 1.066 4 N N 1.846 120.685 118.700 0.231 0.000 2.452 4 N HA 0.038 4.778 4.740 0.000 0.000 0.266 4 N C -1.401 174.174 175.510 0.107 0.000 1.175 4 N CA -1.639 51.499 53.050 0.146 0.000 0.945 4 N CB 0.507 39.054 38.487 0.100 0.000 1.063 4 N HN 0.214 nan 8.380 nan 0.000 0.472 5 P HA -0.070 nan 4.420 nan 0.000 0.230 5 P C 0.959 178.079 177.300 -0.300 0.000 1.158 5 P CA 0.828 63.498 63.100 -0.718 0.000 0.769 5 P CB 0.277 31.188 31.700 -1.315 0.000 0.807 6 M N -0.879 118.658 119.600 -0.105 0.000 2.556 6 M HA 0.086 4.566 4.480 0.000 0.000 0.245 6 M C 0.971 177.297 176.300 0.042 0.000 1.128 6 M CA 0.164 55.441 55.300 -0.038 0.000 1.069 6 M CB -0.772 31.808 32.600 -0.033 0.000 1.469 6 M HN -0.081 nan 8.290 nan 0.000 0.494 7 K N 1.287 121.762 120.400 0.125 0.000 2.316 7 K HA 0.152 4.472 4.320 0.000 0.000 0.289 7 K C 1.042 177.688 176.600 0.076 0.000 1.070 7 K CA -0.110 56.242 56.287 0.109 0.000 0.928 7 K CB 1.031 33.602 32.500 0.118 0.000 1.039 7 K HN 0.052 nan 8.250 nan 0.000 0.480 8 M N 3.487 123.061 119.600 -0.044 0.000 2.080 8 M HA -0.175 4.305 4.480 0.000 0.000 0.260 8 M C -0.314 175.660 176.300 -0.543 0.000 1.068 8 M CA 1.856 56.989 55.300 -0.278 0.000 1.109 8 M CB 0.153 32.540 32.600 -0.355 0.000 1.342 8 M HN 0.573 nan 8.290 nan 0.000 0.405 9 Y N -0.578 119.696 120.300 -0.043 0.000 2.842 9 Y HA 0.285 4.836 4.550 0.000 0.000 0.334 9 Y C -1.759 174.047 175.900 -0.157 0.000 1.019 9 Y CA -2.061 55.976 58.100 -0.105 0.000 1.258 9 Y CB 0.162 38.591 38.460 -0.051 0.000 1.106 9 Y HN 0.188 nan 8.280 nan 0.000 0.545 10 P HA -0.028 nan 4.420 nan 0.000 0.231 10 P C 0.094 177.317 177.300 -0.128 0.000 1.168 10 P CA 0.974 63.937 63.100 -0.230 0.000 0.779 10 P CB 0.829 32.147 31.700 -0.637 0.000 0.844 11 I N 1.332 121.830 120.570 -0.119 0.000 2.312 11 I HA 0.162 4.332 4.170 0.000 0.000 0.290 11 I C 0.646 176.743 176.117 -0.033 0.000 1.008 11 I CA -0.934 60.321 61.300 -0.076 0.000 1.226 11 I CB 0.724 38.665 38.000 -0.098 0.000 1.371 11 I HN -0.280 nan 8.210 nan 0.000 0.468 12 E N 4.804 124.992 120.200 -0.021 0.000 2.465 12 E HA 0.061 4.411 4.350 0.000 0.000 0.260 12 E C 1.164 177.749 176.600 -0.025 0.000 0.980 12 E CA 0.986 57.378 56.400 -0.014 0.000 0.927 12 E CB 0.679 30.375 29.700 -0.007 0.000 0.934 12 E HN 0.933 nan 8.360 nan 0.000 0.459 13 G N 3.617 112.399 108.800 -0.031 0.000 2.225 13 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 13 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 13 G C 0.418 175.284 174.900 -0.056 0.000 0.988 13 G CA 0.265 45.340 45.100 -0.041 0.000 0.625 13 G HN 0.516 nan 8.290 nan 0.000 0.527 14 N N 0.411 119.078 118.700 -0.054 0.000 2.444 14 N HA 0.450 5.190 4.740 0.000 0.000 0.262 14 N C 0.315 175.773 175.510 -0.085 0.000 0.974 14 N CA -0.474 52.542 53.050 -0.057 0.000 0.933 14 N CB 0.816 39.279 38.487 -0.040 0.000 1.137 14 N HN 0.040 nan 8.380 nan 0.000 0.498 15 K N 1.887 122.187 120.400 -0.167 0.000 2.593 15 K HA 0.274 4.594 4.320 0.000 0.000 0.208 15 K C 0.256 176.771 176.600 -0.142 0.000 1.051 15 K CA -0.154 55.885 56.287 -0.413 0.000 1.111 15 K CB 0.456 32.626 32.500 -0.550 0.000 0.849 15 K HN 0.354 nan 8.250 nan 0.000 0.479 16 S N -0.371 115.346 115.700 0.029 0.000 2.748 16 S HA 0.101 4.572 4.470 0.000 0.000 0.241 16 S C 0.678 175.352 174.600 0.122 0.000 1.064 16 S CA -0.234 58.014 58.200 0.080 0.000 0.892 16 S CB 0.541 63.744 63.200 0.005 0.000 0.810 16 S HN 0.005 nan 8.310 nan 0.000 0.555 17 V N 3.434 123.394 119.914 0.077 0.000 2.493 17 V HA 0.147 4.267 4.120 0.000 0.000 0.292 17 V C -0.273 175.863 176.094 0.070 0.000 1.016 17 V CA 0.665 62.998 62.300 0.055 0.000 1.097 17 V CB 0.148 31.934 31.823 -0.062 0.000 0.947 17 V HN 0.405 nan 8.190 nan 0.000 0.479 18 Q N 4.082 123.924 119.800 0.069 0.000 2.323 18 Q HA 0.485 4.826 4.340 0.000 0.000 0.271 18 Q C -1.009 175.014 176.000 0.037 0.000 1.048 18 Q CA -0.471 55.302 55.803 -0.050 0.000 0.792 18 Q CB 2.640 31.417 28.738 0.065 0.000 1.280 18 Q HN 0.669 nan 8.270 nan 0.000 0.441 19 F N 3.195 123.114 119.950 -0.051 0.000 2.467 19 F HA 0.077 4.604 4.527 0.000 0.000 0.362 19 F C 1.728 177.487 175.800 -0.069 0.000 1.090 19 F CA -0.503 57.471 58.000 -0.043 0.000 1.202 19 F CB 0.650 39.590 39.000 -0.099 0.000 1.113 19 F HN 0.640 nan 8.300 nan 0.000 0.541 20 I N 0.579 121.241 120.570 0.154 0.000 2.439 20 I HA -0.152 4.018 4.170 0.000 0.000 0.251 20 I C 2.238 178.380 176.117 0.042 0.000 1.139 20 I CA 1.011 62.350 61.300 0.066 0.000 1.438 20 I CB -0.360 37.617 38.000 -0.037 0.000 1.085 20 I HN 0.605 nan 8.210 nan 0.000 0.427 21 K N 2.096 122.488 120.400 -0.014 0.000 1.991 21 K HA -0.108 4.213 4.320 0.000 0.000 0.212 21 K C -0.290 176.295 176.600 -0.026 0.000 1.049 21 K CA 2.177 58.434 56.287 -0.049 0.000 0.932 21 K CB -1.069 31.353 32.500 -0.131 0.000 0.717 21 K HN 0.303 nan 8.250 nan 0.000 0.441 22 P HA -0.151 nan 4.420 nan 0.000 0.218 22 P C 1.481 178.772 177.300 -0.013 0.000 1.149 22 P CA 1.062 64.152 63.100 -0.017 0.000 0.817 22 P CB -0.111 31.582 31.700 -0.012 0.000 0.785 23 I N -0.431 120.134 120.570 -0.007 0.000 2.286 23 I HA -0.144 4.026 4.170 0.000 0.000 0.248 23 I C 2.086 178.220 176.117 0.029 0.000 1.115 23 I CA 1.448 62.751 61.300 0.006 0.000 1.392 23 I CB -0.856 37.170 38.000 0.042 0.000 1.065 23 I HN -0.010 nan 8.210 nan 0.000 0.418 24 L N -0.227 121.018 121.223 0.036 0.000 2.700 24 L HA 0.097 4.437 4.340 0.000 0.000 0.234 24 L C 1.943 178.820 176.870 0.012 0.000 1.156 24 L CA -0.038 54.821 54.840 0.032 0.000 0.946 24 L CB -0.199 41.894 42.059 0.057 0.000 1.216 24 L HN 0.162 nan 8.230 nan 0.000 0.493 25 E N 0.991 121.193 120.200 0.004 0.000 2.118 25 E HA -0.204 4.146 4.350 0.000 0.000 0.195 25 E C 1.764 178.362 176.600 -0.004 0.000 0.992 25 E CA 1.099 57.497 56.400 -0.004 0.000 0.804 25 E CB 0.326 30.021 29.700 -0.007 0.000 0.741 25 E HN 0.237 nan 8.360 nan 0.000 0.458 26 K N -0.056 120.343 120.400 -0.002 0.000 2.439 26 K HA 0.009 4.329 4.320 0.000 0.000 0.197 26 K C 0.311 176.904 176.600 -0.012 0.000 1.041 26 K CA 0.348 56.632 56.287 -0.006 0.000 0.970 26 K CB 0.028 32.526 32.500 -0.004 0.000 0.773 26 K HN 0.247 nan 8.250 nan 0.000 0.479 27 L N 1.882 123.098 121.223 -0.010 0.000 2.305 27 L HA 0.188 4.528 4.340 0.000 0.000 0.281 27 L C 0.679 177.534 176.870 -0.025 0.000 1.085 27 L CA -0.379 54.450 54.840 -0.019 0.000 0.813 27 L CB 0.939 42.995 42.059 -0.004 0.000 1.157 27 L HN 0.061 nan 8.230 nan 0.000 0.436 28 E N 2.956 123.122 120.200 -0.057 0.000 2.390 28 E HA 0.024 4.374 4.350 0.000 0.000 0.261 28 E C 0.084 176.634 176.600 -0.083 0.000 1.076 28 E CA 0.035 56.396 56.400 -0.065 0.000 0.905 28 E CB 0.352 30.003 29.700 -0.082 0.000 0.984 28 E HN 0.660 nan 8.360 nan 0.000 0.427 29 N N 0.427 119.110 118.700 -0.029 0.000 2.741 29 N HA -0.190 4.550 4.740 0.000 0.000 0.250 29 N C -1.418 174.184 175.510 0.153 0.000 1.115 29 N CA 0.161 53.234 53.050 0.037 0.000 0.724 29 N CB -0.538 37.950 38.487 0.001 0.000 1.090 29 N HN 0.052 nan 8.380 nan 0.000 0.558 30 V N 0.734 120.705 119.914 0.094 0.000 2.483 30 V HA 0.343 4.463 4.120 0.000 0.000 0.297 30 V C -0.051 176.063 176.094 0.035 0.000 1.027 30 V CA -0.519 61.834 62.300 0.089 0.000 0.855 30 V CB 1.862 33.740 31.823 0.091 0.000 0.995 30 V HN 0.137 nan 8.190 nan 0.000 0.424 31 E N 4.019 124.230 120.200 0.018 0.000 2.191 31 E HA 0.706 5.056 4.350 0.000 0.000 0.263 31 E C -1.870 174.719 176.600 -0.018 0.000 0.881 31 E CA -0.406 55.992 56.400 -0.004 0.000 0.757 31 E CB 2.086 31.783 29.700 -0.006 0.000 1.147 31 E HN 0.469 nan 8.360 nan 0.000 0.414 32 V N 3.421 123.317 119.914 -0.031 0.000 2.638 32 V HA 0.549 4.670 4.120 0.000 0.000 0.306 32 V C 0.540 176.581 176.094 -0.088 0.000 1.052 32 V CA -0.629 61.641 62.300 -0.050 0.000 0.885 32 V CB 1.895 33.702 31.823 -0.028 0.000 0.999 32 V HN 0.800 nan 8.190 nan 0.000 0.424 33 G N 2.405 111.137 108.800 -0.114 0.000 2.539 33 G HA2 0.489 4.450 3.960 0.000 0.000 0.258 33 G HA3 0.489 4.450 3.960 0.000 0.000 0.258 33 G C -0.314 174.440 174.900 -0.243 0.000 1.202 33 G CA -0.298 44.711 45.100 -0.151 0.000 0.851 33 G HN 0.716 nan 8.290 nan 0.000 0.556 34 E N -0.594 119.417 120.200 -0.315 0.000 2.418 34 E HA 0.225 4.576 4.350 0.000 0.000 0.261 34 E C -0.169 176.002 176.600 -0.714 0.000 1.070 34 E CA 0.524 56.573 56.400 -0.585 0.000 0.931 34 E CB 0.172 29.507 29.700 -0.609 0.000 0.954 34 E HN 0.587 nan 8.360 nan 0.000 0.439 35 Y N -1.462 118.315 120.300 -0.872 0.000 4.155 35 Y HA -0.350 4.200 4.550 0.000 0.000 0.345 35 Y C 0.738 176.446 175.900 -0.320 0.000 1.140 35 Y CA 0.927 58.472 58.100 -0.923 0.000 2.047 35 Y CB -1.565 36.320 38.460 -0.959 0.000 0.946 35 Y HN 0.327 nan 8.280 nan 0.000 0.456 36 S N 1.287 116.899 115.700 -0.145 0.000 2.552 36 S HA 0.294 4.764 4.470 0.000 0.000 0.289 36 S C -0.392 174.344 174.600 0.226 0.000 1.304 36 S CA 0.291 58.514 58.200 0.038 0.000 1.063 36 S CB 0.076 63.224 63.200 -0.086 0.000 0.848 36 S HN 0.347 nan 8.310 nan 0.000 0.499 37 Y N 1.062 121.436 120.300 0.124 0.000 2.576 37 Y HA 0.728 5.278 4.550 0.000 0.000 0.346 37 Y C -1.258 174.659 175.900 0.027 0.000 1.018 37 Y CA -1.711 56.479 58.100 0.150 0.000 1.050 37 Y CB 0.874 39.455 38.460 0.202 0.000 1.280 37 Y HN 0.520 nan 8.280 nan 0.000 0.474 38 Y N 2.268 122.476 120.300 -0.154 0.000 2.335 38 Y HA 0.398 4.948 4.550 0.000 0.000 0.338 38 Y C -0.931 174.993 175.900 0.040 0.000 0.977 38 Y CA -1.700 56.236 58.100 -0.273 0.000 1.114 38 Y CB 1.480 39.733 38.460 -0.346 0.000 1.182 38 Y HN 0.828 nan 8.280 nan 0.000 0.463 39 D N 4.280 124.411 120.400 -0.448 0.000 2.522 39 D HA 0.088 4.728 4.640 0.000 0.000 0.218 39 D C -0.300 175.607 176.300 -0.654 0.000 1.149 39 D CA 0.283 54.118 54.000 -0.275 0.000 0.981 39 D CB 0.218 40.998 40.800 -0.034 0.000 1.041 39 D HN 0.481 nan 8.370 nan 0.000 0.518 40 S N 2.366 117.675 115.700 -0.651 0.000 2.552 40 S HA -0.027 4.443 4.470 0.000 0.000 0.289 40 S C 1.542 176.024 174.600 -0.196 0.000 1.304 40 S CA -0.142 57.751 58.200 -0.511 0.000 1.063 40 S CB 0.536 63.701 63.200 -0.059 0.000 0.848 40 S HN 0.500 nan 8.310 nan 0.000 0.499 41 K N 3.520 123.874 120.400 -0.078 0.000 2.186 41 K HA 0.145 4.465 4.320 0.000 0.000 0.202 41 K C 0.476 177.085 176.600 0.015 0.000 1.052 41 K CA 0.646 56.927 56.287 -0.009 0.000 0.965 41 K CB -0.013 32.509 32.500 0.036 0.000 0.746 41 K HN 0.447 nan 8.250 nan 0.000 0.457 42 N N -0.611 118.113 118.700 0.040 0.000 2.142 42 N HA 0.105 4.845 4.740 0.000 0.000 0.233 42 N C 0.196 175.733 175.510 0.046 0.000 1.335 42 N CA 0.679 53.752 53.050 0.039 0.000 0.837 42 N CB 1.797 40.312 38.487 0.046 0.000 1.238 42 N HN 0.445 nan 8.380 nan 0.000 0.501 43 G N 1.551 110.388 108.800 0.062 0.000 2.195 43 G HA2 -0.291 3.670 3.960 0.000 0.000 0.246 43 G HA3 -0.291 3.670 3.960 0.000 0.000 0.246 43 G C 0.073 175.057 174.900 0.140 0.000 0.984 43 G CA 0.372 45.520 45.100 0.079 0.000 0.633 43 G HN 0.445 nan 8.290 nan 0.000 0.525 44 E N 1.953 122.248 120.200 0.159 0.000 2.437 44 E HA 0.327 4.678 4.350 0.000 0.000 0.263 44 E C 0.453 177.228 176.600 0.291 0.000 1.030 44 E CA 0.807 57.319 56.400 0.188 0.000 0.934 44 E CB 0.207 30.009 29.700 0.171 0.000 0.943 44 E HN 0.768 nan 8.360 nan 0.000 0.444 45 T N 0.225 114.913 114.554 0.224 0.000 2.922 45 T HA 0.266 4.616 4.350 0.000 0.000 0.285 45 T C 0.636 175.431 174.700 0.158 0.000 1.005 45 T CA -0.824 61.424 62.100 0.245 0.000 1.061 45 T CB 0.594 69.567 68.868 0.175 0.000 1.007 45 T HN 0.437 nan 8.240 nan 0.000 0.502 46 F N 2.044 121.967 119.950 -0.044 0.000 2.333 46 F HA -0.063 4.464 4.527 0.000 0.000 0.300 46 F C 2.121 177.778 175.800 -0.238 0.000 1.083 46 F CA 1.488 59.274 58.000 -0.358 0.000 1.395 46 F CB -0.374 38.377 39.000 -0.414 0.000 1.056 46 F HN 0.803 nan 8.300 nan 0.000 0.529 47 D N -0.232 120.065 120.400 -0.172 0.000 2.182 47 D HA -0.227 4.413 4.640 0.000 0.000 0.201 47 D C 1.441 177.579 176.300 -0.271 0.000 0.986 47 D CA 1.031 54.902 54.000 -0.216 0.000 0.847 47 D CB -0.559 40.193 40.800 -0.080 0.000 0.942 47 D HN 0.242 nan 8.370 nan 0.000 0.467 48 K N -0.019 120.248 120.400 -0.222 0.000 2.439 48 K HA -0.004 4.316 4.320 0.000 0.000 0.197 48 K C 1.862 178.288 176.600 -0.290 0.000 1.041 48 K CA 0.440 56.611 56.287 -0.193 0.000 0.970 48 K CB 0.008 32.452 32.500 -0.093 0.000 0.773 48 K HN 0.296 nan 8.250 nan 0.000 0.479 49 Q N 0.027 119.528 119.800 -0.497 0.000 2.392 49 Q HA 0.197 4.537 4.340 0.000 0.000 0.203 49 Q C 0.570 176.210 176.000 -0.600 0.000 0.917 49 Q CA 0.196 55.650 55.803 -0.581 0.000 0.939 49 Q CB 0.461 28.685 28.738 -0.857 0.000 1.063 49 Q HN 0.306 nan 8.270 nan 0.000 0.516 50 I N 2.124 122.345 120.570 -0.581 0.000 2.297 50 I HA 0.203 4.373 4.170 0.000 0.000 0.291 50 I C -0.365 175.544 176.117 -0.347 0.000 1.033 50 I CA -0.285 60.753 61.300 -0.436 0.000 1.253 50 I CB 0.637 38.417 38.000 -0.366 0.000 1.396 50 I HN -0.161 nan 8.210 nan 0.000 0.476 51 L N 6.794 127.796 121.223 -0.369 0.000 2.334 51 L HA 0.424 4.764 4.340 0.000 0.000 0.276 51 L C -0.410 176.165 176.870 -0.491 0.000 1.014 51 L CA -0.933 53.565 54.840 -0.569 0.000 0.815 51 L CB 0.864 42.467 42.059 -0.759 0.000 1.268 51 L HN 0.578 nan 8.230 nan 0.000 0.428 52 Y N 0.248 120.376 120.300 -0.286 0.000 3.389 52 Y HA -0.294 4.257 4.550 0.000 0.000 0.213 52 Y C 0.437 175.854 175.900 -0.805 0.000 1.272 52 Y CA 0.253 57.955 58.100 -0.663 0.000 1.444 52 Y CB -2.077 36.151 38.460 -0.386 0.000 1.445 52 Y HN 0.600 nan 8.280 nan 0.000 0.583 53 H N 0.659 119.376 119.070 -0.588 0.000 2.685 53 H HA 0.382 4.938 4.556 0.000 0.000 0.286 53 H C -0.895 174.299 175.328 -0.223 0.000 1.102 53 H CA -0.884 54.953 56.048 -0.352 0.000 1.254 53 H CB 0.400 30.047 29.762 -0.191 0.000 1.397 53 H HN 0.134 nan 8.280 nan 0.000 0.473 54 Y N 5.467 125.802 120.300 0.058 0.000 2.328 54 Y HA 0.223 4.773 4.550 0.000 0.000 0.336 54 Y C -1.730 174.117 175.900 -0.089 0.000 0.960 54 Y CA -3.230 54.849 58.100 -0.036 0.000 1.134 54 Y CB 1.240 39.706 38.460 0.011 0.000 1.166 54 Y HN 0.624 nan 8.280 nan 0.000 0.464 55 P HA -0.241 nan 4.420 nan 0.000 0.216 55 P C 1.878 179.185 177.300 0.011 0.000 1.154 55 P CA 1.557 64.632 63.100 -0.041 0.000 0.865 55 P CB 0.367 32.042 31.700 -0.041 0.000 0.789 56 I N -1.335 119.258 120.570 0.039 0.000 2.423 56 I HA -0.213 3.957 4.170 0.000 0.000 0.254 56 I C 1.711 177.857 176.117 0.048 0.000 1.151 56 I CA 1.302 62.622 61.300 0.033 0.000 1.421 56 I CB -0.157 37.853 38.000 0.018 0.000 1.079 56 I HN -0.125 nan 8.210 nan 0.000 0.431 57 L N -0.151 121.121 121.223 0.082 0.000 2.492 57 L HA -0.028 4.312 4.340 0.000 0.000 0.223 57 L C 1.281 178.188 176.870 0.061 0.000 1.132 57 L CA 0.571 55.457 54.840 0.077 0.000 0.850 57 L CB -0.637 41.487 42.059 0.108 0.000 0.966 57 L HN 0.405 nan 8.230 nan 0.000 0.454 58 N N 0.878 119.610 118.700 0.054 0.000 2.713 58 N HA -0.162 4.578 4.740 0.000 0.000 0.251 58 N C -0.478 175.072 175.510 0.066 0.000 1.117 58 N CA 0.608 53.684 53.050 0.044 0.000 0.770 58 N CB -0.463 38.041 38.487 0.028 0.000 1.137 58 N HN 0.526 nan 8.380 nan 0.000 0.566 59 D N 0.640 121.101 120.400 0.101 0.000 2.341 59 D HA 0.201 4.842 4.640 0.000 0.000 0.245 59 D C 0.095 176.507 176.300 0.188 0.000 1.106 59 D CA 0.418 54.478 54.000 0.101 0.000 0.905 59 D CB 0.852 41.688 40.800 0.061 0.000 1.202 59 D HN -0.010 nan 8.370 nan 0.000 0.426 60 K N 0.989 121.445 120.400 0.093 0.000 2.203 60 K HA 0.490 4.811 4.320 0.000 0.000 0.251 60 K C -0.642 175.947 176.600 -0.020 0.000 0.944 60 K CA -1.147 55.198 56.287 0.097 0.000 0.829 60 K CB 2.039 34.569 32.500 0.050 0.000 1.125 60 K HN 0.421 nan 8.250 nan 0.000 0.430 61 L N 1.703 122.907 121.223 -0.032 0.000 2.296 61 L HA 0.415 4.755 4.340 0.000 0.000 0.286 61 L C -1.063 175.789 176.870 -0.030 0.000 1.023 61 L CA -0.005 54.778 54.840 -0.096 0.000 0.812 61 L CB 0.859 42.808 42.059 -0.183 0.000 1.223 61 L HN 0.474 nan 8.230 nan 0.000 0.421 62 K N 6.573 126.948 120.400 -0.041 0.000 2.443 62 K HA 0.663 4.984 4.320 0.000 0.000 0.252 62 K C -1.384 175.185 176.600 -0.051 0.000 0.933 62 K CA -0.436 55.829 56.287 -0.036 0.000 0.792 62 K CB 2.283 34.762 32.500 -0.034 0.000 1.185 62 K HN 0.518 nan 8.250 nan 0.000 0.425 63 I N 1.667 122.205 120.570 -0.053 0.000 2.498 63 I HA 0.333 4.503 4.170 0.000 0.000 0.290 63 I C 0.701 176.756 176.117 -0.103 0.000 1.032 63 I CA -0.802 60.453 61.300 -0.075 0.000 1.073 63 I CB 2.105 40.073 38.000 -0.052 0.000 1.251 63 I HN 0.757 nan 8.210 nan 0.000 0.426 64 G N 4.839 113.551 108.800 -0.147 0.000 2.489 64 G HA2 0.335 4.296 3.960 0.000 0.000 0.271 64 G HA3 0.335 4.296 3.960 0.000 0.000 0.271 64 G C -0.315 174.478 174.900 -0.178 0.000 1.427 64 G CA -0.496 44.491 45.100 -0.189 0.000 1.057 64 G HN 0.545 nan 8.290 nan 0.000 0.532 65 K N -1.507 118.777 120.400 -0.193 0.000 2.095 65 K HA 0.449 4.769 4.320 0.000 0.000 0.252 65 K C -0.581 175.990 176.600 -0.050 0.000 0.977 65 K CA -0.615 55.567 56.287 -0.175 0.000 0.900 65 K CB 0.971 33.423 32.500 -0.080 0.000 1.060 65 K HN 0.273 nan 8.250 nan 0.000 0.449 66 F N -1.132 118.861 119.950 0.072 0.000 3.093 66 F HA -0.284 4.243 4.527 0.000 0.000 0.287 66 F C 0.013 175.873 175.800 0.099 0.000 0.882 66 F CA -0.152 57.944 58.000 0.160 0.000 1.063 66 F CB -2.318 36.827 39.000 0.242 0.000 1.097 66 F HN 0.374 nan 8.300 nan 0.000 0.604 67 C N 0.409 119.776 119.300 0.112 0.000 2.459 67 C HA 0.602 5.062 4.460 0.000 0.000 0.374 67 C C 1.015 176.014 174.990 0.016 0.000 1.241 67 C CA -0.409 58.635 59.018 0.043 0.000 2.352 67 C CB 1.326 29.026 27.740 -0.067 0.000 2.490 67 C HN 0.428 nan 8.230 nan 0.000 0.583 68 S N 2.936 118.620 115.700 -0.028 0.000 2.566 68 S HA 0.505 4.975 4.470 0.000 0.000 0.324 68 S C -0.586 173.897 174.600 -0.194 0.000 1.081 68 S CA -0.315 57.702 58.200 -0.306 0.000 1.105 68 S CB 0.201 63.381 63.200 -0.034 0.000 0.981 68 S HN 0.460 nan 8.310 nan 0.000 0.464 69 I N 3.266 123.560 120.570 -0.460 0.000 2.330 69 I HA 0.373 4.543 4.170 0.000 0.000 0.289 69 I C 1.079 177.156 176.117 -0.067 0.000 1.001 69 I CA -0.359 60.832 61.300 -0.182 0.000 1.193 69 I CB 0.565 38.381 38.000 -0.307 0.000 1.345 69 I HN 0.651 nan 8.210 nan 0.000 0.461 70 G N 7.986 116.834 108.800 0.080 0.000 2.651 70 G HA2 0.417 4.377 3.960 0.000 0.000 0.260 70 G HA3 0.417 4.377 3.960 0.000 0.000 0.260 70 G C -2.548 172.418 174.900 0.111 0.000 1.216 70 G CA -0.879 44.280 45.100 0.097 0.000 0.913 70 G HN 0.393 nan 8.290 nan 0.000 0.535 71 P HA 0.122 nan 4.420 nan 0.000 0.265 71 P C 0.879 178.301 177.300 0.203 0.000 1.193 71 P CA 1.294 64.405 63.100 0.019 0.000 0.765 71 P CB 0.988 32.680 31.700 -0.014 0.000 0.823 72 G N 1.557 110.574 108.800 0.361 0.000 2.205 72 G HA2 -0.249 3.711 3.960 0.000 0.000 0.261 72 G HA3 -0.249 3.711 3.960 0.000 0.000 0.261 72 G C 0.132 175.154 174.900 0.204 0.000 0.980 72 G CA -0.003 45.244 45.100 0.244 0.000 0.632 72 G HN 0.543 nan 8.290 nan 0.000 0.533 73 V N 2.493 122.574 119.914 0.278 0.000 2.644 73 V HA 0.394 4.514 4.120 0.000 0.000 0.305 73 V C 1.180 177.345 176.094 0.118 0.000 1.053 73 V CA 1.250 63.667 62.300 0.195 0.000 1.186 73 V CB 0.668 32.635 31.823 0.241 0.000 0.895 73 V HN 0.894 nan 8.190 nan 0.000 0.490 74 T N 3.767 118.337 114.554 0.026 0.000 2.856 74 T HA 0.768 5.118 4.350 0.000 0.000 0.283 74 T C -0.708 173.946 174.700 -0.077 0.000 1.008 74 T CA -0.711 61.344 62.100 -0.075 0.000 0.997 74 T CB 1.685 70.504 68.868 -0.082 0.000 0.992 74 T HN 0.328 nan 8.240 nan 0.000 0.454 75 I N 3.225 123.701 120.570 -0.157 0.000 2.382 75 I HA 0.338 4.508 4.170 0.000 0.000 0.286 75 I C -0.598 175.427 176.117 -0.153 0.000 1.002 75 I CA -1.167 60.053 61.300 -0.133 0.000 1.135 75 I CB 1.484 39.398 38.000 -0.143 0.000 1.288 75 I HN 0.492 nan 8.210 nan 0.000 0.448 76 I N 7.020 127.536 120.570 -0.090 0.000 2.297 76 I HA 0.309 4.479 4.170 0.000 0.000 0.291 76 I C 0.393 176.474 176.117 -0.060 0.000 1.033 76 I CA -0.343 60.940 61.300 -0.028 0.000 1.253 76 I CB 0.820 38.845 38.000 0.041 0.000 1.396 76 I HN 0.492 nan 8.210 nan 0.000 0.476 77 M N 4.702 124.250 119.600 -0.088 0.000 2.082 77 M HA 0.284 4.764 4.480 0.000 0.000 0.218 77 M C 1.305 177.573 176.300 -0.053 0.000 1.175 77 M CA -0.219 54.999 55.300 -0.136 0.000 0.985 77 M CB 0.066 32.497 32.600 -0.281 0.000 1.250 77 M HN 0.358 nan 8.290 nan 0.000 0.547 78 N N 0.234 118.903 118.700 -0.051 0.000 2.461 78 N HA 0.022 4.763 4.740 0.000 0.000 0.188 78 N C 1.280 176.770 175.510 -0.033 0.000 1.134 78 N CA 0.361 53.394 53.050 -0.029 0.000 0.878 78 N CB 0.114 38.599 38.487 -0.003 0.000 0.972 78 N HN 0.779 nan 8.380 nan 0.000 0.456 79 G N 0.378 109.124 108.800 -0.091 0.000 2.598 79 G HA2 -0.035 3.926 3.960 0.000 0.000 0.215 79 G HA3 -0.035 3.926 3.960 0.000 0.000 0.215 79 G C 1.234 176.119 174.900 -0.025 0.000 1.131 79 G CA 0.494 45.559 45.100 -0.059 0.000 0.785 79 G HN 0.299 nan 8.290 nan 0.000 0.539 80 A N 0.174 122.822 122.820 -0.285 0.000 2.387 80 A HA 0.311 4.632 4.320 0.000 0.000 0.234 80 A C 0.593 178.100 177.584 -0.128 0.000 1.253 80 A CA -0.476 51.292 52.037 -0.449 0.000 0.894 80 A CB -0.026 18.286 19.000 -1.147 0.000 0.963 80 A HN 0.221 nan 8.150 nan 0.000 0.508 81 N N 1.605 120.270 118.700 -0.058 0.000 2.492 81 N HA 0.094 4.835 4.740 0.000 0.000 0.262 81 N C -0.400 175.155 175.510 0.076 0.000 1.202 81 N CA 0.577 53.641 53.050 0.022 0.000 0.926 81 N CB 0.104 38.595 38.487 0.007 0.000 1.078 81 N HN 0.456 nan 8.380 nan 0.000 0.454 82 H N 0.769 119.802 119.070 -0.061 0.000 2.472 82 H HA 0.216 4.772 4.556 0.000 0.000 0.335 82 H C 0.361 175.677 175.328 -0.020 0.000 1.136 82 H CA -0.748 55.273 56.048 -0.045 0.000 1.264 82 H CB 1.830 31.564 29.762 -0.047 0.000 1.486 82 H HN 0.327 nan 8.280 nan 0.000 0.517 83 R N 2.539 123.083 120.500 0.074 0.000 2.570 83 R HA 0.004 4.344 4.340 0.000 0.000 0.277 83 R C 0.673 177.021 176.300 0.080 0.000 1.039 83 R CA 0.319 56.455 56.100 0.059 0.000 1.065 83 R CB 0.349 30.676 30.300 0.045 0.000 0.964 83 R HN 0.740 nan 8.270 nan 0.000 0.428 84 M N 2.102 121.735 119.600 0.055 0.000 2.621 84 M HA 0.155 4.635 4.480 0.000 0.000 0.421 84 M C -0.124 176.196 176.300 0.033 0.000 1.180 84 M CA -0.402 54.927 55.300 0.047 0.000 0.875 84 M CB 0.797 33.420 32.600 0.038 0.000 1.572 84 M HN 0.497 nan 8.290 nan 0.000 0.541 85 D N 1.097 121.515 120.400 0.030 0.000 2.347 85 D HA 0.134 4.774 4.640 0.000 0.000 0.215 85 D C 0.892 177.205 176.300 0.022 0.000 0.976 85 D CA 1.207 55.220 54.000 0.021 0.000 0.884 85 D CB 0.381 41.191 40.800 0.016 0.000 0.915 85 D HN 0.499 nan 8.370 nan 0.000 0.526 86 G N 0.151 108.971 108.800 0.034 0.000 3.198 86 G HA2 0.257 4.217 3.960 0.000 0.000 0.166 86 G HA3 0.257 4.217 3.960 0.000 0.000 0.166 86 G C -1.024 173.912 174.900 0.059 0.000 1.134 86 G CA -0.129 44.993 45.100 0.036 0.000 0.941 86 G HN 0.172 nan 8.290 nan 0.000 0.639 87 S N 0.232 115.985 115.700 0.089 0.000 2.549 87 S HA 0.309 4.779 4.470 0.000 0.000 0.286 87 S C 1.697 176.384 174.600 0.146 0.000 1.314 87 S CA 0.769 59.045 58.200 0.127 0.000 1.062 87 S CB 0.747 64.070 63.200 0.206 0.000 0.865 87 S HN 1.008 nan 8.310 nan 0.000 0.498 88 T N 2.850 117.483 114.554 0.133 0.000 3.148 88 T HA 0.058 4.408 4.350 0.000 0.000 0.253 88 T C 0.433 175.279 174.700 0.244 0.000 1.134 88 T CA 0.028 62.232 62.100 0.174 0.000 1.051 88 T CB -0.499 68.428 68.868 0.097 0.000 0.959 88 T HN 0.653 nan 8.240 nan 0.000 0.525 89 Y N 4.404 124.707 120.300 0.006 0.000 2.496 89 Y HA 0.306 4.856 4.550 0.000 0.000 0.334 89 Y C -2.149 173.642 175.900 -0.182 0.000 1.080 89 Y CA -2.681 55.323 58.100 -0.161 0.000 1.355 89 Y CB 1.049 39.193 38.460 -0.527 0.000 1.193 89 Y HN 0.046 nan 8.280 nan 0.000 0.523 90 P HA 0.058 nan 4.420 nan 0.000 0.219 90 P C 0.158 177.330 177.300 -0.212 0.000 1.832 90 P CA 0.149 63.042 63.100 -0.345 0.000 1.014 90 P CB -0.559 30.877 31.700 -0.441 0.000 1.939 91 F N 2.018 121.982 119.950 0.023 0.000 2.115 91 F HA -0.314 4.214 4.527 0.000 0.000 0.300 91 F C 2.478 178.569 175.800 0.483 0.000 1.092 91 F CA 2.025 60.198 58.000 0.288 0.000 1.245 91 F CB -1.261 37.599 39.000 -0.235 0.000 0.995 91 F HN 0.235 nan 8.300 nan 0.000 0.481 92 N N 1.445 120.393 118.700 0.413 0.000 2.137 92 N HA -0.238 4.502 4.740 0.000 0.000 0.190 92 N C 1.807 177.384 175.510 0.113 0.000 1.017 92 N CA 1.598 54.808 53.050 0.267 0.000 0.859 92 N CB -1.056 37.511 38.487 0.132 0.000 1.002 92 N HN 0.369 nan 8.380 nan 0.000 0.428 93 L N 0.024 121.184 121.223 -0.104 0.000 2.129 93 L HA -0.049 4.291 4.340 0.000 0.000 0.212 93 L C 1.650 178.264 176.870 -0.426 0.000 1.087 93 L CA 1.520 56.113 54.840 -0.412 0.000 0.757 93 L CB -0.631 40.949 42.059 -0.799 0.000 0.896 93 L HN 0.068 nan 8.230 nan 0.000 0.434 94 F N -0.593 119.451 119.950 0.155 0.000 2.743 94 F HA 0.348 4.876 4.527 0.000 0.000 0.297 94 F C 1.885 177.720 175.800 0.058 0.000 1.131 94 F CA 0.395 58.464 58.000 0.114 0.000 1.426 94 F CB -0.773 38.329 39.000 0.171 0.000 1.116 94 F HN 0.253 nan 8.300 nan 0.000 0.583 95 G N 0.938 109.871 108.800 0.221 0.000 2.566 95 G HA2 -0.385 3.575 3.960 0.000 0.000 0.280 95 G HA3 -0.385 3.575 3.960 0.000 0.000 0.280 95 G C 0.484 175.433 174.900 0.081 0.000 1.225 95 G CA 0.121 45.300 45.100 0.131 0.000 0.966 95 G HN 0.361 nan 8.290 nan 0.000 0.560 96 N N 0.468 119.174 118.700 0.011 0.000 2.725 96 N HA -0.203 4.537 4.740 0.000 0.000 0.249 96 N C 1.584 177.063 175.510 -0.052 0.000 1.103 96 N CA 2.703 55.718 53.050 -0.059 0.000 0.707 96 N CB -1.336 37.060 38.487 -0.151 0.000 1.043 96 N HN 2.518 nan 8.380 nan 0.000 0.553 97 G N -1.457 107.371 108.800 0.046 0.000 2.313 97 G HA2 -0.294 3.666 3.960 0.000 0.000 0.215 97 G HA3 -0.294 3.666 3.960 0.000 0.000 0.215 97 G C 0.546 175.612 174.900 0.276 0.000 1.023 97 G CA 0.322 45.491 45.100 0.115 0.000 0.626 97 G HN 0.270 nan 8.290 nan 0.000 0.503 98 W N 2.824 124.206 121.300 0.137 0.000 2.699 98 W HA 0.212 4.872 4.660 0.000 0.000 0.249 98 W C 2.393 179.000 176.519 0.146 0.000 1.280 98 W CA 1.030 58.526 57.345 0.252 0.000 1.345 98 W CB -0.195 29.511 29.460 0.410 0.000 1.128 98 W HN 0.669 nan 8.180 nan 0.000 0.642 99 E N 1.825 122.184 120.200 0.265 0.000 2.333 99 E HA -0.246 4.104 4.350 0.000 0.000 0.198 99 E C 1.495 178.107 176.600 0.019 0.000 1.007 99 E CA 1.624 58.100 56.400 0.127 0.000 0.845 99 E CB -0.746 28.996 29.700 0.071 0.000 0.766 99 E HN 0.466 nan 8.360 nan 0.000 0.507 100 K N 0.409 120.752 120.400 -0.094 0.000 2.442 100 K HA -0.111 4.209 4.320 0.000 0.000 0.198 100 K C 1.006 177.431 176.600 -0.292 0.000 1.042 100 K CA 1.129 57.283 56.287 -0.222 0.000 0.958 100 K CB -0.293 32.029 32.500 -0.296 0.000 0.766 100 K HN 0.185 nan 8.250 nan 0.000 0.474 101 H N 0.581 119.680 119.070 0.048 0.000 2.519 101 H HA 0.209 4.765 4.556 0.000 0.000 0.289 101 H C 0.200 175.547 175.328 0.031 0.000 1.040 101 H CA -0.227 55.825 56.048 0.008 0.000 1.165 101 H CB -0.178 29.550 29.762 -0.057 0.000 1.462 101 H HN 0.183 nan 8.280 nan 0.000 0.555 102 M N 3.284 122.937 119.600 0.090 0.000 2.286 102 M HA -0.015 4.466 4.480 0.000 0.000 0.365 102 M C -1.884 174.441 176.300 0.043 0.000 1.443 102 M CA -0.725 54.606 55.300 0.051 0.000 0.951 102 M CB 0.356 32.965 32.600 0.015 0.000 1.961 102 M HN 0.007 nan 8.290 nan 0.000 0.468 103 P HA 0.145 nan 4.420 nan 0.000 0.271 103 P C -1.062 176.246 177.300 0.014 0.000 1.218 103 P CA 0.048 63.163 63.100 0.025 0.000 0.780 103 P CB 0.542 32.251 31.700 0.015 0.000 0.901 104 K N 1.380 121.789 120.400 0.014 0.000 2.138 104 K HA 0.216 4.537 4.320 0.000 0.000 0.251 104 K C 1.671 178.276 176.600 0.009 0.000 1.015 104 K CA -0.691 55.602 56.287 0.009 0.000 0.917 104 K CB 0.352 32.857 32.500 0.008 0.000 1.021 104 K HN 0.309 nan 8.250 nan 0.000 0.485 105 L N 1.230 122.458 121.223 0.008 0.000 2.043 105 L HA -0.260 4.080 4.340 0.000 0.000 0.212 105 L C 1.685 178.563 176.870 0.013 0.000 1.075 105 L CA 1.456 56.303 54.840 0.012 0.000 0.752 105 L CB -0.447 41.619 42.059 0.011 0.000 0.891 105 L HN 0.777 nan 8.230 nan 0.000 0.432 106 D N -1.411 118.995 120.400 0.011 0.000 2.349 106 D HA -0.137 4.503 4.640 0.000 0.000 0.224 106 D C 1.633 177.940 176.300 0.011 0.000 1.029 106 D CA 0.457 54.463 54.000 0.011 0.000 0.879 106 D CB -0.074 40.731 40.800 0.009 0.000 0.906 106 D HN 0.423 nan 8.370 nan 0.000 0.528 107 Q N -0.312 119.496 119.800 0.013 0.000 2.384 107 Q HA 0.257 4.597 4.340 0.000 0.000 0.207 107 Q C 0.401 176.411 176.000 0.017 0.000 0.904 107 Q CA -0.008 55.804 55.803 0.015 0.000 0.933 107 Q CB 0.951 29.699 28.738 0.017 0.000 1.077 107 Q HN 0.295 nan 8.270 nan 0.000 0.522 108 L N 2.772 124.005 121.223 0.015 0.000 2.292 108 L HA 0.320 4.660 4.340 0.000 0.000 0.284 108 L C -2.163 174.717 176.870 0.016 0.000 1.065 108 L CA -2.160 52.690 54.840 0.016 0.000 0.806 108 L CB 0.691 42.759 42.059 0.015 0.000 1.175 108 L HN -0.108 nan 8.230 nan 0.000 0.431 109 P HA 0.156 nan 4.420 nan 0.000 0.268 109 P C -0.805 176.502 177.300 0.011 0.000 1.204 109 P CA 0.049 63.157 63.100 0.013 0.000 0.768 109 P CB 0.640 32.348 31.700 0.014 0.000 0.842 110 I N 3.872 124.447 120.570 0.009 0.000 2.410 110 I HA 0.163 4.333 4.170 0.000 0.000 0.286 110 I C 1.246 177.363 176.117 0.001 0.000 1.009 110 I CA -0.510 60.794 61.300 0.007 0.000 1.111 110 I CB 1.906 39.913 38.000 0.013 0.000 1.262 110 I HN 0.362 nan 8.210 nan 0.000 0.443 111 K N 3.873 124.270 120.400 -0.006 0.000 2.365 111 K HA 0.159 4.479 4.320 0.000 0.000 0.199 111 K C 0.866 177.459 176.600 -0.013 0.000 1.045 111 K CA 0.404 56.684 56.287 -0.011 0.000 0.962 111 K CB 0.363 32.853 32.500 -0.017 0.000 0.759 111 K HN 0.926 nan 8.250 nan 0.000 0.469 112 G N 0.979 109.773 108.800 -0.011 0.000 2.353 112 G HA2 -0.133 3.828 3.960 0.000 0.000 0.615 112 G HA3 -0.133 3.828 3.960 0.000 0.000 0.615 112 G C -1.667 173.221 174.900 -0.020 0.000 1.280 112 G CA -0.960 44.133 45.100 -0.012 0.000 1.000 112 G HN 0.031 nan 8.290 nan 0.000 0.516 113 D N 0.081 120.470 120.400 -0.020 0.000 2.344 113 D HA 0.572 5.212 4.640 0.000 0.000 0.244 113 D C 0.420 176.691 176.300 -0.049 0.000 1.134 113 D CA 0.468 54.450 54.000 -0.031 0.000 0.930 113 D CB 1.076 41.865 40.800 -0.019 0.000 1.175 113 D HN 0.379 nan 8.370 nan 0.000 0.437 114 T N 1.249 115.760 114.554 -0.072 0.000 2.758 114 T HA 0.543 4.894 4.350 0.000 0.000 0.285 114 T C 0.170 174.829 174.700 -0.068 0.000 0.981 114 T CA -0.430 61.624 62.100 -0.077 0.000 0.965 114 T CB 0.336 69.140 68.868 -0.108 0.000 0.927 114 T HN 0.138 nan 8.240 nan 0.000 0.448 115 I N 4.594 125.129 120.570 -0.060 0.000 2.468 115 I HA 0.434 4.604 4.170 0.000 0.000 0.284 115 I C -0.557 175.516 176.117 -0.073 0.000 1.038 115 I CA -0.632 60.632 61.300 -0.060 0.000 1.083 115 I CB 1.465 39.435 38.000 -0.049 0.000 1.223 115 I HN 0.454 nan 8.210 nan 0.000 0.443 116 I N 5.016 125.537 120.570 -0.082 0.000 2.359 116 I HA 0.431 4.601 4.170 0.000 0.000 0.294 116 I C 1.117 177.150 176.117 -0.140 0.000 0.987 116 I CA -0.270 60.969 61.300 -0.102 0.000 1.225 116 I CB 1.686 39.635 38.000 -0.087 0.000 1.366 116 I HN 0.610 nan 8.210 nan 0.000 0.466 117 G N 5.507 114.198 108.800 -0.182 0.000 2.486 117 G HA2 0.142 4.102 3.960 0.000 0.000 0.272 117 G HA3 0.142 4.102 3.960 0.000 0.000 0.272 117 G C -0.084 174.586 174.900 -0.383 0.000 1.426 117 G CA -0.575 44.362 45.100 -0.272 0.000 1.058 117 G HN 0.639 nan 8.290 nan 0.000 0.531 118 N N 0.077 118.376 118.700 -0.668 0.000 2.509 118 N HA 0.227 4.967 4.740 0.000 0.000 0.287 118 N C -0.414 174.607 175.510 -0.815 0.000 1.121 118 N CA -0.184 52.327 53.050 -0.898 0.000 0.977 118 N CB 1.534 38.906 38.487 -1.860 0.000 1.167 118 N HN 0.539 nan 8.380 nan 0.000 0.476 119 D N -0.030 120.122 120.400 -0.414 0.000 2.800 119 D HA -0.159 4.481 4.640 0.000 0.000 0.232 119 D C -1.270 174.974 176.300 -0.093 0.000 1.137 119 D CA 0.523 54.453 54.000 -0.116 0.000 0.718 119 D CB -0.904 39.864 40.800 -0.053 0.000 1.084 119 D HN 0.154 nan 8.370 nan 0.000 0.432 120 V N 1.026 120.880 119.914 -0.100 0.000 2.427 120 V HA 0.467 4.587 4.120 0.000 0.000 0.286 120 V C 0.206 176.365 176.094 0.108 0.000 1.034 120 V CA -0.691 61.578 62.300 -0.051 0.000 0.893 120 V CB 1.421 33.174 31.823 -0.117 0.000 0.982 120 V HN 0.318 nan 8.190 nan 0.000 0.452 121 W N 7.260 128.520 121.300 -0.067 0.000 2.376 121 W HA 0.698 5.358 4.660 0.000 0.000 0.312 121 W C -0.951 175.534 176.519 -0.058 0.000 1.060 121 W CA -1.726 55.591 57.345 -0.046 0.000 1.221 121 W CB 0.882 30.343 29.460 0.000 0.000 1.281 121 W HN 0.390 nan 8.180 nan 0.000 0.456 122 I N 7.043 127.621 120.570 0.014 0.000 2.362 122 I HA 0.403 4.573 4.170 0.000 0.000 0.289 122 I C 1.119 177.105 176.117 -0.218 0.000 0.994 122 I CA -0.891 60.307 61.300 -0.169 0.000 1.158 122 I CB 1.094 39.056 38.000 -0.062 0.000 1.315 122 I HN 0.587 nan 8.210 nan 0.000 0.451 123 G N 4.525 113.084 108.800 -0.401 0.000 2.634 123 G HA2 0.144 4.105 3.960 0.000 0.000 0.255 123 G HA3 0.144 4.105 3.960 0.000 0.000 0.255 123 G C -0.194 174.665 174.900 -0.067 0.000 1.205 123 G CA -0.559 44.361 45.100 -0.301 0.000 0.884 123 G HN 0.678 nan 8.290 nan 0.000 0.549 124 K N 0.143 120.547 120.400 0.007 0.000 2.550 124 K HA -0.059 4.261 4.320 0.000 0.000 0.280 124 K C -0.035 176.580 176.600 0.025 0.000 0.987 124 K CA 0.774 57.087 56.287 0.043 0.000 1.048 124 K CB 0.109 32.638 32.500 0.047 0.000 0.879 124 K HN 0.518 nan 8.250 nan 0.000 0.491 125 D N 0.658 121.093 120.400 0.057 0.000 3.059 125 D HA -0.171 4.470 4.640 0.000 0.000 0.220 125 D C -0.399 175.913 176.300 0.020 0.000 1.169 125 D CA 0.796 54.823 54.000 0.045 0.000 0.902 125 D CB -1.250 39.568 40.800 0.031 0.000 1.116 125 D HN 0.243 nan 8.370 nan 0.000 0.417 126 V N 0.572 120.491 119.914 0.008 0.000 2.740 126 V HA 0.123 4.243 4.120 0.000 0.000 0.303 126 V C 0.999 177.093 176.094 -0.001 0.000 1.054 126 V CA -0.126 62.165 62.300 -0.016 0.000 1.106 126 V CB 1.729 33.526 31.823 -0.043 0.000 0.957 126 V HN -0.039 nan 8.190 nan 0.000 0.486 127 V N 5.936 125.842 119.914 -0.013 0.000 2.384 127 V HA 0.407 4.527 4.120 0.000 0.000 0.287 127 V C -0.090 175.990 176.094 -0.023 0.000 1.020 127 V CA -0.586 61.706 62.300 -0.013 0.000 0.850 127 V CB 1.569 33.387 31.823 -0.010 0.000 0.987 127 V HN 0.546 nan 8.190 nan 0.000 0.436 128 I N 5.907 126.461 120.570 -0.026 0.000 2.307 128 I HA 0.370 4.540 4.170 0.000 0.000 0.289 128 I C 0.262 176.356 176.117 -0.038 0.000 1.021 128 I CA -0.362 60.917 61.300 -0.035 0.000 1.224 128 I CB 1.271 39.248 38.000 -0.038 0.000 1.376 128 I HN 0.454 nan 8.210 nan 0.000 0.470 129 M N 7.760 127.339 119.600 -0.035 0.000 2.227 129 M HA 0.370 4.850 4.480 0.000 0.000 0.316 129 M C -2.128 174.148 176.300 -0.040 0.000 1.144 129 M CA -2.354 52.928 55.300 -0.030 0.000 1.121 129 M CB -0.239 32.345 32.600 -0.026 0.000 1.440 129 M HN 0.128 nan 8.290 nan 0.000 0.473 130 P HA 0.156 nan 4.420 nan 0.000 0.267 130 P C 0.639 177.914 177.300 -0.043 0.000 1.200 130 P CA 0.843 63.915 63.100 -0.047 0.000 0.772 130 P CB 0.355 32.033 31.700 -0.037 0.000 0.855 131 G N 0.735 109.506 108.800 -0.048 0.000 2.159 131 G HA2 -0.195 3.766 3.960 0.000 0.000 0.256 131 G HA3 -0.195 3.766 3.960 0.000 0.000 0.256 131 G C 0.128 175.005 174.900 -0.037 0.000 0.977 131 G CA 0.146 45.224 45.100 -0.038 0.000 0.652 131 G HN 0.679 nan 8.290 nan 0.000 0.531 132 V N -2.390 117.498 119.914 -0.044 0.000 2.686 132 V HA 0.844 4.964 4.120 0.000 0.000 0.295 132 V C -0.046 176.021 176.094 -0.045 0.000 1.057 132 V CA -1.314 60.961 62.300 -0.042 0.000 1.012 132 V CB 1.795 33.591 31.823 -0.044 0.000 1.006 132 V HN 0.154 nan 8.190 nan 0.000 0.477 133 K N 4.998 125.373 120.400 -0.042 0.000 2.323 133 K HA 0.650 4.971 4.320 0.000 0.000 0.259 133 K C -0.948 175.621 176.600 -0.052 0.000 0.947 133 K CA -0.375 55.885 56.287 -0.045 0.000 0.819 133 K CB 2.153 34.632 32.500 -0.035 0.000 1.109 133 K HN 0.785 nan 8.250 nan 0.000 0.429 134 I N 1.521 122.051 120.570 -0.067 0.000 2.389 134 I HA 0.278 4.448 4.170 0.000 0.000 0.288 134 I C 0.852 176.909 176.117 -0.101 0.000 0.999 134 I CA -0.908 60.344 61.300 -0.079 0.000 1.129 134 I CB 2.012 39.959 38.000 -0.087 0.000 1.288 134 I HN 0.577 nan 8.210 nan 0.000 0.444 135 G N 4.131 112.876 108.800 -0.092 0.000 2.569 135 G HA2 0.126 4.086 3.960 0.000 0.000 0.249 135 G HA3 0.126 4.086 3.960 0.000 0.000 0.249 135 G C -0.254 174.525 174.900 -0.202 0.000 1.216 135 G CA -0.484 44.555 45.100 -0.102 0.000 0.845 135 G HN 0.582 nan 8.290 nan 0.000 0.568 136 D N -0.174 120.077 120.400 -0.249 0.000 2.571 136 D HA 0.242 4.882 4.640 0.000 0.000 0.231 136 D C 1.484 177.364 176.300 -0.699 0.000 1.133 136 D CA 1.810 55.519 54.000 -0.485 0.000 0.862 136 D CB 0.808 41.355 40.800 -0.423 0.000 1.179 136 D HN 0.889 nan 8.370 nan 0.000 0.474 137 G N 0.822 109.160 108.800 -0.770 0.000 2.184 137 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 137 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 137 G C 0.569 175.180 174.900 -0.481 0.000 0.975 137 G CA 0.495 45.026 45.100 -0.947 0.000 0.642 137 G HN 0.889 nan 8.290 nan 0.000 0.536 138 A N -0.489 122.144 122.820 -0.312 0.000 2.406 138 A HA 0.681 5.001 4.320 0.000 0.000 0.243 138 A C 0.345 177.887 177.584 -0.069 0.000 1.082 138 A CA 0.518 52.468 52.037 -0.145 0.000 0.786 138 A CB 0.359 19.285 19.000 -0.124 0.000 1.029 138 A HN 0.916 nan 8.150 nan 0.000 0.495 139 I N 1.085 121.618 120.570 -0.062 0.000 2.499 139 I HA 0.312 4.483 4.170 0.000 0.000 0.288 139 I C -1.009 174.992 176.117 -0.193 0.000 1.048 139 I CA -0.621 60.628 61.300 -0.086 0.000 1.062 139 I CB 2.158 40.148 38.000 -0.017 0.000 1.238 139 I HN 0.280 nan 8.210 nan 0.000 0.426 140 V N 5.629 125.375 119.914 -0.281 0.000 2.370 140 V HA 0.507 4.627 4.120 0.000 0.000 0.283 140 V C 0.651 176.523 176.094 -0.371 0.000 1.023 140 V CA -0.731 61.413 62.300 -0.259 0.000 0.857 140 V CB 1.438 33.149 31.823 -0.187 0.000 0.985 140 V HN 0.844 nan 8.190 nan 0.000 0.443 141 A N 4.334 126.980 122.820 -0.289 0.000 2.531 141 A HA 0.579 4.900 4.320 0.000 0.000 0.236 141 A C 1.005 178.450 177.584 -0.232 0.000 1.062 141 A CA 0.445 52.313 52.037 -0.281 0.000 0.760 141 A CB 0.082 18.977 19.000 -0.174 0.000 0.995 141 A HN 1.559 nan 8.150 nan 0.000 0.501 142 A N 2.597 125.286 122.820 -0.218 0.000 2.586 142 A HA 0.274 4.594 4.320 0.000 0.000 0.231 142 A C 1.105 178.640 177.584 -0.082 0.000 1.055 142 A CA 0.696 52.658 52.037 -0.124 0.000 0.756 142 A CB -0.365 18.592 19.000 -0.072 0.000 0.988 142 A HN 1.390 nan 8.150 nan 0.000 0.509 143 N N -0.463 118.205 118.700 -0.054 0.000 2.828 143 N HA -0.161 4.580 4.740 0.000 0.000 0.248 143 N C 0.041 175.526 175.510 -0.043 0.000 1.044 143 N CA 1.204 54.233 53.050 -0.035 0.000 0.851 143 N CB -1.604 36.867 38.487 -0.026 0.000 1.136 143 N HN 0.646 nan 8.380 nan 0.000 0.572 144 S N 0.343 116.007 115.700 -0.061 0.000 2.584 144 S HA 0.367 4.837 4.470 0.000 0.000 0.270 144 S C 0.668 175.242 174.600 -0.044 0.000 1.346 144 S CA -0.288 57.877 58.200 -0.059 0.000 1.018 144 S CB 2.172 65.324 63.200 -0.080 0.000 0.899 144 S HN 0.122 nan 8.310 nan 0.000 0.542 145 V N 2.950 122.840 119.914 -0.039 0.000 2.380 145 V HA 0.272 4.393 4.120 0.000 0.000 0.286 145 V C -0.548 175.525 176.094 -0.035 0.000 1.015 145 V CA -0.644 61.638 62.300 -0.031 0.000 0.834 145 V CB 1.438 33.247 31.823 -0.024 0.000 1.009 145 V HN 0.654 nan 8.190 nan 0.000 0.428 146 V N 6.330 126.222 119.914 -0.038 0.000 2.348 146 V HA 0.215 4.336 4.120 0.000 0.000 0.270 146 V C 0.883 176.956 176.094 -0.035 0.000 1.037 146 V CA 0.192 62.468 62.300 -0.041 0.000 0.872 146 V CB 1.389 33.182 31.823 -0.048 0.000 1.002 146 V HN 0.787 nan 8.190 nan 0.000 0.464 147 V N 2.205 122.100 119.914 -0.032 0.000 3.635 147 V HA 0.368 4.489 4.120 0.000 0.000 0.266 147 V C 0.551 176.629 176.094 -0.027 0.000 1.316 147 V CA 0.401 62.684 62.300 -0.029 0.000 1.060 147 V CB -0.238 31.569 31.823 -0.025 0.000 0.820 147 V HN 0.804 nan 8.190 nan 0.000 0.447 148 K N -0.205 120.178 120.400 -0.028 0.000 2.378 148 K HA 0.558 4.879 4.320 0.000 0.000 0.244 148 K C -1.404 175.179 176.600 -0.029 0.000 1.039 148 K CA -0.848 55.424 56.287 -0.025 0.000 0.863 148 K CB 1.347 33.835 32.500 -0.021 0.000 1.326 148 K HN -0.020 nan 8.250 nan 0.000 0.460 149 D N 0.731 121.116 120.400 -0.025 0.000 2.382 149 D HA 0.230 4.870 4.640 0.000 0.000 0.240 149 D C -0.241 176.042 176.300 -0.028 0.000 1.146 149 D CA 0.168 54.152 54.000 -0.027 0.000 0.897 149 D CB 0.576 41.363 40.800 -0.021 0.000 1.197 149 D HN 0.377 nan 8.370 nan 0.000 0.432 150 I N 1.149 121.698 120.570 -0.034 0.000 2.406 150 I HA 0.399 4.569 4.170 0.000 0.000 0.290 150 I C 0.356 176.456 176.117 -0.028 0.000 0.999 150 I CA -0.969 60.310 61.300 -0.034 0.000 1.124 150 I CB 1.771 39.741 38.000 -0.051 0.000 1.289 150 I HN 0.292 nan 8.210 nan 0.000 0.441 151 A N 7.719 130.533 122.820 -0.009 0.000 2.313 151 A HA 0.576 4.897 4.320 0.000 0.000 0.261 151 A C -2.453 175.142 177.584 0.018 0.000 1.090 151 A CA -1.242 50.802 52.037 0.012 0.000 0.807 151 A CB -0.382 18.637 19.000 0.031 0.000 1.055 151 A HN 0.414 nan 8.150 nan 0.000 0.492 152 P HA 0.146 nan 4.420 nan 0.000 0.266 152 P C -0.735 176.684 177.300 0.199 0.000 1.195 152 P CA 0.748 63.896 63.100 0.081 0.000 0.768 152 P CB -0.158 31.671 31.700 0.215 0.000 0.838 153 Y N -1.261 119.078 120.300 0.065 0.000 3.721 153 Y HA -0.225 4.325 4.550 0.000 0.000 0.218 153 Y C 0.531 176.426 175.900 -0.008 0.000 1.188 153 Y CA 0.243 58.385 58.100 0.070 0.000 1.607 153 Y CB -1.706 36.865 38.460 0.185 0.000 1.496 153 Y HN 0.325 nan 8.280 nan 0.000 0.626 154 M N 0.612 120.246 119.600 0.057 0.000 2.318 154 M HA 0.402 4.882 4.480 0.000 0.000 0.347 154 M C 0.195 176.475 176.300 -0.033 0.000 1.175 154 M CA -0.652 54.654 55.300 0.009 0.000 1.075 154 M CB 1.169 33.769 32.600 -0.000 0.000 1.614 154 M HN 0.123 nan 8.290 nan 0.000 0.456 155 L N 2.279 123.474 121.223 -0.046 0.000 2.305 155 L HA 0.647 4.987 4.340 0.000 0.000 0.281 155 L C 0.172 177.004 176.870 -0.065 0.000 1.085 155 L CA -0.444 54.357 54.840 -0.065 0.000 0.813 155 L CB 0.933 42.954 42.059 -0.063 0.000 1.157 155 L HN 0.826 nan 8.230 nan 0.000 0.436 156 A N 2.338 125.106 122.820 -0.086 0.000 2.498 156 A HA 0.980 5.300 4.320 0.000 0.000 0.298 156 A C -0.384 177.143 177.584 -0.095 0.000 1.075 156 A CA -0.145 51.845 52.037 -0.078 0.000 0.714 156 A CB 2.031 20.988 19.000 -0.072 0.000 1.299 156 A HN 0.759 nan 8.150 nan 0.000 0.407 157 G N -1.206 107.547 108.800 -0.077 0.000 2.576 157 G HA2 0.854 4.814 3.960 0.000 0.000 0.290 157 G HA3 0.854 4.814 3.960 0.000 0.000 0.290 157 G C -0.106 174.759 174.900 -0.059 0.000 1.442 157 G CA 0.421 45.472 45.100 -0.081 0.000 0.792 157 G HN 2.636 nan 8.290 nan 0.000 0.491 158 G N -0.289 108.478 108.800 -0.056 0.000 2.498 158 G HA2 0.379 4.339 3.960 0.000 0.000 0.651 158 G HA3 0.379 4.339 3.960 0.000 0.000 0.651 158 G C -1.117 173.761 174.900 -0.038 0.000 1.284 158 G CA 0.037 45.112 45.100 -0.042 0.000 0.950 158 G HN 1.839 nan 8.290 nan 0.000 0.511 159 N N 1.195 119.877 118.700 -0.030 0.000 2.607 159 N HA 0.551 5.291 4.740 0.000 0.000 0.271 159 N C -1.936 173.560 175.510 -0.023 0.000 1.142 159 N CA -1.043 51.991 53.050 -0.026 0.000 0.810 159 N CB 1.385 39.859 38.487 -0.023 0.000 1.306 159 N HN 0.702 nan 8.380 nan 0.000 0.536 160 P HA 0.359 nan 4.420 nan 0.000 0.275 160 P C -0.503 176.780 177.300 -0.030 0.000 1.228 160 P CA -0.544 62.541 63.100 -0.026 0.000 0.786 160 P CB 0.894 32.581 31.700 -0.023 0.000 0.927 161 A N 2.949 125.748 122.820 -0.035 0.000 2.462 161 A HA 0.230 4.550 4.320 0.000 0.000 0.243 161 A C 0.109 177.672 177.584 -0.036 0.000 1.076 161 A CA -0.074 51.938 52.037 -0.041 0.000 0.773 161 A CB -0.669 18.301 19.000 -0.050 0.000 1.010 161 A HN 0.725 nan 8.150 nan 0.000 0.493 162 N N 0.391 119.069 118.700 -0.036 0.000 2.265 162 N HA 0.369 5.109 4.740 0.000 0.000 0.300 162 N C -1.265 174.224 175.510 -0.034 0.000 1.148 162 N CA -0.693 52.339 53.050 -0.030 0.000 0.772 162 N CB 1.489 39.962 38.487 -0.024 0.000 1.434 162 N HN 0.746 nan 8.380 nan 0.000 0.481 163 E N 0.981 121.164 120.200 -0.028 0.000 2.415 163 E HA 0.022 4.372 4.350 0.000 0.000 0.263 163 E C 0.320 176.905 176.600 -0.024 0.000 0.995 163 E CA 0.315 56.699 56.400 -0.026 0.000 0.915 163 E CB 0.860 30.551 29.700 -0.016 0.000 0.951 163 E HN 0.478 nan 8.360 nan 0.000 0.449 164 I N 2.872 123.424 120.570 -0.029 0.000 2.685 164 I HA -0.001 4.169 4.170 0.000 0.000 0.251 164 I C 0.635 176.740 176.117 -0.020 0.000 1.102 164 I CA 0.629 61.913 61.300 -0.027 0.000 1.442 164 I CB 0.150 38.129 38.000 -0.035 0.000 1.194 164 I HN 0.482 nan 8.210 nan 0.000 0.448 165 K N 0.265 120.652 120.400 -0.022 0.000 2.642 165 K HA 0.358 4.678 4.320 0.000 0.000 0.290 165 K C -1.412 175.177 176.600 -0.018 0.000 1.006 165 K CA -0.841 55.437 56.287 -0.016 0.000 0.869 165 K CB 1.059 33.549 32.500 -0.016 0.000 1.499 165 K HN -0.142 nan 8.250 nan 0.000 0.403 166 Q N 0.983 120.780 119.800 -0.005 0.000 2.364 166 Q HA 0.142 4.482 4.340 0.000 0.000 0.267 166 Q C 0.629 176.590 176.000 -0.065 0.000 0.999 166 Q CA 0.046 55.849 55.803 0.000 0.000 0.886 166 Q CB 1.036 29.795 28.738 0.035 0.000 1.243 166 Q HN 0.441 nan 8.270 nan 0.000 0.415 167 R N 1.212 121.623 120.500 -0.147 0.000 2.090 167 R HA -0.003 4.338 4.340 0.000 0.000 0.228 167 R C -0.111 175.842 176.300 -0.579 0.000 1.110 167 R CA 0.977 56.803 56.100 -0.457 0.000 0.973 167 R CB 0.241 30.096 30.300 -0.743 0.000 0.869 167 R HN 0.383 nan 8.270 nan 0.000 0.440 168 F N -0.030 119.962 119.950 0.069 0.000 2.675 168 F HA 0.165 4.693 4.527 0.000 0.000 0.324 168 F C -0.047 175.756 175.800 0.006 0.000 1.106 168 F CA -2.114 55.898 58.000 0.019 0.000 0.970 168 F CB 0.517 39.496 39.000 -0.035 0.000 1.385 168 F HN -0.072 nan 8.300 nan 0.000 0.489 169 D N 0.389 120.913 120.400 0.207 0.000 2.368 169 D HA -0.007 4.633 4.640 0.000 0.000 0.240 169 D C 0.620 176.971 176.300 0.085 0.000 1.169 169 D CA -0.124 53.940 54.000 0.106 0.000 0.906 169 D CB 1.167 42.010 40.800 0.070 0.000 1.187 169 D HN 0.563 nan 8.370 nan 0.000 0.435 170 Q N 0.611 120.447 119.800 0.059 0.000 2.135 170 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 170 Q C 1.426 177.444 176.000 0.029 0.000 0.981 170 Q CA 2.180 58.013 55.803 0.049 0.000 0.856 170 Q CB -0.397 28.366 28.738 0.042 0.000 0.902 170 Q HN 0.682 nan 8.270 nan 0.000 0.425 171 D N -1.708 118.702 120.400 0.018 0.000 2.117 171 D HA -0.118 4.522 4.640 0.000 0.000 0.198 171 D C 1.499 177.784 176.300 -0.025 0.000 0.982 171 D CA 1.784 55.785 54.000 0.000 0.000 0.828 171 D CB -0.172 40.627 40.800 -0.001 0.000 0.967 171 D HN 0.302 nan 8.370 nan 0.000 0.464 172 T N 0.195 114.727 114.554 -0.037 0.000 2.684 172 T HA -0.157 4.193 4.350 0.000 0.000 0.267 172 T C 2.075 176.685 174.700 -0.151 0.000 1.036 172 T CA 1.261 63.297 62.100 -0.106 0.000 1.148 172 T CB -0.356 68.433 68.868 -0.132 0.000 0.863 172 T HN 0.199 nan 8.240 nan 0.000 0.436 173 I N 1.493 122.004 120.570 -0.099 0.000 2.163 173 I HA -0.249 3.921 4.170 0.000 0.000 0.243 173 I C 2.465 178.548 176.117 -0.057 0.000 1.085 173 I CA 1.119 62.331 61.300 -0.148 0.000 1.347 173 I CB -0.466 37.544 38.000 0.015 0.000 1.044 173 I HN 0.192 nan 8.210 nan 0.000 0.408 174 N N 0.749 119.445 118.700 -0.006 0.000 2.061 174 N HA -0.229 4.511 4.740 0.000 0.000 0.193 174 N C 1.837 177.346 175.510 -0.001 0.000 1.030 174 N CA 1.439 54.499 53.050 0.016 0.000 0.856 174 N CB -0.418 38.079 38.487 0.017 0.000 1.023 174 N HN 0.490 nan 8.380 nan 0.000 0.424 175 Q N 0.197 119.977 119.800 -0.033 0.000 2.084 175 Q HA -0.011 4.329 4.340 0.000 0.000 0.202 175 Q C 2.266 178.234 176.000 -0.054 0.000 0.978 175 Q CA 0.797 56.576 55.803 -0.040 0.000 0.844 175 Q CB -0.159 28.547 28.738 -0.052 0.000 0.898 175 Q HN 0.365 nan 8.270 nan 0.000 0.426 176 L N 0.396 121.567 121.223 -0.087 0.000 2.046 176 L HA -0.216 4.124 4.340 0.000 0.000 0.208 176 L C 2.285 179.151 176.870 -0.006 0.000 1.077 176 L CA 1.018 55.818 54.840 -0.065 0.000 0.747 176 L CB -0.413 41.565 42.059 -0.135 0.000 0.896 176 L HN 0.250 nan 8.230 nan 0.000 0.432 177 L N -0.554 120.728 121.223 0.100 0.000 2.191 177 L HA -0.217 4.124 4.340 0.000 0.000 0.212 177 L C 2.044 178.941 176.870 0.046 0.000 1.103 177 L CA 1.035 55.974 54.840 0.165 0.000 0.769 177 L CB -0.465 41.713 42.059 0.199 0.000 0.908 177 L HN 0.311 nan 8.230 nan 0.000 0.438 178 D N 0.516 120.915 120.400 -0.001 0.000 2.120 178 D HA -0.144 4.497 4.640 0.000 0.000 0.202 178 D C 2.148 178.412 176.300 -0.060 0.000 0.972 178 D CA 0.963 54.956 54.000 -0.013 0.000 0.837 178 D CB 0.105 40.906 40.800 0.002 0.000 0.989 178 D HN 0.404 nan 8.370 nan 0.000 0.469 179 I N -1.689 118.818 120.570 -0.105 0.000 2.439 179 I HA -0.004 4.166 4.170 0.000 0.000 0.251 179 I C 0.171 176.065 176.117 -0.372 0.000 1.139 179 I CA 0.484 61.719 61.300 -0.109 0.000 1.438 179 I CB -0.480 37.502 38.000 -0.029 0.000 1.085 179 I HN -0.176 nan 8.210 nan 0.000 0.427 180 K N 2.221 122.178 120.400 -0.738 0.000 3.730 180 K HA -0.203 4.117 4.320 0.000 0.000 0.276 180 K C 0.730 176.305 176.600 -1.709 0.000 0.904 180 K CA 0.745 56.141 56.287 -1.486 0.000 0.741 180 K CB -1.430 30.617 32.500 -0.754 0.000 1.542 180 K HN 0.852 nan 8.250 nan 0.000 0.446 181 W N 0.247 120.500 121.300 -1.744 0.000 2.331 181 W HA -0.266 4.394 4.660 0.000 0.000 0.291 181 W C 1.218 176.995 176.519 -1.237 0.000 1.214 181 W CA 1.480 57.585 57.345 -2.066 0.000 1.228 181 W CB -1.269 27.263 29.460 -1.547 0.000 1.135 181 W HN 0.594 nan 8.180 nan 0.000 0.537 182 W N 2.033 122.615 121.300 -1.198 0.000 2.421 182 W HA -0.060 4.600 4.660 0.000 0.000 0.270 182 W C 1.352 177.796 176.519 -0.124 0.000 1.233 182 W CA 1.209 58.120 57.345 -0.724 0.000 1.226 182 W CB -1.883 27.111 29.460 -0.777 0.000 1.121 182 W HN -0.233 nan 8.180 nan 0.000 0.579 183 N N -0.456 118.132 118.700 -0.186 0.000 2.412 183 N HA -0.049 4.691 4.740 0.000 0.000 0.184 183 N C -0.010 175.640 175.510 0.233 0.000 1.101 183 N CA 0.326 53.423 53.050 0.078 0.000 0.881 183 N CB -0.407 38.101 38.487 0.035 0.000 0.969 183 N HN 0.049 nan 8.380 nan 0.000 0.459 184 W N 2.274 123.631 121.300 0.094 0.000 2.170 184 W HA 0.268 4.928 4.660 0.000 0.000 0.336 184 W C -1.859 174.750 176.519 0.151 0.000 1.283 184 W CA -2.490 54.915 57.345 0.100 0.000 1.224 184 W CB -1.058 28.456 29.460 0.090 0.000 1.132 184 W HN -0.090 nan 8.180 nan 0.000 0.571 185 P HA -0.090 nan 4.420 nan 0.000 0.266 185 P C 1.093 178.560 177.300 0.278 0.000 1.193 185 P CA -0.008 63.244 63.100 0.253 0.000 0.770 185 P CB 0.645 32.439 31.700 0.157 0.000 0.836 186 I N 2.575 123.305 120.570 0.267 0.000 2.361 186 I HA -0.227 3.943 4.170 0.000 0.000 0.251 186 I C 1.276 177.491 176.117 0.163 0.000 1.133 186 I CA 1.674 63.119 61.300 0.242 0.000 1.413 186 I CB -0.555 37.602 38.000 0.262 0.000 1.073 186 I HN 0.331 nan 8.210 nan 0.000 0.424 187 D N -0.213 120.268 120.400 0.135 0.000 2.348 187 D HA -0.163 4.477 4.640 0.000 0.000 0.216 187 D C 2.020 178.358 176.300 0.063 0.000 0.970 187 D CA 1.168 55.219 54.000 0.086 0.000 0.889 187 D CB -0.552 40.288 40.800 0.066 0.000 0.912 187 D HN 0.429 nan 8.370 nan 0.000 0.524 188 I N 0.074 120.697 120.570 0.089 0.000 2.429 188 I HA -0.048 4.122 4.170 0.000 0.000 0.247 188 I C 2.438 178.635 176.117 0.134 0.000 1.099 188 I CA 0.185 61.512 61.300 0.046 0.000 1.422 188 I CB -0.035 37.937 38.000 -0.047 0.000 1.112 188 I HN -0.126 nan 8.210 nan 0.000 0.430 189 I N 1.387 122.118 120.570 0.269 0.000 2.145 189 I HA -0.381 3.789 4.170 0.000 0.000 0.244 189 I C 2.294 178.451 176.117 0.068 0.000 1.075 189 I CA 1.741 63.185 61.300 0.239 0.000 1.332 189 I CB -0.625 37.499 38.000 0.207 0.000 1.033 189 I HN 0.340 nan 8.210 nan 0.000 0.410 190 N N 0.908 119.640 118.700 0.054 0.000 2.184 190 N HA -0.229 4.511 4.740 0.000 0.000 0.190 190 N C 1.539 177.047 175.510 -0.003 0.000 1.011 190 N CA 1.384 54.444 53.050 0.016 0.000 0.867 190 N CB -0.025 38.482 38.487 0.033 0.000 0.993 190 N HN 0.309 nan 8.380 nan 0.000 0.433 191 E N -0.951 119.251 120.200 0.003 0.000 2.489 191 E HA 0.099 4.449 4.350 0.000 0.000 0.193 191 E C 0.168 176.752 176.600 -0.026 0.000 1.057 191 E CA 0.225 56.615 56.400 -0.018 0.000 0.866 191 E CB 0.129 29.812 29.700 -0.029 0.000 0.916 191 E HN 0.478 nan 8.360 nan 0.000 0.500 192 N N -0.013 118.675 118.700 -0.020 0.000 2.184 192 N HA 0.185 4.925 4.740 0.000 0.000 0.234 192 N C 1.403 176.841 175.510 -0.120 0.000 1.282 192 N CA -0.005 53.028 53.050 -0.030 0.000 0.877 192 N CB 0.887 39.425 38.487 0.085 0.000 1.184 192 N HN 0.101 nan 8.380 nan 0.000 0.510 193 I N 1.070 121.556 120.570 -0.140 0.000 2.226 193 I HA -0.232 3.938 4.170 0.000 0.000 0.245 193 I C 1.677 177.669 176.117 -0.209 0.000 1.100 193 I CA 1.251 62.417 61.300 -0.224 0.000 1.374 193 I CB 0.027 37.924 38.000 -0.172 0.000 1.057 193 I HN -0.045 nan 8.210 nan 0.000 0.413 194 D N 1.098 121.416 120.400 -0.138 0.000 2.149 194 D HA -0.176 4.465 4.640 0.000 0.000 0.198 194 D C 2.153 178.372 176.300 -0.135 0.000 0.990 194 D CA 1.284 55.214 54.000 -0.118 0.000 0.839 194 D CB -0.118 40.633 40.800 -0.080 0.000 0.948 194 D HN 0.365 nan 8.370 nan 0.000 0.460 195 K N 0.138 120.454 120.400 -0.140 0.000 2.155 195 K HA 0.004 4.324 4.320 0.000 0.000 0.203 195 K C 2.299 178.766 176.600 -0.222 0.000 1.052 195 K CA 0.371 56.573 56.287 -0.142 0.000 0.948 195 K CB 0.103 32.545 32.500 -0.096 0.000 0.728 195 K HN 0.149 nan 8.250 nan 0.000 0.448 196 I N 1.152 121.515 120.570 -0.345 0.000 2.286 196 I HA -0.265 3.905 4.170 0.000 0.000 0.248 196 I C 2.020 177.902 176.117 -0.393 0.000 1.115 196 I CA 1.162 62.108 61.300 -0.589 0.000 1.392 196 I CB -0.103 37.246 38.000 -1.086 0.000 1.065 196 I HN 0.104 nan 8.210 nan 0.000 0.418 197 L N 0.548 121.606 121.223 -0.276 0.000 2.217 197 L HA -0.149 4.191 4.340 0.000 0.000 0.211 197 L C 1.517 178.333 176.870 -0.090 0.000 1.107 197 L CA 0.960 55.707 54.840 -0.154 0.000 0.783 197 L CB -0.424 41.560 42.059 -0.126 0.000 0.919 197 L HN 0.428 nan 8.230 nan 0.000 0.442 198 D N -3.424 116.909 120.400 -0.113 0.000 2.431 198 D HA -0.026 4.614 4.640 0.000 0.000 0.213 198 D C 0.607 176.832 176.300 -0.126 0.000 1.130 198 D CA -0.173 53.778 54.000 -0.083 0.000 0.834 198 D CB -0.004 40.757 40.800 -0.066 0.000 0.985 198 D HN -0.038 nan 8.370 nan 0.000 0.504 199 N N -0.518 118.074 118.700 -0.180 0.000 2.936 199 N HA -0.223 4.517 4.740 0.000 0.000 0.236 199 N C 0.913 176.309 175.510 -0.189 0.000 0.930 199 N CA 1.296 54.196 53.050 -0.250 0.000 0.966 199 N CB -1.817 36.412 38.487 -0.431 0.000 1.090 199 N HN 0.406 nan 8.380 nan 0.000 0.592 200 S N -0.825 114.792 115.700 -0.138 0.000 2.561 200 S HA 0.055 4.525 4.470 0.000 0.000 0.225 200 S C 1.760 176.312 174.600 -0.082 0.000 0.977 200 S CA 0.578 58.719 58.200 -0.100 0.000 0.926 200 S CB -0.020 63.133 63.200 -0.077 0.000 0.769 200 S HN 0.331 nan 8.310 nan 0.000 0.533 201 I N 3.166 123.677 120.570 -0.097 0.000 2.399 201 I HA -0.165 4.006 4.170 0.000 0.000 0.254 201 I C 1.995 178.109 176.117 -0.005 0.000 1.146 201 I CA 0.975 62.248 61.300 -0.044 0.000 1.412 201 I CB -0.407 37.538 38.000 -0.092 0.000 1.076 201 I HN 0.620 nan 8.210 nan 0.000 0.432 202 I N -1.756 118.784 120.570 -0.048 0.000 2.614 202 I HA -0.096 4.074 4.170 0.000 0.000 0.258 202 I C 1.575 177.679 176.117 -0.022 0.000 1.189 202 I CA 0.445 61.724 61.300 -0.036 0.000 1.462 202 I CB -0.510 37.445 38.000 -0.076 0.000 1.092 202 I HN 0.009 nan 8.210 nan 0.000 0.442 203 R N 0.000 120.482 120.500 -0.030 0.000 2.786 203 R HA 0.000 4.340 4.340 0.000 0.000 0.208 203 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 203 R CB 0.000 30.280 30.300 -0.034 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535