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 1xa1_1_C DATA FIRST_RESID 5 DATA SEQUENCE TDYNYKKPLX NDYQILDKSK IFGSNSGSFV MYSMKKDKYY IYNEKESRKR DATA SEQUENCE YSPNSTYKIY LAMFGLDRHI INXENSRMSW XHKHYPFDAW NKEQDLNTAM DATA SEQUENCE QNSVNWYFER ISDQIPKNYT ATQLKQLNYG NKNLGSYKSY WMEDSLKISN DATA SEQUENCE LEQVIVFKNM MEQNNHFSKK AKNQLSSSLL IKKNEKYELY GKTGTGIVXX DATA SEQUENCE XYNNGWFVGY VITNHDKYYF ATHLSDGKPS GKNAELISEK ILKEMGVLN 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.650 174.700 -0.084 0.000 1.109 5 T CA 0.000 62.044 62.100 -0.093 0.000 1.349 5 T CB 0.000 68.698 68.868 -0.283 0.000 0.612 6 D N 1.534 121.841 120.400 -0.154 0.000 2.317 6 D HA 0.355 4.998 4.640 0.004 0.000 0.234 6 D C -0.826 175.345 176.300 -0.215 0.000 1.112 6 D CA 0.049 53.998 54.000 -0.084 0.000 0.840 6 D CB 0.767 41.533 40.800 -0.057 0.000 1.078 6 D HN 0.422 nan 8.370 nan 0.000 0.486 7 Y N 1.630 121.922 120.300 -0.012 0.000 2.310 7 Y HA 0.157 4.710 4.550 0.004 0.000 0.326 7 Y C 1.214 177.107 175.900 -0.013 0.000 1.151 7 Y CA -0.432 57.659 58.100 -0.014 0.000 1.195 7 Y CB 1.034 39.489 38.460 -0.008 0.000 1.210 7 Y HN 0.185 nan 8.280 nan 0.000 0.483 8 N N 0.166 118.933 118.700 0.111 0.000 2.530 8 N HA 0.093 4.836 4.740 0.004 0.000 0.283 8 N C -1.406 174.182 175.510 0.130 0.000 1.238 8 N CA -0.728 52.366 53.050 0.074 0.000 0.971 8 N CB 0.435 38.925 38.487 0.005 0.000 1.195 8 N HN 0.529 nan 8.380 nan 0.000 0.583 9 Y N 1.455 121.740 120.300 -0.024 0.000 2.480 9 Y HA 0.124 4.676 4.550 0.004 0.000 0.341 9 Y C 0.828 176.704 175.900 -0.040 0.000 1.031 9 Y CA 0.313 58.391 58.100 -0.036 0.000 1.295 9 Y CB 0.346 38.773 38.460 -0.055 0.000 1.162 9 Y HN 0.291 nan 8.280 nan 0.000 0.523 10 K N 4.235 124.379 120.400 -0.427 0.000 2.380 10 K HA 0.120 4.442 4.320 0.004 0.000 0.198 10 K C -0.020 176.264 176.600 -0.526 0.000 1.070 10 K CA 0.034 56.092 56.287 -0.382 0.000 1.040 10 K CB 0.471 32.865 32.500 -0.177 0.000 0.903 10 K HN 0.591 nan 8.250 nan 0.000 0.549 11 K N 3.326 123.242 120.400 -0.806 0.000 2.451 11 K HA 0.055 4.377 4.320 0.004 0.000 0.280 11 K C -2.231 174.084 176.600 -0.475 0.000 1.020 11 K CA -1.039 54.934 56.287 -0.523 0.000 1.008 11 K CB 0.120 32.404 32.500 -0.361 0.000 0.917 11 K HN -0.000 nan 8.250 nan 0.000 0.478 12 P HA 0.166 nan 4.420 nan 0.000 0.276 12 P C -0.596 176.600 177.300 -0.174 0.000 1.244 12 P CA -0.262 62.709 63.100 -0.215 0.000 0.801 12 P CB 0.870 32.481 31.700 -0.148 0.000 1.006 16 D N 0.316 120.810 120.400 0.156 0.000 2.571 16 D HA 0.039 4.682 4.640 0.004 0.000 0.231 16 D C -1.159 175.256 176.300 0.191 0.000 1.133 16 D CA 1.097 55.170 54.000 0.122 0.000 0.862 16 D CB 0.232 41.059 40.800 0.047 0.000 1.179 16 D HN 0.365 nan 8.370 nan 0.000 0.474 17 Y N 2.177 122.475 120.300 -0.005 0.000 2.433 17 Y HA 0.322 4.875 4.550 0.005 0.000 0.337 17 Y C -1.420 174.458 175.900 -0.036 0.000 1.026 17 Y CA -0.854 57.248 58.100 0.002 0.000 1.037 17 Y CB 1.267 39.755 38.460 0.048 0.000 1.245 17 Y HN 0.373 nan 8.280 nan 0.000 0.443 18 Q N 6.826 126.292 119.800 -0.556 0.000 2.310 18 Q HA 0.559 4.901 4.340 0.004 0.000 0.270 18 Q C -1.438 174.257 176.000 -0.508 0.000 1.025 18 Q CA -0.708 54.806 55.803 -0.481 0.000 0.772 18 Q CB 1.382 29.994 28.738 -0.210 0.000 1.253 18 Q HN 0.848 nan 8.270 nan 0.000 0.450 19 I N 4.800 125.073 120.570 -0.495 0.000 2.556 19 I HA 0.108 4.280 4.170 0.004 0.000 0.284 19 I C -0.284 175.844 176.117 0.018 0.000 1.114 19 I CA 0.058 61.240 61.300 -0.196 0.000 1.418 19 I CB 0.461 38.400 38.000 -0.102 0.000 1.394 19 I HN 0.504 nan 8.210 nan 0.000 0.552 20 L N 5.655 126.970 121.223 0.153 0.000 2.334 20 L HA 0.453 4.795 4.340 0.004 0.000 0.272 20 L C -0.470 176.508 176.870 0.180 0.000 1.020 20 L CA -0.678 54.268 54.840 0.177 0.000 0.812 20 L CB 1.602 43.825 42.059 0.273 0.000 1.264 20 L HN 0.488 nan 8.230 nan 0.000 0.439 21 D N 2.047 122.472 120.400 0.041 0.000 2.453 21 D HA 0.217 4.860 4.640 0.004 0.000 0.238 21 D C -0.334 175.774 176.300 -0.320 0.000 1.088 21 D CA -0.359 53.601 54.000 -0.066 0.000 0.854 21 D CB 1.027 41.820 40.800 -0.012 0.000 1.076 21 D HN 0.244 nan 8.370 nan 0.000 0.533 22 K N 2.010 121.883 120.400 -0.878 0.000 2.618 22 K HA 0.097 4.420 4.320 0.004 0.000 0.207 22 K C 1.397 177.578 176.600 -0.699 0.000 1.058 22 K CA -0.057 55.796 56.287 -0.723 0.000 1.086 22 K CB 0.443 32.607 32.500 -0.560 0.000 0.827 22 K HN 0.387 nan 8.250 nan 0.000 0.481 23 S N 0.350 115.702 115.700 -0.580 0.000 2.400 23 S HA -0.164 4.309 4.470 0.004 0.000 0.232 23 S C 1.958 176.539 174.600 -0.032 0.000 1.025 23 S CA 0.973 59.066 58.200 -0.177 0.000 0.993 23 S CB 0.016 63.203 63.200 -0.022 0.000 0.808 23 S HN 0.287 nan 8.310 nan 0.000 0.478 24 K N 0.953 121.311 120.400 -0.070 0.000 2.025 24 K HA 0.056 4.378 4.320 0.004 0.000 0.207 24 K C 2.090 178.680 176.600 -0.015 0.000 1.049 24 K CA 1.532 57.799 56.287 -0.033 0.000 0.933 24 K CB -0.309 32.159 32.500 -0.054 0.000 0.714 24 K HN 0.441 nan 8.250 nan 0.000 0.438 25 I N 0.103 120.656 120.570 -0.029 0.000 2.252 25 I HA -0.237 3.935 4.170 0.004 0.000 0.245 25 I C 1.920 178.042 176.117 0.010 0.000 1.102 25 I CA 1.117 62.395 61.300 -0.037 0.000 1.385 25 I CB -0.177 37.768 38.000 -0.091 0.000 1.064 25 I HN 0.098 nan 8.210 nan 0.000 0.414 26 F N 0.913 120.803 119.950 -0.100 0.000 2.202 26 F HA -0.136 4.394 4.527 0.005 0.000 0.301 26 F C 2.116 177.908 175.800 -0.014 0.000 1.082 26 F CA 1.178 59.166 58.000 -0.020 0.000 1.313 26 F CB -0.767 38.280 39.000 0.079 0.000 1.024 26 F HN 0.257 nan 8.300 nan 0.000 0.495 27 G N 0.461 109.351 108.800 0.150 0.000 2.634 27 G HA2 -0.460 3.503 3.960 0.004 0.000 0.318 27 G HA3 -0.460 3.503 3.960 0.004 0.000 0.318 27 G C 1.165 176.122 174.900 0.094 0.000 1.207 27 G CA 0.954 46.099 45.100 0.076 0.000 0.987 27 G HN 0.447 nan 8.290 nan 0.000 0.547 28 S N 1.284 117.020 115.700 0.059 0.000 2.562 28 S HA 0.163 4.636 4.470 0.004 0.000 0.221 28 S C 0.784 175.427 174.600 0.072 0.000 0.975 28 S CA 0.732 58.965 58.200 0.056 0.000 0.918 28 S CB -0.054 63.163 63.200 0.028 0.000 0.772 28 S HN 0.651 nan 8.310 nan 0.000 0.531 29 N N 2.604 121.364 118.700 0.101 0.000 2.508 29 N HA 0.404 5.147 4.740 0.004 0.000 0.285 29 N C -0.455 175.223 175.510 0.281 0.000 1.144 29 N CA -0.023 53.098 53.050 0.118 0.000 0.978 29 N CB 1.682 40.176 38.487 0.012 0.000 1.180 29 N HN 0.447 nan 8.380 nan 0.000 0.484 30 S N -0.889 114.940 115.700 0.215 0.000 2.568 30 S HA 0.926 5.399 4.470 0.004 0.000 0.293 30 S C 0.173 174.889 174.600 0.193 0.000 1.089 30 S CA -0.190 58.136 58.200 0.210 0.000 0.945 30 S CB 2.329 65.576 63.200 0.079 0.000 1.077 30 S HN 0.849 nan 8.310 nan 0.000 0.485 31 G N 0.907 109.784 108.800 0.129 0.000 2.403 31 G HA2 0.465 4.428 3.960 0.004 0.000 0.223 31 G HA3 0.465 4.428 3.960 0.004 0.000 0.223 31 G C -0.800 174.095 174.900 -0.008 0.000 1.287 31 G CA -0.053 45.128 45.100 0.135 0.000 0.982 31 G HN 2.074 nan 8.290 nan 0.000 0.471 32 S N -1.411 114.428 115.700 0.232 0.000 2.596 32 S HA 0.814 5.286 4.470 0.004 0.000 0.270 32 S C -1.610 173.344 174.600 0.590 0.000 1.155 32 S CA -0.566 57.729 58.200 0.158 0.000 0.827 32 S CB 2.453 65.724 63.200 0.118 0.000 1.130 32 S HN 2.003 nan 8.310 nan 0.000 0.467 33 F N 1.145 121.350 119.950 0.424 0.000 2.557 33 F HA 0.739 5.268 4.527 0.004 0.000 0.316 33 F C -1.808 174.254 175.800 0.436 0.000 1.141 33 F CA -0.527 57.776 58.000 0.505 0.000 0.922 33 F CB 1.720 41.065 39.000 0.576 0.000 1.194 33 F HN 0.605 nan 8.300 nan 0.000 0.443 34 V N 7.536 127.251 119.914 -0.332 0.000 2.588 34 V HA 0.560 4.683 4.120 0.004 0.000 0.304 34 V C -0.580 175.337 176.094 -0.294 0.000 1.042 34 V CA -0.634 61.607 62.300 -0.099 0.000 0.877 34 V CB 1.795 33.714 31.823 0.159 0.000 0.996 34 V HN 0.920 nan 8.190 nan 0.000 0.425 35 M N 5.060 124.694 119.600 0.056 0.000 2.446 35 M HA 0.624 5.106 4.480 0.004 0.000 0.294 35 M C -2.373 174.218 176.300 0.484 0.000 1.158 35 M CA -0.705 54.752 55.300 0.261 0.000 0.899 35 M CB 2.486 35.233 32.600 0.246 0.000 1.687 35 M HN 0.752 nan 8.290 nan 0.000 0.455 36 Y N 2.422 122.881 120.300 0.266 0.000 2.350 36 Y HA 0.587 5.140 4.550 0.004 0.000 0.338 36 Y C -0.956 175.070 175.900 0.211 0.000 0.961 36 Y CA -0.503 57.599 58.100 0.003 0.000 1.100 36 Y CB 1.884 40.162 38.460 -0.303 0.000 1.179 36 Y HN 0.676 nan 8.280 nan 0.000 0.454 37 S N 6.762 122.248 115.700 -0.356 0.000 2.475 37 S HA 0.260 4.733 4.470 0.004 0.000 0.281 37 S C 0.919 175.007 174.600 -0.853 0.000 1.198 37 S CA -0.753 57.195 58.200 -0.419 0.000 1.063 37 S CB 0.575 63.738 63.200 -0.061 0.000 0.972 37 S HN 0.896 nan 8.310 nan 0.000 0.486 38 M N 4.336 123.621 119.600 -0.525 0.000 2.156 38 M HA -0.013 4.470 4.480 0.004 0.000 0.264 38 M C 2.011 178.174 176.300 -0.228 0.000 1.067 38 M CA 1.536 56.661 55.300 -0.290 0.000 1.131 38 M CB -1.283 31.264 32.600 -0.088 0.000 1.368 38 M HN 0.800 nan 8.290 nan 0.000 0.416 39 K N 0.819 121.083 120.400 -0.225 0.000 2.025 39 K HA -0.138 4.184 4.320 0.004 0.000 0.207 39 K C 1.644 178.183 176.600 -0.102 0.000 1.049 39 K CA 1.393 57.602 56.287 -0.130 0.000 0.933 39 K CB 0.123 32.555 32.500 -0.114 0.000 0.714 39 K HN 0.207 nan 8.250 nan 0.000 0.438 40 K N 0.375 120.701 120.400 -0.123 0.000 2.444 40 K HA -0.038 4.285 4.320 0.004 0.000 0.193 40 K C -0.126 176.415 176.600 -0.099 0.000 1.024 40 K CA 0.556 56.803 56.287 -0.067 0.000 1.077 40 K CB 0.193 32.699 32.500 0.010 0.000 0.833 40 K HN 0.211 nan 8.250 nan 0.000 0.517 41 D N 2.083 122.360 120.400 -0.206 0.000 2.692 41 D HA -0.202 4.440 4.640 0.004 0.000 0.233 41 D C -0.831 175.444 176.300 -0.041 0.000 1.172 41 D CA 1.152 55.077 54.000 -0.125 0.000 0.636 41 D CB -0.757 40.080 40.800 0.061 0.000 1.028 41 D HN 0.252 nan 8.370 nan 0.000 0.419 42 K N 0.757 121.003 120.400 -0.256 0.000 2.427 42 K HA 0.444 4.767 4.320 0.004 0.000 0.252 42 K C -1.150 175.353 176.600 -0.163 0.000 0.931 42 K CA -0.837 55.376 56.287 -0.123 0.000 0.793 42 K CB 0.954 33.337 32.500 -0.195 0.000 1.211 42 K HN -0.011 nan 8.250 nan 0.000 0.426 43 Y N 2.194 122.560 120.300 0.110 0.000 2.334 43 Y HA 0.325 4.877 4.550 0.003 0.000 0.328 43 Y C -0.824 175.084 175.900 0.015 0.000 1.130 43 Y CA -0.147 58.100 58.100 0.244 0.000 1.163 43 Y CB 1.186 39.842 38.460 0.327 0.000 1.207 43 Y HN 0.404 nan 8.280 nan 0.000 0.471 44 Y N 3.701 124.251 120.300 0.416 0.000 2.326 44 Y HA 0.604 5.156 4.550 0.003 0.000 0.331 44 Y C -0.569 175.552 175.900 0.370 0.000 0.962 44 Y CA -0.819 57.468 58.100 0.312 0.000 1.167 44 Y CB 1.136 39.755 38.460 0.265 0.000 1.148 44 Y HN 0.309 nan 8.280 nan 0.000 0.463 45 I N 3.771 124.631 120.570 0.483 0.000 2.499 45 I HA 0.220 4.393 4.170 0.004 0.000 0.288 45 I C -1.249 175.129 176.117 0.435 0.000 1.048 45 I CA -1.104 60.477 61.300 0.468 0.000 1.062 45 I CB 2.233 40.526 38.000 0.488 0.000 1.238 45 I HN 0.601 nan 8.210 nan 0.000 0.426 46 Y N 7.181 127.671 120.300 0.317 0.000 2.367 46 Y HA 0.298 4.849 4.550 0.002 0.000 0.342 46 Y C 0.187 176.160 175.900 0.121 0.000 0.979 46 Y CA -0.203 58.005 58.100 0.180 0.000 1.161 46 Y CB 0.540 39.087 38.460 0.145 0.000 1.155 46 Y HN 0.675 nan 8.280 nan 0.000 0.503 47 N N 4.520 123.069 118.700 -0.251 0.000 2.725 47 N HA -0.229 4.514 4.740 0.004 0.000 0.256 47 N C 0.823 176.298 175.510 -0.058 0.000 1.087 47 N CA 1.134 54.000 53.050 -0.306 0.000 0.690 47 N CB -0.757 37.331 38.487 -0.665 0.000 0.891 47 N HN 0.914 nan 8.380 nan 0.000 0.553 48 E N 1.179 121.415 120.200 0.060 0.000 2.085 48 E HA -0.245 4.107 4.350 0.004 0.000 0.194 48 E C 1.705 178.332 176.600 0.044 0.000 0.994 48 E CA 2.005 58.461 56.400 0.094 0.000 0.801 48 E CB 0.227 30.010 29.700 0.138 0.000 0.743 48 E HN 0.680 nan 8.360 nan 0.000 0.453 49 K N 0.870 121.284 120.400 0.023 0.000 2.057 49 K HA -0.176 4.146 4.320 0.004 0.000 0.206 49 K C 1.999 178.617 176.600 0.031 0.000 1.050 49 K CA 1.734 58.030 56.287 0.015 0.000 0.935 49 K CB -0.381 32.122 32.500 0.005 0.000 0.715 49 K HN -0.087 nan 8.250 nan 0.000 0.439 50 E N 1.504 121.720 120.200 0.025 0.000 2.153 50 E HA -0.172 4.180 4.350 0.004 0.000 0.194 50 E C 1.842 178.523 176.600 0.135 0.000 0.988 50 E CA 1.755 58.196 56.400 0.069 0.000 0.811 50 E CB -0.460 29.250 29.700 0.017 0.000 0.746 50 E HN 0.488 nan 8.360 nan 0.000 0.466 51 S N -0.446 115.321 115.700 0.111 0.000 2.469 51 S HA -0.111 4.362 4.470 0.004 0.000 0.238 51 S C 1.819 176.508 174.600 0.149 0.000 0.998 51 S CA 0.776 59.069 58.200 0.156 0.000 0.957 51 S CB -0.240 63.048 63.200 0.146 0.000 0.764 51 S HN 0.286 nan 8.310 nan 0.000 0.514 52 R N 0.535 121.107 120.500 0.120 0.000 2.334 52 R HA 0.298 4.640 4.340 0.004 0.000 0.216 52 R C 0.479 176.826 176.300 0.078 0.000 0.905 52 R CA -0.033 56.150 56.100 0.138 0.000 1.064 52 R CB 0.136 30.499 30.300 0.105 0.000 1.046 52 R HN 0.377 nan 8.270 nan 0.000 0.508 53 K N 1.572 121.990 120.400 0.030 0.000 2.298 53 K HA 0.112 4.434 4.320 0.004 0.000 0.280 53 K C -0.450 175.963 176.600 -0.312 0.000 1.032 53 K CA -0.116 56.089 56.287 -0.138 0.000 0.958 53 K CB 0.690 33.098 32.500 -0.153 0.000 0.978 53 K HN -0.093 nan 8.250 nan 0.000 0.472 54 R N 3.103 123.378 120.500 -0.375 0.000 2.349 54 R HA 0.273 4.616 4.340 0.004 0.000 0.299 54 R C -1.006 174.976 176.300 -0.531 0.000 1.027 54 R CA -0.429 55.498 56.100 -0.288 0.000 0.958 54 R CB 0.727 30.965 30.300 -0.103 0.000 1.047 54 R HN 0.496 nan 8.270 nan 0.000 0.468 55 Y N -0.635 119.736 120.300 0.119 0.000 2.576 55 Y HA 0.206 4.758 4.550 0.003 0.000 0.346 55 Y C 0.405 176.484 175.900 0.298 0.000 1.018 55 Y CA -0.959 57.241 58.100 0.167 0.000 1.050 55 Y CB 1.840 40.318 38.460 0.030 0.000 1.280 55 Y HN 0.484 nan 8.280 nan 0.000 0.474 56 S N 3.812 119.782 115.700 0.450 0.000 2.546 56 S HA 0.036 4.508 4.470 0.004 0.000 0.290 56 S C -1.493 173.431 174.600 0.540 0.000 1.290 56 S CA -0.899 57.531 58.200 0.384 0.000 1.069 56 S CB 0.442 63.819 63.200 0.295 0.000 0.846 56 S HN 0.518 nan 8.310 nan 0.000 0.495 57 P HA -0.022 nan 4.420 nan 0.000 0.229 57 P C 0.391 177.801 177.300 0.183 0.000 1.160 57 P CA 0.547 63.698 63.100 0.085 0.000 0.777 57 P CB -0.410 31.328 31.700 0.063 0.000 0.814 58 N N -0.409 118.486 118.700 0.324 0.000 1.129 58 N HA -0.239 4.503 4.740 0.004 0.000 0.117 58 N C 1.056 176.765 175.510 0.332 0.000 0.722 58 N CA 1.989 55.237 53.050 0.330 0.000 0.850 58 N CB -1.841 36.846 38.487 0.334 0.000 1.124 58 N HN -0.121 nan 8.380 nan 0.000 0.607 59 S N -0.654 115.185 115.700 0.232 0.000 2.555 59 S HA -0.064 4.409 4.470 0.004 0.000 0.230 59 S C 1.783 176.344 174.600 -0.064 0.000 0.978 59 S CA 1.197 59.454 58.200 0.095 0.000 0.934 59 S CB -0.620 62.617 63.200 0.062 0.000 0.766 59 S HN 0.686 nan 8.310 nan 0.000 0.533 60 T N -1.289 113.229 114.554 -0.059 0.000 2.881 60 T HA -0.155 4.198 4.350 0.004 0.000 0.270 60 T C 1.537 176.137 174.700 -0.167 0.000 1.068 60 T CA 0.826 62.806 62.100 -0.201 0.000 1.131 60 T CB -0.608 68.041 68.868 -0.365 0.000 0.871 60 T HN 0.458 nan 8.240 nan 0.000 0.479 61 Y N 2.319 122.493 120.300 -0.209 0.000 2.497 61 Y HA 0.127 4.679 4.550 0.004 0.000 0.292 61 Y C 2.122 177.722 175.900 -0.501 0.000 1.137 61 Y CA 0.474 58.422 58.100 -0.252 0.000 1.285 61 Y CB -0.321 37.967 38.460 -0.287 0.000 0.991 61 Y HN 0.196 nan 8.280 nan 0.000 0.556 62 K N -0.011 120.020 120.400 -0.615 0.000 2.211 62 K HA -0.197 4.125 4.320 0.004 0.000 0.204 62 K C 1.876 177.998 176.600 -0.795 0.000 1.047 62 K CA 1.688 57.400 56.287 -0.958 0.000 0.935 62 K CB -0.293 31.380 32.500 -1.379 0.000 0.728 62 K HN 0.395 nan 8.250 nan 0.000 0.452 63 I N 0.078 120.225 120.570 -0.706 0.000 2.151 63 I HA -0.337 3.836 4.170 0.004 0.000 0.243 63 I C 1.883 177.389 176.117 -1.019 0.000 1.080 63 I CA 1.658 62.466 61.300 -0.821 0.000 1.339 63 I CB -0.305 37.062 38.000 -1.056 0.000 1.039 63 I HN 0.143 nan 8.210 nan 0.000 0.409 64 Y N -0.045 119.692 120.300 -0.939 0.000 2.286 64 Y HA -0.056 4.496 4.550 0.004 0.000 0.293 64 Y C 2.321 177.349 175.900 -1.454 0.000 1.124 64 Y CA 0.759 58.075 58.100 -1.308 0.000 1.178 64 Y CB -0.419 37.154 38.460 -1.478 0.000 1.010 64 Y HN 0.026 nan 8.280 nan 0.000 0.536 65 L N -0.692 119.932 121.223 -0.998 0.000 2.131 65 L HA -0.232 4.111 4.340 0.004 0.000 0.210 65 L C 2.618 179.367 176.870 -0.202 0.000 1.092 65 L CA 1.026 55.570 54.840 -0.493 0.000 0.759 65 L CB -0.697 41.116 42.059 -0.410 0.000 0.903 65 L HN 0.262 nan 8.230 nan 0.000 0.435 66 A N -0.388 122.314 122.820 -0.196 0.000 1.855 66 A HA -0.275 4.047 4.320 0.004 0.000 0.215 66 A C 2.232 179.740 177.584 -0.127 0.000 1.191 66 A CA 1.913 53.924 52.037 -0.043 0.000 0.613 66 A CB -0.513 18.480 19.000 -0.011 0.000 0.829 66 A HN 0.325 nan 8.150 nan 0.000 0.442 67 M N -0.914 118.492 119.600 -0.324 0.000 2.080 67 M HA -0.110 4.373 4.480 0.004 0.000 0.260 67 M C 1.586 177.946 176.300 0.101 0.000 1.068 67 M CA 1.673 56.818 55.300 -0.258 0.000 1.109 67 M CB -0.747 31.496 32.600 -0.594 0.000 1.342 67 M HN 0.341 nan 8.290 nan 0.000 0.405 68 F N -0.412 119.577 119.950 0.066 0.000 2.186 68 F HA 0.098 4.628 4.527 0.004 0.000 0.299 68 F C 2.517 178.374 175.800 0.095 0.000 1.090 68 F CA 0.948 59.081 58.000 0.221 0.000 1.307 68 F CB -2.077 37.094 39.000 0.286 0.000 1.019 68 F HN 0.269 nan 8.300 nan 0.000 0.489 69 G N 0.407 109.326 108.800 0.198 0.000 2.446 69 G HA2 -0.205 3.757 3.960 0.004 0.000 0.217 69 G HA3 -0.205 3.757 3.960 0.004 0.000 0.217 69 G C 1.870 176.828 174.900 0.098 0.000 1.168 69 G CA 0.849 45.998 45.100 0.083 0.000 0.771 69 G HN 0.332 nan 8.290 nan 0.000 0.551 70 L N 0.259 121.548 121.223 0.110 0.000 2.046 70 L HA -0.043 4.299 4.340 0.004 0.000 0.208 70 L C 2.533 179.535 176.870 0.221 0.000 1.077 70 L CA 1.521 56.433 54.840 0.120 0.000 0.747 70 L CB -0.380 41.728 42.059 0.082 0.000 0.896 70 L HN 0.205 nan 8.230 nan 0.000 0.432 71 D N 0.106 120.685 120.400 0.298 0.000 2.144 71 D HA -0.161 4.481 4.640 0.004 0.000 0.200 71 D C 2.142 178.612 176.300 0.283 0.000 0.978 71 D CA 1.176 55.401 54.000 0.374 0.000 0.833 71 D CB 0.156 41.300 40.800 0.574 0.000 0.961 71 D HN 0.083 nan 8.370 nan 0.000 0.470 72 R N -1.129 119.464 120.500 0.154 0.000 2.317 72 R HA 0.157 4.499 4.340 0.004 0.000 0.208 72 R C 0.121 176.465 176.300 0.074 0.000 0.914 72 R CA 0.255 56.334 56.100 -0.034 0.000 1.060 72 R CB -0.177 30.000 30.300 -0.206 0.000 1.015 72 R HN 0.452 nan 8.270 nan 0.000 0.498 73 H N -1.467 117.607 119.070 0.007 0.000 2.992 73 H HA -0.180 4.378 4.556 0.004 0.000 0.266 73 H C 1.047 176.365 175.328 -0.016 0.000 1.200 73 H CA 0.426 56.475 56.048 0.002 0.000 1.135 73 H CB -1.598 28.166 29.762 0.002 0.000 1.282 73 H HN 0.262 nan 8.280 nan 0.000 0.351 74 I N 0.813 121.430 120.570 0.080 0.000 2.394 74 I HA -0.106 4.067 4.170 0.004 0.000 0.251 74 I C 1.448 177.554 176.117 -0.018 0.000 1.136 74 I CA 1.466 62.770 61.300 0.008 0.000 1.425 74 I CB 0.101 38.082 38.000 -0.031 0.000 1.079 74 I HN 0.239 nan 8.210 nan 0.000 0.425 75 I N -1.551 119.015 120.570 -0.006 0.000 2.934 75 I HA 0.533 4.706 4.170 0.004 0.000 0.306 75 I C -1.014 175.097 176.117 -0.010 0.000 1.110 75 I CA -0.859 60.432 61.300 -0.015 0.000 1.019 75 I CB 2.168 40.155 38.000 -0.021 0.000 1.227 75 I HN 0.021 nan 8.210 nan 0.000 0.434 79 N N 1.059 119.756 118.700 -0.005 0.000 2.594 79 N HA 0.132 4.875 4.740 0.004 0.000 0.280 79 N C -0.530 174.987 175.510 0.011 0.000 1.156 79 N CA 0.274 53.329 53.050 0.007 0.000 0.831 79 N CB 1.235 39.727 38.487 0.008 0.000 1.379 79 N HN 0.069 nan 8.380 nan 0.000 0.536 80 S N 1.960 117.675 115.700 0.026 0.000 2.663 80 S HA 0.262 4.734 4.470 0.004 0.000 0.243 80 S C 0.321 174.986 174.600 0.108 0.000 1.009 80 S CA -0.657 57.575 58.200 0.054 0.000 0.988 80 S CB 0.106 63.342 63.200 0.060 0.000 0.896 80 S HN 0.513 nan 8.310 nan 0.000 0.502 81 R N 0.833 121.382 120.500 0.081 0.000 2.707 81 R HA 0.689 5.032 4.340 0.004 0.000 0.270 81 R C -0.276 176.109 176.300 0.142 0.000 1.083 81 R CA 0.057 56.224 56.100 0.111 0.000 1.182 81 R CB 0.239 30.589 30.300 0.083 0.000 1.084 81 R HN 0.300 nan 8.270 nan 0.000 0.528 82 M N 0.522 120.245 119.600 0.205 0.000 2.255 82 M HA 0.187 4.670 4.480 0.004 0.000 0.275 82 M C -1.190 175.323 176.300 0.355 0.000 1.050 82 M CA -0.252 55.200 55.300 0.253 0.000 0.978 82 M CB 2.728 35.496 32.600 0.280 0.000 1.761 82 M HN 0.646 nan 8.290 nan 0.000 0.479 83 S N 1.911 117.781 115.700 0.284 0.000 2.562 83 S HA 0.174 4.646 4.470 0.004 0.000 0.281 83 S C -0.409 174.403 174.600 0.353 0.000 1.333 83 S CA -0.234 58.141 58.200 0.292 0.000 1.052 83 S CB 0.508 63.831 63.200 0.206 0.000 0.884 83 S HN 0.575 nan 8.310 nan 0.000 0.506 87 K N 0.588 120.569 120.400 -0.699 0.000 2.138 87 K HA 0.297 4.619 4.320 0.004 0.000 0.263 87 K C -0.675 175.902 176.600 -0.038 0.000 0.965 87 K CA -0.742 55.368 56.287 -0.296 0.000 0.868 87 K CB 1.048 33.365 32.500 -0.305 0.000 1.083 87 K HN 0.312 nan 8.250 nan 0.000 0.443 88 H N 3.578 122.566 119.070 -0.136 0.000 2.610 88 H HA 0.159 4.718 4.556 0.004 0.000 0.336 88 H C -1.309 173.825 175.328 -0.324 0.000 1.087 88 H CA 0.135 56.188 56.048 0.008 0.000 1.405 88 H CB 0.435 30.214 29.762 0.029 0.000 1.460 88 H HN 0.541 nan 8.280 nan 0.000 0.538 89 Y N 4.123 124.192 120.300 -0.386 0.000 2.562 89 Y HA 0.227 4.780 4.550 0.004 0.000 0.343 89 Y C -1.436 174.010 175.900 -0.755 0.000 1.025 89 Y CA -2.356 55.560 58.100 -0.306 0.000 1.082 89 Y CB 1.798 40.372 38.460 0.190 0.000 1.264 89 Y HN 0.531 nan 8.280 nan 0.000 0.478 90 P HA -0.014 nan 4.420 nan 0.000 0.242 90 P C -0.757 176.001 177.300 -0.904 0.000 1.197 90 P CA 0.946 63.618 63.100 -0.714 0.000 0.765 90 P CB -0.081 31.131 31.700 -0.813 0.000 0.936 91 F N -0.029 119.695 119.950 -0.377 0.000 2.449 91 F HA 0.309 4.839 4.527 0.004 0.000 0.342 91 F C 1.324 177.015 175.800 -0.181 0.000 1.127 91 F CA -0.989 56.794 58.000 -0.362 0.000 0.975 91 F CB 1.244 39.816 39.000 -0.713 0.000 1.146 91 F HN -0.353 nan 8.300 nan 0.000 0.444 92 D N 2.243 122.680 120.400 0.061 0.000 2.178 92 D HA -0.142 4.500 4.640 0.004 0.000 0.201 92 D C 2.161 178.500 176.300 0.065 0.000 0.980 92 D CA 1.220 55.238 54.000 0.030 0.000 0.842 92 D CB -0.007 40.805 40.800 0.021 0.000 0.948 92 D HN 0.645 nan 8.370 nan 0.000 0.472 93 A N 0.361 123.263 122.820 0.137 0.000 2.024 93 A HA -0.176 4.147 4.320 0.004 0.000 0.220 93 A C 1.657 179.437 177.584 0.325 0.000 1.164 93 A CA 0.879 53.025 52.037 0.182 0.000 0.643 93 A CB -0.852 18.261 19.000 0.187 0.000 0.806 93 A HN 0.237 nan 8.150 nan 0.000 0.451 94 W N 0.170 121.518 121.300 0.080 0.000 2.770 94 W HA 0.137 4.799 4.660 0.004 0.000 0.256 94 W C 0.351 176.972 176.519 0.169 0.000 1.291 94 W CA -0.068 57.372 57.345 0.159 0.000 1.396 94 W CB -0.525 29.062 29.460 0.212 0.000 1.114 94 W HN 0.237 nan 8.180 nan 0.000 0.637 95 N N 1.966 120.707 118.700 0.068 0.000 3.091 95 N HA 0.067 4.810 4.740 0.004 0.000 0.301 95 N C -0.149 174.592 175.510 -1.282 0.000 1.325 95 N CA 0.321 52.961 53.050 -0.685 0.000 1.143 95 N CB -0.512 37.706 38.487 -0.447 0.000 1.450 95 N HN 0.334 nan 8.380 nan 0.000 0.542 96 K N -2.068 117.863 120.400 -0.781 0.000 2.711 96 K HA 0.259 4.581 4.320 0.004 0.000 0.294 96 K C -0.775 175.916 176.600 0.152 0.000 1.037 96 K CA -0.846 55.249 56.287 -0.320 0.000 0.858 96 K CB 1.494 33.891 32.500 -0.172 0.000 1.521 96 K HN -0.130 nan 8.250 nan 0.000 0.386 97 E N 0.983 121.302 120.200 0.200 0.000 2.508 97 E HA -0.091 4.262 4.350 0.004 0.000 0.266 97 E C -0.728 175.971 176.600 0.166 0.000 1.010 97 E CA 0.737 57.291 56.400 0.256 0.000 0.955 97 E CB 0.560 30.360 29.700 0.167 0.000 0.946 97 E HN 0.311 nan 8.360 nan 0.000 0.454 98 Q N 2.070 121.960 119.800 0.150 0.000 2.421 98 Q HA 0.287 4.629 4.340 0.004 0.000 0.280 98 Q C -1.073 174.887 176.000 -0.068 0.000 1.085 98 Q CA -0.793 54.965 55.803 -0.075 0.000 0.807 98 Q CB 2.021 30.556 28.738 -0.338 0.000 1.405 98 Q HN 0.607 nan 8.270 nan 0.000 0.419 99 D N -0.593 119.687 120.400 -0.200 0.000 2.654 99 D HA 0.235 4.877 4.640 0.004 0.000 0.255 99 D C 0.732 176.747 176.300 -0.475 0.000 1.101 99 D CA -0.843 53.053 54.000 -0.173 0.000 1.116 99 D CB 0.566 41.322 40.800 -0.073 0.000 1.348 99 D HN 0.335 nan 8.370 nan 0.000 0.609 100 L N 0.428 121.479 121.223 -0.286 0.000 2.042 100 L HA -0.139 4.204 4.340 0.004 0.000 0.210 100 L C 1.410 178.106 176.870 -0.290 0.000 1.076 100 L CA 1.991 56.628 54.840 -0.339 0.000 0.749 100 L CB -1.137 40.881 42.059 -0.069 0.000 0.893 100 L HN 0.357 nan 8.230 nan 0.000 0.432 101 N N -0.565 118.025 118.700 -0.184 0.000 2.043 101 N HA -0.189 4.554 4.740 0.004 0.000 0.193 101 N C 1.873 177.283 175.510 -0.167 0.000 1.037 101 N CA 2.287 55.256 53.050 -0.134 0.000 0.851 101 N CB -0.878 37.557 38.487 -0.086 0.000 1.027 101 N HN 0.662 nan 8.380 nan 0.000 0.422 102 T N -1.641 112.785 114.554 -0.214 0.000 2.857 102 T HA 0.132 4.485 4.350 0.004 0.000 0.266 102 T C 2.004 176.535 174.700 -0.282 0.000 1.048 102 T CA 1.154 63.134 62.100 -0.201 0.000 1.139 102 T CB -0.381 68.383 68.868 -0.174 0.000 0.874 102 T HN 0.173 nan 8.240 nan 0.000 0.455 103 A N 1.402 123.923 122.820 -0.499 0.000 1.902 103 A HA 0.096 4.419 4.320 0.004 0.000 0.217 103 A C 2.373 179.851 177.584 -0.177 0.000 1.181 103 A CA 1.944 53.605 52.037 -0.627 0.000 0.623 103 A CB -0.787 17.259 19.000 -1.589 0.000 0.818 103 A HN 0.487 nan 8.150 nan 0.000 0.443 104 M N -0.524 119.021 119.600 -0.091 0.000 2.156 104 M HA -0.107 4.375 4.480 0.004 0.000 0.264 104 M C 2.215 178.474 176.300 -0.067 0.000 1.067 104 M CA 2.129 57.423 55.300 -0.009 0.000 1.131 104 M CB -0.535 32.055 32.600 -0.016 0.000 1.368 104 M HN 0.580 nan 8.290 nan 0.000 0.416 105 Q N -0.239 119.516 119.800 -0.075 0.000 2.084 105 Q HA -0.187 4.156 4.340 0.004 0.000 0.202 105 Q C 0.798 176.778 176.000 -0.035 0.000 0.978 105 Q CA 2.096 57.868 55.803 -0.051 0.000 0.844 105 Q CB -0.112 28.590 28.738 -0.059 0.000 0.898 105 Q HN 0.693 nan 8.270 nan 0.000 0.426 106 N N -0.518 118.157 118.700 -0.042 0.000 2.230 106 N HA 0.071 4.814 4.740 0.004 0.000 0.202 106 N C -0.714 174.836 175.510 0.067 0.000 1.119 106 N CA 0.232 53.301 53.050 0.031 0.000 0.851 106 N CB 0.906 39.438 38.487 0.075 0.000 0.990 106 N HN 0.013 nan 8.380 nan 0.000 0.497 107 S N 0.664 116.340 115.700 -0.040 0.000 3.524 107 S HA -0.146 4.327 4.470 0.004 0.000 0.377 107 S C -0.191 174.272 174.600 -0.227 0.000 0.949 107 S CA -0.195 57.965 58.200 -0.066 0.000 1.264 107 S CB -1.206 62.006 63.200 0.020 0.000 0.918 107 S HN 0.155 nan 8.310 nan 0.000 0.517 108 V N 4.626 124.241 119.914 -0.498 0.000 2.370 108 V HA 0.147 4.270 4.120 0.004 0.000 0.257 108 V C 1.571 177.100 176.094 -0.942 0.000 1.064 108 V CA -0.391 61.109 62.300 -1.333 0.000 0.975 108 V CB 0.923 32.001 31.823 -1.241 0.000 1.067 108 V HN 0.598 nan 8.190 nan 0.000 0.485 109 N N 5.137 123.186 118.700 -1.086 0.000 2.061 109 N HA -0.189 4.553 4.740 0.004 0.000 0.193 109 N C 1.776 177.241 175.510 -0.075 0.000 1.030 109 N CA 2.006 54.902 53.050 -0.257 0.000 0.856 109 N CB -0.184 38.323 38.487 0.033 0.000 1.023 109 N HN 0.924 nan 8.380 nan 0.000 0.424 110 W N 0.125 121.275 121.300 -0.249 0.000 2.402 110 W HA -0.138 4.524 4.660 0.004 0.000 0.286 110 W C 1.859 178.375 176.519 -0.007 0.000 1.221 110 W CA 0.246 57.563 57.345 -0.046 0.000 1.257 110 W CB -1.353 28.094 29.460 -0.023 0.000 1.120 110 W HN 0.059 nan 8.180 nan 0.000 0.551 111 Y N 1.365 121.186 120.300 -0.799 0.000 2.128 111 Y HA -0.252 4.301 4.550 0.004 0.000 0.284 111 Y C 2.321 177.902 175.900 -0.532 0.000 1.154 111 Y CA 2.736 60.345 58.100 -0.818 0.000 1.149 111 Y CB -1.120 36.589 38.460 -1.252 0.000 0.976 111 Y HN -0.184 nan 8.280 nan 0.000 0.505 112 F N 0.302 120.217 119.950 -0.058 0.000 2.325 112 F HA -0.053 4.477 4.527 0.005 0.000 0.299 112 F C 2.212 178.006 175.800 -0.010 0.000 1.090 112 F CA 1.352 59.305 58.000 -0.078 0.000 1.392 112 F CB -0.479 38.458 39.000 -0.104 0.000 1.053 112 F HN 0.060 nan 8.300 nan 0.000 0.521 113 E N -0.027 120.334 120.200 0.269 0.000 2.110 113 E HA -0.206 4.146 4.350 0.004 0.000 0.193 113 E C 2.172 178.874 176.600 0.171 0.000 0.988 113 E CA 0.874 57.455 56.400 0.300 0.000 0.804 113 E CB -0.096 29.792 29.700 0.313 0.000 0.745 113 E HN 0.141 nan 8.360 nan 0.000 0.458 114 R N 0.537 121.094 120.500 0.095 0.000 2.096 114 R HA -0.070 4.272 4.340 0.004 0.000 0.235 114 R C 2.082 178.357 176.300 -0.042 0.000 1.127 114 R CA 1.002 57.123 56.100 0.034 0.000 0.968 114 R CB -0.238 30.075 30.300 0.021 0.000 0.861 114 R HN 0.204 nan 8.270 nan 0.000 0.440 115 I N -0.848 119.642 120.570 -0.133 0.000 2.179 115 I HA -0.281 3.892 4.170 0.004 0.000 0.242 115 I C 2.303 178.431 176.117 0.017 0.000 1.088 115 I CA 1.457 62.692 61.300 -0.109 0.000 1.357 115 I CB -0.399 37.501 38.000 -0.167 0.000 1.051 115 I HN 0.191 nan 8.210 nan 0.000 0.409 116 S N 0.461 116.202 115.700 0.069 0.000 2.368 116 S HA -0.206 4.267 4.470 0.004 0.000 0.224 116 S C 1.686 176.369 174.600 0.139 0.000 1.029 116 S CA 1.537 59.821 58.200 0.141 0.000 0.988 116 S CB -0.311 63.009 63.200 0.199 0.000 0.838 116 S HN 0.352 nan 8.310 nan 0.000 0.462 117 D N 1.249 121.720 120.400 0.118 0.000 2.190 117 D HA -0.111 4.531 4.640 0.004 0.000 0.200 117 D C 1.939 178.300 176.300 0.101 0.000 0.992 117 D CA 1.108 55.170 54.000 0.105 0.000 0.854 117 D CB -0.280 40.575 40.800 0.093 0.000 0.936 117 D HN 0.610 nan 8.370 nan 0.000 0.462 118 Q N -0.482 119.365 119.800 0.078 0.000 2.425 118 Q HA 0.146 4.488 4.340 0.004 0.000 0.204 118 Q C 0.386 176.425 176.000 0.066 0.000 0.933 118 Q CA 0.139 55.976 55.803 0.057 0.000 0.939 118 Q CB 0.950 29.697 28.738 0.016 0.000 1.044 118 Q HN 0.313 nan 8.270 nan 0.000 0.513 119 I N 3.010 123.656 120.570 0.128 0.000 2.315 119 I HA 0.206 4.379 4.170 0.004 0.000 0.291 119 I C -2.202 174.080 176.117 0.276 0.000 1.006 119 I CA -2.458 58.929 61.300 0.144 0.000 1.265 119 I CB 1.144 39.282 38.000 0.229 0.000 1.387 119 I HN -0.175 nan 8.210 nan 0.000 0.475 120 P HA 0.045 nan 4.420 nan 0.000 0.268 120 P C 0.493 177.849 177.300 0.093 0.000 1.205 120 P CA -0.331 62.858 63.100 0.149 0.000 0.771 120 P CB 0.831 32.572 31.700 0.068 0.000 0.858 121 K N 2.618 122.901 120.400 -0.194 0.000 2.089 121 K HA -0.244 4.079 4.320 0.004 0.000 0.210 121 K C 1.389 177.791 176.600 -0.331 0.000 1.048 121 K CA 1.686 57.527 56.287 -0.742 0.000 0.926 121 K CB -0.177 31.844 32.500 -0.799 0.000 0.714 121 K HN 0.375 nan 8.250 nan 0.000 0.448 122 N N -0.067 118.534 118.700 -0.164 0.000 2.166 122 N HA -0.205 4.537 4.740 0.004 0.000 0.186 122 N C 1.628 177.093 175.510 -0.074 0.000 1.019 122 N CA 1.192 54.176 53.050 -0.111 0.000 0.856 122 N CB -0.487 37.960 38.487 -0.066 0.000 0.993 122 N HN 0.361 nan 8.380 nan 0.000 0.426 123 Y N 2.008 122.228 120.300 -0.134 0.000 2.163 123 Y HA -0.163 4.390 4.550 0.004 0.000 0.288 123 Y C 2.290 178.067 175.900 -0.204 0.000 1.136 123 Y CA 1.718 59.730 58.100 -0.146 0.000 1.147 123 Y CB -0.573 37.819 38.460 -0.114 0.000 0.987 123 Y HN -0.051 nan 8.280 nan 0.000 0.509 124 T N 0.952 115.461 114.554 -0.075 0.000 2.708 124 T HA -0.208 4.145 4.350 0.004 0.000 0.266 124 T C 2.130 176.700 174.700 -0.215 0.000 1.037 124 T CA 1.521 63.525 62.100 -0.160 0.000 1.146 124 T CB -0.866 68.101 68.868 0.164 0.000 0.865 124 T HN 0.514 nan 8.240 nan 0.000 0.435 125 A N 1.366 124.067 122.820 -0.199 0.000 1.917 125 A HA -0.179 4.144 4.320 0.004 0.000 0.219 125 A C 2.553 180.038 177.584 -0.165 0.000 1.182 125 A CA 2.259 54.196 52.037 -0.168 0.000 0.633 125 A CB -1.315 17.584 19.000 -0.168 0.000 0.819 125 A HN 0.489 nan 8.150 nan 0.000 0.448 126 T N -0.306 114.111 114.554 -0.228 0.000 2.821 126 T HA -0.117 4.235 4.350 0.004 0.000 0.267 126 T C 2.097 176.656 174.700 -0.235 0.000 1.046 126 T CA 1.462 63.426 62.100 -0.226 0.000 1.139 126 T CB -0.196 68.513 68.868 -0.266 0.000 0.871 126 T HN 0.455 nan 8.240 nan 0.000 0.454 127 Q N 0.818 120.392 119.800 -0.376 0.000 2.079 127 Q HA 0.110 4.452 4.340 0.004 0.000 0.200 127 Q C 2.494 178.503 176.000 0.015 0.000 0.974 127 Q CA 0.959 56.614 55.803 -0.247 0.000 0.840 127 Q CB -0.610 27.747 28.738 -0.634 0.000 0.898 127 Q HN 0.483 nan 8.270 nan 0.000 0.430 128 L N 0.551 121.777 121.223 0.005 0.000 2.141 128 L HA -0.148 4.195 4.340 0.004 0.000 0.209 128 L C 2.550 179.469 176.870 0.082 0.000 1.094 128 L CA 1.124 56.027 54.840 0.105 0.000 0.763 128 L CB -0.477 41.635 42.059 0.088 0.000 0.908 128 L HN 0.226 nan 8.230 nan 0.000 0.437 129 K N 0.435 120.844 120.400 0.014 0.000 2.026 129 K HA -0.215 4.108 4.320 0.004 0.000 0.208 129 K C 2.137 178.751 176.600 0.025 0.000 1.048 129 K CA 1.461 57.752 56.287 0.007 0.000 0.929 129 K CB 0.017 32.498 32.500 -0.032 0.000 0.713 129 K HN 0.305 nan 8.250 nan 0.000 0.439 130 Q N 0.198 120.012 119.800 0.025 0.000 2.119 130 Q HA -0.089 4.254 4.340 0.004 0.000 0.201 130 Q C 2.021 178.084 176.000 0.104 0.000 0.972 130 Q CA 1.300 57.134 55.803 0.051 0.000 0.847 130 Q CB 0.047 28.811 28.738 0.044 0.000 0.903 130 Q HN 0.330 nan 8.270 nan 0.000 0.433 131 L N 0.157 121.472 121.223 0.152 0.000 2.492 131 L HA 0.007 4.349 4.340 0.004 0.000 0.223 131 L C -0.246 176.683 176.870 0.099 0.000 1.132 131 L CA 0.075 55.020 54.840 0.175 0.000 0.850 131 L CB -0.337 41.876 42.059 0.257 0.000 0.966 131 L HN 0.305 nan 8.230 nan 0.000 0.454 132 N N -1.198 117.549 118.700 0.078 0.000 2.714 132 N HA -0.301 4.441 4.740 0.004 0.000 0.253 132 N C -0.290 175.218 175.510 -0.005 0.000 1.024 132 N CA 0.205 53.278 53.050 0.038 0.000 0.726 132 N CB -1.384 37.114 38.487 0.019 0.000 0.908 132 N HN 0.308 nan 8.380 nan 0.000 0.542 133 Y N 1.417 121.682 120.300 -0.058 0.000 2.594 133 Y HA 0.318 4.871 4.550 0.005 0.000 0.344 133 Y C 1.477 177.331 175.900 -0.078 0.000 1.185 133 Y CA 1.013 59.048 58.100 -0.107 0.000 1.565 133 Y CB -0.441 37.960 38.460 -0.098 0.000 1.415 133 Y HN 0.449 nan 8.280 nan 0.000 0.488 134 G N 4.213 112.873 108.800 -0.233 0.000 2.566 134 G HA2 -0.483 3.479 3.960 0.004 0.000 0.280 134 G HA3 -0.483 3.479 3.960 0.004 0.000 0.280 134 G C 0.844 175.755 174.900 0.017 0.000 1.225 134 G CA 0.545 45.559 45.100 -0.144 0.000 0.966 134 G HN 0.826 nan 8.290 nan 0.000 0.560 135 N N 1.137 119.873 118.700 0.059 0.000 2.494 135 N HA -0.006 4.736 4.740 0.004 0.000 0.182 135 N C 1.049 176.606 175.510 0.078 0.000 1.076 135 N CA 1.507 54.602 53.050 0.075 0.000 0.908 135 N CB -0.293 38.243 38.487 0.082 0.000 0.967 135 N HN 1.050 nan 8.380 nan 0.000 0.449 136 K N -1.270 119.198 120.400 0.114 0.000 3.088 136 K HA -0.215 4.108 4.320 0.004 0.000 0.273 136 K C -0.662 175.963 176.600 0.042 0.000 1.111 136 K CA 0.704 57.047 56.287 0.093 0.000 0.803 136 K CB -1.994 30.541 32.500 0.058 0.000 1.226 136 K HN 0.311 nan 8.250 nan 0.000 0.485 137 N N 1.445 120.181 118.700 0.059 0.000 2.437 137 N HA 0.168 4.910 4.740 0.004 0.000 0.243 137 N C 0.650 176.173 175.510 0.021 0.000 1.041 137 N CA -0.183 52.889 53.050 0.037 0.000 0.940 137 N CB 0.581 39.106 38.487 0.062 0.000 1.133 137 N HN 0.186 nan 8.380 nan 0.000 0.506 138 L N 2.391 123.582 121.223 -0.053 0.000 2.492 138 L HA 0.195 4.537 4.340 0.004 0.000 0.223 138 L C 1.655 178.538 176.870 0.021 0.000 1.132 138 L CA 0.358 55.115 54.840 -0.138 0.000 0.850 138 L CB -0.768 41.139 42.059 -0.252 0.000 0.966 138 L HN 0.733 nan 8.230 nan 0.000 0.454 139 G N 1.094 109.920 108.800 0.043 0.000 2.596 139 G HA2 -0.429 3.534 3.960 0.004 0.000 0.295 139 G HA3 -0.429 3.534 3.960 0.004 0.000 0.295 139 G C 0.849 175.810 174.900 0.102 0.000 1.240 139 G CA 0.590 45.737 45.100 0.079 0.000 0.985 139 G HN 0.419 nan 8.290 nan 0.000 0.555 140 S N -0.922 114.853 115.700 0.125 0.000 2.603 140 S HA 0.143 4.616 4.470 0.004 0.000 0.229 140 S C 1.092 175.835 174.600 0.238 0.000 0.972 140 S CA 1.316 59.600 58.200 0.141 0.000 0.935 140 S CB -0.296 62.966 63.200 0.103 0.000 0.769 140 S HN 2.032 nan 8.310 nan 0.000 0.536 141 Y N 1.049 121.414 120.300 0.109 0.000 3.389 141 Y HA -0.319 4.233 4.550 0.004 0.000 0.213 141 Y C 0.650 176.725 175.900 0.292 0.000 1.272 141 Y CA 0.462 58.672 58.100 0.183 0.000 1.444 141 Y CB -1.333 37.163 38.460 0.060 0.000 1.445 141 Y HN 0.250 nan 8.280 nan 0.000 0.583 142 K N -0.031 120.472 120.400 0.173 0.000 4.310 142 K HA 0.348 4.670 4.320 0.004 0.000 0.185 142 K C 1.010 177.539 176.600 -0.118 0.000 1.134 142 K CA 0.462 56.767 56.287 0.029 0.000 1.860 142 K CB -0.643 31.865 32.500 0.013 0.000 2.614 142 K HN 0.197 nan 8.250 nan 0.000 0.570 143 S N 1.947 117.426 115.700 -0.368 0.000 3.965 143 S HA 0.087 4.560 4.470 0.004 0.000 0.195 143 S C 1.100 175.111 174.600 -0.983 0.000 1.449 143 S CA -0.613 56.918 58.200 -1.115 0.000 0.965 143 S CB -1.132 61.521 63.200 -0.911 0.000 1.459 143 S HN 0.444 nan 8.310 nan 0.000 0.476 144 Y N 0.023 120.077 120.300 -0.411 0.000 2.483 144 Y HA 0.047 4.600 4.550 0.004 0.000 0.291 144 Y C 1.460 177.307 175.900 -0.089 0.000 1.143 144 Y CA -0.016 58.017 58.100 -0.111 0.000 1.289 144 Y CB -1.001 37.517 38.460 0.096 0.000 0.983 144 Y HN 0.786 nan 8.280 nan 0.000 0.556 145 W N -1.058 119.976 121.300 -0.443 0.000 3.197 145 W HA 0.418 5.080 4.660 0.004 0.000 0.274 145 W C 0.003 176.460 176.519 -0.104 0.000 1.297 145 W CA -0.608 56.522 57.345 -0.359 0.000 1.662 145 W CB -0.035 29.021 29.460 -0.673 0.000 1.106 145 W HN -0.209 nan 8.180 nan 0.000 0.663 146 M N 3.006 122.291 119.600 -0.524 0.000 2.103 146 M HA 0.175 4.658 4.480 0.004 0.000 0.350 146 M C 0.303 176.546 176.300 -0.094 0.000 1.100 146 M CA -0.614 54.527 55.300 -0.265 0.000 1.042 146 M CB 0.160 32.527 32.600 -0.388 0.000 1.368 146 M HN 0.085 nan 8.290 nan 0.000 0.404 147 E N 1.350 121.574 120.200 0.040 0.000 2.199 147 E HA -0.244 4.108 4.350 0.004 0.000 0.208 147 E C -0.382 176.249 176.600 0.051 0.000 1.310 147 E CA 1.080 57.528 56.400 0.080 0.000 0.709 147 E CB -0.793 28.957 29.700 0.084 0.000 1.127 147 E HN 0.833 nan 8.360 nan 0.000 0.354 148 D N -1.928 118.503 120.400 0.051 0.000 3.719 148 D HA 0.282 4.924 4.640 0.004 0.000 0.236 148 D C 1.240 177.594 176.300 0.091 0.000 1.496 148 D CA 0.666 54.697 54.000 0.052 0.000 1.057 148 D CB -0.158 40.648 40.800 0.010 0.000 1.296 148 D HN -0.066 nan 8.370 nan 0.000 0.627 149 S N -0.352 115.414 115.700 0.110 0.000 2.395 149 S HA 0.047 4.520 4.470 0.004 0.000 0.225 149 S C 0.885 175.563 174.600 0.130 0.000 1.027 149 S CA 0.085 58.353 58.200 0.113 0.000 0.965 149 S CB -0.173 63.094 63.200 0.111 0.000 0.812 149 S HN 0.338 nan 8.310 nan 0.000 0.482 150 L N 2.636 123.962 121.223 0.172 0.000 2.367 150 L HA 0.493 4.835 4.340 0.004 0.000 0.275 150 L C -0.555 176.425 176.870 0.183 0.000 1.129 150 L CA 0.252 55.203 54.840 0.184 0.000 0.839 150 L CB 0.407 42.604 42.059 0.230 0.000 1.133 150 L HN 0.175 nan 8.230 nan 0.000 0.453 151 K N 6.115 126.618 120.400 0.171 0.000 2.502 151 K HA 0.640 4.962 4.320 0.004 0.000 0.257 151 K C -1.493 175.151 176.600 0.074 0.000 0.938 151 K CA -0.716 55.660 56.287 0.148 0.000 0.819 151 K CB 2.726 35.285 32.500 0.098 0.000 1.333 151 K HN 0.628 nan 8.250 nan 0.000 0.434 152 I N 0.665 121.260 120.570 0.041 0.000 2.913 152 I HA 0.302 4.474 4.170 0.004 0.000 0.302 152 I C -0.835 175.294 176.117 0.019 0.000 1.246 152 I CA -0.418 60.795 61.300 -0.144 0.000 1.010 152 I CB 2.326 40.015 38.000 -0.519 0.000 1.259 152 I HN 0.858 nan 8.210 nan 0.000 0.434 153 S N 4.016 119.678 115.700 -0.064 0.000 2.693 153 S HA 0.302 4.775 4.470 0.004 0.000 0.276 153 S C 0.668 175.379 174.600 0.184 0.000 1.192 153 S CA -0.490 57.760 58.200 0.084 0.000 0.994 153 S CB 1.471 64.676 63.200 0.009 0.000 1.012 153 S HN 0.839 nan 8.310 nan 0.000 0.550 154 N N -0.551 118.342 118.700 0.321 0.000 2.120 154 N HA -0.134 4.608 4.740 0.004 0.000 0.188 154 N C 1.706 177.331 175.510 0.191 0.000 1.024 154 N CA 1.061 54.352 53.050 0.402 0.000 0.852 154 N CB -0.262 38.457 38.487 0.387 0.000 1.003 154 N HN 0.592 nan 8.380 nan 0.000 0.424 155 L N 1.985 123.274 121.223 0.111 0.000 2.017 155 L HA -0.124 4.219 4.340 0.004 0.000 0.208 155 L C 1.883 178.689 176.870 -0.108 0.000 1.073 155 L CA 1.758 56.622 54.840 0.040 0.000 0.745 155 L CB -0.661 41.436 42.059 0.063 0.000 0.894 155 L HN 0.154 nan 8.230 nan 0.000 0.432 156 E N -1.088 118.926 120.200 -0.310 0.000 2.110 156 E HA -0.243 4.110 4.350 0.004 0.000 0.193 156 E C 2.149 178.566 176.600 -0.305 0.000 0.988 156 E CA 1.119 57.228 56.400 -0.486 0.000 0.804 156 E CB -0.108 29.172 29.700 -0.701 0.000 0.745 156 E HN 0.592 nan 8.360 nan 0.000 0.458 157 Q N 0.142 119.811 119.800 -0.219 0.000 2.135 157 Q HA -0.153 4.189 4.340 0.004 0.000 0.204 157 Q C 2.387 178.381 176.000 -0.011 0.000 0.981 157 Q CA 1.176 56.869 55.803 -0.184 0.000 0.856 157 Q CB -0.078 28.539 28.738 -0.203 0.000 0.902 157 Q HN 0.251 nan 8.270 nan 0.000 0.425 158 V N 0.943 120.887 119.914 0.049 0.000 2.283 158 V HA -0.222 3.901 4.120 0.004 0.000 0.243 158 V C 2.319 178.432 176.094 0.032 0.000 1.039 158 V CA 1.320 63.700 62.300 0.133 0.000 1.016 158 V CB -0.493 31.474 31.823 0.240 0.000 0.650 158 V HN 0.246 nan 8.190 nan 0.000 0.449 159 I N -0.122 120.442 120.570 -0.010 0.000 2.163 159 I HA -0.225 3.947 4.170 0.004 0.000 0.243 159 I C 2.415 178.460 176.117 -0.119 0.000 1.085 159 I CA 1.379 62.629 61.300 -0.083 0.000 1.347 159 I CB -0.526 37.412 38.000 -0.103 0.000 1.044 159 I HN 0.134 nan 8.210 nan 0.000 0.408 160 V N 0.646 120.504 119.914 -0.093 0.000 2.295 160 V HA -0.332 3.791 4.120 0.004 0.000 0.246 160 V C 2.235 178.397 176.094 0.112 0.000 1.049 160 V CA 2.153 64.441 62.300 -0.020 0.000 1.024 160 V CB -0.695 31.071 31.823 -0.095 0.000 0.648 160 V HN 0.399 nan 8.190 nan 0.000 0.447 161 F N 0.732 120.648 119.950 -0.058 0.000 2.113 161 F HA -0.187 4.342 4.527 0.004 0.000 0.297 161 F C 2.690 178.269 175.800 -0.369 0.000 1.103 161 F CA 1.864 59.809 58.000 -0.090 0.000 1.248 161 F CB -0.074 38.905 39.000 -0.035 0.000 0.999 161 F HN 0.000 nan 8.300 nan 0.000 0.475 162 K N 0.941 120.936 120.400 -0.676 0.000 2.032 162 K HA -0.240 4.083 4.320 0.004 0.000 0.209 162 K C 1.569 177.762 176.600 -0.678 0.000 1.048 162 K CA 1.859 57.346 56.287 -1.334 0.000 0.927 162 K CB -0.595 31.238 32.500 -1.111 0.000 0.712 162 K HN 0.283 nan 8.250 nan 0.000 0.441 163 N N 1.000 119.485 118.700 -0.358 0.000 2.142 163 N HA -0.154 4.589 4.740 0.004 0.000 0.186 163 N C 1.811 177.261 175.510 -0.100 0.000 1.023 163 N CA 1.369 54.309 53.050 -0.184 0.000 0.852 163 N CB -0.317 38.114 38.487 -0.093 0.000 0.998 163 N HN 0.306 nan 8.380 nan 0.000 0.424 164 M N -0.224 119.348 119.600 -0.046 0.000 2.108 164 M HA -0.133 4.350 4.480 0.004 0.000 0.261 164 M C 1.375 177.624 176.300 -0.085 0.000 1.066 164 M CA 1.438 56.745 55.300 0.013 0.000 1.107 164 M CB 0.092 32.703 32.600 0.019 0.000 1.356 164 M HN 0.006 nan 8.290 nan 0.000 0.406 165 M N -0.571 118.890 119.600 -0.231 0.000 2.334 165 M HA -0.014 4.469 4.480 0.004 0.000 0.266 165 M C 1.693 177.871 176.300 -0.204 0.000 1.082 165 M CA 1.232 56.373 55.300 -0.266 0.000 1.141 165 M CB -0.938 31.385 32.600 -0.462 0.000 1.380 165 M HN 0.223 nan 8.290 nan 0.000 0.440 166 E N 0.004 120.070 120.200 -0.224 0.000 2.340 166 E HA 0.125 4.477 4.350 0.004 0.000 0.198 166 E C 0.556 177.106 176.600 -0.082 0.000 0.961 166 E CA 0.131 56.440 56.400 -0.152 0.000 0.905 166 E CB 0.182 29.776 29.700 -0.178 0.000 0.884 166 E HN 0.555 nan 8.360 nan 0.000 0.491 167 Q N 1.462 121.221 119.800 -0.068 0.000 2.392 167 Q HA 0.062 4.404 4.340 0.004 0.000 0.262 167 Q C 0.290 176.290 176.000 -0.000 0.000 1.003 167 Q CA -0.154 55.635 55.803 -0.024 0.000 0.888 167 Q CB 0.355 29.088 28.738 -0.008 0.000 1.260 167 Q HN -0.096 nan 8.270 nan 0.000 0.435 168 N N 2.914 121.616 118.700 0.004 0.000 2.819 168 N HA -0.030 4.713 4.740 0.004 0.000 0.284 168 N C -1.142 174.380 175.510 0.020 0.000 1.196 168 N CA 0.126 53.182 53.050 0.010 0.000 1.114 168 N CB -0.458 38.032 38.487 0.007 0.000 1.437 168 N HN 0.639 nan 8.380 nan 0.000 0.518 169 N N -0.557 118.160 118.700 0.030 0.000 3.091 169 N HA 0.146 4.888 4.740 0.004 0.000 0.329 169 N C 0.719 176.227 175.510 -0.004 0.000 1.430 169 N CA -0.718 52.352 53.050 0.032 0.000 0.755 169 N CB 0.434 38.962 38.487 0.068 0.000 1.626 169 N HN 0.269 nan 8.380 nan 0.000 0.614 170 H N -0.415 118.564 119.070 -0.152 0.000 2.547 170 H HA 0.165 4.723 4.556 0.004 0.000 0.266 170 H C -0.660 174.501 175.328 -0.278 0.000 0.988 170 H CA -0.254 55.654 56.048 -0.233 0.000 1.147 170 H CB -0.231 29.346 29.762 -0.309 0.000 1.365 170 H HN 0.334 nan 8.280 nan 0.000 0.589 171 F N 3.009 122.731 119.950 -0.379 0.000 2.438 171 F HA 0.128 4.657 4.527 0.004 0.000 0.356 171 F C 1.103 176.858 175.800 -0.075 0.000 1.099 171 F CA -0.722 57.133 58.000 -0.242 0.000 1.185 171 F CB 1.036 39.905 39.000 -0.217 0.000 1.115 171 F HN 0.093 nan 8.300 nan 0.000 0.526 172 S N 2.808 118.600 115.700 0.153 0.000 2.568 172 S HA 0.044 4.516 4.470 0.004 0.000 0.282 172 S C 1.251 175.898 174.600 0.077 0.000 1.338 172 S CA -0.720 57.540 58.200 0.100 0.000 1.045 172 S CB 1.032 64.289 63.200 0.096 0.000 0.873 172 S HN 0.855 nan 8.310 nan 0.000 0.516 173 K N 1.962 122.390 120.400 0.048 0.000 2.063 173 K HA -0.164 4.158 4.320 0.004 0.000 0.208 173 K C 2.020 178.634 176.600 0.022 0.000 1.048 173 K CA 1.635 57.938 56.287 0.026 0.000 0.928 173 K CB -0.222 32.288 32.500 0.018 0.000 0.713 173 K HN 0.687 nan 8.250 nan 0.000 0.442 174 K N -0.151 120.265 120.400 0.028 0.000 2.044 174 K HA -0.183 4.140 4.320 0.004 0.000 0.210 174 K C 2.183 178.796 176.600 0.021 0.000 1.049 174 K CA 1.479 57.778 56.287 0.020 0.000 0.927 174 K CB -0.215 32.295 32.500 0.017 0.000 0.713 174 K HN 0.190 nan 8.250 nan 0.000 0.443 175 A N 1.953 124.797 122.820 0.039 0.000 1.873 175 A HA -0.175 4.148 4.320 0.004 0.000 0.215 175 A C 1.995 179.579 177.584 -0.001 0.000 1.186 175 A CA 1.482 53.541 52.037 0.036 0.000 0.616 175 A CB -0.316 18.739 19.000 0.092 0.000 0.823 175 A HN 0.199 nan 8.150 nan 0.000 0.442 176 K N -0.459 119.938 120.400 -0.005 0.000 2.063 176 K HA -0.224 4.099 4.320 0.004 0.000 0.208 176 K C 2.037 178.622 176.600 -0.026 0.000 1.048 176 K CA 1.773 58.035 56.287 -0.042 0.000 0.928 176 K CB -0.286 32.186 32.500 -0.047 0.000 0.713 176 K HN 0.598 nan 8.250 nan 0.000 0.442 177 N N 0.860 119.556 118.700 -0.006 0.000 2.188 177 N HA -0.217 4.526 4.740 0.004 0.000 0.184 177 N C 1.908 177.431 175.510 0.023 0.000 1.018 177 N CA 1.270 54.326 53.050 0.010 0.000 0.858 177 N CB 0.085 38.580 38.487 0.014 0.000 0.989 177 N HN 0.188 nan 8.380 nan 0.000 0.426 178 Q N -0.567 119.241 119.800 0.013 0.000 2.123 178 Q HA -0.094 4.248 4.340 0.004 0.000 0.199 178 Q C 1.973 177.981 176.000 0.013 0.000 0.966 178 Q CA 0.928 56.739 55.803 0.013 0.000 0.845 178 Q CB -0.099 28.642 28.738 0.005 0.000 0.907 178 Q HN 0.441 nan 8.270 nan 0.000 0.439 179 L N 0.243 121.464 121.223 -0.003 0.000 2.017 179 L HA -0.136 4.206 4.340 0.004 0.000 0.208 179 L C 2.202 179.099 176.870 0.046 0.000 1.073 179 L CA 1.946 56.778 54.840 -0.014 0.000 0.745 179 L CB -0.729 41.288 42.059 -0.071 0.000 0.894 179 L HN 0.085 nan 8.230 nan 0.000 0.432 180 S N -0.731 115.011 115.700 0.069 0.000 2.359 180 S HA -0.204 4.268 4.470 0.004 0.000 0.224 180 S C 2.017 176.773 174.600 0.260 0.000 1.035 180 S CA 1.545 59.826 58.200 0.135 0.000 1.018 180 S CB -0.417 62.804 63.200 0.036 0.000 0.876 180 S HN 0.591 nan 8.310 nan 0.000 0.448 181 S N 1.442 117.241 115.700 0.164 0.000 2.383 181 S HA -0.126 4.347 4.470 0.004 0.000 0.229 181 S C 2.252 176.902 174.600 0.083 0.000 1.030 181 S CA 1.380 59.660 58.200 0.133 0.000 1.002 181 S CB -0.425 62.815 63.200 0.067 0.000 0.829 181 S HN 0.778 nan 8.310 nan 0.000 0.467 182 S N 0.969 116.703 115.700 0.057 0.000 2.474 182 S HA 0.110 4.582 4.470 0.004 0.000 0.235 182 S C 1.421 176.034 174.600 0.022 0.000 0.997 182 S CA 0.588 58.796 58.200 0.013 0.000 0.949 182 S CB -0.340 62.855 63.200 -0.008 0.000 0.766 182 S HN 0.468 nan 8.310 nan 0.000 0.517 183 L N 0.522 121.800 121.223 0.092 0.000 2.640 183 L HA 0.445 4.787 4.340 0.004 0.000 0.230 183 L C 0.338 177.257 176.870 0.083 0.000 1.123 183 L CA -0.384 54.517 54.840 0.102 0.000 0.900 183 L CB 0.116 42.275 42.059 0.166 0.000 1.146 183 L HN 0.283 nan 8.230 nan 0.000 0.484 184 L N 0.617 121.838 121.223 -0.004 0.000 2.477 184 L HA 0.049 4.391 4.340 0.004 0.000 0.272 184 L C 0.695 177.437 176.870 -0.214 0.000 1.157 184 L CA 0.971 55.598 54.840 -0.354 0.000 0.889 184 L CB 0.553 42.407 42.059 -0.342 0.000 1.158 184 L HN 0.040 nan 8.230 nan 0.000 0.473 185 I N 2.876 123.316 120.570 -0.218 0.000 3.194 185 I HA 0.199 4.371 4.170 0.004 0.000 0.271 185 I C 0.492 176.542 176.117 -0.111 0.000 1.150 185 I CA 0.032 61.279 61.300 -0.088 0.000 1.440 185 I CB 0.130 38.152 38.000 0.035 0.000 1.276 185 I HN 0.542 nan 8.210 nan 0.000 0.457 186 K N 1.453 121.765 120.400 -0.147 0.000 2.464 186 K HA 0.474 4.796 4.320 0.004 0.000 0.253 186 K C -1.165 175.281 176.600 -0.258 0.000 0.933 186 K CA -0.669 55.523 56.287 -0.158 0.000 0.801 186 K CB 2.312 34.776 32.500 -0.060 0.000 1.271 186 K HN -0.200 nan 8.250 nan 0.000 0.430 187 K N 2.666 122.900 120.400 -0.277 0.000 2.501 187 K HA 0.404 4.726 4.320 0.004 0.000 0.252 187 K C -1.559 174.856 176.600 -0.308 0.000 0.934 187 K CA -0.511 55.599 56.287 -0.295 0.000 0.797 187 K CB 1.685 34.063 32.500 -0.203 0.000 1.270 187 K HN 0.763 nan 8.250 nan 0.000 0.431 188 N N 0.549 119.034 118.700 -0.360 0.000 3.344 188 N HA 0.081 4.824 4.740 0.004 0.000 0.296 188 N C -0.521 174.868 175.510 -0.203 0.000 1.571 188 N CA -0.601 52.278 53.050 -0.285 0.000 0.844 188 N CB 1.323 39.583 38.487 -0.377 0.000 1.718 188 N HN 0.534 nan 8.380 nan 0.000 0.589 189 E N 0.415 120.533 120.200 -0.138 0.000 2.268 189 E HA -0.056 4.297 4.350 0.004 0.000 0.195 189 E C 0.662 177.228 176.600 -0.057 0.000 0.995 189 E CA 1.300 57.651 56.400 -0.080 0.000 0.836 189 E CB 0.075 29.742 29.700 -0.054 0.000 0.763 189 E HN 0.338 nan 8.360 nan 0.000 0.491 190 K N -0.749 119.620 120.400 -0.051 0.000 2.242 190 K HA 0.118 4.441 4.320 0.004 0.000 0.200 190 K C -0.156 176.544 176.600 0.167 0.000 1.050 190 K CA 0.617 56.942 56.287 0.062 0.000 0.981 190 K CB 0.267 32.865 32.500 0.163 0.000 0.795 190 K HN 0.279 nan 8.250 nan 0.000 0.477 191 Y N -2.237 118.051 120.300 -0.021 0.000 2.741 191 Y HA 0.488 5.041 4.550 0.005 0.000 0.339 191 Y C -1.882 174.011 175.900 -0.011 0.000 1.226 191 Y CA -1.452 56.649 58.100 0.001 0.000 1.072 191 Y CB 1.184 39.651 38.460 0.012 0.000 1.331 191 Y HN -0.269 nan 8.280 nan 0.000 0.453 192 E N 1.760 122.085 120.200 0.209 0.000 2.216 192 E HA 0.518 4.871 4.350 0.004 0.000 0.260 192 E C -2.143 174.542 176.600 0.142 0.000 0.880 192 E CA -0.891 55.536 56.400 0.045 0.000 0.765 192 E CB 2.089 31.852 29.700 0.105 0.000 1.174 192 E HN 0.673 nan 8.360 nan 0.000 0.417 193 L N 4.733 125.969 121.223 0.021 0.000 2.313 193 L HA 0.518 4.861 4.340 0.004 0.000 0.283 193 L C -1.867 174.887 176.870 -0.192 0.000 1.013 193 L CA -0.298 54.615 54.840 0.120 0.000 0.816 193 L CB 0.593 42.835 42.059 0.306 0.000 1.236 193 L HN 0.464 nan 8.230 nan 0.000 0.419 194 Y N 3.603 123.827 120.300 -0.126 0.000 2.485 194 Y HA 0.895 5.447 4.550 0.004 0.000 0.345 194 Y C 0.653 176.484 175.900 -0.114 0.000 0.998 194 Y CA -0.242 57.716 58.100 -0.236 0.000 1.059 194 Y CB 2.483 40.510 38.460 -0.722 0.000 1.234 194 Y HN 0.799 nan 8.280 nan 0.000 0.461 195 G N 1.628 110.472 108.800 0.073 0.000 2.322 195 G HA2 0.471 4.434 3.960 0.004 0.000 0.295 195 G HA3 0.471 4.434 3.960 0.004 0.000 0.295 195 G C -2.400 172.424 174.900 -0.127 0.000 1.369 195 G CA -1.041 43.926 45.100 -0.222 0.000 0.821 195 G HN 0.421 nan 8.290 nan 0.000 0.536 196 K N 0.173 120.376 120.400 -0.328 0.000 2.513 196 K HA 0.710 5.032 4.320 0.004 0.000 0.251 196 K C 0.237 176.886 176.600 0.082 0.000 0.939 196 K CA -0.133 56.102 56.287 -0.086 0.000 0.793 196 K CB 1.591 33.955 32.500 -0.227 0.000 1.241 196 K HN 0.983 nan 8.250 nan 0.000 0.431 197 T N -0.164 114.545 114.554 0.259 0.000 2.882 197 T HA 0.783 5.136 4.350 0.004 0.000 0.287 197 T C 0.384 175.204 174.700 0.200 0.000 1.014 197 T CA -0.512 61.774 62.100 0.310 0.000 1.049 197 T CB 1.427 70.431 68.868 0.227 0.000 1.001 197 T HN 0.602 nan 8.240 nan 0.000 0.525 198 G N 0.020 108.998 108.800 0.297 0.000 2.719 198 G HA2 0.589 4.551 3.960 0.004 0.000 0.298 198 G HA3 0.589 4.551 3.960 0.004 0.000 0.298 198 G C -1.254 173.847 174.900 0.335 0.000 1.411 198 G CA -0.772 44.527 45.100 0.331 0.000 0.991 198 G HN 0.844 nan 8.290 nan 0.000 0.509 199 T N 0.107 114.825 114.554 0.274 0.000 2.971 199 T HA 0.658 5.010 4.350 0.004 0.000 0.304 199 T C 0.017 174.857 174.700 0.233 0.000 1.038 199 T CA -0.340 61.884 62.100 0.206 0.000 1.007 199 T CB 1.871 70.832 68.868 0.155 0.000 1.055 199 T HN 0.944 nan 8.240 nan 0.000 0.451 200 G N 2.241 111.167 108.800 0.209 0.000 2.416 200 G HA2 0.727 4.689 3.960 0.004 0.000 0.324 200 G HA3 0.727 4.689 3.960 0.004 0.000 0.324 200 G C -0.886 174.128 174.900 0.189 0.000 1.194 200 G CA -0.516 44.700 45.100 0.194 0.000 0.922 200 G HN 0.723 nan 8.290 nan 0.000 0.467 201 I N 2.327 122.997 120.570 0.167 0.000 2.436 201 I HA 0.459 4.632 4.170 0.004 0.000 0.289 201 I C 0.211 176.381 176.117 0.088 0.000 1.010 201 I CA -0.958 60.421 61.300 0.131 0.000 1.098 201 I CB 2.053 40.118 38.000 0.110 0.000 1.266 201 I HN 0.435 nan 8.210 nan 0.000 0.434 207 N N 1.029 119.818 118.700 0.148 0.000 2.081 207 N HA 0.162 4.905 4.740 0.004 0.000 0.230 207 N C -0.945 174.537 175.510 -0.048 0.000 1.351 207 N CA 0.001 53.078 53.050 0.046 0.000 0.840 207 N CB 0.863 39.386 38.487 0.061 0.000 1.189 207 N HN 0.565 nan 8.380 nan 0.000 0.503 208 N N 0.005 118.657 118.700 -0.081 0.000 3.261 208 N HA 0.277 5.019 4.740 0.004 0.000 0.227 208 N C -1.587 173.814 175.510 -0.182 0.000 1.338 208 N CA -0.130 52.809 53.050 -0.184 0.000 0.833 208 N CB 0.861 39.358 38.487 0.017 0.000 1.606 208 N HN 0.241 nan 8.380 nan 0.000 0.649 209 G N 1.450 110.027 108.800 -0.371 0.000 2.415 209 G HA2 0.656 4.618 3.960 0.004 0.000 0.327 209 G HA3 0.656 4.618 3.960 0.004 0.000 0.327 209 G C -1.276 173.533 174.900 -0.152 0.000 1.182 209 G CA -0.477 44.502 45.100 -0.203 0.000 0.924 209 G HN 0.323 nan 8.290 nan 0.000 0.470 210 W N 0.795 122.193 121.300 0.162 0.000 2.844 210 W HA 0.662 5.325 4.660 0.005 0.000 0.340 210 W C -1.247 175.444 176.519 0.286 0.000 1.093 210 W CA -0.949 56.539 57.345 0.239 0.000 1.212 210 W CB 2.795 32.375 29.460 0.199 0.000 1.422 210 W HN 0.407 nan 8.180 nan 0.000 0.515 211 F N 3.136 123.353 119.950 0.445 0.000 2.585 211 F HA 0.707 5.236 4.527 0.004 0.000 0.319 211 F C -1.526 174.461 175.800 0.311 0.000 1.165 211 F CA -1.221 56.967 58.000 0.313 0.000 0.949 211 F CB 0.963 40.128 39.000 0.276 0.000 1.218 211 F HN 0.003 nan 8.300 nan 0.000 0.453 212 V N 5.669 125.312 119.914 -0.451 0.000 2.540 212 V HA 0.983 5.105 4.120 0.004 0.000 0.302 212 V C 0.015 175.655 176.094 -0.757 0.000 1.035 212 V CA -0.003 62.031 62.300 -0.442 0.000 0.873 212 V CB 1.038 32.660 31.823 -0.335 0.000 0.992 212 V HN 1.091 nan 8.190 nan 0.000 0.428 213 G N 3.234 111.537 108.800 -0.828 0.000 2.494 213 G HA2 0.657 4.619 3.960 0.004 0.000 0.308 213 G HA3 0.657 4.619 3.960 0.004 0.000 0.308 213 G C -1.820 172.707 174.900 -0.621 0.000 1.263 213 G CA -0.161 44.586 45.100 -0.588 0.000 0.840 213 G HN 1.084 nan 8.290 nan 0.000 0.479 214 Y N -2.224 117.869 120.300 -0.344 0.000 2.609 214 Y HA 0.808 5.361 4.550 0.004 0.000 0.336 214 Y C -1.522 174.557 175.900 0.297 0.000 1.129 214 Y CA -1.599 56.367 58.100 -0.225 0.000 1.040 214 Y CB 1.817 39.712 38.460 -0.942 0.000 1.310 214 Y HN 0.988 nan 8.280 nan 0.000 0.460 215 V N 4.289 124.480 119.914 0.462 0.000 2.638 215 V HA 0.616 4.738 4.120 0.004 0.000 0.306 215 V C -1.291 175.023 176.094 0.367 0.000 1.052 215 V CA -0.957 61.581 62.300 0.397 0.000 0.885 215 V CB 1.595 33.613 31.823 0.325 0.000 0.999 215 V HN 0.798 nan 8.190 nan 0.000 0.424 216 I N 6.806 127.578 120.570 0.336 0.000 2.321 216 I HA 0.490 4.662 4.170 0.004 0.000 0.291 216 I C 0.668 176.921 176.117 0.227 0.000 0.998 216 I CA -0.120 61.331 61.300 0.252 0.000 1.227 216 I CB 1.867 40.014 38.000 0.246 0.000 1.368 216 I HN 0.831 nan 8.210 nan 0.000 0.466 217 T N 1.041 115.704 114.554 0.181 0.000 2.870 217 T HA 0.304 4.656 4.350 0.004 0.000 0.277 217 T C 0.883 175.595 174.700 0.020 0.000 1.000 217 T CA -0.798 61.383 62.100 0.134 0.000 0.982 217 T CB 1.156 70.130 68.868 0.176 0.000 1.249 217 T HN 0.418 nan 8.240 nan 0.000 0.589 218 N N -0.250 118.380 118.700 -0.117 0.000 2.453 218 N HA -0.025 4.718 4.740 0.004 0.000 0.183 218 N C 1.171 176.521 175.510 -0.267 0.000 1.041 218 N CA 1.058 53.952 53.050 -0.260 0.000 0.900 218 N CB -0.314 37.911 38.487 -0.437 0.000 0.961 218 N HN 0.726 nan 8.380 nan 0.000 0.443 219 H N -2.202 116.899 119.070 0.052 0.000 3.017 219 H HA 0.255 4.813 4.556 0.004 0.000 0.255 219 H C -0.260 175.056 175.328 -0.020 0.000 0.990 219 H CA -0.290 55.774 56.048 0.026 0.000 1.205 219 H CB 1.117 30.906 29.762 0.044 0.000 1.460 219 H HN -0.032 nan 8.280 nan 0.000 0.478 220 D N -0.194 120.236 120.400 0.050 0.000 2.768 220 D HA 0.243 4.885 4.640 0.004 0.000 0.327 220 D C -1.420 174.764 176.300 -0.194 0.000 1.302 220 D CA -0.712 53.191 54.000 -0.161 0.000 0.897 220 D CB 1.954 42.518 40.800 -0.393 0.000 1.420 220 D HN -0.000 nan 8.370 nan 0.000 0.494 221 K N 1.171 121.354 120.400 -0.361 0.000 2.507 221 K HA 0.478 4.800 4.320 0.004 0.000 0.251 221 K C -1.691 174.723 176.600 -0.310 0.000 0.943 221 K CA -0.550 55.622 56.287 -0.190 0.000 0.794 221 K CB 0.988 33.430 32.500 -0.096 0.000 1.188 221 K HN 0.345 nan 8.250 nan 0.000 0.428 222 Y N 2.581 122.925 120.300 0.073 0.000 2.364 222 Y HA 0.357 4.910 4.550 0.005 0.000 0.340 222 Y C -0.752 175.245 175.900 0.161 0.000 0.975 222 Y CA -0.902 57.290 58.100 0.152 0.000 1.089 222 Y CB 1.239 39.807 38.460 0.181 0.000 1.192 222 Y HN 0.406 nan 8.280 nan 0.000 0.454 223 Y N 3.929 124.463 120.300 0.389 0.000 2.310 223 Y HA 0.524 5.076 4.550 0.004 0.000 0.326 223 Y C -0.309 175.790 175.900 0.331 0.000 1.151 223 Y CA -0.844 57.407 58.100 0.251 0.000 1.195 223 Y CB 0.915 39.426 38.460 0.084 0.000 1.210 223 Y HN 0.520 nan 8.280 nan 0.000 0.483 224 F N -0.251 119.898 119.950 0.331 0.000 2.686 224 F HA 0.960 5.490 4.527 0.004 0.000 0.311 224 F C -1.425 174.480 175.800 0.174 0.000 1.128 224 F CA -1.687 56.414 58.000 0.168 0.000 0.946 224 F CB 1.149 40.248 39.000 0.165 0.000 1.336 224 F HN 0.522 nan 8.300 nan 0.000 0.457 225 A N 0.693 123.680 122.820 0.279 0.000 2.589 225 A HA 0.747 5.070 4.320 0.004 0.000 0.296 225 A C -1.457 176.423 177.584 0.493 0.000 1.062 225 A CA -0.742 51.513 52.037 0.363 0.000 0.686 225 A CB 1.548 20.710 19.000 0.270 0.000 1.282 225 A HN 0.872 nan 8.150 nan 0.000 0.404 226 T N 2.006 116.947 114.554 0.644 0.000 2.797 226 T HA 0.521 4.874 4.350 0.004 0.000 0.279 226 T C -0.751 174.264 174.700 0.525 0.000 0.991 226 T CA -0.114 62.365 62.100 0.632 0.000 0.979 226 T CB 0.525 69.740 68.868 0.577 0.000 0.943 226 T HN 0.616 nan 8.240 nan 0.000 0.444 227 H N 3.520 122.742 119.070 0.253 0.000 2.495 227 H HA 0.591 5.149 4.556 0.004 0.000 0.348 227 H C -1.294 173.989 175.328 -0.075 0.000 1.113 227 H CA -0.855 55.104 56.048 -0.148 0.000 1.195 227 H CB 1.027 30.522 29.762 -0.445 0.000 1.521 227 H HN 0.402 nan 8.280 nan 0.000 0.509 228 L N 3.650 124.408 121.223 -0.776 0.000 2.341 228 L HA 0.184 4.527 4.340 0.004 0.000 0.278 228 L C 0.865 177.199 176.870 -0.893 0.000 1.005 228 L CA -0.438 54.075 54.840 -0.544 0.000 0.818 228 L CB 2.127 43.995 42.059 -0.318 0.000 1.259 228 L HN 0.659 nan 8.230 nan 0.000 0.418 229 S N -0.927 114.445 115.700 -0.546 0.000 2.559 229 S HA 0.262 4.734 4.470 0.004 0.000 0.226 229 S C 0.107 174.594 174.600 -0.189 0.000 1.030 229 S CA -0.278 57.651 58.200 -0.452 0.000 0.956 229 S CB 0.587 63.600 63.200 -0.313 0.000 0.900 229 S HN 0.652 nan 8.310 nan 0.000 0.510 230 D N -1.380 118.951 120.400 -0.116 0.000 2.622 230 D HA 0.558 5.200 4.640 0.004 0.000 0.255 230 D C 0.533 176.824 176.300 -0.015 0.000 1.246 230 D CA 0.821 54.798 54.000 -0.038 0.000 0.795 230 D CB 1.499 42.297 40.800 -0.004 0.000 1.369 230 D HN 0.338 nan 8.370 nan 0.000 0.425 231 G N 1.820 110.625 108.800 0.007 0.000 3.298 231 G HA2 -0.190 3.773 3.960 0.004 0.000 0.260 231 G HA3 -0.190 3.773 3.960 0.004 0.000 0.260 231 G C -0.221 174.692 174.900 0.021 0.000 1.681 231 G CA 0.386 45.495 45.100 0.015 0.000 1.094 231 G HN 0.608 nan 8.290 nan 0.000 0.575 232 K N 2.718 123.117 120.400 -0.002 0.000 2.762 232 K HA 0.499 4.821 4.320 0.004 0.000 0.180 232 K C -2.573 173.971 176.600 -0.094 0.000 1.067 232 K CA -1.484 54.812 56.287 0.014 0.000 0.973 232 K CB 1.547 34.049 32.500 0.005 0.000 1.290 232 K HN 0.272 nan 8.250 nan 0.000 0.604 233 P HA 0.056 nan 4.420 nan 0.000 0.231 233 P C -0.850 176.283 177.300 -0.277 0.000 1.811 233 P CA -0.153 62.828 63.100 -0.198 0.000 1.051 233 P CB 0.362 31.945 31.700 -0.195 0.000 1.951 234 S N -0.046 115.394 115.700 -0.433 0.000 2.621 234 S HA 0.585 5.058 4.470 0.004 0.000 0.302 234 S C 1.662 176.103 174.600 -0.265 0.000 1.093 234 S CA -0.259 57.598 58.200 -0.573 0.000 1.017 234 S CB 1.341 63.894 63.200 -1.079 0.000 1.077 234 S HN 0.179 nan 8.310 nan 0.000 0.517 235 G N 1.383 110.104 108.800 -0.131 0.000 2.440 235 G HA2 -0.204 3.759 3.960 0.004 0.000 0.218 235 G HA3 -0.204 3.759 3.960 0.004 0.000 0.218 235 G C 1.189 176.065 174.900 -0.040 0.000 1.154 235 G CA 0.819 45.934 45.100 0.025 0.000 0.767 235 G HN 0.835 nan 8.290 nan 0.000 0.552 236 K N 0.275 120.602 120.400 -0.122 0.000 2.057 236 K HA -0.100 4.222 4.320 0.004 0.000 0.207 236 K C 2.231 178.724 176.600 -0.178 0.000 1.049 236 K CA 1.261 57.459 56.287 -0.147 0.000 0.931 236 K CB -0.264 32.155 32.500 -0.134 0.000 0.714 236 K HN 0.160 nan 8.250 nan 0.000 0.440 237 N N 1.039 119.620 118.700 -0.198 0.000 2.270 237 N HA -0.060 4.683 4.740 0.004 0.000 0.181 237 N C 1.635 177.031 175.510 -0.191 0.000 1.016 237 N CA 1.229 54.160 53.050 -0.198 0.000 0.870 237 N CB -0.113 38.246 38.487 -0.213 0.000 0.979 237 N HN 0.260 nan 8.380 nan 0.000 0.431 238 A N 0.448 123.188 122.820 -0.132 0.000 1.930 238 A HA -0.127 4.196 4.320 0.004 0.000 0.217 238 A C 2.128 179.715 177.584 0.005 0.000 1.175 238 A CA 1.530 53.551 52.037 -0.028 0.000 0.627 238 A CB -0.619 18.452 19.000 0.118 0.000 0.815 238 A HN 0.518 nan 8.150 nan 0.000 0.443 239 E N -0.010 120.091 120.200 -0.165 0.000 2.047 239 E HA -0.152 4.200 4.350 0.004 0.000 0.191 239 E C 1.946 178.307 176.600 -0.399 0.000 0.987 239 E CA 1.022 57.041 56.400 -0.634 0.000 0.799 239 E CB -0.231 28.857 29.700 -1.020 0.000 0.752 239 E HN 0.609 nan 8.360 nan 0.000 0.449 240 L N 0.644 121.696 121.223 -0.285 0.000 2.013 240 L HA -0.244 4.098 4.340 0.004 0.000 0.212 240 L C 2.631 179.374 176.870 -0.211 0.000 1.073 240 L CA 1.245 55.951 54.840 -0.224 0.000 0.753 240 L CB -0.437 41.509 42.059 -0.188 0.000 0.890 240 L HN 0.273 nan 8.230 nan 0.000 0.432 241 I N -0.877 119.558 120.570 -0.224 0.000 2.226 241 I HA -0.274 3.899 4.170 0.004 0.000 0.245 241 I C 2.609 178.602 176.117 -0.207 0.000 1.100 241 I CA 1.121 62.258 61.300 -0.270 0.000 1.374 241 I CB -0.187 37.540 38.000 -0.456 0.000 1.057 241 I HN 0.186 nan 8.210 nan 0.000 0.413 242 S N 0.303 115.964 115.700 -0.065 0.000 2.356 242 S HA -0.222 4.250 4.470 0.004 0.000 0.223 242 S C 1.881 176.374 174.600 -0.179 0.000 1.032 242 S CA 1.468 59.696 58.200 0.045 0.000 1.005 242 S CB -0.314 63.153 63.200 0.445 0.000 0.867 242 S HN 0.476 nan 8.310 nan 0.000 0.449 243 E N 0.894 120.982 120.200 -0.186 0.000 2.106 243 E HA -0.063 4.290 4.350 0.004 0.000 0.192 243 E C 2.137 178.593 176.600 -0.240 0.000 0.984 243 E CA 0.739 57.005 56.400 -0.223 0.000 0.806 243 E CB -0.030 29.561 29.700 -0.182 0.000 0.750 243 E HN 0.395 nan 8.360 nan 0.000 0.458 244 K N 0.474 120.739 120.400 -0.224 0.000 2.057 244 K HA -0.123 4.200 4.320 0.004 0.000 0.207 244 K C 2.110 178.555 176.600 -0.260 0.000 1.049 244 K CA 1.047 57.205 56.287 -0.215 0.000 0.931 244 K CB -0.080 32.303 32.500 -0.194 0.000 0.714 244 K HN 0.115 nan 8.250 nan 0.000 0.440 245 I N 1.103 121.468 120.570 -0.341 0.000 2.202 245 I HA -0.282 3.891 4.170 0.004 0.000 0.242 245 I C 2.157 178.029 176.117 -0.408 0.000 1.091 245 I CA 1.072 62.106 61.300 -0.444 0.000 1.368 245 I CB -0.206 37.308 38.000 -0.809 0.000 1.058 245 I HN 0.108 nan 8.210 nan 0.000 0.410 246 L N 0.577 121.556 121.223 -0.408 0.000 2.043 246 L HA -0.282 4.060 4.340 0.004 0.000 0.212 246 L C 2.628 179.294 176.870 -0.341 0.000 1.075 246 L CA 1.595 56.199 54.840 -0.393 0.000 0.752 246 L CB -0.605 41.179 42.059 -0.459 0.000 0.891 246 L HN 0.241 nan 8.230 nan 0.000 0.432 247 K N -0.032 120.191 120.400 -0.296 0.000 2.001 247 K HA -0.231 4.092 4.320 0.004 0.000 0.208 247 K C 2.205 178.690 176.600 -0.191 0.000 1.048 247 K CA 1.376 57.526 56.287 -0.229 0.000 0.932 247 K CB -0.096 32.292 32.500 -0.185 0.000 0.715 247 K HN 0.143 nan 8.250 nan 0.000 0.437 248 E N 0.668 120.752 120.200 -0.194 0.000 2.160 248 E HA -0.190 4.162 4.350 0.004 0.000 0.195 248 E C 1.626 178.128 176.600 -0.163 0.000 0.991 248 E CA 1.251 57.553 56.400 -0.164 0.000 0.810 248 E CB 0.015 29.614 29.700 -0.169 0.000 0.742 248 E HN 0.426 nan 8.360 nan 0.000 0.466 249 M N -1.224 118.253 119.600 -0.206 0.000 2.618 249 M HA 0.066 4.549 4.480 0.004 0.000 0.240 249 M C 1.215 177.404 176.300 -0.185 0.000 1.123 249 M CA 0.815 55.995 55.300 -0.199 0.000 1.060 249 M CB 0.570 33.018 32.600 -0.254 0.000 1.535 249 M HN 0.269 nan 8.290 nan 0.000 0.507 250 G N -0.212 108.484 108.800 -0.173 0.000 2.141 250 G HA2 -0.214 3.749 3.960 0.004 0.000 0.242 250 G HA3 -0.214 3.749 3.960 0.004 0.000 0.242 250 G C 0.583 175.396 174.900 -0.144 0.000 0.982 250 G CA 0.244 45.267 45.100 -0.128 0.000 0.662 250 G HN 0.302 nan 8.290 nan 0.000 0.527 251 V N -0.006 119.759 119.914 -0.249 0.000 2.548 251 V HA 0.009 4.132 4.120 0.004 0.000 0.249 251 V C 2.313 178.285 176.094 -0.204 0.000 1.055 251 V CA 1.814 63.932 62.300 -0.303 0.000 1.065 251 V CB -0.155 31.330 31.823 -0.563 0.000 0.681 251 V HN 0.329 nan 8.190 nan 0.000 0.462 252 L N 0.895 121.967 121.223 -0.252 0.000 2.628 252 L HA 0.245 4.587 4.340 0.004 0.000 0.229 252 L C 0.731 177.588 176.870 -0.021 0.000 1.137 252 L CA -0.042 54.642 54.840 -0.261 0.000 0.909 252 L CB -1.555 40.202 42.059 -0.504 0.000 1.137 252 L HN 0.598 nan 8.230 nan 0.000 0.470 253 N N 0.000 118.691 118.700 -0.015 0.000 1.763 253 N HA 0.000 4.742 4.740 0.004 0.000 0.220 253 N CA 0.000 53.063 53.050 0.022 0.000 0.885 253 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 253 N HN 0.000 nan 8.380 nan 0.000 0.667