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 1zrc_1_A DATA FIRST_RESID 8 DATA SEQUENCE DPTLEWFLSH CHIHKYPSKS TLIHQGEKAE TLYYIVKGSV AVLIKDEEGK DATA SEQUENCE EMILSYLNQG DFIGELGLFE EGQERSAWVR AKTACEVAEI SYKKFRQLIQ DATA SEQUENCE VNPDILMRLS AQMARRLQVT SEKVGNLAFL DVTGRIAQTL LNLAKQPDAM DATA SEQUENCE THPDGMQIKI TRQEIGQIVG CSRETVGRIL KMLEDQNLIS AHGKTIVVYG 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.346 176.300 0.076 0.000 2.045 8 D CA 0.000 54.035 54.000 0.059 0.000 0.868 8 D CB 0.000 40.835 40.800 0.058 0.000 0.688 9 P HA -0.154 nan 4.420 nan 0.000 0.218 9 P C 1.127 178.517 177.300 0.150 0.000 1.147 9 P CA 1.801 64.949 63.100 0.080 0.000 0.827 9 P CB 0.272 31.994 31.700 0.036 0.000 0.778 10 T N -1.237 113.415 114.554 0.164 0.000 2.904 10 T HA 0.050 4.400 4.350 0.001 0.000 0.243 10 T C 0.927 175.808 174.700 0.303 0.000 1.024 10 T CA 0.330 62.605 62.100 0.292 0.000 1.158 10 T CB -0.628 68.374 68.868 0.225 0.000 0.867 10 T HN -0.084 nan 8.240 nan 0.000 0.429 11 L N 2.160 123.478 121.223 0.158 0.000 2.803 11 L HA 0.228 4.568 4.340 0.001 0.000 0.241 11 L C 1.035 177.962 176.870 0.096 0.000 1.404 11 L CA 0.594 55.480 54.840 0.078 0.000 1.211 11 L CB -0.476 41.570 42.059 -0.021 0.000 1.585 11 L HN 0.170 nan 8.230 nan 0.000 0.430 12 E N -1.491 118.804 120.200 0.160 0.000 2.756 12 E HA -0.088 4.262 4.350 0.001 0.000 0.218 12 E C 1.298 177.958 176.600 0.099 0.000 1.042 12 E CA 0.189 56.651 56.400 0.105 0.000 1.713 12 E CB -0.617 29.145 29.700 0.103 0.000 2.443 12 E HN 0.273 nan 8.360 nan 0.000 1.080 13 W N 0.654 121.944 121.300 -0.017 0.000 2.905 13 W HA 0.153 4.813 4.660 0.000 0.000 0.251 13 W C 1.174 177.600 176.519 -0.156 0.000 1.305 13 W CA 0.739 58.017 57.345 -0.111 0.000 1.465 13 W CB -0.198 29.226 29.460 -0.060 0.000 1.122 13 W HN 0.123 nan 8.180 nan 0.000 0.659 14 F N 1.107 120.816 119.950 -0.403 0.000 2.123 14 F HA -0.006 4.522 4.527 0.001 0.000 0.289 14 F C 1.975 177.559 175.800 -0.360 0.000 1.099 14 F CA 1.899 59.586 58.000 -0.522 0.000 1.234 14 F CB -0.741 38.131 39.000 -0.213 0.000 1.034 14 F HN -0.183 nan 8.300 nan 0.000 0.479 15 L N 0.773 121.788 121.223 -0.346 0.000 2.261 15 L HA -0.210 4.131 4.340 0.001 0.000 0.216 15 L C 2.638 179.297 176.870 -0.351 0.000 1.114 15 L CA 1.302 55.910 54.840 -0.387 0.000 0.777 15 L CB -1.259 40.720 42.059 -0.134 0.000 0.910 15 L HN 0.406 nan 8.230 nan 0.000 0.440 16 S N -1.174 114.298 115.700 -0.380 0.000 2.382 16 S HA -0.188 4.282 4.470 0.001 0.000 0.228 16 S C 1.569 175.986 174.600 -0.305 0.000 1.027 16 S CA 0.862 58.860 58.200 -0.335 0.000 0.991 16 S CB -0.446 62.514 63.200 -0.399 0.000 0.823 16 S HN 0.470 nan 8.310 nan 0.000 0.469 17 H N -0.048 118.791 119.070 -0.385 0.000 2.567 17 H HA 0.484 5.040 4.556 0.000 0.000 0.294 17 H C -0.351 174.779 175.328 -0.330 0.000 1.050 17 H CA -1.035 54.814 56.048 -0.331 0.000 1.168 17 H CB -0.915 28.619 29.762 -0.380 0.000 1.422 17 H HN 0.344 nan 8.280 nan 0.000 0.562 18 C N 0.250 119.400 119.300 -0.250 0.000 2.456 18 C HA 0.248 4.708 4.460 0.001 0.000 0.325 18 C C 0.512 175.481 174.990 -0.035 0.000 1.217 18 C CA -0.787 58.108 59.018 -0.205 0.000 1.687 18 C CB 1.310 28.827 27.740 -0.371 0.000 2.270 18 C HN 0.633 nan 8.230 nan 0.000 0.499 19 H N 2.660 121.687 119.070 -0.072 0.000 2.652 19 H HA 0.523 5.080 4.556 0.001 0.000 0.298 19 H C -0.290 175.031 175.328 -0.011 0.000 1.076 19 H CA -0.527 55.492 56.048 -0.047 0.000 1.360 19 H CB 0.561 30.333 29.762 0.016 0.000 1.421 19 H HN 0.742 nan 8.280 nan 0.000 0.464 20 I N 6.323 127.011 120.570 0.197 0.000 2.428 20 I HA 0.183 4.354 4.170 0.001 0.000 0.289 20 I C -0.799 175.269 176.117 -0.081 0.000 1.019 20 I CA -0.303 61.056 61.300 0.098 0.000 1.351 20 I CB 0.201 38.237 38.000 0.060 0.000 1.412 20 I HN 0.750 nan 8.210 nan 0.000 0.513 21 H N 6.101 125.189 119.070 0.029 0.000 2.865 21 H HA 0.496 5.052 4.556 0.001 0.000 0.372 21 H C -1.147 174.116 175.328 -0.109 0.000 1.173 21 H CA -1.056 54.930 56.048 -0.103 0.000 1.147 21 H CB 2.193 31.822 29.762 -0.222 0.000 1.805 21 H HN 0.484 nan 8.280 nan 0.000 0.553 22 K N 2.080 122.408 120.400 -0.120 0.000 2.376 22 K HA 0.352 4.673 4.320 0.001 0.000 0.257 22 K C -1.389 175.040 176.600 -0.285 0.000 0.939 22 K CA -0.568 55.663 56.287 -0.093 0.000 0.809 22 K CB 1.746 34.227 32.500 -0.031 0.000 1.121 22 K HN 0.342 nan 8.250 nan 0.000 0.425 23 Y N 2.791 123.134 120.300 0.072 0.000 2.377 23 Y HA 0.311 4.862 4.550 0.001 0.000 0.339 23 Y C -2.017 173.902 175.900 0.033 0.000 1.011 23 Y CA -2.361 55.768 58.100 0.049 0.000 1.093 23 Y CB 1.187 39.667 38.460 0.034 0.000 1.201 23 Y HN 0.459 nan 8.280 nan 0.000 0.455 24 P HA 0.074 nan 4.420 nan 0.000 0.278 24 P C -0.127 177.228 177.300 0.091 0.000 1.258 24 P CA -0.444 62.711 63.100 0.092 0.000 0.811 24 P CB 1.468 33.205 31.700 0.062 0.000 1.063 25 S N 0.885 116.618 115.700 0.055 0.000 2.558 25 S HA -0.053 4.418 4.470 0.001 0.000 0.287 25 S C 0.759 175.377 174.600 0.031 0.000 1.321 25 S CA 0.668 58.889 58.200 0.034 0.000 1.048 25 S CB -0.751 62.459 63.200 0.016 0.000 0.844 25 S HN 0.528 nan 8.310 nan 0.000 0.512 26 K N -0.088 120.321 120.400 0.016 0.000 3.529 26 K HA -0.190 4.131 4.320 0.001 0.000 0.313 26 K C 0.380 176.988 176.600 0.014 0.000 1.316 26 K CA 1.243 57.534 56.287 0.006 0.000 0.988 26 K CB -2.580 29.921 32.500 0.002 0.000 1.252 26 K HN 0.906 nan 8.250 nan 0.000 0.438 27 S N 0.339 116.064 115.700 0.042 0.000 2.614 27 S HA 0.316 4.787 4.470 0.001 0.000 0.265 27 S C 0.281 174.892 174.600 0.019 0.000 1.303 27 S CA -0.518 57.721 58.200 0.065 0.000 1.000 27 S CB 1.612 64.899 63.200 0.146 0.000 0.935 27 S HN 0.113 nan 8.310 nan 0.000 0.551 28 T N 2.534 117.097 114.554 0.015 0.000 2.767 28 T HA 0.422 4.772 4.350 0.001 0.000 0.288 28 T C 0.582 175.174 174.700 -0.180 0.000 0.963 28 T CA -0.490 61.563 62.100 -0.078 0.000 1.019 28 T CB 0.878 69.695 68.868 -0.086 0.000 0.923 28 T HN 0.469 nan 8.240 nan 0.000 0.468 29 L N 3.368 124.380 121.223 -0.353 0.000 2.408 29 L HA 0.474 4.815 4.340 0.001 0.000 0.215 29 L C 0.345 176.958 176.870 -0.427 0.000 1.081 29 L CA 0.890 55.384 54.840 -0.577 0.000 0.840 29 L CB 0.149 41.664 42.059 -0.908 0.000 1.002 29 L HN 0.589 nan 8.230 nan 0.000 0.468 30 I N -0.902 119.440 120.570 -0.380 0.000 2.563 30 I HA 0.169 4.339 4.170 0.001 0.000 0.285 30 I C -0.811 175.036 176.117 -0.450 0.000 1.123 30 I CA -0.514 60.590 61.300 -0.327 0.000 1.059 30 I CB 1.476 39.274 38.000 -0.336 0.000 1.229 30 I HN 0.026 nan 8.210 nan 0.000 0.442 31 H N 6.045 124.838 119.070 -0.461 0.000 2.800 31 H HA 0.121 4.677 4.556 0.001 0.000 0.291 31 H C 0.034 174.808 175.328 -0.923 0.000 1.076 31 H CA -0.229 55.238 56.048 -0.967 0.000 1.452 31 H CB 1.139 30.523 29.762 -0.630 0.000 1.461 31 H HN 0.579 nan 8.280 nan 0.000 0.488 32 Q N 1.882 120.904 119.800 -1.297 0.000 2.283 32 Q HA 0.062 4.402 4.340 0.001 0.000 0.301 32 Q C 0.865 176.636 176.000 -0.383 0.000 1.063 32 Q CA 1.006 56.400 55.803 -0.681 0.000 0.952 32 Q CB 0.281 28.652 28.738 -0.610 0.000 1.166 32 Q HN 1.015 nan 8.270 nan 0.000 0.381 33 G N 2.927 111.607 108.800 -0.201 0.000 2.258 33 G HA2 -0.261 3.699 3.960 0.001 0.000 0.233 33 G HA3 -0.261 3.699 3.960 0.001 0.000 0.233 33 G C -0.154 174.684 174.900 -0.104 0.000 1.006 33 G CA 0.183 45.214 45.100 -0.116 0.000 0.620 33 G HN 0.663 nan 8.290 nan 0.000 0.511 34 E N 1.184 121.303 120.200 -0.135 0.000 2.392 34 E HA 0.379 4.729 4.350 0.001 0.000 0.259 34 E C 0.251 176.809 176.600 -0.070 0.000 1.108 34 E CA -0.508 55.830 56.400 -0.103 0.000 0.916 34 E CB 0.447 30.079 29.700 -0.113 0.000 0.989 34 E HN 0.017 nan 8.360 nan 0.000 0.432 35 K N 0.865 121.230 120.400 -0.058 0.000 2.448 35 K HA 0.118 4.438 4.320 0.001 0.000 0.278 35 K C -0.543 176.025 176.600 -0.052 0.000 1.009 35 K CA 0.021 56.282 56.287 -0.043 0.000 0.995 35 K CB 0.839 33.313 32.500 -0.044 0.000 0.917 35 K HN 0.503 nan 8.250 nan 0.000 0.481 36 A N 3.314 126.120 122.820 -0.023 0.000 2.260 36 A HA 0.354 4.674 4.320 0.001 0.000 0.314 36 A C 0.201 177.659 177.584 -0.209 0.000 1.257 36 A CA -0.360 51.651 52.037 -0.044 0.000 0.871 36 A CB 0.331 19.405 19.000 0.122 0.000 1.166 36 A HN 0.823 nan 8.150 nan 0.000 0.522 37 E N 0.899 120.745 120.200 -0.589 0.000 2.642 37 E HA 0.074 4.425 4.350 0.001 0.000 0.206 37 E C -0.457 175.409 176.600 -1.224 0.000 0.939 37 E CA 0.133 56.005 56.400 -0.881 0.000 1.372 37 E CB 1.050 30.549 29.700 -0.335 0.000 1.334 37 E HN 0.604 nan 8.360 nan 0.000 0.709 38 T N 1.305 115.289 114.554 -0.950 0.000 2.918 38 T HA 0.573 4.924 4.350 0.001 0.000 0.286 38 T C -1.121 173.303 174.700 -0.460 0.000 1.026 38 T CA -0.577 61.137 62.100 -0.643 0.000 1.031 38 T CB 1.988 70.563 68.868 -0.488 0.000 1.046 38 T HN -0.048 nan 8.240 nan 0.000 0.479 39 L N 2.414 123.466 121.223 -0.285 0.000 2.365 39 L HA 0.675 5.015 4.340 0.001 0.000 0.273 39 L C -1.853 174.924 176.870 -0.155 0.000 1.000 39 L CA -0.654 54.156 54.840 -0.049 0.000 0.819 39 L CB 0.965 42.931 42.059 -0.155 0.000 1.284 39 L HN 0.590 nan 8.230 nan 0.000 0.418 40 Y N 3.992 124.389 120.300 0.162 0.000 2.528 40 Y HA 0.613 5.163 4.550 0.000 0.000 0.335 40 Y C -1.120 175.073 175.900 0.488 0.000 1.093 40 Y CA -0.541 57.713 58.100 0.255 0.000 1.134 40 Y CB 1.691 40.232 38.460 0.135 0.000 1.253 40 Y HN 0.567 nan 8.280 nan 0.000 0.478 41 Y N 1.835 122.413 120.300 0.463 0.000 2.362 41 Y HA 0.523 5.073 4.550 0.000 0.000 0.326 41 Y C -1.426 174.579 175.900 0.175 0.000 1.083 41 Y CA -1.329 56.938 58.100 0.279 0.000 1.073 41 Y CB 0.962 39.628 38.460 0.342 0.000 1.211 41 Y HN 0.581 nan 8.280 nan 0.000 0.433 42 I N 7.830 128.205 120.570 -0.324 0.000 2.311 42 I HA 0.064 4.235 4.170 0.001 0.000 0.297 42 I C 0.686 176.728 176.117 -0.125 0.000 1.131 42 I CA -0.094 61.119 61.300 -0.145 0.000 1.289 42 I CB 0.681 38.589 38.000 -0.155 0.000 1.446 42 I HN 0.644 nan 8.210 nan 0.000 0.524 43 V N 5.040 125.054 119.914 0.167 0.000 2.626 43 V HA -0.109 4.012 4.120 0.001 0.000 0.252 43 V C 0.855 177.011 176.094 0.103 0.000 1.067 43 V CA 1.409 63.843 62.300 0.223 0.000 1.081 43 V CB -0.705 31.264 31.823 0.244 0.000 0.686 43 V HN 0.768 nan 8.190 nan 0.000 0.468 44 K N -1.302 119.140 120.400 0.071 0.000 2.583 44 K HA 0.501 4.821 4.320 0.001 0.000 0.260 44 K C -0.456 176.165 176.600 0.035 0.000 0.931 44 K CA 0.253 56.565 56.287 0.043 0.000 0.849 44 K CB 1.568 34.100 32.500 0.052 0.000 1.347 44 K HN 0.341 nan 8.250 nan 0.000 0.425 45 G N 1.061 109.867 108.800 0.010 0.000 2.483 45 G HA2 0.068 4.029 3.960 0.001 0.000 0.521 45 G HA3 0.068 4.029 3.960 0.001 0.000 0.521 45 G C -1.312 173.575 174.900 -0.021 0.000 1.278 45 G CA -0.320 44.781 45.100 0.003 0.000 0.965 45 G HN 1.335 nan 8.290 nan 0.000 0.504 46 S N -1.609 114.073 115.700 -0.030 0.000 2.546 46 S HA 0.935 5.405 4.470 0.001 0.000 0.274 46 S C -0.229 174.349 174.600 -0.036 0.000 1.121 46 S CA 0.424 58.596 58.200 -0.046 0.000 0.887 46 S CB 1.777 64.928 63.200 -0.082 0.000 1.094 46 S HN 2.402 nan 8.310 nan 0.000 0.474 47 V N -1.039 118.865 119.914 -0.017 0.000 3.158 47 V HA 1.052 5.172 4.120 0.001 0.000 0.315 47 V C -0.227 175.924 176.094 0.095 0.000 1.148 47 V CA -0.839 61.460 62.300 -0.002 0.000 1.042 47 V CB 1.173 32.963 31.823 -0.055 0.000 1.101 47 V HN 1.694 nan 8.190 nan 0.000 0.448 48 A N 1.102 123.979 122.820 0.094 0.000 2.335 48 A HA 0.788 5.109 4.320 0.001 0.000 0.304 48 A C -0.819 176.789 177.584 0.040 0.000 1.118 48 A CA -0.592 51.538 52.037 0.155 0.000 0.757 48 A CB 1.526 20.642 19.000 0.194 0.000 1.188 48 A HN 1.256 nan 8.150 nan 0.000 0.460 49 V N 4.240 124.156 119.914 0.004 0.000 2.348 49 V HA 0.480 4.600 4.120 0.001 0.000 0.270 49 V C -0.392 175.695 176.094 -0.012 0.000 1.037 49 V CA -0.091 62.204 62.300 -0.007 0.000 0.872 49 V CB 0.111 31.922 31.823 -0.020 0.000 1.002 49 V HN 0.816 nan 8.190 nan 0.000 0.464 50 L N 5.241 126.487 121.223 0.038 0.000 2.350 50 L HA 0.855 5.195 4.340 0.001 0.000 0.260 50 L C -0.560 176.376 176.870 0.109 0.000 1.015 50 L CA -0.933 53.925 54.840 0.029 0.000 0.821 50 L CB 2.015 44.064 42.059 -0.017 0.000 1.370 50 L HN 0.543 nan 8.230 nan 0.000 0.416 51 I N -1.551 119.059 120.570 0.067 0.000 2.569 51 I HA 0.731 4.901 4.170 0.001 0.000 0.296 51 I C -0.812 175.339 176.117 0.057 0.000 1.028 51 I CA -0.815 60.555 61.300 0.117 0.000 1.082 51 I CB 2.055 40.097 38.000 0.070 0.000 1.264 51 I HN 0.656 nan 8.210 nan 0.000 0.429 52 K N 2.812 123.266 120.400 0.091 0.000 2.238 52 K HA 0.462 4.782 4.320 0.001 0.000 0.239 52 K C -1.109 175.514 176.600 0.038 0.000 0.987 52 K CA -0.749 55.547 56.287 0.015 0.000 0.857 52 K CB 1.476 33.956 32.500 -0.034 0.000 1.154 52 K HN 0.774 nan 8.250 nan 0.000 0.439 53 D N -0.492 119.913 120.400 0.009 0.000 2.442 53 D HA 0.001 4.641 4.640 0.001 0.000 0.254 53 D C 0.834 177.143 176.300 0.016 0.000 1.069 53 D CA -0.604 53.405 54.000 0.014 0.000 1.017 53 D CB 0.557 41.357 40.800 -0.001 0.000 1.172 53 D HN 0.544 nan 8.370 nan 0.000 0.561 54 E N 0.422 120.632 120.200 0.017 0.000 2.233 54 E HA -0.301 4.049 4.350 0.001 0.000 0.199 54 E C 0.829 177.433 176.600 0.007 0.000 1.004 54 E CA 1.484 57.895 56.400 0.017 0.000 0.819 54 E CB -0.528 29.180 29.700 0.013 0.000 0.738 54 E HN 0.776 nan 8.360 nan 0.000 0.478 55 E N -0.122 120.076 120.200 -0.004 0.000 2.385 55 E HA 0.159 4.509 4.350 0.001 0.000 0.194 55 E C 1.170 177.755 176.600 -0.025 0.000 1.013 55 E CA 0.423 56.815 56.400 -0.012 0.000 0.866 55 E CB 0.327 30.018 29.700 -0.015 0.000 0.832 55 E HN 0.535 nan 8.360 nan 0.000 0.500 56 G N 1.765 110.546 108.800 -0.032 0.000 2.259 56 G HA2 -0.264 3.696 3.960 0.001 0.000 0.217 56 G HA3 -0.264 3.696 3.960 0.001 0.000 0.217 56 G C 0.175 175.030 174.900 -0.075 0.000 1.001 56 G CA -0.298 44.764 45.100 -0.063 0.000 0.627 56 G HN 0.112 nan 8.290 nan 0.000 0.501 57 K N 1.866 122.234 120.400 -0.053 0.000 2.530 57 K HA 0.211 4.531 4.320 0.001 0.000 0.280 57 K C 0.221 176.784 176.600 -0.063 0.000 1.004 57 K CA 0.867 57.122 56.287 -0.053 0.000 1.071 57 K CB 0.202 32.680 32.500 -0.037 0.000 0.876 57 K HN 0.555 nan 8.250 nan 0.000 0.487 58 E N 2.673 122.829 120.200 -0.074 0.000 2.191 58 E HA 0.291 4.641 4.350 0.001 0.000 0.274 58 E C -0.455 176.108 176.600 -0.062 0.000 0.948 58 E CA -0.760 55.592 56.400 -0.081 0.000 0.802 58 E CB 1.585 31.219 29.700 -0.111 0.000 1.137 58 E HN 0.225 nan 8.360 nan 0.000 0.397 59 M N 3.335 122.903 119.600 -0.053 0.000 2.253 59 M HA 0.396 4.877 4.480 0.001 0.000 0.314 59 M C -1.314 174.946 176.300 -0.066 0.000 1.019 59 M CA -0.730 54.537 55.300 -0.054 0.000 0.932 59 M CB 1.331 33.906 32.600 -0.042 0.000 1.606 59 M HN 0.593 nan 8.290 nan 0.000 0.430 60 I N 5.565 126.078 120.570 -0.095 0.000 2.352 60 I HA 0.091 4.262 4.170 0.001 0.000 0.290 60 I C 1.032 177.058 176.117 -0.151 0.000 1.036 60 I CA -0.129 61.087 61.300 -0.141 0.000 1.336 60 I CB 1.146 39.013 38.000 -0.222 0.000 1.407 60 I HN 0.719 nan 8.210 nan 0.000 0.497 61 L N 4.377 125.525 121.223 -0.125 0.000 2.249 61 L HA 0.094 4.434 4.340 0.001 0.000 0.207 61 L C 0.880 177.666 176.870 -0.140 0.000 1.090 61 L CA 0.722 55.499 54.840 -0.105 0.000 0.802 61 L CB 0.175 42.199 42.059 -0.059 0.000 0.947 61 L HN 0.714 nan 8.230 nan 0.000 0.453 62 S N -2.714 112.866 115.700 -0.199 0.000 2.688 62 S HA 0.374 4.845 4.470 0.001 0.000 0.269 62 S C -2.015 172.448 174.600 -0.229 0.000 1.060 62 S CA -0.684 57.387 58.200 -0.214 0.000 0.844 62 S CB 0.604 63.755 63.200 -0.082 0.000 1.095 62 S HN -0.063 nan 8.310 nan 0.000 0.466 63 Y N 1.002 121.288 120.300 -0.023 0.000 2.429 63 Y HA 0.760 5.310 4.550 0.001 0.000 0.342 63 Y C -0.013 175.868 175.900 -0.032 0.000 1.004 63 Y CA -0.891 57.191 58.100 -0.029 0.000 1.075 63 Y CB 1.527 39.970 38.460 -0.027 0.000 1.214 63 Y HN 0.620 nan 8.280 nan 0.000 0.455 64 L N 3.368 124.669 121.223 0.131 0.000 2.354 64 L HA 0.610 4.951 4.340 0.001 0.000 0.264 64 L C -0.605 176.265 176.870 -0.000 0.000 1.008 64 L CA -0.792 54.072 54.840 0.039 0.000 0.819 64 L CB 2.215 44.278 42.059 0.006 0.000 1.339 64 L HN 0.687 nan 8.230 nan 0.000 0.420 65 N N 0.078 118.754 118.700 -0.041 0.000 3.229 65 N HA 0.179 4.919 4.740 0.001 0.000 0.315 65 N C -1.262 174.175 175.510 -0.122 0.000 1.520 65 N CA -0.856 52.154 53.050 -0.066 0.000 0.769 65 N CB 1.182 39.640 38.487 -0.049 0.000 1.766 65 N HN 0.538 nan 8.380 nan 0.000 0.618 66 Q N 0.048 119.785 119.800 -0.104 0.000 2.398 66 Q HA 0.054 4.394 4.340 0.001 0.000 0.329 66 Q C 0.809 176.689 176.000 -0.200 0.000 1.079 66 Q CA 1.673 57.400 55.803 -0.128 0.000 1.041 66 Q CB -0.267 28.438 28.738 -0.054 0.000 1.084 66 Q HN 0.871 nan 8.270 nan 0.000 0.386 67 G N 3.646 112.202 108.800 -0.408 0.000 2.308 67 G HA2 -0.209 3.751 3.960 0.001 0.000 0.221 67 G HA3 -0.209 3.751 3.960 0.001 0.000 0.221 67 G C -0.315 174.189 174.900 -0.660 0.000 1.032 67 G CA 0.037 44.855 45.100 -0.470 0.000 0.623 67 G HN 0.688 nan 8.290 nan 0.000 0.506 68 D N 0.636 120.754 120.400 -0.470 0.000 2.345 68 D HA 0.529 5.169 4.640 0.001 0.000 0.247 68 D C 0.320 176.417 176.300 -0.339 0.000 1.108 68 D CA 0.047 53.856 54.000 -0.317 0.000 0.894 68 D CB 0.596 41.318 40.800 -0.130 0.000 1.203 68 D HN 0.184 nan 8.370 nan 0.000 0.430 69 F N 0.981 120.891 119.950 -0.067 0.000 2.370 69 F HA 0.418 4.945 4.527 0.001 0.000 0.324 69 F C 0.750 176.574 175.800 0.039 0.000 1.116 69 F CA -0.504 57.514 58.000 0.030 0.000 1.123 69 F CB 0.913 39.960 39.000 0.079 0.000 1.238 69 F HN 0.021 nan 8.300 nan 0.000 0.536 70 I N 0.655 121.439 120.570 0.356 0.000 2.686 70 I HA 0.464 4.634 4.170 0.001 0.000 0.295 70 I C 0.240 176.520 176.117 0.271 0.000 1.114 70 I CA -0.965 60.451 61.300 0.194 0.000 1.038 70 I CB 1.951 39.965 38.000 0.023 0.000 1.238 70 I HN 0.730 nan 8.210 nan 0.000 0.420 71 G N 3.485 112.390 108.800 0.174 0.000 2.182 71 G HA2 -0.219 3.741 3.960 0.001 0.000 0.248 71 G HA3 -0.219 3.741 3.960 0.001 0.000 0.248 71 G C 0.281 175.317 174.900 0.226 0.000 1.042 71 G CA 0.497 45.734 45.100 0.229 0.000 0.775 71 G HN 0.818 nan 8.290 nan 0.000 0.501 72 E N -0.001 120.276 120.200 0.128 0.000 2.190 72 E HA 0.185 4.536 4.350 0.001 0.000 0.191 72 E C 2.491 179.159 176.600 0.113 0.000 0.978 72 E CA 0.508 56.935 56.400 0.044 0.000 0.839 72 E CB -0.276 29.454 29.700 0.051 0.000 0.787 72 E HN 0.527 nan 8.360 nan 0.000 0.473 73 L N 0.790 122.094 121.223 0.135 0.000 2.556 73 L HA -0.058 4.282 4.340 0.001 0.000 0.230 73 L C 1.888 178.845 176.870 0.146 0.000 1.163 73 L CA 1.184 56.107 54.840 0.138 0.000 0.819 73 L CB -0.518 41.590 42.059 0.082 0.000 0.939 73 L HN 0.324 nan 8.230 nan 0.000 0.452 74 G N -0.449 108.440 108.800 0.149 0.000 2.762 74 G HA2 -0.062 3.898 3.960 0.001 0.000 0.209 74 G HA3 -0.062 3.898 3.960 0.001 0.000 0.209 74 G C 1.381 176.237 174.900 -0.073 0.000 1.134 74 G CA -0.180 45.031 45.100 0.186 0.000 0.781 74 G HN 0.236 nan 8.290 nan 0.000 0.528 75 L N -0.345 120.445 121.223 -0.722 0.000 2.353 75 L HA 0.281 4.621 4.340 0.001 0.000 0.220 75 L C 1.493 177.897 176.870 -0.776 0.000 1.133 75 L CA 1.259 55.270 54.840 -1.383 0.000 0.798 75 L CB -0.481 40.682 42.059 -1.493 0.000 0.922 75 L HN 0.147 nan 8.230 nan 0.000 0.445 76 F N 0.057 119.873 119.950 -0.223 0.000 2.765 76 F HA 0.297 4.825 4.527 0.002 0.000 0.302 76 F C 0.846 176.610 175.800 -0.059 0.000 1.111 76 F CA 0.106 58.038 58.000 -0.113 0.000 1.359 76 F CB 0.131 39.084 39.000 -0.079 0.000 1.097 76 F HN 0.219 nan 8.300 nan 0.000 0.577 77 E N 0.199 120.434 120.200 0.059 0.000 2.552 77 E HA 0.082 4.432 4.350 0.001 0.000 0.297 77 E C -1.052 175.582 176.600 0.057 0.000 1.038 77 E CA -0.644 55.792 56.400 0.060 0.000 0.856 77 E CB 1.020 30.766 29.700 0.077 0.000 1.222 77 E HN -0.161 nan 8.360 nan 0.000 0.422 78 E N 1.022 121.252 120.200 0.050 0.000 2.418 78 E HA 0.264 4.614 4.350 0.001 0.000 0.261 78 E C 0.867 177.496 176.600 0.049 0.000 1.070 78 E CA 1.332 57.764 56.400 0.054 0.000 0.931 78 E CB 0.929 30.653 29.700 0.040 0.000 0.954 78 E HN 0.894 nan 8.360 nan 0.000 0.439 79 G N 1.632 110.460 108.800 0.047 0.000 2.157 79 G HA2 -0.236 3.724 3.960 0.001 0.000 0.248 79 G HA3 -0.236 3.724 3.960 0.001 0.000 0.248 79 G C 0.042 174.965 174.900 0.037 0.000 0.979 79 G CA -0.087 45.033 45.100 0.034 0.000 0.650 79 G HN 0.354 nan 8.290 nan 0.000 0.529 80 Q N 0.666 120.500 119.800 0.057 0.000 2.261 80 Q HA 0.492 4.832 4.340 0.001 0.000 0.252 80 Q C 0.236 176.265 176.000 0.048 0.000 0.915 80 Q CA 0.182 56.022 55.803 0.060 0.000 0.915 80 Q CB 1.319 30.112 28.738 0.092 0.000 1.204 80 Q HN 0.673 nan 8.270 nan 0.000 0.421 81 E N 1.646 121.860 120.200 0.025 0.000 2.207 81 E HA 0.312 4.662 4.350 0.001 0.000 0.270 81 E C -0.519 176.077 176.600 -0.007 0.000 0.927 81 E CA -1.026 55.374 56.400 -0.001 0.000 0.799 81 E CB 1.242 30.931 29.700 -0.019 0.000 1.172 81 E HN 0.162 nan 8.360 nan 0.000 0.404 82 R N 1.002 121.482 120.500 -0.033 0.000 2.523 82 R HA -0.055 4.286 4.340 0.001 0.000 0.281 82 R C 0.912 177.175 176.300 -0.062 0.000 0.969 82 R CA 0.279 56.348 56.100 -0.051 0.000 1.093 82 R CB -0.116 30.113 30.300 -0.118 0.000 0.917 82 R HN 0.650 nan 8.270 nan 0.000 0.408 83 S N 0.393 116.074 115.700 -0.032 0.000 2.593 83 S HA 0.295 4.766 4.470 0.001 0.000 0.217 83 S C 0.638 175.224 174.600 -0.023 0.000 0.966 83 S CA 0.225 58.412 58.200 -0.021 0.000 0.914 83 S CB 0.321 63.522 63.200 0.001 0.000 0.776 83 S HN 0.789 nan 8.310 nan 0.000 0.523 84 A N -0.386 122.398 122.820 -0.060 0.000 2.515 84 A HA 0.573 4.893 4.320 0.001 0.000 0.292 84 A C -1.954 175.577 177.584 -0.089 0.000 1.065 84 A CA -1.162 50.867 52.037 -0.012 0.000 0.641 84 A CB -0.224 18.798 19.000 0.038 0.000 1.306 84 A HN 0.334 nan 8.150 nan 0.000 0.441 85 W N -0.404 120.852 121.300 -0.075 0.000 2.359 85 W HA 0.584 5.244 4.660 0.001 0.000 0.344 85 W C -0.262 176.175 176.519 -0.138 0.000 1.170 85 W CA -0.122 57.153 57.345 -0.118 0.000 1.296 85 W CB 1.589 30.981 29.460 -0.113 0.000 1.197 85 W HN 0.405 nan 8.180 nan 0.000 0.618 86 V N 3.083 123.023 119.914 0.043 0.000 2.445 86 V HA 0.339 4.459 4.120 0.001 0.000 0.283 86 V C -0.359 175.682 176.094 -0.088 0.000 1.014 86 V CA -1.159 61.105 62.300 -0.061 0.000 0.852 86 V CB 0.925 32.636 31.823 -0.188 0.000 1.021 86 V HN 0.514 nan 8.190 nan 0.000 0.435 87 R N 3.044 123.524 120.500 -0.033 0.000 2.407 87 R HA 0.779 5.119 4.340 0.001 0.000 0.303 87 R C 0.287 176.559 176.300 -0.047 0.000 0.981 87 R CA -0.367 55.705 56.100 -0.046 0.000 0.905 87 R CB 1.640 31.926 30.300 -0.024 0.000 1.099 87 R HN 0.803 nan 8.270 nan 0.000 0.459 88 A N 3.812 126.597 122.820 -0.059 0.000 2.524 88 A HA 0.065 4.385 4.320 0.001 0.000 0.250 88 A C 0.648 178.223 177.584 -0.014 0.000 1.078 88 A CA 0.163 52.180 52.037 -0.033 0.000 0.761 88 A CB 0.384 19.384 19.000 0.000 0.000 1.012 88 A HN 0.936 nan 8.150 nan 0.000 0.500 89 K N 0.458 120.844 120.400 -0.022 0.000 2.116 89 K HA -0.011 4.309 4.320 0.001 0.000 0.203 89 K C 0.743 177.319 176.600 -0.041 0.000 1.052 89 K CA 1.657 57.918 56.287 -0.044 0.000 0.952 89 K CB 0.041 32.476 32.500 -0.109 0.000 0.729 89 K HN 0.950 nan 8.250 nan 0.000 0.446 90 T N -3.206 111.332 114.554 -0.026 0.000 2.838 90 T HA 0.592 4.942 4.350 0.001 0.000 0.292 90 T C -0.672 174.039 174.700 0.018 0.000 1.113 90 T CA -1.046 61.047 62.100 -0.012 0.000 1.008 90 T CB 1.736 70.590 68.868 -0.023 0.000 1.259 90 T HN 0.049 nan 8.240 nan 0.000 0.520 91 A N 0.159 122.995 122.820 0.027 0.000 2.540 91 A HA 0.497 4.818 4.320 0.001 0.000 0.239 91 A C 0.404 178.028 177.584 0.066 0.000 1.061 91 A CA -0.389 51.680 52.037 0.053 0.000 0.758 91 A CB -1.076 17.948 19.000 0.040 0.000 0.991 91 A HN 0.983 nan 8.150 nan 0.000 0.502 92 C N 1.110 120.480 119.300 0.115 0.000 2.667 92 C HA 0.716 5.176 4.460 0.001 0.000 0.323 92 C C 0.200 175.291 174.990 0.168 0.000 1.214 92 C CA -0.527 58.570 59.018 0.132 0.000 1.721 92 C CB 1.545 29.373 27.740 0.147 0.000 2.275 92 C HN 0.927 nan 8.230 nan 0.000 0.491 93 E N 1.081 121.372 120.200 0.152 0.000 2.182 93 E HA 0.616 4.967 4.350 0.001 0.000 0.258 93 E C -1.689 175.039 176.600 0.214 0.000 0.879 93 E CA -0.139 56.355 56.400 0.158 0.000 0.754 93 E CB 1.119 30.885 29.700 0.110 0.000 1.162 93 E HN 0.516 nan 8.360 nan 0.000 0.419 94 V N 3.108 123.200 119.914 0.297 0.000 2.487 94 V HA 0.586 4.706 4.120 0.001 0.000 0.298 94 V C 0.081 176.386 176.094 0.352 0.000 1.028 94 V CA -0.848 61.668 62.300 0.359 0.000 0.860 94 V CB 1.433 33.547 31.823 0.485 0.000 0.991 94 V HN 0.809 nan 8.190 nan 0.000 0.427 95 A N 4.425 127.454 122.820 0.349 0.000 2.363 95 A HA 0.732 5.053 4.320 0.001 0.000 0.270 95 A C -0.062 177.664 177.584 0.236 0.000 1.121 95 A CA -0.241 51.955 52.037 0.264 0.000 0.800 95 A CB 0.368 19.527 19.000 0.265 0.000 1.052 95 A HN 0.882 nan 8.150 nan 0.000 0.493 96 E N 0.330 120.595 120.200 0.108 0.000 2.340 96 E HA 0.705 5.056 4.350 0.001 0.000 0.273 96 E C -1.220 175.340 176.600 -0.066 0.000 0.891 96 E CA -0.465 55.898 56.400 -0.061 0.000 0.757 96 E CB 2.617 32.236 29.700 -0.136 0.000 1.231 96 E HN 0.676 nan 8.360 nan 0.000 0.439 97 I N 0.315 120.809 120.570 -0.127 0.000 2.908 97 I HA 0.329 4.500 4.170 0.001 0.000 0.300 97 I C -1.132 174.934 176.117 -0.083 0.000 1.385 97 I CA -0.497 60.763 61.300 -0.066 0.000 1.004 97 I CB 2.013 39.994 38.000 -0.032 0.000 1.309 97 I HN 0.672 nan 8.210 nan 0.000 0.449 98 S N 4.517 120.197 115.700 -0.035 0.000 2.617 98 S HA 0.303 4.773 4.470 0.001 0.000 0.269 98 S C 0.783 175.453 174.600 0.117 0.000 1.292 98 S CA -0.214 57.956 58.200 -0.050 0.000 1.010 98 S CB 0.847 64.025 63.200 -0.036 0.000 0.944 98 S HN 0.616 nan 8.310 nan 0.000 0.536 99 Y N 1.660 121.937 120.300 -0.039 0.000 2.128 99 Y HA -0.068 4.483 4.550 0.002 0.000 0.284 99 Y C 2.541 178.474 175.900 0.055 0.000 1.154 99 Y CA 1.554 59.650 58.100 -0.007 0.000 1.149 99 Y CB -1.137 37.293 38.460 -0.050 0.000 0.976 99 Y HN 0.796 nan 8.280 nan 0.000 0.505 100 K N 0.421 120.937 120.400 0.194 0.000 2.032 100 K HA -0.247 4.073 4.320 0.001 0.000 0.209 100 K C 2.113 178.764 176.600 0.085 0.000 1.048 100 K CA 1.935 58.284 56.287 0.102 0.000 0.927 100 K CB -0.118 32.415 32.500 0.056 0.000 0.712 100 K HN -0.033 nan 8.250 nan 0.000 0.441 101 K N -0.341 120.109 120.400 0.084 0.000 2.442 101 K HA -0.107 4.214 4.320 0.001 0.000 0.198 101 K C 1.517 178.183 176.600 0.111 0.000 1.042 101 K CA 0.986 57.304 56.287 0.051 0.000 0.958 101 K CB -0.205 32.307 32.500 0.021 0.000 0.766 101 K HN 0.188 nan 8.250 nan 0.000 0.474 102 F N 0.503 120.459 119.950 0.011 0.000 2.317 102 F HA 0.169 4.696 4.527 0.000 0.000 0.290 102 F C 1.590 177.389 175.800 -0.001 0.000 1.075 102 F CA 0.653 58.667 58.000 0.025 0.000 1.380 102 F CB 0.138 39.163 39.000 0.041 0.000 1.093 102 F HN -0.101 nan 8.300 nan 0.000 0.524 103 R N 0.052 120.567 120.500 0.024 0.000 2.189 103 R HA -0.137 4.203 4.340 0.001 0.000 0.223 103 R C 2.034 178.280 176.300 -0.090 0.000 1.092 103 R CA 1.208 57.254 56.100 -0.090 0.000 0.989 103 R CB -0.508 29.771 30.300 -0.035 0.000 0.876 103 R HN 0.466 nan 8.270 nan 0.000 0.457 104 Q N 0.569 120.340 119.800 -0.049 0.000 2.124 104 Q HA -0.081 4.259 4.340 0.001 0.000 0.202 104 Q C 2.155 178.145 176.000 -0.016 0.000 0.977 104 Q CA 1.126 56.912 55.803 -0.027 0.000 0.850 104 Q CB 0.018 28.741 28.738 -0.026 0.000 0.901 104 Q HN 0.370 nan 8.270 nan 0.000 0.429 105 L N -0.001 121.181 121.223 -0.070 0.000 2.109 105 L HA -0.131 4.209 4.340 0.001 0.000 0.207 105 L C 2.255 179.117 176.870 -0.013 0.000 1.086 105 L CA 0.697 55.541 54.840 0.006 0.000 0.760 105 L CB -0.434 41.534 42.059 -0.152 0.000 0.910 105 L HN 0.255 nan 8.230 nan 0.000 0.437 106 I N 0.067 120.503 120.570 -0.224 0.000 2.208 106 I HA -0.306 3.864 4.170 0.001 0.000 0.245 106 I C 2.124 178.219 176.117 -0.036 0.000 1.097 106 I CA 1.405 62.608 61.300 -0.161 0.000 1.363 106 I CB -0.394 37.483 38.000 -0.205 0.000 1.051 106 I HN 0.386 nan 8.210 nan 0.000 0.413 107 Q N 0.524 120.307 119.800 -0.028 0.000 2.557 107 Q HA -0.059 4.282 4.340 0.001 0.000 0.217 107 Q C 0.917 176.933 176.000 0.026 0.000 0.978 107 Q CA 0.681 56.483 55.803 -0.001 0.000 0.950 107 Q CB 0.027 28.762 28.738 -0.004 0.000 0.991 107 Q HN 0.636 nan 8.270 nan 0.000 0.533 108 V N -4.160 115.793 119.914 0.065 0.000 3.265 108 V HA 0.411 4.531 4.120 0.001 0.000 0.346 108 V C -0.375 175.739 176.094 0.034 0.000 1.447 108 V CA -0.733 61.606 62.300 0.065 0.000 1.179 108 V CB 0.451 32.351 31.823 0.128 0.000 1.103 108 V HN 0.254 nan 8.190 nan 0.000 0.530 109 N N 1.592 120.327 118.700 0.058 0.000 4.385 109 N HA 0.024 4.764 4.740 0.001 0.000 0.119 109 N C -2.408 173.154 175.510 0.087 0.000 1.201 109 N CA 0.381 53.454 53.050 0.039 0.000 1.757 109 N CB 0.692 39.161 38.487 -0.031 0.000 1.617 109 N HN 0.240 nan 8.380 nan 0.000 0.803 110 P HA -0.058 nan 4.420 nan 0.000 0.236 110 P C 0.743 178.071 177.300 0.047 0.000 1.172 110 P CA 0.716 63.830 63.100 0.023 0.000 0.759 110 P CB 0.375 32.085 31.700 0.018 0.000 0.843 111 D N 0.308 120.747 120.400 0.065 0.000 2.144 111 D HA -0.167 4.473 4.640 0.001 0.000 0.200 111 D C 1.766 178.128 176.300 0.103 0.000 0.978 111 D CA 0.495 54.541 54.000 0.077 0.000 0.833 111 D CB -0.764 40.080 40.800 0.073 0.000 0.961 111 D HN -0.020 nan 8.370 nan 0.000 0.470 112 I N 0.290 120.933 120.570 0.123 0.000 2.423 112 I HA -0.140 4.031 4.170 0.001 0.000 0.254 112 I C 1.946 178.127 176.117 0.107 0.000 1.151 112 I CA 0.914 62.283 61.300 0.115 0.000 1.421 112 I CB -0.217 37.837 38.000 0.090 0.000 1.079 112 I HN 0.236 nan 8.210 nan 0.000 0.431 113 L N -1.178 120.085 121.223 0.067 0.000 2.095 113 L HA -0.142 4.198 4.340 0.001 0.000 0.204 113 L C 2.415 179.364 176.870 0.131 0.000 1.080 113 L CA 1.198 56.097 54.840 0.097 0.000 0.759 113 L CB -0.195 41.899 42.059 0.059 0.000 0.914 113 L HN 0.273 nan 8.230 nan 0.000 0.439 114 M N -0.023 119.640 119.600 0.106 0.000 2.108 114 M HA -0.278 4.203 4.480 0.001 0.000 0.261 114 M C 2.291 178.667 176.300 0.126 0.000 1.066 114 M CA 1.834 57.193 55.300 0.099 0.000 1.107 114 M CB -0.292 32.354 32.600 0.077 0.000 1.356 114 M HN 0.046 nan 8.290 nan 0.000 0.406 115 R N -0.288 120.306 120.500 0.157 0.000 2.081 115 R HA -0.160 4.180 4.340 0.001 0.000 0.235 115 R C 2.137 178.612 176.300 0.292 0.000 1.131 115 R CA 1.571 57.794 56.100 0.204 0.000 0.960 115 R CB -0.581 29.854 30.300 0.224 0.000 0.856 115 R HN 0.450 nan 8.270 nan 0.000 0.436 116 L N 0.287 121.703 121.223 0.321 0.000 2.027 116 L HA -0.106 4.235 4.340 0.001 0.000 0.206 116 L C 1.776 178.765 176.870 0.198 0.000 1.074 116 L CA 2.048 57.055 54.840 0.279 0.000 0.745 116 L CB -1.040 41.000 42.059 -0.031 0.000 0.898 116 L HN 0.227 nan 8.230 nan 0.000 0.433 117 S N 0.714 116.507 115.700 0.156 0.000 2.359 117 S HA -0.191 4.280 4.470 0.001 0.000 0.224 117 S C 2.178 176.825 174.600 0.078 0.000 1.035 117 S CA 1.401 59.659 58.200 0.097 0.000 1.018 117 S CB -0.509 62.738 63.200 0.078 0.000 0.876 117 S HN 0.688 nan 8.310 nan 0.000 0.448 118 A N 1.332 124.209 122.820 0.094 0.000 1.892 118 A HA -0.255 4.065 4.320 0.001 0.000 0.218 118 A C 2.085 179.715 177.584 0.077 0.000 1.188 118 A CA 1.817 53.899 52.037 0.075 0.000 0.631 118 A CB -0.799 18.250 19.000 0.082 0.000 0.822 118 A HN 0.565 nan 8.150 nan 0.000 0.447 119 Q N -1.310 118.560 119.800 0.116 0.000 2.226 119 Q HA -0.130 4.210 4.340 0.001 0.000 0.204 119 Q C 2.174 178.225 176.000 0.084 0.000 0.975 119 Q CA 1.476 57.347 55.803 0.114 0.000 0.866 119 Q CB -0.220 28.631 28.738 0.188 0.000 0.915 119 Q HN 0.746 nan 8.270 nan 0.000 0.440 120 M N -0.687 118.956 119.600 0.071 0.000 2.160 120 M HA -0.073 4.407 4.480 0.001 0.000 0.264 120 M C 2.427 178.734 176.300 0.011 0.000 1.073 120 M CA 1.124 56.442 55.300 0.030 0.000 1.142 120 M CB -0.396 32.199 32.600 -0.007 0.000 1.358 120 M HN 0.198 nan 8.290 nan 0.000 0.422 121 A N 0.819 123.644 122.820 0.010 0.000 1.927 121 A HA -0.272 4.048 4.320 0.001 0.000 0.220 121 A C 2.132 179.722 177.584 0.010 0.000 1.185 121 A CA 2.397 54.437 52.037 0.004 0.000 0.639 121 A CB -0.719 18.287 19.000 0.010 0.000 0.820 121 A HN 0.397 nan 8.150 nan 0.000 0.451 122 R N -0.140 120.373 120.500 0.021 0.000 2.062 122 R HA -0.034 4.307 4.340 0.001 0.000 0.231 122 R C 2.212 178.521 176.300 0.014 0.000 1.136 122 R CA 1.929 58.041 56.100 0.020 0.000 0.948 122 R CB -0.648 29.669 30.300 0.028 0.000 0.845 122 R HN 0.543 nan 8.270 nan 0.000 0.430 123 R N -0.110 120.400 120.500 0.017 0.000 2.105 123 R HA -0.133 4.207 4.340 0.001 0.000 0.239 123 R C 2.071 178.370 176.300 -0.001 0.000 1.135 123 R CA 1.417 57.523 56.100 0.010 0.000 0.967 123 R CB -0.604 29.706 30.300 0.016 0.000 0.861 123 R HN 0.171 nan 8.270 nan 0.000 0.442 124 L N 1.259 122.480 121.223 -0.004 0.000 2.005 124 L HA -0.171 4.169 4.340 0.001 0.000 0.207 124 L C 1.999 178.865 176.870 -0.007 0.000 1.072 124 L CA 1.775 56.608 54.840 -0.011 0.000 0.744 124 L CB -0.728 41.320 42.059 -0.018 0.000 0.895 124 L HN 0.141 nan 8.230 nan 0.000 0.433 125 Q N -1.140 118.659 119.800 -0.002 0.000 2.014 125 Q HA -0.230 4.111 4.340 0.001 0.000 0.207 125 Q C 2.110 178.111 176.000 0.002 0.000 0.993 125 Q CA 2.538 58.342 55.803 0.003 0.000 0.850 125 Q CB -0.465 28.277 28.738 0.007 0.000 0.916 125 Q HN 0.436 nan 8.270 nan 0.000 0.417 126 V N 0.448 120.363 119.914 0.001 0.000 2.282 126 V HA -0.312 3.808 4.120 0.001 0.000 0.249 126 V C 2.213 178.300 176.094 -0.011 0.000 1.057 126 V CA 2.314 64.613 62.300 -0.002 0.000 1.032 126 V CB -0.997 30.825 31.823 -0.002 0.000 0.645 126 V HN 0.468 nan 8.190 nan 0.000 0.447 127 T N -0.403 114.142 114.554 -0.014 0.000 2.867 127 T HA -0.144 4.206 4.350 0.001 0.000 0.268 127 T C 2.106 176.792 174.700 -0.024 0.000 1.057 127 T CA 1.624 63.711 62.100 -0.023 0.000 1.136 127 T CB -0.216 68.638 68.868 -0.023 0.000 0.874 127 T HN 0.522 nan 8.240 nan 0.000 0.466 128 S N 0.980 116.671 115.700 -0.016 0.000 2.368 128 S HA -0.082 4.388 4.470 0.001 0.000 0.224 128 S C 1.987 176.581 174.600 -0.011 0.000 1.029 128 S CA 0.774 58.965 58.200 -0.014 0.000 0.988 128 S CB -0.224 62.974 63.200 -0.004 0.000 0.838 128 S HN 0.542 nan 8.310 nan 0.000 0.462 129 E N 1.091 121.290 120.200 -0.002 0.000 2.070 129 E HA -0.230 4.120 4.350 0.001 0.000 0.197 129 E C 1.974 178.569 176.600 -0.007 0.000 1.004 129 E CA 1.242 57.647 56.400 0.008 0.000 0.805 129 E CB -0.047 29.659 29.700 0.009 0.000 0.744 129 E HN 0.333 nan 8.360 nan 0.000 0.451 130 K N -0.185 120.201 120.400 -0.023 0.000 2.103 130 K HA -0.145 4.175 4.320 0.001 0.000 0.207 130 K C 2.019 178.582 176.600 -0.061 0.000 1.048 130 K CA 1.091 57.354 56.287 -0.039 0.000 0.930 130 K CB -0.089 32.383 32.500 -0.047 0.000 0.716 130 K HN -0.001 nan 8.250 nan 0.000 0.444 131 V N 0.393 120.266 119.914 -0.067 0.000 2.332 131 V HA -0.242 3.878 4.120 0.001 0.000 0.248 131 V C 2.230 178.217 176.094 -0.179 0.000 1.055 131 V CA 2.256 64.493 62.300 -0.106 0.000 1.038 131 V CB -0.946 30.823 31.823 -0.090 0.000 0.651 131 V HN 0.546 nan 8.190 nan 0.000 0.450 132 G N 0.019 108.735 108.800 -0.140 0.000 2.433 132 G HA2 -0.257 3.703 3.960 0.001 0.000 0.216 132 G HA3 -0.257 3.703 3.960 0.001 0.000 0.216 132 G C 1.423 176.225 174.900 -0.164 0.000 1.186 132 G CA 0.861 45.837 45.100 -0.206 0.000 0.779 132 G HN 0.507 nan 8.290 nan 0.000 0.543 133 N N 0.752 119.430 118.700 -0.038 0.000 2.037 133 N HA -0.116 4.624 4.740 0.001 0.000 0.196 133 N C 2.299 177.775 175.510 -0.057 0.000 1.034 133 N CA 1.107 54.153 53.050 -0.008 0.000 0.861 133 N CB -0.587 37.896 38.487 -0.007 0.000 1.039 133 N HN 0.288 nan 8.380 nan 0.000 0.427 134 L N 0.610 121.775 121.223 -0.098 0.000 2.079 134 L HA -0.150 4.190 4.340 0.001 0.000 0.210 134 L C 2.366 179.147 176.870 -0.150 0.000 1.081 134 L CA 1.320 56.099 54.840 -0.103 0.000 0.752 134 L CB -0.337 41.661 42.059 -0.101 0.000 0.896 134 L HN 0.163 nan 8.230 nan 0.000 0.433 135 A N -1.070 121.574 122.820 -0.293 0.000 1.975 135 A HA -0.057 4.263 4.320 0.001 0.000 0.215 135 A C 1.745 179.114 177.584 -0.357 0.000 1.170 135 A CA 1.108 52.883 52.037 -0.435 0.000 0.656 135 A CB -0.297 18.244 19.000 -0.765 0.000 0.821 135 A HN 0.348 nan 8.150 nan 0.000 0.449 136 F N -0.605 119.341 119.950 -0.007 0.000 2.653 136 F HA 0.394 4.921 4.527 -0.000 0.000 0.288 136 F C 0.644 176.440 175.800 -0.006 0.000 1.121 136 F CA -0.535 57.462 58.000 -0.006 0.000 1.384 136 F CB -0.208 38.789 39.000 -0.005 0.000 1.115 136 F HN -0.082 nan 8.300 nan 0.000 0.599 137 L N 1.564 122.875 121.223 0.146 0.000 2.357 137 L HA 0.291 4.631 4.340 0.001 0.000 0.273 137 L C -0.065 176.832 176.870 0.045 0.000 1.080 137 L CA -1.012 53.879 54.840 0.086 0.000 0.803 137 L CB 0.768 42.865 42.059 0.064 0.000 1.174 137 L HN 0.078 nan 8.230 nan 0.000 0.443 138 D N 1.333 121.755 120.400 0.037 0.000 2.414 138 D HA 0.108 4.748 4.640 0.001 0.000 0.251 138 D C 1.052 177.359 176.300 0.011 0.000 1.252 138 D CA -0.650 53.362 54.000 0.020 0.000 0.999 138 D CB 0.548 41.359 40.800 0.019 0.000 1.093 138 D HN 0.182 nan 8.370 nan 0.000 0.515 139 V N -0.341 119.575 119.914 0.003 0.000 2.287 139 V HA -0.275 3.845 4.120 0.001 0.000 0.248 139 V C 2.450 178.544 176.094 0.000 0.000 1.053 139 V CA 2.460 64.758 62.300 -0.002 0.000 1.027 139 V CB -1.393 30.427 31.823 -0.006 0.000 0.646 139 V HN 0.690 nan 8.190 nan 0.000 0.447 140 T N 0.835 115.391 114.554 0.003 0.000 2.665 140 T HA -0.190 4.160 4.350 0.001 0.000 0.268 140 T C 1.950 176.654 174.700 0.007 0.000 1.035 140 T CA 1.933 64.035 62.100 0.004 0.000 1.151 140 T CB -0.867 68.004 68.868 0.005 0.000 0.862 140 T HN 0.663 nan 8.240 nan 0.000 0.438 141 G N 1.468 110.275 108.800 0.012 0.000 2.421 141 G HA2 -0.225 3.735 3.960 0.001 0.000 0.216 141 G HA3 -0.225 3.735 3.960 0.001 0.000 0.216 141 G C 1.725 176.633 174.900 0.014 0.000 1.171 141 G CA 0.430 45.540 45.100 0.017 0.000 0.775 141 G HN 0.425 nan 8.290 nan 0.000 0.543 142 R N -0.032 120.474 120.500 0.009 0.000 2.073 142 R HA 0.034 4.374 4.340 0.001 0.000 0.234 142 R C 2.605 178.903 176.300 -0.002 0.000 1.134 142 R CA 1.149 57.250 56.100 0.002 0.000 0.952 142 R CB -0.540 29.755 30.300 -0.007 0.000 0.850 142 R HN 0.377 nan 8.270 nan 0.000 0.433 143 I N 0.989 121.557 120.570 -0.004 0.000 2.127 143 I HA -0.290 3.880 4.170 0.001 0.000 0.241 143 I C 2.749 178.865 176.117 -0.003 0.000 1.075 143 I CA 1.327 62.623 61.300 -0.006 0.000 1.334 143 I CB -0.637 37.359 38.000 -0.008 0.000 1.040 143 I HN 0.187 nan 8.210 nan 0.000 0.405 144 A N 0.410 123.230 122.820 0.001 0.000 1.884 144 A HA -0.363 3.957 4.320 0.001 0.000 0.219 144 A C 2.230 179.818 177.584 0.006 0.000 1.197 144 A CA 2.495 54.535 52.037 0.004 0.000 0.637 144 A CB -0.887 18.119 19.000 0.010 0.000 0.827 144 A HN 0.459 nan 8.150 nan 0.000 0.450 145 Q N -0.632 119.173 119.800 0.008 0.000 2.077 145 Q HA -0.149 4.191 4.340 0.001 0.000 0.206 145 Q C 2.079 178.083 176.000 0.007 0.000 0.989 145 Q CA 2.799 58.608 55.803 0.010 0.000 0.853 145 Q CB -1.037 27.708 28.738 0.011 0.000 0.907 145 Q HN 0.591 nan 8.270 nan 0.000 0.418 146 T N 0.891 115.447 114.554 0.002 0.000 2.746 146 T HA -0.085 4.265 4.350 0.001 0.000 0.267 146 T C 1.713 176.419 174.700 0.011 0.000 1.039 146 T CA 1.335 63.437 62.100 0.003 0.000 1.142 146 T CB -0.257 68.608 68.868 -0.005 0.000 0.866 146 T HN 0.234 nan 8.240 nan 0.000 0.444 147 L N 0.192 121.417 121.223 0.003 0.000 2.012 147 L HA -0.096 4.244 4.340 0.001 0.000 0.210 147 L C 2.444 179.314 176.870 0.001 0.000 1.073 147 L CA 0.841 55.680 54.840 -0.003 0.000 0.748 147 L CB -0.597 41.452 42.059 -0.016 0.000 0.891 147 L HN 0.211 nan 8.230 nan 0.000 0.431 148 L N 0.048 121.274 121.223 0.005 0.000 2.042 148 L HA -0.219 4.121 4.340 0.001 0.000 0.210 148 L C 2.097 178.976 176.870 0.015 0.000 1.076 148 L CA 1.893 56.739 54.840 0.010 0.000 0.749 148 L CB -0.879 41.188 42.059 0.013 0.000 0.893 148 L HN 0.289 nan 8.230 nan 0.000 0.432 149 N N -0.932 117.780 118.700 0.019 0.000 2.051 149 N HA -0.181 4.560 4.740 0.001 0.000 0.192 149 N C 1.859 177.392 175.510 0.039 0.000 1.049 149 N CA 1.123 54.190 53.050 0.028 0.000 0.845 149 N CB -0.301 38.203 38.487 0.028 0.000 1.031 149 N HN 0.196 nan 8.380 nan 0.000 0.425 150 L N 0.928 122.181 121.223 0.050 0.000 2.151 150 L HA -0.276 4.065 4.340 0.001 0.000 0.215 150 L C 2.358 179.243 176.870 0.026 0.000 1.084 150 L CA 1.061 55.938 54.840 0.062 0.000 0.764 150 L CB -0.560 41.535 42.059 0.060 0.000 0.891 150 L HN 0.313 nan 8.230 nan 0.000 0.435 151 A N -1.001 121.826 122.820 0.012 0.000 2.066 151 A HA -0.125 4.196 4.320 0.001 0.000 0.218 151 A C 2.200 179.788 177.584 0.008 0.000 1.157 151 A CA 1.113 53.151 52.037 0.001 0.000 0.670 151 A CB -0.134 18.863 19.000 -0.004 0.000 0.804 151 A HN 0.202 nan 8.150 nan 0.000 0.453 152 K N 0.160 120.570 120.400 0.017 0.000 2.262 152 K HA 0.079 4.400 4.320 0.001 0.000 0.200 152 K C 0.530 177.139 176.600 0.016 0.000 1.049 152 K CA 0.122 56.420 56.287 0.018 0.000 0.979 152 K CB -0.185 32.328 32.500 0.022 0.000 0.773 152 K HN 0.478 nan 8.250 nan 0.000 0.474 153 Q N 1.462 121.274 119.800 0.020 0.000 2.369 153 Q HA -0.049 4.291 4.340 0.001 0.000 0.295 153 Q C -1.466 174.527 176.000 -0.012 0.000 1.075 153 Q CA -0.508 55.302 55.803 0.011 0.000 0.941 153 Q CB 0.173 28.914 28.738 0.005 0.000 1.260 153 Q HN 0.048 nan 8.270 nan 0.000 0.417 154 P HA -0.167 nan 4.420 nan 0.000 0.220 154 P C 0.412 177.691 177.300 -0.035 0.000 1.148 154 P CA 1.264 64.350 63.100 -0.023 0.000 0.803 154 P CB 0.149 31.835 31.700 -0.023 0.000 0.782 155 D N -0.204 120.160 120.400 -0.060 0.000 2.338 155 D HA 0.071 4.711 4.640 0.001 0.000 0.239 155 D C 0.458 176.725 176.300 -0.055 0.000 1.095 155 D CA -0.127 53.831 54.000 -0.070 0.000 0.888 155 D CB -0.301 40.427 40.800 -0.119 0.000 0.899 155 D HN 0.061 nan 8.370 nan 0.000 0.525 156 A N 0.598 123.396 122.820 -0.038 0.000 2.328 156 A HA 0.530 4.850 4.320 0.001 0.000 0.284 156 A C 0.244 177.821 177.584 -0.011 0.000 1.160 156 A CA -0.572 51.450 52.037 -0.025 0.000 0.818 156 A CB 0.606 19.596 19.000 -0.016 0.000 1.087 156 A HN 0.150 nan 8.150 nan 0.000 0.504 157 M N 0.955 120.553 119.600 -0.004 0.000 2.368 157 M HA 0.330 4.810 4.480 0.001 0.000 0.311 157 M C 0.682 177.002 176.300 0.032 0.000 1.168 157 M CA -0.041 55.266 55.300 0.013 0.000 1.044 157 M CB 1.455 34.066 32.600 0.018 0.000 1.506 157 M HN 0.698 nan 8.290 nan 0.000 0.475 158 T N 0.113 114.692 114.554 0.042 0.000 2.799 158 T HA 0.334 4.684 4.350 0.001 0.000 0.286 158 T C -1.255 173.506 174.700 0.101 0.000 0.973 158 T CA -0.333 61.804 62.100 0.061 0.000 1.035 158 T CB 0.251 69.141 68.868 0.037 0.000 0.932 158 T HN 0.657 nan 8.240 nan 0.000 0.469 159 H N 4.546 123.620 119.070 0.008 0.000 2.670 159 H HA 0.541 5.098 4.556 0.001 0.000 0.361 159 H C -1.620 173.727 175.328 0.032 0.000 1.169 159 H CA -1.868 54.188 56.048 0.015 0.000 1.198 159 H CB 1.997 31.764 29.762 0.009 0.000 1.700 159 H HN 0.350 nan 8.280 nan 0.000 0.542 160 P HA -0.118 nan 4.420 nan 0.000 0.218 160 P C -0.011 177.312 177.300 0.039 0.000 1.149 160 P CA 1.278 64.260 63.100 -0.197 0.000 0.817 160 P CB 0.466 31.987 31.700 -0.298 0.000 0.785 161 D N -0.862 119.730 120.400 0.321 0.000 2.340 161 D HA 0.244 4.885 4.640 0.001 0.000 0.217 161 D C 1.400 177.946 176.300 0.410 0.000 1.081 161 D CA 0.611 54.863 54.000 0.419 0.000 0.842 161 D CB 1.102 42.265 40.800 0.606 0.000 0.934 161 D HN 0.251 nan 8.370 nan 0.000 0.511 162 G N 0.485 109.475 108.800 0.316 0.000 2.534 162 G HA2 0.169 4.129 3.960 0.001 0.000 0.142 162 G HA3 0.169 4.129 3.960 0.001 0.000 0.142 162 G C -1.581 173.396 174.900 0.129 0.000 1.178 162 G CA -0.739 44.469 45.100 0.180 0.000 1.037 162 G HN 0.018 nan 8.290 nan 0.000 0.474 163 M N 1.267 120.894 119.600 0.046 0.000 2.294 163 M HA 0.626 5.107 4.480 0.001 0.000 0.335 163 M C -0.296 175.981 176.300 -0.040 0.000 1.079 163 M CA -0.498 54.817 55.300 0.024 0.000 0.982 163 M CB 1.873 34.479 32.600 0.010 0.000 1.651 163 M HN 0.550 nan 8.290 nan 0.000 0.437 164 Q N 4.723 124.512 119.800 -0.019 0.000 2.256 164 Q HA 0.763 5.104 4.340 0.001 0.000 0.257 164 Q C -1.352 174.617 176.000 -0.052 0.000 0.936 164 Q CA -0.591 55.168 55.803 -0.072 0.000 0.903 164 Q CB 1.323 30.045 28.738 -0.026 0.000 1.263 164 Q HN 0.850 nan 8.270 nan 0.000 0.440 165 I N -0.567 119.962 120.570 -0.068 0.000 3.074 165 I HA 0.635 4.805 4.170 0.001 0.000 0.310 165 I C -1.438 174.652 176.117 -0.045 0.000 1.153 165 I CA -1.173 60.097 61.300 -0.049 0.000 0.993 165 I CB 2.308 40.283 38.000 -0.042 0.000 1.237 165 I HN 0.280 nan 8.210 nan 0.000 0.443 166 K N 4.725 125.101 120.400 -0.040 0.000 2.413 166 K HA 0.740 5.060 4.320 0.001 0.000 0.257 166 K C -1.259 175.325 176.600 -0.028 0.000 0.946 166 K CA -0.440 55.827 56.287 -0.033 0.000 0.823 166 K CB 2.494 34.974 32.500 -0.034 0.000 1.109 166 K HN 0.847 nan 8.250 nan 0.000 0.427 167 I N 0.374 120.934 120.570 -0.016 0.000 2.842 167 I HA 0.193 4.364 4.170 0.001 0.000 0.296 167 I C -0.830 175.285 176.117 -0.003 0.000 1.538 167 I CA -0.383 60.917 61.300 -0.001 0.000 0.994 167 I CB 2.379 40.391 38.000 0.020 0.000 1.372 167 I HN 0.693 nan 8.210 nan 0.000 0.478 168 T N 1.871 116.426 114.554 0.002 0.000 2.927 168 T HA 0.494 4.844 4.350 0.001 0.000 0.281 168 T C 0.840 175.537 174.700 -0.006 0.000 0.998 168 T CA -0.512 61.585 62.100 -0.005 0.000 1.019 168 T CB 1.737 70.602 68.868 -0.006 0.000 1.061 168 T HN 0.691 nan 8.240 nan 0.000 0.518 169 R N 0.194 120.687 120.500 -0.012 0.000 2.092 169 R HA -0.010 4.331 4.340 0.001 0.000 0.231 169 R C 2.686 178.978 176.300 -0.013 0.000 1.119 169 R CA 1.368 57.460 56.100 -0.014 0.000 0.970 169 R CB -0.665 29.625 30.300 -0.017 0.000 0.864 169 R HN 0.775 nan 8.270 nan 0.000 0.440 170 Q N 0.593 120.384 119.800 -0.014 0.000 2.030 170 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 170 Q C 1.912 177.903 176.000 -0.015 0.000 0.986 170 Q CA 1.833 57.626 55.803 -0.017 0.000 0.843 170 Q CB 0.009 28.736 28.738 -0.018 0.000 0.904 170 Q HN 0.391 nan 8.270 nan 0.000 0.420 171 E N -0.183 120.015 120.200 -0.004 0.000 2.051 171 E HA -0.187 4.163 4.350 0.001 0.000 0.192 171 E C 1.995 178.596 176.600 0.002 0.000 0.991 171 E CA 1.077 57.482 56.400 0.008 0.000 0.799 171 E CB -0.089 29.635 29.700 0.039 0.000 0.748 171 E HN 0.404 nan 8.360 nan 0.000 0.449 172 I N 0.499 121.071 120.570 0.004 0.000 2.208 172 I HA -0.232 3.939 4.170 0.001 0.000 0.245 172 I C 2.460 178.566 176.117 -0.019 0.000 1.097 172 I CA 1.259 62.557 61.300 -0.004 0.000 1.363 172 I CB -0.448 37.549 38.000 -0.005 0.000 1.051 172 I HN 0.198 nan 8.210 nan 0.000 0.413 173 G N -0.266 108.522 108.800 -0.020 0.000 2.470 173 G HA2 -0.225 3.735 3.960 0.001 0.000 0.220 173 G HA3 -0.225 3.735 3.960 0.001 0.000 0.220 173 G C 1.432 176.313 174.900 -0.033 0.000 1.121 173 G CA 0.325 45.410 45.100 -0.025 0.000 0.766 173 G HN 0.466 nan 8.290 nan 0.000 0.553 174 Q N -0.716 119.062 119.800 -0.036 0.000 2.320 174 Q HA 0.368 4.709 4.340 0.001 0.000 0.201 174 Q C 1.669 177.629 176.000 -0.066 0.000 0.910 174 Q CA -0.155 55.619 55.803 -0.049 0.000 0.946 174 Q CB 0.363 29.073 28.738 -0.048 0.000 1.062 174 Q HN 0.523 nan 8.270 nan 0.000 0.503 175 I N -0.880 119.651 120.570 -0.064 0.000 3.565 175 I HA -0.065 4.105 4.170 0.001 0.000 0.287 175 I C 1.775 177.853 176.117 -0.065 0.000 1.193 175 I CA 0.418 61.666 61.300 -0.086 0.000 1.402 175 I CB 0.557 38.505 38.000 -0.087 0.000 1.284 175 I HN 0.042 nan 8.210 nan 0.000 0.454 176 V N -1.028 118.858 119.914 -0.046 0.000 3.608 176 V HA 0.412 4.533 4.120 0.001 0.000 0.269 176 V C 1.120 177.192 176.094 -0.037 0.000 1.245 176 V CA 0.416 62.693 62.300 -0.038 0.000 1.138 176 V CB -0.746 31.060 31.823 -0.027 0.000 0.841 176 V HN 0.512 nan 8.190 nan 0.000 0.451 177 G N 0.948 109.724 108.800 -0.039 0.000 2.370 177 G HA2 -0.205 3.755 3.960 0.001 0.000 0.295 177 G HA3 -0.205 3.755 3.960 0.001 0.000 0.295 177 G C -0.038 174.844 174.900 -0.030 0.000 1.045 177 G CA 0.572 45.650 45.100 -0.037 0.000 1.199 177 G HN 1.954 nan 8.290 nan 0.000 0.513 178 C N -0.928 118.356 119.300 -0.027 0.000 3.332 178 C HA 0.952 5.412 4.460 0.001 0.000 0.329 178 C C 0.857 175.834 174.990 -0.022 0.000 1.434 178 C CA -0.006 58.998 59.018 -0.023 0.000 1.314 178 C CB 1.411 29.139 27.740 -0.019 0.000 1.664 178 C HN 1.902 nan 8.230 nan 0.000 0.457 179 S N 0.583 116.271 115.700 -0.020 0.000 2.600 179 S HA 0.308 4.779 4.470 0.001 0.000 0.265 179 S C 1.095 175.684 174.600 -0.019 0.000 1.325 179 S CA 0.148 58.336 58.200 -0.019 0.000 1.002 179 S CB 0.503 63.693 63.200 -0.017 0.000 0.921 179 S HN 1.176 nan 8.310 nan 0.000 0.554 180 R N 0.417 120.906 120.500 -0.019 0.000 2.153 180 R HA 0.035 4.375 4.340 0.001 0.000 0.218 180 R C 1.392 177.681 176.300 -0.017 0.000 1.072 180 R CA 1.170 57.259 56.100 -0.019 0.000 0.990 180 R CB -0.544 29.744 30.300 -0.019 0.000 0.889 180 R HN 0.657 nan 8.270 nan 0.000 0.452 181 E N 0.993 121.183 120.200 -0.016 0.000 2.031 181 E HA -0.103 4.247 4.350 0.001 0.000 0.193 181 E C 1.990 178.581 176.600 -0.015 0.000 0.994 181 E CA 2.163 58.554 56.400 -0.015 0.000 0.800 181 E CB -0.354 29.338 29.700 -0.014 0.000 0.752 181 E HN 0.256 nan 8.360 nan 0.000 0.447 182 T N 0.415 114.960 114.554 -0.015 0.000 2.684 182 T HA -0.164 4.187 4.350 0.001 0.000 0.267 182 T C 1.963 176.655 174.700 -0.014 0.000 1.036 182 T CA 1.376 63.468 62.100 -0.014 0.000 1.148 182 T CB -0.350 68.510 68.868 -0.013 0.000 0.863 182 T HN -0.045 nan 8.240 nan 0.000 0.436 183 V N 1.435 121.339 119.914 -0.016 0.000 2.252 183 V HA -0.209 3.912 4.120 0.001 0.000 0.249 183 V C 2.858 178.941 176.094 -0.018 0.000 1.056 183 V CA 2.124 64.414 62.300 -0.017 0.000 1.022 183 V CB -1.527 30.285 31.823 -0.017 0.000 0.641 183 V HN 0.605 nan 8.190 nan 0.000 0.445 184 G N 0.016 108.805 108.800 -0.019 0.000 2.476 184 G HA2 -0.289 3.672 3.960 0.001 0.000 0.218 184 G HA3 -0.289 3.672 3.960 0.001 0.000 0.218 184 G C 1.706 176.593 174.900 -0.022 0.000 1.164 184 G CA 1.131 46.218 45.100 -0.022 0.000 0.768 184 G HN 0.513 nan 8.290 nan 0.000 0.560 185 R N -0.128 120.361 120.500 -0.018 0.000 2.075 185 R HA 0.117 4.457 4.340 0.001 0.000 0.232 185 R C 2.605 178.896 176.300 -0.015 0.000 1.126 185 R CA 1.029 57.119 56.100 -0.016 0.000 0.963 185 R CB -0.447 29.846 30.300 -0.012 0.000 0.858 185 R HN 0.360 nan 8.270 nan 0.000 0.435 186 I N 0.820 121.382 120.570 -0.014 0.000 2.226 186 I HA -0.272 3.898 4.170 0.001 0.000 0.245 186 I C 2.145 178.253 176.117 -0.015 0.000 1.100 186 I CA 0.885 62.178 61.300 -0.012 0.000 1.374 186 I CB -0.197 37.797 38.000 -0.010 0.000 1.057 186 I HN 0.103 nan 8.210 nan 0.000 0.413 187 L N 1.177 122.388 121.223 -0.021 0.000 2.012 187 L HA -0.247 4.093 4.340 0.001 0.000 0.210 187 L C 2.473 179.326 176.870 -0.029 0.000 1.073 187 L CA 1.890 56.714 54.840 -0.028 0.000 0.748 187 L CB -0.867 41.171 42.059 -0.035 0.000 0.891 187 L HN 0.149 nan 8.230 nan 0.000 0.431 188 K N -0.681 119.701 120.400 -0.029 0.000 2.147 188 K HA -0.148 4.173 4.320 0.001 0.000 0.205 188 K C 1.913 178.503 176.600 -0.016 0.000 1.049 188 K CA 1.696 57.966 56.287 -0.029 0.000 0.936 188 K CB -0.238 32.245 32.500 -0.028 0.000 0.722 188 K HN 0.307 nan 8.250 nan 0.000 0.446 189 M N -0.155 119.439 119.600 -0.010 0.000 2.236 189 M HA -0.012 4.469 4.480 0.001 0.000 0.266 189 M C 1.939 178.242 176.300 0.005 0.000 1.070 189 M CA 1.137 56.436 55.300 -0.002 0.000 1.137 189 M CB -0.199 32.400 32.600 -0.001 0.000 1.378 189 M HN 0.046 nan 8.290 nan 0.000 0.426 190 L N -0.099 121.125 121.223 0.003 0.000 2.191 190 L HA -0.191 4.149 4.340 0.001 0.000 0.212 190 L C 2.394 179.280 176.870 0.027 0.000 1.103 190 L CA 1.199 56.047 54.840 0.012 0.000 0.769 190 L CB -0.588 41.473 42.059 0.003 0.000 0.908 190 L HN 0.406 nan 8.230 nan 0.000 0.438 191 E N 0.109 120.318 120.200 0.015 0.000 2.112 191 E HA -0.203 4.147 4.350 0.001 0.000 0.190 191 E C 1.507 178.131 176.600 0.041 0.000 0.979 191 E CA 0.742 57.162 56.400 0.033 0.000 0.814 191 E CB 0.220 29.920 29.700 -0.001 0.000 0.762 191 E HN 0.344 nan 8.360 nan 0.000 0.460 192 D N 0.685 121.098 120.400 0.021 0.000 2.265 192 D HA -0.136 4.504 4.640 0.001 0.000 0.208 192 D C 0.772 177.087 176.300 0.025 0.000 0.977 192 D CA 0.978 54.989 54.000 0.019 0.000 0.871 192 D CB 0.053 40.858 40.800 0.009 0.000 0.925 192 D HN 0.319 nan 8.370 nan 0.000 0.485 193 Q N 0.288 120.107 119.800 0.032 0.000 2.211 193 Q HA 0.137 4.477 4.340 0.001 0.000 0.231 193 Q C -0.313 175.719 176.000 0.053 0.000 0.865 193 Q CA -0.318 55.505 55.803 0.034 0.000 0.997 193 Q CB 0.265 29.021 28.738 0.029 0.000 1.101 193 Q HN 0.058 nan 8.270 nan 0.000 0.468 194 N N 0.616 119.360 118.700 0.072 0.000 2.701 194 N HA -0.223 4.518 4.740 0.001 0.000 0.250 194 N C 0.210 175.846 175.510 0.210 0.000 1.046 194 N CA 0.800 53.917 53.050 0.111 0.000 0.733 194 N CB -1.033 37.458 38.487 0.007 0.000 0.973 194 N HN 0.449 nan 8.380 nan 0.000 0.541 195 L N -1.143 120.202 121.223 0.203 0.000 2.253 195 L HA 0.222 4.562 4.340 0.001 0.000 0.205 195 L C 1.025 178.023 176.870 0.214 0.000 1.078 195 L CA 0.664 55.630 54.840 0.209 0.000 0.805 195 L CB 0.058 42.172 42.059 0.092 0.000 0.963 195 L HN 0.246 nan 8.230 nan 0.000 0.459 196 I N -5.308 115.313 120.570 0.085 0.000 3.006 196 I HA 0.447 4.618 4.170 0.001 0.000 0.306 196 I C -0.514 175.519 176.117 -0.139 0.000 1.250 196 I CA -0.678 60.494 61.300 -0.213 0.000 0.996 196 I CB 2.124 40.033 38.000 -0.152 0.000 1.261 196 I HN -0.314 nan 8.210 nan 0.000 0.442 197 S N 2.866 118.383 115.700 -0.305 0.000 2.498 197 S HA 0.874 5.344 4.470 0.001 0.000 0.324 197 S C -0.450 174.109 174.600 -0.069 0.000 1.071 197 S CA -0.221 57.939 58.200 -0.067 0.000 1.113 197 S CB 0.503 63.726 63.200 0.040 0.000 0.976 197 S HN 1.103 nan 8.310 nan 0.000 0.462 198 A N 4.588 127.351 122.820 -0.096 0.000 2.260 198 A HA 0.672 4.992 4.320 0.001 0.000 0.314 198 A C -0.973 176.468 177.584 -0.238 0.000 1.257 198 A CA -0.512 51.458 52.037 -0.113 0.000 0.871 198 A CB 0.227 19.161 19.000 -0.110 0.000 1.166 198 A HN 0.978 nan 8.150 nan 0.000 0.522 199 H N 1.400 120.443 119.070 -0.045 0.000 2.917 199 H HA 0.492 5.048 4.556 0.001 0.000 0.279 199 H C 0.918 176.229 175.328 -0.027 0.000 1.211 199 H CA 0.756 56.788 56.048 -0.028 0.000 1.534 199 H CB 1.144 30.893 29.762 -0.022 0.000 1.581 199 H HN 1.434 nan 8.280 nan 0.000 0.510 200 G N 1.980 110.805 108.800 0.043 0.000 2.561 200 G HA2 -0.384 3.576 3.960 0.001 0.000 0.289 200 G HA3 -0.384 3.576 3.960 0.001 0.000 0.289 200 G C 0.947 175.853 174.900 0.010 0.000 1.169 200 G CA 0.389 45.504 45.100 0.026 0.000 0.980 200 G HN 0.529 nan 8.290 nan 0.000 0.550 201 K N 0.815 121.220 120.400 0.009 0.000 2.426 201 K HA 0.204 4.524 4.320 0.001 0.000 0.193 201 K C 0.534 177.129 176.600 -0.008 0.000 1.028 201 K CA 0.718 57.003 56.287 -0.004 0.000 1.047 201 K CB 0.172 32.668 32.500 -0.006 0.000 0.821 201 K HN 0.383 nan 8.250 nan 0.000 0.513 202 T N 1.646 116.202 114.554 0.005 0.000 2.771 202 T HA 0.393 4.743 4.350 0.001 0.000 0.291 202 T C -0.114 174.573 174.700 -0.021 0.000 0.954 202 T CA -0.131 61.963 62.100 -0.009 0.000 1.045 202 T CB 0.978 69.846 68.868 0.001 0.000 0.917 202 T HN 0.001 nan 8.240 nan 0.000 0.484 203 I N 3.458 123.988 120.570 -0.065 0.000 2.478 203 I HA 0.349 4.519 4.170 0.001 0.000 0.287 203 I C -0.621 175.388 176.117 -0.180 0.000 1.042 203 I CA -1.082 60.157 61.300 -0.103 0.000 1.067 203 I CB 2.085 40.034 38.000 -0.086 0.000 1.233 203 I HN 0.284 nan 8.210 nan 0.000 0.431 204 V N 6.947 126.687 119.914 -0.290 0.000 2.394 204 V HA 0.325 4.446 4.120 0.001 0.000 0.282 204 V C 0.086 175.879 176.094 -0.502 0.000 1.031 204 V CA -0.718 61.315 62.300 -0.445 0.000 0.881 204 V CB 1.761 33.160 31.823 -0.707 0.000 0.982 204 V HN 0.378 nan 8.190 nan 0.000 0.451 205 V N 5.663 125.377 119.914 -0.334 0.000 2.333 205 V HA 0.305 4.426 4.120 0.001 0.000 0.274 205 V C -0.396 175.587 176.094 -0.186 0.000 1.028 205 V CA -0.732 61.417 62.300 -0.251 0.000 0.851 205 V CB 0.463 32.221 31.823 -0.108 0.000 1.000 205 V HN 0.682 nan 8.190 nan 0.000 0.456 206 Y N 3.337 123.636 120.300 -0.003 0.000 2.620 206 Y HA 0.309 4.860 4.550 0.001 0.000 0.330 206 Y C 1.447 177.360 175.900 0.022 0.000 1.186 206 Y CA 0.623 58.734 58.100 0.018 0.000 1.467 206 Y CB 0.053 38.525 38.460 0.019 0.000 1.262 206 Y HN 0.771 nan 8.280 nan 0.000 0.550 207 G N 0.000 108.929 108.800 0.215 0.000 5.446 207 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 207 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 207 G CA 0.000 45.174 45.100 0.124 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925