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 2vpw_1_F DATA FIRST_RESID 1 DATA SEQUENCE MPRYAMAIDL SLCVGCAACA VACKMENEVP PGVFNLWIRE REVGEYPNLV DATA SEQUENCE VEFRPEQCLH CENPPCVPVC PTGASYQTKD GLVLVDPKKC IACGACIAAC DATA SEQUENCE PYDARYLHPA GYVSKCTFCA HRLEKGKVPA CVETCPTYCR TFGDLEDPES DATA SEQUENCE PVAKALKAAE RVDVLRPEQG TRPKLFYLNA PSKKGLTRES EVHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.269 55.300 -0.052 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 P HA 0.575 nan 4.420 nan 0.000 0.297 2 P C -0.940 176.184 177.300 -0.293 0.000 1.307 2 P CA -0.368 62.565 63.100 -0.278 0.000 0.773 2 P CB 0.738 32.147 31.700 -0.484 0.000 1.265 3 R N 0.117 120.439 120.500 -0.296 0.000 2.472 3 R HA 0.314 4.654 4.340 -0.000 0.000 0.294 3 R C -0.822 175.377 176.300 -0.169 0.000 1.243 3 R CA -0.438 55.560 56.100 -0.169 0.000 1.023 3 R CB 0.447 30.712 30.300 -0.057 0.000 1.157 3 R HN 0.542 nan 8.270 nan 0.000 0.530 4 Y N 1.566 121.866 120.300 -0.000 0.000 2.544 4 Y HA 0.220 4.769 4.550 -0.000 0.000 0.330 4 Y C 0.863 176.756 175.900 -0.013 0.000 1.136 4 Y CA 0.084 58.134 58.100 -0.084 0.000 1.417 4 Y CB 0.967 39.496 38.460 0.115 0.000 1.229 4 Y HN 0.569 nan 8.280 nan 0.000 0.532 5 A N 3.960 126.693 122.820 -0.145 0.000 2.594 5 A HA 0.793 5.113 4.320 -0.000 0.000 0.291 5 A C -1.625 175.832 177.584 -0.213 0.000 1.105 5 A CA -0.928 51.125 52.037 0.027 0.000 0.694 5 A CB 1.797 20.957 19.000 0.267 0.000 1.291 5 A HN 0.673 nan 8.150 nan 0.000 0.410 6 M N 0.874 120.557 119.600 0.137 0.000 2.395 6 M HA 0.781 5.261 4.480 -0.000 0.000 0.307 6 M C -0.684 175.709 176.300 0.155 0.000 1.091 6 M CA -0.142 55.246 55.300 0.147 0.000 0.919 6 M CB 1.889 34.621 32.600 0.220 0.000 1.662 6 M HN 1.512 nan 8.290 nan 0.000 0.440 7 A N 5.414 128.298 122.820 0.107 0.000 2.386 7 A HA 0.898 5.218 4.320 -0.000 0.000 0.311 7 A C -1.431 176.181 177.584 0.047 0.000 1.068 7 A CA -0.651 51.447 52.037 0.103 0.000 0.743 7 A CB 1.063 20.123 19.000 0.099 0.000 1.258 7 A HN 0.859 nan 8.150 nan 0.000 0.429 8 I N 1.880 122.467 120.570 0.029 0.000 2.439 8 I HA 0.231 4.401 4.170 -0.000 0.000 0.285 8 I C -0.990 175.213 176.117 0.142 0.000 1.021 8 I CA -0.555 60.790 61.300 0.075 0.000 1.091 8 I CB 2.009 40.061 38.000 0.087 0.000 1.242 8 I HN 0.625 nan 8.210 nan 0.000 0.439 9 D N 7.227 127.695 120.400 0.115 0.000 2.393 9 D HA 0.186 4.826 4.640 -0.000 0.000 0.232 9 D C 0.874 177.252 176.300 0.129 0.000 1.192 9 D CA -0.038 54.031 54.000 0.115 0.000 0.882 9 D CB 1.033 41.884 40.800 0.085 0.000 1.038 9 D HN 0.477 nan 8.370 nan 0.000 0.499 10 L N 2.670 123.987 121.223 0.157 0.000 2.465 10 L HA -0.109 4.231 4.340 -0.000 0.000 0.224 10 L C 2.245 179.193 176.870 0.132 0.000 1.145 10 L CA 0.606 55.537 54.840 0.152 0.000 0.834 10 L CB -0.394 41.744 42.059 0.132 0.000 0.944 10 L HN 0.355 nan 8.230 nan 0.000 0.451 11 S N -0.472 115.290 115.700 0.104 0.000 2.489 11 S HA 0.001 4.470 4.470 -0.000 0.000 0.228 11 S C 1.663 176.311 174.600 0.080 0.000 0.995 11 S CA 0.468 58.721 58.200 0.089 0.000 0.934 11 S CB -0.084 63.156 63.200 0.068 0.000 0.771 11 S HN 0.462 nan 8.310 nan 0.000 0.522 12 L N 0.207 121.474 121.223 0.074 0.000 2.575 12 L HA 0.346 4.686 4.340 -0.000 0.000 0.228 12 L C 1.180 178.060 176.870 0.016 0.000 1.075 12 L CA -0.429 54.440 54.840 0.048 0.000 0.867 12 L CB -0.077 42.017 42.059 0.058 0.000 1.097 12 L HN 0.332 nan 8.230 nan 0.000 0.485 13 C N 1.787 121.113 119.300 0.043 0.000 2.634 13 C HA 0.126 4.586 4.460 -0.000 0.000 0.418 13 C C 1.892 176.779 174.990 -0.171 0.000 1.373 13 C CA -0.135 58.883 59.018 -0.000 0.000 1.756 13 C CB 0.308 28.108 27.740 0.100 0.000 2.589 13 C HN 0.361 nan 8.230 nan 0.000 0.602 14 V N 3.646 123.336 119.914 -0.374 0.000 3.528 14 V HA 0.428 4.548 4.120 -0.000 0.000 0.294 14 V C 1.363 176.885 176.094 -0.953 0.000 1.404 14 V CA 0.748 62.530 62.300 -0.864 0.000 1.065 14 V CB -0.579 30.963 31.823 -0.468 0.000 0.904 14 V HN 1.588 nan 8.190 nan 0.000 0.435 15 G N 1.582 110.154 108.800 -0.379 0.000 2.249 15 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.273 15 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.273 15 G C 0.374 175.240 174.900 -0.058 0.000 1.036 15 G CA 0.438 45.496 45.100 -0.070 0.000 0.824 15 G HN 1.520 nan 8.290 nan 0.000 0.504 16 C N -1.162 118.073 119.300 -0.107 0.000 2.652 16 C HA 0.784 5.244 4.460 -0.000 0.000 0.412 16 C C 1.391 176.370 174.990 -0.020 0.000 1.294 16 C CA -0.220 58.761 59.018 -0.061 0.000 2.127 16 C CB 1.065 28.760 27.740 -0.074 0.000 2.691 16 C HN 1.720 nan 8.230 nan 0.000 0.615 17 A N 2.359 125.181 122.820 0.004 0.000 3.293 17 A HA 0.620 4.940 4.320 -0.000 0.000 0.282 17 A C 1.483 179.078 177.584 0.017 0.000 1.394 17 A CA 0.297 52.346 52.037 0.020 0.000 1.118 17 A CB -0.756 18.269 19.000 0.042 0.000 1.133 17 A HN 1.549 nan 8.150 nan 0.000 0.627 18 A N -0.258 122.559 122.820 -0.005 0.000 1.930 18 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 18 A C 2.278 179.859 177.584 -0.005 0.000 1.175 18 A CA 1.823 53.854 52.037 -0.010 0.000 0.627 18 A CB -1.234 17.746 19.000 -0.033 0.000 0.815 18 A HN 1.286 nan 8.150 nan 0.000 0.443 19 C N -1.203 118.092 119.300 -0.009 0.000 2.453 19 C HA 0.217 4.677 4.460 -0.000 0.000 0.277 19 C C 2.889 177.896 174.990 0.028 0.000 1.262 19 C CA 0.517 59.531 59.018 -0.007 0.000 1.718 19 C CB -1.451 26.279 27.740 -0.016 0.000 2.031 19 C HN 0.671 nan 8.230 nan 0.000 0.480 20 A N 1.171 124.020 122.820 0.048 0.000 1.908 20 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 20 A C 2.407 180.059 177.584 0.113 0.000 1.181 20 A CA 2.609 54.706 52.037 0.101 0.000 0.627 20 A CB -0.945 18.125 19.000 0.116 0.000 0.818 20 A HN 0.562 nan 8.150 nan 0.000 0.445 21 V N -0.490 119.471 119.914 0.079 0.000 2.488 21 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 21 V C 2.994 179.118 176.094 0.050 0.000 1.046 21 V CA 1.560 63.902 62.300 0.071 0.000 1.053 21 V CB -1.151 30.703 31.823 0.051 0.000 0.679 21 V HN 0.611 nan 8.190 nan 0.000 0.458 22 A N -0.771 122.069 122.820 0.033 0.000 1.908 22 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 22 A C 2.430 180.037 177.584 0.037 0.000 1.181 22 A CA 2.126 54.175 52.037 0.021 0.000 0.627 22 A CB -1.200 17.799 19.000 -0.002 0.000 0.818 22 A HN 0.591 nan 8.150 nan 0.000 0.445 23 C N -0.321 119.011 119.300 0.053 0.000 2.386 23 C HA -0.138 4.322 4.460 -0.000 0.000 0.279 23 C C 2.665 177.702 174.990 0.079 0.000 1.208 23 C CA 1.692 60.757 59.018 0.078 0.000 1.747 23 C CB -0.996 26.808 27.740 0.106 0.000 2.046 23 C HN 0.563 nan 8.230 nan 0.000 0.453 24 K N -0.051 120.394 120.400 0.076 0.000 2.218 24 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 24 K C 1.968 178.581 176.600 0.023 0.000 1.046 24 K CA 1.509 57.819 56.287 0.038 0.000 0.933 24 K CB -0.344 32.177 32.500 0.035 0.000 0.728 24 K HN 0.552 nan 8.250 nan 0.000 0.454 25 M N -0.331 119.287 119.600 0.030 0.000 2.216 25 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 25 M C 2.077 178.391 176.300 0.022 0.000 1.080 25 M CA 1.208 56.520 55.300 0.020 0.000 1.153 25 M CB -0.743 31.869 32.600 0.019 0.000 1.356 25 M HN 0.043 nan 8.290 nan 0.000 0.432 26 E N 1.405 121.627 120.200 0.037 0.000 2.031 26 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 26 E C 1.038 177.652 176.600 0.023 0.000 0.994 26 E CA 1.735 58.162 56.400 0.046 0.000 0.800 26 E CB -0.111 29.644 29.700 0.091 0.000 0.752 26 E HN 0.576 nan 8.360 nan 0.000 0.447 27 N N 0.383 119.115 118.700 0.053 0.000 2.270 27 N HA 0.086 4.826 4.740 -0.000 0.000 0.198 27 N C -0.911 174.634 175.510 0.058 0.000 1.117 27 N CA 0.340 53.422 53.050 0.054 0.000 0.845 27 N CB 0.409 38.970 38.487 0.123 0.000 0.980 27 N HN 0.140 nan 8.380 nan 0.000 0.486 28 E N 0.130 120.350 120.200 0.033 0.000 2.199 28 E HA -0.193 4.157 4.350 -0.000 0.000 0.208 28 E C -0.799 175.818 176.600 0.028 0.000 1.310 28 E CA -0.034 56.380 56.400 0.023 0.000 0.709 28 E CB -1.337 28.381 29.700 0.029 0.000 1.127 28 E HN 0.132 nan 8.360 nan 0.000 0.354 29 V N 1.037 120.954 119.914 0.004 0.000 2.521 29 V HA 0.114 4.234 4.120 -0.000 0.000 0.286 29 V C -1.398 174.585 176.094 -0.184 0.000 1.034 29 V CA -1.067 61.198 62.300 -0.058 0.000 1.045 29 V CB 0.290 32.076 31.823 -0.062 0.000 0.974 29 V HN 0.171 nan 8.190 nan 0.000 0.480 30 P HA 0.230 nan 4.420 nan 0.000 0.272 30 P C -2.661 174.412 177.300 -0.378 0.000 1.230 30 P CA -1.455 61.464 63.100 -0.303 0.000 0.788 30 P CB -0.285 31.171 31.700 -0.406 0.000 0.949 31 P HA 0.079 nan 4.420 nan 0.000 0.266 31 P C 1.034 178.122 177.300 -0.355 0.000 1.195 31 P CA 1.254 64.176 63.100 -0.296 0.000 0.768 31 P CB 0.024 31.622 31.700 -0.171 0.000 0.838 32 G N 0.924 109.475 108.800 -0.416 0.000 2.217 32 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.246 32 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.246 32 G C -0.026 174.606 174.900 -0.447 0.000 0.990 32 G CA 0.190 45.106 45.100 -0.306 0.000 0.627 32 G HN 0.734 nan 8.290 nan 0.000 0.522 33 V N -2.757 116.651 119.914 -0.844 0.000 2.962 33 V HA 0.954 5.074 4.120 -0.000 0.000 0.313 33 V C -0.761 174.611 176.094 -1.203 0.000 1.099 33 V CA -1.839 59.925 62.300 -0.894 0.000 0.971 33 V CB 1.968 33.148 31.823 -1.072 0.000 1.028 33 V HN 0.509 nan 8.190 nan 0.000 0.430 34 F N 1.019 120.731 119.950 -0.396 0.000 2.561 34 F HA 0.536 5.063 4.527 -0.000 0.000 0.313 34 F C 1.042 176.989 175.800 0.245 0.000 1.126 34 F CA -0.565 57.412 58.000 -0.039 0.000 0.918 34 F CB 2.204 41.286 39.000 0.138 0.000 1.199 34 F HN 0.563 nan 8.300 nan 0.000 0.444 35 N N 1.079 120.032 118.700 0.422 0.000 2.354 35 N HA 0.032 4.772 4.740 -0.000 0.000 0.179 35 N C -0.658 175.102 175.510 0.417 0.000 1.021 35 N CA 0.513 53.845 53.050 0.471 0.000 0.887 35 N CB 0.489 39.172 38.487 0.327 0.000 0.974 35 N HN 0.267 nan 8.380 nan 0.000 0.437 36 L N 0.279 121.754 121.223 0.420 0.000 2.455 36 L HA 0.438 4.778 4.340 -0.000 0.000 0.264 36 L C -1.875 175.202 176.870 0.345 0.000 0.968 36 L CA -0.820 54.116 54.840 0.159 0.000 0.827 36 L CB 0.986 43.095 42.059 0.082 0.000 1.317 36 L HN 0.128 nan 8.230 nan 0.000 0.407 37 W N 4.263 125.597 121.300 0.058 0.000 3.075 37 W HA 0.847 5.507 4.660 -0.000 0.000 0.334 37 W C -1.826 174.686 176.519 -0.011 0.000 1.243 37 W CA -1.020 56.290 57.345 -0.059 0.000 1.170 37 W CB 0.688 30.034 29.460 -0.191 0.000 1.452 37 W HN 0.295 nan 8.180 nan 0.000 0.572 38 I N 2.533 123.188 120.570 0.141 0.000 2.493 38 I HA 0.531 4.701 4.170 -0.000 0.000 0.298 38 I C -0.221 175.993 176.117 0.162 0.000 0.998 38 I CA -1.331 60.021 61.300 0.087 0.000 1.137 38 I CB 1.421 39.475 38.000 0.092 0.000 1.310 38 I HN 0.731 nan 8.210 nan 0.000 0.445 39 R N 3.871 124.442 120.500 0.118 0.000 2.599 39 R HA 0.551 4.891 4.340 -0.000 0.000 0.295 39 R C -1.005 175.314 176.300 0.032 0.000 0.963 39 R CA -0.500 55.662 56.100 0.103 0.000 0.883 39 R CB 2.021 32.387 30.300 0.111 0.000 1.171 39 R HN 0.808 nan 8.270 nan 0.000 0.450 40 E N 4.103 124.298 120.200 -0.008 0.000 2.246 40 E HA 0.340 4.690 4.350 -0.000 0.000 0.266 40 E C -1.562 174.954 176.600 -0.141 0.000 0.880 40 E CA -0.810 55.523 56.400 -0.112 0.000 0.762 40 E CB 1.575 31.246 29.700 -0.049 0.000 1.180 40 E HN 0.531 nan 8.360 nan 0.000 0.416 41 R N 3.194 123.566 120.500 -0.212 0.000 2.604 41 R HA 0.203 4.543 4.340 -0.000 0.000 0.281 41 R C -1.185 175.000 176.300 -0.190 0.000 1.020 41 R CA -0.656 55.348 56.100 -0.159 0.000 0.899 41 R CB 1.493 31.722 30.300 -0.118 0.000 1.205 41 R HN 0.735 nan 8.270 nan 0.000 0.450 42 E N 2.796 122.912 120.200 -0.141 0.000 2.242 42 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 42 E C -1.182 175.360 176.600 -0.096 0.000 1.002 42 E CA -0.871 55.456 56.400 -0.121 0.000 0.841 42 E CB 2.039 31.687 29.700 -0.087 0.000 1.109 42 E HN 0.145 nan 8.360 nan 0.000 0.394 43 V N 2.235 122.101 119.914 -0.081 0.000 2.483 43 V HA 0.587 4.707 4.120 -0.000 0.000 0.297 43 V C 0.320 176.386 176.094 -0.047 0.000 1.027 43 V CA -0.312 61.949 62.300 -0.065 0.000 0.855 43 V CB 1.413 33.198 31.823 -0.063 0.000 0.995 43 V HN 0.890 nan 8.190 nan 0.000 0.424 44 G N 2.212 110.989 108.800 -0.038 0.000 2.887 44 G HA2 0.789 4.749 3.960 -0.000 0.000 0.277 44 G HA3 0.789 4.749 3.960 -0.000 0.000 0.277 44 G C -0.836 174.063 174.900 -0.003 0.000 1.346 44 G CA -0.470 44.619 45.100 -0.019 0.000 1.058 44 G HN 0.618 nan 8.290 nan 0.000 0.535 45 E N -1.536 118.677 120.200 0.023 0.000 7.503 45 E HA -0.207 4.143 4.350 -0.000 0.000 0.240 45 E C 0.106 176.753 176.600 0.078 0.000 0.847 45 E CA 0.157 56.587 56.400 0.051 0.000 1.600 45 E CB -0.981 28.735 29.700 0.027 0.000 0.902 45 E HN 0.780 nan 8.360 nan 0.000 0.263 46 Y N 6.039 126.335 120.300 -0.007 0.000 1.924 46 Y HA -0.307 4.243 4.550 -0.000 0.000 0.194 46 Y C -0.658 175.241 175.900 -0.002 0.000 1.165 46 Y CA 3.340 61.438 58.100 -0.004 0.000 0.921 46 Y CB -1.893 36.566 38.460 -0.001 0.000 0.739 46 Y HN 0.524 nan 8.280 nan 0.000 0.568 47 P HA -0.102 nan 4.420 nan 0.000 0.226 47 P C -0.320 176.783 177.300 -0.327 0.000 1.146 47 P CA 1.849 64.472 63.100 -0.796 0.000 0.773 47 P CB -0.057 31.305 31.700 -0.563 0.000 0.772 48 N N -0.356 118.234 118.700 -0.183 0.000 2.622 48 N HA 0.148 4.888 4.740 -0.000 0.000 0.304 48 N C -0.725 174.759 175.510 -0.044 0.000 1.844 48 N CA -0.398 52.597 53.050 -0.093 0.000 0.886 48 N CB 0.609 39.051 38.487 -0.075 0.000 1.366 48 N HN 0.045 nan 8.380 nan 0.000 0.491 49 L N 1.248 122.457 121.223 -0.022 0.000 2.326 49 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 49 L C -0.157 176.705 176.870 -0.013 0.000 1.092 49 L CA -0.445 54.395 54.840 0.001 0.000 0.810 49 L CB 1.463 43.547 42.059 0.041 0.000 1.153 49 L HN -0.112 nan 8.230 nan 0.000 0.439 50 V N 4.800 124.696 119.914 -0.030 0.000 2.686 50 V HA 0.555 4.675 4.120 -0.000 0.000 0.306 50 V C -0.752 175.288 176.094 -0.091 0.000 1.065 50 V CA -0.735 61.539 62.300 -0.043 0.000 0.894 50 V CB 2.439 34.237 31.823 -0.042 0.000 1.004 50 V HN 0.426 nan 8.190 nan 0.000 0.424 51 V N 3.667 123.503 119.914 -0.130 0.000 2.487 51 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 51 V C -0.242 175.595 176.094 -0.428 0.000 1.028 51 V CA -0.630 61.480 62.300 -0.318 0.000 0.860 51 V CB 1.844 33.406 31.823 -0.434 0.000 0.991 51 V HN 0.937 nan 8.190 nan 0.000 0.427 52 E N 3.874 123.803 120.200 -0.451 0.000 2.133 52 E HA 0.529 4.879 4.350 -0.000 0.000 0.274 52 E C -1.744 174.580 176.600 -0.460 0.000 0.930 52 E CA -0.555 55.651 56.400 -0.323 0.000 0.770 52 E CB 1.063 30.649 29.700 -0.190 0.000 1.104 52 E HN 0.540 nan 8.360 nan 0.000 0.403 53 F N 3.930 123.864 119.950 -0.027 0.000 2.411 53 F HA 0.442 4.969 4.527 -0.000 0.000 0.352 53 F C 0.562 176.342 175.800 -0.034 0.000 1.123 53 F CA -0.802 57.186 58.000 -0.019 0.000 1.044 53 F CB 1.295 40.295 39.000 -0.001 0.000 1.135 53 F HN 0.206 nan 8.300 nan 0.000 0.461 54 R N 4.679 125.233 120.500 0.089 0.000 2.473 54 R HA 0.428 4.768 4.340 -0.000 0.000 0.303 54 R C -3.229 173.086 176.300 0.024 0.000 1.002 54 R CA -1.914 54.183 56.100 -0.005 0.000 0.884 54 R CB 2.150 32.337 30.300 -0.188 0.000 1.173 54 R HN 0.252 nan 8.270 nan 0.000 0.464 55 P HA 0.246 nan 4.420 nan 0.000 0.285 55 P C -1.171 176.064 177.300 -0.109 0.000 1.259 55 P CA -0.276 62.808 63.100 -0.026 0.000 0.794 55 P CB 1.207 32.913 31.700 0.010 0.000 0.940 56 E N 1.897 121.782 120.200 -0.526 0.000 2.256 56 E HA 0.499 4.849 4.350 -0.000 0.000 0.267 56 E C -0.392 175.533 176.600 -1.126 0.000 0.892 56 E CA -0.642 55.321 56.400 -0.728 0.000 0.775 56 E CB 1.789 31.032 29.700 -0.763 0.000 1.207 56 E HN 0.471 nan 8.360 nan 0.000 0.420 57 Q N -0.116 119.273 119.800 -0.685 0.000 2.919 57 Q HA 0.308 4.648 4.340 -0.000 0.000 0.323 57 Q C -1.048 174.824 176.000 -0.212 0.000 0.829 57 Q CA -0.983 54.554 55.803 -0.442 0.000 0.803 57 Q CB 0.626 29.245 28.738 -0.199 0.000 1.423 57 Q HN 0.578 nan 8.270 nan 0.000 0.478 58 C N 1.507 120.734 119.300 -0.122 0.000 2.596 58 C HA 0.184 4.644 4.460 -0.000 0.000 0.414 58 C C 1.333 176.144 174.990 -0.297 0.000 1.396 58 C CA -0.009 58.855 59.018 -0.256 0.000 1.698 58 C CB -1.178 26.272 27.740 -0.484 0.000 2.572 58 C HN 0.659 nan 8.230 nan 0.000 0.604 59 L N 5.883 126.893 121.223 -0.355 0.000 2.607 59 L HA 0.202 4.542 4.340 -0.000 0.000 0.228 59 L C 1.063 177.788 176.870 -0.242 0.000 1.123 59 L CA -0.040 54.612 54.840 -0.314 0.000 0.890 59 L CB -0.692 41.084 42.059 -0.471 0.000 1.103 59 L HN 0.769 nan 8.230 nan 0.000 0.468 60 H N -0.275 118.567 119.070 -0.379 0.000 2.592 60 H HA -0.162 4.394 4.556 -0.000 0.000 0.323 60 H C 0.397 175.599 175.328 -0.210 0.000 1.117 60 H CA 0.238 56.066 56.048 -0.367 0.000 1.120 60 H CB -1.590 27.768 29.762 -0.672 0.000 1.561 60 H HN 0.415 nan 8.280 nan 0.000 0.409 61 C N 0.460 119.691 119.300 -0.115 0.000 2.641 61 C HA -0.062 4.398 4.460 -0.000 0.000 0.412 61 C C 2.291 177.275 174.990 -0.010 0.000 1.312 61 C CA 0.192 59.172 59.018 -0.063 0.000 1.838 61 C CB 0.252 27.979 27.740 -0.021 0.000 2.682 61 C HN 0.718 nan 8.230 nan 0.000 0.627 62 E N 0.708 120.913 120.200 0.009 0.000 2.435 62 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 62 E C 0.515 177.134 176.600 0.032 0.000 1.029 62 E CA 0.550 56.970 56.400 0.033 0.000 0.865 62 E CB 0.087 29.816 29.700 0.048 0.000 0.833 62 E HN 0.686 nan 8.360 nan 0.000 0.510 63 N N 0.513 119.230 118.700 0.029 0.000 2.733 63 N HA 0.135 4.875 4.740 -0.000 0.000 0.271 63 N C -2.849 172.680 175.510 0.031 0.000 1.720 63 N CA -1.914 51.155 53.050 0.032 0.000 0.803 63 N CB 0.951 39.459 38.487 0.036 0.000 1.208 63 N HN -0.169 nan 8.380 nan 0.000 0.498 64 P HA 0.188 nan 4.420 nan 0.000 0.265 64 P C -2.066 175.247 177.300 0.021 0.000 1.222 64 P CA -0.974 62.137 63.100 0.018 0.000 0.767 64 P CB 1.117 32.812 31.700 -0.009 0.000 0.801 65 P HA -0.084 nan 4.420 nan 0.000 0.230 65 P C 1.135 178.442 177.300 0.012 0.000 1.158 65 P CA 0.729 63.840 63.100 0.019 0.000 0.769 65 P CB -0.371 31.337 31.700 0.014 0.000 0.807 66 C N -3.486 115.819 119.300 0.008 0.000 2.514 66 C HA 0.135 4.595 4.460 -0.000 0.000 0.271 66 C C 2.438 177.429 174.990 0.002 0.000 1.399 66 C CA -0.302 58.716 59.018 0.000 0.000 1.765 66 C CB -1.757 25.976 27.740 -0.011 0.000 1.893 66 C HN 0.035 nan 8.230 nan 0.000 0.531 67 V N 2.311 122.228 119.914 0.006 0.000 2.256 67 V HA -0.019 4.101 4.120 -0.000 0.000 0.240 67 V C 0.218 176.329 176.094 0.029 0.000 1.036 67 V CA 2.050 64.363 62.300 0.021 0.000 1.008 67 V CB -1.648 30.191 31.823 0.026 0.000 0.648 67 V HN 0.228 nan 8.190 nan 0.000 0.453 68 P HA -0.137 nan 4.420 nan 0.000 0.220 68 P C 1.718 179.030 177.300 0.020 0.000 1.144 68 P CA 1.276 64.390 63.100 0.024 0.000 0.800 68 P CB 0.030 31.742 31.700 0.020 0.000 0.772 69 V N -1.613 118.312 119.914 0.018 0.000 3.235 69 V HA -0.035 4.085 4.120 -0.000 0.000 0.259 69 V C 1.090 177.194 176.094 0.017 0.000 1.133 69 V CA 0.337 62.646 62.300 0.014 0.000 1.128 69 V CB -0.351 31.478 31.823 0.010 0.000 0.757 69 V HN 0.143 nan 8.190 nan 0.000 0.469 70 C N 3.131 122.445 119.300 0.022 0.000 2.629 70 C HA 0.274 4.734 4.460 -0.000 0.000 0.410 70 C C 0.088 175.094 174.990 0.026 0.000 1.339 70 C CA -0.962 58.072 59.018 0.027 0.000 1.810 70 C CB 0.582 28.345 27.740 0.037 0.000 2.549 70 C HN 0.448 nan 8.230 nan 0.000 0.589 71 P HA 0.029 nan 4.420 nan 0.000 0.226 71 P C 1.458 178.770 177.300 0.020 0.000 1.161 71 P CA 1.202 64.313 63.100 0.019 0.000 0.804 71 P CB 0.014 31.724 31.700 0.016 0.000 0.829 72 T N -1.445 113.123 114.554 0.024 0.000 2.896 72 T HA 0.208 4.558 4.350 -0.000 0.000 0.263 72 T C 1.395 176.110 174.700 0.025 0.000 1.050 72 T CA 1.713 63.826 62.100 0.023 0.000 1.140 72 T CB -0.696 68.188 68.868 0.026 0.000 0.877 72 T HN 0.318 nan 8.240 nan 0.000 0.457 73 G N 0.011 108.835 108.800 0.041 0.000 2.163 73 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.213 73 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.213 73 G C 0.965 175.920 174.900 0.091 0.000 0.991 73 G CA 0.340 45.472 45.100 0.053 0.000 0.653 73 G HN 0.664 nan 8.290 nan 0.000 0.518 74 A N -0.188 122.689 122.820 0.094 0.000 2.066 74 A HA 0.534 4.854 4.320 -0.000 0.000 0.218 74 A C 1.613 179.337 177.584 0.234 0.000 1.157 74 A CA 1.960 54.081 52.037 0.141 0.000 0.670 74 A CB -0.028 19.021 19.000 0.083 0.000 0.804 74 A HN 1.389 nan 8.150 nan 0.000 0.453 75 S N 0.109 115.902 115.700 0.156 0.000 2.404 75 S HA 0.565 5.035 4.470 -0.000 0.000 0.309 75 S C -0.695 173.998 174.600 0.155 0.000 1.076 75 S CA -0.680 57.570 58.200 0.083 0.000 1.095 75 S CB -0.270 62.951 63.200 0.035 0.000 0.972 75 S HN 0.446 nan 8.310 nan 0.000 0.484 76 Y N 1.758 122.067 120.300 0.015 0.000 2.576 76 Y HA 0.659 5.209 4.550 -0.000 0.000 0.346 76 Y C -0.624 175.295 175.900 0.032 0.000 1.018 76 Y CA -1.278 56.835 58.100 0.021 0.000 1.050 76 Y CB 1.047 39.519 38.460 0.020 0.000 1.280 76 Y HN 0.447 nan 8.280 nan 0.000 0.474 77 Q N 1.746 121.638 119.800 0.153 0.000 2.316 77 Q HA 0.462 4.801 4.340 -0.000 0.000 0.264 77 Q C -1.008 175.099 176.000 0.179 0.000 0.987 77 Q CA -0.676 55.171 55.803 0.074 0.000 0.852 77 Q CB 2.007 30.782 28.738 0.062 0.000 1.287 77 Q HN 0.962 nan 8.270 nan 0.000 0.448 78 T N 2.337 116.985 114.554 0.157 0.000 2.816 78 T HA 0.076 4.426 4.350 -0.000 0.000 0.282 78 T C 0.878 175.667 174.700 0.148 0.000 0.993 78 T CA -0.431 61.794 62.100 0.209 0.000 0.994 78 T CB 0.898 69.891 68.868 0.208 0.000 1.025 78 T HN 0.503 nan 8.240 nan 0.000 0.529 79 K N 0.960 121.439 120.400 0.131 0.000 2.360 79 K HA -0.028 4.292 4.320 -0.000 0.000 0.201 79 K C 1.053 177.688 176.600 0.058 0.000 1.046 79 K CA 1.275 57.611 56.287 0.083 0.000 0.945 79 K CB 0.016 32.554 32.500 0.064 0.000 0.750 79 K HN 0.486 nan 8.250 nan 0.000 0.464 80 D N -1.710 118.742 120.400 0.087 0.000 2.398 80 D HA 0.152 4.792 4.640 -0.000 0.000 0.210 80 D C 0.261 176.616 176.300 0.092 0.000 1.094 80 D CA 0.592 54.600 54.000 0.014 0.000 0.839 80 D CB 0.802 41.574 40.800 -0.046 0.000 0.963 80 D HN 0.255 nan 8.370 nan 0.000 0.506 81 G N 1.653 110.539 108.800 0.142 0.000 2.167 81 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.194 81 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.194 81 G C -0.083 174.926 174.900 0.181 0.000 1.027 81 G CA -0.444 44.746 45.100 0.150 0.000 0.717 81 G HN 0.232 nan 8.290 nan 0.000 0.501 82 L N 0.029 121.355 121.223 0.172 0.000 2.325 82 L HA 0.733 5.073 4.340 -0.000 0.000 0.278 82 L C 0.390 177.318 176.870 0.098 0.000 1.023 82 L CA -1.412 53.502 54.840 0.123 0.000 0.811 82 L CB 2.029 44.139 42.059 0.084 0.000 1.249 82 L HN -0.075 nan 8.230 nan 0.000 0.431 83 V N 4.479 124.500 119.914 0.178 0.000 2.394 83 V HA 0.500 4.620 4.120 -0.000 0.000 0.282 83 V C 0.143 176.127 176.094 -0.183 0.000 1.031 83 V CA -0.275 61.961 62.300 -0.107 0.000 0.881 83 V CB 1.590 33.310 31.823 -0.172 0.000 0.982 83 V HN 0.526 nan 8.190 nan 0.000 0.451 84 L N 4.594 125.554 121.223 -0.438 0.000 2.303 84 L HA 0.779 5.119 4.340 -0.000 0.000 0.256 84 L C -0.983 175.622 176.870 -0.441 0.000 1.034 84 L CA -1.069 53.511 54.840 -0.433 0.000 0.832 84 L CB 2.511 44.256 42.059 -0.524 0.000 1.403 84 L HN 0.298 nan 8.230 nan 0.000 0.419 85 V N -0.249 119.568 119.914 -0.162 0.000 2.540 85 V HA 0.316 4.436 4.120 -0.000 0.000 0.302 85 V C -1.101 175.066 176.094 0.122 0.000 1.035 85 V CA -0.534 61.765 62.300 -0.003 0.000 0.873 85 V CB 1.928 33.767 31.823 0.026 0.000 0.992 85 V HN 0.664 nan 8.190 nan 0.000 0.428 86 D N 6.487 127.029 120.400 0.237 0.000 2.359 86 D HA 0.366 5.006 4.640 -0.000 0.000 0.230 86 D C -1.574 174.720 176.300 -0.010 0.000 1.118 86 D CA -2.245 51.841 54.000 0.145 0.000 0.844 86 D CB 2.182 43.063 40.800 0.136 0.000 1.059 86 D HN 0.250 nan 8.370 nan 0.000 0.493 87 P HA -0.022 nan 4.420 nan 0.000 0.242 87 P C 0.853 178.025 177.300 -0.214 0.000 1.197 87 P CA 0.459 63.361 63.100 -0.330 0.000 0.765 87 P CB 0.465 31.555 31.700 -1.017 0.000 0.936 88 K N 0.454 120.772 120.400 -0.137 0.000 2.167 88 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 88 K C 1.803 178.374 176.600 -0.048 0.000 1.052 88 K CA 1.173 57.406 56.287 -0.090 0.000 0.956 88 K CB -0.025 32.429 32.500 -0.076 0.000 0.735 88 K HN 0.067 nan 8.250 nan 0.000 0.451 89 K N -0.739 119.644 120.400 -0.029 0.000 2.367 89 K HA 0.120 4.440 4.320 -0.000 0.000 0.194 89 K C -0.062 176.546 176.600 0.013 0.000 1.027 89 K CA -0.185 56.099 56.287 -0.006 0.000 1.075 89 K CB 0.554 33.053 32.500 -0.001 0.000 0.845 89 K HN 0.070 nan 8.250 nan 0.000 0.529 90 C N 2.329 121.640 119.300 0.018 0.000 2.629 90 C HA 0.188 4.648 4.460 -0.000 0.000 0.410 90 C C 1.497 176.521 174.990 0.057 0.000 1.339 90 C CA -0.775 58.274 59.018 0.051 0.000 1.810 90 C CB -1.000 26.793 27.740 0.090 0.000 2.549 90 C HN 0.566 nan 8.230 nan 0.000 0.589 91 I N 4.308 124.908 120.570 0.049 0.000 3.904 91 I HA 0.396 4.566 4.170 -0.000 0.000 0.333 91 I C 1.246 177.391 176.117 0.047 0.000 1.361 91 I CA 0.447 61.773 61.300 0.043 0.000 1.116 91 I CB -0.530 37.487 38.000 0.029 0.000 1.028 91 I HN 0.842 nan 8.210 nan 0.000 0.398 92 A N 1.454 124.311 122.820 0.061 0.000 2.511 92 A HA -0.276 4.044 4.320 -0.000 0.000 0.297 92 A C 1.507 179.111 177.584 0.033 0.000 1.476 92 A CA 1.110 53.179 52.037 0.052 0.000 0.757 92 A CB -2.375 16.660 19.000 0.058 0.000 1.072 92 A HN 1.032 nan 8.150 nan 0.000 0.413 93 C N -2.677 116.640 119.300 0.028 0.000 2.563 93 C HA 0.539 4.999 4.460 -0.000 0.000 0.268 93 C C 2.312 177.311 174.990 0.016 0.000 1.365 93 C CA 0.433 59.464 59.018 0.020 0.000 1.754 93 C CB -0.721 27.030 27.740 0.019 0.000 1.932 93 C HN 2.606 nan 8.230 nan 0.000 0.536 94 G N 0.645 109.455 108.800 0.016 0.000 2.184 94 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.264 94 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.264 94 G C 1.219 176.123 174.900 0.008 0.000 0.975 94 G CA 0.725 45.831 45.100 0.011 0.000 0.642 94 G HN 1.314 nan 8.290 nan 0.000 0.536 95 A N -0.041 122.784 122.820 0.010 0.000 1.972 95 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 95 A C 2.849 180.436 177.584 0.005 0.000 1.169 95 A CA 2.644 54.685 52.037 0.007 0.000 0.635 95 A CB -1.144 17.862 19.000 0.010 0.000 0.810 95 A HN 1.760 nan 8.150 nan 0.000 0.446 96 C N -1.282 118.021 119.300 0.005 0.000 2.457 96 C HA 0.128 4.588 4.460 -0.000 0.000 0.278 96 C C 2.361 177.352 174.990 0.002 0.000 1.309 96 C CA 0.577 59.596 59.018 0.002 0.000 1.735 96 C CB -1.552 26.186 27.740 -0.003 0.000 1.992 96 C HN 0.503 nan 8.230 nan 0.000 0.493 97 I N 2.342 122.913 120.570 0.003 0.000 2.226 97 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 97 I C 3.091 179.210 176.117 0.004 0.000 1.100 97 I CA 1.615 62.920 61.300 0.009 0.000 1.374 97 I CB -0.498 37.509 38.000 0.011 0.000 1.057 97 I HN 0.369 nan 8.210 nan 0.000 0.413 98 A N 0.532 123.351 122.820 -0.001 0.000 1.933 98 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 98 A C 2.396 179.971 177.584 -0.014 0.000 1.175 98 A CA 1.936 53.969 52.037 -0.007 0.000 0.628 98 A CB -0.726 18.270 19.000 -0.005 0.000 0.814 98 A HN 0.442 nan 8.150 nan 0.000 0.444 99 A N -1.830 120.984 122.820 -0.010 0.000 2.178 99 A HA 0.184 4.504 4.320 -0.000 0.000 0.211 99 A C 1.223 178.796 177.584 -0.019 0.000 1.157 99 A CA 0.603 52.631 52.037 -0.014 0.000 0.780 99 A CB -0.928 18.069 19.000 -0.005 0.000 0.828 99 A HN 0.659 nan 8.150 nan 0.000 0.476 100 C N 1.199 120.495 119.300 -0.007 0.000 2.576 100 C HA 0.497 4.957 4.460 -0.000 0.000 0.401 100 C C -1.451 173.499 174.990 -0.066 0.000 1.314 100 C CA -1.342 57.685 59.018 0.015 0.000 1.855 100 C CB 0.300 28.078 27.740 0.064 0.000 2.537 100 C HN 0.372 nan 8.230 nan 0.000 0.578 101 P HA 0.136 nan 4.420 nan 0.000 0.255 101 P C -0.252 176.656 177.300 -0.654 0.000 1.248 101 P CA 0.925 63.692 63.100 -0.555 0.000 0.807 101 P CB -0.066 31.100 31.700 -0.891 0.000 1.150 102 Y N -1.444 118.909 120.300 0.088 0.000 2.500 102 Y HA 0.172 4.722 4.550 -0.000 0.000 0.246 102 Y C 0.379 176.438 175.900 0.264 0.000 1.146 102 Y CA -0.499 57.696 58.100 0.159 0.000 1.230 102 Y CB 0.010 38.551 38.460 0.134 0.000 1.214 102 Y HN -0.179 nan 8.280 nan 0.000 0.526 103 D N 0.145 120.707 120.400 0.270 0.000 2.870 103 D HA -0.212 4.428 4.640 -0.000 0.000 0.228 103 D C 1.126 177.625 176.300 0.331 0.000 1.147 103 D CA 0.868 54.980 54.000 0.186 0.000 0.757 103 D CB -1.071 39.748 40.800 0.032 0.000 1.091 103 D HN 0.500 nan 8.370 nan 0.000 0.429 104 A N -0.370 122.709 122.820 0.433 0.000 2.178 104 A HA 0.019 4.339 4.320 -0.000 0.000 0.211 104 A C 1.144 178.928 177.584 0.334 0.000 1.157 104 A CA 0.492 52.833 52.037 0.506 0.000 0.780 104 A CB 0.438 19.611 19.000 0.289 0.000 0.828 104 A HN 0.157 nan 8.150 nan 0.000 0.476 105 R N -0.395 120.224 120.500 0.198 0.000 2.407 105 R HA 0.562 4.902 4.340 -0.000 0.000 0.303 105 R C -1.293 175.072 176.300 0.107 0.000 0.981 105 R CA -0.430 55.707 56.100 0.061 0.000 0.905 105 R CB 1.085 31.387 30.300 0.004 0.000 1.099 105 R HN 0.507 nan 8.270 nan 0.000 0.459 106 Y N -0.789 119.532 120.300 0.036 0.000 2.615 106 Y HA 0.497 5.047 4.550 -0.000 0.000 0.341 106 Y C -1.109 174.783 175.900 -0.014 0.000 1.089 106 Y CA -1.670 56.429 58.100 -0.003 0.000 1.049 106 Y CB 0.809 39.252 38.460 -0.029 0.000 1.296 106 Y HN 0.353 nan 8.280 nan 0.000 0.470 107 L N 3.764 125.066 121.223 0.132 0.000 2.315 107 L HA 0.281 4.621 4.340 -0.000 0.000 0.283 107 L C -0.031 176.913 176.870 0.122 0.000 1.089 107 L CA 0.015 54.886 54.840 0.051 0.000 0.833 107 L CB -0.252 41.828 42.059 0.036 0.000 1.170 107 L HN 0.835 nan 8.230 nan 0.000 0.442 108 H N 7.403 126.394 119.070 -0.132 0.000 2.732 108 H HA 0.222 4.778 4.556 -0.000 0.000 0.351 108 H C -1.899 173.310 175.328 -0.197 0.000 1.090 108 H CA -1.724 54.221 56.048 -0.171 0.000 1.431 108 H CB 1.538 30.915 29.762 -0.642 0.000 1.447 108 H HN 0.516 nan 8.280 nan 0.000 0.582 109 P HA -0.050 nan 4.420 nan 0.000 0.231 109 P C 0.396 177.770 177.300 0.123 0.000 1.158 109 P CA 0.843 63.947 63.100 0.008 0.000 0.763 109 P CB 0.050 31.703 31.700 -0.079 0.000 0.805 110 A N -0.368 122.619 122.820 0.279 0.000 2.415 110 A HA 0.512 4.832 4.320 -0.000 0.000 0.248 110 A C 1.442 179.062 177.584 0.060 0.000 1.299 110 A CA 0.317 52.413 52.037 0.098 0.000 0.899 110 A CB -1.025 17.989 19.000 0.024 0.000 0.997 110 A HN 0.214 nan 8.150 nan 0.000 0.506 111 G N -0.978 107.823 108.800 0.002 0.000 2.160 111 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.244 111 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.244 111 G C -0.178 174.807 174.900 0.140 0.000 1.022 111 G CA 0.622 45.759 45.100 0.062 0.000 0.741 111 G HN 1.701 nan 8.290 nan 0.000 0.508 112 Y N -3.398 116.929 120.300 0.045 0.000 2.609 112 Y HA 0.732 5.282 4.550 -0.000 0.000 0.336 112 Y C -0.206 175.704 175.900 0.017 0.000 1.129 112 Y CA -1.858 56.249 58.100 0.012 0.000 1.040 112 Y CB 0.909 39.354 38.460 -0.024 0.000 1.310 112 Y HN 0.282 nan 8.280 nan 0.000 0.460 113 V N 2.226 122.211 119.914 0.118 0.000 2.649 113 V HA 0.535 4.655 4.120 -0.000 0.000 0.292 113 V C 0.026 176.079 176.094 -0.068 0.000 1.055 113 V CA 0.171 62.449 62.300 -0.037 0.000 1.023 113 V CB 1.079 32.890 31.823 -0.019 0.000 0.992 113 V HN 0.880 nan 8.190 nan 0.000 0.480 114 S N 3.446 118.896 115.700 -0.416 0.000 2.697 114 S HA 0.905 5.375 4.470 -0.000 0.000 0.289 114 S C -0.952 173.184 174.600 -0.774 0.000 1.149 114 S CA -0.742 57.174 58.200 -0.473 0.000 0.850 114 S CB 1.799 64.797 63.200 -0.336 0.000 1.151 114 S HN 0.957 nan 8.310 nan 0.000 0.491 115 K N -0.740 119.461 120.400 -0.332 0.000 2.999 115 K HA 0.282 4.602 4.320 -0.000 0.000 0.295 115 K C -0.809 175.842 176.600 0.084 0.000 1.082 115 K CA -0.870 55.372 56.287 -0.076 0.000 0.816 115 K CB -0.028 32.412 32.500 -0.101 0.000 1.492 115 K HN 0.749 nan 8.250 nan 0.000 0.362 116 C N 0.768 120.155 119.300 0.145 0.000 2.692 116 C HA 0.210 4.670 4.460 -0.000 0.000 0.409 116 C C 1.059 176.144 174.990 0.158 0.000 1.284 116 C CA 1.407 60.527 59.018 0.171 0.000 1.909 116 C CB -0.245 27.595 27.740 0.167 0.000 2.713 116 C HN 0.803 nan 8.230 nan 0.000 0.649 117 T N 3.939 118.639 114.554 0.243 0.000 3.111 117 T HA 0.223 4.573 4.350 -0.000 0.000 0.284 117 T C 0.335 175.172 174.700 0.229 0.000 0.983 117 T CA -0.190 62.048 62.100 0.229 0.000 0.900 117 T CB -0.459 68.519 68.868 0.183 0.000 1.132 117 T HN 0.755 nan 8.240 nan 0.000 0.531 118 F N 0.532 120.496 119.950 0.023 0.000 3.100 118 F HA -0.269 4.258 4.527 -0.000 0.000 0.284 118 F C 1.092 176.689 175.800 -0.338 0.000 0.875 118 F CA 0.357 58.193 58.000 -0.275 0.000 1.039 118 F CB -2.436 36.251 39.000 -0.522 0.000 1.111 118 F HN 0.336 nan 8.300 nan 0.000 0.575 119 C N -0.581 118.705 119.300 -0.023 0.000 4.056 119 C HA -0.099 4.361 4.460 -0.000 0.000 0.302 119 C C 2.216 177.019 174.990 -0.311 0.000 1.356 119 C CA 0.766 59.644 59.018 -0.234 0.000 2.074 119 C CB -2.258 25.227 27.740 -0.427 0.000 1.328 119 C HN 0.921 nan 8.230 nan 0.000 0.684 120 A N 1.167 123.945 122.820 -0.071 0.000 1.927 120 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 120 A C 2.005 179.555 177.584 -0.057 0.000 1.185 120 A CA 2.225 54.238 52.037 -0.039 0.000 0.639 120 A CB -0.719 18.321 19.000 0.068 0.000 0.820 120 A HN 1.077 nan 8.150 nan 0.000 0.451 121 H N -1.142 117.923 119.070 -0.009 0.000 2.457 121 H HA -0.061 4.495 4.556 -0.000 0.000 0.297 121 H C 1.933 177.246 175.328 -0.025 0.000 1.092 121 H CA 1.594 57.638 56.048 -0.007 0.000 1.309 121 H CB -0.305 29.458 29.762 0.002 0.000 1.382 121 H HN 0.538 nan 8.280 nan 0.000 0.535 122 R N 0.049 120.220 120.500 -0.550 0.000 2.156 122 R HA 0.218 4.558 4.340 -0.000 0.000 0.207 122 R C 2.787 178.952 176.300 -0.225 0.000 1.040 122 R CA 0.273 56.154 56.100 -0.364 0.000 1.013 122 R CB 0.327 30.332 30.300 -0.491 0.000 0.931 122 R HN 0.234 nan 8.270 nan 0.000 0.465 123 L N 1.380 122.454 121.223 -0.248 0.000 2.083 123 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 123 L C 2.515 179.352 176.870 -0.055 0.000 1.083 123 L CA 1.492 56.228 54.840 -0.174 0.000 0.752 123 L CB -0.497 41.414 42.059 -0.248 0.000 0.899 123 L HN 0.340 nan 8.230 nan 0.000 0.433 124 E N 0.150 120.331 120.200 -0.030 0.000 2.107 124 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 124 E C 1.290 177.899 176.600 0.014 0.000 0.982 124 E CA 0.687 57.099 56.400 0.019 0.000 0.809 124 E CB -0.099 29.624 29.700 0.038 0.000 0.756 124 E HN 0.295 nan 8.360 nan 0.000 0.459 125 K N 0.520 120.919 120.400 -0.003 0.000 2.505 125 K HA 0.077 4.397 4.320 -0.000 0.000 0.192 125 K C 0.934 177.532 176.600 -0.004 0.000 1.025 125 K CA 0.695 56.984 56.287 0.004 0.000 1.086 125 K CB 0.356 32.861 32.500 0.008 0.000 0.840 125 K HN 0.418 nan 8.250 nan 0.000 0.514 126 G N 1.822 110.618 108.800 -0.007 0.000 2.160 126 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 126 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 126 G C -0.191 174.698 174.900 -0.019 0.000 1.022 126 G CA 0.201 45.302 45.100 0.001 0.000 0.741 126 G HN 0.337 nan 8.290 nan 0.000 0.508 127 K N -0.777 119.587 120.400 -0.060 0.000 2.258 127 K HA 0.752 5.072 4.320 -0.000 0.000 0.236 127 K C 0.630 177.140 176.600 -0.151 0.000 1.008 127 K CA -0.523 55.712 56.287 -0.087 0.000 0.869 127 K CB 2.464 34.908 32.500 -0.093 0.000 1.171 127 K HN 0.529 nan 8.250 nan 0.000 0.447 128 V N -1.007 118.812 119.914 -0.159 0.000 2.743 128 V HA 0.422 4.542 4.120 -0.000 0.000 0.301 128 V C -2.515 173.369 176.094 -0.351 0.000 1.057 128 V CA -2.441 59.705 62.300 -0.257 0.000 1.006 128 V CB 0.782 32.520 31.823 -0.142 0.000 1.024 128 V HN 0.545 nan 8.190 nan 0.000 0.473 129 P HA 0.106 nan 4.420 nan 0.000 0.269 129 P C 0.714 177.855 177.300 -0.264 0.000 1.211 129 P CA 0.821 63.641 63.100 -0.467 0.000 0.781 129 P CB 0.536 31.857 31.700 -0.632 0.000 0.877 130 A N 1.768 124.485 122.820 -0.171 0.000 1.969 130 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 130 A C 2.136 179.670 177.584 -0.083 0.000 1.169 130 A CA 1.887 53.870 52.037 -0.089 0.000 0.635 130 A CB -1.775 17.211 19.000 -0.022 0.000 0.810 130 A HN 0.769 nan 8.150 nan 0.000 0.445 131 C N -2.225 117.022 119.300 -0.088 0.000 2.457 131 C HA 0.071 4.531 4.460 -0.000 0.000 0.278 131 C C 2.319 177.250 174.990 -0.098 0.000 1.309 131 C CA 0.720 59.695 59.018 -0.071 0.000 1.735 131 C CB -1.470 26.241 27.740 -0.048 0.000 1.992 131 C HN 0.272 nan 8.230 nan 0.000 0.493 132 V N 1.116 120.949 119.914 -0.135 0.000 2.453 132 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 132 V C 2.908 178.925 176.094 -0.127 0.000 1.048 132 V CA 2.185 64.408 62.300 -0.128 0.000 1.049 132 V CB -0.760 30.965 31.823 -0.164 0.000 0.672 132 V HN 0.590 nan 8.190 nan 0.000 0.457 133 E N -0.322 119.802 120.200 -0.126 0.000 2.047 133 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 133 E C 2.331 178.859 176.600 -0.121 0.000 0.987 133 E CA 1.688 58.023 56.400 -0.108 0.000 0.799 133 E CB -0.109 29.537 29.700 -0.090 0.000 0.752 133 E HN 0.515 nan 8.360 nan 0.000 0.449 134 T N -0.240 114.248 114.554 -0.110 0.000 2.995 134 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 134 T C 0.848 175.452 174.700 -0.159 0.000 1.091 134 T CA 0.059 62.094 62.100 -0.109 0.000 1.128 134 T CB -0.451 68.374 68.868 -0.072 0.000 0.891 134 T HN 0.165 nan 8.240 nan 0.000 0.492 135 C N 3.527 122.711 119.300 -0.193 0.000 2.531 135 C HA 0.139 4.599 4.460 -0.000 0.000 0.401 135 C C -0.710 174.055 174.990 -0.376 0.000 1.473 135 C CA -1.546 57.335 59.018 -0.228 0.000 1.472 135 C CB 0.179 27.805 27.740 -0.190 0.000 2.429 135 C HN 0.446 nan 8.230 nan 0.000 0.620 136 P HA -0.086 nan 4.420 nan 0.000 0.217 136 P C 1.536 178.752 177.300 -0.140 0.000 1.150 136 P CA 1.968 64.952 63.100 -0.193 0.000 0.832 136 P CB -0.039 31.611 31.700 -0.082 0.000 0.787 137 T N -5.625 108.873 114.554 -0.093 0.000 3.148 137 T HA -0.048 4.302 4.350 -0.000 0.000 0.253 137 T C 0.320 175.113 174.700 0.155 0.000 1.134 137 T CA -0.162 61.969 62.100 0.051 0.000 1.051 137 T CB -1.287 67.589 68.868 0.014 0.000 0.959 137 T HN 0.063 nan 8.240 nan 0.000 0.525 138 Y N -0.780 119.515 120.300 -0.008 0.000 4.177 138 Y HA -0.323 4.226 4.550 -0.000 0.000 0.227 138 Y C 2.040 177.943 175.900 0.005 0.000 1.154 138 Y CA 0.205 58.304 58.100 -0.002 0.000 1.887 138 Y CB -2.701 35.758 38.460 -0.003 0.000 1.594 138 Y HN 0.719 nan 8.280 nan 0.000 0.668 139 C N -0.193 119.143 119.300 0.060 0.000 2.563 139 C HA 0.224 4.684 4.460 -0.000 0.000 0.268 139 C C 1.393 176.413 174.990 0.051 0.000 1.365 139 C CA 0.460 59.517 59.018 0.066 0.000 1.754 139 C CB -0.461 27.312 27.740 0.056 0.000 1.932 139 C HN 0.397 nan 8.230 nan 0.000 0.536 140 R N 1.956 122.468 120.500 0.019 0.000 2.460 140 R HA 0.631 4.971 4.340 -0.000 0.000 0.303 140 R C -0.717 175.603 176.300 0.034 0.000 0.968 140 R CA 0.163 56.277 56.100 0.023 0.000 0.889 140 R CB 0.861 31.162 30.300 0.002 0.000 1.123 140 R HN 0.477 nan 8.270 nan 0.000 0.455 141 T N -0.499 114.088 114.554 0.056 0.000 2.916 141 T HA 0.704 5.054 4.350 -0.000 0.000 0.292 141 T C -0.831 173.943 174.700 0.123 0.000 1.064 141 T CA -0.732 61.413 62.100 0.074 0.000 1.011 141 T CB 1.655 70.552 68.868 0.049 0.000 1.152 141 T HN 0.579 nan 8.240 nan 0.000 0.510 142 F N -0.686 119.215 119.950 -0.082 0.000 2.662 142 F HA 0.790 5.317 4.527 -0.000 0.000 0.312 142 F C 0.028 175.788 175.800 -0.067 0.000 1.113 142 F CA 0.624 58.546 58.000 -0.130 0.000 0.951 142 F CB 1.700 40.559 39.000 -0.235 0.000 1.344 142 F HN 1.248 nan 8.300 nan 0.000 0.462 143 G N 2.132 110.268 108.800 -1.107 0.000 2.352 143 G HA2 0.258 4.218 3.960 -0.000 0.000 0.283 143 G HA3 0.258 4.218 3.960 -0.000 0.000 0.283 143 G C -2.286 172.372 174.900 -0.403 0.000 1.308 143 G CA -0.652 44.148 45.100 -0.499 0.000 0.892 143 G HN 0.768 nan 8.290 nan 0.000 0.504 144 D N 0.239 120.517 120.400 -0.205 0.000 2.313 144 D HA 0.423 5.063 4.640 -0.000 0.000 0.239 144 D C 1.599 177.792 176.300 -0.177 0.000 1.142 144 D CA -0.703 53.151 54.000 -0.243 0.000 0.847 144 D CB 1.239 41.891 40.800 -0.247 0.000 1.082 144 D HN 0.182 nan 8.370 nan 0.000 0.480 145 L N 3.878 125.007 121.223 -0.156 0.000 2.081 145 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 145 L C 1.794 178.600 176.870 -0.107 0.000 1.080 145 L CA 1.849 56.620 54.840 -0.115 0.000 0.754 145 L CB -0.796 41.226 42.059 -0.062 0.000 0.893 145 L HN 0.625 nan 8.230 nan 0.000 0.433 146 E N -1.446 118.690 120.200 -0.106 0.000 2.358 146 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 146 E C 0.349 176.902 176.600 -0.079 0.000 1.010 146 E CA 0.156 56.505 56.400 -0.086 0.000 0.856 146 E CB 0.019 29.670 29.700 -0.083 0.000 0.795 146 E HN 0.336 nan 8.360 nan 0.000 0.504 147 D N 0.776 121.124 120.400 -0.088 0.000 2.317 147 D HA 0.067 4.707 4.640 -0.000 0.000 0.234 147 D C -2.096 174.165 176.300 -0.065 0.000 1.112 147 D CA -2.674 51.285 54.000 -0.069 0.000 0.840 147 D CB 1.438 42.199 40.800 -0.066 0.000 1.078 147 D HN -0.207 nan 8.370 nan 0.000 0.486 148 P HA 0.033 nan 4.420 nan 0.000 0.242 148 P C 0.444 177.718 177.300 -0.043 0.000 1.197 148 P CA 0.402 63.471 63.100 -0.052 0.000 0.765 148 P CB 0.466 32.139 31.700 -0.045 0.000 0.936 149 E N -1.235 118.943 120.200 -0.038 0.000 2.452 149 E HA 0.122 4.472 4.350 -0.000 0.000 0.197 149 E C 0.528 177.111 176.600 -0.027 0.000 1.022 149 E CA 0.174 56.557 56.400 -0.028 0.000 0.890 149 E CB -0.250 29.438 29.700 -0.020 0.000 0.918 149 E HN 0.083 nan 8.360 nan 0.000 0.496 150 S N 2.261 117.937 115.700 -0.040 0.000 2.558 150 S HA -0.000 4.470 4.470 -0.000 0.000 0.291 150 S C -1.577 172.999 174.600 -0.039 0.000 1.306 150 S CA -0.797 57.376 58.200 -0.046 0.000 1.056 150 S CB 0.909 64.059 63.200 -0.083 0.000 0.836 150 S HN -0.039 nan 8.310 nan 0.000 0.504 151 P HA -0.072 nan 4.420 nan 0.000 0.219 151 P C 1.419 178.702 177.300 -0.028 0.000 1.150 151 P CA 0.623 63.718 63.100 -0.007 0.000 0.814 151 P CB -0.057 31.659 31.700 0.027 0.000 0.787 152 V N -1.063 118.812 119.914 -0.065 0.000 2.343 152 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 152 V C 2.382 178.417 176.094 -0.098 0.000 1.051 152 V CA 1.957 64.210 62.300 -0.077 0.000 1.036 152 V CB -2.242 29.513 31.823 -0.114 0.000 0.654 152 V HN 0.036 nan 8.190 nan 0.000 0.451 153 A N 0.274 123.031 122.820 -0.105 0.000 1.908 153 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 153 A C 2.374 179.906 177.584 -0.087 0.000 1.181 153 A CA 2.191 54.163 52.037 -0.109 0.000 0.627 153 A CB -0.528 18.416 19.000 -0.094 0.000 0.818 153 A HN 0.571 nan 8.150 nan 0.000 0.445 154 K N -0.711 119.653 120.400 -0.061 0.000 2.155 154 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 154 K C 2.261 178.837 176.600 -0.040 0.000 1.052 154 K CA 0.898 57.158 56.287 -0.045 0.000 0.948 154 K CB -0.193 32.290 32.500 -0.029 0.000 0.728 154 K HN 0.454 nan 8.250 nan 0.000 0.448 155 A N 1.351 124.147 122.820 -0.039 0.000 1.898 155 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 155 A C 2.103 179.659 177.584 -0.046 0.000 1.183 155 A CA 0.774 52.795 52.037 -0.026 0.000 0.622 155 A CB -0.483 18.513 19.000 -0.007 0.000 0.824 155 A HN 0.106 nan 8.150 nan 0.000 0.444 156 L N -0.360 120.808 121.223 -0.092 0.000 1.989 156 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 156 L C 2.547 179.359 176.870 -0.098 0.000 1.071 156 L CA 1.472 56.228 54.840 -0.140 0.000 0.749 156 L CB -0.363 41.542 42.059 -0.258 0.000 0.890 156 L HN 0.221 nan 8.230 nan 0.000 0.431 157 K N -0.082 120.267 120.400 -0.085 0.000 2.103 157 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 157 K C 1.975 178.551 176.600 -0.040 0.000 1.048 157 K CA 1.584 57.834 56.287 -0.061 0.000 0.930 157 K CB -0.451 32.017 32.500 -0.053 0.000 0.716 157 K HN 0.338 nan 8.250 nan 0.000 0.444 158 A N 0.871 123.672 122.820 -0.032 0.000 2.169 158 A HA 0.240 4.560 4.320 -0.000 0.000 0.212 158 A C 1.063 178.642 177.584 -0.009 0.000 1.153 158 A CA 0.535 52.562 52.037 -0.017 0.000 0.756 158 A CB -0.189 18.804 19.000 -0.011 0.000 0.813 158 A HN 0.231 nan 8.150 nan 0.000 0.471 159 A N -0.089 122.724 122.820 -0.011 0.000 2.483 159 A HA 0.331 4.651 4.320 -0.000 0.000 0.238 159 A C 0.957 178.544 177.584 0.006 0.000 1.070 159 A CA 0.375 52.414 52.037 0.005 0.000 0.770 159 A CB 0.210 19.215 19.000 0.007 0.000 1.008 159 A HN 0.282 nan 8.150 nan 0.000 0.497 160 E N 0.256 120.466 120.200 0.017 0.000 2.170 160 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 160 E C 0.654 177.267 176.600 0.020 0.000 0.981 160 E CA 1.227 57.636 56.400 0.015 0.000 0.830 160 E CB 0.081 29.792 29.700 0.019 0.000 0.775 160 E HN 0.736 nan 8.360 nan 0.000 0.470 161 R N -2.147 118.372 120.500 0.032 0.000 2.680 161 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 161 R C -1.575 174.762 176.300 0.063 0.000 1.026 161 R CA -0.889 55.236 56.100 0.042 0.000 0.889 161 R CB 1.427 31.754 30.300 0.045 0.000 1.241 161 R HN -0.166 nan 8.270 nan 0.000 0.463 162 V N 1.623 121.582 119.914 0.074 0.000 2.638 162 V HA 0.464 4.584 4.120 -0.000 0.000 0.306 162 V C -1.086 175.104 176.094 0.160 0.000 1.052 162 V CA -0.595 61.775 62.300 0.117 0.000 0.885 162 V CB 1.931 33.794 31.823 0.067 0.000 0.999 162 V HN 0.890 nan 8.190 nan 0.000 0.424 163 D N 2.054 122.589 120.400 0.226 0.000 2.592 163 D HA 0.830 5.470 4.640 -0.000 0.000 0.263 163 D C -1.267 175.200 176.300 0.280 0.000 1.132 163 D CA -0.393 53.739 54.000 0.220 0.000 0.996 163 D CB 2.616 43.522 40.800 0.177 0.000 1.442 163 D HN 0.400 nan 8.370 nan 0.000 0.486 164 V N 0.622 120.671 119.914 0.225 0.000 3.120 164 V HA 0.346 4.466 4.120 -0.000 0.000 0.303 164 V C -1.229 174.974 176.094 0.183 0.000 1.238 164 V CA -0.756 61.647 62.300 0.173 0.000 1.008 164 V CB 2.182 34.049 31.823 0.073 0.000 1.064 164 V HN 0.410 nan 8.190 nan 0.000 0.434 165 L N 5.035 126.370 121.223 0.187 0.000 2.397 165 L HA 0.528 4.868 4.340 -0.000 0.000 0.271 165 L C 0.797 177.867 176.870 0.333 0.000 1.148 165 L CA -0.426 54.560 54.840 0.245 0.000 0.825 165 L CB 0.526 42.758 42.059 0.288 0.000 1.117 165 L HN 0.680 nan 8.230 nan 0.000 0.456 166 R N 1.654 122.310 120.500 0.261 0.000 3.109 166 R HA -0.168 4.172 4.340 -0.000 0.000 0.241 166 R C -1.852 174.550 176.300 0.171 0.000 0.882 166 R CA 0.201 56.410 56.100 0.182 0.000 0.604 166 R CB -1.233 29.134 30.300 0.112 0.000 1.040 166 R HN 0.574 nan 8.270 nan 0.000 0.480 167 P HA -0.204 nan 4.420 nan 0.000 0.220 167 P C 1.253 178.604 177.300 0.085 0.000 1.148 167 P CA 1.327 64.493 63.100 0.111 0.000 0.803 167 P CB 0.011 31.768 31.700 0.096 0.000 0.782 168 E N -0.086 120.155 120.200 0.068 0.000 2.396 168 E HA -0.154 4.196 4.350 -0.000 0.000 0.200 168 E C 0.722 177.346 176.600 0.040 0.000 1.023 168 E CA 0.823 57.251 56.400 0.046 0.000 0.857 168 E CB -0.549 29.171 29.700 0.034 0.000 0.775 168 E HN 0.342 nan 8.360 nan 0.000 0.525 169 Q N -0.084 119.745 119.800 0.049 0.000 2.316 169 Q HA 0.271 4.611 4.340 -0.000 0.000 0.215 169 Q C 1.392 177.422 176.000 0.050 0.000 1.020 169 Q CA 0.492 56.315 55.803 0.034 0.000 0.970 169 Q CB 0.620 29.366 28.738 0.013 0.000 1.187 169 Q HN 0.284 nan 8.270 nan 0.000 0.546 170 G N -0.236 108.587 108.800 0.039 0.000 2.625 170 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.214 170 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.214 170 G C 1.278 176.212 174.900 0.057 0.000 1.132 170 G CA 1.346 46.472 45.100 0.043 0.000 0.782 170 G HN 0.708 nan 8.290 nan 0.000 0.538 171 T N -1.464 113.140 114.554 0.083 0.000 2.985 171 T HA -0.007 4.343 4.350 -0.000 0.000 0.266 171 T C 1.299 176.030 174.700 0.052 0.000 1.076 171 T CA 0.458 62.608 62.100 0.083 0.000 1.135 171 T CB -0.146 68.810 68.868 0.146 0.000 0.890 171 T HN 0.345 nan 8.240 nan 0.000 0.480 172 R N 0.440 120.968 120.500 0.047 0.000 3.144 172 R HA -0.079 4.261 4.340 -0.000 0.000 0.255 172 R C -2.709 173.564 176.300 -0.046 0.000 0.949 172 R CA 0.245 56.362 56.100 0.027 0.000 0.649 172 R CB -2.404 27.924 30.300 0.048 0.000 1.229 172 R HN 0.418 nan 8.270 nan 0.000 0.440 173 P HA -0.042 nan 4.420 nan 0.000 0.262 173 P C 0.291 177.290 177.300 -0.502 0.000 1.182 173 P CA 0.429 63.351 63.100 -0.296 0.000 0.761 173 P CB 0.483 31.971 31.700 -0.354 0.000 0.795 174 K N 2.410 122.561 120.400 -0.415 0.000 2.681 174 K HA 0.201 4.521 4.320 -0.000 0.000 0.211 174 K C -0.425 175.908 176.600 -0.446 0.000 1.075 174 K CA -0.317 55.717 56.287 -0.422 0.000 1.141 174 K CB 0.180 32.693 32.500 0.021 0.000 0.896 174 K HN 0.269 nan 8.250 nan 0.000 0.470 175 L N 0.437 121.221 121.223 -0.731 0.000 2.404 175 L HA 0.512 4.852 4.340 -0.000 0.000 0.272 175 L C -1.624 174.772 176.870 -0.790 0.000 0.980 175 L CA -0.770 53.782 54.840 -0.481 0.000 0.836 175 L CB 0.483 42.347 42.059 -0.325 0.000 1.238 175 L HN -0.044 nan 8.230 nan 0.000 0.408 176 F N 4.957 124.758 119.950 -0.248 0.000 2.444 176 F HA 0.483 5.010 4.527 -0.000 0.000 0.342 176 F C -0.500 175.146 175.800 -0.257 0.000 1.121 176 F CA -0.418 57.463 58.000 -0.199 0.000 0.997 176 F CB 1.449 40.404 39.000 -0.076 0.000 1.130 176 F HN 0.343 nan 8.300 nan 0.000 0.454 177 Y N 4.085 124.484 120.300 0.166 0.000 2.350 177 Y HA 0.351 4.901 4.550 -0.000 0.000 0.340 177 Y C 0.702 176.670 175.900 0.114 0.000 1.006 177 Y CA -0.579 57.584 58.100 0.105 0.000 1.166 177 Y CB 0.743 39.239 38.460 0.061 0.000 1.168 177 Y HN 0.506 nan 8.280 nan 0.000 0.502 178 L N 1.733 123.098 121.223 0.236 0.000 2.539 178 L HA 0.072 4.412 4.340 -0.000 0.000 0.160 178 L C 0.375 177.331 176.870 0.143 0.000 1.447 178 L CA -0.369 54.566 54.840 0.158 0.000 3.093 178 L CB -0.259 41.862 42.059 0.103 0.000 2.998 178 L HN 0.556 nan 8.230 nan 0.000 1.023 179 N N 1.359 120.122 118.700 0.104 0.000 2.736 179 N HA 0.211 4.951 4.740 -0.000 0.000 0.307 179 N C -0.323 175.234 175.510 0.077 0.000 1.212 179 N CA -0.244 52.854 53.050 0.081 0.000 1.158 179 N CB -0.146 38.379 38.487 0.062 0.000 1.460 179 N HN 0.425 nan 8.380 nan 0.000 0.514 180 A N 2.488 125.353 122.820 0.075 0.000 2.580 180 A HA -0.004 4.316 4.320 -0.000 0.000 0.244 180 A C -0.441 177.160 177.584 0.030 0.000 1.045 180 A CA -0.851 51.212 52.037 0.044 0.000 0.761 180 A CB 0.302 19.319 19.000 0.029 0.000 0.962 180 A HN 0.420 nan 8.150 nan 0.000 0.512 181 P HA -0.054 nan 4.420 nan 0.000 0.219 181 P C 0.734 178.032 177.300 -0.003 0.000 1.150 181 P CA 1.055 64.165 63.100 0.016 0.000 0.814 181 P CB 0.108 31.820 31.700 0.020 0.000 0.787 182 S N -0.430 115.259 115.700 -0.018 0.000 2.537 182 S HA 0.189 4.659 4.470 -0.000 0.000 0.275 182 S C 1.202 175.796 174.600 -0.009 0.000 1.272 182 S CA -0.613 57.574 58.200 -0.021 0.000 1.050 182 S CB 0.758 63.937 63.200 -0.035 0.000 0.961 182 S HN -0.108 nan 8.310 nan 0.000 0.496 183 K N 2.692 123.087 120.400 -0.008 0.000 2.281 183 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 183 K C 1.254 177.854 176.600 -0.000 0.000 1.046 183 K CA 1.217 57.503 56.287 -0.002 0.000 0.938 183 K CB -0.037 32.460 32.500 -0.005 0.000 0.737 183 K HN 0.582 nan 8.250 nan 0.000 0.458 184 K N -0.006 120.391 120.400 -0.005 0.000 2.444 184 K HA 0.066 4.386 4.320 -0.000 0.000 0.193 184 K C 0.575 177.176 176.600 0.001 0.000 1.024 184 K CA 0.230 56.515 56.287 -0.002 0.000 1.077 184 K CB 0.751 33.247 32.500 -0.007 0.000 0.833 184 K HN 0.281 nan 8.250 nan 0.000 0.517 185 G N 1.276 110.076 108.800 -0.000 0.000 2.582 185 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.222 185 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.222 185 G C -0.757 174.133 174.900 -0.018 0.000 1.311 185 G CA -1.071 44.032 45.100 0.004 0.000 0.915 185 G HN 0.071 nan 8.290 nan 0.000 0.528 186 L N 0.897 122.106 121.223 -0.023 0.000 2.499 186 L HA 0.262 4.602 4.340 -0.000 0.000 0.273 186 L C 1.584 178.423 176.870 -0.052 0.000 1.195 186 L CA 0.014 54.814 54.840 -0.067 0.000 0.882 186 L CB 0.174 42.182 42.059 -0.086 0.000 1.133 186 L HN 0.674 nan 8.230 nan 0.000 0.483 187 T N 4.591 119.101 114.554 -0.073 0.000 2.946 187 T HA 0.152 4.502 4.350 -0.000 0.000 0.311 187 T C 0.234 174.908 174.700 -0.043 0.000 1.063 187 T CA 0.191 62.253 62.100 -0.063 0.000 1.139 187 T CB 0.109 68.924 68.868 -0.088 0.000 0.994 187 T HN 0.503 nan 8.240 nan 0.000 0.547 188 R N 2.179 122.661 120.500 -0.031 0.000 2.795 188 R HA 0.269 4.609 4.340 -0.000 0.000 0.275 188 R C 1.008 177.296 176.300 -0.020 0.000 0.981 188 R CA -0.827 55.265 56.100 -0.013 0.000 0.917 188 R CB 1.420 31.719 30.300 -0.002 0.000 1.202 188 R HN 0.709 nan 8.270 nan 0.000 0.469 189 E N 0.905 121.099 120.200 -0.010 0.000 2.208 189 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 189 E C 1.014 177.609 176.600 -0.007 0.000 0.988 189 E CA 1.604 57.996 56.400 -0.015 0.000 0.828 189 E CB 0.279 29.979 29.700 -0.001 0.000 0.763 189 E HN 0.650 nan 8.360 nan 0.000 0.478 190 S N 0.521 116.224 115.700 0.004 0.000 2.423 190 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 190 S C 1.651 176.257 174.600 0.009 0.000 1.014 190 S CA 0.596 58.806 58.200 0.016 0.000 0.965 190 S CB -0.092 63.117 63.200 0.015 0.000 0.785 190 S HN 0.238 nan 8.310 nan 0.000 0.495 191 E N 0.841 121.036 120.200 -0.008 0.000 2.418 191 E HA -0.000 4.350 4.350 -0.000 0.000 0.197 191 E C 1.699 178.274 176.600 -0.042 0.000 1.026 191 E CA 0.543 56.933 56.400 -0.017 0.000 0.862 191 E CB -0.050 29.637 29.700 -0.021 0.000 0.799 191 E HN 0.512 nan 8.360 nan 0.000 0.518 192 V N -0.564 119.307 119.914 -0.072 0.000 2.398 192 V HA -0.086 4.034 4.120 -0.000 0.000 0.236 192 V C 0.663 176.644 176.094 -0.189 0.000 1.054 192 V CA 1.046 63.240 62.300 -0.177 0.000 1.060 192 V CB -0.231 31.444 31.823 -0.248 0.000 0.707 192 V HN 0.198 nan 8.190 nan 0.000 0.480 193 H N -0.137 118.928 119.070 -0.008 0.000 2.348 193 H HA 0.687 5.243 4.556 -0.000 0.000 0.232 193 H C -0.028 175.296 175.328 -0.006 0.000 1.419 193 H CA 0.433 56.477 56.048 -0.007 0.000 1.416 193 H CB 0.125 29.883 29.762 -0.008 0.000 1.510 193 H HN 0.726 nan 8.280 nan 0.000 0.507 194 H N 0.000 119.131 119.070 0.102 0.000 2.539 194 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 194 H CA 0.000 nan 56.048 nan 0.000 1.023 194 H CB 0.000 nan 29.762 nan 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496