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 2vpy_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 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 P HA 0.583 nan 4.420 nan 0.000 0.301 2 P C -0.947 176.180 177.300 -0.289 0.000 1.309 2 P CA -0.386 62.551 63.100 -0.272 0.000 0.782 2 P CB 0.756 32.174 31.700 -0.470 0.000 1.282 3 R N 0.153 120.481 120.500 -0.287 0.000 2.472 3 R HA 0.310 4.650 4.340 -0.000 0.000 0.294 3 R C -0.801 175.402 176.300 -0.161 0.000 1.243 3 R CA -0.437 55.565 56.100 -0.163 0.000 1.023 3 R CB 0.393 30.660 30.300 -0.055 0.000 1.157 3 R HN 0.543 nan 8.270 nan 0.000 0.530 4 Y N 1.568 121.866 120.300 -0.002 0.000 2.544 4 Y HA 0.190 4.740 4.550 -0.000 0.000 0.330 4 Y C 0.875 176.772 175.900 -0.005 0.000 1.136 4 Y CA 0.078 58.129 58.100 -0.081 0.000 1.417 4 Y CB 0.902 39.427 38.460 0.109 0.000 1.229 4 Y HN 0.560 nan 8.280 nan 0.000 0.532 5 A N 4.041 126.786 122.820 -0.124 0.000 2.594 5 A HA 0.789 5.109 4.320 -0.000 0.000 0.291 5 A C -1.597 175.870 177.584 -0.196 0.000 1.105 5 A CA -0.932 51.125 52.037 0.033 0.000 0.694 5 A CB 1.783 20.940 19.000 0.262 0.000 1.291 5 A HN 0.676 nan 8.150 nan 0.000 0.410 6 M N 0.972 120.653 119.600 0.136 0.000 2.393 6 M HA 0.778 5.258 4.480 -0.000 0.000 0.316 6 M C -0.657 175.733 176.300 0.150 0.000 1.087 6 M CA -0.130 55.257 55.300 0.145 0.000 0.937 6 M CB 1.873 34.603 32.600 0.218 0.000 1.668 6 M HN 1.480 nan 8.290 nan 0.000 0.438 7 A N 5.472 128.355 122.820 0.104 0.000 2.386 7 A HA 0.893 5.213 4.320 -0.000 0.000 0.311 7 A C -1.422 176.190 177.584 0.046 0.000 1.068 7 A CA -0.649 51.447 52.037 0.099 0.000 0.743 7 A CB 1.041 20.099 19.000 0.096 0.000 1.258 7 A HN 0.859 nan 8.150 nan 0.000 0.429 8 I N 1.920 122.508 120.570 0.029 0.000 2.439 8 I HA 0.226 4.396 4.170 -0.000 0.000 0.285 8 I C -0.965 175.235 176.117 0.140 0.000 1.021 8 I CA -0.556 60.789 61.300 0.075 0.000 1.091 8 I CB 1.992 40.043 38.000 0.085 0.000 1.242 8 I HN 0.621 nan 8.210 nan 0.000 0.439 9 D N 7.240 127.708 120.400 0.113 0.000 2.374 9 D HA 0.176 4.816 4.640 -0.000 0.000 0.240 9 D C 0.911 177.286 176.300 0.126 0.000 1.229 9 D CA -0.013 54.054 54.000 0.112 0.000 0.895 9 D CB 0.990 41.840 40.800 0.083 0.000 1.046 9 D HN 0.480 nan 8.370 nan 0.000 0.498 10 L N 2.635 123.951 121.223 0.154 0.000 2.456 10 L HA -0.118 4.222 4.340 -0.000 0.000 0.224 10 L C 2.265 179.213 176.870 0.129 0.000 1.148 10 L CA 0.639 55.568 54.840 0.150 0.000 0.825 10 L CB -0.409 41.729 42.059 0.132 0.000 0.937 10 L HN 0.353 nan 8.230 nan 0.000 0.450 11 S N -0.424 115.337 115.700 0.102 0.000 2.481 11 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 11 S C 1.674 176.320 174.600 0.078 0.000 0.996 11 S CA 0.491 58.743 58.200 0.087 0.000 0.942 11 S CB -0.100 63.139 63.200 0.066 0.000 0.768 11 S HN 0.464 nan 8.310 nan 0.000 0.520 12 L N 0.221 121.487 121.223 0.072 0.000 2.575 12 L HA 0.344 4.684 4.340 -0.000 0.000 0.228 12 L C 1.194 178.073 176.870 0.015 0.000 1.075 12 L CA -0.428 54.440 54.840 0.046 0.000 0.867 12 L CB -0.104 41.989 42.059 0.057 0.000 1.097 12 L HN 0.333 nan 8.230 nan 0.000 0.485 13 C N 1.816 121.140 119.300 0.040 0.000 2.633 13 C HA 0.125 4.585 4.460 -0.000 0.000 0.415 13 C C 1.892 176.778 174.990 -0.174 0.000 1.393 13 C CA -0.149 58.868 59.018 -0.002 0.000 1.700 13 C CB 0.286 28.084 27.740 0.097 0.000 2.541 13 C HN 0.361 nan 8.230 nan 0.000 0.603 14 V N 3.721 123.414 119.914 -0.368 0.000 3.528 14 V HA 0.425 4.544 4.120 -0.000 0.000 0.294 14 V C 1.369 176.905 176.094 -0.929 0.000 1.404 14 V CA 0.750 62.543 62.300 -0.845 0.000 1.065 14 V CB -0.587 30.962 31.823 -0.457 0.000 0.904 14 V HN 1.581 nan 8.190 nan 0.000 0.435 15 G N 1.604 110.180 108.800 -0.375 0.000 2.283 15 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.280 15 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.280 15 G C 0.376 175.244 174.900 -0.054 0.000 1.029 15 G CA 0.440 45.498 45.100 -0.068 0.000 0.840 15 G HN 1.509 nan 8.290 nan 0.000 0.505 16 C N -1.219 118.021 119.300 -0.101 0.000 2.652 16 C HA 0.776 5.236 4.460 -0.000 0.000 0.412 16 C C 1.406 176.385 174.990 -0.019 0.000 1.294 16 C CA -0.231 58.753 59.018 -0.058 0.000 2.127 16 C CB 1.052 28.749 27.740 -0.071 0.000 2.691 16 C HN 1.698 nan 8.230 nan 0.000 0.615 17 A N 2.328 125.150 122.820 0.004 0.000 3.282 17 A HA 0.619 4.938 4.320 -0.000 0.000 0.287 17 A C 1.526 179.120 177.584 0.016 0.000 1.366 17 A CA 0.310 52.359 52.037 0.019 0.000 1.069 17 A CB -0.767 18.257 19.000 0.040 0.000 1.109 17 A HN 1.544 nan 8.150 nan 0.000 0.638 18 A N -0.232 122.585 122.820 -0.005 0.000 1.902 18 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 18 A C 2.304 179.885 177.584 -0.005 0.000 1.181 18 A CA 1.915 53.946 52.037 -0.010 0.000 0.623 18 A CB -1.290 17.690 19.000 -0.033 0.000 0.818 18 A HN 1.291 nan 8.150 nan 0.000 0.443 19 C N -1.207 118.087 119.300 -0.009 0.000 2.453 19 C HA 0.212 4.672 4.460 -0.000 0.000 0.277 19 C C 2.903 177.909 174.990 0.026 0.000 1.262 19 C CA 0.530 59.544 59.018 -0.007 0.000 1.718 19 C CB -1.473 26.257 27.740 -0.016 0.000 2.031 19 C HN 0.683 nan 8.230 nan 0.000 0.480 20 A N 1.165 124.012 122.820 0.046 0.000 1.908 20 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 20 A C 2.407 180.056 177.584 0.109 0.000 1.181 20 A CA 2.607 54.702 52.037 0.097 0.000 0.627 20 A CB -0.946 18.120 19.000 0.111 0.000 0.818 20 A HN 0.562 nan 8.150 nan 0.000 0.445 21 V N -0.460 119.500 119.914 0.077 0.000 2.488 21 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 21 V C 2.998 179.121 176.094 0.048 0.000 1.046 21 V CA 1.566 63.907 62.300 0.068 0.000 1.053 21 V CB -1.181 30.672 31.823 0.050 0.000 0.679 21 V HN 0.611 nan 8.190 nan 0.000 0.458 22 A N -0.762 122.077 122.820 0.032 0.000 1.908 22 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 22 A C 2.434 180.040 177.584 0.036 0.000 1.181 22 A CA 2.170 54.220 52.037 0.020 0.000 0.627 22 A CB -1.205 17.794 19.000 -0.002 0.000 0.818 22 A HN 0.594 nan 8.150 nan 0.000 0.445 23 C N -0.373 118.958 119.300 0.052 0.000 2.413 23 C HA -0.123 4.337 4.460 -0.000 0.000 0.278 23 C C 2.666 177.702 174.990 0.076 0.000 1.224 23 C CA 1.653 60.716 59.018 0.076 0.000 1.732 23 C CB -0.990 26.811 27.740 0.103 0.000 2.050 23 C HN 0.559 nan 8.230 nan 0.000 0.463 24 K N -0.016 120.428 120.400 0.073 0.000 2.218 24 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 24 K C 1.972 178.585 176.600 0.022 0.000 1.046 24 K CA 1.487 57.796 56.287 0.038 0.000 0.933 24 K CB -0.342 32.179 32.500 0.035 0.000 0.728 24 K HN 0.546 nan 8.250 nan 0.000 0.454 25 M N -0.284 119.334 119.600 0.029 0.000 2.216 25 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 25 M C 2.079 178.392 176.300 0.021 0.000 1.080 25 M CA 1.231 56.543 55.300 0.020 0.000 1.153 25 M CB -0.762 31.849 32.600 0.019 0.000 1.356 25 M HN 0.045 nan 8.290 nan 0.000 0.432 26 E N 1.402 121.623 120.200 0.035 0.000 2.031 26 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 26 E C 1.056 177.669 176.600 0.022 0.000 0.994 26 E CA 1.740 58.166 56.400 0.045 0.000 0.800 26 E CB -0.121 29.632 29.700 0.087 0.000 0.752 26 E HN 0.578 nan 8.360 nan 0.000 0.447 27 N N 0.438 119.168 118.700 0.051 0.000 2.314 27 N HA 0.079 4.819 4.740 -0.000 0.000 0.200 27 N C -0.899 174.644 175.510 0.056 0.000 1.135 27 N CA 0.356 53.437 53.050 0.052 0.000 0.835 27 N CB 0.379 38.937 38.487 0.119 0.000 0.989 27 N HN 0.146 nan 8.380 nan 0.000 0.478 28 E N 0.109 120.328 120.200 0.032 0.000 2.165 28 E HA -0.195 4.155 4.350 -0.000 0.000 0.203 28 E C -0.796 175.820 176.600 0.027 0.000 1.335 28 E CA -0.035 56.378 56.400 0.023 0.000 0.708 28 E CB -1.342 28.375 29.700 0.028 0.000 1.105 28 E HN 0.136 nan 8.360 nan 0.000 0.346 29 V N 1.079 120.995 119.914 0.004 0.000 2.521 29 V HA 0.109 4.229 4.120 -0.000 0.000 0.286 29 V C -1.373 174.614 176.094 -0.178 0.000 1.034 29 V CA -1.066 61.200 62.300 -0.056 0.000 1.045 29 V CB 0.240 32.026 31.823 -0.061 0.000 0.974 29 V HN 0.175 nan 8.190 nan 0.000 0.480 30 P HA 0.223 nan 4.420 nan 0.000 0.270 30 P C -2.650 174.430 177.300 -0.367 0.000 1.223 30 P CA -1.395 61.529 63.100 -0.294 0.000 0.785 30 P CB -0.313 31.152 31.700 -0.392 0.000 0.923 31 P HA 0.084 nan 4.420 nan 0.000 0.266 31 P C 1.039 178.132 177.300 -0.344 0.000 1.195 31 P CA 1.225 64.153 63.100 -0.286 0.000 0.768 31 P CB 0.032 31.632 31.700 -0.166 0.000 0.838 32 G N 0.902 109.462 108.800 -0.399 0.000 2.217 32 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.246 32 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.246 32 G C -0.023 174.614 174.900 -0.438 0.000 0.990 32 G CA 0.195 45.114 45.100 -0.302 0.000 0.627 32 G HN 0.738 nan 8.290 nan 0.000 0.522 33 V N -2.743 116.676 119.914 -0.825 0.000 2.962 33 V HA 0.952 5.072 4.120 -0.000 0.000 0.313 33 V C -0.743 174.636 176.094 -1.192 0.000 1.099 33 V CA -1.845 59.923 62.300 -0.886 0.000 0.971 33 V CB 1.947 33.132 31.823 -1.063 0.000 1.028 33 V HN 0.508 nan 8.190 nan 0.000 0.430 34 F N 1.121 120.837 119.950 -0.389 0.000 2.561 34 F HA 0.542 5.069 4.527 -0.000 0.000 0.313 34 F C 1.045 176.989 175.800 0.239 0.000 1.126 34 F CA -0.581 57.394 58.000 -0.041 0.000 0.918 34 F CB 2.186 41.265 39.000 0.131 0.000 1.199 34 F HN 0.559 nan 8.300 nan 0.000 0.444 35 N N 1.029 119.979 118.700 0.416 0.000 2.354 35 N HA 0.037 4.777 4.740 -0.000 0.000 0.179 35 N C -0.655 175.097 175.510 0.404 0.000 1.021 35 N CA 0.504 53.829 53.050 0.459 0.000 0.887 35 N CB 0.490 39.170 38.487 0.321 0.000 0.974 35 N HN 0.270 nan 8.380 nan 0.000 0.437 36 L N 0.310 121.776 121.223 0.405 0.000 2.455 36 L HA 0.441 4.781 4.340 -0.000 0.000 0.264 36 L C -1.870 175.198 176.870 0.330 0.000 0.968 36 L CA -0.822 54.112 54.840 0.157 0.000 0.827 36 L CB 0.996 43.102 42.059 0.079 0.000 1.317 36 L HN 0.130 nan 8.230 nan 0.000 0.407 37 W N 4.334 125.668 121.300 0.055 0.000 3.075 37 W HA 0.845 5.505 4.660 -0.000 0.000 0.334 37 W C -1.850 174.663 176.519 -0.010 0.000 1.243 37 W CA -1.022 56.289 57.345 -0.056 0.000 1.170 37 W CB 0.687 30.037 29.460 -0.183 0.000 1.452 37 W HN 0.294 nan 8.180 nan 0.000 0.572 38 I N 2.580 123.230 120.570 0.133 0.000 2.493 38 I HA 0.525 4.695 4.170 -0.000 0.000 0.298 38 I C -0.232 175.979 176.117 0.156 0.000 0.998 38 I CA -1.328 60.023 61.300 0.084 0.000 1.137 38 I CB 1.422 39.475 38.000 0.088 0.000 1.310 38 I HN 0.732 nan 8.210 nan 0.000 0.445 39 R N 3.931 124.500 120.500 0.115 0.000 2.534 39 R HA 0.531 4.871 4.340 -0.000 0.000 0.301 39 R C -0.970 175.347 176.300 0.029 0.000 0.961 39 R CA -0.492 55.667 56.100 0.098 0.000 0.871 39 R CB 1.934 32.298 30.300 0.106 0.000 1.170 39 R HN 0.806 nan 8.270 nan 0.000 0.446 40 E N 4.197 124.392 120.200 -0.008 0.000 2.224 40 E HA 0.336 4.686 4.350 -0.000 0.000 0.265 40 E C -1.529 174.988 176.600 -0.138 0.000 0.878 40 E CA -0.799 55.535 56.400 -0.110 0.000 0.759 40 E CB 1.535 31.206 29.700 -0.050 0.000 1.164 40 E HN 0.520 nan 8.360 nan 0.000 0.414 41 R N 3.179 123.555 120.500 -0.206 0.000 2.621 41 R HA 0.201 4.541 4.340 -0.000 0.000 0.284 41 R C -1.190 174.999 176.300 -0.185 0.000 0.998 41 R CA -0.660 55.346 56.100 -0.157 0.000 0.895 41 R CB 1.490 31.720 30.300 -0.116 0.000 1.195 41 R HN 0.727 nan 8.270 nan 0.000 0.450 42 E N 2.797 122.915 120.200 -0.138 0.000 2.242 42 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 42 E C -1.176 175.368 176.600 -0.093 0.000 1.002 42 E CA -0.874 55.454 56.400 -0.119 0.000 0.841 42 E CB 2.040 31.689 29.700 -0.085 0.000 1.109 42 E HN 0.142 nan 8.360 nan 0.000 0.394 43 V N 2.420 122.286 119.914 -0.079 0.000 2.483 43 V HA 0.568 4.688 4.120 -0.000 0.000 0.297 43 V C 0.370 176.436 176.094 -0.045 0.000 1.027 43 V CA -0.316 61.947 62.300 -0.063 0.000 0.855 43 V CB 1.325 33.111 31.823 -0.061 0.000 0.995 43 V HN 0.884 nan 8.190 nan 0.000 0.424 44 G N 2.287 111.065 108.800 -0.037 0.000 2.887 44 G HA2 0.776 4.736 3.960 -0.000 0.000 0.277 44 G HA3 0.776 4.736 3.960 -0.000 0.000 0.277 44 G C -0.773 174.125 174.900 -0.002 0.000 1.346 44 G CA -0.450 44.639 45.100 -0.018 0.000 1.058 44 G HN 0.617 nan 8.290 nan 0.000 0.535 45 E N -1.568 118.645 120.200 0.022 0.000 7.503 45 E HA -0.207 4.143 4.350 -0.000 0.000 0.240 45 E C 0.113 176.759 176.600 0.077 0.000 0.847 45 E CA 0.178 56.607 56.400 0.049 0.000 1.600 45 E CB -1.012 28.704 29.700 0.026 0.000 0.902 45 E HN 0.778 nan 8.360 nan 0.000 0.263 46 Y N 5.987 126.282 120.300 -0.007 0.000 1.807 46 Y HA -0.316 4.234 4.550 -0.000 0.000 0.160 46 Y C -0.625 175.274 175.900 -0.002 0.000 1.054 46 Y CA 3.364 61.462 58.100 -0.004 0.000 0.792 46 Y CB -1.914 36.545 38.460 -0.001 0.000 0.659 46 Y HN 0.535 nan 8.280 nan 0.000 0.624 47 P HA -0.104 nan 4.420 nan 0.000 0.226 47 P C -0.324 176.783 177.300 -0.323 0.000 1.146 47 P CA 1.870 64.501 63.100 -0.783 0.000 0.773 47 P CB -0.068 31.300 31.700 -0.554 0.000 0.772 48 N N -0.294 118.297 118.700 -0.182 0.000 2.610 48 N HA 0.151 4.891 4.740 -0.000 0.000 0.307 48 N C -0.700 174.784 175.510 -0.044 0.000 1.813 48 N CA -0.405 52.589 53.050 -0.092 0.000 0.901 48 N CB 0.613 39.056 38.487 -0.074 0.000 1.354 48 N HN 0.050 nan 8.380 nan 0.000 0.491 49 L N 1.264 122.474 121.223 -0.022 0.000 2.326 49 L HA 0.464 4.804 4.340 -0.000 0.000 0.278 49 L C -0.168 176.695 176.870 -0.012 0.000 1.092 49 L CA -0.446 54.395 54.840 0.001 0.000 0.810 49 L CB 1.452 43.536 42.059 0.041 0.000 1.153 49 L HN -0.108 nan 8.230 nan 0.000 0.439 50 V N 4.854 124.750 119.914 -0.029 0.000 2.686 50 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 50 V C -0.748 175.294 176.094 -0.087 0.000 1.065 50 V CA -0.740 61.535 62.300 -0.041 0.000 0.894 50 V CB 2.421 34.220 31.823 -0.040 0.000 1.004 50 V HN 0.422 nan 8.190 nan 0.000 0.424 51 V N 3.662 123.500 119.914 -0.125 0.000 2.487 51 V HA 0.503 4.623 4.120 -0.000 0.000 0.298 51 V C -0.215 175.633 176.094 -0.410 0.000 1.028 51 V CA -0.629 61.488 62.300 -0.305 0.000 0.860 51 V CB 1.834 33.405 31.823 -0.420 0.000 0.991 51 V HN 0.938 nan 8.190 nan 0.000 0.427 52 E N 3.930 123.872 120.200 -0.430 0.000 2.133 52 E HA 0.518 4.868 4.350 -0.000 0.000 0.274 52 E C -1.726 174.607 176.600 -0.445 0.000 0.930 52 E CA -0.555 55.657 56.400 -0.313 0.000 0.770 52 E CB 1.012 30.602 29.700 -0.184 0.000 1.104 52 E HN 0.541 nan 8.360 nan 0.000 0.403 53 F N 3.986 123.920 119.950 -0.026 0.000 2.411 53 F HA 0.435 4.962 4.527 -0.000 0.000 0.352 53 F C 0.568 176.349 175.800 -0.033 0.000 1.123 53 F CA -0.791 57.198 58.000 -0.018 0.000 1.044 53 F CB 1.265 40.265 39.000 -0.001 0.000 1.135 53 F HN 0.210 nan 8.300 nan 0.000 0.461 54 R N 4.711 125.263 120.500 0.087 0.000 2.473 54 R HA 0.432 4.772 4.340 -0.000 0.000 0.303 54 R C -3.214 173.102 176.300 0.027 0.000 1.002 54 R CA -1.907 54.192 56.100 -0.001 0.000 0.884 54 R CB 2.104 32.292 30.300 -0.186 0.000 1.173 54 R HN 0.255 nan 8.270 nan 0.000 0.464 55 P HA 0.240 nan 4.420 nan 0.000 0.285 55 P C -1.179 176.061 177.300 -0.100 0.000 1.259 55 P CA -0.274 62.813 63.100 -0.022 0.000 0.794 55 P CB 1.197 32.904 31.700 0.011 0.000 0.940 56 E N 1.920 121.823 120.200 -0.494 0.000 2.256 56 E HA 0.499 4.849 4.350 -0.000 0.000 0.267 56 E C -0.379 175.561 176.600 -1.099 0.000 0.892 56 E CA -0.639 55.340 56.400 -0.702 0.000 0.775 56 E CB 1.792 31.061 29.700 -0.719 0.000 1.207 56 E HN 0.471 nan 8.360 nan 0.000 0.420 57 Q N -0.100 119.298 119.800 -0.670 0.000 2.919 57 Q HA 0.307 4.646 4.340 -0.000 0.000 0.323 57 Q C -1.057 174.819 176.000 -0.206 0.000 0.829 57 Q CA -0.981 54.562 55.803 -0.433 0.000 0.803 57 Q CB 0.618 29.237 28.738 -0.198 0.000 1.423 57 Q HN 0.575 nan 8.270 nan 0.000 0.478 58 C N 1.522 120.749 119.300 -0.121 0.000 2.596 58 C HA 0.196 4.656 4.460 -0.000 0.000 0.414 58 C C 1.365 176.179 174.990 -0.292 0.000 1.396 58 C CA -0.039 58.829 59.018 -0.250 0.000 1.698 58 C CB -1.179 26.283 27.740 -0.464 0.000 2.572 58 C HN 0.655 nan 8.230 nan 0.000 0.604 59 L N 5.857 126.872 121.223 -0.346 0.000 2.592 59 L HA 0.193 4.533 4.340 -0.000 0.000 0.227 59 L C 1.080 177.806 176.870 -0.241 0.000 1.127 59 L CA -0.019 54.635 54.840 -0.309 0.000 0.884 59 L CB -0.704 41.078 42.059 -0.462 0.000 1.065 59 L HN 0.767 nan 8.230 nan 0.000 0.457 60 H N -0.253 118.594 119.070 -0.372 0.000 2.592 60 H HA -0.161 4.395 4.556 -0.000 0.000 0.323 60 H C 0.392 175.597 175.328 -0.205 0.000 1.117 60 H CA 0.246 56.078 56.048 -0.359 0.000 1.120 60 H CB -1.592 27.769 29.762 -0.669 0.000 1.561 60 H HN 0.421 nan 8.280 nan 0.000 0.409 61 C N 0.477 119.709 119.300 -0.113 0.000 2.641 61 C HA -0.065 4.395 4.460 -0.000 0.000 0.412 61 C C 2.289 177.273 174.990 -0.011 0.000 1.312 61 C CA 0.192 59.172 59.018 -0.063 0.000 1.838 61 C CB 0.213 27.941 27.740 -0.020 0.000 2.682 61 C HN 0.716 nan 8.230 nan 0.000 0.627 62 E N 0.769 120.973 120.200 0.007 0.000 2.427 62 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 62 E C 0.550 177.168 176.600 0.031 0.000 1.028 62 E CA 0.594 57.013 56.400 0.031 0.000 0.864 62 E CB 0.088 29.816 29.700 0.046 0.000 0.813 62 E HN 0.691 nan 8.360 nan 0.000 0.514 63 N N 0.484 119.201 118.700 0.028 0.000 2.733 63 N HA 0.131 4.871 4.740 -0.000 0.000 0.271 63 N C -2.839 172.689 175.510 0.031 0.000 1.720 63 N CA -1.897 51.172 53.050 0.031 0.000 0.803 63 N CB 0.943 39.451 38.487 0.035 0.000 1.208 63 N HN -0.167 nan 8.380 nan 0.000 0.498 64 P HA 0.180 nan 4.420 nan 0.000 0.265 64 P C -2.031 175.282 177.300 0.021 0.000 1.222 64 P CA -0.923 62.188 63.100 0.018 0.000 0.767 64 P CB 1.107 32.802 31.700 -0.008 0.000 0.801 65 P HA -0.089 nan 4.420 nan 0.000 0.226 65 P C 1.169 178.476 177.300 0.012 0.000 1.153 65 P CA 0.731 63.842 63.100 0.019 0.000 0.777 65 P CB -0.372 31.337 31.700 0.014 0.000 0.794 66 C N -3.368 115.937 119.300 0.008 0.000 2.481 66 C HA 0.124 4.584 4.460 -0.000 0.000 0.275 66 C C 2.447 177.438 174.990 0.002 0.000 1.419 66 C CA -0.296 58.722 59.018 0.001 0.000 1.773 66 C CB -1.774 25.959 27.740 -0.010 0.000 1.862 66 C HN 0.037 nan 8.230 nan 0.000 0.530 67 V N 2.299 122.217 119.914 0.007 0.000 2.256 67 V HA -0.019 4.101 4.120 -0.000 0.000 0.240 67 V C 0.248 176.359 176.094 0.028 0.000 1.036 67 V CA 2.045 64.357 62.300 0.021 0.000 1.008 67 V CB -1.682 30.157 31.823 0.026 0.000 0.648 67 V HN 0.230 nan 8.190 nan 0.000 0.453 68 P HA -0.137 nan 4.420 nan 0.000 0.220 68 P C 1.731 179.042 177.300 0.020 0.000 1.144 68 P CA 1.266 64.380 63.100 0.023 0.000 0.800 68 P CB 0.023 31.735 31.700 0.020 0.000 0.772 69 V N -1.591 118.334 119.914 0.017 0.000 3.129 69 V HA -0.044 4.076 4.120 -0.000 0.000 0.259 69 V C 1.106 177.210 176.094 0.017 0.000 1.116 69 V CA 0.363 62.672 62.300 0.014 0.000 1.127 69 V CB -0.369 31.460 31.823 0.010 0.000 0.742 69 V HN 0.145 nan 8.190 nan 0.000 0.474 70 C N 3.204 122.517 119.300 0.022 0.000 2.629 70 C HA 0.255 4.715 4.460 -0.000 0.000 0.410 70 C C 0.184 175.189 174.990 0.026 0.000 1.339 70 C CA -0.949 58.084 59.018 0.026 0.000 1.810 70 C CB 0.518 28.280 27.740 0.037 0.000 2.549 70 C HN 0.463 nan 8.230 nan 0.000 0.589 71 P HA 0.021 nan 4.420 nan 0.000 0.222 71 P C 1.465 178.777 177.300 0.020 0.000 1.157 71 P CA 1.220 64.331 63.100 0.019 0.000 0.816 71 P CB 0.007 31.717 31.700 0.016 0.000 0.813 72 T N -1.445 113.123 114.554 0.024 0.000 2.896 72 T HA 0.206 4.556 4.350 -0.000 0.000 0.263 72 T C 1.390 176.105 174.700 0.025 0.000 1.050 72 T CA 1.716 63.830 62.100 0.022 0.000 1.140 72 T CB -0.703 68.181 68.868 0.025 0.000 0.877 72 T HN 0.329 nan 8.240 nan 0.000 0.457 73 G N 0.018 108.842 108.800 0.040 0.000 2.163 73 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.213 73 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.213 73 G C 0.966 175.919 174.900 0.089 0.000 0.991 73 G CA 0.344 45.475 45.100 0.052 0.000 0.653 73 G HN 0.664 nan 8.290 nan 0.000 0.518 74 A N -0.180 122.696 122.820 0.093 0.000 2.066 74 A HA 0.524 4.843 4.320 -0.000 0.000 0.218 74 A C 1.629 179.351 177.584 0.229 0.000 1.157 74 A CA 1.969 54.088 52.037 0.138 0.000 0.670 74 A CB -0.036 19.012 19.000 0.081 0.000 0.804 74 A HN 1.391 nan 8.150 nan 0.000 0.453 75 S N 0.143 115.935 115.700 0.154 0.000 2.404 75 S HA 0.557 5.027 4.470 -0.000 0.000 0.309 75 S C -0.689 174.003 174.600 0.154 0.000 1.076 75 S CA -0.678 57.572 58.200 0.084 0.000 1.095 75 S CB -0.312 62.908 63.200 0.035 0.000 0.972 75 S HN 0.445 nan 8.310 nan 0.000 0.484 76 Y N 1.786 122.094 120.300 0.014 0.000 2.576 76 Y HA 0.654 5.204 4.550 -0.000 0.000 0.346 76 Y C -0.607 175.312 175.900 0.031 0.000 1.018 76 Y CA -1.280 56.833 58.100 0.020 0.000 1.050 76 Y CB 1.049 39.521 38.460 0.020 0.000 1.280 76 Y HN 0.439 nan 8.280 nan 0.000 0.474 77 Q N 1.870 121.759 119.800 0.149 0.000 2.322 77 Q HA 0.443 4.783 4.340 -0.000 0.000 0.265 77 Q C -0.959 175.146 176.000 0.175 0.000 0.985 77 Q CA -0.671 55.177 55.803 0.074 0.000 0.849 77 Q CB 1.885 30.660 28.738 0.061 0.000 1.274 77 Q HN 0.963 nan 8.270 nan 0.000 0.449 78 T N 2.464 117.110 114.554 0.155 0.000 2.788 78 T HA 0.061 4.411 4.350 -0.000 0.000 0.287 78 T C 0.905 175.691 174.700 0.143 0.000 1.007 78 T CA -0.406 61.816 62.100 0.203 0.000 1.005 78 T CB 0.863 69.853 68.868 0.203 0.000 1.012 78 T HN 0.504 nan 8.240 nan 0.000 0.530 79 K N 0.971 121.447 120.400 0.127 0.000 2.360 79 K HA -0.032 4.288 4.320 -0.000 0.000 0.201 79 K C 1.075 177.708 176.600 0.056 0.000 1.046 79 K CA 1.267 57.602 56.287 0.080 0.000 0.945 79 K CB 0.018 32.555 32.500 0.062 0.000 0.750 79 K HN 0.492 nan 8.250 nan 0.000 0.464 80 D N -1.690 118.760 120.400 0.084 0.000 2.398 80 D HA 0.149 4.789 4.640 -0.000 0.000 0.210 80 D C 0.272 176.625 176.300 0.088 0.000 1.094 80 D CA 0.598 54.606 54.000 0.013 0.000 0.839 80 D CB 0.782 41.554 40.800 -0.046 0.000 0.963 80 D HN 0.256 nan 8.370 nan 0.000 0.506 81 G N 1.664 110.546 108.800 0.137 0.000 2.167 81 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.194 81 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.194 81 G C -0.080 174.925 174.900 0.176 0.000 1.027 81 G CA -0.434 44.753 45.100 0.146 0.000 0.717 81 G HN 0.236 nan 8.290 nan 0.000 0.501 82 L N 0.023 121.347 121.223 0.167 0.000 2.317 82 L HA 0.728 5.068 4.340 -0.000 0.000 0.281 82 L C 0.391 177.317 176.870 0.092 0.000 1.024 82 L CA -1.408 53.503 54.840 0.119 0.000 0.810 82 L CB 2.023 44.131 42.059 0.083 0.000 1.240 82 L HN -0.075 nan 8.230 nan 0.000 0.427 83 V N 4.566 124.579 119.914 0.164 0.000 2.394 83 V HA 0.500 4.620 4.120 -0.000 0.000 0.282 83 V C 0.148 176.133 176.094 -0.181 0.000 1.031 83 V CA -0.270 61.967 62.300 -0.105 0.000 0.881 83 V CB 1.575 33.298 31.823 -0.166 0.000 0.982 83 V HN 0.529 nan 8.190 nan 0.000 0.451 84 L N 4.610 125.574 121.223 -0.431 0.000 2.303 84 L HA 0.781 5.121 4.340 -0.000 0.000 0.256 84 L C -0.987 175.619 176.870 -0.439 0.000 1.034 84 L CA -1.072 53.509 54.840 -0.432 0.000 0.832 84 L CB 2.512 44.259 42.059 -0.519 0.000 1.403 84 L HN 0.298 nan 8.230 nan 0.000 0.419 85 V N -0.262 119.555 119.914 -0.162 0.000 2.540 85 V HA 0.316 4.436 4.120 -0.000 0.000 0.302 85 V C -1.105 175.061 176.094 0.121 0.000 1.035 85 V CA -0.530 61.769 62.300 -0.002 0.000 0.873 85 V CB 1.916 33.754 31.823 0.025 0.000 0.992 85 V HN 0.663 nan 8.190 nan 0.000 0.428 86 D N 6.537 127.075 120.400 0.230 0.000 2.396 86 D HA 0.363 5.003 4.640 -0.000 0.000 0.225 86 D C -1.500 174.794 176.300 -0.010 0.000 1.121 86 D CA -2.230 51.853 54.000 0.139 0.000 0.853 86 D CB 2.159 43.037 40.800 0.130 0.000 1.043 86 D HN 0.254 nan 8.370 nan 0.000 0.500 87 P HA -0.042 nan 4.420 nan 0.000 0.234 87 P C 0.872 178.047 177.300 -0.209 0.000 1.167 87 P CA 0.503 63.408 63.100 -0.325 0.000 0.763 87 P CB 0.470 31.571 31.700 -0.999 0.000 0.835 88 K N 0.442 120.761 120.400 -0.135 0.000 2.155 88 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 88 K C 1.824 178.397 176.600 -0.046 0.000 1.052 88 K CA 1.200 57.434 56.287 -0.088 0.000 0.948 88 K CB -0.044 32.411 32.500 -0.075 0.000 0.728 88 K HN 0.085 nan 8.250 nan 0.000 0.448 89 K N -0.798 119.585 120.400 -0.028 0.000 2.353 89 K HA 0.124 4.444 4.320 -0.000 0.000 0.195 89 K C -0.063 176.545 176.600 0.013 0.000 1.031 89 K CA -0.183 56.100 56.287 -0.005 0.000 1.079 89 K CB 0.559 33.058 32.500 -0.000 0.000 0.857 89 K HN 0.061 nan 8.250 nan 0.000 0.535 90 C N 2.419 121.730 119.300 0.019 0.000 2.627 90 C HA 0.175 4.635 4.460 -0.000 0.000 0.404 90 C C 1.521 176.544 174.990 0.056 0.000 1.340 90 C CA -0.759 58.289 59.018 0.050 0.000 1.758 90 C CB -1.035 26.758 27.740 0.088 0.000 2.501 90 C HN 0.564 nan 8.230 nan 0.000 0.588 91 I N 4.329 124.928 120.570 0.048 0.000 3.904 91 I HA 0.390 4.560 4.170 -0.000 0.000 0.333 91 I C 1.247 177.391 176.117 0.046 0.000 1.361 91 I CA 0.456 61.781 61.300 0.042 0.000 1.116 91 I CB -0.538 37.479 38.000 0.028 0.000 1.028 91 I HN 0.833 nan 8.210 nan 0.000 0.398 92 A N 1.455 124.310 122.820 0.059 0.000 2.511 92 A HA -0.276 4.044 4.320 -0.000 0.000 0.297 92 A C 1.505 179.109 177.584 0.032 0.000 1.476 92 A CA 1.101 53.168 52.037 0.051 0.000 0.757 92 A CB -2.374 16.660 19.000 0.056 0.000 1.072 92 A HN 1.030 nan 8.150 nan 0.000 0.413 93 C N -2.612 116.704 119.300 0.028 0.000 2.563 93 C HA 0.538 4.997 4.460 -0.000 0.000 0.268 93 C C 2.325 177.324 174.990 0.015 0.000 1.365 93 C CA 0.447 59.477 59.018 0.020 0.000 1.754 93 C CB -0.726 27.026 27.740 0.018 0.000 1.932 93 C HN 2.610 nan 8.230 nan 0.000 0.536 94 G N 0.687 109.496 108.800 0.015 0.000 2.184 94 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.264 94 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.264 94 G C 1.237 176.142 174.900 0.008 0.000 0.975 94 G CA 0.765 45.871 45.100 0.011 0.000 0.642 94 G HN 1.328 nan 8.290 nan 0.000 0.536 95 A N -0.043 122.782 122.820 0.009 0.000 1.940 95 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 95 A C 2.864 180.451 177.584 0.005 0.000 1.176 95 A CA 2.675 54.716 52.037 0.007 0.000 0.631 95 A CB -1.178 17.827 19.000 0.009 0.000 0.814 95 A HN 1.765 nan 8.150 nan 0.000 0.446 96 C N -1.244 118.059 119.300 0.005 0.000 2.457 96 C HA 0.110 4.570 4.460 -0.000 0.000 0.278 96 C C 2.370 177.361 174.990 0.002 0.000 1.309 96 C CA 0.610 59.629 59.018 0.002 0.000 1.735 96 C CB -1.562 26.177 27.740 -0.003 0.000 1.992 96 C HN 0.507 nan 8.230 nan 0.000 0.493 97 I N 2.306 122.878 120.570 0.003 0.000 2.252 97 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 97 I C 3.085 179.204 176.117 0.003 0.000 1.102 97 I CA 1.596 62.901 61.300 0.009 0.000 1.385 97 I CB -0.493 37.513 38.000 0.011 0.000 1.064 97 I HN 0.367 nan 8.210 nan 0.000 0.414 98 A N 0.522 123.341 122.820 -0.001 0.000 1.933 98 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 98 A C 2.395 179.970 177.584 -0.014 0.000 1.175 98 A CA 1.907 53.940 52.037 -0.007 0.000 0.628 98 A CB -0.709 18.288 19.000 -0.005 0.000 0.814 98 A HN 0.440 nan 8.150 nan 0.000 0.444 99 A N -1.835 120.980 122.820 -0.010 0.000 2.178 99 A HA 0.179 4.499 4.320 -0.000 0.000 0.211 99 A C 1.219 178.791 177.584 -0.019 0.000 1.157 99 A CA 0.591 52.619 52.037 -0.014 0.000 0.780 99 A CB -0.919 18.078 19.000 -0.004 0.000 0.828 99 A HN 0.638 nan 8.150 nan 0.000 0.476 100 C N 1.327 120.623 119.300 -0.007 0.000 2.576 100 C HA 0.482 4.942 4.460 -0.000 0.000 0.401 100 C C -1.368 173.583 174.990 -0.065 0.000 1.314 100 C CA -1.305 57.721 59.018 0.014 0.000 1.855 100 C CB 0.231 28.008 27.740 0.062 0.000 2.537 100 C HN 0.385 nan 8.230 nan 0.000 0.578 101 P HA 0.130 nan 4.420 nan 0.000 0.249 101 P C -0.234 176.678 177.300 -0.646 0.000 1.229 101 P CA 0.928 63.706 63.100 -0.537 0.000 0.788 101 P CB -0.062 31.123 31.700 -0.859 0.000 1.072 102 Y N -1.426 118.924 120.300 0.084 0.000 2.500 102 Y HA 0.174 4.724 4.550 -0.000 0.000 0.246 102 Y C 0.397 176.450 175.900 0.254 0.000 1.146 102 Y CA -0.499 57.692 58.100 0.153 0.000 1.230 102 Y CB -0.042 38.495 38.460 0.129 0.000 1.214 102 Y HN -0.178 nan 8.280 nan 0.000 0.526 103 D N 0.129 120.686 120.400 0.261 0.000 2.870 103 D HA -0.213 4.427 4.640 -0.000 0.000 0.228 103 D C 1.140 177.631 176.300 0.319 0.000 1.147 103 D CA 0.868 54.975 54.000 0.179 0.000 0.757 103 D CB -1.065 39.754 40.800 0.032 0.000 1.091 103 D HN 0.502 nan 8.370 nan 0.000 0.429 104 A N -0.361 122.710 122.820 0.419 0.000 2.169 104 A HA 0.014 4.334 4.320 -0.000 0.000 0.212 104 A C 1.148 178.925 177.584 0.322 0.000 1.153 104 A CA 0.494 52.825 52.037 0.491 0.000 0.756 104 A CB 0.424 19.593 19.000 0.282 0.000 0.813 104 A HN 0.162 nan 8.150 nan 0.000 0.471 105 R N -0.396 120.218 120.500 0.191 0.000 2.474 105 R HA 0.560 4.900 4.340 -0.000 0.000 0.295 105 R C -1.264 175.100 176.300 0.105 0.000 0.980 105 R CA -0.425 55.712 56.100 0.061 0.000 0.934 105 R CB 1.036 31.338 30.300 0.003 0.000 1.101 105 R HN 0.507 nan 8.270 nan 0.000 0.469 106 Y N -0.813 119.508 120.300 0.035 0.000 2.615 106 Y HA 0.495 5.044 4.550 -0.000 0.000 0.341 106 Y C -1.134 174.758 175.900 -0.014 0.000 1.089 106 Y CA -1.674 56.424 58.100 -0.003 0.000 1.049 106 Y CB 0.823 39.267 38.460 -0.027 0.000 1.296 106 Y HN 0.356 nan 8.280 nan 0.000 0.470 107 L N 3.809 125.110 121.223 0.130 0.000 2.315 107 L HA 0.284 4.624 4.340 -0.000 0.000 0.283 107 L C -0.047 176.892 176.870 0.116 0.000 1.089 107 L CA 0.010 54.880 54.840 0.050 0.000 0.833 107 L CB -0.257 41.823 42.059 0.035 0.000 1.170 107 L HN 0.835 nan 8.230 nan 0.000 0.442 108 H N 7.400 126.392 119.070 -0.130 0.000 2.732 108 H HA 0.221 4.777 4.556 -0.000 0.000 0.351 108 H C -1.880 173.329 175.328 -0.198 0.000 1.090 108 H CA -1.712 54.231 56.048 -0.175 0.000 1.431 108 H CB 1.530 30.911 29.762 -0.635 0.000 1.447 108 H HN 0.520 nan 8.280 nan 0.000 0.582 109 P HA -0.056 nan 4.420 nan 0.000 0.231 109 P C 0.404 177.773 177.300 0.116 0.000 1.158 109 P CA 0.847 63.951 63.100 0.007 0.000 0.763 109 P CB 0.049 31.703 31.700 -0.077 0.000 0.805 110 A N -0.364 122.608 122.820 0.255 0.000 2.415 110 A HA 0.511 4.831 4.320 -0.000 0.000 0.248 110 A C 1.443 179.063 177.584 0.062 0.000 1.299 110 A CA 0.311 52.405 52.037 0.094 0.000 0.899 110 A CB -1.026 17.991 19.000 0.028 0.000 0.997 110 A HN 0.215 nan 8.150 nan 0.000 0.506 111 G N -0.941 107.862 108.800 0.005 0.000 2.160 111 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 111 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 111 G C -0.178 174.804 174.900 0.137 0.000 1.022 111 G CA 0.646 45.783 45.100 0.061 0.000 0.741 111 G HN 1.713 nan 8.290 nan 0.000 0.508 112 Y N -3.406 116.920 120.300 0.043 0.000 2.609 112 Y HA 0.725 5.275 4.550 -0.000 0.000 0.336 112 Y C -0.202 175.707 175.900 0.016 0.000 1.129 112 Y CA -1.866 56.240 58.100 0.011 0.000 1.040 112 Y CB 0.910 39.357 38.460 -0.023 0.000 1.310 112 Y HN 0.283 nan 8.280 nan 0.000 0.460 113 V N 2.315 122.297 119.914 0.114 0.000 2.583 113 V HA 0.512 4.632 4.120 -0.000 0.000 0.287 113 V C 0.047 176.099 176.094 -0.069 0.000 1.051 113 V CA 0.200 62.479 62.300 -0.035 0.000 1.010 113 V CB 1.030 32.842 31.823 -0.019 0.000 0.988 113 V HN 0.876 nan 8.190 nan 0.000 0.478 114 S N 3.549 119.004 115.700 -0.408 0.000 2.697 114 S HA 0.907 5.377 4.470 -0.000 0.000 0.289 114 S C -0.910 173.228 174.600 -0.770 0.000 1.149 114 S CA -0.754 57.160 58.200 -0.476 0.000 0.850 114 S CB 1.792 64.790 63.200 -0.337 0.000 1.151 114 S HN 0.956 nan 8.310 nan 0.000 0.491 115 K N -0.723 119.478 120.400 -0.332 0.000 2.999 115 K HA 0.286 4.606 4.320 -0.000 0.000 0.295 115 K C -0.837 175.813 176.600 0.083 0.000 1.082 115 K CA -0.867 55.376 56.287 -0.073 0.000 0.816 115 K CB 0.006 32.449 32.500 -0.095 0.000 1.492 115 K HN 0.731 nan 8.250 nan 0.000 0.362 116 C N 0.836 120.222 119.300 0.142 0.000 2.641 116 C HA 0.185 4.645 4.460 -0.000 0.000 0.412 116 C C 1.079 176.161 174.990 0.153 0.000 1.312 116 C CA 1.406 60.523 59.018 0.166 0.000 1.838 116 C CB -0.323 27.515 27.740 0.163 0.000 2.682 116 C HN 0.796 nan 8.230 nan 0.000 0.627 117 T N 4.176 118.867 114.554 0.230 0.000 3.111 117 T HA 0.221 4.571 4.350 -0.000 0.000 0.284 117 T C 0.355 175.187 174.700 0.220 0.000 0.983 117 T CA -0.186 62.044 62.100 0.218 0.000 0.900 117 T CB -0.441 68.531 68.868 0.174 0.000 1.132 117 T HN 0.758 nan 8.240 nan 0.000 0.531 118 F N 0.515 120.474 119.950 0.016 0.000 3.093 118 F HA -0.270 4.257 4.527 -0.000 0.000 0.283 118 F C 1.064 176.668 175.800 -0.327 0.000 0.848 118 F CA 0.327 58.170 58.000 -0.263 0.000 1.059 118 F CB -2.415 36.286 39.000 -0.499 0.000 1.191 118 F HN 0.330 nan 8.300 nan 0.000 0.514 119 C N -0.605 118.679 119.300 -0.026 0.000 4.056 119 C HA -0.093 4.367 4.460 -0.000 0.000 0.302 119 C C 2.215 177.027 174.990 -0.295 0.000 1.356 119 C CA 0.786 59.671 59.018 -0.222 0.000 2.074 119 C CB -2.283 25.217 27.740 -0.400 0.000 1.328 119 C HN 0.933 nan 8.230 nan 0.000 0.684 120 A N 1.191 123.970 122.820 -0.068 0.000 1.903 120 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 120 A C 2.013 179.564 177.584 -0.054 0.000 1.191 120 A CA 2.238 54.253 52.037 -0.037 0.000 0.638 120 A CB -0.726 18.314 19.000 0.066 0.000 0.823 120 A HN 1.081 nan 8.150 nan 0.000 0.451 121 H N -1.078 117.987 119.070 -0.008 0.000 2.457 121 H HA -0.075 4.481 4.556 -0.000 0.000 0.297 121 H C 1.939 177.253 175.328 -0.024 0.000 1.092 121 H CA 1.625 57.669 56.048 -0.006 0.000 1.309 121 H CB -0.315 29.448 29.762 0.002 0.000 1.382 121 H HN 0.542 nan 8.280 nan 0.000 0.535 122 R N 0.064 120.244 120.500 -0.532 0.000 2.156 122 R HA 0.214 4.554 4.340 -0.000 0.000 0.207 122 R C 2.827 178.996 176.300 -0.217 0.000 1.040 122 R CA 0.317 56.206 56.100 -0.352 0.000 1.013 122 R CB 0.305 30.323 30.300 -0.470 0.000 0.931 122 R HN 0.232 nan 8.270 nan 0.000 0.465 123 L N 1.414 122.493 121.223 -0.239 0.000 2.083 123 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 123 L C 2.536 179.375 176.870 -0.053 0.000 1.083 123 L CA 1.544 56.284 54.840 -0.168 0.000 0.752 123 L CB -0.522 41.394 42.059 -0.239 0.000 0.899 123 L HN 0.346 nan 8.230 nan 0.000 0.433 124 E N 0.142 120.324 120.200 -0.029 0.000 2.107 124 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 124 E C 1.304 177.912 176.600 0.014 0.000 0.982 124 E CA 0.682 57.093 56.400 0.018 0.000 0.809 124 E CB -0.100 29.622 29.700 0.037 0.000 0.756 124 E HN 0.298 nan 8.360 nan 0.000 0.459 125 K N 0.536 120.935 120.400 -0.003 0.000 2.505 125 K HA 0.076 4.396 4.320 -0.000 0.000 0.192 125 K C 0.931 177.528 176.600 -0.004 0.000 1.025 125 K CA 0.694 56.983 56.287 0.003 0.000 1.086 125 K CB 0.331 32.836 32.500 0.007 0.000 0.840 125 K HN 0.416 nan 8.250 nan 0.000 0.514 126 G N 1.864 110.660 108.800 -0.007 0.000 2.160 126 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.244 126 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.244 126 G C -0.208 174.681 174.900 -0.018 0.000 1.022 126 G CA 0.227 45.328 45.100 0.001 0.000 0.741 126 G HN 0.338 nan 8.290 nan 0.000 0.508 127 K N -0.779 119.586 120.400 -0.058 0.000 2.258 127 K HA 0.747 5.067 4.320 -0.000 0.000 0.236 127 K C 0.637 177.150 176.600 -0.146 0.000 1.008 127 K CA -0.533 55.704 56.287 -0.084 0.000 0.869 127 K CB 2.478 34.924 32.500 -0.090 0.000 1.171 127 K HN 0.526 nan 8.250 nan 0.000 0.447 128 V N -0.960 118.862 119.914 -0.154 0.000 2.743 128 V HA 0.416 4.536 4.120 -0.000 0.000 0.301 128 V C -2.498 173.392 176.094 -0.339 0.000 1.057 128 V CA -2.393 59.758 62.300 -0.248 0.000 1.006 128 V CB 0.732 32.472 31.823 -0.139 0.000 1.024 128 V HN 0.548 nan 8.190 nan 0.000 0.473 129 P HA 0.105 nan 4.420 nan 0.000 0.269 129 P C 0.735 177.880 177.300 -0.258 0.000 1.205 129 P CA 0.820 63.649 63.100 -0.453 0.000 0.780 129 P CB 0.529 31.859 31.700 -0.617 0.000 0.858 130 A N 1.827 124.546 122.820 -0.168 0.000 1.930 130 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 130 A C 2.145 179.680 177.584 -0.082 0.000 1.175 130 A CA 1.926 53.910 52.037 -0.089 0.000 0.627 130 A CB -1.778 17.208 19.000 -0.023 0.000 0.815 130 A HN 0.772 nan 8.150 nan 0.000 0.443 131 C N -2.223 117.025 119.300 -0.087 0.000 2.457 131 C HA 0.073 4.533 4.460 -0.000 0.000 0.278 131 C C 2.321 177.253 174.990 -0.097 0.000 1.309 131 C CA 0.723 59.699 59.018 -0.071 0.000 1.735 131 C CB -1.466 26.244 27.740 -0.049 0.000 1.992 131 C HN 0.275 nan 8.230 nan 0.000 0.493 132 V N 1.124 120.958 119.914 -0.133 0.000 2.453 132 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 132 V C 2.904 178.922 176.094 -0.126 0.000 1.048 132 V CA 2.181 64.404 62.300 -0.127 0.000 1.049 132 V CB -0.775 30.952 31.823 -0.161 0.000 0.672 132 V HN 0.591 nan 8.190 nan 0.000 0.457 133 E N -0.277 119.849 120.200 -0.124 0.000 2.047 133 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 133 E C 2.340 178.868 176.600 -0.119 0.000 0.987 133 E CA 1.713 58.048 56.400 -0.107 0.000 0.799 133 E CB -0.120 29.527 29.700 -0.089 0.000 0.752 133 E HN 0.514 nan 8.360 nan 0.000 0.449 134 T N -0.224 114.265 114.554 -0.108 0.000 2.995 134 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 134 T C 0.843 175.450 174.700 -0.155 0.000 1.091 134 T CA 0.057 62.093 62.100 -0.107 0.000 1.128 134 T CB -0.442 68.384 68.868 -0.070 0.000 0.891 134 T HN 0.165 nan 8.240 nan 0.000 0.492 135 C N 3.553 122.741 119.300 -0.186 0.000 2.551 135 C HA 0.117 4.577 4.460 -0.000 0.000 0.400 135 C C -0.660 174.110 174.990 -0.367 0.000 1.460 135 C CA -1.501 57.383 59.018 -0.223 0.000 1.447 135 C CB 0.153 27.783 27.740 -0.184 0.000 2.401 135 C HN 0.461 nan 8.230 nan 0.000 0.623 136 P HA -0.085 nan 4.420 nan 0.000 0.217 136 P C 1.546 178.764 177.300 -0.136 0.000 1.150 136 P CA 1.923 64.909 63.100 -0.190 0.000 0.832 136 P CB -0.053 31.599 31.700 -0.080 0.000 0.787 137 T N -5.560 108.940 114.554 -0.089 0.000 3.148 137 T HA -0.057 4.293 4.350 -0.000 0.000 0.253 137 T C 0.337 175.130 174.700 0.156 0.000 1.134 137 T CA -0.152 61.980 62.100 0.052 0.000 1.051 137 T CB -1.288 67.588 68.868 0.013 0.000 0.959 137 T HN 0.061 nan 8.240 nan 0.000 0.525 138 Y N -0.756 119.539 120.300 -0.008 0.000 4.079 138 Y HA -0.323 4.226 4.550 -0.000 0.000 0.223 138 Y C 2.053 177.956 175.900 0.005 0.000 1.155 138 Y CA 0.193 58.291 58.100 -0.002 0.000 1.805 138 Y CB -2.716 35.742 38.460 -0.003 0.000 1.571 138 Y HN 0.720 nan 8.280 nan 0.000 0.654 139 C N -0.238 119.098 119.300 0.060 0.000 2.533 139 C HA 0.212 4.672 4.460 -0.000 0.000 0.272 139 C C 1.404 176.424 174.990 0.050 0.000 1.371 139 C CA 0.474 59.531 59.018 0.064 0.000 1.758 139 C CB -0.460 27.312 27.740 0.054 0.000 1.972 139 C HN 0.403 nan 8.230 nan 0.000 0.522 140 R N 2.008 122.520 120.500 0.019 0.000 2.407 140 R HA 0.623 4.963 4.340 -0.000 0.000 0.303 140 R C -0.706 175.614 176.300 0.033 0.000 0.981 140 R CA 0.172 56.286 56.100 0.023 0.000 0.905 140 R CB 0.827 31.129 30.300 0.003 0.000 1.099 140 R HN 0.482 nan 8.270 nan 0.000 0.459 141 T N -0.438 114.149 114.554 0.055 0.000 2.916 141 T HA 0.700 5.050 4.350 -0.000 0.000 0.292 141 T C -0.822 173.950 174.700 0.120 0.000 1.064 141 T CA -0.730 61.414 62.100 0.072 0.000 1.011 141 T CB 1.644 70.541 68.868 0.048 0.000 1.152 141 T HN 0.579 nan 8.240 nan 0.000 0.510 142 F N -0.632 119.270 119.950 -0.080 0.000 2.662 142 F HA 0.792 5.319 4.527 -0.000 0.000 0.312 142 F C 0.041 175.802 175.800 -0.065 0.000 1.113 142 F CA 0.622 58.546 58.000 -0.126 0.000 0.951 142 F CB 1.718 40.581 39.000 -0.228 0.000 1.344 142 F HN 1.248 nan 8.300 nan 0.000 0.462 143 G N 2.136 110.303 108.800 -1.054 0.000 2.350 143 G HA2 0.253 4.213 3.960 -0.000 0.000 0.282 143 G HA3 0.253 4.213 3.960 -0.000 0.000 0.282 143 G C -2.279 172.386 174.900 -0.393 0.000 1.314 143 G CA -0.672 44.136 45.100 -0.487 0.000 0.915 143 G HN 0.765 nan 8.290 nan 0.000 0.499 144 D N 0.248 120.527 120.400 -0.200 0.000 2.313 144 D HA 0.419 5.059 4.640 -0.000 0.000 0.239 144 D C 1.609 177.807 176.300 -0.171 0.000 1.142 144 D CA -0.697 53.163 54.000 -0.234 0.000 0.847 144 D CB 1.217 41.874 40.800 -0.238 0.000 1.082 144 D HN 0.181 nan 8.370 nan 0.000 0.480 145 L N 3.893 125.026 121.223 -0.150 0.000 2.081 145 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 145 L C 1.804 178.612 176.870 -0.103 0.000 1.080 145 L CA 1.842 56.615 54.840 -0.111 0.000 0.754 145 L CB -0.810 41.213 42.059 -0.060 0.000 0.893 145 L HN 0.625 nan 8.230 nan 0.000 0.433 146 E N -1.429 118.709 120.200 -0.103 0.000 2.358 146 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 146 E C 0.362 176.916 176.600 -0.077 0.000 1.010 146 E CA 0.183 56.532 56.400 -0.084 0.000 0.856 146 E CB 0.009 29.661 29.700 -0.080 0.000 0.795 146 E HN 0.335 nan 8.360 nan 0.000 0.504 147 D N 0.784 121.133 120.400 -0.085 0.000 2.359 147 D HA 0.067 4.707 4.640 -0.000 0.000 0.230 147 D C -2.080 174.182 176.300 -0.063 0.000 1.118 147 D CA -2.668 51.292 54.000 -0.067 0.000 0.844 147 D CB 1.407 42.169 40.800 -0.064 0.000 1.059 147 D HN -0.204 nan 8.370 nan 0.000 0.493 148 P HA 0.023 nan 4.420 nan 0.000 0.242 148 P C 0.450 177.725 177.300 -0.042 0.000 1.197 148 P CA 0.431 63.501 63.100 -0.050 0.000 0.765 148 P CB 0.460 32.134 31.700 -0.044 0.000 0.936 149 E N -1.271 118.907 120.200 -0.037 0.000 2.452 149 E HA 0.122 4.472 4.350 -0.000 0.000 0.197 149 E C 0.520 177.104 176.600 -0.026 0.000 1.022 149 E CA 0.172 56.556 56.400 -0.027 0.000 0.890 149 E CB -0.237 29.451 29.700 -0.020 0.000 0.918 149 E HN 0.083 nan 8.360 nan 0.000 0.496 150 S N 2.292 117.969 115.700 -0.039 0.000 2.558 150 S HA 0.004 4.474 4.470 -0.000 0.000 0.291 150 S C -1.574 173.003 174.600 -0.038 0.000 1.306 150 S CA -0.804 57.370 58.200 -0.045 0.000 1.056 150 S CB 0.921 64.073 63.200 -0.080 0.000 0.836 150 S HN -0.040 nan 8.310 nan 0.000 0.504 151 P HA -0.074 nan 4.420 nan 0.000 0.219 151 P C 1.417 178.702 177.300 -0.026 0.000 1.150 151 P CA 0.622 63.718 63.100 -0.006 0.000 0.814 151 P CB -0.053 31.663 31.700 0.026 0.000 0.787 152 V N -1.109 118.769 119.914 -0.061 0.000 2.295 152 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 152 V C 2.379 178.416 176.094 -0.094 0.000 1.049 152 V CA 1.943 64.199 62.300 -0.073 0.000 1.024 152 V CB -2.235 29.523 31.823 -0.109 0.000 0.648 152 V HN 0.036 nan 8.190 nan 0.000 0.447 153 A N 0.303 123.063 122.820 -0.101 0.000 1.908 153 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 153 A C 2.375 179.908 177.584 -0.084 0.000 1.181 153 A CA 2.218 54.192 52.037 -0.105 0.000 0.627 153 A CB -0.536 18.410 19.000 -0.091 0.000 0.818 153 A HN 0.574 nan 8.150 nan 0.000 0.445 154 K N -0.700 119.664 120.400 -0.059 0.000 2.155 154 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 154 K C 2.278 178.855 176.600 -0.039 0.000 1.052 154 K CA 0.913 57.175 56.287 -0.043 0.000 0.948 154 K CB -0.207 32.276 32.500 -0.028 0.000 0.728 154 K HN 0.454 nan 8.250 nan 0.000 0.448 155 A N 1.378 124.176 122.820 -0.037 0.000 1.898 155 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 155 A C 2.110 179.667 177.584 -0.045 0.000 1.183 155 A CA 0.828 52.850 52.037 -0.024 0.000 0.622 155 A CB -0.502 18.495 19.000 -0.006 0.000 0.824 155 A HN 0.110 nan 8.150 nan 0.000 0.444 156 L N -0.399 120.771 121.223 -0.088 0.000 2.012 156 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 156 L C 2.552 179.366 176.870 -0.094 0.000 1.073 156 L CA 1.458 56.217 54.840 -0.135 0.000 0.748 156 L CB -0.362 41.547 42.059 -0.249 0.000 0.891 156 L HN 0.218 nan 8.230 nan 0.000 0.431 157 K N -0.072 120.279 120.400 -0.081 0.000 2.103 157 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 157 K C 1.989 178.566 176.600 -0.039 0.000 1.048 157 K CA 1.576 57.827 56.287 -0.059 0.000 0.930 157 K CB -0.447 32.022 32.500 -0.051 0.000 0.716 157 K HN 0.334 nan 8.250 nan 0.000 0.444 158 A N 0.894 123.695 122.820 -0.030 0.000 2.123 158 A HA 0.232 4.552 4.320 -0.000 0.000 0.214 158 A C 1.071 178.650 177.584 -0.008 0.000 1.152 158 A CA 0.554 52.581 52.037 -0.016 0.000 0.728 158 A CB -0.200 18.794 19.000 -0.010 0.000 0.814 158 A HN 0.232 nan 8.150 nan 0.000 0.464 159 A N -0.075 122.739 122.820 -0.010 0.000 2.483 159 A HA 0.327 4.647 4.320 -0.000 0.000 0.238 159 A C 0.954 178.541 177.584 0.006 0.000 1.070 159 A CA 0.385 52.425 52.037 0.005 0.000 0.770 159 A CB 0.206 19.210 19.000 0.007 0.000 1.008 159 A HN 0.290 nan 8.150 nan 0.000 0.497 160 E N 0.297 120.507 120.200 0.016 0.000 2.170 160 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 160 E C 0.678 177.290 176.600 0.020 0.000 0.981 160 E CA 1.253 57.662 56.400 0.015 0.000 0.830 160 E CB 0.082 29.794 29.700 0.019 0.000 0.775 160 E HN 0.740 nan 8.360 nan 0.000 0.470 161 R N -2.083 118.436 120.500 0.031 0.000 2.680 161 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 161 R C -1.568 174.768 176.300 0.061 0.000 1.026 161 R CA -0.889 55.236 56.100 0.041 0.000 0.889 161 R CB 1.453 31.780 30.300 0.044 0.000 1.241 161 R HN -0.165 nan 8.270 nan 0.000 0.463 162 V N 1.639 121.596 119.914 0.072 0.000 2.638 162 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 162 V C -1.076 175.111 176.094 0.156 0.000 1.052 162 V CA -0.610 61.758 62.300 0.114 0.000 0.885 162 V CB 1.900 33.763 31.823 0.065 0.000 0.999 162 V HN 0.886 nan 8.190 nan 0.000 0.424 163 D N 2.096 122.627 120.400 0.219 0.000 2.559 163 D HA 0.827 5.467 4.640 -0.000 0.000 0.250 163 D C -1.247 175.217 176.300 0.272 0.000 1.135 163 D CA -0.402 53.727 54.000 0.215 0.000 0.955 163 D CB 2.639 43.543 40.800 0.173 0.000 1.442 163 D HN 0.398 nan 8.370 nan 0.000 0.471 164 V N 0.665 120.709 119.914 0.217 0.000 3.120 164 V HA 0.349 4.469 4.120 -0.000 0.000 0.303 164 V C -1.207 174.992 176.094 0.176 0.000 1.238 164 V CA -0.769 61.630 62.300 0.167 0.000 1.008 164 V CB 2.190 34.053 31.823 0.068 0.000 1.064 164 V HN 0.413 nan 8.190 nan 0.000 0.434 165 L N 5.114 126.445 121.223 0.181 0.000 2.380 165 L HA 0.516 4.856 4.340 -0.000 0.000 0.273 165 L C 0.817 177.882 176.870 0.324 0.000 1.138 165 L CA -0.380 54.602 54.840 0.238 0.000 0.832 165 L CB 0.464 42.691 42.059 0.280 0.000 1.124 165 L HN 0.677 nan 8.230 nan 0.000 0.454 166 R N 1.738 122.390 120.500 0.255 0.000 3.158 166 R HA -0.168 4.172 4.340 -0.000 0.000 0.244 166 R C -1.822 174.578 176.300 0.167 0.000 0.900 166 R CA 0.226 56.434 56.100 0.179 0.000 0.618 166 R CB -1.229 29.141 30.300 0.116 0.000 1.061 166 R HN 0.581 nan 8.270 nan 0.000 0.471 167 P HA -0.209 nan 4.420 nan 0.000 0.218 167 P C 1.250 178.599 177.300 0.082 0.000 1.149 167 P CA 1.368 64.533 63.100 0.107 0.000 0.817 167 P CB 0.004 31.760 31.700 0.093 0.000 0.785 168 E N -0.110 120.129 120.200 0.066 0.000 2.396 168 E HA -0.154 4.196 4.350 -0.000 0.000 0.200 168 E C 0.726 177.349 176.600 0.039 0.000 1.023 168 E CA 0.820 57.247 56.400 0.045 0.000 0.857 168 E CB -0.557 29.163 29.700 0.033 0.000 0.775 168 E HN 0.343 nan 8.360 nan 0.000 0.525 169 Q N -0.091 119.738 119.800 0.048 0.000 2.316 169 Q HA 0.276 4.616 4.340 -0.000 0.000 0.215 169 Q C 1.363 177.392 176.000 0.049 0.000 1.020 169 Q CA 0.501 56.324 55.803 0.034 0.000 0.970 169 Q CB 0.719 29.465 28.738 0.014 0.000 1.187 169 Q HN 0.285 nan 8.270 nan 0.000 0.546 170 G N -0.260 108.563 108.800 0.039 0.000 2.625 170 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.214 170 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.214 170 G C 1.286 176.219 174.900 0.056 0.000 1.132 170 G CA 1.272 46.398 45.100 0.043 0.000 0.782 170 G HN 0.715 nan 8.290 nan 0.000 0.538 171 T N -1.030 113.572 114.554 0.080 0.000 2.915 171 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 171 T C 1.325 176.055 174.700 0.051 0.000 1.071 171 T CA 0.633 62.782 62.100 0.081 0.000 1.132 171 T CB -0.206 68.749 68.868 0.146 0.000 0.878 171 T HN 0.364 nan 8.240 nan 0.000 0.479 172 R N 0.362 120.889 120.500 0.046 0.000 3.144 172 R HA -0.080 4.260 4.340 -0.000 0.000 0.255 172 R C -2.692 173.581 176.300 -0.046 0.000 0.949 172 R CA 0.282 56.398 56.100 0.026 0.000 0.649 172 R CB -2.404 27.924 30.300 0.046 0.000 1.229 172 R HN 0.422 nan 8.270 nan 0.000 0.440 173 P HA -0.045 nan 4.420 nan 0.000 0.262 173 P C 0.297 177.302 177.300 -0.492 0.000 1.182 173 P CA 0.435 63.360 63.100 -0.291 0.000 0.761 173 P CB 0.480 31.971 31.700 -0.349 0.000 0.795 174 K N 2.382 122.538 120.400 -0.408 0.000 2.675 174 K HA 0.198 4.518 4.320 -0.000 0.000 0.213 174 K C -0.403 175.942 176.600 -0.426 0.000 1.074 174 K CA -0.311 55.732 56.287 -0.407 0.000 1.172 174 K CB 0.185 32.697 32.500 0.019 0.000 0.927 174 K HN 0.270 nan 8.250 nan 0.000 0.471 175 L N 0.559 121.360 121.223 -0.704 0.000 2.404 175 L HA 0.500 4.840 4.340 -0.000 0.000 0.272 175 L C -1.605 174.800 176.870 -0.775 0.000 0.980 175 L CA -0.767 53.791 54.840 -0.469 0.000 0.836 175 L CB 0.430 42.295 42.059 -0.323 0.000 1.238 175 L HN -0.045 nan 8.230 nan 0.000 0.408 176 F N 5.000 124.804 119.950 -0.243 0.000 2.427 176 F HA 0.473 5.000 4.527 -0.000 0.000 0.346 176 F C -0.438 175.210 175.800 -0.254 0.000 1.120 176 F CA -0.420 57.462 58.000 -0.197 0.000 1.033 176 F CB 1.317 40.272 39.000 -0.075 0.000 1.126 176 F HN 0.339 nan 8.300 nan 0.000 0.462 177 Y N 4.139 124.536 120.300 0.162 0.000 2.350 177 Y HA 0.337 4.887 4.550 -0.000 0.000 0.340 177 Y C 0.728 176.695 175.900 0.112 0.000 1.006 177 Y CA -0.573 57.589 58.100 0.104 0.000 1.166 177 Y CB 0.672 39.168 38.460 0.060 0.000 1.168 177 Y HN 0.509 nan 8.280 nan 0.000 0.502 178 L N 1.746 123.108 121.223 0.232 0.000 2.539 178 L HA 0.070 4.410 4.340 -0.000 0.000 0.160 178 L C 0.419 177.372 176.870 0.139 0.000 1.447 178 L CA -0.416 54.517 54.840 0.155 0.000 3.093 178 L CB -0.253 41.866 42.059 0.101 0.000 2.998 178 L HN 0.558 nan 8.230 nan 0.000 1.023 179 N N 1.370 120.131 118.700 0.101 0.000 2.657 179 N HA 0.188 4.928 4.740 -0.000 0.000 0.308 179 N C -0.304 175.251 175.510 0.076 0.000 1.212 179 N CA -0.225 52.873 53.050 0.079 0.000 1.157 179 N CB -0.250 38.273 38.487 0.061 0.000 1.462 179 N HN 0.434 nan 8.380 nan 0.000 0.509 180 A N 2.392 125.256 122.820 0.074 0.000 2.580 180 A HA -0.012 4.308 4.320 -0.000 0.000 0.244 180 A C -0.371 177.231 177.584 0.030 0.000 1.045 180 A CA -0.861 51.202 52.037 0.044 0.000 0.761 180 A CB 0.300 19.317 19.000 0.030 0.000 0.962 180 A HN 0.415 nan 8.150 nan 0.000 0.512 181 P HA -0.058 nan 4.420 nan 0.000 0.219 181 P C 0.736 178.035 177.300 -0.002 0.000 1.150 181 P CA 1.088 64.198 63.100 0.017 0.000 0.814 181 P CB 0.103 31.815 31.700 0.021 0.000 0.787 182 S N -0.448 115.243 115.700 -0.016 0.000 2.537 182 S HA 0.188 4.658 4.470 -0.000 0.000 0.275 182 S C 1.197 175.792 174.600 -0.009 0.000 1.272 182 S CA -0.618 57.571 58.200 -0.019 0.000 1.050 182 S CB 0.736 63.916 63.200 -0.033 0.000 0.961 182 S HN -0.102 nan 8.310 nan 0.000 0.496 183 K N 2.770 123.166 120.400 -0.007 0.000 2.281 183 K HA -0.072 4.248 4.320 -0.000 0.000 0.203 183 K C 1.257 177.857 176.600 0.000 0.000 1.046 183 K CA 1.242 57.528 56.287 -0.002 0.000 0.938 183 K CB -0.036 32.461 32.500 -0.004 0.000 0.737 183 K HN 0.581 nan 8.250 nan 0.000 0.458 184 K N 0.001 120.398 120.400 -0.004 0.000 2.444 184 K HA 0.067 4.387 4.320 -0.000 0.000 0.193 184 K C 0.585 177.186 176.600 0.001 0.000 1.024 184 K CA 0.230 56.516 56.287 -0.002 0.000 1.077 184 K CB 0.754 33.250 32.500 -0.006 0.000 0.833 184 K HN 0.285 nan 8.250 nan 0.000 0.517 185 G N 1.324 110.125 108.800 0.001 0.000 2.582 185 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.222 185 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.222 185 G C -0.718 174.172 174.900 -0.016 0.000 1.311 185 G CA -1.048 44.054 45.100 0.005 0.000 0.915 185 G HN 0.078 nan 8.290 nan 0.000 0.528 186 L N 0.893 122.103 121.223 -0.021 0.000 2.499 186 L HA 0.265 4.605 4.340 -0.000 0.000 0.273 186 L C 1.576 178.416 176.870 -0.050 0.000 1.195 186 L CA 0.013 54.815 54.840 -0.063 0.000 0.882 186 L CB 0.173 42.183 42.059 -0.081 0.000 1.133 186 L HN 0.671 nan 8.230 nan 0.000 0.483 187 T N 4.623 119.134 114.554 -0.071 0.000 2.934 187 T HA 0.146 4.496 4.350 -0.000 0.000 0.306 187 T C 0.234 174.909 174.700 -0.042 0.000 1.042 187 T CA 0.193 62.256 62.100 -0.062 0.000 1.145 187 T CB 0.084 68.901 68.868 -0.086 0.000 0.982 187 T HN 0.500 nan 8.240 nan 0.000 0.544 188 R N 2.297 122.779 120.500 -0.030 0.000 2.795 188 R HA 0.272 4.612 4.340 -0.000 0.000 0.275 188 R C 1.029 177.317 176.300 -0.020 0.000 0.981 188 R CA -0.832 55.260 56.100 -0.013 0.000 0.917 188 R CB 1.434 31.733 30.300 -0.002 0.000 1.202 188 R HN 0.708 nan 8.270 nan 0.000 0.469 189 E N 0.944 121.138 120.200 -0.010 0.000 2.152 189 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 189 E C 1.049 177.645 176.600 -0.007 0.000 0.983 189 E CA 1.635 58.026 56.400 -0.014 0.000 0.818 189 E CB 0.274 29.973 29.700 -0.001 0.000 0.758 189 E HN 0.653 nan 8.360 nan 0.000 0.467 190 S N 0.516 116.218 115.700 0.004 0.000 2.423 190 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 190 S C 1.658 176.263 174.600 0.009 0.000 1.014 190 S CA 0.627 58.836 58.200 0.015 0.000 0.965 190 S CB -0.101 63.108 63.200 0.015 0.000 0.785 190 S HN 0.239 nan 8.310 nan 0.000 0.495 191 E N 0.817 121.013 120.200 -0.008 0.000 2.418 191 E HA 0.001 4.351 4.350 -0.000 0.000 0.197 191 E C 1.700 178.276 176.600 -0.040 0.000 1.026 191 E CA 0.552 56.942 56.400 -0.017 0.000 0.862 191 E CB -0.041 29.647 29.700 -0.020 0.000 0.799 191 E HN 0.516 nan 8.360 nan 0.000 0.518 192 V N -0.585 119.287 119.914 -0.069 0.000 2.398 192 V HA -0.081 4.039 4.120 -0.000 0.000 0.236 192 V C 0.664 176.651 176.094 -0.178 0.000 1.054 192 V CA 1.028 63.226 62.300 -0.170 0.000 1.060 192 V CB -0.224 31.455 31.823 -0.240 0.000 0.707 192 V HN 0.197 nan 8.190 nan 0.000 0.480 193 H N -0.140 118.925 119.070 -0.008 0.000 2.348 193 H HA 0.687 5.243 4.556 -0.000 0.000 0.232 193 H C -0.030 175.294 175.328 -0.006 0.000 1.419 193 H CA 0.431 56.475 56.048 -0.007 0.000 1.416 193 H CB 0.126 29.884 29.762 -0.007 0.000 1.510 193 H HN 0.726 nan 8.280 nan 0.000 0.507 194 H N 0.000 119.130 119.070 0.099 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