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_B 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 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 P HA 0.356 nan 4.420 nan 0.000 0.277 2 P C -0.868 176.220 177.300 -0.354 0.000 1.276 2 P CA -0.108 62.772 63.100 -0.366 0.000 0.788 2 P CB 0.520 31.793 31.700 -0.712 0.000 1.114 3 R N 0.714 121.015 120.500 -0.330 0.000 2.358 3 R HA 0.314 4.654 4.340 0.000 0.000 0.309 3 R C -0.679 175.496 176.300 -0.208 0.000 1.026 3 R CA -0.485 55.505 56.100 -0.183 0.000 0.909 3 R CB 0.357 30.613 30.300 -0.073 0.000 1.153 3 R HN 0.545 nan 8.270 nan 0.000 0.515 4 Y N 1.366 121.652 120.300 -0.023 0.000 2.425 4 Y HA 0.291 4.841 4.550 0.000 0.000 0.331 4 Y C 0.883 176.727 175.900 -0.093 0.000 1.157 4 Y CA 0.125 58.136 58.100 -0.148 0.000 1.372 4 Y CB 1.103 39.551 38.460 -0.020 0.000 1.253 4 Y HN 0.569 nan 8.280 nan 0.000 0.536 5 A N 3.431 126.113 122.820 -0.229 0.000 2.583 5 A HA 0.834 5.154 4.320 0.000 0.000 0.289 5 A C -1.642 175.727 177.584 -0.358 0.000 1.151 5 A CA -0.912 51.087 52.037 -0.064 0.000 0.695 5 A CB 1.891 21.006 19.000 0.191 0.000 1.290 5 A HN 0.692 nan 8.150 nan 0.000 0.419 6 M N 0.468 120.076 119.600 0.014 0.000 2.386 6 M HA 0.742 5.222 4.480 0.000 0.000 0.293 6 M C -1.038 175.329 176.300 0.111 0.000 1.120 6 M CA 0.000 55.326 55.300 0.043 0.000 0.909 6 M CB 2.085 34.762 32.600 0.129 0.000 1.661 6 M HN 1.568 nan 8.290 nan 0.000 0.452 7 A N 5.792 128.667 122.820 0.090 0.000 2.356 7 A HA 0.888 5.208 4.320 0.000 0.000 0.310 7 A C -1.371 176.258 177.584 0.074 0.000 1.075 7 A CA -0.641 51.457 52.037 0.103 0.000 0.746 7 A CB 0.876 19.933 19.000 0.096 0.000 1.221 7 A HN 0.858 nan 8.150 nan 0.000 0.443 8 I N 1.864 122.478 120.570 0.074 0.000 2.436 8 I HA 0.258 4.428 4.170 0.000 0.000 0.289 8 I C -0.975 175.246 176.117 0.174 0.000 1.010 8 I CA -0.722 60.650 61.300 0.120 0.000 1.098 8 I CB 2.067 40.160 38.000 0.156 0.000 1.266 8 I HN 0.578 nan 8.210 nan 0.000 0.434 9 D N 6.312 126.794 120.400 0.137 0.000 2.295 9 D HA 0.248 4.888 4.640 0.000 0.000 0.248 9 D C 0.570 176.951 176.300 0.135 0.000 1.154 9 D CA 0.007 54.084 54.000 0.128 0.000 0.857 9 D CB 1.474 42.332 40.800 0.096 0.000 1.117 9 D HN 0.461 nan 8.370 nan 0.000 0.468 10 L N 2.748 124.056 121.223 0.141 0.000 2.567 10 L HA -0.014 4.327 4.340 0.000 0.000 0.225 10 L C 2.123 179.063 176.870 0.116 0.000 1.119 10 L CA 0.153 55.069 54.840 0.126 0.000 0.871 10 L CB -0.045 42.065 42.059 0.085 0.000 1.036 10 L HN 0.350 nan 8.230 nan 0.000 0.459 11 S N -0.474 115.284 115.700 0.097 0.000 2.496 11 S HA 0.056 4.526 4.470 0.000 0.000 0.224 11 S C 1.630 176.278 174.600 0.080 0.000 0.996 11 S CA 0.292 58.543 58.200 0.085 0.000 0.927 11 S CB 0.068 63.308 63.200 0.067 0.000 0.774 11 S HN 0.424 nan 8.310 nan 0.000 0.524 12 L N 0.468 121.737 121.223 0.076 0.000 2.537 12 L HA 0.357 4.697 4.340 0.000 0.000 0.224 12 L C 1.345 178.229 176.870 0.023 0.000 1.065 12 L CA -0.390 54.482 54.840 0.053 0.000 0.860 12 L CB -0.219 41.879 42.059 0.065 0.000 1.086 12 L HN 0.341 nan 8.230 nan 0.000 0.482 13 C N 1.727 121.054 119.300 0.045 0.000 2.634 13 C HA 0.136 4.596 4.460 0.000 0.000 0.418 13 C C 1.812 176.705 174.990 -0.161 0.000 1.373 13 C CA -0.117 58.901 59.018 -0.001 0.000 1.756 13 C CB 0.255 28.044 27.740 0.081 0.000 2.589 13 C HN 0.359 nan 8.230 nan 0.000 0.602 14 V N 3.792 123.502 119.914 -0.341 0.000 3.380 14 V HA 0.460 4.580 4.120 0.000 0.000 0.307 14 V C 1.226 176.750 176.094 -0.950 0.000 1.434 14 V CA 0.696 62.519 62.300 -0.795 0.000 1.075 14 V CB -0.469 31.076 31.823 -0.463 0.000 0.954 14 V HN 1.681 nan 8.190 nan 0.000 0.444 15 G N 1.568 110.106 108.800 -0.437 0.000 2.249 15 G HA2 -0.298 3.662 3.960 0.000 0.000 0.273 15 G HA3 -0.298 3.662 3.960 0.000 0.000 0.273 15 G C 0.249 175.092 174.900 -0.096 0.000 1.036 15 G CA 0.293 45.315 45.100 -0.131 0.000 0.824 15 G HN 1.670 nan 8.290 nan 0.000 0.504 16 C N -0.761 118.466 119.300 -0.122 0.000 2.289 16 C HA 0.802 5.262 4.460 0.000 0.000 0.340 16 C C 1.513 176.480 174.990 -0.038 0.000 1.152 16 C CA -0.663 58.309 59.018 -0.077 0.000 1.650 16 C CB 0.189 27.873 27.740 -0.093 0.000 2.203 16 C HN 1.680 nan 8.230 nan 0.000 0.511 17 A N 3.222 126.038 122.820 -0.007 0.000 2.849 17 A HA 0.402 4.722 4.320 0.000 0.000 0.246 17 A C 1.817 179.407 177.584 0.009 0.000 1.820 17 A CA 0.730 52.774 52.037 0.012 0.000 1.512 17 A CB -0.852 18.170 19.000 0.036 0.000 0.884 17 A HN 1.521 nan 8.150 nan 0.000 0.626 18 A N -0.097 122.714 122.820 -0.015 0.000 1.877 18 A HA -0.215 4.105 4.320 0.000 0.000 0.216 18 A C 2.385 179.966 177.584 -0.005 0.000 1.186 18 A CA 1.799 53.826 52.037 -0.018 0.000 0.620 18 A CB -1.423 17.550 19.000 -0.046 0.000 0.822 18 A HN 1.356 nan 8.150 nan 0.000 0.443 19 C N -1.126 118.170 119.300 -0.007 0.000 2.429 19 C HA 0.166 4.626 4.460 0.000 0.000 0.277 19 C C 2.884 177.896 174.990 0.036 0.000 1.262 19 C CA 0.569 59.589 59.018 0.003 0.000 1.733 19 C CB -1.553 26.185 27.740 -0.003 0.000 2.010 19 C HN 0.676 nan 8.230 nan 0.000 0.483 20 A N 0.998 123.849 122.820 0.053 0.000 1.933 20 A HA 0.028 4.348 4.320 0.000 0.000 0.218 20 A C 2.401 180.057 177.584 0.120 0.000 1.175 20 A CA 2.239 54.339 52.037 0.106 0.000 0.628 20 A CB -0.777 18.293 19.000 0.117 0.000 0.814 20 A HN 0.531 nan 8.150 nan 0.000 0.444 21 V N -0.369 119.594 119.914 0.083 0.000 2.488 21 V HA -0.132 3.988 4.120 0.000 0.000 0.246 21 V C 3.005 179.132 176.094 0.055 0.000 1.046 21 V CA 1.554 63.898 62.300 0.074 0.000 1.053 21 V CB -1.176 30.677 31.823 0.050 0.000 0.679 21 V HN 0.587 nan 8.190 nan 0.000 0.458 22 A N -0.541 122.302 122.820 0.039 0.000 1.883 22 A HA -0.311 4.009 4.320 0.000 0.000 0.217 22 A C 2.457 180.069 177.584 0.047 0.000 1.186 22 A CA 2.241 54.295 52.037 0.029 0.000 0.624 22 A CB -1.225 17.780 19.000 0.008 0.000 0.822 22 A HN 0.624 nan 8.150 nan 0.000 0.444 23 C N -0.573 118.766 119.300 0.064 0.000 2.436 23 C HA -0.087 4.373 4.460 0.000 0.000 0.277 23 C C 2.618 177.662 174.990 0.090 0.000 1.241 23 C CA 1.644 60.716 59.018 0.090 0.000 1.721 23 C CB -1.025 26.784 27.740 0.113 0.000 2.043 23 C HN 0.536 nan 8.230 nan 0.000 0.472 24 K N 0.218 120.672 120.400 0.090 0.000 2.107 24 K HA -0.187 4.133 4.320 0.000 0.000 0.211 24 K C 2.051 178.669 176.600 0.031 0.000 1.049 24 K CA 1.858 58.178 56.287 0.055 0.000 0.927 24 K CB -0.439 32.094 32.500 0.055 0.000 0.714 24 K HN 0.554 nan 8.250 nan 0.000 0.452 25 M N -0.329 119.293 119.600 0.037 0.000 2.171 25 M HA -0.092 4.388 4.480 0.000 0.000 0.260 25 M C 2.173 178.490 176.300 0.028 0.000 1.087 25 M CA 1.248 56.562 55.300 0.024 0.000 1.154 25 M CB -0.965 31.648 32.600 0.022 0.000 1.331 25 M HN 0.064 nan 8.290 nan 0.000 0.431 26 E N 1.180 121.406 120.200 0.045 0.000 2.085 26 E HA -0.192 4.158 4.350 0.000 0.000 0.194 26 E C 1.142 177.764 176.600 0.035 0.000 0.994 26 E CA 1.875 58.310 56.400 0.059 0.000 0.801 26 E CB -0.185 29.575 29.700 0.099 0.000 0.743 26 E HN 0.591 nan 8.360 nan 0.000 0.453 27 N N -0.247 118.484 118.700 0.053 0.000 2.280 27 N HA 0.076 4.816 4.740 0.000 0.000 0.192 27 N C -0.692 174.846 175.510 0.046 0.000 1.109 27 N CA 0.458 53.534 53.050 0.042 0.000 0.855 27 N CB 0.437 38.992 38.487 0.113 0.000 0.974 27 N HN 0.143 nan 8.380 nan 0.000 0.482 28 E N -0.535 119.682 120.200 0.029 0.000 2.722 28 E HA -0.180 4.170 4.350 0.000 0.000 0.265 28 E C -0.730 175.874 176.600 0.008 0.000 1.081 28 E CA 0.020 56.431 56.400 0.019 0.000 0.781 28 E CB -1.746 27.972 29.700 0.031 0.000 1.372 28 E HN 0.100 nan 8.360 nan 0.000 0.423 29 V N 2.014 121.926 119.914 -0.003 0.000 2.506 29 V HA -0.020 4.100 4.120 0.000 0.000 0.296 29 V C -0.915 175.043 176.094 -0.226 0.000 1.004 29 V CA -0.049 62.200 62.300 -0.084 0.000 1.150 29 V CB -0.489 31.286 31.823 -0.080 0.000 0.911 29 V HN 0.123 nan 8.190 nan 0.000 0.476 30 P HA 0.126 nan 4.420 nan 0.000 0.271 30 P C -2.083 174.981 177.300 -0.394 0.000 1.238 30 P CA -1.357 61.540 63.100 -0.338 0.000 0.794 30 P CB 0.020 31.465 31.700 -0.425 0.000 0.959 31 P HA -0.181 nan 4.420 nan 0.000 0.212 31 P C 1.478 178.519 177.300 -0.433 0.000 1.174 31 P CA 2.271 65.183 63.100 -0.312 0.000 0.934 31 P CB -0.701 30.886 31.700 -0.187 0.000 0.791 32 G N -1.348 107.239 108.800 -0.355 0.000 3.061 32 G HA2 0.212 4.172 3.960 0.000 0.000 0.208 32 G HA3 0.212 4.172 3.960 0.000 0.000 0.208 32 G C 0.243 174.855 174.900 -0.479 0.000 1.175 32 G CA 0.249 45.147 45.100 -0.337 0.000 0.812 32 G HN 0.375 nan 8.290 nan 0.000 0.523 33 V N -3.917 115.488 119.914 -0.848 0.000 3.141 33 V HA 0.939 5.059 4.120 0.000 0.000 0.312 33 V C -1.319 174.004 176.094 -1.286 0.000 1.157 33 V CA -1.932 59.808 62.300 -0.934 0.000 1.041 33 V CB 1.927 33.039 31.823 -1.185 0.000 1.071 33 V HN -0.036 nan 8.190 nan 0.000 0.441 34 F N 0.030 119.734 119.950 -0.410 0.000 2.604 34 F HA 0.513 5.040 4.527 0.000 0.000 0.316 34 F C 0.783 176.737 175.800 0.258 0.000 1.136 34 F CA -0.595 57.378 58.000 -0.045 0.000 0.989 34 F CB 2.046 41.112 39.000 0.110 0.000 1.258 34 F HN 0.539 nan 8.300 nan 0.000 0.451 35 N N 1.045 120.034 118.700 0.482 0.000 2.416 35 N HA 0.072 4.812 4.740 0.000 0.000 0.177 35 N C -0.719 175.056 175.510 0.443 0.000 1.036 35 N CA 0.376 53.734 53.050 0.514 0.000 0.901 35 N CB 0.612 39.306 38.487 0.345 0.000 0.976 35 N HN 0.251 nan 8.380 nan 0.000 0.444 36 L N 0.370 121.866 121.223 0.456 0.000 2.455 36 L HA 0.455 4.795 4.340 0.000 0.000 0.264 36 L C -1.898 175.184 176.870 0.353 0.000 0.968 36 L CA -0.899 54.040 54.840 0.165 0.000 0.827 36 L CB 0.836 42.952 42.059 0.096 0.000 1.317 36 L HN 0.155 nan 8.230 nan 0.000 0.407 37 W N 4.225 125.548 121.300 0.039 0.000 3.042 37 W HA 0.850 5.510 4.660 0.000 0.000 0.342 37 W C -1.806 174.704 176.519 -0.015 0.000 1.240 37 W CA -1.023 56.279 57.345 -0.072 0.000 1.166 37 W CB 0.842 30.187 29.460 -0.191 0.000 1.469 37 W HN 0.309 nan 8.180 nan 0.000 0.579 38 I N 2.574 123.244 120.570 0.167 0.000 2.465 38 I HA 0.472 4.642 4.170 0.000 0.000 0.291 38 I C -0.192 176.026 176.117 0.170 0.000 1.014 38 I CA -1.183 60.172 61.300 0.092 0.000 1.093 38 I CB 1.389 39.443 38.000 0.089 0.000 1.267 38 I HN 0.723 nan 8.210 nan 0.000 0.431 39 R N 4.593 125.174 120.500 0.135 0.000 2.532 39 R HA 0.587 4.927 4.340 0.000 0.000 0.295 39 R C -0.804 175.525 176.300 0.047 0.000 0.968 39 R CA -0.434 55.737 56.100 0.118 0.000 0.916 39 R CB 1.996 32.376 30.300 0.134 0.000 1.124 39 R HN 0.817 nan 8.270 nan 0.000 0.463 40 E N 3.901 124.104 120.200 0.006 0.000 2.263 40 E HA 0.338 4.688 4.350 0.000 0.000 0.268 40 E C -1.479 175.039 176.600 -0.136 0.000 0.884 40 E CA -0.769 55.578 56.400 -0.089 0.000 0.766 40 E CB 1.580 31.278 29.700 -0.003 0.000 1.196 40 E HN 0.510 nan 8.360 nan 0.000 0.416 41 R N 2.757 123.126 120.500 -0.218 0.000 2.621 41 R HA 0.211 4.551 4.340 0.000 0.000 0.284 41 R C -1.053 175.117 176.300 -0.217 0.000 0.998 41 R CA -0.727 55.266 56.100 -0.179 0.000 0.895 41 R CB 1.859 32.074 30.300 -0.143 0.000 1.195 41 R HN 0.737 nan 8.270 nan 0.000 0.450 42 E N 2.108 122.207 120.200 -0.170 0.000 2.222 42 E HA 0.467 4.817 4.350 0.000 0.000 0.272 42 E C -1.130 175.393 176.600 -0.127 0.000 0.982 42 E CA -0.839 55.466 56.400 -0.158 0.000 0.842 42 E CB 1.959 31.581 29.700 -0.129 0.000 1.144 42 E HN 0.114 nan 8.360 nan 0.000 0.397 43 V N 1.626 121.472 119.914 -0.113 0.000 2.447 43 V HA 0.654 4.774 4.120 0.000 0.000 0.292 43 V C 0.270 176.323 176.094 -0.068 0.000 1.021 43 V CA 0.120 62.367 62.300 -0.088 0.000 0.850 43 V CB 0.475 32.249 31.823 -0.081 0.000 1.005 43 V HN 1.092 nan 8.190 nan 0.000 0.426 44 G N 3.936 112.701 108.800 -0.058 0.000 2.662 44 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 44 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 44 G C -0.704 174.163 174.900 -0.056 0.000 1.271 44 G CA -0.697 44.379 45.100 -0.041 0.000 0.816 44 G HN 0.603 nan 8.290 nan 0.000 0.608 45 E N -0.802 119.378 120.200 -0.033 0.000 2.602 45 E HA 0.355 4.705 4.350 0.000 0.000 0.255 45 E C 1.173 177.758 176.600 -0.025 0.000 1.268 45 E CA -0.494 55.876 56.400 -0.050 0.000 1.007 45 E CB 0.505 30.230 29.700 0.042 0.000 1.208 45 E HN 0.499 nan 8.360 nan 0.000 0.584 46 Y N 0.507 120.808 120.300 0.001 0.000 2.181 46 Y HA -0.224 4.326 4.550 0.000 0.000 0.279 46 Y C -0.288 175.613 175.900 0.003 0.000 1.228 46 Y CA 1.890 59.992 58.100 0.002 0.000 1.164 46 Y CB -0.854 37.608 38.460 0.003 0.000 0.959 46 Y HN 0.482 nan 8.280 nan 0.000 0.521 47 P HA 0.213 nan 4.420 nan 0.000 0.291 47 P C -1.105 176.235 177.300 0.067 0.000 1.388 47 P CA 0.435 63.602 63.100 0.112 0.000 1.061 47 P CB 0.688 32.440 31.700 0.086 0.000 1.534 48 N N 0.603 119.337 118.700 0.057 0.000 2.926 48 N HA 0.127 4.867 4.740 0.000 0.000 0.201 48 N C -1.599 173.916 175.510 0.009 0.000 1.419 48 N CA -0.193 52.874 53.050 0.028 0.000 0.838 48 N CB 0.483 38.984 38.487 0.024 0.000 1.534 48 N HN -0.040 nan 8.380 nan 0.000 0.569 49 L N 1.313 122.538 121.223 0.004 0.000 2.277 49 L HA 0.552 4.892 4.340 0.000 0.000 0.284 49 L C -0.732 176.121 176.870 -0.029 0.000 1.028 49 L CA -0.792 54.034 54.840 -0.024 0.000 0.835 49 L CB 1.357 43.398 42.059 -0.030 0.000 1.215 49 L HN 0.032 nan 8.230 nan 0.000 0.425 50 V N 5.316 125.200 119.914 -0.049 0.000 2.581 50 V HA 0.627 4.747 4.120 0.000 0.000 0.303 50 V C -0.448 175.577 176.094 -0.116 0.000 1.041 50 V CA -0.720 61.544 62.300 -0.059 0.000 0.907 50 V CB 2.277 34.069 31.823 -0.052 0.000 0.994 50 V HN 0.385 nan 8.190 nan 0.000 0.442 51 V N 3.655 123.474 119.914 -0.158 0.000 2.487 51 V HA 0.468 4.588 4.120 0.000 0.000 0.298 51 V C -0.249 175.555 176.094 -0.482 0.000 1.028 51 V CA -0.612 61.477 62.300 -0.351 0.000 0.860 51 V CB 1.774 33.335 31.823 -0.437 0.000 0.991 51 V HN 0.948 nan 8.190 nan 0.000 0.427 52 E N 4.140 124.038 120.200 -0.505 0.000 2.158 52 E HA 0.529 4.879 4.350 0.000 0.000 0.271 52 E C -1.741 174.550 176.600 -0.515 0.000 0.911 52 E CA -0.536 55.633 56.400 -0.384 0.000 0.767 52 E CB 1.152 30.720 29.700 -0.219 0.000 1.120 52 E HN 0.529 nan 8.360 nan 0.000 0.405 53 F N 3.744 123.664 119.950 -0.052 0.000 2.427 53 F HA 0.472 4.999 4.527 0.000 0.000 0.346 53 F C 0.601 176.360 175.800 -0.067 0.000 1.120 53 F CA -0.825 57.150 58.000 -0.042 0.000 1.033 53 F CB 1.417 40.404 39.000 -0.022 0.000 1.126 53 F HN 0.218 nan 8.300 nan 0.000 0.462 54 R N 4.425 124.972 120.500 0.078 0.000 2.518 54 R HA 0.378 4.718 4.340 0.000 0.000 0.296 54 R C -3.195 173.104 176.300 -0.002 0.000 1.080 54 R CA -1.903 54.178 56.100 -0.032 0.000 0.922 54 R CB 2.187 32.373 30.300 -0.190 0.000 1.184 54 R HN 0.238 nan 8.270 nan 0.000 0.445 55 P HA 0.212 nan 4.420 nan 0.000 0.280 55 P C -1.217 175.999 177.300 -0.139 0.000 1.244 55 P CA -0.170 62.898 63.100 -0.053 0.000 0.784 55 P CB 1.033 32.729 31.700 -0.006 0.000 0.913 56 E N 1.792 121.643 120.200 -0.582 0.000 2.234 56 E HA 0.419 4.769 4.350 0.000 0.000 0.266 56 E C -0.551 175.256 176.600 -1.322 0.000 0.877 56 E CA -0.630 55.295 56.400 -0.792 0.000 0.758 56 E CB 1.863 31.100 29.700 -0.772 0.000 1.170 56 E HN 0.454 nan 8.360 nan 0.000 0.415 57 Q N 0.836 120.227 119.800 -0.682 0.000 2.756 57 Q HA 0.300 4.640 4.340 0.000 0.000 0.295 57 Q C -0.762 175.127 176.000 -0.185 0.000 0.903 57 Q CA -1.021 54.525 55.803 -0.428 0.000 0.768 57 Q CB 0.844 29.457 28.738 -0.209 0.000 1.472 57 Q HN 0.637 nan 8.270 nan 0.000 0.416 58 C N 1.806 121.058 119.300 -0.079 0.000 2.275 58 C HA -0.024 4.436 4.460 0.000 0.000 0.391 58 C C 1.344 176.186 174.990 -0.246 0.000 1.503 58 C CA 0.359 59.260 59.018 -0.194 0.000 1.502 58 C CB -1.125 26.392 27.740 -0.371 0.000 2.529 58 C HN 0.711 nan 8.230 nan 0.000 0.588 59 L N 5.970 126.992 121.223 -0.336 0.000 2.607 59 L HA 0.228 4.568 4.340 0.000 0.000 0.228 59 L C 1.155 177.872 176.870 -0.254 0.000 1.123 59 L CA -0.097 54.545 54.840 -0.331 0.000 0.890 59 L CB -0.733 41.016 42.059 -0.517 0.000 1.103 59 L HN 0.793 nan 8.230 nan 0.000 0.468 60 H N -0.128 118.699 119.070 -0.406 0.000 2.591 60 H HA -0.161 4.395 4.556 0.000 0.000 0.325 60 H C 0.294 175.502 175.328 -0.201 0.000 1.096 60 H CA 0.170 55.997 56.048 -0.368 0.000 1.108 60 H CB -1.356 28.025 29.762 -0.636 0.000 1.590 60 H HN 0.415 nan 8.280 nan 0.000 0.399 61 C N 0.718 119.932 119.300 -0.143 0.000 2.634 61 C HA -0.051 4.409 4.460 0.000 0.000 0.417 61 C C 2.311 177.292 174.990 -0.015 0.000 1.334 61 C CA 0.185 59.157 59.018 -0.077 0.000 1.829 61 C CB 0.398 28.118 27.740 -0.034 0.000 2.665 61 C HN 0.745 nan 8.230 nan 0.000 0.614 62 E N 1.108 121.315 120.200 0.011 0.000 2.216 62 E HA -0.097 4.253 4.350 0.000 0.000 0.192 62 E C 0.675 177.296 176.600 0.034 0.000 0.988 62 E CA 0.755 57.178 56.400 0.038 0.000 0.834 62 E CB 0.098 29.831 29.700 0.055 0.000 0.772 62 E HN 0.664 nan 8.360 nan 0.000 0.479 63 N N 0.835 119.553 118.700 0.030 0.000 2.918 63 N HA 0.145 4.885 4.740 0.000 0.000 0.270 63 N C -2.779 172.748 175.510 0.028 0.000 1.536 63 N CA -2.344 50.725 53.050 0.031 0.000 0.877 63 N CB 1.041 39.550 38.487 0.036 0.000 1.190 63 N HN -0.082 nan 8.380 nan 0.000 0.492 64 P HA 0.208 nan 4.420 nan 0.000 0.275 64 P C -2.128 175.180 177.300 0.014 0.000 1.276 64 P CA -1.048 62.057 63.100 0.009 0.000 0.782 64 P CB 1.261 32.948 31.700 -0.022 0.000 0.851 65 P HA -0.059 nan 4.420 nan 0.000 0.234 65 P C 1.232 178.537 177.300 0.008 0.000 1.167 65 P CA 0.565 63.674 63.100 0.016 0.000 0.763 65 P CB -0.334 31.374 31.700 0.014 0.000 0.835 66 C N -3.317 115.985 119.300 0.003 0.000 2.562 66 C HA 0.194 4.654 4.460 0.000 0.000 0.266 66 C C 2.242 177.228 174.990 -0.008 0.000 1.382 66 C CA -0.309 58.705 59.018 -0.006 0.000 1.742 66 C CB -1.743 25.986 27.740 -0.019 0.000 1.812 66 C HN 0.029 nan 8.230 nan 0.000 0.559 67 V N 2.371 122.284 119.914 -0.001 0.000 2.398 67 V HA 0.080 4.200 4.120 0.000 0.000 0.236 67 V C 0.175 176.283 176.094 0.023 0.000 1.054 67 V CA 1.609 63.917 62.300 0.013 0.000 1.060 67 V CB -1.388 30.447 31.823 0.020 0.000 0.707 67 V HN 0.195 nan 8.190 nan 0.000 0.480 68 P HA -0.148 nan 4.420 nan 0.000 0.221 68 P C 1.504 178.815 177.300 0.018 0.000 1.141 68 P CA 1.413 64.526 63.100 0.022 0.000 0.794 68 P CB 0.002 31.713 31.700 0.018 0.000 0.764 69 V N -0.943 118.980 119.914 0.015 0.000 3.649 69 V HA 0.046 4.166 4.120 0.000 0.000 0.275 69 V C 0.971 177.073 176.094 0.013 0.000 1.281 69 V CA 0.035 62.342 62.300 0.011 0.000 1.143 69 V CB -0.580 31.247 31.823 0.007 0.000 0.892 69 V HN 0.168 nan 8.190 nan 0.000 0.441 70 C N 2.974 122.285 119.300 0.018 0.000 2.325 70 C HA 0.446 4.906 4.460 0.000 0.000 0.347 70 C C 0.195 175.198 174.990 0.022 0.000 1.263 70 C CA -1.301 57.730 59.018 0.022 0.000 1.806 70 C CB 1.008 28.766 27.740 0.029 0.000 2.405 70 C HN 0.451 nan 8.230 nan 0.000 0.537 71 P HA 0.010 nan 4.420 nan 0.000 0.218 71 P C 0.841 178.151 177.300 0.016 0.000 1.152 71 P CA 1.134 64.243 63.100 0.016 0.000 0.826 71 P CB 0.080 31.788 31.700 0.013 0.000 0.790 72 T N -0.728 113.838 114.554 0.019 0.000 2.867 72 T HA 0.494 4.844 4.350 0.000 0.000 0.286 72 T C 1.106 175.820 174.700 0.023 0.000 1.022 72 T CA 0.088 62.197 62.100 0.016 0.000 0.933 72 T CB 0.574 69.454 68.868 0.019 0.000 1.280 72 T HN -0.004 nan 8.240 nan 0.000 0.566 73 G N -0.231 108.582 108.800 0.021 0.000 3.805 73 G HA2 0.447 4.407 3.960 0.000 0.000 0.290 73 G HA3 0.447 4.407 3.960 0.000 0.000 0.290 73 G C 1.208 176.152 174.900 0.074 0.000 1.077 73 G CA 0.441 45.563 45.100 0.037 0.000 0.852 73 G HN 0.727 nan 8.290 nan 0.000 0.531 74 A N 0.379 123.242 122.820 0.073 0.000 1.908 74 A HA 0.048 4.368 4.320 0.000 0.000 0.218 74 A C 1.824 179.529 177.584 0.201 0.000 1.181 74 A CA 1.322 53.426 52.037 0.111 0.000 0.627 74 A CB -0.296 18.741 19.000 0.062 0.000 0.818 74 A HN 0.471 nan 8.150 nan 0.000 0.445 75 S N -0.142 115.636 115.700 0.129 0.000 2.448 75 S HA 0.500 4.970 4.470 0.000 0.000 0.279 75 S C -0.633 174.062 174.600 0.158 0.000 1.195 75 S CA -0.472 57.775 58.200 0.078 0.000 1.051 75 S CB -0.369 62.848 63.200 0.027 0.000 0.948 75 S HN 0.537 nan 8.310 nan 0.000 0.493 76 Y N 1.839 122.141 120.300 0.003 0.000 2.597 76 Y HA 0.584 5.134 4.550 0.000 0.000 0.340 76 Y C -0.838 175.077 175.900 0.025 0.000 1.097 76 Y CA -1.268 56.839 58.100 0.013 0.000 1.037 76 Y CB 1.032 39.501 38.460 0.015 0.000 1.305 76 Y HN 0.486 nan 8.280 nan 0.000 0.463 77 Q N 2.213 122.101 119.800 0.147 0.000 2.307 77 Q HA 0.457 4.797 4.340 0.000 0.000 0.262 77 Q C -0.928 175.199 176.000 0.212 0.000 0.961 77 Q CA -0.641 55.217 55.803 0.091 0.000 0.882 77 Q CB 1.815 30.595 28.738 0.070 0.000 1.264 77 Q HN 0.944 nan 8.270 nan 0.000 0.446 78 T N 2.618 117.289 114.554 0.196 0.000 2.828 78 T HA 0.062 4.412 4.350 0.000 0.000 0.290 78 T C 0.852 175.650 174.700 0.163 0.000 1.019 78 T CA -0.312 61.927 62.100 0.230 0.000 1.031 78 T CB 0.852 69.855 68.868 0.226 0.000 1.001 78 T HN 0.536 nan 8.240 nan 0.000 0.531 79 K N 0.822 121.307 120.400 0.141 0.000 2.362 79 K HA 0.008 4.328 4.320 0.000 0.000 0.200 79 K C 1.121 177.770 176.600 0.082 0.000 1.046 79 K CA 1.064 57.408 56.287 0.095 0.000 0.952 79 K CB 0.131 32.674 32.500 0.073 0.000 0.753 79 K HN 0.421 nan 8.250 nan 0.000 0.466 80 D N -1.582 118.893 120.400 0.125 0.000 2.369 80 D HA 0.144 4.784 4.640 0.000 0.000 0.211 80 D C 0.504 176.897 176.300 0.156 0.000 1.077 80 D CA 0.710 54.764 54.000 0.091 0.000 0.842 80 D CB 0.966 41.870 40.800 0.173 0.000 0.947 80 D HN 0.302 nan 8.370 nan 0.000 0.509 81 G N 1.179 110.088 108.800 0.181 0.000 2.148 81 G HA2 -0.204 3.756 3.960 0.000 0.000 0.203 81 G HA3 -0.204 3.756 3.960 0.000 0.000 0.203 81 G C 0.101 175.146 174.900 0.242 0.000 0.993 81 G CA -0.453 44.761 45.100 0.190 0.000 0.661 81 G HN 0.239 nan 8.290 nan 0.000 0.518 82 L N 0.831 122.201 121.223 0.245 0.000 2.307 82 L HA 0.671 5.011 4.340 0.000 0.000 0.282 82 L C 0.369 177.324 176.870 0.141 0.000 1.051 82 L CA -1.179 53.802 54.840 0.235 0.000 0.804 82 L CB 1.859 44.018 42.059 0.167 0.000 1.197 82 L HN -0.086 nan 8.230 nan 0.000 0.431 83 V N 5.110 125.123 119.914 0.164 0.000 2.370 83 V HA 0.492 4.612 4.120 0.000 0.000 0.283 83 V C 0.183 176.137 176.094 -0.233 0.000 1.023 83 V CA -0.202 62.009 62.300 -0.148 0.000 0.857 83 V CB 1.520 33.175 31.823 -0.280 0.000 0.985 83 V HN 0.545 nan 8.190 nan 0.000 0.443 84 L N 4.681 125.626 121.223 -0.463 0.000 2.301 84 L HA 0.757 5.097 4.340 0.000 0.000 0.249 84 L C -1.083 175.501 176.870 -0.476 0.000 1.069 84 L CA -1.078 53.486 54.840 -0.460 0.000 0.865 84 L CB 2.525 44.275 42.059 -0.516 0.000 1.467 84 L HN 0.252 nan 8.230 nan 0.000 0.419 85 V N 0.050 119.840 119.914 -0.207 0.000 2.531 85 V HA 0.258 4.378 4.120 0.000 0.000 0.301 85 V C -1.133 175.023 176.094 0.102 0.000 1.034 85 V CA -0.490 61.789 62.300 -0.036 0.000 0.865 85 V CB 1.933 33.748 31.823 -0.012 0.000 0.995 85 V HN 0.641 nan 8.190 nan 0.000 0.424 86 D N 6.865 127.404 120.400 0.231 0.000 2.441 86 D HA 0.305 4.945 4.640 0.000 0.000 0.221 86 D C -1.691 174.590 176.300 -0.032 0.000 1.156 86 D CA -2.104 51.972 54.000 0.127 0.000 0.896 86 D CB 2.004 42.863 40.800 0.099 0.000 1.028 86 D HN 0.212 nan 8.370 nan 0.000 0.509 87 P HA -0.107 nan 4.420 nan 0.000 0.226 87 P C 0.867 178.034 177.300 -0.221 0.000 1.146 87 P CA 0.896 63.776 63.100 -0.366 0.000 0.773 87 P CB 0.311 31.423 31.700 -0.979 0.000 0.772 88 K N -0.391 119.924 120.400 -0.142 0.000 2.365 88 K HA -0.026 4.294 4.320 0.000 0.000 0.199 88 K C 1.599 178.170 176.600 -0.048 0.000 1.045 88 K CA 0.996 57.229 56.287 -0.089 0.000 0.962 88 K CB 0.003 32.459 32.500 -0.073 0.000 0.759 88 K HN 0.135 nan 8.250 nan 0.000 0.469 89 K N -0.901 119.479 120.400 -0.033 0.000 2.360 89 K HA 0.121 4.441 4.320 0.000 0.000 0.196 89 K C 0.010 176.615 176.600 0.008 0.000 1.049 89 K CA -0.215 56.066 56.287 -0.009 0.000 1.049 89 K CB 0.686 33.185 32.500 -0.002 0.000 0.881 89 K HN 0.035 nan 8.250 nan 0.000 0.542 90 C N 2.637 121.943 119.300 0.010 0.000 2.648 90 C HA 0.163 4.623 4.460 0.000 0.000 0.415 90 C C 1.674 176.696 174.990 0.053 0.000 1.366 90 C CA -0.557 58.486 59.018 0.043 0.000 1.756 90 C CB -0.882 26.904 27.740 0.076 0.000 2.549 90 C HN 0.562 nan 8.230 nan 0.000 0.597 91 I N 4.175 124.773 120.570 0.046 0.000 3.976 91 I HA 0.388 4.558 4.170 0.000 0.000 0.337 91 I C 1.175 177.319 176.117 0.044 0.000 1.359 91 I CA 0.482 61.806 61.300 0.041 0.000 1.098 91 I CB -0.422 37.594 38.000 0.027 0.000 1.027 91 I HN 0.842 nan 8.210 nan 0.000 0.394 92 A N 1.655 124.507 122.820 0.054 0.000 2.739 92 A HA -0.260 4.060 4.320 0.000 0.000 0.296 92 A C 1.477 179.079 177.584 0.029 0.000 1.488 92 A CA 0.973 53.037 52.037 0.046 0.000 0.746 92 A CB -2.579 16.451 19.000 0.049 0.000 1.047 92 A HN 1.006 nan 8.150 nan 0.000 0.477 93 C N -2.659 116.656 119.300 0.025 0.000 2.495 93 C HA 0.517 4.977 4.460 0.000 0.000 0.275 93 C C 2.347 177.346 174.990 0.014 0.000 1.392 93 C CA 0.681 59.709 59.018 0.018 0.000 1.766 93 C CB -0.792 26.958 27.740 0.016 0.000 1.933 93 C HN 2.662 nan 8.230 nan 0.000 0.519 94 G N 0.430 109.239 108.800 0.014 0.000 2.143 94 G HA2 -0.111 3.849 3.960 0.000 0.000 0.249 94 G HA3 -0.111 3.849 3.960 0.000 0.000 0.249 94 G C 1.138 176.041 174.900 0.006 0.000 0.981 94 G CA 0.703 45.809 45.100 0.010 0.000 0.665 94 G HN 1.304 nan 8.290 nan 0.000 0.528 95 A N -0.120 122.704 122.820 0.007 0.000 1.902 95 A HA 0.042 4.362 4.320 0.000 0.000 0.217 95 A C 2.849 180.435 177.584 0.002 0.000 1.181 95 A CA 2.619 54.659 52.037 0.005 0.000 0.623 95 A CB -1.141 17.863 19.000 0.008 0.000 0.818 95 A HN 1.747 nan 8.150 nan 0.000 0.443 96 C N -0.980 118.321 119.300 0.002 0.000 2.435 96 C HA 0.099 4.559 4.460 0.000 0.000 0.279 96 C C 2.371 177.360 174.990 -0.002 0.000 1.321 96 C CA 0.571 59.587 59.018 -0.003 0.000 1.752 96 C CB -1.611 26.123 27.740 -0.010 0.000 1.959 96 C HN 0.510 nan 8.230 nan 0.000 0.500 97 I N 2.385 122.956 120.570 0.001 0.000 2.202 97 I HA -0.086 4.084 4.170 0.000 0.000 0.242 97 I C 3.121 179.240 176.117 0.003 0.000 1.091 97 I CA 1.535 62.840 61.300 0.009 0.000 1.368 97 I CB -0.664 37.344 38.000 0.013 0.000 1.058 97 I HN 0.322 nan 8.210 nan 0.000 0.410 98 A N 0.805 123.625 122.820 -0.001 0.000 1.917 98 A HA -0.217 4.103 4.320 0.000 0.000 0.219 98 A C 2.462 180.037 177.584 -0.015 0.000 1.182 98 A CA 2.187 54.220 52.037 -0.008 0.000 0.633 98 A CB -0.831 18.166 19.000 -0.006 0.000 0.819 98 A HN 0.459 nan 8.150 nan 0.000 0.448 99 A N -1.739 121.075 122.820 -0.011 0.000 2.021 99 A HA 0.094 4.414 4.320 0.000 0.000 0.216 99 A C 1.416 178.988 177.584 -0.020 0.000 1.163 99 A CA 0.771 52.799 52.037 -0.015 0.000 0.676 99 A CB -0.979 18.017 19.000 -0.006 0.000 0.818 99 A HN 0.711 nan 8.150 nan 0.000 0.453 100 C N 1.674 120.970 119.300 -0.006 0.000 2.627 100 C HA 0.439 4.899 4.460 0.000 0.000 0.404 100 C C -1.441 173.508 174.990 -0.069 0.000 1.340 100 C CA -1.318 57.709 59.018 0.015 0.000 1.758 100 C CB 0.071 27.851 27.740 0.066 0.000 2.501 100 C HN 0.380 nan 8.230 nan 0.000 0.588 101 P HA 0.107 nan 4.420 nan 0.000 0.253 101 P C -0.383 176.534 177.300 -0.638 0.000 1.260 101 P CA 0.933 63.721 63.100 -0.520 0.000 0.800 101 P CB -0.180 31.043 31.700 -0.795 0.000 1.162 102 Y N -1.107 119.242 120.300 0.082 0.000 2.612 102 Y HA 0.169 4.719 4.550 0.000 0.000 0.250 102 Y C 0.433 176.485 175.900 0.254 0.000 1.175 102 Y CA -0.649 57.541 58.100 0.150 0.000 1.205 102 Y CB -0.273 38.260 38.460 0.121 0.000 1.201 102 Y HN -0.153 nan 8.280 nan 0.000 0.532 103 D N 0.357 120.903 120.400 0.243 0.000 2.701 103 D HA -0.240 4.400 4.640 0.000 0.000 0.235 103 D C 1.179 177.686 176.300 0.345 0.000 1.155 103 D CA 0.929 55.039 54.000 0.183 0.000 0.649 103 D CB -0.856 39.968 40.800 0.040 0.000 1.050 103 D HN 0.545 nan 8.370 nan 0.000 0.425 104 A N -0.335 122.725 122.820 0.400 0.000 2.178 104 A HA 0.077 4.397 4.320 0.000 0.000 0.211 104 A C 1.090 178.857 177.584 0.305 0.000 1.157 104 A CA 0.484 52.792 52.037 0.452 0.000 0.780 104 A CB 0.429 19.588 19.000 0.265 0.000 0.828 104 A HN 0.304 nan 8.150 nan 0.000 0.476 105 R N -1.241 119.371 120.500 0.186 0.000 2.832 105 R HA 0.661 5.001 4.340 0.000 0.000 0.271 105 R C -1.100 175.266 176.300 0.110 0.000 0.996 105 R CA -0.687 55.446 56.100 0.056 0.000 0.977 105 R CB 1.061 31.333 30.300 -0.047 0.000 1.168 105 R HN 0.391 nan 8.270 nan 0.000 0.482 106 Y N -1.251 119.077 120.300 0.046 0.000 2.644 106 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 106 Y C -1.290 174.611 175.900 0.001 0.000 1.119 106 Y CA -1.735 56.371 58.100 0.010 0.000 1.060 106 Y CB 0.875 39.328 38.460 -0.012 0.000 1.294 106 Y HN 0.390 nan 8.280 nan 0.000 0.472 107 L N 3.275 124.601 121.223 0.172 0.000 2.260 107 L HA 0.329 4.669 4.340 0.000 0.000 0.289 107 L C -0.153 176.827 176.870 0.184 0.000 1.057 107 L CA -0.139 54.749 54.840 0.079 0.000 0.811 107 L CB -0.148 41.938 42.059 0.046 0.000 1.184 107 L HN 0.839 nan 8.230 nan 0.000 0.429 108 H N 6.781 125.808 119.070 -0.072 0.000 2.629 108 H HA 0.275 4.831 4.556 0.000 0.000 0.357 108 H C -2.039 173.176 175.328 -0.187 0.000 1.121 108 H CA -1.871 54.115 56.048 -0.103 0.000 1.406 108 H CB 1.608 31.105 29.762 -0.441 0.000 1.456 108 H HN 0.498 nan 8.280 nan 0.000 0.579 109 P HA 0.011 nan 4.420 nan 0.000 0.234 109 P C 0.565 177.924 177.300 0.099 0.000 1.167 109 P CA 1.063 64.189 63.100 0.042 0.000 0.763 109 P CB 0.116 31.788 31.700 -0.047 0.000 0.835 110 A N -0.557 122.367 122.820 0.174 0.000 2.235 110 A HA 0.415 4.735 4.320 0.000 0.000 0.208 110 A C 1.678 179.284 177.584 0.037 0.000 1.172 110 A CA 0.828 52.891 52.037 0.042 0.000 0.786 110 A CB -1.173 17.806 19.000 -0.035 0.000 0.804 110 A HN 0.257 nan 8.150 nan 0.000 0.479 111 G N -2.278 106.506 108.800 -0.027 0.000 2.163 111 G HA2 -0.217 3.743 3.960 0.000 0.000 0.213 111 G HA3 -0.217 3.743 3.960 0.000 0.000 0.213 111 G C -0.040 174.919 174.900 0.098 0.000 0.991 111 G CA 0.349 45.476 45.100 0.044 0.000 0.653 111 G HN 1.436 nan 8.290 nan 0.000 0.518 112 Y N -1.839 118.465 120.300 0.008 0.000 2.638 112 Y HA 0.819 5.369 4.550 0.000 0.000 0.339 112 Y C -0.118 175.774 175.900 -0.013 0.000 1.084 112 Y CA -1.866 56.224 58.100 -0.017 0.000 1.068 112 Y CB 1.103 39.532 38.460 -0.052 0.000 1.294 112 Y HN 0.233 nan 8.280 nan 0.000 0.480 113 V N 1.654 121.661 119.914 0.156 0.000 2.644 113 V HA 0.576 4.696 4.120 0.000 0.000 0.295 113 V C -0.103 175.971 176.094 -0.033 0.000 1.053 113 V CA -0.099 62.190 62.300 -0.019 0.000 0.987 113 V CB 1.300 33.108 31.823 -0.024 0.000 1.006 113 V HN 0.910 nan 8.190 nan 0.000 0.472 114 S N 2.797 118.278 115.700 -0.365 0.000 2.732 114 S HA 0.946 5.416 4.470 0.000 0.000 0.293 114 S C -1.147 173.037 174.600 -0.694 0.000 1.159 114 S CA -0.710 57.245 58.200 -0.408 0.000 0.847 114 S CB 1.752 64.790 63.200 -0.269 0.000 1.169 114 S HN 0.950 nan 8.310 nan 0.000 0.501 115 K N -0.921 119.308 120.400 -0.285 0.000 3.245 115 K HA 0.194 4.514 4.320 0.000 0.000 0.350 115 K C -1.063 175.585 176.600 0.080 0.000 1.129 115 K CA -0.918 55.334 56.287 -0.059 0.000 0.883 115 K CB -0.535 31.905 32.500 -0.101 0.000 1.411 115 K HN 0.689 nan 8.250 nan 0.000 0.412 116 C N 1.619 121.007 119.300 0.146 0.000 2.465 116 C HA 0.082 4.542 4.460 0.000 0.000 0.402 116 C C 1.091 176.188 174.990 0.177 0.000 1.448 116 C CA 1.288 60.409 59.018 0.172 0.000 1.589 116 C CB -0.786 27.053 27.740 0.165 0.000 2.535 116 C HN 0.737 nan 8.230 nan 0.000 0.600 117 T N 6.101 120.789 114.554 0.223 0.000 3.092 117 T HA 0.177 4.527 4.350 0.000 0.000 0.258 117 T C 0.627 175.446 174.700 0.198 0.000 1.031 117 T CA -0.154 62.073 62.100 0.212 0.000 0.925 117 T CB -0.343 68.637 68.868 0.186 0.000 1.036 117 T HN 0.754 nan 8.240 nan 0.000 0.544 118 F N 0.391 120.341 119.950 0.001 0.000 3.093 118 F HA -0.284 4.243 4.527 0.000 0.000 0.283 118 F C 1.080 176.696 175.800 -0.306 0.000 0.848 118 F CA 0.034 57.879 58.000 -0.258 0.000 1.059 118 F CB -2.507 36.210 39.000 -0.472 0.000 1.191 118 F HN 0.281 nan 8.300 nan 0.000 0.514 119 C N -0.684 118.619 119.300 0.005 0.000 4.056 119 C HA -0.099 4.361 4.460 0.000 0.000 0.302 119 C C 2.174 176.976 174.990 -0.312 0.000 1.356 119 C CA 0.657 59.544 59.018 -0.218 0.000 2.074 119 C CB -2.333 25.159 27.740 -0.412 0.000 1.328 119 C HN 0.892 nan 8.230 nan 0.000 0.684 120 A N 0.860 123.640 122.820 -0.067 0.000 1.940 120 A HA -0.220 4.100 4.320 0.000 0.000 0.219 120 A C 2.001 179.555 177.584 -0.049 0.000 1.176 120 A CA 2.124 54.135 52.037 -0.044 0.000 0.631 120 A CB -0.614 18.422 19.000 0.060 0.000 0.814 120 A HN 1.037 nan 8.150 nan 0.000 0.446 121 H N -0.858 118.203 119.070 -0.014 0.000 2.353 121 H HA -0.063 4.493 4.556 0.000 0.000 0.300 121 H C 1.990 177.301 175.328 -0.030 0.000 1.090 121 H CA 1.560 57.602 56.048 -0.010 0.000 1.327 121 H CB -0.467 29.296 29.762 0.001 0.000 1.383 121 H HN 0.504 nan 8.280 nan 0.000 0.508 122 R N 0.305 120.415 120.500 -0.650 0.000 2.119 122 R HA 0.122 4.462 4.340 0.000 0.000 0.222 122 R C 2.882 179.036 176.300 -0.244 0.000 1.088 122 R CA 0.640 56.505 56.100 -0.391 0.000 0.984 122 R CB 0.098 30.109 30.300 -0.483 0.000 0.884 122 R HN 0.274 nan 8.270 nan 0.000 0.447 123 L N 0.575 121.640 121.223 -0.263 0.000 2.093 123 L HA -0.170 4.170 4.340 0.000 0.000 0.208 123 L C 2.573 179.400 176.870 -0.073 0.000 1.085 123 L CA 1.392 56.114 54.840 -0.195 0.000 0.755 123 L CB -0.416 41.480 42.059 -0.271 0.000 0.904 123 L HN 0.321 nan 8.230 nan 0.000 0.435 124 E N 1.046 121.218 120.200 -0.046 0.000 2.106 124 E HA -0.187 4.163 4.350 0.000 0.000 0.192 124 E C 1.078 177.683 176.600 0.009 0.000 0.984 124 E CA 0.902 57.307 56.400 0.010 0.000 0.806 124 E CB 0.249 29.964 29.700 0.026 0.000 0.750 124 E HN 0.372 nan 8.360 nan 0.000 0.458 125 K N -0.379 120.013 120.400 -0.012 0.000 2.577 125 K HA 0.192 4.512 4.320 0.000 0.000 0.210 125 K C 0.759 177.352 176.600 -0.012 0.000 1.048 125 K CA 0.513 56.798 56.287 -0.003 0.000 1.188 125 K CB 0.614 33.116 32.500 0.004 0.000 0.910 125 K HN 0.253 nan 8.250 nan 0.000 0.483 126 G N 1.903 110.695 108.800 -0.013 0.000 2.160 126 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 126 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 126 G C -0.244 174.638 174.900 -0.029 0.000 1.008 126 G CA 0.307 45.403 45.100 -0.005 0.000 0.724 126 G HN 0.416 nan 8.290 nan 0.000 0.514 127 K N -0.451 119.905 120.400 -0.073 0.000 2.168 127 K HA 0.726 5.046 4.320 0.000 0.000 0.239 127 K C 0.645 177.143 176.600 -0.170 0.000 0.999 127 K CA -0.414 55.812 56.287 -0.102 0.000 0.900 127 K CB 2.322 34.754 32.500 -0.114 0.000 1.111 127 K HN 0.529 nan 8.250 nan 0.000 0.452 128 V N -1.425 118.381 119.914 -0.181 0.000 2.716 128 V HA 0.393 4.513 4.120 0.000 0.000 0.304 128 V C -2.563 173.310 176.094 -0.368 0.000 1.053 128 V CA -2.575 59.549 62.300 -0.292 0.000 0.984 128 V CB 0.815 32.533 31.823 -0.175 0.000 1.021 128 V HN 0.543 nan 8.190 nan 0.000 0.467 129 P HA 0.195 nan 4.420 nan 0.000 0.268 129 P C 0.784 177.935 177.300 -0.248 0.000 1.208 129 P CA 0.628 63.458 63.100 -0.450 0.000 0.777 129 P CB 0.699 32.040 31.700 -0.598 0.000 0.875 130 A N 2.455 125.183 122.820 -0.154 0.000 1.892 130 A HA -0.282 4.038 4.320 0.000 0.000 0.218 130 A C 2.180 179.726 177.584 -0.064 0.000 1.188 130 A CA 2.366 54.361 52.037 -0.071 0.000 0.631 130 A CB -2.005 16.993 19.000 -0.003 0.000 0.822 130 A HN 0.772 nan 8.150 nan 0.000 0.447 131 C N -1.458 117.806 119.300 -0.059 0.000 2.413 131 C HA -0.045 4.415 4.460 0.000 0.000 0.276 131 C C 2.409 177.360 174.990 -0.065 0.000 1.248 131 C CA 0.756 59.748 59.018 -0.043 0.000 1.742 131 C CB -1.783 25.944 27.740 -0.022 0.000 2.017 131 C HN 0.343 nan 8.230 nan 0.000 0.481 132 V N 1.438 121.292 119.914 -0.100 0.000 2.358 132 V HA -0.205 3.915 4.120 0.000 0.000 0.246 132 V C 2.786 178.838 176.094 -0.069 0.000 1.047 132 V CA 2.366 64.615 62.300 -0.085 0.000 1.035 132 V CB -0.866 30.878 31.823 -0.131 0.000 0.658 132 V HN 0.676 nan 8.190 nan 0.000 0.452 133 E N -0.045 120.107 120.200 -0.081 0.000 2.015 133 E HA -0.187 4.163 4.350 0.000 0.000 0.191 133 E C 1.214 177.770 176.600 -0.073 0.000 0.991 133 E CA 1.308 57.671 56.400 -0.061 0.000 0.802 133 E CB -0.096 29.568 29.700 -0.061 0.000 0.759 133 E HN 0.451 nan 8.360 nan 0.000 0.447 134 T N 0.415 114.925 114.554 -0.073 0.000 2.776 134 T HA 0.230 4.580 4.350 0.000 0.000 0.292 134 T C -1.309 173.325 174.700 -0.111 0.000 0.921 134 T CA -0.118 61.932 62.100 -0.083 0.000 1.038 134 T CB -0.281 68.554 68.868 -0.055 0.000 0.910 134 T HN 0.293 nan 8.240 nan 0.000 0.536 135 C N 8.858 128.049 119.300 -0.182 0.000 3.080 135 C HA 0.395 4.855 4.460 0.000 0.000 0.388 135 C C -1.908 172.839 174.990 -0.404 0.000 1.079 135 C CA -1.327 57.559 59.018 -0.219 0.000 1.289 135 C CB 0.681 28.322 27.740 -0.165 0.000 1.702 135 C HN 0.610 nan 8.230 nan 0.000 0.516 136 P HA -0.137 nan 4.420 nan 0.000 0.216 136 P C 1.589 178.650 177.300 -0.398 0.000 1.153 136 P CA 2.854 65.756 63.100 -0.330 0.000 0.858 136 P CB 0.006 31.609 31.700 -0.161 0.000 0.789 137 T N -5.659 108.753 114.554 -0.237 0.000 3.088 137 T HA -0.099 4.251 4.350 0.000 0.000 0.259 137 T C 0.354 175.108 174.700 0.090 0.000 1.122 137 T CA -0.076 61.989 62.100 -0.058 0.000 1.095 137 T CB -1.298 67.553 68.868 -0.030 0.000 0.930 137 T HN 0.098 nan 8.240 nan 0.000 0.508 138 Y N -0.452 119.845 120.300 -0.005 0.000 3.389 138 Y HA -0.289 4.261 4.550 0.000 0.000 0.213 138 Y C 1.910 177.816 175.900 0.010 0.000 1.272 138 Y CA -0.027 58.074 58.100 0.001 0.000 1.444 138 Y CB -2.921 35.539 38.460 0.001 0.000 1.445 138 Y HN 0.683 nan 8.280 nan 0.000 0.583 139 C N -1.133 118.225 119.300 0.097 0.000 2.634 139 C HA 0.236 4.696 4.460 0.000 0.000 0.268 139 C C 1.421 176.461 174.990 0.085 0.000 1.322 139 C CA 0.220 59.293 59.018 0.093 0.000 1.737 139 C CB -0.357 27.427 27.740 0.073 0.000 1.976 139 C HN 0.438 nan 8.230 nan 0.000 0.547 140 R N 2.262 122.802 120.500 0.066 0.000 2.428 140 R HA 0.623 4.963 4.340 0.000 0.000 0.294 140 R C -0.820 175.526 176.300 0.076 0.000 1.000 140 R CA 0.261 56.400 56.100 0.064 0.000 0.960 140 R CB 0.500 30.825 30.300 0.041 0.000 1.076 140 R HN 0.487 nan 8.270 nan 0.000 0.475 141 T N -0.431 114.173 114.554 0.083 0.000 2.903 141 T HA 0.657 5.007 4.350 0.000 0.000 0.299 141 T C -0.956 173.819 174.700 0.125 0.000 1.093 141 T CA -0.747 61.407 62.100 0.091 0.000 1.002 141 T CB 1.606 70.510 68.868 0.059 0.000 1.127 141 T HN 0.580 nan 8.240 nan 0.000 0.488 142 F N -0.183 119.721 119.950 -0.077 0.000 2.643 142 F HA 0.844 5.371 4.527 0.000 0.000 0.314 142 F C 0.131 175.891 175.800 -0.067 0.000 1.096 142 F CA 0.506 58.426 58.000 -0.133 0.000 0.953 142 F CB 1.888 40.753 39.000 -0.225 0.000 1.345 142 F HN 1.225 nan 8.300 nan 0.000 0.468 143 G N 2.048 110.368 108.800 -0.800 0.000 2.345 143 G HA2 0.245 4.205 3.960 0.000 0.000 0.285 143 G HA3 0.245 4.205 3.960 0.000 0.000 0.285 143 G C -2.319 172.390 174.900 -0.318 0.000 1.297 143 G CA -0.815 44.099 45.100 -0.311 0.000 0.875 143 G HN 0.693 nan 8.290 nan 0.000 0.506 144 D N -0.064 120.223 120.400 -0.190 0.000 2.280 144 D HA 0.429 5.069 4.640 0.000 0.000 0.243 144 D C 1.313 177.499 176.300 -0.191 0.000 1.129 144 D CA -0.680 53.156 54.000 -0.274 0.000 0.848 144 D CB 1.543 42.185 40.800 -0.263 0.000 1.107 144 D HN 0.177 nan 8.370 nan 0.000 0.471 145 L N 3.797 124.912 121.223 -0.180 0.000 2.201 145 L HA -0.036 4.304 4.340 0.000 0.000 0.212 145 L C 1.712 178.510 176.870 -0.119 0.000 1.105 145 L CA 1.593 56.352 54.840 -0.134 0.000 0.775 145 L CB -0.452 41.554 42.059 -0.089 0.000 0.913 145 L HN 0.581 nan 8.230 nan 0.000 0.440 146 E N -1.484 118.643 120.200 -0.122 0.000 2.435 146 E HA -0.064 4.286 4.350 0.000 0.000 0.195 146 E C 0.161 176.709 176.600 -0.086 0.000 1.029 146 E CA 0.086 56.428 56.400 -0.097 0.000 0.865 146 E CB 0.032 29.675 29.700 -0.095 0.000 0.833 146 E HN 0.314 nan 8.360 nan 0.000 0.510 147 D N 1.011 121.355 120.400 -0.093 0.000 2.317 147 D HA 0.086 4.726 4.640 0.000 0.000 0.234 147 D C -1.983 174.278 176.300 -0.065 0.000 1.112 147 D CA -2.804 51.153 54.000 -0.071 0.000 0.840 147 D CB 1.546 42.306 40.800 -0.067 0.000 1.078 147 D HN -0.252 nan 8.370 nan 0.000 0.486 148 P HA -0.074 nan 4.420 nan 0.000 0.226 148 P C 0.679 177.953 177.300 -0.044 0.000 1.146 148 P CA 0.701 63.770 63.100 -0.052 0.000 0.773 148 P CB 0.461 32.135 31.700 -0.043 0.000 0.772 149 E N -0.687 119.489 120.200 -0.039 0.000 2.364 149 E HA 0.033 4.383 4.350 0.000 0.000 0.196 149 E C 0.850 177.433 176.600 -0.028 0.000 0.990 149 E CA 0.266 56.648 56.400 -0.030 0.000 0.886 149 E CB -0.368 29.319 29.700 -0.023 0.000 0.866 149 E HN 0.266 nan 8.360 nan 0.000 0.493 150 S N 1.455 117.133 115.700 -0.036 0.000 2.573 150 S HA 0.064 4.534 4.470 0.000 0.000 0.277 150 S C -1.744 172.839 174.600 -0.028 0.000 1.346 150 S CA -0.940 57.242 58.200 -0.030 0.000 1.034 150 S CB 1.262 64.431 63.200 -0.051 0.000 0.879 150 S HN -0.198 nan 8.310 nan 0.000 0.528 151 P HA -0.088 nan 4.420 nan 0.000 0.216 151 P C 1.589 178.879 177.300 -0.017 0.000 1.150 151 P CA 0.935 64.035 63.100 0.000 0.000 0.837 151 P CB -0.418 31.301 31.700 0.032 0.000 0.786 152 V N 0.065 119.952 119.914 -0.044 0.000 2.358 152 V HA -0.197 3.923 4.120 0.000 0.000 0.246 152 V C 2.606 178.649 176.094 -0.085 0.000 1.047 152 V CA 1.949 64.212 62.300 -0.062 0.000 1.035 152 V CB -2.145 29.613 31.823 -0.108 0.000 0.658 152 V HN 0.079 nan 8.190 nan 0.000 0.452 153 A N 0.509 123.273 122.820 -0.094 0.000 1.908 153 A HA -0.203 4.117 4.320 0.000 0.000 0.218 153 A C 2.342 179.876 177.584 -0.083 0.000 1.181 153 A CA 1.941 53.916 52.037 -0.103 0.000 0.627 153 A CB -0.432 18.514 19.000 -0.091 0.000 0.818 153 A HN 0.515 nan 8.150 nan 0.000 0.445 154 K N -0.207 120.158 120.400 -0.058 0.000 2.001 154 K HA -0.061 4.259 4.320 0.000 0.000 0.208 154 K C 2.372 178.949 176.600 -0.038 0.000 1.048 154 K CA 1.241 57.503 56.287 -0.043 0.000 0.932 154 K CB -0.769 31.713 32.500 -0.029 0.000 0.715 154 K HN 0.426 nan 8.250 nan 0.000 0.437 155 A N 2.041 124.843 122.820 -0.030 0.000 1.892 155 A HA -0.175 4.145 4.320 0.000 0.000 0.218 155 A C 2.389 179.954 177.584 -0.031 0.000 1.188 155 A CA 1.523 53.550 52.037 -0.015 0.000 0.631 155 A CB -0.858 18.144 19.000 0.003 0.000 0.822 155 A HN 0.182 nan 8.150 nan 0.000 0.447 156 L N -0.958 120.222 121.223 -0.072 0.000 2.017 156 L HA -0.204 4.136 4.340 0.000 0.000 0.208 156 L C 2.641 179.459 176.870 -0.086 0.000 1.073 156 L CA 1.811 56.584 54.840 -0.112 0.000 0.745 156 L CB -0.394 41.529 42.059 -0.227 0.000 0.894 156 L HN 0.354 nan 8.230 nan 0.000 0.432 157 K N -0.231 120.122 120.400 -0.078 0.000 2.103 157 K HA -0.154 4.166 4.320 0.000 0.000 0.207 157 K C 1.864 178.441 176.600 -0.038 0.000 1.048 157 K CA 1.437 57.689 56.287 -0.059 0.000 0.930 157 K CB -0.156 32.313 32.500 -0.053 0.000 0.716 157 K HN 0.313 nan 8.250 nan 0.000 0.444 158 A N 0.654 123.457 122.820 -0.029 0.000 2.275 158 A HA 0.288 4.608 4.320 0.000 0.000 0.212 158 A C 0.693 178.274 177.584 -0.006 0.000 1.201 158 A CA 0.078 52.105 52.037 -0.016 0.000 0.843 158 A CB 0.031 19.024 19.000 -0.011 0.000 0.873 158 A HN 0.250 nan 8.150 nan 0.000 0.492 159 A N -0.083 122.733 122.820 -0.007 0.000 2.462 159 A HA 0.400 4.720 4.320 0.000 0.000 0.243 159 A C 0.908 178.498 177.584 0.010 0.000 1.076 159 A CA 0.207 52.249 52.037 0.009 0.000 0.773 159 A CB 0.264 19.272 19.000 0.013 0.000 1.010 159 A HN 0.317 nan 8.150 nan 0.000 0.493 160 E N 0.417 120.629 120.200 0.020 0.000 2.112 160 E HA -0.030 4.320 4.350 0.000 0.000 0.190 160 E C 0.783 177.398 176.600 0.025 0.000 0.979 160 E CA 1.375 57.787 56.400 0.020 0.000 0.814 160 E CB 0.089 29.803 29.700 0.023 0.000 0.762 160 E HN 0.745 nan 8.360 nan 0.000 0.460 161 R N -1.948 118.574 120.500 0.037 0.000 2.739 161 R HA 0.639 4.979 4.340 0.000 0.000 0.271 161 R C -1.493 174.847 176.300 0.066 0.000 1.010 161 R CA -0.914 55.213 56.100 0.045 0.000 0.897 161 R CB 1.522 31.851 30.300 0.049 0.000 1.236 161 R HN -0.155 nan 8.270 nan 0.000 0.466 162 V N 1.385 121.346 119.914 0.077 0.000 2.638 162 V HA 0.425 4.545 4.120 0.000 0.000 0.306 162 V C -1.126 175.065 176.094 0.162 0.000 1.052 162 V CA -0.598 61.775 62.300 0.121 0.000 0.885 162 V CB 1.912 33.780 31.823 0.076 0.000 0.999 162 V HN 0.882 nan 8.190 nan 0.000 0.424 163 D N 2.287 122.823 120.400 0.227 0.000 2.552 163 D HA 0.806 5.446 4.640 0.000 0.000 0.239 163 D C -1.286 175.180 176.300 0.277 0.000 1.139 163 D CA -0.435 53.700 54.000 0.226 0.000 0.914 163 D CB 2.809 43.719 40.800 0.183 0.000 1.461 163 D HN 0.387 nan 8.370 nan 0.000 0.462 164 V N 0.977 121.020 119.914 0.214 0.000 3.087 164 V HA 0.380 4.500 4.120 0.000 0.000 0.306 164 V C -1.113 175.081 176.094 0.167 0.000 1.187 164 V CA -0.747 61.629 62.300 0.126 0.000 0.999 164 V CB 2.167 34.014 31.823 0.041 0.000 1.049 164 V HN 0.428 nan 8.190 nan 0.000 0.431 165 L N 4.651 125.971 121.223 0.162 0.000 2.417 165 L HA 0.521 4.861 4.340 0.000 0.000 0.268 165 L C 0.792 177.862 176.870 0.332 0.000 1.158 165 L CA -0.475 54.518 54.840 0.255 0.000 0.819 165 L CB 0.387 42.636 42.059 0.317 0.000 1.112 165 L HN 0.641 nan 8.230 nan 0.000 0.458 166 R N 1.502 122.166 120.500 0.273 0.000 2.747 166 R HA -0.174 4.166 4.340 0.000 0.000 0.236 166 R C -1.842 174.566 176.300 0.180 0.000 0.819 166 R CA 0.067 56.277 56.100 0.184 0.000 0.575 166 R CB -1.116 29.242 30.300 0.098 0.000 1.219 166 R HN 0.549 nan 8.270 nan 0.000 0.518 167 P HA -0.180 nan 4.420 nan 0.000 0.223 167 P C 1.099 178.450 177.300 0.086 0.000 1.151 167 P CA 1.225 64.392 63.100 0.111 0.000 0.787 167 P CB 0.119 31.876 31.700 0.096 0.000 0.788 168 E N -0.560 119.681 120.200 0.069 0.000 2.482 168 E HA -0.063 4.287 4.350 0.000 0.000 0.196 168 E C 0.733 177.355 176.600 0.037 0.000 1.047 168 E CA 0.517 56.944 56.400 0.046 0.000 0.869 168 E CB -0.363 29.358 29.700 0.034 0.000 0.836 168 E HN 0.277 nan 8.360 nan 0.000 0.520 169 Q N 0.196 120.021 119.800 0.043 0.000 2.272 169 Q HA 0.438 4.778 4.340 0.000 0.000 0.192 169 Q C 0.544 176.574 176.000 0.050 0.000 1.059 169 Q CA 0.410 56.228 55.803 0.025 0.000 1.084 169 Q CB 0.786 29.526 28.738 0.003 0.000 1.139 169 Q HN 0.281 nan 8.270 nan 0.000 0.593 170 G N -0.314 108.515 108.800 0.048 0.000 4.757 170 G HA2 0.142 4.102 3.960 0.000 0.000 0.303 170 G HA3 0.142 4.102 3.960 0.000 0.000 0.303 170 G C 0.693 175.630 174.900 0.061 0.000 1.318 170 G CA 0.117 45.248 45.100 0.053 0.000 1.020 170 G HN 0.610 nan 8.290 nan 0.000 0.589 171 T N -2.166 112.440 114.554 0.087 0.000 3.088 171 T HA 0.074 4.424 4.350 0.000 0.000 0.259 171 T C 1.204 175.935 174.700 0.052 0.000 1.122 171 T CA -0.084 62.066 62.100 0.084 0.000 1.095 171 T CB -0.109 68.851 68.868 0.154 0.000 0.930 171 T HN 0.365 nan 8.240 nan 0.000 0.508 172 R N 0.989 121.519 120.500 0.050 0.000 3.079 172 R HA -0.092 4.248 4.340 0.000 0.000 0.254 172 R C -2.668 173.611 176.300 -0.034 0.000 0.900 172 R CA -0.080 56.040 56.100 0.033 0.000 0.641 172 R CB -1.627 28.706 30.300 0.055 0.000 1.307 172 R HN 0.413 nan 8.270 nan 0.000 0.477 173 P HA -0.030 nan 4.420 nan 0.000 0.268 173 P C 0.015 177.044 177.300 -0.452 0.000 1.208 173 P CA 0.243 63.159 63.100 -0.306 0.000 0.777 173 P CB 0.529 31.975 31.700 -0.423 0.000 0.875 174 K N 1.462 121.623 120.400 -0.399 0.000 2.861 174 K HA 0.264 4.584 4.320 0.000 0.000 0.210 174 K C -0.706 175.625 176.600 -0.447 0.000 1.112 174 K CA -0.355 55.711 56.287 -0.369 0.000 1.076 174 K CB 0.261 32.805 32.500 0.074 0.000 0.853 174 K HN 0.218 nan 8.250 nan 0.000 0.463 175 L N 0.544 121.290 121.223 -0.795 0.000 2.406 175 L HA 0.509 4.849 4.340 0.000 0.000 0.270 175 L C -1.615 174.725 176.870 -0.884 0.000 0.982 175 L CA -0.744 53.766 54.840 -0.550 0.000 0.843 175 L CB 0.465 42.319 42.059 -0.342 0.000 1.225 175 L HN -0.038 nan 8.230 nan 0.000 0.412 176 F N 4.767 124.556 119.950 -0.268 0.000 2.436 176 F HA 0.513 5.040 4.527 0.000 0.000 0.340 176 F C -0.481 175.161 175.800 -0.264 0.000 1.113 176 F CA -0.298 57.571 58.000 -0.220 0.000 1.022 176 F CB 1.379 40.325 39.000 -0.089 0.000 1.128 176 F HN 0.342 nan 8.300 nan 0.000 0.466 177 Y N 3.755 124.152 120.300 0.161 0.000 2.328 177 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 177 Y C -0.123 175.842 175.900 0.109 0.000 1.008 177 Y CA -0.897 57.264 58.100 0.101 0.000 1.129 177 Y CB 1.053 39.547 38.460 0.057 0.000 1.185 177 Y HN 0.294 nan 8.280 nan 0.000 0.476 178 L N 2.989 124.367 121.223 0.259 0.000 2.334 178 L HA 0.374 4.714 4.340 0.000 0.000 0.275 178 L C 0.099 177.048 176.870 0.132 0.000 1.036 178 L CA -1.058 53.879 54.840 0.162 0.000 0.807 178 L CB 0.979 43.108 42.059 0.116 0.000 1.231 178 L HN 0.778 nan 8.230 nan 0.000 0.438 179 N N 0.618 119.375 118.700 0.094 0.000 2.707 179 N HA -0.196 4.544 4.740 0.000 0.000 0.253 179 N C 0.021 175.570 175.510 0.064 0.000 0.998 179 N CA 0.350 53.443 53.050 0.070 0.000 0.751 179 N CB -0.845 37.679 38.487 0.062 0.000 0.920 179 N HN 0.808 nan 8.380 nan 0.000 0.539 180 A N 0.671 123.527 122.820 0.060 0.000 2.587 180 A HA 0.069 4.389 4.320 0.000 0.000 0.235 180 A C -0.090 177.504 177.584 0.016 0.000 1.044 180 A CA -0.587 51.465 52.037 0.024 0.000 0.754 180 A CB 0.318 19.322 19.000 0.006 0.000 0.968 180 A HN 0.251 nan 8.150 nan 0.000 0.509 181 P HA -0.085 nan 4.420 nan 0.000 0.215 181 P C 0.799 178.094 177.300 -0.009 0.000 1.153 181 P CA 1.237 64.339 63.100 0.003 0.000 0.853 181 P CB 0.018 31.713 31.700 -0.007 0.000 0.788 182 S N -0.674 115.011 115.700 -0.025 0.000 2.537 182 S HA 0.156 4.626 4.470 0.000 0.000 0.275 182 S C 1.231 175.825 174.600 -0.010 0.000 1.272 182 S CA -0.569 57.617 58.200 -0.024 0.000 1.050 182 S CB 0.500 63.676 63.200 -0.040 0.000 0.961 182 S HN -0.083 nan 8.310 nan 0.000 0.496 183 K N 3.077 123.475 120.400 -0.004 0.000 2.152 183 K HA -0.094 4.226 4.320 0.000 0.000 0.206 183 K C 1.372 177.975 176.600 0.004 0.000 1.048 183 K CA 1.383 57.672 56.287 0.003 0.000 0.933 183 K CB -0.037 32.466 32.500 0.004 0.000 0.721 183 K HN 0.562 nan 8.250 nan 0.000 0.447 184 K N -0.044 120.355 120.400 -0.002 0.000 2.444 184 K HA 0.065 4.385 4.320 0.000 0.000 0.193 184 K C 0.583 177.183 176.600 0.001 0.000 1.024 184 K CA 0.229 56.516 56.287 0.000 0.000 1.077 184 K CB 0.699 33.196 32.500 -0.005 0.000 0.833 184 K HN 0.307 nan 8.250 nan 0.000 0.517 185 G N 1.139 109.939 108.800 -0.001 0.000 2.582 185 G HA2 -0.229 3.731 3.960 0.000 0.000 0.222 185 G HA3 -0.229 3.731 3.960 0.000 0.000 0.222 185 G C -0.755 174.133 174.900 -0.021 0.000 1.311 185 G CA -1.052 44.049 45.100 0.002 0.000 0.915 185 G HN 0.069 nan 8.290 nan 0.000 0.528 186 L N 0.711 121.921 121.223 -0.021 0.000 2.525 186 L HA 0.267 4.607 4.340 0.000 0.000 0.278 186 L C 1.575 178.414 176.870 -0.051 0.000 1.218 186 L CA 0.171 54.972 54.840 -0.064 0.000 0.878 186 L CB 0.183 42.205 42.059 -0.063 0.000 1.127 186 L HN 0.663 nan 8.230 nan 0.000 0.492 187 T N 4.022 118.530 114.554 -0.077 0.000 2.916 187 T HA 0.235 4.585 4.350 0.000 0.000 0.303 187 T C 0.188 174.862 174.700 -0.044 0.000 1.025 187 T CA 0.016 62.075 62.100 -0.068 0.000 1.142 187 T CB 0.158 68.969 68.868 -0.095 0.000 0.947 187 T HN 0.477 nan 8.240 nan 0.000 0.544 188 R N 1.918 122.397 120.500 -0.035 0.000 2.807 188 R HA 0.292 4.632 4.340 0.000 0.000 0.276 188 R C 1.168 177.447 176.300 -0.035 0.000 0.979 188 R CA -0.827 55.261 56.100 -0.020 0.000 0.928 188 R CB 1.277 31.573 30.300 -0.007 0.000 1.191 188 R HN 0.716 nan 8.270 nan 0.000 0.471 189 E N 0.840 121.023 120.200 -0.028 0.000 2.150 189 E HA -0.155 4.195 4.350 0.000 0.000 0.193 189 E C 1.070 177.643 176.600 -0.044 0.000 0.985 189 E CA 1.717 58.091 56.400 -0.044 0.000 0.814 189 E CB 0.215 29.897 29.700 -0.029 0.000 0.752 189 E HN 0.653 nan 8.360 nan 0.000 0.466 190 S N 0.712 116.397 115.700 -0.026 0.000 2.419 190 S HA -0.124 4.346 4.470 0.000 0.000 0.233 190 S C 1.359 175.946 174.600 -0.023 0.000 1.016 190 S CA 0.911 59.100 58.200 -0.018 0.000 0.974 190 S CB -0.131 63.064 63.200 -0.008 0.000 0.786 190 S HN 0.274 nan 8.310 nan 0.000 0.492 191 E N 1.289 121.469 120.200 -0.033 0.000 2.476 191 E HA 0.252 4.602 4.350 0.000 0.000 0.191 191 E C 0.303 176.868 176.600 -0.058 0.000 1.064 191 E CA -0.040 56.339 56.400 -0.034 0.000 0.866 191 E CB -0.142 29.539 29.700 -0.033 0.000 0.952 191 E HN 0.414 nan 8.360 nan 0.000 0.492 192 V N 0.377 120.237 119.914 -0.089 0.000 3.234 192 V HA 0.107 4.227 4.120 0.000 0.000 0.317 192 V C 0.196 176.224 176.094 -0.109 0.000 1.081 192 V CA -0.871 61.323 62.300 -0.177 0.000 1.037 192 V CB 0.386 32.036 31.823 -0.290 0.000 1.148 192 V HN 0.353 nan 8.190 nan 0.000 0.453 193 H N 1.043 120.104 119.070 -0.016 0.000 1.615 193 H HA 0.023 4.579 4.556 0.000 0.000 0.306 193 H C 0.366 175.688 175.328 -0.010 0.000 0.738 193 H CA 1.208 57.248 56.048 -0.013 0.000 1.038 193 H CB -0.906 28.848 29.762 -0.013 0.000 1.431 193 H HN 1.100 nan 8.280 nan 0.000 0.228 194 H N 0.000 119.140 119.070 0.116 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