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 2vpz_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 0.000 176.223 176.300 -0.128 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 P HA 0.353 nan 4.420 nan 0.000 0.277 2 P C -0.866 176.229 177.300 -0.340 0.000 1.276 2 P CA -0.103 62.784 63.100 -0.355 0.000 0.788 2 P CB 0.504 31.795 31.700 -0.682 0.000 1.114 3 R N 0.719 121.030 120.500 -0.315 0.000 2.352 3 R HA 0.304 4.644 4.340 0.000 0.000 0.304 3 R C -0.675 175.510 176.300 -0.191 0.000 1.104 3 R CA -0.483 55.515 56.100 -0.170 0.000 0.991 3 R CB 0.289 30.547 30.300 -0.069 0.000 1.140 3 R HN 0.544 nan 8.270 nan 0.000 0.540 4 Y N 1.378 121.663 120.300 -0.024 0.000 2.526 4 Y HA 0.250 4.800 4.550 0.000 0.000 0.330 4 Y C 0.894 176.745 175.900 -0.082 0.000 1.156 4 Y CA 0.140 58.157 58.100 -0.138 0.000 1.419 4 Y CB 1.013 39.459 38.460 -0.023 0.000 1.250 4 Y HN 0.556 nan 8.280 nan 0.000 0.540 5 A N 3.605 126.309 122.820 -0.193 0.000 2.593 5 A HA 0.839 5.159 4.320 0.000 0.000 0.290 5 A C -1.596 175.791 177.584 -0.328 0.000 1.126 5 A CA -0.923 51.080 52.037 -0.056 0.000 0.695 5 A CB 1.891 21.000 19.000 0.182 0.000 1.290 5 A HN 0.695 nan 8.150 nan 0.000 0.414 6 M N 0.551 120.160 119.600 0.015 0.000 2.386 6 M HA 0.743 5.223 4.480 0.000 0.000 0.293 6 M C -0.998 175.364 176.300 0.103 0.000 1.120 6 M CA -0.010 55.315 55.300 0.041 0.000 0.909 6 M CB 2.085 34.761 32.600 0.127 0.000 1.661 6 M HN 1.521 nan 8.290 nan 0.000 0.452 7 A N 5.792 128.663 122.820 0.085 0.000 2.356 7 A HA 0.883 5.203 4.320 0.000 0.000 0.310 7 A C -1.368 176.259 177.584 0.071 0.000 1.075 7 A CA -0.641 51.453 52.037 0.096 0.000 0.746 7 A CB 0.859 19.914 19.000 0.091 0.000 1.221 7 A HN 0.857 nan 8.150 nan 0.000 0.443 8 I N 1.920 122.534 120.570 0.073 0.000 2.436 8 I HA 0.256 4.426 4.170 0.000 0.000 0.289 8 I C -0.967 175.251 176.117 0.167 0.000 1.010 8 I CA -0.709 60.661 61.300 0.118 0.000 1.098 8 I CB 2.040 40.131 38.000 0.151 0.000 1.266 8 I HN 0.573 nan 8.210 nan 0.000 0.434 9 D N 6.413 126.892 120.400 0.132 0.000 2.316 9 D HA 0.246 4.886 4.640 0.000 0.000 0.245 9 D C 0.617 176.995 176.300 0.130 0.000 1.171 9 D CA -0.006 54.067 54.000 0.122 0.000 0.856 9 D CB 1.470 42.325 40.800 0.092 0.000 1.090 9 D HN 0.467 nan 8.370 nan 0.000 0.476 10 L N 2.756 124.061 121.223 0.137 0.000 2.558 10 L HA -0.027 4.313 4.340 0.000 0.000 0.225 10 L C 2.181 179.119 176.870 0.114 0.000 1.128 10 L CA 0.198 55.112 54.840 0.124 0.000 0.868 10 L CB -0.084 42.027 42.059 0.085 0.000 1.006 10 L HN 0.352 nan 8.230 nan 0.000 0.454 11 S N -0.325 115.432 115.700 0.095 0.000 2.470 11 S HA 0.034 4.504 4.470 0.000 0.000 0.225 11 S C 1.657 176.304 174.600 0.078 0.000 1.006 11 S CA 0.378 58.628 58.200 0.083 0.000 0.934 11 S CB 0.028 63.267 63.200 0.065 0.000 0.778 11 S HN 0.430 nan 8.310 nan 0.000 0.517 12 L N 0.437 121.704 121.223 0.073 0.000 2.470 12 L HA 0.355 4.695 4.340 0.000 0.000 0.219 12 L C 1.351 178.234 176.870 0.021 0.000 1.071 12 L CA -0.401 54.470 54.840 0.051 0.000 0.850 12 L CB -0.275 41.821 42.059 0.062 0.000 1.040 12 L HN 0.332 nan 8.230 nan 0.000 0.475 13 C N 1.787 121.112 119.300 0.041 0.000 2.633 13 C HA 0.123 4.583 4.460 0.000 0.000 0.415 13 C C 1.833 176.726 174.990 -0.163 0.000 1.393 13 C CA -0.092 58.925 59.018 -0.003 0.000 1.700 13 C CB 0.196 27.983 27.740 0.078 0.000 2.541 13 C HN 0.362 nan 8.230 nan 0.000 0.603 14 V N 3.920 123.632 119.914 -0.336 0.000 3.380 14 V HA 0.452 4.572 4.120 0.000 0.000 0.307 14 V C 1.247 176.797 176.094 -0.906 0.000 1.434 14 V CA 0.721 62.559 62.300 -0.770 0.000 1.075 14 V CB -0.479 31.078 31.823 -0.444 0.000 0.954 14 V HN 1.657 nan 8.190 nan 0.000 0.444 15 G N 1.587 110.131 108.800 -0.427 0.000 2.249 15 G HA2 -0.304 3.656 3.960 0.000 0.000 0.273 15 G HA3 -0.304 3.656 3.960 0.000 0.000 0.273 15 G C 0.266 175.112 174.900 -0.091 0.000 1.036 15 G CA 0.312 45.334 45.100 -0.130 0.000 0.824 15 G HN 1.675 nan 8.290 nan 0.000 0.504 16 C N -0.782 118.449 119.300 -0.115 0.000 2.289 16 C HA 0.790 5.250 4.460 0.000 0.000 0.340 16 C C 1.568 176.537 174.990 -0.036 0.000 1.152 16 C CA -0.665 58.309 59.018 -0.072 0.000 1.650 16 C CB 0.096 27.783 27.740 -0.088 0.000 2.203 16 C HN 1.674 nan 8.230 nan 0.000 0.511 17 A N 3.159 125.975 122.820 -0.007 0.000 2.510 17 A HA 0.378 4.698 4.320 0.000 0.000 0.232 17 A C 1.865 179.454 177.584 0.008 0.000 1.715 17 A CA 0.783 52.826 52.037 0.011 0.000 1.612 17 A CB -0.856 18.164 19.000 0.033 0.000 0.795 17 A HN 1.518 nan 8.150 nan 0.000 0.637 18 A N -0.139 122.673 122.820 -0.014 0.000 1.877 18 A HA -0.230 4.090 4.320 0.000 0.000 0.216 18 A C 2.404 179.984 177.584 -0.005 0.000 1.186 18 A CA 1.840 53.866 52.037 -0.017 0.000 0.620 18 A CB -1.465 17.508 19.000 -0.044 0.000 0.822 18 A HN 1.358 nan 8.150 nan 0.000 0.443 19 C N -1.117 118.179 119.300 -0.007 0.000 2.413 19 C HA 0.155 4.615 4.460 0.000 0.000 0.276 19 C C 2.895 177.906 174.990 0.034 0.000 1.248 19 C CA 0.593 59.612 59.018 0.002 0.000 1.742 19 C CB -1.569 26.169 27.740 -0.003 0.000 2.017 19 C HN 0.688 nan 8.230 nan 0.000 0.481 20 A N 1.034 123.884 122.820 0.050 0.000 1.933 20 A HA 0.017 4.337 4.320 0.000 0.000 0.218 20 A C 2.403 180.055 177.584 0.113 0.000 1.175 20 A CA 2.302 54.399 52.037 0.100 0.000 0.628 20 A CB -0.800 18.266 19.000 0.110 0.000 0.814 20 A HN 0.542 nan 8.150 nan 0.000 0.444 21 V N -0.353 119.608 119.914 0.078 0.000 2.379 21 V HA -0.141 3.979 4.120 0.000 0.000 0.245 21 V C 3.010 179.135 176.094 0.051 0.000 1.044 21 V CA 1.587 63.928 62.300 0.069 0.000 1.036 21 V CB -1.237 30.614 31.823 0.047 0.000 0.664 21 V HN 0.590 nan 8.190 nan 0.000 0.453 22 A N -0.558 122.284 122.820 0.036 0.000 1.883 22 A HA -0.313 4.007 4.320 0.000 0.000 0.217 22 A C 2.457 180.067 177.584 0.044 0.000 1.186 22 A CA 2.257 54.310 52.037 0.027 0.000 0.624 22 A CB -1.238 17.766 19.000 0.007 0.000 0.822 22 A HN 0.620 nan 8.150 nan 0.000 0.444 23 C N -0.597 118.739 119.300 0.060 0.000 2.436 23 C HA -0.091 4.369 4.460 0.000 0.000 0.277 23 C C 2.633 177.674 174.990 0.085 0.000 1.241 23 C CA 1.640 60.708 59.018 0.084 0.000 1.721 23 C CB -1.025 26.779 27.740 0.107 0.000 2.043 23 C HN 0.537 nan 8.230 nan 0.000 0.472 24 K N 0.229 120.679 120.400 0.085 0.000 2.107 24 K HA -0.186 4.134 4.320 0.000 0.000 0.211 24 K C 2.054 178.671 176.600 0.029 0.000 1.049 24 K CA 1.856 58.174 56.287 0.052 0.000 0.927 24 K CB -0.461 32.071 32.500 0.052 0.000 0.714 24 K HN 0.549 nan 8.250 nan 0.000 0.452 25 M N -0.241 119.379 119.600 0.034 0.000 2.115 25 M HA -0.101 4.379 4.480 0.000 0.000 0.261 25 M C 2.184 178.499 176.300 0.026 0.000 1.079 25 M CA 1.301 56.615 55.300 0.023 0.000 1.143 25 M CB -0.997 31.615 32.600 0.021 0.000 1.332 25 M HN 0.068 nan 8.290 nan 0.000 0.421 26 E N 1.218 121.442 120.200 0.041 0.000 2.085 26 E HA -0.195 4.155 4.350 0.000 0.000 0.194 26 E C 1.151 177.770 176.600 0.032 0.000 0.994 26 E CA 1.897 58.329 56.400 0.054 0.000 0.801 26 E CB -0.201 29.554 29.700 0.092 0.000 0.743 26 E HN 0.595 nan 8.360 nan 0.000 0.453 27 N N -0.090 118.639 118.700 0.048 0.000 2.280 27 N HA 0.071 4.811 4.740 0.000 0.000 0.192 27 N C -0.678 174.857 175.510 0.043 0.000 1.109 27 N CA 0.485 53.558 53.050 0.038 0.000 0.855 27 N CB 0.408 38.957 38.487 0.102 0.000 0.974 27 N HN 0.154 nan 8.380 nan 0.000 0.482 28 E N -0.576 119.640 120.200 0.026 0.000 2.660 28 E HA -0.186 4.164 4.350 0.000 0.000 0.260 28 E C -0.734 175.870 176.600 0.008 0.000 1.122 28 E CA 0.026 56.437 56.400 0.018 0.000 0.755 28 E CB -1.741 27.976 29.700 0.028 0.000 1.345 28 E HN 0.108 nan 8.360 nan 0.000 0.421 29 V N 2.090 122.002 119.914 -0.003 0.000 2.506 29 V HA -0.014 4.106 4.120 0.000 0.000 0.296 29 V C -0.850 175.119 176.094 -0.208 0.000 1.004 29 V CA -0.108 62.146 62.300 -0.075 0.000 1.150 29 V CB -0.460 31.317 31.823 -0.077 0.000 0.911 29 V HN 0.133 nan 8.190 nan 0.000 0.476 30 P HA 0.112 nan 4.420 nan 0.000 0.270 30 P C -2.080 174.998 177.300 -0.369 0.000 1.227 30 P CA -1.256 61.653 63.100 -0.319 0.000 0.788 30 P CB 0.011 31.472 31.700 -0.398 0.000 0.926 31 P HA -0.183 nan 4.420 nan 0.000 0.212 31 P C 1.524 178.579 177.300 -0.409 0.000 1.174 31 P CA 2.269 65.193 63.100 -0.292 0.000 0.934 31 P CB -0.715 30.878 31.700 -0.177 0.000 0.791 32 G N -1.331 107.266 108.800 -0.338 0.000 2.882 32 G HA2 0.172 4.132 3.960 0.000 0.000 0.206 32 G HA3 0.172 4.132 3.960 0.000 0.000 0.206 32 G C 0.296 174.920 174.900 -0.461 0.000 1.155 32 G CA 0.345 45.251 45.100 -0.324 0.000 0.800 32 G HN 0.386 nan 8.290 nan 0.000 0.524 33 V N -3.891 115.541 119.914 -0.803 0.000 3.102 33 V HA 0.939 5.059 4.120 0.000 0.000 0.312 33 V C -1.297 174.048 176.094 -1.248 0.000 1.135 33 V CA -1.935 59.817 62.300 -0.913 0.000 1.022 33 V CB 1.917 33.039 31.823 -1.169 0.000 1.056 33 V HN -0.035 nan 8.190 nan 0.000 0.436 34 F N 0.085 119.795 119.950 -0.400 0.000 2.588 34 F HA 0.521 5.048 4.527 0.000 0.000 0.314 34 F C 0.779 176.728 175.800 0.248 0.000 1.134 34 F CA -0.614 57.357 58.000 -0.047 0.000 0.961 34 F CB 2.000 41.060 39.000 0.100 0.000 1.239 34 F HN 0.534 nan 8.300 nan 0.000 0.448 35 N N 0.994 119.975 118.700 0.467 0.000 2.416 35 N HA 0.072 4.812 4.740 0.000 0.000 0.177 35 N C -0.693 175.069 175.510 0.420 0.000 1.036 35 N CA 0.386 53.730 53.050 0.489 0.000 0.901 35 N CB 0.609 39.294 38.487 0.331 0.000 0.976 35 N HN 0.258 nan 8.380 nan 0.000 0.444 36 L N 0.431 121.909 121.223 0.425 0.000 2.455 36 L HA 0.456 4.796 4.340 0.000 0.000 0.264 36 L C -1.885 175.187 176.870 0.336 0.000 0.968 36 L CA -0.910 54.029 54.840 0.166 0.000 0.827 36 L CB 0.852 42.966 42.059 0.091 0.000 1.317 36 L HN 0.156 nan 8.230 nan 0.000 0.407 37 W N 4.355 125.678 121.300 0.038 0.000 3.042 37 W HA 0.850 5.510 4.660 0.000 0.000 0.342 37 W C -1.806 174.705 176.519 -0.013 0.000 1.240 37 W CA -1.037 56.268 57.345 -0.066 0.000 1.166 37 W CB 0.837 30.192 29.460 -0.175 0.000 1.469 37 W HN 0.307 nan 8.180 nan 0.000 0.579 38 I N 2.658 123.322 120.570 0.157 0.000 2.433 38 I HA 0.470 4.640 4.170 0.000 0.000 0.292 38 I C -0.186 176.028 176.117 0.163 0.000 1.001 38 I CA -1.183 60.172 61.300 0.091 0.000 1.119 38 I CB 1.357 39.408 38.000 0.086 0.000 1.289 38 I HN 0.728 nan 8.210 nan 0.000 0.438 39 R N 4.647 125.226 120.500 0.131 0.000 2.532 39 R HA 0.563 4.903 4.340 0.000 0.000 0.295 39 R C -0.787 175.539 176.300 0.044 0.000 0.968 39 R CA -0.436 55.732 56.100 0.113 0.000 0.916 39 R CB 1.916 32.293 30.300 0.127 0.000 1.124 39 R HN 0.816 nan 8.270 nan 0.000 0.463 40 E N 4.066 124.269 120.200 0.005 0.000 2.246 40 E HA 0.333 4.683 4.350 0.000 0.000 0.266 40 E C -1.450 175.071 176.600 -0.132 0.000 0.880 40 E CA -0.763 55.586 56.400 -0.086 0.000 0.762 40 E CB 1.521 31.217 29.700 -0.008 0.000 1.180 40 E HN 0.504 nan 8.360 nan 0.000 0.416 41 R N 2.814 123.189 120.500 -0.207 0.000 2.621 41 R HA 0.208 4.548 4.340 0.000 0.000 0.284 41 R C -1.041 175.135 176.300 -0.207 0.000 0.998 41 R CA -0.728 55.269 56.100 -0.172 0.000 0.895 41 R CB 1.838 32.056 30.300 -0.136 0.000 1.195 41 R HN 0.722 nan 8.270 nan 0.000 0.450 42 E N 2.177 122.280 120.200 -0.163 0.000 2.214 42 E HA 0.461 4.811 4.350 0.000 0.000 0.274 42 E C -1.121 175.406 176.600 -0.121 0.000 0.977 42 E CA -0.836 55.474 56.400 -0.151 0.000 0.827 42 E CB 1.947 31.573 29.700 -0.124 0.000 1.130 42 E HN 0.116 nan 8.360 nan 0.000 0.394 43 V N 1.709 121.559 119.914 -0.107 0.000 2.447 43 V HA 0.648 4.768 4.120 0.000 0.000 0.292 43 V C 0.299 176.355 176.094 -0.064 0.000 1.021 43 V CA 0.092 62.343 62.300 -0.083 0.000 0.850 43 V CB 0.468 32.246 31.823 -0.076 0.000 1.005 43 V HN 1.099 nan 8.190 nan 0.000 0.426 44 G N 3.870 112.637 108.800 -0.054 0.000 2.662 44 G HA2 -0.082 3.878 3.960 0.000 0.000 0.686 44 G HA3 -0.082 3.878 3.960 0.000 0.000 0.686 44 G C -0.639 174.229 174.900 -0.053 0.000 1.271 44 G CA -0.685 44.392 45.100 -0.040 0.000 0.816 44 G HN 0.620 nan 8.290 nan 0.000 0.608 45 E N -0.718 119.463 120.200 -0.031 0.000 2.622 45 E HA 0.345 4.695 4.350 0.000 0.000 0.255 45 E C 1.315 177.901 176.600 -0.024 0.000 1.313 45 E CA -0.279 56.095 56.400 -0.043 0.000 1.011 45 E CB 0.371 30.094 29.700 0.039 0.000 1.173 45 E HN 0.493 nan 8.360 nan 0.000 0.601 46 Y N 0.599 120.899 120.300 0.001 0.000 2.100 46 Y HA -0.260 4.290 4.550 0.000 0.000 0.267 46 Y C 0.020 175.922 175.900 0.002 0.000 1.250 46 Y CA 2.142 60.243 58.100 0.002 0.000 1.105 46 Y CB -1.506 36.956 38.460 0.003 0.000 0.924 46 Y HN 0.531 nan 8.280 nan 0.000 0.508 47 P HA 0.177 nan 4.420 nan 0.000 0.268 47 P C -0.993 176.344 177.300 0.062 0.000 1.329 47 P CA 0.588 63.751 63.100 0.104 0.000 0.899 47 P CB 0.548 32.297 31.700 0.081 0.000 1.378 48 N N 0.519 119.251 118.700 0.053 0.000 2.805 48 N HA 0.133 4.873 4.740 0.000 0.000 0.216 48 N C -1.567 173.949 175.510 0.008 0.000 1.447 48 N CA -0.234 52.832 53.050 0.027 0.000 0.785 48 N CB 0.515 39.016 38.487 0.023 0.000 1.458 48 N HN -0.026 nan 8.380 nan 0.000 0.547 49 L N 1.324 122.548 121.223 0.003 0.000 2.277 49 L HA 0.544 4.884 4.340 0.000 0.000 0.284 49 L C -0.715 176.139 176.870 -0.027 0.000 1.028 49 L CA -0.787 54.039 54.840 -0.023 0.000 0.835 49 L CB 1.374 43.415 42.059 -0.030 0.000 1.215 49 L HN 0.022 nan 8.230 nan 0.000 0.425 50 V N 5.380 125.267 119.914 -0.046 0.000 2.581 50 V HA 0.617 4.737 4.120 0.000 0.000 0.303 50 V C -0.447 175.581 176.094 -0.110 0.000 1.041 50 V CA -0.732 61.534 62.300 -0.056 0.000 0.907 50 V CB 2.239 34.033 31.823 -0.048 0.000 0.994 50 V HN 0.387 nan 8.190 nan 0.000 0.442 51 V N 3.725 123.549 119.914 -0.150 0.000 2.487 51 V HA 0.455 4.575 4.120 0.000 0.000 0.298 51 V C -0.216 175.605 176.094 -0.455 0.000 1.028 51 V CA -0.602 61.499 62.300 -0.332 0.000 0.860 51 V CB 1.758 33.330 31.823 -0.419 0.000 0.991 51 V HN 0.950 nan 8.190 nan 0.000 0.427 52 E N 4.281 124.197 120.200 -0.473 0.000 2.133 52 E HA 0.516 4.866 4.350 0.000 0.000 0.274 52 E C -1.711 174.596 176.600 -0.488 0.000 0.930 52 E CA -0.534 55.648 56.400 -0.363 0.000 0.770 52 E CB 1.079 30.654 29.700 -0.209 0.000 1.104 52 E HN 0.528 nan 8.360 nan 0.000 0.403 53 F N 3.807 123.727 119.950 -0.049 0.000 2.427 53 F HA 0.461 4.988 4.527 0.000 0.000 0.346 53 F C 0.613 176.376 175.800 -0.063 0.000 1.120 53 F CA -0.817 57.160 58.000 -0.039 0.000 1.033 53 F CB 1.377 40.364 39.000 -0.020 0.000 1.126 53 F HN 0.222 nan 8.300 nan 0.000 0.462 54 R N 4.491 125.036 120.500 0.076 0.000 2.539 54 R HA 0.378 4.718 4.340 0.000 0.000 0.295 54 R C -3.154 173.149 176.300 0.005 0.000 1.138 54 R CA -1.901 54.183 56.100 -0.026 0.000 0.936 54 R CB 2.051 32.242 30.300 -0.182 0.000 1.182 54 R HN 0.246 nan 8.270 nan 0.000 0.459 55 P HA 0.189 nan 4.420 nan 0.000 0.275 55 P C -1.191 176.030 177.300 -0.131 0.000 1.227 55 P CA -0.135 62.938 63.100 -0.044 0.000 0.781 55 P CB 0.982 32.680 31.700 -0.003 0.000 0.906 56 E N 1.728 121.606 120.200 -0.536 0.000 2.234 56 E HA 0.412 4.762 4.350 0.000 0.000 0.266 56 E C -0.504 175.345 176.600 -1.252 0.000 0.877 56 E CA -0.626 55.318 56.400 -0.760 0.000 0.758 56 E CB 1.843 31.126 29.700 -0.695 0.000 1.170 56 E HN 0.458 nan 8.360 nan 0.000 0.415 57 Q N 0.767 120.174 119.800 -0.655 0.000 2.756 57 Q HA 0.319 4.659 4.340 0.000 0.000 0.295 57 Q C -0.757 175.133 176.000 -0.183 0.000 0.903 57 Q CA -1.026 54.526 55.803 -0.419 0.000 0.768 57 Q CB 0.859 29.469 28.738 -0.213 0.000 1.472 57 Q HN 0.618 nan 8.270 nan 0.000 0.416 58 C N 1.691 120.939 119.300 -0.087 0.000 2.275 58 C HA -0.013 4.447 4.460 0.000 0.000 0.391 58 C C 1.337 176.179 174.990 -0.246 0.000 1.503 58 C CA 0.333 59.235 59.018 -0.194 0.000 1.502 58 C CB -1.176 26.349 27.740 -0.360 0.000 2.529 58 C HN 0.698 nan 8.230 nan 0.000 0.588 59 L N 6.052 127.079 121.223 -0.325 0.000 2.607 59 L HA 0.225 4.565 4.340 0.000 0.000 0.228 59 L C 1.153 177.874 176.870 -0.248 0.000 1.123 59 L CA -0.100 54.547 54.840 -0.322 0.000 0.890 59 L CB -0.722 41.039 42.059 -0.498 0.000 1.103 59 L HN 0.789 nan 8.230 nan 0.000 0.468 60 H N -0.101 118.735 119.070 -0.390 0.000 2.591 60 H HA -0.161 4.395 4.556 0.000 0.000 0.325 60 H C 0.296 175.509 175.328 -0.192 0.000 1.096 60 H CA 0.178 56.015 56.048 -0.352 0.000 1.108 60 H CB -1.364 28.024 29.762 -0.624 0.000 1.590 60 H HN 0.417 nan 8.280 nan 0.000 0.399 61 C N 0.734 119.954 119.300 -0.134 0.000 2.597 61 C HA -0.055 4.405 4.460 0.000 0.000 0.412 61 C C 2.307 177.289 174.990 -0.015 0.000 1.348 61 C CA 0.189 59.163 59.018 -0.073 0.000 1.769 61 C CB 0.344 28.065 27.740 -0.032 0.000 2.641 61 C HN 0.742 nan 8.230 nan 0.000 0.612 62 E N 1.167 121.373 120.200 0.009 0.000 2.216 62 E HA -0.103 4.247 4.350 0.000 0.000 0.192 62 E C 0.730 177.350 176.600 0.033 0.000 0.988 62 E CA 0.786 57.208 56.400 0.036 0.000 0.834 62 E CB 0.097 29.827 29.700 0.051 0.000 0.772 62 E HN 0.670 nan 8.360 nan 0.000 0.479 63 N N 0.816 119.534 118.700 0.029 0.000 2.886 63 N HA 0.139 4.879 4.740 0.000 0.000 0.285 63 N C -2.759 172.768 175.510 0.029 0.000 1.706 63 N CA -2.301 50.768 53.050 0.031 0.000 0.904 63 N CB 1.000 39.508 38.487 0.035 0.000 1.224 63 N HN -0.075 nan 8.380 nan 0.000 0.488 64 P HA 0.188 nan 4.420 nan 0.000 0.269 64 P C -2.069 175.241 177.300 0.016 0.000 1.252 64 P CA -0.967 62.140 63.100 0.011 0.000 0.780 64 P CB 1.169 32.859 31.700 -0.017 0.000 0.829 65 P HA -0.069 nan 4.420 nan 0.000 0.234 65 P C 1.263 178.569 177.300 0.009 0.000 1.167 65 P CA 0.566 63.676 63.100 0.017 0.000 0.763 65 P CB -0.339 31.370 31.700 0.015 0.000 0.835 66 C N -3.201 116.103 119.300 0.005 0.000 2.562 66 C HA 0.170 4.630 4.460 0.000 0.000 0.266 66 C C 2.268 177.255 174.990 -0.006 0.000 1.382 66 C CA -0.294 58.722 59.018 -0.004 0.000 1.742 66 C CB -1.755 25.975 27.740 -0.016 0.000 1.812 66 C HN 0.036 nan 8.230 nan 0.000 0.559 67 V N 2.377 122.292 119.914 0.001 0.000 2.398 67 V HA 0.074 4.194 4.120 0.000 0.000 0.236 67 V C 0.254 176.362 176.094 0.023 0.000 1.054 67 V CA 1.634 63.943 62.300 0.014 0.000 1.060 67 V CB -1.460 30.375 31.823 0.020 0.000 0.707 67 V HN 0.206 nan 8.190 nan 0.000 0.480 68 P HA -0.148 nan 4.420 nan 0.000 0.219 68 P C 1.536 178.846 177.300 0.018 0.000 1.144 68 P CA 1.387 64.499 63.100 0.021 0.000 0.806 68 P CB -0.004 31.707 31.700 0.018 0.000 0.771 69 V N -0.905 119.018 119.914 0.015 0.000 3.623 69 V HA 0.031 4.151 4.120 0.000 0.000 0.271 69 V C 1.032 177.134 176.094 0.013 0.000 1.248 69 V CA 0.086 62.393 62.300 0.012 0.000 1.156 69 V CB -0.611 31.216 31.823 0.008 0.000 0.870 69 V HN 0.171 nan 8.190 nan 0.000 0.453 70 C N 3.071 122.382 119.300 0.018 0.000 2.394 70 C HA 0.412 4.872 4.460 0.000 0.000 0.362 70 C C 0.330 175.333 174.990 0.022 0.000 1.268 70 C CA -1.251 57.780 59.018 0.021 0.000 1.828 70 C CB 0.884 28.641 27.740 0.029 0.000 2.442 70 C HN 0.473 nan 8.230 nan 0.000 0.549 71 P HA -0.001 nan 4.420 nan 0.000 0.217 71 P C 0.840 178.149 177.300 0.016 0.000 1.151 71 P CA 1.162 64.271 63.100 0.016 0.000 0.828 71 P CB 0.062 31.770 31.700 0.013 0.000 0.788 72 T N -0.780 113.785 114.554 0.018 0.000 2.867 72 T HA 0.492 4.842 4.350 0.000 0.000 0.286 72 T C 1.132 175.846 174.700 0.023 0.000 1.022 72 T CA 0.123 62.233 62.100 0.017 0.000 0.933 72 T CB 0.618 69.498 68.868 0.019 0.000 1.280 72 T HN 0.017 nan 8.240 nan 0.000 0.566 73 G N -0.305 108.509 108.800 0.022 0.000 3.805 73 G HA2 0.440 4.400 3.960 0.000 0.000 0.290 73 G HA3 0.440 4.400 3.960 0.000 0.000 0.290 73 G C 1.245 176.188 174.900 0.072 0.000 1.077 73 G CA 0.466 45.588 45.100 0.036 0.000 0.852 73 G HN 0.728 nan 8.290 nan 0.000 0.531 74 A N 0.423 123.287 122.820 0.072 0.000 1.908 74 A HA 0.032 4.352 4.320 0.000 0.000 0.218 74 A C 1.830 179.532 177.584 0.196 0.000 1.181 74 A CA 1.366 53.469 52.037 0.110 0.000 0.627 74 A CB -0.333 18.704 19.000 0.062 0.000 0.818 74 A HN 0.463 nan 8.150 nan 0.000 0.445 75 S N -0.106 115.671 115.700 0.128 0.000 2.430 75 S HA 0.493 4.963 4.470 0.000 0.000 0.282 75 S C -0.637 174.056 174.600 0.155 0.000 1.186 75 S CA -0.461 57.786 58.200 0.078 0.000 1.060 75 S CB -0.410 62.806 63.200 0.027 0.000 0.966 75 S HN 0.537 nan 8.310 nan 0.000 0.501 76 Y N 1.885 122.187 120.300 0.003 0.000 2.562 76 Y HA 0.578 5.128 4.550 0.000 0.000 0.345 76 Y C -0.825 175.088 175.900 0.023 0.000 1.045 76 Y CA -1.262 56.845 58.100 0.012 0.000 1.028 76 Y CB 1.038 39.507 38.460 0.014 0.000 1.297 76 Y HN 0.479 nan 8.280 nan 0.000 0.463 77 Q N 2.360 122.246 119.800 0.143 0.000 2.307 77 Q HA 0.440 4.780 4.340 0.000 0.000 0.262 77 Q C -0.890 175.231 176.000 0.202 0.000 0.961 77 Q CA -0.625 55.232 55.803 0.091 0.000 0.882 77 Q CB 1.703 30.482 28.738 0.069 0.000 1.264 77 Q HN 0.947 nan 8.270 nan 0.000 0.446 78 T N 2.737 117.405 114.554 0.189 0.000 2.828 78 T HA 0.052 4.402 4.350 0.000 0.000 0.290 78 T C 0.883 175.677 174.700 0.156 0.000 1.019 78 T CA -0.297 61.935 62.100 0.219 0.000 1.031 78 T CB 0.839 69.837 68.868 0.217 0.000 1.001 78 T HN 0.536 nan 8.240 nan 0.000 0.531 79 K N 0.875 121.356 120.400 0.135 0.000 2.362 79 K HA -0.003 4.317 4.320 0.000 0.000 0.200 79 K C 1.179 177.826 176.600 0.078 0.000 1.046 79 K CA 1.096 57.438 56.287 0.091 0.000 0.952 79 K CB 0.119 32.660 32.500 0.070 0.000 0.753 79 K HN 0.430 nan 8.250 nan 0.000 0.466 80 D N -1.588 118.883 120.400 0.118 0.000 2.369 80 D HA 0.136 4.776 4.640 0.000 0.000 0.211 80 D C 0.530 176.920 176.300 0.149 0.000 1.077 80 D CA 0.736 54.789 54.000 0.089 0.000 0.842 80 D CB 0.923 41.824 40.800 0.167 0.000 0.947 80 D HN 0.305 nan 8.370 nan 0.000 0.509 81 G N 1.209 110.112 108.800 0.171 0.000 2.148 81 G HA2 -0.210 3.750 3.960 0.000 0.000 0.203 81 G HA3 -0.210 3.750 3.960 0.000 0.000 0.203 81 G C 0.106 175.143 174.900 0.228 0.000 0.993 81 G CA -0.436 44.773 45.100 0.181 0.000 0.661 81 G HN 0.245 nan 8.290 nan 0.000 0.518 82 L N 0.863 122.225 121.223 0.232 0.000 2.307 82 L HA 0.646 4.986 4.340 0.000 0.000 0.282 82 L C 0.406 177.354 176.870 0.131 0.000 1.051 82 L CA -1.149 53.823 54.840 0.220 0.000 0.804 82 L CB 1.825 43.981 42.059 0.160 0.000 1.197 82 L HN -0.084 nan 8.230 nan 0.000 0.431 83 V N 5.294 125.296 119.914 0.146 0.000 2.350 83 V HA 0.479 4.599 4.120 0.000 0.000 0.276 83 V C 0.212 176.170 176.094 -0.228 0.000 1.028 83 V CA -0.191 62.023 62.300 -0.142 0.000 0.860 83 V CB 1.435 33.103 31.823 -0.258 0.000 0.990 83 V HN 0.548 nan 8.190 nan 0.000 0.453 84 L N 4.716 125.666 121.223 -0.455 0.000 2.301 84 L HA 0.763 5.103 4.340 0.000 0.000 0.249 84 L C -1.049 175.532 176.870 -0.481 0.000 1.069 84 L CA -1.094 53.469 54.840 -0.462 0.000 0.865 84 L CB 2.495 44.255 42.059 -0.498 0.000 1.467 84 L HN 0.247 nan 8.230 nan 0.000 0.419 85 V N 0.007 119.793 119.914 -0.212 0.000 2.531 85 V HA 0.253 4.373 4.120 0.000 0.000 0.301 85 V C -1.115 175.039 176.094 0.101 0.000 1.034 85 V CA -0.482 61.796 62.300 -0.035 0.000 0.865 85 V CB 1.891 33.707 31.823 -0.012 0.000 0.995 85 V HN 0.639 nan 8.190 nan 0.000 0.424 86 D N 6.923 127.456 120.400 0.222 0.000 2.441 86 D HA 0.300 4.940 4.640 0.000 0.000 0.221 86 D C -1.619 174.661 176.300 -0.032 0.000 1.156 86 D CA -2.088 51.985 54.000 0.121 0.000 0.896 86 D CB 1.966 42.822 40.800 0.094 0.000 1.028 86 D HN 0.218 nan 8.370 nan 0.000 0.509 87 P HA -0.122 nan 4.420 nan 0.000 0.222 87 P C 0.886 178.058 177.300 -0.213 0.000 1.142 87 P CA 0.934 63.820 63.100 -0.356 0.000 0.788 87 P CB 0.313 31.441 31.700 -0.952 0.000 0.767 88 K N -0.394 119.922 120.400 -0.139 0.000 2.365 88 K HA -0.037 4.283 4.320 0.000 0.000 0.199 88 K C 1.624 178.197 176.600 -0.046 0.000 1.045 88 K CA 1.018 57.253 56.287 -0.086 0.000 0.962 88 K CB -0.012 32.445 32.500 -0.072 0.000 0.759 88 K HN 0.150 nan 8.250 nan 0.000 0.469 89 K N -0.934 119.447 120.400 -0.031 0.000 2.380 89 K HA 0.123 4.443 4.320 0.000 0.000 0.198 89 K C 0.025 176.631 176.600 0.009 0.000 1.070 89 K CA -0.209 56.073 56.287 -0.008 0.000 1.040 89 K CB 0.669 33.168 32.500 -0.001 0.000 0.903 89 K HN 0.027 nan 8.250 nan 0.000 0.549 90 C N 2.769 122.076 119.300 0.012 0.000 2.648 90 C HA 0.148 4.608 4.460 0.000 0.000 0.415 90 C C 1.713 176.734 174.990 0.052 0.000 1.366 90 C CA -0.553 58.491 59.018 0.043 0.000 1.756 90 C CB -0.942 26.843 27.740 0.075 0.000 2.549 90 C HN 0.558 nan 8.230 nan 0.000 0.597 91 I N 4.231 124.828 120.570 0.045 0.000 3.956 91 I HA 0.376 4.546 4.170 0.000 0.000 0.333 91 I C 1.201 177.344 176.117 0.043 0.000 1.302 91 I CA 0.514 61.838 61.300 0.040 0.000 1.122 91 I CB -0.431 37.585 38.000 0.026 0.000 1.013 91 I HN 0.831 nan 8.210 nan 0.000 0.405 92 A N 1.649 124.500 122.820 0.052 0.000 2.687 92 A HA -0.262 4.059 4.320 0.000 0.000 0.299 92 A C 1.491 179.092 177.584 0.028 0.000 1.497 92 A CA 0.969 53.032 52.037 0.044 0.000 0.751 92 A CB -2.581 16.448 19.000 0.048 0.000 1.048 92 A HN 1.001 nan 8.150 nan 0.000 0.464 93 C N -2.568 116.746 119.300 0.024 0.000 2.495 93 C HA 0.508 4.968 4.460 0.000 0.000 0.275 93 C C 2.370 177.368 174.990 0.014 0.000 1.392 93 C CA 0.670 59.699 59.018 0.018 0.000 1.766 93 C CB -0.850 26.899 27.740 0.016 0.000 1.933 93 C HN 2.662 nan 8.230 nan 0.000 0.519 94 G N 0.468 109.276 108.800 0.014 0.000 2.148 94 G HA2 -0.126 3.834 3.960 0.000 0.000 0.254 94 G HA3 -0.126 3.834 3.960 0.000 0.000 0.254 94 G C 1.157 176.062 174.900 0.007 0.000 0.981 94 G CA 0.743 45.849 45.100 0.010 0.000 0.670 94 G HN 1.317 nan 8.290 nan 0.000 0.528 95 A N -0.129 122.696 122.820 0.008 0.000 1.902 95 A HA 0.023 4.343 4.320 0.000 0.000 0.217 95 A C 2.863 180.449 177.584 0.003 0.000 1.181 95 A CA 2.626 54.666 52.037 0.006 0.000 0.623 95 A CB -1.164 17.840 19.000 0.008 0.000 0.818 95 A HN 1.750 nan 8.150 nan 0.000 0.443 96 C N -0.913 118.388 119.300 0.003 0.000 2.435 96 C HA 0.072 4.532 4.460 0.000 0.000 0.279 96 C C 2.378 177.368 174.990 -0.001 0.000 1.321 96 C CA 0.611 59.628 59.018 -0.002 0.000 1.752 96 C CB -1.628 26.107 27.740 -0.009 0.000 1.959 96 C HN 0.514 nan 8.230 nan 0.000 0.500 97 I N 2.382 122.953 120.570 0.002 0.000 2.202 97 I HA -0.086 4.084 4.170 0.000 0.000 0.242 97 I C 3.123 179.242 176.117 0.004 0.000 1.091 97 I CA 1.537 62.843 61.300 0.009 0.000 1.368 97 I CB -0.679 37.329 38.000 0.013 0.000 1.058 97 I HN 0.323 nan 8.210 nan 0.000 0.410 98 A N 0.817 123.637 122.820 -0.000 0.000 1.917 98 A HA -0.215 4.105 4.320 0.000 0.000 0.219 98 A C 2.466 180.042 177.584 -0.013 0.000 1.182 98 A CA 2.187 54.219 52.037 -0.007 0.000 0.633 98 A CB -0.838 18.159 19.000 -0.005 0.000 0.819 98 A HN 0.458 nan 8.150 nan 0.000 0.448 99 A N -1.776 121.038 122.820 -0.009 0.000 2.021 99 A HA 0.085 4.405 4.320 0.000 0.000 0.216 99 A C 1.407 178.980 177.584 -0.017 0.000 1.163 99 A CA 0.766 52.795 52.037 -0.013 0.000 0.676 99 A CB -0.973 18.025 19.000 -0.004 0.000 0.818 99 A HN 0.673 nan 8.150 nan 0.000 0.453 100 C N 1.850 121.148 119.300 -0.004 0.000 2.624 100 C HA 0.418 4.878 4.460 0.000 0.000 0.397 100 C C -1.289 173.663 174.990 -0.062 0.000 1.331 100 C CA -1.273 57.755 59.018 0.017 0.000 1.716 100 C CB -0.029 27.750 27.740 0.065 0.000 2.452 100 C HN 0.401 nan 8.230 nan 0.000 0.586 101 P HA 0.089 nan 4.420 nan 0.000 0.245 101 P C -0.339 176.587 177.300 -0.623 0.000 1.212 101 P CA 0.964 63.766 63.100 -0.497 0.000 0.774 101 P CB -0.163 31.089 31.700 -0.748 0.000 0.999 102 Y N -1.108 119.237 120.300 0.075 0.000 2.612 102 Y HA 0.171 4.721 4.550 0.000 0.000 0.250 102 Y C 0.442 176.484 175.900 0.237 0.000 1.175 102 Y CA -0.668 57.516 58.100 0.139 0.000 1.205 102 Y CB -0.328 38.200 38.460 0.112 0.000 1.201 102 Y HN -0.155 nan 8.280 nan 0.000 0.532 103 D N 0.334 120.875 120.400 0.234 0.000 2.737 103 D HA -0.241 4.399 4.640 0.000 0.000 0.233 103 D C 1.199 177.696 176.300 0.329 0.000 1.155 103 D CA 0.922 55.028 54.000 0.177 0.000 0.667 103 D CB -0.859 39.967 40.800 0.043 0.000 1.060 103 D HN 0.547 nan 8.370 nan 0.000 0.427 104 A N -0.322 122.726 122.820 0.381 0.000 2.132 104 A HA 0.059 4.379 4.320 0.000 0.000 0.213 104 A C 1.099 178.857 177.584 0.290 0.000 1.154 104 A CA 0.517 52.810 52.037 0.426 0.000 0.753 104 A CB 0.410 19.561 19.000 0.252 0.000 0.826 104 A HN 0.310 nan 8.150 nan 0.000 0.469 105 R N -1.199 119.408 120.500 0.179 0.000 2.778 105 R HA 0.655 4.995 4.340 0.000 0.000 0.277 105 R C -1.089 175.278 176.300 0.112 0.000 0.977 105 R CA -0.684 55.450 56.100 0.058 0.000 0.950 105 R CB 1.057 31.333 30.300 -0.040 0.000 1.165 105 R HN 0.395 nan 8.270 nan 0.000 0.474 106 Y N -1.210 119.115 120.300 0.043 0.000 2.644 106 Y HA 0.574 5.124 4.550 0.000 0.000 0.338 106 Y C -1.293 174.606 175.900 -0.001 0.000 1.119 106 Y CA -1.746 56.360 58.100 0.009 0.000 1.060 106 Y CB 0.903 39.356 38.460 -0.011 0.000 1.294 106 Y HN 0.394 nan 8.280 nan 0.000 0.472 107 L N 3.398 124.721 121.223 0.166 0.000 2.260 107 L HA 0.322 4.662 4.340 0.000 0.000 0.289 107 L C -0.143 176.828 176.870 0.168 0.000 1.057 107 L CA -0.121 54.764 54.840 0.075 0.000 0.811 107 L CB -0.226 41.859 42.059 0.042 0.000 1.184 107 L HN 0.839 nan 8.230 nan 0.000 0.429 108 H N 6.783 125.810 119.070 -0.073 0.000 2.629 108 H HA 0.265 4.821 4.556 0.000 0.000 0.357 108 H C -1.996 173.218 175.328 -0.190 0.000 1.121 108 H CA -1.818 54.163 56.048 -0.113 0.000 1.406 108 H CB 1.563 31.060 29.762 -0.441 0.000 1.456 108 H HN 0.501 nan 8.280 nan 0.000 0.579 109 P HA 0.003 nan 4.420 nan 0.000 0.234 109 P C 0.587 177.939 177.300 0.086 0.000 1.167 109 P CA 1.093 64.214 63.100 0.035 0.000 0.763 109 P CB 0.112 31.785 31.700 -0.045 0.000 0.835 110 A N -0.579 122.328 122.820 0.145 0.000 2.235 110 A HA 0.413 4.733 4.320 0.000 0.000 0.208 110 A C 1.680 179.287 177.584 0.038 0.000 1.172 110 A CA 0.820 52.880 52.037 0.039 0.000 0.786 110 A CB -1.176 17.813 19.000 -0.019 0.000 0.804 110 A HN 0.257 nan 8.150 nan 0.000 0.479 111 G N -2.255 106.531 108.800 -0.024 0.000 2.159 111 G HA2 -0.225 3.735 3.960 0.000 0.000 0.227 111 G HA3 -0.225 3.735 3.960 0.000 0.000 0.227 111 G C -0.039 174.919 174.900 0.097 0.000 0.986 111 G CA 0.379 45.505 45.100 0.043 0.000 0.651 111 G HN 1.453 nan 8.290 nan 0.000 0.523 112 Y N -1.767 118.538 120.300 0.009 0.000 2.638 112 Y HA 0.815 5.365 4.550 0.000 0.000 0.339 112 Y C -0.118 175.775 175.900 -0.011 0.000 1.084 112 Y CA -1.893 56.199 58.100 -0.015 0.000 1.068 112 Y CB 1.135 39.566 38.460 -0.048 0.000 1.294 112 Y HN 0.235 nan 8.280 nan 0.000 0.480 113 V N 1.845 121.845 119.914 0.144 0.000 2.567 113 V HA 0.539 4.659 4.120 0.000 0.000 0.289 113 V C -0.071 176.003 176.094 -0.033 0.000 1.049 113 V CA -0.077 62.213 62.300 -0.017 0.000 0.969 113 V CB 1.200 33.009 31.823 -0.023 0.000 0.995 113 V HN 0.904 nan 8.190 nan 0.000 0.471 114 S N 3.124 118.608 115.700 -0.360 0.000 2.704 114 S HA 0.952 5.422 4.470 0.000 0.000 0.296 114 S C -1.027 173.163 174.600 -0.682 0.000 1.138 114 S CA -0.723 57.225 58.200 -0.421 0.000 0.875 114 S CB 1.728 64.761 63.200 -0.278 0.000 1.151 114 S HN 0.948 nan 8.310 nan 0.000 0.500 115 K N -0.917 119.306 120.400 -0.296 0.000 3.191 115 K HA 0.211 4.531 4.320 0.000 0.000 0.325 115 K C -1.092 175.553 176.600 0.076 0.000 1.105 115 K CA -0.929 55.317 56.287 -0.069 0.000 0.843 115 K CB -0.457 31.984 32.500 -0.098 0.000 1.452 115 K HN 0.666 nan 8.250 nan 0.000 0.393 116 C N 1.597 120.978 119.300 0.136 0.000 2.378 116 C HA 0.072 4.532 4.460 0.000 0.000 0.395 116 C C 1.100 176.185 174.990 0.158 0.000 1.476 116 C CA 1.269 60.382 59.018 0.158 0.000 1.541 116 C CB -0.856 26.976 27.740 0.152 0.000 2.524 116 C HN 0.731 nan 8.230 nan 0.000 0.595 117 T N 6.088 120.763 114.554 0.203 0.000 3.054 117 T HA 0.171 4.521 4.350 0.000 0.000 0.255 117 T C 0.641 175.455 174.700 0.190 0.000 1.035 117 T CA -0.142 62.075 62.100 0.194 0.000 0.941 117 T CB -0.318 68.652 68.868 0.170 0.000 1.026 117 T HN 0.756 nan 8.240 nan 0.000 0.533 118 F N 0.395 120.346 119.950 0.002 0.000 3.093 118 F HA -0.283 4.244 4.527 0.000 0.000 0.283 118 F C 1.029 176.659 175.800 -0.284 0.000 0.848 118 F CA 0.045 57.906 58.000 -0.232 0.000 1.059 118 F CB -2.486 36.255 39.000 -0.430 0.000 1.191 118 F HN 0.281 nan 8.300 nan 0.000 0.514 119 C N -0.714 118.587 119.300 0.003 0.000 4.056 119 C HA -0.093 4.367 4.460 0.000 0.000 0.302 119 C C 2.177 177.000 174.990 -0.279 0.000 1.356 119 C CA 0.692 59.596 59.018 -0.191 0.000 2.074 119 C CB -2.383 25.137 27.740 -0.366 0.000 1.328 119 C HN 0.906 nan 8.230 nan 0.000 0.684 120 A N 0.930 123.714 122.820 -0.061 0.000 1.948 120 A HA -0.227 4.093 4.320 0.000 0.000 0.220 120 A C 2.016 179.574 177.584 -0.044 0.000 1.177 120 A CA 2.157 54.171 52.037 -0.038 0.000 0.636 120 A CB -0.628 18.407 19.000 0.057 0.000 0.815 120 A HN 1.042 nan 8.150 nan 0.000 0.449 121 H N -0.801 118.262 119.070 -0.012 0.000 2.352 121 H HA -0.082 4.474 4.556 0.000 0.000 0.299 121 H C 1.998 177.310 175.328 -0.027 0.000 1.097 121 H CA 1.616 57.659 56.048 -0.009 0.000 1.311 121 H CB -0.485 29.278 29.762 0.001 0.000 1.377 121 H HN 0.511 nan 8.280 nan 0.000 0.504 122 R N 0.304 120.440 120.500 -0.606 0.000 2.119 122 R HA 0.125 4.465 4.340 0.000 0.000 0.222 122 R C 2.923 179.086 176.300 -0.229 0.000 1.088 122 R CA 0.658 56.537 56.100 -0.369 0.000 0.984 122 R CB 0.087 30.117 30.300 -0.450 0.000 0.884 122 R HN 0.269 nan 8.270 nan 0.000 0.447 123 L N 0.643 121.717 121.223 -0.247 0.000 2.046 123 L HA -0.186 4.154 4.340 0.000 0.000 0.208 123 L C 2.597 179.426 176.870 -0.068 0.000 1.077 123 L CA 1.453 56.183 54.840 -0.183 0.000 0.747 123 L CB -0.443 41.464 42.059 -0.253 0.000 0.896 123 L HN 0.327 nan 8.230 nan 0.000 0.432 124 E N 1.027 121.201 120.200 -0.043 0.000 2.106 124 E HA -0.194 4.156 4.350 0.000 0.000 0.192 124 E C 1.105 177.709 176.600 0.008 0.000 0.984 124 E CA 0.961 57.366 56.400 0.008 0.000 0.806 124 E CB 0.232 29.946 29.700 0.024 0.000 0.750 124 E HN 0.378 nan 8.360 nan 0.000 0.458 125 K N -0.387 120.007 120.400 -0.011 0.000 2.596 125 K HA 0.185 4.505 4.320 0.000 0.000 0.211 125 K C 0.772 177.365 176.600 -0.011 0.000 1.046 125 K CA 0.526 56.811 56.287 -0.003 0.000 1.202 125 K CB 0.576 33.078 32.500 0.003 0.000 0.925 125 K HN 0.259 nan 8.250 nan 0.000 0.486 126 G N 1.962 110.755 108.800 -0.012 0.000 2.160 126 G HA2 -0.304 3.656 3.960 0.000 0.000 0.251 126 G HA3 -0.304 3.656 3.960 0.000 0.000 0.251 126 G C -0.261 174.622 174.900 -0.028 0.000 1.008 126 G CA 0.336 45.433 45.100 -0.006 0.000 0.724 126 G HN 0.420 nan 8.290 nan 0.000 0.514 127 K N -0.454 119.905 120.400 -0.069 0.000 2.168 127 K HA 0.716 5.036 4.320 0.000 0.000 0.239 127 K C 0.654 177.159 176.600 -0.159 0.000 0.999 127 K CA -0.427 55.803 56.287 -0.095 0.000 0.900 127 K CB 2.338 34.775 32.500 -0.106 0.000 1.111 127 K HN 0.521 nan 8.250 nan 0.000 0.452 128 V N -1.340 118.472 119.914 -0.169 0.000 2.716 128 V HA 0.381 4.501 4.120 0.000 0.000 0.304 128 V C -2.531 173.357 176.094 -0.344 0.000 1.053 128 V CA -2.500 59.639 62.300 -0.269 0.000 0.984 128 V CB 0.719 32.445 31.823 -0.163 0.000 1.021 128 V HN 0.549 nan 8.190 nan 0.000 0.467 129 P HA 0.186 nan 4.420 nan 0.000 0.267 129 P C 0.813 177.973 177.300 -0.233 0.000 1.200 129 P CA 0.639 63.485 63.100 -0.423 0.000 0.772 129 P CB 0.675 32.035 31.700 -0.567 0.000 0.855 130 A N 2.518 125.250 122.820 -0.146 0.000 1.892 130 A HA -0.286 4.034 4.320 0.000 0.000 0.218 130 A C 2.188 179.735 177.584 -0.062 0.000 1.188 130 A CA 2.362 54.358 52.037 -0.068 0.000 0.631 130 A CB -1.981 17.016 19.000 -0.005 0.000 0.822 130 A HN 0.775 nan 8.150 nan 0.000 0.447 131 C N -1.476 117.789 119.300 -0.059 0.000 2.413 131 C HA -0.039 4.421 4.460 0.000 0.000 0.276 131 C C 2.408 177.360 174.990 -0.063 0.000 1.248 131 C CA 0.751 59.743 59.018 -0.044 0.000 1.742 131 C CB -1.775 25.951 27.740 -0.023 0.000 2.017 131 C HN 0.345 nan 8.230 nan 0.000 0.481 132 V N 1.470 121.326 119.914 -0.096 0.000 2.358 132 V HA -0.211 3.909 4.120 0.000 0.000 0.246 132 V C 2.784 178.838 176.094 -0.067 0.000 1.047 132 V CA 2.374 64.625 62.300 -0.082 0.000 1.035 132 V CB -0.892 30.856 31.823 -0.126 0.000 0.658 132 V HN 0.675 nan 8.190 nan 0.000 0.452 133 E N 0.004 120.158 120.200 -0.077 0.000 2.015 133 E HA -0.194 4.156 4.350 0.000 0.000 0.191 133 E C 1.231 177.789 176.600 -0.070 0.000 0.991 133 E CA 1.340 57.705 56.400 -0.059 0.000 0.802 133 E CB -0.119 29.547 29.700 -0.057 0.000 0.759 133 E HN 0.451 nan 8.360 nan 0.000 0.447 134 T N 0.414 114.926 114.554 -0.070 0.000 2.848 134 T HA 0.204 4.554 4.350 0.000 0.000 0.283 134 T C -1.309 173.326 174.700 -0.107 0.000 0.919 134 T CA -0.086 61.966 62.100 -0.080 0.000 1.071 134 T CB -0.426 68.410 68.868 -0.053 0.000 0.912 134 T HN 0.272 nan 8.240 nan 0.000 0.570 135 C N 8.724 127.919 119.300 -0.175 0.000 3.146 135 C HA 0.388 4.848 4.460 0.000 0.000 0.382 135 C C -1.732 173.028 174.990 -0.384 0.000 1.060 135 C CA -1.354 57.538 59.018 -0.210 0.000 1.304 135 C CB 0.658 28.302 27.740 -0.160 0.000 1.699 135 C HN 0.624 nan 8.230 nan 0.000 0.532 136 P HA -0.150 nan 4.420 nan 0.000 0.216 136 P C 1.586 178.652 177.300 -0.389 0.000 1.153 136 P CA 2.788 65.696 63.100 -0.321 0.000 0.858 136 P CB -0.005 31.599 31.700 -0.160 0.000 0.789 137 T N -5.573 108.840 114.554 -0.236 0.000 3.088 137 T HA -0.111 4.239 4.350 0.000 0.000 0.259 137 T C 0.387 175.139 174.700 0.086 0.000 1.122 137 T CA -0.028 62.035 62.100 -0.061 0.000 1.095 137 T CB -1.265 67.584 68.868 -0.031 0.000 0.930 137 T HN 0.112 nan 8.240 nan 0.000 0.508 138 Y N -0.476 119.821 120.300 -0.005 0.000 3.389 138 Y HA -0.287 4.263 4.550 0.000 0.000 0.213 138 Y C 1.924 177.830 175.900 0.010 0.000 1.272 138 Y CA -0.031 58.069 58.100 0.001 0.000 1.444 138 Y CB -2.925 35.535 38.460 0.000 0.000 1.445 138 Y HN 0.679 nan 8.280 nan 0.000 0.583 139 C N -1.056 118.300 119.300 0.094 0.000 2.634 139 C HA 0.224 4.684 4.460 0.000 0.000 0.268 139 C C 1.427 176.465 174.990 0.081 0.000 1.322 139 C CA 0.272 59.343 59.018 0.088 0.000 1.737 139 C CB -0.360 27.422 27.740 0.070 0.000 1.976 139 C HN 0.439 nan 8.230 nan 0.000 0.547 140 R N 2.279 122.818 120.500 0.064 0.000 2.428 140 R HA 0.610 4.950 4.340 0.000 0.000 0.294 140 R C -0.821 175.523 176.300 0.073 0.000 1.000 140 R CA 0.258 56.395 56.100 0.062 0.000 0.960 140 R CB 0.501 30.825 30.300 0.040 0.000 1.076 140 R HN 0.494 nan 8.270 nan 0.000 0.475 141 T N -0.331 114.271 114.554 0.080 0.000 2.900 141 T HA 0.651 5.001 4.350 0.000 0.000 0.295 141 T C -0.934 173.839 174.700 0.121 0.000 1.044 141 T CA -0.744 61.409 62.100 0.088 0.000 0.995 141 T CB 1.585 70.488 68.868 0.057 0.000 1.072 141 T HN 0.575 nan 8.240 nan 0.000 0.473 142 F N -0.043 119.863 119.950 -0.073 0.000 2.629 142 F HA 0.845 5.372 4.527 0.000 0.000 0.316 142 F C 0.180 175.942 175.800 -0.063 0.000 1.081 142 F CA 0.508 58.433 58.000 -0.125 0.000 0.954 142 F CB 1.921 40.793 39.000 -0.214 0.000 1.337 142 F HN 1.227 nan 8.300 nan 0.000 0.474 143 G N 2.125 110.483 108.800 -0.736 0.000 2.345 143 G HA2 0.231 4.191 3.960 0.000 0.000 0.285 143 G HA3 0.231 4.191 3.960 0.000 0.000 0.285 143 G C -2.297 172.417 174.900 -0.310 0.000 1.297 143 G CA -0.843 44.071 45.100 -0.310 0.000 0.875 143 G HN 0.684 nan 8.290 nan 0.000 0.506 144 D N -0.011 120.277 120.400 -0.187 0.000 2.280 144 D HA 0.425 5.065 4.640 0.000 0.000 0.243 144 D C 1.356 177.547 176.300 -0.183 0.000 1.129 144 D CA -0.672 53.172 54.000 -0.260 0.000 0.848 144 D CB 1.516 42.165 40.800 -0.252 0.000 1.107 144 D HN 0.174 nan 8.370 nan 0.000 0.471 145 L N 3.871 124.992 121.223 -0.171 0.000 2.201 145 L HA -0.059 4.281 4.340 0.000 0.000 0.212 145 L C 1.750 178.552 176.870 -0.114 0.000 1.105 145 L CA 1.629 56.392 54.840 -0.127 0.000 0.775 145 L CB -0.469 41.539 42.059 -0.085 0.000 0.913 145 L HN 0.584 nan 8.230 nan 0.000 0.440 146 E N -1.484 118.646 120.200 -0.115 0.000 2.435 146 E HA -0.078 4.272 4.350 0.000 0.000 0.195 146 E C 0.208 176.758 176.600 -0.083 0.000 1.029 146 E CA 0.135 56.479 56.400 -0.093 0.000 0.865 146 E CB -0.006 29.640 29.700 -0.091 0.000 0.833 146 E HN 0.318 nan 8.360 nan 0.000 0.510 147 D N 1.069 121.416 120.400 -0.089 0.000 2.359 147 D HA 0.080 4.720 4.640 0.000 0.000 0.230 147 D C -1.938 174.325 176.300 -0.063 0.000 1.118 147 D CA -2.783 51.176 54.000 -0.069 0.000 0.844 147 D CB 1.480 42.241 40.800 -0.065 0.000 1.059 147 D HN -0.241 nan 8.370 nan 0.000 0.493 148 P HA -0.086 nan 4.420 nan 0.000 0.223 148 P C 0.699 177.974 177.300 -0.043 0.000 1.144 148 P CA 0.730 63.801 63.100 -0.050 0.000 0.783 148 P CB 0.462 32.137 31.700 -0.042 0.000 0.771 149 E N -0.659 119.519 120.200 -0.038 0.000 2.340 149 E HA 0.029 4.379 4.350 0.000 0.000 0.194 149 E C 0.852 177.436 176.600 -0.027 0.000 0.996 149 E CA 0.271 56.654 56.400 -0.029 0.000 0.869 149 E CB -0.411 29.276 29.700 -0.022 0.000 0.835 149 E HN 0.270 nan 8.360 nan 0.000 0.493 150 S N 1.599 117.279 115.700 -0.034 0.000 2.566 150 S HA 0.046 4.516 4.470 0.000 0.000 0.280 150 S C -1.729 172.855 174.600 -0.026 0.000 1.343 150 S CA -0.917 57.265 58.200 -0.029 0.000 1.036 150 S CB 1.211 64.381 63.200 -0.050 0.000 0.866 150 S HN -0.194 nan 8.310 nan 0.000 0.526 151 P HA -0.100 nan 4.420 nan 0.000 0.216 151 P C 1.597 178.888 177.300 -0.016 0.000 1.150 151 P CA 0.998 64.099 63.100 0.001 0.000 0.837 151 P CB -0.422 31.297 31.700 0.031 0.000 0.786 152 V N 0.050 119.940 119.914 -0.041 0.000 2.358 152 V HA -0.204 3.916 4.120 0.000 0.000 0.246 152 V C 2.601 178.647 176.094 -0.080 0.000 1.047 152 V CA 1.957 64.222 62.300 -0.058 0.000 1.035 152 V CB -2.156 29.606 31.823 -0.101 0.000 0.658 152 V HN 0.081 nan 8.190 nan 0.000 0.452 153 A N 0.541 123.307 122.820 -0.089 0.000 1.908 153 A HA -0.212 4.108 4.320 0.000 0.000 0.218 153 A C 2.340 179.877 177.584 -0.078 0.000 1.181 153 A CA 2.011 53.989 52.037 -0.098 0.000 0.627 153 A CB -0.448 18.500 19.000 -0.087 0.000 0.818 153 A HN 0.523 nan 8.150 nan 0.000 0.445 154 K N -0.230 120.138 120.400 -0.055 0.000 2.002 154 K HA -0.068 4.252 4.320 0.000 0.000 0.209 154 K C 2.378 178.957 176.600 -0.036 0.000 1.048 154 K CA 1.250 57.513 56.287 -0.040 0.000 0.930 154 K CB -0.783 31.701 32.500 -0.027 0.000 0.714 154 K HN 0.429 nan 8.250 nan 0.000 0.438 155 A N 2.053 124.856 122.820 -0.028 0.000 1.873 155 A HA -0.179 4.141 4.320 0.000 0.000 0.218 155 A C 2.395 179.961 177.584 -0.029 0.000 1.193 155 A CA 1.553 53.581 52.037 -0.014 0.000 0.629 155 A CB -0.878 18.124 19.000 0.004 0.000 0.826 155 A HN 0.186 nan 8.150 nan 0.000 0.447 156 L N -0.957 120.226 121.223 -0.066 0.000 2.017 156 L HA -0.208 4.132 4.340 0.000 0.000 0.208 156 L C 2.644 179.466 176.870 -0.080 0.000 1.073 156 L CA 1.834 56.611 54.840 -0.105 0.000 0.745 156 L CB -0.396 41.535 42.059 -0.213 0.000 0.894 156 L HN 0.355 nan 8.230 nan 0.000 0.432 157 K N -0.233 120.123 120.400 -0.073 0.000 2.103 157 K HA -0.150 4.170 4.320 0.000 0.000 0.207 157 K C 1.896 178.475 176.600 -0.035 0.000 1.048 157 K CA 1.429 57.683 56.287 -0.055 0.000 0.930 157 K CB -0.160 32.310 32.500 -0.050 0.000 0.716 157 K HN 0.312 nan 8.250 nan 0.000 0.444 158 A N 0.706 123.510 122.820 -0.027 0.000 2.251 158 A HA 0.277 4.597 4.320 0.000 0.000 0.209 158 A C 0.726 178.307 177.584 -0.005 0.000 1.187 158 A CA 0.112 52.140 52.037 -0.014 0.000 0.823 158 A CB 0.010 19.004 19.000 -0.010 0.000 0.846 158 A HN 0.253 nan 8.150 nan 0.000 0.486 159 A N -0.071 122.745 122.820 -0.005 0.000 2.462 159 A HA 0.396 4.716 4.320 0.000 0.000 0.243 159 A C 0.903 178.493 177.584 0.010 0.000 1.076 159 A CA 0.204 52.247 52.037 0.009 0.000 0.773 159 A CB 0.256 19.264 19.000 0.013 0.000 1.010 159 A HN 0.320 nan 8.150 nan 0.000 0.493 160 E N 0.432 120.644 120.200 0.020 0.000 2.112 160 E HA -0.032 4.318 4.350 0.000 0.000 0.190 160 E C 0.792 177.406 176.600 0.024 0.000 0.979 160 E CA 1.394 57.805 56.400 0.019 0.000 0.814 160 E CB 0.086 29.800 29.700 0.022 0.000 0.762 160 E HN 0.747 nan 8.360 nan 0.000 0.460 161 R N -1.962 118.559 120.500 0.035 0.000 2.739 161 R HA 0.632 4.972 4.340 0.000 0.000 0.271 161 R C -1.525 174.814 176.300 0.064 0.000 1.010 161 R CA -0.908 55.218 56.100 0.044 0.000 0.897 161 R CB 1.514 31.842 30.300 0.046 0.000 1.236 161 R HN -0.154 nan 8.270 nan 0.000 0.466 162 V N 1.422 121.380 119.914 0.074 0.000 2.638 162 V HA 0.427 4.547 4.120 0.000 0.000 0.306 162 V C -1.139 175.048 176.094 0.155 0.000 1.052 162 V CA -0.615 61.755 62.300 0.117 0.000 0.885 162 V CB 1.885 33.752 31.823 0.074 0.000 0.999 162 V HN 0.884 nan 8.190 nan 0.000 0.424 163 D N 2.345 122.875 120.400 0.216 0.000 2.552 163 D HA 0.800 5.440 4.640 0.000 0.000 0.239 163 D C -1.269 175.189 176.300 0.264 0.000 1.139 163 D CA -0.444 53.685 54.000 0.216 0.000 0.914 163 D CB 2.829 43.734 40.800 0.175 0.000 1.461 163 D HN 0.383 nan 8.370 nan 0.000 0.462 164 V N 1.078 121.114 119.914 0.203 0.000 3.012 164 V HA 0.377 4.497 4.120 0.000 0.000 0.307 164 V C -1.054 175.134 176.094 0.158 0.000 1.166 164 V CA -0.764 61.608 62.300 0.120 0.000 0.974 164 V CB 2.159 34.004 31.823 0.037 0.000 1.040 164 V HN 0.432 nan 8.190 nan 0.000 0.428 165 L N 4.795 126.112 121.223 0.156 0.000 2.417 165 L HA 0.499 4.839 4.340 0.000 0.000 0.268 165 L C 0.838 177.899 176.870 0.318 0.000 1.158 165 L CA -0.411 54.576 54.840 0.245 0.000 0.819 165 L CB 0.300 42.543 42.059 0.306 0.000 1.112 165 L HN 0.641 nan 8.230 nan 0.000 0.458 166 R N 1.544 122.201 120.500 0.260 0.000 2.879 166 R HA -0.173 4.167 4.340 0.000 0.000 0.241 166 R C -1.802 174.599 176.300 0.169 0.000 0.845 166 R CA 0.102 56.307 56.100 0.175 0.000 0.599 166 R CB -1.133 29.223 30.300 0.093 0.000 1.213 166 R HN 0.563 nan 8.270 nan 0.000 0.510 167 P HA -0.187 nan 4.420 nan 0.000 0.222 167 P C 1.118 178.466 177.300 0.081 0.000 1.147 167 P CA 1.264 64.428 63.100 0.105 0.000 0.790 167 P CB 0.107 31.862 31.700 0.091 0.000 0.780 168 E N -0.525 119.713 120.200 0.065 0.000 2.478 168 E HA -0.073 4.277 4.350 0.000 0.000 0.198 168 E C 0.733 177.353 176.600 0.035 0.000 1.046 168 E CA 0.560 56.987 56.400 0.044 0.000 0.870 168 E CB -0.392 29.328 29.700 0.032 0.000 0.818 168 E HN 0.281 nan 8.360 nan 0.000 0.527 169 Q N 0.147 119.971 119.800 0.041 0.000 2.308 169 Q HA 0.440 4.780 4.340 0.000 0.000 0.207 169 Q C 0.569 176.598 176.000 0.049 0.000 1.035 169 Q CA 0.410 56.227 55.803 0.025 0.000 1.008 169 Q CB 0.894 29.636 28.738 0.005 0.000 1.168 169 Q HN 0.282 nan 8.270 nan 0.000 0.565 170 G N -0.385 108.443 108.800 0.046 0.000 4.547 170 G HA2 0.115 4.075 3.960 0.000 0.000 0.301 170 G HA3 0.115 4.075 3.960 0.000 0.000 0.301 170 G C 0.752 175.687 174.900 0.059 0.000 1.240 170 G CA 0.172 45.302 45.100 0.051 0.000 0.970 170 G HN 0.624 nan 8.290 nan 0.000 0.574 171 T N -2.007 112.597 114.554 0.083 0.000 3.085 171 T HA 0.048 4.398 4.350 0.000 0.000 0.263 171 T C 1.222 175.953 174.700 0.051 0.000 1.127 171 T CA -0.024 62.125 62.100 0.082 0.000 1.103 171 T CB -0.153 68.806 68.868 0.152 0.000 0.921 171 T HN 0.364 nan 8.240 nan 0.000 0.510 172 R N 0.996 121.525 120.500 0.048 0.000 2.992 172 R HA -0.092 4.248 4.340 0.000 0.000 0.263 172 R C -2.651 173.629 176.300 -0.033 0.000 0.902 172 R CA -0.067 56.052 56.100 0.032 0.000 0.667 172 R CB -1.610 28.721 30.300 0.052 0.000 1.504 172 R HN 0.418 nan 8.270 nan 0.000 0.489 173 P HA -0.033 nan 4.420 nan 0.000 0.268 173 P C 0.012 177.052 177.300 -0.434 0.000 1.208 173 P CA 0.248 63.172 63.100 -0.294 0.000 0.777 173 P CB 0.527 31.983 31.700 -0.407 0.000 0.875 174 K N 1.414 121.581 120.400 -0.388 0.000 2.726 174 K HA 0.260 4.580 4.320 0.000 0.000 0.209 174 K C -0.671 175.682 176.600 -0.412 0.000 1.082 174 K CA -0.352 55.726 56.287 -0.348 0.000 1.081 174 K CB 0.282 32.821 32.500 0.065 0.000 0.830 174 K HN 0.216 nan 8.250 nan 0.000 0.470 175 L N 0.693 121.470 121.223 -0.744 0.000 2.406 175 L HA 0.501 4.841 4.340 0.000 0.000 0.270 175 L C -1.594 174.762 176.870 -0.857 0.000 0.982 175 L CA -0.781 53.743 54.840 -0.526 0.000 0.843 175 L CB 0.420 42.276 42.059 -0.338 0.000 1.225 175 L HN -0.041 nan 8.230 nan 0.000 0.412 176 F N 4.778 124.571 119.950 -0.263 0.000 2.420 176 F HA 0.505 5.032 4.527 0.000 0.000 0.342 176 F C -0.453 175.194 175.800 -0.255 0.000 1.113 176 F CA -0.306 57.564 58.000 -0.217 0.000 1.059 176 F CB 1.294 40.242 39.000 -0.087 0.000 1.128 176 F HN 0.335 nan 8.300 nan 0.000 0.475 177 Y N 3.789 124.183 120.300 0.157 0.000 2.328 177 Y HA 0.525 5.075 4.550 0.000 0.000 0.337 177 Y C -0.113 175.851 175.900 0.106 0.000 1.008 177 Y CA -0.888 57.272 58.100 0.100 0.000 1.129 177 Y CB 0.995 39.489 38.460 0.056 0.000 1.185 177 Y HN 0.299 nan 8.280 nan 0.000 0.476 178 L N 3.059 124.432 121.223 0.249 0.000 2.334 178 L HA 0.375 4.715 4.340 0.000 0.000 0.275 178 L C 0.101 177.047 176.870 0.126 0.000 1.036 178 L CA -1.058 53.876 54.840 0.155 0.000 0.807 178 L CB 0.975 43.101 42.059 0.112 0.000 1.231 178 L HN 0.775 nan 8.230 nan 0.000 0.438 179 N N 0.678 119.433 118.700 0.091 0.000 2.699 179 N HA -0.195 4.545 4.740 0.000 0.000 0.256 179 N C 0.019 175.566 175.510 0.062 0.000 0.993 179 N CA 0.356 53.447 53.050 0.068 0.000 0.759 179 N CB -0.829 37.694 38.487 0.060 0.000 0.906 179 N HN 0.811 nan 8.380 nan 0.000 0.541 180 A N 0.721 123.576 122.820 0.058 0.000 2.584 180 A HA 0.068 4.388 4.320 0.000 0.000 0.239 180 A C -0.000 177.594 177.584 0.016 0.000 1.043 180 A CA -0.586 51.466 52.037 0.025 0.000 0.756 180 A CB 0.306 19.311 19.000 0.008 0.000 0.963 180 A HN 0.270 nan 8.150 nan 0.000 0.511 181 P HA -0.092 nan 4.420 nan 0.000 0.215 181 P C 0.796 178.092 177.300 -0.008 0.000 1.153 181 P CA 1.263 64.365 63.100 0.004 0.000 0.853 181 P CB 0.014 31.710 31.700 -0.005 0.000 0.788 182 S N -0.650 115.036 115.700 -0.022 0.000 2.523 182 S HA 0.149 4.619 4.470 0.000 0.000 0.275 182 S C 1.233 175.829 174.600 -0.008 0.000 1.281 182 S CA -0.569 57.618 58.200 -0.021 0.000 1.050 182 S CB 0.467 63.645 63.200 -0.036 0.000 0.937 182 S HN -0.070 nan 8.310 nan 0.000 0.492 183 K N 3.194 123.592 120.400 -0.003 0.000 2.160 183 K HA -0.108 4.212 4.320 0.000 0.000 0.206 183 K C 1.380 177.983 176.600 0.005 0.000 1.047 183 K CA 1.432 57.721 56.287 0.004 0.000 0.930 183 K CB -0.045 32.458 32.500 0.005 0.000 0.720 183 K HN 0.567 nan 8.250 nan 0.000 0.450 184 K N -0.014 120.386 120.400 -0.000 0.000 2.487 184 K HA 0.064 4.384 4.320 0.000 0.000 0.192 184 K C 0.616 177.218 176.600 0.003 0.000 1.027 184 K CA 0.234 56.522 56.287 0.001 0.000 1.054 184 K CB 0.663 33.161 32.500 -0.004 0.000 0.824 184 K HN 0.313 nan 8.250 nan 0.000 0.510 185 G N 1.194 109.994 108.800 0.001 0.000 2.548 185 G HA2 -0.237 3.723 3.960 0.000 0.000 0.208 185 G HA3 -0.237 3.723 3.960 0.000 0.000 0.208 185 G C -0.716 174.173 174.900 -0.018 0.000 1.308 185 G CA -1.028 44.074 45.100 0.003 0.000 0.924 185 G HN 0.076 nan 8.290 nan 0.000 0.540 186 L N 0.703 121.915 121.223 -0.018 0.000 2.525 186 L HA 0.264 4.604 4.340 0.000 0.000 0.278 186 L C 1.560 178.401 176.870 -0.047 0.000 1.218 186 L CA 0.186 54.991 54.840 -0.058 0.000 0.878 186 L CB 0.175 42.201 42.059 -0.055 0.000 1.127 186 L HN 0.658 nan 8.230 nan 0.000 0.492 187 T N 4.118 118.628 114.554 -0.072 0.000 2.916 187 T HA 0.232 4.582 4.350 0.000 0.000 0.303 187 T C 0.183 174.857 174.700 -0.042 0.000 1.025 187 T CA -0.001 62.061 62.100 -0.064 0.000 1.142 187 T CB 0.124 68.938 68.868 -0.090 0.000 0.947 187 T HN 0.471 nan 8.240 nan 0.000 0.544 188 R N 2.091 122.571 120.500 -0.033 0.000 2.807 188 R HA 0.291 4.631 4.340 0.000 0.000 0.276 188 R C 1.187 177.467 176.300 -0.033 0.000 0.979 188 R CA -0.828 55.261 56.100 -0.019 0.000 0.928 188 R CB 1.316 31.612 30.300 -0.006 0.000 1.191 188 R HN 0.713 nan 8.270 nan 0.000 0.471 189 E N 0.931 121.115 120.200 -0.027 0.000 2.150 189 E HA -0.165 4.185 4.350 0.000 0.000 0.193 189 E C 1.113 177.688 176.600 -0.041 0.000 0.985 189 E CA 1.780 58.155 56.400 -0.041 0.000 0.814 189 E CB 0.209 29.892 29.700 -0.028 0.000 0.752 189 E HN 0.659 nan 8.360 nan 0.000 0.466 190 S N 0.693 116.378 115.700 -0.024 0.000 2.419 190 S HA -0.128 4.342 4.470 0.000 0.000 0.233 190 S C 1.371 175.959 174.600 -0.021 0.000 1.016 190 S CA 0.942 59.133 58.200 -0.017 0.000 0.974 190 S CB -0.140 63.056 63.200 -0.008 0.000 0.786 190 S HN 0.275 nan 8.310 nan 0.000 0.492 191 E N 1.262 121.444 120.200 -0.030 0.000 2.494 191 E HA 0.248 4.598 4.350 0.000 0.000 0.193 191 E C 0.299 176.867 176.600 -0.054 0.000 1.074 191 E CA -0.033 56.348 56.400 -0.032 0.000 0.867 191 E CB -0.142 29.540 29.700 -0.030 0.000 0.924 191 E HN 0.419 nan 8.360 nan 0.000 0.502 192 V N 0.415 120.280 119.914 -0.082 0.000 3.109 192 V HA 0.111 4.231 4.120 0.000 0.000 0.317 192 V C 0.180 176.216 176.094 -0.096 0.000 1.074 192 V CA -0.872 61.330 62.300 -0.163 0.000 1.033 192 V CB 0.420 32.079 31.823 -0.273 0.000 1.111 192 V HN 0.353 nan 8.190 nan 0.000 0.458 193 H N 1.104 120.165 119.070 -0.015 0.000 1.766 193 H HA 0.008 4.564 4.556 0.000 0.000 0.300 193 H C 0.366 175.688 175.328 -0.009 0.000 0.752 193 H CA 1.185 57.226 56.048 -0.012 0.000 1.011 193 H CB -0.916 28.839 29.762 -0.013 0.000 1.462 193 H HN 1.114 nan 8.280 nan 0.000 0.242 194 H N 0.000 119.134 119.070 0.107 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