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 1fj1_1_B DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT DYSMYWVKQA PGKGLKRMGW DATA SEQUENCE INTETGEPTY ADDFKGRFAL SLDTSASTAY LHISNLKNED TATYFcARGL DATA SEQUENCE DSWGQGTSVT VSSAKTTPPS VYPLAPGCGD TTGSSVTLGc LVKGYFPESV DATA SEQUENCE TVTWNSGSLS SSVHTFPALL QSGLYTMSSS VTVPSSTWPS QTVTcSVAHP DATA SEQUENCE ASSTTVDKKL EPS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.038 176.000 0.063 0.000 1.003 1 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 1 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 2 I N 2.522 123.135 120.570 0.072 0.000 2.618 2 I HA 0.092 4.262 4.170 0.001 0.000 0.284 2 I C 0.129 176.298 176.117 0.087 0.000 1.146 2 I CA 0.946 62.313 61.300 0.111 0.000 1.425 2 I CB 0.102 38.133 38.000 0.053 0.000 1.383 2 I HN 0.379 nan 8.210 nan 0.000 0.562 3 Q N 5.951 125.826 119.800 0.124 0.000 2.545 3 Q HA 0.644 4.984 4.340 0.001 0.000 0.273 3 Q C -1.944 174.122 176.000 0.110 0.000 0.975 3 Q CA -0.938 54.920 55.803 0.091 0.000 0.876 3 Q CB 1.517 30.293 28.738 0.064 0.000 1.472 3 Q HN 0.435 nan 8.270 nan 0.000 0.389 4 L N 2.283 123.557 121.223 0.086 0.000 2.316 4 L HA 0.695 5.036 4.340 0.001 0.000 0.280 4 L C -0.567 176.339 176.870 0.061 0.000 1.006 4 L CA -1.162 53.721 54.840 0.072 0.000 0.836 4 L CB 1.811 43.895 42.059 0.042 0.000 1.221 4 L HN 0.625 nan 8.230 nan 0.000 0.418 5 V N 2.754 122.694 119.914 0.044 0.000 2.513 5 V HA 0.561 4.681 4.120 0.001 0.000 0.299 5 V C -0.452 175.667 176.094 0.042 0.000 1.035 5 V CA -0.212 62.116 62.300 0.046 0.000 0.889 5 V CB 1.933 33.777 31.823 0.036 0.000 0.988 5 V HN 0.845 nan 8.190 nan 0.000 0.440 6 Q N 3.252 123.087 119.800 0.059 0.000 2.241 6 Q HA 0.570 4.911 4.340 0.001 0.000 0.262 6 Q C 0.197 176.237 176.000 0.067 0.000 1.014 6 Q CA -0.532 55.317 55.803 0.077 0.000 0.885 6 Q CB 1.898 30.701 28.738 0.108 0.000 1.311 6 Q HN 1.045 nan 8.270 nan 0.000 0.461 7 S N -0.332 115.417 115.700 0.082 0.000 2.589 7 S HA 0.358 4.828 4.470 0.001 0.000 0.265 7 S C 0.557 175.189 174.600 0.052 0.000 1.342 7 S CA -0.409 57.830 58.200 0.065 0.000 1.005 7 S CB 0.451 63.698 63.200 0.078 0.000 0.909 7 S HN 0.700 nan 8.310 nan 0.000 0.555 8 G N 0.451 109.273 108.800 0.036 0.000 2.588 8 G HA2 0.480 4.441 3.960 0.001 0.000 0.278 8 G HA3 0.480 4.441 3.960 0.001 0.000 0.278 8 G C -2.495 172.420 174.900 0.026 0.000 1.307 8 G CA -1.583 43.531 45.100 0.023 0.000 1.016 8 G HN 0.720 nan 8.290 nan 0.000 0.503 9 P HA 0.129 nan 4.420 nan 0.000 0.264 9 P C -0.703 176.611 177.300 0.025 0.000 1.193 9 P CA 0.411 63.521 63.100 0.017 0.000 0.763 9 P CB 1.027 32.724 31.700 -0.005 0.000 0.810 10 E N 2.188 122.415 120.200 0.044 0.000 2.195 10 E HA 0.417 4.768 4.350 0.001 0.000 0.271 10 E C -0.704 175.937 176.600 0.067 0.000 0.923 10 E CA -0.960 55.469 56.400 0.049 0.000 0.790 10 E CB 2.219 31.947 29.700 0.048 0.000 1.155 10 E HN 0.307 nan 8.360 nan 0.000 0.402 11 L N 2.896 124.164 121.223 0.074 0.000 2.342 11 L HA 0.410 4.751 4.340 0.001 0.000 0.276 11 L C -1.114 175.820 176.870 0.107 0.000 0.997 11 L CA -0.358 54.553 54.840 0.117 0.000 0.838 11 L CB 0.703 42.852 42.059 0.150 0.000 1.224 11 L HN 0.197 nan 8.230 nan 0.000 0.416 12 K N 3.776 124.238 120.400 0.104 0.000 2.350 12 K HA 0.554 4.874 4.320 0.001 0.000 0.241 12 K C -0.829 175.815 176.600 0.074 0.000 0.994 12 K CA -0.850 55.480 56.287 0.072 0.000 0.839 12 K CB 2.138 34.665 32.500 0.046 0.000 1.244 12 K HN 0.516 nan 8.250 nan 0.000 0.443 13 K N 1.566 121.994 120.400 0.045 0.000 2.098 13 K HA 0.346 4.667 4.320 0.001 0.000 0.261 13 K C -2.384 174.229 176.600 0.022 0.000 0.987 13 K CA -1.826 54.480 56.287 0.031 0.000 0.916 13 K CB 0.510 33.019 32.500 0.014 0.000 1.039 13 K HN 0.200 nan 8.250 nan 0.000 0.455 14 P HA -0.110 nan 4.420 nan 0.000 0.265 14 P C 0.562 177.861 177.300 -0.002 0.000 1.187 14 P CA 1.025 64.132 63.100 0.012 0.000 0.766 14 P CB 0.435 32.140 31.700 0.009 0.000 0.820 15 G N 1.099 109.893 108.800 -0.011 0.000 2.225 15 G HA2 -0.254 3.706 3.960 0.001 0.000 0.254 15 G HA3 -0.254 3.706 3.960 0.001 0.000 0.254 15 G C 0.325 175.206 174.900 -0.031 0.000 0.988 15 G CA -0.008 45.077 45.100 -0.024 0.000 0.625 15 G HN 0.548 nan 8.290 nan 0.000 0.527 16 E N 0.031 120.217 120.200 -0.023 0.000 2.869 16 E HA 0.577 4.927 4.350 0.001 0.000 0.258 16 E C -0.002 176.571 176.600 -0.044 0.000 1.354 16 E CA 0.244 56.628 56.400 -0.027 0.000 1.065 16 E CB 0.498 30.191 29.700 -0.012 0.000 1.215 16 E HN 0.170 nan 8.360 nan 0.000 0.659 17 T N 0.312 114.839 114.554 -0.045 0.000 2.893 17 T HA 0.458 4.808 4.350 0.001 0.000 0.291 17 T C -1.291 173.372 174.700 -0.061 0.000 1.028 17 T CA -0.600 61.462 62.100 -0.063 0.000 0.995 17 T CB 1.743 70.577 68.868 -0.056 0.000 1.051 17 T HN 0.164 nan 8.240 nan 0.000 0.470 18 V N 2.278 122.140 119.914 -0.086 0.000 2.789 18 V HA 0.766 4.886 4.120 0.001 0.000 0.311 18 V C -1.306 174.699 176.094 -0.148 0.000 1.073 18 V CA -0.849 61.396 62.300 -0.092 0.000 0.921 18 V CB 1.988 33.764 31.823 -0.079 0.000 1.009 18 V HN 0.826 nan 8.190 nan 0.000 0.426 19 K N 6.301 126.610 120.400 -0.151 0.000 2.535 19 K HA 0.611 4.931 4.320 0.001 0.000 0.253 19 K C -1.351 175.176 176.600 -0.122 0.000 0.953 19 K CA -0.497 55.642 56.287 -0.246 0.000 0.863 19 K CB 1.258 33.583 32.500 -0.291 0.000 1.111 19 K HN 0.697 nan 8.250 nan 0.000 0.431 20 I N 3.453 123.940 120.570 -0.138 0.000 2.353 20 I HA 0.191 4.361 4.170 0.001 0.000 0.293 20 I C 0.165 176.382 176.117 0.166 0.000 0.992 20 I CA -0.511 60.794 61.300 0.009 0.000 1.268 20 I CB 1.788 39.776 38.000 -0.021 0.000 1.387 20 I HN 0.640 nan 8.210 nan 0.000 0.478 21 S N 5.123 120.950 115.700 0.213 0.000 2.549 21 S HA 0.586 5.056 4.470 0.001 0.000 0.297 21 S C -0.718 173.960 174.600 0.131 0.000 1.115 21 S CA -0.726 57.538 58.200 0.107 0.000 1.059 21 S CB 1.871 65.130 63.200 0.098 0.000 1.046 21 S HN 0.761 nan 8.310 nan 0.000 0.506 22 c N 3.835 122.450 118.600 0.026 0.000 2.478 22 c HA 0.607 5.177 4.570 0.001 0.000 0.334 22 c C -0.472 173.576 174.090 -0.069 0.000 1.106 22 c CA -0.600 55.738 56.329 0.015 0.000 1.363 22 c CB -0.164 42.325 42.510 -0.036 0.000 1.941 22 c HN 1.078 nan 8.230 nan 0.000 0.436 23 K N 4.524 124.888 120.400 -0.060 0.000 2.183 23 K HA 0.710 5.030 4.320 0.001 0.000 0.274 23 K C -0.185 176.393 176.600 -0.038 0.000 1.009 23 K CA -0.079 56.150 56.287 -0.097 0.000 0.888 23 K CB 1.272 33.724 32.500 -0.081 0.000 1.078 23 K HN 0.844 nan 8.250 nan 0.000 0.459 24 A N 2.705 125.486 122.820 -0.065 0.000 2.305 24 A HA 0.522 4.843 4.320 0.001 0.000 0.322 24 A C -0.795 176.743 177.584 -0.076 0.000 1.187 24 A CA -0.538 51.518 52.037 0.032 0.000 0.825 24 A CB 0.880 19.971 19.000 0.152 0.000 1.164 24 A HN 0.778 nan 8.150 nan 0.000 0.498 25 S N 0.792 116.497 115.700 0.009 0.000 2.541 25 S HA 0.729 5.199 4.470 0.001 0.000 0.271 25 S C 0.363 175.009 174.600 0.077 0.000 1.133 25 S CA 0.235 58.424 58.200 -0.018 0.000 0.876 25 S CB 1.311 64.509 63.200 -0.003 0.000 1.105 25 S HN 2.610 nan 8.310 nan 0.000 0.470 26 G N 0.483 109.315 108.800 0.054 0.000 2.176 26 G HA2 -0.100 3.861 3.960 0.001 0.000 0.232 26 G HA3 -0.100 3.861 3.960 0.001 0.000 0.232 26 G C -0.288 174.744 174.900 0.220 0.000 0.986 26 G CA 0.664 45.840 45.100 0.126 0.000 0.643 26 G HN 2.124 nan 8.290 nan 0.000 0.522 27 Y N -1.831 118.511 120.300 0.071 0.000 2.725 27 Y HA 0.719 5.270 4.550 0.001 0.000 0.333 27 Y C -0.153 175.823 175.900 0.127 0.000 1.242 27 Y CA -0.767 57.392 58.100 0.097 0.000 1.059 27 Y CB 0.437 38.965 38.460 0.113 0.000 1.306 27 Y HN 0.101 nan 8.280 nan 0.000 0.454 28 T N 3.732 118.370 114.554 0.141 0.000 2.738 28 T HA 0.072 4.422 4.350 0.001 0.000 0.294 28 T C 0.559 175.258 174.700 -0.002 0.000 0.914 28 T CA -0.093 62.026 62.100 0.031 0.000 1.052 28 T CB -0.256 68.667 68.868 0.092 0.000 0.897 28 T HN 0.633 nan 8.240 nan 0.000 0.522 29 F N 3.798 123.519 119.950 -0.382 0.000 2.111 29 F HA -0.242 4.286 4.527 0.001 0.000 0.300 29 F C 2.417 178.235 175.800 0.030 0.000 1.088 29 F CA 1.822 59.659 58.000 -0.271 0.000 1.243 29 F CB -0.504 38.375 39.000 -0.201 0.000 0.996 29 F HN 0.498 nan 8.300 nan 0.000 0.483 30 T N -0.735 113.814 114.554 -0.007 0.000 3.113 30 T HA -0.092 4.259 4.350 0.001 0.000 0.263 30 T C 1.140 175.779 174.700 -0.103 0.000 1.143 30 T CA 1.143 63.184 62.100 -0.098 0.000 1.090 30 T CB -0.389 68.482 68.868 0.004 0.000 0.922 30 T HN 0.255 nan 8.240 nan 0.000 0.521 31 D N -0.079 120.289 120.400 -0.053 0.000 2.340 31 D HA 0.120 4.760 4.640 0.001 0.000 0.220 31 D C -0.594 175.365 176.300 -0.568 0.000 1.039 31 D CA 0.474 54.325 54.000 -0.250 0.000 0.866 31 D CB 0.264 40.915 40.800 -0.249 0.000 0.913 31 D HN 0.430 nan 8.370 nan 0.000 0.523 32 Y N -0.787 119.504 120.300 -0.015 0.000 2.504 32 Y HA 0.170 4.721 4.550 0.001 0.000 0.344 32 Y C 1.370 177.203 175.900 -0.110 0.000 1.023 32 Y CA -0.808 57.256 58.100 -0.060 0.000 1.020 32 Y CB 1.781 40.195 38.460 -0.076 0.000 1.282 32 Y HN -0.356 nan 8.280 nan 0.000 0.454 33 S N 1.626 117.365 115.700 0.064 0.000 2.369 33 S HA -0.202 4.269 4.470 0.001 0.000 0.225 33 S C 0.214 174.809 174.600 -0.009 0.000 1.043 33 S CA 1.874 60.079 58.200 0.009 0.000 1.074 33 S CB -0.370 62.731 63.200 -0.166 0.000 0.962 33 S HN 0.761 nan 8.310 nan 0.000 0.433 34 M N -0.581 119.005 119.600 -0.024 0.000 4.045 34 M HA -0.119 4.361 4.480 0.001 0.000 0.157 34 M C -2.053 174.157 176.300 -0.150 0.000 1.532 34 M CA 0.293 55.557 55.300 -0.061 0.000 1.096 34 M CB -1.355 31.228 32.600 -0.028 0.000 1.346 34 M HN 0.206 nan 8.290 nan 0.000 0.193 35 Y N 3.154 123.346 120.300 -0.180 0.000 2.453 35 Y HA 0.763 5.313 4.550 0.001 0.000 0.326 35 Y C -0.189 175.531 175.900 -0.300 0.000 1.186 35 Y CA 0.126 58.165 58.100 -0.102 0.000 1.200 35 Y CB 1.236 39.598 38.460 -0.162 0.000 1.247 35 Y HN 0.686 nan 8.280 nan 0.000 0.482 36 W N 1.049 122.438 121.300 0.148 0.000 2.702 36 W HA 0.724 5.385 4.660 0.001 0.000 0.331 36 W C -1.554 175.040 176.519 0.125 0.000 1.049 36 W CA -0.716 56.703 57.345 0.124 0.000 1.230 36 W CB 1.771 31.283 29.460 0.086 0.000 1.408 36 W HN 0.073 nan 8.180 nan 0.000 0.492 37 V N 3.162 123.336 119.914 0.433 0.000 2.638 37 V HA 0.380 4.501 4.120 0.001 0.000 0.306 37 V C -0.398 175.945 176.094 0.414 0.000 1.052 37 V CA -1.580 60.939 62.300 0.365 0.000 0.885 37 V CB 1.752 33.819 31.823 0.407 0.000 0.999 37 V HN 0.418 nan 8.190 nan 0.000 0.424 38 K N 3.446 123.988 120.400 0.236 0.000 2.183 38 K HA 0.438 4.759 4.320 0.001 0.000 0.274 38 K C -0.592 176.083 176.600 0.125 0.000 1.009 38 K CA -0.518 55.840 56.287 0.118 0.000 0.888 38 K CB 1.056 33.630 32.500 0.123 0.000 1.078 38 K HN 0.644 nan 8.250 nan 0.000 0.459 39 Q N 3.171 122.991 119.800 0.033 0.000 2.523 39 Q HA 0.328 4.668 4.340 0.001 0.000 0.251 39 Q C -1.617 174.385 176.000 0.002 0.000 1.033 39 Q CA -0.411 55.452 55.803 0.100 0.000 0.746 39 Q CB 1.676 30.588 28.738 0.289 0.000 1.189 39 Q HN 0.759 nan 8.270 nan 0.000 0.508 40 A N 4.518 127.358 122.820 0.033 0.000 2.312 40 A HA 0.711 5.032 4.320 0.001 0.000 0.326 40 A C -2.415 175.197 177.584 0.047 0.000 1.172 40 A CA -1.600 50.457 52.037 0.034 0.000 0.821 40 A CB 0.580 19.621 19.000 0.069 0.000 1.166 40 A HN 0.414 nan 8.150 nan 0.000 0.493 41 P HA 0.257 nan 4.420 nan 0.000 0.262 41 P C 1.067 178.395 177.300 0.046 0.000 1.199 41 P CA 2.016 65.144 63.100 0.045 0.000 0.763 41 P CB 0.686 32.416 31.700 0.050 0.000 0.790 42 G N 2.221 111.045 108.800 0.040 0.000 2.258 42 G HA2 -0.224 3.736 3.960 0.001 0.000 0.233 42 G HA3 -0.224 3.736 3.960 0.001 0.000 0.233 42 G C 0.140 175.064 174.900 0.040 0.000 1.006 42 G CA -0.060 45.063 45.100 0.038 0.000 0.620 42 G HN 0.503 nan 8.290 nan 0.000 0.511 43 K N 0.638 121.067 120.400 0.048 0.000 2.139 43 K HA 0.719 5.040 4.320 0.001 0.000 0.243 43 K C 1.232 177.861 176.600 0.049 0.000 0.983 43 K CA 0.200 56.520 56.287 0.055 0.000 0.890 43 K CB 1.236 33.781 32.500 0.075 0.000 1.090 43 K HN 0.322 nan 8.250 nan 0.000 0.445 44 G N 0.202 109.031 108.800 0.048 0.000 3.372 44 G HA2 0.336 4.297 3.960 0.001 0.000 0.178 44 G HA3 0.336 4.297 3.960 0.001 0.000 0.178 44 G C -0.774 174.157 174.900 0.052 0.000 1.817 44 G CA -0.471 44.648 45.100 0.032 0.000 0.996 44 G HN 0.320 nan 8.290 nan 0.000 0.559 45 L N 0.956 122.210 121.223 0.051 0.000 2.313 45 L HA 0.507 4.847 4.340 0.001 0.000 0.283 45 L C -0.647 176.298 176.870 0.126 0.000 1.013 45 L CA -0.780 54.114 54.840 0.090 0.000 0.816 45 L CB 1.971 44.059 42.059 0.050 0.000 1.236 45 L HN 0.129 nan 8.230 nan 0.000 0.419 46 K N 3.532 124.031 120.400 0.164 0.000 2.397 46 K HA 0.388 4.708 4.320 0.001 0.000 0.253 46 K C -0.747 175.952 176.600 0.166 0.000 0.932 46 K CA -0.748 55.647 56.287 0.181 0.000 0.795 46 K CB 2.721 35.365 32.500 0.241 0.000 1.159 46 K HN 0.501 nan 8.250 nan 0.000 0.424 47 R N 3.292 123.891 120.500 0.166 0.000 2.401 47 R HA 0.142 4.483 4.340 0.001 0.000 0.299 47 R C 0.795 177.123 176.300 0.047 0.000 1.064 47 R CA 0.267 56.461 56.100 0.156 0.000 1.000 47 R CB 0.461 30.884 30.300 0.206 0.000 0.973 47 R HN 0.620 nan 8.270 nan 0.000 0.438 48 M N 2.122 121.643 119.600 -0.131 0.000 2.447 48 M HA 0.229 4.709 4.480 0.001 0.000 0.266 48 M C 0.908 177.157 176.300 -0.084 0.000 1.120 48 M CA 1.013 55.937 55.300 -0.626 0.000 1.166 48 M CB 0.677 32.819 32.600 -0.764 0.000 1.349 48 M HN 0.836 nan 8.290 nan 0.000 0.463 49 G N -0.589 108.270 108.800 0.098 0.000 2.315 49 G HA2 0.333 4.293 3.960 0.001 0.000 0.294 49 G HA3 0.333 4.293 3.960 0.001 0.000 0.294 49 G C -2.758 172.231 174.900 0.150 0.000 1.300 49 G CA -0.803 44.348 45.100 0.086 0.000 0.843 49 G HN 0.392 nan 8.290 nan 0.000 0.527 50 W N -0.392 120.768 121.300 -0.233 0.000 3.075 50 W HA 0.855 5.516 4.660 0.001 0.000 0.334 50 W C -1.983 174.350 176.519 -0.311 0.000 1.243 50 W CA -1.608 55.484 57.345 -0.421 0.000 1.170 50 W CB 1.119 29.908 29.460 -1.120 0.000 1.452 50 W HN 0.746 nan 8.180 nan 0.000 0.572 51 I N 3.478 123.943 120.570 -0.176 0.000 2.582 51 I HA 0.327 4.497 4.170 0.001 0.000 0.292 51 I C -0.726 175.408 176.117 0.029 0.000 1.066 51 I CA -0.961 60.190 61.300 -0.249 0.000 1.053 51 I CB 1.584 39.557 38.000 -0.045 0.000 1.241 51 I HN 0.614 nan 8.210 nan 0.000 0.421 52 N N 4.663 123.344 118.700 -0.031 0.000 2.405 52 N HA 0.022 4.763 4.740 0.001 0.000 0.260 52 N C 0.851 176.362 175.510 0.002 0.000 1.152 52 N CA 0.408 53.513 53.050 0.091 0.000 0.948 52 N CB 1.160 39.689 38.487 0.069 0.000 1.111 52 N HN 0.776 nan 8.380 nan 0.000 0.485 53 T N 0.316 114.832 114.554 -0.063 0.000 3.072 53 T HA -0.071 4.279 4.350 0.001 0.000 0.266 53 T C 1.229 175.873 174.700 -0.093 0.000 1.127 53 T CA 0.721 62.711 62.100 -0.183 0.000 1.107 53 T CB 0.119 68.627 68.868 -0.599 0.000 0.910 53 T HN 0.665 nan 8.240 nan 0.000 0.513 54 E N 1.542 121.713 120.200 -0.048 0.000 2.122 54 E HA -0.101 4.250 4.350 0.001 0.000 0.190 54 E C 2.072 178.680 176.600 0.013 0.000 0.977 54 E CA 1.429 57.821 56.400 -0.014 0.000 0.820 54 E CB 0.123 29.811 29.700 -0.019 0.000 0.770 54 E HN 0.697 nan 8.360 nan 0.000 0.462 55 T N -4.437 110.124 114.554 0.012 0.000 2.971 55 T HA 0.343 4.693 4.350 0.001 0.000 0.252 55 T C 1.397 176.107 174.700 0.017 0.000 1.022 55 T CA 0.674 62.783 62.100 0.016 0.000 0.980 55 T CB 0.954 69.827 68.868 0.009 0.000 1.044 55 T HN 0.301 nan 8.240 nan 0.000 0.501 56 G N 1.487 110.296 108.800 0.015 0.000 2.175 56 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 56 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 56 G C -0.144 174.735 174.900 -0.035 0.000 0.982 56 G CA 0.187 45.298 45.100 0.017 0.000 0.641 56 G HN 0.843 nan 8.290 nan 0.000 0.527 57 E N 2.251 122.412 120.200 -0.064 0.000 2.351 57 E HA 0.347 4.698 4.350 0.001 0.000 0.266 57 E C -2.103 174.336 176.600 -0.268 0.000 1.031 57 E CA -1.210 55.115 56.400 -0.124 0.000 0.911 57 E CB 0.911 30.548 29.700 -0.106 0.000 0.986 57 E HN 0.301 nan 8.360 nan 0.000 0.446 58 P HA 0.150 nan 4.420 nan 0.000 0.299 58 P C -1.186 175.669 177.300 -0.741 0.000 1.323 58 P CA -0.613 62.141 63.100 -0.576 0.000 0.896 58 P CB 1.835 33.249 31.700 -0.476 0.000 1.081 59 T N 1.996 115.907 114.554 -1.072 0.000 2.840 59 T HA 0.529 4.879 4.350 0.001 0.000 0.287 59 T C -1.049 173.225 174.700 -0.710 0.000 0.991 59 T CA -0.439 61.160 62.100 -0.835 0.000 0.964 59 T CB 0.028 68.290 68.868 -1.010 0.000 0.954 59 T HN 0.131 nan 8.240 nan 0.000 0.438 60 Y N 2.332 122.555 120.300 -0.127 0.000 2.403 60 Y HA 0.674 5.224 4.550 0.001 0.000 0.323 60 Y C 0.945 176.900 175.900 0.092 0.000 1.226 60 Y CA -0.901 57.205 58.100 0.009 0.000 1.235 60 Y CB 1.110 39.605 38.460 0.059 0.000 1.248 60 Y HN 0.907 nan 8.280 nan 0.000 0.489 61 A N 0.930 123.961 122.820 0.352 0.000 2.316 61 A HA 0.228 4.549 4.320 0.001 0.000 0.284 61 A C 0.752 178.508 177.584 0.288 0.000 1.115 61 A CA -0.607 51.626 52.037 0.326 0.000 0.812 61 A CB 0.201 19.444 19.000 0.405 0.000 1.064 61 A HN 0.885 nan 8.150 nan 0.000 0.489 62 D N 0.940 121.448 120.400 0.180 0.000 2.149 62 D HA -0.173 4.467 4.640 0.001 0.000 0.194 62 D C 0.515 176.814 176.300 -0.002 0.000 1.001 62 D CA 1.953 56.008 54.000 0.092 0.000 0.849 62 D CB -0.086 40.752 40.800 0.065 0.000 0.939 62 D HN 0.615 nan 8.370 nan 0.000 0.449 63 D N -0.952 119.386 120.400 -0.102 0.000 2.378 63 D HA -0.046 4.594 4.640 0.001 0.000 0.227 63 D C 0.326 176.114 176.300 -0.854 0.000 1.012 63 D CA 0.257 53.987 54.000 -0.449 0.000 0.905 63 D CB -0.188 40.255 40.800 -0.595 0.000 0.895 63 D HN 0.264 nan 8.370 nan 0.000 0.532 64 F N 0.443 120.351 119.950 -0.069 0.000 2.879 64 F HA 0.236 4.763 4.527 0.001 0.000 0.354 64 F C 0.636 176.426 175.800 -0.016 0.000 1.291 64 F CA -0.660 57.203 58.000 -0.228 0.000 1.238 64 F CB 0.449 39.195 39.000 -0.423 0.000 1.005 64 F HN -0.463 nan 8.300 nan 0.000 0.508 65 K N 0.238 120.692 120.400 0.090 0.000 2.118 65 K HA 0.721 5.041 4.320 0.001 0.000 0.267 65 K C 0.915 177.540 176.600 0.041 0.000 0.991 65 K CA 0.479 56.774 56.287 0.013 0.000 0.916 65 K CB 1.420 33.927 32.500 0.012 0.000 1.041 65 K HN 0.412 nan 8.250 nan 0.000 0.455 66 G N 2.539 111.300 108.800 -0.064 0.000 3.692 66 G HA2 -0.331 3.629 3.960 0.001 0.000 0.265 66 G HA3 -0.331 3.629 3.960 0.001 0.000 0.265 66 G C 0.771 175.613 174.900 -0.098 0.000 1.733 66 G CA -0.058 45.008 45.100 -0.057 0.000 1.144 66 G HN 0.553 nan 8.290 nan 0.000 0.602 67 R N 0.420 120.852 120.500 -0.114 0.000 2.328 67 R HA 0.218 4.559 4.340 0.001 0.000 0.207 67 R C 0.217 176.199 176.300 -0.530 0.000 1.056 67 R CA 0.655 56.547 56.100 -0.347 0.000 1.016 67 R CB -0.203 29.799 30.300 -0.498 0.000 0.872 67 R HN 0.273 nan 8.270 nan 0.000 0.471 68 F N 0.088 119.970 119.950 -0.113 0.000 2.458 68 F HA 0.579 5.107 4.527 0.001 0.000 0.330 68 F C 0.277 175.969 175.800 -0.181 0.000 1.082 68 F CA -1.161 56.786 58.000 -0.087 0.000 0.995 68 F CB 1.527 40.554 39.000 0.045 0.000 1.170 68 F HN -0.182 nan 8.300 nan 0.000 0.478 69 A N 2.579 125.502 122.820 0.172 0.000 2.520 69 A HA 0.822 5.142 4.320 0.001 0.000 0.298 69 A C -2.086 175.676 177.584 0.297 0.000 1.051 69 A CA -0.585 51.566 52.037 0.190 0.000 0.690 69 A CB 1.349 20.276 19.000 -0.123 0.000 1.281 69 A HN 0.566 nan 8.150 nan 0.000 0.402 70 L N 2.055 123.457 121.223 0.298 0.000 2.333 70 L HA 0.758 5.099 4.340 0.001 0.000 0.280 70 L C 0.507 177.471 176.870 0.157 0.000 1.004 70 L CA 0.218 55.143 54.840 0.142 0.000 0.820 70 L CB 1.542 43.578 42.059 -0.037 0.000 1.247 70 L HN 0.976 nan 8.230 nan 0.000 0.416 71 S N 3.286 119.162 115.700 0.294 0.000 2.697 71 S HA 0.991 5.461 4.470 0.001 0.000 0.289 71 S C -1.034 173.804 174.600 0.396 0.000 1.149 71 S CA -0.797 57.574 58.200 0.286 0.000 0.850 71 S CB 2.177 65.547 63.200 0.285 0.000 1.151 71 S HN 0.442 nan 8.310 nan 0.000 0.491 72 L N -1.563 119.871 121.223 0.352 0.000 2.479 72 L HA 0.832 5.173 4.340 0.001 0.000 0.255 72 L C -1.477 175.590 176.870 0.328 0.000 1.026 72 L CA -0.585 54.486 54.840 0.384 0.000 0.842 72 L CB 1.526 43.821 42.059 0.394 0.000 1.444 72 L HN 0.722 nan 8.230 nan 0.000 0.409 73 D N -0.077 120.482 120.400 0.265 0.000 2.434 73 D HA 0.274 4.914 4.640 0.001 0.000 0.275 73 D C 0.380 176.701 176.300 0.034 0.000 1.172 73 D CA -0.141 53.963 54.000 0.172 0.000 0.916 73 D CB 1.332 42.269 40.800 0.229 0.000 1.041 73 D HN 0.740 nan 8.370 nan 0.000 0.501 74 T N 0.458 115.080 114.554 0.113 0.000 2.778 74 T HA -0.191 4.160 4.350 0.001 0.000 0.269 74 T C 1.926 176.610 174.700 -0.027 0.000 1.050 74 T CA 1.987 64.153 62.100 0.109 0.000 1.137 74 T CB 0.016 69.004 68.868 0.201 0.000 0.860 74 T HN 0.515 nan 8.240 nan 0.000 0.468 75 S N 1.059 116.753 115.700 -0.010 0.000 2.442 75 S HA 0.111 4.581 4.470 0.001 0.000 0.236 75 S C 1.805 176.357 174.600 -0.080 0.000 1.007 75 S CA 0.792 58.976 58.200 -0.027 0.000 0.965 75 S CB -0.205 62.994 63.200 -0.002 0.000 0.773 75 S HN 0.489 nan 8.310 nan 0.000 0.504 76 A N 0.086 122.826 122.820 -0.133 0.000 2.538 76 A HA 0.666 4.987 4.320 0.001 0.000 0.269 76 A C 0.866 178.235 177.584 -0.358 0.000 1.231 76 A CA 0.161 52.094 52.037 -0.174 0.000 0.948 76 A CB -0.226 18.717 19.000 -0.094 0.000 1.110 76 A HN 0.614 nan 8.150 nan 0.000 0.529 77 S N 0.442 115.773 115.700 -0.616 0.000 3.559 77 S HA -0.132 4.338 4.470 0.001 0.000 0.369 77 S C 0.129 174.002 174.600 -1.212 0.000 0.987 77 S CA 1.208 58.614 58.200 -1.322 0.000 1.187 77 S CB -1.671 61.124 63.200 -0.674 0.000 0.914 77 S HN 0.737 nan 8.310 nan 0.000 0.480 78 T N 1.138 115.125 114.554 -0.946 0.000 2.886 78 T HA 0.729 5.079 4.350 0.001 0.000 0.292 78 T C -0.010 174.490 174.700 -0.333 0.000 1.012 78 T CA 0.088 61.871 62.100 -0.527 0.000 0.982 78 T CB 1.926 70.532 68.868 -0.437 0.000 1.018 78 T HN 0.551 nan 8.240 nan 0.000 0.451 79 A N 2.467 125.203 122.820 -0.141 0.000 2.330 79 A HA 0.917 5.238 4.320 0.001 0.000 0.329 79 A C -1.729 175.815 177.584 -0.066 0.000 1.135 79 A CA -0.612 51.515 52.037 0.150 0.000 0.817 79 A CB 0.876 20.155 19.000 0.465 0.000 1.269 79 A HN 0.782 nan 8.150 nan 0.000 0.469 80 Y N -0.622 119.884 120.300 0.343 0.000 2.524 80 Y HA 0.570 5.120 4.550 0.001 0.000 0.347 80 Y C -0.601 175.127 175.900 -0.286 0.000 1.005 80 Y CA -0.774 57.348 58.100 0.037 0.000 1.025 80 Y CB 2.257 40.670 38.460 -0.078 0.000 1.275 80 Y HN 0.607 nan 8.280 nan 0.000 0.460 81 L N 3.578 124.459 121.223 -0.569 0.000 2.319 81 L HA 0.589 4.930 4.340 0.001 0.000 0.281 81 L C -1.569 175.036 176.870 -0.441 0.000 1.005 81 L CA -0.635 53.730 54.840 -0.792 0.000 0.828 81 L CB 0.474 41.641 42.059 -1.488 0.000 1.227 81 L HN 0.607 nan 8.230 nan 0.000 0.415 82 H N 5.689 124.631 119.070 -0.213 0.000 2.476 82 H HA 0.643 5.200 4.556 0.001 0.000 0.328 82 H C -0.706 174.513 175.328 -0.182 0.000 1.073 82 H CA -0.403 55.549 56.048 -0.161 0.000 1.229 82 H CB 1.386 31.081 29.762 -0.112 0.000 1.432 82 H HN 0.537 nan 8.280 nan 0.000 0.477 83 I N 2.790 123.276 120.570 -0.140 0.000 2.439 83 I HA 0.238 4.408 4.170 0.001 0.000 0.283 83 I C -0.233 175.734 176.117 -0.249 0.000 1.023 83 I CA -0.667 60.454 61.300 -0.299 0.000 1.100 83 I CB 1.261 39.089 38.000 -0.288 0.000 1.238 83 I HN 0.567 nan 8.210 nan 0.000 0.445 84 S N 3.125 118.657 115.700 -0.281 0.000 2.651 84 S HA 0.484 4.954 4.470 0.001 0.000 0.291 84 S C 0.112 174.595 174.600 -0.195 0.000 1.141 84 S CA -0.637 57.451 58.200 -0.187 0.000 1.027 84 S CB 1.229 64.343 63.200 -0.143 0.000 1.043 84 S HN 0.765 nan 8.310 nan 0.000 0.530 85 N N -0.042 118.584 118.700 -0.123 0.000 2.727 85 N HA -0.133 4.608 4.740 0.001 0.000 0.251 85 N C -0.752 174.706 175.510 -0.086 0.000 1.040 85 N CA 0.414 53.409 53.050 -0.092 0.000 0.712 85 N CB -1.617 36.815 38.487 -0.092 0.000 0.912 85 N HN 0.637 nan 8.380 nan 0.000 0.545 86 L N -0.151 121.029 121.223 -0.071 0.000 2.593 86 L HA -0.038 4.302 4.340 0.001 0.000 0.287 86 L C 0.913 177.786 176.870 0.005 0.000 1.243 86 L CA 0.953 55.775 54.840 -0.031 0.000 0.890 86 L CB 0.259 42.315 42.059 -0.004 0.000 1.134 86 L HN 0.239 nan 8.230 nan 0.000 0.502 87 K N 2.030 122.453 120.400 0.038 0.000 2.395 87 K HA 0.320 4.640 4.320 0.001 0.000 0.247 87 K C 0.391 177.044 176.600 0.088 0.000 0.973 87 K CA -1.021 55.298 56.287 0.054 0.000 0.828 87 K CB 1.383 33.916 32.500 0.055 0.000 1.272 87 K HN 0.368 nan 8.250 nan 0.000 0.439 88 N N 1.425 120.173 118.700 0.080 0.000 2.192 88 N HA -0.182 4.558 4.740 0.001 0.000 0.188 88 N C 0.700 176.282 175.510 0.120 0.000 1.013 88 N CA 1.493 54.601 53.050 0.096 0.000 0.863 88 N CB 0.070 38.602 38.487 0.076 0.000 0.990 88 N HN 0.513 nan 8.380 nan 0.000 0.430 89 E N 0.821 121.093 120.200 0.120 0.000 2.401 89 E HA -0.097 4.253 4.350 0.001 0.000 0.199 89 E C 0.857 177.583 176.600 0.209 0.000 1.023 89 E CA 0.672 57.158 56.400 0.142 0.000 0.859 89 E CB -0.100 29.678 29.700 0.129 0.000 0.780 89 E HN 0.351 nan 8.360 nan 0.000 0.523 90 D N -0.315 120.225 120.400 0.233 0.000 2.348 90 D HA -0.046 4.595 4.640 0.001 0.000 0.211 90 D C 0.465 176.966 176.300 0.334 0.000 0.998 90 D CA 0.521 54.727 54.000 0.344 0.000 0.873 90 D CB -0.133 40.844 40.800 0.296 0.000 0.925 90 D HN 0.145 nan 8.370 nan 0.000 0.524 91 T N -0.089 114.598 114.554 0.222 0.000 2.817 91 T HA 0.463 4.813 4.350 0.001 0.000 0.295 91 T C -0.069 174.714 174.700 0.138 0.000 0.958 91 T CA -0.086 62.131 62.100 0.195 0.000 1.157 91 T CB 0.556 69.521 68.868 0.161 0.000 0.898 91 T HN 0.127 nan 8.240 nan 0.000 0.536 92 A N 3.874 126.747 122.820 0.088 0.000 2.526 92 A HA 0.646 4.966 4.320 0.001 0.000 0.306 92 A C -0.413 177.044 177.584 -0.212 0.000 1.088 92 A CA -0.956 51.028 52.037 -0.089 0.000 0.600 92 A CB 0.522 19.405 19.000 -0.195 0.000 1.423 92 A HN 0.754 nan 8.150 nan 0.000 0.582 93 T N 0.800 115.153 114.554 -0.333 0.000 2.797 93 T HA 0.661 5.012 4.350 0.001 0.000 0.279 93 T C -1.542 172.834 174.700 -0.540 0.000 0.991 93 T CA 0.205 62.104 62.100 -0.335 0.000 0.979 93 T CB 0.476 69.196 68.868 -0.247 0.000 0.943 93 T HN 0.368 nan 8.240 nan 0.000 0.444 94 Y N 1.726 121.949 120.300 -0.127 0.000 2.409 94 Y HA 0.684 5.234 4.550 0.001 0.000 0.339 94 Y C -0.416 175.428 175.900 -0.093 0.000 1.033 94 Y CA -1.175 56.957 58.100 0.053 0.000 1.094 94 Y CB 1.199 39.782 38.460 0.205 0.000 1.210 94 Y HN 0.539 nan 8.280 nan 0.000 0.456 95 F N 1.391 121.607 119.950 0.443 0.000 2.577 95 F HA 0.661 5.188 4.527 0.001 0.000 0.318 95 F C -0.267 175.552 175.800 0.031 0.000 1.065 95 F CA -1.173 57.008 58.000 0.301 0.000 0.929 95 F CB 1.478 40.757 39.000 0.465 0.000 1.237 95 F HN 0.560 nan 8.300 nan 0.000 0.468 96 c N 0.889 119.423 118.600 -0.110 0.000 2.454 96 c HA 1.022 5.593 4.570 0.001 0.000 0.336 96 c C -0.331 173.481 174.090 -0.464 0.000 1.189 96 c CA -0.802 55.091 56.329 -0.726 0.000 1.877 96 c CB 0.551 42.356 42.510 -1.174 0.000 2.348 96 c HN 1.111 nan 8.230 nan 0.000 0.508 97 A N 2.198 124.672 122.820 -0.576 0.000 2.572 97 A HA 0.937 5.257 4.320 0.001 0.000 0.295 97 A C -0.962 176.365 177.584 -0.428 0.000 1.072 97 A CA -0.565 51.048 52.037 -0.705 0.000 0.691 97 A CB 1.581 19.740 19.000 -1.401 0.000 1.291 97 A HN 1.129 nan 8.150 nan 0.000 0.404 98 R N 1.015 121.252 120.500 -0.440 0.000 2.621 98 R HA 0.570 4.910 4.340 0.001 0.000 0.284 98 R C 0.565 176.562 176.300 -0.504 0.000 0.998 98 R CA 0.570 56.456 56.100 -0.358 0.000 0.895 98 R CB 1.570 31.651 30.300 -0.364 0.000 1.195 98 R HN 2.516 nan 8.270 nan 0.000 0.450 99 G N 2.376 110.889 108.800 -0.478 0.000 2.582 99 G HA2 -0.324 3.637 3.960 0.001 0.000 0.288 99 G HA3 -0.324 3.637 3.960 0.001 0.000 0.288 99 G C -0.159 174.518 174.900 -0.371 0.000 1.247 99 G CA 0.231 45.032 45.100 -0.497 0.000 0.972 99 G HN 0.452 nan 8.290 nan 0.000 0.557 100 L N 1.761 122.805 121.223 -0.298 0.000 2.781 100 L HA 0.312 4.652 4.340 0.001 0.000 0.245 100 L C 1.678 178.482 176.870 -0.110 0.000 1.118 100 L CA 1.655 56.383 54.840 -0.187 0.000 0.918 100 L CB 0.319 42.298 42.059 -0.133 0.000 1.246 100 L HN 0.770 nan 8.230 nan 0.000 0.526 101 D N -2.343 117.959 120.400 -0.164 0.000 2.501 101 D HA 0.181 4.822 4.640 0.001 0.000 0.224 101 D C -0.237 176.023 176.300 -0.065 0.000 1.202 101 D CA 0.072 54.021 54.000 -0.085 0.000 0.829 101 D CB 0.397 41.130 40.800 -0.111 0.000 1.023 101 D HN 0.006 nan 8.370 nan 0.000 0.499 102 S N -0.162 115.466 115.700 -0.120 0.000 2.575 102 S HA 0.589 5.060 4.470 0.001 0.000 0.278 102 S C -1.505 173.019 174.600 -0.126 0.000 1.139 102 S CA -0.851 57.297 58.200 -0.086 0.000 0.954 102 S CB 1.215 64.293 63.200 -0.204 0.000 1.054 102 S HN 0.197 nan 8.310 nan 0.000 0.483 103 W N 0.804 122.049 121.300 -0.091 0.000 3.138 103 W HA 0.638 5.299 4.660 0.001 0.000 0.331 103 W C 0.496 177.027 176.519 0.019 0.000 1.166 103 W CA -0.484 56.827 57.345 -0.057 0.000 1.212 103 W CB 1.461 30.857 29.460 -0.107 0.000 1.399 103 W HN 0.924 nan 8.180 nan 0.000 0.514 104 G N 1.393 110.370 108.800 0.294 0.000 2.653 104 G HA2 0.214 4.174 3.960 0.001 0.000 0.265 104 G HA3 0.214 4.174 3.960 0.001 0.000 0.265 104 G C 0.688 175.798 174.900 0.350 0.000 1.237 104 G CA -0.297 44.941 45.100 0.229 0.000 0.946 104 G HN 0.529 nan 8.290 nan 0.000 0.522 105 Q N -0.261 119.679 119.800 0.233 0.000 2.472 105 Q HA 0.224 4.564 4.340 0.001 0.000 0.208 105 Q C 0.871 176.999 176.000 0.213 0.000 0.958 105 Q CA 0.931 56.872 55.803 0.230 0.000 0.932 105 Q CB -0.412 28.397 28.738 0.119 0.000 1.007 105 Q HN 1.793 nan 8.270 nan 0.000 0.508 106 G N 0.976 109.815 108.800 0.066 0.000 2.705 106 G HA2 -0.157 3.803 3.960 0.001 0.000 0.686 106 G HA3 -0.157 3.803 3.960 0.001 0.000 0.686 106 G C -0.624 174.139 174.900 -0.228 0.000 1.285 106 G CA -0.149 44.649 45.100 -0.503 0.000 0.800 106 G HN 0.675 nan 8.290 nan 0.000 0.611 107 T N -1.455 112.989 114.554 -0.183 0.000 2.879 107 T HA 0.694 5.044 4.350 0.001 0.000 0.290 107 T C 0.119 174.834 174.700 0.025 0.000 0.993 107 T CA 0.587 62.677 62.100 -0.018 0.000 0.975 107 T CB 1.739 70.656 68.868 0.081 0.000 0.981 107 T HN 1.898 nan 8.240 nan 0.000 0.439 108 S N 3.157 118.863 115.700 0.010 0.000 2.499 108 S HA 0.565 5.035 4.470 0.001 0.000 0.275 108 S C -0.289 174.373 174.600 0.102 0.000 1.257 108 S CA -0.495 57.725 58.200 0.034 0.000 1.050 108 S CB -0.017 63.183 63.200 -0.000 0.000 0.937 108 S HN 0.702 nan 8.310 nan 0.000 0.490 109 V N 5.447 125.466 119.914 0.174 0.000 2.448 109 V HA 0.463 4.584 4.120 0.001 0.000 0.295 109 V C -0.045 176.151 176.094 0.170 0.000 1.025 109 V CA -0.658 61.760 62.300 0.196 0.000 0.859 109 V CB 1.973 33.987 31.823 0.318 0.000 0.988 109 V HN 0.928 nan 8.190 nan 0.000 0.431 110 T N 4.278 118.918 114.554 0.143 0.000 2.786 110 T HA 0.487 4.838 4.350 0.001 0.000 0.283 110 T C -0.364 174.442 174.700 0.176 0.000 0.992 110 T CA -0.371 61.827 62.100 0.163 0.000 0.954 110 T CB 1.545 70.508 68.868 0.158 0.000 0.934 110 T HN 0.313 nan 8.240 nan 0.000 0.440 111 V N 3.500 123.517 119.914 0.171 0.000 2.333 111 V HA 0.700 4.820 4.120 0.001 0.000 0.274 111 V C 0.171 176.353 176.094 0.146 0.000 1.028 111 V CA -0.157 62.227 62.300 0.140 0.000 0.851 111 V CB 1.046 32.938 31.823 0.116 0.000 1.000 111 V HN 0.935 nan 8.190 nan 0.000 0.456 112 S N 3.057 118.841 115.700 0.141 0.000 2.596 112 S HA 0.494 4.964 4.470 0.001 0.000 0.270 112 S C 0.504 175.113 174.600 0.015 0.000 1.155 112 S CA -0.245 58.012 58.200 0.094 0.000 0.827 112 S CB 2.408 65.730 63.200 0.204 0.000 1.130 112 S HN 0.528 nan 8.310 nan 0.000 0.467 113 S N 0.927 116.585 115.700 -0.071 0.000 2.523 113 S HA 0.433 4.903 4.470 0.001 0.000 0.217 113 S C 0.691 175.193 174.600 -0.163 0.000 0.996 113 S CA 0.178 58.328 58.200 -0.082 0.000 0.921 113 S CB 0.255 63.413 63.200 -0.070 0.000 0.829 113 S HN 0.929 nan 8.310 nan 0.000 0.495 114 A N 2.732 125.349 122.820 -0.338 0.000 2.448 114 A HA 0.372 4.693 4.320 0.001 0.000 0.239 114 A C 0.358 177.727 177.584 -0.359 0.000 1.080 114 A CA -0.130 51.574 52.037 -0.555 0.000 0.779 114 A CB 0.121 18.321 19.000 -1.332 0.000 1.026 114 A HN 0.501 nan 8.150 nan 0.000 0.499 115 K N 0.431 120.693 120.400 -0.231 0.000 2.203 115 K HA 0.556 4.876 4.320 0.001 0.000 0.251 115 K C -0.651 176.035 176.600 0.143 0.000 0.944 115 K CA -0.518 55.761 56.287 -0.013 0.000 0.829 115 K CB 1.002 33.498 32.500 -0.006 0.000 1.125 115 K HN 0.403 nan 8.250 nan 0.000 0.430 116 T N 2.419 117.113 114.554 0.233 0.000 2.866 116 T HA 0.043 4.393 4.350 0.001 0.000 0.293 116 T C -0.515 174.336 174.700 0.251 0.000 1.005 116 T CA 0.377 62.658 62.100 0.301 0.000 1.162 116 T CB -0.016 68.970 68.868 0.197 0.000 0.968 116 T HN 0.622 nan 8.240 nan 0.000 0.530 117 T N 6.228 120.982 114.554 0.333 0.000 2.993 117 T HA 0.468 4.819 4.350 0.001 0.000 0.312 117 T C -2.625 172.235 174.700 0.266 0.000 1.115 117 T CA -1.137 61.107 62.100 0.239 0.000 1.027 117 T CB 2.311 71.291 68.868 0.187 0.000 1.116 117 T HN 0.310 nan 8.240 nan 0.000 0.464 118 P HA 0.419 nan 4.420 nan 0.000 0.276 118 P C -2.877 174.447 177.300 0.039 0.000 1.252 118 P CA -1.625 61.560 63.100 0.142 0.000 0.802 118 P CB 0.251 32.014 31.700 0.105 0.000 1.035 119 P HA 0.235 nan 4.420 nan 0.000 0.292 119 P C -0.690 176.551 177.300 -0.098 0.000 1.300 119 P CA -0.559 62.518 63.100 -0.039 0.000 0.900 119 P CB 1.232 32.834 31.700 -0.164 0.000 1.139 120 S N 0.366 115.986 115.700 -0.135 0.000 2.554 120 S HA 0.386 4.857 4.470 0.001 0.000 0.278 120 S C -0.001 174.293 174.600 -0.511 0.000 1.242 120 S CA -0.503 57.504 58.200 -0.322 0.000 1.051 120 S CB 0.590 63.566 63.200 -0.374 0.000 0.986 120 S HN 0.218 nan 8.310 nan 0.000 0.502 121 V N 4.176 123.768 119.914 -0.536 0.000 2.378 121 V HA 0.386 4.506 4.120 0.001 0.000 0.288 121 V C -1.338 174.501 176.094 -0.424 0.000 1.016 121 V CA -0.622 61.426 62.300 -0.421 0.000 0.840 121 V CB 0.488 32.174 31.823 -0.227 0.000 0.994 121 V HN 0.848 nan 8.190 nan 0.000 0.431 122 Y N 6.429 126.741 120.300 0.021 0.000 2.335 122 Y HA 0.488 5.038 4.550 0.001 0.000 0.338 122 Y C -1.998 173.928 175.900 0.042 0.000 0.977 122 Y CA -2.787 55.332 58.100 0.032 0.000 1.114 122 Y CB 2.156 40.638 38.460 0.038 0.000 1.182 122 Y HN 0.440 nan 8.280 nan 0.000 0.463 123 P HA 0.137 nan 4.420 nan 0.000 0.272 123 P C -0.979 176.414 177.300 0.155 0.000 1.223 123 P CA -0.033 63.161 63.100 0.156 0.000 0.784 123 P CB 1.600 33.387 31.700 0.144 0.000 0.923 124 L N 1.645 122.951 121.223 0.139 0.000 2.427 124 L HA 0.618 4.959 4.340 0.001 0.000 0.264 124 L C 0.012 176.907 176.870 0.041 0.000 0.989 124 L CA -0.617 54.280 54.840 0.096 0.000 0.865 124 L CB 1.600 43.721 42.059 0.103 0.000 1.209 124 L HN 0.396 nan 8.230 nan 0.000 0.430 125 A N 3.253 126.102 122.820 0.048 0.000 2.374 125 A HA 0.809 5.130 4.320 0.001 0.000 0.317 125 A C -1.707 175.913 177.584 0.059 0.000 1.094 125 A CA -1.371 50.683 52.037 0.029 0.000 0.765 125 A CB 1.176 20.264 19.000 0.146 0.000 1.268 125 A HN 0.592 nan 8.150 nan 0.000 0.438 126 P HA -0.151 nan 4.420 nan 0.000 0.230 126 P C 0.806 178.154 177.300 0.080 0.000 1.150 126 P CA 2.571 65.718 63.100 0.078 0.000 0.933 126 P CB -0.092 31.696 31.700 0.146 0.000 0.785 127 G N -1.579 107.283 108.800 0.104 0.000 2.862 127 G HA2 -0.119 3.842 3.960 0.001 0.000 0.686 127 G HA3 -0.119 3.842 3.960 0.001 0.000 0.686 127 G C 0.028 174.967 174.900 0.066 0.000 1.134 127 G CA -0.781 44.364 45.100 0.075 0.000 0.791 127 G HN 0.660 nan 8.290 nan 0.000 0.592 128 C N 2.217 121.550 119.300 0.055 0.000 2.634 128 C HA 0.715 5.176 4.460 0.001 0.000 0.418 128 C C 1.786 176.797 174.990 0.034 0.000 1.373 128 C CA 0.735 59.779 59.018 0.043 0.000 1.756 128 C CB 0.209 27.969 27.740 0.033 0.000 2.589 128 C HN 2.891 nan 8.230 nan 0.000 0.602 129 G N 3.069 111.888 108.800 0.032 0.000 2.175 129 G HA2 -0.081 3.880 3.960 0.001 0.000 0.182 129 G HA3 -0.081 3.880 3.960 0.001 0.000 0.182 129 G C -0.662 174.254 174.900 0.027 0.000 1.003 129 G CA 0.210 45.325 45.100 0.025 0.000 0.666 129 G HN 0.853 nan 8.290 nan 0.000 0.506 130 D N -0.168 120.254 120.400 0.036 0.000 2.326 130 D HA 0.663 5.303 4.640 0.001 0.000 0.248 130 D C 0.254 176.577 176.300 0.039 0.000 1.001 130 D CA 0.218 54.241 54.000 0.038 0.000 0.961 130 D CB 1.576 42.405 40.800 0.049 0.000 1.183 130 D HN 0.061 nan 8.370 nan 0.000 0.502 131 T N -0.397 114.178 114.554 0.035 0.000 2.867 131 T HA 0.460 4.811 4.350 0.001 0.000 0.282 131 T C -0.615 174.109 174.700 0.041 0.000 1.000 131 T CA -0.507 61.612 62.100 0.033 0.000 1.042 131 T CB 0.977 69.859 68.868 0.024 0.000 0.973 131 T HN 0.188 nan 8.240 nan 0.000 0.465 132 T N 3.410 117.990 114.554 0.043 0.000 2.756 132 T HA 0.662 5.013 4.350 0.001 0.000 0.290 132 T C 0.463 175.186 174.700 0.039 0.000 0.985 132 T CA -0.282 61.850 62.100 0.052 0.000 0.955 132 T CB 0.032 68.937 68.868 0.062 0.000 0.930 132 T HN 0.828 nan 8.240 nan 0.000 0.451 133 G N 2.157 110.980 108.800 0.037 0.000 2.642 133 G HA2 0.429 4.390 3.960 0.001 0.000 0.291 133 G HA3 0.429 4.390 3.960 0.001 0.000 0.291 133 G C 1.324 176.242 174.900 0.030 0.000 1.345 133 G CA -0.026 45.091 45.100 0.027 0.000 1.043 133 G HN 0.818 nan 8.290 nan 0.000 0.528 134 S N -0.851 114.862 115.700 0.022 0.000 2.365 134 S HA -0.058 4.412 4.470 0.001 0.000 0.225 134 S C 1.308 175.924 174.600 0.027 0.000 1.039 134 S CA 1.466 59.679 58.200 0.022 0.000 1.033 134 S CB -0.373 62.836 63.200 0.014 0.000 0.887 134 S HN 0.378 nan 8.310 nan 0.000 0.447 135 S N 0.092 115.804 115.700 0.019 0.000 2.690 135 S HA 0.735 5.206 4.470 0.001 0.000 0.291 135 S C -0.855 173.755 174.600 0.018 0.000 1.138 135 S CA -0.536 57.672 58.200 0.013 0.000 1.013 135 S CB 1.885 65.081 63.200 -0.007 0.000 1.053 135 S HN 0.443 nan 8.310 nan 0.000 0.539 136 V N 2.053 121.969 119.914 0.003 0.000 2.733 136 V HA 0.562 4.682 4.120 0.001 0.000 0.306 136 V C -0.894 175.132 176.094 -0.114 0.000 1.084 136 V CA -0.270 62.023 62.300 -0.011 0.000 0.905 136 V CB 2.152 34.026 31.823 0.086 0.000 1.010 136 V HN 0.895 nan 8.190 nan 0.000 0.424 137 T N 8.221 122.701 114.554 -0.125 0.000 2.795 137 T HA 0.704 5.055 4.350 0.001 0.000 0.282 137 T C -0.425 174.127 174.700 -0.247 0.000 0.980 137 T CA -0.121 61.873 62.100 -0.175 0.000 1.012 137 T CB 0.833 69.650 68.868 -0.086 0.000 0.936 137 T HN 0.553 nan 8.240 nan 0.000 0.457 138 L N 1.672 122.681 121.223 -0.356 0.000 2.309 138 L HA 0.961 5.302 4.340 0.001 0.000 0.261 138 L C 0.545 177.278 176.870 -0.227 0.000 1.021 138 L CA -1.023 53.605 54.840 -0.353 0.000 0.823 138 L CB 2.293 44.021 42.059 -0.552 0.000 1.366 138 L HN 0.795 nan 8.230 nan 0.000 0.423 139 G N -0.821 108.006 108.800 0.046 0.000 2.721 139 G HA2 0.623 4.584 3.960 0.001 0.000 0.296 139 G HA3 0.623 4.584 3.960 0.001 0.000 0.296 139 G C -2.161 173.017 174.900 0.462 0.000 1.383 139 G CA -0.375 44.919 45.100 0.324 0.000 0.788 139 G HN 0.584 nan 8.290 nan 0.000 0.500 140 c N -0.256 118.584 118.600 0.400 0.000 2.551 140 c HA 0.583 5.153 4.570 0.001 0.000 0.332 140 c C -0.710 173.473 174.090 0.155 0.000 1.139 140 c CA -0.611 55.830 56.329 0.187 0.000 1.328 140 c CB 0.629 43.113 42.510 -0.042 0.000 1.903 140 c HN 0.757 nan 8.230 nan 0.000 0.459 141 L N 4.795 126.100 121.223 0.138 0.000 2.257 141 L HA 0.665 5.006 4.340 0.001 0.000 0.290 141 L C -0.488 176.425 176.870 0.071 0.000 1.044 141 L CA 0.191 55.117 54.840 0.142 0.000 0.810 141 L CB 1.124 43.301 42.059 0.198 0.000 1.193 141 L HN 0.510 nan 8.230 nan 0.000 0.425 142 V N 6.238 126.197 119.914 0.076 0.000 2.259 142 V HA 0.369 4.490 4.120 0.001 0.000 0.267 142 V C 0.195 176.393 176.094 0.173 0.000 1.051 142 V CA -0.606 61.712 62.300 0.030 0.000 0.830 142 V CB 0.600 32.403 31.823 -0.035 0.000 1.080 142 V HN 0.734 nan 8.190 nan 0.000 0.467 143 K N 2.858 123.314 120.400 0.093 0.000 2.123 143 K HA 0.617 4.937 4.320 0.001 0.000 0.259 143 K C 0.915 177.593 176.600 0.130 0.000 0.960 143 K CA 0.246 56.617 56.287 0.139 0.000 0.872 143 K CB 1.466 34.066 32.500 0.168 0.000 1.079 143 K HN 0.799 nan 8.250 nan 0.000 0.440 144 G N 2.894 111.749 108.800 0.092 0.000 2.246 144 G HA2 -0.280 3.681 3.960 0.001 0.000 0.273 144 G HA3 -0.280 3.681 3.960 0.001 0.000 0.273 144 G C -0.563 174.391 174.900 0.090 0.000 1.055 144 G CA 1.068 46.202 45.100 0.056 0.000 0.851 144 G HN 0.659 nan 8.290 nan 0.000 0.500 145 Y N -2.417 117.905 120.300 0.038 0.000 2.618 145 Y HA 0.903 5.453 4.550 0.001 0.000 0.326 145 Y C -0.222 175.820 175.900 0.238 0.000 1.168 145 Y CA -2.793 55.303 58.100 -0.007 0.000 1.269 145 Y CB 1.299 39.558 38.460 -0.335 0.000 1.388 145 Y HN 0.507 nan 8.280 nan 0.000 0.528 146 F N 0.917 121.044 119.950 0.295 0.000 2.714 146 F HA 0.417 4.945 4.527 0.001 0.000 0.313 146 F C -2.900 173.182 175.800 0.471 0.000 1.104 146 F CA -1.594 56.620 58.000 0.357 0.000 1.005 146 F CB 1.639 40.717 39.000 0.129 0.000 1.268 146 F HN 0.448 nan 8.300 nan 0.000 0.449 147 P HA 0.156 nan 4.420 nan 0.000 0.333 147 P C -0.776 176.435 177.300 -0.148 0.000 1.315 147 P CA -0.029 62.534 63.100 -0.894 0.000 0.746 147 P CB 0.667 32.070 31.700 -0.495 0.000 1.575 148 E N -0.441 119.604 120.200 -0.259 0.000 2.390 148 E HA 0.266 4.617 4.350 0.001 0.000 0.261 148 E C -0.475 176.109 176.600 -0.027 0.000 1.076 148 E CA 0.425 56.702 56.400 -0.204 0.000 0.905 148 E CB 0.064 29.522 29.700 -0.403 0.000 0.984 148 E HN 0.359 nan 8.360 nan 0.000 0.427 149 S N -0.780 114.926 115.700 0.010 0.000 2.742 149 S HA -0.048 4.423 4.470 0.001 0.000 0.854 149 S C -0.655 173.962 174.600 0.027 0.000 0.769 149 S CA 0.221 58.417 58.200 -0.007 0.000 1.572 149 S CB -1.085 62.090 63.200 -0.041 0.000 1.127 149 S HN 0.510 nan 8.310 nan 0.000 0.384 150 V N 0.334 120.195 119.914 -0.088 0.000 3.049 150 V HA 1.014 5.134 4.120 0.001 0.000 0.309 150 V C -0.082 175.933 176.094 -0.133 0.000 1.148 150 V CA -0.653 61.543 62.300 -0.173 0.000 0.990 150 V CB 2.353 33.873 31.823 -0.505 0.000 1.039 150 V HN 0.734 nan 8.190 nan 0.000 0.430 151 T N 1.866 116.343 114.554 -0.127 0.000 2.861 151 T HA 0.729 5.080 4.350 0.001 0.000 0.287 151 T C -1.006 173.610 174.700 -0.140 0.000 1.003 151 T CA -0.340 61.697 62.100 -0.106 0.000 0.977 151 T CB 1.731 70.551 68.868 -0.081 0.000 0.996 151 T HN 0.806 nan 8.240 nan 0.000 0.448 152 V N 3.790 123.621 119.914 -0.140 0.000 2.540 152 V HA 0.648 4.768 4.120 0.001 0.000 0.302 152 V C -0.154 175.802 176.094 -0.229 0.000 1.035 152 V CA -0.691 61.469 62.300 -0.232 0.000 0.873 152 V CB 2.059 33.739 31.823 -0.239 0.000 0.992 152 V HN 1.014 nan 8.190 nan 0.000 0.428 153 T N 2.997 117.364 114.554 -0.312 0.000 2.861 153 T HA 0.565 4.915 4.350 0.001 0.000 0.287 153 T C -0.976 173.542 174.700 -0.303 0.000 1.003 153 T CA -0.452 61.534 62.100 -0.190 0.000 0.977 153 T CB 1.321 70.128 68.868 -0.101 0.000 0.996 153 T HN 0.550 nan 8.240 nan 0.000 0.448 154 W N 1.623 122.902 121.300 -0.036 0.000 2.497 154 W HA 0.641 5.301 4.660 0.001 0.000 0.359 154 W C 0.018 176.524 176.519 -0.022 0.000 1.131 154 W CA -0.496 56.830 57.345 -0.032 0.000 1.280 154 W CB 1.089 30.521 29.460 -0.046 0.000 1.319 154 W HN 0.553 nan 8.180 nan 0.000 0.626 155 N N 0.737 119.600 118.700 0.271 0.000 2.455 155 N HA 0.574 5.314 4.740 0.001 0.000 0.285 155 N C -1.092 174.515 175.510 0.162 0.000 1.080 155 N CA -0.606 52.537 53.050 0.156 0.000 0.932 155 N CB 2.083 40.625 38.487 0.092 0.000 1.610 155 N HN 0.416 nan 8.380 nan 0.000 0.493 156 S N -0.252 115.520 115.700 0.120 0.000 2.815 156 S HA 0.778 5.249 4.470 0.001 0.000 0.296 156 S C -0.465 174.184 174.600 0.081 0.000 1.224 156 S CA -0.864 57.405 58.200 0.114 0.000 0.938 156 S CB 0.485 63.751 63.200 0.110 0.000 1.285 156 S HN 0.502 nan 8.310 nan 0.000 0.549 157 G N 0.487 109.335 108.800 0.079 0.000 2.511 157 G HA2 0.646 4.607 3.960 0.001 0.000 0.316 157 G HA3 0.646 4.607 3.960 0.001 0.000 0.316 157 G C 0.217 175.141 174.900 0.040 0.000 1.210 157 G CA 0.161 45.295 45.100 0.056 0.000 0.969 157 G HN 2.228 nan 8.290 nan 0.000 0.492 158 S N -1.484 114.233 115.700 0.028 0.000 3.085 158 S HA -0.245 4.225 4.470 0.001 0.000 0.635 158 S C -0.071 174.534 174.600 0.007 0.000 2.922 158 S CA 0.602 58.811 58.200 0.016 0.000 3.129 158 S CB -1.251 61.958 63.200 0.015 0.000 0.332 158 S HN 1.159 nan 8.310 nan 0.000 1.789 159 L N 2.161 123.381 121.223 -0.005 0.000 2.259 159 L HA 0.402 4.742 4.340 0.001 0.000 0.288 159 L C 1.916 178.764 176.870 -0.037 0.000 1.051 159 L CA -0.071 54.759 54.840 -0.016 0.000 0.824 159 L CB 0.906 42.955 42.059 -0.017 0.000 1.206 159 L HN 0.960 nan 8.230 nan 0.000 0.429 160 S N 1.922 117.593 115.700 -0.049 0.000 2.348 160 S HA -0.246 4.225 4.470 0.001 0.000 0.221 160 S C 1.743 176.275 174.600 -0.115 0.000 1.033 160 S CA 1.100 59.241 58.200 -0.098 0.000 1.010 160 S CB -0.261 62.868 63.200 -0.119 0.000 0.891 160 S HN 0.947 nan 8.310 nan 0.000 0.442 161 S N 0.712 116.355 115.700 -0.094 0.000 2.427 161 S HA -0.302 4.169 4.470 0.001 0.000 0.239 161 S C 0.722 175.229 174.600 -0.155 0.000 1.316 161 S CA 1.515 59.657 58.200 -0.098 0.000 1.695 161 S CB -2.944 60.214 63.200 -0.071 0.000 2.284 161 S HN 1.919 nan 8.310 nan 0.000 0.684 162 S N 1.281 116.862 115.700 -0.199 0.000 2.835 162 S HA 0.728 5.198 4.470 0.001 0.000 0.286 162 S C -0.457 173.890 174.600 -0.422 0.000 1.194 162 S CA -0.285 57.736 58.200 -0.297 0.000 1.031 162 S CB 1.117 64.187 63.200 -0.218 0.000 1.216 162 S HN 0.736 nan 8.310 nan 0.000 0.502 163 V N 4.388 124.015 119.914 -0.478 0.000 2.588 163 V HA 0.480 4.600 4.120 0.001 0.000 0.304 163 V C -0.890 174.891 176.094 -0.522 0.000 1.042 163 V CA -0.645 61.398 62.300 -0.427 0.000 0.877 163 V CB 1.774 33.484 31.823 -0.189 0.000 0.996 163 V HN 0.805 nan 8.190 nan 0.000 0.425 164 H N 1.842 120.798 119.070 -0.189 0.000 2.547 164 H HA 0.497 5.053 4.556 0.001 0.000 0.342 164 H C -0.526 174.496 175.328 -0.509 0.000 1.048 164 H CA -0.429 55.376 56.048 -0.406 0.000 1.204 164 H CB 2.248 31.680 29.762 -0.550 0.000 1.493 164 H HN 0.501 nan 8.280 nan 0.000 0.511 165 T N 4.763 119.100 114.554 -0.362 0.000 2.772 165 T HA 0.322 4.673 4.350 0.001 0.000 0.288 165 T C -0.287 174.216 174.700 -0.327 0.000 0.994 165 T CA -0.500 61.462 62.100 -0.229 0.000 0.951 165 T CB -0.184 68.643 68.868 -0.069 0.000 0.933 165 T HN 0.195 nan 8.240 nan 0.000 0.447 166 F N 4.853 124.861 119.950 0.096 0.000 2.391 166 F HA 0.396 4.924 4.527 0.001 0.000 0.359 166 F C -1.825 174.011 175.800 0.060 0.000 1.122 166 F CA -2.689 55.353 58.000 0.069 0.000 1.120 166 F CB 0.454 39.496 39.000 0.070 0.000 1.142 166 F HN 0.332 nan 8.300 nan 0.000 0.483 167 P HA 0.047 nan 4.420 nan 0.000 0.266 167 P C -0.527 176.855 177.300 0.136 0.000 1.186 167 P CA -0.079 63.093 63.100 0.119 0.000 0.767 167 P CB 0.535 32.287 31.700 0.086 0.000 0.820 168 A N 2.604 125.478 122.820 0.090 0.000 2.351 168 A HA 0.468 4.788 4.320 0.001 0.000 0.257 168 A C -0.592 177.077 177.584 0.142 0.000 1.087 168 A CA 0.109 52.213 52.037 0.111 0.000 0.798 168 A CB -0.190 18.820 19.000 0.018 0.000 1.033 168 A HN 0.452 nan 8.150 nan 0.000 0.488 169 L N 0.716 122.052 121.223 0.188 0.000 2.370 169 L HA 0.478 4.818 4.340 0.001 0.000 0.266 169 L C -0.617 176.373 176.870 0.199 0.000 1.002 169 L CA -0.705 54.242 54.840 0.178 0.000 0.818 169 L CB 1.595 43.715 42.059 0.102 0.000 1.325 169 L HN 0.676 nan 8.230 nan 0.000 0.418 170 L N 3.048 124.348 121.223 0.127 0.000 2.295 170 L HA 0.355 4.696 4.340 0.001 0.000 0.288 170 L C -0.156 176.692 176.870 -0.038 0.000 1.079 170 L CA -0.061 54.751 54.840 -0.046 0.000 0.830 170 L CB 0.602 42.591 42.059 -0.117 0.000 1.200 170 L HN 0.668 nan 8.230 nan 0.000 0.438 171 Q N 3.420 123.190 119.800 -0.050 0.000 2.398 171 Q HA 0.306 4.647 4.340 0.001 0.000 0.251 171 Q C 0.002 175.971 176.000 -0.052 0.000 0.999 171 Q CA -0.092 55.694 55.803 -0.030 0.000 0.874 171 Q CB 0.934 29.669 28.738 -0.006 0.000 1.215 171 Q HN 0.639 nan 8.270 nan 0.000 0.470 172 S N 4.102 119.775 115.700 -0.046 0.000 3.818 172 S HA -0.040 4.430 4.470 0.001 0.000 0.171 172 S C 0.863 175.421 174.600 -0.071 0.000 0.475 172 S CA 0.906 59.075 58.200 -0.052 0.000 1.379 172 S CB -1.509 61.671 63.200 -0.033 0.000 1.480 172 S HN 1.193 nan 8.310 nan 0.000 0.313 173 G N 1.430 110.165 108.800 -0.108 0.000 2.992 173 G HA2 -0.173 3.788 3.960 0.001 0.000 0.229 173 G HA3 -0.173 3.788 3.960 0.001 0.000 0.229 173 G C -0.226 174.552 174.900 -0.203 0.000 1.969 173 G CA -0.250 44.765 45.100 -0.141 0.000 1.603 173 G HN 0.648 nan 8.290 nan 0.000 0.573 174 L N 0.190 121.317 121.223 -0.160 0.000 2.492 174 L HA 0.751 5.092 4.340 0.001 0.000 0.263 174 L C 0.055 176.773 176.870 -0.253 0.000 1.062 174 L CA -1.395 53.348 54.840 -0.162 0.000 0.817 174 L CB 0.770 42.787 42.059 -0.070 0.000 1.441 174 L HN 0.369 nan 8.230 nan 0.000 0.493 175 Y N -1.024 119.111 120.300 -0.274 0.000 2.352 175 Y HA 0.429 4.979 4.550 0.001 0.000 0.326 175 Y C 0.020 175.611 175.900 -0.515 0.000 1.166 175 Y CA -0.390 57.423 58.100 -0.478 0.000 1.182 175 Y CB 1.880 39.831 38.460 -0.849 0.000 1.216 175 Y HN 0.335 nan 8.280 nan 0.000 0.474 176 T N 4.737 119.284 114.554 -0.011 0.000 2.879 176 T HA 0.535 4.885 4.350 0.001 0.000 0.290 176 T C -0.707 174.103 174.700 0.183 0.000 0.993 176 T CA -0.794 61.366 62.100 0.101 0.000 0.975 176 T CB 0.725 69.647 68.868 0.090 0.000 0.981 176 T HN 0.588 nan 8.240 nan 0.000 0.439 177 M N 1.146 120.915 119.600 0.282 0.000 2.755 177 M HA 0.941 5.421 4.480 0.001 0.000 0.298 177 M C -0.418 176.015 176.300 0.222 0.000 1.251 177 M CA -0.729 54.721 55.300 0.250 0.000 0.817 177 M CB 2.118 34.882 32.600 0.273 0.000 1.760 177 M HN 0.374 nan 8.290 nan 0.000 0.473 178 S N -0.200 115.661 115.700 0.269 0.000 2.588 178 S HA 0.885 5.356 4.470 0.001 0.000 0.275 178 S C -1.643 173.247 174.600 0.484 0.000 1.130 178 S CA -0.367 58.016 58.200 0.305 0.000 0.855 178 S CB 1.778 65.094 63.200 0.194 0.000 1.116 178 S HN 1.129 nan 8.310 nan 0.000 0.472 179 S N 1.003 116.987 115.700 0.472 0.000 2.541 179 S HA 0.788 5.259 4.470 0.001 0.000 0.271 179 S C -1.329 173.631 174.600 0.600 0.000 1.133 179 S CA -0.108 58.404 58.200 0.521 0.000 0.876 179 S CB 1.421 64.870 63.200 0.414 0.000 1.105 179 S HN 1.450 nan 8.310 nan 0.000 0.470 180 S N 1.862 117.831 115.700 0.448 0.000 2.588 180 S HA 0.884 5.354 4.470 0.001 0.000 0.275 180 S C -1.376 173.035 174.600 -0.316 0.000 1.130 180 S CA -0.678 57.610 58.200 0.147 0.000 0.855 180 S CB 1.507 64.868 63.200 0.269 0.000 1.116 180 S HN 1.315 nan 8.310 nan 0.000 0.472 181 V N 1.141 120.638 119.914 -0.695 0.000 2.932 181 V HA 0.765 4.885 4.120 0.001 0.000 0.307 181 V C -1.249 174.525 176.094 -0.533 0.000 1.147 181 V CA -0.111 61.691 62.300 -0.829 0.000 0.951 181 V CB 2.359 33.254 31.823 -1.547 0.000 1.031 181 V HN 1.171 nan 8.190 nan 0.000 0.426 182 T N 5.390 119.723 114.554 -0.368 0.000 2.807 182 T HA 0.741 5.091 4.350 0.001 0.000 0.279 182 T C -0.648 173.933 174.700 -0.198 0.000 0.993 182 T CA -0.279 61.677 62.100 -0.239 0.000 0.970 182 T CB 1.394 70.177 68.868 -0.142 0.000 0.950 182 T HN 1.198 nan 8.240 nan 0.000 0.441 183 V N 1.074 120.898 119.914 -0.150 0.000 3.130 183 V HA 0.869 4.990 4.120 0.001 0.000 0.310 183 V C -2.933 173.151 176.094 -0.016 0.000 1.158 183 V CA -3.097 59.155 62.300 -0.079 0.000 1.029 183 V CB 2.192 33.975 31.823 -0.066 0.000 1.057 183 V HN 0.596 nan 8.190 nan 0.000 0.436 184 P HA 0.228 nan 4.420 nan 0.000 0.271 184 P C 0.574 177.921 177.300 0.079 0.000 1.218 184 P CA 0.160 63.280 63.100 0.033 0.000 0.780 184 P CB 1.479 33.193 31.700 0.024 0.000 0.901 185 S N 1.539 117.289 115.700 0.083 0.000 2.419 185 S HA -0.143 4.327 4.470 0.001 0.000 0.235 185 S C 1.962 176.617 174.600 0.092 0.000 1.019 185 S CA 1.831 60.102 58.200 0.118 0.000 0.982 185 S CB -0.819 62.433 63.200 0.087 0.000 0.789 185 S HN 0.730 nan 8.310 nan 0.000 0.490 186 S N 1.785 117.521 115.700 0.060 0.000 2.399 186 S HA -0.134 4.336 4.470 0.001 0.000 0.231 186 S C 1.967 176.596 174.600 0.047 0.000 1.022 186 S CA 1.480 59.702 58.200 0.038 0.000 0.983 186 S CB -1.059 62.157 63.200 0.026 0.000 0.803 186 S HN 0.706 nan 8.310 nan 0.000 0.480 187 T N -3.954 110.650 114.554 0.083 0.000 3.081 187 T HA 0.170 4.521 4.350 0.001 0.000 0.255 187 T C -0.152 174.660 174.700 0.187 0.000 1.113 187 T CA -0.325 61.838 62.100 0.105 0.000 1.082 187 T CB -0.378 68.550 68.868 0.100 0.000 0.939 187 T HN 0.616 nan 8.240 nan 0.000 0.506 188 W N 1.821 123.122 121.300 0.002 0.000 3.259 188 W HA 0.488 5.149 4.660 0.001 0.000 0.331 188 W C -2.562 173.961 176.519 0.008 0.000 1.144 188 W CA -2.133 55.217 57.345 0.008 0.000 1.227 188 W CB 2.006 31.470 29.460 0.006 0.000 1.371 188 W HN -0.267 nan 8.180 nan 0.000 0.491 189 P HA -0.078 nan 4.420 nan 0.000 0.245 189 P C 1.264 178.246 177.300 -0.530 0.000 1.212 189 P CA 1.190 63.436 63.100 -1.424 0.000 0.774 189 P CB 0.210 31.047 31.700 -1.440 0.000 0.999 190 S N -1.648 113.880 115.700 -0.287 0.000 2.571 190 S HA -0.114 4.356 4.470 0.001 0.000 0.245 190 S C 0.778 175.329 174.600 -0.081 0.000 0.976 190 S CA 0.416 58.530 58.200 -0.144 0.000 0.954 190 S CB -0.696 62.457 63.200 -0.079 0.000 0.756 190 S HN 0.314 nan 8.310 nan 0.000 0.535 191 Q N 0.425 120.185 119.800 -0.067 0.000 2.426 191 Q HA 0.316 4.656 4.340 0.001 0.000 0.278 191 Q C -1.170 174.894 176.000 0.107 0.000 1.007 191 Q CA -0.536 55.282 55.803 0.025 0.000 0.850 191 Q CB 2.086 30.860 28.738 0.061 0.000 1.427 191 Q HN 0.452 nan 8.270 nan 0.000 0.391 192 T N -1.075 113.554 114.554 0.125 0.000 2.907 192 T HA 0.524 4.874 4.350 0.001 0.000 0.298 192 T C 0.095 174.953 174.700 0.264 0.000 1.017 192 T CA -0.458 61.764 62.100 0.203 0.000 1.118 192 T CB 0.687 69.635 68.868 0.132 0.000 0.948 192 T HN 0.458 nan 8.240 nan 0.000 0.531 193 V N 0.387 120.507 119.914 0.344 0.000 2.638 193 V HA 0.923 5.044 4.120 0.001 0.000 0.306 193 V C -0.330 175.922 176.094 0.264 0.000 1.052 193 V CA -0.462 62.005 62.300 0.278 0.000 0.885 193 V CB 1.467 33.409 31.823 0.198 0.000 0.999 193 V HN 1.376 nan 8.190 nan 0.000 0.424 194 T N 1.099 115.793 114.554 0.233 0.000 2.903 194 T HA 0.725 5.076 4.350 0.001 0.000 0.299 194 T C -0.174 174.515 174.700 -0.018 0.000 1.093 194 T CA -0.296 61.878 62.100 0.123 0.000 1.002 194 T CB 1.254 70.155 68.868 0.054 0.000 1.127 194 T HN 1.923 nan 8.240 nan 0.000 0.488 195 c N 0.686 119.101 118.600 -0.309 0.000 2.382 195 c HA 0.900 5.470 4.570 0.001 0.000 0.327 195 c C 0.323 174.160 174.090 -0.422 0.000 1.250 195 c CA -0.776 55.088 56.329 -0.774 0.000 1.707 195 c CB 0.491 42.165 42.510 -1.394 0.000 2.272 195 c HN 1.002 nan 8.230 nan 0.000 0.506 196 S N 2.182 117.655 115.700 -0.379 0.000 2.498 196 S HA 0.698 5.169 4.470 0.001 0.000 0.317 196 S C -0.762 173.690 174.600 -0.246 0.000 1.090 196 S CA -0.346 57.715 58.200 -0.233 0.000 1.089 196 S CB 0.642 63.750 63.200 -0.153 0.000 0.997 196 S HN 0.855 nan 8.310 nan 0.000 0.470 197 V N 4.290 124.080 119.914 -0.206 0.000 2.384 197 V HA 0.797 4.918 4.120 0.001 0.000 0.287 197 V C 0.245 176.254 176.094 -0.141 0.000 1.020 197 V CA -0.704 61.478 62.300 -0.196 0.000 0.850 197 V CB 1.113 32.805 31.823 -0.217 0.000 0.987 197 V HN 1.013 nan 8.190 nan 0.000 0.436 198 A N 3.332 126.078 122.820 -0.123 0.000 2.303 198 A HA 0.662 4.983 4.320 0.001 0.000 0.320 198 A C -0.487 177.071 177.584 -0.043 0.000 1.192 198 A CA -0.460 51.531 52.037 -0.077 0.000 0.821 198 A CB 0.561 19.517 19.000 -0.073 0.000 1.188 198 A HN 0.988 nan 8.150 nan 0.000 0.492 199 H N 4.610 123.595 119.070 -0.142 0.000 2.675 199 H HA 0.259 4.816 4.556 0.001 0.000 0.258 199 H C -2.255 173.026 175.328 -0.078 0.000 1.271 199 H CA -1.844 54.117 56.048 -0.145 0.000 1.462 199 H CB 1.361 31.021 29.762 -0.170 0.000 1.467 199 H HN 0.390 nan 8.280 nan 0.000 0.501 200 P HA -0.239 nan 4.420 nan 0.000 0.219 200 P C 1.331 178.481 177.300 -0.249 0.000 1.161 200 P CA 2.377 65.358 63.100 -0.199 0.000 0.909 200 P CB 0.150 31.762 31.700 -0.147 0.000 0.793 201 A N -1.551 121.031 122.820 -0.395 0.000 2.225 201 A HA -0.097 4.223 4.320 0.001 0.000 0.215 201 A C 2.255 179.718 177.584 -0.202 0.000 1.164 201 A CA 1.867 53.743 52.037 -0.268 0.000 0.710 201 A CB -1.096 17.756 19.000 -0.246 0.000 0.780 201 A HN 0.233 nan 8.150 nan 0.000 0.473 202 S N -2.120 113.421 115.700 -0.265 0.000 2.526 202 S HA 0.205 4.676 4.470 0.001 0.000 0.220 202 S C 1.003 175.590 174.600 -0.022 0.000 1.017 202 S CA 0.985 59.158 58.200 -0.045 0.000 0.930 202 S CB -0.116 63.193 63.200 0.181 0.000 0.856 202 S HN 0.682 nan 8.310 nan 0.000 0.497 203 S N 0.920 116.583 115.700 -0.063 0.000 2.723 203 S HA -0.194 4.276 4.470 0.001 0.000 0.261 203 S C 0.577 175.167 174.600 -0.016 0.000 1.294 203 S CA 1.671 59.849 58.200 -0.036 0.000 1.467 203 S CB -2.466 60.722 63.200 -0.021 0.000 1.849 203 S HN 0.995 nan 8.310 nan 0.000 0.672 204 T N -0.400 114.159 114.554 0.007 0.000 2.899 204 T HA 0.519 4.870 4.350 0.001 0.000 0.295 204 T C -0.042 174.658 174.700 -0.000 0.000 1.033 204 T CA 0.434 62.543 62.100 0.016 0.000 1.084 204 T CB 1.772 70.666 68.868 0.045 0.000 0.979 204 T HN 0.447 nan 8.240 nan 0.000 0.532 205 T N 1.649 116.193 114.554 -0.017 0.000 3.509 205 T HA 0.438 4.789 4.350 0.001 0.000 0.330 205 T C -0.612 174.058 174.700 -0.049 0.000 0.851 205 T CA -0.700 61.377 62.100 -0.039 0.000 1.057 205 T CB -0.264 68.580 68.868 -0.040 0.000 1.023 205 T HN 0.905 nan 8.240 nan 0.000 0.470 206 V N 1.819 121.692 119.914 -0.067 0.000 2.743 206 V HA 0.858 4.978 4.120 0.001 0.000 0.301 206 V C -0.377 175.663 176.094 -0.091 0.000 1.057 206 V CA -0.634 61.623 62.300 -0.072 0.000 1.006 206 V CB 1.548 33.322 31.823 -0.081 0.000 1.024 206 V HN 0.726 nan 8.190 nan 0.000 0.473 207 D N 1.431 121.787 120.400 -0.073 0.000 2.780 207 D HA 0.592 5.233 4.640 0.001 0.000 0.242 207 D C -0.700 175.566 176.300 -0.057 0.000 1.135 207 D CA -0.469 53.482 54.000 -0.081 0.000 0.859 207 D CB 2.076 42.842 40.800 -0.056 0.000 1.530 207 D HN 0.492 nan 8.370 nan 0.000 0.493 208 K N 1.233 121.593 120.400 -0.066 0.000 2.427 208 K HA 0.340 4.661 4.320 0.001 0.000 0.252 208 K C -0.551 176.063 176.600 0.023 0.000 0.931 208 K CA -0.726 55.553 56.287 -0.015 0.000 0.793 208 K CB 3.093 35.584 32.500 -0.015 0.000 1.211 208 K HN 0.270 nan 8.250 nan 0.000 0.426 209 K N 3.597 124.039 120.400 0.071 0.000 2.172 209 K HA 0.251 4.571 4.320 0.001 0.000 0.276 209 K C -0.412 176.296 176.600 0.179 0.000 1.013 209 K CA -0.628 55.736 56.287 0.128 0.000 0.913 209 K CB 0.744 33.319 32.500 0.125 0.000 1.055 209 K HN 0.377 nan 8.250 nan 0.000 0.461 210 L N 5.165 126.539 121.223 0.252 0.000 2.363 210 L HA 0.142 4.483 4.340 0.001 0.000 0.286 210 L C 0.081 177.240 176.870 0.481 0.000 1.106 210 L CA 0.366 55.380 54.840 0.289 0.000 0.859 210 L CB 0.511 42.646 42.059 0.126 0.000 1.223 210 L HN 0.617 nan 8.230 nan 0.000 0.446 211 E N 5.945 126.352 120.200 0.344 0.000 2.194 211 E HA 0.323 4.674 4.350 0.001 0.000 0.284 211 E C -1.902 174.906 176.600 0.346 0.000 1.035 211 E CA -1.642 54.933 56.400 0.293 0.000 0.836 211 E CB 0.984 30.784 29.700 0.167 0.000 1.070 211 E HN 0.386 nan 8.360 nan 0.000 0.401 212 P HA 0.036 nan 4.420 nan 0.000 0.273 212 P C -0.298 177.073 177.300 0.119 0.000 1.250 212 P CA -0.193 63.018 63.100 0.186 0.000 0.793 212 P CB 0.827 32.377 31.700 -0.250 0.000 1.011 213 S N 0.000 115.765 115.700 0.108 0.000 2.498 213 S HA 0.000 4.470 4.470 0.001 0.000 0.327 213 S CA 0.000 58.242 58.200 0.070 0.000 1.107 213 S CB 0.000 63.250 63.200 0.083 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517