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 3eek_1_B DATA FIRST_RESID 3 DATA SEQUENCE KVPVVGIVAA LLPEMGIGFQ GNLPWRLAKE MKYFREVTTL TNDNSKQNVV DATA SEQUENCE IMGRKTWESI PQKFRPLPKR INVVVSRSFD GELRKVEDGI YHSNSLRNCL DATA SEQUENCE TALQSSLANE NKIERIYIIG GGEIYRQSMD LADHWLITKI MPLPETTIPQ DATA SEQUENCE MDTFLQKQEL EQRFYDNSDK LVDFLPSSIQ LEGRLTSQEW NGELVKGLPV DATA SEQUENCE QEKGYQFYFT LYTKKLEHHH HHHHH 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.593 176.600 -0.012 0.000 0.988 3 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 3 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 4 V N 3.037 122.935 119.914 -0.025 0.000 2.546 4 V HA 0.299 4.420 4.120 0.001 0.000 0.284 4 V C -2.022 174.051 176.094 -0.036 0.000 1.050 4 V CA -1.621 60.654 62.300 -0.041 0.000 0.981 4 V CB 1.089 32.877 31.823 -0.059 0.000 0.990 4 V HN 0.547 nan 8.190 nan 0.000 0.474 5 P HA 0.164 nan 4.420 nan 0.000 0.271 5 P C -0.765 176.498 177.300 -0.062 0.000 1.216 5 P CA -0.079 63.028 63.100 0.011 0.000 0.776 5 P CB 0.496 32.249 31.700 0.089 0.000 0.881 6 V N 4.394 124.285 119.914 -0.038 0.000 2.370 6 V HA 0.276 4.397 4.120 0.001 0.000 0.279 6 V C 0.131 176.165 176.094 -0.099 0.000 1.029 6 V CA -0.385 61.859 62.300 -0.094 0.000 0.870 6 V CB 1.503 33.284 31.823 -0.071 0.000 0.984 6 V HN 0.231 nan 8.190 nan 0.000 0.451 7 V N 4.011 123.820 119.914 -0.173 0.000 2.443 7 V HA 0.619 4.740 4.120 0.001 0.000 0.293 7 V C 0.694 176.716 176.094 -0.120 0.000 1.021 7 V CA -0.540 61.698 62.300 -0.103 0.000 0.848 7 V CB 1.748 33.587 31.823 0.027 0.000 0.998 7 V HN 0.915 nan 8.190 nan 0.000 0.424 8 G N 4.069 112.574 108.800 -0.492 0.000 2.403 8 G HA2 0.588 4.549 3.960 0.001 0.000 0.259 8 G HA3 0.588 4.549 3.960 0.001 0.000 0.259 8 G C -0.792 174.173 174.900 0.109 0.000 1.244 8 G CA -0.164 44.611 45.100 -0.542 0.000 0.849 8 G HN 0.727 nan 8.290 nan 0.000 0.532 9 I N 2.256 123.055 120.570 0.383 0.000 2.533 9 I HA 0.705 4.875 4.170 0.001 0.000 0.290 9 I C -1.168 175.207 176.117 0.429 0.000 1.056 9 I CA -0.906 60.656 61.300 0.437 0.000 1.057 9 I CB 2.040 40.295 38.000 0.426 0.000 1.240 9 I HN 0.444 nan 8.210 nan 0.000 0.423 10 V N 6.422 126.514 119.914 0.297 0.000 3.077 10 V HA 0.823 4.944 4.120 0.001 0.000 0.299 10 V C -1.361 174.807 176.094 0.124 0.000 1.276 10 V CA -0.181 62.201 62.300 0.138 0.000 0.993 10 V CB 2.152 33.817 31.823 -0.263 0.000 1.076 10 V HN 0.875 nan 8.190 nan 0.000 0.434 11 A N 4.614 127.510 122.820 0.127 0.000 2.287 11 A HA 1.003 5.324 4.320 0.001 0.000 0.317 11 A C -0.159 177.535 177.584 0.183 0.000 1.220 11 A CA 0.111 52.221 52.037 0.122 0.000 0.835 11 A CB 1.181 20.300 19.000 0.200 0.000 1.180 11 A HN 2.112 nan 8.150 nan 0.000 0.500 12 A N 2.268 125.090 122.820 0.003 0.000 2.393 12 A HA 0.673 4.994 4.320 0.001 0.000 0.306 12 A C -1.064 176.451 177.584 -0.116 0.000 1.050 12 A CA -0.488 51.564 52.037 0.025 0.000 0.724 12 A CB 1.077 20.038 19.000 -0.064 0.000 1.248 12 A HN 1.226 nan 8.150 nan 0.000 0.424 13 L N 3.121 124.333 121.223 -0.019 0.000 2.281 13 L HA 0.462 4.803 4.340 0.001 0.000 0.285 13 L C -0.286 176.578 176.870 -0.009 0.000 1.074 13 L CA -0.125 54.648 54.840 -0.113 0.000 0.817 13 L CB 0.402 42.485 42.059 0.040 0.000 1.168 13 L HN 0.659 nan 8.230 nan 0.000 0.434 14 L N 6.881 128.059 121.223 -0.076 0.000 2.464 14 L HA 0.267 4.608 4.340 0.001 0.000 0.264 14 L C -1.184 175.844 176.870 0.263 0.000 1.199 14 L CA -1.324 53.552 54.840 0.061 0.000 0.818 14 L CB 0.103 42.151 42.059 -0.018 0.000 1.102 14 L HN 0.556 nan 8.230 nan 0.000 0.473 15 P HA -0.010 nan 4.420 nan 0.000 0.239 15 P C 0.630 178.013 177.300 0.138 0.000 1.188 15 P CA 0.597 63.839 63.100 0.236 0.000 0.794 15 P CB 0.345 32.162 31.700 0.195 0.000 0.937 16 E N -0.087 120.211 120.200 0.164 0.000 2.427 16 E HA 0.078 4.429 4.350 0.001 0.000 0.196 16 E C 0.939 177.683 176.600 0.240 0.000 1.028 16 E CA -0.026 56.472 56.400 0.164 0.000 0.864 16 E CB -0.538 29.282 29.700 0.199 0.000 0.813 16 E HN 0.269 nan 8.360 nan 0.000 0.514 17 M N 0.024 119.728 119.600 0.174 0.000 2.297 17 M HA -0.150 4.331 4.480 0.001 0.000 0.200 17 M C 0.465 176.872 176.300 0.179 0.000 0.414 17 M CA 0.683 56.047 55.300 0.108 0.000 0.449 17 M CB -1.873 30.724 32.600 -0.005 0.000 1.436 17 M HN 0.071 nan 8.290 nan 0.000 0.912 18 G N 0.949 109.866 108.800 0.195 0.000 2.442 18 G HA2 0.500 4.460 3.960 0.001 0.000 0.249 18 G HA3 0.500 4.460 3.960 0.001 0.000 0.249 18 G C 0.726 175.604 174.900 -0.036 0.000 1.263 18 G CA -0.094 44.920 45.100 -0.143 0.000 0.846 18 G HN 0.806 nan 8.290 nan 0.000 0.555 19 I N -0.467 119.979 120.570 -0.207 0.000 4.592 19 I HA 0.557 4.727 4.170 0.001 0.000 0.329 19 I C 0.663 176.586 176.117 -0.323 0.000 1.309 19 I CA -0.157 61.072 61.300 -0.118 0.000 1.243 19 I CB 0.921 38.917 38.000 -0.007 0.000 1.241 19 I HN 0.608 nan 8.210 nan 0.000 0.434 20 G N 0.862 109.458 108.800 -0.340 0.000 2.698 20 G HA2 0.578 4.539 3.960 0.001 0.000 0.293 20 G HA3 0.578 4.539 3.960 0.001 0.000 0.293 20 G C -2.321 172.496 174.900 -0.137 0.000 1.437 20 G CA -0.464 44.468 45.100 -0.280 0.000 0.852 20 G HN 0.038 nan 8.290 nan 0.000 0.499 21 F N 0.411 120.198 119.950 -0.271 0.000 2.604 21 F HA 0.453 4.981 4.527 0.002 0.000 0.316 21 F C 0.480 176.195 175.800 -0.141 0.000 1.136 21 F CA -0.531 57.360 58.000 -0.182 0.000 0.989 21 F CB 1.993 40.899 39.000 -0.157 0.000 1.258 21 F HN 0.700 nan 8.300 nan 0.000 0.451 22 Q N 4.394 123.753 119.800 -0.735 0.000 2.416 22 Q HA -0.208 4.133 4.340 0.001 0.000 0.319 22 Q C 1.101 176.927 176.000 -0.291 0.000 1.318 22 Q CA 1.269 56.732 55.803 -0.567 0.000 0.915 22 Q CB -1.591 26.698 28.738 -0.748 0.000 1.184 22 Q HN 1.563 nan 8.270 nan 0.000 0.444 23 G N -1.138 107.534 108.800 -0.214 0.000 2.179 23 G HA2 -0.282 3.679 3.960 0.001 0.000 0.260 23 G HA3 -0.282 3.679 3.960 0.001 0.000 0.260 23 G C -0.036 174.772 174.900 -0.152 0.000 0.977 23 G CA 0.263 45.270 45.100 -0.155 0.000 0.641 23 G HN 0.431 nan 8.290 nan 0.000 0.533 24 N N -0.529 118.068 118.700 -0.172 0.000 2.381 24 N HA 0.603 5.344 4.740 0.001 0.000 0.294 24 N C 0.246 175.598 175.510 -0.264 0.000 1.216 24 N CA -0.757 52.181 53.050 -0.188 0.000 0.803 24 N CB 1.199 39.595 38.487 -0.153 0.000 1.372 24 N HN 0.140 nan 8.380 nan 0.000 0.500 25 L N 1.573 122.584 121.223 -0.353 0.000 2.453 25 L HA 0.199 4.540 4.340 0.001 0.000 0.272 25 L C -1.243 175.230 176.870 -0.662 0.000 1.182 25 L CA -1.086 53.377 54.840 -0.628 0.000 0.858 25 L CB 0.183 41.862 42.059 -0.633 0.000 1.120 25 L HN 0.346 nan 8.230 nan 0.000 0.474 26 P HA 0.018 nan 4.420 nan 0.000 0.249 26 P C -1.130 176.016 177.300 -0.257 0.000 1.229 26 P CA 0.339 63.123 63.100 -0.528 0.000 0.788 26 P CB 0.100 31.521 31.700 -0.465 0.000 1.072 27 W N -1.372 119.853 121.300 -0.126 0.000 3.047 27 W HA 0.631 5.292 4.660 0.002 0.000 0.341 27 W C -0.855 175.595 176.519 -0.114 0.000 1.225 27 W CA -1.385 55.884 57.345 -0.127 0.000 1.150 27 W CB 0.884 30.131 29.460 -0.355 0.000 1.470 27 W HN -0.438 nan 8.180 nan 0.000 0.578 28 R N 2.103 122.725 120.500 0.202 0.000 2.412 28 R HA 0.601 4.942 4.340 0.001 0.000 0.304 28 R C -1.900 174.483 176.300 0.139 0.000 1.066 28 R CA -0.472 55.693 56.100 0.108 0.000 0.923 28 R CB 0.447 30.771 30.300 0.041 0.000 1.156 28 R HN 0.770 nan 8.270 nan 0.000 0.513 29 L N 4.677 125.975 121.223 0.125 0.000 2.377 29 L HA 0.471 4.811 4.340 0.001 0.000 0.270 29 L C 1.082 177.992 176.870 0.067 0.000 0.991 29 L CA -0.607 54.272 54.840 0.066 0.000 0.851 29 L CB 1.903 43.885 42.059 -0.129 0.000 1.218 29 L HN 0.788 nan 8.230 nan 0.000 0.420 30 A N 3.090 125.963 122.820 0.088 0.000 1.908 30 A HA -0.169 4.152 4.320 0.001 0.000 0.218 30 A C 2.143 179.812 177.584 0.140 0.000 1.181 30 A CA 1.593 53.685 52.037 0.091 0.000 0.627 30 A CB -0.181 18.866 19.000 0.079 0.000 0.818 30 A HN 0.757 nan 8.150 nan 0.000 0.445 31 K N -0.895 119.626 120.400 0.202 0.000 2.097 31 K HA -0.120 4.201 4.320 0.001 0.000 0.205 31 K C 2.094 178.930 176.600 0.393 0.000 1.050 31 K CA 1.106 57.572 56.287 0.298 0.000 0.938 31 K CB -0.085 32.627 32.500 0.354 0.000 0.718 31 K HN 0.451 nan 8.250 nan 0.000 0.442 32 E N 1.182 121.538 120.200 0.260 0.000 2.028 32 E HA -0.173 4.178 4.350 0.001 0.000 0.191 32 E C 1.936 178.694 176.600 0.264 0.000 0.988 32 E CA 1.099 57.608 56.400 0.182 0.000 0.799 32 E CB -0.026 29.471 29.700 -0.339 0.000 0.755 32 E HN 0.083 nan 8.360 nan 0.000 0.447 33 M N 1.455 121.156 119.600 0.169 0.000 2.149 33 M HA -0.179 4.302 4.480 0.001 0.000 0.261 33 M C 2.067 178.505 176.300 0.230 0.000 1.064 33 M CA 1.721 57.130 55.300 0.182 0.000 1.102 33 M CB -0.254 32.393 32.600 0.079 0.000 1.369 33 M HN -0.058 nan 8.290 nan 0.000 0.408 34 K N -1.493 119.025 120.400 0.197 0.000 2.025 34 K HA -0.230 4.091 4.320 0.001 0.000 0.207 34 K C 2.158 178.834 176.600 0.128 0.000 1.049 34 K CA 1.734 58.110 56.287 0.148 0.000 0.933 34 K CB -0.615 31.973 32.500 0.147 0.000 0.714 34 K HN 0.470 nan 8.250 nan 0.000 0.438 35 Y N 0.554 120.868 120.300 0.024 0.000 2.114 35 Y HA -0.333 4.217 4.550 0.001 0.000 0.282 35 Y C 1.979 177.829 175.900 -0.084 0.000 1.165 35 Y CA 2.266 60.279 58.100 -0.145 0.000 1.148 35 Y CB -0.476 37.733 38.460 -0.418 0.000 0.972 35 Y HN 0.213 nan 8.280 nan 0.000 0.504 36 F N 0.685 120.643 119.950 0.013 0.000 2.075 36 F HA -0.216 4.311 4.527 0.001 0.000 0.297 36 F C 2.686 178.375 175.800 -0.185 0.000 1.113 36 F CA 2.164 60.106 58.000 -0.096 0.000 1.218 36 F CB -0.626 38.395 39.000 0.035 0.000 0.984 36 F HN -0.063 nan 8.300 nan 0.000 0.472 37 R N 0.512 120.902 120.500 -0.184 0.000 2.115 37 R HA -0.249 4.092 4.340 0.001 0.000 0.239 37 R C 2.264 178.375 176.300 -0.315 0.000 1.133 37 R CA 2.542 58.488 56.100 -0.256 0.000 0.935 37 R CB -0.532 29.753 30.300 -0.024 0.000 0.853 37 R HN 0.469 nan 8.270 nan 0.000 0.433 38 E N -0.646 119.404 120.200 -0.250 0.000 2.051 38 E HA -0.173 4.178 4.350 0.001 0.000 0.192 38 E C 2.052 178.439 176.600 -0.356 0.000 0.991 38 E CA 1.567 57.819 56.400 -0.248 0.000 0.799 38 E CB 0.005 29.596 29.700 -0.182 0.000 0.748 38 E HN 0.189 nan 8.360 nan 0.000 0.449 39 V N 1.451 121.044 119.914 -0.535 0.000 2.295 39 V HA -0.266 3.855 4.120 0.001 0.000 0.246 39 V C 2.766 178.483 176.094 -0.630 0.000 1.049 39 V CA 2.263 64.210 62.300 -0.589 0.000 1.024 39 V CB -0.952 30.394 31.823 -0.795 0.000 0.648 39 V HN 0.519 nan 8.190 nan 0.000 0.447 40 T N -3.000 111.048 114.554 -0.843 0.000 2.867 40 T HA -0.169 4.182 4.350 0.001 0.000 0.268 40 T C 1.713 176.203 174.700 -0.350 0.000 1.057 40 T CA 1.946 63.560 62.100 -0.810 0.000 1.136 40 T CB -0.504 67.792 68.868 -0.953 0.000 0.874 40 T HN 0.474 nan 8.240 nan 0.000 0.466 41 T N 1.954 116.323 114.554 -0.308 0.000 2.814 41 T HA 0.299 4.650 4.350 0.001 0.000 0.254 41 T C 0.817 175.449 174.700 -0.114 0.000 1.037 41 T CA 0.207 62.209 62.100 -0.165 0.000 1.143 41 T CB -0.411 68.374 68.868 -0.139 0.000 0.866 41 T HN 0.293 nan 8.240 nan 0.000 0.431 42 L N 2.690 123.831 121.223 -0.136 0.000 2.485 42 L HA 0.255 4.596 4.340 0.001 0.000 0.275 42 L C 0.763 177.589 176.870 -0.073 0.000 1.207 42 L CA -0.226 54.555 54.840 -0.098 0.000 0.855 42 L CB 0.206 42.200 42.059 -0.109 0.000 1.114 42 L HN 0.346 nan 8.230 nan 0.000 0.485 43 T N -2.168 112.351 114.554 -0.058 0.000 2.916 43 T HA 0.326 4.677 4.350 0.001 0.000 0.292 43 T C 0.607 175.272 174.700 -0.058 0.000 1.055 43 T CA -0.963 61.106 62.100 -0.053 0.000 1.009 43 T CB 1.624 70.469 68.868 -0.039 0.000 1.118 43 T HN 0.381 nan 8.240 nan 0.000 0.497 44 N N 0.674 119.334 118.700 -0.066 0.000 2.216 44 N HA -0.017 4.723 4.740 0.001 0.000 0.183 44 N C 0.087 175.570 175.510 -0.044 0.000 1.017 44 N CA 1.001 54.016 53.050 -0.059 0.000 0.861 44 N CB -0.188 38.256 38.487 -0.071 0.000 0.986 44 N HN 0.768 nan 8.380 nan 0.000 0.428 45 D N 0.683 121.058 120.400 -0.042 0.000 2.329 45 D HA 0.061 4.701 4.640 0.001 0.000 0.232 45 D C 0.606 176.888 176.300 -0.029 0.000 1.088 45 D CA -0.412 53.569 54.000 -0.032 0.000 0.835 45 D CB 0.339 41.120 40.800 -0.032 0.000 1.078 45 D HN 0.148 nan 8.370 nan 0.000 0.495 46 N N 2.274 120.959 118.700 -0.025 0.000 2.515 46 N HA -0.165 4.576 4.740 0.001 0.000 0.185 46 N C 1.173 176.673 175.510 -0.017 0.000 1.109 46 N CA 0.410 53.447 53.050 -0.021 0.000 0.903 46 N CB -0.052 38.423 38.487 -0.019 0.000 0.969 46 N HN 0.297 nan 8.380 nan 0.000 0.450 47 S N -0.088 115.603 115.700 -0.016 0.000 2.440 47 S HA -0.132 4.339 4.470 0.001 0.000 0.240 47 S C 0.717 175.308 174.600 -0.015 0.000 1.014 47 S CA 0.461 58.652 58.200 -0.014 0.000 0.980 47 S CB -0.252 62.940 63.200 -0.013 0.000 0.775 47 S HN 0.331 nan 8.310 nan 0.000 0.499 48 K N 0.650 121.038 120.400 -0.019 0.000 2.139 48 K HA 0.494 4.815 4.320 0.001 0.000 0.243 48 K C -0.281 176.309 176.600 -0.016 0.000 0.983 48 K CA -0.644 55.631 56.287 -0.020 0.000 0.890 48 K CB 0.929 33.412 32.500 -0.028 0.000 1.090 48 K HN 0.316 nan 8.250 nan 0.000 0.445 49 Q N 0.634 120.427 119.800 -0.012 0.000 2.445 49 Q HA 0.329 4.670 4.340 0.001 0.000 0.281 49 Q C -0.739 175.261 176.000 0.000 0.000 1.101 49 Q CA -1.106 54.695 55.803 -0.003 0.000 0.833 49 Q CB 1.792 30.534 28.738 0.007 0.000 1.416 49 Q HN 0.456 nan 8.270 nan 0.000 0.451 50 N N -0.052 118.662 118.700 0.024 0.000 2.495 50 N HA 0.357 5.098 4.740 0.001 0.000 0.280 50 N C -0.843 174.701 175.510 0.058 0.000 1.168 50 N CA -0.263 52.822 53.050 0.058 0.000 0.978 50 N CB 1.335 39.932 38.487 0.184 0.000 1.191 50 N HN 0.184 nan 8.380 nan 0.000 0.497 51 V N 0.888 120.833 119.914 0.051 0.000 2.539 51 V HA 0.360 4.480 4.120 0.001 0.000 0.292 51 V C 0.206 176.380 176.094 0.134 0.000 1.045 51 V CA -0.810 61.524 62.300 0.056 0.000 0.945 51 V CB 1.585 33.406 31.823 -0.004 0.000 0.993 51 V HN 0.477 nan 8.190 nan 0.000 0.464 52 V N 3.333 123.331 119.914 0.141 0.000 2.409 52 V HA 0.680 4.801 4.120 0.001 0.000 0.291 52 V C -0.569 175.621 176.094 0.161 0.000 1.020 52 V CA -0.532 61.879 62.300 0.186 0.000 0.848 52 V CB 1.286 33.229 31.823 0.199 0.000 0.990 52 V HN 0.652 nan 8.190 nan 0.000 0.430 53 I N 6.800 127.458 120.570 0.147 0.000 2.404 53 I HA 0.682 4.853 4.170 0.001 0.000 0.293 53 I C 0.051 176.234 176.117 0.110 0.000 0.992 53 I CA -0.582 60.785 61.300 0.111 0.000 1.149 53 I CB 1.875 39.914 38.000 0.065 0.000 1.315 53 I HN 0.857 nan 8.210 nan 0.000 0.446 54 M N 3.945 123.609 119.600 0.106 0.000 2.484 54 M HA 0.699 5.179 4.480 0.001 0.000 0.289 54 M C -0.410 175.923 176.300 0.054 0.000 1.206 54 M CA -0.647 54.701 55.300 0.079 0.000 0.892 54 M CB 1.960 34.659 32.600 0.164 0.000 1.712 54 M HN 0.522 nan 8.290 nan 0.000 0.462 55 G N 1.389 110.186 108.800 -0.004 0.000 2.636 55 G HA2 0.164 4.124 3.960 0.001 0.000 0.246 55 G HA3 0.164 4.124 3.960 0.001 0.000 0.246 55 G C 0.479 175.404 174.900 0.042 0.000 1.216 55 G CA -0.467 44.625 45.100 -0.013 0.000 0.854 55 G HN 0.949 nan 8.290 nan 0.000 0.572 56 R N 0.527 121.020 120.500 -0.012 0.000 2.091 56 R HA -0.090 4.250 4.340 0.001 0.000 0.238 56 R C 2.253 178.620 176.300 0.112 0.000 1.136 56 R CA 1.697 57.814 56.100 0.028 0.000 0.959 56 R CB -0.364 29.851 30.300 -0.142 0.000 0.856 56 R HN 0.650 nan 8.270 nan 0.000 0.437 57 K N -0.773 119.647 120.400 0.033 0.000 2.147 57 K HA -0.061 4.259 4.320 0.001 0.000 0.205 57 K C 2.081 178.702 176.600 0.035 0.000 1.049 57 K CA 1.815 58.116 56.287 0.024 0.000 0.936 57 K CB -0.092 32.394 32.500 -0.023 0.000 0.722 57 K HN 0.167 nan 8.250 nan 0.000 0.446 58 T N 0.765 115.345 114.554 0.045 0.000 2.777 58 T HA -0.167 4.183 4.350 0.001 0.000 0.266 58 T C 1.193 175.951 174.700 0.098 0.000 1.040 58 T CA 0.867 62.985 62.100 0.031 0.000 1.141 58 T CB -0.230 68.640 68.868 0.003 0.000 0.868 58 T HN 0.460 nan 8.240 nan 0.000 0.444 59 W N 2.337 123.639 121.300 0.003 0.000 2.317 59 W HA -0.192 4.469 4.660 0.002 0.000 0.318 59 W C 1.718 178.258 176.519 0.034 0.000 1.227 59 W CA 1.521 58.891 57.345 0.043 0.000 1.269 59 W CB -0.274 29.233 29.460 0.077 0.000 1.155 59 W HN 0.388 nan 8.180 nan 0.000 0.484 60 E N -0.012 120.246 120.200 0.097 0.000 2.267 60 E HA -0.204 4.147 4.350 0.001 0.000 0.197 60 E C 2.229 178.760 176.600 -0.115 0.000 0.998 60 E CA 1.709 58.091 56.400 -0.030 0.000 0.830 60 E CB -0.233 29.519 29.700 0.087 0.000 0.751 60 E HN 0.256 nan 8.360 nan 0.000 0.491 61 S N 0.077 115.715 115.700 -0.103 0.000 2.524 61 S HA 0.068 4.539 4.470 0.001 0.000 0.216 61 S C 0.840 175.351 174.600 -0.148 0.000 0.987 61 S CA -0.343 57.787 58.200 -0.117 0.000 0.909 61 S CB -0.094 63.044 63.200 -0.104 0.000 0.781 61 S HN 0.023 nan 8.310 nan 0.000 0.521 62 I N 3.262 123.713 120.570 -0.198 0.000 2.556 62 I HA 0.231 4.402 4.170 0.001 0.000 0.284 62 I C -2.294 173.716 176.117 -0.177 0.000 1.114 62 I CA -2.273 58.911 61.300 -0.192 0.000 1.418 62 I CB 0.411 38.276 38.000 -0.226 0.000 1.394 62 I HN 0.044 nan 8.210 nan 0.000 0.552 63 P HA -0.040 nan 4.420 nan 0.000 0.262 63 P C 0.086 177.393 177.300 0.011 0.000 1.182 63 P CA 0.167 63.281 63.100 0.023 0.000 0.761 63 P CB 0.410 32.225 31.700 0.192 0.000 0.795 64 Q N 2.390 122.162 119.800 -0.048 0.000 2.217 64 Q HA -0.242 4.099 4.340 0.001 0.000 0.209 64 Q C 1.357 177.315 176.000 -0.070 0.000 0.988 64 Q CA 1.618 57.372 55.803 -0.083 0.000 0.878 64 Q CB -0.332 28.368 28.738 -0.063 0.000 0.909 64 Q HN 0.514 nan 8.270 nan 0.000 0.424 65 K N -0.461 119.902 120.400 -0.063 0.000 2.439 65 K HA -0.052 4.269 4.320 0.001 0.000 0.197 65 K C 0.749 177.121 176.600 -0.381 0.000 1.041 65 K CA 0.641 56.782 56.287 -0.242 0.000 0.970 65 K CB 0.234 32.510 32.500 -0.373 0.000 0.773 65 K HN 0.142 nan 8.250 nan 0.000 0.479 66 F N 0.751 120.660 119.950 -0.069 0.000 2.678 66 F HA 0.142 4.670 4.527 0.001 0.000 0.305 66 F C 0.485 176.247 175.800 -0.062 0.000 1.090 66 F CA -0.567 57.404 58.000 -0.049 0.000 1.272 66 F CB 0.551 39.527 39.000 -0.039 0.000 1.060 66 F HN -0.149 nan 8.300 nan 0.000 0.576 67 R N 0.667 121.167 120.500 0.001 0.000 2.750 67 R HA 0.571 4.912 4.340 0.001 0.000 0.281 67 R C -3.058 173.270 176.300 0.047 0.000 0.972 67 R CA -1.872 54.188 56.100 -0.066 0.000 0.912 67 R CB 0.819 30.793 30.300 -0.544 0.000 1.187 67 R HN -0.214 nan 8.270 nan 0.000 0.464 68 P HA 0.073 nan 4.420 nan 0.000 0.272 68 P C -0.215 177.205 177.300 0.201 0.000 1.223 68 P CA -0.412 62.891 63.100 0.340 0.000 0.784 68 P CB 0.717 32.622 31.700 0.342 0.000 0.923 69 L N 3.033 124.391 121.223 0.225 0.000 2.584 69 L HA 0.083 4.424 4.340 0.001 0.000 0.272 69 L C -1.848 175.097 176.870 0.125 0.000 1.195 69 L CA -1.570 53.374 54.840 0.173 0.000 0.920 69 L CB -0.768 41.400 42.059 0.182 0.000 1.173 69 L HN 0.209 nan 8.230 nan 0.000 0.489 70 P HA -0.013 nan 4.420 nan 0.000 0.265 70 P C -0.081 177.241 177.300 0.038 0.000 1.193 70 P CA -0.010 63.127 63.100 0.060 0.000 0.765 70 P CB 0.420 32.150 31.700 0.050 0.000 0.823 71 K N -0.299 120.121 120.400 0.032 0.000 3.341 71 K HA -0.194 4.127 4.320 0.001 0.000 0.305 71 K C -0.243 176.366 176.600 0.015 0.000 1.270 71 K CA 0.996 57.293 56.287 0.016 0.000 0.897 71 K CB -1.628 30.872 32.500 0.001 0.000 1.264 71 K HN 0.611 nan 8.250 nan 0.000 0.468 72 R N -0.209 120.312 120.500 0.036 0.000 2.628 72 R HA 0.508 4.848 4.340 0.001 0.000 0.288 72 R C 0.192 176.541 176.300 0.082 0.000 0.980 72 R CA -0.873 55.256 56.100 0.047 0.000 0.891 72 R CB 1.335 31.657 30.300 0.037 0.000 1.188 72 R HN -0.006 nan 8.270 nan 0.000 0.450 73 I N 3.058 123.677 120.570 0.082 0.000 2.581 73 I HA -0.015 4.156 4.170 0.001 0.000 0.285 73 I C -0.264 175.935 176.117 0.136 0.000 1.129 73 I CA 0.196 61.565 61.300 0.116 0.000 1.397 73 I CB 0.079 38.119 38.000 0.066 0.000 1.399 73 I HN 0.404 nan 8.210 nan 0.000 0.537 74 N N 5.926 124.733 118.700 0.178 0.000 2.434 74 N HA 0.417 5.158 4.740 0.001 0.000 0.272 74 N C -0.937 174.674 175.510 0.168 0.000 1.040 74 N CA -0.306 52.856 53.050 0.186 0.000 0.956 74 N CB 1.708 40.333 38.487 0.230 0.000 1.108 74 N HN 0.228 nan 8.380 nan 0.000 0.481 75 V N 2.279 122.276 119.914 0.139 0.000 2.487 75 V HA 0.454 4.574 4.120 0.001 0.000 0.298 75 V C -0.304 175.850 176.094 0.100 0.000 1.028 75 V CA -0.848 61.526 62.300 0.123 0.000 0.860 75 V CB 1.751 33.628 31.823 0.089 0.000 0.991 75 V HN 0.297 nan 8.190 nan 0.000 0.427 76 V N 5.356 125.322 119.914 0.086 0.000 2.417 76 V HA 0.553 4.674 4.120 0.001 0.000 0.291 76 V C -0.103 176.122 176.094 0.218 0.000 1.024 76 V CA -0.689 61.659 62.300 0.081 0.000 0.861 76 V CB 1.935 33.674 31.823 -0.139 0.000 0.985 76 V HN 0.764 nan 8.190 nan 0.000 0.436 77 V N 2.108 122.083 119.914 0.102 0.000 2.398 77 V HA 0.944 5.065 4.120 0.001 0.000 0.286 77 V C -0.235 175.726 176.094 -0.221 0.000 1.026 77 V CA -0.144 62.175 62.300 0.033 0.000 0.868 77 V CB 1.463 33.294 31.823 0.014 0.000 0.982 77 V HN 0.870 nan 8.190 nan 0.000 0.443 78 S N 3.665 119.067 115.700 -0.498 0.000 2.536 78 S HA 0.540 5.011 4.470 0.001 0.000 0.271 78 S C 0.466 174.754 174.600 -0.520 0.000 1.134 78 S CA -0.816 56.897 58.200 -0.812 0.000 0.897 78 S CB 2.246 64.321 63.200 -1.876 0.000 1.094 78 S HN 0.857 nan 8.310 nan 0.000 0.473 79 R N 1.670 121.976 120.500 -0.324 0.000 2.235 79 R HA 0.065 4.405 4.340 0.001 0.000 0.213 79 R C 1.347 177.554 176.300 -0.154 0.000 1.059 79 R CA 1.133 57.125 56.100 -0.179 0.000 0.997 79 R CB -0.115 30.115 30.300 -0.116 0.000 0.884 79 R HN 0.516 nan 8.270 nan 0.000 0.462 80 S N -0.051 115.502 115.700 -0.246 0.000 2.593 80 S HA 0.107 4.578 4.470 0.001 0.000 0.217 80 S C 0.013 174.643 174.600 0.050 0.000 0.966 80 S CA 0.260 58.388 58.200 -0.119 0.000 0.914 80 S CB 0.067 63.185 63.200 -0.137 0.000 0.776 80 S HN 0.030 nan 8.310 nan 0.000 0.523 81 F N 1.538 121.452 119.950 -0.061 0.000 2.321 81 F HA 0.446 4.974 4.527 0.001 0.000 0.318 81 F C 1.383 177.175 175.800 -0.014 0.000 1.129 81 F CA -1.602 56.372 58.000 -0.043 0.000 1.074 81 F CB 0.174 39.129 39.000 -0.075 0.000 1.432 81 F HN -0.111 nan 8.300 nan 0.000 0.502 82 D N -1.832 118.699 120.400 0.218 0.000 2.434 82 D HA 0.350 4.991 4.640 0.001 0.000 0.288 82 D C 0.677 177.028 176.300 0.084 0.000 1.083 82 D CA 0.963 55.033 54.000 0.116 0.000 0.903 82 D CB 1.407 42.254 40.800 0.080 0.000 1.476 82 D HN 0.635 nan 8.370 nan 0.000 0.502 83 G N 0.209 109.065 108.800 0.093 0.000 2.393 83 G HA2 0.131 4.092 3.960 0.001 0.000 0.264 83 G HA3 0.131 4.092 3.960 0.001 0.000 0.264 83 G C -0.312 174.636 174.900 0.080 0.000 1.221 83 G CA 0.228 45.370 45.100 0.071 0.000 0.912 83 G HN 0.041 nan 8.290 nan 0.000 0.483 84 E N -1.196 119.041 120.200 0.060 0.000 2.364 84 E HA 0.370 4.720 4.350 0.001 0.000 0.196 84 E C -0.024 176.612 176.600 0.059 0.000 0.990 84 E CA 0.294 56.726 56.400 0.053 0.000 0.886 84 E CB 0.731 30.450 29.700 0.031 0.000 0.866 84 E HN 0.453 nan 8.360 nan 0.000 0.493 85 L N 1.340 122.605 121.223 0.069 0.000 2.740 85 L HA 0.335 4.676 4.340 0.001 0.000 0.250 85 L C -1.622 175.340 176.870 0.153 0.000 0.997 85 L CA -0.217 54.677 54.840 0.091 0.000 0.968 85 L CB 1.589 43.651 42.059 0.006 0.000 1.248 85 L HN 0.107 nan 8.230 nan 0.000 0.476 86 R N 3.010 123.610 120.500 0.166 0.000 2.494 86 R HA 0.566 4.907 4.340 0.001 0.000 0.305 86 R C -0.743 175.538 176.300 -0.032 0.000 0.959 86 R CA -0.782 55.363 56.100 0.075 0.000 0.864 86 R CB 1.515 31.808 30.300 -0.011 0.000 1.159 86 R HN 0.491 nan 8.270 nan 0.000 0.446 87 K N 3.493 123.770 120.400 -0.204 0.000 2.379 87 K HA 0.094 4.415 4.320 0.001 0.000 0.284 87 K C 0.504 176.822 176.600 -0.470 0.000 1.044 87 K CA -0.172 55.710 56.287 -0.674 0.000 0.974 87 K CB 0.999 33.136 32.500 -0.604 0.000 0.962 87 K HN 0.572 nan 8.250 nan 0.000 0.474 88 V N 0.008 119.577 119.914 -0.576 0.000 3.635 88 V HA 0.356 4.477 4.120 0.001 0.000 0.266 88 V C 0.062 175.922 176.094 -0.390 0.000 1.316 88 V CA 0.111 62.105 62.300 -0.508 0.000 1.060 88 V CB -0.210 31.129 31.823 -0.807 0.000 0.820 88 V HN 0.827 nan 8.190 nan 0.000 0.447 89 E N -0.402 119.567 120.200 -0.385 0.000 2.422 89 E HA 0.292 4.642 4.350 0.001 0.000 0.280 89 E C -1.746 174.714 176.600 -0.233 0.000 1.091 89 E CA -0.868 55.384 56.400 -0.247 0.000 0.849 89 E CB 1.254 30.843 29.700 -0.184 0.000 1.353 89 E HN 0.189 nan 8.360 nan 0.000 0.449 90 D N 0.525 120.842 120.400 -0.139 0.000 2.450 90 D HA 0.234 4.875 4.640 0.001 0.000 0.247 90 D C 1.059 177.317 176.300 -0.071 0.000 1.162 90 D CA 1.729 55.669 54.000 -0.102 0.000 0.879 90 D CB 0.940 41.708 40.800 -0.054 0.000 1.163 90 D HN 0.775 nan 8.370 nan 0.000 0.472 91 G N 2.235 111.001 108.800 -0.057 0.000 2.184 91 G HA2 -0.277 3.683 3.960 0.001 0.000 0.264 91 G HA3 -0.277 3.683 3.960 0.001 0.000 0.264 91 G C 0.341 175.251 174.900 0.015 0.000 0.975 91 G CA -0.001 45.111 45.100 0.020 0.000 0.642 91 G HN 0.550 nan 8.290 nan 0.000 0.536 92 I N 0.216 120.695 120.570 -0.151 0.000 2.439 92 I HA 0.488 4.659 4.170 0.001 0.000 0.285 92 I C -0.533 175.310 176.117 -0.457 0.000 1.021 92 I CA -1.181 59.986 61.300 -0.222 0.000 1.091 92 I CB 1.313 39.139 38.000 -0.291 0.000 1.242 92 I HN 0.008 nan 8.210 nan 0.000 0.439 93 Y N 3.960 124.152 120.300 -0.181 0.000 2.387 93 Y HA 0.448 4.998 4.550 0.001 0.000 0.336 93 Y C 0.168 176.000 175.900 -0.114 0.000 1.067 93 Y CA -0.444 57.556 58.100 -0.166 0.000 1.114 93 Y CB 1.257 39.672 38.460 -0.075 0.000 1.208 93 Y HN 0.462 nan 8.280 nan 0.000 0.458 94 H N 0.813 119.790 119.070 -0.154 0.000 2.457 94 H HA 0.502 5.059 4.556 0.001 0.000 0.335 94 H C -0.793 174.543 175.328 0.014 0.000 1.115 94 H CA -0.749 55.132 56.048 -0.278 0.000 1.219 94 H CB 1.897 31.097 29.762 -0.937 0.000 1.471 94 H HN 0.523 nan 8.280 nan 0.000 0.491 95 S N 1.447 117.345 115.700 0.329 0.000 2.536 95 S HA 0.055 4.526 4.470 0.001 0.000 0.287 95 S C 0.365 175.128 174.600 0.270 0.000 1.101 95 S CA -1.024 57.322 58.200 0.243 0.000 0.950 95 S CB 0.729 64.013 63.200 0.141 0.000 1.056 95 S HN 0.871 nan 8.310 nan 0.000 0.481 96 N N 2.048 120.852 118.700 0.174 0.000 2.314 96 N HA 0.134 4.875 4.740 0.001 0.000 0.200 96 N C -0.350 175.178 175.510 0.030 0.000 1.135 96 N CA -0.120 52.981 53.050 0.084 0.000 0.835 96 N CB 0.498 39.035 38.487 0.082 0.000 0.989 96 N HN 0.292 nan 8.380 nan 0.000 0.478 97 S N -0.214 115.510 115.700 0.041 0.000 2.652 97 S HA 0.225 4.696 4.470 0.001 0.000 0.273 97 S C 0.377 174.991 174.600 0.024 0.000 1.172 97 S CA -0.813 57.400 58.200 0.022 0.000 1.009 97 S CB 0.213 63.425 63.200 0.021 0.000 1.094 97 S HN 0.124 nan 8.310 nan 0.000 0.471 98 L N 4.283 125.516 121.223 0.016 0.000 2.010 98 L HA -0.170 4.171 4.340 0.001 0.000 0.219 98 L C 2.478 179.359 176.870 0.017 0.000 1.077 98 L CA 1.783 56.634 54.840 0.019 0.000 0.773 98 L CB -0.132 41.939 42.059 0.020 0.000 0.892 98 L HN 0.758 nan 8.230 nan 0.000 0.436 99 R N -1.334 119.176 120.500 0.016 0.000 2.105 99 R HA -0.008 4.332 4.340 0.001 0.000 0.214 99 R C 1.909 178.214 176.300 0.008 0.000 1.091 99 R CA 0.823 56.932 56.100 0.015 0.000 1.007 99 R CB -0.025 30.285 30.300 0.016 0.000 0.912 99 R HN 0.428 nan 8.270 nan 0.000 0.450 100 N N 0.761 119.467 118.700 0.010 0.000 2.331 100 N HA -0.132 4.609 4.740 0.001 0.000 0.180 100 N C 2.024 177.536 175.510 0.004 0.000 1.019 100 N CA 1.195 54.249 53.050 0.007 0.000 0.881 100 N CB -0.545 37.949 38.487 0.012 0.000 0.972 100 N HN 0.360 nan 8.380 nan 0.000 0.435 101 C N -0.143 119.162 119.300 0.009 0.000 2.403 101 C HA 0.016 4.477 4.460 0.001 0.000 0.279 101 C C 2.206 177.183 174.990 -0.022 0.000 1.269 101 C CA 0.311 59.328 59.018 -0.002 0.000 1.774 101 C CB -1.126 26.622 27.740 0.013 0.000 1.993 101 C HN 0.243 nan 8.230 nan 0.000 0.496 102 L N 0.867 122.080 121.223 -0.016 0.000 2.362 102 L HA 0.179 4.520 4.340 0.001 0.000 0.204 102 L C 2.705 179.560 176.870 -0.025 0.000 1.060 102 L CA 2.113 56.940 54.840 -0.022 0.000 0.827 102 L CB -1.388 40.664 42.059 -0.011 0.000 1.027 102 L HN 0.318 nan 8.230 nan 0.000 0.474 103 T N 0.340 114.884 114.554 -0.017 0.000 2.684 103 T HA -0.199 4.152 4.350 0.001 0.000 0.267 103 T C 1.881 176.567 174.700 -0.024 0.000 1.036 103 T CA 1.626 63.715 62.100 -0.017 0.000 1.148 103 T CB -0.435 68.427 68.868 -0.011 0.000 0.863 103 T HN 0.412 nan 8.240 nan 0.000 0.436 104 A N 0.976 123.780 122.820 -0.027 0.000 1.902 104 A HA 0.017 4.337 4.320 0.001 0.000 0.217 104 A C 2.327 179.875 177.584 -0.059 0.000 1.181 104 A CA 1.227 53.242 52.037 -0.036 0.000 0.623 104 A CB -0.821 18.160 19.000 -0.033 0.000 0.818 104 A HN 0.480 nan 8.150 nan 0.000 0.443 105 L N -0.441 120.739 121.223 -0.070 0.000 2.093 105 L HA -0.205 4.136 4.340 0.001 0.000 0.208 105 L C 2.689 179.517 176.870 -0.069 0.000 1.085 105 L CA 0.993 55.779 54.840 -0.090 0.000 0.755 105 L CB -0.599 41.404 42.059 -0.094 0.000 0.904 105 L HN 0.436 nan 8.230 nan 0.000 0.435 106 Q N -0.258 119.511 119.800 -0.051 0.000 2.315 106 Q HA -0.215 4.126 4.340 0.001 0.000 0.213 106 Q C 1.319 177.300 176.000 -0.032 0.000 0.994 106 Q CA 1.292 57.072 55.803 -0.038 0.000 0.906 106 Q CB -0.806 27.914 28.738 -0.029 0.000 0.918 106 Q HN 0.431 nan 8.270 nan 0.000 0.427 107 S N 1.075 116.755 115.700 -0.032 0.000 2.498 107 S HA 0.076 4.547 4.470 0.001 0.000 0.281 107 S C 1.260 175.844 174.600 -0.027 0.000 1.265 107 S CA 0.223 58.408 58.200 -0.025 0.000 1.071 107 S CB 0.836 64.023 63.200 -0.023 0.000 0.894 107 S HN 0.382 nan 8.310 nan 0.000 0.491 108 S N 5.526 121.215 115.700 -0.020 0.000 2.489 108 S HA -0.010 4.461 4.470 0.001 0.000 0.228 108 S C 1.623 176.213 174.600 -0.017 0.000 0.995 108 S CA 0.445 58.633 58.200 -0.019 0.000 0.934 108 S CB -0.542 62.649 63.200 -0.014 0.000 0.771 108 S HN 0.760 nan 8.310 nan 0.000 0.522 109 L N 1.254 122.468 121.223 -0.014 0.000 2.005 109 L HA 0.056 4.397 4.340 0.001 0.000 0.207 109 L C 3.260 180.121 176.870 -0.015 0.000 1.072 109 L CA 1.230 56.063 54.840 -0.012 0.000 0.744 109 L CB -1.008 41.046 42.059 -0.008 0.000 0.895 109 L HN 0.441 nan 8.230 nan 0.000 0.433 110 A N 1.305 124.113 122.820 -0.021 0.000 1.908 110 A HA -0.223 4.097 4.320 0.001 0.000 0.218 110 A C 1.946 179.510 177.584 -0.034 0.000 1.181 110 A CA 2.323 54.344 52.037 -0.027 0.000 0.627 110 A CB -0.618 18.359 19.000 -0.039 0.000 0.818 110 A HN 0.677 nan 8.150 nan 0.000 0.445 111 N N -2.559 116.118 118.700 -0.038 0.000 2.197 111 N HA 0.046 4.787 4.740 0.001 0.000 0.201 111 N C 0.105 175.595 175.510 -0.032 0.000 1.148 111 N CA 0.789 53.812 53.050 -0.045 0.000 0.883 111 N CB 0.091 38.542 38.487 -0.059 0.000 1.012 111 N HN 0.492 nan 8.380 nan 0.000 0.507 112 E N -0.123 120.063 120.200 -0.023 0.000 3.435 112 E HA -0.222 4.129 4.350 0.001 0.000 0.312 112 E C -1.017 175.572 176.600 -0.018 0.000 0.869 112 E CA 0.539 56.929 56.400 -0.017 0.000 1.112 112 E CB -2.200 27.492 29.700 -0.013 0.000 1.561 112 E HN 0.663 nan 8.360 nan 0.000 0.417 113 N N -0.029 118.658 118.700 -0.021 0.000 2.701 113 N HA -0.247 4.494 4.740 0.001 0.000 0.250 113 N C 0.241 175.736 175.510 -0.025 0.000 1.046 113 N CA 0.726 53.762 53.050 -0.023 0.000 0.733 113 N CB -0.160 38.316 38.487 -0.019 0.000 0.973 113 N HN 0.088 nan 8.380 nan 0.000 0.541 114 K N 0.242 120.626 120.400 -0.026 0.000 2.440 114 K HA 0.252 4.572 4.320 0.001 0.000 0.206 114 K C -0.246 176.337 176.600 -0.029 0.000 1.025 114 K CA -0.037 56.236 56.287 -0.025 0.000 1.135 114 K CB 0.495 32.984 32.500 -0.018 0.000 0.856 114 K HN 0.248 nan 8.250 nan 0.000 0.502 115 I N 1.165 121.712 120.570 -0.038 0.000 2.312 115 I HA 0.185 4.356 4.170 0.001 0.000 0.290 115 I C 1.661 177.748 176.117 -0.049 0.000 1.008 115 I CA -0.701 60.573 61.300 -0.044 0.000 1.226 115 I CB 1.196 39.162 38.000 -0.057 0.000 1.371 115 I HN 0.158 nan 8.210 nan 0.000 0.468 116 E N 6.027 126.197 120.200 -0.050 0.000 2.028 116 E HA -0.172 4.179 4.350 0.001 0.000 0.217 116 E C 0.293 176.831 176.600 -0.105 0.000 1.039 116 E CA 1.909 58.268 56.400 -0.069 0.000 0.882 116 E CB 0.407 30.069 29.700 -0.063 0.000 0.794 116 E HN 0.510 nan 8.360 nan 0.000 0.488 117 R N -0.735 119.684 120.500 -0.135 0.000 2.837 117 R HA 0.511 4.852 4.340 0.001 0.000 0.271 117 R C -1.013 175.130 176.300 -0.262 0.000 0.993 117 R CA -0.757 55.186 56.100 -0.262 0.000 0.931 117 R CB 1.634 31.647 30.300 -0.478 0.000 1.206 117 R HN 0.083 nan 8.270 nan 0.000 0.474 118 I N 2.622 123.008 120.570 -0.307 0.000 2.330 118 I HA 0.254 4.424 4.170 0.001 0.000 0.286 118 I C -0.980 174.946 176.117 -0.318 0.000 1.025 118 I CA -0.495 60.681 61.300 -0.206 0.000 1.197 118 I CB 0.585 38.516 38.000 -0.115 0.000 1.358 118 I HN 0.343 nan 8.210 nan 0.000 0.467 119 Y N 6.539 126.845 120.300 0.010 0.000 2.327 119 Y HA 0.451 5.001 4.550 0.001 0.000 0.336 119 Y C 0.318 176.255 175.900 0.062 0.000 1.035 119 Y CA -0.522 57.601 58.100 0.039 0.000 1.165 119 Y CB 0.989 39.473 38.460 0.039 0.000 1.181 119 Y HN 0.369 nan 8.280 nan 0.000 0.494 120 I N 5.933 126.628 120.570 0.208 0.000 2.304 120 I HA 0.213 4.384 4.170 0.001 0.000 0.291 120 I C 0.786 177.088 176.117 0.308 0.000 1.018 120 I CA -0.179 61.222 61.300 0.169 0.000 1.260 120 I CB 0.854 38.892 38.000 0.063 0.000 1.390 120 I HN 0.673 nan 8.210 nan 0.000 0.475 121 I N 2.900 123.614 120.570 0.240 0.000 3.974 121 I HA 0.683 4.854 4.170 0.001 0.000 0.334 121 I C 0.545 176.706 176.117 0.074 0.000 1.437 121 I CA -0.242 61.248 61.300 0.316 0.000 1.113 121 I CB 0.302 38.559 38.000 0.429 0.000 1.063 121 I HN 0.670 nan 8.210 nan 0.000 0.400 122 G N 0.127 108.717 108.800 -0.351 0.000 2.381 122 G HA2 0.278 4.239 3.960 0.001 0.000 0.672 122 G HA3 0.278 4.239 3.960 0.001 0.000 0.672 122 G C -0.444 174.187 174.900 -0.448 0.000 1.324 122 G CA -0.539 44.069 45.100 -0.820 0.000 0.975 122 G HN 0.488 nan 8.290 nan 0.000 0.593 123 G N -1.083 107.500 108.800 -0.361 0.000 3.134 123 G HA2 0.668 4.629 3.960 0.001 0.000 0.158 123 G HA3 0.668 4.629 3.960 0.001 0.000 0.158 123 G C 1.559 176.295 174.900 -0.272 0.000 1.334 123 G CA 0.969 45.859 45.100 -0.350 0.000 1.001 123 G HN 1.872 nan 8.290 nan 0.000 0.600 124 G N -0.359 108.441 108.800 -0.000 0.000 2.491 124 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 124 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 124 G C 1.485 176.450 174.900 0.109 0.000 1.180 124 G CA 1.571 46.752 45.100 0.134 0.000 0.774 124 G HN 0.607 nan 8.290 nan 0.000 0.562 125 E N -0.201 120.020 120.200 0.035 0.000 2.110 125 E HA -0.108 4.243 4.350 0.001 0.000 0.193 125 E C 2.502 179.125 176.600 0.038 0.000 0.988 125 E CA 0.669 57.090 56.400 0.036 0.000 0.804 125 E CB -0.081 29.621 29.700 0.004 0.000 0.745 125 E HN 0.332 nan 8.360 nan 0.000 0.458 126 I N 0.588 121.142 120.570 -0.027 0.000 2.202 126 I HA -0.242 3.929 4.170 0.001 0.000 0.242 126 I C 2.074 178.243 176.117 0.087 0.000 1.091 126 I CA 1.328 62.607 61.300 -0.036 0.000 1.368 126 I CB -1.374 36.538 38.000 -0.148 0.000 1.058 126 I HN 0.230 nan 8.210 nan 0.000 0.410 127 Y N 1.250 121.657 120.300 0.177 0.000 2.224 127 Y HA -0.157 4.394 4.550 0.002 0.000 0.289 127 Y C 2.785 178.840 175.900 0.258 0.000 1.146 127 Y CA 0.903 59.185 58.100 0.302 0.000 1.182 127 Y CB -0.976 37.652 38.460 0.280 0.000 0.983 127 Y HN 0.123 nan 8.280 nan 0.000 0.524 128 R N 0.074 120.759 120.500 0.309 0.000 2.113 128 R HA -0.263 4.077 4.340 0.001 0.000 0.244 128 R C 1.970 178.389 176.300 0.199 0.000 1.142 128 R CA 2.139 58.361 56.100 0.203 0.000 0.953 128 R CB -0.396 29.986 30.300 0.136 0.000 0.860 128 R HN 0.504 nan 8.270 nan 0.000 0.438 129 Q N -0.868 119.042 119.800 0.182 0.000 2.432 129 Q HA 0.050 4.390 4.340 0.001 0.000 0.205 129 Q C 1.304 177.414 176.000 0.183 0.000 0.945 129 Q CA 0.671 56.562 55.803 0.147 0.000 0.924 129 Q CB 0.641 29.436 28.738 0.096 0.000 1.016 129 Q HN 0.181 nan 8.270 nan 0.000 0.503 130 S N -0.077 115.786 115.700 0.271 0.000 2.556 130 S HA 0.093 4.563 4.470 0.001 0.000 0.216 130 S C 1.505 176.335 174.600 0.383 0.000 0.970 130 S CA -0.005 58.350 58.200 0.260 0.000 0.912 130 S CB 0.189 63.521 63.200 0.221 0.000 0.790 130 S HN 0.278 nan 8.310 nan 0.000 0.504 131 M N 1.691 121.575 119.600 0.474 0.000 2.159 131 M HA -0.046 4.434 4.480 0.001 0.000 0.263 131 M C 1.009 177.600 176.300 0.484 0.000 1.063 131 M CA 1.362 57.013 55.300 0.586 0.000 1.110 131 M CB -1.069 31.765 32.600 0.391 0.000 1.374 131 M HN 0.108 nan 8.290 nan 0.000 0.411 132 D N -0.535 120.039 120.400 0.289 0.000 2.339 132 D HA 0.145 4.786 4.640 0.001 0.000 0.217 132 D C 1.780 178.169 176.300 0.147 0.000 1.050 132 D CA 0.350 54.465 54.000 0.191 0.000 0.856 132 D CB 0.345 41.222 40.800 0.127 0.000 0.922 132 D HN 0.298 nan 8.370 nan 0.000 0.518 133 L N -0.741 120.576 121.223 0.156 0.000 2.577 133 L HA 0.384 4.725 4.340 0.001 0.000 0.225 133 L C 1.105 178.013 176.870 0.064 0.000 1.053 133 L CA -0.137 54.753 54.840 0.085 0.000 0.866 133 L CB -0.022 42.071 42.059 0.057 0.000 1.132 133 L HN -0.151 nan 8.230 nan 0.000 0.486 134 A N 0.345 123.210 122.820 0.076 0.000 2.407 134 A HA 0.089 4.410 4.320 0.001 0.000 0.248 134 A C 0.455 178.116 177.584 0.128 0.000 1.082 134 A CA -0.177 51.837 52.037 -0.039 0.000 0.785 134 A CB 0.209 18.919 19.000 -0.484 0.000 1.020 134 A HN 0.188 nan 8.150 nan 0.000 0.489 135 D N -0.107 120.306 120.400 0.021 0.000 2.271 135 D HA 0.072 4.713 4.640 0.001 0.000 0.206 135 D C -0.038 176.172 176.300 -0.150 0.000 0.967 135 D CA 1.465 55.423 54.000 -0.069 0.000 0.867 135 D CB 0.138 40.862 40.800 -0.126 0.000 0.960 135 D HN 0.767 nan 8.370 nan 0.000 0.509 136 H N -2.569 116.579 119.070 0.131 0.000 3.008 136 H HA 0.368 4.925 4.556 0.002 0.000 0.354 136 H C -1.389 173.800 175.328 -0.233 0.000 1.252 136 H CA -0.832 55.242 56.048 0.045 0.000 1.117 136 H CB 1.339 31.038 29.762 -0.104 0.000 1.857 136 H HN -0.153 nan 8.280 nan 0.000 0.547 137 W N 1.724 122.993 121.300 -0.050 0.000 2.839 137 W HA 0.516 5.177 4.660 0.001 0.000 0.334 137 W C -1.233 175.301 176.519 0.024 0.000 1.064 137 W CA -0.554 56.733 57.345 -0.098 0.000 1.236 137 W CB 1.388 30.635 29.460 -0.355 0.000 1.405 137 W HN 0.196 nan 8.180 nan 0.000 0.478 138 L N 5.544 126.973 121.223 0.343 0.000 2.255 138 L HA 0.520 4.861 4.340 0.001 0.000 0.289 138 L C -0.291 176.787 176.870 0.346 0.000 1.046 138 L CA -0.458 54.590 54.840 0.348 0.000 0.816 138 L CB 0.280 42.580 42.059 0.400 0.000 1.197 138 L HN 0.298 nan 8.230 nan 0.000 0.427 139 I N 2.490 123.229 120.570 0.282 0.000 2.410 139 I HA 0.232 4.403 4.170 0.001 0.000 0.286 139 I C -0.078 176.147 176.117 0.181 0.000 1.009 139 I CA -0.427 60.969 61.300 0.161 0.000 1.111 139 I CB 1.988 39.985 38.000 -0.005 0.000 1.262 139 I HN 0.452 nan 8.210 nan 0.000 0.443 140 T N 6.125 120.776 114.554 0.161 0.000 2.727 140 T HA 0.205 4.556 4.350 0.001 0.000 0.295 140 T C 0.071 174.733 174.700 -0.063 0.000 0.915 140 T CA -0.449 61.699 62.100 0.079 0.000 1.066 140 T CB 0.089 68.999 68.868 0.070 0.000 0.891 140 T HN 0.392 nan 8.240 nan 0.000 0.516 141 K N 3.950 124.318 120.400 -0.053 0.000 2.253 141 K HA 0.443 4.764 4.320 0.001 0.000 0.277 141 K C -0.321 176.168 176.600 -0.185 0.000 1.053 141 K CA -0.352 55.864 56.287 -0.119 0.000 0.892 141 K CB 1.088 33.534 32.500 -0.089 0.000 1.102 141 K HN 0.543 nan 8.250 nan 0.000 0.469 142 I N 4.070 124.446 120.570 -0.324 0.000 2.377 142 I HA 0.344 4.515 4.170 0.001 0.000 0.293 142 I C -0.322 175.549 176.117 -0.411 0.000 0.987 142 I CA -0.727 60.315 61.300 -0.430 0.000 1.185 142 I CB 1.392 38.852 38.000 -0.900 0.000 1.341 142 I HN 0.434 nan 8.210 nan 0.000 0.455 143 M N 7.645 127.029 119.600 -0.359 0.000 2.259 143 M HA 0.402 4.883 4.480 0.001 0.000 0.304 143 M C -2.660 173.582 176.300 -0.096 0.000 1.019 143 M CA -1.683 53.297 55.300 -0.533 0.000 0.922 143 M CB 2.509 34.453 32.600 -1.094 0.000 1.600 143 M HN 0.156 nan 8.290 nan 0.000 0.433 144 P HA 0.094 nan 4.420 nan 0.000 0.271 144 P C -0.777 176.542 177.300 0.032 0.000 1.220 144 P CA -0.435 62.693 63.100 0.047 0.000 0.768 144 P CB 0.215 31.976 31.700 0.102 0.000 0.848 145 L N 7.208 128.397 121.223 -0.057 0.000 2.479 145 L HA 0.069 4.409 4.340 0.001 0.000 0.270 145 L C -0.870 176.018 176.870 0.029 0.000 1.236 145 L CA -1.664 53.174 54.840 -0.003 0.000 0.823 145 L CB -1.034 40.992 42.059 -0.055 0.000 1.098 145 L HN 0.352 nan 8.230 nan 0.000 0.500 146 P HA -0.244 nan 4.420 nan 0.000 0.219 146 P C 1.269 178.577 177.300 0.012 0.000 1.158 146 P CA 1.321 64.449 63.100 0.047 0.000 0.895 146 P CB 0.194 31.915 31.700 0.036 0.000 0.792 147 E N -0.557 119.634 120.200 -0.014 0.000 2.418 147 E HA -0.070 4.281 4.350 0.001 0.000 0.197 147 E C -0.215 176.357 176.600 -0.047 0.000 1.026 147 E CA 0.701 57.084 56.400 -0.028 0.000 0.862 147 E CB -0.360 29.319 29.700 -0.035 0.000 0.799 147 E HN 0.164 nan 8.360 nan 0.000 0.518 148 T N 2.189 116.699 114.554 -0.073 0.000 2.729 148 T HA 0.103 4.454 4.350 0.001 0.000 0.296 148 T C -0.395 174.271 174.700 -0.055 0.000 0.928 148 T CA -0.158 61.864 62.100 -0.130 0.000 1.045 148 T CB 0.988 69.677 68.868 -0.299 0.000 0.902 148 T HN 0.039 nan 8.240 nan 0.000 0.500 149 T N 4.862 119.394 114.554 -0.036 0.000 2.517 149 T HA -0.089 4.261 4.350 0.001 0.000 0.229 149 T C 0.796 175.521 174.700 0.042 0.000 1.039 149 T CA 0.115 62.215 62.100 0.001 0.000 1.186 149 T CB -0.742 68.127 68.868 0.001 0.000 1.016 149 T HN 0.442 nan 8.240 nan 0.000 0.475 150 I N 6.782 127.397 120.570 0.076 0.000 2.598 150 I HA 0.124 4.295 4.170 0.001 0.000 0.284 150 I C -1.065 175.112 176.117 0.100 0.000 1.140 150 I CA -1.772 59.607 61.300 0.130 0.000 1.420 150 I CB 0.012 38.088 38.000 0.126 0.000 1.387 150 I HN 0.469 nan 8.210 nan 0.000 0.553 151 P HA 0.050 nan 4.420 nan 0.000 0.274 151 P C -0.834 176.419 177.300 -0.078 0.000 1.231 151 P CA -0.515 62.615 63.100 0.051 0.000 0.790 151 P CB 0.735 32.520 31.700 0.143 0.000 0.951 152 Q N 1.168 120.793 119.800 -0.291 0.000 2.352 152 Q HA 0.373 4.714 4.340 0.001 0.000 0.260 152 Q C -0.726 174.901 176.000 -0.621 0.000 0.976 152 Q CA 0.255 55.747 55.803 -0.519 0.000 0.881 152 Q CB 0.329 28.526 28.738 -0.903 0.000 1.235 152 Q HN 0.411 nan 8.270 nan 0.000 0.419 153 M N 2.202 121.628 119.600 -0.289 0.000 2.470 153 M HA 0.196 4.677 4.480 0.001 0.000 0.285 153 M C -1.234 175.129 176.300 0.105 0.000 1.213 153 M CA -0.540 54.698 55.300 -0.104 0.000 0.901 153 M CB 2.259 34.719 32.600 -0.234 0.000 1.718 153 M HN 0.738 nan 8.290 nan 0.000 0.469 154 D N -0.978 119.467 120.400 0.076 0.000 2.539 154 D HA 0.179 4.820 4.640 0.001 0.000 0.232 154 D C -0.658 175.647 176.300 0.008 0.000 1.256 154 D CA 0.036 54.148 54.000 0.188 0.000 0.810 154 D CB 0.680 41.622 40.800 0.236 0.000 1.090 154 D HN 0.419 nan 8.370 nan 0.000 0.519 155 T N 0.127 114.390 114.554 -0.486 0.000 2.971 155 T HA 0.592 4.942 4.350 0.001 0.000 0.304 155 T C -1.291 173.001 174.700 -0.680 0.000 1.038 155 T CA -0.482 61.441 62.100 -0.295 0.000 1.007 155 T CB 1.323 70.108 68.868 -0.138 0.000 1.055 155 T HN -0.052 nan 8.240 nan 0.000 0.451 156 F N 1.395 121.375 119.950 0.050 0.000 2.578 156 F HA 0.594 5.121 4.527 0.001 0.000 0.311 156 F C -0.394 175.410 175.800 0.007 0.000 1.094 156 F CA -1.253 56.764 58.000 0.027 0.000 0.923 156 F CB 1.377 40.387 39.000 0.016 0.000 1.230 156 F HN 0.331 nan 8.300 nan 0.000 0.450 157 L N 2.459 123.740 121.223 0.095 0.000 2.416 157 L HA 0.213 4.554 4.340 0.001 0.000 0.272 157 L C 0.157 177.004 176.870 -0.037 0.000 1.161 157 L CA 0.257 55.056 54.840 -0.068 0.000 0.845 157 L CB 0.673 42.572 42.059 -0.266 0.000 1.119 157 L HN 0.583 nan 8.230 nan 0.000 0.464 158 Q N 4.296 124.047 119.800 -0.081 0.000 2.431 158 Q HA -0.011 4.330 4.340 0.001 0.000 0.234 158 Q C 0.868 176.787 176.000 -0.135 0.000 1.203 158 Q CA 0.152 55.918 55.803 -0.062 0.000 0.902 158 Q CB 0.423 29.149 28.738 -0.020 0.000 1.455 158 Q HN 0.566 nan 8.270 nan 0.000 0.515 159 K N 1.870 122.201 120.400 -0.115 0.000 2.148 159 K HA -0.255 4.065 4.320 0.001 0.000 0.204 159 K C 1.853 178.398 176.600 -0.091 0.000 1.050 159 K CA 1.263 57.463 56.287 -0.145 0.000 0.942 159 K CB 0.330 32.772 32.500 -0.096 0.000 0.724 159 K HN 0.352 nan 8.250 nan 0.000 0.446 160 Q N 1.379 121.150 119.800 -0.048 0.000 2.030 160 Q HA -0.210 4.131 4.340 0.001 0.000 0.204 160 Q C 1.533 177.536 176.000 0.006 0.000 0.986 160 Q CA 2.286 58.081 55.803 -0.014 0.000 0.843 160 Q CB -0.155 28.579 28.738 -0.006 0.000 0.904 160 Q HN 0.341 nan 8.270 nan 0.000 0.420 161 E N -0.135 120.068 120.200 0.006 0.000 2.110 161 E HA -0.121 4.230 4.350 0.001 0.000 0.193 161 E C 1.816 178.473 176.600 0.096 0.000 0.988 161 E CA 1.057 57.489 56.400 0.054 0.000 0.804 161 E CB -0.362 29.378 29.700 0.067 0.000 0.745 161 E HN 0.388 nan 8.360 nan 0.000 0.458 162 L N 1.328 122.538 121.223 -0.021 0.000 1.989 162 L HA -0.228 4.113 4.340 0.001 0.000 0.211 162 L C 1.715 178.669 176.870 0.138 0.000 1.071 162 L CA 1.956 56.759 54.840 -0.062 0.000 0.749 162 L CB -0.230 41.540 42.059 -0.482 0.000 0.890 162 L HN 0.081 nan 8.230 nan 0.000 0.431 163 E N -1.150 119.089 120.200 0.064 0.000 2.208 163 E HA -0.211 4.140 4.350 0.001 0.000 0.193 163 E C 2.151 178.840 176.600 0.149 0.000 0.988 163 E CA 0.902 57.389 56.400 0.145 0.000 0.828 163 E CB -0.084 29.676 29.700 0.100 0.000 0.763 163 E HN 0.665 nan 8.360 nan 0.000 0.478 164 Q N 0.277 120.145 119.800 0.113 0.000 2.124 164 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 164 Q C 1.910 177.962 176.000 0.087 0.000 0.977 164 Q CA 1.254 57.109 55.803 0.087 0.000 0.850 164 Q CB 0.081 28.856 28.738 0.062 0.000 0.901 164 Q HN 0.135 nan 8.270 nan 0.000 0.429 165 R N -1.637 118.938 120.500 0.126 0.000 2.254 165 R HA 0.173 4.514 4.340 0.001 0.000 0.193 165 R C -0.266 175.901 176.300 -0.220 0.000 0.929 165 R CA 0.134 56.196 56.100 -0.064 0.000 1.038 165 R CB 0.667 30.887 30.300 -0.132 0.000 1.009 165 R HN -0.002 nan 8.270 nan 0.000 0.512 166 F N -0.396 119.679 119.950 0.208 0.000 2.603 166 F HA 0.355 4.883 4.527 0.001 0.000 0.317 166 F C -0.442 175.562 175.800 0.340 0.000 1.066 166 F CA -1.604 56.559 58.000 0.271 0.000 0.941 166 F CB 1.361 40.561 39.000 0.334 0.000 1.291 166 F HN -0.158 nan 8.300 nan 0.000 0.472 167 Y N -1.321 119.182 120.300 0.338 0.000 2.562 167 Y HA 0.601 5.152 4.550 0.001 0.000 0.343 167 Y C -0.787 174.974 175.900 -0.231 0.000 1.025 167 Y CA -1.803 56.360 58.100 0.105 0.000 1.082 167 Y CB 0.820 39.305 38.460 0.041 0.000 1.264 167 Y HN 0.523 nan 8.280 nan 0.000 0.478 168 D N 1.744 121.864 120.400 -0.467 0.000 2.344 168 D HA 0.026 4.667 4.640 0.001 0.000 0.253 168 D C -0.447 175.607 176.300 -0.410 0.000 1.255 168 D CA 0.348 53.798 54.000 -0.916 0.000 0.894 168 D CB 0.081 40.515 40.800 -0.609 0.000 1.067 168 D HN 0.709 nan 8.370 nan 0.000 0.492 169 N N 1.977 120.378 118.700 -0.498 0.000 2.380 169 N HA 0.056 4.797 4.740 0.001 0.000 0.255 169 N C 0.467 175.907 175.510 -0.116 0.000 1.158 169 N CA -0.198 52.709 53.050 -0.239 0.000 0.878 169 N CB 0.217 38.482 38.487 -0.370 0.000 1.138 169 N HN 0.120 nan 8.380 nan 0.000 0.509 170 S N -0.405 115.232 115.700 -0.105 0.000 2.474 170 S HA -0.070 4.401 4.470 0.001 0.000 0.235 170 S C 1.035 175.657 174.600 0.037 0.000 0.997 170 S CA 0.480 58.672 58.200 -0.013 0.000 0.949 170 S CB 0.010 63.221 63.200 0.018 0.000 0.766 170 S HN 0.395 nan 8.310 nan 0.000 0.517 171 D N 1.354 121.775 120.400 0.035 0.000 2.265 171 D HA -0.044 4.597 4.640 0.001 0.000 0.208 171 D C 1.435 177.775 176.300 0.067 0.000 0.977 171 D CA 1.051 55.085 54.000 0.057 0.000 0.871 171 D CB 0.015 40.852 40.800 0.061 0.000 0.925 171 D HN 0.151 nan 8.370 nan 0.000 0.485 172 K N -0.209 120.228 120.400 0.062 0.000 2.373 172 K HA 0.165 4.486 4.320 0.001 0.000 0.202 172 K C 1.313 177.978 176.600 0.109 0.000 1.025 172 K CA -0.223 56.114 56.287 0.083 0.000 1.115 172 K CB 0.131 32.682 32.500 0.084 0.000 0.858 172 K HN 0.016 nan 8.250 nan 0.000 0.525 173 L N 0.028 121.311 121.223 0.100 0.000 1.989 173 L HA -0.188 4.153 4.340 0.001 0.000 0.211 173 L C 1.574 178.566 176.870 0.203 0.000 1.071 173 L CA 1.758 56.691 54.840 0.156 0.000 0.749 173 L CB -0.549 41.610 42.059 0.167 0.000 0.890 173 L HN -0.014 nan 8.230 nan 0.000 0.431 174 V N 0.245 120.250 119.914 0.152 0.000 2.252 174 V HA -0.368 3.753 4.120 0.001 0.000 0.249 174 V C 2.341 178.502 176.094 0.113 0.000 1.056 174 V CA 2.200 64.575 62.300 0.125 0.000 1.022 174 V CB -0.961 30.918 31.823 0.093 0.000 0.641 174 V HN 0.519 nan 8.190 nan 0.000 0.445 175 D N -0.829 119.640 120.400 0.115 0.000 2.149 175 D HA -0.186 4.455 4.640 0.001 0.000 0.198 175 D C 1.877 178.244 176.300 0.111 0.000 0.990 175 D CA 1.365 55.423 54.000 0.097 0.000 0.839 175 D CB -0.286 40.575 40.800 0.101 0.000 0.948 175 D HN 0.509 nan 8.370 nan 0.000 0.460 176 F N 1.192 121.141 119.950 -0.002 0.000 2.259 176 F HA 0.040 4.567 4.527 0.001 0.000 0.298 176 F C 0.890 176.677 175.800 -0.022 0.000 1.088 176 F CA 0.386 58.366 58.000 -0.034 0.000 1.358 176 F CB 0.052 39.014 39.000 -0.063 0.000 1.040 176 F HN -0.202 nan 8.300 nan 0.000 0.505 177 L N 2.552 123.825 121.223 0.083 0.000 2.439 177 L HA 0.178 4.519 4.340 0.001 0.000 0.269 177 L C -1.781 175.026 176.870 -0.105 0.000 1.179 177 L CA -2.127 52.694 54.840 -0.032 0.000 0.828 177 L CB -0.352 41.726 42.059 0.032 0.000 1.106 177 L HN -0.066 nan 8.230 nan 0.000 0.467 178 P HA -0.046 nan 4.420 nan 0.000 0.266 178 P C 0.330 177.583 177.300 -0.078 0.000 1.193 178 P CA -0.052 62.978 63.100 -0.117 0.000 0.770 178 P CB 0.597 32.228 31.700 -0.116 0.000 0.836 179 S N 0.179 115.841 115.700 -0.063 0.000 2.522 179 S HA -0.080 4.391 4.470 0.001 0.000 0.227 179 S C 1.494 176.076 174.600 -0.030 0.000 0.986 179 S CA 0.819 58.995 58.200 -0.039 0.000 0.929 179 S CB -0.793 62.387 63.200 -0.032 0.000 0.769 179 S HN 0.560 nan 8.310 nan 0.000 0.529 180 S N 0.285 115.961 115.700 -0.038 0.000 2.556 180 S HA 0.346 4.816 4.470 0.001 0.000 0.216 180 S C 0.349 174.929 174.600 -0.032 0.000 0.970 180 S CA -0.748 57.434 58.200 -0.030 0.000 0.912 180 S CB -0.673 62.508 63.200 -0.031 0.000 0.790 180 S HN 0.592 nan 8.310 nan 0.000 0.504 181 I N 1.784 122.328 120.570 -0.043 0.000 2.634 181 I HA 0.242 4.412 4.170 0.001 0.000 0.284 181 I C -0.364 175.749 176.117 -0.008 0.000 1.124 181 I CA -0.089 61.185 61.300 -0.043 0.000 1.417 181 I CB 0.935 38.888 38.000 -0.078 0.000 1.396 181 I HN 0.312 nan 8.210 nan 0.000 0.571 182 Q N 6.434 126.238 119.800 0.007 0.000 2.356 182 Q HA 0.514 4.855 4.340 0.001 0.000 0.270 182 Q C -1.539 174.493 176.000 0.053 0.000 1.058 182 Q CA -0.774 55.047 55.803 0.028 0.000 0.802 182 Q CB 2.207 30.958 28.738 0.022 0.000 1.303 182 Q HN 0.458 nan 8.270 nan 0.000 0.444 183 L N 1.720 122.985 121.223 0.070 0.000 2.334 183 L HA 0.359 4.700 4.340 0.001 0.000 0.270 183 L C 1.129 178.042 176.870 0.072 0.000 1.018 183 L CA -0.326 54.576 54.840 0.104 0.000 0.811 183 L CB 1.114 43.256 42.059 0.138 0.000 1.271 183 L HN 0.762 nan 8.230 nan 0.000 0.443 184 E N 1.194 121.434 120.200 0.067 0.000 2.140 184 E HA 0.035 4.385 4.350 0.001 0.000 0.191 184 E C 0.970 177.563 176.600 -0.011 0.000 0.973 184 E CA 0.285 56.696 56.400 0.017 0.000 0.829 184 E CB 0.028 29.725 29.700 -0.005 0.000 0.781 184 E HN 0.798 nan 8.360 nan 0.000 0.466 185 G N 3.223 112.007 108.800 -0.025 0.000 2.351 185 G HA2 -0.161 3.799 3.960 0.001 0.000 0.231 185 G HA3 -0.161 3.799 3.960 0.001 0.000 0.231 185 G C 0.006 174.897 174.900 -0.014 0.000 1.163 185 G CA -0.279 44.789 45.100 -0.054 0.000 0.861 185 G HN 0.008 nan 8.290 nan 0.000 0.500 186 R N 0.927 121.415 120.500 -0.019 0.000 2.584 186 R HA -0.086 4.254 4.340 0.001 0.000 0.315 186 R C 0.757 177.056 176.300 -0.003 0.000 0.863 186 R CA -0.463 55.633 56.100 -0.006 0.000 1.139 186 R CB -1.032 29.265 30.300 -0.005 0.000 0.880 186 R HN 0.461 nan 8.270 nan 0.000 0.413 187 L N 2.752 123.995 121.223 0.033 0.000 2.954 187 L HA -0.238 4.103 4.340 0.001 0.000 0.316 187 L C -0.265 176.646 176.870 0.068 0.000 1.192 187 L CA 1.865 56.740 54.840 0.060 0.000 0.863 187 L CB 0.077 42.177 42.059 0.068 0.000 1.198 187 L HN 0.788 nan 8.230 nan 0.000 0.519 188 T N 3.331 117.955 114.554 0.117 0.000 3.767 188 T HA 0.283 4.634 4.350 0.001 0.000 0.360 188 T C -0.908 173.918 174.700 0.210 0.000 1.181 188 T CA -0.705 61.496 62.100 0.168 0.000 1.110 188 T CB 1.147 70.121 68.868 0.176 0.000 1.201 188 T HN 0.487 nan 8.240 nan 0.000 0.474 189 S N 2.844 118.613 115.700 0.115 0.000 2.498 189 S HA 0.668 5.139 4.470 0.001 0.000 0.317 189 S C -0.625 173.993 174.600 0.029 0.000 1.090 189 S CA -0.761 57.463 58.200 0.040 0.000 1.089 189 S CB 1.686 64.901 63.200 0.025 0.000 0.997 189 S HN 0.680 nan 8.310 nan 0.000 0.470 190 Q N 2.036 121.813 119.800 -0.039 0.000 2.347 190 Q HA 0.350 4.691 4.340 0.001 0.000 0.271 190 Q C -0.952 175.045 176.000 -0.005 0.000 1.064 190 Q CA -0.533 55.272 55.803 0.004 0.000 0.800 190 Q CB 1.339 30.097 28.738 0.033 0.000 1.304 190 Q HN 0.664 nan 8.270 nan 0.000 0.438 191 E N 3.045 123.270 120.200 0.042 0.000 2.316 191 E HA 0.254 4.604 4.350 0.001 0.000 0.275 191 E C -1.486 175.208 176.600 0.156 0.000 1.029 191 E CA -0.106 56.330 56.400 0.060 0.000 0.871 191 E CB 0.578 30.294 29.700 0.026 0.000 1.022 191 E HN 0.667 nan 8.360 nan 0.000 0.418 192 W N 5.033 126.293 121.300 -0.067 0.000 2.934 192 W HA 0.245 4.906 4.660 0.001 0.000 0.333 192 W C -0.650 175.845 176.519 -0.039 0.000 1.035 192 W CA -0.492 56.822 57.345 -0.053 0.000 1.256 192 W CB 0.490 29.907 29.460 -0.071 0.000 1.306 192 W HN 0.712 nan 8.180 nan 0.000 0.430 193 N N 3.329 121.685 118.700 -0.574 0.000 2.702 193 N HA -0.217 4.524 4.740 0.001 0.000 0.255 193 N C 0.253 175.641 175.510 -0.202 0.000 0.983 193 N CA 1.201 53.948 53.050 -0.505 0.000 0.768 193 N CB -0.514 37.430 38.487 -0.905 0.000 0.918 193 N HN 0.625 nan 8.380 nan 0.000 0.540 194 G N 0.539 109.279 108.800 -0.099 0.000 4.876 194 G HA2 0.253 4.214 3.960 0.001 0.000 0.304 194 G HA3 0.253 4.214 3.960 0.001 0.000 0.304 194 G C -0.277 174.617 174.900 -0.010 0.000 1.396 194 G CA -0.555 44.501 45.100 -0.073 0.000 0.978 194 G HN 0.479 nan 8.290 nan 0.000 0.565 195 E N 0.284 120.504 120.200 0.034 0.000 2.242 195 E HA 0.550 4.901 4.350 0.001 0.000 0.275 195 E C -0.484 176.148 176.600 0.052 0.000 1.002 195 E CA -1.039 55.393 56.400 0.053 0.000 0.841 195 E CB 2.153 31.900 29.700 0.078 0.000 1.109 195 E HN 0.149 nan 8.360 nan 0.000 0.394 196 L N 2.844 124.085 121.223 0.029 0.000 2.410 196 L HA 0.221 4.562 4.340 0.001 0.000 0.273 196 L C -1.237 175.612 176.870 -0.036 0.000 1.144 196 L CA -0.032 54.809 54.840 0.001 0.000 0.863 196 L CB 0.872 42.934 42.059 0.004 0.000 1.140 196 L HN 0.450 nan 8.230 nan 0.000 0.463 197 V N 5.558 125.396 119.914 -0.126 0.000 2.577 197 V HA 0.570 4.691 4.120 0.001 0.000 0.303 197 V C -0.447 175.386 176.094 -0.435 0.000 1.042 197 V CA -0.792 61.334 62.300 -0.290 0.000 0.872 197 V CB 1.660 33.190 31.823 -0.489 0.000 0.998 197 V HN 0.807 nan 8.190 nan 0.000 0.423 198 K N 2.971 123.205 120.400 -0.276 0.000 2.651 198 K HA 0.654 4.975 4.320 0.001 0.000 0.259 198 K C -0.165 176.500 176.600 0.107 0.000 1.017 198 K CA 0.379 56.645 56.287 -0.036 0.000 0.897 198 K CB 1.599 34.089 32.500 -0.017 0.000 1.262 198 K HN 1.083 nan 8.250 nan 0.000 0.460 199 G N 2.626 111.593 108.800 0.278 0.000 2.384 199 G HA2 0.106 4.067 3.960 0.001 0.000 0.150 199 G HA3 0.106 4.067 3.960 0.001 0.000 0.150 199 G C -1.891 173.165 174.900 0.262 0.000 1.269 199 G CA -0.866 44.386 45.100 0.252 0.000 1.094 199 G HN 0.385 nan 8.290 nan 0.000 0.467 200 L N 2.710 123.985 121.223 0.086 0.000 2.442 200 L HA 0.452 4.793 4.340 0.001 0.000 0.261 200 L C -2.422 174.226 176.870 -0.370 0.000 1.000 200 L CA -1.637 53.177 54.840 -0.043 0.000 0.882 200 L CB 2.665 44.814 42.059 0.151 0.000 1.207 200 L HN 0.329 nan 8.230 nan 0.000 0.443 201 P HA 0.424 nan 4.420 nan 0.000 0.286 201 P C -1.068 175.777 177.300 -0.759 0.000 1.261 201 P CA -0.425 62.045 63.100 -1.051 0.000 0.821 201 P CB 2.611 33.702 31.700 -1.014 0.000 1.013 202 V N 1.985 121.300 119.914 -0.998 0.000 3.049 202 V HA 0.445 4.566 4.120 0.001 0.000 0.309 202 V C -0.398 175.048 176.094 -1.080 0.000 1.148 202 V CA -0.664 61.049 62.300 -0.978 0.000 0.990 202 V CB 2.203 33.285 31.823 -1.237 0.000 1.039 202 V HN 0.563 nan 8.190 nan 0.000 0.430 203 Q N 2.067 121.479 119.800 -0.647 0.000 2.356 203 Q HA 0.704 5.045 4.340 0.001 0.000 0.270 203 Q C -1.347 174.545 176.000 -0.179 0.000 1.058 203 Q CA -0.432 55.137 55.803 -0.390 0.000 0.802 203 Q CB 2.489 31.088 28.738 -0.232 0.000 1.303 203 Q HN 0.886 nan 8.270 nan 0.000 0.444 204 E N 3.358 123.576 120.200 0.029 0.000 2.354 204 E HA 0.232 4.583 4.350 0.001 0.000 0.283 204 E C -0.824 175.886 176.600 0.184 0.000 0.938 204 E CA -0.368 56.120 56.400 0.146 0.000 0.777 204 E CB 1.237 31.107 29.700 0.285 0.000 1.222 204 E HN 0.747 nan 8.360 nan 0.000 0.423 205 K N 0.693 121.161 120.400 0.114 0.000 1.888 205 K HA -0.283 4.038 4.320 0.001 0.000 0.114 205 K C 0.929 177.526 176.600 -0.005 0.000 1.252 205 K CA 1.619 57.952 56.287 0.077 0.000 0.446 205 K CB -1.226 31.355 32.500 0.135 0.000 0.566 205 K HN 0.671 nan 8.250 nan 0.000 0.937 206 G N 0.164 108.879 108.800 -0.140 0.000 3.262 206 G HA2 0.234 4.195 3.960 0.001 0.000 0.228 206 G HA3 0.234 4.195 3.960 0.001 0.000 0.228 206 G C -0.618 173.977 174.900 -0.508 0.000 1.197 206 G CA 0.174 45.057 45.100 -0.361 0.000 0.819 206 G HN 0.259 nan 8.290 nan 0.000 0.531 207 Y N -1.186 119.109 120.300 -0.008 0.000 2.485 207 Y HA 0.557 5.108 4.550 0.002 0.000 0.345 207 Y C 0.124 175.995 175.900 -0.047 0.000 0.998 207 Y CA -1.186 56.895 58.100 -0.031 0.000 1.059 207 Y CB 1.938 40.372 38.460 -0.042 0.000 1.234 207 Y HN 0.002 nan 8.280 nan 0.000 0.461 208 Q N 2.867 122.705 119.800 0.062 0.000 2.309 208 Q HA 0.697 5.038 4.340 0.001 0.000 0.264 208 Q C -1.795 174.163 176.000 -0.071 0.000 1.008 208 Q CA -0.724 55.008 55.803 -0.118 0.000 0.853 208 Q CB 1.276 29.931 28.738 -0.138 0.000 1.314 208 Q HN 0.568 nan 8.270 nan 0.000 0.448 209 F N 0.299 120.063 119.950 -0.309 0.000 2.613 209 F HA 0.580 5.108 4.527 0.002 0.000 0.310 209 F C -1.938 173.569 175.800 -0.488 0.000 1.085 209 F CA -1.150 56.627 58.000 -0.372 0.000 0.945 209 F CB 1.094 39.795 39.000 -0.497 0.000 1.298 209 F HN 0.397 nan 8.300 nan 0.000 0.455 210 Y N 1.526 121.621 120.300 -0.341 0.000 2.350 210 Y HA 0.568 5.119 4.550 0.001 0.000 0.338 210 Y C -0.994 174.718 175.900 -0.313 0.000 0.961 210 Y CA -1.060 56.823 58.100 -0.363 0.000 1.100 210 Y CB 1.620 39.966 38.460 -0.189 0.000 1.179 210 Y HN 0.458 nan 8.280 nan 0.000 0.454 211 F N 2.068 122.013 119.950 -0.008 0.000 2.472 211 F HA 0.338 4.866 4.527 0.001 0.000 0.364 211 F C 0.767 176.613 175.800 0.076 0.000 1.090 211 F CA -0.702 57.250 58.000 -0.079 0.000 1.188 211 F CB 0.375 39.166 39.000 -0.350 0.000 1.105 211 F HN 0.322 nan 8.300 nan 0.000 0.536 212 T N 1.747 116.477 114.554 0.293 0.000 2.916 212 T HA 0.771 5.122 4.350 0.001 0.000 0.292 212 T C -1.386 173.453 174.700 0.232 0.000 1.064 212 T CA -0.934 61.305 62.100 0.231 0.000 1.011 212 T CB 1.923 70.927 68.868 0.227 0.000 1.152 212 T HN 0.444 nan 8.240 nan 0.000 0.510 213 L N 1.675 122.970 121.223 0.120 0.000 2.381 213 L HA 0.648 4.988 4.340 0.001 0.000 0.274 213 L C -1.915 174.928 176.870 -0.045 0.000 0.988 213 L CA -0.915 53.940 54.840 0.026 0.000 0.824 213 L CB 1.226 43.194 42.059 -0.151 0.000 1.263 213 L HN 0.830 nan 8.230 nan 0.000 0.410 214 Y N 2.803 123.072 120.300 -0.051 0.000 2.377 214 Y HA 0.698 5.249 4.550 0.002 0.000 0.339 214 Y C 0.286 176.217 175.900 0.051 0.000 1.011 214 Y CA -0.362 57.712 58.100 -0.042 0.000 1.093 214 Y CB 2.351 40.804 38.460 -0.013 0.000 1.201 214 Y HN 0.551 nan 8.280 nan 0.000 0.455 215 T N 3.424 117.986 114.554 0.013 0.000 2.893 215 T HA 0.263 4.614 4.350 0.001 0.000 0.291 215 T C -0.817 173.963 174.700 0.134 0.000 1.028 215 T CA -1.144 60.995 62.100 0.064 0.000 0.995 215 T CB 1.308 70.088 68.868 -0.146 0.000 1.051 215 T HN 0.387 nan 8.240 nan 0.000 0.470 216 K N 2.192 122.632 120.400 0.068 0.000 2.484 216 K HA 0.091 4.412 4.320 0.001 0.000 0.280 216 K C 0.188 176.840 176.600 0.086 0.000 1.013 216 K CA 0.259 56.405 56.287 -0.235 0.000 1.029 216 K CB 0.364 32.666 32.500 -0.331 0.000 0.902 216 K HN 0.384 nan 8.250 nan 0.000 0.481 217 K N 2.559 123.002 120.400 0.073 0.000 2.319 217 K HA 0.007 4.328 4.320 0.001 0.000 0.265 217 K C -0.079 176.542 176.600 0.035 0.000 1.000 217 K CA -0.516 55.862 56.287 0.151 0.000 0.943 217 K CB 0.345 32.883 32.500 0.063 0.000 0.950 217 K HN 0.328 nan 8.250 nan 0.000 0.485 218 L N 2.555 123.778 121.223 0.001 0.000 2.525 218 L HA -0.074 4.267 4.340 0.001 0.000 0.278 218 L C -0.231 176.634 176.870 -0.009 0.000 1.218 218 L CA 1.216 56.054 54.840 -0.003 0.000 0.878 218 L CB 0.135 42.182 42.059 -0.020 0.000 1.127 218 L HN 0.538 nan 8.230 nan 0.000 0.492 219 E N 3.100 123.307 120.200 0.011 0.000 2.183 219 E HA 0.268 4.618 4.350 0.001 0.000 0.271 219 E C -0.886 175.767 176.600 0.088 0.000 0.919 219 E CA -1.024 55.387 56.400 0.018 0.000 0.781 219 E CB 0.980 30.688 29.700 0.014 0.000 1.140 219 E HN 0.498 nan 8.360 nan 0.000 0.402 220 H N 0.996 120.003 119.070 -0.106 0.000 2.852 220 H HA -0.024 4.533 4.556 0.001 0.000 0.362 220 H C -0.354 174.823 175.328 -0.252 0.000 1.122 220 H CA 0.412 56.323 56.048 -0.228 0.000 1.419 220 H CB 0.264 29.778 29.762 -0.412 0.000 1.401 220 H HN 0.448 nan 8.280 nan 0.000 0.609 221 H N 3.873 122.818 119.070 -0.208 0.000 2.969 221 H HA 0.051 4.607 4.556 0.001 0.000 0.269 221 H C 0.320 175.568 175.328 -0.134 0.000 1.223 221 H CA -0.464 55.506 56.048 -0.130 0.000 1.400 221 H CB 0.057 29.776 29.762 -0.072 0.000 1.500 221 H HN 0.619 nan 8.280 nan 0.000 0.486 222 H N 3.053 122.281 119.070 0.262 0.000 2.439 222 H HA 0.025 4.582 4.556 0.002 0.000 0.299 222 H C 0.069 175.517 175.328 0.199 0.000 1.033 222 H CA 0.620 56.762 56.048 0.156 0.000 1.348 222 H CB 0.621 30.477 29.762 0.157 0.000 1.449 222 H HN 0.665 nan 8.280 nan 0.000 0.544 223 H N -0.533 118.726 119.070 0.316 0.000 3.086 223 H HA 0.256 4.813 4.556 0.002 0.000 0.353 223 H C -1.559 173.957 175.328 0.313 0.000 1.134 223 H CA -0.564 55.628 56.048 0.241 0.000 1.248 223 H CB 1.248 31.102 29.762 0.153 0.000 1.878 223 H HN 0.145 nan 8.280 nan 0.000 0.527 224 H N 3.455 122.290 119.070 -0.391 0.000 2.547 224 H HA 0.170 4.727 4.556 0.002 0.000 0.342 224 H C -0.895 174.018 175.328 -0.692 0.000 1.048 224 H CA -0.743 55.090 56.048 -0.358 0.000 1.204 224 H CB 0.853 30.522 29.762 -0.156 0.000 1.493 224 H HN 0.842 nan 8.280 nan 0.000 0.511 225 H N 4.760 123.337 119.070 -0.821 0.000 3.046 225 H HA 0.087 4.644 4.556 0.002 0.000 0.303 225 H C -0.583 174.411 175.328 -0.558 0.000 1.002 225 H CA 0.482 56.234 56.048 -0.493 0.000 1.460 225 H CB 0.012 29.572 29.762 -0.338 0.000 1.493 225 H HN 0.494 nan 8.280 nan 0.000 0.559 226 H N 4.647 123.325 119.070 -0.653 0.000 2.499 226 H HA 0.224 4.781 4.556 0.001 0.000 0.340 226 H C 0.379 175.279 175.328 -0.713 0.000 1.148 226 H CA -0.620 55.108 56.048 -0.533 0.000 1.215 226 H CB 0.886 30.542 29.762 -0.178 0.000 1.529 226 H HN 0.760 nan 8.280 nan 0.000 0.510 227 H N 0.000 119.006 119.070 -0.106 0.000 2.539 227 H HA 0.000 4.557 4.556 0.001 0.000 0.296 227 H CA 0.000 56.020 56.048 -0.047 0.000 1.023 227 H CB 0.000 29.781 29.762 0.031 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496