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 1my2_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.609 176.600 0.015 0.000 0.988 4 K CA 0.000 56.292 56.287 0.009 0.000 0.838 4 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 5 T N 1.915 116.479 114.554 0.016 0.000 2.799 5 T HA 0.273 4.623 4.350 0.001 0.000 0.296 5 T C 0.027 174.726 174.700 -0.001 0.000 0.947 5 T CA -0.582 61.538 62.100 0.033 0.000 1.141 5 T CB 0.366 69.249 68.868 0.025 0.000 0.891 5 T HN 0.364 nan 8.240 nan 0.000 0.533 6 V N 5.159 125.061 119.914 -0.020 0.000 2.521 6 V HA 0.081 4.201 4.120 0.001 0.000 0.286 6 V C 0.554 176.634 176.094 -0.023 0.000 1.034 6 V CA -0.465 61.756 62.300 -0.132 0.000 1.045 6 V CB 0.865 32.406 31.823 -0.469 0.000 0.974 6 V HN 0.645 nan 8.190 nan 0.000 0.480 7 V N 6.730 126.617 119.914 -0.045 0.000 2.408 7 V HA 0.203 4.323 4.120 0.001 0.000 0.267 7 V C 0.163 176.245 176.094 -0.020 0.000 1.047 7 V CA -0.224 62.070 62.300 -0.009 0.000 0.937 7 V CB 1.321 33.132 31.823 -0.021 0.000 0.999 7 V HN 0.618 nan 8.190 nan 0.000 0.472 8 V N 4.490 124.420 119.914 0.026 0.000 2.394 8 V HA 0.374 4.494 4.120 0.001 0.000 0.282 8 V C 0.433 176.512 176.094 -0.025 0.000 1.031 8 V CA -0.225 62.075 62.300 0.001 0.000 0.881 8 V CB 1.757 33.611 31.823 0.052 0.000 0.982 8 V HN 0.899 nan 8.190 nan 0.000 0.451 9 T N 3.656 118.177 114.554 -0.056 0.000 2.867 9 T HA 0.641 4.992 4.350 0.001 0.000 0.282 9 T C -0.260 174.381 174.700 -0.099 0.000 1.000 9 T CA 0.047 62.102 62.100 -0.076 0.000 1.042 9 T CB 1.406 70.230 68.868 -0.074 0.000 0.973 9 T HN 0.935 nan 8.240 nan 0.000 0.465 10 T N 3.318 117.792 114.554 -0.134 0.000 2.671 10 T HA 0.681 5.031 4.350 0.001 0.000 0.300 10 T C -1.766 172.810 174.700 -0.207 0.000 1.238 10 T CA -0.652 61.350 62.100 -0.164 0.000 1.020 10 T CB 1.129 69.898 68.868 -0.166 0.000 1.503 10 T HN 0.681 nan 8.240 nan 0.000 0.497 11 I N 1.321 121.753 120.570 -0.229 0.000 2.769 11 I HA 0.531 4.701 4.170 0.001 0.000 0.298 11 I C -1.178 174.829 176.117 -0.184 0.000 1.128 11 I CA -1.297 59.854 61.300 -0.248 0.000 1.031 11 I CB 1.782 39.535 38.000 -0.412 0.000 1.235 11 I HN 0.577 nan 8.210 nan 0.000 0.423 12 L N 5.933 127.070 121.223 -0.144 0.000 2.433 12 L HA 0.288 4.629 4.340 0.001 0.000 0.284 12 L C -0.682 176.165 176.870 -0.040 0.000 1.120 12 L CA 0.371 55.158 54.840 -0.088 0.000 0.879 12 L CB -0.042 41.982 42.059 -0.057 0.000 1.232 12 L HN 0.479 nan 8.230 nan 0.000 0.454 13 E N 2.158 122.351 120.200 -0.013 0.000 2.334 13 E HA 0.242 4.593 4.350 0.001 0.000 0.280 13 E C -1.091 175.525 176.600 0.027 0.000 0.899 13 E CA -0.301 56.133 56.400 0.058 0.000 0.813 13 E CB 1.367 31.145 29.700 0.130 0.000 1.318 13 E HN 0.364 nan 8.360 nan 0.000 0.399 14 S N 5.519 121.190 115.700 -0.050 0.000 2.564 14 S HA 0.238 4.709 4.470 0.001 0.000 0.278 14 S C -1.834 172.399 174.600 -0.612 0.000 1.333 14 S CA -0.734 57.314 58.200 -0.253 0.000 1.048 14 S CB 0.884 64.027 63.200 -0.095 0.000 0.900 14 S HN 0.511 nan 8.310 nan 0.000 0.505 15 P HA 0.188 nan 4.420 nan 0.000 0.259 15 P C -0.048 176.732 177.300 -0.867 0.000 1.530 15 P CA -0.029 62.460 63.100 -1.020 0.000 1.022 15 P CB 0.004 30.909 31.700 -1.324 0.000 1.514 16 Y N 0.276 120.313 120.300 -0.438 0.000 2.153 16 Y HA -0.011 4.540 4.550 0.001 0.000 0.289 16 Y C 1.431 177.156 175.900 -0.291 0.000 1.127 16 Y CA 1.160 59.105 58.100 -0.259 0.000 1.131 16 Y CB -0.212 38.177 38.460 -0.118 0.000 0.995 16 Y HN -0.245 nan 8.280 nan 0.000 0.505 17 V N 1.208 121.064 119.914 -0.096 0.000 2.612 17 V HA 0.382 4.503 4.120 0.001 0.000 0.301 17 V C -0.690 175.343 176.094 -0.101 0.000 1.059 17 V CA -0.891 61.329 62.300 -0.132 0.000 0.886 17 V CB 1.677 33.411 31.823 -0.148 0.000 1.007 17 V HN 0.080 nan 8.190 nan 0.000 0.426 18 M N 4.289 123.855 119.600 -0.057 0.000 2.531 18 M HA 0.624 5.104 4.480 0.001 0.000 0.286 18 M C -0.832 175.531 176.300 0.105 0.000 1.232 18 M CA -0.561 54.742 55.300 0.004 0.000 0.877 18 M CB 2.720 35.303 32.600 -0.030 0.000 1.726 18 M HN 0.399 nan 8.290 nan 0.000 0.463 19 M N 1.751 121.386 119.600 0.059 0.000 2.235 19 M HA 0.312 4.792 4.480 0.001 0.000 0.351 19 M C -0.125 176.198 176.300 0.038 0.000 1.178 19 M CA -0.087 55.197 55.300 -0.027 0.000 1.143 19 M CB 0.835 33.206 32.600 -0.381 0.000 1.530 19 M HN 0.522 nan 8.290 nan 0.000 0.461 20 K N 1.958 122.415 120.400 0.094 0.000 2.276 20 K HA 0.060 4.381 4.320 0.001 0.000 0.259 20 K C 0.927 177.683 176.600 0.260 0.000 1.001 20 K CA -0.423 55.956 56.287 0.153 0.000 0.927 20 K CB 0.666 33.233 32.500 0.112 0.000 0.969 20 K HN 0.500 nan 8.250 nan 0.000 0.490 21 K N 1.516 122.017 120.400 0.168 0.000 2.074 21 K HA -0.178 4.142 4.320 0.001 0.000 0.209 21 K C 1.039 177.670 176.600 0.052 0.000 1.048 21 K CA 1.594 57.962 56.287 0.135 0.000 0.926 21 K CB -0.311 32.235 32.500 0.076 0.000 0.713 21 K HN 0.665 nan 8.250 nan 0.000 0.444 22 N N 1.319 120.023 118.700 0.006 0.000 2.376 22 N HA -0.052 4.689 4.740 0.001 0.000 0.249 22 N C 1.086 176.501 175.510 -0.158 0.000 1.140 22 N CA -0.079 52.906 53.050 -0.109 0.000 0.870 22 N CB -0.592 37.864 38.487 -0.052 0.000 1.124 22 N HN 0.360 nan 8.380 nan 0.000 0.505 23 H N -0.377 118.668 119.070 -0.041 0.000 2.422 23 H HA -0.078 4.478 4.556 0.000 0.000 0.298 23 H C 1.094 176.378 175.328 -0.074 0.000 1.098 23 H CA 0.917 56.916 56.048 -0.082 0.000 1.315 23 H CB -0.101 29.594 29.762 -0.112 0.000 1.382 23 H HN 0.268 nan 8.280 nan 0.000 0.523 24 E N 0.775 120.697 120.200 -0.463 0.000 2.171 24 E HA -0.157 4.193 4.350 0.001 0.000 0.197 24 E C 1.749 178.284 176.600 -0.109 0.000 0.997 24 E CA 0.768 57.035 56.400 -0.222 0.000 0.810 24 E CB -0.090 29.456 29.700 -0.258 0.000 0.738 24 E HN 0.399 nan 8.360 nan 0.000 0.467 25 M N 0.523 120.059 119.600 -0.107 0.000 2.383 25 M HA 0.189 4.670 4.480 0.001 0.000 0.247 25 M C -0.229 176.042 176.300 -0.048 0.000 1.117 25 M CA 0.016 55.277 55.300 -0.065 0.000 0.995 25 M CB 0.181 32.745 32.600 -0.060 0.000 1.480 25 M HN -0.090 nan 8.290 nan 0.000 0.485 26 L N 0.804 121.996 121.223 -0.050 0.000 2.313 26 L HA 0.429 4.770 4.340 0.001 0.000 0.268 26 L C -0.286 176.553 176.870 -0.052 0.000 1.010 26 L CA -0.818 53.995 54.840 -0.045 0.000 0.814 26 L CB 1.785 43.816 42.059 -0.046 0.000 1.304 26 L HN 0.080 nan 8.230 nan 0.000 0.441 27 E N -0.074 120.096 120.200 -0.050 0.000 2.359 27 E HA 0.764 5.114 4.350 0.001 0.000 0.266 27 E C 0.246 176.815 176.600 -0.051 0.000 0.920 27 E CA -0.221 56.150 56.400 -0.047 0.000 0.788 27 E CB 1.147 30.829 29.700 -0.030 0.000 1.279 27 E HN 0.735 nan 8.360 nan 0.000 0.438 28 G N 1.747 110.527 108.800 -0.033 0.000 2.627 28 G HA2 -0.419 3.542 3.960 0.001 0.000 0.312 28 G HA3 -0.419 3.542 3.960 0.001 0.000 0.312 28 G C 0.579 175.489 174.900 0.017 0.000 1.299 28 G CA 0.501 45.599 45.100 -0.005 0.000 0.989 28 G HN 0.631 nan 8.290 nan 0.000 0.547 29 N N 0.969 119.694 118.700 0.041 0.000 2.453 29 N HA -0.037 4.704 4.740 0.001 0.000 0.183 29 N C 1.897 177.461 175.510 0.090 0.000 1.041 29 N CA 1.444 54.575 53.050 0.136 0.000 0.900 29 N CB -0.245 38.270 38.487 0.047 0.000 0.961 29 N HN 0.668 nan 8.380 nan 0.000 0.443 30 E N 1.490 121.689 120.200 -0.002 0.000 2.338 30 E HA -0.045 4.306 4.350 0.001 0.000 0.197 30 E C 1.507 178.062 176.600 -0.075 0.000 1.007 30 E CA 0.744 57.135 56.400 -0.014 0.000 0.849 30 E CB 0.051 29.738 29.700 -0.021 0.000 0.774 30 E HN 0.280 nan 8.360 nan 0.000 0.506 31 R N -0.986 119.370 120.500 -0.239 0.000 2.189 31 R HA -0.032 4.308 4.340 0.001 0.000 0.223 31 R C -0.002 176.014 176.300 -0.473 0.000 1.092 31 R CA 0.669 56.514 56.100 -0.424 0.000 0.989 31 R CB -0.052 29.806 30.300 -0.737 0.000 0.876 31 R HN 0.169 nan 8.270 nan 0.000 0.457 32 Y N 0.392 120.714 120.300 0.037 0.000 2.528 32 Y HA 0.328 4.879 4.550 0.001 0.000 0.335 32 Y C 0.176 176.090 175.900 0.023 0.000 1.093 32 Y CA -1.480 56.627 58.100 0.013 0.000 1.134 32 Y CB 1.187 39.644 38.460 -0.005 0.000 1.253 32 Y HN -0.012 nan 8.280 nan 0.000 0.478 33 E N 0.054 120.347 120.200 0.155 0.000 2.413 33 E HA 0.800 5.150 4.350 0.001 0.000 0.277 33 E C -0.827 175.616 176.600 -0.263 0.000 0.958 33 E CA -1.148 55.289 56.400 0.063 0.000 0.779 33 E CB 2.542 32.361 29.700 0.198 0.000 1.278 33 E HN 0.941 nan 8.360 nan 0.000 0.456 34 G N 0.303 108.685 108.800 -0.696 0.000 2.359 34 G HA2 -0.098 3.862 3.960 0.001 0.000 0.314 34 G HA3 -0.098 3.862 3.960 0.001 0.000 0.314 34 G C -0.633 173.558 174.900 -1.182 0.000 1.364 34 G CA -0.318 43.897 45.100 -1.476 0.000 0.978 34 G HN 0.615 nan 8.290 nan 0.000 0.615 35 Y N -0.019 119.431 120.300 -1.418 0.000 2.114 35 Y HA -0.158 4.393 4.550 0.000 0.000 0.282 35 Y C 2.961 178.769 175.900 -0.154 0.000 1.165 35 Y CA 3.106 60.894 58.100 -0.520 0.000 1.148 35 Y CB -0.437 37.915 38.460 -0.181 0.000 0.972 35 Y HN 0.558 nan 8.280 nan 0.000 0.504 36 C N -0.980 118.426 119.300 0.177 0.000 2.446 36 C HA -0.076 4.384 4.460 0.001 0.000 0.279 36 C C 2.769 177.725 174.990 -0.056 0.000 1.366 36 C CA 0.864 59.939 59.018 0.096 0.000 1.763 36 C CB -1.165 26.659 27.740 0.141 0.000 1.929 36 C HN 0.510 nan 8.230 nan 0.000 0.509 37 V N 1.047 120.916 119.914 -0.075 0.000 2.379 37 V HA -0.159 3.961 4.120 0.001 0.000 0.245 37 V C 2.057 178.155 176.094 0.006 0.000 1.044 37 V CA 2.071 64.364 62.300 -0.012 0.000 1.036 37 V CB -0.596 31.239 31.823 0.019 0.000 0.664 37 V HN 0.452 nan 8.190 nan 0.000 0.453 38 D N -0.083 120.311 120.400 -0.010 0.000 2.144 38 D HA -0.108 4.533 4.640 0.001 0.000 0.200 38 D C 1.935 178.183 176.300 -0.087 0.000 0.978 38 D CA 0.895 54.906 54.000 0.018 0.000 0.833 38 D CB -0.218 40.648 40.800 0.111 0.000 0.961 38 D HN 0.322 nan 8.370 nan 0.000 0.470 39 L N 1.107 122.213 121.223 -0.196 0.000 2.017 39 L HA -0.040 4.300 4.340 0.001 0.000 0.208 39 L C 2.118 178.864 176.870 -0.205 0.000 1.073 39 L CA 1.707 56.395 54.840 -0.252 0.000 0.745 39 L CB -0.916 40.921 42.059 -0.370 0.000 0.894 39 L HN -0.027 nan 8.230 nan 0.000 0.432 40 A N -0.425 122.273 122.820 -0.203 0.000 1.908 40 A HA -0.164 4.156 4.320 0.001 0.000 0.218 40 A C 2.462 179.805 177.584 -0.401 0.000 1.181 40 A CA 2.046 53.898 52.037 -0.309 0.000 0.627 40 A CB -1.213 17.602 19.000 -0.309 0.000 0.818 40 A HN 0.598 nan 8.150 nan 0.000 0.445 41 A N -0.507 122.204 122.820 -0.181 0.000 1.877 41 A HA -0.167 4.154 4.320 0.001 0.000 0.216 41 A C 1.995 179.525 177.584 -0.091 0.000 1.186 41 A CA 1.732 53.743 52.037 -0.043 0.000 0.620 41 A CB -0.462 18.584 19.000 0.076 0.000 0.822 41 A HN 0.477 nan 8.150 nan 0.000 0.443 42 E N -0.083 120.073 120.200 -0.073 0.000 2.051 42 E HA -0.165 4.185 4.350 0.001 0.000 0.192 42 E C 2.023 178.623 176.600 0.001 0.000 0.991 42 E CA 1.276 57.674 56.400 -0.002 0.000 0.799 42 E CB -0.469 29.242 29.700 0.019 0.000 0.748 42 E HN 0.715 nan 8.360 nan 0.000 0.449 43 I N 1.294 121.801 120.570 -0.105 0.000 2.163 43 I HA -0.290 3.880 4.170 0.001 0.000 0.243 43 I C 2.529 178.427 176.117 -0.364 0.000 1.085 43 I CA 1.298 62.517 61.300 -0.134 0.000 1.347 43 I CB -0.357 37.577 38.000 -0.110 0.000 1.044 43 I HN 0.008 nan 8.210 nan 0.000 0.408 44 A N 0.600 123.062 122.820 -0.596 0.000 1.902 44 A HA -0.279 4.041 4.320 0.001 0.000 0.217 44 A C 2.382 179.576 177.584 -0.650 0.000 1.181 44 A CA 2.082 53.439 52.037 -1.133 0.000 0.623 44 A CB -0.572 18.037 19.000 -0.651 0.000 0.818 44 A HN 0.410 nan 8.150 nan 0.000 0.443 45 K N -1.213 118.985 120.400 -0.336 0.000 2.026 45 K HA -0.211 4.109 4.320 0.001 0.000 0.208 45 K C 1.907 178.313 176.600 -0.323 0.000 1.048 45 K CA 1.670 57.789 56.287 -0.281 0.000 0.929 45 K CB -0.319 32.023 32.500 -0.263 0.000 0.713 45 K HN 0.655 nan 8.250 nan 0.000 0.439 46 H N -0.938 118.024 119.070 -0.180 0.000 2.470 46 H HA 0.005 4.561 4.556 0.001 0.000 0.289 46 H C 1.768 177.028 175.328 -0.113 0.000 1.033 46 H CA 1.195 57.172 56.048 -0.118 0.000 1.331 46 H CB 0.189 29.899 29.762 -0.088 0.000 1.414 46 H HN 0.324 nan 8.280 nan 0.000 0.545 47 C N -0.039 119.202 119.300 -0.097 0.000 2.799 47 C HA 0.280 4.740 4.460 0.001 0.000 0.267 47 C C 1.447 176.413 174.990 -0.041 0.000 1.257 47 C CA 0.433 59.430 59.018 -0.034 0.000 1.702 47 C CB -0.544 27.232 27.740 0.060 0.000 1.934 47 C HN 0.748 nan 8.230 nan 0.000 0.594 48 G N 2.182 110.879 108.800 -0.172 0.000 2.370 48 G HA2 -0.207 3.754 3.960 0.001 0.000 0.295 48 G HA3 -0.207 3.754 3.960 0.001 0.000 0.295 48 G C -0.463 174.467 174.900 0.049 0.000 1.045 48 G CA 0.597 45.650 45.100 -0.079 0.000 1.199 48 G HN 0.819 nan 8.290 nan 0.000 0.513 49 F N -1.868 118.115 119.950 0.055 0.000 2.645 49 F HA 0.861 5.388 4.527 0.000 0.000 0.310 49 F C -0.474 175.410 175.800 0.139 0.000 1.102 49 F CA -2.666 55.379 58.000 0.074 0.000 0.952 49 F CB 1.105 40.141 39.000 0.061 0.000 1.326 49 F HN -0.032 nan 8.300 nan 0.000 0.456 50 K N 1.850 122.526 120.400 0.461 0.000 2.118 50 K HA 0.419 4.740 4.320 0.001 0.000 0.267 50 K C -1.308 175.561 176.600 0.449 0.000 0.991 50 K CA -0.354 56.126 56.287 0.323 0.000 0.916 50 K CB 1.672 34.251 32.500 0.131 0.000 1.041 50 K HN 0.908 nan 8.250 nan 0.000 0.455 51 Y N -1.649 118.775 120.300 0.206 0.000 2.597 51 Y HA 0.530 5.081 4.550 0.000 0.000 0.340 51 Y C -0.972 174.983 175.900 0.092 0.000 1.097 51 Y CA -1.335 56.859 58.100 0.158 0.000 1.037 51 Y CB 1.434 40.051 38.460 0.262 0.000 1.305 51 Y HN 0.393 nan 8.280 nan 0.000 0.463 52 K N 3.351 123.835 120.400 0.140 0.000 2.463 52 K HA 0.547 4.868 4.320 0.001 0.000 0.255 52 K C -1.772 174.919 176.600 0.151 0.000 0.942 52 K CA -0.581 55.745 56.287 0.063 0.000 0.814 52 K CB 1.124 33.644 32.500 0.034 0.000 1.122 52 K HN 0.917 nan 8.250 nan 0.000 0.425 53 L N 3.921 125.245 121.223 0.169 0.000 2.331 53 L HA 0.305 4.646 4.340 0.001 0.000 0.278 53 L C 0.291 177.183 176.870 0.037 0.000 1.106 53 L CA -0.237 54.672 54.840 0.116 0.000 0.824 53 L CB 1.206 43.333 42.059 0.113 0.000 1.142 53 L HN 0.778 nan 8.230 nan 0.000 0.443 54 T N 0.689 115.223 114.554 -0.034 0.000 2.893 54 T HA 0.579 4.930 4.350 0.001 0.000 0.293 54 T C -0.468 174.162 174.700 -0.116 0.000 1.027 54 T CA -0.863 61.211 62.100 -0.043 0.000 0.988 54 T CB 1.852 70.713 68.868 -0.013 0.000 1.043 54 T HN 0.150 nan 8.240 nan 0.000 0.461 55 I N 3.110 123.611 120.570 -0.114 0.000 2.342 55 I HA 0.252 4.422 4.170 0.001 0.000 0.291 55 I C 1.060 177.123 176.117 -0.089 0.000 1.010 55 I CA -1.108 60.109 61.300 -0.138 0.000 1.308 55 I CB 1.196 39.123 38.000 -0.122 0.000 1.400 55 I HN 0.700 nan 8.210 nan 0.000 0.488 56 V N 7.686 127.536 119.914 -0.107 0.000 2.681 56 V HA 0.006 4.126 4.120 0.001 0.000 0.306 56 V C 1.622 177.683 176.094 -0.055 0.000 1.077 56 V CA 1.013 63.265 62.300 -0.081 0.000 1.224 56 V CB 0.930 32.686 31.823 -0.111 0.000 0.879 56 V HN 1.041 nan 8.190 nan 0.000 0.494 57 G N 5.100 113.882 108.800 -0.029 0.000 2.491 57 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 57 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 57 G C 0.861 175.753 174.900 -0.013 0.000 1.180 57 G CA 0.965 46.056 45.100 -0.015 0.000 0.774 57 G HN 1.036 nan 8.290 nan 0.000 0.562 58 D N -0.370 120.025 120.400 -0.008 0.000 2.328 58 D HA 0.234 4.874 4.640 0.001 0.000 0.226 58 D C 1.651 177.944 176.300 -0.011 0.000 1.066 58 D CA 0.411 54.410 54.000 -0.001 0.000 0.861 58 D CB -0.753 40.057 40.800 0.016 0.000 0.912 58 D HN 0.515 nan 8.370 nan 0.000 0.521 59 G N 0.319 109.095 108.800 -0.040 0.000 2.283 59 G HA2 -0.344 3.616 3.960 0.001 0.000 0.280 59 G HA3 -0.344 3.616 3.960 0.001 0.000 0.280 59 G C 0.010 174.864 174.900 -0.078 0.000 1.029 59 G CA 0.581 45.640 45.100 -0.067 0.000 0.840 59 G HN 0.499 nan 8.290 nan 0.000 0.505 60 K N -1.892 118.463 120.400 -0.074 0.000 2.281 60 K HA 0.596 4.916 4.320 0.001 0.000 0.242 60 K C 0.589 177.123 176.600 -0.111 0.000 0.971 60 K CA -1.104 55.168 56.287 -0.024 0.000 0.834 60 K CB 1.197 33.735 32.500 0.063 0.000 1.181 60 K HN -0.007 nan 8.250 nan 0.000 0.435 61 Y N 0.423 120.750 120.300 0.045 0.000 2.176 61 Y HA 0.100 4.650 4.550 0.000 0.000 0.291 61 Y C 1.123 177.072 175.900 0.082 0.000 1.122 61 Y CA 1.078 59.203 58.100 0.041 0.000 1.128 61 Y CB 0.495 38.978 38.460 0.038 0.000 1.005 61 Y HN 0.777 nan 8.280 nan 0.000 0.509 62 G N -0.757 108.213 108.800 0.284 0.000 2.177 62 G HA2 0.492 4.452 3.960 0.001 0.000 0.202 62 G HA3 0.492 4.452 3.960 0.001 0.000 0.202 62 G C -1.738 173.385 174.900 0.372 0.000 1.581 62 G CA -0.448 44.835 45.100 0.306 0.000 0.983 62 G HN 0.433 nan 8.290 nan 0.000 0.689 63 A N 2.257 125.255 122.820 0.297 0.000 2.587 63 A HA 0.949 5.270 4.320 0.001 0.000 0.293 63 A C -0.308 177.098 177.584 -0.297 0.000 1.087 63 A CA -0.811 51.266 52.037 0.066 0.000 0.692 63 A CB 1.851 20.855 19.000 0.006 0.000 1.291 63 A HN 1.115 nan 8.150 nan 0.000 0.407 64 R N 1.213 121.224 120.500 -0.815 0.000 2.346 64 R HA 0.271 4.612 4.340 0.001 0.000 0.311 64 R C -0.992 175.021 176.300 -0.478 0.000 0.983 64 R CA -0.497 54.971 56.100 -1.055 0.000 0.880 64 R CB 0.824 30.138 30.300 -1.643 0.000 1.100 64 R HN 0.832 nan 8.270 nan 0.000 0.453 65 D N 3.447 123.654 120.400 -0.323 0.000 2.401 65 D HA 0.003 4.643 4.640 0.001 0.000 0.254 65 D C 0.714 176.914 176.300 -0.166 0.000 1.192 65 D CA 0.253 54.147 54.000 -0.177 0.000 0.885 65 D CB 1.503 42.238 40.800 -0.108 0.000 1.147 65 D HN 0.714 nan 8.370 nan 0.000 0.478 66 A N 4.134 126.880 122.820 -0.123 0.000 1.933 66 A HA -0.227 4.093 4.320 0.001 0.000 0.218 66 A C 1.789 179.334 177.584 -0.064 0.000 1.175 66 A CA 1.805 53.787 52.037 -0.092 0.000 0.628 66 A CB -0.164 18.801 19.000 -0.059 0.000 0.814 66 A HN 0.703 nan 8.150 nan 0.000 0.444 67 D N -0.784 119.585 120.400 -0.052 0.000 2.106 67 D HA -0.125 4.516 4.640 0.001 0.000 0.203 67 D C 2.220 178.499 176.300 -0.035 0.000 0.977 67 D CA 2.538 56.517 54.000 -0.035 0.000 0.844 67 D CB -0.268 40.516 40.800 -0.027 0.000 1.002 67 D HN 0.419 nan 8.370 nan 0.000 0.461 68 T N -2.812 111.718 114.554 -0.041 0.000 2.985 68 T HA 0.022 4.372 4.350 0.001 0.000 0.266 68 T C 0.842 175.524 174.700 -0.030 0.000 1.076 68 T CA 0.718 62.799 62.100 -0.032 0.000 1.135 68 T CB -0.021 68.829 68.868 -0.031 0.000 0.890 68 T HN 0.088 nan 8.240 nan 0.000 0.480 69 K N 0.470 120.828 120.400 -0.070 0.000 3.379 69 K HA -0.096 4.224 4.320 0.001 0.000 0.300 69 K C -0.324 176.237 176.600 -0.064 0.000 1.302 69 K CA 0.368 56.599 56.287 -0.094 0.000 0.877 69 K CB -2.716 29.771 32.500 -0.021 0.000 1.343 69 K HN 0.584 nan 8.250 nan 0.000 0.488 70 I N 0.684 121.228 120.570 -0.045 0.000 2.331 70 I HA 0.202 4.373 4.170 0.001 0.000 0.292 70 I C 0.617 176.773 176.117 0.064 0.000 0.998 70 I CA -0.734 60.627 61.300 0.103 0.000 1.267 70 I CB 0.495 38.525 38.000 0.049 0.000 1.386 70 I HN -0.035 nan 8.210 nan 0.000 0.476 71 W N 6.246 127.700 121.300 0.256 0.000 2.218 71 W HA 0.171 4.831 4.660 0.000 0.000 0.326 71 W C 0.524 177.158 176.519 0.192 0.000 1.276 71 W CA -0.020 57.421 57.345 0.160 0.000 1.210 71 W CB 0.463 29.948 29.460 0.041 0.000 1.143 71 W HN 0.529 nan 8.180 nan 0.000 0.563 72 N N 1.295 120.193 118.700 0.329 0.000 2.813 72 N HA 0.779 5.519 4.740 0.001 0.000 0.320 72 N C 0.605 176.239 175.510 0.207 0.000 1.315 72 N CA -0.023 53.160 53.050 0.221 0.000 0.871 72 N CB -0.172 38.387 38.487 0.120 0.000 1.241 72 N HN 0.681 nan 8.380 nan 0.000 0.602 73 G N -0.618 108.256 108.800 0.124 0.000 2.598 73 G HA2 -0.327 3.634 3.960 0.001 0.000 0.269 73 G HA3 -0.327 3.634 3.960 0.001 0.000 0.269 73 G C 0.671 175.598 174.900 0.045 0.000 1.289 73 G CA 0.665 45.807 45.100 0.071 0.000 0.926 73 G HN 0.676 nan 8.290 nan 0.000 0.567 74 M N -0.676 118.919 119.600 -0.008 0.000 2.159 74 M HA -0.095 4.385 4.480 0.001 0.000 0.263 74 M C 2.814 179.086 176.300 -0.047 0.000 1.063 74 M CA 1.949 57.223 55.300 -0.043 0.000 1.110 74 M CB -0.558 31.994 32.600 -0.080 0.000 1.374 74 M HN 0.372 nan 8.290 nan 0.000 0.411 75 V N 0.412 120.314 119.914 -0.020 0.000 2.332 75 V HA -0.230 3.890 4.120 0.001 0.000 0.248 75 V C 2.581 178.590 176.094 -0.141 0.000 1.055 75 V CA 2.257 64.479 62.300 -0.131 0.000 1.038 75 V CB -1.689 30.073 31.823 -0.103 0.000 0.651 75 V HN 0.641 nan 8.190 nan 0.000 0.450 76 G N -0.577 108.257 108.800 0.057 0.000 2.418 76 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 76 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 76 G C 1.432 176.380 174.900 0.080 0.000 1.158 76 G CA 0.758 45.939 45.100 0.135 0.000 0.771 76 G HN 0.585 nan 8.290 nan 0.000 0.545 77 E N 0.108 120.337 120.200 0.050 0.000 2.153 77 E HA -0.052 4.299 4.350 0.001 0.000 0.194 77 E C 2.520 179.094 176.600 -0.043 0.000 0.988 77 E CA 0.487 56.906 56.400 0.032 0.000 0.811 77 E CB -0.135 29.565 29.700 -0.001 0.000 0.746 77 E HN 0.434 nan 8.360 nan 0.000 0.466 78 L N 0.313 121.460 121.223 -0.126 0.000 2.068 78 L HA -0.116 4.225 4.340 0.001 0.000 0.204 78 L C 2.533 179.257 176.870 -0.243 0.000 1.076 78 L CA 0.502 55.233 54.840 -0.182 0.000 0.753 78 L CB -0.451 41.466 42.059 -0.236 0.000 0.910 78 L HN -0.016 nan 8.230 nan 0.000 0.439 79 V N -0.737 118.948 119.914 -0.381 0.000 2.324 79 V HA -0.309 3.812 4.120 0.001 0.000 0.250 79 V C 1.770 177.532 176.094 -0.552 0.000 1.060 79 V CA 1.860 63.819 62.300 -0.569 0.000 1.042 79 V CB -0.662 30.635 31.823 -0.876 0.000 0.650 79 V HN 0.381 nan 8.190 nan 0.000 0.450 80 Y N 0.070 120.350 120.300 -0.035 0.000 2.493 80 Y HA 0.478 5.029 4.550 0.001 0.000 0.275 80 Y C 1.773 177.657 175.900 -0.027 0.000 1.183 80 Y CA -0.107 57.984 58.100 -0.016 0.000 1.258 80 Y CB -0.266 38.199 38.460 0.008 0.000 1.108 80 Y HN 0.297 nan 8.280 nan 0.000 0.521 81 G N 0.344 109.157 108.800 0.021 0.000 2.176 81 G HA2 -0.303 3.658 3.960 0.001 0.000 0.252 81 G HA3 -0.303 3.658 3.960 0.001 0.000 0.252 81 G C 1.245 176.154 174.900 0.014 0.000 1.024 81 G CA 0.453 45.555 45.100 0.003 0.000 0.755 81 G HN 0.240 nan 8.290 nan 0.000 0.507 82 K N -0.496 119.920 120.400 0.026 0.000 2.361 82 K HA 0.530 4.850 4.320 0.001 0.000 0.196 82 K C 1.187 177.781 176.600 -0.010 0.000 1.039 82 K CA 1.199 57.498 56.287 0.019 0.000 1.001 82 K CB 0.435 32.960 32.500 0.042 0.000 0.795 82 K HN 1.116 nan 8.250 nan 0.000 0.495 83 A N 0.663 123.464 122.820 -0.032 0.000 2.515 83 A HA 0.460 4.781 4.320 0.001 0.000 0.296 83 A C -0.449 177.089 177.584 -0.077 0.000 1.094 83 A CA -0.635 51.371 52.037 -0.052 0.000 0.718 83 A CB 1.236 20.202 19.000 -0.058 0.000 1.307 83 A HN -0.077 nan 8.150 nan 0.000 0.408 84 D N -0.065 120.281 120.400 -0.091 0.000 2.355 84 D HA 0.215 4.855 4.640 0.001 0.000 0.206 84 D C 0.084 176.301 176.300 -0.139 0.000 1.010 84 D CA 1.156 55.084 54.000 -0.121 0.000 0.875 84 D CB 0.790 41.502 40.800 -0.148 0.000 0.966 84 D HN 0.481 nan 8.370 nan 0.000 0.512 85 I N -0.367 120.129 120.570 -0.124 0.000 2.828 85 I HA 0.421 4.591 4.170 0.001 0.000 0.295 85 I C -2.085 173.977 176.117 -0.091 0.000 1.459 85 I CA -0.803 60.428 61.300 -0.116 0.000 1.015 85 I CB 2.094 40.022 38.000 -0.121 0.000 1.345 85 I HN -0.199 nan 8.210 nan 0.000 0.449 86 A N 7.856 130.626 122.820 -0.085 0.000 2.304 86 A HA 0.789 5.110 4.320 0.001 0.000 0.314 86 A C -1.068 176.505 177.584 -0.019 0.000 1.187 86 A CA -0.433 51.565 52.037 -0.064 0.000 0.810 86 A CB 0.671 19.624 19.000 -0.079 0.000 1.183 86 A HN 0.551 nan 8.150 nan 0.000 0.487 87 I N 2.580 123.131 120.570 -0.032 0.000 2.437 87 I HA 0.616 4.786 4.170 0.001 0.000 0.279 87 I C 0.244 176.347 176.117 -0.023 0.000 1.028 87 I CA 0.047 61.333 61.300 -0.024 0.000 1.142 87 I CB 1.205 39.157 38.000 -0.080 0.000 1.266 87 I HN 0.817 nan 8.210 nan 0.000 0.461 88 A N 7.848 130.691 122.820 0.039 0.000 2.511 88 A HA 0.665 4.986 4.320 0.001 0.000 0.293 88 A C -2.796 174.715 177.584 -0.121 0.000 1.098 88 A CA -0.834 51.173 52.037 -0.050 0.000 0.643 88 A CB 1.191 20.125 19.000 -0.111 0.000 1.302 88 A HN 0.367 nan 8.150 nan 0.000 0.446 89 P HA 0.286 nan 4.420 nan 0.000 0.226 89 P C -0.812 175.958 177.300 -0.884 0.000 1.783 89 P CA 0.189 62.460 63.100 -1.381 0.000 0.980 89 P CB -0.420 30.256 31.700 -1.706 0.000 1.967 90 L N 2.004 123.033 121.223 -0.324 0.000 2.257 90 L HA 0.321 4.661 4.340 0.001 0.000 0.290 90 L C 0.090 177.032 176.870 0.120 0.000 1.044 90 L CA 0.116 54.995 54.840 0.065 0.000 0.810 90 L CB 0.784 42.987 42.059 0.240 0.000 1.193 90 L HN -0.049 nan 8.230 nan 0.000 0.425 91 T N 6.321 120.936 114.554 0.102 0.000 2.870 91 T HA 0.333 4.683 4.350 0.001 0.000 0.300 91 T C 0.549 175.103 174.700 -0.244 0.000 0.989 91 T CA -0.017 62.093 62.100 0.017 0.000 1.139 91 T CB 0.103 68.962 68.868 -0.015 0.000 0.920 91 T HN 0.403 nan 8.240 nan 0.000 0.537 92 I N 4.475 124.713 120.570 -0.554 0.000 2.505 92 I HA 0.213 4.384 4.170 0.001 0.000 0.287 92 I C 1.096 176.946 176.117 -0.444 0.000 1.104 92 I CA -0.001 60.694 61.300 -1.009 0.000 1.387 92 I CB 0.091 37.578 38.000 -0.855 0.000 1.404 92 I HN 0.726 nan 8.210 nan 0.000 0.528 93 T N 2.745 117.141 114.554 -0.262 0.000 2.883 93 T HA 0.319 4.669 4.350 0.001 0.000 0.296 93 T C 0.445 175.153 174.700 0.014 0.000 1.117 93 T CA -0.891 61.167 62.100 -0.071 0.000 1.006 93 T CB 1.809 70.685 68.868 0.014 0.000 1.191 93 T HN 0.356 nan 8.240 nan 0.000 0.508 94 L N 2.499 123.733 121.223 0.019 0.000 1.989 94 L HA -0.022 4.318 4.340 0.001 0.000 0.211 94 L C 2.693 179.615 176.870 0.087 0.000 1.071 94 L CA 2.633 57.498 54.840 0.041 0.000 0.749 94 L CB -0.932 41.141 42.059 0.023 0.000 0.890 94 L HN 0.791 nan 8.230 nan 0.000 0.431 95 V N -2.486 117.503 119.914 0.126 0.000 2.490 95 V HA -0.216 3.904 4.120 0.001 0.000 0.250 95 V C 2.553 178.777 176.094 0.217 0.000 1.061 95 V CA 1.885 64.316 62.300 0.219 0.000 1.064 95 V CB -1.089 30.914 31.823 0.301 0.000 0.670 95 V HN 0.469 nan 8.190 nan 0.000 0.461 96 R N 0.334 120.930 120.500 0.160 0.000 2.075 96 R HA -0.048 4.292 4.340 0.001 0.000 0.226 96 R C 2.398 178.695 176.300 -0.005 0.000 1.114 96 R CA 1.383 57.477 56.100 -0.010 0.000 0.972 96 R CB -0.352 30.081 30.300 0.221 0.000 0.869 96 R HN 0.564 nan 8.270 nan 0.000 0.437 97 E N 1.385 121.688 120.200 0.170 0.000 2.265 97 E HA -0.184 4.167 4.350 0.001 0.000 0.196 97 E C 1.163 177.773 176.600 0.017 0.000 0.996 97 E CA 1.260 57.751 56.400 0.152 0.000 0.832 97 E CB 0.103 29.897 29.700 0.157 0.000 0.756 97 E HN 0.322 nan 8.360 nan 0.000 0.491 98 E N -0.962 119.239 120.200 0.001 0.000 2.358 98 E HA -0.075 4.275 4.350 0.001 0.000 0.195 98 E C 1.589 178.143 176.600 -0.077 0.000 1.010 98 E CA 1.034 57.428 56.400 -0.011 0.000 0.856 98 E CB 0.432 30.159 29.700 0.044 0.000 0.795 98 E HN 0.368 nan 8.360 nan 0.000 0.504 99 V N -1.869 117.926 119.914 -0.198 0.000 3.562 99 V HA 0.286 4.407 4.120 0.001 0.000 0.270 99 V C 0.628 176.507 176.094 -0.359 0.000 1.418 99 V CA -0.364 61.750 62.300 -0.310 0.000 1.033 99 V CB -0.178 31.314 31.823 -0.552 0.000 0.820 99 V HN 0.111 nan 8.190 nan 0.000 0.441 100 I N -2.814 117.538 120.570 -0.363 0.000 3.174 100 I HA 0.765 4.935 4.170 0.001 0.000 0.313 100 I C -1.584 174.338 176.117 -0.326 0.000 1.155 100 I CA -0.805 60.263 61.300 -0.386 0.000 0.977 100 I CB 2.212 39.889 38.000 -0.537 0.000 1.248 100 I HN -0.204 nan 8.210 nan 0.000 0.453 101 D N 1.740 121.951 120.400 -0.314 0.000 2.181 101 D HA 0.577 5.218 4.640 0.001 0.000 0.248 101 D C -1.373 174.766 176.300 -0.268 0.000 1.020 101 D CA 0.253 54.139 54.000 -0.190 0.000 0.891 101 D CB 1.935 42.670 40.800 -0.108 0.000 1.187 101 D HN 0.301 nan 8.370 nan 0.000 0.443 102 F N 0.416 120.346 119.950 -0.032 0.000 2.532 102 F HA 0.254 4.781 4.527 0.000 0.000 0.321 102 F C 0.967 176.775 175.800 0.013 0.000 1.089 102 F CA -0.807 57.189 58.000 -0.006 0.000 0.926 102 F CB 1.604 40.596 39.000 -0.013 0.000 1.168 102 F HN 0.141 nan 8.300 nan 0.000 0.459 103 S N 2.356 118.223 115.700 0.278 0.000 2.634 103 S HA 0.422 4.893 4.470 0.001 0.000 0.261 103 S C -0.085 174.608 174.600 0.156 0.000 1.271 103 S CA -1.001 57.308 58.200 0.181 0.000 0.985 103 S CB 0.659 63.972 63.200 0.189 0.000 0.968 103 S HN 0.398 nan 8.310 nan 0.000 0.568 104 K N 1.962 122.425 120.400 0.104 0.000 2.380 104 K HA 0.257 4.577 4.320 0.001 0.000 0.267 104 K C -2.290 174.355 176.600 0.073 0.000 0.990 104 K CA -1.754 54.568 56.287 0.058 0.000 0.946 104 K CB -0.333 32.193 32.500 0.044 0.000 0.937 104 K HN 0.551 nan 8.250 nan 0.000 0.491 105 P HA -0.060 nan 4.420 nan 0.000 0.266 105 P C 0.071 177.397 177.300 0.043 0.000 1.195 105 P CA 0.262 63.320 63.100 -0.069 0.000 0.768 105 P CB 0.115 31.715 31.700 -0.167 0.000 0.838 106 F N 0.654 120.658 119.950 0.090 0.000 2.678 106 F HA 0.553 5.080 4.527 0.000 0.000 0.305 106 F C 0.441 176.322 175.800 0.135 0.000 1.090 106 F CA -0.561 57.516 58.000 0.129 0.000 1.272 106 F CB 0.258 39.374 39.000 0.195 0.000 1.060 106 F HN 0.109 nan 8.300 nan 0.000 0.576 107 M N 0.659 120.137 119.600 -0.204 0.000 2.365 107 M HA 0.460 4.940 4.480 0.001 0.000 0.288 107 M C -1.600 174.466 176.300 -0.390 0.000 1.152 107 M CA -0.260 54.919 55.300 -0.203 0.000 0.948 107 M CB 2.121 34.639 32.600 -0.137 0.000 1.729 107 M HN -0.091 nan 8.290 nan 0.000 0.487 108 S N 5.275 120.794 115.700 -0.302 0.000 2.509 108 S HA 0.904 5.374 4.470 0.001 0.000 0.297 108 S C -0.972 173.416 174.600 -0.353 0.000 1.118 108 S CA -0.796 57.214 58.200 -0.316 0.000 1.074 108 S CB 1.438 64.519 63.200 -0.200 0.000 1.038 108 S HN 0.586 nan 8.310 nan 0.000 0.498 109 L N -0.437 120.555 121.223 -0.385 0.000 2.947 109 L HA 1.026 5.366 4.340 0.001 0.000 0.272 109 L C -0.431 176.262 176.870 -0.295 0.000 1.071 109 L CA -0.813 53.824 54.840 -0.338 0.000 0.987 109 L CB 0.869 42.662 42.059 -0.443 0.000 1.577 109 L HN 0.794 nan 8.230 nan 0.000 0.373 110 G N -0.330 108.318 108.800 -0.252 0.000 2.677 110 G HA2 0.592 4.553 3.960 0.001 0.000 0.291 110 G HA3 0.592 4.553 3.960 0.001 0.000 0.291 110 G C -1.366 173.379 174.900 -0.258 0.000 1.435 110 G CA -0.817 44.123 45.100 -0.266 0.000 0.826 110 G HN 0.623 nan 8.290 nan 0.000 0.491 111 I N 1.462 121.817 120.570 -0.359 0.000 2.692 111 I HA 0.348 4.518 4.170 0.001 0.000 0.284 111 I C 0.887 176.875 176.117 -0.215 0.000 1.159 111 I CA 0.310 61.411 61.300 -0.331 0.000 1.423 111 I CB 1.217 38.881 38.000 -0.560 0.000 1.380 111 I HN 0.631 nan 8.210 nan 0.000 0.580 112 S N 6.070 121.693 115.700 -0.129 0.000 2.685 112 S HA 0.696 5.166 4.470 0.001 0.000 0.282 112 S C -0.794 173.781 174.600 -0.042 0.000 1.159 112 S CA -0.969 57.191 58.200 -0.066 0.000 0.833 112 S CB 1.790 64.970 63.200 -0.032 0.000 1.151 112 S HN 0.399 nan 8.310 nan 0.000 0.485 113 I N 1.473 122.034 120.570 -0.015 0.000 2.354 113 I HA 0.406 4.576 4.170 0.001 0.000 0.292 113 I C -0.377 175.752 176.117 0.021 0.000 0.989 113 I CA -0.480 60.812 61.300 -0.012 0.000 1.188 113 I CB 1.704 39.692 38.000 -0.020 0.000 1.342 113 I HN 0.622 nan 8.210 nan 0.000 0.457 114 M N 8.567 128.196 119.600 0.048 0.000 2.205 114 M HA 0.616 5.096 4.480 0.001 0.000 0.344 114 M C -1.094 175.258 176.300 0.087 0.000 1.085 114 M CA -0.525 54.834 55.300 0.099 0.000 1.001 114 M CB 1.242 33.956 32.600 0.190 0.000 1.626 114 M HN 0.609 nan 8.290 nan 0.000 0.442 115 I N 0.957 121.570 120.570 0.071 0.000 2.892 115 I HA 0.600 4.770 4.170 0.001 0.000 0.306 115 I C -1.036 175.124 176.117 0.071 0.000 1.078 115 I CA -1.134 60.202 61.300 0.060 0.000 1.032 115 I CB 1.955 39.975 38.000 0.033 0.000 1.229 115 I HN 0.669 nan 8.210 nan 0.000 0.435 116 K N 2.940 123.383 120.400 0.072 0.000 2.270 116 K HA 0.270 4.590 4.320 0.001 0.000 0.276 116 K C -0.362 176.268 176.600 0.049 0.000 1.023 116 K CA -0.465 55.861 56.287 0.066 0.000 0.955 116 K CB 0.790 33.331 32.500 0.069 0.000 0.975 116 K HN 0.575 nan 8.250 nan 0.000 0.471 117 K N 1.694 122.120 120.400 0.043 0.000 2.530 117 K HA -0.083 4.237 4.320 0.001 0.000 0.280 117 K C 0.772 177.389 176.600 0.029 0.000 1.004 117 K CA 1.273 57.581 56.287 0.034 0.000 1.071 117 K CB 0.209 32.727 32.500 0.030 0.000 0.876 117 K HN 0.969 nan 8.250 nan 0.000 0.487 118 G N 1.715 110.530 108.800 0.025 0.000 2.213 118 G HA2 -0.296 3.665 3.960 0.001 0.000 0.236 118 G HA3 -0.296 3.665 3.960 0.001 0.000 0.236 118 G C 0.299 175.211 174.900 0.020 0.000 0.991 118 G CA 0.276 45.389 45.100 0.021 0.000 0.629 118 G HN 0.751 nan 8.290 nan 0.000 0.517 119 T N 0.357 114.924 114.554 0.023 0.000 2.901 119 T HA 0.523 4.873 4.350 0.001 0.000 0.301 119 T C -1.605 173.101 174.700 0.010 0.000 1.012 119 T CA -0.665 61.447 62.100 0.020 0.000 1.135 119 T CB 1.361 70.245 68.868 0.026 0.000 0.936 119 T HN 0.018 nan 8.240 nan 0.000 0.539 120 P HA 0.281 nan 4.420 nan 0.000 0.246 120 P C -0.898 176.395 177.300 -0.012 0.000 1.675 120 P CA -0.009 63.089 63.100 -0.002 0.000 0.908 120 P CB -0.494 31.205 31.700 -0.002 0.000 1.890 121 I N 0.876 121.438 120.570 -0.013 0.000 2.533 121 I HA 0.226 4.397 4.170 0.001 0.000 0.290 121 I C 0.905 177.011 176.117 -0.019 0.000 1.056 121 I CA -0.397 60.886 61.300 -0.028 0.000 1.057 121 I CB 2.576 40.549 38.000 -0.045 0.000 1.240 121 I HN -0.004 nan 8.210 nan 0.000 0.423 122 E N 2.984 123.172 120.200 -0.020 0.000 2.508 122 E HA 0.146 4.496 4.350 0.001 0.000 0.217 122 E C -0.111 176.484 176.600 -0.008 0.000 0.896 122 E CA 0.425 56.819 56.400 -0.010 0.000 1.118 122 E CB 1.108 30.804 29.700 -0.007 0.000 1.133 122 E HN 0.753 nan 8.360 nan 0.000 0.526 123 S N -2.090 113.600 115.700 -0.016 0.000 2.636 123 S HA 0.613 5.083 4.470 0.001 0.000 0.268 123 S C 0.846 175.439 174.600 -0.012 0.000 1.159 123 S CA -0.178 58.022 58.200 0.000 0.000 0.815 123 S CB 0.923 64.130 63.200 0.012 0.000 1.130 123 S HN -0.055 nan 8.310 nan 0.000 0.471 124 A N 0.636 123.485 122.820 0.049 0.000 1.933 124 A HA -0.031 4.290 4.320 0.001 0.000 0.218 124 A C 1.959 179.557 177.584 0.023 0.000 1.175 124 A CA 2.266 54.349 52.037 0.078 0.000 0.628 124 A CB -1.368 17.838 19.000 0.342 0.000 0.814 124 A HN 0.991 nan 8.150 nan 0.000 0.444 125 E N 0.768 120.984 120.200 0.027 0.000 2.070 125 E HA -0.236 4.115 4.350 0.001 0.000 0.197 125 E C 1.367 177.947 176.600 -0.034 0.000 1.004 125 E CA 1.965 58.360 56.400 -0.008 0.000 0.805 125 E CB -0.319 29.373 29.700 -0.014 0.000 0.744 125 E HN 0.548 nan 8.360 nan 0.000 0.451 126 D N -0.275 120.098 120.400 -0.045 0.000 2.178 126 D HA -0.141 4.499 4.640 0.001 0.000 0.201 126 D C 2.040 178.278 176.300 -0.104 0.000 0.980 126 D CA 0.863 54.828 54.000 -0.060 0.000 0.842 126 D CB -0.168 40.602 40.800 -0.051 0.000 0.948 126 D HN 0.281 nan 8.370 nan 0.000 0.472 127 L N 0.833 121.947 121.223 -0.181 0.000 2.072 127 L HA -0.123 4.218 4.340 0.001 0.000 0.205 127 L C 2.392 179.107 176.870 -0.257 0.000 1.079 127 L CA 1.238 55.863 54.840 -0.358 0.000 0.752 127 L CB -0.444 41.154 42.059 -0.769 0.000 0.906 127 L HN 0.044 nan 8.230 nan 0.000 0.436 128 S N -0.958 114.656 115.700 -0.142 0.000 2.547 128 S HA -0.120 4.351 4.470 0.001 0.000 0.235 128 S C 1.566 176.165 174.600 -0.001 0.000 0.980 128 S CA 0.659 58.860 58.200 0.001 0.000 0.941 128 S CB -0.229 63.008 63.200 0.062 0.000 0.763 128 S HN 0.375 nan 8.310 nan 0.000 0.532 129 K N 0.546 120.927 120.400 -0.032 0.000 2.372 129 K HA 0.178 4.498 4.320 0.001 0.000 0.200 129 K C 0.030 176.611 176.600 -0.030 0.000 1.022 129 K CA -0.058 56.215 56.287 -0.023 0.000 1.125 129 K CB 0.409 32.895 32.500 -0.023 0.000 0.855 129 K HN 0.658 nan 8.250 nan 0.000 0.524 130 Q N -1.767 118.006 119.800 -0.045 0.000 2.511 130 Q HA 0.253 4.594 4.340 0.001 0.000 0.289 130 Q C 0.163 176.116 176.000 -0.079 0.000 1.021 130 Q CA -0.876 54.899 55.803 -0.047 0.000 0.785 130 Q CB 1.165 29.879 28.738 -0.039 0.000 1.472 130 Q HN -0.032 nan 8.270 nan 0.000 0.411 131 T N -3.930 110.579 114.554 -0.074 0.000 3.016 131 T HA 0.240 4.591 4.350 0.001 0.000 0.271 131 T C 0.400 175.067 174.700 -0.055 0.000 0.968 131 T CA 0.206 62.238 62.100 -0.114 0.000 0.891 131 T CB 0.088 68.910 68.868 -0.077 0.000 1.149 131 T HN 0.443 nan 8.240 nan 0.000 0.524 132 E N 1.771 121.957 120.200 -0.023 0.000 2.110 132 E HA 0.167 4.517 4.350 0.001 0.000 0.193 132 E C 0.335 176.949 176.600 0.024 0.000 0.988 132 E CA 0.807 57.209 56.400 0.003 0.000 0.804 132 E CB -0.191 29.511 29.700 0.004 0.000 0.745 132 E HN 0.658 nan 8.360 nan 0.000 0.458 133 I N 1.045 121.631 120.570 0.027 0.000 2.312 133 I HA 0.324 4.494 4.170 0.001 0.000 0.290 133 I C -0.045 176.147 176.117 0.126 0.000 1.008 133 I CA -1.002 60.342 61.300 0.072 0.000 1.226 133 I CB 1.329 39.361 38.000 0.053 0.000 1.371 133 I HN -0.049 nan 8.210 nan 0.000 0.468 134 A N 7.034 129.952 122.820 0.164 0.000 2.304 134 A HA 0.705 5.026 4.320 0.001 0.000 0.271 134 A C -0.910 176.786 177.584 0.186 0.000 1.091 134 A CA -0.013 52.147 52.037 0.204 0.000 0.812 134 A CB 0.423 19.598 19.000 0.292 0.000 1.056 134 A HN 0.718 nan 8.150 nan 0.000 0.489 135 Y N -1.927 118.421 120.300 0.080 0.000 2.558 135 Y HA 0.731 5.281 4.550 0.000 0.000 0.333 135 Y C -0.021 175.836 175.900 -0.072 0.000 1.125 135 Y CA -0.557 57.397 58.100 -0.243 0.000 1.039 135 Y CB 0.659 39.004 38.460 -0.192 0.000 1.331 135 Y HN 1.084 nan 8.280 nan 0.000 0.456 136 G N 0.128 108.928 108.800 0.001 0.000 2.782 136 G HA2 0.696 4.657 3.960 0.001 0.000 0.304 136 G HA3 0.696 4.657 3.960 0.001 0.000 0.304 136 G C -1.187 173.873 174.900 0.266 0.000 1.315 136 G CA -0.404 44.733 45.100 0.061 0.000 0.791 136 G HN 1.256 nan 8.290 nan 0.000 0.519 137 T N -2.772 112.062 114.554 0.468 0.000 2.778 137 T HA 0.649 5.000 4.350 0.001 0.000 0.293 137 T C -0.913 174.161 174.700 0.623 0.000 1.144 137 T CA -0.604 61.757 62.100 0.435 0.000 1.010 137 T CB 1.448 70.551 68.868 0.392 0.000 1.325 137 T HN 0.955 nan 8.240 nan 0.000 0.515 138 L N 1.326 122.807 121.223 0.430 0.000 2.452 138 L HA 0.529 4.869 4.340 0.001 0.000 0.267 138 L C -0.266 176.760 176.870 0.259 0.000 1.188 138 L CA 0.228 55.300 54.840 0.386 0.000 0.821 138 L CB 0.171 42.403 42.059 0.288 0.000 1.102 138 L HN 0.700 nan 8.230 nan 0.000 0.470 139 D N 1.248 121.770 120.400 0.204 0.000 2.283 139 D HA 0.331 4.972 4.640 0.001 0.000 0.248 139 D C 0.172 176.526 176.300 0.089 0.000 1.072 139 D CA 0.477 54.521 54.000 0.073 0.000 0.929 139 D CB 1.271 42.113 40.800 0.070 0.000 1.182 139 D HN 0.655 nan 8.370 nan 0.000 0.433 140 S N -0.440 115.282 115.700 0.037 0.000 3.641 140 S HA -0.085 4.386 4.470 0.001 0.000 0.346 140 S C 0.386 175.063 174.600 0.129 0.000 1.074 140 S CA 0.675 58.919 58.200 0.072 0.000 1.026 140 S CB -1.491 61.765 63.200 0.094 0.000 0.908 140 S HN 0.719 nan 8.310 nan 0.000 0.479 141 G N 0.550 109.407 108.800 0.095 0.000 2.818 141 G HA2 0.656 4.616 3.960 0.001 0.000 0.286 141 G HA3 0.656 4.616 3.960 0.001 0.000 0.286 141 G C 0.586 175.517 174.900 0.050 0.000 1.364 141 G CA 0.023 45.174 45.100 0.084 0.000 0.938 141 G HN 0.666 nan 8.290 nan 0.000 0.490 142 S N -1.266 114.445 115.700 0.018 0.000 2.428 142 S HA -0.090 4.380 4.470 0.001 0.000 0.230 142 S C 1.993 176.600 174.600 0.011 0.000 1.014 142 S CA 2.035 60.242 58.200 0.013 0.000 0.957 142 S CB -0.401 62.788 63.200 -0.018 0.000 0.784 142 S HN 0.447 nan 8.310 nan 0.000 0.499 143 T N 2.232 116.791 114.554 0.008 0.000 2.777 143 T HA -0.009 4.341 4.350 0.001 0.000 0.266 143 T C 1.749 176.592 174.700 0.238 0.000 1.040 143 T CA 1.544 63.683 62.100 0.065 0.000 1.141 143 T CB -0.275 68.627 68.868 0.056 0.000 0.868 143 T HN 0.567 nan 8.240 nan 0.000 0.444 144 K N 0.886 121.400 120.400 0.191 0.000 2.097 144 K HA -0.151 4.169 4.320 0.001 0.000 0.205 144 K C 2.298 178.892 176.600 -0.011 0.000 1.050 144 K CA 1.479 57.883 56.287 0.197 0.000 0.938 144 K CB -0.038 32.491 32.500 0.048 0.000 0.718 144 K HN 0.193 nan 8.250 nan 0.000 0.442 145 E N 0.118 120.291 120.200 -0.045 0.000 2.150 145 E HA -0.193 4.158 4.350 0.001 0.000 0.193 145 E C 1.621 178.115 176.600 -0.176 0.000 0.985 145 E CA 1.084 57.400 56.400 -0.141 0.000 0.814 145 E CB -0.346 29.319 29.700 -0.058 0.000 0.752 145 E HN 0.378 nan 8.360 nan 0.000 0.466 146 F N -0.119 119.687 119.950 -0.239 0.000 2.069 146 F HA -0.180 4.347 4.527 0.001 0.000 0.298 146 F C 1.603 177.147 175.800 -0.426 0.000 1.113 146 F CA 1.714 59.497 58.000 -0.362 0.000 1.214 146 F CB -0.471 38.224 39.000 -0.508 0.000 0.978 146 F HN 0.062 nan 8.300 nan 0.000 0.474 147 F N 0.567 120.397 119.950 -0.200 0.000 2.186 147 F HA -0.050 4.478 4.527 0.001 0.000 0.299 147 F C 2.692 178.067 175.800 -0.708 0.000 1.090 147 F CA 1.619 59.477 58.000 -0.237 0.000 1.307 147 F CB -0.893 38.243 39.000 0.227 0.000 1.019 147 F HN -0.086 nan 8.300 nan 0.000 0.489 148 R N 0.475 120.324 120.500 -1.085 0.000 2.096 148 R HA -0.118 4.222 4.340 0.001 0.000 0.235 148 R C 2.078 177.901 176.300 -0.795 0.000 1.127 148 R CA 1.319 56.374 56.100 -1.742 0.000 0.968 148 R CB -0.146 29.418 30.300 -1.227 0.000 0.861 148 R HN 0.102 nan 8.270 nan 0.000 0.440 149 R N 0.463 120.647 120.500 -0.528 0.000 2.393 149 R HA 0.120 4.461 4.340 0.001 0.000 0.244 149 R C -0.433 175.678 176.300 -0.315 0.000 0.920 149 R CA -0.001 55.897 56.100 -0.336 0.000 1.076 149 R CB 0.464 30.608 30.300 -0.260 0.000 1.119 149 R HN 0.028 nan 8.270 nan 0.000 0.524 150 S N 0.957 116.429 115.700 -0.380 0.000 2.523 150 S HA 0.102 4.573 4.470 0.001 0.000 0.275 150 S C 0.873 175.419 174.600 -0.091 0.000 1.281 150 S CA -0.465 57.551 58.200 -0.307 0.000 1.050 150 S CB 1.011 63.965 63.200 -0.410 0.000 0.937 150 S HN 0.325 nan 8.310 nan 0.000 0.492 151 K N 4.849 125.210 120.400 -0.066 0.000 2.353 151 K HA 0.292 4.612 4.320 0.001 0.000 0.195 151 K C 0.689 177.285 176.600 -0.007 0.000 1.031 151 K CA -0.094 56.183 56.287 -0.017 0.000 1.079 151 K CB 0.082 32.567 32.500 -0.025 0.000 0.857 151 K HN 0.526 nan 8.250 nan 0.000 0.535 152 I N 2.140 122.702 120.570 -0.014 0.000 2.517 152 I HA 0.155 4.325 4.170 0.001 0.000 0.285 152 I C 1.127 177.193 176.117 -0.085 0.000 1.106 152 I CA 0.260 61.519 61.300 -0.070 0.000 1.402 152 I CB 0.432 38.356 38.000 -0.126 0.000 1.399 152 I HN 0.349 nan 8.210 nan 0.000 0.535 153 A N 7.529 130.305 122.820 -0.074 0.000 1.883 153 A HA -0.275 4.046 4.320 0.001 0.000 0.232 153 A C 2.060 179.628 177.584 -0.026 0.000 1.671 153 A CA 3.118 55.131 52.037 -0.040 0.000 0.748 153 A CB -1.319 17.650 19.000 -0.052 0.000 0.850 153 A HN 0.715 nan 8.150 nan 0.000 0.488 154 V N -1.172 118.660 119.914 -0.137 0.000 2.282 154 V HA -0.284 3.836 4.120 0.001 0.000 0.249 154 V C 2.402 178.591 176.094 0.159 0.000 1.057 154 V CA 2.454 64.707 62.300 -0.078 0.000 1.032 154 V CB -1.058 30.624 31.823 -0.236 0.000 0.645 154 V HN 0.562 nan 8.190 nan 0.000 0.447 155 F N 0.108 120.183 119.950 0.208 0.000 2.259 155 F HA -0.072 4.455 4.527 0.001 0.000 0.298 155 F C 2.371 178.386 175.800 0.357 0.000 1.088 155 F CA 0.997 59.207 58.000 0.349 0.000 1.358 155 F CB -1.036 38.073 39.000 0.181 0.000 1.040 155 F HN 0.259 nan 8.300 nan 0.000 0.505 156 D N 0.769 121.389 120.400 0.367 0.000 2.117 156 D HA -0.162 4.478 4.640 0.001 0.000 0.198 156 D C 1.927 178.428 176.300 0.335 0.000 0.982 156 D CA 1.143 55.332 54.000 0.315 0.000 0.828 156 D CB 0.107 41.013 40.800 0.177 0.000 0.967 156 D HN 0.249 nan 8.370 nan 0.000 0.464 157 K N -0.195 120.360 120.400 0.259 0.000 2.057 157 K HA -0.112 4.209 4.320 0.001 0.000 0.207 157 K C 2.449 179.230 176.600 0.301 0.000 1.049 157 K CA 1.036 57.457 56.287 0.223 0.000 0.931 157 K CB -0.089 32.505 32.500 0.157 0.000 0.714 157 K HN 0.229 nan 8.250 nan 0.000 0.440 158 M N -0.215 119.624 119.600 0.397 0.000 2.086 158 M HA -0.214 4.266 4.480 0.001 0.000 0.261 158 M C 2.149 178.711 176.300 0.437 0.000 1.067 158 M CA 1.577 57.167 55.300 0.484 0.000 1.116 158 M CB -0.394 32.510 32.600 0.508 0.000 1.348 158 M HN 0.428 nan 8.290 nan 0.000 0.407 159 W N 1.125 122.595 121.300 0.284 0.000 2.358 159 W HA -0.199 4.462 4.660 0.001 0.000 0.303 159 W C 1.704 178.310 176.519 0.145 0.000 1.208 159 W CA 1.756 59.234 57.345 0.221 0.000 1.274 159 W CB -0.344 29.274 29.460 0.263 0.000 1.138 159 W HN 0.176 nan 8.180 nan 0.000 0.515 160 T N 0.493 115.081 114.554 0.058 0.000 2.720 160 T HA -0.325 4.025 4.350 0.001 0.000 0.268 160 T C 1.334 175.941 174.700 -0.155 0.000 1.037 160 T CA 2.129 64.172 62.100 -0.096 0.000 1.144 160 T CB -0.936 67.968 68.868 0.061 0.000 0.864 160 T HN 0.390 nan 8.240 nan 0.000 0.444 161 Y N 1.635 121.854 120.300 -0.136 0.000 2.133 161 Y HA -0.063 4.488 4.550 0.000 0.000 0.287 161 Y C 2.259 177.961 175.900 -0.330 0.000 1.134 161 Y CA 1.263 59.247 58.100 -0.193 0.000 1.133 161 Y CB -0.530 37.840 38.460 -0.150 0.000 0.987 161 Y HN 0.116 nan 8.280 nan 0.000 0.502 162 M N 0.176 119.299 119.600 -0.794 0.000 2.117 162 M HA -0.191 4.290 4.480 0.001 0.000 0.262 162 M C 2.470 178.298 176.300 -0.786 0.000 1.065 162 M CA 2.026 56.741 55.300 -0.976 0.000 1.114 162 M CB -0.536 31.754 32.600 -0.517 0.000 1.361 162 M HN 0.249 nan 8.290 nan 0.000 0.408 163 R N 0.234 120.244 120.500 -0.816 0.000 2.139 163 R HA -0.130 4.210 4.340 0.001 0.000 0.243 163 R C 1.317 177.376 176.300 -0.402 0.000 1.145 163 R CA 1.876 57.522 56.100 -0.756 0.000 0.976 163 R CB -0.029 29.553 30.300 -1.198 0.000 0.866 163 R HN 0.266 nan 8.270 nan 0.000 0.449 164 S N -0.232 115.218 115.700 -0.417 0.000 2.523 164 S HA 0.295 4.766 4.470 0.001 0.000 0.217 164 S C 0.243 174.662 174.600 -0.302 0.000 0.996 164 S CA 0.012 58.044 58.200 -0.279 0.000 0.921 164 S CB 0.942 64.018 63.200 -0.206 0.000 0.829 164 S HN 0.491 nan 8.310 nan 0.000 0.495 165 A N 1.977 124.499 122.820 -0.498 0.000 2.587 165 A HA 0.302 4.622 4.320 0.001 0.000 0.233 165 A C 0.254 177.667 177.584 -0.284 0.000 1.049 165 A CA 0.518 52.251 52.037 -0.506 0.000 0.754 165 A CB 0.005 18.493 19.000 -0.853 0.000 0.977 165 A HN 0.277 nan 8.150 nan 0.000 0.509 166 E N 1.749 121.838 120.200 -0.184 0.000 2.287 166 E HA 0.583 4.933 4.350 0.001 0.000 0.274 166 E C -2.518 174.035 176.600 -0.078 0.000 0.896 166 E CA -1.198 55.134 56.400 -0.113 0.000 0.788 166 E CB 0.826 30.477 29.700 -0.082 0.000 1.244 166 E HN 0.614 nan 8.360 nan 0.000 0.408 167 P HA 0.172 nan 4.420 nan 0.000 0.271 167 P C -0.696 176.535 177.300 -0.115 0.000 1.244 167 P CA -0.579 62.475 63.100 -0.076 0.000 0.793 167 P CB 0.590 32.252 31.700 -0.063 0.000 0.984 168 S N -0.265 115.379 115.700 -0.093 0.000 2.552 168 S HA 0.041 4.512 4.470 0.001 0.000 0.289 168 S C 1.042 175.539 174.600 -0.172 0.000 1.304 168 S CA -0.344 57.788 58.200 -0.113 0.000 1.063 168 S CB -0.086 63.125 63.200 0.019 0.000 0.848 168 S HN 0.317 nan 8.310 nan 0.000 0.499 169 V N 3.305 122.998 119.914 -0.368 0.000 3.649 169 V HA 0.416 4.537 4.120 0.001 0.000 0.275 169 V C 0.117 176.109 176.094 -0.171 0.000 1.281 169 V CA -0.112 62.029 62.300 -0.265 0.000 1.143 169 V CB -1.121 30.462 31.823 -0.399 0.000 0.892 169 V HN 0.616 nan 8.190 nan 0.000 0.441 170 F N 1.890 121.894 119.950 0.089 0.000 2.384 170 F HA 0.681 5.208 4.527 0.001 0.000 0.338 170 F C 0.328 176.196 175.800 0.113 0.000 1.103 170 F CA -0.957 57.129 58.000 0.144 0.000 1.157 170 F CB 1.496 40.564 39.000 0.113 0.000 1.167 170 F HN 0.035 nan 8.300 nan 0.000 0.529 171 V N 1.157 121.291 119.914 0.366 0.000 2.919 171 V HA 0.607 4.727 4.120 0.001 0.000 0.316 171 V C 0.785 176.997 176.094 0.197 0.000 1.077 171 V CA -1.008 61.411 62.300 0.199 0.000 0.977 171 V CB 2.136 34.019 31.823 0.099 0.000 1.039 171 V HN 0.751 nan 8.190 nan 0.000 0.441 172 R N 0.889 121.465 120.500 0.126 0.000 2.119 172 R HA 0.147 4.488 4.340 0.001 0.000 0.222 172 R C 0.827 177.209 176.300 0.136 0.000 1.088 172 R CA 1.437 57.607 56.100 0.117 0.000 0.984 172 R CB 0.007 30.351 30.300 0.074 0.000 0.884 172 R HN 1.033 nan 8.270 nan 0.000 0.447 173 T N -4.962 109.668 114.554 0.127 0.000 2.864 173 T HA 0.249 4.600 4.350 0.001 0.000 0.299 173 T C 0.883 175.677 174.700 0.157 0.000 1.166 173 T CA -0.689 61.501 62.100 0.149 0.000 1.007 173 T CB 1.985 70.910 68.868 0.095 0.000 1.219 173 T HN -0.163 nan 8.240 nan 0.000 0.506 174 T N 1.240 115.923 114.554 0.215 0.000 2.746 174 T HA -0.051 4.299 4.350 0.001 0.000 0.267 174 T C 2.401 177.156 174.700 0.091 0.000 1.039 174 T CA 1.740 63.986 62.100 0.244 0.000 1.142 174 T CB -0.854 68.187 68.868 0.289 0.000 0.866 174 T HN 0.854 nan 8.240 nan 0.000 0.444 175 A N 1.369 124.238 122.820 0.082 0.000 1.917 175 A HA -0.207 4.113 4.320 0.001 0.000 0.219 175 A C 2.210 179.781 177.584 -0.022 0.000 1.182 175 A CA 2.075 54.136 52.037 0.040 0.000 0.633 175 A CB -0.654 18.373 19.000 0.046 0.000 0.819 175 A HN 0.633 nan 8.150 nan 0.000 0.448 176 E N -0.745 119.434 120.200 -0.036 0.000 2.106 176 E HA -0.101 4.250 4.350 0.001 0.000 0.192 176 E C 2.040 178.528 176.600 -0.187 0.000 0.984 176 E CA 0.934 57.288 56.400 -0.078 0.000 0.806 176 E CB -0.367 29.309 29.700 -0.040 0.000 0.750 176 E HN 0.537 nan 8.360 nan 0.000 0.458 177 G N 0.306 108.896 108.800 -0.349 0.000 2.403 177 G HA2 -0.180 3.780 3.960 0.001 0.000 0.216 177 G HA3 -0.180 3.780 3.960 0.001 0.000 0.216 177 G C 1.615 176.221 174.900 -0.490 0.000 1.154 177 G CA 0.739 45.364 45.100 -0.791 0.000 0.784 177 G HN 0.205 nan 8.290 nan 0.000 0.538 178 V N 1.514 121.268 119.914 -0.267 0.000 2.358 178 V HA -0.074 4.046 4.120 0.001 0.000 0.246 178 V C 3.299 179.387 176.094 -0.011 0.000 1.047 178 V CA 1.850 64.130 62.300 -0.034 0.000 1.035 178 V CB -0.764 31.087 31.823 0.046 0.000 0.658 178 V HN 0.445 nan 8.190 nan 0.000 0.452 179 A N 0.115 122.909 122.820 -0.042 0.000 1.933 179 A HA -0.266 4.054 4.320 0.001 0.000 0.218 179 A C 2.397 179.955 177.584 -0.043 0.000 1.175 179 A CA 2.134 54.153 52.037 -0.031 0.000 0.628 179 A CB -0.559 18.418 19.000 -0.039 0.000 0.814 179 A HN 0.489 nan 8.150 nan 0.000 0.444 180 R N -0.510 119.931 120.500 -0.098 0.000 2.081 180 R HA -0.085 4.255 4.340 0.001 0.000 0.235 180 R C 1.929 178.234 176.300 0.007 0.000 1.131 180 R CA 1.669 57.673 56.100 -0.160 0.000 0.960 180 R CB -0.390 29.642 30.300 -0.446 0.000 0.856 180 R HN 0.301 nan 8.270 nan 0.000 0.436 181 V N 0.899 120.912 119.914 0.165 0.000 2.295 181 V HA -0.241 3.879 4.120 0.001 0.000 0.246 181 V C 2.353 178.527 176.094 0.133 0.000 1.049 181 V CA 1.998 64.453 62.300 0.257 0.000 1.024 181 V CB -0.499 31.466 31.823 0.237 0.000 0.648 181 V HN 0.375 nan 8.190 nan 0.000 0.447 182 R N 0.645 121.193 120.500 0.080 0.000 2.120 182 R HA -0.137 4.204 4.340 0.001 0.000 0.234 182 R C 2.059 178.382 176.300 0.038 0.000 1.123 182 R CA 1.509 57.641 56.100 0.053 0.000 0.975 182 R CB -0.180 30.142 30.300 0.037 0.000 0.866 182 R HN 0.669 nan 8.270 nan 0.000 0.446 183 K N -0.995 119.419 120.400 0.024 0.000 2.372 183 K HA 0.225 4.545 4.320 0.001 0.000 0.200 183 K C 0.735 177.345 176.600 0.017 0.000 1.022 183 K CA 0.222 56.516 56.287 0.012 0.000 1.125 183 K CB 0.851 33.347 32.500 -0.007 0.000 0.855 183 K HN -0.191 nan 8.250 nan 0.000 0.524 184 S N 1.783 117.508 115.700 0.042 0.000 2.605 184 S HA 0.063 4.534 4.470 0.001 0.000 0.217 184 S C 0.163 174.801 174.600 0.064 0.000 0.958 184 S CA -0.139 58.096 58.200 0.058 0.000 0.919 184 S CB -0.211 63.060 63.200 0.119 0.000 0.780 184 S HN 0.511 nan 8.310 nan 0.000 0.507 185 K N 0.660 121.090 120.400 0.051 0.000 3.020 185 K HA -0.246 4.074 4.320 0.001 0.000 0.266 185 K C 0.702 177.335 176.600 0.054 0.000 1.067 185 K CA 0.558 56.871 56.287 0.044 0.000 0.780 185 K CB -1.722 30.798 32.500 0.034 0.000 1.220 185 K HN 0.623 nan 8.250 nan 0.000 0.483 186 G N -0.210 108.634 108.800 0.073 0.000 2.159 186 G HA2 -0.359 3.602 3.960 0.001 0.000 0.256 186 G HA3 -0.359 3.602 3.960 0.001 0.000 0.256 186 G C 0.355 175.308 174.900 0.088 0.000 0.977 186 G CA 0.739 45.884 45.100 0.075 0.000 0.652 186 G HN 0.470 nan 8.290 nan 0.000 0.531 187 K N -0.857 119.608 120.400 0.109 0.000 2.444 187 K HA 0.334 4.654 4.320 0.001 0.000 0.193 187 K C 0.089 176.812 176.600 0.206 0.000 1.024 187 K CA -0.216 56.144 56.287 0.121 0.000 1.077 187 K CB 0.055 32.613 32.500 0.096 0.000 0.833 187 K HN 0.417 nan 8.250 nan 0.000 0.517 188 Y N -0.202 120.141 120.300 0.071 0.000 2.442 188 Y HA 0.509 5.060 4.550 0.001 0.000 0.344 188 Y C -1.499 174.480 175.900 0.131 0.000 0.976 188 Y CA -1.104 57.057 58.100 0.102 0.000 1.040 188 Y CB 1.856 40.359 38.460 0.073 0.000 1.228 188 Y HN -0.028 nan 8.280 nan 0.000 0.451 189 A N 4.908 127.479 122.820 -0.416 0.000 2.365 189 A HA 0.629 4.949 4.320 0.001 0.000 0.318 189 A C -2.441 174.891 177.584 -0.420 0.000 1.091 189 A CA -0.565 51.325 52.037 -0.244 0.000 0.763 189 A CB 0.841 19.772 19.000 -0.114 0.000 1.248 189 A HN 0.689 nan 8.150 nan 0.000 0.442 190 Y N 2.040 122.197 120.300 -0.239 0.000 2.352 190 Y HA 0.608 5.158 4.550 0.001 0.000 0.339 190 Y C -0.940 174.967 175.900 0.012 0.000 0.992 190 Y CA -1.248 56.795 58.100 -0.096 0.000 1.100 190 Y CB 1.407 39.939 38.460 0.119 0.000 1.192 190 Y HN 0.555 nan 8.280 nan 0.000 0.458 191 L N 8.362 129.355 121.223 -0.382 0.000 2.255 191 L HA 0.521 4.861 4.340 0.001 0.000 0.289 191 L C -0.601 175.948 176.870 -0.534 0.000 1.046 191 L CA -0.435 54.233 54.840 -0.287 0.000 0.816 191 L CB 0.287 42.324 42.059 -0.036 0.000 1.197 191 L HN 0.625 nan 8.230 nan 0.000 0.427 192 L N -0.180 120.824 121.223 -0.365 0.000 2.403 192 L HA 0.649 4.989 4.340 0.001 0.000 0.253 192 L C -0.718 176.088 176.870 -0.107 0.000 1.045 192 L CA -1.109 53.570 54.840 -0.268 0.000 0.845 192 L CB 1.873 43.811 42.059 -0.202 0.000 1.447 192 L HN 0.336 nan 8.230 nan 0.000 0.411 193 E N 0.665 120.833 120.200 -0.054 0.000 2.392 193 E HA 0.053 4.403 4.350 0.001 0.000 0.264 193 E C 0.939 177.559 176.600 0.032 0.000 1.024 193 E CA 0.448 56.826 56.400 -0.038 0.000 0.903 193 E CB 1.307 31.006 29.700 -0.001 0.000 0.963 193 E HN 0.774 nan 8.360 nan 0.000 0.432 194 S N 1.930 117.622 115.700 -0.012 0.000 2.392 194 S HA -0.291 4.179 4.470 0.001 0.000 0.232 194 S C 1.969 176.649 174.600 0.133 0.000 1.041 194 S CA 1.992 60.213 58.200 0.034 0.000 1.026 194 S CB -0.949 62.235 63.200 -0.027 0.000 0.845 194 S HN 0.745 nan 8.310 nan 0.000 0.465 195 T N 0.706 115.351 114.554 0.153 0.000 2.652 195 T HA -0.098 4.252 4.350 0.001 0.000 0.267 195 T C 1.912 176.948 174.700 0.560 0.000 1.039 195 T CA 1.615 63.914 62.100 0.333 0.000 1.153 195 T CB -0.570 68.552 68.868 0.423 0.000 0.863 195 T HN 0.235 nan 8.240 nan 0.000 0.428 196 M N 1.923 121.786 119.600 0.438 0.000 2.117 196 M HA 0.019 4.499 4.480 0.001 0.000 0.262 196 M C 2.387 178.898 176.300 0.352 0.000 1.065 196 M CA 1.187 56.725 55.300 0.396 0.000 1.114 196 M CB -1.785 31.006 32.600 0.319 0.000 1.361 196 M HN 0.315 nan 8.290 nan 0.000 0.408 197 N N 0.966 119.829 118.700 0.271 0.000 2.069 197 N HA -0.185 4.555 4.740 0.001 0.000 0.191 197 N C 1.529 177.179 175.510 0.235 0.000 1.031 197 N CA 1.700 54.881 53.050 0.218 0.000 0.852 197 N CB -0.122 38.454 38.487 0.148 0.000 1.018 197 N HN 0.462 nan 8.380 nan 0.000 0.423 198 E N -1.327 119.048 120.200 0.292 0.000 2.153 198 E HA -0.207 4.143 4.350 0.001 0.000 0.194 198 E C 1.662 178.480 176.600 0.364 0.000 0.988 198 E CA 0.866 57.468 56.400 0.335 0.000 0.811 198 E CB -0.225 29.704 29.700 0.382 0.000 0.746 198 E HN 0.467 nan 8.360 nan 0.000 0.466 199 Y N 1.309 121.764 120.300 0.259 0.000 2.133 199 Y HA -0.195 4.356 4.550 0.001 0.000 0.287 199 Y C 1.965 177.850 175.900 -0.025 0.000 1.134 199 Y CA 1.219 59.287 58.100 -0.055 0.000 1.133 199 Y CB -0.046 38.207 38.460 -0.345 0.000 0.987 199 Y HN -0.042 nan 8.280 nan 0.000 0.502 200 I N 0.823 121.394 120.570 0.002 0.000 2.361 200 I HA -0.263 3.907 4.170 0.001 0.000 0.251 200 I C 2.361 178.443 176.117 -0.059 0.000 1.133 200 I CA 1.681 62.944 61.300 -0.061 0.000 1.413 200 I CB -1.365 36.697 38.000 0.104 0.000 1.073 200 I HN 0.425 nan 8.210 nan 0.000 0.424 201 E N 0.654 120.867 120.200 0.023 0.000 2.204 201 E HA -0.220 4.130 4.350 0.001 0.000 0.195 201 E C 1.320 177.929 176.600 0.015 0.000 0.990 201 E CA 0.901 57.328 56.400 0.045 0.000 0.821 201 E CB 0.256 30.017 29.700 0.101 0.000 0.750 201 E HN 0.411 nan 8.360 nan 0.000 0.477 202 Q N 0.294 120.071 119.800 -0.038 0.000 2.246 202 Q HA 0.175 4.515 4.340 0.001 0.000 0.202 202 Q C -0.270 175.648 176.000 -0.137 0.000 0.883 202 Q CA 0.182 55.962 55.803 -0.039 0.000 0.952 202 Q CB 0.719 29.475 28.738 0.030 0.000 1.078 202 Q HN 0.151 nan 8.270 nan 0.000 0.493 203 R N 0.477 120.869 120.500 -0.179 0.000 2.740 203 R HA 0.420 4.760 4.340 0.001 0.000 0.282 203 R C -0.177 176.075 176.300 -0.080 0.000 0.969 203 R CA -0.786 55.209 56.100 -0.175 0.000 0.918 203 R CB 1.846 31.972 30.300 -0.289 0.000 1.175 203 R HN -0.057 nan 8.270 nan 0.000 0.464 204 K N 2.467 122.836 120.400 -0.051 0.000 2.469 204 K HA 0.030 4.350 4.320 0.001 0.000 0.274 204 K C -1.463 175.129 176.600 -0.014 0.000 0.983 204 K CA -0.813 55.462 56.287 -0.021 0.000 0.974 204 K CB 0.406 32.900 32.500 -0.010 0.000 0.913 204 K HN 0.352 nan 8.250 nan 0.000 0.493 205 P HA 0.068 nan 4.420 nan 0.000 0.255 205 P C -0.737 176.567 177.300 0.006 0.000 1.427 205 P CA -0.036 63.066 63.100 0.004 0.000 0.863 205 P CB -0.473 31.233 31.700 0.010 0.000 1.444 206 c N 1.275 119.875 118.600 0.000 0.000 4.028 206 c HA -0.116 4.455 4.570 0.001 0.000 0.300 206 c C 1.156 175.257 174.090 0.018 0.000 1.399 206 c CA 0.924 57.257 56.329 0.007 0.000 2.051 206 c CB -3.116 39.399 42.510 0.008 0.000 1.318 206 c HN 0.526 nan 8.230 nan 0.000 0.696 207 D N -0.542 119.872 120.400 0.023 0.000 2.431 207 D HA 0.147 4.787 4.640 0.001 0.000 0.213 207 D C 0.561 176.885 176.300 0.041 0.000 1.130 207 D CA 0.788 54.806 54.000 0.030 0.000 0.834 207 D CB 0.151 40.968 40.800 0.029 0.000 0.985 207 D HN 0.707 nan 8.370 nan 0.000 0.504 208 T N -1.842 112.739 114.554 0.046 0.000 2.926 208 T HA 0.751 5.101 4.350 0.001 0.000 0.289 208 T C -0.037 174.699 174.700 0.060 0.000 1.054 208 T CA -0.935 61.202 62.100 0.061 0.000 1.015 208 T CB 2.362 71.277 68.868 0.079 0.000 1.167 208 T HN 0.248 nan 8.240 nan 0.000 0.526 209 M N -0.492 119.148 119.600 0.066 0.000 2.562 209 M HA 0.570 5.050 4.480 0.001 0.000 0.281 209 M C -1.511 174.829 176.300 0.066 0.000 1.195 209 M CA -1.059 54.279 55.300 0.064 0.000 0.888 209 M CB 2.214 34.844 32.600 0.050 0.000 1.731 209 M HN 0.718 nan 8.290 nan 0.000 0.493 210 K N 2.424 122.865 120.400 0.069 0.000 2.234 210 K HA 0.664 4.984 4.320 0.001 0.000 0.282 210 K C -1.159 175.465 176.600 0.041 0.000 1.039 210 K CA -0.629 55.694 56.287 0.060 0.000 0.928 210 K CB 1.181 33.724 32.500 0.071 0.000 1.039 210 K HN 0.726 nan 8.250 nan 0.000 0.470 211 V N 0.597 120.528 119.914 0.028 0.000 2.735 211 V HA 0.880 5.000 4.120 0.001 0.000 0.310 211 V C 0.123 176.224 176.094 0.012 0.000 1.061 211 V CA 0.050 62.361 62.300 0.018 0.000 0.913 211 V CB 0.708 32.538 31.823 0.012 0.000 1.005 211 V HN 1.105 nan 8.190 nan 0.000 0.428 212 G N 2.125 110.932 108.800 0.011 0.000 2.829 212 G HA2 0.357 4.317 3.960 0.001 0.000 0.628 212 G HA3 0.357 4.317 3.960 0.001 0.000 0.628 212 G C 0.157 175.063 174.900 0.010 0.000 1.412 212 G CA -0.070 45.037 45.100 0.012 0.000 0.864 212 G HN 2.045 nan 8.290 nan 0.000 0.544 213 G N -0.475 108.332 108.800 0.011 0.000 2.557 213 G HA2 0.542 4.502 3.960 0.001 0.000 0.292 213 G HA3 0.542 4.502 3.960 0.001 0.000 0.292 213 G C 0.108 175.002 174.900 -0.010 0.000 1.237 213 G CA -0.232 44.868 45.100 0.001 0.000 0.978 213 G HN 0.844 nan 8.290 nan 0.000 0.498 214 N N -0.764 117.915 118.700 -0.036 0.000 2.508 214 N HA 0.102 4.842 4.740 0.001 0.000 0.264 214 N C 1.081 176.545 175.510 -0.078 0.000 1.216 214 N CA -0.543 52.459 53.050 -0.080 0.000 0.943 214 N CB 1.495 39.916 38.487 -0.110 0.000 1.113 214 N HN 0.144 nan 8.380 nan 0.000 0.447 215 L N 0.643 121.770 121.223 -0.160 0.000 2.395 215 L HA 0.064 4.404 4.340 0.001 0.000 0.218 215 L C 0.434 177.176 176.870 -0.214 0.000 1.130 215 L CA 1.092 55.830 54.840 -0.170 0.000 0.826 215 L CB -0.688 41.086 42.059 -0.475 0.000 0.941 215 L HN 0.675 nan 8.230 nan 0.000 0.451 216 D N -4.166 116.058 120.400 -0.294 0.000 2.692 216 D HA 0.313 4.954 4.640 0.001 0.000 0.290 216 D C -0.925 175.247 176.300 -0.214 0.000 1.281 216 D CA -0.664 53.192 54.000 -0.241 0.000 0.804 216 D CB 0.916 41.481 40.800 -0.392 0.000 1.331 216 D HN -0.272 nan 8.370 nan 0.000 0.432 217 S N -0.710 114.888 115.700 -0.170 0.000 2.605 217 S HA 0.713 5.183 4.470 0.001 0.000 0.308 217 S C -0.476 174.012 174.600 -0.187 0.000 1.113 217 S CA -0.895 57.204 58.200 -0.169 0.000 1.049 217 S CB 1.190 64.317 63.200 -0.121 0.000 1.001 217 S HN 0.621 nan 8.310 nan 0.000 0.480 218 K N 1.066 121.323 120.400 -0.237 0.000 2.228 218 K HA 0.881 5.201 4.320 0.001 0.000 0.261 218 K C -0.434 175.970 176.600 -0.328 0.000 0.941 218 K CA -1.307 54.827 56.287 -0.255 0.000 0.792 218 K CB 0.824 33.171 32.500 -0.256 0.000 1.495 218 K HN 0.631 nan 8.250 nan 0.000 0.387 219 G N -0.458 108.123 108.800 -0.366 0.000 2.660 219 G HA2 0.533 4.493 3.960 0.001 0.000 0.290 219 G HA3 0.533 4.493 3.960 0.001 0.000 0.290 219 G C -2.048 172.583 174.900 -0.448 0.000 1.432 219 G CA -0.637 44.183 45.100 -0.467 0.000 0.807 219 G HN 0.281 nan 8.290 nan 0.000 0.485 220 Y N -0.367 119.612 120.300 -0.535 0.000 2.334 220 Y HA 0.727 5.277 4.550 0.001 0.000 0.328 220 Y C 0.892 176.389 175.900 -0.672 0.000 1.130 220 Y CA -0.907 56.797 58.100 -0.660 0.000 1.163 220 Y CB 2.053 39.912 38.460 -1.003 0.000 1.207 220 Y HN 0.752 nan 8.280 nan 0.000 0.471 221 G N 1.900 110.670 108.800 -0.050 0.000 2.619 221 G HA2 0.625 4.585 3.960 0.001 0.000 0.296 221 G HA3 0.625 4.585 3.960 0.001 0.000 0.296 221 G C -1.429 173.823 174.900 0.586 0.000 1.334 221 G CA -0.960 44.300 45.100 0.266 0.000 0.934 221 G HN 0.544 nan 8.290 nan 0.000 0.476 222 I N 1.411 122.298 120.570 0.528 0.000 2.416 222 I HA 0.422 4.593 4.170 0.001 0.000 0.288 222 I C 0.800 177.030 176.117 0.188 0.000 1.051 222 I CA -0.245 61.251 61.300 0.326 0.000 1.375 222 I CB 1.430 39.548 38.000 0.197 0.000 1.407 222 I HN 0.509 nan 8.210 nan 0.000 0.516 223 A N 5.108 127.937 122.820 0.016 0.000 2.325 223 A HA 0.846 5.167 4.320 0.001 0.000 0.333 223 A C -0.078 177.380 177.584 -0.211 0.000 1.155 223 A CA -0.381 51.492 52.037 -0.275 0.000 0.814 223 A CB 1.082 19.724 19.000 -0.596 0.000 1.206 223 A HN 0.728 nan 8.150 nan 0.000 0.482 224 T N -0.168 114.241 114.554 -0.242 0.000 2.896 224 T HA 0.778 5.129 4.350 0.001 0.000 0.297 224 T C -3.215 171.355 174.700 -0.217 0.000 1.108 224 T CA -1.943 60.046 62.100 -0.184 0.000 1.004 224 T CB 1.827 70.622 68.868 -0.121 0.000 1.159 224 T HN 0.429 nan 8.240 nan 0.000 0.499 225 P HA 0.264 nan 4.420 nan 0.000 0.271 225 P C -0.485 176.719 177.300 -0.160 0.000 1.218 225 P CA -0.501 62.483 63.100 -0.192 0.000 0.780 225 P CB 0.527 32.130 31.700 -0.160 0.000 0.901 226 K N 1.622 121.923 120.400 -0.165 0.000 2.511 226 K HA 0.226 4.546 4.320 0.001 0.000 0.280 226 K C 1.367 177.912 176.600 -0.091 0.000 1.008 226 K CA 1.708 57.920 56.287 -0.124 0.000 1.050 226 K CB -1.144 31.284 32.500 -0.121 0.000 0.889 226 K HN 0.804 nan 8.250 nan 0.000 0.484 227 G N 2.113 110.871 108.800 -0.070 0.000 2.198 227 G HA2 -0.280 3.680 3.960 0.001 0.000 0.257 227 G HA3 -0.280 3.680 3.960 0.001 0.000 0.257 227 G C 0.060 174.927 174.900 -0.054 0.000 1.042 227 G CA 0.504 45.572 45.100 -0.052 0.000 0.791 227 G HN 0.692 nan 8.290 nan 0.000 0.502 228 S N -0.515 115.147 115.700 -0.063 0.000 2.584 228 S HA 0.600 5.071 4.470 0.001 0.000 0.273 228 S C 1.825 176.397 174.600 -0.046 0.000 1.311 228 S CA 0.725 58.886 58.200 -0.064 0.000 1.034 228 S CB 1.114 64.263 63.200 -0.084 0.000 0.939 228 S HN 1.423 nan 8.310 nan 0.000 0.513 229 S N 4.219 119.894 115.700 -0.043 0.000 2.522 229 S HA 0.080 4.550 4.470 0.001 0.000 0.227 229 S C 1.440 176.031 174.600 -0.015 0.000 0.986 229 S CA 0.241 58.426 58.200 -0.024 0.000 0.929 229 S CB -0.470 62.718 63.200 -0.021 0.000 0.769 229 S HN 0.715 nan 8.310 nan 0.000 0.529 230 L N 0.945 122.148 121.223 -0.033 0.000 2.375 230 L HA 0.264 4.604 4.340 0.001 0.000 0.215 230 L C 2.817 179.694 176.870 0.011 0.000 1.108 230 L CA 0.463 55.295 54.840 -0.013 0.000 0.830 230 L CB -1.050 40.962 42.059 -0.078 0.000 0.959 230 L HN 0.461 nan 8.230 nan 0.000 0.457 231 G N 1.187 109.981 108.800 -0.011 0.000 2.631 231 G HA2 -0.446 3.515 3.960 0.001 0.000 0.219 231 G HA3 -0.446 3.515 3.960 0.001 0.000 0.219 231 G C 1.308 176.221 174.900 0.023 0.000 1.214 231 G CA 1.650 46.750 45.100 -0.001 0.000 0.785 231 G HN 0.402 nan 8.290 nan 0.000 0.596 232 N N 1.185 119.897 118.700 0.021 0.000 2.043 232 N HA -0.033 4.707 4.740 0.001 0.000 0.193 232 N C 2.452 177.986 175.510 0.040 0.000 1.037 232 N CA 2.312 55.379 53.050 0.028 0.000 0.851 232 N CB -0.608 37.892 38.487 0.022 0.000 1.027 232 N HN 0.322 nan 8.380 nan 0.000 0.422 233 A N 0.067 122.918 122.820 0.052 0.000 1.883 233 A HA -0.115 4.205 4.320 0.001 0.000 0.217 233 A C 2.496 180.123 177.584 0.072 0.000 1.186 233 A CA 1.946 54.023 52.037 0.067 0.000 0.624 233 A CB -1.092 17.965 19.000 0.096 0.000 0.822 233 A HN 0.209 nan 8.150 nan 0.000 0.444 234 V N 0.805 120.771 119.914 0.088 0.000 2.287 234 V HA -0.299 3.822 4.120 0.001 0.000 0.248 234 V C 2.457 178.590 176.094 0.066 0.000 1.053 234 V CA 2.434 64.787 62.300 0.089 0.000 1.027 234 V CB -1.190 30.689 31.823 0.093 0.000 0.646 234 V HN 0.771 nan 8.190 nan 0.000 0.447 235 N N 0.349 119.086 118.700 0.062 0.000 2.069 235 N HA -0.164 4.576 4.740 0.001 0.000 0.191 235 N C 1.657 177.193 175.510 0.042 0.000 1.031 235 N CA 1.785 54.871 53.050 0.061 0.000 0.852 235 N CB -0.329 38.190 38.487 0.053 0.000 1.018 235 N HN 0.453 nan 8.380 nan 0.000 0.423 236 L N -0.432 120.810 121.223 0.030 0.000 2.141 236 L HA -0.033 4.307 4.340 0.001 0.000 0.209 236 L C 2.408 179.271 176.870 -0.011 0.000 1.094 236 L CA 1.004 55.851 54.840 0.012 0.000 0.763 236 L CB -0.619 41.448 42.059 0.014 0.000 0.908 236 L HN 0.245 nan 8.230 nan 0.000 0.437 237 A N -0.096 122.718 122.820 -0.010 0.000 1.902 237 A HA -0.132 4.189 4.320 0.001 0.000 0.217 237 A C 2.349 179.889 177.584 -0.073 0.000 1.181 237 A CA 1.613 53.612 52.037 -0.064 0.000 0.623 237 A CB -0.723 18.263 19.000 -0.023 0.000 0.818 237 A HN 0.178 nan 8.150 nan 0.000 0.443 238 V N 0.269 120.180 119.914 -0.004 0.000 2.295 238 V HA -0.274 3.847 4.120 0.001 0.000 0.246 238 V C 2.582 178.690 176.094 0.023 0.000 1.049 238 V CA 2.012 64.332 62.300 0.034 0.000 1.024 238 V CB -0.836 31.055 31.823 0.114 0.000 0.648 238 V HN 0.575 nan 8.190 nan 0.000 0.447 239 L N -0.196 121.037 121.223 0.016 0.000 2.012 239 L HA -0.243 4.098 4.340 0.001 0.000 0.210 239 L C 2.609 179.466 176.870 -0.022 0.000 1.073 239 L CA 2.107 56.951 54.840 0.007 0.000 0.748 239 L CB -0.698 41.365 42.059 0.007 0.000 0.891 239 L HN 0.325 nan 8.230 nan 0.000 0.431 240 K N 0.674 121.038 120.400 -0.059 0.000 2.063 240 K HA -0.189 4.132 4.320 0.001 0.000 0.208 240 K C 2.142 178.675 176.600 -0.111 0.000 1.048 240 K CA 1.366 57.593 56.287 -0.099 0.000 0.928 240 K CB -0.089 32.308 32.500 -0.172 0.000 0.713 240 K HN 0.238 nan 8.250 nan 0.000 0.442 241 L N 0.754 121.900 121.223 -0.129 0.000 2.093 241 L HA -0.180 4.161 4.340 0.001 0.000 0.208 241 L C 2.358 179.214 176.870 -0.023 0.000 1.085 241 L CA 1.266 56.048 54.840 -0.095 0.000 0.755 241 L CB -0.620 41.383 42.059 -0.093 0.000 0.904 241 L HN 0.335 nan 8.230 nan 0.000 0.435 242 N N 0.431 119.134 118.700 0.007 0.000 2.188 242 N HA -0.199 4.541 4.740 0.001 0.000 0.184 242 N C 1.737 177.257 175.510 0.017 0.000 1.018 242 N CA 1.361 54.432 53.050 0.035 0.000 0.858 242 N CB 0.091 38.609 38.487 0.051 0.000 0.989 242 N HN 0.282 nan 8.380 nan 0.000 0.426 243 E N -0.847 119.353 120.200 0.000 0.000 2.208 243 E HA -0.154 4.196 4.350 0.001 0.000 0.193 243 E C 1.425 178.024 176.600 -0.003 0.000 0.988 243 E CA 0.520 56.919 56.400 -0.002 0.000 0.828 243 E CB 0.024 29.719 29.700 -0.008 0.000 0.763 243 E HN 0.367 nan 8.360 nan 0.000 0.478 244 Q N -0.397 119.397 119.800 -0.010 0.000 2.435 244 Q HA -0.017 4.324 4.340 0.001 0.000 0.207 244 Q C 1.114 177.119 176.000 0.008 0.000 0.956 244 Q CA 1.141 56.941 55.803 -0.004 0.000 0.917 244 Q CB 0.357 29.086 28.738 -0.015 0.000 0.997 244 Q HN 0.291 nan 8.270 nan 0.000 0.497 245 G N -0.297 108.511 108.800 0.013 0.000 2.175 245 G HA2 -0.330 3.631 3.960 0.001 0.000 0.244 245 G HA3 -0.330 3.631 3.960 0.001 0.000 0.244 245 G C 0.566 175.486 174.900 0.033 0.000 0.982 245 G CA 0.419 45.534 45.100 0.025 0.000 0.641 245 G HN 0.412 nan 8.290 nan 0.000 0.527 246 L N 0.857 122.094 121.223 0.022 0.000 2.012 246 L HA 0.110 4.450 4.340 0.001 0.000 0.210 246 L C 2.756 179.645 176.870 0.033 0.000 1.073 246 L CA 2.747 57.598 54.840 0.019 0.000 0.748 246 L CB -0.415 41.643 42.059 -0.002 0.000 0.891 246 L HN 0.405 nan 8.230 nan 0.000 0.431 247 L N -0.612 120.643 121.223 0.052 0.000 2.079 247 L HA -0.226 4.114 4.340 0.001 0.000 0.210 247 L C 2.257 179.233 176.870 0.177 0.000 1.081 247 L CA 1.445 56.359 54.840 0.124 0.000 0.752 247 L CB -0.954 41.213 42.059 0.180 0.000 0.896 247 L HN 0.370 nan 8.230 nan 0.000 0.433 248 D N -0.156 120.316 120.400 0.120 0.000 2.149 248 D HA -0.120 4.520 4.640 0.001 0.000 0.201 248 D C 2.195 178.571 176.300 0.126 0.000 0.972 248 D CA 0.802 54.870 54.000 0.113 0.000 0.835 248 D CB 0.042 40.885 40.800 0.072 0.000 0.966 248 D HN 0.195 nan 8.370 nan 0.000 0.476 249 K N 0.985 121.445 120.400 0.100 0.000 2.009 249 K HA -0.068 4.252 4.320 0.001 0.000 0.210 249 K C 2.429 179.107 176.600 0.130 0.000 1.049 249 K CA 0.397 56.737 56.287 0.089 0.000 0.929 249 K CB -0.830 31.702 32.500 0.054 0.000 0.714 249 K HN 0.252 nan 8.250 nan 0.000 0.440 250 L N 0.958 122.272 121.223 0.152 0.000 2.079 250 L HA -0.206 4.135 4.340 0.001 0.000 0.210 250 L C 2.573 179.775 176.870 0.553 0.000 1.081 250 L CA 1.201 56.197 54.840 0.261 0.000 0.752 250 L CB -0.467 41.575 42.059 -0.027 0.000 0.896 250 L HN 0.144 nan 8.230 nan 0.000 0.433 251 K N 0.753 121.456 120.400 0.505 0.000 2.009 251 K HA -0.169 4.151 4.320 0.001 0.000 0.210 251 K C 1.851 178.685 176.600 0.391 0.000 1.049 251 K CA 1.605 58.125 56.287 0.389 0.000 0.929 251 K CB -0.209 32.340 32.500 0.082 0.000 0.714 251 K HN 0.207 nan 8.250 nan 0.000 0.440 252 N N 0.700 119.572 118.700 0.287 0.000 2.166 252 N HA -0.166 4.575 4.740 0.001 0.000 0.186 252 N C 1.587 177.227 175.510 0.217 0.000 1.019 252 N CA 1.090 54.313 53.050 0.288 0.000 0.856 252 N CB -0.162 38.448 38.487 0.206 0.000 0.993 252 N HN 0.341 nan 8.380 nan 0.000 0.426 253 K N 0.037 120.512 120.400 0.125 0.000 2.026 253 K HA -0.139 4.182 4.320 0.001 0.000 0.208 253 K C 1.471 177.927 176.600 -0.240 0.000 1.048 253 K CA 1.263 57.472 56.287 -0.130 0.000 0.929 253 K CB -0.110 32.206 32.500 -0.306 0.000 0.713 253 K HN 0.178 nan 8.250 nan 0.000 0.439 254 W N -1.027 120.426 121.300 0.256 0.000 2.942 254 W HA 0.079 4.739 4.660 0.000 0.000 0.263 254 W C 1.913 178.469 176.519 0.061 0.000 1.296 254 W CA -0.640 56.789 57.345 0.139 0.000 1.504 254 W CB 0.086 29.596 29.460 0.083 0.000 1.096 254 W HN 0.182 nan 8.180 nan 0.000 0.639 255 W N -1.926 119.420 121.300 0.077 0.000 2.678 255 W HA -0.026 4.635 4.660 0.001 0.000 0.282 255 W C 1.337 177.585 176.519 -0.452 0.000 1.137 255 W CA 0.943 58.159 57.345 -0.215 0.000 1.515 255 W CB -0.659 28.433 29.460 -0.614 0.000 1.101 255 W HN -0.114 nan 8.180 nan 0.000 0.564 256 Y N -0.180 120.335 120.300 0.359 0.000 2.535 256 Y HA 0.048 4.598 4.550 0.000 0.000 0.266 256 Y C 1.889 177.854 175.900 0.109 0.000 1.088 256 Y CA 0.190 58.406 58.100 0.195 0.000 1.285 256 Y CB -0.853 37.707 38.460 0.167 0.000 1.166 256 Y HN -0.214 nan 8.280 nan 0.000 0.525 257 D N 0.649 121.163 120.400 0.190 0.000 2.264 257 D HA -0.061 4.579 4.640 0.001 0.000 0.208 257 D C 2.008 178.334 176.300 0.043 0.000 0.966 257 D CA 1.481 55.533 54.000 0.087 0.000 0.864 257 D CB 0.104 40.914 40.800 0.017 0.000 0.933 257 D HN 0.462 nan 8.370 nan 0.000 0.499 258 K N 0.891 121.319 120.400 0.047 0.000 2.353 258 K HA 0.312 4.632 4.320 0.001 0.000 0.195 258 K C 1.173 177.791 176.600 0.029 0.000 1.031 258 K CA 0.413 56.719 56.287 0.032 0.000 1.079 258 K CB -0.291 nan 32.500 nan 0.000 0.857 258 K HN 0.180 nan 8.250 nan 0.000 0.535 259 G N 1.864 110.694 108.800 0.050 0.000 2.353 259 G HA2 0.242 4.203 3.960 0.001 0.000 0.239 259 G HA3 0.242 4.203 3.960 0.001 0.000 0.239 259 G C 0.330 175.241 174.900 0.019 0.000 1.295 259 G CA 0.338 45.454 45.100 0.026 0.000 0.884 259 G HN 0.661 nan 8.290 nan 0.000 0.537 260 E N 0.423 120.614 120.200 -0.015 0.000 2.651 260 E HA 0.266 4.617 4.350 0.001 0.000 0.208 260 E C 0.093 176.693 176.600 0.002 0.000 0.997 260 E CA -0.581 55.816 56.400 -0.004 0.000 1.020 260 E CB 0.015 29.705 29.700 -0.017 0.000 1.052 260 E HN 0.311 nan 8.360 nan 0.000 0.465 261 c N 0.000 118.608 118.600 0.014 0.000 2.653 261 c HA 0.000 4.570 4.570 0.001 0.000 0.325 261 c CA 0.000 56.340 56.329 0.019 0.000 1.963 261 c CB 0.000 42.521 42.510 0.018 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568