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 1ddo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.340 55.300 0.067 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 R N 1.119 121.649 120.500 0.051 0.000 2.248 2 R HA 0.669 5.008 4.340 -0.000 0.000 0.328 2 R C -1.223 175.098 176.300 0.035 0.000 1.067 2 R CA -0.576 55.544 56.100 0.033 0.000 0.924 2 R CB 1.019 31.328 30.300 0.016 0.000 1.013 2 R HN 0.457 nan 8.270 nan 0.000 0.454 3 V N 3.894 123.814 119.914 0.010 0.000 2.656 3 V HA 0.410 4.530 4.120 -0.000 0.000 0.307 3 V C -0.377 175.659 176.094 -0.097 0.000 1.051 3 V CA -0.848 61.444 62.300 -0.013 0.000 0.893 3 V CB 2.344 34.142 31.823 -0.041 0.000 0.999 3 V HN 0.417 nan 8.190 nan 0.000 0.426 4 V N 4.741 124.584 119.914 -0.119 0.000 2.483 4 V HA 0.469 4.588 4.120 -0.000 0.000 0.297 4 V C -0.494 175.506 176.094 -0.155 0.000 1.027 4 V CA -0.560 61.608 62.300 -0.220 0.000 0.855 4 V CB 2.236 33.886 31.823 -0.288 0.000 0.995 4 V HN 0.621 nan 8.190 nan 0.000 0.424 5 V N 6.497 126.304 119.914 -0.178 0.000 2.370 5 V HA 0.480 4.600 4.120 -0.000 0.000 0.279 5 V C -0.009 176.058 176.094 -0.045 0.000 1.029 5 V CA -0.394 61.847 62.300 -0.098 0.000 0.870 5 V CB 1.611 33.364 31.823 -0.117 0.000 0.984 5 V HN 0.653 nan 8.190 nan 0.000 0.451 6 I N 4.804 125.395 120.570 0.035 0.000 2.297 6 I HA 0.722 4.892 4.170 -0.000 0.000 0.291 6 I C 0.702 176.869 176.117 0.083 0.000 1.033 6 I CA 0.074 61.429 61.300 0.090 0.000 1.253 6 I CB 1.141 39.231 38.000 0.149 0.000 1.396 6 I HN 0.869 nan 8.210 nan 0.000 0.476 7 G N 4.358 113.186 108.800 0.048 0.000 2.764 7 G HA2 0.214 4.173 3.960 -0.000 0.000 0.678 7 G HA3 0.214 4.173 3.960 -0.000 0.000 0.678 7 G C -0.579 174.338 174.900 0.028 0.000 1.341 7 G CA -0.281 44.842 45.100 0.039 0.000 0.836 7 G HN 0.823 nan 8.290 nan 0.000 0.632 8 A N 0.919 123.742 122.820 0.004 0.000 2.676 8 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 8 A C 1.214 178.896 177.584 0.163 0.000 1.132 8 A CA 1.122 53.240 52.037 0.135 0.000 0.972 8 A CB -0.070 19.072 19.000 0.237 0.000 1.197 8 A HN 2.088 nan 8.150 nan 0.000 0.524 9 G N -1.370 107.506 108.800 0.126 0.000 2.525 9 G HA2 0.368 4.327 3.960 -0.000 0.000 0.287 9 G HA3 0.368 4.327 3.960 -0.000 0.000 0.287 9 G C 1.150 176.104 174.900 0.090 0.000 1.350 9 G CA 0.370 45.548 45.100 0.129 0.000 1.039 9 G HN 0.482 nan 8.290 nan 0.000 0.513 10 V N 0.101 120.054 119.914 0.066 0.000 2.332 10 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 10 V C 2.669 178.782 176.094 0.032 0.000 1.055 10 V CA 1.771 64.080 62.300 0.016 0.000 1.038 10 V CB -0.611 31.217 31.823 0.009 0.000 0.651 10 V HN 0.532 nan 8.190 nan 0.000 0.450 11 I N 0.996 121.589 120.570 0.038 0.000 2.099 11 I HA -0.174 3.996 4.170 -0.000 0.000 0.239 11 I C 2.774 178.914 176.117 0.039 0.000 1.066 11 I CA 2.103 63.416 61.300 0.023 0.000 1.324 11 I CB -2.224 35.791 38.000 0.025 0.000 1.037 11 I HN 0.429 nan 8.210 nan 0.000 0.401 12 G N 1.510 110.346 108.800 0.059 0.000 2.459 12 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 12 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 12 G C 1.840 176.747 174.900 0.012 0.000 1.183 12 G CA 0.600 45.720 45.100 0.035 0.000 0.776 12 G HN 0.298 nan 8.290 nan 0.000 0.552 13 L N 0.998 122.247 121.223 0.043 0.000 2.013 13 L HA -0.174 4.165 4.340 -0.000 0.000 0.212 13 L C 3.301 180.191 176.870 0.033 0.000 1.073 13 L CA 1.722 56.590 54.840 0.047 0.000 0.753 13 L CB -0.728 41.380 42.059 0.080 0.000 0.890 13 L HN 0.275 nan 8.230 nan 0.000 0.432 14 S N -0.654 115.079 115.700 0.055 0.000 2.353 14 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 14 S C 1.965 176.571 174.600 0.009 0.000 1.035 14 S CA 1.948 60.233 58.200 0.143 0.000 1.025 14 S CB -0.786 62.564 63.200 0.250 0.000 0.902 14 S HN 0.431 nan 8.310 nan 0.000 0.440 15 T N 2.855 117.378 114.554 -0.052 0.000 2.665 15 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 15 T C 2.195 176.823 174.700 -0.120 0.000 1.035 15 T CA 1.411 63.436 62.100 -0.126 0.000 1.151 15 T CB -0.792 68.013 68.868 -0.104 0.000 0.862 15 T HN 0.513 nan 8.240 nan 0.000 0.438 16 A N 1.585 124.351 122.820 -0.089 0.000 1.859 16 A HA -0.066 4.253 4.320 -0.000 0.000 0.217 16 A C 2.326 179.876 177.584 -0.057 0.000 1.198 16 A CA 1.522 53.494 52.037 -0.107 0.000 0.629 16 A CB -1.115 17.813 19.000 -0.121 0.000 0.830 16 A HN 0.468 nan 8.150 nan 0.000 0.446 17 L N -0.601 120.613 121.223 -0.015 0.000 1.990 17 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 17 L C 2.768 179.690 176.870 0.087 0.000 1.072 17 L CA 2.384 57.249 54.840 0.041 0.000 0.755 17 L CB -0.641 41.488 42.059 0.116 0.000 0.889 17 L HN 0.638 nan 8.230 nan 0.000 0.432 18 C N 0.247 119.557 119.300 0.017 0.000 2.413 18 C HA -0.218 4.242 4.460 -0.000 0.000 0.276 18 C C 2.700 177.682 174.990 -0.013 0.000 1.248 18 C CA 0.961 59.943 59.018 -0.060 0.000 1.742 18 C CB -0.857 26.645 27.740 -0.396 0.000 2.017 18 C HN 0.528 nan 8.230 nan 0.000 0.481 19 I N -0.536 119.983 120.570 -0.085 0.000 2.202 19 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 19 I C 2.735 178.849 176.117 -0.006 0.000 1.091 19 I CA 1.848 63.057 61.300 -0.152 0.000 1.368 19 I CB -0.884 36.833 38.000 -0.473 0.000 1.058 19 I HN 0.528 nan 8.210 nan 0.000 0.410 20 H N 1.155 120.168 119.070 -0.096 0.000 2.387 20 H HA -0.203 4.353 4.556 -0.000 0.000 0.299 20 H C 2.035 177.403 175.328 0.066 0.000 1.099 20 H CA 1.932 57.959 56.048 -0.034 0.000 1.315 20 H CB 0.127 29.837 29.762 -0.086 0.000 1.380 20 H HN 0.401 nan 8.280 nan 0.000 0.513 21 E N 0.223 120.593 120.200 0.283 0.000 2.051 21 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 21 E C 2.496 179.202 176.600 0.175 0.000 0.991 21 E CA 0.754 57.311 56.400 0.261 0.000 0.799 21 E CB 0.007 29.857 29.700 0.250 0.000 0.748 21 E HN 0.318 nan 8.360 nan 0.000 0.449 22 R N -0.947 119.651 120.500 0.163 0.000 2.276 22 R HA -0.091 4.248 4.340 -0.000 0.000 0.203 22 R C 0.537 176.803 176.300 -0.056 0.000 1.017 22 R CA 0.954 57.093 56.100 0.066 0.000 1.010 22 R CB 0.230 30.559 30.300 0.049 0.000 0.900 22 R HN 0.219 nan 8.270 nan 0.000 0.469 23 Y N -2.441 117.879 120.300 0.033 0.000 2.626 23 Y HA 0.145 4.695 4.550 -0.000 0.000 0.248 23 Y C 1.269 177.187 175.900 0.031 0.000 1.147 23 Y CA -0.648 57.489 58.100 0.062 0.000 1.219 23 Y CB -0.026 38.532 38.460 0.165 0.000 1.279 23 Y HN 0.143 nan 8.280 nan 0.000 0.541 24 H N -0.760 118.289 119.070 -0.035 0.000 2.521 24 H HA -0.053 4.503 4.556 -0.000 0.000 0.286 24 H C 1.073 176.380 175.328 -0.036 0.000 1.034 24 H CA 1.441 57.408 56.048 -0.135 0.000 1.278 24 H CB 0.609 30.140 29.762 -0.385 0.000 1.386 24 H HN 0.240 nan 8.280 nan 0.000 0.567 25 S N -0.724 114.948 115.700 -0.048 0.000 2.483 25 S HA 0.011 4.481 4.470 -0.000 0.000 0.221 25 S C 2.023 176.592 174.600 -0.053 0.000 1.030 25 S CA 0.099 58.253 58.200 -0.076 0.000 0.925 25 S CB 0.500 63.685 63.200 -0.025 0.000 0.795 25 S HN 0.130 nan 8.310 nan 0.000 0.511 26 V N 1.710 121.615 119.914 -0.014 0.000 3.217 26 V HA 0.199 4.319 4.120 -0.000 0.000 0.264 26 V C 0.138 176.261 176.094 0.047 0.000 1.135 26 V CA 1.062 63.372 62.300 0.016 0.000 1.142 26 V CB -0.573 31.265 31.823 0.025 0.000 0.754 26 V HN 0.365 nan 8.190 nan 0.000 0.484 27 L N -0.217 121.021 121.223 0.025 0.000 2.596 27 L HA 0.267 4.606 4.340 -0.000 0.000 0.265 27 L C 0.823 177.656 176.870 -0.062 0.000 0.962 27 L CA -0.474 54.379 54.840 0.021 0.000 0.891 27 L CB 2.008 44.129 42.059 0.104 0.000 1.248 27 L HN 0.120 nan 8.230 nan 0.000 0.410 28 Q N 2.751 122.510 119.800 -0.068 0.000 1.857 28 Q HA -0.041 4.299 4.340 -0.000 0.000 0.237 28 Q C -1.517 174.452 176.000 -0.051 0.000 1.004 28 Q CA 0.497 56.238 55.803 -0.103 0.000 0.881 28 Q CB -1.700 27.006 28.738 -0.054 0.000 0.946 28 Q HN 0.383 nan 8.270 nan 0.000 0.421 29 P HA 0.120 nan 4.420 nan 0.000 0.273 29 P C -1.309 176.041 177.300 0.084 0.000 1.319 29 P CA 0.199 63.333 63.100 0.057 0.000 0.885 29 P CB 0.479 32.205 31.700 0.045 0.000 1.015 30 L N 3.996 125.304 121.223 0.142 0.000 2.462 30 L HA 0.416 4.755 4.340 -0.000 0.000 0.255 30 L C -0.919 176.032 176.870 0.136 0.000 1.076 30 L CA -0.191 54.742 54.840 0.154 0.000 0.920 30 L CB 0.424 42.601 42.059 0.197 0.000 1.214 30 L HN 0.136 nan 8.230 nan 0.000 0.472 31 D N 3.443 123.901 120.400 0.096 0.000 2.316 31 D HA 0.319 4.959 4.640 -0.000 0.000 0.245 31 D C -0.630 175.691 176.300 0.035 0.000 1.171 31 D CA 0.193 54.237 54.000 0.073 0.000 0.856 31 D CB 2.043 42.881 40.800 0.063 0.000 1.090 31 D HN 0.261 nan 8.370 nan 0.000 0.476 32 V N 3.706 123.639 119.914 0.030 0.000 2.513 32 V HA 0.414 4.534 4.120 -0.000 0.000 0.299 32 V C 0.223 176.289 176.094 -0.047 0.000 1.035 32 V CA -0.651 61.631 62.300 -0.030 0.000 0.889 32 V CB 2.178 33.980 31.823 -0.036 0.000 0.988 32 V HN 0.335 nan 8.190 nan 0.000 0.440 33 K N 2.554 122.889 120.400 -0.109 0.000 2.482 33 K HA 0.823 5.143 4.320 -0.000 0.000 0.257 33 K C -1.792 174.677 176.600 -0.218 0.000 0.969 33 K CA -0.815 55.429 56.287 -0.073 0.000 0.842 33 K CB 2.908 35.403 32.500 -0.009 0.000 1.359 33 K HN 0.378 nan 8.250 nan 0.000 0.441 34 V N 2.699 122.517 119.914 -0.159 0.000 2.483 34 V HA 0.368 4.488 4.120 -0.000 0.000 0.297 34 V C -1.440 174.808 176.094 0.257 0.000 1.027 34 V CA -0.836 61.364 62.300 -0.167 0.000 0.855 34 V CB 1.061 32.559 31.823 -0.540 0.000 0.995 34 V HN 0.567 nan 8.190 nan 0.000 0.424 35 Y N 2.730 123.093 120.300 0.106 0.000 2.377 35 Y HA 0.864 5.414 4.550 -0.000 0.000 0.339 35 Y C 0.349 176.250 175.900 0.002 0.000 1.011 35 Y CA -1.472 56.713 58.100 0.140 0.000 1.093 35 Y CB 2.029 40.534 38.460 0.075 0.000 1.201 35 Y HN 0.761 nan 8.280 nan 0.000 0.455 36 A N 1.890 124.742 122.820 0.053 0.000 2.577 36 A HA 0.432 4.752 4.320 -0.000 0.000 0.297 36 A C -0.200 177.160 177.584 -0.373 0.000 1.060 36 A CA -0.655 51.196 52.037 -0.311 0.000 0.697 36 A CB 0.930 19.505 19.000 -0.709 0.000 1.281 36 A HN 0.646 nan 8.150 nan 0.000 0.402 37 D N 0.618 120.837 120.400 -0.302 0.000 2.348 37 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 37 D C 0.418 176.558 176.300 -0.266 0.000 0.998 37 D CA 0.606 54.462 54.000 -0.240 0.000 0.873 37 D CB 0.250 40.911 40.800 -0.232 0.000 0.925 37 D HN 0.504 nan 8.370 nan 0.000 0.524 38 R N -0.858 119.422 120.500 -0.366 0.000 2.651 38 R HA 0.558 4.898 4.340 -0.000 0.000 0.278 38 R C -1.400 174.713 176.300 -0.312 0.000 1.010 38 R CA -0.693 55.281 56.100 -0.211 0.000 0.896 38 R CB 1.596 31.836 30.300 -0.100 0.000 1.211 38 R HN -0.108 nan 8.270 nan 0.000 0.456 39 F N -0.660 119.385 119.950 0.158 0.000 2.629 39 F HA 0.325 4.852 4.527 -0.000 0.000 0.316 39 F C 0.797 176.739 175.800 0.236 0.000 1.081 39 F CA -0.721 57.387 58.000 0.179 0.000 0.954 39 F CB 2.096 41.181 39.000 0.142 0.000 1.337 39 F HN 0.336 nan 8.300 nan 0.000 0.474 40 T N 2.930 117.706 114.554 0.371 0.000 2.937 40 T HA 0.113 4.462 4.350 -0.000 0.000 0.316 40 T C -1.600 173.220 174.700 0.201 0.000 1.079 40 T CA -0.953 61.273 62.100 0.211 0.000 1.131 40 T CB 0.597 69.540 68.868 0.125 0.000 1.000 40 T HN 0.413 nan 8.240 nan 0.000 0.549 41 P HA 0.153 nan 4.420 nan 0.000 0.256 41 P C 0.367 177.534 177.300 -0.222 0.000 1.335 41 P CA 0.208 63.211 63.100 -0.161 0.000 0.808 41 P CB -0.372 31.110 31.700 -0.363 0.000 1.305 42 F N 0.151 120.167 119.950 0.110 0.000 2.797 42 F HA 0.048 4.575 4.527 -0.000 0.000 0.302 42 F C 1.886 177.755 175.800 0.114 0.000 1.130 42 F CA 0.181 58.242 58.000 0.102 0.000 1.387 42 F CB -0.949 38.101 39.000 0.082 0.000 1.107 42 F HN -0.063 nan 8.300 nan 0.000 0.577 43 T N -3.160 111.544 114.554 0.251 0.000 2.770 43 T HA 0.117 4.467 4.350 -0.000 0.000 0.281 43 T C 1.494 176.320 174.700 0.211 0.000 0.981 43 T CA -0.102 62.145 62.100 0.245 0.000 0.955 43 T CB 1.091 70.079 68.868 0.200 0.000 1.060 43 T HN 0.010 nan 8.240 nan 0.000 0.531 44 T N 0.822 115.518 114.554 0.237 0.000 2.777 44 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 44 T C 2.181 176.917 174.700 0.061 0.000 1.040 44 T CA 1.752 63.928 62.100 0.127 0.000 1.141 44 T CB -0.966 67.949 68.868 0.078 0.000 0.868 44 T HN 0.784 nan 8.240 nan 0.000 0.444 45 T N 2.544 117.146 114.554 0.081 0.000 2.653 45 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 45 T C 1.592 176.304 174.700 0.020 0.000 1.035 45 T CA 1.532 63.662 62.100 0.050 0.000 1.154 45 T CB -0.649 68.264 68.868 0.075 0.000 0.862 45 T HN 0.469 nan 8.240 nan 0.000 0.441 46 D N 0.409 120.826 120.400 0.028 0.000 2.315 46 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 46 D C 1.769 178.010 176.300 -0.098 0.000 0.977 46 D CA 0.749 54.733 54.000 -0.026 0.000 0.894 46 D CB 0.008 40.793 40.800 -0.026 0.000 0.910 46 D HN 0.293 nan 8.370 nan 0.000 0.490 47 V N 0.765 120.632 119.914 -0.078 0.000 3.307 47 V HA 0.091 4.211 4.120 -0.000 0.000 0.253 47 V C 1.064 177.091 176.094 -0.112 0.000 1.149 47 V CA 0.154 62.376 62.300 -0.131 0.000 1.112 47 V CB 0.141 31.924 31.823 -0.066 0.000 0.777 47 V HN 0.091 nan 8.190 nan 0.000 0.464 48 A N 0.470 123.245 122.820 -0.075 0.000 2.524 48 A HA 0.484 4.804 4.320 -0.000 0.000 0.250 48 A C 1.781 179.324 177.584 -0.068 0.000 1.078 48 A CA 0.609 52.607 52.037 -0.064 0.000 0.761 48 A CB 0.276 19.242 19.000 -0.055 0.000 1.012 48 A HN 0.546 nan 8.150 nan 0.000 0.500 49 A N 2.700 125.491 122.820 -0.048 0.000 1.915 49 A HA 0.149 4.468 4.320 -0.000 0.000 0.220 49 A C 2.214 179.762 177.584 -0.060 0.000 1.198 49 A CA 2.398 54.414 52.037 -0.035 0.000 0.647 49 A CB -1.040 17.956 19.000 -0.007 0.000 0.825 49 A HN 2.765 nan 8.150 nan 0.000 0.456 50 G N -2.907 105.850 108.800 -0.071 0.000 2.157 50 G HA2 -0.089 3.870 3.960 -0.000 0.000 0.239 50 G HA3 -0.089 3.870 3.960 -0.000 0.000 0.239 50 G C 0.059 174.927 174.900 -0.055 0.000 0.982 50 G CA 0.297 45.361 45.100 -0.060 0.000 0.650 50 G HN 1.332 nan 8.290 nan 0.000 0.527 51 L N 0.329 121.493 121.223 -0.098 0.000 2.349 51 L HA 0.728 5.068 4.340 -0.000 0.000 0.275 51 L C 0.303 177.148 176.870 -0.041 0.000 1.115 51 L CA -1.513 53.263 54.840 -0.106 0.000 0.820 51 L CB 0.562 42.458 42.059 -0.271 0.000 1.135 51 L HN 0.214 nan 8.230 nan 0.000 0.445 52 W N 7.036 128.257 121.300 -0.130 0.000 2.387 52 W HA 0.497 5.157 4.660 -0.001 0.000 0.310 52 W C -0.524 175.863 176.519 -0.219 0.000 1.181 52 W CA -0.104 57.198 57.345 -0.072 0.000 1.333 52 W CB 0.209 29.721 29.460 0.087 0.000 1.286 52 W HN 0.709 nan 8.180 nan 0.000 0.455 53 Q N 7.554 127.017 119.800 -0.561 0.000 2.548 53 Q HA 0.219 4.559 4.340 -0.000 0.000 0.232 53 Q C -2.694 172.889 176.000 -0.694 0.000 0.838 53 Q CA -1.253 54.071 55.803 -0.800 0.000 1.032 53 Q CB 1.741 30.154 28.738 -0.541 0.000 1.548 53 Q HN 0.172 nan 8.270 nan 0.000 0.479 54 P HA 0.076 nan 4.420 nan 0.000 0.302 54 P C -1.368 176.069 177.300 0.228 0.000 1.301 54 P CA -0.220 62.704 63.100 -0.294 0.000 0.745 54 P CB 0.219 31.634 31.700 -0.474 0.000 1.331 55 Y N -0.575 119.823 120.300 0.163 0.000 2.354 55 Y HA 0.166 4.716 4.550 -0.000 0.000 0.322 55 Y C 1.815 178.064 175.900 0.582 0.000 1.253 55 Y CA 0.154 58.493 58.100 0.399 0.000 1.272 55 Y CB 0.135 38.711 38.460 0.194 0.000 1.255 55 Y HN 0.492 nan 8.280 nan 0.000 0.500 56 T N -0.148 114.165 114.554 -0.401 0.000 2.592 56 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 56 T C 1.068 175.563 174.700 -0.342 0.000 1.060 56 T CA 1.737 63.632 62.100 -0.342 0.000 1.167 56 T CB -0.893 67.753 68.868 -0.369 0.000 0.863 56 T HN 0.506 nan 8.240 nan 0.000 0.431 57 S N 1.206 116.522 115.700 -0.641 0.000 2.616 57 S HA 0.252 4.721 4.470 -0.000 0.000 0.277 57 S C -0.145 174.519 174.600 0.107 0.000 1.234 57 S CA -0.891 57.242 58.200 -0.112 0.000 1.028 57 S CB 0.450 63.653 63.200 0.005 0.000 0.988 57 S HN 0.535 nan 8.310 nan 0.000 0.522 58 E N 3.424 123.585 120.200 -0.065 0.000 2.414 58 E HA 0.143 4.493 4.350 -0.000 0.000 0.263 58 E C -2.157 174.298 176.600 -0.243 0.000 1.000 58 E CA -1.289 54.827 56.400 -0.473 0.000 0.914 58 E CB -0.368 29.062 29.700 -0.451 0.000 0.948 58 E HN 0.463 nan 8.360 nan 0.000 0.444 59 P HA -0.091 nan 4.420 nan 0.000 0.266 59 P C 0.698 177.918 177.300 -0.133 0.000 1.195 59 P CA 0.068 63.081 63.100 -0.144 0.000 0.768 59 P CB 0.979 32.580 31.700 -0.166 0.000 0.838 60 S N 2.474 118.128 115.700 -0.078 0.000 2.370 60 S HA -0.146 4.323 4.470 -0.000 0.000 0.226 60 S C 0.712 175.255 174.600 -0.096 0.000 1.033 60 S CA 0.840 58.998 58.200 -0.070 0.000 1.011 60 S CB -0.813 62.359 63.200 -0.047 0.000 0.852 60 S HN 0.532 nan 8.310 nan 0.000 0.457 61 N N 2.809 121.445 118.700 -0.107 0.000 2.469 61 N HA 0.215 4.955 4.740 -0.000 0.000 0.239 61 N C -2.137 173.248 175.510 -0.208 0.000 1.053 61 N CA -1.497 51.469 53.050 -0.140 0.000 0.937 61 N CB 1.587 40.004 38.487 -0.117 0.000 1.163 61 N HN 0.430 nan 8.380 nan 0.000 0.509 62 P HA -0.186 nan 4.420 nan 0.000 0.219 62 P C 0.890 178.019 177.300 -0.286 0.000 1.146 62 P CA 1.250 64.213 63.100 -0.229 0.000 0.808 62 P CB 0.403 31.997 31.700 -0.177 0.000 0.779 63 Q N -0.049 119.531 119.800 -0.366 0.000 2.226 63 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 63 Q C 2.152 177.662 176.000 -0.816 0.000 0.975 63 Q CA 1.155 56.613 55.803 -0.575 0.000 0.866 63 Q CB -0.321 27.996 28.738 -0.702 0.000 0.915 63 Q HN 0.450 nan 8.270 nan 0.000 0.440 64 E N 0.236 120.066 120.200 -0.617 0.000 2.110 64 E HA -0.207 4.142 4.350 -0.000 0.000 0.193 64 E C 1.962 178.536 176.600 -0.043 0.000 0.988 64 E CA 0.868 57.074 56.400 -0.323 0.000 0.804 64 E CB -0.133 29.539 29.700 -0.047 0.000 0.745 64 E HN 0.371 nan 8.360 nan 0.000 0.458 65 A N 1.965 124.746 122.820 -0.065 0.000 1.917 65 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 65 A C 1.842 179.534 177.584 0.180 0.000 1.182 65 A CA 1.718 53.854 52.037 0.164 0.000 0.633 65 A CB -0.529 18.507 19.000 0.060 0.000 0.819 65 A HN 0.162 nan 8.150 nan 0.000 0.448 66 N N -0.773 117.928 118.700 0.001 0.000 2.166 66 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 66 N C 1.445 177.110 175.510 0.258 0.000 1.019 66 N CA 1.386 54.483 53.050 0.079 0.000 0.856 66 N CB -0.479 37.994 38.487 -0.023 0.000 0.993 66 N HN 0.715 nan 8.380 nan 0.000 0.426 67 W N 2.097 123.492 121.300 0.158 0.000 2.338 67 W HA 0.011 4.671 4.660 -0.000 0.000 0.304 67 W C 1.980 178.647 176.519 0.247 0.000 1.212 67 W CA 0.392 57.839 57.345 0.170 0.000 1.264 67 W CB -1.271 28.270 29.460 0.135 0.000 1.142 67 W HN 0.139 nan 8.180 nan 0.000 0.512 68 N N 0.250 119.246 118.700 0.493 0.000 2.069 68 N HA -0.210 4.529 4.740 -0.000 0.000 0.191 68 N C 1.726 177.647 175.510 0.684 0.000 1.031 68 N CA 1.773 55.124 53.050 0.502 0.000 0.852 68 N CB -0.945 37.753 38.487 0.352 0.000 1.018 68 N HN 0.339 nan 8.380 nan 0.000 0.423 69 Q N 0.880 120.992 119.800 0.520 0.000 2.050 69 Q HA -0.153 4.186 4.340 -0.000 0.000 0.202 69 Q C 1.914 178.157 176.000 0.405 0.000 0.980 69 Q CA 1.481 57.541 55.803 0.429 0.000 0.840 69 Q CB 0.027 28.940 28.738 0.292 0.000 0.898 69 Q HN 0.453 nan 8.270 nan 0.000 0.424 70 Q N -0.734 119.299 119.800 0.388 0.000 2.112 70 Q HA -0.174 4.165 4.340 -0.000 0.000 0.206 70 Q C 2.094 178.340 176.000 0.411 0.000 0.987 70 Q CA 1.875 57.902 55.803 0.374 0.000 0.858 70 Q CB -0.189 28.779 28.738 0.384 0.000 0.905 70 Q HN 0.387 nan 8.270 nan 0.000 0.420 71 T N 0.958 115.790 114.554 0.464 0.000 2.708 71 T HA -0.166 4.183 4.350 -0.000 0.000 0.266 71 T C 1.382 176.309 174.700 0.377 0.000 1.037 71 T CA 1.200 63.565 62.100 0.441 0.000 1.146 71 T CB -0.444 68.716 68.868 0.486 0.000 0.865 71 T HN 0.248 nan 8.240 nan 0.000 0.435 72 F N 2.939 123.017 119.950 0.214 0.000 2.126 72 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 72 F C 2.081 177.786 175.800 -0.159 0.000 1.096 72 F CA 1.247 59.064 58.000 -0.305 0.000 1.255 72 F CB -0.343 38.209 39.000 -0.747 0.000 0.997 72 F HN 0.088 nan 8.300 nan 0.000 0.479 73 N N -0.453 118.336 118.700 0.148 0.000 2.106 73 N HA -0.256 4.484 4.740 -0.000 0.000 0.188 73 N C 1.815 177.320 175.510 -0.008 0.000 1.029 73 N CA 1.714 54.797 53.050 0.055 0.000 0.848 73 N CB -1.349 37.226 38.487 0.147 0.000 1.007 73 N HN 0.494 nan 8.380 nan 0.000 0.423 74 Y N 2.031 122.284 120.300 -0.079 0.000 2.151 74 Y HA -0.175 4.374 4.550 -0.000 0.000 0.284 74 Y C 2.106 177.923 175.900 -0.138 0.000 1.166 74 Y CA 1.475 59.469 58.100 -0.176 0.000 1.163 74 Y CB -0.444 37.719 38.460 -0.494 0.000 0.974 74 Y HN -0.014 nan 8.280 nan 0.000 0.511 75 L N -0.532 120.578 121.223 -0.190 0.000 1.988 75 L HA -0.246 4.094 4.340 -0.000 0.000 0.207 75 L C 2.631 179.261 176.870 -0.400 0.000 1.071 75 L CA 1.384 55.989 54.840 -0.391 0.000 0.744 75 L CB -0.964 40.870 42.059 -0.374 0.000 0.893 75 L HN 0.293 nan 8.230 nan 0.000 0.433 76 L N 0.343 121.248 121.223 -0.530 0.000 2.051 76 L HA -0.304 4.036 4.340 -0.000 0.000 0.214 76 L C 2.958 179.665 176.870 -0.272 0.000 1.076 76 L CA 2.089 56.662 54.840 -0.446 0.000 0.758 76 L CB -0.429 41.384 42.059 -0.410 0.000 0.890 76 L HN 0.518 nan 8.230 nan 0.000 0.433 77 S N -1.715 113.842 115.700 -0.239 0.000 2.419 77 S HA -0.259 4.210 4.470 -0.000 0.000 0.235 77 S C 1.481 175.878 174.600 -0.338 0.000 1.019 77 S CA 1.473 59.520 58.200 -0.255 0.000 0.982 77 S CB -0.675 62.357 63.200 -0.280 0.000 0.789 77 S HN 0.579 nan 8.310 nan 0.000 0.490 78 H N 0.248 119.097 119.070 -0.369 0.000 2.539 78 H HA 0.399 4.955 4.556 -0.000 0.000 0.267 78 H C -0.082 175.079 175.328 -0.278 0.000 0.982 78 H CA -0.155 55.684 56.048 -0.349 0.000 1.146 78 H CB 0.037 29.506 29.762 -0.487 0.000 1.382 78 H HN 0.327 nan 8.280 nan 0.000 0.577 79 I N 1.213 121.688 120.570 -0.158 0.000 2.347 79 I HA 0.179 4.348 4.170 -0.000 0.000 0.294 79 I C 1.274 177.321 176.117 -0.118 0.000 1.090 79 I CA 0.654 61.866 61.300 -0.147 0.000 1.314 79 I CB 0.218 38.119 38.000 -0.166 0.000 1.423 79 I HN 0.561 nan 8.210 nan 0.000 0.503 80 G N 4.752 113.494 108.800 -0.097 0.000 2.705 80 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 80 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 80 G C 0.454 175.313 174.900 -0.069 0.000 1.015 80 G CA 0.103 45.156 45.100 -0.077 0.000 0.743 80 G HN 0.610 nan 8.290 nan 0.000 0.476 81 S N 1.875 117.526 115.700 -0.080 0.000 2.572 81 S HA 0.503 4.973 4.470 -0.000 0.000 0.279 81 S C -0.523 174.049 174.600 -0.048 0.000 1.341 81 S CA -0.042 58.122 58.200 -0.060 0.000 1.043 81 S CB 1.410 64.577 63.200 -0.054 0.000 0.887 81 S HN 0.093 nan 8.310 nan 0.000 0.516 82 P HA 0.070 nan 4.420 nan 0.000 0.239 82 P C 0.329 177.617 177.300 -0.019 0.000 1.184 82 P CA 0.607 63.694 63.100 -0.021 0.000 0.760 82 P CB -0.022 31.675 31.700 -0.005 0.000 0.884 83 N N -0.466 118.221 118.700 -0.022 0.000 2.368 83 N HA 0.074 4.814 4.740 -0.000 0.000 0.178 83 N C 1.697 177.134 175.510 -0.122 0.000 1.076 83 N CA 0.652 53.686 53.050 -0.026 0.000 0.889 83 N CB -0.229 38.287 38.487 0.049 0.000 1.040 83 N HN -0.009 nan 8.380 nan 0.000 0.463 84 A N 1.660 124.388 122.820 -0.154 0.000 1.944 84 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 84 A C 2.273 179.720 177.584 -0.228 0.000 1.237 84 A CA 2.496 54.393 52.037 -0.234 0.000 0.668 84 A CB -0.815 18.076 19.000 -0.181 0.000 0.830 84 A HN 0.344 nan 8.150 nan 0.000 0.471 85 A N -1.327 121.405 122.820 -0.145 0.000 2.072 85 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 85 A C 1.801 179.320 177.584 -0.109 0.000 1.156 85 A CA 1.175 53.138 52.037 -0.123 0.000 0.701 85 A CB -0.388 18.564 19.000 -0.080 0.000 0.816 85 A HN 0.560 nan 8.150 nan 0.000 0.458 86 N N -0.676 117.968 118.700 -0.094 0.000 2.396 86 N HA -0.038 4.702 4.740 -0.000 0.000 0.180 86 N C 1.441 176.899 175.510 -0.087 0.000 1.028 86 N CA 0.980 54.010 53.050 -0.034 0.000 0.893 86 N CB -0.219 38.288 38.487 0.034 0.000 0.967 86 N HN 0.584 nan 8.380 nan 0.000 0.440 87 M N -0.355 119.061 119.600 -0.306 0.000 2.618 87 M HA 0.087 4.567 4.480 -0.000 0.000 0.240 87 M C 0.485 176.589 176.300 -0.326 0.000 1.123 87 M CA 0.367 55.297 55.300 -0.616 0.000 1.060 87 M CB 0.242 32.219 32.600 -1.038 0.000 1.535 87 M HN 0.212 nan 8.290 nan 0.000 0.507 88 G N 1.465 110.140 108.800 -0.208 0.000 2.132 88 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.234 88 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.234 88 G C -0.221 174.552 174.900 -0.212 0.000 0.989 88 G CA -0.044 44.965 45.100 -0.153 0.000 0.676 88 G HN 0.452 nan 8.290 nan 0.000 0.522 89 L N 1.349 122.411 121.223 -0.269 0.000 2.325 89 L HA 0.831 5.171 4.340 -0.000 0.000 0.278 89 L C 0.467 177.224 176.870 -0.189 0.000 1.023 89 L CA 0.242 54.922 54.840 -0.268 0.000 0.811 89 L CB 1.991 43.828 42.059 -0.370 0.000 1.249 89 L HN 0.518 nan 8.230 nan 0.000 0.431 90 T N 1.030 115.493 114.554 -0.151 0.000 2.977 90 T HA 0.420 4.769 4.350 -0.000 0.000 0.345 90 T C -2.949 171.702 174.700 -0.082 0.000 1.562 90 T CA -1.325 60.709 62.100 -0.109 0.000 1.090 90 T CB 1.726 70.550 68.868 -0.074 0.000 1.383 90 T HN 0.183 nan 8.240 nan 0.000 0.484 91 P HA 0.591 nan 4.420 nan 0.000 0.274 91 P C -1.047 176.257 177.300 0.007 0.000 1.231 91 P CA -0.525 62.554 63.100 -0.034 0.000 0.790 91 P CB 0.750 32.429 31.700 -0.033 0.000 0.951 92 V N 1.005 120.952 119.914 0.055 0.000 2.932 92 V HA 0.392 4.512 4.120 -0.000 0.000 0.307 92 V C -0.360 175.766 176.094 0.053 0.000 1.147 92 V CA -0.524 61.822 62.300 0.077 0.000 0.951 92 V CB 2.247 34.192 31.823 0.204 0.000 1.031 92 V HN 0.404 nan 8.190 nan 0.000 0.426 93 S N 1.088 116.707 115.700 -0.135 0.000 2.621 93 S HA 1.003 5.473 4.470 -0.000 0.000 0.302 93 S C 0.165 174.122 174.600 -1.072 0.000 1.093 93 S CA -0.004 57.940 58.200 -0.427 0.000 1.017 93 S CB 1.995 65.058 63.200 -0.229 0.000 1.077 93 S HN 1.456 nan 8.310 nan 0.000 0.517 94 G N 0.346 108.058 108.800 -1.812 0.000 2.356 94 G HA2 0.486 4.445 3.960 -0.000 0.000 0.294 94 G HA3 0.486 4.445 3.960 -0.000 0.000 0.294 94 G C -2.428 171.509 174.900 -1.604 0.000 1.423 94 G CA -0.746 43.028 45.100 -2.210 0.000 0.806 94 G HN 0.474 nan 8.290 nan 0.000 0.527 95 Y N 0.423 120.387 120.300 -0.560 0.000 2.361 95 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 95 Y C 0.595 176.480 175.900 -0.025 0.000 1.101 95 Y CA -0.910 57.087 58.100 -0.171 0.000 1.137 95 Y CB 1.746 40.069 38.460 -0.228 0.000 1.207 95 Y HN 0.247 nan 8.280 nan 0.000 0.463 96 N N 3.921 122.668 118.700 0.079 0.000 2.518 96 N HA 0.372 5.112 4.740 -0.000 0.000 0.254 96 N C -1.402 173.806 175.510 -0.503 0.000 0.979 96 N CA -0.322 52.641 53.050 -0.146 0.000 0.930 96 N CB 1.252 39.743 38.487 0.008 0.000 1.152 96 N HN 0.534 nan 8.380 nan 0.000 0.505 97 L N 2.574 123.378 121.223 -0.697 0.000 2.325 97 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 97 L C -0.491 175.932 176.870 -0.746 0.000 1.054 97 L CA -0.514 53.892 54.840 -0.724 0.000 0.804 97 L CB 0.587 41.954 42.059 -1.154 0.000 1.200 97 L HN 0.269 nan 8.230 nan 0.000 0.436 98 F N 0.174 120.140 119.950 0.027 0.000 2.620 98 F HA 0.472 4.999 4.527 -0.000 0.000 0.320 98 F C 0.797 176.782 175.800 0.308 0.000 1.069 98 F CA -0.826 57.270 58.000 0.159 0.000 0.953 98 F CB 1.794 40.831 39.000 0.062 0.000 1.322 98 F HN 0.259 nan 8.300 nan 0.000 0.479 99 R N 0.205 120.969 120.500 0.440 0.000 2.334 99 R HA 0.195 4.535 4.340 -0.000 0.000 0.216 99 R C -0.780 175.623 176.300 0.171 0.000 0.905 99 R CA 0.237 56.487 56.100 0.250 0.000 1.064 99 R CB 0.277 30.672 30.300 0.157 0.000 1.046 99 R HN 0.797 nan 8.270 nan 0.000 0.508 100 E N -2.122 118.179 120.200 0.168 0.000 2.403 100 E HA 0.329 4.679 4.350 -0.000 0.000 0.280 100 E C -1.651 174.814 176.600 -0.226 0.000 1.101 100 E CA -0.994 55.421 56.400 0.025 0.000 0.856 100 E CB 0.387 30.075 29.700 -0.019 0.000 1.303 100 E HN -0.026 nan 8.360 nan 0.000 0.441 101 A N 0.955 123.530 122.820 -0.409 0.000 2.531 101 A HA 0.478 4.798 4.320 -0.000 0.000 0.236 101 A C -0.262 176.806 177.584 -0.859 0.000 1.062 101 A CA 0.061 51.463 52.037 -1.058 0.000 0.760 101 A CB 0.390 19.066 19.000 -0.540 0.000 0.995 101 A HN 0.413 nan 8.150 nan 0.000 0.501 102 V N 4.471 123.706 119.914 -1.132 0.000 2.932 102 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 102 V C -2.279 173.641 176.094 -0.291 0.000 1.147 102 V CA -1.156 60.759 62.300 -0.642 0.000 0.951 102 V CB 2.372 33.600 31.823 -0.993 0.000 1.031 102 V HN 0.955 nan 8.190 nan 0.000 0.426 103 P HA 0.184 nan 4.420 nan 0.000 0.269 103 P C -0.868 176.425 177.300 -0.012 0.000 1.215 103 P CA -0.239 62.816 63.100 -0.076 0.000 0.780 103 P CB 0.491 32.126 31.700 -0.108 0.000 0.898 104 D N 2.459 122.785 120.400 -0.122 0.000 2.443 104 D HA 0.116 4.755 4.640 -0.000 0.000 0.239 104 D C -1.789 174.079 176.300 -0.720 0.000 1.136 104 D CA -0.722 52.985 54.000 -0.487 0.000 0.879 104 D CB -0.573 39.895 40.800 -0.553 0.000 1.195 104 D HN 0.312 nan 8.370 nan 0.000 0.443 105 P HA -0.005 nan 4.420 nan 0.000 0.274 105 P C 0.459 177.082 177.300 -1.128 0.000 1.231 105 P CA -0.280 62.000 63.100 -1.368 0.000 0.790 105 P CB 0.315 30.390 31.700 -2.708 0.000 0.951 106 Y N 1.231 121.104 120.300 -0.712 0.000 2.333 106 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 106 Y C 1.777 177.501 175.900 -0.294 0.000 1.144 106 Y CA 0.515 58.381 58.100 -0.389 0.000 1.228 106 Y CB -1.201 37.161 38.460 -0.162 0.000 0.985 106 Y HN 0.402 nan 8.280 nan 0.000 0.542 107 W N 3.516 124.363 121.300 -0.755 0.000 3.180 107 W HA 0.169 4.829 4.660 -0.000 0.000 0.254 107 W C 1.579 177.855 176.519 -0.405 0.000 1.318 107 W CA 0.317 57.360 57.345 -0.503 0.000 1.608 107 W CB -0.575 28.604 29.460 -0.469 0.000 1.124 107 W HN 0.292 nan 8.180 nan 0.000 0.694 108 K N 1.454 121.396 120.400 -0.764 0.000 2.144 108 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 108 K C 0.883 177.263 176.600 -0.366 0.000 1.047 108 K CA 2.384 58.078 56.287 -0.989 0.000 0.927 108 K CB -0.582 30.932 32.500 -1.642 0.000 0.716 108 K HN -0.060 nan 8.250 nan 0.000 0.454 109 D N -0.158 120.099 120.400 -0.238 0.000 2.339 109 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 109 D C 1.590 177.834 176.300 -0.093 0.000 1.050 109 D CA 0.474 54.406 54.000 -0.113 0.000 0.856 109 D CB 0.158 40.903 40.800 -0.090 0.000 0.922 109 D HN 0.349 nan 8.370 nan 0.000 0.518 110 M N 0.462 119.995 119.600 -0.112 0.000 2.288 110 M HA -0.029 4.451 4.480 -0.000 0.000 0.266 110 M C 1.083 176.960 176.300 -0.705 0.000 1.072 110 M CA 0.504 55.633 55.300 -0.286 0.000 1.132 110 M CB 0.422 32.916 32.600 -0.177 0.000 1.386 110 M HN -0.164 nan 8.290 nan 0.000 0.432 111 V N -0.674 118.960 119.914 -0.466 0.000 3.336 111 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 111 V C -0.015 176.021 176.094 -0.097 0.000 1.073 111 V CA -1.211 60.802 62.300 -0.479 0.000 1.074 111 V CB 0.494 32.297 31.823 -0.033 0.000 1.161 111 V HN 0.121 nan 8.190 nan 0.000 0.460 112 L N 2.312 123.569 121.223 0.057 0.000 2.290 112 L HA 0.615 4.954 4.340 -0.000 0.000 0.284 112 L C 1.301 178.250 176.870 0.132 0.000 1.078 112 L CA 0.325 55.230 54.840 0.110 0.000 0.815 112 L CB 0.562 42.702 42.059 0.134 0.000 1.162 112 L HN 1.218 nan 8.230 nan 0.000 0.435 113 G N 2.753 111.629 108.800 0.128 0.000 2.176 113 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.252 113 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.252 113 G C 0.064 175.064 174.900 0.167 0.000 1.024 113 G CA -0.283 44.902 45.100 0.141 0.000 0.755 113 G HN 0.530 nan 8.290 nan 0.000 0.507 114 F N 1.448 121.434 119.950 0.061 0.000 2.629 114 F HA 0.443 4.970 4.527 -0.000 0.000 0.377 114 F C 0.999 176.824 175.800 0.042 0.000 1.101 114 F CA 0.996 59.020 58.000 0.040 0.000 1.301 114 F CB 0.478 39.429 39.000 -0.082 0.000 1.062 114 F HN 0.729 nan 8.300 nan 0.000 0.583 115 R N 3.888 123.963 120.500 -0.708 0.000 2.709 115 R HA 0.404 4.743 4.340 -0.000 0.000 0.270 115 R C -1.997 174.086 176.300 -0.361 0.000 1.038 115 R CA -1.253 54.667 56.100 -0.300 0.000 0.872 115 R CB 0.920 31.169 30.300 -0.085 0.000 1.259 115 R HN 0.519 nan 8.270 nan 0.000 0.473 116 K N 2.047 122.373 120.400 -0.123 0.000 2.218 116 K HA 0.316 4.636 4.320 -0.000 0.000 0.276 116 K C -0.157 176.426 176.600 -0.030 0.000 1.022 116 K CA -0.581 55.682 56.287 -0.039 0.000 0.946 116 K CB 0.853 33.344 32.500 -0.015 0.000 1.000 116 K HN 0.338 nan 8.250 nan 0.000 0.468 117 L N 1.854 123.075 121.223 -0.002 0.000 2.452 117 L HA 0.090 4.430 4.340 -0.000 0.000 0.267 117 L C 1.173 178.053 176.870 0.017 0.000 1.188 117 L CA -0.218 54.659 54.840 0.061 0.000 0.821 117 L CB 0.453 42.603 42.059 0.152 0.000 1.102 117 L HN 0.781 nan 8.230 nan 0.000 0.470 118 T N -1.371 113.206 114.554 0.037 0.000 2.881 118 T HA 0.320 4.669 4.350 -0.000 0.000 0.278 118 T C -1.923 172.807 174.700 0.051 0.000 0.982 118 T CA -1.781 60.334 62.100 0.025 0.000 0.989 118 T CB 1.601 70.475 68.868 0.011 0.000 1.058 118 T HN 0.334 nan 8.240 nan 0.000 0.529 119 P HA -0.020 nan 4.420 nan 0.000 0.215 119 P C 1.711 179.040 177.300 0.047 0.000 1.157 119 P CA 1.016 64.147 63.100 0.052 0.000 0.863 119 P CB 0.037 31.760 31.700 0.039 0.000 0.787 120 R N 0.080 120.596 120.500 0.026 0.000 2.103 120 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 120 R C 2.229 178.534 176.300 0.009 0.000 1.142 120 R CA 1.508 57.612 56.100 0.007 0.000 0.960 120 R CB -0.690 29.606 30.300 -0.007 0.000 0.858 120 R HN 0.396 nan 8.270 nan 0.000 0.439 121 E N 0.689 120.920 120.200 0.051 0.000 2.051 121 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 121 E C 2.117 178.813 176.600 0.159 0.000 0.991 121 E CA 0.931 57.393 56.400 0.103 0.000 0.799 121 E CB -0.154 29.674 29.700 0.214 0.000 0.748 121 E HN 0.290 nan 8.360 nan 0.000 0.449 122 L N 1.485 122.829 121.223 0.203 0.000 2.187 122 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 122 L C 1.606 178.599 176.870 0.205 0.000 1.100 122 L CA 0.790 55.801 54.840 0.286 0.000 0.765 122 L CB -0.349 41.822 42.059 0.186 0.000 0.904 122 L HN 0.103 nan 8.230 nan 0.000 0.437 123 D N -0.425 120.009 120.400 0.057 0.000 2.317 123 D HA -0.110 4.530 4.640 -0.000 0.000 0.211 123 D C 2.117 178.330 176.300 -0.145 0.000 0.966 123 D CA 0.821 54.815 54.000 -0.012 0.000 0.876 123 D CB -0.041 40.747 40.800 -0.020 0.000 0.927 123 D HN 0.420 nan 8.370 nan 0.000 0.519 124 M N -0.327 119.075 119.600 -0.330 0.000 2.700 124 M HA 0.003 4.483 4.480 -0.000 0.000 0.249 124 M C -0.283 175.424 176.300 -0.989 0.000 1.082 124 M CA 0.790 55.659 55.300 -0.720 0.000 1.077 124 M CB -0.181 31.779 32.600 -1.065 0.000 1.477 124 M HN -0.132 nan 8.290 nan 0.000 0.529 125 F N -0.356 119.578 119.950 -0.026 0.000 2.959 125 F HA 0.331 4.858 4.527 -0.000 0.000 0.379 125 F C -2.003 173.847 175.800 0.083 0.000 1.215 125 F CA -2.190 55.840 58.000 0.049 0.000 1.190 125 F CB 0.292 39.349 39.000 0.095 0.000 1.574 125 F HN -0.158 nan 8.300 nan 0.000 0.575 126 P HA -0.103 nan 4.420 nan 0.000 0.222 126 P C 0.775 178.097 177.300 0.035 0.000 1.147 126 P CA 1.325 64.473 63.100 0.079 0.000 0.790 126 P CB 0.551 32.268 31.700 0.028 0.000 0.780 127 D N -1.205 119.192 120.400 -0.003 0.000 2.110 127 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 127 D C 0.675 176.698 176.300 -0.462 0.000 0.975 127 D CA 0.856 54.675 54.000 -0.301 0.000 0.839 127 D CB -0.946 39.531 40.800 -0.538 0.000 0.996 127 D HN 0.157 nan 8.370 nan 0.000 0.464 128 Y N 0.262 120.605 120.300 0.072 0.000 2.511 128 Y HA 0.159 4.709 4.550 -0.000 0.000 0.347 128 Y C 1.729 177.692 175.900 0.104 0.000 1.257 128 Y CA 0.455 58.595 58.100 0.067 0.000 1.469 128 Y CB 0.541 38.995 38.460 -0.009 0.000 1.353 128 Y HN -0.201 nan 8.280 nan 0.000 0.617 129 R N 0.012 120.673 120.500 0.269 0.000 2.541 129 R HA 0.165 4.505 4.340 -0.000 0.000 0.332 129 R C -1.360 175.123 176.300 0.304 0.000 0.951 129 R CA -0.186 56.047 56.100 0.221 0.000 1.136 129 R CB 0.756 31.153 30.300 0.161 0.000 1.449 129 R HN 0.674 nan 8.270 nan 0.000 0.531 130 Y N -0.638 119.778 120.300 0.193 0.000 2.641 130 Y HA 0.537 5.087 4.550 -0.000 0.000 0.333 130 Y C -0.933 175.096 175.900 0.215 0.000 1.174 130 Y CA -0.492 57.714 58.100 0.177 0.000 1.057 130 Y CB 1.849 40.389 38.460 0.134 0.000 1.322 130 Y HN 0.058 nan 8.280 nan 0.000 0.457 131 G N 1.181 109.825 108.800 -0.261 0.000 2.320 131 G HA2 0.400 4.359 3.960 -0.000 0.000 0.296 131 G HA3 0.400 4.359 3.960 -0.000 0.000 0.296 131 G C -2.401 172.487 174.900 -0.020 0.000 1.306 131 G CA -0.815 44.269 45.100 -0.027 0.000 0.836 131 G HN 0.547 nan 8.290 nan 0.000 0.517 132 W N -1.228 120.139 121.300 0.112 0.000 2.967 132 W HA 0.833 5.492 4.660 -0.000 0.000 0.342 132 W C -1.276 175.210 176.519 -0.055 0.000 1.162 132 W CA -1.669 55.624 57.345 -0.086 0.000 1.085 132 W CB 1.476 30.875 29.460 -0.102 0.000 1.460 132 W HN 0.507 nan 8.180 nan 0.000 0.584 133 F N 2.182 122.060 119.950 -0.120 0.000 2.591 133 F HA 0.549 5.075 4.527 -0.000 0.000 0.309 133 F C -0.846 174.827 175.800 -0.212 0.000 1.098 133 F CA -0.726 57.138 58.000 -0.226 0.000 0.937 133 F CB 1.453 40.283 39.000 -0.283 0.000 1.250 133 F HN 0.533 nan 8.300 nan 0.000 0.447 134 N N 0.844 119.128 118.700 -0.693 0.000 3.348 134 N HA 0.504 5.244 4.740 -0.000 0.000 0.233 134 N C -2.176 173.159 175.510 -0.292 0.000 1.440 134 N CA -1.015 51.930 53.050 -0.175 0.000 0.887 134 N CB 1.900 40.494 38.487 0.178 0.000 1.410 134 N HN 0.354 nan 8.380 nan 0.000 0.502 135 T N 0.132 114.684 114.554 -0.003 0.000 2.888 135 T HA 0.787 5.137 4.350 -0.000 0.000 0.284 135 T C -0.567 174.230 174.700 0.162 0.000 1.017 135 T CA -0.469 61.650 62.100 0.033 0.000 1.022 135 T CB 1.424 70.340 68.868 0.080 0.000 1.013 135 T HN 0.651 nan 8.240 nan 0.000 0.465 136 S N 1.048 116.873 115.700 0.208 0.000 3.070 136 S HA 0.778 5.248 4.470 -0.000 0.000 0.320 136 S C -1.909 172.788 174.600 0.161 0.000 1.215 136 S CA -0.738 57.626 58.200 0.274 0.000 0.956 136 S CB 0.386 63.769 63.200 0.305 0.000 1.337 136 S HN 0.557 nan 8.310 nan 0.000 0.639 137 L N 1.294 122.600 121.223 0.138 0.000 2.309 137 L HA 0.700 5.040 4.340 -0.000 0.000 0.261 137 L C -0.981 175.911 176.870 0.036 0.000 1.021 137 L CA -0.885 53.954 54.840 -0.001 0.000 0.823 137 L CB 1.832 43.785 42.059 -0.176 0.000 1.366 137 L HN 0.561 nan 8.230 nan 0.000 0.423 138 I N 2.275 122.827 120.570 -0.031 0.000 2.466 138 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 138 I C -1.452 174.603 176.117 -0.103 0.000 1.026 138 I CA -0.610 60.667 61.300 -0.037 0.000 1.078 138 I CB 2.510 40.491 38.000 -0.032 0.000 1.249 138 I HN 0.268 nan 8.210 nan 0.000 0.429 139 L N 7.633 128.792 121.223 -0.107 0.000 2.401 139 L HA 0.391 4.730 4.340 -0.000 0.000 0.263 139 L C -0.184 176.606 176.870 -0.134 0.000 1.004 139 L CA -0.238 54.478 54.840 -0.206 0.000 0.881 139 L CB 1.281 43.186 42.059 -0.256 0.000 1.219 139 L HN 0.565 nan 8.230 nan 0.000 0.441 140 E N 2.760 122.896 120.200 -0.108 0.000 2.324 140 E HA 0.313 4.663 4.350 -0.000 0.000 0.271 140 E C 1.010 177.609 176.600 -0.003 0.000 1.028 140 E CA 0.544 56.909 56.400 -0.058 0.000 0.890 140 E CB 1.137 30.801 29.700 -0.059 0.000 1.004 140 E HN 0.810 nan 8.360 nan 0.000 0.431 141 G N 5.334 114.135 108.800 0.002 0.000 2.587 141 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 141 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 141 G C 1.479 176.417 174.900 0.064 0.000 1.240 141 G CA 0.532 45.659 45.100 0.045 0.000 0.794 141 G HN 0.552 nan 8.290 nan 0.000 0.580 142 R N 0.878 121.385 120.500 0.012 0.000 2.096 142 R HA -0.087 4.253 4.340 -0.000 0.000 0.240 142 R C 2.508 178.838 176.300 0.049 0.000 1.139 142 R CA 2.112 58.220 56.100 0.014 0.000 0.952 142 R CB -0.731 29.548 30.300 -0.034 0.000 0.854 142 R HN 0.457 nan 8.270 nan 0.000 0.436 143 K N -1.014 119.414 120.400 0.046 0.000 2.002 143 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 143 K C 2.168 178.871 176.600 0.171 0.000 1.048 143 K CA 1.524 57.856 56.287 0.075 0.000 0.930 143 K CB -0.478 32.040 32.500 0.030 0.000 0.714 143 K HN 0.076 nan 8.250 nan 0.000 0.438 144 Y N 1.726 122.031 120.300 0.009 0.000 2.193 144 Y HA -0.251 4.299 4.550 -0.000 0.000 0.285 144 Y C 1.653 177.644 175.900 0.152 0.000 1.166 144 Y CA 1.413 59.546 58.100 0.055 0.000 1.181 144 Y CB -0.369 38.072 38.460 -0.032 0.000 0.976 144 Y HN 0.069 nan 8.280 nan 0.000 0.520 145 L N -0.441 120.869 121.223 0.144 0.000 1.994 145 L HA -0.308 4.032 4.340 -0.000 0.000 0.208 145 L C 2.519 179.433 176.870 0.074 0.000 1.071 145 L CA 1.918 56.797 54.840 0.066 0.000 0.745 145 L CB -0.767 41.344 42.059 0.087 0.000 0.892 145 L HN 0.265 nan 8.230 nan 0.000 0.431 146 Q N -1.173 118.681 119.800 0.091 0.000 2.096 146 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 146 Q C 1.984 178.043 176.000 0.099 0.000 0.982 146 Q CA 2.181 58.020 55.803 0.059 0.000 0.850 146 Q CB -0.389 28.384 28.738 0.059 0.000 0.901 146 Q HN 0.555 nan 8.270 nan 0.000 0.422 147 W N 1.575 122.868 121.300 -0.012 0.000 2.353 147 W HA -0.169 4.491 4.660 -0.000 0.000 0.319 147 W C 1.811 178.311 176.519 -0.031 0.000 1.207 147 W CA 1.303 58.648 57.345 0.000 0.000 1.291 147 W CB -0.418 29.086 29.460 0.073 0.000 1.159 147 W HN 0.003 nan 8.180 nan 0.000 0.478 148 L N -0.073 121.220 121.223 0.117 0.000 2.043 148 L HA -0.336 4.003 4.340 -0.000 0.000 0.212 148 L C 2.415 179.221 176.870 -0.106 0.000 1.075 148 L CA 2.090 56.884 54.840 -0.077 0.000 0.752 148 L CB -1.403 40.598 42.059 -0.095 0.000 0.891 148 L HN 0.013 nan 8.230 nan 0.000 0.432 149 T N -0.853 113.660 114.554 -0.070 0.000 2.652 149 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 149 T C 1.716 176.270 174.700 -0.242 0.000 1.039 149 T CA 1.601 63.605 62.100 -0.160 0.000 1.153 149 T CB -0.223 68.490 68.868 -0.258 0.000 0.863 149 T HN 0.425 nan 8.240 nan 0.000 0.428 150 E N 0.600 120.656 120.200 -0.239 0.000 2.058 150 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 150 E C 2.623 179.049 176.600 -0.289 0.000 0.997 150 E CA 0.923 57.173 56.400 -0.250 0.000 0.801 150 E CB -0.130 29.448 29.700 -0.205 0.000 0.746 150 E HN 0.139 nan 8.360 nan 0.000 0.450 151 R N 0.865 121.109 120.500 -0.426 0.000 2.094 151 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 151 R C 2.379 178.521 176.300 -0.264 0.000 1.137 151 R CA 1.195 57.038 56.100 -0.428 0.000 0.943 151 R CB -0.949 28.961 30.300 -0.650 0.000 0.850 151 R HN 0.187 nan 8.270 nan 0.000 0.433 152 L N -0.432 120.683 121.223 -0.181 0.000 2.012 152 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 152 L C 2.241 179.060 176.870 -0.086 0.000 1.073 152 L CA 1.936 56.717 54.840 -0.098 0.000 0.748 152 L CB -0.818 41.330 42.059 0.148 0.000 0.891 152 L HN 0.286 nan 8.230 nan 0.000 0.431 153 T N -0.511 114.001 114.554 -0.071 0.000 2.665 153 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 153 T C 1.686 176.317 174.700 -0.116 0.000 1.035 153 T CA 1.785 63.828 62.100 -0.096 0.000 1.151 153 T CB -0.266 68.487 68.868 -0.192 0.000 0.862 153 T HN 0.454 nan 8.240 nan 0.000 0.438 154 E N 0.703 120.818 120.200 -0.143 0.000 2.153 154 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 154 E C 2.248 178.775 176.600 -0.123 0.000 0.988 154 E CA 0.726 57.054 56.400 -0.119 0.000 0.811 154 E CB -0.149 29.477 29.700 -0.124 0.000 0.746 154 E HN 0.391 nan 8.360 nan 0.000 0.466 155 R N -0.124 120.258 120.500 -0.196 0.000 2.323 155 R HA 0.035 4.375 4.340 -0.000 0.000 0.198 155 R C 0.953 177.102 176.300 -0.251 0.000 0.988 155 R CA 0.503 56.432 56.100 -0.284 0.000 1.041 155 R CB 0.152 30.094 30.300 -0.597 0.000 0.926 155 R HN 0.268 nan 8.270 nan 0.000 0.476 156 G N 0.636 109.347 108.800 -0.148 0.000 2.137 156 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 156 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 156 G C 0.077 174.943 174.900 -0.056 0.000 1.002 156 G CA -0.083 44.975 45.100 -0.071 0.000 0.702 156 G HN 0.145 nan 8.290 nan 0.000 0.515 157 V N 0.804 120.666 119.914 -0.087 0.000 2.583 157 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 157 V C 0.841 176.957 176.094 0.036 0.000 1.051 157 V CA -0.030 62.234 62.300 -0.060 0.000 1.010 157 V CB 1.449 33.192 31.823 -0.133 0.000 0.988 157 V HN 0.323 nan 8.190 nan 0.000 0.478 158 K N 3.982 124.378 120.400 -0.008 0.000 2.130 158 K HA 0.557 4.877 4.320 -0.000 0.000 0.268 158 K C -1.218 175.260 176.600 -0.205 0.000 0.983 158 K CA -0.348 55.915 56.287 -0.040 0.000 0.893 158 K CB 1.333 33.804 32.500 -0.048 0.000 1.066 158 K HN 0.375 nan 8.250 nan 0.000 0.450 159 F N 1.796 121.441 119.950 -0.509 0.000 2.458 159 F HA 0.495 5.022 4.527 -0.000 0.000 0.330 159 F C -0.328 175.046 175.800 -0.710 0.000 1.082 159 F CA -0.731 57.058 58.000 -0.352 0.000 0.995 159 F CB 0.895 39.710 39.000 -0.307 0.000 1.170 159 F HN 0.303 nan 8.300 nan 0.000 0.478 160 F N 2.696 122.925 119.950 0.464 0.000 2.573 160 F HA 0.379 4.906 4.527 -0.000 0.000 0.316 160 F C -0.783 175.251 175.800 0.390 0.000 1.148 160 F CA -0.957 57.241 58.000 0.331 0.000 0.940 160 F CB 1.511 40.651 39.000 0.232 0.000 1.214 160 F HN 0.108 nan 8.300 nan 0.000 0.448 161 L N 5.540 127.043 121.223 0.467 0.000 2.363 161 L HA 0.477 4.817 4.340 -0.000 0.000 0.286 161 L C -0.464 176.495 176.870 0.147 0.000 1.106 161 L CA 0.166 55.255 54.840 0.416 0.000 0.859 161 L CB -0.629 41.614 42.059 0.306 0.000 1.223 161 L HN 0.584 nan 8.230 nan 0.000 0.446 162 R N 3.907 124.433 120.500 0.044 0.000 2.651 162 R HA 0.361 4.701 4.340 -0.000 0.000 0.278 162 R C -1.047 175.183 176.300 -0.118 0.000 1.010 162 R CA -1.003 55.031 56.100 -0.109 0.000 0.896 162 R CB 2.168 32.264 30.300 -0.340 0.000 1.211 162 R HN 0.387 nan 8.270 nan 0.000 0.456 163 K N 2.601 122.921 120.400 -0.134 0.000 2.268 163 K HA 0.229 4.549 4.320 -0.000 0.000 0.276 163 K C -0.523 176.002 176.600 -0.124 0.000 1.080 163 K CA -0.398 55.809 56.287 -0.133 0.000 0.910 163 K CB 1.065 33.480 32.500 -0.141 0.000 1.163 163 K HN 0.290 nan 8.250 nan 0.000 0.465 164 V N 4.486 124.343 119.914 -0.094 0.000 2.572 164 V HA -0.040 4.080 4.120 -0.000 0.000 0.291 164 V C 1.445 177.461 176.094 -0.131 0.000 1.039 164 V CA 0.315 62.564 62.300 -0.086 0.000 1.055 164 V CB 1.188 32.993 31.823 -0.030 0.000 0.969 164 V HN 0.959 nan 8.190 nan 0.000 0.482 165 E N 3.586 123.705 120.200 -0.135 0.000 2.075 165 E HA 0.016 4.365 4.350 -0.000 0.000 0.190 165 E C 0.567 177.058 176.600 -0.182 0.000 0.969 165 E CA 0.859 57.172 56.400 -0.144 0.000 0.815 165 E CB 0.449 30.076 29.700 -0.122 0.000 0.776 165 E HN 0.808 nan 8.360 nan 0.000 0.457 166 S N -1.612 113.969 115.700 -0.198 0.000 2.537 166 S HA 0.280 4.749 4.470 -0.000 0.000 0.270 166 S C -0.007 174.467 174.600 -0.210 0.000 1.142 166 S CA -0.820 57.240 58.200 -0.233 0.000 0.870 166 S CB 0.507 63.611 63.200 -0.160 0.000 1.112 166 S HN 0.092 nan 8.310 nan 0.000 0.466 167 F N 1.357 121.304 119.950 -0.005 0.000 2.202 167 F HA 0.010 4.536 4.527 -0.000 0.000 0.301 167 F C 2.581 178.277 175.800 -0.173 0.000 1.082 167 F CA 1.657 59.666 58.000 0.015 0.000 1.313 167 F CB -0.504 38.601 39.000 0.175 0.000 1.024 167 F HN 0.911 nan 8.300 nan 0.000 0.495 168 E N 0.595 120.601 120.200 -0.322 0.000 2.033 168 E HA -0.328 4.022 4.350 -0.000 0.000 0.199 168 E C 2.282 178.610 176.600 -0.453 0.000 1.011 168 E CA 1.744 57.515 56.400 -1.048 0.000 0.815 168 E CB -0.291 28.772 29.700 -1.062 0.000 0.755 168 E HN 0.545 nan 8.360 nan 0.000 0.451 169 E N -0.193 119.850 120.200 -0.261 0.000 2.086 169 E HA -0.253 4.097 4.350 -0.000 0.000 0.205 169 E C 2.092 178.644 176.600 -0.081 0.000 1.027 169 E CA 2.177 58.488 56.400 -0.148 0.000 0.830 169 E CB -0.037 29.594 29.700 -0.115 0.000 0.751 169 E HN 0.232 nan 8.360 nan 0.000 0.456 170 V N 0.995 120.898 119.914 -0.019 0.000 2.427 170 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 170 V C 2.449 178.564 176.094 0.035 0.000 1.051 170 V CA 1.749 64.086 62.300 0.063 0.000 1.048 170 V CB -0.831 31.069 31.823 0.129 0.000 0.666 170 V HN 0.473 nan 8.190 nan 0.000 0.456 171 A N 0.069 122.894 122.820 0.009 0.000 1.855 171 A HA -0.190 4.129 4.320 -0.000 0.000 0.215 171 A C 2.381 179.962 177.584 -0.005 0.000 1.191 171 A CA 1.571 53.627 52.037 0.033 0.000 0.613 171 A CB -0.527 18.520 19.000 0.078 0.000 0.829 171 A HN 0.448 nan 8.150 nan 0.000 0.442 172 R N -0.703 119.750 120.500 -0.078 0.000 2.159 172 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 172 R C 2.245 178.531 176.300 -0.024 0.000 1.131 172 R CA 0.953 57.019 56.100 -0.057 0.000 0.982 172 R CB -0.600 29.643 30.300 -0.095 0.000 0.868 172 R HN 0.572 nan 8.270 nan 0.000 0.453 173 G N -0.549 108.243 108.800 -0.013 0.000 2.440 173 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 173 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 173 G C 1.001 175.905 174.900 0.007 0.000 1.154 173 G CA 1.201 46.303 45.100 0.004 0.000 0.767 173 G HN 0.523 nan 8.290 nan 0.000 0.552 174 G N -1.789 107.019 108.800 0.013 0.000 2.902 174 G HA2 0.320 4.279 3.960 -0.000 0.000 0.215 174 G HA3 0.320 4.279 3.960 -0.000 0.000 0.215 174 G C 0.449 175.359 174.900 0.016 0.000 0.976 174 G CA 0.253 45.361 45.100 0.014 0.000 0.794 174 G HN 1.220 nan 8.290 nan 0.000 0.557 175 A N 0.727 123.557 122.820 0.016 0.000 2.598 175 A HA 0.391 4.711 4.320 -0.000 0.000 0.239 175 A C 1.164 178.763 177.584 0.023 0.000 1.032 175 A CA 1.403 53.447 52.037 0.012 0.000 0.760 175 A CB 0.242 19.255 19.000 0.021 0.000 0.946 175 A HN 0.196 nan 8.150 nan 0.000 0.512 176 D N 0.980 121.392 120.400 0.019 0.000 2.214 176 D HA 0.120 4.760 4.640 -0.000 0.000 0.217 176 D C 0.671 176.978 176.300 0.013 0.000 0.973 176 D CA 1.325 55.335 54.000 0.016 0.000 0.880 176 D CB 0.024 40.831 40.800 0.012 0.000 1.031 176 D HN 0.327 nan 8.370 nan 0.000 0.468 177 V N 0.875 120.808 119.914 0.031 0.000 2.994 177 V HA 0.485 4.605 4.120 -0.000 0.000 0.318 177 V C -0.020 176.082 176.094 0.013 0.000 1.085 177 V CA -0.731 61.587 62.300 0.029 0.000 0.998 177 V CB 2.695 34.580 31.823 0.103 0.000 1.063 177 V HN -0.021 nan 8.190 nan 0.000 0.447 178 I N 3.133 123.689 120.570 -0.022 0.000 2.548 178 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 178 I C -1.356 174.720 176.117 -0.067 0.000 1.103 178 I CA -0.391 60.890 61.300 -0.032 0.000 1.049 178 I CB 2.127 40.111 38.000 -0.026 0.000 1.232 178 I HN 0.330 nan 8.210 nan 0.000 0.429 179 I N 4.651 125.199 120.570 -0.038 0.000 2.328 179 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 179 I C -0.110 176.029 176.117 0.037 0.000 1.012 179 I CA -0.455 60.825 61.300 -0.035 0.000 1.195 179 I CB 1.003 38.974 38.000 -0.049 0.000 1.350 179 I HN 0.515 nan 8.210 nan 0.000 0.464 180 N N 6.053 124.791 118.700 0.064 0.000 2.406 180 N HA 0.205 4.945 4.740 -0.000 0.000 0.251 180 N C -0.751 174.927 175.510 0.279 0.000 1.069 180 N CA -0.127 53.065 53.050 0.236 0.000 0.947 180 N CB 0.591 39.305 38.487 0.378 0.000 1.111 180 N HN 0.553 nan 8.380 nan 0.000 0.497 181 C N 2.713 122.151 119.300 0.231 0.000 3.114 181 C HA 0.212 4.672 4.460 -0.000 0.000 0.215 181 C C 1.393 176.520 174.990 0.228 0.000 1.759 181 C CA -0.546 58.616 59.018 0.240 0.000 1.455 181 C CB -1.223 26.611 27.740 0.157 0.000 2.528 181 C HN 0.817 nan 8.230 nan 0.000 0.511 182 T N -1.992 112.698 114.554 0.227 0.000 3.144 182 T HA 0.412 4.762 4.350 -0.000 0.000 0.249 182 T C 1.320 176.184 174.700 0.274 0.000 1.089 182 T CA 0.743 62.978 62.100 0.226 0.000 0.989 182 T CB 0.149 69.118 68.868 0.167 0.000 0.992 182 T HN 0.985 nan 8.240 nan 0.000 0.540 183 G N 2.115 111.052 108.800 0.228 0.000 2.582 183 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.300 183 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.300 183 G C 1.017 175.908 174.900 -0.015 0.000 1.300 183 G CA 1.347 46.543 45.100 0.160 0.000 0.959 183 G HN 1.109 nan 8.290 nan 0.000 0.548 184 V N -3.297 116.463 119.914 -0.256 0.000 2.527 184 V HA -0.160 3.960 4.120 -0.000 0.000 0.255 184 V C 2.131 178.111 176.094 -0.191 0.000 1.081 184 V CA 2.789 64.879 62.300 -0.351 0.000 1.092 184 V CB -0.768 30.628 31.823 -0.711 0.000 0.673 184 V HN 0.683 nan 8.190 nan 0.000 0.470 185 W N 0.329 121.716 121.300 0.144 0.000 3.377 185 W HA 0.521 5.181 4.660 -0.000 0.000 0.277 185 W C 2.313 178.795 176.519 -0.061 0.000 1.311 185 W CA 0.047 57.433 57.345 0.067 0.000 1.703 185 W CB -0.735 28.756 29.460 0.053 0.000 1.095 185 W HN 0.439 nan 8.180 nan 0.000 0.715 186 A N 0.952 123.763 122.820 -0.016 0.000 2.024 186 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 186 A C 2.390 179.878 177.584 -0.160 0.000 1.164 186 A CA 1.966 53.861 52.037 -0.238 0.000 0.643 186 A CB -1.065 17.337 19.000 -0.997 0.000 0.806 186 A HN 0.281 nan 8.150 nan 0.000 0.451 187 G N -0.106 108.640 108.800 -0.091 0.000 2.476 187 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.218 187 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.218 187 G C 1.508 176.392 174.900 -0.027 0.000 1.164 187 G CA 1.410 46.491 45.100 -0.033 0.000 0.768 187 G HN 0.362 nan 8.290 nan 0.000 0.560 188 V N 1.070 120.966 119.914 -0.030 0.000 2.380 188 V HA -0.177 3.943 4.120 -0.000 0.000 0.251 188 V C 2.851 178.882 176.094 -0.106 0.000 1.063 188 V CA 1.471 63.734 62.300 -0.063 0.000 1.055 188 V CB -0.416 31.370 31.823 -0.061 0.000 0.657 188 V HN 0.351 nan 8.190 nan 0.000 0.455 189 L N -0.937 120.195 121.223 -0.152 0.000 2.217 189 L HA 0.007 4.347 4.340 -0.000 0.000 0.211 189 L C 1.123 177.895 176.870 -0.164 0.000 1.107 189 L CA 1.049 55.673 54.840 -0.360 0.000 0.783 189 L CB -0.093 41.572 42.059 -0.656 0.000 0.919 189 L HN 0.550 nan 8.230 nan 0.000 0.442 190 Q N -0.233 119.591 119.800 0.041 0.000 2.430 190 Q HA 0.294 4.634 4.340 -0.000 0.000 0.253 190 Q C -2.761 173.290 176.000 0.085 0.000 0.945 190 Q CA -1.408 54.485 55.803 0.151 0.000 0.964 190 Q CB 2.335 31.287 28.738 0.357 0.000 1.460 190 Q HN -0.205 nan 8.270 nan 0.000 0.428 191 P HA 0.161 nan 4.420 nan 0.000 0.269 191 P C -1.176 176.161 177.300 0.062 0.000 1.209 191 P CA 0.335 63.463 63.100 0.046 0.000 0.776 191 P CB 0.490 32.212 31.700 0.037 0.000 0.876 192 D N 2.703 123.139 120.400 0.061 0.000 2.351 192 D HA 0.180 4.819 4.640 -0.000 0.000 0.235 192 D C -2.325 174.022 176.300 0.077 0.000 1.331 192 D CA -1.601 52.450 54.000 0.085 0.000 0.959 192 D CB 0.684 41.575 40.800 0.151 0.000 1.432 192 D HN -0.012 nan 8.370 nan 0.000 0.544 193 P HA 0.076 nan 4.420 nan 0.000 0.230 193 P C 1.607 178.941 177.300 0.056 0.000 1.158 193 P CA 0.379 63.511 63.100 0.054 0.000 0.769 193 P CB 0.427 32.151 31.700 0.040 0.000 0.807 194 L N -1.829 119.432 121.223 0.063 0.000 2.156 194 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 194 L C 1.092 178.002 176.870 0.068 0.000 1.095 194 L CA 0.222 55.096 54.840 0.056 0.000 0.770 194 L CB -0.463 41.625 42.059 0.048 0.000 0.914 194 L HN 0.093 nan 8.230 nan 0.000 0.439 195 L N 0.727 122.012 121.223 0.102 0.000 2.380 195 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 195 L C -0.409 176.497 176.870 0.061 0.000 1.138 195 L CA 0.666 55.570 54.840 0.106 0.000 0.832 195 L CB 0.731 42.881 42.059 0.151 0.000 1.124 195 L HN 0.147 nan 8.230 nan 0.000 0.454 196 Q N 5.462 125.262 119.800 0.000 0.000 2.426 196 Q HA 0.373 4.712 4.340 -0.000 0.000 0.278 196 Q C -2.673 173.165 176.000 -0.269 0.000 1.007 196 Q CA -1.753 54.004 55.803 -0.076 0.000 0.850 196 Q CB 2.445 31.160 28.738 -0.040 0.000 1.427 196 Q HN 0.441 nan 8.270 nan 0.000 0.391 197 P HA 0.029 nan 4.420 nan 0.000 0.271 197 P C -0.422 176.635 177.300 -0.405 0.000 1.226 197 P CA 0.173 62.782 63.100 -0.819 0.000 0.765 197 P CB 0.529 31.158 31.700 -1.784 0.000 0.835 198 G N 4.010 112.612 108.800 -0.330 0.000 3.102 198 G HA2 0.250 4.210 3.960 -0.000 0.000 0.345 198 G HA3 0.250 4.210 3.960 -0.000 0.000 0.345 198 G C 0.018 174.639 174.900 -0.465 0.000 1.200 198 G CA -0.595 44.267 45.100 -0.396 0.000 1.163 198 G HN 0.470 nan 8.290 nan 0.000 0.465 199 R N 1.655 122.034 120.500 -0.200 0.000 2.543 199 R HA 0.508 4.848 4.340 -0.000 0.000 0.277 199 R C 0.108 176.295 176.300 -0.188 0.000 1.074 199 R CA 0.122 56.157 56.100 -0.109 0.000 1.076 199 R CB 0.722 31.065 30.300 0.072 0.000 0.993 199 R HN 0.455 nan 8.270 nan 0.000 0.459 200 G N 2.702 111.384 108.800 -0.197 0.000 2.701 200 G HA2 0.237 4.197 3.960 -0.000 0.000 0.300 200 G HA3 0.237 4.197 3.960 -0.000 0.000 0.300 200 G C -1.801 173.064 174.900 -0.058 0.000 1.410 200 G CA -0.520 44.523 45.100 -0.096 0.000 1.014 200 G HN 0.582 nan 8.290 nan 0.000 0.509 201 Q N 0.625 120.430 119.800 0.008 0.000 2.301 201 Q HA 0.801 5.140 4.340 -0.000 0.000 0.267 201 Q C -0.473 175.551 176.000 0.040 0.000 1.035 201 Q CA -0.954 54.863 55.803 0.025 0.000 0.856 201 Q CB 2.156 30.917 28.738 0.038 0.000 1.337 201 Q HN 0.724 nan 8.270 nan 0.000 0.450 202 I N -0.306 120.308 120.570 0.074 0.000 3.006 202 I HA 0.541 4.711 4.170 -0.000 0.000 0.306 202 I C -1.244 174.945 176.117 0.120 0.000 1.250 202 I CA -1.254 60.076 61.300 0.049 0.000 0.996 202 I CB 1.993 40.030 38.000 0.062 0.000 1.261 202 I HN 0.549 nan 8.210 nan 0.000 0.442 203 I N 2.734 123.347 120.570 0.071 0.000 2.377 203 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 203 I C -0.205 175.994 176.117 0.137 0.000 0.987 203 I CA -0.710 60.663 61.300 0.122 0.000 1.185 203 I CB 1.890 39.955 38.000 0.109 0.000 1.341 203 I HN 0.498 nan 8.210 nan 0.000 0.455 204 K N 4.599 125.122 120.400 0.205 0.000 2.211 204 K HA 0.646 4.966 4.320 -0.000 0.000 0.275 204 K C -1.096 175.578 176.600 0.123 0.000 1.024 204 K CA -0.455 55.923 56.287 0.151 0.000 0.887 204 K CB 2.257 34.874 32.500 0.194 0.000 1.084 204 K HN 0.301 nan 8.250 nan 0.000 0.463 205 V N 2.134 122.092 119.914 0.074 0.000 3.040 205 V HA 0.192 4.311 4.120 -0.000 0.000 0.312 205 V C -1.345 174.758 176.094 0.015 0.000 1.115 205 V CA -0.805 61.546 62.300 0.085 0.000 0.998 205 V CB 2.368 34.268 31.823 0.128 0.000 1.042 205 V HN 0.693 nan 8.190 nan 0.000 0.433 206 D N 3.312 123.729 120.400 0.028 0.000 2.396 206 D HA 0.699 5.339 4.640 -0.000 0.000 0.225 206 D C -0.234 176.015 176.300 -0.085 0.000 1.121 206 D CA 0.257 54.251 54.000 -0.010 0.000 0.853 206 D CB 1.338 42.163 40.800 0.042 0.000 1.043 206 D HN 0.780 nan 8.370 nan 0.000 0.500 207 A N 4.800 127.437 122.820 -0.305 0.000 3.277 207 A HA 0.370 4.690 4.320 -0.000 0.000 0.281 207 A C -2.081 174.934 177.584 -0.947 0.000 1.179 207 A CA -0.818 50.655 52.037 -0.941 0.000 0.879 207 A CB 0.820 19.162 19.000 -1.096 0.000 1.374 207 A HN 0.293 nan 8.150 nan 0.000 0.590 208 P HA -0.174 nan 4.420 nan 0.000 0.219 208 P C 1.218 178.491 177.300 -0.045 0.000 1.146 208 P CA 1.491 64.518 63.100 -0.122 0.000 0.808 208 P CB -0.222 31.532 31.700 0.090 0.000 0.779 209 W N -0.661 120.651 121.300 0.020 0.000 2.825 209 W HA 0.123 4.783 4.660 -0.000 0.000 0.243 209 W C -0.105 176.426 176.519 0.019 0.000 1.293 209 W CA -0.280 57.075 57.345 0.017 0.000 1.403 209 W CB -1.490 27.977 29.460 0.012 0.000 1.134 209 W HN -0.225 nan 8.180 nan 0.000 0.666 210 L N 3.246 124.189 121.223 -0.466 0.000 2.283 210 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 210 L C 1.070 177.887 176.870 -0.088 0.000 1.073 210 L CA -0.316 54.383 54.840 -0.235 0.000 0.822 210 L CB 0.701 42.557 42.059 -0.338 0.000 1.186 210 L HN -0.049 nan 8.230 nan 0.000 0.436 211 K N 1.364 121.769 120.400 0.008 0.000 2.353 211 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 211 K C -0.119 176.490 176.600 0.015 0.000 1.031 211 K CA 0.096 56.394 56.287 0.017 0.000 1.079 211 K CB 0.292 32.819 32.500 0.045 0.000 0.857 211 K HN 0.503 nan 8.250 nan 0.000 0.535 212 N N 0.988 119.703 118.700 0.025 0.000 2.265 212 N HA 0.264 5.004 4.740 -0.000 0.000 0.300 212 N C -0.530 174.981 175.510 0.001 0.000 1.148 212 N CA -0.685 52.341 53.050 -0.040 0.000 0.772 212 N CB 1.267 39.750 38.487 -0.006 0.000 1.434 212 N HN -0.102 nan 8.380 nan 0.000 0.481 213 F N -0.129 119.837 119.950 0.027 0.000 2.380 213 F HA 0.711 5.238 4.527 -0.000 0.000 0.325 213 F C -0.135 175.706 175.800 0.068 0.000 1.136 213 F CA -0.759 57.251 58.000 0.018 0.000 1.171 213 F CB 0.400 39.384 39.000 -0.027 0.000 1.230 213 F HN 0.240 nan 8.300 nan 0.000 0.554 214 I N 3.583 124.366 120.570 0.355 0.000 2.548 214 I HA 0.362 4.531 4.170 -0.000 0.000 0.287 214 I C -1.110 175.054 176.117 0.080 0.000 1.103 214 I CA -0.399 61.013 61.300 0.187 0.000 1.049 214 I CB 1.956 39.997 38.000 0.069 0.000 1.232 214 I HN 0.592 nan 8.210 nan 0.000 0.429 215 I N 4.981 125.532 120.570 -0.031 0.000 2.411 215 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 215 I C 0.054 175.865 176.117 -0.510 0.000 1.012 215 I CA -0.189 60.965 61.300 -0.244 0.000 1.119 215 I CB 2.097 39.927 38.000 -0.283 0.000 1.261 215 I HN 0.497 nan 8.210 nan 0.000 0.448 216 T N 4.261 118.497 114.554 -0.530 0.000 2.909 216 T HA 0.348 4.698 4.350 -0.000 0.000 0.289 216 T C -0.745 173.548 174.700 -0.679 0.000 1.005 216 T CA -0.044 61.675 62.100 -0.635 0.000 1.084 216 T CB 0.333 68.969 68.868 -0.387 0.000 0.975 216 T HN 0.402 nan 8.240 nan 0.000 0.509 217 H N 1.292 120.157 119.070 -0.342 0.000 2.823 217 H HA 0.345 4.900 4.556 -0.000 0.000 0.332 217 H C -0.829 174.545 175.328 0.077 0.000 0.980 217 H CA -0.713 55.244 56.048 -0.152 0.000 1.286 217 H CB 1.022 30.607 29.762 -0.296 0.000 1.541 217 H HN 0.378 nan 8.280 nan 0.000 0.521 218 D N 3.181 123.697 120.400 0.193 0.000 2.193 218 D HA 0.132 4.771 4.640 -0.000 0.000 0.244 218 D C 0.858 177.274 176.300 0.193 0.000 1.064 218 D CA -0.347 53.765 54.000 0.188 0.000 0.845 218 D CB 1.578 42.460 40.800 0.136 0.000 1.148 218 D HN 0.530 nan 8.370 nan 0.000 0.464 219 L N 2.589 123.917 121.223 0.174 0.000 2.395 219 L HA -0.014 4.326 4.340 -0.000 0.000 0.218 219 L C 1.242 178.170 176.870 0.097 0.000 1.130 219 L CA 0.786 55.709 54.840 0.138 0.000 0.826 219 L CB 0.019 42.148 42.059 0.117 0.000 0.941 219 L HN 0.562 nan 8.230 nan 0.000 0.451 220 E N -0.483 119.767 120.200 0.084 0.000 2.887 220 E HA 0.115 4.465 4.350 -0.000 0.000 0.206 220 E C 0.678 177.314 176.600 0.061 0.000 0.983 220 E CA -0.274 56.163 56.400 0.062 0.000 1.141 220 E CB 0.442 30.171 29.700 0.049 0.000 1.061 220 E HN 0.138 nan 8.360 nan 0.000 0.468 221 R N 1.014 121.559 120.500 0.075 0.000 2.648 221 R HA 0.265 4.605 4.340 -0.000 0.000 0.341 221 R C 0.158 176.503 176.300 0.074 0.000 1.154 221 R CA 0.450 56.593 56.100 0.071 0.000 1.228 221 R CB 0.396 30.741 30.300 0.075 0.000 1.311 221 R HN 0.338 nan 8.270 nan 0.000 0.659 222 G N 1.264 110.096 108.800 0.054 0.000 2.960 222 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 222 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 222 G C 0.579 175.523 174.900 0.074 0.000 1.492 222 G CA -0.006 45.105 45.100 0.019 0.000 0.953 222 G HN 0.392 nan 8.290 nan 0.000 0.555 223 I N -1.042 119.544 120.570 0.027 0.000 2.252 223 I HA -0.061 4.109 4.170 -0.000 0.000 0.245 223 I C 2.151 178.527 176.117 0.432 0.000 1.102 223 I CA 1.550 62.985 61.300 0.225 0.000 1.385 223 I CB -0.060 38.068 38.000 0.212 0.000 1.064 223 I HN 0.573 nan 8.210 nan 0.000 0.414 224 Y N -0.323 119.999 120.300 0.037 0.000 2.510 224 Y HA 0.072 4.621 4.550 -0.000 0.000 0.273 224 Y C 2.049 178.054 175.900 0.174 0.000 1.119 224 Y CA -0.039 58.183 58.100 0.205 0.000 1.286 224 Y CB -1.246 37.472 38.460 0.429 0.000 1.061 224 Y HN 0.265 nan 8.280 nan 0.000 0.542 225 N N 0.324 119.179 118.700 0.257 0.000 2.585 225 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 225 N C 0.082 175.662 175.510 0.116 0.000 1.102 225 N CA 0.178 53.334 53.050 0.177 0.000 0.920 225 N CB 0.207 38.770 38.487 0.127 0.000 0.963 225 N HN 0.118 nan 8.380 nan 0.000 0.447 226 S N 1.084 116.834 115.700 0.083 0.000 2.603 226 S HA 0.310 4.780 4.470 -0.000 0.000 0.268 226 S C -2.389 172.223 174.600 0.020 0.000 1.317 226 S CA -0.995 57.228 58.200 0.038 0.000 1.012 226 S CB 1.532 64.727 63.200 -0.008 0.000 0.926 226 S HN 0.153 nan 8.310 nan 0.000 0.539 227 P HA 0.319 nan 4.420 nan 0.000 0.274 227 P C -1.270 176.003 177.300 -0.046 0.000 1.231 227 P CA -0.120 62.932 63.100 -0.079 0.000 0.790 227 P CB 0.212 31.866 31.700 -0.078 0.000 0.951 228 Y N -0.335 119.868 120.300 -0.161 0.000 2.571 228 Y HA 0.771 5.321 4.550 -0.000 0.000 0.341 228 Y C -1.510 174.314 175.900 -0.126 0.000 1.076 228 Y CA -1.378 56.614 58.100 -0.180 0.000 1.029 228 Y CB 1.116 39.431 38.460 -0.243 0.000 1.308 228 Y HN 0.115 nan 8.280 nan 0.000 0.461 229 I N 4.294 124.935 120.570 0.118 0.000 2.499 229 I HA 0.497 4.666 4.170 -0.000 0.000 0.288 229 I C -1.184 175.013 176.117 0.134 0.000 1.048 229 I CA -0.802 60.525 61.300 0.046 0.000 1.062 229 I CB 2.124 40.123 38.000 -0.002 0.000 1.238 229 I HN 0.624 nan 8.210 nan 0.000 0.426 230 I N 7.838 128.470 120.570 0.103 0.000 2.503 230 I HA 0.289 4.459 4.170 -0.000 0.000 0.282 230 I C -2.434 173.712 176.117 0.048 0.000 1.059 230 I CA -1.829 59.538 61.300 0.111 0.000 1.081 230 I CB 2.376 40.426 38.000 0.083 0.000 1.210 230 I HN 0.228 nan 8.210 nan 0.000 0.450 231 P HA 0.139 nan 4.420 nan 0.000 0.271 231 P C -0.059 177.243 177.300 0.004 0.000 1.220 231 P CA 0.288 63.387 63.100 -0.002 0.000 0.768 231 P CB 1.389 33.090 31.700 0.002 0.000 0.848 232 G N 1.777 110.563 108.800 -0.024 0.000 3.075 232 G HA2 0.375 4.335 3.960 -0.000 0.000 0.253 232 G HA3 0.375 4.335 3.960 -0.000 0.000 0.253 232 G C 0.923 175.803 174.900 -0.034 0.000 1.353 232 G CA -0.856 44.226 45.100 -0.029 0.000 1.051 232 G HN 0.359 nan 8.290 nan 0.000 0.553 233 L N -0.606 120.592 121.223 -0.041 0.000 2.191 233 L HA -0.016 4.324 4.340 -0.000 0.000 0.212 233 L C 2.100 178.951 176.870 -0.032 0.000 1.103 233 L CA 1.156 55.973 54.840 -0.039 0.000 0.769 233 L CB -0.027 42.006 42.059 -0.043 0.000 0.908 233 L HN 0.394 nan 8.230 nan 0.000 0.438 234 Q N -2.300 117.480 119.800 -0.033 0.000 1.982 234 Q HA 0.386 4.726 4.340 -0.000 0.000 0.208 234 Q C -0.195 175.787 176.000 -0.029 0.000 0.751 234 Q CA 0.390 56.178 55.803 -0.026 0.000 0.914 234 Q CB 2.010 30.736 28.738 -0.020 0.000 1.207 234 Q HN 0.317 nan 8.270 nan 0.000 0.433 235 A N -0.006 122.790 122.820 -0.039 0.000 2.581 235 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 235 A C -1.276 176.273 177.584 -0.058 0.000 1.119 235 A CA -0.440 51.571 52.037 -0.044 0.000 0.670 235 A CB 1.335 20.322 19.000 -0.023 0.000 1.280 235 A HN -0.076 nan 8.150 nan 0.000 0.425 236 V N 0.472 120.346 119.914 -0.067 0.000 2.628 236 V HA 0.612 4.731 4.120 -0.000 0.000 0.306 236 V C -0.096 175.971 176.094 -0.044 0.000 1.045 236 V CA -0.409 61.846 62.300 -0.074 0.000 0.905 236 V CB 1.936 33.680 31.823 -0.131 0.000 0.997 236 V HN 0.873 nan 8.190 nan 0.000 0.436 237 T N 5.803 120.337 114.554 -0.034 0.000 2.733 237 T HA 0.492 4.841 4.350 -0.000 0.000 0.294 237 T C -0.477 174.177 174.700 -0.077 0.000 0.956 237 T CA -0.270 61.814 62.100 -0.027 0.000 0.987 237 T CB 0.557 69.430 68.868 0.008 0.000 0.920 237 T HN 0.187 nan 8.240 nan 0.000 0.470 238 L N 3.795 124.952 121.223 -0.110 0.000 2.276 238 L HA 0.726 5.066 4.340 -0.000 0.000 0.286 238 L C 0.740 177.400 176.870 -0.349 0.000 1.061 238 L CA 0.262 54.974 54.840 -0.213 0.000 0.807 238 L CB 0.933 42.903 42.059 -0.148 0.000 1.177 238 L HN 0.818 nan 8.230 nan 0.000 0.429 239 G N 0.851 109.222 108.800 -0.715 0.000 2.725 239 G HA2 0.639 4.599 3.960 -0.000 0.000 0.288 239 G HA3 0.639 4.599 3.960 -0.000 0.000 0.288 239 G C -0.416 173.941 174.900 -0.905 0.000 1.399 239 G CA -0.181 44.278 45.100 -1.068 0.000 0.859 239 G HN 0.772 nan 8.290 nan 0.000 0.479 240 G N -0.817 107.712 108.800 -0.451 0.000 4.154 240 G HA2 0.522 4.482 3.960 -0.000 0.000 0.228 240 G HA3 0.522 4.482 3.960 -0.000 0.000 0.228 240 G C -0.243 174.733 174.900 0.126 0.000 2.157 240 G CA 0.894 45.952 45.100 -0.070 0.000 1.088 240 G HN 1.765 nan 8.290 nan 0.000 0.506 241 T N -2.157 112.551 114.554 0.256 0.000 3.012 241 T HA 0.695 5.045 4.350 -0.000 0.000 0.330 241 T C -1.954 172.955 174.700 0.348 0.000 1.321 241 T CA -0.914 61.345 62.100 0.265 0.000 1.067 241 T CB 2.362 71.320 68.868 0.150 0.000 1.235 241 T HN 1.156 nan 8.240 nan 0.000 0.479 242 F N 2.688 122.710 119.950 0.119 0.000 3.228 242 F HA 0.454 4.981 4.527 -0.000 0.000 0.390 242 F C -1.035 174.730 175.800 -0.058 0.000 1.235 242 F CA -0.877 57.077 58.000 -0.077 0.000 1.236 242 F CB 1.495 40.341 39.000 -0.256 0.000 1.855 242 F HN 0.723 nan 8.300 nan 0.000 0.647 243 Q N 4.454 124.406 119.800 0.252 0.000 2.430 243 Q HA 0.514 4.854 4.340 -0.000 0.000 0.245 243 Q C -0.487 175.589 176.000 0.127 0.000 1.021 243 Q CA -0.747 55.162 55.803 0.177 0.000 0.867 243 Q CB 2.228 31.029 28.738 0.105 0.000 1.210 243 Q HN 0.347 nan 8.270 nan 0.000 0.487 244 V N 2.033 122.040 119.914 0.156 0.000 2.572 244 V HA 0.293 4.413 4.120 -0.000 0.000 0.291 244 V C 1.428 177.516 176.094 -0.010 0.000 1.039 244 V CA 1.152 63.495 62.300 0.072 0.000 1.055 244 V CB 0.553 32.424 31.823 0.080 0.000 0.969 244 V HN 1.114 nan 8.190 nan 0.000 0.482 245 G N 3.905 112.639 108.800 -0.109 0.000 2.241 245 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.244 245 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.244 245 G C 0.415 175.248 174.900 -0.112 0.000 0.998 245 G CA 0.198 45.245 45.100 -0.090 0.000 0.621 245 G HN 0.778 nan 8.290 nan 0.000 0.519 246 N N 0.197 118.834 118.700 -0.104 0.000 2.442 246 N HA 0.280 5.020 4.740 -0.000 0.000 0.265 246 N C 0.370 175.801 175.510 -0.131 0.000 1.138 246 N CA -0.375 52.667 53.050 -0.013 0.000 0.956 246 N CB 0.207 38.737 38.487 0.072 0.000 1.067 246 N HN 0.377 nan 8.380 nan 0.000 0.474 247 W N 1.935 123.208 121.300 -0.046 0.000 3.132 247 W HA 0.225 4.885 4.660 -0.000 0.000 0.364 247 W C 0.488 177.069 176.519 0.102 0.000 1.129 247 W CA -0.665 56.527 57.345 -0.254 0.000 1.815 247 W CB -0.013 29.288 29.460 -0.266 0.000 1.099 247 W HN 0.511 nan 8.180 nan 0.000 0.605 248 N N 2.307 121.245 118.700 0.397 0.000 2.438 248 N HA -0.085 4.655 4.740 -0.000 0.000 0.267 248 N C 0.875 176.679 175.510 0.490 0.000 1.222 248 N CA 0.663 53.933 53.050 0.366 0.000 0.930 248 N CB 0.676 39.298 38.487 0.225 0.000 1.083 248 N HN 0.440 nan 8.380 nan 0.000 0.476 249 E N 3.779 124.264 120.200 0.475 0.000 2.419 249 E HA 0.115 4.464 4.350 -0.000 0.000 0.190 249 E C -0.115 176.572 176.600 0.145 0.000 1.040 249 E CA -0.215 56.391 56.400 0.343 0.000 0.900 249 E CB 0.083 30.050 29.700 0.444 0.000 1.054 249 E HN 0.375 nan 8.360 nan 0.000 0.462 250 I N 1.941 122.588 120.570 0.128 0.000 2.498 250 I HA 0.212 4.381 4.170 -0.000 0.000 0.301 250 I C 0.252 176.396 176.117 0.045 0.000 0.984 250 I CA -0.994 60.349 61.300 0.073 0.000 1.204 250 I CB 1.110 39.152 38.000 0.070 0.000 1.362 250 I HN 0.092 nan 8.210 nan 0.000 0.471 251 N N 4.262 122.972 118.700 0.015 0.000 2.518 251 N HA 0.026 4.766 4.740 -0.000 0.000 0.266 251 N C -0.206 175.319 175.510 0.025 0.000 1.196 251 N CA -0.052 53.007 53.050 0.014 0.000 0.947 251 N CB 0.713 39.194 38.487 -0.010 0.000 1.098 251 N HN 0.532 nan 8.380 nan 0.000 0.450 252 N N 2.452 121.179 118.700 0.044 0.000 2.430 252 N HA 0.185 4.925 4.740 -0.000 0.000 0.292 252 N C 0.954 176.494 175.510 0.051 0.000 1.051 252 N CA -0.502 52.575 53.050 0.046 0.000 0.917 252 N CB 0.979 39.503 38.487 0.062 0.000 1.164 252 N HN 0.428 nan 8.380 nan 0.000 0.484 253 I N 1.636 122.216 120.570 0.017 0.000 2.163 253 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 253 I C 1.916 178.083 176.117 0.083 0.000 1.085 253 I CA 1.311 62.611 61.300 0.000 0.000 1.347 253 I CB -0.099 37.880 38.000 -0.035 0.000 1.044 253 I HN 0.645 nan 8.210 nan 0.000 0.408 254 Q N 0.289 120.136 119.800 0.077 0.000 2.084 254 Q HA -0.229 4.110 4.340 -0.000 0.000 0.202 254 Q C 1.682 177.754 176.000 0.120 0.000 0.978 254 Q CA 1.497 57.357 55.803 0.095 0.000 0.844 254 Q CB -0.890 27.894 28.738 0.076 0.000 0.898 254 Q HN 0.490 nan 8.270 nan 0.000 0.426 255 D N 0.582 121.049 120.400 0.111 0.000 2.116 255 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 255 D C 1.923 178.309 176.300 0.144 0.000 0.998 255 D CA 1.732 55.798 54.000 0.110 0.000 0.836 255 D CB -0.508 40.348 40.800 0.093 0.000 0.951 255 D HN 0.582 nan 8.370 nan 0.000 0.449 256 H N 0.836 119.937 119.070 0.052 0.000 2.319 256 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 256 H C 1.701 177.099 175.328 0.117 0.000 1.097 256 H CA 2.072 58.161 56.048 0.069 0.000 1.285 256 H CB 0.088 29.868 29.762 0.030 0.000 1.368 256 H HN 0.006 nan 8.280 nan 0.000 0.495 257 N N -0.346 118.573 118.700 0.365 0.000 2.244 257 N HA -0.143 4.596 4.740 -0.000 0.000 0.183 257 N C 2.154 177.768 175.510 0.174 0.000 1.016 257 N CA 1.731 54.953 53.050 0.286 0.000 0.866 257 N CB -0.605 38.013 38.487 0.219 0.000 0.980 257 N HN 0.663 nan 8.380 nan 0.000 0.430 258 T N -0.654 113.973 114.554 0.122 0.000 2.942 258 T HA 0.090 4.439 4.350 -0.000 0.000 0.265 258 T C 2.050 176.774 174.700 0.039 0.000 1.062 258 T CA 0.299 62.448 62.100 0.081 0.000 1.139 258 T CB -0.201 68.708 68.868 0.069 0.000 0.883 258 T HN 0.078 nan 8.240 nan 0.000 0.468 259 I N -0.535 120.048 120.570 0.022 0.000 2.163 259 I HA -0.058 4.111 4.170 -0.000 0.000 0.240 259 I C 2.589 178.658 176.117 -0.081 0.000 1.081 259 I CA 1.420 62.688 61.300 -0.054 0.000 1.353 259 I CB -0.561 37.399 38.000 -0.067 0.000 1.054 259 I HN 0.417 nan 8.210 nan 0.000 0.407 260 W N 2.684 123.863 121.300 -0.202 0.000 2.335 260 W HA -0.227 4.433 4.660 -0.000 0.000 0.311 260 W C 2.200 178.670 176.519 -0.083 0.000 1.213 260 W CA 1.859 59.093 57.345 -0.185 0.000 1.274 260 W CB -0.145 29.156 29.460 -0.265 0.000 1.148 260 W HN 0.234 nan 8.180 nan 0.000 0.498 261 E N -0.603 119.639 120.200 0.070 0.000 2.150 261 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 261 E C 2.429 178.968 176.600 -0.102 0.000 0.985 261 E CA 1.155 57.562 56.400 0.012 0.000 0.814 261 E CB -0.734 29.030 29.700 0.107 0.000 0.752 261 E HN 0.315 nan 8.360 nan 0.000 0.466 262 G N 0.749 109.491 108.800 -0.096 0.000 2.402 262 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 262 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 262 G C 1.687 176.503 174.900 -0.140 0.000 1.162 262 G CA 0.803 45.853 45.100 -0.084 0.000 0.777 262 G HN 0.297 nan 8.290 nan 0.000 0.539 263 C N -0.407 118.742 119.300 -0.252 0.000 2.453 263 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 263 C C 2.987 177.783 174.990 -0.324 0.000 1.262 263 C CA 0.552 59.397 59.018 -0.289 0.000 1.718 263 C CB -1.194 26.317 27.740 -0.382 0.000 2.031 263 C HN 0.585 nan 8.230 nan 0.000 0.480 264 C N 0.944 119.938 119.300 -0.509 0.000 2.410 264 C HA -0.128 4.332 4.460 -0.000 0.000 0.281 264 C C 2.963 177.853 174.990 -0.168 0.000 1.318 264 C CA 1.437 60.208 59.018 -0.412 0.000 1.776 264 C CB -1.569 25.873 27.740 -0.497 0.000 1.942 264 C HN 0.653 nan 8.230 nan 0.000 0.508 265 R N -0.446 119.977 120.500 -0.128 0.000 2.093 265 R HA -0.022 4.318 4.340 -0.000 0.000 0.224 265 R C 2.025 178.324 176.300 -0.002 0.000 1.101 265 R CA 1.097 57.172 56.100 -0.042 0.000 0.979 265 R CB -0.351 29.939 30.300 -0.016 0.000 0.877 265 R HN 0.488 nan 8.270 nan 0.000 0.441 266 L N 0.483 121.706 121.223 -0.001 0.000 2.240 266 L HA 0.100 4.440 4.340 -0.000 0.000 0.211 266 L C -0.210 176.691 176.870 0.053 0.000 1.106 266 L CA 1.552 56.435 54.840 0.071 0.000 0.793 266 L CB 0.365 42.446 42.059 0.037 0.000 0.927 266 L HN 0.030 nan 8.230 nan 0.000 0.446 267 E N -1.063 119.130 120.200 -0.012 0.000 2.908 267 E HA 0.221 4.571 4.350 -0.000 0.000 0.291 267 E C -2.120 174.476 176.600 -0.007 0.000 1.154 267 E CA -1.555 54.845 56.400 0.000 0.000 0.784 267 E CB 1.257 30.952 29.700 -0.008 0.000 1.500 267 E HN 0.023 nan 8.360 nan 0.000 0.382 268 P HA -0.156 nan 4.420 nan 0.000 0.222 268 P C 1.398 178.734 177.300 0.061 0.000 1.142 268 P CA 1.451 64.561 63.100 0.017 0.000 0.788 268 P CB 0.143 31.849 31.700 0.011 0.000 0.767 269 T N -3.745 110.880 114.554 0.118 0.000 2.995 269 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 269 T C 1.720 176.620 174.700 0.334 0.000 1.091 269 T CA 0.553 62.772 62.100 0.198 0.000 1.128 269 T CB -1.195 67.848 68.868 0.292 0.000 0.891 269 T HN 0.052 nan 8.240 nan 0.000 0.492 270 L N 1.473 122.831 121.223 0.225 0.000 2.349 270 L HA -0.099 4.241 4.340 -0.000 0.000 0.220 270 L C 2.818 179.851 176.870 0.271 0.000 1.130 270 L CA 1.562 56.498 54.840 0.161 0.000 0.791 270 L CB -0.651 41.283 42.059 -0.208 0.000 0.918 270 L HN 0.520 nan 8.230 nan 0.000 0.444 271 K N -0.418 120.118 120.400 0.226 0.000 2.366 271 K HA -0.225 4.094 4.320 -0.000 0.000 0.202 271 K C 0.390 177.149 176.600 0.265 0.000 1.045 271 K CA 1.891 58.333 56.287 0.258 0.000 0.934 271 K CB -0.131 32.459 32.500 0.150 0.000 0.746 271 K HN 0.399 nan 8.250 nan 0.000 0.470 272 D N 0.244 120.818 120.400 0.290 0.000 2.540 272 D HA 0.160 4.800 4.640 -0.000 0.000 0.229 272 D C -0.377 176.147 176.300 0.373 0.000 1.250 272 D CA -0.078 54.076 54.000 0.257 0.000 0.817 272 D CB 0.940 41.817 40.800 0.129 0.000 1.060 272 D HN 0.329 nan 8.370 nan 0.000 0.508 273 A N 1.265 124.356 122.820 0.451 0.000 2.440 273 A HA 0.202 4.522 4.320 -0.000 0.000 0.251 273 A C 0.462 178.215 177.584 0.282 0.000 1.089 273 A CA 0.038 52.297 52.037 0.371 0.000 0.779 273 A CB 0.507 19.670 19.000 0.271 0.000 1.022 273 A HN -0.076 nan 8.150 nan 0.000 0.492 274 K N 2.141 122.655 120.400 0.190 0.000 2.276 274 K HA 0.355 4.675 4.320 -0.000 0.000 0.283 274 K C -0.682 175.981 176.600 0.106 0.000 1.044 274 K CA 0.041 56.398 56.287 0.117 0.000 0.944 274 K CB 1.116 33.672 32.500 0.093 0.000 1.012 274 K HN 0.619 nan 8.250 nan 0.000 0.472 275 I N 3.668 124.275 120.570 0.061 0.000 2.416 275 I HA -0.066 4.103 4.170 -0.000 0.000 0.288 275 I C 1.344 177.495 176.117 0.056 0.000 1.051 275 I CA -0.014 61.327 61.300 0.068 0.000 1.375 275 I CB 1.209 39.211 38.000 0.003 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.884 123.844 119.914 0.078 0.000 3.644 276 V HA 0.574 4.694 4.120 -0.000 0.000 0.267 276 V C 0.528 176.668 176.094 0.076 0.000 1.277 276 V CA 0.723 63.064 62.300 0.069 0.000 1.096 276 V CB 0.168 32.036 31.823 0.074 0.000 0.828 276 V HN 0.836 nan 8.190 nan 0.000 0.446 277 G N -0.423 108.431 108.800 0.090 0.000 2.387 277 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 277 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 277 G C -1.891 172.956 174.900 -0.089 0.000 1.509 277 G CA -0.649 44.438 45.100 -0.021 0.000 0.806 277 G HN 0.239 nan 8.290 nan 0.000 0.546 278 E N -0.567 119.329 120.200 -0.506 0.000 2.317 278 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 278 E C -1.670 174.477 176.600 -0.753 0.000 0.885 278 E CA -0.680 55.535 56.400 -0.308 0.000 0.760 278 E CB 2.903 32.552 29.700 -0.085 0.000 1.227 278 E HN 0.465 nan 8.360 nan 0.000 0.434 279 Y N -0.544 119.756 120.300 -0.000 0.000 2.597 279 Y HA 0.412 4.962 4.550 -0.000 0.000 0.340 279 Y C 0.013 175.885 175.900 -0.047 0.000 1.097 279 Y CA -0.858 57.227 58.100 -0.024 0.000 1.037 279 Y CB 2.368 40.808 38.460 -0.034 0.000 1.305 279 Y HN 0.506 nan 8.280 nan 0.000 0.463 280 T N -0.976 113.614 114.554 0.060 0.000 2.900 280 T HA 0.936 5.286 4.350 -0.000 0.000 0.295 280 T C -0.539 174.029 174.700 -0.221 0.000 1.044 280 T CA -0.479 61.575 62.100 -0.077 0.000 0.995 280 T CB 1.936 70.742 68.868 -0.104 0.000 1.072 280 T HN 1.184 nan 8.240 nan 0.000 0.473 281 G N 1.064 109.640 108.800 -0.373 0.000 2.692 281 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 281 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 281 G C -1.872 172.617 174.900 -0.685 0.000 1.423 281 G CA -0.870 43.923 45.100 -0.512 0.000 0.843 281 G HN 0.561 nan 8.290 nan 0.000 0.486 282 F N 1.190 121.029 119.950 -0.185 0.000 2.361 282 F HA 0.494 5.021 4.527 -0.000 0.000 0.364 282 F C 1.135 176.693 175.800 -0.403 0.000 1.120 282 F CA -0.888 56.882 58.000 -0.383 0.000 1.102 282 F CB 1.369 40.030 39.000 -0.566 0.000 1.183 282 F HN 0.078 nan 8.300 nan 0.000 0.476 283 R N 4.675 125.003 120.500 -0.287 0.000 2.401 283 R HA 0.179 4.519 4.340 -0.000 0.000 0.299 283 R C -2.313 173.849 176.300 -0.230 0.000 1.064 283 R CA -1.534 54.389 56.100 -0.295 0.000 1.000 283 R CB 0.122 30.123 30.300 -0.498 0.000 0.973 283 R HN 0.288 nan 8.270 nan 0.000 0.438 284 P HA 0.015 nan 4.420 nan 0.000 0.263 284 P C -0.332 176.963 177.300 -0.009 0.000 1.601 284 P CA 0.016 63.065 63.100 -0.084 0.000 1.161 284 P CB 0.375 32.091 31.700 0.026 0.000 1.730 285 V N 5.073 124.962 119.914 -0.042 0.000 2.614 285 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 285 V C 0.932 177.054 176.094 0.046 0.000 1.049 285 V CA 0.247 62.566 62.300 0.032 0.000 1.038 285 V CB 0.255 32.106 31.823 0.047 0.000 0.980 285 V HN 0.532 nan 8.190 nan 0.000 0.481 286 R N 3.839 124.369 120.500 0.050 0.000 2.644 286 R HA 0.307 4.647 4.340 -0.000 0.000 0.257 286 R C -2.404 173.903 176.300 0.011 0.000 1.082 286 R CA -1.102 55.018 56.100 0.032 0.000 0.927 286 R CB 2.182 32.498 30.300 0.027 0.000 1.258 286 R HN 0.410 nan 8.270 nan 0.000 0.459 287 P HA -0.125 nan 4.420 nan 0.000 0.218 287 P C -0.916 176.371 177.300 -0.021 0.000 1.146 287 P CA 1.229 64.321 63.100 -0.012 0.000 0.813 287 P CB 0.318 32.011 31.700 -0.013 0.000 0.778 288 Q N -3.086 116.697 119.800 -0.028 0.000 2.472 288 Q HA 0.391 4.731 4.340 -0.000 0.000 0.281 288 Q C -1.265 174.698 176.000 -0.062 0.000 0.997 288 Q CA -0.776 55.008 55.803 -0.031 0.000 0.828 288 Q CB 1.200 29.919 28.738 -0.033 0.000 1.443 288 Q HN -0.344 nan 8.270 nan 0.000 0.390 289 V N 1.454 121.339 119.914 -0.050 0.000 2.715 289 V HA 0.208 4.328 4.120 -0.000 0.000 0.299 289 V C 0.158 176.126 176.094 -0.209 0.000 1.054 289 V CA -0.070 62.126 62.300 -0.175 0.000 1.077 289 V CB 0.973 32.741 31.823 -0.092 0.000 0.972 289 V HN 0.584 nan 8.190 nan 0.000 0.484 290 R N 4.551 124.784 120.500 -0.446 0.000 2.204 290 R HA 0.510 4.849 4.340 -0.000 0.000 0.341 290 R C -1.317 174.799 176.300 -0.307 0.000 1.035 290 R CA -0.590 55.234 56.100 -0.460 0.000 0.887 290 R CB 0.524 30.291 30.300 -0.888 0.000 1.114 290 R HN 0.472 nan 8.270 nan 0.000 0.473 291 L N 5.375 126.542 121.223 -0.095 0.000 2.529 291 L HA 0.437 4.776 4.340 -0.000 0.000 0.260 291 L C -1.559 175.340 176.870 0.048 0.000 0.997 291 L CA -0.222 54.606 54.840 -0.021 0.000 0.885 291 L CB 1.095 43.112 42.059 -0.071 0.000 1.185 291 L HN 0.860 nan 8.230 nan 0.000 0.442 292 E N 3.182 123.424 120.200 0.069 0.000 2.396 292 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 292 E C -1.593 175.060 176.600 0.089 0.000 1.065 292 E CA -1.073 55.374 56.400 0.078 0.000 0.831 292 E CB 1.638 31.380 29.700 0.071 0.000 1.272 292 E HN 0.545 nan 8.360 nan 0.000 0.443 293 R N 0.721 121.248 120.500 0.044 0.000 2.560 293 R HA 0.344 4.684 4.340 -0.000 0.000 0.270 293 R C -0.827 175.484 176.300 0.018 0.000 1.074 293 R CA -0.126 55.974 56.100 -0.001 0.000 1.140 293 R CB 1.072 31.363 30.300 -0.015 0.000 1.073 293 R HN 0.709 nan 8.270 nan 0.000 0.527 294 E N 2.185 122.363 120.200 -0.037 0.000 2.343 294 E HA 0.074 4.424 4.350 -0.000 0.000 0.288 294 E C -1.615 174.938 176.600 -0.077 0.000 0.907 294 E CA -0.481 55.910 56.400 -0.014 0.000 0.792 294 E CB 1.334 31.095 29.700 0.101 0.000 1.275 294 E HN 0.591 nan 8.360 nan 0.000 0.402 295 Q N 3.873 123.633 119.800 -0.067 0.000 2.288 295 Q HA 0.372 4.712 4.340 -0.000 0.000 0.258 295 Q C -0.421 175.504 176.000 -0.125 0.000 0.957 295 Q CA -0.084 55.665 55.803 -0.090 0.000 0.919 295 Q CB 1.423 30.115 28.738 -0.076 0.000 1.185 295 Q HN 0.454 nan 8.270 nan 0.000 0.408 296 L N 3.556 124.683 121.223 -0.160 0.000 2.313 296 L HA 0.528 4.867 4.340 -0.000 0.000 0.283 296 L C -0.269 176.339 176.870 -0.437 0.000 1.013 296 L CA -0.581 54.075 54.840 -0.306 0.000 0.816 296 L CB 1.506 43.444 42.059 -0.201 0.000 1.236 296 L HN 0.509 nan 8.230 nan 0.000 0.419 297 R N 3.609 123.745 120.500 -0.605 0.000 2.494 297 R HA 0.592 4.932 4.340 -0.000 0.000 0.305 297 R C -1.575 174.303 176.300 -0.702 0.000 0.959 297 R CA -0.492 55.326 56.100 -0.469 0.000 0.864 297 R CB 1.822 31.990 30.300 -0.220 0.000 1.159 297 R HN 0.299 nan 8.270 nan 0.000 0.446 298 F N 1.762 121.724 119.950 0.020 0.000 2.771 298 F HA 0.339 4.866 4.527 -0.000 0.000 0.365 298 F C 1.086 176.895 175.800 0.015 0.000 1.169 298 F CA -0.306 57.709 58.000 0.024 0.000 1.093 298 F CB 1.654 40.673 39.000 0.032 0.000 1.363 298 F HN 0.883 nan 8.300 nan 0.000 0.496 299 G N 1.879 110.755 108.800 0.126 0.000 2.846 299 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.317 299 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.317 299 G C 1.250 176.179 174.900 0.048 0.000 1.210 299 G CA 0.781 45.927 45.100 0.077 0.000 0.972 299 G HN 0.693 nan 8.290 nan 0.000 0.567 300 S N 0.190 115.923 115.700 0.055 0.000 2.524 300 S HA 0.423 4.892 4.470 -0.000 0.000 0.215 300 S C 1.128 175.755 174.600 0.045 0.000 0.986 300 S CA 1.305 59.527 58.200 0.037 0.000 0.911 300 S CB -0.212 63.006 63.200 0.030 0.000 0.805 300 S HN 1.390 nan 8.310 nan 0.000 0.501 301 S N 2.602 118.352 115.700 0.083 0.000 2.455 301 S HA 0.300 4.770 4.470 -0.000 0.000 0.278 301 S C -0.468 174.176 174.600 0.074 0.000 1.216 301 S CA -0.450 57.812 58.200 0.104 0.000 1.055 301 S CB -0.242 63.074 63.200 0.194 0.000 0.939 301 S HN 0.396 nan 8.310 nan 0.000 0.494 302 N N 3.855 122.578 118.700 0.038 0.000 2.949 302 N HA 0.202 4.942 4.740 -0.000 0.000 0.243 302 N C -0.503 175.014 175.510 0.011 0.000 1.113 302 N CA -0.174 52.877 53.050 0.003 0.000 0.980 302 N CB 1.172 39.649 38.487 -0.015 0.000 1.256 302 N HN 0.726 nan 8.380 nan 0.000 0.508 303 T N -1.239 113.338 114.554 0.038 0.000 2.795 303 T HA 0.390 4.740 4.350 -0.000 0.000 0.282 303 T C 0.129 174.820 174.700 -0.015 0.000 0.980 303 T CA -0.809 61.314 62.100 0.039 0.000 1.012 303 T CB 1.727 70.662 68.868 0.113 0.000 0.936 303 T HN 0.036 nan 8.240 nan 0.000 0.457 304 E N 2.146 122.320 120.200 -0.043 0.000 2.319 304 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 304 E C -0.657 175.875 176.600 -0.114 0.000 1.050 304 E CA -0.659 55.692 56.400 -0.082 0.000 0.878 304 E CB 2.051 31.699 29.700 -0.087 0.000 1.066 304 E HN 0.526 nan 8.360 nan 0.000 0.406 305 V N 3.647 123.450 119.914 -0.184 0.000 2.623 305 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 305 V C -0.282 175.604 176.094 -0.347 0.000 1.054 305 V CA -0.627 61.479 62.300 -0.323 0.000 0.882 305 V CB 1.671 33.171 31.823 -0.537 0.000 1.002 305 V HN 0.476 nan 8.190 nan 0.000 0.424 306 I N 4.137 124.530 120.570 -0.294 0.000 2.406 306 I HA 0.500 4.669 4.170 -0.000 0.000 0.290 306 I C -0.473 175.511 176.117 -0.221 0.000 0.999 306 I CA -0.584 60.597 61.300 -0.198 0.000 1.124 306 I CB 1.535 39.495 38.000 -0.067 0.000 1.289 306 I HN 0.643 nan 8.210 nan 0.000 0.441 307 H N 4.446 123.525 119.070 0.015 0.000 2.472 307 H HA 0.432 4.987 4.556 -0.000 0.000 0.335 307 H C -0.179 175.169 175.328 0.033 0.000 1.136 307 H CA -0.472 55.627 56.048 0.084 0.000 1.264 307 H CB 1.050 30.867 29.762 0.092 0.000 1.486 307 H HN 0.417 nan 8.280 nan 0.000 0.517 308 N N 2.238 121.086 118.700 0.246 0.000 2.793 308 N HA 0.093 4.833 4.740 -0.000 0.000 0.251 308 N C -2.037 173.676 175.510 0.339 0.000 1.308 308 N CA -0.579 52.569 53.050 0.163 0.000 0.781 308 N CB 0.264 38.832 38.487 0.136 0.000 1.439 308 N HN 0.622 nan 8.380 nan 0.000 0.562 309 Y N -0.688 119.645 120.300 0.054 0.000 2.713 309 Y HA 0.663 5.213 4.550 -0.000 0.000 0.335 309 Y C 0.606 176.365 175.900 -0.233 0.000 1.222 309 Y CA -0.648 57.469 58.100 0.028 0.000 1.061 309 Y CB 0.786 39.322 38.460 0.127 0.000 1.314 309 Y HN 0.306 nan 8.280 nan 0.000 0.453 310 G N 0.788 109.671 108.800 0.138 0.000 2.130 310 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 310 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 310 G C -0.167 174.683 174.900 -0.083 0.000 0.999 310 G CA 0.260 45.375 45.100 0.025 0.000 0.686 310 G HN 1.097 nan 8.290 nan 0.000 0.515 311 H N 0.345 119.498 119.070 0.138 0.000 2.562 311 H HA 0.394 4.950 4.556 -0.000 0.000 0.272 311 H C 2.229 177.682 175.328 0.208 0.000 1.019 311 H CA 1.402 57.544 56.048 0.157 0.000 1.160 311 H CB -0.015 29.839 29.762 0.153 0.000 1.334 311 H HN 1.277 nan 8.280 nan 0.000 0.611 312 G N 0.508 109.449 108.800 0.234 0.000 2.594 312 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.297 312 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.297 312 G C 1.228 176.209 174.900 0.134 0.000 1.273 312 G CA 0.070 45.294 45.100 0.206 0.000 0.974 312 G HN 0.589 nan 8.290 nan 0.000 0.552 313 G N -1.439 107.405 108.800 0.074 0.000 3.474 313 G HA2 0.469 4.429 3.960 -0.000 0.000 0.269 313 G HA3 0.469 4.429 3.960 -0.000 0.000 0.269 313 G C 0.167 174.622 174.900 -0.741 0.000 1.339 313 G CA 0.855 45.722 45.100 -0.388 0.000 1.258 313 G HN 0.666 nan 8.290 nan 0.000 0.560 314 Y N -1.889 118.439 120.300 0.047 0.000 2.890 314 Y HA 0.213 4.762 4.550 -0.000 0.000 0.266 314 Y C 2.158 178.079 175.900 0.035 0.000 1.090 314 Y CA -0.762 57.342 58.100 0.006 0.000 1.258 314 Y CB 0.105 38.578 38.460 0.021 0.000 1.346 314 Y HN 0.147 nan 8.280 nan 0.000 0.578 315 G N 1.198 110.111 108.800 0.190 0.000 2.529 315 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 315 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 315 G C 1.583 176.561 174.900 0.131 0.000 1.177 315 G CA 1.568 46.744 45.100 0.126 0.000 0.773 315 G HN 0.362 nan 8.290 nan 0.000 0.573 316 L N 0.142 121.427 121.223 0.104 0.000 2.017 316 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 316 L C 3.221 180.277 176.870 0.310 0.000 1.073 316 L CA 1.689 56.620 54.840 0.151 0.000 0.745 316 L CB -0.857 41.233 42.059 0.052 0.000 0.894 316 L HN 0.187 nan 8.230 nan 0.000 0.432 317 T N -0.514 114.108 114.554 0.114 0.000 2.822 317 T HA -0.206 4.144 4.350 -0.000 0.000 0.270 317 T C 1.624 176.376 174.700 0.086 0.000 1.064 317 T CA 1.488 63.531 62.100 -0.095 0.000 1.131 317 T CB -0.025 68.573 68.868 -0.449 0.000 0.858 317 T HN 0.302 nan 8.240 nan 0.000 0.483 318 I N 0.289 120.988 120.570 0.214 0.000 4.338 318 I HA 0.079 4.248 4.170 -0.000 0.000 0.329 318 I C 2.184 178.416 176.117 0.191 0.000 1.378 318 I CA -0.152 61.301 61.300 0.256 0.000 1.170 318 I CB 0.133 38.296 38.000 0.271 0.000 1.206 318 I HN 0.319 nan 8.210 nan 0.000 0.432 319 H N 0.761 119.911 119.070 0.133 0.000 2.325 319 H HA -0.347 4.208 4.556 -0.000 0.000 0.293 319 H C 1.849 177.235 175.328 0.097 0.000 1.106 319 H CA 2.243 58.332 56.048 0.068 0.000 1.247 319 H CB -1.206 28.661 29.762 0.175 0.000 1.359 319 H HN 0.609 nan 8.280 nan 0.000 0.488 320 W N 2.915 123.777 121.300 -0.730 0.000 2.363 320 W HA -0.107 4.552 4.660 -0.000 0.000 0.296 320 W C 2.603 178.964 176.519 -0.264 0.000 1.212 320 W CA 1.661 58.684 57.345 -0.536 0.000 1.260 320 W CB -0.407 28.657 29.460 -0.660 0.000 1.131 320 W HN 0.410 nan 8.180 nan 0.000 0.530 321 G N 0.519 109.275 108.800 -0.072 0.000 2.480 321 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 321 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 321 G C 1.507 176.023 174.900 -0.640 0.000 1.200 321 G CA 1.727 46.757 45.100 -0.118 0.000 0.782 321 G HN 0.319 nan 8.290 nan 0.000 0.554 322 C N 1.155 119.961 119.300 -0.824 0.000 2.401 322 C HA 0.034 4.494 4.460 -0.000 0.000 0.276 322 C C 3.555 178.219 174.990 -0.544 0.000 1.233 322 C CA 0.960 59.438 59.018 -0.899 0.000 1.753 322 C CB -1.219 26.228 27.740 -0.489 0.000 2.029 322 C HN 0.586 nan 8.230 nan 0.000 0.478 323 A N 0.429 122.960 122.820 -0.481 0.000 1.883 323 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 323 A C 2.148 179.432 177.584 -0.501 0.000 1.186 323 A CA 1.643 53.389 52.037 -0.484 0.000 0.624 323 A CB -0.665 17.947 19.000 -0.645 0.000 0.822 323 A HN 0.628 nan 8.150 nan 0.000 0.444 324 L N -1.000 119.864 121.223 -0.599 0.000 2.012 324 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 324 L C 2.705 179.465 176.870 -0.183 0.000 1.073 324 L CA 1.860 56.474 54.840 -0.377 0.000 0.748 324 L CB -0.558 41.337 42.059 -0.273 0.000 0.891 324 L HN 0.484 nan 8.230 nan 0.000 0.431 325 E N 0.335 120.408 120.200 -0.212 0.000 2.038 325 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 325 E C 2.103 178.663 176.600 -0.066 0.000 1.000 325 E CA 1.638 57.985 56.400 -0.088 0.000 0.803 325 E CB -0.327 29.265 29.700 -0.180 0.000 0.750 325 E HN 0.168 nan 8.360 nan 0.000 0.448 326 V N 0.901 120.734 119.914 -0.135 0.000 2.392 326 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 326 V C 2.336 178.418 176.094 -0.022 0.000 1.059 326 V CA 1.845 64.100 62.300 -0.076 0.000 1.051 326 V CB -1.038 30.717 31.823 -0.113 0.000 0.658 326 V HN 0.478 nan 8.190 nan 0.000 0.455 327 A N -0.005 122.788 122.820 -0.045 0.000 1.865 327 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 327 A C 2.334 180.031 177.584 0.189 0.000 1.191 327 A CA 2.402 54.475 52.037 0.060 0.000 0.623 327 A CB -0.581 18.464 19.000 0.075 0.000 0.826 327 A HN 0.560 nan 8.150 nan 0.000 0.444 328 K N -0.131 120.355 120.400 0.144 0.000 2.020 328 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 328 K C 1.958 178.633 176.600 0.125 0.000 1.050 328 K CA 1.952 58.334 56.287 0.159 0.000 0.929 328 K CB -0.469 32.099 32.500 0.113 0.000 0.714 328 K HN 0.490 nan 8.250 nan 0.000 0.443 329 L N -0.030 121.241 121.223 0.079 0.000 2.012 329 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 329 L C 2.597 179.478 176.870 0.018 0.000 1.073 329 L CA 1.470 56.336 54.840 0.043 0.000 0.748 329 L CB -0.752 41.324 42.059 0.029 0.000 0.891 329 L HN 0.227 nan 8.230 nan 0.000 0.431 330 F N 1.372 121.243 119.950 -0.132 0.000 2.236 330 F HA -0.157 4.369 4.527 -0.000 0.000 0.302 330 F C 2.087 177.708 175.800 -0.297 0.000 1.073 330 F CA 1.315 59.171 58.000 -0.240 0.000 1.336 330 F CB -0.392 38.394 39.000 -0.358 0.000 1.040 330 F HN -0.022 nan 8.300 nan 0.000 0.507 331 G N 0.283 109.033 108.800 -0.082 0.000 2.414 331 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 331 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 331 G C 1.721 176.584 174.900 -0.061 0.000 1.188 331 G CA 0.688 45.823 45.100 0.058 0.000 0.783 331 G HN 0.327 nan 8.290 nan 0.000 0.537 332 K N 0.009 120.390 120.400 -0.031 0.000 2.074 332 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 332 K C 2.548 179.071 176.600 -0.128 0.000 1.048 332 K CA 1.165 57.422 56.287 -0.050 0.000 0.926 332 K CB -0.463 32.022 32.500 -0.025 0.000 0.713 332 K HN 0.194 nan 8.250 nan 0.000 0.444 333 V N 2.017 121.802 119.914 -0.215 0.000 2.287 333 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 333 V C 2.265 178.169 176.094 -0.318 0.000 1.053 333 V CA 1.644 63.782 62.300 -0.270 0.000 1.027 333 V CB -0.355 31.254 31.823 -0.357 0.000 0.646 333 V HN 0.305 nan 8.190 nan 0.000 0.447 334 L N 0.257 121.202 121.223 -0.463 0.000 2.083 334 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 334 L C 2.722 179.505 176.870 -0.145 0.000 1.083 334 L CA 2.218 56.859 54.840 -0.332 0.000 0.752 334 L CB -0.795 41.083 42.059 -0.302 0.000 0.899 334 L HN 0.606 nan 8.230 nan 0.000 0.433 335 E N 0.438 120.582 120.200 -0.094 0.000 2.110 335 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 335 E C 1.643 178.213 176.600 -0.051 0.000 0.988 335 E CA 1.331 57.706 56.400 -0.043 0.000 0.804 335 E CB -0.348 29.347 29.700 -0.009 0.000 0.745 335 E HN 0.546 nan 8.360 nan 0.000 0.458 336 E N 0.744 120.903 120.200 -0.069 0.000 2.265 336 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 336 E C 2.085 178.650 176.600 -0.060 0.000 0.996 336 E CA 0.760 57.124 56.400 -0.060 0.000 0.832 336 E CB -0.178 29.481 29.700 -0.068 0.000 0.756 336 E HN 0.272 nan 8.360 nan 0.000 0.491 337 R N 0.901 121.356 120.500 -0.075 0.000 2.317 337 R HA -0.016 4.324 4.340 -0.000 0.000 0.208 337 R C -0.075 176.199 176.300 -0.045 0.000 0.914 337 R CA 0.267 56.329 56.100 -0.064 0.000 1.060 337 R CB 0.116 30.364 30.300 -0.087 0.000 1.015 337 R HN -0.014 nan 8.270 nan 0.000 0.498 338 N N 0.667 119.344 118.700 -0.039 0.000 2.741 338 N HA -0.206 4.533 4.740 -0.000 0.000 0.250 338 N C -0.569 174.930 175.510 -0.019 0.000 1.115 338 N CA 1.459 54.494 53.050 -0.024 0.000 0.724 338 N CB -1.425 37.050 38.487 -0.019 0.000 1.090 338 N HN 0.385 nan 8.380 nan 0.000 0.558 339 L N 0.000 121.207 121.223 -0.026 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 339 L CB 0.000 42.063 42.059 0.007 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502