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 2f90_1_B DATA FIRST_RESID 3 DATA SEQUENCE KYKLIMLRHG EGAWNKENRF CSWVDQKLNS EGMEEARNCG KQLKALNFEF DATA SEQUENCE DLVFTSVLNR SIHTAWLILE ELGQEWVPVE SSWRLNERHY GALIGLNREQ DATA SEQUENCE MALNHGEEQV RLWRRSYNVT PPPIEESHPY YQEIYNDRRY KVCDVPLDQL DATA SEQUENCE PRSESLKDVL ERLLPYWNER IAPEVLRGKT ILISAHGNSS RALLKHLEGI DATA SEQUENCE SDEDIINITL PTGVPILLEL DENLRAVGPH QFLGDQEAIQ AAIKKVEDQG DATA SEQUENCE KVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.284 176.600 -0.526 0.000 0.988 3 K CA 0.000 56.048 56.287 -0.398 0.000 0.838 3 K CB 0.000 32.165 32.500 -0.559 0.000 1.064 4 Y N 1.593 121.916 120.300 0.039 0.000 2.605 4 Y HA 0.454 5.004 4.550 -0.000 0.000 0.343 4 Y C -0.954 174.990 175.900 0.074 0.000 1.036 4 Y CA -1.020 57.113 58.100 0.055 0.000 1.065 4 Y CB 1.951 40.455 38.460 0.073 0.000 1.288 4 Y HN -0.069 nan 8.280 nan 0.000 0.481 5 K N 1.380 121.947 120.400 0.278 0.000 2.523 5 K HA 0.805 5.125 4.320 -0.000 0.000 0.257 5 K C -2.139 174.626 176.600 0.275 0.000 0.932 5 K CA -0.964 55.463 56.287 0.232 0.000 0.812 5 K CB 2.420 35.031 32.500 0.184 0.000 1.326 5 K HN 0.579 nan 8.250 nan 0.000 0.433 6 L N -0.299 121.086 121.223 0.270 0.000 2.424 6 L HA 0.675 5.015 4.340 -0.000 0.000 0.258 6 L C -1.431 175.584 176.870 0.242 0.000 0.995 6 L CA -0.975 54.040 54.840 0.292 0.000 0.821 6 L CB 1.557 43.777 42.059 0.268 0.000 1.383 6 L HN 0.616 nan 8.230 nan 0.000 0.410 7 I N 2.824 123.544 120.570 0.249 0.000 2.441 7 I HA 0.589 4.759 4.170 -0.000 0.000 0.295 7 I C -0.275 175.871 176.117 0.048 0.000 0.994 7 I CA -0.279 61.082 61.300 0.102 0.000 1.144 7 I CB 1.607 39.639 38.000 0.053 0.000 1.314 7 I HN 0.875 nan 8.210 nan 0.000 0.445 8 M N 7.895 127.494 119.600 -0.002 0.000 2.572 8 M HA 0.768 5.248 4.480 -0.000 0.000 0.299 8 M C -1.956 174.317 176.300 -0.044 0.000 1.205 8 M CA -0.671 54.614 55.300 -0.024 0.000 0.876 8 M CB 3.200 35.780 32.600 -0.034 0.000 1.728 8 M HN 0.569 nan 8.290 nan 0.000 0.458 9 L N 0.335 121.526 121.223 -0.053 0.000 2.794 9 L HA 0.627 4.967 4.340 -0.000 0.000 0.261 9 L C -1.807 175.016 176.870 -0.078 0.000 0.989 9 L CA -1.051 53.761 54.840 -0.047 0.000 0.900 9 L CB 2.012 44.041 42.059 -0.049 0.000 1.473 9 L HN 0.880 nan 8.230 nan 0.000 0.414 10 R N 0.855 121.302 120.500 -0.088 0.000 2.404 10 R HA 0.393 4.733 4.340 -0.000 0.000 0.291 10 R C -0.482 175.674 176.300 -0.239 0.000 1.025 10 R CA -0.398 55.594 56.100 -0.181 0.000 0.991 10 R CB 0.584 30.771 30.300 -0.187 0.000 1.053 10 R HN 0.951 nan 8.270 nan 0.000 0.479 11 H N 1.206 120.185 119.070 -0.153 0.000 2.983 11 H HA 0.165 4.721 4.556 -0.000 0.000 0.361 11 H C 0.440 175.728 175.328 -0.067 0.000 1.145 11 H CA 0.106 56.066 56.048 -0.146 0.000 1.404 11 H CB 0.237 29.875 29.762 -0.206 0.000 1.356 11 H HN 0.748 nan 8.280 nan 0.000 0.612 12 G N 0.802 109.666 108.800 0.106 0.000 2.636 12 G HA2 0.043 4.003 3.960 -0.000 0.000 0.246 12 G HA3 0.043 4.003 3.960 -0.000 0.000 0.246 12 G C -0.421 174.600 174.900 0.201 0.000 1.216 12 G CA -0.437 44.712 45.100 0.082 0.000 0.854 12 G HN 0.964 nan 8.290 nan 0.000 0.572 13 E N -0.421 119.845 120.200 0.109 0.000 2.568 13 E HA 0.251 4.601 4.350 -0.000 0.000 0.262 13 E C 0.703 177.388 176.600 0.142 0.000 0.961 13 E CA 0.363 56.842 56.400 0.131 0.000 0.945 13 E CB 0.139 29.881 29.700 0.069 0.000 0.924 13 E HN 0.495 nan 8.360 nan 0.000 0.467 14 G N 1.996 110.895 108.800 0.164 0.000 2.568 14 G HA2 0.488 4.448 3.960 -0.000 0.000 0.313 14 G HA3 0.488 4.448 3.960 -0.000 0.000 0.313 14 G C 0.511 175.493 174.900 0.137 0.000 1.227 14 G CA -0.087 45.071 45.100 0.096 0.000 0.979 14 G HN 0.665 nan 8.290 nan 0.000 0.486 15 A N -0.487 122.424 122.820 0.152 0.000 1.917 15 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 15 A C 1.898 179.656 177.584 0.290 0.000 1.182 15 A CA 1.754 53.917 52.037 0.211 0.000 0.633 15 A CB -0.620 18.532 19.000 0.254 0.000 0.819 15 A HN 0.689 nan 8.150 nan 0.000 0.448 16 W N 0.172 121.469 121.300 -0.006 0.000 2.519 16 W HA 0.001 4.661 4.660 -0.000 0.000 0.266 16 W C 1.862 178.374 176.519 -0.010 0.000 1.253 16 W CA 0.900 58.236 57.345 -0.015 0.000 1.274 16 W CB -0.899 28.547 29.460 -0.024 0.000 1.114 16 W HN 0.467 nan 8.180 nan 0.000 0.596 17 N N 0.109 118.948 118.700 0.231 0.000 2.171 17 N HA -0.139 4.601 4.740 -0.000 0.000 0.184 17 N C 1.694 177.245 175.510 0.068 0.000 1.021 17 N CA 1.454 54.588 53.050 0.141 0.000 0.854 17 N CB -0.353 38.226 38.487 0.153 0.000 0.994 17 N HN 0.049 nan 8.380 nan 0.000 0.426 18 K N 1.228 121.670 120.400 0.069 0.000 2.057 18 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 18 K C 1.131 177.725 176.600 -0.010 0.000 1.050 18 K CA 1.172 57.475 56.287 0.027 0.000 0.935 18 K CB 0.113 32.633 32.500 0.034 0.000 0.715 18 K HN 0.232 nan 8.250 nan 0.000 0.439 19 E N 0.308 120.491 120.200 -0.029 0.000 2.482 19 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 19 E C -0.127 176.395 176.600 -0.130 0.000 1.047 19 E CA 0.005 56.344 56.400 -0.101 0.000 0.869 19 E CB -0.016 29.570 29.700 -0.190 0.000 0.836 19 E HN 0.302 nan 8.360 nan 0.000 0.520 20 N N 1.392 120.035 118.700 -0.095 0.000 2.756 20 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 20 N C -1.410 173.962 175.510 -0.230 0.000 1.062 20 N CA 0.624 53.592 53.050 -0.137 0.000 0.696 20 N CB -0.888 37.522 38.487 -0.128 0.000 0.946 20 N HN 0.131 nan 8.380 nan 0.000 0.548 21 R N 0.098 120.476 120.500 -0.203 0.000 2.599 21 R HA 0.395 4.735 4.340 -0.000 0.000 0.295 21 R C -0.315 175.975 176.300 -0.018 0.000 0.963 21 R CA -0.802 55.152 56.100 -0.243 0.000 0.883 21 R CB 0.699 30.720 30.300 -0.464 0.000 1.171 21 R HN 0.006 nan 8.270 nan 0.000 0.450 22 F N 1.119 121.100 119.950 0.051 0.000 2.571 22 F HA -0.062 4.465 4.527 -0.000 0.000 0.384 22 F C 1.454 177.443 175.800 0.314 0.000 1.058 22 F CA -0.061 57.973 58.000 0.056 0.000 1.200 22 F CB 0.440 39.295 39.000 -0.241 0.000 1.077 22 F HN 0.597 nan 8.300 nan 0.000 0.558 23 C N 1.693 121.278 119.300 0.474 0.000 2.480 23 C HA 0.154 4.613 4.460 -0.000 0.000 0.304 23 C C 2.133 177.142 174.990 0.031 0.000 1.399 23 C CA 1.143 60.267 59.018 0.175 0.000 1.900 23 C CB -0.555 27.192 27.740 0.012 0.000 2.194 23 C HN 1.086 nan 8.230 nan 0.000 0.550 24 S N -0.594 115.205 115.700 0.165 0.000 4.054 24 S HA -0.335 4.134 4.470 -0.000 0.000 0.618 24 S C 0.547 175.155 174.600 0.014 0.000 2.026 24 S CA 1.956 60.233 58.200 0.128 0.000 4.205 24 S CB -1.782 61.506 63.200 0.146 0.000 0.233 24 S HN 0.689 nan 8.310 nan 0.000 0.612 25 W N 2.587 123.643 121.300 -0.408 0.000 2.961 25 W HA 0.311 4.971 4.660 -0.000 0.000 0.240 25 W C 0.872 177.189 176.519 -0.338 0.000 1.305 25 W CA 0.339 57.437 57.345 -0.413 0.000 1.465 25 W CB -1.053 28.042 29.460 -0.608 0.000 1.135 25 W HN 0.354 nan 8.180 nan 0.000 0.688 26 V N 1.789 121.588 119.914 -0.192 0.000 2.521 26 V HA -0.118 4.002 4.120 -0.000 0.000 0.286 26 V C 0.623 176.509 176.094 -0.347 0.000 1.034 26 V CA -0.006 62.110 62.300 -0.307 0.000 1.045 26 V CB 0.719 32.148 31.823 -0.656 0.000 0.974 26 V HN -0.188 nan 8.190 nan 0.000 0.480 27 D N 3.757 124.013 120.400 -0.240 0.000 2.982 27 D HA 0.033 4.673 4.640 -0.000 0.000 0.238 27 D C 0.670 176.817 176.300 -0.255 0.000 1.168 27 D CA 0.035 53.903 54.000 -0.219 0.000 0.947 27 D CB -0.074 40.642 40.800 -0.139 0.000 1.147 27 D HN 0.458 nan 8.370 nan 0.000 0.450 28 Q N 0.650 120.210 119.800 -0.402 0.000 2.421 28 Q HA 0.152 4.492 4.340 -0.000 0.000 0.255 28 Q C 0.423 176.279 176.000 -0.239 0.000 1.013 28 Q CA 0.326 55.902 55.803 -0.378 0.000 0.895 28 Q CB 1.100 29.430 28.738 -0.681 0.000 1.271 28 Q HN 0.289 nan 8.270 nan 0.000 0.460 29 K N 1.005 121.313 120.400 -0.153 0.000 2.109 29 K HA 0.432 4.752 4.320 -0.000 0.000 0.243 29 K C 0.169 176.704 176.600 -0.108 0.000 1.006 29 K CA -0.699 55.505 56.287 -0.138 0.000 0.917 29 K CB 0.689 33.109 32.500 -0.134 0.000 1.081 29 K HN 0.378 nan 8.250 nan 0.000 0.468 30 L N 2.029 123.183 121.223 -0.115 0.000 2.464 30 L HA 0.035 4.375 4.340 -0.000 0.000 0.264 30 L C 0.564 177.414 176.870 -0.034 0.000 1.199 30 L CA -0.374 54.435 54.840 -0.052 0.000 0.818 30 L CB 0.075 42.107 42.059 -0.045 0.000 1.102 30 L HN 0.773 nan 8.230 nan 0.000 0.473 31 N N -0.936 117.768 118.700 0.007 0.000 2.671 31 N HA 0.190 4.929 4.740 -0.000 0.000 0.303 31 N C 0.637 176.151 175.510 0.007 0.000 1.277 31 N CA -0.264 52.793 53.050 0.012 0.000 0.933 31 N CB 0.365 38.873 38.487 0.034 0.000 1.190 31 N HN 0.532 nan 8.380 nan 0.000 0.600 32 S N -0.672 115.034 115.700 0.010 0.000 2.370 32 S HA -0.235 4.235 4.470 -0.000 0.000 0.226 32 S C 1.269 175.877 174.600 0.015 0.000 1.033 32 S CA 1.396 59.602 58.200 0.010 0.000 1.011 32 S CB -0.744 62.462 63.200 0.011 0.000 0.852 32 S HN 0.627 nan 8.310 nan 0.000 0.457 33 E N 1.863 122.074 120.200 0.018 0.000 2.085 33 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 33 E C 2.335 178.949 176.600 0.023 0.000 0.994 33 E CA 1.176 57.587 56.400 0.019 0.000 0.801 33 E CB -1.032 28.680 29.700 0.020 0.000 0.743 33 E HN 0.670 nan 8.360 nan 0.000 0.453 34 G N 0.243 109.061 108.800 0.030 0.000 2.422 34 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 34 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 34 G C 1.509 176.427 174.900 0.031 0.000 1.140 34 G CA 0.843 45.967 45.100 0.039 0.000 0.775 34 G HN 0.131 nan 8.290 nan 0.000 0.545 35 M N -0.124 119.489 119.600 0.022 0.000 2.175 35 M HA 0.031 4.510 4.480 -0.000 0.000 0.264 35 M C 2.363 178.680 176.300 0.028 0.000 1.063 35 M CA 1.371 56.686 55.300 0.025 0.000 1.119 35 M CB -0.102 32.508 32.600 0.017 0.000 1.377 35 M HN 0.186 nan 8.290 nan 0.000 0.415 36 E N 0.885 121.099 120.200 0.024 0.000 2.106 36 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 36 E C 1.681 178.294 176.600 0.021 0.000 0.984 36 E CA 1.352 57.766 56.400 0.023 0.000 0.806 36 E CB 0.048 29.759 29.700 0.019 0.000 0.750 36 E HN 0.455 nan 8.360 nan 0.000 0.458 37 E N -0.169 120.042 120.200 0.019 0.000 2.077 37 E HA -0.200 4.149 4.350 -0.000 0.000 0.193 37 E C 2.052 178.661 176.600 0.015 0.000 0.989 37 E CA 0.957 57.365 56.400 0.014 0.000 0.800 37 E CB -0.212 29.494 29.700 0.009 0.000 0.746 37 E HN 0.355 nan 8.360 nan 0.000 0.452 38 A N 1.560 124.392 122.820 0.020 0.000 1.902 38 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 38 A C 2.086 179.686 177.584 0.026 0.000 1.181 38 A CA 1.334 53.383 52.037 0.019 0.000 0.623 38 A CB -0.394 18.623 19.000 0.028 0.000 0.818 38 A HN 0.075 nan 8.150 nan 0.000 0.443 39 R N -0.410 120.110 120.500 0.033 0.000 2.096 39 R HA -0.087 4.252 4.340 -0.000 0.000 0.235 39 R C 1.716 178.038 176.300 0.035 0.000 1.127 39 R CA 1.351 57.474 56.100 0.038 0.000 0.968 39 R CB -0.313 30.010 30.300 0.039 0.000 0.861 39 R HN 0.489 nan 8.270 nan 0.000 0.440 40 N N 0.374 119.092 118.700 0.029 0.000 2.244 40 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 40 N C 1.801 177.330 175.510 0.031 0.000 1.016 40 N CA 0.898 53.965 53.050 0.029 0.000 0.866 40 N CB -0.513 37.988 38.487 0.023 0.000 0.980 40 N HN 0.238 nan 8.380 nan 0.000 0.430 41 C N 0.543 119.858 119.300 0.025 0.000 2.453 41 C HA 0.038 4.498 4.460 -0.000 0.000 0.277 41 C C 2.765 177.775 174.990 0.033 0.000 1.262 41 C CA 1.274 60.304 59.018 0.020 0.000 1.718 41 C CB -1.224 26.517 27.740 0.001 0.000 2.031 41 C HN 0.483 nan 8.230 nan 0.000 0.480 42 G N 0.238 109.062 108.800 0.040 0.000 2.440 42 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 42 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 42 G C 1.778 176.724 174.900 0.076 0.000 1.154 42 G CA 0.905 46.044 45.100 0.064 0.000 0.767 42 G HN 0.700 nan 8.290 nan 0.000 0.552 43 K N -0.207 120.230 120.400 0.062 0.000 2.097 43 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 43 K C 2.537 179.180 176.600 0.070 0.000 1.049 43 K CA 1.390 57.714 56.287 0.063 0.000 0.933 43 K CB -0.113 32.417 32.500 0.050 0.000 0.717 43 K HN 0.303 nan 8.250 nan 0.000 0.442 44 Q N 1.401 121.240 119.800 0.065 0.000 2.079 44 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 44 Q C 1.833 177.893 176.000 0.100 0.000 0.974 44 Q CA 1.365 57.211 55.803 0.072 0.000 0.840 44 Q CB -0.147 28.625 28.738 0.057 0.000 0.898 44 Q HN 0.276 nan 8.270 nan 0.000 0.430 45 L N 0.204 121.482 121.223 0.091 0.000 2.141 45 L HA -0.124 4.215 4.340 -0.000 0.000 0.209 45 L C 2.545 179.553 176.870 0.230 0.000 1.094 45 L CA 1.413 56.332 54.840 0.131 0.000 0.763 45 L CB -0.462 41.645 42.059 0.080 0.000 0.908 45 L HN 0.253 nan 8.230 nan 0.000 0.437 46 K N 0.657 121.152 120.400 0.157 0.000 2.057 46 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 46 K C 2.122 178.791 176.600 0.114 0.000 1.050 46 K CA 1.228 57.594 56.287 0.132 0.000 0.935 46 K CB -0.066 32.494 32.500 0.100 0.000 0.715 46 K HN 0.242 nan 8.250 nan 0.000 0.439 47 A N 0.984 123.868 122.820 0.106 0.000 2.076 47 A HA -0.081 4.239 4.320 -0.000 0.000 0.220 47 A C 1.753 179.394 177.584 0.093 0.000 1.160 47 A CA 1.086 53.174 52.037 0.085 0.000 0.653 47 A CB -0.325 18.720 19.000 0.076 0.000 0.801 47 A HN 0.346 nan 8.150 nan 0.000 0.455 48 L N -1.351 119.964 121.223 0.152 0.000 2.628 48 L HA 0.144 4.483 4.340 -0.000 0.000 0.229 48 L C 0.050 176.943 176.870 0.039 0.000 1.137 48 L CA 0.103 55.034 54.840 0.151 0.000 0.909 48 L CB -0.575 41.686 42.059 0.337 0.000 1.137 48 L HN 0.532 nan 8.230 nan 0.000 0.470 49 N N -1.249 117.480 118.700 0.047 0.000 2.741 49 N HA -0.227 4.513 4.740 -0.000 0.000 0.250 49 N C -0.250 175.187 175.510 -0.122 0.000 1.115 49 N CA 0.015 53.045 53.050 -0.032 0.000 0.724 49 N CB -1.348 37.090 38.487 -0.081 0.000 1.090 49 N HN 0.129 nan 8.380 nan 0.000 0.558 50 F N 1.810 121.678 119.950 -0.137 0.000 2.538 50 F HA 0.084 4.611 4.527 -0.000 0.000 0.371 50 F C 1.139 176.720 175.800 -0.365 0.000 1.087 50 F CA 0.581 58.382 58.000 -0.332 0.000 1.250 50 F CB 0.509 39.216 39.000 -0.488 0.000 1.110 50 F HN -0.007 nan 8.300 nan 0.000 0.570 51 E N 4.659 124.685 120.200 -0.291 0.000 2.437 51 E HA 0.200 4.550 4.350 -0.000 0.000 0.238 51 E C -1.048 175.438 176.600 -0.190 0.000 0.969 51 E CA -0.477 55.829 56.400 -0.156 0.000 0.759 51 E CB 0.807 30.478 29.700 -0.047 0.000 1.283 51 E HN 0.342 nan 8.360 nan 0.000 0.416 52 F N 1.497 121.480 119.950 0.056 0.000 2.459 52 F HA 0.059 4.585 4.527 -0.000 0.000 0.346 52 F C 1.513 177.280 175.800 -0.056 0.000 1.128 52 F CA 0.217 58.228 58.000 0.017 0.000 1.268 52 F CB 0.739 39.722 39.000 -0.028 0.000 1.161 52 F HN 0.402 nan 8.300 nan 0.000 0.583 53 D N 1.627 122.134 120.400 0.178 0.000 2.422 53 D HA 0.244 4.884 4.640 -0.000 0.000 0.218 53 D C 0.005 176.324 176.300 0.031 0.000 1.047 53 D CA 0.792 54.847 54.000 0.093 0.000 0.885 53 D CB 0.750 41.614 40.800 0.106 0.000 1.035 53 D HN 0.217 nan 8.370 nan 0.000 0.502 54 L N 0.411 121.654 121.223 0.033 0.000 2.506 54 L HA 0.420 4.760 4.340 -0.000 0.000 0.257 54 L C -1.248 175.503 176.870 -0.197 0.000 0.964 54 L CA -0.837 53.922 54.840 -0.135 0.000 0.836 54 L CB 3.226 45.184 42.059 -0.168 0.000 1.384 54 L HN -0.383 nan 8.230 nan 0.000 0.410 55 V N 1.759 121.441 119.914 -0.387 0.000 2.604 55 V HA 0.554 4.674 4.120 -0.000 0.000 0.305 55 V C -1.024 174.774 176.094 -0.493 0.000 1.043 55 V CA -0.452 61.645 62.300 -0.340 0.000 0.888 55 V CB 2.024 33.686 31.823 -0.268 0.000 0.995 55 V HN 0.396 nan 8.190 nan 0.000 0.429 56 F N 2.418 122.342 119.950 -0.044 0.000 2.520 56 F HA 0.775 5.302 4.527 -0.000 0.000 0.322 56 F C 0.521 176.308 175.800 -0.022 0.000 1.103 56 F CA -0.361 57.649 58.000 0.017 0.000 0.926 56 F CB 2.437 41.491 39.000 0.090 0.000 1.154 56 F HN 0.613 nan 8.300 nan 0.000 0.453 57 T N -1.646 112.990 114.554 0.135 0.000 2.804 57 T HA 0.707 5.056 4.350 -0.000 0.000 0.290 57 T C -0.213 174.483 174.700 -0.006 0.000 1.099 57 T CA -0.650 61.452 62.100 0.004 0.000 1.011 57 T CB 1.332 70.129 68.868 -0.118 0.000 1.291 57 T HN 0.613 nan 8.240 nan 0.000 0.523 58 S N -0.198 115.477 115.700 -0.042 0.000 2.690 58 S HA 0.476 4.946 4.470 -0.000 0.000 0.285 58 S C 1.319 175.849 174.600 -0.117 0.000 1.135 58 S CA -0.083 58.079 58.200 -0.063 0.000 1.020 58 S CB 0.508 63.743 63.200 0.059 0.000 1.159 58 S HN 1.592 nan 8.310 nan 0.000 0.534 59 V N -1.648 118.170 119.914 -0.161 0.000 3.596 59 V HA 0.434 4.554 4.120 -0.000 0.000 0.289 59 V C 0.089 176.043 176.094 -0.233 0.000 1.336 59 V CA -0.170 62.005 62.300 -0.208 0.000 1.137 59 V CB -1.357 30.312 31.823 -0.256 0.000 0.966 59 V HN 0.585 nan 8.190 nan 0.000 0.428 60 L N 3.226 124.339 121.223 -0.183 0.000 2.290 60 L HA 0.349 4.689 4.340 -0.000 0.000 0.284 60 L C 1.970 178.739 176.870 -0.167 0.000 1.078 60 L CA -0.035 54.704 54.840 -0.168 0.000 0.815 60 L CB 1.070 43.054 42.059 -0.124 0.000 1.162 60 L HN 0.382 nan 8.230 nan 0.000 0.435 61 N N 5.028 123.620 118.700 -0.179 0.000 2.272 61 N HA -0.256 4.483 4.740 -0.000 0.000 0.185 61 N C 1.487 176.918 175.510 -0.133 0.000 1.014 61 N CA 1.332 54.273 53.050 -0.182 0.000 0.870 61 N CB -0.055 38.395 38.487 -0.061 0.000 0.975 61 N HN 0.719 nan 8.380 nan 0.000 0.433 62 R N 0.897 121.307 120.500 -0.150 0.000 2.148 62 R HA -0.027 4.313 4.340 -0.000 0.000 0.227 62 R C 2.266 178.450 176.300 -0.195 0.000 1.103 62 R CA 1.634 57.625 56.100 -0.181 0.000 0.983 62 R CB -0.504 29.580 30.300 -0.360 0.000 0.874 62 R HN 0.359 nan 8.270 nan 0.000 0.451 63 S N 0.895 116.447 115.700 -0.246 0.000 2.425 63 S HA 0.025 4.495 4.470 -0.000 0.000 0.225 63 S C 2.028 176.444 174.600 -0.307 0.000 1.024 63 S CA 0.328 58.359 58.200 -0.282 0.000 0.951 63 S CB -0.258 62.731 63.200 -0.351 0.000 0.796 63 S HN 0.316 nan 8.310 nan 0.000 0.498 64 I N 1.352 121.668 120.570 -0.424 0.000 2.233 64 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 64 I C 2.872 178.400 176.117 -0.981 0.000 1.093 64 I CA 1.333 62.183 61.300 -0.750 0.000 1.380 64 I CB -0.551 36.883 38.000 -0.943 0.000 1.067 64 I HN 0.338 nan 8.210 nan 0.000 0.413 65 H N 0.362 119.032 119.070 -0.666 0.000 2.387 65 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 65 H C 2.381 177.609 175.328 -0.167 0.000 1.090 65 H CA 1.828 57.647 56.048 -0.382 0.000 1.332 65 H CB -0.265 29.372 29.762 -0.208 0.000 1.386 65 H HN 0.295 nan 8.280 nan 0.000 0.516 66 T N 0.730 115.242 114.554 -0.070 0.000 2.746 66 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 66 T C 2.300 176.967 174.700 -0.054 0.000 1.039 66 T CA 1.231 63.308 62.100 -0.038 0.000 1.142 66 T CB -0.320 68.516 68.868 -0.053 0.000 0.866 66 T HN 0.448 nan 8.240 nan 0.000 0.444 67 A N 0.792 123.532 122.820 -0.134 0.000 1.898 67 A HA -0.081 4.238 4.320 -0.000 0.000 0.216 67 A C 2.093 179.711 177.584 0.057 0.000 1.181 67 A CA 1.232 53.204 52.037 -0.108 0.000 0.620 67 A CB -0.937 17.959 19.000 -0.174 0.000 0.819 67 A HN 0.564 nan 8.150 nan 0.000 0.442 68 W N 0.103 121.344 121.300 -0.099 0.000 2.338 68 W HA -0.088 4.572 4.660 -0.000 0.000 0.304 68 W C 2.094 178.591 176.519 -0.038 0.000 1.212 68 W CA 0.777 58.075 57.345 -0.079 0.000 1.264 68 W CB -1.336 28.077 29.460 -0.079 0.000 1.142 68 W HN 0.267 nan 8.180 nan 0.000 0.512 69 L N -0.596 120.761 121.223 0.223 0.000 2.046 69 L HA -0.217 4.122 4.340 -0.000 0.000 0.208 69 L C 2.338 179.257 176.870 0.082 0.000 1.077 69 L CA 1.127 56.048 54.840 0.135 0.000 0.747 69 L CB -0.838 41.287 42.059 0.110 0.000 0.896 69 L HN -0.122 nan 8.230 nan 0.000 0.432 70 I N -0.344 120.257 120.570 0.052 0.000 2.179 70 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 70 I C 2.423 178.564 176.117 0.039 0.000 1.088 70 I CA 1.404 62.719 61.300 0.026 0.000 1.357 70 I CB -0.219 37.758 38.000 -0.039 0.000 1.051 70 I HN 0.216 nan 8.210 nan 0.000 0.409 71 L N 0.293 121.531 121.223 0.025 0.000 2.083 71 L HA -0.243 4.096 4.340 -0.000 0.000 0.209 71 L C 2.597 179.479 176.870 0.019 0.000 1.083 71 L CA 1.503 56.346 54.840 0.004 0.000 0.752 71 L CB -0.612 41.427 42.059 -0.033 0.000 0.899 71 L HN 0.345 nan 8.230 nan 0.000 0.433 72 E N 0.142 120.364 120.200 0.038 0.000 2.077 72 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 72 E C 2.010 178.641 176.600 0.050 0.000 0.989 72 E CA 1.037 57.460 56.400 0.038 0.000 0.800 72 E CB 0.160 29.887 29.700 0.044 0.000 0.746 72 E HN 0.347 nan 8.360 nan 0.000 0.452 73 E N 0.381 120.615 120.200 0.057 0.000 2.160 73 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 73 E C 2.126 178.769 176.600 0.072 0.000 0.991 73 E CA 0.808 57.245 56.400 0.062 0.000 0.810 73 E CB -0.068 29.669 29.700 0.062 0.000 0.742 73 E HN 0.425 nan 8.360 nan 0.000 0.466 74 L N -0.714 120.557 121.223 0.081 0.000 2.509 74 L HA 0.121 4.461 4.340 -0.000 0.000 0.222 74 L C 1.293 178.219 176.870 0.093 0.000 1.123 74 L CA 0.430 55.329 54.840 0.098 0.000 0.856 74 L CB -0.076 42.062 42.059 0.132 0.000 0.985 74 L HN 0.183 nan 8.230 nan 0.000 0.456 75 G N 0.621 109.469 108.800 0.080 0.000 2.198 75 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 75 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 75 G C 0.365 175.347 174.900 0.137 0.000 1.042 75 G CA 0.146 45.311 45.100 0.109 0.000 0.791 75 G HN 0.511 nan 8.290 nan 0.000 0.502 76 Q N -1.035 118.763 119.800 -0.003 0.000 2.182 76 Q HA 0.313 4.653 4.340 -0.000 0.000 0.270 76 Q C 1.341 177.074 176.000 -0.444 0.000 0.861 76 Q CA -0.173 55.444 55.803 -0.311 0.000 1.098 76 Q CB 0.409 28.978 28.738 -0.282 0.000 1.188 76 Q HN 0.544 nan 8.270 nan 0.000 0.464 77 E N 0.524 120.627 120.200 -0.162 0.000 2.331 77 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 77 E C 1.202 177.730 176.600 -0.119 0.000 1.008 77 E CA 1.229 57.553 56.400 -0.127 0.000 0.843 77 E CB -0.064 29.602 29.700 -0.056 0.000 0.761 77 E HN 0.602 nan 8.360 nan 0.000 0.507 78 W N -0.061 121.228 121.300 -0.018 0.000 2.800 78 W HA 0.177 4.837 4.660 -0.000 0.000 0.249 78 W C -0.204 176.310 176.519 -0.009 0.000 1.294 78 W CA -0.193 57.140 57.345 -0.021 0.000 1.402 78 W CB -0.616 28.837 29.460 -0.013 0.000 1.126 78 W HN -0.253 nan 8.180 nan 0.000 0.652 79 V N 4.578 124.104 119.914 -0.646 0.000 2.529 79 V HA 0.009 4.129 4.120 -0.000 0.000 0.292 79 V C -1.586 174.394 176.094 -0.189 0.000 1.028 79 V CA -1.056 60.935 62.300 -0.515 0.000 1.074 79 V CB -0.175 31.294 31.823 -0.591 0.000 0.958 79 V HN -0.271 nan 8.190 nan 0.000 0.481 80 P HA 0.110 nan 4.420 nan 0.000 0.264 80 P C -0.741 176.463 177.300 -0.160 0.000 1.183 80 P CA 0.245 63.294 63.100 -0.085 0.000 0.763 80 P CB 0.427 32.090 31.700 -0.063 0.000 0.807 81 V N 3.765 123.606 119.914 -0.122 0.000 2.604 81 V HA 0.379 4.498 4.120 -0.000 0.000 0.305 81 V C 0.051 176.064 176.094 -0.136 0.000 1.043 81 V CA -0.429 61.785 62.300 -0.144 0.000 0.888 81 V CB 1.965 33.780 31.823 -0.014 0.000 0.995 81 V HN 0.494 nan 8.190 nan 0.000 0.429 82 E N 1.769 121.852 120.200 -0.195 0.000 2.272 82 E HA 0.655 5.005 4.350 -0.000 0.000 0.269 82 E C -1.341 175.298 176.600 0.066 0.000 0.877 82 E CA -0.480 55.890 56.400 -0.049 0.000 0.755 82 E CB 2.398 32.078 29.700 -0.034 0.000 1.192 82 E HN 0.665 nan 8.360 nan 0.000 0.422 83 S N 1.129 116.870 115.700 0.068 0.000 2.513 83 S HA 0.639 5.108 4.470 -0.000 0.000 0.299 83 S C -0.975 173.609 174.600 -0.027 0.000 1.087 83 S CA -0.733 57.478 58.200 0.019 0.000 1.012 83 S CB 1.900 65.066 63.200 -0.056 0.000 1.044 83 S HN 0.371 nan 8.310 nan 0.000 0.485 84 S N 1.833 117.436 115.700 -0.162 0.000 2.541 84 S HA 0.440 4.909 4.470 -0.000 0.000 0.271 84 S C 0.258 174.666 174.600 -0.319 0.000 1.133 84 S CA -0.862 57.127 58.200 -0.351 0.000 0.876 84 S CB 0.682 63.255 63.200 -1.045 0.000 1.105 84 S HN 0.950 nan 8.310 nan 0.000 0.470 85 W N 4.701 125.836 121.300 -0.275 0.000 2.525 85 W HA 0.015 4.675 4.660 -0.000 0.000 0.259 85 W C 0.801 177.177 176.519 -0.238 0.000 1.253 85 W CA 0.360 57.552 57.345 -0.255 0.000 1.262 85 W CB -0.564 28.828 29.460 -0.114 0.000 1.122 85 W HN 0.706 nan 8.180 nan 0.000 0.607 86 R N 0.911 120.696 120.500 -1.191 0.000 2.328 86 R HA 0.034 4.374 4.340 -0.000 0.000 0.207 86 R C 1.878 177.853 176.300 -0.541 0.000 1.056 86 R CA 0.735 56.147 56.100 -1.147 0.000 1.016 86 R CB -0.172 29.494 30.300 -1.057 0.000 0.872 86 R HN 0.302 nan 8.270 nan 0.000 0.471 87 L N -0.061 120.929 121.223 -0.389 0.000 2.693 87 L HA 0.137 4.477 4.340 -0.000 0.000 0.235 87 L C -0.026 176.808 176.870 -0.061 0.000 1.127 87 L CA -0.413 54.343 54.840 -0.141 0.000 0.914 87 L CB 0.037 42.066 42.059 -0.050 0.000 1.193 87 L HN 0.036 nan 8.230 nan 0.000 0.502 88 N N 1.368 119.949 118.700 -0.197 0.000 2.329 88 N HA -0.063 4.677 4.740 -0.000 0.000 0.237 88 N C 0.275 175.601 175.510 -0.307 0.000 1.258 88 N CA 0.263 53.090 53.050 -0.372 0.000 0.866 88 N CB 0.356 38.448 38.487 -0.658 0.000 1.102 88 N HN 0.038 nan 8.380 nan 0.000 0.440 89 E N 1.050 120.854 120.200 -0.660 0.000 2.422 89 E HA -0.036 4.314 4.350 -0.000 0.000 0.260 89 E C -0.080 176.546 176.600 0.044 0.000 1.108 89 E CA -0.332 55.889 56.400 -0.299 0.000 0.943 89 E CB 0.547 30.026 29.700 -0.369 0.000 0.961 89 E HN 0.270 nan 8.360 nan 0.000 0.443 90 R N 2.804 123.322 120.500 0.030 0.000 2.585 90 R HA -0.089 4.251 4.340 -0.000 0.000 0.275 90 R C -0.629 175.679 176.300 0.013 0.000 1.018 90 R CA -0.018 56.087 56.100 0.008 0.000 1.072 90 R CB 0.021 30.218 30.300 -0.173 0.000 0.953 90 R HN 0.648 nan 8.270 nan 0.000 0.419 91 H N 5.077 124.092 119.070 -0.092 0.000 3.015 91 H HA -0.017 4.539 4.556 -0.000 0.000 0.268 91 H C -0.156 175.007 175.328 -0.275 0.000 1.113 91 H CA 0.344 56.201 56.048 -0.319 0.000 1.479 91 H CB 0.034 29.401 29.762 -0.658 0.000 1.493 91 H HN 0.591 nan 8.280 nan 0.000 0.486 92 Y N 3.668 123.975 120.300 0.012 0.000 2.553 92 Y HA -0.045 4.505 4.550 -0.000 0.000 0.303 92 Y C 1.969 177.815 175.900 -0.091 0.000 1.194 92 Y CA 0.279 58.320 58.100 -0.098 0.000 1.305 92 Y CB 0.286 38.631 38.460 -0.192 0.000 1.045 92 Y HN 1.029 nan 8.280 nan 0.000 0.514 93 G N 1.019 109.981 108.800 0.269 0.000 2.634 93 G HA2 -0.476 3.483 3.960 -0.000 0.000 0.309 93 G HA3 -0.476 3.483 3.960 -0.000 0.000 0.309 93 G C 1.345 176.239 174.900 -0.010 0.000 1.265 93 G CA 0.514 45.639 45.100 0.042 0.000 0.998 93 G HN 0.507 nan 8.290 nan 0.000 0.551 94 A N -0.689 122.112 122.820 -0.032 0.000 2.070 94 A HA 0.218 4.537 4.320 -0.000 0.000 0.220 94 A C 2.565 180.210 177.584 0.102 0.000 1.159 94 A CA 2.085 54.171 52.037 0.082 0.000 0.656 94 A CB -0.354 18.674 19.000 0.047 0.000 0.800 94 A HN 0.868 nan 8.150 nan 0.000 0.453 95 L N -0.339 120.837 121.223 -0.079 0.000 2.376 95 L HA 0.033 4.373 4.340 -0.000 0.000 0.219 95 L C 0.491 177.393 176.870 0.054 0.000 1.133 95 L CA -0.069 54.669 54.840 -0.170 0.000 0.816 95 L CB -0.566 41.102 42.059 -0.652 0.000 0.933 95 L HN 0.310 nan 8.230 nan 0.000 0.449 96 I N 0.786 121.428 120.570 0.120 0.000 2.826 96 I HA -0.107 4.062 4.170 -0.000 0.000 0.295 96 I C 1.495 177.826 176.117 0.357 0.000 1.213 96 I CA 1.145 62.574 61.300 0.214 0.000 1.436 96 I CB 0.274 38.295 38.000 0.036 0.000 1.348 96 I HN 0.376 nan 8.210 nan 0.000 0.570 97 G N 5.263 114.267 108.800 0.340 0.000 2.241 97 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 97 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 97 G C 0.215 175.131 174.900 0.026 0.000 0.998 97 G CA -0.398 44.774 45.100 0.121 0.000 0.621 97 G HN 0.463 nan 8.290 nan 0.000 0.519 98 L N 1.106 122.424 121.223 0.159 0.000 2.418 98 L HA 0.363 4.702 4.340 -0.000 0.000 0.265 98 L C 0.750 177.623 176.870 0.004 0.000 1.143 98 L CA -0.839 54.069 54.840 0.112 0.000 0.809 98 L CB 0.738 42.915 42.059 0.197 0.000 1.124 98 L HN 0.232 nan 8.230 nan 0.000 0.456 99 N N 1.835 120.504 118.700 -0.052 0.000 2.458 99 N HA 0.080 4.820 4.740 -0.000 0.000 0.270 99 N C 0.839 176.266 175.510 -0.139 0.000 1.102 99 N CA -0.080 52.885 53.050 -0.142 0.000 0.967 99 N CB 1.085 39.512 38.487 -0.100 0.000 1.078 99 N HN 0.563 nan 8.380 nan 0.000 0.471 100 R N 2.609 122.905 120.500 -0.341 0.000 2.083 100 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 100 R C 1.593 177.863 176.300 -0.050 0.000 1.137 100 R CA 1.427 57.352 56.100 -0.293 0.000 0.951 100 R CB -0.112 29.917 30.300 -0.453 0.000 0.851 100 R HN 0.713 nan 8.270 nan 0.000 0.434 101 E N 0.643 120.802 120.200 -0.069 0.000 2.077 101 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 101 E C 2.102 178.704 176.600 0.003 0.000 0.989 101 E CA 1.192 57.578 56.400 -0.024 0.000 0.800 101 E CB 0.143 29.820 29.700 -0.040 0.000 0.746 101 E HN 0.108 nan 8.360 nan 0.000 0.452 102 Q N 0.031 119.829 119.800 -0.002 0.000 2.084 102 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 102 Q C 1.996 178.032 176.000 0.060 0.000 0.978 102 Q CA 1.722 57.532 55.803 0.012 0.000 0.844 102 Q CB -0.121 28.619 28.738 0.004 0.000 0.898 102 Q HN 0.268 nan 8.270 nan 0.000 0.426 103 M N -0.482 119.203 119.600 0.141 0.000 2.159 103 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 103 M C 2.101 178.548 176.300 0.245 0.000 1.063 103 M CA 1.646 57.132 55.300 0.309 0.000 1.110 103 M CB -1.426 31.466 32.600 0.487 0.000 1.374 103 M HN 0.376 nan 8.290 nan 0.000 0.411 104 A N -0.025 122.881 122.820 0.144 0.000 1.930 104 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 104 A C 2.311 179.914 177.584 0.031 0.000 1.175 104 A CA 1.094 53.178 52.037 0.079 0.000 0.627 104 A CB -0.855 18.174 19.000 0.048 0.000 0.815 104 A HN 0.481 nan 8.150 nan 0.000 0.443 105 L N -0.378 120.852 121.223 0.012 0.000 2.046 105 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 105 L C 1.957 178.790 176.870 -0.061 0.000 1.077 105 L CA 1.782 56.610 54.840 -0.021 0.000 0.747 105 L CB -0.341 41.703 42.059 -0.023 0.000 0.896 105 L HN 0.368 nan 8.230 nan 0.000 0.432 106 N N -1.103 117.528 118.700 -0.115 0.000 2.250 106 N HA -0.092 4.648 4.740 -0.000 0.000 0.181 106 N C 1.284 176.537 175.510 -0.428 0.000 1.017 106 N CA 1.109 53.970 53.050 -0.316 0.000 0.866 106 N CB -0.132 38.058 38.487 -0.495 0.000 0.985 106 N HN 0.476 nan 8.380 nan 0.000 0.429 107 H N -1.166 117.934 119.070 0.050 0.000 2.893 107 H HA 0.420 4.975 4.556 -0.000 0.000 0.270 107 H C 0.511 175.803 175.328 -0.061 0.000 1.095 107 H CA 0.381 56.435 56.048 0.010 0.000 1.186 107 H CB 0.883 30.672 29.762 0.046 0.000 1.562 107 H HN 0.146 nan 8.280 nan 0.000 0.536 108 G N 2.411 111.231 108.800 0.034 0.000 2.907 108 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 108 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 108 G C 0.753 175.633 174.900 -0.034 0.000 1.115 108 G CA 0.022 45.114 45.100 -0.012 0.000 0.760 108 G HN 0.324 nan 8.290 nan 0.000 0.620 109 E N 1.022 121.209 120.200 -0.023 0.000 2.153 109 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 109 E C 1.744 178.316 176.600 -0.047 0.000 0.988 109 E CA 2.292 58.681 56.400 -0.018 0.000 0.811 109 E CB -0.143 29.554 29.700 -0.004 0.000 0.746 109 E HN 0.723 nan 8.360 nan 0.000 0.466 110 E N 0.294 120.455 120.200 -0.065 0.000 2.110 110 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 110 E C 2.005 178.502 176.600 -0.172 0.000 0.988 110 E CA 1.401 57.750 56.400 -0.084 0.000 0.804 110 E CB -0.223 29.435 29.700 -0.069 0.000 0.745 110 E HN 0.324 nan 8.360 nan 0.000 0.458 111 Q N 0.502 120.145 119.800 -0.261 0.000 2.079 111 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 111 Q C 2.011 177.532 176.000 -0.798 0.000 0.974 111 Q CA 1.287 56.750 55.803 -0.567 0.000 0.840 111 Q CB -0.141 28.241 28.738 -0.593 0.000 0.898 111 Q HN 0.207 nan 8.270 nan 0.000 0.430 112 V N 0.344 120.021 119.914 -0.394 0.000 2.427 112 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 112 V C 2.406 178.551 176.094 0.085 0.000 1.051 112 V CA 1.936 64.216 62.300 -0.033 0.000 1.048 112 V CB -0.551 31.371 31.823 0.165 0.000 0.666 112 V HN 0.335 nan 8.190 nan 0.000 0.456 113 R N -0.226 120.278 120.500 0.008 0.000 2.081 113 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 113 R C 2.210 178.549 176.300 0.065 0.000 1.131 113 R CA 1.634 57.769 56.100 0.059 0.000 0.960 113 R CB -0.416 29.897 30.300 0.021 0.000 0.856 113 R HN 0.425 nan 8.270 nan 0.000 0.436 114 L N -0.059 121.140 121.223 -0.041 0.000 1.989 114 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 114 L C 1.717 178.668 176.870 0.136 0.000 1.071 114 L CA 1.780 56.609 54.840 -0.018 0.000 0.749 114 L CB -0.763 41.204 42.059 -0.154 0.000 0.890 114 L HN 0.287 nan 8.230 nan 0.000 0.431 115 W N 0.424 121.778 121.300 0.090 0.000 2.338 115 W HA -0.168 4.492 4.660 -0.000 0.000 0.304 115 W C 2.819 179.453 176.519 0.191 0.000 1.212 115 W CA 1.507 58.913 57.345 0.101 0.000 1.264 115 W CB -1.051 28.441 29.460 0.054 0.000 1.142 115 W HN 0.257 nan 8.180 nan 0.000 0.512 116 R N -0.403 120.379 120.500 0.469 0.000 2.062 116 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 116 R C 2.059 178.540 176.300 0.301 0.000 1.128 116 R CA 0.994 57.373 56.100 0.464 0.000 0.960 116 R CB -0.291 30.270 30.300 0.435 0.000 0.855 116 R HN -0.084 nan 8.270 nan 0.000 0.432 117 R N 0.270 120.903 120.500 0.222 0.000 2.365 117 R HA 0.183 4.523 4.340 -0.000 0.000 0.223 117 R C 0.643 177.034 176.300 0.152 0.000 0.899 117 R CA -0.023 56.176 56.100 0.166 0.000 1.059 117 R CB 0.356 30.737 30.300 0.136 0.000 1.086 117 R HN 0.014 nan 8.270 nan 0.000 0.522 118 S N 0.302 116.094 115.700 0.154 0.000 2.563 118 S HA -0.077 4.393 4.470 -0.000 0.000 0.284 118 S C 0.847 175.551 174.600 0.173 0.000 1.331 118 S CA -0.295 57.994 58.200 0.147 0.000 1.047 118 S CB 0.553 63.831 63.200 0.130 0.000 0.859 118 S HN 0.316 nan 8.310 nan 0.000 0.514 119 Y N 4.438 124.762 120.300 0.040 0.000 2.301 119 Y HA 0.164 4.714 4.550 -0.000 0.000 0.295 119 Y C 1.712 177.625 175.900 0.022 0.000 1.119 119 Y CA 1.790 59.906 58.100 0.026 0.000 1.162 119 Y CB -0.451 38.023 38.460 0.022 0.000 1.046 119 Y HN 0.813 nan 8.280 nan 0.000 0.538 120 N N -0.805 117.874 118.700 -0.034 0.000 2.409 120 N HA 0.064 4.803 4.740 -0.000 0.000 0.174 120 N C -0.375 175.094 175.510 -0.068 0.000 1.037 120 N CA 0.287 53.263 53.050 -0.123 0.000 0.898 120 N CB 0.340 38.817 38.487 -0.017 0.000 1.010 120 N HN -0.073 nan 8.380 nan 0.000 0.445 121 V N 2.042 121.958 119.914 0.003 0.000 2.450 121 V HA 0.036 4.156 4.120 -0.000 0.000 0.281 121 V C 0.223 176.321 176.094 0.006 0.000 1.019 121 V CA 0.267 62.589 62.300 0.036 0.000 1.062 121 V CB 0.559 32.454 31.823 0.121 0.000 0.979 121 V HN 0.163 nan 8.190 nan 0.000 0.477 122 T N 8.325 122.866 114.554 -0.022 0.000 2.744 122 T HA 0.361 4.711 4.350 -0.000 0.000 0.291 122 T C -2.083 172.578 174.700 -0.065 0.000 0.957 122 T CA -0.823 61.239 62.100 -0.063 0.000 1.002 122 T CB 1.276 70.095 68.868 -0.083 0.000 0.919 122 T HN 0.494 nan 8.240 nan 0.000 0.468 123 P HA 0.221 nan 4.420 nan 0.000 0.271 123 P C -2.559 174.645 177.300 -0.161 0.000 1.233 123 P CA -1.278 61.724 63.100 -0.163 0.000 0.789 123 P CB -0.337 31.274 31.700 -0.148 0.000 0.951 124 P HA 0.110 nan 4.420 nan 0.000 0.268 124 P C -2.247 174.971 177.300 -0.137 0.000 1.204 124 P CA -0.979 62.036 63.100 -0.141 0.000 0.768 124 P CB -0.768 30.847 31.700 -0.141 0.000 0.842 125 P HA 0.044 nan 4.420 nan 0.000 0.268 125 P C 0.028 177.263 177.300 -0.108 0.000 1.205 125 P CA 0.166 63.166 63.100 -0.166 0.000 0.771 125 P CB 0.733 32.335 31.700 -0.163 0.000 0.858 126 I N 1.845 122.354 120.570 -0.102 0.000 2.634 126 I HA 0.076 4.246 4.170 -0.000 0.000 0.284 126 I C 0.474 176.624 176.117 0.054 0.000 1.124 126 I CA 0.037 61.349 61.300 0.021 0.000 1.417 126 I CB 0.478 38.527 38.000 0.082 0.000 1.396 126 I HN 0.357 nan 8.210 nan 0.000 0.571 127 E N 4.995 125.237 120.200 0.070 0.000 2.299 127 E HA 0.203 4.553 4.350 -0.000 0.000 0.260 127 E C 0.129 176.554 176.600 -0.292 0.000 0.944 127 E CA -0.689 55.643 56.400 -0.114 0.000 0.815 127 E CB 1.455 31.096 29.700 -0.098 0.000 1.252 127 E HN 0.592 nan 8.360 nan 0.000 0.418 128 E N 0.298 120.087 120.200 -0.684 0.000 2.209 128 E HA -0.175 4.174 4.350 -0.000 0.000 0.196 128 E C 1.672 178.119 176.600 -0.255 0.000 0.993 128 E CA 1.507 57.409 56.400 -0.830 0.000 0.819 128 E CB -0.022 29.291 29.700 -0.644 0.000 0.745 128 E HN 0.396 nan 8.360 nan 0.000 0.477 129 S N 0.087 115.710 115.700 -0.129 0.000 2.522 129 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 129 S C 0.862 175.487 174.600 0.041 0.000 0.986 129 S CA -0.017 58.161 58.200 -0.037 0.000 0.929 129 S CB -0.160 63.014 63.200 -0.045 0.000 0.769 129 S HN 0.245 nan 8.310 nan 0.000 0.529 130 H N 4.254 123.346 119.070 0.036 0.000 2.886 130 H HA 0.163 4.719 4.556 -0.000 0.000 0.329 130 H C -1.472 173.945 175.328 0.148 0.000 1.044 130 H CA -1.250 54.875 56.048 0.128 0.000 1.456 130 H CB 1.343 31.230 29.762 0.207 0.000 1.464 130 H HN 0.092 nan 8.280 nan 0.000 0.573 131 P HA -0.174 nan 4.420 nan 0.000 0.220 131 P C 0.210 177.488 177.300 -0.038 0.000 1.144 131 P CA 1.432 64.519 63.100 -0.020 0.000 0.800 131 P CB 0.039 31.634 31.700 -0.174 0.000 0.772 132 Y N -3.355 117.293 120.300 0.580 0.000 2.584 132 Y HA 0.170 4.720 4.550 -0.000 0.000 0.254 132 Y C 2.226 178.277 175.900 0.253 0.000 1.177 132 Y CA -0.677 57.635 58.100 0.354 0.000 1.216 132 Y CB -0.528 38.122 38.460 0.317 0.000 1.172 132 Y HN -0.141 nan 8.280 nan 0.000 0.529 133 Y N 1.243 121.730 120.300 0.311 0.000 2.163 133 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 133 Y C 2.489 178.557 175.900 0.279 0.000 1.136 133 Y CA 2.542 60.815 58.100 0.289 0.000 1.147 133 Y CB -0.524 38.073 38.460 0.228 0.000 0.987 133 Y HN 0.221 nan 8.280 nan 0.000 0.509 134 Q N 1.361 121.379 119.800 0.363 0.000 2.014 134 Q HA -0.291 4.049 4.340 -0.000 0.000 0.207 134 Q C 1.995 178.064 176.000 0.116 0.000 0.993 134 Q CA 2.331 58.277 55.803 0.239 0.000 0.850 134 Q CB -1.463 27.388 28.738 0.189 0.000 0.916 134 Q HN 0.830 nan 8.270 nan 0.000 0.417 135 E N -0.473 119.787 120.200 0.101 0.000 2.333 135 E HA -0.070 4.280 4.350 -0.000 0.000 0.198 135 E C 1.928 178.551 176.600 0.039 0.000 1.007 135 E CA 1.176 57.620 56.400 0.075 0.000 0.845 135 E CB -0.307 29.450 29.700 0.094 0.000 0.766 135 E HN 0.712 nan 8.360 nan 0.000 0.507 136 I N -0.176 120.372 120.570 -0.036 0.000 2.260 136 I HA -0.165 4.005 4.170 -0.000 0.000 0.237 136 I C 1.660 177.609 176.117 -0.281 0.000 1.075 136 I CA 0.771 61.956 61.300 -0.191 0.000 1.376 136 I CB -0.219 37.504 38.000 -0.463 0.000 1.107 136 I HN 0.036 nan 8.210 nan 0.000 0.420 137 Y N 0.778 120.954 120.300 -0.208 0.000 2.571 137 Y HA -0.024 4.526 4.550 -0.000 0.000 0.294 137 Y C 1.945 177.832 175.900 -0.021 0.000 1.141 137 Y CA 0.483 58.469 58.100 -0.190 0.000 1.308 137 Y CB -0.395 37.791 38.460 -0.457 0.000 1.002 137 Y HN 0.236 nan 8.280 nan 0.000 0.551 138 N N -0.460 118.305 118.700 0.108 0.000 2.299 138 N HA -0.073 4.667 4.740 -0.000 0.000 0.187 138 N C -0.117 175.443 175.510 0.082 0.000 1.099 138 N CA 0.305 53.417 53.050 0.103 0.000 0.867 138 N CB 0.099 38.642 38.487 0.092 0.000 0.974 138 N HN 0.312 nan 8.380 nan 0.000 0.477 139 D N 1.341 121.799 120.400 0.096 0.000 2.425 139 D HA -0.017 4.623 4.640 -0.000 0.000 0.247 139 D C 1.194 177.490 176.300 -0.006 0.000 1.147 139 D CA -0.035 53.986 54.000 0.035 0.000 0.879 139 D CB 1.340 42.148 40.800 0.013 0.000 1.179 139 D HN 0.022 nan 8.370 nan 0.000 0.456 140 R N 3.548 124.020 120.500 -0.047 0.000 2.159 140 R HA -0.169 4.171 4.340 -0.000 0.000 0.237 140 R C 2.206 178.431 176.300 -0.124 0.000 1.131 140 R CA 1.303 57.370 56.100 -0.056 0.000 0.982 140 R CB 0.025 30.297 30.300 -0.045 0.000 0.868 140 R HN 0.518 nan 8.270 nan 0.000 0.453 141 R N -0.951 119.390 120.500 -0.264 0.000 2.193 141 R HA -0.159 4.180 4.340 -0.000 0.000 0.229 141 R C 0.548 176.586 176.300 -0.438 0.000 1.110 141 R CA 1.413 57.275 56.100 -0.397 0.000 0.988 141 R CB -0.347 29.598 30.300 -0.591 0.000 0.871 141 R HN 0.305 nan 8.270 nan 0.000 0.458 142 Y N 0.871 121.127 120.300 -0.074 0.000 2.468 142 Y HA 0.292 4.841 4.550 -0.000 0.000 0.268 142 Y C 1.118 176.979 175.900 -0.066 0.000 1.177 142 Y CA -0.114 57.933 58.100 -0.089 0.000 1.265 142 Y CB 0.503 38.916 38.460 -0.078 0.000 1.103 142 Y HN 0.019 nan 8.280 nan 0.000 0.522 143 K N -0.057 120.368 120.400 0.042 0.000 2.358 143 K HA 0.167 4.486 4.320 -0.000 0.000 0.197 143 K C 0.632 177.240 176.600 0.013 0.000 1.025 143 K CA 0.493 56.800 56.287 0.032 0.000 1.104 143 K CB 0.710 33.225 32.500 0.026 0.000 0.855 143 K HN 0.161 nan 8.250 nan 0.000 0.531 144 V N -2.035 117.879 119.914 -0.001 0.000 2.915 144 V HA 0.304 4.424 4.120 -0.000 0.000 0.364 144 V C 0.233 176.344 176.094 0.028 0.000 1.354 144 V CA -0.933 61.371 62.300 0.007 0.000 1.213 144 V CB -0.919 30.900 31.823 -0.006 0.000 1.268 144 V HN 0.003 nan 8.190 nan 0.000 0.557 145 C N 2.071 121.389 119.300 0.031 0.000 2.345 145 C HA 0.449 4.909 4.460 -0.000 0.000 0.369 145 C C 1.712 176.762 174.990 0.100 0.000 1.273 145 C CA 0.547 59.610 59.018 0.074 0.000 2.310 145 C CB 1.449 29.145 27.740 -0.072 0.000 2.219 145 C HN 0.817 nan 8.230 nan 0.000 0.587 146 D N -0.163 120.361 120.400 0.206 0.000 2.336 146 D HA 0.088 4.728 4.640 -0.000 0.000 0.229 146 D C -0.089 176.306 176.300 0.159 0.000 1.061 146 D CA 0.412 54.525 54.000 0.188 0.000 0.875 146 D CB -0.221 40.721 40.800 0.236 0.000 0.904 146 D HN 0.175 nan 8.370 nan 0.000 0.525 147 V N 0.385 120.347 119.914 0.081 0.000 2.760 147 V HA 0.342 4.462 4.120 -0.000 0.000 0.309 147 V C -2.394 173.664 176.094 -0.060 0.000 1.077 147 V CA -1.977 60.328 62.300 0.009 0.000 0.910 147 V CB 2.471 34.275 31.823 -0.032 0.000 1.008 147 V HN -0.139 nan 8.190 nan 0.000 0.424 148 P HA 0.049 nan 4.420 nan 0.000 0.266 148 P C 0.755 178.023 177.300 -0.054 0.000 1.193 148 P CA -0.096 62.986 63.100 -0.030 0.000 0.770 148 P CB 0.604 32.294 31.700 -0.017 0.000 0.836 149 L N 3.731 124.941 121.223 -0.022 0.000 2.043 149 L HA -0.229 4.110 4.340 -0.000 0.000 0.212 149 L C 1.719 178.575 176.870 -0.022 0.000 1.075 149 L CA 2.164 57.006 54.840 0.003 0.000 0.752 149 L CB -1.070 41.019 42.059 0.049 0.000 0.891 149 L HN 0.478 nan 8.230 nan 0.000 0.432 150 D N -1.675 118.703 120.400 -0.038 0.000 2.310 150 D HA -0.232 4.408 4.640 -0.000 0.000 0.212 150 D C 1.561 177.809 176.300 -0.088 0.000 0.965 150 D CA 0.994 54.954 54.000 -0.067 0.000 0.879 150 D CB -0.304 40.466 40.800 -0.050 0.000 0.921 150 D HN 0.604 nan 8.370 nan 0.000 0.510 151 Q N 0.009 119.760 119.800 -0.082 0.000 2.360 151 Q HA 0.235 4.575 4.340 -0.000 0.000 0.202 151 Q C 0.621 176.544 176.000 -0.129 0.000 0.915 151 Q CA -0.225 55.526 55.803 -0.086 0.000 0.943 151 Q CB 0.892 29.599 28.738 -0.053 0.000 1.064 151 Q HN 0.326 nan 8.270 nan 0.000 0.511 152 L N 3.345 124.465 121.223 -0.171 0.000 2.439 152 L HA 0.158 4.498 4.340 -0.000 0.000 0.269 152 L C -1.777 174.968 176.870 -0.208 0.000 1.179 152 L CA -1.702 52.986 54.840 -0.252 0.000 0.828 152 L CB -0.039 41.883 42.059 -0.228 0.000 1.106 152 L HN -0.029 nan 8.230 nan 0.000 0.467 153 P HA 0.059 nan 4.420 nan 0.000 0.269 153 P C -0.482 176.496 177.300 -0.536 0.000 1.215 153 P CA -0.311 62.601 63.100 -0.314 0.000 0.780 153 P CB 0.993 32.559 31.700 -0.223 0.000 0.898 154 R N 0.037 120.180 120.500 -0.596 0.000 2.404 154 R HA 0.244 4.584 4.340 -0.000 0.000 0.237 154 R C 0.119 175.768 176.300 -1.086 0.000 0.907 154 R CA 0.191 55.852 56.100 -0.732 0.000 1.063 154 R CB 0.066 30.146 30.300 -0.366 0.000 1.134 154 R HN 0.752 nan 8.270 nan 0.000 0.529 155 S N -1.380 113.801 115.700 -0.866 0.000 2.614 155 S HA 0.470 4.940 4.470 -0.000 0.000 0.280 155 S C -1.496 172.920 174.600 -0.306 0.000 1.111 155 S CA -1.145 56.738 58.200 -0.528 0.000 0.847 155 S CB 1.794 64.809 63.200 -0.307 0.000 1.079 155 S HN 0.027 nan 8.310 nan 0.000 0.452 156 E N 0.888 120.975 120.200 -0.189 0.000 2.321 156 E HA 0.571 4.921 4.350 -0.000 0.000 0.278 156 E C -0.835 175.684 176.600 -0.136 0.000 0.902 156 E CA -0.906 55.415 56.400 -0.132 0.000 0.758 156 E CB 2.339 32.002 29.700 -0.061 0.000 1.213 156 E HN 0.838 nan 8.360 nan 0.000 0.426 157 S N 1.355 116.976 115.700 -0.131 0.000 2.669 157 S HA 0.204 4.674 4.470 -0.000 0.000 0.270 157 S C 0.894 175.403 174.600 -0.152 0.000 1.225 157 S CA -0.703 57.412 58.200 -0.142 0.000 0.991 157 S CB 0.986 64.082 63.200 -0.174 0.000 0.987 157 S HN 0.541 nan 8.310 nan 0.000 0.552 158 L N 0.818 121.957 121.223 -0.141 0.000 2.191 158 L HA 0.046 4.386 4.340 -0.000 0.000 0.212 158 L C 2.400 179.176 176.870 -0.156 0.000 1.103 158 L CA 1.798 56.601 54.840 -0.062 0.000 0.769 158 L CB -0.896 41.239 42.059 0.128 0.000 0.908 158 L HN 0.944 nan 8.230 nan 0.000 0.438 159 K N -0.825 119.259 120.400 -0.526 0.000 2.057 159 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 159 K C 1.679 178.157 176.600 -0.204 0.000 1.050 159 K CA 1.573 57.509 56.287 -0.586 0.000 0.935 159 K CB -0.095 31.888 32.500 -0.862 0.000 0.715 159 K HN 0.338 nan 8.250 nan 0.000 0.439 160 D N 0.417 120.717 120.400 -0.166 0.000 2.144 160 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 160 D C 1.974 178.258 176.300 -0.026 0.000 0.984 160 D CA 1.080 55.034 54.000 -0.076 0.000 0.834 160 D CB -0.136 40.623 40.800 -0.069 0.000 0.955 160 D HN 0.058 nan 8.370 nan 0.000 0.465 161 V N 1.299 121.196 119.914 -0.028 0.000 2.295 161 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 161 V C 2.519 178.603 176.094 -0.016 0.000 1.049 161 V CA 1.152 63.453 62.300 0.002 0.000 1.024 161 V CB -0.497 31.329 31.823 0.006 0.000 0.648 161 V HN 0.137 nan 8.190 nan 0.000 0.447 162 L N 0.282 121.503 121.223 -0.003 0.000 2.083 162 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 162 L C 2.336 179.185 176.870 -0.035 0.000 1.083 162 L CA 1.942 56.776 54.840 -0.010 0.000 0.752 162 L CB -0.797 41.299 42.059 0.061 0.000 0.899 162 L HN 0.375 nan 8.230 nan 0.000 0.433 163 E N -0.656 119.534 120.200 -0.017 0.000 2.160 163 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 163 E C 1.894 178.487 176.600 -0.012 0.000 0.991 163 E CA 1.404 57.798 56.400 -0.010 0.000 0.810 163 E CB 0.012 29.712 29.700 0.000 0.000 0.742 163 E HN 0.578 nan 8.360 nan 0.000 0.466 164 R N -0.139 120.344 120.500 -0.027 0.000 2.312 164 R HA 0.131 4.471 4.340 -0.000 0.000 0.205 164 R C 1.782 177.961 176.300 -0.201 0.000 0.904 164 R CA 0.293 56.345 56.100 -0.080 0.000 1.052 164 R CB -0.350 29.929 30.300 -0.035 0.000 1.014 164 R HN 0.126 nan 8.270 nan 0.000 0.503 165 L N -0.385 120.756 121.223 -0.137 0.000 2.316 165 L HA 0.231 4.570 4.340 -0.000 0.000 0.207 165 L C 1.605 178.460 176.870 -0.025 0.000 1.070 165 L CA 0.395 55.167 54.840 -0.112 0.000 0.820 165 L CB -0.084 41.921 42.059 -0.090 0.000 0.992 165 L HN 0.244 nan 8.230 nan 0.000 0.466 166 L N 1.275 122.459 121.223 -0.065 0.000 2.013 166 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 166 L C -0.670 176.216 176.870 0.026 0.000 1.073 166 L CA 2.255 57.049 54.840 -0.077 0.000 0.753 166 L CB -1.631 40.325 42.059 -0.172 0.000 0.890 166 L HN 0.137 nan 8.230 nan 0.000 0.432 167 P HA -0.223 nan 4.420 nan 0.000 0.216 167 P C 1.304 178.627 177.300 0.040 0.000 1.150 167 P CA 1.461 64.578 63.100 0.028 0.000 0.837 167 P CB -0.258 31.461 31.700 0.032 0.000 0.786 168 Y N -0.777 119.470 120.300 -0.089 0.000 2.242 168 Y HA -0.166 4.384 4.550 -0.000 0.000 0.291 168 Y C 2.315 178.135 175.900 -0.132 0.000 1.137 168 Y CA 1.145 59.171 58.100 -0.123 0.000 1.181 168 Y CB -0.927 37.431 38.460 -0.171 0.000 0.989 168 Y HN 0.057 nan 8.280 nan 0.000 0.527 169 W N 1.276 122.441 121.300 -0.225 0.000 2.378 169 W HA -0.239 4.421 4.660 -0.000 0.000 0.313 169 W C 1.537 177.896 176.519 -0.267 0.000 1.197 169 W CA 2.092 59.258 57.345 -0.298 0.000 1.304 169 W CB -0.838 28.510 29.460 -0.187 0.000 1.148 169 W HN 0.180 nan 8.180 nan 0.000 0.494 170 N N 0.357 118.954 118.700 -0.171 0.000 2.069 170 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 170 N C 1.618 176.950 175.510 -0.297 0.000 1.031 170 N CA 2.189 55.108 53.050 -0.219 0.000 0.852 170 N CB -0.352 38.127 38.487 -0.015 0.000 1.018 170 N HN 0.260 nan 8.380 nan 0.000 0.423 171 E N -0.353 119.703 120.200 -0.240 0.000 2.170 171 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 171 E C 1.871 178.292 176.600 -0.299 0.000 0.981 171 E CA 0.595 56.867 56.400 -0.214 0.000 0.830 171 E CB 0.283 29.916 29.700 -0.112 0.000 0.775 171 E HN 0.125 nan 8.360 nan 0.000 0.470 172 R N 0.094 120.302 120.500 -0.488 0.000 2.164 172 R HA 0.219 4.558 4.340 -0.000 0.000 0.198 172 R C 1.775 177.674 176.300 -0.668 0.000 1.028 172 R CA 0.545 56.316 56.100 -0.548 0.000 1.083 172 R CB 0.107 29.940 30.300 -0.778 0.000 1.026 172 R HN 0.038 nan 8.270 nan 0.000 0.514 173 I N 0.236 120.211 120.570 -0.991 0.000 2.296 173 I HA 0.054 4.224 4.170 -0.000 0.000 0.242 173 I C 2.237 177.773 176.117 -0.969 0.000 1.087 173 I CA 0.923 61.581 61.300 -1.069 0.000 1.393 173 I CB -0.468 36.859 38.000 -1.121 0.000 1.093 173 I HN 0.195 nan 8.210 nan 0.000 0.421 174 A N 1.800 123.796 122.820 -1.373 0.000 1.903 174 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 174 A C 0.043 177.260 177.584 -0.612 0.000 1.191 174 A CA 2.144 53.464 52.037 -1.196 0.000 0.638 174 A CB -2.066 16.266 19.000 -1.113 0.000 0.823 174 A HN 0.275 nan 8.150 nan 0.000 0.451 175 P HA -0.151 nan 4.420 nan 0.000 0.216 175 P C 1.223 178.385 177.300 -0.230 0.000 1.150 175 P CA 1.320 64.252 63.100 -0.281 0.000 0.837 175 P CB -0.033 31.535 31.700 -0.220 0.000 0.786 176 E N -0.627 119.438 120.200 -0.225 0.000 2.106 176 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 176 E C 2.114 178.624 176.600 -0.149 0.000 0.984 176 E CA 0.920 57.250 56.400 -0.116 0.000 0.806 176 E CB -1.021 28.678 29.700 -0.001 0.000 0.750 176 E HN 0.126 nan 8.360 nan 0.000 0.458 177 V N 1.797 121.553 119.914 -0.264 0.000 2.343 177 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 177 V C 2.499 178.241 176.094 -0.587 0.000 1.051 177 V CA 1.243 63.345 62.300 -0.330 0.000 1.036 177 V CB -0.514 31.095 31.823 -0.357 0.000 0.654 177 V HN 0.215 nan 8.190 nan 0.000 0.451 178 L N -0.443 120.465 121.223 -0.525 0.000 2.353 178 L HA -0.119 4.220 4.340 -0.000 0.000 0.220 178 L C 2.540 179.325 176.870 -0.141 0.000 1.133 178 L CA 1.253 55.821 54.840 -0.454 0.000 0.798 178 L CB -0.447 41.471 42.059 -0.233 0.000 0.922 178 L HN 0.298 nan 8.230 nan 0.000 0.445 179 R N -0.332 120.106 120.500 -0.103 0.000 2.299 179 R HA 0.077 4.417 4.340 -0.000 0.000 0.197 179 R C 1.346 177.690 176.300 0.074 0.000 0.971 179 R CA 0.613 56.715 56.100 0.003 0.000 1.030 179 R CB 0.156 30.450 30.300 -0.010 0.000 0.932 179 R HN 0.423 nan 8.270 nan 0.000 0.477 180 G N 1.197 110.059 108.800 0.103 0.000 2.157 180 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.239 180 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.239 180 G C -0.177 174.799 174.900 0.128 0.000 0.982 180 G CA -0.414 44.809 45.100 0.204 0.000 0.650 180 G HN 0.045 nan 8.290 nan 0.000 0.527 181 K N 1.055 121.501 120.400 0.078 0.000 2.295 181 K HA 0.408 4.728 4.320 -0.000 0.000 0.270 181 K C 0.228 176.903 176.600 0.126 0.000 1.011 181 K CA 0.109 56.450 56.287 0.089 0.000 0.953 181 K CB 0.743 33.287 32.500 0.074 0.000 0.956 181 K HN 0.127 nan 8.250 nan 0.000 0.477 182 T N 4.054 118.694 114.554 0.144 0.000 2.727 182 T HA 0.311 4.661 4.350 -0.000 0.000 0.298 182 T C 0.317 175.226 174.700 0.349 0.000 0.942 182 T CA -0.540 61.679 62.100 0.200 0.000 0.997 182 T CB 0.155 69.073 68.868 0.082 0.000 0.917 182 T HN 0.187 nan 8.240 nan 0.000 0.487 183 I N 3.942 124.741 120.570 0.382 0.000 2.525 183 I HA 0.497 4.667 4.170 -0.000 0.000 0.301 183 I C -0.195 176.161 176.117 0.398 0.000 0.992 183 I CA -1.417 60.115 61.300 0.386 0.000 1.162 183 I CB 1.510 39.706 38.000 0.326 0.000 1.332 183 I HN 0.422 nan 8.210 nan 0.000 0.458 184 L N 7.093 128.375 121.223 0.099 0.000 2.349 184 L HA 0.589 4.929 4.340 -0.000 0.000 0.278 184 L C -0.963 175.880 176.870 -0.045 0.000 0.996 184 L CA -0.038 54.657 54.840 -0.242 0.000 0.825 184 L CB 1.128 42.546 42.059 -1.069 0.000 1.243 184 L HN 0.390 nan 8.230 nan 0.000 0.412 185 I N 4.186 124.764 120.570 0.013 0.000 2.359 185 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 185 I C 0.005 176.107 176.117 -0.025 0.000 1.018 185 I CA -0.302 61.043 61.300 0.074 0.000 1.173 185 I CB 1.558 39.628 38.000 0.117 0.000 1.326 185 I HN 0.655 nan 8.210 nan 0.000 0.462 186 S N 5.597 121.262 115.700 -0.058 0.000 2.415 186 S HA 0.715 5.185 4.470 -0.000 0.000 0.313 186 S C 0.108 174.629 174.600 -0.132 0.000 1.067 186 S CA -0.246 57.883 58.200 -0.119 0.000 1.099 186 S CB 0.208 63.313 63.200 -0.159 0.000 0.991 186 S HN 0.736 nan 8.310 nan 0.000 0.491 187 A N 4.823 127.556 122.820 -0.145 0.000 3.884 187 A HA 0.759 5.079 4.320 -0.000 0.000 0.170 187 A C -0.478 176.865 177.584 -0.402 0.000 0.825 187 A CA -0.552 51.374 52.037 -0.185 0.000 0.978 187 A CB 0.592 19.596 19.000 0.006 0.000 1.566 187 A HN 0.817 nan 8.150 nan 0.000 0.770 188 H N -2.110 116.983 119.070 0.038 0.000 2.864 188 H HA 0.412 4.968 4.556 -0.000 0.000 0.354 188 H C 1.331 176.667 175.328 0.013 0.000 1.208 188 H CA -0.210 55.887 56.048 0.082 0.000 1.191 188 H CB 1.355 31.191 29.762 0.124 0.000 1.889 188 H HN 0.747 nan 8.280 nan 0.000 0.574 189 G N 0.403 109.285 108.800 0.137 0.000 2.491 189 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 189 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 189 G C 1.100 176.053 174.900 0.089 0.000 1.180 189 G CA 0.801 45.949 45.100 0.079 0.000 0.774 189 G HN 0.507 nan 8.290 nan 0.000 0.562 190 N N 0.583 119.349 118.700 0.110 0.000 2.333 190 N HA -0.056 4.683 4.740 -0.000 0.000 0.178 190 N C 2.624 178.165 175.510 0.051 0.000 1.018 190 N CA 1.276 54.367 53.050 0.068 0.000 0.882 190 N CB -0.147 38.357 38.487 0.028 0.000 0.984 190 N HN 0.447 nan 8.380 nan 0.000 0.434 191 S N 0.001 115.744 115.700 0.071 0.000 2.402 191 S HA 0.024 4.494 4.470 -0.000 0.000 0.229 191 S C 2.097 176.709 174.600 0.020 0.000 1.021 191 S CA 0.846 59.075 58.200 0.047 0.000 0.974 191 S CB -0.287 62.957 63.200 0.073 0.000 0.800 191 S HN 0.066 nan 8.310 nan 0.000 0.484 192 S N 1.898 117.612 115.700 0.023 0.000 2.387 192 S HA 0.079 4.549 4.470 -0.000 0.000 0.226 192 S C 2.010 176.578 174.600 -0.054 0.000 1.026 192 S CA 0.680 58.864 58.200 -0.026 0.000 0.972 192 S CB -0.244 62.937 63.200 -0.031 0.000 0.814 192 S HN 0.515 nan 8.310 nan 0.000 0.477 193 R N 1.215 121.702 120.500 -0.022 0.000 2.096 193 R HA -0.017 4.323 4.340 -0.000 0.000 0.235 193 R C 2.521 178.810 176.300 -0.018 0.000 1.127 193 R CA 1.207 57.292 56.100 -0.025 0.000 0.968 193 R CB -0.446 29.867 30.300 0.023 0.000 0.861 193 R HN 0.397 nan 8.270 nan 0.000 0.440 194 A N 1.119 123.941 122.820 0.004 0.000 1.877 194 A HA -0.164 4.155 4.320 -0.000 0.000 0.216 194 A C 2.053 179.616 177.584 -0.035 0.000 1.186 194 A CA 1.104 53.152 52.037 0.019 0.000 0.620 194 A CB -0.476 18.538 19.000 0.022 0.000 0.822 194 A HN 0.234 nan 8.150 nan 0.000 0.443 195 L N -0.215 120.956 121.223 -0.087 0.000 2.093 195 L HA -0.051 4.288 4.340 -0.000 0.000 0.208 195 L C 2.255 179.016 176.870 -0.182 0.000 1.085 195 L CA 1.499 56.233 54.840 -0.177 0.000 0.755 195 L CB -0.471 41.456 42.059 -0.220 0.000 0.904 195 L HN 0.403 nan 8.230 nan 0.000 0.435 196 L N -0.550 120.583 121.223 -0.151 0.000 2.083 196 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 196 L C 2.630 179.438 176.870 -0.104 0.000 1.083 196 L CA 1.558 56.309 54.840 -0.149 0.000 0.752 196 L CB -0.651 41.295 42.059 -0.189 0.000 0.899 196 L HN 0.331 nan 8.230 nan 0.000 0.433 197 K N -0.418 119.936 120.400 -0.077 0.000 2.063 197 K HA -0.281 4.039 4.320 -0.000 0.000 0.208 197 K C 2.204 178.763 176.600 -0.068 0.000 1.048 197 K CA 1.851 58.093 56.287 -0.074 0.000 0.928 197 K CB -0.103 32.348 32.500 -0.082 0.000 0.713 197 K HN 0.287 nan 8.250 nan 0.000 0.442 198 H N 0.562 119.540 119.070 -0.152 0.000 2.299 198 H HA -0.028 4.528 4.556 -0.000 0.000 0.302 198 H C 1.912 177.135 175.328 -0.175 0.000 1.078 198 H CA 1.980 57.932 56.048 -0.160 0.000 1.323 198 H CB -0.201 29.436 29.762 -0.208 0.000 1.381 198 H HN 0.121 nan 8.280 nan 0.000 0.498 199 L N -0.008 121.042 121.223 -0.288 0.000 2.093 199 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 199 L C 1.775 178.527 176.870 -0.197 0.000 1.085 199 L CA 1.619 56.276 54.840 -0.306 0.000 0.755 199 L CB -0.284 41.602 42.059 -0.289 0.000 0.904 199 L HN 0.446 nan 8.230 nan 0.000 0.435 200 E N -0.302 119.813 120.200 -0.142 0.000 2.474 200 E HA 0.104 4.454 4.350 -0.000 0.000 0.195 200 E C 1.024 177.568 176.600 -0.094 0.000 1.039 200 E CA 0.402 56.749 56.400 -0.088 0.000 0.881 200 E CB 0.408 30.087 29.700 -0.034 0.000 0.970 200 E HN 0.472 nan 8.360 nan 0.000 0.486 201 G N 2.501 111.222 108.800 -0.131 0.000 2.295 201 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.287 201 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.287 201 G C 0.135 174.982 174.900 -0.089 0.000 1.055 201 G CA 0.008 45.039 45.100 -0.115 0.000 0.922 201 G HN 0.230 nan 8.290 nan 0.000 0.503 202 I N 1.463 121.979 120.570 -0.091 0.000 2.529 202 I HA 0.248 4.418 4.170 -0.000 0.000 0.284 202 I C 1.510 177.552 176.117 -0.125 0.000 1.082 202 I CA 0.098 61.347 61.300 -0.085 0.000 1.406 202 I CB 1.022 38.980 38.000 -0.069 0.000 1.405 202 I HN 0.454 nan 8.210 nan 0.000 0.548 203 S N 3.225 118.863 115.700 -0.105 0.000 2.589 203 S HA 0.045 4.515 4.470 -0.000 0.000 0.265 203 S C 0.650 175.133 174.600 -0.194 0.000 1.342 203 S CA -0.625 57.502 58.200 -0.122 0.000 1.005 203 S CB 0.971 64.129 63.200 -0.070 0.000 0.909 203 S HN 0.582 nan 8.310 nan 0.000 0.555 204 D N 1.188 121.456 120.400 -0.220 0.000 2.221 204 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 204 D C 1.671 177.907 176.300 -0.108 0.000 0.982 204 D CA 1.520 55.347 54.000 -0.289 0.000 0.857 204 D CB -0.221 40.532 40.800 -0.078 0.000 0.934 204 D HN 0.703 nan 8.370 nan 0.000 0.475 205 E N 0.394 120.561 120.200 -0.056 0.000 2.021 205 E HA -0.064 4.285 4.350 -0.000 0.000 0.189 205 E C 1.662 178.254 176.600 -0.014 0.000 0.980 205 E CA 0.793 57.186 56.400 -0.012 0.000 0.803 205 E CB -0.182 29.515 29.700 -0.005 0.000 0.766 205 E HN 0.173 nan 8.360 nan 0.000 0.449 206 D N 0.325 120.707 120.400 -0.029 0.000 2.182 206 D HA -0.140 4.499 4.640 -0.000 0.000 0.201 206 D C 1.889 178.184 176.300 -0.007 0.000 0.986 206 D CA 0.572 54.563 54.000 -0.014 0.000 0.847 206 D CB -0.140 40.648 40.800 -0.019 0.000 0.942 206 D HN 0.091 nan 8.370 nan 0.000 0.467 207 I N 1.301 121.847 120.570 -0.041 0.000 2.423 207 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 207 I C 2.069 178.205 176.117 0.033 0.000 1.151 207 I CA 0.772 62.058 61.300 -0.023 0.000 1.421 207 I CB -0.168 37.776 38.000 -0.093 0.000 1.079 207 I HN -0.048 nan 8.210 nan 0.000 0.431 208 I N 0.666 121.262 120.570 0.043 0.000 2.423 208 I HA -0.288 3.882 4.170 -0.000 0.000 0.254 208 I C 1.410 177.568 176.117 0.068 0.000 1.151 208 I CA 1.079 62.422 61.300 0.070 0.000 1.421 208 I CB -0.624 37.416 38.000 0.067 0.000 1.079 208 I HN 0.304 nan 8.210 nan 0.000 0.431 209 N N 0.606 119.340 118.700 0.057 0.000 2.398 209 N HA 0.108 4.848 4.740 -0.000 0.000 0.188 209 N C 0.220 175.779 175.510 0.081 0.000 1.122 209 N CA 0.442 53.529 53.050 0.062 0.000 0.866 209 N CB 0.565 39.082 38.487 0.050 0.000 0.970 209 N HN 0.172 nan 8.380 nan 0.000 0.462 210 I N 1.501 122.124 120.570 0.088 0.000 2.304 210 I HA 0.183 4.353 4.170 -0.000 0.000 0.291 210 I C 0.231 176.412 176.117 0.107 0.000 1.018 210 I CA 0.081 61.450 61.300 0.115 0.000 1.260 210 I CB 0.794 38.853 38.000 0.099 0.000 1.390 210 I HN -0.287 nan 8.210 nan 0.000 0.475 211 T N 7.613 122.241 114.554 0.123 0.000 2.848 211 T HA 0.618 4.968 4.350 -0.000 0.000 0.285 211 T C -0.071 174.694 174.700 0.108 0.000 0.995 211 T CA -0.484 61.675 62.100 0.099 0.000 0.970 211 T CB 1.639 70.550 68.868 0.072 0.000 0.976 211 T HN 0.243 nan 8.240 nan 0.000 0.441 212 L N 5.707 126.983 121.223 0.088 0.000 2.317 212 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 212 L C -2.023 174.843 176.870 -0.006 0.000 1.024 212 L CA -2.226 52.671 54.840 0.095 0.000 0.810 212 L CB 1.554 43.678 42.059 0.107 0.000 1.240 212 L HN 0.358 nan 8.230 nan 0.000 0.427 213 P HA 0.179 nan 4.420 nan 0.000 0.279 213 P C -0.604 176.641 177.300 -0.091 0.000 1.252 213 P CA -0.440 62.595 63.100 -0.108 0.000 0.811 213 P CB 1.117 32.704 31.700 -0.188 0.000 1.035 214 T N -3.278 111.216 114.554 -0.099 0.000 2.918 214 T HA 0.381 4.731 4.350 -0.000 0.000 0.302 214 T C 1.123 175.775 174.700 -0.081 0.000 1.045 214 T CA 0.291 62.312 62.100 -0.132 0.000 1.114 214 T CB -0.489 68.311 68.868 -0.114 0.000 0.965 214 T HN 0.818 nan 8.240 nan 0.000 0.540 215 G N 1.126 109.878 108.800 -0.080 0.000 2.356 215 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.296 215 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.296 215 G C -0.108 174.783 174.900 -0.015 0.000 1.022 215 G CA 0.092 45.169 45.100 -0.037 0.000 0.961 215 G HN 1.152 nan 8.290 nan 0.000 0.510 216 V N 0.700 120.616 119.914 0.004 0.000 2.483 216 V HA 0.420 4.539 4.120 -0.000 0.000 0.297 216 V C -1.951 174.205 176.094 0.103 0.000 1.027 216 V CA -1.865 60.468 62.300 0.055 0.000 0.855 216 V CB 2.336 34.188 31.823 0.050 0.000 0.995 216 V HN 0.131 nan 8.190 nan 0.000 0.424 217 P HA 0.249 nan 4.420 nan 0.000 0.267 217 P C -0.663 176.684 177.300 0.078 0.000 1.205 217 P CA 0.287 63.406 63.100 0.031 0.000 0.765 217 P CB 0.384 32.072 31.700 -0.020 0.000 0.828 218 I N 3.860 124.439 120.570 0.014 0.000 2.355 218 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 218 I C -0.108 175.983 176.117 -0.043 0.000 0.999 218 I CA -1.043 60.222 61.300 -0.058 0.000 1.163 218 I CB 1.359 39.271 38.000 -0.148 0.000 1.316 218 I HN 0.164 nan 8.210 nan 0.000 0.454 219 L N 8.099 129.311 121.223 -0.019 0.000 2.276 219 L HA 0.554 4.894 4.340 -0.000 0.000 0.286 219 L C -1.212 175.682 176.870 0.041 0.000 1.061 219 L CA -0.187 54.682 54.840 0.047 0.000 0.807 219 L CB 1.240 43.359 42.059 0.101 0.000 1.177 219 L HN 0.511 nan 8.230 nan 0.000 0.429 220 L N 4.929 126.197 121.223 0.075 0.000 2.372 220 L HA 0.502 4.842 4.340 -0.000 0.000 0.274 220 L C -0.714 176.218 176.870 0.103 0.000 0.988 220 L CA -0.064 54.815 54.840 0.064 0.000 0.833 220 L CB 1.682 43.765 42.059 0.040 0.000 1.236 220 L HN 0.683 nan 8.230 nan 0.000 0.410 221 E N 5.795 126.044 120.200 0.082 0.000 2.174 221 E HA 0.532 4.882 4.350 -0.000 0.000 0.282 221 E C -1.122 175.537 176.600 0.098 0.000 0.992 221 E CA -0.417 56.040 56.400 0.095 0.000 0.803 221 E CB 1.540 31.276 29.700 0.060 0.000 1.090 221 E HN 0.490 nan 8.360 nan 0.000 0.396 222 L N 2.157 123.473 121.223 0.155 0.000 2.319 222 L HA 0.419 4.759 4.340 -0.000 0.000 0.267 222 L C 0.020 177.004 176.870 0.190 0.000 1.011 222 L CA -1.162 53.784 54.840 0.177 0.000 0.818 222 L CB 1.365 43.569 42.059 0.242 0.000 1.316 222 L HN 0.564 nan 8.230 nan 0.000 0.432 223 D N -1.379 119.117 120.400 0.159 0.000 2.539 223 D HA 0.083 4.722 4.640 -0.000 0.000 0.276 223 D C 0.732 177.167 176.300 0.224 0.000 1.206 223 D CA -0.598 53.474 54.000 0.121 0.000 1.081 223 D CB 0.373 41.212 40.800 0.064 0.000 1.142 223 D HN 0.684 nan 8.370 nan 0.000 0.595 224 E N -0.888 119.402 120.200 0.149 0.000 2.267 224 E HA -0.216 4.133 4.350 -0.000 0.000 0.197 224 E C 0.390 177.107 176.600 0.195 0.000 0.998 224 E CA 0.832 57.363 56.400 0.218 0.000 0.830 224 E CB -0.474 29.287 29.700 0.103 0.000 0.751 224 E HN 0.279 nan 8.360 nan 0.000 0.491 225 N N 0.869 119.652 118.700 0.139 0.000 2.251 225 N HA 0.162 4.902 4.740 -0.000 0.000 0.217 225 N C -0.057 175.528 175.510 0.124 0.000 1.124 225 N CA 0.105 53.218 53.050 0.105 0.000 0.843 225 N CB 0.641 39.168 38.487 0.067 0.000 1.024 225 N HN 0.176 nan 8.380 nan 0.000 0.501 226 L N 0.050 121.375 121.223 0.171 0.000 3.717 226 L HA -0.280 4.060 4.340 -0.000 0.000 0.414 226 L C -0.313 176.645 176.870 0.146 0.000 1.228 226 L CA 0.782 55.744 54.840 0.204 0.000 0.918 226 L CB -1.243 40.977 42.059 0.267 0.000 1.865 226 L HN 0.164 nan 8.230 nan 0.000 0.922 227 R N 0.588 121.142 120.500 0.091 0.000 2.445 227 R HA 0.697 5.037 4.340 -0.000 0.000 0.308 227 R C 0.525 176.840 176.300 0.025 0.000 0.961 227 R CA 0.020 56.131 56.100 0.017 0.000 0.862 227 R CB 1.641 31.938 30.300 -0.005 0.000 1.144 227 R HN 0.233 nan 8.270 nan 0.000 0.447 228 A N 2.756 125.571 122.820 -0.007 0.000 2.567 228 A HA 0.021 4.341 4.320 -0.000 0.000 0.240 228 A C 1.355 178.940 177.584 0.001 0.000 1.053 228 A CA -0.140 51.898 52.037 0.002 0.000 0.755 228 A CB 0.331 19.318 19.000 -0.022 0.000 0.978 228 A HN 0.620 nan 8.150 nan 0.000 0.507 229 V N 3.261 123.182 119.914 0.012 0.000 2.302 229 V HA 0.122 4.241 4.120 -0.000 0.000 0.243 229 V C 1.662 177.750 176.094 -0.011 0.000 1.036 229 V CA 2.092 64.394 62.300 0.003 0.000 1.020 229 V CB -1.071 30.757 31.823 0.008 0.000 0.657 229 V HN 1.089 nan 8.190 nan 0.000 0.453 230 G N -0.607 108.183 108.800 -0.016 0.000 3.042 230 G HA2 0.611 4.571 3.960 -0.000 0.000 0.278 230 G HA3 0.611 4.571 3.960 -0.000 0.000 0.278 230 G C -2.884 171.984 174.900 -0.053 0.000 1.371 230 G CA -1.003 44.077 45.100 -0.034 0.000 1.009 230 G HN 0.173 nan 8.290 nan 0.000 0.523 231 P HA 0.114 nan 4.420 nan 0.000 0.272 231 P C -0.134 177.042 177.300 -0.206 0.000 1.230 231 P CA -0.177 62.824 63.100 -0.165 0.000 0.788 231 P CB 0.359 31.920 31.700 -0.231 0.000 0.949 232 H N 0.218 119.204 119.070 -0.141 0.000 2.948 232 H HA 0.059 4.615 4.556 -0.000 0.000 0.351 232 H C -0.401 174.768 175.328 -0.265 0.000 1.079 232 H CA -0.027 55.890 56.048 -0.218 0.000 1.407 232 H CB 0.471 30.042 29.762 -0.319 0.000 1.373 232 H HN 0.482 nan 8.280 nan 0.000 0.605 233 Q N 3.011 122.721 119.800 -0.150 0.000 2.327 233 Q HA 0.273 4.613 4.340 -0.000 0.000 0.270 233 Q C -1.359 174.582 176.000 -0.099 0.000 1.022 233 Q CA -0.738 54.991 55.803 -0.123 0.000 0.773 233 Q CB 0.835 29.560 28.738 -0.023 0.000 1.251 233 Q HN 0.526 nan 8.270 nan 0.000 0.457 234 F N 3.529 123.536 119.950 0.095 0.000 2.456 234 F HA 0.198 4.725 4.527 -0.000 0.000 0.358 234 F C 0.206 176.036 175.800 0.050 0.000 1.095 234 F CA -0.392 57.653 58.000 0.076 0.000 1.216 234 F CB 0.602 39.644 39.000 0.070 0.000 1.125 234 F HN 0.337 nan 8.300 nan 0.000 0.549 235 L N 4.281 125.630 121.223 0.210 0.000 2.261 235 L HA 0.658 4.998 4.340 -0.000 0.000 0.289 235 L C 0.553 177.494 176.870 0.119 0.000 1.059 235 L CA -0.133 54.789 54.840 0.137 0.000 0.816 235 L CB 0.156 42.273 42.059 0.096 0.000 1.191 235 L HN 0.938 nan 8.230 nan 0.000 0.431 236 G N 2.697 111.558 108.800 0.102 0.000 2.320 236 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.274 236 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.274 236 G C -1.673 173.264 174.900 0.061 0.000 1.324 236 G CA -0.827 44.317 45.100 0.073 0.000 0.957 236 G HN 0.463 nan 8.290 nan 0.000 0.481 237 D N 0.863 121.287 120.400 0.039 0.000 2.358 237 D HA 0.181 4.821 4.640 -0.000 0.000 0.258 237 D C 1.413 177.726 176.300 0.021 0.000 1.223 237 D CA -0.240 53.777 54.000 0.028 0.000 0.886 237 D CB 1.084 41.894 40.800 0.016 0.000 1.120 237 D HN 0.317 nan 8.370 nan 0.000 0.482 238 Q N 3.048 122.866 119.800 0.030 0.000 2.170 238 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 238 Q C 1.349 177.347 176.000 -0.002 0.000 0.976 238 Q CA 1.270 57.089 55.803 0.026 0.000 0.858 238 Q CB 0.071 28.834 28.738 0.042 0.000 0.907 238 Q HN 0.563 nan 8.270 nan 0.000 0.433 239 E N 0.754 120.953 120.200 -0.001 0.000 2.046 239 E HA -0.044 4.305 4.350 -0.000 0.000 0.190 239 E C 1.885 178.472 176.600 -0.023 0.000 0.982 239 E CA 1.294 57.688 56.400 -0.010 0.000 0.800 239 E CB -0.435 29.263 29.700 -0.003 0.000 0.756 239 E HN 0.359 nan 8.360 nan 0.000 0.449 240 A N 0.448 123.255 122.820 -0.021 0.000 1.933 240 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 240 A C 2.239 179.789 177.584 -0.058 0.000 1.175 240 A CA 1.115 53.135 52.037 -0.029 0.000 0.628 240 A CB -0.600 18.390 19.000 -0.018 0.000 0.814 240 A HN 0.208 nan 8.150 nan 0.000 0.444 241 I N -0.837 119.688 120.570 -0.076 0.000 2.286 241 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 241 I C 2.613 178.615 176.117 -0.192 0.000 1.104 241 I CA 0.917 62.122 61.300 -0.158 0.000 1.397 241 I CB -0.267 37.621 38.000 -0.187 0.000 1.072 241 I HN 0.279 nan 8.210 nan 0.000 0.417 242 Q N 0.650 120.375 119.800 -0.124 0.000 2.119 242 Q HA -0.121 4.219 4.340 -0.000 0.000 0.201 242 Q C 2.432 178.385 176.000 -0.077 0.000 0.972 242 Q CA 1.724 57.468 55.803 -0.098 0.000 0.847 242 Q CB -0.426 28.284 28.738 -0.046 0.000 0.903 242 Q HN 0.550 nan 8.270 nan 0.000 0.433 243 A N 0.874 123.656 122.820 -0.063 0.000 1.902 243 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 243 A C 2.306 179.857 177.584 -0.056 0.000 1.181 243 A CA 1.857 53.867 52.037 -0.046 0.000 0.623 243 A CB -0.626 18.354 19.000 -0.035 0.000 0.818 243 A HN 0.356 nan 8.150 nan 0.000 0.443 244 A N -0.119 122.654 122.820 -0.078 0.000 1.933 244 A HA -0.062 4.257 4.320 -0.000 0.000 0.218 244 A C 2.107 179.639 177.584 -0.087 0.000 1.175 244 A CA 1.483 53.471 52.037 -0.082 0.000 0.628 244 A CB -0.569 18.368 19.000 -0.105 0.000 0.814 244 A HN 0.501 nan 8.150 nan 0.000 0.444 245 I N -0.682 119.817 120.570 -0.117 0.000 2.252 245 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 245 I C 2.527 178.618 176.117 -0.043 0.000 1.102 245 I CA 1.749 62.992 61.300 -0.095 0.000 1.385 245 I CB -0.223 37.703 38.000 -0.123 0.000 1.064 245 I HN 0.369 nan 8.210 nan 0.000 0.414 246 K N 1.547 121.923 120.400 -0.039 0.000 2.097 246 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 246 K C 2.213 178.805 176.600 -0.014 0.000 1.049 246 K CA 1.447 57.722 56.287 -0.019 0.000 0.933 246 K CB -0.017 32.472 32.500 -0.018 0.000 0.717 246 K HN 0.115 nan 8.250 nan 0.000 0.442 247 K N 0.368 120.754 120.400 -0.022 0.000 2.097 247 K HA -0.113 4.207 4.320 -0.000 0.000 0.206 247 K C 1.768 178.362 176.600 -0.010 0.000 1.049 247 K CA 1.341 57.617 56.287 -0.017 0.000 0.933 247 K CB 0.101 32.588 32.500 -0.022 0.000 0.717 247 K HN 0.008 nan 8.250 nan 0.000 0.442 248 V N 1.741 121.650 119.914 -0.008 0.000 2.358 248 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 248 V C 1.929 178.037 176.094 0.023 0.000 1.047 248 V CA 1.937 64.243 62.300 0.009 0.000 1.035 248 V CB -0.433 31.397 31.823 0.012 0.000 0.658 248 V HN 0.389 nan 8.190 nan 0.000 0.452 249 E N 0.045 120.258 120.200 0.021 0.000 2.110 249 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 249 E C 1.740 178.354 176.600 0.022 0.000 0.988 249 E CA 1.335 57.754 56.400 0.031 0.000 0.804 249 E CB -0.203 29.513 29.700 0.026 0.000 0.745 249 E HN 0.574 nan 8.360 nan 0.000 0.458 250 D N 0.736 121.141 120.400 0.008 0.000 2.348 250 D HA -0.092 4.548 4.640 -0.000 0.000 0.216 250 D C 1.599 177.896 176.300 -0.005 0.000 0.970 250 D CA 0.593 54.594 54.000 0.002 0.000 0.889 250 D CB -0.038 40.759 40.800 -0.004 0.000 0.912 250 D HN 0.260 nan 8.370 nan 0.000 0.524 251 Q N -0.172 119.624 119.800 -0.007 0.000 2.291 251 Q HA -0.022 4.318 4.340 -0.000 0.000 0.205 251 Q C 1.796 177.778 176.000 -0.030 0.000 0.970 251 Q CA 1.096 56.881 55.803 -0.029 0.000 0.876 251 Q CB 0.039 28.752 28.738 -0.041 0.000 0.935 251 Q HN 0.194 nan 8.270 nan 0.000 0.455 252 G N 0.353 109.155 108.800 0.004 0.000 3.284 252 G HA2 0.075 4.035 3.960 -0.000 0.000 0.236 252 G HA3 0.075 4.035 3.960 -0.000 0.000 0.236 252 G C -0.055 174.858 174.900 0.023 0.000 1.158 252 G CA -0.232 44.884 45.100 0.027 0.000 0.774 252 G HN 0.021 nan 8.290 nan 0.000 0.545 253 K N 0.064 120.469 120.400 0.008 0.000 2.208 253 K HA 0.501 4.821 4.320 -0.000 0.000 0.247 253 K C -0.864 175.735 176.600 -0.003 0.000 0.953 253 K CA -0.857 55.433 56.287 0.004 0.000 0.837 253 K CB 2.995 35.497 32.500 0.003 0.000 1.131 253 K HN -0.155 nan 8.250 nan 0.000 0.431 254 V N 2.796 122.708 119.914 -0.003 0.000 2.387 254 V HA 0.428 4.548 4.120 -0.000 0.000 0.260 254 V C 0.262 176.351 176.094 -0.009 0.000 1.054 254 V CA 0.494 62.789 62.300 -0.007 0.000 0.967 254 V CB -0.551 31.268 31.823 -0.008 0.000 1.036 254 V HN 0.982 nan 8.190 nan 0.000 0.481 255 K N 0.000 120.393 120.400 -0.012 0.000 2.780 255 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 255 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 255 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 255 K HN 0.000 nan 8.250 nan 0.000 0.543