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 1cn3_1_E DATA FIRST_RESID 34 DATA SEQUENCE MEVLDLVTGP DSVTEIEAFL NPRMGQPPTP ESLTEGGQYY GWSRGINLAT DATA SEQUENCE SDTEDSPGNN TLPTWSMAKL QLPMLNEDLT CDTLQMWEAV SVKTEVVGSG DATA SEQUENCE SLLDVHGFNK PTDTVNTKGI STPVEGSQYH VFAVGGEPLD LQGLVTDART DATA SEQUENCE KYKEEGVVTI KTITKKDMVN KDQVLNPISK AKLDKDGMYP VEIWHPDPAK DATA SEQUENCE NENTRYFGNY TGGTTTPPVL QFTNTLTTVL LDENGVGPLC KGEGLYLSCV DATA SEQUENCE DIMGWRVTRN YDVHHWRGLP RYFKITLRKR WVK 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.310 176.300 0.016 0.000 1.140 34 M CA 0.000 55.308 55.300 0.013 0.000 0.988 34 M CB 0.000 32.606 32.600 0.010 0.000 1.302 35 E N 1.715 121.927 120.200 0.021 0.000 2.229 35 E HA 0.561 4.911 4.350 -0.000 0.000 0.283 35 E C -1.054 175.568 176.600 0.037 0.000 1.030 35 E CA -0.436 55.979 56.400 0.024 0.000 0.836 35 E CB 1.307 31.019 29.700 0.020 0.000 1.068 35 E HN 0.491 nan 8.360 nan 0.000 0.401 36 V N 6.490 126.426 119.914 0.037 0.000 2.383 36 V HA 0.234 4.354 4.120 -0.000 0.000 0.275 36 V C 0.624 176.755 176.094 0.062 0.000 1.036 36 V CA -0.210 62.120 62.300 0.049 0.000 0.889 36 V CB 0.911 32.758 31.823 0.039 0.000 0.985 36 V HN 0.640 nan 8.190 nan 0.000 0.459 37 L N 2.239 123.521 121.223 0.099 0.000 2.793 37 L HA 0.587 4.927 4.340 -0.000 0.000 0.188 37 L C 0.233 177.185 176.870 0.138 0.000 1.949 37 L CA -0.936 53.971 54.840 0.111 0.000 2.556 37 L CB 0.294 42.435 42.059 0.136 0.000 2.898 37 L HN 0.414 nan 8.230 nan 0.000 0.621 38 D N 0.240 120.753 120.400 0.188 0.000 2.371 38 D HA 0.323 4.963 4.640 -0.000 0.000 0.242 38 D C -0.280 176.179 176.300 0.265 0.000 1.218 38 D CA -0.079 54.046 54.000 0.208 0.000 0.945 38 D CB 0.565 41.490 40.800 0.209 0.000 1.137 38 D HN 0.113 nan 8.370 nan 0.000 0.464 39 L N 0.748 122.070 121.223 0.164 0.000 2.397 39 L HA 0.197 4.537 4.340 -0.000 0.000 0.271 39 L C 0.028 176.950 176.870 0.086 0.000 1.148 39 L CA -0.739 54.144 54.840 0.071 0.000 0.825 39 L CB 0.791 42.881 42.059 0.050 0.000 1.117 39 L HN 0.012 nan 8.230 nan 0.000 0.456 40 V N 1.809 121.629 119.914 -0.157 0.000 2.583 40 V HA 0.248 4.368 4.120 -0.000 0.000 0.287 40 V C 0.639 176.708 176.094 -0.042 0.000 1.051 40 V CA -0.289 61.880 62.300 -0.219 0.000 1.010 40 V CB 1.357 32.763 31.823 -0.694 0.000 0.988 40 V HN 0.968 nan 8.190 nan 0.000 0.478 41 T N 1.182 115.777 114.554 0.070 0.000 2.927 41 T HA 0.923 5.273 4.350 -0.000 0.000 0.286 41 T C 0.085 174.806 174.700 0.036 0.000 1.040 41 T CA -0.062 62.067 62.100 0.049 0.000 1.010 41 T CB 1.813 70.724 68.868 0.073 0.000 1.177 41 T HN 1.828 nan 8.240 nan 0.000 0.546 42 G N 0.833 109.650 108.800 0.029 0.000 2.525 42 G HA2 0.162 4.122 3.960 -0.000 0.000 0.685 42 G HA3 0.162 4.122 3.960 -0.000 0.000 0.685 42 G C -3.042 171.867 174.900 0.016 0.000 1.290 42 G CA -0.720 44.395 45.100 0.025 0.000 0.915 42 G HN 0.842 nan 8.290 nan 0.000 0.548 43 P HA 0.243 nan 4.420 nan 0.000 0.262 43 P C -0.369 176.944 177.300 0.021 0.000 1.182 43 P CA 1.144 64.256 63.100 0.021 0.000 0.761 43 P CB 0.174 31.886 31.700 0.020 0.000 0.795 44 D N 1.220 121.645 120.400 0.041 0.000 2.723 44 D HA -0.136 4.504 4.640 -0.000 0.000 0.236 44 D C 0.840 177.188 176.300 0.079 0.000 1.138 44 D CA 1.481 55.526 54.000 0.076 0.000 0.676 44 D CB -1.919 38.930 40.800 0.081 0.000 1.069 44 D HN 0.547 nan 8.370 nan 0.000 0.430 45 S N -2.483 113.242 115.700 0.041 0.000 2.503 45 S HA 0.266 4.736 4.470 -0.000 0.000 0.217 45 S C 0.790 175.453 174.600 0.105 0.000 0.999 45 S CA -0.153 58.030 58.200 -0.029 0.000 0.914 45 S CB 1.060 64.224 63.200 -0.061 0.000 0.782 45 S HN 0.151 nan 8.310 nan 0.000 0.520 46 V N 1.125 121.141 119.914 0.170 0.000 2.628 46 V HA 0.763 4.883 4.120 -0.000 0.000 0.306 46 V C -0.230 175.981 176.094 0.194 0.000 1.045 46 V CA -0.349 62.075 62.300 0.206 0.000 0.905 46 V CB 1.718 33.607 31.823 0.110 0.000 0.997 46 V HN 0.386 nan 8.190 nan 0.000 0.436 47 T N 2.987 117.615 114.554 0.123 0.000 2.868 47 T HA 0.507 4.857 4.350 -0.000 0.000 0.306 47 T C -1.462 173.177 174.700 -0.102 0.000 1.224 47 T CA -0.455 61.620 62.100 -0.040 0.000 1.012 47 T CB 2.024 70.759 68.868 -0.222 0.000 1.221 47 T HN 0.778 nan 8.240 nan 0.000 0.499 48 E N 2.024 122.166 120.200 -0.096 0.000 2.212 48 E HA 0.602 4.952 4.350 -0.000 0.000 0.268 48 E C -1.066 175.464 176.600 -0.117 0.000 0.902 48 E CA -0.878 55.473 56.400 -0.082 0.000 0.779 48 E CB 1.535 31.218 29.700 -0.028 0.000 1.172 48 E HN 0.355 nan 8.360 nan 0.000 0.409 49 I N 2.691 123.187 120.570 -0.123 0.000 2.498 49 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 49 I C -0.588 175.464 176.117 -0.109 0.000 1.032 49 I CA -0.403 60.813 61.300 -0.140 0.000 1.073 49 I CB 1.891 39.768 38.000 -0.204 0.000 1.251 49 I HN 0.607 nan 8.210 nan 0.000 0.426 50 E N 4.167 124.314 120.200 -0.087 0.000 2.244 50 E HA 0.854 5.204 4.350 -0.000 0.000 0.266 50 E C -1.102 175.437 176.600 -0.103 0.000 0.914 50 E CA -0.831 55.512 56.400 -0.094 0.000 0.794 50 E CB 2.971 32.711 29.700 0.067 0.000 1.210 50 E HN 0.684 nan 8.360 nan 0.000 0.414 51 A N 1.655 124.390 122.820 -0.143 0.000 2.599 51 A HA 0.571 4.891 4.320 -0.000 0.000 0.294 51 A C -1.844 175.795 177.584 0.090 0.000 1.055 51 A CA -0.887 51.094 52.037 -0.093 0.000 0.683 51 A CB 0.690 19.555 19.000 -0.225 0.000 1.278 51 A HN 0.541 nan 8.150 nan 0.000 0.412 52 F N -0.051 119.957 119.950 0.097 0.000 2.540 52 F HA 0.861 5.388 4.527 -0.000 0.000 0.317 52 F C -1.376 174.513 175.800 0.149 0.000 1.104 52 F CA -1.428 56.683 58.000 0.184 0.000 0.913 52 F CB 1.172 40.288 39.000 0.194 0.000 1.170 52 F HN 0.265 nan 8.300 nan 0.000 0.450 53 L N 4.386 125.824 121.223 0.358 0.000 2.287 53 L HA 0.405 4.745 4.340 -0.000 0.000 0.287 53 L C -0.206 176.845 176.870 0.301 0.000 1.022 53 L CA -0.450 54.522 54.840 0.220 0.000 0.814 53 L CB 1.029 43.232 42.059 0.239 0.000 1.217 53 L HN 0.635 nan 8.230 nan 0.000 0.420 54 N N 4.588 123.459 118.700 0.285 0.000 2.503 54 N HA 0.312 5.052 4.740 -0.000 0.000 0.267 54 N C -2.344 173.253 175.510 0.144 0.000 1.214 54 N CA -1.112 52.078 53.050 0.233 0.000 0.959 54 N CB 0.816 39.468 38.487 0.275 0.000 1.142 54 N HN 0.325 nan 8.380 nan 0.000 0.455 55 P HA 0.183 nan 4.420 nan 0.000 0.274 55 P C -0.610 176.738 177.300 0.080 0.000 1.237 55 P CA -0.211 62.907 63.100 0.031 0.000 0.793 55 P CB 0.821 32.484 31.700 -0.062 0.000 0.977 56 R N 2.582 123.133 120.500 0.086 0.000 2.724 56 R HA 0.296 4.636 4.340 -0.000 0.000 0.284 56 R C 0.791 177.144 176.300 0.087 0.000 1.481 56 R CA -0.555 55.623 56.100 0.131 0.000 1.652 56 R CB 0.395 30.782 30.300 0.144 0.000 1.175 56 R HN 0.465 nan 8.270 nan 0.000 0.613 57 M N -0.914 118.750 119.600 0.107 0.000 2.506 57 M HA 0.162 4.642 4.480 -0.000 0.000 0.260 57 M C 1.127 177.542 176.300 0.191 0.000 1.104 57 M CA 0.908 56.273 55.300 0.109 0.000 1.112 57 M CB 0.166 32.864 32.600 0.165 0.000 1.401 57 M HN 0.645 nan 8.290 nan 0.000 0.473 58 G N -0.548 108.384 108.800 0.220 0.000 3.876 58 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.203 58 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.203 58 G C 0.110 175.147 174.900 0.227 0.000 1.162 58 G CA -0.519 44.713 45.100 0.220 0.000 0.903 58 G HN 0.369 nan 8.290 nan 0.000 0.390 59 Q N 3.148 123.128 119.800 0.299 0.000 2.295 59 Q HA 0.585 4.925 4.340 -0.000 0.000 0.259 59 Q C -2.343 173.839 176.000 0.304 0.000 0.976 59 Q CA -1.833 54.149 55.803 0.299 0.000 0.923 59 Q CB 1.226 30.212 28.738 0.413 0.000 1.185 59 Q HN 0.295 nan 8.270 nan 0.000 0.410 60 P HA 0.103 nan 4.420 nan 0.000 0.273 60 P C -2.188 175.019 177.300 -0.154 0.000 1.250 60 P CA -1.168 61.977 63.100 0.076 0.000 0.793 60 P CB 0.220 31.942 31.700 0.037 0.000 1.011 61 P HA -0.090 nan 4.420 nan 0.000 0.219 61 P C 0.275 177.258 177.300 -0.529 0.000 1.146 61 P CA 1.644 64.079 63.100 -1.108 0.000 0.808 61 P CB -0.209 31.114 31.700 -0.628 0.000 0.779 62 T N -4.990 109.427 114.554 -0.228 0.000 2.924 62 T HA 0.570 4.920 4.350 -0.000 0.000 0.291 62 T C -2.931 171.749 174.700 -0.034 0.000 1.045 62 T CA -2.623 59.416 62.100 -0.103 0.000 1.015 62 T CB 1.528 70.359 68.868 -0.062 0.000 1.103 62 T HN -0.231 nan 8.240 nan 0.000 0.496 63 P HA 0.224 nan 4.420 nan 0.000 0.269 63 P C 0.218 177.522 177.300 0.006 0.000 1.215 63 P CA -0.186 62.920 63.100 0.009 0.000 0.780 63 P CB 0.866 32.586 31.700 0.033 0.000 0.898 64 E N -0.050 120.152 120.200 0.004 0.000 2.371 64 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 64 E C 0.806 177.431 176.600 0.042 0.000 1.012 64 E CA 0.132 56.542 56.400 0.017 0.000 0.860 64 E CB -0.022 29.686 29.700 0.015 0.000 0.811 64 E HN 0.387 nan 8.360 nan 0.000 0.502 65 S N 0.975 116.698 115.700 0.037 0.000 2.563 65 S HA -0.043 4.427 4.470 -0.000 0.000 0.294 65 S C 0.919 175.545 174.600 0.043 0.000 1.279 65 S CA -0.217 58.005 58.200 0.036 0.000 1.069 65 S CB 0.333 63.553 63.200 0.034 0.000 0.828 65 S HN 0.230 nan 8.310 nan 0.000 0.497 66 L N 4.331 125.570 121.223 0.027 0.000 2.650 66 L HA 0.059 4.399 4.340 -0.000 0.000 0.235 66 L C 1.891 178.754 176.870 -0.012 0.000 1.149 66 L CA 0.838 55.681 54.840 0.006 0.000 0.887 66 L CB -0.637 41.419 42.059 -0.004 0.000 1.021 66 L HN 0.907 nan 8.230 nan 0.000 0.441 67 T N -6.482 108.080 114.554 0.013 0.000 2.975 67 T HA 0.124 4.474 4.350 -0.000 0.000 0.261 67 T C 1.046 175.778 174.700 0.053 0.000 0.984 67 T CA -0.266 61.845 62.100 0.018 0.000 0.911 67 T CB 0.304 69.179 68.868 0.011 0.000 1.127 67 T HN 0.161 nan 8.240 nan 0.000 0.514 68 E N 0.709 120.949 120.200 0.067 0.000 2.569 68 E HA 0.503 4.853 4.350 -0.000 0.000 0.205 68 E C 1.263 177.944 176.600 0.134 0.000 1.006 68 E CA 0.106 56.558 56.400 0.087 0.000 0.985 68 E CB 0.564 30.301 29.700 0.062 0.000 1.060 68 E HN 0.594 nan 8.360 nan 0.000 0.460 69 G N -0.016 108.902 108.800 0.197 0.000 2.545 69 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.195 69 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.195 69 G C 1.201 176.297 174.900 0.327 0.000 1.009 69 G CA -0.251 45.048 45.100 0.331 0.000 0.703 69 G HN 0.387 nan 8.290 nan 0.000 0.479 70 G N 1.214 110.122 108.800 0.180 0.000 2.479 70 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.220 70 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.220 70 G C 1.645 176.648 174.900 0.171 0.000 1.115 70 G CA 1.852 47.052 45.100 0.167 0.000 0.757 70 G HN 0.868 nan 8.290 nan 0.000 0.560 71 Q N -0.092 119.727 119.800 0.032 0.000 2.436 71 Q HA -0.076 4.264 4.340 -0.000 0.000 0.209 71 Q C 1.100 176.961 176.000 -0.232 0.000 0.965 71 Q CA 0.811 56.529 55.803 -0.142 0.000 0.910 71 Q CB -0.450 28.093 28.738 -0.325 0.000 0.980 71 Q HN 0.611 nan 8.270 nan 0.000 0.491 72 Y N -0.343 120.053 120.300 0.160 0.000 2.457 72 Y HA 0.188 4.738 4.550 -0.000 0.000 0.263 72 Y C 0.359 176.556 175.900 0.494 0.000 1.164 72 Y CA -0.894 57.350 58.100 0.240 0.000 1.274 72 Y CB -0.104 38.483 38.460 0.212 0.000 1.097 72 Y HN 0.119 nan 8.280 nan 0.000 0.523 73 Y N 0.781 121.313 120.300 0.388 0.000 2.544 73 Y HA 0.351 4.901 4.550 -0.000 0.000 0.330 73 Y C 1.302 177.395 175.900 0.323 0.000 1.136 73 Y CA 0.594 58.883 58.100 0.314 0.000 1.417 73 Y CB 0.369 38.953 38.460 0.206 0.000 1.229 73 Y HN 0.376 nan 8.280 nan 0.000 0.532 74 G N 3.348 112.080 108.800 -0.113 0.000 2.201 74 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.212 74 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.212 74 G C -0.808 173.891 174.900 -0.335 0.000 0.994 74 G CA -0.105 44.782 45.100 -0.354 0.000 0.644 74 G HN 0.676 nan 8.290 nan 0.000 0.508 75 W N 0.796 122.201 121.300 0.175 0.000 2.992 75 W HA 0.749 5.409 4.660 0.000 0.000 0.342 75 W C 0.646 177.383 176.519 0.362 0.000 1.176 75 W CA -0.296 57.223 57.345 0.289 0.000 1.118 75 W CB 0.938 30.593 29.460 0.325 0.000 1.457 75 W HN 0.511 nan 8.180 nan 0.000 0.573 76 S N 1.071 117.201 115.700 0.717 0.000 2.707 76 S HA 0.648 5.118 4.470 -0.000 0.000 0.276 76 S C 0.225 175.161 174.600 0.559 0.000 1.179 76 S CA -0.796 57.749 58.200 0.574 0.000 0.992 76 S CB 1.011 64.623 63.200 0.687 0.000 1.030 76 S HN 0.343 nan 8.310 nan 0.000 0.554 77 R N 0.153 120.839 120.500 0.311 0.000 2.574 77 R HA 0.445 4.785 4.340 -0.000 0.000 0.266 77 R C 0.957 177.224 176.300 -0.055 0.000 1.157 77 R CA -0.199 55.975 56.100 0.123 0.000 1.187 77 R CB -0.568 29.715 30.300 -0.028 0.000 1.179 77 R HN 0.941 nan 8.270 nan 0.000 0.600 78 G N 0.982 109.611 108.800 -0.284 0.000 2.225 78 G HA2 0.058 4.018 3.960 -0.000 0.000 0.245 78 G HA3 0.058 4.018 3.960 -0.000 0.000 0.245 78 G C 0.291 175.064 174.900 -0.212 0.000 1.249 78 G CA -0.274 44.545 45.100 -0.468 0.000 0.919 78 G HN 0.405 nan 8.290 nan 0.000 0.486 79 I N 3.058 123.492 120.570 -0.226 0.000 2.517 79 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 79 I C 0.552 176.594 176.117 -0.125 0.000 1.106 79 I CA -0.323 60.902 61.300 -0.125 0.000 1.402 79 I CB 0.310 38.180 38.000 -0.216 0.000 1.399 79 I HN 0.590 nan 8.210 nan 0.000 0.535 80 N N 8.318 126.975 118.700 -0.072 0.000 2.430 80 N HA 0.431 5.171 4.740 -0.000 0.000 0.292 80 N C -1.042 174.417 175.510 -0.084 0.000 1.051 80 N CA -0.640 52.363 53.050 -0.078 0.000 0.917 80 N CB 1.912 40.368 38.487 -0.051 0.000 1.164 80 N HN 0.416 nan 8.380 nan 0.000 0.484 81 L N 0.824 121.984 121.223 -0.105 0.000 2.375 81 L HA 0.538 4.878 4.340 -0.000 0.000 0.268 81 L C 1.078 177.893 176.870 -0.091 0.000 1.058 81 L CA -1.280 53.496 54.840 -0.107 0.000 0.803 81 L CB 1.066 43.047 42.059 -0.130 0.000 1.212 81 L HN 0.629 nan 8.230 nan 0.000 0.451 82 A N 0.513 123.280 122.820 -0.087 0.000 2.547 82 A HA 0.208 4.528 4.320 -0.000 0.000 0.233 82 A C 1.057 178.594 177.584 -0.078 0.000 1.067 82 A CA 0.442 52.430 52.037 -0.082 0.000 0.763 82 A CB 0.042 18.994 19.000 -0.080 0.000 1.007 82 A HN 0.907 nan 8.150 nan 0.000 0.506 83 T N -1.731 112.781 114.554 -0.070 0.000 3.060 83 T HA 0.393 4.743 4.350 -0.000 0.000 0.249 83 T C 0.535 175.199 174.700 -0.059 0.000 1.079 83 T CA 0.631 62.691 62.100 -0.066 0.000 1.013 83 T CB -0.573 68.260 68.868 -0.060 0.000 0.975 83 T HN 1.788 nan 8.240 nan 0.000 0.518 84 S N -0.052 115.613 115.700 -0.058 0.000 2.655 84 S HA 0.339 4.809 4.470 -0.000 0.000 0.266 84 S C -0.091 174.478 174.600 -0.052 0.000 1.149 84 S CA -0.211 57.959 58.200 -0.051 0.000 0.818 84 S CB 0.983 64.157 63.200 -0.044 0.000 1.130 84 S HN -0.005 nan 8.310 nan 0.000 0.476 85 D N 0.523 120.896 120.400 -0.045 0.000 2.309 85 D HA -0.023 4.617 4.640 -0.000 0.000 0.212 85 D C 1.409 177.682 176.300 -0.046 0.000 0.968 85 D CA 1.993 55.967 54.000 -0.044 0.000 0.882 85 D CB 0.032 40.810 40.800 -0.036 0.000 0.918 85 D HN 0.721 nan 8.370 nan 0.000 0.503 86 T N -3.706 110.820 114.554 -0.046 0.000 3.091 86 T HA 0.243 4.593 4.350 -0.000 0.000 0.277 86 T C 0.129 174.797 174.700 -0.054 0.000 0.996 86 T CA -0.558 61.514 62.100 -0.047 0.000 0.897 86 T CB 0.402 69.248 68.868 -0.037 0.000 1.109 86 T HN -0.148 nan 8.240 nan 0.000 0.534 87 E N 2.300 122.464 120.200 -0.059 0.000 2.593 87 E HA 0.370 4.720 4.350 -0.000 0.000 0.232 87 E C -1.560 174.993 176.600 -0.078 0.000 1.026 87 E CA -0.213 56.148 56.400 -0.064 0.000 0.772 87 E CB 1.290 30.958 29.700 -0.053 0.000 1.310 87 E HN 0.359 nan 8.360 nan 0.000 0.413 88 D N 0.774 121.114 120.400 -0.101 0.000 2.421 88 D HA 0.226 4.866 4.640 -0.000 0.000 0.254 88 D C -1.121 175.085 176.300 -0.157 0.000 1.238 88 D CA -0.485 53.441 54.000 -0.123 0.000 0.919 88 D CB 0.738 41.456 40.800 -0.138 0.000 1.152 88 D HN -0.125 nan 8.370 nan 0.000 0.552 89 S N 5.303 120.931 115.700 -0.119 0.000 2.406 89 S HA 0.397 4.867 4.470 -0.000 0.000 0.224 89 S C -2.461 172.098 174.600 -0.069 0.000 1.426 89 S CA -1.059 57.075 58.200 -0.110 0.000 1.179 89 S CB 1.216 64.377 63.200 -0.065 0.000 1.042 89 S HN 0.416 nan 8.310 nan 0.000 0.479 90 P HA 0.192 nan 4.420 nan 0.000 0.271 90 P C 0.435 177.773 177.300 0.063 0.000 1.216 90 P CA -0.021 63.088 63.100 0.014 0.000 0.771 90 P CB 0.467 32.205 31.700 0.063 0.000 0.864 91 G N 2.604 111.441 108.800 0.061 0.000 2.483 91 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.248 91 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.248 91 G C 1.011 175.976 174.900 0.108 0.000 1.248 91 G CA -0.421 44.721 45.100 0.070 0.000 0.838 91 G HN 0.389 nan 8.290 nan 0.000 0.566 92 N N 1.292 120.054 118.700 0.103 0.000 2.149 92 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 92 N C 1.878 177.461 175.510 0.121 0.000 1.019 92 N CA 1.515 54.633 53.050 0.114 0.000 0.857 92 N CB -0.115 38.425 38.487 0.088 0.000 0.997 92 N HN 0.717 nan 8.380 nan 0.000 0.426 93 N N -0.114 118.654 118.700 0.114 0.000 2.501 93 N HA -0.037 4.703 4.740 -0.000 0.000 0.195 93 N C 0.722 176.338 175.510 0.176 0.000 1.213 93 N CA 0.708 53.839 53.050 0.135 0.000 0.864 93 N CB -0.600 37.952 38.487 0.109 0.000 0.999 93 N HN 0.256 nan 8.380 nan 0.000 0.454 94 T N -3.328 111.338 114.554 0.187 0.000 3.044 94 T HA 0.300 4.650 4.350 -0.000 0.000 0.260 94 T C 0.262 175.174 174.700 0.353 0.000 1.019 94 T CA -0.423 61.837 62.100 0.266 0.000 0.921 94 T CB -0.134 68.847 68.868 0.187 0.000 1.053 94 T HN 0.066 nan 8.240 nan 0.000 0.533 95 L N 2.446 123.803 121.223 0.224 0.000 2.295 95 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 95 L C -2.715 174.159 176.870 0.006 0.000 1.018 95 L CA -2.506 52.417 54.840 0.137 0.000 0.841 95 L CB 1.451 43.593 42.059 0.139 0.000 1.218 95 L HN -0.110 nan 8.230 nan 0.000 0.424 96 P HA 0.073 nan 4.420 nan 0.000 0.267 96 P C -0.406 176.816 177.300 -0.130 0.000 1.200 96 P CA 0.088 63.046 63.100 -0.236 0.000 0.772 96 P CB 0.796 32.168 31.700 -0.547 0.000 0.855 97 T N -1.247 113.288 114.554 -0.033 0.000 2.907 97 T HA 0.484 4.834 4.350 -0.000 0.000 0.290 97 T C -0.907 173.847 174.700 0.090 0.000 1.066 97 T CA -0.940 61.208 62.100 0.079 0.000 1.012 97 T CB 0.564 69.535 68.868 0.171 0.000 1.184 97 T HN 0.171 nan 8.240 nan 0.000 0.522 98 W N 1.276 122.647 121.300 0.119 0.000 2.181 98 W HA 0.482 5.142 4.660 -0.000 0.000 0.335 98 W C 0.604 177.180 176.519 0.094 0.000 1.310 98 W CA 0.044 57.448 57.345 0.099 0.000 1.226 98 W CB 0.550 30.048 29.460 0.064 0.000 1.155 98 W HN 0.566 nan 8.180 nan 0.000 0.565 99 S N 3.391 119.317 115.700 0.376 0.000 2.541 99 S HA 0.721 5.191 4.470 -0.000 0.000 0.283 99 S C -0.348 174.404 174.600 0.254 0.000 1.196 99 S CA -0.771 57.586 58.200 0.261 0.000 1.062 99 S CB 0.914 64.247 63.200 0.223 0.000 1.009 99 S HN 0.374 nan 8.310 nan 0.000 0.502 100 M N 1.210 120.894 119.600 0.139 0.000 2.520 100 M HA 0.910 5.390 4.480 -0.000 0.000 0.280 100 M C -1.518 174.770 176.300 -0.020 0.000 1.232 100 M CA -0.848 54.488 55.300 0.059 0.000 0.892 100 M CB 1.303 33.924 32.600 0.034 0.000 1.728 100 M HN 0.516 nan 8.290 nan 0.000 0.475 101 A N 1.533 124.290 122.820 -0.105 0.000 2.486 101 A HA 0.826 5.146 4.320 -0.000 0.000 0.300 101 A C -1.655 175.767 177.584 -0.270 0.000 1.048 101 A CA -0.821 51.109 52.037 -0.178 0.000 0.696 101 A CB 1.667 20.529 19.000 -0.230 0.000 1.278 101 A HN 0.980 nan 8.150 nan 0.000 0.405 102 K N 3.160 123.353 120.400 -0.345 0.000 2.339 102 K HA 0.641 4.961 4.320 -0.000 0.000 0.264 102 K C -1.421 174.928 176.600 -0.419 0.000 0.986 102 K CA -0.390 55.529 56.287 -0.613 0.000 0.866 102 K CB 0.531 32.585 32.500 -0.744 0.000 1.103 102 K HN 0.693 nan 8.250 nan 0.000 0.441 103 L N 3.220 124.207 121.223 -0.393 0.000 2.307 103 L HA 0.317 4.657 4.340 -0.000 0.000 0.282 103 L C 0.024 176.738 176.870 -0.260 0.000 1.051 103 L CA -1.141 53.525 54.840 -0.290 0.000 0.804 103 L CB 1.521 43.416 42.059 -0.272 0.000 1.197 103 L HN 0.535 nan 8.230 nan 0.000 0.431 104 Q N 2.798 122.476 119.800 -0.204 0.000 2.279 104 Q HA 0.527 4.867 4.340 -0.000 0.000 0.256 104 Q C -0.794 175.105 176.000 -0.169 0.000 0.937 104 Q CA 0.067 55.776 55.803 -0.157 0.000 0.933 104 Q CB 1.316 29.986 28.738 -0.114 0.000 1.189 104 Q HN 0.410 nan 8.270 nan 0.000 0.417 105 L N 4.232 125.356 121.223 -0.164 0.000 2.332 105 L HA 0.611 4.951 4.340 -0.000 0.000 0.269 105 L C -1.920 174.919 176.870 -0.052 0.000 1.016 105 L CA -2.394 52.283 54.840 -0.272 0.000 0.809 105 L CB 0.807 42.509 42.059 -0.594 0.000 1.280 105 L HN 0.482 nan 8.230 nan 0.000 0.447 106 P HA -0.002 nan 4.420 nan 0.000 0.265 106 P C -0.321 177.175 177.300 0.327 0.000 1.187 106 P CA 0.226 63.449 63.100 0.204 0.000 0.766 106 P CB 0.377 32.260 31.700 0.304 0.000 0.820 107 M N 2.963 122.662 119.600 0.164 0.000 2.232 107 M HA 0.056 4.536 4.480 -0.000 0.000 0.321 107 M C 0.927 177.267 176.300 0.067 0.000 1.101 107 M CA 0.786 56.151 55.300 0.109 0.000 1.181 107 M CB 0.261 32.892 32.600 0.053 0.000 1.432 107 M HN 0.384 nan 8.290 nan 0.000 0.457 108 L N 0.737 121.958 121.223 -0.004 0.000 2.713 108 L HA 0.184 4.524 4.340 -0.000 0.000 0.223 108 L C 0.098 176.911 176.870 -0.095 0.000 1.040 108 L CA 0.103 54.878 54.840 -0.109 0.000 0.894 108 L CB 0.239 42.150 42.059 -0.248 0.000 1.361 108 L HN 0.597 nan 8.230 nan 0.000 0.490 109 N N 0.952 119.618 118.700 -0.057 0.000 2.444 109 N HA 0.131 4.871 4.740 -0.000 0.000 0.262 109 N C 0.217 175.721 175.510 -0.010 0.000 0.974 109 N CA -0.251 52.779 53.050 -0.035 0.000 0.933 109 N CB 2.264 40.734 38.487 -0.028 0.000 1.137 109 N HN 0.008 nan 8.380 nan 0.000 0.498 110 E N 0.897 121.095 120.200 -0.003 0.000 1.997 110 E HA -0.134 4.216 4.350 -0.000 0.000 0.201 110 E C -0.094 176.511 176.600 0.008 0.000 1.011 110 E CA 1.407 57.810 56.400 0.005 0.000 0.847 110 E CB -0.221 29.486 29.700 0.011 0.000 0.787 110 E HN 0.539 nan 8.360 nan 0.000 0.472 111 D N 0.042 120.450 120.400 0.014 0.000 2.339 111 D HA 0.076 4.716 4.640 -0.000 0.000 0.256 111 D C 0.792 177.101 176.300 0.015 0.000 1.214 111 D CA 0.121 54.131 54.000 0.015 0.000 0.877 111 D CB 0.575 41.387 40.800 0.021 0.000 1.111 111 D HN -0.010 nan 8.370 nan 0.000 0.478 112 L N 2.327 123.557 121.223 0.011 0.000 2.416 112 L HA -0.002 4.338 4.340 -0.000 0.000 0.216 112 L C 1.941 178.818 176.870 0.013 0.000 1.098 112 L CA 0.672 55.519 54.840 0.011 0.000 0.840 112 L CB 0.060 42.124 42.059 0.008 0.000 0.981 112 L HN 0.462 nan 8.230 nan 0.000 0.462 113 T N -3.830 110.730 114.554 0.011 0.000 3.272 113 T HA 0.040 4.390 4.350 -0.000 0.000 0.250 113 T C 0.478 175.186 174.700 0.012 0.000 1.082 113 T CA -0.377 61.729 62.100 0.010 0.000 0.968 113 T CB -0.919 67.953 68.868 0.007 0.000 1.015 113 T HN 0.160 nan 8.240 nan 0.000 0.563 114 C N 2.164 121.475 119.300 0.019 0.000 2.514 114 C HA 0.275 4.735 4.460 -0.000 0.000 0.392 114 C C 1.996 177.001 174.990 0.025 0.000 1.294 114 C CA -0.425 58.607 59.018 0.023 0.000 1.957 114 C CB -0.265 27.498 27.740 0.037 0.000 2.541 114 C HN 0.775 nan 8.230 nan 0.000 0.569 115 D N 2.227 122.635 120.400 0.013 0.000 2.170 115 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 115 D C 0.422 176.737 176.300 0.025 0.000 1.004 115 D CA 1.675 55.680 54.000 0.009 0.000 0.860 115 D CB 0.324 41.118 40.800 -0.009 0.000 0.931 115 D HN 0.689 nan 8.370 nan 0.000 0.448 116 T N 0.182 114.760 114.554 0.040 0.000 2.815 116 T HA 0.524 4.874 4.350 -0.000 0.000 0.289 116 T C -0.378 174.444 174.700 0.203 0.000 1.000 116 T CA -0.689 61.471 62.100 0.100 0.000 0.958 116 T CB 1.474 70.356 68.868 0.023 0.000 0.944 116 T HN -0.007 nan 8.240 nan 0.000 0.442 117 L N 2.095 123.430 121.223 0.187 0.000 2.299 117 L HA 0.629 4.969 4.340 -0.000 0.000 0.268 117 L C 0.246 177.157 176.870 0.069 0.000 1.012 117 L CA -1.214 53.702 54.840 0.127 0.000 0.816 117 L CB 1.106 43.189 42.059 0.040 0.000 1.355 117 L HN 0.418 nan 8.230 nan 0.000 0.457 118 Q N 0.613 120.329 119.800 -0.140 0.000 2.345 118 Q HA 0.702 5.042 4.340 -0.000 0.000 0.268 118 Q C -1.288 174.535 176.000 -0.295 0.000 1.054 118 Q CA -0.517 55.065 55.803 -0.368 0.000 0.835 118 Q CB 2.932 31.289 28.738 -0.635 0.000 1.339 118 Q HN 0.464 nan 8.270 nan 0.000 0.447 119 M N 0.795 120.214 119.600 -0.302 0.000 2.501 119 M HA 0.393 4.873 4.480 -0.000 0.000 0.293 119 M C -1.751 174.416 176.300 -0.222 0.000 1.192 119 M CA -0.530 54.652 55.300 -0.196 0.000 0.886 119 M CB 2.219 34.782 32.600 -0.061 0.000 1.710 119 M HN 0.599 nan 8.290 nan 0.000 0.457 120 W N 2.084 123.344 121.300 -0.066 0.000 2.266 120 W HA 0.286 4.946 4.660 0.000 0.000 0.317 120 W C 0.174 176.672 176.519 -0.036 0.000 1.310 120 W CA 0.031 57.341 57.345 -0.058 0.000 1.207 120 W CB 0.493 29.924 29.460 -0.049 0.000 1.199 120 W HN 0.437 nan 8.180 nan 0.000 0.544 121 E N 2.638 123.008 120.200 0.283 0.000 2.199 121 E HA 0.548 4.898 4.350 -0.000 0.000 0.265 121 E C -0.956 175.738 176.600 0.156 0.000 0.882 121 E CA -0.825 55.671 56.400 0.161 0.000 0.759 121 E CB 1.237 30.994 29.700 0.095 0.000 1.148 121 E HN 0.480 nan 8.360 nan 0.000 0.412 122 A N 4.134 127.022 122.820 0.114 0.000 2.354 122 A HA 0.274 4.594 4.320 -0.000 0.000 0.281 122 A C 0.617 178.256 177.584 0.091 0.000 1.174 122 A CA -0.409 51.682 52.037 0.090 0.000 0.828 122 A CB 0.835 19.884 19.000 0.083 0.000 1.099 122 A HN 0.553 nan 8.150 nan 0.000 0.516 123 V N 2.298 122.263 119.914 0.084 0.000 2.575 123 V HA 0.099 4.219 4.120 -0.000 0.000 0.242 123 V C 1.095 177.236 176.094 0.079 0.000 1.045 123 V CA 1.775 64.121 62.300 0.078 0.000 1.065 123 V CB -0.376 31.489 31.823 0.070 0.000 0.717 123 V HN 1.096 nan 8.190 nan 0.000 0.467 124 S N -1.675 114.071 115.700 0.076 0.000 2.611 124 S HA 0.686 5.156 4.470 -0.000 0.000 0.268 124 S C -1.424 173.222 174.600 0.076 0.000 1.156 124 S CA -0.467 57.778 58.200 0.076 0.000 0.817 124 S CB 2.222 65.454 63.200 0.052 0.000 1.122 124 S HN 0.203 nan 8.310 nan 0.000 0.466 125 V N 0.556 120.513 119.914 0.072 0.000 2.888 125 V HA 0.658 4.778 4.120 -0.000 0.000 0.309 125 V C -1.687 174.394 176.094 -0.022 0.000 1.114 125 V CA -0.617 61.715 62.300 0.054 0.000 0.940 125 V CB 2.024 33.937 31.823 0.150 0.000 1.021 125 V HN 0.980 nan 8.190 nan 0.000 0.426 126 K N 3.409 123.785 120.400 -0.040 0.000 2.265 126 K HA 0.597 4.917 4.320 -0.000 0.000 0.267 126 K C -0.762 175.752 176.600 -0.144 0.000 0.994 126 K CA -0.278 55.977 56.287 -0.054 0.000 0.860 126 K CB 1.758 34.284 32.500 0.044 0.000 1.099 126 K HN 0.776 nan 8.250 nan 0.000 0.448 127 T N 1.911 116.283 114.554 -0.305 0.000 2.907 127 T HA 0.378 4.728 4.350 -0.000 0.000 0.292 127 T C -1.689 172.802 174.700 -0.348 0.000 1.043 127 T CA -0.586 61.198 62.100 -0.527 0.000 1.003 127 T CB 1.453 69.626 68.868 -1.159 0.000 1.084 127 T HN 0.693 nan 8.240 nan 0.000 0.483 128 E N 2.257 122.303 120.200 -0.258 0.000 2.354 128 E HA 0.515 4.865 4.350 -0.000 0.000 0.283 128 E C -1.782 174.737 176.600 -0.135 0.000 0.938 128 E CA -0.715 55.600 56.400 -0.142 0.000 0.777 128 E CB 1.931 31.613 29.700 -0.031 0.000 1.222 128 E HN 0.452 nan 8.360 nan 0.000 0.423 129 V N 3.976 123.807 119.914 -0.138 0.000 2.383 129 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 129 V C -0.121 175.868 176.094 -0.175 0.000 1.036 129 V CA -0.530 61.696 62.300 -0.122 0.000 0.889 129 V CB 1.269 33.030 31.823 -0.104 0.000 0.985 129 V HN 0.465 nan 8.190 nan 0.000 0.459 130 V N 4.170 123.980 119.914 -0.174 0.000 2.472 130 V HA 0.806 4.926 4.120 -0.000 0.000 0.290 130 V C 1.047 176.979 176.094 -0.269 0.000 1.037 130 V CA 0.679 62.822 62.300 -0.262 0.000 0.908 130 V CB 1.045 32.746 31.823 -0.205 0.000 0.985 130 V HN 1.129 nan 8.190 nan 0.000 0.454 131 G N 3.244 111.832 108.800 -0.354 0.000 2.168 131 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.197 131 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.197 131 G C 1.064 175.816 174.900 -0.248 0.000 0.997 131 G CA 0.709 45.647 45.100 -0.270 0.000 0.658 131 G HN 1.072 nan 8.290 nan 0.000 0.513 132 S N 0.044 115.555 115.700 -0.314 0.000 2.400 132 S HA 0.066 4.536 4.470 -0.000 0.000 0.232 132 S C 2.503 177.039 174.600 -0.108 0.000 1.025 132 S CA 1.802 59.896 58.200 -0.176 0.000 0.993 132 S CB -0.738 62.391 63.200 -0.118 0.000 0.808 132 S HN 1.603 nan 8.310 nan 0.000 0.478 133 G N 1.881 110.595 108.800 -0.143 0.000 2.462 133 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 133 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 133 G C 1.664 176.544 174.900 -0.033 0.000 1.121 133 G CA 1.158 46.229 45.100 -0.049 0.000 0.758 133 G HN 0.836 nan 8.290 nan 0.000 0.559 134 S N 0.274 115.939 115.700 -0.059 0.000 2.474 134 S HA 0.097 4.567 4.470 -0.000 0.000 0.235 134 S C 2.084 176.687 174.600 0.004 0.000 0.997 134 S CA 0.398 58.584 58.200 -0.022 0.000 0.949 134 S CB -0.235 62.942 63.200 -0.038 0.000 0.766 134 S HN 0.298 nan 8.310 nan 0.000 0.517 135 L N 0.372 121.592 121.223 -0.005 0.000 2.551 135 L HA 0.174 4.514 4.340 -0.000 0.000 0.228 135 L C 1.709 178.595 176.870 0.027 0.000 1.153 135 L CA 0.558 55.411 54.840 0.021 0.000 0.851 135 L CB -0.489 41.576 42.059 0.011 0.000 0.959 135 L HN 0.377 nan 8.230 nan 0.000 0.451 136 L N -0.573 120.664 121.223 0.023 0.000 2.599 136 L HA -0.009 4.331 4.340 -0.000 0.000 0.230 136 L C 0.727 177.612 176.870 0.025 0.000 1.141 136 L CA -0.040 54.819 54.840 0.031 0.000 0.877 136 L CB -0.297 41.786 42.059 0.041 0.000 1.009 136 L HN 0.137 nan 8.230 nan 0.000 0.447 137 D N 1.125 121.519 120.400 -0.010 0.000 2.344 137 D HA 0.071 4.711 4.640 -0.000 0.000 0.253 137 D C 0.580 176.768 176.300 -0.186 0.000 1.255 137 D CA 0.007 53.924 54.000 -0.138 0.000 0.894 137 D CB 1.240 41.922 40.800 -0.195 0.000 1.067 137 D HN 0.023 nan 8.370 nan 0.000 0.492 138 V N 2.042 121.877 119.914 -0.132 0.000 2.988 138 V HA 0.312 4.432 4.120 -0.000 0.000 0.356 138 V C 0.402 176.473 176.094 -0.038 0.000 1.380 138 V CA -0.091 62.169 62.300 -0.068 0.000 1.184 138 V CB -0.818 31.008 31.823 0.005 0.000 1.204 138 V HN 0.580 nan 8.190 nan 0.000 0.530 139 H N -1.263 117.829 119.070 0.036 0.000 2.652 139 H HA 0.678 5.234 4.556 -0.000 0.000 0.274 139 H C 1.131 176.490 175.328 0.052 0.000 1.021 139 H CA 0.215 56.285 56.048 0.037 0.000 1.187 139 H CB 0.027 29.806 29.762 0.029 0.000 1.505 139 H HN 0.418 nan 8.280 nan 0.000 0.530 140 G N 0.152 108.887 108.800 -0.108 0.000 2.468 140 G HA2 0.051 4.011 3.960 -0.000 0.000 0.264 140 G HA3 0.051 4.011 3.960 -0.000 0.000 0.264 140 G C -0.482 174.509 174.900 0.150 0.000 1.460 140 G CA -0.495 44.619 45.100 0.023 0.000 1.060 140 G HN 0.336 nan 8.290 nan 0.000 0.543 141 F N 1.007 120.913 119.950 -0.074 0.000 2.772 141 F HA 0.377 4.904 4.527 -0.000 0.000 0.302 141 F C 0.727 176.483 175.800 -0.074 0.000 1.136 141 F CA -1.242 56.720 58.000 -0.064 0.000 1.322 141 F CB -0.406 38.554 39.000 -0.066 0.000 0.967 141 F HN 0.085 nan 8.300 nan 0.000 0.513 142 N N 1.076 119.725 118.700 -0.084 0.000 2.327 142 N HA 0.029 4.769 4.740 -0.000 0.000 0.257 142 N C -0.095 175.294 175.510 -0.201 0.000 1.281 142 N CA -0.366 52.604 53.050 -0.133 0.000 0.942 142 N CB 0.310 38.746 38.487 -0.085 0.000 1.199 142 N HN 0.122 nan 8.380 nan 0.000 0.532 143 K N 1.692 121.992 120.400 -0.168 0.000 2.504 143 K HA 0.003 4.322 4.320 -0.000 0.000 0.278 143 K C -2.165 174.358 176.600 -0.128 0.000 1.025 143 K CA -0.685 55.506 56.287 -0.160 0.000 1.093 143 K CB 0.153 32.583 32.500 -0.118 0.000 0.873 143 K HN 0.319 nan 8.250 nan 0.000 0.483 144 P HA 0.038 nan 4.420 nan 0.000 0.279 144 P C 0.247 177.512 177.300 -0.058 0.000 1.252 144 P CA -0.397 62.649 63.100 -0.089 0.000 0.811 144 P CB 1.203 32.846 31.700 -0.095 0.000 1.035 145 T N -3.226 111.307 114.554 -0.035 0.000 2.951 145 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 145 T C 0.592 175.279 174.700 -0.021 0.000 1.073 145 T CA 0.946 63.033 62.100 -0.022 0.000 1.134 145 T CB -0.685 68.178 68.868 -0.009 0.000 0.884 145 T HN 0.353 nan 8.240 nan 0.000 0.479 146 D N 2.345 122.731 120.400 -0.024 0.000 2.485 146 D HA 0.224 4.864 4.640 -0.000 0.000 0.221 146 D C 1.318 177.598 176.300 -0.033 0.000 1.112 146 D CA -0.156 53.831 54.000 -0.022 0.000 0.911 146 D CB 1.153 41.944 40.800 -0.015 0.000 1.019 146 D HN 0.319 nan 8.370 nan 0.000 0.516 147 T N -0.409 114.124 114.554 -0.035 0.000 3.067 147 T HA -0.049 4.301 4.350 -0.000 0.000 0.261 147 T C 1.902 176.579 174.700 -0.037 0.000 1.110 147 T CA 0.404 62.477 62.100 -0.045 0.000 1.113 147 T CB -0.080 68.761 68.868 -0.044 0.000 0.917 147 T HN 0.146 nan 8.240 nan 0.000 0.499 148 V N 2.889 122.788 119.914 -0.026 0.000 2.343 148 V HA -0.094 4.026 4.120 -0.000 0.000 0.247 148 V C 2.026 178.107 176.094 -0.022 0.000 1.051 148 V CA 1.675 63.962 62.300 -0.022 0.000 1.036 148 V CB -0.477 31.337 31.823 -0.015 0.000 0.654 148 V HN 0.621 nan 8.190 nan 0.000 0.451 149 N N -1.574 117.113 118.700 -0.022 0.000 2.184 149 N HA 0.051 4.791 4.740 -0.000 0.000 0.206 149 N C 0.157 175.653 175.510 -0.024 0.000 1.151 149 N CA 0.612 53.651 53.050 -0.018 0.000 0.878 149 N CB 0.931 39.411 38.487 -0.011 0.000 1.014 149 N HN 0.439 nan 8.380 nan 0.000 0.512 150 T N 1.325 115.856 114.554 -0.037 0.000 3.782 150 T HA -0.128 4.222 4.350 -0.000 0.000 0.383 150 T C -0.036 174.642 174.700 -0.036 0.000 0.762 150 T CA 1.036 63.104 62.100 -0.054 0.000 2.005 150 T CB -0.807 68.026 68.868 -0.059 0.000 1.765 150 T HN 0.250 nan 8.240 nan 0.000 0.774 151 K N -0.746 119.637 120.400 -0.028 0.000 2.092 151 K HA 0.851 5.171 4.320 -0.000 0.000 0.252 151 K C 1.115 177.708 176.600 -0.012 0.000 0.988 151 K CA -0.113 56.167 56.287 -0.012 0.000 0.837 151 K CB 0.922 33.419 32.500 -0.005 0.000 1.493 151 K HN 0.617 nan 8.250 nan 0.000 0.449 152 G N 0.675 109.475 108.800 -0.001 0.000 2.554 152 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 152 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 152 G C -0.321 174.585 174.900 0.009 0.000 1.172 152 G CA 0.069 45.170 45.100 0.002 0.000 0.950 152 G HN 0.738 nan 8.290 nan 0.000 0.557 153 I N -2.190 118.383 120.570 0.005 0.000 3.108 153 I HA 0.805 4.974 4.170 -0.000 0.000 0.312 153 I C 0.333 176.447 176.117 -0.005 0.000 1.095 153 I CA -0.477 60.830 61.300 0.013 0.000 1.000 153 I CB 2.123 40.135 38.000 0.020 0.000 1.229 153 I HN 0.764 nan 8.210 nan 0.000 0.454 154 S N 1.531 117.228 115.700 -0.005 0.000 2.455 154 S HA 0.213 4.683 4.470 -0.000 0.000 0.278 154 S C 0.139 174.724 174.600 -0.025 0.000 1.216 154 S CA -0.277 57.906 58.200 -0.029 0.000 1.055 154 S CB -0.295 62.887 63.200 -0.029 0.000 0.939 154 S HN 0.654 nan 8.310 nan 0.000 0.494 155 T N 8.826 123.361 114.554 -0.031 0.000 2.866 155 T HA 0.153 4.503 4.350 -0.000 0.000 0.293 155 T C -1.959 172.749 174.700 0.012 0.000 1.005 155 T CA -0.459 61.635 62.100 -0.010 0.000 1.162 155 T CB 0.244 69.100 68.868 -0.019 0.000 0.968 155 T HN 0.601 nan 8.240 nan 0.000 0.530 156 P HA 0.197 nan 4.420 nan 0.000 0.275 156 P C -0.175 177.177 177.300 0.087 0.000 1.266 156 P CA -0.562 62.570 63.100 0.054 0.000 0.793 156 P CB 0.544 32.270 31.700 0.044 0.000 1.074 157 V N 1.105 121.093 119.914 0.123 0.000 2.673 157 V HA 0.033 4.153 4.120 -0.000 0.000 0.303 157 V C 0.841 176.997 176.094 0.103 0.000 1.046 157 V CA 1.060 63.452 62.300 0.153 0.000 1.126 157 V CB -0.708 31.207 31.823 0.154 0.000 0.934 157 V HN 0.585 nan 8.190 nan 0.000 0.487 158 E N 1.817 122.091 120.200 0.122 0.000 2.437 158 E HA 0.674 5.024 4.350 -0.000 0.000 0.280 158 E C -0.002 176.669 176.600 0.119 0.000 1.044 158 E CA -0.186 56.276 56.400 0.102 0.000 0.826 158 E CB 2.381 32.157 29.700 0.128 0.000 1.358 158 E HN 0.974 nan 8.360 nan 0.000 0.459 159 G N 0.414 109.262 108.800 0.079 0.000 2.337 159 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.197 159 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.197 159 G C -0.795 173.989 174.900 -0.194 0.000 1.238 159 G CA -0.500 44.626 45.100 0.042 0.000 1.119 159 G HN 0.410 nan 8.290 nan 0.000 0.514 160 S N 0.899 116.320 115.700 -0.466 0.000 2.549 160 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 160 S C 0.203 174.657 174.600 -0.245 0.000 1.320 160 S CA 0.299 58.336 58.200 -0.272 0.000 1.058 160 S CB 0.996 64.177 63.200 -0.031 0.000 0.882 160 S HN 0.601 nan 8.310 nan 0.000 0.498 161 Q N 1.334 121.016 119.800 -0.198 0.000 2.413 161 Q HA 0.626 4.966 4.340 -0.000 0.000 0.276 161 Q C -1.525 174.423 176.000 -0.086 0.000 1.099 161 Q CA -0.700 55.009 55.803 -0.157 0.000 0.814 161 Q CB 2.515 31.212 28.738 -0.068 0.000 1.379 161 Q HN 0.762 nan 8.270 nan 0.000 0.436 162 Y N 1.141 121.177 120.300 -0.440 0.000 2.358 162 Y HA 0.313 4.863 4.550 -0.000 0.000 0.324 162 Y C -1.672 173.909 175.900 -0.533 0.000 1.123 162 Y CA -0.667 57.264 58.100 -0.280 0.000 1.067 162 Y CB 1.364 39.722 38.460 -0.171 0.000 1.230 162 Y HN 0.676 nan 8.280 nan 0.000 0.429 163 H N 5.750 124.670 119.070 -0.251 0.000 2.823 163 H HA 0.645 5.201 4.556 -0.000 0.000 0.332 163 H C -1.337 173.845 175.328 -0.244 0.000 0.980 163 H CA -0.630 55.307 56.048 -0.185 0.000 1.286 163 H CB 1.959 31.701 29.762 -0.034 0.000 1.541 163 H HN 0.442 nan 8.280 nan 0.000 0.521 164 V N 4.709 124.553 119.914 -0.117 0.000 2.841 164 V HA 0.461 4.581 4.120 -0.000 0.000 0.310 164 V C -0.681 175.623 176.094 0.351 0.000 1.090 164 V CA -1.035 61.282 62.300 0.029 0.000 0.930 164 V CB 2.139 33.879 31.823 -0.139 0.000 1.014 164 V HN 0.648 nan 8.190 nan 0.000 0.425 165 F N 1.500 121.646 119.950 0.327 0.000 2.613 165 F HA 1.027 5.554 4.527 -0.000 0.000 0.310 165 F C -0.492 175.611 175.800 0.504 0.000 1.085 165 F CA -0.984 57.266 58.000 0.417 0.000 0.945 165 F CB 1.779 40.937 39.000 0.263 0.000 1.298 165 F HN 0.768 nan 8.300 nan 0.000 0.455 166 A N 1.765 124.902 122.820 0.528 0.000 2.572 166 A HA 0.835 5.155 4.320 -0.000 0.000 0.295 166 A C -2.139 175.689 177.584 0.407 0.000 1.072 166 A CA -0.883 51.347 52.037 0.321 0.000 0.691 166 A CB 1.896 20.997 19.000 0.168 0.000 1.291 166 A HN 1.060 nan 8.150 nan 0.000 0.404 167 V N 0.918 121.021 119.914 0.315 0.000 2.569 167 V HA 0.829 4.949 4.120 -0.000 0.000 0.301 167 V C 0.426 176.608 176.094 0.146 0.000 1.044 167 V CA 0.343 62.788 62.300 0.242 0.000 0.874 167 V CB 1.624 33.634 31.823 0.311 0.000 1.002 167 V HN 1.636 nan 8.190 nan 0.000 0.424 168 G N 2.215 111.080 108.800 0.109 0.000 2.682 168 G HA2 0.557 4.517 3.960 -0.000 0.000 0.290 168 G HA3 0.557 4.517 3.960 -0.000 0.000 0.290 168 G C 0.362 175.328 174.900 0.110 0.000 1.425 168 G CA 0.082 45.225 45.100 0.072 0.000 0.807 168 G HN 0.890 nan 8.290 nan 0.000 0.482 169 G N -1.050 107.794 108.800 0.074 0.000 3.141 169 G HA2 0.471 4.431 3.960 -0.000 0.000 0.218 169 G HA3 0.471 4.431 3.960 -0.000 0.000 0.218 169 G C 0.333 175.301 174.900 0.114 0.000 1.170 169 G CA 0.650 45.818 45.100 0.113 0.000 0.769 169 G HN 0.855 nan 8.290 nan 0.000 0.546 170 E N -0.697 119.460 120.200 -0.071 0.000 2.447 170 E HA 0.354 4.704 4.350 -0.000 0.000 0.279 170 E C -3.274 172.720 176.600 -1.009 0.000 1.053 170 E CA -2.321 53.800 56.400 -0.466 0.000 0.840 170 E CB 0.750 30.285 29.700 -0.274 0.000 1.409 170 E HN -0.166 nan 8.360 nan 0.000 0.461 171 P HA 0.004 nan 4.420 nan 0.000 0.267 171 P C -0.343 176.616 177.300 -0.567 0.000 1.200 171 P CA -0.421 62.069 63.100 -1.016 0.000 0.772 171 P CB 0.254 31.516 31.700 -0.730 0.000 0.855 172 L N 3.413 124.349 121.223 -0.478 0.000 2.513 172 L HA 0.079 4.419 4.340 -0.000 0.000 0.272 172 L C -0.048 176.543 176.870 -0.466 0.000 1.187 172 L CA 0.596 55.181 54.840 -0.425 0.000 0.895 172 L CB -0.598 41.153 42.059 -0.514 0.000 1.147 172 L HN 0.254 nan 8.230 nan 0.000 0.483 173 D N 6.213 126.406 120.400 -0.345 0.000 2.351 173 D HA 0.280 4.920 4.640 -0.000 0.000 0.251 173 D C -0.342 175.770 176.300 -0.314 0.000 1.137 173 D CA 0.260 54.080 54.000 -0.300 0.000 0.879 173 D CB 1.057 41.748 40.800 -0.183 0.000 1.181 173 D HN 0.454 nan 8.370 nan 0.000 0.448 174 L N 1.882 122.919 121.223 -0.309 0.000 2.334 174 L HA 0.339 4.679 4.340 -0.000 0.000 0.276 174 L C -0.005 176.913 176.870 0.080 0.000 1.014 174 L CA -0.922 53.811 54.840 -0.178 0.000 0.815 174 L CB 1.672 43.522 42.059 -0.347 0.000 1.268 174 L HN 0.166 nan 8.230 nan 0.000 0.428 175 Q N 1.536 121.459 119.800 0.205 0.000 2.331 175 Q HA 0.570 4.910 4.340 -0.000 0.000 0.267 175 Q C -0.405 175.787 176.000 0.320 0.000 1.006 175 Q CA -0.365 55.588 55.803 0.250 0.000 0.818 175 Q CB 2.094 30.928 28.738 0.160 0.000 1.276 175 Q HN 0.688 nan 8.270 nan 0.000 0.450 176 G N 3.147 112.078 108.800 0.217 0.000 2.444 176 G HA2 0.573 4.533 3.960 -0.000 0.000 0.268 176 G HA3 0.573 4.533 3.960 -0.000 0.000 0.268 176 G C -1.360 173.499 174.900 -0.068 0.000 1.203 176 G CA -0.456 44.464 45.100 -0.300 0.000 0.835 176 G HN 0.747 nan 8.290 nan 0.000 0.543 177 L N 2.116 123.325 121.223 -0.022 0.000 2.705 177 L HA 0.551 4.891 4.340 -0.000 0.000 0.260 177 L C -0.668 176.249 176.870 0.078 0.000 0.921 177 L CA -0.880 53.998 54.840 0.063 0.000 0.948 177 L CB 1.908 44.019 42.059 0.087 0.000 1.427 177 L HN 0.647 nan 8.230 nan 0.000 0.432 178 V N 0.222 120.137 119.914 0.002 0.000 3.046 178 V HA 0.574 4.694 4.120 -0.000 0.000 0.316 178 V C 0.757 176.858 176.094 0.012 0.000 1.104 178 V CA -0.013 62.299 62.300 0.020 0.000 1.006 178 V CB 1.401 33.250 31.823 0.042 0.000 1.058 178 V HN 0.741 nan 8.190 nan 0.000 0.440 179 T N 0.569 115.137 114.554 0.024 0.000 2.777 179 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 179 T C 0.317 175.016 174.700 -0.001 0.000 1.040 179 T CA 2.284 64.388 62.100 0.005 0.000 1.141 179 T CB -0.259 68.618 68.868 0.016 0.000 0.868 179 T HN 0.911 nan 8.240 nan 0.000 0.444 180 D N -0.710 119.692 120.400 0.003 0.000 2.575 180 D HA 0.513 5.153 4.640 -0.000 0.000 0.250 180 D C 0.301 176.596 176.300 -0.009 0.000 1.279 180 D CA -0.398 53.593 54.000 -0.016 0.000 0.925 180 D CB 1.405 42.181 40.800 -0.041 0.000 1.261 180 D HN 0.066 nan 8.370 nan 0.000 0.567 181 A N 3.864 126.681 122.820 -0.006 0.000 2.225 181 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 181 A C 1.713 179.289 177.584 -0.013 0.000 1.164 181 A CA 0.900 52.938 52.037 0.002 0.000 0.710 181 A CB -0.094 18.905 19.000 -0.002 0.000 0.780 181 A HN 0.558 nan 8.150 nan 0.000 0.473 182 R N -0.828 119.649 120.500 -0.038 0.000 2.290 182 R HA 0.065 4.405 4.340 -0.000 0.000 0.197 182 R C -0.035 176.204 176.300 -0.103 0.000 0.913 182 R CA 0.185 56.252 56.100 -0.054 0.000 1.040 182 R CB -0.042 30.228 30.300 -0.050 0.000 0.992 182 R HN 0.307 nan 8.270 nan 0.000 0.500 183 T N 2.262 116.719 114.554 -0.161 0.000 2.905 183 T HA -0.019 4.331 4.350 -0.000 0.000 0.299 183 T C 0.262 174.745 174.700 -0.362 0.000 1.024 183 T CA 0.681 62.574 62.100 -0.344 0.000 1.151 183 T CB 0.541 69.037 68.868 -0.620 0.000 0.987 183 T HN 0.059 nan 8.240 nan 0.000 0.535 184 K N 3.621 123.828 120.400 -0.322 0.000 2.265 184 K HA 0.183 4.503 4.320 -0.000 0.000 0.242 184 K C -0.694 175.797 176.600 -0.183 0.000 1.137 184 K CA -0.298 55.877 56.287 -0.186 0.000 1.082 184 K CB 0.106 32.540 32.500 -0.110 0.000 1.731 184 K HN 0.513 nan 8.250 nan 0.000 0.392 185 Y N 1.693 121.989 120.300 -0.007 0.000 2.497 185 Y HA -0.018 4.532 4.550 -0.000 0.000 0.334 185 Y C 1.066 176.968 175.900 0.005 0.000 1.199 185 Y CA -0.195 57.906 58.100 0.000 0.000 1.425 185 Y CB 0.406 38.864 38.460 -0.003 0.000 1.291 185 Y HN 0.123 nan 8.280 nan 0.000 0.562 186 K N 2.596 123.104 120.400 0.179 0.000 2.469 186 K HA -0.078 4.242 4.320 -0.000 0.000 0.274 186 K C 0.753 177.411 176.600 0.096 0.000 0.983 186 K CA 0.246 56.595 56.287 0.102 0.000 0.974 186 K CB 0.413 32.964 32.500 0.085 0.000 0.913 186 K HN 0.803 nan 8.250 nan 0.000 0.493 187 E N 1.289 121.526 120.200 0.062 0.000 2.216 187 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 187 E C -0.193 176.426 176.600 0.031 0.000 0.988 187 E CA 0.778 57.206 56.400 0.048 0.000 0.834 187 E CB 0.356 30.078 29.700 0.036 0.000 0.772 187 E HN 0.488 nan 8.360 nan 0.000 0.479 188 E N -0.790 119.427 120.200 0.030 0.000 2.207 188 E HA 0.374 4.724 4.350 -0.000 0.000 0.270 188 E C 0.250 176.862 176.600 0.019 0.000 0.927 188 E CA -0.091 56.320 56.400 0.018 0.000 0.799 188 E CB 1.825 31.536 29.700 0.017 0.000 1.172 188 E HN 0.167 nan 8.360 nan 0.000 0.404 189 G N 0.630 109.433 108.800 0.005 0.000 2.195 189 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 189 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 189 G C 0.067 174.965 174.900 -0.004 0.000 0.984 189 G CA 0.243 45.348 45.100 0.009 0.000 0.633 189 G HN 0.597 nan 8.290 nan 0.000 0.525 190 V N -2.622 117.277 119.914 -0.025 0.000 3.087 190 V HA 0.829 4.949 4.120 -0.000 0.000 0.306 190 V C -0.067 175.954 176.094 -0.122 0.000 1.187 190 V CA -1.225 61.040 62.300 -0.059 0.000 0.999 190 V CB 2.100 33.913 31.823 -0.017 0.000 1.049 190 V HN 0.612 nan 8.190 nan 0.000 0.431 191 V N 2.948 122.706 119.914 -0.260 0.000 2.350 191 V HA 0.682 4.802 4.120 -0.000 0.000 0.276 191 V C 0.690 176.812 176.094 0.047 0.000 1.028 191 V CA 0.550 62.661 62.300 -0.314 0.000 0.860 191 V CB 1.036 32.279 31.823 -0.967 0.000 0.990 191 V HN 1.260 nan 8.190 nan 0.000 0.453 192 T N 1.612 116.244 114.554 0.129 0.000 2.807 192 T HA 0.595 4.945 4.350 -0.000 0.000 0.277 192 T C 1.162 176.035 174.700 0.288 0.000 1.006 192 T CA -0.719 61.452 62.100 0.119 0.000 1.006 192 T CB 1.383 70.159 68.868 -0.154 0.000 1.274 192 T HN 0.170 nan 8.240 nan 0.000 0.569 193 I N 0.511 121.090 120.570 0.015 0.000 2.208 193 I HA -0.120 4.050 4.170 -0.000 0.000 0.245 193 I C 2.807 179.000 176.117 0.127 0.000 1.097 193 I CA 1.534 62.883 61.300 0.083 0.000 1.363 193 I CB -0.323 37.602 38.000 -0.126 0.000 1.051 193 I HN 0.753 nan 8.210 nan 0.000 0.413 194 K N 0.583 121.032 120.400 0.082 0.000 2.147 194 K HA -0.166 4.154 4.320 -0.000 0.000 0.205 194 K C 1.989 178.635 176.600 0.077 0.000 1.049 194 K CA 1.747 58.080 56.287 0.075 0.000 0.936 194 K CB -0.046 32.495 32.500 0.069 0.000 0.722 194 K HN 0.252 nan 8.250 nan 0.000 0.446 195 T N 1.671 116.277 114.554 0.086 0.000 2.759 195 T HA -0.129 4.221 4.350 -0.000 0.000 0.269 195 T C 1.684 176.424 174.700 0.066 0.000 1.042 195 T CA 1.205 63.340 62.100 0.058 0.000 1.140 195 T CB -0.024 68.862 68.868 0.030 0.000 0.864 195 T HN 0.145 nan 8.240 nan 0.000 0.455 196 I N 1.847 122.488 120.570 0.119 0.000 2.339 196 I HA -0.037 4.133 4.170 -0.000 0.000 0.245 196 I C 2.880 179.047 176.117 0.083 0.000 1.096 196 I CA 1.569 62.934 61.300 0.107 0.000 1.408 196 I CB -1.755 36.356 38.000 0.185 0.000 1.092 196 I HN 0.394 nan 8.210 nan 0.000 0.423 197 T N -2.433 112.176 114.554 0.092 0.000 3.067 197 T HA -0.000 4.350 4.350 -0.000 0.000 0.261 197 T C 1.056 175.783 174.700 0.046 0.000 1.110 197 T CA 0.211 62.350 62.100 0.064 0.000 1.113 197 T CB 0.176 69.082 68.868 0.064 0.000 0.917 197 T HN 0.092 nan 8.240 nan 0.000 0.499 198 K N 0.085 120.512 120.400 0.045 0.000 3.500 198 K HA -0.106 4.214 4.320 -0.000 0.000 0.313 198 K C -0.248 176.370 176.600 0.030 0.000 1.338 198 K CA 1.129 57.436 56.287 0.033 0.000 0.963 198 K CB -1.571 30.945 32.500 0.025 0.000 1.267 198 K HN 0.539 nan 8.250 nan 0.000 0.448 199 K N 0.643 121.063 120.400 0.035 0.000 2.433 199 K HA 0.335 4.655 4.320 -0.000 0.000 0.252 199 K C -0.382 176.237 176.600 0.032 0.000 1.015 199 K CA -0.963 55.342 56.287 0.029 0.000 0.860 199 K CB 1.452 33.967 32.500 0.025 0.000 1.359 199 K HN -0.177 nan 8.250 nan 0.000 0.452 200 D N 1.396 121.812 120.400 0.026 0.000 2.382 200 D HA 0.117 4.757 4.640 -0.000 0.000 0.240 200 D C 0.534 176.849 176.300 0.025 0.000 1.146 200 D CA 0.307 54.323 54.000 0.027 0.000 0.897 200 D CB 0.625 41.436 40.800 0.018 0.000 1.197 200 D HN 0.222 nan 8.370 nan 0.000 0.432 201 M N 0.741 120.358 119.600 0.027 0.000 2.240 201 M HA 0.070 4.550 4.480 -0.000 0.000 0.317 201 M C 0.243 176.550 176.300 0.011 0.000 1.087 201 M CA 0.028 55.339 55.300 0.018 0.000 1.176 201 M CB 0.673 33.286 32.600 0.022 0.000 1.439 201 M HN 0.169 nan 8.290 nan 0.000 0.452 202 V N -0.221 119.697 119.914 0.006 0.000 3.113 202 V HA 0.408 4.528 4.120 -0.000 0.000 0.316 202 V C 0.680 176.774 176.094 0.000 0.000 1.125 202 V CA -0.836 61.467 62.300 0.004 0.000 1.026 202 V CB 1.470 33.297 31.823 0.006 0.000 1.080 202 V HN 0.952 nan 8.190 nan 0.000 0.444 203 N N 0.923 119.622 118.700 -0.001 0.000 2.272 203 N HA -0.218 4.522 4.740 -0.000 0.000 0.185 203 N C 1.238 176.746 175.510 -0.004 0.000 1.014 203 N CA 1.911 54.959 53.050 -0.004 0.000 0.870 203 N CB -0.550 37.934 38.487 -0.004 0.000 0.975 203 N HN 0.840 nan 8.380 nan 0.000 0.433 204 K N 0.045 120.444 120.400 -0.001 0.000 2.360 204 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 204 K C 0.546 177.144 176.600 -0.003 0.000 1.046 204 K CA 1.005 57.292 56.287 -0.000 0.000 0.945 204 K CB 0.060 32.562 32.500 0.004 0.000 0.750 204 K HN 0.224 nan 8.250 nan 0.000 0.464 205 D N 0.536 120.932 120.400 -0.006 0.000 2.363 205 D HA -0.087 4.553 4.640 -0.000 0.000 0.226 205 D C 1.135 177.425 176.300 -0.017 0.000 1.020 205 D CA 0.826 54.816 54.000 -0.016 0.000 0.892 205 D CB 0.283 41.067 40.800 -0.026 0.000 0.900 205 D HN 0.315 nan 8.370 nan 0.000 0.531 206 Q N -0.001 119.791 119.800 -0.012 0.000 2.392 206 Q HA 0.061 4.401 4.340 -0.000 0.000 0.203 206 Q C 1.074 177.062 176.000 -0.019 0.000 0.917 206 Q CA 0.149 55.943 55.803 -0.015 0.000 0.939 206 Q CB 0.969 29.700 28.738 -0.013 0.000 1.063 206 Q HN 0.211 nan 8.270 nan 0.000 0.516 207 V N -3.466 116.440 119.914 -0.014 0.000 3.998 207 V HA 0.419 4.539 4.120 -0.000 0.000 0.297 207 V C -0.495 175.596 176.094 -0.006 0.000 1.378 207 V CA -1.219 61.073 62.300 -0.015 0.000 0.949 207 V CB 0.623 32.440 31.823 -0.010 0.000 1.258 207 V HN -0.011 nan 8.190 nan 0.000 0.471 208 L N 2.747 123.970 121.223 0.001 0.000 2.295 208 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 208 L C -0.370 176.510 176.870 0.016 0.000 1.079 208 L CA 0.138 54.986 54.840 0.013 0.000 0.830 208 L CB 0.061 42.129 42.059 0.015 0.000 1.200 208 L HN 0.822 nan 8.230 nan 0.000 0.438 209 N N 6.315 125.028 118.700 0.022 0.000 2.511 209 N HA 0.374 5.114 4.740 -0.000 0.000 0.249 209 N C -2.075 173.456 175.510 0.036 0.000 0.971 209 N CA -2.336 50.728 53.050 0.023 0.000 0.938 209 N CB 1.719 40.216 38.487 0.017 0.000 1.131 209 N HN 0.201 nan 8.380 nan 0.000 0.505 210 P HA -0.044 nan 4.420 nan 0.000 0.223 210 P C 1.209 178.536 177.300 0.045 0.000 1.144 210 P CA 0.929 64.051 63.100 0.038 0.000 0.783 210 P CB 0.385 32.101 31.700 0.026 0.000 0.771 211 I N -1.518 119.079 120.570 0.044 0.000 2.439 211 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 211 I C 0.577 176.743 176.117 0.081 0.000 1.139 211 I CA 0.923 62.253 61.300 0.050 0.000 1.438 211 I CB -0.335 37.689 38.000 0.040 0.000 1.085 211 I HN -0.169 nan 8.210 nan 0.000 0.427 212 S N 3.009 118.766 115.700 0.094 0.000 3.869 212 S HA 0.250 4.720 4.470 -0.000 0.000 0.241 212 S C -0.083 174.684 174.600 0.277 0.000 1.363 212 S CA -0.188 58.106 58.200 0.156 0.000 0.894 212 S CB -0.363 62.876 63.200 0.065 0.000 1.519 212 S HN 0.197 nan 8.310 nan 0.000 0.470 213 K N 1.365 121.918 120.400 0.254 0.000 2.328 213 K HA 0.878 5.198 4.320 -0.000 0.000 0.246 213 K C -0.387 176.244 176.600 0.052 0.000 0.955 213 K CA -0.756 55.647 56.287 0.193 0.000 0.817 213 K CB 2.220 34.759 32.500 0.065 0.000 1.208 213 K HN 0.438 nan 8.250 nan 0.000 0.432 214 A N 1.528 124.230 122.820 -0.198 0.000 2.529 214 A HA 0.657 4.977 4.320 -0.000 0.000 0.296 214 A C -1.671 175.633 177.584 -0.466 0.000 1.205 214 A CA -0.780 51.007 52.037 -0.417 0.000 0.671 214 A CB 1.390 19.850 19.000 -0.900 0.000 1.301 214 A HN 0.576 nan 8.150 nan 0.000 0.450 215 K N -0.241 119.845 120.400 -0.523 0.000 2.371 215 K HA 0.519 4.839 4.320 -0.000 0.000 0.251 215 K C -1.478 174.619 176.600 -0.839 0.000 0.934 215 K CA -0.755 55.197 56.287 -0.557 0.000 0.798 215 K CB 2.258 34.531 32.500 -0.378 0.000 1.204 215 K HN 0.454 nan 8.250 nan 0.000 0.427 216 L N 4.576 125.274 121.223 -0.875 0.000 2.404 216 L HA 0.139 4.479 4.340 -0.000 0.000 0.277 216 L C -0.196 176.348 176.870 -0.543 0.000 1.184 216 L CA 0.440 54.670 54.840 -1.016 0.000 1.013 216 L CB -0.374 41.130 42.059 -0.925 0.000 1.318 216 L HN 0.646 nan 8.230 nan 0.000 0.435 217 D N 1.522 121.680 120.400 -0.403 0.000 2.431 217 D HA 0.136 4.776 4.640 -0.000 0.000 0.213 217 D C -0.126 176.196 176.300 0.038 0.000 1.130 217 D CA -0.029 53.908 54.000 -0.105 0.000 0.834 217 D CB 0.196 40.946 40.800 -0.085 0.000 0.985 217 D HN 0.357 nan 8.370 nan 0.000 0.504 218 K N -0.020 120.449 120.400 0.114 0.000 2.464 218 K HA 0.337 4.657 4.320 -0.000 0.000 0.253 218 K C -1.686 175.019 176.600 0.175 0.000 0.933 218 K CA -0.829 55.556 56.287 0.163 0.000 0.801 218 K CB 2.479 35.104 32.500 0.209 0.000 1.271 218 K HN -0.139 nan 8.250 nan 0.000 0.430 219 D N 0.309 120.784 120.400 0.125 0.000 2.255 219 D HA 0.335 4.975 4.640 -0.000 0.000 0.249 219 D C 0.689 177.085 176.300 0.159 0.000 1.078 219 D CA 0.760 54.843 54.000 0.139 0.000 0.896 219 D CB 0.882 41.736 40.800 0.090 0.000 1.194 219 D HN 0.647 nan 8.370 nan 0.000 0.429 220 G N 3.539 112.455 108.800 0.194 0.000 2.249 220 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.273 220 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.273 220 G C 0.627 175.615 174.900 0.147 0.000 1.036 220 G CA 0.641 45.843 45.100 0.170 0.000 0.824 220 G HN 0.439 nan 8.290 nan 0.000 0.504 221 M N -2.152 117.557 119.600 0.182 0.000 2.188 221 M HA 0.266 4.746 4.480 -0.000 0.000 0.310 221 M C 0.078 176.355 176.300 -0.040 0.000 0.993 221 M CA 0.250 55.572 55.300 0.037 0.000 1.127 221 M CB 0.479 33.038 32.600 -0.069 0.000 1.927 221 M HN 0.206 nan 8.290 nan 0.000 0.655 222 Y N 2.489 122.871 120.300 0.136 0.000 2.434 222 Y HA 0.364 4.914 4.550 0.000 0.000 0.341 222 Y C -2.102 174.041 175.900 0.405 0.000 0.965 222 Y CA -2.230 56.019 58.100 0.247 0.000 1.205 222 Y CB 0.351 38.831 38.460 0.032 0.000 1.121 222 Y HN -0.007 nan 8.280 nan 0.000 0.507 223 P HA -0.070 nan 4.420 nan 0.000 0.267 223 P C 0.874 178.266 177.300 0.152 0.000 1.205 223 P CA 0.067 63.261 63.100 0.157 0.000 0.765 223 P CB 0.951 32.628 31.700 -0.038 0.000 0.828 224 V N 1.892 121.773 119.914 -0.056 0.000 3.141 224 V HA -0.167 3.953 4.120 -0.000 0.000 0.265 224 V C 1.371 177.349 176.094 -0.192 0.000 1.126 224 V CA 1.661 63.846 62.300 -0.190 0.000 1.141 224 V CB -1.477 30.068 31.823 -0.463 0.000 0.743 224 V HN 0.592 nan 8.190 nan 0.000 0.492 225 E N 0.296 120.400 120.200 -0.160 0.000 2.489 225 E HA 0.109 4.459 4.350 -0.000 0.000 0.193 225 E C 1.675 178.217 176.600 -0.097 0.000 1.057 225 E CA 0.770 57.115 56.400 -0.091 0.000 0.866 225 E CB -0.052 29.643 29.700 -0.008 0.000 0.916 225 E HN 0.668 nan 8.360 nan 0.000 0.500 226 I N -1.178 119.222 120.570 -0.282 0.000 3.718 226 I HA 0.175 4.345 4.170 -0.000 0.000 0.297 226 I C 0.198 175.791 176.117 -0.874 0.000 1.220 226 I CA -0.206 60.740 61.300 -0.590 0.000 1.381 226 I CB 0.368 37.781 38.000 -0.978 0.000 1.238 226 I HN 0.050 nan 8.210 nan 0.000 0.448 227 W N 2.670 123.729 121.300 -0.401 0.000 2.417 227 W HA 0.445 5.105 4.660 -0.000 0.000 0.315 227 W C -0.253 176.040 176.519 -0.376 0.000 1.045 227 W CA -0.509 56.639 57.345 -0.329 0.000 1.221 227 W CB 0.769 30.258 29.460 0.048 0.000 1.309 227 W HN -0.046 nan 8.180 nan 0.000 0.453 228 H N 2.031 121.337 119.070 0.394 0.000 2.621 228 H HA 0.366 4.922 4.556 -0.000 0.000 0.360 228 H C -2.334 173.031 175.328 0.063 0.000 1.163 228 H CA -2.687 53.533 56.048 0.287 0.000 1.194 228 H CB 1.238 31.091 29.762 0.151 0.000 1.649 228 H HN -0.029 nan 8.280 nan 0.000 0.532 229 P HA -0.093 nan 4.420 nan 0.000 0.264 229 P C 0.053 177.197 177.300 -0.260 0.000 1.193 229 P CA 0.288 63.095 63.100 -0.487 0.000 0.763 229 P CB 0.475 31.356 31.700 -1.365 0.000 0.810 230 D N 5.168 125.464 120.400 -0.174 0.000 2.339 230 D HA 0.089 4.729 4.640 -0.000 0.000 0.241 230 D C -1.412 174.912 176.300 0.041 0.000 1.183 230 D CA -2.318 51.664 54.000 -0.031 0.000 0.859 230 D CB 0.610 41.391 40.800 -0.031 0.000 1.067 230 D HN 0.197 nan 8.370 nan 0.000 0.484 231 P HA -0.004 nan 4.420 nan 0.000 0.233 231 P C 0.700 178.044 177.300 0.073 0.000 1.167 231 P CA 0.323 63.514 63.100 0.151 0.000 0.770 231 P CB 0.296 32.077 31.700 0.135 0.000 0.837 232 A N -0.927 121.920 122.820 0.045 0.000 2.208 232 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 232 A C 1.544 179.134 177.584 0.010 0.000 1.161 232 A CA 0.761 52.812 52.037 0.023 0.000 0.782 232 A CB -0.321 18.691 19.000 0.019 0.000 0.816 232 A HN 0.152 nan 8.150 nan 0.000 0.477 233 K N -1.901 118.505 120.400 0.010 0.000 2.221 233 K HA 0.288 4.608 4.320 -0.000 0.000 0.294 233 K C -0.431 176.167 176.600 -0.003 0.000 0.960 233 K CA -0.679 55.600 56.287 -0.013 0.000 1.024 233 K CB 0.236 32.713 32.500 -0.039 0.000 3.406 233 K HN 0.058 nan 8.250 nan 0.000 1.152 234 N N 1.967 120.651 118.700 -0.026 0.000 2.716 234 N HA -0.198 4.542 4.740 -0.000 0.000 0.250 234 N C 0.264 175.761 175.510 -0.022 0.000 1.033 234 N CA 0.837 53.881 53.050 -0.011 0.000 0.727 234 N CB -0.637 37.907 38.487 0.096 0.000 0.950 234 N HN 0.441 nan 8.380 nan 0.000 0.541 235 E N 0.456 120.635 120.200 -0.034 0.000 2.204 235 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 235 E C 1.111 177.691 176.600 -0.033 0.000 0.990 235 E CA 1.010 57.390 56.400 -0.034 0.000 0.821 235 E CB 0.010 29.693 29.700 -0.029 0.000 0.750 235 E HN 0.380 nan 8.360 nan 0.000 0.477 236 N N -0.677 118.002 118.700 -0.035 0.000 2.275 236 N HA 0.110 4.850 4.740 -0.000 0.000 0.236 236 N C -1.466 174.033 175.510 -0.019 0.000 1.154 236 N CA 0.030 53.066 53.050 -0.023 0.000 0.866 236 N CB 0.713 39.185 38.487 -0.025 0.000 1.093 236 N HN -0.141 nan 8.380 nan 0.000 0.515 237 T N 0.045 114.583 114.554 -0.027 0.000 2.916 237 T HA 0.475 4.825 4.350 -0.000 0.000 0.305 237 T C -1.143 173.526 174.700 -0.051 0.000 1.119 237 T CA -0.689 61.404 62.100 -0.011 0.000 1.008 237 T CB 1.556 70.415 68.868 -0.016 0.000 1.129 237 T HN -0.125 nan 8.240 nan 0.000 0.480 238 R N 2.343 122.813 120.500 -0.050 0.000 2.387 238 R HA 0.546 4.886 4.340 -0.000 0.000 0.314 238 R C -1.085 174.997 176.300 -0.362 0.000 0.958 238 R CA -0.845 55.101 56.100 -0.257 0.000 0.846 238 R CB 0.513 30.779 30.300 -0.056 0.000 1.147 238 R HN 0.823 nan 8.270 nan 0.000 0.447 239 Y N -0.213 119.667 120.300 -0.701 0.000 2.545 239 Y HA 0.812 5.362 4.550 0.000 0.000 0.348 239 Y C -1.146 174.129 175.900 -1.042 0.000 1.002 239 Y CA -1.583 56.141 58.100 -0.628 0.000 1.039 239 Y CB 1.635 39.935 38.460 -0.267 0.000 1.271 239 Y HN 0.330 nan 8.280 nan 0.000 0.467 240 F N 1.500 121.326 119.950 -0.208 0.000 2.585 240 F HA 0.775 5.302 4.527 -0.000 0.000 0.319 240 F C 0.182 175.942 175.800 -0.066 0.000 1.165 240 F CA -0.956 56.920 58.000 -0.207 0.000 0.949 240 F CB 2.399 41.135 39.000 -0.439 0.000 1.218 240 F HN 0.943 nan 8.300 nan 0.000 0.453 241 G N 1.903 110.813 108.800 0.184 0.000 2.672 241 G HA2 0.657 4.617 3.960 -0.000 0.000 0.292 241 G HA3 0.657 4.617 3.960 -0.000 0.000 0.292 241 G C -2.022 172.947 174.900 0.116 0.000 1.375 241 G CA -1.110 44.050 45.100 0.099 0.000 0.890 241 G HN 0.762 nan 8.290 nan 0.000 0.476 242 N N -1.497 117.252 118.700 0.082 0.000 2.308 242 N HA 0.539 5.279 4.740 -0.000 0.000 0.283 242 N C -1.724 173.923 175.510 0.229 0.000 1.105 242 N CA -0.954 52.196 53.050 0.165 0.000 0.840 242 N CB 2.218 40.799 38.487 0.157 0.000 1.633 242 N HN 0.652 nan 8.380 nan 0.000 0.476 243 Y N 0.397 120.803 120.300 0.177 0.000 2.409 243 Y HA 0.682 5.232 4.550 -0.000 0.000 0.343 243 Y C -1.443 174.552 175.900 0.158 0.000 0.973 243 Y CA -0.412 57.836 58.100 0.247 0.000 1.064 243 Y CB 2.270 40.905 38.460 0.291 0.000 1.207 243 Y HN 0.660 nan 8.280 nan 0.000 0.452 244 T N 5.422 119.552 114.554 -0.706 0.000 2.840 244 T HA 0.533 4.883 4.350 -0.000 0.000 0.287 244 T C 0.174 174.350 174.700 -0.872 0.000 0.991 244 T CA -0.344 61.410 62.100 -0.576 0.000 0.964 244 T CB 1.240 69.983 68.868 -0.208 0.000 0.954 244 T HN 0.975 nan 8.240 nan 0.000 0.438 245 G N 1.013 109.418 108.800 -0.658 0.000 2.574 245 G HA2 0.783 4.743 3.960 -0.000 0.000 0.248 245 G HA3 0.783 4.743 3.960 -0.000 0.000 0.248 245 G C 0.360 175.245 174.900 -0.025 0.000 1.422 245 G CA -0.059 44.887 45.100 -0.256 0.000 1.051 245 G HN 1.238 nan 8.290 nan 0.000 0.560 246 G N -2.962 105.913 108.800 0.125 0.000 2.663 246 G HA2 0.259 4.219 3.960 -0.000 0.000 0.686 246 G HA3 0.259 4.219 3.960 -0.000 0.000 0.686 246 G C 0.596 175.659 174.900 0.271 0.000 1.288 246 G CA 0.714 45.904 45.100 0.149 0.000 0.836 246 G HN 1.647 nan 8.290 nan 0.000 0.584 247 T N -4.386 110.321 114.554 0.256 0.000 3.000 247 T HA 0.315 4.665 4.350 -0.000 0.000 0.248 247 T C 1.723 176.640 174.700 0.362 0.000 1.034 247 T CA 1.915 64.234 62.100 0.364 0.000 1.060 247 T CB 0.208 69.166 68.868 0.150 0.000 0.983 247 T HN 1.909 nan 8.240 nan 0.000 0.482 248 T N 0.013 114.694 114.554 0.210 0.000 3.337 248 T HA 0.265 4.615 4.350 -0.000 0.000 0.299 248 T C 0.144 174.909 174.700 0.108 0.000 0.998 248 T CA -0.413 61.784 62.100 0.161 0.000 0.948 248 T CB -0.305 68.629 68.868 0.110 0.000 1.170 248 T HN 0.194 nan 8.240 nan 0.000 0.508 249 T N 5.249 119.862 114.554 0.097 0.000 2.908 249 T HA 0.223 4.573 4.350 -0.000 0.000 0.301 249 T C -2.573 172.152 174.700 0.041 0.000 1.019 249 T CA -0.455 61.677 62.100 0.053 0.000 1.152 249 T CB 0.298 69.180 68.868 0.024 0.000 0.966 249 T HN 0.188 nan 8.240 nan 0.000 0.540 250 P HA 0.216 nan 4.420 nan 0.000 0.267 250 P C -2.410 174.906 177.300 0.027 0.000 1.205 250 P CA -1.327 61.793 63.100 0.033 0.000 0.765 250 P CB -0.274 31.444 31.700 0.030 0.000 0.828 251 P HA 0.159 nan 4.420 nan 0.000 0.275 251 P C -0.738 176.585 177.300 0.039 0.000 1.228 251 P CA 0.149 63.271 63.100 0.036 0.000 0.786 251 P CB 0.609 32.331 31.700 0.037 0.000 0.927 252 V N 3.857 123.797 119.914 0.042 0.000 2.709 252 V HA 0.597 4.717 4.120 -0.000 0.000 0.308 252 V C -0.515 175.587 176.094 0.013 0.000 1.062 252 V CA -0.542 61.775 62.300 0.028 0.000 0.901 252 V CB 1.964 33.797 31.823 0.017 0.000 1.003 252 V HN 0.381 nan 8.190 nan 0.000 0.425 253 L N 3.836 125.073 121.223 0.023 0.000 2.549 253 L HA 0.604 4.944 4.340 -0.000 0.000 0.259 253 L C -0.923 176.002 176.870 0.092 0.000 0.934 253 L CA 0.055 54.903 54.840 0.013 0.000 0.865 253 L CB 2.483 44.551 42.059 0.016 0.000 1.352 253 L HN 0.730 nan 8.230 nan 0.000 0.410 254 Q N 3.019 122.846 119.800 0.044 0.000 2.348 254 Q HA 0.836 5.176 4.340 -0.000 0.000 0.271 254 Q C -1.671 174.401 176.000 0.119 0.000 1.067 254 Q CA -0.388 55.409 55.803 -0.011 0.000 0.839 254 Q CB 2.517 31.200 28.738 -0.092 0.000 1.354 254 Q HN 0.453 nan 8.270 nan 0.000 0.447 255 F N -1.973 117.919 119.950 -0.095 0.000 2.604 255 F HA 0.824 5.351 4.527 -0.000 0.000 0.316 255 F C -0.757 174.989 175.800 -0.089 0.000 1.136 255 F CA -0.779 57.159 58.000 -0.104 0.000 0.989 255 F CB 1.652 40.589 39.000 -0.105 0.000 1.258 255 F HN 0.398 nan 8.300 nan 0.000 0.451 256 T N 1.207 115.770 114.554 0.015 0.000 2.885 256 T HA 0.313 4.663 4.350 -0.000 0.000 0.322 256 T C -0.721 173.968 174.700 -0.019 0.000 1.387 256 T CA -0.647 61.426 62.100 -0.045 0.000 1.041 256 T CB 1.277 70.088 68.868 -0.095 0.000 1.287 256 T HN 0.908 nan 8.240 nan 0.000 0.491 257 N N 1.146 119.831 118.700 -0.025 0.000 2.251 257 N HA 0.078 4.818 4.740 -0.000 0.000 0.217 257 N C 0.969 176.466 175.510 -0.022 0.000 1.124 257 N CA 0.361 53.396 53.050 -0.025 0.000 0.843 257 N CB 0.094 38.559 38.487 -0.037 0.000 1.024 257 N HN 0.635 nan 8.380 nan 0.000 0.501 258 T N -2.746 111.789 114.554 -0.031 0.000 3.092 258 T HA 0.354 4.704 4.350 -0.000 0.000 0.258 258 T C 0.287 174.969 174.700 -0.029 0.000 1.031 258 T CA -0.398 61.685 62.100 -0.028 0.000 0.925 258 T CB 0.067 68.914 68.868 -0.035 0.000 1.036 258 T HN 0.037 nan 8.240 nan 0.000 0.544 259 L N 1.362 122.564 121.223 -0.035 0.000 2.342 259 L HA 0.642 4.982 4.340 -0.000 0.000 0.271 259 L C -0.586 176.259 176.870 -0.040 0.000 1.008 259 L CA -0.731 54.084 54.840 -0.040 0.000 0.818 259 L CB 2.392 44.417 42.059 -0.057 0.000 1.296 259 L HN 0.124 nan 8.230 nan 0.000 0.427 260 T N 0.100 114.633 114.554 -0.034 0.000 2.861 260 T HA 0.369 4.718 4.350 -0.000 0.000 0.287 260 T C -0.449 174.230 174.700 -0.034 0.000 1.003 260 T CA -0.453 61.630 62.100 -0.028 0.000 0.977 260 T CB 1.919 70.784 68.868 -0.005 0.000 0.996 260 T HN 0.408 nan 8.240 nan 0.000 0.448 261 T N 2.590 117.120 114.554 -0.040 0.000 2.749 261 T HA 0.431 4.781 4.350 -0.000 0.000 0.287 261 T C 0.260 174.976 174.700 0.027 0.000 0.970 261 T CA -0.464 61.608 62.100 -0.046 0.000 0.980 261 T CB 0.736 69.530 68.868 -0.123 0.000 0.924 261 T HN 0.352 nan 8.240 nan 0.000 0.456 262 V N 5.542 125.484 119.914 0.046 0.000 2.555 262 V HA 0.178 4.298 4.120 -0.000 0.000 0.286 262 V C 1.110 177.279 176.094 0.125 0.000 1.044 262 V CA -0.046 62.298 62.300 0.074 0.000 1.026 262 V CB 0.876 32.736 31.823 0.061 0.000 0.981 262 V HN 0.854 nan 8.190 nan 0.000 0.480 263 L N 4.833 126.135 121.223 0.131 0.000 2.640 263 L HA 0.282 4.622 4.340 -0.000 0.000 0.230 263 L C 0.541 177.474 176.870 0.105 0.000 1.123 263 L CA 0.070 55.005 54.840 0.159 0.000 0.900 263 L CB 0.003 42.158 42.059 0.161 0.000 1.146 263 L HN 0.467 nan 8.230 nan 0.000 0.484 264 L N 1.284 122.556 121.223 0.082 0.000 2.456 264 L HA 0.022 4.362 4.340 -0.000 0.000 0.272 264 L C 0.349 177.246 176.870 0.045 0.000 1.189 264 L CA -0.279 54.596 54.840 0.058 0.000 0.846 264 L CB 0.193 42.283 42.059 0.051 0.000 1.111 264 L HN 0.186 nan 8.230 nan 0.000 0.475 265 D N 1.493 121.910 120.400 0.028 0.000 2.507 265 D HA 0.013 4.653 4.640 -0.000 0.000 0.280 265 D C 0.947 177.255 176.300 0.014 0.000 1.219 265 D CA -0.527 53.481 54.000 0.012 0.000 1.085 265 D CB 0.221 41.020 40.800 -0.002 0.000 1.134 265 D HN 0.560 nan 8.370 nan 0.000 0.583 266 E N -0.294 119.909 120.200 0.005 0.000 2.265 266 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 266 E C 0.300 176.906 176.600 0.011 0.000 0.996 266 E CA 0.842 57.246 56.400 0.007 0.000 0.832 266 E CB -0.588 29.113 29.700 0.001 0.000 0.756 266 E HN 0.368 nan 8.360 nan 0.000 0.491 267 N N 0.640 119.347 118.700 0.011 0.000 2.270 267 N HA 0.101 4.841 4.740 -0.000 0.000 0.198 267 N C 0.825 176.347 175.510 0.021 0.000 1.117 267 N CA 0.803 53.862 53.050 0.015 0.000 0.845 267 N CB 0.977 39.471 38.487 0.013 0.000 0.980 267 N HN 0.434 nan 8.380 nan 0.000 0.486 268 G N 0.048 108.862 108.800 0.024 0.000 2.136 268 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 268 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 268 G C -0.219 174.701 174.900 0.034 0.000 0.989 268 G CA 0.183 45.301 45.100 0.030 0.000 0.682 268 G HN 0.186 nan 8.290 nan 0.000 0.522 269 V N 0.379 120.312 119.914 0.031 0.000 2.459 269 V HA 0.817 4.937 4.120 -0.000 0.000 0.295 269 V C 1.046 177.163 176.094 0.039 0.000 1.029 269 V CA -0.093 62.228 62.300 0.035 0.000 0.874 269 V CB 1.494 33.334 31.823 0.029 0.000 0.985 269 V HN 0.672 nan 8.190 nan 0.000 0.438 270 G N 4.341 113.170 108.800 0.049 0.000 2.531 270 G HA2 0.627 4.587 3.960 -0.000 0.000 0.313 270 G HA3 0.627 4.587 3.960 -0.000 0.000 0.313 270 G C -2.914 172.019 174.900 0.056 0.000 1.238 270 G CA -1.837 43.298 45.100 0.059 0.000 0.994 270 G HN 0.546 nan 8.290 nan 0.000 0.493 271 P HA 0.124 nan 4.420 nan 0.000 0.264 271 P C -0.523 176.818 177.300 0.068 0.000 1.183 271 P CA 0.333 63.467 63.100 0.056 0.000 0.763 271 P CB 0.497 32.237 31.700 0.067 0.000 0.807 272 L N 3.794 125.053 121.223 0.059 0.000 2.282 272 L HA 0.318 4.658 4.340 -0.000 0.000 0.288 272 L C -0.073 176.847 176.870 0.083 0.000 1.033 272 L CA -0.758 54.124 54.840 0.071 0.000 0.807 272 L CB 1.084 43.171 42.059 0.047 0.000 1.209 272 L HN 0.355 nan 8.230 nan 0.000 0.423 273 C N 3.879 123.251 119.300 0.121 0.000 2.459 273 C HA 0.077 4.537 4.460 -0.000 0.000 0.358 273 C C 1.873 176.928 174.990 0.108 0.000 1.162 273 C CA -0.724 58.369 59.018 0.126 0.000 1.559 273 C CB -1.074 26.759 27.740 0.154 0.000 2.132 273 C HN 0.860 nan 8.230 nan 0.000 0.536 274 K N 2.415 122.865 120.400 0.084 0.000 2.020 274 K HA -0.145 4.175 4.320 -0.000 0.000 0.212 274 K C 1.750 178.386 176.600 0.060 0.000 1.050 274 K CA 1.827 58.149 56.287 0.059 0.000 0.929 274 K CB -0.112 32.414 32.500 0.043 0.000 0.714 274 K HN 0.764 nan 8.250 nan 0.000 0.443 275 G N 0.390 109.235 108.800 0.075 0.000 3.707 275 G HA2 0.115 4.075 3.960 -0.000 0.000 0.286 275 G HA3 0.115 4.075 3.960 -0.000 0.000 0.286 275 G C -0.517 174.420 174.900 0.062 0.000 1.112 275 G CA -0.276 44.859 45.100 0.059 0.000 0.861 275 G HN 0.258 nan 8.290 nan 0.000 0.534 276 E N -1.490 118.767 120.200 0.095 0.000 2.971 276 E HA -0.156 4.194 4.350 -0.000 0.000 0.278 276 E C 0.974 177.588 176.600 0.023 0.000 1.009 276 E CA 0.874 57.354 56.400 0.133 0.000 0.862 276 E CB -1.360 28.435 29.700 0.157 0.000 1.436 276 E HN 0.542 nan 8.360 nan 0.000 0.434 277 G N 0.511 109.311 108.800 0.000 0.000 2.335 277 G HA2 0.523 4.483 3.960 -0.000 0.000 0.314 277 G HA3 0.523 4.483 3.960 -0.000 0.000 0.314 277 G C -0.855 173.969 174.900 -0.126 0.000 1.129 277 G CA -0.679 44.344 45.100 -0.128 0.000 0.912 277 G HN 0.066 nan 8.290 nan 0.000 0.443 278 L N 3.070 124.156 121.223 -0.227 0.000 2.272 278 L HA 0.603 4.943 4.340 -0.000 0.000 0.289 278 L C -1.219 175.500 176.870 -0.252 0.000 1.032 278 L CA -1.073 53.678 54.840 -0.147 0.000 0.810 278 L CB 0.523 42.482 42.059 -0.166 0.000 1.205 278 L HN 0.477 nan 8.230 nan 0.000 0.422 279 Y N 5.584 125.815 120.300 -0.115 0.000 2.320 279 Y HA 0.569 5.119 4.550 -0.000 0.000 0.334 279 Y C -0.301 175.498 175.900 -0.168 0.000 1.055 279 Y CA -0.363 57.652 58.100 -0.142 0.000 1.143 279 Y CB 1.294 39.678 38.460 -0.127 0.000 1.193 279 Y HN 0.418 nan 8.280 nan 0.000 0.477 280 L N 3.343 124.486 121.223 -0.133 0.000 2.341 280 L HA 0.674 5.014 4.340 -0.000 0.000 0.278 280 L C -0.617 176.175 176.870 -0.131 0.000 1.005 280 L CA -0.523 54.121 54.840 -0.327 0.000 0.818 280 L CB 1.856 43.389 42.059 -0.877 0.000 1.259 280 L HN 0.569 nan 8.230 nan 0.000 0.418 281 S N 1.528 117.280 115.700 0.087 0.000 2.549 281 S HA 0.816 5.286 4.470 -0.000 0.000 0.280 281 S C -0.804 174.130 174.600 0.557 0.000 1.109 281 S CA -0.756 57.594 58.200 0.250 0.000 0.905 281 S CB 2.216 65.462 63.200 0.077 0.000 1.081 281 S HN 0.863 nan 8.310 nan 0.000 0.477 282 C N -0.247 119.427 119.300 0.624 0.000 3.275 282 C HA 0.923 5.383 4.460 -0.000 0.000 0.340 282 C C -1.382 173.781 174.990 0.289 0.000 1.366 282 C CA -0.758 58.595 59.018 0.560 0.000 1.227 282 C CB 0.685 28.754 27.740 0.548 0.000 1.512 282 C HN 1.031 nan 8.230 nan 0.000 0.461 283 V N 1.101 121.037 119.914 0.038 0.000 2.789 283 V HA 0.641 4.761 4.120 -0.000 0.000 0.300 283 V C -2.063 173.961 176.094 -0.116 0.000 1.184 283 V CA 0.069 62.281 62.300 -0.147 0.000 0.930 283 V CB 1.971 33.524 31.823 -0.450 0.000 1.041 283 V HN 1.039 nan 8.190 nan 0.000 0.430 284 D N 7.455 127.803 120.400 -0.086 0.000 2.363 284 D HA 0.403 5.043 4.640 -0.000 0.000 0.258 284 D C -0.411 175.779 176.300 -0.183 0.000 1.259 284 D CA 0.006 53.954 54.000 -0.087 0.000 0.921 284 D CB 1.668 42.546 40.800 0.130 0.000 1.201 284 D HN 0.493 nan 8.370 nan 0.000 0.524 285 I N 1.960 122.335 120.570 -0.325 0.000 2.342 285 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 285 I C 1.495 177.472 176.117 -0.233 0.000 1.010 285 I CA -0.409 60.748 61.300 -0.239 0.000 1.308 285 I CB 1.433 39.276 38.000 -0.261 0.000 1.400 285 I HN 0.103 nan 8.210 nan 0.000 0.488 286 M N 3.986 123.518 119.600 -0.112 0.000 2.510 286 M HA 0.285 4.765 4.480 -0.000 0.000 0.256 286 M C 0.898 177.149 176.300 -0.082 0.000 1.132 286 M CA 0.215 55.483 55.300 -0.054 0.000 1.105 286 M CB -0.496 32.075 32.600 -0.049 0.000 1.375 286 M HN 0.904 nan 8.290 nan 0.000 0.477 287 G N -0.877 107.840 108.800 -0.138 0.000 2.250 287 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.252 287 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.252 287 G C -1.901 172.805 174.900 -0.322 0.000 1.325 287 G CA -0.933 43.949 45.100 -0.364 0.000 1.091 287 G HN 0.227 nan 8.290 nan 0.000 0.476 288 W N 0.792 122.172 121.300 0.132 0.000 2.882 288 W HA 0.692 5.352 4.660 0.000 0.000 0.345 288 W C 0.485 177.078 176.519 0.124 0.000 1.125 288 W CA -0.683 56.729 57.345 0.112 0.000 1.167 288 W CB 1.801 31.234 29.460 -0.046 0.000 1.431 288 W HN 0.947 nan 8.180 nan 0.000 0.543 289 R N 0.386 121.166 120.500 0.466 0.000 2.668 289 R HA 0.775 5.115 4.340 -0.000 0.000 0.279 289 R C -1.090 175.246 176.300 0.060 0.000 0.976 289 R CA -0.762 55.486 56.100 0.245 0.000 0.978 289 R CB 2.052 32.473 30.300 0.201 0.000 1.133 289 R HN 0.229 nan 8.270 nan 0.000 0.484 290 V N 0.758 120.617 119.914 -0.091 0.000 2.588 290 V HA 0.472 4.592 4.120 -0.000 0.000 0.304 290 V C 0.063 176.103 176.094 -0.091 0.000 1.042 290 V CA -0.273 61.901 62.300 -0.211 0.000 0.877 290 V CB 1.857 33.345 31.823 -0.558 0.000 0.996 290 V HN 1.089 nan 8.190 nan 0.000 0.425 291 T N 3.427 117.970 114.554 -0.019 0.000 2.754 291 T HA 0.378 4.728 4.350 -0.000 0.000 0.286 291 T C 0.845 175.492 174.700 -0.089 0.000 0.997 291 T CA -0.193 61.892 62.100 -0.026 0.000 0.982 291 T CB 0.694 69.604 68.868 0.070 0.000 1.027 291 T HN 0.797 nan 8.240 nan 0.000 0.529 292 R N 0.466 120.876 120.500 -0.150 0.000 2.313 292 R HA 0.171 4.511 4.340 -0.000 0.000 0.199 292 R C 0.015 176.216 176.300 -0.165 0.000 0.958 292 R CA 0.053 56.028 56.100 -0.209 0.000 1.047 292 R CB -0.039 30.032 30.300 -0.381 0.000 0.955 292 R HN 0.532 nan 8.270 nan 0.000 0.481 293 N N 0.663 119.301 118.700 -0.104 0.000 2.518 293 N HA 0.090 4.830 4.740 -0.000 0.000 0.254 293 N C -0.782 174.708 175.510 -0.035 0.000 0.979 293 N CA -0.400 52.548 53.050 -0.169 0.000 0.930 293 N CB 1.065 39.495 38.487 -0.095 0.000 1.152 293 N HN 0.134 nan 8.380 nan 0.000 0.505 294 Y N 0.312 120.600 120.300 -0.019 0.000 4.079 294 Y HA -0.309 4.241 4.550 -0.000 0.000 0.223 294 Y C -0.210 175.679 175.900 -0.018 0.000 1.155 294 Y CA 0.044 58.131 58.100 -0.022 0.000 1.805 294 Y CB -1.514 36.934 38.460 -0.021 0.000 1.571 294 Y HN 0.561 nan 8.280 nan 0.000 0.654 295 D N -1.657 118.806 120.400 0.105 0.000 2.751 295 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 295 D C -0.210 176.178 176.300 0.146 0.000 1.149 295 D CA 1.130 55.179 54.000 0.082 0.000 0.682 295 D CB -1.046 39.816 40.800 0.103 0.000 1.068 295 D HN 0.236 nan 8.370 nan 0.000 0.429 296 V N 0.902 120.883 119.914 0.111 0.000 2.529 296 V HA 0.014 4.134 4.120 -0.000 0.000 0.292 296 V C 0.844 176.973 176.094 0.057 0.000 1.028 296 V CA 0.345 62.690 62.300 0.075 0.000 1.074 296 V CB 0.721 32.580 31.823 0.060 0.000 0.958 296 V HN 0.207 nan 8.190 nan 0.000 0.481 297 H N 3.650 122.559 119.070 -0.269 0.000 2.467 297 H HA 0.581 5.137 4.556 -0.000 0.000 0.331 297 H C -0.143 175.011 175.328 -0.291 0.000 1.120 297 H CA -0.376 55.503 56.048 -0.282 0.000 1.270 297 H CB 0.775 30.104 29.762 -0.723 0.000 1.466 297 H HN 0.650 nan 8.280 nan 0.000 0.504 298 H N 2.110 121.319 119.070 0.232 0.000 2.689 298 H HA 0.039 4.595 4.556 -0.000 0.000 0.346 298 H C -0.634 175.064 175.328 0.616 0.000 1.037 298 H CA -0.745 55.534 56.048 0.386 0.000 1.234 298 H CB 1.013 31.004 29.762 0.382 0.000 1.572 298 H HN 0.614 nan 8.280 nan 0.000 0.524 299 W N 2.235 123.932 121.300 0.662 0.000 2.158 299 W HA 0.197 4.857 4.660 -0.000 0.000 0.339 299 W C 0.823 177.538 176.519 0.326 0.000 1.294 299 W CA -0.137 57.451 57.345 0.405 0.000 1.231 299 W CB 0.544 30.151 29.460 0.244 0.000 1.143 299 W HN 0.321 nan 8.180 nan 0.000 0.571 300 R N 1.872 122.562 120.500 0.318 0.000 2.480 300 R HA 0.681 5.021 4.340 -0.000 0.000 0.306 300 R C -0.477 175.709 176.300 -0.190 0.000 0.958 300 R CA -0.695 55.269 56.100 -0.226 0.000 0.861 300 R CB 1.035 31.066 30.300 -0.450 0.000 1.171 300 R HN 0.565 nan 8.270 nan 0.000 0.445 301 G N 3.042 111.668 108.800 -0.289 0.000 2.537 301 G HA2 0.689 4.649 3.960 -0.000 0.000 0.308 301 G HA3 0.689 4.649 3.960 -0.000 0.000 0.308 301 G C -1.472 173.283 174.900 -0.241 0.000 1.237 301 G CA -0.660 44.321 45.100 -0.199 0.000 0.968 301 G HN 0.445 nan 8.290 nan 0.000 0.481 302 L N 1.130 122.265 121.223 -0.146 0.000 2.371 302 L HA 0.520 4.860 4.340 -0.000 0.000 0.262 302 L C -2.140 174.690 176.870 -0.066 0.000 1.006 302 L CA -2.154 52.603 54.840 -0.138 0.000 0.818 302 L CB 3.281 45.268 42.059 -0.120 0.000 1.354 302 L HN 0.348 nan 8.230 nan 0.000 0.415 303 P HA 0.166 nan 4.420 nan 0.000 0.274 303 P C -1.385 175.950 177.300 0.057 0.000 1.231 303 P CA -0.458 62.668 63.100 0.044 0.000 0.790 303 P CB 1.179 32.905 31.700 0.042 0.000 0.951 304 R N 2.109 122.692 120.500 0.139 0.000 2.494 304 R HA 0.372 4.712 4.340 -0.000 0.000 0.305 304 R C -1.310 175.092 176.300 0.171 0.000 0.959 304 R CA -0.823 55.310 56.100 0.055 0.000 0.864 304 R CB 0.878 31.159 30.300 -0.031 0.000 1.159 304 R HN 0.472 nan 8.270 nan 0.000 0.446 305 Y N 4.413 124.665 120.300 -0.082 0.000 2.334 305 Y HA 0.463 5.013 4.550 -0.000 0.000 0.328 305 Y C -1.629 174.165 175.900 -0.177 0.000 1.130 305 Y CA -0.470 57.647 58.100 0.027 0.000 1.163 305 Y CB 0.893 39.347 38.460 -0.010 0.000 1.207 305 Y HN 0.511 nan 8.280 nan 0.000 0.471 306 F N 5.227 124.703 119.950 -0.790 0.000 2.539 306 F HA 0.432 4.959 4.527 -0.000 0.000 0.318 306 F C -0.484 174.815 175.800 -0.834 0.000 1.135 306 F CA -0.967 56.663 58.000 -0.617 0.000 0.915 306 F CB 1.903 40.714 39.000 -0.316 0.000 1.176 306 F HN 0.320 nan 8.300 nan 0.000 0.440 307 K N 4.924 125.131 120.400 -0.323 0.000 2.559 307 K HA 0.596 4.916 4.320 -0.000 0.000 0.249 307 K C -1.558 175.020 176.600 -0.037 0.000 0.958 307 K CA -0.517 55.679 56.287 -0.152 0.000 0.901 307 K CB 0.904 33.426 32.500 0.038 0.000 1.124 307 K HN 0.584 nan 8.250 nan 0.000 0.437 308 I N 2.597 123.146 120.570 -0.035 0.000 2.359 308 I HA 0.190 4.360 4.170 -0.000 0.000 0.294 308 I C 0.166 176.267 176.117 -0.027 0.000 0.987 308 I CA -0.248 61.047 61.300 -0.008 0.000 1.225 308 I CB 2.008 39.998 38.000 -0.017 0.000 1.366 308 I HN 0.400 nan 8.210 nan 0.000 0.466 309 T N 7.228 121.784 114.554 0.003 0.000 2.767 309 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 309 T C -0.294 174.417 174.700 0.018 0.000 0.973 309 T CA -0.349 61.754 62.100 0.004 0.000 0.996 309 T CB 0.478 69.362 68.868 0.027 0.000 0.927 309 T HN 0.194 nan 8.240 nan 0.000 0.456 310 L N 3.647 124.873 121.223 0.006 0.000 2.341 310 L HA 0.764 5.104 4.340 -0.000 0.000 0.267 310 L C 0.182 177.203 176.870 0.251 0.000 1.009 310 L CA -0.993 53.899 54.840 0.086 0.000 0.819 310 L CB 1.813 43.822 42.059 -0.083 0.000 1.323 310 L HN 0.602 nan 8.230 nan 0.000 0.425 311 R N 0.145 120.850 120.500 0.340 0.000 2.808 311 R HA 0.630 4.970 4.340 -0.000 0.000 0.272 311 R C -1.428 174.965 176.300 0.155 0.000 0.995 311 R CA -1.081 55.183 56.100 0.273 0.000 0.917 311 R CB 1.710 32.080 30.300 0.116 0.000 1.217 311 R HN 0.355 nan 8.270 nan 0.000 0.471 312 K N 1.596 121.893 120.400 -0.172 0.000 2.218 312 K HA 0.270 4.590 4.320 -0.000 0.000 0.276 312 K C -0.430 175.955 176.600 -0.358 0.000 1.022 312 K CA -0.641 55.343 56.287 -0.505 0.000 0.946 312 K CB 1.302 33.337 32.500 -0.775 0.000 1.000 312 K HN 0.416 nan 8.250 nan 0.000 0.468 313 R N 1.861 122.150 120.500 -0.351 0.000 2.686 313 R HA 0.271 4.611 4.340 -0.000 0.000 0.286 313 R C -1.646 174.483 176.300 -0.284 0.000 0.969 313 R CA -0.492 55.472 56.100 -0.226 0.000 0.898 313 R CB 0.812 31.067 30.300 -0.075 0.000 1.183 313 R HN 0.513 nan 8.270 nan 0.000 0.456 314 W N 4.795 126.057 121.300 -0.064 0.000 2.287 314 W HA 0.393 5.053 4.660 0.000 0.000 0.313 314 W C -0.226 176.268 176.519 -0.042 0.000 1.267 314 W CA -0.305 57.005 57.345 -0.059 0.000 1.201 314 W CB 1.340 30.772 29.460 -0.046 0.000 1.196 314 W HN 0.304 nan 8.180 nan 0.000 0.536 315 V N 1.185 121.222 119.914 0.205 0.000 2.823 315 V HA 0.645 4.765 4.120 -0.000 0.000 0.312 315 V C -0.516 175.646 176.094 0.112 0.000 1.072 315 V CA -1.580 60.790 62.300 0.118 0.000 0.937 315 V CB 1.554 33.409 31.823 0.054 0.000 1.013 315 V HN 0.494 nan 8.190 nan 0.000 0.430 316 K N 0.000 120.444 120.400 0.073 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.316 56.287 0.048 0.000 0.838 316 K CB 0.000 32.517 32.500 0.028 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543