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 2gtd_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 D N 3.143 123.513 120.400 -0.051 0.000 2.443 2 D HA 0.332 4.973 4.640 0.002 0.000 0.281 2 D C -2.434 173.785 176.300 -0.135 0.000 1.210 2 D CA -0.820 53.142 54.000 -0.064 0.000 0.875 2 D CB 1.142 41.905 40.800 -0.061 0.000 1.125 2 D HN 0.236 nan 8.370 nan 0.000 0.503 3 P HA 0.063 nan 4.420 nan 0.000 0.271 3 P C -0.028 176.913 177.300 -0.598 0.000 1.216 3 P CA -0.390 62.488 63.100 -0.370 0.000 0.776 3 P CB 1.266 32.708 31.700 -0.429 0.000 0.881 4 M N 3.781 123.081 119.600 -0.499 0.000 2.185 4 M HA 0.243 4.724 4.480 0.002 0.000 0.357 4 M C -1.321 174.612 176.300 -0.611 0.000 1.260 4 M CA -0.072 54.977 55.300 -0.419 0.000 1.124 4 M CB 0.074 32.553 32.600 -0.202 0.000 1.600 4 M HN 0.232 nan 8.290 nan 0.000 0.467 5 Y N 4.483 124.679 120.300 -0.174 0.000 2.393 5 Y HA 0.523 5.074 4.550 0.002 0.000 0.341 5 Y C -0.723 175.145 175.900 -0.053 0.000 0.988 5 Y CA -1.025 56.917 58.100 -0.263 0.000 1.078 5 Y CB 1.470 39.623 38.460 -0.511 0.000 1.203 5 Y HN 0.614 nan 8.280 nan 0.000 0.453 6 L N 4.744 126.040 121.223 0.122 0.000 2.275 6 L HA 0.624 4.966 4.340 0.002 0.000 0.288 6 L C -1.459 175.562 176.870 0.252 0.000 1.046 6 L CA -0.321 54.622 54.840 0.171 0.000 0.805 6 L CB 0.329 42.431 42.059 0.073 0.000 1.193 6 L HN 0.543 nan 8.230 nan 0.000 0.426 7 L N 5.923 127.305 121.223 0.266 0.000 2.346 7 L HA 0.755 5.097 4.340 0.002 0.000 0.276 7 L C -0.880 176.039 176.870 0.082 0.000 1.006 7 L CA -0.830 54.134 54.840 0.206 0.000 0.817 7 L CB 1.956 44.165 42.059 0.250 0.000 1.272 7 L HN 0.307 nan 8.230 nan 0.000 0.421 8 V N 0.580 120.468 119.914 -0.043 0.000 2.588 8 V HA 0.411 4.532 4.120 0.002 0.000 0.304 8 V C -1.181 174.777 176.094 -0.226 0.000 1.042 8 V CA -0.461 61.692 62.300 -0.246 0.000 0.877 8 V CB 2.131 33.795 31.823 -0.265 0.000 0.996 8 V HN 0.722 nan 8.190 nan 0.000 0.425 9 D N 3.311 123.541 120.400 -0.283 0.000 2.446 9 D HA 0.386 5.027 4.640 0.002 0.000 0.251 9 D C -0.714 175.470 176.300 -0.194 0.000 1.137 9 D CA -0.248 53.641 54.000 -0.186 0.000 0.890 9 D CB 1.676 42.392 40.800 -0.139 0.000 1.071 9 D HN 0.267 nan 8.370 nan 0.000 0.528 10 V N 3.870 123.704 119.914 -0.133 0.000 2.372 10 V HA 0.626 4.748 4.120 0.002 0.000 0.261 10 V C 1.283 177.350 176.094 -0.045 0.000 1.055 10 V CA -0.257 61.992 62.300 -0.084 0.000 0.930 10 V CB 0.738 32.553 31.823 -0.014 0.000 1.031 10 V HN 0.571 nan 8.190 nan 0.000 0.479 11 G N 3.075 111.852 108.800 -0.038 0.000 2.521 11 G HA2 0.258 4.220 3.960 0.002 0.000 0.323 11 G HA3 0.258 4.220 3.960 0.002 0.000 0.323 11 G C 0.663 175.549 174.900 -0.024 0.000 1.211 11 G CA -0.583 44.505 45.100 -0.020 0.000 0.979 11 G HN 0.504 nan 8.290 nan 0.000 0.490 12 N N -0.648 118.039 118.700 -0.022 0.000 2.166 12 N HA -0.108 4.633 4.740 0.002 0.000 0.186 12 N C 1.972 177.441 175.510 -0.070 0.000 1.019 12 N CA 1.767 54.794 53.050 -0.037 0.000 0.856 12 N CB 0.132 38.605 38.487 -0.023 0.000 0.993 12 N HN 0.445 nan 8.380 nan 0.000 0.426 13 T N -0.861 113.643 114.554 -0.082 0.000 3.046 13 T HA 0.104 4.456 4.350 0.002 0.000 0.242 13 T C 0.036 174.460 174.700 -0.460 0.000 1.018 13 T CA 0.544 62.498 62.100 -0.244 0.000 1.131 13 T CB 0.263 69.020 68.868 -0.186 0.000 0.904 13 T HN 0.225 nan 8.240 nan 0.000 0.459 14 H N -0.290 118.760 119.070 -0.033 0.000 2.821 14 H HA 0.692 5.249 4.556 0.002 0.000 0.373 14 H C -1.041 174.266 175.328 -0.036 0.000 1.165 14 H CA -0.558 55.475 56.048 -0.025 0.000 1.154 14 H CB 1.777 31.520 29.762 -0.032 0.000 1.765 14 H HN -0.028 nan 8.280 nan 0.000 0.549 15 S N 1.120 116.881 115.700 0.102 0.000 2.500 15 S HA 0.444 4.916 4.470 0.002 0.000 0.301 15 S C -0.778 173.764 174.600 -0.096 0.000 1.092 15 S CA -0.774 57.384 58.200 -0.070 0.000 1.030 15 S CB 1.548 64.685 63.200 -0.104 0.000 1.031 15 S HN 0.285 nan 8.310 nan 0.000 0.483 16 V N 3.822 123.589 119.914 -0.245 0.000 2.427 16 V HA 0.536 4.658 4.120 0.002 0.000 0.286 16 V C -1.124 174.751 176.094 -0.364 0.000 1.034 16 V CA -0.428 61.792 62.300 -0.134 0.000 0.893 16 V CB 0.749 32.519 31.823 -0.088 0.000 0.982 16 V HN 0.783 nan 8.190 nan 0.000 0.452 17 F N 2.758 122.798 119.950 0.150 0.000 2.467 17 F HA 0.664 5.193 4.527 0.002 0.000 0.336 17 F C 0.363 176.358 175.800 0.325 0.000 1.123 17 F CA -0.218 57.900 58.000 0.196 0.000 0.964 17 F CB 2.126 41.224 39.000 0.164 0.000 1.136 17 F HN 0.434 nan 8.300 nan 0.000 0.447 18 S N 4.339 120.280 115.700 0.402 0.000 2.548 18 S HA 0.850 5.321 4.470 0.002 0.000 0.286 18 S C -0.969 173.863 174.600 0.386 0.000 1.098 18 S CA -0.649 57.771 58.200 0.367 0.000 0.930 18 S CB 1.094 64.427 63.200 0.221 0.000 1.070 18 S HN 0.577 nan 8.310 nan 0.000 0.480 19 I N 0.798 121.586 120.570 0.362 0.000 2.608 19 I HA 0.831 5.002 4.170 0.002 0.000 0.295 19 I C -0.598 175.587 176.117 0.112 0.000 1.049 19 I CA -0.434 61.017 61.300 0.253 0.000 1.063 19 I CB 2.166 40.318 38.000 0.253 0.000 1.248 19 I HN 0.549 nan 8.210 nan 0.000 0.424 20 T N 2.622 117.181 114.554 0.009 0.000 2.900 20 T HA 0.365 4.716 4.350 0.002 0.000 0.303 20 T C -0.221 174.381 174.700 -0.164 0.000 1.142 20 T CA -0.418 61.542 62.100 -0.233 0.000 1.007 20 T CB 1.845 70.305 68.868 -0.679 0.000 1.156 20 T HN 0.927 nan 8.240 nan 0.000 0.490 21 E N 1.353 121.427 120.200 -0.210 0.000 2.660 21 E HA 0.234 4.586 4.350 0.002 0.000 0.216 21 E C -0.418 176.103 176.600 -0.131 0.000 0.986 21 E CA -0.209 56.098 56.400 -0.155 0.000 1.037 21 E CB 0.358 29.974 29.700 -0.139 0.000 1.041 21 E HN 0.634 nan 8.360 nan 0.000 0.480 22 D N -0.879 119.381 120.400 -0.234 0.000 2.430 22 D HA 0.091 4.732 4.640 0.002 0.000 0.289 22 D C 1.303 177.375 176.300 -0.380 0.000 1.215 22 D CA 0.336 54.216 54.000 -0.199 0.000 0.838 22 D CB -0.089 40.608 40.800 -0.172 0.000 1.290 22 D HN 0.161 nan 8.370 nan 0.000 0.521 23 G N 0.965 109.257 108.800 -0.845 0.000 2.153 23 G HA2 -0.390 3.571 3.960 0.002 0.000 0.252 23 G HA3 -0.390 3.571 3.960 0.002 0.000 0.252 23 G C 0.836 175.269 174.900 -0.778 0.000 0.994 23 G CA 1.018 45.231 45.100 -1.479 0.000 0.698 23 G HN 0.489 nan 8.290 nan 0.000 0.521 24 K N -1.459 118.552 120.400 -0.649 0.000 2.424 24 K HA 0.182 4.503 4.320 0.002 0.000 0.200 24 K C 0.680 177.116 176.600 -0.273 0.000 1.279 24 K CA 0.815 56.936 56.287 -0.277 0.000 0.918 24 K CB 0.671 33.077 32.500 -0.157 0.000 1.287 24 K HN 0.223 nan 8.250 nan 0.000 0.502 25 T N 1.296 115.572 114.554 -0.464 0.000 2.824 25 T HA 0.538 4.890 4.350 0.002 0.000 0.280 25 T C -1.087 173.277 174.700 -0.559 0.000 0.995 25 T CA -0.385 61.533 62.100 -0.303 0.000 1.009 25 T CB 0.734 69.491 68.868 -0.184 0.000 0.955 25 T HN -0.124 nan 8.240 nan 0.000 0.452 26 F N 1.497 121.383 119.950 -0.107 0.000 2.540 26 F HA 0.558 5.086 4.527 0.002 0.000 0.317 26 F C 0.586 176.301 175.800 -0.142 0.000 1.104 26 F CA -1.156 56.781 58.000 -0.105 0.000 0.913 26 F CB 1.762 40.704 39.000 -0.097 0.000 1.170 26 F HN 0.182 nan 8.300 nan 0.000 0.450 27 R N 2.498 122.987 120.500 -0.018 0.000 2.407 27 R HA 0.719 5.060 4.340 0.002 0.000 0.303 27 R C -0.574 175.459 176.300 -0.445 0.000 0.981 27 R CA -0.970 54.962 56.100 -0.280 0.000 0.905 27 R CB 1.955 32.072 30.300 -0.304 0.000 1.099 27 R HN 0.766 nan 8.270 nan 0.000 0.459 28 R N 1.719 121.799 120.500 -0.700 0.000 2.771 28 R HA 0.515 4.856 4.340 0.002 0.000 0.274 28 R C -1.267 174.654 176.300 -0.632 0.000 0.987 28 R CA -0.887 54.945 56.100 -0.446 0.000 0.908 28 R CB 1.890 32.102 30.300 -0.147 0.000 1.213 28 R HN 0.445 nan 8.270 nan 0.000 0.468 29 W N 0.799 122.154 121.300 0.092 0.000 3.029 29 W HA 0.545 5.206 4.660 0.002 0.000 0.339 29 W C -0.583 176.008 176.519 0.120 0.000 1.198 29 W CA -0.975 56.423 57.345 0.089 0.000 1.148 29 W CB 2.582 32.096 29.460 0.090 0.000 1.451 29 W HN 0.517 nan 8.180 nan 0.000 0.564 30 R N 1.573 122.269 120.500 0.326 0.000 2.533 30 R HA 0.652 4.993 4.340 0.002 0.000 0.288 30 R C -1.504 174.927 176.300 0.217 0.000 1.039 30 R CA -0.366 55.867 56.100 0.222 0.000 0.909 30 R CB 1.648 31.986 30.300 0.062 0.000 1.195 30 R HN 0.501 nan 8.270 nan 0.000 0.438 31 L N 2.028 123.408 121.223 0.262 0.000 2.333 31 L HA 0.542 4.883 4.340 0.002 0.000 0.263 31 L C 0.050 177.033 176.870 0.187 0.000 1.014 31 L CA -1.157 53.785 54.840 0.171 0.000 0.820 31 L CB 2.332 44.476 42.059 0.141 0.000 1.352 31 L HN 0.760 nan 8.230 nan 0.000 0.421 32 S N -1.153 114.589 115.700 0.069 0.000 2.585 32 S HA 0.139 4.611 4.470 0.002 0.000 0.273 32 S C 0.697 175.285 174.600 -0.021 0.000 1.339 32 S CA -0.449 57.714 58.200 -0.061 0.000 1.028 32 S CB 1.342 64.465 63.200 -0.129 0.000 0.906 32 S HN 0.652 nan 8.310 nan 0.000 0.528 33 T N 1.977 116.488 114.554 -0.071 0.000 2.896 33 T HA 0.359 4.711 4.350 0.002 0.000 0.263 33 T C 1.232 175.925 174.700 -0.012 0.000 1.050 33 T CA 0.902 62.993 62.100 -0.014 0.000 1.140 33 T CB -1.189 67.653 68.868 -0.043 0.000 0.877 33 T HN 1.455 nan 8.240 nan 0.000 0.457 34 G N 0.693 109.462 108.800 -0.052 0.000 2.697 34 G HA2 -0.137 3.824 3.960 0.002 0.000 0.240 34 G HA3 -0.137 3.824 3.960 0.002 0.000 0.240 34 G C -0.654 174.214 174.900 -0.052 0.000 1.346 34 G CA -0.438 44.646 45.100 -0.028 0.000 0.887 34 G HN 0.647 nan 8.290 nan 0.000 0.569 35 V N -0.850 119.036 119.914 -0.048 0.000 2.841 35 V HA 0.672 4.793 4.120 0.002 0.000 0.310 35 V C 0.721 176.781 176.094 -0.056 0.000 1.090 35 V CA 0.493 62.675 62.300 -0.197 0.000 0.930 35 V CB 1.461 33.090 31.823 -0.323 0.000 1.014 35 V HN 1.564 nan 8.190 nan 0.000 0.425 36 F N 0.124 120.097 119.950 0.037 0.000 3.006 36 F HA -0.225 4.303 4.527 0.002 0.000 0.289 36 F C 1.103 176.933 175.800 0.049 0.000 0.772 36 F CA 0.960 58.984 58.000 0.040 0.000 1.162 36 F CB -0.743 38.277 39.000 0.033 0.000 1.382 36 F HN 0.675 nan 8.300 nan 0.000 0.406 37 Q N 1.514 121.417 119.800 0.173 0.000 2.349 37 Q HA 0.269 4.610 4.340 0.002 0.000 0.287 37 Q C 0.711 176.798 176.000 0.144 0.000 1.044 37 Q CA 0.870 56.760 55.803 0.146 0.000 0.918 37 Q CB 0.972 29.785 28.738 0.125 0.000 1.242 37 Q HN 0.330 nan 8.270 nan 0.000 0.405 38 T N -0.886 113.743 114.554 0.125 0.000 2.949 38 T HA 0.205 4.556 4.350 0.002 0.000 0.287 38 T C 1.016 175.808 174.700 0.154 0.000 1.034 38 T CA -0.426 61.755 62.100 0.135 0.000 1.018 38 T CB 1.280 70.216 68.868 0.114 0.000 1.135 38 T HN 0.748 nan 8.240 nan 0.000 0.532 39 E N 0.941 121.271 120.200 0.217 0.000 2.110 39 E HA -0.200 4.151 4.350 0.002 0.000 0.193 39 E C 0.813 177.655 176.600 0.402 0.000 0.988 39 E CA 1.503 58.116 56.400 0.355 0.000 0.804 39 E CB -0.580 29.376 29.700 0.425 0.000 0.745 39 E HN 0.699 nan 8.360 nan 0.000 0.458 40 D N 1.304 121.881 120.400 0.295 0.000 2.144 40 D HA -0.136 4.505 4.640 0.002 0.000 0.200 40 D C 1.898 178.272 176.300 0.124 0.000 0.978 40 D CA 1.112 55.268 54.000 0.261 0.000 0.833 40 D CB -0.224 40.682 40.800 0.176 0.000 0.961 40 D HN 0.438 nan 8.370 nan 0.000 0.470 41 E N -0.007 120.213 120.200 0.033 0.000 2.077 41 E HA -0.157 4.194 4.350 0.002 0.000 0.193 41 E C 2.056 178.487 176.600 -0.282 0.000 0.989 41 E CA 0.337 56.642 56.400 -0.158 0.000 0.800 41 E CB 0.006 29.645 29.700 -0.101 0.000 0.746 41 E HN 0.030 nan 8.360 nan 0.000 0.452 42 L N 0.309 121.476 121.223 -0.092 0.000 2.017 42 L HA -0.144 4.197 4.340 0.002 0.000 0.208 42 L C 2.059 178.821 176.870 -0.180 0.000 1.073 42 L CA 1.722 56.458 54.840 -0.173 0.000 0.745 42 L CB -0.847 41.032 42.059 -0.299 0.000 0.894 42 L HN 0.219 nan 8.230 nan 0.000 0.432 43 F N -0.452 119.431 119.950 -0.111 0.000 2.091 43 F HA -0.280 4.248 4.527 0.002 0.000 0.299 43 F C 2.853 178.552 175.800 -0.169 0.000 1.103 43 F CA 1.984 59.905 58.000 -0.133 0.000 1.228 43 F CB -0.784 37.822 39.000 -0.656 0.000 0.984 43 F HN 0.220 nan 8.300 nan 0.000 0.477 44 S N -0.801 114.818 115.700 -0.136 0.000 2.359 44 S HA -0.293 4.179 4.470 0.002 0.000 0.224 44 S C 1.974 176.447 174.600 -0.211 0.000 1.035 44 S CA 1.965 60.038 58.200 -0.213 0.000 1.018 44 S CB -0.732 62.355 63.200 -0.188 0.000 0.876 44 S HN 0.691 nan 8.310 nan 0.000 0.448 45 H N 0.149 119.115 119.070 -0.172 0.000 2.353 45 H HA 0.037 4.594 4.556 0.002 0.000 0.300 45 H C 2.066 177.216 175.328 -0.296 0.000 1.090 45 H CA 1.607 57.536 56.048 -0.198 0.000 1.327 45 H CB -0.067 29.581 29.762 -0.190 0.000 1.383 45 H HN 0.303 nan 8.280 nan 0.000 0.508 46 L N -0.646 120.409 121.223 -0.280 0.000 2.240 46 L HA -0.117 4.224 4.340 0.002 0.000 0.211 46 L C 2.384 178.985 176.870 -0.448 0.000 1.106 46 L CA 0.665 55.239 54.840 -0.443 0.000 0.793 46 L CB -0.296 41.478 42.059 -0.476 0.000 0.927 46 L HN 0.365 nan 8.230 nan 0.000 0.446 47 H N 1.341 120.080 119.070 -0.551 0.000 2.265 47 H HA -0.161 4.397 4.556 0.002 0.000 0.293 47 H C -0.623 174.495 175.328 -0.350 0.000 1.089 47 H CA 2.516 58.227 56.048 -0.560 0.000 1.244 47 H CB -0.872 28.498 29.762 -0.654 0.000 1.355 47 H HN 0.093 nan 8.280 nan 0.000 0.485 48 P HA -0.120 nan 4.420 nan 0.000 0.222 48 P C 1.260 178.430 177.300 -0.217 0.000 1.147 48 P CA 1.257 64.270 63.100 -0.144 0.000 0.790 48 P CB 0.091 31.759 31.700 -0.054 0.000 0.780 49 L N -1.756 119.250 121.223 -0.362 0.000 2.145 49 L HA -0.021 4.321 4.340 0.002 0.000 0.201 49 L C 2.327 178.801 176.870 -0.660 0.000 1.075 49 L CA 0.638 55.165 54.840 -0.522 0.000 0.773 49 L CB -0.891 40.620 42.059 -0.913 0.000 0.936 49 L HN -0.121 nan 8.230 nan 0.000 0.451 50 L N -0.276 120.496 121.223 -0.751 0.000 2.156 50 L HA 0.118 4.459 4.340 0.002 0.000 0.208 50 L C 1.652 178.354 176.870 -0.279 0.000 1.095 50 L CA 1.423 55.923 54.840 -0.566 0.000 0.770 50 L CB -1.392 40.388 42.059 -0.465 0.000 0.914 50 L HN 0.385 nan 8.230 nan 0.000 0.439 51 G N -0.280 108.320 108.800 -0.332 0.000 2.574 51 G HA2 -0.405 3.557 3.960 0.002 0.000 0.286 51 G HA3 -0.405 3.557 3.960 0.002 0.000 0.286 51 G C 0.860 175.637 174.900 -0.205 0.000 1.212 51 G CA 0.413 45.356 45.100 -0.262 0.000 0.979 51 G HN 0.236 nan 8.290 nan 0.000 0.557 52 D N 0.904 121.240 120.400 -0.108 0.000 2.221 52 D HA 0.032 4.673 4.640 0.002 0.000 0.204 52 D C 2.766 179.047 176.300 -0.033 0.000 0.982 52 D CA 1.865 55.829 54.000 -0.060 0.000 0.857 52 D CB -0.677 40.105 40.800 -0.029 0.000 0.934 52 D HN 0.786 nan 8.370 nan 0.000 0.475 53 A N 0.843 123.646 122.820 -0.028 0.000 1.978 53 A HA -0.210 4.111 4.320 0.002 0.000 0.220 53 A C 2.188 179.787 177.584 0.025 0.000 1.170 53 A CA 1.560 53.600 52.037 0.006 0.000 0.636 53 A CB -0.591 18.432 19.000 0.038 0.000 0.810 53 A HN 0.231 nan 8.150 nan 0.000 0.448 54 M N 0.039 119.644 119.600 0.007 0.000 2.149 54 M HA -0.190 4.291 4.480 0.002 0.000 0.261 54 M C 1.849 178.302 176.300 0.255 0.000 1.064 54 M CA 1.751 57.126 55.300 0.124 0.000 1.102 54 M CB -0.170 32.455 32.600 0.043 0.000 1.369 54 M HN 0.415 nan 8.290 nan 0.000 0.408 55 R N -0.147 120.435 120.500 0.138 0.000 2.316 55 R HA -0.047 4.294 4.340 0.002 0.000 0.202 55 R C 0.974 177.353 176.300 0.131 0.000 1.029 55 R CA 0.965 57.148 56.100 0.139 0.000 1.018 55 R CB -0.370 29.973 30.300 0.072 0.000 0.888 55 R HN 0.600 nan 8.270 nan 0.000 0.471 56 E N 0.731 120.991 120.200 0.099 0.000 2.476 56 E HA 0.145 4.497 4.350 0.002 0.000 0.199 56 E C 0.056 176.653 176.600 -0.006 0.000 1.021 56 E CA -0.244 56.176 56.400 0.034 0.000 0.907 56 E CB 0.398 30.095 29.700 -0.005 0.000 0.974 56 E HN 0.211 nan 8.360 nan 0.000 0.489 57 I N 2.518 123.106 120.570 0.030 0.000 2.742 57 I HA -0.100 4.071 4.170 0.002 0.000 0.287 57 I C 1.242 177.309 176.117 -0.084 0.000 1.186 57 I CA 0.438 61.674 61.300 -0.106 0.000 1.417 57 I CB 0.497 38.308 38.000 -0.315 0.000 1.377 57 I HN -0.106 nan 8.210 nan 0.000 0.556 58 K N 4.658 124.945 120.400 -0.189 0.000 2.360 58 K HA 0.333 4.654 4.320 0.002 0.000 0.196 58 K C 0.455 177.039 176.600 -0.028 0.000 1.049 58 K CA 0.049 56.262 56.287 -0.122 0.000 1.049 58 K CB 1.218 33.583 32.500 -0.225 0.000 0.881 58 K HN 0.780 nan 8.250 nan 0.000 0.542 59 G N 0.745 109.528 108.800 -0.028 0.000 2.742 59 G HA2 0.613 4.575 3.960 0.002 0.000 0.296 59 G HA3 0.613 4.575 3.960 0.002 0.000 0.296 59 G C -1.449 173.560 174.900 0.182 0.000 1.436 59 G CA -0.618 44.580 45.100 0.163 0.000 0.928 59 G HN -0.017 nan 8.290 nan 0.000 0.520 60 I N 1.189 121.952 120.570 0.322 0.000 2.447 60 I HA 0.577 4.748 4.170 0.002 0.000 0.287 60 I C 0.493 176.759 176.117 0.249 0.000 1.023 60 I CA -0.706 60.733 61.300 0.232 0.000 1.083 60 I CB 2.351 40.390 38.000 0.065 0.000 1.245 60 I HN 0.621 nan 8.210 nan 0.000 0.434 61 G N 5.213 114.157 108.800 0.240 0.000 2.452 61 G HA2 0.743 4.704 3.960 0.002 0.000 0.324 61 G HA3 0.743 4.704 3.960 0.002 0.000 0.324 61 G C -1.274 173.543 174.900 -0.137 0.000 1.214 61 G CA -0.481 44.593 45.100 -0.042 0.000 0.947 61 G HN 0.331 nan 8.290 nan 0.000 0.478 62 V N 0.381 120.111 119.914 -0.306 0.000 2.733 62 V HA 0.733 4.855 4.120 0.002 0.000 0.306 62 V C -0.080 175.909 176.094 -0.174 0.000 1.084 62 V CA -0.922 61.186 62.300 -0.320 0.000 0.905 62 V CB 1.620 33.032 31.823 -0.684 0.000 1.010 62 V HN 1.212 nan 8.190 nan 0.000 0.424 63 A N 2.751 125.511 122.820 -0.101 0.000 2.303 63 A HA 0.892 5.213 4.320 0.002 0.000 0.320 63 A C -0.223 177.366 177.584 0.008 0.000 1.192 63 A CA -0.447 51.557 52.037 -0.053 0.000 0.821 63 A CB 1.503 20.442 19.000 -0.103 0.000 1.188 63 A HN 0.943 nan 8.150 nan 0.000 0.492 64 S N 1.410 117.159 115.700 0.082 0.000 2.571 64 S HA 0.484 4.955 4.470 0.002 0.000 0.284 64 S C 0.047 174.655 174.600 0.013 0.000 1.128 64 S CA 0.055 58.306 58.200 0.085 0.000 0.970 64 S CB 1.525 64.871 63.200 0.244 0.000 1.039 64 S HN 1.737 nan 8.310 nan 0.000 0.485 65 V N 2.436 122.343 119.914 -0.012 0.000 3.214 65 V HA 0.541 4.663 4.120 0.002 0.000 0.330 65 V C -0.527 175.547 176.094 -0.033 0.000 1.403 65 V CA -0.178 62.102 62.300 -0.034 0.000 1.143 65 V CB 0.490 32.289 31.823 -0.039 0.000 1.098 65 V HN 0.520 nan 8.190 nan 0.000 0.463 66 V N 1.476 121.377 119.914 -0.020 0.000 2.315 66 V HA 0.378 4.499 4.120 0.002 0.000 0.265 66 V C -1.505 174.570 176.094 -0.031 0.000 1.019 66 V CA -1.065 61.218 62.300 -0.027 0.000 0.824 66 V CB 1.054 32.864 31.823 -0.022 0.000 1.072 66 V HN 0.230 nan 8.190 nan 0.000 0.448 67 P HA -0.190 nan 4.420 nan 0.000 0.217 67 P C 1.876 179.137 177.300 -0.064 0.000 1.148 67 P CA 1.975 65.022 63.100 -0.087 0.000 0.834 67 P CB 0.080 31.724 31.700 -0.094 0.000 0.783 68 T N -3.775 110.751 114.554 -0.046 0.000 2.915 68 T HA -0.143 4.209 4.350 0.002 0.000 0.269 68 T C 1.718 176.419 174.700 0.001 0.000 1.071 68 T CA 0.900 62.981 62.100 -0.032 0.000 1.132 68 T CB -0.711 68.124 68.868 -0.055 0.000 0.878 68 T HN 0.069 nan 8.240 nan 0.000 0.479 69 Q N 0.963 120.773 119.800 0.016 0.000 2.378 69 Q HA 0.100 4.442 4.340 0.002 0.000 0.205 69 Q C 1.789 177.871 176.000 0.138 0.000 0.954 69 Q CA 0.511 56.356 55.803 0.071 0.000 0.901 69 Q CB -0.347 28.434 28.738 0.072 0.000 0.981 69 Q HN 0.567 nan 8.270 nan 0.000 0.483 70 N N -0.014 118.744 118.700 0.098 0.000 2.188 70 N HA -0.105 4.636 4.740 0.002 0.000 0.184 70 N C 1.712 177.352 175.510 0.215 0.000 1.018 70 N CA 1.349 54.494 53.050 0.159 0.000 0.858 70 N CB -0.525 37.791 38.487 -0.286 0.000 0.989 70 N HN 0.145 nan 8.380 nan 0.000 0.426 71 T N 0.576 115.194 114.554 0.107 0.000 2.833 71 T HA -0.039 4.313 4.350 0.002 0.000 0.269 71 T C 1.862 176.673 174.700 0.185 0.000 1.054 71 T CA 0.733 62.909 62.100 0.126 0.000 1.135 71 T CB -0.131 68.779 68.868 0.070 0.000 0.869 71 T HN -0.063 nan 8.240 nan 0.000 0.466 72 V N 1.868 121.897 119.914 0.191 0.000 2.358 72 V HA -0.088 4.033 4.120 0.002 0.000 0.246 72 V C 2.532 178.802 176.094 0.293 0.000 1.047 72 V CA 1.149 63.578 62.300 0.215 0.000 1.035 72 V CB -0.463 31.466 31.823 0.176 0.000 0.658 72 V HN 0.487 nan 8.190 nan 0.000 0.452 73 I N 0.179 120.944 120.570 0.326 0.000 2.252 73 I HA -0.183 3.988 4.170 0.002 0.000 0.245 73 I C 2.551 178.925 176.117 0.429 0.000 1.102 73 I CA 1.615 63.142 61.300 0.378 0.000 1.385 73 I CB -0.996 37.213 38.000 0.349 0.000 1.064 73 I HN 0.400 nan 8.210 nan 0.000 0.414 74 E N 1.515 121.981 120.200 0.442 0.000 2.038 74 E HA -0.206 4.145 4.350 0.002 0.000 0.195 74 E C 2.379 179.149 176.600 0.284 0.000 1.000 74 E CA 1.509 58.138 56.400 0.382 0.000 0.803 74 E CB -0.058 29.858 29.700 0.359 0.000 0.750 74 E HN 0.280 nan 8.360 nan 0.000 0.448 75 R N -0.770 119.883 120.500 0.255 0.000 2.091 75 R HA -0.160 4.182 4.340 0.002 0.000 0.238 75 R C 2.419 178.866 176.300 0.245 0.000 1.136 75 R CA 1.445 57.664 56.100 0.199 0.000 0.959 75 R CB -0.599 29.804 30.300 0.172 0.000 0.856 75 R HN 0.278 nan 8.270 nan 0.000 0.437 76 F N 1.649 121.730 119.950 0.219 0.000 2.102 76 F HA -0.199 4.330 4.527 0.002 0.000 0.298 76 F C 2.221 178.237 175.800 0.360 0.000 1.105 76 F CA 1.681 59.880 58.000 0.331 0.000 1.239 76 F CB -0.263 38.933 39.000 0.327 0.000 0.991 76 F HN -0.145 nan 8.300 nan 0.000 0.474 77 S N 0.464 116.363 115.700 0.332 0.000 2.359 77 S HA -0.232 4.239 4.470 0.002 0.000 0.224 77 S C 1.893 176.553 174.600 0.100 0.000 1.035 77 S CA 1.452 59.785 58.200 0.221 0.000 1.018 77 S CB -0.487 62.850 63.200 0.228 0.000 0.876 77 S HN 0.502 nan 8.310 nan 0.000 0.448 78 Q N 0.945 120.782 119.800 0.061 0.000 2.079 78 Q HA -0.053 4.289 4.340 0.002 0.000 0.200 78 Q C 2.273 178.123 176.000 -0.250 0.000 0.974 78 Q CA 1.148 56.934 55.803 -0.028 0.000 0.840 78 Q CB -0.322 28.429 28.738 0.022 0.000 0.898 78 Q HN 0.550 nan 8.270 nan 0.000 0.430 79 K N -0.222 119.994 120.400 -0.307 0.000 2.025 79 K HA -0.135 4.186 4.320 0.002 0.000 0.207 79 K C 1.517 177.530 176.600 -0.979 0.000 1.049 79 K CA 1.173 57.087 56.287 -0.622 0.000 0.933 79 K CB 0.013 32.106 32.500 -0.680 0.000 0.714 79 K HN 0.088 nan 8.250 nan 0.000 0.438 80 Y N -1.598 118.300 120.300 -0.670 0.000 2.497 80 Y HA 0.145 4.697 4.550 0.002 0.000 0.265 80 Y C 0.748 175.903 175.900 -1.242 0.000 1.111 80 Y CA 0.241 57.744 58.100 -0.995 0.000 1.288 80 Y CB 0.603 38.375 38.460 -1.147 0.000 1.082 80 Y HN 0.007 nan 8.280 nan 0.000 0.536 81 F N -2.639 117.110 119.950 -0.334 0.000 2.798 81 F HA 0.251 4.780 4.527 0.002 0.000 0.328 81 F C 0.243 176.010 175.800 -0.054 0.000 1.098 81 F CA -0.344 57.571 58.000 -0.141 0.000 1.172 81 F CB 0.115 39.076 39.000 -0.066 0.000 1.072 81 F HN 0.000 nan 8.300 nan 0.000 0.555 82 H N 0.891 119.990 119.070 0.048 0.000 2.862 82 H HA -0.144 4.413 4.556 0.002 0.000 0.290 82 H C -0.022 175.354 175.328 0.080 0.000 1.211 82 H CA 1.193 57.259 56.048 0.031 0.000 1.140 82 H CB -2.103 27.660 29.762 0.002 0.000 1.341 82 H HN 0.431 nan 8.280 nan 0.000 0.392 83 I N -2.522 118.147 120.570 0.164 0.000 2.994 83 I HA 0.591 4.763 4.170 0.002 0.000 0.306 83 I C 0.323 176.525 176.117 0.141 0.000 1.195 83 I CA -1.078 60.315 61.300 0.156 0.000 1.001 83 I CB 2.520 40.621 38.000 0.168 0.000 1.244 83 I HN 0.041 nan 8.210 nan 0.000 0.437 84 S N 2.395 118.177 115.700 0.136 0.000 2.585 84 S HA 0.681 5.152 4.470 0.002 0.000 0.277 84 S C -2.509 172.157 174.600 0.110 0.000 1.241 84 S CA -1.115 57.173 58.200 0.147 0.000 1.041 84 S CB 0.782 64.078 63.200 0.161 0.000 0.987 84 S HN 0.597 nan 8.310 nan 0.000 0.512 85 P HA 0.418 nan 4.420 nan 0.000 0.276 85 P C -0.809 176.355 177.300 -0.227 0.000 1.252 85 P CA -0.650 62.357 63.100 -0.155 0.000 0.802 85 P CB 0.382 31.816 31.700 -0.444 0.000 1.035 86 I N 0.872 121.284 120.570 -0.264 0.000 2.331 86 I HA 0.259 4.430 4.170 0.002 0.000 0.292 86 I C -0.247 175.695 176.117 -0.293 0.000 0.998 86 I CA -0.472 60.722 61.300 -0.176 0.000 1.267 86 I CB 0.631 38.514 38.000 -0.195 0.000 1.386 86 I HN 0.243 nan 8.210 nan 0.000 0.476 87 W N 5.675 126.989 121.300 0.024 0.000 2.349 87 W HA 0.457 5.118 4.660 0.001 0.000 0.309 87 W C -0.324 176.079 176.519 -0.193 0.000 1.083 87 W CA -0.757 56.556 57.345 -0.054 0.000 1.224 87 W CB 1.074 30.510 29.460 -0.041 0.000 1.256 87 W HN 0.098 nan 8.180 nan 0.000 0.461 88 V N 4.497 124.278 119.914 -0.222 0.000 2.540 88 V HA 0.058 4.179 4.120 0.002 0.000 0.297 88 V C 0.250 176.008 176.094 -0.560 0.000 1.024 88 V CA -0.025 61.772 62.300 -0.839 0.000 1.105 88 V CB 0.231 31.659 31.823 -0.658 0.000 0.938 88 V HN 0.502 nan 8.190 nan 0.000 0.482 89 K N 3.264 123.222 120.400 -0.737 0.000 2.527 89 K HA 0.727 5.049 4.320 0.002 0.000 0.260 89 K C -0.587 175.822 176.600 -0.319 0.000 0.937 89 K CA -0.566 55.527 56.287 -0.323 0.000 0.826 89 K CB 1.975 34.433 32.500 -0.069 0.000 1.359 89 K HN 0.752 nan 8.250 nan 0.000 0.434 90 A N 3.455 126.000 122.820 -0.458 0.000 2.454 90 A HA 0.368 4.690 4.320 0.002 0.000 0.260 90 A C -0.766 176.609 177.584 -0.347 0.000 1.106 90 A CA 0.182 51.761 52.037 -0.763 0.000 0.780 90 A CB -0.082 18.069 19.000 -1.415 0.000 1.044 90 A HN 0.738 nan 8.150 nan 0.000 0.498 91 K N 2.257 122.640 120.400 -0.028 0.000 2.532 91 K HA 0.344 4.665 4.320 0.002 0.000 0.265 91 K C -1.064 175.746 176.600 0.350 0.000 0.948 91 K CA -0.795 55.577 56.287 0.143 0.000 0.842 91 K CB 1.148 33.746 32.500 0.164 0.000 1.392 91 K HN 0.617 nan 8.250 nan 0.000 0.436 92 N N -0.088 118.762 118.700 0.250 0.000 2.454 92 N HA 0.332 5.073 4.740 0.002 0.000 0.254 92 N C 0.180 175.790 175.510 0.167 0.000 1.228 92 N CA 1.371 54.562 53.050 0.236 0.000 0.900 92 N CB 0.926 39.500 38.487 0.145 0.000 1.089 92 N HN 0.863 nan 8.380 nan 0.000 0.449 93 G N -0.158 108.717 108.800 0.126 0.000 2.104 93 G HA2 -0.217 3.745 3.960 0.002 0.000 0.055 93 G HA3 -0.217 3.745 3.960 0.002 0.000 0.055 93 G C 0.924 175.840 174.900 0.027 0.000 0.815 93 G CA -0.043 45.096 45.100 0.066 0.000 1.125 93 G HN 0.724 nan 8.290 nan 0.000 0.379 94 C N 0.729 120.042 119.300 0.022 0.000 2.448 94 C HA 0.581 5.043 4.460 0.002 0.000 0.280 94 C C 1.056 176.003 174.990 -0.072 0.000 1.398 94 C CA 0.476 59.483 59.018 -0.018 0.000 1.774 94 C CB -1.089 26.642 27.740 -0.014 0.000 1.888 94 C HN 0.524 nan 8.230 nan 0.000 0.519 95 V N 2.184 122.026 119.914 -0.119 0.000 2.555 95 V HA 0.451 4.572 4.120 0.002 0.000 0.302 95 V C -0.632 175.165 176.094 -0.494 0.000 1.038 95 V CA -0.429 61.631 62.300 -0.400 0.000 0.887 95 V CB 1.809 33.197 31.823 -0.725 0.000 0.991 95 V HN 0.230 nan 8.190 nan 0.000 0.434 96 K N 2.878 123.014 120.400 -0.440 0.000 2.156 96 K HA 0.372 4.693 4.320 0.002 0.000 0.271 96 K C -1.211 175.158 176.600 -0.385 0.000 0.995 96 K CA -0.181 55.944 56.287 -0.270 0.000 0.890 96 K CB 1.466 33.904 32.500 -0.103 0.000 1.073 96 K HN 0.662 nan 8.250 nan 0.000 0.454 97 W N 2.239 123.603 121.300 0.106 0.000 2.351 97 W HA 0.208 4.869 4.660 0.001 0.000 0.320 97 W C 0.697 177.289 176.519 0.121 0.000 0.947 97 W CA -0.648 56.794 57.345 0.161 0.000 1.565 97 W CB 0.277 29.816 29.460 0.131 0.000 1.409 97 W HN 0.439 nan 8.180 nan 0.000 0.399 98 N N 3.138 121.963 118.700 0.209 0.000 3.259 98 N HA 0.126 4.867 4.740 0.002 0.000 0.308 98 N C -0.767 174.785 175.510 0.071 0.000 1.334 98 N CA -0.030 53.079 53.050 0.098 0.000 1.202 98 N CB -0.126 38.370 38.487 0.015 0.000 1.485 98 N HN 0.166 nan 8.380 nan 0.000 0.549 99 V N -2.494 117.506 119.914 0.144 0.000 3.141 99 V HA 0.492 4.613 4.120 0.002 0.000 0.312 99 V C 1.166 177.321 176.094 0.100 0.000 1.157 99 V CA -0.973 61.390 62.300 0.104 0.000 1.041 99 V CB 1.680 33.599 31.823 0.159 0.000 1.071 99 V HN -0.034 nan 8.190 nan 0.000 0.441 100 K N 0.455 120.896 120.400 0.068 0.000 2.032 100 K HA -0.054 4.267 4.320 0.002 0.000 0.209 100 K C 0.480 177.110 176.600 0.049 0.000 1.048 100 K CA 2.042 58.359 56.287 0.050 0.000 0.927 100 K CB -0.105 32.415 32.500 0.034 0.000 0.712 100 K HN 0.701 nan 8.250 nan 0.000 0.441 101 N N -0.288 118.443 118.700 0.052 0.000 2.690 101 N HA 0.170 4.911 4.740 0.002 0.000 0.255 101 N C -2.508 173.012 175.510 0.017 0.000 1.195 101 N CA -1.920 51.147 53.050 0.027 0.000 0.790 101 N CB 1.400 39.891 38.487 0.007 0.000 1.216 101 N HN -0.250 nan 8.380 nan 0.000 0.528 102 P HA -0.158 nan 4.420 nan 0.000 0.216 102 P C 1.260 178.444 177.300 -0.193 0.000 1.150 102 P CA 1.304 64.364 63.100 -0.066 0.000 0.843 102 P CB 0.247 31.898 31.700 -0.082 0.000 0.787 103 S N -0.951 114.664 115.700 -0.143 0.000 2.507 103 S HA -0.109 4.362 4.470 0.002 0.000 0.235 103 S C 1.622 176.143 174.600 -0.132 0.000 0.988 103 S CA 0.814 58.920 58.200 -0.156 0.000 0.944 103 S CB -0.891 62.244 63.200 -0.108 0.000 0.762 103 S HN 0.255 nan 8.310 nan 0.000 0.526 104 E N 0.580 120.724 120.200 -0.095 0.000 2.442 104 E HA 0.161 4.513 4.350 0.002 0.000 0.195 104 E C 0.326 176.878 176.600 -0.080 0.000 1.030 104 E CA -0.011 56.346 56.400 -0.072 0.000 0.869 104 E CB 0.453 30.131 29.700 -0.036 0.000 0.857 104 E HN 0.435 nan 8.360 nan 0.000 0.505 105 V N 1.667 121.514 119.914 -0.111 0.000 2.521 105 V HA 0.230 4.352 4.120 0.002 0.000 0.286 105 V C 0.497 176.491 176.094 -0.167 0.000 1.034 105 V CA -0.123 62.104 62.300 -0.123 0.000 1.045 105 V CB 0.585 32.311 31.823 -0.163 0.000 0.974 105 V HN 0.167 nan 8.190 nan 0.000 0.480 106 G N 4.926 113.655 108.800 -0.118 0.000 2.391 106 G HA2 0.318 4.279 3.960 0.002 0.000 0.234 106 G HA3 0.318 4.279 3.960 0.002 0.000 0.234 106 G C 1.027 175.838 174.900 -0.149 0.000 1.284 106 G CA 0.105 45.137 45.100 -0.113 0.000 0.873 106 G HN 1.570 nan 8.290 nan 0.000 0.549 107 A N 1.853 124.588 122.820 -0.142 0.000 2.019 107 A HA -0.088 4.233 4.320 0.002 0.000 0.219 107 A C 2.112 179.611 177.584 -0.142 0.000 1.164 107 A CA 1.992 53.927 52.037 -0.170 0.000 0.644 107 A CB -0.249 18.671 19.000 -0.133 0.000 0.805 107 A HN 0.751 nan 8.150 nan 0.000 0.449 108 D N 0.136 120.475 120.400 -0.101 0.000 2.097 108 D HA -0.208 4.434 4.640 0.002 0.000 0.197 108 D C 1.883 178.142 176.300 -0.069 0.000 0.984 108 D CA 1.409 55.363 54.000 -0.078 0.000 0.826 108 D CB -0.651 40.114 40.800 -0.060 0.000 0.973 108 D HN 0.510 nan 8.370 nan 0.000 0.460 109 R N 0.477 120.928 120.500 -0.081 0.000 2.092 109 R HA 0.016 4.357 4.340 0.002 0.000 0.231 109 R C 2.643 178.893 176.300 -0.084 0.000 1.119 109 R CA 0.793 56.846 56.100 -0.077 0.000 0.970 109 R CB -0.377 29.869 30.300 -0.089 0.000 0.864 109 R HN 0.103 nan 8.270 nan 0.000 0.440 110 V N 1.359 121.192 119.914 -0.134 0.000 2.287 110 V HA -0.285 3.836 4.120 0.002 0.000 0.248 110 V C 2.510 178.640 176.094 0.059 0.000 1.053 110 V CA 2.098 64.357 62.300 -0.069 0.000 1.027 110 V CB -0.820 30.823 31.823 -0.300 0.000 0.646 110 V HN 0.414 nan 8.190 nan 0.000 0.447 111 A N 0.344 123.147 122.820 -0.028 0.000 1.908 111 A HA -0.248 4.073 4.320 0.002 0.000 0.218 111 A C 2.069 179.703 177.584 0.083 0.000 1.181 111 A CA 2.123 54.170 52.037 0.017 0.000 0.627 111 A CB -0.720 18.257 19.000 -0.039 0.000 0.818 111 A HN 0.599 nan 8.150 nan 0.000 0.445 112 N N 0.188 118.923 118.700 0.058 0.000 2.069 112 N HA -0.130 4.611 4.740 0.002 0.000 0.191 112 N C 1.700 177.306 175.510 0.161 0.000 1.031 112 N CA 1.680 54.786 53.050 0.093 0.000 0.852 112 N CB -0.692 37.822 38.487 0.046 0.000 1.018 112 N HN 0.266 nan 8.380 nan 0.000 0.423 113 V N 0.737 120.735 119.914 0.139 0.000 2.343 113 V HA -0.152 3.969 4.120 0.002 0.000 0.247 113 V C 2.442 178.650 176.094 0.189 0.000 1.051 113 V CA 1.054 63.444 62.300 0.150 0.000 1.036 113 V CB -0.506 31.361 31.823 0.073 0.000 0.654 113 V HN 0.059 nan 8.190 nan 0.000 0.451 114 V N 0.391 120.431 119.914 0.210 0.000 2.255 114 V HA -0.299 3.823 4.120 0.002 0.000 0.247 114 V C 2.731 178.922 176.094 0.162 0.000 1.051 114 V CA 2.253 64.674 62.300 0.202 0.000 1.018 114 V CB -1.147 30.846 31.823 0.284 0.000 0.641 114 V HN 0.570 nan 8.190 nan 0.000 0.445 115 A N -0.836 122.110 122.820 0.210 0.000 1.902 115 A HA -0.240 4.082 4.320 0.002 0.000 0.217 115 A C 2.107 179.772 177.584 0.136 0.000 1.181 115 A CA 2.022 54.186 52.037 0.211 0.000 0.623 115 A CB -0.719 18.424 19.000 0.239 0.000 0.818 115 A HN 0.517 nan 8.150 nan 0.000 0.443 116 F N 0.645 120.668 119.950 0.121 0.000 2.069 116 F HA -0.176 4.352 4.527 0.002 0.000 0.298 116 F C 2.303 178.150 175.800 0.078 0.000 1.113 116 F CA 2.170 60.279 58.000 0.181 0.000 1.214 116 F CB -0.344 38.742 39.000 0.143 0.000 0.978 116 F HN 0.028 nan 8.300 nan 0.000 0.474 117 V N 0.666 120.653 119.914 0.121 0.000 2.515 117 V HA -0.257 3.864 4.120 0.002 0.000 0.250 117 V C 2.439 178.449 176.094 -0.140 0.000 1.058 117 V CA 1.717 64.020 62.300 0.004 0.000 1.064 117 V CB -0.618 31.229 31.823 0.041 0.000 0.675 117 V HN 0.244 nan 8.190 nan 0.000 0.461 118 K N 0.100 120.389 120.400 -0.184 0.000 2.062 118 K HA -0.085 4.236 4.320 0.002 0.000 0.205 118 K C 1.910 178.301 176.600 -0.348 0.000 1.051 118 K CA 1.391 57.493 56.287 -0.308 0.000 0.941 118 K CB -0.084 32.072 32.500 -0.573 0.000 0.719 118 K HN 0.588 nan 8.250 nan 0.000 0.440 119 E N -1.518 118.419 120.200 -0.438 0.000 2.413 119 E HA 0.039 4.390 4.350 0.002 0.000 0.203 119 E C 1.073 177.238 176.600 -0.726 0.000 0.957 119 E CA 0.302 56.335 56.400 -0.613 0.000 0.950 119 E CB 0.383 29.572 29.700 -0.852 0.000 0.957 119 E HN 0.343 nan 8.360 nan 0.000 0.497 120 Y N -0.018 120.002 120.300 -0.466 0.000 2.423 120 Y HA 0.348 4.900 4.550 0.003 0.000 0.257 120 Y C 0.956 176.481 175.900 -0.623 0.000 1.087 120 Y CA -0.055 57.681 58.100 -0.608 0.000 1.258 120 Y CB 2.023 39.963 38.460 -0.867 0.000 1.237 120 Y HN 0.054 nan 8.280 nan 0.000 0.517 121 G N 0.410 108.938 108.800 -0.453 0.000 2.347 121 G HA2 -0.093 3.868 3.960 0.002 0.000 0.341 121 G HA3 -0.093 3.868 3.960 0.002 0.000 0.341 121 G C -0.368 174.531 174.900 -0.001 0.000 1.287 121 G CA -0.783 44.213 45.100 -0.173 0.000 0.984 121 G HN -0.031 nan 8.290 nan 0.000 0.526 122 K N -0.136 120.318 120.400 0.090 0.000 2.400 122 K HA 0.108 4.429 4.320 0.002 0.000 0.194 122 K C 0.238 176.950 176.600 0.187 0.000 1.033 122 K CA 0.348 56.708 56.287 0.122 0.000 1.021 122 K CB 0.013 32.543 32.500 0.050 0.000 0.808 122 K HN 0.357 nan 8.250 nan 0.000 0.505 123 N N 0.299 119.165 118.700 0.277 0.000 2.410 123 N HA 0.348 5.089 4.740 0.002 0.000 0.287 123 N C -0.718 174.945 175.510 0.254 0.000 1.044 123 N CA -0.199 52.964 53.050 0.189 0.000 0.881 123 N CB 2.286 40.840 38.487 0.111 0.000 1.405 123 N HN 0.109 nan 8.380 nan 0.000 0.490 124 G N 0.780 109.543 108.800 -0.061 0.000 2.466 124 G HA2 0.458 4.420 3.960 0.002 0.000 0.291 124 G HA3 0.458 4.420 3.960 0.002 0.000 0.291 124 G C -1.711 172.923 174.900 -0.443 0.000 1.460 124 G CA -0.628 44.279 45.100 -0.322 0.000 0.791 124 G HN 0.365 nan 8.290 nan 0.000 0.505 125 I N 0.714 121.082 120.570 -0.336 0.000 2.418 125 I HA 0.437 4.608 4.170 0.002 0.000 0.287 125 I C -0.523 175.457 176.117 -0.228 0.000 1.008 125 I CA -0.672 60.487 61.300 -0.235 0.000 1.104 125 I CB 1.898 39.832 38.000 -0.111 0.000 1.264 125 I HN 0.238 nan 8.210 nan 0.000 0.438 126 I N 7.229 127.678 120.570 -0.202 0.000 2.339 126 I HA 0.420 4.591 4.170 0.002 0.000 0.290 126 I C -0.391 175.690 176.117 -0.060 0.000 0.994 126 I CA -0.359 60.863 61.300 -0.130 0.000 1.191 126 I CB 1.349 39.281 38.000 -0.113 0.000 1.343 126 I HN 0.363 nan 8.210 nan 0.000 0.458 127 I N 5.433 125.979 120.570 -0.039 0.000 2.330 127 I HA 0.269 4.441 4.170 0.002 0.000 0.289 127 I C -0.627 175.479 176.117 -0.019 0.000 1.001 127 I CA -0.274 61.013 61.300 -0.023 0.000 1.193 127 I CB 1.326 39.319 38.000 -0.012 0.000 1.345 127 I HN 0.497 nan 8.210 nan 0.000 0.461 128 D N 8.223 128.612 120.400 -0.018 0.000 2.453 128 D HA 0.358 5.000 4.640 0.002 0.000 0.238 128 D C -0.680 175.613 176.300 -0.011 0.000 1.088 128 D CA -0.431 53.559 54.000 -0.017 0.000 0.854 128 D CB 1.164 41.952 40.800 -0.020 0.000 1.076 128 D HN 0.365 nan 8.370 nan 0.000 0.533 129 M N 3.340 122.949 119.600 0.015 0.000 2.435 129 M HA 0.404 4.886 4.480 0.002 0.000 0.344 129 M C 0.712 177.041 176.300 0.048 0.000 1.329 129 M CA -0.350 54.970 55.300 0.034 0.000 1.320 129 M CB 1.393 34.077 32.600 0.140 0.000 1.309 129 M HN 0.375 nan 8.290 nan 0.000 0.451 130 G N 0.604 109.414 108.800 0.017 0.000 3.234 130 G HA2 0.271 4.232 3.960 0.002 0.000 0.159 130 G HA3 0.271 4.232 3.960 0.002 0.000 0.159 130 G C 0.601 175.529 174.900 0.046 0.000 1.175 130 G CA -0.220 44.899 45.100 0.032 0.000 0.900 130 G HN 0.402 nan 8.290 nan 0.000 0.621 131 T N 1.140 115.723 114.554 0.048 0.000 2.665 131 T HA 0.125 4.476 4.350 0.002 0.000 0.268 131 T C 1.209 175.929 174.700 0.032 0.000 1.035 131 T CA 1.612 63.749 62.100 0.062 0.000 1.151 131 T CB -0.381 68.514 68.868 0.046 0.000 0.862 131 T HN 0.773 nan 8.240 nan 0.000 0.438 132 A N 0.835 123.655 122.820 0.001 0.000 2.311 132 A HA 0.619 4.941 4.320 0.002 0.000 0.334 132 A C 0.024 177.576 177.584 -0.053 0.000 1.139 132 A CA -0.608 51.412 52.037 -0.028 0.000 0.830 132 A CB 0.909 19.895 19.000 -0.023 0.000 1.234 132 A HN 0.192 nan 8.150 nan 0.000 0.483 133 T N 1.769 116.265 114.554 -0.097 0.000 2.767 133 T HA 0.567 4.918 4.350 0.002 0.000 0.288 133 T C -0.224 174.435 174.700 -0.068 0.000 0.963 133 T CA 0.200 62.232 62.100 -0.114 0.000 1.019 133 T CB 0.838 69.570 68.868 -0.227 0.000 0.923 133 T HN 0.605 nan 8.240 nan 0.000 0.468 134 T N 2.787 117.314 114.554 -0.044 0.000 2.876 134 T HA 0.586 4.938 4.350 0.002 0.000 0.289 134 T C -0.668 174.024 174.700 -0.014 0.000 1.014 134 T CA -0.498 61.590 62.100 -0.019 0.000 0.986 134 T CB 1.400 70.263 68.868 -0.009 0.000 1.021 134 T HN 0.313 nan 8.240 nan 0.000 0.458 135 V N 3.471 123.385 119.914 -0.002 0.000 2.495 135 V HA 0.558 4.679 4.120 0.002 0.000 0.298 135 V C -0.759 175.348 176.094 0.022 0.000 1.031 135 V CA -0.807 61.490 62.300 -0.004 0.000 0.871 135 V CB 1.960 33.776 31.823 -0.012 0.000 0.988 135 V HN 0.838 nan 8.190 nan 0.000 0.432 136 D N 3.281 123.691 120.400 0.016 0.000 2.780 136 D HA 0.498 5.140 4.640 0.002 0.000 0.242 136 D C -1.202 175.088 176.300 -0.017 0.000 1.135 136 D CA -0.385 53.672 54.000 0.095 0.000 0.859 136 D CB 3.044 43.954 40.800 0.184 0.000 1.530 136 D HN 0.383 nan 8.370 nan 0.000 0.493 137 L N 2.459 123.641 121.223 -0.068 0.000 2.313 137 L HA 0.474 4.815 4.340 0.002 0.000 0.283 137 L C -1.382 175.366 176.870 -0.202 0.000 1.013 137 L CA -0.543 54.169 54.840 -0.213 0.000 0.816 137 L CB 1.620 43.483 42.059 -0.326 0.000 1.236 137 L HN 0.112 nan 8.230 nan 0.000 0.419 138 V N 5.935 125.721 119.914 -0.214 0.000 2.409 138 V HA 0.581 4.702 4.120 0.002 0.000 0.291 138 V C -0.609 175.393 176.094 -0.154 0.000 1.020 138 V CA -0.628 61.584 62.300 -0.147 0.000 0.848 138 V CB 1.774 33.536 31.823 -0.102 0.000 0.990 138 V HN 0.517 nan 8.190 nan 0.000 0.430 139 V N 4.255 124.081 119.914 -0.147 0.000 2.483 139 V HA 0.460 4.582 4.120 0.002 0.000 0.297 139 V C 0.443 176.513 176.094 -0.040 0.000 1.027 139 V CA -0.779 61.459 62.300 -0.103 0.000 0.855 139 V CB 1.334 33.062 31.823 -0.159 0.000 0.995 139 V HN 1.000 nan 8.190 nan 0.000 0.424 140 N N 3.951 122.652 118.700 0.001 0.000 2.725 140 N HA -0.201 4.541 4.740 0.002 0.000 0.251 140 N C 1.104 176.606 175.510 -0.014 0.000 1.031 140 N CA 1.703 54.757 53.050 0.007 0.000 0.720 140 N CB -0.880 37.612 38.487 0.010 0.000 0.930 140 N HN 1.637 nan 8.380 nan 0.000 0.543 141 G N -1.602 107.192 108.800 -0.011 0.000 2.187 141 G HA2 -0.305 3.656 3.960 0.002 0.000 0.261 141 G HA3 -0.305 3.656 3.960 0.002 0.000 0.261 141 G C 0.042 174.872 174.900 -0.116 0.000 1.000 141 G CA 0.793 45.866 45.100 -0.046 0.000 0.718 141 G HN 1.089 nan 8.290 nan 0.000 0.519 142 S N -0.661 114.976 115.700 -0.105 0.000 2.451 142 S HA 0.585 5.057 4.470 0.002 0.000 0.301 142 S C -0.177 174.348 174.600 -0.125 0.000 1.116 142 S CA -0.781 57.338 58.200 -0.134 0.000 1.093 142 S CB 0.749 63.900 63.200 -0.082 0.000 1.017 142 S HN 0.825 nan 8.310 nan 0.000 0.482 143 Y N 4.140 124.263 120.300 -0.294 0.000 2.402 143 Y HA 0.340 4.891 4.550 0.002 0.000 0.333 143 Y C 0.979 176.839 175.900 -0.067 0.000 1.076 143 Y CA -0.035 57.955 58.100 -0.183 0.000 1.299 143 Y CB 0.764 39.136 38.460 -0.145 0.000 1.197 143 Y HN 0.724 nan 8.280 nan 0.000 0.517 144 E N 3.968 123.756 120.200 -0.687 0.000 2.473 144 E HA 0.300 4.652 4.350 0.002 0.000 0.204 144 E C 0.835 177.061 176.600 -0.624 0.000 0.994 144 E CA 0.695 56.786 56.400 -0.516 0.000 0.945 144 E CB 0.622 30.090 29.700 -0.387 0.000 0.990 144 E HN 0.973 nan 8.360 nan 0.000 0.493 145 G N -0.454 107.669 108.800 -1.128 0.000 2.318 145 G HA2 0.268 4.229 3.960 0.002 0.000 0.367 145 G HA3 0.268 4.229 3.960 0.002 0.000 0.367 145 G C 0.008 174.735 174.900 -0.288 0.000 1.260 145 G CA -0.232 44.501 45.100 -0.611 0.000 1.055 145 G HN 0.485 nan 8.290 nan 0.000 0.484 146 G N -1.763 106.987 108.800 -0.082 0.000 2.393 146 G HA2 0.880 4.842 3.960 0.002 0.000 0.264 146 G HA3 0.880 4.842 3.960 0.002 0.000 0.264 146 G C -0.763 174.141 174.900 0.006 0.000 1.221 146 G CA 1.208 46.301 45.100 -0.012 0.000 0.912 146 G HN 2.513 nan 8.290 nan 0.000 0.483 147 A N -0.838 121.991 122.820 0.015 0.000 2.539 147 A HA 0.847 5.168 4.320 0.002 0.000 0.296 147 A C -1.314 176.274 177.584 0.006 0.000 1.073 147 A CA -0.525 51.516 52.037 0.007 0.000 0.700 147 A CB 1.331 20.330 19.000 -0.001 0.000 1.296 147 A HN 0.930 nan 8.150 nan 0.000 0.405 148 I N 2.298 122.868 120.570 -0.001 0.000 2.498 148 I HA 0.502 4.674 4.170 0.002 0.000 0.290 148 I C -1.277 174.826 176.117 -0.023 0.000 1.032 148 I CA -0.771 60.522 61.300 -0.011 0.000 1.073 148 I CB 1.831 39.828 38.000 -0.004 0.000 1.251 148 I HN 0.469 nan 8.210 nan 0.000 0.426 149 L N 5.663 126.861 121.223 -0.043 0.000 2.327 149 L HA 0.764 5.105 4.340 0.002 0.000 0.258 149 L C -2.761 174.067 176.870 -0.069 0.000 1.024 149 L CA -3.072 51.736 54.840 -0.053 0.000 0.825 149 L CB -0.200 41.817 42.059 -0.070 0.000 1.386 149 L HN 0.194 nan 8.230 nan 0.000 0.417 150 P HA 0.261 nan 4.420 nan 0.000 0.268 150 P C 0.133 177.359 177.300 -0.125 0.000 1.205 150 P CA 0.095 63.159 63.100 -0.060 0.000 0.771 150 P CB 0.456 32.135 31.700 -0.036 0.000 0.858 151 G N 0.931 109.672 108.800 -0.099 0.000 2.616 151 G HA2 0.163 4.125 3.960 0.002 0.000 0.268 151 G HA3 0.163 4.125 3.960 0.002 0.000 0.268 151 G C 0.373 175.210 174.900 -0.104 0.000 1.213 151 G CA -0.513 44.486 45.100 -0.168 0.000 0.926 151 G HN 0.348 nan 8.290 nan 0.000 0.523 152 F N -0.805 119.195 119.950 0.082 0.000 2.102 152 F HA -0.020 4.509 4.527 0.002 0.000 0.298 152 F C 2.199 178.064 175.800 0.108 0.000 1.105 152 F CA 1.436 59.483 58.000 0.079 0.000 1.239 152 F CB -0.327 38.718 39.000 0.074 0.000 0.991 152 F HN 0.425 nan 8.300 nan 0.000 0.474 153 F N 0.467 120.554 119.950 0.228 0.000 2.171 153 F HA -0.230 4.298 4.527 0.002 0.000 0.300 153 F C 2.469 178.353 175.800 0.139 0.000 1.090 153 F CA 1.429 59.522 58.000 0.154 0.000 1.293 153 F CB -0.442 38.625 39.000 0.112 0.000 1.013 153 F HN -0.058 nan 8.300 nan 0.000 0.486 154 M N -0.431 119.230 119.600 0.101 0.000 2.149 154 M HA -0.278 4.203 4.480 0.002 0.000 0.261 154 M C 2.109 178.388 176.300 -0.034 0.000 1.064 154 M CA 1.887 57.194 55.300 0.013 0.000 1.102 154 M CB -0.177 32.456 32.600 0.057 0.000 1.369 154 M HN 0.286 nan 8.290 nan 0.000 0.408 155 M N -0.406 119.190 119.600 -0.008 0.000 2.077 155 M HA -0.165 4.316 4.480 0.002 0.000 0.261 155 M C 2.175 178.467 176.300 -0.013 0.000 1.070 155 M CA 1.954 57.257 55.300 0.004 0.000 1.125 155 M CB -0.552 32.070 32.600 0.036 0.000 1.339 155 M HN 0.453 nan 8.290 nan 0.000 0.409 156 V N -2.676 117.216 119.914 -0.037 0.000 2.427 156 V HA -0.259 3.863 4.120 0.002 0.000 0.248 156 V C 2.283 178.318 176.094 -0.098 0.000 1.051 156 V CA 1.959 64.228 62.300 -0.052 0.000 1.048 156 V CB -1.350 30.454 31.823 -0.033 0.000 0.666 156 V HN 0.514 nan 8.190 nan 0.000 0.456 157 H N 1.574 120.417 119.070 -0.378 0.000 2.423 157 H HA -0.111 4.446 4.556 0.002 0.000 0.297 157 H C 2.545 177.843 175.328 -0.050 0.000 1.075 157 H CA 2.048 57.927 56.048 -0.282 0.000 1.342 157 H CB 0.080 29.502 29.762 -0.567 0.000 1.395 157 H HN 0.717 nan 8.280 nan 0.000 0.530 158 S N 0.173 115.872 115.700 -0.002 0.000 2.402 158 S HA -0.081 4.391 4.470 0.002 0.000 0.229 158 S C 2.378 176.956 174.600 -0.038 0.000 1.021 158 S CA 0.747 58.942 58.200 -0.007 0.000 0.974 158 S CB -0.635 62.572 63.200 0.011 0.000 0.800 158 S HN 0.346 nan 8.310 nan 0.000 0.484 159 L N -0.332 120.882 121.223 -0.016 0.000 2.072 159 L HA 0.069 4.411 4.340 0.002 0.000 0.205 159 L C 2.501 179.370 176.870 -0.001 0.000 1.079 159 L CA 1.516 56.354 54.840 -0.003 0.000 0.752 159 L CB -0.624 41.449 42.059 0.024 0.000 0.906 159 L HN 0.314 nan 8.230 nan 0.000 0.436 160 F N 0.859 120.714 119.950 -0.159 0.000 2.069 160 F HA -0.216 4.312 4.527 0.002 0.000 0.298 160 F C 2.752 178.432 175.800 -0.200 0.000 1.113 160 F CA 1.635 59.526 58.000 -0.181 0.000 1.214 160 F CB -0.295 38.559 39.000 -0.243 0.000 0.978 160 F HN -0.151 nan 8.300 nan 0.000 0.474 161 R N -0.268 119.973 120.500 -0.431 0.000 2.115 161 R HA -0.026 4.316 4.340 0.002 0.000 0.230 161 R C 2.162 178.296 176.300 -0.277 0.000 1.111 161 R CA 1.076 56.901 56.100 -0.458 0.000 0.976 161 R CB -0.945 29.173 30.300 -0.303 0.000 0.870 161 R HN 0.464 nan 8.270 nan 0.000 0.445 162 G N 0.190 108.883 108.800 -0.179 0.000 3.042 162 G HA2 -0.036 3.926 3.960 0.002 0.000 0.212 162 G HA3 -0.036 3.926 3.960 0.002 0.000 0.212 162 G C 0.248 175.087 174.900 -0.102 0.000 1.166 162 G CA 0.331 45.365 45.100 -0.111 0.000 0.767 162 G HN 0.340 nan 8.290 nan 0.000 0.546 163 T N -4.607 109.867 114.554 -0.133 0.000 2.896 163 T HA 0.647 4.998 4.350 0.002 0.000 0.297 163 T C 1.056 175.681 174.700 -0.124 0.000 1.108 163 T CA 0.244 62.285 62.100 -0.097 0.000 1.004 163 T CB 1.850 70.684 68.868 -0.057 0.000 1.159 163 T HN 0.117 nan 8.240 nan 0.000 0.499 164 A N 1.228 123.998 122.820 -0.085 0.000 1.929 164 A HA 0.146 4.468 4.320 0.002 0.000 0.216 164 A C 2.078 179.626 177.584 -0.060 0.000 1.176 164 A CA 0.893 52.882 52.037 -0.080 0.000 0.628 164 A CB -0.490 18.479 19.000 -0.052 0.000 0.816 164 A HN 0.860 nan 8.150 nan 0.000 0.444 165 K N -0.877 119.503 120.400 -0.033 0.000 2.308 165 K HA 0.302 4.623 4.320 0.002 0.000 0.197 165 K C -0.202 176.413 176.600 0.024 0.000 1.049 165 K CA -0.141 56.144 56.287 -0.004 0.000 0.991 165 K CB 0.071 32.570 32.500 -0.001 0.000 0.836 165 K HN 0.343 nan 8.250 nan 0.000 0.500 166 L N 4.410 125.649 121.223 0.026 0.000 2.367 166 L HA 0.179 4.520 4.340 0.002 0.000 0.275 166 L C -2.022 174.953 176.870 0.175 0.000 1.129 166 L CA -1.923 52.959 54.840 0.071 0.000 0.839 166 L CB 0.091 42.183 42.059 0.054 0.000 1.133 166 L HN -0.041 nan 8.230 nan 0.000 0.453 167 P HA 0.102 nan 4.420 nan 0.000 0.276 167 P C -0.837 176.528 177.300 0.108 0.000 1.252 167 P CA -0.731 62.478 63.100 0.181 0.000 0.802 167 P CB 1.331 33.071 31.700 0.067 0.000 1.035 168 L N 1.973 123.066 121.223 -0.216 0.000 2.315 168 L HA 0.204 4.546 4.340 0.002 0.000 0.283 168 L C -0.577 176.207 176.870 -0.143 0.000 1.089 168 L CA -0.192 54.428 54.840 -0.366 0.000 0.833 168 L CB 0.135 41.670 42.059 -0.873 0.000 1.170 168 L HN 0.036 nan 8.230 nan 0.000 0.442 169 V N 4.448 124.333 119.914 -0.049 0.000 2.472 169 V HA 0.340 4.461 4.120 0.002 0.000 0.290 169 V C 0.133 176.246 176.094 0.031 0.000 1.037 169 V CA -0.819 61.482 62.300 0.002 0.000 0.908 169 V CB 1.574 33.414 31.823 0.030 0.000 0.985 169 V HN 0.707 nan 8.190 nan 0.000 0.454 170 E N 2.615 122.837 120.200 0.036 0.000 2.360 170 E HA 0.230 4.581 4.350 0.002 0.000 0.269 170 E C -0.637 175.987 176.600 0.041 0.000 1.022 170 E CA -0.072 56.360 56.400 0.053 0.000 0.887 170 E CB 1.251 30.969 29.700 0.031 0.000 0.990 170 E HN 0.444 nan 8.360 nan 0.000 0.426 171 V N 6.128 126.072 119.914 0.051 0.000 2.397 171 V HA 0.167 4.288 4.120 0.002 0.000 0.262 171 V C 0.214 176.257 176.094 -0.084 0.000 1.047 171 V CA 0.291 62.586 62.300 -0.009 0.000 1.003 171 V CB -0.136 31.693 31.823 0.009 0.000 1.037 171 V HN 0.538 nan 8.190 nan 0.000 0.480 172 K N 6.768 127.110 120.400 -0.097 0.000 2.565 172 K HA 0.458 4.779 4.320 0.002 0.000 0.251 172 K C -3.034 173.484 176.600 -0.136 0.000 0.956 172 K CA -1.832 54.390 56.287 -0.109 0.000 0.809 172 K CB 2.841 35.312 32.500 -0.048 0.000 1.267 172 K HN 0.264 nan 8.250 nan 0.000 0.438 173 P HA -0.039 nan 4.420 nan 0.000 0.266 173 P C -1.215 175.939 177.300 -0.244 0.000 1.193 173 P CA -0.013 62.958 63.100 -0.214 0.000 0.770 173 P CB 0.676 32.253 31.700 -0.206 0.000 0.836 174 A N 2.383 124.980 122.820 -0.372 0.000 2.309 174 A HA 0.389 4.710 4.320 0.002 0.000 0.298 174 A C 0.047 177.204 177.584 -0.711 0.000 1.165 174 A CA -0.369 51.194 52.037 -0.790 0.000 0.821 174 A CB 0.096 18.473 19.000 -1.039 0.000 1.102 174 A HN 0.592 nan 8.150 nan 0.000 0.500 175 D N 1.058 121.028 120.400 -0.716 0.000 3.068 175 D HA 0.424 5.065 4.640 0.002 0.000 0.327 175 D C -0.725 175.460 176.300 -0.192 0.000 1.361 175 D CA -0.160 53.640 54.000 -0.333 0.000 0.877 175 D CB -0.707 40.020 40.800 -0.120 0.000 1.088 175 D HN 0.257 nan 8.370 nan 0.000 0.489 176 F N -3.451 116.506 119.950 0.011 0.000 2.645 176 F HA 0.485 5.013 4.527 0.002 0.000 0.310 176 F C 0.493 176.313 175.800 0.033 0.000 1.102 176 F CA -1.497 56.514 58.000 0.018 0.000 0.952 176 F CB 0.866 39.874 39.000 0.013 0.000 1.326 176 F HN -0.276 nan 8.300 nan 0.000 0.456 177 V N 0.678 120.747 119.914 0.260 0.000 2.788 177 V HA 0.077 4.199 4.120 0.002 0.000 0.251 177 V C 0.260 176.480 176.094 0.210 0.000 1.068 177 V CA 1.252 63.658 62.300 0.175 0.000 1.090 177 V CB 0.411 32.303 31.823 0.116 0.000 0.710 177 V HN 0.678 nan 8.190 nan 0.000 0.467 178 V N -3.074 117.002 119.914 0.269 0.000 2.971 178 V HA 0.912 5.033 4.120 0.002 0.000 0.309 178 V C -0.089 176.107 176.094 0.171 0.000 1.130 178 V CA -0.462 61.963 62.300 0.209 0.000 0.964 178 V CB 1.123 33.002 31.823 0.093 0.000 1.029 178 V HN 0.100 nan 8.190 nan 0.000 0.427 179 G N 1.598 110.457 108.800 0.098 0.000 2.444 179 G HA2 0.532 4.494 3.960 0.002 0.000 0.268 179 G HA3 0.532 4.494 3.960 0.002 0.000 0.268 179 G C 0.227 175.007 174.900 -0.200 0.000 1.203 179 G CA -0.548 44.433 45.100 -0.199 0.000 0.835 179 G HN 0.778 nan 8.290 nan 0.000 0.543 180 K N 0.357 120.575 120.400 -0.304 0.000 2.374 180 K HA 0.172 4.494 4.320 0.002 0.000 0.202 180 K C -0.300 176.221 176.600 -0.132 0.000 1.040 180 K CA 0.064 56.243 56.287 -0.180 0.000 1.085 180 K CB 0.949 33.336 32.500 -0.187 0.000 0.873 180 K HN 0.805 nan 8.250 nan 0.000 0.539 181 D N -2.494 117.826 120.400 -0.133 0.000 2.643 181 D HA 0.136 4.778 4.640 0.002 0.000 0.283 181 D C 0.674 176.949 176.300 -0.043 0.000 1.242 181 D CA -0.583 53.373 54.000 -0.073 0.000 0.863 181 D CB 0.371 41.131 40.800 -0.066 0.000 1.382 181 D HN -0.282 nan 8.370 nan 0.000 0.444 182 T N -0.396 114.149 114.554 -0.014 0.000 2.746 182 T HA -0.120 4.232 4.350 0.002 0.000 0.267 182 T C 1.305 176.020 174.700 0.025 0.000 1.039 182 T CA 1.523 63.629 62.100 0.010 0.000 1.142 182 T CB -0.241 68.637 68.868 0.017 0.000 0.866 182 T HN 0.459 nan 8.240 nan 0.000 0.444 183 E N 1.309 121.521 120.200 0.020 0.000 2.085 183 E HA -0.180 4.172 4.350 0.002 0.000 0.194 183 E C 2.232 178.879 176.600 0.079 0.000 0.994 183 E CA 1.124 57.548 56.400 0.041 0.000 0.801 183 E CB -0.196 29.522 29.700 0.030 0.000 0.743 183 E HN 0.648 nan 8.360 nan 0.000 0.453 184 E N 0.644 120.874 120.200 0.051 0.000 2.107 184 E HA -0.111 4.240 4.350 0.002 0.000 0.191 184 E C 1.891 178.627 176.600 0.227 0.000 0.982 184 E CA 0.494 56.971 56.400 0.129 0.000 0.809 184 E CB -0.082 29.420 29.700 -0.330 0.000 0.756 184 E HN 0.156 nan 8.360 nan 0.000 0.459 185 N N 0.991 119.752 118.700 0.102 0.000 2.069 185 N HA -0.148 4.594 4.740 0.002 0.000 0.191 185 N C 1.762 177.350 175.510 0.129 0.000 1.031 185 N CA 1.100 54.220 53.050 0.117 0.000 0.852 185 N CB -0.084 38.439 38.487 0.061 0.000 1.018 185 N HN 0.133 nan 8.380 nan 0.000 0.423 186 I N 0.151 120.785 120.570 0.106 0.000 2.286 186 I HA -0.168 4.003 4.170 0.002 0.000 0.245 186 I C 2.199 178.378 176.117 0.104 0.000 1.104 186 I CA 0.756 62.112 61.300 0.093 0.000 1.397 186 I CB -0.131 37.912 38.000 0.072 0.000 1.072 186 I HN 0.081 nan 8.210 nan 0.000 0.417 187 R N 0.368 120.941 120.500 0.123 0.000 2.083 187 R HA -0.220 4.122 4.340 0.002 0.000 0.237 187 R C 2.300 178.635 176.300 0.059 0.000 1.137 187 R CA 1.555 57.709 56.100 0.091 0.000 0.951 187 R CB -0.577 29.796 30.300 0.120 0.000 0.851 187 R HN 0.214 nan 8.270 nan 0.000 0.434 188 L N 0.244 121.540 121.223 0.122 0.000 2.017 188 L HA -0.058 4.283 4.340 0.002 0.000 0.208 188 L C 2.119 179.045 176.870 0.093 0.000 1.073 188 L CA 2.321 57.209 54.840 0.080 0.000 0.745 188 L CB -1.051 41.131 42.059 0.205 0.000 0.894 188 L HN 0.208 nan 8.230 nan 0.000 0.432 189 G N -1.399 107.469 108.800 0.114 0.000 2.402 189 G HA2 -0.144 3.818 3.960 0.002 0.000 0.216 189 G HA3 -0.144 3.818 3.960 0.002 0.000 0.216 189 G C 1.449 176.414 174.900 0.108 0.000 1.162 189 G CA 1.018 46.184 45.100 0.110 0.000 0.777 189 G HN 0.338 nan 8.290 nan 0.000 0.539 190 V N 0.093 120.074 119.914 0.111 0.000 2.331 190 V HA -0.066 4.056 4.120 0.002 0.000 0.242 190 V C 2.901 179.137 176.094 0.235 0.000 1.034 190 V CA 1.274 63.665 62.300 0.151 0.000 1.027 190 V CB 0.065 31.979 31.823 0.152 0.000 0.667 190 V HN 0.231 nan 8.190 nan 0.000 0.457 191 V N 0.509 120.515 119.914 0.153 0.000 2.249 191 V HA -0.175 3.947 4.120 0.002 0.000 0.239 191 V C 2.109 178.230 176.094 0.045 0.000 1.038 191 V CA 2.163 64.515 62.300 0.087 0.000 1.005 191 V CB -0.961 30.769 31.823 -0.155 0.000 0.646 191 V HN 0.529 nan 8.190 nan 0.000 0.455 192 N N 0.828 119.474 118.700 -0.090 0.000 2.120 192 N HA -0.152 4.590 4.740 0.002 0.000 0.188 192 N C 1.900 177.252 175.510 -0.264 0.000 1.024 192 N CA 1.547 54.438 53.050 -0.266 0.000 0.852 192 N CB -0.362 37.955 38.487 -0.283 0.000 1.003 192 N HN 0.555 nan 8.380 nan 0.000 0.424 193 G N 0.722 109.534 108.800 0.021 0.000 2.418 193 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 193 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 193 G C 1.713 176.691 174.900 0.130 0.000 1.158 193 G CA 0.698 45.901 45.100 0.172 0.000 0.771 193 G HN 0.216 nan 8.290 nan 0.000 0.545 194 S N -0.205 115.564 115.700 0.115 0.000 2.399 194 S HA -0.080 4.391 4.470 0.002 0.000 0.231 194 S C 2.490 177.131 174.600 0.069 0.000 1.022 194 S CA 0.989 59.230 58.200 0.068 0.000 0.983 194 S CB -0.131 63.060 63.200 -0.015 0.000 0.803 194 S HN 0.190 nan 8.310 nan 0.000 0.480 195 V N 0.611 120.566 119.914 0.068 0.000 2.307 195 V HA -0.194 3.927 4.120 0.002 0.000 0.245 195 V C 1.785 177.890 176.094 0.018 0.000 1.045 195 V CA 1.610 63.912 62.300 0.004 0.000 1.024 195 V CB -0.825 30.936 31.823 -0.103 0.000 0.651 195 V HN 0.571 nan 8.190 nan 0.000 0.449 196 Y N 0.299 120.628 120.300 0.047 0.000 2.207 196 Y HA -0.249 4.302 4.550 0.002 0.000 0.287 196 Y C 2.559 178.473 175.900 0.023 0.000 1.156 196 Y CA 0.944 59.062 58.100 0.030 0.000 1.182 196 Y CB -0.453 38.022 38.460 0.025 0.000 0.979 196 Y HN 0.255 nan 8.280 nan 0.000 0.521 197 A N 0.489 123.418 122.820 0.181 0.000 1.858 197 A HA -0.185 4.137 4.320 0.002 0.000 0.216 197 A C 2.197 179.820 177.584 0.065 0.000 1.190 197 A CA 1.570 53.664 52.037 0.096 0.000 0.617 197 A CB -1.116 17.917 19.000 0.055 0.000 0.827 197 A HN 0.458 nan 8.150 nan 0.000 0.443 198 L N -0.663 120.592 121.223 0.052 0.000 2.013 198 L HA -0.266 4.075 4.340 0.002 0.000 0.212 198 L C 2.667 179.568 176.870 0.052 0.000 1.073 198 L CA 1.999 56.860 54.840 0.036 0.000 0.753 198 L CB -0.695 41.382 42.059 0.029 0.000 0.890 198 L HN 0.496 nan 8.230 nan 0.000 0.432 199 E N -0.278 119.969 120.200 0.078 0.000 2.110 199 E HA -0.177 4.174 4.350 0.002 0.000 0.193 199 E C 2.187 178.830 176.600 0.071 0.000 0.988 199 E CA 0.984 57.434 56.400 0.083 0.000 0.804 199 E CB -0.291 29.482 29.700 0.121 0.000 0.745 199 E HN 0.596 nan 8.360 nan 0.000 0.458 200 G N 1.212 110.057 108.800 0.074 0.000 2.402 200 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 200 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 200 G C 1.598 176.521 174.900 0.038 0.000 1.162 200 G CA 0.457 45.587 45.100 0.051 0.000 0.777 200 G HN 0.106 nan 8.290 nan 0.000 0.539 201 I N 0.481 121.072 120.570 0.036 0.000 2.252 201 I HA -0.105 4.066 4.170 0.002 0.000 0.245 201 I C 2.640 178.775 176.117 0.029 0.000 1.102 201 I CA 0.730 62.046 61.300 0.027 0.000 1.385 201 I CB -0.172 37.838 38.000 0.018 0.000 1.064 201 I HN 0.133 nan 8.210 nan 0.000 0.414 202 I N 0.691 121.279 120.570 0.030 0.000 2.226 202 I HA -0.230 3.942 4.170 0.002 0.000 0.245 202 I C 2.689 178.829 176.117 0.039 0.000 1.100 202 I CA 1.648 62.966 61.300 0.030 0.000 1.374 202 I CB -0.913 37.106 38.000 0.032 0.000 1.057 202 I HN 0.273 nan 8.210 nan 0.000 0.413 203 G N 0.666 109.490 108.800 0.040 0.000 2.446 203 G HA2 -0.333 3.628 3.960 0.002 0.000 0.217 203 G HA3 -0.333 3.628 3.960 0.002 0.000 0.217 203 G C 1.738 176.660 174.900 0.037 0.000 1.168 203 G CA 0.931 46.053 45.100 0.038 0.000 0.771 203 G HN 0.191 nan 8.290 nan 0.000 0.551 204 R N 0.580 121.101 120.500 0.036 0.000 2.115 204 R HA 0.152 4.493 4.340 0.002 0.000 0.230 204 R C 2.464 178.800 176.300 0.060 0.000 1.111 204 R CA 0.901 57.022 56.100 0.035 0.000 0.976 204 R CB -0.666 29.651 30.300 0.029 0.000 0.870 204 R HN 0.469 nan 8.270 nan 0.000 0.445 205 I N 0.348 120.968 120.570 0.083 0.000 2.202 205 I HA -0.269 3.902 4.170 0.002 0.000 0.242 205 I C 1.942 178.176 176.117 0.195 0.000 1.091 205 I CA 1.524 62.921 61.300 0.160 0.000 1.368 205 I CB -0.190 37.865 38.000 0.091 0.000 1.058 205 I HN 0.148 nan 8.210 nan 0.000 0.410 206 K N 0.465 120.931 120.400 0.110 0.000 2.209 206 K HA -0.185 4.136 4.320 0.002 0.000 0.204 206 K C 1.926 178.561 176.600 0.058 0.000 1.048 206 K CA 1.141 57.483 56.287 0.091 0.000 0.940 206 K CB -0.126 32.409 32.500 0.059 0.000 0.729 206 K HN 0.353 nan 8.250 nan 0.000 0.451 207 E N 0.382 120.603 120.200 0.035 0.000 2.058 207 E HA -0.192 4.160 4.350 0.002 0.000 0.194 207 E C 1.951 178.525 176.600 -0.042 0.000 0.997 207 E CA 1.526 57.925 56.400 -0.001 0.000 0.801 207 E CB 0.069 29.765 29.700 -0.006 0.000 0.746 207 E HN 0.055 nan 8.360 nan 0.000 0.450 208 V N -0.479 119.388 119.914 -0.079 0.000 2.488 208 V HA -0.177 3.944 4.120 0.002 0.000 0.246 208 V C 1.269 177.132 176.094 -0.384 0.000 1.046 208 V CA 1.513 63.646 62.300 -0.279 0.000 1.053 208 V CB -0.287 31.267 31.823 -0.449 0.000 0.679 208 V HN 0.295 nan 8.190 nan 0.000 0.458 209 Y N -0.086 120.207 120.300 -0.012 0.000 2.445 209 Y HA 0.561 5.112 4.550 0.002 0.000 0.247 209 Y C 1.290 177.188 175.900 -0.004 0.000 1.129 209 Y CA 0.428 58.522 58.100 -0.011 0.000 1.251 209 Y CB 0.713 39.162 38.460 -0.019 0.000 1.176 209 Y HN 0.331 nan 8.280 nan 0.000 0.522 210 G N 0.693 109.558 108.800 0.109 0.000 2.655 210 G HA2 -0.259 3.703 3.960 0.002 0.000 0.680 210 G HA3 -0.259 3.703 3.960 0.002 0.000 0.680 210 G C -1.073 173.872 174.900 0.075 0.000 1.302 210 G CA -0.548 44.596 45.100 0.074 0.000 0.872 210 G HN 0.124 nan 8.290 nan 0.000 0.540 211 D N 0.762 121.195 120.400 0.055 0.000 2.767 211 D HA 0.326 4.968 4.640 0.002 0.000 0.231 211 D C 1.427 177.758 176.300 0.052 0.000 1.105 211 D CA -0.066 53.963 54.000 0.048 0.000 1.024 211 D CB -0.739 40.084 40.800 0.037 0.000 1.123 211 D HN 0.547 nan 8.370 nan 0.000 0.470 212 L N 2.131 123.387 121.223 0.055 0.000 2.485 212 L HA 0.218 4.559 4.340 0.002 0.000 0.275 212 L C -1.574 175.327 176.870 0.052 0.000 1.207 212 L CA -1.576 53.296 54.840 0.052 0.000 0.855 212 L CB 0.034 42.107 42.059 0.023 0.000 1.114 212 L HN 0.155 nan 8.230 nan 0.000 0.485 213 P HA 0.060 nan 4.420 nan 0.000 0.268 213 P C -0.715 176.625 177.300 0.067 0.000 1.204 213 P CA -0.115 63.041 63.100 0.093 0.000 0.768 213 P CB 0.931 32.723 31.700 0.154 0.000 0.842 214 V N 4.322 124.274 119.914 0.063 0.000 2.435 214 V HA 0.223 4.344 4.120 0.002 0.000 0.290 214 V C 0.461 176.600 176.094 0.076 0.000 1.030 214 V CA -0.654 61.673 62.300 0.045 0.000 0.881 214 V CB 1.867 33.729 31.823 0.064 0.000 0.983 214 V HN 0.265 nan 8.190 nan 0.000 0.445 215 V N 6.337 126.268 119.914 0.028 0.000 2.435 215 V HA 0.490 4.611 4.120 0.002 0.000 0.290 215 V C -0.107 175.988 176.094 0.002 0.000 1.030 215 V CA -0.547 61.766 62.300 0.022 0.000 0.881 215 V CB 1.588 33.427 31.823 0.026 0.000 0.983 215 V HN 0.609 nan 8.190 nan 0.000 0.445 216 L N 4.032 125.256 121.223 0.001 0.000 2.317 216 L HA 0.802 5.143 4.340 0.002 0.000 0.281 216 L C 0.084 176.898 176.870 -0.093 0.000 1.024 216 L CA -0.016 54.809 54.840 -0.024 0.000 0.810 216 L CB 1.880 43.914 42.059 -0.042 0.000 1.240 216 L HN 0.751 nan 8.230 nan 0.000 0.427 217 T N 0.851 115.353 114.554 -0.087 0.000 2.731 217 T HA 0.816 5.167 4.350 0.002 0.000 0.300 217 T C -0.827 173.832 174.700 -0.069 0.000 1.283 217 T CA 0.179 62.178 62.100 -0.169 0.000 1.005 217 T CB 1.979 70.760 68.868 -0.145 0.000 1.420 217 T HN 1.099 nan 8.240 nan 0.000 0.503 218 G N -0.534 108.217 108.800 -0.083 0.000 2.525 218 G HA2 0.305 4.267 3.960 0.002 0.000 0.685 218 G HA3 0.305 4.267 3.960 0.002 0.000 0.685 218 G C 0.729 175.628 174.900 -0.002 0.000 1.285 218 G CA 0.057 45.140 45.100 -0.028 0.000 0.849 218 G HN 1.334 nan 8.290 nan 0.000 0.653 219 G N -0.817 107.978 108.800 -0.008 0.000 2.479 219 G HA2 0.008 3.969 3.960 0.002 0.000 0.220 219 G HA3 0.008 3.969 3.960 0.002 0.000 0.220 219 G C 1.192 176.108 174.900 0.027 0.000 1.115 219 G CA 1.608 46.698 45.100 -0.016 0.000 0.757 219 G HN 0.772 nan 8.290 nan 0.000 0.560 220 Q N 0.090 119.943 119.800 0.088 0.000 2.219 220 Q HA 0.114 4.455 4.340 0.002 0.000 0.209 220 Q C 2.289 178.394 176.000 0.175 0.000 0.854 220 Q CA 0.372 56.267 55.803 0.153 0.000 0.960 220 Q CB 0.720 29.637 28.738 0.298 0.000 1.116 220 Q HN 0.563 nan 8.270 nan 0.000 0.500 221 S N 0.378 116.173 115.700 0.159 0.000 2.414 221 S HA -0.071 4.400 4.470 0.002 0.000 0.227 221 S C 1.830 176.509 174.600 0.131 0.000 1.022 221 S CA 0.485 58.797 58.200 0.187 0.000 0.958 221 S CB 0.012 63.359 63.200 0.246 0.000 0.797 221 S HN 0.184 nan 8.310 nan 0.000 0.493 222 K N 1.674 122.159 120.400 0.141 0.000 2.147 222 K HA -0.043 4.278 4.320 0.002 0.000 0.205 222 K C 2.194 178.739 176.600 -0.092 0.000 1.049 222 K CA 1.537 57.835 56.287 0.018 0.000 0.936 222 K CB -0.532 32.019 32.500 0.084 0.000 0.722 222 K HN 0.726 nan 8.250 nan 0.000 0.446 223 I N -1.248 119.271 120.570 -0.085 0.000 2.454 223 I HA -0.154 4.017 4.170 0.002 0.000 0.254 223 I C 1.521 177.528 176.117 -0.184 0.000 1.156 223 I CA 1.276 62.488 61.300 -0.147 0.000 1.433 223 I CB -0.281 37.602 38.000 -0.196 0.000 1.082 223 I HN -0.057 nan 8.210 nan 0.000 0.432 224 V N -1.409 118.405 119.914 -0.167 0.000 3.432 224 V HA 0.199 4.321 4.120 0.002 0.000 0.298 224 V C 2.119 178.147 176.094 -0.110 0.000 1.464 224 V CA 0.183 62.390 62.300 -0.155 0.000 1.046 224 V CB -0.367 31.366 31.823 -0.150 0.000 0.887 224 V HN 0.431 nan 8.190 nan 0.000 0.441 225 K N 0.682 120.988 120.400 -0.156 0.000 2.103 225 K HA -0.165 4.156 4.320 0.002 0.000 0.207 225 K C 1.219 177.795 176.600 -0.040 0.000 1.048 225 K CA 2.159 58.321 56.287 -0.209 0.000 0.930 225 K CB -0.490 31.690 32.500 -0.533 0.000 0.716 225 K HN 0.384 nan 8.250 nan 0.000 0.444 226 D N 0.628 120.984 120.400 -0.073 0.000 2.371 226 D HA -0.035 4.606 4.640 0.002 0.000 0.221 226 D C 1.584 177.867 176.300 -0.029 0.000 0.986 226 D CA 0.957 54.934 54.000 -0.039 0.000 0.899 226 D CB 0.051 40.805 40.800 -0.076 0.000 0.902 226 D HN 0.430 nan 8.370 nan 0.000 0.530 227 M N -0.222 119.355 119.600 -0.038 0.000 2.492 227 M HA 0.135 4.617 4.480 0.002 0.000 0.255 227 M C 0.412 176.711 176.300 -0.003 0.000 1.139 227 M CA 0.428 55.701 55.300 -0.045 0.000 1.096 227 M CB 1.036 33.578 32.600 -0.095 0.000 1.360 227 M HN -0.189 nan 8.290 nan 0.000 0.480 228 I N 0.858 121.458 120.570 0.049 0.000 2.441 228 I HA 0.290 4.461 4.170 0.002 0.000 0.295 228 I C -0.015 176.214 176.117 0.187 0.000 0.994 228 I CA -0.779 60.577 61.300 0.094 0.000 1.144 228 I CB 1.390 39.441 38.000 0.084 0.000 1.314 228 I HN 0.049 nan 8.210 nan 0.000 0.445 229 K N 6.988 127.458 120.400 0.118 0.000 2.447 229 K HA 0.085 4.406 4.320 0.002 0.000 0.281 229 K C -0.658 176.047 176.600 0.174 0.000 1.031 229 K CA 0.213 56.552 56.287 0.088 0.000 1.019 229 K CB 0.337 32.862 32.500 0.042 0.000 0.918 229 K HN 0.754 nan 8.250 nan 0.000 0.476 230 H N 1.566 120.644 119.070 0.012 0.000 3.046 230 H HA 0.200 4.757 4.556 0.002 0.000 0.361 230 H C -0.678 174.663 175.328 0.022 0.000 1.235 230 H CA -0.855 55.208 56.048 0.024 0.000 1.146 230 H CB 1.332 31.122 29.762 0.046 0.000 1.859 230 H HN 0.494 nan 8.280 nan 0.000 0.548 231 E N 1.467 121.707 120.200 0.066 0.000 2.216 231 E HA 0.314 4.665 4.350 0.002 0.000 0.192 231 E C 0.119 176.740 176.600 0.035 0.000 0.973 231 E CA 0.640 57.045 56.400 0.009 0.000 0.851 231 E CB 0.653 30.372 29.700 0.032 0.000 0.804 231 E HN 0.508 nan 8.360 nan 0.000 0.477 232 I N 0.093 120.731 120.570 0.114 0.000 2.533 232 I HA 0.286 4.457 4.170 0.002 0.000 0.290 232 I C -1.273 175.003 176.117 0.264 0.000 1.056 232 I CA -1.031 60.308 61.300 0.065 0.000 1.057 232 I CB 2.078 39.907 38.000 -0.285 0.000 1.240 232 I HN -0.172 nan 8.210 nan 0.000 0.423 233 F N 5.861 125.881 119.950 0.117 0.000 2.403 233 F HA 0.511 5.040 4.527 0.003 0.000 0.355 233 F C -0.771 175.048 175.800 0.033 0.000 1.119 233 F CA -0.451 57.590 58.000 0.068 0.000 1.007 233 F CB 0.830 39.909 39.000 0.132 0.000 1.194 233 F HN 0.336 nan 8.300 nan 0.000 0.443 234 D N 5.209 125.312 120.400 -0.496 0.000 2.358 234 D HA 0.153 4.794 4.640 0.002 0.000 0.253 234 D C 0.474 176.502 176.300 -0.453 0.000 1.288 234 D CA -0.081 53.713 54.000 -0.343 0.000 0.950 234 D CB 0.955 41.733 40.800 -0.037 0.000 1.197 234 D HN 0.723 nan 8.370 nan 0.000 0.550 235 E N 1.086 120.956 120.200 -0.551 0.000 2.338 235 E HA -0.102 4.249 4.350 0.002 0.000 0.197 235 E C 0.182 176.633 176.600 -0.249 0.000 1.007 235 E CA 0.690 56.851 56.400 -0.398 0.000 0.849 235 E CB 0.468 29.985 29.700 -0.305 0.000 0.774 235 E HN 0.405 nan 8.360 nan 0.000 0.506 236 D N 0.131 120.393 120.400 -0.230 0.000 2.340 236 D HA -0.011 4.630 4.640 0.002 0.000 0.217 236 D C 1.548 177.698 176.300 -0.249 0.000 1.081 236 D CA -0.055 53.774 54.000 -0.285 0.000 0.842 236 D CB 0.343 40.923 40.800 -0.366 0.000 0.934 236 D HN 0.087 nan 8.370 nan 0.000 0.511 237 L N 0.979 122.122 121.223 -0.133 0.000 2.013 237 L HA -0.214 4.128 4.340 0.002 0.000 0.212 237 L C 2.103 178.948 176.870 -0.041 0.000 1.073 237 L CA 1.855 56.680 54.840 -0.025 0.000 0.753 237 L CB -0.858 41.221 42.059 0.033 0.000 0.890 237 L HN -0.046 nan 8.230 nan 0.000 0.432 238 T N -0.277 114.230 114.554 -0.079 0.000 2.708 238 T HA -0.123 4.228 4.350 0.002 0.000 0.266 238 T C 1.971 176.616 174.700 -0.092 0.000 1.037 238 T CA 1.475 63.535 62.100 -0.067 0.000 1.146 238 T CB -0.231 68.592 68.868 -0.076 0.000 0.865 238 T HN 0.160 nan 8.240 nan 0.000 0.435 239 I N 1.447 121.911 120.570 -0.176 0.000 2.286 239 I HA -0.113 4.059 4.170 0.002 0.000 0.248 239 I C 2.284 178.262 176.117 -0.232 0.000 1.115 239 I CA 1.442 62.611 61.300 -0.219 0.000 1.392 239 I CB -0.852 36.944 38.000 -0.340 0.000 1.065 239 I HN 0.308 nan 8.210 nan 0.000 0.418 240 K N 0.478 120.676 120.400 -0.335 0.000 2.097 240 K HA -0.126 4.195 4.320 0.002 0.000 0.206 240 K C 2.171 178.836 176.600 0.110 0.000 1.049 240 K CA 1.405 57.603 56.287 -0.149 0.000 0.933 240 K CB -0.467 31.994 32.500 -0.065 0.000 0.717 240 K HN 0.420 nan 8.250 nan 0.000 0.442 241 G N 0.896 109.768 108.800 0.121 0.000 2.418 241 G HA2 -0.212 3.749 3.960 0.002 0.000 0.217 241 G HA3 -0.212 3.749 3.960 0.002 0.000 0.217 241 G C 1.569 176.566 174.900 0.162 0.000 1.158 241 G CA 0.753 45.966 45.100 0.188 0.000 0.771 241 G HN 0.088 nan 8.290 nan 0.000 0.545 242 V N 0.091 120.051 119.914 0.076 0.000 2.287 242 V HA -0.270 3.851 4.120 0.002 0.000 0.248 242 V C 2.291 178.449 176.094 0.107 0.000 1.053 242 V CA 2.047 64.379 62.300 0.053 0.000 1.027 242 V CB -0.845 30.990 31.823 0.020 0.000 0.646 242 V HN 0.511 nan 8.190 nan 0.000 0.447 243 Y N 0.443 120.784 120.300 0.068 0.000 2.097 243 Y HA -0.297 4.255 4.550 0.003 0.000 0.282 243 Y C 2.804 178.719 175.900 0.025 0.000 1.152 243 Y CA 2.309 60.474 58.100 0.109 0.000 1.136 243 Y CB -0.387 38.144 38.460 0.118 0.000 0.975 243 Y HN 0.324 nan 8.280 nan 0.000 0.498 244 H N -1.129 118.007 119.070 0.111 0.000 2.357 244 H HA -0.180 4.377 4.556 0.002 0.000 0.301 244 H C 2.180 177.453 175.328 -0.091 0.000 1.082 244 H CA 1.735 57.776 56.048 -0.011 0.000 1.342 244 H CB -1.045 28.797 29.762 0.133 0.000 1.389 244 H HN 0.503 nan 8.280 nan 0.000 0.511 245 F N 0.974 120.910 119.950 -0.022 0.000 2.095 245 F HA -0.273 4.257 4.527 0.005 0.000 0.298 245 F C 2.450 178.083 175.800 -0.278 0.000 1.104 245 F CA 1.653 59.592 58.000 -0.102 0.000 1.232 245 F CB -0.377 38.580 39.000 -0.070 0.000 0.987 245 F HN 0.093 nan 8.300 nan 0.000 0.475 246 C N -0.973 118.153 119.300 -0.290 0.000 2.507 246 C HA 0.047 4.508 4.460 0.002 0.000 0.280 246 C C 1.766 176.079 174.990 -1.128 0.000 1.345 246 C CA 0.312 58.845 59.018 -0.809 0.000 1.736 246 C CB -1.176 25.790 27.740 -1.289 0.000 2.060 246 C HN 0.462 nan 8.230 nan 0.000 0.498 247 F N 0.587 120.235 119.950 -0.503 0.000 2.781 247 F HA 0.442 4.970 4.527 0.001 0.000 0.322 247 F C 1.383 176.815 175.800 -0.614 0.000 1.108 247 F CA 0.101 57.686 58.000 -0.691 0.000 1.179 247 F CB -0.904 37.369 39.000 -1.211 0.000 1.072 247 F HN 0.300 nan 8.300 nan 0.000 0.545 248 G N 0.000 108.584 108.800 -0.361 0.000 5.446 248 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 248 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 248 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925