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 2xzn_1_W DATA FIRST_RESID 2 DATA SEQUENCE ARGPKKHLKR INAPKSWMLN KLGGIWATRP SQGPHKLRES LPLSVLLKER DATA SEQUENCE LNYALNGRDV TLILNDKEQN VFVDGKVRRD KGYPTGLMDV VRIEKTDQSF DATA SEQUENCE RILYDTKGRF VLKSLSKEEA KYKLLKVTAK AIGPNQIPYI VTHDSRTIRF DATA SEQUENCE PNPEIKIGDT LKYDLVNNKI ENFAHLESGN VCYIQQGNNI GRVGIIQHIE DATA SEQUENCE KHQGSFDICH VKDAKGNAFA TRLGNIFVLG QGKKSWIELP SGDGVRETIL DATA SEQUENCE EERKRKFSY 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.004 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 3 R N 0.557 121.054 120.500 -0.005 0.000 2.265 3 R HA -0.203 4.137 4.340 0.000 0.000 0.256 3 R C 1.385 177.682 176.300 -0.004 0.000 1.120 3 R CA 2.627 58.724 56.100 -0.005 0.000 0.956 3 R CB -0.245 30.050 30.300 -0.008 0.000 0.925 3 R HN 1.548 nan 8.270 nan 0.000 0.448 4 G N -0.587 108.212 108.800 -0.002 0.000 3.331 4 G HA2 0.248 4.208 3.960 0.000 0.000 0.153 4 G HA3 0.248 4.208 3.960 0.000 0.000 0.153 4 G C -2.459 172.443 174.900 0.003 0.000 1.216 4 G CA -0.259 44.842 45.100 0.000 0.000 1.426 4 G HN 0.300 nan 8.290 nan 0.000 0.705 5 P HA 0.543 nan 4.420 nan 0.000 0.312 5 P C -1.091 176.222 177.300 0.020 0.000 1.499 5 P CA -0.708 62.400 63.100 0.013 0.000 1.128 5 P CB 2.724 34.432 31.700 0.013 0.000 1.264 6 K N 1.636 122.052 120.400 0.027 0.000 2.339 6 K HA 0.016 4.336 4.320 0.000 0.000 0.260 6 K C 0.587 177.228 176.600 0.067 0.000 0.989 6 K CA 0.329 56.642 56.287 0.042 0.000 0.888 6 K CB 0.746 33.277 32.500 0.052 0.000 0.983 6 K HN 0.605 nan 8.250 nan 0.000 0.515 7 K N -0.377 120.092 120.400 0.115 0.000 2.618 7 K HA 0.094 4.414 4.320 0.000 0.000 0.205 7 K C 0.005 176.794 176.600 0.316 0.000 1.445 7 K CA 0.043 56.436 56.287 0.178 0.000 1.034 7 K CB 0.662 33.264 32.500 0.170 0.000 1.209 7 K HN 0.582 nan 8.250 nan 0.000 0.627 8 H N -0.887 118.217 119.070 0.056 0.000 3.605 8 H HA 0.538 5.094 4.556 0.000 0.000 0.307 8 H C -1.443 173.991 175.328 0.178 0.000 1.692 8 H CA -1.176 54.928 56.048 0.093 0.000 1.453 8 H CB 1.718 31.558 29.762 0.129 0.000 1.511 8 H HN -0.091 nan 8.280 nan 0.000 0.809 9 L N 0.775 122.277 121.223 0.465 0.000 2.643 9 L HA 0.255 4.595 4.340 0.000 0.000 0.257 9 L C -1.841 175.242 176.870 0.356 0.000 0.922 9 L CA -0.666 54.359 54.840 0.308 0.000 0.909 9 L CB 1.869 44.044 42.059 0.194 0.000 1.424 9 L HN 0.384 nan 8.230 nan 0.000 0.422 10 K N 4.027 124.501 120.400 0.123 0.000 2.213 10 K HA 0.434 4.754 4.320 0.000 0.000 0.270 10 K C 0.686 177.251 176.600 -0.058 0.000 1.002 10 K CA -0.841 55.416 56.287 -0.051 0.000 0.868 10 K CB 1.877 34.281 32.500 -0.160 0.000 1.093 10 K HN 0.578 nan 8.250 nan 0.000 0.454 11 R N 1.629 122.089 120.500 -0.066 0.000 2.227 11 R HA -0.237 4.103 4.340 0.000 0.000 0.246 11 R C 1.879 178.142 176.300 -0.063 0.000 1.119 11 R CA 1.727 57.807 56.100 -0.033 0.000 0.930 11 R CB -0.473 29.794 30.300 -0.055 0.000 0.912 11 R HN 0.638 nan 8.270 nan 0.000 0.435 12 I N 1.017 121.532 120.570 -0.093 0.000 2.264 12 I HA -0.287 3.883 4.170 0.000 0.000 0.248 12 I C 1.895 177.953 176.117 -0.098 0.000 1.111 12 I CA 1.516 62.762 61.300 -0.089 0.000 1.382 12 I CB -0.904 37.038 38.000 -0.097 0.000 1.060 12 I HN 0.237 nan 8.210 nan 0.000 0.418 13 N N 0.971 119.609 118.700 -0.104 0.000 2.446 13 N HA 0.027 4.767 4.740 0.000 0.000 0.179 13 N C 0.580 175.983 175.510 -0.177 0.000 1.054 13 N CA 0.320 53.301 53.050 -0.114 0.000 0.905 13 N CB 0.060 38.497 38.487 -0.084 0.000 0.973 13 N HN 0.228 nan 8.380 nan 0.000 0.448 14 A N 1.922 124.609 122.820 -0.220 0.000 2.444 14 A HA 0.277 4.597 4.320 0.000 0.000 0.273 14 A C -1.971 175.280 177.584 -0.554 0.000 1.136 14 A CA -1.178 50.586 52.037 -0.455 0.000 0.799 14 A CB -0.429 18.329 19.000 -0.404 0.000 1.081 14 A HN 0.279 nan 8.150 nan 0.000 0.509 15 P HA -0.201 nan 4.420 nan 0.000 0.270 15 P C 0.257 177.321 177.300 -0.393 0.000 1.149 15 P CA 0.553 63.317 63.100 -0.560 0.000 0.752 15 P CB 0.506 31.765 31.700 -0.735 0.000 0.751 16 K N 1.990 122.282 120.400 -0.181 0.000 2.504 16 K HA -0.065 4.255 4.320 0.000 0.000 0.195 16 K C 1.865 178.466 176.600 0.002 0.000 1.036 16 K CA 1.080 57.330 56.287 -0.062 0.000 0.984 16 K CB -0.078 32.410 32.500 -0.019 0.000 0.788 16 K HN 0.553 nan 8.250 nan 0.000 0.488 17 S N -0.635 115.048 115.700 -0.029 0.000 2.453 17 S HA -0.094 4.376 4.470 0.000 0.000 0.231 17 S C 1.021 175.707 174.600 0.144 0.000 1.005 17 S CA 0.084 58.329 58.200 0.075 0.000 0.949 17 S CB -0.298 62.913 63.200 0.019 0.000 0.774 17 S HN 0.358 nan 8.310 nan 0.000 0.510 18 W N 1.664 122.841 121.300 -0.205 0.000 3.180 18 W HA 0.490 5.150 4.660 -0.000 0.000 0.254 18 W C 0.620 177.094 176.519 -0.075 0.000 1.318 18 W CA -1.435 55.802 57.345 -0.180 0.000 1.608 18 W CB -1.140 28.220 29.460 -0.167 0.000 1.124 18 W HN 0.179 nan 8.180 nan 0.000 0.694 19 M N 0.255 119.954 119.600 0.165 0.000 2.169 19 M HA -0.269 4.211 4.480 0.000 0.000 0.196 19 M C -0.019 176.347 176.300 0.109 0.000 0.355 19 M CA 0.850 56.217 55.300 0.111 0.000 0.396 19 M CB -2.252 30.408 32.600 0.100 0.000 1.125 19 M HN -0.026 nan 8.290 nan 0.000 0.939 20 L N 0.234 121.531 121.223 0.123 0.000 2.464 20 L HA 0.141 4.481 4.340 0.000 0.000 0.264 20 L C 1.338 178.249 176.870 0.069 0.000 1.199 20 L CA 0.215 55.125 54.840 0.115 0.000 0.818 20 L CB 0.555 42.703 42.059 0.147 0.000 1.102 20 L HN 0.352 nan 8.230 nan 0.000 0.473 21 N N 1.539 120.279 118.700 0.066 0.000 2.400 21 N HA -0.031 4.709 4.740 0.000 0.000 0.267 21 N C 0.567 176.096 175.510 0.032 0.000 1.208 21 N CA -0.617 52.460 53.050 0.045 0.000 0.951 21 N CB 0.549 39.064 38.487 0.046 0.000 1.227 21 N HN 0.454 nan 8.380 nan 0.000 0.488 22 K N 2.714 123.125 120.400 0.019 0.000 2.009 22 K HA -0.181 4.139 4.320 0.000 0.000 0.210 22 K C 1.662 178.261 176.600 -0.002 0.000 1.049 22 K CA 0.994 57.282 56.287 0.002 0.000 0.929 22 K CB -0.584 31.914 32.500 -0.003 0.000 0.714 22 K HN 0.501 nan 8.250 nan 0.000 0.440 23 L N 1.178 122.404 121.223 0.004 0.000 2.141 23 L HA -0.031 4.309 4.340 0.000 0.000 0.209 23 L C 1.781 178.656 176.870 0.008 0.000 1.094 23 L CA 1.850 56.691 54.840 0.002 0.000 0.763 23 L CB -1.153 40.910 42.059 0.007 0.000 0.908 23 L HN 0.332 nan 8.230 nan 0.000 0.437 24 G N -0.630 108.181 108.800 0.020 0.000 3.982 24 G HA2 -0.332 3.628 3.960 0.000 0.000 0.261 24 G HA3 -0.332 3.628 3.960 0.000 0.000 0.261 24 G C 0.870 175.791 174.900 0.035 0.000 0.858 24 G CA 1.158 46.277 45.100 0.033 0.000 0.716 24 G HN 0.746 nan 8.290 nan 0.000 1.446 25 G N -2.102 106.723 108.800 0.042 0.000 3.267 25 G HA2 0.533 4.493 3.960 0.000 0.000 0.200 25 G HA3 0.533 4.493 3.960 0.000 0.000 0.200 25 G C 0.787 175.682 174.900 -0.008 0.000 1.603 25 G CA 0.530 45.662 45.100 0.053 0.000 0.753 25 G HN 0.573 nan 8.290 nan 0.000 0.755 26 I N -1.815 118.730 120.570 -0.041 0.000 5.061 26 I HA 0.287 4.457 4.170 0.000 0.000 0.336 26 I C 0.279 176.113 176.117 -0.471 0.000 1.247 26 I CA -0.146 60.965 61.300 -0.315 0.000 1.418 26 I CB 0.814 38.506 38.000 -0.513 0.000 1.467 26 I HN 0.280 nan 8.210 nan 0.000 0.510 27 W N 1.482 122.805 121.300 0.038 0.000 3.057 27 W HA 0.775 5.435 4.660 0.000 0.000 0.517 27 W C -0.174 176.378 176.519 0.055 0.000 1.448 27 W CA -0.387 56.985 57.345 0.045 0.000 1.218 27 W CB 0.322 29.807 29.460 0.041 0.000 2.655 27 W HN -0.151 nan 8.180 nan 0.000 0.703 28 A N -0.172 122.874 122.820 0.377 0.000 2.596 28 A HA 0.444 4.764 4.320 0.000 0.000 0.305 28 A C -0.673 177.070 177.584 0.265 0.000 1.032 28 A CA -0.889 51.320 52.037 0.287 0.000 0.776 28 A CB -0.459 18.719 19.000 0.296 0.000 1.253 28 A HN 0.597 nan 8.150 nan 0.000 0.402 29 T N 1.014 115.686 114.554 0.198 0.000 2.750 29 T HA 0.195 4.545 4.350 0.000 0.000 0.277 29 T C 0.394 175.221 174.700 0.211 0.000 0.996 29 T CA 0.448 62.621 62.100 0.121 0.000 1.195 29 T CB -0.203 68.681 68.868 0.027 0.000 0.963 29 T HN 0.762 nan 8.240 nan 0.000 0.516 30 R N 4.086 124.671 120.500 0.142 0.000 2.267 30 R HA 0.263 4.603 4.340 0.000 0.000 0.319 30 R C -2.503 173.879 176.300 0.136 0.000 1.067 30 R CA -1.877 54.324 56.100 0.168 0.000 0.936 30 R CB 0.013 30.379 30.300 0.110 0.000 1.006 30 R HN 0.349 nan 8.270 nan 0.000 0.452 31 P HA -0.066 nan 4.420 nan 0.000 0.263 31 P C -0.984 176.352 177.300 0.061 0.000 1.175 31 P CA 0.517 63.694 63.100 0.129 0.000 0.761 31 P CB 0.705 32.520 31.700 0.192 0.000 0.794 32 S N 2.271 117.978 115.700 0.013 0.000 2.562 32 S HA 0.146 4.616 4.470 0.000 0.000 0.275 32 S C -0.093 174.480 174.600 -0.045 0.000 1.281 32 S CA -0.715 57.475 58.200 -0.016 0.000 1.045 32 S CB 0.380 63.562 63.200 -0.030 0.000 0.962 32 S HN 0.376 nan 8.310 nan 0.000 0.503 33 Q N 1.391 121.172 119.800 -0.032 0.000 2.275 33 Q HA 0.319 4.659 4.340 0.000 0.000 0.293 33 Q C 0.760 176.706 176.000 -0.090 0.000 1.129 33 Q CA 0.035 55.814 55.803 -0.040 0.000 0.971 33 Q CB 0.094 28.818 28.738 -0.023 0.000 1.098 33 Q HN 0.844 nan 8.270 nan 0.000 0.386 34 G N 2.623 111.353 108.800 -0.117 0.000 3.187 34 G HA2 0.288 4.248 3.960 0.000 0.000 0.175 34 G HA3 0.288 4.248 3.960 0.000 0.000 0.175 34 G C -1.899 172.904 174.900 -0.163 0.000 1.112 34 G CA -0.457 44.522 45.100 -0.202 0.000 0.821 34 G HN 0.468 nan 8.290 nan 0.000 0.636 35 P HA 0.100 nan 4.420 nan 0.000 0.220 35 P C -0.224 176.841 177.300 -0.392 0.000 1.152 35 P CA 0.878 63.815 63.100 -0.273 0.000 0.812 35 P CB 0.266 31.818 31.700 -0.248 0.000 0.792 36 H N 0.471 119.543 119.070 0.003 0.000 2.569 36 H HA 0.258 4.814 4.556 0.000 0.000 0.357 36 H C 0.458 175.829 175.328 0.072 0.000 1.153 36 H CA -0.859 55.236 56.048 0.079 0.000 1.193 36 H CB 2.089 31.942 29.762 0.152 0.000 1.602 36 H HN 0.068 nan 8.280 nan 0.000 0.523 37 K N 1.575 122.106 120.400 0.219 0.000 2.319 37 K HA 0.085 4.405 4.320 0.000 0.000 0.265 37 K C 1.045 177.749 176.600 0.172 0.000 1.000 37 K CA -0.542 55.835 56.287 0.150 0.000 0.943 37 K CB 1.316 33.892 32.500 0.128 0.000 0.950 37 K HN 0.418 nan 8.250 nan 0.000 0.485 38 L N 0.930 122.227 121.223 0.123 0.000 1.976 38 L HA -0.313 4.027 4.340 0.000 0.000 0.223 38 L C 2.802 179.756 176.870 0.140 0.000 1.081 38 L CA 1.734 56.648 54.840 0.124 0.000 0.784 38 L CB -0.334 41.768 42.059 0.071 0.000 0.896 38 L HN 0.711 nan 8.230 nan 0.000 0.438 39 R N 0.149 120.706 120.500 0.096 0.000 2.081 39 R HA -0.094 4.246 4.340 0.000 0.000 0.235 39 R C 0.769 177.194 176.300 0.208 0.000 1.131 39 R CA 0.990 57.134 56.100 0.074 0.000 0.960 39 R CB -0.677 29.656 30.300 0.054 0.000 0.856 39 R HN 0.507 nan 8.270 nan 0.000 0.436 40 E N 1.870 122.245 120.200 0.291 0.000 1.964 40 E HA 0.101 4.451 4.350 0.000 0.000 0.264 40 E C -0.479 176.405 176.600 0.474 0.000 1.120 40 E CA -0.210 56.471 56.400 0.468 0.000 1.061 40 E CB 0.271 30.206 29.700 0.391 0.000 1.190 40 E HN 0.228 nan 8.360 nan 0.000 0.459 41 S N 1.449 117.465 115.700 0.526 0.000 2.627 41 S HA 0.375 4.845 4.470 0.000 0.000 0.268 41 S C -1.752 173.014 174.600 0.276 0.000 1.130 41 S CA -1.096 57.355 58.200 0.418 0.000 0.819 41 S CB 1.469 64.842 63.200 0.288 0.000 1.100 41 S HN 0.172 nan 8.310 nan 0.000 0.465 42 L N 2.181 123.508 121.223 0.174 0.000 2.518 42 L HA 0.579 4.919 4.340 0.000 0.000 0.262 42 L C -2.789 173.960 176.870 -0.200 0.000 0.982 42 L CA -1.629 53.087 54.840 -0.206 0.000 0.873 42 L CB 1.788 43.868 42.059 0.035 0.000 1.198 42 L HN 0.662 nan 8.230 nan 0.000 0.427 43 P HA 0.092 nan 4.420 nan 0.000 0.268 43 P C 1.243 178.419 177.300 -0.206 0.000 1.204 43 P CA -0.235 62.747 63.100 -0.198 0.000 0.768 43 P CB 1.215 32.776 31.700 -0.233 0.000 0.842 44 L N 2.598 123.771 121.223 -0.082 0.000 1.997 44 L HA -0.311 4.029 4.340 0.000 0.000 0.216 44 L C 2.851 179.638 176.870 -0.139 0.000 1.074 44 L CA 2.779 57.560 54.840 -0.098 0.000 0.763 44 L CB -1.675 40.350 42.059 -0.057 0.000 0.890 44 L HN 0.476 nan 8.230 nan 0.000 0.434 45 S N -0.262 115.364 115.700 -0.123 0.000 2.389 45 S HA -0.213 4.257 4.470 0.000 0.000 0.231 45 S C 1.877 176.384 174.600 -0.156 0.000 1.052 45 S CA 1.864 59.995 58.200 -0.115 0.000 1.053 45 S CB -1.071 62.075 63.200 -0.089 0.000 0.886 45 S HN 0.220 nan 8.310 nan 0.000 0.456 46 V N 1.623 121.380 119.914 -0.260 0.000 2.358 46 V HA -0.062 4.058 4.120 0.000 0.000 0.246 46 V C 2.521 178.473 176.094 -0.237 0.000 1.047 46 V CA 1.620 63.729 62.300 -0.318 0.000 1.035 46 V CB -0.970 30.454 31.823 -0.666 0.000 0.658 46 V HN 0.497 nan 8.190 nan 0.000 0.452 47 L N 0.155 121.238 121.223 -0.234 0.000 2.079 47 L HA -0.157 4.183 4.340 0.000 0.000 0.210 47 L C 2.020 178.781 176.870 -0.182 0.000 1.081 47 L CA 2.080 56.805 54.840 -0.193 0.000 0.752 47 L CB -0.515 41.438 42.059 -0.177 0.000 0.896 47 L HN 0.338 nan 8.230 nan 0.000 0.433 48 L N -3.012 118.121 121.223 -0.150 0.000 2.269 48 L HA 0.077 4.417 4.340 0.000 0.000 0.200 48 L C 2.328 179.177 176.870 -0.036 0.000 1.069 48 L CA 0.273 55.045 54.840 -0.114 0.000 0.804 48 L CB -0.898 41.102 42.059 -0.097 0.000 0.987 48 L HN -0.017 nan 8.230 nan 0.000 0.468 49 K N 1.161 121.535 120.400 -0.043 0.000 1.963 49 K HA -0.145 4.175 4.320 0.000 0.000 0.216 49 K C 2.042 178.638 176.600 -0.008 0.000 1.045 49 K CA 1.967 58.245 56.287 -0.015 0.000 0.954 49 K CB -0.126 32.360 32.500 -0.024 0.000 0.732 49 K HN 0.143 nan 8.250 nan 0.000 0.442 50 E N 0.199 120.382 120.200 -0.029 0.000 2.158 50 E HA -0.076 4.274 4.350 0.000 0.000 0.191 50 E C 1.812 178.405 176.600 -0.012 0.000 0.982 50 E CA 0.782 57.174 56.400 -0.012 0.000 0.823 50 E CB 0.060 29.752 29.700 -0.013 0.000 0.766 50 E HN 0.095 nan 8.360 nan 0.000 0.468 51 R N 0.461 120.936 120.500 -0.043 0.000 2.060 51 R HA 0.131 4.471 4.340 0.000 0.000 0.206 51 R C 2.024 178.315 176.300 -0.014 0.000 1.226 51 R CA 0.958 57.034 56.100 -0.040 0.000 1.002 51 R CB -0.880 29.364 30.300 -0.094 0.000 0.791 51 R HN 0.077 nan 8.270 nan 0.000 0.489 52 L N 0.335 121.526 121.223 -0.053 0.000 2.013 52 L HA -0.199 4.141 4.340 0.000 0.000 0.212 52 L C 1.075 178.052 176.870 0.178 0.000 1.073 52 L CA 1.761 56.621 54.840 0.034 0.000 0.753 52 L CB -0.397 41.592 42.059 -0.117 0.000 0.890 52 L HN 0.622 nan 8.230 nan 0.000 0.432 53 N N -3.349 115.433 118.700 0.137 0.000 3.016 53 N HA -0.216 4.524 4.740 0.000 0.000 0.223 53 N C 0.742 176.339 175.510 0.145 0.000 0.922 53 N CA 0.611 53.725 53.050 0.106 0.000 0.998 53 N CB -1.139 37.389 38.487 0.068 0.000 1.064 53 N HN 0.256 nan 8.380 nan 0.000 0.566 54 Y N 0.460 120.736 120.300 -0.039 0.000 2.181 54 Y HA 0.130 4.680 4.550 0.000 0.000 0.288 54 Y C 1.984 177.869 175.900 -0.025 0.000 1.146 54 Y CA 1.902 59.985 58.100 -0.029 0.000 1.164 54 Y CB -0.450 37.987 38.460 -0.038 0.000 0.982 54 Y HN 0.342 nan 8.280 nan 0.000 0.515 55 A N -1.431 121.473 122.820 0.140 0.000 2.388 55 A HA 0.560 4.880 4.320 0.000 0.000 0.280 55 A C 0.300 177.906 177.584 0.038 0.000 1.377 55 A CA 0.051 52.126 52.037 0.062 0.000 0.863 55 A CB 0.402 19.420 19.000 0.031 0.000 1.416 55 A HN 0.247 nan 8.150 nan 0.000 0.517 56 L N -2.248 118.988 121.223 0.021 0.000 2.624 56 L HA 0.207 4.547 4.340 0.000 0.000 0.165 56 L C 0.323 177.200 176.870 0.012 0.000 1.554 56 L CA 0.605 55.454 54.840 0.015 0.000 1.041 56 L CB -0.534 41.532 42.059 0.012 0.000 1.806 56 L HN 0.907 nan 8.230 nan 0.000 0.491 57 N N 0.219 118.925 118.700 0.011 0.000 2.297 57 N HA 0.178 4.918 4.740 0.000 0.000 0.232 57 N C 1.039 176.553 175.510 0.007 0.000 1.311 57 N CA 1.169 54.226 53.050 0.011 0.000 0.897 57 N CB 0.813 39.306 38.487 0.009 0.000 1.137 57 N HN 0.508 nan 8.380 nan 0.000 0.449 58 G N 0.557 109.361 108.800 0.007 0.000 2.418 58 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 58 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 58 G C 1.413 176.309 174.900 -0.005 0.000 1.158 58 G CA 0.555 45.655 45.100 -0.000 0.000 0.771 58 G HN 0.717 nan 8.290 nan 0.000 0.545 59 R N 0.475 120.973 120.500 -0.003 0.000 2.152 59 R HA -0.087 4.253 4.340 0.000 0.000 0.232 59 R C 1.869 178.167 176.300 -0.003 0.000 1.117 59 R CA 1.352 57.449 56.100 -0.005 0.000 0.981 59 R CB -0.356 29.942 30.300 -0.003 0.000 0.870 59 R HN 0.255 nan 8.270 nan 0.000 0.451 60 D N -0.015 120.385 120.400 0.001 0.000 2.116 60 D HA -0.171 4.469 4.640 0.000 0.000 0.193 60 D C 1.845 178.146 176.300 0.002 0.000 0.998 60 D CA 1.502 55.505 54.000 0.005 0.000 0.836 60 D CB 0.005 40.812 40.800 0.011 0.000 0.951 60 D HN 0.107 nan 8.370 nan 0.000 0.449 61 V N 1.064 120.975 119.914 -0.006 0.000 2.223 61 V HA -0.245 3.875 4.120 0.000 0.000 0.244 61 V C 2.542 178.626 176.094 -0.017 0.000 1.045 61 V CA 2.081 64.372 62.300 -0.015 0.000 1.000 61 V CB -0.913 30.894 31.823 -0.026 0.000 0.635 61 V HN 0.213 nan 8.190 nan 0.000 0.445 62 T N 0.770 115.314 114.554 -0.017 0.000 2.774 62 T HA -0.278 4.072 4.350 0.000 0.000 0.264 62 T C 1.629 176.320 174.700 -0.015 0.000 1.037 62 T CA 2.035 64.124 62.100 -0.018 0.000 1.152 62 T CB -0.377 68.481 68.868 -0.016 0.000 0.842 62 T HN 0.307 nan 8.240 nan 0.000 0.483 63 L N -0.099 121.118 121.223 -0.009 0.000 2.013 63 L HA 0.042 4.382 4.340 0.000 0.000 0.204 63 L C 2.504 179.370 176.870 -0.007 0.000 1.081 63 L CA 1.207 56.044 54.840 -0.005 0.000 0.751 63 L CB -0.755 41.305 42.059 0.002 0.000 0.901 63 L HN 0.206 nan 8.230 nan 0.000 0.440 64 I N 0.568 121.136 120.570 -0.003 0.000 2.121 64 I HA -0.383 3.787 4.170 0.000 0.000 0.243 64 I C 2.381 178.482 176.117 -0.025 0.000 1.047 64 I CA 1.777 63.074 61.300 -0.005 0.000 1.308 64 I CB -0.455 37.544 38.000 -0.001 0.000 1.015 64 I HN 0.297 nan 8.210 nan 0.000 0.410 65 L N -0.372 120.829 121.223 -0.037 0.000 2.492 65 L HA -0.007 4.333 4.340 0.000 0.000 0.223 65 L C 1.852 178.694 176.870 -0.047 0.000 1.132 65 L CA 0.579 55.386 54.840 -0.054 0.000 0.850 65 L CB -0.596 41.428 42.059 -0.057 0.000 0.966 65 L HN 0.355 nan 8.230 nan 0.000 0.454 66 N N -0.753 117.928 118.700 -0.032 0.000 2.368 66 N HA -0.042 4.698 4.740 0.000 0.000 0.178 66 N C 0.382 175.879 175.510 -0.021 0.000 1.076 66 N CA 0.131 53.165 53.050 -0.027 0.000 0.889 66 N CB 0.534 39.009 38.487 -0.021 0.000 1.040 66 N HN 0.224 nan 8.380 nan 0.000 0.463 67 D N 1.759 122.149 120.400 -0.016 0.000 2.493 67 D HA -0.046 4.594 4.640 0.000 0.000 0.240 67 D C 0.322 176.616 176.300 -0.009 0.000 1.142 67 D CA 0.278 54.274 54.000 -0.008 0.000 0.872 67 D CB 0.799 41.599 40.800 0.000 0.000 1.173 67 D HN 0.049 nan 8.370 nan 0.000 0.467 68 K N 2.657 123.054 120.400 -0.004 0.000 2.699 68 K HA -0.103 4.217 4.320 0.000 0.000 0.197 68 K C 0.971 177.575 176.600 0.007 0.000 1.017 68 K CA 0.528 56.814 56.287 -0.002 0.000 1.006 68 K CB 0.283 32.784 32.500 0.002 0.000 0.819 68 K HN 0.499 nan 8.250 nan 0.000 0.493 69 E N 0.332 120.538 120.200 0.011 0.000 2.372 69 E HA 0.013 4.363 4.350 0.000 0.000 0.201 69 E C -0.620 176.005 176.600 0.041 0.000 0.938 69 E CA -0.022 56.395 56.400 0.029 0.000 0.944 69 E CB 0.478 30.198 29.700 0.035 0.000 0.937 69 E HN 0.203 nan 8.360 nan 0.000 0.495 70 Q N 0.737 120.540 119.800 0.006 0.000 2.336 70 Q HA -0.121 4.219 4.340 0.000 0.000 0.332 70 Q C -0.271 175.758 176.000 0.049 0.000 1.265 70 Q CA 0.104 55.888 55.803 -0.032 0.000 0.828 70 Q CB -0.882 27.840 28.738 -0.026 0.000 0.984 70 Q HN 0.286 nan 8.270 nan 0.000 0.317 71 N N 0.109 118.814 118.700 0.008 0.000 2.220 71 N HA 0.093 4.833 4.740 0.000 0.000 0.195 71 N C 0.263 175.813 175.510 0.067 0.000 1.123 71 N CA 0.925 54.017 53.050 0.070 0.000 0.874 71 N CB 1.245 39.758 38.487 0.043 0.000 0.995 71 N HN 0.376 nan 8.380 nan 0.000 0.498 72 V N -1.227 118.649 119.914 -0.063 0.000 2.531 72 V HA 0.655 4.775 4.120 0.000 0.000 0.301 72 V C -1.122 174.817 176.094 -0.258 0.000 1.034 72 V CA -0.875 61.374 62.300 -0.086 0.000 0.865 72 V CB 0.975 32.709 31.823 -0.149 0.000 0.995 72 V HN -0.180 nan 8.190 nan 0.000 0.424 73 F N 2.982 122.883 119.950 -0.080 0.000 2.520 73 F HA 0.807 5.334 4.527 0.000 0.000 0.322 73 F C -0.076 175.672 175.800 -0.086 0.000 1.103 73 F CA -0.880 57.073 58.000 -0.078 0.000 0.926 73 F CB 2.575 41.553 39.000 -0.038 0.000 1.154 73 F HN 0.437 nan 8.300 nan 0.000 0.453 74 V N 2.576 122.490 119.914 0.000 0.000 2.444 74 V HA 0.282 4.402 4.120 0.000 0.000 0.294 74 V C -0.790 175.328 176.094 0.040 0.000 1.022 74 V CA -1.279 61.001 62.300 -0.033 0.000 0.850 74 V CB 1.359 33.031 31.823 -0.253 0.000 0.992 74 V HN 0.796 nan 8.190 nan 0.000 0.426 75 D N 4.215 124.671 120.400 0.093 0.000 2.740 75 D HA -0.194 4.446 4.640 0.000 0.000 0.231 75 D C 1.328 177.699 176.300 0.118 0.000 1.194 75 D CA 1.513 55.577 54.000 0.107 0.000 0.673 75 D CB -0.846 40.010 40.800 0.093 0.000 0.995 75 D HN 1.482 nan 8.370 nan 0.000 0.411 76 G N -0.172 108.714 108.800 0.145 0.000 2.203 76 G HA2 -0.366 3.594 3.960 0.000 0.000 0.263 76 G HA3 -0.366 3.594 3.960 0.000 0.000 0.263 76 G C 0.218 175.261 174.900 0.240 0.000 1.012 76 G CA 1.139 46.335 45.100 0.160 0.000 0.749 76 G HN 0.560 nan 8.290 nan 0.000 0.512 77 K N -1.164 119.385 120.400 0.249 0.000 2.443 77 K HA 0.674 4.994 4.320 0.000 0.000 0.251 77 K C -0.084 176.457 176.600 -0.098 0.000 0.972 77 K CA -1.079 55.288 56.287 0.132 0.000 0.833 77 K CB 2.687 35.203 32.500 0.027 0.000 1.317 77 K HN 0.035 nan 8.250 nan 0.000 0.441 78 V N 2.304 122.026 119.914 -0.320 0.000 2.607 78 V HA 0.416 4.536 4.120 0.000 0.000 0.289 78 V C -0.104 175.736 176.094 -0.423 0.000 1.053 78 V CA -0.549 61.332 62.300 -0.699 0.000 0.996 78 V CB 0.889 32.374 31.823 -0.563 0.000 0.995 78 V HN 0.584 nan 8.190 nan 0.000 0.476 79 R N 3.677 123.912 120.500 -0.441 0.000 2.621 79 R HA 0.565 4.905 4.340 0.000 0.000 0.284 79 R C -0.478 175.690 176.300 -0.221 0.000 0.998 79 R CA -0.644 55.264 56.100 -0.320 0.000 0.895 79 R CB 2.095 32.116 30.300 -0.465 0.000 1.195 79 R HN 0.649 nan 8.270 nan 0.000 0.450 80 R N 0.664 121.089 120.500 -0.125 0.000 2.661 80 R HA 0.152 4.492 4.340 0.000 0.000 0.429 80 R C -0.832 175.448 176.300 -0.034 0.000 1.044 80 R CA -0.394 55.656 56.100 -0.084 0.000 1.065 80 R CB 0.681 30.935 30.300 -0.077 0.000 1.377 80 R HN 0.466 nan 8.270 nan 0.000 0.600 81 D N 0.348 120.747 120.400 -0.002 0.000 2.440 81 D HA 0.165 4.805 4.640 0.000 0.000 0.239 81 D C 0.724 177.040 176.300 0.028 0.000 1.084 81 D CA -0.583 53.439 54.000 0.037 0.000 0.843 81 D CB 1.310 42.176 40.800 0.110 0.000 1.097 81 D HN -0.159 nan 8.370 nan 0.000 0.531 82 K N 2.199 122.598 120.400 -0.002 0.000 2.259 82 K HA -0.127 4.193 4.320 0.000 0.000 0.206 82 K C 1.120 177.709 176.600 -0.017 0.000 1.044 82 K CA 1.423 57.699 56.287 -0.019 0.000 0.931 82 K CB 0.029 32.513 32.500 -0.027 0.000 0.726 82 K HN 0.487 nan 8.250 nan 0.000 0.467 83 G N -0.166 108.641 108.800 0.012 0.000 4.885 83 G HA2 0.044 4.004 3.960 0.000 0.000 0.263 83 G HA3 0.044 4.004 3.960 0.000 0.000 0.263 83 G C -1.154 173.780 174.900 0.057 0.000 1.168 83 G CA -0.561 44.545 45.100 0.010 0.000 0.906 83 G HN 0.122 nan 8.290 nan 0.000 0.575 84 Y N 2.912 123.195 120.300 -0.029 0.000 2.544 84 Y HA 0.293 4.843 4.550 -0.000 0.000 0.330 84 Y C -1.831 174.082 175.900 0.021 0.000 1.136 84 Y CA -2.039 56.061 58.100 0.001 0.000 1.417 84 Y CB 1.146 39.600 38.460 -0.011 0.000 1.229 84 Y HN 0.123 nan 8.280 nan 0.000 0.532 85 P HA -0.000 nan 4.420 nan 0.000 0.252 85 P C -0.582 176.848 177.300 0.216 0.000 1.727 85 P CA -0.223 62.910 63.100 0.055 0.000 1.134 85 P CB -0.619 31.100 31.700 0.032 0.000 1.876 86 T N 0.922 115.642 114.554 0.277 0.000 2.829 86 T HA 0.403 4.753 4.350 0.000 0.000 0.293 86 T C 0.843 175.554 174.700 0.019 0.000 0.970 86 T CA -0.310 61.936 62.100 0.243 0.000 1.168 86 T CB 0.665 69.625 68.868 0.153 0.000 0.911 86 T HN 0.304 nan 8.240 nan 0.000 0.535 87 G N 2.400 110.963 108.800 -0.396 0.000 2.887 87 G HA2 0.572 4.532 3.960 0.000 0.000 0.277 87 G HA3 0.572 4.532 3.960 0.000 0.000 0.277 87 G C -0.508 174.117 174.900 -0.459 0.000 1.346 87 G CA -1.278 43.140 45.100 -1.138 0.000 1.058 87 G HN 0.861 nan 8.290 nan 0.000 0.535 88 L N 0.407 121.503 121.223 -0.211 0.000 2.525 88 L HA 0.203 4.543 4.340 0.000 0.000 0.278 88 L C 1.114 178.168 176.870 0.307 0.000 1.218 88 L CA 0.563 55.470 54.840 0.111 0.000 0.878 88 L CB -0.091 42.127 42.059 0.267 0.000 1.127 88 L HN 0.667 nan 8.230 nan 0.000 0.492 89 M N 2.214 121.956 119.600 0.236 0.000 2.732 89 M HA -0.226 4.254 4.480 0.000 0.000 0.207 89 M C -0.583 175.868 176.300 0.251 0.000 0.513 89 M CA 0.594 56.042 55.300 0.246 0.000 0.652 89 M CB -2.135 30.688 32.600 0.371 0.000 2.410 89 M HN 0.664 nan 8.290 nan 0.000 0.660 90 D N -0.244 120.268 120.400 0.187 0.000 2.440 90 D HA 0.752 5.392 4.640 0.000 0.000 0.258 90 D C 0.152 176.540 176.300 0.145 0.000 1.092 90 D CA -0.303 53.807 54.000 0.183 0.000 1.016 90 D CB 1.658 42.565 40.800 0.178 0.000 1.141 90 D HN 0.065 nan 8.370 nan 0.000 0.552 91 V N 0.932 120.932 119.914 0.142 0.000 2.447 91 V HA 0.340 4.460 4.120 0.000 0.000 0.292 91 V C -0.245 175.926 176.094 0.130 0.000 1.021 91 V CA -0.902 61.479 62.300 0.134 0.000 0.850 91 V CB 1.479 33.378 31.823 0.127 0.000 1.005 91 V HN 0.367 nan 8.190 nan 0.000 0.426 92 V N 2.387 122.391 119.914 0.150 0.000 2.417 92 V HA 0.712 4.832 4.120 0.000 0.000 0.291 92 V C -0.220 175.982 176.094 0.180 0.000 1.024 92 V CA -0.841 61.535 62.300 0.126 0.000 0.861 92 V CB 1.624 33.480 31.823 0.056 0.000 0.985 92 V HN 0.910 nan 8.190 nan 0.000 0.436 93 R N 4.117 124.715 120.500 0.164 0.000 2.494 93 R HA 0.664 5.004 4.340 0.000 0.000 0.305 93 R C -1.144 175.250 176.300 0.157 0.000 0.959 93 R CA -0.873 55.324 56.100 0.162 0.000 0.864 93 R CB 1.739 32.094 30.300 0.091 0.000 1.159 93 R HN 0.879 nan 8.270 nan 0.000 0.446 94 I N 4.882 125.518 120.570 0.110 0.000 2.276 94 I HA 0.028 4.198 4.170 0.000 0.000 0.290 94 I C 1.205 177.386 176.117 0.105 0.000 1.109 94 I CA -0.316 61.017 61.300 0.054 0.000 1.229 94 I CB 1.125 39.087 38.000 -0.063 0.000 1.452 94 I HN 0.774 nan 8.210 nan 0.000 0.497 95 E N 5.480 125.784 120.200 0.174 0.000 2.154 95 E HA -0.301 4.049 4.350 0.000 0.000 0.240 95 E C 1.581 178.234 176.600 0.087 0.000 1.059 95 E CA 1.956 58.436 56.400 0.133 0.000 0.954 95 E CB 0.040 29.902 29.700 0.270 0.000 0.842 95 E HN 0.320 nan 8.360 nan 0.000 0.508 96 K N -0.686 119.777 120.400 0.105 0.000 2.587 96 K HA -0.126 4.194 4.320 0.000 0.000 0.196 96 K C 1.058 177.718 176.600 0.100 0.000 1.046 96 K CA 1.593 57.937 56.287 0.094 0.000 0.930 96 K CB -0.275 32.287 32.500 0.104 0.000 0.771 96 K HN 0.343 nan 8.250 nan 0.000 0.492 97 T N -1.198 113.422 114.554 0.110 0.000 3.186 97 T HA -0.036 4.314 4.350 0.000 0.000 0.292 97 T C -0.238 174.516 174.700 0.090 0.000 0.915 97 T CA -0.438 61.733 62.100 0.119 0.000 0.902 97 T CB 0.480 69.468 68.868 0.201 0.000 1.192 97 T HN 0.141 nan 8.240 nan 0.000 0.563 98 D N 2.643 123.082 120.400 0.065 0.000 2.689 98 D HA -0.127 4.513 4.640 0.000 0.000 0.237 98 D C -0.511 175.824 176.300 0.058 0.000 1.148 98 D CA 0.613 54.632 54.000 0.032 0.000 0.656 98 D CB -0.318 40.484 40.800 0.004 0.000 1.050 98 D HN 0.352 nan 8.370 nan 0.000 0.426 99 Q N 0.092 119.966 119.800 0.123 0.000 2.235 99 Q HA 0.480 4.820 4.340 0.000 0.000 0.250 99 Q C -0.184 175.937 176.000 0.201 0.000 0.909 99 Q CA -0.213 55.714 55.803 0.205 0.000 0.910 99 Q CB 1.873 30.883 28.738 0.452 0.000 1.223 99 Q HN 0.093 nan 8.270 nan 0.000 0.432 100 S N 2.428 118.128 115.700 -0.001 0.000 2.605 100 S HA 0.676 5.146 4.470 0.000 0.000 0.308 100 S C -1.032 173.441 174.600 -0.212 0.000 1.113 100 S CA -0.525 57.684 58.200 0.016 0.000 1.049 100 S CB 0.428 63.607 63.200 -0.035 0.000 1.001 100 S HN 0.333 nan 8.310 nan 0.000 0.480 101 F N 1.376 121.328 119.950 0.005 0.000 2.561 101 F HA 0.599 5.126 4.527 0.000 0.000 0.321 101 F C 0.568 176.376 175.800 0.012 0.000 1.065 101 F CA -1.108 56.894 58.000 0.003 0.000 0.934 101 F CB 1.075 40.068 39.000 -0.011 0.000 1.215 101 F HN 0.181 nan 8.300 nan 0.000 0.471 102 R N 1.968 122.575 120.500 0.179 0.000 2.346 102 R HA 0.448 4.788 4.340 0.000 0.000 0.311 102 R C -0.913 175.442 176.300 0.091 0.000 0.983 102 R CA -0.659 55.502 56.100 0.101 0.000 0.880 102 R CB 1.423 31.745 30.300 0.037 0.000 1.100 102 R HN 0.448 nan 8.270 nan 0.000 0.453 103 I N 6.301 126.901 120.570 0.050 0.000 2.282 103 I HA 0.288 4.458 4.170 0.000 0.000 0.290 103 I C 0.003 176.062 176.117 -0.095 0.000 1.090 103 I CA -0.180 61.094 61.300 -0.043 0.000 1.231 103 I CB -0.065 37.901 38.000 -0.056 0.000 1.434 103 I HN 0.312 nan 8.210 nan 0.000 0.487 104 L N 5.869 127.030 121.223 -0.103 0.000 2.388 104 L HA 0.466 4.806 4.340 0.000 0.000 0.264 104 L C -0.734 176.133 176.870 -0.005 0.000 0.998 104 L CA -0.980 53.865 54.840 0.009 0.000 0.817 104 L CB 2.184 44.250 42.059 0.011 0.000 1.338 104 L HN 0.210 nan 8.230 nan 0.000 0.414 105 Y N 0.329 120.677 120.300 0.080 0.000 2.301 105 Y HA 0.105 4.655 4.550 -0.000 0.000 0.328 105 Y C 0.927 176.941 175.900 0.190 0.000 1.242 105 Y CA 0.045 58.211 58.100 0.110 0.000 1.323 105 Y CB 0.472 38.996 38.460 0.107 0.000 1.266 105 Y HN 0.534 nan 8.280 nan 0.000 0.527 106 D N -0.150 120.451 120.400 0.336 0.000 2.058 106 D HA -0.073 4.567 4.640 0.000 0.000 0.258 106 D C 1.138 177.584 176.300 0.243 0.000 1.192 106 D CA 1.423 55.566 54.000 0.238 0.000 0.967 106 D CB 0.409 41.334 40.800 0.208 0.000 1.217 106 D HN 0.702 nan 8.370 nan 0.000 0.515 107 T N -3.072 111.592 114.554 0.182 0.000 3.004 107 T HA 0.202 4.552 4.350 0.000 0.000 0.266 107 T C 0.952 175.743 174.700 0.151 0.000 0.986 107 T CA -0.257 61.938 62.100 0.159 0.000 0.902 107 T CB 0.433 69.370 68.868 0.114 0.000 1.118 107 T HN 0.130 nan 8.240 nan 0.000 0.522 108 K N 1.193 121.687 120.400 0.156 0.000 2.387 108 K HA 0.392 4.712 4.320 0.000 0.000 0.203 108 K C 1.202 177.906 176.600 0.172 0.000 1.030 108 K CA 0.348 56.719 56.287 0.140 0.000 1.099 108 K CB 0.928 33.500 32.500 0.120 0.000 0.863 108 K HN 0.491 nan 8.250 nan 0.000 0.529 109 G N 2.869 111.808 108.800 0.232 0.000 2.176 109 G HA2 -0.308 3.652 3.960 0.000 0.000 0.252 109 G HA3 -0.308 3.652 3.960 0.000 0.000 0.252 109 G C -0.331 174.810 174.900 0.402 0.000 1.024 109 G CA 0.080 45.382 45.100 0.337 0.000 0.755 109 G HN 0.330 nan 8.290 nan 0.000 0.507 110 R N -0.966 119.729 120.500 0.324 0.000 2.532 110 R HA 0.640 4.980 4.340 0.000 0.000 0.295 110 R C -0.348 176.145 176.300 0.321 0.000 0.968 110 R CA -1.081 55.195 56.100 0.292 0.000 0.916 110 R CB 1.070 31.490 30.300 0.200 0.000 1.124 110 R HN -0.004 nan 8.270 nan 0.000 0.463 111 F N 1.852 121.781 119.950 -0.034 0.000 2.541 111 F HA 0.076 4.603 4.527 0.000 0.000 0.378 111 F C 0.388 176.172 175.800 -0.027 0.000 1.068 111 F CA -0.206 57.712 58.000 -0.136 0.000 1.199 111 F CB 0.563 39.466 39.000 -0.161 0.000 1.091 111 F HN 0.119 nan 8.300 nan 0.000 0.555 112 V N 5.505 125.473 119.914 0.089 0.000 2.715 112 V HA 0.406 4.526 4.120 0.000 0.000 0.310 112 V C -0.077 176.068 176.094 0.084 0.000 1.054 112 V CA -1.055 61.303 62.300 0.097 0.000 0.928 112 V CB 2.266 34.147 31.823 0.097 0.000 1.007 112 V HN 0.413 nan 8.190 nan 0.000 0.437 113 L N 3.942 125.243 121.223 0.130 0.000 2.276 113 L HA 0.500 4.840 4.340 0.000 0.000 0.286 113 L C -0.011 177.038 176.870 0.298 0.000 1.024 113 L CA -0.539 54.441 54.840 0.232 0.000 0.826 113 L CB 1.295 43.473 42.059 0.198 0.000 1.211 113 L HN 0.508 nan 8.230 nan 0.000 0.422 114 K N 2.461 122.985 120.400 0.207 0.000 2.172 114 K HA 0.302 4.622 4.320 0.000 0.000 0.276 114 K C -0.221 176.300 176.600 -0.132 0.000 1.013 114 K CA -0.256 56.063 56.287 0.053 0.000 0.913 114 K CB 1.713 34.212 32.500 -0.000 0.000 1.055 114 K HN 0.591 nan 8.250 nan 0.000 0.461 115 S N 4.571 120.102 115.700 -0.282 0.000 2.489 115 S HA 0.436 4.906 4.470 0.000 0.000 0.277 115 S C 0.213 174.616 174.600 -0.328 0.000 1.230 115 S CA -0.957 56.889 58.200 -0.590 0.000 1.053 115 S CB 0.704 63.645 63.200 -0.432 0.000 0.955 115 S HN 0.336 nan 8.310 nan 0.000 0.488 116 L N 2.699 123.725 121.223 -0.328 0.000 2.332 116 L HA 0.604 4.944 4.340 0.000 0.000 0.269 116 L C 0.815 177.608 176.870 -0.128 0.000 1.016 116 L CA -0.505 54.239 54.840 -0.159 0.000 0.809 116 L CB 1.883 43.888 42.059 -0.089 0.000 1.280 116 L HN 0.993 nan 8.230 nan 0.000 0.447 117 S N -0.151 115.507 115.700 -0.069 0.000 2.617 117 S HA 0.284 4.754 4.470 0.000 0.000 0.283 117 S C 0.734 175.320 174.600 -0.024 0.000 1.189 117 S CA -0.707 57.464 58.200 -0.048 0.000 1.036 117 S CB 1.412 64.593 63.200 -0.033 0.000 1.014 117 S HN 0.576 nan 8.310 nan 0.000 0.522 118 K N 0.599 120.985 120.400 -0.022 0.000 2.374 118 K HA -0.167 4.153 4.320 0.000 0.000 0.202 118 K C 1.483 178.089 176.600 0.011 0.000 1.044 118 K CA 1.380 57.659 56.287 -0.014 0.000 0.933 118 K CB -0.111 32.377 32.500 -0.020 0.000 0.745 118 K HN 0.558 nan 8.250 nan 0.000 0.474 119 E N 1.143 121.360 120.200 0.029 0.000 2.016 119 E HA -0.141 4.209 4.350 0.000 0.000 0.190 119 E C 1.896 178.600 176.600 0.172 0.000 0.985 119 E CA 1.346 57.797 56.400 0.084 0.000 0.802 119 E CB -0.058 29.677 29.700 0.058 0.000 0.762 119 E HN 0.283 nan 8.360 nan 0.000 0.448 120 E N 1.025 121.300 120.200 0.126 0.000 2.152 120 E HA -0.019 4.331 4.350 0.000 0.000 0.192 120 E C 1.801 178.512 176.600 0.185 0.000 0.983 120 E CA 0.917 57.428 56.400 0.183 0.000 0.818 120 E CB -0.335 29.412 29.700 0.078 0.000 0.758 120 E HN 0.243 nan 8.360 nan 0.000 0.467 121 A N 0.971 123.846 122.820 0.091 0.000 2.204 121 A HA -0.305 4.015 4.320 0.000 0.000 0.220 121 A C 1.977 179.595 177.584 0.057 0.000 1.165 121 A CA 1.711 53.785 52.037 0.062 0.000 0.671 121 A CB -0.437 18.574 19.000 0.018 0.000 0.792 121 A HN 0.128 nan 8.150 nan 0.000 0.473 122 K N -1.550 118.877 120.400 0.046 0.000 2.044 122 K HA 0.009 4.329 4.320 0.000 0.000 0.204 122 K C -0.375 176.157 176.600 -0.113 0.000 1.045 122 K CA 0.500 56.714 56.287 -0.122 0.000 0.951 122 K CB -0.069 32.225 32.500 -0.343 0.000 0.738 122 K HN 0.482 nan 8.250 nan 0.000 0.443 123 Y N 1.205 121.560 120.300 0.091 0.000 2.320 123 Y HA 0.311 4.861 4.550 -0.000 0.000 0.324 123 Y C -0.021 175.982 175.900 0.171 0.000 1.190 123 Y CA -0.618 57.569 58.100 0.145 0.000 1.215 123 Y CB 0.902 39.445 38.460 0.139 0.000 1.221 123 Y HN -0.110 nan 8.280 nan 0.000 0.486 124 K N 2.926 123.558 120.400 0.388 0.000 2.422 124 K HA 0.528 4.848 4.320 0.000 0.000 0.251 124 K C -1.864 174.925 176.600 0.317 0.000 0.933 124 K CA -0.669 55.797 56.287 0.298 0.000 0.798 124 K CB 1.492 34.139 32.500 0.245 0.000 1.238 124 K HN 0.808 nan 8.250 nan 0.000 0.428 125 L N 5.314 126.693 121.223 0.259 0.000 2.281 125 L HA 0.357 4.697 4.340 0.000 0.000 0.285 125 L C -0.644 176.503 176.870 0.461 0.000 1.074 125 L CA -0.620 54.376 54.840 0.259 0.000 0.817 125 L CB 0.674 42.751 42.059 0.030 0.000 1.168 125 L HN 0.507 nan 8.230 nan 0.000 0.434 126 L N 4.868 126.347 121.223 0.426 0.000 2.329 126 L HA 0.504 4.844 4.340 0.000 0.000 0.279 126 L C -0.219 176.875 176.870 0.374 0.000 1.014 126 L CA -0.640 54.453 54.840 0.422 0.000 0.814 126 L CB 1.946 44.105 42.059 0.168 0.000 1.257 126 L HN 0.508 nan 8.230 nan 0.000 0.424 127 K N 1.877 122.416 120.400 0.231 0.000 2.182 127 K HA 0.509 4.829 4.320 0.000 0.000 0.262 127 K C -1.034 175.546 176.600 -0.032 0.000 0.957 127 K CA -0.662 55.532 56.287 -0.155 0.000 0.842 127 K CB 1.903 33.794 32.500 -1.015 0.000 1.099 127 K HN 0.334 nan 8.250 nan 0.000 0.438 128 V N 4.373 124.260 119.914 -0.046 0.000 2.427 128 V HA 0.016 4.136 4.120 0.000 0.000 0.268 128 V C 1.073 177.138 176.094 -0.049 0.000 1.046 128 V CA -0.137 62.144 62.300 -0.033 0.000 0.970 128 V CB 0.913 32.720 31.823 -0.027 0.000 1.001 128 V HN 0.981 nan 8.190 nan 0.000 0.476 129 T N 3.711 118.241 114.554 -0.038 0.000 2.612 129 T HA 0.215 4.565 4.350 0.000 0.000 0.251 129 T C 0.706 175.386 174.700 -0.033 0.000 1.090 129 T CA 1.370 63.446 62.100 -0.039 0.000 1.198 129 T CB 0.125 68.972 68.868 -0.035 0.000 0.878 129 T HN 0.840 nan 8.240 nan 0.000 0.401 130 A N 0.309 123.113 122.820 -0.026 0.000 2.435 130 A HA 0.763 5.083 4.320 0.000 0.000 0.296 130 A C -0.912 176.665 177.584 -0.012 0.000 1.147 130 A CA -0.713 51.312 52.037 -0.020 0.000 0.775 130 A CB 1.492 20.480 19.000 -0.020 0.000 1.340 130 A HN 0.323 nan 8.150 nan 0.000 0.427 131 K N 0.158 120.552 120.400 -0.010 0.000 2.652 131 K HA 0.641 4.961 4.320 0.000 0.000 0.249 131 K C -1.306 175.295 176.600 0.001 0.000 0.986 131 K CA -0.104 56.181 56.287 -0.004 0.000 0.867 131 K CB 1.503 33.992 32.500 -0.018 0.000 1.201 131 K HN 1.487 nan 8.250 nan 0.000 0.450 132 A N 3.710 126.542 122.820 0.020 0.000 2.610 132 A HA 0.557 4.877 4.320 0.000 0.000 0.291 132 A C -1.175 176.444 177.584 0.057 0.000 1.086 132 A CA -1.005 51.042 52.037 0.018 0.000 0.677 132 A CB 0.744 19.743 19.000 -0.002 0.000 1.278 132 A HN 0.812 nan 8.150 nan 0.000 0.414 133 I N -0.024 120.572 120.570 0.042 0.000 2.365 133 I HA 0.783 4.953 4.170 0.000 0.000 0.291 133 I C 0.458 176.612 176.117 0.061 0.000 1.004 133 I CA 0.069 61.416 61.300 0.080 0.000 1.311 133 I CB 1.360 39.376 38.000 0.027 0.000 1.401 133 I HN 0.688 nan 8.210 nan 0.000 0.491 134 G N 5.106 113.978 108.800 0.120 0.000 3.099 134 G HA2 0.552 4.512 3.960 0.000 0.000 0.151 134 G HA3 0.552 4.512 3.960 0.000 0.000 0.151 134 G C -2.615 172.296 174.900 0.019 0.000 1.265 134 G CA -1.192 43.866 45.100 -0.070 0.000 0.981 134 G HN 0.637 nan 8.290 nan 0.000 0.601 135 P HA -0.080 nan 4.420 nan 0.000 0.263 135 P C -0.571 176.782 177.300 0.090 0.000 1.162 135 P CA 0.397 63.514 63.100 0.028 0.000 0.758 135 P CB 0.145 31.851 31.700 0.011 0.000 0.773 136 N N 2.549 121.286 118.700 0.063 0.000 2.689 136 N HA -0.207 4.533 4.740 0.000 0.000 0.263 136 N C -0.088 175.468 175.510 0.076 0.000 0.987 136 N CA 1.061 54.153 53.050 0.069 0.000 0.782 136 N CB -0.857 37.679 38.487 0.083 0.000 0.903 136 N HN 0.552 nan 8.380 nan 0.000 0.547 137 Q N -3.092 116.741 119.800 0.055 0.000 2.452 137 Q HA -0.200 4.140 4.340 0.000 0.000 0.318 137 Q C -0.128 175.876 176.000 0.007 0.000 1.386 137 Q CA 1.115 56.941 55.803 0.039 0.000 0.872 137 Q CB -2.001 26.766 28.738 0.049 0.000 1.151 137 Q HN 0.713 nan 8.270 nan 0.000 0.417 138 I N 1.047 121.609 120.570 -0.013 0.000 2.608 138 I HA 0.481 4.651 4.170 0.000 0.000 0.295 138 I C -2.238 173.714 176.117 -0.275 0.000 1.049 138 I CA -2.393 58.739 61.300 -0.279 0.000 1.063 138 I CB 2.690 40.519 38.000 -0.285 0.000 1.248 138 I HN -0.139 nan 8.210 nan 0.000 0.424 139 P HA 0.334 nan 4.420 nan 0.000 0.296 139 P C -1.830 175.142 177.300 -0.546 0.000 1.306 139 P CA -0.399 62.483 63.100 -0.363 0.000 0.818 139 P CB 0.873 32.396 31.700 -0.295 0.000 0.969 140 Y N 1.848 122.055 120.300 -0.156 0.000 2.425 140 Y HA 0.529 5.079 4.550 0.000 0.000 0.344 140 Y C 0.502 176.359 175.900 -0.072 0.000 0.969 140 Y CA -0.817 57.218 58.100 -0.107 0.000 1.052 140 Y CB 2.197 40.604 38.460 -0.089 0.000 1.215 140 Y HN 0.216 nan 8.280 nan 0.000 0.451 141 I N 2.639 123.254 120.570 0.075 0.000 2.740 141 I HA 0.654 4.824 4.170 0.000 0.000 0.303 141 I C -1.180 174.963 176.117 0.043 0.000 1.044 141 I CA -1.145 60.176 61.300 0.035 0.000 1.064 141 I CB 2.096 40.097 38.000 0.001 0.000 1.249 141 I HN 0.311 nan 8.210 nan 0.000 0.433 142 V N 3.851 123.773 119.914 0.013 0.000 2.709 142 V HA 0.434 4.554 4.120 0.000 0.000 0.308 142 V C -0.293 175.783 176.094 -0.030 0.000 1.062 142 V CA -0.435 61.860 62.300 -0.008 0.000 0.901 142 V CB 2.407 34.221 31.823 -0.014 0.000 1.003 142 V HN 0.742 nan 8.190 nan 0.000 0.425 143 T N 2.959 117.476 114.554 -0.061 0.000 2.925 143 T HA 0.303 4.653 4.350 0.000 0.000 0.285 143 T C 1.252 175.866 174.700 -0.144 0.000 1.021 143 T CA -0.192 61.858 62.100 -0.084 0.000 1.042 143 T CB 0.936 69.727 68.868 -0.129 0.000 1.037 143 T HN 0.927 nan 8.240 nan 0.000 0.481 144 H N 1.272 120.265 119.070 -0.130 0.000 2.394 144 H HA -0.164 4.392 4.556 -0.000 0.000 0.297 144 H C 1.189 176.424 175.328 -0.156 0.000 1.113 144 H CA 1.685 57.653 56.048 -0.134 0.000 1.277 144 H CB -0.227 29.442 29.762 -0.156 0.000 1.370 144 H HN 0.626 nan 8.280 nan 0.000 0.506 145 D N 1.535 121.308 120.400 -1.045 0.000 2.368 145 D HA -0.111 4.529 4.640 0.000 0.000 0.250 145 D C 0.251 176.300 176.300 -0.418 0.000 1.142 145 D CA 1.089 54.620 54.000 -0.782 0.000 0.925 145 D CB -0.328 40.066 40.800 -0.676 0.000 0.896 145 D HN 0.604 nan 8.370 nan 0.000 0.525 146 S N -0.273 115.242 115.700 -0.309 0.000 3.614 146 S HA -0.244 4.226 4.470 0.000 0.000 0.360 146 S C 0.065 174.580 174.600 -0.141 0.000 1.023 146 S CA 0.441 58.531 58.200 -0.184 0.000 1.114 146 S CB -1.703 61.397 63.200 -0.167 0.000 0.907 146 S HN 0.334 nan 8.310 nan 0.000 0.470 147 R N 0.655 121.063 120.500 -0.154 0.000 2.349 147 R HA 0.532 4.872 4.340 0.000 0.000 0.299 147 R C -0.095 176.177 176.300 -0.046 0.000 1.027 147 R CA -0.252 55.782 56.100 -0.111 0.000 0.958 147 R CB 1.266 31.464 30.300 -0.169 0.000 1.047 147 R HN 0.429 nan 8.270 nan 0.000 0.468 148 T N 4.166 118.721 114.554 0.002 0.000 2.772 148 T HA 0.472 4.822 4.350 0.000 0.000 0.288 148 T C 0.429 175.189 174.700 0.099 0.000 0.994 148 T CA -0.405 61.727 62.100 0.055 0.000 0.951 148 T CB 0.734 69.640 68.868 0.063 0.000 0.933 148 T HN 0.316 nan 8.240 nan 0.000 0.447 149 I N 3.054 123.687 120.570 0.107 0.000 2.392 149 I HA 0.480 4.650 4.170 0.000 0.000 0.295 149 I C 0.479 176.612 176.117 0.026 0.000 0.985 149 I CA -0.872 60.485 61.300 0.095 0.000 1.221 149 I CB 1.520 39.570 38.000 0.084 0.000 1.366 149 I HN 0.279 nan 8.210 nan 0.000 0.467 150 R N 5.539 126.035 120.500 -0.006 0.000 2.407 150 R HA 0.402 4.742 4.340 0.000 0.000 0.303 150 R C -0.988 175.295 176.300 -0.028 0.000 0.981 150 R CA -0.561 55.431 56.100 -0.181 0.000 0.905 150 R CB 0.644 30.970 30.300 0.044 0.000 1.099 150 R HN 0.482 nan 8.270 nan 0.000 0.459 151 F N 3.073 122.848 119.950 -0.292 0.000 2.313 151 F HA -0.192 4.335 4.527 0.000 0.000 0.226 151 F C -1.896 173.852 175.800 -0.086 0.000 1.032 151 F CA 0.198 58.099 58.000 -0.164 0.000 0.917 151 F CB -0.858 38.074 39.000 -0.115 0.000 1.070 151 F HN 0.470 nan 8.300 nan 0.000 0.804 152 P HA 0.179 nan 4.420 nan 0.000 0.289 152 P C -0.405 176.910 177.300 0.025 0.000 1.293 152 P CA -0.731 62.383 63.100 0.025 0.000 0.897 152 P CB 1.375 33.063 31.700 -0.019 0.000 1.166 153 N N 2.660 121.386 118.700 0.042 0.000 2.357 153 N HA -0.046 4.694 4.740 0.000 0.000 0.257 153 N C -1.187 174.311 175.510 -0.020 0.000 1.250 153 N CA -0.802 52.281 53.050 0.054 0.000 0.862 153 N CB 0.338 38.908 38.487 0.138 0.000 1.066 153 N HN 0.274 nan 8.380 nan 0.000 0.468 154 P HA -0.052 nan 4.420 nan 0.000 0.229 154 P C -0.014 177.279 177.300 -0.011 0.000 1.160 154 P CA 0.991 64.088 63.100 -0.004 0.000 0.777 154 P CB 0.269 31.985 31.700 0.027 0.000 0.814 155 E N 0.231 120.440 120.200 0.016 0.000 2.301 155 E HA 0.158 4.508 4.350 0.000 0.000 0.195 155 E C 0.140 176.665 176.600 -0.126 0.000 1.171 155 E CA -0.103 56.345 56.400 0.081 0.000 1.142 155 E CB -0.405 29.489 29.700 0.323 0.000 1.218 155 E HN 0.399 nan 8.360 nan 0.000 0.448 156 I N 1.545 121.970 120.570 -0.242 0.000 2.382 156 I HA 0.199 4.369 4.170 0.000 0.000 0.285 156 I C 0.052 176.113 176.117 -0.093 0.000 1.007 156 I CA -0.929 60.165 61.300 -0.344 0.000 1.142 156 I CB 1.182 38.888 38.000 -0.489 0.000 1.289 156 I HN -0.170 nan 8.210 nan 0.000 0.453 157 K N 4.513 124.944 120.400 0.051 0.000 2.138 157 K HA 0.295 4.615 4.320 0.000 0.000 0.251 157 K C 0.889 177.495 176.600 0.010 0.000 1.015 157 K CA -0.058 56.247 56.287 0.030 0.000 0.917 157 K CB 0.904 33.419 32.500 0.025 0.000 1.021 157 K HN 0.563 nan 8.250 nan 0.000 0.485 158 I N 0.989 121.554 120.570 -0.007 0.000 2.185 158 I HA -0.187 3.983 4.170 0.000 0.000 0.246 158 I C 1.057 177.166 176.117 -0.014 0.000 1.088 158 I CA 2.103 63.393 61.300 -0.016 0.000 1.347 158 I CB -0.151 37.837 38.000 -0.020 0.000 1.041 158 I HN 0.803 nan 8.210 nan 0.000 0.415 159 G N 1.269 110.070 108.800 0.001 0.000 3.709 159 G HA2 0.068 4.028 3.960 0.000 0.000 0.272 159 G HA3 0.068 4.028 3.960 0.000 0.000 0.272 159 G C -0.191 174.729 174.900 0.032 0.000 1.259 159 G CA -0.332 44.767 45.100 -0.002 0.000 1.512 159 G HN 0.259 nan 8.290 nan 0.000 0.625 160 D N 0.075 120.490 120.400 0.026 0.000 2.466 160 D HA 0.475 5.115 4.640 0.000 0.000 0.262 160 D C -0.263 176.057 176.300 0.033 0.000 1.177 160 D CA 0.387 54.410 54.000 0.037 0.000 1.035 160 D CB 1.663 42.446 40.800 -0.029 0.000 1.105 160 D HN -0.014 nan 8.370 nan 0.000 0.551 161 T N 0.900 115.487 114.554 0.055 0.000 2.937 161 T HA 0.430 4.780 4.350 0.000 0.000 0.297 161 T C -0.161 174.580 174.700 0.069 0.000 0.991 161 T CA -0.567 61.593 62.100 0.100 0.000 0.990 161 T CB 0.790 69.720 68.868 0.103 0.000 0.991 161 T HN 0.115 nan 8.240 nan 0.000 0.440 162 L N 2.128 123.434 121.223 0.138 0.000 2.334 162 L HA 0.662 5.002 4.340 0.000 0.000 0.270 162 L C 0.162 177.159 176.870 0.212 0.000 1.018 162 L CA -1.186 53.770 54.840 0.192 0.000 0.811 162 L CB 1.496 43.697 42.059 0.238 0.000 1.271 162 L HN 0.379 nan 8.230 nan 0.000 0.443 163 K N 1.072 121.654 120.400 0.302 0.000 2.235 163 K HA 0.354 4.674 4.320 0.000 0.000 0.266 163 K C -1.779 175.089 176.600 0.446 0.000 0.980 163 K CA -0.492 56.046 56.287 0.417 0.000 0.849 163 K CB 1.114 34.002 32.500 0.648 0.000 1.098 163 K HN 0.459 nan 8.250 nan 0.000 0.445 164 Y N 2.871 123.345 120.300 0.290 0.000 2.335 164 Y HA 0.176 4.726 4.550 0.000 0.000 0.338 164 Y C -0.644 175.370 175.900 0.190 0.000 0.977 164 Y CA -0.685 57.546 58.100 0.218 0.000 1.114 164 Y CB 1.418 39.980 38.460 0.169 0.000 1.182 164 Y HN 0.606 nan 8.280 nan 0.000 0.463 165 D N 6.750 127.034 120.400 -0.194 0.000 2.441 165 D HA 0.105 4.745 4.640 0.000 0.000 0.221 165 D C 0.862 177.009 176.300 -0.256 0.000 1.156 165 D CA 0.192 54.033 54.000 -0.265 0.000 0.896 165 D CB 0.739 41.366 40.800 -0.288 0.000 1.028 165 D HN 0.836 nan 8.370 nan 0.000 0.509 166 L N 3.024 124.247 121.223 0.001 0.000 2.043 166 L HA -0.230 4.110 4.340 0.000 0.000 0.212 166 L C 2.549 179.424 176.870 0.009 0.000 1.075 166 L CA 0.868 55.789 54.840 0.136 0.000 0.752 166 L CB -0.323 41.827 42.059 0.151 0.000 0.891 166 L HN 0.316 nan 8.230 nan 0.000 0.432 167 V N 0.272 120.137 119.914 -0.082 0.000 2.324 167 V HA -0.294 3.826 4.120 0.000 0.000 0.250 167 V C 1.596 177.644 176.094 -0.077 0.000 1.060 167 V CA 2.088 64.338 62.300 -0.084 0.000 1.042 167 V CB -0.555 31.191 31.823 -0.128 0.000 0.650 167 V HN 0.597 nan 8.190 nan 0.000 0.450 168 N N -0.869 117.759 118.700 -0.120 0.000 2.184 168 N HA 0.067 4.807 4.740 0.000 0.000 0.206 168 N C 0.033 175.468 175.510 -0.125 0.000 1.151 168 N CA -0.006 52.981 53.050 -0.105 0.000 0.878 168 N CB 0.119 38.538 38.487 -0.114 0.000 1.014 168 N HN 0.433 nan 8.380 nan 0.000 0.512 169 N N 1.467 120.066 118.700 -0.168 0.000 2.705 169 N HA -0.203 4.537 4.740 0.000 0.000 0.255 169 N C -0.301 174.991 175.510 -0.364 0.000 1.008 169 N CA 1.025 53.951 53.050 -0.207 0.000 0.742 169 N CB -0.796 37.738 38.487 0.080 0.000 0.906 169 N HN 0.558 nan 8.380 nan 0.000 0.541 170 K N 0.758 120.828 120.400 -0.550 0.000 2.318 170 K HA 0.595 4.915 4.320 0.000 0.000 0.249 170 K C 0.237 176.606 176.600 -0.386 0.000 0.942 170 K CA -0.846 55.238 56.287 -0.339 0.000 0.808 170 K CB 1.453 33.845 32.500 -0.180 0.000 1.189 170 K HN 0.214 nan 8.250 nan 0.000 0.428 171 I N -0.162 120.335 120.570 -0.122 0.000 2.783 171 I HA 0.544 4.714 4.170 0.000 0.000 0.312 171 I C -0.867 175.315 176.117 0.109 0.000 0.988 171 I CA -0.591 60.738 61.300 0.048 0.000 1.182 171 I CB 1.501 39.589 38.000 0.147 0.000 1.368 171 I HN 0.786 nan 8.210 nan 0.000 0.511 172 E N 2.518 122.838 120.200 0.199 0.000 2.478 172 E HA 0.259 4.609 4.350 0.000 0.000 0.293 172 E C -1.567 175.182 176.600 0.248 0.000 1.011 172 E CA -1.020 55.493 56.400 0.187 0.000 0.834 172 E CB 0.898 30.694 29.700 0.159 0.000 1.226 172 E HN 0.714 nan 8.360 nan 0.000 0.419 173 N N 2.196 120.988 118.700 0.153 0.000 2.498 173 N HA -0.193 4.547 4.740 0.000 0.000 0.297 173 N C -0.669 175.016 175.510 0.292 0.000 1.338 173 N CA 1.519 54.658 53.050 0.149 0.000 0.681 173 N CB -0.943 37.675 38.487 0.219 0.000 0.952 173 N HN 0.513 nan 8.380 nan 0.000 0.524 174 F N -0.145 119.897 119.950 0.153 0.000 2.390 174 F HA 0.898 5.425 4.527 -0.000 0.000 0.314 174 F C 0.427 176.182 175.800 -0.076 0.000 1.012 174 F CA -0.833 57.172 58.000 0.008 0.000 1.122 174 F CB 0.467 39.445 39.000 -0.037 0.000 1.829 174 F HN 0.482 nan 8.300 nan 0.000 0.557 175 A N -0.101 122.854 122.820 0.225 0.000 2.246 175 A HA 0.297 4.617 4.320 0.000 0.000 0.302 175 A C -1.005 176.574 177.584 -0.008 0.000 0.999 175 A CA -0.905 51.131 52.037 -0.002 0.000 0.998 175 A CB -1.040 17.927 19.000 -0.056 0.000 1.183 175 A HN 0.950 nan 8.150 nan 0.000 0.351 176 H N 2.094 121.292 119.070 0.213 0.000 2.548 176 H HA 0.607 5.163 4.556 -0.000 0.000 0.366 176 H C 0.555 175.928 175.328 0.074 0.000 1.433 176 H CA 0.161 56.277 56.048 0.114 0.000 1.443 176 H CB 0.725 30.544 29.762 0.096 0.000 1.594 176 H HN 0.814 nan 8.280 nan 0.000 0.608 177 L N -0.839 120.509 121.223 0.208 0.000 2.257 177 L HA 0.576 4.916 4.340 0.000 0.000 0.290 177 L C -0.827 176.106 176.870 0.104 0.000 1.044 177 L CA -0.433 54.479 54.840 0.121 0.000 0.810 177 L CB 0.822 42.927 42.059 0.077 0.000 1.193 177 L HN 0.589 nan 8.230 nan 0.000 0.425 178 E N 1.737 121.996 120.200 0.099 0.000 2.412 178 E HA 0.305 4.655 4.350 0.000 0.000 0.279 178 E C -0.988 175.657 176.600 0.075 0.000 0.984 178 E CA -1.031 55.414 56.400 0.075 0.000 0.788 178 E CB 2.130 31.876 29.700 0.077 0.000 1.277 178 E HN 0.676 nan 8.360 nan 0.000 0.455 179 S N 0.752 116.492 115.700 0.067 0.000 2.885 179 S HA 0.259 4.729 4.470 0.000 0.000 0.334 179 S C 0.832 175.472 174.600 0.067 0.000 1.224 179 S CA 1.127 59.371 58.200 0.073 0.000 1.080 179 S CB -0.141 63.095 63.200 0.060 0.000 0.801 179 S HN 0.877 nan 8.310 nan 0.000 0.510 180 G N 2.939 111.782 108.800 0.071 0.000 2.151 180 G HA2 -0.156 3.804 3.960 0.000 0.000 0.156 180 G HA3 -0.156 3.804 3.960 0.000 0.000 0.156 180 G C -0.295 174.645 174.900 0.067 0.000 1.017 180 G CA -0.642 44.496 45.100 0.063 0.000 0.686 180 G HN 0.590 nan 8.290 nan 0.000 0.503 181 N N -1.245 117.497 118.700 0.069 0.000 2.890 181 N HA 0.729 5.469 4.740 0.000 0.000 0.317 181 N C -0.202 175.341 175.510 0.055 0.000 1.355 181 N CA -0.363 52.728 53.050 0.067 0.000 0.803 181 N CB 1.959 40.488 38.487 0.070 0.000 1.465 181 N HN 0.121 nan 8.380 nan 0.000 0.591 182 V N 0.431 120.372 119.914 0.045 0.000 2.547 182 V HA 0.629 4.749 4.120 0.000 0.000 0.299 182 V C 0.129 176.233 176.094 0.016 0.000 1.040 182 V CA -0.639 61.679 62.300 0.030 0.000 0.913 182 V CB 0.883 32.726 31.823 0.035 0.000 0.992 182 V HN 0.921 nan 8.190 nan 0.000 0.449 183 C N 2.795 122.112 119.300 0.028 0.000 3.173 183 C HA 0.778 5.238 4.460 0.000 0.000 0.310 183 C C -1.186 173.873 174.990 0.115 0.000 1.306 183 C CA -1.038 58.015 59.018 0.058 0.000 1.426 183 C CB 1.300 29.086 27.740 0.076 0.000 1.800 183 C HN 0.793 nan 8.230 nan 0.000 0.470 184 Y N 2.120 122.392 120.300 -0.047 0.000 2.393 184 Y HA 0.765 5.315 4.550 0.000 0.000 0.341 184 Y C -0.204 175.706 175.900 0.018 0.000 0.988 184 Y CA -2.118 55.951 58.100 -0.051 0.000 1.078 184 Y CB 1.208 39.585 38.460 -0.137 0.000 1.203 184 Y HN 0.783 nan 8.280 nan 0.000 0.453 185 I N 5.849 126.268 120.570 -0.253 0.000 2.306 185 I HA 0.245 4.415 4.170 0.000 0.000 0.288 185 I C 0.866 176.619 176.117 -0.607 0.000 1.036 185 I CA -0.546 60.578 61.300 -0.293 0.000 1.221 185 I CB 1.544 39.476 38.000 -0.114 0.000 1.385 185 I HN 0.717 nan 8.210 nan 0.000 0.472 186 Q N 4.240 123.741 119.800 -0.498 0.000 2.297 186 Q HA -0.061 4.279 4.340 0.000 0.000 0.208 186 Q C 0.186 175.816 176.000 -0.616 0.000 0.981 186 Q CA 1.161 56.636 55.803 -0.548 0.000 0.876 186 Q CB 0.138 28.730 28.738 -0.243 0.000 0.921 186 Q HN 0.808 nan 8.270 nan 0.000 0.446 187 Q N -1.415 118.146 119.800 -0.399 0.000 2.617 187 Q HA 0.516 4.856 4.340 0.000 0.000 0.270 187 Q C -1.221 174.681 176.000 -0.163 0.000 0.967 187 Q CA 0.007 55.633 55.803 -0.294 0.000 0.887 187 Q CB 2.372 31.008 28.738 -0.169 0.000 1.516 187 Q HN 0.338 nan 8.270 nan 0.000 0.395 188 G N 1.223 109.958 108.800 -0.108 0.000 2.369 188 G HA2 -0.087 3.873 3.960 0.000 0.000 0.307 188 G HA3 -0.087 3.873 3.960 0.000 0.000 0.307 188 G C -0.532 174.342 174.900 -0.044 0.000 1.327 188 G CA -0.704 44.357 45.100 -0.064 0.000 0.963 188 G HN 0.572 nan 8.290 nan 0.000 0.590 189 N N 0.074 118.746 118.700 -0.046 0.000 2.585 189 N HA -0.011 4.729 4.740 0.000 0.000 0.188 189 N C 1.250 176.732 175.510 -0.047 0.000 1.102 189 N CA 1.110 54.133 53.050 -0.047 0.000 0.920 189 N CB 0.133 38.577 38.487 -0.072 0.000 0.963 189 N HN 0.365 nan 8.380 nan 0.000 0.447 190 N N -0.107 118.574 118.700 -0.032 0.000 2.197 190 N HA 0.111 4.851 4.740 0.000 0.000 0.228 190 N C 0.050 175.642 175.510 0.136 0.000 1.212 190 N CA -0.218 52.873 53.050 0.069 0.000 0.883 190 N CB 0.569 39.064 38.487 0.013 0.000 1.107 190 N HN 0.348 nan 8.380 nan 0.000 0.519 191 I N -1.252 119.320 120.570 0.005 0.000 3.094 191 I HA 0.186 4.356 4.170 0.000 0.000 0.291 191 I C 1.322 177.444 176.117 0.009 0.000 1.250 191 I CA 1.060 62.298 61.300 -0.103 0.000 1.401 191 I CB 0.311 38.158 38.000 -0.254 0.000 1.343 191 I HN 0.249 nan 8.210 nan 0.000 0.599 192 G N 3.905 112.685 108.800 -0.034 0.000 2.179 192 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 192 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 192 G C 0.354 175.433 174.900 0.298 0.000 0.977 192 G CA 0.409 45.683 45.100 0.289 0.000 0.641 192 G HN 0.874 nan 8.290 nan 0.000 0.533 193 R N -0.457 120.144 120.500 0.168 0.000 2.528 193 R HA 0.678 5.018 4.340 0.000 0.000 0.271 193 R C -0.187 176.160 176.300 0.079 0.000 1.056 193 R CA -0.097 56.023 56.100 0.034 0.000 1.117 193 R CB 1.328 31.545 30.300 -0.139 0.000 1.085 193 R HN 0.317 nan 8.270 nan 0.000 0.530 194 V N 2.189 122.077 119.914 -0.044 0.000 2.567 194 V HA 0.729 4.849 4.120 0.000 0.000 0.298 194 V C 0.099 176.143 176.094 -0.083 0.000 1.047 194 V CA -0.408 61.882 62.300 -0.018 0.000 0.880 194 V CB 1.537 33.345 31.823 -0.026 0.000 1.009 194 V HN 0.927 nan 8.190 nan 0.000 0.429 195 G N 3.714 112.478 108.800 -0.059 0.000 2.870 195 G HA2 0.783 4.743 3.960 0.000 0.000 0.299 195 G HA3 0.783 4.743 3.960 0.000 0.000 0.299 195 G C -1.275 173.624 174.900 -0.002 0.000 1.324 195 G CA -0.832 44.234 45.100 -0.056 0.000 0.808 195 G HN 0.561 nan 8.290 nan 0.000 0.535 196 I N 1.101 121.680 120.570 0.015 0.000 2.331 196 I HA 0.315 4.485 4.170 0.000 0.000 0.292 196 I C 0.166 176.323 176.117 0.067 0.000 0.998 196 I CA -0.461 60.864 61.300 0.041 0.000 1.267 196 I CB 1.556 39.581 38.000 0.042 0.000 1.386 196 I HN 0.183 nan 8.210 nan 0.000 0.476 197 I N 6.219 126.833 120.570 0.074 0.000 2.618 197 I HA -0.069 4.101 4.170 0.000 0.000 0.284 197 I C 1.156 177.345 176.117 0.120 0.000 1.146 197 I CA 0.214 61.571 61.300 0.094 0.000 1.425 197 I CB 0.802 38.852 38.000 0.083 0.000 1.383 197 I HN 0.723 nan 8.210 nan 0.000 0.562 198 Q N 5.194 125.098 119.800 0.174 0.000 2.141 198 Q HA 0.111 4.451 4.340 0.000 0.000 0.194 198 Q C -0.027 176.174 176.000 0.335 0.000 0.975 198 Q CA 1.314 57.273 55.803 0.260 0.000 0.834 198 Q CB 0.274 29.240 28.738 0.380 0.000 0.916 198 Q HN 0.766 nan 8.270 nan 0.000 0.484 199 H N -2.567 116.507 119.070 0.006 0.000 3.068 199 H HA 0.449 5.005 4.556 0.000 0.000 0.342 199 H C -1.183 174.128 175.328 -0.028 0.000 1.284 199 H CA -0.896 55.131 56.048 -0.034 0.000 1.181 199 H CB 0.356 30.070 29.762 -0.081 0.000 1.898 199 H HN -0.013 nan 8.280 nan 0.000 0.540 200 I N 2.426 122.994 120.570 -0.003 0.000 2.405 200 I HA 0.127 4.297 4.170 0.000 0.000 0.280 200 I C -0.672 175.384 176.117 -0.100 0.000 1.027 200 I CA -0.581 60.679 61.300 -0.066 0.000 1.161 200 I CB 1.090 39.072 38.000 -0.029 0.000 1.300 200 I HN 0.390 nan 8.210 nan 0.000 0.463 201 E N 6.485 126.585 120.200 -0.167 0.000 2.105 201 E HA 0.271 4.621 4.350 0.000 0.000 0.285 201 E C -0.701 175.620 176.600 -0.464 0.000 1.055 201 E CA -0.379 55.864 56.400 -0.262 0.000 0.843 201 E CB 0.554 30.120 29.700 -0.222 0.000 1.067 201 E HN 0.309 nan 8.360 nan 0.000 0.398 202 K N 2.271 122.444 120.400 -0.378 0.000 2.174 202 K HA 0.276 4.596 4.320 0.000 0.000 0.275 202 K C 0.141 176.459 176.600 -0.470 0.000 1.015 202 K CA -0.593 55.501 56.287 -0.322 0.000 0.933 202 K CB 0.953 33.369 32.500 -0.139 0.000 1.025 202 K HN 0.600 nan 8.250 nan 0.000 0.463 203 H N 1.587 120.677 119.070 0.032 0.000 3.058 203 H HA -0.037 4.519 4.556 0.000 0.000 0.266 203 H C 1.190 176.544 175.328 0.043 0.000 1.135 203 H CA 0.404 56.477 56.048 0.041 0.000 1.174 203 H CB 0.803 30.599 29.762 0.056 0.000 1.581 203 H HN 0.850 nan 8.280 nan 0.000 0.553 204 Q N 0.150 120.015 119.800 0.108 0.000 1.886 204 Q HA -0.299 4.041 4.340 0.000 0.000 0.150 204 Q C 1.562 177.618 176.000 0.094 0.000 1.515 204 Q CA 2.239 58.090 55.803 0.081 0.000 1.422 204 Q CB -2.215 26.552 28.738 0.048 0.000 1.524 204 Q HN 0.418 nan 8.270 nan 0.000 0.768 205 G N 0.262 109.126 108.800 0.107 0.000 2.591 205 G HA2 -0.042 3.918 3.960 0.000 0.000 0.218 205 G HA3 -0.042 3.918 3.960 0.000 0.000 0.218 205 G C 0.314 175.261 174.900 0.079 0.000 1.113 205 G CA 0.966 46.112 45.100 0.076 0.000 0.740 205 G HN 0.902 nan 8.290 nan 0.000 0.569 206 S N -2.218 113.560 115.700 0.131 0.000 4.043 206 S HA -0.029 4.441 4.470 0.000 0.000 0.402 206 S C -0.817 174.022 174.600 0.399 0.000 0.815 206 S CA -0.401 57.907 58.200 0.181 0.000 0.987 206 S CB -1.610 61.641 63.200 0.084 0.000 0.643 206 S HN 0.822 nan 8.310 nan 0.000 0.663 207 F N 0.744 120.721 119.950 0.045 0.000 2.863 207 F HA 0.103 4.630 4.527 0.000 0.000 0.251 207 F C -1.068 174.796 175.800 0.108 0.000 0.810 207 F CA -0.660 57.372 58.000 0.053 0.000 1.266 207 F CB 0.142 39.163 39.000 0.036 0.000 1.417 207 F HN 0.238 nan 8.300 nan 0.000 0.835 208 D N 4.919 125.340 120.400 0.034 0.000 2.229 208 D HA 0.752 5.392 4.640 0.000 0.000 0.249 208 D C 0.307 176.605 176.300 -0.003 0.000 1.027 208 D CA -0.193 53.823 54.000 0.027 0.000 0.923 208 D CB 2.411 43.172 40.800 -0.064 0.000 1.174 208 D HN 0.517 nan 8.370 nan 0.000 0.443 209 I N -2.579 118.025 120.570 0.056 0.000 3.170 209 I HA 0.745 4.915 4.170 0.000 0.000 0.312 209 I C -0.917 175.222 176.117 0.036 0.000 1.085 209 I CA -0.799 60.535 61.300 0.057 0.000 0.999 209 I CB 2.355 40.453 38.000 0.164 0.000 1.233 209 I HN 0.382 nan 8.210 nan 0.000 0.467 210 C N 1.308 120.646 119.300 0.064 0.000 3.086 210 C HA 0.621 5.081 4.460 0.000 0.000 0.311 210 C C -0.934 174.156 174.990 0.167 0.000 1.260 210 C CA -0.153 58.920 59.018 0.091 0.000 1.426 210 C CB 1.795 29.553 27.740 0.030 0.000 1.826 210 C HN 0.982 nan 8.230 nan 0.000 0.474 211 H N 1.255 120.263 119.070 -0.103 0.000 2.710 211 H HA 0.803 5.359 4.556 0.000 0.000 0.361 211 H C -0.741 174.623 175.328 0.061 0.000 1.175 211 H CA -0.666 55.366 56.048 -0.027 0.000 1.206 211 H CB 2.149 31.859 29.762 -0.087 0.000 1.750 211 H HN 0.681 nan 8.280 nan 0.000 0.553 212 V N -0.717 119.337 119.914 0.233 0.000 3.204 212 V HA 0.426 4.546 4.120 0.000 0.000 0.298 212 V C -0.706 175.482 176.094 0.157 0.000 1.328 212 V CA -1.090 61.317 62.300 0.179 0.000 1.035 212 V CB 2.413 34.321 31.823 0.141 0.000 1.095 212 V HN 0.713 nan 8.190 nan 0.000 0.442 213 K N 0.488 120.939 120.400 0.085 0.000 2.409 213 K HA 0.778 5.098 4.320 0.000 0.000 0.252 213 K C -1.773 174.814 176.600 -0.020 0.000 1.036 213 K CA -0.214 56.103 56.287 0.050 0.000 0.871 213 K CB 2.650 35.189 32.500 0.065 0.000 1.374 213 K HN 1.135 nan 8.250 nan 0.000 0.459 214 D N -0.124 120.255 120.400 -0.036 0.000 3.376 214 D HA 0.148 4.788 4.640 0.000 0.000 0.344 214 D C 0.761 177.040 176.300 -0.035 0.000 1.428 214 D CA -0.094 53.869 54.000 -0.061 0.000 0.949 214 D CB -0.077 40.636 40.800 -0.144 0.000 1.451 214 D HN 0.504 nan 8.370 nan 0.000 0.578 215 A N 0.877 123.673 122.820 -0.041 0.000 2.106 215 A HA -0.250 4.070 4.320 0.000 0.000 0.207 215 A C 1.656 179.236 177.584 -0.007 0.000 1.226 215 A CA 2.668 54.692 52.037 -0.021 0.000 0.783 215 A CB -1.204 17.783 19.000 -0.022 0.000 0.826 215 A HN 0.607 nan 8.150 nan 0.000 0.507 216 K N 0.235 120.633 120.400 -0.003 0.000 2.687 216 K HA 0.075 4.395 4.320 0.000 0.000 0.197 216 K C 0.710 177.323 176.600 0.021 0.000 1.018 216 K CA 0.684 56.978 56.287 0.013 0.000 1.035 216 K CB -1.310 31.203 32.500 0.021 0.000 0.834 216 K HN 1.112 nan 8.250 nan 0.000 0.496 217 G N 1.993 110.802 108.800 0.015 0.000 2.372 217 G HA2 -0.249 3.711 3.960 0.000 0.000 0.297 217 G HA3 -0.249 3.711 3.960 0.000 0.000 0.297 217 G C -0.704 174.229 174.900 0.056 0.000 1.005 217 G CA 0.048 45.167 45.100 0.031 0.000 1.173 217 G HN 0.444 nan 8.290 nan 0.000 0.511 218 N N -0.015 118.720 118.700 0.059 0.000 2.508 218 N HA 0.595 5.335 4.740 0.000 0.000 0.285 218 N C 0.361 175.993 175.510 0.204 0.000 1.144 218 N CA 0.297 53.428 53.050 0.135 0.000 0.978 218 N CB 1.622 40.211 38.487 0.171 0.000 1.180 218 N HN 0.647 nan 8.380 nan 0.000 0.484 219 A N 1.757 124.725 122.820 0.246 0.000 2.276 219 A HA 0.542 4.862 4.320 0.000 0.000 0.300 219 A C -0.924 176.865 177.584 0.342 0.000 1.235 219 A CA -0.268 51.912 52.037 0.238 0.000 0.867 219 A CB -0.319 18.765 19.000 0.139 0.000 1.137 219 A HN 0.480 nan 8.150 nan 0.000 0.527 220 F N 1.289 121.232 119.950 -0.013 0.000 2.522 220 F HA 0.685 5.212 4.527 0.000 0.000 0.324 220 F C 0.438 176.158 175.800 -0.133 0.000 1.077 220 F CA -0.830 57.139 58.000 -0.051 0.000 0.944 220 F CB 2.370 41.359 39.000 -0.019 0.000 1.175 220 F HN 0.677 nan 8.300 nan 0.000 0.468 221 A N 2.247 124.947 122.820 -0.201 0.000 2.353 221 A HA 0.792 5.112 4.320 0.000 0.000 0.299 221 A C -0.684 176.804 177.584 -0.160 0.000 1.089 221 A CA -0.371 51.511 52.037 -0.259 0.000 0.736 221 A CB 1.520 20.308 19.000 -0.355 0.000 1.195 221 A HN 0.683 nan 8.150 nan 0.000 0.447 222 T N 0.798 115.296 114.554 -0.092 0.000 2.802 222 T HA 0.405 4.755 4.350 0.000 0.000 0.311 222 T C -0.678 173.985 174.700 -0.062 0.000 1.405 222 T CA -0.672 61.388 62.100 -0.066 0.000 1.016 222 T CB 1.144 69.989 68.868 -0.039 0.000 1.352 222 T HN 0.745 nan 8.240 nan 0.000 0.498 223 R N 1.602 122.046 120.500 -0.093 0.000 2.490 223 R HA 0.392 4.732 4.340 0.000 0.000 0.280 223 R C 1.633 177.838 176.300 -0.159 0.000 1.077 223 R CA -0.421 55.577 56.100 -0.169 0.000 1.065 223 R CB 0.409 30.521 30.300 -0.313 0.000 1.003 223 R HN 0.493 nan 8.270 nan 0.000 0.470 224 L N 1.726 122.851 121.223 -0.162 0.000 1.997 224 L HA -0.258 4.082 4.340 0.000 0.000 0.216 224 L C 2.422 179.213 176.870 -0.132 0.000 1.074 224 L CA 1.926 56.693 54.840 -0.122 0.000 0.763 224 L CB -0.877 41.111 42.059 -0.117 0.000 0.890 224 L HN 0.998 nan 8.230 nan 0.000 0.434 225 G N -0.310 108.381 108.800 -0.182 0.000 2.549 225 G HA2 -0.274 3.686 3.960 0.000 0.000 0.222 225 G HA3 -0.274 3.686 3.960 0.000 0.000 0.222 225 G C 1.248 176.066 174.900 -0.137 0.000 1.100 225 G CA 0.965 45.970 45.100 -0.157 0.000 0.739 225 G HN 0.427 nan 8.290 nan 0.000 0.577 226 N N -0.176 118.447 118.700 -0.128 0.000 2.236 226 N HA 0.169 4.909 4.740 0.000 0.000 0.196 226 N C 0.168 175.625 175.510 -0.089 0.000 1.114 226 N CA 0.010 52.990 53.050 -0.117 0.000 0.859 226 N CB 0.833 39.253 38.487 -0.111 0.000 0.982 226 N HN 0.280 nan 8.380 nan 0.000 0.493 227 I N 1.082 121.616 120.570 -0.059 0.000 2.353 227 I HA 0.214 4.384 4.170 0.000 0.000 0.293 227 I C -0.831 175.323 176.117 0.061 0.000 0.992 227 I CA -0.573 60.731 61.300 0.007 0.000 1.268 227 I CB 0.988 38.997 38.000 0.015 0.000 1.387 227 I HN -0.193 nan 8.210 nan 0.000 0.478 228 F N 6.965 126.877 119.950 -0.064 0.000 2.507 228 F HA 0.415 4.942 4.527 -0.000 0.000 0.328 228 F C -0.360 175.428 175.800 -0.020 0.000 1.136 228 F CA -1.421 56.547 58.000 -0.053 0.000 0.930 228 F CB 1.560 40.526 39.000 -0.057 0.000 1.166 228 F HN -0.001 nan 8.300 nan 0.000 0.436 229 V N 8.247 128.416 119.914 0.424 0.000 2.364 229 V HA -0.026 4.094 4.120 0.000 0.000 0.252 229 V C 1.041 177.049 176.094 -0.142 0.000 1.075 229 V CA -0.205 62.153 62.300 0.096 0.000 1.033 229 V CB 0.303 32.154 31.823 0.047 0.000 1.116 229 V HN 0.716 nan 8.190 nan 0.000 0.488 230 L N 4.505 125.610 121.223 -0.197 0.000 2.622 230 L HA 0.488 4.828 4.340 0.000 0.000 0.233 230 L C 0.840 177.498 176.870 -0.353 0.000 1.156 230 L CA 1.258 55.909 54.840 -0.316 0.000 0.866 230 L CB -0.772 41.167 42.059 -0.199 0.000 0.980 230 L HN 0.768 nan 8.230 nan 0.000 0.448 231 G N -0.786 107.790 108.800 -0.373 0.000 2.328 231 G HA2 0.197 4.157 3.960 0.000 0.000 0.299 231 G HA3 0.197 4.157 3.960 0.000 0.000 0.299 231 G C -1.893 173.008 174.900 0.002 0.000 1.435 231 G CA -0.656 44.228 45.100 -0.359 0.000 0.865 231 G HN 0.156 nan 8.290 nan 0.000 0.601 232 Q N 0.020 120.007 119.800 0.312 0.000 2.290 232 Q HA 0.527 4.867 4.340 0.000 0.000 0.259 232 Q C 0.667 176.778 176.000 0.186 0.000 0.941 232 Q CA 0.277 56.208 55.803 0.214 0.000 0.912 232 Q CB 1.137 30.014 28.738 0.232 0.000 1.244 232 Q HN 2.393 nan 8.270 nan 0.000 0.441 233 G N 4.404 113.274 108.800 0.116 0.000 2.342 233 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 233 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 233 G C 0.294 175.239 174.900 0.075 0.000 0.922 233 G CA 0.716 45.866 45.100 0.084 0.000 1.342 233 G HN 0.965 nan 8.290 nan 0.000 0.430 234 K N -1.646 118.794 120.400 0.067 0.000 4.770 234 K HA -0.253 4.067 4.320 0.000 0.000 0.417 234 K C 1.053 177.687 176.600 0.057 0.000 0.474 234 K CA 2.170 58.487 56.287 0.050 0.000 1.797 234 K CB -0.893 31.625 32.500 0.030 0.000 1.001 234 K HN 0.651 nan 8.250 nan 0.000 0.567 235 K N 3.082 123.524 120.400 0.071 0.000 2.349 235 K HA 0.140 4.460 4.320 0.000 0.000 0.289 235 K C 0.540 177.240 176.600 0.167 0.000 1.064 235 K CA 0.115 56.437 56.287 0.058 0.000 0.947 235 K CB 1.039 33.531 32.500 -0.013 0.000 1.007 235 K HN 0.327 nan 8.250 nan 0.000 0.478 236 S N 1.685 117.459 115.700 0.124 0.000 2.608 236 S HA 0.146 4.616 4.470 0.000 0.000 0.261 236 S C 0.191 174.987 174.600 0.327 0.000 1.314 236 S CA -0.487 57.826 58.200 0.189 0.000 0.992 236 S CB 0.472 63.700 63.200 0.046 0.000 0.935 236 S HN 0.672 nan 8.310 nan 0.000 0.564 237 W N 0.280 121.513 121.300 -0.111 0.000 2.993 237 W HA 0.453 5.113 4.660 0.000 0.000 0.290 237 W C -0.248 176.197 176.519 -0.124 0.000 1.203 237 W CA -0.621 56.655 57.345 -0.116 0.000 1.582 237 W CB -0.464 28.935 29.460 -0.102 0.000 1.033 237 W HN 0.529 nan 8.180 nan 0.000 0.594 238 I N -0.937 119.679 120.570 0.077 0.000 2.865 238 I HA 0.296 4.466 4.170 0.000 0.000 0.302 238 I C -0.444 175.641 176.117 -0.055 0.000 1.140 238 I CA -1.480 59.816 61.300 -0.008 0.000 1.021 238 I CB 1.664 39.643 38.000 -0.036 0.000 1.233 238 I HN -0.347 nan 8.210 nan 0.000 0.427 239 E N 4.122 124.288 120.200 -0.057 0.000 2.376 239 E HA 0.374 4.724 4.350 0.000 0.000 0.266 239 E C -1.045 175.502 176.600 -0.089 0.000 1.009 239 E CA -0.060 56.301 56.400 -0.065 0.000 0.902 239 E CB 0.399 30.065 29.700 -0.056 0.000 0.972 239 E HN 0.347 nan 8.360 nan 0.000 0.439 240 L N 4.792 125.959 121.223 -0.094 0.000 2.360 240 L HA 0.525 4.865 4.340 0.000 0.000 0.271 240 L C -1.891 174.939 176.870 -0.067 0.000 1.057 240 L CA -2.369 52.400 54.840 -0.117 0.000 0.803 240 L CB 0.672 42.651 42.059 -0.134 0.000 1.207 240 L HN 0.414 nan 8.230 nan 0.000 0.445 241 P HA 0.030 nan 4.420 nan 0.000 0.276 241 P C -0.027 177.279 177.300 0.010 0.000 1.252 241 P CA -0.210 62.887 63.100 -0.006 0.000 0.802 241 P CB 1.456 33.166 31.700 0.017 0.000 1.035 242 S N 0.518 116.235 115.700 0.028 0.000 3.572 242 S HA -0.130 4.340 4.470 0.000 0.000 0.394 242 S C 0.973 175.584 174.600 0.019 0.000 0.923 242 S CA 1.415 59.636 58.200 0.035 0.000 1.291 242 S CB -2.143 61.089 63.200 0.055 0.000 0.914 242 S HN 1.230 nan 8.310 nan 0.000 0.545 243 G N 2.463 111.268 108.800 0.008 0.000 2.634 243 G HA2 -0.318 3.642 3.960 0.000 0.000 0.309 243 G HA3 -0.318 3.642 3.960 0.000 0.000 0.309 243 G C -0.272 174.619 174.900 -0.014 0.000 1.265 243 G CA 0.552 45.651 45.100 -0.002 0.000 0.998 243 G HN 0.785 nan 8.290 nan 0.000 0.551 244 D N 1.621 122.012 120.400 -0.015 0.000 2.283 244 D HA 0.462 5.102 4.640 0.000 0.000 0.248 244 D C 1.071 177.356 176.300 -0.025 0.000 1.072 244 D CA 0.670 54.653 54.000 -0.028 0.000 0.929 244 D CB 0.943 41.727 40.800 -0.027 0.000 1.182 244 D HN 0.806 nan 8.370 nan 0.000 0.433 245 G N 0.799 109.574 108.800 -0.042 0.000 2.687 245 G HA2 0.344 4.304 3.960 0.000 0.000 0.288 245 G HA3 0.344 4.304 3.960 0.000 0.000 0.288 245 G C -0.348 174.532 174.900 -0.034 0.000 0.713 245 G CA 0.021 45.108 45.100 -0.021 0.000 2.023 245 G HN 0.219 nan 8.290 nan 0.000 0.529 246 V N 3.084 122.987 119.914 -0.017 0.000 2.789 246 V HA 0.404 4.524 4.120 0.000 0.000 0.300 246 V C -0.088 176.014 176.094 0.015 0.000 1.184 246 V CA -1.192 61.087 62.300 -0.035 0.000 0.930 246 V CB 1.802 33.600 31.823 -0.042 0.000 1.041 246 V HN 0.887 nan 8.190 nan 0.000 0.430 247 R N 2.407 122.930 120.500 0.039 0.000 2.573 247 R HA 0.822 5.162 4.340 0.000 0.000 0.272 247 R C -0.771 175.571 176.300 0.071 0.000 1.009 247 R CA -0.814 55.329 56.100 0.072 0.000 1.059 247 R CB 2.001 32.365 30.300 0.107 0.000 1.112 247 R HN 0.682 nan 8.270 nan 0.000 0.517 248 E N 0.862 121.102 120.200 0.067 0.000 2.222 248 E HA 0.240 4.590 4.350 0.000 0.000 0.267 248 E C -0.507 176.128 176.600 0.059 0.000 0.963 248 E CA -1.015 55.421 56.400 0.060 0.000 0.837 248 E CB 1.521 31.254 29.700 0.055 0.000 1.183 248 E HN 0.475 nan 8.360 nan 0.000 0.403 249 T N 1.268 115.853 114.554 0.051 0.000 2.795 249 T HA 0.025 4.375 4.350 0.000 0.000 0.314 249 T C 1.558 176.275 174.700 0.027 0.000 1.069 249 T CA -0.076 62.048 62.100 0.039 0.000 1.071 249 T CB 0.274 69.161 68.868 0.032 0.000 0.988 249 T HN 0.404 nan 8.240 nan 0.000 0.543 250 I N 0.626 121.203 120.570 0.012 0.000 2.454 250 I HA -0.128 4.042 4.170 0.000 0.000 0.254 250 I C 2.222 178.330 176.117 -0.016 0.000 1.156 250 I CA 1.076 62.373 61.300 -0.006 0.000 1.433 250 I CB -0.421 37.565 38.000 -0.025 0.000 1.082 250 I HN 0.560 nan 8.210 nan 0.000 0.432 251 L N 0.429 121.647 121.223 -0.007 0.000 2.093 251 L HA -0.178 4.162 4.340 0.000 0.000 0.208 251 L C 2.481 179.364 176.870 0.023 0.000 1.085 251 L CA 1.460 56.297 54.840 -0.005 0.000 0.755 251 L CB -0.354 41.708 42.059 0.004 0.000 0.904 251 L HN 0.248 nan 8.230 nan 0.000 0.435 252 E N -0.539 119.682 120.200 0.034 0.000 2.152 252 E HA -0.185 4.165 4.350 0.000 0.000 0.192 252 E C 1.997 178.634 176.600 0.062 0.000 0.983 252 E CA 0.560 56.990 56.400 0.050 0.000 0.818 252 E CB 0.075 29.804 29.700 0.048 0.000 0.758 252 E HN 0.455 nan 8.360 nan 0.000 0.467 253 E N 0.931 121.164 120.200 0.054 0.000 2.051 253 E HA -0.205 4.145 4.350 0.000 0.000 0.192 253 E C 2.193 178.851 176.600 0.098 0.000 0.991 253 E CA 0.766 57.208 56.400 0.070 0.000 0.799 253 E CB -0.008 29.724 29.700 0.053 0.000 0.748 253 E HN 0.074 nan 8.360 nan 0.000 0.449 254 R N 1.173 121.706 120.500 0.055 0.000 2.082 254 R HA -0.171 4.169 4.340 0.000 0.000 0.234 254 R C 2.201 178.626 176.300 0.210 0.000 1.136 254 R CA 1.888 58.029 56.100 0.070 0.000 0.935 254 R CB 0.011 30.259 30.300 -0.087 0.000 0.842 254 R HN -0.041 nan 8.270 nan 0.000 0.430 255 K N -0.328 120.169 120.400 0.162 0.000 2.211 255 K HA -0.175 4.146 4.320 0.000 0.000 0.204 255 K C 2.269 178.959 176.600 0.150 0.000 1.047 255 K CA 1.311 57.701 56.287 0.172 0.000 0.935 255 K CB -0.115 32.456 32.500 0.119 0.000 0.728 255 K HN 0.167 nan 8.250 nan 0.000 0.452 256 R N 1.227 121.807 120.500 0.134 0.000 2.075 256 R HA -0.054 4.286 4.340 0.000 0.000 0.226 256 R C 1.723 178.103 176.300 0.133 0.000 1.114 256 R CA 1.275 57.441 56.100 0.110 0.000 0.972 256 R CB 0.202 30.555 30.300 0.089 0.000 0.869 256 R HN 0.062 nan 8.270 nan 0.000 0.437 257 K N -0.522 120.003 120.400 0.208 0.000 1.995 257 K HA -0.041 4.279 4.320 0.000 0.000 0.207 257 K C 1.674 178.413 176.600 0.232 0.000 1.041 257 K CA 1.210 57.644 56.287 0.244 0.000 0.942 257 K CB -0.058 32.700 32.500 0.429 0.000 0.731 257 K HN 0.103 nan 8.250 nan 0.000 0.439 258 F N 1.469 121.495 119.950 0.126 0.000 2.727 258 F HA 0.181 4.708 4.527 -0.000 0.000 0.302 258 F C 0.138 175.991 175.800 0.088 0.000 1.097 258 F CA -0.319 57.764 58.000 0.138 0.000 1.330 258 F CB -0.194 38.980 39.000 0.289 0.000 1.084 258 F HN -0.155 nan 8.300 nan 0.000 0.578 259 S N 0.481 116.350 115.700 0.282 0.000 3.341 259 S HA -0.249 4.221 4.470 0.000 0.000 0.414 259 S C -0.357 174.312 174.600 0.116 0.000 0.869 259 S CA 0.095 58.390 58.200 0.158 0.000 1.349 259 S CB -1.873 61.366 63.200 0.064 0.000 0.938 259 S HN 0.361 nan 8.310 nan 0.000 0.615 260 Y N 0.000 120.352 120.300 0.087 0.000 2.660 260 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 260 Y CA 0.000 58.136 58.100 0.059 0.000 1.940 260 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 260 Y HN 0.000 nan 8.280 nan 0.000 0.758