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 1urw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEXXYGVVYK ARNKLTGEVV ALKKIXXXXX XXXXXXTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AXXXXXXXXX XXVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.305 32.600 -0.491 0.000 1.302 2 E N 0.375 120.567 120.200 -0.014 0.000 2.511 2 E HA 0.026 4.398 4.350 0.036 0.000 0.196 2 E C 0.513 177.089 176.600 -0.039 0.000 1.066 2 E CA 0.807 57.193 56.400 -0.024 0.000 0.871 2 E CB -0.549 29.133 29.700 -0.030 0.000 0.863 2 E HN 0.682 nan 8.360 nan 0.000 0.520 3 N N -0.497 118.180 118.700 -0.038 0.000 2.398 3 N HA 0.096 4.858 4.740 0.036 0.000 0.188 3 N C -0.744 174.495 175.510 -0.451 0.000 1.122 3 N CA -0.081 52.832 53.050 -0.228 0.000 0.866 3 N CB 0.204 38.517 38.487 -0.291 0.000 0.970 3 N HN -0.001 nan 8.380 nan 0.000 0.462 4 F N 0.660 120.554 119.950 -0.094 0.000 2.520 4 F HA 0.442 4.991 4.527 0.037 0.000 0.322 4 F C 0.426 176.172 175.800 -0.091 0.000 1.103 4 F CA -0.871 57.078 58.000 -0.086 0.000 0.926 4 F CB 1.408 40.352 39.000 -0.093 0.000 1.154 4 F HN -0.218 nan 8.300 nan 0.000 0.453 5 Q N 1.397 121.246 119.800 0.082 0.000 2.341 5 Q HA 0.663 5.025 4.340 0.036 0.000 0.268 5 Q C -0.338 175.674 176.000 0.021 0.000 1.013 5 Q CA -1.089 54.725 55.803 0.018 0.000 0.798 5 Q CB 0.927 29.656 28.738 -0.015 0.000 1.253 5 Q HN 0.873 nan 8.270 nan 0.000 0.457 6 K N 1.042 121.427 120.400 -0.025 0.000 2.451 6 K HA 0.443 4.785 4.320 0.036 0.000 0.280 6 K C 0.850 177.451 176.600 0.001 0.000 1.020 6 K CA 0.471 56.736 56.287 -0.038 0.000 1.008 6 K CB 0.799 33.196 32.500 -0.171 0.000 0.917 6 K HN 0.825 nan 8.250 nan 0.000 0.478 7 V N 1.245 121.179 119.914 0.034 0.000 2.599 7 V HA 0.168 4.310 4.120 0.036 0.000 0.237 7 V C 0.566 176.694 176.094 0.056 0.000 1.081 7 V CA 0.957 63.271 62.300 0.023 0.000 1.107 7 V CB -0.003 31.813 31.823 -0.011 0.000 0.808 7 V HN 0.959 nan 8.190 nan 0.000 0.486 8 E N -1.073 119.189 120.200 0.103 0.000 2.430 8 E HA 0.545 4.917 4.350 0.036 0.000 0.279 8 E C -0.962 175.758 176.600 0.201 0.000 1.003 8 E CA -0.591 55.885 56.400 0.128 0.000 0.801 8 E CB 1.652 31.405 29.700 0.089 0.000 1.313 8 E HN 0.165 nan 8.360 nan 0.000 0.459 9 K N 1.343 121.846 120.400 0.170 0.000 2.276 9 K HA 0.364 4.705 4.320 0.036 0.000 0.283 9 K C 0.299 176.917 176.600 0.030 0.000 1.044 9 K CA -0.050 56.294 56.287 0.094 0.000 0.944 9 K CB -0.005 32.527 32.500 0.053 0.000 1.012 9 K HN 0.527 nan 8.250 nan 0.000 0.472 10 I N 0.318 120.871 120.570 -0.027 0.000 2.927 10 I HA 0.276 4.468 4.170 0.036 0.000 0.268 10 I C 1.192 177.277 176.117 -0.054 0.000 1.153 10 I CA 0.712 62.011 61.300 -0.002 0.000 1.459 10 I CB 0.847 38.867 38.000 0.033 0.000 1.149 10 I HN 0.838 nan 8.210 nan 0.000 0.443 11 G N 0.257 108.986 108.800 -0.118 0.000 2.441 11 G HA2 0.490 4.472 3.960 0.036 0.000 0.294 11 G HA3 0.490 4.472 3.960 0.036 0.000 0.294 11 G C -1.633 173.176 174.900 -0.152 0.000 1.393 11 G CA -0.521 44.512 45.100 -0.113 0.000 0.796 11 G HN 0.068 nan 8.290 nan 0.000 0.494 16 G N -1.088 107.692 108.800 -0.034 0.000 2.333 16 G HA2 0.557 4.539 3.960 0.036 0.000 0.288 16 G HA3 0.557 4.539 3.960 0.036 0.000 0.288 16 G C -1.838 173.028 174.900 -0.057 0.000 1.286 16 G CA 0.231 45.310 45.100 -0.035 0.000 0.865 16 G HN 1.131 nan 8.290 nan 0.000 0.506 17 V N -0.083 119.791 119.914 -0.066 0.000 2.547 17 V HA 0.696 4.838 4.120 0.036 0.000 0.299 17 V C 0.120 176.053 176.094 -0.269 0.000 1.040 17 V CA -0.706 61.479 62.300 -0.192 0.000 0.913 17 V CB 1.472 33.155 31.823 -0.232 0.000 0.992 17 V HN 0.717 nan 8.190 nan 0.000 0.449 18 V N 4.276 123.974 119.914 -0.360 0.000 2.513 18 V HA 0.554 4.696 4.120 0.036 0.000 0.299 18 V C -1.054 174.797 176.094 -0.405 0.000 1.035 18 V CA -0.703 61.454 62.300 -0.239 0.000 0.889 18 V CB 1.434 33.194 31.823 -0.105 0.000 0.988 18 V HN 0.760 nan 8.190 nan 0.000 0.440 19 Y N 1.875 122.230 120.300 0.091 0.000 2.499 19 Y HA 0.517 5.091 4.550 0.039 0.000 0.347 19 Y C 0.151 176.114 175.900 0.105 0.000 0.987 19 Y CA -0.921 57.231 58.100 0.087 0.000 1.044 19 Y CB 1.988 40.493 38.460 0.074 0.000 1.245 19 Y HN 0.491 nan 8.280 nan 0.000 0.461 20 K N 2.090 122.644 120.400 0.256 0.000 2.227 20 K HA 0.814 5.155 4.320 0.036 0.000 0.280 20 K C -1.106 175.546 176.600 0.088 0.000 1.041 20 K CA -0.171 56.195 56.287 0.132 0.000 0.905 20 K CB 0.535 33.062 32.500 0.044 0.000 1.068 20 K HN 0.822 nan 8.250 nan 0.000 0.470 21 A N 3.696 126.551 122.820 0.059 0.000 2.530 21 A HA 0.661 5.003 4.320 0.036 0.000 0.288 21 A C -1.487 176.143 177.584 0.078 0.000 1.172 21 A CA -0.936 51.153 52.037 0.086 0.000 0.733 21 A CB 1.514 20.607 19.000 0.156 0.000 1.320 21 A HN 0.784 nan 8.150 nan 0.000 0.419 22 R N 0.940 121.496 120.500 0.093 0.000 2.534 22 R HA 0.372 4.734 4.340 0.036 0.000 0.301 22 R C -1.010 175.282 176.300 -0.014 0.000 0.961 22 R CA -0.419 55.701 56.100 0.033 0.000 0.871 22 R CB 1.040 31.325 30.300 -0.026 0.000 1.170 22 R HN 0.708 nan 8.270 nan 0.000 0.446 23 N N 3.857 122.493 118.700 -0.107 0.000 2.415 23 N HA 0.027 4.789 4.740 0.036 0.000 0.250 23 N C -0.352 174.976 175.510 -0.305 0.000 1.127 23 N CA 0.149 52.934 53.050 -0.441 0.000 0.945 23 N CB 0.841 39.111 38.487 -0.362 0.000 1.196 23 N HN 0.664 nan 8.380 nan 0.000 0.499 24 K N 2.541 122.755 120.400 -0.309 0.000 2.585 24 K HA -0.069 4.273 4.320 0.036 0.000 0.194 24 K C 1.137 177.631 176.600 -0.177 0.000 1.037 24 K CA 0.634 56.806 56.287 -0.192 0.000 0.964 24 K CB -0.090 32.315 32.500 -0.158 0.000 0.787 24 K HN 0.430 nan 8.250 nan 0.000 0.488 25 L N -0.471 120.618 121.223 -0.223 0.000 3.110 25 L HA 0.453 4.815 4.340 0.036 0.000 0.266 25 L C 1.287 178.080 176.870 -0.127 0.000 1.257 25 L CA 0.910 55.652 54.840 -0.163 0.000 1.038 25 L CB -0.398 41.554 42.059 -0.178 0.000 1.395 25 L HN 0.367 nan 8.230 nan 0.000 0.566 26 T N -4.469 110.015 114.554 -0.116 0.000 3.508 26 T HA 0.466 4.838 4.350 0.036 0.000 0.278 26 T C 2.058 176.722 174.700 -0.061 0.000 0.881 26 T CA 1.214 63.269 62.100 -0.076 0.000 0.774 26 T CB -0.591 68.236 68.868 -0.068 0.000 1.230 26 T HN 1.957 nan 8.240 nan 0.000 0.837 27 G N 1.326 110.080 108.800 -0.077 0.000 2.162 27 G HA2 -0.202 3.780 3.960 0.036 0.000 0.260 27 G HA3 -0.202 3.780 3.960 0.036 0.000 0.260 27 G C -0.012 174.865 174.900 -0.038 0.000 0.976 27 G CA 0.832 45.898 45.100 -0.057 0.000 0.655 27 G HN 1.067 nan 8.290 nan 0.000 0.533 28 E N 0.154 120.335 120.200 -0.031 0.000 2.360 28 E HA 0.436 4.808 4.350 0.036 0.000 0.269 28 E C 0.197 176.810 176.600 0.021 0.000 1.022 28 E CA -0.535 55.870 56.400 0.008 0.000 0.887 28 E CB 0.826 30.545 29.700 0.032 0.000 0.990 28 E HN 0.107 nan 8.360 nan 0.000 0.426 29 V N 5.752 125.676 119.914 0.017 0.000 2.439 29 V HA 0.320 4.462 4.120 0.036 0.000 0.282 29 V C 0.196 176.320 176.094 0.050 0.000 1.039 29 V CA -0.269 62.007 62.300 -0.042 0.000 0.913 29 V CB 0.963 32.679 31.823 -0.178 0.000 0.983 29 V HN 0.577 nan 8.190 nan 0.000 0.460 30 V N 2.176 122.139 119.914 0.080 0.000 3.167 30 V HA 1.026 5.167 4.120 0.036 0.000 0.310 30 V C -0.287 175.960 176.094 0.254 0.000 1.207 30 V CA -1.065 61.365 62.300 0.217 0.000 1.059 30 V CB 2.018 33.980 31.823 0.233 0.000 1.079 30 V HN 0.988 nan 8.190 nan 0.000 0.446 31 A N 1.632 124.661 122.820 0.349 0.000 2.271 31 A HA 0.841 5.183 4.320 0.036 0.000 0.317 31 A C -1.008 176.763 177.584 0.312 0.000 1.245 31 A CA -0.451 51.800 52.037 0.356 0.000 0.857 31 A CB 0.863 20.072 19.000 0.349 0.000 1.175 31 A HN 1.311 nan 8.150 nan 0.000 0.512 32 L N 2.374 123.749 121.223 0.254 0.000 2.305 32 L HA 0.543 4.905 4.340 0.036 0.000 0.284 32 L C -0.093 176.952 176.870 0.292 0.000 1.013 32 L CA -0.153 54.814 54.840 0.212 0.000 0.819 32 L CB 1.347 43.465 42.059 0.098 0.000 1.227 32 L HN 0.661 nan 8.230 nan 0.000 0.417 33 K N 4.949 125.525 120.400 0.293 0.000 2.274 33 K HA 0.370 4.712 4.320 0.036 0.000 0.262 33 K C -0.962 175.748 176.600 0.182 0.000 0.961 33 K CA -0.695 55.732 56.287 0.233 0.000 0.833 33 K CB 1.010 33.675 32.500 0.275 0.000 1.102 33 K HN 0.603 nan 8.250 nan 0.000 0.436 34 K N 6.291 126.777 120.400 0.144 0.000 2.240 34 K HA 0.316 4.658 4.320 0.036 0.000 0.271 34 K C -0.646 175.896 176.600 -0.098 0.000 1.018 34 K CA -0.510 55.754 56.287 -0.039 0.000 0.874 34 K CB 0.681 33.247 32.500 0.111 0.000 1.098 34 K HN 0.562 nan 8.250 nan 0.000 0.458 48 A N 1.627 124.433 122.820 -0.023 0.000 1.872 48 A HA 0.235 4.577 4.320 0.036 0.000 0.214 48 A C 2.035 179.592 177.584 -0.045 0.000 1.187 48 A CA 1.582 53.597 52.037 -0.037 0.000 0.614 48 A CB -0.864 18.100 19.000 -0.060 0.000 0.826 48 A HN 0.618 nan 8.150 nan 0.000 0.442 49 I N -0.155 120.379 120.570 -0.059 0.000 2.151 49 I HA -0.372 3.820 4.170 0.036 0.000 0.243 49 I C 3.246 179.353 176.117 -0.017 0.000 1.080 49 I CA 1.837 63.106 61.300 -0.051 0.000 1.339 49 I CB -0.601 37.386 38.000 -0.022 0.000 1.039 49 I HN 0.493 nan 8.210 nan 0.000 0.409 50 R N 0.988 121.485 120.500 -0.005 0.000 2.070 50 R HA -0.185 4.177 4.340 0.036 0.000 0.233 50 R C 1.970 178.271 176.300 0.002 0.000 1.137 50 R CA 1.893 57.995 56.100 0.003 0.000 0.945 50 R CB -1.616 28.688 30.300 0.007 0.000 0.845 50 R HN 0.519 nan 8.270 nan 0.000 0.430 51 E N 0.382 120.582 120.200 0.001 0.000 2.058 51 E HA -0.132 4.240 4.350 0.036 0.000 0.194 51 E C 2.137 178.741 176.600 0.007 0.000 0.997 51 E CA 1.280 57.683 56.400 0.006 0.000 0.801 51 E CB -0.187 29.518 29.700 0.008 0.000 0.746 51 E HN 0.442 nan 8.360 nan 0.000 0.450 52 I N 1.174 121.743 120.570 -0.002 0.000 2.226 52 I HA -0.210 3.982 4.170 0.036 0.000 0.245 52 I C 2.291 178.405 176.117 -0.005 0.000 1.100 52 I CA 1.220 62.519 61.300 -0.002 0.000 1.374 52 I CB -1.227 36.759 38.000 -0.022 0.000 1.057 52 I HN -0.029 nan 8.210 nan 0.000 0.413 53 S N 0.836 116.533 115.700 -0.006 0.000 2.442 53 S HA -0.111 4.381 4.470 0.036 0.000 0.236 53 S C 1.920 176.521 174.600 0.001 0.000 1.007 53 S CA 0.745 58.943 58.200 -0.004 0.000 0.965 53 S CB -0.261 62.941 63.200 0.003 0.000 0.773 53 S HN 0.252 nan 8.310 nan 0.000 0.504 54 L N 1.064 122.290 121.223 0.005 0.000 2.179 54 L HA 0.165 4.527 4.340 0.036 0.000 0.208 54 L C 1.810 178.682 176.870 0.004 0.000 1.096 54 L CA 1.233 56.077 54.840 0.007 0.000 0.779 54 L CB -0.431 41.634 42.059 0.010 0.000 0.922 54 L HN 0.299 nan 8.230 nan 0.000 0.443 55 L N -1.001 120.227 121.223 0.009 0.000 2.291 55 L HA -0.171 4.191 4.340 0.036 0.000 0.214 55 L C 2.341 179.220 176.870 0.014 0.000 1.120 55 L CA 0.745 55.594 54.840 0.016 0.000 0.799 55 L CB -0.426 41.661 42.059 0.048 0.000 0.925 55 L HN 0.236 nan 8.230 nan 0.000 0.446 56 K N 0.782 121.183 120.400 0.002 0.000 2.362 56 K HA -0.159 4.183 4.320 0.036 0.000 0.200 56 K C 1.910 178.511 176.600 0.002 0.000 1.046 56 K CA 1.383 57.666 56.287 -0.006 0.000 0.952 56 K CB 0.191 32.680 32.500 -0.019 0.000 0.753 56 K HN 0.385 nan 8.250 nan 0.000 0.466 57 E N 0.452 120.655 120.200 0.004 0.000 2.447 57 E HA 0.011 4.383 4.350 0.036 0.000 0.195 57 E C 0.579 177.185 176.600 0.011 0.000 1.028 57 E CA 0.062 56.467 56.400 0.009 0.000 0.876 57 E CB -0.071 29.636 29.700 0.011 0.000 0.885 57 E HN 0.189 nan 8.360 nan 0.000 0.500 58 L N 3.067 124.292 121.223 0.003 0.000 2.395 58 L HA 0.239 4.601 4.340 0.036 0.000 0.268 58 L C -0.833 176.074 176.870 0.061 0.000 1.223 58 L CA -0.298 54.555 54.840 0.023 0.000 1.093 58 L CB -0.205 41.830 42.059 -0.040 0.000 1.349 58 L HN 0.130 nan 8.230 nan 0.000 0.427 59 N N 2.963 121.689 118.700 0.042 0.000 2.405 59 N HA 0.419 5.181 4.740 0.036 0.000 0.299 59 N C -1.129 174.205 175.510 -0.294 0.000 1.075 59 N CA -0.557 52.452 53.050 -0.068 0.000 0.884 59 N CB 1.651 40.109 38.487 -0.048 0.000 1.194 59 N HN 0.498 nan 8.380 nan 0.000 0.491 60 H N 1.269 120.069 119.070 -0.450 0.000 3.094 60 H HA 0.159 4.736 4.556 0.036 0.000 0.346 60 H C -2.322 172.809 175.328 -0.329 0.000 1.238 60 H CA -0.939 54.737 56.048 -0.620 0.000 1.209 60 H CB 2.317 31.421 29.762 -1.097 0.000 1.911 60 H HN 0.205 nan 8.280 nan 0.000 0.540 61 P HA -0.050 nan 4.420 nan 0.000 0.221 61 P C 0.030 177.302 177.300 -0.047 0.000 1.145 61 P CA 1.259 64.200 63.100 -0.265 0.000 0.795 61 P CB 0.214 31.710 31.700 -0.340 0.000 0.775 62 N N -0.893 117.936 118.700 0.215 0.000 2.273 62 N HA 0.241 5.003 4.740 0.036 0.000 0.231 62 N C -0.193 175.347 175.510 0.049 0.000 1.134 62 N CA -0.093 53.019 53.050 0.103 0.000 0.856 62 N CB 0.196 38.735 38.487 0.087 0.000 1.068 62 N HN 0.134 nan 8.380 nan 0.000 0.510 63 I N 0.806 121.402 120.570 0.044 0.000 2.478 63 I HA 0.231 4.423 4.170 0.036 0.000 0.287 63 I C -0.265 175.876 176.117 0.040 0.000 1.042 63 I CA -1.138 60.190 61.300 0.047 0.000 1.067 63 I CB 2.254 40.262 38.000 0.014 0.000 1.233 63 I HN -0.230 nan 8.210 nan 0.000 0.431 64 V N 6.264 126.207 119.914 0.049 0.000 2.509 64 V HA -0.077 4.065 4.120 0.036 0.000 0.297 64 V C 0.751 176.936 176.094 0.152 0.000 1.014 64 V CA 0.169 62.502 62.300 0.055 0.000 1.127 64 V CB 0.216 32.034 31.823 -0.007 0.000 0.925 64 V HN 0.676 nan 8.190 nan 0.000 0.480 65 K N 4.504 124.982 120.400 0.130 0.000 2.412 65 K HA 0.181 4.523 4.320 0.036 0.000 0.281 65 K C -0.467 176.252 176.600 0.198 0.000 1.027 65 K CA -0.652 55.712 56.287 0.129 0.000 0.989 65 K CB 0.507 33.046 32.500 0.065 0.000 0.935 65 K HN 0.508 nan 8.250 nan 0.000 0.475 66 L N 7.258 128.547 121.223 0.110 0.000 2.282 66 L HA 0.157 4.519 4.340 0.036 0.000 0.287 66 L C 0.440 177.245 176.870 -0.108 0.000 1.075 66 L CA 0.225 55.008 54.840 -0.095 0.000 0.839 66 L CB 0.449 42.452 42.059 -0.093 0.000 1.219 66 L HN 0.838 nan 8.230 nan 0.000 0.434 67 L N 2.639 123.789 121.223 -0.121 0.000 2.023 67 L HA 0.092 4.454 4.340 0.036 0.000 0.205 67 L C 0.076 176.907 176.870 -0.065 0.000 1.073 67 L CA 1.086 55.893 54.840 -0.054 0.000 0.745 67 L CB -0.160 41.898 42.059 -0.003 0.000 0.900 67 L HN 0.622 nan 8.230 nan 0.000 0.435 68 D N -2.765 117.565 120.400 -0.117 0.000 2.602 68 D HA 0.450 5.112 4.640 0.036 0.000 0.236 68 D C -1.356 174.872 176.300 -0.119 0.000 1.209 68 D CA -0.368 53.586 54.000 -0.078 0.000 0.831 68 D CB 3.062 43.856 40.800 -0.009 0.000 1.478 68 D HN -0.349 nan 8.370 nan 0.000 0.438 69 V N 1.684 121.563 119.914 -0.059 0.000 2.444 69 V HA 0.492 4.634 4.120 0.036 0.000 0.294 69 V C -0.570 175.540 176.094 0.028 0.000 1.022 69 V CA -0.576 61.700 62.300 -0.040 0.000 0.850 69 V CB 1.411 33.213 31.823 -0.035 0.000 0.992 69 V HN 0.443 nan 8.190 nan 0.000 0.426 70 I N 4.617 125.230 120.570 0.072 0.000 2.382 70 I HA 0.388 4.580 4.170 0.036 0.000 0.285 70 I C -0.784 175.478 176.117 0.242 0.000 1.007 70 I CA -0.562 60.820 61.300 0.138 0.000 1.142 70 I CB 1.299 39.367 38.000 0.112 0.000 1.289 70 I HN 0.610 nan 8.210 nan 0.000 0.453 71 H N 5.944 125.064 119.070 0.083 0.000 2.581 71 H HA 0.582 5.160 4.556 0.037 0.000 0.308 71 H C -0.884 174.494 175.328 0.084 0.000 1.040 71 H CA -0.614 55.480 56.048 0.076 0.000 1.231 71 H CB 0.821 30.607 29.762 0.039 0.000 1.396 71 H HN 0.679 nan 8.280 nan 0.000 0.467 72 T N 0.493 115.188 114.554 0.236 0.000 2.982 72 T HA 0.510 4.882 4.350 0.036 0.000 0.321 72 T C 0.172 174.938 174.700 0.109 0.000 1.229 72 T CA -0.332 61.811 62.100 0.071 0.000 1.044 72 T CB 1.146 70.073 68.868 0.099 0.000 1.184 72 T HN 0.650 nan 8.240 nan 0.000 0.477 73 E N -0.407 119.809 120.200 0.026 0.000 2.360 73 E HA -0.209 4.163 4.350 0.036 0.000 0.238 73 E C 1.049 177.693 176.600 0.073 0.000 1.186 73 E CA 2.166 58.595 56.400 0.047 0.000 0.719 73 E CB -2.925 26.822 29.700 0.078 0.000 1.236 73 E HN 2.703 nan 8.360 nan 0.000 0.386 74 N N -4.067 114.679 118.700 0.077 0.000 2.778 74 N HA 0.120 4.882 4.740 0.036 0.000 0.249 74 N C 0.951 176.564 175.510 0.173 0.000 1.069 74 N CA 2.942 56.092 53.050 0.167 0.000 0.831 74 N CB -2.494 36.046 38.487 0.087 0.000 1.142 74 N HN 2.542 nan 8.380 nan 0.000 0.573 75 K N -0.525 119.977 120.400 0.170 0.000 2.156 75 K HA 0.928 5.270 4.320 0.036 0.000 0.250 75 K C -0.326 176.288 176.600 0.023 0.000 0.955 75 K CA -0.116 56.186 56.287 0.024 0.000 0.855 75 K CB 1.667 34.160 32.500 -0.012 0.000 1.101 75 K HN 1.320 nan 8.250 nan 0.000 0.434 76 L N 1.835 122.926 121.223 -0.221 0.000 2.325 76 L HA 0.652 5.014 4.340 0.036 0.000 0.281 76 L C -1.730 174.947 176.870 -0.322 0.000 1.004 76 L CA -0.758 53.971 54.840 -0.184 0.000 0.823 76 L CB 1.104 43.045 42.059 -0.196 0.000 1.236 76 L HN 0.701 nan 8.230 nan 0.000 0.415 77 Y N 5.183 125.476 120.300 -0.012 0.000 2.376 77 Y HA 0.639 5.211 4.550 0.036 0.000 0.340 77 Y C -0.582 175.262 175.900 -0.093 0.000 0.965 77 Y CA -0.653 57.422 58.100 -0.040 0.000 1.078 77 Y CB 1.841 40.261 38.460 -0.067 0.000 1.193 77 Y HN 0.373 nan 8.280 nan 0.000 0.452 78 L N 4.239 125.487 121.223 0.043 0.000 2.341 78 L HA 0.660 5.022 4.340 0.036 0.000 0.278 78 L C -0.990 175.722 176.870 -0.262 0.000 1.005 78 L CA -1.167 53.570 54.840 -0.171 0.000 0.818 78 L CB 1.686 43.635 42.059 -0.184 0.000 1.259 78 L HN 0.315 nan 8.230 nan 0.000 0.418 79 V N 3.392 123.066 119.914 -0.399 0.000 2.347 79 V HA 0.436 4.578 4.120 0.036 0.000 0.280 79 V C -0.406 175.464 176.094 -0.373 0.000 1.021 79 V CA -0.326 61.803 62.300 -0.285 0.000 0.847 79 V CB 1.077 32.781 31.823 -0.199 0.000 0.990 79 V HN 0.379 nan 8.190 nan 0.000 0.444 80 F N 2.203 122.181 119.950 0.046 0.000 2.507 80 F HA 0.502 5.054 4.527 0.040 0.000 0.327 80 F C 0.769 176.627 175.800 0.098 0.000 1.068 80 F CA -1.035 57.002 58.000 0.062 0.000 0.965 80 F CB 1.344 40.378 39.000 0.055 0.000 1.192 80 F HN 0.635 nan 8.300 nan 0.000 0.476 81 E N 0.992 121.363 120.200 0.285 0.000 2.404 81 E HA 0.124 4.496 4.350 0.036 0.000 0.261 81 E C -1.353 175.402 176.600 0.257 0.000 1.074 81 E CA -0.361 56.170 56.400 0.217 0.000 0.917 81 E CB 0.796 30.578 29.700 0.136 0.000 0.965 81 E HN 0.462 nan 8.360 nan 0.000 0.433 82 F N 2.498 122.507 119.950 0.099 0.000 2.420 82 F HA 0.402 4.951 4.527 0.037 0.000 0.342 82 F C -1.236 174.593 175.800 0.048 0.000 1.113 82 F CA -0.855 57.196 58.000 0.086 0.000 1.059 82 F CB 0.750 39.816 39.000 0.109 0.000 1.128 82 F HN 0.402 nan 8.300 nan 0.000 0.475 83 L N 5.312 126.110 121.223 -0.709 0.000 2.313 83 L HA 0.355 4.717 4.340 0.036 0.000 0.268 83 L C 1.077 177.426 176.870 -0.869 0.000 1.010 83 L CA -0.522 53.912 54.840 -0.676 0.000 0.814 83 L CB 1.133 42.897 42.059 -0.491 0.000 1.304 83 L HN 0.575 nan 8.230 nan 0.000 0.441 84 H N -0.477 118.326 119.070 -0.446 0.000 2.428 84 H HA 0.107 4.684 4.556 0.035 0.000 0.296 84 H C 0.110 175.307 175.328 -0.219 0.000 1.062 84 H CA 0.546 56.426 56.048 -0.281 0.000 1.350 84 H CB 0.204 29.896 29.762 -0.116 0.000 1.403 84 H HN 0.464 nan 8.280 nan 0.000 0.533 85 Q N 0.575 120.295 119.800 -0.133 0.000 2.578 85 Q HA 0.236 4.598 4.340 0.036 0.000 0.284 85 Q C -1.769 174.150 176.000 -0.134 0.000 0.960 85 Q CA -0.850 54.900 55.803 -0.089 0.000 0.809 85 Q CB 2.113 30.837 28.738 -0.023 0.000 1.462 85 Q HN 0.247 nan 8.270 nan 0.000 0.392 86 D N 0.875 121.225 120.400 -0.084 0.000 2.326 86 D HA 0.177 4.839 4.640 0.036 0.000 0.251 86 D C 0.563 176.843 176.300 -0.034 0.000 1.023 86 D CA -0.682 53.260 54.000 -0.097 0.000 0.966 86 D CB 0.914 41.659 40.800 -0.092 0.000 1.156 86 D HN 0.469 nan 8.370 nan 0.000 0.494 87 L N 0.399 121.589 121.223 -0.055 0.000 2.141 87 L HA -0.046 4.316 4.340 0.036 0.000 0.209 87 L C 1.969 178.894 176.870 0.092 0.000 1.094 87 L CA 1.769 56.631 54.840 0.036 0.000 0.763 87 L CB -0.877 41.161 42.059 -0.035 0.000 0.908 87 L HN 0.563 nan 8.230 nan 0.000 0.437 88 K N 0.319 120.736 120.400 0.029 0.000 2.026 88 K HA -0.244 4.098 4.320 0.036 0.000 0.208 88 K C 2.253 178.891 176.600 0.062 0.000 1.048 88 K CA 2.020 58.330 56.287 0.038 0.000 0.929 88 K CB -0.338 32.163 32.500 0.001 0.000 0.713 88 K HN 0.308 nan 8.250 nan 0.000 0.439 89 K N -0.875 119.564 120.400 0.066 0.000 2.057 89 K HA -0.144 4.198 4.320 0.036 0.000 0.207 89 K C 2.145 178.825 176.600 0.133 0.000 1.049 89 K CA 1.522 57.857 56.287 0.079 0.000 0.931 89 K CB -0.353 32.188 32.500 0.068 0.000 0.714 89 K HN 0.237 nan 8.250 nan 0.000 0.440 90 F N 1.026 120.982 119.950 0.010 0.000 2.134 90 F HA -0.182 4.377 4.527 0.053 0.000 0.299 90 F C 2.112 177.941 175.800 0.048 0.000 1.097 90 F CA 1.338 59.358 58.000 0.033 0.000 1.264 90 F CB 0.032 39.063 39.000 0.052 0.000 1.001 90 F HN 0.009 nan 8.300 nan 0.000 0.479 91 M N -0.027 119.583 119.600 0.017 0.000 2.159 91 M HA -0.220 4.282 4.480 0.036 0.000 0.263 91 M C 1.611 177.859 176.300 -0.087 0.000 1.063 91 M CA 1.600 56.852 55.300 -0.079 0.000 1.110 91 M CB -0.536 32.084 32.600 0.033 0.000 1.374 91 M HN 0.079 nan 8.290 nan 0.000 0.411 92 D N 0.590 120.974 120.400 -0.027 0.000 2.117 92 D HA -0.084 4.577 4.640 0.036 0.000 0.197 92 D C 1.910 178.181 176.300 -0.048 0.000 0.987 92 D CA 1.566 55.554 54.000 -0.019 0.000 0.829 92 D CB -0.163 40.644 40.800 0.011 0.000 0.961 92 D HN 0.322 nan 8.370 nan 0.000 0.460 93 A N 0.102 122.884 122.820 -0.063 0.000 2.067 93 A HA -0.058 4.284 4.320 0.036 0.000 0.219 93 A C 2.050 179.555 177.584 -0.133 0.000 1.158 93 A CA 1.118 53.115 52.037 -0.067 0.000 0.661 93 A CB -0.047 18.942 19.000 -0.019 0.000 0.801 93 A HN 0.113 nan 8.150 nan 0.000 0.452 94 S N -0.540 115.012 115.700 -0.246 0.000 2.572 94 S HA 0.402 4.894 4.470 0.036 0.000 0.228 94 S C 1.697 176.209 174.600 -0.147 0.000 0.963 94 S CA 0.294 58.338 58.200 -0.260 0.000 0.939 94 S CB 0.273 63.176 63.200 -0.494 0.000 0.804 94 S HN 0.707 nan 8.310 nan 0.000 0.480 95 A N 1.769 124.529 122.820 -0.100 0.000 1.978 95 A HA -0.022 4.320 4.320 0.036 0.000 0.220 95 A C 1.910 179.464 177.584 -0.050 0.000 1.170 95 A CA 1.117 53.116 52.037 -0.064 0.000 0.636 95 A CB -0.524 18.451 19.000 -0.041 0.000 0.810 95 A HN 0.506 nan 8.150 nan 0.000 0.448 96 L N -0.721 120.476 121.223 -0.044 0.000 2.072 96 L HA -0.107 4.255 4.340 0.036 0.000 0.205 96 L C 2.750 179.599 176.870 -0.034 0.000 1.079 96 L CA 1.908 56.728 54.840 -0.033 0.000 0.752 96 L CB -0.618 41.428 42.059 -0.022 0.000 0.906 96 L HN 0.664 nan 8.230 nan 0.000 0.436 97 T N -4.151 110.380 114.554 -0.040 0.000 2.969 97 T HA 0.413 4.785 4.350 0.036 0.000 0.250 97 T C 0.897 175.571 174.700 -0.042 0.000 1.021 97 T CA 0.294 62.373 62.100 -0.035 0.000 1.003 97 T CB 0.774 69.626 68.868 -0.027 0.000 1.040 97 T HN 0.424 nan 8.240 nan 0.000 0.492 98 G N 1.485 110.249 108.800 -0.061 0.000 2.705 98 G HA2 -0.056 3.926 3.960 0.036 0.000 0.686 98 G HA3 -0.056 3.926 3.960 0.036 0.000 0.686 98 G C -0.630 174.231 174.900 -0.065 0.000 1.285 98 G CA -0.684 44.377 45.100 -0.064 0.000 0.800 98 G HN 0.626 nan 8.290 nan 0.000 0.611 99 I N 2.370 122.903 120.570 -0.061 0.000 2.556 99 I HA 0.195 4.387 4.170 0.036 0.000 0.284 99 I C -1.470 174.661 176.117 0.023 0.000 1.114 99 I CA -1.471 59.818 61.300 -0.019 0.000 1.418 99 I CB 0.858 38.889 38.000 0.053 0.000 1.394 99 I HN 0.252 nan 8.210 nan 0.000 0.552 100 P HA -0.062 nan 4.420 nan 0.000 0.266 100 P C 0.549 177.865 177.300 0.026 0.000 1.195 100 P CA -0.290 62.821 63.100 0.019 0.000 0.768 100 P CB 0.606 32.313 31.700 0.013 0.000 0.838 101 L N 7.218 128.461 121.223 0.033 0.000 2.043 101 L HA -0.122 4.239 4.340 0.036 0.000 0.212 101 L C -0.948 175.938 176.870 0.027 0.000 1.075 101 L CA 2.553 57.430 54.840 0.061 0.000 0.752 101 L CB -2.083 40.013 42.059 0.062 0.000 0.891 101 L HN 0.398 nan 8.230 nan 0.000 0.432 102 P HA -0.169 nan 4.420 nan 0.000 0.216 102 P C 1.896 179.148 177.300 -0.080 0.000 1.150 102 P CA 1.156 64.221 63.100 -0.059 0.000 0.837 102 P CB -0.069 31.596 31.700 -0.058 0.000 0.786 103 L N -1.048 120.116 121.223 -0.098 0.000 2.109 103 L HA -0.033 4.329 4.340 0.036 0.000 0.207 103 L C 2.114 178.826 176.870 -0.264 0.000 1.086 103 L CA 1.501 56.192 54.840 -0.249 0.000 0.760 103 L CB -1.043 40.875 42.059 -0.234 0.000 0.910 103 L HN -0.128 nan 8.230 nan 0.000 0.437 104 I N -0.394 120.157 120.570 -0.032 0.000 2.179 104 I HA -0.338 3.854 4.170 0.036 0.000 0.242 104 I C 2.532 178.755 176.117 0.176 0.000 1.088 104 I CA 1.598 62.981 61.300 0.137 0.000 1.357 104 I CB -0.388 37.762 38.000 0.250 0.000 1.051 104 I HN 0.300 nan 8.210 nan 0.000 0.409 105 K N 0.518 121.000 120.400 0.137 0.000 2.057 105 K HA -0.219 4.123 4.320 0.036 0.000 0.207 105 K C 2.358 179.078 176.600 0.199 0.000 1.049 105 K CA 1.806 58.186 56.287 0.156 0.000 0.931 105 K CB -0.106 32.331 32.500 -0.105 0.000 0.714 105 K HN 0.137 nan 8.250 nan 0.000 0.440 106 S N -0.522 115.221 115.700 0.072 0.000 2.368 106 S HA -0.149 4.343 4.470 0.036 0.000 0.225 106 S C 1.879 176.632 174.600 0.254 0.000 1.030 106 S CA 0.957 59.218 58.200 0.101 0.000 0.999 106 S CB -0.352 62.832 63.200 -0.027 0.000 0.844 106 S HN 0.391 nan 8.310 nan 0.000 0.459 107 Y N 1.145 121.507 120.300 0.102 0.000 2.200 107 Y HA 0.029 4.597 4.550 0.030 0.000 0.290 107 Y C 2.278 178.212 175.900 0.056 0.000 1.137 107 Y CA 0.499 58.638 58.100 0.066 0.000 1.163 107 Y CB -1.250 37.251 38.460 0.069 0.000 0.988 107 Y HN 0.304 nan 8.280 nan 0.000 0.518 108 L N -0.750 120.626 121.223 0.256 0.000 2.046 108 L HA -0.201 4.160 4.340 0.036 0.000 0.208 108 L C 2.287 179.219 176.870 0.103 0.000 1.077 108 L CA 1.522 56.442 54.840 0.134 0.000 0.747 108 L CB -1.166 40.920 42.059 0.045 0.000 0.896 108 L HN 0.162 nan 8.230 nan 0.000 0.432 109 F N -0.064 119.841 119.950 -0.075 0.000 2.095 109 F HA -0.299 4.248 4.527 0.034 0.000 0.298 109 F C 2.510 178.177 175.800 -0.222 0.000 1.104 109 F CA 1.938 59.681 58.000 -0.428 0.000 1.232 109 F CB -0.064 38.679 39.000 -0.428 0.000 0.987 109 F HN 0.202 nan 8.300 nan 0.000 0.475 110 Q N 0.180 119.964 119.800 -0.027 0.000 2.084 110 Q HA -0.191 4.171 4.340 0.036 0.000 0.202 110 Q C 2.289 178.216 176.000 -0.122 0.000 0.978 110 Q CA 1.783 57.537 55.803 -0.082 0.000 0.844 110 Q CB -0.261 28.506 28.738 0.048 0.000 0.898 110 Q HN 0.496 nan 8.270 nan 0.000 0.426 111 L N 0.224 121.397 121.223 -0.083 0.000 2.141 111 L HA -0.169 4.193 4.340 0.036 0.000 0.209 111 L C 2.214 179.009 176.870 -0.125 0.000 1.094 111 L CA 0.714 55.500 54.840 -0.091 0.000 0.763 111 L CB -0.287 41.732 42.059 -0.067 0.000 0.908 111 L HN 0.258 nan 8.230 nan 0.000 0.437 112 L N -0.822 120.300 121.223 -0.169 0.000 2.093 112 L HA -0.209 4.153 4.340 0.036 0.000 0.208 112 L C 2.665 179.393 176.870 -0.236 0.000 1.085 112 L CA 1.145 55.876 54.840 -0.182 0.000 0.755 112 L CB -0.356 41.578 42.059 -0.207 0.000 0.904 112 L HN 0.333 nan 8.230 nan 0.000 0.435 113 Q N -0.464 119.141 119.800 -0.325 0.000 2.079 113 Q HA -0.148 4.214 4.340 0.036 0.000 0.200 113 Q C 2.295 178.125 176.000 -0.284 0.000 0.974 113 Q CA 1.454 57.088 55.803 -0.281 0.000 0.840 113 Q CB -0.354 28.223 28.738 -0.269 0.000 0.898 113 Q HN 0.603 nan 8.270 nan 0.000 0.430 114 G N 0.806 109.437 108.800 -0.283 0.000 2.418 114 G HA2 -0.216 3.766 3.960 0.036 0.000 0.217 114 G HA3 -0.216 3.766 3.960 0.036 0.000 0.217 114 G C 1.390 176.166 174.900 -0.207 0.000 1.158 114 G CA 0.459 45.346 45.100 -0.355 0.000 0.771 114 G HN 0.169 nan 8.290 nan 0.000 0.545 115 L N 0.550 121.677 121.223 -0.161 0.000 2.093 115 L HA -0.011 4.351 4.340 0.036 0.000 0.208 115 L C 3.415 180.058 176.870 -0.377 0.000 1.085 115 L CA 0.859 55.521 54.840 -0.296 0.000 0.755 115 L CB -0.425 41.454 42.059 -0.299 0.000 0.904 115 L HN 0.315 nan 8.230 nan 0.000 0.435 116 A N 0.046 122.758 122.820 -0.180 0.000 1.908 116 A HA -0.285 4.057 4.320 0.036 0.000 0.218 116 A C 2.167 179.745 177.584 -0.010 0.000 1.181 116 A CA 1.685 53.687 52.037 -0.058 0.000 0.627 116 A CB -0.798 18.179 19.000 -0.038 0.000 0.818 116 A HN 0.419 nan 8.150 nan 0.000 0.445 117 F N 0.214 120.043 119.950 -0.203 0.000 2.084 117 F HA -0.215 4.334 4.527 0.036 0.000 0.296 117 F C 2.509 178.276 175.800 -0.055 0.000 1.111 117 F CA 1.924 59.843 58.000 -0.136 0.000 1.224 117 F CB -0.609 38.171 39.000 -0.367 0.000 0.991 117 F HN 0.285 nan 8.300 nan 0.000 0.471 118 C N 0.290 119.507 119.300 -0.138 0.000 2.429 118 C HA -0.201 4.281 4.460 0.036 0.000 0.277 118 C C 2.655 177.632 174.990 -0.021 0.000 1.262 118 C CA 1.572 60.430 59.018 -0.266 0.000 1.733 118 C CB -1.817 25.568 27.740 -0.592 0.000 2.010 118 C HN 0.557 nan 8.230 nan 0.000 0.483 119 H N 0.638 119.701 119.070 -0.012 0.000 2.456 119 H HA -0.120 4.458 4.556 0.036 0.000 0.296 119 H C 2.412 177.717 175.328 -0.037 0.000 1.079 119 H CA 1.390 57.453 56.048 0.024 0.000 1.322 119 H CB -0.012 29.790 29.762 0.066 0.000 1.388 119 H HN 0.612 nan 8.280 nan 0.000 0.538 120 S N 0.144 115.859 115.700 0.025 0.000 2.481 120 S HA -0.136 4.355 4.470 0.036 0.000 0.231 120 S C 1.159 175.595 174.600 -0.274 0.000 0.996 120 S CA 0.941 59.071 58.200 -0.115 0.000 0.942 120 S CB -0.189 62.911 63.200 -0.166 0.000 0.768 120 S HN 0.502 nan 8.310 nan 0.000 0.520 121 H N 0.967 119.903 119.070 -0.224 0.000 2.520 121 H HA 0.493 5.071 4.556 0.036 0.000 0.284 121 H C 1.447 176.711 175.328 -0.106 0.000 1.037 121 H CA 0.512 56.434 56.048 -0.210 0.000 1.168 121 H CB 0.271 29.832 29.762 -0.336 0.000 1.497 121 H HN 0.478 nan 8.280 nan 0.000 0.547 122 R N -0.377 120.133 120.500 0.017 0.000 3.776 122 R HA -0.143 4.219 4.340 0.036 0.000 0.312 122 R C -0.503 175.838 176.300 0.069 0.000 1.181 122 R CA 0.944 57.063 56.100 0.031 0.000 0.836 122 R CB -3.286 27.016 30.300 0.003 0.000 1.324 122 R HN 0.124 nan 8.270 nan 0.000 0.501 123 V N 1.227 121.205 119.914 0.106 0.000 2.417 123 V HA 0.818 4.960 4.120 0.036 0.000 0.291 123 V C 0.604 176.911 176.094 0.355 0.000 1.024 123 V CA -0.321 62.065 62.300 0.144 0.000 0.861 123 V CB 1.683 33.514 31.823 0.014 0.000 0.985 123 V HN 0.657 nan 8.190 nan 0.000 0.436 124 L N 1.587 123.050 121.223 0.401 0.000 2.319 124 L HA 0.667 5.029 4.340 0.036 0.000 0.267 124 L C 1.101 178.292 176.870 0.535 0.000 1.011 124 L CA -0.777 54.390 54.840 0.544 0.000 0.818 124 L CB 1.265 43.511 42.059 0.311 0.000 1.316 124 L HN 0.539 nan 8.230 nan 0.000 0.432 125 H N 1.339 120.517 119.070 0.180 0.000 2.329 125 H HA 0.109 4.688 4.556 0.038 0.000 0.306 125 H C 0.813 176.102 175.328 -0.064 0.000 1.062 125 H CA 1.771 57.619 56.048 -0.333 0.000 1.364 125 H CB 0.542 29.747 29.762 -0.928 0.000 1.409 125 H HN 0.821 nan 8.280 nan 0.000 0.519 126 R N -1.026 119.624 120.500 0.249 0.000 3.606 126 R HA -0.178 4.184 4.340 0.036 0.000 0.439 126 R C -0.350 176.056 176.300 0.176 0.000 0.585 126 R CA 1.425 57.652 56.100 0.211 0.000 1.521 126 R CB -1.482 28.947 30.300 0.215 0.000 2.112 126 R HN 0.344 nan 8.270 nan 0.000 0.375 127 D N 0.443 121.040 120.400 0.329 0.000 2.992 127 D HA 0.279 4.941 4.640 0.036 0.000 0.372 127 D C -0.659 175.613 176.300 -0.046 0.000 1.374 127 D CA -0.220 53.875 54.000 0.159 0.000 0.769 127 D CB 0.375 41.258 40.800 0.138 0.000 1.215 127 D HN 0.108 nan 8.370 nan 0.000 0.473 128 L N 1.753 122.782 121.223 -0.322 0.000 2.453 128 L HA 0.262 4.624 4.340 0.036 0.000 0.272 128 L C 0.542 177.174 176.870 -0.396 0.000 1.182 128 L CA 0.531 55.030 54.840 -0.569 0.000 0.858 128 L CB 0.418 42.177 42.059 -0.501 0.000 1.120 128 L HN 0.176 nan 8.230 nan 0.000 0.474 129 K N 1.881 122.001 120.400 -0.466 0.000 2.597 129 K HA 0.383 4.725 4.320 0.036 0.000 0.282 129 K C -2.773 173.561 176.600 -0.443 0.000 0.975 129 K CA -1.609 54.296 56.287 -0.637 0.000 0.867 129 K CB 1.224 33.485 32.500 -0.398 0.000 1.465 129 K HN -0.065 nan 8.250 nan 0.000 0.417 130 P HA -0.221 nan 4.420 nan 0.000 0.217 130 P C 0.750 177.955 177.300 -0.159 0.000 1.151 130 P CA 1.511 64.487 63.100 -0.207 0.000 0.849 130 P CB 0.156 31.800 31.700 -0.094 0.000 0.787 131 Q N -0.577 119.131 119.800 -0.153 0.000 2.226 131 Q HA -0.137 4.225 4.340 0.036 0.000 0.204 131 Q C 1.017 176.934 176.000 -0.138 0.000 0.975 131 Q CA 1.487 57.216 55.803 -0.123 0.000 0.866 131 Q CB -1.120 27.553 28.738 -0.110 0.000 0.915 131 Q HN 0.505 nan 8.270 nan 0.000 0.440 132 N N -0.744 117.856 118.700 -0.166 0.000 2.273 132 N HA 0.139 4.901 4.740 0.036 0.000 0.231 132 N C -0.830 174.572 175.510 -0.180 0.000 1.134 132 N CA -0.005 52.950 53.050 -0.158 0.000 0.856 132 N CB 0.201 38.623 38.487 -0.108 0.000 1.068 132 N HN 0.057 nan 8.380 nan 0.000 0.510 133 L N 0.906 122.012 121.223 -0.195 0.000 2.298 133 L HA 0.464 4.826 4.340 0.036 0.000 0.284 133 L C -0.827 175.912 176.870 -0.218 0.000 1.013 133 L CA -0.868 53.846 54.840 -0.210 0.000 0.824 133 L CB 1.411 43.337 42.059 -0.221 0.000 1.221 133 L HN 0.027 nan 8.230 nan 0.000 0.418 134 L N 5.237 126.320 121.223 -0.234 0.000 2.325 134 L HA 0.623 4.985 4.340 0.036 0.000 0.278 134 L C 0.017 176.699 176.870 -0.312 0.000 1.023 134 L CA -0.441 54.243 54.840 -0.260 0.000 0.811 134 L CB 1.868 43.774 42.059 -0.255 0.000 1.249 134 L HN 0.553 nan 8.230 nan 0.000 0.431 135 I N 0.380 120.753 120.570 -0.329 0.000 2.892 135 I HA 0.704 4.896 4.170 0.036 0.000 0.306 135 I C -0.673 175.244 176.117 -0.333 0.000 1.078 135 I CA -0.766 60.324 61.300 -0.350 0.000 1.032 135 I CB 2.409 40.161 38.000 -0.413 0.000 1.229 135 I HN 0.635 nan 8.210 nan 0.000 0.435 136 N N 0.408 118.933 118.700 -0.291 0.000 2.577 136 N HA 0.356 5.118 4.740 0.036 0.000 0.285 136 N C 0.491 176.000 175.510 -0.001 0.000 1.309 136 N CA -0.185 52.681 53.050 -0.307 0.000 0.798 136 N CB 0.859 39.037 38.487 -0.514 0.000 1.463 136 N HN 0.735 nan 8.380 nan 0.000 0.518 137 T N -3.345 111.349 114.554 0.233 0.000 3.007 137 T HA -0.051 4.321 4.350 0.036 0.000 0.270 137 T C 0.594 175.337 174.700 0.070 0.000 1.107 137 T CA 0.890 63.070 62.100 0.134 0.000 1.118 137 T CB -0.304 68.644 68.868 0.133 0.000 0.889 137 T HN 0.514 nan 8.240 nan 0.000 0.506 138 E N 1.239 121.472 120.200 0.054 0.000 2.481 138 E HA 0.206 4.578 4.350 0.036 0.000 0.195 138 E C 1.754 178.372 176.600 0.030 0.000 1.047 138 E CA 0.651 57.071 56.400 0.035 0.000 0.867 138 E CB -0.308 29.406 29.700 0.023 0.000 0.858 138 E HN 0.751 nan 8.360 nan 0.000 0.513 139 G N 0.759 109.581 108.800 0.037 0.000 2.163 139 G HA2 -0.205 3.777 3.960 0.036 0.000 0.213 139 G HA3 -0.205 3.777 3.960 0.036 0.000 0.213 139 G C 0.419 175.403 174.900 0.140 0.000 0.991 139 G CA 0.071 45.220 45.100 0.082 0.000 0.653 139 G HN 0.542 nan 8.290 nan 0.000 0.518 140 A N -0.431 122.418 122.820 0.047 0.000 2.264 140 A HA 0.900 5.242 4.320 0.036 0.000 0.304 140 A C -0.066 177.462 177.584 -0.093 0.000 1.100 140 A CA -0.041 52.001 52.037 0.008 0.000 0.839 140 A CB 1.166 20.138 19.000 -0.047 0.000 1.121 140 A HN 1.418 nan 8.150 nan 0.000 0.496 141 I N -0.179 120.306 120.570 -0.142 0.000 2.686 141 I HA 0.528 4.720 4.170 0.036 0.000 0.295 141 I C -1.084 174.922 176.117 -0.185 0.000 1.114 141 I CA -0.555 60.563 61.300 -0.303 0.000 1.038 141 I CB 1.884 39.539 38.000 -0.574 0.000 1.238 141 I HN 0.729 nan 8.210 nan 0.000 0.420 142 K N 6.833 127.122 120.400 -0.186 0.000 2.477 142 K HA 0.567 4.909 4.320 0.036 0.000 0.255 142 K C -1.565 174.978 176.600 -0.094 0.000 0.952 142 K CA -0.848 55.374 56.287 -0.108 0.000 0.826 142 K CB 2.593 35.039 32.500 -0.091 0.000 1.331 142 K HN 0.448 nan 8.250 nan 0.000 0.437 143 L N 1.836 123.055 121.223 -0.008 0.000 2.349 143 L HA 0.512 4.874 4.340 0.036 0.000 0.275 143 L C -0.067 176.851 176.870 0.081 0.000 1.115 143 L CA -0.298 54.569 54.840 0.045 0.000 0.820 143 L CB 1.202 43.405 42.059 0.240 0.000 1.135 143 L HN 0.720 nan 8.230 nan 0.000 0.445 144 A N 1.507 124.338 122.820 0.018 0.000 2.413 144 A HA 0.604 4.946 4.320 0.036 0.000 0.307 144 A C -0.184 177.400 177.584 0.000 0.000 1.087 144 A CA -0.335 51.670 52.037 -0.053 0.000 0.750 144 A CB 1.279 20.160 19.000 -0.198 0.000 1.296 144 A HN 0.755 nan 8.150 nan 0.000 0.423 145 D N -0.940 119.386 120.400 -0.123 0.000 2.947 145 D HA -0.153 4.509 4.640 0.036 0.000 0.224 145 D C -0.603 175.530 176.300 -0.278 0.000 1.132 145 D CA 1.105 55.022 54.000 -0.138 0.000 0.801 145 D CB -1.456 39.279 40.800 -0.109 0.000 1.097 145 D HN 0.488 nan 8.370 nan 0.000 0.431 146 F N -0.185 119.636 119.950 -0.215 0.000 2.399 146 F HA 0.404 4.955 4.527 0.039 0.000 0.342 146 F C 2.006 177.722 175.800 -0.141 0.000 1.106 146 F CA 1.091 58.943 58.000 -0.247 0.000 1.196 146 F CB 1.079 40.079 39.000 0.001 0.000 1.163 146 F HN 0.132 nan 8.300 nan 0.000 0.547 147 G N 3.705 112.681 108.800 0.294 0.000 2.382 147 G HA2 -0.401 3.581 3.960 0.036 0.000 0.259 147 G HA3 -0.401 3.581 3.960 0.036 0.000 0.259 147 G C 0.954 175.892 174.900 0.064 0.000 1.009 147 G CA 0.871 46.077 45.100 0.176 0.000 0.625 147 G HN 0.594 nan 8.290 nan 0.000 0.541 148 L N 1.129 122.365 121.223 0.021 0.000 2.083 148 L HA 0.258 4.620 4.340 0.036 0.000 0.209 148 L C 3.104 179.967 176.870 -0.012 0.000 1.083 148 L CA 2.288 57.135 54.840 0.011 0.000 0.752 148 L CB -0.529 41.536 42.059 0.011 0.000 0.899 148 L HN 0.527 nan 8.230 nan 0.000 0.433 149 A N -1.077 121.713 122.820 -0.050 0.000 2.276 149 A HA -0.134 4.208 4.320 0.036 0.000 0.205 149 A C 2.323 179.923 177.584 0.027 0.000 1.234 149 A CA 0.956 52.982 52.037 -0.018 0.000 0.797 149 A CB -0.590 18.391 19.000 -0.032 0.000 0.769 149 A HN 0.353 nan 8.150 nan 0.000 0.491 150 R N -1.652 118.865 120.500 0.028 0.000 2.435 150 R HA 0.369 4.731 4.340 0.036 0.000 0.221 150 R C 0.622 176.934 176.300 0.020 0.000 0.885 150 R CA 0.935 57.055 56.100 0.034 0.000 1.018 150 R CB 0.258 30.586 30.300 0.047 0.000 1.259 150 R HN 0.414 nan 8.270 nan 0.000 0.597 164 V N 0.769 120.641 119.914 -0.070 0.000 2.614 164 V HA 0.703 4.845 4.120 0.036 0.000 0.291 164 V C 0.485 176.511 176.094 -0.112 0.000 1.049 164 V CA 0.218 62.471 62.300 -0.079 0.000 1.038 164 V CB 1.411 33.205 31.823 -0.048 0.000 0.980 164 V HN 1.051 nan 8.190 nan 0.000 0.481 165 T N 4.281 118.742 114.554 -0.155 0.000 2.856 165 T HA 0.513 4.885 4.350 0.036 0.000 0.292 165 T C 0.586 175.227 174.700 -0.099 0.000 0.980 165 T CA -0.331 61.611 62.100 -0.264 0.000 1.091 165 T CB 0.462 69.072 68.868 -0.430 0.000 0.936 165 T HN 0.709 nan 8.240 nan 0.000 0.503 166 L N 3.617 124.813 121.223 -0.044 0.000 2.693 166 L HA 0.224 4.586 4.340 0.036 0.000 0.235 166 L C 1.491 178.466 176.870 0.175 0.000 1.127 166 L CA -0.401 54.483 54.840 0.074 0.000 0.914 166 L CB -0.016 42.083 42.059 0.067 0.000 1.193 166 L HN 0.661 nan 8.230 nan 0.000 0.502 167 W N 0.183 121.369 121.300 -0.190 0.000 2.331 167 W HA -0.203 4.444 4.660 -0.022 0.000 0.291 167 W C 1.559 177.795 176.519 -0.472 0.000 1.214 167 W CA 0.770 57.859 57.345 -0.428 0.000 1.228 167 W CB -1.023 27.955 29.460 -0.804 0.000 1.135 167 W HN 0.240 nan 8.180 nan 0.000 0.537 168 Y N -1.027 119.485 120.300 0.352 0.000 2.555 168 Y HA 0.310 4.872 4.550 0.021 0.000 0.259 168 Y C 1.070 177.154 175.900 0.308 0.000 1.179 168 Y CA -0.904 57.388 58.100 0.320 0.000 1.230 168 Y CB -0.575 38.000 38.460 0.193 0.000 1.146 168 Y HN -0.372 nan 8.280 nan 0.000 0.526 169 R N 1.975 122.629 120.500 0.257 0.000 2.442 169 R HA 0.471 4.833 4.340 0.036 0.000 0.291 169 R C 0.264 176.479 176.300 -0.142 0.000 1.069 169 R CA 0.021 56.160 56.100 0.065 0.000 1.022 169 R CB 0.294 30.585 30.300 -0.015 0.000 0.976 169 R HN 0.281 nan 8.270 nan 0.000 0.443 170 A N 6.694 129.306 122.820 -0.348 0.000 2.445 170 A HA 0.203 4.545 4.320 0.036 0.000 0.242 170 A C -1.484 175.681 177.584 -0.698 0.000 1.075 170 A CA -1.108 50.380 52.037 -0.915 0.000 0.777 170 A CB 0.080 18.787 19.000 -0.488 0.000 1.013 170 A HN 0.775 nan 8.150 nan 0.000 0.493 171 P HA -0.210 nan 4.420 nan 0.000 0.218 171 P C 0.967 178.304 177.300 0.062 0.000 1.149 171 P CA 1.578 64.516 63.100 -0.271 0.000 0.817 171 P CB 0.066 31.722 31.700 -0.074 0.000 0.785 172 E N 0.538 120.801 120.200 0.105 0.000 2.204 172 E HA -0.124 4.248 4.350 0.036 0.000 0.194 172 E C 2.174 178.826 176.600 0.086 0.000 0.989 172 E CA 0.880 57.442 56.400 0.270 0.000 0.824 172 E CB -1.122 28.765 29.700 0.311 0.000 0.756 172 E HN 0.317 nan 8.360 nan 0.000 0.477 173 I N 1.050 121.570 120.570 -0.084 0.000 2.233 173 I HA -0.213 3.979 4.170 0.036 0.000 0.243 173 I C 2.624 178.704 176.117 -0.062 0.000 1.093 173 I CA 0.814 62.029 61.300 -0.142 0.000 1.380 173 I CB -0.248 37.561 38.000 -0.319 0.000 1.067 173 I HN 0.021 nan 8.210 nan 0.000 0.413 174 L N 0.274 121.452 121.223 -0.074 0.000 2.191 174 L HA -0.159 4.202 4.340 0.036 0.000 0.212 174 L C 2.051 178.929 176.870 0.013 0.000 1.103 174 L CA 1.029 55.836 54.840 -0.055 0.000 0.769 174 L CB -0.326 41.667 42.059 -0.109 0.000 0.908 174 L HN 0.292 nan 8.230 nan 0.000 0.438 175 L N -0.407 120.859 121.223 0.072 0.000 2.611 175 L HA 0.192 4.554 4.340 0.036 0.000 0.229 175 L C 1.309 178.234 176.870 0.091 0.000 1.137 175 L CA 0.412 55.328 54.840 0.127 0.000 0.901 175 L CB -0.167 41.990 42.059 0.162 0.000 1.098 175 L HN 0.451 nan 8.230 nan 0.000 0.456 176 G N -0.508 108.330 108.800 0.064 0.000 2.141 176 G HA2 -0.304 3.678 3.960 0.036 0.000 0.242 176 G HA3 -0.304 3.678 3.960 0.036 0.000 0.242 176 G C 0.354 175.292 174.900 0.063 0.000 0.982 176 G CA 0.006 45.137 45.100 0.052 0.000 0.662 176 G HN 0.351 nan 8.290 nan 0.000 0.527 177 C N 1.031 120.392 119.300 0.103 0.000 2.633 177 C HA 0.568 5.049 4.460 0.036 0.000 0.415 177 C C 2.121 177.182 174.990 0.117 0.000 1.393 177 C CA 1.453 60.554 59.018 0.139 0.000 1.700 177 C CB -0.128 27.745 27.740 0.221 0.000 2.541 177 C HN 0.995 nan 8.230 nan 0.000 0.603 178 K N 3.898 124.286 120.400 -0.021 0.000 2.076 178 K HA 0.044 4.386 4.320 0.036 0.000 0.204 178 K C 0.498 176.762 176.600 -0.560 0.000 1.051 178 K CA 1.222 57.314 56.287 -0.326 0.000 0.949 178 K CB -0.343 31.813 32.500 -0.574 0.000 0.726 178 K HN 0.884 nan 8.250 nan 0.000 0.443 179 Y N 1.341 121.643 120.300 0.003 0.000 2.836 179 Y HA 0.342 4.914 4.550 0.037 0.000 0.359 179 Y C -0.030 175.828 175.900 -0.070 0.000 1.060 179 Y CA -2.268 55.764 58.100 -0.112 0.000 1.161 179 Y CB -0.737 37.686 38.460 -0.062 0.000 1.225 179 Y HN 0.360 nan 8.280 nan 0.000 0.621 180 Y N -0.752 119.615 120.300 0.111 0.000 2.258 180 Y HA 0.578 5.151 4.550 0.039 0.000 0.345 180 Y C 0.735 176.690 175.900 0.091 0.000 1.303 180 Y CA -1.028 57.133 58.100 0.102 0.000 1.537 180 Y CB 0.273 38.775 38.460 0.070 0.000 1.383 180 Y HN 0.282 nan 8.280 nan 0.000 0.606 181 S N -1.398 114.472 115.700 0.283 0.000 2.801 181 S HA 0.278 4.769 4.470 0.036 0.000 0.312 181 S C 0.968 175.645 174.600 0.128 0.000 1.112 181 S CA -0.230 58.056 58.200 0.143 0.000 0.943 181 S CB 0.720 63.974 63.200 0.092 0.000 1.269 181 S HN 0.926 nan 8.310 nan 0.000 0.558 182 T N -1.790 112.738 114.554 -0.044 0.000 2.946 182 T HA -0.027 4.345 4.350 0.036 0.000 0.271 182 T C 1.876 176.528 174.700 -0.080 0.000 1.104 182 T CA 1.110 63.037 62.100 -0.288 0.000 1.114 182 T CB -1.045 67.344 68.868 -0.799 0.000 0.867 182 T HN 0.933 nan 8.240 nan 0.000 0.513 183 A N 1.859 124.705 122.820 0.043 0.000 2.076 183 A HA 0.055 4.397 4.320 0.036 0.000 0.220 183 A C 2.671 180.359 177.584 0.174 0.000 1.160 183 A CA 1.590 53.699 52.037 0.120 0.000 0.653 183 A CB -1.083 17.984 19.000 0.111 0.000 0.801 183 A HN 0.824 nan 8.150 nan 0.000 0.455 184 V N -2.093 117.916 119.914 0.157 0.000 2.490 184 V HA -0.201 3.941 4.120 0.036 0.000 0.250 184 V C 1.617 177.834 176.094 0.205 0.000 1.061 184 V CA 2.347 64.728 62.300 0.134 0.000 1.064 184 V CB -0.769 31.056 31.823 0.003 0.000 0.670 184 V HN 0.402 nan 8.190 nan 0.000 0.461 185 D N 0.593 121.129 120.400 0.226 0.000 2.183 185 D HA -0.020 4.642 4.640 0.036 0.000 0.203 185 D C 2.201 178.631 176.300 0.216 0.000 0.969 185 D CA 1.244 55.379 54.000 0.224 0.000 0.842 185 D CB -0.047 40.956 40.800 0.338 0.000 0.957 185 D HN 0.423 nan 8.370 nan 0.000 0.484 186 I N 0.420 121.142 120.570 0.253 0.000 2.315 186 I HA -0.199 3.993 4.170 0.036 0.000 0.248 186 I C 2.348 178.587 176.117 0.203 0.000 1.117 186 I CA 0.673 62.097 61.300 0.206 0.000 1.404 186 I CB -0.955 37.167 38.000 0.203 0.000 1.071 186 I HN 0.260 nan 8.210 nan 0.000 0.419 187 W N 2.204 123.555 121.300 0.085 0.000 2.355 187 W HA -0.204 4.477 4.660 0.036 0.000 0.309 187 W C 2.539 179.130 176.519 0.120 0.000 1.206 187 W CA 1.776 59.172 57.345 0.086 0.000 1.284 187 W CB -0.421 29.077 29.460 0.063 0.000 1.145 187 W HN 0.081 nan 8.180 nan 0.000 0.502 188 S N 1.368 117.304 115.700 0.395 0.000 2.370 188 S HA -0.243 4.249 4.470 0.036 0.000 0.226 188 S C 1.732 176.414 174.600 0.136 0.000 1.033 188 S CA 1.635 60.019 58.200 0.306 0.000 1.011 188 S CB -0.916 62.402 63.200 0.197 0.000 0.852 188 S HN 0.248 nan 8.310 nan 0.000 0.457 189 L N 2.054 123.322 121.223 0.075 0.000 2.131 189 L HA 0.057 4.419 4.340 0.036 0.000 0.210 189 L C 2.217 179.131 176.870 0.073 0.000 1.092 189 L CA 1.779 56.642 54.840 0.038 0.000 0.759 189 L CB -1.279 40.795 42.059 0.025 0.000 0.903 189 L HN 0.306 nan 8.230 nan 0.000 0.435 190 G N -1.447 107.372 108.800 0.031 0.000 2.418 190 G HA2 -0.256 3.725 3.960 0.036 0.000 0.217 190 G HA3 -0.256 3.725 3.960 0.036 0.000 0.217 190 G C 1.590 176.462 174.900 -0.047 0.000 1.158 190 G CA 0.949 46.054 45.100 0.008 0.000 0.771 190 G HN 0.518 nan 8.290 nan 0.000 0.545 191 C N 0.336 119.586 119.300 -0.082 0.000 2.425 191 C HA 0.072 4.554 4.460 0.036 0.000 0.277 191 C C 2.828 177.881 174.990 0.105 0.000 1.280 191 C CA 0.382 59.379 59.018 -0.034 0.000 1.744 191 C CB -0.915 26.926 27.740 0.168 0.000 1.989 191 C HN 0.472 nan 8.230 nan 0.000 0.491 192 I N -0.055 120.617 120.570 0.170 0.000 2.315 192 I HA -0.197 3.995 4.170 0.036 0.000 0.248 192 I C 2.380 178.600 176.117 0.171 0.000 1.117 192 I CA 1.552 62.938 61.300 0.142 0.000 1.404 192 I CB -0.561 37.444 38.000 0.008 0.000 1.071 192 I HN 0.366 nan 8.210 nan 0.000 0.419 193 F N 1.917 121.858 119.950 -0.015 0.000 2.065 193 F HA -0.352 4.196 4.527 0.035 0.000 0.298 193 F C 2.632 178.395 175.800 -0.062 0.000 1.112 193 F CA 1.459 59.449 58.000 -0.017 0.000 1.212 193 F CB -0.025 38.947 39.000 -0.046 0.000 0.975 193 F HN 0.054 nan 8.300 nan 0.000 0.476 194 A N -0.034 122.626 122.820 -0.268 0.000 1.908 194 A HA -0.307 4.035 4.320 0.036 0.000 0.218 194 A C 2.069 179.496 177.584 -0.262 0.000 1.181 194 A CA 2.022 53.794 52.037 -0.440 0.000 0.627 194 A CB -1.071 17.648 19.000 -0.469 0.000 0.818 194 A HN 0.652 nan 8.150 nan 0.000 0.445 195 E N -0.767 119.360 120.200 -0.122 0.000 2.106 195 E HA -0.164 4.208 4.350 0.036 0.000 0.192 195 E C 2.046 178.639 176.600 -0.012 0.000 0.984 195 E CA 1.220 57.588 56.400 -0.053 0.000 0.806 195 E CB -0.188 29.550 29.700 0.063 0.000 0.750 195 E HN 0.667 nan 8.360 nan 0.000 0.458 196 M N -0.078 119.552 119.600 0.050 0.000 2.175 196 M HA -0.143 4.359 4.480 0.036 0.000 0.264 196 M C 2.239 178.558 176.300 0.032 0.000 1.063 196 M CA 0.914 56.267 55.300 0.089 0.000 1.119 196 M CB 0.094 32.817 32.600 0.204 0.000 1.377 196 M HN 0.094 nan 8.290 nan 0.000 0.415 197 V N 0.021 119.916 119.914 -0.031 0.000 2.379 197 V HA -0.195 3.946 4.120 0.036 0.000 0.245 197 V C 2.494 178.525 176.094 -0.105 0.000 1.044 197 V CA 2.276 64.527 62.300 -0.082 0.000 1.036 197 V CB -0.919 30.772 31.823 -0.220 0.000 0.664 197 V HN 0.622 nan 8.190 nan 0.000 0.453 198 T N -3.544 110.926 114.554 -0.141 0.000 3.037 198 T HA 0.090 4.462 4.350 0.036 0.000 0.251 198 T C 1.086 175.722 174.700 -0.106 0.000 1.079 198 T CA 0.118 62.135 62.100 -0.139 0.000 1.067 198 T CB -0.059 68.695 68.868 -0.191 0.000 0.948 198 T HN 0.409 nan 8.240 nan 0.000 0.496 199 R N 0.412 120.862 120.500 -0.083 0.000 3.776 199 R HA -0.093 4.269 4.340 0.036 0.000 0.312 199 R C -0.793 175.464 176.300 -0.072 0.000 1.181 199 R CA 0.401 56.464 56.100 -0.061 0.000 0.836 199 R CB -1.099 29.166 30.300 -0.057 0.000 1.324 199 R HN 0.369 nan 8.270 nan 0.000 0.501 200 R N -0.449 119.989 120.500 -0.105 0.000 2.584 200 R HA 0.469 4.830 4.340 0.036 0.000 0.276 200 R C -0.609 175.578 176.300 -0.187 0.000 1.046 200 R CA -0.203 55.812 56.100 -0.142 0.000 0.906 200 R CB 1.808 32.004 30.300 -0.173 0.000 1.215 200 R HN 0.177 nan 8.270 nan 0.000 0.449 201 A N 2.803 125.486 122.820 -0.229 0.000 2.511 201 A HA 0.059 4.401 4.320 0.036 0.000 0.242 201 A C 1.257 178.571 177.584 -0.450 0.000 1.069 201 A CA -0.221 51.625 52.037 -0.317 0.000 0.763 201 A CB 0.256 18.891 19.000 -0.609 0.000 1.001 201 A HN 0.689 nan 8.150 nan 0.000 0.498 202 L N 2.450 123.375 121.223 -0.497 0.000 2.005 202 L HA 0.101 4.463 4.340 0.036 0.000 0.207 202 L C 0.457 176.797 176.870 -0.884 0.000 1.072 202 L CA 1.882 56.252 54.840 -0.784 0.000 0.744 202 L CB -0.439 41.012 42.059 -1.013 0.000 0.895 202 L HN 0.635 nan 8.230 nan 0.000 0.433 203 F N 1.159 120.893 119.950 -0.361 0.000 2.564 203 F HA 0.364 4.916 4.527 0.042 0.000 0.361 203 F C -2.035 173.404 175.800 -0.601 0.000 1.161 203 F CA -1.693 56.095 58.000 -0.353 0.000 1.198 203 F CB 0.715 39.614 39.000 -0.169 0.000 1.424 203 F HN 0.031 nan 8.300 nan 0.000 0.517 204 P HA 0.142 nan 4.420 nan 0.000 0.231 204 P C 0.369 177.357 177.300 -0.519 0.000 1.811 204 P CA 0.228 62.525 63.100 -1.339 0.000 1.051 204 P CB 0.506 31.407 31.700 -1.331 0.000 1.951 205 G N 2.128 110.815 108.800 -0.187 0.000 2.476 205 G HA2 0.246 4.228 3.960 0.036 0.000 0.269 205 G HA3 0.246 4.228 3.960 0.036 0.000 0.269 205 G C 0.457 175.475 174.900 0.198 0.000 1.195 205 G CA -0.463 44.650 45.100 0.021 0.000 0.843 205 G HN 0.312 nan 8.290 nan 0.000 0.545 206 D N -1.657 118.805 120.400 0.103 0.000 2.431 206 D HA 0.126 4.788 4.640 0.036 0.000 0.213 206 D C 0.695 177.018 176.300 0.038 0.000 1.130 206 D CA 0.217 54.281 54.000 0.107 0.000 0.834 206 D CB 0.259 41.109 40.800 0.084 0.000 0.985 206 D HN 0.459 nan 8.370 nan 0.000 0.504 207 S N -1.588 114.114 115.700 0.004 0.000 2.588 207 S HA 0.281 4.773 4.470 0.036 0.000 0.269 207 S C 0.505 175.059 174.600 -0.077 0.000 1.157 207 S CA -0.793 57.385 58.200 -0.037 0.000 0.824 207 S CB 1.830 64.999 63.200 -0.051 0.000 1.126 207 S HN -0.139 nan 8.310 nan 0.000 0.464 208 E N 0.022 120.167 120.200 -0.092 0.000 2.058 208 E HA -0.152 4.220 4.350 0.036 0.000 0.194 208 E C 1.564 178.024 176.600 -0.233 0.000 0.997 208 E CA 1.554 57.876 56.400 -0.130 0.000 0.801 208 E CB -0.247 29.391 29.700 -0.104 0.000 0.746 208 E HN 0.591 nan 8.360 nan 0.000 0.450 209 I N 1.548 121.950 120.570 -0.280 0.000 2.315 209 I HA -0.210 3.982 4.170 0.036 0.000 0.248 209 I C 1.868 177.633 176.117 -0.587 0.000 1.117 209 I CA 1.460 62.446 61.300 -0.523 0.000 1.404 209 I CB -0.123 37.584 38.000 -0.487 0.000 1.071 209 I HN -0.020 nan 8.210 nan 0.000 0.419 210 D N -0.692 119.522 120.400 -0.309 0.000 2.144 210 D HA -0.258 4.404 4.640 0.036 0.000 0.200 210 D C 2.139 178.322 176.300 -0.195 0.000 0.978 210 D CA 1.109 54.994 54.000 -0.192 0.000 0.833 210 D CB -0.029 40.717 40.800 -0.090 0.000 0.961 210 D HN 0.328 nan 8.370 nan 0.000 0.470 211 Q N -0.227 119.457 119.800 -0.194 0.000 2.050 211 Q HA -0.087 4.275 4.340 0.036 0.000 0.202 211 Q C 2.034 177.851 176.000 -0.305 0.000 0.980 211 Q CA 1.162 56.860 55.803 -0.175 0.000 0.840 211 Q CB -0.664 28.008 28.738 -0.111 0.000 0.898 211 Q HN 0.382 nan 8.270 nan 0.000 0.424 212 L N -0.399 120.571 121.223 -0.423 0.000 2.012 212 L HA -0.079 4.283 4.340 0.036 0.000 0.210 212 L C 2.078 178.464 176.870 -0.806 0.000 1.073 212 L CA 1.797 56.239 54.840 -0.664 0.000 0.748 212 L CB -0.628 40.988 42.059 -0.737 0.000 0.891 212 L HN 0.403 nan 8.230 nan 0.000 0.431 213 F N -0.999 118.539 119.950 -0.686 0.000 2.293 213 F HA -0.171 4.377 4.527 0.035 0.000 0.300 213 F C 2.526 177.988 175.800 -0.563 0.000 1.086 213 F CA 0.226 57.876 58.000 -0.582 0.000 1.375 213 F CB -0.139 38.699 39.000 -0.272 0.000 1.045 213 F HN 0.080 nan 8.300 nan 0.000 0.516 214 R N 0.540 120.901 120.500 -0.233 0.000 2.092 214 R HA -0.113 4.249 4.340 0.036 0.000 0.231 214 R C 2.106 178.288 176.300 -0.197 0.000 1.119 214 R CA 1.169 57.155 56.100 -0.190 0.000 0.970 214 R CB -0.275 29.970 30.300 -0.091 0.000 0.864 214 R HN 0.315 nan 8.270 nan 0.000 0.440 215 I N -0.113 120.212 120.570 -0.408 0.000 2.252 215 I HA -0.270 3.922 4.170 0.036 0.000 0.245 215 I C 1.954 178.129 176.117 0.097 0.000 1.102 215 I CA 1.462 62.439 61.300 -0.538 0.000 1.385 215 I CB -0.311 37.396 38.000 -0.488 0.000 1.064 215 I HN 0.148 nan 8.210 nan 0.000 0.414 216 F N 0.865 120.796 119.950 -0.031 0.000 2.134 216 F HA -0.208 4.342 4.527 0.038 0.000 0.299 216 F C 2.796 178.565 175.800 -0.052 0.000 1.097 216 F CA 0.683 58.742 58.000 0.098 0.000 1.264 216 F CB -0.353 38.758 39.000 0.185 0.000 1.001 216 F HN -0.021 nan 8.300 nan 0.000 0.479 217 R N -0.308 120.037 120.500 -0.259 0.000 2.152 217 R HA -0.103 4.259 4.340 0.036 0.000 0.232 217 R C 1.940 178.196 176.300 -0.074 0.000 1.117 217 R CA 1.656 57.480 56.100 -0.460 0.000 0.981 217 R CB -0.509 29.361 30.300 -0.716 0.000 0.870 217 R HN 0.230 nan 8.270 nan 0.000 0.451 218 T N 0.568 115.160 114.554 0.064 0.000 2.953 218 T HA 0.119 4.491 4.350 0.036 0.000 0.247 218 T C 1.622 176.451 174.700 0.214 0.000 1.029 218 T CA 0.571 62.759 62.100 0.146 0.000 1.144 218 T CB 0.202 69.235 68.868 0.275 0.000 0.870 218 T HN 0.092 nan 8.240 nan 0.000 0.446 219 L N 0.595 121.991 121.223 0.288 0.000 2.607 219 L HA 0.384 4.746 4.340 0.036 0.000 0.228 219 L C 1.088 178.205 176.870 0.410 0.000 1.123 219 L CA -0.256 54.784 54.840 0.334 0.000 0.890 219 L CB -0.388 41.819 42.059 0.248 0.000 1.103 219 L HN 0.419 nan 8.230 nan 0.000 0.468 220 G N 0.307 109.327 108.800 0.367 0.000 2.719 220 G HA2 -0.190 3.791 3.960 0.036 0.000 0.686 220 G HA3 -0.190 3.791 3.960 0.036 0.000 0.686 220 G C -0.264 174.773 174.900 0.229 0.000 1.201 220 G CA -0.875 44.411 45.100 0.309 0.000 0.768 220 G HN -0.061 nan 8.290 nan 0.000 0.629 221 T N 5.038 119.637 114.554 0.076 0.000 2.817 221 T HA 0.458 4.830 4.350 0.036 0.000 0.295 221 T C -1.124 173.353 174.700 -0.373 0.000 0.958 221 T CA 0.295 62.184 62.100 -0.352 0.000 1.157 221 T CB 1.032 69.777 68.868 -0.204 0.000 0.898 221 T HN 0.660 nan 8.240 nan 0.000 0.536 222 P HA 0.277 nan 4.420 nan 0.000 0.271 222 P C -0.946 176.205 177.300 -0.249 0.000 1.218 222 P CA -0.339 62.452 63.100 -0.514 0.000 0.780 222 P CB 0.835 32.064 31.700 -0.785 0.000 0.901 223 D N -0.077 120.242 120.400 -0.136 0.000 2.744 223 D HA 0.149 4.811 4.640 0.036 0.000 0.304 223 D C 0.739 176.987 176.300 -0.086 0.000 1.179 223 D CA -0.581 53.349 54.000 -0.117 0.000 1.024 223 D CB 0.153 40.917 40.800 -0.061 0.000 1.453 223 D HN 0.109 nan 8.370 nan 0.000 0.529 224 E N -0.433 119.708 120.200 -0.098 0.000 2.265 224 E HA -0.041 4.331 4.350 0.036 0.000 0.196 224 E C 1.941 178.542 176.600 0.001 0.000 0.996 224 E CA 0.521 56.881 56.400 -0.066 0.000 0.832 224 E CB -0.089 29.564 29.700 -0.078 0.000 0.756 224 E HN 0.349 nan 8.360 nan 0.000 0.491 225 V N 1.034 120.953 119.914 0.009 0.000 2.270 225 V HA -0.199 3.943 4.120 0.036 0.000 0.245 225 V C 2.552 178.680 176.094 0.057 0.000 1.043 225 V CA 1.855 64.172 62.300 0.028 0.000 1.014 225 V CB -0.574 31.263 31.823 0.023 0.000 0.645 225 V HN 0.238 nan 8.190 nan 0.000 0.447 226 V N -4.935 115.030 119.914 0.086 0.000 3.235 226 V HA 0.098 4.240 4.120 0.036 0.000 0.259 226 V C 0.732 176.948 176.094 0.205 0.000 1.133 226 V CA 0.307 62.681 62.300 0.124 0.000 1.128 226 V CB 0.031 31.952 31.823 0.164 0.000 0.757 226 V HN 0.585 nan 8.190 nan 0.000 0.469 227 W N 2.430 123.713 121.300 -0.028 0.000 2.330 227 W HA 0.608 5.290 4.660 0.036 0.000 0.286 227 W C -3.377 173.110 176.519 -0.054 0.000 1.019 227 W CA -3.369 53.963 57.345 -0.023 0.000 1.485 227 W CB 0.922 30.357 29.460 -0.042 0.000 1.457 227 W HN 0.096 nan 8.180 nan 0.000 0.359 228 P HA 0.222 nan 4.420 nan 0.000 0.263 228 P C 0.863 178.177 177.300 0.023 0.000 1.195 228 P CA 2.366 65.523 63.100 0.096 0.000 0.762 228 P CB 0.765 32.524 31.700 0.098 0.000 0.799 229 G N 2.006 110.731 108.800 -0.125 0.000 2.195 229 G HA2 -0.308 3.674 3.960 0.036 0.000 0.246 229 G HA3 -0.308 3.674 3.960 0.036 0.000 0.246 229 G C 1.014 175.657 174.900 -0.427 0.000 0.984 229 G CA 0.149 45.132 45.100 -0.197 0.000 0.633 229 G HN 0.507 nan 8.290 nan 0.000 0.525 230 V N 1.915 121.406 119.914 -0.704 0.000 2.407 230 V HA -0.103 4.039 4.120 0.036 0.000 0.248 230 V C 2.986 178.535 176.094 -0.908 0.000 1.055 230 V CA 3.846 65.515 62.300 -1.051 0.000 1.049 230 V CB -0.536 30.572 31.823 -1.192 0.000 0.662 230 V HN 1.125 nan 8.190 nan 0.000 0.455 231 T N -1.924 112.117 114.554 -0.855 0.000 3.113 231 T HA -0.053 4.318 4.350 0.036 0.000 0.263 231 T C 1.393 175.861 174.700 -0.387 0.000 1.143 231 T CA 1.150 62.643 62.100 -1.010 0.000 1.090 231 T CB -0.409 68.111 68.868 -0.579 0.000 0.922 231 T HN 0.721 nan 8.240 nan 0.000 0.521 232 S N 0.071 115.597 115.700 -0.289 0.000 2.554 232 S HA 0.418 4.910 4.470 0.036 0.000 0.226 232 S C 0.632 175.180 174.600 -0.088 0.000 0.980 232 S CA -0.834 57.290 58.200 -0.127 0.000 0.939 232 S CB -0.335 62.802 63.200 -0.105 0.000 0.832 232 S HN 0.277 nan 8.310 nan 0.000 0.486 233 M N 2.178 121.706 119.600 -0.120 0.000 2.238 233 M HA 0.254 4.756 4.480 0.036 0.000 0.347 233 M C -1.574 174.741 176.300 0.026 0.000 1.173 233 M CA -1.784 53.483 55.300 -0.055 0.000 1.147 233 M CB -0.208 32.328 32.600 -0.105 0.000 1.547 233 M HN -0.067 nan 8.290 nan 0.000 0.455 234 P HA -0.210 nan 4.420 nan 0.000 0.219 234 P C 0.197 177.520 177.300 0.039 0.000 1.161 234 P CA 1.655 64.773 63.100 0.031 0.000 0.909 234 P CB 0.172 31.890 31.700 0.030 0.000 0.793 235 D N -3.564 116.878 120.400 0.070 0.000 2.388 235 D HA 0.053 4.715 4.640 0.036 0.000 0.221 235 D C 0.130 176.505 176.300 0.125 0.000 1.133 235 D CA -0.171 53.879 54.000 0.083 0.000 0.831 235 D CB -0.657 40.202 40.800 0.098 0.000 0.962 235 D HN 0.239 nan 8.370 nan 0.000 0.502 236 Y N 1.715 122.002 120.300 -0.023 0.000 2.304 236 Y HA 0.305 4.876 4.550 0.036 0.000 0.327 236 Y C -0.171 175.472 175.900 -0.429 0.000 1.209 236 Y CA -0.217 57.812 58.100 -0.119 0.000 1.299 236 Y CB 0.658 39.068 38.460 -0.084 0.000 1.249 236 Y HN -0.357 nan 8.280 nan 0.000 0.519 237 K N 6.901 126.116 120.400 -1.976 0.000 2.482 237 K HA 0.266 4.607 4.320 0.036 0.000 0.251 237 K C -2.421 173.317 176.600 -1.437 0.000 0.936 237 K CA -1.837 53.626 56.287 -1.373 0.000 0.791 237 K CB 2.193 34.097 32.500 -0.993 0.000 1.213 237 K HN 0.341 nan 8.250 nan 0.000 0.428 238 P HA -0.194 nan 4.420 nan 0.000 0.221 238 P C 0.716 177.858 177.300 -0.263 0.000 1.145 238 P CA 1.165 64.078 63.100 -0.311 0.000 0.795 238 P CB 0.225 31.853 31.700 -0.120 0.000 0.775 239 S N -2.715 112.800 115.700 -0.308 0.000 2.603 239 S HA 0.027 4.519 4.470 0.036 0.000 0.220 239 S C 0.570 175.152 174.600 -0.029 0.000 0.967 239 S CA -0.229 57.882 58.200 -0.149 0.000 0.920 239 S CB -1.029 62.105 63.200 -0.110 0.000 0.773 239 S HN -0.135 nan 8.310 nan 0.000 0.529 240 F N 3.546 123.407 119.950 -0.147 0.000 2.602 240 F HA 0.363 4.914 4.527 0.039 0.000 0.367 240 F C -1.886 173.758 175.800 -0.260 0.000 1.126 240 F CA -2.586 55.365 58.000 -0.082 0.000 1.321 240 F CB -0.668 38.344 39.000 0.019 0.000 1.094 240 F HN 0.053 nan 8.300 nan 0.000 0.594 241 P HA 0.138 nan 4.420 nan 0.000 0.272 241 P C -1.062 175.819 177.300 -0.698 0.000 1.230 241 P CA -0.327 62.321 63.100 -0.754 0.000 0.788 241 P CB 0.525 31.298 31.700 -1.546 0.000 0.949 242 K N 1.747 121.794 120.400 -0.589 0.000 2.414 242 K HA 0.239 4.581 4.320 0.036 0.000 0.251 242 K C -0.695 175.733 176.600 -0.286 0.000 1.037 242 K CA -0.335 55.760 56.287 -0.320 0.000 0.980 242 K CB 0.573 32.970 32.500 -0.172 0.000 1.280 242 K HN 0.469 nan 8.250 nan 0.000 0.451 243 W N 1.279 122.557 121.300 -0.037 0.000 2.375 243 W HA 0.447 5.133 4.660 0.043 0.000 0.336 243 W C 0.426 176.958 176.519 0.022 0.000 1.160 243 W CA -0.991 56.355 57.345 0.001 0.000 1.266 243 W CB 1.230 30.709 29.460 0.032 0.000 1.195 243 W HN 0.438 nan 8.180 nan 0.000 0.599 244 A N 2.687 125.674 122.820 0.278 0.000 2.279 244 A HA 0.538 4.879 4.320 0.036 0.000 0.303 244 A C 0.056 177.757 177.584 0.195 0.000 1.108 244 A CA -0.679 51.468 52.037 0.183 0.000 0.830 244 A CB 0.663 19.742 19.000 0.131 0.000 1.106 244 A HN 0.680 nan 8.150 nan 0.000 0.493 245 R N 0.610 121.212 120.500 0.170 0.000 2.539 245 R HA 0.292 4.653 4.340 0.036 0.000 0.275 245 R C -0.382 176.007 176.300 0.148 0.000 1.077 245 R CA -0.057 56.151 56.100 0.181 0.000 1.097 245 R CB 0.419 30.829 30.300 0.184 0.000 1.018 245 R HN 0.860 nan 8.270 nan 0.000 0.483 246 Q N 1.336 121.230 119.800 0.156 0.000 2.204 246 Q HA 0.212 4.574 4.340 0.036 0.000 0.254 246 Q C -0.974 175.126 176.000 0.166 0.000 0.981 246 Q CA -0.913 54.965 55.803 0.125 0.000 0.897 246 Q CB 1.554 30.341 28.738 0.082 0.000 1.273 246 Q HN 0.566 nan 8.270 nan 0.000 0.464 247 D N 0.828 121.305 120.400 0.128 0.000 2.304 247 D HA 0.055 4.717 4.640 0.036 0.000 0.250 247 D C 0.269 176.702 176.300 0.221 0.000 1.107 247 D CA 0.148 54.242 54.000 0.155 0.000 0.885 247 D CB 0.728 41.578 40.800 0.084 0.000 1.192 247 D HN 0.515 nan 8.370 nan 0.000 0.436 248 F N 0.758 120.676 119.950 -0.053 0.000 2.451 248 F HA -0.200 4.353 4.527 0.043 0.000 0.299 248 F C 2.638 178.381 175.800 -0.095 0.000 1.101 248 F CA 0.325 58.270 58.000 -0.091 0.000 1.436 248 F CB 0.220 39.154 39.000 -0.109 0.000 1.074 248 F HN 0.312 nan 8.300 nan 0.000 0.553 249 S N -0.122 115.638 115.700 0.099 0.000 2.423 249 S HA -0.222 4.270 4.470 0.036 0.000 0.231 249 S C 1.829 176.412 174.600 -0.027 0.000 1.014 249 S CA 1.000 59.213 58.200 0.021 0.000 0.965 249 S CB -0.309 62.903 63.200 0.021 0.000 0.785 249 S HN 0.462 nan 8.310 nan 0.000 0.495 250 K N 0.788 121.170 120.400 -0.030 0.000 2.211 250 K HA 0.139 4.481 4.320 0.036 0.000 0.201 250 K C 1.783 178.303 176.600 -0.134 0.000 1.052 250 K CA 0.740 56.989 56.287 -0.064 0.000 0.973 250 K CB -0.017 32.461 32.500 -0.037 0.000 0.766 250 K HN 0.303 nan 8.250 nan 0.000 0.466 251 V N 1.180 120.975 119.914 -0.199 0.000 2.283 251 V HA -0.114 4.028 4.120 0.036 0.000 0.243 251 V C 1.233 177.107 176.094 -0.366 0.000 1.039 251 V CA 1.396 63.483 62.300 -0.354 0.000 1.016 251 V CB 0.361 31.800 31.823 -0.640 0.000 0.650 251 V HN 0.316 nan 8.190 nan 0.000 0.449 252 V N -3.389 116.323 119.914 -0.336 0.000 2.384 252 V HA 0.438 4.580 4.120 0.036 0.000 0.257 252 V C -1.960 174.022 176.094 -0.187 0.000 0.969 252 V CA -1.521 60.599 62.300 -0.300 0.000 0.910 252 V CB 0.487 32.072 31.823 -0.397 0.000 1.150 252 V HN 0.195 nan 8.190 nan 0.000 0.481 253 P HA -0.083 nan 4.420 nan 0.000 0.215 253 P C -0.905 176.350 177.300 -0.075 0.000 1.163 253 P CA 2.209 65.254 63.100 -0.091 0.000 0.894 253 P CB -0.818 30.832 31.700 -0.083 0.000 0.791 254 P HA -0.014 nan 4.420 nan 0.000 0.237 254 P C 0.256 177.530 177.300 -0.044 0.000 1.178 254 P CA 0.553 63.619 63.100 -0.057 0.000 0.766 254 P CB -0.035 31.630 31.700 -0.058 0.000 0.876 255 L N 2.280 123.456 121.223 -0.079 0.000 2.331 255 L HA 0.188 4.550 4.340 0.036 0.000 0.278 255 L C 0.274 177.135 176.870 -0.016 0.000 1.106 255 L CA -0.627 54.175 54.840 -0.064 0.000 0.824 255 L CB 0.266 42.210 42.059 -0.192 0.000 1.142 255 L HN -0.117 nan 8.230 nan 0.000 0.443 256 D N 1.810 122.241 120.400 0.051 0.000 2.369 256 D HA -0.008 4.654 4.640 0.036 0.000 0.241 256 D C 0.758 177.084 176.300 0.044 0.000 1.271 256 D CA -0.175 53.863 54.000 0.063 0.000 0.942 256 D CB 0.495 41.363 40.800 0.113 0.000 1.129 256 D HN 0.575 nan 8.370 nan 0.000 0.476 257 E N -0.692 119.537 120.200 0.048 0.000 2.153 257 E HA -0.174 4.198 4.350 0.036 0.000 0.194 257 E C 1.060 177.693 176.600 0.055 0.000 0.988 257 E CA 1.234 57.657 56.400 0.037 0.000 0.811 257 E CB -0.210 29.510 29.700 0.033 0.000 0.746 257 E HN 0.447 nan 8.360 nan 0.000 0.466 258 D N -1.008 119.462 120.400 0.117 0.000 2.117 258 D HA -0.068 4.594 4.640 0.036 0.000 0.198 258 D C 1.802 178.099 176.300 -0.004 0.000 0.982 258 D CA 1.357 55.481 54.000 0.207 0.000 0.828 258 D CB -0.519 40.488 40.800 0.344 0.000 0.967 258 D HN 0.361 nan 8.370 nan 0.000 0.464 259 G N 0.749 109.427 108.800 -0.203 0.000 2.408 259 G HA2 -0.253 3.728 3.960 0.036 0.000 0.217 259 G HA3 -0.253 3.728 3.960 0.036 0.000 0.217 259 G C 1.743 176.440 174.900 -0.338 0.000 1.150 259 G CA 0.271 44.935 45.100 -0.727 0.000 0.776 259 G HN 0.226 nan 8.290 nan 0.000 0.542 260 R N 0.757 121.169 120.500 -0.147 0.000 2.092 260 R HA -0.049 4.313 4.340 0.036 0.000 0.231 260 R C 3.091 179.357 176.300 -0.057 0.000 1.119 260 R CA 1.548 57.633 56.100 -0.025 0.000 0.970 260 R CB -0.321 30.002 30.300 0.039 0.000 0.864 260 R HN 0.525 nan 8.270 nan 0.000 0.440 261 S N 1.180 116.842 115.700 -0.062 0.000 2.368 261 S HA -0.125 4.367 4.470 0.036 0.000 0.224 261 S C 2.009 176.552 174.600 -0.095 0.000 1.029 261 S CA 0.848 59.023 58.200 -0.041 0.000 0.988 261 S CB -0.329 62.936 63.200 0.108 0.000 0.838 261 S HN 0.203 nan 8.310 nan 0.000 0.462 262 L N 1.262 122.308 121.223 -0.294 0.000 1.994 262 L HA 0.124 4.485 4.340 0.036 0.000 0.208 262 L C 2.314 179.065 176.870 -0.200 0.000 1.071 262 L CA 1.672 56.208 54.840 -0.507 0.000 0.745 262 L CB -1.142 40.384 42.059 -0.888 0.000 0.892 262 L HN 0.403 nan 8.230 nan 0.000 0.431 263 L N -0.311 120.856 121.223 -0.093 0.000 2.042 263 L HA -0.206 4.156 4.340 0.036 0.000 0.210 263 L C 2.773 179.652 176.870 0.016 0.000 1.076 263 L CA 2.250 57.103 54.840 0.020 0.000 0.749 263 L CB -1.018 41.030 42.059 -0.018 0.000 0.893 263 L HN 0.638 nan 8.230 nan 0.000 0.432 264 S N -1.511 114.154 115.700 -0.058 0.000 2.399 264 S HA -0.253 4.239 4.470 0.036 0.000 0.231 264 S C 1.835 176.132 174.600 -0.504 0.000 1.022 264 S CA 1.296 59.287 58.200 -0.348 0.000 0.983 264 S CB -0.680 62.091 63.200 -0.715 0.000 0.803 264 S HN 0.708 nan 8.310 nan 0.000 0.480 265 Q N 0.168 119.751 119.800 -0.362 0.000 2.245 265 Q HA 0.192 4.554 4.340 0.036 0.000 0.201 265 Q C 2.091 177.993 176.000 -0.163 0.000 0.955 265 Q CA 1.022 56.624 55.803 -0.334 0.000 0.870 265 Q CB -0.289 28.420 28.738 -0.048 0.000 0.945 265 Q HN 0.632 nan 8.270 nan 0.000 0.461 266 M N -0.073 119.459 119.600 -0.113 0.000 2.492 266 M HA -0.013 4.489 4.480 0.036 0.000 0.262 266 M C 1.054 177.306 176.300 -0.080 0.000 1.090 266 M CA 0.921 56.199 55.300 -0.037 0.000 1.110 266 M CB 0.406 32.995 32.600 -0.020 0.000 1.407 266 M HN 0.115 nan 8.290 nan 0.000 0.470 267 L N -0.785 120.327 121.223 -0.185 0.000 2.965 267 L HA 0.196 4.558 4.340 0.036 0.000 0.254 267 L C -0.023 176.830 176.870 -0.028 0.000 1.220 267 L CA -0.479 54.194 54.840 -0.279 0.000 1.023 267 L CB -0.367 41.456 42.059 -0.393 0.000 1.355 267 L HN 0.134 nan 8.230 nan 0.000 0.545 268 H N -0.805 118.296 119.070 0.052 0.000 2.815 268 H HA 0.000 4.579 4.556 0.038 0.000 0.350 268 H C 0.541 175.876 175.328 0.013 0.000 1.080 268 H CA 0.392 56.453 56.048 0.022 0.000 1.433 268 H CB 0.934 30.702 29.762 0.010 0.000 1.432 268 H HN 0.028 nan 8.280 nan 0.000 0.592 269 Y N 0.490 120.855 120.300 0.107 0.000 2.114 269 Y HA -0.183 4.390 4.550 0.038 0.000 0.284 269 Y C 1.408 176.683 175.900 -1.042 0.000 1.143 269 Y CA 1.450 59.359 58.100 -0.319 0.000 1.135 269 Y CB -0.001 38.379 38.460 -0.135 0.000 0.980 269 Y HN 0.566 nan 8.280 nan 0.000 0.499 270 D N 0.569 120.564 120.400 -0.676 0.000 2.346 270 D HA 0.018 4.680 4.640 0.036 0.000 0.260 270 D C -1.943 174.155 176.300 -0.337 0.000 1.252 270 D CA -1.720 51.803 54.000 -0.794 0.000 0.895 270 D CB 1.208 41.816 40.800 -0.319 0.000 1.097 270 D HN 0.048 nan 8.370 nan 0.000 0.489 271 P HA -0.134 nan 4.420 nan 0.000 0.217 271 P C 0.861 178.172 177.300 0.018 0.000 1.148 271 P CA 0.904 63.980 63.100 -0.040 0.000 0.828 271 P CB 0.286 32.017 31.700 0.051 0.000 0.783 272 N N -0.965 117.743 118.700 0.013 0.000 2.409 272 N HA -0.056 4.706 4.740 0.036 0.000 0.179 272 N C 1.319 176.843 175.510 0.022 0.000 1.032 272 N CA 0.919 53.989 53.050 0.035 0.000 0.898 272 N CB -0.064 38.452 38.487 0.049 0.000 0.971 272 N HN 0.326 nan 8.380 nan 0.000 0.441 273 K N 0.461 120.855 120.400 -0.010 0.000 2.323 273 K HA 0.097 4.439 4.320 0.036 0.000 0.197 273 K C 0.829 177.488 176.600 0.099 0.000 1.043 273 K CA -0.223 56.051 56.287 -0.022 0.000 0.997 273 K CB 0.500 32.888 32.500 -0.186 0.000 0.807 273 K HN 0.009 nan 8.250 nan 0.000 0.497 274 R N 2.132 122.710 120.500 0.130 0.000 2.585 274 R HA 0.049 4.411 4.340 0.036 0.000 0.275 274 R C -0.020 176.375 176.300 0.158 0.000 1.018 274 R CA -0.002 56.213 56.100 0.191 0.000 1.072 274 R CB 0.213 30.611 30.300 0.164 0.000 0.953 274 R HN 0.099 nan 8.270 nan 0.000 0.419 275 I N 3.158 123.823 120.570 0.158 0.000 2.813 275 I HA -0.064 4.128 4.170 0.036 0.000 0.287 275 I C 0.326 176.524 176.117 0.136 0.000 1.196 275 I CA 0.445 61.828 61.300 0.140 0.000 1.421 275 I CB 0.795 38.874 38.000 0.131 0.000 1.365 275 I HN 0.810 nan 8.210 nan 0.000 0.591 276 S N 5.648 121.427 115.700 0.131 0.000 2.652 276 S HA 0.452 4.944 4.470 0.036 0.000 0.270 276 S C 0.987 175.673 174.600 0.143 0.000 1.243 276 S CA -0.211 58.074 58.200 0.141 0.000 0.999 276 S CB 1.656 64.929 63.200 0.122 0.000 0.973 276 S HN 0.804 nan 8.310 nan 0.000 0.544 277 A N 1.394 124.310 122.820 0.159 0.000 1.902 277 A HA -0.105 4.237 4.320 0.036 0.000 0.217 277 A C 2.153 179.778 177.584 0.068 0.000 1.181 277 A CA 1.840 53.936 52.037 0.098 0.000 0.623 277 A CB -1.000 18.036 19.000 0.059 0.000 0.818 277 A HN 0.963 nan 8.150 nan 0.000 0.443 278 K N -0.298 120.149 120.400 0.077 0.000 2.032 278 K HA -0.125 4.217 4.320 0.036 0.000 0.209 278 K C 2.147 178.803 176.600 0.093 0.000 1.048 278 K CA 1.411 57.737 56.287 0.064 0.000 0.927 278 K CB -0.369 32.170 32.500 0.065 0.000 0.712 278 K HN 0.350 nan 8.250 nan 0.000 0.441 279 A N 0.975 123.863 122.820 0.113 0.000 1.933 279 A HA -0.073 4.269 4.320 0.036 0.000 0.218 279 A C 2.325 180.025 177.584 0.193 0.000 1.175 279 A CA 1.786 53.906 52.037 0.138 0.000 0.628 279 A CB -0.778 18.300 19.000 0.130 0.000 0.814 279 A HN 0.512 nan 8.150 nan 0.000 0.444 280 A N -0.171 122.767 122.820 0.196 0.000 1.940 280 A HA -0.062 4.280 4.320 0.036 0.000 0.219 280 A C 2.073 179.899 177.584 0.403 0.000 1.176 280 A CA 1.461 53.665 52.037 0.278 0.000 0.631 280 A CB -0.611 18.517 19.000 0.215 0.000 0.814 280 A HN 0.487 nan 8.150 nan 0.000 0.446 281 L N -1.141 120.217 121.223 0.226 0.000 2.265 281 L HA -0.153 4.209 4.340 0.036 0.000 0.215 281 L C 2.646 179.737 176.870 0.369 0.000 1.117 281 L CA 0.846 55.795 54.840 0.182 0.000 0.782 281 L CB -0.295 41.747 42.059 -0.029 0.000 0.914 281 L HN 0.447 nan 8.230 nan 0.000 0.441 282 A N -2.013 120.996 122.820 0.316 0.000 2.275 282 A HA -0.031 4.311 4.320 0.036 0.000 0.212 282 A C 0.714 178.478 177.584 0.300 0.000 1.201 282 A CA -0.184 52.015 52.037 0.271 0.000 0.843 282 A CB -0.622 18.482 19.000 0.173 0.000 0.873 282 A HN 0.394 nan 8.150 nan 0.000 0.492 283 H N 0.400 119.654 119.070 0.306 0.000 2.897 283 H HA 0.160 4.739 4.556 0.038 0.000 0.347 283 H C -1.654 173.786 175.328 0.188 0.000 1.068 283 H CA -0.657 55.524 56.048 0.222 0.000 1.426 283 H CB 0.899 30.785 29.762 0.206 0.000 1.410 283 H HN -0.006 nan 8.280 nan 0.000 0.597 284 P HA -0.213 nan 4.420 nan 0.000 0.217 284 P C 1.168 178.558 177.300 0.150 0.000 1.148 284 P CA 1.283 64.390 63.100 0.011 0.000 0.828 284 P CB -0.102 31.531 31.700 -0.111 0.000 0.783 285 F N -0.986 119.049 119.950 0.140 0.000 2.192 285 F HA -0.210 4.338 4.527 0.034 0.000 0.301 285 F C 1.238 176.839 175.800 -0.331 0.000 1.079 285 F CA 1.226 59.127 58.000 -0.165 0.000 1.303 285 F CB -0.236 38.501 39.000 -0.437 0.000 1.024 285 F HN -0.170 nan 8.300 nan 0.000 0.494 286 F N -0.037 119.953 119.950 0.066 0.000 2.732 286 F HA 0.110 4.657 4.527 0.034 0.000 0.303 286 F C 1.890 177.563 175.800 -0.211 0.000 1.110 286 F CA 0.007 57.900 58.000 -0.179 0.000 1.355 286 F CB -0.811 38.144 39.000 -0.075 0.000 1.081 286 F HN -0.058 nan 8.300 nan 0.000 0.565 287 Q N 0.582 120.381 119.800 -0.002 0.000 2.224 287 Q HA -0.150 4.211 4.340 0.036 0.000 0.203 287 Q C 1.066 177.018 176.000 -0.080 0.000 0.970 287 Q CA 1.521 57.311 55.803 -0.022 0.000 0.865 287 Q CB -0.051 28.683 28.738 -0.006 0.000 0.922 287 Q HN 0.377 nan 8.270 nan 0.000 0.445 288 D N -1.260 119.063 120.400 -0.129 0.000 2.559 288 D HA 0.034 4.696 4.640 0.036 0.000 0.234 288 D C -0.122 176.073 176.300 -0.174 0.000 1.226 288 D CA -0.315 53.605 54.000 -0.134 0.000 0.830 288 D CB -0.284 40.445 40.800 -0.118 0.000 1.028 288 D HN -0.022 nan 8.370 nan 0.000 0.492 289 V N 1.311 121.093 119.914 -0.221 0.000 2.843 289 V HA 0.420 4.562 4.120 0.036 0.000 0.305 289 V C 0.364 176.334 176.094 -0.207 0.000 1.065 289 V CA 0.766 62.911 62.300 -0.257 0.000 1.116 289 V CB 0.953 32.509 31.823 -0.445 0.000 0.968 289 V HN 0.618 nan 8.190 nan 0.000 0.487 290 T N 3.103 117.565 114.554 -0.153 0.000 2.716 290 T HA 0.485 4.857 4.350 0.036 0.000 0.286 290 T C -0.643 174.016 174.700 -0.068 0.000 1.052 290 T CA -0.861 61.179 62.100 -0.100 0.000 1.024 290 T CB 1.618 70.439 68.868 -0.078 0.000 1.349 290 T HN 0.665 nan 8.240 nan 0.000 0.525 291 K N 1.895 122.271 120.400 -0.040 0.000 2.624 291 K HA 0.455 4.797 4.320 0.036 0.000 0.200 291 K C -2.631 173.954 176.600 -0.024 0.000 1.036 291 K CA -1.621 54.655 56.287 -0.018 0.000 1.029 291 K CB 0.365 32.870 32.500 0.010 0.000 1.317 291 K HN 0.423 nan 8.250 nan 0.000 0.555 292 P HA 0.089 nan 4.420 nan 0.000 0.276 292 P C -0.880 176.402 177.300 -0.029 0.000 1.261 292 P CA -0.748 62.328 63.100 -0.040 0.000 0.800 292 P CB 0.806 32.472 31.700 -0.056 0.000 1.066 293 V N -1.942 117.970 119.914 -0.003 0.000 2.483 293 V HA 0.641 4.783 4.120 0.036 0.000 0.295 293 V C -2.137 173.980 176.094 0.038 0.000 1.035 293 V CA -2.047 60.264 62.300 0.018 0.000 0.896 293 V CB 0.846 32.689 31.823 0.034 0.000 0.986 293 V HN 0.500 nan 8.190 nan 0.000 0.447 294 P HA 0.288 nan 4.420 nan 0.000 0.276 294 P C -1.238 176.168 177.300 0.176 0.000 1.252 294 P CA -0.162 62.992 63.100 0.090 0.000 0.802 294 P CB 0.785 32.417 31.700 -0.113 0.000 1.035 295 H N 1.212 120.396 119.070 0.189 0.000 2.685 295 H HA 0.425 5.002 4.556 0.035 0.000 0.286 295 H C -0.772 174.690 175.328 0.223 0.000 1.102 295 H CA -0.349 55.795 56.048 0.160 0.000 1.254 295 H CB -0.770 29.075 29.762 0.138 0.000 1.397 295 H HN 0.186 nan 8.280 nan 0.000 0.473 296 L N 4.521 125.664 121.223 -0.134 0.000 2.295 296 L HA 0.592 4.954 4.340 0.036 0.000 0.285 296 L C 0.590 177.331 176.870 -0.216 0.000 1.035 296 L CA -0.892 53.885 54.840 -0.105 0.000 0.806 296 L CB 1.216 43.250 42.059 -0.042 0.000 1.214 296 L HN 0.675 nan 8.230 nan 0.000 0.426 297 R N 5.042 125.457 120.500 -0.143 0.000 2.215 297 R HA 0.675 5.037 4.340 0.036 0.000 0.337 297 R C -0.799 175.488 176.300 -0.022 0.000 1.010 297 R CA -0.330 55.710 56.100 -0.101 0.000 0.871 297 R CB 0.082 30.341 30.300 -0.067 0.000 1.134 297 R HN 0.610 nan 8.270 nan 0.000 0.477 298 L N 0.000 121.213 121.223 -0.017 0.000 2.949 298 L HA 0.000 4.362 4.340 0.036 0.000 0.249 298 L CA 0.000 54.845 54.840 0.009 0.000 0.813 298 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502