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 1cd9_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGYPPASPSN LScLMHLTTN SLVcQWEPGP ETHLPTSFIL KSFRSRADcQ DATA SEQUENCE YQGDTIPDcV AKKRQNNcSI PRKNLLLYQY MAIWVQAENM LGSSESPKLc DATA SEQUENCE LDPMDVVKLE PPMLQALDIX XXXXXXQPGc LWLSWKPWKP SEYMEQEcEL DATA SEQUENCE RYQPQLKGAN WTLVFHLPSS KDQFELcGLH QAPVYTLQMR cIRSSLPGFW DATA SEQUENCE SPWSPGLQLR PTM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.500 177.584 -0.140 0.000 1.274 1 A CA 0.000 51.907 52.037 -0.216 0.000 0.836 1 A CB 0.000 18.846 19.000 -0.257 0.000 0.831 2 G N -1.262 107.370 108.800 -0.281 0.000 2.682 2 G HA2 0.630 4.590 3.960 -0.000 0.000 0.300 2 G HA3 0.630 4.590 3.960 -0.000 0.000 0.300 2 G C -1.746 172.989 174.900 -0.276 0.000 1.396 2 G CA -0.315 44.714 45.100 -0.120 0.000 1.104 2 G HN 1.003 nan 8.290 nan 0.000 0.587 3 Y N 1.571 121.918 120.300 0.079 0.000 2.536 3 Y HA 0.690 5.240 4.550 -0.000 0.000 0.347 3 Y C -2.028 173.890 175.900 0.031 0.000 1.000 3 Y CA -2.307 55.824 58.100 0.052 0.000 1.051 3 Y CB 3.079 41.574 38.460 0.059 0.000 1.259 3 Y HN 0.386 nan 8.280 nan 0.000 0.468 4 P HA 0.210 nan 4.420 nan 0.000 0.277 4 P C -2.685 174.665 177.300 0.083 0.000 1.240 4 P CA -1.628 61.527 63.100 0.092 0.000 0.798 4 P CB 0.661 32.400 31.700 0.066 0.000 0.979 5 P HA 0.065 nan 4.420 nan 0.000 0.266 5 P C -0.429 176.898 177.300 0.044 0.000 1.193 5 P CA 0.555 63.671 63.100 0.027 0.000 0.770 5 P CB 0.137 31.819 31.700 -0.030 0.000 0.836 6 A N 2.345 125.205 122.820 0.065 0.000 2.312 6 A HA 0.458 4.778 4.320 -0.000 0.000 0.326 6 A C 0.071 177.703 177.584 0.080 0.000 1.172 6 A CA -0.392 51.682 52.037 0.063 0.000 0.821 6 A CB 0.440 19.476 19.000 0.060 0.000 1.166 6 A HN 0.436 nan 8.150 nan 0.000 0.493 7 S N 3.356 119.093 115.700 0.062 0.000 2.481 7 S HA 0.252 4.722 4.470 -0.000 0.000 0.282 7 S C -2.208 172.442 174.600 0.083 0.000 1.243 7 S CA -0.297 57.941 58.200 0.064 0.000 1.078 7 S CB -0.225 63.002 63.200 0.045 0.000 0.916 7 S HN 0.538 nan 8.310 nan 0.000 0.495 8 P HA 0.070 nan 4.420 nan 0.000 0.266 8 P C -0.239 177.126 177.300 0.108 0.000 1.193 8 P CA 0.054 63.223 63.100 0.115 0.000 0.770 8 P CB 0.560 32.281 31.700 0.034 0.000 0.836 9 S N 1.078 116.856 115.700 0.131 0.000 2.811 9 S HA 0.457 4.927 4.470 -0.000 0.000 0.311 9 S C -0.042 174.631 174.600 0.123 0.000 1.152 9 S CA -0.751 57.513 58.200 0.107 0.000 0.864 9 S CB 0.554 63.800 63.200 0.076 0.000 1.226 9 S HN 0.382 nan 8.310 nan 0.000 0.541 10 N N -0.314 118.440 118.700 0.090 0.000 2.707 10 N HA -0.173 4.567 4.740 -0.000 0.000 0.253 10 N C -0.729 174.843 175.510 0.104 0.000 0.998 10 N CA 0.445 53.540 53.050 0.076 0.000 0.751 10 N CB -1.563 36.951 38.487 0.045 0.000 0.920 10 N HN 0.776 nan 8.380 nan 0.000 0.539 11 L N 0.617 121.921 121.223 0.134 0.000 2.319 11 L HA 0.485 4.825 4.340 -0.000 0.000 0.280 11 L C 0.321 177.264 176.870 0.121 0.000 1.099 11 L CA 0.074 55.019 54.840 0.174 0.000 0.828 11 L CB 0.956 43.122 42.059 0.178 0.000 1.150 11 L HN 0.342 nan 8.230 nan 0.000 0.442 12 S N 4.112 119.876 115.700 0.107 0.000 2.588 12 S HA 0.856 5.326 4.470 -0.000 0.000 0.275 12 S C -0.987 173.658 174.600 0.075 0.000 1.130 12 S CA -0.803 57.442 58.200 0.074 0.000 0.855 12 S CB 1.393 64.608 63.200 0.024 0.000 1.116 12 S HN 0.760 nan 8.310 nan 0.000 0.472 13 c N 1.385 120.030 118.600 0.076 0.000 2.888 13 c HA 0.794 5.364 4.570 -0.000 0.000 0.308 13 c C -0.969 173.170 174.090 0.082 0.000 1.213 13 c CA -0.712 55.663 56.329 0.077 0.000 1.461 13 c CB 1.019 43.574 42.510 0.074 0.000 1.934 13 c HN 0.916 nan 8.230 nan 0.000 0.474 14 L N 2.139 123.413 121.223 0.085 0.000 2.422 14 L HA 0.544 4.884 4.340 -0.000 0.000 0.264 14 L C -0.762 176.156 176.870 0.081 0.000 0.984 14 L CA -0.559 54.317 54.840 0.061 0.000 0.819 14 L CB 1.907 43.952 42.059 -0.023 0.000 1.330 14 L HN 0.568 nan 8.230 nan 0.000 0.410 15 M N 2.349 121.966 119.600 0.028 0.000 2.084 15 M HA 0.311 4.791 4.480 -0.000 0.000 0.351 15 M C -0.931 175.369 176.300 -0.001 0.000 1.240 15 M CA 0.110 55.438 55.300 0.047 0.000 1.083 15 M CB 0.157 32.766 32.600 0.015 0.000 1.593 15 M HN 0.272 nan 8.290 nan 0.000 0.463 16 H N 5.237 124.346 119.070 0.065 0.000 2.640 16 H HA 0.314 4.870 4.556 -0.000 0.000 0.297 16 H C 0.644 176.043 175.328 0.118 0.000 1.073 16 H CA -0.084 56.023 56.048 0.098 0.000 1.305 16 H CB 0.755 30.557 29.762 0.067 0.000 1.404 16 H HN 0.767 nan 8.280 nan 0.000 0.459 17 L N 1.695 123.062 121.223 0.240 0.000 2.291 17 L HA -0.102 4.238 4.340 -0.000 0.000 0.214 17 L C 2.024 178.983 176.870 0.148 0.000 1.120 17 L CA 1.165 56.108 54.840 0.172 0.000 0.799 17 L CB -0.391 41.740 42.059 0.120 0.000 0.925 17 L HN 0.702 nan 8.230 nan 0.000 0.446 18 T N -3.370 111.332 114.554 0.246 0.000 2.737 18 T HA -0.166 4.184 4.350 -0.000 0.000 0.265 18 T C 1.778 176.552 174.700 0.124 0.000 1.038 18 T CA 1.764 63.982 62.100 0.197 0.000 1.144 18 T CB -0.712 68.316 68.868 0.267 0.000 0.866 18 T HN 0.424 nan 8.240 nan 0.000 0.434 19 T N -1.255 113.379 114.554 0.134 0.000 3.044 19 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 19 T C 0.770 175.509 174.700 0.065 0.000 1.081 19 T CA 0.098 62.242 62.100 0.073 0.000 1.040 19 T CB -0.737 68.151 68.868 0.033 0.000 0.962 19 T HN 0.581 nan 8.240 nan 0.000 0.506 20 N N 1.465 120.220 118.700 0.092 0.000 2.681 20 N HA -0.183 4.557 4.740 -0.000 0.000 0.259 20 N C -0.943 174.599 175.510 0.053 0.000 1.066 20 N CA 0.502 53.592 53.050 0.065 0.000 0.717 20 N CB -1.019 37.488 38.487 0.034 0.000 0.885 20 N HN 0.831 nan 8.380 nan 0.000 0.547 21 S N -0.291 115.456 115.700 0.077 0.000 2.537 21 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 21 S C -0.829 173.823 174.600 0.087 0.000 1.148 21 S CA -1.081 57.152 58.200 0.055 0.000 0.868 21 S CB 2.162 65.379 63.200 0.028 0.000 1.115 21 S HN 0.249 nan 8.310 nan 0.000 0.461 22 L N 2.636 123.894 121.223 0.058 0.000 2.281 22 L HA 0.674 5.014 4.340 -0.000 0.000 0.285 22 L C -1.019 175.894 176.870 0.072 0.000 1.074 22 L CA -0.103 54.779 54.840 0.070 0.000 0.817 22 L CB 0.864 42.942 42.059 0.031 0.000 1.168 22 L HN 0.671 nan 8.230 nan 0.000 0.434 23 V N 5.003 124.985 119.914 0.113 0.000 2.398 23 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 23 V C -0.360 175.773 176.094 0.064 0.000 1.026 23 V CA -0.507 61.830 62.300 0.060 0.000 0.868 23 V CB 1.315 33.142 31.823 0.007 0.000 0.982 23 V HN 0.882 nan 8.190 nan 0.000 0.443 24 c N 5.276 123.909 118.600 0.055 0.000 2.455 24 c HA 0.767 5.337 4.570 -0.000 0.000 0.320 24 c C -0.079 174.017 174.090 0.010 0.000 1.226 24 c CA -0.849 55.537 56.329 0.094 0.000 1.569 24 c CB 1.205 43.825 42.510 0.183 0.000 2.200 24 c HN 0.981 nan 8.230 nan 0.000 0.491 25 Q N 1.613 121.392 119.800 -0.036 0.000 2.451 25 Q HA 0.859 5.199 4.340 -0.000 0.000 0.281 25 Q C -1.404 174.550 176.000 -0.078 0.000 1.099 25 Q CA -0.583 55.028 55.803 -0.320 0.000 0.806 25 Q CB 2.242 30.804 28.738 -0.294 0.000 1.419 25 Q HN 0.879 nan 8.270 nan 0.000 0.427 26 W N -0.523 120.721 121.300 -0.093 0.000 3.003 26 W HA 0.667 5.327 4.660 -0.000 0.000 0.362 26 W C -1.389 175.067 176.519 -0.105 0.000 1.213 26 W CA -0.913 56.384 57.345 -0.081 0.000 1.157 26 W CB 0.875 30.292 29.460 -0.073 0.000 1.493 26 W HN 0.637 nan 8.180 nan 0.000 0.589 27 E N 2.393 122.723 120.200 0.217 0.000 2.114 27 E HA 0.431 4.781 4.350 -0.000 0.000 0.266 27 E C -1.761 174.959 176.600 0.201 0.000 0.896 27 E CA -2.830 53.636 56.400 0.111 0.000 0.750 27 E CB 1.736 31.476 29.700 0.067 0.000 1.121 27 E HN 0.202 nan 8.360 nan 0.000 0.413 28 P HA 0.103 nan 4.420 nan 0.000 0.233 28 P C 0.559 177.966 177.300 0.179 0.000 1.167 28 P CA 0.983 64.221 63.100 0.231 0.000 0.770 28 P CB 0.235 32.043 31.700 0.180 0.000 0.837 29 G N 0.759 109.619 108.800 0.101 0.000 2.642 29 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.231 29 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.231 29 G C -2.552 172.371 174.900 0.038 0.000 1.338 29 G CA -0.638 44.498 45.100 0.061 0.000 0.883 29 G HN 0.139 nan 8.290 nan 0.000 0.570 30 P HA 0.303 nan 4.420 nan 0.000 0.261 30 P C 0.214 177.483 177.300 -0.052 0.000 1.165 30 P CA 0.756 63.823 63.100 -0.055 0.000 0.759 30 P CB 0.521 32.156 31.700 -0.109 0.000 0.772 31 E N 1.806 121.949 120.200 -0.096 0.000 2.415 31 E HA 0.036 4.386 4.350 -0.000 0.000 0.262 31 E C 0.961 177.468 176.600 -0.156 0.000 1.038 31 E CA 0.567 56.883 56.400 -0.140 0.000 0.921 31 E CB 0.372 29.917 29.700 -0.257 0.000 0.950 31 E HN 0.531 nan 8.360 nan 0.000 0.438 32 T N 0.580 115.087 114.554 -0.078 0.000 3.023 32 T HA 0.056 4.406 4.350 -0.000 0.000 0.249 32 T C 0.385 175.195 174.700 0.184 0.000 1.050 32 T CA 0.678 62.837 62.100 0.098 0.000 1.088 32 T CB -0.184 68.744 68.868 0.100 0.000 0.946 32 T HN 0.659 nan 8.240 nan 0.000 0.480 33 H N 0.131 119.282 119.070 0.136 0.000 3.636 33 H HA -0.092 4.464 4.556 -0.000 0.000 0.179 33 H C -0.300 175.066 175.328 0.064 0.000 0.968 33 H CA 0.896 57.004 56.048 0.100 0.000 1.220 33 H CB -1.859 27.968 29.762 0.109 0.000 1.023 33 H HN 0.415 nan 8.280 nan 0.000 0.366 34 L N 1.470 122.776 121.223 0.138 0.000 2.334 34 L HA 0.420 4.760 4.340 -0.000 0.000 0.273 34 L C -1.916 174.984 176.870 0.050 0.000 1.013 34 L CA -1.821 53.068 54.840 0.081 0.000 0.816 34 L CB 1.364 43.458 42.059 0.059 0.000 1.278 34 L HN -0.254 nan 8.230 nan 0.000 0.431 35 P HA 0.032 nan 4.420 nan 0.000 0.263 35 P C -0.572 176.725 177.300 -0.005 0.000 1.247 35 P CA 0.246 63.362 63.100 0.027 0.000 0.876 35 P CB 0.465 32.179 31.700 0.023 0.000 0.928 36 T N 1.898 116.440 114.554 -0.019 0.000 2.925 36 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 36 T C -0.392 174.206 174.700 -0.170 0.000 1.021 36 T CA -0.488 61.537 62.100 -0.125 0.000 1.042 36 T CB 0.517 69.290 68.868 -0.158 0.000 1.037 36 T HN 0.248 nan 8.240 nan 0.000 0.481 37 S N 2.947 118.464 115.700 -0.305 0.000 2.538 37 S HA 0.776 5.246 4.470 -0.000 0.000 0.288 37 S C -1.383 172.984 174.600 -0.388 0.000 1.108 37 S CA -0.774 57.304 58.200 -0.203 0.000 0.971 37 S CB 0.849 64.004 63.200 -0.076 0.000 1.041 37 S HN 0.517 nan 8.310 nan 0.000 0.483 38 F N 1.769 121.744 119.950 0.043 0.000 2.495 38 F HA 0.662 5.189 4.527 -0.000 0.000 0.327 38 F C -0.036 175.729 175.800 -0.058 0.000 1.103 38 F CA -0.913 57.071 58.000 -0.027 0.000 0.949 38 F CB 1.750 40.788 39.000 0.063 0.000 1.142 38 F HN 0.486 nan 8.300 nan 0.000 0.457 39 I N 4.178 124.750 120.570 0.005 0.000 2.478 39 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 39 I C -1.259 174.737 176.117 -0.202 0.000 1.042 39 I CA -0.933 60.335 61.300 -0.053 0.000 1.067 39 I CB 2.037 40.010 38.000 -0.046 0.000 1.233 39 I HN 0.350 nan 8.210 nan 0.000 0.431 40 L N 8.176 129.283 121.223 -0.192 0.000 2.315 40 L HA 0.322 4.662 4.340 -0.000 0.000 0.283 40 L C -0.272 176.384 176.870 -0.357 0.000 1.089 40 L CA 0.507 55.172 54.840 -0.290 0.000 0.833 40 L CB -0.158 41.844 42.059 -0.094 0.000 1.170 40 L HN 0.444 nan 8.230 nan 0.000 0.442 41 K N 3.418 123.410 120.400 -0.679 0.000 2.203 41 K HA 0.789 5.109 4.320 -0.000 0.000 0.251 41 K C -0.736 175.175 176.600 -1.147 0.000 0.944 41 K CA -0.576 55.193 56.287 -0.864 0.000 0.829 41 K CB 1.953 33.828 32.500 -1.041 0.000 1.125 41 K HN 0.777 nan 8.250 nan 0.000 0.430 42 S N 0.769 116.064 115.700 -0.675 0.000 2.587 42 S HA 0.717 5.187 4.470 -0.000 0.000 0.269 42 S C -1.282 173.339 174.600 0.034 0.000 1.154 42 S CA -1.105 56.847 58.200 -0.413 0.000 0.824 42 S CB 0.870 63.907 63.200 -0.272 0.000 1.118 42 S HN 0.558 nan 8.310 nan 0.000 0.462 43 F N -1.262 118.745 119.950 0.095 0.000 2.619 43 F HA 0.766 5.293 4.527 -0.000 0.000 0.308 43 F C -0.566 175.320 175.800 0.144 0.000 1.097 43 F CA -1.283 56.799 58.000 0.136 0.000 0.953 43 F CB 1.181 40.301 39.000 0.200 0.000 1.287 43 F HN 0.705 nan 8.300 nan 0.000 0.446 44 R N 1.929 122.624 120.500 0.324 0.000 2.590 44 R HA 0.560 4.900 4.340 -0.000 0.000 0.274 44 R C -0.102 176.434 176.300 0.393 0.000 1.061 44 R CA -0.062 56.179 56.100 0.236 0.000 1.081 44 R CB 1.276 31.688 30.300 0.187 0.000 0.984 44 R HN 0.898 nan 8.270 nan 0.000 0.448 45 S N 0.572 116.441 115.700 0.282 0.000 3.359 45 S HA 0.579 5.049 4.470 -0.000 0.000 0.323 45 S C -0.929 173.781 174.600 0.183 0.000 1.143 45 S CA -0.784 57.639 58.200 0.372 0.000 0.989 45 S CB 1.194 64.590 63.200 0.326 0.000 1.375 45 S HN 0.494 nan 8.310 nan 0.000 0.728 46 R N -0.276 120.309 120.500 0.140 0.000 2.885 46 R HA 0.694 5.034 4.340 -0.000 0.000 0.260 46 R C -0.554 175.679 176.300 -0.113 0.000 1.107 46 R CA -0.501 55.600 56.100 0.001 0.000 0.978 46 R CB 0.887 31.123 30.300 -0.107 0.000 1.227 46 R HN 0.771 nan 8.270 nan 0.000 0.473 47 A N 0.942 123.521 122.820 -0.401 0.000 2.555 47 A HA 0.098 4.418 4.320 -0.000 0.000 0.233 47 A C -0.112 177.253 177.584 -0.366 0.000 1.060 47 A CA 0.804 52.315 52.037 -0.876 0.000 0.759 47 A CB -0.135 18.411 19.000 -0.755 0.000 0.995 47 A HN 0.806 nan 8.150 nan 0.000 0.506 48 D N -1.145 119.069 120.400 -0.311 0.000 2.946 48 D HA -0.206 4.434 4.640 -0.000 0.000 0.202 48 D C 0.599 176.889 176.300 -0.017 0.000 1.068 48 D CA 1.286 55.222 54.000 -0.106 0.000 1.011 48 D CB -2.286 38.470 40.800 -0.073 0.000 1.105 48 D HN 1.137 nan 8.370 nan 0.000 0.425 49 c N 0.013 118.615 118.600 0.004 0.000 4.185 49 c HA -0.245 4.324 4.570 -0.000 0.000 0.297 49 c C 2.070 176.259 174.090 0.165 0.000 1.463 49 c CA 1.068 57.459 56.329 0.104 0.000 2.032 49 c CB -1.583 40.972 42.510 0.075 0.000 1.282 49 c HN 0.464 nan 8.230 nan 0.000 0.770 50 Q N -1.163 118.719 119.800 0.138 0.000 2.096 50 Q HA 0.017 4.357 4.340 -0.000 0.000 0.197 50 Q C 0.930 177.040 176.000 0.183 0.000 0.964 50 Q CA 0.944 56.824 55.803 0.129 0.000 0.838 50 Q CB -0.080 28.707 28.738 0.080 0.000 0.906 50 Q HN 0.875 nan 8.270 nan 0.000 0.444 51 Y N 2.239 122.599 120.300 0.100 0.000 2.677 51 Y HA -0.048 4.502 4.550 -0.000 0.000 0.335 51 Y C 0.158 176.178 175.900 0.200 0.000 1.162 51 Y CA 0.068 58.233 58.100 0.109 0.000 1.483 51 Y CB 0.344 38.857 38.460 0.089 0.000 1.209 51 Y HN -0.026 nan 8.280 nan 0.000 0.528 52 Q N 5.461 125.172 119.800 -0.147 0.000 2.844 52 Q HA 0.267 4.607 4.340 -0.000 0.000 0.235 52 Q C 0.411 176.331 176.000 -0.133 0.000 1.336 52 Q CA 0.018 55.697 55.803 -0.205 0.000 1.026 52 Q CB 0.215 28.695 28.738 -0.431 0.000 1.513 52 Q HN 0.907 nan 8.270 nan 0.000 0.577 53 G N 1.019 110.039 108.800 0.366 0.000 2.485 53 G HA2 0.021 3.981 3.960 -0.000 0.000 0.260 53 G HA3 0.021 3.981 3.960 -0.000 0.000 0.260 53 G C -0.243 174.805 174.900 0.247 0.000 1.459 53 G CA -0.611 44.737 45.100 0.414 0.000 1.060 53 G HN 0.456 nan 8.290 nan 0.000 0.546 54 D N 0.011 120.555 120.400 0.239 0.000 2.423 54 D HA 0.145 4.785 4.640 -0.000 0.000 0.238 54 D C 0.171 176.598 176.300 0.213 0.000 1.142 54 D CA 0.789 54.892 54.000 0.172 0.000 0.884 54 D CB 0.653 41.534 40.800 0.134 0.000 1.199 54 D HN 0.035 nan 8.370 nan 0.000 0.438 55 T N 2.351 116.998 114.554 0.155 0.000 2.794 55 T HA 0.273 4.623 4.350 -0.000 0.000 0.296 55 T C 0.659 175.430 174.700 0.119 0.000 0.949 55 T CA -0.289 61.912 62.100 0.168 0.000 1.101 55 T CB 0.356 69.294 68.868 0.117 0.000 0.905 55 T HN 0.145 nan 8.240 nan 0.000 0.516 56 I N 5.437 126.073 120.570 0.111 0.000 2.396 56 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 56 I C -1.980 174.151 176.117 0.023 0.000 0.999 56 I CA -2.696 58.636 61.300 0.053 0.000 1.310 56 I CB 1.170 39.187 38.000 0.028 0.000 1.404 56 I HN 0.323 nan 8.210 nan 0.000 0.496 57 P HA -0.062 nan 4.420 nan 0.000 0.261 57 P C -0.937 176.353 177.300 -0.017 0.000 1.173 57 P CA 0.140 63.243 63.100 0.006 0.000 0.760 57 P CB 0.195 31.900 31.700 0.009 0.000 0.783 58 D N 1.656 122.043 120.400 -0.022 0.000 2.449 58 D HA -0.018 4.622 4.640 -0.000 0.000 0.236 58 D C -0.004 176.278 176.300 -0.030 0.000 1.149 58 D CA 0.320 54.291 54.000 -0.048 0.000 0.878 58 D CB 0.230 41.010 40.800 -0.033 0.000 1.198 58 D HN 0.242 nan 8.370 nan 0.000 0.446 59 c N 3.491 122.068 118.600 -0.039 0.000 2.271 59 c HA 0.475 5.045 4.570 -0.000 0.000 0.323 59 c C -0.214 173.895 174.090 0.031 0.000 1.245 59 c CA -0.658 55.672 56.329 0.003 0.000 1.548 59 c CB -0.811 41.706 42.510 0.012 0.000 2.214 59 c HN 0.392 nan 8.230 nan 0.000 0.477 60 V N 4.823 124.766 119.914 0.047 0.000 2.465 60 V HA 0.788 4.908 4.120 -0.000 0.000 0.279 60 V C 0.566 176.733 176.094 0.122 0.000 1.045 60 V CA -0.405 61.942 62.300 0.078 0.000 0.938 60 V CB 0.866 32.724 31.823 0.058 0.000 0.986 60 V HN 1.092 nan 8.190 nan 0.000 0.467 61 A N 5.189 128.129 122.820 0.199 0.000 2.409 61 A HA 0.451 4.771 4.320 -0.000 0.000 0.262 61 A C 0.598 178.279 177.584 0.161 0.000 1.113 61 A CA -0.576 51.598 52.037 0.228 0.000 0.790 61 A CB 0.101 19.347 19.000 0.410 0.000 1.046 61 A HN 0.880 nan 8.150 nan 0.000 0.496 62 K N 1.385 121.844 120.400 0.098 0.000 2.336 62 K HA 0.278 4.598 4.320 -0.000 0.000 0.262 62 K C 0.857 177.510 176.600 0.089 0.000 0.992 62 K CA 0.228 56.556 56.287 0.069 0.000 0.927 62 K CB 0.090 32.608 32.500 0.029 0.000 0.956 62 K HN 0.794 nan 8.250 nan 0.000 0.495 63 K N 1.066 121.514 120.400 0.080 0.000 2.485 63 K HA 0.171 4.491 4.320 -0.000 0.000 0.277 63 K C 1.122 177.763 176.600 0.067 0.000 0.990 63 K CA 1.069 57.412 56.287 0.093 0.000 0.994 63 K CB -0.734 31.808 32.500 0.071 0.000 0.906 63 K HN 0.775 nan 8.250 nan 0.000 0.488 64 R N -0.297 120.254 120.500 0.086 0.000 3.997 64 R HA -0.160 4.180 4.340 -0.000 0.000 0.431 64 R C 0.696 176.975 176.300 -0.035 0.000 1.066 64 R CA 2.162 58.282 56.100 0.033 0.000 1.382 64 R CB -2.587 27.724 30.300 0.018 0.000 1.978 64 R HN 0.903 nan 8.270 nan 0.000 0.550 65 Q N 0.973 120.749 119.800 -0.041 0.000 2.279 65 Q HA 0.347 4.687 4.340 -0.000 0.000 0.256 65 Q C -0.501 175.352 176.000 -0.245 0.000 0.937 65 Q CA -0.537 55.189 55.803 -0.127 0.000 0.933 65 Q CB 1.376 30.061 28.738 -0.090 0.000 1.189 65 Q HN 0.538 nan 8.270 nan 0.000 0.417 66 N N 2.900 121.333 118.700 -0.445 0.000 2.558 66 N HA 0.086 4.826 4.740 -0.000 0.000 0.281 66 N C -1.044 173.577 175.510 -1.483 0.000 1.219 66 N CA -0.103 52.408 53.050 -0.900 0.000 0.942 66 N CB 0.044 38.076 38.487 -0.758 0.000 1.241 66 N HN 0.572 nan 8.380 nan 0.000 0.511 67 N N -1.690 116.356 118.700 -1.089 0.000 2.859 67 N HA 0.412 5.152 4.740 -0.000 0.000 0.250 67 N C -1.729 173.598 175.510 -0.304 0.000 1.341 67 N CA -0.725 51.793 53.050 -0.888 0.000 0.881 67 N CB 1.152 39.347 38.487 -0.486 0.000 1.516 67 N HN -0.135 nan 8.380 nan 0.000 0.503 68 c N 0.107 118.687 118.600 -0.033 0.000 2.994 68 c HA 0.855 5.425 4.570 -0.000 0.000 0.305 68 c C -0.997 173.123 174.090 0.050 0.000 1.251 68 c CA -0.299 56.088 56.329 0.097 0.000 1.478 68 c CB 1.608 44.265 42.510 0.246 0.000 1.922 68 c HN 0.786 nan 8.230 nan 0.000 0.472 69 S N 3.018 118.732 115.700 0.023 0.000 2.502 69 S HA 0.740 5.210 4.470 -0.000 0.000 0.304 69 S C -1.068 173.541 174.600 0.014 0.000 1.097 69 S CA -0.472 57.732 58.200 0.007 0.000 1.045 69 S CB 0.536 63.721 63.200 -0.025 0.000 1.019 69 S HN 0.570 nan 8.310 nan 0.000 0.481 70 I N 6.998 127.577 120.570 0.015 0.000 2.312 70 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 70 I C -1.961 174.161 176.117 0.009 0.000 1.008 70 I CA -2.390 58.915 61.300 0.008 0.000 1.226 70 I CB 1.755 39.755 38.000 -0.000 0.000 1.371 70 I HN 0.483 nan 8.210 nan 0.000 0.468 71 P HA 0.050 nan 4.420 nan 0.000 0.271 71 P C 0.410 177.714 177.300 0.006 0.000 1.218 71 P CA -0.419 62.685 63.100 0.008 0.000 0.780 71 P CB 1.130 32.834 31.700 0.006 0.000 0.901 72 R N 3.256 123.760 120.500 0.007 0.000 2.139 72 R HA -0.180 4.160 4.340 -0.000 0.000 0.243 72 R C 1.997 178.298 176.300 0.001 0.000 1.145 72 R CA 2.156 58.258 56.100 0.002 0.000 0.976 72 R CB -0.462 29.839 30.300 0.002 0.000 0.866 72 R HN 0.587 nan 8.270 nan 0.000 0.449 73 K N -0.770 119.632 120.400 0.004 0.000 2.280 73 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 73 K C 1.077 177.681 176.600 0.008 0.000 1.047 73 K CA 1.904 58.194 56.287 0.005 0.000 0.942 73 K CB -0.251 32.252 32.500 0.005 0.000 0.739 73 K HN 0.338 nan 8.250 nan 0.000 0.457 74 N N 0.302 119.006 118.700 0.007 0.000 2.325 74 N HA 0.148 4.888 4.740 -0.000 0.000 0.182 74 N C -0.275 175.241 175.510 0.010 0.000 1.088 74 N CA -0.294 52.762 53.050 0.010 0.000 0.879 74 N CB 0.271 38.763 38.487 0.008 0.000 0.983 74 N HN 0.061 nan 8.380 nan 0.000 0.471 75 L N 1.382 122.607 121.223 0.003 0.000 2.343 75 L HA 0.405 4.745 4.340 -0.000 0.000 0.275 75 L C -0.598 176.273 176.870 0.001 0.000 1.056 75 L CA -0.853 53.984 54.840 -0.004 0.000 0.804 75 L CB 1.386 43.433 42.059 -0.019 0.000 1.203 75 L HN -0.002 nan 8.230 nan 0.000 0.440 76 L N 3.913 125.137 121.223 0.002 0.000 2.313 76 L HA 0.434 4.774 4.340 -0.000 0.000 0.273 76 L C -0.473 176.394 176.870 -0.005 0.000 1.028 76 L CA -0.063 54.786 54.840 0.016 0.000 0.871 76 L CB 0.556 42.636 42.059 0.035 0.000 1.242 76 L HN 0.383 nan 8.230 nan 0.000 0.434 77 L N 5.918 127.133 121.223 -0.013 0.000 2.461 77 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 77 L C 0.095 176.984 176.870 0.032 0.000 1.197 77 L CA -0.214 54.562 54.840 -0.107 0.000 0.836 77 L CB -0.118 41.861 42.059 -0.133 0.000 1.105 77 L HN 0.705 nan 8.230 nan 0.000 0.477 78 Y N -0.108 120.154 120.300 -0.062 0.000 4.134 78 Y HA -0.216 4.334 4.550 -0.000 0.000 0.234 78 Y C 0.113 175.982 175.900 -0.053 0.000 1.200 78 Y CA 0.254 58.314 58.100 -0.066 0.000 1.958 78 Y CB -1.660 36.776 38.460 -0.040 0.000 1.605 78 Y HN 0.643 nan 8.280 nan 0.000 0.690 79 Q N -0.468 119.336 119.800 0.007 0.000 2.391 79 Q HA 0.538 4.878 4.340 -0.000 0.000 0.279 79 Q C -1.047 174.947 176.000 -0.010 0.000 1.028 79 Q CA -1.106 54.733 55.803 0.061 0.000 0.836 79 Q CB 0.999 29.783 28.738 0.077 0.000 1.414 79 Q HN 0.123 nan 8.270 nan 0.000 0.397 80 Y N 2.302 122.601 120.300 -0.000 0.000 2.357 80 Y HA 0.467 5.017 4.550 -0.000 0.000 0.340 80 Y C 0.695 176.589 175.900 -0.010 0.000 1.260 80 Y CA 0.084 58.180 58.100 -0.007 0.000 1.425 80 Y CB 0.671 39.132 38.460 0.002 0.000 1.326 80 Y HN 0.633 nan 8.280 nan 0.000 0.580 81 M N 0.742 120.393 119.600 0.087 0.000 2.470 81 M HA 0.871 5.351 4.480 -0.000 0.000 0.285 81 M C -1.731 174.512 176.300 -0.094 0.000 1.213 81 M CA -1.196 54.094 55.300 -0.017 0.000 0.901 81 M CB 2.257 34.835 32.600 -0.035 0.000 1.718 81 M HN 0.526 nan 8.290 nan 0.000 0.469 82 A N 3.608 126.235 122.820 -0.321 0.000 2.290 82 A HA 0.867 5.187 4.320 -0.000 0.000 0.310 82 A C -0.847 176.636 177.584 -0.169 0.000 1.202 82 A CA -0.636 51.214 52.037 -0.312 0.000 0.837 82 A CB 0.308 18.867 19.000 -0.735 0.000 1.139 82 A HN 0.838 nan 8.150 nan 0.000 0.509 83 I N 1.807 122.385 120.570 0.014 0.000 2.582 83 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 83 I C -0.768 175.445 176.117 0.160 0.000 1.066 83 I CA -0.372 60.907 61.300 -0.035 0.000 1.053 83 I CB 1.874 39.845 38.000 -0.049 0.000 1.241 83 I HN 0.966 nan 8.210 nan 0.000 0.421 84 W N 5.201 126.471 121.300 -0.050 0.000 3.137 84 W HA 0.784 5.444 4.660 -0.000 0.000 0.324 84 W C -2.440 174.014 176.519 -0.108 0.000 1.253 84 W CA -1.259 56.053 57.345 -0.054 0.000 1.183 84 W CB 0.655 30.098 29.460 -0.029 0.000 1.424 84 W HN 0.304 nan 8.180 nan 0.000 0.566 85 V N 2.431 122.294 119.914 -0.085 0.000 2.581 85 V HA 0.584 4.704 4.120 -0.000 0.000 0.303 85 V C -0.961 175.084 176.094 -0.080 0.000 1.041 85 V CA -0.660 61.433 62.300 -0.345 0.000 0.907 85 V CB 1.656 32.981 31.823 -0.831 0.000 0.994 85 V HN 0.803 nan 8.190 nan 0.000 0.442 86 Q N 4.682 124.424 119.800 -0.097 0.000 2.330 86 Q HA 0.753 5.093 4.340 -0.000 0.000 0.269 86 Q C -0.962 175.004 176.000 -0.058 0.000 1.022 86 Q CA -0.685 55.130 55.803 0.020 0.000 0.796 86 Q CB 1.910 30.710 28.738 0.103 0.000 1.271 86 Q HN 1.067 nan 8.270 nan 0.000 0.450 87 A N 4.026 126.795 122.820 -0.085 0.000 2.260 87 A HA 0.378 4.698 4.320 -0.000 0.000 0.314 87 A C -0.803 176.646 177.584 -0.226 0.000 1.257 87 A CA -0.450 51.405 52.037 -0.303 0.000 0.871 87 A CB 0.853 19.702 19.000 -0.253 0.000 1.166 87 A HN 0.803 nan 8.150 nan 0.000 0.522 88 E N 2.835 122.873 120.200 -0.269 0.000 2.155 88 E HA 0.360 4.710 4.350 -0.000 0.000 0.264 88 E C -1.175 175.328 176.600 -0.162 0.000 0.886 88 E CA -0.494 55.814 56.400 -0.154 0.000 0.752 88 E CB 0.763 30.402 29.700 -0.101 0.000 1.133 88 E HN 0.690 nan 8.360 nan 0.000 0.414 89 N N 3.365 122.001 118.700 -0.107 0.000 2.381 89 N HA 0.194 4.934 4.740 -0.000 0.000 0.294 89 N C 0.391 175.879 175.510 -0.037 0.000 1.216 89 N CA -0.573 52.432 53.050 -0.074 0.000 0.803 89 N CB 1.490 39.946 38.487 -0.052 0.000 1.372 89 N HN 0.619 nan 8.380 nan 0.000 0.500 90 M N 1.420 121.007 119.600 -0.021 0.000 2.629 90 M HA 0.024 4.504 4.480 -0.000 0.000 0.257 90 M C -0.300 175.996 176.300 -0.007 0.000 1.071 90 M CA 1.494 56.788 55.300 -0.011 0.000 1.077 90 M CB -0.015 32.583 32.600 -0.005 0.000 1.423 90 M HN 0.479 nan 8.290 nan 0.000 0.508 91 L N -0.190 121.031 121.223 -0.003 0.000 3.122 91 L HA 0.477 4.817 4.340 -0.000 0.000 0.274 91 L C 0.350 177.223 176.870 0.005 0.000 1.222 91 L CA -0.225 54.617 54.840 0.003 0.000 1.028 91 L CB 0.569 42.635 42.059 0.012 0.000 1.386 91 L HN 0.430 nan 8.230 nan 0.000 0.578 92 G N -0.749 108.049 108.800 -0.005 0.000 2.356 92 G HA2 0.267 4.227 3.960 -0.000 0.000 0.300 92 G HA3 0.267 4.227 3.960 -0.000 0.000 0.300 92 G C -1.504 173.385 174.900 -0.018 0.000 1.331 92 G CA -0.472 44.626 45.100 -0.004 0.000 0.905 92 G HN -0.120 nan 8.290 nan 0.000 0.587 93 S N -0.984 114.708 115.700 -0.013 0.000 2.564 93 S HA 0.929 5.399 4.470 -0.000 0.000 0.274 93 S C -0.260 174.337 174.600 -0.006 0.000 1.124 93 S CA -0.018 58.170 58.200 -0.020 0.000 0.869 93 S CB 1.865 65.058 63.200 -0.012 0.000 1.105 93 S HN 1.861 nan 8.310 nan 0.000 0.472 94 S N 0.978 116.677 115.700 -0.003 0.000 2.618 94 S HA 0.814 5.284 4.470 -0.000 0.000 0.277 94 S C -1.611 173.009 174.600 0.034 0.000 1.138 94 S CA -0.984 57.226 58.200 0.016 0.000 0.844 94 S CB 1.999 65.214 63.200 0.026 0.000 1.127 94 S HN 0.666 nan 8.310 nan 0.000 0.474 95 E N 0.460 120.687 120.200 0.044 0.000 2.383 95 E HA 0.556 4.906 4.350 -0.000 0.000 0.275 95 E C -1.062 175.583 176.600 0.075 0.000 0.918 95 E CA -0.922 55.530 56.400 0.087 0.000 0.764 95 E CB 2.380 32.114 29.700 0.057 0.000 1.252 95 E HN 0.803 nan 8.360 nan 0.000 0.449 96 S N 1.053 116.823 115.700 0.117 0.000 2.632 96 S HA 0.528 4.998 4.470 -0.000 0.000 0.271 96 S C -2.228 172.431 174.600 0.098 0.000 1.260 96 S CA -1.261 56.998 58.200 0.097 0.000 1.010 96 S CB 0.647 63.906 63.200 0.097 0.000 0.965 96 S HN 0.245 nan 8.310 nan 0.000 0.534 97 P HA 0.193 nan 4.420 nan 0.000 0.269 97 P C -0.870 176.487 177.300 0.096 0.000 1.215 97 P CA -0.394 62.736 63.100 0.050 0.000 0.780 97 P CB 0.344 32.070 31.700 0.043 0.000 0.898 98 K N 1.172 121.615 120.400 0.071 0.000 2.322 98 K HA 0.269 4.589 4.320 -0.000 0.000 0.283 98 K C 0.012 176.678 176.600 0.110 0.000 1.042 98 K CA -0.564 55.803 56.287 0.133 0.000 0.958 98 K CB 0.260 32.807 32.500 0.080 0.000 0.984 98 K HN 0.298 nan 8.250 nan 0.000 0.473 99 L N 3.031 124.330 121.223 0.128 0.000 2.322 99 L HA 0.335 4.675 4.340 -0.000 0.000 0.279 99 L C -1.164 175.751 176.870 0.076 0.000 1.036 99 L CA -0.390 54.507 54.840 0.094 0.000 0.807 99 L CB 1.543 43.659 42.059 0.095 0.000 1.226 99 L HN 0.764 nan 8.230 nan 0.000 0.433 100 c N 7.140 125.790 118.600 0.083 0.000 2.321 100 c HA 0.794 5.364 4.570 -0.000 0.000 0.323 100 c C -0.627 173.550 174.090 0.145 0.000 1.191 100 c CA -0.599 55.796 56.329 0.110 0.000 1.455 100 c CB -0.849 41.734 42.510 0.121 0.000 2.083 100 c HN 0.786 nan 8.230 nan 0.000 0.442 101 L N 3.257 124.533 121.223 0.088 0.000 2.403 101 L HA 0.841 5.181 4.340 -0.000 0.000 0.253 101 L C -0.934 175.829 176.870 -0.179 0.000 1.045 101 L CA -0.376 54.452 54.840 -0.021 0.000 0.845 101 L CB 1.091 43.134 42.059 -0.026 0.000 1.447 101 L HN 0.388 nan 8.230 nan 0.000 0.411 102 D N -0.326 119.858 120.400 -0.361 0.000 2.408 102 D HA 0.505 5.145 4.640 -0.000 0.000 0.243 102 D C -2.123 174.016 176.300 -0.269 0.000 1.075 102 D CA -2.195 51.554 54.000 -0.417 0.000 0.832 102 D CB 2.428 42.838 40.800 -0.650 0.000 1.162 102 D HN 0.330 nan 8.370 nan 0.000 0.515 103 P HA -0.181 nan 4.420 nan 0.000 0.218 103 P C 1.478 178.667 177.300 -0.184 0.000 1.154 103 P CA 1.358 64.366 63.100 -0.153 0.000 0.872 103 P CB 0.114 31.733 31.700 -0.135 0.000 0.790 104 M N -1.481 117.933 119.600 -0.311 0.000 2.632 104 M HA -0.065 4.415 4.480 -0.000 0.000 0.256 104 M C 0.775 176.948 176.300 -0.212 0.000 1.080 104 M CA 1.245 56.354 55.300 -0.318 0.000 1.084 104 M CB -1.341 30.851 32.600 -0.681 0.000 1.439 104 M HN -0.073 nan 8.290 nan 0.000 0.509 105 D N -0.051 120.220 120.400 -0.216 0.000 2.348 105 D HA 0.028 4.668 4.640 -0.000 0.000 0.211 105 D C 1.221 177.392 176.300 -0.216 0.000 0.998 105 D CA 0.484 54.358 54.000 -0.210 0.000 0.873 105 D CB 0.571 41.236 40.800 -0.224 0.000 0.925 105 D HN 0.312 nan 8.370 nan 0.000 0.524 106 V N -1.625 118.223 119.914 -0.109 0.000 2.838 106 V HA 0.338 4.458 4.120 -0.000 0.000 0.363 106 V C 0.259 176.412 176.094 0.099 0.000 1.324 106 V CA -0.673 61.655 62.300 0.047 0.000 1.220 106 V CB 0.334 32.250 31.823 0.155 0.000 1.328 106 V HN -0.313 nan 8.190 nan 0.000 0.595 107 V N 2.158 122.082 119.914 0.016 0.000 2.637 107 V HA 0.171 4.291 4.120 -0.000 0.000 0.296 107 V C 0.656 176.787 176.094 0.062 0.000 1.046 107 V CA 0.108 62.425 62.300 0.028 0.000 1.066 107 V CB 1.370 33.206 31.823 0.021 0.000 0.968 107 V HN 0.766 nan 8.190 nan 0.000 0.483 108 K N 5.070 125.454 120.400 -0.027 0.000 2.267 108 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 108 K C -0.958 175.592 176.600 -0.085 0.000 1.078 108 K CA -0.653 55.570 56.287 -0.105 0.000 0.903 108 K CB 0.587 32.874 32.500 -0.355 0.000 1.111 108 K HN 0.420 nan 8.250 nan 0.000 0.475 109 L N 3.530 124.706 121.223 -0.078 0.000 2.357 109 L HA 0.334 4.674 4.340 -0.000 0.000 0.273 109 L C -0.123 176.491 176.870 -0.426 0.000 1.080 109 L CA 0.098 54.859 54.840 -0.131 0.000 0.803 109 L CB 1.462 43.508 42.059 -0.022 0.000 1.174 109 L HN 0.698 nan 8.230 nan 0.000 0.443 110 E N 4.224 123.917 120.200 -0.844 0.000 2.207 110 E HA 0.406 4.756 4.350 -0.000 0.000 0.270 110 E C -2.329 173.975 176.600 -0.494 0.000 0.927 110 E CA -1.937 53.923 56.400 -0.899 0.000 0.799 110 E CB 1.592 30.328 29.700 -1.606 0.000 1.172 110 E HN 0.395 nan 8.360 nan 0.000 0.404 111 P HA 0.013 nan 4.420 nan 0.000 0.267 111 P C -2.535 174.742 177.300 -0.038 0.000 1.201 111 P CA -0.849 62.165 63.100 -0.142 0.000 0.775 111 P CB -0.203 31.428 31.700 -0.115 0.000 0.854 112 P HA 0.233 nan 4.420 nan 0.000 0.274 112 P C -0.318 177.047 177.300 0.108 0.000 1.237 112 P CA -0.209 62.948 63.100 0.096 0.000 0.793 112 P CB 0.476 32.215 31.700 0.065 0.000 0.977 113 M N 1.958 121.655 119.600 0.163 0.000 2.319 113 M HA 0.210 4.690 4.480 -0.000 0.000 0.343 113 M C 0.064 176.476 176.300 0.185 0.000 1.364 113 M CA -0.345 55.047 55.300 0.153 0.000 1.292 113 M CB -0.253 32.438 32.600 0.152 0.000 1.432 113 M HN 0.206 nan 8.290 nan 0.000 0.448 114 L N 5.551 126.868 121.223 0.156 0.000 2.282 114 L HA 0.510 4.850 4.340 -0.000 0.000 0.288 114 L C -0.504 176.462 176.870 0.159 0.000 1.033 114 L CA 0.192 55.147 54.840 0.191 0.000 0.807 114 L CB 0.950 43.077 42.059 0.114 0.000 1.209 114 L HN 0.708 nan 8.230 nan 0.000 0.423 115 Q N 4.536 124.445 119.800 0.182 0.000 2.416 115 Q HA 0.837 5.177 4.340 -0.000 0.000 0.281 115 Q C -1.328 174.766 176.000 0.157 0.000 1.067 115 Q CA -1.038 54.851 55.803 0.142 0.000 0.809 115 Q CB 1.691 30.499 28.738 0.116 0.000 1.418 115 Q HN 0.762 nan 8.270 nan 0.000 0.411 116 A N 2.029 124.929 122.820 0.134 0.000 2.313 116 A HA 0.585 4.905 4.320 -0.000 0.000 0.261 116 A C -0.417 177.249 177.584 0.138 0.000 1.090 116 A CA -0.639 51.485 52.037 0.145 0.000 0.807 116 A CB 0.459 19.533 19.000 0.123 0.000 1.055 116 A HN 0.678 nan 8.150 nan 0.000 0.492 117 L N 1.154 122.477 121.223 0.167 0.000 2.296 117 L HA 0.242 4.582 4.340 -0.000 0.000 0.286 117 L C -0.324 176.596 176.870 0.083 0.000 1.023 117 L CA -0.629 54.288 54.840 0.129 0.000 0.812 117 L CB 1.542 43.699 42.059 0.163 0.000 1.223 117 L HN 0.697 nan 8.230 nan 0.000 0.421 118 D N 4.323 124.744 120.400 0.034 0.000 2.545 118 D HA 0.126 4.766 4.640 -0.000 0.000 0.227 118 D C 0.296 176.565 176.300 -0.052 0.000 1.150 118 D CA -0.022 53.980 54.000 0.003 0.000 1.046 118 D CB 0.228 41.030 40.800 0.004 0.000 1.098 118 D HN 0.164 nan 8.370 nan 0.000 0.502 128 P HA 0.541 nan 4.420 nan 0.000 0.296 128 P C -0.050 177.290 177.300 0.067 0.000 1.310 128 P CA 0.408 63.566 63.100 0.096 0.000 0.900 128 P CB 1.613 33.386 31.700 0.122 0.000 1.111 129 G N 0.490 109.273 108.800 -0.029 0.000 2.171 129 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.238 129 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.238 129 G C -0.090 174.598 174.900 -0.353 0.000 1.039 129 G CA -0.189 44.763 45.100 -0.247 0.000 0.759 129 G HN 0.737 nan 8.290 nan 0.000 0.501 130 c N -0.448 117.980 118.600 -0.287 0.000 2.562 130 c HA 0.953 5.523 4.570 -0.000 0.000 0.332 130 c C 0.428 174.217 174.090 -0.502 0.000 1.201 130 c CA -0.759 55.271 56.329 -0.499 0.000 1.803 130 c CB 1.644 43.779 42.510 -0.624 0.000 2.328 130 c HN 0.540 nan 8.230 nan 0.000 0.500 131 L N 0.948 121.726 121.223 -0.743 0.000 2.466 131 L HA 0.542 4.882 4.340 -0.000 0.000 0.258 131 L C -1.320 175.196 176.870 -0.590 0.000 0.973 131 L CA -0.361 54.229 54.840 -0.417 0.000 0.826 131 L CB 1.658 43.550 42.059 -0.279 0.000 1.372 131 L HN 0.611 nan 8.230 nan 0.000 0.409 132 W N 3.758 125.050 121.300 -0.013 0.000 2.656 132 W HA 0.670 5.330 4.660 -0.000 0.000 0.327 132 W C -0.907 175.670 176.519 0.097 0.000 1.041 132 W CA -0.502 56.858 57.345 0.025 0.000 1.229 132 W CB 2.044 31.506 29.460 0.004 0.000 1.397 132 W HN 0.213 nan 8.180 nan 0.000 0.479 133 L N 2.041 123.472 121.223 0.348 0.000 2.279 133 L HA 0.704 5.044 4.340 -0.000 0.000 0.262 133 L C 0.067 177.105 176.870 0.280 0.000 1.019 133 L CA -0.859 54.197 54.840 0.361 0.000 0.823 133 L CB 1.980 44.345 42.059 0.510 0.000 1.358 133 L HN 0.258 nan 8.230 nan 0.000 0.432 134 S N 0.193 116.044 115.700 0.253 0.000 2.533 134 S HA 0.736 5.206 4.470 -0.000 0.000 0.271 134 S C -2.253 172.477 174.600 0.217 0.000 1.143 134 S CA -0.540 57.694 58.200 0.056 0.000 0.891 134 S CB 1.274 64.506 63.200 0.053 0.000 1.105 134 S HN 0.595 nan 8.310 nan 0.000 0.468 135 W N 2.463 123.785 121.300 0.038 0.000 3.217 135 W HA 0.818 5.478 4.660 -0.000 0.000 0.323 135 W C -1.737 174.796 176.519 0.024 0.000 1.216 135 W CA -0.823 56.537 57.345 0.024 0.000 1.194 135 W CB 0.588 30.048 29.460 -0.000 0.000 1.397 135 W HN 0.657 nan 8.180 nan 0.000 0.537 136 K N 2.835 123.384 120.400 0.247 0.000 2.435 136 K HA 0.563 4.883 4.320 -0.000 0.000 0.251 136 K C -2.546 174.180 176.600 0.211 0.000 0.954 136 K CA -1.868 54.511 56.287 0.152 0.000 0.820 136 K CB 3.099 35.652 32.500 0.088 0.000 1.292 136 K HN 0.213 nan 8.250 nan 0.000 0.436 137 P HA 0.042 nan 4.420 nan 0.000 0.279 137 P C -0.877 176.538 177.300 0.191 0.000 1.276 137 P CA -0.521 62.684 63.100 0.174 0.000 0.801 137 P CB 0.500 32.270 31.700 0.117 0.000 1.127 138 W N 2.499 123.808 121.300 0.015 0.000 2.489 138 W HA 0.092 4.752 4.660 0.000 0.000 0.327 138 W C 1.631 178.155 176.519 0.008 0.000 1.436 138 W CA 0.026 57.377 57.345 0.010 0.000 1.315 138 W CB -0.261 29.196 29.460 -0.006 0.000 1.373 138 W HN 0.501 nan 8.180 nan 0.000 0.557 139 K N 5.507 125.760 120.400 -0.245 0.000 2.077 139 K HA -0.228 4.092 4.320 -0.000 0.000 0.213 139 K C -0.605 175.729 176.600 -0.444 0.000 1.051 139 K CA 2.550 58.666 56.287 -0.286 0.000 0.929 139 K CB -0.870 31.528 32.500 -0.169 0.000 0.715 139 K HN 0.307 nan 8.250 nan 0.000 0.451 140 P HA -0.121 nan 4.420 nan 0.000 0.221 140 P C 0.555 177.559 177.300 -0.492 0.000 1.145 140 P CA 1.476 64.149 63.100 -0.712 0.000 0.795 140 P CB 0.133 31.124 31.700 -1.183 0.000 0.775 141 S N -1.615 113.760 115.700 -0.542 0.000 2.568 141 S HA 0.057 4.527 4.470 -0.000 0.000 0.232 141 S C 1.479 175.859 174.600 -0.367 0.000 0.975 141 S CA -0.385 57.588 58.200 -0.380 0.000 0.949 141 S CB -0.880 62.248 63.200 -0.120 0.000 0.829 141 S HN 0.265 nan 8.310 nan 0.000 0.479 142 E N 1.535 121.612 120.200 -0.206 0.000 2.273 142 E HA -0.274 4.076 4.350 -0.000 0.000 0.198 142 E C 1.500 178.045 176.600 -0.092 0.000 1.002 142 E CA 1.415 57.751 56.400 -0.107 0.000 0.828 142 E CB -1.003 28.671 29.700 -0.043 0.000 0.747 142 E HN 0.964 nan 8.360 nan 0.000 0.491 143 Y N -0.006 120.275 120.300 -0.032 0.000 2.546 143 Y HA 0.281 4.831 4.550 -0.000 0.000 0.287 143 Y C 1.005 176.905 175.900 0.000 0.000 1.158 143 Y CA -0.566 57.524 58.100 -0.016 0.000 1.307 143 Y CB -0.099 38.352 38.460 -0.016 0.000 1.036 143 Y HN -0.060 nan 8.280 nan 0.000 0.532 144 M N 2.279 121.550 119.600 -0.549 0.000 2.209 144 M HA 0.240 4.720 4.480 -0.000 0.000 0.355 144 M C -0.794 175.418 176.300 -0.146 0.000 1.171 144 M CA -0.635 54.458 55.300 -0.346 0.000 1.069 144 M CB 1.189 33.496 32.600 -0.488 0.000 1.622 144 M HN 0.163 nan 8.290 nan 0.000 0.459 145 E N 3.665 123.823 120.200 -0.070 0.000 2.257 145 E HA 0.152 4.502 4.350 -0.000 0.000 0.278 145 E C -1.338 175.232 176.600 -0.051 0.000 1.049 145 E CA 0.352 56.730 56.400 -0.037 0.000 0.876 145 E CB 0.765 30.456 29.700 -0.015 0.000 1.035 145 E HN 0.646 nan 8.360 nan 0.000 0.419 146 Q N 2.369 122.150 119.800 -0.032 0.000 2.445 146 Q HA 0.460 4.800 4.340 -0.000 0.000 0.281 146 Q C -0.998 174.999 176.000 -0.006 0.000 1.101 146 Q CA -0.948 54.829 55.803 -0.043 0.000 0.833 146 Q CB 2.139 30.856 28.738 -0.034 0.000 1.416 146 Q HN 0.505 nan 8.270 nan 0.000 0.451 147 E N 0.186 120.368 120.200 -0.031 0.000 2.272 147 E HA 0.511 4.861 4.350 -0.000 0.000 0.269 147 E C -1.615 175.004 176.600 0.032 0.000 0.877 147 E CA -0.594 55.818 56.400 0.020 0.000 0.755 147 E CB 1.294 30.997 29.700 0.004 0.000 1.192 147 E HN 0.634 nan 8.360 nan 0.000 0.422 148 c N 2.744 121.374 118.600 0.049 0.000 2.707 148 c HA 0.537 5.107 4.570 -0.000 0.000 0.313 148 c C -0.600 173.445 174.090 -0.074 0.000 1.209 148 c CA -0.771 55.553 56.329 -0.008 0.000 1.635 148 c CB 1.324 43.724 42.510 -0.183 0.000 2.206 148 c HN 0.758 nan 8.230 nan 0.000 0.485 149 E N 0.878 120.971 120.200 -0.179 0.000 2.199 149 E HA 0.617 4.967 4.350 -0.000 0.000 0.269 149 E C -1.337 175.110 176.600 -0.255 0.000 0.899 149 E CA -0.593 55.639 56.400 -0.280 0.000 0.772 149 E CB 2.138 31.584 29.700 -0.424 0.000 1.155 149 E HN 0.479 nan 8.360 nan 0.000 0.408 150 L N 2.671 123.749 121.223 -0.242 0.000 2.346 150 L HA 0.519 4.859 4.340 -0.000 0.000 0.276 150 L C -1.220 175.547 176.870 -0.171 0.000 1.006 150 L CA -0.436 54.298 54.840 -0.177 0.000 0.817 150 L CB 1.211 43.115 42.059 -0.258 0.000 1.272 150 L HN 0.505 nan 8.230 nan 0.000 0.421 151 R N 3.646 123.972 120.500 -0.290 0.000 2.599 151 R HA 0.743 5.083 4.340 -0.000 0.000 0.295 151 R C -1.711 174.467 176.300 -0.203 0.000 0.963 151 R CA -0.713 55.063 56.100 -0.540 0.000 0.883 151 R CB 1.271 30.768 30.300 -1.338 0.000 1.171 151 R HN 0.657 nan 8.270 nan 0.000 0.450 152 Y N -0.362 119.991 120.300 0.090 0.000 2.524 152 Y HA 0.546 5.096 4.550 -0.000 0.000 0.347 152 Y C -1.296 174.895 175.900 0.485 0.000 1.005 152 Y CA -1.115 57.191 58.100 0.345 0.000 1.025 152 Y CB 2.084 40.651 38.460 0.179 0.000 1.275 152 Y HN 0.892 nan 8.280 nan 0.000 0.460 153 Q N 3.075 123.200 119.800 0.542 0.000 2.377 153 Q HA 0.626 4.966 4.340 -0.000 0.000 0.279 153 Q C -3.394 172.551 176.000 -0.091 0.000 1.049 153 Q CA -2.370 53.478 55.803 0.074 0.000 0.825 153 Q CB 3.630 32.013 28.738 -0.591 0.000 1.401 153 Q HN 0.466 nan 8.270 nan 0.000 0.404 154 P HA 0.045 nan 4.420 nan 0.000 0.278 154 P C -0.872 176.110 177.300 -0.530 0.000 1.238 154 P CA -0.133 62.326 63.100 -1.068 0.000 0.794 154 P CB 0.916 32.062 31.700 -0.925 0.000 0.955 155 Q N 2.367 121.913 119.800 -0.423 0.000 2.325 155 Q HA 0.299 4.639 4.340 -0.000 0.000 0.256 155 Q C -0.084 175.778 176.000 -0.231 0.000 1.142 155 Q CA 0.331 55.977 55.803 -0.262 0.000 0.902 155 Q CB -0.054 28.583 28.738 -0.168 0.000 1.350 155 Q HN 0.469 nan 8.270 nan 0.000 0.449 156 L N 0.748 121.835 121.223 -0.227 0.000 2.485 156 L HA 0.431 4.771 4.340 -0.000 0.000 0.245 156 L C -0.297 176.479 176.870 -0.157 0.000 1.137 156 L CA -1.121 53.613 54.840 -0.177 0.000 0.954 156 L CB 1.198 43.152 42.059 -0.176 0.000 1.560 156 L HN 0.304 nan 8.230 nan 0.000 0.403 157 K N 1.286 121.611 120.400 -0.126 0.000 2.245 157 K HA 0.169 4.489 4.320 -0.000 0.000 0.281 157 K C 0.379 176.905 176.600 -0.124 0.000 1.079 157 K CA 0.810 57.033 56.287 -0.108 0.000 1.000 157 K CB -0.364 32.086 32.500 -0.083 0.000 1.038 157 K HN 0.749 nan 8.250 nan 0.000 0.430 158 G N 3.304 112.019 108.800 -0.141 0.000 2.370 158 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.293 158 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.293 158 G C 0.142 174.924 174.900 -0.195 0.000 0.992 158 G CA 0.245 45.250 45.100 -0.158 0.000 1.247 158 G HN 0.882 nan 8.290 nan 0.000 0.505 159 A N 0.530 123.192 122.820 -0.264 0.000 2.425 159 A HA 0.600 4.920 4.320 -0.000 0.000 0.242 159 A C 0.611 177.975 177.584 -0.366 0.000 1.077 159 A CA 0.197 52.047 52.037 -0.312 0.000 0.781 159 A CB 0.489 19.253 19.000 -0.395 0.000 1.020 159 A HN 0.818 nan 8.150 nan 0.000 0.494 160 N N 0.055 118.580 118.700 -0.292 0.000 2.400 160 N HA 0.346 5.086 4.740 -0.000 0.000 0.288 160 N C -1.267 174.096 175.510 -0.244 0.000 1.024 160 N CA -0.412 52.492 53.050 -0.243 0.000 0.894 160 N CB 0.522 38.937 38.487 -0.121 0.000 1.173 160 N HN 0.637 nan 8.380 nan 0.000 0.487 161 W N 1.790 122.986 121.300 -0.174 0.000 2.251 161 W HA 0.156 4.816 4.660 -0.000 0.000 0.327 161 W C 0.289 176.636 176.519 -0.286 0.000 1.361 161 W CA -0.352 56.843 57.345 -0.250 0.000 1.234 161 W CB 0.749 30.036 29.460 -0.287 0.000 1.212 161 W HN 0.187 nan 8.180 nan 0.000 0.557 162 T N 5.207 119.700 114.554 -0.101 0.000 2.794 162 T HA 0.523 4.873 4.350 -0.000 0.000 0.280 162 T C -0.503 173.903 174.700 -0.491 0.000 0.987 162 T CA -0.613 61.266 62.100 -0.369 0.000 0.993 162 T CB 0.726 69.166 68.868 -0.713 0.000 0.939 162 T HN 0.055 nan 8.240 nan 0.000 0.449 163 L N 2.966 123.988 121.223 -0.335 0.000 2.330 163 L HA 0.749 5.088 4.340 -0.000 0.000 0.271 163 L C -0.644 176.012 176.870 -0.357 0.000 1.013 163 L CA -0.821 53.746 54.840 -0.454 0.000 0.816 163 L CB 1.988 43.615 42.059 -0.720 0.000 1.287 163 L HN 0.347 nan 8.230 nan 0.000 0.435 164 V N 2.111 121.781 119.914 -0.406 0.000 2.443 164 V HA 0.472 4.591 4.120 -0.000 0.000 0.293 164 V C -0.629 175.276 176.094 -0.315 0.000 1.021 164 V CA -0.544 61.669 62.300 -0.144 0.000 0.848 164 V CB 1.247 33.112 31.823 0.069 0.000 0.998 164 V HN 0.397 nan 8.190 nan 0.000 0.424 165 F N 2.302 122.267 119.950 0.025 0.000 2.509 165 F HA 0.610 5.137 4.527 -0.000 0.000 0.334 165 F C 1.133 176.917 175.800 -0.026 0.000 1.060 165 F CA -0.682 57.261 58.000 -0.095 0.000 0.997 165 F CB 0.690 39.594 39.000 -0.159 0.000 1.271 165 F HN 0.606 nan 8.300 nan 0.000 0.488 166 H N 0.213 119.463 119.070 0.300 0.000 2.692 166 H HA -0.157 4.399 4.556 -0.000 0.000 0.316 166 H C -0.677 174.737 175.328 0.143 0.000 1.176 166 H CA 0.082 56.243 56.048 0.189 0.000 1.142 166 H CB -1.664 28.196 29.762 0.163 0.000 1.475 166 H HN 0.364 nan 8.280 nan 0.000 0.423 167 L N 1.814 123.118 121.223 0.135 0.000 2.375 167 L HA 0.315 4.655 4.340 -0.000 0.000 0.271 167 L C -1.300 175.673 176.870 0.173 0.000 1.107 167 L CA -1.697 53.219 54.840 0.128 0.000 0.806 167 L CB 0.933 42.969 42.059 -0.038 0.000 1.146 167 L HN -0.004 nan 8.230 nan 0.000 0.447 168 P HA -0.004 nan 4.420 nan 0.000 0.272 168 P C 0.187 177.683 177.300 0.326 0.000 1.240 168 P CA -0.256 62.976 63.100 0.221 0.000 0.791 168 P CB 0.942 32.746 31.700 0.172 0.000 0.978 169 S N -0.082 115.747 115.700 0.216 0.000 2.423 169 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 169 S C 0.835 175.634 174.600 0.332 0.000 1.014 169 S CA 1.127 59.462 58.200 0.226 0.000 0.965 169 S CB -0.409 62.855 63.200 0.107 0.000 0.785 169 S HN 0.744 nan 8.310 nan 0.000 0.495 170 S N -0.129 115.669 115.700 0.163 0.000 2.541 170 S HA 0.732 5.202 4.470 -0.000 0.000 0.271 170 S C -1.557 172.771 174.600 -0.453 0.000 1.133 170 S CA -0.951 57.161 58.200 -0.146 0.000 0.876 170 S CB 2.023 65.182 63.200 -0.069 0.000 1.105 170 S HN 0.008 nan 8.310 nan 0.000 0.470 171 K N 1.015 120.858 120.400 -0.928 0.000 2.553 171 K HA 0.349 4.669 4.320 -0.000 0.000 0.250 171 K C -0.558 175.721 176.600 -0.535 0.000 0.953 171 K CA -0.437 55.368 56.287 -0.802 0.000 0.800 171 K CB 2.058 33.712 32.500 -1.409 0.000 1.243 171 K HN 0.719 nan 8.250 nan 0.000 0.435 172 D N 1.333 121.576 120.400 -0.262 0.000 2.103 172 D HA -0.126 4.514 4.640 -0.000 0.000 0.199 172 D C 0.242 176.490 176.300 -0.087 0.000 0.978 172 D CA 1.395 55.309 54.000 -0.142 0.000 0.829 172 D CB 0.572 41.325 40.800 -0.078 0.000 0.981 172 D HN 0.578 nan 8.370 nan 0.000 0.464 173 Q N -0.797 118.979 119.800 -0.041 0.000 2.268 173 Q HA 0.462 4.802 4.340 -0.000 0.000 0.266 173 Q C -1.630 174.468 176.000 0.162 0.000 1.006 173 Q CA -0.846 55.013 55.803 0.093 0.000 0.824 173 Q CB 1.475 30.289 28.738 0.128 0.000 1.306 173 Q HN -0.010 nan 8.270 nan 0.000 0.424 174 F N 1.574 121.542 119.950 0.031 0.000 2.539 174 F HA 0.428 4.955 4.527 -0.000 0.000 0.328 174 F C -0.935 174.868 175.800 0.005 0.000 1.148 174 F CA -0.612 57.409 58.000 0.034 0.000 0.940 174 F CB 1.797 40.843 39.000 0.078 0.000 1.194 174 F HN 0.780 nan 8.300 nan 0.000 0.438 175 E N 6.347 126.243 120.200 -0.506 0.000 2.194 175 E HA 0.383 4.733 4.350 -0.000 0.000 0.284 175 E C -1.823 174.226 176.600 -0.919 0.000 1.035 175 E CA -0.765 55.182 56.400 -0.755 0.000 0.836 175 E CB 1.194 30.595 29.700 -0.498 0.000 1.070 175 E HN 0.700 nan 8.360 nan 0.000 0.401 176 L N 6.138 126.877 121.223 -0.806 0.000 2.319 176 L HA 0.441 4.781 4.340 -0.000 0.000 0.281 176 L C -1.457 175.040 176.870 -0.622 0.000 1.005 176 L CA -0.225 54.225 54.840 -0.651 0.000 0.828 176 L CB 0.925 42.692 42.059 -0.485 0.000 1.227 176 L HN 0.696 nan 8.230 nan 0.000 0.415 177 c N 1.937 120.240 118.600 -0.495 0.000 3.235 177 c HA 0.857 5.427 4.570 -0.000 0.000 0.351 177 c C 1.136 175.010 174.090 -0.360 0.000 1.520 177 c CA 0.001 56.065 56.329 -0.442 0.000 1.474 177 c CB 1.451 43.754 42.510 -0.345 0.000 2.019 177 c HN 1.093 nan 8.230 nan 0.000 0.446 178 G N 0.460 109.040 108.800 -0.367 0.000 2.147 178 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.244 178 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.244 178 G C -0.209 174.364 174.900 -0.545 0.000 1.005 178 G CA 0.033 44.931 45.100 -0.336 0.000 0.713 178 G HN 0.675 nan 8.290 nan 0.000 0.515 179 L N 0.755 121.558 121.223 -0.700 0.000 2.387 179 L HA 0.428 4.768 4.340 -0.000 0.000 0.267 179 L C 1.098 177.735 176.870 -0.388 0.000 1.197 179 L CA -0.468 54.025 54.840 -0.579 0.000 1.070 179 L CB -0.051 41.418 42.059 -0.983 0.000 1.349 179 L HN 0.292 nan 8.230 nan 0.000 0.422 180 H N -0.865 118.279 119.070 0.123 0.000 2.652 180 H HA 0.109 4.665 4.556 -0.000 0.000 0.274 180 H C 1.401 176.816 175.328 0.144 0.000 1.021 180 H CA -0.066 56.055 56.048 0.121 0.000 1.187 180 H CB 0.585 30.383 29.762 0.060 0.000 1.505 180 H HN 0.507 nan 8.280 nan 0.000 0.530 181 Q N 0.433 120.408 119.800 0.290 0.000 2.435 181 Q HA 0.278 4.618 4.340 -0.000 0.000 0.207 181 Q C 0.118 176.123 176.000 0.008 0.000 0.956 181 Q CA 0.542 56.419 55.803 0.123 0.000 0.917 181 Q CB 0.677 29.454 28.738 0.065 0.000 0.997 181 Q HN 0.416 nan 8.270 nan 0.000 0.497 182 A N 0.034 122.876 122.820 0.036 0.000 2.566 182 A HA 0.337 4.657 4.320 -0.000 0.000 0.290 182 A C -2.409 175.213 177.584 0.062 0.000 1.071 182 A CA -0.951 51.058 52.037 -0.046 0.000 0.658 182 A CB 0.409 19.265 19.000 -0.239 0.000 1.285 182 A HN -0.116 nan 8.150 nan 0.000 0.427 183 P HA 0.156 nan 4.420 nan 0.000 0.231 183 P C -0.049 177.308 177.300 0.094 0.000 1.168 183 P CA 0.801 63.943 63.100 0.070 0.000 0.779 183 P CB 0.225 31.946 31.700 0.035 0.000 0.844 184 V N -0.184 119.760 119.914 0.051 0.000 2.808 184 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 184 V C -1.070 175.035 176.094 0.018 0.000 1.099 184 V CA -0.750 61.598 62.300 0.079 0.000 0.920 184 V CB 2.129 33.967 31.823 0.024 0.000 1.014 184 V HN -0.124 nan 8.190 nan 0.000 0.425 185 Y N 0.926 121.232 120.300 0.009 0.000 2.524 185 Y HA 0.675 5.225 4.550 -0.000 0.000 0.344 185 Y C 0.567 176.502 175.900 0.057 0.000 1.012 185 Y CA -0.583 57.535 58.100 0.031 0.000 1.068 185 Y CB 2.559 41.040 38.460 0.035 0.000 1.249 185 Y HN 0.563 nan 8.280 nan 0.000 0.468 186 T N 4.257 118.953 114.554 0.235 0.000 2.824 186 T HA 0.702 5.052 4.350 -0.000 0.000 0.280 186 T C -1.142 173.755 174.700 0.328 0.000 0.995 186 T CA -0.541 61.694 62.100 0.225 0.000 1.009 186 T CB 0.577 69.557 68.868 0.188 0.000 0.955 186 T HN 0.224 nan 8.240 nan 0.000 0.452 187 L N 2.839 124.190 121.223 0.215 0.000 2.388 187 L HA 0.638 4.978 4.340 -0.000 0.000 0.264 187 L C -0.104 176.787 176.870 0.035 0.000 0.998 187 L CA -0.617 54.315 54.840 0.152 0.000 0.817 187 L CB 2.165 44.303 42.059 0.131 0.000 1.338 187 L HN 0.578 nan 8.230 nan 0.000 0.414 188 Q N 2.011 121.760 119.800 -0.085 0.000 2.462 188 Q HA 0.805 5.145 4.340 -0.000 0.000 0.285 188 Q C -1.520 174.501 176.000 0.035 0.000 1.035 188 Q CA -0.767 55.000 55.803 -0.060 0.000 0.799 188 Q CB 3.572 32.191 28.738 -0.199 0.000 1.452 188 Q HN 0.628 nan 8.270 nan 0.000 0.404 189 M N 1.460 121.144 119.600 0.139 0.000 2.470 189 M HA 0.567 5.047 4.480 -0.000 0.000 0.285 189 M C -2.053 174.170 176.300 -0.129 0.000 1.213 189 M CA -0.457 54.842 55.300 -0.001 0.000 0.901 189 M CB 2.531 34.964 32.600 -0.279 0.000 1.718 189 M HN 0.748 nan 8.290 nan 0.000 0.469 190 R N 2.653 122.870 120.500 -0.471 0.000 2.808 190 R HA 0.889 5.229 4.340 -0.000 0.000 0.272 190 R C -2.060 174.103 176.300 -0.229 0.000 0.995 190 R CA -0.601 55.172 56.100 -0.546 0.000 0.917 190 R CB 1.750 31.299 30.300 -1.251 0.000 1.217 190 R HN 0.825 nan 8.270 nan 0.000 0.471 191 c N 1.327 119.925 118.600 -0.003 0.000 2.971 191 c HA 0.766 5.336 4.570 -0.000 0.000 0.310 191 c C -0.461 173.663 174.090 0.056 0.000 1.285 191 c CA -0.669 55.722 56.329 0.105 0.000 1.593 191 c CB 1.652 44.165 42.510 0.005 0.000 2.076 191 c HN 0.890 nan 8.230 nan 0.000 0.472 192 I N 0.460 120.889 120.570 -0.235 0.000 3.006 192 I HA 0.466 4.636 4.170 -0.000 0.000 0.306 192 I C -0.462 175.453 176.117 -0.337 0.000 1.250 192 I CA -0.627 60.378 61.300 -0.492 0.000 0.996 192 I CB 1.603 38.814 38.000 -1.314 0.000 1.261 192 I HN 0.733 nan 8.210 nan 0.000 0.442 193 R N 2.946 123.269 120.500 -0.294 0.000 2.489 193 R HA 0.153 4.493 4.340 -0.000 0.000 0.287 193 R C -0.518 175.659 176.300 -0.205 0.000 1.053 193 R CA 0.213 56.189 56.100 -0.205 0.000 1.036 193 R CB 0.796 30.986 30.300 -0.183 0.000 0.966 193 R HN 0.593 nan 8.270 nan 0.000 0.432 194 S N 1.963 117.584 115.700 -0.132 0.000 2.489 194 S HA 0.118 4.588 4.470 -0.000 0.000 0.277 194 S C 0.299 174.853 174.600 -0.076 0.000 1.230 194 S CA 0.193 58.334 58.200 -0.097 0.000 1.053 194 S CB 0.714 63.885 63.200 -0.049 0.000 0.955 194 S HN 0.822 nan 8.310 nan 0.000 0.488 195 S N 1.829 117.484 115.700 -0.075 0.000 2.981 195 S HA -0.183 4.287 4.470 -0.000 0.000 0.274 195 S C -0.098 174.467 174.600 -0.059 0.000 1.297 195 S CA 1.378 59.545 58.200 -0.055 0.000 1.266 195 S CB -1.849 61.332 63.200 -0.031 0.000 1.542 195 S HN 0.686 nan 8.310 nan 0.000 0.674 196 L N -0.089 121.083 121.223 -0.084 0.000 2.277 196 L HA 0.591 4.931 4.340 -0.000 0.000 0.254 196 L C -2.549 174.238 176.870 -0.138 0.000 1.044 196 L CA -2.715 52.077 54.840 -0.080 0.000 0.842 196 L CB 1.096 43.127 42.059 -0.047 0.000 1.422 196 L HN -0.230 nan 8.230 nan 0.000 0.422 197 P HA 0.330 nan 4.420 nan 0.000 0.267 197 P C -0.696 176.413 177.300 -0.318 0.000 1.205 197 P CA 0.035 62.996 63.100 -0.231 0.000 0.765 197 P CB 0.690 32.271 31.700 -0.199 0.000 0.828 198 G N 1.520 110.048 108.800 -0.453 0.000 2.411 198 G HA2 0.454 4.414 3.960 -0.000 0.000 0.295 198 G HA3 0.454 4.414 3.960 -0.000 0.000 0.295 198 G C -1.644 172.901 174.900 -0.592 0.000 1.542 198 G CA -0.652 44.138 45.100 -0.517 0.000 0.814 198 G HN 0.171 nan 8.290 nan 0.000 0.557 199 F N -0.396 119.461 119.950 -0.155 0.000 2.380 199 F HA 0.682 5.209 4.527 -0.000 0.000 0.321 199 F C 0.560 176.269 175.800 -0.151 0.000 1.103 199 F CA -0.578 57.346 58.000 -0.126 0.000 1.067 199 F CB 0.966 39.928 39.000 -0.063 0.000 1.265 199 F HN 0.492 nan 8.300 nan 0.000 0.517 200 W N 0.982 122.313 121.300 0.052 0.000 2.150 200 W HA 0.379 5.039 4.660 -0.000 0.000 0.341 200 W C 0.572 177.010 176.519 -0.135 0.000 1.276 200 W CA -0.217 57.064 57.345 -0.106 0.000 1.238 200 W CB 0.727 30.073 29.460 -0.191 0.000 1.128 200 W HN 0.547 nan 8.180 nan 0.000 0.581 201 S N 2.300 118.076 115.700 0.126 0.000 2.655 201 S HA 0.558 5.028 4.470 -0.000 0.000 0.265 201 S C -2.409 172.100 174.600 -0.151 0.000 1.240 201 S CA -1.317 56.851 58.200 -0.052 0.000 0.986 201 S CB 1.065 64.206 63.200 -0.097 0.000 0.985 201 S HN 0.146 nan 8.310 nan 0.000 0.562 202 P HA 0.268 nan 4.420 nan 0.000 0.274 202 P C -0.994 176.187 177.300 -0.198 0.000 1.246 202 P CA -0.586 62.418 63.100 -0.160 0.000 0.795 202 P CB 0.254 31.892 31.700 -0.104 0.000 1.006 203 W N 0.647 121.852 121.300 -0.159 0.000 2.218 203 W HA 0.225 4.885 4.660 -0.000 0.000 0.326 203 W C 0.915 177.345 176.519 -0.148 0.000 1.276 203 W CA 0.210 57.438 57.345 -0.196 0.000 1.210 203 W CB 0.101 29.409 29.460 -0.254 0.000 1.143 203 W HN 0.294 nan 8.180 nan 0.000 0.563 204 S N 4.036 119.797 115.700 0.103 0.000 2.576 204 S HA 0.224 4.694 4.470 -0.000 0.000 0.272 204 S C -2.080 172.555 174.600 0.059 0.000 1.352 204 S CA -1.355 56.872 58.200 0.046 0.000 1.021 204 S CB 0.285 63.503 63.200 0.030 0.000 0.887 204 S HN 0.261 nan 8.310 nan 0.000 0.542 205 P HA 0.144 nan 4.420 nan 0.000 0.265 205 P C 0.533 177.859 177.300 0.043 0.000 1.193 205 P CA 0.186 63.308 63.100 0.036 0.000 0.765 205 P CB -0.146 31.572 31.700 0.030 0.000 0.823 206 G N 3.890 112.716 108.800 0.044 0.000 2.265 206 G HA2 0.101 4.061 3.960 -0.000 0.000 0.240 206 G HA3 0.101 4.061 3.960 -0.000 0.000 0.240 206 G C -0.184 174.755 174.900 0.066 0.000 1.270 206 G CA -0.380 44.755 45.100 0.059 0.000 0.901 206 G HN 0.503 nan 8.290 nan 0.000 0.507 207 L N 2.233 123.503 121.223 0.079 0.000 2.307 207 L HA 0.324 4.664 4.340 -0.000 0.000 0.282 207 L C 0.268 177.196 176.870 0.096 0.000 1.051 207 L CA -0.437 54.453 54.840 0.083 0.000 0.804 207 L CB 1.475 43.588 42.059 0.091 0.000 1.197 207 L HN 0.532 nan 8.230 nan 0.000 0.431 208 Q N 5.546 125.396 119.800 0.084 0.000 2.425 208 Q HA 0.514 4.854 4.340 -0.000 0.000 0.254 208 Q C -1.302 174.751 176.000 0.087 0.000 1.032 208 Q CA -0.286 55.568 55.803 0.085 0.000 0.798 208 Q CB 1.977 30.750 28.738 0.059 0.000 1.210 208 Q HN 0.516 nan 8.270 nan 0.000 0.491 209 L N 1.816 123.104 121.223 0.108 0.000 2.342 209 L HA 0.603 4.943 4.340 -0.000 0.000 0.271 209 L C -0.083 176.852 176.870 0.108 0.000 1.008 209 L CA -0.932 53.967 54.840 0.098 0.000 0.818 209 L CB 1.923 44.035 42.059 0.088 0.000 1.296 209 L HN 0.372 nan 8.230 nan 0.000 0.427 210 R N 2.181 122.735 120.500 0.089 0.000 2.265 210 R HA 0.415 4.755 4.340 -0.000 0.000 0.319 210 R C -2.300 174.041 176.300 0.068 0.000 1.006 210 R CA -1.558 54.596 56.100 0.091 0.000 0.880 210 R CB 1.399 31.743 30.300 0.074 0.000 1.077 210 R HN 0.300 nan 8.270 nan 0.000 0.454 211 P HA 0.088 nan 4.420 nan 0.000 0.286 211 P C -0.319 176.996 177.300 0.026 0.000 1.293 211 P CA -0.359 62.724 63.100 -0.028 0.000 0.770 211 P CB 0.486 32.127 31.700 -0.099 0.000 1.206 212 T N 0.834 115.399 114.554 0.017 0.000 2.899 212 T HA 0.404 4.754 4.350 -0.000 0.000 0.295 212 T C 0.278 175.015 174.700 0.061 0.000 1.033 212 T CA 0.111 62.251 62.100 0.066 0.000 1.084 212 T CB -0.110 68.819 68.868 0.102 0.000 0.979 212 T HN 0.473 nan 8.240 nan 0.000 0.532 213 M N 0.000 119.640 119.600 0.066 0.000 2.572 213 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 213 M CA 0.000 55.337 55.300 0.061 0.000 0.988 213 M CB 0.000 32.642 32.600 0.070 0.000 1.302 213 M HN 0.000 nan 8.290 nan 0.000 0.411