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 2vit_1_C DATA FIRST_RESID 43 DATA SEQUENCE VQSSSTGKIc NNPHRILDGI DcTLIDALLG DPHcDVFQDE TWDLFVERSK DATA SEQUENCE AFSNcYPYDV PDYASLRSLV ASSGTLEFIT EGFTWTGVTQ NGGSNAcKRG DATA SEQUENCE PGSGFFSRLN WLIKSGSTYP VLDVTMPNND NFDKLYIWGI HHPSTNQEQT DATA SEQUENCE SLYVQASGRV TVSTRRSQQT IIPNIGSRPW VRGLSSRISI YWTIVKPGDV DATA SEQUENCE LVINSNGNLI APRGYFKMRT GKSSIMRSDA PIDTcISEcI TPDGSIPNDK DATA SEQUENCE PFQNVNKITY GAcPKYV 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 43 V HA 0.000 nan 4.120 nan 0.000 0.244 43 V C 0.000 176.138 176.094 0.073 0.000 1.182 43 V CA 0.000 62.353 62.300 0.088 0.000 1.235 43 V CB 0.000 31.850 31.823 0.045 0.000 1.184 44 Q N 2.427 122.280 119.800 0.088 0.000 2.294 44 Q HA 0.750 5.090 4.340 -0.000 0.000 0.257 44 Q C 0.290 176.334 176.000 0.073 0.000 0.955 44 Q CA 0.811 56.657 55.803 0.071 0.000 0.936 44 Q CB 1.499 30.280 28.738 0.072 0.000 1.188 44 Q HN 1.395 nan 8.270 nan 0.000 0.420 45 S N 1.490 117.225 115.700 0.058 0.000 2.794 45 S HA 0.507 4.977 4.470 -0.000 0.000 0.244 45 S C -1.007 173.622 174.600 0.049 0.000 1.045 45 S CA -0.251 57.983 58.200 0.057 0.000 1.114 45 S CB -0.347 62.880 63.200 0.045 0.000 1.085 45 S HN 0.566 nan 8.310 nan 0.000 0.488 46 S N -0.143 115.586 115.700 0.049 0.000 2.560 46 S HA 0.688 5.158 4.470 -0.000 0.000 0.283 46 S C -0.856 173.768 174.600 0.040 0.000 1.141 46 S CA -0.612 57.613 58.200 0.041 0.000 0.902 46 S CB 1.288 64.507 63.200 0.033 0.000 1.104 46 S HN 0.323 nan 8.310 nan 0.000 0.454 47 S N 0.981 116.703 115.700 0.037 0.000 2.638 47 S HA 0.650 5.120 4.470 -0.000 0.000 0.298 47 S C 1.386 176.004 174.600 0.029 0.000 1.111 47 S CA 0.056 58.277 58.200 0.035 0.000 1.027 47 S CB 1.059 64.279 63.200 0.035 0.000 1.064 47 S HN 0.940 nan 8.310 nan 0.000 0.525 48 T N 1.878 116.449 114.554 0.029 0.000 2.652 48 T HA 0.188 4.538 4.350 -0.000 0.000 0.267 48 T C 1.548 176.261 174.700 0.023 0.000 1.039 48 T CA 1.309 63.424 62.100 0.025 0.000 1.153 48 T CB -0.870 68.013 68.868 0.026 0.000 0.863 48 T HN 1.583 nan 8.240 nan 0.000 0.428 49 G N 0.739 109.554 108.800 0.024 0.000 2.367 49 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.181 49 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.181 49 G C -0.028 174.884 174.900 0.020 0.000 1.000 49 G CA -0.271 44.842 45.100 0.021 0.000 0.693 49 G HN 0.624 nan 8.290 nan 0.000 0.480 50 K N -0.106 120.308 120.400 0.022 0.000 2.258 50 K HA 0.816 5.136 4.320 -0.000 0.000 0.236 50 K C -0.548 176.069 176.600 0.029 0.000 1.008 50 K CA -0.925 55.375 56.287 0.022 0.000 0.869 50 K CB 2.132 34.645 32.500 0.020 0.000 1.171 50 K HN 0.082 nan 8.250 nan 0.000 0.447 51 I N 1.810 122.397 120.570 0.029 0.000 2.354 51 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 51 I C -0.543 175.602 176.117 0.048 0.000 1.007 51 I CA -0.839 60.485 61.300 0.041 0.000 1.167 51 I CB 1.216 39.233 38.000 0.028 0.000 1.320 51 I HN 0.582 nan 8.210 nan 0.000 0.458 52 c N 5.773 124.411 118.600 0.063 0.000 2.648 52 c HA -0.014 4.556 4.570 -0.000 0.000 0.415 52 c C 2.052 176.186 174.090 0.073 0.000 1.366 52 c CA -0.664 55.701 56.329 0.060 0.000 1.756 52 c CB -0.519 42.026 42.510 0.058 0.000 2.549 52 c HN 0.813 nan 8.230 nan 0.000 0.597 53 N N 2.949 121.680 118.700 0.052 0.000 2.443 53 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 53 N C 0.016 175.562 175.510 0.060 0.000 1.037 53 N CA 1.226 54.308 53.050 0.052 0.000 0.896 53 N CB -0.200 38.307 38.487 0.033 0.000 0.959 53 N HN 0.664 nan 8.380 nan 0.000 0.442 54 N N 0.104 118.834 118.700 0.049 0.000 2.272 54 N HA 0.280 5.020 4.740 -0.000 0.000 0.305 54 N C -2.284 173.229 175.510 0.005 0.000 1.103 54 N CA -1.252 51.812 53.050 0.023 0.000 0.791 54 N CB 3.036 41.525 38.487 0.004 0.000 1.356 54 N HN 0.024 nan 8.380 nan 0.000 0.486 55 P HA 0.154 nan 4.420 nan 0.000 0.275 55 P C -0.603 176.635 177.300 -0.104 0.000 1.310 55 P CA 0.237 63.262 63.100 -0.125 0.000 0.904 55 P CB 0.461 32.043 31.700 -0.197 0.000 1.381 56 H N 0.564 119.702 119.070 0.113 0.000 2.582 56 H HA 0.338 4.894 4.556 -0.000 0.000 0.345 56 H C 0.685 176.088 175.328 0.125 0.000 1.104 56 H CA -0.413 55.736 56.048 0.168 0.000 1.390 56 H CB 0.628 30.588 29.762 0.331 0.000 1.461 56 H HN -0.193 nan 8.280 nan 0.000 0.551 57 R N 3.144 123.787 120.500 0.238 0.000 2.387 57 R HA 0.121 4.461 4.340 -0.000 0.000 0.321 57 R C -1.114 175.292 176.300 0.175 0.000 1.174 57 R CA 0.142 56.342 56.100 0.167 0.000 1.002 57 R CB -0.832 29.554 30.300 0.142 0.000 1.028 57 R HN 0.588 nan 8.270 nan 0.000 0.482 58 I N 5.884 126.531 120.570 0.128 0.000 2.301 58 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 58 I C -0.573 175.546 176.117 0.004 0.000 1.046 58 I CA -0.905 60.433 61.300 0.063 0.000 1.282 58 I CB 1.065 39.094 38.000 0.048 0.000 1.409 58 I HN 0.479 nan 8.210 nan 0.000 0.484 59 L N 7.695 128.877 121.223 -0.068 0.000 2.265 59 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 59 L C -0.296 176.257 176.870 -0.529 0.000 1.033 59 L CA -0.073 54.641 54.840 -0.210 0.000 0.814 59 L CB 0.959 42.920 42.059 -0.164 0.000 1.203 59 L HN 0.401 nan 8.230 nan 0.000 0.423 60 D N 3.122 123.329 120.400 -0.322 0.000 2.295 60 D HA 0.271 4.911 4.640 -0.000 0.000 0.248 60 D C 0.993 177.078 176.300 -0.359 0.000 1.154 60 D CA 0.146 53.947 54.000 -0.332 0.000 0.857 60 D CB 1.932 42.655 40.800 -0.129 0.000 1.117 60 D HN 0.733 nan 8.370 nan 0.000 0.468 61 G N 4.115 112.519 108.800 -0.660 0.000 2.920 61 G HA2 0.024 3.984 3.960 -0.000 0.000 0.208 61 G HA3 0.024 3.984 3.960 -0.000 0.000 0.208 61 G C 1.351 176.216 174.900 -0.059 0.000 1.159 61 G CA 0.043 44.765 45.100 -0.631 0.000 0.784 61 G HN 0.608 nan 8.290 nan 0.000 0.535 62 I N 1.553 122.112 120.570 -0.019 0.000 4.907 62 I HA -0.327 3.843 4.170 -0.000 0.000 0.038 62 I C 1.365 177.510 176.117 0.047 0.000 0.635 62 I CA 2.142 63.472 61.300 0.049 0.000 0.207 62 I CB -1.683 36.386 38.000 0.114 0.000 0.321 62 I HN 0.480 nan 8.210 nan 0.000 0.150 63 D N 2.402 122.859 120.400 0.094 0.000 2.336 63 D HA 0.219 4.859 4.640 -0.000 0.000 0.228 63 D C 0.140 176.403 176.300 -0.062 0.000 1.120 63 D CA -0.062 54.000 54.000 0.103 0.000 0.839 63 D CB -0.373 40.602 40.800 0.292 0.000 0.932 63 D HN 0.403 nan 8.370 nan 0.000 0.509 64 c N 0.904 119.425 118.600 -0.132 0.000 2.417 64 c HA 0.720 5.290 4.570 -0.000 0.000 0.324 64 c C 0.736 174.715 174.090 -0.185 0.000 1.240 64 c CA -0.568 55.602 56.329 -0.265 0.000 1.632 64 c CB 1.162 43.477 42.510 -0.324 0.000 2.241 64 c HN 0.472 nan 8.230 nan 0.000 0.499 65 T N 0.625 115.095 114.554 -0.140 0.000 2.810 65 T HA 0.330 4.680 4.350 -0.000 0.000 0.277 65 T C 1.226 175.763 174.700 -0.272 0.000 0.973 65 T CA -0.620 61.413 62.100 -0.111 0.000 0.949 65 T CB 0.541 69.386 68.868 -0.039 0.000 1.075 65 T HN 0.576 nan 8.240 nan 0.000 0.537 66 L N 0.019 120.950 121.223 -0.485 0.000 1.961 66 L HA -0.049 4.291 4.340 -0.000 0.000 0.210 66 L C 2.645 179.212 176.870 -0.506 0.000 1.072 66 L CA 1.330 55.678 54.840 -0.820 0.000 0.749 66 L CB -0.489 40.918 42.059 -1.087 0.000 0.889 66 L HN 0.632 nan 8.230 nan 0.000 0.432 67 I N 0.142 120.459 120.570 -0.421 0.000 2.229 67 I HA -0.381 3.789 4.170 -0.000 0.000 0.250 67 I C 2.135 178.085 176.117 -0.278 0.000 1.096 67 I CA 1.657 62.735 61.300 -0.372 0.000 1.358 67 I CB -1.375 36.398 38.000 -0.377 0.000 1.047 67 I HN 0.421 nan 8.210 nan 0.000 0.422 68 D N 0.842 121.135 120.400 -0.178 0.000 2.117 68 D HA -0.054 4.586 4.640 -0.000 0.000 0.198 68 D C 2.297 178.511 176.300 -0.143 0.000 0.982 68 D CA 1.529 55.454 54.000 -0.125 0.000 0.828 68 D CB 0.040 40.818 40.800 -0.037 0.000 0.967 68 D HN 0.340 nan 8.370 nan 0.000 0.464 69 A N 0.625 123.332 122.820 -0.189 0.000 1.930 69 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 69 A C 2.138 179.669 177.584 -0.089 0.000 1.175 69 A CA 0.854 52.824 52.037 -0.112 0.000 0.627 69 A CB -0.580 18.291 19.000 -0.216 0.000 0.815 69 A HN 0.233 nan 8.150 nan 0.000 0.443 70 L N -0.195 120.904 121.223 -0.205 0.000 1.976 70 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 70 L C 2.308 179.102 176.870 -0.127 0.000 1.071 70 L CA 1.870 56.578 54.840 -0.221 0.000 0.746 70 L CB -0.568 41.235 42.059 -0.426 0.000 0.890 70 L HN 0.381 nan 8.230 nan 0.000 0.432 71 L N -0.094 120.977 121.223 -0.254 0.000 2.131 71 L HA 0.060 4.400 4.340 -0.000 0.000 0.210 71 L C 1.162 177.960 176.870 -0.120 0.000 1.092 71 L CA 0.827 55.473 54.840 -0.323 0.000 0.759 71 L CB -0.867 40.701 42.059 -0.817 0.000 0.903 71 L HN 0.608 nan 8.230 nan 0.000 0.435 72 G N 0.673 109.448 108.800 -0.042 0.000 2.842 72 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.242 72 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.242 72 G C -0.401 174.601 174.900 0.169 0.000 1.135 72 G CA -0.402 44.738 45.100 0.065 0.000 1.048 72 G HN 0.216 nan 8.290 nan 0.000 0.530 73 D N 0.816 121.313 120.400 0.162 0.000 2.390 73 D HA 0.247 4.887 4.640 -0.000 0.000 0.249 73 D C -0.230 176.173 176.300 0.172 0.000 1.144 73 D CA -1.536 52.591 54.000 0.212 0.000 0.880 73 D CB 1.305 42.244 40.800 0.232 0.000 1.182 73 D HN 0.111 nan 8.370 nan 0.000 0.451 74 P HA -0.224 nan 4.420 nan 0.000 0.220 74 P C 0.964 178.369 177.300 0.175 0.000 1.155 74 P CA 1.520 64.694 63.100 0.123 0.000 0.880 74 P CB -0.126 31.626 31.700 0.087 0.000 0.790 75 H N -2.196 116.891 119.070 0.029 0.000 2.543 75 H HA 0.163 4.719 4.556 0.000 0.000 0.269 75 H C 0.176 175.539 175.328 0.059 0.000 1.005 75 H CA 0.320 56.387 56.048 0.033 0.000 1.146 75 H CB -1.102 28.674 29.762 0.024 0.000 1.353 75 H HN 0.158 nan 8.280 nan 0.000 0.595 76 c N 0.407 118.979 118.600 -0.046 0.000 3.115 76 c HA 0.184 4.754 4.570 -0.000 0.000 0.277 76 c C 1.392 175.545 174.090 0.106 0.000 1.460 76 c CA -0.620 55.743 56.329 0.057 0.000 1.789 76 c CB 0.037 42.566 42.510 0.031 0.000 2.674 76 c HN 0.340 nan 8.230 nan 0.000 0.582 77 D N 2.118 122.547 120.400 0.048 0.000 2.263 77 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 77 D C 2.189 178.484 176.300 -0.008 0.000 0.971 77 D CA 1.259 55.283 54.000 0.040 0.000 0.867 77 D CB 0.072 40.896 40.800 0.040 0.000 0.929 77 D HN 0.469 nan 8.370 nan 0.000 0.492 78 V N -1.584 118.263 119.914 -0.113 0.000 2.626 78 V HA -0.145 3.975 4.120 -0.000 0.000 0.252 78 V C 1.805 177.712 176.094 -0.312 0.000 1.067 78 V CA 1.044 63.190 62.300 -0.257 0.000 1.081 78 V CB -1.072 30.485 31.823 -0.444 0.000 0.686 78 V HN -0.025 nan 8.190 nan 0.000 0.468 79 F N 0.535 120.489 119.950 0.006 0.000 2.811 79 F HA 0.220 4.747 4.527 -0.000 0.000 0.301 79 F C 1.535 177.386 175.800 0.086 0.000 1.151 79 F CA -0.337 57.687 58.000 0.039 0.000 1.412 79 F CB -0.686 38.331 39.000 0.028 0.000 1.113 79 F HN 0.207 nan 8.300 nan 0.000 0.579 80 Q N 1.049 120.956 119.800 0.178 0.000 2.283 80 Q HA -0.114 4.226 4.340 -0.000 0.000 0.301 80 Q C 0.295 176.403 176.000 0.181 0.000 1.063 80 Q CA 0.569 56.476 55.803 0.174 0.000 0.952 80 Q CB 0.191 28.997 28.738 0.113 0.000 1.166 80 Q HN 0.239 nan 8.270 nan 0.000 0.381 81 D N 0.656 121.190 120.400 0.224 0.000 3.070 81 D HA -0.183 4.457 4.640 -0.000 0.000 0.220 81 D C -0.057 176.370 176.300 0.212 0.000 1.176 81 D CA 1.431 55.553 54.000 0.203 0.000 0.924 81 D CB -0.532 40.349 40.800 0.136 0.000 1.124 81 D HN 0.603 nan 8.370 nan 0.000 0.411 82 E N -0.459 119.907 120.200 0.277 0.000 2.428 82 E HA 0.423 4.773 4.350 -0.000 0.000 0.257 82 E C -0.071 176.768 176.600 0.398 0.000 1.197 82 E CA 0.348 56.940 56.400 0.320 0.000 0.974 82 E CB 0.675 30.614 29.700 0.397 0.000 0.976 82 E HN 0.014 nan 8.360 nan 0.000 0.463 83 T N 1.619 116.407 114.554 0.389 0.000 2.894 83 T HA 0.663 5.013 4.350 -0.000 0.000 0.309 83 T C -1.888 173.024 174.700 0.353 0.000 1.208 83 T CA -0.413 61.828 62.100 0.236 0.000 1.016 83 T CB 0.261 69.159 68.868 0.051 0.000 1.192 83 T HN 0.566 nan 8.240 nan 0.000 0.491 84 W N 1.893 123.233 121.300 0.066 0.000 2.937 84 W HA 0.674 5.334 4.660 0.000 0.000 0.360 84 W C -0.737 175.793 176.519 0.019 0.000 1.215 84 W CA -0.714 56.660 57.345 0.048 0.000 1.183 84 W CB 0.183 29.683 29.460 0.067 0.000 1.458 84 W HN 0.388 nan 8.180 nan 0.000 0.574 85 D N 0.192 120.664 120.400 0.121 0.000 2.525 85 D HA 0.150 4.790 4.640 -0.000 0.000 0.248 85 D C -0.528 175.690 176.300 -0.136 0.000 1.000 85 D CA 0.738 54.740 54.000 0.005 0.000 0.923 85 D CB 0.875 41.789 40.800 0.190 0.000 1.101 85 D HN 0.202 nan 8.370 nan 0.000 0.493 86 L N 0.401 121.634 121.223 0.017 0.000 2.438 86 L HA 0.450 4.790 4.340 -0.000 0.000 0.270 86 L C -1.921 174.997 176.870 0.080 0.000 0.972 86 L CA -0.860 53.891 54.840 -0.149 0.000 0.831 86 L CB 2.045 43.804 42.059 -0.500 0.000 1.273 86 L HN -0.226 nan 8.230 nan 0.000 0.405 87 F N 6.068 125.879 119.950 -0.232 0.000 2.375 87 F HA 0.644 5.171 4.527 -0.000 0.000 0.361 87 F C -0.866 174.728 175.800 -0.344 0.000 1.117 87 F CA -0.724 56.951 58.000 -0.542 0.000 1.037 87 F CB 1.300 39.583 39.000 -1.196 0.000 1.192 87 F HN 0.227 nan 8.300 nan 0.000 0.452 88 V N 6.112 125.862 119.914 -0.274 0.000 2.406 88 V HA 0.231 4.351 4.120 -0.000 0.000 0.272 88 V C -0.109 175.896 176.094 -0.149 0.000 1.043 88 V CA -0.621 61.593 62.300 -0.144 0.000 0.915 88 V CB 0.953 32.683 31.823 -0.155 0.000 0.988 88 V HN 0.642 nan 8.190 nan 0.000 0.466 89 E N 5.109 125.323 120.200 0.024 0.000 2.174 89 E HA 0.427 4.777 4.350 -0.000 0.000 0.282 89 E C -0.324 176.269 176.600 -0.011 0.000 0.992 89 E CA -0.802 55.622 56.400 0.039 0.000 0.803 89 E CB 1.451 31.193 29.700 0.071 0.000 1.090 89 E HN 0.470 nan 8.360 nan 0.000 0.396 90 R N 1.181 121.668 120.500 -0.020 0.000 2.517 90 R HA 0.276 4.616 4.340 -0.000 0.000 0.250 90 R C 1.051 177.363 176.300 0.019 0.000 1.213 90 R CA -0.531 55.566 56.100 -0.004 0.000 1.146 90 R CB 0.036 30.337 30.300 0.001 0.000 1.279 90 R HN 0.401 nan 8.270 nan 0.000 0.597 91 S N 0.654 116.371 115.700 0.028 0.000 2.404 91 S HA -0.032 4.438 4.470 -0.000 0.000 0.223 91 S C 1.558 176.202 174.600 0.073 0.000 1.040 91 S CA 0.808 59.032 58.200 0.039 0.000 0.957 91 S CB -0.008 63.209 63.200 0.029 0.000 0.826 91 S HN 0.392 nan 8.310 nan 0.000 0.491 92 K N 2.240 122.694 120.400 0.090 0.000 2.090 92 K HA -0.151 4.169 4.320 -0.000 0.000 0.218 92 K C 0.847 177.600 176.600 0.255 0.000 1.055 92 K CA 1.094 57.474 56.287 0.154 0.000 0.941 92 K CB -0.723 31.873 32.500 0.160 0.000 0.722 92 K HN 0.406 nan 8.250 nan 0.000 0.458 93 A N 1.588 124.521 122.820 0.188 0.000 2.517 93 A HA -0.017 4.303 4.320 -0.000 0.000 0.286 93 A C -0.025 177.696 177.584 0.228 0.000 0.908 93 A CA 0.935 53.059 52.037 0.146 0.000 1.089 93 A CB -1.171 17.865 19.000 0.059 0.000 0.754 93 A HN 0.368 nan 8.150 nan 0.000 0.410 94 F N 0.915 120.963 119.950 0.163 0.000 2.596 94 F HA 0.721 5.248 4.527 0.000 0.000 0.311 94 F C 0.034 175.943 175.800 0.183 0.000 1.116 94 F CA -0.827 57.245 58.000 0.122 0.000 0.957 94 F CB 0.641 39.677 39.000 0.061 0.000 1.250 94 F HN 0.325 nan 8.300 nan 0.000 0.444 95 S N 1.484 117.269 115.700 0.141 0.000 2.626 95 S HA 0.368 4.838 4.470 -0.000 0.000 0.257 95 S C -0.254 174.437 174.600 0.151 0.000 1.288 95 S CA -0.465 57.825 58.200 0.150 0.000 0.980 95 S CB 0.522 63.898 63.200 0.293 0.000 0.975 95 S HN 0.820 nan 8.310 nan 0.000 0.577 96 N N -0.818 117.950 118.700 0.114 0.000 2.861 96 N HA 0.231 4.971 4.740 -0.000 0.000 0.203 96 N C -1.198 174.334 175.510 0.037 0.000 1.339 96 N CA -0.025 53.079 53.050 0.090 0.000 1.208 96 N CB 0.191 38.700 38.487 0.038 0.000 1.579 96 N HN 0.610 nan 8.380 nan 0.000 0.583 97 c N -0.190 118.437 118.600 0.045 0.000 3.276 97 c HA 0.462 5.032 4.570 -0.000 0.000 0.370 97 c C -0.917 173.139 174.090 -0.057 0.000 1.624 97 c CA -0.796 55.466 56.329 -0.112 0.000 1.179 97 c CB -0.081 42.225 42.510 -0.340 0.000 1.909 97 c HN 0.421 nan 8.230 nan 0.000 0.434 98 Y N 2.919 123.005 120.300 -0.358 0.000 2.865 98 Y HA 0.178 4.728 4.550 -0.000 0.000 0.338 98 Y C -1.864 174.160 175.900 0.208 0.000 1.269 98 Y CA 0.102 58.141 58.100 -0.102 0.000 1.585 98 Y CB 0.248 38.563 38.460 -0.242 0.000 1.224 98 Y HN 0.401 nan 8.280 nan 0.000 0.554 99 P HA -0.041 nan 4.420 nan 0.000 0.256 99 P C -1.596 175.971 177.300 0.446 0.000 1.173 99 P CA 0.869 64.097 63.100 0.213 0.000 0.768 99 P CB -0.182 31.535 31.700 0.028 0.000 0.758 100 Y N 1.023 121.462 120.300 0.232 0.000 2.615 100 Y HA 0.746 5.296 4.550 -0.000 0.000 0.341 100 Y C -1.301 174.674 175.900 0.126 0.000 1.089 100 Y CA -2.035 56.193 58.100 0.214 0.000 1.049 100 Y CB 1.286 39.865 38.460 0.198 0.000 1.296 100 Y HN 0.346 nan 8.280 nan 0.000 0.470 101 D N -0.182 120.193 120.400 -0.041 0.000 2.819 101 D HA 0.561 5.201 4.640 -0.000 0.000 0.232 101 D C -1.815 174.494 176.300 0.014 0.000 1.160 101 D CA -0.818 53.092 54.000 -0.150 0.000 0.858 101 D CB 2.337 43.087 40.800 -0.082 0.000 1.610 101 D HN 0.499 nan 8.370 nan 0.000 0.481 102 V N 2.408 122.338 119.914 0.028 0.000 2.304 102 V HA 0.455 4.575 4.120 -0.000 0.000 0.278 102 V C -2.129 173.969 176.094 0.008 0.000 1.018 102 V CA -1.334 61.003 62.300 0.062 0.000 0.814 102 V CB 0.975 32.910 31.823 0.187 0.000 1.021 102 V HN 0.615 nan 8.190 nan 0.000 0.440 103 P HA 0.249 nan 4.420 nan 0.000 0.280 103 P C -0.034 177.204 177.300 -0.103 0.000 1.244 103 P CA 0.352 63.376 63.100 -0.127 0.000 0.784 103 P CB 0.998 32.569 31.700 -0.215 0.000 0.913 104 D N 1.112 121.510 120.400 -0.005 0.000 2.914 104 D HA -0.254 4.386 4.640 -0.000 0.000 0.226 104 D C 0.028 176.413 176.300 0.141 0.000 1.112 104 D CA 0.500 54.536 54.000 0.061 0.000 0.778 104 D CB -1.947 38.862 40.800 0.015 0.000 1.095 104 D HN 0.383 nan 8.370 nan 0.000 0.436 105 Y N 0.617 120.905 120.300 -0.020 0.000 2.060 105 Y HA 0.005 4.555 4.550 -0.000 0.000 0.276 105 Y C 2.393 178.265 175.900 -0.046 0.000 1.127 105 Y CA 2.730 60.807 58.100 -0.039 0.000 1.104 105 Y CB -0.894 37.526 38.460 -0.065 0.000 0.983 105 Y HN 0.181 nan 8.280 nan 0.000 0.483 106 A N -1.005 122.043 122.820 0.380 0.000 2.084 106 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 106 A C 2.462 180.083 177.584 0.060 0.000 1.161 106 A CA 2.174 54.341 52.037 0.217 0.000 0.653 106 A CB -1.231 17.849 19.000 0.134 0.000 0.802 106 A HN 0.560 nan 8.150 nan 0.000 0.457 107 S N -1.029 114.710 115.700 0.066 0.000 2.371 107 S HA -0.003 4.467 4.470 -0.000 0.000 0.221 107 S C 1.923 176.501 174.600 -0.037 0.000 1.036 107 S CA 0.881 59.119 58.200 0.063 0.000 0.965 107 S CB -0.343 62.951 63.200 0.157 0.000 0.845 107 S HN 0.504 nan 8.310 nan 0.000 0.475 108 L N 2.187 123.359 121.223 -0.085 0.000 2.093 108 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 108 L C 2.579 179.161 176.870 -0.480 0.000 1.085 108 L CA 1.862 56.424 54.840 -0.463 0.000 0.755 108 L CB -1.029 40.758 42.059 -0.455 0.000 0.904 108 L HN 0.459 nan 8.230 nan 0.000 0.435 109 R N 0.231 120.486 120.500 -0.408 0.000 2.073 109 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 109 R C 2.455 178.589 176.300 -0.276 0.000 1.134 109 R CA 2.204 58.059 56.100 -0.409 0.000 0.952 109 R CB -0.347 29.746 30.300 -0.344 0.000 0.850 109 R HN 0.606 nan 8.270 nan 0.000 0.433 110 S N 0.877 116.469 115.700 -0.180 0.000 2.368 110 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 110 S C 2.174 176.694 174.600 -0.134 0.000 1.029 110 S CA 1.123 59.252 58.200 -0.118 0.000 0.988 110 S CB -0.638 62.528 63.200 -0.058 0.000 0.838 110 S HN 0.481 nan 8.310 nan 0.000 0.462 111 L N 1.078 122.182 121.223 -0.198 0.000 2.042 111 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 111 L C 2.476 179.218 176.870 -0.213 0.000 1.076 111 L CA 1.411 56.121 54.840 -0.217 0.000 0.749 111 L CB -0.325 41.520 42.059 -0.357 0.000 0.893 111 L HN 0.257 nan 8.230 nan 0.000 0.432 112 V N -0.107 119.645 119.914 -0.269 0.000 2.323 112 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 112 V C 2.784 178.863 176.094 -0.025 0.000 1.041 112 V CA 1.493 63.670 62.300 -0.204 0.000 1.025 112 V CB -0.779 30.852 31.823 -0.320 0.000 0.656 112 V HN 0.586 nan 8.190 nan 0.000 0.451 113 A N -0.115 122.683 122.820 -0.038 0.000 1.917 113 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 113 A C 2.475 180.163 177.584 0.174 0.000 1.182 113 A CA 2.551 54.669 52.037 0.136 0.000 0.633 113 A CB -0.742 18.241 19.000 -0.028 0.000 0.819 113 A HN 0.534 nan 8.150 nan 0.000 0.448 114 S N -0.620 115.091 115.700 0.020 0.000 2.355 114 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 114 S C 2.259 176.804 174.600 -0.091 0.000 1.031 114 S CA 1.370 59.558 58.200 -0.019 0.000 0.993 114 S CB -0.480 62.703 63.200 -0.027 0.000 0.859 114 S HN 0.665 nan 8.310 nan 0.000 0.453 115 S N 0.315 115.947 115.700 -0.113 0.000 2.440 115 S HA -0.058 4.412 4.470 -0.000 0.000 0.240 115 S C 1.711 176.099 174.600 -0.353 0.000 1.014 115 S CA 1.356 59.456 58.200 -0.166 0.000 0.980 115 S CB -0.937 62.191 63.200 -0.120 0.000 0.775 115 S HN 0.849 nan 8.310 nan 0.000 0.499 116 G N 0.111 108.560 108.800 -0.585 0.000 2.216 116 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.269 116 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.269 116 G C 0.314 174.208 174.900 -1.676 0.000 0.981 116 G CA 1.092 45.279 45.100 -1.522 0.000 0.658 116 G HN 0.805 nan 8.290 nan 0.000 0.539 117 T N -1.257 112.803 114.554 -0.823 0.000 2.908 117 T HA 0.632 4.982 4.350 -0.000 0.000 0.290 117 T C 0.060 174.759 174.700 -0.003 0.000 1.034 117 T CA -0.566 61.321 62.100 -0.356 0.000 1.010 117 T CB 1.363 70.145 68.868 -0.143 0.000 1.068 117 T HN 0.381 nan 8.240 nan 0.000 0.481 118 L N 2.873 124.254 121.223 0.264 0.000 3.168 118 L HA 0.464 4.804 4.340 -0.000 0.000 0.277 118 L C 0.606 177.739 176.870 0.438 0.000 1.245 118 L CA 0.086 55.167 54.840 0.403 0.000 1.035 118 L CB 0.025 42.359 42.059 0.459 0.000 1.399 118 L HN 0.755 nan 8.230 nan 0.000 0.580 119 E N 0.648 121.029 120.200 0.302 0.000 2.341 119 E HA -0.095 4.255 4.350 -0.000 0.000 0.256 119 E C -0.727 175.988 176.600 0.192 0.000 1.125 119 E CA -0.028 56.499 56.400 0.210 0.000 0.939 119 E CB 0.133 29.890 29.700 0.097 0.000 0.991 119 E HN 0.159 nan 8.360 nan 0.000 0.458 120 F N 5.730 125.648 119.950 -0.054 0.000 2.379 120 F HA 0.372 4.899 4.527 0.000 0.000 0.332 120 F C -0.445 175.143 175.800 -0.353 0.000 1.096 120 F CA -0.975 56.790 58.000 -0.391 0.000 1.105 120 F CB 0.753 39.494 39.000 -0.431 0.000 1.189 120 F HN 0.297 nan 8.300 nan 0.000 0.515 121 I N 5.033 124.679 120.570 -1.540 0.000 2.448 121 I HA 0.134 4.304 4.170 -0.000 0.000 0.281 121 I C -0.056 175.307 176.117 -1.257 0.000 1.027 121 I CA -0.382 60.197 61.300 -1.202 0.000 1.111 121 I CB 0.977 38.095 38.000 -1.470 0.000 1.236 121 I HN 0.524 nan 8.210 nan 0.000 0.452 122 T N 6.029 120.237 114.554 -0.577 0.000 2.903 122 T HA 0.207 4.557 4.350 -0.000 0.000 0.314 122 T C 0.278 174.870 174.700 -0.181 0.000 1.078 122 T CA 0.037 62.020 62.100 -0.194 0.000 1.114 122 T CB 1.096 70.002 68.868 0.064 0.000 0.987 122 T HN 0.482 nan 8.240 nan 0.000 0.548 123 E N -0.377 119.818 120.200 -0.009 0.000 2.416 123 E HA 0.466 4.816 4.350 -0.000 0.000 0.273 123 E C 0.046 176.612 176.600 -0.056 0.000 0.935 123 E CA -1.020 55.346 56.400 -0.056 0.000 0.784 123 E CB 1.669 31.321 29.700 -0.079 0.000 1.301 123 E HN 0.688 nan 8.360 nan 0.000 0.454 124 G N 1.672 110.365 108.800 -0.178 0.000 3.316 124 G HA2 0.182 4.142 3.960 -0.000 0.000 0.255 124 G HA3 0.182 4.142 3.960 -0.000 0.000 0.255 124 G C -0.484 174.243 174.900 -0.289 0.000 0.880 124 G CA -0.118 44.883 45.100 -0.164 0.000 1.956 124 G HN 0.165 nan 8.290 nan 0.000 0.634 125 F N 1.250 121.119 119.950 -0.134 0.000 2.518 125 F HA 0.268 4.795 4.527 -0.000 0.000 0.359 125 F C 1.261 176.709 175.800 -0.586 0.000 1.118 125 F CA 0.219 57.964 58.000 -0.425 0.000 1.287 125 F CB 1.285 40.026 39.000 -0.430 0.000 1.132 125 F HN 0.126 nan 8.300 nan 0.000 0.587 126 T N 0.726 114.937 114.554 -0.572 0.000 2.963 126 T HA 0.293 4.643 4.350 -0.000 0.000 0.343 126 T C -1.109 173.335 174.700 -0.427 0.000 1.146 126 T CA -0.605 61.255 62.100 -0.399 0.000 1.016 126 T CB -0.292 68.438 68.868 -0.229 0.000 1.046 126 T HN 0.436 nan 8.240 nan 0.000 0.496 127 W N 2.894 124.234 121.300 0.067 0.000 2.288 127 W HA 0.424 5.084 4.660 -0.000 0.000 0.325 127 W C 0.184 176.694 176.519 -0.015 0.000 1.019 127 W CA -1.032 56.324 57.345 0.019 0.000 1.403 127 W CB 0.580 30.044 29.460 0.007 0.000 1.226 127 W HN 0.520 nan 8.180 nan 0.000 0.391 128 T N 0.079 114.719 114.554 0.143 0.000 2.756 128 T HA 0.637 4.987 4.350 -0.000 0.000 0.290 128 T C 0.799 175.521 174.700 0.038 0.000 0.985 128 T CA -0.049 62.091 62.100 0.067 0.000 0.955 128 T CB 1.491 70.376 68.868 0.028 0.000 0.930 128 T HN 0.846 nan 8.240 nan 0.000 0.451 129 G N 1.810 110.613 108.800 0.005 0.000 2.229 129 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.189 129 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.189 129 G C -0.071 174.757 174.900 -0.119 0.000 1.000 129 G CA -0.088 44.987 45.100 -0.042 0.000 0.663 129 G HN 1.620 nan 8.290 nan 0.000 0.493 130 V N -2.078 117.759 119.914 -0.128 0.000 3.074 130 V HA 0.927 5.047 4.120 -0.000 0.000 0.314 130 V C 0.081 176.101 176.094 -0.122 0.000 1.117 130 V CA -0.490 61.670 62.300 -0.233 0.000 1.014 130 V CB 1.696 33.255 31.823 -0.439 0.000 1.057 130 V HN 0.251 nan 8.190 nan 0.000 0.438 131 T N 3.141 117.612 114.554 -0.140 0.000 2.743 131 T HA 0.414 4.764 4.350 -0.000 0.000 0.293 131 T C 0.064 174.695 174.700 -0.115 0.000 0.945 131 T CA -0.166 61.871 62.100 -0.105 0.000 1.030 131 T CB 0.788 69.580 68.868 -0.128 0.000 0.912 131 T HN 0.837 nan 8.240 nan 0.000 0.483 132 Q N 2.009 121.775 119.800 -0.057 0.000 2.214 132 Q HA 0.331 4.671 4.340 -0.000 0.000 0.168 132 Q C 0.532 176.494 176.000 -0.064 0.000 1.047 132 Q CA -1.037 54.738 55.803 -0.046 0.000 1.102 132 Q CB 0.305 29.080 28.738 0.061 0.000 1.458 132 Q HN 0.570 nan 8.270 nan 0.000 0.561 133 N N -0.402 118.288 118.700 -0.017 0.000 2.678 133 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 133 N C -0.031 175.440 175.510 -0.064 0.000 1.119 133 N CA 0.788 53.834 53.050 -0.006 0.000 0.718 133 N CB -1.452 37.047 38.487 0.021 0.000 1.060 133 N HN 0.746 nan 8.380 nan 0.000 0.552 134 G N -0.675 108.029 108.800 -0.161 0.000 2.647 134 G HA2 0.417 4.377 3.960 -0.000 0.000 0.234 134 G HA3 0.417 4.377 3.960 -0.000 0.000 0.234 134 G C 0.677 175.535 174.900 -0.070 0.000 1.252 134 G CA 0.521 45.419 45.100 -0.337 0.000 0.846 134 G HN 0.485 nan 8.290 nan 0.000 0.589 135 G N -1.589 107.202 108.800 -0.015 0.000 2.600 135 G HA2 0.677 4.637 3.960 -0.000 0.000 0.293 135 G HA3 0.677 4.637 3.960 -0.000 0.000 0.293 135 G C -1.094 174.037 174.900 0.386 0.000 1.408 135 G CA 0.529 45.808 45.100 0.299 0.000 0.782 135 G HN 1.419 nan 8.290 nan 0.000 0.482 136 S N -1.689 114.268 115.700 0.428 0.000 2.625 136 S HA 0.414 4.884 4.470 -0.000 0.000 0.271 136 S C 0.211 174.943 174.600 0.221 0.000 1.161 136 S CA -0.549 57.873 58.200 0.369 0.000 0.820 136 S CB 1.610 65.167 63.200 0.594 0.000 1.137 136 S HN 0.476 nan 8.310 nan 0.000 0.470 137 N N 0.883 119.680 118.700 0.162 0.000 2.459 137 N HA 0.002 4.742 4.740 -0.000 0.000 0.181 137 N C 1.394 176.946 175.510 0.070 0.000 1.046 137 N CA 0.970 54.076 53.050 0.093 0.000 0.904 137 N CB -0.100 38.426 38.487 0.065 0.000 0.964 137 N HN 0.643 nan 8.380 nan 0.000 0.444 138 A N -0.497 122.371 122.820 0.079 0.000 2.238 138 A HA 0.033 4.353 4.320 -0.000 0.000 0.208 138 A C 1.253 178.845 177.584 0.013 0.000 1.177 138 A CA 0.227 52.276 52.037 0.020 0.000 0.804 138 A CB -0.124 18.844 19.000 -0.054 0.000 0.823 138 A HN 0.360 nan 8.150 nan 0.000 0.482 139 c N 0.883 119.508 118.600 0.042 0.000 3.236 139 c HA 0.350 4.920 4.570 -0.000 0.000 0.208 139 c C 0.122 174.231 174.090 0.032 0.000 1.879 139 c CA -1.060 55.263 56.329 -0.010 0.000 1.262 139 c CB -1.600 40.845 42.510 -0.108 0.000 2.186 139 c HN 0.458 nan 8.230 nan 0.000 0.552 140 K N 1.816 122.241 120.400 0.042 0.000 2.469 140 K HA 0.232 4.552 4.320 -0.000 0.000 0.274 140 K C 0.115 176.743 176.600 0.047 0.000 0.983 140 K CA 0.632 56.949 56.287 0.049 0.000 0.974 140 K CB 0.455 32.978 32.500 0.040 0.000 0.913 140 K HN 0.510 nan 8.250 nan 0.000 0.493 141 R N 0.440 120.972 120.500 0.053 0.000 2.548 141 R HA 0.228 4.568 4.340 -0.000 0.000 0.280 141 R C 0.052 176.380 176.300 0.046 0.000 1.061 141 R CA 0.295 56.426 56.100 0.052 0.000 0.915 141 R CB 1.850 32.187 30.300 0.062 0.000 1.210 141 R HN 0.934 nan 8.270 nan 0.000 0.442 142 G N 4.574 113.399 108.800 0.041 0.000 2.565 142 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.295 142 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.295 142 G C -0.965 173.953 174.900 0.030 0.000 1.165 142 G CA 0.258 45.378 45.100 0.035 0.000 0.977 142 G HN 0.550 nan 8.290 nan 0.000 0.546 143 P HA 0.320 nan 4.420 nan 0.000 0.230 143 P C 0.959 178.273 177.300 0.025 0.000 1.168 143 P CA 2.436 65.550 63.100 0.023 0.000 0.793 143 P CB 0.479 32.191 31.700 0.020 0.000 0.851 144 G N -0.518 108.301 108.800 0.031 0.000 2.791 144 G HA2 0.227 4.187 3.960 -0.000 0.000 0.158 144 G HA3 0.227 4.187 3.960 -0.000 0.000 0.158 144 G C -1.214 173.716 174.900 0.050 0.000 1.193 144 G CA -0.303 44.818 45.100 0.035 0.000 1.032 144 G HN -0.040 nan 8.290 nan 0.000 0.557 145 S N 0.117 115.852 115.700 0.057 0.000 2.715 145 S HA 0.405 4.875 4.470 -0.000 0.000 0.318 145 S C 0.569 175.232 174.600 0.106 0.000 1.242 145 S CA 0.672 58.925 58.200 0.088 0.000 1.044 145 S CB 0.222 63.470 63.200 0.079 0.000 0.760 145 S HN 1.282 nan 8.310 nan 0.000 0.501 146 G N 0.754 109.638 108.800 0.141 0.000 2.866 146 G HA2 0.816 4.776 3.960 -0.000 0.000 0.289 146 G HA3 0.816 4.776 3.960 -0.000 0.000 0.289 146 G C -1.496 173.551 174.900 0.246 0.000 1.396 146 G CA -0.630 44.561 45.100 0.152 0.000 0.848 146 G HN 0.526 nan 8.290 nan 0.000 0.515 147 F N -1.999 117.930 119.950 -0.035 0.000 3.122 147 F HA 0.619 5.146 4.527 -0.000 0.000 0.325 147 F C -1.414 174.280 175.800 -0.175 0.000 1.162 147 F CA -1.518 56.383 58.000 -0.165 0.000 0.876 147 F CB 0.858 39.855 39.000 -0.006 0.000 1.429 147 F HN 0.408 nan 8.300 nan 0.000 0.484 148 F N 2.306 122.022 119.950 -0.391 0.000 2.543 148 F HA 0.170 4.697 4.527 0.000 0.000 0.375 148 F C 1.665 177.487 175.800 0.037 0.000 1.075 148 F CA 0.643 58.518 58.000 -0.208 0.000 1.225 148 F CB 0.434 39.216 39.000 -0.364 0.000 1.099 148 F HN 0.445 nan 8.300 nan 0.000 0.561 149 S N 2.122 117.924 115.700 0.170 0.000 2.383 149 S HA -0.236 4.234 4.470 -0.000 0.000 0.229 149 S C 1.796 176.409 174.600 0.023 0.000 1.030 149 S CA 0.964 59.223 58.200 0.099 0.000 1.002 149 S CB -0.227 63.001 63.200 0.048 0.000 0.829 149 S HN 0.582 nan 8.310 nan 0.000 0.467 150 R N 0.727 121.201 120.500 -0.044 0.000 2.319 150 R HA 0.511 4.851 4.340 -0.000 0.000 0.204 150 R C -0.292 175.995 176.300 -0.022 0.000 0.954 150 R CA 0.059 56.007 56.100 -0.252 0.000 1.066 150 R CB -0.476 29.585 30.300 -0.397 0.000 0.991 150 R HN 0.472 nan 8.270 nan 0.000 0.486 151 L N -0.723 120.610 121.223 0.184 0.000 2.333 151 L HA 0.452 4.792 4.340 -0.000 0.000 0.263 151 L C -0.618 176.432 176.870 0.301 0.000 1.014 151 L CA -1.136 53.879 54.840 0.293 0.000 0.820 151 L CB 1.904 44.222 42.059 0.433 0.000 1.352 151 L HN -0.100 nan 8.230 nan 0.000 0.421 152 N N 0.979 119.796 118.700 0.196 0.000 2.531 152 N HA 0.159 4.899 4.740 -0.000 0.000 0.268 152 N C -1.541 173.962 175.510 -0.011 0.000 1.023 152 N CA -0.503 52.606 53.050 0.099 0.000 0.896 152 N CB 1.047 39.609 38.487 0.125 0.000 1.233 152 N HN 0.420 nan 8.380 nan 0.000 0.512 153 W N 6.788 127.873 121.300 -0.359 0.000 2.419 153 W HA 0.341 5.001 4.660 0.000 0.000 0.312 153 W C -0.977 175.361 176.519 -0.302 0.000 1.323 153 W CA -0.901 56.170 57.345 -0.457 0.000 1.293 153 W CB -0.086 28.890 29.460 -0.807 0.000 1.324 153 W HN 0.405 nan 8.180 nan 0.000 0.512 154 L N 8.720 130.017 121.223 0.123 0.000 2.360 154 L HA 0.615 4.955 4.340 -0.000 0.000 0.271 154 L C 0.410 177.352 176.870 0.120 0.000 1.057 154 L CA -1.073 53.734 54.840 -0.054 0.000 0.803 154 L CB 1.447 43.366 42.059 -0.234 0.000 1.207 154 L HN 0.463 nan 8.230 nan 0.000 0.445 155 I N -0.218 120.347 120.570 -0.009 0.000 3.263 155 I HA 0.367 4.537 4.170 -0.000 0.000 0.314 155 I C -0.814 175.311 176.117 0.014 0.000 1.269 155 I CA -1.069 60.289 61.300 0.097 0.000 0.942 155 I CB 2.381 40.199 38.000 -0.303 0.000 1.305 155 I HN 0.691 nan 8.210 nan 0.000 0.474 156 K N 1.856 122.334 120.400 0.131 0.000 2.402 156 K HA 0.090 4.410 4.320 -0.000 0.000 0.265 156 K C -0.274 176.282 176.600 -0.074 0.000 0.978 156 K CA -0.060 56.254 56.287 0.044 0.000 0.913 156 K CB 0.397 32.966 32.500 0.116 0.000 0.954 156 K HN 0.502 nan 8.250 nan 0.000 0.511 157 S N 1.248 116.903 115.700 -0.075 0.000 2.406 157 S HA 0.433 4.903 4.470 -0.000 0.000 0.224 157 S C 0.383 174.960 174.600 -0.037 0.000 1.426 157 S CA 0.280 58.439 58.200 -0.068 0.000 1.179 157 S CB -0.565 62.591 63.200 -0.074 0.000 1.042 157 S HN 1.127 nan 8.310 nan 0.000 0.479 158 G N 3.901 112.680 108.800 -0.035 0.000 2.556 158 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.283 158 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.283 158 G C 1.086 175.983 174.900 -0.006 0.000 1.177 158 G CA 0.346 45.433 45.100 -0.022 0.000 0.978 158 G HN 1.207 nan 8.290 nan 0.000 0.554 159 S N 0.496 116.197 115.700 0.001 0.000 2.420 159 S HA 0.167 4.637 4.470 -0.000 0.000 0.237 159 S C 1.208 175.826 174.600 0.031 0.000 1.023 159 S CA 2.471 60.679 58.200 0.013 0.000 0.991 159 S CB -0.603 62.604 63.200 0.011 0.000 0.792 159 S HN 1.931 nan 8.310 nan 0.000 0.488 160 T N -2.070 112.505 114.554 0.035 0.000 2.787 160 T HA 0.566 4.916 4.350 -0.000 0.000 0.297 160 T C -1.699 173.058 174.700 0.095 0.000 1.221 160 T CA -0.789 61.354 62.100 0.072 0.000 1.006 160 T CB 1.544 70.448 68.868 0.060 0.000 1.328 160 T HN 0.018 nan 8.240 nan 0.000 0.509 161 Y N 2.771 123.091 120.300 0.034 0.000 2.426 161 Y HA 0.504 5.054 4.550 -0.000 0.000 0.325 161 Y C -2.577 173.346 175.900 0.039 0.000 0.989 161 Y CA -2.308 55.819 58.100 0.046 0.000 1.284 161 Y CB 1.468 39.975 38.460 0.077 0.000 1.104 161 Y HN 0.549 nan 8.280 nan 0.000 0.481 162 P HA 0.077 nan 4.420 nan 0.000 0.274 162 P C -0.618 176.807 177.300 0.208 0.000 1.260 162 P CA -0.186 62.985 63.100 0.117 0.000 0.793 162 P CB 1.578 33.298 31.700 0.035 0.000 1.048 163 V N 2.092 122.090 119.914 0.141 0.000 2.326 163 V HA -0.008 4.112 4.120 -0.000 0.000 0.249 163 V C 0.886 177.054 176.094 0.124 0.000 1.114 163 V CA -0.225 62.155 62.300 0.133 0.000 1.028 163 V CB -0.745 31.124 31.823 0.076 0.000 1.170 163 V HN 0.349 nan 8.190 nan 0.000 0.494 164 L N 4.253 125.580 121.223 0.174 0.000 2.506 164 L HA 0.217 4.557 4.340 -0.000 0.000 0.281 164 L C 0.508 177.465 176.870 0.144 0.000 1.228 164 L CA 0.863 55.813 54.840 0.184 0.000 0.850 164 L CB 0.128 42.334 42.059 0.245 0.000 1.110 164 L HN 0.726 nan 8.230 nan 0.000 0.496 165 D N 1.167 121.653 120.400 0.143 0.000 3.361 165 D HA 0.187 4.827 4.640 -0.000 0.000 0.246 165 D C -0.715 175.621 176.300 0.060 0.000 1.395 165 D CA -0.231 53.819 54.000 0.083 0.000 0.839 165 D CB 0.376 41.203 40.800 0.044 0.000 1.469 165 D HN 0.217 nan 8.370 nan 0.000 0.636 166 V N -0.626 119.339 119.914 0.085 0.000 3.214 166 V HA 0.908 5.028 4.120 -0.000 0.000 0.306 166 V C 0.184 176.282 176.094 0.006 0.000 1.078 166 V CA -0.097 62.199 62.300 -0.006 0.000 1.077 166 V CB 1.656 33.389 31.823 -0.151 0.000 1.121 166 V HN 0.344 nan 8.190 nan 0.000 0.468 167 T N 3.012 117.553 114.554 -0.022 0.000 2.993 167 T HA 0.644 4.994 4.350 -0.000 0.000 0.312 167 T C -1.141 173.522 174.700 -0.062 0.000 1.115 167 T CA -0.537 61.546 62.100 -0.028 0.000 1.027 167 T CB 1.331 70.174 68.868 -0.041 0.000 1.116 167 T HN 1.257 nan 8.240 nan 0.000 0.464 168 M N 7.158 126.723 119.600 -0.058 0.000 2.165 168 M HA 0.568 5.048 4.480 -0.000 0.000 0.283 168 M C -2.805 173.458 176.300 -0.062 0.000 0.978 168 M CA -1.628 53.601 55.300 -0.119 0.000 0.948 168 M CB 2.437 34.916 32.600 -0.203 0.000 1.599 168 M HN 0.324 nan 8.290 nan 0.000 0.450 169 P HA 0.218 nan 4.420 nan 0.000 0.285 169 P C -1.276 175.998 177.300 -0.044 0.000 1.259 169 P CA -0.228 62.845 63.100 -0.045 0.000 0.794 169 P CB 0.790 32.458 31.700 -0.053 0.000 0.940 170 N N 3.026 121.695 118.700 -0.051 0.000 2.602 170 N HA 0.083 4.823 4.740 -0.000 0.000 0.238 170 N C 0.270 175.701 175.510 -0.132 0.000 1.084 170 N CA -0.102 52.876 53.050 -0.120 0.000 0.952 170 N CB -0.722 37.677 38.487 -0.147 0.000 1.244 170 N HN 0.235 nan 8.380 nan 0.000 0.512 171 N N 1.407 120.036 118.700 -0.119 0.000 2.424 171 N HA -0.012 4.728 4.740 -0.000 0.000 0.178 171 N C -0.394 175.057 175.510 -0.099 0.000 1.060 171 N CA 0.062 53.060 53.050 -0.086 0.000 0.901 171 N CB 0.262 38.717 38.487 -0.053 0.000 0.979 171 N HN 0.579 nan 8.380 nan 0.000 0.451 172 D N 0.627 120.921 120.400 -0.177 0.000 2.349 172 D HA -0.032 4.608 4.640 -0.000 0.000 0.239 172 D C 0.679 176.904 176.300 -0.124 0.000 1.315 172 D CA 0.309 54.216 54.000 -0.155 0.000 0.937 172 D CB 0.296 40.870 40.800 -0.377 0.000 1.133 172 D HN 0.285 nan 8.370 nan 0.000 0.489 173 N N 0.333 119.081 118.700 0.080 0.000 2.321 173 N HA 0.138 4.878 4.740 -0.000 0.000 0.242 173 N C -1.125 174.527 175.510 0.236 0.000 1.141 173 N CA -0.446 52.678 53.050 0.123 0.000 0.864 173 N CB -0.367 38.202 38.487 0.137 0.000 1.100 173 N HN 0.340 nan 8.380 nan 0.000 0.510 174 F N -2.524 117.388 119.950 -0.063 0.000 2.668 174 F HA 0.561 5.088 4.527 -0.000 0.000 0.309 174 F C -0.798 174.944 175.800 -0.097 0.000 1.117 174 F CA -1.583 56.377 58.000 -0.067 0.000 0.951 174 F CB 0.599 39.561 39.000 -0.063 0.000 1.323 174 F HN -0.336 nan 8.300 nan 0.000 0.451 175 D N 1.601 121.984 120.400 -0.030 0.000 2.362 175 D HA 0.266 4.906 4.640 -0.000 0.000 0.242 175 D C -0.713 175.469 176.300 -0.198 0.000 1.132 175 D CA 0.067 54.000 54.000 -0.111 0.000 0.907 175 D CB 1.224 42.032 40.800 0.014 0.000 1.195 175 D HN 0.517 nan 8.370 nan 0.000 0.429 176 K N 0.733 120.998 120.400 -0.225 0.000 2.270 176 K HA 0.403 4.723 4.320 -0.000 0.000 0.255 176 K C -0.782 175.804 176.600 -0.023 0.000 0.936 176 K CA -0.954 55.150 56.287 -0.306 0.000 0.809 176 K CB 1.933 34.118 32.500 -0.525 0.000 1.131 176 K HN 0.102 nan 8.250 nan 0.000 0.427 177 L N 4.246 125.505 121.223 0.060 0.000 2.435 177 L HA 0.339 4.679 4.340 -0.000 0.000 0.253 177 L C -1.483 175.583 176.870 0.327 0.000 1.087 177 L CA -0.321 54.650 54.840 0.217 0.000 0.950 177 L CB -0.241 41.919 42.059 0.167 0.000 1.304 177 L HN 0.446 nan 8.230 nan 0.000 0.453 178 Y N 3.805 124.368 120.300 0.438 0.000 2.379 178 Y HA 0.415 4.965 4.550 -0.000 0.000 0.337 178 Y C 0.550 176.778 175.900 0.546 0.000 1.238 178 Y CA 0.169 58.579 58.100 0.518 0.000 1.405 178 Y CB 0.869 39.621 38.460 0.486 0.000 1.310 178 Y HN 0.362 nan 8.280 nan 0.000 0.569 179 I N 3.368 124.359 120.570 0.702 0.000 2.499 179 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 179 I C -1.019 175.379 176.117 0.469 0.000 1.048 179 I CA -0.592 60.980 61.300 0.452 0.000 1.062 179 I CB 1.355 39.543 38.000 0.314 0.000 1.238 179 I HN 0.721 nan 8.210 nan 0.000 0.426 180 W N 4.674 126.130 121.300 0.259 0.000 3.429 180 W HA 0.891 5.551 4.660 -0.000 0.000 0.355 180 W C -0.740 175.877 176.519 0.163 0.000 1.131 180 W CA -1.386 56.061 57.345 0.171 0.000 1.031 180 W CB 0.829 30.360 29.460 0.118 0.000 1.534 180 W HN 0.579 nan 8.180 nan 0.000 0.605 181 G N 0.173 109.213 108.800 0.400 0.000 2.623 181 G HA2 0.552 4.512 3.960 -0.000 0.000 0.290 181 G HA3 0.552 4.512 3.960 -0.000 0.000 0.290 181 G C -2.559 172.500 174.900 0.265 0.000 1.437 181 G CA -0.835 44.398 45.100 0.222 0.000 0.798 181 G HN 0.632 nan 8.290 nan 0.000 0.488 182 I N -0.495 120.163 120.570 0.146 0.000 2.569 182 I HA 0.606 4.776 4.170 -0.000 0.000 0.296 182 I C -0.571 175.475 176.117 -0.118 0.000 1.028 182 I CA -0.959 60.334 61.300 -0.011 0.000 1.082 182 I CB 2.074 40.035 38.000 -0.065 0.000 1.264 182 I HN 0.663 nan 8.210 nan 0.000 0.429 183 H N 6.283 125.169 119.070 -0.306 0.000 2.458 183 H HA 0.418 4.974 4.556 -0.000 0.000 0.330 183 H C -1.139 173.979 175.328 -0.351 0.000 1.111 183 H CA -0.667 55.233 56.048 -0.246 0.000 1.245 183 H CB 0.844 30.554 29.762 -0.086 0.000 1.456 183 H HN 0.591 nan 8.280 nan 0.000 0.488 184 H N 6.409 125.276 119.070 -0.337 0.000 2.697 184 H HA 0.193 4.749 4.556 -0.000 0.000 0.270 184 H C -2.331 172.795 175.328 -0.335 0.000 1.188 184 H CA -1.892 54.020 56.048 -0.227 0.000 1.322 184 H CB 1.081 30.803 29.762 -0.066 0.000 1.405 184 H HN 0.537 nan 8.280 nan 0.000 0.502 185 P HA -0.026 nan 4.420 nan 0.000 0.270 185 P C 0.786 178.122 177.300 0.060 0.000 1.223 185 P CA -0.171 62.915 63.100 -0.022 0.000 0.785 185 P CB 1.146 32.931 31.700 0.141 0.000 0.923 186 S N -0.586 115.171 115.700 0.095 0.000 2.605 186 S HA 0.163 4.633 4.470 -0.000 0.000 0.217 186 S C 0.280 174.917 174.600 0.062 0.000 0.958 186 S CA -0.016 58.225 58.200 0.068 0.000 0.919 186 S CB -0.590 62.648 63.200 0.063 0.000 0.780 186 S HN 0.555 nan 8.310 nan 0.000 0.507 187 T N 1.030 115.631 114.554 0.078 0.000 2.889 187 T HA 0.344 4.694 4.350 -0.000 0.000 0.315 187 T C 0.184 174.925 174.700 0.068 0.000 1.291 187 T CA -0.862 61.278 62.100 0.066 0.000 1.028 187 T CB 1.541 70.453 68.868 0.074 0.000 1.235 187 T HN 0.017 nan 8.240 nan 0.000 0.491 188 N N 0.022 118.755 118.700 0.054 0.000 2.396 188 N HA -0.109 4.631 4.740 -0.000 0.000 0.180 188 N C 1.566 177.106 175.510 0.051 0.000 1.028 188 N CA 0.910 53.991 53.050 0.052 0.000 0.893 188 N CB 0.235 38.746 38.487 0.040 0.000 0.967 188 N HN 0.500 nan 8.380 nan 0.000 0.440 189 Q N 1.450 121.279 119.800 0.049 0.000 1.990 189 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 189 Q C 1.841 177.866 176.000 0.041 0.000 0.980 189 Q CA 1.566 57.394 55.803 0.041 0.000 0.832 189 Q CB -0.259 28.506 28.738 0.044 0.000 0.897 189 Q HN 0.328 nan 8.270 nan 0.000 0.427 190 E N -0.661 119.577 120.200 0.063 0.000 2.058 190 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 190 E C 1.939 178.563 176.600 0.040 0.000 0.997 190 E CA 1.411 57.853 56.400 0.071 0.000 0.801 190 E CB -0.100 29.683 29.700 0.138 0.000 0.746 190 E HN 0.295 nan 8.360 nan 0.000 0.450 191 Q N 0.441 120.292 119.800 0.085 0.000 2.062 191 Q HA -0.197 4.143 4.340 -0.000 0.000 0.209 191 Q C 2.162 178.196 176.000 0.058 0.000 0.996 191 Q CA 3.252 59.132 55.803 0.128 0.000 0.859 191 Q CB -0.912 27.906 28.738 0.132 0.000 0.920 191 Q HN 0.485 nan 8.270 nan 0.000 0.415 192 T N -2.800 111.777 114.554 0.037 0.000 2.904 192 T HA 0.003 4.353 4.350 -0.000 0.000 0.267 192 T C 2.054 176.742 174.700 -0.020 0.000 1.059 192 T CA 1.124 63.237 62.100 0.021 0.000 1.137 192 T CB -0.465 68.420 68.868 0.028 0.000 0.879 192 T HN 0.195 nan 8.240 nan 0.000 0.467 193 S N 2.133 117.808 115.700 -0.043 0.000 2.353 193 S HA 0.034 4.504 4.470 -0.000 0.000 0.222 193 S C 1.980 176.500 174.600 -0.134 0.000 1.035 193 S CA 1.406 59.566 58.200 -0.066 0.000 1.025 193 S CB -0.551 62.614 63.200 -0.058 0.000 0.902 193 S HN 0.446 nan 8.310 nan 0.000 0.440 194 L N -0.778 120.286 121.223 -0.265 0.000 2.034 194 L HA 0.011 4.351 4.340 -0.000 0.000 0.203 194 L C 1.675 178.303 176.870 -0.403 0.000 1.074 194 L CA 1.172 55.717 54.840 -0.492 0.000 0.748 194 L CB -0.511 41.015 42.059 -0.889 0.000 0.905 194 L HN 0.329 nan 8.230 nan 0.000 0.439 195 Y N -1.865 118.479 120.300 0.072 0.000 2.507 195 Y HA 0.348 4.898 4.550 0.000 0.000 0.254 195 Y C 1.464 177.372 175.900 0.013 0.000 1.171 195 Y CA -0.537 57.575 58.100 0.020 0.000 1.238 195 Y CB -0.282 38.049 38.460 -0.214 0.000 1.148 195 Y HN -0.162 nan 8.280 nan 0.000 0.525 196 V N -1.822 118.154 119.914 0.103 0.000 0.620 196 V HA -0.495 3.625 4.120 -0.000 0.000 0.092 196 V C 0.872 177.007 176.094 0.069 0.000 1.598 196 V CA 1.834 64.185 62.300 0.085 0.000 3.316 196 V CB -1.341 30.552 31.823 0.116 0.000 0.589 196 V HN 0.391 nan 8.190 nan 0.000 0.601 197 Q N -0.010 119.826 119.800 0.060 0.000 2.348 197 Q HA 0.382 4.722 4.340 -0.000 0.000 0.331 197 Q C 1.033 177.057 176.000 0.039 0.000 1.099 197 Q CA 0.975 56.795 55.803 0.030 0.000 1.021 197 Q CB 0.329 29.056 28.738 -0.018 0.000 1.166 197 Q HN 0.794 nan 8.270 nan 0.000 0.393 198 A N 1.897 124.735 122.820 0.030 0.000 2.172 198 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 198 A C 0.460 178.064 177.584 0.033 0.000 1.154 198 A CA 0.986 53.044 52.037 0.034 0.000 0.701 198 A CB 0.402 19.417 19.000 0.026 0.000 0.789 198 A HN 0.407 nan 8.150 nan 0.000 0.465 199 S N -2.127 113.583 115.700 0.017 0.000 2.584 199 S HA 0.499 4.969 4.470 -0.000 0.000 0.282 199 S C 0.090 174.668 174.600 -0.037 0.000 1.138 199 S CA -0.264 57.939 58.200 0.005 0.000 0.987 199 S CB 0.535 63.739 63.200 0.006 0.000 1.137 199 S HN 0.757 nan 8.310 nan 0.000 0.457 200 G N 2.053 110.808 108.800 -0.074 0.000 2.525 200 G HA2 0.779 4.739 3.960 -0.000 0.000 0.287 200 G HA3 0.779 4.739 3.960 -0.000 0.000 0.287 200 G C -0.553 174.266 174.900 -0.134 0.000 1.350 200 G CA -0.452 44.551 45.100 -0.162 0.000 1.039 200 G HN 0.746 nan 8.290 nan 0.000 0.513 201 R N -1.987 118.414 120.500 -0.166 0.000 2.644 201 R HA 0.425 4.765 4.340 -0.000 0.000 0.257 201 R C -2.327 173.886 176.300 -0.146 0.000 1.082 201 R CA -0.477 55.548 56.100 -0.124 0.000 0.927 201 R CB 1.790 32.037 30.300 -0.089 0.000 1.258 201 R HN 0.434 nan 8.270 nan 0.000 0.459 202 V N 2.641 122.472 119.914 -0.138 0.000 2.483 202 V HA 0.468 4.588 4.120 -0.000 0.000 0.297 202 V C -0.581 175.388 176.094 -0.209 0.000 1.027 202 V CA -0.597 61.594 62.300 -0.181 0.000 0.855 202 V CB 2.054 33.779 31.823 -0.164 0.000 0.995 202 V HN 0.787 nan 8.190 nan 0.000 0.424 203 T N 4.345 118.758 114.554 -0.235 0.000 2.815 203 T HA 0.486 4.836 4.350 -0.000 0.000 0.289 203 T C -0.398 174.110 174.700 -0.321 0.000 1.000 203 T CA -0.294 61.675 62.100 -0.219 0.000 0.958 203 T CB 1.404 70.194 68.868 -0.130 0.000 0.944 203 T HN 0.333 nan 8.240 nan 0.000 0.442 204 V N 4.595 124.269 119.914 -0.401 0.000 2.250 204 V HA 0.393 4.513 4.120 -0.000 0.000 0.268 204 V C 0.251 176.226 176.094 -0.197 0.000 1.043 204 V CA -0.748 61.272 62.300 -0.467 0.000 0.814 204 V CB 0.532 31.771 31.823 -0.975 0.000 1.072 204 V HN 0.996 nan 8.190 nan 0.000 0.451 205 S N 2.547 118.165 115.700 -0.137 0.000 2.593 205 S HA 0.882 5.352 4.470 -0.000 0.000 0.297 205 S C 0.079 174.654 174.600 -0.042 0.000 1.112 205 S CA -0.356 57.806 58.200 -0.063 0.000 1.043 205 S CB 2.270 65.438 63.200 -0.052 0.000 1.054 205 S HN 0.737 nan 8.310 nan 0.000 0.516 206 T N -0.937 113.611 114.554 -0.009 0.000 2.762 206 T HA 0.509 4.859 4.350 -0.000 0.000 0.272 206 T C 0.774 175.475 174.700 0.002 0.000 0.982 206 T CA -1.045 61.057 62.100 0.004 0.000 1.013 206 T CB 1.017 69.907 68.868 0.037 0.000 1.309 206 T HN 0.520 nan 8.240 nan 0.000 0.572 207 R N -0.066 120.437 120.500 0.006 0.000 2.189 207 R HA 0.087 4.427 4.340 -0.000 0.000 0.218 207 R C 2.158 178.462 176.300 0.007 0.000 1.074 207 R CA 0.740 56.841 56.100 0.002 0.000 0.991 207 R CB 0.062 30.363 30.300 0.001 0.000 0.883 207 R HN 0.501 nan 8.270 nan 0.000 0.457 208 R N -0.977 119.532 120.500 0.015 0.000 2.344 208 R HA 0.158 4.498 4.340 -0.000 0.000 0.209 208 R C 1.092 177.402 176.300 0.017 0.000 0.886 208 R CA 0.293 56.403 56.100 0.016 0.000 1.040 208 R CB 0.264 30.578 30.300 0.022 0.000 1.114 208 R HN 0.032 nan 8.270 nan 0.000 0.547 209 S N 0.188 115.901 115.700 0.021 0.000 2.713 209 S HA 0.482 4.952 4.470 -0.000 0.000 0.296 209 S C -0.202 174.405 174.600 0.011 0.000 1.114 209 S CA -0.570 57.643 58.200 0.021 0.000 0.997 209 S CB 2.098 65.320 63.200 0.037 0.000 1.249 209 S HN 0.089 nan 8.310 nan 0.000 0.534 210 Q N 0.722 120.530 119.800 0.014 0.000 3.335 210 Q HA 0.112 4.452 4.340 -0.000 0.000 0.185 210 Q C -1.959 174.047 176.000 0.010 0.000 0.811 210 Q CA 0.171 55.974 55.803 0.000 0.000 1.205 210 Q CB 0.962 29.696 28.738 -0.007 0.000 1.580 210 Q HN 0.843 nan 8.270 nan 0.000 0.587 211 Q N 0.976 120.793 119.800 0.028 0.000 2.303 211 Q HA 0.514 4.854 4.340 -0.000 0.000 0.257 211 Q C -0.448 175.547 176.000 -0.007 0.000 0.941 211 Q CA -0.013 55.825 55.803 0.058 0.000 0.931 211 Q CB 1.546 30.406 28.738 0.204 0.000 1.215 211 Q HN 0.154 nan 8.270 nan 0.000 0.437 212 T N 3.665 118.209 114.554 -0.017 0.000 3.064 212 T HA 0.445 4.795 4.350 -0.000 0.000 0.367 212 T C -0.578 174.097 174.700 -0.041 0.000 1.202 212 T CA -0.498 61.574 62.100 -0.047 0.000 1.133 212 T CB 0.010 68.856 68.868 -0.037 0.000 1.074 212 T HN 0.284 nan 8.240 nan 0.000 0.519 213 I N 3.887 124.415 120.570 -0.069 0.000 2.437 213 I HA 0.582 4.752 4.170 -0.000 0.000 0.298 213 I C -0.030 176.059 176.117 -0.046 0.000 0.984 213 I CA -1.175 60.080 61.300 -0.075 0.000 1.214 213 I CB 1.275 39.145 38.000 -0.216 0.000 1.365 213 I HN 0.545 nan 8.210 nan 0.000 0.469 214 I N 5.066 125.635 120.570 -0.001 0.000 2.474 214 I HA 0.717 4.887 4.170 -0.000 0.000 0.294 214 I C -2.556 173.604 176.117 0.071 0.000 1.005 214 I CA -2.156 59.144 61.300 -0.000 0.000 1.113 214 I CB 1.428 39.425 38.000 -0.005 0.000 1.289 214 I HN 0.324 nan 8.210 nan 0.000 0.436 215 P HA 0.036 nan 4.420 nan 0.000 0.269 215 P C -1.133 176.323 177.300 0.261 0.000 1.211 215 P CA 0.010 63.188 63.100 0.130 0.000 0.781 215 P CB 0.457 32.126 31.700 -0.052 0.000 0.877 216 N N 1.029 120.039 118.700 0.516 0.000 2.576 216 N HA 0.329 5.069 4.740 -0.000 0.000 0.269 216 N C -0.822 174.761 175.510 0.121 0.000 1.058 216 N CA -0.574 52.565 53.050 0.149 0.000 0.860 216 N CB -0.098 38.343 38.487 -0.077 0.000 1.249 216 N HN 0.138 nan 8.380 nan 0.000 0.525 217 I N 2.342 122.964 120.570 0.087 0.000 2.634 217 I HA 0.544 4.714 4.170 -0.000 0.000 0.284 217 I C 1.309 177.441 176.117 0.025 0.000 1.124 217 I CA 0.554 61.892 61.300 0.064 0.000 1.417 217 I CB 0.835 38.870 38.000 0.058 0.000 1.396 217 I HN 0.653 nan 8.210 nan 0.000 0.571 218 G N 2.877 111.688 108.800 0.018 0.000 2.340 218 G HA2 0.275 4.235 3.960 -0.000 0.000 0.300 218 G HA3 0.275 4.235 3.960 -0.000 0.000 0.300 218 G C -1.527 173.359 174.900 -0.024 0.000 1.488 218 G CA -0.871 44.222 45.100 -0.012 0.000 0.878 218 G HN 0.434 nan 8.290 nan 0.000 0.618 219 S N 0.500 116.165 115.700 -0.060 0.000 2.410 219 S HA 0.623 5.093 4.470 -0.000 0.000 0.304 219 S C 0.472 174.980 174.600 -0.154 0.000 1.095 219 S CA -0.567 57.567 58.200 -0.109 0.000 1.089 219 S CB 1.046 64.150 63.200 -0.159 0.000 0.968 219 S HN 0.586 nan 8.310 nan 0.000 0.480 220 R N 2.562 122.980 120.500 -0.136 0.000 2.553 220 R HA 0.529 4.869 4.340 -0.000 0.000 0.263 220 R C -2.657 173.510 176.300 -0.222 0.000 1.066 220 R CA -1.960 54.058 56.100 -0.137 0.000 1.135 220 R CB -0.399 29.862 30.300 -0.066 0.000 1.148 220 R HN 0.300 nan 8.270 nan 0.000 0.558 221 P HA -0.081 nan 4.420 nan 0.000 0.266 221 P C -0.630 176.617 177.300 -0.088 0.000 1.195 221 P CA 0.199 63.194 63.100 -0.174 0.000 0.768 221 P CB 0.378 32.032 31.700 -0.076 0.000 0.838 222 W N 3.086 124.382 121.300 -0.007 0.000 2.251 222 W HA 0.206 4.866 4.660 0.000 0.000 0.327 222 W C -0.536 175.973 176.519 -0.017 0.000 1.361 222 W CA 0.504 57.842 57.345 -0.011 0.000 1.234 222 W CB 0.092 29.548 29.460 -0.008 0.000 1.212 222 W HN 0.020 nan 8.180 nan 0.000 0.557 223 V N 5.452 125.502 119.914 0.226 0.000 2.524 223 V HA 0.285 4.405 4.120 -0.000 0.000 0.297 223 V C 0.364 176.496 176.094 0.064 0.000 1.035 223 V CA -1.500 60.864 62.300 0.107 0.000 0.867 223 V CB 1.527 33.388 31.823 0.062 0.000 1.004 223 V HN 0.604 nan 8.190 nan 0.000 0.426 224 R N 3.231 123.754 120.500 0.038 0.000 3.416 224 R HA -0.230 4.110 4.340 -0.000 0.000 0.263 224 R C 1.257 177.549 176.300 -0.014 0.000 1.053 224 R CA 0.844 56.946 56.100 0.002 0.000 0.705 224 R CB -1.370 28.927 30.300 -0.004 0.000 1.124 224 R HN 1.729 nan 8.270 nan 0.000 0.444 225 G N -1.016 107.772 108.800 -0.020 0.000 2.184 225 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 225 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 225 G C 0.106 175.036 174.900 0.050 0.000 0.975 225 G CA 0.469 45.522 45.100 -0.079 0.000 0.642 225 G HN 0.296 nan 8.290 nan 0.000 0.536 226 L N 0.606 121.927 121.223 0.164 0.000 2.346 226 L HA 0.632 4.972 4.340 -0.000 0.000 0.274 226 L C 1.241 178.319 176.870 0.347 0.000 1.007 226 L CA -0.214 54.762 54.840 0.226 0.000 0.818 226 L CB 2.172 44.210 42.059 -0.035 0.000 1.284 226 L HN 0.209 nan 8.230 nan 0.000 0.424 227 S N -1.308 114.567 115.700 0.293 0.000 2.554 227 S HA 0.151 4.621 4.470 -0.000 0.000 0.226 227 S C 0.391 175.030 174.600 0.065 0.000 0.980 227 S CA -0.447 57.773 58.200 0.033 0.000 0.939 227 S CB 0.485 63.609 63.200 -0.127 0.000 0.832 227 S HN 0.491 nan 8.310 nan 0.000 0.486 228 S N 1.169 116.955 115.700 0.145 0.000 2.745 228 S HA 0.804 5.274 4.470 -0.000 0.000 0.292 228 S C -0.687 174.062 174.600 0.249 0.000 1.133 228 S CA -0.680 57.648 58.200 0.213 0.000 0.998 228 S CB 0.789 64.223 63.200 0.390 0.000 1.087 228 S HN 0.413 nan 8.310 nan 0.000 0.551 229 R N 0.483 121.198 120.500 0.360 0.000 2.716 229 R HA 0.488 4.828 4.340 -0.000 0.000 0.271 229 R C -1.160 175.440 176.300 0.500 0.000 1.028 229 R CA -0.563 55.798 56.100 0.436 0.000 0.883 229 R CB 0.784 31.246 30.300 0.271 0.000 1.250 229 R HN 0.825 nan 8.270 nan 0.000 0.465 230 I N -2.038 118.832 120.570 0.499 0.000 2.740 230 I HA 0.642 4.812 4.170 -0.000 0.000 0.303 230 I C -0.458 175.867 176.117 0.348 0.000 1.044 230 I CA -0.789 60.725 61.300 0.356 0.000 1.064 230 I CB 2.498 40.664 38.000 0.277 0.000 1.249 230 I HN 0.232 nan 8.210 nan 0.000 0.433 231 S N 5.282 121.159 115.700 0.296 0.000 2.596 231 S HA 0.544 5.014 4.470 -0.000 0.000 0.318 231 S C -0.308 174.436 174.600 0.240 0.000 1.097 231 S CA -0.541 57.841 58.200 0.303 0.000 1.080 231 S CB 1.141 64.617 63.200 0.459 0.000 0.991 231 S HN 0.358 nan 8.310 nan 0.000 0.471 232 I N 3.948 124.573 120.570 0.091 0.000 2.396 232 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 232 I C -0.380 175.571 176.117 -0.276 0.000 1.056 232 I CA -0.115 61.157 61.300 -0.046 0.000 1.365 232 I CB -0.599 37.368 38.000 -0.055 0.000 1.407 232 I HN 0.571 nan 8.210 nan 0.000 0.509 233 Y N 5.710 125.697 120.300 -0.522 0.000 2.659 233 Y HA 0.644 5.194 4.550 -0.000 0.000 0.333 233 Y C 0.132 175.675 175.900 -0.594 0.000 1.064 233 Y CA -0.560 57.089 58.100 -0.752 0.000 1.141 233 Y CB 1.904 39.445 38.460 -1.531 0.000 1.316 233 Y HN 0.579 nan 8.280 nan 0.000 0.509 234 W N -1.148 119.944 121.300 -0.346 0.000 3.042 234 W HA 0.792 5.452 4.660 -0.000 0.000 0.342 234 W C -2.048 174.625 176.519 0.257 0.000 1.240 234 W CA -1.040 56.266 57.345 -0.065 0.000 1.166 234 W CB 1.435 30.870 29.460 -0.043 0.000 1.469 234 W HN 0.438 nan 8.180 nan 0.000 0.579 235 T N 1.957 116.978 114.554 0.778 0.000 3.097 235 T HA 0.425 4.775 4.350 -0.000 0.000 0.332 235 T C -0.992 174.065 174.700 0.595 0.000 1.269 235 T CA -0.552 61.916 62.100 0.614 0.000 1.076 235 T CB 1.875 71.084 68.868 0.569 0.000 1.209 235 T HN 0.333 nan 8.240 nan 0.000 0.474 236 I N 2.643 123.495 120.570 0.470 0.000 2.378 236 I HA 0.528 4.698 4.170 -0.000 0.000 0.291 236 I C -0.523 175.746 176.117 0.254 0.000 0.992 236 I CA -1.052 60.454 61.300 0.344 0.000 1.154 236 I CB 1.825 40.006 38.000 0.301 0.000 1.315 236 I HN 0.267 nan 8.210 nan 0.000 0.448 237 V N 6.415 126.455 119.914 0.211 0.000 2.357 237 V HA 0.306 4.426 4.120 -0.000 0.000 0.284 237 V C 0.129 176.244 176.094 0.034 0.000 1.018 237 V CA -0.851 61.533 62.300 0.141 0.000 0.841 237 V CB 1.428 33.371 31.823 0.200 0.000 0.991 237 V HN 0.560 nan 8.190 nan 0.000 0.437 238 K N 6.106 126.524 120.400 0.029 0.000 2.237 238 K HA 0.387 4.707 4.320 -0.000 0.000 0.270 238 K C -2.544 174.029 176.600 -0.045 0.000 1.015 238 K CA -1.984 54.299 56.287 -0.006 0.000 0.949 238 K CB 0.399 32.908 32.500 0.016 0.000 0.976 238 K HN 0.319 nan 8.250 nan 0.000 0.472 239 P HA -0.020 nan 4.420 nan 0.000 0.265 239 P C 0.047 177.315 177.300 -0.054 0.000 1.187 239 P CA 1.031 64.076 63.100 -0.091 0.000 0.766 239 P CB 0.489 32.144 31.700 -0.076 0.000 0.820 240 G N 0.828 109.593 108.800 -0.059 0.000 2.147 240 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 240 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 240 G C 0.008 174.891 174.900 -0.028 0.000 1.005 240 G CA -0.022 45.056 45.100 -0.038 0.000 0.713 240 G HN 0.577 nan 8.290 nan 0.000 0.515 241 D N -1.165 119.217 120.400 -0.030 0.000 2.467 241 D HA 0.741 5.381 4.640 -0.000 0.000 0.245 241 D C -0.263 176.029 176.300 -0.013 0.000 1.038 241 D CA -0.526 53.467 54.000 -0.013 0.000 1.038 241 D CB 2.158 42.960 40.800 0.004 0.000 1.278 241 D HN 0.209 nan 8.370 nan 0.000 0.564 242 V N 2.188 122.098 119.914 -0.008 0.000 2.569 242 V HA 0.258 4.378 4.120 -0.000 0.000 0.301 242 V C -0.473 175.609 176.094 -0.021 0.000 1.044 242 V CA -0.869 61.421 62.300 -0.017 0.000 0.874 242 V CB 1.739 33.546 31.823 -0.026 0.000 1.002 242 V HN 0.431 nan 8.190 nan 0.000 0.424 243 L N 6.824 128.023 121.223 -0.041 0.000 2.367 243 L HA 0.623 4.963 4.340 -0.000 0.000 0.275 243 L C -0.457 176.363 176.870 -0.084 0.000 1.129 243 L CA 0.567 55.347 54.840 -0.100 0.000 0.839 243 L CB 1.310 43.191 42.059 -0.296 0.000 1.133 243 L HN 0.441 nan 8.230 nan 0.000 0.453 244 V N 7.283 127.142 119.914 -0.092 0.000 2.447 244 V HA 0.401 4.521 4.120 -0.000 0.000 0.292 244 V C -0.136 175.890 176.094 -0.112 0.000 1.021 244 V CA -0.392 61.864 62.300 -0.073 0.000 0.850 244 V CB 1.421 33.211 31.823 -0.055 0.000 1.005 244 V HN 0.617 nan 8.190 nan 0.000 0.426 245 I N 5.370 125.893 120.570 -0.079 0.000 2.312 245 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 245 I C -0.069 176.033 176.117 -0.025 0.000 1.008 245 I CA -0.137 61.095 61.300 -0.113 0.000 1.226 245 I CB 1.199 39.159 38.000 -0.066 0.000 1.371 245 I HN 0.570 nan 8.210 nan 0.000 0.468 246 N N 5.175 123.829 118.700 -0.078 0.000 2.296 246 N HA 0.529 5.269 4.740 -0.000 0.000 0.294 246 N C -1.477 173.998 175.510 -0.059 0.000 1.033 246 N CA -0.008 53.026 53.050 -0.028 0.000 0.839 246 N CB 2.412 40.879 38.487 -0.034 0.000 1.395 246 N HN 0.678 nan 8.380 nan 0.000 0.479 247 S N 1.986 117.679 115.700 -0.011 0.000 2.636 247 S HA 0.393 4.863 4.470 -0.000 0.000 0.268 247 S C -1.510 173.104 174.600 0.024 0.000 1.159 247 S CA -0.584 57.590 58.200 -0.043 0.000 0.815 247 S CB 0.883 64.031 63.200 -0.087 0.000 1.130 247 S HN 0.767 nan 8.310 nan 0.000 0.471 248 N N 0.505 119.170 118.700 -0.059 0.000 2.361 248 N HA 0.356 5.096 4.740 -0.000 0.000 0.253 248 N C -0.302 174.923 175.510 -0.475 0.000 1.413 248 N CA 0.392 53.406 53.050 -0.059 0.000 0.821 248 N CB 0.682 39.163 38.487 -0.011 0.000 1.380 248 N HN 1.210 nan 8.380 nan 0.000 0.493 249 G N 0.375 108.783 108.800 -0.653 0.000 2.386 249 G HA2 0.294 4.254 3.960 -0.000 0.000 0.302 249 G HA3 0.294 4.254 3.960 -0.000 0.000 0.302 249 G C -0.539 173.897 174.900 -0.775 0.000 1.629 249 G CA -0.234 44.325 45.100 -0.902 0.000 0.917 249 G HN 0.084 nan 8.290 nan 0.000 0.676 250 N N -1.790 116.093 118.700 -1.362 0.000 2.900 250 N HA -0.189 4.551 4.740 -0.000 0.000 0.240 250 N C 0.834 176.093 175.510 -0.418 0.000 0.953 250 N CA 1.159 53.593 53.050 -1.026 0.000 0.950 250 N CB -1.005 37.122 38.487 -0.600 0.000 1.102 250 N HN 0.794 nan 8.380 nan 0.000 0.593 251 L N 1.419 122.459 121.223 -0.305 0.000 2.559 251 L HA -0.020 4.320 4.340 -0.000 0.000 0.282 251 L C -0.017 176.793 176.870 -0.099 0.000 1.232 251 L CA 0.705 55.450 54.840 -0.159 0.000 0.885 251 L CB 0.167 42.115 42.059 -0.185 0.000 1.131 251 L HN 0.138 nan 8.230 nan 0.000 0.498 252 I N 5.704 126.254 120.570 -0.034 0.000 2.697 252 I HA 0.217 4.387 4.170 -0.000 0.000 0.279 252 I C 0.703 176.847 176.117 0.044 0.000 1.171 252 I CA -0.413 60.876 61.300 -0.019 0.000 1.135 252 I CB 0.413 38.425 38.000 0.021 0.000 1.445 252 I HN 0.562 nan 8.210 nan 0.000 0.541 253 A N 8.232 130.984 122.820 -0.112 0.000 2.520 253 A HA 0.367 4.687 4.320 -0.000 0.000 0.235 253 A C -2.094 175.536 177.584 0.076 0.000 1.065 253 A CA -0.393 51.558 52.037 -0.143 0.000 0.764 253 A CB -0.540 18.096 19.000 -0.606 0.000 1.002 253 A HN 0.382 nan 8.150 nan 0.000 0.502 254 P HA 0.208 nan 4.420 nan 0.000 0.275 254 P C -0.080 177.421 177.300 0.335 0.000 1.228 254 P CA -0.237 63.031 63.100 0.281 0.000 0.786 254 P CB 0.892 32.791 31.700 0.332 0.000 0.927 255 R N 1.214 122.001 120.500 0.478 0.000 2.254 255 R HA 0.283 4.623 4.340 -0.000 0.000 0.195 255 R C 1.258 178.007 176.300 0.748 0.000 0.957 255 R CA 0.617 57.056 56.100 0.564 0.000 1.024 255 R CB 0.297 30.831 30.300 0.389 0.000 0.952 255 R HN 0.701 nan 8.270 nan 0.000 0.484 256 G N -0.018 109.277 108.800 0.824 0.000 2.586 256 G HA2 0.141 4.101 3.960 -0.000 0.000 0.105 256 G HA3 0.141 4.101 3.960 -0.000 0.000 0.105 256 G C -1.840 173.093 174.900 0.056 0.000 1.129 256 G CA -0.355 44.916 45.100 0.285 0.000 1.127 256 G HN 0.153 nan 8.290 nan 0.000 0.532 257 Y N -1.037 118.831 120.300 -0.721 0.000 2.625 257 Y HA 0.842 5.392 4.550 0.000 0.000 0.338 257 Y C -1.899 173.614 175.900 -0.644 0.000 1.123 257 Y CA -2.868 54.841 58.100 -0.652 0.000 1.046 257 Y CB 0.970 38.930 38.460 -0.833 0.000 1.299 257 Y HN 0.424 nan 8.280 nan 0.000 0.464 258 F N 2.159 122.228 119.950 0.197 0.000 2.411 258 F HA 0.459 4.986 4.527 -0.000 0.000 0.352 258 F C 0.439 176.419 175.800 0.301 0.000 1.123 258 F CA -0.771 57.357 58.000 0.214 0.000 1.044 258 F CB 1.733 40.842 39.000 0.181 0.000 1.135 258 F HN 0.456 nan 8.300 nan 0.000 0.461 259 K N 4.639 125.299 120.400 0.433 0.000 2.416 259 K HA 0.306 4.626 4.320 -0.000 0.000 0.283 259 K C -0.727 176.008 176.600 0.226 0.000 1.037 259 K CA 0.033 56.545 56.287 0.376 0.000 0.995 259 K CB 0.439 33.042 32.500 0.171 0.000 0.938 259 K HN 0.677 nan 8.250 nan 0.000 0.475 260 M N 5.693 125.417 119.600 0.207 0.000 2.167 260 M HA 0.283 4.763 4.480 -0.000 0.000 0.333 260 M C 0.151 176.480 176.300 0.050 0.000 1.030 260 M CA -0.642 54.717 55.300 0.098 0.000 0.963 260 M CB 1.801 34.452 32.600 0.084 0.000 1.589 260 M HN 0.626 nan 8.290 nan 0.000 0.431 261 R N 1.154 121.644 120.500 -0.016 0.000 2.596 261 R HA 0.695 5.035 4.340 -0.000 0.000 0.216 261 R C -0.468 175.813 176.300 -0.032 0.000 1.348 261 R CA -0.723 55.355 56.100 -0.036 0.000 1.009 261 R CB -0.025 30.229 30.300 -0.078 0.000 1.947 261 R HN 0.549 nan 8.270 nan 0.000 0.526 262 T N -1.765 112.766 114.554 -0.038 0.000 2.799 262 T HA 0.357 4.707 4.350 -0.000 0.000 0.286 262 T C 0.760 175.435 174.700 -0.041 0.000 0.973 262 T CA -0.576 61.507 62.100 -0.028 0.000 1.035 262 T CB 1.403 70.263 68.868 -0.015 0.000 0.932 262 T HN 0.712 nan 8.240 nan 0.000 0.469 263 G N 2.209 110.991 108.800 -0.030 0.000 2.595 263 G HA2 0.169 4.128 3.960 -0.000 0.000 0.287 263 G HA3 0.169 4.128 3.960 -0.000 0.000 0.287 263 G C 0.811 175.707 174.900 -0.007 0.000 0.660 263 G CA -0.329 44.754 45.100 -0.028 0.000 2.101 263 G HN 0.915 nan 8.290 nan 0.000 0.529 264 K N -0.544 119.846 120.400 -0.016 0.000 2.370 264 K HA 0.257 4.577 4.320 -0.000 0.000 0.194 264 K C 1.015 177.663 176.600 0.081 0.000 1.070 264 K CA 0.079 56.384 56.287 0.029 0.000 0.998 264 K CB 0.511 33.021 32.500 0.017 0.000 0.911 264 K HN 0.218 nan 8.250 nan 0.000 0.533 265 S N -0.086 115.611 115.700 -0.005 0.000 2.713 265 S HA 0.574 5.044 4.470 -0.000 0.000 0.277 265 S C -0.409 174.213 174.600 0.037 0.000 1.168 265 S CA -0.523 57.663 58.200 -0.024 0.000 0.994 265 S CB 1.325 64.365 63.200 -0.266 0.000 1.054 265 S HN 0.357 nan 8.310 nan 0.000 0.555 266 S N -0.626 115.089 115.700 0.025 0.000 2.588 266 S HA 0.651 5.121 4.470 -0.000 0.000 0.269 266 S C -1.538 173.101 174.600 0.066 0.000 1.157 266 S CA -0.745 57.483 58.200 0.046 0.000 0.824 266 S CB 0.921 64.139 63.200 0.030 0.000 1.126 266 S HN 0.612 nan 8.310 nan 0.000 0.464 267 I N 2.982 123.568 120.570 0.027 0.000 2.707 267 I HA 0.822 4.992 4.170 -0.000 0.000 0.309 267 I C -0.670 175.436 176.117 -0.018 0.000 1.001 267 I CA -0.768 60.523 61.300 -0.015 0.000 1.129 267 I CB 1.682 39.617 38.000 -0.108 0.000 1.308 267 I HN 0.895 nan 8.210 nan 0.000 0.466 268 M N 6.082 125.678 119.600 -0.005 0.000 2.333 268 M HA 0.471 4.951 4.480 -0.000 0.000 0.286 268 M C -1.825 174.472 176.300 -0.004 0.000 1.113 268 M CA -0.553 54.742 55.300 -0.010 0.000 0.959 268 M CB 1.675 34.266 32.600 -0.015 0.000 1.776 268 M HN 0.550 nan 8.290 nan 0.000 0.492 269 R N 2.594 123.090 120.500 -0.007 0.000 2.297 269 R HA 0.725 5.065 4.340 -0.000 0.000 0.308 269 R C -0.767 175.526 176.300 -0.010 0.000 1.029 269 R CA -0.437 55.659 56.100 -0.006 0.000 0.929 269 R CB 1.764 32.060 30.300 -0.007 0.000 1.046 269 R HN 0.714 nan 8.270 nan 0.000 0.461 270 S N 0.799 116.491 115.700 -0.012 0.000 2.580 270 S HA 0.111 4.581 4.470 -0.000 0.000 0.281 270 S C -1.178 173.415 174.600 -0.011 0.000 1.129 270 S CA -0.866 57.328 58.200 -0.010 0.000 0.862 270 S CB 1.550 64.744 63.200 -0.010 0.000 1.090 270 S HN 0.633 nan 8.310 nan 0.000 0.451 271 D N 1.983 122.381 120.400 -0.004 0.000 2.463 271 D HA 0.314 4.954 4.640 -0.000 0.000 0.224 271 D C 0.617 176.917 176.300 -0.001 0.000 1.174 271 D CA 0.118 54.117 54.000 -0.001 0.000 0.829 271 D CB 0.911 41.714 40.800 0.004 0.000 0.993 271 D HN 0.694 nan 8.370 nan 0.000 0.497 272 A N 1.934 124.753 122.820 -0.002 0.000 2.440 272 A HA 0.384 4.704 4.320 -0.000 0.000 0.251 272 A C -2.171 175.413 177.584 0.000 0.000 1.089 272 A CA -0.773 51.266 52.037 0.002 0.000 0.779 272 A CB 0.213 19.217 19.000 0.006 0.000 1.022 272 A HN -0.062 nan 8.150 nan 0.000 0.492 273 P HA 0.295 nan 4.420 nan 0.000 0.273 273 P C -0.649 176.654 177.300 0.005 0.000 1.250 273 P CA -0.019 63.083 63.100 0.004 0.000 0.793 273 P CB 0.471 32.176 31.700 0.007 0.000 1.011 274 I N 1.055 121.627 120.570 0.003 0.000 2.433 274 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 274 I C -0.014 176.109 176.117 0.011 0.000 1.001 274 I CA -0.306 60.998 61.300 0.007 0.000 1.119 274 I CB 1.783 39.782 38.000 -0.002 0.000 1.289 274 I HN 0.272 nan 8.210 nan 0.000 0.438 275 D N 2.694 123.104 120.400 0.017 0.000 2.450 275 D HA 0.419 5.059 4.640 -0.000 0.000 0.238 275 D C -0.807 175.504 176.300 0.019 0.000 1.020 275 D CA -0.157 53.853 54.000 0.017 0.000 1.010 275 D CB 1.935 42.746 40.800 0.018 0.000 1.342 275 D HN 0.328 nan 8.370 nan 0.000 0.530 276 T N 0.935 115.498 114.554 0.016 0.000 2.875 276 T HA 0.531 4.881 4.350 -0.000 0.000 0.307 276 T C -0.478 174.231 174.700 0.016 0.000 1.013 276 T CA -0.463 61.647 62.100 0.016 0.000 0.970 276 T CB -0.966 67.909 68.868 0.012 0.000 0.986 276 T HN 0.488 nan 8.240 nan 0.000 0.536 277 c N 1.811 120.423 118.600 0.020 0.000 3.306 277 c HA 0.765 5.335 4.570 -0.000 0.000 0.335 277 c C -0.820 173.282 174.090 0.020 0.000 1.382 277 c CA -1.612 54.728 56.329 0.018 0.000 1.254 277 c CB 0.258 42.781 42.510 0.021 0.000 1.555 277 c HN 0.848 nan 8.230 nan 0.000 0.463 278 I N 1.719 122.297 120.570 0.014 0.000 2.336 278 I HA 0.729 4.899 4.170 -0.000 0.000 0.292 278 I C -0.106 176.021 176.117 0.016 0.000 0.991 278 I CA 0.734 62.038 61.300 0.006 0.000 1.227 278 I CB 1.130 39.125 38.000 -0.007 0.000 1.366 278 I HN 1.030 nan 8.210 nan 0.000 0.466 279 S N 4.505 120.221 115.700 0.026 0.000 2.548 279 S HA 0.325 4.795 4.470 -0.000 0.000 0.278 279 S C 0.002 174.653 174.600 0.084 0.000 1.150 279 S CA -0.467 57.763 58.200 0.049 0.000 0.907 279 S CB 1.397 64.635 63.200 0.064 0.000 1.108 279 S HN 0.787 nan 8.310 nan 0.000 0.459 280 E N 1.774 122.025 120.200 0.084 0.000 2.276 280 E HA 0.206 4.556 4.350 -0.000 0.000 0.193 280 E C 0.336 177.063 176.600 0.212 0.000 0.983 280 E CA 0.584 57.077 56.400 0.154 0.000 0.861 280 E CB 0.439 30.171 29.700 0.053 0.000 0.817 280 E HN 0.515 nan 8.360 nan 0.000 0.485 281 c N 1.216 119.883 118.600 0.112 0.000 2.281 281 c HA 0.654 5.224 4.570 -0.000 0.000 0.325 281 c C -0.330 173.813 174.090 0.088 0.000 1.282 281 c CA -0.850 55.519 56.329 0.067 0.000 1.640 281 c CB -1.218 41.316 42.510 0.041 0.000 2.288 281 c HN 0.308 nan 8.230 nan 0.000 0.507 282 I N 4.941 125.567 120.570 0.093 0.000 2.474 282 I HA 0.527 4.697 4.170 -0.000 0.000 0.294 282 I C 0.397 176.561 176.117 0.080 0.000 1.005 282 I CA 0.152 61.515 61.300 0.105 0.000 1.113 282 I CB 2.229 40.318 38.000 0.147 0.000 1.289 282 I HN 0.574 nan 8.210 nan 0.000 0.436 283 T N 4.751 119.339 114.554 0.057 0.000 2.883 283 T HA 0.411 4.761 4.350 -0.000 0.000 0.296 283 T C -2.227 172.487 174.700 0.023 0.000 1.117 283 T CA -1.916 60.204 62.100 0.035 0.000 1.006 283 T CB 1.984 70.869 68.868 0.029 0.000 1.191 283 T HN 0.207 nan 8.240 nan 0.000 0.508 284 P HA -0.031 nan 4.420 nan 0.000 0.218 284 P C 0.224 177.528 177.300 0.006 0.000 1.146 284 P CA 1.199 64.299 63.100 0.001 0.000 0.813 284 P CB 0.102 31.795 31.700 -0.012 0.000 0.778 285 D N -1.753 118.654 120.400 0.011 0.000 2.289 285 D HA 0.240 4.880 4.640 -0.000 0.000 0.207 285 D C 1.343 177.656 176.300 0.022 0.000 0.966 285 D CA 1.091 55.101 54.000 0.017 0.000 0.868 285 D CB -0.045 40.768 40.800 0.022 0.000 0.943 285 D HN 0.197 nan 8.370 nan 0.000 0.514 286 G N -0.920 107.896 108.800 0.028 0.000 2.302 286 G HA2 0.084 4.044 3.960 -0.000 0.000 0.264 286 G HA3 0.084 4.044 3.960 -0.000 0.000 0.264 286 G C -1.104 173.822 174.900 0.044 0.000 1.335 286 G CA -0.732 44.388 45.100 0.033 0.000 0.982 286 G HN 0.006 nan 8.290 nan 0.000 0.473 287 S N 0.087 115.815 115.700 0.047 0.000 2.554 287 S HA 0.737 5.207 4.470 -0.000 0.000 0.278 287 S C 0.245 174.874 174.600 0.048 0.000 1.242 287 S CA -0.003 58.230 58.200 0.055 0.000 1.051 287 S CB 0.780 64.015 63.200 0.058 0.000 0.986 287 S HN 1.180 nan 8.310 nan 0.000 0.502 288 I N -0.189 120.411 120.570 0.050 0.000 2.619 288 I HA 0.582 4.752 4.170 -0.000 0.000 0.292 288 I C -2.926 173.217 176.117 0.043 0.000 1.100 288 I CA -2.948 58.379 61.300 0.046 0.000 1.043 288 I CB 2.445 40.477 38.000 0.052 0.000 1.239 288 I HN 0.324 nan 8.210 nan 0.000 0.420 289 P HA 0.095 nan 4.420 nan 0.000 0.271 289 P C -0.412 176.903 177.300 0.024 0.000 1.216 289 P CA -0.142 62.975 63.100 0.029 0.000 0.771 289 P CB 0.560 32.275 31.700 0.025 0.000 0.864 290 N N 1.272 119.982 118.700 0.016 0.000 2.375 290 N HA -0.078 4.662 4.740 -0.000 0.000 0.220 290 N C 0.343 175.850 175.510 -0.005 0.000 1.170 290 N CA -0.004 53.048 53.050 0.003 0.000 0.833 290 N CB -0.909 37.576 38.487 -0.004 0.000 1.069 290 N HN 0.372 nan 8.380 nan 0.000 0.479 291 D N -0.132 120.270 120.400 0.004 0.000 2.149 291 D HA -0.091 4.549 4.640 -0.000 0.000 0.201 291 D C 0.057 176.358 176.300 0.000 0.000 0.972 291 D CA 0.947 54.948 54.000 0.002 0.000 0.835 291 D CB 0.034 40.839 40.800 0.008 0.000 0.966 291 D HN 0.162 nan 8.370 nan 0.000 0.476 292 K N 0.688 121.094 120.400 0.010 0.000 2.118 292 K HA 0.206 4.526 4.320 -0.000 0.000 0.264 292 K C -1.630 174.956 176.600 -0.022 0.000 1.000 292 K CA -1.639 54.661 56.287 0.021 0.000 0.929 292 K CB 1.223 33.756 32.500 0.055 0.000 1.021 292 K HN -0.024 nan 8.250 nan 0.000 0.463 293 P HA -0.060 nan 4.420 nan 0.000 0.225 293 P C -0.516 176.438 177.300 -0.576 0.000 1.156 293 P CA 1.005 63.931 63.100 -0.289 0.000 0.787 293 P CB 0.344 31.866 31.700 -0.297 0.000 0.802 294 F N 0.311 120.265 119.950 0.006 0.000 2.556 294 F HA 0.409 4.936 4.527 -0.000 0.000 0.314 294 F C 0.196 176.004 175.800 0.013 0.000 1.106 294 F CA -0.979 57.023 58.000 0.003 0.000 0.911 294 F CB 1.865 40.852 39.000 -0.021 0.000 1.190 294 F HN -0.254 nan 8.300 nan 0.000 0.448 295 Q N 1.277 121.201 119.800 0.206 0.000 2.387 295 Q HA 0.449 4.789 4.340 -0.000 0.000 0.273 295 Q C -0.682 175.427 176.000 0.181 0.000 1.089 295 Q CA -0.797 55.108 55.803 0.169 0.000 0.824 295 Q CB 1.870 30.701 28.738 0.154 0.000 1.367 295 Q HN 0.581 nan 8.270 nan 0.000 0.443 296 N N 1.272 120.066 118.700 0.156 0.000 2.194 296 N HA 0.020 4.760 4.740 -0.000 0.000 0.231 296 N C -0.106 175.601 175.510 0.330 0.000 1.247 296 N CA 0.018 53.143 53.050 0.124 0.000 0.884 296 N CB 0.480 38.957 38.487 -0.017 0.000 1.146 296 N HN 0.355 nan 8.380 nan 0.000 0.516 297 V N 0.773 120.847 119.914 0.266 0.000 2.343 297 V HA -0.051 4.069 4.120 -0.000 0.000 0.247 297 V C 0.599 176.786 176.094 0.154 0.000 1.051 297 V CA 1.720 64.128 62.300 0.179 0.000 1.036 297 V CB -0.788 31.100 31.823 0.109 0.000 0.654 297 V HN 0.593 nan 8.190 nan 0.000 0.451 298 N N -2.125 116.629 118.700 0.091 0.000 2.815 298 N HA 0.139 4.879 4.740 -0.000 0.000 0.253 298 N C 0.425 175.547 175.510 -0.646 0.000 1.202 298 N CA -0.377 52.555 53.050 -0.197 0.000 0.925 298 N CB 0.923 39.358 38.487 -0.087 0.000 1.622 298 N HN 0.021 nan 8.380 nan 0.000 0.497 299 K N 1.321 121.175 120.400 -0.910 0.000 2.366 299 K HA 0.112 4.432 4.320 -0.000 0.000 0.198 299 K C -0.306 176.095 176.600 -0.332 0.000 1.044 299 K CA 0.827 56.576 56.287 -0.896 0.000 0.973 299 K CB -0.091 32.028 32.500 -0.635 0.000 0.767 299 K HN 0.420 nan 8.250 nan 0.000 0.475 300 I N 2.305 122.745 120.570 -0.217 0.000 2.359 300 I HA 0.205 4.375 4.170 -0.000 0.000 0.294 300 I C -0.154 175.938 176.117 -0.043 0.000 0.987 300 I CA -0.304 60.941 61.300 -0.091 0.000 1.225 300 I CB 1.910 39.874 38.000 -0.060 0.000 1.366 300 I HN 0.171 nan 8.210 nan 0.000 0.466 301 T N 1.639 116.195 114.554 0.003 0.000 2.792 301 T HA 0.613 4.963 4.350 -0.000 0.000 0.303 301 T C -1.491 173.266 174.700 0.095 0.000 1.310 301 T CA -0.850 61.272 62.100 0.037 0.000 1.007 301 T CB 1.528 70.408 68.868 0.021 0.000 1.335 301 T HN 0.347 nan 8.240 nan 0.000 0.504 302 Y N 0.151 120.416 120.300 -0.059 0.000 2.442 302 Y HA 0.623 5.173 4.550 0.000 0.000 0.344 302 Y C 0.302 176.116 175.900 -0.142 0.000 0.976 302 Y CA 0.552 58.583 58.100 -0.115 0.000 1.040 302 Y CB 1.428 39.788 38.460 -0.166 0.000 1.228 302 Y HN 1.625 nan 8.280 nan 0.000 0.451 303 G N 2.438 110.700 108.800 -0.897 0.000 2.795 303 G HA2 0.205 4.165 3.960 -0.000 0.000 0.664 303 G HA3 0.205 4.165 3.960 -0.000 0.000 0.664 303 G C -0.558 174.211 174.900 -0.217 0.000 1.381 303 G CA -0.489 44.259 45.100 -0.586 0.000 0.853 303 G HN 1.589 nan 8.290 nan 0.000 0.545 304 A N -0.354 122.400 122.820 -0.110 0.000 2.569 304 A HA 0.402 4.722 4.320 -0.000 0.000 0.288 304 A C 1.003 178.561 177.584 -0.043 0.000 1.326 304 A CA 1.281 53.281 52.037 -0.062 0.000 0.978 304 A CB -1.235 17.744 19.000 -0.035 0.000 1.054 304 A HN 1.708 nan 8.150 nan 0.000 0.558 305 c N 3.119 121.691 118.600 -0.047 0.000 2.562 305 c HA 0.668 5.238 4.570 -0.000 0.000 0.332 305 c C -2.048 172.025 174.090 -0.029 0.000 1.201 305 c CA -0.977 55.338 56.329 -0.024 0.000 1.803 305 c CB 1.384 43.887 42.510 -0.011 0.000 2.328 305 c HN 0.718 nan 8.230 nan 0.000 0.500 306 P HA 0.206 nan 4.420 nan 0.000 0.272 306 P C -0.808 176.483 177.300 -0.014 0.000 1.223 306 P CA -0.338 62.735 63.100 -0.045 0.000 0.784 306 P CB 0.445 32.148 31.700 0.004 0.000 0.923 307 K N 2.154 122.499 120.400 -0.092 0.000 2.382 307 K HA 0.052 4.372 4.320 -0.000 0.000 0.275 307 K C -0.622 176.095 176.600 0.195 0.000 1.009 307 K CA -0.315 55.985 56.287 0.022 0.000 0.970 307 K CB 0.037 32.498 32.500 -0.064 0.000 0.934 307 K HN 0.324 nan 8.250 nan 0.000 0.479 308 Y N 3.781 124.138 120.300 0.095 0.000 2.359 308 Y HA 0.278 4.828 4.550 0.000 0.000 0.330 308 Y C -0.552 175.429 175.900 0.135 0.000 1.143 308 Y CA -0.076 58.087 58.100 0.105 0.000 1.318 308 Y CB 0.686 39.184 38.460 0.065 0.000 1.234 308 Y HN 0.333 nan 8.280 nan 0.000 0.522 309 V N 0.000 119.418 119.914 -0.827 0.000 2.409 309 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 309 V CA 0.000 61.916 62.300 -0.640 0.000 1.235 309 V CB 0.000 31.655 31.823 -0.280 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556