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 3i19_1_A DATA FIRST_RESID -5 DATA SEQUENCE LYFQGMVSKG EELFGGIVPI LVELEGDVNG HKFSVSGEGE GDATYGKLTL DATA SEQUENCE KFICTTGKLP VPWPTLVTTL XXXVQCFSRY PDHMKQHDFF KSVMPEGYVQ DATA SEQUENCE ERTIFFKDDG NYKTRAEVKF EGDTLVNRIE LKGIDFKEDG NILGHKLEYN DATA SEQUENCE YISHNVYITA DKQKNGIKAN FKARHNITDG SVQLADHYQQ NTPIGDGPVI DATA SEQUENCE LPDNHYLSTQ SALSKDPNEK RDHMVLLEFV TAAGIT 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.382 176.870 -0.813 0.000 1.165 -5 L CA 0.000 54.453 54.840 -0.645 0.000 0.813 -5 L CB 0.000 41.837 42.059 -0.369 0.000 0.961 -4 Y N 4.456 124.548 120.300 -0.347 0.000 2.446 -4 Y HA 0.751 5.300 4.550 -0.002 0.000 0.345 -4 Y C -0.748 174.873 175.900 -0.465 0.000 0.984 -4 Y CA -0.815 57.133 58.100 -0.254 0.000 1.058 -4 Y CB 1.927 40.323 38.460 -0.106 0.000 1.220 -4 Y HN 0.360 nan 8.280 nan 0.000 0.455 -3 F N 1.008 121.055 119.950 0.162 0.000 2.477 -3 F HA 0.303 4.828 4.527 -0.003 0.000 0.335 -3 F C 1.042 176.886 175.800 0.073 0.000 1.130 -3 F CA -0.870 57.182 58.000 0.086 0.000 0.948 -3 F CB 2.119 41.149 39.000 0.051 0.000 1.154 -3 F HN 0.452 nan 8.300 nan 0.000 0.439 -2 Q N 2.542 122.457 119.800 0.191 0.000 2.269 -2 Q HA 0.332 4.671 4.340 -0.002 0.000 0.201 -2 Q C 0.852 176.914 176.000 0.103 0.000 0.946 -2 Q CA 1.083 56.954 55.803 0.114 0.000 0.877 -2 Q CB 0.138 28.915 28.738 0.066 0.000 0.963 -2 Q HN 0.952 nan 8.270 nan 0.000 0.472 -1 G N -0.185 108.689 108.800 0.123 0.000 2.746 -1 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.685 -1 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.685 -1 G C -0.626 174.301 174.900 0.045 0.000 1.350 -1 G CA -0.324 44.820 45.100 0.073 0.000 0.837 -1 G HN 0.121 nan 8.290 nan 0.000 0.564 0 M N 0.288 119.901 119.600 0.021 0.000 2.228 0 M HA 0.445 4.924 4.480 -0.002 0.000 0.351 0 M C 0.836 177.134 176.300 -0.003 0.000 1.233 0 M CA -0.382 54.922 55.300 0.008 0.000 1.129 0 M CB 0.529 33.126 32.600 -0.006 0.000 1.604 0 M HN 1.333 nan 8.290 nan 0.000 0.457 1 V N 1.125 121.037 119.914 -0.004 0.000 2.487 1 V HA 0.704 4.823 4.120 -0.002 0.000 0.298 1 V C 0.205 176.288 176.094 -0.017 0.000 1.028 1 V CA -0.990 61.304 62.300 -0.011 0.000 0.860 1 V CB 1.168 32.989 31.823 -0.003 0.000 0.991 1 V HN 0.934 nan 8.190 nan 0.000 0.427 2 S N 3.514 119.199 115.700 -0.025 0.000 2.603 2 S HA 0.373 4.842 4.470 -0.002 0.000 0.268 2 S C 0.855 175.438 174.600 -0.027 0.000 1.317 2 S CA -0.261 57.921 58.200 -0.029 0.000 1.012 2 S CB 1.061 64.237 63.200 -0.039 0.000 0.926 2 S HN 0.813 nan 8.310 nan 0.000 0.539 3 K N 1.384 121.760 120.400 -0.039 0.000 2.074 3 K HA -0.098 4.221 4.320 -0.002 0.000 0.209 3 K C 2.296 178.858 176.600 -0.063 0.000 1.048 3 K CA 1.523 57.773 56.287 -0.061 0.000 0.926 3 K CB -1.017 31.439 32.500 -0.074 0.000 0.713 3 K HN 0.821 nan 8.250 nan 0.000 0.444 4 G N 1.287 110.073 108.800 -0.024 0.000 2.446 4 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.217 4 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.217 4 G C 1.370 176.373 174.900 0.172 0.000 1.168 4 G CA 0.921 46.056 45.100 0.058 0.000 0.771 4 G HN 0.381 nan 8.290 nan 0.000 0.551 5 E N 0.094 120.347 120.200 0.089 0.000 2.058 5 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 5 E C 2.298 178.979 176.600 0.135 0.000 0.997 5 E CA 1.321 57.782 56.400 0.102 0.000 0.801 5 E CB -0.169 29.539 29.700 0.014 0.000 0.746 5 E HN 0.623 nan 8.360 nan 0.000 0.450 6 E N 0.086 120.314 120.200 0.046 0.000 2.204 6 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 6 E C 2.019 178.602 176.600 -0.028 0.000 0.990 6 E CA 0.470 56.876 56.400 0.010 0.000 0.821 6 E CB -0.009 29.674 29.700 -0.028 0.000 0.750 6 E HN 0.316 nan 8.360 nan 0.000 0.477 7 L N -0.252 120.910 121.223 -0.103 0.000 2.353 7 L HA -0.112 4.227 4.340 -0.002 0.000 0.220 7 L C 0.982 177.640 176.870 -0.354 0.000 1.133 7 L CA 0.645 55.272 54.840 -0.355 0.000 0.798 7 L CB -0.039 41.569 42.059 -0.750 0.000 0.922 7 L HN 0.186 nan 8.230 nan 0.000 0.445 8 F N -1.534 118.431 119.950 0.026 0.000 2.654 8 F HA 0.242 4.768 4.527 -0.003 0.000 0.303 8 F C 2.040 177.884 175.800 0.073 0.000 1.099 8 F CA -0.080 57.968 58.000 0.079 0.000 1.270 8 F CB -0.075 38.938 39.000 0.022 0.000 1.024 8 F HN -0.114 nan 8.300 nan 0.000 0.548 9 G N 0.305 109.196 108.800 0.152 0.000 2.448 9 G HA2 0.142 4.101 3.960 -0.002 0.000 0.219 9 G HA3 0.142 4.101 3.960 -0.002 0.000 0.219 9 G C 1.040 175.999 174.900 0.098 0.000 1.127 9 G CA 0.848 46.007 45.100 0.099 0.000 0.766 9 G HN 0.476 nan 8.290 nan 0.000 0.552 10 G N -0.878 107.990 108.800 0.114 0.000 3.262 10 G HA2 0.497 4.456 3.960 -0.002 0.000 0.229 10 G HA3 0.497 4.456 3.960 -0.002 0.000 0.229 10 G C -0.720 174.280 174.900 0.166 0.000 1.280 10 G CA -0.824 44.348 45.100 0.120 0.000 0.951 10 G HN -0.013 nan 8.290 nan 0.000 0.589 11 I N 1.399 122.050 120.570 0.135 0.000 2.416 11 I HA 0.281 4.450 4.170 -0.002 0.000 0.288 11 I C -0.276 175.919 176.117 0.130 0.000 1.051 11 I CA -0.081 61.297 61.300 0.131 0.000 1.375 11 I CB 0.787 38.835 38.000 0.080 0.000 1.407 11 I HN -0.121 nan 8.210 nan 0.000 0.516 12 V N 8.884 128.907 119.914 0.181 0.000 2.448 12 V HA 0.341 4.460 4.120 -0.002 0.000 0.295 12 V C -2.102 174.046 176.094 0.091 0.000 1.025 12 V CA -1.747 60.671 62.300 0.198 0.000 0.859 12 V CB 1.899 33.959 31.823 0.396 0.000 0.988 12 V HN 0.594 nan 8.190 nan 0.000 0.431 13 P HA 0.354 nan 4.420 nan 0.000 0.271 13 P C -0.851 176.439 177.300 -0.017 0.000 1.218 13 P CA 0.073 63.168 63.100 -0.008 0.000 0.780 13 P CB 1.063 32.764 31.700 0.000 0.000 0.901 14 I N 2.505 123.031 120.570 -0.072 0.000 2.545 14 I HA 0.404 4.573 4.170 -0.002 0.000 0.292 14 I C -0.088 175.991 176.117 -0.063 0.000 1.040 14 I CA -0.919 60.344 61.300 -0.063 0.000 1.068 14 I CB 1.866 39.791 38.000 -0.125 0.000 1.251 14 I HN 0.080 nan 8.210 nan 0.000 0.424 15 L N 6.225 127.431 121.223 -0.030 0.000 2.386 15 L HA 0.693 5.032 4.340 -0.002 0.000 0.271 15 L C -1.012 175.877 176.870 0.032 0.000 0.993 15 L CA -0.930 53.901 54.840 -0.015 0.000 0.819 15 L CB 2.290 44.344 42.059 -0.009 0.000 1.294 15 L HN 0.238 nan 8.230 nan 0.000 0.414 16 V N 1.993 121.949 119.914 0.071 0.000 2.588 16 V HA 0.519 4.638 4.120 -0.002 0.000 0.304 16 V C -0.656 175.531 176.094 0.155 0.000 1.042 16 V CA -0.657 61.738 62.300 0.158 0.000 0.877 16 V CB 2.163 34.192 31.823 0.344 0.000 0.996 16 V HN 0.630 nan 8.190 nan 0.000 0.425 17 E N 4.285 124.558 120.200 0.122 0.000 2.241 17 E HA 0.525 4.874 4.350 -0.002 0.000 0.263 17 E C -1.365 175.282 176.600 0.078 0.000 0.882 17 E CA -0.424 56.035 56.400 0.098 0.000 0.769 17 E CB 3.087 32.822 29.700 0.059 0.000 1.185 17 E HN 0.637 nan 8.360 nan 0.000 0.415 18 L N 2.063 123.332 121.223 0.076 0.000 2.362 18 L HA 0.447 4.786 4.340 -0.002 0.000 0.275 18 L C -0.805 176.027 176.870 -0.063 0.000 0.998 18 L CA -0.516 54.334 54.840 0.017 0.000 0.820 18 L CB 1.397 43.483 42.059 0.046 0.000 1.270 18 L HN 0.212 nan 8.230 nan 0.000 0.415 19 E N 3.789 123.909 120.200 -0.135 0.000 2.158 19 E HA 0.612 4.961 4.350 -0.002 0.000 0.271 19 E C -0.554 175.798 176.600 -0.415 0.000 0.911 19 E CA -0.475 55.780 56.400 -0.240 0.000 0.767 19 E CB 2.098 31.708 29.700 -0.151 0.000 1.120 19 E HN 0.805 nan 8.360 nan 0.000 0.405 20 G N 1.349 109.661 108.800 -0.815 0.000 2.563 20 G HA2 0.471 4.430 3.960 -0.002 0.000 0.302 20 G HA3 0.471 4.430 3.960 -0.002 0.000 0.302 20 G C -1.308 173.093 174.900 -0.832 0.000 1.301 20 G CA -0.434 44.014 45.100 -1.086 0.000 0.965 20 G HN 0.332 nan 8.290 nan 0.000 0.480 21 D N 0.541 120.711 120.400 -0.383 0.000 2.602 21 D HA 0.378 5.017 4.640 -0.002 0.000 0.245 21 D C -1.260 175.071 176.300 0.051 0.000 1.325 21 D CA -0.231 53.709 54.000 -0.100 0.000 0.952 21 D CB 1.966 42.721 40.800 -0.075 0.000 1.317 21 D HN 0.168 nan 8.370 nan 0.000 0.577 22 V N 4.525 124.554 119.914 0.191 0.000 2.350 22 V HA 0.295 4.414 4.120 -0.002 0.000 0.285 22 V C 0.298 176.526 176.094 0.223 0.000 1.014 22 V CA -0.800 61.608 62.300 0.181 0.000 0.831 22 V CB 1.123 32.974 31.823 0.046 0.000 1.000 22 V HN 0.660 nan 8.190 nan 0.000 0.433 23 N N 4.123 122.960 118.700 0.227 0.000 2.721 23 N HA -0.221 4.518 4.740 -0.002 0.000 0.249 23 N C 1.189 176.734 175.510 0.058 0.000 1.072 23 N CA 1.819 54.982 53.050 0.189 0.000 0.710 23 N CB -1.021 37.618 38.487 0.254 0.000 0.993 23 N HN 1.445 nan 8.380 nan 0.000 0.547 24 G N -1.962 106.854 108.800 0.026 0.000 2.199 24 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.254 24 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.254 24 G C -0.243 174.583 174.900 -0.123 0.000 0.982 24 G CA 0.343 45.399 45.100 -0.073 0.000 0.632 24 G HN 0.671 nan 8.290 nan 0.000 0.529 25 H N 1.749 120.847 119.070 0.047 0.000 2.934 25 H HA 0.297 4.852 4.556 -0.002 0.000 0.273 25 H C 0.516 175.928 175.328 0.140 0.000 1.121 25 H CA 0.227 56.316 56.048 0.069 0.000 1.451 25 H CB 0.510 30.295 29.762 0.040 0.000 1.469 25 H HN 0.339 nan 8.280 nan 0.000 0.476 26 K N 3.981 124.484 120.400 0.172 0.000 2.174 26 K HA 0.363 4.682 4.320 -0.002 0.000 0.275 26 K C -0.363 176.355 176.600 0.195 0.000 1.015 26 K CA -0.386 55.951 56.287 0.083 0.000 0.933 26 K CB 1.130 33.630 32.500 0.000 0.000 1.025 26 K HN 0.396 nan 8.250 nan 0.000 0.463 27 F N -2.335 117.591 119.950 -0.040 0.000 2.693 27 F HA 0.539 5.065 4.527 -0.002 0.000 0.309 27 F C -1.104 174.669 175.800 -0.044 0.000 1.129 27 F CA -1.000 56.970 58.000 -0.051 0.000 0.948 27 F CB 1.394 40.334 39.000 -0.099 0.000 1.315 27 F HN 0.222 nan 8.300 nan 0.000 0.447 28 S N 1.011 116.786 115.700 0.126 0.000 2.536 28 S HA 0.835 5.304 4.470 -0.002 0.000 0.287 28 S C -1.379 173.332 174.600 0.185 0.000 1.101 28 S CA -0.771 57.466 58.200 0.062 0.000 0.950 28 S CB 2.083 65.306 63.200 0.040 0.000 1.056 28 S HN 0.637 nan 8.310 nan 0.000 0.481 29 V N 2.107 122.132 119.914 0.185 0.000 2.588 29 V HA 0.614 4.733 4.120 -0.002 0.000 0.304 29 V C -0.462 175.786 176.094 0.258 0.000 1.042 29 V CA -0.556 61.913 62.300 0.282 0.000 0.877 29 V CB 2.149 34.176 31.823 0.341 0.000 0.996 29 V HN 0.873 nan 8.190 nan 0.000 0.425 30 S N 2.197 118.063 115.700 0.276 0.000 2.482 30 S HA 0.859 5.328 4.470 -0.002 0.000 0.303 30 S C 0.133 174.879 174.600 0.244 0.000 1.091 30 S CA -0.491 57.837 58.200 0.214 0.000 1.057 30 S CB 1.880 65.155 63.200 0.125 0.000 1.031 30 S HN 1.117 nan 8.310 nan 0.000 0.485 31 G N 1.401 110.302 108.800 0.167 0.000 2.571 31 G HA2 0.706 4.665 3.960 -0.002 0.000 0.304 31 G HA3 0.706 4.665 3.960 -0.002 0.000 0.304 31 G C -1.534 173.244 174.900 -0.204 0.000 1.314 31 G CA -0.659 44.350 45.100 -0.152 0.000 0.975 31 G HN 0.588 nan 8.290 nan 0.000 0.485 32 E N -0.396 119.611 120.200 -0.321 0.000 2.356 32 E HA 0.702 5.051 4.350 -0.002 0.000 0.275 32 E C -0.042 176.392 176.600 -0.276 0.000 0.904 32 E CA -0.761 55.507 56.400 -0.221 0.000 0.757 32 E CB 2.737 32.351 29.700 -0.142 0.000 1.232 32 E HN 0.922 nan 8.360 nan 0.000 0.442 33 G N 1.368 110.040 108.800 -0.215 0.000 2.441 33 G HA2 0.330 4.289 3.960 -0.002 0.000 0.225 33 G HA3 0.330 4.289 3.960 -0.002 0.000 0.225 33 G C -1.656 173.132 174.900 -0.187 0.000 1.200 33 G CA -0.587 44.386 45.100 -0.212 0.000 0.947 33 G HN 0.585 nan 8.290 nan 0.000 0.484 34 E N -1.338 118.729 120.200 -0.220 0.000 2.413 34 E HA 0.630 4.979 4.350 -0.002 0.000 0.277 34 E C -0.593 175.787 176.600 -0.368 0.000 0.958 34 E CA -0.926 55.337 56.400 -0.228 0.000 0.779 34 E CB 1.946 31.572 29.700 -0.124 0.000 1.278 34 E HN 1.220 nan 8.360 nan 0.000 0.456 35 G N 0.490 108.996 108.800 -0.490 0.000 2.542 35 G HA2 0.458 4.417 3.960 -0.002 0.000 0.311 35 G HA3 0.458 4.417 3.960 -0.002 0.000 0.311 35 G C -1.549 173.315 174.900 -0.060 0.000 1.298 35 G CA -0.485 44.189 45.100 -0.709 0.000 0.973 35 G HN 0.431 nan 8.290 nan 0.000 0.487 36 D N 1.505 121.965 120.400 0.100 0.000 2.378 36 D HA 0.446 5.085 4.640 -0.002 0.000 0.265 36 D C 1.203 177.689 176.300 0.310 0.000 1.229 36 D CA -0.159 53.998 54.000 0.261 0.000 0.914 36 D CB 1.262 42.220 40.800 0.263 0.000 1.140 36 D HN 0.363 nan 8.370 nan 0.000 0.516 37 A N 1.960 125.023 122.820 0.405 0.000 2.070 37 A HA -0.124 4.195 4.320 -0.002 0.000 0.220 37 A C 1.997 179.644 177.584 0.106 0.000 1.159 37 A CA 1.459 53.667 52.037 0.286 0.000 0.656 37 A CB -0.314 18.835 19.000 0.250 0.000 0.800 37 A HN 0.505 nan 8.150 nan 0.000 0.453 38 T N -1.199 113.351 114.554 -0.007 0.000 2.803 38 T HA -0.167 4.182 4.350 -0.002 0.000 0.269 38 T C 0.924 175.323 174.700 -0.501 0.000 1.052 38 T CA 1.861 63.766 62.100 -0.325 0.000 1.136 38 T CB -0.387 68.146 68.868 -0.558 0.000 0.864 38 T HN 0.695 nan 8.240 nan 0.000 0.467 39 Y N -0.438 119.951 120.300 0.147 0.000 2.557 39 Y HA 0.470 5.020 4.550 -0.001 0.000 0.247 39 Y C 1.630 177.659 175.900 0.215 0.000 1.164 39 Y CA -0.753 57.446 58.100 0.164 0.000 1.218 39 Y CB 0.016 38.584 38.460 0.179 0.000 1.210 39 Y HN 0.196 nan 8.280 nan 0.000 0.529 40 G N 1.552 110.504 108.800 0.252 0.000 2.283 40 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.280 40 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.280 40 G C 0.134 175.140 174.900 0.177 0.000 1.029 40 G CA 0.513 45.741 45.100 0.213 0.000 0.840 40 G HN 0.373 nan 8.290 nan 0.000 0.505 41 K N -0.173 120.301 120.400 0.125 0.000 2.235 41 K HA 0.716 5.035 4.320 -0.002 0.000 0.266 41 K C -0.158 176.298 176.600 -0.240 0.000 0.980 41 K CA -0.928 55.257 56.287 -0.171 0.000 0.849 41 K CB 0.633 33.131 32.500 -0.004 0.000 1.098 41 K HN 0.158 nan 8.250 nan 0.000 0.445 42 L N 3.438 124.432 121.223 -0.382 0.000 2.362 42 L HA 0.437 4.776 4.340 -0.002 0.000 0.275 42 L C -0.533 176.151 176.870 -0.311 0.000 0.998 42 L CA -0.795 53.848 54.840 -0.328 0.000 0.820 42 L CB 2.238 44.145 42.059 -0.253 0.000 1.270 42 L HN 0.738 nan 8.230 nan 0.000 0.415 43 T N 1.619 116.016 114.554 -0.261 0.000 2.815 43 T HA 0.793 5.142 4.350 -0.002 0.000 0.289 43 T C -0.665 173.903 174.700 -0.220 0.000 1.000 43 T CA -0.601 61.371 62.100 -0.212 0.000 0.958 43 T CB 0.919 69.685 68.868 -0.170 0.000 0.944 43 T HN 0.317 nan 8.240 nan 0.000 0.442 44 L N 2.042 123.132 121.223 -0.221 0.000 2.409 44 L HA 0.693 5.032 4.340 -0.002 0.000 0.262 44 L C -0.517 176.125 176.870 -0.381 0.000 0.992 44 L CA -1.018 53.608 54.840 -0.356 0.000 0.817 44 L CB 2.848 44.662 42.059 -0.409 0.000 1.350 44 L HN 0.617 nan 8.230 nan 0.000 0.411 45 K N 1.856 121.949 120.400 -0.511 0.000 2.426 45 K HA 0.644 4.963 4.320 -0.002 0.000 0.254 45 K C -1.835 174.459 176.600 -0.512 0.000 0.936 45 K CA -0.421 55.647 56.287 -0.365 0.000 0.801 45 K CB 1.368 33.752 32.500 -0.193 0.000 1.139 45 K HN 0.304 nan 8.250 nan 0.000 0.424 46 F N 4.161 124.059 119.950 -0.087 0.000 2.480 46 F HA 0.525 5.050 4.527 -0.002 0.000 0.329 46 F C 0.061 175.863 175.800 0.004 0.000 1.091 46 F CA -0.983 57.003 58.000 -0.022 0.000 0.972 46 F CB 1.382 40.382 39.000 0.000 0.000 1.150 46 F HN 0.171 nan 8.300 nan 0.000 0.467 47 I N 2.095 122.882 120.570 0.360 0.000 2.498 47 I HA 0.154 4.323 4.170 -0.002 0.000 0.290 47 I C -0.664 175.740 176.117 0.479 0.000 1.032 47 I CA -0.739 60.771 61.300 0.350 0.000 1.073 47 I CB 1.564 39.677 38.000 0.188 0.000 1.251 47 I HN 0.594 nan 8.210 nan 0.000 0.426 48 C N 6.203 125.830 119.300 0.545 0.000 2.442 48 C HA 0.275 4.734 4.460 -0.002 0.000 0.362 48 C C 1.792 176.915 174.990 0.222 0.000 1.242 48 C CA -0.053 59.171 59.018 0.343 0.000 1.741 48 C CB -0.830 27.040 27.740 0.217 0.000 2.378 48 C HN 0.962 nan 8.230 nan 0.000 0.549 49 T N 0.728 115.389 114.554 0.180 0.000 3.129 49 T HA -0.016 4.333 4.350 -0.002 0.000 0.251 49 T C 1.078 175.836 174.700 0.097 0.000 1.117 49 T CA 0.998 63.172 62.100 0.125 0.000 1.034 49 T CB -0.374 68.558 68.868 0.105 0.000 0.968 49 T HN 0.840 nan 8.240 nan 0.000 0.526 50 T N -2.243 112.374 114.554 0.105 0.000 3.092 50 T HA 0.634 4.983 4.350 -0.002 0.000 0.258 50 T C 1.288 176.030 174.700 0.070 0.000 1.031 50 T CA 0.082 62.233 62.100 0.084 0.000 0.925 50 T CB 0.231 69.159 68.868 0.100 0.000 1.036 50 T HN 0.803 nan 8.240 nan 0.000 0.544 51 G N 1.916 110.759 108.800 0.071 0.000 2.659 51 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.214 51 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.214 51 G C -0.843 174.079 174.900 0.037 0.000 1.191 51 G CA -0.481 44.649 45.100 0.051 0.000 1.141 51 G HN 0.597 nan 8.290 nan 0.000 0.581 52 K N 0.668 121.067 120.400 -0.002 0.000 2.339 52 K HA 0.533 4.852 4.320 -0.002 0.000 0.286 52 K C 0.019 176.543 176.600 -0.126 0.000 1.050 52 K CA -0.642 55.613 56.287 -0.054 0.000 0.956 52 K CB 0.777 33.232 32.500 -0.076 0.000 0.990 52 K HN 0.530 nan 8.250 nan 0.000 0.475 53 L N 8.083 129.170 121.223 -0.227 0.000 2.462 53 L HA 0.142 4.481 4.340 -0.002 0.000 0.272 53 L C -1.732 174.897 176.870 -0.402 0.000 1.166 53 L CA -1.102 53.449 54.840 -0.481 0.000 0.880 53 L CB 0.931 42.480 42.059 -0.851 0.000 1.142 53 L HN 0.663 nan 8.230 nan 0.000 0.473 54 P HA 0.007 nan 4.420 nan 0.000 0.249 54 P C -0.359 176.601 177.300 -0.566 0.000 1.229 54 P CA 0.463 63.312 63.100 -0.418 0.000 0.788 54 P CB 0.095 31.527 31.700 -0.447 0.000 1.072 55 V N -5.031 114.484 119.914 -0.664 0.000 3.074 55 V HA 0.721 4.840 4.120 -0.002 0.000 0.314 55 V C -3.189 172.619 176.094 -0.477 0.000 1.117 55 V CA -3.380 58.514 62.300 -0.678 0.000 1.014 55 V CB 1.475 32.935 31.823 -0.605 0.000 1.057 55 V HN -0.343 nan 8.190 nan 0.000 0.438 56 P HA 0.229 nan 4.420 nan 0.000 0.271 56 P C -0.112 177.130 177.300 -0.098 0.000 1.216 56 P CA 0.147 63.180 63.100 -0.112 0.000 0.771 56 P CB 0.441 32.094 31.700 -0.079 0.000 0.864 57 W N 4.186 125.503 121.300 0.029 0.000 2.321 57 W HA -0.159 4.500 4.660 -0.002 0.000 0.306 57 W C -0.635 175.884 176.519 -0.001 0.000 1.217 57 W CA 1.505 58.871 57.345 0.036 0.000 1.257 57 W CB -2.437 27.130 29.460 0.178 0.000 1.145 57 W HN 0.541 nan 8.180 nan 0.000 0.509 58 P HA -0.205 nan 4.420 nan 0.000 0.218 58 P C 1.555 178.889 177.300 0.057 0.000 1.146 58 P CA 2.758 65.915 63.100 0.094 0.000 0.813 58 P CB -0.562 31.158 31.700 0.034 0.000 0.778 59 T N -4.145 110.392 114.554 -0.027 0.000 3.085 59 T HA 0.020 4.369 4.350 -0.002 0.000 0.263 59 T C 1.427 176.350 174.700 0.372 0.000 1.127 59 T CA 0.703 62.887 62.100 0.140 0.000 1.103 59 T CB -0.850 68.056 68.868 0.064 0.000 0.921 59 T HN 0.080 nan 8.240 nan 0.000 0.510 60 L N 0.132 121.489 121.223 0.223 0.000 2.616 60 L HA 0.264 4.603 4.340 -0.002 0.000 0.229 60 L C 2.449 179.402 176.870 0.140 0.000 1.110 60 L CA -0.112 54.834 54.840 0.178 0.000 0.884 60 L CB -0.052 42.039 42.059 0.054 0.000 1.115 60 L HN 0.104 nan 8.230 nan 0.000 0.481 61 V N 0.761 120.771 119.914 0.160 0.000 2.252 61 V HA -0.345 3.774 4.120 -0.002 0.000 0.249 61 V C 2.808 178.980 176.094 0.129 0.000 1.056 61 V CA 2.841 65.195 62.300 0.091 0.000 1.022 61 V CB -0.951 30.943 31.823 0.119 0.000 0.641 61 V HN 0.681 nan 8.190 nan 0.000 0.445 62 T N -3.365 111.337 114.554 0.247 0.000 2.915 62 T HA -0.186 4.163 4.350 -0.002 0.000 0.269 62 T C 1.716 176.573 174.700 0.263 0.000 1.071 62 T CA 1.928 64.194 62.100 0.277 0.000 1.132 62 T CB -0.570 68.561 68.868 0.438 0.000 0.878 62 T HN 0.474 nan 8.240 nan 0.000 0.479 63 T N 1.875 116.575 114.554 0.243 0.000 2.770 63 T HA 0.275 4.624 4.350 -0.002 0.000 0.263 63 T C 0.996 175.775 174.700 0.132 0.000 1.039 63 T CA 0.378 62.594 62.100 0.192 0.000 1.142 63 T CB -0.364 68.603 68.868 0.164 0.000 0.868 63 T HN 0.301 nan 8.240 nan 0.000 0.435 69 Q N 0.367 120.130 119.800 -0.062 0.000 2.515 69 Q HA -0.052 4.287 4.340 -0.002 0.000 0.212 69 Q C 2.102 177.755 176.000 -0.578 0.000 0.970 69 Q CA 1.579 57.104 55.803 -0.464 0.000 0.941 69 Q CB 0.004 28.164 28.738 -0.964 0.000 0.998 69 Q HN 1.122 nan 8.270 nan 0.000 0.518 70 C N -1.362 117.779 119.300 -0.265 0.000 2.430 70 C HA -0.042 4.417 4.460 -0.002 0.000 0.288 70 C C 1.624 176.193 174.990 -0.702 0.000 1.448 70 C CA -0.166 58.626 59.018 -0.375 0.000 1.784 70 C CB -1.384 26.183 27.740 -0.287 0.000 1.776 70 C HN 0.269 nan 8.230 nan 0.000 0.547 71 F N 1.945 121.790 119.950 -0.175 0.000 2.765 71 F HA 0.215 4.742 4.527 -0.000 0.000 0.302 71 F C 1.594 177.364 175.800 -0.050 0.000 1.111 71 F CA -0.037 57.919 58.000 -0.074 0.000 1.359 71 F CB -0.481 38.539 39.000 0.034 0.000 1.097 71 F HN 0.019 nan 8.300 nan 0.000 0.577 72 S N 1.079 116.804 115.700 0.043 0.000 2.558 72 S HA -0.007 4.462 4.470 -0.002 0.000 0.288 72 S C 0.596 175.262 174.600 0.111 0.000 1.318 72 S CA -0.436 57.797 58.200 0.056 0.000 1.056 72 S CB 0.351 63.581 63.200 0.050 0.000 0.853 72 S HN 0.279 nan 8.310 nan 0.000 0.505 73 R N 2.341 122.875 120.500 0.057 0.000 2.242 73 R HA 0.145 4.484 4.340 -0.002 0.000 0.334 73 R C -1.472 174.813 176.300 -0.025 0.000 1.071 73 R CA -0.167 55.965 56.100 0.053 0.000 0.922 73 R CB 0.060 30.387 30.300 0.044 0.000 1.023 73 R HN 0.557 nan 8.270 nan 0.000 0.458 74 Y N 6.464 126.736 120.300 -0.048 0.000 2.350 74 Y HA 0.266 4.816 4.550 -0.000 0.000 0.340 74 Y C -1.707 174.132 175.900 -0.101 0.000 1.006 74 Y CA -2.267 55.784 58.100 -0.082 0.000 1.166 74 Y CB 1.138 39.550 38.460 -0.080 0.000 1.168 74 Y HN 0.593 nan 8.280 nan 0.000 0.502 75 P HA -0.092 nan 4.420 nan 0.000 0.267 75 P C 0.507 177.767 177.300 -0.066 0.000 1.201 75 P CA 0.328 63.383 63.100 -0.074 0.000 0.775 75 P CB 0.838 32.440 31.700 -0.163 0.000 0.854 76 D N 1.361 121.773 120.400 0.021 0.000 2.149 76 D HA -0.271 4.368 4.640 -0.002 0.000 0.194 76 D C 1.495 177.820 176.300 0.041 0.000 1.001 76 D CA 1.474 55.498 54.000 0.040 0.000 0.849 76 D CB -0.258 40.583 40.800 0.068 0.000 0.939 76 D HN 0.579 nan 8.370 nan 0.000 0.449 77 H N -0.735 118.360 119.070 0.042 0.000 2.559 77 H HA 0.031 4.586 4.556 -0.002 0.000 0.273 77 H C 1.149 176.531 175.328 0.088 0.000 1.000 77 H CA 0.588 56.666 56.048 0.050 0.000 1.195 77 H CB -0.276 29.508 29.762 0.037 0.000 1.368 77 H HN 0.334 nan 8.280 nan 0.000 0.592 78 M N 0.293 119.705 119.600 -0.312 0.000 2.347 78 M HA 0.148 4.627 4.480 -0.002 0.000 0.302 78 M C 1.384 177.729 176.300 0.075 0.000 1.051 78 M CA -0.100 55.153 55.300 -0.079 0.000 0.988 78 M CB 0.685 33.146 32.600 -0.231 0.000 1.475 78 M HN 0.017 nan 8.290 nan 0.000 0.530 79 K N 1.212 121.607 120.400 -0.008 0.000 2.280 79 K HA -0.128 4.191 4.320 -0.002 0.000 0.202 79 K C 1.817 178.316 176.600 -0.170 0.000 1.047 79 K CA 0.901 57.148 56.287 -0.068 0.000 0.942 79 K CB -0.003 32.469 32.500 -0.047 0.000 0.739 79 K HN 0.458 nan 8.250 nan 0.000 0.457 80 Q N 0.230 119.908 119.800 -0.203 0.000 2.466 80 Q HA -0.112 4.227 4.340 -0.002 0.000 0.210 80 Q C 0.226 175.899 176.000 -0.545 0.000 0.961 80 Q CA 1.165 56.759 55.803 -0.348 0.000 0.953 80 Q CB 0.053 28.573 28.738 -0.363 0.000 1.011 80 Q HN 0.481 nan 8.270 nan 0.000 0.516 81 H N -0.018 118.946 119.070 -0.176 0.000 2.785 81 H HA 0.207 4.763 4.556 0.000 0.000 0.268 81 H C -0.628 174.504 175.328 -0.326 0.000 1.153 81 H CA -0.328 55.606 56.048 -0.190 0.000 1.111 81 H CB 0.799 30.423 29.762 -0.230 0.000 1.633 81 H HN 0.209 nan 8.280 nan 0.000 0.576 82 D N 1.053 121.156 120.400 -0.495 0.000 2.494 82 D HA -0.038 4.601 4.640 -0.002 0.000 0.217 82 D C 0.981 177.075 176.300 -0.343 0.000 1.153 82 D CA -0.544 52.970 54.000 -0.811 0.000 0.954 82 D CB -0.245 39.923 40.800 -1.052 0.000 1.034 82 D HN 0.099 nan 8.370 nan 0.000 0.518 83 F N 3.460 123.175 119.950 -0.393 0.000 2.134 83 F HA -0.147 4.379 4.527 -0.002 0.000 0.299 83 F C 1.202 176.798 175.800 -0.341 0.000 1.097 83 F CA 1.363 59.127 58.000 -0.393 0.000 1.264 83 F CB -0.186 38.495 39.000 -0.532 0.000 1.001 83 F HN 0.220 nan 8.300 nan 0.000 0.479 84 F N 1.099 120.951 119.950 -0.164 0.000 2.126 84 F HA -0.151 4.376 4.527 -0.001 0.000 0.299 84 F C 2.344 178.035 175.800 -0.183 0.000 1.096 84 F CA 1.763 59.638 58.000 -0.209 0.000 1.255 84 F CB -0.940 38.023 39.000 -0.062 0.000 0.997 84 F HN -0.120 nan 8.300 nan 0.000 0.479 85 K N 0.098 120.446 120.400 -0.087 0.000 2.228 85 K HA -0.065 4.254 4.320 -0.002 0.000 0.202 85 K C 2.258 178.820 176.600 -0.063 0.000 1.051 85 K CA 1.176 57.405 56.287 -0.098 0.000 0.960 85 K CB -0.306 32.067 32.500 -0.212 0.000 0.743 85 K HN 0.298 nan 8.250 nan 0.000 0.458 86 S N 1.014 116.597 115.700 -0.195 0.000 2.419 86 S HA -0.100 4.369 4.470 -0.002 0.000 0.233 86 S C 1.949 176.452 174.600 -0.163 0.000 1.016 86 S CA 1.222 59.311 58.200 -0.185 0.000 0.974 86 S CB -0.542 62.520 63.200 -0.229 0.000 0.786 86 S HN 0.176 nan 8.310 nan 0.000 0.492 87 V N -1.962 117.824 119.914 -0.215 0.000 3.647 87 V HA 0.437 4.556 4.120 -0.002 0.000 0.279 87 V C 0.543 176.640 176.094 0.005 0.000 1.314 87 V CA -0.431 61.787 62.300 -0.137 0.000 1.125 87 V CB -0.771 30.916 31.823 -0.226 0.000 0.907 87 V HN 0.302 nan 8.190 nan 0.000 0.434 88 M N 2.786 122.426 119.600 0.066 0.000 2.216 88 M HA 0.427 4.906 4.480 -0.002 0.000 0.356 88 M C -1.831 174.491 176.300 0.037 0.000 1.205 88 M CA -2.166 53.225 55.300 0.152 0.000 1.122 88 M CB 1.265 34.084 32.600 0.365 0.000 1.571 88 M HN 0.069 nan 8.290 nan 0.000 0.464 89 P HA 0.120 nan 4.420 nan 0.000 0.272 89 P C 0.790 178.176 177.300 0.143 0.000 1.276 89 P CA 0.339 63.498 63.100 0.100 0.000 0.871 89 P CB 0.379 32.024 31.700 -0.091 0.000 1.313 90 E N 0.987 121.230 120.200 0.072 0.000 2.160 90 E HA 0.030 4.379 4.350 -0.002 0.000 0.195 90 E C 0.845 177.480 176.600 0.058 0.000 0.991 90 E CA 1.106 57.541 56.400 0.058 0.000 0.810 90 E CB -0.287 29.435 29.700 0.038 0.000 0.742 90 E HN 0.189 nan 8.360 nan 0.000 0.466 91 G N -0.886 107.953 108.800 0.065 0.000 2.566 91 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.599 91 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.599 91 G C -1.083 173.860 174.900 0.071 0.000 1.292 91 G CA -0.387 44.712 45.100 -0.003 0.000 0.922 91 G HN 0.303 nan 8.290 nan 0.000 0.514 92 Y N -2.846 117.528 120.300 0.123 0.000 2.581 92 Y HA 0.781 5.329 4.550 -0.002 0.000 0.345 92 Y C -0.030 175.975 175.900 0.175 0.000 1.036 92 Y CA -1.660 56.546 58.100 0.176 0.000 1.042 92 Y CB 1.181 39.816 38.460 0.292 0.000 1.289 92 Y HN 0.681 nan 8.280 nan 0.000 0.471 93 V N 2.790 122.930 119.914 0.376 0.000 2.546 93 V HA 0.283 4.402 4.120 -0.002 0.000 0.284 93 V C -0.380 175.959 176.094 0.408 0.000 1.050 93 V CA -0.365 62.109 62.300 0.290 0.000 0.981 93 V CB 1.234 33.171 31.823 0.190 0.000 0.990 93 V HN 0.857 nan 8.190 nan 0.000 0.474 94 Q N 3.741 123.758 119.800 0.361 0.000 2.333 94 Q HA 0.512 4.851 4.340 -0.002 0.000 0.268 94 Q C -0.954 175.178 176.000 0.220 0.000 1.007 94 Q CA -0.504 55.502 55.803 0.338 0.000 0.810 94 Q CB 1.619 30.615 28.738 0.431 0.000 1.264 94 Q HN 0.808 nan 8.270 nan 0.000 0.452 95 E N 2.936 123.242 120.200 0.178 0.000 2.256 95 E HA 0.586 4.935 4.350 -0.002 0.000 0.267 95 E C -1.062 175.617 176.600 0.131 0.000 0.892 95 E CA -0.833 55.647 56.400 0.133 0.000 0.775 95 E CB 2.106 31.867 29.700 0.102 0.000 1.207 95 E HN 0.427 nan 8.360 nan 0.000 0.420 96 R N 0.772 121.335 120.500 0.105 0.000 2.740 96 R HA 0.517 4.856 4.340 -0.002 0.000 0.273 96 R C -1.161 175.146 176.300 0.010 0.000 0.998 96 R CA -0.834 55.316 56.100 0.084 0.000 0.900 96 R CB 2.460 32.823 30.300 0.104 0.000 1.223 96 R HN 0.421 nan 8.270 nan 0.000 0.466 97 T N 2.421 116.950 114.554 -0.042 0.000 2.807 97 T HA 0.533 4.882 4.350 -0.002 0.000 0.279 97 T C -0.096 174.384 174.700 -0.366 0.000 0.993 97 T CA -0.505 61.444 62.100 -0.251 0.000 0.970 97 T CB 1.041 69.674 68.868 -0.393 0.000 0.950 97 T HN 0.310 nan 8.240 nan 0.000 0.441 98 I N 3.441 123.710 120.570 -0.501 0.000 2.382 98 I HA 0.388 4.557 4.170 -0.002 0.000 0.285 98 I C -0.988 174.698 176.117 -0.718 0.000 1.007 98 I CA -0.747 60.149 61.300 -0.673 0.000 1.142 98 I CB 1.015 38.558 38.000 -0.762 0.000 1.289 98 I HN 0.534 nan 8.210 nan 0.000 0.453 99 F N 6.017 125.734 119.950 -0.388 0.000 2.371 99 F HA 0.394 4.920 4.527 -0.002 0.000 0.363 99 F C -0.052 175.521 175.800 -0.379 0.000 1.122 99 F CA -0.450 57.387 58.000 -0.271 0.000 1.129 99 F CB 0.463 39.391 39.000 -0.122 0.000 1.173 99 F HN 0.229 nan 8.300 nan 0.000 0.489 100 F N 3.130 123.062 119.950 -0.031 0.000 2.438 100 F HA 0.212 4.738 4.527 -0.001 0.000 0.360 100 F C 0.775 176.577 175.800 0.004 0.000 1.118 100 F CA -0.783 57.209 58.000 -0.013 0.000 1.164 100 F CB 0.581 39.570 39.000 -0.019 0.000 1.131 100 F HN 0.352 nan 8.300 nan 0.000 0.527 101 K N 4.051 124.540 120.400 0.147 0.000 2.484 101 K HA -0.080 4.239 4.320 -0.002 0.000 0.280 101 K C 0.166 176.816 176.600 0.084 0.000 1.013 101 K CA 0.364 56.702 56.287 0.085 0.000 1.029 101 K CB 0.180 32.714 32.500 0.057 0.000 0.902 101 K HN 0.720 nan 8.250 nan 0.000 0.481 102 D N 1.797 122.224 120.400 0.045 0.000 2.945 102 D HA -0.211 4.428 4.640 -0.002 0.000 0.225 102 D C -0.406 175.912 176.300 0.030 0.000 1.158 102 D CA 1.351 55.369 54.000 0.030 0.000 0.805 102 D CB -0.511 40.308 40.800 0.033 0.000 1.098 102 D HN 0.709 nan 8.370 nan 0.000 0.426 103 D N -2.042 118.370 120.400 0.020 0.000 3.236 103 D HA 0.523 5.162 4.640 -0.002 0.000 0.325 103 D C 0.625 176.790 176.300 -0.225 0.000 1.352 103 D CA 0.283 54.261 54.000 -0.037 0.000 0.979 103 D CB 0.537 41.372 40.800 0.058 0.000 1.410 103 D HN 0.008 nan 8.370 nan 0.000 0.588 104 G N -0.770 107.593 108.800 -0.728 0.000 2.508 104 G HA2 0.491 4.450 3.960 -0.002 0.000 0.278 104 G HA3 0.491 4.450 3.960 -0.002 0.000 0.278 104 G C -0.483 173.882 174.900 -0.892 0.000 1.389 104 G CA -0.246 44.064 45.100 -1.315 0.000 1.050 104 G HN 0.656 nan 8.290 nan 0.000 0.522 105 N N -2.822 115.480 118.700 -0.664 0.000 2.242 105 N HA 0.466 5.205 4.740 -0.002 0.000 0.292 105 N C -1.799 173.845 175.510 0.223 0.000 1.125 105 N CA -0.838 52.106 53.050 -0.177 0.000 0.783 105 N CB 1.621 39.923 38.487 -0.307 0.000 1.558 105 N HN 0.315 nan 8.380 nan 0.000 0.472 106 Y N 0.215 120.629 120.300 0.190 0.000 2.342 106 Y HA 0.480 5.029 4.550 -0.002 0.000 0.334 106 Y C 0.090 175.967 175.900 -0.039 0.000 1.067 106 Y CA -0.989 57.210 58.100 0.166 0.000 1.128 106 Y CB 1.436 40.032 38.460 0.226 0.000 1.200 106 Y HN 0.401 nan 8.280 nan 0.000 0.464 107 K N 1.948 122.436 120.400 0.147 0.000 2.323 107 K HA 0.557 4.876 4.320 -0.002 0.000 0.259 107 K C -0.631 176.001 176.600 0.053 0.000 0.947 107 K CA -0.711 55.602 56.287 0.042 0.000 0.819 107 K CB 1.820 34.324 32.500 0.007 0.000 1.109 107 K HN 0.749 nan 8.250 nan 0.000 0.429 108 T N 0.193 114.780 114.554 0.054 0.000 2.876 108 T HA 0.619 4.968 4.350 -0.002 0.000 0.289 108 T C -0.658 174.080 174.700 0.064 0.000 1.014 108 T CA -1.170 60.963 62.100 0.056 0.000 0.986 108 T CB 1.373 70.292 68.868 0.085 0.000 1.021 108 T HN 0.726 nan 8.240 nan 0.000 0.458 109 R N 1.026 121.559 120.500 0.055 0.000 2.574 109 R HA 0.848 5.187 4.340 -0.002 0.000 0.288 109 R C -1.347 174.996 176.300 0.072 0.000 1.004 109 R CA -1.135 55.007 56.100 0.070 0.000 0.895 109 R CB 1.802 32.133 30.300 0.053 0.000 1.191 109 R HN 0.861 nan 8.270 nan 0.000 0.444 110 A N 1.955 124.836 122.820 0.102 0.000 2.475 110 A HA 0.500 4.819 4.320 -0.002 0.000 0.301 110 A C -1.341 176.299 177.584 0.093 0.000 1.059 110 A CA -0.826 51.270 52.037 0.097 0.000 0.710 110 A CB 2.067 21.143 19.000 0.126 0.000 1.288 110 A HN 0.862 nan 8.150 nan 0.000 0.408 111 E N 1.506 121.736 120.200 0.050 0.000 2.165 111 E HA 0.564 4.913 4.350 -0.002 0.000 0.266 111 E C -1.701 174.868 176.600 -0.052 0.000 0.889 111 E CA -0.445 55.963 56.400 0.013 0.000 0.756 111 E CB 1.447 31.156 29.700 0.015 0.000 1.131 111 E HN 0.383 nan 8.360 nan 0.000 0.411 112 V N 6.077 125.880 119.914 -0.186 0.000 2.378 112 V HA 0.466 4.585 4.120 -0.002 0.000 0.288 112 V C -0.331 175.566 176.094 -0.329 0.000 1.016 112 V CA -0.500 61.610 62.300 -0.317 0.000 0.840 112 V CB 1.023 32.480 31.823 -0.609 0.000 0.994 112 V HN 0.749 nan 8.190 nan 0.000 0.431 113 K N 3.310 123.597 120.400 -0.189 0.000 2.615 113 K HA 0.579 4.898 4.320 -0.002 0.000 0.291 113 K C -1.650 174.888 176.600 -0.103 0.000 1.017 113 K CA -0.939 55.296 56.287 -0.086 0.000 0.882 113 K CB 1.378 33.868 32.500 -0.015 0.000 1.522 113 K HN 0.183 nan 8.250 nan 0.000 0.412 114 F N 1.552 121.481 119.950 -0.035 0.000 2.412 114 F HA 0.237 4.763 4.527 -0.001 0.000 0.348 114 F C 0.336 176.121 175.800 -0.025 0.000 1.102 114 F CA 0.081 58.059 58.000 -0.036 0.000 1.196 114 F CB 1.124 40.084 39.000 -0.066 0.000 1.144 114 F HN 0.301 nan 8.300 nan 0.000 0.541 115 E N 3.033 123.309 120.200 0.126 0.000 2.183 115 E HA 0.379 4.728 4.350 -0.002 0.000 0.250 115 E C 0.727 177.392 176.600 0.108 0.000 0.901 115 E CA 0.026 56.480 56.400 0.090 0.000 0.741 115 E CB 1.115 30.840 29.700 0.040 0.000 1.182 115 E HN 0.833 nan 8.360 nan 0.000 0.425 116 G N 4.868 113.730 108.800 0.104 0.000 2.561 116 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.289 116 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.289 116 G C 0.498 175.482 174.900 0.141 0.000 1.169 116 G CA 0.464 45.611 45.100 0.080 0.000 0.980 116 G HN 0.606 nan 8.290 nan 0.000 0.550 117 D N 0.707 121.182 120.400 0.125 0.000 2.328 117 D HA 0.207 4.846 4.640 -0.002 0.000 0.221 117 D C 0.815 177.274 176.300 0.265 0.000 1.072 117 D CA 1.148 55.248 54.000 0.166 0.000 0.850 117 D CB -0.197 40.645 40.800 0.069 0.000 0.922 117 D HN 0.435 nan 8.370 nan 0.000 0.516 118 T N 1.927 116.599 114.554 0.197 0.000 2.794 118 T HA 0.259 4.608 4.350 -0.002 0.000 0.280 118 T C -0.199 174.405 174.700 -0.160 0.000 0.987 118 T CA -0.804 61.325 62.100 0.048 0.000 0.993 118 T CB 1.979 70.859 68.868 0.020 0.000 0.939 118 T HN 0.060 nan 8.240 nan 0.000 0.449 119 L N 5.981 127.000 121.223 -0.340 0.000 2.313 119 L HA 0.544 4.883 4.340 -0.002 0.000 0.282 119 L C -0.288 176.473 176.870 -0.183 0.000 1.092 119 L CA -0.317 54.199 54.840 -0.540 0.000 0.831 119 L CB 0.297 42.135 42.059 -0.369 0.000 1.159 119 L HN 0.551 nan 8.230 nan 0.000 0.442 120 V N 3.242 123.055 119.914 -0.168 0.000 2.555 120 V HA 0.544 4.663 4.120 -0.002 0.000 0.302 120 V C -0.390 175.681 176.094 -0.038 0.000 1.038 120 V CA -0.898 61.365 62.300 -0.061 0.000 0.887 120 V CB 1.748 33.547 31.823 -0.039 0.000 0.991 120 V HN 0.907 nan 8.190 nan 0.000 0.434 121 N N 3.969 122.680 118.700 0.019 0.000 2.518 121 N HA 0.474 5.213 4.740 -0.002 0.000 0.254 121 N C -0.755 174.789 175.510 0.057 0.000 0.979 121 N CA -0.751 52.326 53.050 0.045 0.000 0.930 121 N CB 1.171 39.720 38.487 0.103 0.000 1.152 121 N HN 0.744 nan 8.380 nan 0.000 0.505 122 R N 3.654 124.177 120.500 0.037 0.000 2.255 122 R HA 0.503 4.842 4.340 -0.002 0.000 0.326 122 R C -0.679 175.645 176.300 0.041 0.000 0.986 122 R CA -0.367 55.755 56.100 0.037 0.000 0.847 122 R CB 1.360 31.673 30.300 0.022 0.000 1.111 122 R HN 0.486 nan 8.270 nan 0.000 0.452 123 I N 1.471 122.063 120.570 0.037 0.000 2.608 123 I HA 0.305 4.474 4.170 -0.002 0.000 0.295 123 I C -0.307 175.804 176.117 -0.010 0.000 1.049 123 I CA -0.723 60.595 61.300 0.030 0.000 1.063 123 I CB 2.473 40.500 38.000 0.045 0.000 1.248 123 I HN 0.406 nan 8.210 nan 0.000 0.424 124 E N 5.613 125.803 120.200 -0.016 0.000 2.187 124 E HA 0.621 4.970 4.350 -0.002 0.000 0.268 124 E C -1.338 175.225 176.600 -0.063 0.000 0.896 124 E CA -0.765 55.601 56.400 -0.056 0.000 0.766 124 E CB 3.119 32.794 29.700 -0.040 0.000 1.142 124 E HN 0.394 nan 8.360 nan 0.000 0.408 125 L N 2.896 124.042 121.223 -0.129 0.000 2.362 125 L HA 0.568 4.907 4.340 -0.002 0.000 0.275 125 L C -1.357 175.432 176.870 -0.135 0.000 0.998 125 L CA -0.794 53.966 54.840 -0.133 0.000 0.820 125 L CB 1.173 43.110 42.059 -0.204 0.000 1.270 125 L HN 0.271 nan 8.230 nan 0.000 0.415 126 K N 3.284 123.657 120.400 -0.046 0.000 2.463 126 K HA 0.720 5.039 4.320 -0.002 0.000 0.255 126 K C -0.768 175.912 176.600 0.134 0.000 0.942 126 K CA -0.326 55.969 56.287 0.013 0.000 0.814 126 K CB 1.965 34.477 32.500 0.021 0.000 1.122 126 K HN 0.660 nan 8.250 nan 0.000 0.425 127 G N 4.789 113.717 108.800 0.213 0.000 2.470 127 G HA2 0.679 4.638 3.960 -0.002 0.000 0.320 127 G HA3 0.679 4.638 3.960 -0.002 0.000 0.320 127 G C -0.751 174.420 174.900 0.450 0.000 1.245 127 G CA -0.768 44.650 45.100 0.531 0.000 0.935 127 G HN 0.713 nan 8.290 nan 0.000 0.476 128 I N -1.344 119.453 120.570 0.378 0.000 3.074 128 I HA 0.713 4.882 4.170 -0.002 0.000 0.310 128 I C -0.613 175.524 176.117 0.033 0.000 1.153 128 I CA -1.042 60.385 61.300 0.212 0.000 0.993 128 I CB 2.662 40.722 38.000 0.100 0.000 1.237 128 I HN 0.421 nan 8.210 nan 0.000 0.443 129 D N 1.036 121.459 120.400 0.038 0.000 2.907 129 D HA -0.180 4.459 4.640 -0.002 0.000 0.226 129 D C -0.872 175.336 176.300 -0.152 0.000 1.141 129 D CA 1.126 55.089 54.000 -0.061 0.000 0.779 129 D CB -1.251 39.484 40.800 -0.108 0.000 1.095 129 D HN 0.428 nan 8.370 nan 0.000 0.430 130 F N 0.711 120.681 119.950 0.033 0.000 2.379 130 F HA 0.344 4.870 4.527 -0.002 0.000 0.332 130 F C 1.471 177.268 175.800 -0.004 0.000 1.096 130 F CA -0.312 57.688 58.000 -0.000 0.000 1.105 130 F CB 0.920 39.908 39.000 -0.019 0.000 1.189 130 F HN -0.406 nan 8.300 nan 0.000 0.515 131 K N 1.859 122.367 120.400 0.180 0.000 2.205 131 K HA 0.137 4.456 4.320 -0.002 0.000 0.279 131 K C 0.587 177.232 176.600 0.075 0.000 1.027 131 K CA -0.378 55.966 56.287 0.095 0.000 0.932 131 K CB 1.161 33.696 32.500 0.057 0.000 1.032 131 K HN 0.501 nan 8.250 nan 0.000 0.466 132 E N 1.500 121.735 120.200 0.058 0.000 2.130 132 E HA -0.215 4.134 4.350 -0.002 0.000 0.196 132 E C 0.156 176.760 176.600 0.007 0.000 0.998 132 E CA 1.765 58.190 56.400 0.041 0.000 0.806 132 E CB -0.038 29.688 29.700 0.044 0.000 0.738 132 E HN 0.643 nan 8.360 nan 0.000 0.459 133 D N -1.522 118.884 120.400 0.010 0.000 2.479 133 D HA 0.222 4.861 4.640 -0.002 0.000 0.218 133 D C 0.787 177.085 176.300 -0.003 0.000 1.177 133 D CA 0.122 54.123 54.000 0.001 0.000 0.830 133 D CB 0.265 41.071 40.800 0.011 0.000 1.014 133 D HN 0.121 nan 8.370 nan 0.000 0.503 134 G N 0.282 109.081 108.800 -0.002 0.000 2.611 134 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.273 134 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.273 134 G C 0.902 175.780 174.900 -0.035 0.000 1.305 134 G CA -0.510 44.590 45.100 0.001 0.000 1.010 134 G HN -0.025 nan 8.290 nan 0.000 0.509 135 N N -0.881 117.803 118.700 -0.028 0.000 2.381 135 N HA -0.074 4.665 4.740 -0.002 0.000 0.182 135 N C 1.981 177.400 175.510 -0.151 0.000 1.025 135 N CA 0.590 53.610 53.050 -0.050 0.000 0.888 135 N CB -0.023 38.464 38.487 0.000 0.000 0.965 135 N HN 0.336 nan 8.380 nan 0.000 0.438 136 I N 0.583 121.020 120.570 -0.221 0.000 2.368 136 I HA -0.039 4.130 4.170 -0.002 0.000 0.238 136 I C 2.127 177.920 176.117 -0.541 0.000 1.076 136 I CA 0.598 61.640 61.300 -0.430 0.000 1.397 136 I CB -0.477 37.172 38.000 -0.584 0.000 1.141 136 I HN -0.042 nan 8.210 nan 0.000 0.430 137 L N 0.163 121.129 121.223 -0.429 0.000 2.275 137 L HA -0.041 4.298 4.340 -0.002 0.000 0.215 137 L C 2.082 178.743 176.870 -0.349 0.000 1.119 137 L CA 1.106 55.682 54.840 -0.439 0.000 0.790 137 L CB -0.829 41.076 42.059 -0.257 0.000 0.919 137 L HN 0.402 nan 8.230 nan 0.000 0.443 138 G N -2.900 105.765 108.800 -0.225 0.000 3.042 138 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.212 138 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.212 138 G C 0.265 175.156 174.900 -0.016 0.000 1.166 138 G CA -0.284 44.764 45.100 -0.087 0.000 0.767 138 G HN 0.512 nan 8.290 nan 0.000 0.546 139 H N -0.211 118.786 119.070 -0.121 0.000 2.672 139 H HA -0.111 4.444 4.556 -0.002 0.000 0.325 139 H C 0.477 175.772 175.328 -0.055 0.000 1.158 139 H CA 1.230 57.216 56.048 -0.105 0.000 1.134 139 H CB -1.150 28.548 29.762 -0.107 0.000 1.553 139 H HN 0.485 nan 8.280 nan 0.000 0.419 140 K N 0.806 121.217 120.400 0.018 0.000 2.455 140 K HA 0.311 4.630 4.320 -0.002 0.000 0.206 140 K C 0.584 177.213 176.600 0.049 0.000 1.027 140 K CA -0.034 56.275 56.287 0.035 0.000 1.113 140 K CB 1.152 33.664 32.500 0.020 0.000 0.850 140 K HN 0.149 nan 8.250 nan 0.000 0.503 141 L N 1.541 122.796 121.223 0.052 0.000 2.322 141 L HA 0.297 4.636 4.340 -0.002 0.000 0.279 141 L C 0.397 177.341 176.870 0.123 0.000 1.036 141 L CA -0.792 54.096 54.840 0.079 0.000 0.807 141 L CB 1.427 43.505 42.059 0.032 0.000 1.226 141 L HN 0.095 nan 8.230 nan 0.000 0.433 142 E N 1.021 121.306 120.200 0.142 0.000 2.408 142 E HA 0.023 4.372 4.350 -0.002 0.000 0.259 142 E C -1.363 175.369 176.600 0.220 0.000 1.110 142 E CA -0.043 56.457 56.400 0.168 0.000 0.929 142 E CB 0.906 30.695 29.700 0.148 0.000 0.971 142 E HN 0.349 nan 8.360 nan 0.000 0.438 143 Y N 3.799 124.153 120.300 0.088 0.000 2.587 143 Y HA 0.187 4.736 4.550 -0.002 0.000 0.328 143 Y C 0.134 176.082 175.900 0.081 0.000 0.980 143 Y CA 0.048 58.196 58.100 0.080 0.000 1.272 143 Y CB -0.240 38.251 38.460 0.051 0.000 1.094 143 Y HN 0.601 nan 8.280 nan 0.000 0.503 144 N N 1.976 120.641 118.700 -0.059 0.000 2.996 144 N HA 0.087 4.826 4.740 -0.002 0.000 0.319 144 N C -1.409 174.063 175.510 -0.064 0.000 1.045 144 N CA -0.276 52.802 53.050 0.046 0.000 1.512 144 N CB 1.258 39.892 38.487 0.245 0.000 0.896 144 N HN 0.242 nan 8.380 nan 0.000 1.366 145 Y N 0.712 120.992 120.300 -0.034 0.000 2.534 145 Y HA 0.661 5.210 4.550 -0.002 0.000 0.345 145 Y C -1.024 174.875 175.900 -0.003 0.000 1.031 145 Y CA -0.684 57.400 58.100 -0.027 0.000 1.022 145 Y CB 2.378 40.825 38.460 -0.021 0.000 1.292 145 Y HN 0.178 nan 8.280 nan 0.000 0.459 146 I N 1.975 122.614 120.570 0.115 0.000 2.499 146 I HA 0.495 4.664 4.170 -0.002 0.000 0.288 146 I C -0.855 175.252 176.117 -0.017 0.000 1.048 146 I CA -0.611 60.731 61.300 0.070 0.000 1.062 146 I CB 2.111 40.187 38.000 0.126 0.000 1.238 146 I HN 0.458 nan 8.210 nan 0.000 0.426 147 S N 5.723 121.275 115.700 -0.246 0.000 2.720 147 S HA 0.613 5.082 4.470 -0.002 0.000 0.278 147 S C -1.240 172.957 174.600 -0.671 0.000 1.172 147 S CA -0.411 57.614 58.200 -0.291 0.000 1.019 147 S CB 0.638 63.739 63.200 -0.164 0.000 1.049 147 S HN 0.673 nan 8.310 nan 0.000 0.483 148 H N 2.226 121.252 119.070 -0.074 0.000 2.990 148 H HA 0.409 4.964 4.556 -0.002 0.000 0.336 148 H C -1.107 174.101 175.328 -0.199 0.000 1.306 148 H CA -0.924 55.061 56.048 -0.105 0.000 1.118 148 H CB 1.226 30.945 29.762 -0.072 0.000 1.856 148 H HN 0.507 nan 8.280 nan 0.000 0.538 149 N N 0.719 119.350 118.700 -0.115 0.000 2.455 149 N HA 0.210 4.949 4.740 -0.002 0.000 0.280 149 N C -0.473 174.700 175.510 -0.562 0.000 1.055 149 N CA -0.420 52.395 53.050 -0.391 0.000 0.961 149 N CB 1.823 39.854 38.487 -0.759 0.000 1.121 149 N HN 0.169 nan 8.380 nan 0.000 0.476 150 V N 3.788 123.373 119.914 -0.548 0.000 2.348 150 V HA 0.203 4.322 4.120 -0.002 0.000 0.270 150 V C -0.613 175.285 176.094 -0.328 0.000 1.037 150 V CA -0.586 61.419 62.300 -0.491 0.000 0.872 150 V CB -0.606 30.890 31.823 -0.545 0.000 1.002 150 V HN 0.453 nan 8.190 nan 0.000 0.464 151 Y N 5.312 125.647 120.300 0.058 0.000 2.365 151 Y HA 0.523 5.072 4.550 -0.002 0.000 0.340 151 Y C 0.384 176.283 175.900 -0.001 0.000 1.016 151 Y CA -0.367 57.755 58.100 0.036 0.000 1.196 151 Y CB 0.725 39.199 38.460 0.023 0.000 1.167 151 Y HN 0.451 nan 8.280 nan 0.000 0.509 152 I N 2.757 123.330 120.570 0.006 0.000 2.441 152 I HA 0.421 4.590 4.170 -0.002 0.000 0.295 152 I C 0.050 176.140 176.117 -0.044 0.000 0.994 152 I CA -0.459 60.788 61.300 -0.088 0.000 1.144 152 I CB 2.081 39.892 38.000 -0.315 0.000 1.314 152 I HN 0.520 nan 8.210 nan 0.000 0.445 153 T N 4.250 118.797 114.554 -0.012 0.000 2.903 153 T HA 0.704 5.053 4.350 -0.002 0.000 0.299 153 T C -0.619 174.065 174.700 -0.025 0.000 1.093 153 T CA -0.454 61.653 62.100 0.011 0.000 1.002 153 T CB 1.506 70.390 68.868 0.027 0.000 1.127 153 T HN 0.647 nan 8.240 nan 0.000 0.488 154 A N 2.257 125.075 122.820 -0.003 0.000 2.407 154 A HA 0.467 4.786 4.320 -0.002 0.000 0.248 154 A C -0.000 177.556 177.584 -0.046 0.000 1.082 154 A CA -0.138 51.877 52.037 -0.037 0.000 0.785 154 A CB 0.123 19.127 19.000 0.008 0.000 1.020 154 A HN 0.747 nan 8.150 nan 0.000 0.489 155 D N 1.403 121.754 120.400 -0.081 0.000 2.434 155 D HA 0.167 4.806 4.640 -0.002 0.000 0.275 155 D C 0.892 177.170 176.300 -0.037 0.000 1.172 155 D CA -0.316 53.651 54.000 -0.054 0.000 0.916 155 D CB 0.631 41.388 40.800 -0.071 0.000 1.041 155 D HN 0.617 nan 8.370 nan 0.000 0.501 156 K N 1.651 122.043 120.400 -0.014 0.000 2.063 156 K HA -0.227 4.092 4.320 -0.002 0.000 0.208 156 K C 1.297 177.900 176.600 0.004 0.000 1.048 156 K CA 1.465 57.752 56.287 0.000 0.000 0.928 156 K CB 0.383 32.887 32.500 0.008 0.000 0.713 156 K HN 0.192 nan 8.250 nan 0.000 0.442 157 Q N 0.555 120.356 119.800 0.003 0.000 2.181 157 Q HA -0.113 4.226 4.340 -0.002 0.000 0.205 157 Q C 0.952 176.958 176.000 0.010 0.000 0.980 157 Q CA 1.595 57.402 55.803 0.007 0.000 0.862 157 Q CB 0.131 28.872 28.738 0.006 0.000 0.905 157 Q HN 0.262 nan 8.270 nan 0.000 0.429 158 K N -0.195 120.208 120.400 0.005 0.000 2.399 158 K HA 0.171 4.490 4.320 -0.002 0.000 0.204 158 K C -0.261 176.352 176.600 0.022 0.000 1.023 158 K CA -0.134 56.161 56.287 0.013 0.000 1.127 158 K CB 0.251 32.755 32.500 0.007 0.000 0.856 158 K HN 0.230 nan 8.250 nan 0.000 0.514 159 N N 0.928 119.640 118.700 0.020 0.000 2.721 159 N HA -0.187 4.552 4.740 -0.002 0.000 0.249 159 N C -0.211 175.338 175.510 0.064 0.000 1.072 159 N CA 0.413 53.492 53.050 0.048 0.000 0.710 159 N CB -0.426 38.103 38.487 0.070 0.000 0.993 159 N HN 0.521 nan 8.380 nan 0.000 0.547 160 G N -0.310 108.451 108.800 -0.065 0.000 3.003 160 G HA2 0.713 4.672 3.960 -0.002 0.000 0.243 160 G HA3 0.713 4.672 3.960 -0.002 0.000 0.243 160 G C -0.723 173.872 174.900 -0.508 0.000 1.176 160 G CA -0.201 44.701 45.100 -0.330 0.000 0.812 160 G HN 0.335 nan 8.290 nan 0.000 0.584 161 I N -2.715 117.441 120.570 -0.690 0.000 3.042 161 I HA 0.817 4.986 4.170 -0.002 0.000 0.310 161 I C -1.160 174.801 176.117 -0.260 0.000 1.117 161 I CA -1.180 59.832 61.300 -0.481 0.000 1.003 161 I CB 2.601 40.212 38.000 -0.648 0.000 1.228 161 I HN 0.288 nan 8.210 nan 0.000 0.443 162 K N 2.110 122.432 120.400 -0.131 0.000 2.340 162 K HA 0.912 5.231 4.320 -0.002 0.000 0.244 162 K C -1.140 175.472 176.600 0.020 0.000 0.973 162 K CA -0.915 55.357 56.287 -0.026 0.000 0.828 162 K CB 2.382 34.891 32.500 0.015 0.000 1.226 162 K HN 0.861 nan 8.250 nan 0.000 0.437 163 A N 1.482 124.358 122.820 0.093 0.000 2.572 163 A HA 0.646 4.965 4.320 -0.002 0.000 0.295 163 A C -1.644 176.037 177.584 0.161 0.000 1.072 163 A CA -0.663 51.467 52.037 0.154 0.000 0.691 163 A CB 1.671 20.802 19.000 0.219 0.000 1.291 163 A HN 0.718 nan 8.150 nan 0.000 0.404 164 N N -0.469 118.348 118.700 0.194 0.000 2.308 164 N HA 0.822 5.561 4.740 -0.002 0.000 0.283 164 N C -1.262 174.392 175.510 0.241 0.000 1.105 164 N CA -0.443 52.614 53.050 0.012 0.000 0.840 164 N CB 1.552 39.984 38.487 -0.092 0.000 1.633 164 N HN 0.968 nan 8.380 nan 0.000 0.476 165 F N -0.938 118.937 119.950 -0.126 0.000 2.744 165 F HA 0.531 5.057 4.527 -0.002 0.000 0.311 165 F C -1.542 174.153 175.800 -0.176 0.000 1.144 165 F CA -1.003 56.941 58.000 -0.093 0.000 0.938 165 F CB 1.167 40.091 39.000 -0.126 0.000 1.292 165 F HN 0.173 nan 8.300 nan 0.000 0.444 166 K N 1.999 122.365 120.400 -0.056 0.000 2.389 166 K HA 0.762 5.081 4.320 -0.002 0.000 0.261 166 K C -0.680 175.644 176.600 -0.460 0.000 1.014 166 K CA -0.801 55.363 56.287 -0.205 0.000 0.920 166 K CB 1.899 34.314 32.500 -0.141 0.000 1.149 166 K HN 0.874 nan 8.250 nan 0.000 0.444 167 A N 3.650 126.222 122.820 -0.414 0.000 2.327 167 A HA 0.421 4.740 4.320 -0.002 0.000 0.283 167 A C -0.326 176.999 177.584 -0.432 0.000 1.127 167 A CA -0.605 51.057 52.037 -0.625 0.000 0.810 167 A CB 0.396 19.242 19.000 -0.256 0.000 1.066 167 A HN 0.745 nan 8.150 nan 0.000 0.492 168 R N 2.259 122.613 120.500 -0.243 0.000 2.412 168 R HA 0.302 4.641 4.340 -0.002 0.000 0.304 168 R C -1.288 175.010 176.300 -0.004 0.000 1.066 168 R CA -0.561 55.509 56.100 -0.051 0.000 0.923 168 R CB 1.047 31.400 30.300 0.089 0.000 1.156 168 R HN 0.778 nan 8.270 nan 0.000 0.513 169 H N 2.052 121.233 119.070 0.186 0.000 2.604 169 H HA 0.170 4.725 4.556 -0.002 0.000 0.306 169 H C 0.000 175.411 175.328 0.138 0.000 1.075 169 H CA -0.551 55.603 56.048 0.175 0.000 1.357 169 H CB 0.870 30.746 29.762 0.191 0.000 1.426 169 H HN 0.328 nan 8.280 nan 0.000 0.470 170 N N 3.398 122.238 118.700 0.233 0.000 2.483 170 N HA 0.054 4.793 4.740 -0.002 0.000 0.264 170 N C 0.503 176.105 175.510 0.153 0.000 1.197 170 N CA 0.145 53.293 53.050 0.163 0.000 0.927 170 N CB 1.117 39.683 38.487 0.133 0.000 1.065 170 N HN 0.470 nan 8.380 nan 0.000 0.461 171 I N 0.445 121.087 120.570 0.120 0.000 2.577 171 I HA 0.059 4.228 4.170 -0.002 0.000 0.300 171 I C 1.909 178.075 176.117 0.081 0.000 0.990 171 I CA -0.520 60.838 61.300 0.096 0.000 1.283 171 I CB 1.062 39.111 38.000 0.081 0.000 1.411 171 I HN 0.545 nan 8.210 nan 0.000 0.515 172 T N -1.425 113.171 114.554 0.070 0.000 3.051 172 T HA -0.136 4.213 4.350 -0.002 0.000 0.269 172 T C 0.936 175.666 174.700 0.051 0.000 1.127 172 T CA 1.002 63.139 62.100 0.062 0.000 1.107 172 T CB -0.468 68.433 68.868 0.055 0.000 0.898 172 T HN 0.758 nan 8.240 nan 0.000 0.517 173 D N 0.444 120.873 120.400 0.048 0.000 2.339 173 D HA 0.265 4.904 4.640 -0.002 0.000 0.217 173 D C 1.613 177.938 176.300 0.041 0.000 1.050 173 D CA 0.416 54.440 54.000 0.040 0.000 0.856 173 D CB -0.555 40.266 40.800 0.035 0.000 0.922 173 D HN 0.537 nan 8.370 nan 0.000 0.518 174 G N -0.591 108.239 108.800 0.049 0.000 2.194 174 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.236 174 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.236 174 G C 0.491 175.422 174.900 0.051 0.000 0.987 174 G CA 0.328 45.456 45.100 0.048 0.000 0.635 174 G HN 0.592 nan 8.290 nan 0.000 0.520 175 S N -1.340 114.392 115.700 0.054 0.000 2.596 175 S HA 0.726 5.195 4.470 -0.002 0.000 0.262 175 S C 0.187 174.831 174.600 0.074 0.000 1.218 175 S CA 0.465 58.699 58.200 0.056 0.000 0.998 175 S CB 1.476 64.707 63.200 0.051 0.000 1.060 175 S HN 1.504 nan 8.310 nan 0.000 0.552 176 V N 1.343 121.304 119.914 0.078 0.000 2.841 176 V HA 0.615 4.734 4.120 -0.002 0.000 0.310 176 V C -1.583 174.578 176.094 0.113 0.000 1.090 176 V CA -0.582 61.778 62.300 0.099 0.000 0.930 176 V CB 2.030 33.904 31.823 0.085 0.000 1.014 176 V HN 0.910 nan 8.190 nan 0.000 0.425 177 Q N 4.620 124.517 119.800 0.161 0.000 2.368 177 Q HA 0.520 4.859 4.340 -0.002 0.000 0.263 177 Q C -1.113 175.010 176.000 0.205 0.000 1.009 177 Q CA -0.322 55.600 55.803 0.199 0.000 0.818 177 Q CB 1.497 30.390 28.738 0.259 0.000 1.239 177 Q HN 0.842 nan 8.270 nan 0.000 0.464 178 L N 3.349 124.650 121.223 0.131 0.000 2.410 178 L HA 0.649 4.988 4.340 -0.002 0.000 0.273 178 L C -0.919 175.983 176.870 0.053 0.000 1.152 178 L CA 0.431 55.304 54.840 0.056 0.000 0.855 178 L CB 0.834 42.905 42.059 0.019 0.000 1.129 178 L HN 0.725 nan 8.230 nan 0.000 0.463 179 A N 4.197 126.982 122.820 -0.057 0.000 2.360 179 A HA 0.390 4.709 4.320 -0.002 0.000 0.309 179 A C -0.886 176.580 177.584 -0.196 0.000 1.311 179 A CA -0.633 51.232 52.037 -0.287 0.000 0.805 179 A CB 0.083 18.949 19.000 -0.223 0.000 1.144 179 A HN 0.687 nan 8.150 nan 0.000 0.486 180 D N 1.694 121.978 120.400 -0.193 0.000 2.339 180 D HA 0.336 4.975 4.640 -0.002 0.000 0.241 180 D C -0.499 175.677 176.300 -0.207 0.000 1.183 180 D CA 0.425 54.356 54.000 -0.114 0.000 0.859 180 D CB 0.196 41.042 40.800 0.077 0.000 1.067 180 D HN 0.561 nan 8.370 nan 0.000 0.484 181 H N 2.740 121.425 119.070 -0.641 0.000 2.489 181 H HA 0.347 4.902 4.556 -0.002 0.000 0.322 181 H C -0.733 174.110 175.328 -0.809 0.000 1.091 181 H CA -0.163 55.435 56.048 -0.750 0.000 1.291 181 H CB 0.552 29.397 29.762 -1.528 0.000 1.436 181 H HN 0.324 nan 8.280 nan 0.000 0.480 182 Y N 1.270 121.510 120.300 -0.100 0.000 2.376 182 Y HA 0.344 4.893 4.550 -0.002 0.000 0.340 182 Y C -0.039 175.875 175.900 0.024 0.000 0.965 182 Y CA -0.741 57.358 58.100 -0.001 0.000 1.078 182 Y CB 1.820 40.322 38.460 0.068 0.000 1.193 182 Y HN 0.544 nan 8.280 nan 0.000 0.452 183 Q N 2.620 122.527 119.800 0.177 0.000 2.359 183 Q HA 0.567 4.906 4.340 -0.002 0.000 0.274 183 Q C -1.819 174.260 176.000 0.132 0.000 1.074 183 Q CA -1.060 54.845 55.803 0.171 0.000 0.810 183 Q CB 2.580 31.457 28.738 0.233 0.000 1.342 183 Q HN 0.727 nan 8.270 nan 0.000 0.427 184 Q N 2.179 122.048 119.800 0.113 0.000 2.347 184 Q HA 0.515 4.854 4.340 -0.002 0.000 0.271 184 Q C -1.999 174.037 176.000 0.061 0.000 1.064 184 Q CA -0.418 55.420 55.803 0.058 0.000 0.800 184 Q CB 1.906 30.679 28.738 0.059 0.000 1.304 184 Q HN 0.669 nan 8.270 nan 0.000 0.438 185 N N 1.092 119.764 118.700 -0.046 0.000 2.296 185 N HA 0.696 5.435 4.740 -0.002 0.000 0.294 185 N C -1.762 173.720 175.510 -0.046 0.000 1.033 185 N CA -0.544 52.495 53.050 -0.019 0.000 0.839 185 N CB 2.285 40.663 38.487 -0.182 0.000 1.395 185 N HN 0.661 nan 8.380 nan 0.000 0.479 186 T N -1.586 113.087 114.554 0.198 0.000 2.912 186 T HA 0.597 4.946 4.350 -0.002 0.000 0.299 186 T C -3.073 171.852 174.700 0.375 0.000 1.052 186 T CA -2.108 60.133 62.100 0.236 0.000 0.996 186 T CB 2.253 71.203 68.868 0.137 0.000 1.070 186 T HN 0.125 nan 8.240 nan 0.000 0.465 187 P HA 0.291 nan 4.420 nan 0.000 0.269 187 P C 0.526 177.933 177.300 0.178 0.000 1.209 187 P CA -0.445 62.810 63.100 0.259 0.000 0.776 187 P CB 1.076 32.881 31.700 0.175 0.000 0.876 188 I N 0.734 121.391 120.570 0.144 0.000 2.400 188 I HA 0.004 4.173 4.170 -0.002 0.000 0.248 188 I C 1.718 177.878 176.117 0.072 0.000 1.109 188 I CA 0.963 62.322 61.300 0.099 0.000 1.425 188 I CB -0.535 37.512 38.000 0.078 0.000 1.094 188 I HN 0.431 nan 8.210 nan 0.000 0.425 189 G N -0.367 108.471 108.800 0.063 0.000 2.543 189 G HA2 0.022 3.981 3.960 -0.002 0.000 0.290 189 G HA3 0.022 3.981 3.960 -0.002 0.000 0.290 189 G C -0.335 174.592 174.900 0.044 0.000 1.310 189 G CA -0.083 45.044 45.100 0.045 0.000 1.025 189 G HN 0.088 nan 8.290 nan 0.000 0.502 190 D N -1.484 118.935 120.400 0.032 0.000 2.368 190 D HA 0.232 4.871 4.640 -0.002 0.000 0.218 190 D C 1.408 177.722 176.300 0.022 0.000 1.112 190 D CA 0.130 54.147 54.000 0.030 0.000 0.834 190 D CB -0.155 40.659 40.800 0.024 0.000 0.953 190 D HN 0.455 nan 8.370 nan 0.000 0.505 191 G N 0.747 109.557 108.800 0.017 0.000 2.653 191 G HA2 0.348 4.307 3.960 -0.002 0.000 0.265 191 G HA3 0.348 4.307 3.960 -0.002 0.000 0.265 191 G C -2.081 172.822 174.900 0.006 0.000 1.237 191 G CA -0.850 44.254 45.100 0.006 0.000 0.946 191 G HN 0.082 nan 8.290 nan 0.000 0.522 192 P HA 0.317 nan 4.420 nan 0.000 0.271 192 P C -0.278 177.011 177.300 -0.018 0.000 1.218 192 P CA -0.120 62.976 63.100 -0.006 0.000 0.780 192 P CB 1.368 33.059 31.700 -0.015 0.000 0.901 193 V N 0.139 120.052 119.914 -0.003 0.000 3.040 193 V HA 0.560 4.679 4.120 -0.002 0.000 0.312 193 V C -0.342 175.758 176.094 0.009 0.000 1.115 193 V CA -1.228 61.066 62.300 -0.010 0.000 0.998 193 V CB 1.960 33.833 31.823 0.084 0.000 1.042 193 V HN 0.334 nan 8.190 nan 0.000 0.433 194 I N 3.365 123.930 120.570 -0.008 0.000 2.325 194 I HA 0.355 4.524 4.170 -0.002 0.000 0.291 194 I C -0.465 175.718 176.117 0.111 0.000 1.019 194 I CA -0.286 61.017 61.300 0.004 0.000 1.302 194 I CB 1.221 39.175 38.000 -0.077 0.000 1.401 194 I HN 0.476 nan 8.210 nan 0.000 0.485 195 L N 9.226 130.491 121.223 0.069 0.000 2.262 195 L HA 0.443 4.782 4.340 -0.002 0.000 0.288 195 L C -2.076 174.850 176.870 0.093 0.000 1.035 195 L CA -1.757 53.127 54.840 0.073 0.000 0.820 195 L CB 0.829 42.916 42.059 0.047 0.000 1.204 195 L HN 0.365 nan 8.230 nan 0.000 0.424 196 P HA 0.216 nan 4.420 nan 0.000 0.279 196 P C -0.974 176.498 177.300 0.287 0.000 1.252 196 P CA -0.603 62.680 63.100 0.304 0.000 0.811 196 P CB 1.218 33.131 31.700 0.355 0.000 1.035 197 D N 0.657 121.264 120.400 0.344 0.000 2.360 197 D HA 0.092 4.731 4.640 -0.002 0.000 0.242 197 D C 0.316 176.710 176.300 0.158 0.000 1.184 197 D CA 0.191 54.268 54.000 0.129 0.000 0.930 197 D CB 0.023 40.817 40.800 -0.011 0.000 1.161 197 D HN 0.250 nan 8.370 nan 0.000 0.447 198 N N 1.683 120.457 118.700 0.123 0.000 2.412 198 N HA 0.043 4.782 4.740 -0.002 0.000 0.258 198 N C 0.189 175.828 175.510 0.215 0.000 1.236 198 N CA 0.554 53.692 53.050 0.147 0.000 0.882 198 N CB 0.166 38.715 38.487 0.105 0.000 1.066 198 N HN 0.481 nan 8.380 nan 0.000 0.465 199 H N -0.729 118.394 119.070 0.088 0.000 2.917 199 H HA 0.403 4.958 4.556 -0.001 0.000 0.269 199 H C -1.339 174.090 175.328 0.169 0.000 1.488 199 H CA -0.844 55.243 56.048 0.066 0.000 1.173 199 H CB 0.673 30.385 29.762 -0.083 0.000 1.868 199 H HN 0.510 nan 8.280 nan 0.000 0.600 200 Y N -0.500 119.756 120.300 -0.073 0.000 2.615 200 Y HA 0.675 5.225 4.550 -0.001 0.000 0.341 200 Y C -1.710 174.070 175.900 -0.199 0.000 1.089 200 Y CA -1.518 56.422 58.100 -0.266 0.000 1.049 200 Y CB 1.539 39.736 38.460 -0.439 0.000 1.296 200 Y HN 0.497 nan 8.280 nan 0.000 0.470 201 L N 2.909 124.062 121.223 -0.116 0.000 2.276 201 L HA 0.428 4.767 4.340 -0.002 0.000 0.286 201 L C 0.107 176.930 176.870 -0.078 0.000 1.024 201 L CA -0.862 53.887 54.840 -0.151 0.000 0.826 201 L CB 1.723 43.685 42.059 -0.161 0.000 1.211 201 L HN 0.814 nan 8.230 nan 0.000 0.422 202 S N 2.447 118.135 115.700 -0.019 0.000 2.430 202 S HA 0.335 4.804 4.470 -0.002 0.000 0.282 202 S C -0.052 174.529 174.600 -0.032 0.000 1.186 202 S CA -0.236 57.979 58.200 0.025 0.000 1.060 202 S CB 0.042 63.292 63.200 0.082 0.000 0.966 202 S HN 0.590 nan 8.310 nan 0.000 0.501 203 T N 5.828 120.344 114.554 -0.063 0.000 2.824 203 T HA 0.497 4.846 4.350 -0.002 0.000 0.282 203 T C -0.943 173.745 174.700 -0.020 0.000 0.993 203 T CA -0.802 61.266 62.100 -0.054 0.000 0.967 203 T CB 1.476 70.264 68.868 -0.132 0.000 0.960 203 T HN 0.759 nan 8.240 nan 0.000 0.441 204 Q N 0.883 120.711 119.800 0.046 0.000 2.304 204 Q HA 0.755 5.094 4.340 -0.002 0.000 0.270 204 Q C -1.444 174.609 176.000 0.087 0.000 1.035 204 Q CA -0.926 54.925 55.803 0.081 0.000 0.781 204 Q CB 1.774 30.593 28.738 0.135 0.000 1.261 204 Q HN 0.406 nan 8.270 nan 0.000 0.444 205 S N 1.486 117.210 115.700 0.040 0.000 2.519 205 S HA 0.763 5.232 4.470 -0.002 0.000 0.309 205 S C -0.976 173.505 174.600 -0.199 0.000 1.100 205 S CA -0.736 57.437 58.200 -0.045 0.000 1.059 205 S CB 1.651 64.827 63.200 -0.039 0.000 1.008 205 S HN 0.753 nan 8.310 nan 0.000 0.478 206 A N 3.388 126.015 122.820 -0.322 0.000 2.271 206 A HA 0.742 5.061 4.320 -0.002 0.000 0.317 206 A C -0.923 176.356 177.584 -0.509 0.000 1.245 206 A CA -0.541 51.030 52.037 -0.776 0.000 0.857 206 A CB 0.084 18.737 19.000 -0.578 0.000 1.175 206 A HN 0.628 nan 8.150 nan 0.000 0.512 207 L N 2.611 123.479 121.223 -0.591 0.000 2.309 207 L HA 0.692 5.031 4.340 -0.002 0.000 0.282 207 L C 0.730 177.453 176.870 -0.245 0.000 1.036 207 L CA 0.501 55.056 54.840 -0.475 0.000 0.806 207 L CB 1.607 43.134 42.059 -0.887 0.000 1.220 207 L HN 0.887 nan 8.230 nan 0.000 0.429 208 S N 1.471 117.161 115.700 -0.016 0.000 2.776 208 S HA 0.811 5.279 4.470 -0.002 0.000 0.292 208 S C -1.156 173.533 174.600 0.149 0.000 1.187 208 S CA -1.093 57.190 58.200 0.139 0.000 0.834 208 S CB 2.141 65.366 63.200 0.041 0.000 1.199 208 S HN 0.297 nan 8.310 nan 0.000 0.514 209 K N 0.827 121.280 120.400 0.089 0.000 2.328 209 K HA 0.502 4.821 4.320 -0.002 0.000 0.246 209 K C -1.720 174.995 176.600 0.191 0.000 0.955 209 K CA -0.518 55.823 56.287 0.090 0.000 0.817 209 K CB 1.776 34.256 32.500 -0.033 0.000 1.208 209 K HN 0.790 nan 8.250 nan 0.000 0.432 210 D N 3.193 123.821 120.400 0.380 0.000 2.347 210 D HA 0.165 4.804 4.640 -0.002 0.000 0.235 210 D C -1.474 174.841 176.300 0.026 0.000 1.149 210 D CA -2.142 51.899 54.000 0.068 0.000 0.850 210 D CB 1.242 41.964 40.800 -0.129 0.000 1.061 210 D HN 0.073 nan 8.370 nan 0.000 0.487 211 P HA -0.089 nan 4.420 nan 0.000 0.225 211 P C 0.355 177.642 177.300 -0.022 0.000 1.148 211 P CA 0.651 63.755 63.100 0.007 0.000 0.779 211 P CB 0.460 32.162 31.700 0.003 0.000 0.780 212 N N -0.291 118.377 118.700 -0.053 0.000 2.280 212 N HA 0.014 4.753 4.740 -0.002 0.000 0.192 212 N C 0.291 175.738 175.510 -0.104 0.000 1.109 212 N CA 0.260 53.271 53.050 -0.065 0.000 0.855 212 N CB 0.192 38.643 38.487 -0.059 0.000 0.974 212 N HN 0.218 nan 8.380 nan 0.000 0.482 213 E N 1.195 121.290 120.200 -0.175 0.000 2.146 213 E HA 0.180 4.529 4.350 -0.002 0.000 0.282 213 E C 0.469 176.980 176.600 -0.148 0.000 0.989 213 E CA -0.221 56.010 56.400 -0.282 0.000 0.799 213 E CB 0.726 29.970 29.700 -0.760 0.000 1.088 213 E HN -0.227 nan 8.360 nan 0.000 0.397 214 K N 3.360 123.712 120.400 -0.080 0.000 2.361 214 K HA 0.188 4.507 4.320 -0.002 0.000 0.194 214 K C 0.147 176.766 176.600 0.031 0.000 1.032 214 K CA 0.128 56.408 56.287 -0.011 0.000 1.048 214 K CB 0.330 32.823 32.500 -0.012 0.000 0.842 214 K HN 0.401 nan 8.250 nan 0.000 0.526 215 R N 1.305 121.824 120.500 0.032 0.000 2.528 215 R HA 0.110 4.449 4.340 -0.002 0.000 0.271 215 R C -0.140 176.304 176.300 0.241 0.000 1.056 215 R CA -0.644 55.520 56.100 0.105 0.000 1.117 215 R CB 0.448 30.802 30.300 0.089 0.000 1.085 215 R HN -0.099 nan 8.270 nan 0.000 0.530 216 D N 1.978 122.531 120.400 0.255 0.000 2.417 216 D HA 0.014 4.653 4.640 -0.002 0.000 0.250 216 D C -0.532 176.080 176.300 0.519 0.000 1.166 216 D CA 0.682 54.896 54.000 0.356 0.000 0.881 216 D CB 0.368 41.346 40.800 0.296 0.000 1.164 216 D HN 0.534 nan 8.370 nan 0.000 0.467 217 H N 1.448 120.603 119.070 0.142 0.000 2.948 217 H HA 0.501 5.056 4.556 -0.002 0.000 0.315 217 H C -1.643 173.134 175.328 -0.917 0.000 1.360 217 H CA -1.124 54.756 56.048 -0.280 0.000 1.125 217 H CB 0.904 30.587 29.762 -0.132 0.000 1.844 217 H HN 0.416 nan 8.280 nan 0.000 0.529 218 M N 2.358 121.413 119.600 -0.907 0.000 2.277 218 M HA 0.419 4.898 4.480 -0.002 0.000 0.282 218 M C -2.043 174.173 176.300 -0.139 0.000 1.074 218 M CA -0.742 54.162 55.300 -0.661 0.000 0.954 218 M CB 1.947 34.010 32.600 -0.895 0.000 1.672 218 M HN 0.389 nan 8.290 nan 0.000 0.471 219 V N 5.136 125.028 119.914 -0.037 0.000 2.439 219 V HA 0.576 4.695 4.120 -0.002 0.000 0.282 219 V C -0.869 175.203 176.094 -0.036 0.000 1.039 219 V CA -0.686 61.608 62.300 -0.011 0.000 0.913 219 V CB 1.536 33.367 31.823 0.014 0.000 0.983 219 V HN 0.742 nan 8.190 nan 0.000 0.460 220 L N 5.772 126.974 121.223 -0.035 0.000 2.409 220 L HA 0.686 5.025 4.340 -0.002 0.000 0.272 220 L C -1.057 175.753 176.870 -0.101 0.000 0.980 220 L CA -0.465 54.346 54.840 -0.048 0.000 0.826 220 L CB 1.709 43.818 42.059 0.083 0.000 1.268 220 L HN 0.622 nan 8.230 nan 0.000 0.407 221 L N 4.524 125.668 121.223 -0.132 0.000 2.325 221 L HA 0.663 5.002 4.340 -0.002 0.000 0.281 221 L C -0.861 175.884 176.870 -0.208 0.000 1.004 221 L CA 0.145 54.879 54.840 -0.178 0.000 0.823 221 L CB 1.456 43.457 42.059 -0.097 0.000 1.236 221 L HN 0.786 nan 8.230 nan 0.000 0.415 222 E N 3.924 123.909 120.200 -0.358 0.000 2.293 222 E HA 0.545 4.894 4.350 -0.002 0.000 0.270 222 E C -1.886 174.402 176.600 -0.520 0.000 0.879 222 E CA -0.598 55.640 56.400 -0.269 0.000 0.756 222 E CB 1.402 31.017 29.700 -0.142 0.000 1.208 222 E HN 0.509 nan 8.360 nan 0.000 0.428 223 F N 2.428 122.379 119.950 0.001 0.000 2.529 223 F HA 0.507 5.033 4.527 -0.002 0.000 0.320 223 F C -0.705 175.090 175.800 -0.009 0.000 1.118 223 F CA -0.782 57.225 58.000 0.011 0.000 0.915 223 F CB 2.081 41.093 39.000 0.020 0.000 1.161 223 F HN 0.134 nan 8.300 nan 0.000 0.445 224 V N 2.016 122.019 119.914 0.148 0.000 2.569 224 V HA 0.583 4.702 4.120 -0.002 0.000 0.301 224 V C -0.707 175.397 176.094 0.016 0.000 1.044 224 V CA -0.624 61.700 62.300 0.040 0.000 0.874 224 V CB 1.896 33.710 31.823 -0.015 0.000 1.002 224 V HN 0.804 nan 8.190 nan 0.000 0.424 225 T N 3.676 118.205 114.554 -0.042 0.000 2.841 225 T HA 0.706 5.055 4.350 -0.002 0.000 0.285 225 T C 0.129 174.683 174.700 -0.244 0.000 0.991 225 T CA -0.294 61.742 62.100 -0.106 0.000 0.966 225 T CB 1.789 70.624 68.868 -0.054 0.000 0.962 225 T HN 0.966 nan 8.240 nan 0.000 0.438 226 A N 2.464 125.030 122.820 -0.424 0.000 2.425 226 A HA 0.852 5.171 4.320 -0.002 0.000 0.249 226 A C 0.350 177.649 177.584 -0.475 0.000 1.084 226 A CA -0.234 51.450 52.037 -0.589 0.000 0.781 226 A CB 0.047 18.287 19.000 -1.268 0.000 1.019 226 A HN 1.241 nan 8.150 nan 0.000 0.490 227 A N 0.035 122.497 122.820 -0.596 0.000 2.557 227 A HA 0.805 5.124 4.320 -0.002 0.000 0.292 227 A C 0.559 177.724 177.584 -0.698 0.000 1.139 227 A CA -0.014 51.654 52.037 -0.616 0.000 0.665 227 A CB 0.239 18.850 19.000 -0.648 0.000 1.285 227 A HN 2.622 nan 8.150 nan 0.000 0.433 228 G N -1.362 107.241 108.800 -0.328 0.000 2.184 228 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.206 228 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.206 228 G C -0.152 174.781 174.900 0.054 0.000 0.995 228 G CA 0.212 45.310 45.100 -0.002 0.000 0.651 228 G HN 1.081 nan 8.290 nan 0.000 0.511 229 I N 2.252 122.832 120.570 0.017 0.000 2.466 229 I HA 0.443 4.612 4.170 -0.002 0.000 0.289 229 I C 0.940 177.163 176.117 0.177 0.000 1.026 229 I CA -0.457 60.875 61.300 0.053 0.000 1.078 229 I CB 2.062 40.027 38.000 -0.058 0.000 1.249 229 I HN 0.240 nan 8.210 nan 0.000 0.429 230 T N 0.000 114.615 114.554 0.102 0.000 3.816 230 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 230 T CA 0.000 62.110 62.100 0.017 0.000 1.349 230 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658