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 3cvz_1_C DATA FIRST_RESID 6 DATA SEQUENCE QGYTVVKNDW KKAVKQLQDG LKDNSIGKIT VSFNDGVVGE VAPKSANKKA DATA SEQUENCE DRDAAAEKLY NLVNTQLDKL GDGDYVDFSV DYNLENKIIT NQADAEAIVT DATA SEQUENCE KLNSLNEKTL IDIATKDTFG MVSKTQDSEG KNVAATKALK VKDVATFGLK DATA SEQUENCE SGGSEDTGYV VEMKAGAVED KYGKVGDSTA GIAINLPSTG LEYAGKGTTI DATA SEQUENCE DFNKTLKVDV TGGSTPSAVA VSGFVTKDDT DLAKSGTINV RVIN 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.034 176.000 0.057 0.000 1.003 6 Q CA 0.000 55.831 55.803 0.048 0.000 1.022 6 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 7 G N 1.621 110.483 108.800 0.104 0.000 2.590 7 G HA2 0.679 4.637 3.960 -0.002 0.000 0.310 7 G HA3 0.679 4.637 3.960 -0.002 0.000 0.310 7 G C -1.672 173.425 174.900 0.328 0.000 1.347 7 G CA -0.087 45.101 45.100 0.146 0.000 0.963 7 G HN 0.265 nan 8.290 nan 0.000 0.494 8 Y N 0.747 121.057 120.300 0.018 0.000 2.485 8 Y HA 0.736 5.285 4.550 -0.002 0.000 0.345 8 Y C 0.378 176.293 175.900 0.025 0.000 0.998 8 Y CA -1.361 56.749 58.100 0.016 0.000 1.059 8 Y CB 2.812 41.278 38.460 0.009 0.000 1.234 8 Y HN 0.653 nan 8.280 nan 0.000 0.461 9 T N 0.732 115.331 114.554 0.075 0.000 3.143 9 T HA 0.611 4.960 4.350 -0.002 0.000 0.312 9 T C -1.010 173.701 174.700 0.018 0.000 0.986 9 T CA -0.787 61.346 62.100 0.055 0.000 1.024 9 T CB 0.359 69.240 68.868 0.021 0.000 1.030 9 T HN 0.609 nan 8.240 nan 0.000 0.448 10 V N 0.768 120.721 119.914 0.066 0.000 2.960 10 V HA 0.917 5.036 4.120 -0.002 0.000 0.315 10 V C -0.143 176.004 176.094 0.089 0.000 1.087 10 V CA -0.986 61.346 62.300 0.054 0.000 0.982 10 V CB 1.808 33.669 31.823 0.064 0.000 1.039 10 V HN 0.802 nan 8.190 nan 0.000 0.437 11 V N 2.940 122.898 119.914 0.073 0.000 2.881 11 V HA 0.209 4.327 4.120 -0.002 0.000 0.303 11 V C 1.748 177.927 176.094 0.142 0.000 1.070 11 V CA 0.629 62.981 62.300 0.087 0.000 1.074 11 V CB 1.265 33.120 31.823 0.054 0.000 1.012 11 V HN 1.132 nan 8.190 nan 0.000 0.482 12 K N 3.365 123.856 120.400 0.153 0.000 2.044 12 K HA -0.252 4.066 4.320 -0.002 0.000 0.210 12 K C 1.643 178.404 176.600 0.270 0.000 1.049 12 K CA 2.569 58.999 56.287 0.239 0.000 0.927 12 K CB -0.209 32.395 32.500 0.172 0.000 0.713 12 K HN 0.745 nan 8.250 nan 0.000 0.443 13 N N 0.509 119.287 118.700 0.130 0.000 2.519 13 N HA -0.116 4.622 4.740 -0.002 0.000 0.186 13 N C 0.190 175.690 175.510 -0.018 0.000 1.062 13 N CA 1.084 54.161 53.050 0.046 0.000 0.910 13 N CB 0.206 38.706 38.487 0.022 0.000 0.958 13 N HN 0.197 nan 8.380 nan 0.000 0.445 14 D N -0.799 119.620 120.400 0.033 0.000 2.559 14 D HA 0.026 4.664 4.640 -0.002 0.000 0.234 14 D C 0.992 177.323 176.300 0.052 0.000 1.226 14 D CA -0.255 53.743 54.000 -0.002 0.000 0.830 14 D CB -0.172 40.635 40.800 0.012 0.000 1.028 14 D HN 0.497 nan 8.370 nan 0.000 0.492 15 W N 1.081 122.396 121.300 0.024 0.000 2.453 15 W HA -0.035 4.624 4.660 -0.001 0.000 0.289 15 W C 1.146 177.678 176.519 0.023 0.000 1.215 15 W CA 0.197 57.560 57.345 0.029 0.000 1.297 15 W CB -0.353 29.138 29.460 0.052 0.000 1.113 15 W HN -0.204 nan 8.180 nan 0.000 0.551 16 K N 1.620 121.650 120.400 -0.616 0.000 2.127 16 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 16 K C 1.817 178.351 176.600 -0.110 0.000 1.047 16 K CA 1.964 57.923 56.287 -0.546 0.000 0.927 16 K CB -0.500 31.639 32.500 -0.602 0.000 0.716 16 K HN 0.356 nan 8.250 nan 0.000 0.450 17 K N -0.039 120.315 120.400 -0.076 0.000 2.137 17 K HA 0.068 4.387 4.320 -0.002 0.000 0.202 17 K C 2.271 178.880 176.600 0.014 0.000 1.052 17 K CA 0.715 56.988 56.287 -0.024 0.000 0.961 17 K CB -0.043 32.437 32.500 -0.034 0.000 0.741 17 K HN 0.084 nan 8.250 nan 0.000 0.452 18 A N 1.248 124.091 122.820 0.038 0.000 1.865 18 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 18 A C 2.358 179.916 177.584 -0.044 0.000 1.191 18 A CA 1.551 53.593 52.037 0.009 0.000 0.623 18 A CB -0.890 18.127 19.000 0.029 0.000 0.826 18 A HN 0.049 nan 8.150 nan 0.000 0.444 19 V N 0.532 120.465 119.914 0.033 0.000 2.287 19 V HA -0.301 3.818 4.120 -0.002 0.000 0.248 19 V C 2.617 178.755 176.094 0.073 0.000 1.053 19 V CA 2.613 64.939 62.300 0.044 0.000 1.027 19 V CB -0.700 31.295 31.823 0.287 0.000 0.646 19 V HN 0.678 nan 8.190 nan 0.000 0.447 20 K N 1.150 121.609 120.400 0.099 0.000 2.077 20 K HA -0.284 4.035 4.320 -0.002 0.000 0.213 20 K C 2.180 178.795 176.600 0.026 0.000 1.051 20 K CA 2.572 58.897 56.287 0.064 0.000 0.929 20 K CB -0.547 31.973 32.500 0.034 0.000 0.715 20 K HN 0.760 nan 8.250 nan 0.000 0.451 21 Q N -0.587 119.214 119.800 0.001 0.000 2.398 21 Q HA 0.029 4.368 4.340 -0.002 0.000 0.204 21 Q C 1.885 177.863 176.000 -0.036 0.000 0.932 21 Q CA 0.544 56.338 55.803 -0.015 0.000 0.916 21 Q CB -0.066 28.663 28.738 -0.015 0.000 1.024 21 Q HN 0.331 nan 8.270 nan 0.000 0.504 22 L N 0.481 121.668 121.223 -0.060 0.000 2.217 22 L HA -0.104 4.234 4.340 -0.002 0.000 0.211 22 L C 2.469 179.334 176.870 -0.008 0.000 1.107 22 L CA 0.974 55.773 54.840 -0.069 0.000 0.783 22 L CB -0.200 41.763 42.059 -0.161 0.000 0.919 22 L HN 0.324 nan 8.230 nan 0.000 0.442 23 Q N 0.032 119.842 119.800 0.018 0.000 1.990 23 Q HA -0.207 4.132 4.340 -0.002 0.000 0.200 23 Q C 1.828 177.844 176.000 0.027 0.000 0.980 23 Q CA 1.763 57.592 55.803 0.043 0.000 0.832 23 Q CB -0.047 28.731 28.738 0.066 0.000 0.897 23 Q HN 0.448 nan 8.270 nan 0.000 0.427 24 D N -0.110 120.299 120.400 0.016 0.000 2.149 24 D HA -0.149 4.490 4.640 -0.002 0.000 0.198 24 D C 1.829 178.133 176.300 0.006 0.000 0.990 24 D CA 1.441 55.447 54.000 0.010 0.000 0.839 24 D CB -0.658 40.145 40.800 0.004 0.000 0.948 24 D HN 0.417 nan 8.370 nan 0.000 0.460 25 G N 0.819 109.617 108.800 -0.002 0.000 2.442 25 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.219 25 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.219 25 G C 1.809 176.720 174.900 0.017 0.000 1.141 25 G CA 0.475 45.574 45.100 -0.002 0.000 0.763 25 G HN 0.258 nan 8.290 nan 0.000 0.554 26 L N 0.068 121.305 121.223 0.024 0.000 2.005 26 L HA -0.025 4.313 4.340 -0.002 0.000 0.207 26 L C 2.952 179.838 176.870 0.025 0.000 1.072 26 L CA 1.472 56.331 54.840 0.032 0.000 0.744 26 L CB -0.306 41.778 42.059 0.042 0.000 0.895 26 L HN 0.171 nan 8.230 nan 0.000 0.433 27 K N 0.112 120.527 120.400 0.024 0.000 2.209 27 K HA -0.181 4.137 4.320 -0.002 0.000 0.204 27 K C 1.106 177.716 176.600 0.017 0.000 1.048 27 K CA 1.544 57.844 56.287 0.021 0.000 0.940 27 K CB -0.327 32.186 32.500 0.021 0.000 0.729 27 K HN 0.464 nan 8.250 nan 0.000 0.451 28 D N -0.963 119.446 120.400 0.014 0.000 2.363 28 D HA -0.010 4.628 4.640 -0.002 0.000 0.214 28 D C 0.080 176.384 176.300 0.006 0.000 1.093 28 D CA -0.215 53.791 54.000 0.010 0.000 0.837 28 D CB 0.093 40.898 40.800 0.009 0.000 0.948 28 D HN 0.058 nan 8.370 nan 0.000 0.507 29 N N -0.791 117.916 118.700 0.011 0.000 2.967 29 N HA -0.225 4.514 4.740 -0.002 0.000 0.241 29 N C 0.599 176.121 175.510 0.020 0.000 0.983 29 N CA 1.108 54.165 53.050 0.011 0.000 0.918 29 N CB -1.698 36.787 38.487 -0.003 0.000 1.109 29 N HN 0.231 nan 8.380 nan 0.000 0.567 30 S N -1.204 114.515 115.700 0.030 0.000 2.436 30 S HA 0.172 4.641 4.470 -0.002 0.000 0.228 30 S C 0.895 175.556 174.600 0.102 0.000 1.014 30 S CA 0.391 58.628 58.200 0.061 0.000 0.950 30 S CB 0.348 63.578 63.200 0.050 0.000 0.784 30 S HN 0.410 nan 8.310 nan 0.000 0.504 31 I N 1.742 122.357 120.570 0.077 0.000 2.336 31 I HA 0.435 4.604 4.170 -0.002 0.000 0.292 31 I C 1.340 177.495 176.117 0.063 0.000 0.991 31 I CA -0.579 60.777 61.300 0.093 0.000 1.227 31 I CB 1.716 39.759 38.000 0.071 0.000 1.366 31 I HN 0.230 nan 8.210 nan 0.000 0.466 32 G N 5.504 114.339 108.800 0.058 0.000 2.608 32 G HA2 0.061 4.020 3.960 -0.002 0.000 0.210 32 G HA3 0.061 4.020 3.960 -0.002 0.000 0.210 32 G C 0.412 175.333 174.900 0.034 0.000 1.139 32 G CA 0.249 45.368 45.100 0.032 0.000 0.812 32 G HN 0.533 nan 8.290 nan 0.000 0.529 33 K N -0.219 120.209 120.400 0.046 0.000 2.557 33 K HA 0.492 4.810 4.320 -0.002 0.000 0.261 33 K C -2.078 174.563 176.600 0.068 0.000 0.932 33 K CA -0.727 55.587 56.287 0.046 0.000 0.829 33 K CB 1.693 34.210 32.500 0.027 0.000 1.358 33 K HN 0.001 nan 8.250 nan 0.000 0.430 34 I N 3.003 123.619 120.570 0.076 0.000 2.439 34 I HA 0.195 4.363 4.170 -0.002 0.000 0.285 34 I C -0.442 175.718 176.117 0.071 0.000 1.021 34 I CA -0.841 60.525 61.300 0.110 0.000 1.091 34 I CB 2.151 40.256 38.000 0.175 0.000 1.242 34 I HN 0.510 nan 8.210 nan 0.000 0.439 35 T N 5.557 120.139 114.554 0.046 0.000 2.817 35 T HA 0.415 4.763 4.350 -0.002 0.000 0.293 35 T C -0.026 174.643 174.700 -0.051 0.000 0.964 35 T CA -0.335 61.759 62.100 -0.011 0.000 1.085 35 T CB 1.728 70.584 68.868 -0.019 0.000 0.921 35 T HN 0.182 nan 8.240 nan 0.000 0.502 36 V N 3.018 122.848 119.914 -0.141 0.000 2.555 36 V HA 0.589 4.708 4.120 -0.002 0.000 0.302 36 V C -0.062 175.819 176.094 -0.355 0.000 1.038 36 V CA -0.548 61.578 62.300 -0.289 0.000 0.887 36 V CB 2.165 33.793 31.823 -0.324 0.000 0.991 36 V HN 0.926 nan 8.190 nan 0.000 0.434 37 S N 4.171 119.687 115.700 -0.307 0.000 2.521 37 S HA 0.708 5.177 4.470 -0.002 0.000 0.295 37 S C -1.153 173.448 174.600 0.001 0.000 1.098 37 S CA -0.379 57.691 58.200 -0.217 0.000 0.999 37 S CB 1.056 64.218 63.200 -0.064 0.000 1.034 37 S HN 0.422 nan 8.310 nan 0.000 0.483 38 F N 3.394 123.280 119.950 -0.106 0.000 2.334 38 F HA 0.414 4.940 4.527 -0.002 0.000 0.367 38 F C 0.963 176.678 175.800 -0.143 0.000 1.115 38 F CA -1.700 56.223 58.000 -0.129 0.000 1.116 38 F CB -0.321 38.594 39.000 -0.142 0.000 1.230 38 F HN 0.505 nan 8.300 nan 0.000 0.484 39 N N 1.996 120.664 118.700 -0.054 0.000 2.707 39 N HA -0.233 4.506 4.740 -0.002 0.000 0.253 39 N C -0.942 174.492 175.510 -0.127 0.000 0.998 39 N CA 1.086 53.877 53.050 -0.431 0.000 0.751 39 N CB -1.151 37.018 38.487 -0.530 0.000 0.920 39 N HN 0.587 nan 8.380 nan 0.000 0.539 40 D N -1.722 118.715 120.400 0.062 0.000 2.502 40 D HA 0.417 5.055 4.640 -0.002 0.000 0.301 40 D C 0.531 176.863 176.300 0.054 0.000 1.202 40 D CA -0.554 53.538 54.000 0.154 0.000 0.878 40 D CB 0.221 41.219 40.800 0.330 0.000 1.062 40 D HN 0.236 nan 8.370 nan 0.000 0.499 41 G N 0.187 108.993 108.800 0.010 0.000 2.335 41 G HA2 0.405 4.364 3.960 -0.002 0.000 0.314 41 G HA3 0.405 4.364 3.960 -0.002 0.000 0.314 41 G C -0.104 174.730 174.900 -0.110 0.000 1.129 41 G CA -0.783 44.296 45.100 -0.035 0.000 0.912 41 G HN 0.343 nan 8.290 nan 0.000 0.443 42 V N 3.720 123.563 119.914 -0.118 0.000 2.584 42 V HA -0.045 4.073 4.120 -0.002 0.000 0.303 42 V C 1.500 177.438 176.094 -0.260 0.000 1.035 42 V CA 0.966 63.156 62.300 -0.184 0.000 1.172 42 V CB 1.257 33.007 31.823 -0.122 0.000 0.896 42 V HN 0.634 nan 8.190 nan 0.000 0.486 43 V N 6.497 126.146 119.914 -0.441 0.000 2.575 43 V HA 0.592 4.710 4.120 -0.002 0.000 0.242 43 V C 0.824 176.746 176.094 -0.287 0.000 1.045 43 V CA 1.751 63.771 62.300 -0.468 0.000 1.065 43 V CB 0.332 31.593 31.823 -0.936 0.000 0.717 43 V HN 1.190 nan 8.190 nan 0.000 0.467 44 G N -0.792 107.851 108.800 -0.262 0.000 2.356 44 G HA2 0.486 4.445 3.960 -0.002 0.000 0.294 44 G HA3 0.486 4.445 3.960 -0.002 0.000 0.294 44 G C -1.937 172.899 174.900 -0.107 0.000 1.423 44 G CA -0.714 44.296 45.100 -0.150 0.000 0.806 44 G HN 0.311 nan 8.290 nan 0.000 0.527 45 E N -0.876 119.289 120.200 -0.058 0.000 2.222 45 E HA 0.605 4.953 4.350 -0.002 0.000 0.267 45 E C -0.827 175.773 176.600 -0.001 0.000 0.884 45 E CA -0.791 55.594 56.400 -0.025 0.000 0.764 45 E CB 3.021 32.709 29.700 -0.021 0.000 1.169 45 E HN 0.318 nan 8.360 nan 0.000 0.413 46 V N 1.588 121.517 119.914 0.025 0.000 2.581 46 V HA 0.909 5.028 4.120 -0.002 0.000 0.303 46 V C -0.492 175.626 176.094 0.040 0.000 1.041 46 V CA -0.522 61.802 62.300 0.040 0.000 0.907 46 V CB 1.484 33.349 31.823 0.069 0.000 0.994 46 V HN 0.835 nan 8.190 nan 0.000 0.442 47 A N 5.296 128.136 122.820 0.034 0.000 2.583 47 A HA 0.769 5.088 4.320 -0.002 0.000 0.298 47 A C -3.273 174.326 177.584 0.024 0.000 1.055 47 A CA -1.086 50.968 52.037 0.029 0.000 0.714 47 A CB 1.354 20.367 19.000 0.020 0.000 1.277 47 A HN 0.608 nan 8.150 nan 0.000 0.406 48 P HA 0.209 nan 4.420 nan 0.000 0.268 48 P C 0.462 177.769 177.300 0.012 0.000 1.204 48 P CA 0.012 63.122 63.100 0.017 0.000 0.768 48 P CB 0.600 32.309 31.700 0.014 0.000 0.842 49 K N 0.602 121.008 120.400 0.010 0.000 2.097 49 K HA 0.013 4.332 4.320 -0.002 0.000 0.205 49 K C 0.166 176.767 176.600 0.003 0.000 1.050 49 K CA 1.119 57.409 56.287 0.006 0.000 0.938 49 K CB -0.023 32.480 32.500 0.006 0.000 0.718 49 K HN 0.463 nan 8.250 nan 0.000 0.442 50 S N -0.551 115.150 115.700 0.002 0.000 2.594 50 S HA 0.434 4.903 4.470 -0.002 0.000 0.296 50 S C -0.014 174.585 174.600 -0.002 0.000 1.124 50 S CA -0.809 57.390 58.200 -0.002 0.000 1.011 50 S CB 1.984 65.182 63.200 -0.004 0.000 1.016 50 S HN 0.203 nan 8.310 nan 0.000 0.485 51 A N 2.201 125.019 122.820 -0.004 0.000 2.169 51 A HA 0.011 4.329 4.320 -0.002 0.000 0.212 51 A C 1.308 178.886 177.584 -0.010 0.000 1.153 51 A CA 0.664 52.699 52.037 -0.004 0.000 0.756 51 A CB -0.547 18.451 19.000 -0.003 0.000 0.813 51 A HN 0.803 nan 8.150 nan 0.000 0.471 52 N N -0.333 118.358 118.700 -0.014 0.000 2.313 52 N HA 0.072 4.811 4.740 -0.002 0.000 0.207 52 N C -0.445 175.051 175.510 -0.023 0.000 1.141 52 N CA 0.116 53.153 53.050 -0.022 0.000 0.830 52 N CB 0.251 38.723 38.487 -0.025 0.000 1.008 52 N HN 0.012 nan 8.380 nan 0.000 0.481 53 K N 0.602 120.994 120.400 -0.014 0.000 2.463 53 K HA 0.187 4.505 4.320 -0.002 0.000 0.255 53 K C 0.388 176.986 176.600 -0.005 0.000 0.942 53 K CA -0.480 55.800 56.287 -0.011 0.000 0.814 53 K CB 2.567 35.063 32.500 -0.006 0.000 1.122 53 K HN -0.063 nan 8.250 nan 0.000 0.425 54 K N 2.118 122.515 120.400 -0.005 0.000 2.059 54 K HA -0.245 4.073 4.320 -0.002 0.000 0.212 54 K C 1.633 178.238 176.600 0.009 0.000 1.050 54 K CA 2.044 58.334 56.287 0.005 0.000 0.927 54 K CB 0.071 32.576 32.500 0.009 0.000 0.714 54 K HN 0.667 nan 8.250 nan 0.000 0.447 55 A N 1.582 124.407 122.820 0.008 0.000 1.892 55 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 55 A C 1.699 179.290 177.584 0.013 0.000 1.188 55 A CA 2.376 54.420 52.037 0.011 0.000 0.631 55 A CB -0.794 18.211 19.000 0.009 0.000 0.822 55 A HN 0.436 nan 8.150 nan 0.000 0.447 56 D N -0.906 119.500 120.400 0.011 0.000 2.097 56 D HA -0.120 4.519 4.640 -0.002 0.000 0.195 56 D C 2.254 178.565 176.300 0.018 0.000 0.989 56 D CA 1.359 55.367 54.000 0.013 0.000 0.827 56 D CB -0.227 40.578 40.800 0.009 0.000 0.966 56 D HN 0.440 nan 8.370 nan 0.000 0.456 57 R N 0.417 120.927 120.500 0.016 0.000 2.081 57 R HA -0.109 4.230 4.340 -0.002 0.000 0.235 57 R C 1.584 177.900 176.300 0.026 0.000 1.131 57 R CA 1.308 57.420 56.100 0.021 0.000 0.960 57 R CB -0.220 30.089 30.300 0.016 0.000 0.856 57 R HN 0.229 nan 8.270 nan 0.000 0.436 58 D N 0.636 121.050 120.400 0.023 0.000 2.097 58 D HA -0.120 4.518 4.640 -0.002 0.000 0.195 58 D C 1.855 178.173 176.300 0.031 0.000 0.989 58 D CA 1.549 55.564 54.000 0.025 0.000 0.827 58 D CB -0.353 40.458 40.800 0.019 0.000 0.966 58 D HN 0.227 nan 8.370 nan 0.000 0.456 59 A N 1.068 123.905 122.820 0.028 0.000 1.908 59 A HA -0.103 4.215 4.320 -0.002 0.000 0.218 59 A C 2.312 179.923 177.584 0.045 0.000 1.181 59 A CA 2.430 54.487 52.037 0.034 0.000 0.627 59 A CB -0.769 18.247 19.000 0.027 0.000 0.818 59 A HN 0.247 nan 8.150 nan 0.000 0.445 60 A N -0.325 122.521 122.820 0.043 0.000 1.930 60 A HA 0.200 4.519 4.320 -0.002 0.000 0.217 60 A C 2.481 180.107 177.584 0.071 0.000 1.175 60 A CA 1.949 54.017 52.037 0.052 0.000 0.627 60 A CB -0.923 18.104 19.000 0.044 0.000 0.815 60 A HN 1.033 nan 8.150 nan 0.000 0.443 61 A N -0.338 122.523 122.820 0.067 0.000 1.877 61 A HA -0.192 4.126 4.320 -0.002 0.000 0.216 61 A C 2.094 179.750 177.584 0.119 0.000 1.186 61 A CA 1.755 53.843 52.037 0.086 0.000 0.620 61 A CB -0.493 18.546 19.000 0.064 0.000 0.822 61 A HN 0.628 nan 8.150 nan 0.000 0.443 62 E N -0.150 120.108 120.200 0.096 0.000 2.152 62 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 62 E C 2.025 178.718 176.600 0.155 0.000 0.983 62 E CA 1.152 57.620 56.400 0.113 0.000 0.818 62 E CB -0.159 29.576 29.700 0.058 0.000 0.758 62 E HN 0.603 nan 8.360 nan 0.000 0.467 63 K N 0.439 120.908 120.400 0.115 0.000 2.103 63 K HA -0.189 4.129 4.320 -0.002 0.000 0.207 63 K C 2.315 178.995 176.600 0.133 0.000 1.048 63 K CA 1.160 57.511 56.287 0.108 0.000 0.930 63 K CB -0.131 32.414 32.500 0.075 0.000 0.716 63 K HN 0.126 nan 8.250 nan 0.000 0.444 64 L N 0.402 121.717 121.223 0.153 0.000 2.093 64 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 64 L C 2.056 179.049 176.870 0.205 0.000 1.085 64 L CA 1.539 56.484 54.840 0.175 0.000 0.755 64 L CB -0.632 41.536 42.059 0.182 0.000 0.904 64 L HN 0.226 nan 8.230 nan 0.000 0.435 65 Y N 0.623 120.997 120.300 0.123 0.000 2.089 65 Y HA -0.293 4.256 4.550 -0.002 0.000 0.282 65 Y C 2.428 178.398 175.900 0.118 0.000 1.139 65 Y CA 2.236 60.423 58.100 0.144 0.000 1.123 65 Y CB -0.338 38.204 38.460 0.136 0.000 0.980 65 Y HN 0.335 nan 8.280 nan 0.000 0.493 66 N N 0.501 119.366 118.700 0.275 0.000 2.149 66 N HA -0.196 4.543 4.740 -0.002 0.000 0.188 66 N C 1.823 177.359 175.510 0.044 0.000 1.019 66 N CA 1.439 54.587 53.050 0.164 0.000 0.857 66 N CB -0.819 37.776 38.487 0.180 0.000 0.997 66 N HN 0.403 nan 8.380 nan 0.000 0.426 67 L N 0.955 122.214 121.223 0.059 0.000 2.079 67 L HA -0.102 4.237 4.340 -0.002 0.000 0.210 67 L C 1.885 178.793 176.870 0.063 0.000 1.081 67 L CA 1.418 56.293 54.840 0.058 0.000 0.752 67 L CB -0.267 41.828 42.059 0.060 0.000 0.896 67 L HN 0.183 nan 8.230 nan 0.000 0.433 68 V N -4.422 115.477 119.914 -0.025 0.000 3.612 68 V HA 0.176 4.295 4.120 -0.002 0.000 0.268 68 V C 2.081 177.913 176.094 -0.437 0.000 1.365 68 V CA 0.652 62.879 62.300 -0.122 0.000 1.044 68 V CB -0.715 31.103 31.823 -0.008 0.000 0.820 68 V HN 0.465 nan 8.190 nan 0.000 0.444 69 N N 2.988 121.389 118.700 -0.498 0.000 2.103 69 N HA -0.280 4.459 4.740 -0.002 0.000 0.200 69 N C 1.594 176.862 175.510 -0.403 0.000 1.016 69 N CA 3.345 56.020 53.050 -0.626 0.000 0.890 69 N CB -1.048 37.097 38.487 -0.570 0.000 1.075 69 N HN 0.563 nan 8.380 nan 0.000 0.506 70 T N -0.282 114.131 114.554 -0.236 0.000 2.732 70 T HA -0.149 4.200 4.350 -0.002 0.000 0.261 70 T C 1.790 176.348 174.700 -0.238 0.000 1.040 70 T CA 1.538 63.545 62.100 -0.154 0.000 1.145 70 T CB -0.549 68.267 68.868 -0.087 0.000 0.866 70 T HN 0.471 nan 8.240 nan 0.000 0.427 71 Q N 1.082 120.686 119.800 -0.325 0.000 2.152 71 Q HA -0.060 4.279 4.340 -0.002 0.000 0.206 71 Q C 1.966 177.681 176.000 -0.475 0.000 0.985 71 Q CA 1.633 57.158 55.803 -0.463 0.000 0.863 71 Q CB -0.720 27.545 28.738 -0.788 0.000 0.904 71 Q HN 0.530 nan 8.270 nan 0.000 0.422 72 L N 0.015 120.884 121.223 -0.590 0.000 2.179 72 L HA -0.048 4.291 4.340 -0.002 0.000 0.208 72 L C 2.127 178.755 176.870 -0.403 0.000 1.096 72 L CA 0.858 55.280 54.840 -0.697 0.000 0.779 72 L CB -0.402 40.816 42.059 -1.402 0.000 0.922 72 L HN 0.254 nan 8.230 nan 0.000 0.443 73 D N 1.498 121.755 120.400 -0.238 0.000 2.309 73 D HA -0.147 4.492 4.640 -0.002 0.000 0.212 73 D C 0.882 177.230 176.300 0.080 0.000 0.968 73 D CA 1.006 55.094 54.000 0.146 0.000 0.882 73 D CB 0.311 41.202 40.800 0.151 0.000 0.918 73 D HN 0.464 nan 8.370 nan 0.000 0.503 74 K N -0.162 120.218 120.400 -0.034 0.000 3.257 74 K HA 0.179 4.498 4.320 -0.002 0.000 0.196 74 K C 0.038 176.588 176.600 -0.083 0.000 1.089 74 K CA -0.463 55.804 56.287 -0.033 0.000 0.959 74 K CB -0.342 32.137 32.500 -0.035 0.000 0.719 74 K HN -0.094 nan 8.250 nan 0.000 0.446 75 L N 2.638 123.798 121.223 -0.104 0.000 2.660 75 L HA 0.033 4.372 4.340 -0.002 0.000 0.272 75 L C 0.656 177.478 176.870 -0.080 0.000 1.194 75 L CA 0.311 55.072 54.840 -0.132 0.000 0.945 75 L CB 0.271 42.262 42.059 -0.114 0.000 1.212 75 L HN 0.581 nan 8.230 nan 0.000 0.490 76 G N 3.582 112.321 108.800 -0.102 0.000 2.716 76 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.251 76 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.251 76 G C -0.502 174.369 174.900 -0.048 0.000 1.224 76 G CA -0.563 44.494 45.100 -0.071 0.000 0.891 76 G HN 0.729 nan 8.290 nan 0.000 0.561 77 D N -0.813 119.568 120.400 -0.033 0.000 2.383 77 D HA 0.402 5.040 4.640 -0.002 0.000 0.252 77 D C 1.355 177.644 176.300 -0.017 0.000 1.166 77 D CA 1.353 55.344 54.000 -0.015 0.000 0.879 77 D CB 0.557 41.351 40.800 -0.009 0.000 1.164 77 D HN 0.903 nan 8.370 nan 0.000 0.462 78 G N 3.070 111.874 108.800 0.007 0.000 2.155 78 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.257 78 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.257 78 G C 0.126 175.022 174.900 -0.005 0.000 0.983 78 G CA 0.223 45.337 45.100 0.024 0.000 0.676 78 G HN 0.567 nan 8.290 nan 0.000 0.528 79 D N -0.740 119.630 120.400 -0.050 0.000 2.440 79 D HA 0.752 5.391 4.640 -0.002 0.000 0.258 79 D C 0.261 176.526 176.300 -0.059 0.000 1.092 79 D CA 0.266 54.153 54.000 -0.188 0.000 1.016 79 D CB 1.189 41.870 40.800 -0.199 0.000 1.141 79 D HN 0.495 nan 8.370 nan 0.000 0.552 80 Y N -3.254 117.018 120.300 -0.047 0.000 2.677 80 Y HA 0.610 5.158 4.550 -0.002 0.000 0.334 80 Y C -1.611 174.263 175.900 -0.043 0.000 1.196 80 Y CA -1.266 56.814 58.100 -0.033 0.000 1.059 80 Y CB 0.688 39.151 38.460 0.006 0.000 1.315 80 Y HN 0.042 nan 8.280 nan 0.000 0.455 81 V N 2.355 122.387 119.914 0.197 0.000 2.483 81 V HA 0.367 4.486 4.120 -0.002 0.000 0.297 81 V C -1.126 174.953 176.094 -0.026 0.000 1.027 81 V CA -0.712 61.641 62.300 0.088 0.000 0.855 81 V CB 1.571 33.344 31.823 -0.082 0.000 0.995 81 V HN 0.776 nan 8.190 nan 0.000 0.424 82 D N 3.922 124.281 120.400 -0.067 0.000 2.198 82 D HA 0.457 5.096 4.640 -0.002 0.000 0.245 82 D C -0.855 175.258 176.300 -0.313 0.000 1.079 82 D CA 0.041 53.989 54.000 -0.086 0.000 0.854 82 D CB 1.791 42.593 40.800 0.003 0.000 1.148 82 D HN 0.322 nan 8.370 nan 0.000 0.456 83 F N 0.942 120.931 119.950 0.064 0.000 2.325 83 F HA 0.134 4.660 4.527 -0.002 0.000 0.369 83 F C 1.032 176.854 175.800 0.037 0.000 1.095 83 F CA -0.759 57.270 58.000 0.048 0.000 1.082 83 F CB 1.377 40.410 39.000 0.056 0.000 1.289 83 F HN 0.044 nan 8.300 nan 0.000 0.462 84 S N 3.598 119.383 115.700 0.142 0.000 2.494 84 S HA 0.357 4.826 4.470 -0.002 0.000 0.312 84 S C -0.368 174.306 174.600 0.124 0.000 1.121 84 S CA -0.505 57.758 58.200 0.105 0.000 1.068 84 S CB -0.213 63.017 63.200 0.050 0.000 1.141 84 S HN 0.351 nan 8.310 nan 0.000 0.527 85 V N 6.049 126.047 119.914 0.141 0.000 2.320 85 V HA 0.250 4.368 4.120 -0.002 0.000 0.265 85 V C -0.329 175.871 176.094 0.178 0.000 1.048 85 V CA -0.895 61.493 62.300 0.146 0.000 0.865 85 V CB 0.829 32.720 31.823 0.113 0.000 1.043 85 V HN 0.691 nan 8.190 nan 0.000 0.474 86 D N 5.054 125.528 120.400 0.123 0.000 2.317 86 D HA 0.423 5.061 4.640 -0.002 0.000 0.252 86 D C -0.340 176.032 176.300 0.119 0.000 1.174 86 D CA 0.371 54.415 54.000 0.073 0.000 0.866 86 D CB 0.657 41.467 40.800 0.016 0.000 1.127 86 D HN 0.640 nan 8.370 nan 0.000 0.467 87 Y N -0.086 120.205 120.300 -0.015 0.000 2.638 87 Y HA 0.694 5.243 4.550 -0.002 0.000 0.339 87 Y C -1.101 174.786 175.900 -0.021 0.000 1.084 87 Y CA -1.330 56.758 58.100 -0.020 0.000 1.068 87 Y CB 1.703 40.145 38.460 -0.029 0.000 1.294 87 Y HN 0.109 nan 8.280 nan 0.000 0.480 88 N N 1.841 120.571 118.700 0.051 0.000 2.655 88 N HA 0.200 4.939 4.740 -0.002 0.000 0.277 88 N C -0.768 174.798 175.510 0.093 0.000 1.177 88 N CA -0.462 52.568 53.050 -0.033 0.000 0.882 88 N CB 1.435 39.875 38.487 -0.078 0.000 1.481 88 N HN 0.959 nan 8.380 nan 0.000 0.547 89 L N 1.592 122.909 121.223 0.156 0.000 2.275 89 L HA -0.026 4.313 4.340 -0.002 0.000 0.215 89 L C 1.764 178.657 176.870 0.038 0.000 1.119 89 L CA 0.749 55.655 54.840 0.111 0.000 0.790 89 L CB 0.026 42.158 42.059 0.122 0.000 0.919 89 L HN 0.493 nan 8.230 nan 0.000 0.443 90 E N 0.377 120.589 120.200 0.018 0.000 2.219 90 E HA -0.204 4.145 4.350 -0.002 0.000 0.198 90 E C 1.430 178.018 176.600 -0.020 0.000 0.998 90 E CA 1.011 57.406 56.400 -0.008 0.000 0.818 90 E CB -0.328 29.363 29.700 -0.015 0.000 0.741 90 E HN 0.572 nan 8.360 nan 0.000 0.477 91 N N 0.879 119.574 118.700 -0.009 0.000 2.412 91 N HA -0.036 4.702 4.740 -0.002 0.000 0.184 91 N C 0.598 176.097 175.510 -0.018 0.000 1.101 91 N CA 0.130 53.171 53.050 -0.016 0.000 0.881 91 N CB 0.178 38.661 38.487 -0.007 0.000 0.969 91 N HN 0.129 nan 8.380 nan 0.000 0.459 92 K N 1.661 122.054 120.400 -0.011 0.000 2.489 92 K HA 0.109 4.427 4.320 -0.002 0.000 0.278 92 K C 0.096 176.666 176.600 -0.050 0.000 1.000 92 K CA 0.107 56.383 56.287 -0.018 0.000 1.012 92 K CB 0.354 32.849 32.500 -0.008 0.000 0.903 92 K HN 0.133 nan 8.250 nan 0.000 0.485 93 I N 0.583 121.128 120.570 -0.042 0.000 3.145 93 I HA 0.450 4.619 4.170 -0.002 0.000 0.313 93 I C -0.700 175.398 176.117 -0.032 0.000 1.122 93 I CA -1.347 59.919 61.300 -0.058 0.000 0.987 93 I CB 1.681 39.652 38.000 -0.048 0.000 1.236 93 I HN 0.395 nan 8.210 nan 0.000 0.453 94 I N 2.368 122.925 120.570 -0.022 0.000 2.312 94 I HA 0.186 4.355 4.170 -0.002 0.000 0.291 94 I C 1.256 177.453 176.117 0.134 0.000 1.031 94 I CA -0.183 61.145 61.300 0.046 0.000 1.293 94 I CB 1.715 39.751 38.000 0.059 0.000 1.403 94 I HN 0.879 nan 8.210 nan 0.000 0.484 95 T N 1.497 116.124 114.554 0.122 0.000 3.031 95 T HA 0.040 4.388 4.350 -0.002 0.000 0.254 95 T C 0.689 175.541 174.700 0.253 0.000 1.060 95 T CA -0.016 62.174 62.100 0.151 0.000 1.135 95 T CB -0.062 68.853 68.868 0.079 0.000 0.896 95 T HN 0.619 nan 8.240 nan 0.000 0.472 96 N N 1.312 120.096 118.700 0.139 0.000 2.372 96 N HA 0.177 4.916 4.740 -0.002 0.000 0.291 96 N C 0.728 176.077 175.510 -0.269 0.000 1.024 96 N CA -0.672 52.388 53.050 0.016 0.000 0.873 96 N CB 2.499 40.979 38.487 -0.012 0.000 1.206 96 N HN 0.303 nan 8.380 nan 0.000 0.486 97 Q N 2.430 121.787 119.800 -0.739 0.000 2.077 97 Q HA -0.257 4.081 4.340 -0.002 0.000 0.206 97 Q C 1.677 177.438 176.000 -0.399 0.000 0.989 97 Q CA 2.551 57.740 55.803 -1.023 0.000 0.853 97 Q CB -0.288 27.907 28.738 -0.905 0.000 0.907 97 Q HN 0.805 nan 8.270 nan 0.000 0.418 98 A N 1.210 123.889 122.820 -0.235 0.000 1.896 98 A HA -0.297 4.021 4.320 -0.002 0.000 0.220 98 A C 1.729 179.261 177.584 -0.087 0.000 1.206 98 A CA 2.192 54.155 52.037 -0.123 0.000 0.647 98 A CB -1.024 17.928 19.000 -0.079 0.000 0.828 98 A HN 0.560 nan 8.150 nan 0.000 0.455 99 D N -0.410 119.945 120.400 -0.074 0.000 2.182 99 D HA -0.023 4.616 4.640 -0.002 0.000 0.201 99 D C 2.194 178.490 176.300 -0.006 0.000 0.986 99 D CA 1.447 55.433 54.000 -0.024 0.000 0.847 99 D CB -0.378 40.423 40.800 0.001 0.000 0.942 99 D HN 0.474 nan 8.370 nan 0.000 0.467 100 A N 1.160 123.956 122.820 -0.040 0.000 1.854 100 A HA -0.151 4.168 4.320 -0.002 0.000 0.214 100 A C 2.041 179.630 177.584 0.010 0.000 1.192 100 A CA 1.104 53.146 52.037 0.008 0.000 0.611 100 A CB -0.352 18.646 19.000 -0.004 0.000 0.832 100 A HN 0.011 nan 8.150 nan 0.000 0.442 101 E N 0.211 120.390 120.200 -0.037 0.000 2.114 101 E HA -0.246 4.103 4.350 -0.002 0.000 0.199 101 E C 2.289 178.890 176.600 0.003 0.000 1.008 101 E CA 1.373 57.766 56.400 -0.012 0.000 0.810 101 E CB -0.661 29.017 29.700 -0.037 0.000 0.739 101 E HN 0.584 nan 8.360 nan 0.000 0.456 102 A N 1.185 124.001 122.820 -0.007 0.000 1.908 102 A HA -0.176 4.142 4.320 -0.002 0.000 0.218 102 A C 2.356 179.943 177.584 0.006 0.000 1.181 102 A CA 1.340 53.374 52.037 -0.006 0.000 0.627 102 A CB -0.698 18.296 19.000 -0.010 0.000 0.818 102 A HN 0.195 nan 8.150 nan 0.000 0.445 103 I N -0.509 120.078 120.570 0.029 0.000 2.226 103 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 103 I C 2.331 178.474 176.117 0.044 0.000 1.100 103 I CA 1.134 62.464 61.300 0.050 0.000 1.374 103 I CB -0.351 37.685 38.000 0.059 0.000 1.057 103 I HN 0.157 nan 8.210 nan 0.000 0.413 104 V N 1.042 120.990 119.914 0.057 0.000 2.343 104 V HA -0.298 3.820 4.120 -0.002 0.000 0.247 104 V C 2.707 178.819 176.094 0.030 0.000 1.051 104 V CA 2.592 64.938 62.300 0.076 0.000 1.036 104 V CB -1.196 30.694 31.823 0.112 0.000 0.654 104 V HN 0.657 nan 8.190 nan 0.000 0.451 105 T N -1.101 113.462 114.554 0.016 0.000 2.777 105 T HA -0.260 4.089 4.350 -0.002 0.000 0.266 105 T C 1.856 176.530 174.700 -0.044 0.000 1.040 105 T CA 1.603 63.703 62.100 0.000 0.000 1.141 105 T CB -0.352 68.513 68.868 -0.003 0.000 0.868 105 T HN 0.457 nan 8.240 nan 0.000 0.444 106 K N 1.024 121.382 120.400 -0.071 0.000 2.113 106 K HA -0.023 4.296 4.320 -0.002 0.000 0.208 106 K C 2.255 178.751 176.600 -0.174 0.000 1.047 106 K CA 1.198 57.395 56.287 -0.150 0.000 0.928 106 K CB -0.505 31.868 32.500 -0.210 0.000 0.716 106 K HN 0.408 nan 8.250 nan 0.000 0.446 107 L N 0.520 121.641 121.223 -0.171 0.000 2.044 107 L HA -0.133 4.206 4.340 -0.002 0.000 0.205 107 L C 1.964 178.632 176.870 -0.337 0.000 1.075 107 L CA 1.610 56.191 54.840 -0.431 0.000 0.747 107 L CB -0.460 41.036 42.059 -0.939 0.000 0.903 107 L HN 0.305 nan 8.230 nan 0.000 0.435 108 N N -0.631 118.017 118.700 -0.087 0.000 2.364 108 N HA -0.180 4.559 4.740 -0.002 0.000 0.183 108 N C 1.744 177.287 175.510 0.055 0.000 1.022 108 N CA 1.102 54.225 53.050 0.121 0.000 0.883 108 N CB -0.006 38.564 38.487 0.139 0.000 0.965 108 N HN 0.272 nan 8.380 nan 0.000 0.438 109 S N 0.041 115.728 115.700 -0.021 0.000 2.607 109 S HA 0.059 4.528 4.470 -0.002 0.000 0.224 109 S C 1.250 175.836 174.600 -0.024 0.000 0.969 109 S CA 0.338 58.520 58.200 -0.030 0.000 0.927 109 S CB -0.148 63.009 63.200 -0.072 0.000 0.772 109 S HN 0.268 nan 8.310 nan 0.000 0.533 110 L N 0.378 121.600 121.223 -0.001 0.000 2.693 110 L HA 0.337 4.676 4.340 -0.002 0.000 0.235 110 L C 1.936 178.862 176.870 0.093 0.000 1.127 110 L CA -0.063 54.796 54.840 0.031 0.000 0.914 110 L CB -0.439 41.637 42.059 0.027 0.000 1.193 110 L HN 0.291 nan 8.230 nan 0.000 0.502 111 N N 0.478 119.253 118.700 0.125 0.000 2.149 111 N HA -0.181 4.558 4.740 -0.002 0.000 0.188 111 N C 1.175 176.736 175.510 0.084 0.000 1.019 111 N CA 0.970 54.106 53.050 0.144 0.000 0.857 111 N CB 0.192 38.762 38.487 0.137 0.000 0.997 111 N HN 0.265 nan 8.380 nan 0.000 0.426 112 E N 0.962 121.197 120.200 0.058 0.000 2.489 112 E HA 0.002 4.351 4.350 -0.002 0.000 0.193 112 E C -0.011 176.611 176.600 0.038 0.000 1.057 112 E CA 0.129 56.553 56.400 0.041 0.000 0.866 112 E CB 0.139 29.857 29.700 0.029 0.000 0.916 112 E HN 0.325 nan 8.360 nan 0.000 0.500 113 K N 1.376 121.803 120.400 0.045 0.000 2.322 113 K HA 0.091 4.410 4.320 -0.002 0.000 0.283 113 K C -0.402 176.223 176.600 0.043 0.000 1.042 113 K CA 0.055 56.365 56.287 0.040 0.000 0.958 113 K CB 0.643 33.167 32.500 0.040 0.000 0.984 113 K HN -0.265 nan 8.250 nan 0.000 0.473 114 T N 5.458 120.034 114.554 0.037 0.000 2.814 114 T HA 0.143 4.491 4.350 -0.002 0.000 0.297 114 T C 1.222 175.948 174.700 0.043 0.000 0.956 114 T CA -0.298 61.825 62.100 0.039 0.000 1.123 114 T CB 0.604 69.493 68.868 0.035 0.000 0.902 114 T HN 0.563 nan 8.240 nan 0.000 0.528 115 L N 3.090 124.341 121.223 0.047 0.000 2.269 115 L HA 0.434 4.772 4.340 -0.002 0.000 0.200 115 L C 0.417 177.324 176.870 0.061 0.000 1.069 115 L CA 0.675 55.543 54.840 0.047 0.000 0.804 115 L CB 0.190 42.274 42.059 0.040 0.000 0.987 115 L HN 0.510 nan 8.230 nan 0.000 0.468 116 I N -0.598 120.018 120.570 0.076 0.000 2.534 116 I HA 0.216 4.384 4.170 -0.002 0.000 0.288 116 I C -1.152 175.022 176.117 0.095 0.000 1.077 116 I CA -0.873 60.496 61.300 0.115 0.000 1.051 116 I CB 2.290 40.397 38.000 0.178 0.000 1.234 116 I HN -0.102 nan 8.210 nan 0.000 0.425 117 D N 5.313 125.764 120.400 0.086 0.000 2.368 117 D HA 0.273 4.912 4.640 -0.002 0.000 0.240 117 D C 0.418 176.745 176.300 0.045 0.000 1.169 117 D CA 0.083 54.116 54.000 0.055 0.000 0.906 117 D CB 1.146 41.972 40.800 0.044 0.000 1.187 117 D HN 0.290 nan 8.370 nan 0.000 0.435 118 I N 1.221 121.806 120.570 0.026 0.000 2.826 118 I HA -0.094 4.074 4.170 -0.002 0.000 0.295 118 I C 1.071 177.181 176.117 -0.012 0.000 1.213 118 I CA 0.096 61.401 61.300 0.008 0.000 1.436 118 I CB 0.213 38.215 38.000 0.003 0.000 1.348 118 I HN 0.306 nan 8.210 nan 0.000 0.570 119 A N 5.631 128.430 122.820 -0.035 0.000 2.425 119 A HA 0.431 4.750 4.320 -0.002 0.000 0.242 119 A C 0.484 178.021 177.584 -0.078 0.000 1.077 119 A CA 0.085 52.074 52.037 -0.079 0.000 0.781 119 A CB 0.235 19.165 19.000 -0.118 0.000 1.020 119 A HN 0.825 nan 8.150 nan 0.000 0.494 120 T N -1.645 112.847 114.554 -0.103 0.000 2.768 120 T HA 0.481 4.829 4.350 -0.002 0.000 0.268 120 T C 0.785 175.402 174.700 -0.139 0.000 0.969 120 T CA 0.025 62.068 62.100 -0.096 0.000 1.008 120 T CB 0.922 69.745 68.868 -0.074 0.000 1.371 120 T HN 0.681 nan 8.240 nan 0.000 0.587 121 K N -0.416 119.912 120.400 -0.119 0.000 2.400 121 K HA 0.159 4.478 4.320 -0.002 0.000 0.194 121 K C 0.591 177.090 176.600 -0.169 0.000 1.033 121 K CA 0.595 56.798 56.287 -0.139 0.000 1.021 121 K CB 0.124 32.567 32.500 -0.095 0.000 0.808 121 K HN 0.383 nan 8.250 nan 0.000 0.505 122 D N 0.623 120.934 120.400 -0.150 0.000 2.423 122 D HA 0.051 4.690 4.640 -0.002 0.000 0.208 122 D C -0.282 175.916 176.300 -0.170 0.000 1.068 122 D CA 0.492 54.409 54.000 -0.138 0.000 0.860 122 D CB 0.981 41.734 40.800 -0.078 0.000 0.992 122 D HN 0.072 nan 8.370 nan 0.000 0.504 123 T N 0.646 115.080 114.554 -0.199 0.000 2.991 123 T HA 0.315 4.664 4.350 -0.002 0.000 0.303 123 T C -0.295 174.274 174.700 -0.219 0.000 1.015 123 T CA -0.633 61.382 62.100 -0.142 0.000 1.007 123 T CB 1.469 70.309 68.868 -0.047 0.000 1.034 123 T HN -0.241 nan 8.240 nan 0.000 0.446 124 F N 2.055 121.917 119.950 -0.148 0.000 2.563 124 F HA 0.526 5.051 4.527 -0.002 0.000 0.363 124 F C 1.429 177.009 175.800 -0.365 0.000 1.123 124 F CA 1.115 58.902 58.000 -0.355 0.000 1.307 124 F CB 0.537 39.265 39.000 -0.452 0.000 1.115 124 F HN 0.843 nan 8.300 nan 0.000 0.592 125 G N 1.957 110.575 108.800 -0.303 0.000 2.428 125 G HA2 0.361 4.320 3.960 -0.002 0.000 0.305 125 G HA3 0.361 4.320 3.960 -0.002 0.000 0.305 125 G C -1.587 173.259 174.900 -0.090 0.000 1.260 125 G CA -1.132 43.900 45.100 -0.113 0.000 0.853 125 G HN 0.183 nan 8.290 nan 0.000 0.480 126 M N 1.764 121.379 119.600 0.025 0.000 2.146 126 M HA 0.431 4.909 4.480 -0.002 0.000 0.352 126 M C 0.475 176.778 176.300 0.005 0.000 1.343 126 M CA -0.644 54.685 55.300 0.049 0.000 1.115 126 M CB 0.066 32.705 32.600 0.064 0.000 1.657 126 M HN 0.674 nan 8.290 nan 0.000 0.471 127 V N 0.914 120.833 119.914 0.008 0.000 2.881 127 V HA 0.732 4.851 4.120 -0.002 0.000 0.316 127 V C 0.408 176.511 176.094 0.014 0.000 1.070 127 V CA -1.029 61.270 62.300 -0.003 0.000 0.976 127 V CB 1.596 33.411 31.823 -0.013 0.000 1.038 127 V HN 0.866 nan 8.190 nan 0.000 0.446 128 S N 1.275 116.979 115.700 0.007 0.000 2.584 128 S HA 0.161 4.630 4.470 -0.002 0.000 0.270 128 S C 1.098 175.708 174.600 0.015 0.000 1.346 128 S CA 0.442 58.648 58.200 0.011 0.000 1.018 128 S CB 0.731 63.934 63.200 0.005 0.000 0.899 128 S HN 1.117 nan 8.310 nan 0.000 0.542 129 K N 0.803 121.213 120.400 0.017 0.000 2.365 129 K HA 0.032 4.351 4.320 -0.002 0.000 0.197 129 K C 0.506 177.114 176.600 0.013 0.000 1.042 129 K CA 0.813 57.111 56.287 0.018 0.000 0.987 129 K CB -0.436 32.075 32.500 0.019 0.000 0.779 129 K HN 0.587 nan 8.250 nan 0.000 0.484 130 T N 0.180 114.739 114.554 0.009 0.000 2.743 130 T HA 0.222 4.570 4.350 -0.002 0.000 0.292 130 T C -0.320 174.382 174.700 0.003 0.000 0.972 130 T CA -0.949 61.154 62.100 0.006 0.000 0.967 130 T CB 1.202 70.073 68.868 0.004 0.000 0.926 130 T HN 0.184 nan 8.240 nan 0.000 0.459 131 Q N 2.704 122.506 119.800 0.003 0.000 2.454 131 Q HA 0.216 4.555 4.340 -0.002 0.000 0.247 131 Q C 0.441 176.439 176.000 -0.003 0.000 1.028 131 Q CA -0.717 55.086 55.803 -0.001 0.000 0.910 131 Q CB 0.495 29.233 28.738 0.001 0.000 1.276 131 Q HN 0.871 nan 8.270 nan 0.000 0.489 132 D N -0.077 120.319 120.400 -0.006 0.000 2.380 132 D HA -0.079 4.560 4.640 -0.002 0.000 0.254 132 D C 0.873 177.170 176.300 -0.005 0.000 1.288 132 D CA 0.218 54.214 54.000 -0.006 0.000 1.008 132 D CB 0.178 40.972 40.800 -0.009 0.000 1.099 132 D HN 0.498 nan 8.370 nan 0.000 0.537 133 S N -0.883 114.814 115.700 -0.005 0.000 2.383 133 S HA -0.205 4.264 4.470 -0.002 0.000 0.229 133 S C 1.250 175.847 174.600 -0.004 0.000 1.030 133 S CA 0.827 59.025 58.200 -0.004 0.000 1.002 133 S CB -0.505 62.693 63.200 -0.004 0.000 0.829 133 S HN 0.537 nan 8.310 nan 0.000 0.467 134 E N 1.314 121.510 120.200 -0.006 0.000 2.511 134 E HA 0.165 4.514 4.350 -0.002 0.000 0.196 134 E C 1.328 177.925 176.600 -0.006 0.000 1.066 134 E CA 0.556 56.952 56.400 -0.006 0.000 0.871 134 E CB -0.651 29.044 29.700 -0.009 0.000 0.863 134 E HN 0.764 nan 8.360 nan 0.000 0.520 135 G N 1.848 110.645 108.800 -0.005 0.000 2.160 135 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.244 135 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.244 135 G C -0.010 174.887 174.900 -0.005 0.000 1.022 135 G CA 0.172 45.270 45.100 -0.003 0.000 0.741 135 G HN 0.011 nan 8.290 nan 0.000 0.508 136 K N 0.485 120.880 120.400 -0.009 0.000 2.203 136 K HA 0.408 4.727 4.320 -0.002 0.000 0.251 136 K C 0.407 176.998 176.600 -0.015 0.000 0.944 136 K CA -1.168 55.111 56.287 -0.014 0.000 0.829 136 K CB 0.795 33.283 32.500 -0.020 0.000 1.125 136 K HN 0.171 nan 8.250 nan 0.000 0.430 137 N N 0.619 119.308 118.700 -0.019 0.000 2.395 137 N HA 0.035 4.774 4.740 -0.002 0.000 0.246 137 N C -0.238 175.256 175.510 -0.027 0.000 1.246 137 N CA 0.004 53.042 53.050 -0.020 0.000 0.879 137 N CB 0.515 38.986 38.487 -0.026 0.000 1.098 137 N HN 0.139 nan 8.380 nan 0.000 0.444 138 V N 0.942 120.844 119.914 -0.020 0.000 2.667 138 V HA 0.497 4.616 4.120 -0.002 0.000 0.308 138 V C 0.540 176.620 176.094 -0.023 0.000 1.048 138 V CA -1.082 61.205 62.300 -0.022 0.000 0.928 138 V CB 1.611 33.426 31.823 -0.014 0.000 1.004 138 V HN 0.837 nan 8.190 nan 0.000 0.444 139 A N 3.113 125.917 122.820 -0.027 0.000 2.536 139 A HA 0.564 4.883 4.320 -0.002 0.000 0.234 139 A C 0.595 178.172 177.584 -0.012 0.000 1.076 139 A CA 0.664 52.686 52.037 -0.025 0.000 0.769 139 A CB 0.015 19.000 19.000 -0.025 0.000 1.020 139 A HN 1.430 nan 8.150 nan 0.000 0.508 140 A N 0.606 123.422 122.820 -0.006 0.000 2.271 140 A HA 0.534 4.853 4.320 -0.002 0.000 0.288 140 A C 1.447 179.033 177.584 0.003 0.000 1.094 140 A CA 0.228 52.267 52.037 0.003 0.000 0.828 140 A CB -0.089 18.919 19.000 0.013 0.000 1.091 140 A HN 1.365 nan 8.150 nan 0.000 0.493 141 T N -0.665 113.892 114.554 0.005 0.000 2.821 141 T HA 0.021 4.370 4.350 -0.002 0.000 0.267 141 T C 0.568 175.273 174.700 0.007 0.000 1.046 141 T CA 1.553 63.656 62.100 0.004 0.000 1.139 141 T CB -0.569 68.302 68.868 0.004 0.000 0.871 141 T HN 0.775 nan 8.240 nan 0.000 0.454 142 K N 0.376 120.783 120.400 0.011 0.000 2.443 142 K HA 0.800 5.119 4.320 -0.002 0.000 0.251 142 K C -0.978 175.634 176.600 0.021 0.000 0.972 142 K CA -1.278 55.018 56.287 0.014 0.000 0.833 142 K CB 1.959 34.468 32.500 0.014 0.000 1.317 142 K HN 0.040 nan 8.250 nan 0.000 0.441 143 A N 1.267 124.101 122.820 0.024 0.000 2.366 143 A HA 0.268 4.587 4.320 -0.002 0.000 0.249 143 A C -0.407 177.199 177.584 0.037 0.000 1.084 143 A CA -0.549 51.508 52.037 0.033 0.000 0.794 143 A CB 0.079 19.099 19.000 0.033 0.000 1.034 143 A HN 0.660 nan 8.150 nan 0.000 0.491 144 L N 1.536 122.789 121.223 0.049 0.000 2.385 144 L HA 0.280 4.619 4.340 -0.002 0.000 0.281 144 L C 0.195 177.090 176.870 0.041 0.000 1.106 144 L CA 0.787 55.654 54.840 0.045 0.000 0.856 144 L CB -0.255 41.839 42.059 0.058 0.000 1.186 144 L HN 0.677 nan 8.230 nan 0.000 0.453 145 K N 2.897 123.317 120.400 0.034 0.000 2.185 145 K HA 0.352 4.671 4.320 -0.002 0.000 0.240 145 K C 0.957 177.583 176.600 0.042 0.000 0.983 145 K CA -0.953 55.356 56.287 0.038 0.000 0.873 145 K CB 1.923 34.444 32.500 0.036 0.000 1.118 145 K HN 0.318 nan 8.250 nan 0.000 0.441 146 V N 2.099 122.051 119.914 0.063 0.000 2.282 146 V HA -0.333 3.786 4.120 -0.002 0.000 0.249 146 V C 2.157 178.291 176.094 0.066 0.000 1.057 146 V CA 2.188 64.544 62.300 0.094 0.000 1.032 146 V CB -0.671 31.246 31.823 0.156 0.000 0.645 146 V HN 0.825 nan 8.190 nan 0.000 0.447 147 K N -0.311 120.124 120.400 0.059 0.000 2.442 147 K HA -0.195 4.123 4.320 -0.002 0.000 0.198 147 K C 1.226 177.802 176.600 -0.041 0.000 1.044 147 K CA 1.829 58.119 56.287 0.005 0.000 0.948 147 K CB -0.297 32.220 32.500 0.028 0.000 0.762 147 K HN 0.426 nan 8.250 nan 0.000 0.472 148 D N 0.816 121.204 120.400 -0.020 0.000 2.305 148 D HA -0.023 4.616 4.640 -0.002 0.000 0.206 148 D C 1.786 178.059 176.300 -0.045 0.000 0.974 148 D CA 0.563 54.547 54.000 -0.026 0.000 0.871 148 D CB 0.460 41.258 40.800 -0.004 0.000 0.947 148 D HN 0.082 nan 8.370 nan 0.000 0.516 149 V N 0.341 120.225 119.914 -0.050 0.000 2.992 149 V HA 0.277 4.395 4.120 -0.002 0.000 0.250 149 V C 0.735 176.757 176.094 -0.119 0.000 1.090 149 V CA 0.725 62.990 62.300 -0.059 0.000 1.101 149 V CB 0.295 32.102 31.823 -0.027 0.000 0.743 149 V HN 0.177 nan 8.190 nan 0.000 0.468 150 A N -0.554 122.140 122.820 -0.209 0.000 2.605 150 A HA 0.667 4.985 4.320 -0.002 0.000 0.294 150 A C -0.359 176.808 177.584 -0.695 0.000 1.062 150 A CA -0.001 51.806 52.037 -0.385 0.000 0.682 150 A CB 1.318 20.103 19.000 -0.359 0.000 1.278 150 A HN 0.179 nan 8.150 nan 0.000 0.410 151 T N -0.949 113.211 114.554 -0.655 0.000 2.912 151 T HA 0.836 5.185 4.350 -0.002 0.000 0.288 151 T C -0.767 173.529 174.700 -0.673 0.000 1.030 151 T CA -0.469 61.221 62.100 -0.684 0.000 1.020 151 T CB 0.954 69.659 68.868 -0.271 0.000 1.056 151 T HN 0.460 nan 8.240 nan 0.000 0.480 152 F N 0.095 120.076 119.950 0.052 0.000 2.522 152 F HA 0.889 5.415 4.527 -0.002 0.000 0.324 152 F C 0.863 176.718 175.800 0.092 0.000 1.077 152 F CA -0.452 57.603 58.000 0.092 0.000 0.944 152 F CB 2.283 41.351 39.000 0.113 0.000 1.175 152 F HN 1.192 nan 8.300 nan 0.000 0.468 153 G N 0.893 109.875 108.800 0.304 0.000 2.340 153 G HA2 0.431 4.390 3.960 -0.002 0.000 0.299 153 G HA3 0.431 4.390 3.960 -0.002 0.000 0.299 153 G C -2.125 172.889 174.900 0.190 0.000 1.291 153 G CA -1.110 44.112 45.100 0.204 0.000 0.841 153 G HN 0.559 nan 8.290 nan 0.000 0.500 154 L N 0.969 122.281 121.223 0.148 0.000 2.305 154 L HA 0.407 4.745 4.340 -0.002 0.000 0.281 154 L C 0.901 177.851 176.870 0.133 0.000 1.085 154 L CA -0.701 54.230 54.840 0.152 0.000 0.813 154 L CB 1.307 43.459 42.059 0.156 0.000 1.157 154 L HN 0.597 nan 8.230 nan 0.000 0.436 155 K N 1.913 122.390 120.400 0.128 0.000 2.524 155 K HA 0.008 4.326 4.320 -0.002 0.000 0.279 155 K C 0.137 176.786 176.600 0.082 0.000 0.993 155 K CA 0.028 56.372 56.287 0.094 0.000 1.030 155 K CB 0.539 33.085 32.500 0.076 0.000 0.891 155 K HN 0.568 nan 8.250 nan 0.000 0.488 156 S N 1.796 117.533 115.700 0.062 0.000 2.572 156 S HA 0.301 4.769 4.470 -0.002 0.000 0.279 156 S C 0.544 175.162 174.600 0.031 0.000 1.341 156 S CA 0.580 58.811 58.200 0.052 0.000 1.043 156 S CB 0.910 64.133 63.200 0.040 0.000 0.887 156 S HN 0.907 nan 8.310 nan 0.000 0.516 157 G N 1.815 110.630 108.800 0.026 0.000 2.171 157 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.238 157 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.238 157 G C 0.237 175.102 174.900 -0.058 0.000 1.039 157 G CA -0.231 44.864 45.100 -0.008 0.000 0.759 157 G HN 1.043 nan 8.290 nan 0.000 0.501 158 G N -0.515 108.245 108.800 -0.066 0.000 2.476 158 G HA2 0.850 4.808 3.960 -0.002 0.000 0.286 158 G HA3 0.850 4.808 3.960 -0.002 0.000 0.286 158 G C 0.181 174.793 174.900 -0.480 0.000 1.177 158 G CA 0.648 45.578 45.100 -0.283 0.000 0.870 158 G HN 1.631 nan 8.290 nan 0.000 0.528 159 S N -0.196 115.029 115.700 -0.792 0.000 2.596 159 S HA 0.374 4.842 4.470 -0.002 0.000 0.270 159 S C 0.429 174.683 174.600 -0.578 0.000 1.155 159 S CA -0.815 57.059 58.200 -0.544 0.000 0.827 159 S CB 2.086 65.156 63.200 -0.218 0.000 1.130 159 S HN 0.579 nan 8.310 nan 0.000 0.467 160 E N 0.522 120.631 120.200 -0.152 0.000 2.160 160 E HA -0.186 4.163 4.350 -0.002 0.000 0.195 160 E C 0.661 177.225 176.600 -0.059 0.000 0.991 160 E CA 1.376 57.776 56.400 0.000 0.000 0.810 160 E CB -0.136 29.616 29.700 0.087 0.000 0.742 160 E HN 0.553 nan 8.360 nan 0.000 0.466 161 D N -0.354 119.998 120.400 -0.081 0.000 2.097 161 D HA -0.107 4.531 4.640 -0.002 0.000 0.195 161 D C 1.903 178.151 176.300 -0.086 0.000 0.989 161 D CA 1.323 55.284 54.000 -0.064 0.000 0.827 161 D CB -0.163 40.602 40.800 -0.058 0.000 0.966 161 D HN 0.058 nan 8.370 nan 0.000 0.456 162 T N -1.430 113.040 114.554 -0.141 0.000 3.015 162 T HA 0.407 4.756 4.350 -0.002 0.000 0.250 162 T C 0.456 175.057 174.700 -0.164 0.000 1.057 162 T CA 0.854 62.873 62.100 -0.135 0.000 1.066 162 T CB 0.287 69.073 68.868 -0.137 0.000 0.959 162 T HN 0.393 nan 8.240 nan 0.000 0.488 163 G N 0.275 108.921 108.800 -0.258 0.000 2.650 163 G HA2 -0.053 3.905 3.960 -0.002 0.000 0.686 163 G HA3 -0.053 3.905 3.960 -0.002 0.000 0.686 163 G C -1.286 173.396 174.900 -0.363 0.000 1.205 163 G CA -1.048 43.917 45.100 -0.225 0.000 0.781 163 G HN 0.281 nan 8.290 nan 0.000 0.648 164 Y N -0.545 119.738 120.300 -0.029 0.000 2.323 164 Y HA 0.551 5.100 4.550 -0.002 0.000 0.331 164 Y C 0.931 176.809 175.900 -0.036 0.000 1.092 164 Y CA -0.761 57.328 58.100 -0.017 0.000 1.150 164 Y CB 2.001 40.461 38.460 0.001 0.000 1.200 164 Y HN 0.451 nan 8.280 nan 0.000 0.472 165 V N 4.338 124.320 119.914 0.112 0.000 2.459 165 V HA 0.330 4.449 4.120 -0.002 0.000 0.295 165 V C -0.347 175.816 176.094 0.115 0.000 1.029 165 V CA -1.075 61.258 62.300 0.054 0.000 0.874 165 V CB 1.506 33.343 31.823 0.022 0.000 0.985 165 V HN 0.511 nan 8.190 nan 0.000 0.438 166 V N 4.328 124.310 119.914 0.114 0.000 2.461 166 V HA 0.351 4.470 4.120 -0.002 0.000 0.275 166 V C 0.170 176.426 176.094 0.269 0.000 1.047 166 V CA -0.172 62.239 62.300 0.185 0.000 0.955 166 V CB 1.211 33.132 31.823 0.164 0.000 0.988 166 V HN 0.978 nan 8.190 nan 0.000 0.471 167 E N 5.140 125.537 120.200 0.328 0.000 2.222 167 E HA 0.675 5.024 4.350 -0.002 0.000 0.267 167 E C -0.772 176.060 176.600 0.388 0.000 0.884 167 E CA -0.899 55.711 56.400 0.351 0.000 0.764 167 E CB 1.841 31.664 29.700 0.204 0.000 1.169 167 E HN 0.783 nan 8.360 nan 0.000 0.413 168 M N 2.028 121.811 119.600 0.305 0.000 2.364 168 M HA 0.548 5.027 4.480 -0.002 0.000 0.334 168 M C -1.353 174.940 176.300 -0.012 0.000 1.107 168 M CA -0.683 54.680 55.300 0.106 0.000 0.988 168 M CB 1.986 34.571 32.600 -0.027 0.000 1.673 168 M HN 0.104 nan 8.290 nan 0.000 0.441 169 K N 2.588 122.934 120.400 -0.090 0.000 2.274 169 K HA 0.697 5.016 4.320 -0.002 0.000 0.262 169 K C -0.444 176.080 176.600 -0.126 0.000 0.961 169 K CA -0.682 55.558 56.287 -0.080 0.000 0.833 169 K CB 2.060 34.526 32.500 -0.056 0.000 1.102 169 K HN 0.888 nan 8.250 nan 0.000 0.436 170 A N 2.359 125.124 122.820 -0.092 0.000 2.561 170 A HA 0.294 4.613 4.320 -0.002 0.000 0.234 170 A C 0.634 178.163 177.584 -0.091 0.000 1.055 170 A CA 0.432 52.414 52.037 -0.093 0.000 0.756 170 A CB 0.037 19.000 19.000 -0.062 0.000 0.986 170 A HN 0.837 nan 8.150 nan 0.000 0.505 171 G N -0.357 108.385 108.800 -0.095 0.000 2.525 171 G HA2 0.617 4.576 3.960 -0.002 0.000 0.287 171 G HA3 0.617 4.576 3.960 -0.002 0.000 0.287 171 G C -0.058 174.812 174.900 -0.050 0.000 1.350 171 G CA 0.021 45.075 45.100 -0.078 0.000 1.039 171 G HN 1.667 nan 8.290 nan 0.000 0.513 172 A N -0.886 121.911 122.820 -0.038 0.000 2.304 172 A HA 0.631 4.950 4.320 -0.002 0.000 0.314 172 A C -0.851 176.723 177.584 -0.017 0.000 1.187 172 A CA -0.453 51.570 52.037 -0.024 0.000 0.810 172 A CB 1.591 20.579 19.000 -0.019 0.000 1.183 172 A HN 0.859 nan 8.150 nan 0.000 0.487 173 V N 3.252 123.160 119.914 -0.010 0.000 2.378 173 V HA 0.277 4.396 4.120 -0.002 0.000 0.288 173 V C 0.602 176.699 176.094 0.007 0.000 1.016 173 V CA -0.306 61.994 62.300 -0.000 0.000 0.840 173 V CB 1.027 32.853 31.823 0.004 0.000 0.994 173 V HN 1.087 nan 8.190 nan 0.000 0.431 174 E N 1.245 121.450 120.200 0.009 0.000 2.086 174 E HA -0.017 4.331 4.350 -0.002 0.000 0.190 174 E C 0.080 176.693 176.600 0.021 0.000 0.975 174 E CA 0.267 56.674 56.400 0.012 0.000 0.813 174 E CB 0.225 29.930 29.700 0.009 0.000 0.768 174 E HN 0.727 nan 8.360 nan 0.000 0.457 175 D N 1.670 122.085 120.400 0.025 0.000 2.443 175 D HA 0.039 4.677 4.640 -0.002 0.000 0.234 175 D C 0.025 176.358 176.300 0.055 0.000 1.172 175 D CA 0.973 54.995 54.000 0.036 0.000 0.878 175 D CB 0.681 41.503 40.800 0.037 0.000 1.204 175 D HN -0.076 nan 8.370 nan 0.000 0.453 176 K N 0.140 120.582 120.400 0.070 0.000 2.331 176 K HA 0.390 4.709 4.320 -0.002 0.000 0.238 176 K C -1.060 175.639 176.600 0.165 0.000 1.058 176 K CA -0.933 55.418 56.287 0.106 0.000 0.871 176 K CB 1.501 34.052 32.500 0.086 0.000 1.292 176 K HN 0.343 nan 8.250 nan 0.000 0.470 177 Y N 0.145 120.479 120.300 0.057 0.000 2.334 177 Y HA 0.563 5.111 4.550 -0.002 0.000 0.336 177 Y C -0.269 175.731 175.900 0.168 0.000 0.960 177 Y CA 0.047 58.202 58.100 0.090 0.000 1.164 177 Y CB 1.149 39.638 38.460 0.047 0.000 1.155 177 Y HN 0.678 nan 8.280 nan 0.000 0.478 178 G N 4.631 113.354 108.800 -0.128 0.000 2.490 178 G HA2 0.293 4.252 3.960 -0.002 0.000 0.308 178 G HA3 0.293 4.252 3.960 -0.002 0.000 0.308 178 G C -1.908 172.895 174.900 -0.162 0.000 1.286 178 G CA -1.219 43.920 45.100 0.066 0.000 0.825 178 G HN 0.376 nan 8.290 nan 0.000 0.479 179 K N 0.225 120.437 120.400 -0.314 0.000 2.185 179 K HA 0.570 4.888 4.320 -0.002 0.000 0.269 179 K C 0.021 176.493 176.600 -0.214 0.000 0.987 179 K CA -0.568 55.463 56.287 -0.427 0.000 0.865 179 K CB 2.270 34.407 32.500 -0.605 0.000 1.090 179 K HN 0.268 nan 8.250 nan 0.000 0.450 180 V N 2.199 122.009 119.914 -0.173 0.000 2.788 180 V HA 0.009 4.127 4.120 -0.002 0.000 0.307 180 V C 1.426 177.460 176.094 -0.100 0.000 1.069 180 V CA 1.612 63.847 62.300 -0.109 0.000 1.173 180 V CB 0.602 32.371 31.823 -0.088 0.000 0.925 180 V HN 1.168 nan 8.190 nan 0.000 0.492 181 G N 3.149 111.907 108.800 -0.069 0.000 2.179 181 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.260 181 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.260 181 G C 0.075 174.941 174.900 -0.056 0.000 0.977 181 G CA 0.264 45.329 45.100 -0.057 0.000 0.641 181 G HN 0.783 nan 8.290 nan 0.000 0.533 182 D N 0.153 120.514 120.400 -0.065 0.000 2.302 182 D HA 0.548 5.186 4.640 -0.002 0.000 0.248 182 D C 1.486 177.773 176.300 -0.022 0.000 1.094 182 D CA 0.475 54.446 54.000 -0.049 0.000 0.897 182 D CB 1.393 42.155 40.800 -0.063 0.000 1.200 182 D HN 0.016 nan 8.370 nan 0.000 0.429 183 S N 1.983 117.676 115.700 -0.012 0.000 2.368 183 S HA -0.090 4.378 4.470 -0.002 0.000 0.224 183 S C 0.772 175.377 174.600 0.009 0.000 1.029 183 S CA 1.184 59.383 58.200 -0.002 0.000 0.988 183 S CB -0.290 62.910 63.200 0.000 0.000 0.838 183 S HN 0.694 nan 8.310 nan 0.000 0.462 184 T N 1.548 116.113 114.554 0.018 0.000 2.870 184 T HA 0.655 5.004 4.350 -0.002 0.000 0.300 184 T C 0.154 174.876 174.700 0.038 0.000 0.989 184 T CA -0.262 61.857 62.100 0.032 0.000 1.139 184 T CB 1.018 69.914 68.868 0.047 0.000 0.920 184 T HN 0.469 nan 8.240 nan 0.000 0.537 185 A N 3.371 126.213 122.820 0.036 0.000 2.520 185 A HA 0.532 4.851 4.320 -0.002 0.000 0.235 185 A C 1.158 178.781 177.584 0.064 0.000 1.065 185 A CA -0.094 51.968 52.037 0.040 0.000 0.764 185 A CB -0.584 18.436 19.000 0.034 0.000 1.002 185 A HN 1.315 nan 8.150 nan 0.000 0.502 186 G N 0.166 109.008 108.800 0.070 0.000 2.636 186 G HA2 0.447 4.406 3.960 -0.002 0.000 0.246 186 G HA3 0.447 4.406 3.960 -0.002 0.000 0.246 186 G C 0.397 175.364 174.900 0.112 0.000 1.216 186 G CA -0.030 45.136 45.100 0.109 0.000 0.854 186 G HN 1.235 nan 8.290 nan 0.000 0.572 187 I N -1.169 119.494 120.570 0.154 0.000 2.664 187 I HA 0.746 4.915 4.170 -0.002 0.000 0.308 187 I C 0.386 176.562 176.117 0.097 0.000 0.984 187 I CA -1.099 60.264 61.300 0.106 0.000 1.213 187 I CB 1.789 39.841 38.000 0.086 0.000 1.379 187 I HN 0.542 nan 8.210 nan 0.000 0.501 188 A N 6.006 128.855 122.820 0.049 0.000 2.354 188 A HA 0.513 4.831 4.320 -0.002 0.000 0.269 188 A C 0.153 177.741 177.584 0.008 0.000 1.109 188 A CA -0.644 51.413 52.037 0.034 0.000 0.800 188 A CB 0.295 19.305 19.000 0.017 0.000 1.045 188 A HN 0.624 nan 8.150 nan 0.000 0.489 189 I N 2.815 123.389 120.570 0.007 0.000 2.517 189 I HA 0.014 4.182 4.170 -0.002 0.000 0.285 189 I C -0.238 175.859 176.117 -0.034 0.000 1.106 189 I CA -0.191 61.092 61.300 -0.029 0.000 1.402 189 I CB -0.462 37.531 38.000 -0.012 0.000 1.399 189 I HN 0.503 nan 8.210 nan 0.000 0.535 190 N N 8.029 126.699 118.700 -0.050 0.000 2.405 190 N HA 0.282 5.021 4.740 -0.002 0.000 0.260 190 N C -0.024 175.460 175.510 -0.042 0.000 1.152 190 N CA -0.160 52.865 53.050 -0.042 0.000 0.948 190 N CB 1.166 39.626 38.487 -0.045 0.000 1.111 190 N HN 0.458 nan 8.380 nan 0.000 0.485 191 L N 2.645 123.846 121.223 -0.037 0.000 2.468 191 L HA 0.368 4.707 4.340 -0.002 0.000 0.254 191 L C -1.727 175.117 176.870 -0.044 0.000 1.171 191 L CA -1.881 52.934 54.840 -0.041 0.000 0.809 191 L CB -0.076 41.958 42.059 -0.042 0.000 1.155 191 L HN 0.187 nan 8.230 nan 0.000 0.473 192 P HA -0.022 nan 4.420 nan 0.000 0.263 192 P C -0.147 177.126 177.300 -0.044 0.000 1.195 192 P CA 0.269 63.335 63.100 -0.056 0.000 0.762 192 P CB 0.576 32.224 31.700 -0.086 0.000 0.799 193 S N 0.523 116.205 115.700 -0.030 0.000 2.733 193 S HA 0.214 4.683 4.470 -0.002 0.000 0.247 193 S C 0.435 175.032 174.600 -0.005 0.000 1.043 193 S CA 0.021 58.211 58.200 -0.018 0.000 1.066 193 S CB -0.213 62.977 63.200 -0.015 0.000 1.045 193 S HN 0.499 nan 8.310 nan 0.000 0.586 194 T N -3.061 111.492 114.554 -0.002 0.000 2.841 194 T HA 0.678 5.027 4.350 -0.002 0.000 0.296 194 T C 0.697 175.416 174.700 0.030 0.000 1.166 194 T CA -0.102 62.009 62.100 0.018 0.000 1.007 194 T CB 0.948 69.826 68.868 0.018 0.000 1.253 194 T HN 1.242 nan 8.240 nan 0.000 0.511 195 G N 0.407 109.253 108.800 0.075 0.000 2.246 195 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.273 195 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.273 195 G C 0.545 175.555 174.900 0.183 0.000 1.055 195 G CA 0.403 45.592 45.100 0.148 0.000 0.851 195 G HN 0.902 nan 8.290 nan 0.000 0.500 196 L N -1.148 120.166 121.223 0.153 0.000 2.554 196 L HA 0.257 4.595 4.340 -0.002 0.000 0.226 196 L C 1.185 178.280 176.870 0.375 0.000 1.137 196 L CA 0.789 55.716 54.840 0.145 0.000 0.863 196 L CB -0.042 42.063 42.059 0.077 0.000 0.985 196 L HN 0.424 nan 8.230 nan 0.000 0.451 197 E N -1.126 119.340 120.200 0.444 0.000 2.340 197 E HA 0.345 4.693 4.350 -0.002 0.000 0.273 197 E C -1.749 174.973 176.600 0.202 0.000 0.891 197 E CA -0.735 55.880 56.400 0.357 0.000 0.757 197 E CB 2.655 32.456 29.700 0.168 0.000 1.231 197 E HN -0.090 nan 8.360 nan 0.000 0.439 198 Y N 0.617 120.811 120.300 -0.176 0.000 2.338 198 Y HA 0.566 5.114 4.550 -0.002 0.000 0.333 198 Y C -0.709 175.090 175.900 -0.168 0.000 0.968 198 Y CA -0.500 57.395 58.100 -0.341 0.000 1.123 198 Y CB 1.530 39.493 38.460 -0.827 0.000 1.165 198 Y HN 0.608 nan 8.280 nan 0.000 0.452 199 A N 3.881 126.233 122.820 -0.779 0.000 2.571 199 A HA 0.620 4.939 4.320 -0.002 0.000 0.274 199 A C 1.246 178.444 177.584 -0.644 0.000 1.196 199 A CA 0.389 52.095 52.037 -0.551 0.000 0.957 199 A CB -0.633 18.214 19.000 -0.255 0.000 1.150 199 A HN 1.772 nan 8.150 nan 0.000 0.539 200 G N 0.903 108.986 108.800 -1.195 0.000 3.226 200 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.270 200 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.270 200 G C 0.497 175.227 174.900 -0.284 0.000 1.592 200 G CA 0.202 44.951 45.100 -0.584 0.000 1.055 200 G HN 0.956 nan 8.290 nan 0.000 0.582 201 K N 0.141 120.443 120.400 -0.163 0.000 3.069 201 K HA -0.122 4.196 4.320 -0.002 0.000 0.267 201 K C 1.309 177.898 176.600 -0.019 0.000 1.082 201 K CA 1.455 57.697 56.287 -0.076 0.000 0.782 201 K CB -1.912 30.540 32.500 -0.081 0.000 1.230 201 K HN 2.709 nan 8.250 nan 0.000 0.488 202 G N 0.009 108.806 108.800 -0.005 0.000 2.153 202 G HA2 -0.379 3.579 3.960 -0.002 0.000 0.252 202 G HA3 -0.379 3.579 3.960 -0.002 0.000 0.252 202 G C 0.198 175.124 174.900 0.043 0.000 0.994 202 G CA 1.052 46.166 45.100 0.022 0.000 0.698 202 G HN 0.846 nan 8.290 nan 0.000 0.521 203 T N -2.411 112.186 114.554 0.072 0.000 2.940 203 T HA 0.865 5.214 4.350 -0.002 0.000 0.288 203 T C -0.099 174.715 174.700 0.191 0.000 1.045 203 T CA 0.372 62.538 62.100 0.111 0.000 1.018 203 T CB 2.586 71.527 68.868 0.120 0.000 1.151 203 T HN 1.369 nan 8.240 nan 0.000 0.529 204 T N -1.318 113.289 114.554 0.088 0.000 2.903 204 T HA 0.622 4.971 4.350 -0.002 0.000 0.299 204 T C -0.202 174.343 174.700 -0.259 0.000 1.093 204 T CA -0.978 61.091 62.100 -0.051 0.000 1.002 204 T CB 0.646 69.497 68.868 -0.028 0.000 1.127 204 T HN 0.719 nan 8.240 nan 0.000 0.488 205 I N 2.570 122.763 120.570 -0.628 0.000 2.742 205 I HA 0.063 4.231 4.170 -0.002 0.000 0.287 205 I C 0.367 176.164 176.117 -0.533 0.000 1.186 205 I CA 0.228 61.094 61.300 -0.724 0.000 1.417 205 I CB 0.168 37.460 38.000 -1.181 0.000 1.377 205 I HN 0.667 nan 8.210 nan 0.000 0.556 206 D N 7.072 127.271 120.400 -0.336 0.000 2.411 206 D HA 0.111 4.749 4.640 -0.002 0.000 0.225 206 D C 0.498 176.700 176.300 -0.162 0.000 1.156 206 D CA -0.218 53.688 54.000 -0.156 0.000 0.874 206 D CB 0.394 41.156 40.800 -0.064 0.000 1.034 206 D HN 0.289 nan 8.370 nan 0.000 0.502 207 F N 2.045 121.977 119.950 -0.030 0.000 2.771 207 F HA 0.018 4.545 4.527 -0.001 0.000 0.299 207 F C 1.875 177.668 175.800 -0.013 0.000 1.177 207 F CA 0.122 58.108 58.000 -0.024 0.000 1.450 207 F CB -0.047 38.928 39.000 -0.042 0.000 1.114 207 F HN 0.337 nan 8.300 nan 0.000 0.587 208 N N 0.032 118.810 118.700 0.129 0.000 2.416 208 N HA -0.031 4.707 4.740 -0.002 0.000 0.177 208 N C 1.366 176.904 175.510 0.046 0.000 1.036 208 N CA 0.834 53.930 53.050 0.078 0.000 0.901 208 N CB 0.001 38.521 38.487 0.054 0.000 0.976 208 N HN 0.322 nan 8.380 nan 0.000 0.444 209 K N -0.540 119.875 120.400 0.025 0.000 2.380 209 K HA 0.187 4.505 4.320 -0.002 0.000 0.198 209 K C -0.042 176.559 176.600 0.002 0.000 1.070 209 K CA 0.101 56.394 56.287 0.009 0.000 1.040 209 K CB 0.884 33.384 32.500 0.000 0.000 0.903 209 K HN -0.098 nan 8.250 nan 0.000 0.549 210 T N 1.643 116.194 114.554 -0.004 0.000 2.832 210 T HA 0.248 4.597 4.350 -0.002 0.000 0.296 210 T C 0.419 175.128 174.700 0.016 0.000 0.968 210 T CA -0.161 61.931 62.100 -0.013 0.000 1.107 210 T CB 0.549 69.375 68.868 -0.070 0.000 0.916 210 T HN 0.201 nan 8.240 nan 0.000 0.517 211 L N 0.822 122.040 121.223 -0.008 0.000 3.717 211 L HA -0.171 4.167 4.340 -0.002 0.000 0.411 211 L C -0.040 176.844 176.870 0.023 0.000 1.233 211 L CA 0.299 55.149 54.840 0.016 0.000 0.917 211 L CB -1.069 41.032 42.059 0.070 0.000 1.902 211 L HN 0.392 nan 8.230 nan 0.000 0.894 212 K N 0.095 120.500 120.400 0.008 0.000 2.159 212 K HA 0.645 4.963 4.320 -0.002 0.000 0.266 212 K C -0.182 176.412 176.600 -0.010 0.000 0.975 212 K CA -0.494 55.797 56.287 0.007 0.000 0.865 212 K CB 1.675 34.180 32.500 0.008 0.000 1.087 212 K HN -0.052 nan 8.250 nan 0.000 0.446 213 V N 2.928 122.835 119.914 -0.012 0.000 2.583 213 V HA 0.190 4.309 4.120 -0.002 0.000 0.287 213 V C 0.011 176.077 176.094 -0.047 0.000 1.051 213 V CA -0.250 62.029 62.300 -0.035 0.000 1.010 213 V CB 1.166 32.971 31.823 -0.030 0.000 0.988 213 V HN 0.637 nan 8.190 nan 0.000 0.478 214 D N 3.148 123.504 120.400 -0.074 0.000 2.620 214 D HA 0.403 5.042 4.640 -0.002 0.000 0.252 214 D C -1.211 175.012 176.300 -0.128 0.000 1.207 214 D CA -0.187 53.766 54.000 -0.078 0.000 0.884 214 D CB 2.252 43.015 40.800 -0.061 0.000 1.262 214 D HN 0.277 nan 8.370 nan 0.000 0.552 215 V N 3.179 123.012 119.914 -0.136 0.000 2.427 215 V HA 0.464 4.583 4.120 -0.002 0.000 0.286 215 V C 0.640 176.655 176.094 -0.132 0.000 1.034 215 V CA -0.488 61.694 62.300 -0.196 0.000 0.893 215 V CB 1.519 33.215 31.823 -0.213 0.000 0.982 215 V HN 0.685 nan 8.190 nan 0.000 0.452 216 T N 0.718 115.191 114.554 -0.135 0.000 2.856 216 T HA 0.733 5.082 4.350 -0.002 0.000 0.283 216 T C 0.671 175.317 174.700 -0.090 0.000 1.008 216 T CA 0.181 62.227 62.100 -0.091 0.000 0.997 216 T CB 1.750 70.575 68.868 -0.072 0.000 0.992 216 T HN 1.566 nan 8.240 nan 0.000 0.454 217 G N 0.754 109.516 108.800 -0.064 0.000 2.255 217 G HA2 0.237 4.196 3.960 -0.002 0.000 0.196 217 G HA3 0.237 4.196 3.960 -0.002 0.000 0.196 217 G C 1.197 176.068 174.900 -0.049 0.000 0.998 217 G CA 0.579 45.645 45.100 -0.058 0.000 0.656 217 G HN 2.123 nan 8.290 nan 0.000 0.490 218 G N 0.607 109.378 108.800 -0.049 0.000 2.665 218 G HA2 -0.192 3.766 3.960 -0.002 0.000 0.326 218 G HA3 -0.192 3.766 3.960 -0.002 0.000 0.326 218 G C 2.003 176.893 174.900 -0.016 0.000 1.231 218 G CA 3.224 48.311 45.100 -0.022 0.000 0.992 218 G HN 2.173 nan 8.290 nan 0.000 0.549 219 S N -0.967 114.743 115.700 0.017 0.000 2.383 219 S HA 0.087 4.555 4.470 -0.002 0.000 0.229 219 S C 1.274 175.913 174.600 0.064 0.000 1.030 219 S CA 2.309 60.545 58.200 0.060 0.000 1.002 219 S CB -0.271 62.965 63.200 0.059 0.000 0.829 219 S HN 1.322 nan 8.310 nan 0.000 0.467 220 T N 4.070 118.630 114.554 0.010 0.000 3.154 220 T HA 0.489 4.837 4.350 -0.002 0.000 0.381 220 T C -2.928 171.721 174.700 -0.085 0.000 1.368 220 T CA -1.370 60.728 62.100 -0.002 0.000 1.155 220 T CB 1.251 70.133 68.868 0.025 0.000 1.120 220 T HN 0.210 nan 8.240 nan 0.000 0.570 221 P HA 0.092 nan 4.420 nan 0.000 0.264 221 P C 0.670 177.899 177.300 -0.119 0.000 1.193 221 P CA 0.031 62.995 63.100 -0.227 0.000 0.763 221 P CB 0.672 32.132 31.700 -0.400 0.000 0.810 222 S N 2.008 117.651 115.700 -0.095 0.000 2.554 222 S HA 0.531 4.999 4.470 -0.002 0.000 0.227 222 S C 0.490 175.050 174.600 -0.068 0.000 1.050 222 S CA 0.176 58.342 58.200 -0.058 0.000 0.927 222 S CB 0.277 63.451 63.200 -0.043 0.000 0.859 222 S HN 0.557 nan 8.310 nan 0.000 0.494 223 A N 0.669 123.422 122.820 -0.112 0.000 2.547 223 A HA 0.720 5.039 4.320 -0.002 0.000 0.297 223 A C -1.447 176.010 177.584 -0.212 0.000 1.056 223 A CA -0.625 51.337 52.037 -0.125 0.000 0.688 223 A CB 1.768 20.715 19.000 -0.088 0.000 1.282 223 A HN 0.487 nan 8.150 nan 0.000 0.400 224 V N 0.764 120.542 119.914 -0.226 0.000 2.577 224 V HA 0.833 4.952 4.120 -0.002 0.000 0.303 224 V C 0.182 176.173 176.094 -0.171 0.000 1.042 224 V CA -0.012 62.111 62.300 -0.295 0.000 0.872 224 V CB 1.351 32.887 31.823 -0.478 0.000 0.998 224 V HN 1.679 nan 8.190 nan 0.000 0.423 225 A N 4.065 126.801 122.820 -0.139 0.000 2.498 225 A HA 0.969 5.288 4.320 -0.002 0.000 0.298 225 A C -1.223 176.317 177.584 -0.074 0.000 1.075 225 A CA -0.654 51.329 52.037 -0.089 0.000 0.714 225 A CB 2.199 21.157 19.000 -0.070 0.000 1.299 225 A HN 0.711 nan 8.150 nan 0.000 0.407 226 V N 1.727 121.607 119.914 -0.056 0.000 2.540 226 V HA 0.595 4.714 4.120 -0.002 0.000 0.302 226 V C 0.570 176.639 176.094 -0.041 0.000 1.035 226 V CA -0.354 61.921 62.300 -0.042 0.000 0.873 226 V CB 1.629 33.432 31.823 -0.034 0.000 0.992 226 V HN 1.134 nan 8.190 nan 0.000 0.428 227 S N 3.236 118.914 115.700 -0.035 0.000 2.632 227 S HA 0.748 5.216 4.470 -0.002 0.000 0.267 227 S C 0.491 175.056 174.600 -0.060 0.000 1.276 227 S CA 0.057 58.235 58.200 -0.037 0.000 0.998 227 S CB 1.679 64.865 63.200 -0.023 0.000 0.953 227 S HN 1.052 nan 8.310 nan 0.000 0.547 228 G N -0.065 108.691 108.800 -0.074 0.000 2.773 228 G HA2 0.517 4.476 3.960 -0.002 0.000 0.186 228 G HA3 0.517 4.476 3.960 -0.002 0.000 0.186 228 G C -0.725 174.082 174.900 -0.155 0.000 1.411 228 G CA -1.080 43.919 45.100 -0.168 0.000 1.054 228 G HN 0.566 nan 8.290 nan 0.000 0.579 229 F N 0.120 120.073 119.950 0.004 0.000 2.602 229 F HA 0.356 4.881 4.527 -0.002 0.000 0.385 229 F C 0.588 176.356 175.800 -0.054 0.000 1.063 229 F CA -0.171 57.796 58.000 -0.055 0.000 1.233 229 F CB 0.531 39.517 39.000 -0.024 0.000 1.067 229 F HN -0.106 nan 8.300 nan 0.000 0.564 230 V N 2.744 122.717 119.914 0.098 0.000 2.540 230 V HA 0.608 4.726 4.120 -0.002 0.000 0.302 230 V C -0.052 176.028 176.094 -0.023 0.000 1.035 230 V CA -0.764 61.557 62.300 0.036 0.000 0.873 230 V CB 2.131 33.959 31.823 0.007 0.000 0.992 230 V HN 0.894 nan 8.190 nan 0.000 0.428 231 T N 1.573 116.122 114.554 -0.008 0.000 2.926 231 T HA 0.776 5.124 4.350 -0.002 0.000 0.289 231 T C -0.828 173.863 174.700 -0.014 0.000 1.054 231 T CA -0.954 61.123 62.100 -0.039 0.000 1.015 231 T CB 2.275 71.155 68.868 0.020 0.000 1.167 231 T HN 0.752 nan 8.240 nan 0.000 0.526 232 K N 0.633 121.023 120.400 -0.017 0.000 2.318 232 K HA 0.575 4.894 4.320 -0.002 0.000 0.249 232 K C -1.354 175.256 176.600 0.018 0.000 0.942 232 K CA -0.994 55.295 56.287 0.003 0.000 0.808 232 K CB 1.293 33.793 32.500 -0.000 0.000 1.189 232 K HN 0.399 nan 8.250 nan 0.000 0.428 233 D N 1.937 122.351 120.400 0.023 0.000 2.423 233 D HA -0.025 4.614 4.640 -0.002 0.000 0.238 233 D C 0.407 176.723 176.300 0.025 0.000 1.142 233 D CA 0.043 54.059 54.000 0.028 0.000 0.884 233 D CB 0.815 41.631 40.800 0.027 0.000 1.199 233 D HN 0.503 nan 8.370 nan 0.000 0.438 234 D N -0.174 120.242 120.400 0.027 0.000 2.091 234 D HA -0.068 4.570 4.640 -0.002 0.000 0.199 234 D C 1.244 177.553 176.300 0.016 0.000 0.980 234 D CA 1.331 55.344 54.000 0.022 0.000 0.831 234 D CB 0.215 41.027 40.800 0.020 0.000 0.987 234 D HN 0.566 nan 8.370 nan 0.000 0.460 235 T N -2.570 111.991 114.554 0.011 0.000 2.724 235 T HA 0.304 4.653 4.350 -0.002 0.000 0.274 235 T C 0.228 174.937 174.700 0.015 0.000 0.984 235 T CA -0.731 61.375 62.100 0.009 0.000 1.024 235 T CB 1.666 70.529 68.868 -0.009 0.000 1.320 235 T HN -0.325 nan 8.240 nan 0.000 0.555 236 D N -0.222 120.189 120.400 0.019 0.000 2.339 236 D HA 0.206 4.845 4.640 -0.002 0.000 0.217 236 D C 0.406 176.721 176.300 0.024 0.000 1.050 236 D CA -0.091 53.924 54.000 0.026 0.000 0.856 236 D CB -0.066 40.755 40.800 0.035 0.000 0.922 236 D HN 0.208 nan 8.370 nan 0.000 0.518 237 L N 1.336 122.560 121.223 0.003 0.000 2.525 237 L HA 0.091 4.430 4.340 -0.002 0.000 0.278 237 L C 0.707 177.619 176.870 0.070 0.000 1.218 237 L CA -0.141 54.698 54.840 -0.002 0.000 0.878 237 L CB 0.359 42.360 42.059 -0.097 0.000 1.127 237 L HN -0.065 nan 8.230 nan 0.000 0.492 238 A N 3.932 126.824 122.820 0.120 0.000 2.429 238 A HA 0.104 4.422 4.320 -0.002 0.000 0.242 238 A C 1.233 178.933 177.584 0.194 0.000 1.088 238 A CA 0.015 52.127 52.037 0.124 0.000 0.784 238 A CB 0.121 19.180 19.000 0.099 0.000 1.038 238 A HN 0.833 nan 8.150 nan 0.000 0.501 239 K N -0.017 120.446 120.400 0.105 0.000 2.103 239 K HA -0.013 4.306 4.320 -0.002 0.000 0.204 239 K C 0.697 177.342 176.600 0.074 0.000 1.052 239 K CA 1.555 57.905 56.287 0.104 0.000 0.945 239 K CB -0.105 32.417 32.500 0.037 0.000 0.722 239 K HN 0.907 nan 8.250 nan 0.000 0.443 240 S N -2.624 112.998 115.700 -0.131 0.000 2.618 240 S HA 0.840 5.309 4.470 -0.002 0.000 0.277 240 S C 0.062 174.281 174.600 -0.636 0.000 1.138 240 S CA -0.408 57.489 58.200 -0.505 0.000 0.844 240 S CB 1.957 64.990 63.200 -0.278 0.000 1.127 240 S HN 0.408 nan 8.310 nan 0.000 0.474 241 G N 0.174 108.452 108.800 -0.869 0.000 2.292 241 G HA2 0.361 4.320 3.960 -0.002 0.000 0.194 241 G HA3 0.361 4.320 3.960 -0.002 0.000 0.194 241 G C -1.192 173.473 174.900 -0.391 0.000 1.329 241 G CA -0.048 44.771 45.100 -0.469 0.000 1.100 241 G HN 1.292 nan 8.290 nan 0.000 0.470 242 T N 1.112 115.629 114.554 -0.062 0.000 3.011 242 T HA 0.584 4.932 4.350 -0.002 0.000 0.303 242 T C -0.182 174.618 174.700 0.166 0.000 0.997 242 T CA 0.015 62.168 62.100 0.088 0.000 1.007 242 T CB 1.029 69.914 68.868 0.028 0.000 1.017 242 T HN 1.174 nan 8.240 nan 0.000 0.443 243 I N 1.701 122.391 120.570 0.200 0.000 2.412 243 I HA 0.596 4.765 4.170 -0.002 0.000 0.296 243 I C -0.263 175.895 176.117 0.068 0.000 0.987 243 I CA -0.693 60.650 61.300 0.073 0.000 1.180 243 I CB 1.560 39.514 38.000 -0.077 0.000 1.340 243 I HN 0.488 nan 8.210 nan 0.000 0.455 244 N N 5.293 124.032 118.700 0.065 0.000 2.434 244 N HA 0.377 5.115 4.740 -0.002 0.000 0.272 244 N C -1.340 174.243 175.510 0.122 0.000 1.040 244 N CA -0.464 52.640 53.050 0.091 0.000 0.956 244 N CB 1.647 40.171 38.487 0.063 0.000 1.108 244 N HN 0.554 nan 8.380 nan 0.000 0.481 245 V N 4.391 124.421 119.914 0.194 0.000 2.326 245 V HA 0.344 4.463 4.120 -0.002 0.000 0.281 245 V C 0.332 176.619 176.094 0.322 0.000 1.015 245 V CA -0.755 61.694 62.300 0.249 0.000 0.823 245 V CB 0.979 32.926 31.823 0.205 0.000 1.009 245 V HN 0.643 nan 8.190 nan 0.000 0.436 246 R N 3.135 123.755 120.500 0.200 0.000 2.404 246 R HA 0.716 5.055 4.340 -0.002 0.000 0.291 246 R C -1.300 175.114 176.300 0.190 0.000 1.025 246 R CA -0.388 55.794 56.100 0.137 0.000 0.991 246 R CB 1.740 32.019 30.300 -0.035 0.000 1.053 246 R HN 0.504 nan 8.270 nan 0.000 0.479 247 V N 6.848 126.897 119.914 0.224 0.000 2.376 247 V HA 0.402 4.520 4.120 -0.002 0.000 0.287 247 V C -0.130 176.072 176.094 0.181 0.000 1.015 247 V CA -0.410 62.022 62.300 0.220 0.000 0.834 247 V CB 1.284 33.285 31.823 0.297 0.000 1.001 247 V HN 0.653 nan 8.190 nan 0.000 0.428 248 I N 4.342 125.001 120.570 0.147 0.000 3.206 248 I HA 0.665 4.833 4.170 -0.002 0.000 0.313 248 I C -0.547 175.632 176.117 0.104 0.000 1.103 248 I CA -0.943 60.443 61.300 0.143 0.000 0.985 248 I CB 2.535 40.623 38.000 0.146 0.000 1.240 248 I HN 0.657 nan 8.210 nan 0.000 0.464 249 N N 0.000 118.751 118.700 0.084 0.000 1.763 249 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 249 N CA 0.000 53.089 53.050 0.066 0.000 0.885 249 N CB 0.000 38.520 38.487 0.055 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667