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 3oex_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMKTVTVRDL VVGEGAPKII VSLMGKTITD VKSEALAYRE ADFDILEWRV DATA SEQUENCE DHFANVTTAE SVLEAAGAIR EIITDKPLLF TFRSAKEGGE QALTTGQYID DATA SEQUENCE LNRAAVDSGL VDMIDLELFT GDDEVKATVG YAHQHNVAVI MSNHDFHKTP DATA SEQUENCE AAEEIVQRLR KMQELGADIP KIAVMPQTKA DVLTLLTATV EMQERYADRP DATA SEQUENCE IITMSMSKTG VISRLAGEVF GSAATFGAVK KASAPGQISV ADLRTVLTIL DATA SEQUENCE HQA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.589 177.584 0.009 0.000 1.274 0 A CA 0.000 52.039 52.037 0.004 0.000 0.836 0 A CB 0.000 19.001 19.000 0.001 0.000 0.831 1 M N 2.788 122.395 119.600 0.010 0.000 2.227 1 M HA 0.237 4.718 4.480 0.001 0.000 0.349 1 M C 0.444 176.750 176.300 0.011 0.000 1.443 1 M CA 0.025 55.333 55.300 0.014 0.000 1.110 1 M CB 0.191 32.801 32.600 0.017 0.000 1.773 1 M HN 0.703 nan 8.290 nan 0.000 0.463 2 K N 3.369 123.775 120.400 0.011 0.000 2.098 2 K HA 0.489 4.809 4.320 0.001 0.000 0.257 2 K C -0.211 176.394 176.600 0.009 0.000 0.999 2 K CA -0.791 55.500 56.287 0.006 0.000 0.924 2 K CB 0.647 33.148 32.500 0.002 0.000 1.028 2 K HN 0.659 nan 8.250 nan 0.000 0.466 3 T N -1.752 112.806 114.554 0.006 0.000 2.862 3 T HA 0.405 4.755 4.350 0.001 0.000 0.276 3 T C -0.148 174.557 174.700 0.008 0.000 0.974 3 T CA -0.957 61.148 62.100 0.008 0.000 0.966 3 T CB 1.223 70.094 68.868 0.005 0.000 1.072 3 T HN 0.329 nan 8.240 nan 0.000 0.538 4 V N 1.380 121.301 119.914 0.013 0.000 2.444 4 V HA 0.464 4.584 4.120 0.001 0.000 0.294 4 V C -0.083 176.020 176.094 0.016 0.000 1.022 4 V CA -0.737 61.573 62.300 0.017 0.000 0.850 4 V CB 1.710 33.551 31.823 0.031 0.000 0.992 4 V HN 1.141 nan 8.190 nan 0.000 0.426 5 T N 4.814 119.375 114.554 0.012 0.000 2.758 5 T HA 0.574 4.924 4.350 0.001 0.000 0.285 5 T C -0.314 174.398 174.700 0.019 0.000 0.981 5 T CA -0.412 61.694 62.100 0.011 0.000 0.965 5 T CB 1.313 70.183 68.868 0.004 0.000 0.927 5 T HN 0.659 nan 8.240 nan 0.000 0.448 6 V N 2.019 121.947 119.914 0.022 0.000 2.443 6 V HA 0.648 4.769 4.120 0.001 0.000 0.293 6 V C 0.357 176.466 176.094 0.025 0.000 1.021 6 V CA -1.498 60.821 62.300 0.032 0.000 0.848 6 V CB 1.140 32.990 31.823 0.045 0.000 0.998 6 V HN 0.952 nan 8.190 nan 0.000 0.424 7 R N 3.655 124.169 120.500 0.023 0.000 3.225 7 R HA -0.234 4.107 4.340 0.001 0.000 0.245 7 R C 0.385 176.689 176.300 0.007 0.000 0.928 7 R CA 1.193 57.302 56.100 0.016 0.000 0.632 7 R CB -1.664 28.650 30.300 0.023 0.000 1.038 7 R HN 1.096 nan 8.270 nan 0.000 0.461 8 D N -2.689 117.713 120.400 0.004 0.000 2.946 8 D HA -0.265 4.375 4.640 0.001 0.000 0.202 8 D C 0.049 176.345 176.300 -0.006 0.000 1.068 8 D CA 1.553 55.551 54.000 -0.003 0.000 1.011 8 D CB -0.784 40.012 40.800 -0.007 0.000 1.105 8 D HN 0.343 nan 8.370 nan 0.000 0.425 9 L N 1.645 122.866 121.223 -0.003 0.000 2.276 9 L HA 0.364 4.705 4.340 0.001 0.000 0.286 9 L C -0.327 176.540 176.870 -0.003 0.000 1.061 9 L CA -0.434 54.401 54.840 -0.008 0.000 0.807 9 L CB 1.661 43.716 42.059 -0.006 0.000 1.177 9 L HN -0.143 nan 8.230 nan 0.000 0.429 10 V N 6.497 126.406 119.914 -0.008 0.000 2.348 10 V HA 0.323 4.444 4.120 0.001 0.000 0.270 10 V C -0.013 176.077 176.094 -0.005 0.000 1.037 10 V CA -0.597 61.701 62.300 -0.005 0.000 0.872 10 V CB 1.195 33.014 31.823 -0.006 0.000 1.002 10 V HN 0.555 nan 8.190 nan 0.000 0.464 11 V N 4.526 124.442 119.914 0.002 0.000 2.439 11 V HA 0.780 4.900 4.120 0.001 0.000 0.282 11 V C 1.153 177.252 176.094 0.008 0.000 1.039 11 V CA 0.791 63.093 62.300 0.004 0.000 0.913 11 V CB 0.750 32.580 31.823 0.013 0.000 0.983 11 V HN 1.120 nan 8.190 nan 0.000 0.460 12 G N 4.047 112.851 108.800 0.007 0.000 2.229 12 G HA2 -0.136 3.825 3.960 0.001 0.000 0.189 12 G HA3 -0.136 3.825 3.960 0.001 0.000 0.189 12 G C -0.053 174.852 174.900 0.009 0.000 1.000 12 G CA -0.195 44.912 45.100 0.012 0.000 0.663 12 G HN 0.609 nan 8.290 nan 0.000 0.493 13 E N -0.115 120.086 120.200 0.002 0.000 2.227 13 E HA 0.544 4.895 4.350 0.001 0.000 0.268 13 E C 0.917 177.512 176.600 -0.009 0.000 0.907 13 E CA -0.082 56.321 56.400 0.004 0.000 0.786 13 E CB 1.904 31.606 29.700 0.003 0.000 1.191 13 E HN 1.265 nan 8.360 nan 0.000 0.411 14 G N 1.673 110.482 108.800 0.015 0.000 2.552 14 G HA2 -0.246 3.714 3.960 0.001 0.000 0.265 14 G HA3 -0.246 3.714 3.960 0.001 0.000 0.265 14 G C -0.022 174.821 174.900 -0.096 0.000 1.234 14 G CA -0.361 44.730 45.100 -0.016 0.000 0.944 14 G HN 0.799 nan 8.290 nan 0.000 0.568 15 A N 1.337 123.953 122.820 -0.341 0.000 2.407 15 A HA 0.667 4.987 4.320 0.001 0.000 0.248 15 A C -1.528 175.990 177.584 -0.111 0.000 1.082 15 A CA -0.080 51.809 52.037 -0.247 0.000 0.785 15 A CB -0.093 18.674 19.000 -0.389 0.000 1.020 15 A HN 0.659 nan 8.150 nan 0.000 0.489 16 P HA 0.074 nan 4.420 nan 0.000 0.267 16 P C -0.509 176.770 177.300 -0.036 0.000 1.200 16 P CA 0.161 63.248 63.100 -0.021 0.000 0.772 16 P CB 0.360 32.066 31.700 0.010 0.000 0.855 17 K N 2.660 123.041 120.400 -0.033 0.000 2.118 17 K HA 0.408 4.729 4.320 0.001 0.000 0.264 17 K C 0.283 176.856 176.600 -0.046 0.000 1.000 17 K CA -0.432 55.832 56.287 -0.038 0.000 0.929 17 K CB 0.701 33.180 32.500 -0.035 0.000 1.021 17 K HN 0.428 nan 8.250 nan 0.000 0.463 18 I N 3.455 124.009 120.570 -0.027 0.000 2.336 18 I HA 0.324 4.495 4.170 0.001 0.000 0.292 18 I C 0.108 176.201 176.117 -0.041 0.000 0.991 18 I CA -0.629 60.655 61.300 -0.026 0.000 1.227 18 I CB 0.780 38.805 38.000 0.041 0.000 1.366 18 I HN 0.263 nan 8.210 nan 0.000 0.466 19 I N 6.913 127.344 120.570 -0.231 0.000 2.441 19 I HA 0.490 4.660 4.170 0.001 0.000 0.295 19 I C -0.371 175.586 176.117 -0.267 0.000 0.994 19 I CA -0.975 60.113 61.300 -0.352 0.000 1.144 19 I CB 1.976 39.404 38.000 -0.954 0.000 1.314 19 I HN 0.287 nan 8.210 nan 0.000 0.445 20 V N 1.370 121.171 119.914 -0.189 0.000 2.823 20 V HA 0.639 4.759 4.120 0.001 0.000 0.312 20 V C -0.274 175.828 176.094 0.013 0.000 1.072 20 V CA -0.456 61.758 62.300 -0.144 0.000 0.937 20 V CB 1.770 33.296 31.823 -0.495 0.000 1.013 20 V HN 0.686 nan 8.190 nan 0.000 0.430 21 S N 4.058 119.846 115.700 0.147 0.000 2.462 21 S HA 0.682 5.152 4.470 0.001 0.000 0.294 21 S C -0.496 174.195 174.600 0.152 0.000 1.144 21 S CA -0.459 57.835 58.200 0.156 0.000 1.088 21 S CB 1.247 64.525 63.200 0.130 0.000 1.009 21 S HN 0.926 nan 8.310 nan 0.000 0.484 22 L N 4.403 125.652 121.223 0.043 0.000 2.296 22 L HA 0.624 4.964 4.340 0.001 0.000 0.286 22 L C -1.211 175.651 176.870 -0.013 0.000 1.023 22 L CA -0.522 54.220 54.840 -0.163 0.000 0.812 22 L CB 0.706 42.543 42.059 -0.370 0.000 1.223 22 L HN 0.661 nan 8.230 nan 0.000 0.421 23 M N 5.241 124.785 119.600 -0.093 0.000 2.142 23 M HA 0.563 5.044 4.480 0.001 0.000 0.299 23 M C -0.278 176.034 176.300 0.019 0.000 0.960 23 M CA -0.320 54.908 55.300 -0.120 0.000 0.920 23 M CB 1.976 34.301 32.600 -0.458 0.000 1.541 23 M HN 0.657 nan 8.290 nan 0.000 0.429 24 G N 1.693 110.607 108.800 0.190 0.000 2.719 24 G HA2 0.347 4.307 3.960 0.001 0.000 0.298 24 G HA3 0.347 4.307 3.960 0.001 0.000 0.298 24 G C -0.259 174.832 174.900 0.319 0.000 1.433 24 G CA -0.524 44.704 45.100 0.213 0.000 1.034 24 G HN 0.793 nan 8.290 nan 0.000 0.517 25 K N 0.394 120.902 120.400 0.180 0.000 2.167 25 K HA 0.055 4.375 4.320 0.001 0.000 0.203 25 K C 1.205 177.760 176.600 -0.075 0.000 1.052 25 K CA 1.477 57.809 56.287 0.076 0.000 0.956 25 K CB 0.147 32.659 32.500 0.019 0.000 0.735 25 K HN 0.641 nan 8.250 nan 0.000 0.451 26 T N -3.163 111.409 114.554 0.030 0.000 2.926 26 T HA 0.235 4.586 4.350 0.001 0.000 0.289 26 T C 1.070 175.924 174.700 0.256 0.000 1.054 26 T CA -0.887 61.211 62.100 -0.003 0.000 1.015 26 T CB 1.191 70.055 68.868 -0.006 0.000 1.167 26 T HN 0.057 nan 8.240 nan 0.000 0.526 27 I N 0.581 121.328 120.570 0.296 0.000 2.264 27 I HA -0.192 3.978 4.170 0.001 0.000 0.248 27 I C 2.216 178.403 176.117 0.116 0.000 1.111 27 I CA 1.734 63.194 61.300 0.266 0.000 1.382 27 I CB -0.376 37.745 38.000 0.202 0.000 1.060 27 I HN 0.851 nan 8.210 nan 0.000 0.418 28 T N 0.794 115.398 114.554 0.083 0.000 2.720 28 T HA -0.195 4.156 4.350 0.001 0.000 0.268 28 T C 1.431 176.153 174.700 0.036 0.000 1.037 28 T CA 1.817 63.944 62.100 0.044 0.000 1.144 28 T CB -0.364 68.524 68.868 0.033 0.000 0.864 28 T HN 0.440 nan 8.240 nan 0.000 0.444 29 D N 0.752 121.185 120.400 0.055 0.000 2.117 29 D HA -0.034 4.607 4.640 0.001 0.000 0.198 29 D C 2.336 178.647 176.300 0.018 0.000 0.982 29 D CA 0.593 54.620 54.000 0.044 0.000 0.828 29 D CB -0.676 40.165 40.800 0.068 0.000 0.967 29 D HN 0.199 nan 8.370 nan 0.000 0.464 30 V N 1.358 121.295 119.914 0.040 0.000 2.332 30 V HA -0.274 3.846 4.120 0.001 0.000 0.248 30 V C 2.342 178.358 176.094 -0.130 0.000 1.055 30 V CA 1.722 63.982 62.300 -0.067 0.000 1.038 30 V CB -0.375 31.389 31.823 -0.097 0.000 0.651 30 V HN 0.194 nan 8.190 nan 0.000 0.450 31 K N 0.642 120.997 120.400 -0.076 0.000 2.025 31 K HA -0.141 4.180 4.320 0.001 0.000 0.207 31 K C 2.422 178.992 176.600 -0.050 0.000 1.049 31 K CA 1.740 57.984 56.287 -0.071 0.000 0.933 31 K CB -0.392 32.085 32.500 -0.039 0.000 0.714 31 K HN 0.645 nan 8.250 nan 0.000 0.438 32 S N 1.318 117.002 115.700 -0.027 0.000 2.382 32 S HA -0.129 4.342 4.470 0.001 0.000 0.228 32 S C 1.841 176.434 174.600 -0.012 0.000 1.027 32 S CA 0.861 59.056 58.200 -0.007 0.000 0.991 32 S CB -0.185 63.020 63.200 0.008 0.000 0.823 32 S HN 0.170 nan 8.310 nan 0.000 0.469 33 E N 2.140 122.306 120.200 -0.057 0.000 2.047 33 E HA 0.008 4.358 4.350 0.001 0.000 0.191 33 E C 2.511 178.993 176.600 -0.197 0.000 0.987 33 E CA 1.240 57.569 56.400 -0.118 0.000 0.799 33 E CB -0.835 28.725 29.700 -0.233 0.000 0.752 33 E HN 0.646 nan 8.360 nan 0.000 0.449 34 A N 1.256 123.946 122.820 -0.215 0.000 1.908 34 A HA -0.160 4.160 4.320 0.001 0.000 0.218 34 A C 2.401 179.992 177.584 0.011 0.000 1.181 34 A CA 1.189 53.136 52.037 -0.150 0.000 0.627 34 A CB -0.741 18.170 19.000 -0.148 0.000 0.818 34 A HN 0.181 nan 8.150 nan 0.000 0.445 35 L N -0.964 120.267 121.223 0.013 0.000 2.056 35 L HA -0.170 4.170 4.340 0.001 0.000 0.207 35 L C 3.039 179.970 176.870 0.102 0.000 1.078 35 L CA 1.002 55.872 54.840 0.050 0.000 0.749 35 L CB -0.424 41.651 42.059 0.028 0.000 0.901 35 L HN 0.436 nan 8.230 nan 0.000 0.433 36 A N -1.267 121.631 122.820 0.131 0.000 2.015 36 A HA -0.202 4.119 4.320 0.001 0.000 0.219 36 A C 1.840 179.599 177.584 0.291 0.000 1.163 36 A CA 1.265 53.413 52.037 0.185 0.000 0.646 36 A CB -0.548 18.568 19.000 0.193 0.000 0.806 36 A HN 0.396 nan 8.150 nan 0.000 0.448 37 Y N -0.837 119.498 120.300 0.058 0.000 2.523 37 Y HA 0.127 4.677 4.550 0.001 0.000 0.279 37 Y C 2.205 178.241 175.900 0.227 0.000 1.139 37 Y CA 0.074 58.248 58.100 0.124 0.000 1.296 37 Y CB -0.391 38.112 38.460 0.073 0.000 1.045 37 Y HN 0.302 nan 8.280 nan 0.000 0.538 38 R N 0.794 121.464 120.500 0.283 0.000 2.113 38 R HA -0.222 4.118 4.340 0.001 0.000 0.244 38 R C 1.133 177.503 176.300 0.118 0.000 1.142 38 R CA 2.279 58.484 56.100 0.176 0.000 0.953 38 R CB -0.045 30.316 30.300 0.102 0.000 0.860 38 R HN 0.422 nan 8.270 nan 0.000 0.438 39 E N -0.700 119.562 120.200 0.104 0.000 2.481 39 E HA 0.160 4.510 4.350 0.001 0.000 0.198 39 E C -0.154 176.477 176.600 0.052 0.000 1.027 39 E CA -0.144 56.286 56.400 0.049 0.000 0.900 39 E CB 0.778 30.499 29.700 0.035 0.000 0.993 39 E HN 0.301 nan 8.360 nan 0.000 0.482 40 A N 1.911 124.809 122.820 0.129 0.000 2.466 40 A HA 0.011 4.331 4.320 0.001 0.000 0.238 40 A C 0.000 177.663 177.584 0.131 0.000 1.074 40 A CA -0.144 51.983 52.037 0.151 0.000 0.774 40 A CB 0.282 19.392 19.000 0.185 0.000 1.015 40 A HN -0.023 nan 8.150 nan 0.000 0.498 41 D N 1.367 121.829 120.400 0.102 0.000 2.468 41 D HA 0.495 5.136 4.640 0.001 0.000 0.218 41 D C -0.709 175.661 176.300 0.117 0.000 1.155 41 D CA 0.171 54.184 54.000 0.022 0.000 0.924 41 D CB -0.554 40.250 40.800 0.007 0.000 1.029 41 D HN 0.350 nan 8.370 nan 0.000 0.515 42 F N 0.132 120.059 119.950 -0.039 0.000 2.715 42 F HA 0.531 5.058 4.527 0.001 0.000 0.318 42 F C 0.206 175.987 175.800 -0.033 0.000 1.141 42 F CA -0.885 57.090 58.000 -0.042 0.000 0.950 42 F CB 1.063 40.037 39.000 -0.044 0.000 1.374 42 F HN -0.149 nan 8.300 nan 0.000 0.477 43 D N 0.521 120.989 120.400 0.113 0.000 2.463 43 D HA 0.302 4.943 4.640 0.001 0.000 0.237 43 D C 0.163 176.524 176.300 0.102 0.000 1.013 43 D CA 1.096 55.097 54.000 0.002 0.000 0.910 43 D CB 1.290 42.088 40.800 -0.004 0.000 1.080 43 D HN 0.348 nan 8.370 nan 0.000 0.498 44 I N 1.314 122.039 120.570 0.259 0.000 2.545 44 I HA 0.217 4.387 4.170 0.001 0.000 0.292 44 I C -1.182 175.123 176.117 0.313 0.000 1.040 44 I CA -1.012 60.419 61.300 0.219 0.000 1.068 44 I CB 3.034 41.075 38.000 0.069 0.000 1.251 44 I HN -0.218 nan 8.210 nan 0.000 0.424 45 L N 6.247 127.657 121.223 0.311 0.000 2.265 45 L HA 0.418 4.759 4.340 0.001 0.000 0.289 45 L C -0.137 176.830 176.870 0.160 0.000 1.033 45 L CA 0.109 55.082 54.840 0.220 0.000 0.814 45 L CB 1.036 43.276 42.059 0.302 0.000 1.203 45 L HN 0.589 nan 8.230 nan 0.000 0.423 46 E N 4.486 124.764 120.200 0.130 0.000 2.174 46 E HA 0.135 4.486 4.350 0.001 0.000 0.282 46 E C -1.707 175.015 176.600 0.204 0.000 0.992 46 E CA -0.751 55.758 56.400 0.181 0.000 0.803 46 E CB 0.723 30.563 29.700 0.233 0.000 1.090 46 E HN 0.649 nan 8.360 nan 0.000 0.396 47 W N 6.565 127.852 121.300 -0.023 0.000 2.308 47 W HA 0.278 4.939 4.660 0.000 0.000 0.311 47 W C -0.685 175.741 176.519 -0.155 0.000 1.088 47 W CA -1.269 56.015 57.345 -0.103 0.000 1.309 47 W CB 0.730 30.125 29.460 -0.107 0.000 1.229 47 W HN 0.439 nan 8.180 nan 0.000 0.427 48 R N 5.875 126.296 120.500 -0.133 0.000 2.612 48 R HA 0.075 4.415 4.340 0.001 0.000 0.273 48 R C 0.894 176.857 176.300 -0.562 0.000 1.376 48 R CA -0.037 55.888 56.100 -0.292 0.000 1.171 48 R CB -0.024 30.192 30.300 -0.139 0.000 1.151 48 R HN 0.542 nan 8.270 nan 0.000 0.560 49 V N 1.832 121.153 119.914 -0.989 0.000 2.490 49 V HA -0.246 3.874 4.120 0.001 0.000 0.250 49 V C 1.997 177.825 176.094 -0.443 0.000 1.061 49 V CA 2.068 63.692 62.300 -1.127 0.000 1.064 49 V CB -0.418 30.618 31.823 -1.311 0.000 0.670 49 V HN 0.628 nan 8.190 nan 0.000 0.461 50 D N -0.640 119.412 120.400 -0.580 0.000 2.309 50 D HA -0.258 4.383 4.640 0.001 0.000 0.212 50 D C 1.681 177.793 176.300 -0.315 0.000 0.968 50 D CA 1.287 54.851 54.000 -0.727 0.000 0.882 50 D CB -0.547 39.524 40.800 -1.215 0.000 0.918 50 D HN 0.575 nan 8.370 nan 0.000 0.503 51 H N -0.977 117.961 119.070 -0.220 0.000 2.547 51 H HA 0.036 4.592 4.556 0.000 0.000 0.272 51 H C -0.030 175.331 175.328 0.055 0.000 0.989 51 H CA -0.010 55.993 56.048 -0.074 0.000 1.214 51 H CB 0.032 29.772 29.762 -0.037 0.000 1.389 51 H HN 0.125 nan 8.280 nan 0.000 0.577 52 F N 2.259 122.227 119.950 0.030 0.000 2.444 52 F HA 0.371 4.898 4.527 0.001 0.000 0.360 52 F C 0.363 176.203 175.800 0.066 0.000 1.106 52 F CA -1.054 57.005 58.000 0.098 0.000 1.170 52 F CB 0.251 39.341 39.000 0.149 0.000 1.113 52 F HN -0.066 nan 8.300 nan 0.000 0.521 53 A N 5.515 128.133 122.820 -0.336 0.000 2.511 53 A HA 0.144 4.465 4.320 0.001 0.000 0.242 53 A C 0.643 178.081 177.584 -0.244 0.000 1.069 53 A CA -0.159 51.728 52.037 -0.250 0.000 0.763 53 A CB -0.204 18.657 19.000 -0.232 0.000 1.001 53 A HN 0.913 nan 8.150 nan 0.000 0.498 54 N N 0.342 119.003 118.700 -0.064 0.000 2.714 54 N HA -0.174 4.567 4.740 0.001 0.000 0.253 54 N C 0.822 176.396 175.510 0.106 0.000 1.024 54 N CA 0.959 54.011 53.050 0.003 0.000 0.726 54 N CB -1.841 36.627 38.487 -0.031 0.000 0.908 54 N HN 1.278 nan 8.380 nan 0.000 0.542 55 V N -3.516 116.517 119.914 0.199 0.000 2.982 55 V HA -0.158 3.962 4.120 0.001 0.000 0.265 55 V C 2.129 178.336 176.094 0.189 0.000 1.122 55 V CA 2.157 64.643 62.300 0.310 0.000 1.143 55 V CB -0.465 31.545 31.823 0.312 0.000 0.726 55 V HN 0.462 nan 8.190 nan 0.000 0.507 56 T N 0.275 114.899 114.554 0.115 0.000 3.118 56 T HA 0.004 4.355 4.350 0.001 0.000 0.260 56 T C 0.811 175.555 174.700 0.074 0.000 1.139 56 T CA 1.078 63.217 62.100 0.065 0.000 1.085 56 T CB -0.720 68.169 68.868 0.035 0.000 0.934 56 T HN 0.690 nan 8.240 nan 0.000 0.518 57 T N 2.141 116.762 114.554 0.112 0.000 2.794 57 T HA 0.582 4.932 4.350 0.001 0.000 0.304 57 T C 1.446 176.229 174.700 0.138 0.000 0.973 57 T CA 0.004 62.169 62.100 0.109 0.000 0.972 57 T CB 1.094 70.027 68.868 0.109 0.000 0.952 57 T HN 0.255 nan 8.240 nan 0.000 0.509 58 A N 3.078 125.955 122.820 0.095 0.000 1.892 58 A HA -0.177 4.143 4.320 0.001 0.000 0.218 58 A C 2.186 179.831 177.584 0.101 0.000 1.188 58 A CA 1.844 53.934 52.037 0.087 0.000 0.631 58 A CB -0.508 18.519 19.000 0.046 0.000 0.822 58 A HN 0.821 nan 8.150 nan 0.000 0.447 59 E N -0.219 120.036 120.200 0.090 0.000 2.118 59 E HA -0.159 4.191 4.350 0.001 0.000 0.195 59 E C 2.105 178.778 176.600 0.123 0.000 0.992 59 E CA 1.375 57.827 56.400 0.086 0.000 0.804 59 E CB -0.075 29.666 29.700 0.069 0.000 0.741 59 E HN 0.608 nan 8.360 nan 0.000 0.458 60 S N -0.218 115.590 115.700 0.180 0.000 2.355 60 S HA -0.119 4.352 4.470 0.001 0.000 0.222 60 S C 2.039 176.811 174.600 0.288 0.000 1.031 60 S CA 1.078 59.447 58.200 0.281 0.000 0.993 60 S CB -0.122 63.307 63.200 0.382 0.000 0.859 60 S HN 0.145 nan 8.310 nan 0.000 0.453 61 V N 2.429 122.505 119.914 0.271 0.000 2.295 61 V HA -0.157 3.963 4.120 0.001 0.000 0.246 61 V C 2.220 178.423 176.094 0.181 0.000 1.049 61 V CA 1.504 63.921 62.300 0.196 0.000 1.024 61 V CB -0.802 31.173 31.823 0.254 0.000 0.648 61 V HN 0.406 nan 8.190 nan 0.000 0.447 62 L N -0.200 121.102 121.223 0.131 0.000 2.046 62 L HA -0.227 4.114 4.340 0.001 0.000 0.208 62 L C 2.627 179.516 176.870 0.033 0.000 1.077 62 L CA 2.062 56.948 54.840 0.077 0.000 0.747 62 L CB -0.568 41.522 42.059 0.052 0.000 0.896 62 L HN 0.450 nan 8.230 nan 0.000 0.432 63 E N 0.308 120.533 120.200 0.043 0.000 2.051 63 E HA -0.258 4.092 4.350 0.001 0.000 0.192 63 E C 2.213 178.782 176.600 -0.053 0.000 0.991 63 E CA 1.293 57.703 56.400 0.017 0.000 0.799 63 E CB -0.003 29.734 29.700 0.061 0.000 0.748 63 E HN 0.458 nan 8.360 nan 0.000 0.449 64 A N 1.172 123.931 122.820 -0.103 0.000 1.902 64 A HA -0.117 4.204 4.320 0.001 0.000 0.217 64 A C 2.405 179.671 177.584 -0.530 0.000 1.181 64 A CA 1.878 53.714 52.037 -0.334 0.000 0.623 64 A CB -0.838 17.827 19.000 -0.559 0.000 0.818 64 A HN 0.427 nan 8.150 nan 0.000 0.443 65 A N -0.444 122.151 122.820 -0.376 0.000 1.877 65 A HA 0.090 4.410 4.320 0.001 0.000 0.216 65 A C 2.446 179.922 177.584 -0.179 0.000 1.186 65 A CA 2.023 53.900 52.037 -0.266 0.000 0.620 65 A CB -1.470 17.570 19.000 0.066 0.000 0.822 65 A HN 0.774 nan 8.150 nan 0.000 0.443 66 G N -0.613 108.121 108.800 -0.110 0.000 2.442 66 G HA2 -0.010 3.951 3.960 0.001 0.000 0.219 66 G HA3 -0.010 3.951 3.960 0.001 0.000 0.219 66 G C 1.720 176.561 174.900 -0.098 0.000 1.141 66 G CA 1.499 46.554 45.100 -0.075 0.000 0.763 66 G HN 0.820 nan 8.290 nan 0.000 0.554 67 A N 0.677 123.416 122.820 -0.137 0.000 1.898 67 A HA 0.079 4.399 4.320 0.001 0.000 0.216 67 A C 2.398 179.886 177.584 -0.159 0.000 1.181 67 A CA 1.247 53.205 52.037 -0.132 0.000 0.620 67 A CB -0.305 18.613 19.000 -0.136 0.000 0.819 67 A HN 0.384 nan 8.150 nan 0.000 0.442 68 I N -1.130 119.292 120.570 -0.247 0.000 2.202 68 I HA -0.212 3.958 4.170 0.001 0.000 0.242 68 I C 2.642 178.687 176.117 -0.120 0.000 1.091 68 I CA 1.648 62.809 61.300 -0.232 0.000 1.368 68 I CB -0.256 37.529 38.000 -0.360 0.000 1.058 68 I HN 0.282 nan 8.210 nan 0.000 0.410 69 R N 1.530 121.972 120.500 -0.097 0.000 2.096 69 R HA -0.178 4.162 4.340 0.001 0.000 0.235 69 R C 1.977 178.257 176.300 -0.034 0.000 1.127 69 R CA 1.591 57.666 56.100 -0.042 0.000 0.968 69 R CB -0.367 29.916 30.300 -0.028 0.000 0.861 69 R HN 0.361 nan 8.270 nan 0.000 0.440 70 E N -0.503 119.670 120.200 -0.045 0.000 2.153 70 E HA -0.162 4.189 4.350 0.001 0.000 0.194 70 E C 1.778 178.363 176.600 -0.025 0.000 0.988 70 E CA 1.566 57.947 56.400 -0.032 0.000 0.811 70 E CB -0.044 29.635 29.700 -0.035 0.000 0.746 70 E HN 0.434 nan 8.360 nan 0.000 0.466 71 I N 0.389 120.940 120.570 -0.031 0.000 2.628 71 I HA -0.054 4.116 4.170 0.001 0.000 0.255 71 I C 0.665 176.785 176.117 0.004 0.000 1.119 71 I CA 0.215 61.505 61.300 -0.016 0.000 1.448 71 I CB 0.450 38.433 38.000 -0.028 0.000 1.133 71 I HN -0.029 nan 8.210 nan 0.000 0.438 72 I N 2.388 122.963 120.570 0.008 0.000 2.313 72 I HA 0.072 4.243 4.170 0.001 0.000 0.286 72 I C 1.356 177.484 176.117 0.019 0.000 1.091 72 I CA 0.255 61.579 61.300 0.039 0.000 1.216 72 I CB 0.258 38.313 38.000 0.091 0.000 1.434 72 I HN 0.216 nan 8.210 nan 0.000 0.487 73 T N -0.397 114.161 114.554 0.005 0.000 3.057 73 T HA -0.015 4.336 4.350 0.001 0.000 0.254 73 T C 0.799 175.493 174.700 -0.009 0.000 1.094 73 T CA 0.248 62.347 62.100 -0.003 0.000 1.088 73 T CB -0.007 68.857 68.868 -0.007 0.000 0.934 73 T HN 0.510 nan 8.240 nan 0.000 0.497 74 D N 0.222 120.609 120.400 -0.022 0.000 2.462 74 D HA 0.176 4.817 4.640 0.001 0.000 0.221 74 D C 0.052 176.318 176.300 -0.056 0.000 1.173 74 D CA -0.393 53.582 54.000 -0.042 0.000 0.831 74 D CB 0.256 41.016 40.800 -0.066 0.000 1.001 74 D HN 0.156 nan 8.370 nan 0.000 0.499 75 K N 1.063 121.449 120.400 -0.023 0.000 2.422 75 K HA 0.462 4.782 4.320 0.001 0.000 0.251 75 K C -2.961 173.670 176.600 0.052 0.000 0.933 75 K CA -2.170 54.115 56.287 -0.002 0.000 0.798 75 K CB 1.915 34.443 32.500 0.046 0.000 1.238 75 K HN -0.132 nan 8.250 nan 0.000 0.428 76 P HA 0.095 nan 4.420 nan 0.000 0.268 76 P C -0.581 176.788 177.300 0.115 0.000 1.205 76 P CA -0.516 62.629 63.100 0.074 0.000 0.771 76 P CB 0.423 32.162 31.700 0.065 0.000 0.858 77 L N 4.504 125.798 121.223 0.118 0.000 2.296 77 L HA 0.517 4.857 4.340 0.001 0.000 0.286 77 L C -1.185 175.794 176.870 0.182 0.000 1.023 77 L CA -0.775 54.158 54.840 0.155 0.000 0.812 77 L CB 1.041 43.187 42.059 0.144 0.000 1.223 77 L HN 0.138 nan 8.230 nan 0.000 0.421 78 L N 5.806 127.153 121.223 0.207 0.000 2.287 78 L HA 0.502 4.843 4.340 0.001 0.000 0.287 78 L C -1.318 175.728 176.870 0.293 0.000 1.022 78 L CA -0.077 54.897 54.840 0.225 0.000 0.814 78 L CB 0.988 43.159 42.059 0.187 0.000 1.217 78 L HN 0.587 nan 8.230 nan 0.000 0.420 79 F N 4.554 124.591 119.950 0.145 0.000 2.404 79 F HA 0.600 5.128 4.527 0.001 0.000 0.358 79 F C -0.291 175.551 175.800 0.070 0.000 1.120 79 F CA 0.122 58.200 58.000 0.129 0.000 1.144 79 F CB 0.894 39.957 39.000 0.105 0.000 1.133 79 F HN 0.557 nan 8.300 nan 0.000 0.495 80 T N 7.816 122.197 114.554 -0.289 0.000 2.906 80 T HA 0.234 4.584 4.350 0.001 0.000 0.302 80 T C -1.285 173.237 174.700 -0.297 0.000 1.002 80 T CA -0.303 61.712 62.100 -0.142 0.000 0.988 80 T CB 0.384 69.246 68.868 -0.011 0.000 0.972 80 T HN 0.453 nan 8.240 nan 0.000 0.447 81 F N 4.276 124.083 119.950 -0.238 0.000 2.350 81 F HA 0.625 5.153 4.527 0.001 0.000 0.365 81 F C 0.351 176.179 175.800 0.046 0.000 1.122 81 F CA -1.118 56.795 58.000 -0.146 0.000 1.139 81 F CB 0.475 39.457 39.000 -0.031 0.000 1.220 81 F HN 0.308 nan 8.300 nan 0.000 0.499 82 R N 4.339 124.643 120.500 -0.327 0.000 2.267 82 R HA 0.260 4.601 4.340 0.001 0.000 0.319 82 R C -0.313 175.828 176.300 -0.265 0.000 1.067 82 R CA -0.160 55.818 56.100 -0.203 0.000 0.936 82 R CB 0.346 30.485 30.300 -0.268 0.000 1.006 82 R HN 0.689 nan 8.270 nan 0.000 0.452 83 S N 3.305 119.011 115.700 0.011 0.000 2.585 83 S HA 0.256 4.727 4.470 0.001 0.000 0.273 83 S C 1.379 175.948 174.600 -0.051 0.000 1.339 83 S CA -0.249 57.998 58.200 0.078 0.000 1.028 83 S CB 1.570 64.766 63.200 -0.006 0.000 0.906 83 S HN 0.704 nan 8.310 nan 0.000 0.528 84 A N 2.279 125.083 122.820 -0.026 0.000 1.948 84 A HA -0.158 4.163 4.320 0.001 0.000 0.220 84 A C 2.169 179.709 177.584 -0.073 0.000 1.177 84 A CA 1.853 53.843 52.037 -0.080 0.000 0.636 84 A CB -0.924 18.047 19.000 -0.048 0.000 0.815 84 A HN 0.950 nan 8.150 nan 0.000 0.449 85 K N -0.025 120.352 120.400 -0.038 0.000 2.074 85 K HA -0.182 4.139 4.320 0.001 0.000 0.209 85 K C 0.596 177.202 176.600 0.010 0.000 1.048 85 K CA 1.784 58.061 56.287 -0.018 0.000 0.926 85 K CB -0.144 32.351 32.500 -0.007 0.000 0.713 85 K HN 0.640 nan 8.250 nan 0.000 0.444 86 E N -0.828 119.383 120.200 0.018 0.000 2.405 86 E HA 0.121 4.472 4.350 0.001 0.000 0.214 86 E C 0.198 176.777 176.600 -0.035 0.000 1.101 86 E CA 0.248 56.706 56.400 0.095 0.000 1.254 86 E CB 0.755 30.568 29.700 0.188 0.000 1.240 86 E HN 0.590 nan 8.360 nan 0.000 0.439 87 G N 0.925 109.593 108.800 -0.220 0.000 2.157 87 G HA2 -0.245 3.716 3.960 0.001 0.000 0.239 87 G HA3 -0.245 3.716 3.960 0.001 0.000 0.239 87 G C 0.596 175.240 174.900 -0.427 0.000 0.982 87 G CA -0.308 44.467 45.100 -0.542 0.000 0.650 87 G HN 0.519 nan 8.290 nan 0.000 0.527 88 G N -0.644 107.973 108.800 -0.306 0.000 2.634 88 G HA2 0.493 4.453 3.960 0.001 0.000 0.255 88 G HA3 0.493 4.453 3.960 0.001 0.000 0.255 88 G C 0.694 175.391 174.900 -0.339 0.000 1.205 88 G CA 0.141 45.038 45.100 -0.339 0.000 0.884 88 G HN 0.125 nan 8.290 nan 0.000 0.549 89 E N -0.362 119.580 120.200 -0.429 0.000 2.478 89 E HA 0.031 4.381 4.350 0.001 0.000 0.194 89 E C 0.724 177.168 176.600 -0.260 0.000 1.045 89 E CA 0.692 56.855 56.400 -0.395 0.000 0.868 89 E CB 0.414 29.747 29.700 -0.611 0.000 0.885 89 E HN 0.534 nan 8.360 nan 0.000 0.505 90 Q N -0.728 118.941 119.800 -0.219 0.000 2.416 90 Q HA 0.640 4.980 4.340 0.001 0.000 0.281 90 Q C -1.275 174.793 176.000 0.113 0.000 1.067 90 Q CA -0.697 55.088 55.803 -0.030 0.000 0.809 90 Q CB 2.595 31.383 28.738 0.083 0.000 1.418 90 Q HN 0.007 nan 8.270 nan 0.000 0.411 91 A N 2.110 124.994 122.820 0.107 0.000 2.305 91 A HA 0.844 5.164 4.320 0.001 0.000 0.322 91 A C -0.979 176.674 177.584 0.115 0.000 1.187 91 A CA -0.311 51.785 52.037 0.098 0.000 0.825 91 A CB 0.581 19.597 19.000 0.027 0.000 1.164 91 A HN 0.620 nan 8.150 nan 0.000 0.498 92 L N 0.868 122.133 121.223 0.070 0.000 2.469 92 L HA 0.509 4.849 4.340 0.001 0.000 0.256 92 L C 0.525 177.376 176.870 -0.031 0.000 1.006 92 L CA -0.865 53.961 54.840 -0.023 0.000 0.832 92 L CB 2.822 44.764 42.059 -0.196 0.000 1.421 92 L HN 0.923 nan 8.230 nan 0.000 0.410 93 T N -3.249 111.286 114.554 -0.033 0.000 2.849 93 T HA 0.139 4.489 4.350 0.001 0.000 0.284 93 T C 1.006 175.700 174.700 -0.010 0.000 1.004 93 T CA -0.269 61.818 62.100 -0.022 0.000 1.021 93 T CB 1.309 70.166 68.868 -0.017 0.000 1.013 93 T HN 0.639 nan 8.240 nan 0.000 0.527 94 T N 1.893 116.446 114.554 -0.002 0.000 2.684 94 T HA -0.043 4.308 4.350 0.001 0.000 0.267 94 T C 2.305 177.044 174.700 0.066 0.000 1.036 94 T CA 1.780 63.901 62.100 0.035 0.000 1.148 94 T CB -1.102 67.780 68.868 0.023 0.000 0.863 94 T HN 0.866 nan 8.240 nan 0.000 0.436 95 G N 0.901 109.712 108.800 0.019 0.000 2.446 95 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 95 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 95 G C 1.521 176.409 174.900 -0.019 0.000 1.168 95 G CA 0.842 45.940 45.100 -0.003 0.000 0.771 95 G HN 0.498 nan 8.290 nan 0.000 0.551 96 Q N -1.089 118.696 119.800 -0.024 0.000 2.084 96 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 96 Q C 2.256 178.203 176.000 -0.088 0.000 0.978 96 Q CA 1.394 57.161 55.803 -0.060 0.000 0.844 96 Q CB -0.310 28.386 28.738 -0.071 0.000 0.898 96 Q HN 0.649 nan 8.270 nan 0.000 0.426 97 Y N 1.162 121.335 120.300 -0.212 0.000 2.145 97 Y HA -0.260 4.291 4.550 0.001 0.000 0.286 97 Y C 1.908 177.726 175.900 -0.136 0.000 1.145 97 Y CA 1.310 59.260 58.100 -0.249 0.000 1.148 97 Y CB -0.081 38.267 38.460 -0.188 0.000 0.981 97 Y HN 0.036 nan 8.280 nan 0.000 0.507 98 I N 0.524 121.047 120.570 -0.079 0.000 2.252 98 I HA -0.268 3.902 4.170 0.001 0.000 0.245 98 I C 1.879 177.874 176.117 -0.202 0.000 1.102 98 I CA 1.562 62.764 61.300 -0.165 0.000 1.385 98 I CB -1.388 36.580 38.000 -0.053 0.000 1.064 98 I HN 0.270 nan 8.210 nan 0.000 0.414 99 D N 0.722 121.030 120.400 -0.154 0.000 2.123 99 D HA -0.187 4.453 4.640 0.001 0.000 0.196 99 D C 2.159 178.361 176.300 -0.164 0.000 0.992 99 D CA 0.917 54.825 54.000 -0.154 0.000 0.833 99 D CB -0.334 40.402 40.800 -0.106 0.000 0.954 99 D HN 0.166 nan 8.370 nan 0.000 0.455 100 L N 1.109 122.232 121.223 -0.166 0.000 2.017 100 L HA -0.126 4.215 4.340 0.001 0.000 0.208 100 L C 1.650 178.408 176.870 -0.186 0.000 1.073 100 L CA 1.667 56.432 54.840 -0.124 0.000 0.745 100 L CB -0.564 41.431 42.059 -0.106 0.000 0.894 100 L HN -0.037 nan 8.230 nan 0.000 0.432 101 N N -0.341 118.215 118.700 -0.241 0.000 2.188 101 N HA -0.155 4.586 4.740 0.001 0.000 0.184 101 N C 1.921 177.280 175.510 -0.252 0.000 1.018 101 N CA 1.266 54.161 53.050 -0.258 0.000 0.858 101 N CB -0.163 38.161 38.487 -0.273 0.000 0.989 101 N HN 0.424 nan 8.380 nan 0.000 0.426 102 R N 0.822 121.183 120.500 -0.232 0.000 2.092 102 R HA 0.036 4.376 4.340 0.001 0.000 0.231 102 R C 2.240 178.450 176.300 -0.149 0.000 1.119 102 R CA 1.125 57.098 56.100 -0.212 0.000 0.970 102 R CB -0.202 29.845 30.300 -0.422 0.000 0.864 102 R HN 0.161 nan 8.270 nan 0.000 0.440 103 A N 1.216 123.923 122.820 -0.189 0.000 1.930 103 A HA -0.079 4.241 4.320 0.001 0.000 0.217 103 A C 2.349 179.798 177.584 -0.226 0.000 1.175 103 A CA 1.567 53.509 52.037 -0.157 0.000 0.627 103 A CB -0.543 18.382 19.000 -0.124 0.000 0.815 103 A HN 0.381 nan 8.150 nan 0.000 0.443 104 A N -0.536 122.029 122.820 -0.425 0.000 1.902 104 A HA 0.010 4.331 4.320 0.001 0.000 0.217 104 A C 2.239 179.623 177.584 -0.332 0.000 1.181 104 A CA 1.738 53.406 52.037 -0.616 0.000 0.623 104 A CB -0.951 17.201 19.000 -1.414 0.000 0.818 104 A HN 0.352 nan 8.150 nan 0.000 0.443 105 V N 1.861 121.621 119.914 -0.257 0.000 2.255 105 V HA -0.283 3.837 4.120 0.001 0.000 0.247 105 V C 2.236 178.185 176.094 -0.242 0.000 1.051 105 V CA 2.519 64.694 62.300 -0.209 0.000 1.018 105 V CB -1.028 30.683 31.823 -0.186 0.000 0.641 105 V HN 0.901 nan 8.190 nan 0.000 0.445 106 D N 0.083 120.352 120.400 -0.219 0.000 2.371 106 D HA -0.114 4.526 4.640 0.001 0.000 0.221 106 D C 1.976 178.257 176.300 -0.031 0.000 0.986 106 D CA 1.056 54.981 54.000 -0.126 0.000 0.899 106 D CB -0.457 40.336 40.800 -0.012 0.000 0.902 106 D HN 0.545 nan 8.370 nan 0.000 0.530 107 S N -0.349 115.313 115.700 -0.063 0.000 2.423 107 S HA 0.047 4.518 4.470 0.001 0.000 0.231 107 S C 2.161 176.753 174.600 -0.012 0.000 1.014 107 S CA 0.762 58.941 58.200 -0.035 0.000 0.965 107 S CB -0.999 62.168 63.200 -0.055 0.000 0.785 107 S HN 0.665 nan 8.310 nan 0.000 0.495 108 G N 0.902 109.695 108.800 -0.011 0.000 2.162 108 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 108 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 108 G C 0.547 175.451 174.900 0.007 0.000 0.976 108 G CA 0.613 45.718 45.100 0.008 0.000 0.655 108 G HN 0.571 nan 8.290 nan 0.000 0.533 109 L N -0.113 121.111 121.223 0.001 0.000 2.513 109 L HA 0.335 4.675 4.340 0.001 0.000 0.222 109 L C 1.389 178.284 176.870 0.041 0.000 1.096 109 L CA 0.745 55.595 54.840 0.016 0.000 0.857 109 L CB 0.270 42.338 42.059 0.015 0.000 1.026 109 L HN 0.383 nan 8.230 nan 0.000 0.469 110 V N -4.629 115.308 119.914 0.038 0.000 2.667 110 V HA 0.411 4.531 4.120 0.001 0.000 0.308 110 V C 0.113 176.246 176.094 0.065 0.000 1.048 110 V CA -0.693 61.655 62.300 0.080 0.000 0.928 110 V CB 2.115 34.005 31.823 0.112 0.000 1.004 110 V HN -0.005 nan 8.190 nan 0.000 0.444 111 D N 2.766 123.218 120.400 0.087 0.000 2.301 111 D HA 0.246 4.886 4.640 0.001 0.000 0.206 111 D C 0.350 176.702 176.300 0.087 0.000 0.979 111 D CA 1.299 55.344 54.000 0.075 0.000 0.874 111 D CB 0.568 41.412 40.800 0.073 0.000 0.968 111 D HN 0.618 nan 8.370 nan 0.000 0.510 112 M N 0.433 120.100 119.600 0.112 0.000 2.520 112 M HA 0.413 4.894 4.480 0.001 0.000 0.283 112 M C -1.048 175.345 176.300 0.155 0.000 1.237 112 M CA -0.815 54.558 55.300 0.121 0.000 0.885 112 M CB 3.465 36.141 32.600 0.127 0.000 1.727 112 M HN -0.227 nan 8.290 nan 0.000 0.468 113 I N -2.204 118.449 120.570 0.139 0.000 2.740 113 I HA 0.679 4.850 4.170 0.001 0.000 0.303 113 I C -1.267 174.952 176.117 0.169 0.000 1.044 113 I CA -0.657 60.751 61.300 0.180 0.000 1.064 113 I CB 2.069 40.133 38.000 0.106 0.000 1.249 113 I HN 0.558 nan 8.210 nan 0.000 0.433 114 D N 5.490 126.011 120.400 0.201 0.000 2.256 114 D HA 0.514 5.154 4.640 0.001 0.000 0.240 114 D C -1.383 175.041 176.300 0.207 0.000 1.062 114 D CA -0.245 53.872 54.000 0.196 0.000 0.832 114 D CB 1.766 42.692 40.800 0.211 0.000 1.135 114 D HN 0.579 nan 8.370 nan 0.000 0.484 115 L N 3.160 124.498 121.223 0.192 0.000 2.381 115 L HA 0.335 4.675 4.340 0.001 0.000 0.274 115 L C 0.241 177.247 176.870 0.227 0.000 0.988 115 L CA -0.850 54.132 54.840 0.237 0.000 0.824 115 L CB 2.233 44.377 42.059 0.142 0.000 1.263 115 L HN 0.283 nan 8.230 nan 0.000 0.410 116 E N 2.112 122.488 120.200 0.293 0.000 2.290 116 E HA 0.010 4.360 4.350 0.001 0.000 0.277 116 E C 0.640 177.278 176.600 0.063 0.000 1.035 116 E CA -0.383 56.118 56.400 0.168 0.000 0.873 116 E CB 1.688 31.479 29.700 0.153 0.000 1.029 116 E HN 0.411 nan 8.360 nan 0.000 0.419 117 L N 3.965 125.146 121.223 -0.070 0.000 2.021 117 L HA -0.217 4.124 4.340 0.001 0.000 0.215 117 L C 1.084 177.801 176.870 -0.255 0.000 1.074 117 L CA 1.928 56.615 54.840 -0.254 0.000 0.760 117 L CB -0.218 41.515 42.059 -0.542 0.000 0.889 117 L HN 0.553 nan 8.230 nan 0.000 0.433 118 F N -0.543 119.427 119.950 0.032 0.000 2.676 118 F HA 0.122 4.649 4.527 0.001 0.000 0.300 118 F C 2.053 177.853 175.800 -0.000 0.000 1.160 118 F CA 0.396 58.405 58.000 0.015 0.000 1.401 118 F CB -1.349 37.657 39.000 0.010 0.000 1.037 118 F HN -0.003 nan 8.300 nan 0.000 0.522 119 T N -0.504 114.126 114.554 0.126 0.000 2.867 119 T HA 0.215 4.565 4.350 0.001 0.000 0.268 119 T C 1.058 175.805 174.700 0.079 0.000 1.057 119 T CA 1.313 63.452 62.100 0.065 0.000 1.136 119 T CB -0.385 68.546 68.868 0.105 0.000 0.874 119 T HN 0.438 nan 8.240 nan 0.000 0.466 120 G N 0.612 109.470 108.800 0.096 0.000 2.621 120 G HA2 0.087 4.047 3.960 0.001 0.000 0.355 120 G HA3 0.087 4.047 3.960 0.001 0.000 0.355 120 G C -0.387 174.552 174.900 0.066 0.000 1.509 120 G CA -0.526 44.622 45.100 0.079 0.000 1.000 120 G HN -0.042 nan 8.290 nan 0.000 0.646 121 D N 1.004 121.440 120.400 0.060 0.000 2.116 121 D HA -0.088 4.553 4.640 0.001 0.000 0.193 121 D C 1.940 178.262 176.300 0.036 0.000 0.998 121 D CA 1.666 55.692 54.000 0.043 0.000 0.836 121 D CB 0.202 41.026 40.800 0.040 0.000 0.951 121 D HN 0.478 nan 8.370 nan 0.000 0.449 122 D N 0.290 120.711 120.400 0.034 0.000 2.097 122 D HA -0.119 4.522 4.640 0.001 0.000 0.195 122 D C 2.046 178.362 176.300 0.027 0.000 0.989 122 D CA 0.929 54.946 54.000 0.028 0.000 0.827 122 D CB -0.242 40.572 40.800 0.023 0.000 0.966 122 D HN 0.225 nan 8.370 nan 0.000 0.456 123 E N 0.059 120.279 120.200 0.034 0.000 2.110 123 E HA -0.095 4.256 4.350 0.001 0.000 0.193 123 E C 2.274 178.897 176.600 0.039 0.000 0.988 123 E CA 0.318 56.739 56.400 0.036 0.000 0.804 123 E CB -0.192 29.543 29.700 0.059 0.000 0.745 123 E HN 0.080 nan 8.360 nan 0.000 0.458 124 V N 1.118 121.062 119.914 0.050 0.000 2.270 124 V HA -0.290 3.830 4.120 0.001 0.000 0.245 124 V C 1.993 178.100 176.094 0.022 0.000 1.043 124 V CA 1.914 64.240 62.300 0.044 0.000 1.014 124 V CB -0.420 31.428 31.823 0.042 0.000 0.645 124 V HN 0.209 nan 8.190 nan 0.000 0.447 125 K N 0.332 120.746 120.400 0.023 0.000 2.074 125 K HA -0.223 4.098 4.320 0.001 0.000 0.209 125 K C 2.274 178.888 176.600 0.023 0.000 1.048 125 K CA 1.721 58.022 56.287 0.023 0.000 0.926 125 K CB -0.494 32.023 32.500 0.028 0.000 0.713 125 K HN 0.492 nan 8.250 nan 0.000 0.444 126 A N 0.810 123.643 122.820 0.022 0.000 1.898 126 A HA -0.141 4.179 4.320 0.001 0.000 0.216 126 A C 2.230 179.832 177.584 0.031 0.000 1.181 126 A CA 2.024 54.076 52.037 0.025 0.000 0.620 126 A CB -0.872 18.130 19.000 0.005 0.000 0.819 126 A HN 0.282 nan 8.150 nan 0.000 0.442 127 T N -0.447 114.110 114.554 0.005 0.000 2.857 127 T HA -0.063 4.287 4.350 0.001 0.000 0.266 127 T C 1.857 176.553 174.700 -0.008 0.000 1.048 127 T CA 1.316 63.416 62.100 0.000 0.000 1.139 127 T CB -0.344 68.503 68.868 -0.035 0.000 0.874 127 T HN 0.135 nan 8.240 nan 0.000 0.455 128 V N 1.671 121.550 119.914 -0.058 0.000 2.295 128 V HA -0.125 3.995 4.120 0.001 0.000 0.246 128 V C 2.876 178.818 176.094 -0.254 0.000 1.049 128 V CA 2.037 64.213 62.300 -0.208 0.000 1.024 128 V CB -1.395 30.334 31.823 -0.157 0.000 0.648 128 V HN 0.590 nan 8.190 nan 0.000 0.447 129 G N -1.556 107.221 108.800 -0.039 0.000 2.446 129 G HA2 -0.353 3.607 3.960 0.001 0.000 0.217 129 G HA3 -0.353 3.607 3.960 0.001 0.000 0.217 129 G C 1.576 176.540 174.900 0.107 0.000 1.168 129 G CA 1.241 46.378 45.100 0.061 0.000 0.771 129 G HN 0.531 nan 8.290 nan 0.000 0.551 130 Y N 2.009 122.308 120.300 -0.002 0.000 2.165 130 Y HA -0.031 4.520 4.550 0.001 0.000 0.286 130 Y C 2.970 178.913 175.900 0.071 0.000 1.155 130 Y CA 1.389 59.516 58.100 0.046 0.000 1.164 130 Y CB -0.364 38.080 38.460 -0.027 0.000 0.978 130 Y HN 0.265 nan 8.280 nan 0.000 0.513 131 A N -0.463 122.379 122.820 0.036 0.000 1.858 131 A HA -0.250 4.070 4.320 0.001 0.000 0.216 131 A C 1.943 179.554 177.584 0.045 0.000 1.190 131 A CA 2.059 54.074 52.037 -0.036 0.000 0.617 131 A CB -1.385 17.560 19.000 -0.092 0.000 0.827 131 A HN 0.731 nan 8.150 nan 0.000 0.443 132 H N -0.713 118.383 119.070 0.043 0.000 2.422 132 H HA -0.141 4.415 4.556 0.001 0.000 0.298 132 H C 2.275 177.604 175.328 0.001 0.000 1.098 132 H CA 1.327 57.390 56.048 0.025 0.000 1.315 132 H CB 0.005 29.782 29.762 0.027 0.000 1.382 132 H HN 0.629 nan 8.280 nan 0.000 0.523 133 Q N -0.114 119.750 119.800 0.106 0.000 2.224 133 Q HA -0.123 4.218 4.340 0.001 0.000 0.203 133 Q C 0.830 176.735 176.000 -0.158 0.000 0.970 133 Q CA 1.041 56.824 55.803 -0.032 0.000 0.865 133 Q CB 0.225 28.915 28.738 -0.080 0.000 0.922 133 Q HN 0.670 nan 8.270 nan 0.000 0.445 134 H N -0.163 118.812 119.070 -0.159 0.000 2.505 134 H HA 0.168 4.724 4.556 0.001 0.000 0.289 134 H C -0.409 174.880 175.328 -0.066 0.000 1.052 134 H CA -0.263 55.696 56.048 -0.149 0.000 1.156 134 H CB 0.365 29.988 29.762 -0.231 0.000 1.507 134 H HN 0.147 nan 8.280 nan 0.000 0.548 135 N N 0.002 118.742 118.700 0.067 0.000 2.754 135 N HA -0.152 4.588 4.740 0.001 0.000 0.248 135 N C -1.047 174.511 175.510 0.079 0.000 1.093 135 N CA 0.595 53.680 53.050 0.060 0.000 0.699 135 N CB -1.586 36.915 38.487 0.023 0.000 1.016 135 N HN 0.128 nan 8.380 nan 0.000 0.552 136 V N 0.085 120.061 119.914 0.104 0.000 2.417 136 V HA 0.727 4.848 4.120 0.001 0.000 0.291 136 V C 0.803 176.980 176.094 0.139 0.000 1.024 136 V CA -0.834 61.519 62.300 0.088 0.000 0.861 136 V CB 1.735 33.581 31.823 0.037 0.000 0.985 136 V HN 0.383 nan 8.190 nan 0.000 0.436 137 A N 4.855 127.755 122.820 0.132 0.000 2.332 137 A HA 0.705 5.026 4.320 0.001 0.000 0.258 137 A C -0.353 177.309 177.584 0.129 0.000 1.087 137 A CA -0.286 51.850 52.037 0.165 0.000 0.802 137 A CB 0.751 19.824 19.000 0.123 0.000 1.042 137 A HN 0.705 nan 8.150 nan 0.000 0.489 138 V N 2.633 122.632 119.914 0.141 0.000 2.444 138 V HA 0.295 4.416 4.120 0.001 0.000 0.294 138 V C -0.302 175.856 176.094 0.107 0.000 1.022 138 V CA -0.140 62.214 62.300 0.091 0.000 0.850 138 V CB 1.318 33.151 31.823 0.018 0.000 0.992 138 V HN 0.702 nan 8.190 nan 0.000 0.426 139 I N 5.468 126.106 120.570 0.114 0.000 2.312 139 I HA 0.382 4.553 4.170 0.001 0.000 0.291 139 I C 0.057 176.239 176.117 0.109 0.000 1.031 139 I CA 0.010 61.380 61.300 0.118 0.000 1.293 139 I CB 1.224 39.313 38.000 0.148 0.000 1.403 139 I HN 0.556 nan 8.210 nan 0.000 0.484 140 M N 7.222 126.869 119.600 0.077 0.000 2.157 140 M HA 0.340 4.821 4.480 0.001 0.000 0.354 140 M C -0.176 176.139 176.300 0.026 0.000 1.170 140 M CA -0.115 55.217 55.300 0.053 0.000 1.060 140 M CB 0.997 33.609 32.600 0.020 0.000 1.615 140 M HN 0.683 nan 8.290 nan 0.000 0.460 141 S N 4.327 120.049 115.700 0.036 0.000 2.638 141 S HA 0.673 5.143 4.470 0.001 0.000 0.302 141 S C -1.068 173.460 174.600 -0.120 0.000 1.096 141 S CA -0.918 57.260 58.200 -0.036 0.000 0.953 141 S CB 2.017 65.291 63.200 0.124 0.000 1.107 141 S HN 0.862 nan 8.310 nan 0.000 0.503 142 N N 0.252 118.739 118.700 -0.356 0.000 2.371 142 N HA 0.357 5.097 4.740 0.001 0.000 0.280 142 N C -2.249 172.930 175.510 -0.552 0.000 1.084 142 N CA -0.307 52.593 53.050 -0.250 0.000 0.892 142 N CB 1.754 40.153 38.487 -0.146 0.000 1.653 142 N HN 0.864 nan 8.380 nan 0.000 0.480 143 H N 0.287 119.395 119.070 0.063 0.000 2.771 143 H HA 0.353 4.909 4.556 0.001 0.000 0.361 143 H C -1.392 173.958 175.328 0.037 0.000 1.108 143 H CA -0.640 55.403 56.048 -0.008 0.000 1.201 143 H CB 2.047 31.855 29.762 0.077 0.000 1.681 143 H HN 0.328 nan 8.280 nan 0.000 0.534 144 D N 2.521 122.927 120.400 0.010 0.000 2.473 144 D HA 0.132 4.772 4.640 0.001 0.000 0.253 144 D C -0.475 175.800 176.300 -0.041 0.000 1.233 144 D CA -0.437 53.604 54.000 0.068 0.000 0.908 144 D CB 0.567 41.399 40.800 0.053 0.000 1.170 144 D HN 0.438 nan 8.370 nan 0.000 0.558 145 F N 1.519 121.523 119.950 0.089 0.000 2.797 145 F HA 0.089 4.616 4.527 0.000 0.000 0.302 145 F C 1.808 177.671 175.800 0.105 0.000 1.130 145 F CA 0.254 58.296 58.000 0.071 0.000 1.387 145 F CB 0.306 39.334 39.000 0.046 0.000 1.107 145 F HN 0.499 nan 8.300 nan 0.000 0.577 146 H N 0.119 119.269 119.070 0.134 0.000 2.695 146 H HA 0.249 4.805 4.556 0.000 0.000 0.267 146 H C 0.441 175.790 175.328 0.035 0.000 0.973 146 H CA 0.382 56.477 56.048 0.078 0.000 1.223 146 H CB 0.504 30.305 29.762 0.065 0.000 1.442 146 H HN 0.123 nan 8.280 nan 0.000 0.478 147 K N -1.218 119.153 120.400 -0.048 0.000 2.499 147 K HA 0.429 4.749 4.320 0.001 0.000 0.277 147 K C -1.355 175.212 176.600 -0.054 0.000 1.025 147 K CA -0.956 55.262 56.287 -0.116 0.000 0.900 147 K CB 1.640 34.091 32.500 -0.081 0.000 1.494 147 K HN -0.126 nan 8.250 nan 0.000 0.442 148 T N 2.960 117.479 114.554 -0.058 0.000 2.788 148 T HA 0.365 4.716 4.350 0.001 0.000 0.296 148 T C -2.560 172.125 174.700 -0.025 0.000 1.009 148 T CA -1.358 60.716 62.100 -0.044 0.000 0.949 148 T CB 1.232 70.069 68.868 -0.052 0.000 0.946 148 T HN 0.377 nan 8.240 nan 0.000 0.453 149 P HA 0.318 nan 4.420 nan 0.000 0.272 149 P C -0.370 176.928 177.300 -0.003 0.000 1.240 149 P CA -0.558 62.542 63.100 0.001 0.000 0.791 149 P CB 0.382 32.092 31.700 0.017 0.000 0.978 150 A N 1.282 124.103 122.820 0.001 0.000 2.520 150 A HA 0.310 4.631 4.320 0.001 0.000 0.235 150 A C 1.723 179.309 177.584 0.003 0.000 1.065 150 A CA 0.489 52.526 52.037 0.001 0.000 0.764 150 A CB -0.669 18.334 19.000 0.004 0.000 1.002 150 A HN 0.595 nan 8.150 nan 0.000 0.502 151 A N 1.465 124.286 122.820 0.003 0.000 1.917 151 A HA -0.200 4.120 4.320 0.001 0.000 0.219 151 A C 1.721 179.316 177.584 0.018 0.000 1.182 151 A CA 2.344 54.386 52.037 0.008 0.000 0.633 151 A CB -0.734 18.273 19.000 0.011 0.000 0.819 151 A HN 0.907 nan 8.150 nan 0.000 0.448 152 E N -0.376 119.836 120.200 0.019 0.000 2.085 152 E HA -0.189 4.161 4.350 0.001 0.000 0.194 152 E C 1.940 178.546 176.600 0.010 0.000 0.994 152 E CA 1.442 57.854 56.400 0.020 0.000 0.801 152 E CB -0.237 29.474 29.700 0.018 0.000 0.743 152 E HN 0.738 nan 8.360 nan 0.000 0.453 153 E N 0.807 121.015 120.200 0.013 0.000 2.107 153 E HA -0.091 4.259 4.350 0.001 0.000 0.191 153 E C 1.790 178.403 176.600 0.021 0.000 0.982 153 E CA 0.861 57.273 56.400 0.021 0.000 0.809 153 E CB -0.196 29.521 29.700 0.028 0.000 0.756 153 E HN 0.320 nan 8.360 nan 0.000 0.459 154 I N -0.335 120.243 120.570 0.014 0.000 2.179 154 I HA -0.255 3.916 4.170 0.001 0.000 0.242 154 I C 2.189 178.306 176.117 -0.001 0.000 1.088 154 I CA 0.905 62.209 61.300 0.006 0.000 1.357 154 I CB -0.272 37.727 38.000 -0.000 0.000 1.051 154 I HN 0.038 nan 8.210 nan 0.000 0.409 155 V N 0.460 120.378 119.914 0.006 0.000 2.343 155 V HA -0.298 3.823 4.120 0.001 0.000 0.247 155 V C 2.427 178.482 176.094 -0.064 0.000 1.051 155 V CA 1.791 64.091 62.300 0.000 0.000 1.036 155 V CB -0.784 31.065 31.823 0.043 0.000 0.654 155 V HN 0.475 nan 8.190 nan 0.000 0.451 156 Q N -0.322 119.440 119.800 -0.063 0.000 2.096 156 Q HA -0.237 4.103 4.340 0.001 0.000 0.204 156 Q C 2.489 178.453 176.000 -0.060 0.000 0.982 156 Q CA 1.747 57.503 55.803 -0.078 0.000 0.850 156 Q CB -0.249 28.468 28.738 -0.035 0.000 0.901 156 Q HN 0.605 nan 8.270 nan 0.000 0.422 157 R N 0.266 120.745 120.500 -0.035 0.000 2.066 157 R HA -0.072 4.269 4.340 0.001 0.000 0.232 157 R C 2.358 178.604 176.300 -0.089 0.000 1.131 157 R CA 1.009 57.070 56.100 -0.066 0.000 0.955 157 R CB -0.330 29.940 30.300 -0.050 0.000 0.851 157 R HN 0.214 nan 8.270 nan 0.000 0.432 158 L N 0.369 121.557 121.223 -0.059 0.000 2.079 158 L HA -0.185 4.155 4.340 0.001 0.000 0.210 158 L C 2.579 179.425 176.870 -0.040 0.000 1.081 158 L CA 1.455 56.270 54.840 -0.041 0.000 0.752 158 L CB -0.343 41.712 42.059 -0.006 0.000 0.896 158 L HN 0.159 nan 8.230 nan 0.000 0.433 159 R N 0.036 120.495 120.500 -0.069 0.000 2.075 159 R HA -0.188 4.153 4.340 0.001 0.000 0.232 159 R C 2.317 178.577 176.300 -0.067 0.000 1.126 159 R CA 1.361 57.409 56.100 -0.088 0.000 0.963 159 R CB -0.249 29.928 30.300 -0.204 0.000 0.858 159 R HN 0.195 nan 8.270 nan 0.000 0.435 160 K N 0.840 121.195 120.400 -0.075 0.000 2.097 160 K HA -0.106 4.215 4.320 0.001 0.000 0.206 160 K C 2.032 178.595 176.600 -0.061 0.000 1.049 160 K CA 1.347 57.595 56.287 -0.065 0.000 0.933 160 K CB 0.045 32.501 32.500 -0.074 0.000 0.717 160 K HN 0.060 nan 8.250 nan 0.000 0.442 161 M N 0.312 119.870 119.600 -0.070 0.000 2.117 161 M HA -0.216 4.265 4.480 0.001 0.000 0.262 161 M C 2.232 178.527 176.300 -0.009 0.000 1.065 161 M CA 1.687 56.958 55.300 -0.049 0.000 1.114 161 M CB -0.203 32.367 32.600 -0.050 0.000 1.361 161 M HN 0.199 nan 8.290 nan 0.000 0.408 162 Q N 0.177 119.976 119.800 -0.001 0.000 2.084 162 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 162 Q C 1.881 177.894 176.000 0.023 0.000 0.978 162 Q CA 1.425 57.240 55.803 0.021 0.000 0.844 162 Q CB -0.190 28.564 28.738 0.027 0.000 0.898 162 Q HN 0.602 nan 8.270 nan 0.000 0.426 163 E N 0.597 120.801 120.200 0.007 0.000 2.110 163 E HA -0.146 4.205 4.350 0.001 0.000 0.193 163 E C 1.693 178.304 176.600 0.019 0.000 0.988 163 E CA 0.741 57.148 56.400 0.011 0.000 0.804 163 E CB -0.005 29.694 29.700 -0.002 0.000 0.745 163 E HN 0.300 nan 8.360 nan 0.000 0.458 164 L N -0.464 120.767 121.223 0.013 0.000 2.610 164 L HA 0.097 4.437 4.340 0.001 0.000 0.232 164 L C 1.249 178.144 176.870 0.042 0.000 1.149 164 L CA 0.402 55.254 54.840 0.019 0.000 0.872 164 L CB 0.049 42.108 42.059 0.000 0.000 0.992 164 L HN 0.328 nan 8.230 nan 0.000 0.447 165 G N -0.302 108.535 108.800 0.062 0.000 2.144 165 G HA2 -0.227 3.734 3.960 0.001 0.000 0.218 165 G HA3 -0.227 3.734 3.960 0.001 0.000 0.218 165 G C 0.397 175.389 174.900 0.154 0.000 0.988 165 G CA -0.140 45.032 45.100 0.120 0.000 0.659 165 G HN 0.468 nan 8.290 nan 0.000 0.522 166 A N 0.156 123.031 122.820 0.092 0.000 2.531 166 A HA 0.476 4.796 4.320 0.001 0.000 0.236 166 A C 1.306 178.963 177.584 0.122 0.000 1.062 166 A CA 0.983 53.078 52.037 0.096 0.000 0.760 166 A CB 0.288 19.322 19.000 0.055 0.000 0.995 166 A HN 0.273 nan 8.150 nan 0.000 0.501 167 D N 0.813 121.304 120.400 0.151 0.000 2.162 167 D HA 0.030 4.670 4.640 0.001 0.000 0.203 167 D C 0.207 176.556 176.300 0.082 0.000 0.967 167 D CA 1.537 55.609 54.000 0.120 0.000 0.840 167 D CB 0.126 41.012 40.800 0.144 0.000 0.972 167 D HN 0.559 nan 8.370 nan 0.000 0.482 168 I N 1.545 122.165 120.570 0.083 0.000 2.503 168 I HA 0.210 4.380 4.170 0.001 0.000 0.282 168 I C -2.711 173.445 176.117 0.064 0.000 1.059 168 I CA -2.024 59.318 61.300 0.070 0.000 1.081 168 I CB 2.704 40.749 38.000 0.075 0.000 1.210 168 I HN -0.401 nan 8.210 nan 0.000 0.450 169 P HA 0.138 nan 4.420 nan 0.000 0.271 169 P C -0.901 176.415 177.300 0.028 0.000 1.216 169 P CA -0.200 62.915 63.100 0.025 0.000 0.776 169 P CB 0.674 32.383 31.700 0.015 0.000 0.881 170 K N 3.616 124.018 120.400 0.003 0.000 2.513 170 K HA 0.609 4.930 4.320 0.001 0.000 0.251 170 K C -1.829 174.709 176.600 -0.103 0.000 0.939 170 K CA -0.718 55.568 56.287 -0.002 0.000 0.793 170 K CB 1.536 34.071 32.500 0.058 0.000 1.241 170 K HN 0.416 nan 8.250 nan 0.000 0.431 171 I N 2.498 123.004 120.570 -0.108 0.000 2.619 171 I HA 0.572 4.743 4.170 0.001 0.000 0.292 171 I C -1.699 174.316 176.117 -0.170 0.000 1.100 171 I CA -0.477 60.712 61.300 -0.184 0.000 1.043 171 I CB 2.069 40.000 38.000 -0.116 0.000 1.239 171 I HN 0.788 nan 8.210 nan 0.000 0.420 172 A N 7.310 129.980 122.820 -0.249 0.000 2.343 172 A HA 0.788 5.109 4.320 0.001 0.000 0.308 172 A C -1.231 176.223 177.584 -0.216 0.000 1.092 172 A CA -0.481 51.436 52.037 -0.200 0.000 0.751 172 A CB 1.485 20.375 19.000 -0.184 0.000 1.203 172 A HN 0.803 nan 8.150 nan 0.000 0.452 173 V N 0.052 119.860 119.914 -0.178 0.000 3.001 173 V HA 0.889 5.009 4.120 0.001 0.000 0.314 173 V C -0.495 175.504 176.094 -0.160 0.000 1.099 173 V CA -1.008 61.200 62.300 -0.153 0.000 0.989 173 V CB 1.832 33.601 31.823 -0.090 0.000 1.040 173 V HN 0.991 nan 8.190 nan 0.000 0.434 174 M N 5.606 125.126 119.600 -0.134 0.000 2.129 174 M HA 0.654 5.134 4.480 0.001 0.000 0.348 174 M C -2.756 173.494 176.300 -0.083 0.000 1.116 174 M CA -2.313 52.925 55.300 -0.104 0.000 1.022 174 M CB 1.720 34.281 32.600 -0.064 0.000 1.599 174 M HN 0.626 nan 8.290 nan 0.000 0.449 175 P HA 0.190 nan 4.420 nan 0.000 0.280 175 P C -1.096 176.164 177.300 -0.067 0.000 1.244 175 P CA -0.004 63.057 63.100 -0.065 0.000 0.784 175 P CB 1.003 32.671 31.700 -0.054 0.000 0.913 176 Q N 0.552 120.307 119.800 -0.075 0.000 2.392 176 Q HA 0.105 4.445 4.340 0.001 0.000 0.219 176 Q C 0.692 176.662 176.000 -0.051 0.000 0.895 176 Q CA 0.725 56.482 55.803 -0.076 0.000 0.929 176 Q CB 0.472 29.146 28.738 -0.106 0.000 1.077 176 Q HN 0.622 nan 8.270 nan 0.000 0.532 177 T N -3.464 111.063 114.554 -0.046 0.000 2.887 177 T HA 0.370 4.721 4.350 0.001 0.000 0.292 177 T C 0.347 175.026 174.700 -0.035 0.000 1.087 177 T CA -0.892 61.187 62.100 -0.035 0.000 1.009 177 T CB 1.891 70.739 68.868 -0.033 0.000 1.203 177 T HN -0.176 nan 8.240 nan 0.000 0.518 178 K N 0.257 120.639 120.400 -0.029 0.000 2.097 178 K HA 0.040 4.360 4.320 0.001 0.000 0.206 178 K C 2.533 179.111 176.600 -0.037 0.000 1.049 178 K CA 1.252 57.520 56.287 -0.030 0.000 0.933 178 K CB -0.555 31.931 32.500 -0.024 0.000 0.717 178 K HN 0.680 nan 8.250 nan 0.000 0.442 179 A N 1.967 124.767 122.820 -0.033 0.000 1.940 179 A HA -0.239 4.082 4.320 0.001 0.000 0.219 179 A C 1.540 179.099 177.584 -0.043 0.000 1.176 179 A CA 1.981 53.997 52.037 -0.035 0.000 0.631 179 A CB -0.470 18.513 19.000 -0.028 0.000 0.814 179 A HN 0.190 nan 8.150 nan 0.000 0.446 180 D N -0.226 120.148 120.400 -0.043 0.000 2.149 180 D HA -0.118 4.523 4.640 0.001 0.000 0.198 180 D C 2.043 178.309 176.300 -0.057 0.000 0.990 180 D CA 1.460 55.431 54.000 -0.049 0.000 0.839 180 D CB -0.392 40.377 40.800 -0.052 0.000 0.948 180 D HN 0.262 nan 8.370 nan 0.000 0.460 181 V N 1.013 120.891 119.914 -0.059 0.000 2.343 181 V HA -0.217 3.903 4.120 0.001 0.000 0.247 181 V C 2.627 178.665 176.094 -0.094 0.000 1.051 181 V CA 1.140 63.398 62.300 -0.071 0.000 1.036 181 V CB -0.498 31.286 31.823 -0.064 0.000 0.654 181 V HN 0.219 nan 8.190 nan 0.000 0.451 182 L N -0.345 120.824 121.223 -0.091 0.000 2.141 182 L HA -0.145 4.195 4.340 0.001 0.000 0.209 182 L C 2.609 179.422 176.870 -0.095 0.000 1.094 182 L CA 1.697 56.470 54.840 -0.111 0.000 0.763 182 L CB -1.060 40.949 42.059 -0.084 0.000 0.908 182 L HN 0.346 nan 8.230 nan 0.000 0.437 183 T N 0.459 114.973 114.554 -0.067 0.000 2.746 183 T HA -0.160 4.190 4.350 0.001 0.000 0.267 183 T C 1.918 176.587 174.700 -0.051 0.000 1.039 183 T CA 0.997 63.068 62.100 -0.049 0.000 1.142 183 T CB -0.150 68.696 68.868 -0.037 0.000 0.866 183 T HN 0.174 nan 8.240 nan 0.000 0.444 184 L N 1.010 122.196 121.223 -0.062 0.000 2.046 184 L HA 0.003 4.344 4.340 0.001 0.000 0.208 184 L C 2.156 178.984 176.870 -0.069 0.000 1.077 184 L CA 1.742 56.547 54.840 -0.058 0.000 0.747 184 L CB -0.988 41.034 42.059 -0.061 0.000 0.896 184 L HN 0.333 nan 8.230 nan 0.000 0.432 185 L N -0.543 120.605 121.223 -0.126 0.000 2.093 185 L HA -0.196 4.145 4.340 0.001 0.000 0.208 185 L C 2.485 179.282 176.870 -0.121 0.000 1.085 185 L CA 1.538 56.258 54.840 -0.201 0.000 0.755 185 L CB -0.927 40.865 42.059 -0.444 0.000 0.904 185 L HN 0.238 nan 8.230 nan 0.000 0.435 186 T N 0.042 114.542 114.554 -0.089 0.000 2.684 186 T HA -0.206 4.144 4.350 0.001 0.000 0.267 186 T C 2.013 176.722 174.700 0.014 0.000 1.036 186 T CA 1.482 63.567 62.100 -0.025 0.000 1.148 186 T CB -0.225 68.631 68.868 -0.020 0.000 0.863 186 T HN 0.461 nan 8.240 nan 0.000 0.436 187 A N 1.163 123.988 122.820 0.008 0.000 1.902 187 A HA -0.115 4.205 4.320 0.001 0.000 0.217 187 A C 2.555 180.169 177.584 0.051 0.000 1.181 187 A CA 2.061 54.117 52.037 0.033 0.000 0.623 187 A CB -1.194 17.816 19.000 0.017 0.000 0.818 187 A HN 0.488 nan 8.150 nan 0.000 0.443 188 T N -0.286 114.292 114.554 0.040 0.000 2.708 188 T HA -0.124 4.226 4.350 0.001 0.000 0.266 188 T C 1.885 176.643 174.700 0.098 0.000 1.037 188 T CA 1.639 63.779 62.100 0.067 0.000 1.146 188 T CB -0.467 68.442 68.868 0.068 0.000 0.865 188 T HN 0.158 nan 8.240 nan 0.000 0.435 189 V N 1.581 121.563 119.914 0.113 0.000 2.295 189 V HA -0.163 3.958 4.120 0.001 0.000 0.246 189 V C 2.519 178.662 176.094 0.082 0.000 1.049 189 V CA 1.672 64.051 62.300 0.133 0.000 1.024 189 V CB -0.592 31.333 31.823 0.170 0.000 0.648 189 V HN 0.545 nan 8.190 nan 0.000 0.447 190 E N -0.540 119.706 120.200 0.075 0.000 2.072 190 E HA -0.269 4.081 4.350 0.001 0.000 0.191 190 E C 2.101 178.753 176.600 0.087 0.000 0.985 190 E CA 1.586 58.024 56.400 0.064 0.000 0.801 190 E CB -0.239 29.515 29.700 0.089 0.000 0.750 190 E HN 0.480 nan 8.360 nan 0.000 0.452 191 M N 1.000 120.685 119.600 0.142 0.000 2.086 191 M HA -0.183 4.298 4.480 0.001 0.000 0.261 191 M C 2.177 178.550 176.300 0.122 0.000 1.067 191 M CA 1.638 57.061 55.300 0.204 0.000 1.116 191 M CB -0.093 32.596 32.600 0.147 0.000 1.348 191 M HN -0.097 nan 8.290 nan 0.000 0.407 192 Q N 0.313 120.161 119.800 0.080 0.000 2.079 192 Q HA -0.168 4.172 4.340 0.001 0.000 0.200 192 Q C 1.768 177.778 176.000 0.016 0.000 0.974 192 Q CA 1.888 57.724 55.803 0.055 0.000 0.840 192 Q CB -0.174 28.601 28.738 0.062 0.000 0.898 192 Q HN 0.716 nan 8.270 nan 0.000 0.430 193 E N -0.669 119.527 120.200 -0.006 0.000 2.230 193 E HA -0.058 4.292 4.350 0.001 0.000 0.192 193 E C 1.907 178.435 176.600 -0.120 0.000 0.987 193 E CA 0.419 56.792 56.400 -0.045 0.000 0.841 193 E CB 0.269 29.951 29.700 -0.032 0.000 0.783 193 E HN 0.257 nan 8.360 nan 0.000 0.481 194 R N -1.109 119.256 120.500 -0.226 0.000 2.257 194 R HA 0.117 4.457 4.340 0.001 0.000 0.195 194 R C 0.884 176.827 176.300 -0.594 0.000 0.921 194 R CA 0.438 56.229 56.100 -0.515 0.000 1.069 194 R CB 0.452 30.200 30.300 -0.919 0.000 1.115 194 R HN 0.145 nan 8.270 nan 0.000 0.571 195 Y N -0.355 119.955 120.300 0.016 0.000 2.441 195 Y HA 0.440 4.991 4.550 0.001 0.000 0.266 195 Y C 0.633 176.542 175.900 0.015 0.000 1.093 195 Y CA -0.785 57.323 58.100 0.014 0.000 1.246 195 Y CB 0.365 38.833 38.460 0.014 0.000 1.262 195 Y HN -0.093 nan 8.280 nan 0.000 0.518 196 A N 1.507 124.413 122.820 0.143 0.000 2.440 196 A HA 0.338 4.659 4.320 0.001 0.000 0.251 196 A C 0.099 177.721 177.584 0.062 0.000 1.089 196 A CA 0.408 52.503 52.037 0.096 0.000 0.779 196 A CB -0.161 18.885 19.000 0.077 0.000 1.022 196 A HN 0.429 nan 8.150 nan 0.000 0.492 197 D N 0.478 120.911 120.400 0.055 0.000 2.563 197 D HA 0.183 4.823 4.640 0.001 0.000 0.237 197 D C 0.226 176.544 176.300 0.032 0.000 1.282 197 D CA -0.238 53.784 54.000 0.038 0.000 0.816 197 D CB -0.032 40.790 40.800 0.037 0.000 1.066 197 D HN 0.695 nan 8.370 nan 0.000 0.501 198 R N -1.785 118.737 120.500 0.036 0.000 2.733 198 R HA 0.579 4.919 4.340 0.001 0.000 0.272 198 R C -3.386 172.937 176.300 0.038 0.000 1.029 198 R CA -1.673 54.447 56.100 0.033 0.000 0.888 198 R CB -0.081 30.241 30.300 0.036 0.000 1.251 198 R HN -0.298 nan 8.270 nan 0.000 0.464 199 P HA 0.186 nan 4.420 nan 0.000 0.269 199 P C -0.504 176.824 177.300 0.047 0.000 1.209 199 P CA -0.242 62.882 63.100 0.040 0.000 0.776 199 P CB 0.436 32.158 31.700 0.036 0.000 0.876 200 I N -0.853 119.747 120.570 0.050 0.000 2.892 200 I HA 0.650 4.820 4.170 0.001 0.000 0.306 200 I C -0.954 175.199 176.117 0.061 0.000 1.078 200 I CA -1.396 59.936 61.300 0.054 0.000 1.032 200 I CB 2.295 40.327 38.000 0.053 0.000 1.229 200 I HN 0.099 nan 8.210 nan 0.000 0.435 201 I N 3.266 123.876 120.570 0.066 0.000 2.447 201 I HA 0.470 4.640 4.170 0.001 0.000 0.287 201 I C -0.410 175.748 176.117 0.068 0.000 1.023 201 I CA -0.305 61.047 61.300 0.087 0.000 1.083 201 I CB 2.238 40.318 38.000 0.133 0.000 1.245 201 I HN 0.806 nan 8.210 nan 0.000 0.434 202 T N 4.897 119.491 114.554 0.067 0.000 2.906 202 T HA 0.861 5.212 4.350 0.001 0.000 0.295 202 T C -0.686 174.037 174.700 0.039 0.000 1.061 202 T CA -0.797 61.324 62.100 0.034 0.000 1.000 202 T CB 2.291 71.174 68.868 0.024 0.000 1.103 202 T HN 0.543 nan 8.240 nan 0.000 0.486 203 M N 0.420 120.021 119.600 0.001 0.000 2.414 203 M HA 0.574 5.054 4.480 0.001 0.000 0.287 203 M C -1.435 174.835 176.300 -0.050 0.000 1.181 203 M CA -0.721 54.575 55.300 -0.006 0.000 0.933 203 M CB 1.369 33.980 32.600 0.017 0.000 1.732 203 M HN 0.680 nan 8.290 nan 0.000 0.486 204 S N 3.125 118.798 115.700 -0.046 0.000 2.429 204 S HA 0.717 5.187 4.470 0.001 0.000 0.302 204 S C -0.152 174.413 174.600 -0.059 0.000 1.115 204 S CA -0.613 57.550 58.200 -0.063 0.000 1.095 204 S CB 0.514 63.680 63.200 -0.056 0.000 0.987 204 S HN 0.752 nan 8.310 nan 0.000 0.474 205 M N 3.062 122.610 119.600 -0.087 0.000 2.055 205 M HA 0.381 4.861 4.480 0.001 0.000 0.279 205 M C 0.658 176.938 176.300 -0.033 0.000 1.236 205 M CA -0.114 55.143 55.300 -0.071 0.000 1.074 205 M CB 0.347 32.867 32.600 -0.132 0.000 1.394 205 M HN 0.858 nan 8.290 nan 0.000 0.492 206 S N -0.673 115.023 115.700 -0.007 0.000 3.832 206 S HA -0.141 4.329 4.470 0.001 0.000 0.719 206 S C 0.609 175.212 174.600 0.005 0.000 1.382 206 S CA 0.503 58.708 58.200 0.007 0.000 1.406 206 S CB -0.402 62.799 63.200 0.003 0.000 0.425 206 S HN 0.883 nan 8.310 nan 0.000 0.834 207 K N 0.021 120.427 120.400 0.010 0.000 2.097 207 K HA -0.102 4.218 4.320 0.001 0.000 0.206 207 K C 1.738 178.339 176.600 0.003 0.000 1.049 207 K CA 2.118 58.411 56.287 0.009 0.000 0.933 207 K CB -0.710 31.796 32.500 0.011 0.000 0.717 207 K HN 0.534 nan 8.250 nan 0.000 0.442 208 T N 0.573 115.125 114.554 -0.003 0.000 2.803 208 T HA -0.095 4.256 4.350 0.001 0.000 0.269 208 T C 1.767 176.458 174.700 -0.016 0.000 1.052 208 T CA 1.539 63.633 62.100 -0.010 0.000 1.136 208 T CB -0.311 68.547 68.868 -0.016 0.000 0.864 208 T HN 0.647 nan 8.240 nan 0.000 0.467 209 G N 0.092 108.882 108.800 -0.017 0.000 3.088 209 G HA2 0.143 4.104 3.960 0.001 0.000 0.217 209 G HA3 0.143 4.104 3.960 0.001 0.000 0.217 209 G C 1.481 176.376 174.900 -0.008 0.000 1.159 209 G CA -0.146 44.940 45.100 -0.022 0.000 0.760 209 G HN 0.375 nan 8.290 nan 0.000 0.550 210 V N 0.980 120.895 119.914 0.003 0.000 2.370 210 V HA -0.238 3.882 4.120 0.001 0.000 0.252 210 V C 2.613 178.721 176.094 0.022 0.000 1.068 210 V CA 1.654 63.964 62.300 0.017 0.000 1.061 210 V CB -0.325 31.510 31.823 0.020 0.000 0.656 210 V HN 0.428 nan 8.190 nan 0.000 0.455 211 I N 1.053 121.631 120.570 0.014 0.000 2.335 211 I HA -0.224 3.946 4.170 0.001 0.000 0.251 211 I C 2.656 178.792 176.117 0.031 0.000 1.129 211 I CA 1.960 63.273 61.300 0.023 0.000 1.402 211 I CB -0.394 37.612 38.000 0.010 0.000 1.069 211 I HN 0.489 nan 8.210 nan 0.000 0.424 212 S N 0.175 115.881 115.700 0.009 0.000 2.442 212 S HA -0.164 4.306 4.470 0.001 0.000 0.236 212 S C 2.051 176.682 174.600 0.052 0.000 1.007 212 S CA 0.765 58.973 58.200 0.014 0.000 0.965 212 S CB -0.622 62.570 63.200 -0.013 0.000 0.773 212 S HN 0.534 nan 8.310 nan 0.000 0.504 213 R N 0.233 120.766 120.500 0.055 0.000 2.297 213 R HA 0.350 4.690 4.340 0.001 0.000 0.197 213 R C 1.467 177.811 176.300 0.074 0.000 0.943 213 R CA 0.515 56.660 56.100 0.073 0.000 1.038 213 R CB -0.190 30.154 30.300 0.074 0.000 0.957 213 R HN 0.448 nan 8.270 nan 0.000 0.484 214 L N -1.230 120.038 121.223 0.074 0.000 2.537 214 L HA 0.292 4.633 4.340 0.001 0.000 0.224 214 L C 1.660 178.588 176.870 0.096 0.000 1.065 214 L CA 0.105 54.990 54.840 0.075 0.000 0.860 214 L CB 0.215 42.313 42.059 0.065 0.000 1.086 214 L HN -0.012 nan 8.230 nan 0.000 0.482 215 A N 0.317 123.220 122.820 0.138 0.000 2.462 215 A HA 0.331 4.651 4.320 0.001 0.000 0.261 215 A C 1.938 179.660 177.584 0.229 0.000 1.323 215 A CA 0.509 52.674 52.037 0.214 0.000 0.913 215 A CB -0.706 18.525 19.000 0.385 0.000 1.028 215 A HN 0.327 nan 8.150 nan 0.000 0.511 216 G N 0.003 108.893 108.800 0.150 0.000 2.448 216 G HA2 -0.248 3.712 3.960 0.001 0.000 0.219 216 G HA3 -0.248 3.712 3.960 0.001 0.000 0.219 216 G C 1.289 176.240 174.900 0.085 0.000 1.127 216 G CA 1.061 46.238 45.100 0.129 0.000 0.766 216 G HN 0.658 nan 8.290 nan 0.000 0.552 217 E N -0.341 119.893 120.200 0.057 0.000 2.072 217 E HA -0.072 4.278 4.350 0.001 0.000 0.191 217 E C 2.560 179.137 176.600 -0.037 0.000 0.985 217 E CA 0.882 57.298 56.400 0.027 0.000 0.801 217 E CB 0.011 29.743 29.700 0.054 0.000 0.750 217 E HN 0.278 nan 8.360 nan 0.000 0.452 218 V N -0.017 119.825 119.914 -0.120 0.000 2.346 218 V HA -0.151 3.969 4.120 0.001 0.000 0.244 218 V C 1.665 177.499 176.094 -0.433 0.000 1.037 218 V CA 1.390 63.477 62.300 -0.356 0.000 1.029 218 V CB -0.359 31.081 31.823 -0.639 0.000 0.663 218 V HN 0.273 nan 8.190 nan 0.000 0.454 219 F N 0.262 120.224 119.950 0.020 0.000 2.615 219 F HA 0.412 4.940 4.527 0.001 0.000 0.297 219 F C 1.894 177.706 175.800 0.020 0.000 1.124 219 F CA 1.003 59.014 58.000 0.018 0.000 1.451 219 F CB 0.075 39.085 39.000 0.017 0.000 1.103 219 F HN 0.269 nan 8.300 nan 0.000 0.569 220 G N -1.105 107.774 108.800 0.132 0.000 2.905 220 G HA2 -0.218 3.743 3.960 0.001 0.000 0.196 220 G HA3 -0.218 3.743 3.960 0.001 0.000 0.196 220 G C 0.396 175.345 174.900 0.081 0.000 1.044 220 G CA -0.105 45.049 45.100 0.091 0.000 0.778 220 G HN 0.223 nan 8.290 nan 0.000 0.474 221 S N 1.341 117.101 115.700 0.099 0.000 2.575 221 S HA 0.451 4.921 4.470 0.001 0.000 0.295 221 S C 1.630 176.268 174.600 0.064 0.000 1.267 221 S CA 1.046 59.295 58.200 0.082 0.000 1.074 221 S CB 1.017 64.272 63.200 0.092 0.000 0.829 221 S HN 1.582 nan 8.310 nan 0.000 0.497 222 A N 4.015 126.867 122.820 0.053 0.000 2.178 222 A HA 0.631 4.951 4.320 0.001 0.000 0.211 222 A C 0.836 178.432 177.584 0.021 0.000 1.157 222 A CA 0.656 52.714 52.037 0.034 0.000 0.780 222 A CB -0.219 18.800 19.000 0.032 0.000 0.828 222 A HN 1.316 nan 8.150 nan 0.000 0.476 223 A N -2.193 120.646 122.820 0.030 0.000 2.610 223 A HA 0.709 5.029 4.320 0.001 0.000 0.291 223 A C -0.511 177.092 177.584 0.032 0.000 1.086 223 A CA 0.184 52.220 52.037 -0.001 0.000 0.677 223 A CB 0.796 19.770 19.000 -0.044 0.000 1.278 223 A HN 0.536 nan 8.150 nan 0.000 0.414 224 T N -0.308 114.241 114.554 -0.008 0.000 2.923 224 T HA 0.641 4.992 4.350 0.001 0.000 0.311 224 T C -1.766 172.940 174.700 0.010 0.000 1.183 224 T CA -0.288 61.861 62.100 0.081 0.000 1.020 224 T CB 0.441 69.356 68.868 0.078 0.000 1.165 224 T HN 0.513 nan 8.240 nan 0.000 0.482 225 F N 2.048 122.023 119.950 0.040 0.000 2.394 225 F HA 0.711 5.238 4.527 0.001 0.000 0.340 225 F C 1.175 176.988 175.800 0.022 0.000 1.105 225 F CA 0.051 58.072 58.000 0.035 0.000 1.124 225 F CB 1.772 40.796 39.000 0.040 0.000 1.145 225 F HN 0.757 nan 8.300 nan 0.000 0.505 226 G N 0.329 109.217 108.800 0.146 0.000 2.714 226 G HA2 0.758 4.719 3.960 0.001 0.000 0.292 226 G HA3 0.758 4.719 3.960 0.001 0.000 0.292 226 G C -1.892 173.035 174.900 0.045 0.000 1.308 226 G CA -0.959 44.188 45.100 0.079 0.000 0.964 226 G HN 0.837 nan 8.290 nan 0.000 0.484 227 A N -0.745 122.077 122.820 0.003 0.000 2.350 227 A HA 0.702 5.022 4.320 0.001 0.000 0.324 227 A C 0.606 178.120 177.584 -0.116 0.000 1.118 227 A CA -0.501 51.513 52.037 -0.038 0.000 0.783 227 A CB 1.802 20.799 19.000 -0.005 0.000 1.236 227 A HN 0.757 nan 8.150 nan 0.000 0.457 228 V N 1.579 121.353 119.914 -0.234 0.000 2.326 228 V HA -0.010 4.110 4.120 0.001 0.000 0.237 228 V C 2.211 178.212 176.094 -0.156 0.000 1.044 228 V CA 2.377 64.481 62.300 -0.327 0.000 1.035 228 V CB -0.403 30.918 31.823 -0.837 0.000 0.675 228 V HN 1.003 nan 8.190 nan 0.000 0.470 229 K N 1.075 121.419 120.400 -0.094 0.000 2.324 229 K HA 0.162 4.482 4.320 0.001 0.000 0.222 229 K C 0.716 177.318 176.600 0.003 0.000 1.107 229 K CA 0.401 56.679 56.287 -0.016 0.000 0.873 229 K CB 0.089 32.606 32.500 0.028 0.000 1.270 229 K HN 0.458 nan 8.250 nan 0.000 0.456 230 K N 0.444 120.859 120.400 0.024 0.000 2.164 230 K HA 0.687 5.008 4.320 0.001 0.000 0.258 230 K C -0.930 175.685 176.600 0.025 0.000 0.951 230 K CA -0.843 55.459 56.287 0.024 0.000 0.844 230 K CB 2.005 34.522 32.500 0.028 0.000 1.099 230 K HN 0.134 nan 8.250 nan 0.000 0.435 231 A N 1.566 124.402 122.820 0.026 0.000 2.407 231 A HA 0.152 4.472 4.320 0.001 0.000 0.248 231 A C 0.893 178.495 177.584 0.030 0.000 1.082 231 A CA -0.154 51.904 52.037 0.035 0.000 0.785 231 A CB 0.211 19.235 19.000 0.040 0.000 1.020 231 A HN 0.924 nan 8.150 nan 0.000 0.489 232 S N 0.426 116.146 115.700 0.032 0.000 2.548 232 S HA 0.522 4.993 4.470 0.001 0.000 0.215 232 S C 0.459 175.079 174.600 0.035 0.000 0.976 232 S CA 0.438 58.644 58.200 0.009 0.000 0.908 232 S CB -0.148 63.049 63.200 -0.004 0.000 0.781 232 S HN 1.965 nan 8.310 nan 0.000 0.519 233 A N 1.231 124.085 122.820 0.058 0.000 2.566 233 A HA 0.719 5.039 4.320 0.001 0.000 0.297 233 A C -3.342 174.301 177.584 0.100 0.000 1.059 233 A CA -1.588 50.531 52.037 0.136 0.000 0.691 233 A CB 0.534 19.583 19.000 0.082 0.000 1.282 233 A HN 0.116 nan 8.150 nan 0.000 0.401 234 P HA 0.374 nan 4.420 nan 0.000 0.266 234 P C 1.130 178.456 177.300 0.044 0.000 1.195 234 P CA 2.025 65.173 63.100 0.080 0.000 0.768 234 P CB 0.778 32.536 31.700 0.096 0.000 0.838 235 G N 1.140 109.962 108.800 0.037 0.000 2.213 235 G HA2 -0.227 3.733 3.960 0.001 0.000 0.236 235 G HA3 -0.227 3.733 3.960 0.001 0.000 0.236 235 G C 0.051 174.974 174.900 0.039 0.000 0.991 235 G CA -0.417 44.700 45.100 0.029 0.000 0.629 235 G HN 0.581 nan 8.290 nan 0.000 0.517 236 Q N 0.966 120.795 119.800 0.049 0.000 2.289 236 Q HA 0.510 4.850 4.340 0.001 0.000 0.273 236 Q C 0.999 177.027 176.000 0.046 0.000 1.029 236 Q CA 0.595 56.437 55.803 0.064 0.000 0.896 236 Q CB 0.931 29.719 28.738 0.084 0.000 1.182 236 Q HN 0.812 nan 8.270 nan 0.000 0.385 237 I N -1.671 118.926 120.570 0.044 0.000 2.947 237 I HA 0.474 4.644 4.170 0.001 0.000 0.314 237 I C -0.166 175.964 176.117 0.021 0.000 1.028 237 I CA -1.058 60.259 61.300 0.029 0.000 1.077 237 I CB 1.667 39.684 38.000 0.028 0.000 1.274 237 I HN 0.282 nan 8.210 nan 0.000 0.485 238 S N 1.898 117.604 115.700 0.009 0.000 2.552 238 S HA 0.028 4.498 4.470 0.001 0.000 0.289 238 S C 1.478 176.079 174.600 0.002 0.000 1.304 238 S CA -0.202 57.996 58.200 -0.004 0.000 1.063 238 S CB 1.274 64.470 63.200 -0.006 0.000 0.848 238 S HN 0.646 nan 8.310 nan 0.000 0.499 239 V N 1.757 121.665 119.914 -0.009 0.000 2.392 239 V HA -0.193 3.928 4.120 0.001 0.000 0.249 239 V C 2.199 178.305 176.094 0.020 0.000 1.059 239 V CA 1.861 64.169 62.300 0.013 0.000 1.051 239 V CB -1.682 30.158 31.823 0.028 0.000 0.658 239 V HN 0.895 nan 8.190 nan 0.000 0.455 240 A N 0.794 123.620 122.820 0.011 0.000 1.877 240 A HA -0.231 4.090 4.320 0.001 0.000 0.216 240 A C 1.968 179.560 177.584 0.013 0.000 1.186 240 A CA 2.117 54.161 52.037 0.011 0.000 0.620 240 A CB -0.903 18.100 19.000 0.006 0.000 0.822 240 A HN 0.564 nan 8.150 nan 0.000 0.443 241 D N -0.563 119.844 120.400 0.012 0.000 2.144 241 D HA -0.107 4.534 4.640 0.001 0.000 0.199 241 D C 1.813 178.126 176.300 0.020 0.000 0.984 241 D CA 1.047 55.056 54.000 0.015 0.000 0.834 241 D CB -0.369 40.440 40.800 0.015 0.000 0.955 241 D HN 0.320 nan 8.370 nan 0.000 0.465 242 L N 0.924 122.160 121.223 0.023 0.000 2.017 242 L HA -0.111 4.230 4.340 0.001 0.000 0.208 242 L C 2.280 179.164 176.870 0.024 0.000 1.073 242 L CA 1.635 56.491 54.840 0.028 0.000 0.745 242 L CB -0.497 41.581 42.059 0.032 0.000 0.894 242 L HN -0.187 nan 8.230 nan 0.000 0.432 243 R N -0.911 119.601 120.500 0.020 0.000 2.081 243 R HA -0.133 4.208 4.340 0.001 0.000 0.235 243 R C 2.141 178.450 176.300 0.015 0.000 1.131 243 R CA 2.130 58.237 56.100 0.013 0.000 0.960 243 R CB -0.960 29.345 30.300 0.008 0.000 0.856 243 R HN 0.428 nan 8.270 nan 0.000 0.436 244 T N -0.237 114.327 114.554 0.017 0.000 2.635 244 T HA -0.142 4.208 4.350 0.001 0.000 0.267 244 T C 1.741 176.456 174.700 0.024 0.000 1.040 244 T CA 1.803 63.914 62.100 0.019 0.000 1.156 244 T CB -0.303 68.575 68.868 0.017 0.000 0.863 244 T HN 0.046 nan 8.240 nan 0.000 0.430 245 V N 1.398 121.328 119.914 0.027 0.000 2.358 245 V HA -0.076 4.044 4.120 0.001 0.000 0.246 245 V C 2.506 178.624 176.094 0.040 0.000 1.047 245 V CA 1.335 63.654 62.300 0.033 0.000 1.035 245 V CB -0.716 31.128 31.823 0.034 0.000 0.658 245 V HN 0.435 nan 8.190 nan 0.000 0.452 246 L N -0.159 121.085 121.223 0.036 0.000 2.079 246 L HA -0.189 4.151 4.340 0.001 0.000 0.210 246 L C 2.609 179.512 176.870 0.055 0.000 1.081 246 L CA 1.969 56.832 54.840 0.038 0.000 0.752 246 L CB -1.049 41.019 42.059 0.015 0.000 0.896 246 L HN 0.369 nan 8.230 nan 0.000 0.433 247 T N 0.041 114.623 114.554 0.047 0.000 2.777 247 T HA -0.095 4.255 4.350 0.001 0.000 0.266 247 T C 1.945 176.697 174.700 0.085 0.000 1.040 247 T CA 1.129 63.272 62.100 0.072 0.000 1.141 247 T CB -0.151 68.743 68.868 0.043 0.000 0.868 247 T HN 0.172 nan 8.240 nan 0.000 0.444 248 I N 0.883 121.486 120.570 0.055 0.000 2.163 248 I HA -0.164 4.007 4.170 0.001 0.000 0.243 248 I C 2.247 178.391 176.117 0.046 0.000 1.085 248 I CA 1.338 62.664 61.300 0.042 0.000 1.347 248 I CB -0.372 37.647 38.000 0.031 0.000 1.044 248 I HN 0.203 nan 8.210 nan 0.000 0.408 249 L N -0.505 120.753 121.223 0.058 0.000 2.093 249 L HA -0.232 4.108 4.340 0.001 0.000 0.208 249 L C 2.664 179.577 176.870 0.072 0.000 1.085 249 L CA 1.203 56.075 54.840 0.053 0.000 0.755 249 L CB -0.844 41.249 42.059 0.056 0.000 0.904 249 L HN 0.320 nan 8.230 nan 0.000 0.435 250 H N 0.473 119.541 119.070 -0.004 0.000 2.421 250 H HA -0.149 4.408 4.556 0.001 0.000 0.298 250 H C 1.930 177.252 175.328 -0.011 0.000 1.087 250 H CA 1.619 57.662 56.048 -0.009 0.000 1.330 250 H CB 0.229 29.987 29.762 -0.006 0.000 1.388 250 H HN 0.345 nan 8.280 nan 0.000 0.526 251 Q N -0.493 119.285 119.800 -0.036 0.000 2.247 251 Q HA 0.338 4.679 4.340 0.001 0.000 0.211 251 Q C 0.559 176.522 176.000 -0.061 0.000 0.861 251 Q CA 0.059 55.808 55.803 -0.089 0.000 0.949 251 Q CB 1.040 29.767 28.738 -0.019 0.000 1.115 251 Q HN 0.411 nan 8.270 nan 0.000 0.507 252 A N 0.000 122.796 122.820 -0.040 0.000 2.254 252 A HA 0.000 4.320 4.320 0.001 0.000 0.244 252 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 252 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486