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 1m5f_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAFLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.615 176.600 0.025 0.000 0.988 4 K CA 0.000 56.294 56.287 0.012 0.000 0.838 4 K CB 0.000 32.514 32.500 0.024 0.000 1.064 5 T N 1.786 116.355 114.554 0.026 0.000 2.794 5 T HA 0.237 4.587 4.350 0.001 0.000 0.296 5 T C -0.199 174.516 174.700 0.025 0.000 0.949 5 T CA -0.210 61.920 62.100 0.049 0.000 1.101 5 T CB 1.372 70.261 68.868 0.035 0.000 0.905 5 T HN -0.033 nan 8.240 nan 0.000 0.516 6 V N 5.265 125.199 119.914 0.033 0.000 2.470 6 V HA 0.085 4.205 4.120 0.001 0.000 0.276 6 V C 0.504 176.610 176.094 0.020 0.000 1.040 6 V CA -0.450 61.806 62.300 -0.074 0.000 1.008 6 V CB 0.800 32.401 31.823 -0.370 0.000 0.990 6 V HN 0.647 nan 8.190 nan 0.000 0.477 7 V N 6.915 126.817 119.914 -0.020 0.000 2.405 7 V HA 0.165 4.286 4.120 0.001 0.000 0.264 7 V C 0.213 176.304 176.094 -0.005 0.000 1.048 7 V CA -0.213 62.092 62.300 0.008 0.000 0.966 7 V CB 1.192 33.009 31.823 -0.010 0.000 1.015 7 V HN 0.617 nan 8.190 nan 0.000 0.477 8 V N 4.550 124.492 119.914 0.046 0.000 2.383 8 V HA 0.319 4.439 4.120 0.001 0.000 0.275 8 V C 0.532 176.619 176.094 -0.012 0.000 1.036 8 V CA -0.149 62.162 62.300 0.018 0.000 0.889 8 V CB 1.649 33.518 31.823 0.078 0.000 0.985 8 V HN 0.892 nan 8.190 nan 0.000 0.459 9 T N 3.906 118.432 114.554 -0.047 0.000 2.837 9 T HA 0.602 4.952 4.350 0.001 0.000 0.285 9 T C -0.205 174.442 174.700 -0.088 0.000 0.984 9 T CA 0.067 62.128 62.100 -0.066 0.000 1.049 9 T CB 1.288 70.115 68.868 -0.068 0.000 0.947 9 T HN 0.933 nan 8.240 nan 0.000 0.472 10 T N 3.526 118.006 114.554 -0.123 0.000 2.647 10 T HA 0.708 5.059 4.350 0.001 0.000 0.295 10 T C -1.680 172.901 174.700 -0.198 0.000 1.126 10 T CA -0.670 61.340 62.100 -0.150 0.000 1.040 10 T CB 1.140 69.919 68.868 -0.148 0.000 1.472 10 T HN 0.694 nan 8.240 nan 0.000 0.500 11 I N 0.991 121.431 120.570 -0.217 0.000 2.865 11 I HA 0.542 4.713 4.170 0.001 0.000 0.302 11 I C -1.327 174.681 176.117 -0.181 0.000 1.140 11 I CA -1.329 59.826 61.300 -0.241 0.000 1.021 11 I CB 1.872 39.632 38.000 -0.400 0.000 1.233 11 I HN 0.577 nan 8.210 nan 0.000 0.427 12 L N 5.497 126.631 121.223 -0.148 0.000 2.363 12 L HA 0.327 4.668 4.340 0.001 0.000 0.286 12 L C -0.744 176.103 176.870 -0.039 0.000 1.106 12 L CA 0.308 55.091 54.840 -0.095 0.000 0.859 12 L CB 0.003 42.021 42.059 -0.068 0.000 1.223 12 L HN 0.463 nan 8.230 nan 0.000 0.446 13 E N 2.042 122.236 120.200 -0.010 0.000 2.317 13 E HA 0.261 4.612 4.350 0.001 0.000 0.270 13 E C -1.065 175.541 176.600 0.009 0.000 0.899 13 E CA -0.301 56.137 56.400 0.064 0.000 0.814 13 E CB 1.383 31.184 29.700 0.168 0.000 1.296 13 E HN 0.355 nan 8.360 nan 0.000 0.404 14 S N 5.475 121.119 115.700 -0.093 0.000 2.564 14 S HA 0.235 4.705 4.470 0.001 0.000 0.278 14 S C -1.820 172.325 174.600 -0.760 0.000 1.333 14 S CA -0.777 57.219 58.200 -0.339 0.000 1.048 14 S CB 0.905 63.987 63.200 -0.196 0.000 0.900 14 S HN 0.515 nan 8.310 nan 0.000 0.505 15 P HA 0.170 nan 4.420 nan 0.000 0.263 15 P C 0.024 176.783 177.300 -0.902 0.000 1.448 15 P CA 0.008 62.465 63.100 -1.072 0.000 0.983 15 P CB 0.021 30.954 31.700 -1.277 0.000 1.481 16 Y N 0.389 120.422 120.300 -0.445 0.000 2.133 16 Y HA -0.041 4.509 4.550 0.001 0.000 0.287 16 Y C 1.473 177.200 175.900 -0.287 0.000 1.134 16 Y CA 1.202 59.151 58.100 -0.253 0.000 1.133 16 Y CB -0.422 37.967 38.460 -0.118 0.000 0.987 16 Y HN -0.248 nan 8.280 nan 0.000 0.502 17 V N 1.238 121.092 119.914 -0.100 0.000 2.569 17 V HA 0.378 4.498 4.120 0.001 0.000 0.301 17 V C -0.628 175.395 176.094 -0.120 0.000 1.044 17 V CA -0.857 61.360 62.300 -0.138 0.000 0.874 17 V CB 1.658 33.391 31.823 -0.150 0.000 1.002 17 V HN 0.094 nan 8.190 nan 0.000 0.424 18 M N 4.348 123.900 119.600 -0.080 0.000 2.531 18 M HA 0.619 5.100 4.480 0.001 0.000 0.286 18 M C -0.836 175.520 176.300 0.094 0.000 1.232 18 M CA -0.577 54.712 55.300 -0.019 0.000 0.877 18 M CB 2.755 35.322 32.600 -0.055 0.000 1.726 18 M HN 0.396 nan 8.290 nan 0.000 0.463 19 M N 1.837 121.468 119.600 0.052 0.000 2.185 19 M HA 0.303 4.783 4.480 0.001 0.000 0.357 19 M C -0.127 176.182 176.300 0.016 0.000 1.260 19 M CA -0.107 55.180 55.300 -0.022 0.000 1.124 19 M CB 0.707 33.085 32.600 -0.371 0.000 1.600 19 M HN 0.524 nan 8.290 nan 0.000 0.467 20 K N 1.969 122.412 120.400 0.071 0.000 2.336 20 K HA 0.031 4.352 4.320 0.001 0.000 0.262 20 K C 0.891 177.615 176.600 0.206 0.000 0.992 20 K CA 0.034 56.396 56.287 0.124 0.000 0.927 20 K CB 0.722 33.282 32.500 0.100 0.000 0.956 20 K HN 0.549 nan 8.250 nan 0.000 0.495 21 K N 1.183 121.676 120.400 0.155 0.000 2.044 21 K HA -0.227 4.093 4.320 0.001 0.000 0.210 21 K C 1.127 177.796 176.600 0.115 0.000 1.049 21 K CA 2.219 58.595 56.287 0.149 0.000 0.927 21 K CB -0.229 32.323 32.500 0.086 0.000 0.713 21 K HN 0.664 nan 8.250 nan 0.000 0.443 22 N N 0.577 119.305 118.700 0.047 0.000 2.378 22 N HA -0.005 4.735 4.740 0.001 0.000 0.243 22 N C 1.297 176.742 175.510 -0.108 0.000 1.137 22 N CA -0.232 52.782 53.050 -0.059 0.000 0.862 22 N CB -0.013 38.453 38.487 -0.035 0.000 1.116 22 N HN 0.303 nan 8.380 nan 0.000 0.499 23 H N -0.064 118.982 119.070 -0.040 0.000 2.426 23 H HA -0.159 4.398 4.556 0.000 0.000 0.298 23 H C 1.065 176.346 175.328 -0.079 0.000 1.107 23 H CA 1.322 57.320 56.048 -0.083 0.000 1.298 23 H CB -0.173 29.527 29.762 -0.103 0.000 1.377 23 H HN 0.322 nan 8.280 nan 0.000 0.519 24 E N 1.489 121.326 120.200 -0.605 0.000 2.209 24 E HA -0.124 4.226 4.350 0.001 0.000 0.196 24 E C 2.152 178.661 176.600 -0.152 0.000 0.993 24 E CA 1.515 57.723 56.400 -0.320 0.000 0.819 24 E CB -0.239 29.249 29.700 -0.354 0.000 0.745 24 E HN 0.827 nan 8.360 nan 0.000 0.477 25 M N -1.064 118.454 119.600 -0.136 0.000 2.419 25 M HA 0.284 4.765 4.480 0.001 0.000 0.252 25 M C -0.250 176.014 176.300 -0.061 0.000 1.143 25 M CA 0.096 55.347 55.300 -0.081 0.000 0.985 25 M CB 0.444 33.001 32.600 -0.070 0.000 1.489 25 M HN -0.206 nan 8.290 nan 0.000 0.484 26 L N 0.493 121.676 121.223 -0.066 0.000 2.313 26 L HA 0.644 4.985 4.340 0.001 0.000 0.268 26 L C -0.253 176.579 176.870 -0.064 0.000 1.010 26 L CA -0.744 54.062 54.840 -0.057 0.000 0.814 26 L CB 2.030 44.054 42.059 -0.058 0.000 1.304 26 L HN 0.167 nan 8.230 nan 0.000 0.441 27 E N -0.620 119.544 120.200 -0.061 0.000 2.369 27 E HA 0.546 4.896 4.350 0.001 0.000 0.270 27 E C -0.043 176.520 176.600 -0.061 0.000 0.909 27 E CA -0.259 56.108 56.400 -0.056 0.000 0.775 27 E CB 2.113 31.791 29.700 -0.036 0.000 1.270 27 E HN 0.756 nan 8.360 nan 0.000 0.445 28 G N 1.975 110.749 108.800 -0.042 0.000 2.614 28 G HA2 -0.396 3.564 3.960 0.001 0.000 0.303 28 G HA3 -0.396 3.564 3.960 0.001 0.000 0.303 28 G C 0.626 175.524 174.900 -0.003 0.000 1.270 28 G CA 0.605 45.696 45.100 -0.014 0.000 0.988 28 G HN 0.634 nan 8.290 nan 0.000 0.551 29 N N 1.289 120.004 118.700 0.025 0.000 2.289 29 N HA -0.051 4.689 4.740 0.001 0.000 0.184 29 N C 1.935 177.484 175.510 0.065 0.000 1.016 29 N CA 1.447 54.563 53.050 0.110 0.000 0.872 29 N CB -0.272 38.227 38.487 0.020 0.000 0.973 29 N HN 0.582 nan 8.380 nan 0.000 0.433 30 E N 0.918 121.109 120.200 -0.016 0.000 2.265 30 E HA -0.106 4.244 4.350 0.001 0.000 0.196 30 E C 1.706 178.255 176.600 -0.086 0.000 0.996 30 E CA 0.425 56.810 56.400 -0.025 0.000 0.832 30 E CB -0.113 29.569 29.700 -0.030 0.000 0.756 30 E HN 0.452 nan 8.360 nan 0.000 0.491 31 R N -0.435 119.914 120.500 -0.251 0.000 2.189 31 R HA -0.074 4.266 4.340 0.001 0.000 0.223 31 R C 0.320 176.335 176.300 -0.475 0.000 1.092 31 R CA 0.750 56.589 56.100 -0.434 0.000 0.989 31 R CB -0.011 29.831 30.300 -0.763 0.000 0.876 31 R HN 0.129 nan 8.270 nan 0.000 0.457 32 Y N 0.245 120.568 120.300 0.038 0.000 2.534 32 Y HA 0.335 4.886 4.550 0.001 0.000 0.329 32 Y C 0.187 176.100 175.900 0.021 0.000 1.154 32 Y CA -1.485 56.623 58.100 0.013 0.000 1.192 32 Y CB 1.161 39.618 38.460 -0.004 0.000 1.275 32 Y HN -0.010 nan 8.280 nan 0.000 0.491 33 E N -0.125 120.166 120.200 0.151 0.000 2.412 33 E HA 0.777 5.127 4.350 0.001 0.000 0.279 33 E C -0.782 175.651 176.600 -0.277 0.000 0.984 33 E CA -1.074 55.361 56.400 0.057 0.000 0.788 33 E CB 2.464 32.280 29.700 0.194 0.000 1.277 33 E HN 0.953 nan 8.360 nan 0.000 0.455 34 G N 0.176 108.540 108.800 -0.728 0.000 2.361 34 G HA2 -0.126 3.834 3.960 0.001 0.000 0.331 34 G HA3 -0.126 3.834 3.960 0.001 0.000 0.331 34 G C -0.554 173.590 174.900 -1.259 0.000 1.324 34 G CA -0.303 43.815 45.100 -1.637 0.000 0.984 34 G HN 0.621 nan 8.290 nan 0.000 0.586 35 Y N -0.026 119.398 120.300 -1.459 0.000 2.081 35 Y HA -0.166 4.385 4.550 0.001 0.000 0.280 35 Y C 2.998 178.815 175.900 -0.137 0.000 1.163 35 Y CA 3.127 60.925 58.100 -0.503 0.000 1.135 35 Y CB -0.501 37.870 38.460 -0.149 0.000 0.970 35 Y HN 0.562 nan 8.280 nan 0.000 0.498 36 C N -0.957 118.471 119.300 0.214 0.000 2.448 36 C HA -0.051 4.410 4.460 0.001 0.000 0.280 36 C C 2.757 177.728 174.990 -0.031 0.000 1.398 36 C CA 0.760 59.851 59.018 0.122 0.000 1.774 36 C CB -1.201 26.627 27.740 0.147 0.000 1.888 36 C HN 0.503 nan 8.230 nan 0.000 0.519 37 V N 1.050 120.930 119.914 -0.056 0.000 2.379 37 V HA -0.153 3.967 4.120 0.001 0.000 0.245 37 V C 2.082 178.190 176.094 0.023 0.000 1.044 37 V CA 2.046 64.349 62.300 0.005 0.000 1.036 37 V CB -0.581 31.258 31.823 0.025 0.000 0.664 37 V HN 0.455 nan 8.190 nan 0.000 0.453 38 D N 0.000 120.406 120.400 0.010 0.000 2.144 38 D HA -0.115 4.526 4.640 0.001 0.000 0.200 38 D C 1.963 178.224 176.300 -0.065 0.000 0.978 38 D CA 0.939 54.959 54.000 0.034 0.000 0.833 38 D CB -0.181 40.693 40.800 0.123 0.000 0.961 38 D HN 0.330 nan 8.370 nan 0.000 0.470 39 L N 1.106 122.233 121.223 -0.160 0.000 2.056 39 L HA -0.030 4.311 4.340 0.001 0.000 0.207 39 L C 2.128 178.892 176.870 -0.178 0.000 1.078 39 L CA 1.588 56.301 54.840 -0.212 0.000 0.749 39 L CB -0.817 41.054 42.059 -0.313 0.000 0.901 39 L HN -0.043 nan 8.230 nan 0.000 0.433 40 A N -0.389 122.324 122.820 -0.178 0.000 1.908 40 A HA -0.135 4.186 4.320 0.001 0.000 0.218 40 A C 2.462 179.817 177.584 -0.382 0.000 1.181 40 A CA 1.941 53.803 52.037 -0.291 0.000 0.627 40 A CB -1.204 17.626 19.000 -0.285 0.000 0.818 40 A HN 0.578 nan 8.150 nan 0.000 0.445 41 A N -0.607 122.123 122.820 -0.150 0.000 1.902 41 A HA -0.151 4.169 4.320 0.001 0.000 0.217 41 A C 1.994 179.526 177.584 -0.088 0.000 1.181 41 A CA 1.693 53.716 52.037 -0.023 0.000 0.623 41 A CB -0.412 18.643 19.000 0.092 0.000 0.818 41 A HN 0.479 nan 8.150 nan 0.000 0.443 42 E N -0.034 120.126 120.200 -0.066 0.000 2.047 42 E HA -0.136 4.214 4.350 0.001 0.000 0.191 42 E C 2.044 178.658 176.600 0.024 0.000 0.987 42 E CA 1.119 57.526 56.400 0.012 0.000 0.799 42 E CB -0.401 29.323 29.700 0.040 0.000 0.752 42 E HN 0.722 nan 8.360 nan 0.000 0.449 43 I N 1.143 121.659 120.570 -0.091 0.000 2.163 43 I HA -0.275 3.896 4.170 0.001 0.000 0.243 43 I C 2.516 178.428 176.117 -0.341 0.000 1.085 43 I CA 1.189 62.423 61.300 -0.110 0.000 1.347 43 I CB -0.377 37.573 38.000 -0.084 0.000 1.044 43 I HN 0.003 nan 8.210 nan 0.000 0.408 44 A N 0.519 122.957 122.820 -0.637 0.000 1.933 44 A HA -0.255 4.066 4.320 0.001 0.000 0.218 44 A C 2.385 179.561 177.584 -0.680 0.000 1.175 44 A CA 1.858 53.133 52.037 -1.270 0.000 0.628 44 A CB -0.487 17.994 19.000 -0.865 0.000 0.814 44 A HN 0.374 nan 8.150 nan 0.000 0.444 45 K N -1.220 118.967 120.400 -0.355 0.000 2.025 45 K HA -0.170 4.150 4.320 0.001 0.000 0.207 45 K C 1.926 178.341 176.600 -0.307 0.000 1.049 45 K CA 1.407 57.521 56.287 -0.288 0.000 0.933 45 K CB -0.295 32.037 32.500 -0.279 0.000 0.714 45 K HN 0.637 nan 8.250 nan 0.000 0.438 46 H N -0.805 118.170 119.070 -0.159 0.000 2.462 46 H HA -0.034 4.523 4.556 0.001 0.000 0.292 46 H C 1.869 177.148 175.328 -0.083 0.000 1.049 46 H CA 1.226 57.217 56.048 -0.096 0.000 1.334 46 H CB 0.131 29.851 29.762 -0.070 0.000 1.404 46 H HN 0.318 nan 8.280 nan 0.000 0.544 47 C N -0.108 119.168 119.300 -0.040 0.000 2.696 47 C HA 0.276 4.736 4.460 0.001 0.000 0.264 47 C C 1.492 176.499 174.990 0.029 0.000 1.288 47 C CA 0.465 59.504 59.018 0.035 0.000 1.717 47 C CB -0.539 27.307 27.740 0.177 0.000 1.893 47 C HN 0.762 nan 8.230 nan 0.000 0.577 48 G N 2.049 110.780 108.800 -0.115 0.000 2.353 48 G HA2 -0.213 3.747 3.960 0.001 0.000 0.294 48 G HA3 -0.213 3.747 3.960 0.001 0.000 0.294 48 G C -0.429 174.515 174.900 0.072 0.000 1.077 48 G CA 0.551 45.623 45.100 -0.046 0.000 1.098 48 G HN 0.816 nan 8.290 nan 0.000 0.511 49 F N -1.976 118.007 119.950 0.055 0.000 2.613 49 F HA 0.856 5.383 4.527 0.001 0.000 0.310 49 F C -0.339 175.548 175.800 0.145 0.000 1.085 49 F CA -2.507 55.538 58.000 0.075 0.000 0.945 49 F CB 1.172 40.209 39.000 0.062 0.000 1.298 49 F HN 0.057 nan 8.300 nan 0.000 0.455 50 K N 1.737 122.406 120.400 0.448 0.000 2.110 50 K HA 0.556 4.876 4.320 0.001 0.000 0.263 50 K C -1.563 175.328 176.600 0.484 0.000 0.975 50 K CA -0.750 55.735 56.287 0.330 0.000 0.895 50 K CB 1.684 34.261 32.500 0.128 0.000 1.060 50 K HN 0.803 nan 8.250 nan 0.000 0.448 51 Y N -1.401 119.031 120.300 0.220 0.000 2.644 51 Y HA 0.545 5.096 4.550 0.001 0.000 0.338 51 Y C -1.290 174.673 175.900 0.107 0.000 1.119 51 Y CA -1.473 56.738 58.100 0.185 0.000 1.060 51 Y CB 1.361 39.998 38.460 0.295 0.000 1.294 51 Y HN 0.373 nan 8.280 nan 0.000 0.472 52 K N 2.517 123.005 120.400 0.146 0.000 2.463 52 K HA 0.545 4.865 4.320 0.001 0.000 0.255 52 K C -1.847 174.853 176.600 0.167 0.000 0.942 52 K CA -0.568 55.758 56.287 0.065 0.000 0.814 52 K CB 1.188 33.712 32.500 0.040 0.000 1.122 52 K HN 0.888 nan 8.250 nan 0.000 0.425 53 L N 3.793 125.127 121.223 0.185 0.000 2.331 53 L HA 0.313 4.654 4.340 0.001 0.000 0.278 53 L C 0.230 177.137 176.870 0.063 0.000 1.106 53 L CA -0.239 54.686 54.840 0.142 0.000 0.824 53 L CB 1.178 43.323 42.059 0.144 0.000 1.142 53 L HN 0.756 nan 8.230 nan 0.000 0.443 54 T N 0.665 115.213 114.554 -0.011 0.000 2.886 54 T HA 0.541 4.891 4.350 0.001 0.000 0.292 54 T C -0.396 174.245 174.700 -0.099 0.000 1.012 54 T CA -0.857 61.228 62.100 -0.025 0.000 0.982 54 T CB 1.656 70.523 68.868 -0.001 0.000 1.018 54 T HN 0.151 nan 8.240 nan 0.000 0.451 55 I N 3.375 123.878 120.570 -0.112 0.000 2.416 55 I HA 0.174 4.345 4.170 0.001 0.000 0.288 55 I C 1.160 177.223 176.117 -0.090 0.000 1.051 55 I CA -0.895 60.321 61.300 -0.141 0.000 1.375 55 I CB 0.995 38.920 38.000 -0.124 0.000 1.407 55 I HN 0.670 nan 8.210 nan 0.000 0.516 56 V N 7.931 127.780 119.914 -0.108 0.000 2.625 56 V HA -0.010 4.110 4.120 0.001 0.000 0.305 56 V C 1.675 177.735 176.094 -0.057 0.000 1.055 56 V CA 0.995 63.246 62.300 -0.082 0.000 1.209 56 V CB 0.923 32.679 31.823 -0.112 0.000 0.877 56 V HN 1.045 nan 8.190 nan 0.000 0.489 57 G N 5.155 113.938 108.800 -0.029 0.000 2.476 57 G HA2 -0.278 3.682 3.960 0.001 0.000 0.218 57 G HA3 -0.278 3.682 3.960 0.001 0.000 0.218 57 G C 0.847 175.739 174.900 -0.014 0.000 1.164 57 G CA 1.000 46.091 45.100 -0.015 0.000 0.768 57 G HN 1.038 nan 8.290 nan 0.000 0.560 58 D N -0.525 119.867 120.400 -0.012 0.000 2.325 58 D HA 0.249 4.889 4.640 0.001 0.000 0.225 58 D C 1.662 177.952 176.300 -0.017 0.000 1.096 58 D CA 0.395 54.392 54.000 -0.005 0.000 0.844 58 D CB -0.692 40.116 40.800 0.012 0.000 0.925 58 D HN 0.514 nan 8.370 nan 0.000 0.513 59 G N 0.236 109.008 108.800 -0.047 0.000 2.233 59 G HA2 -0.361 3.600 3.960 0.001 0.000 0.270 59 G HA3 -0.361 3.600 3.960 0.001 0.000 0.270 59 G C 0.102 174.943 174.900 -0.099 0.000 1.011 59 G CA 0.661 45.716 45.100 -0.076 0.000 0.762 59 G HN 0.502 nan 8.290 nan 0.000 0.511 60 K N -1.803 118.543 120.400 -0.091 0.000 2.221 60 K HA 0.625 4.946 4.320 0.001 0.000 0.243 60 K C 0.716 177.225 176.600 -0.152 0.000 0.968 60 K CA -1.063 55.192 56.287 -0.054 0.000 0.846 60 K CB 1.078 33.609 32.500 0.052 0.000 1.141 60 K HN 0.011 nan 8.250 nan 0.000 0.434 61 Y N 0.409 120.741 120.300 0.053 0.000 2.153 61 Y HA 0.107 4.657 4.550 0.000 0.000 0.289 61 Y C 1.107 177.061 175.900 0.091 0.000 1.119 61 Y CA 1.104 59.233 58.100 0.048 0.000 1.116 61 Y CB 0.483 38.969 38.460 0.043 0.000 1.004 61 Y HN 0.735 nan 8.280 nan 0.000 0.501 62 G N -0.825 108.151 108.800 0.293 0.000 2.026 62 G HA2 0.503 4.463 3.960 0.001 0.000 0.208 62 G HA3 0.503 4.463 3.960 0.001 0.000 0.208 62 G C -1.813 173.329 174.900 0.403 0.000 1.640 62 G CA -0.376 44.918 45.100 0.323 0.000 0.946 62 G HN 0.441 nan 8.290 nan 0.000 0.709 63 A N 2.447 125.477 122.820 0.351 0.000 2.606 63 A HA 0.921 5.241 4.320 0.001 0.000 0.293 63 A C -0.384 177.063 177.584 -0.227 0.000 1.082 63 A CA -0.808 51.298 52.037 0.116 0.000 0.685 63 A CB 1.844 20.868 19.000 0.039 0.000 1.284 63 A HN 1.000 nan 8.150 nan 0.000 0.408 64 R N 1.518 121.562 120.500 -0.760 0.000 2.265 64 R HA 0.204 4.544 4.340 0.001 0.000 0.319 64 R C -1.077 174.968 176.300 -0.425 0.000 1.006 64 R CA -0.448 55.087 56.100 -0.942 0.000 0.880 64 R CB 0.755 30.167 30.300 -1.480 0.000 1.077 64 R HN 0.856 nan 8.270 nan 0.000 0.454 65 D N 3.577 123.812 120.400 -0.275 0.000 2.401 65 D HA -0.002 4.638 4.640 0.001 0.000 0.254 65 D C 0.811 177.021 176.300 -0.150 0.000 1.192 65 D CA 0.233 54.141 54.000 -0.154 0.000 0.885 65 D CB 1.447 42.191 40.800 -0.093 0.000 1.147 65 D HN 0.675 nan 8.370 nan 0.000 0.478 66 A N 4.646 127.396 122.820 -0.116 0.000 2.024 66 A HA -0.208 4.112 4.320 0.001 0.000 0.220 66 A C 1.583 179.129 177.584 -0.064 0.000 1.164 66 A CA 1.399 53.382 52.037 -0.089 0.000 0.643 66 A CB 0.033 18.999 19.000 -0.057 0.000 0.806 66 A HN 0.628 nan 8.150 nan 0.000 0.451 67 D N -1.117 119.251 120.400 -0.054 0.000 2.290 67 D HA -0.061 4.579 4.640 0.001 0.000 0.224 67 D C 2.260 178.538 176.300 -0.037 0.000 0.967 67 D CA 2.036 56.014 54.000 -0.037 0.000 0.893 67 D CB -0.777 40.006 40.800 -0.029 0.000 1.037 67 D HN 0.590 nan 8.370 nan 0.000 0.477 68 T N -1.370 113.158 114.554 -0.043 0.000 3.043 68 T HA -0.002 4.348 4.350 0.001 0.000 0.263 68 T C 0.909 175.588 174.700 -0.034 0.000 1.094 68 T CA 0.316 62.395 62.100 -0.035 0.000 1.127 68 T CB 0.219 69.066 68.868 -0.036 0.000 0.905 68 T HN -0.147 nan 8.240 nan 0.000 0.490 69 K N 0.386 120.744 120.400 -0.071 0.000 3.341 69 K HA -0.110 4.210 4.320 0.001 0.000 0.305 69 K C -0.223 176.334 176.600 -0.073 0.000 1.270 69 K CA 0.386 56.613 56.287 -0.100 0.000 0.897 69 K CB -2.668 29.812 32.500 -0.033 0.000 1.264 69 K HN 0.585 nan 8.250 nan 0.000 0.468 70 I N 0.721 121.267 120.570 -0.040 0.000 2.342 70 I HA 0.145 4.316 4.170 0.001 0.000 0.291 70 I C 0.662 176.836 176.117 0.096 0.000 1.010 70 I CA -0.644 60.715 61.300 0.100 0.000 1.308 70 I CB 0.416 38.428 38.000 0.020 0.000 1.400 70 I HN -0.026 nan 8.210 nan 0.000 0.488 71 W N 6.578 128.058 121.300 0.299 0.000 2.238 71 W HA 0.152 4.813 4.660 0.000 0.000 0.321 71 W C 0.547 177.196 176.519 0.217 0.000 1.293 71 W CA -0.110 57.355 57.345 0.200 0.000 1.204 71 W CB 0.450 29.966 29.460 0.092 0.000 1.167 71 W HN 0.529 nan 8.180 nan 0.000 0.553 72 N N 1.668 120.582 118.700 0.357 0.000 2.725 72 N HA 0.783 5.523 4.740 0.001 0.000 0.312 72 N C 0.587 176.229 175.510 0.221 0.000 1.295 72 N CA 0.021 53.212 53.050 0.235 0.000 0.914 72 N CB -0.115 38.450 38.487 0.130 0.000 1.177 72 N HN 0.681 nan 8.380 nan 0.000 0.601 73 G N -0.773 108.104 108.800 0.129 0.000 2.641 73 G HA2 -0.308 3.652 3.960 0.001 0.000 0.254 73 G HA3 -0.308 3.652 3.960 0.001 0.000 0.254 73 G C 0.621 175.547 174.900 0.044 0.000 1.315 73 G CA 0.524 45.667 45.100 0.072 0.000 0.907 73 G HN 0.667 nan 8.290 nan 0.000 0.572 74 M N -0.504 119.090 119.600 -0.009 0.000 2.213 74 M HA -0.081 4.400 4.480 0.001 0.000 0.263 74 M C 2.768 179.042 176.300 -0.042 0.000 1.062 74 M CA 1.824 57.099 55.300 -0.040 0.000 1.105 74 M CB -0.489 32.067 32.600 -0.074 0.000 1.385 74 M HN 0.377 nan 8.290 nan 0.000 0.417 75 V N 0.359 120.265 119.914 -0.013 0.000 2.287 75 V HA -0.215 3.905 4.120 0.001 0.000 0.248 75 V C 2.600 178.611 176.094 -0.138 0.000 1.053 75 V CA 2.255 64.480 62.300 -0.126 0.000 1.027 75 V CB -1.694 30.059 31.823 -0.117 0.000 0.646 75 V HN 0.622 nan 8.190 nan 0.000 0.447 76 G N -0.623 108.217 108.800 0.067 0.000 2.440 76 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 76 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 76 G C 1.455 176.422 174.900 0.112 0.000 1.154 76 G CA 0.890 46.096 45.100 0.176 0.000 0.767 76 G HN 0.578 nan 8.290 nan 0.000 0.552 77 E N -0.116 120.124 120.200 0.067 0.000 2.153 77 E HA -0.039 4.312 4.350 0.001 0.000 0.194 77 E C 2.526 179.103 176.600 -0.038 0.000 0.988 77 E CA 0.406 56.829 56.400 0.040 0.000 0.811 77 E CB -0.112 29.591 29.700 0.006 0.000 0.746 77 E HN 0.424 nan 8.360 nan 0.000 0.466 78 L N 0.083 121.234 121.223 -0.121 0.000 2.049 78 L HA -0.124 4.216 4.340 0.001 0.000 0.203 78 L C 2.458 179.187 176.870 -0.236 0.000 1.074 78 L CA 0.540 55.273 54.840 -0.179 0.000 0.749 78 L CB -0.355 41.560 42.059 -0.240 0.000 0.907 78 L HN 0.021 nan 8.230 nan 0.000 0.439 79 V N -0.863 118.830 119.914 -0.368 0.000 2.332 79 V HA -0.307 3.814 4.120 0.001 0.000 0.248 79 V C 1.814 177.594 176.094 -0.523 0.000 1.055 79 V CA 1.808 63.782 62.300 -0.545 0.000 1.038 79 V CB -0.693 30.620 31.823 -0.850 0.000 0.651 79 V HN 0.370 nan 8.190 nan 0.000 0.450 80 Y N 0.329 120.610 120.300 -0.031 0.000 2.461 80 Y HA 0.462 5.012 4.550 0.001 0.000 0.277 80 Y C 1.785 177.671 175.900 -0.023 0.000 1.182 80 Y CA -0.008 58.085 58.100 -0.011 0.000 1.276 80 Y CB -0.380 38.088 38.460 0.013 0.000 1.087 80 Y HN 0.319 nan 8.280 nan 0.000 0.519 81 G N 0.461 109.274 108.800 0.021 0.000 2.160 81 G HA2 -0.330 3.630 3.960 0.001 0.000 0.244 81 G HA3 -0.330 3.630 3.960 0.001 0.000 0.244 81 G C 1.093 176.001 174.900 0.014 0.000 1.022 81 G CA 0.519 45.621 45.100 0.004 0.000 0.741 81 G HN 0.471 nan 8.290 nan 0.000 0.508 82 K N -0.516 119.898 120.400 0.022 0.000 2.323 82 K HA 0.521 4.841 4.320 0.001 0.000 0.197 82 K C 1.149 177.743 176.600 -0.010 0.000 1.043 82 K CA 1.017 57.314 56.287 0.017 0.000 0.997 82 K CB 0.582 33.105 32.500 0.038 0.000 0.807 82 K HN 0.739 nan 8.250 nan 0.000 0.497 83 A N 0.667 123.467 122.820 -0.032 0.000 2.498 83 A HA 0.313 4.633 4.320 0.001 0.000 0.298 83 A C -0.693 176.844 177.584 -0.078 0.000 1.075 83 A CA -0.746 51.261 52.037 -0.051 0.000 0.714 83 A CB 1.288 20.255 19.000 -0.055 0.000 1.299 83 A HN -0.044 nan 8.150 nan 0.000 0.407 84 D N 0.060 120.406 120.400 -0.091 0.000 2.327 84 D HA 0.188 4.829 4.640 0.001 0.000 0.205 84 D C 0.128 176.340 176.300 -0.147 0.000 0.989 84 D CA 1.219 55.145 54.000 -0.124 0.000 0.873 84 D CB 0.703 41.414 40.800 -0.148 0.000 0.955 84 D HN 0.484 nan 8.370 nan 0.000 0.515 85 I N -0.454 120.038 120.570 -0.131 0.000 2.882 85 I HA 0.412 4.582 4.170 0.001 0.000 0.298 85 I C -2.064 173.994 176.117 -0.099 0.000 1.462 85 I CA -0.812 60.410 61.300 -0.129 0.000 1.000 85 I CB 2.161 40.076 38.000 -0.141 0.000 1.340 85 I HN -0.212 nan 8.210 nan 0.000 0.462 86 A N 7.697 130.460 122.820 -0.094 0.000 2.304 86 A HA 0.779 5.099 4.320 0.001 0.000 0.314 86 A C -1.089 176.480 177.584 -0.025 0.000 1.187 86 A CA -0.404 51.592 52.037 -0.069 0.000 0.810 86 A CB 0.643 19.594 19.000 -0.082 0.000 1.183 86 A HN 0.543 nan 8.150 nan 0.000 0.487 87 I N 2.664 123.215 120.570 -0.032 0.000 2.464 87 I HA 0.604 4.775 4.170 0.001 0.000 0.277 87 I C 0.244 176.347 176.117 -0.023 0.000 1.040 87 I CA 0.069 61.352 61.300 -0.029 0.000 1.153 87 I CB 1.150 39.104 38.000 -0.077 0.000 1.274 87 I HN 0.799 nan 8.210 nan 0.000 0.469 88 A N 7.654 130.495 122.820 0.036 0.000 2.540 88 A HA 0.686 5.006 4.320 0.001 0.000 0.291 88 A C -2.790 174.745 177.584 -0.082 0.000 1.083 88 A CA -0.892 51.129 52.037 -0.027 0.000 0.650 88 A CB 1.252 20.210 19.000 -0.070 0.000 1.292 88 A HN 0.343 nan 8.150 nan 0.000 0.435 89 P HA 0.270 nan 4.420 nan 0.000 0.231 89 P C -0.801 175.920 177.300 -0.964 0.000 1.756 89 P CA 0.206 62.504 63.100 -1.337 0.000 0.990 89 P CB -0.431 30.177 31.700 -1.820 0.000 1.973 90 L N 2.020 123.022 121.223 -0.367 0.000 2.264 90 L HA 0.336 4.677 4.340 0.001 0.000 0.289 90 L C 0.082 176.996 176.870 0.072 0.000 1.044 90 L CA 0.111 54.956 54.840 0.007 0.000 0.807 90 L CB 0.907 43.102 42.059 0.228 0.000 1.192 90 L HN -0.054 nan 8.230 nan 0.000 0.425 91 T N 6.382 120.971 114.554 0.058 0.000 2.851 91 T HA 0.359 4.710 4.350 0.001 0.000 0.298 91 T C 0.501 175.023 174.700 -0.296 0.000 0.977 91 T CA -0.013 62.083 62.100 -0.007 0.000 1.126 91 T CB 0.111 68.960 68.868 -0.032 0.000 0.916 91 T HN 0.407 nan 8.240 nan 0.000 0.529 92 I N 4.506 124.749 120.570 -0.546 0.000 2.436 92 I HA 0.222 4.393 4.170 0.001 0.000 0.289 92 I C 1.105 176.921 176.117 -0.500 0.000 1.083 92 I CA -0.047 60.660 61.300 -0.990 0.000 1.372 92 I CB 0.103 37.641 38.000 -0.771 0.000 1.408 92 I HN 0.720 nan 8.210 nan 0.000 0.516 93 T N 2.692 117.017 114.554 -0.382 0.000 2.883 93 T HA 0.328 4.678 4.350 0.001 0.000 0.296 93 T C 0.479 175.149 174.700 -0.051 0.000 1.117 93 T CA -0.890 61.126 62.100 -0.140 0.000 1.006 93 T CB 1.775 70.621 68.868 -0.037 0.000 1.191 93 T HN 0.346 nan 8.240 nan 0.000 0.508 94 L N 2.403 123.619 121.223 -0.013 0.000 1.989 94 L HA -0.028 4.312 4.340 0.001 0.000 0.211 94 L C 2.719 179.634 176.870 0.074 0.000 1.071 94 L CA 2.700 57.553 54.840 0.022 0.000 0.749 94 L CB -1.083 40.983 42.059 0.013 0.000 0.890 94 L HN 0.795 nan 8.230 nan 0.000 0.431 95 V N -2.259 117.724 119.914 0.114 0.000 2.469 95 V HA -0.243 3.877 4.120 0.001 0.000 0.251 95 V C 2.575 178.813 176.094 0.241 0.000 1.064 95 V CA 2.000 64.430 62.300 0.217 0.000 1.066 95 V CB -1.089 30.905 31.823 0.285 0.000 0.667 95 V HN 0.492 nan 8.190 nan 0.000 0.461 96 R N 0.285 120.889 120.500 0.173 0.000 2.075 96 R HA -0.047 4.293 4.340 0.001 0.000 0.226 96 R C 2.416 178.774 176.300 0.096 0.000 1.114 96 R CA 1.432 57.562 56.100 0.051 0.000 0.972 96 R CB -0.329 30.121 30.300 0.250 0.000 0.869 96 R HN 0.596 nan 8.270 nan 0.000 0.437 97 E N 1.246 121.571 120.200 0.208 0.000 2.265 97 E HA -0.174 4.176 4.350 0.001 0.000 0.196 97 E C 1.199 177.832 176.600 0.055 0.000 0.996 97 E CA 1.149 57.665 56.400 0.194 0.000 0.832 97 E CB 0.150 29.937 29.700 0.145 0.000 0.756 97 E HN 0.326 nan 8.360 nan 0.000 0.491 98 E N -0.813 119.409 120.200 0.037 0.000 2.274 98 E HA -0.100 4.250 4.350 0.001 0.000 0.194 98 E C 1.732 178.309 176.600 -0.038 0.000 0.996 98 E CA 1.208 57.620 56.400 0.021 0.000 0.840 98 E CB 0.380 30.121 29.700 0.069 0.000 0.772 98 E HN 0.375 nan 8.360 nan 0.000 0.491 99 V N -1.627 118.204 119.914 -0.138 0.000 3.612 99 V HA 0.274 4.395 4.120 0.001 0.000 0.268 99 V C 0.747 176.653 176.094 -0.314 0.000 1.365 99 V CA -0.310 61.837 62.300 -0.255 0.000 1.044 99 V CB -0.218 31.326 31.823 -0.464 0.000 0.820 99 V HN 0.116 nan 8.190 nan 0.000 0.444 100 I N -2.776 117.607 120.570 -0.312 0.000 3.174 100 I HA 0.735 4.906 4.170 0.001 0.000 0.313 100 I C -1.533 174.401 176.117 -0.304 0.000 1.155 100 I CA -0.818 60.266 61.300 -0.360 0.000 0.977 100 I CB 2.209 39.893 38.000 -0.526 0.000 1.248 100 I HN -0.193 nan 8.210 nan 0.000 0.453 101 D N 1.842 122.050 120.400 -0.319 0.000 2.193 101 D HA 0.582 5.223 4.640 0.001 0.000 0.249 101 D C -1.341 174.757 176.300 -0.337 0.000 1.034 101 D CA 0.290 54.171 54.000 -0.199 0.000 0.902 101 D CB 1.978 42.706 40.800 -0.119 0.000 1.182 101 D HN 0.341 nan 8.370 nan 0.000 0.436 102 F N 0.197 120.128 119.950 -0.031 0.000 2.565 102 F HA 0.216 4.743 4.527 0.001 0.000 0.313 102 F C 0.937 176.744 175.800 0.013 0.000 1.091 102 F CA -0.832 57.165 58.000 -0.006 0.000 0.915 102 F CB 1.671 40.664 39.000 -0.012 0.000 1.208 102 F HN 0.157 nan 8.300 nan 0.000 0.453 103 S N 2.027 117.878 115.700 0.252 0.000 2.634 103 S HA 0.420 4.890 4.470 0.001 0.000 0.261 103 S C -0.088 174.608 174.600 0.161 0.000 1.271 103 S CA -1.023 57.281 58.200 0.172 0.000 0.985 103 S CB 0.655 63.962 63.200 0.179 0.000 0.968 103 S HN 0.390 nan 8.310 nan 0.000 0.568 104 K N 1.842 122.307 120.400 0.109 0.000 2.276 104 K HA 0.282 4.603 4.320 0.001 0.000 0.259 104 K C -2.301 174.347 176.600 0.080 0.000 1.001 104 K CA -1.845 54.481 56.287 0.066 0.000 0.927 104 K CB -0.440 32.088 32.500 0.047 0.000 0.969 104 K HN 0.542 nan 8.250 nan 0.000 0.490 105 P HA -0.043 nan 4.420 nan 0.000 0.266 105 P C 0.081 177.408 177.300 0.046 0.000 1.195 105 P CA 0.217 63.281 63.100 -0.061 0.000 0.768 105 P CB 0.134 31.739 31.700 -0.158 0.000 0.838 106 F N 0.498 120.509 119.950 0.102 0.000 2.704 106 F HA 0.543 5.070 4.527 0.000 0.000 0.304 106 F C 0.488 176.377 175.800 0.148 0.000 1.094 106 F CA -0.502 57.582 58.000 0.140 0.000 1.275 106 F CB 0.252 39.374 39.000 0.204 0.000 1.073 106 F HN 0.098 nan 8.300 nan 0.000 0.586 107 M N 0.705 120.179 119.600 -0.210 0.000 2.365 107 M HA 0.451 4.931 4.480 0.001 0.000 0.288 107 M C -1.556 174.512 176.300 -0.388 0.000 1.152 107 M CA -0.283 54.900 55.300 -0.196 0.000 0.948 107 M CB 2.165 34.692 32.600 -0.123 0.000 1.729 107 M HN -0.087 nan 8.290 nan 0.000 0.487 108 S N 5.257 120.779 115.700 -0.298 0.000 2.509 108 S HA 0.890 5.361 4.470 0.001 0.000 0.297 108 S C -0.892 173.496 174.600 -0.355 0.000 1.118 108 S CA -0.795 57.215 58.200 -0.316 0.000 1.074 108 S CB 1.438 64.518 63.200 -0.199 0.000 1.038 108 S HN 0.581 nan 8.310 nan 0.000 0.498 109 L N -0.394 120.594 121.223 -0.391 0.000 2.910 109 L HA 1.035 5.375 4.340 0.001 0.000 0.271 109 L C -0.377 176.308 176.870 -0.308 0.000 1.056 109 L CA -0.823 53.808 54.840 -0.348 0.000 1.006 109 L CB 0.753 42.542 42.059 -0.449 0.000 1.589 109 L HN 0.802 nan 8.230 nan 0.000 0.365 110 G N -0.402 108.235 108.800 -0.272 0.000 2.601 110 G HA2 0.563 4.524 3.960 0.001 0.000 0.291 110 G HA3 0.563 4.524 3.960 0.001 0.000 0.291 110 G C -1.382 173.357 174.900 -0.269 0.000 1.456 110 G CA -0.800 44.130 45.100 -0.283 0.000 0.804 110 G HN 0.634 nan 8.290 nan 0.000 0.499 111 I N 1.487 121.843 120.570 -0.357 0.000 2.692 111 I HA 0.332 4.502 4.170 0.001 0.000 0.284 111 I C 0.949 176.938 176.117 -0.213 0.000 1.159 111 I CA 0.434 61.542 61.300 -0.320 0.000 1.423 111 I CB 1.093 38.793 38.000 -0.501 0.000 1.380 111 I HN 0.626 nan 8.210 nan 0.000 0.580 112 S N 6.343 121.958 115.700 -0.142 0.000 2.685 112 S HA 0.650 5.120 4.470 0.001 0.000 0.282 112 S C -0.853 173.706 174.600 -0.068 0.000 1.159 112 S CA -1.000 57.149 58.200 -0.086 0.000 0.833 112 S CB 2.059 65.229 63.200 -0.051 0.000 1.151 112 S HN 0.308 nan 8.310 nan 0.000 0.485 113 I N 1.884 122.431 120.570 -0.038 0.000 2.339 113 I HA 0.383 4.553 4.170 0.001 0.000 0.290 113 I C -0.286 175.834 176.117 0.004 0.000 0.994 113 I CA -0.496 60.784 61.300 -0.033 0.000 1.191 113 I CB 1.193 39.171 38.000 -0.037 0.000 1.343 113 I HN 0.845 nan 8.210 nan 0.000 0.458 114 M N 8.843 128.463 119.600 0.033 0.000 2.205 114 M HA 0.601 5.081 4.480 0.001 0.000 0.344 114 M C -0.968 175.384 176.300 0.087 0.000 1.085 114 M CA -0.433 54.924 55.300 0.095 0.000 1.001 114 M CB 1.315 34.032 32.600 0.196 0.000 1.626 114 M HN 0.590 nan 8.290 nan 0.000 0.442 115 I N 1.064 121.676 120.570 0.071 0.000 2.892 115 I HA 0.587 4.758 4.170 0.001 0.000 0.306 115 I C -1.080 175.079 176.117 0.070 0.000 1.078 115 I CA -1.167 60.168 61.300 0.059 0.000 1.032 115 I CB 1.985 40.005 38.000 0.032 0.000 1.229 115 I HN 0.682 nan 8.210 nan 0.000 0.435 116 K N 3.067 123.508 120.400 0.069 0.000 2.298 116 K HA 0.260 4.580 4.320 0.001 0.000 0.280 116 K C -0.363 176.266 176.600 0.049 0.000 1.032 116 K CA -0.427 55.898 56.287 0.065 0.000 0.958 116 K CB 0.781 33.322 32.500 0.068 0.000 0.978 116 K HN 0.583 nan 8.250 nan 0.000 0.472 117 K N 1.877 122.303 120.400 0.043 0.000 2.511 117 K HA -0.059 4.262 4.320 0.001 0.000 0.280 117 K C 0.774 177.392 176.600 0.030 0.000 1.008 117 K CA 1.269 57.577 56.287 0.035 0.000 1.050 117 K CB 0.290 32.809 32.500 0.032 0.000 0.889 117 K HN 0.974 nan 8.250 nan 0.000 0.484 118 G N 2.132 110.947 108.800 0.025 0.000 2.213 118 G HA2 -0.238 3.722 3.960 0.001 0.000 0.226 118 G HA3 -0.238 3.722 3.960 0.001 0.000 0.226 118 G C 0.183 175.095 174.900 0.021 0.000 0.992 118 G CA -0.092 45.021 45.100 0.022 0.000 0.632 118 G HN 0.580 nan 8.290 nan 0.000 0.511 119 T N 4.131 118.700 114.554 0.024 0.000 2.853 119 T HA 0.439 4.790 4.350 0.001 0.000 0.298 119 T C -1.526 173.182 174.700 0.013 0.000 0.978 119 T CA 0.263 62.377 62.100 0.022 0.000 1.152 119 T CB 1.567 70.450 68.868 0.026 0.000 0.914 119 T HN 0.247 nan 8.240 nan 0.000 0.539 120 P HA 0.264 nan 4.420 nan 0.000 0.231 120 P C -0.918 176.379 177.300 -0.004 0.000 1.756 120 P CA -0.060 63.042 63.100 0.004 0.000 0.990 120 P CB -0.251 31.452 31.700 0.005 0.000 1.973 121 I N 1.137 121.702 120.570 -0.007 0.000 2.569 121 I HA 0.231 4.401 4.170 0.001 0.000 0.290 121 I C 0.912 177.019 176.117 -0.016 0.000 1.088 121 I CA -0.506 60.782 61.300 -0.021 0.000 1.047 121 I CB 2.467 40.447 38.000 -0.034 0.000 1.237 121 I HN 0.135 nan 8.210 nan 0.000 0.421 122 E N 3.477 123.666 120.200 -0.018 0.000 2.606 122 E HA 0.166 4.517 4.350 0.001 0.000 0.224 122 E C -0.173 176.420 176.600 -0.011 0.000 0.930 122 E CA 0.137 56.531 56.400 -0.011 0.000 1.125 122 E CB 0.907 30.603 29.700 -0.007 0.000 1.123 122 E HN 0.702 nan 8.360 nan 0.000 0.522 123 S N -1.818 113.870 115.700 -0.019 0.000 2.615 123 S HA 0.590 5.060 4.470 0.001 0.000 0.269 123 S C 0.641 175.229 174.600 -0.020 0.000 1.161 123 S CA -0.332 57.864 58.200 -0.007 0.000 0.817 123 S CB 0.925 64.127 63.200 0.003 0.000 1.131 123 S HN 0.010 nan 8.310 nan 0.000 0.467 124 A N 0.453 123.290 122.820 0.029 0.000 1.969 124 A HA 0.019 4.339 4.320 0.001 0.000 0.218 124 A C 1.901 179.497 177.584 0.019 0.000 1.169 124 A CA 1.711 53.778 52.037 0.049 0.000 0.635 124 A CB -1.042 18.120 19.000 0.270 0.000 0.810 124 A HN 0.937 nan 8.150 nan 0.000 0.445 125 E N -0.032 120.183 120.200 0.024 0.000 2.077 125 E HA -0.230 4.121 4.350 0.001 0.000 0.193 125 E C 1.157 177.741 176.600 -0.028 0.000 0.989 125 E CA 1.319 57.719 56.400 -0.001 0.000 0.800 125 E CB -0.109 29.585 29.700 -0.009 0.000 0.746 125 E HN 0.546 nan 8.360 nan 0.000 0.452 126 D N 0.624 121.000 120.400 -0.039 0.000 2.097 126 D HA -0.175 4.465 4.640 0.001 0.000 0.195 126 D C 2.184 178.434 176.300 -0.083 0.000 0.989 126 D CA 0.852 54.823 54.000 -0.049 0.000 0.827 126 D CB -0.293 40.481 40.800 -0.044 0.000 0.966 126 D HN 0.258 nan 8.370 nan 0.000 0.456 127 L N 1.146 122.274 121.223 -0.157 0.000 2.012 127 L HA -0.209 4.131 4.340 0.001 0.000 0.210 127 L C 2.654 179.402 176.870 -0.203 0.000 1.073 127 L CA 1.587 56.250 54.840 -0.295 0.000 0.748 127 L CB -0.600 41.041 42.059 -0.696 0.000 0.891 127 L HN 0.088 nan 8.230 nan 0.000 0.431 128 S N -0.590 115.027 115.700 -0.140 0.000 2.419 128 S HA -0.183 4.287 4.470 0.001 0.000 0.233 128 S C 1.693 176.289 174.600 -0.007 0.000 1.016 128 S CA 0.883 59.078 58.200 -0.010 0.000 0.974 128 S CB -0.306 62.923 63.200 0.047 0.000 0.786 128 S HN 0.396 nan 8.310 nan 0.000 0.492 129 K N 1.099 121.485 120.400 -0.024 0.000 2.437 129 K HA 0.155 4.475 4.320 0.001 0.000 0.198 129 K C 0.265 176.852 176.600 -0.022 0.000 1.024 129 K CA -0.010 56.267 56.287 -0.017 0.000 1.148 129 K CB 0.151 32.642 32.500 -0.015 0.000 0.860 129 K HN 0.709 nan 8.250 nan 0.000 0.515 130 Q N -1.915 117.865 119.800 -0.033 0.000 2.693 130 Q HA 0.283 4.624 4.340 0.001 0.000 0.306 130 Q C 0.297 176.264 176.000 -0.055 0.000 0.969 130 Q CA -0.843 54.942 55.803 -0.031 0.000 0.757 130 Q CB 1.053 29.779 28.738 -0.020 0.000 1.494 130 Q HN -0.033 nan 8.270 nan 0.000 0.459 131 T N -5.139 109.390 114.554 -0.041 0.000 3.028 131 T HA 0.220 4.571 4.350 0.001 0.000 0.262 131 T C 0.882 175.576 174.700 -0.011 0.000 0.916 131 T CA 0.156 62.219 62.100 -0.061 0.000 0.873 131 T CB -0.089 68.756 68.868 -0.039 0.000 1.232 131 T HN 0.508 nan 8.240 nan 0.000 0.529 132 E N 1.068 121.273 120.200 0.008 0.000 2.204 132 E HA 0.063 4.413 4.350 0.001 0.000 0.195 132 E C 0.089 176.717 176.600 0.047 0.000 0.990 132 E CA 0.674 57.089 56.400 0.026 0.000 0.821 132 E CB -0.005 29.708 29.700 0.022 0.000 0.750 132 E HN 0.630 nan 8.360 nan 0.000 0.477 133 I N 1.588 122.189 120.570 0.051 0.000 2.291 133 I HA 0.163 4.334 4.170 0.001 0.000 0.290 133 I C 0.222 176.421 176.117 0.136 0.000 1.050 133 I CA -0.593 60.760 61.300 0.088 0.000 1.245 133 I CB 1.286 39.326 38.000 0.067 0.000 1.405 133 I HN -0.110 nan 8.210 nan 0.000 0.478 134 A N 7.241 130.157 122.820 0.161 0.000 2.332 134 A HA 0.616 4.937 4.320 0.001 0.000 0.258 134 A C -0.814 176.867 177.584 0.161 0.000 1.087 134 A CA 0.087 52.233 52.037 0.182 0.000 0.802 134 A CB 0.328 19.482 19.000 0.257 0.000 1.042 134 A HN 0.712 nan 8.150 nan 0.000 0.489 135 Y N -1.876 118.482 120.300 0.096 0.000 2.552 135 Y HA 0.748 5.298 4.550 0.000 0.000 0.337 135 Y C 0.011 175.912 175.900 0.003 0.000 1.094 135 Y CA -0.503 57.495 58.100 -0.170 0.000 1.028 135 Y CB 0.778 39.143 38.460 -0.157 0.000 1.321 135 Y HN 1.073 nan 8.280 nan 0.000 0.456 136 G N 0.133 109.012 108.800 0.133 0.000 2.782 136 G HA2 0.677 4.637 3.960 0.001 0.000 0.304 136 G HA3 0.677 4.637 3.960 0.001 0.000 0.304 136 G C -1.234 173.848 174.900 0.304 0.000 1.315 136 G CA -0.408 44.748 45.100 0.092 0.000 0.791 136 G HN 1.226 nan 8.290 nan 0.000 0.519 137 T N -2.829 111.977 114.554 0.420 0.000 2.778 137 T HA 0.643 4.994 4.350 0.001 0.000 0.293 137 T C -1.058 174.040 174.700 0.664 0.000 1.144 137 T CA -0.637 61.742 62.100 0.466 0.000 1.010 137 T CB 1.463 70.554 68.868 0.371 0.000 1.325 137 T HN 1.095 nan 8.240 nan 0.000 0.515 138 L N 1.723 123.232 121.223 0.478 0.000 2.380 138 L HA 0.452 4.792 4.340 0.001 0.000 0.273 138 L C -0.060 177.003 176.870 0.322 0.000 1.138 138 L CA 0.061 55.163 54.840 0.437 0.000 0.832 138 L CB 0.114 42.376 42.059 0.338 0.000 1.124 138 L HN 0.673 nan 8.230 nan 0.000 0.454 139 D N 2.512 123.076 120.400 0.273 0.000 2.341 139 D HA 0.141 4.781 4.640 0.001 0.000 0.245 139 D C 0.387 176.772 176.300 0.141 0.000 1.106 139 D CA 0.609 54.694 54.000 0.141 0.000 0.905 139 D CB 1.245 42.108 40.800 0.105 0.000 1.202 139 D HN 0.778 nan 8.370 nan 0.000 0.426 140 S N 0.044 115.797 115.700 0.089 0.000 3.561 140 S HA -0.130 4.340 4.470 0.001 0.000 0.318 140 S C 0.427 175.134 174.600 0.179 0.000 1.181 140 S CA 0.715 58.987 58.200 0.119 0.000 0.916 140 S CB -1.348 61.929 63.200 0.129 0.000 0.966 140 S HN 0.733 nan 8.310 nan 0.000 0.550 141 G N 0.591 109.478 108.800 0.146 0.000 2.685 141 G HA2 0.628 4.588 3.960 0.001 0.000 0.298 141 G HA3 0.628 4.588 3.960 0.001 0.000 0.298 141 G C 0.660 175.603 174.900 0.072 0.000 1.277 141 G CA 0.039 45.204 45.100 0.107 0.000 0.986 141 G HN 0.650 nan 8.290 nan 0.000 0.487 142 S N -1.109 114.603 115.700 0.020 0.000 2.428 142 S HA -0.100 4.370 4.470 0.001 0.000 0.230 142 S C 1.998 176.619 174.600 0.035 0.000 1.014 142 S CA 1.880 60.092 58.200 0.020 0.000 0.957 142 S CB -0.364 62.820 63.200 -0.026 0.000 0.784 142 S HN 0.441 nan 8.310 nan 0.000 0.499 143 T N 2.184 116.759 114.554 0.035 0.000 2.777 143 T HA -0.006 4.344 4.350 0.001 0.000 0.266 143 T C 1.739 176.622 174.700 0.304 0.000 1.040 143 T CA 1.489 63.651 62.100 0.104 0.000 1.141 143 T CB -0.263 68.650 68.868 0.075 0.000 0.868 143 T HN 0.541 nan 8.240 nan 0.000 0.444 144 K N 0.761 121.312 120.400 0.252 0.000 2.057 144 K HA -0.135 4.185 4.320 0.001 0.000 0.207 144 K C 2.219 178.842 176.600 0.038 0.000 1.049 144 K CA 1.157 57.607 56.287 0.273 0.000 0.931 144 K CB 0.053 32.661 32.500 0.180 0.000 0.714 144 K HN 0.130 nan 8.250 nan 0.000 0.440 145 E N 0.304 120.501 120.200 -0.005 0.000 2.077 145 E HA -0.201 4.149 4.350 0.001 0.000 0.193 145 E C 1.752 178.262 176.600 -0.151 0.000 0.989 145 E CA 0.924 57.257 56.400 -0.112 0.000 0.800 145 E CB -0.418 29.265 29.700 -0.029 0.000 0.746 145 E HN 0.351 nan 8.360 nan 0.000 0.452 146 F N 0.876 120.708 119.950 -0.195 0.000 2.065 146 F HA -0.257 4.270 4.527 0.001 0.000 0.298 146 F C 2.086 177.669 175.800 -0.360 0.000 1.112 146 F CA 1.476 59.298 58.000 -0.297 0.000 1.212 146 F CB -0.475 38.281 39.000 -0.408 0.000 0.975 146 F HN -0.094 nan 8.300 nan 0.000 0.476 147 F N 0.521 120.350 119.950 -0.202 0.000 2.216 147 F HA -0.088 4.439 4.527 0.001 0.000 0.300 147 F C 2.711 178.088 175.800 -0.705 0.000 1.085 147 F CA 1.732 59.578 58.000 -0.256 0.000 1.326 147 F CB -0.736 38.373 39.000 0.181 0.000 1.027 147 F HN -0.072 nan 8.300 nan 0.000 0.497 148 R N 0.517 120.406 120.500 -1.018 0.000 2.115 148 R HA -0.061 4.279 4.340 0.001 0.000 0.226 148 R C 1.910 177.809 176.300 -0.669 0.000 1.100 148 R CA 1.173 56.355 56.100 -1.529 0.000 0.980 148 R CB -0.007 29.536 30.300 -1.261 0.000 0.875 148 R HN 0.193 nan 8.270 nan 0.000 0.445 149 R N -0.432 119.780 120.500 -0.480 0.000 2.290 149 R HA 0.134 4.474 4.340 0.001 0.000 0.197 149 R C 0.691 176.807 176.300 -0.306 0.000 0.913 149 R CA 0.014 55.927 56.100 -0.312 0.000 1.040 149 R CB 0.429 30.584 30.300 -0.242 0.000 0.992 149 R HN -0.041 nan 8.270 nan 0.000 0.500 150 S N 0.973 116.407 115.700 -0.443 0.000 2.549 150 S HA 0.063 4.534 4.470 0.001 0.000 0.279 150 S C 0.756 175.268 174.600 -0.146 0.000 1.321 150 S CA -0.207 57.757 58.200 -0.395 0.000 1.054 150 S CB 0.609 63.414 63.200 -0.659 0.000 0.899 150 S HN 0.026 nan 8.310 nan 0.000 0.497 151 K N 3.695 124.039 120.400 -0.093 0.000 2.373 151 K HA 0.310 4.630 4.320 0.001 0.000 0.202 151 K C 0.034 176.621 176.600 -0.020 0.000 1.025 151 K CA -0.027 56.241 56.287 -0.033 0.000 1.115 151 K CB -0.014 32.466 32.500 -0.033 0.000 0.858 151 K HN 0.632 nan 8.250 nan 0.000 0.525 152 I N 1.309 121.863 120.570 -0.027 0.000 2.556 152 I HA -0.064 4.107 4.170 0.001 0.000 0.284 152 I C 1.749 177.818 176.117 -0.081 0.000 1.114 152 I CA -0.246 61.001 61.300 -0.089 0.000 1.418 152 I CB 1.168 39.050 38.000 -0.196 0.000 1.394 152 I HN 0.044 nan 8.210 nan 0.000 0.552 153 A N 6.640 129.405 122.820 -0.091 0.000 1.870 153 A HA -0.196 4.124 4.320 0.001 0.000 0.219 153 A C 2.168 179.738 177.584 -0.023 0.000 1.224 153 A CA 2.387 54.397 52.037 -0.044 0.000 0.650 153 A CB -0.962 18.005 19.000 -0.055 0.000 0.836 153 A HN 0.633 nan 8.150 nan 0.000 0.454 154 V N -0.956 118.880 119.914 -0.129 0.000 2.287 154 V HA -0.272 3.848 4.120 0.001 0.000 0.248 154 V C 2.412 178.622 176.094 0.193 0.000 1.053 154 V CA 2.320 64.588 62.300 -0.054 0.000 1.027 154 V CB -1.126 30.581 31.823 -0.194 0.000 0.646 154 V HN 0.545 nan 8.190 nan 0.000 0.447 155 F N 0.244 120.324 119.950 0.215 0.000 2.234 155 F HA -0.077 4.451 4.527 0.001 0.000 0.299 155 F C 2.373 178.405 175.800 0.387 0.000 1.087 155 F CA 0.984 59.206 58.000 0.371 0.000 1.340 155 F CB -1.091 38.003 39.000 0.157 0.000 1.031 155 F HN 0.246 nan 8.300 nan 0.000 0.500 156 D N 0.773 121.400 120.400 0.379 0.000 2.117 156 D HA -0.201 4.440 4.640 0.001 0.000 0.197 156 D C 2.223 178.737 176.300 0.356 0.000 0.987 156 D CA 1.147 55.341 54.000 0.324 0.000 0.829 156 D CB -0.043 40.863 40.800 0.178 0.000 0.961 156 D HN 0.273 nan 8.370 nan 0.000 0.460 157 K N -0.243 120.327 120.400 0.283 0.000 2.025 157 K HA -0.109 4.211 4.320 0.001 0.000 0.207 157 K C 2.467 179.255 176.600 0.314 0.000 1.049 157 K CA 0.892 57.323 56.287 0.241 0.000 0.933 157 K CB -0.050 32.551 32.500 0.168 0.000 0.714 157 K HN 0.124 nan 8.250 nan 0.000 0.438 158 M N -0.215 119.629 119.600 0.407 0.000 2.108 158 M HA -0.214 4.266 4.480 0.001 0.000 0.261 158 M C 2.091 178.662 176.300 0.453 0.000 1.066 158 M CA 1.675 57.259 55.300 0.473 0.000 1.107 158 M CB -0.477 32.397 32.600 0.456 0.000 1.356 158 M HN 0.435 nan 8.290 nan 0.000 0.406 159 W N 1.143 122.623 121.300 0.301 0.000 2.355 159 W HA -0.196 4.465 4.660 0.001 0.000 0.309 159 W C 1.706 178.331 176.519 0.176 0.000 1.206 159 W CA 1.767 59.257 57.345 0.242 0.000 1.284 159 W CB -0.399 29.237 29.460 0.294 0.000 1.145 159 W HN 0.147 nan 8.180 nan 0.000 0.502 160 T N 0.382 114.957 114.554 0.034 0.000 2.803 160 T HA -0.318 4.033 4.350 0.001 0.000 0.269 160 T C 1.288 175.894 174.700 -0.156 0.000 1.052 160 T CA 2.057 64.084 62.100 -0.123 0.000 1.136 160 T CB -0.781 68.123 68.868 0.059 0.000 0.864 160 T HN 0.454 nan 8.240 nan 0.000 0.467 161 Y N 1.226 121.442 120.300 -0.140 0.000 2.184 161 Y HA 0.019 4.569 4.550 0.000 0.000 0.290 161 Y C 2.283 177.998 175.900 -0.308 0.000 1.129 161 Y CA 1.121 59.111 58.100 -0.183 0.000 1.144 161 Y CB -0.345 38.038 38.460 -0.127 0.000 0.995 161 Y HN 0.068 nan 8.280 nan 0.000 0.513 162 M N 1.020 120.225 119.600 -0.657 0.000 2.117 162 M HA -0.188 4.293 4.480 0.001 0.000 0.262 162 M C 2.350 178.249 176.300 -0.668 0.000 1.065 162 M CA 2.223 57.023 55.300 -0.833 0.000 1.114 162 M CB -0.482 31.872 32.600 -0.410 0.000 1.361 162 M HN 0.373 nan 8.290 nan 0.000 0.408 163 R N -0.361 119.720 120.500 -0.698 0.000 2.193 163 R HA -0.040 4.300 4.340 0.001 0.000 0.229 163 R C 1.326 177.425 176.300 -0.335 0.000 1.110 163 R CA 1.755 57.507 56.100 -0.580 0.000 0.988 163 R CB -0.435 29.232 30.300 -1.056 0.000 0.871 163 R HN 0.175 nan 8.270 nan 0.000 0.458 164 S N 0.298 115.766 115.700 -0.387 0.000 2.505 164 S HA 0.314 4.785 4.470 0.001 0.000 0.216 164 S C 0.665 175.089 174.600 -0.294 0.000 1.018 164 S CA -0.052 57.986 58.200 -0.270 0.000 0.911 164 S CB 0.776 63.850 63.200 -0.211 0.000 0.818 164 S HN 0.536 nan 8.310 nan 0.000 0.497 165 A N 1.925 124.452 122.820 -0.488 0.000 2.586 165 A HA 0.327 4.648 4.320 0.001 0.000 0.231 165 A C 0.230 177.653 177.584 -0.269 0.000 1.055 165 A CA 0.531 52.278 52.037 -0.484 0.000 0.756 165 A CB 0.013 18.533 19.000 -0.801 0.000 0.988 165 A HN 0.251 nan 8.150 nan 0.000 0.509 166 E N 1.442 121.532 120.200 -0.183 0.000 2.307 166 E HA 0.566 4.917 4.350 0.001 0.000 0.280 166 E C -2.566 173.983 176.600 -0.084 0.000 0.900 166 E CA -1.196 55.136 56.400 -0.114 0.000 0.790 166 E CB 0.703 30.352 29.700 -0.084 0.000 1.261 166 E HN 0.605 nan 8.360 nan 0.000 0.405 167 P HA 0.152 nan 4.420 nan 0.000 0.270 167 P C -0.704 176.529 177.300 -0.113 0.000 1.227 167 P CA -0.481 62.572 63.100 -0.079 0.000 0.788 167 P CB 0.584 32.242 31.700 -0.071 0.000 0.926 168 S N -0.030 115.620 115.700 -0.084 0.000 2.552 168 S HA 0.051 4.521 4.470 0.001 0.000 0.289 168 S C 0.997 175.502 174.600 -0.158 0.000 1.304 168 S CA -0.335 57.813 58.200 -0.087 0.000 1.063 168 S CB -0.028 63.202 63.200 0.050 0.000 0.848 168 S HN 0.328 nan 8.310 nan 0.000 0.499 169 V N 3.251 122.958 119.914 -0.345 0.000 3.647 169 V HA 0.428 4.548 4.120 0.001 0.000 0.279 169 V C 0.164 176.133 176.094 -0.207 0.000 1.314 169 V CA -0.184 61.957 62.300 -0.264 0.000 1.125 169 V CB -1.216 30.401 31.823 -0.344 0.000 0.907 169 V HN 0.620 nan 8.190 nan 0.000 0.434 170 F N 1.739 121.744 119.950 0.093 0.000 2.371 170 F HA 0.680 5.208 4.527 0.001 0.000 0.329 170 F C 0.350 176.218 175.800 0.114 0.000 1.107 170 F CA -0.695 57.395 58.000 0.151 0.000 1.137 170 F CB 1.479 40.551 39.000 0.121 0.000 1.214 170 F HN 0.045 nan 8.300 nan 0.000 0.536 171 V N 0.331 120.466 119.914 0.369 0.000 2.914 171 V HA 0.572 4.693 4.120 0.001 0.000 0.314 171 V C 0.500 176.720 176.094 0.211 0.000 1.084 171 V CA -1.108 61.312 62.300 0.200 0.000 0.963 171 V CB 1.932 33.807 31.823 0.088 0.000 1.025 171 V HN 0.835 nan 8.190 nan 0.000 0.432 172 R N 1.119 121.700 120.500 0.134 0.000 2.119 172 R HA 0.147 4.487 4.340 0.001 0.000 0.222 172 R C 0.716 177.105 176.300 0.148 0.000 1.088 172 R CA 1.500 57.676 56.100 0.126 0.000 0.984 172 R CB 0.108 30.455 30.300 0.078 0.000 0.884 172 R HN 1.041 nan 8.270 nan 0.000 0.447 173 T N -4.129 110.510 114.554 0.142 0.000 2.883 173 T HA 0.128 4.478 4.350 0.001 0.000 0.301 173 T C 0.876 175.689 174.700 0.189 0.000 1.158 173 T CA -0.276 61.924 62.100 0.168 0.000 1.007 173 T CB 1.633 70.566 68.868 0.107 0.000 1.186 173 T HN 0.118 nan 8.240 nan 0.000 0.499 174 T N -0.723 113.989 114.554 0.263 0.000 2.867 174 T HA -0.013 4.337 4.350 0.001 0.000 0.268 174 T C 2.308 177.093 174.700 0.143 0.000 1.057 174 T CA 1.227 63.528 62.100 0.334 0.000 1.136 174 T CB -0.889 68.211 68.868 0.386 0.000 0.874 174 T HN 0.942 nan 8.240 nan 0.000 0.466 175 A N 1.689 124.574 122.820 0.109 0.000 1.908 175 A HA -0.122 4.198 4.320 0.001 0.000 0.218 175 A C 2.344 179.919 177.584 -0.015 0.000 1.181 175 A CA 1.869 53.940 52.037 0.057 0.000 0.627 175 A CB -0.879 18.155 19.000 0.057 0.000 0.818 175 A HN 0.719 nan 8.150 nan 0.000 0.445 176 E N -0.610 119.567 120.200 -0.037 0.000 2.106 176 E HA -0.097 4.254 4.350 0.001 0.000 0.192 176 E C 2.053 178.518 176.600 -0.224 0.000 0.984 176 E CA 0.934 57.279 56.400 -0.093 0.000 0.806 176 E CB -0.370 29.296 29.700 -0.056 0.000 0.750 176 E HN 0.524 nan 8.360 nan 0.000 0.458 177 G N 0.543 109.096 108.800 -0.412 0.000 2.404 177 G HA2 -0.209 3.751 3.960 0.001 0.000 0.215 177 G HA3 -0.209 3.751 3.960 0.001 0.000 0.215 177 G C 1.649 176.189 174.900 -0.600 0.000 1.174 177 G CA 0.816 45.315 45.100 -1.001 0.000 0.780 177 G HN 0.216 nan 8.290 nan 0.000 0.537 178 V N 1.585 121.323 119.914 -0.294 0.000 2.343 178 V HA -0.128 3.993 4.120 0.001 0.000 0.247 178 V C 3.324 179.409 176.094 -0.015 0.000 1.051 178 V CA 2.004 64.289 62.300 -0.024 0.000 1.036 178 V CB -0.787 31.084 31.823 0.079 0.000 0.654 178 V HN 0.472 nan 8.190 nan 0.000 0.451 179 A N -0.050 122.739 122.820 -0.051 0.000 1.902 179 A HA -0.261 4.059 4.320 0.001 0.000 0.217 179 A C 2.388 179.942 177.584 -0.050 0.000 1.181 179 A CA 2.071 54.087 52.037 -0.036 0.000 0.623 179 A CB -0.563 18.410 19.000 -0.044 0.000 0.818 179 A HN 0.490 nan 8.150 nan 0.000 0.443 180 R N -0.463 119.969 120.500 -0.114 0.000 2.081 180 R HA -0.100 4.240 4.340 0.001 0.000 0.235 180 R C 1.937 178.250 176.300 0.022 0.000 1.131 180 R CA 1.729 57.731 56.100 -0.164 0.000 0.960 180 R CB -0.420 29.602 30.300 -0.464 0.000 0.856 180 R HN 0.306 nan 8.270 nan 0.000 0.436 181 V N 0.851 120.868 119.914 0.173 0.000 2.261 181 V HA -0.252 3.868 4.120 0.001 0.000 0.246 181 V C 2.346 178.518 176.094 0.130 0.000 1.047 181 V CA 2.077 64.528 62.300 0.252 0.000 1.015 181 V CB -0.507 31.448 31.823 0.219 0.000 0.642 181 V HN 0.383 nan 8.190 nan 0.000 0.446 182 R N -0.109 120.440 120.500 0.080 0.000 2.152 182 R HA -0.152 4.188 4.340 0.001 0.000 0.232 182 R C 2.006 178.330 176.300 0.040 0.000 1.117 182 R CA 1.165 57.298 56.100 0.055 0.000 0.981 182 R CB -0.138 30.186 30.300 0.039 0.000 0.870 182 R HN 0.365 nan 8.270 nan 0.000 0.451 183 K N -0.664 119.752 120.400 0.027 0.000 2.367 183 K HA 0.054 4.374 4.320 0.001 0.000 0.194 183 K C 1.341 177.953 176.600 0.019 0.000 1.027 183 K CA 0.454 56.749 56.287 0.013 0.000 1.075 183 K CB 0.757 33.250 32.500 -0.012 0.000 0.845 183 K HN 0.065 nan 8.250 nan 0.000 0.529 184 S N 0.749 116.477 115.700 0.046 0.000 2.631 184 S HA 0.065 4.535 4.470 0.001 0.000 0.217 184 S C 0.164 174.804 174.600 0.066 0.000 0.958 184 S CA -0.342 57.896 58.200 0.063 0.000 0.920 184 S CB -0.442 62.838 63.200 0.133 0.000 0.776 184 S HN 0.204 nan 8.310 nan 0.000 0.517 185 K N 0.617 121.049 120.400 0.054 0.000 3.035 185 K HA -0.202 4.118 4.320 0.001 0.000 0.262 185 K C 0.884 177.517 176.600 0.055 0.000 1.024 185 K CA 0.355 56.670 56.287 0.047 0.000 0.748 185 K CB -2.283 30.238 32.500 0.035 0.000 1.247 185 K HN 1.008 nan 8.250 nan 0.000 0.482 186 G N -0.128 108.715 108.800 0.072 0.000 2.157 186 G HA2 -0.296 3.664 3.960 0.001 0.000 0.248 186 G HA3 -0.296 3.664 3.960 0.001 0.000 0.248 186 G C 0.507 175.457 174.900 0.082 0.000 0.979 186 G CA 0.462 45.604 45.100 0.071 0.000 0.650 186 G HN 0.202 nan 8.290 nan 0.000 0.529 187 K N -0.750 119.713 120.400 0.106 0.000 2.387 187 K HA 0.313 4.633 4.320 0.001 0.000 0.198 187 K C -0.248 176.474 176.600 0.203 0.000 1.022 187 K CA -0.231 56.127 56.287 0.120 0.000 1.128 187 K CB 0.281 32.839 32.500 0.096 0.000 0.853 187 K HN 0.569 nan 8.250 nan 0.000 0.523 188 Y N 0.156 120.496 120.300 0.066 0.000 2.396 188 Y HA 0.490 5.041 4.550 0.001 0.000 0.332 188 Y C -1.463 174.513 175.900 0.127 0.000 1.034 188 Y CA -1.455 56.699 58.100 0.091 0.000 1.057 188 Y CB 1.477 39.970 38.460 0.055 0.000 1.220 188 Y HN -0.024 nan 8.280 nan 0.000 0.440 189 A N 5.663 128.210 122.820 -0.454 0.000 2.337 189 A HA 0.706 5.026 4.320 0.001 0.000 0.329 189 A C -2.127 175.200 177.584 -0.428 0.000 1.146 189 A CA -0.504 51.372 52.037 -0.268 0.000 0.800 189 A CB 0.659 19.591 19.000 -0.112 0.000 1.220 189 A HN 0.608 nan 8.150 nan 0.000 0.472 190 F N 2.353 122.130 119.950 -0.289 0.000 2.444 190 F HA 0.591 5.118 4.527 0.001 0.000 0.342 190 F C -0.806 174.984 175.800 -0.016 0.000 1.121 190 F CA -1.422 56.500 58.000 -0.131 0.000 0.997 190 F CB 1.287 40.331 39.000 0.074 0.000 1.130 190 F HN 0.412 nan 8.300 nan 0.000 0.454 191 L N 7.886 128.921 121.223 -0.314 0.000 2.261 191 L HA 0.517 4.858 4.340 0.001 0.000 0.289 191 L C -0.493 176.019 176.870 -0.596 0.000 1.059 191 L CA -0.281 54.382 54.840 -0.297 0.000 0.816 191 L CB 0.584 42.601 42.059 -0.070 0.000 1.191 191 L HN 0.652 nan 8.230 nan 0.000 0.431 192 L N -0.042 120.909 121.223 -0.453 0.000 2.491 192 L HA 0.630 4.971 4.340 0.001 0.000 0.254 192 L C -0.799 175.969 176.870 -0.169 0.000 1.048 192 L CA -1.099 53.510 54.840 -0.385 0.000 0.855 192 L CB 1.845 43.638 42.059 -0.443 0.000 1.466 192 L HN 0.301 nan 8.230 nan 0.000 0.409 193 E N 0.703 120.841 120.200 -0.103 0.000 2.384 193 E HA 0.053 4.403 4.350 0.001 0.000 0.266 193 E C 0.973 177.574 176.600 0.002 0.000 1.012 193 E CA 0.519 56.878 56.400 -0.069 0.000 0.901 193 E CB 1.281 30.965 29.700 -0.028 0.000 0.967 193 E HN 0.765 nan 8.360 nan 0.000 0.435 194 S N 1.864 117.543 115.700 -0.036 0.000 2.392 194 S HA -0.295 4.176 4.470 0.001 0.000 0.232 194 S C 1.962 176.627 174.600 0.108 0.000 1.041 194 S CA 1.973 60.180 58.200 0.012 0.000 1.026 194 S CB -0.938 62.234 63.200 -0.046 0.000 0.845 194 S HN 0.744 nan 8.310 nan 0.000 0.465 195 T N 0.728 115.354 114.554 0.120 0.000 2.652 195 T HA -0.099 4.251 4.350 0.001 0.000 0.267 195 T C 1.901 176.920 174.700 0.532 0.000 1.039 195 T CA 1.623 63.895 62.100 0.285 0.000 1.153 195 T CB -0.573 68.518 68.868 0.372 0.000 0.863 195 T HN 0.228 nan 8.240 nan 0.000 0.428 196 M N 1.857 121.709 119.600 0.420 0.000 2.132 196 M HA 0.023 4.503 4.480 0.001 0.000 0.263 196 M C 2.382 178.896 176.300 0.356 0.000 1.065 196 M CA 1.097 56.635 55.300 0.396 0.000 1.122 196 M CB -1.703 31.080 32.600 0.305 0.000 1.365 196 M HN 0.323 nan 8.290 nan 0.000 0.411 197 N N 1.000 119.858 118.700 0.263 0.000 2.069 197 N HA -0.180 4.560 4.740 0.001 0.000 0.191 197 N C 1.492 177.142 175.510 0.233 0.000 1.031 197 N CA 1.616 54.793 53.050 0.211 0.000 0.852 197 N CB -0.080 38.487 38.487 0.133 0.000 1.018 197 N HN 0.476 nan 8.380 nan 0.000 0.423 198 E N -1.292 119.079 120.200 0.285 0.000 2.150 198 E HA -0.195 4.155 4.350 0.001 0.000 0.193 198 E C 1.645 178.469 176.600 0.374 0.000 0.985 198 E CA 0.724 57.319 56.400 0.326 0.000 0.814 198 E CB -0.219 29.691 29.700 0.351 0.000 0.752 198 E HN 0.467 nan 8.360 nan 0.000 0.466 199 Y N 1.502 121.986 120.300 0.307 0.000 2.133 199 Y HA -0.192 4.358 4.550 0.001 0.000 0.287 199 Y C 1.998 177.897 175.900 -0.003 0.000 1.134 199 Y CA 1.246 59.350 58.100 0.007 0.000 1.133 199 Y CB -0.069 38.236 38.460 -0.259 0.000 0.987 199 Y HN -0.061 nan 8.280 nan 0.000 0.502 200 I N 0.941 121.547 120.570 0.060 0.000 2.454 200 I HA -0.268 3.903 4.170 0.001 0.000 0.254 200 I C 2.301 178.393 176.117 -0.041 0.000 1.156 200 I CA 1.677 62.964 61.300 -0.020 0.000 1.433 200 I CB -1.341 36.744 38.000 0.141 0.000 1.082 200 I HN 0.448 nan 8.210 nan 0.000 0.432 201 E N 0.607 120.825 120.200 0.029 0.000 2.338 201 E HA -0.189 4.161 4.350 0.001 0.000 0.197 201 E C 1.237 177.844 176.600 0.011 0.000 1.007 201 E CA 0.719 57.147 56.400 0.047 0.000 0.849 201 E CB 0.280 30.041 29.700 0.103 0.000 0.774 201 E HN 0.426 nan 8.360 nan 0.000 0.506 202 Q N 0.346 120.110 119.800 -0.061 0.000 2.188 202 Q HA 0.166 4.506 4.340 0.001 0.000 0.212 202 Q C -0.328 175.568 176.000 -0.174 0.000 0.846 202 Q CA 0.074 55.833 55.803 -0.073 0.000 0.989 202 Q CB 0.857 29.567 28.738 -0.047 0.000 1.114 202 Q HN 0.026 nan 8.270 nan 0.000 0.488 203 R N 0.740 121.125 120.500 -0.190 0.000 2.670 203 R HA 0.416 4.756 4.340 0.001 0.000 0.289 203 R C -0.045 176.208 176.300 -0.078 0.000 0.965 203 R CA -0.643 55.348 56.100 -0.183 0.000 0.899 203 R CB 1.757 31.893 30.300 -0.273 0.000 1.173 203 R HN -0.001 nan 8.270 nan 0.000 0.456 204 K N 2.706 123.076 120.400 -0.051 0.000 2.380 204 K HA 0.064 4.385 4.320 0.001 0.000 0.267 204 K C -1.413 175.181 176.600 -0.010 0.000 0.990 204 K CA -0.958 55.317 56.287 -0.019 0.000 0.946 204 K CB 0.459 32.954 32.500 -0.010 0.000 0.937 204 K HN 0.309 nan 8.250 nan 0.000 0.491 205 P HA 0.069 nan 4.420 nan 0.000 0.259 205 P C -0.713 176.592 177.300 0.008 0.000 1.480 205 P CA -0.033 63.071 63.100 0.006 0.000 0.842 205 P CB -0.544 31.163 31.700 0.012 0.000 1.513 206 c N 1.021 119.623 118.600 0.003 0.000 4.028 206 c HA -0.129 4.441 4.570 0.001 0.000 0.300 206 c C 1.144 175.247 174.090 0.020 0.000 1.399 206 c CA 1.009 57.343 56.329 0.009 0.000 2.051 206 c CB -3.131 39.385 42.510 0.009 0.000 1.318 206 c HN 0.519 nan 8.230 nan 0.000 0.696 207 D N -0.510 119.905 120.400 0.026 0.000 2.395 207 D HA 0.173 4.813 4.640 0.001 0.000 0.213 207 D C 0.599 176.925 176.300 0.044 0.000 1.110 207 D CA 0.784 54.803 54.000 0.032 0.000 0.835 207 D CB 0.044 40.863 40.800 0.031 0.000 0.965 207 D HN 0.708 nan 8.370 nan 0.000 0.505 208 T N -1.813 112.770 114.554 0.049 0.000 2.930 208 T HA 0.745 5.096 4.350 0.001 0.000 0.290 208 T C -0.038 174.700 174.700 0.063 0.000 1.052 208 T CA -0.969 61.170 62.100 0.065 0.000 1.017 208 T CB 2.278 71.198 68.868 0.086 0.000 1.137 208 T HN 0.237 nan 8.240 nan 0.000 0.511 209 M N -0.280 119.361 119.600 0.069 0.000 2.534 209 M HA 0.562 5.042 4.480 0.001 0.000 0.280 209 M C -1.454 174.886 176.300 0.067 0.000 1.217 209 M CA -1.087 54.253 55.300 0.066 0.000 0.893 209 M CB 2.283 34.914 32.600 0.051 0.000 1.730 209 M HN 0.725 nan 8.290 nan 0.000 0.483 210 K N 2.061 122.502 120.400 0.068 0.000 2.258 210 K HA 0.595 4.915 4.320 0.001 0.000 0.284 210 K C -1.759 174.863 176.600 0.036 0.000 1.051 210 K CA -0.565 55.755 56.287 0.056 0.000 0.923 210 K CB 1.543 34.082 32.500 0.066 0.000 1.046 210 K HN 0.660 nan 8.250 nan 0.000 0.474 211 V N 4.822 124.750 119.914 0.022 0.000 2.555 211 V HA 0.722 4.842 4.120 0.001 0.000 0.302 211 V C 0.001 176.098 176.094 0.004 0.000 1.038 211 V CA 0.949 63.256 62.300 0.012 0.000 0.887 211 V CB 0.711 32.539 31.823 0.008 0.000 0.991 211 V HN 1.182 nan 8.190 nan 0.000 0.434 212 G N 4.361 113.163 108.800 0.003 0.000 2.741 212 G HA2 0.153 4.113 3.960 0.001 0.000 0.222 212 G HA3 0.153 4.113 3.960 0.001 0.000 0.222 212 G C 0.224 175.122 174.900 -0.003 0.000 1.364 212 G CA -0.166 44.934 45.100 0.001 0.000 0.866 212 G HN 1.730 nan 8.290 nan 0.000 0.555 213 G N -0.975 107.823 108.800 -0.004 0.000 2.535 213 G HA2 0.567 4.528 3.960 0.001 0.000 0.303 213 G HA3 0.567 4.528 3.960 0.001 0.000 0.303 213 G C 0.190 175.075 174.900 -0.025 0.000 1.237 213 G CA -0.103 44.989 45.100 -0.014 0.000 0.986 213 G HN 0.933 nan 8.290 nan 0.000 0.494 214 N N -1.079 117.592 118.700 -0.048 0.000 2.482 214 N HA 0.115 4.855 4.740 0.001 0.000 0.260 214 N C 0.707 176.167 175.510 -0.083 0.000 1.236 214 N CA -0.766 52.231 53.050 -0.087 0.000 0.938 214 N CB 1.252 39.666 38.487 -0.121 0.000 1.128 214 N HN 0.123 nan 8.380 nan 0.000 0.448 215 L N 0.605 121.736 121.223 -0.155 0.000 2.418 215 L HA 0.084 4.424 4.340 0.001 0.000 0.218 215 L C 0.217 176.967 176.870 -0.199 0.000 1.125 215 L CA 1.111 55.862 54.840 -0.147 0.000 0.835 215 L CB -0.829 40.995 42.059 -0.393 0.000 0.953 215 L HN 0.700 nan 8.230 nan 0.000 0.454 216 D N -4.279 115.947 120.400 -0.289 0.000 2.792 216 D HA 0.270 4.910 4.640 0.001 0.000 0.335 216 D C -0.930 175.229 176.300 -0.235 0.000 1.353 216 D CA -0.639 53.205 54.000 -0.260 0.000 0.839 216 D CB 0.814 41.334 40.800 -0.467 0.000 1.396 216 D HN -0.279 nan 8.370 nan 0.000 0.479 217 S N -0.852 114.731 115.700 -0.196 0.000 2.561 217 S HA 0.711 5.181 4.470 0.001 0.000 0.303 217 S C -0.513 173.963 174.600 -0.206 0.000 1.110 217 S CA -0.896 57.191 58.200 -0.188 0.000 1.034 217 S CB 1.310 64.430 63.200 -0.134 0.000 1.010 217 S HN 0.660 nan 8.310 nan 0.000 0.482 218 K N 0.944 121.191 120.400 -0.254 0.000 2.373 218 K HA 0.894 5.214 4.320 0.001 0.000 0.274 218 K C -0.476 175.924 176.600 -0.333 0.000 1.024 218 K CA -1.255 54.871 56.287 -0.268 0.000 0.867 218 K CB 0.980 33.311 32.500 -0.282 0.000 1.524 218 K HN 0.633 nan 8.250 nan 0.000 0.406 219 G N -0.447 108.137 108.800 -0.361 0.000 2.684 219 G HA2 0.535 4.495 3.960 0.001 0.000 0.290 219 G HA3 0.535 4.495 3.960 0.001 0.000 0.290 219 G C -2.043 172.607 174.900 -0.416 0.000 1.425 219 G CA -0.642 44.190 45.100 -0.446 0.000 0.822 219 G HN 0.293 nan 8.290 nan 0.000 0.482 220 Y N -0.321 119.663 120.300 -0.526 0.000 2.334 220 Y HA 0.718 5.268 4.550 0.001 0.000 0.328 220 Y C 0.883 176.405 175.900 -0.629 0.000 1.130 220 Y CA -0.964 56.751 58.100 -0.642 0.000 1.163 220 Y CB 2.068 39.927 38.460 -1.001 0.000 1.207 220 Y HN 0.736 nan 8.280 nan 0.000 0.471 221 G N 2.364 111.172 108.800 0.013 0.000 2.574 221 G HA2 0.582 4.543 3.960 0.001 0.000 0.299 221 G HA3 0.582 4.543 3.960 0.001 0.000 0.299 221 G C -1.477 173.772 174.900 0.581 0.000 1.298 221 G CA -0.818 44.471 45.100 0.316 0.000 0.952 221 G HN 0.361 nan 8.290 nan 0.000 0.477 222 I N 1.443 122.313 120.570 0.500 0.000 2.416 222 I HA 0.426 4.597 4.170 0.001 0.000 0.288 222 I C 0.854 177.046 176.117 0.125 0.000 1.051 222 I CA -0.633 60.844 61.300 0.294 0.000 1.375 222 I CB 0.755 38.865 38.000 0.183 0.000 1.407 222 I HN 0.517 nan 8.210 nan 0.000 0.516 223 A N 5.815 128.606 122.820 -0.049 0.000 2.312 223 A HA 0.856 5.177 4.320 0.001 0.000 0.328 223 A C 0.101 177.529 177.584 -0.259 0.000 1.158 223 A CA -0.328 51.494 52.037 -0.358 0.000 0.821 223 A CB 0.988 19.602 19.000 -0.642 0.000 1.170 223 A HN 0.783 nan 8.150 nan 0.000 0.490 224 T N -0.484 113.895 114.554 -0.292 0.000 2.883 224 T HA 0.698 5.048 4.350 0.001 0.000 0.301 224 T C -3.226 171.331 174.700 -0.238 0.000 1.158 224 T CA -1.991 59.981 62.100 -0.215 0.000 1.007 224 T CB 1.445 70.224 68.868 -0.149 0.000 1.186 224 T HN 0.291 nan 8.240 nan 0.000 0.499 225 P HA 0.219 nan 4.420 nan 0.000 0.266 225 P C -0.412 176.787 177.300 -0.169 0.000 1.195 225 P CA -0.342 62.641 63.100 -0.195 0.000 0.768 225 P CB 0.315 31.923 31.700 -0.153 0.000 0.838 226 K N 2.475 122.771 120.400 -0.173 0.000 2.491 226 K HA 0.218 4.538 4.320 0.001 0.000 0.279 226 K C 1.395 177.938 176.600 -0.095 0.000 1.026 226 K CA 1.709 57.918 56.287 -0.131 0.000 1.070 226 K CB -0.903 31.523 32.500 -0.123 0.000 0.887 226 K HN 0.729 nan 8.250 nan 0.000 0.481 227 G N 1.997 110.752 108.800 -0.075 0.000 2.176 227 G HA2 -0.312 3.648 3.960 0.001 0.000 0.253 227 G HA3 -0.312 3.648 3.960 0.001 0.000 0.253 227 G C 0.205 175.071 174.900 -0.056 0.000 0.979 227 G CA 0.347 45.414 45.100 -0.056 0.000 0.641 227 G HN 0.773 nan 8.290 nan 0.000 0.530 228 S N 0.481 116.137 115.700 -0.073 0.000 2.558 228 S HA 0.397 4.868 4.470 0.001 0.000 0.288 228 S C 2.034 176.602 174.600 -0.054 0.000 1.318 228 S CA 1.033 59.189 58.200 -0.073 0.000 1.056 228 S CB 0.804 63.947 63.200 -0.096 0.000 0.853 228 S HN 1.594 nan 8.310 nan 0.000 0.505 229 S N 4.785 120.455 115.700 -0.049 0.000 2.423 229 S HA -0.028 4.442 4.470 0.001 0.000 0.231 229 S C 1.782 176.366 174.600 -0.027 0.000 1.014 229 S CA 0.654 58.835 58.200 -0.031 0.000 0.965 229 S CB -0.503 62.681 63.200 -0.026 0.000 0.785 229 S HN 0.728 nan 8.310 nan 0.000 0.495 230 L N 1.376 122.570 121.223 -0.049 0.000 2.217 230 L HA 0.073 4.413 4.340 0.001 0.000 0.211 230 L C 2.842 179.703 176.870 -0.014 0.000 1.107 230 L CA 0.758 55.573 54.840 -0.042 0.000 0.783 230 L CB -1.058 40.930 42.059 -0.117 0.000 0.919 230 L HN 0.535 nan 8.230 nan 0.000 0.442 231 G N 0.356 109.139 108.800 -0.029 0.000 2.513 231 G HA2 -0.422 3.538 3.960 0.001 0.000 0.219 231 G HA3 -0.422 3.538 3.960 0.001 0.000 0.219 231 G C 1.314 176.222 174.900 0.013 0.000 1.160 231 G CA 1.392 46.483 45.100 -0.015 0.000 0.767 231 G HN 0.400 nan 8.290 nan 0.000 0.571 232 N N 1.065 119.773 118.700 0.013 0.000 2.058 232 N HA -0.010 4.730 4.740 0.001 0.000 0.191 232 N C 2.438 177.970 175.510 0.036 0.000 1.037 232 N CA 2.022 55.085 53.050 0.023 0.000 0.848 232 N CB -0.506 37.992 38.487 0.018 0.000 1.021 232 N HN 0.274 nan 8.380 nan 0.000 0.422 233 A N -0.003 122.845 122.820 0.047 0.000 1.902 233 A HA -0.080 4.240 4.320 0.001 0.000 0.217 233 A C 2.460 180.089 177.584 0.075 0.000 1.181 233 A CA 1.709 53.785 52.037 0.066 0.000 0.623 233 A CB -1.003 18.053 19.000 0.093 0.000 0.818 233 A HN 0.196 nan 8.150 nan 0.000 0.443 234 V N 0.894 120.859 119.914 0.085 0.000 2.332 234 V HA -0.288 3.832 4.120 0.001 0.000 0.248 234 V C 2.467 178.603 176.094 0.070 0.000 1.055 234 V CA 2.423 64.777 62.300 0.090 0.000 1.038 234 V CB -1.123 30.750 31.823 0.082 0.000 0.651 234 V HN 0.779 nan 8.190 nan 0.000 0.450 235 N N 0.301 119.038 118.700 0.062 0.000 2.084 235 N HA -0.140 4.600 4.740 0.001 0.000 0.190 235 N C 1.657 177.195 175.510 0.047 0.000 1.030 235 N CA 1.678 54.766 53.050 0.063 0.000 0.849 235 N CB -0.304 38.215 38.487 0.054 0.000 1.012 235 N HN 0.452 nan 8.380 nan 0.000 0.423 236 L N -0.383 120.862 121.223 0.035 0.000 2.141 236 L HA -0.023 4.317 4.340 0.001 0.000 0.209 236 L C 2.428 179.297 176.870 -0.001 0.000 1.094 236 L CA 1.007 55.858 54.840 0.019 0.000 0.763 236 L CB -0.623 41.448 42.059 0.020 0.000 0.908 236 L HN 0.236 nan 8.230 nan 0.000 0.437 237 A N -0.060 122.762 122.820 0.003 0.000 1.877 237 A HA -0.139 4.182 4.320 0.001 0.000 0.216 237 A C 2.367 179.915 177.584 -0.060 0.000 1.186 237 A CA 1.662 53.671 52.037 -0.046 0.000 0.620 237 A CB -0.804 18.196 19.000 -0.000 0.000 0.822 237 A HN 0.157 nan 8.150 nan 0.000 0.443 238 V N 0.297 120.216 119.914 0.008 0.000 2.287 238 V HA -0.286 3.834 4.120 0.001 0.000 0.248 238 V C 2.598 178.713 176.094 0.035 0.000 1.053 238 V CA 2.075 64.403 62.300 0.047 0.000 1.027 238 V CB -0.798 31.102 31.823 0.128 0.000 0.646 238 V HN 0.577 nan 8.190 nan 0.000 0.447 239 L N -0.171 121.067 121.223 0.026 0.000 2.042 239 L HA -0.247 4.094 4.340 0.001 0.000 0.210 239 L C 2.597 179.460 176.870 -0.012 0.000 1.076 239 L CA 2.180 57.029 54.840 0.016 0.000 0.749 239 L CB -0.674 41.393 42.059 0.013 0.000 0.893 239 L HN 0.351 nan 8.230 nan 0.000 0.432 240 K N 0.785 121.155 120.400 -0.049 0.000 2.057 240 K HA -0.166 4.154 4.320 0.001 0.000 0.206 240 K C 2.153 178.695 176.600 -0.097 0.000 1.050 240 K CA 1.230 57.467 56.287 -0.084 0.000 0.935 240 K CB -0.084 32.330 32.500 -0.143 0.000 0.715 240 K HN 0.230 nan 8.250 nan 0.000 0.439 241 L N 1.087 122.239 121.223 -0.120 0.000 2.131 241 L HA -0.190 4.150 4.340 0.001 0.000 0.210 241 L C 2.379 179.240 176.870 -0.015 0.000 1.092 241 L CA 1.256 56.042 54.840 -0.090 0.000 0.759 241 L CB -0.605 41.402 42.059 -0.087 0.000 0.903 241 L HN 0.346 nan 8.230 nan 0.000 0.435 242 N N 0.374 119.082 118.700 0.013 0.000 2.135 242 N HA -0.180 4.560 4.740 0.001 0.000 0.186 242 N C 1.752 177.275 175.510 0.022 0.000 1.027 242 N CA 1.316 54.391 53.050 0.041 0.000 0.849 242 N CB 0.067 38.589 38.487 0.059 0.000 1.002 242 N HN 0.252 nan 8.380 nan 0.000 0.425 243 E N -0.284 119.920 120.200 0.006 0.000 2.153 243 E HA -0.139 4.211 4.350 0.001 0.000 0.194 243 E C 1.504 178.106 176.600 0.002 0.000 0.988 243 E CA 0.795 57.197 56.400 0.003 0.000 0.811 243 E CB -0.021 29.677 29.700 -0.003 0.000 0.746 243 E HN 0.564 nan 8.360 nan 0.000 0.466 244 Q N -0.918 118.879 119.800 -0.005 0.000 2.444 244 Q HA 0.045 4.385 4.340 0.001 0.000 0.206 244 Q C 1.092 177.099 176.000 0.012 0.000 0.948 244 Q CA 0.475 56.278 55.803 0.000 0.000 0.946 244 Q CB 0.759 29.491 28.738 -0.009 0.000 1.027 244 Q HN 0.410 nan 8.270 nan 0.000 0.513 245 G N 1.021 109.832 108.800 0.018 0.000 2.176 245 G HA2 -0.320 3.640 3.960 0.001 0.000 0.253 245 G HA3 -0.320 3.640 3.960 0.001 0.000 0.253 245 G C 0.607 175.530 174.900 0.038 0.000 0.979 245 G CA 0.419 45.537 45.100 0.030 0.000 0.641 245 G HN 0.370 nan 8.290 nan 0.000 0.530 246 L N 0.709 121.949 121.223 0.029 0.000 2.017 246 L HA 0.162 4.502 4.340 0.001 0.000 0.208 246 L C 2.768 179.663 176.870 0.040 0.000 1.073 246 L CA 2.618 57.474 54.840 0.026 0.000 0.745 246 L CB -0.410 41.653 42.059 0.006 0.000 0.894 246 L HN 0.401 nan 8.230 nan 0.000 0.432 247 L N -0.656 120.606 121.223 0.064 0.000 2.079 247 L HA -0.218 4.122 4.340 0.001 0.000 0.210 247 L C 2.214 179.199 176.870 0.191 0.000 1.081 247 L CA 1.374 56.297 54.840 0.138 0.000 0.752 247 L CB -0.947 41.235 42.059 0.206 0.000 0.896 247 L HN 0.350 nan 8.230 nan 0.000 0.433 248 D N 0.069 120.548 120.400 0.131 0.000 2.149 248 D HA -0.175 4.466 4.640 0.001 0.000 0.201 248 D C 2.093 178.476 176.300 0.139 0.000 0.972 248 D CA 0.995 55.070 54.000 0.125 0.000 0.835 248 D CB 0.034 40.881 40.800 0.078 0.000 0.966 248 D HN 0.318 nan 8.370 nan 0.000 0.476 249 K N 1.158 121.623 120.400 0.109 0.000 2.026 249 K HA -0.115 4.205 4.320 0.001 0.000 0.208 249 K C 2.290 178.974 176.600 0.140 0.000 1.048 249 K CA 0.816 57.161 56.287 0.097 0.000 0.929 249 K CB -0.187 32.348 32.500 0.058 0.000 0.713 249 K HN 0.081 nan 8.250 nan 0.000 0.439 250 L N 0.872 122.189 121.223 0.157 0.000 2.131 250 L HA -0.169 4.172 4.340 0.001 0.000 0.210 250 L C 2.655 179.875 176.870 0.582 0.000 1.092 250 L CA 1.257 56.252 54.840 0.258 0.000 0.759 250 L CB -0.450 41.572 42.059 -0.063 0.000 0.903 250 L HN 0.241 nan 8.230 nan 0.000 0.435 251 K N 0.741 121.462 120.400 0.534 0.000 2.026 251 K HA -0.147 4.173 4.320 0.001 0.000 0.208 251 K C 1.863 178.751 176.600 0.480 0.000 1.048 251 K CA 1.512 58.081 56.287 0.469 0.000 0.929 251 K CB -0.152 32.431 32.500 0.138 0.000 0.713 251 K HN 0.196 nan 8.250 nan 0.000 0.439 252 N N 0.838 119.746 118.700 0.346 0.000 2.166 252 N HA -0.175 4.565 4.740 0.001 0.000 0.186 252 N C 1.591 177.257 175.510 0.260 0.000 1.019 252 N CA 1.209 54.464 53.050 0.342 0.000 0.856 252 N CB -0.165 38.456 38.487 0.223 0.000 0.993 252 N HN 0.363 nan 8.380 nan 0.000 0.426 253 K N 0.100 120.597 120.400 0.161 0.000 2.026 253 K HA -0.126 4.195 4.320 0.001 0.000 0.208 253 K C 1.410 177.909 176.600 -0.169 0.000 1.048 253 K CA 1.176 57.409 56.287 -0.091 0.000 0.929 253 K CB -0.111 32.220 32.500 -0.283 0.000 0.713 253 K HN 0.164 nan 8.250 nan 0.000 0.439 254 W N -1.034 120.429 121.300 0.272 0.000 3.077 254 W HA 0.097 4.757 4.660 0.000 0.000 0.266 254 W C 1.785 178.331 176.519 0.045 0.000 1.300 254 W CA -0.725 56.705 57.345 0.141 0.000 1.586 254 W CB 0.171 29.679 29.460 0.080 0.000 1.103 254 W HN 0.187 nan 8.180 nan 0.000 0.652 255 W N -2.146 119.210 121.300 0.095 0.000 2.780 255 W HA 0.030 4.691 4.660 0.001 0.000 0.272 255 W C 1.332 177.544 176.519 -0.511 0.000 1.116 255 W CA 0.829 58.029 57.345 -0.242 0.000 1.600 255 W CB -0.650 28.424 29.460 -0.644 0.000 1.086 255 W HN -0.101 nan 8.180 nan 0.000 0.584 256 Y N -0.055 120.456 120.300 0.352 0.000 2.559 256 Y HA 0.028 4.579 4.550 0.001 0.000 0.279 256 Y C 1.978 177.941 175.900 0.105 0.000 1.117 256 Y CA 0.161 58.374 58.100 0.188 0.000 1.263 256 Y CB -0.676 37.881 38.460 0.163 0.000 1.230 256 Y HN -0.271 nan 8.280 nan 0.000 0.528 257 D N 0.937 121.458 120.400 0.202 0.000 2.221 257 D HA -0.122 4.518 4.640 0.001 0.000 0.204 257 D C 1.044 177.372 176.300 0.045 0.000 0.982 257 D CA 1.400 55.457 54.000 0.094 0.000 0.857 257 D CB -0.113 40.706 40.800 0.031 0.000 0.934 257 D HN 0.367 nan 8.370 nan 0.000 0.475 258 K N 0.258 120.680 120.400 0.036 0.000 2.399 258 K HA 0.230 4.551 4.320 0.001 0.000 0.204 258 K C 0.924 177.529 176.600 0.008 0.000 1.023 258 K CA -0.270 56.024 56.287 0.012 0.000 1.127 258 K CB 1.201 33.704 32.500 0.005 0.000 0.856 258 K HN -0.055 nan 8.250 nan 0.000 0.514 259 G N 2.365 111.183 108.800 0.030 0.000 2.484 259 G HA2 -0.105 3.855 3.960 0.001 0.000 0.235 259 G HA3 -0.105 3.855 3.960 0.001 0.000 0.235 259 G C 0.251 175.151 174.900 0.001 0.000 1.282 259 G CA -0.193 44.910 45.100 0.005 0.000 0.857 259 G HN 0.422 nan 8.290 nan 0.000 0.571 260 E N -0.038 120.145 120.200 -0.029 0.000 2.734 260 E HA 0.288 4.638 4.350 0.001 0.000 0.211 260 E C -0.026 176.570 176.600 -0.006 0.000 0.991 260 E CA -0.565 55.826 56.400 -0.015 0.000 1.065 260 E CB 0.003 29.687 29.700 -0.027 0.000 1.047 260 E HN 0.303 nan 8.360 nan 0.000 0.470 261 c N 0.000 118.604 118.600 0.007 0.000 2.653 261 c HA 0.000 4.570 4.570 0.001 0.000 0.325 261 c CA 0.000 56.338 56.329 0.015 0.000 1.963 261 c CB 0.000 42.518 42.510 0.014 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568