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 1jc0_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFISTTG DATA SEQUENCE KLPVPWPTLV TTLXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNCHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STCSALSKDP NEKRDHMVLL EFVTAAGI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.593 174.600 -0.011 0.000 1.055 2 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 2 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 3 K N 1.565 121.956 120.400 -0.015 0.000 1.967 3 K HA 0.026 4.346 4.320 0.000 0.000 0.212 3 K C 1.926 178.538 176.600 0.020 0.000 1.044 3 K CA 1.959 58.243 56.287 -0.004 0.000 0.942 3 K CB -1.343 31.150 32.500 -0.012 0.000 0.726 3 K HN 0.338 nan 8.250 nan 0.000 0.440 4 G N 1.412 110.238 108.800 0.043 0.000 2.432 4 G HA2 -0.328 3.632 3.960 0.000 0.000 0.219 4 G HA3 -0.328 3.632 3.960 0.000 0.000 0.219 4 G C 1.516 176.551 174.900 0.225 0.000 1.135 4 G CA 1.051 46.230 45.100 0.132 0.000 0.767 4 G HN 0.709 nan 8.290 nan 0.000 0.550 5 E N 0.467 120.755 120.200 0.148 0.000 2.095 5 E HA -0.289 4.061 4.350 0.000 0.000 0.212 5 E C 2.240 178.959 176.600 0.198 0.000 1.044 5 E CA 1.766 58.268 56.400 0.171 0.000 0.857 5 E CB -0.156 29.577 29.700 0.055 0.000 0.764 5 E HN 0.369 nan 8.360 nan 0.000 0.462 6 E N -0.012 120.242 120.200 0.090 0.000 2.187 6 E HA -0.216 4.134 4.350 0.000 0.000 0.199 6 E C 2.046 178.652 176.600 0.010 0.000 1.004 6 E CA 0.920 57.345 56.400 0.042 0.000 0.813 6 E CB -0.261 29.442 29.700 0.005 0.000 0.736 6 E HN 0.347 nan 8.360 nan 0.000 0.468 7 L N -0.822 120.386 121.223 -0.026 0.000 2.465 7 L HA -0.063 4.277 4.340 0.000 0.000 0.224 7 L C 1.569 178.224 176.870 -0.359 0.000 1.145 7 L CA 0.997 55.694 54.840 -0.237 0.000 0.834 7 L CB -0.489 41.377 42.059 -0.322 0.000 0.944 7 L HN 0.008 nan 8.230 nan 0.000 0.451 8 F N -1.297 118.712 119.950 0.098 0.000 2.641 8 F HA 0.106 4.633 4.527 0.000 0.000 0.302 8 F C 2.047 177.918 175.800 0.120 0.000 1.098 8 F CA -0.036 58.044 58.000 0.134 0.000 1.318 8 F CB -0.884 38.171 39.000 0.092 0.000 1.035 8 F HN -0.058 nan 8.300 nan 0.000 0.551 9 T N -0.308 114.336 114.554 0.150 0.000 2.649 9 T HA -0.144 4.206 4.350 0.000 0.000 0.268 9 T C 1.277 176.055 174.700 0.130 0.000 1.036 9 T CA 1.687 63.856 62.100 0.114 0.000 1.157 9 T CB -0.477 68.432 68.868 0.070 0.000 0.861 9 T HN 0.450 nan 8.240 nan 0.000 0.445 10 G N -0.742 108.140 108.800 0.136 0.000 2.921 10 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 10 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 10 G C -0.950 174.047 174.900 0.162 0.000 1.370 10 G CA -0.754 44.429 45.100 0.138 0.000 0.847 10 G HN 0.134 nan 8.290 nan 0.000 0.532 11 V N -0.651 119.337 119.914 0.124 0.000 2.872 11 V HA 0.239 4.359 4.120 0.000 0.000 0.302 11 V C -0.025 176.149 176.094 0.133 0.000 1.166 11 V CA 0.646 63.010 62.300 0.107 0.000 1.298 11 V CB 1.055 32.910 31.823 0.054 0.000 0.894 11 V HN 0.484 nan 8.190 nan 0.000 0.509 12 V N 7.566 127.575 119.914 0.159 0.000 2.569 12 V HA 0.409 4.529 4.120 0.000 0.000 0.301 12 V C -2.453 173.732 176.094 0.151 0.000 1.044 12 V CA -1.386 61.056 62.300 0.236 0.000 0.874 12 V CB 2.195 34.320 31.823 0.502 0.000 1.002 12 V HN 0.780 nan 8.190 nan 0.000 0.424 13 P HA 0.636 nan 4.420 nan 0.000 0.281 13 P C -1.043 176.330 177.300 0.123 0.000 1.249 13 P CA -0.338 62.806 63.100 0.073 0.000 0.810 13 P CB 1.295 33.028 31.700 0.054 0.000 1.008 14 I N -0.570 120.031 120.570 0.052 0.000 2.934 14 I HA 0.790 4.960 4.170 0.000 0.000 0.306 14 I C -0.161 175.979 176.117 0.038 0.000 1.110 14 I CA -1.209 60.137 61.300 0.076 0.000 1.019 14 I CB 1.772 39.801 38.000 0.048 0.000 1.227 14 I HN 0.126 nan 8.210 nan 0.000 0.434 15 L N 3.369 124.631 121.223 0.066 0.000 2.422 15 L HA 0.987 5.327 4.340 0.000 0.000 0.264 15 L C -1.010 175.921 176.870 0.102 0.000 0.984 15 L CA -0.803 54.077 54.840 0.065 0.000 0.819 15 L CB 1.877 43.975 42.059 0.065 0.000 1.330 15 L HN 0.420 nan 8.230 nan 0.000 0.410 16 V N 0.168 120.167 119.914 0.142 0.000 2.623 16 V HA 0.783 4.903 4.120 0.000 0.000 0.304 16 V C -0.855 175.359 176.094 0.200 0.000 1.054 16 V CA -0.913 61.508 62.300 0.200 0.000 0.882 16 V CB 1.423 33.448 31.823 0.336 0.000 1.002 16 V HN 0.907 nan 8.190 nan 0.000 0.424 17 E N 4.466 124.753 120.200 0.145 0.000 2.176 17 E HA 0.510 4.860 4.350 0.000 0.000 0.267 17 E C -1.072 175.594 176.600 0.110 0.000 0.893 17 E CA -0.516 55.961 56.400 0.129 0.000 0.761 17 E CB 3.276 33.032 29.700 0.094 0.000 1.133 17 E HN 0.776 nan 8.360 nan 0.000 0.409 18 L N 3.342 124.640 121.223 0.126 0.000 2.276 18 L HA 0.425 4.765 4.340 0.000 0.000 0.286 18 L C -1.177 175.756 176.870 0.105 0.000 1.024 18 L CA -0.296 54.613 54.840 0.114 0.000 0.826 18 L CB 0.528 42.638 42.059 0.084 0.000 1.211 18 L HN 0.298 nan 8.230 nan 0.000 0.422 19 D N 4.694 125.117 120.400 0.038 0.000 2.788 19 D HA 0.565 5.205 4.640 0.000 0.000 0.247 19 D C -0.005 176.193 176.300 -0.169 0.000 1.236 19 D CA 0.019 53.976 54.000 -0.072 0.000 0.898 19 D CB 2.157 42.917 40.800 -0.066 0.000 1.401 19 D HN 0.800 nan 8.370 nan 0.000 0.549 20 G N 2.291 110.835 108.800 -0.428 0.000 2.370 20 G HA2 -0.068 3.892 3.960 0.000 0.000 0.225 20 G HA3 -0.068 3.892 3.960 0.000 0.000 0.225 20 G C -0.954 173.159 174.900 -1.312 0.000 1.109 20 G CA -0.682 43.685 45.100 -1.221 0.000 0.871 20 G HN 0.480 nan 8.290 nan 0.000 0.498 21 D N 0.602 120.498 120.400 -0.840 0.000 2.542 21 D HA 0.505 5.145 4.640 0.000 0.000 0.252 21 D C -0.819 175.389 176.300 -0.152 0.000 1.222 21 D CA -0.421 53.331 54.000 -0.413 0.000 0.895 21 D CB 2.080 42.695 40.800 -0.309 0.000 1.207 21 D HN 0.219 nan 8.370 nan 0.000 0.558 22 V N 3.506 123.426 119.914 0.010 0.000 2.568 22 V HA 0.237 4.357 4.120 0.000 0.000 0.276 22 V C -0.628 175.631 176.094 0.276 0.000 1.002 22 V CA -1.043 61.386 62.300 0.214 0.000 0.879 22 V CB 0.874 32.834 31.823 0.228 0.000 1.040 22 V HN 0.663 nan 8.190 nan 0.000 0.457 23 N N 3.578 122.436 118.700 0.263 0.000 2.568 23 N HA -0.155 4.585 4.740 0.000 0.000 0.277 23 N C 1.222 176.861 175.510 0.214 0.000 1.200 23 N CA 1.812 55.010 53.050 0.247 0.000 0.702 23 N CB -1.079 37.596 38.487 0.313 0.000 0.889 23 N HN 1.482 nan 8.380 nan 0.000 0.546 24 G N 0.067 108.912 108.800 0.076 0.000 3.246 24 G HA2 -0.432 3.528 3.960 0.000 0.000 0.227 24 G HA3 -0.432 3.528 3.960 0.000 0.000 0.227 24 G C -0.005 174.844 174.900 -0.085 0.000 1.291 24 G CA 0.656 45.733 45.100 -0.038 0.000 0.900 24 G HN 0.800 nan 8.290 nan 0.000 0.538 25 H N 2.806 121.883 119.070 0.012 0.000 3.286 25 H HA 0.182 4.738 4.556 0.000 0.000 0.245 25 H C 0.600 175.878 175.328 -0.082 0.000 0.932 25 H CA 0.834 56.899 56.048 0.030 0.000 1.407 25 H CB 0.111 29.940 29.762 0.111 0.000 1.540 25 H HN 0.386 nan 8.280 nan 0.000 0.516 26 K N 4.460 124.818 120.400 -0.070 0.000 2.130 26 K HA 0.394 4.714 4.320 0.000 0.000 0.268 26 K C -0.221 176.279 176.600 -0.166 0.000 0.983 26 K CA -0.492 55.620 56.287 -0.291 0.000 0.893 26 K CB 1.468 33.833 32.500 -0.224 0.000 1.066 26 K HN 0.421 nan 8.250 nan 0.000 0.450 27 F N -2.398 117.527 119.950 -0.041 0.000 2.678 27 F HA 0.420 4.947 4.527 0.000 0.000 0.308 27 F C -0.752 175.018 175.800 -0.049 0.000 1.118 27 F CA -1.083 56.884 58.000 -0.054 0.000 0.959 27 F CB 1.584 40.525 39.000 -0.098 0.000 1.305 27 F HN 0.180 nan 8.300 nan 0.000 0.443 28 S N 1.505 117.352 115.700 0.245 0.000 2.498 28 S HA 0.776 5.246 4.470 0.000 0.000 0.317 28 S C -1.097 173.621 174.600 0.197 0.000 1.090 28 S CA -0.638 57.665 58.200 0.171 0.000 1.089 28 S CB 1.472 64.734 63.200 0.103 0.000 0.997 28 S HN 0.677 nan 8.310 nan 0.000 0.470 29 V N 2.496 122.529 119.914 0.198 0.000 2.495 29 V HA 0.737 4.857 4.120 0.000 0.000 0.298 29 V C 0.017 176.264 176.094 0.255 0.000 1.031 29 V CA -0.712 61.727 62.300 0.231 0.000 0.871 29 V CB 1.615 33.544 31.823 0.177 0.000 0.988 29 V HN 0.678 nan 8.190 nan 0.000 0.432 30 S N 2.057 117.949 115.700 0.319 0.000 2.500 30 S HA 0.861 5.331 4.470 0.000 0.000 0.301 30 S C 0.134 174.976 174.600 0.403 0.000 1.092 30 S CA -0.311 58.065 58.200 0.293 0.000 1.030 30 S CB 1.802 65.113 63.200 0.186 0.000 1.031 30 S HN 1.328 nan 8.310 nan 0.000 0.483 31 G N 1.863 110.892 108.800 0.382 0.000 2.626 31 G HA2 0.568 4.528 3.960 0.000 0.000 0.304 31 G HA3 0.568 4.528 3.960 0.000 0.000 0.304 31 G C -1.348 173.537 174.900 -0.025 0.000 1.385 31 G CA -0.397 44.828 45.100 0.208 0.000 0.957 31 G HN 0.570 nan 8.290 nan 0.000 0.504 32 E N 1.023 121.124 120.200 -0.166 0.000 2.171 32 E HA 0.694 5.044 4.350 0.000 0.000 0.271 32 E C 0.246 176.717 176.600 -0.214 0.000 0.916 32 E CA -0.358 55.964 56.400 -0.131 0.000 0.774 32 E CB 1.990 31.629 29.700 -0.102 0.000 1.128 32 E HN 0.781 nan 8.360 nan 0.000 0.403 33 G N 2.632 111.340 108.800 -0.154 0.000 2.348 33 G HA2 0.326 4.286 3.960 0.000 0.000 0.296 33 G HA3 0.326 4.286 3.960 0.000 0.000 0.296 33 G C -1.622 173.197 174.900 -0.136 0.000 1.258 33 G CA -0.646 44.345 45.100 -0.182 0.000 0.868 33 G HN 0.558 nan 8.290 nan 0.000 0.488 34 E N -1.539 118.549 120.200 -0.187 0.000 2.388 34 E HA 0.600 4.950 4.350 0.000 0.000 0.280 34 E C -0.386 176.012 176.600 -0.337 0.000 1.019 34 E CA -0.827 55.460 56.400 -0.187 0.000 0.806 34 E CB 1.428 31.066 29.700 -0.103 0.000 1.246 34 E HN 1.197 nan 8.360 nan 0.000 0.443 35 G N 0.156 108.667 108.800 -0.483 0.000 2.568 35 G HA2 0.548 4.508 3.960 0.000 0.000 0.313 35 G HA3 0.548 4.508 3.960 0.000 0.000 0.313 35 G C -1.336 173.424 174.900 -0.234 0.000 1.227 35 G CA -0.454 44.179 45.100 -0.778 0.000 0.979 35 G HN 0.499 nan 8.290 nan 0.000 0.486 36 D N -0.540 119.812 120.400 -0.080 0.000 2.668 36 D HA 0.390 5.030 4.640 0.000 0.000 0.247 36 D C 1.173 177.614 176.300 0.234 0.000 1.268 36 D CA 0.112 54.208 54.000 0.160 0.000 0.842 36 D CB 0.791 41.683 40.800 0.154 0.000 1.399 36 D HN 0.409 nan 8.370 nan 0.000 0.530 37 A N 1.225 124.264 122.820 0.365 0.000 1.986 37 A HA -0.214 4.106 4.320 0.000 0.000 0.220 37 A C 2.096 179.753 177.584 0.122 0.000 1.171 37 A CA 2.437 54.631 52.037 0.262 0.000 0.640 37 A CB -0.941 18.197 19.000 0.229 0.000 0.811 37 A HN 0.587 nan 8.150 nan 0.000 0.451 38 T N -2.962 111.652 114.554 0.099 0.000 2.714 38 T HA -0.280 4.070 4.350 0.000 0.000 0.268 38 T C 1.468 175.906 174.700 -0.438 0.000 1.036 38 T CA 1.972 63.978 62.100 -0.156 0.000 1.148 38 T CB -0.587 68.154 68.868 -0.211 0.000 0.856 38 T HN 0.589 nan 8.240 nan 0.000 0.462 39 Y N 1.155 121.501 120.300 0.077 0.000 2.444 39 Y HA 0.482 5.032 4.550 0.000 0.000 0.249 39 Y C 1.941 177.881 175.900 0.067 0.000 1.134 39 Y CA -0.364 57.779 58.100 0.072 0.000 1.261 39 Y CB 0.194 38.703 38.460 0.082 0.000 1.143 39 Y HN 0.406 nan 8.280 nan 0.000 0.523 40 G N 1.175 110.049 108.800 0.123 0.000 2.176 40 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 40 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 40 G C 0.064 174.964 174.900 -0.001 0.000 1.024 40 G CA 0.258 45.397 45.100 0.066 0.000 0.755 40 G HN 0.255 nan 8.290 nan 0.000 0.507 41 K N 0.289 120.680 120.400 -0.015 0.000 2.292 41 K HA 0.695 5.015 4.320 0.000 0.000 0.257 41 K C -0.679 175.729 176.600 -0.320 0.000 0.940 41 K CA -0.969 55.172 56.287 -0.244 0.000 0.811 41 K CB 0.979 33.423 32.500 -0.093 0.000 1.120 41 K HN 0.082 nan 8.250 nan 0.000 0.428 42 L N 3.136 124.073 121.223 -0.477 0.000 2.346 42 L HA 0.502 4.842 4.340 0.000 0.000 0.274 42 L C -0.669 175.969 176.870 -0.387 0.000 1.007 42 L CA -0.486 54.090 54.840 -0.441 0.000 0.818 42 L CB 2.191 44.017 42.059 -0.388 0.000 1.284 42 L HN 0.797 nan 8.230 nan 0.000 0.424 43 T N 3.621 117.989 114.554 -0.309 0.000 2.937 43 T HA 0.677 5.027 4.350 0.000 0.000 0.297 43 T C -0.443 174.095 174.700 -0.271 0.000 0.991 43 T CA -0.522 61.433 62.100 -0.243 0.000 0.990 43 T CB 1.795 70.556 68.868 -0.179 0.000 0.991 43 T HN 0.287 nan 8.240 nan 0.000 0.440 44 L N 1.849 122.888 121.223 -0.307 0.000 2.371 44 L HA 0.619 4.959 4.340 0.000 0.000 0.262 44 L C -0.180 176.364 176.870 -0.544 0.000 1.006 44 L CA -1.051 53.494 54.840 -0.493 0.000 0.818 44 L CB 2.540 44.164 42.059 -0.726 0.000 1.354 44 L HN 0.433 nan 8.230 nan 0.000 0.415 45 K N 2.910 122.937 120.400 -0.621 0.000 2.281 45 K HA 0.366 4.686 4.320 0.000 0.000 0.272 45 K C -1.576 174.710 176.600 -0.524 0.000 1.048 45 K CA -0.528 55.499 56.287 -0.433 0.000 0.898 45 K CB 0.694 33.052 32.500 -0.236 0.000 1.128 45 K HN 0.424 nan 8.250 nan 0.000 0.460 46 F N 5.017 124.871 119.950 -0.160 0.000 2.426 46 F HA 0.608 5.135 4.527 0.000 0.000 0.348 46 F C -0.901 174.751 175.800 -0.248 0.000 1.124 46 F CA -2.162 55.674 58.000 -0.273 0.000 1.008 46 F CB -0.049 38.944 39.000 -0.011 0.000 1.139 46 F HN 0.221 nan 8.300 nan 0.000 0.452 47 I N 1.276 122.100 120.570 0.423 0.000 3.006 47 I HA 0.477 4.647 4.170 0.000 0.000 0.306 47 I C -0.482 176.004 176.117 0.616 0.000 1.250 47 I CA -1.328 60.268 61.300 0.494 0.000 0.996 47 I CB 2.486 40.658 38.000 0.286 0.000 1.261 47 I HN 0.593 nan 8.210 nan 0.000 0.442 48 S N 0.564 116.577 115.700 0.522 0.000 2.411 48 S HA 0.265 4.735 4.470 0.000 0.000 0.294 48 S C 0.560 175.278 174.600 0.197 0.000 1.115 48 S CA -0.421 57.937 58.200 0.264 0.000 1.071 48 S CB 0.657 63.939 63.200 0.137 0.000 0.967 48 S HN 0.708 nan 8.310 nan 0.000 0.488 49 T N 1.926 116.583 114.554 0.171 0.000 3.113 49 T HA -0.000 4.350 4.350 0.000 0.000 0.263 49 T C 1.410 176.172 174.700 0.103 0.000 1.143 49 T CA 1.095 63.272 62.100 0.129 0.000 1.090 49 T CB -0.425 68.511 68.868 0.113 0.000 0.922 49 T HN 0.896 nan 8.240 nan 0.000 0.521 50 T N -1.555 113.065 114.554 0.111 0.000 3.145 50 T HA 0.548 4.898 4.350 0.000 0.000 0.281 50 T C 1.112 175.861 174.700 0.082 0.000 1.003 50 T CA 0.031 62.189 62.100 0.096 0.000 0.901 50 T CB 0.150 69.096 68.868 0.128 0.000 1.112 50 T HN 0.536 nan 8.240 nan 0.000 0.535 51 G N 1.925 110.774 108.800 0.083 0.000 2.806 51 G HA2 -0.175 3.785 3.960 0.000 0.000 0.236 51 G HA3 -0.175 3.785 3.960 0.000 0.000 0.236 51 G C -0.204 174.710 174.900 0.024 0.000 1.387 51 G CA -0.468 44.670 45.100 0.064 0.000 0.884 51 G HN 0.739 nan 8.290 nan 0.000 0.560 52 K N -1.437 118.964 120.400 0.003 0.000 2.359 52 K HA -0.119 4.201 4.320 0.000 0.000 0.242 52 K C 0.762 177.298 176.600 -0.106 0.000 1.098 52 K CA 0.979 57.234 56.287 -0.053 0.000 1.164 52 K CB -0.727 31.745 32.500 -0.045 0.000 0.720 52 K HN 1.121 nan 8.250 nan 0.000 0.500 53 L N 8.251 129.335 121.223 -0.231 0.000 2.315 53 L HA 0.262 4.602 4.340 0.000 0.000 0.283 53 L C -1.035 175.704 176.870 -0.218 0.000 1.089 53 L CA -1.674 52.934 54.840 -0.387 0.000 0.833 53 L CB 1.433 43.057 42.059 -0.725 0.000 1.170 53 L HN 0.502 nan 8.230 nan 0.000 0.442 54 P HA -0.075 nan 4.420 nan 0.000 0.217 54 P C 0.223 177.346 177.300 -0.295 0.000 1.150 54 P CA 0.873 63.875 63.100 -0.163 0.000 0.832 54 P CB -0.008 31.587 31.700 -0.176 0.000 0.787 55 V N -5.414 114.239 119.914 -0.435 0.000 3.193 55 V HA 0.686 4.806 4.120 0.000 0.000 0.320 55 V C -2.798 173.086 176.094 -0.351 0.000 1.112 55 V CA -2.866 59.107 62.300 -0.544 0.000 1.026 55 V CB 0.981 32.518 31.823 -0.478 0.000 1.128 55 V HN -0.221 nan 8.190 nan 0.000 0.452 56 P HA 0.384 nan 4.420 nan 0.000 0.292 56 P C -0.246 177.013 177.300 -0.067 0.000 1.300 56 P CA -0.580 62.491 63.100 -0.048 0.000 0.900 56 P CB 1.202 32.958 31.700 0.092 0.000 1.139 57 W N 2.165 123.486 121.300 0.036 0.000 2.289 57 W HA -0.207 4.453 4.660 0.000 0.000 0.331 57 W C -0.581 175.982 176.519 0.074 0.000 1.283 57 W CA 2.167 59.547 57.345 0.058 0.000 1.252 57 W CB -2.862 26.702 29.460 0.174 0.000 1.153 57 W HN 0.477 nan 8.180 nan 0.000 0.467 58 P HA -0.268 nan 4.420 nan 0.000 0.218 58 P C 1.561 179.056 177.300 0.325 0.000 1.150 58 P CA 3.123 66.452 63.100 0.381 0.000 0.841 58 P CB -0.753 31.174 31.700 0.379 0.000 0.784 59 T N -3.221 111.364 114.554 0.051 0.000 3.035 59 T HA -0.041 4.309 4.350 0.000 0.000 0.268 59 T C 1.421 176.319 174.700 0.331 0.000 1.109 59 T CA 0.816 62.929 62.100 0.021 0.000 1.119 59 T CB -0.952 67.719 68.868 -0.329 0.000 0.900 59 T HN 0.068 nan 8.240 nan 0.000 0.503 60 L N 0.302 121.665 121.223 0.232 0.000 2.616 60 L HA 0.272 4.612 4.340 0.000 0.000 0.229 60 L C 2.504 179.485 176.870 0.186 0.000 1.110 60 L CA -0.180 54.776 54.840 0.194 0.000 0.884 60 L CB -0.037 42.020 42.059 -0.003 0.000 1.115 60 L HN 0.078 nan 8.230 nan 0.000 0.481 61 V N 0.545 120.590 119.914 0.218 0.000 2.250 61 V HA -0.368 3.752 4.120 0.000 0.000 0.250 61 V C 2.823 178.991 176.094 0.123 0.000 1.060 61 V CA 2.814 65.161 62.300 0.078 0.000 1.030 61 V CB -1.255 30.462 31.823 -0.175 0.000 0.643 61 V HN 0.714 nan 8.190 nan 0.000 0.445 62 T N -0.958 113.770 114.554 0.290 0.000 2.652 62 T HA -0.267 4.083 4.350 0.000 0.000 0.267 62 T C 1.953 176.829 174.700 0.294 0.000 1.039 62 T CA 2.459 64.753 62.100 0.325 0.000 1.153 62 T CB -1.075 68.121 68.868 0.547 0.000 0.863 62 T HN 0.664 nan 8.240 nan 0.000 0.428 63 T N 0.777 115.513 114.554 0.303 0.000 2.777 63 T HA 0.144 4.494 4.350 0.000 0.000 0.266 63 T C 1.166 175.953 174.700 0.145 0.000 1.040 63 T CA 0.296 62.531 62.100 0.226 0.000 1.141 63 T CB -0.920 68.074 68.868 0.210 0.000 0.868 63 T HN 0.383 nan 8.240 nan 0.000 0.444 69 Q N 0.366 120.104 119.800 -0.104 0.000 2.368 69 Q HA -0.155 4.185 4.340 0.000 0.000 0.210 69 Q C 2.238 177.800 176.000 -0.730 0.000 0.982 69 Q CA 2.460 57.893 55.803 -0.617 0.000 0.884 69 Q CB -0.269 27.686 28.738 -1.306 0.000 0.933 69 Q HN 1.103 nan 8.270 nan 0.000 0.460 70 C N -1.039 118.000 119.300 -0.434 0.000 2.401 70 C HA -0.135 4.325 4.460 0.000 0.000 0.276 70 C C 1.867 176.398 174.990 -0.765 0.000 1.233 70 C CA -0.008 58.675 59.018 -0.558 0.000 1.753 70 C CB -1.532 25.815 27.740 -0.655 0.000 2.029 70 C HN 0.310 nan 8.230 nan 0.000 0.478 71 F N 2.836 122.541 119.950 -0.408 0.000 2.773 71 F HA 0.091 4.618 4.527 0.000 0.000 0.299 71 F C 1.699 177.382 175.800 -0.195 0.000 1.204 71 F CA 0.199 58.028 58.000 -0.285 0.000 1.454 71 F CB -1.099 37.816 39.000 -0.142 0.000 1.117 71 F HN 0.145 nan 8.300 nan 0.000 0.590 72 S N 0.154 115.817 115.700 -0.062 0.000 2.589 72 S HA 0.155 4.626 4.470 0.000 0.000 0.265 72 S C 0.772 175.376 174.600 0.007 0.000 1.342 72 S CA -0.653 57.520 58.200 -0.045 0.000 1.005 72 S CB 0.598 63.732 63.200 -0.109 0.000 0.909 72 S HN 0.074 nan 8.310 nan 0.000 0.555 73 R N 1.680 122.137 120.500 -0.072 0.000 2.296 73 R HA 0.206 4.546 4.340 0.000 0.000 0.327 73 R C -1.570 174.636 176.300 -0.158 0.000 1.137 73 R CA -0.030 56.031 56.100 -0.065 0.000 1.020 73 R CB -0.258 30.003 30.300 -0.065 0.000 1.110 73 R HN 0.567 nan 8.270 nan 0.000 0.499 74 Y N 4.724 124.980 120.300 -0.074 0.000 2.383 74 Y HA 0.249 4.799 4.550 0.000 0.000 0.344 74 Y C -1.573 174.258 175.900 -0.114 0.000 0.986 74 Y CA -1.988 56.058 58.100 -0.089 0.000 1.175 74 Y CB 1.147 39.563 38.460 -0.073 0.000 1.152 74 Y HN 0.415 nan 8.280 nan 0.000 0.511 75 P HA 0.067 nan 4.420 nan 0.000 0.271 75 P C 0.824 178.082 177.300 -0.070 0.000 1.216 75 P CA 0.791 63.831 63.100 -0.100 0.000 0.776 75 P CB 0.563 32.143 31.700 -0.200 0.000 0.881 76 D N 1.821 122.254 120.400 0.056 0.000 2.244 76 D HA -0.286 4.354 4.640 0.000 0.000 0.197 76 D C 1.344 177.689 176.300 0.075 0.000 1.006 76 D CA 2.201 56.244 54.000 0.072 0.000 0.888 76 D CB -1.154 nan 40.800 nan 0.000 0.912 76 D HN 0.716 nan 8.370 nan 0.000 0.452 77 H N -1.712 117.330 119.070 -0.046 0.000 2.497 77 H HA 0.198 4.754 4.556 0.000 0.000 0.282 77 H C 1.723 176.958 175.328 -0.155 0.000 1.003 77 H CA 0.775 56.782 56.048 -0.069 0.000 1.307 77 H CB -0.393 29.349 29.762 -0.034 0.000 1.437 77 H HN 0.497 nan 8.280 nan 0.000 0.544 78 M N 1.290 120.560 119.600 -0.550 0.000 2.631 78 M HA 0.187 4.667 4.480 0.000 0.000 0.241 78 M C 0.893 177.032 176.300 -0.269 0.000 1.255 78 M CA -0.065 54.956 55.300 -0.465 0.000 0.983 78 M CB 0.290 32.736 32.600 -0.257 0.000 1.580 78 M HN 0.016 nan 8.290 nan 0.000 0.464 79 K N 1.085 121.327 120.400 -0.263 0.000 2.026 79 K HA -0.091 4.229 4.320 0.000 0.000 0.208 79 K C 2.176 178.618 176.600 -0.263 0.000 1.048 79 K CA 1.279 57.457 56.287 -0.181 0.000 0.929 79 K CB -0.398 32.038 32.500 -0.106 0.000 0.713 79 K HN 0.406 nan 8.250 nan 0.000 0.439 80 R N 0.698 120.989 120.500 -0.348 0.000 2.241 80 R HA -0.058 4.282 4.340 0.000 0.000 0.224 80 R C 1.791 178.112 176.300 0.035 0.000 1.101 80 R CA 1.107 57.106 56.100 -0.168 0.000 0.995 80 R CB -1.381 28.887 30.300 -0.054 0.000 0.870 80 R HN 0.484 nan 8.270 nan 0.000 0.463 81 H N 0.190 119.148 119.070 -0.186 0.000 2.563 81 H HA 0.160 4.716 4.556 0.000 0.000 0.264 81 H C 0.517 175.620 175.328 -0.375 0.000 0.957 81 H CA -0.128 55.774 56.048 -0.243 0.000 1.173 81 H CB -0.835 28.717 29.762 -0.350 0.000 1.420 81 H HN 0.482 nan 8.280 nan 0.000 0.551 82 D N 1.254 121.321 120.400 -0.555 0.000 2.709 82 D HA -0.139 4.501 4.640 0.000 0.000 0.231 82 D C 1.387 177.468 176.300 -0.364 0.000 1.107 82 D CA -0.216 53.327 54.000 -0.762 0.000 1.329 82 D CB -0.868 38.871 40.800 -1.768 0.000 1.138 82 D HN 0.225 nan 8.370 nan 0.000 0.475 83 F N 2.130 121.826 119.950 -0.423 0.000 2.051 83 F HA -0.159 4.368 4.527 0.000 0.000 0.296 83 F C 1.253 176.777 175.800 -0.459 0.000 1.122 83 F CA 1.301 59.045 58.000 -0.427 0.000 1.201 83 F CB -0.331 38.368 39.000 -0.501 0.000 0.978 83 F HN 0.177 nan 8.300 nan 0.000 0.472 84 F N 1.286 121.067 119.950 -0.282 0.000 2.064 84 F HA -0.385 4.142 4.527 0.000 0.000 0.292 84 F C 2.512 177.960 175.800 -0.587 0.000 1.107 84 F CA 2.447 60.129 58.000 -0.530 0.000 1.243 84 F CB -1.396 37.447 39.000 -0.262 0.000 0.949 84 F HN -0.061 nan 8.300 nan 0.000 0.506 85 K N 0.264 120.527 120.400 -0.229 0.000 2.009 85 K HA -0.204 4.116 4.320 0.000 0.000 0.210 85 K C 2.383 178.928 176.600 -0.092 0.000 1.049 85 K CA 1.848 58.067 56.287 -0.114 0.000 0.929 85 K CB -0.627 31.803 32.500 -0.118 0.000 0.714 85 K HN 0.397 nan 8.250 nan 0.000 0.440 86 S N 1.253 116.809 115.700 -0.240 0.000 2.399 86 S HA -0.287 4.183 4.470 0.000 0.000 0.235 86 S C 2.121 176.576 174.600 -0.242 0.000 1.063 86 S CA 1.603 59.660 58.200 -0.238 0.000 1.070 86 S CB -0.581 62.444 63.200 -0.292 0.000 0.904 86 S HN 0.355 nan 8.310 nan 0.000 0.456 87 A N 0.368 122.937 122.820 -0.420 0.000 2.216 87 A HA 0.359 4.679 4.320 0.000 0.000 0.214 87 A C 0.990 178.561 177.584 -0.021 0.000 1.160 87 A CA 0.630 52.495 52.037 -0.286 0.000 0.725 87 A CB -0.535 18.167 19.000 -0.496 0.000 0.784 87 A HN 0.557 nan 8.150 nan 0.000 0.472 88 M N -0.238 119.387 119.600 0.043 0.000 2.249 88 M HA 0.330 4.810 4.480 0.000 0.000 0.351 88 M C -1.908 174.482 176.300 0.150 0.000 1.180 88 M CA -2.483 52.932 55.300 0.192 0.000 1.127 88 M CB 1.247 34.065 32.600 0.364 0.000 1.546 88 M HN -0.149 nan 8.290 nan 0.000 0.461 89 P HA 0.074 nan 4.420 nan 0.000 0.261 89 P C 0.201 177.638 177.300 0.229 0.000 1.268 89 P CA 0.324 63.619 63.100 0.325 0.000 0.833 89 P CB 0.118 31.944 31.700 0.210 0.000 1.231 90 E N -1.134 119.150 120.200 0.139 0.000 2.427 90 E HA 0.293 4.643 4.350 0.000 0.000 0.196 90 E C 1.367 178.039 176.600 0.120 0.000 1.028 90 E CA 0.455 56.922 56.400 0.112 0.000 0.864 90 E CB -1.512 28.235 29.700 0.079 0.000 0.813 90 E HN 0.414 nan 8.360 nan 0.000 0.514 91 G N 1.029 109.923 108.800 0.156 0.000 2.598 91 G HA2 -0.191 3.769 3.960 0.000 0.000 0.244 91 G HA3 -0.191 3.769 3.960 0.000 0.000 0.244 91 G C -0.122 174.991 174.900 0.354 0.000 1.302 91 G CA 0.203 45.438 45.100 0.226 0.000 0.903 91 G HN 0.981 nan 8.290 nan 0.000 0.575 92 Y N -4.983 115.363 120.300 0.076 0.000 2.725 92 Y HA 0.713 5.263 4.550 0.000 0.000 0.333 92 Y C -0.497 175.481 175.900 0.130 0.000 1.242 92 Y CA -1.353 56.825 58.100 0.129 0.000 1.059 92 Y CB 1.181 39.782 38.460 0.235 0.000 1.306 92 Y HN 0.795 nan 8.280 nan 0.000 0.454 93 V N 2.695 122.761 119.914 0.253 0.000 2.394 93 V HA 0.222 4.342 4.120 0.000 0.000 0.282 93 V C -0.569 175.652 176.094 0.212 0.000 1.031 93 V CA -0.530 61.847 62.300 0.127 0.000 0.881 93 V CB 1.458 33.353 31.823 0.120 0.000 0.982 93 V HN 0.746 nan 8.190 nan 0.000 0.451 94 Q N 5.816 125.681 119.800 0.108 0.000 2.406 94 Q HA 0.280 4.620 4.340 0.000 0.000 0.242 94 Q C -0.762 175.327 176.000 0.147 0.000 1.036 94 Q CA -0.082 55.827 55.803 0.175 0.000 0.904 94 Q CB 0.733 29.697 28.738 0.376 0.000 1.244 94 Q HN 0.702 nan 8.270 nan 0.000 0.478 95 E N 4.530 124.826 120.200 0.160 0.000 2.165 95 E HA 0.477 4.827 4.350 0.000 0.000 0.266 95 E C -0.732 175.940 176.600 0.120 0.000 0.889 95 E CA -0.515 55.954 56.400 0.115 0.000 0.756 95 E CB 1.952 31.704 29.700 0.087 0.000 1.131 95 E HN 0.437 nan 8.360 nan 0.000 0.411 96 R N 1.009 121.567 120.500 0.096 0.000 2.740 96 R HA 0.427 4.767 4.340 0.000 0.000 0.273 96 R C -1.031 175.275 176.300 0.009 0.000 0.998 96 R CA -0.653 55.494 56.100 0.078 0.000 0.900 96 R CB 2.604 32.973 30.300 0.114 0.000 1.223 96 R HN 0.286 nan 8.270 nan 0.000 0.466 97 T N 3.194 117.727 114.554 -0.035 0.000 2.809 97 T HA 0.548 4.898 4.350 0.000 0.000 0.284 97 T C -0.710 173.776 174.700 -0.357 0.000 0.992 97 T CA -0.471 61.515 62.100 -0.191 0.000 0.957 97 T CB 0.424 69.135 68.868 -0.261 0.000 0.942 97 T HN 0.318 nan 8.240 nan 0.000 0.439 98 I N 4.580 124.851 120.570 -0.499 0.000 2.382 98 I HA 0.435 4.605 4.170 0.000 0.000 0.286 98 I C -0.927 174.728 176.117 -0.769 0.000 1.002 98 I CA -0.828 60.039 61.300 -0.721 0.000 1.135 98 I CB 1.347 38.864 38.000 -0.803 0.000 1.288 98 I HN 0.520 nan 8.210 nan 0.000 0.448 99 F N 5.872 125.522 119.950 -0.501 0.000 2.303 99 F HA 0.403 4.930 4.527 0.000 0.000 0.368 99 F C 0.027 175.497 175.800 -0.550 0.000 1.105 99 F CA -0.600 57.167 58.000 -0.388 0.000 1.153 99 F CB 0.108 39.010 39.000 -0.163 0.000 1.362 99 F HN 0.248 nan 8.300 nan 0.000 0.511 100 F N 2.586 122.569 119.950 0.055 0.000 2.538 100 F HA 0.071 4.598 4.527 0.000 0.000 0.382 100 F C 0.937 176.791 175.800 0.091 0.000 1.069 100 F CA -0.454 57.591 58.000 0.076 0.000 1.138 100 F CB 0.255 39.317 39.000 0.103 0.000 1.068 100 F HN 0.310 nan 8.300 nan 0.000 0.556 101 K N 4.108 124.600 120.400 0.153 0.000 2.484 101 K HA -0.055 4.266 4.320 0.000 0.000 0.280 101 K C 0.480 177.150 176.600 0.117 0.000 1.013 101 K CA 0.444 56.794 56.287 0.104 0.000 1.029 101 K CB 0.118 32.655 32.500 0.061 0.000 0.902 101 K HN 0.696 nan 8.250 nan 0.000 0.481 102 D N 0.594 121.040 120.400 0.076 0.000 2.837 102 D HA -0.216 4.424 4.640 0.000 0.000 0.195 102 D C -0.191 176.160 176.300 0.085 0.000 1.033 102 D CA 1.815 55.855 54.000 0.066 0.000 1.021 102 D CB -0.673 40.160 40.800 0.056 0.000 1.101 102 D HN 0.778 nan 8.370 nan 0.000 0.431 103 D N -0.967 119.512 120.400 0.132 0.000 2.784 103 D HA 0.561 5.201 4.640 0.000 0.000 0.256 103 D C 1.265 177.595 176.300 0.050 0.000 1.129 103 D CA 0.334 54.430 54.000 0.159 0.000 1.102 103 D CB 0.733 41.695 40.800 0.268 0.000 1.330 103 D HN -0.005 nan 8.370 nan 0.000 0.626 104 G N -0.489 108.229 108.800 -0.137 0.000 2.313 104 G HA2 0.187 4.147 3.960 0.000 0.000 0.283 104 G HA3 0.187 4.147 3.960 0.000 0.000 0.283 104 G C -0.203 174.272 174.900 -0.708 0.000 1.476 104 G CA 0.472 44.887 45.100 -1.141 0.000 1.054 104 G HN 0.824 nan 8.290 nan 0.000 0.550 105 N N -3.904 114.205 118.700 -0.985 0.000 2.928 105 N HA 0.252 4.992 4.740 0.000 0.000 0.247 105 N C -2.070 173.537 175.510 0.162 0.000 1.141 105 N CA -0.786 52.136 53.050 -0.213 0.000 0.977 105 N CB 1.073 39.409 38.487 -0.252 0.000 1.663 105 N HN 0.295 nan 8.380 nan 0.000 0.509 106 Y N 0.669 121.038 120.300 0.115 0.000 2.330 106 Y HA 0.618 5.168 4.550 0.000 0.000 0.336 106 Y C 0.374 176.234 175.900 -0.066 0.000 1.036 106 Y CA -0.871 57.316 58.100 0.146 0.000 1.125 106 Y CB 1.232 39.842 38.460 0.250 0.000 1.194 106 Y HN 0.756 nan 8.280 nan 0.000 0.469 107 K N 0.914 121.394 120.400 0.133 0.000 2.323 107 K HA 0.820 5.140 4.320 0.000 0.000 0.259 107 K C -0.406 176.213 176.600 0.032 0.000 0.947 107 K CA -0.812 55.487 56.287 0.021 0.000 0.819 107 K CB 0.955 33.447 32.500 -0.013 0.000 1.109 107 K HN 0.704 nan 8.250 nan 0.000 0.429 108 T N -2.293 112.281 114.554 0.032 0.000 2.893 108 T HA 0.827 5.177 4.350 0.000 0.000 0.293 108 T C -0.145 174.580 174.700 0.042 0.000 1.027 108 T CA -0.480 61.644 62.100 0.040 0.000 0.988 108 T CB 1.581 70.492 68.868 0.072 0.000 1.043 108 T HN 1.127 nan 8.240 nan 0.000 0.461 109 R N 0.569 121.088 120.500 0.032 0.000 2.388 109 R HA 0.944 5.284 4.340 0.000 0.000 0.314 109 R C -0.433 175.886 176.300 0.031 0.000 0.959 109 R CA -0.527 55.592 56.100 0.032 0.000 0.851 109 R CB 0.648 30.975 30.300 0.044 0.000 1.168 109 R HN 1.618 nan 8.270 nan 0.000 0.472 110 A N 1.284 124.126 122.820 0.037 0.000 2.549 110 A HA 0.772 5.092 4.320 0.000 0.000 0.297 110 A C -1.058 176.516 177.584 -0.017 0.000 1.061 110 A CA -0.627 51.421 52.037 0.018 0.000 0.690 110 A CB 1.556 20.574 19.000 0.029 0.000 1.287 110 A HN 0.708 nan 8.150 nan 0.000 0.402 111 E N 0.022 120.199 120.200 -0.040 0.000 2.183 111 E HA 0.530 4.880 4.350 0.000 0.000 0.271 111 E C -1.609 174.897 176.600 -0.156 0.000 0.919 111 E CA -0.627 55.720 56.400 -0.088 0.000 0.781 111 E CB 2.352 32.032 29.700 -0.034 0.000 1.140 111 E HN 0.584 nan 8.360 nan 0.000 0.402 112 V N 4.503 124.221 119.914 -0.327 0.000 2.569 112 V HA 0.631 4.751 4.120 0.000 0.000 0.301 112 V C -1.768 174.170 176.094 -0.260 0.000 1.044 112 V CA -0.381 61.722 62.300 -0.329 0.000 0.874 112 V CB 1.249 32.878 31.823 -0.323 0.000 1.002 112 V HN 0.673 nan 8.190 nan 0.000 0.424 113 K N 5.006 125.323 120.400 -0.138 0.000 2.617 113 K HA 0.572 4.892 4.320 0.000 0.000 0.293 113 K C -1.266 175.249 176.600 -0.142 0.000 1.034 113 K CA -0.819 55.409 56.287 -0.099 0.000 0.884 113 K CB 0.194 32.712 32.500 0.031 0.000 1.541 113 K HN 0.290 nan 8.250 nan 0.000 0.409 114 F N 1.293 121.269 119.950 0.043 0.000 2.495 114 F HA 0.397 4.924 4.527 0.000 0.000 0.365 114 F C 1.182 176.995 175.800 0.021 0.000 1.090 114 F CA 0.619 58.634 58.000 0.024 0.000 1.235 114 F CB 0.720 39.712 39.000 -0.013 0.000 1.119 114 F HN 0.688 nan 8.300 nan 0.000 0.562 115 E N 2.930 123.271 120.200 0.236 0.000 2.731 115 E HA 0.535 4.885 4.350 0.000 0.000 0.220 115 E C 0.739 177.419 176.600 0.134 0.000 1.087 115 E CA -0.133 56.352 56.400 0.142 0.000 1.020 115 E CB 0.092 29.849 29.700 0.095 0.000 1.339 115 E HN 1.064 nan 8.360 nan 0.000 0.444 116 G N 1.522 110.394 108.800 0.119 0.000 2.742 116 G HA2 -0.246 3.714 3.960 0.000 0.000 0.255 116 G HA3 -0.246 3.714 3.960 0.000 0.000 0.255 116 G C 0.312 175.224 174.900 0.020 0.000 1.322 116 G CA 0.534 45.665 45.100 0.050 0.000 0.967 116 G HN 1.207 nan 8.290 nan 0.000 0.556 117 D N 0.126 120.533 120.400 0.012 0.000 2.894 117 D HA 0.553 5.193 4.640 0.000 0.000 0.273 117 D C 0.199 176.601 176.300 0.170 0.000 1.328 117 D CA 0.343 54.312 54.000 -0.051 0.000 0.845 117 D CB 0.800 41.501 40.800 -0.165 0.000 1.072 117 D HN 0.449 nan 8.370 nan 0.000 0.484 118 T N 0.313 115.074 114.554 0.346 0.000 2.893 118 T HA 0.407 4.757 4.350 0.000 0.000 0.293 118 T C -1.047 173.866 174.700 0.356 0.000 1.027 118 T CA -0.695 61.592 62.100 0.311 0.000 0.988 118 T CB 1.612 70.578 68.868 0.164 0.000 1.043 118 T HN 0.170 nan 8.240 nan 0.000 0.461 119 L N 4.289 125.625 121.223 0.189 0.000 2.276 119 L HA 0.784 5.124 4.340 0.000 0.000 0.286 119 L C -0.706 176.193 176.870 0.048 0.000 1.061 119 L CA -0.171 54.628 54.840 -0.068 0.000 0.807 119 L CB 0.894 42.936 42.059 -0.028 0.000 1.177 119 L HN 0.399 nan 8.230 nan 0.000 0.429 120 V N 4.910 124.819 119.914 -0.009 0.000 2.876 120 V HA 0.451 4.571 4.120 0.000 0.000 0.312 120 V C -0.940 175.161 176.094 0.013 0.000 1.085 120 V CA -0.724 61.597 62.300 0.035 0.000 0.945 120 V CB 2.532 34.383 31.823 0.046 0.000 1.017 120 V HN 0.905 nan 8.190 nan 0.000 0.428 121 N N 4.788 123.520 118.700 0.053 0.000 2.518 121 N HA 0.519 5.259 4.740 0.000 0.000 0.254 121 N C -0.830 174.718 175.510 0.063 0.000 0.979 121 N CA -0.679 52.404 53.050 0.055 0.000 0.930 121 N CB 0.995 39.481 38.487 -0.002 0.000 1.152 121 N HN 0.566 nan 8.380 nan 0.000 0.505 122 R N 3.819 124.339 120.500 0.033 0.000 2.388 122 R HA 0.476 4.816 4.340 0.000 0.000 0.314 122 R C -0.890 175.428 176.300 0.030 0.000 0.959 122 R CA -0.642 55.481 56.100 0.038 0.000 0.851 122 R CB 1.120 31.439 30.300 0.031 0.000 1.168 122 R HN 0.571 nan 8.270 nan 0.000 0.472 123 I N 0.806 121.400 120.570 0.041 0.000 2.608 123 I HA 0.400 4.570 4.170 0.000 0.000 0.295 123 I C 0.216 176.343 176.117 0.017 0.000 1.049 123 I CA -0.843 60.477 61.300 0.034 0.000 1.063 123 I CB 2.148 40.178 38.000 0.051 0.000 1.248 123 I HN 0.528 nan 8.210 nan 0.000 0.424 124 E N 5.713 125.915 120.200 0.004 0.000 2.129 124 E HA 0.671 5.021 4.350 0.000 0.000 0.268 124 E C -1.439 175.138 176.600 -0.038 0.000 0.900 124 E CA -0.630 55.756 56.400 -0.023 0.000 0.755 124 E CB 1.945 31.631 29.700 -0.023 0.000 1.117 124 E HN 0.628 nan 8.360 nan 0.000 0.410 125 L N 1.679 122.853 121.223 -0.081 0.000 2.305 125 L HA 0.751 5.091 4.340 0.000 0.000 0.284 125 L C 0.114 176.894 176.870 -0.149 0.000 1.013 125 L CA -0.395 54.377 54.840 -0.114 0.000 0.819 125 L CB 1.500 43.491 42.059 -0.113 0.000 1.227 125 L HN 0.585 nan 8.230 nan 0.000 0.417 126 K N 3.701 124.050 120.400 -0.085 0.000 2.559 126 K HA 0.789 5.109 4.320 0.000 0.000 0.249 126 K C -0.321 176.333 176.600 0.089 0.000 0.958 126 K CA -0.033 56.239 56.287 -0.026 0.000 0.901 126 K CB 1.369 nan 32.500 nan 0.000 1.124 126 K HN 0.800 nan 8.250 nan 0.000 0.437 127 G N 1.425 110.340 108.800 0.191 0.000 2.416 127 G HA2 0.788 4.748 3.960 0.000 0.000 0.329 127 G HA3 0.788 4.748 3.960 0.000 0.000 0.329 127 G C -0.534 174.635 174.900 0.449 0.000 1.173 127 G CA -0.471 44.978 45.100 0.582 0.000 0.929 127 G HN 1.250 nan 8.290 nan 0.000 0.475 128 I N -2.896 117.803 120.570 0.215 0.000 3.004 128 I HA 0.830 5.000 4.170 0.000 0.000 0.305 128 I C 0.327 176.262 176.117 -0.303 0.000 1.312 128 I CA -0.369 60.948 61.300 0.029 0.000 0.992 128 I CB 1.582 39.597 38.000 0.026 0.000 1.282 128 I HN 1.022 nan 8.210 nan 0.000 0.449 129 D N 1.022 121.350 120.400 -0.120 0.000 3.091 129 D HA -0.189 4.451 4.640 0.000 0.000 0.216 129 D C -0.228 175.974 176.300 -0.164 0.000 1.129 129 D CA 1.265 55.185 54.000 -0.134 0.000 0.913 129 D CB -2.313 38.395 40.800 -0.153 0.000 1.101 129 D HN 0.665 nan 8.370 nan 0.000 0.426 130 F N -0.614 119.374 119.950 0.063 0.000 2.480 130 F HA 0.551 5.078 4.527 0.000 0.000 0.319 130 F C 1.272 177.083 175.800 0.019 0.000 1.230 130 F CA 0.182 58.205 58.000 0.039 0.000 1.285 130 F CB 0.761 39.774 39.000 0.023 0.000 1.208 130 F HN 0.026 nan 8.300 nan 0.000 0.579 131 K N 0.795 121.346 120.400 0.252 0.000 2.389 131 K HA 0.301 4.621 4.320 0.000 0.000 0.261 131 K C 0.743 177.383 176.600 0.066 0.000 1.014 131 K CA 0.169 56.527 56.287 0.119 0.000 0.920 131 K CB 1.207 33.762 32.500 0.091 0.000 1.149 131 K HN 0.618 nan 8.250 nan 0.000 0.444 132 E N 2.279 122.511 120.200 0.053 0.000 2.147 132 E HA -0.255 4.095 4.350 0.000 0.000 0.199 132 E C 0.604 177.202 176.600 -0.003 0.000 1.005 132 E CA 2.385 58.798 56.400 0.021 0.000 0.810 132 E CB -0.726 28.996 29.700 0.037 0.000 0.736 132 E HN 0.792 nan 8.360 nan 0.000 0.460 133 D N -1.514 118.891 120.400 0.008 0.000 2.369 133 D HA 0.298 4.938 4.640 0.000 0.000 0.211 133 D C 1.090 177.388 176.300 -0.004 0.000 1.077 133 D CA 0.295 54.296 54.000 0.003 0.000 0.842 133 D CB -0.027 40.781 40.800 0.014 0.000 0.947 133 D HN 0.469 nan 8.370 nan 0.000 0.509 134 G N 0.362 109.160 108.800 -0.003 0.000 2.594 134 G HA2 -0.060 3.900 3.960 0.000 0.000 0.243 134 G HA3 -0.060 3.900 3.960 0.000 0.000 0.243 134 G C 0.971 175.836 174.900 -0.059 0.000 1.229 134 G CA -0.499 44.599 45.100 -0.003 0.000 0.843 134 G HN -0.086 nan 8.290 nan 0.000 0.578 135 N N 0.320 118.989 118.700 -0.051 0.000 2.137 135 N HA -0.155 4.585 4.740 0.000 0.000 0.190 135 N C 2.172 177.555 175.510 -0.212 0.000 1.017 135 N CA 1.085 54.084 53.050 -0.086 0.000 0.859 135 N CB -0.158 38.307 38.487 -0.037 0.000 1.002 135 N HN 0.451 nan 8.380 nan 0.000 0.428 136 I N 1.050 121.436 120.570 -0.306 0.000 2.133 136 I HA -0.221 3.949 4.170 0.000 0.000 0.238 136 I C 2.163 177.895 176.117 -0.640 0.000 1.074 136 I CA 0.581 61.550 61.300 -0.551 0.000 1.342 136 I CB -0.954 36.611 38.000 -0.726 0.000 1.053 136 I HN 0.040 nan 8.210 nan 0.000 0.404 137 L N -0.009 120.956 121.223 -0.431 0.000 2.034 137 L HA -0.129 4.211 4.340 0.000 0.000 0.217 137 L C 1.996 178.699 176.870 -0.279 0.000 1.077 137 L CA 2.353 56.999 54.840 -0.322 0.000 0.769 137 L CB -2.033 39.829 42.059 -0.329 0.000 0.890 137 L HN 0.242 nan 8.230 nan 0.000 0.435 138 G N -3.608 105.067 108.800 -0.208 0.000 3.324 138 G HA2 0.164 4.124 3.960 0.000 0.000 0.251 138 G HA3 0.164 4.124 3.960 0.000 0.000 0.251 138 G C -0.272 174.659 174.900 0.050 0.000 1.072 138 G CA 0.020 45.099 45.100 -0.035 0.000 0.787 138 G HN 0.641 nan 8.290 nan 0.000 0.537 139 H N -0.971 118.020 119.070 -0.131 0.000 2.935 139 H HA -0.178 4.378 4.556 0.000 0.000 0.341 139 H C 1.456 176.743 175.328 -0.069 0.000 1.161 139 H CA 0.925 56.904 56.048 -0.115 0.000 1.135 139 H CB -1.554 28.142 29.762 -0.110 0.000 1.605 139 H HN 0.568 nan 8.280 nan 0.000 0.409 140 K N 1.718 122.109 120.400 -0.015 0.000 2.379 140 K HA 0.259 4.579 4.320 0.000 0.000 0.194 140 K C 1.268 177.883 176.600 0.026 0.000 1.031 140 K CA 0.552 56.844 56.287 0.009 0.000 1.037 140 K CB 0.670 nan 32.500 nan 0.000 0.824 140 K HN 0.385 nan 8.250 nan 0.000 0.516 141 L N 2.835 124.067 121.223 0.014 0.000 2.367 141 L HA 0.202 4.542 4.340 0.000 0.000 0.275 141 L C 0.390 177.321 176.870 0.101 0.000 1.129 141 L CA -0.784 54.083 54.840 0.046 0.000 0.839 141 L CB 0.861 42.918 42.059 -0.003 0.000 1.133 141 L HN 0.472 nan 8.230 nan 0.000 0.453 142 E N 1.696 121.967 120.200 0.119 0.000 2.391 142 E HA -0.029 4.321 4.350 0.000 0.000 0.255 142 E C -0.867 175.875 176.600 0.238 0.000 1.187 142 E CA -0.549 55.942 56.400 0.152 0.000 0.941 142 E CB 0.492 30.265 29.700 0.123 0.000 1.010 142 E HN 0.410 nan 8.360 nan 0.000 0.458 143 Y N 2.740 123.094 120.300 0.091 0.000 2.735 143 Y HA 0.116 4.666 4.550 0.000 0.000 0.354 143 Y C -0.892 175.083 175.900 0.126 0.000 1.288 143 Y CA -0.545 57.621 58.100 0.110 0.000 1.836 143 Y CB -1.028 37.477 38.460 0.075 0.000 1.920 143 Y HN 0.513 nan 8.280 nan 0.000 0.438 144 N N 0.211 118.954 118.700 0.072 0.000 3.204 144 N HA 0.434 5.174 4.740 0.000 0.000 0.285 144 N C -2.206 173.413 175.510 0.182 0.000 1.536 144 N CA -1.009 52.070 53.050 0.048 0.000 0.832 144 N CB 1.558 40.093 38.487 0.081 0.000 1.645 144 N HN 0.093 nan 8.380 nan 0.000 0.586 145 Y N -1.016 119.293 120.300 0.016 0.000 2.521 145 Y HA 0.416 4.966 4.550 0.000 0.000 0.328 145 Y C -1.269 174.669 175.900 0.063 0.000 1.151 145 Y CA -0.801 57.347 58.100 0.080 0.000 1.054 145 Y CB 1.661 40.165 38.460 0.072 0.000 1.338 145 Y HN 0.557 nan 8.280 nan 0.000 0.453 146 N N 1.511 120.232 118.700 0.036 0.000 2.448 146 N HA 0.442 5.182 4.740 0.000 0.000 0.274 146 N C -1.211 174.319 175.510 0.034 0.000 1.239 146 N CA -0.178 52.838 53.050 -0.057 0.000 0.982 146 N CB 1.144 39.445 38.487 -0.310 0.000 1.199 146 N HN 0.490 nan 8.380 nan 0.000 0.576 147 C N 0.082 119.254 119.300 -0.214 0.000 2.358 147 C HA 0.557 5.017 4.460 0.000 0.000 0.342 147 C C -0.033 174.711 174.990 -0.410 0.000 1.234 147 C CA -0.231 58.711 59.018 -0.125 0.000 1.969 147 C CB -0.415 27.269 27.740 -0.094 0.000 2.346 147 C HN 0.706 nan 8.230 nan 0.000 0.525 148 H N -0.219 118.836 119.070 -0.025 0.000 2.966 148 H HA 0.397 4.953 4.556 0.000 0.000 0.330 148 H C -0.949 174.320 175.328 -0.098 0.000 1.292 148 H CA -0.635 55.374 56.048 -0.066 0.000 1.127 148 H CB 0.931 30.633 29.762 -0.099 0.000 1.863 148 H HN 0.613 nan 8.280 nan 0.000 0.543 149 N N 0.570 119.279 118.700 0.016 0.000 2.518 149 N HA 0.373 5.113 4.740 0.000 0.000 0.254 149 N C -1.277 174.059 175.510 -0.291 0.000 0.979 149 N CA -0.528 52.428 53.050 -0.156 0.000 0.930 149 N CB 2.037 40.231 38.487 -0.489 0.000 1.152 149 N HN 0.084 nan 8.380 nan 0.000 0.505 150 V N 2.851 122.592 119.914 -0.289 0.000 2.408 150 V HA 0.133 4.253 4.120 0.000 0.000 0.267 150 V C -0.420 175.608 176.094 -0.110 0.000 1.047 150 V CA -0.400 61.740 62.300 -0.268 0.000 0.937 150 V CB -0.920 30.642 31.823 -0.435 0.000 0.999 150 V HN 0.533 nan 8.190 nan 0.000 0.472 151 Y N 5.642 126.060 120.300 0.197 0.000 2.336 151 Y HA 0.649 5.199 4.550 0.000 0.000 0.335 151 Y C 0.151 176.132 175.900 0.135 0.000 1.046 151 Y CA -0.470 57.727 58.100 0.161 0.000 1.198 151 Y CB 0.936 39.462 38.460 0.110 0.000 1.182 151 Y HN 0.533 nan 8.280 nan 0.000 0.502 152 I N 4.734 125.409 120.570 0.175 0.000 2.689 152 I HA 0.641 4.811 4.170 0.000 0.000 0.299 152 I C -0.351 175.873 176.117 0.179 0.000 1.059 152 I CA -1.028 60.358 61.300 0.143 0.000 1.055 152 I CB 1.997 40.071 38.000 0.122 0.000 1.243 152 I HN 0.529 nan 8.210 nan 0.000 0.425 153 M N 3.211 122.888 119.600 0.128 0.000 2.880 153 M HA 0.825 5.305 4.480 0.000 0.000 0.269 153 M C -1.933 174.372 176.300 0.007 0.000 1.248 153 M CA -0.805 54.551 55.300 0.094 0.000 0.821 153 M CB 1.582 34.238 32.600 0.093 0.000 1.650 153 M HN 0.725 nan 8.290 nan 0.000 0.479 154 A N 1.670 124.484 122.820 -0.010 0.000 2.409 154 A HA 0.476 4.796 4.320 0.000 0.000 0.267 154 A C -0.469 177.091 177.584 -0.039 0.000 1.127 154 A CA 0.059 52.069 52.037 -0.045 0.000 0.795 154 A CB -0.438 18.503 19.000 -0.100 0.000 1.061 154 A HN 0.690 nan 8.150 nan 0.000 0.502 155 D N 2.974 123.336 120.400 -0.064 0.000 2.930 155 D HA 0.401 5.041 4.640 0.000 0.000 0.304 155 D C 1.554 177.828 176.300 -0.043 0.000 1.298 155 D CA 0.516 54.486 54.000 -0.050 0.000 0.949 155 D CB 0.146 40.908 40.800 -0.063 0.000 1.013 155 D HN 0.646 nan 8.370 nan 0.000 0.510 156 K N 0.762 121.145 120.400 -0.029 0.000 2.005 156 K HA -0.247 4.073 4.320 0.000 0.000 0.229 156 K C 1.462 178.054 176.600 -0.013 0.000 1.050 156 K CA 2.401 58.678 56.287 -0.018 0.000 0.994 156 K CB -1.945 30.549 32.500 -0.010 0.000 0.736 156 K HN 0.554 nan 8.250 nan 0.000 0.448 157 Q N 0.540 120.334 119.800 -0.010 0.000 2.337 157 Q HA 0.482 4.822 4.340 0.000 0.000 0.255 157 Q C 1.129 177.124 176.000 -0.009 0.000 1.205 157 Q CA 1.805 57.605 55.803 -0.005 0.000 0.902 157 Q CB -1.091 27.645 28.738 -0.004 0.000 1.433 157 Q HN 1.648 nan 8.270 nan 0.000 0.471 158 K N 0.390 120.787 120.400 -0.004 0.000 0.935 158 K HA -0.054 4.266 4.320 0.000 0.000 0.060 158 K C 0.982 177.585 176.600 0.004 0.000 2.436 158 K CA 1.267 57.551 56.287 -0.005 0.000 0.971 158 K CB -1.341 nan 32.500 nan 0.000 2.719 158 K HN 1.143 nan 8.250 nan 0.000 0.315 159 N N -2.632 116.068 118.700 0.001 0.000 2.824 159 N HA -0.116 4.624 4.740 0.000 0.000 0.167 159 N C 0.966 176.489 175.510 0.022 0.000 1.603 159 N CA 2.310 55.381 53.050 0.035 0.000 2.474 159 N CB -1.494 37.028 38.487 0.058 0.000 1.239 159 N HN 1.186 nan 8.380 nan 0.000 0.867 160 G N -0.437 108.289 108.800 -0.124 0.000 3.410 160 G HA2 0.758 4.718 3.960 0.000 0.000 0.189 160 G HA3 0.758 4.718 3.960 0.000 0.000 0.189 160 G C -0.460 174.121 174.900 -0.530 0.000 1.404 160 G CA 0.286 45.090 45.100 -0.493 0.000 0.898 160 G HN 0.297 nan 8.290 nan 0.000 0.650 161 I N -3.123 117.103 120.570 -0.574 0.000 3.279 161 I HA 0.679 4.849 4.170 0.000 0.000 0.315 161 I C -1.286 174.722 176.117 -0.182 0.000 1.225 161 I CA -1.325 59.754 61.300 -0.369 0.000 0.947 161 I CB 2.393 40.108 38.000 -0.474 0.000 1.293 161 I HN 0.117 nan 8.210 nan 0.000 0.468 162 K N 1.895 122.252 120.400 -0.072 0.000 2.389 162 K HA 0.699 5.019 4.320 0.000 0.000 0.261 162 K C -1.461 175.194 176.600 0.092 0.000 1.014 162 K CA -0.433 55.867 56.287 0.022 0.000 0.920 162 K CB 1.054 33.576 32.500 0.037 0.000 1.149 162 K HN 0.563 nan 8.250 nan 0.000 0.444 163 V N 4.043 124.044 119.914 0.146 0.000 2.547 163 V HA 0.623 4.743 4.120 0.000 0.000 0.299 163 V C -0.554 175.685 176.094 0.242 0.000 1.040 163 V CA -0.976 61.475 62.300 0.252 0.000 0.913 163 V CB 1.523 33.564 31.823 0.363 0.000 0.992 163 V HN 0.965 nan 8.190 nan 0.000 0.449 164 N N 2.436 121.327 118.700 0.318 0.000 2.636 164 N HA 0.795 5.535 4.740 0.000 0.000 0.261 164 N C -1.030 174.670 175.510 0.318 0.000 1.195 164 N CA -0.830 52.286 53.050 0.110 0.000 0.902 164 N CB 2.154 40.667 38.487 0.044 0.000 1.627 164 N HN 0.627 nan 8.380 nan 0.000 0.491 165 F N -2.681 117.276 119.950 0.013 0.000 2.900 165 F HA 0.600 5.127 4.527 0.000 0.000 0.321 165 F C -1.972 173.796 175.800 -0.053 0.000 1.160 165 F CA -1.162 56.851 58.000 0.022 0.000 0.890 165 F CB 1.322 40.325 39.000 0.005 0.000 1.334 165 F HN 0.386 nan 8.300 nan 0.000 0.459 166 K N 2.358 122.875 120.400 0.195 0.000 2.502 166 K HA 0.555 4.875 4.320 0.000 0.000 0.254 166 K C -1.510 175.108 176.600 0.029 0.000 0.947 166 K CA -0.740 55.586 56.287 0.065 0.000 0.834 166 K CB 2.451 34.977 32.500 0.044 0.000 1.112 166 K HN 0.434 nan 8.250 nan 0.000 0.427 167 I N 3.245 123.752 120.570 -0.105 0.000 2.342 167 I HA 0.235 4.405 4.170 0.000 0.000 0.291 167 I C 0.251 176.217 176.117 -0.251 0.000 1.010 167 I CA -0.516 60.531 61.300 -0.422 0.000 1.308 167 I CB 0.929 38.634 38.000 -0.492 0.000 1.400 167 I HN 0.438 nan 8.210 nan 0.000 0.488 168 R N 5.639 126.105 120.500 -0.057 0.000 2.215 168 R HA 0.348 4.688 4.340 0.000 0.000 0.336 168 R C -0.665 175.517 176.300 -0.196 0.000 0.996 168 R CA -0.586 55.481 56.100 -0.054 0.000 0.847 168 R CB 0.943 31.270 30.300 0.044 0.000 1.127 168 R HN 0.449 nan 8.270 nan 0.000 0.465 169 H N 2.494 121.580 119.070 0.028 0.000 2.597 169 H HA 0.164 4.720 4.556 0.000 0.000 0.303 169 H C -0.201 175.140 175.328 0.021 0.000 1.057 169 H CA -0.603 55.446 56.048 0.002 0.000 1.261 169 H CB 0.876 30.669 29.762 0.052 0.000 1.397 169 H HN 0.430 nan 8.280 nan 0.000 0.461 170 N N 4.052 122.826 118.700 0.124 0.000 2.447 170 N HA 0.001 4.741 4.740 0.000 0.000 0.263 170 N C 0.163 175.731 175.510 0.095 0.000 1.226 170 N CA 0.257 53.360 53.050 0.088 0.000 0.906 170 N CB 1.214 39.740 38.487 0.065 0.000 1.060 170 N HN 0.417 nan 8.380 nan 0.000 0.468 171 I N 1.364 121.979 120.570 0.076 0.000 2.488 171 I HA -0.016 4.154 4.170 0.000 0.000 0.299 171 I C 2.013 178.161 176.117 0.053 0.000 0.984 171 I CA -0.430 60.908 61.300 0.063 0.000 1.250 171 I CB 1.287 39.319 38.000 0.054 0.000 1.389 171 I HN 0.563 nan 8.210 nan 0.000 0.488 172 E N 3.875 124.105 120.200 0.049 0.000 2.130 172 E HA -0.308 4.042 4.350 0.000 0.000 0.196 172 E C 0.862 177.483 176.600 0.035 0.000 0.998 172 E CA 1.877 58.304 56.400 0.044 0.000 0.806 172 E CB -0.306 29.420 29.700 0.042 0.000 0.738 172 E HN 0.789 nan 8.360 nan 0.000 0.459 173 D N -0.121 120.297 120.400 0.031 0.000 2.378 173 D HA -0.040 4.600 4.640 0.000 0.000 0.222 173 D C 1.433 177.749 176.300 0.026 0.000 0.980 173 D CA 1.121 55.136 54.000 0.026 0.000 0.907 173 D CB 0.175 40.989 40.800 0.023 0.000 0.899 173 D HN 0.508 nan 8.370 nan 0.000 0.527 174 G N -0.222 108.596 108.800 0.030 0.000 2.201 174 G HA2 -0.261 3.700 3.960 0.000 0.000 0.212 174 G HA3 -0.261 3.700 3.960 0.000 0.000 0.212 174 G C 0.517 175.434 174.900 0.028 0.000 0.994 174 G CA 0.407 45.523 45.100 0.027 0.000 0.644 174 G HN 0.762 nan 8.290 nan 0.000 0.508 175 S N -1.167 114.552 115.700 0.032 0.000 2.607 175 S HA 0.841 5.311 4.470 0.000 0.000 0.272 175 S C -0.028 174.599 174.600 0.045 0.000 1.166 175 S CA -0.070 58.151 58.200 0.034 0.000 1.021 175 S CB 2.301 65.521 63.200 0.034 0.000 1.113 175 S HN 1.354 nan 8.310 nan 0.000 0.531 176 V N 0.440 120.384 119.914 0.051 0.000 2.924 176 V HA 0.433 4.553 4.120 0.000 0.000 0.300 176 V C -1.487 174.656 176.094 0.081 0.000 1.227 176 V CA -0.574 61.766 62.300 0.067 0.000 0.954 176 V CB 2.105 33.957 31.823 0.048 0.000 1.055 176 V HN 0.991 nan 8.190 nan 0.000 0.429 177 Q N 3.180 123.055 119.800 0.125 0.000 2.293 177 Q HA 0.627 4.967 4.340 0.000 0.000 0.261 177 Q C -1.067 175.041 176.000 0.180 0.000 0.960 177 Q CA -0.690 55.211 55.803 0.162 0.000 0.882 177 Q CB 1.928 30.788 28.738 0.204 0.000 1.275 177 Q HN 0.689 nan 8.270 nan 0.000 0.445 178 L N 2.952 124.255 121.223 0.132 0.000 2.464 178 L HA 0.558 4.898 4.340 0.000 0.000 0.264 178 L C -0.981 175.960 176.870 0.118 0.000 1.199 178 L CA 0.546 55.438 54.840 0.087 0.000 0.818 178 L CB 1.310 43.394 42.059 0.041 0.000 1.102 178 L HN 0.747 nan 8.230 nan 0.000 0.473 179 A N 2.821 125.663 122.820 0.038 0.000 2.768 179 A HA 0.322 4.642 4.320 0.000 0.000 0.299 179 A C -1.133 176.445 177.584 -0.010 0.000 1.171 179 A CA -0.601 51.395 52.037 -0.069 0.000 0.759 179 A CB 0.030 19.118 19.000 0.148 0.000 1.267 179 A HN 0.591 nan 8.150 nan 0.000 0.421 180 D N 1.686 122.016 120.400 -0.117 0.000 2.344 180 D HA 0.303 4.943 4.640 0.000 0.000 0.253 180 D C -0.145 175.928 176.300 -0.379 0.000 1.255 180 D CA 0.629 54.524 54.000 -0.176 0.000 0.894 180 D CB 0.117 40.846 40.800 -0.119 0.000 1.067 180 D HN 0.556 nan 8.370 nan 0.000 0.492 181 H N 2.457 121.082 119.070 -0.742 0.000 2.525 181 H HA 0.298 4.854 4.556 0.000 0.000 0.339 181 H C -0.664 174.038 175.328 -1.044 0.000 1.109 181 H CA 0.068 55.571 56.048 -0.909 0.000 1.352 181 H CB 0.550 29.344 29.762 -1.612 0.000 1.461 181 H HN 0.316 nan 8.280 nan 0.000 0.533 182 Y N 1.312 121.515 120.300 -0.161 0.000 2.349 182 Y HA 0.257 4.807 4.550 0.000 0.000 0.324 182 Y C -0.192 175.695 175.900 -0.022 0.000 1.005 182 Y CA -0.669 57.400 58.100 -0.051 0.000 1.240 182 Y CB 1.261 39.729 38.460 0.014 0.000 1.117 182 Y HN 0.535 nan 8.280 nan 0.000 0.463 183 Q N 3.416 123.315 119.800 0.165 0.000 2.356 183 Q HA 0.511 4.851 4.340 0.000 0.000 0.270 183 Q C -1.473 174.616 176.000 0.148 0.000 1.058 183 Q CA -1.031 54.875 55.803 0.171 0.000 0.802 183 Q CB 1.788 30.671 28.738 0.241 0.000 1.303 183 Q HN 0.583 nan 8.270 nan 0.000 0.444 184 Q N 2.603 122.479 119.800 0.128 0.000 2.331 184 Q HA 0.460 4.800 4.340 0.000 0.000 0.267 184 Q C -1.343 174.723 176.000 0.111 0.000 1.006 184 Q CA -0.715 55.138 55.803 0.083 0.000 0.818 184 Q CB 1.473 30.246 28.738 0.058 0.000 1.276 184 Q HN 0.498 nan 8.270 nan 0.000 0.450 185 N N 1.154 119.874 118.700 0.033 0.000 2.479 185 N HA 0.456 5.196 4.740 0.000 0.000 0.261 185 N C -1.362 174.156 175.510 0.013 0.000 0.979 185 N CA -0.081 53.011 53.050 0.069 0.000 0.930 185 N CB 1.661 40.044 38.487 -0.172 0.000 1.172 185 N HN 0.393 nan 8.380 nan 0.000 0.499 186 T N 2.432 117.125 114.554 0.232 0.000 2.861 186 T HA 0.441 4.791 4.350 0.000 0.000 0.287 186 T C -2.764 172.157 174.700 0.369 0.000 1.003 186 T CA -1.496 60.740 62.100 0.226 0.000 0.977 186 T CB 1.938 70.882 68.868 0.127 0.000 0.996 186 T HN 0.205 nan 8.240 nan 0.000 0.448 187 P HA 0.166 nan 4.420 nan 0.000 0.258 187 P C 0.485 177.899 177.300 0.190 0.000 1.187 187 P CA 0.102 63.367 63.100 0.274 0.000 0.767 187 P CB 0.300 32.120 31.700 0.200 0.000 0.770 188 I N 1.585 122.265 120.570 0.184 0.000 3.176 188 I HA -0.032 4.138 4.170 0.000 0.000 0.275 188 I C 1.544 177.715 176.117 0.090 0.000 1.298 188 I CA 0.873 62.249 61.300 0.126 0.000 1.445 188 I CB -0.191 37.876 38.000 0.111 0.000 1.075 188 I HN 0.449 nan 8.210 nan 0.000 0.482 189 G N 0.564 109.414 108.800 0.084 0.000 3.252 189 G HA2 0.296 4.256 3.960 0.000 0.000 0.181 189 G HA3 0.296 4.256 3.960 0.000 0.000 0.181 189 G C -0.529 174.402 174.900 0.050 0.000 1.187 189 G CA 0.137 45.272 45.100 0.059 0.000 0.886 189 G HN 0.247 nan 8.290 nan 0.000 0.615 190 D N -1.650 118.772 120.400 0.036 0.000 2.497 190 D HA 0.218 4.858 4.640 0.000 0.000 0.256 190 D C 1.001 177.314 176.300 0.021 0.000 1.273 190 D CA 0.234 54.253 54.000 0.031 0.000 0.812 190 D CB -0.028 40.788 40.800 0.027 0.000 1.190 190 D HN 0.643 nan 8.370 nan 0.000 0.524 191 G N 1.931 110.739 108.800 0.013 0.000 2.415 191 G HA2 0.487 4.447 3.960 0.000 0.000 0.269 191 G HA3 0.487 4.447 3.960 0.000 0.000 0.269 191 G C -2.045 172.854 174.900 -0.002 0.000 1.209 191 G CA -1.065 44.037 45.100 0.004 0.000 0.835 191 G HN -0.066 nan 8.290 nan 0.000 0.534 192 P HA 0.018 nan 4.420 nan 0.000 0.261 192 P C -0.418 176.869 177.300 -0.021 0.000 1.158 192 P CA 0.026 63.125 63.100 -0.002 0.000 0.758 192 P CB 0.709 32.408 31.700 -0.003 0.000 0.763 193 V N 4.397 124.303 119.914 -0.013 0.000 2.769 193 V HA 0.230 4.350 4.120 0.000 0.000 0.312 193 V C 0.526 176.613 176.094 -0.011 0.000 1.061 193 V CA -1.124 61.143 62.300 -0.056 0.000 0.931 193 V CB 2.064 33.864 31.823 -0.037 0.000 1.010 193 V HN 0.404 nan 8.190 nan 0.000 0.433 194 L N 5.228 126.417 121.223 -0.055 0.000 2.530 194 L HA 0.235 4.575 4.340 0.000 0.000 0.273 194 L C -0.181 176.733 176.870 0.074 0.000 1.141 194 L CA 0.290 55.123 54.840 -0.011 0.000 0.905 194 L CB 0.067 42.085 42.059 -0.069 0.000 1.202 194 L HN 0.437 nan 8.230 nan 0.000 0.473 195 L N 6.542 127.804 121.223 0.066 0.000 2.326 195 L HA 0.399 4.739 4.340 0.000 0.000 0.278 195 L C -2.035 174.838 176.870 0.005 0.000 1.092 195 L CA -1.717 53.151 54.840 0.046 0.000 0.810 195 L CB 1.404 43.470 42.059 0.012 0.000 1.153 195 L HN 0.355 nan 8.230 nan 0.000 0.439 196 P HA 0.305 nan 4.420 nan 0.000 0.290 196 P C -1.039 176.150 177.300 -0.185 0.000 1.275 196 P CA -0.697 62.339 63.100 -0.107 0.000 0.841 196 P CB 1.341 33.074 31.700 0.055 0.000 1.042 197 D N -0.238 119.879 120.400 -0.472 0.000 2.325 197 D HA 0.141 4.781 4.640 0.000 0.000 0.262 197 D C 0.919 177.184 176.300 -0.059 0.000 1.263 197 D CA 0.248 54.066 54.000 -0.303 0.000 1.020 197 D CB -0.283 40.240 40.800 -0.462 0.000 1.117 197 D HN 0.439 nan 8.370 nan 0.000 0.545 198 N N -0.106 118.615 118.700 0.035 0.000 2.472 198 N HA 0.439 5.179 4.740 0.000 0.000 0.277 198 N C -0.021 175.683 175.510 0.323 0.000 1.081 198 N CA -0.272 52.886 53.050 0.180 0.000 0.973 198 N CB 0.214 nan 38.487 nan 0.000 1.105 198 N HN 0.615 nan 8.380 nan 0.000 0.470 199 H N -1.494 117.694 119.070 0.197 0.000 2.849 199 H HA 0.489 5.045 4.556 0.000 0.000 0.271 199 H C -1.287 174.239 175.328 0.330 0.000 1.461 199 H CA -0.665 55.535 56.048 0.253 0.000 1.146 199 H CB 0.131 29.984 29.762 0.152 0.000 1.834 199 H HN 0.800 nan 8.280 nan 0.000 0.555 200 Y N -0.261 119.839 120.300 -0.333 0.000 2.829 200 Y HA 0.705 5.255 4.550 0.000 0.000 0.322 200 Y C -1.934 173.718 175.900 -0.413 0.000 1.357 200 Y CA -1.499 56.322 58.100 -0.464 0.000 1.081 200 Y CB 1.125 39.190 38.460 -0.658 0.000 1.339 200 Y HN 0.422 nan 8.280 nan 0.000 0.469 201 L N 0.984 121.981 121.223 -0.377 0.000 2.404 201 L HA 0.540 4.880 4.340 0.000 0.000 0.272 201 L C -0.170 176.574 176.870 -0.211 0.000 0.980 201 L CA -0.931 53.683 54.840 -0.376 0.000 0.836 201 L CB 1.677 43.558 42.059 -0.297 0.000 1.238 201 L HN 0.658 nan 8.230 nan 0.000 0.408 202 S N 1.594 117.175 115.700 -0.198 0.000 2.414 202 S HA 0.509 4.979 4.470 0.000 0.000 0.290 202 S C -0.002 174.565 174.600 -0.055 0.000 1.160 202 S CA -0.163 58.007 58.200 -0.049 0.000 1.069 202 S CB -0.281 62.914 63.200 -0.009 0.000 1.012 202 S HN 0.685 nan 8.310 nan 0.000 0.510 203 T N 5.097 119.634 114.554 -0.030 0.000 2.823 203 T HA 0.608 4.958 4.350 0.000 0.000 0.279 203 T C -0.385 174.357 174.700 0.071 0.000 0.998 203 T CA -0.719 61.380 62.100 -0.001 0.000 0.994 203 T CB 0.558 69.400 68.868 -0.042 0.000 0.960 203 T HN 0.779 nan 8.240 nan 0.000 0.448 204 C N 1.203 120.568 119.300 0.108 0.000 2.547 204 C HA 0.909 5.369 4.460 0.000 0.000 0.313 204 C C -0.196 174.906 174.990 0.187 0.000 1.191 204 C CA -1.052 58.061 59.018 0.159 0.000 1.474 204 C CB 0.736 28.551 27.740 0.125 0.000 2.081 204 C HN 0.825 nan 8.230 nan 0.000 0.476 205 S N 0.711 116.506 115.700 0.159 0.000 2.541 205 S HA 0.880 5.350 4.470 0.000 0.000 0.280 205 S C -0.603 174.044 174.600 0.079 0.000 1.112 205 S CA -0.377 57.858 58.200 0.057 0.000 0.925 205 S CB 1.785 64.888 63.200 -0.161 0.000 1.067 205 S HN 1.378 nan 8.310 nan 0.000 0.479 206 A N 3.054 125.910 122.820 0.061 0.000 2.311 206 A HA 0.719 5.039 4.320 0.000 0.000 0.306 206 A C -0.754 176.803 177.584 -0.045 0.000 1.189 206 A CA -0.579 51.479 52.037 0.036 0.000 0.791 206 A CB 0.413 19.464 19.000 0.085 0.000 1.172 206 A HN 0.797 nan 8.150 nan 0.000 0.481 207 L N 2.652 123.794 121.223 -0.137 0.000 2.312 207 L HA 0.654 4.994 4.340 0.000 0.000 0.281 207 L C 0.677 177.449 176.870 -0.164 0.000 1.070 207 L CA -0.141 54.517 54.840 -0.303 0.000 0.805 207 L CB 1.648 43.210 42.059 -0.828 0.000 1.174 207 L HN 0.947 nan 8.230 nan 0.000 0.434 208 S N 2.500 118.210 115.700 0.017 0.000 2.688 208 S HA 0.643 5.113 4.470 0.000 0.000 0.275 208 S C -1.220 173.539 174.600 0.264 0.000 1.175 208 S CA -1.115 57.200 58.200 0.191 0.000 0.818 208 S CB 2.639 65.894 63.200 0.091 0.000 1.157 208 S HN 0.437 nan 8.310 nan 0.000 0.482 209 K N 0.194 120.709 120.400 0.191 0.000 2.350 209 K HA 0.443 4.763 4.320 0.000 0.000 0.241 209 K C -1.631 175.102 176.600 0.221 0.000 0.994 209 K CA -0.689 55.698 56.287 0.166 0.000 0.839 209 K CB 1.541 34.058 32.500 0.028 0.000 1.244 209 K HN 0.753 nan 8.250 nan 0.000 0.443 210 D N 2.541 123.185 120.400 0.406 0.000 2.393 210 D HA 0.137 4.777 4.640 0.000 0.000 0.232 210 D C -1.629 174.700 176.300 0.048 0.000 1.192 210 D CA -2.213 51.819 54.000 0.053 0.000 0.882 210 D CB 1.004 41.638 40.800 -0.276 0.000 1.038 210 D HN 0.067 nan 8.370 nan 0.000 0.499 211 P HA -0.229 nan 4.420 nan 0.000 0.222 211 P C 0.038 177.343 177.300 0.008 0.000 1.155 211 P CA 1.228 64.342 63.100 0.025 0.000 0.890 211 P CB -0.100 31.606 31.700 0.010 0.000 0.790 212 N N -1.311 117.373 118.700 -0.026 0.000 2.546 212 N HA 0.243 4.983 4.740 0.000 0.000 0.286 212 N C -0.270 175.190 175.510 -0.084 0.000 1.259 212 N CA -0.445 52.581 53.050 -0.041 0.000 0.939 212 N CB -0.212 38.251 38.487 -0.041 0.000 1.243 212 N HN 0.283 nan 8.380 nan 0.000 0.511 213 E N 0.594 120.730 120.200 -0.106 0.000 2.185 213 E HA 0.356 4.706 4.350 0.000 0.000 0.261 213 E C 0.408 177.000 176.600 -0.015 0.000 0.879 213 E CA -0.761 55.516 56.400 -0.206 0.000 0.756 213 E CB 0.922 30.171 29.700 -0.751 0.000 1.152 213 E HN -0.140 nan 8.360 nan 0.000 0.416 214 K N 2.594 122.991 120.400 -0.006 0.000 2.365 214 K HA 0.005 4.325 4.320 0.000 0.000 0.199 214 K C 0.288 176.945 176.600 0.095 0.000 1.045 214 K CA 0.480 56.793 56.287 0.044 0.000 0.962 214 K CB -0.700 31.812 32.500 0.021 0.000 0.759 214 K HN 0.495 nan 8.250 nan 0.000 0.469 215 R N 1.401 121.963 120.500 0.104 0.000 2.594 215 R HA 0.161 4.501 4.340 0.000 0.000 0.272 215 R C -0.416 176.157 176.300 0.455 0.000 1.074 215 R CA -0.339 55.886 56.100 0.207 0.000 1.105 215 R CB -0.031 30.353 30.300 0.139 0.000 1.008 215 R HN -0.212 nan 8.270 nan 0.000 0.472 216 D N 1.903 122.497 120.400 0.324 0.000 2.374 216 D HA 0.094 4.734 4.640 0.000 0.000 0.240 216 D C -0.610 175.966 176.300 0.460 0.000 1.229 216 D CA 0.017 54.193 54.000 0.293 0.000 0.895 216 D CB 0.151 41.081 40.800 0.217 0.000 1.046 216 D HN 0.684 nan 8.370 nan 0.000 0.498 217 H N 1.204 120.372 119.070 0.164 0.000 2.931 217 H HA 0.666 5.222 4.556 0.000 0.000 0.331 217 H C -1.295 173.555 175.328 -0.797 0.000 1.273 217 H CA -1.415 54.531 56.048 -0.170 0.000 1.171 217 H CB 1.043 30.736 29.762 -0.114 0.000 1.898 217 H HN 0.324 nan 8.280 nan 0.000 0.562 218 M N 1.430 120.505 119.600 -0.875 0.000 2.206 218 M HA 0.397 4.877 4.480 0.000 0.000 0.272 218 M C -2.350 173.837 176.300 -0.188 0.000 1.012 218 M CA -0.444 54.403 55.300 -0.755 0.000 0.986 218 M CB 1.589 33.314 32.600 -1.459 0.000 1.740 218 M HN 0.306 nan 8.290 nan 0.000 0.472 219 V N 6.206 126.102 119.914 -0.030 0.000 2.383 219 V HA 0.584 4.704 4.120 0.000 0.000 0.275 219 V C -0.376 175.701 176.094 -0.028 0.000 1.036 219 V CA -0.578 61.709 62.300 -0.021 0.000 0.889 219 V CB 1.157 32.994 31.823 0.023 0.000 0.985 219 V HN 0.918 nan 8.190 nan 0.000 0.459 220 L N 5.647 126.835 121.223 -0.058 0.000 2.341 220 L HA 0.877 5.217 4.340 0.000 0.000 0.267 220 L C -1.620 175.194 176.870 -0.095 0.000 1.009 220 L CA -0.734 54.072 54.840 -0.057 0.000 0.819 220 L CB 2.041 44.103 42.059 0.005 0.000 1.323 220 L HN 0.460 nan 8.230 nan 0.000 0.425 221 L N 3.000 124.180 121.223 -0.072 0.000 2.410 221 L HA 0.603 4.943 4.340 0.000 0.000 0.270 221 L C -0.812 175.946 176.870 -0.187 0.000 0.983 221 L CA 0.027 54.806 54.840 -0.100 0.000 0.822 221 L CB 1.964 44.112 42.059 0.148 0.000 1.285 221 L HN 0.820 nan 8.230 nan 0.000 0.409 222 E N 2.740 122.597 120.200 -0.573 0.000 2.314 222 E HA 0.641 4.992 4.350 0.000 0.000 0.272 222 E C -1.912 174.072 176.600 -1.027 0.000 0.884 222 E CA -0.506 55.584 56.400 -0.517 0.000 0.753 222 E CB 1.500 31.033 29.700 -0.279 0.000 1.213 222 E HN 0.345 nan 8.360 nan 0.000 0.432 223 F N 2.823 122.749 119.950 -0.041 0.000 2.539 223 F HA 0.481 5.008 4.527 0.000 0.000 0.328 223 F C -0.916 174.858 175.800 -0.045 0.000 1.148 223 F CA -0.838 57.144 58.000 -0.031 0.000 0.940 223 F CB 1.964 40.953 39.000 -0.019 0.000 1.194 223 F HN 0.141 nan 8.300 nan 0.000 0.438 224 V N 1.977 121.906 119.914 0.025 0.000 2.638 224 V HA 0.737 4.857 4.120 0.000 0.000 0.306 224 V C -0.467 175.586 176.094 -0.069 0.000 1.052 224 V CA -0.555 61.719 62.300 -0.042 0.000 0.885 224 V CB 2.201 33.962 31.823 -0.105 0.000 0.999 224 V HN 0.796 nan 8.190 nan 0.000 0.424 225 T N 2.708 117.190 114.554 -0.121 0.000 2.909 225 T HA 0.757 5.107 4.350 0.000 0.000 0.299 225 T C -0.217 174.292 174.700 -0.319 0.000 1.073 225 T CA -0.320 61.671 62.100 -0.182 0.000 0.999 225 T CB 1.991 70.793 68.868 -0.110 0.000 1.098 225 T HN 1.020 nan 8.240 nan 0.000 0.477 226 A N 1.452 124.004 122.820 -0.446 0.000 2.304 226 A HA 0.957 5.277 4.320 0.000 0.000 0.301 226 A C 0.061 177.381 177.584 -0.441 0.000 1.132 226 A CA -0.268 51.422 52.037 -0.578 0.000 0.819 226 A CB 0.383 18.756 19.000 -1.045 0.000 1.094 226 A HN 1.267 nan 8.150 nan 0.000 0.492 227 A N -0.117 122.382 122.820 -0.534 0.000 2.515 227 A HA 0.786 5.106 4.320 0.000 0.000 0.299 227 A C 0.464 177.854 177.584 -0.323 0.000 1.179 227 A CA 0.053 51.846 52.037 -0.408 0.000 0.656 227 A CB -0.008 18.750 19.000 -0.403 0.000 1.306 227 A HN 2.697 nan 8.150 nan 0.000 0.459 228 G N -1.058 107.761 108.800 0.032 0.000 2.248 228 G HA2 0.116 4.076 3.960 0.000 0.000 0.263 228 G HA3 0.116 4.076 3.960 0.000 0.000 0.263 228 G C -0.426 174.624 174.900 0.250 0.000 1.082 228 G CA 0.607 45.886 45.100 0.298 0.000 0.863 228 G HN 1.475 nan 8.290 nan 0.000 0.495 229 I N 0.000 120.689 120.570 0.198 0.000 2.984 229 I HA 0.000 4.170 4.170 0.000 0.000 0.288 229 I CA 0.000 61.425 61.300 0.207 0.000 1.566 229 I CB 0.000 38.125 38.000 0.208 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494