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 1c2t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRE LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPS LLPKYPGLHT HRQALENGDE EHGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.632 32.600 0.053 0.000 1.302 2 N N 5.274 124.013 118.700 0.065 0.000 2.422 2 N HA 0.626 5.387 4.740 0.035 0.000 0.266 2 N C -0.716 174.823 175.510 0.048 0.000 1.007 2 N CA -0.111 52.976 53.050 0.061 0.000 0.941 2 N CB 1.388 39.926 38.487 0.085 0.000 1.115 2 N HN 0.620 nan 8.380 nan 0.000 0.492 3 I N 1.361 121.937 120.570 0.010 0.000 2.404 3 I HA 0.370 4.561 4.170 0.035 0.000 0.293 3 I C -0.344 175.738 176.117 -0.058 0.000 0.992 3 I CA -1.027 60.252 61.300 -0.034 0.000 1.149 3 I CB 1.853 39.814 38.000 -0.065 0.000 1.315 3 I HN -0.042 nan 8.210 nan 0.000 0.446 4 V N 6.846 126.709 119.914 -0.085 0.000 2.444 4 V HA 0.371 4.512 4.120 0.035 0.000 0.294 4 V C -0.089 175.941 176.094 -0.106 0.000 1.022 4 V CA -0.654 61.599 62.300 -0.077 0.000 0.850 4 V CB 2.054 33.828 31.823 -0.081 0.000 0.992 4 V HN 0.403 nan 8.190 nan 0.000 0.426 5 V N 6.263 126.142 119.914 -0.059 0.000 2.472 5 V HA 0.514 4.655 4.120 0.035 0.000 0.290 5 V C -0.131 175.955 176.094 -0.013 0.000 1.037 5 V CA -0.587 61.671 62.300 -0.070 0.000 0.908 5 V CB 1.773 33.552 31.823 -0.074 0.000 0.985 5 V HN 0.591 nan 8.190 nan 0.000 0.454 6 L N 6.270 127.445 121.223 -0.080 0.000 2.322 6 L HA 0.720 5.081 4.340 0.035 0.000 0.281 6 L C -0.306 176.624 176.870 0.100 0.000 1.014 6 L CA -0.395 54.384 54.840 -0.102 0.000 0.815 6 L CB 1.520 43.197 42.059 -0.636 0.000 1.247 6 L HN 0.686 nan 8.230 nan 0.000 0.421 7 I N -1.214 119.517 120.570 0.268 0.000 3.343 7 I HA 0.643 4.834 4.170 0.035 0.000 0.315 7 I C -0.092 176.225 176.117 0.333 0.000 1.153 7 I CA -0.602 60.869 61.300 0.286 0.000 0.952 7 I CB 2.412 40.505 38.000 0.154 0.000 1.287 7 I HN 0.438 nan 8.210 nan 0.000 0.472 8 S N -0.304 115.510 115.700 0.191 0.000 2.612 8 S HA 0.457 4.948 4.470 0.035 0.000 0.278 8 S C 0.386 175.037 174.600 0.085 0.000 1.082 8 S CA 0.153 58.415 58.200 0.103 0.000 1.185 8 S CB 1.172 64.371 63.200 -0.001 0.000 1.077 8 S HN 1.025 nan 8.310 nan 0.000 0.585 9 G N 1.747 110.606 108.800 0.099 0.000 3.340 9 G HA2 0.237 4.218 3.960 0.035 0.000 0.176 9 G HA3 0.237 4.218 3.960 0.035 0.000 0.176 9 G C 0.366 175.348 174.900 0.137 0.000 1.103 9 G CA 0.031 45.192 45.100 0.100 0.000 0.779 9 G HN 0.179 nan 8.290 nan 0.000 0.673 10 N N 0.703 119.490 118.700 0.146 0.000 2.223 10 N HA -0.043 4.718 4.740 0.035 0.000 0.185 10 N C 1.541 177.178 175.510 0.213 0.000 1.016 10 N CA 1.831 55.011 53.050 0.216 0.000 0.863 10 N CB -0.306 38.275 38.487 0.157 0.000 0.983 10 N HN 1.211 nan 8.380 nan 0.000 0.429 11 G N 0.514 109.398 108.800 0.141 0.000 2.272 11 G HA2 -0.287 3.694 3.960 0.035 0.000 0.280 11 G HA3 -0.287 3.694 3.960 0.035 0.000 0.280 11 G C 0.900 175.850 174.900 0.083 0.000 1.067 11 G CA 0.948 46.107 45.100 0.098 0.000 0.902 11 G HN 0.605 nan 8.290 nan 0.000 0.500 12 S N -0.630 115.143 115.700 0.121 0.000 2.387 12 S HA -0.099 4.392 4.470 0.035 0.000 0.226 12 S C 1.990 176.557 174.600 -0.055 0.000 1.026 12 S CA 1.375 59.614 58.200 0.066 0.000 0.972 12 S CB -0.166 63.184 63.200 0.250 0.000 0.814 12 S HN 0.460 nan 8.310 nan 0.000 0.477 13 N N 1.590 120.370 118.700 0.134 0.000 2.188 13 N HA -0.026 4.734 4.740 0.035 0.000 0.184 13 N C 1.718 177.243 175.510 0.025 0.000 1.018 13 N CA 1.266 54.411 53.050 0.159 0.000 0.858 13 N CB -0.617 38.052 38.487 0.303 0.000 0.989 13 N HN 0.424 nan 8.380 nan 0.000 0.426 14 L N 1.933 123.162 121.223 0.009 0.000 2.012 14 L HA -0.189 4.172 4.340 0.035 0.000 0.210 14 L C 2.372 179.190 176.870 -0.086 0.000 1.073 14 L CA 1.825 56.636 54.840 -0.047 0.000 0.748 14 L CB -1.013 41.025 42.059 -0.035 0.000 0.891 14 L HN 0.035 nan 8.230 nan 0.000 0.431 15 Q N -0.104 119.640 119.800 -0.093 0.000 2.096 15 Q HA -0.148 4.213 4.340 0.035 0.000 0.204 15 Q C 2.179 178.097 176.000 -0.137 0.000 0.982 15 Q CA 2.281 58.016 55.803 -0.113 0.000 0.850 15 Q CB -0.569 28.104 28.738 -0.109 0.000 0.901 15 Q HN 0.637 nan 8.270 nan 0.000 0.422 16 A N 0.069 122.775 122.820 -0.189 0.000 1.908 16 A HA -0.160 4.181 4.320 0.035 0.000 0.218 16 A C 2.128 179.647 177.584 -0.107 0.000 1.181 16 A CA 1.580 53.520 52.037 -0.162 0.000 0.627 16 A CB -0.755 18.147 19.000 -0.164 0.000 0.818 16 A HN 0.490 nan 8.150 nan 0.000 0.445 17 I N -0.422 120.078 120.570 -0.116 0.000 2.202 17 I HA -0.245 3.946 4.170 0.035 0.000 0.242 17 I C 2.323 178.374 176.117 -0.110 0.000 1.091 17 I CA 1.264 62.482 61.300 -0.137 0.000 1.368 17 I CB -0.362 37.520 38.000 -0.196 0.000 1.058 17 I HN 0.299 nan 8.210 nan 0.000 0.410 18 I N 0.890 121.399 120.570 -0.102 0.000 2.163 18 I HA -0.335 3.856 4.170 0.035 0.000 0.243 18 I C 2.098 178.172 176.117 -0.071 0.000 1.085 18 I CA 1.508 62.757 61.300 -0.085 0.000 1.347 18 I CB -0.574 37.375 38.000 -0.085 0.000 1.044 18 I HN 0.290 nan 8.210 nan 0.000 0.408 19 D N 1.112 121.469 120.400 -0.072 0.000 2.144 19 D HA -0.148 4.513 4.640 0.035 0.000 0.199 19 D C 2.222 178.492 176.300 -0.049 0.000 0.984 19 D CA 1.529 55.495 54.000 -0.057 0.000 0.834 19 D CB -0.183 40.582 40.800 -0.058 0.000 0.955 19 D HN 0.381 nan 8.370 nan 0.000 0.465 20 A N 0.441 123.227 122.820 -0.058 0.000 1.969 20 A HA -0.152 4.189 4.320 0.035 0.000 0.218 20 A C 2.503 180.061 177.584 -0.043 0.000 1.169 20 A CA 1.033 53.040 52.037 -0.051 0.000 0.635 20 A CB -0.780 18.181 19.000 -0.064 0.000 0.810 20 A HN 0.331 nan 8.150 nan 0.000 0.445 21 C N -0.973 118.298 119.300 -0.048 0.000 2.440 21 C HA -0.002 4.479 4.460 0.035 0.000 0.278 21 C C 2.643 177.616 174.990 -0.028 0.000 1.295 21 C CA 1.306 60.302 59.018 -0.037 0.000 1.738 21 C CB -0.852 26.863 27.740 -0.043 0.000 1.987 21 C HN 0.716 nan 8.230 nan 0.000 0.492 22 K N 1.604 121.985 120.400 -0.032 0.000 2.032 22 K HA -0.166 4.175 4.320 0.035 0.000 0.209 22 K C 1.957 178.546 176.600 -0.019 0.000 1.048 22 K CA 2.389 58.661 56.287 -0.026 0.000 0.927 22 K CB -0.477 32.005 32.500 -0.029 0.000 0.712 22 K HN 0.630 nan 8.250 nan 0.000 0.441 23 T N -2.436 112.106 114.554 -0.020 0.000 3.113 23 T HA 0.025 4.396 4.350 0.035 0.000 0.256 23 T C 0.714 175.408 174.700 -0.010 0.000 1.131 23 T CA 0.763 62.855 62.100 -0.014 0.000 1.074 23 T CB -0.334 68.525 68.868 -0.014 0.000 0.944 23 T HN 0.472 nan 8.240 nan 0.000 0.516 24 N N 0.514 119.207 118.700 -0.012 0.000 2.878 24 N HA -0.187 4.574 4.740 0.035 0.000 0.247 24 N C 0.619 176.126 175.510 -0.004 0.000 1.021 24 N CA 1.300 54.346 53.050 -0.006 0.000 0.873 24 N CB -1.609 36.878 38.487 -0.001 0.000 1.128 24 N HN 0.612 nan 8.380 nan 0.000 0.571 25 K N -0.185 120.208 120.400 -0.011 0.000 2.103 25 K HA -0.009 4.332 4.320 0.035 0.000 0.207 25 K C 0.506 177.100 176.600 -0.010 0.000 1.048 25 K CA 1.200 57.480 56.287 -0.011 0.000 0.930 25 K CB 0.093 32.579 32.500 -0.024 0.000 0.716 25 K HN 0.404 nan 8.250 nan 0.000 0.444 26 I N 1.930 122.490 120.570 -0.018 0.000 2.321 26 I HA 0.066 4.257 4.170 0.035 0.000 0.291 26 I C -0.214 175.903 176.117 -0.000 0.000 0.998 26 I CA -0.412 60.881 61.300 -0.012 0.000 1.227 26 I CB 1.443 39.422 38.000 -0.034 0.000 1.368 26 I HN -0.073 nan 8.210 nan 0.000 0.466 27 K N 5.893 126.302 120.400 0.015 0.000 2.502 27 K HA 0.424 4.765 4.320 0.035 0.000 0.244 27 K C 0.231 176.841 176.600 0.017 0.000 1.249 27 K CA -0.298 55.998 56.287 0.014 0.000 1.193 27 K CB 0.353 32.864 32.500 0.019 0.000 1.674 27 K HN 0.860 nan 8.250 nan 0.000 0.302 28 G N -0.180 108.626 108.800 0.010 0.000 2.554 28 G HA2 0.386 4.367 3.960 0.035 0.000 0.306 28 G HA3 0.386 4.367 3.960 0.035 0.000 0.306 28 G C -1.307 173.592 174.900 -0.002 0.000 1.320 28 G CA -0.460 44.648 45.100 0.012 0.000 0.800 28 G HN 0.089 nan 8.290 nan 0.000 0.481 29 T N -0.305 114.248 114.554 -0.002 0.000 2.909 29 T HA 0.492 4.863 4.350 0.035 0.000 0.299 29 T C -0.648 174.036 174.700 -0.026 0.000 1.073 29 T CA -0.398 61.694 62.100 -0.014 0.000 0.999 29 T CB 2.012 70.878 68.868 -0.003 0.000 1.098 29 T HN 0.535 nan 8.240 nan 0.000 0.477 30 V N 4.481 124.365 119.914 -0.048 0.000 2.387 30 V HA 0.152 4.293 4.120 0.035 0.000 0.260 30 V C 1.451 177.503 176.094 -0.070 0.000 1.054 30 V CA -0.191 62.068 62.300 -0.069 0.000 0.967 30 V CB 0.340 32.109 31.823 -0.089 0.000 1.036 30 V HN 0.704 nan 8.190 nan 0.000 0.481 31 R N 3.198 123.659 120.500 -0.064 0.000 2.153 31 R HA 0.329 4.690 4.340 0.035 0.000 0.218 31 R C 0.570 176.707 176.300 -0.272 0.000 1.072 31 R CA 0.930 56.988 56.100 -0.071 0.000 0.990 31 R CB 0.016 30.345 30.300 0.048 0.000 0.889 31 R HN 0.753 nan 8.270 nan 0.000 0.452 32 A N -0.538 122.100 122.820 -0.305 0.000 2.597 32 A HA 0.554 4.895 4.320 0.035 0.000 0.292 32 A C -1.488 175.999 177.584 -0.161 0.000 1.057 32 A CA -0.612 51.180 52.037 -0.409 0.000 0.674 32 A CB 1.583 20.022 19.000 -0.935 0.000 1.278 32 A HN -0.111 nan 8.150 nan 0.000 0.416 33 V N 1.067 120.870 119.914 -0.186 0.000 2.531 33 V HA 0.655 4.796 4.120 0.035 0.000 0.301 33 V C -1.291 174.744 176.094 -0.098 0.000 1.034 33 V CA -0.303 61.962 62.300 -0.058 0.000 0.865 33 V CB 1.241 33.005 31.823 -0.098 0.000 0.995 33 V HN 0.695 nan 8.190 nan 0.000 0.424 34 F N 2.170 122.111 119.950 -0.016 0.000 2.492 34 F HA 0.789 5.336 4.527 0.034 0.000 0.327 34 F C 0.491 176.357 175.800 0.109 0.000 1.079 34 F CA -0.374 57.663 58.000 0.061 0.000 0.967 34 F CB 2.234 41.253 39.000 0.033 0.000 1.169 34 F HN 0.459 nan 8.300 nan 0.000 0.472 35 S N 1.089 116.980 115.700 0.318 0.000 2.546 35 S HA 0.331 4.822 4.470 0.035 0.000 0.274 35 S C -0.095 174.711 174.600 0.344 0.000 1.121 35 S CA -0.835 57.552 58.200 0.312 0.000 0.887 35 S CB 1.016 64.321 63.200 0.175 0.000 1.094 35 S HN 0.712 nan 8.310 nan 0.000 0.474 36 N N 2.124 121.019 118.700 0.325 0.000 2.236 36 N HA 0.141 4.902 4.740 0.035 0.000 0.196 36 N C -0.776 174.828 175.510 0.157 0.000 1.114 36 N CA -0.177 53.036 53.050 0.273 0.000 0.859 36 N CB 0.168 38.744 38.487 0.147 0.000 0.982 36 N HN 0.255 nan 8.380 nan 0.000 0.493 37 K N 0.550 121.029 120.400 0.132 0.000 2.463 37 K HA 0.461 4.802 4.320 0.035 0.000 0.255 37 K C 0.153 176.810 176.600 0.094 0.000 0.942 37 K CA -0.534 55.808 56.287 0.092 0.000 0.814 37 K CB 1.986 34.524 32.500 0.063 0.000 1.122 37 K HN -0.011 nan 8.250 nan 0.000 0.425 38 A N 2.414 125.285 122.820 0.085 0.000 2.019 38 A HA -0.166 4.175 4.320 0.035 0.000 0.219 38 A C 1.040 178.661 177.584 0.060 0.000 1.164 38 A CA 1.656 53.735 52.037 0.070 0.000 0.644 38 A CB -0.100 18.938 19.000 0.063 0.000 0.805 38 A HN 0.630 nan 8.150 nan 0.000 0.449 39 D N 0.357 120.796 120.400 0.065 0.000 2.289 39 D HA 0.172 4.833 4.640 0.035 0.000 0.207 39 D C 1.128 177.485 176.300 0.095 0.000 0.966 39 D CA 0.846 54.889 54.000 0.072 0.000 0.868 39 D CB -0.661 40.177 40.800 0.063 0.000 0.943 39 D HN 0.421 nan 8.370 nan 0.000 0.514 40 A N 0.927 123.802 122.820 0.091 0.000 2.581 40 A HA -0.176 4.165 4.320 0.035 0.000 0.257 40 A C 0.869 178.528 177.584 0.125 0.000 1.022 40 A CA -0.031 52.072 52.037 0.110 0.000 0.812 40 A CB -0.607 18.449 19.000 0.093 0.000 0.918 40 A HN 0.156 nan 8.150 nan 0.000 0.516 41 F N 3.362 123.322 119.950 0.017 0.000 2.333 41 F HA 0.021 4.568 4.527 0.034 0.000 0.300 41 F C 1.947 177.749 175.800 0.003 0.000 1.083 41 F CA 1.646 59.651 58.000 0.008 0.000 1.395 41 F CB -0.424 38.581 39.000 0.008 0.000 1.056 41 F HN 0.576 nan 8.300 nan 0.000 0.529 42 G N 0.877 109.645 108.800 -0.053 0.000 2.442 42 G HA2 -0.248 3.732 3.960 0.035 0.000 0.219 42 G HA3 -0.248 3.732 3.960 0.035 0.000 0.219 42 G C 1.788 176.563 174.900 -0.209 0.000 1.141 42 G CA 1.121 46.141 45.100 -0.134 0.000 0.763 42 G HN 0.450 nan 8.290 nan 0.000 0.554 43 L N 0.097 121.227 121.223 -0.155 0.000 2.042 43 L HA -0.067 4.294 4.340 0.035 0.000 0.210 43 L C 2.831 179.565 176.870 -0.228 0.000 1.076 43 L CA 1.040 55.787 54.840 -0.155 0.000 0.749 43 L CB -0.359 41.644 42.059 -0.094 0.000 0.893 43 L HN 0.116 nan 8.230 nan 0.000 0.432 44 E N 0.231 120.229 120.200 -0.337 0.000 2.204 44 E HA -0.129 4.242 4.350 0.035 0.000 0.194 44 E C 2.281 178.615 176.600 -0.444 0.000 0.989 44 E CA 0.786 56.954 56.400 -0.387 0.000 0.824 44 E CB -0.073 29.346 29.700 -0.468 0.000 0.756 44 E HN 0.449 nan 8.360 nan 0.000 0.477 45 R N 0.357 120.527 120.500 -0.550 0.000 2.066 45 R HA -0.011 4.350 4.340 0.035 0.000 0.232 45 R C 2.323 178.488 176.300 -0.226 0.000 1.131 45 R CA 1.296 57.169 56.100 -0.378 0.000 0.955 45 R CB -0.298 29.811 30.300 -0.318 0.000 0.851 45 R HN 0.097 nan 8.270 nan 0.000 0.432 46 A N 0.969 123.665 122.820 -0.207 0.000 1.898 46 A HA -0.176 4.165 4.320 0.035 0.000 0.216 46 A C 2.116 179.612 177.584 -0.148 0.000 1.181 46 A CA 1.314 53.255 52.037 -0.160 0.000 0.620 46 A CB -0.364 18.540 19.000 -0.160 0.000 0.819 46 A HN 0.111 nan 8.150 nan 0.000 0.442 47 R N -0.332 120.072 120.500 -0.161 0.000 2.094 47 R HA -0.148 4.213 4.340 0.035 0.000 0.239 47 R C 2.287 178.523 176.300 -0.107 0.000 1.137 47 R CA 1.966 57.987 56.100 -0.132 0.000 0.943 47 R CB -0.347 29.874 30.300 -0.131 0.000 0.850 47 R HN 0.517 nan 8.270 nan 0.000 0.433 48 Q N -0.818 118.914 119.800 -0.114 0.000 2.364 48 Q HA -0.019 4.342 4.340 0.035 0.000 0.209 48 Q C 1.400 177.357 176.000 -0.071 0.000 0.977 48 Q CA 1.369 57.123 55.803 -0.083 0.000 0.885 48 Q CB 0.072 28.761 28.738 -0.082 0.000 0.941 48 Q HN 0.419 nan 8.270 nan 0.000 0.464 49 A N -0.407 122.363 122.820 -0.084 0.000 2.345 49 A HA 0.411 4.752 4.320 0.035 0.000 0.225 49 A C 1.320 178.867 177.584 -0.062 0.000 1.243 49 A CA 0.609 52.604 52.037 -0.070 0.000 0.875 49 A CB -0.052 18.901 19.000 -0.079 0.000 0.929 49 A HN 0.342 nan 8.150 nan 0.000 0.502 50 G N -0.428 108.334 108.800 -0.065 0.000 2.160 50 G HA2 -0.231 3.750 3.960 0.035 0.000 0.251 50 G HA3 -0.231 3.750 3.960 0.035 0.000 0.251 50 G C 0.031 174.895 174.900 -0.060 0.000 1.008 50 G CA 0.513 45.581 45.100 -0.054 0.000 0.724 50 G HN 0.491 nan 8.290 nan 0.000 0.514 51 I N 0.790 121.310 120.570 -0.084 0.000 2.437 51 I HA 0.603 4.794 4.170 0.035 0.000 0.298 51 I C 1.026 177.061 176.117 -0.135 0.000 0.984 51 I CA -0.668 60.571 61.300 -0.101 0.000 1.214 51 I CB 1.728 39.658 38.000 -0.117 0.000 1.365 51 I HN 0.264 nan 8.210 nan 0.000 0.469 52 A N 4.032 126.762 122.820 -0.150 0.000 2.445 52 A HA 0.553 4.894 4.320 0.035 0.000 0.242 52 A C 0.162 177.539 177.584 -0.345 0.000 1.075 52 A CA -0.030 51.882 52.037 -0.208 0.000 0.777 52 A CB 0.134 19.076 19.000 -0.097 0.000 1.013 52 A HN 0.783 nan 8.150 nan 0.000 0.493 53 T N -0.565 113.707 114.554 -0.470 0.000 2.906 53 T HA 0.790 5.161 4.350 0.035 0.000 0.295 53 T C -0.841 173.362 174.700 -0.829 0.000 1.075 53 T CA -0.740 61.058 62.100 -0.505 0.000 1.005 53 T CB 1.477 70.167 68.868 -0.297 0.000 1.136 53 T HN 0.708 nan 8.240 nan 0.000 0.498 54 H N -0.201 118.613 119.070 -0.427 0.000 3.046 54 H HA 0.572 5.149 4.556 0.034 0.000 0.361 54 H C -1.056 174.176 175.328 -0.160 0.000 1.235 54 H CA -0.593 55.239 56.048 -0.361 0.000 1.146 54 H CB 2.510 31.834 29.762 -0.729 0.000 1.859 54 H HN 0.775 nan 8.280 nan 0.000 0.548 55 T N 2.787 117.413 114.554 0.120 0.000 2.881 55 T HA 0.412 4.783 4.350 0.035 0.000 0.290 55 T C -0.624 174.212 174.700 0.227 0.000 1.000 55 T CA -0.630 61.570 62.100 0.167 0.000 0.978 55 T CB 1.318 70.256 68.868 0.116 0.000 0.997 55 T HN 0.129 nan 8.240 nan 0.000 0.443 56 L N 4.432 125.825 121.223 0.283 0.000 2.377 56 L HA 0.496 4.857 4.340 0.035 0.000 0.270 56 L C -0.615 176.525 176.870 0.451 0.000 0.991 56 L CA -0.546 54.471 54.840 0.295 0.000 0.851 56 L CB 1.267 43.338 42.059 0.020 0.000 1.218 56 L HN 0.552 nan 8.230 nan 0.000 0.420 57 I N 2.544 123.371 120.570 0.430 0.000 2.371 57 I HA 0.219 4.410 4.170 0.035 0.000 0.290 57 I C 1.568 178.023 176.117 0.562 0.000 1.028 57 I CA -0.012 61.522 61.300 0.390 0.000 1.345 57 I CB 1.148 39.290 38.000 0.237 0.000 1.407 57 I HN 0.721 nan 8.210 nan 0.000 0.501 58 A N 5.105 128.167 122.820 0.402 0.000 1.978 58 A HA -0.175 4.166 4.320 0.035 0.000 0.220 58 A C 2.243 180.016 177.584 0.316 0.000 1.170 58 A CA 2.013 54.229 52.037 0.299 0.000 0.636 58 A CB -0.509 18.467 19.000 -0.041 0.000 0.810 58 A HN 0.835 nan 8.150 nan 0.000 0.448 59 S N 0.172 116.002 115.700 0.216 0.000 2.382 59 S HA 0.053 4.544 4.470 0.035 0.000 0.228 59 S C 1.918 176.600 174.600 0.136 0.000 1.027 59 S CA 1.111 59.397 58.200 0.144 0.000 0.991 59 S CB -0.668 62.588 63.200 0.093 0.000 0.823 59 S HN 0.977 nan 8.310 nan 0.000 0.469 60 A N 0.163 123.069 122.820 0.144 0.000 2.248 60 A HA 0.380 4.721 4.320 0.035 0.000 0.210 60 A C 0.245 177.630 177.584 -0.331 0.000 1.174 60 A CA 0.230 52.220 52.037 -0.078 0.000 0.750 60 A CB -0.629 18.286 19.000 -0.142 0.000 0.780 60 A HN 0.524 nan 8.150 nan 0.000 0.478 61 F N -1.575 118.454 119.950 0.131 0.000 2.577 61 F HA 0.377 4.925 4.527 0.035 0.000 0.318 61 F C 0.299 176.158 175.800 0.099 0.000 1.065 61 F CA -1.014 57.065 58.000 0.132 0.000 0.929 61 F CB 1.697 40.833 39.000 0.228 0.000 1.237 61 F HN -0.016 nan 8.300 nan 0.000 0.468 62 D N 0.692 121.244 120.400 0.253 0.000 2.368 62 D HA 0.117 4.777 4.640 0.035 0.000 0.218 62 D C -0.291 176.095 176.300 0.144 0.000 1.112 62 D CA 0.465 54.557 54.000 0.153 0.000 0.834 62 D CB 0.486 41.343 40.800 0.095 0.000 0.953 62 D HN 0.431 nan 8.370 nan 0.000 0.505 63 S N -1.460 114.352 115.700 0.186 0.000 2.597 63 S HA 0.316 4.807 4.470 0.035 0.000 0.274 63 S C 0.552 175.229 174.600 0.127 0.000 1.132 63 S CA -0.885 57.390 58.200 0.125 0.000 0.835 63 S CB 1.954 65.216 63.200 0.104 0.000 1.092 63 S HN -0.118 nan 8.310 nan 0.000 0.457 64 R N 0.680 121.220 120.500 0.067 0.000 2.096 64 R HA -0.062 4.299 4.340 0.035 0.000 0.235 64 R C 1.422 177.773 176.300 0.084 0.000 1.127 64 R CA 1.884 58.006 56.100 0.037 0.000 0.968 64 R CB -0.467 29.831 30.300 -0.003 0.000 0.861 64 R HN 0.699 nan 8.270 nan 0.000 0.440 65 E N 1.037 121.287 120.200 0.083 0.000 2.058 65 E HA -0.170 4.200 4.350 0.035 0.000 0.194 65 E C 1.979 178.634 176.600 0.091 0.000 0.997 65 E CA 1.624 58.075 56.400 0.086 0.000 0.801 65 E CB -0.324 29.419 29.700 0.072 0.000 0.746 65 E HN 0.374 nan 8.360 nan 0.000 0.450 66 A N -0.055 122.837 122.820 0.121 0.000 1.933 66 A HA -0.210 4.131 4.320 0.035 0.000 0.218 66 A C 2.154 179.747 177.584 0.016 0.000 1.175 66 A CA 1.537 53.672 52.037 0.164 0.000 0.628 66 A CB -0.831 18.349 19.000 0.300 0.000 0.814 66 A HN 0.399 nan 8.150 nan 0.000 0.444 67 Y N 1.251 121.370 120.300 -0.302 0.000 2.114 67 Y HA -0.218 4.353 4.550 0.034 0.000 0.284 67 Y C 1.873 177.503 175.900 -0.449 0.000 1.143 67 Y CA 2.165 59.736 58.100 -0.880 0.000 1.135 67 Y CB -0.255 37.877 38.460 -0.547 0.000 0.980 67 Y HN 0.349 nan 8.280 nan 0.000 0.499 68 D N -0.119 120.355 120.400 0.123 0.000 2.178 68 D HA -0.178 4.483 4.640 0.035 0.000 0.201 68 D C 2.254 178.616 176.300 0.103 0.000 0.980 68 D CA 1.199 55.320 54.000 0.201 0.000 0.842 68 D CB -0.419 40.562 40.800 0.303 0.000 0.948 68 D HN 0.367 nan 8.370 nan 0.000 0.472 69 R N 0.708 121.224 120.500 0.026 0.000 2.080 69 R HA -0.207 4.154 4.340 0.035 0.000 0.236 69 R C 2.008 178.304 176.300 -0.006 0.000 1.137 69 R CA 1.671 57.772 56.100 0.001 0.000 0.943 69 R CB -0.065 30.246 30.300 0.017 0.000 0.846 69 R HN -0.032 nan 8.270 nan 0.000 0.431 70 E N 0.481 120.655 120.200 -0.043 0.000 2.153 70 E HA -0.174 4.197 4.350 0.035 0.000 0.194 70 E C 1.793 178.391 176.600 -0.003 0.000 0.988 70 E CA 0.873 57.288 56.400 0.026 0.000 0.811 70 E CB -0.268 29.496 29.700 0.107 0.000 0.746 70 E HN 0.308 nan 8.360 nan 0.000 0.466 71 L N 0.226 121.375 121.223 -0.123 0.000 2.027 71 L HA -0.038 4.323 4.340 0.035 0.000 0.206 71 L C 2.154 179.011 176.870 -0.021 0.000 1.074 71 L CA 1.600 56.397 54.840 -0.073 0.000 0.745 71 L CB -0.514 41.547 42.059 0.004 0.000 0.898 71 L HN 0.244 nan 8.230 nan 0.000 0.433 72 I N -1.022 119.560 120.570 0.020 0.000 2.163 72 I HA -0.369 3.822 4.170 0.035 0.000 0.243 72 I C 2.556 178.627 176.117 -0.077 0.000 1.085 72 I CA 1.695 62.927 61.300 -0.114 0.000 1.347 72 I CB -0.542 37.228 38.000 -0.384 0.000 1.044 72 I HN 0.453 nan 8.210 nan 0.000 0.408 73 H N 1.186 120.192 119.070 -0.107 0.000 2.353 73 H HA -0.199 4.379 4.556 0.035 0.000 0.298 73 H C 2.127 177.443 175.328 -0.020 0.000 1.103 73 H CA 1.980 57.992 56.048 -0.059 0.000 1.293 73 H CB 0.124 29.867 29.762 -0.031 0.000 1.372 73 H HN 0.216 nan 8.280 nan 0.000 0.501 74 E N 0.436 120.620 120.200 -0.027 0.000 2.016 74 E HA -0.103 4.268 4.350 0.035 0.000 0.190 74 E C 2.706 179.340 176.600 0.057 0.000 0.985 74 E CA 1.085 57.484 56.400 -0.002 0.000 0.802 74 E CB -0.418 29.416 29.700 0.223 0.000 0.762 74 E HN 0.568 nan 8.360 nan 0.000 0.448 75 I N 1.797 122.263 120.570 -0.174 0.000 2.185 75 I HA -0.305 3.886 4.170 0.035 0.000 0.246 75 I C 1.662 177.840 176.117 0.102 0.000 1.088 75 I CA 1.495 62.668 61.300 -0.211 0.000 1.347 75 I CB -0.367 37.387 38.000 -0.409 0.000 1.041 75 I HN -0.015 nan 8.210 nan 0.000 0.415 76 D N 0.244 120.670 120.400 0.044 0.000 2.309 76 D HA -0.143 4.518 4.640 0.035 0.000 0.212 76 D C 2.121 178.402 176.300 -0.031 0.000 0.968 76 D CA 0.798 54.830 54.000 0.052 0.000 0.882 76 D CB -0.101 40.718 40.800 0.032 0.000 0.918 76 D HN 0.228 nan 8.370 nan 0.000 0.503 77 M N -0.677 118.840 119.600 -0.138 0.000 2.358 77 M HA -0.138 4.363 4.480 0.035 0.000 0.264 77 M C 0.868 176.931 176.300 -0.396 0.000 1.064 77 M CA 1.076 56.181 55.300 -0.326 0.000 1.093 77 M CB -0.701 31.592 32.600 -0.512 0.000 1.401 77 M HN 0.187 nan 8.290 nan 0.000 0.440 78 Y N 0.143 120.467 120.300 0.041 0.000 2.468 78 Y HA 0.484 5.055 4.550 0.035 0.000 0.268 78 Y C 1.234 177.159 175.900 0.043 0.000 1.177 78 Y CA -0.106 58.028 58.100 0.057 0.000 1.265 78 Y CB -0.546 37.973 38.460 0.099 0.000 1.103 78 Y HN 0.293 nan 8.280 nan 0.000 0.522 79 A N 1.372 124.263 122.820 0.117 0.000 2.261 79 A HA -0.204 4.137 4.320 0.035 0.000 0.282 79 A C -2.315 175.339 177.584 0.117 0.000 1.403 79 A CA -0.077 52.017 52.037 0.095 0.000 0.753 79 A CB -1.616 17.418 19.000 0.057 0.000 1.125 79 A HN 0.277 nan 8.150 nan 0.000 0.358 80 P HA 0.193 nan 4.420 nan 0.000 0.271 80 P C 0.056 177.422 177.300 0.110 0.000 1.218 80 P CA -0.075 63.084 63.100 0.099 0.000 0.780 80 P CB 0.793 32.516 31.700 0.039 0.000 0.901 81 D N 0.206 120.677 120.400 0.119 0.000 2.327 81 D HA 0.090 4.751 4.640 0.035 0.000 0.205 81 D C 0.176 176.637 176.300 0.267 0.000 0.989 81 D CA 0.743 54.854 54.000 0.185 0.000 0.873 81 D CB 0.884 41.794 40.800 0.184 0.000 0.955 81 D HN 0.099 nan 8.370 nan 0.000 0.515 82 V N 0.966 120.952 119.914 0.119 0.000 2.924 82 V HA 0.222 4.363 4.120 0.035 0.000 0.300 82 V C -1.520 174.476 176.094 -0.164 0.000 1.227 82 V CA -0.674 61.593 62.300 -0.054 0.000 0.954 82 V CB 2.436 34.128 31.823 -0.219 0.000 1.055 82 V HN -0.272 nan 8.190 nan 0.000 0.429 83 V N 6.821 126.584 119.914 -0.251 0.000 2.370 83 V HA 0.545 4.686 4.120 0.035 0.000 0.283 83 V C -0.249 175.700 176.094 -0.241 0.000 1.023 83 V CA -0.465 61.649 62.300 -0.310 0.000 0.857 83 V CB 1.730 33.227 31.823 -0.544 0.000 0.985 83 V HN 0.647 nan 8.190 nan 0.000 0.443 84 V N 6.651 126.434 119.914 -0.217 0.000 2.384 84 V HA 0.426 4.567 4.120 0.035 0.000 0.287 84 V C -0.097 175.933 176.094 -0.106 0.000 1.020 84 V CA -0.548 61.644 62.300 -0.180 0.000 0.850 84 V CB 1.591 33.241 31.823 -0.288 0.000 0.987 84 V HN 0.636 nan 8.190 nan 0.000 0.436 85 L N 4.643 125.857 121.223 -0.016 0.000 2.261 85 L HA 0.673 5.034 4.340 0.035 0.000 0.289 85 L C 0.525 177.503 176.870 0.180 0.000 1.059 85 L CA -0.196 54.663 54.840 0.032 0.000 0.816 85 L CB 1.070 43.153 42.059 0.039 0.000 1.191 85 L HN 0.739 nan 8.230 nan 0.000 0.431 86 A N 2.875 125.801 122.820 0.176 0.000 2.938 86 A HA 0.605 4.946 4.320 0.035 0.000 0.344 86 A C 0.858 178.553 177.584 0.185 0.000 1.142 86 A CA 0.122 52.297 52.037 0.230 0.000 0.841 86 A CB 0.373 19.485 19.000 0.186 0.000 1.083 86 A HN 0.981 nan 8.150 nan 0.000 0.479 87 G N 0.125 109.028 108.800 0.171 0.000 2.132 87 G HA2 -0.224 3.756 3.960 0.035 0.000 0.228 87 G HA3 -0.224 3.756 3.960 0.035 0.000 0.228 87 G C -0.089 174.915 174.900 0.173 0.000 1.000 87 G CA 0.089 45.273 45.100 0.140 0.000 0.693 87 G HN 1.142 nan 8.290 nan 0.000 0.515 88 F N 2.357 122.328 119.950 0.035 0.000 2.487 88 F HA 0.533 5.081 4.527 0.035 0.000 0.364 88 F C 1.382 177.183 175.800 0.003 0.000 1.126 88 F CA -0.983 57.028 58.000 0.019 0.000 1.135 88 F CB 0.325 39.327 39.000 0.003 0.000 1.127 88 F HN 0.092 nan 8.300 nan 0.000 0.559 89 M N 6.799 126.199 119.600 -0.334 0.000 2.866 89 M HA 0.136 4.637 4.480 0.035 0.000 0.231 89 M C 0.036 176.070 176.300 -0.443 0.000 1.302 89 M CA 0.419 55.547 55.300 -0.287 0.000 1.083 89 M CB -1.110 31.378 32.600 -0.187 0.000 1.499 89 M HN 0.497 nan 8.290 nan 0.000 0.451 90 R N 1.156 121.225 120.500 -0.718 0.000 2.538 90 R HA 0.425 4.786 4.340 0.035 0.000 0.292 90 R C -0.849 175.301 176.300 -0.251 0.000 1.008 90 R CA -0.609 55.141 56.100 -0.583 0.000 0.896 90 R CB 1.878 31.654 30.300 -0.873 0.000 1.187 90 R HN 0.061 nan 8.270 nan 0.000 0.440 91 I N 5.872 126.357 120.570 -0.141 0.000 2.618 91 I HA 0.051 4.242 4.170 0.035 0.000 0.284 91 I C 0.492 176.589 176.117 -0.035 0.000 1.146 91 I CA 0.152 61.425 61.300 -0.045 0.000 1.425 91 I CB 0.173 38.146 38.000 -0.045 0.000 1.383 91 I HN 0.533 nan 8.210 nan 0.000 0.562 92 L N 5.794 127.013 121.223 -0.008 0.000 2.334 92 L HA 0.301 4.662 4.340 0.035 0.000 0.277 92 L C 0.875 177.762 176.870 0.028 0.000 1.075 92 L CA -0.545 54.250 54.840 -0.075 0.000 0.804 92 L CB 1.408 43.310 42.059 -0.261 0.000 1.174 92 L HN 0.722 nan 8.230 nan 0.000 0.438 93 S N 1.547 117.291 115.700 0.072 0.000 2.593 93 S HA 0.245 4.736 4.470 0.035 0.000 0.269 93 S C -1.948 172.754 174.600 0.168 0.000 1.334 93 S CA -1.019 57.249 58.200 0.113 0.000 1.015 93 S CB 1.070 64.340 63.200 0.115 0.000 0.912 93 S HN 0.411 nan 8.310 nan 0.000 0.541 94 P HA -0.108 nan 4.420 nan 0.000 0.216 94 P C 1.665 179.049 177.300 0.139 0.000 1.153 94 P CA 2.053 65.226 63.100 0.122 0.000 0.858 94 P CB -0.243 31.506 31.700 0.082 0.000 0.789 95 A N -1.197 121.700 122.820 0.128 0.000 1.883 95 A HA -0.241 4.100 4.320 0.035 0.000 0.217 95 A C 2.139 179.803 177.584 0.133 0.000 1.186 95 A CA 1.654 53.752 52.037 0.103 0.000 0.624 95 A CB -1.856 17.191 19.000 0.078 0.000 0.822 95 A HN 0.147 nan 8.150 nan 0.000 0.444 96 F N 0.735 120.721 119.950 0.060 0.000 2.102 96 F HA -0.147 4.400 4.527 0.034 0.000 0.298 96 F C 2.313 178.213 175.800 0.168 0.000 1.105 96 F CA 1.916 59.978 58.000 0.103 0.000 1.239 96 F CB -0.477 38.600 39.000 0.128 0.000 0.991 96 F HN 0.023 nan 8.300 nan 0.000 0.474 97 V N -0.609 119.603 119.914 0.496 0.000 2.332 97 V HA -0.322 3.819 4.120 0.035 0.000 0.248 97 V C 2.674 178.888 176.094 0.200 0.000 1.055 97 V CA 2.041 64.563 62.300 0.369 0.000 1.038 97 V CB -1.184 30.795 31.823 0.260 0.000 0.651 97 V HN 0.520 nan 8.190 nan 0.000 0.450 98 S N -1.096 114.681 115.700 0.129 0.000 2.356 98 S HA -0.284 4.207 4.470 0.035 0.000 0.223 98 S C 2.152 176.734 174.600 -0.030 0.000 1.032 98 S CA 1.672 59.904 58.200 0.052 0.000 1.005 98 S CB -0.560 62.666 63.200 0.044 0.000 0.867 98 S HN 0.765 nan 8.310 nan 0.000 0.449 99 H N -1.060 117.866 119.070 -0.241 0.000 2.457 99 H HA -0.089 4.488 4.556 0.035 0.000 0.297 99 H C 0.178 175.116 175.328 -0.650 0.000 1.092 99 H CA 1.518 57.263 56.048 -0.505 0.000 1.309 99 H CB 0.001 29.312 29.762 -0.751 0.000 1.382 99 H HN 0.551 nan 8.280 nan 0.000 0.535 100 Y N -0.125 120.117 120.300 -0.097 0.000 2.720 100 Y HA 0.409 4.981 4.550 0.036 0.000 0.268 100 Y C 0.729 176.634 175.900 0.009 0.000 1.142 100 Y CA -0.095 57.956 58.100 -0.082 0.000 1.193 100 Y CB -0.084 38.324 38.460 -0.087 0.000 1.176 100 Y HN 0.135 nan 8.280 nan 0.000 0.542 101 A N 0.346 123.217 122.820 0.085 0.000 2.565 101 A HA 0.368 4.709 4.320 0.035 0.000 0.237 101 A C 1.729 179.379 177.584 0.110 0.000 1.053 101 A CA 1.161 53.256 52.037 0.096 0.000 0.755 101 A CB -0.613 18.410 19.000 0.039 0.000 0.980 101 A HN 1.119 nan 8.150 nan 0.000 0.506 102 G N 1.953 110.824 108.800 0.118 0.000 2.220 102 G HA2 -0.347 3.634 3.960 0.035 0.000 0.269 102 G HA3 -0.347 3.634 3.960 0.035 0.000 0.269 102 G C 0.626 175.728 174.900 0.337 0.000 0.977 102 G CA 1.003 46.164 45.100 0.102 0.000 0.634 102 G HN 1.739 nan 8.290 nan 0.000 0.539 103 R N -1.282 119.386 120.500 0.279 0.000 2.668 103 R HA 0.672 5.033 4.340 0.035 0.000 0.435 103 R C -0.265 176.048 176.300 0.021 0.000 1.059 103 R CA -0.597 55.605 56.100 0.170 0.000 1.073 103 R CB 0.352 30.820 30.300 0.280 0.000 1.401 103 R HN 0.474 nan 8.270 nan 0.000 0.590 104 L N 1.516 122.807 121.223 0.114 0.000 2.376 104 L HA 0.560 4.921 4.340 0.035 0.000 0.275 104 L C -1.467 175.414 176.870 0.018 0.000 0.987 104 L CA -0.957 53.920 54.840 0.061 0.000 0.828 104 L CB 1.684 43.864 42.059 0.202 0.000 1.249 104 L HN 0.194 nan 8.230 nan 0.000 0.409 105 L N 4.139 125.296 121.223 -0.109 0.000 2.333 105 L HA 0.676 5.037 4.340 0.035 0.000 0.269 105 L C -0.693 176.121 176.870 -0.093 0.000 1.010 105 L CA -0.781 53.966 54.840 -0.156 0.000 0.818 105 L CB 2.205 44.149 42.059 -0.191 0.000 1.306 105 L HN 0.700 nan 8.230 nan 0.000 0.430 106 N N 1.116 119.671 118.700 -0.242 0.000 2.494 106 N HA 0.547 5.308 4.740 0.035 0.000 0.270 106 N C -1.766 173.497 175.510 -0.413 0.000 1.285 106 N CA -0.564 52.340 53.050 -0.243 0.000 0.812 106 N CB 2.501 40.807 38.487 -0.302 0.000 1.557 106 N HN 0.623 nan 8.380 nan 0.000 0.487 107 I N 2.001 122.357 120.570 -0.357 0.000 2.448 107 I HA 0.322 4.513 4.170 0.035 0.000 0.281 107 I C -1.192 174.853 176.117 -0.120 0.000 1.027 107 I CA -0.681 60.352 61.300 -0.446 0.000 1.111 107 I CB 0.415 37.848 38.000 -0.946 0.000 1.236 107 I HN 0.732 nan 8.210 nan 0.000 0.452 108 H N 9.221 128.248 119.070 -0.071 0.000 2.527 108 H HA 0.427 5.003 4.556 0.034 0.000 0.321 108 H C -2.061 173.228 175.328 -0.064 0.000 1.087 108 H CA -1.987 54.057 56.048 -0.007 0.000 1.337 108 H CB 1.452 31.264 29.762 0.083 0.000 1.440 108 H HN 0.308 nan 8.280 nan 0.000 0.490 109 P HA 0.002 nan 4.420 nan 0.000 0.286 109 P C -1.035 175.981 177.300 -0.473 0.000 1.577 109 P CA 0.262 63.091 63.100 -0.451 0.000 0.805 109 P CB -0.311 31.145 31.700 -0.408 0.000 1.706 110 S N -0.898 114.633 115.700 -0.281 0.000 2.615 110 S HA 0.410 4.901 4.470 0.035 0.000 0.269 110 S C -0.746 173.889 174.600 0.057 0.000 1.161 110 S CA -0.948 57.230 58.200 -0.037 0.000 0.817 110 S CB 0.725 64.050 63.200 0.209 0.000 1.131 110 S HN -0.048 nan 8.310 nan 0.000 0.467 111 L N 2.293 123.584 121.223 0.113 0.000 2.387 111 L HA 0.345 4.706 4.340 0.035 0.000 0.267 111 L C -0.469 176.461 176.870 0.100 0.000 1.197 111 L CA -0.676 54.214 54.840 0.084 0.000 1.070 111 L CB -0.184 41.921 42.059 0.076 0.000 1.349 111 L HN 0.530 nan 8.230 nan 0.000 0.422 112 L N 5.073 126.351 121.223 0.093 0.000 2.529 112 L HA 0.003 4.364 4.340 0.035 0.000 0.287 112 L C -1.139 175.728 176.870 -0.004 0.000 1.241 112 L CA -0.361 54.499 54.840 0.033 0.000 0.857 112 L CB 0.207 42.250 42.059 -0.026 0.000 1.113 112 L HN 0.247 nan 8.230 nan 0.000 0.504 113 P HA -0.037 nan 4.420 nan 0.000 0.242 113 P C -0.438 176.818 177.300 -0.072 0.000 1.197 113 P CA 0.542 63.602 63.100 -0.067 0.000 0.765 113 P CB 0.138 31.793 31.700 -0.075 0.000 0.936 114 K N 0.604 120.977 120.400 -0.045 0.000 2.416 114 K HA 0.032 4.373 4.320 0.035 0.000 0.283 114 K C -0.059 176.554 176.600 0.022 0.000 1.037 114 K CA -0.113 56.098 56.287 -0.127 0.000 0.995 114 K CB -0.612 31.868 32.500 -0.033 0.000 0.938 114 K HN 0.205 nan 8.250 nan 0.000 0.475 115 Y N -1.155 119.174 120.300 0.048 0.000 3.091 115 Y HA -0.201 4.369 4.550 0.034 0.000 0.189 115 Y C -2.087 173.903 175.900 0.149 0.000 1.520 115 Y CA -0.538 57.612 58.100 0.083 0.000 1.121 115 Y CB -1.905 36.607 38.460 0.087 0.000 1.411 115 Y HN 0.500 nan 8.280 nan 0.000 0.459 116 P HA 0.429 nan 4.420 nan 0.000 0.274 116 P C 0.979 178.315 177.300 0.059 0.000 1.231 116 P CA 1.287 64.342 63.100 -0.075 0.000 0.790 116 P CB 1.232 32.860 31.700 -0.120 0.000 0.951 117 G N 0.600 109.424 108.800 0.040 0.000 2.527 117 G HA2 -0.175 3.806 3.960 0.035 0.000 0.227 117 G HA3 -0.175 3.806 3.960 0.035 0.000 0.227 117 G C -0.907 174.112 174.900 0.198 0.000 1.291 117 G CA -0.614 44.568 45.100 0.135 0.000 0.904 117 G HN 0.530 nan 8.290 nan 0.000 0.577 118 L N 0.494 121.721 121.223 0.006 0.000 2.431 118 L HA 0.606 4.967 4.340 0.035 0.000 0.260 118 L C 1.261 178.016 176.870 -0.192 0.000 1.098 118 L CA -0.405 54.311 54.840 -0.207 0.000 0.800 118 L CB 0.686 42.459 42.059 -0.476 0.000 1.210 118 L HN 0.858 nan 8.230 nan 0.000 0.465 119 H N -1.165 117.905 119.070 -0.001 0.000 2.862 119 H HA -0.185 4.392 4.556 0.035 0.000 0.290 119 H C 1.531 176.792 175.328 -0.112 0.000 1.211 119 H CA 0.730 56.761 56.048 -0.028 0.000 1.140 119 H CB -2.040 27.717 29.762 -0.008 0.000 1.341 119 H HN 0.971 nan 8.280 nan 0.000 0.392 120 T N -2.142 112.333 114.554 -0.131 0.000 2.516 120 T HA -0.307 4.064 4.350 0.035 0.000 0.261 120 T C 1.770 176.197 174.700 -0.456 0.000 1.130 120 T CA 1.989 63.912 62.100 -0.296 0.000 1.193 120 T CB -0.407 68.219 68.868 -0.404 0.000 0.864 120 T HN 0.635 nan 8.240 nan 0.000 0.410 121 H N 1.583 120.541 119.070 -0.186 0.000 2.272 121 H HA -0.151 4.426 4.556 0.034 0.000 0.289 121 H C 2.649 177.780 175.328 -0.330 0.000 1.100 121 H CA 2.325 58.195 56.048 -0.296 0.000 1.209 121 H CB -0.654 29.058 29.762 -0.083 0.000 1.348 121 H HN 0.438 nan 8.280 nan 0.000 0.481 122 R N 1.122 121.587 120.500 -0.059 0.000 2.103 122 R HA -0.173 4.187 4.340 0.035 0.000 0.242 122 R C 2.353 178.547 176.300 -0.178 0.000 1.142 122 R CA 1.867 57.913 56.100 -0.090 0.000 0.960 122 R CB -0.017 30.260 30.300 -0.039 0.000 0.858 122 R HN 0.517 nan 8.270 nan 0.000 0.439 123 Q N -0.412 119.224 119.800 -0.273 0.000 2.124 123 Q HA -0.119 4.241 4.340 0.035 0.000 0.202 123 Q C 2.196 177.904 176.000 -0.486 0.000 0.977 123 Q CA 1.430 57.029 55.803 -0.341 0.000 0.850 123 Q CB -0.146 28.331 28.738 -0.434 0.000 0.901 123 Q HN 0.431 nan 8.270 nan 0.000 0.429 124 A N 1.453 123.837 122.820 -0.727 0.000 1.865 124 A HA -0.187 4.154 4.320 0.035 0.000 0.217 124 A C 2.141 179.560 177.584 -0.275 0.000 1.191 124 A CA 1.237 52.936 52.037 -0.562 0.000 0.623 124 A CB -0.860 17.618 19.000 -0.871 0.000 0.826 124 A HN 0.266 nan 8.150 nan 0.000 0.444 125 L N -0.688 120.389 121.223 -0.242 0.000 1.970 125 L HA -0.251 4.110 4.340 0.035 0.000 0.212 125 L C 2.770 179.587 176.870 -0.088 0.000 1.071 125 L CA 1.962 56.725 54.840 -0.129 0.000 0.751 125 L CB -0.859 41.141 42.059 -0.099 0.000 0.889 125 L HN 0.512 nan 8.230 nan 0.000 0.432 126 E N 0.435 120.582 120.200 -0.089 0.000 2.026 126 E HA -0.271 4.100 4.350 0.035 0.000 0.206 126 E C 1.594 178.182 176.600 -0.019 0.000 1.028 126 E CA 1.937 58.309 56.400 -0.047 0.000 0.845 126 E CB -0.461 29.213 29.700 -0.042 0.000 0.772 126 E HN 0.487 nan 8.360 nan 0.000 0.462 127 N N 0.121 118.823 118.700 0.002 0.000 2.724 127 N HA -0.018 4.743 4.740 0.035 0.000 0.198 127 N C 0.342 175.869 175.510 0.029 0.000 1.301 127 N CA 0.832 53.914 53.050 0.054 0.000 0.942 127 N CB -0.151 38.440 38.487 0.173 0.000 1.033 127 N HN 0.348 nan 8.380 nan 0.000 0.447 128 G N 0.778 109.575 108.800 -0.005 0.000 2.393 128 G HA2 -0.275 3.706 3.960 0.035 0.000 0.299 128 G HA3 -0.275 3.706 3.960 0.035 0.000 0.299 128 G C -0.909 173.988 174.900 -0.006 0.000 0.990 128 G CA -0.048 45.047 45.100 -0.009 0.000 1.118 128 G HN 0.261 nan 8.290 nan 0.000 0.513 129 D N -0.238 120.153 120.400 -0.015 0.000 2.345 129 D HA 0.326 4.986 4.640 0.035 0.000 0.247 129 D C 1.557 177.839 176.300 -0.030 0.000 1.108 129 D CA 0.046 54.045 54.000 -0.002 0.000 0.894 129 D CB 0.910 41.723 40.800 0.021 0.000 1.203 129 D HN 0.677 nan 8.370 nan 0.000 0.430 130 E N 0.318 120.498 120.200 -0.033 0.000 2.479 130 E HA 0.029 4.400 4.350 0.035 0.000 0.193 130 E C -0.187 176.351 176.600 -0.103 0.000 1.049 130 E CA 0.115 56.466 56.400 -0.082 0.000 0.870 130 E CB 0.509 30.168 29.700 -0.068 0.000 0.944 130 E HN 0.399 nan 8.360 nan 0.000 0.492 131 E N -0.124 120.054 120.200 -0.037 0.000 2.321 131 E HA 0.259 4.630 4.350 0.035 0.000 0.281 131 E C -1.842 174.811 176.600 0.088 0.000 0.910 131 E CA -0.660 55.733 56.400 -0.011 0.000 0.770 131 E CB 1.436 31.128 29.700 -0.013 0.000 1.225 131 E HN 0.205 nan 8.360 nan 0.000 0.417 132 H N 1.627 120.671 119.070 -0.043 0.000 2.908 132 H HA 0.912 5.490 4.556 0.037 0.000 0.350 132 H C -0.358 174.959 175.328 -0.017 0.000 1.217 132 H CA 0.296 56.330 56.048 -0.024 0.000 1.168 132 H CB 2.032 31.778 29.762 -0.027 0.000 1.891 132 H HN 0.641 nan 8.280 nan 0.000 0.566 133 G N -0.443 107.984 108.800 -0.622 0.000 2.348 133 G HA2 0.393 4.374 3.960 0.035 0.000 0.296 133 G HA3 0.393 4.374 3.960 0.035 0.000 0.296 133 G C -1.327 173.317 174.900 -0.427 0.000 1.258 133 G CA -0.030 44.822 45.100 -0.413 0.000 0.868 133 G HN 0.699 nan 8.290 nan 0.000 0.488 134 T N -1.017 113.404 114.554 -0.222 0.000 2.906 134 T HA 0.729 5.100 4.350 0.035 0.000 0.295 134 T C -1.086 173.565 174.700 -0.082 0.000 1.075 134 T CA -0.158 61.839 62.100 -0.171 0.000 1.005 134 T CB 1.652 70.417 68.868 -0.171 0.000 1.136 134 T HN 0.966 nan 8.240 nan 0.000 0.498 135 S N 1.752 117.431 115.700 -0.035 0.000 2.672 135 S HA 0.548 5.039 4.470 0.035 0.000 0.291 135 S C -0.849 173.762 174.600 0.017 0.000 1.145 135 S CA -0.639 57.577 58.200 0.026 0.000 1.013 135 S CB 1.527 64.784 63.200 0.096 0.000 1.017 135 S HN 0.662 nan 8.310 nan 0.000 0.487 136 V N 4.703 124.587 119.914 -0.049 0.000 2.465 136 V HA 0.588 4.729 4.120 0.035 0.000 0.279 136 V C -0.090 175.996 176.094 -0.012 0.000 1.045 136 V CA -0.353 61.853 62.300 -0.158 0.000 0.938 136 V CB 0.540 32.245 31.823 -0.196 0.000 0.986 136 V HN 1.071 nan 8.190 nan 0.000 0.467 137 H N 2.195 121.210 119.070 -0.092 0.000 3.008 137 H HA 0.667 5.244 4.556 0.035 0.000 0.354 137 H C -1.414 173.873 175.328 -0.067 0.000 1.252 137 H CA -1.117 54.903 56.048 -0.048 0.000 1.117 137 H CB 0.875 30.654 29.762 0.029 0.000 1.857 137 H HN 0.297 nan 8.280 nan 0.000 0.547 138 F N 1.107 121.177 119.950 0.200 0.000 2.443 138 F HA 0.332 4.881 4.527 0.037 0.000 0.353 138 F C 0.209 176.165 175.800 0.261 0.000 1.101 138 F CA -0.316 57.774 58.000 0.149 0.000 1.226 138 F CB 1.055 40.162 39.000 0.179 0.000 1.140 138 F HN 0.336 nan 8.300 nan 0.000 0.557 139 V N 3.454 123.566 119.914 0.331 0.000 2.498 139 V HA 0.383 4.524 4.120 0.035 0.000 0.279 139 V C 0.171 176.435 176.094 0.282 0.000 1.048 139 V CA -0.160 62.321 62.300 0.302 0.000 0.967 139 V CB 1.149 33.090 31.823 0.196 0.000 0.988 139 V HN 0.857 nan 8.190 nan 0.000 0.473 140 T N 2.198 116.897 114.554 0.241 0.000 2.887 140 T HA 0.268 4.639 4.350 0.035 0.000 0.292 140 T C 0.663 175.447 174.700 0.141 0.000 1.087 140 T CA -0.577 61.625 62.100 0.171 0.000 1.009 140 T CB 1.686 70.635 68.868 0.136 0.000 1.203 140 T HN 0.663 nan 8.240 nan 0.000 0.518 141 D N 1.140 121.606 120.400 0.110 0.000 2.221 141 D HA -0.083 4.578 4.640 0.035 0.000 0.204 141 D C 0.551 176.888 176.300 0.062 0.000 0.982 141 D CA 0.987 55.041 54.000 0.089 0.000 0.857 141 D CB 0.200 41.043 40.800 0.072 0.000 0.934 141 D HN 0.590 nan 8.370 nan 0.000 0.475 142 E N 1.811 122.039 120.200 0.047 0.000 2.159 142 E HA 0.078 4.449 4.350 0.035 0.000 0.272 142 E C 0.219 176.816 176.600 -0.005 0.000 1.138 142 E CA -0.552 55.855 56.400 0.011 0.000 0.915 142 E CB 0.953 30.650 29.700 -0.005 0.000 1.028 142 E HN -0.008 nan 8.360 nan 0.000 0.423 143 L N 5.046 126.263 121.223 -0.011 0.000 2.848 143 L HA -0.202 4.159 4.340 0.035 0.000 0.286 143 L C 0.300 177.104 176.870 -0.109 0.000 1.150 143 L CA 1.079 55.902 54.840 -0.028 0.000 0.958 143 L CB -0.754 41.283 42.059 -0.037 0.000 1.322 143 L HN 0.545 nan 8.230 nan 0.000 0.469 144 D N 2.326 122.662 120.400 -0.108 0.000 3.018 144 D HA -0.245 4.416 4.640 0.035 0.000 0.224 144 D C 1.255 177.282 176.300 -0.455 0.000 1.185 144 D CA 1.182 54.961 54.000 -0.367 0.000 0.858 144 D CB -1.007 39.441 40.800 -0.587 0.000 1.112 144 D HN 0.829 nan 8.370 nan 0.000 0.415 145 G N -0.063 108.585 108.800 -0.254 0.000 2.595 145 G HA2 0.275 4.256 3.960 0.035 0.000 0.213 145 G HA3 0.275 4.256 3.960 0.035 0.000 0.213 145 G C 1.064 175.876 174.900 -0.148 0.000 1.141 145 G CA 0.482 45.477 45.100 -0.174 0.000 0.806 145 G HN 0.519 nan 8.290 nan 0.000 0.530 146 G N 0.720 109.466 108.800 -0.090 0.000 2.855 146 G HA2 0.311 4.292 3.960 0.035 0.000 0.248 146 G HA3 0.311 4.292 3.960 0.035 0.000 0.248 146 G C -2.422 172.527 174.900 0.082 0.000 1.243 146 G CA -0.548 44.602 45.100 0.082 0.000 0.881 146 G HN 0.110 nan 8.290 nan 0.000 0.598 147 P HA 0.137 nan 4.420 nan 0.000 0.261 147 P C -0.011 177.449 177.300 0.268 0.000 1.203 147 P CA -0.288 62.939 63.100 0.212 0.000 0.767 147 P CB 0.718 32.583 31.700 0.276 0.000 0.785 148 V N 5.851 125.856 119.914 0.152 0.000 2.572 148 V HA 0.027 4.168 4.120 0.035 0.000 0.291 148 V C 1.697 177.896 176.094 0.174 0.000 1.039 148 V CA 0.654 63.049 62.300 0.159 0.000 1.055 148 V CB 0.490 32.361 31.823 0.080 0.000 0.969 148 V HN 0.526 nan 8.190 nan 0.000 0.482 149 I N 4.109 124.782 120.570 0.171 0.000 2.810 149 I HA 0.243 4.434 4.170 0.035 0.000 0.262 149 I C 0.047 176.316 176.117 0.253 0.000 1.131 149 I CA 0.830 62.252 61.300 0.204 0.000 1.453 149 I CB 0.413 38.488 38.000 0.126 0.000 1.161 149 I HN 0.415 nan 8.210 nan 0.000 0.444 150 L N 0.314 121.644 121.223 0.179 0.000 2.591 150 L HA 0.414 4.775 4.340 0.035 0.000 0.257 150 L C -1.645 175.277 176.870 0.087 0.000 0.935 150 L CA -0.187 54.764 54.840 0.185 0.000 0.873 150 L CB 1.942 44.125 42.059 0.206 0.000 1.397 150 L HN 0.029 nan 8.230 nan 0.000 0.414 151 Q N 2.454 122.302 119.800 0.080 0.000 2.399 151 Q HA 0.926 5.287 4.340 0.035 0.000 0.276 151 Q C -1.258 174.753 176.000 0.020 0.000 1.098 151 Q CA -0.975 54.846 55.803 0.029 0.000 0.827 151 Q CB 2.527 31.281 28.738 0.025 0.000 1.386 151 Q HN 0.800 nan 8.270 nan 0.000 0.443 152 A N 1.926 124.734 122.820 -0.019 0.000 2.410 152 A HA 0.411 4.752 4.320 0.035 0.000 0.289 152 A C -0.835 176.722 177.584 -0.045 0.000 1.200 152 A CA -0.695 51.328 52.037 -0.023 0.000 0.751 152 A CB 0.579 19.556 19.000 -0.039 0.000 1.161 152 A HN 0.547 nan 8.150 nan 0.000 0.459 153 K N 0.461 120.845 120.400 -0.026 0.000 2.168 153 K HA 0.555 4.896 4.320 0.035 0.000 0.258 153 K C -0.806 175.772 176.600 -0.038 0.000 1.010 153 K CA -0.303 55.964 56.287 -0.033 0.000 0.929 153 K CB 1.657 34.147 32.500 -0.016 0.000 0.998 153 K HN 0.380 nan 8.250 nan 0.000 0.479 154 V N 3.520 123.409 119.914 -0.041 0.000 2.711 154 V HA 0.271 4.412 4.120 0.035 0.000 0.304 154 V C -2.446 173.616 176.094 -0.053 0.000 1.097 154 V CA -2.081 60.197 62.300 -0.036 0.000 0.906 154 V CB 2.275 34.078 31.823 -0.035 0.000 1.015 154 V HN 0.675 nan 8.190 nan 0.000 0.427 155 P HA 0.220 nan 4.420 nan 0.000 0.271 155 P C -1.055 176.051 177.300 -0.324 0.000 1.218 155 P CA 0.069 63.003 63.100 -0.277 0.000 0.780 155 P CB 1.409 32.883 31.700 -0.377 0.000 0.901 156 V N 3.656 123.313 119.914 -0.428 0.000 2.407 156 V HA 0.360 4.501 4.120 0.035 0.000 0.291 156 V C -0.234 175.633 176.094 -0.379 0.000 1.018 156 V CA -0.313 61.822 62.300 -0.276 0.000 0.842 156 V CB 0.655 32.405 31.823 -0.122 0.000 0.996 156 V HN 0.354 nan 8.190 nan 0.000 0.426 157 F N 2.183 122.138 119.950 0.009 0.000 2.492 157 F HA 0.764 5.311 4.527 0.033 0.000 0.327 157 F C 0.782 176.582 175.800 -0.001 0.000 1.079 157 F CA -0.920 57.083 58.000 0.004 0.000 0.967 157 F CB 1.615 40.617 39.000 0.004 0.000 1.169 157 F HN 0.560 nan 8.300 nan 0.000 0.472 158 A N 1.350 124.298 122.820 0.212 0.000 2.546 158 A HA 0.429 4.770 4.320 0.035 0.000 0.243 158 A C 1.120 178.760 177.584 0.095 0.000 1.063 158 A CA 0.933 53.035 52.037 0.108 0.000 0.757 158 A CB -0.858 18.190 19.000 0.080 0.000 0.991 158 A HN 1.617 nan 8.150 nan 0.000 0.503 159 G N 1.996 110.832 108.800 0.061 0.000 2.211 159 G HA2 -0.140 3.841 3.960 0.035 0.000 0.201 159 G HA3 -0.140 3.841 3.960 0.035 0.000 0.201 159 G C -0.263 174.664 174.900 0.045 0.000 0.997 159 G CA 0.103 45.229 45.100 0.042 0.000 0.652 159 G HN 0.757 nan 8.290 nan 0.000 0.500 160 D N 1.767 122.204 120.400 0.061 0.000 2.249 160 D HA 0.539 5.200 4.640 0.035 0.000 0.246 160 D C 0.921 177.230 176.300 0.014 0.000 1.114 160 D CA 0.661 54.689 54.000 0.047 0.000 0.854 160 D CB 1.632 42.474 40.800 0.070 0.000 1.132 160 D HN 0.491 nan 8.370 nan 0.000 0.461 161 S N 0.846 116.547 115.700 0.001 0.000 2.669 161 S HA 0.126 4.617 4.470 0.035 0.000 0.270 161 S C 1.164 175.745 174.600 -0.032 0.000 1.225 161 S CA -0.684 57.506 58.200 -0.016 0.000 0.991 161 S CB 2.044 65.233 63.200 -0.019 0.000 0.987 161 S HN 0.521 nan 8.310 nan 0.000 0.552 162 E N 0.296 120.471 120.200 -0.042 0.000 2.153 162 E HA -0.215 4.156 4.350 0.035 0.000 0.194 162 E C 0.741 177.279 176.600 -0.103 0.000 0.988 162 E CA 1.561 57.923 56.400 -0.063 0.000 0.811 162 E CB -0.143 29.528 29.700 -0.048 0.000 0.746 162 E HN 0.708 nan 8.360 nan 0.000 0.466 163 D N 0.593 120.945 120.400 -0.079 0.000 2.162 163 D HA -0.121 4.540 4.640 0.035 0.000 0.203 163 D C 1.457 177.710 176.300 -0.079 0.000 0.967 163 D CA 0.689 54.636 54.000 -0.089 0.000 0.840 163 D CB -0.207 40.558 40.800 -0.058 0.000 0.972 163 D HN 0.228 nan 8.370 nan 0.000 0.482 164 D N 1.034 121.406 120.400 -0.048 0.000 2.104 164 D HA -0.130 4.531 4.640 0.035 0.000 0.194 164 D C 2.209 178.492 176.300 -0.029 0.000 0.994 164 D CA 0.424 54.409 54.000 -0.025 0.000 0.830 164 D CB -0.171 40.630 40.800 0.000 0.000 0.959 164 D HN 0.246 nan 8.370 nan 0.000 0.452 165 I N 0.692 121.244 120.570 -0.031 0.000 2.353 165 I HA -0.223 3.968 4.170 0.035 0.000 0.248 165 I C 1.951 178.037 176.117 -0.052 0.000 1.119 165 I CA 1.096 62.396 61.300 0.000 0.000 1.417 165 I CB -0.024 38.006 38.000 0.050 0.000 1.078 165 I HN -0.082 nan 8.210 nan 0.000 0.421 166 T N 1.282 115.705 114.554 -0.219 0.000 2.684 166 T HA -0.177 4.194 4.350 0.035 0.000 0.267 166 T C 1.907 176.481 174.700 -0.209 0.000 1.036 166 T CA 1.595 63.426 62.100 -0.447 0.000 1.148 166 T CB -0.407 68.115 68.868 -0.578 0.000 0.863 166 T HN 0.559 nan 8.240 nan 0.000 0.436 167 A N 1.149 123.886 122.820 -0.138 0.000 2.019 167 A HA -0.059 4.282 4.320 0.035 0.000 0.219 167 A C 2.271 179.806 177.584 -0.081 0.000 1.164 167 A CA 1.570 53.551 52.037 -0.093 0.000 0.644 167 A CB -0.508 18.457 19.000 -0.059 0.000 0.805 167 A HN 0.415 nan 8.150 nan 0.000 0.449 168 R N -0.485 119.979 120.500 -0.061 0.000 2.073 168 R HA -0.049 4.312 4.340 0.035 0.000 0.229 168 R C 1.872 178.133 176.300 -0.064 0.000 1.120 168 R CA 1.558 57.634 56.100 -0.040 0.000 0.967 168 R CB -0.275 30.022 30.300 -0.006 0.000 0.862 168 R HN 0.301 nan 8.270 nan 0.000 0.436 169 V N 1.156 121.032 119.914 -0.064 0.000 2.358 169 V HA -0.238 3.903 4.120 0.035 0.000 0.246 169 V C 2.378 178.387 176.094 -0.142 0.000 1.047 169 V CA 1.719 63.968 62.300 -0.086 0.000 1.035 169 V CB -0.556 31.253 31.823 -0.024 0.000 0.658 169 V HN 0.430 nan 8.190 nan 0.000 0.452 170 Q N -0.210 119.484 119.800 -0.177 0.000 2.077 170 Q HA -0.246 4.115 4.340 0.035 0.000 0.206 170 Q C 2.398 178.065 176.000 -0.555 0.000 0.989 170 Q CA 2.407 58.001 55.803 -0.348 0.000 0.853 170 Q CB -0.429 28.125 28.738 -0.308 0.000 0.907 170 Q HN 0.649 nan 8.270 nan 0.000 0.418 171 T N 0.970 115.330 114.554 -0.323 0.000 2.699 171 T HA -0.197 4.174 4.350 0.035 0.000 0.268 171 T C 1.743 176.359 174.700 -0.141 0.000 1.036 171 T CA 1.261 63.241 62.100 -0.200 0.000 1.147 171 T CB -0.118 68.706 68.868 -0.073 0.000 0.862 171 T HN 0.248 nan 8.240 nan 0.000 0.446 172 Q N 0.882 120.606 119.800 -0.127 0.000 2.079 172 Q HA -0.034 4.327 4.340 0.035 0.000 0.200 172 Q C 2.346 178.301 176.000 -0.076 0.000 0.974 172 Q CA 1.200 56.956 55.803 -0.078 0.000 0.840 172 Q CB -0.374 28.318 28.738 -0.076 0.000 0.898 172 Q HN 0.663 nan 8.270 nan 0.000 0.430 173 E N 0.032 120.153 120.200 -0.131 0.000 2.097 173 E HA -0.206 4.165 4.350 0.035 0.000 0.196 173 E C 1.793 178.444 176.600 0.084 0.000 1.000 173 E CA 1.050 57.405 56.400 -0.075 0.000 0.804 173 E CB -0.251 29.384 29.700 -0.108 0.000 0.740 173 E HN 0.630 nan 8.360 nan 0.000 0.454 174 H N -0.697 118.383 119.070 0.016 0.000 2.521 174 H HA 0.009 4.584 4.556 0.032 0.000 0.286 174 H C 1.918 177.251 175.328 0.008 0.000 1.034 174 H CA 0.267 56.331 56.048 0.025 0.000 1.278 174 H CB 0.183 29.954 29.762 0.016 0.000 1.386 174 H HN 0.173 nan 8.280 nan 0.000 0.567 175 A N 1.162 124.044 122.820 0.104 0.000 1.901 175 A HA 0.007 4.348 4.320 0.035 0.000 0.210 175 A C 2.251 179.827 177.584 -0.013 0.000 1.208 175 A CA 0.614 52.671 52.037 0.034 0.000 0.644 175 A CB -0.313 18.697 19.000 0.015 0.000 0.863 175 A HN 0.459 nan 8.150 nan 0.000 0.454 176 I N -4.726 115.832 120.570 -0.020 0.000 2.876 176 I HA 0.022 4.213 4.170 0.035 0.000 0.264 176 I C 2.266 178.359 176.117 -0.041 0.000 1.204 176 I CA 0.932 62.185 61.300 -0.078 0.000 1.485 176 I CB -0.329 37.627 38.000 -0.074 0.000 1.103 176 I HN 0.201 nan 8.210 nan 0.000 0.446 177 Y N 2.864 123.094 120.300 -0.116 0.000 2.133 177 Y HA 0.077 4.646 4.550 0.031 0.000 0.287 177 Y C -0.376 175.433 175.900 -0.153 0.000 1.134 177 Y CA 0.739 58.766 58.100 -0.122 0.000 1.133 177 Y CB -1.889 36.533 38.460 -0.063 0.000 0.987 177 Y HN 0.164 nan 8.280 nan 0.000 0.502 178 P HA -0.180 nan 4.420 nan 0.000 0.218 178 P C 1.897 179.095 177.300 -0.171 0.000 1.148 178 P CA 1.353 64.385 63.100 -0.113 0.000 0.822 178 P CB -0.141 31.514 31.700 -0.075 0.000 0.784 179 L N -0.528 120.556 121.223 -0.232 0.000 1.994 179 L HA -0.127 4.234 4.340 0.035 0.000 0.208 179 L C 2.141 178.564 176.870 -0.745 0.000 1.071 179 L CA 1.919 56.477 54.840 -0.470 0.000 0.745 179 L CB -1.222 40.520 42.059 -0.528 0.000 0.892 179 L HN -0.187 nan 8.230 nan 0.000 0.431 180 V N 0.024 119.591 119.914 -0.579 0.000 2.343 180 V HA -0.314 3.827 4.120 0.035 0.000 0.247 180 V C 2.546 178.599 176.094 -0.069 0.000 1.051 180 V CA 2.171 64.242 62.300 -0.382 0.000 1.036 180 V CB -0.535 31.229 31.823 -0.098 0.000 0.654 180 V HN 0.450 nan 8.190 nan 0.000 0.451 181 I N 1.003 121.518 120.570 -0.092 0.000 2.226 181 I HA -0.236 3.955 4.170 0.035 0.000 0.245 181 I C 2.676 178.840 176.117 0.078 0.000 1.100 181 I CA 1.789 63.074 61.300 -0.026 0.000 1.374 181 I CB -0.523 37.377 38.000 -0.165 0.000 1.057 181 I HN 0.499 nan 8.210 nan 0.000 0.413 182 S N 0.253 115.943 115.700 -0.016 0.000 2.382 182 S HA -0.188 4.303 4.470 0.035 0.000 0.228 182 S C 1.777 176.500 174.600 0.206 0.000 1.027 182 S CA 0.646 58.876 58.200 0.049 0.000 0.991 182 S CB -0.701 62.486 63.200 -0.020 0.000 0.823 182 S HN 0.431 nan 8.310 nan 0.000 0.469 183 W N 1.178 122.520 121.300 0.071 0.000 2.338 183 W HA 0.065 4.731 4.660 0.010 0.000 0.304 183 W C 2.194 178.777 176.519 0.107 0.000 1.212 183 W CA -0.117 57.271 57.345 0.070 0.000 1.264 183 W CB -1.563 27.939 29.460 0.070 0.000 1.142 183 W HN 0.380 nan 8.180 nan 0.000 0.512 184 F N 1.090 121.205 119.950 0.274 0.000 2.113 184 F HA -0.092 4.453 4.527 0.031 0.000 0.297 184 F C 2.382 178.262 175.800 0.133 0.000 1.103 184 F CA 2.431 60.547 58.000 0.194 0.000 1.248 184 F CB -0.760 38.323 39.000 0.138 0.000 0.999 184 F HN -0.166 nan 8.300 nan 0.000 0.475 185 A N -0.487 122.460 122.820 0.211 0.000 2.024 185 A HA -0.181 4.160 4.320 0.035 0.000 0.220 185 A C 1.500 179.088 177.584 0.007 0.000 1.164 185 A CA 1.882 53.974 52.037 0.092 0.000 0.643 185 A CB -0.785 18.283 19.000 0.113 0.000 0.806 185 A HN 0.457 nan 8.150 nan 0.000 0.451 186 D N -0.955 119.467 120.400 0.038 0.000 2.325 186 D HA 0.281 4.941 4.640 0.035 0.000 0.225 186 D C 1.287 177.567 176.300 -0.033 0.000 1.096 186 D CA 0.841 54.852 54.000 0.018 0.000 0.844 186 D CB -0.218 40.621 40.800 0.065 0.000 0.925 186 D HN 0.534 nan 8.370 nan 0.000 0.513 187 G N 1.710 110.442 108.800 -0.113 0.000 2.187 187 G HA2 -0.406 3.575 3.960 0.035 0.000 0.261 187 G HA3 -0.406 3.575 3.960 0.035 0.000 0.261 187 G C 1.191 176.047 174.900 -0.074 0.000 1.000 187 G CA 0.260 45.270 45.100 -0.150 0.000 0.718 187 G HN 0.369 nan 8.290 nan 0.000 0.519 188 R N -1.491 118.999 120.500 -0.017 0.000 2.246 188 R HA 0.330 4.691 4.340 0.035 0.000 0.199 188 R C 0.705 177.036 176.300 0.052 0.000 0.984 188 R CA 0.293 56.391 56.100 -0.005 0.000 1.015 188 R CB 0.301 30.576 30.300 -0.041 0.000 0.930 188 R HN 0.379 nan 8.270 nan 0.000 0.475 189 L N 1.188 122.501 121.223 0.149 0.000 2.333 189 L HA 0.392 4.753 4.340 0.035 0.000 0.280 189 L C -1.080 176.045 176.870 0.425 0.000 1.004 189 L CA -0.175 54.873 54.840 0.347 0.000 0.820 189 L CB 1.314 43.692 42.059 0.533 0.000 1.247 189 L HN -0.169 nan 8.230 nan 0.000 0.416 190 K N 4.817 125.505 120.400 0.481 0.000 2.533 190 K HA 0.582 4.922 4.320 0.035 0.000 0.272 190 K C -1.584 175.187 176.600 0.285 0.000 0.985 190 K CA -0.863 55.647 56.287 0.371 0.000 0.876 190 K CB 2.722 35.320 32.500 0.164 0.000 1.452 190 K HN 0.614 nan 8.250 nan 0.000 0.439 191 M N 2.923 122.505 119.600 -0.031 0.000 2.204 191 M HA 0.339 4.839 4.480 0.035 0.000 0.293 191 M C -1.798 174.562 176.300 0.099 0.000 0.994 191 M CA -0.391 54.794 55.300 -0.191 0.000 0.925 191 M CB 1.211 33.180 32.600 -1.051 0.000 1.577 191 M HN 0.765 nan 8.290 nan 0.000 0.439 192 H N 2.408 121.504 119.070 0.044 0.000 3.046 192 H HA 0.378 4.954 4.556 0.034 0.000 0.361 192 H C -1.055 174.365 175.328 0.153 0.000 1.235 192 H CA -0.642 55.404 56.048 -0.003 0.000 1.146 192 H CB 0.841 30.512 29.762 -0.153 0.000 1.859 192 H HN 0.874 nan 8.280 nan 0.000 0.548 193 E N 0.589 120.863 120.200 0.124 0.000 2.476 193 E HA -0.320 4.051 4.350 0.035 0.000 0.251 193 E C -0.380 176.272 176.600 0.088 0.000 1.130 193 E CA 0.753 57.213 56.400 0.099 0.000 0.736 193 E CB -1.348 28.427 29.700 0.125 0.000 1.298 193 E HN 0.835 nan 8.360 nan 0.000 0.400 194 N N -1.245 117.497 118.700 0.070 0.000 2.708 194 N HA -0.271 4.490 4.740 0.035 0.000 0.251 194 N C -0.978 174.561 175.510 0.048 0.000 1.017 194 N CA 1.271 54.352 53.050 0.051 0.000 0.742 194 N CB -0.484 38.030 38.487 0.045 0.000 0.943 194 N HN 0.590 nan 8.380 nan 0.000 0.539 195 A N -0.708 122.153 122.820 0.070 0.000 2.469 195 A HA 0.901 5.242 4.320 0.035 0.000 0.299 195 A C -0.586 177.011 177.584 0.022 0.000 1.098 195 A CA -0.141 51.887 52.037 -0.015 0.000 0.737 195 A CB 1.597 20.507 19.000 -0.150 0.000 1.312 195 A HN 0.648 nan 8.150 nan 0.000 0.414 196 A N 0.114 122.909 122.820 -0.043 0.000 2.292 196 A HA 0.665 5.006 4.320 0.035 0.000 0.319 196 A C -1.486 176.064 177.584 -0.056 0.000 1.206 196 A CA -0.236 51.928 52.037 0.211 0.000 0.835 196 A CB 0.023 19.264 19.000 0.402 0.000 1.164 196 A HN 0.758 nan 8.150 nan 0.000 0.505 197 W N 2.066 123.469 121.300 0.172 0.000 2.600 197 W HA 0.568 5.247 4.660 0.032 0.000 0.325 197 W C -0.791 175.795 176.519 0.112 0.000 1.034 197 W CA -0.574 56.840 57.345 0.114 0.000 1.226 197 W CB 1.718 31.248 29.460 0.117 0.000 1.379 197 W HN 0.489 nan 8.180 nan 0.000 0.466 198 L N 5.238 126.575 121.223 0.190 0.000 2.305 198 L HA 0.482 4.843 4.340 0.035 0.000 0.284 198 L C 0.233 177.088 176.870 -0.026 0.000 1.013 198 L CA -0.204 54.626 54.840 -0.016 0.000 0.819 198 L CB 0.842 42.745 42.059 -0.261 0.000 1.227 198 L HN 0.575 nan 8.230 nan 0.000 0.417 199 D N 4.373 124.745 120.400 -0.047 0.000 2.837 199 D HA -0.205 4.456 4.640 0.035 0.000 0.230 199 D C 1.064 177.397 176.300 0.055 0.000 1.152 199 D CA 1.405 55.386 54.000 -0.032 0.000 0.736 199 D CB -1.149 39.598 40.800 -0.088 0.000 1.084 199 D HN 1.238 nan 8.370 nan 0.000 0.429 200 G N -0.070 108.813 108.800 0.138 0.000 2.179 200 G HA2 -0.364 3.617 3.960 0.035 0.000 0.260 200 G HA3 -0.364 3.617 3.960 0.035 0.000 0.260 200 G C 0.145 175.270 174.900 0.374 0.000 0.977 200 G CA 0.746 45.964 45.100 0.198 0.000 0.641 200 G HN 0.657 nan 8.290 nan 0.000 0.533 201 Q N 0.316 120.303 119.800 0.312 0.000 2.256 201 Q HA 0.577 4.938 4.340 0.035 0.000 0.257 201 Q C 0.499 176.567 176.000 0.115 0.000 0.936 201 Q CA -0.944 55.012 55.803 0.255 0.000 0.903 201 Q CB 0.778 29.585 28.738 0.114 0.000 1.263 201 Q HN 0.382 nan 8.270 nan 0.000 0.440 202 R N 3.975 124.328 120.500 -0.245 0.000 2.537 202 R HA 0.177 4.538 4.340 0.035 0.000 0.280 202 R C -0.797 175.249 176.300 -0.424 0.000 1.058 202 R CA 0.040 55.572 56.100 -0.947 0.000 1.057 202 R CB 0.312 29.942 30.300 -1.117 0.000 0.973 202 R HN 0.641 nan 8.270 nan 0.000 0.438 203 L N 6.802 127.803 121.223 -0.371 0.000 2.325 203 L HA 0.463 4.824 4.340 0.035 0.000 0.279 203 L C -1.576 175.207 176.870 -0.146 0.000 1.054 203 L CA -2.252 52.502 54.840 -0.144 0.000 0.804 203 L CB 1.460 43.514 42.059 -0.009 0.000 1.200 203 L HN 0.611 nan 8.230 nan 0.000 0.436 204 P HA 0.107 nan 4.420 nan 0.000 0.271 204 P C -2.323 174.944 177.300 -0.055 0.000 1.244 204 P CA -1.157 61.893 63.100 -0.084 0.000 0.793 204 P CB 0.047 31.703 31.700 -0.072 0.000 0.984 205 P HA -0.150 nan 4.420 nan 0.000 0.218 205 P C 1.460 178.752 177.300 -0.014 0.000 1.146 205 P CA 1.532 64.611 63.100 -0.035 0.000 0.813 205 P CB 0.083 31.760 31.700 -0.039 0.000 0.778 206 Q N -0.903 118.890 119.800 -0.011 0.000 2.360 206 Q HA 0.296 4.657 4.340 0.035 0.000 0.202 206 Q C 0.617 176.638 176.000 0.036 0.000 0.915 206 Q CA 0.358 56.165 55.803 0.006 0.000 0.943 206 Q CB -0.209 28.525 28.738 -0.006 0.000 1.064 206 Q HN 0.117 nan 8.270 nan 0.000 0.511 207 G N -0.256 108.573 108.800 0.049 0.000 2.756 207 G HA2 -0.332 3.649 3.960 0.035 0.000 0.678 207 G HA3 -0.332 3.649 3.960 0.035 0.000 0.678 207 G C -1.006 173.969 174.900 0.124 0.000 1.349 207 G CA -0.471 44.697 45.100 0.113 0.000 0.847 207 G HN 0.249 nan 8.290 nan 0.000 0.548 208 Y N 0.700 121.055 120.300 0.091 0.000 2.996 208 Y HA 0.289 4.865 4.550 0.042 0.000 0.347 208 Y C 0.843 176.782 175.900 0.065 0.000 1.276 208 Y CA 1.641 59.787 58.100 0.076 0.000 1.601 208 Y CB -0.181 38.370 38.460 0.151 0.000 1.193 208 Y HN 1.493 nan 8.280 nan 0.000 0.582 209 A N 0.000 122.425 122.820 -0.659 0.000 2.254 209 A HA 0.000 4.341 4.320 0.035 0.000 0.244 209 A CA 0.000 51.729 52.037 -0.513 0.000 0.836 209 A CB 0.000 18.848 19.000 -0.253 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486