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 1yla_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMANIAVQR IKREFKEVLK SEETSKNQIK VDLVDENFTE LRGEIAGPPD DATA SEQUENCE TPYEGGRYQL EIKIPETYPF NPPKVRFITK IWHPNISSVT GAICLDILKD DATA SEQUENCE QWAAAMTLRT VLLSLQALLA AAEPDDPQDA VVANQYKQNP EMFKQTARLW DATA SEQUENCE AHVYAGAPVS SPEYTKKIEN LCAMGFDRNA VIVALSSKSW DVETATELLL DATA SEQUENCE S 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 -1 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 0 S N -0.034 115.669 115.700 0.005 0.000 2.718 0 S HA 0.855 5.326 4.470 0.001 0.000 0.300 0 S C 0.749 175.367 174.600 0.030 0.000 1.117 0 S CA -0.646 57.566 58.200 0.020 0.000 1.002 0 S CB 1.241 64.460 63.200 0.031 0.000 1.092 0 S HN 0.254 nan 8.310 nan 0.000 0.542 1 M N 2.076 121.705 119.600 0.048 0.000 2.245 1 M HA 0.494 4.975 4.480 0.001 0.000 0.292 1 M C 0.558 176.889 176.300 0.051 0.000 1.176 1 M CA -0.788 54.541 55.300 0.049 0.000 1.035 1 M CB 0.746 33.381 32.600 0.058 0.000 1.440 1 M HN 0.804 nan 8.290 nan 0.000 0.494 2 A N 0.946 123.798 122.820 0.054 0.000 2.386 2 A HA 0.099 4.420 4.320 0.001 0.000 0.248 2 A C 0.711 178.326 177.584 0.051 0.000 1.082 2 A CA -0.185 51.885 52.037 0.054 0.000 0.789 2 A CB -0.117 18.922 19.000 0.065 0.000 1.025 2 A HN 0.996 nan 8.150 nan 0.000 0.490 3 N N 1.277 120.004 118.700 0.045 0.000 2.037 3 N HA -0.236 4.505 4.740 0.001 0.000 0.196 3 N C 1.452 176.980 175.510 0.029 0.000 1.034 3 N CA 2.429 55.501 53.050 0.036 0.000 0.861 3 N CB -0.310 38.197 38.487 0.034 0.000 1.039 3 N HN 0.712 nan 8.380 nan 0.000 0.427 4 I N -0.480 120.114 120.570 0.039 0.000 2.335 4 I HA -0.251 3.919 4.170 0.001 0.000 0.251 4 I C 1.921 178.046 176.117 0.012 0.000 1.129 4 I CA 1.350 62.664 61.300 0.023 0.000 1.402 4 I CB -0.247 37.779 38.000 0.043 0.000 1.069 4 I HN 0.352 nan 8.210 nan 0.000 0.424 5 A N -0.008 122.837 122.820 0.041 0.000 1.872 5 A HA -0.124 4.197 4.320 0.001 0.000 0.214 5 A C 2.248 179.854 177.584 0.036 0.000 1.187 5 A CA 1.730 53.817 52.037 0.083 0.000 0.614 5 A CB -0.972 18.083 19.000 0.091 0.000 0.826 5 A HN 0.314 nan 8.150 nan 0.000 0.442 6 V N 0.272 120.188 119.914 0.005 0.000 2.255 6 V HA -0.286 3.835 4.120 0.001 0.000 0.247 6 V C 2.705 178.705 176.094 -0.156 0.000 1.051 6 V CA 2.062 64.322 62.300 -0.067 0.000 1.018 6 V CB -0.953 30.876 31.823 0.010 0.000 0.641 6 V HN 0.528 nan 8.190 nan 0.000 0.445 7 Q N -0.258 119.498 119.800 -0.073 0.000 2.135 7 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 7 Q C 2.430 178.392 176.000 -0.063 0.000 0.981 7 Q CA 1.330 57.090 55.803 -0.071 0.000 0.856 7 Q CB -0.472 28.250 28.738 -0.027 0.000 0.902 7 Q HN 0.518 nan 8.270 nan 0.000 0.425 8 R N 0.284 120.773 120.500 -0.018 0.000 2.062 8 R HA -0.026 4.315 4.340 0.001 0.000 0.231 8 R C 2.271 178.596 176.300 0.042 0.000 1.136 8 R CA 0.685 56.814 56.100 0.048 0.000 0.948 8 R CB -0.655 29.727 30.300 0.137 0.000 0.845 8 R HN 0.251 nan 8.270 nan 0.000 0.430 9 I N 1.538 122.083 120.570 -0.042 0.000 2.226 9 I HA -0.248 3.923 4.170 0.001 0.000 0.245 9 I C 2.020 177.984 176.117 -0.254 0.000 1.100 9 I CA 1.425 62.623 61.300 -0.170 0.000 1.374 9 I CB -0.665 37.160 38.000 -0.292 0.000 1.057 9 I HN 0.160 nan 8.210 nan 0.000 0.413 10 K N 0.424 120.568 120.400 -0.426 0.000 2.097 10 K HA -0.175 4.146 4.320 0.001 0.000 0.205 10 K C 2.058 178.617 176.600 -0.069 0.000 1.050 10 K CA 1.388 57.447 56.287 -0.380 0.000 0.938 10 K CB -0.167 32.076 32.500 -0.429 0.000 0.718 10 K HN 0.384 nan 8.250 nan 0.000 0.442 11 R N 1.013 121.483 120.500 -0.050 0.000 2.153 11 R HA -0.013 4.328 4.340 0.001 0.000 0.218 11 R C 1.375 177.689 176.300 0.023 0.000 1.072 11 R CA 1.238 57.336 56.100 -0.003 0.000 0.990 11 R CB -0.077 30.218 30.300 -0.008 0.000 0.889 11 R HN 0.156 nan 8.270 nan 0.000 0.452 12 E N 0.086 120.313 120.200 0.046 0.000 2.230 12 E HA -0.078 4.272 4.350 0.001 0.000 0.192 12 E C 1.375 178.030 176.600 0.091 0.000 0.987 12 E CA 0.697 57.140 56.400 0.072 0.000 0.841 12 E CB -0.080 29.691 29.700 0.118 0.000 0.783 12 E HN 0.371 nan 8.360 nan 0.000 0.481 13 F N 2.315 122.240 119.950 -0.041 0.000 2.128 13 F HA -0.136 4.387 4.527 -0.007 0.000 0.295 13 F C 2.335 178.133 175.800 -0.004 0.000 1.100 13 F CA 1.369 59.358 58.000 -0.017 0.000 1.260 13 F CB 0.162 39.152 39.000 -0.017 0.000 1.009 13 F HN -0.225 nan 8.300 nan 0.000 0.476 14 K N 0.788 121.148 120.400 -0.067 0.000 2.002 14 K HA -0.295 4.026 4.320 0.001 0.000 0.209 14 K C 2.198 178.715 176.600 -0.139 0.000 1.048 14 K CA 1.979 58.183 56.287 -0.139 0.000 0.930 14 K CB -0.575 31.913 32.500 -0.019 0.000 0.714 14 K HN 0.479 nan 8.250 nan 0.000 0.438 15 E N 0.266 120.424 120.200 -0.070 0.000 2.130 15 E HA -0.202 4.148 4.350 0.001 0.000 0.196 15 E C 1.856 178.411 176.600 -0.075 0.000 0.998 15 E CA 1.546 57.914 56.400 -0.053 0.000 0.806 15 E CB 0.050 29.739 29.700 -0.018 0.000 0.738 15 E HN 0.209 nan 8.360 nan 0.000 0.459 16 V N 1.162 121.015 119.914 -0.103 0.000 2.358 16 V HA -0.229 3.892 4.120 0.001 0.000 0.246 16 V C 2.386 178.391 176.094 -0.149 0.000 1.047 16 V CA 1.393 63.631 62.300 -0.104 0.000 1.035 16 V CB -0.320 31.448 31.823 -0.093 0.000 0.658 16 V HN 0.359 nan 8.190 nan 0.000 0.452 17 L N -0.187 120.883 121.223 -0.256 0.000 2.265 17 L HA -0.116 4.225 4.340 0.001 0.000 0.215 17 L C 1.817 178.604 176.870 -0.137 0.000 1.117 17 L CA 1.333 56.027 54.840 -0.243 0.000 0.782 17 L CB -0.487 41.350 42.059 -0.371 0.000 0.914 17 L HN 0.361 nan 8.230 nan 0.000 0.441 18 K N -0.288 120.047 120.400 -0.109 0.000 2.414 18 K HA 0.159 4.479 4.320 0.001 0.000 0.204 18 K C 0.641 177.213 176.600 -0.047 0.000 1.026 18 K CA -0.074 56.173 56.287 -0.067 0.000 1.108 18 K CB 0.592 33.059 32.500 -0.056 0.000 0.855 18 K HN 0.196 nan 8.250 nan 0.000 0.517 19 S N 0.596 116.267 115.700 -0.048 0.000 2.603 19 S HA 0.159 4.630 4.470 0.001 0.000 0.268 19 S C 0.959 175.546 174.600 -0.021 0.000 1.317 19 S CA -0.637 57.545 58.200 -0.030 0.000 1.012 19 S CB 1.608 64.792 63.200 -0.027 0.000 0.926 19 S HN 0.151 nan 8.310 nan 0.000 0.539 20 E N 0.852 121.044 120.200 -0.012 0.000 2.204 20 E HA -0.137 4.214 4.350 0.001 0.000 0.194 20 E C 1.489 178.087 176.600 -0.002 0.000 0.989 20 E CA 1.078 57.474 56.400 -0.006 0.000 0.824 20 E CB -0.079 29.619 29.700 -0.002 0.000 0.756 20 E HN 0.755 nan 8.360 nan 0.000 0.477 21 E N -0.111 120.088 120.200 -0.001 0.000 2.150 21 E HA -0.098 4.253 4.350 0.001 0.000 0.193 21 E C 1.938 178.540 176.600 0.003 0.000 0.985 21 E CA 1.211 57.614 56.400 0.006 0.000 0.814 21 E CB -0.047 29.659 29.700 0.009 0.000 0.752 21 E HN 0.039 nan 8.360 nan 0.000 0.466 22 T N -0.091 114.458 114.554 -0.010 0.000 2.942 22 T HA -0.114 4.236 4.350 0.001 0.000 0.265 22 T C 1.990 176.683 174.700 -0.012 0.000 1.062 22 T CA 1.247 63.338 62.100 -0.015 0.000 1.139 22 T CB -0.242 68.603 68.868 -0.037 0.000 0.883 22 T HN 0.304 nan 8.240 nan 0.000 0.468 23 S N 1.478 117.171 115.700 -0.012 0.000 2.447 23 S HA 0.001 4.472 4.470 0.001 0.000 0.233 23 S C 1.513 176.114 174.600 0.000 0.000 1.006 23 S CA 0.711 58.906 58.200 -0.008 0.000 0.957 23 S CB -0.311 62.884 63.200 -0.009 0.000 0.773 23 S HN 0.433 nan 8.310 nan 0.000 0.507 24 K N 1.082 121.485 120.400 0.005 0.000 2.493 24 K HA 0.276 4.597 4.320 0.001 0.000 0.207 24 K C -0.501 176.109 176.600 0.017 0.000 1.033 24 K CA -0.068 56.227 56.287 0.012 0.000 1.161 24 K CB -0.246 32.263 32.500 0.015 0.000 0.873 24 K HN 0.360 nan 8.250 nan 0.000 0.491 25 N N 1.503 120.210 118.700 0.013 0.000 2.716 25 N HA -0.209 4.532 4.740 0.001 0.000 0.250 25 N C 0.532 176.059 175.510 0.028 0.000 1.033 25 N CA 0.471 53.531 53.050 0.017 0.000 0.727 25 N CB -0.578 37.920 38.487 0.019 0.000 0.950 25 N HN 0.251 nan 8.380 nan 0.000 0.541 26 Q N -0.480 119.337 119.800 0.028 0.000 2.349 26 Q HA 0.325 4.666 4.340 0.001 0.000 0.209 26 Q C 1.066 177.090 176.000 0.039 0.000 0.920 26 Q CA 0.899 56.727 55.803 0.041 0.000 0.901 26 Q CB 0.626 29.388 28.738 0.040 0.000 1.021 26 Q HN 0.810 nan 8.270 nan 0.000 0.519 27 I N -2.227 118.356 120.570 0.022 0.000 3.095 27 I HA 0.638 4.808 4.170 0.001 0.000 0.310 27 I C -1.377 174.741 176.117 0.003 0.000 1.196 27 I CA -1.156 60.153 61.300 0.016 0.000 0.985 27 I CB 2.691 40.699 38.000 0.014 0.000 1.250 27 I HN -0.118 nan 8.210 nan 0.000 0.446 28 K N 2.724 123.126 120.400 0.003 0.000 2.625 28 K HA 0.781 5.101 4.320 0.001 0.000 0.284 28 K C -2.325 174.286 176.600 0.020 0.000 0.984 28 K CA -0.901 55.385 56.287 -0.002 0.000 0.865 28 K CB 2.571 35.072 32.500 0.003 0.000 1.468 28 K HN 0.631 nan 8.250 nan 0.000 0.407 29 V N 0.963 120.904 119.914 0.044 0.000 2.969 29 V HA 0.444 4.565 4.120 0.001 0.000 0.304 29 V C -2.057 174.198 176.094 0.268 0.000 1.192 29 V CA -0.255 62.122 62.300 0.129 0.000 0.962 29 V CB 2.391 34.312 31.823 0.164 0.000 1.045 29 V HN 0.989 nan 8.190 nan 0.000 0.428 30 D N 3.721 124.269 120.400 0.247 0.000 2.493 30 D HA 0.634 5.274 4.640 0.001 0.000 0.239 30 D C -0.882 175.482 176.300 0.108 0.000 1.049 30 D CA -0.524 53.633 54.000 0.262 0.000 1.008 30 D CB 1.953 42.825 40.800 0.121 0.000 1.398 30 D HN 0.521 nan 8.370 nan 0.000 0.513 31 L N 1.187 122.386 121.223 -0.040 0.000 2.325 31 L HA 0.396 4.737 4.340 0.001 0.000 0.279 31 L C 0.288 177.088 176.870 -0.117 0.000 1.054 31 L CA -0.503 54.223 54.840 -0.190 0.000 0.804 31 L CB 1.612 43.461 42.059 -0.350 0.000 1.200 31 L HN 0.346 nan 8.230 nan 0.000 0.436 32 V N -0.469 119.370 119.914 -0.125 0.000 2.948 32 V HA 0.068 4.189 4.120 0.001 0.000 0.234 32 V C 0.364 176.382 176.094 -0.127 0.000 1.205 32 V CA 0.376 62.619 62.300 -0.095 0.000 1.234 32 V CB 0.460 32.243 31.823 -0.068 0.000 1.020 32 V HN 0.791 nan 8.190 nan 0.000 0.491 33 D N 0.438 120.744 120.400 -0.156 0.000 2.177 33 D HA 0.140 4.781 4.640 0.001 0.000 0.247 33 D C 0.339 176.461 176.300 -0.297 0.000 1.063 33 D CA -0.173 53.720 54.000 -0.178 0.000 0.867 33 D CB 2.468 43.183 40.800 -0.142 0.000 1.168 33 D HN 0.202 nan 8.370 nan 0.000 0.445 34 E N 1.936 121.963 120.200 -0.289 0.000 2.333 34 E HA -0.111 4.240 4.350 0.001 0.000 0.198 34 E C 0.570 176.826 176.600 -0.573 0.000 1.007 34 E CA 0.869 57.028 56.400 -0.402 0.000 0.845 34 E CB -0.042 29.506 29.700 -0.254 0.000 0.766 34 E HN 0.447 nan 8.360 nan 0.000 0.507 35 N N -0.617 117.837 118.700 -0.411 0.000 2.251 35 N HA 0.133 4.874 4.740 0.001 0.000 0.217 35 N C -0.753 174.648 175.510 -0.182 0.000 1.124 35 N CA -0.126 52.748 53.050 -0.294 0.000 0.843 35 N CB 0.203 38.624 38.487 -0.110 0.000 1.024 35 N HN -0.011 nan 8.380 nan 0.000 0.501 36 F N -1.633 118.232 119.950 -0.142 0.000 2.973 36 F HA -0.318 4.208 4.527 -0.001 0.000 0.299 36 F C 1.888 177.591 175.800 -0.163 0.000 0.737 36 F CA 1.148 59.042 58.000 -0.176 0.000 1.151 36 F CB -2.621 36.278 39.000 -0.169 0.000 1.440 36 F HN 0.192 nan 8.300 nan 0.000 0.367 37 T N -3.149 111.388 114.554 -0.029 0.000 3.088 37 T HA 0.060 4.411 4.350 0.001 0.000 0.259 37 T C 0.513 175.169 174.700 -0.074 0.000 1.122 37 T CA 1.196 63.265 62.100 -0.050 0.000 1.095 37 T CB 0.449 69.287 68.868 -0.049 0.000 0.930 37 T HN 0.499 nan 8.240 nan 0.000 0.508 38 E N 0.718 120.869 120.200 -0.081 0.000 2.294 38 E HA 0.425 4.775 4.350 0.001 0.000 0.272 38 E C -1.392 175.162 176.600 -0.077 0.000 0.896 38 E CA -0.769 55.584 56.400 -0.077 0.000 0.802 38 E CB 1.101 30.759 29.700 -0.070 0.000 1.267 38 E HN 0.080 nan 8.360 nan 0.000 0.406 39 L N 2.151 123.338 121.223 -0.059 0.000 2.335 39 L HA 0.640 4.981 4.340 0.001 0.000 0.268 39 L C -0.037 176.822 176.870 -0.019 0.000 1.016 39 L CA -0.941 53.879 54.840 -0.034 0.000 0.805 39 L CB 0.985 43.047 42.059 0.005 0.000 1.311 39 L HN 0.538 nan 8.230 nan 0.000 0.456 40 R N -0.522 119.984 120.500 0.010 0.000 2.476 40 R HA 0.660 5.001 4.340 0.001 0.000 0.305 40 R C -0.382 175.928 176.300 0.018 0.000 0.965 40 R CA -0.176 55.926 56.100 0.003 0.000 0.867 40 R CB 1.503 31.806 30.300 0.004 0.000 1.176 40 R HN 0.847 nan 8.270 nan 0.000 0.447 41 G N 1.419 110.212 108.800 -0.012 0.000 2.601 41 G HA2 0.534 4.495 3.960 0.001 0.000 0.317 41 G HA3 0.534 4.495 3.960 0.001 0.000 0.317 41 G C -1.270 173.611 174.900 -0.032 0.000 1.246 41 G CA -0.359 44.732 45.100 -0.015 0.000 1.012 41 G HN 0.553 nan 8.290 nan 0.000 0.494 42 E N -0.856 119.328 120.200 -0.026 0.000 2.406 42 E HA 0.320 4.670 4.350 0.001 0.000 0.297 42 E C -1.058 175.546 176.600 0.005 0.000 0.917 42 E CA -0.587 55.804 56.400 -0.016 0.000 0.795 42 E CB 1.553 31.253 29.700 0.000 0.000 1.285 42 E HN 0.636 nan 8.360 nan 0.000 0.400 43 I N 0.369 120.958 120.570 0.033 0.000 2.693 43 I HA 0.898 5.069 4.170 0.001 0.000 0.303 43 I C -0.303 175.910 176.117 0.159 0.000 1.025 43 I CA -1.105 60.241 61.300 0.077 0.000 1.086 43 I CB 1.966 40.003 38.000 0.062 0.000 1.268 43 I HN 0.491 nan 8.210 nan 0.000 0.440 44 A N 3.085 125.993 122.820 0.146 0.000 2.310 44 A HA 0.686 5.007 4.320 0.001 0.000 0.299 44 A C 0.473 178.217 177.584 0.266 0.000 1.147 44 A CA -0.244 51.894 52.037 0.169 0.000 0.818 44 A CB 0.594 19.661 19.000 0.112 0.000 1.096 44 A HN 1.071 nan 8.150 nan 0.000 0.495 45 G N 2.234 111.249 108.800 0.359 0.000 2.340 45 G HA2 0.450 4.411 3.960 0.001 0.000 0.245 45 G HA3 0.450 4.411 3.960 0.001 0.000 0.245 45 G C -2.626 172.457 174.900 0.304 0.000 1.294 45 G CA -0.659 44.716 45.100 0.460 0.000 0.896 45 G HN 0.509 nan 8.290 nan 0.000 0.522 46 P HA 0.130 nan 4.420 nan 0.000 0.269 46 P C -2.118 175.299 177.300 0.194 0.000 1.215 46 P CA -0.912 62.314 63.100 0.209 0.000 0.780 46 P CB 0.515 32.338 31.700 0.205 0.000 0.898 47 P HA -0.017 nan 4.420 nan 0.000 0.272 47 P C -0.518 176.846 177.300 0.107 0.000 1.223 47 P CA 0.401 63.569 63.100 0.113 0.000 0.784 47 P CB 0.260 32.011 31.700 0.086 0.000 0.923 48 D N -1.300 119.151 120.400 0.086 0.000 2.699 48 D HA -0.108 4.532 4.640 0.001 0.000 0.239 48 D C -0.507 175.846 176.300 0.088 0.000 1.136 48 D CA 1.260 55.303 54.000 0.071 0.000 0.668 48 D CB -2.040 38.799 40.800 0.065 0.000 1.060 48 D HN 0.387 nan 8.370 nan 0.000 0.429 49 T N -1.189 113.420 114.554 0.092 0.000 2.932 49 T HA 0.365 4.715 4.350 0.001 0.000 0.318 49 T C -2.092 172.597 174.700 -0.019 0.000 1.265 49 T CA -1.096 61.059 62.100 0.092 0.000 1.036 49 T CB 2.628 71.640 68.868 0.239 0.000 1.209 49 T HN -0.383 nan 8.240 nan 0.000 0.484 50 P HA -0.008 nan 4.420 nan 0.000 0.223 50 P C 0.362 177.510 177.300 -0.253 0.000 1.144 50 P CA 1.037 63.939 63.100 -0.330 0.000 0.783 50 P CB -0.074 31.285 31.700 -0.569 0.000 0.771 51 Y N -1.223 119.215 120.300 0.230 0.000 2.466 51 Y HA 0.132 4.682 4.550 -0.001 0.000 0.272 51 Y C 1.140 177.222 175.900 0.303 0.000 1.169 51 Y CA -0.438 57.864 58.100 0.336 0.000 1.285 51 Y CB -0.379 38.273 38.460 0.320 0.000 1.078 51 Y HN -0.053 nan 8.280 nan 0.000 0.523 52 E N 0.820 121.184 120.200 0.273 0.000 2.417 52 E HA 0.186 4.537 4.350 0.001 0.000 0.261 52 E C 0.971 177.675 176.600 0.173 0.000 1.000 52 E CA 1.025 57.548 56.400 0.205 0.000 0.919 52 E CB 0.229 30.008 29.700 0.131 0.000 0.955 52 E HN 0.616 nan 8.360 nan 0.000 0.455 53 G N 2.857 111.750 108.800 0.155 0.000 2.232 53 G HA2 -0.219 3.741 3.960 0.001 0.000 0.226 53 G HA3 -0.219 3.741 3.960 0.001 0.000 0.226 53 G C 0.430 175.386 174.900 0.093 0.000 0.996 53 G CA -0.202 44.964 45.100 0.111 0.000 0.626 53 G HN 0.834 nan 8.290 nan 0.000 0.509 54 G N -0.123 108.761 108.800 0.140 0.000 2.448 54 G HA2 0.629 4.590 3.960 0.001 0.000 0.285 54 G HA3 0.629 4.590 3.960 0.001 0.000 0.285 54 G C -0.260 174.556 174.900 -0.139 0.000 1.176 54 G CA -0.596 44.490 45.100 -0.023 0.000 0.852 54 G HN 0.452 nan 8.290 nan 0.000 0.530 55 R N 0.186 120.451 120.500 -0.393 0.000 2.513 55 R HA 0.317 4.658 4.340 0.001 0.000 0.301 55 R C -1.703 174.299 176.300 -0.497 0.000 0.968 55 R CA -0.607 55.338 56.100 -0.258 0.000 0.872 55 R CB 2.077 32.309 30.300 -0.113 0.000 1.177 55 R HN 0.556 nan 8.270 nan 0.000 0.444 56 Y N 1.632 121.986 120.300 0.091 0.000 2.328 56 Y HA 0.229 4.798 4.550 0.032 0.000 0.333 56 Y C 0.265 176.126 175.900 -0.065 0.000 0.958 56 Y CA -0.757 57.388 58.100 0.074 0.000 1.167 56 Y CB 1.764 40.322 38.460 0.164 0.000 1.151 56 Y HN 0.293 nan 8.280 nan 0.000 0.470 57 Q N 3.758 123.595 119.800 0.062 0.000 2.288 57 Q HA 0.534 4.875 4.340 0.001 0.000 0.254 57 Q C -0.896 175.047 176.000 -0.095 0.000 0.932 57 Q CA -0.357 55.437 55.803 -0.014 0.000 0.902 57 Q CB 1.423 30.168 28.738 0.012 0.000 1.203 57 Q HN 0.617 nan 8.270 nan 0.000 0.415 58 L N 1.090 122.231 121.223 -0.136 0.000 2.319 58 L HA 0.492 4.832 4.340 0.001 0.000 0.267 58 L C -0.253 176.566 176.870 -0.085 0.000 1.011 58 L CA -0.718 54.011 54.840 -0.185 0.000 0.818 58 L CB 1.834 43.741 42.059 -0.252 0.000 1.316 58 L HN 0.603 nan 8.230 nan 0.000 0.432 59 E N 2.338 122.498 120.200 -0.067 0.000 2.145 59 E HA 0.370 4.721 4.350 0.001 0.000 0.262 59 E C -1.398 175.174 176.600 -0.047 0.000 0.883 59 E CA -0.655 55.721 56.400 -0.039 0.000 0.748 59 E CB 1.045 30.734 29.700 -0.018 0.000 1.140 59 E HN 0.315 nan 8.360 nan 0.000 0.417 60 I N 4.266 124.806 120.570 -0.050 0.000 2.339 60 I HA 0.324 4.495 4.170 0.001 0.000 0.290 60 I C -0.153 175.919 176.117 -0.074 0.000 0.994 60 I CA -0.649 60.614 61.300 -0.061 0.000 1.191 60 I CB 1.039 39.005 38.000 -0.056 0.000 1.343 60 I HN 0.449 nan 8.210 nan 0.000 0.458 61 K N 6.298 126.648 120.400 -0.084 0.000 2.425 61 K HA 0.515 4.836 4.320 0.001 0.000 0.259 61 K C -0.682 175.842 176.600 -0.128 0.000 0.978 61 K CA -0.762 55.471 56.287 -0.089 0.000 0.883 61 K CB 2.165 34.627 32.500 -0.065 0.000 1.110 61 K HN 0.361 nan 8.250 nan 0.000 0.436 62 I N 5.739 126.213 120.570 -0.160 0.000 2.416 62 I HA 0.159 4.330 4.170 0.001 0.000 0.288 62 I C -1.740 174.295 176.117 -0.135 0.000 1.051 62 I CA -2.592 58.562 61.300 -0.242 0.000 1.375 62 I CB 0.197 38.000 38.000 -0.329 0.000 1.407 62 I HN 0.395 nan 8.210 nan 0.000 0.516 63 P HA 0.204 nan 4.420 nan 0.000 0.282 63 P C 0.378 177.695 177.300 0.028 0.000 1.249 63 P CA -0.423 62.662 63.100 -0.024 0.000 0.806 63 P CB 1.352 33.038 31.700 -0.023 0.000 0.984 64 E N 0.982 121.198 120.200 0.027 0.000 2.273 64 E HA -0.123 4.228 4.350 0.001 0.000 0.198 64 E C 1.371 178.021 176.600 0.083 0.000 1.002 64 E CA 1.839 58.267 56.400 0.047 0.000 0.828 64 E CB -0.544 29.177 29.700 0.035 0.000 0.747 64 E HN 0.617 nan 8.360 nan 0.000 0.491 65 T N -2.425 112.184 114.554 0.091 0.000 3.129 65 T HA -0.037 4.314 4.350 0.001 0.000 0.251 65 T C 0.750 175.526 174.700 0.127 0.000 1.117 65 T CA -0.395 61.786 62.100 0.135 0.000 1.034 65 T CB -0.399 68.542 68.868 0.121 0.000 0.968 65 T HN -0.039 nan 8.240 nan 0.000 0.526 66 Y N 4.241 124.504 120.300 -0.063 0.000 2.805 66 Y HA 0.132 4.685 4.550 0.004 0.000 0.337 66 Y C -1.311 174.444 175.900 -0.241 0.000 1.252 66 Y CA -1.533 56.483 58.100 -0.140 0.000 1.515 66 Y CB 0.924 39.311 38.460 -0.121 0.000 1.305 66 Y HN 0.036 nan 8.280 nan 0.000 0.600 67 P HA -0.006 nan 4.420 nan 0.000 0.257 67 P C 0.511 177.498 177.300 -0.523 0.000 1.281 67 P CA 0.802 63.258 63.100 -1.074 0.000 0.826 67 P CB -0.198 31.008 31.700 -0.823 0.000 1.237 68 F N 0.204 120.137 119.950 -0.028 0.000 2.661 68 F HA 0.076 4.604 4.527 0.003 0.000 0.298 68 F C 0.908 176.760 175.800 0.086 0.000 1.137 68 F CA 0.096 58.146 58.000 0.084 0.000 1.454 68 F CB -0.217 38.806 39.000 0.039 0.000 1.103 68 F HN -0.041 nan 8.300 nan 0.000 0.577 69 N N -0.221 118.459 118.700 -0.032 0.000 2.262 69 N HA 0.283 5.024 4.740 0.001 0.000 0.295 69 N C -2.699 172.278 175.510 -0.888 0.000 1.161 69 N CA -1.937 50.949 53.050 -0.273 0.000 0.767 69 N CB 2.268 40.700 38.487 -0.090 0.000 1.499 69 N HN -0.312 nan 8.380 nan 0.000 0.476 70 P HA 0.236 nan 4.420 nan 0.000 0.276 70 P C -2.804 174.150 177.300 -0.577 0.000 1.252 70 P CA -1.094 61.141 63.100 -1.442 0.000 0.802 70 P CB 0.495 31.742 31.700 -0.754 0.000 1.035 71 P HA 0.255 nan 4.420 nan 0.000 0.276 71 P C -0.597 176.614 177.300 -0.148 0.000 1.244 71 P CA -0.357 62.610 63.100 -0.221 0.000 0.801 71 P CB 0.930 32.514 31.700 -0.193 0.000 1.006 72 K N 0.997 121.334 120.400 -0.105 0.000 2.267 72 K HA 0.376 4.697 4.320 0.001 0.000 0.282 72 K C -0.534 176.039 176.600 -0.045 0.000 1.078 72 K CA -0.567 55.682 56.287 -0.063 0.000 0.903 72 K CB 0.659 33.128 32.500 -0.050 0.000 1.111 72 K HN 0.237 nan 8.250 nan 0.000 0.475 73 V N 3.786 123.686 119.914 -0.022 0.000 2.547 73 V HA 0.518 4.639 4.120 0.001 0.000 0.299 73 V C -0.120 175.989 176.094 0.024 0.000 1.040 73 V CA -0.902 61.391 62.300 -0.013 0.000 0.913 73 V CB 1.647 33.465 31.823 -0.008 0.000 0.992 73 V HN 0.719 nan 8.190 nan 0.000 0.449 74 R N 2.431 122.945 120.500 0.023 0.000 2.626 74 R HA 0.482 4.823 4.340 0.001 0.000 0.274 74 R C -1.756 174.607 176.300 0.105 0.000 1.031 74 R CA -0.678 55.478 56.100 0.094 0.000 0.898 74 R CB 1.703 32.038 30.300 0.059 0.000 1.222 74 R HN 0.579 nan 8.270 nan 0.000 0.455 75 F N 4.813 124.761 119.950 -0.003 0.000 2.467 75 F HA 0.135 4.664 4.527 0.003 0.000 0.362 75 F C 1.517 177.345 175.800 0.046 0.000 1.090 75 F CA -0.448 57.568 58.000 0.026 0.000 1.202 75 F CB 0.805 39.815 39.000 0.015 0.000 1.113 75 F HN 0.451 nan 8.300 nan 0.000 0.541 76 I N 1.179 121.841 120.570 0.153 0.000 2.480 76 I HA -0.061 4.110 4.170 0.001 0.000 0.251 76 I C 1.099 177.311 176.117 0.158 0.000 1.124 76 I CA 0.835 62.203 61.300 0.114 0.000 1.444 76 I CB -1.019 37.014 38.000 0.057 0.000 1.098 76 I HN 0.357 nan 8.210 nan 0.000 0.428 77 T N 3.734 118.435 114.554 0.245 0.000 2.794 77 T HA 0.145 4.496 4.350 0.001 0.000 0.296 77 T C 0.436 175.363 174.700 0.379 0.000 0.949 77 T CA -0.394 61.886 62.100 0.301 0.000 1.101 77 T CB 0.618 69.710 68.868 0.373 0.000 0.905 77 T HN 0.088 nan 8.240 nan 0.000 0.516 78 K N 2.822 123.318 120.400 0.160 0.000 2.448 78 K HA 0.403 4.724 4.320 0.001 0.000 0.278 78 K C -0.233 176.683 176.600 0.526 0.000 1.009 78 K CA 0.073 56.438 56.287 0.129 0.000 0.995 78 K CB 0.566 32.686 32.500 -0.633 0.000 0.917 78 K HN 0.526 nan 8.250 nan 0.000 0.481 79 I N 1.486 122.377 120.570 0.534 0.000 2.894 79 I HA 0.314 4.485 4.170 0.001 0.000 0.302 79 I C -1.618 174.626 176.117 0.213 0.000 1.188 79 I CA -0.844 60.719 61.300 0.439 0.000 1.014 79 I CB 1.683 39.563 38.000 -0.200 0.000 1.242 79 I HN 0.727 nan 8.210 nan 0.000 0.430 80 W N 7.376 128.643 121.300 -0.054 0.000 2.322 80 W HA 0.448 5.105 4.660 -0.005 0.000 0.321 80 W C -1.756 174.840 176.519 0.129 0.000 0.991 80 W CA -0.373 56.726 57.345 -0.409 0.000 1.448 80 W CB 0.795 29.766 29.460 -0.816 0.000 1.239 80 W HN 0.640 nan 8.180 nan 0.000 0.399 81 H N 5.483 124.382 119.070 -0.285 0.000 2.974 81 H HA 0.295 4.853 4.556 0.004 0.000 0.366 81 H C -2.039 173.075 175.328 -0.356 0.000 1.155 81 H CA -1.381 54.593 56.048 -0.123 0.000 1.186 81 H CB 2.953 32.550 29.762 -0.275 0.000 1.799 81 H HN -0.029 nan 8.280 nan 0.000 0.541 82 P HA -0.122 nan 4.420 nan 0.000 0.216 82 P C -0.072 177.063 177.300 -0.274 0.000 1.153 82 P CA 1.596 64.381 63.100 -0.526 0.000 0.858 82 P CB 0.207 31.429 31.700 -0.796 0.000 0.789 83 N N -1.303 117.387 118.700 -0.016 0.000 2.314 83 N HA 0.182 4.923 4.740 0.001 0.000 0.200 83 N C -0.055 175.397 175.510 -0.096 0.000 1.135 83 N CA 0.163 53.200 53.050 -0.020 0.000 0.835 83 N CB -0.055 38.448 38.487 0.026 0.000 0.989 83 N HN 0.183 nan 8.380 nan 0.000 0.478 84 I N -0.526 119.950 120.570 -0.157 0.000 2.569 84 I HA 0.164 4.335 4.170 0.001 0.000 0.290 84 I C -0.300 175.680 176.117 -0.228 0.000 1.088 84 I CA -1.042 60.105 61.300 -0.254 0.000 1.047 84 I CB 2.069 39.758 38.000 -0.517 0.000 1.237 84 I HN -0.133 nan 8.210 nan 0.000 0.421 85 S N 3.130 118.737 115.700 -0.155 0.000 2.498 85 S HA 0.028 4.499 4.470 0.001 0.000 0.281 85 S C 1.315 175.859 174.600 -0.092 0.000 1.265 85 S CA -0.100 58.028 58.200 -0.120 0.000 1.071 85 S CB 0.548 63.715 63.200 -0.056 0.000 0.894 85 S HN 0.772 nan 8.310 nan 0.000 0.491 86 S N 3.885 119.509 115.700 -0.126 0.000 2.595 86 S HA -0.004 4.467 4.470 0.001 0.000 0.235 86 S C 1.069 175.811 174.600 0.236 0.000 0.974 86 S CA 0.561 58.764 58.200 0.005 0.000 0.942 86 S CB -0.158 62.968 63.200 -0.125 0.000 0.766 86 S HN 0.602 nan 8.310 nan 0.000 0.536 87 V N 1.191 121.176 119.914 0.120 0.000 3.090 87 V HA 0.088 4.209 4.120 0.001 0.000 0.237 87 V C 2.540 178.682 176.094 0.080 0.000 1.209 87 V CA 1.221 63.594 62.300 0.122 0.000 1.209 87 V CB 0.071 31.945 31.823 0.086 0.000 0.971 87 V HN 0.754 nan 8.190 nan 0.000 0.477 88 T N -3.335 111.251 114.554 0.052 0.000 2.990 88 T HA 0.354 4.705 4.350 0.001 0.000 0.249 88 T C 1.598 176.334 174.700 0.059 0.000 1.039 88 T CA 1.108 63.235 62.100 0.046 0.000 1.036 88 T CB 0.988 69.873 68.868 0.028 0.000 0.994 88 T HN 1.000 nan 8.240 nan 0.000 0.489 89 G N 1.741 110.574 108.800 0.055 0.000 2.176 89 G HA2 -0.047 3.914 3.960 0.001 0.000 0.253 89 G HA3 -0.047 3.914 3.960 0.001 0.000 0.253 89 G C 0.372 175.323 174.900 0.085 0.000 0.979 89 G CA -0.052 45.104 45.100 0.093 0.000 0.641 89 G HN 1.250 nan 8.290 nan 0.000 0.530 90 A N 0.834 123.675 122.820 0.035 0.000 2.546 90 A HA 0.495 4.816 4.320 0.001 0.000 0.243 90 A C 0.723 178.312 177.584 0.008 0.000 1.063 90 A CA 0.460 52.511 52.037 0.025 0.000 0.757 90 A CB 0.120 19.121 19.000 0.002 0.000 0.991 90 A HN 0.726 nan 8.150 nan 0.000 0.503 91 I N 1.709 122.299 120.570 0.034 0.000 2.385 91 I HA 0.236 4.407 4.170 0.001 0.000 0.294 91 I C 0.221 176.336 176.117 -0.003 0.000 0.988 91 I CA -0.572 60.740 61.300 0.020 0.000 1.265 91 I CB 0.899 38.948 38.000 0.082 0.000 1.388 91 I HN 0.650 nan 8.210 nan 0.000 0.480 92 C N 8.569 127.852 119.300 -0.029 0.000 2.248 92 C HA 0.711 5.172 4.460 0.001 0.000 0.320 92 C C -0.501 174.481 174.990 -0.015 0.000 1.065 92 C CA -0.333 58.669 59.018 -0.025 0.000 1.558 92 C CB -1.071 26.641 27.740 -0.048 0.000 1.787 92 C HN 0.658 nan 8.230 nan 0.000 0.426 93 L N 4.681 125.910 121.223 0.009 0.000 2.455 93 L HA 0.493 4.833 4.340 0.001 0.000 0.264 93 L C 0.804 177.700 176.870 0.043 0.000 0.968 93 L CA 0.115 54.968 54.840 0.022 0.000 0.827 93 L CB 1.380 43.458 42.059 0.032 0.000 1.317 93 L HN 0.567 nan 8.230 nan 0.000 0.407 94 D N 2.431 122.854 120.400 0.039 0.000 2.958 94 D HA -0.325 4.316 4.640 0.001 0.000 0.309 94 D C 1.733 178.087 176.300 0.089 0.000 1.093 94 D CA 3.149 57.178 54.000 0.049 0.000 1.071 94 D CB -0.133 40.690 40.800 0.038 0.000 1.220 94 D HN 0.685 nan 8.370 nan 0.000 0.496 95 I N -1.672 118.968 120.570 0.117 0.000 2.700 95 I HA -0.152 4.019 4.170 0.001 0.000 0.261 95 I C 1.949 178.254 176.117 0.314 0.000 1.219 95 I CA 0.994 62.423 61.300 0.215 0.000 1.463 95 I CB -0.400 37.717 38.000 0.196 0.000 1.092 95 I HN 0.058 nan 8.210 nan 0.000 0.452 96 L N 0.047 121.381 121.223 0.185 0.000 2.558 96 L HA 0.144 4.485 4.340 0.001 0.000 0.225 96 L C 1.850 178.766 176.870 0.077 0.000 1.128 96 L CA 0.180 55.093 54.840 0.121 0.000 0.868 96 L CB -0.315 41.789 42.059 0.075 0.000 1.006 96 L HN 0.238 nan 8.230 nan 0.000 0.454 97 K N -0.019 120.439 120.400 0.096 0.000 3.332 97 K HA 0.119 4.440 4.320 0.001 0.000 0.254 97 K C 1.080 177.734 176.600 0.089 0.000 1.304 97 K CA 0.551 56.878 56.287 0.067 0.000 1.215 97 K CB -0.615 31.911 32.500 0.043 0.000 2.064 97 K HN 0.014 nan 8.250 nan 0.000 0.423 98 D N 0.317 120.767 120.400 0.082 0.000 2.379 98 D HA -0.005 4.636 4.640 0.001 0.000 0.208 98 D C 0.693 177.051 176.300 0.097 0.000 1.065 98 D CA 0.333 54.382 54.000 0.082 0.000 0.848 98 D CB 0.438 41.267 40.800 0.050 0.000 0.949 98 D HN -0.017 nan 8.370 nan 0.000 0.509 99 Q N 0.133 119.998 119.800 0.108 0.000 2.188 99 Q HA 0.077 4.418 4.340 0.001 0.000 0.212 99 Q C -0.158 175.902 176.000 0.100 0.000 0.846 99 Q CA -0.457 55.394 55.803 0.081 0.000 0.989 99 Q CB 0.101 28.865 28.738 0.043 0.000 1.114 99 Q HN 0.448 nan 8.270 nan 0.000 0.488 100 W N 1.257 122.563 121.300 0.010 0.000 2.181 100 W HA 0.410 5.070 4.660 -0.000 0.000 0.335 100 W C -0.967 175.553 176.519 0.003 0.000 1.310 100 W CA 0.040 57.389 57.345 0.008 0.000 1.226 100 W CB 0.609 30.077 29.460 0.015 0.000 1.155 100 W HN -0.006 nan 8.180 nan 0.000 0.565 101 A N 3.944 126.186 122.820 -0.964 0.000 2.401 101 A HA 0.639 4.960 4.320 0.001 0.000 0.310 101 A C 0.408 177.436 177.584 -0.927 0.000 1.075 101 A CA -0.035 51.623 52.037 -0.631 0.000 0.746 101 A CB 1.442 20.200 19.000 -0.403 0.000 1.277 101 A HN 1.028 nan 8.150 nan 0.000 0.425 102 A N 0.833 123.459 122.820 -0.324 0.000 2.121 102 A HA 0.245 4.566 4.320 0.001 0.000 0.218 102 A C 1.969 179.386 177.584 -0.278 0.000 1.154 102 A CA 2.079 54.005 52.037 -0.185 0.000 0.679 102 A CB -0.570 18.433 19.000 0.005 0.000 0.795 102 A HN 1.768 nan 8.150 nan 0.000 0.458 103 A N -0.861 121.779 122.820 -0.300 0.000 2.119 103 A HA 0.281 4.602 4.320 0.001 0.000 0.216 103 A C 1.222 178.635 177.584 -0.285 0.000 1.152 103 A CA 0.230 52.128 52.037 -0.232 0.000 0.708 103 A CB -0.396 18.499 19.000 -0.176 0.000 0.805 103 A HN 0.554 nan 8.150 nan 0.000 0.460 104 M N 0.576 119.860 119.600 -0.528 0.000 2.226 104 M HA 0.275 4.756 4.480 0.001 0.000 0.324 104 M C 0.659 176.852 176.300 -0.178 0.000 1.112 104 M CA 0.419 55.419 55.300 -0.500 0.000 1.176 104 M CB 0.858 32.859 32.600 -1.000 0.000 1.430 104 M HN 0.422 nan 8.290 nan 0.000 0.462 105 T N -1.840 112.724 114.554 0.017 0.000 2.864 105 T HA 0.481 4.832 4.350 0.001 0.000 0.289 105 T C 0.788 175.636 174.700 0.247 0.000 1.082 105 T CA -1.082 61.127 62.100 0.181 0.000 1.009 105 T CB 0.931 69.850 68.868 0.086 0.000 1.234 105 T HN 0.625 nan 8.240 nan 0.000 0.526 106 L N 0.207 121.569 121.223 0.232 0.000 2.042 106 L HA -0.075 4.266 4.340 0.001 0.000 0.210 106 L C 3.150 180.088 176.870 0.113 0.000 1.076 106 L CA 1.783 56.724 54.840 0.168 0.000 0.749 106 L CB -0.461 41.671 42.059 0.123 0.000 0.893 106 L HN 0.788 nan 8.230 nan 0.000 0.432 107 R N -0.503 120.047 120.500 0.083 0.000 2.083 107 R HA -0.183 4.158 4.340 0.001 0.000 0.237 107 R C 2.194 178.523 176.300 0.048 0.000 1.137 107 R CA 2.147 58.276 56.100 0.047 0.000 0.951 107 R CB -0.432 29.883 30.300 0.025 0.000 0.851 107 R HN 0.145 nan 8.270 nan 0.000 0.434 108 T N 0.253 114.839 114.554 0.052 0.000 2.788 108 T HA -0.070 4.280 4.350 0.001 0.000 0.268 108 T C 1.691 176.430 174.700 0.064 0.000 1.044 108 T CA 1.392 63.514 62.100 0.037 0.000 1.139 108 T CB -0.023 68.844 68.868 -0.001 0.000 0.867 108 T HN 0.087 nan 8.240 nan 0.000 0.454 109 V N 1.153 121.136 119.914 0.116 0.000 2.427 109 V HA -0.050 4.071 4.120 0.001 0.000 0.248 109 V C 2.387 178.526 176.094 0.076 0.000 1.051 109 V CA 1.281 63.663 62.300 0.137 0.000 1.048 109 V CB -0.499 31.448 31.823 0.207 0.000 0.666 109 V HN 0.441 nan 8.190 nan 0.000 0.456 110 L N -0.805 120.452 121.223 0.056 0.000 2.056 110 L HA -0.122 4.219 4.340 0.001 0.000 0.207 110 L C 2.342 179.229 176.870 0.028 0.000 1.078 110 L CA 1.391 56.246 54.840 0.025 0.000 0.749 110 L CB -0.413 41.658 42.059 0.020 0.000 0.901 110 L HN 0.286 nan 8.230 nan 0.000 0.433 111 L N -1.209 120.035 121.223 0.034 0.000 2.141 111 L HA -0.144 4.196 4.340 0.001 0.000 0.209 111 L C 2.562 179.454 176.870 0.036 0.000 1.094 111 L CA 0.833 55.693 54.840 0.034 0.000 0.763 111 L CB -0.402 41.674 42.059 0.028 0.000 0.908 111 L HN 0.194 nan 8.230 nan 0.000 0.437 112 S N -0.113 115.610 115.700 0.038 0.000 2.414 112 S HA -0.008 4.463 4.470 0.001 0.000 0.227 112 S C 1.940 176.562 174.600 0.036 0.000 1.022 112 S CA 0.745 58.967 58.200 0.038 0.000 0.958 112 S CB -0.054 63.172 63.200 0.044 0.000 0.797 112 S HN 0.290 nan 8.310 nan 0.000 0.493 113 L N 1.186 122.431 121.223 0.038 0.000 2.217 113 L HA -0.054 4.287 4.340 0.001 0.000 0.211 113 L C 2.693 179.583 176.870 0.033 0.000 1.107 113 L CA 0.984 55.847 54.840 0.040 0.000 0.783 113 L CB -0.282 41.795 42.059 0.029 0.000 0.919 113 L HN 0.360 nan 8.230 nan 0.000 0.442 114 Q N -0.212 119.612 119.800 0.039 0.000 2.187 114 Q HA -0.131 4.210 4.340 0.001 0.000 0.199 114 Q C 2.266 178.300 176.000 0.058 0.000 0.957 114 Q CA 1.219 57.055 55.803 0.056 0.000 0.857 114 Q CB 0.067 28.844 28.738 0.066 0.000 0.929 114 Q HN 0.490 nan 8.270 nan 0.000 0.453 115 A N 0.681 123.531 122.820 0.050 0.000 1.930 115 A HA -0.144 4.177 4.320 0.001 0.000 0.217 115 A C 1.946 179.566 177.584 0.059 0.000 1.175 115 A CA 1.055 53.126 52.037 0.057 0.000 0.627 115 A CB -0.629 18.398 19.000 0.045 0.000 0.815 115 A HN 0.477 nan 8.150 nan 0.000 0.443 116 L N -0.015 121.223 121.223 0.026 0.000 2.046 116 L HA -0.125 4.216 4.340 0.001 0.000 0.208 116 L C 2.241 179.121 176.870 0.017 0.000 1.077 116 L CA 1.661 56.502 54.840 0.003 0.000 0.747 116 L CB -0.431 41.584 42.059 -0.074 0.000 0.896 116 L HN 0.402 nan 8.230 nan 0.000 0.432 117 L N -0.530 120.652 121.223 -0.069 0.000 2.079 117 L HA -0.198 4.143 4.340 0.001 0.000 0.210 117 L C 2.466 179.524 176.870 0.313 0.000 1.081 117 L CA 1.295 56.112 54.840 -0.039 0.000 0.752 117 L CB -0.922 41.039 42.059 -0.163 0.000 0.896 117 L HN 0.430 nan 8.230 nan 0.000 0.433 118 A N -0.701 122.256 122.820 0.227 0.000 2.208 118 A HA 0.407 4.728 4.320 0.001 0.000 0.209 118 A C 1.066 178.773 177.584 0.205 0.000 1.161 118 A CA 0.860 53.038 52.037 0.234 0.000 0.782 118 A CB -0.119 18.981 19.000 0.166 0.000 0.816 118 A HN 0.322 nan 8.150 nan 0.000 0.477 119 A N -0.388 122.546 122.820 0.190 0.000 2.839 119 A HA 0.643 4.964 4.320 0.001 0.000 0.303 119 A C 0.106 177.753 177.584 0.104 0.000 1.181 119 A CA 0.127 52.245 52.037 0.136 0.000 0.808 119 A CB -0.421 18.634 19.000 0.091 0.000 1.391 119 A HN 1.114 nan 8.150 nan 0.000 0.433 120 A N 0.974 123.831 122.820 0.063 0.000 2.327 120 A HA 0.670 4.991 4.320 0.001 0.000 0.255 120 A C 0.226 177.697 177.584 -0.190 0.000 1.099 120 A CA -0.010 51.967 52.037 -0.099 0.000 0.801 120 A CB 0.303 18.936 19.000 -0.611 0.000 1.062 120 A HN 0.674 nan 8.150 nan 0.000 0.496 121 E N 0.347 120.410 120.200 -0.228 0.000 2.795 121 E HA 0.273 4.624 4.350 0.001 0.000 0.226 121 E C -2.078 174.347 176.600 -0.291 0.000 1.088 121 E CA -1.553 54.727 56.400 -0.200 0.000 0.812 121 E CB 1.278 30.916 29.700 -0.104 0.000 1.328 121 E HN 0.432 nan 8.360 nan 0.000 0.410 122 P HA -0.068 nan 4.420 nan 0.000 0.234 122 P C 0.004 177.177 177.300 -0.213 0.000 1.167 122 P CA 0.715 63.569 63.100 -0.409 0.000 0.763 122 P CB 0.566 31.964 31.700 -0.504 0.000 0.835 123 D N -0.487 119.820 120.400 -0.154 0.000 2.354 123 D HA -0.025 4.616 4.640 0.001 0.000 0.209 123 D C 0.492 176.739 176.300 -0.088 0.000 1.015 123 D CA 0.913 54.855 54.000 -0.097 0.000 0.867 123 D CB -0.115 40.645 40.800 -0.067 0.000 0.933 123 D HN 0.152 nan 8.370 nan 0.000 0.520 124 D N 0.384 120.722 120.400 -0.104 0.000 2.938 124 D HA 0.123 4.764 4.640 0.001 0.000 0.369 124 D C -2.571 173.666 176.300 -0.104 0.000 1.301 124 D CA -1.905 52.045 54.000 -0.084 0.000 0.805 124 D CB 0.868 41.630 40.800 -0.063 0.000 1.161 124 D HN -0.010 nan 8.370 nan 0.000 0.474 125 P HA 0.100 nan 4.420 nan 0.000 0.274 125 P C 0.255 177.483 177.300 -0.120 0.000 1.256 125 P CA -0.043 62.964 63.100 -0.154 0.000 0.795 125 P CB 1.612 33.199 31.700 -0.189 0.000 1.038 126 Q N -0.477 119.243 119.800 -0.133 0.000 2.353 126 Q HA 0.136 4.477 4.340 0.001 0.000 0.240 126 Q C -0.396 175.526 176.000 -0.130 0.000 0.868 126 Q CA 0.746 56.482 55.803 -0.111 0.000 0.944 126 Q CB 0.297 28.971 28.738 -0.106 0.000 1.104 126 Q HN 0.361 nan 8.270 nan 0.000 0.531 127 D N -0.479 119.813 120.400 -0.180 0.000 2.549 127 D HA 0.395 5.036 4.640 0.001 0.000 0.251 127 D C -0.126 176.052 176.300 -0.202 0.000 1.153 127 D CA 0.096 53.972 54.000 -0.207 0.000 0.861 127 D CB 1.828 42.439 40.800 -0.316 0.000 1.207 127 D HN 0.172 nan 8.370 nan 0.000 0.543 128 A N 3.273 126.008 122.820 -0.141 0.000 1.897 128 A HA -0.062 4.259 4.320 0.001 0.000 0.215 128 A C 2.118 179.638 177.584 -0.108 0.000 1.181 128 A CA 1.050 53.019 52.037 -0.112 0.000 0.620 128 A CB -0.315 18.642 19.000 -0.072 0.000 0.821 128 A HN 0.484 nan 8.150 nan 0.000 0.443 129 V N -0.283 119.568 119.914 -0.105 0.000 2.287 129 V HA -0.248 3.873 4.120 0.001 0.000 0.248 129 V C 2.564 178.601 176.094 -0.094 0.000 1.053 129 V CA 2.157 64.424 62.300 -0.056 0.000 1.027 129 V CB -0.834 30.983 31.823 -0.009 0.000 0.646 129 V HN 0.370 nan 8.190 nan 0.000 0.447 130 V N 0.079 119.790 119.914 -0.339 0.000 2.323 130 V HA -0.189 3.932 4.120 0.001 0.000 0.244 130 V C 2.723 178.652 176.094 -0.275 0.000 1.041 130 V CA 1.808 63.796 62.300 -0.519 0.000 1.025 130 V CB -1.153 30.065 31.823 -1.009 0.000 0.656 130 V HN 0.541 nan 8.190 nan 0.000 0.451 131 A N 0.777 123.425 122.820 -0.286 0.000 1.892 131 A HA -0.355 3.966 4.320 0.001 0.000 0.218 131 A C 2.062 179.581 177.584 -0.109 0.000 1.188 131 A CA 2.695 54.580 52.037 -0.252 0.000 0.631 131 A CB -0.973 17.892 19.000 -0.225 0.000 0.822 131 A HN 0.669 nan 8.150 nan 0.000 0.447 132 N N -0.585 118.078 118.700 -0.062 0.000 2.058 132 N HA -0.233 4.508 4.740 0.001 0.000 0.191 132 N C 1.963 177.502 175.510 0.049 0.000 1.037 132 N CA 2.024 55.073 53.050 -0.003 0.000 0.848 132 N CB -0.415 38.073 38.487 0.002 0.000 1.021 132 N HN 0.630 nan 8.380 nan 0.000 0.422 133 Q N -1.328 118.531 119.800 0.100 0.000 2.135 133 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 133 Q C 1.831 177.928 176.000 0.162 0.000 0.981 133 Q CA 1.470 57.389 55.803 0.192 0.000 0.856 133 Q CB -0.345 28.617 28.738 0.373 0.000 0.902 133 Q HN 0.646 nan 8.270 nan 0.000 0.425 134 Y N 0.974 121.204 120.300 -0.116 0.000 2.165 134 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 134 Y C 1.701 177.485 175.900 -0.194 0.000 1.155 134 Y CA 2.135 59.996 58.100 -0.399 0.000 1.164 134 Y CB 0.161 38.173 38.460 -0.747 0.000 0.978 134 Y HN 0.025 nan 8.280 nan 0.000 0.513 135 K N -0.883 119.547 120.400 0.050 0.000 2.128 135 K HA -0.091 4.230 4.320 0.001 0.000 0.202 135 K C 2.216 178.815 176.600 -0.003 0.000 1.050 135 K CA 0.781 57.080 56.287 0.021 0.000 0.966 135 K CB -0.192 32.342 32.500 0.056 0.000 0.759 135 K HN 0.248 nan 8.250 nan 0.000 0.454 136 Q N 0.928 120.742 119.800 0.023 0.000 2.083 136 Q HA -0.079 4.262 4.340 0.001 0.000 0.198 136 Q C 0.213 176.233 176.000 0.034 0.000 0.969 136 Q CA 1.166 56.986 55.803 0.029 0.000 0.838 136 Q CB 0.212 28.977 28.738 0.044 0.000 0.900 136 Q HN 0.075 nan 8.270 nan 0.000 0.436 137 N N -0.094 118.639 118.700 0.056 0.000 2.750 137 N HA 0.145 4.886 4.740 0.001 0.000 0.253 137 N C -2.219 173.341 175.510 0.083 0.000 1.408 137 N CA -1.672 51.420 53.050 0.071 0.000 0.780 137 N CB 1.233 39.786 38.487 0.109 0.000 1.191 137 N HN -0.076 nan 8.380 nan 0.000 0.511 138 P HA -0.161 nan 4.420 nan 0.000 0.216 138 P C 0.715 178.062 177.300 0.078 0.000 1.150 138 P CA 1.203 64.284 63.100 -0.031 0.000 0.843 138 P CB 0.614 32.227 31.700 -0.144 0.000 0.787 139 E N -0.810 119.422 120.200 0.053 0.000 2.268 139 E HA -0.087 4.264 4.350 0.001 0.000 0.195 139 E C 2.002 178.648 176.600 0.077 0.000 0.995 139 E CA 0.634 57.060 56.400 0.044 0.000 0.836 139 E CB -0.605 29.103 29.700 0.013 0.000 0.763 139 E HN 0.353 nan 8.360 nan 0.000 0.491 140 M N -0.581 119.107 119.600 0.146 0.000 2.334 140 M HA -0.058 4.422 4.480 0.001 0.000 0.266 140 M C 1.949 178.413 176.300 0.273 0.000 1.082 140 M CA 0.760 56.190 55.300 0.217 0.000 1.141 140 M CB -0.009 32.745 32.600 0.257 0.000 1.380 140 M HN 0.050 nan 8.290 nan 0.000 0.440 141 F N 1.324 121.379 119.950 0.176 0.000 2.146 141 F HA -0.118 4.410 4.527 0.002 0.000 0.298 141 F C 1.803 177.728 175.800 0.209 0.000 1.096 141 F CA 1.743 59.903 58.000 0.265 0.000 1.275 141 F CB -0.270 38.841 39.000 0.184 0.000 1.008 141 F HN 0.009 nan 8.300 nan 0.000 0.480 142 K N -0.255 120.072 120.400 -0.122 0.000 2.097 142 K HA -0.161 4.160 4.320 0.001 0.000 0.206 142 K C 2.043 178.518 176.600 -0.208 0.000 1.049 142 K CA 1.328 57.470 56.287 -0.243 0.000 0.933 142 K CB -0.252 32.220 32.500 -0.046 0.000 0.717 142 K HN 0.307 nan 8.250 nan 0.000 0.442 143 Q N 0.025 119.760 119.800 -0.109 0.000 2.172 143 Q HA -0.047 4.294 4.340 0.001 0.000 0.200 143 Q C 1.975 177.995 176.000 0.032 0.000 0.964 143 Q CA 1.384 57.103 55.803 -0.140 0.000 0.855 143 Q CB -0.098 28.478 28.738 -0.270 0.000 0.918 143 Q HN 0.328 nan 8.270 nan 0.000 0.444 144 T N 0.856 115.481 114.554 0.118 0.000 2.896 144 T HA 0.051 4.402 4.350 0.001 0.000 0.263 144 T C 1.875 176.567 174.700 -0.013 0.000 1.050 144 T CA 1.002 63.179 62.100 0.129 0.000 1.140 144 T CB -0.080 68.677 68.868 -0.186 0.000 0.877 144 T HN 0.334 nan 8.240 nan 0.000 0.457 145 A N 1.877 124.579 122.820 -0.197 0.000 1.877 145 A HA -0.069 4.252 4.320 0.001 0.000 0.216 145 A C 2.296 179.922 177.584 0.069 0.000 1.186 145 A CA 1.563 53.548 52.037 -0.087 0.000 0.620 145 A CB -0.555 18.103 19.000 -0.570 0.000 0.822 145 A HN 0.365 nan 8.150 nan 0.000 0.443 146 R N -0.847 119.627 120.500 -0.043 0.000 2.120 146 R HA -0.081 4.260 4.340 0.001 0.000 0.234 146 R C 2.046 178.440 176.300 0.158 0.000 1.123 146 R CA 1.452 57.569 56.100 0.028 0.000 0.975 146 R CB -0.339 29.924 30.300 -0.063 0.000 0.866 146 R HN 0.512 nan 8.270 nan 0.000 0.446 147 L N -0.490 120.854 121.223 0.201 0.000 2.072 147 L HA -0.083 4.258 4.340 0.001 0.000 0.205 147 L C 1.576 178.659 176.870 0.354 0.000 1.079 147 L CA 1.470 56.466 54.840 0.260 0.000 0.752 147 L CB -0.309 41.951 42.059 0.334 0.000 0.906 147 L HN 0.185 nan 8.230 nan 0.000 0.436 148 W N -0.138 121.302 121.300 0.233 0.000 2.363 148 W HA -0.091 4.567 4.660 -0.003 0.000 0.296 148 W C 2.598 179.372 176.519 0.425 0.000 1.212 148 W CA 1.688 59.265 57.345 0.387 0.000 1.260 148 W CB -0.783 28.973 29.460 0.494 0.000 1.131 148 W HN 0.284 nan 8.180 nan 0.000 0.530 149 A N -1.076 122.104 122.820 0.601 0.000 1.898 149 A HA -0.244 4.077 4.320 0.001 0.000 0.216 149 A C 2.005 179.771 177.584 0.304 0.000 1.181 149 A CA 1.891 54.247 52.037 0.531 0.000 0.620 149 A CB -1.224 18.068 19.000 0.486 0.000 0.819 149 A HN 0.500 nan 8.150 nan 0.000 0.442 150 H N -0.607 118.557 119.070 0.157 0.000 2.333 150 H HA -0.069 4.495 4.556 0.013 0.000 0.302 150 H C 2.161 177.481 175.328 -0.013 0.000 1.075 150 H CA 2.092 58.173 56.048 0.054 0.000 1.348 150 H CB -0.205 29.567 29.762 0.017 0.000 1.393 150 H HN 0.266 nan 8.280 nan 0.000 0.509 151 V N 0.308 120.080 119.914 -0.237 0.000 2.548 151 V HA -0.189 3.932 4.120 0.001 0.000 0.249 151 V C 1.391 177.201 176.094 -0.474 0.000 1.055 151 V CA 1.636 63.646 62.300 -0.483 0.000 1.065 151 V CB -0.665 30.807 31.823 -0.585 0.000 0.681 151 V HN 0.452 nan 8.190 nan 0.000 0.462 152 Y N -0.628 119.656 120.300 -0.027 0.000 2.535 152 Y HA 0.544 5.085 4.550 -0.015 0.000 0.266 152 Y C 2.045 177.951 175.900 0.010 0.000 1.088 152 Y CA 0.510 58.619 58.100 0.016 0.000 1.285 152 Y CB 0.251 38.777 38.460 0.109 0.000 1.166 152 Y HN 0.271 nan 8.280 nan 0.000 0.525 153 A N -0.472 122.421 122.820 0.123 0.000 2.571 153 A HA 0.537 4.858 4.320 0.001 0.000 0.274 153 A C 1.647 179.168 177.584 -0.106 0.000 1.196 153 A CA 0.439 52.416 52.037 -0.099 0.000 0.957 153 A CB -0.583 18.156 19.000 -0.435 0.000 1.150 153 A HN 0.477 nan 8.150 nan 0.000 0.539 154 G N -0.801 107.951 108.800 -0.080 0.000 2.168 154 G HA2 0.020 3.981 3.960 0.001 0.000 0.263 154 G HA3 0.020 3.981 3.960 0.001 0.000 0.263 154 G C 0.665 175.570 174.900 0.008 0.000 0.977 154 G CA 0.497 45.553 45.100 -0.074 0.000 0.659 154 G HN 1.740 nan 8.290 nan 0.000 0.533 155 A N 0.437 123.299 122.820 0.071 0.000 2.448 155 A HA 0.612 4.933 4.320 0.001 0.000 0.239 155 A C 0.181 177.890 177.584 0.209 0.000 1.080 155 A CA 0.257 52.380 52.037 0.143 0.000 0.779 155 A CB 0.132 19.248 19.000 0.194 0.000 1.026 155 A HN 0.170 nan 8.150 nan 0.000 0.499 156 P HA -0.137 nan 4.420 nan 0.000 0.209 156 P C 0.252 177.613 177.300 0.102 0.000 1.080 156 P CA 2.252 65.417 63.100 0.109 0.000 0.971 156 P CB 0.093 31.817 31.700 0.040 0.000 0.768 157 V N -4.093 115.771 119.914 -0.083 0.000 2.811 157 V HA 0.280 4.401 4.120 0.001 0.000 0.253 157 V C -0.410 175.498 176.094 -0.310 0.000 1.801 157 V CA -0.142 61.836 62.300 -0.537 0.000 0.886 157 V CB 1.174 32.650 31.823 -0.579 0.000 1.362 157 V HN 0.176 nan 8.190 nan 0.000 0.455 158 S N 2.862 118.370 115.700 -0.320 0.000 2.638 158 S HA 0.590 5.061 4.470 0.001 0.000 0.256 158 S C 0.372 174.802 174.600 -0.284 0.000 1.089 158 S CA 0.421 58.481 58.200 -0.234 0.000 1.020 158 S CB 1.600 64.706 63.200 -0.158 0.000 1.252 158 S HN 1.916 nan 8.310 nan 0.000 0.542 159 S N 2.279 117.748 115.700 -0.385 0.000 2.571 159 S HA 0.153 4.624 4.470 0.001 0.000 0.297 159 S C -1.929 172.479 174.600 -0.319 0.000 1.234 159 S CA -0.922 56.985 58.200 -0.488 0.000 1.120 159 S CB 0.240 62.803 63.200 -1.061 0.000 0.923 159 S HN 0.358 nan 8.310 nan 0.000 0.504 160 P HA -0.081 nan 4.420 nan 0.000 0.218 160 P C 0.993 178.233 177.300 -0.101 0.000 1.148 160 P CA 0.993 64.010 63.100 -0.138 0.000 0.822 160 P CB 0.154 31.783 31.700 -0.119 0.000 0.784 161 E N -1.505 118.613 120.200 -0.137 0.000 2.058 161 E HA -0.211 4.140 4.350 0.001 0.000 0.194 161 E C 1.952 178.568 176.600 0.027 0.000 0.997 161 E CA 1.317 57.681 56.400 -0.061 0.000 0.801 161 E CB -1.239 28.407 29.700 -0.092 0.000 0.746 161 E HN 0.301 nan 8.360 nan 0.000 0.450 162 Y N 0.559 120.644 120.300 -0.359 0.000 2.128 162 Y HA -0.191 4.359 4.550 -0.001 0.000 0.284 162 Y C 2.758 178.575 175.900 -0.138 0.000 1.154 162 Y CA 1.484 59.253 58.100 -0.552 0.000 1.149 162 Y CB -1.366 36.504 38.460 -0.984 0.000 0.976 162 Y HN 0.174 nan 8.280 nan 0.000 0.505 163 T N -0.497 114.096 114.554 0.066 0.000 3.007 163 T HA -0.146 4.205 4.350 0.001 0.000 0.270 163 T C 1.959 176.698 174.700 0.065 0.000 1.107 163 T CA 1.391 63.534 62.100 0.071 0.000 1.118 163 T CB -0.125 68.755 68.868 0.021 0.000 0.889 163 T HN 0.380 nan 8.240 nan 0.000 0.506 164 K N 0.104 120.537 120.400 0.055 0.000 2.116 164 K HA 0.056 4.377 4.320 0.001 0.000 0.203 164 K C 2.339 178.989 176.600 0.083 0.000 1.052 164 K CA 0.769 57.087 56.287 0.051 0.000 0.952 164 K CB 0.007 32.527 32.500 0.033 0.000 0.729 164 K HN 0.262 nan 8.250 nan 0.000 0.446 165 K N 0.586 121.061 120.400 0.125 0.000 2.057 165 K HA -0.053 4.268 4.320 0.001 0.000 0.206 165 K C 2.030 178.725 176.600 0.158 0.000 1.050 165 K CA 1.023 57.405 56.287 0.159 0.000 0.935 165 K CB -0.028 32.621 32.500 0.248 0.000 0.715 165 K HN 0.135 nan 8.250 nan 0.000 0.439 166 I N 1.917 122.602 120.570 0.191 0.000 2.163 166 I HA -0.260 3.911 4.170 0.001 0.000 0.243 166 I C 1.992 178.167 176.117 0.096 0.000 1.085 166 I CA 1.724 63.110 61.300 0.144 0.000 1.347 166 I CB -1.070 37.014 38.000 0.141 0.000 1.044 166 I HN 0.261 nan 8.210 nan 0.000 0.408 167 E N 0.744 120.994 120.200 0.082 0.000 2.077 167 E HA -0.198 4.153 4.350 0.001 0.000 0.193 167 E C 1.945 178.584 176.600 0.065 0.000 0.989 167 E CA 1.252 57.688 56.400 0.061 0.000 0.800 167 E CB -0.239 29.488 29.700 0.045 0.000 0.746 167 E HN 0.621 nan 8.360 nan 0.000 0.452 168 N N 0.714 119.458 118.700 0.074 0.000 2.084 168 N HA -0.143 4.598 4.740 0.001 0.000 0.190 168 N C 1.941 177.511 175.510 0.100 0.000 1.030 168 N CA 0.745 53.840 53.050 0.074 0.000 0.849 168 N CB -0.088 38.444 38.487 0.074 0.000 1.012 168 N HN 0.070 nan 8.380 nan 0.000 0.423 169 L N 0.441 121.739 121.223 0.126 0.000 2.201 169 L HA -0.127 4.214 4.340 0.001 0.000 0.212 169 L C 2.149 179.167 176.870 0.247 0.000 1.105 169 L CA 0.594 55.561 54.840 0.211 0.000 0.775 169 L CB -0.246 41.904 42.059 0.150 0.000 0.913 169 L HN 0.391 nan 8.230 nan 0.000 0.440 170 C N -0.623 118.762 119.300 0.142 0.000 2.464 170 C HA 0.011 4.471 4.460 0.001 0.000 0.278 170 C C 3.036 178.054 174.990 0.046 0.000 1.375 170 C CA 0.487 59.566 59.018 0.102 0.000 1.761 170 C CB -0.847 26.933 27.740 0.067 0.000 1.944 170 C HN 0.590 nan 8.230 nan 0.000 0.509 171 A N 0.202 123.048 122.820 0.043 0.000 1.969 171 A HA -0.109 4.212 4.320 0.001 0.000 0.218 171 A C 2.047 179.619 177.584 -0.021 0.000 1.169 171 A CA 1.371 53.415 52.037 0.012 0.000 0.635 171 A CB -0.513 18.500 19.000 0.022 0.000 0.810 171 A HN 0.615 nan 8.150 nan 0.000 0.445 172 M N -1.218 118.373 119.600 -0.014 0.000 2.686 172 M HA 0.101 4.581 4.480 0.001 0.000 0.246 172 M C 1.339 177.445 176.300 -0.324 0.000 1.096 172 M CA 0.888 56.119 55.300 -0.114 0.000 1.076 172 M CB 0.069 32.664 32.600 -0.008 0.000 1.504 172 M HN 0.650 nan 8.290 nan 0.000 0.524 173 G N 0.175 108.844 108.800 -0.219 0.000 2.141 173 G HA2 -0.233 3.728 3.960 0.001 0.000 0.231 173 G HA3 -0.233 3.728 3.960 0.001 0.000 0.231 173 G C -0.122 174.619 174.900 -0.266 0.000 0.984 173 G CA -0.582 44.373 45.100 -0.242 0.000 0.660 173 G HN 0.327 nan 8.290 nan 0.000 0.525 174 F N 1.153 121.104 119.950 0.002 0.000 2.382 174 F HA 0.500 5.027 4.527 -0.000 0.000 0.331 174 F C 0.938 176.738 175.800 0.001 0.000 1.121 174 F CA -0.659 57.342 58.000 0.000 0.000 1.183 174 F CB 0.660 39.658 39.000 -0.003 0.000 1.207 174 F HN 0.129 nan 8.300 nan 0.000 0.555 175 D N 1.091 121.623 120.400 0.220 0.000 2.455 175 D HA 0.047 4.687 4.640 0.001 0.000 0.241 175 D C 1.376 177.737 176.300 0.101 0.000 1.138 175 D CA 0.088 54.159 54.000 0.119 0.000 0.877 175 D CB 0.784 41.641 40.800 0.095 0.000 1.187 175 D HN 0.530 nan 8.370 nan 0.000 0.451 176 R N 2.836 123.375 120.500 0.066 0.000 2.080 176 R HA -0.185 4.156 4.340 0.001 0.000 0.236 176 R C 1.377 177.693 176.300 0.026 0.000 1.137 176 R CA 1.623 57.747 56.100 0.040 0.000 0.943 176 R CB -0.111 30.199 30.300 0.017 0.000 0.846 176 R HN 0.503 nan 8.270 nan 0.000 0.431 177 N N 0.262 118.989 118.700 0.046 0.000 2.223 177 N HA -0.131 4.610 4.740 0.001 0.000 0.185 177 N C 1.467 176.995 175.510 0.029 0.000 1.016 177 N CA 1.452 54.534 53.050 0.054 0.000 0.863 177 N CB -0.342 38.186 38.487 0.067 0.000 0.983 177 N HN 0.383 nan 8.380 nan 0.000 0.429 178 A N 0.592 123.433 122.820 0.034 0.000 1.873 178 A HA -0.052 4.269 4.320 0.001 0.000 0.215 178 A C 2.480 180.044 177.584 -0.034 0.000 1.186 178 A CA 1.172 53.219 52.037 0.018 0.000 0.616 178 A CB -0.774 18.245 19.000 0.032 0.000 0.823 178 A HN 0.086 nan 8.150 nan 0.000 0.442 179 V N 0.415 120.307 119.914 -0.036 0.000 2.332 179 V HA -0.288 3.833 4.120 0.001 0.000 0.248 179 V C 2.424 178.435 176.094 -0.138 0.000 1.055 179 V CA 2.075 64.320 62.300 -0.091 0.000 1.038 179 V CB -0.705 31.110 31.823 -0.012 0.000 0.651 179 V HN 0.565 nan 8.190 nan 0.000 0.450 180 I N -0.376 120.135 120.570 -0.098 0.000 2.179 180 I HA -0.199 3.972 4.170 0.001 0.000 0.242 180 I C 2.505 178.561 176.117 -0.101 0.000 1.088 180 I CA 1.634 62.849 61.300 -0.141 0.000 1.357 180 I CB -0.358 37.536 38.000 -0.176 0.000 1.051 180 I HN 0.266 nan 8.210 nan 0.000 0.409 181 V N 0.592 120.543 119.914 0.060 0.000 2.719 181 V HA -0.117 4.004 4.120 0.001 0.000 0.252 181 V C 2.478 178.582 176.094 0.016 0.000 1.065 181 V CA 1.671 64.128 62.300 0.261 0.000 1.086 181 V CB -0.086 31.976 31.823 0.399 0.000 0.700 181 V HN 0.383 nan 8.190 nan 0.000 0.467 182 A N 0.124 122.886 122.820 -0.097 0.000 1.841 182 A HA -0.108 4.213 4.320 0.001 0.000 0.214 182 A C 2.139 179.540 177.584 -0.305 0.000 1.195 182 A CA 2.061 53.999 52.037 -0.164 0.000 0.611 182 A CB -0.732 18.150 19.000 -0.196 0.000 0.835 182 A HN 0.532 nan 8.150 nan 0.000 0.443 183 L N -0.042 120.894 121.223 -0.478 0.000 2.042 183 L HA -0.189 4.152 4.340 0.001 0.000 0.210 183 L C 2.764 178.881 176.870 -1.254 0.000 1.076 183 L CA 1.562 55.910 54.840 -0.819 0.000 0.749 183 L CB -0.340 41.092 42.059 -1.045 0.000 0.893 183 L HN 0.338 nan 8.230 nan 0.000 0.432 184 S N -1.141 113.861 115.700 -1.163 0.000 2.447 184 S HA -0.114 4.356 4.470 0.001 0.000 0.233 184 S C 2.003 176.333 174.600 -0.450 0.000 1.006 184 S CA 1.240 58.807 58.200 -1.054 0.000 0.957 184 S CB -0.020 62.551 63.200 -1.048 0.000 0.773 184 S HN 0.366 nan 8.310 nan 0.000 0.507 185 S N 0.458 116.032 115.700 -0.210 0.000 2.503 185 S HA 0.180 4.650 4.470 0.001 0.000 0.217 185 S C 0.920 175.494 174.600 -0.043 0.000 0.999 185 S CA 0.294 58.514 58.200 0.033 0.000 0.914 185 S CB 0.187 63.433 63.200 0.076 0.000 0.782 185 S HN 0.187 nan 8.310 nan 0.000 0.520 186 K N 1.694 121.997 120.400 -0.163 0.000 2.981 186 K HA 0.385 4.706 4.320 0.001 0.000 0.213 186 K C 0.102 176.646 176.600 -0.092 0.000 1.154 186 K CA -0.232 55.990 56.287 -0.110 0.000 1.111 186 K CB 0.093 32.519 32.500 -0.123 0.000 0.975 186 K HN 0.077 nan 8.250 nan 0.000 0.462 187 S N 0.334 116.000 115.700 -0.057 0.000 3.521 187 S HA -0.184 4.287 4.470 0.001 0.000 0.362 187 S C -0.294 174.383 174.600 0.129 0.000 1.044 187 S CA 0.906 59.146 58.200 0.067 0.000 1.091 187 S CB -1.692 61.563 63.200 0.092 0.000 0.908 187 S HN 0.701 nan 8.310 nan 0.000 0.473 188 W N -0.994 120.226 121.300 -0.133 0.000 4.849 188 W HA -0.211 4.447 4.660 -0.003 0.000 0.358 188 W C 0.147 176.608 176.519 -0.096 0.000 1.331 188 W CA 0.762 57.996 57.345 -0.186 0.000 0.844 188 W CB -1.670 27.598 29.460 -0.320 0.000 2.434 188 W HN 0.595 nan 8.180 nan 0.000 1.458 189 D N -0.195 120.222 120.400 0.029 0.000 2.313 189 D HA 0.353 4.994 4.640 0.001 0.000 0.239 189 D C 0.942 177.237 176.300 -0.008 0.000 1.142 189 D CA -0.032 53.988 54.000 0.033 0.000 0.847 189 D CB 1.529 42.340 40.800 0.018 0.000 1.082 189 D HN -0.122 nan 8.370 nan 0.000 0.480 190 V N 4.110 124.037 119.914 0.022 0.000 2.332 190 V HA -0.226 3.895 4.120 0.001 0.000 0.248 190 V C 2.262 178.346 176.094 -0.016 0.000 1.055 190 V CA 2.087 64.390 62.300 0.005 0.000 1.038 190 V CB -0.625 31.223 31.823 0.042 0.000 0.651 190 V HN 0.718 nan 8.190 nan 0.000 0.450 191 E N -0.085 120.114 120.200 -0.001 0.000 2.017 191 E HA -0.260 4.091 4.350 0.001 0.000 0.193 191 E C 2.358 178.942 176.600 -0.027 0.000 0.997 191 E CA 1.825 58.223 56.400 -0.004 0.000 0.804 191 E CB -0.275 29.430 29.700 0.009 0.000 0.757 191 E HN 0.536 nan 8.360 nan 0.000 0.448 192 T N -0.724 113.813 114.554 -0.029 0.000 2.929 192 T HA -0.043 4.308 4.350 0.001 0.000 0.271 192 T C 1.574 176.227 174.700 -0.078 0.000 1.085 192 T CA 1.285 63.360 62.100 -0.042 0.000 1.125 192 T CB -0.189 68.660 68.868 -0.030 0.000 0.874 192 T HN 0.300 nan 8.240 nan 0.000 0.494 193 A N 0.128 122.884 122.820 -0.106 0.000 1.970 193 A HA 0.058 4.378 4.320 0.001 0.000 0.216 193 A C 2.532 179.988 177.584 -0.215 0.000 1.170 193 A CA 1.799 53.736 52.037 -0.166 0.000 0.645 193 A CB -0.937 17.944 19.000 -0.199 0.000 0.816 193 A HN 0.529 nan 8.150 nan 0.000 0.447 194 T N 0.867 115.311 114.554 -0.184 0.000 2.821 194 T HA -0.131 4.220 4.350 0.001 0.000 0.267 194 T C 1.774 176.370 174.700 -0.173 0.000 1.046 194 T CA 1.709 63.669 62.100 -0.232 0.000 1.139 194 T CB -0.270 68.560 68.868 -0.063 0.000 0.871 194 T HN 0.900 nan 8.240 nan 0.000 0.454 195 E N 1.142 121.285 120.200 -0.096 0.000 2.107 195 E HA -0.038 4.313 4.350 0.001 0.000 0.191 195 E C 2.139 178.696 176.600 -0.072 0.000 0.982 195 E CA 0.603 56.971 56.400 -0.055 0.000 0.809 195 E CB -0.563 29.118 29.700 -0.031 0.000 0.756 195 E HN 0.282 nan 8.360 nan 0.000 0.459 196 L N 0.937 122.101 121.223 -0.099 0.000 2.131 196 L HA -0.030 4.311 4.340 0.001 0.000 0.210 196 L C 1.989 178.792 176.870 -0.113 0.000 1.092 196 L CA 1.495 56.281 54.840 -0.090 0.000 0.759 196 L CB -0.175 41.826 42.059 -0.097 0.000 0.903 196 L HN 0.211 nan 8.230 nan 0.000 0.435 197 L N -1.390 119.709 121.223 -0.207 0.000 2.552 197 L HA -0.056 4.285 4.340 0.001 0.000 0.227 197 L C 1.686 178.499 176.870 -0.095 0.000 1.146 197 L CA 0.341 55.023 54.840 -0.264 0.000 0.858 197 L CB -0.137 41.473 42.059 -0.749 0.000 0.969 197 L HN 0.262 nan 8.230 nan 0.000 0.451 198 L N -1.981 119.215 121.223 -0.046 0.000 2.693 198 L HA 0.172 4.513 4.340 0.001 0.000 0.235 198 L C 1.122 178.006 176.870 0.023 0.000 1.127 198 L CA -0.214 54.650 54.840 0.040 0.000 0.914 198 L CB 0.319 42.414 42.059 0.060 0.000 1.193 198 L HN 0.053 nan 8.230 nan 0.000 0.502 199 S N 0.000 115.699 115.700 -0.001 0.000 2.498 199 S HA 0.000 4.471 4.470 0.001 0.000 0.327 199 S CA 0.000 58.201 58.200 0.002 0.000 1.107 199 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517