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 3ii6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MERKISRIHL VSEPSITHFL QVSWEKTLES GFVITLTDGH SAWTGTVSES DATA SEQUENCE EISQEADDME MEKGKYVGEL RKALLSGAGP ADVYTFNFSK ESCYFFFEKN DATA SEQUENCE LKDVSFRLGS FNLEKVENPA EVIRELICYC LDTTAENQAK NEHLQKENER DATA SEQUENCE LLRDWNDVQG RFEKCVSAKE ALETDLYKRF ILVLNEKKTK IRSLHNKLLN DATA SEQUENCE A 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 0.000 176.042 176.300 -0.431 0.000 1.140 1 M CA 0.000 55.130 55.300 -0.284 0.000 0.988 1 M CB 0.000 32.496 32.600 -0.174 0.000 1.302 2 E N 2.944 122.673 120.200 -0.785 0.000 2.373 2 E HA 0.545 4.894 4.350 -0.000 0.000 0.263 2 E C -0.031 175.903 176.600 -1.111 0.000 1.073 2 E CA -0.450 55.371 56.400 -0.964 0.000 0.894 2 E CB 1.472 30.433 29.700 -1.232 0.000 1.008 2 E HN 0.704 nan 8.360 nan 0.000 0.420 3 R N 0.196 120.308 120.500 -0.646 0.000 2.922 3 R HA 0.668 5.008 4.340 -0.000 0.000 0.256 3 R C -1.282 174.966 176.300 -0.086 0.000 1.138 3 R CA -1.095 54.781 56.100 -0.373 0.000 0.995 3 R CB 1.318 31.391 30.300 -0.379 0.000 1.226 3 R HN 0.250 nan 8.270 nan 0.000 0.481 4 K N 1.328 121.753 120.400 0.041 0.000 2.589 4 K HA 0.330 4.650 4.320 -0.000 0.000 0.298 4 K C -2.065 174.546 176.600 0.019 0.000 1.136 4 K CA -0.272 56.084 56.287 0.114 0.000 1.020 4 K CB 0.628 33.296 32.500 0.281 0.000 1.345 4 K HN 0.702 nan 8.250 nan 0.000 0.478 5 I N 2.584 123.157 120.570 0.005 0.000 2.385 5 I HA 0.496 4.665 4.170 -0.000 0.000 0.294 5 I C -0.267 175.862 176.117 0.021 0.000 0.988 5 I CA -0.493 60.801 61.300 -0.009 0.000 1.265 5 I CB 1.954 39.942 38.000 -0.021 0.000 1.388 5 I HN 0.554 nan 8.210 nan 0.000 0.480 6 S N 4.908 120.614 115.700 0.010 0.000 2.614 6 S HA 0.546 5.016 4.470 -0.000 0.000 0.288 6 S C -0.581 174.015 174.600 -0.006 0.000 1.137 6 S CA -1.113 57.070 58.200 -0.028 0.000 0.992 6 S CB 1.579 64.705 63.200 -0.123 0.000 1.026 6 S HN 0.700 nan 8.310 nan 0.000 0.486 7 R N 2.574 123.080 120.500 0.010 0.000 2.308 7 R HA 0.753 5.093 4.340 -0.000 0.000 0.305 7 R C 0.039 176.150 176.300 -0.315 0.000 1.053 7 R CA -0.702 55.311 56.100 -0.144 0.000 0.957 7 R CB 0.311 30.550 30.300 -0.102 0.000 1.022 7 R HN 0.796 nan 8.270 nan 0.000 0.461 8 I N -1.144 119.161 120.570 -0.443 0.000 3.540 8 I HA 0.597 4.766 4.170 -0.000 0.000 0.288 8 I C -0.929 174.889 176.117 -0.498 0.000 1.169 8 I CA -1.591 59.453 61.300 -0.426 0.000 1.038 8 I CB 2.157 39.825 38.000 -0.553 0.000 1.338 8 I HN 0.711 nan 8.210 nan 0.000 0.507 9 H N 0.561 119.644 119.070 0.021 0.000 2.771 9 H HA 0.560 5.115 4.556 -0.000 0.000 0.361 9 H C -1.115 174.241 175.328 0.045 0.000 1.108 9 H CA -0.646 55.417 56.048 0.025 0.000 1.201 9 H CB 2.270 32.062 29.762 0.050 0.000 1.681 9 H HN 0.393 nan 8.280 nan 0.000 0.534 10 L N 3.100 124.355 121.223 0.053 0.000 2.371 10 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 10 L C 1.186 178.063 176.870 0.011 0.000 1.124 10 L CA -0.447 54.384 54.840 -0.016 0.000 0.816 10 L CB 1.215 43.164 42.059 -0.183 0.000 1.129 10 L HN 0.590 nan 8.230 nan 0.000 0.448 11 V N 1.232 121.131 119.914 -0.025 0.000 2.324 11 V HA -0.308 3.811 4.120 -0.000 0.000 0.250 11 V C 2.207 178.284 176.094 -0.028 0.000 1.060 11 V CA 2.330 64.611 62.300 -0.031 0.000 1.042 11 V CB -0.632 31.157 31.823 -0.056 0.000 0.650 11 V HN 0.970 nan 8.190 nan 0.000 0.450 12 S N -0.546 115.128 115.700 -0.043 0.000 2.440 12 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 12 S C 0.951 175.546 174.600 -0.010 0.000 1.010 12 S CA 1.211 59.395 58.200 -0.026 0.000 0.972 12 S CB -0.245 62.937 63.200 -0.030 0.000 0.774 12 S HN 0.790 nan 8.310 nan 0.000 0.501 13 E N -0.006 120.187 120.200 -0.012 0.000 3.909 13 E HA 0.190 4.540 4.350 -0.000 0.000 0.236 13 E C -2.199 174.420 176.600 0.032 0.000 1.222 13 E CA -1.542 54.870 56.400 0.020 0.000 1.205 13 E CB 1.097 30.814 29.700 0.029 0.000 1.249 13 E HN 0.074 nan 8.360 nan 0.000 0.411 14 P HA -0.314 nan 4.420 nan 0.000 0.222 14 P C 1.378 178.577 177.300 -0.168 0.000 1.159 14 P CA 1.513 64.565 63.100 -0.081 0.000 0.920 14 P CB 0.309 31.975 31.700 -0.057 0.000 0.793 15 S N -1.974 113.689 115.700 -0.062 0.000 2.427 15 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 15 S C 0.912 175.557 174.600 0.075 0.000 1.047 15 S CA -0.200 57.970 58.200 -0.050 0.000 0.953 15 S CB -0.372 62.824 63.200 -0.007 0.000 0.824 15 S HN -0.164 nan 8.310 nan 0.000 0.502 16 I N 4.304 124.961 120.570 0.145 0.000 2.769 16 I HA 0.045 4.215 4.170 -0.000 0.000 0.285 16 I C 0.487 176.822 176.117 0.364 0.000 1.173 16 I CA 0.460 61.897 61.300 0.229 0.000 1.389 16 I CB -0.940 37.203 38.000 0.238 0.000 1.404 16 I HN 0.163 nan 8.210 nan 0.000 0.544 17 T N 6.974 121.652 114.554 0.207 0.000 2.932 17 T HA 0.219 4.569 4.350 -0.000 0.000 0.312 17 T C -0.016 174.495 174.700 -0.314 0.000 1.071 17 T CA 0.148 62.174 62.100 -0.125 0.000 1.128 17 T CB 0.574 69.285 68.868 -0.262 0.000 0.984 17 T HN 0.500 nan 8.240 nan 0.000 0.549 18 H N -0.398 118.255 119.070 -0.696 0.000 3.016 18 H HA 0.587 5.143 4.556 -0.000 0.000 0.362 18 H C -1.405 173.435 175.328 -0.814 0.000 1.233 18 H CA -0.724 55.006 56.048 -0.532 0.000 1.124 18 H CB 1.201 30.812 29.762 -0.251 0.000 1.850 18 H HN 0.530 nan 8.280 nan 0.000 0.549 19 F N 1.406 121.327 119.950 -0.048 0.000 2.556 19 F HA 0.407 4.934 4.527 -0.000 0.000 0.314 19 F C -1.057 174.659 175.800 -0.141 0.000 1.106 19 F CA -0.796 57.140 58.000 -0.106 0.000 0.911 19 F CB 1.425 40.370 39.000 -0.092 0.000 1.190 19 F HN 0.154 nan 8.300 nan 0.000 0.448 20 L N 3.254 124.453 121.223 -0.041 0.000 2.296 20 L HA 0.481 4.821 4.340 -0.000 0.000 0.286 20 L C -0.611 176.191 176.870 -0.114 0.000 1.023 20 L CA -0.507 54.230 54.840 -0.171 0.000 0.812 20 L CB 1.562 43.422 42.059 -0.331 0.000 1.223 20 L HN 0.729 nan 8.230 nan 0.000 0.421 21 Q N 4.576 124.307 119.800 -0.115 0.000 2.341 21 Q HA 0.658 4.998 4.340 -0.000 0.000 0.268 21 Q C -1.209 174.732 176.000 -0.099 0.000 1.013 21 Q CA -0.678 55.064 55.803 -0.101 0.000 0.798 21 Q CB 1.773 30.448 28.738 -0.105 0.000 1.253 21 Q HN 0.607 nan 8.270 nan 0.000 0.457 22 V N 0.943 120.817 119.914 -0.067 0.000 3.193 22 V HA 0.942 5.062 4.120 -0.000 0.000 0.320 22 V C -0.786 175.436 176.094 0.213 0.000 1.112 22 V CA -0.427 61.878 62.300 0.008 0.000 1.026 22 V CB 1.991 33.698 31.823 -0.194 0.000 1.128 22 V HN 0.825 nan 8.190 nan 0.000 0.452 23 S N 0.652 116.624 115.700 0.453 0.000 2.579 23 S HA 0.687 5.157 4.470 -0.000 0.000 0.290 23 S C -1.158 173.771 174.600 0.549 0.000 1.123 23 S CA -0.296 58.079 58.200 0.293 0.000 0.894 23 S CB 0.556 63.780 63.200 0.040 0.000 1.095 23 S HN 2.004 nan 8.310 nan 0.000 0.450 24 W N 0.986 122.277 121.300 -0.014 0.000 2.691 24 W HA 0.782 5.442 4.660 -0.000 0.000 0.448 24 W C -2.300 174.223 176.519 0.006 0.000 0.985 24 W CA -0.780 56.579 57.345 0.024 0.000 1.189 24 W CB 0.439 29.933 29.460 0.057 0.000 1.456 24 W HN 0.680 nan 8.180 nan 0.000 0.609 25 E N 0.436 120.713 120.200 0.127 0.000 2.343 25 E HA 0.231 4.581 4.350 -0.000 0.000 0.288 25 E C -1.441 175.245 176.600 0.144 0.000 0.907 25 E CA -0.908 55.489 56.400 -0.005 0.000 0.792 25 E CB 1.665 31.369 29.700 0.006 0.000 1.275 25 E HN 0.363 nan 8.360 nan 0.000 0.402 26 K N 2.218 122.670 120.400 0.087 0.000 2.243 26 K HA 0.157 4.477 4.320 -0.000 0.000 0.232 26 K C -0.332 176.417 176.600 0.249 0.000 1.237 26 K CA 0.129 56.526 56.287 0.184 0.000 1.161 26 K CB -0.192 32.350 32.500 0.071 0.000 1.505 26 K HN 0.330 nan 8.250 nan 0.000 0.271 27 T N -2.614 112.137 114.554 0.327 0.000 2.858 27 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 27 T C 0.772 175.602 174.700 0.217 0.000 1.052 27 T CA -1.030 61.230 62.100 0.267 0.000 1.009 27 T CB 0.995 69.942 68.868 0.131 0.000 1.241 27 T HN 0.194 nan 8.240 nan 0.000 0.542 28 L N -0.031 121.093 121.223 -0.166 0.000 2.354 28 L HA 0.219 4.559 4.340 -0.000 0.000 0.212 28 L C 2.667 179.558 176.870 0.035 0.000 1.091 28 L CA 0.846 55.473 54.840 -0.354 0.000 0.828 28 L CB -0.104 41.611 42.059 -0.573 0.000 0.973 28 L HN 0.898 nan 8.230 nan 0.000 0.461 29 E N -0.366 119.860 120.200 0.043 0.000 2.338 29 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 29 E C 1.901 178.572 176.600 0.118 0.000 1.007 29 E CA 1.107 57.564 56.400 0.096 0.000 0.849 29 E CB 0.180 29.922 29.700 0.070 0.000 0.774 29 E HN 0.479 nan 8.360 nan 0.000 0.506 30 S N -0.766 115.011 115.700 0.129 0.000 2.562 30 S HA 0.259 4.729 4.470 -0.000 0.000 0.221 30 S C 0.793 175.460 174.600 0.111 0.000 0.975 30 S CA 0.197 58.468 58.200 0.119 0.000 0.918 30 S CB 0.353 63.630 63.200 0.129 0.000 0.772 30 S HN 0.453 nan 8.310 nan 0.000 0.531 31 G N 0.485 109.369 108.800 0.140 0.000 2.440 31 G HA2 0.340 4.300 3.960 -0.000 0.000 0.684 31 G HA3 0.340 4.300 3.960 -0.000 0.000 0.684 31 G C -0.993 173.994 174.900 0.144 0.000 1.309 31 G CA -0.640 44.471 45.100 0.018 0.000 0.931 31 G HN 1.201 nan 8.290 nan 0.000 0.612 32 F N -2.861 117.090 119.950 0.003 0.000 2.770 32 F HA 0.793 5.320 4.527 -0.000 0.000 0.313 32 F C -0.630 175.131 175.800 -0.065 0.000 1.154 32 F CA -1.388 56.617 58.000 0.008 0.000 0.923 32 F CB 0.784 39.752 39.000 -0.054 0.000 1.301 32 F HN 0.700 nan 8.300 nan 0.000 0.449 33 V N 2.163 122.184 119.914 0.179 0.000 3.103 33 V HA 0.636 4.756 4.120 -0.000 0.000 0.318 33 V C -0.613 175.509 176.094 0.045 0.000 1.114 33 V CA -0.917 61.393 62.300 0.017 0.000 1.020 33 V CB 2.152 33.980 31.823 0.007 0.000 1.085 33 V HN 0.812 nan 8.190 nan 0.000 0.446 34 I N 1.730 122.261 120.570 -0.065 0.000 2.646 34 I HA 0.132 4.301 4.170 -0.000 0.000 0.265 34 I C -0.469 175.558 176.117 -0.150 0.000 1.350 34 I CA 0.179 61.398 61.300 -0.135 0.000 0.990 34 I CB 1.413 39.244 38.000 -0.283 0.000 1.352 34 I HN 0.689 nan 8.210 nan 0.000 0.509 35 T N 5.301 119.792 114.554 -0.105 0.000 2.856 35 T HA 0.457 4.807 4.350 -0.000 0.000 0.292 35 T C -0.105 174.548 174.700 -0.080 0.000 0.980 35 T CA -0.219 61.845 62.100 -0.060 0.000 1.091 35 T CB 2.143 70.986 68.868 -0.042 0.000 0.936 35 T HN 0.374 nan 8.240 nan 0.000 0.503 36 L N 2.151 123.364 121.223 -0.017 0.000 2.335 36 L HA 0.915 5.255 4.340 -0.000 0.000 0.268 36 L C 0.013 177.032 176.870 0.249 0.000 1.016 36 L CA -0.042 54.805 54.840 0.013 0.000 0.805 36 L CB 2.263 44.186 42.059 -0.227 0.000 1.311 36 L HN 0.779 nan 8.230 nan 0.000 0.456 37 T N -0.690 114.032 114.554 0.281 0.000 2.827 37 T HA 0.331 4.680 4.350 -0.000 0.000 0.328 37 T C -1.332 173.459 174.700 0.152 0.000 1.598 37 T CA 0.077 62.356 62.100 0.299 0.000 1.043 37 T CB 0.977 69.925 68.868 0.133 0.000 1.447 37 T HN 0.877 nan 8.240 nan 0.000 0.491 38 D N 0.297 120.761 120.400 0.107 0.000 2.540 38 D HA 0.336 4.976 4.640 -0.000 0.000 0.229 38 D C 1.272 177.593 176.300 0.036 0.000 1.250 38 D CA 0.452 54.348 54.000 -0.173 0.000 0.817 38 D CB 0.449 41.066 40.800 -0.305 0.000 1.060 38 D HN 1.259 nan 8.370 nan 0.000 0.508 39 G N 0.839 109.705 108.800 0.109 0.000 2.307 39 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.210 39 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.210 39 G C 0.745 175.689 174.900 0.074 0.000 1.005 39 G CA 0.243 45.389 45.100 0.077 0.000 0.634 39 G HN 0.520 nan 8.290 nan 0.000 0.496 40 H N -0.714 118.358 119.070 0.004 0.000 3.838 40 H HA 0.449 5.005 4.556 0.000 0.000 0.255 40 H C 0.652 175.953 175.328 -0.045 0.000 1.074 40 H CA 0.800 56.849 56.048 0.001 0.000 1.143 40 H CB 1.106 30.893 29.762 0.042 0.000 1.479 40 H HN 0.410 nan 8.280 nan 0.000 0.644 41 S N -0.439 115.259 115.700 -0.004 0.000 2.752 41 S HA 0.783 5.252 4.470 -0.000 0.000 0.284 41 S C -1.560 172.721 174.600 -0.531 0.000 1.189 41 S CA -0.265 57.723 58.200 -0.353 0.000 0.835 41 S CB 2.252 65.133 63.200 -0.532 0.000 1.192 41 S HN 0.319 nan 8.310 nan 0.000 0.506 42 A N 0.862 123.084 122.820 -0.997 0.000 2.511 42 A HA 0.567 4.887 4.320 -0.000 0.000 0.292 42 A C -2.059 175.206 177.584 -0.532 0.000 1.045 42 A CA -0.609 51.104 52.037 -0.541 0.000 0.870 42 A CB 0.752 19.606 19.000 -0.245 0.000 1.361 42 A HN 0.611 nan 8.150 nan 0.000 0.396 43 W N 1.835 123.139 121.300 0.006 0.000 2.689 43 W HA 0.664 5.324 4.660 -0.000 0.000 0.340 43 W C -0.147 176.361 176.519 -0.019 0.000 1.060 43 W CA -0.400 56.965 57.345 0.035 0.000 1.218 43 W CB 2.713 32.218 29.460 0.074 0.000 1.410 43 W HN 0.721 nan 8.180 nan 0.000 0.528 44 T N 0.203 114.890 114.554 0.222 0.000 2.598 44 T HA 0.870 5.220 4.350 -0.000 0.000 0.254 44 T C -0.215 174.532 174.700 0.079 0.000 0.889 44 T CA -0.225 61.928 62.100 0.089 0.000 1.091 44 T CB 1.978 70.866 68.868 0.033 0.000 1.437 44 T HN 0.736 nan 8.240 nan 0.000 0.542 45 G N -0.107 108.698 108.800 0.009 0.000 2.333 45 G HA2 0.428 4.388 3.960 -0.000 0.000 0.330 45 G HA3 0.428 4.388 3.960 -0.000 0.000 0.330 45 G C -1.417 173.412 174.900 -0.118 0.000 1.465 45 G CA -0.642 44.448 45.100 -0.016 0.000 0.996 45 G HN 0.743 nan 8.290 nan 0.000 0.655 46 T N -0.590 113.882 114.554 -0.138 0.000 2.916 46 T HA 0.749 5.098 4.350 -0.000 0.000 0.305 46 T C -0.498 174.030 174.700 -0.286 0.000 1.119 46 T CA -0.592 61.380 62.100 -0.213 0.000 1.008 46 T CB 2.162 70.961 68.868 -0.114 0.000 1.129 46 T HN 0.986 nan 8.240 nan 0.000 0.480 47 V N 1.875 121.488 119.914 -0.503 0.000 3.074 47 V HA 0.904 5.024 4.120 -0.000 0.000 0.314 47 V C -0.284 175.592 176.094 -0.363 0.000 1.117 47 V CA -0.831 61.169 62.300 -0.501 0.000 1.014 47 V CB 2.280 33.498 31.823 -1.008 0.000 1.057 47 V HN 1.110 nan 8.190 nan 0.000 0.438 48 S N 0.069 115.661 115.700 -0.179 0.000 2.570 48 S HA 0.466 4.936 4.470 -0.000 0.000 0.286 48 S C 0.613 175.206 174.600 -0.011 0.000 1.099 48 S CA -0.162 57.990 58.200 -0.079 0.000 0.913 48 S CB 1.925 65.106 63.200 -0.032 0.000 1.085 48 S HN 0.807 nan 8.310 nan 0.000 0.480 49 E N 1.736 121.948 120.200 0.021 0.000 2.200 49 E HA -0.291 4.059 4.350 -0.000 0.000 0.211 49 E C 1.736 178.378 176.600 0.070 0.000 1.048 49 E CA 2.765 59.200 56.400 0.058 0.000 0.851 49 E CB -0.323 29.409 29.700 0.054 0.000 0.747 49 E HN 0.780 nan 8.360 nan 0.000 0.462 50 S N -1.107 114.625 115.700 0.053 0.000 2.460 50 S HA 0.011 4.481 4.470 -0.000 0.000 0.226 50 S C 1.802 176.438 174.600 0.060 0.000 1.057 50 S CA 0.432 58.664 58.200 0.054 0.000 0.948 50 S CB -0.208 63.015 63.200 0.039 0.000 0.822 50 S HN 0.334 nan 8.310 nan 0.000 0.512 51 E N 1.431 121.666 120.200 0.058 0.000 2.086 51 E HA -0.204 4.146 4.350 -0.000 0.000 0.205 51 E C 1.898 178.568 176.600 0.116 0.000 1.027 51 E CA 1.904 58.349 56.400 0.075 0.000 0.830 51 E CB -0.629 29.113 29.700 0.070 0.000 0.751 51 E HN 0.571 nan 8.360 nan 0.000 0.456 52 I N 0.906 121.571 120.570 0.158 0.000 2.151 52 I HA -0.311 3.859 4.170 -0.000 0.000 0.243 52 I C 2.423 178.662 176.117 0.204 0.000 1.080 52 I CA 1.177 62.642 61.300 0.275 0.000 1.339 52 I CB -0.166 38.017 38.000 0.305 0.000 1.039 52 I HN -0.021 nan 8.210 nan 0.000 0.409 53 S N -0.472 115.305 115.700 0.129 0.000 2.447 53 S HA -0.215 4.255 4.470 -0.000 0.000 0.233 53 S C 1.722 176.333 174.600 0.018 0.000 1.006 53 S CA 1.260 59.510 58.200 0.082 0.000 0.957 53 S CB -0.158 63.082 63.200 0.067 0.000 0.773 53 S HN 0.468 nan 8.310 nan 0.000 0.507 54 Q N 1.870 121.676 119.800 0.011 0.000 2.063 54 Q HA 0.012 4.352 4.340 -0.000 0.000 0.194 54 Q C 1.868 177.830 176.000 -0.064 0.000 0.974 54 Q CA 1.546 57.341 55.803 -0.012 0.000 0.827 54 Q CB -0.804 27.942 28.738 0.014 0.000 0.902 54 Q HN 0.133 nan 8.270 nan 0.000 0.462 55 E N 0.556 120.715 120.200 -0.068 0.000 2.196 55 E HA -0.313 4.037 4.350 -0.000 0.000 0.222 55 E C 1.747 178.092 176.600 -0.424 0.000 1.072 55 E CA 2.502 58.795 56.400 -0.178 0.000 0.902 55 E CB -0.979 28.675 29.700 -0.077 0.000 0.780 55 E HN 0.494 nan 8.360 nan 0.000 0.467 56 A N 0.288 122.790 122.820 -0.531 0.000 1.933 56 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 56 A C 2.175 179.621 177.584 -0.230 0.000 1.175 56 A CA 1.838 53.548 52.037 -0.545 0.000 0.628 56 A CB -0.664 18.192 19.000 -0.239 0.000 0.814 56 A HN 0.352 nan 8.150 nan 0.000 0.444 57 D N -0.025 120.292 120.400 -0.138 0.000 2.117 57 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 57 D C 1.069 177.323 176.300 -0.076 0.000 0.982 57 D CA 1.321 55.277 54.000 -0.074 0.000 0.828 57 D CB -0.214 40.559 40.800 -0.044 0.000 0.967 57 D HN 0.336 nan 8.370 nan 0.000 0.464 58 D N -0.151 120.192 120.400 -0.094 0.000 2.182 58 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 58 D C 1.738 177.990 176.300 -0.081 0.000 0.986 58 D CA 0.808 54.760 54.000 -0.081 0.000 0.847 58 D CB -0.175 40.574 40.800 -0.086 0.000 0.942 58 D HN 0.368 nan 8.370 nan 0.000 0.467 59 M N -0.395 119.137 119.600 -0.114 0.000 2.431 59 M HA 0.093 4.573 4.480 -0.000 0.000 0.237 59 M C -0.332 175.940 176.300 -0.046 0.000 1.130 59 M CA 0.082 55.334 55.300 -0.080 0.000 1.002 59 M CB 0.197 32.728 32.600 -0.114 0.000 1.524 59 M HN -0.197 nan 8.290 nan 0.000 0.482 60 E N 1.361 121.533 120.200 -0.047 0.000 2.238 60 E HA -0.223 4.127 4.350 -0.000 0.000 0.219 60 E C -0.220 176.371 176.600 -0.015 0.000 1.275 60 E CA 0.396 56.781 56.400 -0.026 0.000 0.714 60 E CB -1.224 28.468 29.700 -0.013 0.000 1.154 60 E HN 0.533 nan 8.360 nan 0.000 0.363 61 M N 0.589 120.176 119.600 -0.021 0.000 2.321 61 M HA 0.268 4.747 4.480 -0.000 0.000 0.315 61 M C -0.309 176.015 176.300 0.038 0.000 1.052 61 M CA -0.779 54.529 55.300 0.015 0.000 0.936 61 M CB 1.609 34.230 32.600 0.035 0.000 1.639 61 M HN -0.096 nan 8.290 nan 0.000 0.433 62 E N 3.744 123.972 120.200 0.046 0.000 2.900 62 E HA -0.131 4.219 4.350 -0.000 0.000 0.259 62 E C 0.067 176.728 176.600 0.102 0.000 0.918 62 E CA 0.807 57.242 56.400 0.058 0.000 0.960 62 E CB 0.558 30.286 29.700 0.046 0.000 0.908 62 E HN 0.878 nan 8.360 nan 0.000 0.511 63 K N 3.095 123.555 120.400 0.101 0.000 2.074 63 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 63 K C 1.703 178.377 176.600 0.125 0.000 1.048 63 K CA 1.472 57.845 56.287 0.143 0.000 0.926 63 K CB -0.303 32.270 32.500 0.121 0.000 0.713 63 K HN 0.668 nan 8.250 nan 0.000 0.444 64 G N 1.365 110.213 108.800 0.080 0.000 2.480 64 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 64 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.216 64 G C 1.339 176.270 174.900 0.053 0.000 1.200 64 G CA 1.164 46.297 45.100 0.055 0.000 0.782 64 G HN 0.287 nan 8.290 nan 0.000 0.554 65 K N -0.877 119.561 120.400 0.064 0.000 2.108 65 K HA -0.339 3.981 4.320 -0.000 0.000 0.219 65 K C 2.185 178.845 176.600 0.100 0.000 1.054 65 K CA 2.344 58.675 56.287 0.072 0.000 0.945 65 K CB -0.469 32.078 32.500 0.078 0.000 0.728 65 K HN 0.405 nan 8.250 nan 0.000 0.462 66 Y N 0.830 121.154 120.300 0.040 0.000 2.163 66 Y HA -0.195 4.355 4.550 -0.000 0.000 0.288 66 Y C 1.903 177.845 175.900 0.070 0.000 1.136 66 Y CA 1.472 59.607 58.100 0.059 0.000 1.147 66 Y CB -0.399 38.097 38.460 0.061 0.000 0.987 66 Y HN -0.113 nan 8.280 nan 0.000 0.509 67 V N 0.465 120.262 119.914 -0.196 0.000 2.343 67 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 67 V C 2.703 178.681 176.094 -0.193 0.000 1.051 67 V CA 1.697 63.856 62.300 -0.236 0.000 1.036 67 V CB -1.801 29.973 31.823 -0.082 0.000 0.654 67 V HN 0.613 nan 8.190 nan 0.000 0.451 68 G N 0.268 109.009 108.800 -0.098 0.000 2.719 68 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.219 68 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.219 68 G C 1.443 176.292 174.900 -0.084 0.000 1.234 68 G CA 1.269 46.331 45.100 -0.063 0.000 0.788 68 G HN 0.485 nan 8.290 nan 0.000 0.619 69 E N 0.355 120.515 120.200 -0.067 0.000 2.058 69 E HA -0.082 4.268 4.350 -0.000 0.000 0.194 69 E C 2.746 179.288 176.600 -0.097 0.000 0.997 69 E CA 0.531 56.929 56.400 -0.003 0.000 0.801 69 E CB -0.524 29.234 29.700 0.097 0.000 0.746 69 E HN 0.470 nan 8.360 nan 0.000 0.450 70 L N 0.792 121.856 121.223 -0.266 0.000 2.013 70 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 70 L C 2.702 179.375 176.870 -0.329 0.000 1.073 70 L CA 1.824 56.507 54.840 -0.262 0.000 0.753 70 L CB -0.422 41.426 42.059 -0.351 0.000 0.890 70 L HN 0.192 nan 8.230 nan 0.000 0.432 71 R N 0.111 120.426 120.500 -0.308 0.000 2.073 71 R HA -0.180 4.159 4.340 -0.000 0.000 0.234 71 R C 2.157 178.294 176.300 -0.272 0.000 1.134 71 R CA 1.189 57.100 56.100 -0.315 0.000 0.952 71 R CB -0.563 29.593 30.300 -0.240 0.000 0.850 71 R HN 0.346 nan 8.270 nan 0.000 0.433 72 K N 0.907 121.178 120.400 -0.216 0.000 2.057 72 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 72 K C 2.360 178.666 176.600 -0.489 0.000 1.049 72 K CA 1.389 57.547 56.287 -0.216 0.000 0.931 72 K CB -0.202 32.269 32.500 -0.049 0.000 0.714 72 K HN 0.256 nan 8.250 nan 0.000 0.440 73 A N 1.442 123.855 122.820 -0.679 0.000 1.855 73 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 73 A C 2.066 179.421 177.584 -0.382 0.000 1.191 73 A CA 1.214 52.790 52.037 -0.769 0.000 0.613 73 A CB -0.486 18.226 19.000 -0.480 0.000 0.829 73 A HN 0.162 nan 8.150 nan 0.000 0.442 74 L N -1.118 119.848 121.223 -0.428 0.000 2.509 74 L HA 0.189 4.529 4.340 -0.000 0.000 0.222 74 L C 0.996 177.650 176.870 -0.360 0.000 1.123 74 L CA 0.237 54.815 54.840 -0.436 0.000 0.856 74 L CB 0.017 41.732 42.059 -0.573 0.000 0.985 74 L HN 0.270 nan 8.230 nan 0.000 0.456 75 L N -0.966 120.076 121.223 -0.302 0.000 3.122 75 L HA 0.213 4.553 4.340 -0.000 0.000 0.274 75 L C 0.457 177.255 176.870 -0.119 0.000 1.222 75 L CA -0.208 54.506 54.840 -0.210 0.000 1.028 75 L CB 0.272 42.188 42.059 -0.239 0.000 1.386 75 L HN 0.179 nan 8.230 nan 0.000 0.578 76 S N -0.268 115.360 115.700 -0.120 0.000 3.550 76 S HA -0.210 4.259 4.470 -0.000 0.000 0.372 76 S C 1.091 175.671 174.600 -0.034 0.000 0.966 76 S CA 0.515 58.682 58.200 -0.055 0.000 1.229 76 S CB -1.957 61.228 63.200 -0.025 0.000 0.917 76 S HN 0.683 nan 8.310 nan 0.000 0.496 77 G N -0.439 108.323 108.800 -0.062 0.000 3.284 77 G HA2 0.490 4.449 3.960 -0.000 0.000 0.236 77 G HA3 0.490 4.449 3.960 -0.000 0.000 0.236 77 G C 0.393 175.309 174.900 0.027 0.000 1.158 77 G CA 0.127 45.209 45.100 -0.029 0.000 0.774 77 G HN 1.250 nan 8.290 nan 0.000 0.545 78 A N 0.724 123.586 122.820 0.069 0.000 2.492 78 A HA 0.603 4.923 4.320 -0.000 0.000 0.254 78 A C 1.241 178.902 177.584 0.128 0.000 1.091 78 A CA 0.266 52.414 52.037 0.185 0.000 0.768 78 A CB 0.128 19.301 19.000 0.289 0.000 1.028 78 A HN 0.495 nan 8.150 nan 0.000 0.498 79 G N 2.559 111.429 108.800 0.117 0.000 2.744 79 G HA2 0.322 4.282 3.960 -0.000 0.000 0.257 79 G HA3 0.322 4.282 3.960 -0.000 0.000 0.257 79 G C -0.607 174.330 174.900 0.061 0.000 1.244 79 G CA -0.114 45.028 45.100 0.070 0.000 0.916 79 G HN 0.569 nan 8.290 nan 0.000 0.564 80 P HA -0.126 nan 4.420 nan 0.000 0.215 80 P C 2.010 179.322 177.300 0.020 0.000 1.157 80 P CA 1.875 64.993 63.100 0.031 0.000 0.863 80 P CB -0.104 31.608 31.700 0.021 0.000 0.787 81 A N 1.323 124.148 122.820 0.008 0.000 1.849 81 A HA -0.182 4.137 4.320 -0.000 0.000 0.216 81 A C 0.865 178.428 177.584 -0.034 0.000 1.225 81 A CA 1.605 53.633 52.037 -0.014 0.000 0.653 81 A CB -1.864 17.123 19.000 -0.022 0.000 0.844 81 A HN 0.192 nan 8.150 nan 0.000 0.453 82 D N 0.183 120.556 120.400 -0.045 0.000 2.819 82 D HA 0.184 4.824 4.640 -0.000 0.000 0.236 82 D C -0.577 175.617 176.300 -0.176 0.000 1.181 82 D CA 0.611 54.520 54.000 -0.152 0.000 0.855 82 D CB 0.177 40.970 40.800 -0.010 0.000 1.146 82 D HN 0.049 nan 8.370 nan 0.000 0.540 83 V N 4.215 123.944 119.914 -0.307 0.000 2.384 83 V HA 0.303 4.423 4.120 -0.000 0.000 0.287 83 V C -0.367 175.510 176.094 -0.361 0.000 1.020 83 V CA -0.715 61.466 62.300 -0.199 0.000 0.850 83 V CB 0.677 32.441 31.823 -0.097 0.000 0.987 83 V HN 0.332 nan 8.190 nan 0.000 0.436 84 Y N 1.703 121.968 120.300 -0.058 0.000 2.524 84 Y HA 0.696 5.246 4.550 -0.000 0.000 0.344 84 Y C 0.524 176.167 175.900 -0.428 0.000 1.012 84 Y CA -0.652 57.319 58.100 -0.215 0.000 1.068 84 Y CB 2.592 40.928 38.460 -0.207 0.000 1.249 84 Y HN 0.483 nan 8.280 nan 0.000 0.468 85 T N 2.963 117.236 114.554 -0.469 0.000 2.886 85 T HA 0.609 4.958 4.350 -0.000 0.000 0.292 85 T C -1.585 172.683 174.700 -0.718 0.000 1.012 85 T CA -0.729 61.111 62.100 -0.434 0.000 0.982 85 T CB 0.469 69.234 68.868 -0.172 0.000 1.018 85 T HN 0.331 nan 8.240 nan 0.000 0.451 86 F N 2.915 122.813 119.950 -0.086 0.000 2.518 86 F HA 0.524 5.051 4.527 -0.000 0.000 0.323 86 F C 0.499 175.999 175.800 -0.501 0.000 1.129 86 F CA -0.991 56.846 58.000 -0.272 0.000 0.920 86 F CB 1.633 40.628 39.000 -0.008 0.000 1.160 86 F HN 0.290 nan 8.300 nan 0.000 0.440 87 N N 3.248 121.447 118.700 -0.836 0.000 2.296 87 N HA 0.478 5.218 4.740 -0.000 0.000 0.294 87 N C -1.918 173.183 175.510 -0.682 0.000 1.033 87 N CA -0.446 52.077 53.050 -0.877 0.000 0.839 87 N CB 2.908 40.395 38.487 -1.667 0.000 1.395 87 N HN 0.474 nan 8.380 nan 0.000 0.479 88 F N 0.775 120.472 119.950 -0.422 0.000 2.574 88 F HA 0.285 4.812 4.527 -0.000 0.000 0.313 88 F C -0.465 175.265 175.800 -0.116 0.000 1.130 88 F CA -0.633 57.250 58.000 -0.195 0.000 0.936 88 F CB 1.794 40.741 39.000 -0.088 0.000 1.219 88 F HN 0.206 nan 8.300 nan 0.000 0.445 89 S N 5.249 120.560 115.700 -0.649 0.000 2.420 89 S HA 0.280 4.750 4.470 -0.000 0.000 0.313 89 S C 0.860 174.925 174.600 -0.891 0.000 1.079 89 S CA -0.585 57.298 58.200 -0.528 0.000 1.104 89 S CB 0.524 63.575 63.200 -0.249 0.000 0.969 89 S HN 0.731 nan 8.310 nan 0.000 0.471 90 K N 3.628 123.738 120.400 -0.483 0.000 2.117 90 K HA -0.270 4.050 4.320 -0.000 0.000 0.215 90 K C 1.499 178.036 176.600 -0.104 0.000 1.053 90 K CA 2.368 58.548 56.287 -0.177 0.000 0.935 90 K CB -0.223 32.323 32.500 0.077 0.000 0.719 90 K HN 0.665 nan 8.250 nan 0.000 0.460 91 E N 0.805 120.944 120.200 -0.101 0.000 2.033 91 E HA -0.104 4.245 4.350 -0.000 0.000 0.189 91 E C 2.176 178.759 176.600 -0.028 0.000 0.979 91 E CA 1.390 57.777 56.400 -0.021 0.000 0.802 91 E CB -0.111 29.579 29.700 -0.016 0.000 0.763 91 E HN 0.434 nan 8.360 nan 0.000 0.449 92 S N 0.483 116.135 115.700 -0.080 0.000 2.603 92 S HA -0.019 4.451 4.470 -0.000 0.000 0.220 92 S C 1.000 175.596 174.600 -0.007 0.000 0.967 92 S CA -0.026 58.154 58.200 -0.034 0.000 0.920 92 S CB -0.713 62.468 63.200 -0.032 0.000 0.773 92 S HN 0.354 nan 8.310 nan 0.000 0.529 93 C N 1.502 120.721 119.300 -0.135 0.000 3.447 93 C HA -0.208 4.252 4.460 -0.000 0.000 0.270 93 C C -0.075 174.954 174.990 0.065 0.000 1.417 93 C CA 0.281 59.193 59.018 -0.176 0.000 2.101 93 C CB -3.259 24.614 27.740 0.222 0.000 1.375 93 C HN 0.743 nan 8.230 nan 0.000 0.564 94 Y N -0.023 120.160 120.300 -0.195 0.000 2.352 94 Y HA 0.661 5.210 4.550 -0.000 0.000 0.339 94 Y C -0.412 175.676 175.900 0.314 0.000 0.992 94 Y CA -1.621 56.559 58.100 0.133 0.000 1.100 94 Y CB 0.703 39.225 38.460 0.103 0.000 1.192 94 Y HN 0.336 nan 8.280 nan 0.000 0.458 95 F N 8.995 128.939 119.950 -0.010 0.000 2.467 95 F HA 0.615 5.142 4.527 -0.000 0.000 0.336 95 F C -1.698 173.954 175.800 -0.248 0.000 1.123 95 F CA -1.105 56.961 58.000 0.110 0.000 0.964 95 F CB 0.569 39.774 39.000 0.340 0.000 1.136 95 F HN 0.371 nan 8.300 nan 0.000 0.447 96 F N 5.030 124.554 119.950 -0.710 0.000 2.613 96 F HA 0.846 5.372 4.527 -0.000 0.000 0.314 96 F C -1.971 173.495 175.800 -0.557 0.000 1.075 96 F CA -1.729 55.911 58.000 -0.599 0.000 0.945 96 F CB 1.531 40.282 39.000 -0.414 0.000 1.310 96 F HN 0.362 nan 8.300 nan 0.000 0.467 97 F N -0.683 119.110 119.950 -0.262 0.000 2.601 97 F HA 0.873 5.400 4.527 -0.000 0.000 0.309 97 F C -1.461 174.315 175.800 -0.041 0.000 1.089 97 F CA -0.987 56.864 58.000 -0.247 0.000 0.940 97 F CB 1.918 40.924 39.000 0.010 0.000 1.273 97 F HN 0.751 nan 8.300 nan 0.000 0.450 98 E N 1.237 121.435 120.200 -0.004 0.000 2.446 98 E HA 0.461 4.811 4.350 -0.000 0.000 0.276 98 E C -1.858 174.813 176.600 0.117 0.000 0.969 98 E CA -1.451 54.977 56.400 0.047 0.000 0.800 98 E CB 2.890 32.620 29.700 0.051 0.000 1.341 98 E HN 0.650 nan 8.360 nan 0.000 0.460 99 K N 0.767 121.243 120.400 0.127 0.000 2.156 99 K HA 0.345 4.665 4.320 -0.000 0.000 0.254 99 K C -1.074 175.560 176.600 0.056 0.000 0.950 99 K CA -0.685 55.594 56.287 -0.013 0.000 0.849 99 K CB 0.962 33.417 32.500 -0.074 0.000 1.100 99 K HN 0.458 nan 8.250 nan 0.000 0.434 100 N N 5.088 123.759 118.700 -0.049 0.000 2.524 100 N HA 0.222 4.962 4.740 -0.000 0.000 0.261 100 N C -0.248 175.276 175.510 0.024 0.000 0.998 100 N CA -0.213 52.860 53.050 0.038 0.000 0.915 100 N CB 1.542 40.022 38.487 -0.012 0.000 1.187 100 N HN 0.416 nan 8.380 nan 0.000 0.507 101 L N 1.080 122.395 121.223 0.154 0.000 2.675 101 L HA 0.334 4.674 4.340 -0.000 0.000 0.190 101 L C 0.784 177.722 176.870 0.113 0.000 1.372 101 L CA -0.299 54.593 54.840 0.087 0.000 2.736 101 L CB -0.128 41.923 42.059 -0.014 0.000 2.582 101 L HN 0.159 nan 8.230 nan 0.000 1.043 102 K N 1.736 122.232 120.400 0.160 0.000 2.502 102 K HA 0.089 4.408 4.320 -0.000 0.000 0.244 102 K C -0.955 175.681 176.600 0.060 0.000 1.249 102 K CA 0.034 56.371 56.287 0.082 0.000 1.193 102 K CB -0.185 32.367 32.500 0.086 0.000 1.674 102 K HN 0.286 nan 8.250 nan 0.000 0.302 103 D N -0.166 120.257 120.400 0.040 0.000 3.018 103 D HA -0.164 4.476 4.640 -0.000 0.000 0.224 103 D C 0.213 176.498 176.300 -0.025 0.000 1.185 103 D CA 1.274 55.277 54.000 0.006 0.000 0.858 103 D CB -1.572 39.224 40.800 -0.007 0.000 1.112 103 D HN 0.382 nan 8.370 nan 0.000 0.415 104 V N -3.535 116.370 119.914 -0.013 0.000 2.837 104 V HA 0.734 4.854 4.120 -0.000 0.000 0.310 104 V C 0.574 176.553 176.094 -0.192 0.000 1.059 104 V CA -0.768 61.406 62.300 -0.211 0.000 1.004 104 V CB 2.324 33.828 31.823 -0.532 0.000 1.045 104 V HN 0.027 nan 8.190 nan 0.000 0.465 105 S N 2.138 117.640 115.700 -0.329 0.000 2.437 105 S HA 0.772 5.242 4.470 -0.000 0.000 0.305 105 S C -1.181 173.237 174.600 -0.303 0.000 1.109 105 S CA -0.436 57.662 58.200 -0.171 0.000 1.099 105 S CB -0.012 63.121 63.200 -0.111 0.000 1.004 105 S HN 0.516 nan 8.310 nan 0.000 0.475 106 F N 3.858 123.782 119.950 -0.043 0.000 2.460 106 F HA 0.484 5.010 4.527 -0.000 0.000 0.341 106 F C 0.269 176.044 175.800 -0.042 0.000 1.130 106 F CA -1.144 56.832 58.000 -0.040 0.000 0.962 106 F CB 1.048 40.031 39.000 -0.028 0.000 1.171 106 F HN 0.519 nan 8.300 nan 0.000 0.436 107 R N 2.139 122.686 120.500 0.078 0.000 2.522 107 R HA 0.205 4.545 4.340 -0.000 0.000 0.284 107 R C -0.224 176.042 176.300 -0.056 0.000 1.032 107 R CA 0.275 56.361 56.100 -0.024 0.000 1.049 107 R CB 0.309 30.556 30.300 -0.089 0.000 0.956 107 R HN 0.703 nan 8.270 nan 0.000 0.422 108 L N 2.637 123.713 121.223 -0.245 0.000 2.537 108 L HA 0.521 4.861 4.340 -0.000 0.000 0.224 108 L C 0.771 177.439 176.870 -0.336 0.000 1.065 108 L CA 1.408 56.139 54.840 -0.181 0.000 0.860 108 L CB 0.151 42.240 42.059 0.051 0.000 1.086 108 L HN 0.985 nan 8.230 nan 0.000 0.482 109 G N -2.010 106.264 108.800 -0.877 0.000 2.356 109 G HA2 0.483 4.443 3.960 -0.000 0.000 0.294 109 G HA3 0.483 4.443 3.960 -0.000 0.000 0.294 109 G C -1.607 172.900 174.900 -0.655 0.000 1.423 109 G CA -0.129 44.639 45.100 -0.552 0.000 0.806 109 G HN -0.063 nan 8.290 nan 0.000 0.527 110 S N -1.143 114.342 115.700 -0.358 0.000 2.627 110 S HA 0.897 5.367 4.470 -0.000 0.000 0.283 110 S C -1.324 173.051 174.600 -0.376 0.000 1.127 110 S CA -0.816 57.124 58.200 -0.433 0.000 0.863 110 S CB 1.835 64.874 63.200 -0.270 0.000 1.121 110 S HN 0.647 nan 8.310 nan 0.000 0.479 111 F N 0.651 120.645 119.950 0.073 0.000 2.591 111 F HA 0.428 4.955 4.527 -0.000 0.000 0.309 111 F C -0.215 175.675 175.800 0.150 0.000 1.098 111 F CA -1.206 56.893 58.000 0.165 0.000 0.937 111 F CB 1.759 40.911 39.000 0.254 0.000 1.250 111 F HN 0.524 nan 8.300 nan 0.000 0.447 112 N N 4.401 123.358 118.700 0.428 0.000 2.469 112 N HA 0.322 5.062 4.740 -0.000 0.000 0.239 112 N C -1.071 174.641 175.510 0.336 0.000 1.053 112 N CA -0.245 53.028 53.050 0.371 0.000 0.937 112 N CB 1.252 39.910 38.487 0.286 0.000 1.163 112 N HN 0.482 nan 8.380 nan 0.000 0.509 113 L N 1.298 122.767 121.223 0.410 0.000 2.399 113 L HA 0.306 4.646 4.340 -0.000 0.000 0.266 113 L C 0.532 177.625 176.870 0.371 0.000 1.114 113 L CA -0.448 54.629 54.840 0.395 0.000 0.804 113 L CB 0.671 43.050 42.059 0.533 0.000 1.146 113 L HN 0.385 nan 8.230 nan 0.000 0.451 114 E N 2.355 122.746 120.200 0.319 0.000 2.220 114 E HA 0.229 4.579 4.350 -0.000 0.000 0.256 114 E C -0.988 175.768 176.600 0.259 0.000 0.881 114 E CA -0.791 55.763 56.400 0.257 0.000 0.766 114 E CB 2.306 32.098 29.700 0.153 0.000 1.187 114 E HN 0.348 nan 8.360 nan 0.000 0.419 115 K N 1.901 122.489 120.400 0.313 0.000 2.518 115 K HA 0.061 4.381 4.320 -0.000 0.000 0.276 115 K C -0.485 176.089 176.600 -0.043 0.000 0.974 115 K CA 0.001 56.330 56.287 0.070 0.000 0.986 115 K CB 0.676 33.201 32.500 0.040 0.000 0.901 115 K HN 0.216 nan 8.250 nan 0.000 0.497 116 V N 3.613 123.412 119.914 -0.191 0.000 2.612 116 V HA 0.063 4.182 4.120 -0.000 0.000 0.301 116 V C 1.029 177.046 176.094 -0.130 0.000 1.046 116 V CA -0.151 62.073 62.300 -0.126 0.000 0.946 116 V CB 1.554 33.305 31.823 -0.120 0.000 1.003 116 V HN 1.036 nan 8.190 nan 0.000 0.459 117 E N 4.149 124.303 120.200 -0.075 0.000 2.051 117 E HA -0.088 4.262 4.350 -0.000 0.000 0.189 117 E C 0.651 177.212 176.600 -0.064 0.000 0.979 117 E CA 0.841 57.206 56.400 -0.059 0.000 0.803 117 E CB -0.134 29.546 29.700 -0.034 0.000 0.761 117 E HN 0.758 nan 8.360 nan 0.000 0.451 118 N N 1.449 120.112 118.700 -0.063 0.000 2.645 118 N HA 0.110 4.850 4.740 -0.000 0.000 0.233 118 N C -2.137 173.327 175.510 -0.076 0.000 1.058 118 N CA -1.382 51.633 53.050 -0.058 0.000 0.942 118 N CB 1.597 40.057 38.487 -0.045 0.000 1.210 118 N HN 0.102 nan 8.380 nan 0.000 0.512 119 P HA 0.028 nan 4.420 nan 0.000 0.215 119 P C 1.314 178.573 177.300 -0.070 0.000 1.157 119 P CA 0.923 63.960 63.100 -0.106 0.000 0.869 119 P CB 0.075 31.697 31.700 -0.130 0.000 0.781 120 A N -0.375 122.418 122.820 -0.046 0.000 2.225 120 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 120 A C 2.069 179.631 177.584 -0.037 0.000 1.164 120 A CA 1.336 53.354 52.037 -0.032 0.000 0.710 120 A CB -1.089 17.901 19.000 -0.018 0.000 0.780 120 A HN 0.210 nan 8.150 nan 0.000 0.473 121 E N -0.783 119.391 120.200 -0.043 0.000 2.110 121 E HA -0.030 4.320 4.350 -0.000 0.000 0.193 121 E C 2.028 178.601 176.600 -0.046 0.000 0.950 121 E CA 0.863 57.238 56.400 -0.041 0.000 0.840 121 E CB 0.095 29.771 29.700 -0.039 0.000 0.809 121 E HN 0.439 nan 8.360 nan 0.000 0.465 122 V N 0.652 120.534 119.914 -0.053 0.000 2.343 122 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 122 V C 2.258 178.313 176.094 -0.065 0.000 1.051 122 V CA 1.406 63.670 62.300 -0.060 0.000 1.036 122 V CB -0.928 30.857 31.823 -0.064 0.000 0.654 122 V HN 0.225 nan 8.190 nan 0.000 0.451 123 I N 0.054 120.586 120.570 -0.063 0.000 2.113 123 I HA -0.349 3.821 4.170 -0.000 0.000 0.242 123 I C 3.076 179.153 176.117 -0.067 0.000 1.057 123 I CA 2.441 63.701 61.300 -0.067 0.000 1.314 123 I CB -0.571 37.397 38.000 -0.054 0.000 1.022 123 I HN 0.234 nan 8.210 nan 0.000 0.408 124 R N 0.111 120.579 120.500 -0.052 0.000 2.083 124 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 124 R C 2.410 178.687 176.300 -0.038 0.000 1.137 124 R CA 1.666 57.740 56.100 -0.044 0.000 0.951 124 R CB -0.359 29.919 30.300 -0.036 0.000 0.851 124 R HN 0.393 nan 8.270 nan 0.000 0.434 125 E N 1.329 121.505 120.200 -0.040 0.000 2.028 125 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 125 E C 2.007 178.593 176.600 -0.024 0.000 0.988 125 E CA 0.970 57.352 56.400 -0.030 0.000 0.799 125 E CB -0.323 29.351 29.700 -0.043 0.000 0.755 125 E HN 0.283 nan 8.360 nan 0.000 0.447 126 L N 0.658 121.845 121.223 -0.061 0.000 1.991 126 L HA -0.233 4.107 4.340 -0.000 0.000 0.221 126 L C 2.433 179.286 176.870 -0.028 0.000 1.079 126 L CA 1.819 56.611 54.840 -0.080 0.000 0.778 126 L CB -0.267 41.723 42.059 -0.116 0.000 0.893 126 L HN 0.187 nan 8.230 nan 0.000 0.437 127 I N -1.247 119.287 120.570 -0.060 0.000 3.564 127 I HA -0.186 3.983 4.170 -0.000 0.000 0.294 127 I C 2.108 178.206 176.117 -0.031 0.000 1.289 127 I CA -0.241 61.019 61.300 -0.067 0.000 1.325 127 I CB -0.171 37.767 38.000 -0.104 0.000 1.039 127 I HN 0.401 nan 8.210 nan 0.000 0.474 128 C N -0.313 118.986 119.300 -0.002 0.000 2.492 128 C HA -0.138 4.322 4.460 -0.000 0.000 0.279 128 C C 2.658 177.664 174.990 0.027 0.000 1.335 128 C CA 0.234 59.254 59.018 0.003 0.000 1.734 128 C CB -0.657 27.083 27.740 0.001 0.000 2.027 128 C HN 0.599 nan 8.230 nan 0.000 0.496 129 Y N 0.091 120.344 120.300 -0.078 0.000 2.439 129 Y HA -0.135 4.415 4.550 0.000 0.000 0.292 129 Y C 2.282 178.135 175.900 -0.080 0.000 1.130 129 Y CA 1.451 59.505 58.100 -0.077 0.000 1.254 129 Y CB -0.216 38.196 38.460 -0.080 0.000 1.000 129 Y HN 0.353 nan 8.280 nan 0.000 0.554 130 C N -0.261 119.074 119.300 0.058 0.000 2.505 130 C HA -0.031 4.429 4.460 -0.000 0.000 0.279 130 C C 2.645 177.577 174.990 -0.097 0.000 1.316 130 C CA 0.481 59.487 59.018 -0.019 0.000 1.720 130 C CB -1.171 26.558 27.740 -0.019 0.000 2.050 130 C HN 0.592 nan 8.230 nan 0.000 0.493 131 L N 1.087 122.263 121.223 -0.079 0.000 2.089 131 L HA -0.242 4.098 4.340 -0.000 0.000 0.213 131 L C 2.085 178.888 176.870 -0.111 0.000 1.079 131 L CA 1.638 56.429 54.840 -0.081 0.000 0.758 131 L CB -0.619 41.403 42.059 -0.062 0.000 0.891 131 L HN 0.366 nan 8.230 nan 0.000 0.433 132 D N -1.264 119.041 120.400 -0.157 0.000 2.137 132 D HA -0.104 4.535 4.640 -0.000 0.000 0.202 132 D C 2.205 178.363 176.300 -0.237 0.000 0.970 132 D CA 1.333 55.219 54.000 -0.190 0.000 0.837 132 D CB -0.147 40.516 40.800 -0.228 0.000 0.981 132 D HN 0.209 nan 8.370 nan 0.000 0.475 133 T N -0.367 113.987 114.554 -0.333 0.000 2.643 133 T HA -0.176 4.174 4.350 -0.000 0.000 0.264 133 T C 2.030 176.633 174.700 -0.161 0.000 1.045 133 T CA 2.006 63.923 62.100 -0.304 0.000 1.155 133 T CB -0.695 67.938 68.868 -0.393 0.000 0.863 133 T HN 0.186 nan 8.240 nan 0.000 0.420 134 T N 1.319 115.800 114.554 -0.121 0.000 2.803 134 T HA -0.066 4.284 4.350 -0.000 0.000 0.269 134 T C 2.083 176.741 174.700 -0.069 0.000 1.052 134 T CA 1.615 63.669 62.100 -0.077 0.000 1.136 134 T CB -0.485 68.348 68.868 -0.058 0.000 0.864 134 T HN 0.355 nan 8.240 nan 0.000 0.467 135 A N 0.726 123.498 122.820 -0.081 0.000 1.897 135 A HA 0.039 4.359 4.320 -0.000 0.000 0.215 135 A C 2.174 179.717 177.584 -0.067 0.000 1.181 135 A CA 1.685 53.681 52.037 -0.067 0.000 0.620 135 A CB -0.682 18.275 19.000 -0.071 0.000 0.821 135 A HN 0.676 nan 8.150 nan 0.000 0.443 136 E N 0.136 120.283 120.200 -0.088 0.000 2.085 136 E HA -0.174 4.175 4.350 -0.000 0.000 0.194 136 E C 1.685 178.247 176.600 -0.063 0.000 0.994 136 E CA 1.396 57.746 56.400 -0.083 0.000 0.801 136 E CB -0.116 29.518 29.700 -0.109 0.000 0.743 136 E HN 0.554 nan 8.360 nan 0.000 0.453 137 N N 0.053 118.717 118.700 -0.060 0.000 2.354 137 N HA -0.097 4.643 4.740 -0.000 0.000 0.179 137 N C 1.734 177.229 175.510 -0.025 0.000 1.021 137 N CA 0.467 53.493 53.050 -0.040 0.000 0.887 137 N CB 0.091 38.553 38.487 -0.041 0.000 0.974 137 N HN 0.163 nan 8.380 nan 0.000 0.437 138 Q N 1.082 120.865 119.800 -0.029 0.000 2.046 138 Q HA 0.028 4.367 4.340 -0.000 0.000 0.200 138 Q C 1.911 177.906 176.000 -0.007 0.000 0.975 138 Q CA 1.138 56.931 55.803 -0.017 0.000 0.836 138 Q CB -0.226 28.499 28.738 -0.022 0.000 0.896 138 Q HN 0.312 nan 8.270 nan 0.000 0.428 139 A N 0.997 123.808 122.820 -0.015 0.000 1.930 139 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 139 A C 2.055 179.648 177.584 0.015 0.000 1.175 139 A CA 1.834 53.868 52.037 -0.005 0.000 0.627 139 A CB -0.389 18.597 19.000 -0.023 0.000 0.815 139 A HN 0.334 nan 8.150 nan 0.000 0.443 140 K N 0.055 120.456 120.400 0.001 0.000 2.211 140 K HA -0.169 4.151 4.320 -0.000 0.000 0.203 140 K C 1.752 178.396 176.600 0.073 0.000 1.050 140 K CA 1.708 58.009 56.287 0.023 0.000 0.945 140 K CB -0.282 32.214 32.500 -0.007 0.000 0.732 140 K HN 0.476 nan 8.250 nan 0.000 0.451 141 N N 0.550 119.274 118.700 0.040 0.000 2.171 141 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 141 N C 1.256 176.789 175.510 0.038 0.000 1.021 141 N CA 1.506 54.577 53.050 0.034 0.000 0.854 141 N CB 0.102 38.597 38.487 0.014 0.000 0.994 141 N HN 0.319 nan 8.380 nan 0.000 0.426 142 E N -1.171 119.054 120.200 0.041 0.000 2.085 142 E HA -0.286 4.064 4.350 -0.000 0.000 0.194 142 E C 1.735 178.367 176.600 0.054 0.000 0.994 142 E CA 1.416 57.838 56.400 0.036 0.000 0.801 142 E CB -0.274 29.444 29.700 0.030 0.000 0.743 142 E HN 0.618 nan 8.360 nan 0.000 0.453 143 H N 0.622 119.685 119.070 -0.012 0.000 2.353 143 H HA -0.049 4.506 4.556 -0.000 0.000 0.300 143 H C 1.982 177.305 175.328 -0.008 0.000 1.090 143 H CA 1.373 57.415 56.048 -0.010 0.000 1.327 143 H CB -0.062 29.692 29.762 -0.012 0.000 1.383 143 H HN 0.049 nan 8.280 nan 0.000 0.508 144 L N -0.107 121.108 121.223 -0.013 0.000 2.093 144 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 144 L C 2.707 179.521 176.870 -0.093 0.000 1.085 144 L CA 1.487 56.290 54.840 -0.061 0.000 0.755 144 L CB -0.332 41.751 42.059 0.040 0.000 0.904 144 L HN 0.404 nan 8.230 nan 0.000 0.435 145 Q N 0.273 120.038 119.800 -0.058 0.000 2.079 145 Q HA -0.212 4.128 4.340 -0.000 0.000 0.200 145 Q C 2.086 178.048 176.000 -0.063 0.000 0.974 145 Q CA 1.493 57.270 55.803 -0.045 0.000 0.840 145 Q CB 0.159 28.883 28.738 -0.022 0.000 0.898 145 Q HN 0.063 nan 8.270 nan 0.000 0.430 146 K N 0.318 120.666 120.400 -0.088 0.000 2.057 146 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 146 K C 2.019 178.546 176.600 -0.122 0.000 1.049 146 K CA 1.358 57.590 56.287 -0.093 0.000 0.931 146 K CB -0.157 32.288 32.500 -0.092 0.000 0.714 146 K HN 0.164 nan 8.250 nan 0.000 0.440 147 E N 0.502 120.577 120.200 -0.208 0.000 2.072 147 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 147 E C 1.761 178.309 176.600 -0.087 0.000 0.985 147 E CA 0.722 57.019 56.400 -0.171 0.000 0.801 147 E CB -0.412 29.154 29.700 -0.224 0.000 0.750 147 E HN 0.340 nan 8.360 nan 0.000 0.452 148 N N 0.823 119.476 118.700 -0.079 0.000 2.061 148 N HA -0.215 4.525 4.740 -0.000 0.000 0.193 148 N C 1.516 177.014 175.510 -0.019 0.000 1.030 148 N CA 1.504 54.528 53.050 -0.043 0.000 0.856 148 N CB 0.044 38.508 38.487 -0.038 0.000 1.023 148 N HN 0.247 nan 8.380 nan 0.000 0.424 149 E N 0.494 120.682 120.200 -0.021 0.000 2.070 149 E HA -0.240 4.109 4.350 -0.000 0.000 0.197 149 E C 2.280 178.884 176.600 0.007 0.000 1.004 149 E CA 0.966 57.363 56.400 -0.004 0.000 0.805 149 E CB -0.219 29.474 29.700 -0.012 0.000 0.744 149 E HN 0.371 nan 8.360 nan 0.000 0.451 150 R N 0.842 121.338 120.500 -0.007 0.000 2.080 150 R HA -0.158 4.182 4.340 -0.000 0.000 0.236 150 R C 2.406 178.722 176.300 0.026 0.000 1.137 150 R CA 1.258 57.360 56.100 0.002 0.000 0.943 150 R CB -0.213 30.077 30.300 -0.017 0.000 0.846 150 R HN 0.176 nan 8.270 nan 0.000 0.431 151 L N 0.201 121.439 121.223 0.026 0.000 2.072 151 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 151 L C 2.366 179.308 176.870 0.119 0.000 1.079 151 L CA 0.441 55.315 54.840 0.057 0.000 0.752 151 L CB -0.316 41.758 42.059 0.026 0.000 0.906 151 L HN 0.264 nan 8.230 nan 0.000 0.436 152 L N 0.272 121.554 121.223 0.098 0.000 2.083 152 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 152 L C 2.669 179.644 176.870 0.175 0.000 1.083 152 L CA 1.698 56.628 54.840 0.150 0.000 0.752 152 L CB -0.905 41.203 42.059 0.081 0.000 0.899 152 L HN 0.231 nan 8.230 nan 0.000 0.433 153 R N -1.026 119.534 120.500 0.100 0.000 2.115 153 R HA -0.116 4.224 4.340 -0.000 0.000 0.226 153 R C 1.550 177.888 176.300 0.064 0.000 1.100 153 R CA 1.457 57.600 56.100 0.072 0.000 0.980 153 R CB -0.020 30.303 30.300 0.039 0.000 0.875 153 R HN 0.269 nan 8.270 nan 0.000 0.445 154 D N -0.573 119.874 120.400 0.080 0.000 2.183 154 D HA -0.110 4.529 4.640 -0.000 0.000 0.205 154 D C 1.265 177.599 176.300 0.056 0.000 0.962 154 D CA 0.665 54.695 54.000 0.049 0.000 0.849 154 D CB -0.339 40.493 40.800 0.053 0.000 0.978 154 D HN 0.303 nan 8.370 nan 0.000 0.488 155 W N 2.392 123.690 121.300 -0.003 0.000 2.355 155 W HA -0.097 4.563 4.660 -0.001 0.000 0.309 155 W C 1.825 178.352 176.519 0.013 0.000 1.206 155 W CA 1.181 58.526 57.345 0.000 0.000 1.284 155 W CB -0.407 29.051 29.460 -0.003 0.000 1.145 155 W HN -0.132 nan 8.180 nan 0.000 0.502 156 N N 0.403 119.019 118.700 -0.140 0.000 2.192 156 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 156 N C 1.237 176.557 175.510 -0.315 0.000 1.013 156 N CA 1.864 54.737 53.050 -0.296 0.000 0.863 156 N CB -0.564 37.928 38.487 0.008 0.000 0.990 156 N HN 0.323 nan 8.380 nan 0.000 0.430 157 D N 0.548 120.822 120.400 -0.209 0.000 2.146 157 D HA -0.036 4.604 4.640 -0.000 0.000 0.209 157 D C 2.069 178.272 176.300 -0.161 0.000 0.973 157 D CA 0.563 54.478 54.000 -0.141 0.000 0.860 157 D CB 0.183 40.938 40.800 -0.076 0.000 1.015 157 D HN -0.063 nan 8.370 nan 0.000 0.465 158 V N 1.201 121.007 119.914 -0.181 0.000 2.380 158 V HA -0.248 3.871 4.120 -0.000 0.000 0.251 158 V C 2.560 178.535 176.094 -0.198 0.000 1.063 158 V CA 1.569 63.773 62.300 -0.160 0.000 1.055 158 V CB -0.829 30.902 31.823 -0.153 0.000 0.657 158 V HN 0.135 nan 8.190 nan 0.000 0.455 159 Q N 1.394 120.922 119.800 -0.454 0.000 2.030 159 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 159 Q C 2.282 178.193 176.000 -0.148 0.000 0.986 159 Q CA 2.399 57.966 55.803 -0.392 0.000 0.843 159 Q CB -1.260 26.915 28.738 -0.940 0.000 0.904 159 Q HN 0.561 nan 8.270 nan 0.000 0.420 160 G N -0.001 108.688 108.800 -0.186 0.000 2.459 160 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 160 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 160 G C 1.579 176.438 174.900 -0.069 0.000 1.183 160 G CA 1.032 46.064 45.100 -0.112 0.000 0.776 160 G HN 0.346 nan 8.290 nan 0.000 0.552 161 R N 0.188 120.660 120.500 -0.046 0.000 2.091 161 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 161 R C 2.153 178.473 176.300 0.033 0.000 1.136 161 R CA 1.548 57.642 56.100 -0.010 0.000 0.959 161 R CB -1.122 29.178 30.300 0.001 0.000 0.856 161 R HN 0.362 nan 8.270 nan 0.000 0.437 162 F N 1.486 121.378 119.950 -0.095 0.000 2.051 162 F HA -0.121 4.406 4.527 -0.001 0.000 0.296 162 F C 1.729 177.494 175.800 -0.058 0.000 1.122 162 F CA 2.145 60.101 58.000 -0.074 0.000 1.201 162 F CB -0.640 38.311 39.000 -0.081 0.000 0.978 162 F HN 0.149 nan 8.300 nan 0.000 0.472 163 E N 0.247 120.181 120.200 -0.444 0.000 2.130 163 E HA -0.278 4.072 4.350 -0.000 0.000 0.196 163 E C 2.101 178.521 176.600 -0.300 0.000 0.998 163 E CA 1.826 57.939 56.400 -0.478 0.000 0.806 163 E CB -0.263 29.299 29.700 -0.231 0.000 0.738 163 E HN 0.460 nan 8.360 nan 0.000 0.459 164 K N 0.049 120.340 120.400 -0.181 0.000 2.097 164 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 164 K C 2.174 178.696 176.600 -0.130 0.000 1.050 164 K CA 1.231 57.442 56.287 -0.126 0.000 0.938 164 K CB -0.083 32.368 32.500 -0.081 0.000 0.718 164 K HN 0.179 nan 8.250 nan 0.000 0.442 165 C N -0.046 119.171 119.300 -0.139 0.000 2.446 165 C HA -0.042 4.417 4.460 -0.000 0.000 0.277 165 C C 2.534 177.428 174.990 -0.159 0.000 1.275 165 C CA 0.236 59.188 59.018 -0.109 0.000 1.727 165 C CB -0.470 27.254 27.740 -0.026 0.000 2.010 165 C HN 0.246 nan 8.230 nan 0.000 0.486 166 V N 1.281 121.003 119.914 -0.320 0.000 2.332 166 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 166 V C 2.489 178.473 176.094 -0.182 0.000 1.055 166 V CA 2.467 64.588 62.300 -0.298 0.000 1.038 166 V CB -0.752 30.747 31.823 -0.541 0.000 0.651 166 V HN 0.592 nan 8.190 nan 0.000 0.450 167 S N 0.320 115.917 115.700 -0.172 0.000 2.368 167 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 167 S C 2.181 176.731 174.600 -0.083 0.000 1.030 167 S CA 1.473 59.605 58.200 -0.112 0.000 0.999 167 S CB -0.493 62.648 63.200 -0.098 0.000 0.844 167 S HN 0.674 nan 8.310 nan 0.000 0.459 168 A N 1.860 124.632 122.820 -0.081 0.000 1.929 168 A HA -0.079 4.240 4.320 -0.000 0.000 0.216 168 A C 1.996 179.549 177.584 -0.051 0.000 1.176 168 A CA 1.857 53.859 52.037 -0.059 0.000 0.628 168 A CB -0.463 18.506 19.000 -0.051 0.000 0.816 168 A HN 0.498 nan 8.150 nan 0.000 0.444 169 K N 0.613 120.980 120.400 -0.054 0.000 2.155 169 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 169 K C 1.394 177.974 176.600 -0.032 0.000 1.052 169 K CA 1.784 58.049 56.287 -0.036 0.000 0.948 169 K CB -0.288 32.197 32.500 -0.026 0.000 0.728 169 K HN 0.521 nan 8.250 nan 0.000 0.448 170 E N -0.463 119.711 120.200 -0.044 0.000 2.418 170 E HA -0.011 4.339 4.350 -0.000 0.000 0.197 170 E C 1.112 177.694 176.600 -0.030 0.000 1.026 170 E CA 0.657 57.037 56.400 -0.034 0.000 0.862 170 E CB 0.193 29.867 29.700 -0.043 0.000 0.799 170 E HN 0.510 nan 8.360 nan 0.000 0.518 171 A N 0.315 123.114 122.820 -0.035 0.000 2.390 171 A HA 0.112 4.432 4.320 -0.000 0.000 0.232 171 A C 1.737 179.301 177.584 -0.034 0.000 1.233 171 A CA -0.212 51.805 52.037 -0.033 0.000 0.907 171 A CB 0.073 19.050 19.000 -0.038 0.000 0.967 171 A HN 0.180 nan 8.150 nan 0.000 0.512 172 L N 0.576 121.779 121.223 -0.034 0.000 2.005 172 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 172 L C 2.135 178.974 176.870 -0.052 0.000 1.072 172 L CA 2.816 57.629 54.840 -0.046 0.000 0.744 172 L CB -0.578 41.457 42.059 -0.040 0.000 0.895 172 L HN 0.561 nan 8.230 nan 0.000 0.433 173 E N -1.130 119.065 120.200 -0.009 0.000 2.065 173 E HA -0.279 4.071 4.350 -0.000 0.000 0.201 173 E C 1.936 178.598 176.600 0.104 0.000 1.016 173 E CA 2.284 58.711 56.400 0.046 0.000 0.818 173 E CB -0.259 29.505 29.700 0.107 0.000 0.749 173 E HN 0.577 nan 8.360 nan 0.000 0.453 174 T N 0.510 115.110 114.554 0.077 0.000 2.777 174 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 174 T C 1.406 176.112 174.700 0.010 0.000 1.040 174 T CA 1.261 63.407 62.100 0.077 0.000 1.141 174 T CB -0.458 68.416 68.868 0.010 0.000 0.868 174 T HN 0.275 nan 8.240 nan 0.000 0.444 175 D N 1.113 121.482 120.400 -0.053 0.000 2.106 175 D HA -0.097 4.542 4.640 -0.000 0.000 0.191 175 D C 2.129 178.281 176.300 -0.246 0.000 0.997 175 D CA 1.089 55.020 54.000 -0.114 0.000 0.834 175 D CB -0.425 40.315 40.800 -0.100 0.000 0.956 175 D HN 0.293 nan 8.370 nan 0.000 0.448 176 L N -0.646 120.346 121.223 -0.384 0.000 1.971 176 L HA -0.267 4.073 4.340 -0.000 0.000 0.215 176 L C 2.589 178.678 176.870 -1.303 0.000 1.072 176 L CA 1.571 55.854 54.840 -0.929 0.000 0.758 176 L CB -0.918 40.631 42.059 -0.851 0.000 0.889 176 L HN 0.182 nan 8.230 nan 0.000 0.433 177 Y N 0.468 120.399 120.300 -0.615 0.000 2.062 177 Y HA -0.391 4.159 4.550 -0.000 0.000 0.273 177 Y C 2.725 178.515 175.900 -0.183 0.000 1.206 177 Y CA 1.914 59.849 58.100 -0.275 0.000 1.125 177 Y CB -0.378 38.026 38.460 -0.094 0.000 0.951 177 Y HN 0.127 nan 8.280 nan 0.000 0.501 178 K N -0.429 119.948 120.400 -0.039 0.000 2.148 178 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 178 K C 2.152 178.739 176.600 -0.023 0.000 1.050 178 K CA 1.073 57.356 56.287 -0.006 0.000 0.942 178 K CB -0.139 32.348 32.500 -0.021 0.000 0.724 178 K HN 0.342 nan 8.250 nan 0.000 0.446 179 R N 0.079 120.501 120.500 -0.129 0.000 2.062 179 R HA 0.013 4.352 4.340 -0.000 0.000 0.226 179 R C 2.272 178.692 176.300 0.200 0.000 1.125 179 R CA 1.133 57.219 56.100 -0.024 0.000 0.966 179 R CB -0.311 29.926 30.300 -0.105 0.000 0.861 179 R HN 0.200 nan 8.270 nan 0.000 0.433 180 F N 1.020 120.956 119.950 -0.023 0.000 2.115 180 F HA -0.286 4.240 4.527 -0.000 0.000 0.300 180 F C 2.374 178.180 175.800 0.012 0.000 1.092 180 F CA 0.668 58.652 58.000 -0.026 0.000 1.245 180 F CB -0.355 38.596 39.000 -0.081 0.000 0.995 180 F HN -0.002 nan 8.300 nan 0.000 0.481 181 I N 0.207 120.928 120.570 0.252 0.000 2.252 181 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 181 I C 2.250 178.434 176.117 0.111 0.000 1.102 181 I CA 1.199 62.595 61.300 0.161 0.000 1.385 181 I CB -0.424 37.658 38.000 0.136 0.000 1.064 181 I HN 0.119 nan 8.210 nan 0.000 0.414 182 L N -0.350 120.933 121.223 0.100 0.000 2.093 182 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 182 L C 2.518 179.428 176.870 0.067 0.000 1.085 182 L CA 0.850 55.730 54.840 0.067 0.000 0.755 182 L CB -0.589 41.502 42.059 0.053 0.000 0.904 182 L HN 0.068 nan 8.230 nan 0.000 0.435 183 V N -0.034 119.933 119.914 0.089 0.000 2.358 183 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 183 V C 2.334 178.453 176.094 0.042 0.000 1.047 183 V CA 1.577 63.915 62.300 0.065 0.000 1.035 183 V CB -0.265 31.603 31.823 0.076 0.000 0.658 183 V HN 0.324 nan 8.190 nan 0.000 0.452 184 L N 0.109 121.362 121.223 0.050 0.000 2.044 184 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 184 L C 2.394 179.282 176.870 0.030 0.000 1.075 184 L CA 1.405 56.263 54.840 0.030 0.000 0.747 184 L CB -0.736 41.347 42.059 0.041 0.000 0.903 184 L HN 0.359 nan 8.230 nan 0.000 0.435 185 N N 0.071 118.796 118.700 0.040 0.000 2.309 185 N HA -0.173 4.567 4.740 -0.000 0.000 0.182 185 N C 1.680 177.204 175.510 0.023 0.000 1.018 185 N CA 0.956 54.023 53.050 0.029 0.000 0.876 185 N CB -0.148 38.358 38.487 0.032 0.000 0.972 185 N HN 0.394 nan 8.380 nan 0.000 0.434 186 E N 0.515 120.730 120.200 0.025 0.000 2.110 186 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 186 E C 1.499 178.107 176.600 0.015 0.000 0.988 186 E CA 0.767 57.178 56.400 0.019 0.000 0.804 186 E CB 0.154 29.866 29.700 0.020 0.000 0.745 186 E HN 0.108 nan 8.360 nan 0.000 0.458 187 K N 0.940 121.348 120.400 0.013 0.000 2.152 187 K HA -0.145 4.174 4.320 -0.000 0.000 0.206 187 K C 1.802 178.406 176.600 0.008 0.000 1.048 187 K CA 1.213 57.504 56.287 0.007 0.000 0.933 187 K CB -0.104 32.397 32.500 0.001 0.000 0.721 187 K HN 0.117 nan 8.250 nan 0.000 0.447 188 K N -0.327 120.079 120.400 0.009 0.000 2.186 188 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 188 K C 2.040 178.645 176.600 0.007 0.000 1.052 188 K CA 1.005 57.295 56.287 0.005 0.000 0.965 188 K CB -0.049 32.453 32.500 0.003 0.000 0.746 188 K HN 0.029 nan 8.250 nan 0.000 0.457 189 T N 1.632 116.192 114.554 0.011 0.000 2.737 189 T HA -0.161 4.188 4.350 -0.000 0.000 0.269 189 T C 1.778 176.488 174.700 0.017 0.000 1.040 189 T CA 1.304 63.412 62.100 0.013 0.000 1.142 189 T CB 0.015 68.891 68.868 0.013 0.000 0.861 189 T HN 0.074 nan 8.240 nan 0.000 0.456 190 K N 0.843 121.252 120.400 0.016 0.000 2.067 190 K HA 0.138 4.458 4.320 -0.000 0.000 0.203 190 K C 2.320 178.936 176.600 0.025 0.000 1.048 190 K CA 0.581 56.879 56.287 0.018 0.000 0.954 190 K CB -0.469 32.039 32.500 0.013 0.000 0.737 190 K HN 0.338 nan 8.250 nan 0.000 0.444 191 I N 0.992 121.576 120.570 0.023 0.000 2.143 191 I HA -0.374 3.796 4.170 -0.000 0.000 0.245 191 I C 2.326 178.475 176.117 0.053 0.000 1.068 191 I CA 1.583 62.902 61.300 0.032 0.000 1.326 191 I CB -0.572 37.435 38.000 0.011 0.000 1.028 191 I HN 0.199 nan 8.210 nan 0.000 0.412 192 R N 0.190 120.711 120.500 0.035 0.000 2.092 192 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 192 R C 2.611 178.961 176.300 0.084 0.000 1.119 192 R CA 1.585 57.714 56.100 0.048 0.000 0.970 192 R CB -0.297 30.015 30.300 0.019 0.000 0.864 192 R HN 0.306 nan 8.270 nan 0.000 0.440 193 S N 0.741 116.476 115.700 0.057 0.000 2.362 193 S HA 0.005 4.475 4.470 -0.000 0.000 0.221 193 S C 1.960 176.590 174.600 0.050 0.000 1.032 193 S CA 0.599 58.826 58.200 0.046 0.000 0.973 193 S CB -0.055 63.163 63.200 0.030 0.000 0.849 193 S HN 0.156 nan 8.310 nan 0.000 0.465 194 L N 0.664 121.918 121.223 0.051 0.000 2.079 194 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 194 L C 2.520 179.419 176.870 0.048 0.000 1.081 194 L CA 1.891 56.756 54.840 0.042 0.000 0.752 194 L CB -0.681 41.401 42.059 0.038 0.000 0.896 194 L HN 0.487 nan 8.230 nan 0.000 0.433 195 H N -0.051 119.019 119.070 0.001 0.000 2.326 195 H HA -0.170 4.386 4.556 -0.000 0.000 0.301 195 H C 2.171 177.499 175.328 0.001 0.000 1.081 195 H CA 2.015 58.064 56.048 0.001 0.000 1.334 195 H CB 0.060 29.823 29.762 0.001 0.000 1.385 195 H HN 0.193 nan 8.280 nan 0.000 0.504 196 N N 0.029 118.786 118.700 0.096 0.000 2.137 196 N HA -0.151 4.589 4.740 -0.000 0.000 0.190 196 N C 1.495 176.986 175.510 -0.033 0.000 1.017 196 N CA 1.560 54.629 53.050 0.032 0.000 0.859 196 N CB 0.018 38.541 38.487 0.061 0.000 1.002 196 N HN 0.365 nan 8.380 nan 0.000 0.428 197 K N -0.686 119.697 120.400 -0.027 0.000 2.155 197 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 197 K C 1.554 178.117 176.600 -0.061 0.000 1.052 197 K CA 0.452 56.720 56.287 -0.031 0.000 0.948 197 K CB -0.077 32.414 32.500 -0.015 0.000 0.728 197 K HN 0.097 nan 8.250 nan 0.000 0.448 198 L N 1.255 122.417 121.223 -0.101 0.000 2.141 198 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 198 L C 1.673 178.457 176.870 -0.143 0.000 1.094 198 L CA 1.425 56.191 54.840 -0.123 0.000 0.763 198 L CB -0.268 41.693 42.059 -0.162 0.000 0.908 198 L HN 0.164 nan 8.230 nan 0.000 0.437 199 L N -0.788 120.325 121.223 -0.183 0.000 1.988 199 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 199 L C 2.169 178.997 176.870 -0.070 0.000 1.071 199 L CA 1.302 56.062 54.840 -0.133 0.000 0.744 199 L CB -0.711 41.284 42.059 -0.107 0.000 0.893 199 L HN 0.342 nan 8.230 nan 0.000 0.433 200 N N 0.512 119.181 118.700 -0.052 0.000 2.364 200 N HA -0.073 4.667 4.740 -0.000 0.000 0.183 200 N C 0.934 176.425 175.510 -0.033 0.000 1.022 200 N CA 0.841 53.872 53.050 -0.032 0.000 0.883 200 N CB -0.350 38.125 38.487 -0.020 0.000 0.965 200 N HN 0.279 nan 8.380 nan 0.000 0.438 201 A N 0.000 122.795 122.820 -0.042 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.017 52.037 -0.034 0.000 0.836 201 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486