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 3dho_1_F DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIR 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 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 G N 1.304 110.171 108.800 0.111 0.000 2.728 2 G HA2 -0.005 3.955 3.960 0.000 0.000 0.294 2 G HA3 -0.005 3.955 3.960 0.000 0.000 0.294 2 G C -2.613 172.414 174.900 0.211 0.000 1.342 2 G CA -0.504 44.691 45.100 0.158 0.000 0.866 2 G HN 0.423 nan 8.290 nan 0.000 0.534 3 P HA 0.320 nan 4.420 nan 0.000 0.276 3 P C -0.422 177.074 177.300 0.326 0.000 1.252 3 P CA -0.761 62.518 63.100 0.298 0.000 0.802 3 P CB 0.675 32.596 31.700 0.367 0.000 1.035 4 N N 2.148 120.984 118.700 0.226 0.000 2.452 4 N HA 0.031 4.771 4.740 0.000 0.000 0.266 4 N C -1.340 174.223 175.510 0.088 0.000 1.175 4 N CA -1.655 51.474 53.050 0.133 0.000 0.945 4 N CB 0.458 39.001 38.487 0.093 0.000 1.063 4 N HN 0.225 nan 8.380 nan 0.000 0.472 5 P HA -0.090 nan 4.420 nan 0.000 0.228 5 P C 0.909 178.012 177.300 -0.327 0.000 1.151 5 P CA 0.885 63.508 63.100 -0.795 0.000 0.770 5 P CB 0.287 31.172 31.700 -1.359 0.000 0.786 6 M N -0.839 118.687 119.600 -0.123 0.000 2.561 6 M HA 0.098 4.578 4.480 0.000 0.000 0.238 6 M C 0.972 177.296 176.300 0.041 0.000 1.131 6 M CA 0.047 55.320 55.300 -0.046 0.000 1.046 6 M CB -0.815 31.759 32.600 -0.042 0.000 1.532 6 M HN -0.085 nan 8.290 nan 0.000 0.497 7 K N 1.188 121.661 120.400 0.122 0.000 2.316 7 K HA 0.215 4.535 4.320 0.000 0.000 0.289 7 K C 0.941 177.587 176.600 0.076 0.000 1.070 7 K CA -0.119 56.233 56.287 0.109 0.000 0.928 7 K CB 0.986 33.557 32.500 0.118 0.000 1.039 7 K HN 0.094 nan 8.250 nan 0.000 0.480 8 M N 2.994 122.579 119.600 -0.026 0.000 2.080 8 M HA -0.182 4.298 4.480 0.000 0.000 0.260 8 M C -0.125 175.865 176.300 -0.517 0.000 1.068 8 M CA 1.782 56.929 55.300 -0.255 0.000 1.109 8 M CB -0.016 32.381 32.600 -0.339 0.000 1.342 8 M HN 0.515 nan 8.290 nan 0.000 0.405 9 Y N -0.467 119.809 120.300 -0.039 0.000 2.842 9 Y HA 0.252 4.802 4.550 0.000 0.000 0.334 9 Y C -1.684 174.129 175.900 -0.145 0.000 1.019 9 Y CA -2.174 55.866 58.100 -0.100 0.000 1.258 9 Y CB -0.006 38.424 38.460 -0.051 0.000 1.106 9 Y HN 0.095 nan 8.280 nan 0.000 0.545 10 P HA -0.030 nan 4.420 nan 0.000 0.229 10 P C 0.064 177.291 177.300 -0.122 0.000 1.160 10 P CA 1.053 64.023 63.100 -0.218 0.000 0.777 10 P CB 0.866 32.181 31.700 -0.641 0.000 0.814 11 I N 1.126 121.628 120.570 -0.113 0.000 2.330 11 I HA 0.198 4.368 4.170 0.000 0.000 0.289 11 I C 0.618 176.718 176.117 -0.029 0.000 1.001 11 I CA -1.014 60.242 61.300 -0.072 0.000 1.193 11 I CB 1.037 38.978 38.000 -0.099 0.000 1.345 11 I HN -0.270 nan 8.210 nan 0.000 0.461 12 E N 4.434 124.623 120.200 -0.020 0.000 2.413 12 E HA 0.098 4.448 4.350 0.000 0.000 0.263 12 E C 1.216 177.801 176.600 -0.025 0.000 1.015 12 E CA 0.929 57.321 56.400 -0.013 0.000 0.916 12 E CB 0.871 30.567 29.700 -0.007 0.000 0.947 12 E HN 0.933 nan 8.360 nan 0.000 0.440 13 G N 3.617 112.397 108.800 -0.034 0.000 2.328 13 G HA2 -0.326 3.634 3.960 0.000 0.000 0.256 13 G HA3 -0.326 3.634 3.960 0.000 0.000 0.256 13 G C 0.548 175.412 174.900 -0.059 0.000 1.014 13 G CA 0.472 45.544 45.100 -0.045 0.000 0.620 13 G HN 0.545 nan 8.290 nan 0.000 0.530 14 N N 0.364 119.035 118.700 -0.048 0.000 2.408 14 N HA 0.422 5.162 4.740 0.000 0.000 0.257 14 N C 0.627 176.105 175.510 -0.053 0.000 1.064 14 N CA -0.047 52.977 53.050 -0.043 0.000 0.952 14 N CB 1.247 39.716 38.487 -0.031 0.000 1.093 14 N HN 0.200 nan 8.380 nan 0.000 0.490 15 K N 1.284 121.621 120.400 -0.105 0.000 2.372 15 K HA 0.306 4.626 4.320 0.000 0.000 0.200 15 K C 0.768 177.382 176.600 0.023 0.000 1.022 15 K CA 0.042 56.180 56.287 -0.247 0.000 1.125 15 K CB 0.375 32.667 32.500 -0.348 0.000 0.855 15 K HN 0.370 nan 8.250 nan 0.000 0.524 16 S N -1.002 114.740 115.700 0.071 0.000 2.452 16 S HA 0.111 4.581 4.470 0.000 0.000 0.225 16 S C 0.320 174.980 174.600 0.101 0.000 1.057 16 S CA -0.168 58.079 58.200 0.078 0.000 0.949 16 S CB 0.402 63.606 63.200 0.008 0.000 0.836 16 S HN -0.045 nan 8.310 nan 0.000 0.518 17 V N 4.601 124.561 119.914 0.077 0.000 2.470 17 V HA 0.254 4.374 4.120 0.000 0.000 0.276 17 V C -0.010 176.098 176.094 0.024 0.000 1.040 17 V CA -0.068 62.255 62.300 0.039 0.000 1.008 17 V CB 0.318 32.092 31.823 -0.081 0.000 0.990 17 V HN 0.482 nan 8.190 nan 0.000 0.477 18 Q N 4.864 124.677 119.800 0.020 0.000 2.331 18 Q HA 0.517 4.857 4.340 0.000 0.000 0.272 18 Q C -1.329 174.675 176.000 0.005 0.000 1.062 18 Q CA -0.781 54.943 55.803 -0.132 0.000 0.806 18 Q CB 1.905 30.540 28.738 -0.172 0.000 1.312 18 Q HN 0.519 nan 8.270 nan 0.000 0.431 19 F N 2.580 122.488 119.950 -0.070 0.000 2.472 19 F HA 0.172 4.699 4.527 0.000 0.000 0.364 19 F C 1.431 177.182 175.800 -0.082 0.000 1.090 19 F CA -0.594 57.374 58.000 -0.054 0.000 1.188 19 F CB 0.795 39.733 39.000 -0.103 0.000 1.105 19 F HN 0.594 nan 8.300 nan 0.000 0.536 20 I N 3.032 123.685 120.570 0.139 0.000 2.315 20 I HA -0.248 3.922 4.170 0.000 0.000 0.248 20 I C 2.485 178.620 176.117 0.029 0.000 1.117 20 I CA 1.041 62.367 61.300 0.043 0.000 1.404 20 I CB -0.274 37.685 38.000 -0.068 0.000 1.071 20 I HN 0.638 nan 8.210 nan 0.000 0.419 21 K N 1.476 121.862 120.400 -0.023 0.000 2.001 21 K HA -0.188 4.132 4.320 0.000 0.000 0.214 21 K C -0.569 176.014 176.600 -0.028 0.000 1.050 21 K CA 2.033 58.289 56.287 -0.051 0.000 0.934 21 K CB -0.994 31.429 32.500 -0.129 0.000 0.718 21 K HN 0.182 nan 8.250 nan 0.000 0.443 22 P HA -0.143 nan 4.420 nan 0.000 0.223 22 P C 1.451 178.745 177.300 -0.009 0.000 1.151 22 P CA 1.051 64.142 63.100 -0.015 0.000 0.787 22 P CB -0.090 31.606 31.700 -0.007 0.000 0.788 23 I N -0.500 120.068 120.570 -0.004 0.000 2.315 23 I HA -0.109 4.061 4.170 0.000 0.000 0.248 23 I C 1.946 178.080 176.117 0.028 0.000 1.117 23 I CA 1.343 62.646 61.300 0.005 0.000 1.404 23 I CB -0.583 37.433 38.000 0.027 0.000 1.071 23 I HN -0.014 nan 8.210 nan 0.000 0.419 24 L N 0.021 121.264 121.223 0.034 0.000 2.872 24 L HA 0.142 4.482 4.340 0.000 0.000 0.245 24 L C 1.764 178.641 176.870 0.013 0.000 1.211 24 L CA -0.079 54.779 54.840 0.030 0.000 1.013 24 L CB -0.074 42.018 42.059 0.056 0.000 1.326 24 L HN 0.154 nan 8.230 nan 0.000 0.525 25 E N 0.559 120.762 120.200 0.005 0.000 2.110 25 E HA -0.192 4.158 4.350 0.000 0.000 0.193 25 E C 1.560 178.159 176.600 -0.002 0.000 0.988 25 E CA 0.879 57.278 56.400 -0.002 0.000 0.804 25 E CB 0.142 29.840 29.700 -0.004 0.000 0.745 25 E HN 0.376 nan 8.360 nan 0.000 0.458 26 K N 0.669 121.069 120.400 -0.001 0.000 2.113 26 K HA -0.112 4.208 4.320 0.000 0.000 0.208 26 K C 1.208 177.802 176.600 -0.010 0.000 1.047 26 K CA 0.758 57.042 56.287 -0.004 0.000 0.928 26 K CB -0.462 32.036 32.500 -0.003 0.000 0.716 26 K HN 0.196 nan 8.250 nan 0.000 0.446 27 L N 2.417 123.635 121.223 -0.008 0.000 2.397 27 L HA 0.082 4.422 4.340 0.000 0.000 0.271 27 L C 0.477 177.335 176.870 -0.021 0.000 1.148 27 L CA -0.267 54.564 54.840 -0.015 0.000 0.825 27 L CB 0.365 42.426 42.059 0.004 0.000 1.117 27 L HN 0.102 nan 8.230 nan 0.000 0.456 28 E N 2.101 122.269 120.200 -0.053 0.000 2.318 28 E HA 0.199 4.549 4.350 0.000 0.000 0.265 28 E C -0.123 176.427 176.600 -0.083 0.000 1.069 28 E CA -0.786 55.577 56.400 -0.063 0.000 0.893 28 E CB 0.400 30.052 29.700 -0.080 0.000 1.076 28 E HN 0.486 nan 8.360 nan 0.000 0.414 29 N N -0.556 118.123 118.700 -0.036 0.000 2.714 29 N HA -0.153 4.587 4.740 0.000 0.000 0.250 29 N C -1.511 174.083 175.510 0.141 0.000 1.117 29 N CA 0.689 53.752 53.050 0.022 0.000 0.719 29 N CB -0.953 37.517 38.487 -0.028 0.000 1.081 29 N HN 0.244 nan 8.380 nan 0.000 0.557 30 V N 0.081 120.049 119.914 0.091 0.000 2.577 30 V HA 0.449 4.569 4.120 0.000 0.000 0.303 30 V C -0.013 176.101 176.094 0.034 0.000 1.042 30 V CA -0.687 61.667 62.300 0.089 0.000 0.872 30 V CB 2.492 34.372 31.823 0.095 0.000 0.998 30 V HN 0.091 nan 8.190 nan 0.000 0.423 31 E N 3.509 123.719 120.200 0.016 0.000 2.199 31 E HA 0.723 5.073 4.350 0.000 0.000 0.265 31 E C -1.605 174.983 176.600 -0.021 0.000 0.882 31 E CA -0.352 56.044 56.400 -0.006 0.000 0.759 31 E CB 2.058 31.752 29.700 -0.010 0.000 1.148 31 E HN 0.414 nan 8.360 nan 0.000 0.412 32 V N 3.724 123.618 119.914 -0.033 0.000 2.531 32 V HA 0.672 4.792 4.120 0.000 0.000 0.301 32 V C 0.612 176.652 176.094 -0.091 0.000 1.034 32 V CA -0.596 61.672 62.300 -0.054 0.000 0.865 32 V CB 1.922 33.726 31.823 -0.032 0.000 0.995 32 V HN 0.800 nan 8.190 nan 0.000 0.424 33 G N 2.694 111.423 108.800 -0.117 0.000 2.527 33 G HA2 0.416 4.376 3.960 0.000 0.000 0.248 33 G HA3 0.416 4.376 3.960 0.000 0.000 0.248 33 G C -0.218 174.539 174.900 -0.238 0.000 1.231 33 G CA -0.248 44.759 45.100 -0.154 0.000 0.838 33 G HN 0.730 nan 8.290 nan 0.000 0.570 34 E N -0.450 119.570 120.200 -0.299 0.000 2.415 34 E HA 0.232 4.582 4.350 0.000 0.000 0.262 34 E C -0.186 176.026 176.600 -0.646 0.000 1.038 34 E CA 0.498 56.576 56.400 -0.536 0.000 0.921 34 E CB 0.168 29.542 29.700 -0.543 0.000 0.950 34 E HN 0.583 nan 8.360 nan 0.000 0.438 35 Y N -1.354 118.434 120.300 -0.853 0.000 4.545 35 Y HA -0.334 4.216 4.550 0.000 0.000 0.306 35 Y C 0.633 176.336 175.900 -0.329 0.000 1.060 35 Y CA 0.887 58.423 58.100 -0.939 0.000 1.834 35 Y CB -1.539 36.367 38.460 -0.924 0.000 1.008 35 Y HN 0.323 nan 8.280 nan 0.000 0.436 36 S N 1.316 116.927 115.700 -0.148 0.000 2.537 36 S HA 0.325 4.795 4.470 0.000 0.000 0.286 36 S C -0.400 174.323 174.600 0.206 0.000 1.299 36 S CA 0.191 58.408 58.200 0.029 0.000 1.067 36 S CB 0.071 63.215 63.200 -0.094 0.000 0.864 36 S HN 0.334 nan 8.310 nan 0.000 0.494 37 Y N 1.508 121.886 120.300 0.130 0.000 2.570 37 Y HA 0.748 5.298 4.550 0.000 0.000 0.345 37 Y C -1.230 174.687 175.900 0.029 0.000 1.014 37 Y CA -1.707 56.488 58.100 0.159 0.000 1.063 37 Y CB 0.862 39.451 38.460 0.215 0.000 1.272 37 Y HN 0.530 nan 8.280 nan 0.000 0.477 38 Y N 2.151 122.363 120.300 -0.147 0.000 2.393 38 Y HA 0.458 5.008 4.550 0.000 0.000 0.341 38 Y C -1.321 174.605 175.900 0.043 0.000 0.988 38 Y CA -1.684 56.254 58.100 -0.270 0.000 1.078 38 Y CB 1.691 39.928 38.460 -0.372 0.000 1.203 38 Y HN 0.833 nan 8.280 nan 0.000 0.453 39 D N 3.987 124.099 120.400 -0.480 0.000 2.467 39 D HA 0.150 4.790 4.640 0.000 0.000 0.220 39 D C -0.495 175.370 176.300 -0.725 0.000 1.103 39 D CA 0.166 53.971 54.000 -0.326 0.000 0.886 39 D CB 0.817 41.591 40.800 -0.044 0.000 1.025 39 D HN 0.515 nan 8.370 nan 0.000 0.514 40 S N 3.278 118.626 115.700 -0.586 0.000 2.558 40 S HA -0.001 4.469 4.470 0.000 0.000 0.288 40 S C 1.285 175.780 174.600 -0.174 0.000 1.318 40 S CA -0.080 57.870 58.200 -0.416 0.000 1.056 40 S CB 0.913 64.113 63.200 -0.000 0.000 0.853 40 S HN 0.539 nan 8.310 nan 0.000 0.505 41 K N 2.604 122.980 120.400 -0.041 0.000 2.029 41 K HA 0.120 4.440 4.320 0.000 0.000 0.205 41 K C 0.518 177.137 176.600 0.031 0.000 1.042 41 K CA 0.869 57.166 56.287 0.016 0.000 0.949 41 K CB -0.059 32.487 32.500 0.076 0.000 0.740 41 K HN 0.649 nan 8.250 nan 0.000 0.442 42 N N -1.054 117.682 118.700 0.059 0.000 2.291 42 N HA 0.131 4.871 4.740 0.000 0.000 0.244 42 N C 0.108 175.652 175.510 0.055 0.000 1.216 42 N CA 0.725 53.804 53.050 0.049 0.000 0.879 42 N CB 1.790 40.307 38.487 0.049 0.000 1.167 42 N HN 0.475 nan 8.380 nan 0.000 0.515 43 G N 1.431 110.274 108.800 0.072 0.000 2.194 43 G HA2 -0.277 3.683 3.960 0.000 0.000 0.236 43 G HA3 -0.277 3.683 3.960 0.000 0.000 0.236 43 G C 0.105 175.088 174.900 0.139 0.000 0.987 43 G CA 0.111 45.263 45.100 0.086 0.000 0.635 43 G HN 0.447 nan 8.290 nan 0.000 0.520 44 E N 2.027 122.322 120.200 0.159 0.000 2.436 44 E HA 0.367 4.717 4.350 0.000 0.000 0.262 44 E C 0.447 177.214 176.600 0.278 0.000 1.063 44 E CA 0.772 57.281 56.400 0.182 0.000 0.944 44 E CB 0.174 29.968 29.700 0.157 0.000 0.950 44 E HN 0.748 nan 8.360 nan 0.000 0.444 45 T N -0.247 114.435 114.554 0.213 0.000 2.928 45 T HA 0.279 4.629 4.350 0.000 0.000 0.284 45 T C 0.653 175.446 174.700 0.155 0.000 1.008 45 T CA -0.815 61.426 62.100 0.234 0.000 1.057 45 T CB 0.554 69.522 68.868 0.167 0.000 1.018 45 T HN 0.425 nan 8.240 nan 0.000 0.493 46 F N 1.941 121.860 119.950 -0.051 0.000 2.333 46 F HA -0.073 4.454 4.527 0.000 0.000 0.300 46 F C 2.117 177.772 175.800 -0.242 0.000 1.083 46 F CA 1.386 59.171 58.000 -0.358 0.000 1.395 46 F CB -0.412 38.342 39.000 -0.412 0.000 1.056 46 F HN 0.799 nan 8.300 nan 0.000 0.529 47 D N -0.421 119.881 120.400 -0.164 0.000 2.221 47 D HA -0.217 4.423 4.640 0.000 0.000 0.204 47 D C 1.452 177.592 176.300 -0.267 0.000 0.982 47 D CA 0.876 54.749 54.000 -0.211 0.000 0.857 47 D CB -0.471 40.280 40.800 -0.080 0.000 0.934 47 D HN 0.244 nan 8.370 nan 0.000 0.475 48 K N 0.052 120.319 120.400 -0.222 0.000 2.362 48 K HA -0.031 4.289 4.320 0.000 0.000 0.200 48 K C 1.865 178.287 176.600 -0.296 0.000 1.046 48 K CA 0.551 56.720 56.287 -0.196 0.000 0.952 48 K CB -0.013 32.431 32.500 -0.094 0.000 0.753 48 K HN 0.292 nan 8.250 nan 0.000 0.466 49 Q N -0.116 119.376 119.800 -0.514 0.000 2.356 49 Q HA 0.214 4.554 4.340 0.000 0.000 0.205 49 Q C 0.486 176.117 176.000 -0.615 0.000 0.901 49 Q CA 0.149 55.590 55.803 -0.604 0.000 0.938 49 Q CB 0.549 28.735 28.738 -0.919 0.000 1.081 49 Q HN 0.283 nan 8.270 nan 0.000 0.517 50 I N 1.979 122.197 120.570 -0.587 0.000 2.307 50 I HA 0.220 4.390 4.170 0.000 0.000 0.289 50 I C -0.448 175.462 176.117 -0.345 0.000 1.021 50 I CA -0.247 60.792 61.300 -0.435 0.000 1.224 50 I CB 0.740 38.515 38.000 -0.375 0.000 1.376 50 I HN -0.170 nan 8.210 nan 0.000 0.470 51 L N 6.777 127.786 121.223 -0.357 0.000 2.334 51 L HA 0.431 4.771 4.340 0.000 0.000 0.276 51 L C -0.482 176.105 176.870 -0.472 0.000 1.014 51 L CA -0.946 53.566 54.840 -0.545 0.000 0.815 51 L CB 1.072 42.725 42.059 -0.677 0.000 1.268 51 L HN 0.587 nan 8.230 nan 0.000 0.428 52 Y N 0.179 120.316 120.300 -0.271 0.000 3.589 52 Y HA -0.290 4.260 4.550 0.000 0.000 0.218 52 Y C 0.450 175.895 175.900 -0.758 0.000 1.234 52 Y CA 0.261 57.996 58.100 -0.608 0.000 1.576 52 Y CB -2.159 36.084 38.460 -0.361 0.000 1.487 52 Y HN 0.591 nan 8.280 nan 0.000 0.616 53 H N 0.695 119.424 119.070 -0.568 0.000 2.685 53 H HA 0.359 4.915 4.556 0.000 0.000 0.286 53 H C -0.850 174.350 175.328 -0.213 0.000 1.102 53 H CA -0.847 54.993 56.048 -0.347 0.000 1.254 53 H CB 0.378 30.029 29.762 -0.185 0.000 1.397 53 H HN 0.126 nan 8.280 nan 0.000 0.473 54 Y N 5.596 125.922 120.300 0.044 0.000 2.328 54 Y HA 0.219 4.769 4.550 0.000 0.000 0.337 54 Y C -1.744 174.092 175.900 -0.106 0.000 0.966 54 Y CA -3.352 54.721 58.100 -0.045 0.000 1.136 54 Y CB 1.174 39.639 38.460 0.009 0.000 1.170 54 Y HN 0.626 nan 8.280 nan 0.000 0.470 55 P HA -0.222 nan 4.420 nan 0.000 0.217 55 P C 1.824 179.127 177.300 0.004 0.000 1.148 55 P CA 1.216 64.282 63.100 -0.057 0.000 0.828 55 P CB 0.415 32.081 31.700 -0.057 0.000 0.783 56 I N -0.897 119.695 120.570 0.037 0.000 2.264 56 I HA -0.197 3.973 4.170 0.000 0.000 0.248 56 I C 1.853 178.000 176.117 0.049 0.000 1.111 56 I CA 1.441 62.760 61.300 0.032 0.000 1.382 56 I CB -0.881 37.130 38.000 0.019 0.000 1.060 56 I HN -0.131 nan 8.210 nan 0.000 0.418 57 L N 0.033 121.307 121.223 0.085 0.000 2.478 57 L HA -0.062 4.278 4.340 0.000 0.000 0.223 57 L C 1.165 178.071 176.870 0.059 0.000 1.140 57 L CA 0.930 55.818 54.840 0.080 0.000 0.842 57 L CB -0.645 41.481 42.059 0.112 0.000 0.953 57 L HN 0.413 nan 8.230 nan 0.000 0.452 58 N N 0.478 119.207 118.700 0.049 0.000 2.753 58 N HA -0.172 4.568 4.740 0.000 0.000 0.251 58 N C -0.318 175.228 175.510 0.061 0.000 1.097 58 N CA 1.001 54.074 53.050 0.038 0.000 0.786 58 N CB -1.024 37.479 38.487 0.026 0.000 1.137 58 N HN 0.576 nan 8.380 nan 0.000 0.566 59 D N -0.411 120.048 120.400 0.099 0.000 2.302 59 D HA 0.408 5.048 4.640 0.000 0.000 0.248 59 D C 0.013 176.436 176.300 0.206 0.000 1.094 59 D CA 0.093 54.159 54.000 0.110 0.000 0.897 59 D CB 0.935 41.779 40.800 0.075 0.000 1.200 59 D HN 0.093 nan 8.370 nan 0.000 0.429 60 K N 0.545 121.011 120.400 0.110 0.000 2.207 60 K HA 0.514 4.834 4.320 0.000 0.000 0.255 60 K C -0.809 175.795 176.600 0.007 0.000 0.941 60 K CA -0.922 55.432 56.287 0.111 0.000 0.825 60 K CB 1.701 34.234 32.500 0.054 0.000 1.119 60 K HN 0.372 nan 8.250 nan 0.000 0.430 61 L N 1.999 123.219 121.223 -0.004 0.000 2.313 61 L HA 0.514 4.854 4.340 0.000 0.000 0.283 61 L C -1.096 175.758 176.870 -0.026 0.000 1.013 61 L CA -0.061 54.728 54.840 -0.085 0.000 0.816 61 L CB 1.001 42.948 42.059 -0.188 0.000 1.236 61 L HN 0.568 nan 8.230 nan 0.000 0.419 62 K N 5.676 126.051 120.400 -0.041 0.000 2.397 62 K HA 0.679 4.999 4.320 0.000 0.000 0.253 62 K C -1.688 174.879 176.600 -0.056 0.000 0.932 62 K CA -0.534 55.730 56.287 -0.039 0.000 0.795 62 K CB 1.327 33.804 32.500 -0.038 0.000 1.159 62 K HN 0.721 nan 8.250 nan 0.000 0.424 63 I N 3.145 123.680 120.570 -0.058 0.000 2.465 63 I HA 0.352 4.522 4.170 0.000 0.000 0.291 63 I C 0.755 176.806 176.117 -0.111 0.000 1.014 63 I CA -0.944 60.308 61.300 -0.081 0.000 1.093 63 I CB 2.071 40.036 38.000 -0.059 0.000 1.267 63 I HN 0.816 nan 8.210 nan 0.000 0.431 64 G N 4.800 113.506 108.800 -0.157 0.000 2.489 64 G HA2 0.348 4.308 3.960 0.000 0.000 0.271 64 G HA3 0.348 4.308 3.960 0.000 0.000 0.271 64 G C -0.327 174.456 174.900 -0.195 0.000 1.427 64 G CA -0.521 44.457 45.100 -0.204 0.000 1.057 64 G HN 0.538 nan 8.290 nan 0.000 0.532 65 K N -1.489 118.779 120.400 -0.219 0.000 2.087 65 K HA 0.442 4.762 4.320 0.000 0.000 0.255 65 K C -0.604 175.948 176.600 -0.080 0.000 0.988 65 K CA -0.571 55.592 56.287 -0.207 0.000 0.915 65 K CB 0.883 33.303 32.500 -0.134 0.000 1.043 65 K HN 0.269 nan 8.250 nan 0.000 0.457 66 F N -1.109 118.874 119.950 0.055 0.000 3.093 66 F HA -0.276 4.251 4.527 0.000 0.000 0.287 66 F C -0.051 175.804 175.800 0.093 0.000 0.882 66 F CA -0.175 57.912 58.000 0.145 0.000 1.063 66 F CB -2.306 36.825 39.000 0.220 0.000 1.097 66 F HN 0.369 nan 8.300 nan 0.000 0.604 67 C N 0.492 119.858 119.300 0.111 0.000 2.466 67 C HA 0.619 5.079 4.460 0.000 0.000 0.379 67 C C 0.977 175.973 174.990 0.011 0.000 1.251 67 C CA -0.422 58.620 59.018 0.039 0.000 2.263 67 C CB 1.321 29.020 27.740 -0.069 0.000 2.511 67 C HN 0.433 nan 8.230 nan 0.000 0.573 68 S N 2.428 118.110 115.700 -0.030 0.000 2.566 68 S HA 0.542 5.012 4.470 0.000 0.000 0.324 68 S C -0.595 173.881 174.600 -0.207 0.000 1.081 68 S CA -0.204 57.806 58.200 -0.316 0.000 1.105 68 S CB 0.253 63.437 63.200 -0.027 0.000 0.981 68 S HN 0.521 nan 8.310 nan 0.000 0.464 69 I N 2.876 123.175 120.570 -0.451 0.000 2.355 69 I HA 0.412 4.582 4.170 0.000 0.000 0.288 69 I C 1.023 177.103 176.117 -0.061 0.000 0.999 69 I CA -0.593 60.605 61.300 -0.170 0.000 1.163 69 I CB 1.320 39.161 38.000 -0.266 0.000 1.316 69 I HN 0.654 nan 8.210 nan 0.000 0.454 70 G N 6.880 115.725 108.800 0.075 0.000 2.606 70 G HA2 0.350 4.310 3.960 0.000 0.000 0.252 70 G HA3 0.350 4.310 3.960 0.000 0.000 0.252 70 G C -2.585 172.376 174.900 0.100 0.000 1.206 70 G CA -1.064 44.090 45.100 0.090 0.000 0.861 70 G HN 0.318 nan 8.290 nan 0.000 0.561 71 P HA 0.122 nan 4.420 nan 0.000 0.265 71 P C 0.931 178.341 177.300 0.184 0.000 1.193 71 P CA 1.299 64.394 63.100 -0.010 0.000 0.765 71 P CB 0.937 32.617 31.700 -0.033 0.000 0.823 72 G N 1.349 110.353 108.800 0.340 0.000 2.179 72 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 72 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 72 G C 0.135 175.161 174.900 0.211 0.000 0.977 72 G CA -0.006 45.239 45.100 0.242 0.000 0.641 72 G HN 0.545 nan 8.290 nan 0.000 0.533 73 V N 2.298 122.389 119.914 0.296 0.000 2.694 73 V HA 0.441 4.561 4.120 0.000 0.000 0.306 73 V C 1.131 177.293 176.094 0.113 0.000 1.054 73 V CA 1.130 63.550 62.300 0.199 0.000 1.161 73 V CB 0.936 32.909 31.823 0.251 0.000 0.916 73 V HN 0.875 nan 8.190 nan 0.000 0.490 74 T N 3.418 117.986 114.554 0.024 0.000 2.863 74 T HA 0.768 5.118 4.350 0.000 0.000 0.285 74 T C -0.760 173.894 174.700 -0.077 0.000 1.009 74 T CA -0.686 61.368 62.100 -0.077 0.000 0.989 74 T CB 1.676 70.500 68.868 -0.073 0.000 1.004 74 T HN 0.324 nan 8.240 nan 0.000 0.455 75 I N 3.133 123.611 120.570 -0.153 0.000 2.382 75 I HA 0.342 4.512 4.170 0.000 0.000 0.286 75 I C -0.607 175.424 176.117 -0.144 0.000 1.002 75 I CA -1.162 60.060 61.300 -0.130 0.000 1.135 75 I CB 1.501 39.414 38.000 -0.144 0.000 1.288 75 I HN 0.495 nan 8.210 nan 0.000 0.448 76 I N 6.969 127.490 120.570 -0.081 0.000 2.297 76 I HA 0.304 4.474 4.170 0.000 0.000 0.291 76 I C 0.399 176.484 176.117 -0.054 0.000 1.033 76 I CA -0.350 60.942 61.300 -0.014 0.000 1.253 76 I CB 0.737 38.766 38.000 0.047 0.000 1.396 76 I HN 0.490 nan 8.210 nan 0.000 0.476 77 M N 4.653 124.201 119.600 -0.087 0.000 2.116 77 M HA 0.265 4.745 4.480 0.000 0.000 0.235 77 M C 1.322 177.593 176.300 -0.048 0.000 1.193 77 M CA -0.173 55.049 55.300 -0.131 0.000 0.959 77 M CB 0.062 32.490 32.600 -0.286 0.000 1.313 77 M HN 0.361 nan 8.290 nan 0.000 0.530 78 N N 0.323 118.998 118.700 -0.042 0.000 2.461 78 N HA 0.006 4.746 4.740 0.000 0.000 0.188 78 N C 1.310 176.806 175.510 -0.023 0.000 1.134 78 N CA 0.412 53.448 53.050 -0.022 0.000 0.878 78 N CB 0.044 38.534 38.487 0.005 0.000 0.972 78 N HN 0.801 nan 8.380 nan 0.000 0.456 79 G N 0.386 109.138 108.800 -0.080 0.000 2.625 79 G HA2 -0.051 3.909 3.960 0.000 0.000 0.214 79 G HA3 -0.051 3.909 3.960 0.000 0.000 0.214 79 G C 1.218 176.111 174.900 -0.013 0.000 1.132 79 G CA 0.602 45.672 45.100 -0.051 0.000 0.782 79 G HN 0.315 nan 8.290 nan 0.000 0.538 80 A N 0.121 122.789 122.820 -0.253 0.000 2.390 80 A HA 0.295 4.615 4.320 0.000 0.000 0.232 80 A C 0.554 178.065 177.584 -0.120 0.000 1.233 80 A CA -0.479 51.291 52.037 -0.445 0.000 0.907 80 A CB 0.083 18.370 19.000 -1.189 0.000 0.967 80 A HN 0.211 nan 8.150 nan 0.000 0.512 81 N N 2.048 120.719 118.700 -0.048 0.000 2.452 81 N HA 0.070 4.810 4.740 0.000 0.000 0.266 81 N C -0.349 175.221 175.510 0.100 0.000 1.209 81 N CA 0.518 53.584 53.050 0.027 0.000 0.929 81 N CB -0.024 38.469 38.487 0.011 0.000 1.063 81 N HN 0.470 nan 8.380 nan 0.000 0.472 82 H N 0.872 119.906 119.070 -0.061 0.000 2.547 82 H HA 0.144 4.700 4.556 0.000 0.000 0.362 82 H C 0.614 175.933 175.328 -0.015 0.000 1.181 82 H CA -0.541 55.483 56.048 -0.040 0.000 1.376 82 H CB 1.630 31.367 29.762 -0.043 0.000 1.488 82 H HN 0.315 nan 8.280 nan 0.000 0.583 83 R N 2.361 122.913 120.500 0.087 0.000 2.537 83 R HA 0.033 4.373 4.340 0.000 0.000 0.280 83 R C 0.589 176.940 176.300 0.085 0.000 1.058 83 R CA 0.098 56.238 56.100 0.066 0.000 1.057 83 R CB 0.346 30.675 30.300 0.050 0.000 0.973 83 R HN 0.751 nan 8.270 nan 0.000 0.438 84 M N 2.560 122.196 119.600 0.060 0.000 2.621 84 M HA 0.155 4.635 4.480 0.000 0.000 0.421 84 M C -0.231 176.090 176.300 0.035 0.000 1.180 84 M CA -0.423 54.908 55.300 0.051 0.000 0.875 84 M CB 0.794 33.418 32.600 0.040 0.000 1.572 84 M HN 0.507 nan 8.290 nan 0.000 0.541 85 D N 1.041 121.460 120.400 0.033 0.000 2.348 85 D HA 0.112 4.752 4.640 0.000 0.000 0.216 85 D C 0.898 177.212 176.300 0.023 0.000 0.970 85 D CA 1.304 55.318 54.000 0.023 0.000 0.889 85 D CB 0.332 41.143 40.800 0.019 0.000 0.912 85 D HN 0.529 nan 8.370 nan 0.000 0.524 86 G N 0.073 108.894 108.800 0.036 0.000 3.321 86 G HA2 0.257 4.217 3.960 0.000 0.000 0.169 86 G HA3 0.257 4.217 3.960 0.000 0.000 0.169 86 G C -1.043 173.894 174.900 0.062 0.000 1.153 86 G CA -0.082 45.041 45.100 0.038 0.000 1.007 86 G HN 0.182 nan 8.290 nan 0.000 0.668 87 S N 0.198 115.953 115.700 0.093 0.000 2.549 87 S HA 0.322 4.792 4.470 0.000 0.000 0.283 87 S C 1.698 176.390 174.600 0.154 0.000 1.320 87 S CA 0.793 59.073 58.200 0.133 0.000 1.058 87 S CB 0.810 64.139 63.200 0.216 0.000 0.882 87 S HN 1.038 nan 8.310 nan 0.000 0.498 88 T N 2.756 117.395 114.554 0.141 0.000 3.148 88 T HA 0.058 4.408 4.350 0.000 0.000 0.253 88 T C 0.470 175.321 174.700 0.253 0.000 1.134 88 T CA 0.030 62.240 62.100 0.183 0.000 1.051 88 T CB -0.503 68.428 68.868 0.106 0.000 0.959 88 T HN 0.650 nan 8.240 nan 0.000 0.525 89 Y N 4.496 124.799 120.300 0.004 0.000 2.496 89 Y HA 0.282 4.832 4.550 0.000 0.000 0.334 89 Y C -2.066 173.712 175.900 -0.203 0.000 1.080 89 Y CA -2.586 55.406 58.100 -0.179 0.000 1.355 89 Y CB 0.977 39.104 38.460 -0.554 0.000 1.193 89 Y HN 0.064 nan 8.280 nan 0.000 0.523 90 P HA 0.048 nan 4.420 nan 0.000 0.225 90 P C 0.239 177.443 177.300 -0.160 0.000 1.813 90 P CA 0.150 63.057 63.100 -0.322 0.000 1.013 90 P CB -0.591 30.860 31.700 -0.414 0.000 1.961 91 F N 1.962 121.942 119.950 0.051 0.000 2.085 91 F HA -0.329 4.198 4.527 0.000 0.000 0.299 91 F C 2.473 178.569 175.800 0.493 0.000 1.096 91 F CA 2.187 60.347 58.000 0.267 0.000 1.227 91 F CB -1.390 37.463 39.000 -0.244 0.000 0.983 91 F HN 0.240 nan 8.300 nan 0.000 0.482 92 N N 1.447 120.409 118.700 0.436 0.000 2.205 92 N HA -0.215 4.525 4.740 0.000 0.000 0.186 92 N C 1.787 177.394 175.510 0.160 0.000 1.015 92 N CA 1.443 54.681 53.050 0.314 0.000 0.862 92 N CB -0.965 37.630 38.487 0.180 0.000 0.986 92 N HN 0.383 nan 8.380 nan 0.000 0.429 93 L N 0.006 121.209 121.223 -0.033 0.000 2.129 93 L HA -0.059 4.281 4.340 0.000 0.000 0.212 93 L C 1.497 178.143 176.870 -0.374 0.000 1.087 93 L CA 1.552 56.186 54.840 -0.342 0.000 0.757 93 L CB -0.650 40.983 42.059 -0.711 0.000 0.896 93 L HN 0.061 nan 8.230 nan 0.000 0.434 94 F N -0.541 119.506 119.950 0.162 0.000 2.776 94 F HA 0.371 4.898 4.527 0.000 0.000 0.300 94 F C 1.885 177.718 175.800 0.056 0.000 1.116 94 F CA 0.385 58.455 58.000 0.117 0.000 1.375 94 F CB -0.785 38.320 39.000 0.176 0.000 1.109 94 F HN 0.247 nan 8.300 nan 0.000 0.585 95 G N 1.028 109.964 108.800 0.226 0.000 2.582 95 G HA2 -0.395 3.565 3.960 0.000 0.000 0.288 95 G HA3 -0.395 3.565 3.960 0.000 0.000 0.288 95 G C 0.539 175.482 174.900 0.072 0.000 1.247 95 G CA 0.188 45.370 45.100 0.135 0.000 0.972 95 G HN 0.384 nan 8.290 nan 0.000 0.557 96 N N 0.441 119.141 118.700 -0.000 0.000 2.725 96 N HA -0.210 4.530 4.740 0.000 0.000 0.249 96 N C 1.550 177.012 175.510 -0.079 0.000 1.103 96 N CA 2.609 55.611 53.050 -0.079 0.000 0.707 96 N CB -1.338 37.045 38.487 -0.173 0.000 1.043 96 N HN 2.510 nan 8.380 nan 0.000 0.553 97 G N -1.475 107.346 108.800 0.036 0.000 2.284 97 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 97 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 97 G C 0.451 175.542 174.900 0.318 0.000 1.009 97 G CA 0.279 45.450 45.100 0.119 0.000 0.625 97 G HN 0.276 nan 8.290 nan 0.000 0.501 98 W N 2.862 124.269 121.300 0.178 0.000 2.937 98 W HA 0.243 4.904 4.660 0.000 0.000 0.245 98 W C 2.261 178.903 176.519 0.206 0.000 1.306 98 W CA 0.842 58.370 57.345 0.305 0.000 1.470 98 W CB -0.235 29.479 29.460 0.424 0.000 1.132 98 W HN 0.666 nan 8.180 nan 0.000 0.675 99 E N 1.827 122.204 120.200 0.296 0.000 2.267 99 E HA -0.243 4.107 4.350 0.000 0.000 0.197 99 E C 1.501 178.133 176.600 0.053 0.000 0.998 99 E CA 1.546 58.038 56.400 0.153 0.000 0.830 99 E CB -0.741 29.010 29.700 0.084 0.000 0.751 99 E HN 0.435 nan 8.360 nan 0.000 0.491 100 K N 0.518 120.885 120.400 -0.055 0.000 2.439 100 K HA -0.095 4.225 4.320 0.000 0.000 0.197 100 K C 0.730 177.180 176.600 -0.249 0.000 1.041 100 K CA 0.807 56.979 56.287 -0.192 0.000 0.970 100 K CB -0.272 32.060 32.500 -0.280 0.000 0.773 100 K HN 0.167 nan 8.250 nan 0.000 0.479 101 H N 2.244 121.352 119.070 0.064 0.000 2.660 101 H HA 0.101 4.657 4.556 0.000 0.000 0.310 101 H C 0.595 175.949 175.328 0.042 0.000 1.080 101 H CA -0.135 55.929 56.048 0.027 0.000 1.145 101 H CB -0.201 29.552 29.762 -0.016 0.000 1.432 101 H HN 0.321 nan 8.280 nan 0.000 0.542 102 M N 1.459 121.112 119.600 0.088 0.000 2.239 102 M HA 0.285 4.765 4.480 0.000 0.000 0.348 102 M C -2.660 173.668 176.300 0.046 0.000 1.239 102 M CA -1.487 53.847 55.300 0.057 0.000 1.114 102 M CB 0.484 33.096 32.600 0.020 0.000 1.641 102 M HN -0.110 nan 8.290 nan 0.000 0.453 103 P HA 0.302 nan 4.420 nan 0.000 0.275 103 P C -1.010 176.300 177.300 0.017 0.000 1.228 103 P CA -0.202 62.914 63.100 0.028 0.000 0.786 103 P CB 0.697 32.408 31.700 0.019 0.000 0.927 104 K N 1.297 121.708 120.400 0.017 0.000 2.258 104 K HA 0.159 4.479 4.320 0.000 0.000 0.264 104 K C 1.695 178.303 176.600 0.013 0.000 1.007 104 K CA -0.435 55.860 56.287 0.012 0.000 0.941 104 K CB 0.241 32.748 32.500 0.012 0.000 0.966 104 K HN 0.356 nan 8.250 nan 0.000 0.480 105 L N 1.564 122.794 121.223 0.012 0.000 2.051 105 L HA -0.285 4.055 4.340 0.000 0.000 0.214 105 L C 1.684 178.564 176.870 0.017 0.000 1.076 105 L CA 1.604 56.453 54.840 0.016 0.000 0.758 105 L CB -0.579 41.489 42.059 0.015 0.000 0.890 105 L HN 0.812 nan 8.230 nan 0.000 0.433 106 D N -1.137 119.271 120.400 0.014 0.000 2.378 106 D HA -0.173 4.467 4.640 0.000 0.000 0.227 106 D C 1.658 177.966 176.300 0.014 0.000 1.012 106 D CA 0.727 54.735 54.000 0.013 0.000 0.905 106 D CB -0.115 40.692 40.800 0.010 0.000 0.895 106 D HN 0.403 nan 8.370 nan 0.000 0.532 107 Q N -0.558 119.252 119.800 0.017 0.000 2.282 107 Q HA 0.307 4.647 4.340 0.000 0.000 0.206 107 Q C 0.318 176.331 176.000 0.022 0.000 0.878 107 Q CA 0.058 55.872 55.803 0.019 0.000 0.944 107 Q CB 0.750 29.501 28.738 0.022 0.000 1.100 107 Q HN 0.296 nan 8.270 nan 0.000 0.509 108 L N 2.540 123.776 121.223 0.021 0.000 2.784 108 L HA 0.357 4.697 4.340 0.000 0.000 0.241 108 L C -2.251 174.632 176.870 0.022 0.000 1.352 108 L CA -1.668 53.186 54.840 0.023 0.000 0.911 108 L CB 0.331 42.406 42.059 0.026 0.000 1.227 108 L HN -0.103 nan 8.230 nan 0.000 0.501 109 P HA 0.057 nan 4.420 nan 0.000 0.268 109 P C -0.007 177.302 177.300 0.014 0.000 1.204 109 P CA -0.039 63.070 63.100 0.015 0.000 0.768 109 P CB 1.143 32.850 31.700 0.012 0.000 0.842 110 I N 3.495 124.074 120.570 0.014 0.000 2.696 110 I HA 0.035 4.205 4.170 0.000 0.000 0.284 110 I C 1.779 177.898 176.117 0.003 0.000 1.129 110 I CA 0.047 61.354 61.300 0.011 0.000 1.410 110 I CB 0.307 38.317 38.000 0.016 0.000 1.399 110 I HN 0.408 nan 8.210 nan 0.000 0.579 111 K N 3.163 123.561 120.400 -0.004 0.000 2.432 111 K HA 0.176 4.496 4.320 0.000 0.000 0.196 111 K C 0.831 177.425 176.600 -0.011 0.000 1.038 111 K CA 0.437 56.718 56.287 -0.010 0.000 0.986 111 K CB 0.162 32.652 32.500 -0.017 0.000 0.782 111 K HN 0.940 nan 8.250 nan 0.000 0.485 112 G N 1.151 109.946 108.800 -0.008 0.000 2.353 112 G HA2 -0.126 3.834 3.960 0.000 0.000 0.615 112 G HA3 -0.126 3.834 3.960 0.000 0.000 0.615 112 G C -1.767 173.124 174.900 -0.015 0.000 1.280 112 G CA -0.995 44.099 45.100 -0.009 0.000 1.000 112 G HN 0.011 nan 8.290 nan 0.000 0.516 113 D N 0.111 120.502 120.400 -0.015 0.000 2.344 113 D HA 0.556 5.196 4.640 0.000 0.000 0.244 113 D C 0.367 176.640 176.300 -0.045 0.000 1.134 113 D CA 0.461 54.447 54.000 -0.025 0.000 0.930 113 D CB 1.087 41.878 40.800 -0.014 0.000 1.175 113 D HN 0.367 nan 8.370 nan 0.000 0.437 114 T N 1.368 115.882 114.554 -0.068 0.000 2.749 114 T HA 0.504 4.854 4.350 0.000 0.000 0.287 114 T C 0.214 174.873 174.700 -0.068 0.000 0.970 114 T CA -0.444 61.610 62.100 -0.076 0.000 0.980 114 T CB 0.270 69.073 68.868 -0.108 0.000 0.924 114 T HN 0.139 nan 8.240 nan 0.000 0.456 115 I N 4.839 125.373 120.570 -0.061 0.000 2.448 115 I HA 0.426 4.596 4.170 0.000 0.000 0.281 115 I C -0.502 175.569 176.117 -0.075 0.000 1.027 115 I CA -0.661 60.602 61.300 -0.062 0.000 1.111 115 I CB 1.361 39.331 38.000 -0.051 0.000 1.236 115 I HN 0.455 nan 8.210 nan 0.000 0.452 116 I N 4.950 125.468 120.570 -0.086 0.000 2.359 116 I HA 0.405 4.575 4.170 0.000 0.000 0.294 116 I C 1.185 177.215 176.117 -0.145 0.000 0.987 116 I CA -0.172 61.065 61.300 -0.106 0.000 1.225 116 I CB 1.647 39.592 38.000 -0.092 0.000 1.366 116 I HN 0.603 nan 8.210 nan 0.000 0.466 117 G N 5.536 114.225 108.800 -0.186 0.000 2.486 117 G HA2 0.128 4.088 3.960 0.000 0.000 0.272 117 G HA3 0.128 4.088 3.960 0.000 0.000 0.272 117 G C -0.076 174.586 174.900 -0.395 0.000 1.426 117 G CA -0.549 44.383 45.100 -0.280 0.000 1.058 117 G HN 0.633 nan 8.290 nan 0.000 0.531 118 N N -0.047 118.242 118.700 -0.685 0.000 2.492 118 N HA 0.234 4.974 4.740 0.000 0.000 0.289 118 N C -0.413 174.627 175.510 -0.784 0.000 1.133 118 N CA -0.231 52.276 53.050 -0.905 0.000 0.961 118 N CB 1.525 38.852 38.487 -1.933 0.000 1.186 118 N HN 0.529 nan 8.380 nan 0.000 0.493 119 D N -0.083 120.083 120.400 -0.389 0.000 2.772 119 D HA -0.157 4.483 4.640 0.000 0.000 0.233 119 D C -1.258 174.994 176.300 -0.080 0.000 1.143 119 D CA 0.531 54.478 54.000 -0.088 0.000 0.700 119 D CB -0.895 39.899 40.800 -0.010 0.000 1.076 119 D HN 0.154 nan 8.370 nan 0.000 0.430 120 V N 0.978 120.837 119.914 -0.091 0.000 2.427 120 V HA 0.458 4.578 4.120 0.000 0.000 0.286 120 V C 0.219 176.376 176.094 0.105 0.000 1.034 120 V CA -0.721 61.551 62.300 -0.047 0.000 0.893 120 V CB 1.446 33.201 31.823 -0.114 0.000 0.982 120 V HN 0.318 nan 8.190 nan 0.000 0.452 121 W N 7.259 128.521 121.300 -0.064 0.000 2.329 121 W HA 0.676 5.336 4.660 0.000 0.000 0.312 121 W C -0.918 175.567 176.519 -0.055 0.000 1.054 121 W CA -1.737 55.582 57.345 -0.043 0.000 1.245 121 W CB 0.791 30.253 29.460 0.002 0.000 1.255 121 W HN 0.396 nan 8.180 nan 0.000 0.436 122 I N 7.208 127.796 120.570 0.029 0.000 2.355 122 I HA 0.382 4.552 4.170 0.000 0.000 0.288 122 I C 1.185 177.191 176.117 -0.184 0.000 0.999 122 I CA -0.841 60.368 61.300 -0.152 0.000 1.163 122 I CB 0.931 38.898 38.000 -0.054 0.000 1.316 122 I HN 0.586 nan 8.210 nan 0.000 0.454 123 G N 4.655 113.224 108.800 -0.384 0.000 2.634 123 G HA2 0.127 4.087 3.960 0.000 0.000 0.255 123 G HA3 0.127 4.087 3.960 0.000 0.000 0.255 123 G C -0.171 174.701 174.900 -0.047 0.000 1.205 123 G CA -0.553 44.395 45.100 -0.254 0.000 0.884 123 G HN 0.672 nan 8.290 nan 0.000 0.549 124 K N 0.219 120.632 120.400 0.022 0.000 2.550 124 K HA -0.040 4.280 4.320 0.000 0.000 0.280 124 K C 0.006 176.625 176.600 0.031 0.000 0.987 124 K CA 0.673 56.990 56.287 0.051 0.000 1.048 124 K CB 0.124 32.657 32.500 0.055 0.000 0.879 124 K HN 0.535 nan 8.250 nan 0.000 0.491 125 D N 0.731 121.168 120.400 0.062 0.000 3.059 125 D HA -0.174 4.466 4.640 0.000 0.000 0.220 125 D C -0.362 175.952 176.300 0.023 0.000 1.169 125 D CA 0.758 54.788 54.000 0.050 0.000 0.902 125 D CB -1.281 39.540 40.800 0.035 0.000 1.116 125 D HN 0.239 nan 8.370 nan 0.000 0.417 126 V N 0.606 120.527 119.914 0.011 0.000 2.763 126 V HA 0.081 4.201 4.120 0.000 0.000 0.306 126 V C 1.010 177.105 176.094 0.001 0.000 1.059 126 V CA -0.073 62.218 62.300 -0.013 0.000 1.138 126 V CB 1.703 33.502 31.823 -0.041 0.000 0.940 126 V HN -0.042 nan 8.190 nan 0.000 0.489 127 V N 5.924 125.831 119.914 -0.012 0.000 2.398 127 V HA 0.407 4.527 4.120 0.000 0.000 0.286 127 V C -0.067 176.013 176.094 -0.024 0.000 1.026 127 V CA -0.594 61.699 62.300 -0.013 0.000 0.868 127 V CB 1.603 33.421 31.823 -0.009 0.000 0.982 127 V HN 0.546 nan 8.190 nan 0.000 0.443 128 I N 5.910 126.463 120.570 -0.027 0.000 2.307 128 I HA 0.361 4.531 4.170 0.000 0.000 0.289 128 I C 0.260 176.353 176.117 -0.040 0.000 1.021 128 I CA -0.363 60.914 61.300 -0.037 0.000 1.224 128 I CB 1.261 39.237 38.000 -0.041 0.000 1.376 128 I HN 0.462 nan 8.210 nan 0.000 0.470 129 M N 7.742 127.320 119.600 -0.037 0.000 2.202 129 M HA 0.352 4.832 4.480 0.000 0.000 0.316 129 M C -2.114 174.160 176.300 -0.043 0.000 1.138 129 M CA -2.293 52.987 55.300 -0.034 0.000 1.151 129 M CB -0.338 32.243 32.600 -0.030 0.000 1.422 129 M HN 0.126 nan 8.290 nan 0.000 0.471 130 P HA 0.156 nan 4.420 nan 0.000 0.266 130 P C 0.677 177.951 177.300 -0.043 0.000 1.195 130 P CA 0.860 63.931 63.100 -0.049 0.000 0.768 130 P CB 0.356 32.032 31.700 -0.040 0.000 0.838 131 G N 0.662 109.434 108.800 -0.047 0.000 2.179 131 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 131 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 131 G C 0.133 175.011 174.900 -0.038 0.000 0.977 131 G CA -0.161 44.917 45.100 -0.037 0.000 0.641 131 G HN 0.542 nan 8.290 nan 0.000 0.533 132 V N 2.030 121.917 119.914 -0.045 0.000 2.614 132 V HA 0.437 4.557 4.120 0.000 0.000 0.291 132 V C 0.253 176.319 176.094 -0.047 0.000 1.049 132 V CA -0.125 62.148 62.300 -0.044 0.000 1.038 132 V CB 1.479 33.274 31.823 -0.047 0.000 0.980 132 V HN 0.242 nan 8.190 nan 0.000 0.481 133 K N 6.044 126.418 120.400 -0.043 0.000 2.235 133 K HA 0.612 4.932 4.320 0.000 0.000 0.266 133 K C -0.848 175.720 176.600 -0.053 0.000 0.980 133 K CA -0.328 55.931 56.287 -0.047 0.000 0.849 133 K CB 2.133 34.611 32.500 -0.036 0.000 1.098 133 K HN 0.477 nan 8.250 nan 0.000 0.445 134 I N 1.677 122.206 120.570 -0.068 0.000 2.410 134 I HA 0.231 4.401 4.170 0.000 0.000 0.286 134 I C 0.853 176.909 176.117 -0.101 0.000 1.009 134 I CA -0.847 60.405 61.300 -0.080 0.000 1.111 134 I CB 1.939 39.885 38.000 -0.089 0.000 1.262 134 I HN 0.591 nan 8.210 nan 0.000 0.443 135 G N 4.289 113.035 108.800 -0.090 0.000 2.664 135 G HA2 0.078 4.038 3.960 0.000 0.000 0.242 135 G HA3 0.078 4.038 3.960 0.000 0.000 0.242 135 G C -0.189 174.593 174.900 -0.197 0.000 1.225 135 G CA -0.461 44.578 45.100 -0.102 0.000 0.849 135 G HN 0.569 nan 8.290 nan 0.000 0.581 136 D N -0.239 120.018 120.400 -0.238 0.000 2.506 136 D HA 0.266 4.906 4.640 0.000 0.000 0.234 136 D C 1.504 177.401 176.300 -0.672 0.000 1.143 136 D CA 1.694 55.421 54.000 -0.455 0.000 0.871 136 D CB 0.781 41.356 40.800 -0.375 0.000 1.190 136 D HN 0.880 nan 8.370 nan 0.000 0.459 137 G N 0.727 109.065 108.800 -0.770 0.000 2.189 137 G HA2 -0.241 3.719 3.960 0.000 0.000 0.267 137 G HA3 -0.241 3.719 3.960 0.000 0.000 0.267 137 G C 0.572 175.173 174.900 -0.498 0.000 0.975 137 G CA 0.547 45.048 45.100 -0.998 0.000 0.644 137 G HN 0.884 nan 8.290 nan 0.000 0.537 138 A N -0.485 122.144 122.820 -0.318 0.000 2.406 138 A HA 0.659 4.979 4.320 0.000 0.000 0.243 138 A C 0.379 177.920 177.584 -0.072 0.000 1.082 138 A CA 0.457 52.406 52.037 -0.148 0.000 0.786 138 A CB 0.345 19.270 19.000 -0.126 0.000 1.029 138 A HN 0.870 nan 8.150 nan 0.000 0.495 139 I N 1.344 121.874 120.570 -0.066 0.000 2.436 139 I HA 0.339 4.509 4.170 0.000 0.000 0.289 139 I C -0.905 175.084 176.117 -0.212 0.000 1.010 139 I CA -0.652 60.584 61.300 -0.107 0.000 1.098 139 I CB 2.092 40.065 38.000 -0.045 0.000 1.266 139 I HN 0.280 nan 8.210 nan 0.000 0.434 140 V N 5.714 125.445 119.914 -0.306 0.000 2.357 140 V HA 0.506 4.626 4.120 0.000 0.000 0.284 140 V C 0.602 176.462 176.094 -0.391 0.000 1.018 140 V CA -0.767 61.368 62.300 -0.276 0.000 0.841 140 V CB 1.392 33.100 31.823 -0.192 0.000 0.991 140 V HN 0.845 nan 8.190 nan 0.000 0.437 141 A N 4.263 126.900 122.820 -0.304 0.000 2.498 141 A HA 0.612 4.932 4.320 0.000 0.000 0.239 141 A C 0.987 178.434 177.584 -0.229 0.000 1.068 141 A CA 0.415 52.276 52.037 -0.293 0.000 0.766 141 A CB 0.127 19.018 19.000 -0.182 0.000 1.003 141 A HN 1.549 nan 8.150 nan 0.000 0.497 142 A N 2.657 125.353 122.820 -0.207 0.000 2.587 142 A HA 0.288 4.608 4.320 0.000 0.000 0.233 142 A C 1.092 178.630 177.584 -0.077 0.000 1.049 142 A CA 0.677 52.646 52.037 -0.114 0.000 0.754 142 A CB -0.360 18.604 19.000 -0.060 0.000 0.977 142 A HN 1.400 nan 8.150 nan 0.000 0.509 143 N N -0.489 118.182 118.700 -0.049 0.000 2.863 143 N HA -0.158 4.582 4.740 0.000 0.000 0.245 143 N C 0.009 175.494 175.510 -0.041 0.000 1.001 143 N CA 1.239 54.269 53.050 -0.033 0.000 0.901 143 N CB -1.691 36.782 38.487 -0.024 0.000 1.124 143 N HN 0.646 nan 8.380 nan 0.000 0.582 144 S N 0.474 116.138 115.700 -0.060 0.000 2.579 144 S HA 0.356 4.826 4.470 0.000 0.000 0.275 144 S C 0.678 175.251 174.600 -0.045 0.000 1.345 144 S CA -0.316 57.848 58.200 -0.060 0.000 1.031 144 S CB 2.183 65.333 63.200 -0.082 0.000 0.892 144 S HN 0.125 nan 8.310 nan 0.000 0.529 145 V N 3.323 123.213 119.914 -0.040 0.000 2.349 145 V HA 0.269 4.389 4.120 0.000 0.000 0.284 145 V C -0.485 175.587 176.094 -0.037 0.000 1.014 145 V CA -0.645 61.635 62.300 -0.033 0.000 0.826 145 V CB 1.368 33.176 31.823 -0.026 0.000 1.009 145 V HN 0.667 nan 8.190 nan 0.000 0.431 146 V N 6.395 126.285 119.914 -0.040 0.000 2.348 146 V HA 0.203 4.323 4.120 0.000 0.000 0.270 146 V C 0.886 176.958 176.094 -0.038 0.000 1.037 146 V CA 0.111 62.385 62.300 -0.043 0.000 0.872 146 V CB 1.312 33.104 31.823 -0.051 0.000 1.002 146 V HN 0.781 nan 8.190 nan 0.000 0.464 147 V N 2.137 122.030 119.914 -0.034 0.000 3.570 147 V HA 0.341 4.461 4.120 0.000 0.000 0.257 147 V C 0.621 176.697 176.094 -0.030 0.000 1.272 147 V CA 0.436 62.718 62.300 -0.031 0.000 1.079 147 V CB -0.279 31.528 31.823 -0.028 0.000 0.829 147 V HN 0.800 nan 8.190 nan 0.000 0.454 148 K N -0.068 120.315 120.400 -0.030 0.000 2.378 148 K HA 0.541 4.861 4.320 0.000 0.000 0.244 148 K C -1.365 175.217 176.600 -0.030 0.000 1.039 148 K CA -0.826 55.445 56.287 -0.027 0.000 0.863 148 K CB 1.476 33.963 32.500 -0.022 0.000 1.326 148 K HN 0.000 nan 8.250 nan 0.000 0.460 149 D N 0.651 121.035 120.400 -0.026 0.000 2.357 149 D HA 0.273 4.913 4.640 0.000 0.000 0.242 149 D C -0.264 176.018 176.300 -0.030 0.000 1.153 149 D CA 0.096 54.079 54.000 -0.029 0.000 0.918 149 D CB 0.635 41.421 40.800 -0.022 0.000 1.181 149 D HN 0.387 nan 8.370 nan 0.000 0.435 150 I N 1.030 121.578 120.570 -0.036 0.000 2.436 150 I HA 0.402 4.572 4.170 0.000 0.000 0.289 150 I C 0.279 176.379 176.117 -0.029 0.000 1.010 150 I CA -0.953 60.326 61.300 -0.036 0.000 1.098 150 I CB 1.817 39.785 38.000 -0.053 0.000 1.266 150 I HN 0.292 nan 8.210 nan 0.000 0.434 151 A N 7.595 130.409 122.820 -0.011 0.000 2.346 151 A HA 0.575 4.895 4.320 0.000 0.000 0.252 151 A C -2.449 175.145 177.584 0.017 0.000 1.089 151 A CA -1.212 50.832 52.037 0.011 0.000 0.797 151 A CB -0.410 18.608 19.000 0.030 0.000 1.047 151 A HN 0.415 nan 8.150 nan 0.000 0.494 152 P HA 0.132 nan 4.420 nan 0.000 0.266 152 P C -0.723 176.693 177.300 0.193 0.000 1.195 152 P CA 0.804 63.954 63.100 0.083 0.000 0.768 152 P CB -0.164 31.665 31.700 0.215 0.000 0.838 153 Y N -1.338 119.002 120.300 0.066 0.000 3.721 153 Y HA -0.228 4.322 4.550 0.000 0.000 0.218 153 Y C 0.611 176.505 175.900 -0.009 0.000 1.188 153 Y CA 0.294 58.437 58.100 0.072 0.000 1.607 153 Y CB -1.660 36.912 38.460 0.187 0.000 1.496 153 Y HN 0.360 nan 8.280 nan 0.000 0.626 154 M N 0.572 120.202 119.600 0.051 0.000 2.423 154 M HA 0.440 4.920 4.480 0.000 0.000 0.335 154 M C 0.068 176.346 176.300 -0.036 0.000 1.177 154 M CA -0.607 54.697 55.300 0.007 0.000 1.038 154 M CB 1.394 33.994 32.600 -0.000 0.000 1.641 154 M HN 0.121 nan 8.290 nan 0.000 0.455 155 L N 2.092 123.286 121.223 -0.049 0.000 2.312 155 L HA 0.699 5.039 4.340 0.000 0.000 0.281 155 L C 0.057 176.885 176.870 -0.070 0.000 1.070 155 L CA -0.434 54.364 54.840 -0.071 0.000 0.805 155 L CB 1.212 43.230 42.059 -0.068 0.000 1.174 155 L HN 0.794 nan 8.230 nan 0.000 0.434 156 A N 2.064 124.828 122.820 -0.093 0.000 2.498 156 A HA 0.967 5.287 4.320 0.000 0.000 0.298 156 A C -0.450 177.074 177.584 -0.100 0.000 1.075 156 A CA -0.186 51.802 52.037 -0.082 0.000 0.714 156 A CB 1.974 20.929 19.000 -0.075 0.000 1.299 156 A HN 0.754 nan 8.150 nan 0.000 0.407 157 G N -0.999 107.753 108.800 -0.080 0.000 2.646 157 G HA2 0.890 4.850 3.960 0.000 0.000 0.291 157 G HA3 0.890 4.850 3.960 0.000 0.000 0.291 157 G C -0.138 174.726 174.900 -0.061 0.000 1.445 157 G CA 0.253 45.304 45.100 -0.083 0.000 0.814 157 G HN 2.578 nan 8.290 nan 0.000 0.495 158 G N -0.244 108.521 108.800 -0.057 0.000 2.462 158 G HA2 0.378 4.338 3.960 0.000 0.000 0.685 158 G HA3 0.378 4.338 3.960 0.000 0.000 0.685 158 G C -1.218 173.659 174.900 -0.039 0.000 1.295 158 G CA -0.073 45.001 45.100 -0.043 0.000 0.941 158 G HN 1.724 nan 8.290 nan 0.000 0.554 159 N N 1.174 119.856 118.700 -0.031 0.000 2.577 159 N HA 0.565 5.305 4.740 0.000 0.000 0.275 159 N C -1.890 173.606 175.510 -0.023 0.000 1.091 159 N CA -1.108 51.926 53.050 -0.027 0.000 0.843 159 N CB 1.365 39.838 38.487 -0.024 0.000 1.295 159 N HN 0.691 nan 8.380 nan 0.000 0.530 160 P HA 0.342 nan 4.420 nan 0.000 0.275 160 P C -0.511 176.771 177.300 -0.031 0.000 1.228 160 P CA -0.543 62.541 63.100 -0.027 0.000 0.786 160 P CB 0.833 32.518 31.700 -0.024 0.000 0.927 161 A N 3.012 125.810 122.820 -0.036 0.000 2.477 161 A HA 0.228 4.548 4.320 0.000 0.000 0.246 161 A C 0.125 177.687 177.584 -0.038 0.000 1.078 161 A CA -0.051 51.960 52.037 -0.043 0.000 0.770 161 A CB -0.669 18.300 19.000 -0.052 0.000 1.011 161 A HN 0.730 nan 8.150 nan 0.000 0.494 162 N N 0.369 119.046 118.700 -0.038 0.000 2.265 162 N HA 0.367 5.107 4.740 0.000 0.000 0.300 162 N C -1.305 174.184 175.510 -0.036 0.000 1.148 162 N CA -0.726 52.304 53.050 -0.032 0.000 0.772 162 N CB 1.512 39.983 38.487 -0.026 0.000 1.434 162 N HN 0.740 nan 8.380 nan 0.000 0.481 163 E N 0.968 121.151 120.200 -0.029 0.000 2.376 163 E HA 0.059 4.409 4.350 0.000 0.000 0.266 163 E C 0.304 176.888 176.600 -0.026 0.000 1.009 163 E CA 0.239 56.622 56.400 -0.028 0.000 0.902 163 E CB 1.014 30.703 29.700 -0.018 0.000 0.972 163 E HN 0.475 nan 8.360 nan 0.000 0.439 164 I N 2.727 123.278 120.570 -0.031 0.000 2.685 164 I HA -0.014 4.156 4.170 0.000 0.000 0.251 164 I C 0.566 176.670 176.117 -0.021 0.000 1.102 164 I CA 0.652 61.935 61.300 -0.028 0.000 1.442 164 I CB 0.165 38.142 38.000 -0.037 0.000 1.194 164 I HN 0.476 nan 8.210 nan 0.000 0.448 165 K N 0.172 120.558 120.400 -0.024 0.000 2.625 165 K HA 0.358 4.678 4.320 0.000 0.000 0.284 165 K C -1.363 175.224 176.600 -0.021 0.000 0.984 165 K CA -0.812 55.464 56.287 -0.017 0.000 0.865 165 K CB 1.111 33.600 32.500 -0.018 0.000 1.468 165 K HN -0.143 nan 8.250 nan 0.000 0.407 166 Q N 1.156 120.951 119.800 -0.007 0.000 2.352 166 Q HA 0.159 4.499 4.340 0.000 0.000 0.260 166 Q C 0.537 176.500 176.000 -0.062 0.000 0.976 166 Q CA -0.066 55.737 55.803 -0.001 0.000 0.881 166 Q CB 1.136 29.896 28.738 0.036 0.000 1.235 166 Q HN 0.475 nan 8.270 nan 0.000 0.419 167 R N 1.153 121.568 120.500 -0.143 0.000 2.115 167 R HA 0.007 4.347 4.340 0.000 0.000 0.226 167 R C -0.113 175.837 176.300 -0.583 0.000 1.100 167 R CA 0.976 56.808 56.100 -0.446 0.000 0.980 167 R CB 0.285 30.159 30.300 -0.710 0.000 0.875 167 R HN 0.366 nan 8.270 nan 0.000 0.445 168 F N -0.026 119.967 119.950 0.071 0.000 2.664 168 F HA 0.148 4.675 4.527 0.000 0.000 0.317 168 F C -0.161 175.644 175.800 0.007 0.000 1.108 168 F CA -2.236 55.777 58.000 0.022 0.000 0.957 168 F CB 0.564 39.546 39.000 -0.030 0.000 1.365 168 F HN -0.063 nan 8.300 nan 0.000 0.475 169 D N 0.560 121.086 120.400 0.210 0.000 2.400 169 D HA -0.039 4.601 4.640 0.000 0.000 0.238 169 D C 0.670 177.022 176.300 0.086 0.000 1.157 169 D CA -0.076 53.988 54.000 0.107 0.000 0.889 169 D CB 1.179 42.021 40.800 0.070 0.000 1.199 169 D HN 0.597 nan 8.370 nan 0.000 0.436 170 Q N 0.986 120.822 119.800 0.060 0.000 2.135 170 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 170 Q C 1.409 177.426 176.000 0.027 0.000 0.981 170 Q CA 2.221 58.053 55.803 0.049 0.000 0.856 170 Q CB -0.353 28.410 28.738 0.042 0.000 0.902 170 Q HN 0.711 nan 8.270 nan 0.000 0.425 171 D N -1.821 118.589 120.400 0.016 0.000 2.097 171 D HA -0.120 4.520 4.640 0.000 0.000 0.197 171 D C 1.499 177.781 176.300 -0.029 0.000 0.984 171 D CA 1.802 55.801 54.000 -0.002 0.000 0.826 171 D CB -0.083 40.715 40.800 -0.003 0.000 0.973 171 D HN 0.284 nan 8.370 nan 0.000 0.460 172 T N 0.174 114.702 114.554 -0.043 0.000 2.665 172 T HA -0.183 4.167 4.350 0.000 0.000 0.268 172 T C 2.019 176.618 174.700 -0.168 0.000 1.035 172 T CA 1.272 63.301 62.100 -0.118 0.000 1.151 172 T CB -0.375 68.403 68.868 -0.151 0.000 0.862 172 T HN 0.193 nan 8.240 nan 0.000 0.438 173 I N 1.498 122.000 120.570 -0.115 0.000 2.118 173 I HA -0.251 3.919 4.170 0.000 0.000 0.241 173 I C 2.460 178.533 176.117 -0.073 0.000 1.070 173 I CA 1.188 62.385 61.300 -0.171 0.000 1.327 173 I CB -0.438 37.566 38.000 0.007 0.000 1.034 173 I HN 0.201 nan 8.210 nan 0.000 0.405 174 N N 0.564 119.256 118.700 -0.013 0.000 2.166 174 N HA -0.192 4.548 4.740 0.000 0.000 0.186 174 N C 1.830 177.339 175.510 -0.002 0.000 1.019 174 N CA 1.218 54.277 53.050 0.015 0.000 0.856 174 N CB -0.304 38.195 38.487 0.020 0.000 0.993 174 N HN 0.512 nan 8.380 nan 0.000 0.426 175 Q N 0.359 120.139 119.800 -0.035 0.000 2.079 175 Q HA -0.002 4.339 4.340 0.000 0.000 0.200 175 Q C 2.270 178.240 176.000 -0.051 0.000 0.974 175 Q CA 0.719 56.498 55.803 -0.039 0.000 0.840 175 Q CB -0.166 28.541 28.738 -0.052 0.000 0.898 175 Q HN 0.373 nan 8.270 nan 0.000 0.430 176 L N 0.524 121.695 121.223 -0.086 0.000 2.042 176 L HA -0.222 4.118 4.340 0.000 0.000 0.210 176 L C 2.339 179.214 176.870 0.008 0.000 1.076 176 L CA 1.063 55.868 54.840 -0.059 0.000 0.749 176 L CB -0.434 41.541 42.059 -0.139 0.000 0.893 176 L HN 0.224 nan 8.230 nan 0.000 0.432 177 L N -0.614 120.672 121.223 0.104 0.000 2.201 177 L HA -0.208 4.132 4.340 0.000 0.000 0.212 177 L C 2.057 178.962 176.870 0.058 0.000 1.105 177 L CA 0.953 55.897 54.840 0.173 0.000 0.775 177 L CB -0.435 41.744 42.059 0.199 0.000 0.913 177 L HN 0.298 nan 8.230 nan 0.000 0.440 178 D N 0.322 120.727 120.400 0.008 0.000 2.137 178 D HA -0.102 4.538 4.640 0.000 0.000 0.202 178 D C 2.173 178.443 176.300 -0.051 0.000 0.970 178 D CA 0.953 54.950 54.000 -0.006 0.000 0.837 178 D CB 0.153 40.957 40.800 0.007 0.000 0.981 178 D HN 0.192 nan 8.370 nan 0.000 0.475 179 I N 0.414 120.926 120.570 -0.097 0.000 2.315 179 I HA -0.145 4.025 4.170 0.000 0.000 0.248 179 I C 0.554 176.445 176.117 -0.376 0.000 1.117 179 I CA 0.631 61.866 61.300 -0.109 0.000 1.404 179 I CB -0.240 37.722 38.000 -0.063 0.000 1.071 179 I HN -0.032 nan 8.210 nan 0.000 0.419 180 K N 1.580 121.533 120.400 -0.746 0.000 3.730 180 K HA -0.219 4.101 4.320 0.000 0.000 0.276 180 K C 0.763 176.320 176.600 -1.737 0.000 0.904 180 K CA 0.497 55.882 56.287 -1.503 0.000 0.741 180 K CB -1.362 30.698 32.500 -0.733 0.000 1.542 180 K HN 0.696 nan 8.250 nan 0.000 0.446 181 W N 0.188 120.410 121.300 -1.797 0.000 2.350 181 W HA -0.259 4.401 4.660 0.000 0.000 0.289 181 W C 1.226 176.981 176.519 -1.273 0.000 1.215 181 W CA 1.439 57.490 57.345 -2.157 0.000 1.236 181 W CB -1.260 27.232 29.460 -1.613 0.000 1.130 181 W HN 0.595 nan 8.180 nan 0.000 0.541 182 W N 2.133 122.729 121.300 -1.174 0.000 2.421 182 W HA -0.060 4.600 4.660 0.000 0.000 0.270 182 W C 1.366 177.810 176.519 -0.125 0.000 1.233 182 W CA 1.227 58.169 57.345 -0.671 0.000 1.226 182 W CB -1.893 27.132 29.460 -0.724 0.000 1.121 182 W HN -0.239 nan 8.180 nan 0.000 0.579 183 N N -0.411 118.180 118.700 -0.181 0.000 2.467 183 N HA -0.057 4.683 4.740 0.000 0.000 0.184 183 N C 0.059 175.701 175.510 0.220 0.000 1.106 183 N CA 0.379 53.476 53.050 0.079 0.000 0.892 183 N CB -0.450 38.064 38.487 0.045 0.000 0.969 183 N HN 0.055 nan 8.380 nan 0.000 0.454 184 W N 2.285 123.637 121.300 0.085 0.000 2.158 184 W HA 0.254 4.914 4.660 0.000 0.000 0.339 184 W C -1.891 174.715 176.519 0.146 0.000 1.294 184 W CA -2.453 54.948 57.345 0.094 0.000 1.231 184 W CB -1.102 28.409 29.460 0.085 0.000 1.143 184 W HN -0.094 nan 8.180 nan 0.000 0.571 185 P HA -0.089 nan 4.420 nan 0.000 0.266 185 P C 1.121 178.588 177.300 0.278 0.000 1.193 185 P CA 0.010 63.261 63.100 0.252 0.000 0.770 185 P CB 0.622 32.417 31.700 0.159 0.000 0.836 186 I N 2.737 123.467 120.570 0.268 0.000 2.361 186 I HA -0.240 3.930 4.170 0.000 0.000 0.251 186 I C 1.268 177.487 176.117 0.169 0.000 1.133 186 I CA 1.689 63.136 61.300 0.245 0.000 1.413 186 I CB -0.541 37.622 38.000 0.272 0.000 1.073 186 I HN 0.341 nan 8.210 nan 0.000 0.424 187 D N -0.219 120.265 120.400 0.140 0.000 2.350 187 D HA -0.175 4.465 4.640 0.000 0.000 0.216 187 D C 1.997 178.336 176.300 0.066 0.000 0.968 187 D CA 1.233 55.287 54.000 0.090 0.000 0.894 187 D CB -0.544 40.297 40.800 0.068 0.000 0.909 187 D HN 0.437 nan 8.370 nan 0.000 0.520 188 I N -0.052 120.573 120.570 0.092 0.000 2.556 188 I HA -0.015 4.155 4.170 0.000 0.000 0.251 188 I C 2.387 178.588 176.117 0.140 0.000 1.105 188 I CA 0.099 61.428 61.300 0.048 0.000 1.436 188 I CB 0.030 38.006 38.000 -0.040 0.000 1.139 188 I HN -0.139 nan 8.210 nan 0.000 0.438 189 I N 1.415 122.152 120.570 0.278 0.000 2.194 189 I HA -0.364 3.806 4.170 0.000 0.000 0.246 189 I C 2.258 178.421 176.117 0.077 0.000 1.093 189 I CA 1.747 63.199 61.300 0.252 0.000 1.355 189 I CB -0.585 37.546 38.000 0.218 0.000 1.046 189 I HN 0.336 nan 8.210 nan 0.000 0.413 190 N N 0.848 119.585 118.700 0.062 0.000 2.205 190 N HA -0.212 4.528 4.740 0.000 0.000 0.186 190 N C 1.581 177.091 175.510 0.000 0.000 1.015 190 N CA 1.234 54.296 53.050 0.021 0.000 0.862 190 N CB 0.033 38.543 38.487 0.039 0.000 0.986 190 N HN 0.241 nan 8.380 nan 0.000 0.429 191 E N -0.638 119.565 120.200 0.005 0.000 2.502 191 E HA 0.080 4.430 4.350 0.000 0.000 0.194 191 E C 0.151 176.735 176.600 -0.027 0.000 1.062 191 E CA 0.304 56.694 56.400 -0.017 0.000 0.867 191 E CB 0.051 29.733 29.700 -0.029 0.000 0.888 191 E HN 0.496 nan 8.360 nan 0.000 0.510 192 N N -0.087 118.601 118.700 -0.020 0.000 2.184 192 N HA 0.184 4.924 4.740 0.000 0.000 0.234 192 N C 1.391 176.827 175.510 -0.124 0.000 1.282 192 N CA -0.007 53.023 53.050 -0.032 0.000 0.877 192 N CB 0.892 39.427 38.487 0.081 0.000 1.184 192 N HN 0.100 nan 8.380 nan 0.000 0.510 193 I N 1.170 121.655 120.570 -0.142 0.000 2.208 193 I HA -0.250 3.920 4.170 0.000 0.000 0.245 193 I C 1.751 177.742 176.117 -0.210 0.000 1.097 193 I CA 1.329 62.495 61.300 -0.224 0.000 1.363 193 I CB -0.031 37.867 38.000 -0.170 0.000 1.051 193 I HN -0.016 nan 8.210 nan 0.000 0.413 194 D N 1.065 121.382 120.400 -0.139 0.000 2.149 194 D HA -0.178 4.462 4.640 0.000 0.000 0.198 194 D C 2.140 178.359 176.300 -0.135 0.000 0.990 194 D CA 1.307 55.236 54.000 -0.118 0.000 0.839 194 D CB -0.108 40.643 40.800 -0.081 0.000 0.948 194 D HN 0.408 nan 8.370 nan 0.000 0.460 195 K N 0.153 120.468 120.400 -0.143 0.000 2.167 195 K HA 0.028 4.348 4.320 0.000 0.000 0.203 195 K C 2.318 178.785 176.600 -0.221 0.000 1.052 195 K CA 0.280 56.480 56.287 -0.144 0.000 0.956 195 K CB 0.174 32.615 32.500 -0.099 0.000 0.735 195 K HN 0.146 nan 8.250 nan 0.000 0.451 196 I N 1.214 121.578 120.570 -0.344 0.000 2.286 196 I HA -0.265 3.905 4.170 0.000 0.000 0.248 196 I C 2.036 177.918 176.117 -0.391 0.000 1.115 196 I CA 1.202 62.151 61.300 -0.584 0.000 1.392 196 I CB -0.118 37.223 38.000 -1.098 0.000 1.065 196 I HN 0.094 nan 8.210 nan 0.000 0.418 197 L N 0.525 121.580 121.223 -0.279 0.000 2.313 197 L HA -0.136 4.204 4.340 0.000 0.000 0.214 197 L C 1.529 178.342 176.870 -0.094 0.000 1.119 197 L CA 0.881 55.626 54.840 -0.158 0.000 0.809 197 L CB -0.380 41.602 42.059 -0.130 0.000 0.933 197 L HN 0.416 nan 8.230 nan 0.000 0.449 198 D N -3.387 116.945 120.400 -0.114 0.000 2.431 198 D HA -0.024 4.616 4.640 0.000 0.000 0.213 198 D C 0.586 176.811 176.300 -0.126 0.000 1.130 198 D CA -0.148 53.801 54.000 -0.084 0.000 0.834 198 D CB 0.024 40.784 40.800 -0.066 0.000 0.985 198 D HN -0.033 nan 8.370 nan 0.000 0.504 199 N N -0.562 118.030 118.700 -0.179 0.000 2.936 199 N HA -0.213 4.527 4.740 0.000 0.000 0.236 199 N C 0.849 176.250 175.510 -0.182 0.000 0.930 199 N CA 1.304 54.210 53.050 -0.241 0.000 0.966 199 N CB -1.853 36.396 38.487 -0.396 0.000 1.090 199 N HN 0.399 nan 8.380 nan 0.000 0.592 200 S N -0.409 115.209 115.700 -0.135 0.000 2.607 200 S HA 0.032 4.502 4.470 0.000 0.000 0.224 200 S C 1.739 176.290 174.600 -0.081 0.000 0.969 200 S CA 0.544 58.685 58.200 -0.099 0.000 0.927 200 S CB -0.570 62.584 63.200 -0.076 0.000 0.772 200 S HN 0.454 nan 8.310 nan 0.000 0.533 201 I N 1.865 122.378 120.570 -0.095 0.000 2.567 201 I HA -0.121 4.049 4.170 0.000 0.000 0.257 201 I C 2.360 178.475 176.117 -0.005 0.000 1.184 201 I CA 1.034 62.311 61.300 -0.038 0.000 1.451 201 I CB -0.999 36.972 38.000 -0.049 0.000 1.089 201 I HN 0.430 nan 8.210 nan 0.000 0.441 202 I N -1.039 119.502 120.570 -0.048 0.000 2.493 202 I HA -0.054 4.116 4.170 0.000 0.000 0.254 202 I C 1.792 177.894 176.117 -0.025 0.000 1.160 202 I CA 0.590 61.867 61.300 -0.039 0.000 1.445 202 I CB -0.268 37.684 38.000 -0.080 0.000 1.086 202 I HN 0.058 nan 8.210 nan 0.000 0.433 203 R N 0.000 120.480 120.500 -0.033 0.000 2.786 203 R HA 0.000 4.340 4.340 0.000 0.000 0.208 203 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 203 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535