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 2ixc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKARELDVPG AWEITPTIHV DSRGLFFEWL TDHGFRAFAG HSLDVRQVNC DATA SEQUENCE SVSSAGVLRG LHFAQLPPSQ AKYVTCVSGS VFDVVVDIRE GSPTFGRWDS DATA SEQUENCE VLLDDQDRRT IYVSEGLAHG FLALQDNSTV MYLCSAEYNP QREHTICATD DATA SEQUENCE PTLAVDWPLV DGAAPSLSDR DAAAPSFEDV RASGLLPRWE QTQRFIGE 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 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.664 32.600 0.106 0.000 1.302 2 K N 1.995 122.405 120.400 0.017 0.000 2.164 2 K HA 0.923 5.340 4.320 0.163 0.000 0.258 2 K C -1.450 175.119 176.600 -0.051 0.000 0.951 2 K CA -0.431 55.854 56.287 -0.003 0.000 0.844 2 K CB 1.917 34.415 32.500 -0.003 0.000 1.099 2 K HN 0.705 nan 8.250 nan 0.000 0.435 3 A N 4.045 126.823 122.820 -0.069 0.000 2.359 3 A HA 0.449 4.867 4.320 0.163 0.000 0.303 3 A C -1.282 176.316 177.584 0.023 0.000 1.066 3 A CA -0.843 51.098 52.037 -0.159 0.000 0.730 3 A CB 1.105 19.794 19.000 -0.519 0.000 1.211 3 A HN 0.840 nan 8.150 nan 0.000 0.439 4 R N 2.544 123.087 120.500 0.072 0.000 2.360 4 R HA 0.360 4.798 4.340 0.163 0.000 0.318 4 R C -0.642 175.708 176.300 0.084 0.000 0.950 4 R CA -0.311 55.841 56.100 0.087 0.000 0.837 4 R CB 1.047 31.354 30.300 0.011 0.000 1.165 4 R HN 0.870 nan 8.270 nan 0.000 0.458 5 E N 4.659 124.861 120.200 0.004 0.000 2.344 5 E HA 0.070 4.518 4.350 0.163 0.000 0.270 5 E C -0.205 176.223 176.600 -0.287 0.000 1.021 5 E CA -0.276 55.862 56.400 -0.436 0.000 0.887 5 E CB 0.733 30.121 29.700 -0.520 0.000 0.997 5 E HN 0.482 nan 8.360 nan 0.000 0.429 6 L N 3.357 124.385 121.223 -0.324 0.000 2.470 6 L HA 0.034 4.471 4.340 0.163 0.000 0.243 6 L C 1.093 177.838 176.870 -0.209 0.000 1.227 6 L CA -0.561 54.153 54.840 -0.211 0.000 0.824 6 L CB 0.261 42.220 42.059 -0.168 0.000 1.175 6 L HN 0.628 nan 8.230 nan 0.000 0.503 7 D N -0.351 119.940 120.400 -0.182 0.000 2.312 7 D HA -0.021 4.717 4.640 0.163 0.000 0.211 7 D C 0.272 176.467 176.300 -0.174 0.000 0.964 7 D CA 0.725 54.618 54.000 -0.178 0.000 0.877 7 D CB 0.097 40.776 40.800 -0.203 0.000 0.924 7 D HN 0.035 nan 8.370 nan 0.000 0.515 8 V N 3.047 122.860 119.914 -0.169 0.000 2.353 8 V HA 0.173 4.390 4.120 0.163 0.000 0.264 8 V C -2.120 173.882 176.094 -0.153 0.000 1.049 8 V CA -1.643 60.577 62.300 -0.134 0.000 0.896 8 V CB 1.112 32.880 31.823 -0.092 0.000 1.025 8 V HN -0.106 nan 8.190 nan 0.000 0.475 9 P HA 0.205 nan 4.420 nan 0.000 0.265 9 P C 0.968 178.200 177.300 -0.112 0.000 1.193 9 P CA 1.185 64.214 63.100 -0.118 0.000 0.765 9 P CB 0.620 32.366 31.700 0.077 0.000 0.823 10 G N 1.142 109.706 108.800 -0.394 0.000 2.157 10 G HA2 -0.012 4.046 3.960 0.163 0.000 0.239 10 G HA3 -0.012 4.046 3.960 0.163 0.000 0.239 10 G C 0.124 174.915 174.900 -0.183 0.000 0.982 10 G CA -0.063 44.909 45.100 -0.213 0.000 0.650 10 G HN 0.861 nan 8.290 nan 0.000 0.527 11 A N -0.228 122.339 122.820 -0.421 0.000 2.386 11 A HA 0.780 5.198 4.320 0.163 0.000 0.311 11 A C -0.606 176.839 177.584 -0.232 0.000 1.068 11 A CA -0.625 51.352 52.037 -0.100 0.000 0.743 11 A CB 1.448 20.417 19.000 -0.051 0.000 1.258 11 A HN 0.640 nan 8.150 nan 0.000 0.429 12 W N 0.722 122.058 121.300 0.060 0.000 2.936 12 W HA 0.415 5.172 4.660 0.162 0.000 0.338 12 W C -0.335 176.116 176.519 -0.115 0.000 1.121 12 W CA -0.394 56.912 57.345 -0.066 0.000 1.209 12 W CB 1.947 31.264 29.460 -0.238 0.000 1.420 12 W HN 0.881 nan 8.180 nan 0.000 0.516 13 E N 2.149 122.394 120.200 0.075 0.000 2.146 13 E HA 0.410 4.857 4.350 0.163 0.000 0.282 13 E C -1.154 175.410 176.600 -0.059 0.000 0.989 13 E CA -0.511 55.887 56.400 -0.004 0.000 0.799 13 E CB 0.948 30.634 29.700 -0.025 0.000 1.088 13 E HN 0.247 nan 8.360 nan 0.000 0.397 14 I N 3.416 123.931 120.570 -0.093 0.000 2.392 14 I HA 0.205 4.473 4.170 0.163 0.000 0.295 14 I C -0.129 175.961 176.117 -0.044 0.000 0.985 14 I CA -0.162 61.074 61.300 -0.108 0.000 1.221 14 I CB 2.166 40.095 38.000 -0.119 0.000 1.366 14 I HN 0.410 nan 8.210 nan 0.000 0.467 15 T N 7.422 121.956 114.554 -0.034 0.000 2.770 15 T HA 0.470 4.917 4.350 0.163 0.000 0.283 15 T C -2.530 172.162 174.700 -0.014 0.000 0.988 15 T CA -1.223 60.855 62.100 -0.036 0.000 0.957 15 T CB 1.455 70.299 68.868 -0.041 0.000 0.930 15 T HN 0.318 nan 8.240 nan 0.000 0.443 16 P HA 0.312 nan 4.420 nan 0.000 0.278 16 P C -0.690 176.582 177.300 -0.046 0.000 1.258 16 P CA -0.522 62.573 63.100 -0.009 0.000 0.811 16 P CB 0.548 32.147 31.700 -0.169 0.000 1.063 17 T N 2.220 116.783 114.554 0.015 0.000 2.747 17 T HA 0.403 4.851 4.350 0.163 0.000 0.301 17 T C 0.447 175.066 174.700 -0.134 0.000 0.952 17 T CA -0.125 61.931 62.100 -0.072 0.000 0.983 17 T CB -0.612 68.242 68.868 -0.022 0.000 0.930 17 T HN 0.194 nan 8.240 nan 0.000 0.494 18 I N 4.390 124.847 120.570 -0.189 0.000 2.315 18 I HA 0.214 4.481 4.170 0.163 0.000 0.291 18 I C 0.463 176.491 176.117 -0.148 0.000 1.006 18 I CA -0.731 60.507 61.300 -0.103 0.000 1.265 18 I CB 0.610 38.531 38.000 -0.132 0.000 1.387 18 I HN 0.489 nan 8.210 nan 0.000 0.475 19 H N 6.277 125.478 119.070 0.218 0.000 2.640 19 H HA 0.353 5.004 4.556 0.159 0.000 0.297 19 H C -0.555 174.875 175.328 0.171 0.000 1.073 19 H CA -0.431 55.734 56.048 0.196 0.000 1.305 19 H CB 1.413 31.328 29.762 0.254 0.000 1.404 19 H HN 0.237 nan 8.280 nan 0.000 0.459 20 V N 4.860 124.886 119.914 0.187 0.000 2.472 20 V HA 0.167 4.385 4.120 0.163 0.000 0.290 20 V C 0.140 176.305 176.094 0.119 0.000 1.037 20 V CA -0.509 61.872 62.300 0.135 0.000 0.908 20 V CB 1.627 33.497 31.823 0.077 0.000 0.985 20 V HN 0.851 nan 8.190 nan 0.000 0.454 21 D N 1.819 122.281 120.400 0.103 0.000 2.798 21 D HA 0.262 5.000 4.640 0.163 0.000 0.308 21 D C 0.986 177.321 176.300 0.058 0.000 1.187 21 D CA 0.110 54.154 54.000 0.074 0.000 1.033 21 D CB 0.875 41.717 40.800 0.069 0.000 1.445 21 D HN 0.374 nan 8.370 nan 0.000 0.550 22 S N -1.096 114.631 115.700 0.044 0.000 2.474 22 S HA -0.114 4.453 4.470 0.163 0.000 0.235 22 S C 1.615 176.237 174.600 0.038 0.000 0.997 22 S CA 0.596 58.818 58.200 0.036 0.000 0.949 22 S CB -0.281 62.935 63.200 0.027 0.000 0.766 22 S HN 0.351 nan 8.310 nan 0.000 0.517 23 R N 1.293 121.820 120.500 0.044 0.000 2.161 23 R HA 0.432 4.870 4.340 0.163 0.000 0.213 23 R C 1.521 177.855 176.300 0.056 0.000 1.055 23 R CA 0.863 56.990 56.100 0.046 0.000 0.996 23 R CB -0.244 30.085 30.300 0.047 0.000 0.901 23 R HN 0.623 nan 8.270 nan 0.000 0.456 24 G N -1.045 107.796 108.800 0.069 0.000 2.249 24 G HA2 0.117 4.175 3.960 0.163 0.000 0.089 24 G HA3 0.117 4.175 3.960 0.163 0.000 0.089 24 G C -1.719 173.249 174.900 0.114 0.000 1.206 24 G CA -0.337 44.812 45.100 0.081 0.000 1.190 24 G HN 0.194 nan 8.290 nan 0.000 0.454 25 L N -2.609 118.705 121.223 0.152 0.000 2.600 25 L HA 1.002 5.439 4.340 0.163 0.000 0.257 25 L C -1.049 176.010 176.870 0.316 0.000 1.048 25 L CA -1.190 53.780 54.840 0.218 0.000 0.869 25 L CB 1.913 44.082 42.059 0.182 0.000 1.482 25 L HN 1.301 nan 8.230 nan 0.000 0.408 26 F N 1.737 121.825 119.950 0.230 0.000 2.596 26 F HA 0.833 5.470 4.527 0.183 0.000 0.311 26 F C -1.762 174.282 175.800 0.407 0.000 1.116 26 F CA -0.721 57.417 58.000 0.230 0.000 0.957 26 F CB 1.942 41.035 39.000 0.155 0.000 1.250 26 F HN 0.704 nan 8.300 nan 0.000 0.444 27 F N 1.788 121.302 119.950 -0.727 0.000 2.631 27 F HA 0.594 5.229 4.527 0.180 0.000 0.308 27 F C -1.514 173.906 175.800 -0.634 0.000 1.097 27 F CA -1.212 56.516 58.000 -0.454 0.000 0.952 27 F CB 1.293 40.225 39.000 -0.112 0.000 1.307 27 F HN 0.428 nan 8.300 nan 0.000 0.450 28 E N 2.225 122.390 120.200 -0.058 0.000 2.052 28 E HA 0.008 4.456 4.350 0.163 0.000 0.283 28 E C -0.446 176.292 176.600 0.228 0.000 1.071 28 E CA -0.317 56.092 56.400 0.016 0.000 0.851 28 E CB 0.801 30.614 29.700 0.189 0.000 1.066 28 E HN 0.831 nan 8.360 nan 0.000 0.396 29 W N 5.730 126.975 121.300 -0.093 0.000 2.409 29 W HA 0.033 4.693 4.660 0.001 0.000 0.299 29 W C -0.153 176.535 176.519 0.281 0.000 1.203 29 W CA 0.718 58.166 57.345 0.170 0.000 1.298 29 W CB 0.237 29.730 29.460 0.055 0.000 1.127 29 W HN 0.425 nan 8.180 nan 0.000 0.528 30 L N 1.275 122.482 121.223 -0.026 0.000 2.431 30 L HA 0.519 4.957 4.340 0.163 0.000 0.266 30 L C -0.565 176.186 176.870 -0.199 0.000 0.978 30 L CA -0.427 54.254 54.840 -0.265 0.000 0.822 30 L CB 1.880 43.462 42.059 -0.796 0.000 1.310 30 L HN -0.086 nan 8.230 nan 0.000 0.409 31 T N -1.061 113.358 114.554 -0.225 0.000 2.887 31 T HA 0.289 4.736 4.350 0.163 0.000 0.288 31 T C 0.378 174.891 174.700 -0.311 0.000 1.021 31 T CA -0.378 61.554 62.100 -0.280 0.000 1.000 31 T CB 1.724 70.310 68.868 -0.470 0.000 1.034 31 T HN 0.708 nan 8.240 nan 0.000 0.467 32 D N 0.527 120.797 120.400 -0.217 0.000 2.123 32 D HA -0.264 4.473 4.640 0.163 0.000 0.196 32 D C 1.913 178.140 176.300 -0.122 0.000 0.992 32 D CA 2.229 56.130 54.000 -0.165 0.000 0.833 32 D CB -0.177 40.564 40.800 -0.099 0.000 0.954 32 D HN 0.828 nan 8.370 nan 0.000 0.455 33 H N -1.285 117.759 119.070 -0.043 0.000 2.353 33 H HA 0.013 4.670 4.556 0.168 0.000 0.300 33 H C 2.124 177.429 175.328 -0.038 0.000 1.090 33 H CA 1.492 57.518 56.048 -0.037 0.000 1.327 33 H CB -0.905 28.847 29.762 -0.017 0.000 1.383 33 H HN 0.260 nan 8.280 nan 0.000 0.508 34 G N 0.417 108.924 108.800 -0.487 0.000 2.402 34 G HA2 -0.246 3.812 3.960 0.163 0.000 0.216 34 G HA3 -0.246 3.812 3.960 0.163 0.000 0.216 34 G C 1.653 176.489 174.900 -0.107 0.000 1.162 34 G CA 0.543 45.520 45.100 -0.204 0.000 0.777 34 G HN 0.448 nan 8.290 nan 0.000 0.539 35 F N 1.472 121.206 119.950 -0.359 0.000 2.113 35 F HA 0.063 4.691 4.527 0.167 0.000 0.297 35 F C 2.931 178.200 175.800 -0.884 0.000 1.103 35 F CA 1.395 59.006 58.000 -0.648 0.000 1.248 35 F CB -0.057 38.538 39.000 -0.676 0.000 0.999 35 F HN -0.038 nan 8.300 nan 0.000 0.475 36 R N 0.294 120.574 120.500 -0.366 0.000 2.103 36 R HA -0.193 4.244 4.340 0.163 0.000 0.242 36 R C 2.424 178.467 176.300 -0.429 0.000 1.142 36 R CA 1.275 57.149 56.100 -0.377 0.000 0.960 36 R CB -0.980 29.229 30.300 -0.152 0.000 0.858 36 R HN 0.409 nan 8.270 nan 0.000 0.439 37 A N 1.173 123.817 122.820 -0.293 0.000 1.986 37 A HA -0.205 4.212 4.320 0.163 0.000 0.220 37 A C 1.899 179.365 177.584 -0.197 0.000 1.171 37 A CA 1.742 53.681 52.037 -0.163 0.000 0.640 37 A CB -0.540 18.442 19.000 -0.031 0.000 0.811 37 A HN 0.545 nan 8.150 nan 0.000 0.451 38 F N -2.551 117.123 119.950 -0.460 0.000 2.559 38 F HA 0.597 5.217 4.527 0.154 0.000 0.286 38 F C 1.978 177.286 175.800 -0.820 0.000 1.108 38 F CA 0.415 58.055 58.000 -0.600 0.000 1.436 38 F CB -0.324 38.236 39.000 -0.735 0.000 1.130 38 F HN 0.100 nan 8.300 nan 0.000 0.584 39 A N 0.506 122.310 122.820 -1.693 0.000 2.095 39 A HA 0.506 4.924 4.320 0.163 0.000 0.212 39 A C 2.117 179.266 177.584 -0.725 0.000 1.162 39 A CA 0.818 51.976 52.037 -1.466 0.000 0.753 39 A CB -1.126 16.473 19.000 -2.334 0.000 0.840 39 A HN 1.134 nan 8.150 nan 0.000 0.468 40 G N -0.893 107.571 108.800 -0.559 0.000 2.176 40 G HA2 -0.231 3.827 3.960 0.163 0.000 0.253 40 G HA3 -0.231 3.827 3.960 0.163 0.000 0.253 40 G C 0.130 174.975 174.900 -0.092 0.000 0.979 40 G CA 0.692 45.663 45.100 -0.215 0.000 0.641 40 G HN 1.578 nan 8.290 nan 0.000 0.530 41 H N -1.729 117.249 119.070 -0.154 0.000 2.981 41 H HA 0.721 5.374 4.556 0.162 0.000 0.327 41 H C -0.562 174.779 175.328 0.022 0.000 1.342 41 H CA -0.137 55.877 56.048 -0.057 0.000 1.123 41 H CB 0.710 30.456 29.762 -0.026 0.000 1.851 41 H HN 0.091 nan 8.280 nan 0.000 0.531 42 S N 0.610 116.384 115.700 0.123 0.000 2.580 42 S HA 0.197 4.764 4.470 0.163 0.000 0.274 42 S C 0.108 174.674 174.600 -0.057 0.000 1.329 42 S CA -0.762 57.435 58.200 -0.005 0.000 1.036 42 S CB 0.589 63.755 63.200 -0.057 0.000 0.919 42 S HN 0.415 nan 8.310 nan 0.000 0.515 43 L N 3.151 124.012 121.223 -0.605 0.000 2.278 43 L HA 0.324 4.761 4.340 0.163 0.000 0.287 43 L C -0.281 176.376 176.870 -0.355 0.000 1.072 43 L CA -0.179 54.228 54.840 -0.723 0.000 0.819 43 L CB 0.475 41.588 42.059 -1.577 0.000 1.176 43 L HN 0.474 nan 8.230 nan 0.000 0.435 44 D N 4.479 124.791 120.400 -0.147 0.000 2.453 44 D HA 0.093 4.831 4.640 0.163 0.000 0.223 44 D C -0.588 175.663 176.300 -0.082 0.000 1.183 44 D CA -0.188 53.757 54.000 -0.091 0.000 0.933 44 D CB 0.380 41.166 40.800 -0.024 0.000 1.038 44 D HN 0.299 nan 8.370 nan 0.000 0.513 45 V N 6.247 126.084 119.914 -0.127 0.000 2.390 45 V HA 0.123 4.341 4.120 0.163 0.000 0.260 45 V C 1.712 177.779 176.094 -0.046 0.000 1.043 45 V CA 0.192 62.433 62.300 -0.098 0.000 1.047 45 V CB 0.395 32.131 31.823 -0.144 0.000 1.066 45 V HN 0.452 nan 8.190 nan 0.000 0.481 46 R N 2.915 123.410 120.500 -0.008 0.000 2.308 46 R HA 0.251 4.688 4.340 0.163 0.000 0.202 46 R C 0.531 176.840 176.300 0.014 0.000 0.898 46 R CA 0.098 56.203 56.100 0.009 0.000 1.046 46 R CB 0.761 31.078 30.300 0.030 0.000 1.026 46 R HN 0.762 nan 8.270 nan 0.000 0.512 47 Q N 0.040 119.847 119.800 0.012 0.000 2.527 47 Q HA 0.334 4.772 4.340 0.163 0.000 0.280 47 Q C -2.034 173.949 176.000 -0.028 0.000 0.977 47 Q CA -0.583 55.219 55.803 -0.001 0.000 0.837 47 Q CB 2.613 31.363 28.738 0.020 0.000 1.454 47 Q HN -0.088 nan 8.270 nan 0.000 0.387 48 V N 3.035 122.912 119.914 -0.061 0.000 2.577 48 V HA 0.582 4.799 4.120 0.163 0.000 0.303 48 V C -0.862 175.120 176.094 -0.187 0.000 1.042 48 V CA -0.911 61.333 62.300 -0.093 0.000 0.872 48 V CB 1.901 33.722 31.823 -0.003 0.000 0.998 48 V HN 0.733 nan 8.190 nan 0.000 0.423 49 N N 1.614 120.059 118.700 -0.426 0.000 2.404 49 N HA 0.729 5.567 4.740 0.163 0.000 0.297 49 N C -1.141 174.191 175.510 -0.297 0.000 1.163 49 N CA -0.336 52.438 53.050 -0.460 0.000 0.864 49 N CB 2.086 40.109 38.487 -0.772 0.000 1.247 49 N HN 0.800 nan 8.380 nan 0.000 0.510 50 C N 0.779 120.016 119.300 -0.105 0.000 2.686 50 C HA 0.795 5.353 4.460 0.163 0.000 0.318 50 C C -0.659 174.381 174.990 0.084 0.000 1.160 50 C CA -0.356 58.672 59.018 0.017 0.000 1.396 50 C CB 0.061 27.799 27.740 -0.003 0.000 1.924 50 C HN 0.821 nan 8.230 nan 0.000 0.471 51 S N 4.041 119.833 115.700 0.152 0.000 2.570 51 S HA 0.895 5.463 4.470 0.163 0.000 0.286 51 S C -1.408 173.269 174.600 0.127 0.000 1.099 51 S CA -0.585 57.714 58.200 0.165 0.000 0.913 51 S CB 1.566 64.935 63.200 0.282 0.000 1.085 51 S HN 0.907 nan 8.310 nan 0.000 0.480 52 V N 1.774 121.751 119.914 0.105 0.000 2.588 52 V HA 0.783 5.000 4.120 0.163 0.000 0.304 52 V C -0.450 175.702 176.094 0.096 0.000 1.042 52 V CA -0.477 61.870 62.300 0.079 0.000 0.877 52 V CB 1.770 33.620 31.823 0.045 0.000 0.996 52 V HN 1.036 nan 8.190 nan 0.000 0.425 53 S N 1.859 117.621 115.700 0.103 0.000 2.541 53 S HA 0.639 5.206 4.470 0.163 0.000 0.280 53 S C -0.168 174.476 174.600 0.072 0.000 1.112 53 S CA -0.719 57.545 58.200 0.108 0.000 0.925 53 S CB 2.081 65.402 63.200 0.202 0.000 1.067 53 S HN 0.969 nan 8.310 nan 0.000 0.479 54 S N 1.530 117.257 115.700 0.046 0.000 2.645 54 S HA 0.746 5.314 4.470 0.163 0.000 0.266 54 S C 0.405 175.023 174.600 0.030 0.000 1.258 54 S CA -0.741 57.476 58.200 0.029 0.000 0.990 54 S CB 0.539 63.747 63.200 0.014 0.000 0.967 54 S HN 1.053 nan 8.310 nan 0.000 0.556 55 A N 0.218 123.051 122.820 0.021 0.000 2.546 55 A HA 0.496 4.914 4.320 0.163 0.000 0.243 55 A C 1.530 179.115 177.584 0.001 0.000 1.063 55 A CA 0.172 52.220 52.037 0.018 0.000 0.757 55 A CB -1.505 17.502 19.000 0.011 0.000 0.991 55 A HN 2.396 nan 8.150 nan 0.000 0.503 56 G N 1.094 109.893 108.800 -0.002 0.000 2.199 56 G HA2 -0.189 3.868 3.960 0.163 0.000 0.254 56 G HA3 -0.189 3.868 3.960 0.163 0.000 0.254 56 G C 0.310 175.166 174.900 -0.074 0.000 0.982 56 G CA 0.080 45.157 45.100 -0.039 0.000 0.632 56 G HN 1.443 nan 8.290 nan 0.000 0.529 57 V N 1.629 121.513 119.914 -0.050 0.000 2.529 57 V HA 0.429 4.647 4.120 0.163 0.000 0.292 57 V C 0.814 176.802 176.094 -0.177 0.000 1.028 57 V CA 0.350 62.595 62.300 -0.091 0.000 1.074 57 V CB 1.534 33.336 31.823 -0.036 0.000 0.958 57 V HN 0.428 nan 8.190 nan 0.000 0.481 58 L N 7.282 128.323 121.223 -0.304 0.000 2.305 58 L HA 0.572 5.010 4.340 0.163 0.000 0.284 58 L C -0.025 176.522 176.870 -0.539 0.000 1.013 58 L CA -0.545 53.989 54.840 -0.511 0.000 0.819 58 L CB 0.910 42.559 42.059 -0.684 0.000 1.227 58 L HN 0.599 nan 8.230 nan 0.000 0.417 59 R N 4.193 124.236 120.500 -0.763 0.000 2.295 59 R HA 0.792 5.230 4.340 0.163 0.000 0.324 59 R C -0.225 175.590 176.300 -0.809 0.000 0.968 59 R CA -0.348 55.332 56.100 -0.700 0.000 0.837 59 R CB 1.702 31.520 30.300 -0.802 0.000 1.133 59 R HN 0.857 nan 8.270 nan 0.000 0.450 60 G N 1.889 110.189 108.800 -0.834 0.000 2.369 60 G HA2 0.003 4.060 3.960 0.163 0.000 0.295 60 G HA3 0.003 4.060 3.960 0.163 0.000 0.295 60 G C -1.533 173.092 174.900 -0.458 0.000 1.298 60 G CA -1.135 43.370 45.100 -0.992 0.000 0.940 60 G HN 0.345 nan 8.290 nan 0.000 0.536 61 L N 1.056 122.166 121.223 -0.188 0.000 2.305 61 L HA 0.519 4.957 4.340 0.163 0.000 0.281 61 L C 0.292 177.221 176.870 0.097 0.000 1.085 61 L CA -0.534 54.240 54.840 -0.110 0.000 0.813 61 L CB 0.921 43.009 42.059 0.047 0.000 1.157 61 L HN 0.591 nan 8.230 nan 0.000 0.436 62 H N 3.390 122.562 119.070 0.169 0.000 2.524 62 H HA 0.630 5.281 4.556 0.159 0.000 0.353 62 H C -0.850 174.685 175.328 0.344 0.000 1.136 62 H CA -0.726 55.443 56.048 0.202 0.000 1.193 62 H CB 2.065 31.891 29.762 0.106 0.000 1.558 62 H HN 0.506 nan 8.280 nan 0.000 0.515 63 F N -0.019 120.091 119.950 0.267 0.000 2.685 63 F HA 0.849 5.473 4.527 0.161 0.000 0.315 63 F C -1.668 174.236 175.800 0.173 0.000 1.126 63 F CA -1.318 56.806 58.000 0.206 0.000 0.950 63 F CB 1.304 40.420 39.000 0.194 0.000 1.360 63 F HN 0.558 nan 8.300 nan 0.000 0.469 64 A N 1.429 124.369 122.820 0.200 0.000 2.356 64 A HA 0.546 4.963 4.320 0.163 0.000 0.310 64 A C -0.998 176.722 177.584 0.227 0.000 1.075 64 A CA -0.827 51.246 52.037 0.059 0.000 0.746 64 A CB 1.123 20.168 19.000 0.075 0.000 1.221 64 A HN 0.842 nan 8.150 nan 0.000 0.443 65 Q N 0.332 120.244 119.800 0.188 0.000 2.333 65 Q HA 0.164 4.601 4.340 0.163 0.000 0.299 65 Q C -0.601 175.454 176.000 0.092 0.000 1.067 65 Q CA 0.316 56.257 55.803 0.229 0.000 0.943 65 Q CB 0.636 29.489 28.738 0.191 0.000 1.233 65 Q HN 0.631 nan 8.270 nan 0.000 0.401 66 L N 5.011 126.264 121.223 0.049 0.000 2.307 66 L HA 0.498 4.936 4.340 0.163 0.000 0.282 66 L C -2.253 174.577 176.870 -0.066 0.000 1.051 66 L CA -1.534 53.241 54.840 -0.108 0.000 0.804 66 L CB 1.021 42.988 42.059 -0.153 0.000 1.197 66 L HN 0.518 nan 8.230 nan 0.000 0.431 67 P HA 0.506 nan 4.420 nan 0.000 0.285 67 P C -2.642 174.619 177.300 -0.065 0.000 1.280 67 P CA -1.509 61.472 63.100 -0.198 0.000 0.862 67 P CB 0.984 32.668 31.700 -0.027 0.000 1.153 68 P HA 0.031 nan 4.420 nan 0.000 0.257 68 P C 0.574 177.745 177.300 -0.214 0.000 1.281 68 P CA 0.229 63.258 63.100 -0.117 0.000 0.826 68 P CB 0.143 31.945 31.700 0.171 0.000 1.237 69 S N -0.095 115.529 115.700 -0.126 0.000 3.118 69 S HA -0.262 4.305 4.470 0.163 0.000 0.631 69 S C -0.185 174.450 174.600 0.059 0.000 2.944 69 S CA 1.050 59.239 58.200 -0.018 0.000 3.398 69 S CB -1.231 61.948 63.200 -0.035 0.000 0.312 69 S HN 0.504 nan 8.310 nan 0.000 1.625 70 Q N 0.200 120.065 119.800 0.109 0.000 2.444 70 Q HA 0.567 5.005 4.340 0.163 0.000 0.239 70 Q C -0.821 175.280 176.000 0.170 0.000 0.853 70 Q CA 0.111 56.005 55.803 0.152 0.000 0.856 70 Q CB 1.288 30.123 28.738 0.162 0.000 1.413 70 Q HN 1.116 nan 8.270 nan 0.000 0.437 71 A N 3.496 126.438 122.820 0.203 0.000 2.351 71 A HA 0.617 5.034 4.320 0.163 0.000 0.257 71 A C -0.751 176.973 177.584 0.235 0.000 1.087 71 A CA -0.060 52.090 52.037 0.189 0.000 0.798 71 A CB 0.589 19.800 19.000 0.351 0.000 1.033 71 A HN 0.662 nan 8.150 nan 0.000 0.488 72 K N 0.344 120.840 120.400 0.160 0.000 2.482 72 K HA 0.383 4.801 4.320 0.163 0.000 0.251 72 K C -1.942 174.900 176.600 0.403 0.000 0.936 72 K CA -0.289 56.160 56.287 0.271 0.000 0.791 72 K CB 2.250 34.801 32.500 0.084 0.000 1.213 72 K HN 0.636 nan 8.250 nan 0.000 0.428 73 Y N 2.677 123.205 120.300 0.380 0.000 2.388 73 Y HA 0.406 5.031 4.550 0.125 0.000 0.328 73 Y C -1.193 174.984 175.900 0.462 0.000 0.963 73 Y CA -0.725 57.621 58.100 0.410 0.000 1.240 73 Y CB 0.951 39.527 38.460 0.194 0.000 1.118 73 Y HN 0.268 nan 8.280 nan 0.000 0.484 74 V N 5.230 125.337 119.914 0.321 0.000 2.604 74 V HA 0.654 4.872 4.120 0.163 0.000 0.305 74 V C -0.208 176.059 176.094 0.287 0.000 1.043 74 V CA -0.596 61.921 62.300 0.361 0.000 0.888 74 V CB 1.787 33.683 31.823 0.122 0.000 0.995 74 V HN 0.764 nan 8.190 nan 0.000 0.429 75 T N 2.706 117.398 114.554 0.229 0.000 2.843 75 T HA 0.425 4.873 4.350 0.163 0.000 0.302 75 T C -1.392 173.231 174.700 -0.130 0.000 1.232 75 T CA -0.337 61.758 62.100 -0.007 0.000 1.009 75 T CB 1.638 70.371 68.868 -0.224 0.000 1.254 75 T HN 0.895 nan 8.240 nan 0.000 0.504 76 C N 4.039 123.249 119.300 -0.151 0.000 2.298 76 C HA 0.702 5.260 4.460 0.163 0.000 0.323 76 C C 1.569 176.472 174.990 -0.146 0.000 1.284 76 C CA -0.281 58.643 59.018 -0.156 0.000 1.577 76 C CB -0.781 26.873 27.740 -0.143 0.000 2.249 76 C HN 0.761 nan 8.230 nan 0.000 0.497 77 V N 3.511 123.341 119.914 -0.140 0.000 3.660 77 V HA 0.372 4.590 4.120 0.163 0.000 0.276 77 V C 0.488 176.543 176.094 -0.064 0.000 1.317 77 V CA 0.788 63.022 62.300 -0.110 0.000 1.097 77 V CB -0.746 30.992 31.823 -0.141 0.000 0.863 77 V HN 0.984 nan 8.190 nan 0.000 0.438 78 S N -1.184 114.480 115.700 -0.060 0.000 2.535 78 S HA 0.759 5.326 4.470 0.163 0.000 0.272 78 S C 0.080 174.660 174.600 -0.034 0.000 1.149 78 S CA 0.371 58.550 58.200 -0.037 0.000 0.888 78 S CB 1.380 64.565 63.200 -0.024 0.000 1.110 78 S HN 2.054 nan 8.310 nan 0.000 0.463 79 G N 2.028 110.815 108.800 -0.022 0.000 2.512 79 G HA2 0.226 4.284 3.960 0.163 0.000 0.254 79 G HA3 0.226 4.284 3.960 0.163 0.000 0.254 79 G C -0.107 174.783 174.900 -0.017 0.000 1.199 79 G CA 0.416 45.508 45.100 -0.012 0.000 0.941 79 G HN 2.615 nan 8.290 nan 0.000 0.569 80 S N -1.806 113.890 115.700 -0.006 0.000 2.543 80 S HA 0.792 5.360 4.470 0.163 0.000 0.274 80 S C -0.715 173.902 174.600 0.028 0.000 1.149 80 S CA 0.453 58.654 58.200 0.001 0.000 0.866 80 S CB 1.544 64.757 63.200 0.023 0.000 1.111 80 S HN 2.440 nan 8.310 nan 0.000 0.457 81 V N -0.391 119.538 119.914 0.025 0.000 2.876 81 V HA 0.861 5.079 4.120 0.163 0.000 0.312 81 V C -0.982 175.224 176.094 0.186 0.000 1.085 81 V CA -1.135 61.227 62.300 0.103 0.000 0.945 81 V CB 1.576 33.366 31.823 -0.055 0.000 1.017 81 V HN 1.065 nan 8.190 nan 0.000 0.428 82 F N 3.921 123.964 119.950 0.155 0.000 2.390 82 F HA 0.524 5.150 4.527 0.165 0.000 0.361 82 F C 0.156 176.111 175.800 0.257 0.000 1.124 82 F CA -0.059 58.046 58.000 0.175 0.000 1.149 82 F CB 0.405 39.521 39.000 0.193 0.000 1.160 82 F HN 0.854 nan 8.300 nan 0.000 0.501 83 D N 5.536 125.831 120.400 -0.174 0.000 2.168 83 D HA 0.430 5.168 4.640 0.163 0.000 0.246 83 D C -1.340 174.832 176.300 -0.214 0.000 1.050 83 D CA -0.170 53.814 54.000 -0.026 0.000 0.857 83 D CB 2.164 42.998 40.800 0.057 0.000 1.169 83 D HN 0.338 nan 8.370 nan 0.000 0.453 84 V N 3.496 123.369 119.914 -0.068 0.000 2.735 84 V HA 0.394 4.612 4.120 0.163 0.000 0.310 84 V C -0.244 175.881 176.094 0.052 0.000 1.061 84 V CA -0.854 61.383 62.300 -0.105 0.000 0.913 84 V CB 2.085 33.708 31.823 -0.333 0.000 1.005 84 V HN 0.412 nan 8.190 nan 0.000 0.428 85 V N 5.646 125.608 119.914 0.081 0.000 2.680 85 V HA 0.772 4.990 4.120 0.163 0.000 0.309 85 V C -0.983 175.155 176.094 0.074 0.000 1.052 85 V CA -0.247 62.118 62.300 0.108 0.000 0.908 85 V CB 2.237 34.116 31.823 0.094 0.000 1.001 85 V HN 0.642 nan 8.190 nan 0.000 0.431 86 V N 4.991 124.927 119.914 0.037 0.000 2.588 86 V HA 0.427 4.645 4.120 0.163 0.000 0.304 86 V C -0.602 175.456 176.094 -0.061 0.000 1.042 86 V CA -0.715 61.567 62.300 -0.031 0.000 0.877 86 V CB 1.869 33.613 31.823 -0.132 0.000 0.996 86 V HN 0.927 nan 8.190 nan 0.000 0.425 87 D N 4.486 124.830 120.400 -0.094 0.000 2.359 87 D HA 0.209 4.946 4.640 0.163 0.000 0.250 87 D C 0.772 176.991 176.300 -0.135 0.000 1.264 87 D CA -0.155 53.808 54.000 -0.062 0.000 0.911 87 D CB 0.764 41.532 40.800 -0.053 0.000 1.056 87 D HN 0.636 nan 8.370 nan 0.000 0.499 88 I N 0.461 121.016 120.570 -0.025 0.000 3.914 88 I HA 0.306 4.574 4.170 0.163 0.000 0.333 88 I C 0.082 176.400 176.117 0.336 0.000 1.449 88 I CA -0.670 60.671 61.300 0.067 0.000 1.135 88 I CB 0.123 38.085 38.000 -0.064 0.000 1.073 88 I HN -0.123 nan 8.210 nan 0.000 0.401 89 R N 2.854 123.587 120.500 0.389 0.000 2.220 89 R HA 0.265 4.702 4.340 0.163 0.000 0.340 89 R C -0.259 176.287 176.300 0.410 0.000 1.076 89 R CA -0.393 55.935 56.100 0.381 0.000 0.920 89 R CB 0.505 31.061 30.300 0.426 0.000 1.062 89 R HN 0.277 nan 8.270 nan 0.000 0.469 90 E N 1.441 121.751 120.200 0.183 0.000 2.480 90 E HA -0.035 4.412 4.350 0.163 0.000 0.258 90 E C 1.130 177.668 176.600 -0.103 0.000 0.984 90 E CA 1.085 57.349 56.400 -0.227 0.000 0.930 90 E CB 0.967 30.539 29.700 -0.213 0.000 0.936 90 E HN 0.948 nan 8.360 nan 0.000 0.466 91 G N 2.980 111.621 108.800 -0.264 0.000 2.213 91 G HA2 -0.300 3.757 3.960 0.163 0.000 0.236 91 G HA3 -0.300 3.757 3.960 0.163 0.000 0.236 91 G C 0.530 175.327 174.900 -0.171 0.000 0.991 91 G CA 0.328 45.362 45.100 -0.109 0.000 0.629 91 G HN 0.584 nan 8.290 nan 0.000 0.517 92 S N 1.407 116.992 115.700 -0.191 0.000 2.549 92 S HA 0.422 4.989 4.470 0.163 0.000 0.286 92 S C -0.112 174.155 174.600 -0.554 0.000 1.314 92 S CA -0.022 57.742 58.200 -0.728 0.000 1.062 92 S CB 1.080 64.060 63.200 -0.367 0.000 0.865 92 S HN 0.089 nan 8.310 nan 0.000 0.498 93 P HA -0.056 nan 4.420 nan 0.000 0.220 93 P C 0.792 177.941 177.300 -0.253 0.000 1.144 93 P CA 1.194 64.066 63.100 -0.380 0.000 0.800 93 P CB -0.074 31.411 31.700 -0.358 0.000 0.772 94 T N -5.753 108.630 114.554 -0.285 0.000 3.266 94 T HA 0.219 4.667 4.350 0.163 0.000 0.278 94 T C 0.054 174.708 174.700 -0.076 0.000 1.010 94 T CA -0.728 61.272 62.100 -0.166 0.000 0.909 94 T CB -1.152 67.604 68.868 -0.186 0.000 1.122 94 T HN -0.167 nan 8.240 nan 0.000 0.536 95 F N 2.752 122.605 119.950 -0.160 0.000 2.629 95 F HA 0.397 5.022 4.527 0.163 0.000 0.377 95 F C 1.507 177.300 175.800 -0.011 0.000 1.101 95 F CA 1.325 59.291 58.000 -0.057 0.000 1.301 95 F CB -0.064 38.920 39.000 -0.027 0.000 1.062 95 F HN 0.486 nan 8.300 nan 0.000 0.583 96 G N 4.269 112.610 108.800 -0.766 0.000 2.179 96 G HA2 -0.303 3.755 3.960 0.163 0.000 0.260 96 G HA3 -0.303 3.755 3.960 0.163 0.000 0.260 96 G C 0.483 175.212 174.900 -0.284 0.000 0.977 96 G CA 0.244 44.982 45.100 -0.603 0.000 0.641 96 G HN 0.785 nan 8.290 nan 0.000 0.533 97 R N -0.198 120.180 120.500 -0.202 0.000 2.573 97 R HA 0.681 5.119 4.340 0.163 0.000 0.272 97 R C 0.343 176.601 176.300 -0.071 0.000 1.009 97 R CA -0.189 55.824 56.100 -0.144 0.000 1.059 97 R CB 0.898 31.084 30.300 -0.191 0.000 1.112 97 R HN 0.531 nan 8.270 nan 0.000 0.517 98 W N 0.186 121.362 121.300 -0.206 0.000 3.029 98 W HA 0.591 5.347 4.660 0.160 0.000 0.339 98 W C -1.414 174.999 176.519 -0.177 0.000 1.198 98 W CA -0.771 56.451 57.345 -0.205 0.000 1.148 98 W CB 1.068 30.379 29.460 -0.248 0.000 1.451 98 W HN 0.398 nan 8.180 nan 0.000 0.564 99 D N 0.193 120.614 120.400 0.035 0.000 2.579 99 D HA 0.593 5.331 4.640 0.163 0.000 0.257 99 D C -1.225 175.119 176.300 0.073 0.000 1.176 99 D CA -0.191 53.745 54.000 -0.108 0.000 0.914 99 D CB 2.594 43.295 40.800 -0.165 0.000 1.431 99 D HN 0.471 nan 8.370 nan 0.000 0.454 100 S N -0.796 114.875 115.700 -0.048 0.000 2.588 100 S HA 0.830 5.398 4.470 0.163 0.000 0.275 100 S C -0.853 173.623 174.600 -0.207 0.000 1.130 100 S CA -0.650 57.432 58.200 -0.198 0.000 0.855 100 S CB 1.365 64.329 63.200 -0.393 0.000 1.116 100 S HN 0.702 nan 8.310 nan 0.000 0.472 101 V N -0.967 118.787 119.914 -0.266 0.000 3.049 101 V HA 0.827 5.044 4.120 0.163 0.000 0.309 101 V C -1.230 174.760 176.094 -0.173 0.000 1.148 101 V CA -1.074 61.130 62.300 -0.160 0.000 0.990 101 V CB 1.508 33.280 31.823 -0.084 0.000 1.039 101 V HN 1.032 nan 8.190 nan 0.000 0.430 102 L N 3.793 124.972 121.223 -0.074 0.000 2.257 102 L HA 0.622 5.060 4.340 0.163 0.000 0.290 102 L C -0.669 176.184 176.870 -0.027 0.000 1.044 102 L CA -0.147 54.684 54.840 -0.015 0.000 0.810 102 L CB 0.411 42.494 42.059 0.040 0.000 1.193 102 L HN 0.717 nan 8.230 nan 0.000 0.425 103 L N 5.721 126.925 121.223 -0.031 0.000 2.272 103 L HA 0.573 5.011 4.340 0.163 0.000 0.289 103 L C -0.826 176.012 176.870 -0.053 0.000 1.032 103 L CA -0.601 54.208 54.840 -0.052 0.000 0.810 103 L CB 1.377 43.395 42.059 -0.070 0.000 1.205 103 L HN 0.724 nan 8.230 nan 0.000 0.422 104 D N 0.170 120.532 120.400 -0.063 0.000 2.643 104 D HA 0.146 4.884 4.640 0.163 0.000 0.283 104 D C -0.346 175.909 176.300 -0.075 0.000 1.242 104 D CA -0.683 53.283 54.000 -0.057 0.000 0.863 104 D CB 0.880 41.662 40.800 -0.030 0.000 1.382 104 D HN 0.410 nan 8.370 nan 0.000 0.444 105 D N -0.996 119.368 120.400 -0.060 0.000 2.319 105 D HA -0.019 4.719 4.640 0.163 0.000 0.230 105 D C 0.730 176.994 176.300 -0.060 0.000 1.094 105 D CA 0.479 54.444 54.000 -0.059 0.000 0.856 105 D CB 0.309 41.087 40.800 -0.037 0.000 0.915 105 D HN 0.235 nan 8.370 nan 0.000 0.517 106 Q N 0.268 120.029 119.800 -0.065 0.000 2.389 106 Q HA 0.052 4.490 4.340 0.163 0.000 0.198 106 Q C 1.130 177.073 176.000 -0.094 0.000 0.967 106 Q CA 0.778 56.544 55.803 -0.062 0.000 0.863 106 Q CB -0.090 28.623 28.738 -0.041 0.000 0.987 106 Q HN 0.296 nan 8.270 nan 0.000 0.557 107 D N 0.685 121.026 120.400 -0.098 0.000 2.333 107 D HA 0.054 4.792 4.640 0.163 0.000 0.208 107 D C -0.036 176.150 176.300 -0.191 0.000 0.984 107 D CA 0.073 53.999 54.000 -0.124 0.000 0.873 107 D CB 0.292 41.040 40.800 -0.087 0.000 0.935 107 D HN 0.186 nan 8.370 nan 0.000 0.521 108 R N 0.704 121.088 120.500 -0.194 0.000 3.525 108 R HA -0.181 4.257 4.340 0.163 0.000 0.276 108 R C 0.087 176.249 176.300 -0.231 0.000 1.116 108 R CA 0.404 56.339 56.100 -0.274 0.000 0.745 108 R CB -1.753 28.223 30.300 -0.540 0.000 1.185 108 R HN 0.261 nan 8.270 nan 0.000 0.454 109 R N 0.085 120.505 120.500 -0.134 0.000 2.738 109 R HA 0.291 4.729 4.340 0.163 0.000 0.275 109 R C 0.344 176.630 176.300 -0.023 0.000 1.121 109 R CA 0.257 56.312 56.100 -0.075 0.000 1.207 109 R CB 0.564 30.826 30.300 -0.063 0.000 1.141 109 R HN -0.034 nan 8.270 nan 0.000 0.571 110 T N 0.775 115.327 114.554 -0.002 0.000 2.909 110 T HA 0.418 4.866 4.350 0.163 0.000 0.299 110 T C -0.879 173.797 174.700 -0.041 0.000 1.073 110 T CA -0.597 61.507 62.100 0.007 0.000 0.999 110 T CB 1.516 70.386 68.868 0.005 0.000 1.098 110 T HN 0.382 nan 8.240 nan 0.000 0.477 111 I N 2.752 123.315 120.570 -0.012 0.000 2.404 111 I HA 0.534 4.802 4.170 0.163 0.000 0.293 111 I C -1.466 174.708 176.117 0.096 0.000 0.992 111 I CA -1.059 60.261 61.300 0.034 0.000 1.149 111 I CB 1.022 39.053 38.000 0.051 0.000 1.315 111 I HN 0.670 nan 8.210 nan 0.000 0.446 112 Y N 7.514 127.872 120.300 0.098 0.000 2.328 112 Y HA 0.519 5.161 4.550 0.154 0.000 0.337 112 Y C -1.110 174.993 175.900 0.337 0.000 1.008 112 Y CA -0.620 57.664 58.100 0.306 0.000 1.129 112 Y CB 1.331 40.132 38.460 0.568 0.000 1.185 112 Y HN 0.244 nan 8.280 nan 0.000 0.476 113 V N 7.302 127.016 119.914 -0.334 0.000 2.334 113 V HA 0.282 4.499 4.120 0.163 0.000 0.281 113 V C 0.017 175.821 176.094 -0.484 0.000 1.016 113 V CA -0.599 61.533 62.300 -0.281 0.000 0.832 113 V CB 0.664 32.378 31.823 -0.182 0.000 0.999 113 V HN 0.935 nan 8.190 nan 0.000 0.439 114 S N 3.662 119.196 115.700 -0.276 0.000 2.617 114 S HA 0.337 4.905 4.470 0.163 0.000 0.259 114 S C 0.051 174.699 174.600 0.080 0.000 1.301 114 S CA -0.674 57.496 58.200 -0.050 0.000 0.984 114 S CB 0.512 63.907 63.200 0.326 0.000 0.954 114 S HN 0.678 nan 8.310 nan 0.000 0.572 115 E N 0.457 120.764 120.200 0.178 0.000 2.529 115 E HA 0.403 4.851 4.350 0.163 0.000 0.259 115 E C 1.284 177.953 176.600 0.115 0.000 0.966 115 E CA 1.408 57.890 56.400 0.137 0.000 0.937 115 E CB -0.332 29.440 29.700 0.119 0.000 0.923 115 E HN 1.111 nan 8.360 nan 0.000 0.468 116 G N 2.125 110.997 108.800 0.120 0.000 2.159 116 G HA2 -0.276 3.781 3.960 0.163 0.000 0.256 116 G HA3 -0.276 3.781 3.960 0.163 0.000 0.256 116 G C 0.043 175.030 174.900 0.145 0.000 0.977 116 G CA -0.033 45.152 45.100 0.141 0.000 0.652 116 G HN 0.349 nan 8.290 nan 0.000 0.531 117 L N 0.308 121.621 121.223 0.149 0.000 2.387 117 L HA 0.796 5.234 4.340 0.163 0.000 0.266 117 L C 0.883 177.858 176.870 0.175 0.000 1.059 117 L CA -0.500 54.415 54.840 0.126 0.000 0.801 117 L CB 1.601 43.723 42.059 0.104 0.000 1.223 117 L HN 0.290 nan 8.230 nan 0.000 0.456 118 A N 0.651 123.551 122.820 0.134 0.000 2.306 118 A HA 0.568 4.986 4.320 0.163 0.000 0.330 118 A C -1.036 176.679 177.584 0.218 0.000 1.146 118 A CA -0.300 51.862 52.037 0.210 0.000 0.827 118 A CB 0.833 19.911 19.000 0.129 0.000 1.178 118 A HN 0.832 nan 8.150 nan 0.000 0.490 119 H N 0.170 119.309 119.070 0.114 0.000 2.894 119 H HA 0.625 5.278 4.556 0.162 0.000 0.367 119 H C -0.597 174.750 175.328 0.032 0.000 1.144 119 H CA 0.109 56.203 56.048 0.076 0.000 1.180 119 H CB 2.066 31.874 29.762 0.076 0.000 1.758 119 H HN 1.080 nan 8.280 nan 0.000 0.541 120 G N 2.436 110.924 108.800 -0.520 0.000 2.646 120 G HA2 0.486 4.544 3.960 0.163 0.000 0.291 120 G HA3 0.486 4.544 3.960 0.163 0.000 0.291 120 G C -2.029 172.749 174.900 -0.203 0.000 1.445 120 G CA -0.663 44.173 45.100 -0.441 0.000 0.814 120 G HN 0.526 nan 8.290 nan 0.000 0.495 121 F N -1.058 118.781 119.950 -0.185 0.000 2.645 121 F HA 0.853 5.484 4.527 0.173 0.000 0.310 121 F C -1.768 174.009 175.800 -0.037 0.000 1.102 121 F CA -1.724 56.290 58.000 0.023 0.000 0.952 121 F CB 1.995 40.985 39.000 -0.016 0.000 1.326 121 F HN 0.534 nan 8.300 nan 0.000 0.456 122 L N 2.968 124.425 121.223 0.389 0.000 2.325 122 L HA 0.878 5.316 4.340 0.163 0.000 0.281 122 L C -0.432 176.631 176.870 0.323 0.000 1.004 122 L CA -0.743 54.201 54.840 0.174 0.000 0.823 122 L CB 1.129 43.282 42.059 0.157 0.000 1.236 122 L HN 1.021 nan 8.230 nan 0.000 0.415 123 A N 5.525 128.500 122.820 0.258 0.000 2.450 123 A HA 0.415 4.833 4.320 0.163 0.000 0.255 123 A C 0.654 178.312 177.584 0.122 0.000 1.096 123 A CA -0.167 51.998 52.037 0.213 0.000 0.778 123 A CB 0.119 19.232 19.000 0.188 0.000 1.031 123 A HN 0.948 nan 8.150 nan 0.000 0.494 124 L N 0.744 122.032 121.223 0.107 0.000 2.513 124 L HA 0.140 4.577 4.340 0.163 0.000 0.222 124 L C 0.838 177.735 176.870 0.045 0.000 1.096 124 L CA 0.562 55.446 54.840 0.074 0.000 0.857 124 L CB -0.152 41.960 42.059 0.088 0.000 1.026 124 L HN 0.754 nan 8.230 nan 0.000 0.469 125 Q N -0.787 119.039 119.800 0.043 0.000 2.456 125 Q HA 0.281 4.719 4.340 0.163 0.000 0.283 125 Q C -1.268 174.749 176.000 0.028 0.000 1.084 125 Q CA -1.018 54.801 55.803 0.027 0.000 0.801 125 Q CB 2.440 31.190 28.738 0.020 0.000 1.434 125 Q HN -0.076 nan 8.270 nan 0.000 0.419 126 D N 0.941 121.353 120.400 0.020 0.000 2.400 126 D HA 0.008 4.745 4.640 0.163 0.000 0.238 126 D C -0.173 176.138 176.300 0.019 0.000 1.157 126 D CA 0.659 54.670 54.000 0.019 0.000 0.889 126 D CB 0.301 41.109 40.800 0.013 0.000 1.199 126 D HN 0.594 nan 8.370 nan 0.000 0.436 127 N N -0.327 118.386 118.700 0.022 0.000 2.738 127 N HA -0.184 4.653 4.740 0.163 0.000 0.249 127 N C -1.156 174.363 175.510 0.014 0.000 1.047 127 N CA 0.403 53.464 53.050 0.018 0.000 0.707 127 N CB -0.472 38.021 38.487 0.011 0.000 0.937 127 N HN 0.109 nan 8.380 nan 0.000 0.545 128 S N 0.526 116.240 115.700 0.024 0.000 2.430 128 S HA 0.305 4.873 4.470 0.163 0.000 0.289 128 S C 0.239 174.838 174.600 -0.003 0.000 1.143 128 S CA -0.411 57.793 58.200 0.005 0.000 1.067 128 S CB 1.277 64.487 63.200 0.016 0.000 0.964 128 S HN 0.167 nan 8.310 nan 0.000 0.485 129 T N 3.401 117.937 114.554 -0.030 0.000 2.767 129 T HA 0.468 4.916 4.350 0.163 0.000 0.284 129 T C -0.263 174.392 174.700 -0.075 0.000 0.973 129 T CA -0.465 61.617 62.100 -0.029 0.000 0.996 129 T CB 0.968 69.820 68.868 -0.026 0.000 0.927 129 T HN 0.296 nan 8.240 nan 0.000 0.456 130 V N 4.628 124.511 119.914 -0.051 0.000 2.495 130 V HA 0.564 4.782 4.120 0.163 0.000 0.298 130 V C -0.236 175.912 176.094 0.090 0.000 1.031 130 V CA -0.850 61.412 62.300 -0.063 0.000 0.871 130 V CB 1.810 33.486 31.823 -0.244 0.000 0.988 130 V HN 0.871 nan 8.190 nan 0.000 0.432 131 M N 6.155 125.804 119.600 0.081 0.000 2.456 131 M HA 0.703 5.281 4.480 0.163 0.000 0.324 131 M C -1.823 174.745 176.300 0.448 0.000 1.124 131 M CA -0.611 54.781 55.300 0.154 0.000 0.959 131 M CB 1.957 34.533 32.600 -0.039 0.000 1.692 131 M HN 0.777 nan 8.290 nan 0.000 0.444 132 Y N 2.821 123.317 120.300 0.327 0.000 2.441 132 Y HA 0.631 5.285 4.550 0.173 0.000 0.334 132 Y C -1.919 174.190 175.900 0.347 0.000 1.061 132 Y CA -1.425 56.926 58.100 0.420 0.000 1.032 132 Y CB 0.732 39.372 38.460 0.300 0.000 1.266 132 Y HN 0.513 nan 8.280 nan 0.000 0.441 133 L N 3.621 125.101 121.223 0.427 0.000 2.371 133 L HA 0.524 4.962 4.340 0.163 0.000 0.272 133 L C -0.448 176.569 176.870 0.244 0.000 1.124 133 L CA -0.442 54.505 54.840 0.179 0.000 0.816 133 L CB 0.756 42.798 42.059 -0.028 0.000 1.129 133 L HN 0.783 nan 8.230 nan 0.000 0.448 134 C N 0.652 120.042 119.300 0.149 0.000 2.455 134 C HA 0.250 4.808 4.460 0.163 0.000 0.320 134 C C 1.374 176.440 174.990 0.127 0.000 1.226 134 C CA -0.625 58.510 59.018 0.195 0.000 1.569 134 C CB 1.669 29.516 27.740 0.178 0.000 2.200 134 C HN 0.946 nan 8.230 nan 0.000 0.491 135 S N 0.841 116.639 115.700 0.163 0.000 2.562 135 S HA 0.341 4.909 4.470 0.163 0.000 0.221 135 S C 0.368 175.039 174.600 0.118 0.000 0.975 135 S CA 0.553 58.834 58.200 0.135 0.000 0.918 135 S CB 0.022 63.344 63.200 0.203 0.000 0.772 135 S HN 1.183 nan 8.310 nan 0.000 0.531 136 A N 0.484 123.376 122.820 0.121 0.000 2.549 136 A HA 0.629 5.047 4.320 0.163 0.000 0.297 136 A C -0.707 176.940 177.584 0.104 0.000 1.061 136 A CA -0.901 51.198 52.037 0.103 0.000 0.690 136 A CB 1.003 20.065 19.000 0.104 0.000 1.287 136 A HN 0.363 nan 8.150 nan 0.000 0.402 137 E N 0.437 120.689 120.200 0.087 0.000 2.408 137 E HA 0.121 4.569 4.350 0.163 0.000 0.259 137 E C -0.769 175.922 176.600 0.152 0.000 1.110 137 E CA -0.269 56.194 56.400 0.104 0.000 0.929 137 E CB 0.455 30.201 29.700 0.078 0.000 0.971 137 E HN 0.578 nan 8.360 nan 0.000 0.438 138 Y N 2.783 123.094 120.300 0.018 0.000 2.944 138 Y HA -0.148 4.503 4.550 0.169 0.000 0.340 138 Y C -0.188 175.704 175.900 -0.012 0.000 1.275 138 Y CA 0.379 58.483 58.100 0.006 0.000 1.590 138 Y CB -0.033 38.428 38.460 0.001 0.000 1.218 138 Y HN 0.350 nan 8.280 nan 0.000 0.576 139 N N 8.610 127.176 118.700 -0.222 0.000 2.675 139 N HA 0.252 5.090 4.740 0.163 0.000 0.254 139 N C -2.401 172.841 175.510 -0.446 0.000 1.224 139 N CA -1.836 51.014 53.050 -0.333 0.000 0.777 139 N CB 1.328 39.729 38.487 -0.144 0.000 1.256 139 N HN 0.281 nan 8.380 nan 0.000 0.531 140 P HA -0.127 nan 4.420 nan 0.000 0.220 140 P C 0.760 177.855 177.300 -0.341 0.000 1.148 140 P CA 1.143 63.941 63.100 -0.504 0.000 0.803 140 P CB 0.632 32.024 31.700 -0.513 0.000 0.782 141 Q N -0.494 119.138 119.800 -0.282 0.000 2.297 141 Q HA -0.015 4.423 4.340 0.163 0.000 0.204 141 Q C 1.990 177.849 176.000 -0.235 0.000 0.962 141 Q CA 0.921 56.608 55.803 -0.193 0.000 0.879 141 Q CB -0.117 28.555 28.738 -0.112 0.000 0.947 141 Q HN 0.326 nan 8.270 nan 0.000 0.462 142 R N -0.017 120.310 120.500 -0.288 0.000 2.397 142 R HA 0.159 4.596 4.340 0.163 0.000 0.241 142 R C -0.228 175.784 176.300 -0.480 0.000 0.914 142 R CA 0.045 55.999 56.100 -0.242 0.000 1.071 142 R CB 0.714 30.962 30.300 -0.086 0.000 1.116 142 R HN 0.172 nan 8.270 nan 0.000 0.524 143 E N 0.749 120.560 120.200 -0.648 0.000 2.175 143 E HA 0.276 4.723 4.350 0.163 0.000 0.278 143 E C -0.580 175.477 176.600 -0.906 0.000 0.969 143 E CA -0.338 55.701 56.400 -0.600 0.000 0.796 143 E CB 1.281 30.825 29.700 -0.261 0.000 1.104 143 E HN 0.130 nan 8.360 nan 0.000 0.395 144 H N 0.387 119.146 119.070 -0.518 0.000 2.941 144 H HA 0.488 5.143 4.556 0.164 0.000 0.344 144 H C -0.686 174.502 175.328 -0.234 0.000 1.235 144 H CA -0.806 54.976 56.048 -0.444 0.000 1.149 144 H CB 2.142 31.538 29.762 -0.611 0.000 1.885 144 H HN 0.392 nan 8.280 nan 0.000 0.558 145 T N 1.436 116.095 114.554 0.175 0.000 2.907 145 T HA 0.606 5.053 4.350 0.163 0.000 0.292 145 T C 0.096 175.012 174.700 0.360 0.000 1.043 145 T CA -0.634 61.651 62.100 0.310 0.000 1.003 145 T CB 1.496 70.507 68.868 0.238 0.000 1.084 145 T HN 0.295 nan 8.240 nan 0.000 0.483 146 I N 1.016 121.786 120.570 0.335 0.000 2.498 146 I HA 0.327 4.595 4.170 0.163 0.000 0.290 146 I C 0.452 176.659 176.117 0.151 0.000 1.032 146 I CA -0.936 60.522 61.300 0.263 0.000 1.073 146 I CB 1.677 39.846 38.000 0.282 0.000 1.251 146 I HN 0.749 nan 8.210 nan 0.000 0.426 147 C N 5.589 124.962 119.300 0.121 0.000 2.409 147 C HA 0.098 4.656 4.460 0.163 0.000 0.398 147 C C 1.869 176.887 174.990 0.045 0.000 1.507 147 C CA 0.323 59.379 59.018 0.064 0.000 1.460 147 C CB -0.788 26.989 27.740 0.062 0.000 2.472 147 C HN 0.973 nan 8.230 nan 0.000 0.614 148 A N 4.325 127.148 122.820 0.004 0.000 2.067 148 A HA -0.037 4.381 4.320 0.163 0.000 0.219 148 A C 1.939 179.642 177.584 0.199 0.000 1.158 148 A CA 1.943 54.017 52.037 0.061 0.000 0.661 148 A CB -0.554 18.342 19.000 -0.174 0.000 0.801 148 A HN 1.220 nan 8.150 nan 0.000 0.452 149 T N -2.117 112.480 114.554 0.072 0.000 3.223 149 T HA 0.136 4.584 4.350 0.163 0.000 0.259 149 T C 0.203 174.929 174.700 0.044 0.000 1.015 149 T CA -0.107 62.045 62.100 0.088 0.000 0.908 149 T CB -0.436 68.445 68.868 0.022 0.000 1.054 149 T HN 0.395 nan 8.240 nan 0.000 0.567 150 D N 3.284 123.704 120.400 0.034 0.000 2.533 150 D HA -0.012 4.725 4.640 0.163 0.000 0.236 150 D C -1.067 175.238 176.300 0.009 0.000 1.137 150 D CA -0.994 53.025 54.000 0.032 0.000 0.867 150 D CB 1.556 42.380 40.800 0.039 0.000 1.170 150 D HN 0.133 nan 8.370 nan 0.000 0.474 151 P HA -0.063 nan 4.420 nan 0.000 0.225 151 P C 1.184 178.497 177.300 0.023 0.000 1.156 151 P CA 0.629 63.742 63.100 0.021 0.000 0.787 151 P CB 0.286 32.004 31.700 0.030 0.000 0.802 152 T N 0.592 115.174 114.554 0.046 0.000 2.809 152 T HA 0.023 4.471 4.350 0.163 0.000 0.260 152 T C 1.927 176.622 174.700 -0.008 0.000 1.039 152 T CA 0.894 63.030 62.100 0.060 0.000 1.141 152 T CB -0.680 68.283 68.868 0.159 0.000 0.869 152 T HN 0.047 nan 8.240 nan 0.000 0.437 153 L N 0.884 122.045 121.223 -0.104 0.000 2.093 153 L HA 0.075 4.512 4.340 0.163 0.000 0.208 153 L C 1.757 178.549 176.870 -0.130 0.000 1.085 153 L CA 0.688 55.402 54.840 -0.210 0.000 0.755 153 L CB -0.775 41.053 42.059 -0.386 0.000 0.904 153 L HN 0.335 nan 8.230 nan 0.000 0.435 154 A N -0.208 122.536 122.820 -0.127 0.000 2.687 154 A HA -0.153 4.264 4.320 0.163 0.000 0.299 154 A C 0.359 177.779 177.584 -0.274 0.000 1.497 154 A CA 0.217 52.195 52.037 -0.098 0.000 0.751 154 A CB -2.379 16.636 19.000 0.024 0.000 1.048 154 A HN 0.094 nan 8.150 nan 0.000 0.464 155 V N 0.879 120.380 119.914 -0.688 0.000 2.585 155 V HA 0.166 4.384 4.120 0.163 0.000 0.296 155 V C 0.966 176.424 176.094 -1.061 0.000 1.035 155 V CA 0.791 62.177 62.300 -1.524 0.000 1.084 155 V CB 1.315 32.109 31.823 -1.715 0.000 0.953 155 V HN 0.598 nan 8.190 nan 0.000 0.483 156 D N 5.099 124.917 120.400 -0.970 0.000 2.631 156 D HA 0.150 4.888 4.640 0.163 0.000 0.227 156 D C -0.259 175.770 176.300 -0.451 0.000 1.146 156 D CA -0.489 53.289 54.000 -0.369 0.000 1.009 156 D CB -0.083 40.735 40.800 0.029 0.000 1.057 156 D HN 0.462 nan 8.370 nan 0.000 0.509 157 W N 3.014 124.113 121.300 -0.334 0.000 2.308 157 W HA 0.198 4.954 4.660 0.159 0.000 0.324 157 W C -1.448 174.819 176.519 -0.420 0.000 1.387 157 W CA -1.728 55.372 57.345 -0.408 0.000 1.250 157 W CB 0.387 29.694 29.460 -0.255 0.000 1.257 157 W HN 0.285 nan 8.180 nan 0.000 0.554 158 P HA 0.075 nan 4.420 nan 0.000 0.231 158 P C -0.282 176.942 177.300 -0.126 0.000 1.811 158 P CA 0.051 62.986 63.100 -0.275 0.000 1.051 158 P CB -0.160 31.295 31.700 -0.409 0.000 1.951 159 L N 1.638 122.822 121.223 -0.064 0.000 2.559 159 L HA 0.008 4.445 4.340 0.163 0.000 0.282 159 L C 0.690 177.533 176.870 -0.046 0.000 1.232 159 L CA 0.130 54.941 54.840 -0.049 0.000 0.885 159 L CB 0.366 42.400 42.059 -0.041 0.000 1.131 159 L HN 0.066 nan 8.230 nan 0.000 0.498 160 V N 2.297 122.186 119.914 -0.041 0.000 2.288 160 V HA 0.140 4.358 4.120 0.163 0.000 0.266 160 V C -0.576 175.501 176.094 -0.029 0.000 1.048 160 V CA -0.457 61.826 62.300 -0.029 0.000 0.842 160 V CB 0.901 32.713 31.823 -0.019 0.000 1.064 160 V HN 0.710 nan 8.190 nan 0.000 0.472 161 D N 3.809 124.193 120.400 -0.026 0.000 3.018 161 D HA 0.510 5.248 4.640 0.163 0.000 0.331 161 D C 1.259 177.543 176.300 -0.025 0.000 1.334 161 D CA 0.425 54.411 54.000 -0.023 0.000 0.900 161 D CB 0.853 41.643 40.800 -0.017 0.000 1.059 161 D HN 0.716 nan 8.370 nan 0.000 0.498 162 G N 0.253 109.035 108.800 -0.031 0.000 2.217 162 G HA2 -0.223 3.834 3.960 0.163 0.000 0.246 162 G HA3 -0.223 3.834 3.960 0.163 0.000 0.246 162 G C 0.673 175.554 174.900 -0.031 0.000 0.990 162 G CA -0.233 44.849 45.100 -0.029 0.000 0.627 162 G HN 0.737 nan 8.290 nan 0.000 0.522 163 A N 0.562 123.363 122.820 -0.033 0.000 2.445 163 A HA 0.772 5.190 4.320 0.163 0.000 0.242 163 A C 1.205 178.759 177.584 -0.049 0.000 1.075 163 A CA 1.073 53.088 52.037 -0.036 0.000 0.777 163 A CB 0.216 19.196 19.000 -0.034 0.000 1.013 163 A HN 2.176 nan 8.150 nan 0.000 0.493 164 A N 3.358 126.147 122.820 -0.051 0.000 2.561 164 A HA 0.469 4.886 4.320 0.163 0.000 0.234 164 A C -1.600 175.930 177.584 -0.091 0.000 1.055 164 A CA -0.518 51.478 52.037 -0.069 0.000 0.756 164 A CB -0.646 18.318 19.000 -0.061 0.000 0.986 164 A HN 0.739 nan 8.150 nan 0.000 0.505 165 P HA 0.187 nan 4.420 nan 0.000 0.274 165 P C -0.334 176.880 177.300 -0.143 0.000 1.237 165 P CA -0.274 62.726 63.100 -0.166 0.000 0.793 165 P CB 1.011 32.542 31.700 -0.282 0.000 0.977 166 S N 1.291 116.913 115.700 -0.131 0.000 2.438 166 S HA 0.497 5.065 4.470 0.163 0.000 0.293 166 S C -0.422 174.101 174.600 -0.129 0.000 1.141 166 S CA -0.648 57.490 58.200 -0.104 0.000 1.080 166 S CB -0.755 62.401 63.200 -0.073 0.000 0.978 166 S HN 0.274 nan 8.310 nan 0.000 0.479 167 L N 3.716 124.869 121.223 -0.115 0.000 2.319 167 L HA 0.569 5.007 4.340 0.163 0.000 0.267 167 L C 0.601 177.426 176.870 -0.075 0.000 1.011 167 L CA -0.998 53.769 54.840 -0.121 0.000 0.818 167 L CB 2.221 44.203 42.059 -0.128 0.000 1.316 167 L HN 0.786 nan 8.230 nan 0.000 0.432 168 S N -1.177 114.487 115.700 -0.061 0.000 2.589 168 S HA 0.049 4.617 4.470 0.163 0.000 0.265 168 S C 0.462 175.049 174.600 -0.023 0.000 1.342 168 S CA -0.569 57.613 58.200 -0.030 0.000 1.005 168 S CB 0.818 64.010 63.200 -0.012 0.000 0.909 168 S HN 0.614 nan 8.310 nan 0.000 0.555 169 D N 0.818 121.211 120.400 -0.013 0.000 2.123 169 D HA -0.132 4.605 4.640 0.163 0.000 0.196 169 D C 1.998 178.298 176.300 0.000 0.000 0.992 169 D CA 1.391 55.386 54.000 -0.008 0.000 0.833 169 D CB -0.329 40.469 40.800 -0.004 0.000 0.954 169 D HN 0.704 nan 8.370 nan 0.000 0.455 170 R N 0.631 121.135 120.500 0.006 0.000 2.080 170 R HA -0.150 4.287 4.340 0.163 0.000 0.236 170 R C 1.442 177.762 176.300 0.033 0.000 1.137 170 R CA 1.766 57.876 56.100 0.017 0.000 0.943 170 R CB 0.017 30.324 30.300 0.012 0.000 0.846 170 R HN 0.013 nan 8.270 nan 0.000 0.431 171 D N -0.026 120.395 120.400 0.035 0.000 2.178 171 D HA -0.071 4.667 4.640 0.163 0.000 0.202 171 D C 1.647 177.942 176.300 -0.009 0.000 0.974 171 D CA 1.311 55.330 54.000 0.031 0.000 0.841 171 D CB -0.154 40.643 40.800 -0.006 0.000 0.953 171 D HN 0.423 nan 8.370 nan 0.000 0.478 172 A N 0.703 123.510 122.820 -0.021 0.000 2.015 172 A HA 0.054 4.471 4.320 0.163 0.000 0.219 172 A C 2.094 179.676 177.584 -0.004 0.000 1.163 172 A CA 1.626 53.648 52.037 -0.026 0.000 0.646 172 A CB -0.237 18.745 19.000 -0.030 0.000 0.806 172 A HN 0.206 nan 8.150 nan 0.000 0.448 173 A N -0.801 122.025 122.820 0.009 0.000 2.275 173 A HA 0.630 5.047 4.320 0.163 0.000 0.212 173 A C 1.175 178.781 177.584 0.038 0.000 1.201 173 A CA 0.521 52.570 52.037 0.020 0.000 0.843 173 A CB -0.760 18.251 19.000 0.019 0.000 0.873 173 A HN 0.920 nan 8.150 nan 0.000 0.492 174 A N 2.063 124.911 122.820 0.047 0.000 2.546 174 A HA 0.474 4.892 4.320 0.163 0.000 0.243 174 A C -1.875 175.757 177.584 0.081 0.000 1.063 174 A CA -0.766 51.318 52.037 0.078 0.000 0.757 174 A CB -0.276 18.779 19.000 0.091 0.000 0.991 174 A HN 0.360 nan 8.150 nan 0.000 0.503 175 P HA 0.164 nan 4.420 nan 0.000 0.272 175 P C 0.193 177.562 177.300 0.114 0.000 1.240 175 P CA -0.210 62.946 63.100 0.092 0.000 0.791 175 P CB 0.558 32.313 31.700 0.092 0.000 0.978 176 S N 0.502 116.262 115.700 0.100 0.000 2.584 176 S HA 0.006 4.574 4.470 0.163 0.000 0.270 176 S C 1.097 175.810 174.600 0.188 0.000 1.346 176 S CA -0.410 57.866 58.200 0.127 0.000 1.018 176 S CB -0.219 63.038 63.200 0.095 0.000 0.899 176 S HN 0.376 nan 8.310 nan 0.000 0.542 177 F N 1.434 121.407 119.950 0.038 0.000 2.120 177 F HA -0.119 4.506 4.527 0.163 0.000 0.300 177 F C 2.395 178.225 175.800 0.049 0.000 1.095 177 F CA 2.080 60.100 58.000 0.033 0.000 1.249 177 F CB -0.797 38.203 39.000 -0.000 0.000 0.995 177 F HN 0.976 nan 8.300 nan 0.000 0.480 178 E N -0.147 120.058 120.200 0.010 0.000 2.070 178 E HA -0.270 4.178 4.350 0.163 0.000 0.197 178 E C 1.882 178.433 176.600 -0.081 0.000 1.004 178 E CA 1.886 58.235 56.400 -0.084 0.000 0.805 178 E CB -0.241 29.459 29.700 0.000 0.000 0.744 178 E HN 0.352 nan 8.360 nan 0.000 0.451 179 D N -0.217 120.176 120.400 -0.012 0.000 2.144 179 D HA -0.128 4.609 4.640 0.163 0.000 0.199 179 D C 2.029 178.324 176.300 -0.008 0.000 0.984 179 D CA 0.976 54.975 54.000 -0.001 0.000 0.834 179 D CB -0.106 40.712 40.800 0.029 0.000 0.955 179 D HN 0.120 nan 8.370 nan 0.000 0.465 180 V N 0.892 120.812 119.914 0.010 0.000 2.427 180 V HA -0.194 4.023 4.120 0.163 0.000 0.248 180 V C 2.370 178.432 176.094 -0.052 0.000 1.051 180 V CA 1.381 63.703 62.300 0.036 0.000 1.048 180 V CB -0.374 31.549 31.823 0.166 0.000 0.666 180 V HN 0.143 nan 8.190 nan 0.000 0.456 181 R N 0.483 120.872 120.500 -0.186 0.000 2.096 181 R HA -0.104 4.334 4.340 0.163 0.000 0.235 181 R C 2.318 178.555 176.300 -0.105 0.000 1.127 181 R CA 1.457 57.440 56.100 -0.195 0.000 0.968 181 R CB -0.520 29.593 30.300 -0.313 0.000 0.861 181 R HN 0.532 nan 8.270 nan 0.000 0.440 182 A N 0.849 123.621 122.820 -0.081 0.000 2.119 182 A HA -0.094 4.324 4.320 0.163 0.000 0.217 182 A C 2.104 179.667 177.584 -0.034 0.000 1.153 182 A CA 1.329 53.336 52.037 -0.050 0.000 0.692 182 A CB -0.247 18.730 19.000 -0.038 0.000 0.799 182 A HN 0.396 nan 8.150 nan 0.000 0.458 183 S N -1.692 113.990 115.700 -0.029 0.000 2.461 183 S HA 0.302 4.869 4.470 0.163 0.000 0.228 183 S C 1.603 176.191 174.600 -0.021 0.000 1.005 183 S CA 1.221 59.408 58.200 -0.022 0.000 0.942 183 S CB -0.436 62.749 63.200 -0.024 0.000 0.776 183 S HN 1.839 nan 8.310 nan 0.000 0.514 184 G N 1.039 109.829 108.800 -0.017 0.000 2.184 184 G HA2 -0.245 3.812 3.960 0.163 0.000 0.264 184 G HA3 -0.245 3.812 3.960 0.163 0.000 0.264 184 G C 0.558 175.468 174.900 0.016 0.000 0.975 184 G CA 0.507 45.604 45.100 -0.006 0.000 0.642 184 G HN 0.544 nan 8.290 nan 0.000 0.536 185 L N 0.010 121.248 121.223 0.024 0.000 2.418 185 L HA 0.302 4.740 4.340 0.163 0.000 0.218 185 L C 1.719 178.706 176.870 0.194 0.000 1.125 185 L CA 0.101 54.987 54.840 0.077 0.000 0.835 185 L CB -0.145 41.894 42.059 -0.033 0.000 0.953 185 L HN 0.237 nan 8.230 nan 0.000 0.454 186 L N 1.618 122.900 121.223 0.098 0.000 2.426 186 L HA 0.159 4.597 4.340 0.163 0.000 0.271 186 L C -1.817 175.098 176.870 0.075 0.000 1.169 186 L CA -1.711 53.149 54.840 0.034 0.000 0.836 186 L CB -0.006 42.057 42.059 0.006 0.000 1.112 186 L HN -0.116 nan 8.230 nan 0.000 0.465 187 P HA 0.205 nan 4.420 nan 0.000 0.274 187 P C -0.981 176.381 177.300 0.103 0.000 1.237 187 P CA -0.463 62.692 63.100 0.092 0.000 0.793 187 P CB 0.695 32.453 31.700 0.097 0.000 0.977 188 R N 0.919 121.475 120.500 0.093 0.000 2.404 188 R HA 0.112 4.550 4.340 0.163 0.000 0.291 188 R C 1.353 177.761 176.300 0.180 0.000 1.025 188 R CA -0.557 55.613 56.100 0.117 0.000 0.991 188 R CB 0.810 31.155 30.300 0.075 0.000 1.053 188 R HN 0.721 nan 8.270 nan 0.000 0.479 189 W N 4.416 125.739 121.300 0.038 0.000 2.318 189 W HA -0.290 4.467 4.660 0.161 0.000 0.313 189 W C 1.278 177.833 176.519 0.059 0.000 1.221 189 W CA 2.019 59.398 57.345 0.056 0.000 1.266 189 W CB 0.162 29.650 29.460 0.047 0.000 1.150 189 W HN 0.755 nan 8.180 nan 0.000 0.496 190 E N 0.179 120.389 120.200 0.016 0.000 2.077 190 E HA -0.331 4.117 4.350 0.163 0.000 0.193 190 E C 2.319 178.868 176.600 -0.085 0.000 0.989 190 E CA 1.651 57.995 56.400 -0.094 0.000 0.800 190 E CB -0.608 29.106 29.700 0.023 0.000 0.746 190 E HN 0.411 nan 8.360 nan 0.000 0.452 191 Q N -0.313 119.481 119.800 -0.011 0.000 2.079 191 Q HA -0.126 4.312 4.340 0.163 0.000 0.200 191 Q C 1.961 177.981 176.000 0.032 0.000 0.974 191 Q CA 2.002 57.819 55.803 0.024 0.000 0.840 191 Q CB 0.068 28.830 28.738 0.039 0.000 0.898 191 Q HN 0.275 nan 8.270 nan 0.000 0.430 192 T N 1.093 115.642 114.554 -0.007 0.000 2.777 192 T HA -0.114 4.333 4.350 0.163 0.000 0.266 192 T C 1.759 176.445 174.700 -0.024 0.000 1.040 192 T CA 0.986 63.094 62.100 0.014 0.000 1.141 192 T CB -0.087 68.800 68.868 0.033 0.000 0.868 192 T HN 0.284 nan 8.240 nan 0.000 0.444 193 Q N 0.984 120.637 119.800 -0.245 0.000 2.084 193 Q HA -0.076 4.362 4.340 0.163 0.000 0.202 193 Q C 2.459 178.400 176.000 -0.099 0.000 0.978 193 Q CA 1.334 56.969 55.803 -0.280 0.000 0.844 193 Q CB -0.370 28.034 28.738 -0.557 0.000 0.898 193 Q HN 0.508 nan 8.270 nan 0.000 0.426 194 R N -0.093 120.370 120.500 -0.062 0.000 2.073 194 R HA -0.152 4.285 4.340 0.163 0.000 0.234 194 R C 2.181 178.502 176.300 0.036 0.000 1.134 194 R CA 1.224 57.319 56.100 -0.009 0.000 0.952 194 R CB -0.462 29.843 30.300 0.007 0.000 0.850 194 R HN 0.177 nan 8.270 nan 0.000 0.433 195 F N 1.105 121.027 119.950 -0.047 0.000 2.069 195 F HA -0.149 4.474 4.527 0.160 0.000 0.298 195 F C 1.919 177.695 175.800 -0.039 0.000 1.113 195 F CA 1.826 59.809 58.000 -0.029 0.000 1.214 195 F CB -0.211 38.786 39.000 -0.006 0.000 0.978 195 F HN -0.016 nan 8.300 nan 0.000 0.474 196 I N 0.196 120.860 120.570 0.156 0.000 2.286 196 I HA -0.222 4.045 4.170 0.163 0.000 0.248 196 I C 2.748 178.838 176.117 -0.045 0.000 1.115 196 I CA 1.246 62.577 61.300 0.053 0.000 1.392 196 I CB -1.328 36.792 38.000 0.200 0.000 1.065 196 I HN 0.333 nan 8.210 nan 0.000 0.418 197 G N 0.770 109.553 108.800 -0.029 0.000 2.476 197 G HA2 -0.167 3.890 3.960 0.163 0.000 0.218 197 G HA3 -0.167 3.890 3.960 0.163 0.000 0.218 197 G C 0.892 175.742 174.900 -0.083 0.000 1.164 197 G CA 0.441 45.517 45.100 -0.039 0.000 0.768 197 G HN 0.330 nan 8.290 nan 0.000 0.560 198 E N 0.000 120.116 120.200 -0.141 0.000 2.725 198 E HA 0.000 4.448 4.350 0.163 0.000 0.291 198 E CA 0.000 56.297 56.400 -0.172 0.000 0.976 198 E CB 0.000 29.558 29.700 -0.237 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440