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_D 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.345 55.300 0.074 0.000 0.988 1 M CB 0.000 32.654 32.600 0.091 0.000 1.302 2 K N 1.194 121.603 120.400 0.014 0.000 2.324 2 K HA 0.910 5.230 4.320 0.001 0.000 0.253 2 K C -1.733 174.837 176.600 -0.049 0.000 0.932 2 K CA -0.445 55.840 56.287 -0.003 0.000 0.799 2 K CB 2.108 34.606 32.500 -0.002 0.000 1.154 2 K HN 0.676 nan 8.250 nan 0.000 0.425 3 A N 4.270 127.050 122.820 -0.066 0.000 2.335 3 A HA 0.502 4.822 4.320 0.001 0.000 0.304 3 A C -1.254 176.353 177.584 0.039 0.000 1.118 3 A CA -0.825 51.118 52.037 -0.156 0.000 0.757 3 A CB 0.998 19.689 19.000 -0.515 0.000 1.188 3 A HN 0.820 nan 8.150 nan 0.000 0.460 4 R N 2.639 123.188 120.500 0.082 0.000 2.360 4 R HA 0.351 4.692 4.340 0.001 0.000 0.318 4 R C -0.611 175.727 176.300 0.062 0.000 0.950 4 R CA -0.311 55.841 56.100 0.086 0.000 0.837 4 R CB 0.986 31.292 30.300 0.010 0.000 1.165 4 R HN 0.864 nan 8.270 nan 0.000 0.458 5 E N 4.613 124.791 120.200 -0.036 0.000 2.344 5 E HA 0.063 4.414 4.350 0.001 0.000 0.270 5 E C -0.209 176.210 176.600 -0.302 0.000 1.021 5 E CA -0.260 55.848 56.400 -0.486 0.000 0.887 5 E CB 0.729 30.089 29.700 -0.567 0.000 0.997 5 E HN 0.488 nan 8.360 nan 0.000 0.429 6 L N 3.360 124.384 121.223 -0.330 0.000 2.470 6 L HA 0.039 4.380 4.340 0.001 0.000 0.243 6 L C 1.041 177.788 176.870 -0.206 0.000 1.227 6 L CA -0.540 54.174 54.840 -0.210 0.000 0.824 6 L CB 0.274 42.234 42.059 -0.165 0.000 1.175 6 L HN 0.637 nan 8.230 nan 0.000 0.503 7 D N -0.397 119.897 120.400 -0.177 0.000 2.348 7 D HA -0.011 4.630 4.640 0.001 0.000 0.216 7 D C 0.187 176.387 176.300 -0.167 0.000 0.970 7 D CA 0.671 54.567 54.000 -0.173 0.000 0.889 7 D CB 0.099 40.782 40.800 -0.195 0.000 0.912 7 D HN 0.020 nan 8.370 nan 0.000 0.524 8 V N 2.957 122.775 119.914 -0.160 0.000 2.334 8 V HA 0.197 4.317 4.120 0.001 0.000 0.267 8 V C -2.124 173.887 176.094 -0.139 0.000 1.040 8 V CA -1.669 60.557 62.300 -0.122 0.000 0.866 8 V CB 1.259 33.032 31.823 -0.083 0.000 1.019 8 V HN -0.111 nan 8.190 nan 0.000 0.468 9 P HA 0.263 nan 4.420 nan 0.000 0.268 9 P C 0.964 178.204 177.300 -0.101 0.000 1.205 9 P CA 0.955 63.987 63.100 -0.113 0.000 0.771 9 P CB 0.746 32.490 31.700 0.074 0.000 0.858 10 G N 0.738 109.318 108.800 -0.367 0.000 2.157 10 G HA2 -0.038 3.923 3.960 0.001 0.000 0.248 10 G HA3 -0.038 3.923 3.960 0.001 0.000 0.248 10 G C 0.149 174.981 174.900 -0.114 0.000 0.979 10 G CA -0.016 44.980 45.100 -0.173 0.000 0.650 10 G HN 0.863 nan 8.290 nan 0.000 0.529 11 A N -0.216 122.391 122.820 -0.355 0.000 2.371 11 A HA 0.759 5.079 4.320 0.001 0.000 0.311 11 A C -0.533 176.933 177.584 -0.197 0.000 1.068 11 A CA -0.617 51.386 52.037 -0.057 0.000 0.744 11 A CB 1.378 20.363 19.000 -0.025 0.000 1.239 11 A HN 0.624 nan 8.150 nan 0.000 0.435 12 W N 0.850 122.194 121.300 0.072 0.000 2.915 12 W HA 0.405 5.065 4.660 0.000 0.000 0.337 12 W C -0.257 176.199 176.519 -0.105 0.000 1.102 12 W CA -0.400 56.911 57.345 -0.057 0.000 1.224 12 W CB 1.915 31.236 29.460 -0.232 0.000 1.416 12 W HN 0.882 nan 8.180 nan 0.000 0.503 13 E N 2.574 122.821 120.200 0.079 0.000 2.174 13 E HA 0.323 4.673 4.350 0.001 0.000 0.282 13 E C -0.722 175.845 176.600 -0.056 0.000 0.992 13 E CA -0.342 56.057 56.400 -0.001 0.000 0.803 13 E CB 0.855 30.540 29.700 -0.024 0.000 1.090 13 E HN 0.172 nan 8.360 nan 0.000 0.396 14 I N 3.771 124.286 120.570 -0.092 0.000 2.412 14 I HA 0.246 4.417 4.170 0.001 0.000 0.296 14 I C -0.098 175.987 176.117 -0.054 0.000 0.987 14 I CA -0.550 60.681 61.300 -0.114 0.000 1.180 14 I CB 1.630 39.553 38.000 -0.129 0.000 1.340 14 I HN 0.515 nan 8.210 nan 0.000 0.455 15 T N 7.441 121.970 114.554 -0.042 0.000 2.786 15 T HA 0.424 4.774 4.350 0.001 0.000 0.283 15 T C -2.411 172.271 174.700 -0.029 0.000 0.992 15 T CA -1.202 60.870 62.100 -0.047 0.000 0.954 15 T CB 1.994 70.833 68.868 -0.048 0.000 0.934 15 T HN 0.401 nan 8.240 nan 0.000 0.440 16 P HA 0.285 nan 4.420 nan 0.000 0.276 16 P C -0.661 176.599 177.300 -0.067 0.000 1.244 16 P CA -0.473 62.603 63.100 -0.040 0.000 0.801 16 P CB 0.568 32.120 31.700 -0.246 0.000 1.006 17 T N 2.526 117.077 114.554 -0.005 0.000 2.727 17 T HA 0.387 4.737 4.350 0.001 0.000 0.298 17 T C 0.443 175.044 174.700 -0.165 0.000 0.942 17 T CA -0.083 61.964 62.100 -0.088 0.000 0.997 17 T CB -0.534 68.308 68.868 -0.045 0.000 0.917 17 T HN 0.199 nan 8.240 nan 0.000 0.487 18 I N 4.415 124.860 120.570 -0.209 0.000 2.321 18 I HA 0.233 4.404 4.170 0.001 0.000 0.291 18 I C 0.369 176.394 176.117 -0.153 0.000 0.998 18 I CA -0.814 60.412 61.300 -0.122 0.000 1.227 18 I CB 0.727 38.652 38.000 -0.126 0.000 1.368 18 I HN 0.497 nan 8.210 nan 0.000 0.466 19 H N 6.267 125.470 119.070 0.223 0.000 2.640 19 H HA 0.365 4.922 4.556 0.001 0.000 0.297 19 H C -0.469 174.964 175.328 0.175 0.000 1.073 19 H CA -0.384 55.786 56.048 0.203 0.000 1.305 19 H CB 1.376 31.297 29.762 0.266 0.000 1.404 19 H HN 0.238 nan 8.280 nan 0.000 0.459 20 V N 4.464 124.497 119.914 0.197 0.000 2.612 20 V HA 0.216 4.337 4.120 0.001 0.000 0.301 20 V C 0.104 176.271 176.094 0.122 0.000 1.046 20 V CA -0.521 61.863 62.300 0.141 0.000 0.946 20 V CB 1.831 33.705 31.823 0.085 0.000 1.003 20 V HN 0.873 nan 8.190 nan 0.000 0.459 21 D N 0.901 121.362 120.400 0.101 0.000 2.825 21 D HA 0.232 4.872 4.640 0.001 0.000 0.327 21 D C 0.848 177.183 176.300 0.057 0.000 1.277 21 D CA 0.117 54.160 54.000 0.072 0.000 0.950 21 D CB 0.846 41.685 40.800 0.065 0.000 1.438 21 D HN 0.400 nan 8.370 nan 0.000 0.526 22 S N -0.863 114.863 115.700 0.043 0.000 2.442 22 S HA -0.149 4.321 4.470 0.001 0.000 0.236 22 S C 1.466 176.088 174.600 0.036 0.000 1.007 22 S CA 0.704 58.925 58.200 0.035 0.000 0.965 22 S CB -0.424 62.792 63.200 0.027 0.000 0.773 22 S HN 0.458 nan 8.310 nan 0.000 0.504 23 R N 1.064 121.590 120.500 0.042 0.000 2.240 23 R HA 0.428 4.769 4.340 0.001 0.000 0.203 23 R C 1.464 177.797 176.300 0.054 0.000 1.011 23 R CA 0.568 56.694 56.100 0.042 0.000 1.007 23 R CB 0.038 30.361 30.300 0.039 0.000 0.911 23 R HN 0.582 nan 8.270 nan 0.000 0.468 24 G N -0.007 108.834 108.800 0.068 0.000 2.286 24 G HA2 0.088 4.048 3.960 0.001 0.000 0.118 24 G HA3 0.088 4.048 3.960 0.001 0.000 0.118 24 G C -1.827 173.142 174.900 0.115 0.000 1.267 24 G CA -0.397 44.752 45.100 0.082 0.000 1.171 24 G HN 0.132 nan 8.290 nan 0.000 0.465 25 L N -2.627 118.687 121.223 0.152 0.000 2.600 25 L HA 1.002 5.343 4.340 0.001 0.000 0.257 25 L C -1.034 176.024 176.870 0.315 0.000 1.048 25 L CA -1.161 53.812 54.840 0.221 0.000 0.869 25 L CB 1.945 44.118 42.059 0.190 0.000 1.482 25 L HN 1.352 nan 8.230 nan 0.000 0.408 26 F N 1.798 121.883 119.950 0.226 0.000 2.608 26 F HA 0.852 5.380 4.527 0.001 0.000 0.309 26 F C -1.812 174.224 175.800 0.393 0.000 1.103 26 F CA -0.747 57.382 58.000 0.214 0.000 0.954 26 F CB 2.025 41.114 39.000 0.147 0.000 1.267 26 F HN 0.708 nan 8.300 nan 0.000 0.444 27 F N 1.596 121.061 119.950 -0.808 0.000 2.641 27 F HA 0.555 5.082 4.527 0.001 0.000 0.308 27 F C -1.581 173.820 175.800 -0.665 0.000 1.105 27 F CA -1.214 56.483 58.000 -0.505 0.000 0.964 27 F CB 1.196 40.111 39.000 -0.142 0.000 1.294 27 F HN 0.451 nan 8.300 nan 0.000 0.442 28 E N 2.462 122.602 120.200 -0.100 0.000 2.166 28 E HA -0.009 4.341 4.350 0.001 0.000 0.279 28 E C -0.377 176.389 176.600 0.276 0.000 1.095 28 E CA -0.287 56.124 56.400 0.019 0.000 0.888 28 E CB 0.751 30.560 29.700 0.182 0.000 1.041 28 E HN 0.816 nan 8.360 nan 0.000 0.414 29 W N 5.578 126.862 121.300 -0.026 0.000 2.379 29 W HA 0.016 4.676 4.660 0.000 0.000 0.307 29 W C -0.094 176.614 176.519 0.315 0.000 1.200 29 W CA 0.796 58.286 57.345 0.241 0.000 1.297 29 W CB 0.178 29.715 29.460 0.127 0.000 1.140 29 W HN 0.448 nan 8.180 nan 0.000 0.507 30 L N 0.970 122.197 121.223 0.007 0.000 2.409 30 L HA 0.550 4.890 4.340 0.001 0.000 0.262 30 L C -0.548 176.215 176.870 -0.178 0.000 0.992 30 L CA -0.409 54.286 54.840 -0.242 0.000 0.817 30 L CB 1.963 43.561 42.059 -0.769 0.000 1.350 30 L HN -0.082 nan 8.230 nan 0.000 0.411 31 T N -1.242 113.181 114.554 -0.218 0.000 2.900 31 T HA 0.290 4.640 4.350 0.001 0.000 0.295 31 T C 0.296 174.814 174.700 -0.304 0.000 1.044 31 T CA -0.367 61.575 62.100 -0.264 0.000 0.995 31 T CB 1.692 70.304 68.868 -0.426 0.000 1.072 31 T HN 0.708 nan 8.240 nan 0.000 0.473 32 D N 0.400 120.675 120.400 -0.207 0.000 2.104 32 D HA -0.260 4.381 4.640 0.001 0.000 0.194 32 D C 1.925 178.154 176.300 -0.119 0.000 0.994 32 D CA 2.239 56.144 54.000 -0.158 0.000 0.830 32 D CB -0.165 40.581 40.800 -0.090 0.000 0.959 32 D HN 0.819 nan 8.370 nan 0.000 0.452 33 H N -1.213 117.832 119.070 -0.042 0.000 2.353 33 H HA -0.002 4.555 4.556 0.001 0.000 0.300 33 H C 2.114 177.418 175.328 -0.039 0.000 1.090 33 H CA 1.510 57.535 56.048 -0.038 0.000 1.327 33 H CB -0.877 28.875 29.762 -0.017 0.000 1.383 33 H HN 0.264 nan 8.280 nan 0.000 0.508 34 G N 0.391 108.880 108.800 -0.519 0.000 2.408 34 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 34 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 34 G C 1.647 176.480 174.900 -0.112 0.000 1.150 34 G CA 0.516 45.489 45.100 -0.212 0.000 0.776 34 G HN 0.449 nan 8.290 nan 0.000 0.542 35 F N 1.449 121.181 119.950 -0.363 0.000 2.113 35 F HA 0.053 4.581 4.527 0.001 0.000 0.297 35 F C 2.903 178.166 175.800 -0.894 0.000 1.103 35 F CA 1.394 58.997 58.000 -0.662 0.000 1.248 35 F CB -0.023 38.569 39.000 -0.680 0.000 0.999 35 F HN -0.036 nan 8.300 nan 0.000 0.475 36 R N 0.120 120.387 120.500 -0.388 0.000 2.105 36 R HA -0.156 4.184 4.340 0.001 0.000 0.239 36 R C 2.426 178.469 176.300 -0.428 0.000 1.135 36 R CA 1.142 57.012 56.100 -0.383 0.000 0.967 36 R CB -0.857 29.351 30.300 -0.153 0.000 0.861 36 R HN 0.396 nan 8.270 nan 0.000 0.442 37 A N 1.184 123.822 122.820 -0.304 0.000 1.940 37 A HA -0.196 4.124 4.320 0.001 0.000 0.219 37 A C 1.901 179.357 177.584 -0.213 0.000 1.176 37 A CA 1.628 53.562 52.037 -0.172 0.000 0.631 37 A CB -0.506 18.471 19.000 -0.038 0.000 0.814 37 A HN 0.517 nan 8.150 nan 0.000 0.446 38 F N -2.102 117.567 119.950 -0.467 0.000 2.505 38 F HA 0.565 5.092 4.527 0.001 0.000 0.289 38 F C 2.016 177.310 175.800 -0.844 0.000 1.101 38 F CA 0.458 58.091 58.000 -0.612 0.000 1.446 38 F CB -0.399 38.149 39.000 -0.753 0.000 1.123 38 F HN 0.108 nan 8.300 nan 0.000 0.564 39 A N 0.531 122.287 122.820 -1.774 0.000 2.081 39 A HA 0.471 4.791 4.320 0.001 0.000 0.214 39 A C 2.136 179.274 177.584 -0.743 0.000 1.158 39 A CA 0.817 51.937 52.037 -1.528 0.000 0.724 39 A CB -1.245 16.279 19.000 -2.461 0.000 0.826 39 A HN 1.144 nan 8.150 nan 0.000 0.463 40 G N -0.831 107.629 108.800 -0.567 0.000 2.179 40 G HA2 -0.252 3.708 3.960 0.001 0.000 0.260 40 G HA3 -0.252 3.708 3.960 0.001 0.000 0.260 40 G C 0.140 174.984 174.900 -0.094 0.000 0.977 40 G CA 0.834 45.801 45.100 -0.221 0.000 0.641 40 G HN 1.625 nan 8.290 nan 0.000 0.533 41 H N -2.082 116.882 119.070 -0.176 0.000 2.981 41 H HA 0.702 5.258 4.556 0.001 0.000 0.327 41 H C -0.650 174.688 175.328 0.017 0.000 1.342 41 H CA -0.136 55.871 56.048 -0.070 0.000 1.123 41 H CB 0.642 30.381 29.762 -0.039 0.000 1.851 41 H HN 0.103 nan 8.280 nan 0.000 0.531 42 S N 0.634 116.408 115.700 0.122 0.000 2.584 42 S HA 0.212 4.682 4.470 0.001 0.000 0.273 42 S C 0.087 174.655 174.600 -0.054 0.000 1.311 42 S CA -0.780 57.420 58.200 0.000 0.000 1.034 42 S CB 0.683 63.852 63.200 -0.052 0.000 0.939 42 S HN 0.415 nan 8.310 nan 0.000 0.513 43 L N 3.239 124.102 121.223 -0.600 0.000 2.315 43 L HA 0.293 4.633 4.340 0.001 0.000 0.283 43 L C -0.236 176.427 176.870 -0.346 0.000 1.089 43 L CA -0.128 54.270 54.840 -0.736 0.000 0.833 43 L CB 0.287 41.402 42.059 -1.574 0.000 1.170 43 L HN 0.497 nan 8.230 nan 0.000 0.442 44 D N 4.469 124.784 120.400 -0.140 0.000 2.453 44 D HA 0.101 4.741 4.640 0.001 0.000 0.223 44 D C -0.591 175.662 176.300 -0.078 0.000 1.183 44 D CA -0.235 53.714 54.000 -0.085 0.000 0.933 44 D CB 0.359 41.147 40.800 -0.020 0.000 1.038 44 D HN 0.296 nan 8.370 nan 0.000 0.513 45 V N 6.137 125.977 119.914 -0.124 0.000 2.390 45 V HA 0.127 4.247 4.120 0.001 0.000 0.260 45 V C 1.698 177.767 176.094 -0.043 0.000 1.043 45 V CA 0.181 62.424 62.300 -0.095 0.000 1.047 45 V CB 0.382 32.124 31.823 -0.136 0.000 1.066 45 V HN 0.466 nan 8.190 nan 0.000 0.481 46 R N 2.836 123.333 120.500 -0.006 0.000 2.308 46 R HA 0.245 4.586 4.340 0.001 0.000 0.202 46 R C 0.540 176.849 176.300 0.015 0.000 0.898 46 R CA 0.104 56.210 56.100 0.010 0.000 1.046 46 R CB 0.723 31.041 30.300 0.031 0.000 1.026 46 R HN 0.770 nan 8.270 nan 0.000 0.512 47 Q N 0.047 119.854 119.800 0.012 0.000 2.479 47 Q HA 0.331 4.671 4.340 0.001 0.000 0.276 47 Q C -2.030 173.954 176.000 -0.025 0.000 0.989 47 Q CA -0.578 55.225 55.803 0.001 0.000 0.864 47 Q CB 2.563 31.316 28.738 0.024 0.000 1.444 47 Q HN -0.091 nan 8.270 nan 0.000 0.388 48 V N 3.181 123.061 119.914 -0.057 0.000 2.577 48 V HA 0.596 4.717 4.120 0.001 0.000 0.303 48 V C -0.838 175.145 176.094 -0.186 0.000 1.042 48 V CA -0.888 61.359 62.300 -0.088 0.000 0.872 48 V CB 1.923 33.745 31.823 -0.001 0.000 0.998 48 V HN 0.750 nan 8.190 nan 0.000 0.423 49 N N 1.619 120.064 118.700 -0.425 0.000 2.402 49 N HA 0.739 5.480 4.740 0.001 0.000 0.294 49 N C -1.175 174.147 175.510 -0.313 0.000 1.203 49 N CA -0.343 52.429 53.050 -0.463 0.000 0.838 49 N CB 2.112 40.147 38.487 -0.752 0.000 1.306 49 N HN 0.788 nan 8.380 nan 0.000 0.510 50 C N 0.684 119.918 119.300 -0.109 0.000 2.782 50 C HA 0.777 5.238 4.460 0.001 0.000 0.328 50 C C -0.697 174.345 174.990 0.085 0.000 1.145 50 C CA -0.348 58.681 59.018 0.019 0.000 1.358 50 C CB 0.076 27.815 27.740 -0.003 0.000 1.841 50 C HN 0.835 nan 8.230 nan 0.000 0.477 51 S N 3.910 119.701 115.700 0.152 0.000 2.599 51 S HA 0.914 5.384 4.470 0.001 0.000 0.287 51 S C -1.402 173.273 174.600 0.124 0.000 1.105 51 S CA -0.605 57.693 58.200 0.163 0.000 0.899 51 S CB 1.609 64.977 63.200 0.279 0.000 1.100 51 S HN 0.934 nan 8.310 nan 0.000 0.482 52 V N 1.520 121.496 119.914 0.105 0.000 2.588 52 V HA 0.764 4.884 4.120 0.001 0.000 0.304 52 V C -0.518 175.634 176.094 0.096 0.000 1.042 52 V CA -0.481 61.867 62.300 0.079 0.000 0.877 52 V CB 1.826 33.675 31.823 0.045 0.000 0.996 52 V HN 1.029 nan 8.190 nan 0.000 0.425 53 S N 1.884 117.647 115.700 0.105 0.000 2.536 53 S HA 0.644 5.115 4.470 0.001 0.000 0.287 53 S C -0.139 174.504 174.600 0.071 0.000 1.101 53 S CA -0.699 57.566 58.200 0.108 0.000 0.950 53 S CB 2.080 65.400 63.200 0.201 0.000 1.056 53 S HN 0.971 nan 8.310 nan 0.000 0.481 54 S N 1.594 117.320 115.700 0.044 0.000 2.632 54 S HA 0.735 5.205 4.470 0.001 0.000 0.267 54 S C 0.407 175.025 174.600 0.028 0.000 1.276 54 S CA -0.758 57.459 58.200 0.028 0.000 0.998 54 S CB 0.553 63.760 63.200 0.012 0.000 0.953 54 S HN 1.024 nan 8.310 nan 0.000 0.547 55 A N 0.308 123.140 122.820 0.020 0.000 2.540 55 A HA 0.502 4.822 4.320 0.001 0.000 0.239 55 A C 1.526 179.109 177.584 -0.002 0.000 1.061 55 A CA 0.160 52.208 52.037 0.017 0.000 0.758 55 A CB -1.446 17.560 19.000 0.011 0.000 0.991 55 A HN 2.397 nan 8.150 nan 0.000 0.502 56 G N 0.942 109.737 108.800 -0.009 0.000 2.195 56 G HA2 -0.182 3.778 3.960 0.001 0.000 0.246 56 G HA3 -0.182 3.778 3.960 0.001 0.000 0.246 56 G C 0.293 175.143 174.900 -0.083 0.000 0.984 56 G CA 0.082 45.154 45.100 -0.045 0.000 0.633 56 G HN 1.422 nan 8.290 nan 0.000 0.525 57 V N 1.652 121.529 119.914 -0.062 0.000 2.521 57 V HA 0.480 4.600 4.120 0.001 0.000 0.286 57 V C 0.785 176.759 176.094 -0.200 0.000 1.034 57 V CA 0.183 62.419 62.300 -0.107 0.000 1.045 57 V CB 1.568 33.361 31.823 -0.051 0.000 0.974 57 V HN 0.414 nan 8.190 nan 0.000 0.480 58 L N 7.059 128.087 121.223 -0.325 0.000 2.313 58 L HA 0.593 4.933 4.340 0.001 0.000 0.283 58 L C -0.078 176.454 176.870 -0.563 0.000 1.013 58 L CA -0.565 53.951 54.840 -0.540 0.000 0.816 58 L CB 1.076 42.716 42.059 -0.698 0.000 1.236 58 L HN 0.593 nan 8.230 nan 0.000 0.419 59 R N 3.993 124.016 120.500 -0.795 0.000 2.343 59 R HA 0.786 5.126 4.340 0.001 0.000 0.320 59 R C -0.332 175.474 176.300 -0.823 0.000 0.956 59 R CA -0.424 55.247 56.100 -0.715 0.000 0.836 59 R CB 1.774 31.583 30.300 -0.819 0.000 1.151 59 R HN 0.861 nan 8.270 nan 0.000 0.450 60 G N 1.925 110.215 108.800 -0.849 0.000 2.369 60 G HA2 0.022 3.983 3.960 0.001 0.000 0.295 60 G HA3 0.022 3.983 3.960 0.001 0.000 0.295 60 G C -1.590 173.048 174.900 -0.436 0.000 1.298 60 G CA -1.133 43.403 45.100 -0.941 0.000 0.940 60 G HN 0.336 nan 8.290 nan 0.000 0.536 61 L N 0.960 122.080 121.223 -0.171 0.000 2.292 61 L HA 0.565 4.906 4.340 0.001 0.000 0.284 61 L C 0.351 177.293 176.870 0.120 0.000 1.065 61 L CA -0.603 54.174 54.840 -0.105 0.000 0.806 61 L CB 1.095 43.181 42.059 0.044 0.000 1.175 61 L HN 0.608 nan 8.230 nan 0.000 0.431 62 H N 3.069 122.242 119.070 0.172 0.000 2.622 62 H HA 0.678 5.234 4.556 0.001 0.000 0.363 62 H C -0.982 174.559 175.328 0.356 0.000 1.151 62 H CA -0.752 55.423 56.048 0.212 0.000 1.184 62 H CB 2.256 32.085 29.762 0.110 0.000 1.643 62 H HN 0.513 nan 8.280 nan 0.000 0.531 63 F N -0.332 119.776 119.950 0.264 0.000 2.686 63 F HA 0.813 5.341 4.527 0.001 0.000 0.311 63 F C -1.702 174.202 175.800 0.174 0.000 1.128 63 F CA -1.279 56.844 58.000 0.205 0.000 0.946 63 F CB 1.242 40.358 39.000 0.194 0.000 1.336 63 F HN 0.577 nan 8.300 nan 0.000 0.457 64 A N 1.782 124.709 122.820 0.178 0.000 2.331 64 A HA 0.538 4.858 4.320 0.001 0.000 0.320 64 A C -0.767 176.932 177.584 0.192 0.000 1.138 64 A CA -0.815 51.244 52.037 0.037 0.000 0.790 64 A CB 1.122 20.155 19.000 0.055 0.000 1.206 64 A HN 0.872 nan 8.150 nan 0.000 0.470 65 Q N 0.208 120.105 119.800 0.161 0.000 2.333 65 Q HA 0.112 4.453 4.340 0.001 0.000 0.299 65 Q C -0.674 175.376 176.000 0.083 0.000 1.067 65 Q CA 0.379 56.308 55.803 0.209 0.000 0.943 65 Q CB 0.502 29.346 28.738 0.176 0.000 1.233 65 Q HN 0.633 nan 8.270 nan 0.000 0.401 66 L N 5.834 127.083 121.223 0.043 0.000 2.289 66 L HA 0.479 4.819 4.340 0.001 0.000 0.285 66 L C -2.192 174.627 176.870 -0.085 0.000 1.049 66 L CA -1.467 53.301 54.840 -0.120 0.000 0.804 66 L CB 0.991 42.956 42.059 -0.156 0.000 1.195 66 L HN 0.519 nan 8.230 nan 0.000 0.428 67 P HA 0.492 nan 4.420 nan 0.000 0.283 67 P C -2.622 174.639 177.300 -0.066 0.000 1.271 67 P CA -1.525 61.440 63.100 -0.225 0.000 0.841 67 P CB 0.863 32.542 31.700 -0.035 0.000 1.122 68 P HA 0.027 nan 4.420 nan 0.000 0.257 68 P C 0.580 177.780 177.300 -0.167 0.000 1.281 68 P CA 0.261 63.326 63.100 -0.060 0.000 0.826 68 P CB 0.097 31.912 31.700 0.192 0.000 1.237 69 S N -0.136 115.498 115.700 -0.111 0.000 3.118 69 S HA -0.262 4.209 4.470 0.001 0.000 0.631 69 S C -0.200 174.440 174.600 0.067 0.000 2.944 69 S CA 1.009 59.202 58.200 -0.012 0.000 3.398 69 S CB -1.238 61.941 63.200 -0.035 0.000 0.312 69 S HN 0.495 nan 8.310 nan 0.000 1.625 70 Q N 0.274 120.142 119.800 0.114 0.000 2.444 70 Q HA 0.568 4.909 4.340 0.001 0.000 0.239 70 Q C -0.790 175.311 176.000 0.169 0.000 0.853 70 Q CA 0.090 55.985 55.803 0.154 0.000 0.856 70 Q CB 1.254 30.088 28.738 0.159 0.000 1.413 70 Q HN 1.129 nan 8.270 nan 0.000 0.437 71 A N 3.547 126.487 122.820 0.200 0.000 2.371 71 A HA 0.587 4.907 4.320 0.001 0.000 0.257 71 A C -0.728 176.981 177.584 0.208 0.000 1.089 71 A CA -0.038 52.102 52.037 0.172 0.000 0.794 71 A CB 0.570 19.768 19.000 0.330 0.000 1.029 71 A HN 0.667 nan 8.150 nan 0.000 0.488 72 K N 0.511 120.982 120.400 0.118 0.000 2.482 72 K HA 0.350 4.670 4.320 0.001 0.000 0.251 72 K C -1.957 174.851 176.600 0.347 0.000 0.936 72 K CA -0.274 56.153 56.287 0.232 0.000 0.791 72 K CB 2.203 34.734 32.500 0.051 0.000 1.213 72 K HN 0.643 nan 8.250 nan 0.000 0.428 73 Y N 2.977 123.486 120.300 0.350 0.000 2.402 73 Y HA 0.380 4.930 4.550 0.000 0.000 0.332 73 Y C -1.114 175.046 175.900 0.433 0.000 0.960 73 Y CA -0.691 57.640 58.100 0.386 0.000 1.228 73 Y CB 0.868 39.437 38.460 0.181 0.000 1.120 73 Y HN 0.254 nan 8.280 nan 0.000 0.491 74 V N 5.188 125.279 119.914 0.296 0.000 2.604 74 V HA 0.650 4.771 4.120 0.001 0.000 0.305 74 V C -0.176 176.084 176.094 0.277 0.000 1.043 74 V CA -0.598 61.908 62.300 0.343 0.000 0.888 74 V CB 1.803 33.684 31.823 0.097 0.000 0.995 74 V HN 0.751 nan 8.190 nan 0.000 0.429 75 T N 2.622 117.319 114.554 0.239 0.000 2.843 75 T HA 0.438 4.788 4.350 0.001 0.000 0.302 75 T C -1.446 173.184 174.700 -0.117 0.000 1.232 75 T CA -0.334 61.772 62.100 0.010 0.000 1.009 75 T CB 1.665 70.432 68.868 -0.168 0.000 1.254 75 T HN 0.892 nan 8.240 nan 0.000 0.504 76 C N 3.763 122.975 119.300 -0.146 0.000 2.298 76 C HA 0.712 5.173 4.460 0.001 0.000 0.323 76 C C 1.536 176.442 174.990 -0.141 0.000 1.284 76 C CA -0.268 58.659 59.018 -0.152 0.000 1.577 76 C CB -0.679 26.977 27.740 -0.141 0.000 2.249 76 C HN 0.758 nan 8.230 nan 0.000 0.497 77 V N 3.424 123.258 119.914 -0.133 0.000 3.660 77 V HA 0.376 4.496 4.120 0.001 0.000 0.276 77 V C 0.491 176.548 176.094 -0.062 0.000 1.317 77 V CA 0.779 63.016 62.300 -0.106 0.000 1.097 77 V CB -0.676 31.066 31.823 -0.135 0.000 0.863 77 V HN 0.974 nan 8.190 nan 0.000 0.438 78 S N -1.115 114.551 115.700 -0.057 0.000 2.533 78 S HA 0.765 5.236 4.470 0.001 0.000 0.271 78 S C 0.116 174.698 174.600 -0.031 0.000 1.143 78 S CA 0.342 58.521 58.200 -0.034 0.000 0.891 78 S CB 1.415 64.602 63.200 -0.022 0.000 1.105 78 S HN 2.034 nan 8.310 nan 0.000 0.468 79 G N 2.038 110.826 108.800 -0.019 0.000 2.512 79 G HA2 0.200 4.160 3.960 0.001 0.000 0.254 79 G HA3 0.200 4.160 3.960 0.001 0.000 0.254 79 G C -0.095 174.795 174.900 -0.015 0.000 1.199 79 G CA 0.436 45.530 45.100 -0.010 0.000 0.941 79 G HN 2.597 nan 8.290 nan 0.000 0.569 80 S N -1.784 113.913 115.700 -0.004 0.000 2.543 80 S HA 0.795 5.265 4.470 0.001 0.000 0.274 80 S C -0.683 173.935 174.600 0.031 0.000 1.149 80 S CA 0.466 58.668 58.200 0.004 0.000 0.866 80 S CB 1.553 64.769 63.200 0.025 0.000 1.111 80 S HN 2.445 nan 8.310 nan 0.000 0.457 81 V N -0.357 119.573 119.914 0.028 0.000 3.007 81 V HA 0.882 5.003 4.120 0.001 0.000 0.311 81 V C -1.104 175.109 176.094 0.200 0.000 1.120 81 V CA -1.165 61.201 62.300 0.110 0.000 0.980 81 V CB 1.667 33.456 31.823 -0.057 0.000 1.033 81 V HN 1.096 nan 8.190 nan 0.000 0.429 82 F N 3.729 123.778 119.950 0.165 0.000 2.371 82 F HA 0.548 5.075 4.527 0.000 0.000 0.363 82 F C 0.059 176.015 175.800 0.259 0.000 1.122 82 F CA -0.189 57.918 58.000 0.178 0.000 1.129 82 F CB 0.513 39.632 39.000 0.197 0.000 1.173 82 F HN 0.856 nan 8.300 nan 0.000 0.489 83 D N 5.378 125.679 120.400 -0.165 0.000 2.168 83 D HA 0.442 5.082 4.640 0.001 0.000 0.246 83 D C -1.327 174.836 176.300 -0.228 0.000 1.050 83 D CA -0.152 53.832 54.000 -0.027 0.000 0.857 83 D CB 2.176 43.012 40.800 0.060 0.000 1.169 83 D HN 0.350 nan 8.370 nan 0.000 0.453 84 V N 3.539 123.409 119.914 -0.074 0.000 2.656 84 V HA 0.349 4.470 4.120 0.001 0.000 0.307 84 V C -0.215 175.899 176.094 0.033 0.000 1.051 84 V CA -0.868 61.355 62.300 -0.129 0.000 0.893 84 V CB 2.024 33.612 31.823 -0.391 0.000 0.999 84 V HN 0.407 nan 8.190 nan 0.000 0.426 85 V N 5.900 125.854 119.914 0.066 0.000 2.628 85 V HA 0.772 4.893 4.120 0.001 0.000 0.306 85 V C -0.917 175.216 176.094 0.064 0.000 1.045 85 V CA -0.237 62.122 62.300 0.098 0.000 0.905 85 V CB 2.197 34.076 31.823 0.093 0.000 0.997 85 V HN 0.641 nan 8.190 nan 0.000 0.436 86 V N 5.196 125.127 119.914 0.028 0.000 2.531 86 V HA 0.405 4.526 4.120 0.001 0.000 0.301 86 V C -0.495 175.559 176.094 -0.067 0.000 1.034 86 V CA -0.711 61.566 62.300 -0.039 0.000 0.865 86 V CB 1.822 33.558 31.823 -0.145 0.000 0.995 86 V HN 0.941 nan 8.190 nan 0.000 0.424 87 D N 4.604 124.946 120.400 -0.096 0.000 2.348 87 D HA 0.163 4.803 4.640 0.001 0.000 0.259 87 D C 0.802 177.010 176.300 -0.154 0.000 1.296 87 D CA -0.039 53.920 54.000 -0.070 0.000 0.931 87 D CB 0.758 41.520 40.800 -0.064 0.000 1.067 87 D HN 0.637 nan 8.370 nan 0.000 0.503 88 I N 0.502 121.051 120.570 -0.036 0.000 3.941 88 I HA 0.290 4.460 4.170 0.001 0.000 0.335 88 I C 0.176 176.474 176.117 0.301 0.000 1.402 88 I CA -0.667 60.655 61.300 0.037 0.000 1.112 88 I CB 0.161 38.118 38.000 -0.071 0.000 1.043 88 I HN -0.122 nan 8.210 nan 0.000 0.395 89 R N 3.017 123.729 120.500 0.353 0.000 2.272 89 R HA 0.225 4.566 4.340 0.001 0.000 0.334 89 R C -0.232 176.340 176.300 0.455 0.000 1.117 89 R CA -0.343 55.992 56.100 0.391 0.000 0.966 89 R CB 0.348 30.914 30.300 0.443 0.000 1.049 89 R HN 0.255 nan 8.270 nan 0.000 0.477 90 E N 1.476 121.823 120.200 0.245 0.000 2.558 90 E HA -0.051 4.299 4.350 0.001 0.000 0.255 90 E C 1.191 177.756 176.600 -0.058 0.000 0.968 90 E CA 1.120 57.432 56.400 -0.147 0.000 0.939 90 E CB 0.894 30.497 29.700 -0.163 0.000 0.921 90 E HN 0.938 nan 8.360 nan 0.000 0.477 91 G N 2.997 111.664 108.800 -0.221 0.000 2.195 91 G HA2 -0.298 3.662 3.960 0.001 0.000 0.246 91 G HA3 -0.298 3.662 3.960 0.001 0.000 0.246 91 G C 0.537 175.343 174.900 -0.156 0.000 0.984 91 G CA 0.360 45.405 45.100 -0.092 0.000 0.633 91 G HN 0.575 nan 8.290 nan 0.000 0.525 92 S N 1.199 116.802 115.700 -0.162 0.000 2.549 92 S HA 0.412 4.882 4.470 0.001 0.000 0.286 92 S C -0.078 174.191 174.600 -0.553 0.000 1.314 92 S CA -0.054 57.725 58.200 -0.701 0.000 1.062 92 S CB 1.027 64.042 63.200 -0.308 0.000 0.865 92 S HN 0.091 nan 8.310 nan 0.000 0.498 93 P HA -0.062 nan 4.420 nan 0.000 0.220 93 P C 0.796 177.941 177.300 -0.258 0.000 1.144 93 P CA 1.211 64.076 63.100 -0.391 0.000 0.800 93 P CB -0.025 31.448 31.700 -0.378 0.000 0.772 94 T N -5.989 108.392 114.554 -0.289 0.000 3.228 94 T HA 0.214 4.564 4.350 0.001 0.000 0.278 94 T C 0.084 174.736 174.700 -0.080 0.000 1.014 94 T CA -0.720 61.280 62.100 -0.167 0.000 0.904 94 T CB -1.160 67.599 68.868 -0.182 0.000 1.110 94 T HN -0.167 nan 8.240 nan 0.000 0.541 95 F N 2.811 122.663 119.950 -0.162 0.000 2.623 95 F HA 0.361 4.888 4.527 0.000 0.000 0.386 95 F C 1.528 177.324 175.800 -0.007 0.000 1.068 95 F CA 1.541 59.509 58.000 -0.054 0.000 1.265 95 F CB -0.113 38.870 39.000 -0.029 0.000 1.026 95 F HN 0.499 nan 8.300 nan 0.000 0.568 96 G N 4.519 112.872 108.800 -0.746 0.000 2.199 96 G HA2 -0.278 3.683 3.960 0.001 0.000 0.254 96 G HA3 -0.278 3.683 3.960 0.001 0.000 0.254 96 G C 0.551 175.285 174.900 -0.277 0.000 0.982 96 G CA 0.167 44.932 45.100 -0.558 0.000 0.632 96 G HN 0.766 nan 8.290 nan 0.000 0.529 97 R N -0.083 120.295 120.500 -0.202 0.000 2.549 97 R HA 0.638 4.978 4.340 0.001 0.000 0.267 97 R C 0.327 176.584 176.300 -0.073 0.000 1.045 97 R CA 0.059 56.067 56.100 -0.153 0.000 1.115 97 R CB 0.893 31.076 30.300 -0.196 0.000 1.121 97 R HN 0.589 nan 8.270 nan 0.000 0.543 98 W N 0.155 121.330 121.300 -0.208 0.000 3.083 98 W HA 0.559 5.219 4.660 0.001 0.000 0.333 98 W C -1.454 174.955 176.519 -0.184 0.000 1.217 98 W CA -0.743 56.476 57.345 -0.210 0.000 1.170 98 W CB 1.152 30.457 29.460 -0.257 0.000 1.437 98 W HN 0.400 nan 8.180 nan 0.000 0.557 99 D N 0.321 120.766 120.400 0.075 0.000 2.579 99 D HA 0.584 5.225 4.640 0.001 0.000 0.257 99 D C -1.217 175.133 176.300 0.084 0.000 1.176 99 D CA -0.179 53.775 54.000 -0.076 0.000 0.914 99 D CB 2.602 43.311 40.800 -0.152 0.000 1.431 99 D HN 0.476 nan 8.370 nan 0.000 0.454 100 S N -0.790 114.884 115.700 -0.043 0.000 2.618 100 S HA 0.828 5.298 4.470 0.001 0.000 0.277 100 S C -0.910 173.564 174.600 -0.209 0.000 1.138 100 S CA -0.653 57.419 58.200 -0.214 0.000 0.844 100 S CB 1.377 64.297 63.200 -0.467 0.000 1.127 100 S HN 0.706 nan 8.310 nan 0.000 0.474 101 V N -0.748 119.009 119.914 -0.261 0.000 2.888 101 V HA 0.787 4.907 4.120 0.001 0.000 0.309 101 V C -1.074 174.931 176.094 -0.148 0.000 1.114 101 V CA -1.037 61.174 62.300 -0.149 0.000 0.940 101 V CB 1.421 33.197 31.823 -0.077 0.000 1.021 101 V HN 1.007 nan 8.190 nan 0.000 0.426 102 L N 4.786 125.974 121.223 -0.058 0.000 2.261 102 L HA 0.578 4.918 4.340 0.001 0.000 0.289 102 L C -0.553 176.307 176.870 -0.018 0.000 1.059 102 L CA 0.018 54.858 54.840 0.001 0.000 0.816 102 L CB 0.182 42.271 42.059 0.050 0.000 1.191 102 L HN 0.708 nan 8.230 nan 0.000 0.431 103 L N 5.746 126.955 121.223 -0.022 0.000 2.264 103 L HA 0.563 4.903 4.340 0.001 0.000 0.289 103 L C -0.716 176.124 176.870 -0.050 0.000 1.044 103 L CA -0.600 54.211 54.840 -0.048 0.000 0.807 103 L CB 1.244 43.263 42.059 -0.068 0.000 1.192 103 L HN 0.698 nan 8.230 nan 0.000 0.425 104 D N 0.129 120.493 120.400 -0.060 0.000 2.643 104 D HA 0.162 4.802 4.640 0.001 0.000 0.283 104 D C -0.418 175.838 176.300 -0.073 0.000 1.242 104 D CA -0.714 53.254 54.000 -0.054 0.000 0.863 104 D CB 0.888 41.672 40.800 -0.027 0.000 1.382 104 D HN 0.408 nan 8.370 nan 0.000 0.444 105 D N -1.036 119.329 120.400 -0.057 0.000 2.319 105 D HA 0.007 4.647 4.640 0.001 0.000 0.230 105 D C 0.717 176.984 176.300 -0.055 0.000 1.094 105 D CA 0.361 54.328 54.000 -0.055 0.000 0.856 105 D CB 0.320 41.100 40.800 -0.034 0.000 0.915 105 D HN 0.240 nan 8.370 nan 0.000 0.517 106 Q N 0.192 119.955 119.800 -0.061 0.000 2.389 106 Q HA 0.060 4.400 4.340 0.001 0.000 0.198 106 Q C 1.014 176.961 176.000 -0.088 0.000 0.967 106 Q CA 0.742 56.511 55.803 -0.057 0.000 0.863 106 Q CB 0.007 28.723 28.738 -0.037 0.000 0.987 106 Q HN 0.295 nan 8.270 nan 0.000 0.557 107 D N 0.684 121.027 120.400 -0.095 0.000 2.346 107 D HA 0.075 4.715 4.640 0.001 0.000 0.206 107 D C -0.056 176.128 176.300 -0.192 0.000 1.001 107 D CA 0.048 53.974 54.000 -0.123 0.000 0.871 107 D CB 0.351 41.099 40.800 -0.087 0.000 0.943 107 D HN 0.172 nan 8.370 nan 0.000 0.518 108 R N 0.733 121.117 120.500 -0.194 0.000 3.525 108 R HA -0.177 4.163 4.340 0.001 0.000 0.276 108 R C 0.008 176.163 176.300 -0.241 0.000 1.116 108 R CA 0.397 56.330 56.100 -0.279 0.000 0.745 108 R CB -1.793 28.187 30.300 -0.534 0.000 1.185 108 R HN 0.249 nan 8.270 nan 0.000 0.454 109 R N 0.028 120.444 120.500 -0.139 0.000 2.726 109 R HA 0.323 4.663 4.340 0.001 0.000 0.272 109 R C 0.356 176.638 176.300 -0.031 0.000 1.097 109 R CA 0.174 56.225 56.100 -0.083 0.000 1.198 109 R CB 0.588 30.848 30.300 -0.067 0.000 1.114 109 R HN -0.039 nan 8.270 nan 0.000 0.550 110 T N 0.737 115.285 114.554 -0.010 0.000 2.900 110 T HA 0.436 4.786 4.350 0.001 0.000 0.295 110 T C -0.881 173.788 174.700 -0.052 0.000 1.044 110 T CA -0.614 61.484 62.100 -0.004 0.000 0.995 110 T CB 1.483 70.332 68.868 -0.031 0.000 1.072 110 T HN 0.389 nan 8.240 nan 0.000 0.473 111 I N 2.561 123.117 120.570 -0.022 0.000 2.404 111 I HA 0.549 4.719 4.170 0.001 0.000 0.293 111 I C -1.501 174.668 176.117 0.086 0.000 0.992 111 I CA -1.067 60.250 61.300 0.028 0.000 1.149 111 I CB 1.053 39.082 38.000 0.048 0.000 1.315 111 I HN 0.664 nan 8.210 nan 0.000 0.446 112 Y N 7.449 127.804 120.300 0.092 0.000 2.335 112 Y HA 0.536 5.086 4.550 0.001 0.000 0.339 112 Y C -1.133 174.968 175.900 0.335 0.000 0.987 112 Y CA -0.606 57.676 58.100 0.303 0.000 1.140 112 Y CB 1.307 40.100 38.460 0.555 0.000 1.173 112 Y HN 0.256 nan 8.280 nan 0.000 0.486 113 V N 7.184 126.908 119.914 -0.318 0.000 2.334 113 V HA 0.292 4.413 4.120 0.001 0.000 0.281 113 V C -0.028 175.787 176.094 -0.465 0.000 1.016 113 V CA -0.659 61.486 62.300 -0.258 0.000 0.832 113 V CB 0.736 32.461 31.823 -0.163 0.000 0.999 113 V HN 0.930 nan 8.190 nan 0.000 0.439 114 S N 3.542 119.093 115.700 -0.249 0.000 2.617 114 S HA 0.354 4.825 4.470 0.001 0.000 0.259 114 S C 0.018 174.674 174.600 0.092 0.000 1.301 114 S CA -0.731 57.453 58.200 -0.028 0.000 0.984 114 S CB 0.522 63.932 63.200 0.350 0.000 0.954 114 S HN 0.684 nan 8.310 nan 0.000 0.572 115 E N 0.491 120.806 120.200 0.191 0.000 2.502 115 E HA 0.403 4.754 4.350 0.001 0.000 0.261 115 E C 1.262 177.936 176.600 0.124 0.000 0.974 115 E CA 1.355 57.845 56.400 0.149 0.000 0.936 115 E CB -0.354 29.434 29.700 0.148 0.000 0.926 115 E HN 1.115 nan 8.360 nan 0.000 0.459 116 G N 1.994 110.868 108.800 0.123 0.000 2.143 116 G HA2 -0.270 3.691 3.960 0.001 0.000 0.249 116 G HA3 -0.270 3.691 3.960 0.001 0.000 0.249 116 G C -0.046 174.947 174.900 0.155 0.000 0.981 116 G CA 0.019 45.206 45.100 0.145 0.000 0.665 116 G HN 0.322 nan 8.290 nan 0.000 0.528 117 L N -0.069 121.250 121.223 0.160 0.000 2.332 117 L HA 0.857 5.197 4.340 0.001 0.000 0.269 117 L C 0.775 177.755 176.870 0.184 0.000 1.016 117 L CA -0.667 54.254 54.840 0.135 0.000 0.809 117 L CB 1.786 43.912 42.059 0.113 0.000 1.280 117 L HN 0.275 nan 8.230 nan 0.000 0.447 118 A N 0.268 123.170 122.820 0.138 0.000 2.312 118 A HA 0.601 4.921 4.320 0.001 0.000 0.328 118 A C -1.100 176.611 177.584 0.212 0.000 1.158 118 A CA -0.293 51.867 52.037 0.206 0.000 0.821 118 A CB 0.833 19.902 19.000 0.115 0.000 1.170 118 A HN 0.824 nan 8.150 nan 0.000 0.490 119 H N 0.267 119.406 119.070 0.114 0.000 2.930 119 H HA 0.637 5.194 4.556 0.001 0.000 0.371 119 H C -0.565 174.786 175.328 0.038 0.000 1.169 119 H CA 0.155 56.250 56.048 0.078 0.000 1.157 119 H CB 2.086 31.894 29.762 0.076 0.000 1.789 119 H HN 1.132 nan 8.280 nan 0.000 0.547 120 G N 2.276 110.708 108.800 -0.614 0.000 2.576 120 G HA2 0.462 4.422 3.960 0.001 0.000 0.290 120 G HA3 0.462 4.422 3.960 0.001 0.000 0.290 120 G C -2.072 172.705 174.900 -0.206 0.000 1.442 120 G CA -0.572 44.222 45.100 -0.510 0.000 0.792 120 G HN 0.548 nan 8.290 nan 0.000 0.491 121 F N -1.216 118.612 119.950 -0.203 0.000 2.645 121 F HA 0.851 5.378 4.527 0.001 0.000 0.310 121 F C -1.751 174.005 175.800 -0.073 0.000 1.102 121 F CA -1.695 56.317 58.000 0.021 0.000 0.952 121 F CB 1.946 40.941 39.000 -0.007 0.000 1.326 121 F HN 0.548 nan 8.300 nan 0.000 0.456 122 L N 3.017 124.445 121.223 0.341 0.000 2.305 122 L HA 0.872 5.212 4.340 0.001 0.000 0.284 122 L C -0.332 176.726 176.870 0.313 0.000 1.013 122 L CA -0.709 54.211 54.840 0.134 0.000 0.819 122 L CB 1.043 43.179 42.059 0.130 0.000 1.227 122 L HN 1.013 nan 8.230 nan 0.000 0.417 123 A N 5.618 128.591 122.820 0.255 0.000 2.450 123 A HA 0.359 4.680 4.320 0.001 0.000 0.255 123 A C 0.735 178.390 177.584 0.117 0.000 1.096 123 A CA -0.094 52.072 52.037 0.214 0.000 0.778 123 A CB 0.058 19.172 19.000 0.191 0.000 1.031 123 A HN 0.960 nan 8.150 nan 0.000 0.494 124 L N 0.780 122.066 121.223 0.106 0.000 2.463 124 L HA 0.101 4.441 4.340 0.001 0.000 0.219 124 L C 0.853 177.750 176.870 0.043 0.000 1.088 124 L CA 0.612 55.495 54.840 0.071 0.000 0.849 124 L CB -0.180 41.929 42.059 0.083 0.000 1.012 124 L HN 0.790 nan 8.230 nan 0.000 0.468 125 Q N -1.068 118.757 119.800 0.042 0.000 2.495 125 Q HA 0.303 4.643 4.340 0.001 0.000 0.287 125 Q C -1.282 174.735 176.000 0.027 0.000 1.078 125 Q CA -1.058 54.761 55.803 0.027 0.000 0.793 125 Q CB 1.954 30.703 28.738 0.020 0.000 1.459 125 Q HN -0.114 nan 8.270 nan 0.000 0.422 126 D N 1.506 121.918 120.400 0.019 0.000 2.382 126 D HA -0.005 4.636 4.640 0.001 0.000 0.240 126 D C 0.195 176.506 176.300 0.019 0.000 1.146 126 D CA 0.589 54.601 54.000 0.019 0.000 0.897 126 D CB 0.327 41.134 40.800 0.012 0.000 1.197 126 D HN 0.509 nan 8.370 nan 0.000 0.432 127 N N 0.351 119.064 118.700 0.022 0.000 2.738 127 N HA -0.193 4.548 4.740 0.001 0.000 0.249 127 N C -1.072 174.447 175.510 0.015 0.000 1.047 127 N CA 0.372 53.433 53.050 0.018 0.000 0.707 127 N CB -0.731 37.763 38.487 0.011 0.000 0.937 127 N HN 0.147 nan 8.380 nan 0.000 0.545 128 S N 0.640 116.355 115.700 0.026 0.000 2.430 128 S HA 0.272 4.742 4.470 0.001 0.000 0.289 128 S C 0.343 174.943 174.600 0.000 0.000 1.143 128 S CA -0.224 57.981 58.200 0.008 0.000 1.067 128 S CB 1.348 64.561 63.200 0.022 0.000 0.964 128 S HN 0.131 nan 8.310 nan 0.000 0.485 129 T N 3.455 117.992 114.554 -0.028 0.000 2.767 129 T HA 0.477 4.827 4.350 0.001 0.000 0.284 129 T C -0.268 174.391 174.700 -0.068 0.000 0.973 129 T CA -0.469 61.616 62.100 -0.025 0.000 0.996 129 T CB 0.983 69.837 68.868 -0.024 0.000 0.927 129 T HN 0.294 nan 8.240 nan 0.000 0.456 130 V N 4.549 124.438 119.914 -0.041 0.000 2.540 130 V HA 0.566 4.687 4.120 0.001 0.000 0.302 130 V C -0.264 175.888 176.094 0.097 0.000 1.035 130 V CA -0.871 61.398 62.300 -0.053 0.000 0.873 130 V CB 1.839 33.527 31.823 -0.225 0.000 0.992 130 V HN 0.880 nan 8.190 nan 0.000 0.428 131 M N 6.170 125.824 119.600 0.089 0.000 2.456 131 M HA 0.713 5.194 4.480 0.001 0.000 0.324 131 M C -1.790 174.789 176.300 0.464 0.000 1.124 131 M CA -0.575 54.821 55.300 0.160 0.000 0.959 131 M CB 1.888 34.461 32.600 -0.044 0.000 1.692 131 M HN 0.770 nan 8.290 nan 0.000 0.444 132 Y N 2.958 123.450 120.300 0.321 0.000 2.441 132 Y HA 0.620 5.170 4.550 0.000 0.000 0.334 132 Y C -1.937 174.160 175.900 0.328 0.000 1.061 132 Y CA -1.431 56.907 58.100 0.397 0.000 1.032 132 Y CB 0.657 39.284 38.460 0.278 0.000 1.266 132 Y HN 0.525 nan 8.280 nan 0.000 0.441 133 L N 3.795 125.257 121.223 0.398 0.000 2.380 133 L HA 0.509 4.850 4.340 0.001 0.000 0.273 133 L C -0.414 176.594 176.870 0.229 0.000 1.138 133 L CA -0.340 54.602 54.840 0.171 0.000 0.832 133 L CB 0.619 42.664 42.059 -0.023 0.000 1.124 133 L HN 0.790 nan 8.230 nan 0.000 0.454 134 C N 0.597 119.981 119.300 0.140 0.000 2.563 134 C HA 0.258 4.719 4.460 0.001 0.000 0.314 134 C C 1.326 176.389 174.990 0.122 0.000 1.199 134 C CA -0.660 58.469 59.018 0.185 0.000 1.564 134 C CB 1.709 29.554 27.740 0.176 0.000 2.173 134 C HN 0.937 nan 8.230 nan 0.000 0.485 135 S N 0.600 116.394 115.700 0.157 0.000 2.603 135 S HA 0.371 4.841 4.470 0.001 0.000 0.220 135 S C 0.345 175.016 174.600 0.118 0.000 0.967 135 S CA 0.511 58.791 58.200 0.133 0.000 0.920 135 S CB -0.005 63.317 63.200 0.202 0.000 0.773 135 S HN 1.231 nan 8.310 nan 0.000 0.529 136 A N 0.431 123.323 122.820 0.120 0.000 2.574 136 A HA 0.634 4.955 4.320 0.001 0.000 0.297 136 A C -0.724 176.922 177.584 0.104 0.000 1.062 136 A CA -0.915 51.184 52.037 0.104 0.000 0.686 136 A CB 1.013 20.078 19.000 0.108 0.000 1.285 136 A HN 0.333 nan 8.150 nan 0.000 0.403 137 E N 0.244 120.497 120.200 0.088 0.000 2.371 137 E HA 0.191 4.542 4.350 0.001 0.000 0.257 137 E C -0.824 175.866 176.600 0.150 0.000 1.134 137 E CA -0.416 56.047 56.400 0.104 0.000 0.919 137 E CB 0.545 30.291 29.700 0.078 0.000 1.025 137 E HN 0.593 nan 8.360 nan 0.000 0.438 138 Y N 2.463 122.773 120.300 0.017 0.000 2.810 138 Y HA -0.095 4.456 4.550 0.001 0.000 0.332 138 Y C -0.231 175.662 175.900 -0.012 0.000 1.243 138 Y CA 0.242 58.346 58.100 0.007 0.000 1.537 138 Y CB 0.087 38.548 38.460 0.002 0.000 1.265 138 Y HN 0.338 nan 8.280 nan 0.000 0.572 139 N N 8.491 127.045 118.700 -0.243 0.000 2.675 139 N HA 0.248 4.989 4.740 0.001 0.000 0.254 139 N C -2.468 172.760 175.510 -0.470 0.000 1.224 139 N CA -1.794 51.047 53.050 -0.349 0.000 0.777 139 N CB 1.330 39.726 38.487 -0.151 0.000 1.256 139 N HN 0.305 nan 8.380 nan 0.000 0.531 140 P HA -0.105 nan 4.420 nan 0.000 0.222 140 P C 0.783 177.874 177.300 -0.349 0.000 1.147 140 P CA 1.083 63.873 63.100 -0.517 0.000 0.790 140 P CB 0.655 32.055 31.700 -0.500 0.000 0.780 141 Q N -0.431 119.196 119.800 -0.289 0.000 2.230 141 Q HA -0.004 4.336 4.340 0.001 0.000 0.202 141 Q C 2.012 177.861 176.000 -0.251 0.000 0.963 141 Q CA 0.919 56.600 55.803 -0.203 0.000 0.866 141 Q CB -0.103 28.564 28.738 -0.118 0.000 0.931 141 Q HN 0.317 nan 8.270 nan 0.000 0.452 142 R N 0.108 120.435 120.500 -0.289 0.000 2.362 142 R HA 0.145 4.485 4.340 0.001 0.000 0.227 142 R C -0.195 175.809 176.300 -0.494 0.000 0.905 142 R CA 0.060 56.015 56.100 -0.241 0.000 1.067 142 R CB 0.630 30.880 30.300 -0.084 0.000 1.078 142 R HN 0.173 nan 8.270 nan 0.000 0.516 143 E N 0.919 120.731 120.200 -0.648 0.000 2.156 143 E HA 0.235 4.585 4.350 0.001 0.000 0.279 143 E C -0.591 175.481 176.600 -0.881 0.000 0.965 143 E CA -0.265 55.787 56.400 -0.580 0.000 0.789 143 E CB 1.136 30.680 29.700 -0.260 0.000 1.098 143 E HN 0.139 nan 8.360 nan 0.000 0.397 144 H N 0.613 119.367 119.070 -0.527 0.000 2.907 144 H HA 0.503 5.059 4.556 0.000 0.000 0.361 144 H C -0.560 174.628 175.328 -0.234 0.000 1.194 144 H CA -0.777 54.989 56.048 -0.471 0.000 1.152 144 H CB 2.199 31.544 29.762 -0.695 0.000 1.867 144 H HN 0.391 nan 8.280 nan 0.000 0.561 145 T N 1.346 116.013 114.554 0.189 0.000 2.916 145 T HA 0.613 4.963 4.350 0.001 0.000 0.292 145 T C 0.106 175.037 174.700 0.386 0.000 1.055 145 T CA -0.659 61.642 62.100 0.335 0.000 1.009 145 T CB 1.569 70.591 68.868 0.256 0.000 1.118 145 T HN 0.310 nan 8.240 nan 0.000 0.497 146 I N 0.872 121.650 120.570 0.347 0.000 2.533 146 I HA 0.328 4.499 4.170 0.001 0.000 0.290 146 I C 0.363 176.576 176.117 0.159 0.000 1.056 146 I CA -0.969 60.494 61.300 0.272 0.000 1.057 146 I CB 1.779 39.948 38.000 0.282 0.000 1.240 146 I HN 0.755 nan 8.210 nan 0.000 0.423 147 C N 5.475 124.852 119.300 0.127 0.000 2.419 147 C HA 0.128 4.589 4.460 0.001 0.000 0.398 147 C C 1.878 176.897 174.990 0.048 0.000 1.498 147 C CA 0.308 59.367 59.018 0.069 0.000 1.494 147 C CB -0.629 27.151 27.740 0.066 0.000 2.485 147 C HN 0.977 nan 8.230 nan 0.000 0.608 148 A N 4.354 127.177 122.820 0.004 0.000 2.019 148 A HA -0.065 4.255 4.320 0.001 0.000 0.219 148 A C 1.941 179.644 177.584 0.197 0.000 1.164 148 A CA 2.123 54.191 52.037 0.053 0.000 0.644 148 A CB -0.604 18.266 19.000 -0.217 0.000 0.805 148 A HN 1.239 nan 8.150 nan 0.000 0.449 149 T N -2.227 112.373 114.554 0.076 0.000 3.223 149 T HA 0.262 4.613 4.350 0.001 0.000 0.259 149 T C -0.006 174.721 174.700 0.046 0.000 1.015 149 T CA 0.113 62.267 62.100 0.089 0.000 0.908 149 T CB -0.666 68.220 68.868 0.030 0.000 1.054 149 T HN 0.370 nan 8.240 nan 0.000 0.567 150 D N 2.824 123.246 120.400 0.037 0.000 2.586 150 D HA 0.058 4.699 4.640 0.001 0.000 0.234 150 D C -1.233 175.075 176.300 0.013 0.000 1.132 150 D CA -1.218 52.803 54.000 0.035 0.000 0.860 150 D CB 1.091 41.916 40.800 0.041 0.000 1.159 150 D HN 0.072 nan 8.370 nan 0.000 0.490 151 P HA -0.079 nan 4.420 nan 0.000 0.221 151 P C 1.013 178.331 177.300 0.030 0.000 1.150 151 P CA 0.775 63.891 63.100 0.026 0.000 0.800 151 P CB 0.266 31.988 31.700 0.035 0.000 0.787 152 T N -0.063 114.524 114.554 0.055 0.000 2.732 152 T HA -0.020 4.331 4.350 0.001 0.000 0.261 152 T C 1.766 176.468 174.700 0.004 0.000 1.040 152 T CA 1.004 63.147 62.100 0.071 0.000 1.145 152 T CB -0.873 68.099 68.868 0.173 0.000 0.866 152 T HN 0.040 nan 8.240 nan 0.000 0.427 153 L N 0.942 122.108 121.223 -0.096 0.000 2.046 153 L HA 0.029 4.370 4.340 0.001 0.000 0.208 153 L C 1.733 178.538 176.870 -0.108 0.000 1.077 153 L CA 0.789 55.509 54.840 -0.199 0.000 0.747 153 L CB -0.838 40.992 42.059 -0.382 0.000 0.896 153 L HN 0.359 nan 8.230 nan 0.000 0.432 154 A N -0.230 122.521 122.820 -0.114 0.000 2.610 154 A HA -0.148 4.172 4.320 0.001 0.000 0.299 154 A C 0.329 177.766 177.584 -0.244 0.000 1.487 154 A CA 0.176 52.160 52.037 -0.088 0.000 0.743 154 A CB -2.340 16.672 19.000 0.020 0.000 1.070 154 A HN 0.092 nan 8.150 nan 0.000 0.439 155 V N 0.930 120.455 119.914 -0.648 0.000 2.585 155 V HA 0.124 4.245 4.120 0.001 0.000 0.296 155 V C 1.029 176.500 176.094 -1.039 0.000 1.035 155 V CA 0.801 62.208 62.300 -1.488 0.000 1.084 155 V CB 1.225 31.998 31.823 -1.750 0.000 0.953 155 V HN 0.619 nan 8.190 nan 0.000 0.483 156 D N 5.149 124.994 120.400 -0.925 0.000 2.713 156 D HA 0.129 4.769 4.640 0.001 0.000 0.229 156 D C -0.193 175.831 176.300 -0.461 0.000 1.136 156 D CA -0.441 53.341 54.000 -0.362 0.000 1.010 156 D CB -0.135 40.695 40.800 0.050 0.000 1.084 156 D HN 0.469 nan 8.370 nan 0.000 0.495 157 W N 2.806 123.907 121.300 -0.332 0.000 2.322 157 W HA 0.183 4.843 4.660 0.001 0.000 0.328 157 W C -1.379 174.882 176.519 -0.431 0.000 1.395 157 W CA -1.766 55.335 57.345 -0.408 0.000 1.267 157 W CB 0.320 29.629 29.460 -0.252 0.000 1.259 157 W HN 0.287 nan 8.180 nan 0.000 0.560 158 P HA 0.019 nan 4.420 nan 0.000 0.230 158 P C -0.313 176.910 177.300 -0.128 0.000 1.791 158 P CA -0.250 62.679 63.100 -0.285 0.000 1.020 158 P CB -0.149 31.304 31.700 -0.412 0.000 1.977 159 L N 2.083 123.266 121.223 -0.067 0.000 2.700 159 L HA -0.087 4.253 4.340 0.001 0.000 0.276 159 L C 0.819 177.661 176.870 -0.047 0.000 1.200 159 L CA 0.370 55.181 54.840 -0.049 0.000 0.951 159 L CB -0.456 41.581 42.059 -0.037 0.000 1.226 159 L HN 0.067 nan 8.230 nan 0.000 0.489 160 V N 5.903 125.792 119.914 -0.042 0.000 2.452 160 V HA -0.044 4.076 4.120 0.001 0.000 0.286 160 V C 1.018 177.096 176.094 -0.028 0.000 0.995 160 V CA 0.168 62.450 62.300 -0.030 0.000 1.116 160 V CB -0.409 31.401 31.823 -0.021 0.000 0.954 160 V HN 0.897 nan 8.190 nan 0.000 0.473 161 D N 4.125 124.510 120.400 -0.024 0.000 3.012 161 D HA -0.240 4.401 4.640 0.001 0.000 0.222 161 D C 1.352 177.639 176.300 -0.023 0.000 1.167 161 D CA 1.226 55.214 54.000 -0.021 0.000 0.854 161 D CB -0.975 39.815 40.800 -0.017 0.000 1.107 161 D HN 1.310 nan 8.370 nan 0.000 0.421 162 G N -0.542 108.242 108.800 -0.027 0.000 2.189 162 G HA2 -0.257 3.703 3.960 0.001 0.000 0.267 162 G HA3 -0.257 3.703 3.960 0.001 0.000 0.267 162 G C 0.540 175.423 174.900 -0.029 0.000 0.975 162 G CA 1.023 46.107 45.100 -0.027 0.000 0.644 162 G HN 1.142 nan 8.290 nan 0.000 0.537 163 A N 0.273 123.074 122.820 -0.032 0.000 2.386 163 A HA 0.797 5.118 4.320 0.001 0.000 0.248 163 A C 1.149 178.705 177.584 -0.047 0.000 1.082 163 A CA 0.952 52.968 52.037 -0.035 0.000 0.789 163 A CB 0.306 19.286 19.000 -0.034 0.000 1.025 163 A HN 2.130 nan 8.150 nan 0.000 0.490 164 A N 2.987 125.778 122.820 -0.048 0.000 2.520 164 A HA 0.486 4.806 4.320 0.001 0.000 0.235 164 A C -1.676 175.855 177.584 -0.089 0.000 1.065 164 A CA -0.579 51.419 52.037 -0.065 0.000 0.764 164 A CB -0.673 18.294 19.000 -0.056 0.000 1.002 164 A HN 0.735 nan 8.150 nan 0.000 0.502 165 P HA 0.245 nan 4.420 nan 0.000 0.274 165 P C -0.417 176.797 177.300 -0.143 0.000 1.237 165 P CA -0.244 62.754 63.100 -0.170 0.000 0.793 165 P CB 0.999 32.526 31.700 -0.288 0.000 0.977 166 S N 1.614 117.233 115.700 -0.134 0.000 2.429 166 S HA 0.578 5.048 4.470 0.001 0.000 0.302 166 S C -0.313 174.208 174.600 -0.131 0.000 1.115 166 S CA -0.698 57.437 58.200 -0.108 0.000 1.095 166 S CB -0.154 63.002 63.200 -0.075 0.000 0.987 166 S HN 0.293 nan 8.310 nan 0.000 0.474 167 L N 3.033 124.186 121.223 -0.116 0.000 2.333 167 L HA 0.586 4.926 4.340 0.001 0.000 0.269 167 L C 0.756 177.581 176.870 -0.075 0.000 1.010 167 L CA -0.964 53.803 54.840 -0.121 0.000 0.818 167 L CB 2.200 44.186 42.059 -0.121 0.000 1.306 167 L HN 0.908 nan 8.230 nan 0.000 0.430 168 S N -0.934 114.729 115.700 -0.061 0.000 2.596 168 S HA 0.039 4.509 4.470 0.001 0.000 0.260 168 S C 0.473 175.059 174.600 -0.022 0.000 1.336 168 S CA -0.471 57.710 58.200 -0.031 0.000 0.993 168 S CB 0.785 63.977 63.200 -0.013 0.000 0.923 168 S HN 0.626 nan 8.310 nan 0.000 0.567 169 D N 0.632 121.024 120.400 -0.013 0.000 2.149 169 D HA -0.109 4.531 4.640 0.001 0.000 0.198 169 D C 2.017 178.318 176.300 0.001 0.000 0.990 169 D CA 1.351 55.347 54.000 -0.007 0.000 0.839 169 D CB -0.327 40.471 40.800 -0.004 0.000 0.948 169 D HN 0.695 nan 8.370 nan 0.000 0.460 170 R N 0.564 121.068 120.500 0.006 0.000 2.073 170 R HA -0.136 4.204 4.340 0.001 0.000 0.234 170 R C 1.206 177.526 176.300 0.034 0.000 1.134 170 R CA 1.593 57.703 56.100 0.016 0.000 0.952 170 R CB 0.067 30.372 30.300 0.008 0.000 0.850 170 R HN 0.032 nan 8.270 nan 0.000 0.433 171 D N 0.027 120.448 120.400 0.034 0.000 2.194 171 D HA -0.039 4.601 4.640 0.001 0.000 0.204 171 D C 1.635 177.931 176.300 -0.006 0.000 0.964 171 D CA 1.205 55.224 54.000 0.032 0.000 0.846 171 D CB -0.087 40.712 40.800 -0.003 0.000 0.962 171 D HN 0.394 nan 8.370 nan 0.000 0.490 172 A N 0.806 123.615 122.820 -0.018 0.000 2.015 172 A HA 0.047 4.368 4.320 0.001 0.000 0.219 172 A C 2.093 179.677 177.584 -0.001 0.000 1.163 172 A CA 1.625 53.649 52.037 -0.022 0.000 0.646 172 A CB -0.244 18.740 19.000 -0.026 0.000 0.806 172 A HN 0.205 nan 8.150 nan 0.000 0.448 173 A N -0.827 122.000 122.820 0.012 0.000 2.275 173 A HA 0.632 4.953 4.320 0.001 0.000 0.212 173 A C 1.162 178.770 177.584 0.041 0.000 1.201 173 A CA 0.519 52.569 52.037 0.022 0.000 0.843 173 A CB -0.753 18.259 19.000 0.021 0.000 0.873 173 A HN 0.905 nan 8.150 nan 0.000 0.492 174 A N 2.014 124.864 122.820 0.050 0.000 2.520 174 A HA 0.487 4.807 4.320 0.001 0.000 0.245 174 A C -1.923 175.712 177.584 0.085 0.000 1.072 174 A CA -0.819 51.268 52.037 0.083 0.000 0.761 174 A CB -0.256 18.803 19.000 0.098 0.000 1.004 174 A HN 0.350 nan 8.150 nan 0.000 0.499 175 P HA 0.173 nan 4.420 nan 0.000 0.274 175 P C 0.185 177.556 177.300 0.117 0.000 1.246 175 P CA -0.232 62.925 63.100 0.096 0.000 0.795 175 P CB 0.574 32.332 31.700 0.097 0.000 1.006 176 S N 0.637 116.398 115.700 0.102 0.000 2.576 176 S HA -0.020 4.450 4.470 0.001 0.000 0.272 176 S C 1.084 175.797 174.600 0.189 0.000 1.352 176 S CA -0.394 57.883 58.200 0.129 0.000 1.021 176 S CB -0.247 63.011 63.200 0.096 0.000 0.887 176 S HN 0.381 nan 8.310 nan 0.000 0.542 177 F N 1.405 121.379 119.950 0.039 0.000 2.120 177 F HA -0.110 4.417 4.527 0.001 0.000 0.300 177 F C 2.384 178.214 175.800 0.049 0.000 1.095 177 F CA 2.035 60.054 58.000 0.033 0.000 1.249 177 F CB -0.756 38.247 39.000 0.005 0.000 0.995 177 F HN 0.967 nan 8.300 nan 0.000 0.480 178 E N -0.199 120.010 120.200 0.016 0.000 2.058 178 E HA -0.256 4.094 4.350 0.001 0.000 0.194 178 E C 1.836 178.391 176.600 -0.074 0.000 0.997 178 E CA 1.776 58.130 56.400 -0.077 0.000 0.801 178 E CB -0.215 29.486 29.700 0.003 0.000 0.746 178 E HN 0.342 nan 8.360 nan 0.000 0.450 179 D N -0.217 120.178 120.400 -0.008 0.000 2.144 179 D HA -0.124 4.516 4.640 0.001 0.000 0.199 179 D C 2.008 178.305 176.300 -0.005 0.000 0.984 179 D CA 0.875 54.877 54.000 0.002 0.000 0.834 179 D CB -0.061 40.759 40.800 0.033 0.000 0.955 179 D HN 0.104 nan 8.370 nan 0.000 0.465 180 V N 0.856 120.774 119.914 0.008 0.000 2.358 180 V HA -0.192 3.928 4.120 0.001 0.000 0.246 180 V C 2.377 178.433 176.094 -0.063 0.000 1.047 180 V CA 1.395 63.713 62.300 0.029 0.000 1.035 180 V CB -0.357 31.554 31.823 0.146 0.000 0.658 180 V HN 0.146 nan 8.190 nan 0.000 0.452 181 R N 0.431 120.812 120.500 -0.199 0.000 2.127 181 R HA -0.118 4.223 4.340 0.001 0.000 0.238 181 R C 2.297 178.530 176.300 -0.110 0.000 1.134 181 R CA 1.474 57.450 56.100 -0.206 0.000 0.975 181 R CB -0.521 29.586 30.300 -0.322 0.000 0.865 181 R HN 0.535 nan 8.270 nan 0.000 0.447 182 A N 0.840 123.609 122.820 -0.084 0.000 2.119 182 A HA -0.091 4.230 4.320 0.001 0.000 0.216 182 A C 2.117 179.680 177.584 -0.035 0.000 1.152 182 A CA 1.291 53.297 52.037 -0.052 0.000 0.708 182 A CB -0.241 18.736 19.000 -0.038 0.000 0.805 182 A HN 0.397 nan 8.150 nan 0.000 0.460 183 S N -1.643 114.039 115.700 -0.029 0.000 2.461 183 S HA 0.290 4.760 4.470 0.001 0.000 0.228 183 S C 1.632 176.219 174.600 -0.022 0.000 1.005 183 S CA 1.278 59.465 58.200 -0.022 0.000 0.942 183 S CB -0.446 62.742 63.200 -0.020 0.000 0.776 183 S HN 1.839 nan 8.310 nan 0.000 0.514 184 G N 0.983 109.771 108.800 -0.019 0.000 2.179 184 G HA2 -0.242 3.719 3.960 0.001 0.000 0.260 184 G HA3 -0.242 3.719 3.960 0.001 0.000 0.260 184 G C 0.587 175.494 174.900 0.011 0.000 0.977 184 G CA 0.472 45.567 45.100 -0.008 0.000 0.641 184 G HN 0.534 nan 8.290 nan 0.000 0.533 185 L N 0.079 121.313 121.223 0.018 0.000 2.313 185 L HA 0.293 4.633 4.340 0.001 0.000 0.214 185 L C 1.736 178.720 176.870 0.189 0.000 1.119 185 L CA 0.187 55.067 54.840 0.066 0.000 0.809 185 L CB -0.179 41.859 42.059 -0.035 0.000 0.933 185 L HN 0.235 nan 8.230 nan 0.000 0.449 186 L N 1.647 122.928 121.223 0.096 0.000 2.426 186 L HA 0.158 4.498 4.340 0.001 0.000 0.271 186 L C -1.773 175.146 176.870 0.082 0.000 1.169 186 L CA -1.619 53.244 54.840 0.038 0.000 0.836 186 L CB 0.007 42.067 42.059 0.002 0.000 1.112 186 L HN -0.098 nan 8.230 nan 0.000 0.465 187 P HA 0.240 nan 4.420 nan 0.000 0.276 187 P C -1.023 176.344 177.300 0.112 0.000 1.252 187 P CA -0.564 62.595 63.100 0.098 0.000 0.802 187 P CB 0.845 32.605 31.700 0.100 0.000 1.035 188 R N 0.217 120.777 120.500 0.101 0.000 2.486 188 R HA 0.147 4.487 4.340 0.001 0.000 0.286 188 R C 1.299 177.714 176.300 0.192 0.000 0.999 188 R CA -0.611 55.566 56.100 0.128 0.000 0.993 188 R CB 0.962 31.311 30.300 0.082 0.000 1.084 188 R HN 0.706 nan 8.270 nan 0.000 0.487 189 W N 3.979 125.309 121.300 0.049 0.000 2.318 189 W HA -0.267 4.393 4.660 0.000 0.000 0.313 189 W C 1.285 177.843 176.519 0.064 0.000 1.221 189 W CA 2.026 59.410 57.345 0.065 0.000 1.266 189 W CB 0.177 29.672 29.460 0.057 0.000 1.150 189 W HN 0.766 nan 8.180 nan 0.000 0.496 190 E N 0.292 120.500 120.200 0.014 0.000 2.077 190 E HA -0.333 4.018 4.350 0.001 0.000 0.193 190 E C 2.342 178.894 176.600 -0.081 0.000 0.989 190 E CA 1.707 58.050 56.400 -0.094 0.000 0.800 190 E CB -0.662 29.055 29.700 0.027 0.000 0.746 190 E HN 0.372 nan 8.360 nan 0.000 0.452 191 Q N -0.320 119.476 119.800 -0.007 0.000 2.061 191 Q HA -0.166 4.175 4.340 0.001 0.000 0.204 191 Q C 2.066 178.082 176.000 0.026 0.000 0.984 191 Q CA 2.363 58.179 55.803 0.022 0.000 0.846 191 Q CB -0.041 28.720 28.738 0.038 0.000 0.902 191 Q HN 0.317 nan 8.270 nan 0.000 0.421 192 T N 1.026 115.576 114.554 -0.008 0.000 2.737 192 T HA -0.142 4.208 4.350 0.001 0.000 0.265 192 T C 1.782 176.474 174.700 -0.015 0.000 1.038 192 T CA 1.123 63.231 62.100 0.014 0.000 1.144 192 T CB -0.154 68.733 68.868 0.032 0.000 0.866 192 T HN 0.296 nan 8.240 nan 0.000 0.434 193 Q N 0.832 120.492 119.800 -0.234 0.000 2.061 193 Q HA -0.102 4.239 4.340 0.001 0.000 0.204 193 Q C 2.552 178.500 176.000 -0.087 0.000 0.984 193 Q CA 1.439 57.085 55.803 -0.262 0.000 0.846 193 Q CB -0.398 28.023 28.738 -0.529 0.000 0.902 193 Q HN 0.293 nan 8.270 nan 0.000 0.421 194 R N 0.543 121.011 120.500 -0.055 0.000 2.083 194 R HA -0.144 4.196 4.340 0.001 0.000 0.237 194 R C 2.032 178.361 176.300 0.048 0.000 1.137 194 R CA 1.404 57.503 56.100 -0.002 0.000 0.951 194 R CB -0.990 29.317 30.300 0.013 0.000 0.851 194 R HN 0.249 nan 8.270 nan 0.000 0.434 195 F N 0.230 120.155 119.950 -0.042 0.000 2.095 195 F HA -0.115 4.412 4.527 0.001 0.000 0.298 195 F C 1.892 177.671 175.800 -0.035 0.000 1.104 195 F CA 1.816 59.800 58.000 -0.025 0.000 1.232 195 F CB -0.174 38.825 39.000 -0.001 0.000 0.987 195 F HN 0.029 nan 8.300 nan 0.000 0.475 196 I N -0.131 120.522 120.570 0.139 0.000 2.286 196 I HA -0.176 3.994 4.170 0.001 0.000 0.245 196 I C 2.750 178.842 176.117 -0.042 0.000 1.104 196 I CA 1.183 62.512 61.300 0.049 0.000 1.397 196 I CB -1.300 36.821 38.000 0.201 0.000 1.072 196 I HN 0.296 nan 8.210 nan 0.000 0.417 197 G N 0.551 109.338 108.800 -0.022 0.000 2.440 197 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 197 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 197 G C 0.873 175.730 174.900 -0.072 0.000 1.154 197 G CA 0.313 45.395 45.100 -0.030 0.000 0.767 197 G HN 0.449 nan 8.290 nan 0.000 0.552 198 E N 0.000 120.128 120.200 -0.119 0.000 2.725 198 E HA 0.000 4.350 4.350 0.001 0.000 0.291 198 E CA 0.000 56.307 56.400 -0.155 0.000 0.976 198 E CB 0.000 29.585 29.700 -0.191 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440