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 2w6r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQRVVVAIDA KRVDGEFMVF THSGKKNTGI LLRDWVVEVE KRGAGEILLT DATA SEQUENCE SIDRDGTKSG YDTEMIRFVR PLTTLPIIAS GGAGKMEHFL EAFLAGADKA DATA SEQUENCE LAASVFXXXX XXMRELKEYL KXXXXSGQAV VVAIDAKRVD GEFMVFTHSG DATA SEQUENCE KKNTGILLRD WVVEVEKRGA GEILLTSIDR DGTKSGYDTE MIRFVRPLTT DATA SEQUENCE LPIIASGGAG KMEHFLEAFL AGADAALAAS VFH 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 0.000 176.086 176.300 -0.357 0.000 1.140 1 M CA 0.000 55.177 55.300 -0.204 0.000 0.988 1 M CB 0.000 32.510 32.600 -0.150 0.000 1.302 2 Q N 1.266 120.640 119.800 -0.709 0.000 2.436 2 Q HA -0.217 4.124 4.340 0.002 0.000 0.264 2 Q C -0.669 174.915 176.000 -0.692 0.000 1.093 2 Q CA 1.392 56.353 55.803 -1.404 0.000 0.994 2 Q CB -1.230 26.996 28.738 -0.854 0.000 1.434 2 Q HN 0.675 nan 8.270 nan 0.000 0.520 3 R N 0.123 120.447 120.500 -0.293 0.000 2.442 3 R HA 0.346 4.687 4.340 0.002 0.000 0.291 3 R C -0.121 176.300 176.300 0.201 0.000 1.069 3 R CA -0.298 55.785 56.100 -0.028 0.000 1.022 3 R CB 0.807 31.097 30.300 -0.016 0.000 0.976 3 R HN -0.119 nan 8.270 nan 0.000 0.443 4 V N 4.424 124.460 119.914 0.203 0.000 2.394 4 V HA 0.219 4.340 4.120 0.002 0.000 0.282 4 V C 0.101 176.274 176.094 0.132 0.000 1.031 4 V CA -0.682 61.791 62.300 0.288 0.000 0.881 4 V CB 1.704 33.650 31.823 0.205 0.000 0.982 4 V HN 0.489 nan 8.190 nan 0.000 0.451 5 V N 5.790 125.789 119.914 0.141 0.000 2.459 5 V HA 0.511 4.632 4.120 0.002 0.000 0.295 5 V C -0.160 175.909 176.094 -0.042 0.000 1.029 5 V CA -0.623 61.699 62.300 0.037 0.000 0.874 5 V CB 1.928 33.786 31.823 0.058 0.000 0.985 5 V HN 0.580 nan 8.190 nan 0.000 0.438 6 V N 3.533 123.353 119.914 -0.157 0.000 2.459 6 V HA 0.698 4.819 4.120 0.002 0.000 0.295 6 V C 0.476 176.518 176.094 -0.086 0.000 1.029 6 V CA -0.648 61.488 62.300 -0.273 0.000 0.874 6 V CB 1.794 33.267 31.823 -0.583 0.000 0.985 6 V HN 1.006 nan 8.190 nan 0.000 0.438 7 A N 6.665 129.479 122.820 -0.009 0.000 2.354 7 A HA 0.748 5.069 4.320 0.002 0.000 0.281 7 A C -0.400 177.258 177.584 0.123 0.000 1.174 7 A CA -0.140 51.932 52.037 0.059 0.000 0.828 7 A CB -0.105 18.938 19.000 0.072 0.000 1.099 7 A HN 0.768 nan 8.150 nan 0.000 0.516 8 I N 3.059 123.709 120.570 0.133 0.000 2.410 8 I HA 0.262 4.433 4.170 0.002 0.000 0.286 8 I C -1.124 175.078 176.117 0.142 0.000 1.009 8 I CA -0.729 60.694 61.300 0.203 0.000 1.111 8 I CB 1.920 40.073 38.000 0.255 0.000 1.262 8 I HN 0.519 nan 8.210 nan 0.000 0.443 9 D N 5.876 126.360 120.400 0.140 0.000 2.168 9 D HA 0.767 5.408 4.640 0.002 0.000 0.246 9 D C -0.387 175.997 176.300 0.140 0.000 1.050 9 D CA -0.153 53.912 54.000 0.108 0.000 0.857 9 D CB 2.355 43.216 40.800 0.101 0.000 1.169 9 D HN 0.627 nan 8.370 nan 0.000 0.453 10 A N 1.442 124.307 122.820 0.075 0.000 2.593 10 A HA 0.794 5.115 4.320 0.002 0.000 0.290 10 A C -0.997 176.580 177.584 -0.012 0.000 1.126 10 A CA -0.715 51.390 52.037 0.114 0.000 0.695 10 A CB 2.190 21.253 19.000 0.106 0.000 1.290 10 A HN 0.374 nan 8.150 nan 0.000 0.414 11 K N 0.106 120.534 120.400 0.046 0.000 2.568 11 K HA 0.381 4.702 4.320 0.002 0.000 0.273 11 K C -1.207 175.463 176.600 0.117 0.000 0.951 11 K CA -0.683 55.563 56.287 -0.068 0.000 0.854 11 K CB 1.932 34.065 32.500 -0.611 0.000 1.424 11 K HN 0.772 nan 8.250 nan 0.000 0.427 12 R N 1.363 121.886 120.500 0.040 0.000 2.401 12 R HA 0.281 4.622 4.340 0.002 0.000 0.299 12 R C -0.758 175.532 176.300 -0.016 0.000 1.064 12 R CA -0.173 55.880 56.100 -0.078 0.000 1.000 12 R CB 0.745 30.946 30.300 -0.166 0.000 0.973 12 R HN 0.157 nan 8.270 nan 0.000 0.438 13 V N 1.811 121.727 119.914 0.004 0.000 2.462 13 V HA 0.249 4.370 4.120 0.002 0.000 0.288 13 V C 0.150 176.240 176.094 -0.007 0.000 1.020 13 V CA 0.043 62.372 62.300 0.048 0.000 0.857 13 V CB 1.131 33.045 31.823 0.152 0.000 1.013 13 V HN 1.042 nan 8.190 nan 0.000 0.431 14 D N 2.405 122.791 120.400 -0.023 0.000 2.699 14 D HA 0.107 4.748 4.640 0.002 0.000 0.239 14 D C 1.609 177.870 176.300 -0.065 0.000 1.136 14 D CA 1.396 55.376 54.000 -0.034 0.000 0.668 14 D CB -1.417 39.373 40.800 -0.015 0.000 1.060 14 D HN 2.540 nan 8.370 nan 0.000 0.429 15 G N -1.366 107.368 108.800 -0.110 0.000 2.155 15 G HA2 -0.134 3.827 3.960 0.002 0.000 0.257 15 G HA3 -0.134 3.827 3.960 0.002 0.000 0.257 15 G C 0.086 174.839 174.900 -0.245 0.000 0.983 15 G CA 1.050 46.048 45.100 -0.169 0.000 0.676 15 G HN 1.269 nan 8.290 nan 0.000 0.528 16 E N -1.135 118.932 120.200 -0.222 0.000 2.227 16 E HA 0.618 4.969 4.350 0.002 0.000 0.268 16 E C -0.769 175.670 176.600 -0.267 0.000 0.907 16 E CA -1.071 55.194 56.400 -0.226 0.000 0.786 16 E CB 0.955 30.621 29.700 -0.057 0.000 1.191 16 E HN 0.040 nan 8.360 nan 0.000 0.411 17 F N 2.687 122.531 119.950 -0.176 0.000 2.404 17 F HA 0.235 4.763 4.527 0.002 0.000 0.359 17 F C 0.020 175.816 175.800 -0.007 0.000 1.134 17 F CA -0.296 57.601 58.000 -0.173 0.000 1.160 17 F CB 0.314 39.039 39.000 -0.459 0.000 1.186 17 F HN 0.145 nan 8.300 nan 0.000 0.526 18 M N 3.552 123.327 119.600 0.291 0.000 2.404 18 M HA 0.358 4.839 4.480 0.002 0.000 0.338 18 M C -0.529 175.988 176.300 0.361 0.000 1.150 18 M CA -1.016 54.445 55.300 0.267 0.000 1.016 18 M CB 1.646 34.398 32.600 0.253 0.000 1.672 18 M HN 0.035 nan 8.290 nan 0.000 0.448 19 V N 3.909 123.937 119.914 0.191 0.000 2.488 19 V HA 0.263 4.384 4.120 0.002 0.000 0.277 19 V C -0.444 175.711 176.094 0.102 0.000 1.046 19 V CA -0.055 62.339 62.300 0.156 0.000 0.986 19 V CB 0.067 31.856 31.823 -0.057 0.000 0.989 19 V HN 0.536 nan 8.190 nan 0.000 0.475 20 F N 2.987 122.928 119.950 -0.016 0.000 2.458 20 F HA 0.660 5.188 4.527 0.001 0.000 0.330 20 F C 0.801 176.596 175.800 -0.008 0.000 1.082 20 F CA -0.565 57.434 58.000 -0.002 0.000 0.995 20 F CB 2.037 41.053 39.000 0.026 0.000 1.170 20 F HN 0.606 nan 8.300 nan 0.000 0.478 21 T N -2.471 112.171 114.554 0.147 0.000 2.844 21 T HA 0.415 4.766 4.350 0.002 0.000 0.274 21 T C -0.901 173.905 174.700 0.177 0.000 0.991 21 T CA -0.828 61.314 62.100 0.070 0.000 0.983 21 T CB 0.562 69.394 68.868 -0.061 0.000 1.310 21 T HN 0.639 nan 8.240 nan 0.000 0.596 22 H N 0.106 119.211 119.070 0.059 0.000 2.591 22 H HA -0.079 4.478 4.556 0.002 0.000 0.325 22 H C 0.633 176.005 175.328 0.074 0.000 1.096 22 H CA 0.535 56.617 56.048 0.058 0.000 1.108 22 H CB -2.567 27.222 29.762 0.045 0.000 1.590 22 H HN 0.915 nan 8.280 nan 0.000 0.399 23 S N -1.144 114.633 115.700 0.128 0.000 3.581 23 S HA -0.159 4.312 4.470 0.002 0.000 0.354 23 S C 1.669 176.338 174.600 0.116 0.000 1.059 23 S CA 1.402 59.665 58.200 0.104 0.000 1.060 23 S CB -1.509 61.747 63.200 0.092 0.000 0.908 23 S HN 1.999 nan 8.310 nan 0.000 0.475 24 G N 0.226 109.122 108.800 0.159 0.000 2.176 24 G HA2 -0.352 3.608 3.960 0.002 0.000 0.252 24 G HA3 -0.352 3.608 3.960 0.002 0.000 0.252 24 G C 0.501 175.555 174.900 0.257 0.000 1.024 24 G CA 0.941 46.144 45.100 0.171 0.000 0.755 24 G HN 0.639 nan 8.290 nan 0.000 0.507 25 K N -0.941 119.645 120.400 0.310 0.000 2.313 25 K HA 0.132 4.453 4.320 0.002 0.000 0.197 25 K C 1.088 177.856 176.600 0.280 0.000 1.061 25 K CA 0.559 57.005 56.287 0.265 0.000 0.980 25 K CB 0.330 32.921 32.500 0.150 0.000 0.888 25 K HN 0.145 nan 8.250 nan 0.000 0.502 26 K N 2.254 122.794 120.400 0.233 0.000 2.292 26 K HA 0.109 4.429 4.320 0.002 0.000 0.270 26 K C -0.879 175.528 176.600 -0.322 0.000 1.062 26 K CA -0.468 55.826 56.287 0.012 0.000 0.916 26 K CB 0.531 33.081 32.500 0.082 0.000 1.166 26 K HN -0.153 nan 8.250 nan 0.000 0.458 27 N N 3.041 121.331 118.700 -0.683 0.000 2.423 27 N HA -0.069 4.672 4.740 0.002 0.000 0.275 27 N C 0.343 175.546 175.510 -0.512 0.000 1.283 27 N CA 0.457 52.853 53.050 -1.090 0.000 0.932 27 N CB 0.720 38.711 38.487 -0.827 0.000 1.185 27 N HN 0.727 nan 8.380 nan 0.000 0.483 28 T N 0.784 115.073 114.554 -0.442 0.000 3.051 28 T HA 0.054 4.405 4.350 0.002 0.000 0.269 28 T C 1.416 175.993 174.700 -0.205 0.000 1.127 28 T CA 0.705 62.648 62.100 -0.262 0.000 1.107 28 T CB -0.425 68.281 68.868 -0.270 0.000 0.898 28 T HN 0.607 nan 8.240 nan 0.000 0.517 29 G N 1.227 109.900 108.800 -0.212 0.000 2.189 29 G HA2 -0.247 3.714 3.960 0.002 0.000 0.267 29 G HA3 -0.247 3.714 3.960 0.002 0.000 0.267 29 G C 0.047 174.906 174.900 -0.068 0.000 0.975 29 G CA 0.336 45.364 45.100 -0.120 0.000 0.644 29 G HN 0.687 nan 8.290 nan 0.000 0.537 30 I N 0.858 121.377 120.570 -0.085 0.000 2.385 30 I HA 0.413 4.584 4.170 0.002 0.000 0.294 30 I C 0.953 177.106 176.117 0.059 0.000 0.988 30 I CA -0.959 60.331 61.300 -0.016 0.000 1.265 30 I CB 1.375 39.331 38.000 -0.075 0.000 1.388 30 I HN -0.051 nan 8.210 nan 0.000 0.480 31 L N 5.635 126.936 121.223 0.129 0.000 2.410 31 L HA 0.017 4.358 4.340 0.002 0.000 0.273 31 L C 1.258 178.293 176.870 0.275 0.000 1.152 31 L CA -0.198 54.756 54.840 0.190 0.000 0.855 31 L CB 0.817 42.995 42.059 0.198 0.000 1.129 31 L HN 0.613 nan 8.230 nan 0.000 0.463 32 L N 3.851 125.253 121.223 0.299 0.000 2.034 32 L HA -0.265 4.076 4.340 0.002 0.000 0.217 32 L C 2.659 179.777 176.870 0.415 0.000 1.077 32 L CA 1.985 57.037 54.840 0.354 0.000 0.769 32 L CB -0.701 41.528 42.059 0.283 0.000 0.890 32 L HN 0.732 nan 8.230 nan 0.000 0.435 33 R N -0.721 120.079 120.500 0.499 0.000 2.096 33 R HA -0.214 4.127 4.340 0.002 0.000 0.240 33 R C 1.916 178.357 176.300 0.234 0.000 1.139 33 R CA 2.217 58.541 56.100 0.372 0.000 0.952 33 R CB -0.478 30.033 30.300 0.350 0.000 0.854 33 R HN 0.491 nan 8.270 nan 0.000 0.436 34 D N -0.563 119.988 120.400 0.252 0.000 2.123 34 D HA -0.198 4.443 4.640 0.002 0.000 0.200 34 D C 1.584 178.047 176.300 0.272 0.000 0.976 34 D CA 0.889 55.021 54.000 0.220 0.000 0.831 34 D CB -0.512 40.419 40.800 0.219 0.000 0.974 34 D HN 0.433 nan 8.370 nan 0.000 0.469 35 W N 1.530 122.893 121.300 0.105 0.000 2.379 35 W HA -0.187 4.473 4.660 0.001 0.000 0.307 35 W C 1.855 178.427 176.519 0.089 0.000 1.200 35 W CA 0.680 58.084 57.345 0.098 0.000 1.297 35 W CB -0.040 29.482 29.460 0.105 0.000 1.140 35 W HN -0.219 nan 8.180 nan 0.000 0.507 36 V N 0.913 120.875 119.914 0.080 0.000 2.324 36 V HA -0.359 3.762 4.120 0.002 0.000 0.250 36 V C 2.137 178.169 176.094 -0.103 0.000 1.060 36 V CA 1.994 64.268 62.300 -0.042 0.000 1.042 36 V CB -1.177 30.679 31.823 0.055 0.000 0.650 36 V HN 0.087 nan 8.190 nan 0.000 0.450 37 V N -0.127 119.759 119.914 -0.046 0.000 2.244 37 V HA -0.232 3.889 4.120 0.002 0.000 0.244 37 V C 2.508 178.538 176.094 -0.106 0.000 1.042 37 V CA 2.122 64.389 62.300 -0.055 0.000 1.006 37 V CB -0.784 31.032 31.823 -0.010 0.000 0.641 37 V HN 0.616 nan 8.190 nan 0.000 0.446 38 E N 0.637 120.766 120.200 -0.119 0.000 2.130 38 E HA -0.208 4.143 4.350 0.002 0.000 0.196 38 E C 1.978 178.395 176.600 -0.305 0.000 0.998 38 E CA 1.796 58.096 56.400 -0.166 0.000 0.806 38 E CB -0.561 29.086 29.700 -0.087 0.000 0.738 38 E HN 0.319 nan 8.360 nan 0.000 0.459 39 V N 0.545 120.155 119.914 -0.507 0.000 2.358 39 V HA -0.235 3.886 4.120 0.002 0.000 0.246 39 V C 2.454 178.431 176.094 -0.194 0.000 1.047 39 V CA 2.215 64.243 62.300 -0.453 0.000 1.035 39 V CB -0.556 30.879 31.823 -0.648 0.000 0.658 39 V HN 0.472 nan 8.190 nan 0.000 0.452 40 E N 0.322 120.422 120.200 -0.166 0.000 2.051 40 E HA -0.221 4.130 4.350 0.002 0.000 0.192 40 E C 2.338 178.898 176.600 -0.066 0.000 0.991 40 E CA 1.887 58.229 56.400 -0.096 0.000 0.799 40 E CB -0.055 29.597 29.700 -0.080 0.000 0.748 40 E HN 0.435 nan 8.360 nan 0.000 0.449 41 K N 0.157 120.514 120.400 -0.071 0.000 2.057 41 K HA -0.124 4.197 4.320 0.002 0.000 0.207 41 K C 2.223 178.799 176.600 -0.040 0.000 1.049 41 K CA 1.433 57.691 56.287 -0.048 0.000 0.931 41 K CB -0.638 31.836 32.500 -0.044 0.000 0.714 41 K HN 0.281 nan 8.250 nan 0.000 0.440 42 R N 0.006 120.478 120.500 -0.047 0.000 2.193 42 R HA -0.083 4.258 4.340 0.002 0.000 0.229 42 R C 1.331 177.641 176.300 0.018 0.000 1.110 42 R CA 1.773 57.861 56.100 -0.020 0.000 0.988 42 R CB -0.267 30.027 30.300 -0.009 0.000 0.871 42 R HN 0.516 nan 8.270 nan 0.000 0.458 43 G N -2.477 106.335 108.800 0.021 0.000 2.164 43 G HA2 -0.120 3.841 3.960 0.002 0.000 0.154 43 G HA3 -0.120 3.841 3.960 0.002 0.000 0.154 43 G C 0.081 175.004 174.900 0.039 0.000 1.014 43 G CA -0.166 44.948 45.100 0.022 0.000 0.683 43 G HN 0.573 nan 8.290 nan 0.000 0.500 44 A N -0.123 122.714 122.820 0.029 0.000 2.492 44 A HA 0.626 4.947 4.320 0.002 0.000 0.236 44 A C 1.594 179.157 177.584 -0.035 0.000 1.078 44 A CA 1.412 53.426 52.037 -0.038 0.000 0.773 44 A CB 0.534 19.444 19.000 -0.151 0.000 1.023 44 A HN 1.573 nan 8.150 nan 0.000 0.504 45 G N -0.735 108.048 108.800 -0.028 0.000 3.079 45 G HA2 0.439 4.400 3.960 0.002 0.000 0.233 45 G HA3 0.439 4.400 3.960 0.002 0.000 0.233 45 G C 0.188 175.072 174.900 -0.028 0.000 1.062 45 G CA 0.643 45.729 45.100 -0.023 0.000 0.809 45 G HN 0.796 nan 8.290 nan 0.000 0.535 46 E N -0.579 119.600 120.200 -0.035 0.000 2.388 46 E HA 0.522 4.873 4.350 0.002 0.000 0.280 46 E C -1.815 174.757 176.600 -0.046 0.000 1.019 46 E CA -0.721 55.661 56.400 -0.030 0.000 0.806 46 E CB 2.063 31.758 29.700 -0.008 0.000 1.246 46 E HN -0.022 nan 8.360 nan 0.000 0.443 47 I N 3.280 123.831 120.570 -0.033 0.000 2.418 47 I HA 0.267 4.438 4.170 0.002 0.000 0.287 47 I C -0.885 175.231 176.117 -0.002 0.000 1.008 47 I CA -0.917 60.364 61.300 -0.031 0.000 1.104 47 I CB 1.548 39.530 38.000 -0.029 0.000 1.264 47 I HN 0.377 nan 8.210 nan 0.000 0.438 48 L N 8.299 129.527 121.223 0.010 0.000 2.268 48 L HA 0.392 4.733 4.340 0.002 0.000 0.289 48 L C -0.906 175.989 176.870 0.041 0.000 1.064 48 L CA -0.237 54.621 54.840 0.031 0.000 0.824 48 L CB 0.788 42.872 42.059 0.040 0.000 1.202 48 L HN 0.478 nan 8.230 nan 0.000 0.433 49 L N 5.355 126.600 121.223 0.036 0.000 2.272 49 L HA 0.504 4.845 4.340 0.002 0.000 0.284 49 L C -0.307 176.587 176.870 0.040 0.000 1.045 49 L CA 0.330 55.192 54.840 0.036 0.000 0.842 49 L CB 0.917 42.985 42.059 0.014 0.000 1.224 49 L HN 0.616 nan 8.230 nan 0.000 0.430 50 T N 3.039 117.621 114.554 0.047 0.000 2.744 50 T HA 0.241 4.592 4.350 0.002 0.000 0.291 50 T C 0.054 174.764 174.700 0.016 0.000 0.957 50 T CA -0.212 61.914 62.100 0.044 0.000 1.002 50 T CB 0.945 69.841 68.868 0.046 0.000 0.919 50 T HN 0.612 nan 8.240 nan 0.000 0.468 51 S N 3.497 119.203 115.700 0.010 0.000 2.400 51 S HA 0.222 4.693 4.470 0.002 0.000 0.295 51 S C 1.378 175.954 174.600 -0.040 0.000 1.113 51 S CA -0.812 57.377 58.200 -0.019 0.000 1.064 51 S CB -0.427 62.766 63.200 -0.011 0.000 0.990 51 S HN 0.599 nan 8.310 nan 0.000 0.502 52 I N 3.588 124.110 120.570 -0.079 0.000 2.614 52 I HA -0.092 4.079 4.170 0.002 0.000 0.258 52 I C 1.730 177.779 176.117 -0.114 0.000 1.189 52 I CA 0.723 61.950 61.300 -0.122 0.000 1.462 52 I CB -0.122 37.728 38.000 -0.250 0.000 1.092 52 I HN 0.537 nan 8.210 nan 0.000 0.442 53 D N 0.733 121.079 120.400 -0.090 0.000 2.178 53 D HA -0.090 4.551 4.640 0.002 0.000 0.202 53 D C 2.203 178.468 176.300 -0.059 0.000 0.974 53 D CA 0.934 54.895 54.000 -0.066 0.000 0.841 53 D CB -0.002 40.783 40.800 -0.025 0.000 0.953 53 D HN 0.205 nan 8.370 nan 0.000 0.478 54 R N 0.508 120.972 120.500 -0.059 0.000 2.282 54 R HA 0.047 4.388 4.340 0.002 0.000 0.195 54 R C -0.077 176.169 176.300 -0.090 0.000 0.909 54 R CA -0.140 55.910 56.100 -0.083 0.000 1.039 54 R CB -0.351 29.890 30.300 -0.098 0.000 1.015 54 R HN 0.051 nan 8.270 nan 0.000 0.513 55 D N 1.345 121.705 120.400 -0.067 0.000 2.402 55 D HA 0.111 4.752 4.640 0.002 0.000 0.268 55 D C 0.123 176.393 176.300 -0.050 0.000 1.294 55 D CA 0.952 54.919 54.000 -0.055 0.000 0.945 55 D CB -0.000 40.780 40.800 -0.034 0.000 1.112 55 D HN 0.422 nan 8.370 nan 0.000 0.517 56 G N 3.211 111.974 108.800 -0.061 0.000 2.540 56 G HA2 -0.163 3.798 3.960 0.002 0.000 0.260 56 G HA3 -0.163 3.798 3.960 0.002 0.000 0.260 56 G C 0.687 175.559 174.900 -0.046 0.000 0.993 56 G CA 0.432 45.508 45.100 -0.040 0.000 1.327 56 G HN 0.795 nan 8.290 nan 0.000 0.485 57 T N -2.775 111.735 114.554 -0.072 0.000 3.172 57 T HA 0.295 4.646 4.350 0.002 0.000 0.261 57 T C 1.311 175.968 174.700 -0.070 0.000 0.854 57 T CA 0.950 63.010 62.100 -0.067 0.000 0.848 57 T CB 0.058 68.877 68.868 -0.082 0.000 1.267 57 T HN 1.143 nan 8.240 nan 0.000 0.581 58 K N 0.541 120.882 120.400 -0.100 0.000 3.606 58 K HA -0.195 4.126 4.320 0.002 0.000 0.289 58 K C 1.240 177.795 176.600 -0.074 0.000 1.221 58 K CA 1.415 57.660 56.287 -0.070 0.000 1.028 58 K CB -2.409 30.083 32.500 -0.012 0.000 1.299 58 K HN 0.561 nan 8.250 nan 0.000 0.454 59 S N 0.670 116.286 115.700 -0.141 0.000 2.595 59 S HA 0.185 4.656 4.470 0.002 0.000 0.235 59 S C 1.010 175.386 174.600 -0.373 0.000 0.974 59 S CA 0.767 58.876 58.200 -0.152 0.000 0.942 59 S CB 0.398 63.529 63.200 -0.114 0.000 0.766 59 S HN 0.828 nan 8.310 nan 0.000 0.536 60 G N 0.127 108.505 108.800 -0.703 0.000 2.555 60 G HA2 -0.070 3.891 3.960 0.002 0.000 0.686 60 G HA3 -0.070 3.891 3.960 0.002 0.000 0.686 60 G C -0.871 173.642 174.900 -0.644 0.000 1.275 60 G CA -1.177 43.168 45.100 -1.257 0.000 0.871 60 G HN 0.143 nan 8.290 nan 0.000 0.603 61 Y N -0.020 120.030 120.300 -0.416 0.000 2.330 61 Y HA 0.402 4.952 4.550 0.001 0.000 0.341 61 Y C 1.264 177.071 175.900 -0.155 0.000 1.278 61 Y CA 0.614 58.580 58.100 -0.224 0.000 1.453 61 Y CB 0.710 39.063 38.460 -0.178 0.000 1.342 61 Y HN 0.475 nan 8.280 nan 0.000 0.590 62 D N 0.736 121.191 120.400 0.091 0.000 2.619 62 D HA 0.031 4.672 4.640 0.002 0.000 0.224 62 D C 1.005 177.331 176.300 0.044 0.000 1.133 62 D CA 0.100 54.123 54.000 0.039 0.000 1.017 62 D CB -0.041 40.771 40.800 0.020 0.000 1.077 62 D HN 0.730 nan 8.370 nan 0.000 0.503 63 T N -0.747 113.837 114.554 0.050 0.000 2.759 63 T HA -0.219 4.132 4.350 0.002 0.000 0.269 63 T C 1.596 176.337 174.700 0.070 0.000 1.042 63 T CA 0.994 63.124 62.100 0.051 0.000 1.140 63 T CB -0.069 68.828 68.868 0.049 0.000 0.864 63 T HN 0.409 nan 8.240 nan 0.000 0.455 64 E N 0.622 120.879 120.200 0.095 0.000 2.038 64 E HA -0.183 4.168 4.350 0.002 0.000 0.195 64 E C 2.219 178.916 176.600 0.163 0.000 1.000 64 E CA 1.376 57.875 56.400 0.165 0.000 0.803 64 E CB -0.281 29.548 29.700 0.215 0.000 0.750 64 E HN 0.589 nan 8.360 nan 0.000 0.448 65 M N 0.420 120.027 119.600 0.013 0.000 2.159 65 M HA -0.162 4.319 4.480 0.002 0.000 0.263 65 M C 2.062 178.288 176.300 -0.123 0.000 1.063 65 M CA 1.327 56.412 55.300 -0.358 0.000 1.110 65 M CB -0.065 32.234 32.600 -0.501 0.000 1.374 65 M HN 0.145 nan 8.290 nan 0.000 0.411 66 I N -0.221 120.331 120.570 -0.030 0.000 2.179 66 I HA -0.321 3.850 4.170 0.002 0.000 0.242 66 I C 2.473 178.616 176.117 0.043 0.000 1.088 66 I CA 1.381 62.682 61.300 0.001 0.000 1.357 66 I CB -0.510 37.489 38.000 -0.001 0.000 1.051 66 I HN 0.280 nan 8.210 nan 0.000 0.409 67 R N -0.013 120.532 120.500 0.076 0.000 2.092 67 R HA -0.169 4.172 4.340 0.002 0.000 0.231 67 R C 2.367 178.737 176.300 0.116 0.000 1.119 67 R CA 1.531 57.685 56.100 0.089 0.000 0.970 67 R CB -0.495 29.866 30.300 0.102 0.000 0.864 67 R HN 0.284 nan 8.270 nan 0.000 0.440 68 F N 0.934 120.892 119.950 0.014 0.000 2.126 68 F HA -0.223 4.305 4.527 0.001 0.000 0.299 68 F C 1.912 177.713 175.800 0.000 0.000 1.096 68 F CA 1.343 59.368 58.000 0.041 0.000 1.255 68 F CB 0.044 39.089 39.000 0.075 0.000 0.997 68 F HN -0.265 nan 8.300 nan 0.000 0.479 69 V N 0.046 120.022 119.914 0.103 0.000 2.649 69 V HA -0.126 3.995 4.120 0.002 0.000 0.248 69 V C 2.321 178.390 176.094 -0.042 0.000 1.054 69 V CA 1.435 63.749 62.300 0.023 0.000 1.073 69 V CB -0.518 31.344 31.823 0.065 0.000 0.699 69 V HN 0.197 nan 8.190 nan 0.000 0.463 70 R N 1.584 122.071 120.500 -0.021 0.000 2.112 70 R HA -0.175 4.166 4.340 0.002 0.000 0.242 70 R C -0.298 175.975 176.300 -0.046 0.000 1.137 70 R CA 2.418 58.504 56.100 -0.023 0.000 0.944 70 R CB -1.818 28.480 30.300 -0.003 0.000 0.857 70 R HN 0.392 nan 8.270 nan 0.000 0.435 71 P HA -0.071 nan 4.420 nan 0.000 0.222 71 P C 0.639 177.887 177.300 -0.087 0.000 1.147 71 P CA 1.170 64.223 63.100 -0.078 0.000 0.790 71 P CB -0.011 31.628 31.700 -0.103 0.000 0.780 72 L N -2.775 118.385 121.223 -0.106 0.000 2.446 72 L HA 0.126 4.466 4.340 0.002 0.000 0.219 72 L C 1.131 177.965 176.870 -0.059 0.000 1.116 72 L CA 0.568 55.351 54.840 -0.094 0.000 0.844 72 L CB -0.346 41.641 42.059 -0.120 0.000 0.970 72 L HN -0.018 nan 8.230 nan 0.000 0.457 73 T N -1.453 113.071 114.554 -0.051 0.000 2.900 73 T HA 0.245 4.596 4.350 0.002 0.000 0.303 73 T C 0.815 175.492 174.700 -0.039 0.000 1.142 73 T CA -0.097 61.977 62.100 -0.044 0.000 1.007 73 T CB 1.739 70.581 68.868 -0.044 0.000 1.156 73 T HN 0.160 nan 8.240 nan 0.000 0.490 74 T N 1.896 116.427 114.554 -0.038 0.000 3.100 74 T HA 0.322 4.673 4.350 0.002 0.000 0.253 74 T C 0.954 175.633 174.700 -0.035 0.000 1.118 74 T CA 0.033 62.112 62.100 -0.035 0.000 1.058 74 T CB -0.443 68.405 68.868 -0.034 0.000 0.953 74 T HN 0.449 nan 8.240 nan 0.000 0.515 75 L N 1.657 122.858 121.223 -0.038 0.000 2.452 75 L HA 0.367 4.708 4.340 0.002 0.000 0.267 75 L C -2.268 174.585 176.870 -0.029 0.000 1.188 75 L CA -2.458 52.360 54.840 -0.037 0.000 0.821 75 L CB -0.108 41.924 42.059 -0.045 0.000 1.102 75 L HN -0.084 nan 8.230 nan 0.000 0.470 76 P HA 0.103 nan 4.420 nan 0.000 0.264 76 P C -0.774 176.520 177.300 -0.011 0.000 1.193 76 P CA 0.439 63.528 63.100 -0.019 0.000 0.763 76 P CB 0.401 32.088 31.700 -0.022 0.000 0.810 77 I N 4.386 124.957 120.570 0.001 0.000 2.378 77 I HA 0.330 4.501 4.170 0.002 0.000 0.291 77 I C 0.174 176.303 176.117 0.020 0.000 0.992 77 I CA -0.653 60.650 61.300 0.006 0.000 1.154 77 I CB 1.095 39.098 38.000 0.005 0.000 1.315 77 I HN 0.126 nan 8.210 nan 0.000 0.448 78 I N 6.035 126.616 120.570 0.018 0.000 2.321 78 I HA 0.466 4.637 4.170 0.002 0.000 0.291 78 I C 0.471 176.589 176.117 0.002 0.000 0.998 78 I CA -0.319 60.996 61.300 0.025 0.000 1.227 78 I CB 1.469 39.492 38.000 0.038 0.000 1.368 78 I HN 0.566 nan 8.210 nan 0.000 0.466 79 A N 4.746 127.528 122.820 -0.062 0.000 2.316 79 A HA 0.734 5.055 4.320 0.002 0.000 0.284 79 A C -0.059 177.540 177.584 0.024 0.000 1.115 79 A CA -0.266 51.706 52.037 -0.108 0.000 0.812 79 A CB 1.063 19.834 19.000 -0.383 0.000 1.064 79 A HN 0.640 nan 8.150 nan 0.000 0.489 80 S N 0.450 116.261 115.700 0.186 0.000 2.566 80 S HA 0.660 5.131 4.470 0.002 0.000 0.273 80 S C -0.491 174.238 174.600 0.214 0.000 1.157 80 S CA 0.581 58.938 58.200 0.261 0.000 0.938 80 S CB 0.844 64.123 63.200 0.132 0.000 1.087 80 S HN 2.773 nan 8.310 nan 0.000 0.474 81 G N 1.861 110.737 108.800 0.126 0.000 3.209 81 G HA2 0.446 4.407 3.960 0.002 0.000 0.686 81 G HA3 0.446 4.407 3.960 0.002 0.000 0.686 81 G C 0.844 175.602 174.900 -0.238 0.000 1.065 81 G CA 0.476 45.549 45.100 -0.046 0.000 0.812 81 G HN 2.282 nan 8.290 nan 0.000 0.573 82 G N 0.051 108.646 108.800 -0.341 0.000 2.259 82 G HA2 0.293 4.254 3.960 0.002 0.000 0.217 82 G HA3 0.293 4.254 3.960 0.002 0.000 0.217 82 G C 1.215 175.713 174.900 -0.669 0.000 1.001 82 G CA 1.150 45.971 45.100 -0.466 0.000 0.627 82 G HN 2.644 nan 8.290 nan 0.000 0.501 83 A N 0.484 122.732 122.820 -0.953 0.000 2.540 83 A HA 0.598 4.919 4.320 0.002 0.000 0.239 83 A C 1.462 178.902 177.584 -0.239 0.000 1.061 83 A CA 1.587 53.181 52.037 -0.739 0.000 0.758 83 A CB 0.449 19.015 19.000 -0.723 0.000 0.991 83 A HN 1.886 nan 8.150 nan 0.000 0.502 84 G N 0.785 109.594 108.800 0.014 0.000 3.193 84 G HA2 0.343 4.304 3.960 0.002 0.000 0.183 84 G HA3 0.343 4.304 3.960 0.002 0.000 0.183 84 G C 0.121 174.959 174.900 -0.104 0.000 1.254 84 G CA 0.368 45.467 45.100 -0.002 0.000 0.898 84 G HN 0.772 nan 8.290 nan 0.000 0.816 85 K N -0.158 120.055 120.400 -0.312 0.000 2.551 85 K HA 0.448 4.769 4.320 0.002 0.000 0.269 85 K C 0.609 176.979 176.600 -0.383 0.000 0.949 85 K CA -0.865 55.174 56.287 -0.413 0.000 0.849 85 K CB 1.982 34.071 32.500 -0.686 0.000 1.411 85 K HN -0.106 nan 8.250 nan 0.000 0.432 86 M N 1.951 121.485 119.600 -0.110 0.000 2.202 86 M HA -0.096 4.385 4.480 0.002 0.000 0.262 86 M C 0.898 177.252 176.300 0.090 0.000 1.063 86 M CA 2.002 57.392 55.300 0.150 0.000 1.097 86 M CB -0.062 32.633 32.600 0.158 0.000 1.382 86 M HN 0.688 nan 8.290 nan 0.000 0.413 87 E N -1.060 119.083 120.200 -0.096 0.000 2.150 87 E HA -0.145 4.206 4.350 0.002 0.000 0.193 87 E C 1.742 178.350 176.600 0.014 0.000 0.985 87 E CA 1.403 57.781 56.400 -0.036 0.000 0.814 87 E CB -0.481 29.175 29.700 -0.074 0.000 0.752 87 E HN 0.686 nan 8.360 nan 0.000 0.466 88 H N -1.076 117.922 119.070 -0.119 0.000 2.394 88 H HA -0.196 4.361 4.556 0.001 0.000 0.297 88 H C 1.457 176.715 175.328 -0.117 0.000 1.113 88 H CA 1.106 57.076 56.048 -0.130 0.000 1.277 88 H CB -0.184 29.409 29.762 -0.282 0.000 1.370 88 H HN 0.178 nan 8.280 nan 0.000 0.506 89 F N 0.444 120.443 119.950 0.081 0.000 2.146 89 F HA -0.149 4.379 4.527 0.002 0.000 0.298 89 F C 2.293 177.775 175.800 -0.530 0.000 1.096 89 F CA 0.827 58.609 58.000 -0.362 0.000 1.275 89 F CB -0.589 38.240 39.000 -0.284 0.000 1.008 89 F HN 0.056 nan 8.300 nan 0.000 0.480 90 L N -0.389 120.887 121.223 0.088 0.000 2.005 90 L HA -0.186 4.155 4.340 0.002 0.000 0.207 90 L C 2.401 179.352 176.870 0.135 0.000 1.072 90 L CA 1.519 56.480 54.840 0.201 0.000 0.744 90 L CB -0.976 41.188 42.059 0.175 0.000 0.895 90 L HN 0.106 nan 8.230 nan 0.000 0.433 91 E N 0.297 120.552 120.200 0.091 0.000 2.114 91 E HA -0.303 4.047 4.350 0.002 0.000 0.199 91 E C 2.210 178.836 176.600 0.043 0.000 1.008 91 E CA 1.573 58.024 56.400 0.084 0.000 0.810 91 E CB -0.096 29.676 29.700 0.121 0.000 0.739 91 E HN 0.527 nan 8.360 nan 0.000 0.456 92 A N 0.129 122.913 122.820 -0.060 0.000 1.898 92 A HA -0.106 4.215 4.320 0.002 0.000 0.214 92 A C 1.795 179.359 177.584 -0.033 0.000 1.183 92 A CA 0.783 52.719 52.037 -0.169 0.000 0.622 92 A CB -0.479 18.172 19.000 -0.581 0.000 0.824 92 A HN 0.171 nan 8.150 nan 0.000 0.444 93 F N -0.449 119.510 119.950 0.015 0.000 2.134 93 F HA -0.090 4.438 4.527 0.001 0.000 0.299 93 F C 2.027 177.844 175.800 0.030 0.000 1.097 93 F CA 0.824 58.838 58.000 0.024 0.000 1.264 93 F CB -1.067 37.972 39.000 0.066 0.000 1.001 93 F HN 0.204 nan 8.300 nan 0.000 0.479 94 L N 0.387 121.752 121.223 0.237 0.000 2.042 94 L HA -0.152 4.189 4.340 0.002 0.000 0.210 94 L C 2.345 179.276 176.870 0.103 0.000 1.076 94 L CA 1.874 56.802 54.840 0.146 0.000 0.749 94 L CB -0.946 41.186 42.059 0.121 0.000 0.893 94 L HN 0.070 nan 8.230 nan 0.000 0.432 95 A N -1.523 121.350 122.820 0.088 0.000 2.172 95 A HA 0.274 4.595 4.320 0.002 0.000 0.216 95 A C 1.776 179.396 177.584 0.059 0.000 1.154 95 A CA 1.018 53.094 52.037 0.065 0.000 0.701 95 A CB -0.712 18.318 19.000 0.050 0.000 0.789 95 A HN 0.787 nan 8.150 nan 0.000 0.465 96 G N -2.839 106.007 108.800 0.077 0.000 2.205 96 G HA2 0.203 4.164 3.960 0.002 0.000 0.180 96 G HA3 0.203 4.164 3.960 0.002 0.000 0.180 96 G C 0.323 175.263 174.900 0.066 0.000 1.004 96 G CA 0.019 45.155 45.100 0.060 0.000 0.670 96 G HN 1.457 nan 8.290 nan 0.000 0.496 97 A N 0.367 123.244 122.820 0.096 0.000 2.450 97 A HA 0.575 4.895 4.320 0.002 0.000 0.255 97 A C 0.909 178.612 177.584 0.200 0.000 1.096 97 A CA 0.925 53.024 52.037 0.103 0.000 0.778 97 A CB 0.249 19.266 19.000 0.029 0.000 1.031 97 A HN 0.232 nan 8.150 nan 0.000 0.494 98 D N 0.658 121.122 120.400 0.108 0.000 2.323 98 D HA 0.095 4.736 4.640 0.002 0.000 0.209 98 D C 0.244 176.610 176.300 0.110 0.000 0.973 98 D CA 1.356 55.383 54.000 0.046 0.000 0.874 98 D CB 0.164 40.959 40.800 -0.007 0.000 0.930 98 D HN 0.578 nan 8.370 nan 0.000 0.521 99 K N -0.542 120.009 120.400 0.251 0.000 2.556 99 K HA 0.756 5.076 4.320 0.002 0.000 0.274 99 K C -1.608 175.121 176.600 0.215 0.000 0.966 99 K CA -0.924 55.554 56.287 0.318 0.000 0.865 99 K CB 2.767 35.342 32.500 0.125 0.000 1.444 99 K HN -0.085 nan 8.250 nan 0.000 0.433 100 A N 1.504 124.411 122.820 0.145 0.000 2.371 100 A HA 0.612 4.933 4.320 0.002 0.000 0.311 100 A C -1.658 176.026 177.584 0.166 0.000 1.068 100 A CA -0.646 51.380 52.037 -0.018 0.000 0.744 100 A CB 1.111 20.010 19.000 -0.169 0.000 1.239 100 A HN 0.514 nan 8.150 nan 0.000 0.435 101 L N 2.602 123.953 121.223 0.214 0.000 2.260 101 L HA 0.654 4.995 4.340 0.002 0.000 0.289 101 L C 0.658 177.757 176.870 0.382 0.000 1.057 101 L CA 0.046 55.031 54.840 0.243 0.000 0.811 101 L CB 0.590 42.754 42.059 0.175 0.000 1.184 101 L HN 0.886 nan 8.230 nan 0.000 0.429 102 A N 4.614 127.638 122.820 0.340 0.000 2.425 102 A HA 0.658 4.979 4.320 0.002 0.000 0.242 102 A C 0.537 178.240 177.584 0.198 0.000 1.077 102 A CA 0.068 52.345 52.037 0.399 0.000 0.781 102 A CB -0.009 19.167 19.000 0.293 0.000 1.020 102 A HN 1.110 nan 8.150 nan 0.000 0.494 103 A N 1.508 124.404 122.820 0.126 0.000 2.429 103 A HA 0.449 4.770 4.320 0.002 0.000 0.242 103 A C 0.885 178.453 177.584 -0.027 0.000 1.088 103 A CA 0.106 52.150 52.037 0.013 0.000 0.784 103 A CB -0.340 18.647 19.000 -0.022 0.000 1.038 103 A HN 1.118 nan 8.150 nan 0.000 0.501 104 S N -0.090 115.531 115.700 -0.132 0.000 2.629 104 S HA 0.245 4.716 4.470 0.002 0.000 0.302 104 S C -0.029 174.332 174.600 -0.399 0.000 1.244 104 S CA -0.142 57.848 58.200 -0.349 0.000 1.098 104 S CB -0.344 62.504 63.200 -0.587 0.000 0.858 104 S HN 0.519 nan 8.310 nan 0.000 0.502 105 V N 5.811 125.584 119.914 -0.235 0.000 2.398 105 V HA 0.452 4.573 4.120 0.002 0.000 0.286 105 V C -0.064 175.974 176.094 -0.093 0.000 1.026 105 V CA -0.623 61.666 62.300 -0.018 0.000 0.868 105 V CB 0.521 32.463 31.823 0.198 0.000 0.982 105 V HN 0.665 nan 8.190 nan 0.000 0.443 114 R N 1.037 121.532 120.500 -0.010 0.000 2.152 114 R HA -0.090 4.251 4.340 0.002 0.000 0.232 114 R C 1.953 178.261 176.300 0.014 0.000 1.117 114 R CA 1.834 57.930 56.100 -0.006 0.000 0.981 114 R CB -0.136 30.160 30.300 -0.008 0.000 0.870 114 R HN 0.882 nan 8.270 nan 0.000 0.451 115 E N 0.854 121.071 120.200 0.027 0.000 2.076 115 E HA -0.143 4.208 4.350 0.002 0.000 0.190 115 E C 1.895 178.549 176.600 0.091 0.000 0.979 115 E CA 0.412 56.841 56.400 0.048 0.000 0.807 115 E CB 0.087 29.808 29.700 0.035 0.000 0.761 115 E HN 0.101 nan 8.360 nan 0.000 0.454 116 L N 1.925 123.201 121.223 0.088 0.000 2.046 116 L HA -0.166 4.175 4.340 0.002 0.000 0.208 116 L C 2.255 179.206 176.870 0.136 0.000 1.077 116 L CA 2.015 56.946 54.840 0.151 0.000 0.747 116 L CB -0.582 41.545 42.059 0.113 0.000 0.896 116 L HN 0.016 nan 8.230 nan 0.000 0.432 117 K N -0.846 119.584 120.400 0.050 0.000 2.032 117 K HA -0.206 4.115 4.320 0.002 0.000 0.209 117 K C 1.981 178.590 176.600 0.015 0.000 1.048 117 K CA 1.658 57.951 56.287 0.011 0.000 0.927 117 K CB -0.064 32.424 32.500 -0.020 0.000 0.712 117 K HN 0.303 nan 8.250 nan 0.000 0.441 118 E N -0.056 120.167 120.200 0.038 0.000 2.051 118 E HA -0.213 4.138 4.350 0.002 0.000 0.192 118 E C 1.843 178.477 176.600 0.055 0.000 0.991 118 E CA 1.120 57.541 56.400 0.035 0.000 0.799 118 E CB -0.542 29.183 29.700 0.042 0.000 0.748 118 E HN 0.471 nan 8.360 nan 0.000 0.449 119 Y N 1.322 121.619 120.300 -0.004 0.000 2.256 119 Y HA -0.127 4.424 4.550 0.001 0.000 0.288 119 Y C 1.559 177.452 175.900 -0.012 0.000 1.155 119 Y CA 0.971 59.072 58.100 0.002 0.000 1.203 119 Y CB -0.322 38.153 38.460 0.024 0.000 0.980 119 Y HN -0.071 nan 8.280 nan 0.000 0.530 120 L N 1.602 122.697 121.223 -0.214 0.000 2.933 120 L HA 0.034 4.374 4.340 0.002 0.000 0.258 120 L C 0.132 176.823 176.870 -0.298 0.000 1.253 120 L CA 0.646 55.289 54.840 -0.329 0.000 1.096 120 L CB -0.779 41.175 42.059 -0.175 0.000 1.432 120 L HN 0.137 nan 8.230 nan 0.000 0.418 127 G N -0.273 108.438 108.800 -0.149 0.000 2.284 127 G HA2 -0.126 3.835 3.960 0.002 0.000 0.216 127 G HA3 -0.126 3.835 3.960 0.002 0.000 0.216 127 G C 0.087 174.882 174.900 -0.175 0.000 1.009 127 G CA 0.424 45.440 45.100 -0.140 0.000 0.625 127 G HN 0.949 nan 8.290 nan 0.000 0.501 128 Q N 0.810 120.448 119.800 -0.269 0.000 2.241 128 Q HA 0.701 5.042 4.340 0.002 0.000 0.254 128 Q C -0.002 175.844 176.000 -0.258 0.000 0.917 128 Q CA 0.275 55.830 55.803 -0.414 0.000 0.919 128 Q CB 1.879 30.081 28.738 -0.895 0.000 1.237 128 Q HN 0.898 nan 8.270 nan 0.000 0.434 129 A N 1.820 124.594 122.820 -0.078 0.000 2.566 129 A HA 0.670 4.991 4.320 0.002 0.000 0.292 129 A C -1.214 176.470 177.584 0.167 0.000 1.112 129 A CA -0.593 51.460 52.037 0.028 0.000 0.707 129 A CB 1.568 20.559 19.000 -0.016 0.000 1.302 129 A HN 0.456 nan 8.150 nan 0.000 0.409 130 V N 1.269 121.189 119.914 0.010 0.000 2.394 130 V HA 0.424 4.545 4.120 0.002 0.000 0.282 130 V C -0.188 175.869 176.094 -0.062 0.000 1.031 130 V CA -0.404 61.818 62.300 -0.129 0.000 0.881 130 V CB 1.284 32.836 31.823 -0.452 0.000 0.982 130 V HN 0.620 nan 8.190 nan 0.000 0.451 131 V N 5.946 125.860 119.914 0.001 0.000 2.439 131 V HA 0.447 4.568 4.120 0.002 0.000 0.282 131 V C -0.023 176.090 176.094 0.032 0.000 1.039 131 V CA -0.512 61.800 62.300 0.020 0.000 0.913 131 V CB 1.751 33.603 31.823 0.048 0.000 0.983 131 V HN 0.589 nan 8.190 nan 0.000 0.460 132 V N 3.758 123.681 119.914 0.015 0.000 2.417 132 V HA 0.672 4.793 4.120 0.002 0.000 0.291 132 V C 0.475 176.601 176.094 0.053 0.000 1.024 132 V CA -0.676 61.644 62.300 0.033 0.000 0.861 132 V CB 1.729 33.547 31.823 -0.009 0.000 0.985 132 V HN 1.003 nan 8.190 nan 0.000 0.436 133 A N 6.578 129.442 122.820 0.073 0.000 2.362 133 A HA 0.749 5.070 4.320 0.002 0.000 0.276 133 A C -0.432 177.225 177.584 0.122 0.000 1.153 133 A CA -0.083 51.999 52.037 0.076 0.000 0.813 133 A CB -0.089 18.943 19.000 0.054 0.000 1.081 133 A HN 0.772 nan 8.150 nan 0.000 0.507 134 I N 2.671 123.317 120.570 0.127 0.000 2.418 134 I HA 0.267 4.438 4.170 0.002 0.000 0.287 134 I C -1.146 175.043 176.117 0.120 0.000 1.008 134 I CA -0.679 60.735 61.300 0.190 0.000 1.104 134 I CB 2.101 40.249 38.000 0.247 0.000 1.264 134 I HN 0.510 nan 8.210 nan 0.000 0.438 135 D N 5.986 126.452 120.400 0.110 0.000 2.256 135 D HA 0.699 5.340 4.640 0.002 0.000 0.240 135 D C -0.419 175.949 176.300 0.113 0.000 1.062 135 D CA -0.080 53.970 54.000 0.085 0.000 0.832 135 D CB 2.149 42.996 40.800 0.079 0.000 1.135 135 D HN 0.586 nan 8.370 nan 0.000 0.484 136 A N 2.086 124.945 122.820 0.064 0.000 2.485 136 A HA 0.837 5.157 4.320 0.002 0.000 0.292 136 A C -0.678 176.904 177.584 -0.003 0.000 1.147 136 A CA -0.702 51.388 52.037 0.089 0.000 0.750 136 A CB 1.949 20.992 19.000 0.071 0.000 1.331 136 A HN 0.392 nan 8.150 nan 0.000 0.419 137 K N 0.015 120.435 120.400 0.034 0.000 2.562 137 K HA 0.414 4.735 4.320 0.002 0.000 0.267 137 K C -1.152 175.480 176.600 0.055 0.000 0.938 137 K CA -0.655 55.566 56.287 -0.111 0.000 0.840 137 K CB 1.821 33.913 32.500 -0.681 0.000 1.390 137 K HN 0.757 nan 8.250 nan 0.000 0.428 138 R N 1.370 121.864 120.500 -0.010 0.000 2.401 138 R HA 0.290 4.631 4.340 0.002 0.000 0.299 138 R C -0.816 175.446 176.300 -0.064 0.000 1.064 138 R CA -0.286 55.743 56.100 -0.118 0.000 1.000 138 R CB 0.987 31.178 30.300 -0.181 0.000 0.973 138 R HN 0.122 nan 8.270 nan 0.000 0.438 139 V N 4.543 124.435 119.914 -0.036 0.000 2.462 139 V HA 0.075 4.196 4.120 0.002 0.000 0.288 139 V C -0.775 175.303 176.094 -0.027 0.000 1.020 139 V CA -0.605 61.711 62.300 0.026 0.000 0.857 139 V CB 1.446 33.354 31.823 0.143 0.000 1.013 139 V HN 0.913 nan 8.190 nan 0.000 0.431 140 D N 4.509 124.886 120.400 -0.039 0.000 2.697 140 D HA -0.190 4.451 4.640 0.002 0.000 0.238 140 D C 1.326 177.573 176.300 -0.089 0.000 1.152 140 D CA 1.421 55.392 54.000 -0.050 0.000 0.666 140 D CB -0.808 39.977 40.800 -0.026 0.000 1.037 140 D HN 1.355 nan 8.370 nan 0.000 0.423 141 G N -0.242 108.474 108.800 -0.140 0.000 2.212 141 G HA2 -0.344 3.617 3.960 0.002 0.000 0.267 141 G HA3 -0.344 3.617 3.960 0.002 0.000 0.267 141 G C 0.075 174.800 174.900 -0.292 0.000 1.002 141 G CA 0.812 45.783 45.100 -0.214 0.000 0.729 141 G HN 0.468 nan 8.290 nan 0.000 0.517 142 E N -0.710 119.341 120.200 -0.249 0.000 2.183 142 E HA 0.525 4.876 4.350 0.002 0.000 0.271 142 E C -0.477 175.961 176.600 -0.271 0.000 0.919 142 E CA -1.019 55.239 56.400 -0.237 0.000 0.781 142 E CB 0.876 30.532 29.700 -0.072 0.000 1.140 142 E HN 0.052 nan 8.360 nan 0.000 0.402 143 F N 2.507 122.333 119.950 -0.207 0.000 2.434 143 F HA 0.179 4.712 4.527 0.011 0.000 0.358 143 F C 0.536 176.321 175.800 -0.025 0.000 1.136 143 F CA -0.071 57.812 58.000 -0.195 0.000 1.157 143 F CB 0.248 38.967 39.000 -0.468 0.000 1.167 143 F HN 0.094 nan 8.300 nan 0.000 0.539 144 M N 3.432 123.192 119.600 0.267 0.000 2.472 144 M HA 0.355 4.836 4.480 0.002 0.000 0.331 144 M C -0.463 176.042 176.300 0.342 0.000 1.170 144 M CA -0.987 54.475 55.300 0.271 0.000 1.009 144 M CB 1.733 34.519 32.600 0.311 0.000 1.672 144 M HN 0.031 nan 8.290 nan 0.000 0.453 145 V N 3.393 123.418 119.914 0.185 0.000 2.614 145 V HA 0.256 4.377 4.120 0.002 0.000 0.291 145 V C -0.504 175.676 176.094 0.143 0.000 1.049 145 V CA 0.073 62.447 62.300 0.124 0.000 1.038 145 V CB 0.247 31.967 31.823 -0.171 0.000 0.980 145 V HN 0.556 nan 8.190 nan 0.000 0.481 146 F N 2.345 122.271 119.950 -0.040 0.000 2.546 146 F HA 0.668 5.195 4.527 0.000 0.000 0.320 146 F C 0.637 176.431 175.800 -0.011 0.000 1.076 146 F CA -0.535 57.460 58.000 -0.008 0.000 0.928 146 F CB 2.300 41.313 39.000 0.021 0.000 1.189 146 F HN 0.623 nan 8.300 nan 0.000 0.465 147 T N -2.474 112.182 114.554 0.170 0.000 2.844 147 T HA 0.467 4.818 4.350 0.002 0.000 0.274 147 T C -0.998 173.854 174.700 0.254 0.000 0.991 147 T CA -0.791 61.381 62.100 0.120 0.000 0.983 147 T CB 0.824 69.771 68.868 0.132 0.000 1.310 147 T HN 0.652 nan 8.240 nan 0.000 0.596 148 H N -0.150 119.003 119.070 0.138 0.000 2.765 148 H HA -0.081 4.476 4.556 0.001 0.000 0.332 148 H C 0.570 175.966 175.328 0.113 0.000 1.180 148 H CA 0.490 56.622 56.048 0.141 0.000 1.142 148 H CB -2.508 27.341 29.762 0.145 0.000 1.576 148 H HN 0.892 nan 8.280 nan 0.000 0.420 149 S N -0.645 115.132 115.700 0.129 0.000 3.486 149 S HA -0.199 4.272 4.470 0.002 0.000 0.371 149 S C 1.803 176.473 174.600 0.117 0.000 1.001 149 S CA 1.567 59.828 58.200 0.102 0.000 1.164 149 S CB -1.383 61.873 63.200 0.093 0.000 0.911 149 S HN 1.861 nan 8.310 nan 0.000 0.472 150 G N 0.034 108.931 108.800 0.161 0.000 2.155 150 G HA2 -0.361 3.600 3.960 0.002 0.000 0.257 150 G HA3 -0.361 3.600 3.960 0.002 0.000 0.257 150 G C 0.751 175.815 174.900 0.274 0.000 0.983 150 G CA 0.757 45.956 45.100 0.165 0.000 0.676 150 G HN 0.523 nan 8.290 nan 0.000 0.528 151 K N -0.133 120.446 120.400 0.300 0.000 2.314 151 K HA 0.136 4.457 4.320 0.002 0.000 0.198 151 K C 1.091 177.858 176.600 0.279 0.000 1.045 151 K CA 0.547 56.991 56.287 0.261 0.000 0.988 151 K CB 0.378 32.974 32.500 0.159 0.000 0.783 151 K HN 0.511 nan 8.250 nan 0.000 0.484 152 K N 2.315 122.879 120.400 0.272 0.000 2.425 152 K HA 0.128 4.449 4.320 0.002 0.000 0.259 152 K C -0.652 175.702 176.600 -0.410 0.000 0.978 152 K CA -0.488 55.800 56.287 0.002 0.000 0.883 152 K CB 0.838 33.349 32.500 0.019 0.000 1.110 152 K HN -0.201 nan 8.250 nan 0.000 0.436 153 N N 2.080 120.241 118.700 -0.898 0.000 2.458 153 N HA -0.046 4.695 4.740 0.002 0.000 0.258 153 N C 0.601 175.766 175.510 -0.575 0.000 1.219 153 N CA 0.478 52.714 53.050 -1.356 0.000 0.902 153 N CB 1.317 39.249 38.487 -0.925 0.000 1.076 153 N HN 0.709 nan 8.380 nan 0.000 0.455 154 T N -0.112 114.163 114.554 -0.464 0.000 3.044 154 T HA 0.244 4.595 4.350 0.002 0.000 0.250 154 T C 1.225 175.802 174.700 -0.205 0.000 1.081 154 T CA 0.457 62.398 62.100 -0.265 0.000 1.040 154 T CB -0.110 68.595 68.868 -0.273 0.000 0.962 154 T HN 0.650 nan 8.240 nan 0.000 0.506 155 G N 1.650 110.327 108.800 -0.205 0.000 2.179 155 G HA2 -0.220 3.741 3.960 0.002 0.000 0.260 155 G HA3 -0.220 3.741 3.960 0.002 0.000 0.260 155 G C 0.001 174.862 174.900 -0.064 0.000 0.977 155 G CA 0.164 45.195 45.100 -0.115 0.000 0.641 155 G HN 0.675 nan 8.290 nan 0.000 0.533 156 I N 1.384 121.903 120.570 -0.085 0.000 2.365 156 I HA 0.419 4.590 4.170 0.002 0.000 0.291 156 I C 1.099 177.243 176.117 0.045 0.000 1.004 156 I CA -0.928 60.358 61.300 -0.022 0.000 1.311 156 I CB 1.251 39.201 38.000 -0.084 0.000 1.401 156 I HN -0.031 nan 8.210 nan 0.000 0.491 157 L N 5.298 126.589 121.223 0.113 0.000 2.461 157 L HA -0.017 4.324 4.340 0.002 0.000 0.272 157 L C 1.297 178.317 176.870 0.250 0.000 1.197 157 L CA -0.116 54.828 54.840 0.173 0.000 0.836 157 L CB 0.664 42.835 42.059 0.186 0.000 1.105 157 L HN 0.629 nan 8.230 nan 0.000 0.477 158 L N 3.067 124.463 121.223 0.287 0.000 1.989 158 L HA -0.203 4.138 4.340 0.002 0.000 0.211 158 L C 2.625 179.736 176.870 0.402 0.000 1.071 158 L CA 1.843 56.889 54.840 0.344 0.000 0.749 158 L CB -0.664 41.572 42.059 0.296 0.000 0.890 158 L HN 0.677 nan 8.230 nan 0.000 0.431 159 R N -0.485 120.319 120.500 0.506 0.000 2.162 159 R HA -0.259 4.082 4.340 0.002 0.000 0.245 159 R C 1.951 178.384 176.300 0.221 0.000 1.129 159 R CA 2.481 58.795 56.100 0.358 0.000 0.940 159 R CB -0.532 29.998 30.300 0.384 0.000 0.875 159 R HN 0.524 nan 8.270 nan 0.000 0.437 160 D N -0.868 119.675 120.400 0.239 0.000 2.117 160 D HA -0.213 4.428 4.640 0.002 0.000 0.198 160 D C 1.545 177.991 176.300 0.244 0.000 0.982 160 D CA 0.976 55.098 54.000 0.203 0.000 0.828 160 D CB -0.588 40.332 40.800 0.201 0.000 0.967 160 D HN 0.466 nan 8.370 nan 0.000 0.464 161 W N 1.459 122.807 121.300 0.081 0.000 2.388 161 W HA -0.154 4.506 4.660 -0.000 0.000 0.294 161 W C 1.747 178.296 176.519 0.050 0.000 1.212 161 W CA 0.617 58.000 57.345 0.064 0.000 1.271 161 W CB 0.081 29.584 29.460 0.071 0.000 1.126 161 W HN -0.204 nan 8.180 nan 0.000 0.535 162 V N 0.717 120.699 119.914 0.114 0.000 2.255 162 V HA -0.345 3.776 4.120 0.002 0.000 0.247 162 V C 2.242 178.279 176.094 -0.095 0.000 1.051 162 V CA 1.865 64.153 62.300 -0.020 0.000 1.018 162 V CB -1.298 30.553 31.823 0.047 0.000 0.641 162 V HN 0.017 nan 8.190 nan 0.000 0.445 163 V N -0.050 119.840 119.914 -0.039 0.000 2.282 163 V HA -0.313 3.808 4.120 0.002 0.000 0.249 163 V C 2.573 178.605 176.094 -0.105 0.000 1.057 163 V CA 2.455 64.723 62.300 -0.054 0.000 1.032 163 V CB -0.638 31.180 31.823 -0.009 0.000 0.645 163 V HN 0.631 nan 8.190 nan 0.000 0.447 164 E N 0.228 120.344 120.200 -0.139 0.000 2.031 164 E HA -0.177 4.174 4.350 0.002 0.000 0.193 164 E C 2.108 178.509 176.600 -0.332 0.000 0.994 164 E CA 1.801 58.074 56.400 -0.211 0.000 0.800 164 E CB -0.623 28.942 29.700 -0.226 0.000 0.752 164 E HN 0.292 nan 8.360 nan 0.000 0.447 165 V N 1.032 120.629 119.914 -0.528 0.000 2.278 165 V HA -0.311 3.810 4.120 0.002 0.000 0.251 165 V C 2.510 178.450 176.094 -0.258 0.000 1.062 165 V CA 2.464 64.475 62.300 -0.482 0.000 1.038 165 V CB -0.608 30.883 31.823 -0.554 0.000 0.646 165 V HN 0.450 nan 8.190 nan 0.000 0.447 166 E N -0.135 119.949 120.200 -0.194 0.000 2.072 166 E HA -0.280 4.071 4.350 0.002 0.000 0.191 166 E C 2.329 178.864 176.600 -0.108 0.000 0.985 166 E CA 1.535 57.859 56.400 -0.127 0.000 0.801 166 E CB -0.139 29.503 29.700 -0.097 0.000 0.750 166 E HN 0.548 nan 8.360 nan 0.000 0.452 167 K N -0.200 120.134 120.400 -0.110 0.000 2.103 167 K HA -0.172 4.149 4.320 0.002 0.000 0.207 167 K C 2.221 178.772 176.600 -0.081 0.000 1.048 167 K CA 1.806 58.044 56.287 -0.082 0.000 0.930 167 K CB -0.110 32.346 32.500 -0.073 0.000 0.716 167 K HN 0.043 nan 8.250 nan 0.000 0.444 168 R N 0.402 120.834 120.500 -0.112 0.000 2.319 168 R HA 0.100 4.441 4.340 0.002 0.000 0.204 168 R C 1.216 177.465 176.300 -0.086 0.000 0.954 168 R CA 1.004 57.047 56.100 -0.096 0.000 1.066 168 R CB -0.899 29.325 30.300 -0.127 0.000 0.991 168 R HN 0.531 nan 8.270 nan 0.000 0.486 169 G N -2.162 106.585 108.800 -0.087 0.000 2.141 169 G HA2 0.116 4.077 3.960 0.002 0.000 0.231 169 G HA3 0.116 4.077 3.960 0.002 0.000 0.231 169 G C 0.576 175.423 174.900 -0.089 0.000 0.984 169 G CA 0.374 45.429 45.100 -0.074 0.000 0.660 169 G HN 1.577 nan 8.290 nan 0.000 0.525 170 A N -0.141 122.615 122.820 -0.108 0.000 2.483 170 A HA 0.610 4.931 4.320 0.002 0.000 0.238 170 A C 1.672 179.203 177.584 -0.088 0.000 1.070 170 A CA 1.369 53.341 52.037 -0.110 0.000 0.770 170 A CB 0.496 19.426 19.000 -0.116 0.000 1.008 170 A HN 1.539 nan 8.150 nan 0.000 0.497 171 G N -0.207 108.545 108.800 -0.080 0.000 2.796 171 G HA2 0.381 4.342 3.960 0.002 0.000 0.210 171 G HA3 0.381 4.342 3.960 0.002 0.000 0.210 171 G C 0.373 175.243 174.900 -0.050 0.000 1.146 171 G CA 0.830 45.893 45.100 -0.062 0.000 0.779 171 G HN 0.851 nan 8.290 nan 0.000 0.535 172 E N -0.913 119.260 120.200 -0.045 0.000 2.388 172 E HA 0.497 4.847 4.350 0.002 0.000 0.280 172 E C -1.768 174.817 176.600 -0.025 0.000 1.019 172 E CA -0.755 55.626 56.400 -0.031 0.000 0.806 172 E CB 1.726 31.416 29.700 -0.017 0.000 1.246 172 E HN -0.035 nan 8.360 nan 0.000 0.443 173 I N 3.429 123.988 120.570 -0.017 0.000 2.406 173 I HA 0.269 4.440 4.170 0.002 0.000 0.290 173 I C -0.808 175.315 176.117 0.010 0.000 0.999 173 I CA -1.019 60.278 61.300 -0.006 0.000 1.124 173 I CB 1.524 39.517 38.000 -0.011 0.000 1.289 173 I HN 0.409 nan 8.210 nan 0.000 0.441 174 L N 8.310 129.548 121.223 0.025 0.000 2.282 174 L HA 0.367 4.708 4.340 0.002 0.000 0.287 174 L C -0.818 176.074 176.870 0.035 0.000 1.075 174 L CA -0.227 54.631 54.840 0.031 0.000 0.839 174 L CB 0.737 42.821 42.059 0.042 0.000 1.219 174 L HN 0.480 nan 8.230 nan 0.000 0.434 175 L N 5.350 126.585 121.223 0.021 0.000 2.270 175 L HA 0.491 4.832 4.340 0.002 0.000 0.286 175 L C -0.219 176.661 176.870 0.017 0.000 1.059 175 L CA 0.359 55.211 54.840 0.020 0.000 0.839 175 L CB 0.787 42.845 42.059 -0.002 0.000 1.221 175 L HN 0.643 nan 8.230 nan 0.000 0.431 176 T N 2.875 117.446 114.554 0.028 0.000 2.767 176 T HA 0.256 4.607 4.350 0.002 0.000 0.288 176 T C 0.055 174.757 174.700 0.003 0.000 0.963 176 T CA -0.309 61.806 62.100 0.024 0.000 1.019 176 T CB 1.104 69.990 68.868 0.029 0.000 0.923 176 T HN 0.602 nan 8.240 nan 0.000 0.468 177 S N 3.049 118.744 115.700 -0.007 0.000 2.411 177 S HA 0.251 4.722 4.470 0.002 0.000 0.294 177 S C 1.370 175.943 174.600 -0.044 0.000 1.115 177 S CA -0.823 57.359 58.200 -0.031 0.000 1.071 177 S CB -0.364 62.820 63.200 -0.028 0.000 0.967 177 S HN 0.592 nan 8.310 nan 0.000 0.488 178 I N 3.731 124.259 120.570 -0.070 0.000 2.361 178 I HA -0.132 4.039 4.170 0.002 0.000 0.251 178 I C 1.841 177.898 176.117 -0.100 0.000 1.133 178 I CA 1.002 62.240 61.300 -0.103 0.000 1.413 178 I CB -0.125 37.756 38.000 -0.198 0.000 1.073 178 I HN 0.562 nan 8.210 nan 0.000 0.424 179 D N 0.567 120.914 120.400 -0.088 0.000 2.144 179 D HA -0.133 4.508 4.640 0.002 0.000 0.199 179 D C 2.201 178.464 176.300 -0.062 0.000 0.984 179 D CA 1.054 55.014 54.000 -0.068 0.000 0.834 179 D CB -0.091 40.690 40.800 -0.031 0.000 0.955 179 D HN 0.209 nan 8.370 nan 0.000 0.465 180 R N 0.450 120.911 120.500 -0.065 0.000 2.254 180 R HA 0.076 4.417 4.340 0.002 0.000 0.193 180 R C -0.041 176.198 176.300 -0.102 0.000 0.929 180 R CA -0.201 55.843 56.100 -0.093 0.000 1.038 180 R CB -0.512 29.719 30.300 -0.116 0.000 1.009 180 R HN 0.101 nan 8.270 nan 0.000 0.512 181 D N 0.328 120.683 120.400 -0.076 0.000 2.487 181 D HA 0.152 4.793 4.640 0.002 0.000 0.243 181 D C 1.128 177.395 176.300 -0.055 0.000 1.154 181 D CA 1.747 55.709 54.000 -0.063 0.000 0.876 181 D CB 0.392 41.170 40.800 -0.037 0.000 1.161 181 D HN 0.420 nan 8.370 nan 0.000 0.478 182 G N 2.438 111.205 108.800 -0.055 0.000 2.176 182 G HA2 -0.334 3.627 3.960 0.002 0.000 0.253 182 G HA3 -0.334 3.627 3.960 0.002 0.000 0.253 182 G C 1.121 175.996 174.900 -0.041 0.000 0.979 182 G CA 0.997 46.076 45.100 -0.036 0.000 0.641 182 G HN 0.716 nan 8.290 nan 0.000 0.530 183 T N -2.037 112.478 114.554 -0.066 0.000 3.035 183 T HA 0.261 4.612 4.350 0.002 0.000 0.259 183 T C 1.461 176.129 174.700 -0.054 0.000 1.078 183 T CA 1.349 63.413 62.100 -0.060 0.000 1.132 183 T CB -0.049 68.775 68.868 -0.074 0.000 0.900 183 T HN 0.674 nan 8.240 nan 0.000 0.480 184 K N 1.016 121.369 120.400 -0.078 0.000 3.209 184 K HA -0.153 4.168 4.320 0.002 0.000 0.289 184 K C 1.035 177.626 176.600 -0.015 0.000 1.191 184 K CA 1.081 57.346 56.287 -0.037 0.000 0.851 184 K CB -2.720 29.791 32.500 0.018 0.000 1.242 184 K HN 0.776 nan 8.250 nan 0.000 0.480 185 S N -0.910 114.712 115.700 -0.131 0.000 2.557 185 S HA 0.426 4.897 4.470 0.002 0.000 0.223 185 S C 0.781 175.122 174.600 -0.431 0.000 0.969 185 S CA 0.515 58.638 58.200 -0.129 0.000 0.927 185 S CB 0.993 64.142 63.200 -0.084 0.000 0.806 185 S HN 1.039 nan 8.310 nan 0.000 0.489 186 G N 0.318 108.563 108.800 -0.926 0.000 2.539 186 G HA2 -0.001 3.960 3.960 0.002 0.000 0.686 186 G HA3 -0.001 3.960 3.960 0.002 0.000 0.686 186 G C -0.913 173.595 174.900 -0.654 0.000 1.258 186 G CA -1.130 43.198 45.100 -1.286 0.000 0.846 186 G HN 0.225 nan 8.290 nan 0.000 0.647 187 Y N 0.264 120.318 120.300 -0.411 0.000 2.550 187 Y HA 0.276 4.826 4.550 -0.000 0.000 0.343 187 Y C 1.399 177.191 175.900 -0.179 0.000 1.245 187 Y CA 0.623 58.565 58.100 -0.264 0.000 1.462 187 Y CB 0.653 38.953 38.460 -0.266 0.000 1.340 187 Y HN 0.486 nan 8.280 nan 0.000 0.604 188 D N 1.565 121.988 120.400 0.039 0.000 2.545 188 D HA -0.015 4.625 4.640 0.002 0.000 0.227 188 D C 1.108 177.420 176.300 0.020 0.000 1.150 188 D CA 0.237 54.244 54.000 0.012 0.000 1.046 188 D CB 0.111 40.909 40.800 -0.003 0.000 1.098 188 D HN 0.780 nan 8.370 nan 0.000 0.502 189 T N -0.553 114.018 114.554 0.029 0.000 2.833 189 T HA -0.182 4.169 4.350 0.002 0.000 0.269 189 T C 1.570 176.300 174.700 0.050 0.000 1.054 189 T CA 0.829 62.947 62.100 0.029 0.000 1.135 189 T CB 0.024 68.912 68.868 0.033 0.000 0.869 189 T HN 0.370 nan 8.240 nan 0.000 0.466 190 E N 0.479 120.727 120.200 0.081 0.000 2.031 190 E HA -0.152 4.199 4.350 0.002 0.000 0.193 190 E C 2.184 178.874 176.600 0.150 0.000 0.994 190 E CA 1.357 57.847 56.400 0.150 0.000 0.800 190 E CB -0.263 29.557 29.700 0.199 0.000 0.752 190 E HN 0.591 nan 8.360 nan 0.000 0.447 191 M N 0.550 120.148 119.600 -0.004 0.000 2.086 191 M HA -0.178 4.303 4.480 0.002 0.000 0.261 191 M C 2.141 178.353 176.300 -0.146 0.000 1.067 191 M CA 1.396 56.464 55.300 -0.388 0.000 1.116 191 M CB -0.129 32.150 32.600 -0.534 0.000 1.348 191 M HN 0.115 nan 8.290 nan 0.000 0.407 192 I N 0.001 120.531 120.570 -0.066 0.000 2.118 192 I HA -0.388 3.783 4.170 0.002 0.000 0.241 192 I C 2.537 178.662 176.117 0.014 0.000 1.070 192 I CA 1.703 62.985 61.300 -0.030 0.000 1.327 192 I CB -0.654 37.323 38.000 -0.038 0.000 1.034 192 I HN 0.338 nan 8.210 nan 0.000 0.405 193 R N -0.073 120.456 120.500 0.048 0.000 2.096 193 R HA -0.197 4.144 4.340 0.002 0.000 0.235 193 R C 2.378 178.740 176.300 0.102 0.000 1.127 193 R CA 1.758 57.899 56.100 0.069 0.000 0.968 193 R CB -0.529 29.824 30.300 0.088 0.000 0.861 193 R HN 0.299 nan 8.270 nan 0.000 0.440 194 F N 0.962 120.913 119.950 0.001 0.000 2.095 194 F HA -0.231 4.294 4.527 -0.003 0.000 0.298 194 F C 1.981 177.775 175.800 -0.010 0.000 1.104 194 F CA 1.416 59.435 58.000 0.032 0.000 1.232 194 F CB -0.129 38.913 39.000 0.071 0.000 0.987 194 F HN -0.266 nan 8.300 nan 0.000 0.475 195 V N 0.438 120.379 119.914 0.045 0.000 2.591 195 V HA -0.191 3.930 4.120 0.002 0.000 0.249 195 V C 2.393 178.436 176.094 -0.085 0.000 1.053 195 V CA 1.727 64.005 62.300 -0.036 0.000 1.068 195 V CB -0.643 31.199 31.823 0.032 0.000 0.689 195 V HN 0.251 nan 8.190 nan 0.000 0.462 196 R N 1.759 122.225 120.500 -0.056 0.000 2.103 196 R HA -0.129 4.212 4.340 0.002 0.000 0.242 196 R C -0.248 176.014 176.300 -0.063 0.000 1.142 196 R CA 2.258 58.331 56.100 -0.046 0.000 0.960 196 R CB -1.651 28.636 30.300 -0.022 0.000 0.858 196 R HN 0.466 nan 8.270 nan 0.000 0.439 197 P HA -0.023 nan 4.420 nan 0.000 0.241 197 P C 0.555 177.796 177.300 -0.099 0.000 1.191 197 P CA 0.655 63.704 63.100 -0.085 0.000 0.771 197 P CB 0.173 31.817 31.700 -0.093 0.000 0.929 198 L N -1.114 120.034 121.223 -0.125 0.000 2.446 198 L HA 0.186 4.527 4.340 0.002 0.000 0.219 198 L C 1.170 177.994 176.870 -0.076 0.000 1.116 198 L CA 1.112 55.882 54.840 -0.117 0.000 0.844 198 L CB -0.548 41.416 42.059 -0.159 0.000 0.970 198 L HN -0.010 nan 8.230 nan 0.000 0.457 199 T N -2.632 111.882 114.554 -0.066 0.000 2.933 199 T HA 0.289 4.640 4.350 0.002 0.000 0.305 199 T C 0.882 175.552 174.700 -0.050 0.000 1.092 199 T CA 0.060 62.126 62.100 -0.056 0.000 1.008 199 T CB 1.330 70.166 68.868 -0.053 0.000 1.102 199 T HN 0.150 nan 8.240 nan 0.000 0.469 200 T N 2.455 116.980 114.554 -0.048 0.000 3.129 200 T HA 0.337 4.687 4.350 0.002 0.000 0.251 200 T C 0.902 175.576 174.700 -0.043 0.000 1.117 200 T CA -0.089 61.985 62.100 -0.043 0.000 1.034 200 T CB -0.367 68.475 68.868 -0.042 0.000 0.968 200 T HN 0.470 nan 8.240 nan 0.000 0.526 201 L N 1.935 123.131 121.223 -0.046 0.000 2.439 201 L HA 0.368 4.709 4.340 0.002 0.000 0.269 201 L C -2.201 174.647 176.870 -0.036 0.000 1.179 201 L CA -2.379 52.435 54.840 -0.044 0.000 0.828 201 L CB 0.093 42.122 42.059 -0.050 0.000 1.106 201 L HN -0.042 nan 8.230 nan 0.000 0.467 202 P HA 0.106 nan 4.420 nan 0.000 0.266 202 P C -0.755 176.534 177.300 -0.019 0.000 1.195 202 P CA 0.365 63.450 63.100 -0.025 0.000 0.768 202 P CB 0.481 32.166 31.700 -0.026 0.000 0.838 203 I N 3.630 124.193 120.570 -0.012 0.000 2.389 203 I HA 0.322 4.493 4.170 0.002 0.000 0.288 203 I C 0.115 176.229 176.117 -0.004 0.000 0.999 203 I CA -0.670 60.623 61.300 -0.011 0.000 1.129 203 I CB 1.161 39.151 38.000 -0.016 0.000 1.288 203 I HN 0.116 nan 8.210 nan 0.000 0.444 204 I N 6.175 126.743 120.570 -0.003 0.000 2.301 204 I HA 0.372 4.542 4.170 0.002 0.000 0.292 204 I C 0.718 176.813 176.117 -0.037 0.000 1.046 204 I CA -0.221 61.077 61.300 -0.004 0.000 1.282 204 I CB 1.057 39.067 38.000 0.016 0.000 1.409 204 I HN 0.582 nan 8.210 nan 0.000 0.484 205 A N 5.023 127.773 122.820 -0.118 0.000 2.371 205 A HA 0.640 4.961 4.320 0.002 0.000 0.257 205 A C 0.082 177.615 177.584 -0.085 0.000 1.089 205 A CA -0.123 51.810 52.037 -0.173 0.000 0.794 205 A CB 0.877 19.643 19.000 -0.389 0.000 1.029 205 A HN 0.640 nan 8.150 nan 0.000 0.488 206 S N 0.366 116.115 115.700 0.081 0.000 2.533 206 S HA 0.676 5.147 4.470 0.002 0.000 0.271 206 S C -0.476 174.215 174.600 0.152 0.000 1.143 206 S CA 0.544 58.850 58.200 0.177 0.000 0.891 206 S CB 1.133 64.385 63.200 0.087 0.000 1.105 206 S HN 2.723 nan 8.310 nan 0.000 0.468 207 G N 1.496 110.346 108.800 0.082 0.000 3.439 207 G HA2 0.444 4.405 3.960 0.002 0.000 0.686 207 G HA3 0.444 4.405 3.960 0.002 0.000 0.686 207 G C 0.771 175.535 174.900 -0.227 0.000 1.075 207 G CA 0.380 45.448 45.100 -0.053 0.000 0.926 207 G HN 2.166 nan 8.290 nan 0.000 0.485 208 G N -0.061 108.525 108.800 -0.357 0.000 2.367 208 G HA2 0.391 4.352 3.960 0.002 0.000 0.181 208 G HA3 0.391 4.352 3.960 0.002 0.000 0.181 208 G C 1.032 175.549 174.900 -0.639 0.000 1.000 208 G CA 1.152 45.966 45.100 -0.477 0.000 0.693 208 G HN 2.533 nan 8.290 nan 0.000 0.480 209 A N 0.366 122.705 122.820 -0.803 0.000 2.531 209 A HA 0.617 4.937 4.320 0.002 0.000 0.236 209 A C 1.458 179.023 177.584 -0.032 0.000 1.062 209 A CA 1.596 53.302 52.037 -0.550 0.000 0.760 209 A CB 0.517 19.252 19.000 -0.441 0.000 0.995 209 A HN 1.794 nan 8.150 nan 0.000 0.501 210 G N 1.090 110.088 108.800 0.330 0.000 2.818 210 G HA2 0.312 4.273 3.960 0.002 0.000 0.170 210 G HA3 0.312 4.273 3.960 0.002 0.000 0.170 210 G C 0.050 175.010 174.900 0.099 0.000 1.345 210 G CA -0.069 45.169 45.100 0.230 0.000 0.861 210 G HN 0.704 nan 8.290 nan 0.000 0.936 211 K N 0.131 120.519 120.400 -0.020 0.000 2.532 211 K HA 0.401 4.722 4.320 0.002 0.000 0.265 211 K C 0.716 177.363 176.600 0.079 0.000 0.948 211 K CA -1.008 55.203 56.287 -0.127 0.000 0.842 211 K CB 1.934 34.221 32.500 -0.356 0.000 1.392 211 K HN -0.079 nan 8.250 nan 0.000 0.436 212 M N 1.677 121.318 119.600 0.069 0.000 2.260 212 M HA -0.213 4.268 4.480 0.002 0.000 0.261 212 M C 1.534 177.952 176.300 0.196 0.000 1.066 212 M CA 2.876 58.234 55.300 0.098 0.000 1.082 212 M CB -0.671 31.910 32.600 -0.031 0.000 1.388 212 M HN 0.932 nan 8.290 nan 0.000 0.419 213 E N -0.379 119.865 120.200 0.075 0.000 2.268 213 E HA -0.205 4.146 4.350 0.002 0.000 0.195 213 E C 1.497 178.203 176.600 0.176 0.000 0.995 213 E CA 1.613 58.058 56.400 0.076 0.000 0.836 213 E CB -1.528 28.159 29.700 -0.020 0.000 0.763 213 E HN 0.889 nan 8.360 nan 0.000 0.491 214 H N -1.674 117.515 119.070 0.197 0.000 2.423 214 H HA 0.083 4.640 4.556 0.002 0.000 0.297 214 H C 1.878 177.278 175.328 0.120 0.000 1.075 214 H CA 1.053 57.169 56.048 0.114 0.000 1.342 214 H CB -0.025 29.718 29.762 -0.032 0.000 1.395 214 H HN 0.500 nan 8.280 nan 0.000 0.530 215 F N 0.449 120.502 119.950 0.173 0.000 2.134 215 F HA -0.220 4.309 4.527 0.003 0.000 0.299 215 F C 2.942 178.426 175.800 -0.526 0.000 1.097 215 F CA 0.931 58.806 58.000 -0.208 0.000 1.264 215 F CB -0.803 38.143 39.000 -0.090 0.000 1.001 215 F HN 0.140 nan 8.300 nan 0.000 0.479 216 L N 0.051 121.320 121.223 0.077 0.000 2.042 216 L HA -0.237 4.104 4.340 0.002 0.000 0.210 216 L C 2.132 179.029 176.870 0.045 0.000 1.076 216 L CA 2.595 57.509 54.840 0.124 0.000 0.749 216 L CB -1.542 40.617 42.059 0.165 0.000 0.893 216 L HN 0.271 nan 8.230 nan 0.000 0.432 217 E N 0.076 120.300 120.200 0.040 0.000 2.077 217 E HA -0.131 4.220 4.350 0.002 0.000 0.193 217 E C 2.582 179.159 176.600 -0.039 0.000 0.989 217 E CA 1.102 57.526 56.400 0.039 0.000 0.800 217 E CB -0.296 29.459 29.700 0.091 0.000 0.746 217 E HN 0.775 nan 8.360 nan 0.000 0.452 218 A N 1.281 123.986 122.820 -0.191 0.000 1.858 218 A HA -0.178 4.143 4.320 0.002 0.000 0.216 218 A C 1.927 179.394 177.584 -0.195 0.000 1.190 218 A CA 1.318 53.153 52.037 -0.336 0.000 0.617 218 A CB -0.794 17.704 19.000 -0.837 0.000 0.827 218 A HN 0.141 nan 8.150 nan 0.000 0.443 219 F N -0.468 119.453 119.950 -0.048 0.000 2.095 219 F HA -0.149 4.380 4.527 0.002 0.000 0.298 219 F C 2.060 177.854 175.800 -0.009 0.000 1.104 219 F CA 1.076 59.061 58.000 -0.024 0.000 1.232 219 F CB -1.308 37.700 39.000 0.012 0.000 0.987 219 F HN 0.212 nan 8.300 nan 0.000 0.475 220 L N 0.552 121.879 121.223 0.174 0.000 2.042 220 L HA -0.132 4.209 4.340 0.002 0.000 0.210 220 L C 2.335 179.246 176.870 0.069 0.000 1.076 220 L CA 1.871 56.776 54.840 0.108 0.000 0.749 220 L CB -1.022 41.090 42.059 0.089 0.000 0.893 220 L HN 0.089 nan 8.230 nan 0.000 0.432 221 A N -1.348 121.498 122.820 0.044 0.000 2.172 221 A HA 0.280 4.600 4.320 0.002 0.000 0.216 221 A C 1.703 179.302 177.584 0.026 0.000 1.154 221 A CA 0.962 53.016 52.037 0.028 0.000 0.701 221 A CB -0.785 18.220 19.000 0.009 0.000 0.789 221 A HN 0.840 nan 8.150 nan 0.000 0.465 222 G N -2.937 105.887 108.800 0.042 0.000 2.164 222 G HA2 0.235 4.195 3.960 0.002 0.000 0.154 222 G HA3 0.235 4.195 3.960 0.002 0.000 0.154 222 G C 0.213 175.137 174.900 0.039 0.000 1.014 222 G CA 0.008 45.130 45.100 0.035 0.000 0.683 222 G HN 1.416 nan 8.290 nan 0.000 0.500 223 A N 0.264 123.122 122.820 0.062 0.000 2.363 223 A HA 0.618 4.939 4.320 0.002 0.000 0.270 223 A C 1.042 178.731 177.584 0.176 0.000 1.121 223 A CA 0.455 52.535 52.037 0.071 0.000 0.800 223 A CB 0.431 19.412 19.000 -0.032 0.000 1.052 223 A HN 0.170 nan 8.150 nan 0.000 0.493 224 D N 0.795 121.248 120.400 0.089 0.000 2.249 224 D HA 0.234 4.875 4.640 0.002 0.000 0.205 224 D C 0.672 177.006 176.300 0.056 0.000 0.962 224 D CA 1.658 55.679 54.000 0.035 0.000 0.860 224 D CB 0.339 41.136 40.800 -0.005 0.000 0.955 224 D HN 0.676 nan 8.370 nan 0.000 0.505 225 A N -0.006 122.914 122.820 0.167 0.000 2.606 225 A HA 0.689 5.010 4.320 0.002 0.000 0.293 225 A C -1.615 176.090 177.584 0.201 0.000 1.082 225 A CA -0.454 51.728 52.037 0.242 0.000 0.685 225 A CB 2.018 21.079 19.000 0.101 0.000 1.284 225 A HN 0.023 nan 8.150 nan 0.000 0.408 226 A N 0.818 123.772 122.820 0.223 0.000 2.353 226 A HA 0.654 4.975 4.320 0.002 0.000 0.299 226 A C -1.059 176.585 177.584 0.099 0.000 1.089 226 A CA -0.404 51.553 52.037 -0.135 0.000 0.736 226 A CB 0.819 19.494 19.000 -0.542 0.000 1.195 226 A HN 1.608 nan 8.150 nan 0.000 0.447 227 L N 2.466 123.733 121.223 0.073 0.000 2.326 227 L HA 0.757 5.098 4.340 0.002 0.000 0.278 227 L C 0.217 177.239 176.870 0.252 0.000 1.092 227 L CA 0.377 55.314 54.840 0.162 0.000 0.810 227 L CB 1.329 43.452 42.059 0.107 0.000 1.153 227 L HN 0.923 nan 8.230 nan 0.000 0.439 228 A N 3.778 126.747 122.820 0.248 0.000 2.381 228 A HA 0.766 5.087 4.320 0.002 0.000 0.299 228 A C 0.014 177.700 177.584 0.171 0.000 1.049 228 A CA 0.046 52.245 52.037 0.271 0.000 0.715 228 A CB 1.502 20.838 19.000 0.559 0.000 1.222 228 A HN 0.984 nan 8.150 nan 0.000 0.428 229 A N 1.189 124.102 122.820 0.155 0.000 2.229 229 A HA 0.309 4.630 4.320 0.002 0.000 0.211 229 A C 1.846 179.529 177.584 0.165 0.000 1.193 229 A CA 1.393 53.511 52.037 0.135 0.000 0.879 229 A CB -0.273 18.777 19.000 0.083 0.000 0.911 229 A HN 1.320 nan 8.150 nan 0.000 0.492 230 S N 0.352 116.160 115.700 0.180 0.000 2.339 230 S HA -0.061 4.410 4.470 0.002 0.000 0.213 230 S C 1.455 176.190 174.600 0.225 0.000 1.033 230 S CA 1.070 59.356 58.200 0.144 0.000 0.950 230 S CB -1.473 61.779 63.200 0.087 0.000 0.893 230 S HN 0.889 nan 8.310 nan 0.000 0.492 231 V N -1.198 118.906 119.914 0.316 0.000 3.559 231 V HA 0.315 4.436 4.120 0.002 0.000 0.272 231 V C 0.840 177.046 176.094 0.188 0.000 1.235 231 V CA 0.787 63.236 62.300 0.249 0.000 1.192 231 V CB -1.833 30.141 31.823 0.252 0.000 0.930 231 V HN 0.459 nan 8.190 nan 0.000 0.492 232 F N -0.887 119.179 119.950 0.194 0.000 2.212 232 F HA 0.454 4.982 4.527 0.001 0.000 0.262 232 F C 1.933 177.920 175.800 0.311 0.000 0.906 232 F CA 0.492 58.678 58.000 0.310 0.000 1.127 232 F CB -0.275 38.958 39.000 0.387 0.000 1.178 232 F HN 0.353 nan 8.300 nan 0.000 0.779 233 H N 0.000 119.315 119.070 0.409 0.000 2.539 233 H HA 0.000 4.557 4.556 0.002 0.000 0.296 233 H CA 0.000 56.092 56.048 0.074 0.000 1.023 233 H CB 0.000 29.781 29.762 0.032 0.000 1.292 233 H HN 0.000 nan 8.280 nan 0.000 0.496