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 3l8e_1_B DATA FIRST_RESID 4 DATA SEQUENCE SVPAIFLDRD GTINVDHGYV HEIDNFEFID GVIDAMRELK KMGFALVVVT DATA SEQUENCE NQSGIARGKF TEAQFETLTE WMDWSLADRD VDLDGIYYCP HHPQGSVEEF DATA SEQUENCE RQVCDCRKPH PGMLLSARDY LHIDMAASYM VGDKLEDMQA AVAANVGTKV DATA SEQUENCE LVRTGKPITP EAENAADWVL NSLADLPQAI KKQ 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.431 174.600 -0.281 0.000 1.055 4 S CA 0.000 57.806 58.200 -0.656 0.000 1.107 4 S CB 0.000 62.798 63.200 -0.670 0.000 0.593 5 V N 2.220 122.008 119.914 -0.210 0.000 2.876 5 V HA 0.935 5.057 4.120 0.004 0.000 0.312 5 V C -2.869 173.184 176.094 -0.069 0.000 1.085 5 V CA -2.420 59.808 62.300 -0.121 0.000 0.945 5 V CB 1.847 33.619 31.823 -0.085 0.000 1.017 5 V HN 0.651 nan 8.190 nan 0.000 0.428 6 P HA 0.691 nan 4.420 nan 0.000 0.279 6 P C -0.715 176.694 177.300 0.183 0.000 1.252 6 P CA -0.202 62.943 63.100 0.076 0.000 0.811 6 P CB 1.716 33.439 31.700 0.037 0.000 1.035 7 A N 2.096 125.048 122.820 0.220 0.000 2.515 7 A HA 0.704 5.026 4.320 0.004 0.000 0.296 7 A C -0.944 176.628 177.584 -0.021 0.000 1.094 7 A CA -0.688 51.355 52.037 0.010 0.000 0.718 7 A CB 1.079 19.794 19.000 -0.475 0.000 1.307 7 A HN 0.356 nan 8.150 nan 0.000 0.408 8 I N 1.733 122.211 120.570 -0.154 0.000 2.307 8 I HA 0.313 4.485 4.170 0.004 0.000 0.289 8 I C -1.021 174.988 176.117 -0.179 0.000 1.021 8 I CA -0.261 60.939 61.300 -0.167 0.000 1.224 8 I CB -0.012 37.846 38.000 -0.235 0.000 1.376 8 I HN 0.443 nan 8.210 nan 0.000 0.470 9 F N 6.616 126.605 119.950 0.065 0.000 2.396 9 F HA 0.459 4.989 4.527 0.005 0.000 0.343 9 F C 0.363 176.203 175.800 0.065 0.000 1.104 9 F CA -0.266 57.777 58.000 0.072 0.000 1.161 9 F CB 0.895 39.927 39.000 0.054 0.000 1.146 9 F HN 0.185 nan 8.300 nan 0.000 0.522 10 L N 3.240 124.616 121.223 0.256 0.000 2.409 10 L HA 0.381 4.723 4.340 0.004 0.000 0.272 10 L C -0.649 176.329 176.870 0.180 0.000 0.980 10 L CA -1.097 53.849 54.840 0.177 0.000 0.826 10 L CB 1.761 43.905 42.059 0.142 0.000 1.268 10 L HN 0.456 nan 8.230 nan 0.000 0.407 11 D N 1.135 121.619 120.400 0.141 0.000 2.362 11 D HA 0.135 4.778 4.640 0.004 0.000 0.238 11 D C 0.655 177.036 176.300 0.134 0.000 1.212 11 D CA 0.029 54.106 54.000 0.128 0.000 0.902 11 D CB 1.490 42.342 40.800 0.086 0.000 1.180 11 D HN 0.417 nan 8.370 nan 0.000 0.445 12 R N 0.110 120.694 120.500 0.140 0.000 1.986 12 R HA 0.023 4.365 4.340 0.004 0.000 0.208 12 R C -0.369 175.955 176.300 0.040 0.000 1.376 12 R CA 0.013 56.194 56.100 0.134 0.000 1.075 12 R CB -0.133 30.291 30.300 0.206 0.000 0.925 12 R HN 0.464 nan 8.270 nan 0.000 0.475 13 D N -0.446 119.967 120.400 0.020 0.000 2.450 13 D HA 0.216 4.859 4.640 0.004 0.000 0.247 13 D C 0.611 176.875 176.300 -0.059 0.000 1.162 13 D CA 1.392 55.352 54.000 -0.066 0.000 0.879 13 D CB 0.794 41.564 40.800 -0.050 0.000 1.163 13 D HN 0.676 nan 8.370 nan 0.000 0.472 14 G N 1.683 110.421 108.800 -0.103 0.000 2.217 14 G HA2 -0.324 3.638 3.960 0.004 0.000 0.246 14 G HA3 -0.324 3.638 3.960 0.004 0.000 0.246 14 G C 1.116 175.994 174.900 -0.037 0.000 0.990 14 G CA 0.564 45.620 45.100 -0.073 0.000 0.627 14 G HN 0.555 nan 8.290 nan 0.000 0.522 15 T N -0.703 113.841 114.554 -0.018 0.000 3.174 15 T HA 0.389 4.742 4.350 0.004 0.000 0.252 15 T C 2.261 176.984 174.700 0.038 0.000 0.984 15 T CA 0.903 63.016 62.100 0.021 0.000 1.113 15 T CB 0.245 69.143 68.868 0.050 0.000 1.088 15 T HN 0.194 nan 8.240 nan 0.000 0.442 16 I N 1.940 122.535 120.570 0.042 0.000 2.512 16 I HA 0.164 4.336 4.170 0.004 0.000 0.247 16 I C 0.662 176.757 176.117 -0.037 0.000 1.094 16 I CA 0.332 61.691 61.300 0.099 0.000 1.427 16 I CB 0.172 38.285 38.000 0.190 0.000 1.149 16 I HN 0.293 nan 8.210 nan 0.000 0.438 17 N N 0.915 119.452 118.700 -0.272 0.000 2.335 17 N HA 0.237 4.979 4.740 0.004 0.000 0.304 17 N C -0.762 174.493 175.510 -0.426 0.000 1.135 17 N CA -0.439 52.254 53.050 -0.595 0.000 0.817 17 N CB 2.277 39.912 38.487 -1.420 0.000 1.294 17 N HN -0.221 nan 8.380 nan 0.000 0.497 18 V N 1.027 120.673 119.914 -0.447 0.000 2.529 18 V HA -0.044 4.078 4.120 0.004 0.000 0.292 18 V C 0.485 176.226 176.094 -0.589 0.000 1.028 18 V CA 0.006 62.024 62.300 -0.470 0.000 1.074 18 V CB 0.123 31.617 31.823 -0.548 0.000 0.958 18 V HN 0.713 nan 8.190 nan 0.000 0.481 19 D N 3.655 123.811 120.400 -0.408 0.000 2.435 19 D HA 0.066 4.709 4.640 0.004 0.000 0.230 19 D C 1.030 177.158 176.300 -0.286 0.000 1.215 19 D CA -0.133 53.683 54.000 -0.307 0.000 0.947 19 D CB 0.148 40.835 40.800 -0.189 0.000 1.048 19 D HN 0.544 nan 8.370 nan 0.000 0.512 20 H N 2.441 121.440 119.070 -0.119 0.000 2.556 20 H HA 0.251 4.810 4.556 0.005 0.000 0.268 20 H C 1.014 176.301 175.328 -0.067 0.000 0.996 20 H CA 0.748 56.743 56.048 -0.087 0.000 1.157 20 H CB 0.217 29.925 29.762 -0.090 0.000 1.355 20 H HN 0.587 nan 8.280 nan 0.000 0.597 21 G N 0.453 109.246 108.800 -0.013 0.000 3.380 21 G HA2 -0.176 3.787 3.960 0.004 0.000 0.685 21 G HA3 -0.176 3.787 3.960 0.004 0.000 0.685 21 G C -0.904 174.036 174.900 0.067 0.000 1.136 21 G CA -0.722 44.336 45.100 -0.070 0.000 1.011 21 G HN 0.283 nan 8.290 nan 0.000 0.471 22 Y N -2.257 118.125 120.300 0.137 0.000 3.001 22 Y HA -0.218 4.335 4.550 0.005 0.000 0.199 22 Y C 1.537 177.514 175.900 0.129 0.000 1.320 22 Y CA 0.613 58.860 58.100 0.246 0.000 0.974 22 Y CB -1.923 36.757 38.460 0.366 0.000 1.291 22 Y HN 0.894 nan 8.280 nan 0.000 0.465 23 V N 3.021 122.981 119.914 0.077 0.000 2.493 23 V HA -0.020 4.103 4.120 0.004 0.000 0.292 23 V C 1.253 177.221 176.094 -0.211 0.000 1.016 23 V CA 1.100 63.364 62.300 -0.061 0.000 1.097 23 V CB 0.345 32.117 31.823 -0.084 0.000 0.947 23 V HN 0.730 nan 8.190 nan 0.000 0.479 24 H N 2.173 121.036 119.070 -0.345 0.000 3.566 24 H HA 0.393 4.951 4.556 0.004 0.000 0.259 24 H C -0.268 174.909 175.328 -0.251 0.000 1.184 24 H CA -0.498 55.257 56.048 -0.489 0.000 1.107 24 H CB 0.845 30.044 29.762 -0.939 0.000 1.726 24 H HN 0.568 nan 8.280 nan 0.000 0.743 25 E N 1.276 121.192 120.200 -0.473 0.000 2.238 25 E HA 0.282 4.635 4.350 0.004 0.000 0.267 25 E C 0.909 177.299 176.600 -0.351 0.000 0.887 25 E CA -0.793 55.383 56.400 -0.375 0.000 0.769 25 E CB 3.056 32.519 29.700 -0.396 0.000 1.187 25 E HN 0.076 nan 8.360 nan 0.000 0.416 26 I N 1.261 121.556 120.570 -0.458 0.000 2.194 26 I HA -0.326 3.846 4.170 0.004 0.000 0.246 26 I C 1.777 177.606 176.117 -0.481 0.000 1.093 26 I CA 1.689 62.540 61.300 -0.748 0.000 1.355 26 I CB -0.190 37.228 38.000 -0.969 0.000 1.046 26 I HN 0.506 nan 8.210 nan 0.000 0.413 27 D N -0.360 119.853 120.400 -0.312 0.000 2.371 27 D HA -0.152 4.490 4.640 0.004 0.000 0.221 27 D C 1.196 177.403 176.300 -0.155 0.000 0.986 27 D CA 0.790 54.672 54.000 -0.198 0.000 0.899 27 D CB -0.543 40.164 40.800 -0.155 0.000 0.902 27 D HN 0.309 nan 8.370 nan 0.000 0.530 28 N N -0.764 117.837 118.700 -0.164 0.000 2.184 28 N HA 0.077 4.820 4.740 0.004 0.000 0.206 28 N C -0.871 174.639 175.510 0.000 0.000 1.151 28 N CA -0.323 52.664 53.050 -0.105 0.000 0.878 28 N CB 0.380 38.779 38.487 -0.146 0.000 1.014 28 N HN 0.174 nan 8.380 nan 0.000 0.512 29 F N 2.193 122.019 119.950 -0.206 0.000 2.390 29 F HA 0.219 4.749 4.527 0.005 0.000 0.361 29 F C 0.297 176.032 175.800 -0.108 0.000 1.124 29 F CA -0.574 57.303 58.000 -0.205 0.000 1.149 29 F CB 0.660 39.443 39.000 -0.361 0.000 1.160 29 F HN -0.156 nan 8.300 nan 0.000 0.501 30 E N 6.780 126.851 120.200 -0.214 0.000 2.145 30 E HA 0.235 4.587 4.350 0.004 0.000 0.262 30 E C -1.164 175.340 176.600 -0.161 0.000 0.883 30 E CA -0.783 55.607 56.400 -0.017 0.000 0.748 30 E CB 0.783 30.538 29.700 0.091 0.000 1.140 30 E HN 0.470 nan 8.360 nan 0.000 0.417 31 F N 3.715 123.742 119.950 0.128 0.000 2.572 31 F HA 0.128 4.657 4.527 0.004 0.000 0.370 31 F C 0.951 176.765 175.800 0.022 0.000 1.103 31 F CA 0.112 58.171 58.000 0.098 0.000 1.286 31 F CB 0.378 39.493 39.000 0.192 0.000 1.105 31 F HN 0.413 nan 8.300 nan 0.000 0.583 32 I N 3.326 123.996 120.570 0.166 0.000 2.634 32 I HA -0.032 4.141 4.170 0.004 0.000 0.284 32 I C 0.131 176.315 176.117 0.111 0.000 1.124 32 I CA -0.356 60.995 61.300 0.084 0.000 1.417 32 I CB 0.213 38.234 38.000 0.035 0.000 1.396 32 I HN 0.441 nan 8.210 nan 0.000 0.571 33 D N 5.243 125.686 120.400 0.072 0.000 2.586 33 D HA 0.059 4.702 4.640 0.004 0.000 0.234 33 D C 1.106 177.434 176.300 0.048 0.000 1.132 33 D CA 1.453 55.488 54.000 0.058 0.000 0.860 33 D CB 0.586 41.408 40.800 0.038 0.000 1.159 33 D HN 0.890 nan 8.370 nan 0.000 0.490 34 G N 1.134 109.957 108.800 0.038 0.000 2.205 34 G HA2 -0.367 3.595 3.960 0.004 0.000 0.261 34 G HA3 -0.367 3.595 3.960 0.004 0.000 0.261 34 G C 1.195 176.108 174.900 0.021 0.000 0.980 34 G CA 0.687 45.798 45.100 0.020 0.000 0.632 34 G HN 0.666 nan 8.290 nan 0.000 0.533 35 V N -1.005 118.938 119.914 0.048 0.000 2.548 35 V HA 0.150 4.273 4.120 0.004 0.000 0.249 35 V C 2.528 178.636 176.094 0.023 0.000 1.055 35 V CA 1.920 64.254 62.300 0.058 0.000 1.065 35 V CB -0.587 31.308 31.823 0.119 0.000 0.681 35 V HN 0.476 nan 8.190 nan 0.000 0.462 36 I N 0.859 121.410 120.570 -0.032 0.000 2.179 36 I HA -0.174 3.999 4.170 0.004 0.000 0.242 36 I C 2.504 178.579 176.117 -0.071 0.000 1.088 36 I CA 2.057 63.287 61.300 -0.116 0.000 1.357 36 I CB -0.641 37.200 38.000 -0.265 0.000 1.051 36 I HN 0.285 nan 8.210 nan 0.000 0.409 37 D N 1.212 121.581 120.400 -0.051 0.000 2.123 37 D HA -0.159 4.483 4.640 0.004 0.000 0.196 37 D C 2.244 178.531 176.300 -0.022 0.000 0.992 37 D CA 1.605 55.584 54.000 -0.035 0.000 0.833 37 D CB -0.173 40.612 40.800 -0.025 0.000 0.954 37 D HN 0.357 nan 8.370 nan 0.000 0.455 38 A N 0.595 123.407 122.820 -0.014 0.000 1.902 38 A HA -0.142 4.180 4.320 0.004 0.000 0.217 38 A C 2.275 179.851 177.584 -0.013 0.000 1.181 38 A CA 1.272 53.301 52.037 -0.012 0.000 0.623 38 A CB -0.522 18.473 19.000 -0.008 0.000 0.818 38 A HN 0.150 nan 8.150 nan 0.000 0.443 39 M N -1.498 118.096 119.600 -0.010 0.000 2.175 39 M HA -0.117 4.366 4.480 0.004 0.000 0.264 39 M C 2.386 178.683 176.300 -0.005 0.000 1.063 39 M CA 1.575 56.871 55.300 -0.006 0.000 1.119 39 M CB -0.277 32.325 32.600 0.004 0.000 1.377 39 M HN 0.436 nan 8.290 nan 0.000 0.415 40 R N 0.528 121.018 120.500 -0.017 0.000 2.081 40 R HA -0.189 4.154 4.340 0.004 0.000 0.235 40 R C 2.052 178.353 176.300 0.002 0.000 1.131 40 R CA 1.783 57.874 56.100 -0.015 0.000 0.960 40 R CB -0.130 30.153 30.300 -0.029 0.000 0.856 40 R HN 0.423 nan 8.270 nan 0.000 0.436 41 E N 0.264 120.466 120.200 0.004 0.000 2.106 41 E HA -0.172 4.180 4.350 0.004 0.000 0.192 41 E C 2.004 178.633 176.600 0.049 0.000 0.984 41 E CA 0.884 57.294 56.400 0.017 0.000 0.806 41 E CB 0.007 29.712 29.700 0.009 0.000 0.750 41 E HN 0.347 nan 8.360 nan 0.000 0.458 42 L N 0.674 121.926 121.223 0.048 0.000 2.056 42 L HA -0.180 4.162 4.340 0.004 0.000 0.207 42 L C 2.663 179.640 176.870 0.178 0.000 1.078 42 L CA 0.994 55.905 54.840 0.118 0.000 0.749 42 L CB -0.378 41.683 42.059 0.003 0.000 0.901 42 L HN 0.012 nan 8.230 nan 0.000 0.433 43 K N 0.452 120.905 120.400 0.088 0.000 2.026 43 K HA -0.216 4.106 4.320 0.004 0.000 0.208 43 K C 2.083 178.707 176.600 0.040 0.000 1.048 43 K CA 1.307 57.631 56.287 0.063 0.000 0.929 43 K CB -0.279 32.235 32.500 0.023 0.000 0.713 43 K HN 0.236 nan 8.250 nan 0.000 0.439 44 K N 0.637 121.056 120.400 0.031 0.000 2.209 44 K HA -0.018 4.304 4.320 0.004 0.000 0.204 44 K C 1.899 178.505 176.600 0.011 0.000 1.048 44 K CA 0.913 57.208 56.287 0.013 0.000 0.940 44 K CB 0.030 32.535 32.500 0.009 0.000 0.729 44 K HN 0.052 nan 8.250 nan 0.000 0.451 45 M N -0.571 119.058 119.600 0.049 0.000 2.659 45 M HA 0.031 4.514 4.480 0.004 0.000 0.243 45 M C 0.804 177.035 176.300 -0.114 0.000 1.111 45 M CA 0.924 56.244 55.300 0.034 0.000 1.070 45 M CB 0.610 33.318 32.600 0.179 0.000 1.525 45 M HN 0.496 nan 8.290 nan 0.000 0.517 46 G N 0.218 108.959 108.800 -0.099 0.000 2.157 46 G HA2 -0.245 3.717 3.960 0.004 0.000 0.239 46 G HA3 -0.245 3.717 3.960 0.004 0.000 0.239 46 G C -0.087 174.645 174.900 -0.280 0.000 0.982 46 G CA -0.580 44.401 45.100 -0.199 0.000 0.650 46 G HN 0.391 nan 8.290 nan 0.000 0.527 47 F N 1.657 121.590 119.950 -0.029 0.000 2.384 47 F HA 0.654 5.184 4.527 0.005 0.000 0.338 47 F C 1.054 176.822 175.800 -0.054 0.000 1.103 47 F CA -0.068 57.909 58.000 -0.039 0.000 1.157 47 F CB 1.255 40.230 39.000 -0.042 0.000 1.167 47 F HN 0.290 nan 8.300 nan 0.000 0.529 48 A N 4.281 127.168 122.820 0.112 0.000 2.407 48 A HA 0.565 4.888 4.320 0.004 0.000 0.248 48 A C -0.634 176.959 177.584 0.015 0.000 1.082 48 A CA -0.416 51.641 52.037 0.034 0.000 0.785 48 A CB 0.180 19.170 19.000 -0.016 0.000 1.020 48 A HN 0.783 nan 8.150 nan 0.000 0.489 49 L N 2.440 123.666 121.223 0.004 0.000 2.305 49 L HA 0.530 4.873 4.340 0.004 0.000 0.284 49 L C -1.025 175.850 176.870 0.010 0.000 1.013 49 L CA -0.670 54.164 54.840 -0.009 0.000 0.819 49 L CB 1.702 43.773 42.059 0.020 0.000 1.227 49 L HN 0.406 nan 8.230 nan 0.000 0.417 50 V N 4.140 124.047 119.914 -0.013 0.000 2.525 50 V HA 0.326 4.448 4.120 0.004 0.000 0.299 50 V C 0.013 176.239 176.094 0.220 0.000 1.034 50 V CA -0.691 61.678 62.300 0.115 0.000 0.863 50 V CB 2.331 34.191 31.823 0.062 0.000 0.999 50 V HN 0.391 nan 8.190 nan 0.000 0.423 51 V N 5.751 125.824 119.914 0.265 0.000 2.530 51 V HA 0.385 4.508 4.120 0.004 0.000 0.282 51 V C 0.087 176.405 176.094 0.373 0.000 1.048 51 V CA -0.219 62.251 62.300 0.283 0.000 0.997 51 V CB 1.637 33.610 31.823 0.250 0.000 0.987 51 V HN 0.769 nan 8.190 nan 0.000 0.477 52 V N 1.702 121.812 119.914 0.327 0.000 2.380 52 V HA 0.600 4.723 4.120 0.004 0.000 0.272 52 V C -0.347 175.887 176.094 0.234 0.000 1.011 52 V CA -0.286 62.196 62.300 0.302 0.000 0.826 52 V CB 1.118 33.083 31.823 0.237 0.000 1.040 52 V HN 0.804 nan 8.190 nan 0.000 0.441 53 T N 3.420 118.132 114.554 0.264 0.000 2.812 53 T HA 0.495 4.847 4.350 0.004 0.000 0.282 53 T C -0.332 174.476 174.700 0.180 0.000 0.990 53 T CA -0.390 61.844 62.100 0.224 0.000 0.960 53 T CB 1.091 70.127 68.868 0.279 0.000 0.948 53 T HN 0.698 nan 8.240 nan 0.000 0.438 54 N N 4.207 122.985 118.700 0.130 0.000 2.470 54 N HA 0.242 4.985 4.740 0.004 0.000 0.268 54 N C -0.168 175.401 175.510 0.100 0.000 1.136 54 N CA -0.072 53.037 53.050 0.098 0.000 0.961 54 N CB 0.914 39.453 38.487 0.087 0.000 1.067 54 N HN 0.550 nan 8.380 nan 0.000 0.468 55 Q N 0.598 120.426 119.800 0.047 0.000 2.719 55 Q HA 0.106 4.449 4.340 0.004 0.000 0.376 55 Q C 0.447 176.422 176.000 -0.042 0.000 0.856 55 Q CA -0.101 55.725 55.803 0.038 0.000 1.038 55 Q CB 0.218 28.868 28.738 -0.146 0.000 1.418 55 Q HN 0.686 nan 8.270 nan 0.000 0.395 56 S N -1.834 113.888 115.700 0.036 0.000 2.507 56 S HA -0.082 4.390 4.470 0.004 0.000 0.235 56 S C 1.746 176.274 174.600 -0.119 0.000 0.988 56 S CA 0.974 59.182 58.200 0.014 0.000 0.944 56 S CB -0.084 63.224 63.200 0.181 0.000 0.762 56 S HN 0.517 nan 8.310 nan 0.000 0.526 57 G N 2.143 110.864 108.800 -0.131 0.000 2.462 57 G HA2 -0.127 3.835 3.960 0.004 0.000 0.220 57 G HA3 -0.127 3.835 3.960 0.004 0.000 0.220 57 G C 1.261 175.600 174.900 -0.935 0.000 1.121 57 G CA 1.018 45.832 45.100 -0.477 0.000 0.758 57 G HN 0.615 nan 8.290 nan 0.000 0.559 58 I N 1.305 121.331 120.570 -0.908 0.000 2.142 58 I HA -0.169 4.003 4.170 0.004 0.000 0.240 58 I C 3.292 179.102 176.117 -0.510 0.000 1.078 58 I CA 1.113 61.912 61.300 -0.834 0.000 1.343 58 I CB -0.342 37.141 38.000 -0.862 0.000 1.046 58 I HN 0.219 nan 8.210 nan 0.000 0.405 59 A N 0.657 123.280 122.820 -0.328 0.000 1.978 59 A HA -0.257 4.065 4.320 0.004 0.000 0.220 59 A C 2.315 179.847 177.584 -0.088 0.000 1.170 59 A CA 1.998 54.011 52.037 -0.040 0.000 0.636 59 A CB -0.566 18.495 19.000 0.101 0.000 0.810 59 A HN 0.332 nan 8.150 nan 0.000 0.448 60 R N -0.838 119.532 120.500 -0.216 0.000 2.236 60 R HA 0.130 4.473 4.340 0.004 0.000 0.208 60 R C 1.247 177.404 176.300 -0.238 0.000 1.036 60 R CA 1.166 57.125 56.100 -0.236 0.000 1.001 60 R CB -0.613 29.508 30.300 -0.300 0.000 0.896 60 R HN 0.906 nan 8.270 nan 0.000 0.464 61 G N 0.477 109.107 108.800 -0.284 0.000 2.136 61 G HA2 -0.258 3.705 3.960 0.004 0.000 0.242 61 G HA3 -0.258 3.705 3.960 0.004 0.000 0.242 61 G C 0.644 175.361 174.900 -0.306 0.000 0.989 61 G CA 0.476 45.429 45.100 -0.245 0.000 0.682 61 G HN 0.262 nan 8.290 nan 0.000 0.522 62 K N -0.771 119.347 120.400 -0.470 0.000 2.217 62 K HA 0.212 4.534 4.320 0.004 0.000 0.202 62 K C 0.947 177.363 176.600 -0.306 0.000 1.051 62 K CA 1.607 57.626 56.287 -0.447 0.000 0.952 62 K CB -0.224 31.824 32.500 -0.753 0.000 0.736 62 K HN 0.994 nan 8.250 nan 0.000 0.453 63 F N -2.052 117.671 119.950 -0.379 0.000 2.773 63 F HA 0.359 4.888 4.527 0.004 0.000 0.314 63 F C -0.413 175.257 175.800 -0.218 0.000 1.160 63 F CA -1.526 56.210 58.000 -0.441 0.000 0.920 63 F CB 0.630 39.127 39.000 -0.839 0.000 1.323 63 F HN -0.183 nan 8.300 nan 0.000 0.457 64 T N -2.786 111.828 114.554 0.100 0.000 2.927 64 T HA 0.305 4.658 4.350 0.004 0.000 0.281 64 T C 0.590 175.373 174.700 0.138 0.000 0.998 64 T CA -0.028 62.105 62.100 0.055 0.000 1.019 64 T CB 1.830 70.751 68.868 0.088 0.000 1.061 64 T HN 0.967 nan 8.240 nan 0.000 0.518 65 E N 0.500 120.740 120.200 0.068 0.000 2.110 65 E HA -0.134 4.218 4.350 0.004 0.000 0.193 65 E C 2.273 178.994 176.600 0.202 0.000 0.988 65 E CA 1.142 57.614 56.400 0.119 0.000 0.804 65 E CB -0.517 29.281 29.700 0.164 0.000 0.745 65 E HN 0.801 nan 8.360 nan 0.000 0.458 66 A N 0.712 123.631 122.820 0.166 0.000 1.902 66 A HA -0.262 4.061 4.320 0.004 0.000 0.217 66 A C 2.050 179.709 177.584 0.126 0.000 1.181 66 A CA 1.672 53.789 52.037 0.132 0.000 0.623 66 A CB -0.503 18.561 19.000 0.107 0.000 0.818 66 A HN 0.324 nan 8.150 nan 0.000 0.443 67 Q N -1.983 117.918 119.800 0.169 0.000 2.079 67 Q HA -0.130 4.213 4.340 0.004 0.000 0.200 67 Q C 1.914 177.993 176.000 0.133 0.000 0.974 67 Q CA 1.524 57.423 55.803 0.160 0.000 0.840 67 Q CB -0.285 28.599 28.738 0.243 0.000 0.898 67 Q HN 0.754 nan 8.270 nan 0.000 0.430 68 F N 1.905 121.907 119.950 0.086 0.000 2.102 68 F HA -0.186 4.344 4.527 0.004 0.000 0.298 68 F C 1.860 177.612 175.800 -0.080 0.000 1.105 68 F CA 1.593 59.590 58.000 -0.004 0.000 1.239 68 F CB 0.015 39.019 39.000 0.007 0.000 0.991 68 F HN 0.011 nan 8.300 nan 0.000 0.474 69 E N -0.548 119.595 120.200 -0.094 0.000 2.077 69 E HA -0.195 4.158 4.350 0.004 0.000 0.193 69 E C 2.143 178.645 176.600 -0.163 0.000 0.989 69 E CA 1.869 58.165 56.400 -0.173 0.000 0.800 69 E CB -0.418 29.292 29.700 0.017 0.000 0.746 69 E HN 0.384 nan 8.360 nan 0.000 0.452 70 T N 1.647 116.156 114.554 -0.074 0.000 2.684 70 T HA -0.164 4.189 4.350 0.004 0.000 0.267 70 T C 1.835 176.500 174.700 -0.059 0.000 1.036 70 T CA 0.999 63.079 62.100 -0.034 0.000 1.148 70 T CB -0.249 68.612 68.868 -0.011 0.000 0.863 70 T HN 0.041 nan 8.240 nan 0.000 0.436 71 L N 0.958 122.089 121.223 -0.153 0.000 2.093 71 L HA -0.037 4.306 4.340 0.004 0.000 0.208 71 L C 2.419 179.183 176.870 -0.178 0.000 1.085 71 L CA 1.798 56.530 54.840 -0.181 0.000 0.755 71 L CB -1.098 40.824 42.059 -0.227 0.000 0.904 71 L HN 0.179 nan 8.230 nan 0.000 0.435 72 T N -0.901 113.418 114.554 -0.392 0.000 2.857 72 T HA -0.179 4.173 4.350 0.004 0.000 0.266 72 T C 1.718 176.322 174.700 -0.160 0.000 1.048 72 T CA 1.414 63.282 62.100 -0.387 0.000 1.139 72 T CB -0.119 68.321 68.868 -0.713 0.000 0.874 72 T HN 0.492 nan 8.240 nan 0.000 0.455 73 E N -0.251 119.902 120.200 -0.079 0.000 2.077 73 E HA -0.177 4.175 4.350 0.004 0.000 0.193 73 E C 1.987 178.692 176.600 0.176 0.000 0.989 73 E CA 1.101 57.531 56.400 0.050 0.000 0.800 73 E CB -0.201 29.572 29.700 0.122 0.000 0.746 73 E HN 0.682 nan 8.360 nan 0.000 0.452 74 W N 1.136 122.422 121.300 -0.024 0.000 2.338 74 W HA -0.225 4.437 4.660 0.004 0.000 0.304 74 W C 2.248 178.735 176.519 -0.054 0.000 1.212 74 W CA 2.114 59.448 57.345 -0.018 0.000 1.264 74 W CB -0.210 29.178 29.460 -0.120 0.000 1.142 74 W HN 0.078 nan 8.180 nan 0.000 0.512 75 M N 0.372 119.956 119.600 -0.028 0.000 2.132 75 M HA -0.192 4.291 4.480 0.004 0.000 0.263 75 M C 1.860 178.031 176.300 -0.215 0.000 1.065 75 M CA 2.581 57.717 55.300 -0.274 0.000 1.122 75 M CB -0.682 31.794 32.600 -0.206 0.000 1.365 75 M HN 0.018 nan 8.290 nan 0.000 0.411 76 D N -0.568 119.739 120.400 -0.155 0.000 2.092 76 D HA -0.219 4.424 4.640 0.004 0.000 0.193 76 D C 1.558 177.717 176.300 -0.236 0.000 0.994 76 D CA 1.969 55.854 54.000 -0.191 0.000 0.828 76 D CB -0.395 40.260 40.800 -0.241 0.000 0.963 76 D HN 0.546 nan 8.370 nan 0.000 0.450 77 W N 0.565 121.724 121.300 -0.235 0.000 2.358 77 W HA -0.092 4.570 4.660 0.005 0.000 0.303 77 W C 3.018 179.336 176.519 -0.336 0.000 1.208 77 W CA 1.149 58.345 57.345 -0.247 0.000 1.274 77 W CB -0.375 28.946 29.460 -0.231 0.000 1.138 77 W HN -0.102 nan 8.180 nan 0.000 0.515 78 S N 0.657 116.163 115.700 -0.323 0.000 2.359 78 S HA -0.199 4.274 4.470 0.004 0.000 0.224 78 S C 1.786 176.218 174.600 -0.280 0.000 1.035 78 S CA 1.370 59.298 58.200 -0.454 0.000 1.018 78 S CB -0.691 61.944 63.200 -0.943 0.000 0.876 78 S HN 0.186 nan 8.310 nan 0.000 0.448 79 L N 1.007 122.094 121.223 -0.226 0.000 2.056 79 L HA -0.102 4.240 4.340 0.004 0.000 0.207 79 L C 2.786 179.572 176.870 -0.139 0.000 1.078 79 L CA 1.136 55.866 54.840 -0.184 0.000 0.749 79 L CB -0.672 41.329 42.059 -0.097 0.000 0.901 79 L HN 0.322 nan 8.230 nan 0.000 0.433 80 A N -0.134 122.612 122.820 -0.123 0.000 1.940 80 A HA -0.303 4.020 4.320 0.004 0.000 0.219 80 A C 1.951 179.510 177.584 -0.042 0.000 1.176 80 A CA 2.176 54.156 52.037 -0.095 0.000 0.631 80 A CB -0.664 18.245 19.000 -0.152 0.000 0.814 80 A HN 0.449 nan 8.150 nan 0.000 0.446 81 D N -1.117 119.270 120.400 -0.022 0.000 2.218 81 D HA -0.096 4.547 4.640 0.004 0.000 0.204 81 D C 1.520 177.789 176.300 -0.052 0.000 0.976 81 D CA 0.877 54.870 54.000 -0.012 0.000 0.853 81 D CB 0.010 40.795 40.800 -0.026 0.000 0.939 81 D HN 0.244 nan 8.370 nan 0.000 0.481 82 R N 0.092 120.536 120.500 -0.093 0.000 2.586 82 R HA 0.186 4.528 4.340 0.004 0.000 0.306 82 R C -0.339 175.911 176.300 -0.084 0.000 1.079 82 R CA 0.144 56.183 56.100 -0.102 0.000 1.083 82 R CB -0.105 30.098 30.300 -0.162 0.000 1.306 82 R HN -0.004 nan 8.270 nan 0.000 0.567 83 D N -1.028 119.334 120.400 -0.064 0.000 2.800 83 D HA -0.149 4.493 4.640 0.004 0.000 0.232 83 D C -1.375 174.892 176.300 -0.055 0.000 1.137 83 D CA 0.661 54.630 54.000 -0.050 0.000 0.718 83 D CB -0.638 40.139 40.800 -0.039 0.000 1.084 83 D HN 0.014 nan 8.370 nan 0.000 0.432 84 V N 1.336 121.208 119.914 -0.070 0.000 2.349 84 V HA 0.347 4.470 4.120 0.004 0.000 0.284 84 V C -0.056 175.998 176.094 -0.066 0.000 1.014 84 V CA -0.777 61.486 62.300 -0.061 0.000 0.826 84 V CB 1.760 33.542 31.823 -0.069 0.000 1.009 84 V HN 0.153 nan 8.190 nan 0.000 0.431 85 D N 5.001 125.368 120.400 -0.054 0.000 2.467 85 D HA 0.368 5.010 4.640 0.004 0.000 0.220 85 D C 0.064 176.339 176.300 -0.041 0.000 1.103 85 D CA -0.231 53.729 54.000 -0.067 0.000 0.886 85 D CB 0.700 41.462 40.800 -0.063 0.000 1.025 85 D HN 0.400 nan 8.370 nan 0.000 0.514 86 L N 3.151 124.349 121.223 -0.040 0.000 2.525 86 L HA 0.062 4.405 4.340 0.004 0.000 0.278 86 L C 1.370 178.246 176.870 0.012 0.000 1.218 86 L CA 0.110 54.949 54.840 -0.002 0.000 0.878 86 L CB 0.683 42.747 42.059 0.009 0.000 1.127 86 L HN 0.425 nan 8.230 nan 0.000 0.492 87 D N 1.907 122.334 120.400 0.045 0.000 2.289 87 D HA 0.095 4.738 4.640 0.004 0.000 0.207 87 D C 0.720 177.116 176.300 0.160 0.000 0.966 87 D CA 0.634 54.681 54.000 0.078 0.000 0.868 87 D CB 0.815 41.652 40.800 0.062 0.000 0.943 87 D HN 0.710 nan 8.370 nan 0.000 0.514 88 G N 0.320 109.218 108.800 0.163 0.000 2.702 88 G HA2 0.528 4.491 3.960 0.004 0.000 0.296 88 G HA3 0.528 4.491 3.960 0.004 0.000 0.296 88 G C -1.562 173.430 174.900 0.153 0.000 1.463 88 G CA -0.632 44.583 45.100 0.193 0.000 0.890 88 G HN -0.004 nan 8.290 nan 0.000 0.534 89 I N 1.407 121.969 120.570 -0.014 0.000 2.468 89 I HA 0.349 4.521 4.170 0.004 0.000 0.284 89 I C -1.221 174.877 176.117 -0.031 0.000 1.038 89 I CA -0.642 60.707 61.300 0.081 0.000 1.083 89 I CB 1.670 39.708 38.000 0.063 0.000 1.223 89 I HN 0.409 nan 8.210 nan 0.000 0.443 90 Y N 6.020 126.475 120.300 0.258 0.000 2.446 90 Y HA 0.630 5.183 4.550 0.005 0.000 0.338 90 Y C -0.403 175.698 175.900 0.335 0.000 1.055 90 Y CA -0.755 57.492 58.100 0.244 0.000 1.101 90 Y CB 1.954 40.511 38.460 0.161 0.000 1.221 90 Y HN 0.473 nan 8.280 nan 0.000 0.460 91 Y N -0.467 119.977 120.300 0.239 0.000 2.571 91 Y HA 0.629 5.182 4.550 0.004 0.000 0.341 91 Y C -1.543 174.356 175.900 -0.002 0.000 1.076 91 Y CA -2.225 55.935 58.100 0.100 0.000 1.029 91 Y CB 0.903 39.365 38.460 0.003 0.000 1.308 91 Y HN 0.735 nan 8.280 nan 0.000 0.461 92 C N 6.032 125.307 119.300 -0.042 0.000 2.293 92 C HA 0.594 5.057 4.460 0.004 0.000 0.323 92 C C -1.938 172.932 174.990 -0.199 0.000 1.240 92 C CA -2.005 56.919 59.018 -0.156 0.000 1.497 92 C CB 0.898 28.649 27.740 0.018 0.000 2.171 92 C HN 0.764 nan 8.230 nan 0.000 0.465 93 P HA 0.125 nan 4.420 nan 0.000 0.261 93 P C -0.146 176.956 177.300 -0.330 0.000 1.268 93 P CA 0.369 63.202 63.100 -0.445 0.000 0.833 93 P CB -0.048 31.271 31.700 -0.635 0.000 1.231 94 H N -0.356 118.725 119.070 0.018 0.000 2.505 94 H HA 0.482 5.040 4.556 0.004 0.000 0.355 94 H C 0.223 175.626 175.328 0.124 0.000 1.179 94 H CA -0.027 56.078 56.048 0.096 0.000 1.343 94 H CB 0.788 30.592 29.762 0.070 0.000 1.501 94 H HN 0.032 nan 8.280 nan 0.000 0.569 95 H N 1.475 120.653 119.070 0.180 0.000 3.086 95 H HA 0.082 4.640 4.556 0.004 0.000 0.353 95 H C -2.344 173.034 175.328 0.084 0.000 1.134 95 H CA -2.022 54.087 56.048 0.102 0.000 1.248 95 H CB 2.566 32.360 29.762 0.054 0.000 1.878 95 H HN 0.479 nan 8.280 nan 0.000 0.527 96 P HA -0.065 nan 4.420 nan 0.000 0.222 96 P C 0.402 177.800 177.300 0.163 0.000 1.147 96 P CA 1.067 64.188 63.100 0.034 0.000 0.790 96 P CB 0.520 32.184 31.700 -0.060 0.000 0.780 97 Q N -0.275 119.776 119.800 0.418 0.000 2.175 97 Q HA 0.257 4.599 4.340 0.004 0.000 0.225 97 Q C 0.844 176.926 176.000 0.138 0.000 0.837 97 Q CA -0.443 55.506 55.803 0.243 0.000 1.032 97 Q CB 0.587 29.450 28.738 0.207 0.000 1.137 97 Q HN 0.124 nan 8.270 nan 0.000 0.483 98 G N 0.106 109.010 108.800 0.174 0.000 2.484 98 G HA2 0.009 3.972 3.960 0.004 0.000 0.235 98 G HA3 0.009 3.972 3.960 0.004 0.000 0.235 98 G C 0.525 175.446 174.900 0.035 0.000 1.282 98 G CA -0.235 44.907 45.100 0.071 0.000 0.857 98 G HN 0.143 nan 8.290 nan 0.000 0.571 99 S N 0.021 115.716 115.700 -0.008 0.000 2.446 99 S HA -0.002 4.470 4.470 0.004 0.000 0.225 99 S C 1.139 175.746 174.600 0.012 0.000 1.016 99 S CA 0.032 58.226 58.200 -0.010 0.000 0.943 99 S CB 0.240 63.415 63.200 -0.041 0.000 0.786 99 S HN 0.378 nan 8.310 nan 0.000 0.508 100 V N 3.208 123.148 119.914 0.043 0.000 2.389 100 V HA 0.152 4.275 4.120 0.004 0.000 0.264 100 V C 1.366 177.504 176.094 0.072 0.000 1.049 100 V CA -0.274 62.076 62.300 0.082 0.000 0.932 100 V CB 0.980 32.912 31.823 0.182 0.000 1.011 100 V HN 0.415 nan 8.190 nan 0.000 0.475 101 E N 3.920 124.122 120.200 0.004 0.000 2.114 101 E HA -0.307 4.046 4.350 0.004 0.000 0.199 101 E C 1.904 178.445 176.600 -0.097 0.000 1.008 101 E CA 2.125 58.506 56.400 -0.032 0.000 0.810 101 E CB 0.144 29.817 29.700 -0.044 0.000 0.739 101 E HN 0.874 nan 8.360 nan 0.000 0.456 102 E N -0.951 119.106 120.200 -0.238 0.000 2.160 102 E HA -0.186 4.167 4.350 0.004 0.000 0.195 102 E C 0.812 177.068 176.600 -0.572 0.000 0.991 102 E CA 1.169 57.259 56.400 -0.517 0.000 0.810 102 E CB -0.050 29.130 29.700 -0.867 0.000 0.742 102 E HN 0.341 nan 8.360 nan 0.000 0.466 103 F N -0.157 119.833 119.950 0.066 0.000 2.654 103 F HA 0.286 4.816 4.527 0.004 0.000 0.303 103 F C 0.687 176.580 175.800 0.155 0.000 1.099 103 F CA -0.399 57.686 58.000 0.143 0.000 1.270 103 F CB 0.426 39.451 39.000 0.041 0.000 1.024 103 F HN -0.214 nan 8.300 nan 0.000 0.548 104 R N 3.189 123.796 120.500 0.178 0.000 2.308 104 R HA 0.342 4.685 4.340 0.004 0.000 0.325 104 R C -0.634 175.708 176.300 0.070 0.000 1.161 104 R CA 0.140 56.319 56.100 0.131 0.000 1.022 104 R CB 0.002 30.348 30.300 0.076 0.000 1.091 104 R HN 0.524 nan 8.270 nan 0.000 0.497 105 Q N 1.045 120.883 119.800 0.064 0.000 2.776 105 Q HA 0.219 4.561 4.340 0.004 0.000 0.289 105 Q C -1.676 174.288 176.000 -0.060 0.000 0.912 105 Q CA -1.068 54.716 55.803 -0.033 0.000 0.789 105 Q CB 1.137 29.802 28.738 -0.121 0.000 1.498 105 Q HN 0.170 nan 8.270 nan 0.000 0.408 106 V N 1.121 120.983 119.914 -0.087 0.000 2.732 106 V HA 0.577 4.699 4.120 0.004 0.000 0.297 106 V C 0.509 176.493 176.094 -0.183 0.000 1.060 106 V CA 0.095 62.336 62.300 -0.099 0.000 1.038 106 V CB 0.689 32.468 31.823 -0.074 0.000 1.003 106 V HN 1.020 nan 8.190 nan 0.000 0.481 107 C N 1.589 120.774 119.300 -0.190 0.000 3.340 107 C HA 0.620 5.083 4.460 0.004 0.000 0.333 107 C C 0.569 175.365 174.990 -0.322 0.000 1.464 107 C CA -0.607 58.258 59.018 -0.254 0.000 1.337 107 C CB 1.437 29.008 27.740 -0.282 0.000 1.740 107 C HN 0.749 nan 8.230 nan 0.000 0.450 108 D N -1.055 119.184 120.400 -0.269 0.000 2.398 108 D HA 0.157 4.799 4.640 0.004 0.000 0.210 108 D C 1.507 177.770 176.300 -0.063 0.000 1.094 108 D CA 0.601 54.412 54.000 -0.316 0.000 0.839 108 D CB 0.101 40.763 40.800 -0.230 0.000 0.963 108 D HN 0.787 nan 8.370 nan 0.000 0.506 109 C N -0.698 118.607 119.300 0.008 0.000 2.780 109 C HA 0.395 4.857 4.460 0.004 0.000 0.267 109 C C 1.297 176.352 174.990 0.109 0.000 1.266 109 C CA -0.831 58.227 59.018 0.067 0.000 1.709 109 C CB -1.554 26.232 27.740 0.077 0.000 1.975 109 C HN 0.034 nan 8.230 nan 0.000 0.582 110 R N 2.721 123.314 120.500 0.155 0.000 2.288 110 R HA 0.229 4.572 4.340 0.004 0.000 0.330 110 R C -0.263 176.104 176.300 0.112 0.000 1.069 110 R CA -0.000 56.184 56.100 0.141 0.000 0.941 110 R CB 0.287 30.672 30.300 0.142 0.000 0.998 110 R HN 0.497 nan 8.270 nan 0.000 0.452 111 K N 6.077 126.510 120.400 0.055 0.000 2.511 111 K HA -0.010 4.313 4.320 0.004 0.000 0.280 111 K C -1.567 175.002 176.600 -0.052 0.000 1.008 111 K CA -0.904 55.383 56.287 0.000 0.000 1.050 111 K CB 0.611 33.114 32.500 0.005 0.000 0.889 111 K HN 0.505 nan 8.250 nan 0.000 0.484 112 P HA -0.078 nan 4.420 nan 0.000 0.245 112 P C -0.430 176.777 177.300 -0.155 0.000 1.212 112 P CA 0.591 63.603 63.100 -0.146 0.000 0.774 112 P CB 0.259 31.855 31.700 -0.173 0.000 0.999 113 H N 2.064 121.110 119.070 -0.039 0.000 2.790 113 H HA 0.067 4.626 4.556 0.006 0.000 0.358 113 H C -1.352 173.941 175.328 -0.060 0.000 1.103 113 H CA -0.895 55.125 56.048 -0.046 0.000 1.426 113 H CB 0.319 30.057 29.762 -0.041 0.000 1.424 113 H HN 0.143 nan 8.280 nan 0.000 0.599 114 P HA 0.036 nan 4.420 nan 0.000 0.262 114 P C 1.399 178.661 177.300 -0.064 0.000 1.304 114 P CA 0.364 63.439 63.100 -0.042 0.000 0.859 114 P CB 0.037 31.698 31.700 -0.064 0.000 1.310 115 G N 1.245 110.031 108.800 -0.023 0.000 2.505 115 G HA2 -0.290 3.672 3.960 0.004 0.000 0.220 115 G HA3 -0.290 3.672 3.960 0.004 0.000 0.220 115 G C 1.523 176.372 174.900 -0.086 0.000 1.145 115 G CA 0.874 45.947 45.100 -0.046 0.000 0.761 115 G HN 0.205 nan 8.290 nan 0.000 0.571 116 M N -0.563 118.987 119.600 -0.083 0.000 2.175 116 M HA 0.030 4.513 4.480 0.004 0.000 0.264 116 M C 2.474 178.591 176.300 -0.305 0.000 1.063 116 M CA 0.899 56.108 55.300 -0.153 0.000 1.119 116 M CB -0.271 32.321 32.600 -0.014 0.000 1.377 116 M HN 0.162 nan 8.290 nan 0.000 0.415 117 L N -0.048 121.012 121.223 -0.271 0.000 2.093 117 L HA -0.134 4.209 4.340 0.004 0.000 0.208 117 L C 2.200 178.916 176.870 -0.257 0.000 1.085 117 L CA 1.434 56.018 54.840 -0.427 0.000 0.755 117 L CB -0.837 40.827 42.059 -0.658 0.000 0.904 117 L HN 0.265 nan 8.230 nan 0.000 0.435 118 L N -1.671 119.444 121.223 -0.179 0.000 2.093 118 L HA -0.163 4.180 4.340 0.004 0.000 0.208 118 L C 2.567 179.401 176.870 -0.061 0.000 1.085 118 L CA 0.958 55.745 54.840 -0.090 0.000 0.755 118 L CB -0.677 41.343 42.059 -0.065 0.000 0.904 118 L HN 0.200 nan 8.230 nan 0.000 0.435 119 S N 0.165 115.793 115.700 -0.121 0.000 2.368 119 S HA -0.179 4.293 4.470 0.004 0.000 0.225 119 S C 2.223 176.783 174.600 -0.067 0.000 1.030 119 S CA 1.313 59.462 58.200 -0.084 0.000 0.999 119 S CB -0.279 62.861 63.200 -0.101 0.000 0.844 119 S HN 0.498 nan 8.310 nan 0.000 0.459 120 A N 1.865 124.499 122.820 -0.311 0.000 1.902 120 A HA -0.136 4.187 4.320 0.004 0.000 0.217 120 A C 2.073 179.788 177.584 0.218 0.000 1.181 120 A CA 1.618 53.642 52.037 -0.020 0.000 0.623 120 A CB -0.620 18.399 19.000 0.032 0.000 0.818 120 A HN 0.444 nan 8.150 nan 0.000 0.443 121 R N -0.321 120.288 120.500 0.182 0.000 2.096 121 R HA -0.212 4.131 4.340 0.004 0.000 0.240 121 R C 1.348 177.754 176.300 0.176 0.000 1.139 121 R CA 2.165 58.383 56.100 0.197 0.000 0.952 121 R CB -0.412 29.966 30.300 0.131 0.000 0.854 121 R HN 0.478 nan 8.270 nan 0.000 0.436 122 D N -0.760 119.729 120.400 0.148 0.000 2.123 122 D HA -0.162 4.481 4.640 0.004 0.000 0.200 122 D C 1.605 178.012 176.300 0.179 0.000 0.976 122 D CA 1.002 55.083 54.000 0.135 0.000 0.831 122 D CB -0.446 40.417 40.800 0.106 0.000 0.974 122 D HN 0.309 nan 8.370 nan 0.000 0.469 123 Y N 0.875 121.245 120.300 0.116 0.000 2.242 123 Y HA 0.002 4.554 4.550 0.004 0.000 0.291 123 Y C 1.715 177.695 175.900 0.134 0.000 1.137 123 Y CA 1.223 59.404 58.100 0.136 0.000 1.181 123 Y CB -0.078 38.510 38.460 0.214 0.000 0.989 123 Y HN -0.107 nan 8.280 nan 0.000 0.527 124 L N -0.931 120.318 121.223 0.044 0.000 2.693 124 L HA 0.125 4.468 4.340 0.004 0.000 0.235 124 L C 0.007 176.926 176.870 0.082 0.000 1.127 124 L CA 0.239 55.048 54.840 -0.052 0.000 0.914 124 L CB -0.219 41.874 42.059 0.058 0.000 1.193 124 L HN 0.166 nan 8.230 nan 0.000 0.502 125 H N 1.364 120.432 119.070 -0.004 0.000 2.765 125 H HA -0.147 4.412 4.556 0.004 0.000 0.332 125 H C -0.357 174.986 175.328 0.025 0.000 1.180 125 H CA -0.033 56.020 56.048 0.008 0.000 1.142 125 H CB -1.609 28.142 29.762 -0.019 0.000 1.576 125 H HN 0.205 nan 8.280 nan 0.000 0.420 126 I N 1.316 121.970 120.570 0.140 0.000 2.395 126 I HA 0.060 4.232 4.170 0.004 0.000 0.289 126 I C 0.887 177.036 176.117 0.054 0.000 1.023 126 I CA -0.373 60.972 61.300 0.075 0.000 1.350 126 I CB 0.815 38.915 38.000 0.168 0.000 1.409 126 I HN 0.310 nan 8.210 nan 0.000 0.507 127 D N 7.580 127.975 120.400 -0.009 0.000 2.416 127 D HA 0.060 4.703 4.640 0.004 0.000 0.240 127 D C 0.963 177.301 176.300 0.065 0.000 1.250 127 D CA -0.168 53.832 54.000 0.001 0.000 0.967 127 D CB 0.787 41.563 40.800 -0.041 0.000 1.059 127 D HN 0.353 nan 8.370 nan 0.000 0.512 128 M N 2.641 122.290 119.600 0.082 0.000 2.159 128 M HA -0.109 4.373 4.480 0.004 0.000 0.263 128 M C 2.019 178.344 176.300 0.041 0.000 1.063 128 M CA 0.853 56.215 55.300 0.103 0.000 1.110 128 M CB -1.302 31.337 32.600 0.066 0.000 1.374 128 M HN 0.478 nan 8.290 nan 0.000 0.411 129 A N 0.012 122.836 122.820 0.006 0.000 2.019 129 A HA 0.095 4.418 4.320 0.004 0.000 0.219 129 A C 2.153 179.708 177.584 -0.050 0.000 1.164 129 A CA 1.739 53.757 52.037 -0.032 0.000 0.644 129 A CB -0.627 18.358 19.000 -0.024 0.000 0.805 129 A HN 0.493 nan 8.150 nan 0.000 0.449 130 A N -0.937 121.881 122.820 -0.002 0.000 2.345 130 A HA 0.506 4.829 4.320 0.004 0.000 0.225 130 A C 0.968 178.617 177.584 0.107 0.000 1.243 130 A CA 0.309 52.366 52.037 0.033 0.000 0.875 130 A CB -0.082 18.949 19.000 0.052 0.000 0.929 130 A HN 0.317 nan 8.150 nan 0.000 0.502 131 S N -1.521 114.209 115.700 0.049 0.000 2.745 131 S HA 0.734 5.207 4.470 0.004 0.000 0.292 131 S C -1.034 173.494 174.600 -0.119 0.000 1.133 131 S CA -0.226 58.069 58.200 0.159 0.000 0.998 131 S CB 0.598 63.974 63.200 0.293 0.000 1.087 131 S HN 0.345 nan 8.310 nan 0.000 0.551 132 Y N 0.431 120.757 120.300 0.044 0.000 2.499 132 Y HA 0.614 5.167 4.550 0.004 0.000 0.347 132 Y C -0.260 175.696 175.900 0.093 0.000 0.987 132 Y CA -0.999 57.071 58.100 -0.049 0.000 1.044 132 Y CB 1.736 40.078 38.460 -0.197 0.000 1.245 132 Y HN 0.489 nan 8.280 nan 0.000 0.461 133 M N 3.148 122.845 119.600 0.162 0.000 2.243 133 M HA 0.681 5.164 4.480 0.004 0.000 0.324 133 M C -2.115 174.251 176.300 0.111 0.000 1.031 133 M CA -0.685 54.712 55.300 0.162 0.000 0.949 133 M CB 1.217 33.848 32.600 0.053 0.000 1.615 133 M HN 0.320 nan 8.290 nan 0.000 0.430 134 V N 5.223 125.210 119.914 0.122 0.000 2.409 134 V HA 0.987 5.110 4.120 0.004 0.000 0.291 134 V C 0.323 176.467 176.094 0.082 0.000 1.020 134 V CA -0.224 62.131 62.300 0.091 0.000 0.848 134 V CB 0.698 32.568 31.823 0.077 0.000 0.990 134 V HN 1.018 nan 8.190 nan 0.000 0.430 135 G N 2.952 111.790 108.800 0.064 0.000 2.682 135 G HA2 0.593 4.555 3.960 0.004 0.000 0.303 135 G HA3 0.593 4.555 3.960 0.004 0.000 0.303 135 G C -0.710 174.214 174.900 0.039 0.000 1.341 135 G CA 0.116 45.247 45.100 0.052 0.000 0.784 135 G HN 0.573 nan 8.290 nan 0.000 0.497 136 D N -1.481 118.935 120.400 0.027 0.000 2.500 136 D HA 0.157 4.799 4.640 0.004 0.000 0.217 136 D C 0.445 176.753 176.300 0.013 0.000 1.159 136 D CA 0.073 54.084 54.000 0.018 0.000 0.828 136 D CB 0.314 41.117 40.800 0.006 0.000 1.039 136 D HN 0.675 nan 8.370 nan 0.000 0.512 137 K N -0.887 119.520 120.400 0.013 0.000 2.533 137 K HA 0.345 4.667 4.320 0.004 0.000 0.272 137 K C 0.272 176.873 176.600 0.002 0.000 0.985 137 K CA -0.949 55.342 56.287 0.006 0.000 0.876 137 K CB 1.722 34.225 32.500 0.005 0.000 1.452 137 K HN -0.147 nan 8.250 nan 0.000 0.439 138 L N 1.459 122.680 121.223 -0.003 0.000 2.021 138 L HA -0.199 4.143 4.340 0.004 0.000 0.215 138 L C 1.772 178.629 176.870 -0.021 0.000 1.074 138 L CA 2.156 56.989 54.840 -0.011 0.000 0.760 138 L CB -0.696 41.355 42.059 -0.013 0.000 0.889 138 L HN 0.874 nan 8.230 nan 0.000 0.433 139 E N -0.125 120.062 120.200 -0.021 0.000 2.160 139 E HA -0.199 4.154 4.350 0.004 0.000 0.195 139 E C 1.895 178.477 176.600 -0.031 0.000 0.991 139 E CA 1.383 57.763 56.400 -0.034 0.000 0.810 139 E CB -0.329 29.354 29.700 -0.028 0.000 0.742 139 E HN 0.595 nan 8.360 nan 0.000 0.466 140 D N -0.278 120.113 120.400 -0.014 0.000 2.117 140 D HA -0.123 4.520 4.640 0.004 0.000 0.198 140 D C 1.772 178.056 176.300 -0.027 0.000 0.982 140 D CA 0.960 54.954 54.000 -0.010 0.000 0.828 140 D CB -0.092 40.715 40.800 0.012 0.000 0.967 140 D HN 0.176 nan 8.370 nan 0.000 0.464 141 M N 0.535 120.120 119.600 -0.025 0.000 2.175 141 M HA -0.067 4.416 4.480 0.004 0.000 0.264 141 M C 2.126 178.395 176.300 -0.051 0.000 1.063 141 M CA 1.162 56.441 55.300 -0.035 0.000 1.119 141 M CB -1.000 31.585 32.600 -0.025 0.000 1.377 141 M HN 0.062 nan 8.290 nan 0.000 0.415 142 Q N 0.044 119.814 119.800 -0.050 0.000 2.124 142 Q HA -0.069 4.274 4.340 0.004 0.000 0.202 142 Q C 2.263 178.219 176.000 -0.072 0.000 0.977 142 Q CA 1.656 57.423 55.803 -0.061 0.000 0.850 142 Q CB -0.267 28.431 28.738 -0.066 0.000 0.901 142 Q HN 0.576 nan 8.270 nan 0.000 0.429 143 A N 1.069 123.844 122.820 -0.075 0.000 1.933 143 A HA -0.138 4.184 4.320 0.004 0.000 0.218 143 A C 2.276 179.790 177.584 -0.116 0.000 1.175 143 A CA 1.595 53.580 52.037 -0.086 0.000 0.628 143 A CB -0.734 18.219 19.000 -0.078 0.000 0.814 143 A HN 0.402 nan 8.150 nan 0.000 0.444 144 A N -0.512 122.239 122.820 -0.114 0.000 1.877 144 A HA 0.007 4.330 4.320 0.004 0.000 0.216 144 A C 2.225 179.738 177.584 -0.117 0.000 1.186 144 A CA 1.748 53.702 52.037 -0.138 0.000 0.620 144 A CB -1.000 17.937 19.000 -0.105 0.000 0.822 144 A HN 0.397 nan 8.150 nan 0.000 0.443 145 V N 0.037 119.897 119.914 -0.090 0.000 2.287 145 V HA -0.296 3.826 4.120 0.004 0.000 0.248 145 V C 3.056 179.107 176.094 -0.072 0.000 1.053 145 V CA 2.074 64.329 62.300 -0.076 0.000 1.027 145 V CB -1.316 30.470 31.823 -0.061 0.000 0.646 145 V HN 0.620 nan 8.190 nan 0.000 0.447 146 A N -0.200 122.577 122.820 -0.071 0.000 1.972 146 A HA -0.043 4.280 4.320 0.004 0.000 0.219 146 A C 2.175 179.718 177.584 -0.069 0.000 1.169 146 A CA 1.915 53.916 52.037 -0.060 0.000 0.635 146 A CB -0.544 18.427 19.000 -0.049 0.000 0.810 146 A HN 0.635 nan 8.150 nan 0.000 0.446 147 A N -1.662 121.097 122.820 -0.101 0.000 2.275 147 A HA 0.320 4.643 4.320 0.004 0.000 0.212 147 A C 0.871 178.398 177.584 -0.095 0.000 1.201 147 A CA 0.719 52.685 52.037 -0.118 0.000 0.843 147 A CB -0.504 18.371 19.000 -0.208 0.000 0.873 147 A HN 0.671 nan 8.150 nan 0.000 0.492 148 N N -1.474 117.178 118.700 -0.080 0.000 2.776 148 N HA -0.139 4.603 4.740 0.004 0.000 0.250 148 N C -0.530 174.939 175.510 -0.068 0.000 1.112 148 N CA 0.828 53.840 53.050 -0.063 0.000 0.733 148 N CB -2.019 36.444 38.487 -0.040 0.000 1.097 148 N HN 0.161 nan 8.380 nan 0.000 0.558 149 V N 0.244 120.103 119.914 -0.093 0.000 2.529 149 V HA 0.243 4.366 4.120 0.004 0.000 0.292 149 V C 2.126 178.141 176.094 -0.131 0.000 1.028 149 V CA 0.741 62.991 62.300 -0.084 0.000 1.074 149 V CB 0.850 32.616 31.823 -0.094 0.000 0.958 149 V HN 0.471 nan 8.190 nan 0.000 0.481 150 G N 4.421 113.122 108.800 -0.164 0.000 2.418 150 G HA2 -0.094 3.868 3.960 0.004 0.000 0.217 150 G HA3 -0.094 3.868 3.960 0.004 0.000 0.217 150 G C 0.635 175.330 174.900 -0.342 0.000 1.158 150 G CA 0.813 45.775 45.100 -0.230 0.000 0.771 150 G HN 0.630 nan 8.290 nan 0.000 0.545 151 T N 0.500 114.750 114.554 -0.507 0.000 2.879 151 T HA 0.506 4.859 4.350 0.004 0.000 0.290 151 T C -0.903 173.550 174.700 -0.411 0.000 0.993 151 T CA -0.600 61.128 62.100 -0.620 0.000 0.975 151 T CB 2.121 70.326 68.868 -1.105 0.000 0.981 151 T HN 0.092 nan 8.240 nan 0.000 0.439 152 K N 2.291 122.505 120.400 -0.311 0.000 2.265 152 K HA 0.680 5.003 4.320 0.004 0.000 0.267 152 K C -0.970 175.563 176.600 -0.111 0.000 0.994 152 K CA -0.778 55.416 56.287 -0.155 0.000 0.860 152 K CB 1.773 34.210 32.500 -0.106 0.000 1.099 152 K HN 0.278 nan 8.250 nan 0.000 0.448 153 V N 4.897 124.801 119.914 -0.017 0.000 2.487 153 V HA 0.368 4.491 4.120 0.004 0.000 0.298 153 V C -0.369 175.778 176.094 0.089 0.000 1.028 153 V CA -0.939 61.412 62.300 0.084 0.000 0.860 153 V CB 1.363 33.275 31.823 0.148 0.000 0.991 153 V HN 0.638 nan 8.190 nan 0.000 0.427 154 L N 5.228 126.514 121.223 0.105 0.000 2.322 154 L HA 0.751 5.094 4.340 0.004 0.000 0.279 154 L C -0.045 176.875 176.870 0.083 0.000 1.036 154 L CA -0.720 54.166 54.840 0.077 0.000 0.807 154 L CB 1.916 44.013 42.059 0.063 0.000 1.226 154 L HN 0.633 nan 8.230 nan 0.000 0.433 155 V N 0.366 120.315 119.914 0.059 0.000 3.096 155 V HA 0.538 4.660 4.120 0.004 0.000 0.319 155 V C 0.409 176.520 176.094 0.029 0.000 1.103 155 V CA -0.867 61.462 62.300 0.048 0.000 1.016 155 V CB 1.900 33.748 31.823 0.042 0.000 1.090 155 V HN 0.747 nan 8.190 nan 0.000 0.449 156 R N -0.039 120.473 120.500 0.021 0.000 2.393 156 R HA 0.153 4.496 4.340 0.004 0.000 0.244 156 R C 1.192 177.491 176.300 -0.002 0.000 0.920 156 R CA 0.707 56.813 56.100 0.010 0.000 1.076 156 R CB 0.218 30.525 30.300 0.011 0.000 1.119 156 R HN 0.971 nan 8.270 nan 0.000 0.524 157 T N -2.804 111.747 114.554 -0.005 0.000 3.169 157 T HA 0.207 4.559 4.350 0.004 0.000 0.250 157 T C 0.977 175.652 174.700 -0.041 0.000 1.111 157 T CA 0.090 62.177 62.100 -0.022 0.000 1.010 157 T CB 0.765 69.622 68.868 -0.019 0.000 0.984 157 T HN 0.209 nan 8.240 nan 0.000 0.537 158 G N 0.985 109.766 108.800 -0.031 0.000 3.286 158 G HA2 0.485 4.447 3.960 0.004 0.000 0.166 158 G HA3 0.485 4.447 3.960 0.004 0.000 0.166 158 G C -0.820 174.059 174.900 -0.035 0.000 1.155 158 G CA -0.912 44.162 45.100 -0.043 0.000 0.871 158 G HN 0.091 nan 8.290 nan 0.000 0.637 159 K N 1.505 121.888 120.400 -0.029 0.000 2.485 159 K HA 0.196 4.519 4.320 0.004 0.000 0.277 159 K C -2.266 174.326 176.600 -0.012 0.000 0.990 159 K CA -1.151 55.122 56.287 -0.023 0.000 0.994 159 K CB 0.473 32.962 32.500 -0.018 0.000 0.906 159 K HN 0.080 nan 8.250 nan 0.000 0.488 160 P HA -0.033 nan 4.420 nan 0.000 0.264 160 P C -0.101 177.200 177.300 0.000 0.000 1.183 160 P CA 0.029 63.127 63.100 -0.004 0.000 0.763 160 P CB 0.289 31.987 31.700 -0.004 0.000 0.807 161 I N 3.054 123.627 120.570 0.005 0.000 2.517 161 I HA 0.030 4.203 4.170 0.004 0.000 0.285 161 I C 1.333 177.455 176.117 0.008 0.000 1.106 161 I CA 0.363 61.668 61.300 0.009 0.000 1.402 161 I CB -0.412 37.597 38.000 0.016 0.000 1.399 161 I HN 0.376 nan 8.210 nan 0.000 0.535 162 T N 4.790 119.348 114.554 0.007 0.000 2.918 162 T HA 0.370 4.722 4.350 0.004 0.000 0.283 162 T C -1.799 172.906 174.700 0.008 0.000 1.001 162 T CA -1.702 60.402 62.100 0.006 0.000 1.041 162 T CB 1.474 70.344 68.868 0.003 0.000 1.028 162 T HN 0.296 nan 8.240 nan 0.000 0.511 163 P HA -0.034 nan 4.420 nan 0.000 0.218 163 P C 1.150 178.454 177.300 0.007 0.000 1.149 163 P CA 0.907 64.011 63.100 0.008 0.000 0.817 163 P CB 0.099 31.802 31.700 0.006 0.000 0.785 164 E N -0.279 119.923 120.200 0.003 0.000 2.072 164 E HA -0.089 4.264 4.350 0.004 0.000 0.191 164 E C 2.159 178.759 176.600 0.000 0.000 0.985 164 E CA 1.420 57.820 56.400 0.000 0.000 0.801 164 E CB -1.293 28.404 29.700 -0.004 0.000 0.750 164 E HN 0.115 nan 8.360 nan 0.000 0.452 165 A N 0.951 123.773 122.820 0.003 0.000 1.877 165 A HA -0.281 4.042 4.320 0.004 0.000 0.216 165 A C 2.186 179.777 177.584 0.012 0.000 1.186 165 A CA 1.856 53.896 52.037 0.005 0.000 0.620 165 A CB -0.599 18.406 19.000 0.007 0.000 0.822 165 A HN 0.310 nan 8.150 nan 0.000 0.443 166 E N -0.070 120.140 120.200 0.017 0.000 2.085 166 E HA -0.251 4.102 4.350 0.004 0.000 0.194 166 E C 1.692 178.306 176.600 0.024 0.000 0.994 166 E CA 1.404 57.819 56.400 0.026 0.000 0.801 166 E CB -0.161 29.554 29.700 0.025 0.000 0.743 166 E HN 0.571 nan 8.360 nan 0.000 0.453 167 N N 0.284 118.993 118.700 0.014 0.000 2.149 167 N HA -0.167 4.576 4.740 0.004 0.000 0.188 167 N C 1.386 176.899 175.510 0.006 0.000 1.019 167 N CA 1.396 54.452 53.050 0.010 0.000 0.857 167 N CB -0.319 38.171 38.487 0.004 0.000 0.997 167 N HN 0.236 nan 8.380 nan 0.000 0.426 168 A N -0.450 122.371 122.820 0.001 0.000 2.218 168 A HA 0.490 4.812 4.320 0.004 0.000 0.209 168 A C 0.964 178.541 177.584 -0.012 0.000 1.168 168 A CA 0.278 52.309 52.037 -0.010 0.000 0.804 168 A CB -0.031 18.959 19.000 -0.016 0.000 0.834 168 A HN 0.271 nan 8.150 nan 0.000 0.482 169 A N -0.413 122.411 122.820 0.006 0.000 2.295 169 A HA 0.534 4.857 4.320 0.004 0.000 0.318 169 A C 0.284 177.881 177.584 0.023 0.000 1.134 169 A CA -0.324 51.720 52.037 0.011 0.000 0.827 169 A CB 0.610 19.636 19.000 0.043 0.000 1.136 169 A HN 0.204 nan 8.150 nan 0.000 0.493 170 D N -0.092 120.301 120.400 -0.013 0.000 2.197 170 D HA 0.019 4.661 4.640 0.004 0.000 0.212 170 D C -0.363 176.110 176.300 0.290 0.000 0.963 170 D CA 1.239 55.253 54.000 0.023 0.000 0.864 170 D CB 0.123 40.791 40.800 -0.221 0.000 1.009 170 D HN 0.591 nan 8.370 nan 0.000 0.479 171 W N 0.714 122.036 121.300 0.037 0.000 2.781 171 W HA 0.523 5.183 4.660 -0.001 0.000 0.345 171 W C -0.641 175.896 176.519 0.030 0.000 1.085 171 W CA -0.999 56.369 57.345 0.039 0.000 1.198 171 W CB 0.941 30.436 29.460 0.058 0.000 1.423 171 W HN -0.469 nan 8.180 nan 0.000 0.532 172 V N 4.184 124.249 119.914 0.252 0.000 2.443 172 V HA 0.477 4.600 4.120 0.004 0.000 0.293 172 V C -0.208 175.949 176.094 0.104 0.000 1.021 172 V CA -0.773 61.615 62.300 0.146 0.000 0.848 172 V CB 1.219 33.096 31.823 0.090 0.000 0.998 172 V HN 0.365 nan 8.190 nan 0.000 0.424 173 L N 3.151 124.434 121.223 0.100 0.000 2.319 173 L HA 0.605 4.947 4.340 0.004 0.000 0.267 173 L C 1.120 178.013 176.870 0.038 0.000 1.011 173 L CA -0.845 54.030 54.840 0.058 0.000 0.818 173 L CB 1.822 43.927 42.059 0.077 0.000 1.316 173 L HN 0.427 nan 8.230 nan 0.000 0.432 174 N N 0.296 119.007 118.700 0.018 0.000 2.120 174 N HA -0.099 4.644 4.740 0.004 0.000 0.188 174 N C 0.423 175.943 175.510 0.017 0.000 1.024 174 N CA 1.229 54.287 53.050 0.013 0.000 0.852 174 N CB 0.067 38.557 38.487 0.004 0.000 1.003 174 N HN 0.738 nan 8.380 nan 0.000 0.424 175 S N -1.837 113.875 115.700 0.020 0.000 2.636 175 S HA 0.241 4.714 4.470 0.004 0.000 0.268 175 S C 0.329 174.946 174.600 0.028 0.000 1.159 175 S CA -0.790 57.424 58.200 0.023 0.000 0.815 175 S CB 0.515 63.725 63.200 0.017 0.000 1.130 175 S HN -0.052 nan 8.310 nan 0.000 0.471 176 L N 1.632 122.873 121.223 0.031 0.000 2.265 176 L HA 0.259 4.602 4.340 0.004 0.000 0.215 176 L C 2.495 179.373 176.870 0.014 0.000 1.117 176 L CA 2.476 57.333 54.840 0.027 0.000 0.782 176 L CB -1.227 40.855 42.059 0.037 0.000 0.914 176 L HN 0.940 nan 8.230 nan 0.000 0.441 177 A N -1.056 121.774 122.820 0.016 0.000 2.019 177 A HA -0.179 4.144 4.320 0.004 0.000 0.219 177 A C 1.832 179.414 177.584 -0.003 0.000 1.164 177 A CA 1.746 53.787 52.037 0.007 0.000 0.644 177 A CB -0.578 18.429 19.000 0.011 0.000 0.805 177 A HN 0.566 nan 8.150 nan 0.000 0.449 178 D N -0.780 119.619 120.400 -0.001 0.000 2.349 178 D HA 0.012 4.654 4.640 0.004 0.000 0.215 178 D C 1.583 177.874 176.300 -0.016 0.000 1.016 178 D CA 0.210 54.203 54.000 -0.011 0.000 0.870 178 D CB 0.172 40.966 40.800 -0.011 0.000 0.917 178 D HN 0.385 nan 8.370 nan 0.000 0.524 179 L N 1.542 122.759 121.223 -0.010 0.000 2.027 179 L HA -0.001 4.341 4.340 0.004 0.000 0.206 179 L C -0.954 175.885 176.870 -0.051 0.000 1.074 179 L CA 1.854 56.684 54.840 -0.016 0.000 0.745 179 L CB -1.203 40.822 42.059 -0.057 0.000 0.898 179 L HN -0.110 nan 8.230 nan 0.000 0.433 180 P HA -0.183 nan 4.420 nan 0.000 0.215 180 P C 1.522 178.812 177.300 -0.017 0.000 1.153 180 P CA 1.325 64.403 63.100 -0.036 0.000 0.853 180 P CB -0.092 31.598 31.700 -0.017 0.000 0.788 181 Q N -0.832 118.953 119.800 -0.026 0.000 2.124 181 Q HA -0.106 4.236 4.340 0.004 0.000 0.202 181 Q C 2.195 178.158 176.000 -0.061 0.000 0.977 181 Q CA 1.807 57.589 55.803 -0.034 0.000 0.850 181 Q CB -0.900 27.813 28.738 -0.040 0.000 0.901 181 Q HN 0.167 nan 8.270 nan 0.000 0.429 182 A N 0.584 123.350 122.820 -0.090 0.000 1.933 182 A HA -0.136 4.187 4.320 0.004 0.000 0.218 182 A C 2.095 179.604 177.584 -0.126 0.000 1.175 182 A CA 0.981 52.888 52.037 -0.215 0.000 0.628 182 A CB -0.523 18.311 19.000 -0.276 0.000 0.814 182 A HN 0.309 nan 8.150 nan 0.000 0.444 183 I N -0.744 119.860 120.570 0.056 0.000 2.233 183 I HA -0.226 3.947 4.170 0.004 0.000 0.243 183 I C 2.412 178.617 176.117 0.145 0.000 1.093 183 I CA 1.318 62.736 61.300 0.196 0.000 1.380 183 I CB -0.306 37.735 38.000 0.069 0.000 1.067 183 I HN 0.267 nan 8.210 nan 0.000 0.413 184 K N 0.962 121.406 120.400 0.073 0.000 2.074 184 K HA -0.273 4.050 4.320 0.004 0.000 0.209 184 K C 2.156 178.780 176.600 0.041 0.000 1.048 184 K CA 1.609 57.930 56.287 0.057 0.000 0.926 184 K CB -0.216 32.300 32.500 0.028 0.000 0.713 184 K HN 0.209 nan 8.250 nan 0.000 0.444 185 K N 1.684 122.084 120.400 0.001 0.000 2.147 185 K HA -0.170 4.153 4.320 0.004 0.000 0.205 185 K C 1.064 177.668 176.600 0.006 0.000 1.049 185 K CA 0.961 57.233 56.287 -0.024 0.000 0.936 185 K CB 0.165 32.611 32.500 -0.090 0.000 0.722 185 K HN 0.273 nan 8.250 nan 0.000 0.446 186 Q N 0.000 119.834 119.800 0.056 0.000 2.315 186 Q HA 0.000 4.343 4.340 0.004 0.000 0.214 186 Q CA 0.000 55.875 55.803 0.121 0.000 1.022 186 Q CB 0.000 28.882 28.738 0.240 0.000 1.108 186 Q HN 0.000 nan 8.270 nan 0.000 0.481