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 1vyj_1_G DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYScVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI ScAKDGVKFS ASGELGNGNI KLSQTSNVDK EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIEDEEG 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 F N 1.983 121.855 119.950 -0.130 0.000 2.434 2 F HA 0.762 5.289 4.527 0.000 0.000 0.355 2 F C -1.177 174.475 175.800 -0.246 0.000 1.115 2 F CA -0.902 56.973 58.000 -0.208 0.000 1.010 2 F CB 1.070 39.965 39.000 -0.175 0.000 1.234 2 F HN 0.459 nan 8.300 nan 0.000 0.439 3 E N 5.004 124.410 120.200 -1.323 0.000 2.502 3 E HA 0.614 4.964 4.350 0.000 0.000 0.261 3 E C -1.582 174.441 176.600 -0.961 0.000 0.974 3 E CA -0.495 55.307 56.400 -0.996 0.000 0.795 3 E CB 1.077 30.487 29.700 -0.484 0.000 1.385 3 E HN 0.720 nan 8.360 nan 0.000 0.400 4 A N 4.078 126.241 122.820 -1.096 0.000 2.306 4 A HA 0.677 4.997 4.320 0.000 0.000 0.314 4 A C -0.429 177.002 177.584 -0.255 0.000 1.164 4 A CA -0.618 50.975 52.037 -0.740 0.000 0.822 4 A CB 0.999 19.307 19.000 -1.153 0.000 1.130 4 A HN 0.620 nan 8.150 nan 0.000 0.496 5 R N 1.698 122.204 120.500 0.009 0.000 2.534 5 R HA 0.676 5.016 4.340 0.000 0.000 0.301 5 R C -2.148 174.338 176.300 0.310 0.000 0.961 5 R CA -0.573 55.602 56.100 0.125 0.000 0.871 5 R CB 1.195 31.535 30.300 0.067 0.000 1.170 5 R HN 0.639 nan 8.270 nan 0.000 0.446 6 L N 5.130 126.518 121.223 0.275 0.000 2.409 6 L HA 0.331 4.671 4.340 0.000 0.000 0.272 6 L C -0.162 176.783 176.870 0.125 0.000 0.980 6 L CA -0.354 54.631 54.840 0.241 0.000 0.826 6 L CB 2.311 44.527 42.059 0.262 0.000 1.268 6 L HN 0.603 nan 8.230 nan 0.000 0.407 7 V N 2.057 122.017 119.914 0.077 0.000 2.500 7 V HA 0.051 4.171 4.120 0.000 0.000 0.243 7 V C 0.995 177.108 176.094 0.031 0.000 1.039 7 V CA 0.821 63.153 62.300 0.054 0.000 1.053 7 V CB -0.295 31.553 31.823 0.042 0.000 0.695 7 V HN 0.714 nan 8.190 nan 0.000 0.463 8 Q N 0.996 120.804 119.800 0.013 0.000 2.837 8 Q HA 0.178 4.518 4.340 0.000 0.000 0.235 8 Q C 1.455 177.453 176.000 -0.003 0.000 1.348 8 Q CA 0.363 56.164 55.803 -0.004 0.000 0.990 8 Q CB 0.630 29.357 28.738 -0.020 0.000 1.570 8 Q HN 0.568 nan 8.270 nan 0.000 0.575 9 G N 1.094 109.894 108.800 0.001 0.000 2.470 9 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 9 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 9 G C 1.516 176.393 174.900 -0.038 0.000 1.121 9 G CA 1.033 46.126 45.100 -0.012 0.000 0.766 9 G HN 0.599 nan 8.290 nan 0.000 0.553 10 S N 0.661 116.338 115.700 -0.039 0.000 2.399 10 S HA -0.258 4.212 4.470 0.000 0.000 0.235 10 S C 2.295 176.884 174.600 -0.018 0.000 1.063 10 S CA 1.614 59.793 58.200 -0.034 0.000 1.070 10 S CB -0.395 62.790 63.200 -0.025 0.000 0.904 10 S HN 0.390 nan 8.310 nan 0.000 0.456 11 I N 0.276 120.838 120.570 -0.012 0.000 2.163 11 I HA -0.109 4.061 4.170 0.000 0.000 0.240 11 I C 2.544 178.675 176.117 0.024 0.000 1.081 11 I CA 1.176 62.471 61.300 -0.007 0.000 1.353 11 I CB -0.376 37.602 38.000 -0.036 0.000 1.054 11 I HN 0.310 nan 8.210 nan 0.000 0.407 12 L N 0.959 122.209 121.223 0.046 0.000 2.012 12 L HA -0.246 4.094 4.340 0.000 0.000 0.210 12 L C 2.386 179.304 176.870 0.080 0.000 1.073 12 L CA 1.905 56.807 54.840 0.104 0.000 0.748 12 L CB -0.717 41.425 42.059 0.138 0.000 0.891 12 L HN 0.089 nan 8.230 nan 0.000 0.431 13 K N -0.531 119.883 120.400 0.022 0.000 2.015 13 K HA -0.264 4.056 4.320 0.000 0.000 0.216 13 K C 2.046 178.661 176.600 0.026 0.000 1.052 13 K CA 2.326 58.614 56.287 0.001 0.000 0.937 13 K CB -0.219 32.254 32.500 -0.046 0.000 0.719 13 K HN 0.303 nan 8.250 nan 0.000 0.446 14 K N 0.309 120.720 120.400 0.019 0.000 2.148 14 K HA -0.091 4.229 4.320 0.000 0.000 0.204 14 K C 2.041 178.666 176.600 0.041 0.000 1.050 14 K CA 0.998 57.297 56.287 0.020 0.000 0.942 14 K CB -0.038 32.467 32.500 0.008 0.000 0.724 14 K HN -0.038 nan 8.250 nan 0.000 0.446 15 V N 1.437 121.387 119.914 0.061 0.000 2.295 15 V HA -0.229 3.891 4.120 0.000 0.000 0.246 15 V C 2.077 178.241 176.094 0.117 0.000 1.049 15 V CA 1.598 63.948 62.300 0.083 0.000 1.024 15 V CB -0.281 31.611 31.823 0.116 0.000 0.648 15 V HN 0.212 nan 8.190 nan 0.000 0.447 16 L N -0.556 120.750 121.223 0.140 0.000 2.291 16 L HA -0.072 4.268 4.340 0.000 0.000 0.214 16 L C 2.342 179.283 176.870 0.119 0.000 1.120 16 L CA 1.216 56.151 54.840 0.159 0.000 0.799 16 L CB -0.416 41.740 42.059 0.163 0.000 0.925 16 L HN 0.240 nan 8.230 nan 0.000 0.446 17 E N -0.431 119.821 120.200 0.087 0.000 2.347 17 E HA -0.031 4.319 4.350 0.000 0.000 0.196 17 E C 2.001 178.660 176.600 0.097 0.000 1.008 17 E CA 0.864 57.308 56.400 0.074 0.000 0.852 17 E CB -0.025 29.701 29.700 0.043 0.000 0.783 17 E HN 0.391 nan 8.360 nan 0.000 0.505 18 A N -0.756 122.131 122.820 0.112 0.000 2.238 18 A HA 0.175 4.495 4.320 0.000 0.000 0.210 18 A C 1.676 179.402 177.584 0.237 0.000 1.179 18 A CA 0.124 52.255 52.037 0.157 0.000 0.827 18 A CB 0.082 19.163 19.000 0.135 0.000 0.856 18 A HN 0.221 nan 8.150 nan 0.000 0.488 19 L N -1.097 120.237 121.223 0.185 0.000 2.547 19 L HA 0.050 4.390 4.340 0.000 0.000 0.218 19 L C 2.304 179.269 176.870 0.159 0.000 1.048 19 L CA 0.975 55.925 54.840 0.183 0.000 0.859 19 L CB -0.199 41.941 42.059 0.135 0.000 1.128 19 L HN 0.421 nan 8.230 nan 0.000 0.483 20 K N -0.180 120.307 120.400 0.146 0.000 2.148 20 K HA -0.121 4.199 4.320 0.000 0.000 0.204 20 K C 1.284 177.953 176.600 0.115 0.000 1.050 20 K CA 1.594 57.954 56.287 0.122 0.000 0.942 20 K CB -0.181 32.384 32.500 0.109 0.000 0.724 20 K HN 0.062 nan 8.250 nan 0.000 0.446 21 D N 0.621 121.117 120.400 0.160 0.000 2.149 21 D HA -0.088 4.552 4.640 0.000 0.000 0.201 21 D C 1.833 178.166 176.300 0.055 0.000 0.972 21 D CA 0.816 54.952 54.000 0.227 0.000 0.835 21 D CB -0.036 40.992 40.800 0.381 0.000 0.966 21 D HN 0.178 nan 8.370 nan 0.000 0.476 22 L N 0.623 121.807 121.223 -0.065 0.000 2.068 22 L HA 0.101 4.441 4.340 0.000 0.000 0.204 22 L C 0.881 177.660 176.870 -0.153 0.000 1.076 22 L CA 0.991 55.612 54.840 -0.365 0.000 0.753 22 L CB 0.051 42.072 42.059 -0.064 0.000 0.910 22 L HN -0.019 nan 8.230 nan 0.000 0.439 23 I N -3.443 117.123 120.570 -0.007 0.000 2.785 23 I HA 0.346 4.516 4.170 0.000 0.000 0.302 23 I C -0.257 175.889 176.117 0.049 0.000 1.069 23 I CA -0.641 60.673 61.300 0.024 0.000 1.045 23 I CB 1.936 39.964 38.000 0.047 0.000 1.236 23 I HN 0.139 nan 8.210 nan 0.000 0.429 24 N N 2.589 121.320 118.700 0.051 0.000 2.460 24 N HA 0.171 4.911 4.740 0.000 0.000 0.193 24 N C -0.415 175.142 175.510 0.079 0.000 1.080 24 N CA -0.157 52.930 53.050 0.062 0.000 0.869 24 N CB 0.946 39.461 38.487 0.047 0.000 1.201 24 N HN 0.670 nan 8.380 nan 0.000 0.457 25 E N 0.424 120.670 120.200 0.077 0.000 2.266 25 E HA 0.765 5.115 4.350 0.000 0.000 0.268 25 E C -1.284 175.369 176.600 0.089 0.000 0.879 25 E CA -0.780 55.674 56.400 0.091 0.000 0.762 25 E CB 2.704 32.447 29.700 0.072 0.000 1.199 25 E HN 0.290 nan 8.360 nan 0.000 0.422 26 A N 1.081 123.977 122.820 0.126 0.000 2.599 26 A HA 0.577 4.897 4.320 0.000 0.000 0.290 26 A C -1.501 176.166 177.584 0.138 0.000 1.101 26 A CA -0.693 51.390 52.037 0.076 0.000 0.674 26 A CB 1.429 20.420 19.000 -0.016 0.000 1.277 26 A HN 0.699 nan 8.150 nan 0.000 0.419 27 C N 0.777 120.104 119.300 0.045 0.000 2.273 27 C HA 0.695 5.155 4.460 0.000 0.000 0.328 27 C C -1.096 173.920 174.990 0.043 0.000 1.275 27 C CA -0.513 58.558 59.018 0.088 0.000 1.704 27 C CB -1.207 26.553 27.740 0.034 0.000 2.326 27 C HN 0.576 nan 8.230 nan 0.000 0.517 28 W N 5.341 126.617 121.300 -0.040 0.000 2.367 28 W HA 0.295 4.955 4.660 0.000 0.000 0.329 28 W C 0.183 176.649 176.519 -0.089 0.000 1.066 28 W CA -0.294 57.017 57.345 -0.057 0.000 1.435 28 W CB 0.317 29.738 29.460 -0.065 0.000 1.296 28 W HN 0.595 nan 8.180 nan 0.000 0.401 29 D N 4.592 125.015 120.400 0.038 0.000 2.344 29 D HA 0.153 4.793 4.640 0.000 0.000 0.253 29 D C 0.203 176.497 176.300 -0.010 0.000 1.255 29 D CA 0.335 54.336 54.000 0.002 0.000 0.894 29 D CB 0.960 41.746 40.800 -0.023 0.000 1.067 29 D HN 0.176 nan 8.370 nan 0.000 0.492 30 I N 1.956 122.485 120.570 -0.068 0.000 2.377 30 I HA 0.209 4.379 4.170 0.000 0.000 0.293 30 I C 0.646 176.742 176.117 -0.035 0.000 0.987 30 I CA -0.345 60.871 61.300 -0.139 0.000 1.185 30 I CB 1.584 39.274 38.000 -0.516 0.000 1.341 30 I HN 0.280 nan 8.210 nan 0.000 0.455 31 S N 2.858 118.606 115.700 0.079 0.000 2.656 31 S HA 0.289 4.759 4.470 0.000 0.000 0.273 31 S C 0.431 175.172 174.600 0.236 0.000 1.168 31 S CA -0.571 57.701 58.200 0.119 0.000 0.817 31 S CB 1.658 64.897 63.200 0.066 0.000 1.146 31 S HN 0.453 nan 8.310 nan 0.000 0.475 32 S N 0.917 116.726 115.700 0.181 0.000 2.420 32 S HA -0.102 4.368 4.470 0.000 0.000 0.237 32 S C 1.896 176.516 174.600 0.034 0.000 1.023 32 S CA 1.859 60.165 58.200 0.178 0.000 0.991 32 S CB -0.652 62.611 63.200 0.105 0.000 0.792 32 S HN 0.969 nan 8.310 nan 0.000 0.488 33 S N -0.362 115.340 115.700 0.003 0.000 2.524 33 S HA 0.487 4.957 4.470 0.000 0.000 0.216 33 S C 0.935 175.453 174.600 -0.138 0.000 0.987 33 S CA 0.633 58.791 58.200 -0.070 0.000 0.909 33 S CB 0.335 63.520 63.200 -0.025 0.000 0.781 33 S HN 0.686 nan 8.310 nan 0.000 0.521 34 G N 0.137 108.894 108.800 -0.071 0.000 2.247 34 G HA2 0.158 4.118 3.960 0.000 0.000 0.229 34 G HA3 0.158 4.118 3.960 0.000 0.000 0.229 34 G C -1.432 173.596 174.900 0.214 0.000 1.345 34 G CA -0.365 44.725 45.100 -0.017 0.000 1.100 34 G HN 0.619 nan 8.290 nan 0.000 0.473 35 V N 2.363 122.428 119.914 0.252 0.000 2.394 35 V HA 0.604 4.724 4.120 0.000 0.000 0.282 35 V C -0.282 175.849 176.094 0.062 0.000 1.031 35 V CA -0.743 61.685 62.300 0.213 0.000 0.881 35 V CB 1.319 33.369 31.823 0.379 0.000 0.982 35 V HN 0.597 nan 8.190 nan 0.000 0.451 36 N N 4.334 123.034 118.700 -0.000 0.000 2.249 36 N HA 0.685 5.425 4.740 0.000 0.000 0.296 36 N C -1.493 173.914 175.510 -0.172 0.000 1.051 36 N CA -0.465 52.535 53.050 -0.082 0.000 0.815 36 N CB 3.092 41.550 38.487 -0.049 0.000 1.487 36 N HN 0.573 nan 8.380 nan 0.000 0.475 37 L N 1.460 122.539 121.223 -0.240 0.000 2.505 37 L HA 0.352 4.692 4.340 0.000 0.000 0.266 37 L C -1.475 175.258 176.870 -0.229 0.000 0.954 37 L CA -0.355 54.287 54.840 -0.330 0.000 0.852 37 L CB 2.062 43.743 42.059 -0.630 0.000 1.282 37 L HN 0.485 nan 8.230 nan 0.000 0.403 38 Q N 3.833 123.527 119.800 -0.177 0.000 2.290 38 Q HA 0.611 4.951 4.340 0.000 0.000 0.269 38 Q C -1.891 174.038 176.000 -0.118 0.000 1.016 38 Q CA -0.273 55.449 55.803 -0.134 0.000 0.754 38 Q CB 2.184 30.855 28.738 -0.113 0.000 1.247 38 Q HN 0.705 nan 8.270 nan 0.000 0.451 39 S N 3.268 118.907 115.700 -0.101 0.000 2.579 39 S HA 0.648 5.118 4.470 0.000 0.000 0.272 39 S C -0.851 173.715 174.600 -0.058 0.000 1.141 39 S CA -0.612 57.542 58.200 -0.076 0.000 0.843 39 S CB 1.467 64.638 63.200 -0.049 0.000 1.122 39 S HN 0.676 nan 8.310 nan 0.000 0.468 40 M N 2.443 121.994 119.600 -0.082 0.000 2.573 40 M HA 0.377 4.857 4.480 0.000 0.000 0.309 40 M C 0.130 176.443 176.300 0.022 0.000 1.202 40 M CA -0.862 54.397 55.300 -0.068 0.000 0.975 40 M CB 0.697 33.140 32.600 -0.261 0.000 1.600 40 M HN 0.753 nan 8.290 nan 0.000 0.479 41 D N 0.403 120.858 120.400 0.092 0.000 2.384 41 D HA 0.094 4.734 4.640 0.000 0.000 0.244 41 D C 0.322 176.737 176.300 0.191 0.000 1.251 41 D CA -0.229 53.842 54.000 0.119 0.000 0.961 41 D CB 0.815 41.699 40.800 0.141 0.000 1.116 41 D HN 0.524 nan 8.370 nan 0.000 0.484 42 S N -0.470 115.316 115.700 0.143 0.000 2.392 42 S HA -0.197 4.273 4.470 0.000 0.000 0.232 42 S C 1.768 176.472 174.600 0.173 0.000 1.041 42 S CA 1.832 60.118 58.200 0.144 0.000 1.026 42 S CB -0.343 62.899 63.200 0.070 0.000 0.845 42 S HN 0.677 nan 8.310 nan 0.000 0.465 43 S N -0.598 115.225 115.700 0.204 0.000 2.556 43 S HA 0.170 4.640 4.470 0.000 0.000 0.216 43 S C 0.291 175.027 174.600 0.227 0.000 0.970 43 S CA -0.189 58.115 58.200 0.174 0.000 0.912 43 S CB -0.558 62.784 63.200 0.237 0.000 0.790 43 S HN 0.645 nan 8.310 nan 0.000 0.504 44 H N -0.706 118.406 119.070 0.069 0.000 2.820 44 H HA -0.114 4.442 4.556 0.000 0.000 0.295 44 H C 0.180 175.520 175.328 0.020 0.000 1.187 44 H CA 0.464 56.537 56.048 0.041 0.000 1.144 44 H CB -1.534 28.245 29.762 0.029 0.000 1.354 44 H HN 0.386 nan 8.280 nan 0.000 0.395 45 V N -0.302 119.667 119.914 0.093 0.000 3.621 45 V HA 0.028 4.148 4.120 0.000 0.000 0.263 45 V C 0.903 176.940 176.094 -0.095 0.000 1.272 45 V CA 1.237 63.498 62.300 -0.065 0.000 1.080 45 V CB 1.080 32.718 31.823 -0.308 0.000 0.816 45 V HN 0.484 nan 8.190 nan 0.000 0.451 46 S N 0.131 115.840 115.700 0.016 0.000 2.548 46 S HA 0.792 5.262 4.470 0.000 0.000 0.286 46 S C -1.143 173.544 174.600 0.145 0.000 1.098 46 S CA -0.575 57.722 58.200 0.162 0.000 0.930 46 S CB 2.693 66.128 63.200 0.391 0.000 1.070 46 S HN 0.175 nan 8.310 nan 0.000 0.480 47 L N 2.237 123.551 121.223 0.151 0.000 2.341 47 L HA 0.953 5.293 4.340 0.000 0.000 0.267 47 L C -1.300 175.645 176.870 0.125 0.000 1.009 47 L CA -0.865 54.018 54.840 0.072 0.000 0.819 47 L CB 1.979 44.009 42.059 -0.047 0.000 1.323 47 L HN 0.771 nan 8.230 nan 0.000 0.425 48 V N 3.664 123.605 119.914 0.044 0.000 2.789 48 V HA 0.535 4.655 4.120 0.000 0.000 0.311 48 V C -1.354 174.694 176.094 -0.077 0.000 1.073 48 V CA -0.232 62.046 62.300 -0.038 0.000 0.921 48 V CB 1.951 33.725 31.823 -0.080 0.000 1.009 48 V HN 0.944 nan 8.190 nan 0.000 0.426 49 Q N 4.851 124.600 119.800 -0.084 0.000 2.347 49 Q HA 0.613 4.953 4.340 0.000 0.000 0.271 49 Q C -2.303 173.631 176.000 -0.110 0.000 1.064 49 Q CA -0.739 55.018 55.803 -0.076 0.000 0.800 49 Q CB 2.368 31.122 28.738 0.025 0.000 1.304 49 Q HN 0.809 nan 8.270 nan 0.000 0.438 50 L N 2.174 123.304 121.223 -0.155 0.000 2.381 50 L HA 0.703 5.043 4.340 0.000 0.000 0.268 50 L C -1.536 175.224 176.870 -0.184 0.000 0.997 50 L CA 0.113 54.844 54.840 -0.183 0.000 0.818 50 L CB 2.640 44.536 42.059 -0.271 0.000 1.310 50 L HN 0.661 nan 8.230 nan 0.000 0.416 51 T N 5.931 120.337 114.554 -0.246 0.000 3.011 51 T HA 0.577 4.927 4.350 0.000 0.000 0.303 51 T C -0.999 173.543 174.700 -0.263 0.000 0.997 51 T CA -0.273 61.648 62.100 -0.298 0.000 1.007 51 T CB 0.916 69.433 68.868 -0.585 0.000 1.017 51 T HN 0.470 nan 8.240 nan 0.000 0.443 52 L N 3.217 124.387 121.223 -0.088 0.000 2.406 52 L HA 0.566 4.906 4.340 0.000 0.000 0.272 52 L C 0.197 177.113 176.870 0.077 0.000 0.980 52 L CA -0.880 53.957 54.840 -0.004 0.000 0.831 52 L CB 2.086 44.227 42.059 0.137 0.000 1.253 52 L HN 0.345 nan 8.230 nan 0.000 0.406 53 R N 0.561 121.063 120.500 0.003 0.000 2.410 53 R HA 0.186 4.526 4.340 0.000 0.000 0.288 53 R C 1.306 177.635 176.300 0.048 0.000 1.051 53 R CA 0.023 56.118 56.100 -0.008 0.000 1.021 53 R CB 1.594 31.869 30.300 -0.043 0.000 1.032 53 R HN 0.805 nan 8.270 nan 0.000 0.481 54 S N 1.686 117.296 115.700 -0.151 0.000 2.383 54 S HA -0.209 4.261 4.470 0.000 0.000 0.229 54 S C 1.285 175.890 174.600 0.007 0.000 1.030 54 S CA 1.311 59.287 58.200 -0.373 0.000 1.002 54 S CB -0.169 62.425 63.200 -1.010 0.000 0.829 54 S HN 0.636 nan 8.310 nan 0.000 0.467 55 E N 1.896 122.083 120.200 -0.021 0.000 2.169 55 E HA -0.105 4.245 4.350 0.000 0.000 0.202 55 E C 2.129 178.766 176.600 0.062 0.000 1.016 55 E CA 1.384 57.800 56.400 0.025 0.000 0.817 55 E CB -1.045 28.653 29.700 -0.003 0.000 0.736 55 E HN 0.728 nan 8.360 nan 0.000 0.462 56 G N -0.800 108.023 108.800 0.038 0.000 2.534 56 G HA2 -0.082 3.878 3.960 0.000 0.000 0.217 56 G HA3 -0.082 3.878 3.960 0.000 0.000 0.217 56 G C 0.120 174.951 174.900 -0.115 0.000 1.128 56 G CA -0.022 45.030 45.100 -0.080 0.000 0.784 56 G HN 0.045 nan 8.290 nan 0.000 0.542 57 F N -0.050 119.949 119.950 0.081 0.000 2.378 57 F HA 0.373 4.900 4.527 -0.000 0.000 0.325 57 F C 1.041 176.894 175.800 0.089 0.000 1.097 57 F CA -0.884 57.189 58.000 0.121 0.000 1.079 57 F CB 1.262 40.406 39.000 0.241 0.000 1.240 57 F HN -0.109 nan 8.300 nan 0.000 0.519 58 D N -0.552 120.010 120.400 0.269 0.000 2.317 58 D HA 0.044 4.684 4.640 0.000 0.000 0.211 58 D C -0.144 176.247 176.300 0.151 0.000 0.966 58 D CA 1.190 55.287 54.000 0.162 0.000 0.876 58 D CB 0.238 41.106 40.800 0.113 0.000 0.927 58 D HN 0.326 nan 8.370 nan 0.000 0.519 59 T N -0.762 113.904 114.554 0.187 0.000 3.105 59 T HA 0.360 4.710 4.350 0.000 0.000 0.321 59 T C -1.888 172.880 174.700 0.114 0.000 1.135 59 T CA -0.555 61.607 62.100 0.104 0.000 1.053 59 T CB 1.467 70.355 68.868 0.033 0.000 1.133 59 T HN -0.067 nan 8.240 nan 0.000 0.463 60 Y N 2.215 122.479 120.300 -0.060 0.000 2.390 60 Y HA 0.621 5.171 4.550 -0.000 0.000 0.324 60 Y C -0.841 175.009 175.900 -0.083 0.000 1.151 60 Y CA -0.807 57.220 58.100 -0.122 0.000 1.053 60 Y CB 1.319 39.749 38.460 -0.050 0.000 1.277 60 Y HN 0.626 nan 8.280 nan 0.000 0.432 61 R N 4.834 125.220 120.500 -0.190 0.000 2.538 61 R HA 0.720 5.060 4.340 0.000 0.000 0.292 61 R C -2.125 174.123 176.300 -0.087 0.000 1.008 61 R CA -0.481 55.586 56.100 -0.056 0.000 0.896 61 R CB 1.522 31.755 30.300 -0.111 0.000 1.187 61 R HN 0.738 nan 8.270 nan 0.000 0.440 62 C N 5.479 124.839 119.300 0.100 0.000 2.978 62 C HA 0.345 4.805 4.460 0.000 0.000 0.274 62 C C 0.313 175.369 174.990 0.111 0.000 1.087 62 C CA -0.690 58.419 59.018 0.151 0.000 1.453 62 C CB 0.082 28.004 27.740 0.302 0.000 1.838 62 C HN 0.966 nan 8.230 nan 0.000 0.470 63 D N 1.757 122.198 120.400 0.069 0.000 2.218 63 D HA -0.042 4.598 4.640 0.000 0.000 0.204 63 D C 0.983 177.314 176.300 0.051 0.000 0.976 63 D CA 1.275 55.304 54.000 0.049 0.000 0.853 63 D CB 0.167 40.984 40.800 0.029 0.000 0.939 63 D HN 0.711 nan 8.370 nan 0.000 0.481 64 R N 0.103 120.639 120.500 0.059 0.000 2.522 64 R HA 0.133 4.473 4.340 0.000 0.000 0.273 64 R C -1.291 175.034 176.300 0.041 0.000 1.133 64 R CA -0.539 55.586 56.100 0.043 0.000 0.969 64 R CB 0.760 31.078 30.300 0.031 0.000 1.235 64 R HN -0.147 nan 8.270 nan 0.000 0.433 65 N N 4.344 123.063 118.700 0.033 0.000 2.047 65 N HA -0.136 4.604 4.740 0.000 0.000 0.292 65 N C -0.625 174.883 175.510 -0.004 0.000 1.356 65 N CA 0.639 53.697 53.050 0.015 0.000 0.836 65 N CB 0.306 38.802 38.487 0.015 0.000 1.113 65 N HN 0.248 nan 8.380 nan 0.000 0.495 66 L N 1.652 122.853 121.223 -0.037 0.000 2.331 66 L HA 0.610 4.950 4.340 0.000 0.000 0.275 66 L C 0.274 177.118 176.870 -0.043 0.000 1.022 66 L CA -0.763 54.048 54.840 -0.049 0.000 0.812 66 L CB 1.646 43.646 42.059 -0.098 0.000 1.257 66 L HN 0.432 nan 8.230 nan 0.000 0.435 67 A N 3.680 126.489 122.820 -0.018 0.000 2.664 67 A HA 0.632 4.952 4.320 0.000 0.000 0.338 67 A C -0.405 177.192 177.584 0.022 0.000 1.280 67 A CA -0.421 51.618 52.037 0.003 0.000 0.809 67 A CB 0.160 19.164 19.000 0.007 0.000 1.114 67 A HN 0.710 nan 8.150 nan 0.000 0.479 68 M N 1.946 121.571 119.600 0.041 0.000 2.162 68 M HA 0.349 4.829 4.480 0.000 0.000 0.356 68 M C 0.840 177.211 176.300 0.119 0.000 1.303 68 M CA 0.295 55.625 55.300 0.050 0.000 1.116 68 M CB 1.290 33.887 32.600 -0.005 0.000 1.632 68 M HN 0.660 nan 8.290 nan 0.000 0.469 69 G N 3.538 112.384 108.800 0.075 0.000 2.350 69 G HA2 0.531 4.491 3.960 0.000 0.000 0.306 69 G HA3 0.531 4.491 3.960 0.000 0.000 0.306 69 G C -0.947 174.003 174.900 0.084 0.000 1.094 69 G CA -0.370 44.786 45.100 0.093 0.000 0.953 69 G HN 0.551 nan 8.290 nan 0.000 0.420 70 V N 3.728 123.734 119.914 0.153 0.000 2.540 70 V HA 0.304 4.424 4.120 0.000 0.000 0.302 70 V C -0.170 176.004 176.094 0.132 0.000 1.035 70 V CA -1.344 61.021 62.300 0.108 0.000 0.873 70 V CB 1.906 33.794 31.823 0.108 0.000 0.992 70 V HN 0.776 nan 8.190 nan 0.000 0.428 71 N N 4.223 122.968 118.700 0.076 0.000 2.411 71 N HA 0.233 4.973 4.740 0.000 0.000 0.259 71 N C 0.691 176.255 175.510 0.090 0.000 1.103 71 N CA -0.085 53.012 53.050 0.078 0.000 0.954 71 N CB 1.429 39.945 38.487 0.048 0.000 1.085 71 N HN 0.656 nan 8.380 nan 0.000 0.485 72 L N 2.630 123.928 121.223 0.124 0.000 2.156 72 L HA -0.093 4.247 4.340 0.000 0.000 0.208 72 L C 2.084 179.013 176.870 0.098 0.000 1.095 72 L CA 0.949 55.876 54.840 0.146 0.000 0.770 72 L CB -0.357 41.810 42.059 0.180 0.000 0.914 72 L HN 0.529 nan 8.230 nan 0.000 0.439 73 T N -1.340 113.259 114.554 0.075 0.000 2.708 73 T HA -0.154 4.196 4.350 0.000 0.000 0.266 73 T C 2.100 176.823 174.700 0.039 0.000 1.037 73 T CA 1.643 63.777 62.100 0.056 0.000 1.146 73 T CB -0.250 68.647 68.868 0.048 0.000 0.865 73 T HN 0.253 nan 8.240 nan 0.000 0.435 74 S N 1.288 117.008 115.700 0.032 0.000 2.368 74 S HA 0.023 4.493 4.470 0.000 0.000 0.224 74 S C 2.033 176.632 174.600 -0.002 0.000 1.029 74 S CA 1.029 59.237 58.200 0.013 0.000 0.988 74 S CB -0.414 62.792 63.200 0.009 0.000 0.838 74 S HN 0.428 nan 8.310 nan 0.000 0.462 75 M N 1.362 120.965 119.600 0.004 0.000 2.175 75 M HA -0.095 4.385 4.480 0.000 0.000 0.264 75 M C 2.299 178.603 176.300 0.007 0.000 1.063 75 M CA 1.347 56.638 55.300 -0.015 0.000 1.119 75 M CB -0.280 32.298 32.600 -0.038 0.000 1.377 75 M HN 0.366 nan 8.290 nan 0.000 0.415 76 S N 0.702 116.423 115.700 0.034 0.000 2.359 76 S HA -0.220 4.250 4.470 0.000 0.000 0.223 76 S C 1.790 176.390 174.600 -0.001 0.000 1.039 76 S CA 1.869 60.088 58.200 0.032 0.000 1.042 76 S CB -0.250 62.981 63.200 0.051 0.000 0.915 76 S HN 0.567 nan 8.310 nan 0.000 0.439 77 K N 0.292 120.687 120.400 -0.008 0.000 2.044 77 K HA -0.091 4.229 4.320 0.000 0.000 0.210 77 K C 2.106 178.658 176.600 -0.081 0.000 1.049 77 K CA 1.885 58.154 56.287 -0.030 0.000 0.927 77 K CB -0.437 32.051 32.500 -0.021 0.000 0.713 77 K HN 0.471 nan 8.250 nan 0.000 0.443 78 I N 1.053 121.558 120.570 -0.108 0.000 2.202 78 I HA -0.275 3.895 4.170 0.000 0.000 0.242 78 I C 2.113 178.173 176.117 -0.095 0.000 1.091 78 I CA 1.191 62.353 61.300 -0.230 0.000 1.368 78 I CB -0.216 37.656 38.000 -0.214 0.000 1.058 78 I HN 0.098 nan 8.210 nan 0.000 0.410 79 L N 0.327 121.547 121.223 -0.005 0.000 2.275 79 L HA -0.153 4.187 4.340 0.000 0.000 0.215 79 L C 2.243 179.043 176.870 -0.116 0.000 1.119 79 L CA 1.024 55.848 54.840 -0.027 0.000 0.790 79 L CB -0.494 41.562 42.059 -0.005 0.000 0.919 79 L HN 0.154 nan 8.230 nan 0.000 0.443 80 K N -0.764 119.592 120.400 -0.073 0.000 2.442 80 K HA -0.074 4.246 4.320 0.000 0.000 0.198 80 K C 1.724 178.283 176.600 -0.068 0.000 1.042 80 K CA 0.629 56.877 56.287 -0.065 0.000 0.958 80 K CB -0.134 32.346 32.500 -0.034 0.000 0.766 80 K HN 0.393 nan 8.250 nan 0.000 0.474 81 C N 0.563 119.820 119.300 -0.072 0.000 2.618 81 C HA 0.265 4.725 4.460 0.000 0.000 0.264 81 C C 1.082 176.073 174.990 0.002 0.000 1.334 81 C CA -0.766 58.264 59.018 0.020 0.000 1.731 81 C CB -0.799 26.974 27.740 0.055 0.000 1.852 81 C HN 0.296 nan 8.230 nan 0.000 0.566 82 A N 0.699 123.312 122.820 -0.344 0.000 2.301 82 A HA 0.638 4.958 4.320 0.000 0.000 0.312 82 A C 0.563 177.968 177.584 -0.298 0.000 1.182 82 A CA 0.116 51.771 52.037 -0.637 0.000 0.826 82 A CB 0.257 18.385 19.000 -1.453 0.000 1.134 82 A HN 0.431 nan 8.150 nan 0.000 0.501 83 G N 0.380 109.072 108.800 -0.180 0.000 2.599 83 G HA2 0.278 4.238 3.960 0.000 0.000 0.264 83 G HA3 0.278 4.238 3.960 0.000 0.000 0.264 83 G C 0.513 175.345 174.900 -0.113 0.000 1.200 83 G CA -0.488 44.550 45.100 -0.103 0.000 0.896 83 G HN 0.729 nan 8.290 nan 0.000 0.536 84 N N -0.060 118.597 118.700 -0.071 0.000 2.289 84 N HA -0.094 4.646 4.740 0.000 0.000 0.184 84 N C 1.480 176.963 175.510 -0.045 0.000 1.016 84 N CA 0.868 53.883 53.050 -0.058 0.000 0.872 84 N CB 0.256 38.721 38.487 -0.037 0.000 0.973 84 N HN 0.519 nan 8.380 nan 0.000 0.433 85 E N 0.708 120.887 120.200 -0.034 0.000 2.479 85 E HA 0.050 4.400 4.350 0.000 0.000 0.193 85 E C -0.429 176.163 176.600 -0.013 0.000 1.049 85 E CA 0.008 56.397 56.400 -0.018 0.000 0.870 85 E CB -0.071 29.625 29.700 -0.008 0.000 0.944 85 E HN 0.230 nan 8.360 nan 0.000 0.492 86 D N 1.238 121.618 120.400 -0.034 0.000 2.450 86 D HA 0.050 4.690 4.640 0.000 0.000 0.247 86 D C 0.391 176.700 176.300 0.016 0.000 1.162 86 D CA 0.180 54.173 54.000 -0.012 0.000 0.879 86 D CB 0.680 41.441 40.800 -0.065 0.000 1.163 86 D HN 0.017 nan 8.370 nan 0.000 0.472 87 I N 3.165 123.769 120.570 0.057 0.000 2.598 87 I HA 0.033 4.203 4.170 0.000 0.000 0.284 87 I C 0.648 176.851 176.117 0.143 0.000 1.140 87 I CA 0.273 61.623 61.300 0.083 0.000 1.420 87 I CB 0.265 38.311 38.000 0.076 0.000 1.387 87 I HN 0.112 nan 8.210 nan 0.000 0.553 88 I N 5.698 126.367 120.570 0.166 0.000 2.493 88 I HA 0.373 4.543 4.170 0.000 0.000 0.298 88 I C -0.255 175.991 176.117 0.215 0.000 0.998 88 I CA -0.348 61.118 61.300 0.277 0.000 1.137 88 I CB 1.894 40.047 38.000 0.256 0.000 1.310 88 I HN 0.480 nan 8.210 nan 0.000 0.445 89 T N 6.610 121.270 114.554 0.176 0.000 2.881 89 T HA 0.495 4.845 4.350 0.000 0.000 0.291 89 T C -0.309 174.386 174.700 -0.010 0.000 0.990 89 T CA -0.504 61.628 62.100 0.053 0.000 0.976 89 T CB 1.052 69.920 68.868 -0.000 0.000 0.970 89 T HN 0.254 nan 8.240 nan 0.000 0.438 90 L N 3.335 124.518 121.223 -0.068 0.000 2.350 90 L HA 0.703 5.043 4.340 0.000 0.000 0.275 90 L C 0.393 177.094 176.870 -0.282 0.000 1.099 90 L CA -0.698 54.083 54.840 -0.099 0.000 0.808 90 L CB 0.989 43.070 42.059 0.037 0.000 1.149 90 L HN 0.436 nan 8.230 nan 0.000 0.442 91 R N 2.424 122.827 120.500 -0.162 0.000 2.522 91 R HA 0.731 5.071 4.340 0.000 0.000 0.283 91 R C -1.776 174.499 176.300 -0.041 0.000 1.074 91 R CA -0.289 55.695 56.100 -0.193 0.000 0.925 91 R CB 1.966 32.170 30.300 -0.161 0.000 1.205 91 R HN 0.756 nan 8.270 nan 0.000 0.436 92 A N 3.858 126.695 122.820 0.029 0.000 2.456 92 A HA 0.399 4.719 4.320 0.000 0.000 0.288 92 A C -0.641 176.982 177.584 0.065 0.000 1.042 92 A CA -0.881 51.205 52.037 0.082 0.000 0.738 92 A CB 1.114 20.215 19.000 0.168 0.000 1.266 92 A HN 0.692 nan 8.150 nan 0.000 0.407 93 E N 1.191 121.402 120.200 0.019 0.000 2.665 93 E HA -0.066 4.284 4.350 0.000 0.000 0.269 93 E C 0.013 176.630 176.600 0.028 0.000 1.432 93 E CA 0.138 56.546 56.400 0.013 0.000 1.176 93 E CB 0.499 30.199 29.700 -0.001 0.000 0.966 93 E HN 0.701 nan 8.360 nan 0.000 0.581 94 D N 0.581 120.991 120.400 0.017 0.000 2.129 94 D HA -0.093 4.547 4.640 0.000 0.000 0.220 94 D C 0.623 176.929 176.300 0.011 0.000 0.988 94 D CA 0.462 54.473 54.000 0.018 0.000 0.904 94 D CB -0.563 40.245 40.800 0.013 0.000 1.018 94 D HN 0.378 nan 8.370 nan 0.000 0.444 95 N N 1.352 120.056 118.700 0.007 0.000 2.952 95 N HA 0.098 4.838 4.740 0.000 0.000 0.289 95 N C -0.317 175.195 175.510 0.003 0.000 1.407 95 N CA -0.673 52.379 53.050 0.004 0.000 1.061 95 N CB -0.061 38.428 38.487 0.002 0.000 1.397 95 N HN 0.163 nan 8.380 nan 0.000 0.568 96 A N 0.346 123.168 122.820 0.005 0.000 2.488 96 A HA 0.013 4.333 4.320 0.000 0.000 0.249 96 A C 0.687 178.270 177.584 -0.001 0.000 1.083 96 A CA 0.137 52.176 52.037 0.003 0.000 0.768 96 A CB 0.432 19.437 19.000 0.008 0.000 1.017 96 A HN 0.322 nan 8.150 nan 0.000 0.496 97 D N 0.434 120.832 120.400 -0.003 0.000 2.500 97 D HA 0.122 4.762 4.640 0.000 0.000 0.217 97 D C -0.343 175.952 176.300 -0.008 0.000 1.159 97 D CA 0.848 54.845 54.000 -0.004 0.000 0.828 97 D CB 0.705 41.504 40.800 -0.002 0.000 1.039 97 D HN 0.685 nan 8.370 nan 0.000 0.512 98 T N -0.478 114.070 114.554 -0.011 0.000 2.921 98 T HA 0.512 4.862 4.350 0.000 0.000 0.297 98 T C -0.641 174.047 174.700 -0.021 0.000 1.013 98 T CA -0.826 61.264 62.100 -0.017 0.000 0.990 98 T CB 2.403 71.261 68.868 -0.016 0.000 1.023 98 T HN -0.126 nan 8.240 nan 0.000 0.447 99 L N 2.867 124.070 121.223 -0.034 0.000 2.307 99 L HA 0.830 5.170 4.340 0.000 0.000 0.282 99 L C 0.023 176.869 176.870 -0.040 0.000 1.051 99 L CA -0.489 54.330 54.840 -0.035 0.000 0.804 99 L CB 0.793 42.808 42.059 -0.073 0.000 1.197 99 L HN 1.026 nan 8.230 nan 0.000 0.431 100 A N 5.597 128.393 122.820 -0.040 0.000 2.312 100 A HA 0.818 5.138 4.320 0.000 0.000 0.328 100 A C -1.277 176.261 177.584 -0.076 0.000 1.158 100 A CA -0.456 51.544 52.037 -0.062 0.000 0.821 100 A CB 0.670 19.627 19.000 -0.071 0.000 1.170 100 A HN 0.649 nan 8.150 nan 0.000 0.490 101 L N 1.961 123.114 121.223 -0.117 0.000 2.476 101 L HA 0.525 4.865 4.340 0.000 0.000 0.269 101 L C -0.916 175.738 176.870 -0.359 0.000 0.965 101 L CA -0.247 54.493 54.840 -0.167 0.000 0.845 101 L CB 2.277 44.245 42.059 -0.152 0.000 1.259 101 L HN 0.441 nan 8.230 nan 0.000 0.403 102 V N 2.714 122.474 119.914 -0.256 0.000 2.656 102 V HA 0.577 4.697 4.120 0.000 0.000 0.307 102 V C -1.067 175.048 176.094 0.035 0.000 1.051 102 V CA -0.526 61.644 62.300 -0.217 0.000 0.893 102 V CB 2.036 33.809 31.823 -0.083 0.000 0.999 102 V HN 0.366 nan 8.190 nan 0.000 0.426 103 F N 1.901 121.891 119.950 0.067 0.000 2.496 103 F HA 0.504 5.031 4.527 -0.000 0.000 0.341 103 F C 0.402 176.229 175.800 0.044 0.000 1.134 103 F CA -1.428 56.616 58.000 0.073 0.000 0.968 103 F CB 1.619 40.692 39.000 0.121 0.000 1.205 103 F HN 0.490 nan 8.300 nan 0.000 0.436 104 E N 2.263 122.595 120.200 0.220 0.000 2.081 104 E HA 0.554 4.904 4.350 0.000 0.000 0.276 104 E C -0.278 176.380 176.600 0.095 0.000 0.950 104 E CA -0.727 55.746 56.400 0.122 0.000 0.776 104 E CB 1.710 31.459 29.700 0.082 0.000 1.094 104 E HN 0.647 nan 8.360 nan 0.000 0.402 105 A N 5.615 128.485 122.820 0.083 0.000 2.546 105 A HA 0.072 4.392 4.320 0.000 0.000 0.243 105 A C -1.343 176.264 177.584 0.039 0.000 1.063 105 A CA -0.921 51.149 52.037 0.055 0.000 0.757 105 A CB 0.006 19.035 19.000 0.049 0.000 0.991 105 A HN 0.439 nan 8.150 nan 0.000 0.503 106 P HA -0.195 nan 4.420 nan 0.000 0.215 106 P C 0.995 178.306 177.300 0.019 0.000 1.157 106 P CA 1.763 64.877 63.100 0.023 0.000 0.863 106 P CB -0.230 31.480 31.700 0.016 0.000 0.787 107 N N -1.152 117.559 118.700 0.017 0.000 2.272 107 N HA -0.160 4.580 4.740 0.000 0.000 0.185 107 N C 0.530 176.050 175.510 0.016 0.000 1.014 107 N CA 0.982 54.041 53.050 0.015 0.000 0.870 107 N CB -0.559 37.936 38.487 0.013 0.000 0.975 107 N HN 0.004 nan 8.380 nan 0.000 0.433 108 Q N -1.811 118.001 119.800 0.020 0.000 0.452 108 Q HA -0.168 4.172 4.340 0.000 0.000 0.208 108 Q C -0.272 175.739 176.000 0.018 0.000 1.098 108 Q CA 1.608 57.423 55.803 0.019 0.000 0.234 108 Q CB -1.239 27.507 28.738 0.014 0.000 5.606 108 Q HN 0.834 nan 8.270 nan 0.000 0.290 109 E N -1.923 118.287 120.200 0.016 0.000 4.233 109 E HA -0.218 4.132 4.350 0.000 0.000 0.400 109 E C -0.676 175.934 176.600 0.016 0.000 0.563 109 E CA 1.267 57.675 56.400 0.013 0.000 1.422 109 E CB -0.877 28.830 29.700 0.012 0.000 1.876 109 E HN 0.556 nan 8.360 nan 0.000 0.364 110 K N 1.294 121.708 120.400 0.024 0.000 2.345 110 K HA 0.606 4.926 4.320 0.000 0.000 0.255 110 K C -1.373 175.250 176.600 0.038 0.000 0.934 110 K CA -0.578 55.727 56.287 0.031 0.000 0.801 110 K CB 2.282 34.808 32.500 0.044 0.000 1.137 110 K HN 0.071 nan 8.250 nan 0.000 0.424 111 V N 1.847 121.774 119.914 0.023 0.000 2.709 111 V HA 0.424 4.544 4.120 0.000 0.000 0.308 111 V C -0.718 175.368 176.094 -0.014 0.000 1.062 111 V CA -0.874 61.440 62.300 0.022 0.000 0.901 111 V CB 2.071 33.891 31.823 -0.006 0.000 1.003 111 V HN 0.776 nan 8.190 nan 0.000 0.425 112 S N 2.308 118.006 115.700 -0.004 0.000 2.536 112 S HA 0.651 5.121 4.470 0.000 0.000 0.298 112 S C -1.291 173.118 174.600 -0.318 0.000 1.083 112 S CA -0.755 57.361 58.200 -0.139 0.000 0.995 112 S CB 1.808 65.054 63.200 0.077 0.000 1.058 112 S HN 0.794 nan 8.310 nan 0.000 0.488 113 D N 1.213 121.284 120.400 -0.548 0.000 2.788 113 D HA 0.402 5.042 4.640 0.000 0.000 0.247 113 D C -1.617 174.299 176.300 -0.640 0.000 1.236 113 D CA -0.095 53.641 54.000 -0.441 0.000 0.898 113 D CB 1.567 42.197 40.800 -0.282 0.000 1.401 113 D HN 0.396 nan 8.370 nan 0.000 0.549 114 Y N 0.628 120.750 120.300 -0.296 0.000 2.512 114 Y HA 0.304 4.854 4.550 0.000 0.000 0.348 114 Y C 0.081 175.877 175.900 -0.173 0.000 0.990 114 Y CA -0.861 57.106 58.100 -0.222 0.000 1.033 114 Y CB 2.307 40.609 38.460 -0.263 0.000 1.259 114 Y HN 0.209 nan 8.280 nan 0.000 0.461 115 E N 4.170 124.402 120.200 0.053 0.000 2.241 115 E HA 0.447 4.797 4.350 0.000 0.000 0.263 115 E C -1.680 174.930 176.600 0.017 0.000 0.882 115 E CA -0.804 55.598 56.400 0.004 0.000 0.769 115 E CB 1.404 31.091 29.700 -0.022 0.000 1.185 115 E HN 0.761 nan 8.360 nan 0.000 0.415 116 M N 4.733 124.329 119.600 -0.006 0.000 2.167 116 M HA 0.401 4.881 4.480 0.000 0.000 0.333 116 M C -1.202 175.087 176.300 -0.019 0.000 1.030 116 M CA -0.608 54.684 55.300 -0.013 0.000 0.963 116 M CB 0.952 33.529 32.600 -0.039 0.000 1.589 116 M HN 0.312 nan 8.290 nan 0.000 0.431 117 K N 4.517 124.912 120.400 -0.008 0.000 2.412 117 K HA 0.300 4.620 4.320 0.000 0.000 0.281 117 K C -0.874 175.721 176.600 -0.009 0.000 1.027 117 K CA 0.066 56.350 56.287 -0.006 0.000 0.989 117 K CB 0.592 33.093 32.500 0.001 0.000 0.935 117 K HN 0.669 nan 8.250 nan 0.000 0.475 118 L N 3.834 125.051 121.223 -0.010 0.000 2.416 118 L HA 0.500 4.840 4.340 0.000 0.000 0.262 118 L C 0.149 177.023 176.870 0.007 0.000 1.093 118 L CA -0.734 54.102 54.840 -0.008 0.000 0.801 118 L CB 1.006 43.059 42.059 -0.011 0.000 1.191 118 L HN 0.636 nan 8.230 nan 0.000 0.459 119 M N -0.814 118.797 119.600 0.018 0.000 2.644 119 M HA 0.462 4.942 4.480 0.000 0.000 0.304 119 M C -1.060 175.256 176.300 0.026 0.000 1.215 119 M CA -0.853 54.461 55.300 0.023 0.000 0.871 119 M CB 1.865 34.483 32.600 0.029 0.000 1.740 119 M HN 0.239 nan 8.290 nan 0.000 0.464 120 D N 2.970 123.384 120.400 0.023 0.000 2.367 120 D HA 0.443 5.083 4.640 0.000 0.000 0.255 120 D C -1.287 175.029 176.300 0.026 0.000 1.300 120 D CA 0.259 54.272 54.000 0.022 0.000 0.959 120 D CB -0.078 40.733 40.800 0.018 0.000 1.064 120 D HN 0.612 nan 8.370 nan 0.000 0.509 121 L N 2.264 123.505 121.223 0.030 0.000 2.279 121 L HA 0.552 4.892 4.340 0.000 0.000 0.262 121 L C -0.125 176.759 176.870 0.025 0.000 1.019 121 L CA -0.954 53.904 54.840 0.031 0.000 0.823 121 L CB 1.845 43.928 42.059 0.040 0.000 1.358 121 L HN 0.026 nan 8.230 nan 0.000 0.432 122 D N 0.513 120.927 120.400 0.023 0.000 2.823 122 D HA 0.281 4.921 4.640 0.000 0.000 0.255 122 D C -1.316 174.993 176.300 0.017 0.000 1.257 122 D CA -0.134 53.876 54.000 0.017 0.000 0.803 122 D CB 1.041 41.850 40.800 0.016 0.000 1.384 122 D HN 0.139 nan 8.370 nan 0.000 0.541 123 V N 1.011 120.933 119.914 0.013 0.000 2.488 123 V HA 0.323 4.443 4.120 0.000 0.000 0.277 123 V C 0.941 177.032 176.094 -0.004 0.000 1.046 123 V CA -0.667 61.637 62.300 0.005 0.000 0.986 123 V CB 1.261 33.082 31.823 -0.002 0.000 0.989 123 V HN 0.276 nan 8.190 nan 0.000 0.475 124 E N 3.191 123.388 120.200 -0.005 0.000 2.324 124 E HA 0.094 4.444 4.350 0.000 0.000 0.271 124 E C -0.027 176.555 176.600 -0.031 0.000 1.028 124 E CA -0.373 56.019 56.400 -0.013 0.000 0.890 124 E CB 0.528 30.224 29.700 -0.007 0.000 1.004 124 E HN 0.586 nan 8.360 nan 0.000 0.431 125 Q N 2.936 122.716 119.800 -0.033 0.000 2.300 125 Q HA 0.064 4.404 4.340 0.000 0.000 0.280 125 Q C -0.440 175.526 176.000 -0.056 0.000 1.033 125 Q CA 0.476 56.250 55.803 -0.048 0.000 0.903 125 Q CB 0.528 29.242 28.738 -0.040 0.000 1.195 125 Q HN 0.490 nan 8.270 nan 0.000 0.386 126 L N 1.506 122.682 121.223 -0.079 0.000 2.289 126 L HA 0.429 4.769 4.340 0.000 0.000 0.285 126 L C 0.913 177.728 176.870 -0.092 0.000 1.049 126 L CA -0.784 54.004 54.840 -0.087 0.000 0.804 126 L CB 1.162 43.152 42.059 -0.115 0.000 1.195 126 L HN 0.562 nan 8.230 nan 0.000 0.428 127 G N 3.467 112.223 108.800 -0.074 0.000 2.370 127 G HA2 0.504 4.464 3.960 0.000 0.000 0.272 127 G HA3 0.504 4.464 3.960 0.000 0.000 0.272 127 G C -0.499 174.347 174.900 -0.090 0.000 1.208 127 G CA -0.408 44.651 45.100 -0.069 0.000 0.856 127 G HN 0.493 nan 8.290 nan 0.000 0.500 128 I N 3.890 124.401 120.570 -0.099 0.000 2.291 128 I HA 0.210 4.380 4.170 0.000 0.000 0.290 128 I C -1.662 174.426 176.117 -0.050 0.000 1.050 128 I CA -1.471 59.757 61.300 -0.119 0.000 1.245 128 I CB 1.569 39.472 38.000 -0.161 0.000 1.405 128 I HN 0.331 nan 8.210 nan 0.000 0.478 129 P HA 0.094 nan 4.420 nan 0.000 0.270 129 P C -0.324 176.973 177.300 -0.005 0.000 1.223 129 P CA -0.473 62.613 63.100 -0.023 0.000 0.785 129 P CB 0.498 32.181 31.700 -0.028 0.000 0.923 130 E N 1.911 122.107 120.200 -0.007 0.000 2.376 130 E HA 0.072 4.422 4.350 0.000 0.000 0.266 130 E C -0.296 176.282 176.600 -0.037 0.000 1.009 130 E CA 0.425 56.824 56.400 -0.002 0.000 0.902 130 E CB 0.343 30.041 29.700 -0.004 0.000 0.972 130 E HN 0.272 nan 8.360 nan 0.000 0.439 131 Q N 2.114 121.881 119.800 -0.055 0.000 2.331 131 Q HA 0.253 4.593 4.340 0.000 0.000 0.272 131 Q C -0.823 175.034 176.000 -0.239 0.000 1.062 131 Q CA -0.628 55.047 55.803 -0.213 0.000 0.806 131 Q CB 2.125 30.623 28.738 -0.400 0.000 1.312 131 Q HN 0.422 nan 8.270 nan 0.000 0.431 132 E N 1.775 121.818 120.200 -0.263 0.000 2.216 132 E HA 0.324 4.674 4.350 0.000 0.000 0.279 132 E C -1.142 175.268 176.600 -0.317 0.000 0.997 132 E CA -0.433 55.859 56.400 -0.180 0.000 0.817 132 E CB 0.883 30.533 29.700 -0.082 0.000 1.096 132 E HN 0.403 nan 8.360 nan 0.000 0.393 133 Y N 1.093 121.384 120.300 -0.015 0.000 2.335 133 Y HA 0.114 4.664 4.550 0.000 0.000 0.338 133 Y C 1.613 177.503 175.900 -0.017 0.000 0.977 133 Y CA -0.344 57.747 58.100 -0.016 0.000 1.114 133 Y CB 1.848 40.290 38.460 -0.031 0.000 1.182 133 Y HN 0.443 nan 8.280 nan 0.000 0.463 134 S N 1.262 117.024 115.700 0.104 0.000 2.370 134 S HA -0.168 4.302 4.470 0.000 0.000 0.226 134 S C 0.482 175.117 174.600 0.058 0.000 1.033 134 S CA 1.256 59.490 58.200 0.057 0.000 1.011 134 S CB -0.153 63.072 63.200 0.041 0.000 0.852 134 S HN 0.743 nan 8.310 nan 0.000 0.457 135 c N 0.382 119.029 118.600 0.077 0.000 2.782 135 c HA 0.757 5.327 4.570 0.000 0.000 0.328 135 c C -1.230 172.864 174.090 0.007 0.000 1.145 135 c CA -0.833 55.514 56.329 0.029 0.000 1.358 135 c CB 1.080 43.596 42.510 0.009 0.000 1.841 135 c HN 0.090 nan 8.230 nan 0.000 0.477 136 V N 5.753 125.650 119.914 -0.029 0.000 2.380 136 V HA 0.432 4.552 4.120 0.000 0.000 0.286 136 V C 0.031 176.070 176.094 -0.091 0.000 1.015 136 V CA -0.321 61.928 62.300 -0.085 0.000 0.834 136 V CB 1.205 32.974 31.823 -0.091 0.000 1.009 136 V HN 0.865 nan 8.190 nan 0.000 0.428 137 V N 4.179 124.025 119.914 -0.113 0.000 2.607 137 V HA 0.456 4.576 4.120 0.000 0.000 0.289 137 V C 0.178 176.194 176.094 -0.129 0.000 1.053 137 V CA -0.595 61.645 62.300 -0.100 0.000 0.996 137 V CB 1.529 33.298 31.823 -0.091 0.000 0.995 137 V HN 0.769 nan 8.190 nan 0.000 0.476 138 K N 5.629 125.971 120.400 -0.095 0.000 2.463 138 K HA 0.757 5.077 4.320 0.000 0.000 0.255 138 K C -0.840 175.717 176.600 -0.071 0.000 0.942 138 K CA -0.528 55.696 56.287 -0.106 0.000 0.814 138 K CB 1.592 34.042 32.500 -0.084 0.000 1.122 138 K HN 0.896 nan 8.250 nan 0.000 0.425 139 M N 1.222 120.774 119.600 -0.080 0.000 2.755 139 M HA 0.576 5.056 4.480 0.000 0.000 0.273 139 M C -2.867 173.425 176.300 -0.014 0.000 1.278 139 M CA -2.402 52.883 55.300 -0.026 0.000 0.819 139 M CB 2.157 34.767 32.600 0.018 0.000 1.694 139 M HN 0.095 nan 8.290 nan 0.000 0.460 140 P HA 0.167 nan 4.420 nan 0.000 0.276 140 P C 0.378 177.723 177.300 0.075 0.000 1.253 140 P CA -0.076 63.046 63.100 0.037 0.000 0.766 140 P CB 0.980 32.701 31.700 0.036 0.000 0.845 141 S N 2.770 118.529 115.700 0.098 0.000 2.382 141 S HA -0.149 4.321 4.470 0.000 0.000 0.228 141 S C 2.186 176.900 174.600 0.190 0.000 1.027 141 S CA 1.428 59.744 58.200 0.192 0.000 0.991 141 S CB -1.643 61.727 63.200 0.284 0.000 0.823 141 S HN 0.472 nan 8.310 nan 0.000 0.469 142 G N 1.504 110.371 108.800 0.112 0.000 2.440 142 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 142 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 142 G C 1.403 176.322 174.900 0.031 0.000 1.154 142 G CA 1.072 46.209 45.100 0.061 0.000 0.767 142 G HN 0.587 nan 8.290 nan 0.000 0.552 143 E N -0.015 120.211 120.200 0.043 0.000 2.077 143 E HA -0.120 4.230 4.350 0.000 0.000 0.193 143 E C 1.984 178.580 176.600 -0.006 0.000 0.989 143 E CA 0.753 57.159 56.400 0.010 0.000 0.800 143 E CB -0.498 29.221 29.700 0.033 0.000 0.746 143 E HN 0.340 nan 8.360 nan 0.000 0.452 144 F N 0.526 120.421 119.950 -0.092 0.000 2.186 144 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 144 F C 1.998 177.724 175.800 -0.123 0.000 1.090 144 F CA 1.392 59.305 58.000 -0.147 0.000 1.307 144 F CB -0.775 38.193 39.000 -0.053 0.000 1.019 144 F HN 0.093 nan 8.300 nan 0.000 0.489 145 A N 0.462 123.216 122.820 -0.110 0.000 1.940 145 A HA -0.236 4.084 4.320 0.000 0.000 0.219 145 A C 2.390 179.826 177.584 -0.246 0.000 1.176 145 A CA 1.886 53.804 52.037 -0.198 0.000 0.631 145 A CB -0.840 18.135 19.000 -0.041 0.000 0.814 145 A HN 0.461 nan 8.150 nan 0.000 0.446 146 R N -0.826 119.560 120.500 -0.190 0.000 2.115 146 R HA 0.103 4.443 4.340 0.000 0.000 0.226 146 R C 1.827 177.980 176.300 -0.246 0.000 1.100 146 R CA 1.127 57.118 56.100 -0.181 0.000 0.980 146 R CB -0.238 29.986 30.300 -0.125 0.000 0.875 146 R HN 0.567 nan 8.270 nan 0.000 0.445 147 I N -0.611 119.762 120.570 -0.327 0.000 2.339 147 I HA -0.258 3.912 4.170 0.000 0.000 0.245 147 I C 2.017 177.903 176.117 -0.384 0.000 1.096 147 I CA 0.552 61.626 61.300 -0.376 0.000 1.408 147 I CB -0.024 37.629 38.000 -0.579 0.000 1.092 147 I HN 0.279 nan 8.210 nan 0.000 0.423 148 C N 0.390 119.384 119.300 -0.510 0.000 2.411 148 C HA -0.178 4.282 4.460 0.000 0.000 0.279 148 C C 2.883 177.716 174.990 -0.261 0.000 1.288 148 C CA 0.997 59.772 59.018 -0.406 0.000 1.764 148 C CB -1.330 26.066 27.740 -0.573 0.000 1.974 148 C HN 0.437 nan 8.230 nan 0.000 0.498 149 R N 0.820 121.166 120.500 -0.258 0.000 2.057 149 R HA -0.090 4.250 4.340 0.000 0.000 0.229 149 R C 1.777 177.941 176.300 -0.225 0.000 1.136 149 R CA 1.648 57.635 56.100 -0.189 0.000 0.952 149 R CB -0.288 29.901 30.300 -0.184 0.000 0.848 149 R HN 0.435 nan 8.270 nan 0.000 0.430 150 D N 0.858 121.077 120.400 -0.303 0.000 2.097 150 D HA -0.164 4.476 4.640 0.000 0.000 0.195 150 D C 2.007 178.194 176.300 -0.189 0.000 0.989 150 D CA 1.115 54.886 54.000 -0.382 0.000 0.827 150 D CB -0.279 40.357 40.800 -0.274 0.000 0.966 150 D HN 0.245 nan 8.370 nan 0.000 0.456 151 L N 1.162 122.319 121.223 -0.110 0.000 2.127 151 L HA -0.167 4.173 4.340 0.000 0.000 0.211 151 L C 2.394 179.278 176.870 0.023 0.000 1.089 151 L CA 1.344 56.169 54.840 -0.024 0.000 0.757 151 L CB -0.656 41.401 42.059 -0.004 0.000 0.899 151 L HN 0.091 nan 8.230 nan 0.000 0.434 152 S N -2.032 113.681 115.700 0.022 0.000 2.515 152 S HA -0.156 4.314 4.470 0.000 0.000 0.231 152 S C 1.600 176.278 174.600 0.130 0.000 0.987 152 S CA 0.446 58.680 58.200 0.056 0.000 0.936 152 S CB -0.696 62.512 63.200 0.015 0.000 0.766 152 S HN 0.538 nan 8.310 nan 0.000 0.528 153 H N 0.224 119.263 119.070 -0.051 0.000 2.545 153 H HA 0.100 4.656 4.556 0.000 0.000 0.282 153 H C 1.155 176.468 175.328 -0.025 0.000 1.020 153 H CA 0.975 56.999 56.048 -0.040 0.000 1.243 153 H CB 0.139 29.877 29.762 -0.041 0.000 1.377 153 H HN 0.443 nan 8.280 nan 0.000 0.581 154 I N -1.152 119.478 120.570 0.101 0.000 3.366 154 I HA 0.177 4.347 4.170 0.000 0.000 0.267 154 I C 1.538 177.678 176.117 0.039 0.000 1.149 154 I CA 0.698 62.033 61.300 0.059 0.000 1.436 154 I CB -0.052 37.977 38.000 0.049 0.000 1.379 154 I HN 0.139 nan 8.210 nan 0.000 0.460 155 G N -0.241 108.584 108.800 0.040 0.000 3.003 155 G HA2 0.272 4.232 3.960 0.000 0.000 0.243 155 G HA3 0.272 4.232 3.960 0.000 0.000 0.243 155 G C -0.673 174.248 174.900 0.035 0.000 1.176 155 G CA 0.045 45.165 45.100 0.033 0.000 0.812 155 G HN 0.004 nan 8.290 nan 0.000 0.584 156 D N -0.489 119.935 120.400 0.040 0.000 2.454 156 D HA 0.499 5.139 4.640 0.000 0.000 0.219 156 D C 0.671 177.012 176.300 0.069 0.000 1.081 156 D CA 0.789 54.816 54.000 0.044 0.000 0.867 156 D CB 1.148 41.973 40.800 0.043 0.000 1.054 156 D HN 0.572 nan 8.370 nan 0.000 0.500 157 A N 0.254 123.119 122.820 0.076 0.000 2.455 157 A HA 0.626 4.946 4.320 0.000 0.000 0.300 157 A C -1.388 176.262 177.584 0.110 0.000 1.040 157 A CA -0.597 51.502 52.037 0.102 0.000 0.697 157 A CB 1.822 20.870 19.000 0.080 0.000 1.265 157 A HN -0.050 nan 8.150 nan 0.000 0.407 158 V N 2.941 122.953 119.914 0.163 0.000 2.581 158 V HA 0.675 4.795 4.120 0.000 0.000 0.303 158 V C -0.840 175.365 176.094 0.185 0.000 1.041 158 V CA -0.425 61.991 62.300 0.193 0.000 0.907 158 V CB 1.804 33.790 31.823 0.272 0.000 0.994 158 V HN 0.771 nan 8.190 nan 0.000 0.442 159 V N 8.197 128.191 119.914 0.133 0.000 2.328 159 V HA 0.467 4.587 4.120 0.000 0.000 0.278 159 V C 0.049 176.180 176.094 0.061 0.000 1.021 159 V CA -0.337 62.002 62.300 0.065 0.000 0.838 159 V CB 1.194 33.027 31.823 0.016 0.000 0.999 159 V HN 0.684 nan 8.190 nan 0.000 0.447 160 I N 4.367 124.976 120.570 0.065 0.000 2.304 160 I HA 0.388 4.558 4.170 0.000 0.000 0.291 160 I C 0.042 176.112 176.117 -0.079 0.000 1.018 160 I CA 0.175 61.440 61.300 -0.059 0.000 1.260 160 I CB 1.395 39.441 38.000 0.076 0.000 1.390 160 I HN 0.547 nan 8.210 nan 0.000 0.475 161 S N 5.518 121.126 115.700 -0.153 0.000 2.640 161 S HA 0.306 4.777 4.470 0.000 0.000 0.320 161 S C -0.533 173.989 174.600 -0.130 0.000 1.097 161 S CA -0.719 57.419 58.200 -0.103 0.000 1.092 161 S CB 1.362 64.522 63.200 -0.066 0.000 0.988 161 S HN 0.773 nan 8.310 nan 0.000 0.470 162 c N 3.619 122.162 118.600 -0.095 0.000 2.281 162 c HA 0.895 5.465 4.570 0.000 0.000 0.325 162 c C 0.669 174.732 174.090 -0.045 0.000 1.282 162 c CA -0.329 55.951 56.329 -0.082 0.000 1.640 162 c CB -0.928 41.533 42.510 -0.082 0.000 2.288 162 c HN 0.991 nan 8.230 nan 0.000 0.507 163 A N 5.075 127.872 122.820 -0.038 0.000 2.420 163 A HA 0.532 4.852 4.320 0.000 0.000 0.291 163 A C 1.269 178.841 177.584 -0.019 0.000 1.228 163 A CA -0.531 51.492 52.037 -0.023 0.000 0.933 163 A CB 0.373 19.362 19.000 -0.019 0.000 1.428 163 A HN 0.961 nan 8.150 nan 0.000 0.493 164 K N -0.123 120.269 120.400 -0.013 0.000 2.026 164 K HA -0.170 4.150 4.320 0.000 0.000 0.208 164 K C 1.395 177.989 176.600 -0.009 0.000 1.048 164 K CA 1.997 58.278 56.287 -0.011 0.000 0.929 164 K CB -0.162 32.333 32.500 -0.008 0.000 0.713 164 K HN 0.842 nan 8.250 nan 0.000 0.439 165 D N -1.205 119.191 120.400 -0.008 0.000 2.312 165 D HA -0.044 4.596 4.640 0.000 0.000 0.211 165 D C 0.717 177.016 176.300 -0.002 0.000 0.964 165 D CA 0.963 54.961 54.000 -0.004 0.000 0.877 165 D CB 0.390 41.189 40.800 -0.002 0.000 0.924 165 D HN 0.263 nan 8.370 nan 0.000 0.515 166 G N -0.639 108.156 108.800 -0.007 0.000 2.325 166 G HA2 0.317 4.277 3.960 0.000 0.000 0.297 166 G HA3 0.317 4.277 3.960 0.000 0.000 0.297 166 G C -2.162 172.724 174.900 -0.023 0.000 1.448 166 G CA -0.230 44.868 45.100 -0.004 0.000 0.838 166 G HN 0.209 nan 8.290 nan 0.000 0.579 167 V N 0.082 119.983 119.914 -0.022 0.000 2.628 167 V HA 0.896 5.016 4.120 0.000 0.000 0.306 167 V C -0.298 175.723 176.094 -0.122 0.000 1.045 167 V CA -0.744 61.496 62.300 -0.101 0.000 0.905 167 V CB 1.624 33.383 31.823 -0.107 0.000 0.997 167 V HN 0.877 nan 8.190 nan 0.000 0.436 168 K N 4.745 124.989 120.400 -0.261 0.000 2.375 168 K HA 0.644 4.964 4.320 0.000 0.000 0.249 168 K C -2.039 174.326 176.600 -0.391 0.000 0.942 168 K CA -0.598 55.579 56.287 -0.183 0.000 0.806 168 K CB 2.045 34.509 32.500 -0.060 0.000 1.227 168 K HN 0.628 nan 8.250 nan 0.000 0.430 169 F N 1.400 121.390 119.950 0.066 0.000 2.612 169 F HA 0.246 4.773 4.527 0.000 0.000 0.332 169 F C -0.548 175.284 175.800 0.053 0.000 1.167 169 F CA -0.627 57.421 58.000 0.079 0.000 0.970 169 F CB 2.182 41.233 39.000 0.084 0.000 1.234 169 F HN 0.381 nan 8.300 nan 0.000 0.453 170 S N 1.973 117.795 115.700 0.202 0.000 2.538 170 S HA 0.991 5.461 4.470 0.000 0.000 0.288 170 S C -0.754 173.911 174.600 0.108 0.000 1.108 170 S CA -0.774 57.500 58.200 0.123 0.000 0.971 170 S CB 2.136 65.380 63.200 0.073 0.000 1.041 170 S HN 0.829 nan 8.310 nan 0.000 0.483 171 A N 1.438 124.308 122.820 0.083 0.000 2.564 171 A HA 0.987 5.307 4.320 0.000 0.000 0.288 171 A C -0.473 177.139 177.584 0.047 0.000 1.164 171 A CA -0.611 51.465 52.037 0.066 0.000 0.712 171 A CB 1.518 20.560 19.000 0.069 0.000 1.303 171 A HN 1.946 nan 8.150 nan 0.000 0.418 172 S N -0.791 114.933 115.700 0.039 0.000 2.536 172 S HA 0.859 5.329 4.470 0.000 0.000 0.271 172 S C -0.247 174.369 174.600 0.027 0.000 1.134 172 S CA 0.275 58.493 58.200 0.030 0.000 0.897 172 S CB 1.378 64.593 63.200 0.025 0.000 1.094 172 S HN 2.399 nan 8.310 nan 0.000 0.473 173 G N 1.691 110.505 108.800 0.022 0.000 2.753 173 G HA2 0.480 4.440 3.960 0.000 0.000 0.303 173 G HA3 0.480 4.440 3.960 0.000 0.000 0.303 173 G C -0.092 174.815 174.900 0.013 0.000 1.242 173 G CA -0.291 44.820 45.100 0.017 0.000 0.810 173 G HN 0.641 nan 8.290 nan 0.000 0.515 174 E N -0.355 119.850 120.200 0.009 0.000 2.023 174 E HA -0.148 4.202 4.350 0.000 0.000 0.196 174 E C 2.613 179.217 176.600 0.007 0.000 1.003 174 E CA 2.147 58.551 56.400 0.006 0.000 0.809 174 E CB -0.284 29.417 29.700 0.001 0.000 0.755 174 E HN 0.443 nan 8.360 nan 0.000 0.449 175 L N -3.778 117.450 121.223 0.008 0.000 2.201 175 L HA 0.251 4.591 4.340 0.000 0.000 0.212 175 L C 1.343 178.220 176.870 0.012 0.000 1.105 175 L CA 0.947 55.792 54.840 0.009 0.000 0.775 175 L CB -0.374 41.691 42.059 0.011 0.000 0.913 175 L HN 0.256 nan 8.230 nan 0.000 0.440 176 G N 0.786 109.595 108.800 0.015 0.000 2.553 176 G HA2 0.062 4.022 3.960 0.000 0.000 0.106 176 G HA3 0.062 4.022 3.960 0.000 0.000 0.106 176 G C -1.703 173.208 174.900 0.019 0.000 1.126 176 G CA -0.156 44.953 45.100 0.015 0.000 1.075 176 G HN 0.593 nan 8.290 nan 0.000 0.472 177 N N -0.745 117.967 118.700 0.020 0.000 2.416 177 N HA 0.717 5.457 4.740 0.000 0.000 0.276 177 N C -0.419 175.106 175.510 0.026 0.000 1.261 177 N CA -0.012 53.052 53.050 0.024 0.000 0.790 177 N CB 2.100 40.601 38.487 0.022 0.000 1.554 177 N HN 1.308 nan 8.380 nan 0.000 0.481 178 G N -0.540 108.280 108.800 0.033 0.000 2.706 178 G HA2 0.575 4.535 3.960 0.000 0.000 0.297 178 G HA3 0.575 4.535 3.960 0.000 0.000 0.297 178 G C -1.887 173.043 174.900 0.050 0.000 1.403 178 G CA -1.010 44.111 45.100 0.036 0.000 0.954 178 G HN 0.920 nan 8.290 nan 0.000 0.500 179 N N 0.004 118.735 118.700 0.051 0.000 2.295 179 N HA 0.617 5.357 4.740 0.000 0.000 0.293 179 N C -1.025 174.535 175.510 0.084 0.000 1.040 179 N CA -0.876 52.218 53.050 0.074 0.000 0.840 179 N CB 2.668 41.191 38.487 0.060 0.000 1.468 179 N HN 0.370 nan 8.380 nan 0.000 0.478 180 I N 0.914 121.568 120.570 0.139 0.000 2.354 180 I HA 0.287 4.457 4.170 0.000 0.000 0.286 180 I C -0.212 176.038 176.117 0.222 0.000 1.007 180 I CA -0.708 60.688 61.300 0.159 0.000 1.167 180 I CB 1.271 39.357 38.000 0.144 0.000 1.320 180 I HN 0.439 nan 8.210 nan 0.000 0.458 181 K N 7.860 128.344 120.400 0.139 0.000 2.265 181 K HA 0.564 4.884 4.320 0.000 0.000 0.267 181 K C -1.320 175.348 176.600 0.114 0.000 0.994 181 K CA -0.587 55.768 56.287 0.113 0.000 0.860 181 K CB 1.460 33.997 32.500 0.062 0.000 1.099 181 K HN 0.610 nan 8.250 nan 0.000 0.448 182 L N 3.698 125.000 121.223 0.132 0.000 2.298 182 L HA 0.249 4.589 4.340 0.000 0.000 0.284 182 L C 0.207 177.116 176.870 0.065 0.000 1.013 182 L CA -0.638 54.269 54.840 0.110 0.000 0.824 182 L CB 1.838 43.998 42.059 0.169 0.000 1.221 182 L HN 0.684 nan 8.230 nan 0.000 0.418 183 S N 2.190 117.917 115.700 0.045 0.000 2.585 183 S HA 0.253 4.723 4.470 0.000 0.000 0.277 183 S C -0.323 174.290 174.600 0.022 0.000 1.241 183 S CA -0.778 57.439 58.200 0.027 0.000 1.041 183 S CB 1.686 64.899 63.200 0.021 0.000 0.987 183 S HN 0.664 nan 8.310 nan 0.000 0.512 184 Q N 1.583 121.390 119.800 0.013 0.000 2.348 184 Q HA 0.236 4.576 4.340 0.000 0.000 0.251 184 Q C -0.503 175.501 176.000 0.007 0.000 1.113 184 Q CA -0.004 55.804 55.803 0.008 0.000 0.902 184 Q CB 0.200 28.938 28.738 0.001 0.000 1.333 184 Q HN 0.748 nan 8.270 nan 0.000 0.457 185 T N 1.689 116.248 114.554 0.009 0.000 2.925 185 T HA 0.498 4.848 4.350 0.000 0.000 0.285 185 T C 0.231 174.934 174.700 0.004 0.000 1.021 185 T CA -0.050 62.054 62.100 0.007 0.000 1.042 185 T CB 1.136 70.010 68.868 0.010 0.000 1.037 185 T HN 0.714 nan 8.240 nan 0.000 0.481 186 S N 1.467 117.168 115.700 0.003 0.000 2.583 186 S HA 0.083 4.553 4.470 0.000 0.000 0.264 186 S C 0.131 174.731 174.600 0.001 0.000 1.008 186 S CA -0.604 57.596 58.200 0.001 0.000 1.435 186 S CB -0.479 62.720 63.200 -0.001 0.000 1.236 186 S HN 0.763 nan 8.310 nan 0.000 0.669 187 N N 2.910 121.612 118.700 0.002 0.000 3.243 187 N HA 0.372 5.112 4.740 0.000 0.000 0.310 187 N C 0.569 176.080 175.510 0.003 0.000 1.313 187 N CA -0.020 53.031 53.050 0.002 0.000 1.204 187 N CB 0.615 39.103 38.487 0.002 0.000 1.483 187 N HN 0.472 nan 8.380 nan 0.000 0.553 188 V N -2.426 117.490 119.914 0.003 0.000 6.588 188 V HA 0.477 4.597 4.120 0.000 0.000 0.141 188 V C -0.864 175.231 176.094 0.002 0.000 1.365 188 V CA -0.614 61.688 62.300 0.003 0.000 1.050 188 V CB 0.249 32.074 31.823 0.004 0.000 2.186 188 V HN 0.232 nan 8.190 nan 0.000 0.316 189 D N -0.210 120.191 120.400 0.003 0.000 2.420 189 D HA 0.550 5.190 4.640 0.000 0.000 0.255 189 D C -0.057 176.244 176.300 0.002 0.000 1.185 189 D CA -0.374 53.627 54.000 0.002 0.000 0.904 189 D CB 1.141 41.943 40.800 0.002 0.000 1.102 189 D HN 0.843 nan 8.370 nan 0.000 0.534 190 K N 1.004 121.404 120.400 0.001 0.000 1.844 190 K HA -0.398 3.922 4.320 0.000 0.000 0.160 190 K C 0.530 177.130 176.600 0.000 0.000 1.448 190 K CA 0.985 57.272 56.287 0.000 0.000 0.446 190 K CB -1.075 31.425 32.500 0.001 0.000 0.635 190 K HN 0.429 nan 8.250 nan 0.000 0.848 191 E N 0.754 120.954 120.200 0.000 0.000 2.066 191 E HA 0.012 4.362 4.350 0.000 0.000 0.207 191 E C 0.854 177.455 176.600 0.002 0.000 0.937 191 E CA 1.069 57.469 56.400 0.000 0.000 0.906 191 E CB 0.135 29.835 29.700 -0.001 0.000 0.986 191 E HN 0.480 nan 8.360 nan 0.000 0.490 192 E N -0.245 119.957 120.200 0.003 0.000 3.673 192 E HA -0.315 4.035 4.350 0.000 0.000 0.332 192 E C -0.197 176.408 176.600 0.007 0.000 1.360 192 E CA 2.087 58.491 56.400 0.006 0.000 1.757 192 E CB -0.710 28.994 29.700 0.006 0.000 1.646 192 E HN 0.353 nan 8.360 nan 0.000 0.353 193 E N 0.740 120.945 120.200 0.008 0.000 2.908 193 E HA 0.576 4.926 4.350 0.000 0.000 0.291 193 E C -1.481 175.126 176.600 0.011 0.000 1.154 193 E CA 0.221 56.627 56.400 0.011 0.000 0.784 193 E CB 0.865 30.573 29.700 0.013 0.000 1.500 193 E HN 0.421 nan 8.360 nan 0.000 0.382 194 A N 2.034 124.859 122.820 0.008 0.000 2.527 194 A HA 0.733 5.053 4.320 0.000 0.000 0.293 194 A C -1.017 176.571 177.584 0.006 0.000 1.117 194 A CA -0.636 51.406 52.037 0.008 0.000 0.723 194 A CB 1.925 20.927 19.000 0.003 0.000 1.313 194 A HN 0.218 nan 8.150 nan 0.000 0.411 195 V N 1.114 121.034 119.914 0.010 0.000 2.513 195 V HA 0.776 4.896 4.120 0.000 0.000 0.299 195 V C -0.083 176.010 176.094 -0.003 0.000 1.035 195 V CA -0.105 62.200 62.300 0.008 0.000 0.889 195 V CB 1.436 33.276 31.823 0.028 0.000 0.988 195 V HN 1.150 nan 8.190 nan 0.000 0.440 196 T N 1.850 116.395 114.554 -0.015 0.000 3.011 196 T HA 0.761 5.111 4.350 0.000 0.000 0.303 196 T C -1.014 173.668 174.700 -0.029 0.000 0.997 196 T CA -0.427 61.661 62.100 -0.020 0.000 1.007 196 T CB 1.234 70.089 68.868 -0.022 0.000 1.017 196 T HN 0.260 nan 8.240 nan 0.000 0.443 197 I N 2.508 123.064 120.570 -0.025 0.000 2.377 197 I HA 0.324 4.494 4.170 0.000 0.000 0.293 197 I C 0.301 176.403 176.117 -0.025 0.000 0.987 197 I CA -0.626 60.656 61.300 -0.030 0.000 1.185 197 I CB 1.646 39.631 38.000 -0.025 0.000 1.341 197 I HN 0.592 nan 8.210 nan 0.000 0.455 198 E N 6.945 127.128 120.200 -0.028 0.000 1.924 198 E HA 0.207 4.557 4.350 0.000 0.000 0.261 198 E C -0.453 176.141 176.600 -0.010 0.000 1.088 198 E CA -0.369 56.021 56.400 -0.018 0.000 0.909 198 E CB 0.821 30.511 29.700 -0.018 0.000 1.112 198 E HN 0.449 nan 8.360 nan 0.000 0.425 199 M N 2.676 122.270 119.600 -0.009 0.000 2.219 199 M HA 0.046 4.526 4.480 0.000 0.000 0.353 199 M C 0.249 176.549 176.300 0.000 0.000 1.304 199 M CA 0.296 55.593 55.300 -0.005 0.000 1.115 199 M CB 0.486 33.081 32.600 -0.008 0.000 1.664 199 M HN 0.256 nan 8.290 nan 0.000 0.459 200 N N 1.622 120.325 118.700 0.005 0.000 2.529 200 N HA 0.118 4.858 4.740 0.000 0.000 0.231 200 N C -0.844 174.667 175.510 0.001 0.000 1.072 200 N CA 0.413 53.466 53.050 0.004 0.000 0.854 200 N CB 0.749 39.241 38.487 0.008 0.000 1.465 200 N HN 0.635 nan 8.380 nan 0.000 0.452 201 E N -0.054 120.149 120.200 0.004 0.000 2.363 201 E HA 0.385 4.735 4.350 0.000 0.000 0.281 201 E C -3.165 173.437 176.600 0.002 0.000 0.953 201 E CA -1.880 54.520 56.400 0.000 0.000 0.778 201 E CB 1.772 31.471 29.700 -0.002 0.000 1.220 201 E HN -0.188 nan 8.360 nan 0.000 0.431 202 P HA 0.046 nan 4.420 nan 0.000 0.264 202 P C -0.603 176.696 177.300 -0.001 0.000 1.183 202 P CA -0.088 63.009 63.100 -0.005 0.000 0.763 202 P CB 0.570 32.264 31.700 -0.010 0.000 0.807 203 V N 4.081 123.996 119.914 0.001 0.000 2.604 203 V HA 0.328 4.448 4.120 0.000 0.000 0.305 203 V C -0.054 176.037 176.094 -0.005 0.000 1.043 203 V CA -0.387 61.918 62.300 0.010 0.000 0.888 203 V CB 1.728 33.574 31.823 0.039 0.000 0.995 203 V HN 0.461 nan 8.190 nan 0.000 0.429 204 Q N 4.329 124.121 119.800 -0.012 0.000 2.333 204 Q HA 0.748 5.088 4.340 0.000 0.000 0.265 204 Q C -1.756 174.217 176.000 -0.045 0.000 0.989 204 Q CA -0.422 55.364 55.803 -0.027 0.000 0.842 204 Q CB 1.690 30.409 28.738 -0.032 0.000 1.262 204 Q HN 0.675 nan 8.270 nan 0.000 0.451 205 L N 1.519 122.705 121.223 -0.062 0.000 2.359 205 L HA 0.603 4.943 4.340 0.000 0.000 0.256 205 L C -0.648 176.014 176.870 -0.346 0.000 1.026 205 L CA -0.852 53.853 54.840 -0.226 0.000 0.828 205 L CB 2.885 44.782 42.059 -0.269 0.000 1.406 205 L HN 0.522 nan 8.230 nan 0.000 0.413 206 T N 1.085 115.313 114.554 -0.543 0.000 2.792 206 T HA 0.685 5.035 4.350 0.000 0.000 0.280 206 T C -1.092 173.237 174.700 -0.617 0.000 0.990 206 T CA -0.182 61.695 62.100 -0.371 0.000 0.960 206 T CB 0.500 69.256 68.868 -0.187 0.000 0.939 206 T HN 0.131 nan 8.240 nan 0.000 0.439 207 F N 1.129 121.137 119.950 0.096 0.000 2.611 207 F HA 0.723 5.250 4.527 0.000 0.000 0.324 207 F C 0.400 176.268 175.800 0.113 0.000 1.061 207 F CA -1.456 56.609 58.000 0.108 0.000 0.954 207 F CB 1.211 40.299 39.000 0.147 0.000 1.301 207 F HN 0.542 nan 8.300 nan 0.000 0.482 208 A N 1.891 124.915 122.820 0.338 0.000 2.362 208 A HA 0.412 4.732 4.320 0.000 0.000 0.276 208 A C 0.876 178.602 177.584 0.237 0.000 1.153 208 A CA -0.298 51.904 52.037 0.275 0.000 0.813 208 A CB 0.033 19.252 19.000 0.365 0.000 1.081 208 A HN 0.967 nan 8.150 nan 0.000 0.507 209 L N 2.036 123.345 121.223 0.143 0.000 2.131 209 L HA -0.146 4.194 4.340 0.000 0.000 0.210 209 L C 2.784 179.642 176.870 -0.019 0.000 1.092 209 L CA 1.472 56.345 54.840 0.054 0.000 0.759 209 L CB -0.268 41.803 42.059 0.020 0.000 0.903 209 L HN 0.951 nan 8.230 nan 0.000 0.435 210 R N -0.505 119.995 120.500 -0.001 0.000 2.090 210 R HA -0.188 4.152 4.340 0.000 0.000 0.228 210 R C 2.228 178.451 176.300 -0.128 0.000 1.110 210 R CA 1.466 57.491 56.100 -0.124 0.000 0.973 210 R CB -0.308 29.911 30.300 -0.134 0.000 0.869 210 R HN 0.271 nan 8.270 nan 0.000 0.440 211 Y N 0.815 121.095 120.300 -0.035 0.000 2.293 211 Y HA -0.110 4.440 4.550 0.000 0.000 0.291 211 Y C 2.198 177.675 175.900 -0.706 0.000 1.137 211 Y CA 1.112 59.103 58.100 -0.181 0.000 1.202 211 Y CB -0.067 38.301 38.460 -0.153 0.000 0.990 211 Y HN 0.017 nan 8.280 nan 0.000 0.537 212 L N -0.434 120.587 121.223 -0.336 0.000 2.179 212 L HA -0.146 4.194 4.340 0.000 0.000 0.208 212 L C 1.499 178.187 176.870 -0.303 0.000 1.096 212 L CA 0.741 55.360 54.840 -0.367 0.000 0.779 212 L CB -0.314 41.705 42.059 -0.068 0.000 0.922 212 L HN 0.233 nan 8.230 nan 0.000 0.443 213 N N -0.572 117.954 118.700 -0.291 0.000 2.467 213 N HA -0.036 4.704 4.740 0.000 0.000 0.184 213 N C 1.571 176.866 175.510 -0.358 0.000 1.106 213 N CA 0.684 53.553 53.050 -0.302 0.000 0.892 213 N CB 0.097 38.397 38.487 -0.312 0.000 0.969 213 N HN 0.201 nan 8.380 nan 0.000 0.454 214 F N 0.453 120.228 119.950 -0.292 0.000 2.128 214 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 214 F C 1.804 177.506 175.800 -0.163 0.000 1.100 214 F CA 0.844 58.717 58.000 -0.211 0.000 1.260 214 F CB -0.459 38.431 39.000 -0.184 0.000 1.009 214 F HN -0.070 nan 8.300 nan 0.000 0.476 215 F N 0.339 120.181 119.950 -0.180 0.000 2.171 215 F HA -0.147 4.380 4.527 -0.000 0.000 0.300 215 F C 2.732 178.310 175.800 -0.370 0.000 1.090 215 F CA 1.382 58.949 58.000 -0.721 0.000 1.293 215 F CB -2.312 36.357 39.000 -0.552 0.000 1.013 215 F HN 0.003 nan 8.300 nan 0.000 0.486 216 T N -2.582 111.996 114.554 0.039 0.000 3.155 216 T HA -0.129 4.221 4.350 0.000 0.000 0.264 216 T C 1.668 176.333 174.700 -0.058 0.000 1.160 216 T CA 0.663 62.790 62.100 0.045 0.000 1.075 216 T CB -0.351 68.510 68.868 -0.012 0.000 0.921 216 T HN -0.003 nan 8.240 nan 0.000 0.533 217 K N 1.177 121.536 120.400 -0.069 0.000 2.442 217 K HA 0.338 4.658 4.320 0.000 0.000 0.198 217 K C 2.091 178.648 176.600 -0.072 0.000 1.042 217 K CA 0.669 56.931 56.287 -0.042 0.000 0.958 217 K CB -0.446 32.072 32.500 0.030 0.000 0.766 217 K HN 0.529 nan 8.250 nan 0.000 0.474 218 A N -0.452 122.244 122.820 -0.206 0.000 2.218 218 A HA -0.004 4.316 4.320 0.000 0.000 0.209 218 A C 1.739 179.066 177.584 -0.427 0.000 1.168 218 A CA 0.863 52.679 52.037 -0.368 0.000 0.804 218 A CB -0.455 18.175 19.000 -0.618 0.000 0.834 218 A HN 0.228 nan 8.150 nan 0.000 0.482 219 T N 1.775 116.180 114.554 -0.249 0.000 2.685 219 T HA -0.141 4.209 4.350 0.000 0.000 0.268 219 T C -0.273 174.441 174.700 0.022 0.000 1.034 219 T CA 2.139 64.237 62.100 -0.004 0.000 1.149 219 T CB -1.278 67.622 68.868 0.053 0.000 0.860 219 T HN 0.448 nan 8.240 nan 0.000 0.449 220 P HA -0.009 nan 4.420 nan 0.000 0.218 220 P C 1.381 178.692 177.300 0.018 0.000 1.146 220 P CA 0.826 63.930 63.100 0.006 0.000 0.813 220 P CB -0.250 31.447 31.700 -0.006 0.000 0.778 221 L N -2.227 119.003 121.223 0.012 0.000 2.291 221 L HA 0.029 4.369 4.340 0.000 0.000 0.214 221 L C 1.012 177.928 176.870 0.075 0.000 1.120 221 L CA 0.646 55.505 54.840 0.032 0.000 0.799 221 L CB -0.057 42.013 42.059 0.018 0.000 0.925 221 L HN 0.024 nan 8.230 nan 0.000 0.446 222 S N -2.271 113.499 115.700 0.118 0.000 2.556 222 S HA 0.149 4.619 4.470 0.000 0.000 0.280 222 S C 0.559 175.241 174.600 0.137 0.000 1.141 222 S CA -0.151 58.128 58.200 0.131 0.000 0.883 222 S CB 1.337 64.645 63.200 0.180 0.000 1.103 222 S HN 0.118 nan 8.310 nan 0.000 0.453 223 S N 1.622 117.373 115.700 0.086 0.000 2.496 223 S HA 0.186 4.656 4.470 0.000 0.000 0.224 223 S C 0.807 175.446 174.600 0.065 0.000 0.996 223 S CA 0.762 59.005 58.200 0.071 0.000 0.927 223 S CB -0.574 62.651 63.200 0.042 0.000 0.774 223 S HN 1.223 nan 8.310 nan 0.000 0.524 224 T N -0.846 113.739 114.554 0.051 0.000 2.887 224 T HA 0.739 5.089 4.350 0.000 0.000 0.288 224 T C -0.668 174.003 174.700 -0.049 0.000 1.021 224 T CA -0.770 61.333 62.100 0.005 0.000 1.000 224 T CB 1.754 70.605 68.868 -0.028 0.000 1.034 224 T HN 0.086 nan 8.240 nan 0.000 0.467 225 V N 1.732 121.551 119.914 -0.158 0.000 2.881 225 V HA 0.896 5.016 4.120 0.000 0.000 0.316 225 V C -0.285 175.590 176.094 -0.366 0.000 1.070 225 V CA -0.202 61.833 62.300 -0.441 0.000 0.976 225 V CB 2.158 33.619 31.823 -0.602 0.000 1.038 225 V HN 1.378 nan 8.190 nan 0.000 0.446 226 T N 5.405 119.698 114.554 -0.436 0.000 2.937 226 T HA 0.586 4.936 4.350 0.000 0.000 0.297 226 T C -1.088 173.368 174.700 -0.407 0.000 0.991 226 T CA -0.601 61.291 62.100 -0.347 0.000 0.990 226 T CB 0.737 69.444 68.868 -0.268 0.000 0.991 226 T HN 0.608 nan 8.240 nan 0.000 0.440 227 L N 3.701 124.695 121.223 -0.381 0.000 2.307 227 L HA 0.801 5.141 4.340 0.000 0.000 0.282 227 L C 0.371 177.056 176.870 -0.309 0.000 1.051 227 L CA -1.003 53.612 54.840 -0.376 0.000 0.804 227 L CB 1.628 43.476 42.059 -0.352 0.000 1.197 227 L HN 0.803 nan 8.230 nan 0.000 0.431 228 S N 5.458 120.930 115.700 -0.379 0.000 2.594 228 S HA 0.872 5.342 4.470 0.000 0.000 0.296 228 S C -0.783 173.614 174.600 -0.338 0.000 1.124 228 S CA -0.760 57.184 58.200 -0.427 0.000 1.011 228 S CB 1.493 64.290 63.200 -0.673 0.000 1.016 228 S HN 0.708 nan 8.310 nan 0.000 0.485 229 M N 1.828 121.446 119.600 0.029 0.000 2.284 229 M HA 0.557 5.037 4.480 0.000 0.000 0.281 229 M C -1.451 175.024 176.300 0.293 0.000 1.083 229 M CA -0.631 54.809 55.300 0.234 0.000 0.965 229 M CB 1.858 34.554 32.600 0.161 0.000 1.717 229 M HN 0.384 nan 8.290 nan 0.000 0.479 230 S N 1.935 117.813 115.700 0.297 0.000 2.500 230 S HA 0.803 5.273 4.470 0.000 0.000 0.301 230 S C 0.041 174.710 174.600 0.114 0.000 1.092 230 S CA -0.657 57.623 58.200 0.133 0.000 1.030 230 S CB 2.020 65.228 63.200 0.014 0.000 1.031 230 S HN 0.976 nan 8.310 nan 0.000 0.483 231 A N 2.732 125.591 122.820 0.065 0.000 2.610 231 A HA 0.054 4.374 4.320 0.000 0.000 0.250 231 A C 0.725 178.327 177.584 0.031 0.000 0.978 231 A CA 0.730 52.787 52.037 0.033 0.000 0.827 231 A CB -0.508 18.498 19.000 0.010 0.000 0.867 231 A HN 0.978 nan 8.150 nan 0.000 0.495 232 D N -1.520 118.898 120.400 0.030 0.000 3.077 232 D HA -0.187 4.453 4.640 0.000 0.000 0.212 232 D C 0.142 176.471 176.300 0.048 0.000 1.125 232 D CA 1.607 55.623 54.000 0.026 0.000 0.970 232 D CB -2.141 38.663 40.800 0.007 0.000 1.110 232 D HN 1.433 nan 8.370 nan 0.000 0.419 233 V N -3.960 116.006 119.914 0.087 0.000 3.074 233 V HA 0.806 4.926 4.120 0.000 0.000 0.314 233 V C -2.563 173.669 176.094 0.229 0.000 1.117 233 V CA -1.786 60.590 62.300 0.126 0.000 1.014 233 V CB 2.237 34.113 31.823 0.089 0.000 1.057 233 V HN -0.284 nan 8.190 nan 0.000 0.438 234 P HA 0.211 nan 4.420 nan 0.000 0.267 234 P C -0.488 176.993 177.300 0.302 0.000 1.200 234 P CA 0.041 63.320 63.100 0.297 0.000 0.772 234 P CB 0.551 32.422 31.700 0.285 0.000 0.855 235 L N 3.921 125.253 121.223 0.182 0.000 2.418 235 L HA 0.350 4.690 4.340 0.000 0.000 0.265 235 L C -0.757 176.007 176.870 -0.177 0.000 1.143 235 L CA -0.195 54.607 54.840 -0.063 0.000 0.809 235 L CB 1.002 42.727 42.059 -0.556 0.000 1.124 235 L HN 0.091 nan 8.230 nan 0.000 0.456 236 V N 4.717 124.424 119.914 -0.346 0.000 2.487 236 V HA 0.451 4.571 4.120 0.000 0.000 0.298 236 V C -0.670 175.159 176.094 -0.442 0.000 1.028 236 V CA -0.708 61.269 62.300 -0.539 0.000 0.860 236 V CB 1.752 33.115 31.823 -0.767 0.000 0.991 236 V HN 0.561 nan 8.190 nan 0.000 0.427 237 V N 3.389 123.085 119.914 -0.363 0.000 2.357 237 V HA 0.522 4.642 4.120 0.000 0.000 0.284 237 V C -0.124 175.812 176.094 -0.262 0.000 1.018 237 V CA -0.556 61.568 62.300 -0.294 0.000 0.841 237 V CB 1.408 33.201 31.823 -0.050 0.000 0.991 237 V HN 0.954 nan 8.190 nan 0.000 0.437 238 E N 3.603 123.555 120.200 -0.413 0.000 2.165 238 E HA 0.504 4.854 4.350 0.000 0.000 0.266 238 E C -1.852 174.508 176.600 -0.399 0.000 0.889 238 E CA -0.693 55.514 56.400 -0.322 0.000 0.756 238 E CB 1.366 30.861 29.700 -0.341 0.000 1.131 238 E HN 0.697 nan 8.360 nan 0.000 0.411 239 Y N 3.247 123.527 120.300 -0.034 0.000 2.356 239 Y HA 0.279 4.829 4.550 0.000 0.000 0.334 239 Y C 0.133 176.042 175.900 0.015 0.000 0.958 239 Y CA -0.918 57.190 58.100 0.014 0.000 1.196 239 Y CB 1.266 39.774 38.460 0.081 0.000 1.137 239 Y HN 0.176 nan 8.280 nan 0.000 0.485 240 K N 4.915 125.392 120.400 0.129 0.000 2.292 240 K HA 0.263 4.583 4.320 0.000 0.000 0.290 240 K C -0.299 176.353 176.600 0.087 0.000 1.083 240 K CA -0.275 56.073 56.287 0.102 0.000 0.918 240 K CB 0.681 33.210 32.500 0.047 0.000 1.089 240 K HN 0.716 nan 8.250 nan 0.000 0.473 241 I N 3.665 124.275 120.570 0.067 0.000 2.624 241 I HA -0.090 4.080 4.170 0.000 0.000 0.307 241 I C 0.772 176.889 176.117 0.000 0.000 1.191 241 I CA 0.139 61.452 61.300 0.022 0.000 1.708 241 I CB -0.528 37.463 38.000 -0.016 0.000 1.521 241 I HN 0.572 nan 8.210 nan 0.000 0.805 242 A N 4.926 127.754 122.820 0.013 0.000 2.512 242 A HA -0.210 4.110 4.320 0.000 0.000 0.276 242 A C 0.797 178.370 177.584 -0.018 0.000 0.917 242 A CA 0.270 52.308 52.037 0.002 0.000 1.061 242 A CB -0.457 18.544 19.000 0.002 0.000 0.761 242 A HN 0.818 nan 8.150 nan 0.000 0.396 243 D N 1.173 121.564 120.400 -0.015 0.000 2.802 243 D HA -0.185 4.455 4.640 0.000 0.000 0.229 243 D C 0.520 176.788 176.300 -0.052 0.000 1.203 243 D CA 1.743 55.727 54.000 -0.026 0.000 0.712 243 D CB -0.567 40.220 40.800 -0.022 0.000 0.973 243 D HN 0.690 nan 8.370 nan 0.000 0.407 244 M N -2.267 117.297 119.600 -0.060 0.000 1.522 244 M HA 0.140 4.620 4.480 0.000 0.000 0.255 244 M C 0.865 177.100 176.300 -0.109 0.000 0.862 244 M CA 0.775 56.013 55.300 -0.103 0.000 0.959 244 M CB 0.543 33.057 32.600 -0.143 0.000 1.945 244 M HN 0.330 nan 8.290 nan 0.000 0.749 245 G N 0.263 109.002 108.800 -0.101 0.000 2.404 245 G HA2 0.321 4.281 3.960 0.000 0.000 0.253 245 G HA3 0.321 4.281 3.960 0.000 0.000 0.253 245 G C -1.807 173.024 174.900 -0.115 0.000 1.253 245 G CA -0.351 44.626 45.100 -0.205 0.000 0.917 245 G HN 0.491 nan 8.290 nan 0.000 0.480 246 H N -1.669 117.379 119.070 -0.037 0.000 3.017 246 H HA 0.746 5.302 4.556 0.000 0.000 0.346 246 H C -2.101 173.184 175.328 -0.072 0.000 1.286 246 H CA -0.912 55.111 56.048 -0.041 0.000 1.120 246 H CB 2.108 31.838 29.762 -0.053 0.000 1.860 246 H HN 0.756 nan 8.280 nan 0.000 0.542 247 L N 1.753 123.048 121.223 0.120 0.000 2.343 247 L HA 0.389 4.729 4.340 0.000 0.000 0.278 247 L C -0.788 176.004 176.870 -0.129 0.000 0.996 247 L CA -0.387 54.413 54.840 -0.065 0.000 0.831 247 L CB 1.301 43.274 42.059 -0.143 0.000 1.232 247 L HN 0.581 nan 8.230 nan 0.000 0.413 248 K N 5.268 125.536 120.400 -0.221 0.000 2.339 248 K HA 0.416 4.736 4.320 0.000 0.000 0.264 248 K C -1.561 174.787 176.600 -0.420 0.000 0.986 248 K CA -0.485 55.619 56.287 -0.305 0.000 0.866 248 K CB 1.334 33.676 32.500 -0.264 0.000 1.103 248 K HN 0.346 nan 8.250 nan 0.000 0.441 249 Y N 2.267 122.353 120.300 -0.357 0.000 2.383 249 Y HA 0.207 4.757 4.550 -0.000 0.000 0.344 249 Y C -0.351 175.223 175.900 -0.544 0.000 0.986 249 Y CA -0.452 57.286 58.100 -0.602 0.000 1.175 249 Y CB 0.503 38.102 38.460 -1.435 0.000 1.152 249 Y HN 0.413 nan 8.280 nan 0.000 0.511 250 Y N 3.465 123.667 120.300 -0.163 0.000 2.342 250 Y HA 0.519 5.069 4.550 0.000 0.000 0.334 250 Y C -0.620 175.320 175.900 0.067 0.000 1.067 250 Y CA -1.081 56.985 58.100 -0.056 0.000 1.128 250 Y CB 1.488 39.932 38.460 -0.026 0.000 1.200 250 Y HN 0.403 nan 8.280 nan 0.000 0.464 251 L N 3.375 124.743 121.223 0.242 0.000 2.415 251 L HA 0.726 5.066 4.340 0.000 0.000 0.268 251 L C -0.260 176.748 176.870 0.229 0.000 0.984 251 L CA -0.998 53.986 54.840 0.241 0.000 0.853 251 L CB 0.598 42.799 42.059 0.236 0.000 1.215 251 L HN 0.720 nan 8.230 nan 0.000 0.419 252 A N 7.398 130.324 122.820 0.176 0.000 2.603 252 A HA 0.400 4.720 4.320 0.000 0.000 0.235 252 A C -2.260 175.493 177.584 0.282 0.000 1.035 252 A CA -0.114 52.032 52.037 0.182 0.000 0.755 252 A CB -0.923 18.128 19.000 0.085 0.000 0.954 252 A HN 0.599 nan 8.150 nan 0.000 0.511 253 P HA 0.344 nan 4.420 nan 0.000 0.280 253 P C -1.008 176.293 177.300 0.001 0.000 1.272 253 P CA -0.658 62.505 63.100 0.105 0.000 0.819 253 P CB 0.931 32.592 31.700 -0.065 0.000 1.122 254 K N 1.050 121.393 120.400 -0.096 0.000 2.299 254 K HA 0.365 4.685 4.320 0.000 0.000 0.268 254 K C -0.210 176.340 176.600 -0.082 0.000 1.075 254 K CA -0.679 55.578 56.287 -0.050 0.000 0.936 254 K CB 0.181 32.666 32.500 -0.024 0.000 1.228 254 K HN 0.351 nan 8.250 nan 0.000 0.454 255 I N 2.618 123.159 120.570 -0.048 0.000 2.577 255 I HA 0.090 4.260 4.170 0.000 0.000 0.305 255 I C -0.017 176.082 176.117 -0.031 0.000 0.986 255 I CA -1.027 60.243 61.300 -0.050 0.000 1.189 255 I CB 1.222 39.202 38.000 -0.035 0.000 1.355 255 I HN 0.551 nan 8.210 nan 0.000 0.476 256 E N 4.023 124.205 120.200 -0.030 0.000 2.436 256 E HA 0.124 4.474 4.350 0.000 0.000 0.262 256 E C -1.092 175.501 176.600 -0.011 0.000 1.063 256 E CA -0.057 56.332 56.400 -0.019 0.000 0.944 256 E CB 0.359 30.048 29.700 -0.019 0.000 0.950 256 E HN 0.462 nan 8.360 nan 0.000 0.444 257 D N 1.795 122.191 120.400 -0.006 0.000 2.469 257 D HA 0.270 4.910 4.640 0.000 0.000 0.251 257 D C -0.974 175.325 176.300 -0.002 0.000 1.173 257 D CA -0.427 53.572 54.000 -0.002 0.000 0.882 257 D CB 0.643 41.444 40.800 0.001 0.000 1.129 257 D HN 0.463 nan 8.370 nan 0.000 0.549 258 E N 1.499 121.698 120.200 -0.002 0.000 2.391 258 E HA 0.155 4.505 4.350 0.000 0.000 0.256 258 E C -0.476 176.124 176.600 -0.001 0.000 0.975 258 E CA -0.484 55.915 56.400 -0.002 0.000 0.881 258 E CB 0.592 30.291 29.700 -0.003 0.000 1.728 258 E HN 0.318 nan 8.360 nan 0.000 0.446 259 E N 0.719 120.918 120.200 -0.001 0.000 3.299 259 E HA 0.301 4.651 4.350 0.000 0.000 0.294 259 E C 0.308 176.907 176.600 -0.001 0.000 1.160 259 E CA 0.235 56.635 56.400 -0.001 0.000 1.241 259 E CB -0.703 28.996 29.700 -0.001 0.000 1.046 259 E HN 0.575 nan 8.360 nan 0.000 0.460 260 G N 0.000 108.799 108.800 -0.001 0.000 5.446 260 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 260 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 260 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 260 G HN 0.000 nan 8.290 nan 0.000 0.925