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 3p87_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDXXDTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQXXXXXX XXXAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIE 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 F N 4.753 124.622 119.950 -0.134 0.000 2.436 2 F HA 0.760 5.287 4.527 0.000 0.000 0.340 2 F C -0.947 174.723 175.800 -0.217 0.000 1.113 2 F CA -0.274 57.602 58.000 -0.207 0.000 1.022 2 F CB 1.103 39.990 39.000 -0.189 0.000 1.128 2 F HN 0.680 nan 8.300 nan 0.000 0.466 3 E N 4.813 124.428 120.200 -0.975 0.000 2.313 3 E HA 0.647 4.997 4.350 0.000 0.000 0.280 3 E C -2.092 173.963 176.600 -0.908 0.000 0.898 3 E CA -0.694 55.157 56.400 -0.915 0.000 0.803 3 E CB 1.364 30.805 29.700 -0.432 0.000 1.286 3 E HN 0.886 nan 8.360 nan 0.000 0.401 4 A N 4.837 127.109 122.820 -0.914 0.000 2.335 4 A HA 0.607 4.927 4.320 0.000 0.000 0.304 4 A C -0.854 176.663 177.584 -0.111 0.000 1.118 4 A CA -0.722 51.034 52.037 -0.468 0.000 0.757 4 A CB 1.143 19.826 19.000 -0.528 0.000 1.188 4 A HN 0.624 nan 8.150 nan 0.000 0.460 5 R N 2.494 123.043 120.500 0.081 0.000 2.338 5 R HA 0.624 4.964 4.340 0.000 0.000 0.317 5 R C -1.746 174.746 176.300 0.320 0.000 0.968 5 R CA -0.597 55.596 56.100 0.155 0.000 0.849 5 R CB 0.960 31.308 30.300 0.081 0.000 1.128 5 R HN 0.560 nan 8.270 nan 0.000 0.448 6 L N 6.376 127.765 121.223 0.276 0.000 2.342 6 L HA 0.264 4.604 4.340 0.000 0.000 0.276 6 L C 0.214 177.146 176.870 0.104 0.000 0.997 6 L CA -0.232 54.727 54.840 0.198 0.000 0.838 6 L CB 2.025 44.200 42.059 0.193 0.000 1.224 6 L HN 0.642 nan 8.230 nan 0.000 0.416 7 V N 2.671 122.624 119.914 0.065 0.000 2.427 7 V HA -0.077 4.043 4.120 0.000 0.000 0.248 7 V C 1.122 177.230 176.094 0.023 0.000 1.051 7 V CA 1.149 63.475 62.300 0.043 0.000 1.048 7 V CB -0.678 31.165 31.823 0.033 0.000 0.666 7 V HN 0.718 nan 8.190 nan 0.000 0.456 8 Q N 0.722 120.525 119.800 0.004 0.000 2.566 8 Q HA 0.261 4.601 4.340 0.000 0.000 0.221 8 Q C 1.407 177.404 176.000 -0.004 0.000 1.195 8 Q CA 0.450 56.248 55.803 -0.009 0.000 0.967 8 Q CB 1.003 29.726 28.738 -0.026 0.000 1.337 8 Q HN 0.514 nan 8.270 nan 0.000 0.553 9 G N 1.558 110.358 108.800 -0.000 0.000 2.442 9 G HA2 -0.323 3.638 3.960 0.000 0.000 0.219 9 G HA3 -0.323 3.638 3.960 0.000 0.000 0.219 9 G C 1.537 176.418 174.900 -0.032 0.000 1.141 9 G CA 1.165 46.259 45.100 -0.010 0.000 0.763 9 G HN 0.626 nan 8.290 nan 0.000 0.554 10 S N 1.045 116.722 115.700 -0.037 0.000 2.372 10 S HA -0.221 4.250 4.470 0.000 0.000 0.227 10 S C 2.289 176.879 174.600 -0.017 0.000 1.044 10 S CA 1.441 59.620 58.200 -0.035 0.000 1.050 10 S CB -0.554 62.629 63.200 -0.027 0.000 0.901 10 S HN 0.375 nan 8.310 nan 0.000 0.447 11 I N 0.820 121.384 120.570 -0.011 0.000 2.113 11 I HA -0.207 3.963 4.170 0.000 0.000 0.242 11 I C 2.608 178.740 176.117 0.026 0.000 1.064 11 I CA 1.563 62.861 61.300 -0.004 0.000 1.320 11 I CB -0.444 37.537 38.000 -0.032 0.000 1.028 11 I HN 0.298 nan 8.210 nan 0.000 0.406 12 L N 0.681 121.931 121.223 0.044 0.000 2.093 12 L HA -0.170 4.171 4.340 0.000 0.000 0.208 12 L C 2.367 179.278 176.870 0.068 0.000 1.085 12 L CA 1.798 56.694 54.840 0.093 0.000 0.755 12 L CB -0.621 41.511 42.059 0.120 0.000 0.904 12 L HN 0.097 nan 8.230 nan 0.000 0.435 13 K N -0.562 119.846 120.400 0.013 0.000 2.002 13 K HA -0.194 4.126 4.320 0.000 0.000 0.209 13 K C 2.053 178.661 176.600 0.014 0.000 1.048 13 K CA 1.751 58.030 56.287 -0.012 0.000 0.930 13 K CB -0.224 32.241 32.500 -0.058 0.000 0.714 13 K HN 0.256 nan 8.250 nan 0.000 0.438 14 K N 0.671 121.078 120.400 0.012 0.000 2.063 14 K HA -0.126 4.195 4.320 0.000 0.000 0.208 14 K C 2.143 178.764 176.600 0.035 0.000 1.048 14 K CA 1.297 57.593 56.287 0.015 0.000 0.928 14 K CB -0.243 32.261 32.500 0.007 0.000 0.713 14 K HN -0.050 nan 8.250 nan 0.000 0.442 15 V N 1.473 121.420 119.914 0.056 0.000 2.343 15 V HA -0.226 3.894 4.120 0.000 0.000 0.247 15 V C 2.148 178.307 176.094 0.109 0.000 1.051 15 V CA 1.402 63.749 62.300 0.078 0.000 1.036 15 V CB -0.309 31.583 31.823 0.116 0.000 0.654 15 V HN 0.232 nan 8.190 nan 0.000 0.451 16 L N -0.291 121.011 121.223 0.132 0.000 2.156 16 L HA -0.038 4.302 4.340 0.000 0.000 0.208 16 L C 2.407 179.335 176.870 0.098 0.000 1.095 16 L CA 1.713 56.640 54.840 0.146 0.000 0.770 16 L CB -0.811 41.333 42.059 0.141 0.000 0.914 16 L HN 0.294 nan 8.230 nan 0.000 0.439 17 E N -0.656 119.584 120.200 0.067 0.000 2.208 17 E HA -0.042 4.308 4.350 0.000 0.000 0.193 17 E C 2.125 178.767 176.600 0.070 0.000 0.988 17 E CA 1.009 57.441 56.400 0.054 0.000 0.828 17 E CB -0.092 29.626 29.700 0.031 0.000 0.763 17 E HN 0.508 nan 8.360 nan 0.000 0.478 18 A N 0.318 123.185 122.820 0.078 0.000 2.016 18 A HA 0.001 4.321 4.320 0.000 0.000 0.217 18 A C 2.180 179.875 177.584 0.185 0.000 1.162 18 A CA 0.627 52.734 52.037 0.116 0.000 0.662 18 A CB -0.161 18.896 19.000 0.095 0.000 0.812 18 A HN 0.137 nan 8.150 nan 0.000 0.450 19 L N -0.655 120.646 121.223 0.130 0.000 2.269 19 L HA -0.033 4.307 4.340 0.000 0.000 0.200 19 L C 2.469 179.389 176.870 0.083 0.000 1.069 19 L CA 1.111 56.018 54.840 0.112 0.000 0.804 19 L CB -0.371 41.732 42.059 0.074 0.000 0.987 19 L HN 0.485 nan 8.230 nan 0.000 0.468 20 K N -0.049 120.398 120.400 0.078 0.000 2.189 20 K HA -0.252 4.068 4.320 0.000 0.000 0.207 20 K C 1.134 177.737 176.600 0.006 0.000 1.046 20 K CA 2.161 58.478 56.287 0.051 0.000 0.928 20 K CB -0.428 32.106 32.500 0.056 0.000 0.720 20 K HN 0.282 nan 8.250 nan 0.000 0.458 21 D N 0.110 120.511 120.400 0.001 0.000 2.323 21 D HA -0.036 4.604 4.640 0.000 0.000 0.209 21 D C 1.697 177.762 176.300 -0.390 0.000 0.973 21 D CA 0.617 54.567 54.000 -0.082 0.000 0.874 21 D CB 0.222 41.076 40.800 0.091 0.000 0.930 21 D HN 0.199 nan 8.370 nan 0.000 0.521 22 L N 0.542 121.616 121.223 -0.250 0.000 2.269 22 L HA 0.235 4.576 4.340 0.000 0.000 0.200 22 L C 0.580 177.373 176.870 -0.129 0.000 1.069 22 L CA 0.717 55.394 54.840 -0.272 0.000 0.804 22 L CB 0.263 42.355 42.059 0.054 0.000 0.987 22 L HN -0.113 nan 8.230 nan 0.000 0.468 23 I N -3.685 116.856 120.570 -0.047 0.000 2.608 23 I HA 0.452 4.622 4.170 0.000 0.000 0.295 23 I C 0.005 176.121 176.117 -0.002 0.000 1.049 23 I CA -0.665 60.622 61.300 -0.020 0.000 1.063 23 I CB 1.710 39.706 38.000 -0.007 0.000 1.248 23 I HN -0.097 nan 8.210 nan 0.000 0.424 24 N N 2.600 121.303 118.700 0.005 0.000 2.432 24 N HA 0.120 4.860 4.740 0.000 0.000 0.174 24 N C -0.432 175.107 175.510 0.048 0.000 1.037 24 N CA 0.455 53.519 53.050 0.023 0.000 0.892 24 N CB 0.403 38.900 38.487 0.015 0.000 1.049 24 N HN 0.686 nan 8.380 nan 0.000 0.442 25 E N -0.213 120.015 120.200 0.045 0.000 2.263 25 E HA 0.722 5.072 4.350 0.000 0.000 0.268 25 E C -1.357 175.277 176.600 0.056 0.000 0.884 25 E CA -0.540 55.899 56.400 0.065 0.000 0.766 25 E CB 2.584 32.313 29.700 0.050 0.000 1.196 25 E HN 0.201 nan 8.360 nan 0.000 0.416 26 A N 1.498 124.377 122.820 0.098 0.000 2.549 26 A HA 0.567 4.887 4.320 0.000 0.000 0.297 26 A C -1.124 176.523 177.584 0.104 0.000 1.061 26 A CA -0.766 51.293 52.037 0.036 0.000 0.690 26 A CB 1.303 20.263 19.000 -0.068 0.000 1.287 26 A HN 0.751 nan 8.150 nan 0.000 0.402 27 C N 2.089 121.402 119.300 0.020 0.000 2.347 27 C HA 0.692 5.152 4.460 0.000 0.000 0.353 27 C C -0.921 174.075 174.990 0.009 0.000 1.273 27 C CA -0.525 58.539 59.018 0.076 0.000 1.861 27 C CB -1.289 26.468 27.740 0.029 0.000 2.420 27 C HN 0.597 nan 8.230 nan 0.000 0.542 28 W N 5.498 126.780 121.300 -0.030 0.000 2.311 28 W HA 0.334 4.994 4.660 0.000 0.000 0.317 28 W C 0.065 176.539 176.519 -0.075 0.000 1.065 28 W CA -0.397 56.923 57.345 -0.042 0.000 1.364 28 W CB 0.399 29.841 29.460 -0.030 0.000 1.233 28 W HN 0.600 nan 8.180 nan 0.000 0.409 29 D N 4.644 125.072 120.400 0.047 0.000 2.339 29 D HA 0.169 4.809 4.640 0.000 0.000 0.241 29 D C 0.086 176.369 176.300 -0.029 0.000 1.183 29 D CA -0.035 53.962 54.000 -0.006 0.000 0.859 29 D CB 1.346 42.127 40.800 -0.032 0.000 1.067 29 D HN 0.055 nan 8.370 nan 0.000 0.484 30 I N 1.866 122.376 120.570 -0.099 0.000 2.359 30 I HA 0.255 4.425 4.170 0.000 0.000 0.294 30 I C 0.784 176.839 176.117 -0.104 0.000 0.987 30 I CA -0.604 60.577 61.300 -0.199 0.000 1.225 30 I CB 1.023 38.660 38.000 -0.606 0.000 1.366 30 I HN 0.248 nan 8.210 nan 0.000 0.466 31 S N 2.541 118.240 115.700 -0.001 0.000 2.638 31 S HA 0.390 4.860 4.470 0.000 0.000 0.274 31 S C 0.608 175.313 174.600 0.175 0.000 1.157 31 S CA -0.577 57.652 58.200 0.049 0.000 0.826 31 S CB 1.534 64.748 63.200 0.023 0.000 1.139 31 S HN 0.442 nan 8.310 nan 0.000 0.474 32 S N 1.448 117.242 115.700 0.157 0.000 2.420 32 S HA -0.163 4.307 4.470 0.000 0.000 0.237 32 S C 2.003 176.698 174.600 0.159 0.000 1.023 32 S CA 1.803 60.136 58.200 0.222 0.000 0.991 32 S CB -0.773 62.499 63.200 0.121 0.000 0.792 32 S HN 0.981 nan 8.310 nan 0.000 0.488 33 S N 0.495 116.229 115.700 0.056 0.000 2.414 33 S HA 0.437 4.908 4.470 0.000 0.000 0.227 33 S C 1.115 175.631 174.600 -0.141 0.000 1.022 33 S CA 0.464 58.646 58.200 -0.029 0.000 0.958 33 S CB -0.174 63.020 63.200 -0.011 0.000 0.797 33 S HN 0.803 nan 8.310 nan 0.000 0.493 34 G N -0.092 108.632 108.800 -0.127 0.000 2.339 34 G HA2 0.283 4.243 3.960 0.000 0.000 0.275 34 G HA3 0.283 4.243 3.960 0.000 0.000 0.275 34 G C -1.535 173.382 174.900 0.029 0.000 1.323 34 G CA -0.460 44.521 45.100 -0.197 0.000 0.927 34 G HN 0.502 nan 8.290 nan 0.000 0.486 35 V N 2.037 122.012 119.914 0.103 0.000 2.465 35 V HA 0.563 4.683 4.120 0.000 0.000 0.279 35 V C -0.345 175.768 176.094 0.032 0.000 1.045 35 V CA -0.750 61.631 62.300 0.135 0.000 0.938 35 V CB 1.314 33.337 31.823 0.333 0.000 0.986 35 V HN 0.601 nan 8.190 nan 0.000 0.467 36 N N 4.400 123.084 118.700 -0.027 0.000 2.249 36 N HA 0.661 5.401 4.740 0.000 0.000 0.296 36 N C -1.365 174.027 175.510 -0.196 0.000 1.051 36 N CA -0.459 52.528 53.050 -0.106 0.000 0.815 36 N CB 3.066 41.509 38.487 -0.074 0.000 1.487 36 N HN 0.593 nan 8.380 nan 0.000 0.475 37 L N 1.181 122.235 121.223 -0.283 0.000 2.470 37 L HA 0.416 4.756 4.340 0.000 0.000 0.268 37 L C -1.355 175.358 176.870 -0.262 0.000 0.964 37 L CA -0.365 54.241 54.840 -0.390 0.000 0.839 37 L CB 2.126 43.741 42.059 -0.740 0.000 1.276 37 L HN 0.524 nan 8.230 nan 0.000 0.403 38 Q N 3.532 123.211 119.800 -0.202 0.000 2.350 38 Q HA 0.535 4.875 4.340 0.000 0.000 0.255 38 Q C -1.859 174.067 176.000 -0.123 0.000 0.951 38 Q CA -0.239 55.479 55.803 -0.141 0.000 0.751 38 Q CB 1.995 30.670 28.738 -0.105 0.000 1.296 38 Q HN 0.614 nan 8.270 nan 0.000 0.453 39 S N 4.139 119.771 115.700 -0.114 0.000 2.540 39 S HA 0.723 5.193 4.470 0.000 0.000 0.275 39 S C -0.771 173.790 174.600 -0.065 0.000 1.123 39 S CA -0.804 57.343 58.200 -0.089 0.000 0.907 39 S CB 1.242 64.387 63.200 -0.092 0.000 1.081 39 S HN 0.732 nan 8.310 nan 0.000 0.476 40 M N 3.168 122.724 119.600 -0.072 0.000 2.528 40 M HA 0.590 5.070 4.480 0.000 0.000 0.318 40 M C -0.220 176.031 176.300 -0.081 0.000 1.195 40 M CA -0.658 54.603 55.300 -0.066 0.000 1.000 40 M CB 1.036 33.578 32.600 -0.097 0.000 1.615 40 M HN 0.687 nan 8.290 nan 0.000 0.469 41 D N 1.685 122.072 120.400 -0.022 0.000 2.377 41 D HA 0.100 4.740 4.640 0.000 0.000 0.245 41 D C 0.658 176.908 176.300 -0.082 0.000 1.196 41 D CA 0.053 54.055 54.000 0.003 0.000 0.962 41 D CB 0.886 41.773 40.800 0.143 0.000 1.127 41 D HN 0.859 nan 8.370 nan 0.000 0.471 42 S N 0.546 116.239 115.700 -0.012 0.000 2.402 42 S HA -0.184 4.286 4.470 0.000 0.000 0.233 42 S C 1.735 176.437 174.600 0.170 0.000 1.030 42 S CA 1.074 59.295 58.200 0.035 0.000 1.003 42 S CB -0.422 62.811 63.200 0.056 0.000 0.813 42 S HN 0.476 nan 8.310 nan 0.000 0.477 43 S N 0.247 116.069 115.700 0.204 0.000 2.593 43 S HA 0.128 4.598 4.470 0.000 0.000 0.217 43 S C -0.040 174.741 174.600 0.301 0.000 0.966 43 S CA -0.324 58.041 58.200 0.273 0.000 0.914 43 S CB -0.455 62.928 63.200 0.305 0.000 0.776 43 S HN 0.632 nan 8.310 nan 0.000 0.523 44 H N -0.834 118.277 119.070 0.068 0.000 2.713 44 H HA -0.125 4.430 4.556 -0.000 0.000 0.311 44 H C 0.462 175.802 175.328 0.020 0.000 1.175 44 H CA 0.530 56.603 56.048 0.042 0.000 1.143 44 H CB -1.662 28.120 29.762 0.033 0.000 1.434 44 H HN 0.262 nan 8.280 nan 0.000 0.418 45 V N -0.500 119.452 119.914 0.064 0.000 3.480 45 V HA 0.038 4.158 4.120 0.000 0.000 0.263 45 V C 0.768 176.851 176.094 -0.018 0.000 1.442 45 V CA 1.121 63.399 62.300 -0.037 0.000 1.053 45 V CB 1.210 32.911 31.823 -0.203 0.000 0.846 45 V HN 0.523 nan 8.190 nan 0.000 0.440 46 S N -0.121 115.617 115.700 0.063 0.000 2.599 46 S HA 0.809 5.279 4.470 0.000 0.000 0.294 46 S C -1.195 173.514 174.600 0.181 0.000 1.094 46 S CA -0.566 57.768 58.200 0.223 0.000 0.931 46 S CB 2.690 66.180 63.200 0.484 0.000 1.093 46 S HN 0.152 nan 8.310 nan 0.000 0.488 47 L N 1.973 123.312 121.223 0.193 0.000 2.408 47 L HA 0.760 5.100 4.340 0.000 0.000 0.268 47 L C -1.484 175.452 176.870 0.111 0.000 0.986 47 L CA -0.823 54.084 54.840 0.111 0.000 0.820 47 L CB 2.015 44.091 42.059 0.028 0.000 1.303 47 L HN 0.765 nan 8.230 nan 0.000 0.411 48 V N 2.331 122.246 119.914 0.002 0.000 2.483 48 V HA 0.593 4.713 4.120 0.000 0.000 0.295 48 V C -0.538 175.481 176.094 -0.125 0.000 1.035 48 V CA -0.629 61.585 62.300 -0.144 0.000 0.896 48 V CB 1.363 33.059 31.823 -0.211 0.000 0.986 48 V HN 0.722 nan 8.190 nan 0.000 0.447 49 Q N 3.461 123.175 119.800 -0.144 0.000 2.294 49 Q HA 0.501 4.841 4.340 0.000 0.000 0.264 49 Q C -1.971 173.955 176.000 -0.123 0.000 0.992 49 Q CA -0.580 55.177 55.803 -0.076 0.000 0.747 49 Q CB 2.147 30.939 28.738 0.090 0.000 1.262 49 Q HN 0.826 nan 8.270 nan 0.000 0.452 50 L N 3.024 124.127 121.223 -0.200 0.000 2.317 50 L HA 0.688 5.028 4.340 0.000 0.000 0.281 50 L C -1.056 175.668 176.870 -0.243 0.000 1.024 50 L CA 0.215 54.914 54.840 -0.235 0.000 0.810 50 L CB 2.148 44.020 42.059 -0.311 0.000 1.240 50 L HN 0.478 nan 8.230 nan 0.000 0.427 51 T N 6.443 120.791 114.554 -0.344 0.000 2.949 51 T HA 0.518 4.868 4.350 0.000 0.000 0.300 51 T C -0.693 173.853 174.700 -0.256 0.000 0.988 51 T CA -0.223 61.669 62.100 -0.347 0.000 0.993 51 T CB 0.724 69.263 68.868 -0.549 0.000 0.984 51 T HN 0.452 nan 8.240 nan 0.000 0.442 52 L N 3.800 124.980 121.223 -0.071 0.000 2.324 52 L HA 0.492 4.832 4.340 0.000 0.000 0.274 52 L C 0.498 177.432 176.870 0.106 0.000 1.012 52 L CA -0.832 54.026 54.840 0.029 0.000 0.859 52 L CB 1.119 43.305 42.059 0.212 0.000 1.224 52 L HN 0.369 nan 8.230 nan 0.000 0.429 53 R N 0.838 121.337 120.500 -0.001 0.000 2.537 53 R HA 0.021 4.362 4.340 0.000 0.000 0.280 53 R C 1.510 177.842 176.300 0.052 0.000 1.058 53 R CA 0.234 56.327 56.100 -0.012 0.000 1.057 53 R CB 0.955 31.233 30.300 -0.038 0.000 0.973 53 R HN 0.761 nan 8.270 nan 0.000 0.438 54 S N 1.992 117.598 115.700 -0.157 0.000 2.402 54 S HA -0.225 4.245 4.470 0.000 0.000 0.233 54 S C 1.202 175.824 174.600 0.037 0.000 1.030 54 S CA 1.422 59.383 58.200 -0.400 0.000 1.003 54 S CB -0.134 62.568 63.200 -0.830 0.000 0.813 54 S HN 0.622 nan 8.310 nan 0.000 0.477 55 E N 1.672 121.881 120.200 0.015 0.000 2.333 55 E HA 0.092 4.442 4.350 0.000 0.000 0.198 55 E C 2.021 178.646 176.600 0.041 0.000 1.007 55 E CA 0.860 57.284 56.400 0.040 0.000 0.845 55 E CB -0.873 28.834 29.700 0.011 0.000 0.766 55 E HN 0.715 nan 8.360 nan 0.000 0.507 56 G N -0.625 108.180 108.800 0.009 0.000 2.712 56 G HA2 -0.017 3.943 3.960 0.000 0.000 0.212 56 G HA3 -0.017 3.943 3.960 0.000 0.000 0.212 56 G C -0.017 174.764 174.900 -0.198 0.000 1.142 56 G CA -0.168 44.851 45.100 -0.135 0.000 0.789 56 G HN 0.048 nan 8.290 nan 0.000 0.535 57 F N -0.069 119.899 119.950 0.031 0.000 2.397 57 F HA 0.353 4.880 4.527 0.000 0.000 0.331 57 F C 1.205 177.053 175.800 0.080 0.000 1.090 57 F CA -1.212 56.840 58.000 0.086 0.000 1.065 57 F CB 1.707 40.817 39.000 0.183 0.000 1.184 57 F HN 0.015 nan 8.300 nan 0.000 0.499 58 D N 0.388 120.932 120.400 0.241 0.000 2.117 58 D HA -0.106 4.534 4.640 0.000 0.000 0.197 58 D C 0.165 176.562 176.300 0.161 0.000 0.987 58 D CA 1.479 55.571 54.000 0.153 0.000 0.829 58 D CB 0.205 41.070 40.800 0.109 0.000 0.961 58 D HN 0.427 nan 8.370 nan 0.000 0.460 59 T N -0.809 113.860 114.554 0.191 0.000 2.848 59 T HA 0.402 4.752 4.350 0.000 0.000 0.285 59 T C -1.639 173.163 174.700 0.171 0.000 0.995 59 T CA -0.472 61.707 62.100 0.132 0.000 0.970 59 T CB 1.501 70.398 68.868 0.048 0.000 0.976 59 T HN 0.062 nan 8.240 nan 0.000 0.441 60 Y N 2.661 122.959 120.300 -0.003 0.000 2.362 60 Y HA 0.590 5.140 4.550 0.000 0.000 0.326 60 Y C -0.652 175.235 175.900 -0.023 0.000 1.083 60 Y CA -0.872 57.196 58.100 -0.055 0.000 1.073 60 Y CB 1.195 39.641 38.460 -0.024 0.000 1.211 60 Y HN 0.604 nan 8.280 nan 0.000 0.433 61 R N 5.114 125.341 120.500 -0.455 0.000 2.574 61 R HA 0.761 5.101 4.340 0.000 0.000 0.288 61 R C -2.172 173.952 176.300 -0.293 0.000 1.004 61 R CA -0.543 55.405 56.100 -0.253 0.000 0.895 61 R CB 1.531 31.730 30.300 -0.168 0.000 1.191 61 R HN 0.772 nan 8.270 nan 0.000 0.444 62 C N 5.586 124.823 119.300 -0.104 0.000 3.078 62 C HA 0.330 4.790 4.460 0.000 0.000 0.320 62 C C 0.353 175.353 174.990 0.016 0.000 1.039 62 C CA -0.643 58.369 59.018 -0.010 0.000 1.386 62 C CB 0.371 28.114 27.740 0.006 0.000 1.836 62 C HN 0.998 nan 8.230 nan 0.000 0.514 63 D N 2.246 122.652 120.400 0.010 0.000 2.077 63 D HA 0.088 4.728 4.640 0.000 0.000 0.196 63 D C 1.358 177.664 176.300 0.011 0.000 0.986 63 D CA 1.720 55.726 54.000 0.009 0.000 0.829 63 D CB 0.142 40.943 40.800 0.002 0.000 0.983 63 D HN 0.797 nan 8.370 nan 0.000 0.453 64 R N 0.600 121.105 120.500 0.008 0.000 2.637 64 R HA 0.401 4.741 4.340 0.000 0.000 0.291 64 R C -0.211 176.082 176.300 -0.012 0.000 0.963 64 R CA -0.613 55.488 56.100 0.001 0.000 0.901 64 R CB -0.436 29.864 30.300 0.000 0.000 1.160 64 R HN 0.135 nan 8.270 nan 0.000 0.457 65 N N 1.494 120.185 118.700 -0.016 0.000 2.468 65 N HA 0.198 4.938 4.740 0.000 0.000 0.265 65 N C -0.678 174.806 175.510 -0.044 0.000 1.199 65 N CA 0.140 53.171 53.050 -0.032 0.000 0.928 65 N CB 0.547 39.024 38.487 -0.017 0.000 1.059 65 N HN 0.446 nan 8.380 nan 0.000 0.467 66 L N 1.577 122.751 121.223 -0.082 0.000 2.334 66 L HA 0.653 4.993 4.340 0.000 0.000 0.273 66 L C -0.049 176.790 176.870 -0.052 0.000 1.013 66 L CA -0.826 53.971 54.840 -0.073 0.000 0.816 66 L CB 1.750 43.742 42.059 -0.113 0.000 1.278 66 L HN 0.482 nan 8.230 nan 0.000 0.431 67 A N 4.076 126.885 122.820 -0.017 0.000 2.646 67 A HA 0.668 4.988 4.320 0.000 0.000 0.312 67 A C -0.567 177.038 177.584 0.035 0.000 1.245 67 A CA -0.464 51.579 52.037 0.011 0.000 0.755 67 A CB 0.369 19.373 19.000 0.006 0.000 1.132 67 A HN 0.684 nan 8.150 nan 0.000 0.458 68 M N 2.248 121.890 119.600 0.070 0.000 2.080 68 M HA 0.373 4.853 4.480 0.000 0.000 0.350 68 M C 0.790 177.170 176.300 0.134 0.000 1.173 68 M CA -0.198 55.148 55.300 0.077 0.000 1.052 68 M CB 1.579 34.204 32.600 0.042 0.000 1.577 68 M HN 0.660 nan 8.290 nan 0.000 0.455 69 G N 3.412 112.267 108.800 0.090 0.000 2.396 69 G HA2 0.444 4.404 3.960 0.000 0.000 0.292 69 G HA3 0.444 4.404 3.960 0.000 0.000 0.292 69 G C -0.490 174.472 174.900 0.103 0.000 1.106 69 G CA -0.300 44.861 45.100 0.101 0.000 1.055 69 G HN 0.543 nan 8.290 nan 0.000 0.424 70 V N 3.649 123.666 119.914 0.171 0.000 2.581 70 V HA 0.297 4.417 4.120 0.000 0.000 0.303 70 V C -0.048 176.127 176.094 0.135 0.000 1.041 70 V CA -1.327 61.050 62.300 0.128 0.000 0.907 70 V CB 1.956 33.836 31.823 0.095 0.000 0.994 70 V HN 0.747 nan 8.190 nan 0.000 0.442 71 N N 4.128 122.875 118.700 0.079 0.000 2.437 71 N HA 0.246 4.986 4.740 0.000 0.000 0.243 71 N C 0.866 176.426 175.510 0.084 0.000 1.041 71 N CA -0.176 52.917 53.050 0.073 0.000 0.940 71 N CB 1.204 39.718 38.487 0.045 0.000 1.133 71 N HN 0.679 nan 8.380 nan 0.000 0.506 72 L N 2.231 123.526 121.223 0.120 0.000 2.187 72 L HA -0.166 4.174 4.340 0.000 0.000 0.213 72 L C 1.839 178.761 176.870 0.085 0.000 1.100 72 L CA 1.077 56.000 54.840 0.139 0.000 0.765 72 L CB -0.466 41.688 42.059 0.157 0.000 0.904 72 L HN 0.495 nan 8.230 nan 0.000 0.437 73 T N -1.086 113.503 114.554 0.058 0.000 2.737 73 T HA -0.122 4.229 4.350 0.000 0.000 0.265 73 T C 2.162 176.879 174.700 0.028 0.000 1.038 73 T CA 1.573 63.696 62.100 0.039 0.000 1.144 73 T CB -0.045 68.841 68.868 0.030 0.000 0.866 73 T HN 0.289 nan 8.240 nan 0.000 0.434 74 S N 1.234 116.950 115.700 0.026 0.000 2.368 74 S HA 0.019 4.490 4.470 0.000 0.000 0.225 74 S C 2.041 176.641 174.600 0.001 0.000 1.030 74 S CA 0.936 59.144 58.200 0.013 0.000 0.999 74 S CB -0.362 62.846 63.200 0.015 0.000 0.844 74 S HN 0.374 nan 8.310 nan 0.000 0.459 75 M N 0.942 120.544 119.600 0.004 0.000 2.229 75 M HA -0.081 4.399 4.480 0.000 0.000 0.264 75 M C 2.303 178.602 176.300 -0.001 0.000 1.063 75 M CA 1.072 56.362 55.300 -0.018 0.000 1.114 75 M CB -0.195 32.381 32.600 -0.040 0.000 1.387 75 M HN 0.318 nan 8.290 nan 0.000 0.420 76 S N 0.337 116.049 115.700 0.020 0.000 2.368 76 S HA -0.133 4.337 4.470 0.000 0.000 0.224 76 S C 1.734 176.327 174.600 -0.012 0.000 1.029 76 S CA 1.306 59.516 58.200 0.017 0.000 0.988 76 S CB -0.052 63.167 63.200 0.032 0.000 0.838 76 S HN 0.469 nan 8.310 nan 0.000 0.462 77 K N 0.546 120.937 120.400 -0.014 0.000 2.063 77 K HA -0.038 4.282 4.320 0.000 0.000 0.208 77 K C 2.015 178.571 176.600 -0.073 0.000 1.048 77 K CA 1.598 57.867 56.287 -0.029 0.000 0.928 77 K CB -0.330 32.162 32.500 -0.013 0.000 0.713 77 K HN 0.415 nan 8.250 nan 0.000 0.442 78 I N 1.125 121.640 120.570 -0.091 0.000 2.179 78 I HA -0.292 3.878 4.170 0.000 0.000 0.242 78 I C 2.202 178.260 176.117 -0.098 0.000 1.088 78 I CA 1.245 62.428 61.300 -0.194 0.000 1.357 78 I CB -0.207 37.707 38.000 -0.144 0.000 1.051 78 I HN 0.158 nan 8.210 nan 0.000 0.409 79 L N 0.304 121.510 121.223 -0.028 0.000 2.201 79 L HA -0.169 4.172 4.340 0.000 0.000 0.212 79 L C 2.442 179.197 176.870 -0.193 0.000 1.105 79 L CA 0.838 55.631 54.840 -0.078 0.000 0.775 79 L CB -0.496 41.543 42.059 -0.034 0.000 0.913 79 L HN 0.178 nan 8.230 nan 0.000 0.440 80 K N -0.267 120.058 120.400 -0.124 0.000 2.280 80 K HA -0.112 4.208 4.320 0.000 0.000 0.202 80 K C 1.913 178.433 176.600 -0.132 0.000 1.047 80 K CA 1.023 57.244 56.287 -0.110 0.000 0.942 80 K CB -0.582 31.882 32.500 -0.061 0.000 0.739 80 K HN 0.414 nan 8.250 nan 0.000 0.457 81 C N 0.889 120.096 119.300 -0.155 0.000 2.522 81 C HA 0.202 4.662 4.460 0.000 0.000 0.271 81 C C 1.318 176.207 174.990 -0.168 0.000 1.425 81 C CA -0.658 58.309 59.018 -0.086 0.000 1.751 81 C CB -1.131 26.545 27.740 -0.106 0.000 1.775 81 C HN 0.255 nan 8.230 nan 0.000 0.557 82 A N 0.888 123.372 122.820 -0.559 0.000 2.301 82 A HA 0.587 4.907 4.320 0.000 0.000 0.298 82 A C 0.663 178.023 177.584 -0.373 0.000 1.185 82 A CA 0.158 51.684 52.037 -0.852 0.000 0.830 82 A CB 0.158 18.245 19.000 -1.523 0.000 1.112 82 A HN 0.459 nan 8.150 nan 0.000 0.508 83 G N 1.022 109.685 108.800 -0.228 0.000 2.491 83 G HA2 0.219 4.179 3.960 0.000 0.000 0.242 83 G HA3 0.219 4.179 3.960 0.000 0.000 0.242 83 G C 0.551 175.378 174.900 -0.121 0.000 1.266 83 G CA -0.482 44.546 45.100 -0.120 0.000 0.844 83 G HN 0.801 nan 8.290 nan 0.000 0.571 84 N N 0.915 119.566 118.700 -0.081 0.000 2.430 84 N HA -0.132 4.608 4.740 0.000 0.000 0.186 84 N C 1.813 177.294 175.510 -0.048 0.000 1.032 84 N CA 1.391 54.402 53.050 -0.064 0.000 0.893 84 N CB 0.263 38.724 38.487 -0.044 0.000 0.957 84 N HN 0.797 nan 8.380 nan 0.000 0.442 85 E N 0.870 121.046 120.200 -0.040 0.000 2.489 85 E HA 0.044 4.394 4.350 0.000 0.000 0.204 85 E C 0.108 176.698 176.600 -0.016 0.000 1.006 85 E CA -0.185 56.202 56.400 -0.022 0.000 0.936 85 E CB -0.020 29.673 29.700 -0.011 0.000 1.002 85 E HN 0.205 nan 8.360 nan 0.000 0.488 86 D N -0.266 120.114 120.400 -0.032 0.000 2.419 86 D HA 0.212 4.853 4.640 0.000 0.000 0.236 86 D C -0.130 176.182 176.300 0.020 0.000 1.165 86 D CA 0.034 54.030 54.000 -0.007 0.000 0.882 86 D CB 0.852 41.623 40.800 -0.047 0.000 1.201 86 D HN 0.283 nan 8.370 nan 0.000 0.443 87 I N 2.185 122.794 120.570 0.064 0.000 2.304 87 I HA 0.216 4.386 4.170 0.000 0.000 0.291 87 I C 0.175 176.378 176.117 0.143 0.000 1.018 87 I CA -0.227 61.123 61.300 0.083 0.000 1.260 87 I CB 0.684 38.727 38.000 0.071 0.000 1.390 87 I HN 0.096 nan 8.210 nan 0.000 0.475 88 I N 5.889 126.554 120.570 0.159 0.000 2.353 88 I HA 0.332 4.502 4.170 0.000 0.000 0.293 88 I C -0.142 176.082 176.117 0.177 0.000 0.992 88 I CA -0.257 61.190 61.300 0.245 0.000 1.268 88 I CB 1.269 39.428 38.000 0.264 0.000 1.387 88 I HN 0.498 nan 8.210 nan 0.000 0.478 89 T N 7.167 121.796 114.554 0.126 0.000 2.779 89 T HA 0.568 4.918 4.350 0.000 0.000 0.280 89 T C -0.254 174.422 174.700 -0.040 0.000 0.987 89 T CA -0.548 61.564 62.100 0.020 0.000 0.966 89 T CB 1.195 70.047 68.868 -0.027 0.000 0.933 89 T HN 0.276 nan 8.240 nan 0.000 0.442 90 L N 3.449 124.601 121.223 -0.119 0.000 2.296 90 L HA 0.682 5.022 4.340 0.000 0.000 0.286 90 L C 0.245 176.853 176.870 -0.437 0.000 1.023 90 L CA -0.791 53.944 54.840 -0.175 0.000 0.812 90 L CB 1.481 43.525 42.059 -0.026 0.000 1.223 90 L HN 0.439 nan 8.230 nan 0.000 0.421 91 R N 2.892 123.225 120.500 -0.279 0.000 2.515 91 R HA 0.818 5.158 4.340 0.000 0.000 0.291 91 R C -1.657 174.588 176.300 -0.092 0.000 1.046 91 R CA -0.285 55.639 56.100 -0.294 0.000 0.914 91 R CB 1.994 32.163 30.300 -0.219 0.000 1.191 91 R HN 0.765 nan 8.270 nan 0.000 0.435 92 A N 3.372 126.202 122.820 0.018 0.000 2.539 92 A HA 0.652 4.972 4.320 0.000 0.000 0.296 92 A C -1.419 176.209 177.584 0.074 0.000 1.073 92 A CA -0.839 51.258 52.037 0.100 0.000 0.700 92 A CB 1.858 20.989 19.000 0.219 0.000 1.296 92 A HN 0.642 nan 8.150 nan 0.000 0.405 93 E N 0.356 120.577 120.200 0.035 0.000 2.277 93 E HA 0.542 4.892 4.350 0.000 0.000 0.266 93 E C -0.023 176.587 176.600 0.017 0.000 0.901 93 E CA -0.038 56.374 56.400 0.019 0.000 0.782 93 E CB 1.446 31.145 29.700 -0.002 0.000 1.228 93 E HN 0.832 nan 8.360 nan 0.000 0.424 98 T N -1.675 112.875 114.554 -0.006 0.000 2.865 98 T HA 0.660 5.010 4.350 0.000 0.000 0.294 98 T C -1.537 173.155 174.700 -0.014 0.000 1.119 98 T CA -0.567 61.526 62.100 -0.012 0.000 1.007 98 T CB 2.143 71.002 68.868 -0.016 0.000 1.225 98 T HN 1.009 nan 8.240 nan 0.000 0.515 99 L N 1.579 122.787 121.223 -0.026 0.000 2.341 99 L HA 0.862 5.202 4.340 0.000 0.000 0.278 99 L C -0.372 176.472 176.870 -0.044 0.000 1.005 99 L CA -0.774 54.047 54.840 -0.031 0.000 0.818 99 L CB 1.148 43.168 42.059 -0.065 0.000 1.259 99 L HN 1.105 nan 8.230 nan 0.000 0.418 100 A N 5.749 128.538 122.820 -0.052 0.000 2.276 100 A HA 0.760 5.080 4.320 0.000 0.000 0.316 100 A C -1.259 176.263 177.584 -0.103 0.000 1.229 100 A CA -0.417 51.573 52.037 -0.078 0.000 0.851 100 A CB 0.381 19.329 19.000 -0.087 0.000 1.165 100 A HN 0.637 nan 8.150 nan 0.000 0.513 101 L N 3.003 124.145 121.223 -0.136 0.000 2.325 101 L HA 0.534 4.874 4.340 0.000 0.000 0.281 101 L C -0.510 176.132 176.870 -0.380 0.000 1.004 101 L CA -0.337 54.379 54.840 -0.208 0.000 0.823 101 L CB 1.896 43.829 42.059 -0.210 0.000 1.236 101 L HN 0.392 nan 8.230 nan 0.000 0.415 102 V N 3.634 123.385 119.914 -0.271 0.000 2.409 102 V HA 0.453 4.573 4.120 0.000 0.000 0.291 102 V C -0.728 175.343 176.094 -0.039 0.000 1.020 102 V CA -0.453 61.711 62.300 -0.227 0.000 0.848 102 V CB 1.317 33.074 31.823 -0.111 0.000 0.990 102 V HN 0.344 nan 8.190 nan 0.000 0.430 103 F N 2.609 122.610 119.950 0.085 0.000 2.334 103 F HA 0.487 5.014 4.527 0.000 0.000 0.367 103 F C 0.734 176.562 175.800 0.048 0.000 1.115 103 F CA -1.422 56.622 58.000 0.073 0.000 1.116 103 F CB 0.741 39.806 39.000 0.108 0.000 1.230 103 F HN 0.475 nan 8.300 nan 0.000 0.484 104 E N 2.245 122.572 120.200 0.211 0.000 2.115 104 E HA 0.559 4.909 4.350 0.000 0.000 0.282 104 E C -0.416 176.246 176.600 0.102 0.000 0.987 104 E CA -0.661 55.810 56.400 0.118 0.000 0.797 104 E CB 1.493 31.239 29.700 0.077 0.000 1.086 104 E HN 0.622 nan 8.360 nan 0.000 0.397 105 A N 5.337 128.208 122.820 0.085 0.000 2.320 105 A HA 0.279 4.599 4.320 0.000 0.000 0.287 105 A C -1.469 176.139 177.584 0.040 0.000 1.181 105 A CA -1.183 50.890 52.037 0.059 0.000 0.831 105 A CB 0.261 19.296 19.000 0.057 0.000 1.102 105 A HN 0.462 nan 8.150 nan 0.000 0.513 106 P HA -0.041 nan 4.420 nan 0.000 0.215 106 P C 1.012 178.323 177.300 0.018 0.000 1.157 106 P CA 1.652 64.766 63.100 0.022 0.000 0.856 106 P CB -0.018 31.692 31.700 0.017 0.000 0.786 107 N N -0.776 117.933 118.700 0.015 0.000 2.413 107 N HA 0.371 5.111 4.740 0.000 0.000 0.207 107 N C 0.828 176.347 175.510 0.014 0.000 1.206 107 N CA 0.947 54.004 53.050 0.012 0.000 0.832 107 N CB -0.507 37.986 38.487 0.009 0.000 1.037 107 N HN 0.597 nan 8.380 nan 0.000 0.467 108 Q N -2.587 117.223 119.800 0.018 0.000 2.702 108 Q HA 0.681 5.021 4.340 0.000 0.000 0.289 108 Q C -0.275 175.737 176.000 0.020 0.000 0.923 108 Q CA 0.070 55.883 55.803 0.018 0.000 0.787 108 Q CB -0.419 28.332 28.738 0.021 0.000 1.476 108 Q HN 0.946 nan 8.270 nan 0.000 0.402 109 E N -0.317 119.893 120.200 0.017 0.000 2.320 109 E HA 0.521 4.872 4.350 0.000 0.000 0.234 109 E C 0.395 177.005 176.600 0.017 0.000 1.290 109 E CA 0.411 56.819 56.400 0.014 0.000 1.545 109 E CB -0.628 29.077 29.700 0.009 0.000 1.379 109 E HN 1.295 nan 8.360 nan 0.000 0.437 110 K N -0.023 120.393 120.400 0.026 0.000 2.185 110 K HA 0.734 5.054 4.320 0.000 0.000 0.269 110 K C -0.563 176.063 176.600 0.044 0.000 0.987 110 K CA -0.491 55.816 56.287 0.034 0.000 0.865 110 K CB 1.599 34.126 32.500 0.045 0.000 1.090 110 K HN 0.391 nan 8.250 nan 0.000 0.450 111 V N 2.312 122.245 119.914 0.031 0.000 2.443 111 V HA 0.418 4.538 4.120 0.000 0.000 0.293 111 V C -0.319 175.780 176.094 0.009 0.000 1.021 111 V CA -0.874 61.443 62.300 0.029 0.000 0.848 111 V CB 1.700 33.524 31.823 0.002 0.000 0.998 111 V HN 0.905 nan 8.190 nan 0.000 0.424 112 S N 3.435 119.170 115.700 0.057 0.000 2.462 112 S HA 0.542 5.012 4.470 0.000 0.000 0.294 112 S C -0.746 173.740 174.600 -0.191 0.000 1.144 112 S CA -0.418 57.779 58.200 -0.004 0.000 1.088 112 S CB 1.211 64.625 63.200 0.358 0.000 1.009 112 S HN 0.822 nan 8.310 nan 0.000 0.484 113 D N 2.032 122.184 120.400 -0.413 0.000 2.575 113 D HA 0.338 4.979 4.640 0.000 0.000 0.250 113 D C -1.706 174.251 176.300 -0.572 0.000 1.279 113 D CA -0.323 53.443 54.000 -0.390 0.000 0.925 113 D CB 0.540 41.192 40.800 -0.247 0.000 1.261 113 D HN 0.377 nan 8.370 nan 0.000 0.567 114 Y N 0.945 121.065 120.300 -0.301 0.000 2.377 114 Y HA 0.556 5.106 4.550 0.000 0.000 0.339 114 Y C 0.885 176.683 175.900 -0.170 0.000 1.011 114 Y CA -0.757 57.216 58.100 -0.212 0.000 1.093 114 Y CB 1.892 40.215 38.460 -0.229 0.000 1.201 114 Y HN 0.370 nan 8.280 nan 0.000 0.455 115 E N 3.930 124.139 120.200 0.015 0.000 2.141 115 E HA 0.486 4.836 4.350 0.000 0.000 0.259 115 E C -1.130 175.477 176.600 0.011 0.000 0.883 115 E CA -0.828 55.565 56.400 -0.013 0.000 0.744 115 E CB 1.482 31.160 29.700 -0.037 0.000 1.150 115 E HN 0.752 nan 8.360 nan 0.000 0.420 116 M N 2.591 122.191 119.600 -0.001 0.000 2.144 116 M HA 0.374 4.854 4.480 0.000 0.000 0.356 116 M C -0.382 175.911 176.300 -0.011 0.000 1.217 116 M CA -0.494 54.804 55.300 -0.004 0.000 1.087 116 M CB 0.624 33.208 32.600 -0.027 0.000 1.609 116 M HN 0.334 nan 8.290 nan 0.000 0.467 117 K N 4.919 125.318 120.400 -0.002 0.000 2.412 117 K HA 0.273 4.593 4.320 0.000 0.000 0.281 117 K C -0.754 175.845 176.600 -0.002 0.000 1.027 117 K CA 0.035 56.321 56.287 -0.001 0.000 0.989 117 K CB 0.511 33.014 32.500 0.005 0.000 0.935 117 K HN 0.667 nan 8.250 nan 0.000 0.475 118 L N 3.441 124.664 121.223 -0.000 0.000 2.416 118 L HA 0.556 4.896 4.340 0.000 0.000 0.263 118 L C 0.258 177.137 176.870 0.015 0.000 1.065 118 L CA -0.973 53.871 54.840 0.006 0.000 0.798 118 L CB 0.791 42.853 42.059 0.005 0.000 1.267 118 L HN 0.656 nan 8.230 nan 0.000 0.467 119 M N -1.672 117.943 119.600 0.024 0.000 2.618 119 M HA 0.514 4.994 4.480 0.000 0.000 0.281 119 M C -1.799 174.518 176.300 0.028 0.000 1.267 119 M CA -0.888 54.427 55.300 0.025 0.000 0.845 119 M CB 2.298 34.916 32.600 0.029 0.000 1.732 119 M HN 0.190 nan 8.290 nan 0.000 0.461 120 D N 2.670 123.085 120.400 0.024 0.000 2.316 120 D HA 0.463 5.104 4.640 0.000 0.000 0.245 120 D C -1.098 175.217 176.300 0.026 0.000 1.171 120 D CA 0.057 54.071 54.000 0.023 0.000 0.856 120 D CB 1.424 42.235 40.800 0.018 0.000 1.090 120 D HN 0.525 nan 8.370 nan 0.000 0.476 121 L N 3.439 124.679 121.223 0.029 0.000 2.283 121 L HA 0.207 4.547 4.340 0.000 0.000 0.281 121 L C -0.197 176.685 176.870 0.021 0.000 1.033 121 L CA -0.641 54.216 54.840 0.028 0.000 0.848 121 L CB 0.989 43.069 42.059 0.035 0.000 1.226 121 L HN 0.072 nan 8.230 nan 0.000 0.429 122 D N 3.949 124.360 120.400 0.020 0.000 2.524 122 D HA 0.296 4.937 4.640 0.000 0.000 0.222 122 D C -0.046 176.265 176.300 0.019 0.000 1.142 122 D CA 0.109 54.120 54.000 0.017 0.000 0.973 122 D CB 1.065 41.875 40.800 0.018 0.000 1.025 122 D HN 0.049 nan 8.370 nan 0.000 0.519 123 V N -0.249 119.673 119.914 0.014 0.000 3.166 123 V HA 0.346 4.466 4.120 0.000 0.000 0.317 123 V C 0.569 176.669 176.094 0.009 0.000 1.136 123 V CA -1.250 61.058 62.300 0.012 0.000 1.035 123 V CB 2.089 33.911 31.823 -0.001 0.000 1.110 123 V HN 0.184 nan 8.190 nan 0.000 0.450 124 E N 1.301 121.508 120.200 0.012 0.000 2.217 124 E HA 0.126 4.476 4.350 0.000 0.000 0.279 124 E C -0.584 176.010 176.600 -0.010 0.000 1.068 124 E CA -0.213 56.195 56.400 0.014 0.000 0.882 124 E CB 0.475 30.200 29.700 0.043 0.000 1.039 124 E HN 0.535 nan 8.360 nan 0.000 0.418 125 Q N 4.533 124.326 119.800 -0.012 0.000 2.296 125 Q HA 0.303 4.643 4.340 0.000 0.000 0.257 125 Q C -0.604 175.378 176.000 -0.029 0.000 0.942 125 Q CA -0.199 55.589 55.803 -0.026 0.000 0.939 125 Q CB 1.149 29.873 28.738 -0.022 0.000 1.198 125 Q HN 0.524 nan 8.270 nan 0.000 0.429 126 L N 1.028 122.223 121.223 -0.046 0.000 2.365 126 L HA 0.634 4.974 4.340 0.000 0.000 0.273 126 L C 0.380 177.205 176.870 -0.076 0.000 1.000 126 L CA -1.004 53.803 54.840 -0.056 0.000 0.819 126 L CB 1.948 43.969 42.059 -0.062 0.000 1.284 126 L HN 0.577 nan 8.230 nan 0.000 0.418 127 G N 3.077 111.835 108.800 -0.071 0.000 2.335 127 G HA2 0.671 4.631 3.960 0.000 0.000 0.316 127 G HA3 0.671 4.631 3.960 0.000 0.000 0.316 127 G C -0.649 174.191 174.900 -0.100 0.000 1.129 127 G CA -0.402 44.653 45.100 -0.075 0.000 0.899 127 G HN 0.470 nan 8.290 nan 0.000 0.448 128 I N 4.303 124.796 120.570 -0.128 0.000 2.306 128 I HA 0.228 4.398 4.170 0.000 0.000 0.288 128 I C -1.626 174.448 176.117 -0.071 0.000 1.036 128 I CA -1.671 59.533 61.300 -0.161 0.000 1.221 128 I CB 1.676 39.467 38.000 -0.348 0.000 1.385 128 I HN 0.316 nan 8.210 nan 0.000 0.472 129 P HA 0.077 nan 4.420 nan 0.000 0.276 129 P C -0.313 176.989 177.300 0.003 0.000 1.243 129 P CA -0.332 62.755 63.100 -0.022 0.000 0.768 129 P CB 0.905 32.587 31.700 -0.030 0.000 0.856 130 E N 3.337 123.550 120.200 0.021 0.000 2.161 130 E HA -0.005 4.345 4.350 0.000 0.000 0.263 130 E C 0.005 176.607 176.600 0.004 0.000 1.185 130 E CA 0.031 56.461 56.400 0.050 0.000 0.938 130 E CB 0.435 30.165 29.700 0.050 0.000 1.023 130 E HN 0.512 nan 8.360 nan 0.000 0.433 131 Q N 1.521 121.296 119.800 -0.042 0.000 2.293 131 Q HA 0.616 4.956 4.340 0.000 0.000 0.216 131 Q C -0.340 175.520 176.000 -0.234 0.000 1.003 131 Q CA -0.868 54.836 55.803 -0.165 0.000 0.995 131 Q CB 0.452 29.040 28.738 -0.251 0.000 1.172 131 Q HN 0.278 nan 8.270 nan 0.000 0.518 132 E N 0.334 120.371 120.200 -0.272 0.000 2.179 132 E HA 0.447 4.797 4.350 0.000 0.000 0.275 132 E C -1.807 174.598 176.600 -0.324 0.000 0.945 132 E CA -0.734 55.558 56.400 -0.180 0.000 0.792 132 E CB 0.695 30.350 29.700 -0.075 0.000 1.125 132 E HN 0.449 nan 8.360 nan 0.000 0.397 133 Y N 0.821 121.121 120.300 -0.000 0.000 2.387 133 Y HA 0.321 4.871 4.550 -0.000 0.000 0.330 133 Y C 1.798 177.697 175.900 -0.001 0.000 1.133 133 Y CA -0.505 57.597 58.100 0.004 0.000 1.152 133 Y CB 2.401 40.860 38.460 -0.001 0.000 1.215 133 Y HN 0.544 nan 8.280 nan 0.000 0.466 134 S N 0.059 115.844 115.700 0.142 0.000 2.419 134 S HA -0.069 4.401 4.470 0.000 0.000 0.233 134 S C 0.051 174.694 174.600 0.072 0.000 1.016 134 S CA 0.775 59.022 58.200 0.079 0.000 0.974 134 S CB -0.176 63.061 63.200 0.063 0.000 0.786 134 S HN 0.609 nan 8.310 nan 0.000 0.492 135 C N 0.656 120.013 119.300 0.095 0.000 2.686 135 C HA 0.655 5.115 4.460 0.000 0.000 0.318 135 C C -0.609 174.393 174.990 0.019 0.000 1.160 135 C CA -0.849 58.194 59.018 0.042 0.000 1.396 135 C CB 1.630 29.382 27.740 0.020 0.000 1.924 135 C HN 0.097 nan 8.230 nan 0.000 0.471 136 V N 3.928 123.833 119.914 -0.015 0.000 2.419 136 V HA 0.390 4.510 4.120 0.000 0.000 0.287 136 V C -0.436 175.615 176.094 -0.071 0.000 1.017 136 V CA -0.371 61.892 62.300 -0.062 0.000 0.844 136 V CB 1.493 33.288 31.823 -0.048 0.000 1.011 136 V HN 0.677 nan 8.190 nan 0.000 0.429 137 V N 4.811 124.667 119.914 -0.096 0.000 2.407 137 V HA 0.477 4.597 4.120 0.000 0.000 0.278 137 V C 0.176 176.200 176.094 -0.117 0.000 1.037 137 V CA -0.661 61.590 62.300 -0.081 0.000 0.900 137 V CB 1.670 33.462 31.823 -0.051 0.000 0.983 137 V HN 0.776 nan 8.190 nan 0.000 0.459 138 K N 7.112 127.458 120.400 -0.089 0.000 2.274 138 K HA 0.793 5.113 4.320 0.000 0.000 0.262 138 K C -0.863 175.693 176.600 -0.073 0.000 0.961 138 K CA -0.495 55.728 56.287 -0.106 0.000 0.833 138 K CB 1.527 33.976 32.500 -0.085 0.000 1.102 138 K HN 0.904 nan 8.250 nan 0.000 0.436 139 M N 1.739 121.284 119.600 -0.092 0.000 2.721 139 M HA 0.513 4.993 4.480 0.000 0.000 0.271 139 M C -2.873 173.404 176.300 -0.038 0.000 1.259 139 M CA -2.261 53.016 55.300 -0.039 0.000 0.835 139 M CB 2.190 34.795 32.600 0.008 0.000 1.689 139 M HN 0.138 nan 8.290 nan 0.000 0.470 140 P HA 0.135 nan 4.420 nan 0.000 0.267 140 P C 0.397 177.726 177.300 0.048 0.000 1.209 140 P CA 0.003 63.113 63.100 0.017 0.000 0.763 140 P CB 0.887 32.602 31.700 0.024 0.000 0.816 141 S N 2.556 118.292 115.700 0.061 0.000 2.387 141 S HA -0.175 4.295 4.470 0.000 0.000 0.230 141 S C 2.158 176.866 174.600 0.179 0.000 1.035 141 S CA 1.469 59.759 58.200 0.150 0.000 1.014 141 S CB -1.603 61.735 63.200 0.230 0.000 0.836 141 S HN 0.524 nan 8.310 nan 0.000 0.466 142 G N 1.355 110.217 108.800 0.104 0.000 2.402 142 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 142 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 142 G C 1.306 176.225 174.900 0.032 0.000 1.162 142 G CA 0.810 45.946 45.100 0.060 0.000 0.777 142 G HN 0.640 nan 8.290 nan 0.000 0.539 143 E N -0.494 119.730 120.200 0.039 0.000 2.058 143 E HA -0.188 4.162 4.350 0.000 0.000 0.194 143 E C 2.051 178.646 176.600 -0.008 0.000 0.997 143 E CA 1.116 57.524 56.400 0.013 0.000 0.801 143 E CB -0.339 29.381 29.700 0.032 0.000 0.746 143 E HN 0.326 nan 8.360 nan 0.000 0.450 144 F N 0.883 120.761 119.950 -0.119 0.000 2.095 144 F HA -0.142 4.385 4.527 0.000 0.000 0.298 144 F C 2.048 177.749 175.800 -0.164 0.000 1.104 144 F CA 1.667 59.559 58.000 -0.181 0.000 1.232 144 F CB -0.752 38.178 39.000 -0.115 0.000 0.987 144 F HN 0.118 nan 8.300 nan 0.000 0.475 145 A N -0.022 122.719 122.820 -0.132 0.000 1.933 145 A HA -0.193 4.127 4.320 0.000 0.000 0.218 145 A C 2.220 179.651 177.584 -0.254 0.000 1.175 145 A CA 1.771 53.682 52.037 -0.210 0.000 0.628 145 A CB -0.709 18.264 19.000 -0.046 0.000 0.814 145 A HN 0.393 nan 8.150 nan 0.000 0.444 146 R N 0.101 120.487 120.500 -0.189 0.000 2.066 146 R HA 0.014 4.355 4.340 0.000 0.000 0.232 146 R C 1.827 177.974 176.300 -0.255 0.000 1.131 146 R CA 1.663 57.656 56.100 -0.177 0.000 0.955 146 R CB -0.712 29.524 30.300 -0.108 0.000 0.851 146 R HN 0.537 nan 8.270 nan 0.000 0.432 147 I N -0.249 120.131 120.570 -0.317 0.000 2.091 147 I HA -0.455 3.715 4.170 0.000 0.000 0.239 147 I C 2.293 178.147 176.117 -0.439 0.000 1.061 147 I CA 1.696 62.758 61.300 -0.397 0.000 1.317 147 I CB -0.408 37.239 38.000 -0.589 0.000 1.031 147 I HN 0.279 nan 8.210 nan 0.000 0.401 148 C N -0.007 118.948 119.300 -0.576 0.000 2.413 148 C HA -0.172 4.288 4.460 0.000 0.000 0.276 148 C C 2.959 177.705 174.990 -0.406 0.000 1.248 148 C CA 0.929 59.636 59.018 -0.517 0.000 1.742 148 C CB -1.276 26.066 27.740 -0.663 0.000 2.017 148 C HN 0.440 nan 8.230 nan 0.000 0.481 149 R N 0.889 121.155 120.500 -0.389 0.000 2.066 149 R HA -0.108 4.232 4.340 0.000 0.000 0.232 149 R C 1.749 177.686 176.300 -0.606 0.000 1.131 149 R CA 1.834 57.696 56.100 -0.397 0.000 0.955 149 R CB -0.291 29.839 30.300 -0.283 0.000 0.851 149 R HN 0.468 nan 8.270 nan 0.000 0.432 150 D N 0.549 120.667 120.400 -0.470 0.000 2.087 150 D HA -0.180 4.461 4.640 0.000 0.000 0.192 150 D C 1.888 177.960 176.300 -0.379 0.000 0.993 150 D CA 1.306 55.046 54.000 -0.433 0.000 0.828 150 D CB -0.308 40.368 40.800 -0.207 0.000 0.968 150 D HN 0.237 nan 8.370 nan 0.000 0.448 151 L N 0.682 121.747 121.223 -0.262 0.000 2.265 151 L HA -0.123 4.217 4.340 0.000 0.000 0.215 151 L C 2.323 179.099 176.870 -0.156 0.000 1.117 151 L CA 0.583 55.328 54.840 -0.158 0.000 0.782 151 L CB -0.306 41.691 42.059 -0.103 0.000 0.914 151 L HN -0.064 nan 8.230 nan 0.000 0.441 152 S N -1.225 114.321 115.700 -0.256 0.000 2.399 152 S HA -0.160 4.310 4.470 0.000 0.000 0.231 152 S C 1.761 176.328 174.600 -0.055 0.000 1.022 152 S CA 0.911 58.998 58.200 -0.188 0.000 0.983 152 S CB -0.325 62.721 63.200 -0.255 0.000 0.803 152 S HN 0.499 nan 8.310 nan 0.000 0.480 153 H N 0.648 119.676 119.070 -0.070 0.000 2.524 153 H HA 0.147 4.703 4.556 -0.001 0.000 0.282 153 H C 1.725 177.029 175.328 -0.040 0.000 1.016 153 H CA 0.538 56.554 56.048 -0.054 0.000 1.270 153 H CB -0.085 29.646 29.762 -0.051 0.000 1.394 153 H HN 0.374 nan 8.280 nan 0.000 0.568 154 I N -1.420 119.188 120.570 0.063 0.000 2.729 154 I HA 0.242 4.412 4.170 0.000 0.000 0.256 154 I C 1.419 177.546 176.117 0.016 0.000 1.115 154 I CA 0.741 62.061 61.300 0.033 0.000 1.446 154 I CB -0.516 37.495 38.000 0.018 0.000 1.176 154 I HN 0.145 nan 8.210 nan 0.000 0.446 155 G N 0.040 108.841 108.800 0.002 0.000 2.749 155 G HA2 0.362 4.322 3.960 0.000 0.000 0.300 155 G HA3 0.362 4.322 3.960 0.000 0.000 0.300 155 G C -0.685 174.209 174.900 -0.009 0.000 1.352 155 G CA -0.162 44.939 45.100 0.001 0.000 0.789 155 G HN -0.058 nan 8.290 nan 0.000 0.509 156 D N -0.325 120.075 120.400 0.000 0.000 2.324 156 D HA 0.325 4.965 4.640 0.000 0.000 0.212 156 D C 1.255 177.565 176.300 0.017 0.000 0.984 156 D CA 0.961 54.962 54.000 0.002 0.000 0.885 156 D CB 0.736 41.545 40.800 0.015 0.000 0.996 156 D HN 0.541 nan 8.370 nan 0.000 0.505 157 A N 0.524 123.359 122.820 0.026 0.000 2.337 157 A HA 0.618 4.938 4.320 0.000 0.000 0.331 157 A C -0.842 176.773 177.584 0.052 0.000 1.137 157 A CA -0.574 51.491 52.037 0.047 0.000 0.807 157 A CB 2.135 21.155 19.000 0.034 0.000 1.250 157 A HN -0.039 nan 8.150 nan 0.000 0.468 158 V N 2.227 122.198 119.914 0.096 0.000 2.540 158 V HA 0.561 4.681 4.120 0.000 0.000 0.302 158 V C -0.964 175.206 176.094 0.127 0.000 1.035 158 V CA -0.452 61.928 62.300 0.132 0.000 0.873 158 V CB 1.796 33.736 31.823 0.194 0.000 0.992 158 V HN 0.697 nan 8.190 nan 0.000 0.428 159 V N 8.569 128.536 119.914 0.087 0.000 2.320 159 V HA 0.422 4.542 4.120 0.000 0.000 0.265 159 V C 0.194 176.307 176.094 0.032 0.000 1.048 159 V CA -0.260 62.055 62.300 0.025 0.000 0.865 159 V CB 0.795 32.614 31.823 -0.008 0.000 1.043 159 V HN 0.693 nan 8.190 nan 0.000 0.474 160 I N 3.849 124.446 120.570 0.045 0.000 2.322 160 I HA 0.276 4.447 4.170 0.000 0.000 0.292 160 I C 0.448 176.502 176.117 -0.105 0.000 1.060 160 I CA 0.458 61.716 61.300 -0.069 0.000 1.309 160 I CB 0.857 38.899 38.000 0.070 0.000 1.415 160 I HN 0.459 nan 8.210 nan 0.000 0.492 161 S N 5.626 121.221 115.700 -0.176 0.000 2.474 161 S HA 0.331 4.801 4.470 0.000 0.000 0.321 161 S C -0.672 173.840 174.600 -0.147 0.000 1.080 161 S CA -0.527 57.602 58.200 -0.119 0.000 1.106 161 S CB 1.289 64.436 63.200 -0.088 0.000 0.984 161 S HN 0.702 nan 8.310 nan 0.000 0.464 162 C N 4.145 123.387 119.300 -0.096 0.000 2.322 162 C HA 0.896 5.356 4.460 0.000 0.000 0.324 162 C C 0.399 175.360 174.990 -0.049 0.000 1.284 162 C CA -0.102 58.865 59.018 -0.085 0.000 1.606 162 C CB -0.722 26.979 27.740 -0.065 0.000 2.251 162 C HN 1.018 nan 8.230 nan 0.000 0.502 163 A N 3.777 126.570 122.820 -0.044 0.000 2.504 163 A HA 0.829 5.149 4.320 0.000 0.000 0.285 163 A C 0.766 178.338 177.584 -0.021 0.000 1.261 163 A CA 0.290 52.311 52.037 -0.028 0.000 0.741 163 A CB 0.326 19.310 19.000 -0.026 0.000 1.327 163 A HN 1.002 nan 8.150 nan 0.000 0.441 164 K N -1.147 119.244 120.400 -0.014 0.000 2.057 164 K HA 0.036 4.356 4.320 0.000 0.000 0.206 164 K C 1.816 178.410 176.600 -0.009 0.000 1.050 164 K CA 2.666 58.946 56.287 -0.010 0.000 0.935 164 K CB -1.897 30.599 32.500 -0.007 0.000 0.715 164 K HN 1.074 nan 8.250 nan 0.000 0.439 165 D N -0.289 120.106 120.400 -0.009 0.000 2.087 165 D HA 0.291 4.932 4.640 0.000 0.000 0.192 165 D C 1.381 177.678 176.300 -0.004 0.000 0.993 165 D CA 2.034 56.030 54.000 -0.006 0.000 0.828 165 D CB -0.337 40.460 40.800 -0.005 0.000 0.968 165 D HN 0.907 nan 8.370 nan 0.000 0.448 166 G N -2.602 106.192 108.800 -0.010 0.000 2.570 166 G HA2 0.471 4.432 3.960 0.000 0.000 0.310 166 G HA3 0.471 4.432 3.960 0.000 0.000 0.310 166 G C -1.550 173.329 174.900 -0.034 0.000 1.266 166 G CA 0.458 45.553 45.100 -0.009 0.000 0.825 166 G HN 0.911 nan 8.290 nan 0.000 0.483 167 V N -0.240 119.648 119.914 -0.042 0.000 2.769 167 V HA 0.877 4.997 4.120 0.000 0.000 0.312 167 V C -0.864 175.127 176.094 -0.170 0.000 1.061 167 V CA -0.832 61.381 62.300 -0.145 0.000 0.931 167 V CB 1.837 33.547 31.823 -0.188 0.000 1.010 167 V HN 0.866 nan 8.190 nan 0.000 0.433 168 K N 4.421 124.641 120.400 -0.299 0.000 2.443 168 K HA 0.618 4.938 4.320 0.000 0.000 0.252 168 K C -2.002 174.399 176.600 -0.332 0.000 0.933 168 K CA -0.471 55.705 56.287 -0.184 0.000 0.792 168 K CB 1.591 34.047 32.500 -0.074 0.000 1.185 168 K HN 0.551 nan 8.250 nan 0.000 0.425 169 F N 1.590 121.566 119.950 0.042 0.000 2.467 169 F HA 0.447 4.973 4.527 -0.001 0.000 0.336 169 F C -0.218 175.595 175.800 0.021 0.000 1.123 169 F CA -0.561 57.467 58.000 0.046 0.000 0.964 169 F CB 2.311 41.340 39.000 0.048 0.000 1.136 169 F HN 0.315 nan 8.300 nan 0.000 0.447 170 S N 1.565 117.366 115.700 0.168 0.000 2.548 170 S HA 0.952 5.422 4.470 0.000 0.000 0.286 170 S C -0.950 173.693 174.600 0.072 0.000 1.098 170 S CA -0.913 57.344 58.200 0.094 0.000 0.930 170 S CB 2.102 65.333 63.200 0.051 0.000 1.070 170 S HN 0.818 nan 8.310 nan 0.000 0.480 171 A N 1.290 124.137 122.820 0.045 0.000 2.556 171 A HA 0.922 5.242 4.320 0.000 0.000 0.294 171 A C -0.858 176.737 177.584 0.018 0.000 1.091 171 A CA -0.737 51.316 52.037 0.027 0.000 0.704 171 A CB 1.720 20.728 19.000 0.013 0.000 1.300 171 A HN 0.646 nan 8.150 nan 0.000 0.406 172 S N -0.881 114.827 115.700 0.014 0.000 2.541 172 S HA 0.905 5.375 4.470 0.000 0.000 0.280 172 S C 0.015 174.621 174.600 0.009 0.000 1.112 172 S CA -0.014 58.193 58.200 0.011 0.000 0.925 172 S CB 1.994 65.199 63.200 0.009 0.000 1.067 172 S HN 1.791 nan 8.310 nan 0.000 0.479 173 G N 0.489 109.295 108.800 0.009 0.000 2.706 173 G HA2 0.478 4.438 3.960 0.000 0.000 0.307 173 G HA3 0.478 4.438 3.960 0.000 0.000 0.307 173 G C -0.364 174.540 174.900 0.007 0.000 1.307 173 G CA -0.634 44.471 45.100 0.008 0.000 0.790 173 G HN 0.570 nan 8.290 nan 0.000 0.503 174 E N -0.677 119.526 120.200 0.006 0.000 2.268 174 E HA -0.084 4.266 4.350 0.000 0.000 0.195 174 E C 2.411 179.013 176.600 0.003 0.000 0.995 174 E CA 1.182 57.584 56.400 0.004 0.000 0.836 174 E CB -0.152 29.550 29.700 0.002 0.000 0.763 174 E HN 0.383 nan 8.360 nan 0.000 0.491 175 L N -3.034 118.192 121.223 0.005 0.000 2.341 175 L HA 0.332 4.672 4.340 0.000 0.000 0.214 175 L C 1.065 177.938 176.870 0.005 0.000 1.115 175 L CA 0.919 55.761 54.840 0.004 0.000 0.820 175 L CB -0.052 42.010 42.059 0.004 0.000 0.944 175 L HN 0.030 nan 8.230 nan 0.000 0.452 176 G N -0.080 108.724 108.800 0.007 0.000 2.334 176 G HA2 0.071 4.031 3.960 0.000 0.000 0.249 176 G HA3 0.071 4.031 3.960 0.000 0.000 0.249 176 G C -1.698 173.207 174.900 0.010 0.000 1.327 176 G CA -0.226 44.878 45.100 0.008 0.000 0.979 176 G HN 0.551 nan 8.290 nan 0.000 0.471 177 N N 0.036 118.743 118.700 0.011 0.000 2.321 177 N HA 0.687 5.427 4.740 0.000 0.000 0.290 177 N C -0.273 175.246 175.510 0.016 0.000 1.212 177 N CA -0.041 53.016 53.050 0.013 0.000 0.767 177 N CB 2.177 40.671 38.487 0.012 0.000 1.494 177 N HN 1.371 nan 8.380 nan 0.000 0.479 178 G N -0.260 108.552 108.800 0.019 0.000 2.524 178 G HA2 0.455 4.415 3.960 0.000 0.000 0.310 178 G HA3 0.455 4.415 3.960 0.000 0.000 0.310 178 G C -1.451 173.470 174.900 0.034 0.000 1.279 178 G CA -0.490 44.623 45.100 0.022 0.000 0.974 178 G HN 0.633 nan 8.290 nan 0.000 0.484 179 N N 0.267 118.990 118.700 0.039 0.000 2.500 179 N HA 0.411 5.151 4.740 0.000 0.000 0.291 179 N C -1.187 174.364 175.510 0.069 0.000 1.092 179 N CA -0.514 52.569 53.050 0.055 0.000 0.890 179 N CB 1.403 39.913 38.487 0.038 0.000 1.466 179 N HN 0.372 nan 8.380 nan 0.000 0.507 180 I N 1.875 122.515 120.570 0.116 0.000 2.354 180 I HA 0.323 4.493 4.170 0.000 0.000 0.286 180 I C -0.129 176.100 176.117 0.185 0.000 1.007 180 I CA -0.900 60.480 61.300 0.135 0.000 1.167 180 I CB 1.382 39.450 38.000 0.114 0.000 1.320 180 I HN 0.210 nan 8.210 nan 0.000 0.458 181 K N 7.681 128.152 120.400 0.118 0.000 2.293 181 K HA 0.562 4.882 4.320 0.000 0.000 0.267 181 K C -1.290 175.370 176.600 0.100 0.000 1.010 181 K CA -0.183 56.162 56.287 0.096 0.000 0.875 181 K CB 0.687 33.217 32.500 0.051 0.000 1.106 181 K HN 0.555 nan 8.250 nan 0.000 0.450 182 L N 3.013 124.311 121.223 0.125 0.000 2.307 182 L HA 0.468 4.808 4.340 0.000 0.000 0.282 182 L C -0.215 176.692 176.870 0.063 0.000 1.051 182 L CA -0.751 54.156 54.840 0.112 0.000 0.804 182 L CB 1.936 44.103 42.059 0.180 0.000 1.197 182 L HN 0.644 nan 8.230 nan 0.000 0.431 183 S N 1.477 117.205 115.700 0.047 0.000 2.549 183 S HA 0.371 4.841 4.470 0.000 0.000 0.297 183 S C -0.258 174.357 174.600 0.024 0.000 1.115 183 S CA -0.778 57.439 58.200 0.028 0.000 1.059 183 S CB 2.018 65.231 63.200 0.022 0.000 1.046 183 S HN 0.509 nan 8.310 nan 0.000 0.506 195 V N 2.633 122.552 119.914 0.008 0.000 2.407 195 V HA 0.773 4.893 4.120 0.000 0.000 0.291 195 V C 0.130 176.225 176.094 0.002 0.000 1.018 195 V CA 0.160 62.467 62.300 0.011 0.000 0.842 195 V CB 1.667 33.510 31.823 0.034 0.000 0.996 195 V HN 1.288 nan 8.190 nan 0.000 0.426 196 T N 2.923 117.472 114.554 -0.010 0.000 2.876 196 T HA 0.835 5.185 4.350 0.000 0.000 0.289 196 T C -0.798 173.890 174.700 -0.020 0.000 1.014 196 T CA -0.610 61.482 62.100 -0.014 0.000 0.986 196 T CB 1.916 70.772 68.868 -0.018 0.000 1.021 196 T HN 0.330 nan 8.240 nan 0.000 0.458 197 I N 1.467 122.027 120.570 -0.017 0.000 2.439 197 I HA 0.552 4.722 4.170 0.000 0.000 0.285 197 I C 0.489 176.597 176.117 -0.016 0.000 1.021 197 I CA -0.876 60.413 61.300 -0.020 0.000 1.091 197 I CB 1.660 39.649 38.000 -0.017 0.000 1.242 197 I HN 0.965 nan 8.210 nan 0.000 0.439 198 E N 7.730 127.920 120.200 -0.017 0.000 2.360 198 E HA 0.314 4.665 4.350 0.000 0.000 0.253 198 E C -0.252 176.349 176.600 0.001 0.000 1.189 198 E CA -0.472 55.923 56.400 -0.008 0.000 1.252 198 E CB 0.875 30.569 29.700 -0.009 0.000 1.408 198 E HN 0.646 nan 8.360 nan 0.000 0.464 199 M N 1.578 121.178 119.600 -0.000 0.000 2.180 199 M HA 0.306 4.786 4.480 0.000 0.000 0.358 199 M C -0.418 175.886 176.300 0.007 0.000 1.233 199 M CA -0.173 55.130 55.300 0.005 0.000 1.114 199 M CB 0.948 33.547 32.600 -0.002 0.000 1.594 199 M HN 0.325 nan 8.290 nan 0.000 0.467 200 N N 2.840 121.549 118.700 0.014 0.000 2.508 200 N HA 0.140 4.880 4.740 0.000 0.000 0.186 200 N C -0.657 174.857 175.510 0.007 0.000 1.034 200 N CA 0.721 53.777 53.050 0.010 0.000 0.885 200 N CB 0.491 38.985 38.487 0.013 0.000 1.135 200 N HN 0.678 nan 8.380 nan 0.000 0.435 201 E N 0.584 120.791 120.200 0.011 0.000 2.317 201 E HA 0.435 4.785 4.350 0.000 0.000 0.270 201 E C -2.732 173.873 176.600 0.008 0.000 0.885 201 E CA -2.037 54.368 56.400 0.008 0.000 0.760 201 E CB 2.377 32.083 29.700 0.009 0.000 1.227 201 E HN -0.025 nan 8.360 nan 0.000 0.434 202 P HA 0.088 nan 4.420 nan 0.000 0.275 202 P C -0.960 176.340 177.300 0.002 0.000 1.227 202 P CA -0.248 62.850 63.100 -0.003 0.000 0.781 202 P CB 0.649 32.343 31.700 -0.009 0.000 0.906 203 V N 2.757 122.672 119.914 0.001 0.000 2.823 203 V HA 0.548 4.668 4.120 0.000 0.000 0.312 203 V C -0.356 175.733 176.094 -0.008 0.000 1.072 203 V CA -0.625 61.681 62.300 0.011 0.000 0.937 203 V CB 1.928 33.778 31.823 0.044 0.000 1.013 203 V HN 0.471 nan 8.190 nan 0.000 0.430 204 Q N 2.787 122.579 119.800 -0.014 0.000 2.295 204 Q HA 0.734 5.074 4.340 0.000 0.000 0.259 204 Q C -2.124 173.838 176.000 -0.064 0.000 0.966 204 Q CA -0.396 55.385 55.803 -0.038 0.000 0.763 204 Q CB 1.914 30.627 28.738 -0.042 0.000 1.283 204 Q HN 0.767 nan 8.270 nan 0.000 0.445 205 L N 1.659 122.822 121.223 -0.100 0.000 2.371 205 L HA 0.656 4.996 4.340 0.000 0.000 0.262 205 L C -0.576 176.012 176.870 -0.469 0.000 1.006 205 L CA -0.762 53.898 54.840 -0.299 0.000 0.818 205 L CB 2.757 44.627 42.059 -0.315 0.000 1.354 205 L HN 0.490 nan 8.230 nan 0.000 0.415 206 T N 1.454 115.624 114.554 -0.639 0.000 2.779 206 T HA 0.706 5.056 4.350 0.000 0.000 0.280 206 T C -0.996 173.287 174.700 -0.696 0.000 0.987 206 T CA -0.244 61.579 62.100 -0.462 0.000 0.966 206 T CB 0.595 69.332 68.868 -0.218 0.000 0.933 206 T HN 0.111 nan 8.240 nan 0.000 0.442 207 F N 0.945 120.935 119.950 0.067 0.000 2.576 207 F HA 0.656 5.184 4.527 0.001 0.000 0.313 207 F C 0.320 176.154 175.800 0.057 0.000 1.078 207 F CA -1.538 56.505 58.000 0.071 0.000 0.921 207 F CB 1.310 40.372 39.000 0.103 0.000 1.232 207 F HN 0.599 nan 8.300 nan 0.000 0.459 208 A N 2.830 125.809 122.820 0.265 0.000 2.451 208 A HA 0.380 4.700 4.320 0.000 0.000 0.266 208 A C 0.920 178.584 177.584 0.134 0.000 1.119 208 A CA -0.189 51.965 52.037 0.196 0.000 0.786 208 A CB -0.077 19.093 19.000 0.284 0.000 1.061 208 A HN 0.969 nan 8.150 nan 0.000 0.503 209 L N 2.277 123.520 121.223 0.032 0.000 2.131 209 L HA -0.168 4.172 4.340 0.000 0.000 0.210 209 L C 2.695 179.438 176.870 -0.211 0.000 1.092 209 L CA 1.611 56.395 54.840 -0.093 0.000 0.759 209 L CB -0.398 41.591 42.059 -0.116 0.000 0.903 209 L HN 0.942 nan 8.230 nan 0.000 0.435 210 R N -0.466 119.924 120.500 -0.184 0.000 2.113 210 R HA -0.255 4.085 4.340 0.000 0.000 0.244 210 R C 2.305 178.214 176.300 -0.652 0.000 1.142 210 R CA 2.249 58.106 56.100 -0.405 0.000 0.953 210 R CB -0.403 29.727 30.300 -0.283 0.000 0.860 210 R HN 0.300 nan 8.270 nan 0.000 0.438 211 Y N 0.248 120.386 120.300 -0.269 0.000 2.220 211 Y HA -0.083 4.467 4.550 -0.001 0.000 0.291 211 Y C 2.221 177.525 175.900 -0.993 0.000 1.129 211 Y CA 0.946 58.835 58.100 -0.351 0.000 1.161 211 Y CB -0.164 38.160 38.460 -0.227 0.000 0.997 211 Y HN 0.025 nan 8.280 nan 0.000 0.522 212 L N 0.008 120.832 121.223 -0.665 0.000 2.079 212 L HA -0.269 4.071 4.340 0.000 0.000 0.210 212 L C 1.805 178.393 176.870 -0.470 0.000 1.081 212 L CA 1.196 55.666 54.840 -0.617 0.000 0.752 212 L CB -0.506 41.381 42.059 -0.287 0.000 0.896 212 L HN 0.320 nan 8.230 nan 0.000 0.433 213 N N -0.555 117.851 118.700 -0.490 0.000 2.453 213 N HA -0.117 4.623 4.740 0.000 0.000 0.183 213 N C 1.613 176.884 175.510 -0.399 0.000 1.041 213 N CA 1.087 53.866 53.050 -0.452 0.000 0.900 213 N CB -0.028 38.163 38.487 -0.494 0.000 0.961 213 N HN 0.238 nan 8.380 nan 0.000 0.443 214 F N 0.036 119.828 119.950 -0.264 0.000 2.270 214 F HA 0.086 4.614 4.527 0.001 0.000 0.295 214 F C 1.843 177.595 175.800 -0.080 0.000 1.087 214 F CA 0.236 58.157 58.000 -0.132 0.000 1.365 214 F CB -0.575 38.381 39.000 -0.073 0.000 1.056 214 F HN -0.102 nan 8.300 nan 0.000 0.506 215 F N 0.647 120.448 119.950 -0.248 0.000 2.134 215 F HA -0.165 4.363 4.527 0.001 0.000 0.299 215 F C 2.782 178.314 175.800 -0.448 0.000 1.097 215 F CA 1.506 59.013 58.000 -0.821 0.000 1.264 215 F CB -2.274 36.371 39.000 -0.592 0.000 1.001 215 F HN 0.019 nan 8.300 nan 0.000 0.479 216 T N -1.970 112.597 114.554 0.022 0.000 3.139 216 T HA -0.131 4.220 4.350 0.000 0.000 0.267 216 T C 1.516 176.182 174.700 -0.057 0.000 1.164 216 T CA 0.741 62.867 62.100 0.043 0.000 1.075 216 T CB -0.555 68.298 68.868 -0.024 0.000 0.904 216 T HN 0.259 nan 8.240 nan 0.000 0.540 217 K N 0.721 121.078 120.400 -0.072 0.000 2.432 217 K HA 0.310 4.630 4.320 0.000 0.000 0.196 217 K C 2.195 178.743 176.600 -0.087 0.000 1.038 217 K CA 0.618 56.882 56.287 -0.039 0.000 0.986 217 K CB -0.049 32.475 32.500 0.040 0.000 0.782 217 K HN 0.469 nan 8.250 nan 0.000 0.485 218 A N 0.772 123.443 122.820 -0.248 0.000 2.238 218 A HA 0.002 4.322 4.320 0.000 0.000 0.208 218 A C 1.724 179.028 177.584 -0.467 0.000 1.177 218 A CA 0.597 52.389 52.037 -0.409 0.000 0.804 218 A CB -0.419 18.192 19.000 -0.648 0.000 0.823 218 A HN 0.106 nan 8.150 nan 0.000 0.482 219 T N 1.670 116.089 114.554 -0.225 0.000 2.699 219 T HA -0.111 4.239 4.350 0.000 0.000 0.268 219 T C -0.346 174.390 174.700 0.060 0.000 1.036 219 T CA 2.072 64.203 62.100 0.051 0.000 1.147 219 T CB -1.034 67.897 68.868 0.106 0.000 0.862 219 T HN 0.433 nan 8.240 nan 0.000 0.446 220 P HA 0.077 nan 4.420 nan 0.000 0.225 220 P C 1.255 178.575 177.300 0.033 0.000 1.148 220 P CA 0.648 63.762 63.100 0.022 0.000 0.779 220 P CB -0.219 31.483 31.700 0.004 0.000 0.780 221 L N -2.230 119.014 121.223 0.035 0.000 2.217 221 L HA 0.003 4.343 4.340 0.000 0.000 0.211 221 L C 1.137 178.068 176.870 0.103 0.000 1.107 221 L CA 0.809 55.683 54.840 0.057 0.000 0.783 221 L CB -0.119 41.968 42.059 0.046 0.000 0.919 221 L HN -0.011 nan 8.230 nan 0.000 0.442 222 S N -2.165 113.632 115.700 0.162 0.000 2.541 222 S HA 0.228 4.698 4.470 0.000 0.000 0.271 222 S C 0.701 175.377 174.600 0.128 0.000 1.133 222 S CA -0.189 58.101 58.200 0.149 0.000 0.876 222 S CB 1.683 64.998 63.200 0.192 0.000 1.105 222 S HN 0.146 nan 8.310 nan 0.000 0.470 223 S N 1.621 117.364 115.700 0.072 0.000 2.489 223 S HA 0.145 4.615 4.470 0.000 0.000 0.228 223 S C 0.821 175.444 174.600 0.038 0.000 0.995 223 S CA 0.836 59.067 58.200 0.052 0.000 0.934 223 S CB -0.649 62.569 63.200 0.030 0.000 0.771 223 S HN 1.086 nan 8.310 nan 0.000 0.522 224 T N -1.443 113.121 114.554 0.017 0.000 2.916 224 T HA 0.762 5.112 4.350 0.000 0.000 0.292 224 T C -0.943 173.673 174.700 -0.140 0.000 1.055 224 T CA -0.747 61.327 62.100 -0.044 0.000 1.009 224 T CB 1.760 70.596 68.868 -0.053 0.000 1.118 224 T HN 0.236 nan 8.240 nan 0.000 0.497 225 V N 1.329 121.091 119.914 -0.253 0.000 2.925 225 V HA 0.871 4.991 4.120 0.000 0.000 0.311 225 V C -0.817 175.022 176.094 -0.424 0.000 1.104 225 V CA -0.194 61.796 62.300 -0.517 0.000 0.954 225 V CB 2.386 33.793 31.823 -0.692 0.000 1.022 225 V HN 1.482 nan 8.190 nan 0.000 0.427 226 T N 4.488 118.766 114.554 -0.461 0.000 2.848 226 T HA 0.720 5.070 4.350 0.000 0.000 0.285 226 T C -1.037 173.417 174.700 -0.411 0.000 0.995 226 T CA -0.601 61.285 62.100 -0.357 0.000 0.970 226 T CB 1.186 69.893 68.868 -0.268 0.000 0.976 226 T HN 0.601 nan 8.240 nan 0.000 0.441 227 L N 2.920 123.929 121.223 -0.357 0.000 2.298 227 L HA 0.552 4.892 4.340 0.000 0.000 0.284 227 L C 0.066 176.761 176.870 -0.292 0.000 1.013 227 L CA -0.859 53.777 54.840 -0.339 0.000 0.824 227 L CB 1.786 43.678 42.059 -0.278 0.000 1.221 227 L HN 0.661 nan 8.230 nan 0.000 0.418 228 S N 4.780 120.231 115.700 -0.415 0.000 2.429 228 S HA 0.702 5.172 4.470 0.000 0.000 0.302 228 S C -0.274 174.050 174.600 -0.461 0.000 1.115 228 S CA -0.527 57.341 58.200 -0.554 0.000 1.095 228 S CB 1.047 63.616 63.200 -1.052 0.000 0.987 228 S HN 0.497 nan 8.310 nan 0.000 0.474 229 M N 2.479 122.019 119.600 -0.101 0.000 2.395 229 M HA 0.473 4.953 4.480 0.000 0.000 0.307 229 M C -0.524 175.957 176.300 0.302 0.000 1.091 229 M CA -0.294 55.089 55.300 0.138 0.000 0.919 229 M CB 2.319 34.997 32.600 0.130 0.000 1.662 229 M HN 0.472 nan 8.290 nan 0.000 0.440 230 S N 1.193 117.109 115.700 0.360 0.000 2.541 230 S HA 0.771 5.241 4.470 0.000 0.000 0.280 230 S C -0.763 173.938 174.600 0.169 0.000 1.112 230 S CA -0.767 57.570 58.200 0.228 0.000 0.925 230 S CB 1.952 65.246 63.200 0.157 0.000 1.067 230 S HN 0.770 nan 8.310 nan 0.000 0.479 231 A N 1.957 124.835 122.820 0.097 0.000 2.498 231 A HA 0.473 4.793 4.320 0.000 0.000 0.239 231 A C 1.139 178.763 177.584 0.066 0.000 1.068 231 A CA 1.001 53.079 52.037 0.068 0.000 0.766 231 A CB -1.116 17.904 19.000 0.034 0.000 1.003 231 A HN 1.845 nan 8.150 nan 0.000 0.497 232 D N -1.172 119.262 120.400 0.057 0.000 2.983 232 D HA 0.062 4.702 4.640 0.000 0.000 0.225 232 D C 0.513 176.865 176.300 0.087 0.000 1.174 232 D CA 1.969 56.001 54.000 0.054 0.000 0.831 232 D CB -2.536 38.282 40.800 0.030 0.000 1.104 232 D HN 2.254 nan 8.370 nan 0.000 0.421 233 V N -5.158 114.840 119.914 0.140 0.000 3.001 233 V HA 0.931 5.051 4.120 0.000 0.000 0.314 233 V C -2.740 173.518 176.094 0.274 0.000 1.099 233 V CA -2.197 60.210 62.300 0.178 0.000 0.989 233 V CB 2.167 34.085 31.823 0.159 0.000 1.040 233 V HN 0.092 nan 8.190 nan 0.000 0.434 234 P HA 0.291 nan 4.420 nan 0.000 0.269 234 P C -0.592 176.881 177.300 0.289 0.000 1.215 234 P CA -0.185 63.108 63.100 0.322 0.000 0.780 234 P CB 0.421 32.303 31.700 0.303 0.000 0.898 235 L N 3.500 124.793 121.223 0.117 0.000 2.436 235 L HA 0.321 4.662 4.340 0.000 0.000 0.265 235 L C -0.913 175.826 176.870 -0.218 0.000 1.168 235 L CA -0.032 54.709 54.840 -0.165 0.000 0.815 235 L CB 0.744 42.344 42.059 -0.765 0.000 1.109 235 L HN 0.076 nan 8.230 nan 0.000 0.462 236 V N 4.928 124.603 119.914 -0.398 0.000 2.407 236 V HA 0.437 4.557 4.120 0.000 0.000 0.291 236 V C -0.517 175.302 176.094 -0.459 0.000 1.018 236 V CA -0.722 61.222 62.300 -0.592 0.000 0.842 236 V CB 1.433 32.798 31.823 -0.763 0.000 0.996 236 V HN 0.521 nan 8.190 nan 0.000 0.426 237 V N 4.289 123.986 119.914 -0.362 0.000 2.313 237 V HA 0.445 4.565 4.120 0.000 0.000 0.278 237 V C 0.005 175.980 176.094 -0.199 0.000 1.017 237 V CA -0.389 61.760 62.300 -0.252 0.000 0.823 237 V CB 1.388 33.221 31.823 0.017 0.000 1.010 237 V HN 0.986 nan 8.190 nan 0.000 0.443 238 E N 3.938 123.939 120.200 -0.332 0.000 2.183 238 E HA 0.520 4.870 4.350 0.000 0.000 0.271 238 E C -1.832 174.579 176.600 -0.316 0.000 0.919 238 E CA -0.687 55.568 56.400 -0.242 0.000 0.781 238 E CB 1.488 31.011 29.700 -0.295 0.000 1.140 238 E HN 0.618 nan 8.360 nan 0.000 0.402 239 Y N 3.235 123.522 120.300 -0.021 0.000 2.345 239 Y HA 0.272 4.822 4.550 -0.000 0.000 0.331 239 Y C -0.099 175.818 175.900 0.028 0.000 0.959 239 Y CA -1.025 57.087 58.100 0.020 0.000 1.204 239 Y CB 1.295 39.807 38.460 0.086 0.000 1.135 239 Y HN 0.213 nan 8.280 nan 0.000 0.477 240 K N 4.646 125.109 120.400 0.105 0.000 2.297 240 K HA 0.245 4.565 4.320 0.000 0.000 0.286 240 K C 0.724 177.381 176.600 0.095 0.000 1.053 240 K CA 0.039 56.383 56.287 0.096 0.000 0.940 240 K CB 1.631 34.153 32.500 0.037 0.000 1.019 240 K HN 0.756 nan 8.250 nan 0.000 0.475 241 I N 1.285 121.900 120.570 0.075 0.000 2.087 241 I HA -0.217 3.954 4.170 0.000 0.000 0.231 241 I C 0.797 176.922 176.117 0.014 0.000 1.058 241 I CA 1.356 62.678 61.300 0.036 0.000 1.328 241 I CB 0.060 38.059 38.000 -0.000 0.000 1.079 241 I HN 0.664 nan 8.210 nan 0.000 0.397 242 A N -0.086 122.728 122.820 -0.009 0.000 3.134 242 A HA 0.197 4.517 4.320 0.000 0.000 0.237 242 A C -0.038 177.531 177.584 -0.025 0.000 1.233 242 A CA -0.370 51.658 52.037 -0.015 0.000 1.112 242 A CB -0.332 18.652 19.000 -0.026 0.000 1.365 242 A HN 0.475 nan 8.150 nan 0.000 0.796 243 D N -0.995 119.397 120.400 -0.012 0.000 3.006 243 D HA -0.297 4.343 4.640 0.000 0.000 0.208 243 D C 1.015 177.297 176.300 -0.030 0.000 1.116 243 D CA 2.022 56.014 54.000 -0.012 0.000 0.998 243 D CB -1.019 39.774 40.800 -0.011 0.000 1.124 243 D HN 0.760 nan 8.370 nan 0.000 0.413 244 M N -0.058 119.508 119.600 -0.057 0.000 2.248 244 M HA 0.154 4.634 4.480 0.000 0.000 0.265 244 M C 1.170 177.413 176.300 -0.094 0.000 1.079 244 M CA 2.425 57.663 55.300 -0.103 0.000 1.150 244 M CB 0.403 32.904 32.600 -0.166 0.000 1.366 244 M HN 0.215 nan 8.290 nan 0.000 0.433 245 G N -1.391 107.363 108.800 -0.076 0.000 2.498 245 G HA2 0.257 4.217 3.960 0.000 0.000 0.181 245 G HA3 0.257 4.217 3.960 0.000 0.000 0.181 245 G C -1.505 173.367 174.900 -0.045 0.000 1.169 245 G CA -0.202 44.823 45.100 -0.124 0.000 0.992 245 G HN 0.616 nan 8.290 nan 0.000 0.490 246 H N -1.770 117.283 119.070 -0.029 0.000 2.902 246 H HA 0.729 5.285 4.556 0.000 0.000 0.297 246 H C -2.293 173.004 175.328 -0.053 0.000 1.406 246 H CA -0.840 55.193 56.048 -0.026 0.000 1.134 246 H CB 1.751 31.492 29.762 -0.035 0.000 1.833 246 H HN 1.067 nan 8.280 nan 0.000 0.527 247 L N 1.423 122.759 121.223 0.188 0.000 2.441 247 L HA 0.444 4.784 4.340 0.000 0.000 0.270 247 L C -1.224 175.619 176.870 -0.044 0.000 0.973 247 L CA -0.282 54.556 54.840 -0.005 0.000 0.842 247 L CB 1.662 43.672 42.059 -0.083 0.000 1.239 247 L HN 0.623 nan 8.230 nan 0.000 0.406 248 K N 4.677 124.978 120.400 -0.165 0.000 2.221 248 K HA 0.556 4.876 4.320 0.000 0.000 0.258 248 K C -1.719 174.595 176.600 -0.477 0.000 0.944 248 K CA -0.578 55.544 56.287 -0.274 0.000 0.823 248 K CB 2.008 34.365 32.500 -0.238 0.000 1.113 248 K HN 0.427 nan 8.250 nan 0.000 0.431 249 Y N 1.527 121.547 120.300 -0.466 0.000 2.331 249 Y HA 0.300 4.850 4.550 0.001 0.000 0.334 249 Y C -0.780 174.707 175.900 -0.688 0.000 0.960 249 Y CA -0.825 56.855 58.100 -0.700 0.000 1.130 249 Y CB 1.118 38.712 38.460 -1.444 0.000 1.164 249 Y HN 0.425 nan 8.280 nan 0.000 0.458 250 Y N 3.577 123.781 120.300 -0.160 0.000 2.342 250 Y HA 0.565 5.115 4.550 -0.000 0.000 0.334 250 Y C -0.685 175.282 175.900 0.111 0.000 1.067 250 Y CA -1.027 57.056 58.100 -0.028 0.000 1.128 250 Y CB 1.533 39.992 38.460 -0.001 0.000 1.200 250 Y HN 0.439 nan 8.280 nan 0.000 0.464 251 L N 3.128 124.518 121.223 0.278 0.000 2.406 251 L HA 0.795 5.135 4.340 0.000 0.000 0.272 251 L C -0.396 176.630 176.870 0.260 0.000 0.980 251 L CA -0.921 54.099 54.840 0.301 0.000 0.831 251 L CB 1.132 43.384 42.059 0.321 0.000 1.253 251 L HN 0.713 nan 8.230 nan 0.000 0.406 252 A N 7.442 130.394 122.820 0.219 0.000 2.520 252 A HA 0.516 4.836 4.320 0.000 0.000 0.245 252 A C -2.280 175.498 177.584 0.323 0.000 1.072 252 A CA -0.612 51.556 52.037 0.219 0.000 0.761 252 A CB -0.856 18.215 19.000 0.118 0.000 1.004 252 A HN 0.599 nan 8.150 nan 0.000 0.499 253 P HA 0.224 nan 4.420 nan 0.000 0.274 253 P C -0.627 176.693 177.300 0.034 0.000 1.246 253 P CA -0.434 62.777 63.100 0.186 0.000 0.795 253 P CB 0.622 32.359 31.700 0.062 0.000 1.006 254 K N 1.291 121.637 120.400 -0.090 0.000 2.322 254 K HA 0.266 4.586 4.320 0.000 0.000 0.283 254 K C 0.157 176.725 176.600 -0.054 0.000 1.042 254 K CA -0.384 55.874 56.287 -0.049 0.000 0.958 254 K CB -0.286 32.179 32.500 -0.058 0.000 0.984 254 K HN 0.376 nan 8.250 nan 0.000 0.473 255 I N 4.676 125.235 120.570 -0.019 0.000 2.752 255 I HA -0.100 4.070 4.170 0.000 0.000 0.286 255 I C 0.619 176.721 176.117 -0.025 0.000 1.180 255 I CA 0.970 62.261 61.300 -0.015 0.000 1.404 255 I CB 0.007 38.007 38.000 -0.001 0.000 1.389 255 I HN 0.567 nan 8.210 nan 0.000 0.549 256 E N 0.000 120.181 120.200 -0.032 0.000 2.725 256 E HA 0.000 4.350 4.350 0.000 0.000 0.291 256 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 256 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440