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_C 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 LAPKIED 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 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 F N 2.142 122.014 119.950 -0.130 0.000 2.529 2 F HA 0.865 5.391 4.527 -0.000 0.000 0.320 2 F C -1.487 174.182 175.800 -0.218 0.000 1.118 2 F CA -0.182 57.698 58.000 -0.200 0.000 0.915 2 F CB 1.636 40.528 39.000 -0.180 0.000 1.161 2 F HN 0.836 nan 8.300 nan 0.000 0.445 3 E N 4.498 124.014 120.200 -1.138 0.000 2.307 3 E HA 0.667 5.017 4.350 0.000 0.000 0.280 3 E C -2.083 173.930 176.600 -0.978 0.000 0.900 3 E CA -0.750 55.035 56.400 -1.025 0.000 0.790 3 E CB 1.642 31.055 29.700 -0.478 0.000 1.261 3 E HN 0.909 nan 8.360 nan 0.000 0.405 4 A N 4.733 126.999 122.820 -0.924 0.000 2.353 4 A HA 0.604 4.924 4.320 0.000 0.000 0.299 4 A C -0.944 176.531 177.584 -0.182 0.000 1.089 4 A CA -0.698 50.977 52.037 -0.603 0.000 0.736 4 A CB 1.226 19.722 19.000 -0.840 0.000 1.195 4 A HN 0.591 nan 8.150 nan 0.000 0.447 5 R N 2.554 123.087 120.500 0.055 0.000 2.338 5 R HA 0.663 5.003 4.340 0.000 0.000 0.317 5 R C -1.909 174.603 176.300 0.352 0.000 0.968 5 R CA -0.607 55.590 56.100 0.161 0.000 0.849 5 R CB 0.997 31.345 30.300 0.079 0.000 1.128 5 R HN 0.586 nan 8.270 nan 0.000 0.448 6 L N 5.762 127.164 121.223 0.299 0.000 2.319 6 L HA 0.267 4.607 4.340 0.000 0.000 0.281 6 L C 0.347 177.277 176.870 0.100 0.000 1.005 6 L CA -0.249 54.712 54.840 0.200 0.000 0.828 6 L CB 2.063 44.222 42.059 0.167 0.000 1.227 6 L HN 0.622 nan 8.230 nan 0.000 0.415 7 V N 2.602 122.551 119.914 0.058 0.000 2.270 7 V HA -0.129 3.991 4.120 0.000 0.000 0.245 7 V C 0.926 177.030 176.094 0.016 0.000 1.043 7 V CA 1.296 63.618 62.300 0.037 0.000 1.014 7 V CB -0.440 31.398 31.823 0.025 0.000 0.645 7 V HN 0.796 nan 8.190 nan 0.000 0.447 8 Q N 0.491 120.286 119.800 -0.008 0.000 2.641 8 Q HA 0.247 4.587 4.340 0.000 0.000 0.225 8 Q C 1.468 177.454 176.000 -0.023 0.000 1.309 8 Q CA 0.318 56.108 55.803 -0.020 0.000 0.935 8 Q CB 0.538 29.256 28.738 -0.033 0.000 1.557 8 Q HN 0.540 nan 8.270 nan 0.000 0.563 9 G N 0.740 109.529 108.800 -0.017 0.000 2.450 9 G HA2 -0.342 3.618 3.960 0.000 0.000 0.220 9 G HA3 -0.342 3.618 3.960 0.000 0.000 0.220 9 G C 1.563 176.431 174.900 -0.054 0.000 1.130 9 G CA 1.027 46.108 45.100 -0.032 0.000 0.760 9 G HN 0.650 nan 8.290 nan 0.000 0.557 10 S N 0.703 116.372 115.700 -0.052 0.000 2.392 10 S HA -0.187 4.283 4.470 0.000 0.000 0.232 10 S C 2.299 176.881 174.600 -0.031 0.000 1.041 10 S CA 1.403 59.574 58.200 -0.047 0.000 1.026 10 S CB -0.429 62.750 63.200 -0.036 0.000 0.845 10 S HN 0.374 nan 8.310 nan 0.000 0.465 11 I N 0.422 120.975 120.570 -0.027 0.000 2.226 11 I HA -0.125 4.045 4.170 0.000 0.000 0.245 11 I C 2.517 178.642 176.117 0.013 0.000 1.100 11 I CA 1.120 62.409 61.300 -0.019 0.000 1.374 11 I CB -0.305 37.667 38.000 -0.047 0.000 1.057 11 I HN 0.301 nan 8.210 nan 0.000 0.413 12 L N 0.664 121.903 121.223 0.028 0.000 2.141 12 L HA -0.181 4.159 4.340 0.000 0.000 0.209 12 L C 2.322 179.235 176.870 0.071 0.000 1.094 12 L CA 1.815 56.707 54.840 0.086 0.000 0.763 12 L CB -0.507 41.616 42.059 0.107 0.000 0.908 12 L HN 0.051 nan 8.230 nan 0.000 0.437 13 K N -0.499 119.906 120.400 0.009 0.000 2.025 13 K HA -0.152 4.168 4.320 0.000 0.000 0.207 13 K C 1.955 178.565 176.600 0.017 0.000 1.049 13 K CA 1.677 57.957 56.287 -0.012 0.000 0.933 13 K CB -0.019 32.444 32.500 -0.062 0.000 0.714 13 K HN 0.352 nan 8.250 nan 0.000 0.438 14 K N 0.265 120.671 120.400 0.011 0.000 2.217 14 K HA -0.030 4.290 4.320 0.000 0.000 0.202 14 K C 1.947 178.569 176.600 0.037 0.000 1.051 14 K CA 0.866 57.160 56.287 0.012 0.000 0.952 14 K CB -0.108 32.388 32.500 -0.006 0.000 0.736 14 K HN -0.072 nan 8.250 nan 0.000 0.453 15 V N 2.118 122.068 119.914 0.061 0.000 2.307 15 V HA -0.209 3.911 4.120 0.000 0.000 0.245 15 V C 2.271 178.436 176.094 0.119 0.000 1.045 15 V CA 1.477 63.829 62.300 0.086 0.000 1.024 15 V CB -0.358 31.540 31.823 0.124 0.000 0.651 15 V HN 0.193 nan 8.190 nan 0.000 0.449 16 L N -0.454 120.859 121.223 0.151 0.000 2.141 16 L HA -0.113 4.227 4.340 0.000 0.000 0.209 16 L C 2.574 179.517 176.870 0.121 0.000 1.094 16 L CA 1.253 56.194 54.840 0.169 0.000 0.763 16 L CB -0.491 41.678 42.059 0.183 0.000 0.908 16 L HN 0.262 nan 8.230 nan 0.000 0.437 17 E N -0.239 120.011 120.200 0.083 0.000 2.209 17 E HA -0.197 4.153 4.350 0.000 0.000 0.196 17 E C 2.102 178.755 176.600 0.088 0.000 0.993 17 E CA 1.254 57.694 56.400 0.066 0.000 0.819 17 E CB -0.158 29.561 29.700 0.031 0.000 0.745 17 E HN 0.516 nan 8.360 nan 0.000 0.477 18 A N -0.349 122.534 122.820 0.105 0.000 2.147 18 A HA 0.109 4.429 4.320 0.000 0.000 0.211 18 A C 2.088 179.813 177.584 0.235 0.000 1.160 18 A CA 0.164 52.289 52.037 0.146 0.000 0.781 18 A CB -0.021 19.059 19.000 0.133 0.000 0.842 18 A HN 0.172 nan 8.150 nan 0.000 0.475 19 L N -0.521 120.815 121.223 0.188 0.000 2.357 19 L HA 0.014 4.354 4.340 0.000 0.000 0.211 19 L C 2.304 179.286 176.870 0.186 0.000 1.075 19 L CA 1.097 56.053 54.840 0.193 0.000 0.830 19 L CB -0.368 41.760 42.059 0.116 0.000 0.996 19 L HN 0.411 nan 8.230 nan 0.000 0.467 20 K N -0.131 120.369 120.400 0.166 0.000 2.147 20 K HA -0.132 4.188 4.320 0.000 0.000 0.205 20 K C 1.108 177.802 176.600 0.157 0.000 1.049 20 K CA 1.616 57.991 56.287 0.147 0.000 0.936 20 K CB -0.279 32.295 32.500 0.124 0.000 0.722 20 K HN 0.111 nan 8.250 nan 0.000 0.446 21 D N 0.496 121.022 120.400 0.210 0.000 2.269 21 D HA -0.067 4.573 4.640 0.000 0.000 0.208 21 D C 1.666 178.125 176.300 0.264 0.000 0.963 21 D CA 0.673 54.855 54.000 0.303 0.000 0.864 21 D CB 0.111 41.141 40.800 0.384 0.000 0.936 21 D HN 0.180 nan 8.370 nan 0.000 0.505 22 L N 0.271 121.594 121.223 0.167 0.000 2.269 22 L HA 0.236 4.576 4.340 0.000 0.000 0.200 22 L C 0.426 177.286 176.870 -0.018 0.000 1.069 22 L CA 0.626 55.413 54.840 -0.089 0.000 0.804 22 L CB 0.131 42.259 42.059 0.115 0.000 0.987 22 L HN -0.093 nan 8.230 nan 0.000 0.468 23 I N -1.921 118.695 120.570 0.076 0.000 2.354 23 I HA 0.374 4.544 4.170 0.000 0.000 0.286 23 I C 0.754 176.915 176.117 0.074 0.000 1.007 23 I CA -0.702 60.639 61.300 0.069 0.000 1.167 23 I CB 1.005 39.050 38.000 0.075 0.000 1.320 23 I HN 0.217 nan 8.210 nan 0.000 0.458 24 N N 5.681 124.416 118.700 0.059 0.000 2.029 24 N HA -0.305 4.435 4.740 0.000 0.000 0.176 24 N C -0.139 175.419 175.510 0.080 0.000 0.930 24 N CA 2.063 55.151 53.050 0.063 0.000 0.884 24 N CB -0.549 37.969 38.487 0.052 0.000 1.015 24 N HN 0.877 nan 8.380 nan 0.000 0.848 25 E N -0.112 120.135 120.200 0.079 0.000 2.359 25 E HA 0.796 5.147 4.350 0.000 0.000 0.266 25 E C -1.335 175.318 176.600 0.088 0.000 0.920 25 E CA -1.385 55.074 56.400 0.098 0.000 0.788 25 E CB 2.394 32.147 29.700 0.087 0.000 1.279 25 E HN 0.485 nan 8.360 nan 0.000 0.438 26 A N 0.160 123.049 122.820 0.116 0.000 2.601 26 A HA 0.515 4.835 4.320 0.000 0.000 0.291 26 A C -1.461 176.190 177.584 0.112 0.000 1.075 26 A CA -0.770 51.303 52.037 0.059 0.000 0.671 26 A CB 1.507 20.486 19.000 -0.036 0.000 1.277 26 A HN 0.799 nan 8.150 nan 0.000 0.417 27 C N 0.601 119.925 119.300 0.039 0.000 2.307 27 C HA 0.793 5.253 4.460 0.000 0.000 0.340 27 C C -1.115 173.915 174.990 0.066 0.000 1.275 27 C CA -0.667 58.411 59.018 0.101 0.000 1.811 27 C CB -1.122 26.650 27.740 0.054 0.000 2.372 27 C HN 0.577 nan 8.230 nan 0.000 0.531 28 W N 5.037 126.330 121.300 -0.011 0.000 2.308 28 W HA 0.355 5.015 4.660 0.000 0.000 0.311 28 W C 0.098 176.582 176.519 -0.057 0.000 1.088 28 W CA -0.247 57.086 57.345 -0.020 0.000 1.309 28 W CB 0.556 30.009 29.460 -0.011 0.000 1.229 28 W HN 0.608 nan 8.180 nan 0.000 0.427 29 D N 4.480 124.947 120.400 0.113 0.000 2.295 29 D HA 0.206 4.846 4.640 0.000 0.000 0.248 29 D C -0.087 176.224 176.300 0.018 0.000 1.154 29 D CA -0.028 53.995 54.000 0.037 0.000 0.857 29 D CB 1.540 42.343 40.800 0.005 0.000 1.117 29 D HN 0.074 nan 8.370 nan 0.000 0.468 30 I N 2.287 122.817 120.570 -0.066 0.000 2.362 30 I HA 0.167 4.337 4.170 0.000 0.000 0.289 30 I C 0.776 176.847 176.117 -0.077 0.000 0.994 30 I CA -0.423 60.784 61.300 -0.154 0.000 1.158 30 I CB 1.054 38.734 38.000 -0.534 0.000 1.315 30 I HN 0.278 nan 8.210 nan 0.000 0.451 31 S N 3.397 119.118 115.700 0.035 0.000 2.851 31 S HA 0.477 4.947 4.470 0.000 0.000 0.313 31 S C 0.757 175.472 174.600 0.192 0.000 1.163 31 S CA -0.153 58.089 58.200 0.069 0.000 0.850 31 S CB 1.552 64.778 63.200 0.044 0.000 1.245 31 S HN 0.488 nan 8.310 nan 0.000 0.558 32 S N 1.023 116.816 115.700 0.154 0.000 2.436 32 S HA -0.023 4.447 4.470 0.000 0.000 0.228 32 S C 1.905 176.603 174.600 0.164 0.000 1.014 32 S CA 0.858 59.189 58.200 0.218 0.000 0.950 32 S CB -0.795 62.480 63.200 0.125 0.000 0.784 32 S HN 0.972 nan 8.310 nan 0.000 0.504 33 S N 1.110 116.851 115.700 0.069 0.000 2.414 33 S HA 0.494 4.964 4.470 0.000 0.000 0.227 33 S C 1.193 175.731 174.600 -0.103 0.000 1.022 33 S CA 0.539 58.732 58.200 -0.012 0.000 0.958 33 S CB -0.267 62.934 63.200 0.002 0.000 0.797 33 S HN 0.929 nan 8.310 nan 0.000 0.493 34 G N -0.004 108.756 108.800 -0.067 0.000 2.470 34 G HA2 0.291 4.251 3.960 0.000 0.000 0.145 34 G HA3 0.291 4.251 3.960 0.000 0.000 0.145 34 G C -1.695 173.258 174.900 0.089 0.000 1.223 34 G CA -0.248 44.761 45.100 -0.151 0.000 1.058 34 G HN 0.594 nan 8.290 nan 0.000 0.469 35 V N 2.429 122.424 119.914 0.135 0.000 2.487 35 V HA 0.628 4.748 4.120 0.000 0.000 0.298 35 V C -0.544 175.607 176.094 0.095 0.000 1.028 35 V CA -0.823 61.590 62.300 0.189 0.000 0.860 35 V CB 1.386 33.432 31.823 0.371 0.000 0.991 35 V HN 0.650 nan 8.190 nan 0.000 0.427 36 N N 4.157 122.884 118.700 0.044 0.000 2.321 36 N HA 0.807 5.547 4.740 0.000 0.000 0.290 36 N C -1.492 173.953 175.510 -0.108 0.000 1.212 36 N CA -0.625 52.403 53.050 -0.037 0.000 0.767 36 N CB 3.312 41.782 38.487 -0.029 0.000 1.494 36 N HN 0.570 nan 8.380 nan 0.000 0.479 37 L N 0.501 121.612 121.223 -0.186 0.000 2.611 37 L HA 0.313 4.653 4.340 0.000 0.000 0.260 37 L C -1.878 174.865 176.870 -0.211 0.000 0.924 37 L CA -0.368 54.302 54.840 -0.283 0.000 0.901 37 L CB 2.310 44.003 42.059 -0.610 0.000 1.369 37 L HN 0.567 nan 8.230 nan 0.000 0.415 38 Q N 3.308 123.012 119.800 -0.161 0.000 2.304 38 Q HA 0.677 5.017 4.340 0.000 0.000 0.270 38 Q C -1.921 174.016 176.000 -0.105 0.000 1.035 38 Q CA -0.385 55.344 55.803 -0.123 0.000 0.781 38 Q CB 2.314 30.991 28.738 -0.101 0.000 1.261 38 Q HN 0.690 nan 8.270 nan 0.000 0.444 39 S N 3.610 119.260 115.700 -0.084 0.000 2.536 39 S HA 0.567 5.038 4.470 0.000 0.000 0.271 39 S C -0.835 173.755 174.600 -0.017 0.000 1.134 39 S CA -0.573 57.597 58.200 -0.049 0.000 0.897 39 S CB 1.235 64.414 63.200 -0.035 0.000 1.094 39 S HN 0.715 nan 8.310 nan 0.000 0.473 40 M N 3.342 122.932 119.600 -0.017 0.000 2.227 40 M HA 0.302 4.782 4.480 0.000 0.000 0.316 40 M C 0.514 176.878 176.300 0.106 0.000 1.144 40 M CA -0.480 54.840 55.300 0.033 0.000 1.121 40 M CB 0.365 32.939 32.600 -0.043 0.000 1.440 40 M HN 0.741 nan 8.290 nan 0.000 0.473 41 D N 0.048 120.545 120.400 0.161 0.000 2.411 41 D HA 0.117 4.757 4.640 0.000 0.000 0.251 41 D C 0.317 176.729 176.300 0.187 0.000 1.201 41 D CA -0.373 53.718 54.000 0.151 0.000 0.996 41 D CB 0.822 41.716 40.800 0.156 0.000 1.101 41 D HN 0.495 nan 8.370 nan 0.000 0.504 42 S N -0.595 115.170 115.700 0.109 0.000 2.392 42 S HA -0.210 4.260 4.470 0.000 0.000 0.232 42 S C 1.778 176.398 174.600 0.035 0.000 1.041 42 S CA 1.948 60.189 58.200 0.069 0.000 1.026 42 S CB -0.395 62.813 63.200 0.013 0.000 0.845 42 S HN 0.674 nan 8.310 nan 0.000 0.465 43 S N -0.514 115.248 115.700 0.104 0.000 2.575 43 S HA 0.138 4.608 4.470 0.000 0.000 0.215 43 S C 0.294 174.984 174.600 0.151 0.000 0.966 43 S CA 0.016 58.266 58.200 0.082 0.000 0.911 43 S CB -0.666 62.648 63.200 0.190 0.000 0.780 43 S HN 0.690 nan 8.310 nan 0.000 0.514 44 H N -1.062 118.049 119.070 0.069 0.000 2.861 44 H HA -0.119 4.437 4.556 -0.000 0.000 0.289 44 H C 0.356 175.698 175.328 0.023 0.000 1.176 44 H CA 0.380 56.453 56.048 0.042 0.000 1.146 44 H CB -1.738 28.041 29.762 0.029 0.000 1.330 44 H HN 0.397 nan 8.280 nan 0.000 0.379 45 V N -0.338 119.646 119.914 0.118 0.000 3.431 45 V HA 0.029 4.149 4.120 0.000 0.000 0.253 45 V C 0.986 177.031 176.094 -0.082 0.000 1.184 45 V CA 1.248 63.511 62.300 -0.061 0.000 1.104 45 V CB 1.023 32.671 31.823 -0.292 0.000 0.799 45 V HN 0.477 nan 8.190 nan 0.000 0.462 46 S N 0.257 115.992 115.700 0.059 0.000 2.570 46 S HA 0.823 5.293 4.470 0.000 0.000 0.286 46 S C -1.114 173.606 174.600 0.201 0.000 1.099 46 S CA -0.618 57.709 58.200 0.213 0.000 0.913 46 S CB 2.739 66.213 63.200 0.457 0.000 1.085 46 S HN 0.218 nan 8.310 nan 0.000 0.480 47 L N 1.544 122.893 121.223 0.210 0.000 2.445 47 L HA 0.887 5.227 4.340 0.000 0.000 0.262 47 L C -1.672 175.276 176.870 0.131 0.000 0.974 47 L CA -0.805 54.105 54.840 0.117 0.000 0.822 47 L CB 1.922 43.975 42.059 -0.009 0.000 1.339 47 L HN 0.703 nan 8.230 nan 0.000 0.409 48 V N 3.170 123.109 119.914 0.041 0.000 2.881 48 V HA 0.648 4.768 4.120 0.000 0.000 0.316 48 V C -0.928 175.108 176.094 -0.097 0.000 1.070 48 V CA -0.279 61.972 62.300 -0.082 0.000 0.976 48 V CB 1.943 33.716 31.823 -0.084 0.000 1.038 48 V HN 0.840 nan 8.190 nan 0.000 0.446 49 Q N 3.443 123.154 119.800 -0.147 0.000 2.280 49 Q HA 0.409 4.749 4.340 0.000 0.000 0.259 49 Q C -2.290 173.655 176.000 -0.092 0.000 0.964 49 Q CA -0.517 55.242 55.803 -0.073 0.000 0.844 49 Q CB 2.057 30.833 28.738 0.064 0.000 1.334 49 Q HN 0.654 nan 8.270 nan 0.000 0.423 50 L N 2.716 123.868 121.223 -0.119 0.000 2.381 50 L HA 0.664 5.004 4.340 0.000 0.000 0.274 50 L C -1.281 175.512 176.870 -0.128 0.000 0.988 50 L CA 0.142 54.900 54.840 -0.137 0.000 0.824 50 L CB 2.297 44.218 42.059 -0.229 0.000 1.263 50 L HN 0.479 nan 8.230 nan 0.000 0.410 51 T N 6.563 120.993 114.554 -0.206 0.000 2.815 51 T HA 0.562 4.912 4.350 0.000 0.000 0.289 51 T C -0.548 174.026 174.700 -0.211 0.000 1.000 51 T CA -0.194 61.750 62.100 -0.259 0.000 0.958 51 T CB 0.662 69.211 68.868 -0.531 0.000 0.944 51 T HN 0.435 nan 8.240 nan 0.000 0.442 52 L N 3.695 124.888 121.223 -0.051 0.000 2.316 52 L HA 0.514 4.854 4.340 0.000 0.000 0.280 52 L C 0.675 177.576 176.870 0.052 0.000 1.006 52 L CA -0.881 53.966 54.840 0.013 0.000 0.836 52 L CB 1.239 43.397 42.059 0.164 0.000 1.221 52 L HN 0.356 nan 8.230 nan 0.000 0.418 53 R N 0.738 121.216 120.500 -0.036 0.000 2.643 53 R HA 0.043 4.383 4.340 0.000 0.000 0.270 53 R C 1.418 177.703 176.300 -0.026 0.000 1.061 53 R CA 0.283 56.353 56.100 -0.050 0.000 1.107 53 R CB 1.092 31.354 30.300 -0.064 0.000 0.999 53 R HN 0.805 nan 8.270 nan 0.000 0.460 54 S N 1.722 117.304 115.700 -0.197 0.000 2.382 54 S HA -0.174 4.296 4.470 0.000 0.000 0.228 54 S C 1.214 175.794 174.600 -0.033 0.000 1.027 54 S CA 1.184 59.117 58.200 -0.444 0.000 0.991 54 S CB -0.135 62.594 63.200 -0.785 0.000 0.823 54 S HN 0.651 nan 8.310 nan 0.000 0.469 55 E N 1.670 121.857 120.200 -0.021 0.000 2.273 55 E HA -0.033 4.317 4.350 0.000 0.000 0.198 55 E C 1.960 178.584 176.600 0.041 0.000 1.002 55 E CA 1.117 57.532 56.400 0.025 0.000 0.828 55 E CB -0.722 28.977 29.700 -0.001 0.000 0.747 55 E HN 0.747 nan 8.360 nan 0.000 0.491 56 G N -0.658 108.152 108.800 0.016 0.000 2.662 56 G HA2 0.040 4.000 3.960 0.000 0.000 0.212 56 G HA3 0.040 4.000 3.960 0.000 0.000 0.212 56 G C 0.118 174.912 174.900 -0.176 0.000 1.141 56 G CA -0.371 44.666 45.100 -0.104 0.000 0.797 56 G HN 0.026 nan 8.290 nan 0.000 0.531 57 F N 0.341 120.311 119.950 0.032 0.000 2.380 57 F HA 0.325 4.852 4.527 0.000 0.000 0.325 57 F C 1.391 177.238 175.800 0.078 0.000 1.136 57 F CA -0.477 57.576 58.000 0.088 0.000 1.171 57 F CB 1.411 40.529 39.000 0.196 0.000 1.230 57 F HN 0.075 nan 8.300 nan 0.000 0.554 58 D N -0.783 119.782 120.400 0.275 0.000 2.327 58 D HA 0.034 4.674 4.640 0.000 0.000 0.205 58 D C 0.063 176.455 176.300 0.153 0.000 0.989 58 D CA 0.824 54.917 54.000 0.154 0.000 0.873 58 D CB 0.383 41.247 40.800 0.107 0.000 0.955 58 D HN 0.421 nan 8.370 nan 0.000 0.515 59 T N -1.013 113.659 114.554 0.197 0.000 2.900 59 T HA 0.438 4.789 4.350 0.000 0.000 0.303 59 T C -2.065 172.753 174.700 0.195 0.000 1.142 59 T CA -0.532 61.651 62.100 0.139 0.000 1.007 59 T CB 1.604 70.504 68.868 0.053 0.000 1.156 59 T HN 0.035 nan 8.240 nan 0.000 0.490 60 Y N 1.438 121.731 120.300 -0.011 0.000 2.521 60 Y HA 0.670 5.221 4.550 0.000 0.000 0.332 60 Y C -1.078 174.799 175.900 -0.038 0.000 1.121 60 Y CA -0.882 57.178 58.100 -0.066 0.000 1.037 60 Y CB 1.502 39.964 38.460 0.002 0.000 1.330 60 Y HN 0.692 nan 8.280 nan 0.000 0.452 61 R N 4.222 124.361 120.500 -0.602 0.000 2.572 61 R HA 0.629 4.969 4.340 0.000 0.000 0.273 61 R C -2.348 173.800 176.300 -0.253 0.000 1.168 61 R CA -0.390 55.542 56.100 -0.279 0.000 1.021 61 R CB 1.104 31.273 30.300 -0.219 0.000 1.249 61 R HN 0.804 nan 8.270 nan 0.000 0.423 62 C N 5.878 125.137 119.300 -0.067 0.000 3.362 62 C HA 0.313 4.773 4.460 0.000 0.000 0.276 62 C C 0.658 175.668 174.990 0.033 0.000 1.102 62 C CA -0.659 58.377 59.018 0.030 0.000 1.361 62 C CB 0.093 27.864 27.740 0.052 0.000 1.822 62 C HN 0.996 nan 8.230 nan 0.000 0.538 63 D N 1.662 122.075 120.400 0.022 0.000 2.149 63 D HA -0.086 4.554 4.640 0.000 0.000 0.194 63 D C 0.951 177.261 176.300 0.016 0.000 1.001 63 D CA 1.428 55.438 54.000 0.016 0.000 0.849 63 D CB 0.236 41.041 40.800 0.008 0.000 0.939 63 D HN 0.579 nan 8.370 nan 0.000 0.449 64 R N 0.156 120.664 120.500 0.013 0.000 2.651 64 R HA 0.294 4.634 4.340 0.000 0.000 0.278 64 R C -0.682 175.610 176.300 -0.013 0.000 1.010 64 R CA -0.564 55.538 56.100 0.003 0.000 0.896 64 R CB 1.576 31.876 30.300 0.001 0.000 1.211 64 R HN 0.050 nan 8.270 nan 0.000 0.456 65 N N 1.719 120.411 118.700 -0.014 0.000 2.416 65 N HA 0.210 4.950 4.740 0.000 0.000 0.246 65 N C -0.543 174.938 175.510 -0.048 0.000 1.260 65 N CA 0.180 53.211 53.050 -0.031 0.000 0.897 65 N CB 0.790 39.268 38.487 -0.015 0.000 1.110 65 N HN 0.172 nan 8.380 nan 0.000 0.439 66 L N 0.863 122.040 121.223 -0.077 0.000 2.455 66 L HA 0.521 4.861 4.340 0.000 0.000 0.264 66 L C -1.203 175.633 176.870 -0.057 0.000 0.968 66 L CA -0.668 54.121 54.840 -0.085 0.000 0.827 66 L CB 1.955 43.909 42.059 -0.175 0.000 1.317 66 L HN 0.563 nan 8.230 nan 0.000 0.407 67 A N 4.882 127.688 122.820 -0.022 0.000 2.536 67 A HA 0.590 4.910 4.320 0.000 0.000 0.329 67 A C -0.589 177.016 177.584 0.035 0.000 1.321 67 A CA -0.414 51.630 52.037 0.012 0.000 0.804 67 A CB 0.530 19.538 19.000 0.013 0.000 1.126 67 A HN 0.724 nan 8.150 nan 0.000 0.480 68 M N 2.376 122.013 119.600 0.063 0.000 2.143 68 M HA 0.316 4.796 4.480 0.000 0.000 0.348 68 M C 0.879 177.261 176.300 0.137 0.000 1.375 68 M CA 0.317 55.657 55.300 0.067 0.000 1.124 68 M CB 1.079 33.693 32.600 0.024 0.000 1.669 68 M HN 0.708 nan 8.290 nan 0.000 0.469 69 G N 3.549 112.407 108.800 0.097 0.000 2.349 69 G HA2 0.508 4.468 3.960 0.000 0.000 0.281 69 G HA3 0.508 4.468 3.960 0.000 0.000 0.281 69 G C -0.955 174.018 174.900 0.121 0.000 1.182 69 G CA -0.350 44.821 45.100 0.117 0.000 0.899 69 G HN 0.555 nan 8.290 nan 0.000 0.455 70 V N 3.685 123.710 119.914 0.185 0.000 2.638 70 V HA 0.257 4.377 4.120 0.000 0.000 0.306 70 V C -0.306 175.892 176.094 0.172 0.000 1.052 70 V CA -1.346 61.053 62.300 0.165 0.000 0.885 70 V CB 2.001 33.956 31.823 0.221 0.000 0.999 70 V HN 0.787 nan 8.190 nan 0.000 0.424 71 N N 4.551 123.321 118.700 0.117 0.000 2.399 71 N HA 0.186 4.926 4.740 0.000 0.000 0.259 71 N C 0.914 176.502 175.510 0.130 0.000 1.160 71 N CA -0.017 53.099 53.050 0.110 0.000 0.946 71 N CB 1.127 39.659 38.487 0.076 0.000 1.156 71 N HN 0.688 nan 8.380 nan 0.000 0.489 72 L N 2.405 123.727 121.223 0.165 0.000 2.275 72 L HA -0.115 4.226 4.340 0.000 0.000 0.215 72 L C 1.924 178.875 176.870 0.135 0.000 1.119 72 L CA 0.834 55.789 54.840 0.192 0.000 0.790 72 L CB -0.491 41.689 42.059 0.202 0.000 0.919 72 L HN 0.477 nan 8.230 nan 0.000 0.443 73 T N -0.689 113.927 114.554 0.104 0.000 2.708 73 T HA -0.154 4.196 4.350 0.000 0.000 0.266 73 T C 2.190 176.926 174.700 0.061 0.000 1.037 73 T CA 1.659 63.806 62.100 0.078 0.000 1.146 73 T CB -0.148 68.760 68.868 0.066 0.000 0.865 73 T HN 0.281 nan 8.240 nan 0.000 0.435 74 S N 1.379 117.114 115.700 0.058 0.000 2.372 74 S HA -0.165 4.305 4.470 0.000 0.000 0.227 74 S C 2.052 176.673 174.600 0.034 0.000 1.044 74 S CA 1.690 59.914 58.200 0.040 0.000 1.050 74 S CB -0.446 62.777 63.200 0.039 0.000 0.901 74 S HN 0.476 nan 8.310 nan 0.000 0.447 75 M N 0.879 120.511 119.600 0.054 0.000 2.254 75 M HA -0.043 4.438 4.480 0.000 0.000 0.265 75 M C 2.221 178.551 176.300 0.050 0.000 1.066 75 M CA 1.189 56.514 55.300 0.041 0.000 1.123 75 M CB -0.212 32.419 32.600 0.051 0.000 1.388 75 M HN 0.290 nan 8.290 nan 0.000 0.425 76 S N 0.708 116.448 115.700 0.066 0.000 2.359 76 S HA -0.177 4.293 4.470 0.000 0.000 0.224 76 S C 1.843 176.450 174.600 0.012 0.000 1.035 76 S CA 1.564 59.794 58.200 0.050 0.000 1.018 76 S CB -0.199 63.037 63.200 0.061 0.000 0.876 76 S HN 0.534 nan 8.310 nan 0.000 0.448 77 K N 0.265 120.668 120.400 0.005 0.000 2.147 77 K HA -0.016 4.304 4.320 0.000 0.000 0.205 77 K C 2.055 178.615 176.600 -0.067 0.000 1.049 77 K CA 1.213 57.489 56.287 -0.018 0.000 0.936 77 K CB -0.389 32.105 32.500 -0.009 0.000 0.722 77 K HN 0.437 nan 8.250 nan 0.000 0.446 78 I N 1.197 121.716 120.570 -0.085 0.000 2.226 78 I HA -0.276 3.894 4.170 0.000 0.000 0.245 78 I C 2.159 178.241 176.117 -0.058 0.000 1.100 78 I CA 1.212 62.400 61.300 -0.187 0.000 1.374 78 I CB -0.068 37.849 38.000 -0.139 0.000 1.057 78 I HN 0.076 nan 8.210 nan 0.000 0.413 79 L N -0.066 121.153 121.223 -0.007 0.000 2.313 79 L HA -0.089 4.252 4.340 0.000 0.000 0.214 79 L C 2.314 179.085 176.870 -0.164 0.000 1.119 79 L CA 0.620 55.412 54.840 -0.080 0.000 0.809 79 L CB -0.373 41.666 42.059 -0.033 0.000 0.933 79 L HN 0.128 nan 8.230 nan 0.000 0.449 80 K N -0.225 120.122 120.400 -0.088 0.000 2.280 80 K HA -0.111 4.210 4.320 0.000 0.000 0.202 80 K C 1.688 178.244 176.600 -0.074 0.000 1.047 80 K CA 1.071 57.313 56.287 -0.074 0.000 0.942 80 K CB -0.275 32.202 32.500 -0.038 0.000 0.739 80 K HN 0.427 nan 8.250 nan 0.000 0.457 81 C N 1.039 120.299 119.300 -0.066 0.000 2.573 81 C HA 0.301 4.761 4.460 0.000 0.000 0.273 81 C C 1.213 176.246 174.990 0.071 0.000 1.346 81 C CA -0.852 58.187 59.018 0.035 0.000 1.702 81 C CB -1.561 26.214 27.740 0.059 0.000 1.751 81 C HN 0.244 nan 8.230 nan 0.000 0.583 82 A N 0.437 123.100 122.820 -0.262 0.000 2.330 82 A HA 0.777 5.098 4.320 0.000 0.000 0.329 82 A C 0.284 177.716 177.584 -0.254 0.000 1.135 82 A CA 0.093 51.812 52.037 -0.530 0.000 0.817 82 A CB 0.491 18.627 19.000 -1.440 0.000 1.269 82 A HN 0.436 nan 8.150 nan 0.000 0.469 83 G N -0.667 108.034 108.800 -0.166 0.000 2.552 83 G HA2 0.429 4.390 3.960 0.000 0.000 0.324 83 G HA3 0.429 4.390 3.960 0.000 0.000 0.324 83 G C 0.050 174.887 174.900 -0.105 0.000 1.217 83 G CA -0.508 44.536 45.100 -0.095 0.000 0.989 83 G HN 0.670 nan 8.290 nan 0.000 0.490 84 N N -0.865 117.795 118.700 -0.067 0.000 2.354 84 N HA -0.014 4.726 4.740 0.000 0.000 0.179 84 N C 1.560 177.042 175.510 -0.047 0.000 1.021 84 N CA 0.645 53.658 53.050 -0.061 0.000 0.887 84 N CB 0.336 38.797 38.487 -0.043 0.000 0.974 84 N HN 0.454 nan 8.380 nan 0.000 0.437 85 E N 0.360 120.540 120.200 -0.033 0.000 2.478 85 E HA 0.050 4.400 4.350 0.000 0.000 0.194 85 E C -0.774 175.820 176.600 -0.010 0.000 1.045 85 E CA 0.059 56.449 56.400 -0.017 0.000 0.868 85 E CB 0.043 29.739 29.700 -0.007 0.000 0.885 85 E HN 0.263 nan 8.360 nan 0.000 0.505 86 D N -0.033 120.353 120.400 -0.024 0.000 2.455 86 D HA 0.030 4.670 4.640 0.000 0.000 0.241 86 D C -0.004 176.308 176.300 0.019 0.000 1.138 86 D CA 0.215 54.215 54.000 0.001 0.000 0.877 86 D CB 0.576 41.361 40.800 -0.024 0.000 1.187 86 D HN 0.073 nan 8.370 nan 0.000 0.451 87 I N 2.869 123.475 120.570 0.060 0.000 2.452 87 I HA 0.108 4.278 4.170 0.000 0.000 0.287 87 I C 0.398 176.600 176.117 0.142 0.000 1.079 87 I CA 0.015 61.363 61.300 0.081 0.000 1.387 87 I CB 0.332 38.377 38.000 0.074 0.000 1.404 87 I HN 0.105 nan 8.210 nan 0.000 0.522 88 I N 5.827 126.488 120.570 0.153 0.000 2.412 88 I HA 0.328 4.498 4.170 0.000 0.000 0.296 88 I C -0.227 176.017 176.117 0.212 0.000 0.987 88 I CA -0.319 61.135 61.300 0.255 0.000 1.180 88 I CB 1.777 39.906 38.000 0.215 0.000 1.340 88 I HN 0.471 nan 8.210 nan 0.000 0.455 89 T N 6.882 121.545 114.554 0.182 0.000 2.864 89 T HA 0.477 4.827 4.350 0.000 0.000 0.299 89 T C -0.177 174.523 174.700 0.001 0.000 1.011 89 T CA -0.485 61.651 62.100 0.060 0.000 0.975 89 T CB 0.851 69.718 68.868 -0.003 0.000 0.962 89 T HN 0.262 nan 8.240 nan 0.000 0.448 90 L N 3.534 124.729 121.223 -0.046 0.000 2.371 90 L HA 0.682 5.022 4.340 0.000 0.000 0.272 90 L C 0.488 177.161 176.870 -0.328 0.000 1.124 90 L CA -0.592 54.184 54.840 -0.107 0.000 0.816 90 L CB 0.890 42.946 42.059 -0.006 0.000 1.129 90 L HN 0.484 nan 8.230 nan 0.000 0.448 91 R N 2.376 122.738 120.500 -0.229 0.000 2.536 91 R HA 0.740 5.080 4.340 0.000 0.000 0.269 91 R C -2.053 174.206 176.300 -0.067 0.000 1.113 91 R CA -0.401 55.531 56.100 -0.281 0.000 0.948 91 R CB 1.955 32.118 30.300 -0.228 0.000 1.237 91 R HN 0.741 nan 8.270 nan 0.000 0.441 92 A N 3.521 126.363 122.820 0.037 0.000 2.488 92 A HA 0.467 4.787 4.320 0.000 0.000 0.298 92 A C -0.905 176.731 177.584 0.087 0.000 1.044 92 A CA -0.891 51.216 52.037 0.117 0.000 0.693 92 A CB 1.560 20.697 19.000 0.227 0.000 1.272 92 A HN 0.731 nan 8.150 nan 0.000 0.402 93 E N 0.740 120.962 120.200 0.036 0.000 2.435 93 E HA 0.052 4.403 4.350 0.000 0.000 0.254 93 E C -0.188 176.432 176.600 0.033 0.000 1.289 93 E CA -0.293 56.120 56.400 0.022 0.000 0.983 93 E CB 0.742 30.444 29.700 0.004 0.000 1.010 93 E HN 0.677 nan 8.360 nan 0.000 0.509 94 D N 0.179 120.590 120.400 0.018 0.000 2.149 94 D HA -0.083 4.557 4.640 0.000 0.000 0.206 94 D C 0.546 176.848 176.300 0.004 0.000 0.967 94 D CA 0.986 54.993 54.000 0.012 0.000 0.848 94 D CB 0.090 40.894 40.800 0.007 0.000 0.998 94 D HN 0.209 nan 8.370 nan 0.000 0.474 95 N N 0.159 118.861 118.700 0.003 0.000 2.806 95 N HA 0.325 5.065 4.740 0.000 0.000 0.315 95 N C -1.113 174.399 175.510 0.002 0.000 1.738 95 N CA -0.209 52.842 53.050 0.001 0.000 0.993 95 N CB 0.660 39.147 38.487 0.001 0.000 1.324 95 N HN -0.003 nan 8.380 nan 0.000 0.493 96 A N -0.067 122.755 122.820 0.004 0.000 2.256 96 A HA 0.444 4.764 4.320 0.000 0.000 0.318 96 A C 0.130 177.717 177.584 0.004 0.000 1.103 96 A CA -0.529 51.511 52.037 0.004 0.000 0.860 96 A CB 0.573 19.577 19.000 0.008 0.000 1.182 96 A HN 0.482 nan 8.150 nan 0.000 0.501 97 D N -0.917 119.485 120.400 0.003 0.000 2.469 97 D HA 0.178 4.818 4.640 0.000 0.000 0.213 97 D C 0.339 176.642 176.300 0.004 0.000 1.135 97 D CA 0.681 54.684 54.000 0.005 0.000 0.834 97 D CB 0.209 41.012 40.800 0.005 0.000 1.009 97 D HN 0.552 nan 8.370 nan 0.000 0.507 98 T N -1.260 113.294 114.554 0.000 0.000 2.903 98 T HA 0.606 4.957 4.350 0.000 0.000 0.299 98 T C -1.456 173.240 174.700 -0.007 0.000 1.093 98 T CA -1.067 61.031 62.100 -0.004 0.000 1.002 98 T CB 2.028 70.893 68.868 -0.005 0.000 1.127 98 T HN 0.025 nan 8.240 nan 0.000 0.488 99 L N 3.161 124.374 121.223 -0.015 0.000 2.343 99 L HA 0.859 5.199 4.340 0.000 0.000 0.278 99 L C -0.052 176.800 176.870 -0.031 0.000 0.996 99 L CA -0.493 54.335 54.840 -0.020 0.000 0.831 99 L CB 1.047 43.078 42.059 -0.048 0.000 1.232 99 L HN 1.028 nan 8.230 nan 0.000 0.413 100 A N 5.608 128.405 122.820 -0.038 0.000 2.409 100 A HA 0.639 4.959 4.320 0.000 0.000 0.262 100 A C -0.765 176.771 177.584 -0.080 0.000 1.113 100 A CA -0.195 51.805 52.037 -0.063 0.000 0.790 100 A CB 0.040 18.994 19.000 -0.077 0.000 1.046 100 A HN 0.708 nan 8.150 nan 0.000 0.496 101 L N 2.478 123.636 121.223 -0.108 0.000 2.346 101 L HA 0.649 4.989 4.340 0.000 0.000 0.274 101 L C -0.549 176.108 176.870 -0.356 0.000 1.007 101 L CA -0.436 54.302 54.840 -0.170 0.000 0.818 101 L CB 2.240 44.202 42.059 -0.162 0.000 1.284 101 L HN 0.405 nan 8.230 nan 0.000 0.424 102 V N 2.674 122.404 119.914 -0.306 0.000 2.569 102 V HA 0.484 4.604 4.120 0.000 0.000 0.301 102 V C -1.177 174.933 176.094 0.026 0.000 1.044 102 V CA -0.486 61.658 62.300 -0.260 0.000 0.874 102 V CB 1.616 33.374 31.823 -0.109 0.000 1.002 102 V HN 0.345 nan 8.190 nan 0.000 0.424 103 F N 3.276 123.272 119.950 0.077 0.000 2.449 103 F HA 0.613 5.140 4.527 0.001 0.000 0.342 103 F C 0.408 176.235 175.800 0.045 0.000 1.127 103 F CA -1.669 56.374 58.000 0.073 0.000 0.975 103 F CB 1.727 40.795 39.000 0.114 0.000 1.146 103 F HN 0.649 nan 8.300 nan 0.000 0.444 104 E N 1.560 121.894 120.200 0.223 0.000 2.216 104 E HA 0.766 5.116 4.350 0.000 0.000 0.260 104 E C -1.188 175.468 176.600 0.093 0.000 0.880 104 E CA -1.135 55.338 56.400 0.122 0.000 0.765 104 E CB 2.004 31.749 29.700 0.075 0.000 1.174 104 E HN 0.574 nan 8.360 nan 0.000 0.417 105 A N 4.475 127.340 122.820 0.076 0.000 2.425 105 A HA 0.312 4.632 4.320 0.000 0.000 0.249 105 A C -1.695 175.912 177.584 0.038 0.000 1.084 105 A CA -1.207 50.861 52.037 0.053 0.000 0.781 105 A CB 0.096 19.124 19.000 0.047 0.000 1.019 105 A HN 0.633 nan 8.150 nan 0.000 0.490 106 P HA -0.117 nan 4.420 nan 0.000 0.225 106 P C 1.068 178.380 177.300 0.019 0.000 1.156 106 P CA 0.999 64.112 63.100 0.023 0.000 0.787 106 P CB -0.233 31.477 31.700 0.018 0.000 0.802 107 N N -0.075 118.636 118.700 0.018 0.000 2.661 107 N HA -0.221 4.519 4.740 0.000 0.000 0.196 107 N C 0.756 176.275 175.510 0.015 0.000 1.129 107 N CA 0.246 53.305 53.050 0.015 0.000 0.938 107 N CB -0.385 38.111 38.487 0.015 0.000 0.966 107 N HN 0.048 nan 8.380 nan 0.000 0.450 108 Q N 0.008 119.818 119.800 0.016 0.000 1.943 108 Q HA -0.349 3.991 4.340 0.000 0.000 0.474 108 Q C 0.595 176.605 176.000 0.017 0.000 0.847 108 Q CA 2.715 58.528 55.803 0.017 0.000 0.733 108 Q CB -0.235 28.510 28.738 0.012 0.000 4.200 108 Q HN 0.568 nan 8.270 nan 0.000 0.824 109 E N -3.133 117.074 120.200 0.013 0.000 4.252 109 E HA -0.178 4.172 4.350 0.000 0.000 0.153 109 E C -0.821 175.788 176.600 0.014 0.000 0.999 109 E CA 1.918 58.325 56.400 0.012 0.000 2.672 109 E CB -0.685 29.023 29.700 0.013 0.000 1.576 109 E HN 0.390 nan 8.360 nan 0.000 0.598 110 K N 0.876 121.290 120.400 0.024 0.000 2.185 110 K HA 0.593 4.914 4.320 0.000 0.000 0.269 110 K C -1.290 175.333 176.600 0.038 0.000 0.987 110 K CA -0.403 55.903 56.287 0.032 0.000 0.865 110 K CB 1.448 33.977 32.500 0.048 0.000 1.090 110 K HN -0.025 nan 8.250 nan 0.000 0.450 111 V N 2.670 122.598 119.914 0.024 0.000 2.668 111 V HA 0.287 4.407 4.120 0.000 0.000 0.304 111 V C -0.944 175.139 176.094 -0.017 0.000 1.071 111 V CA -0.863 61.449 62.300 0.021 0.000 0.894 111 V CB 2.081 33.901 31.823 -0.005 0.000 1.008 111 V HN 0.815 nan 8.190 nan 0.000 0.425 112 S N 2.759 118.459 115.700 0.000 0.000 2.578 112 S HA 0.667 5.137 4.470 0.000 0.000 0.301 112 S C -0.894 173.534 174.600 -0.287 0.000 1.091 112 S CA -0.634 57.492 58.200 -0.123 0.000 1.032 112 S CB 1.827 65.102 63.200 0.124 0.000 1.064 112 S HN 0.856 nan 8.310 nan 0.000 0.508 113 D N 1.307 121.388 120.400 -0.532 0.000 2.337 113 D HA 0.242 4.882 4.640 0.000 0.000 0.238 113 D C -1.745 174.230 176.300 -0.541 0.000 1.331 113 D CA -0.086 53.662 54.000 -0.420 0.000 0.967 113 D CB 0.514 41.148 40.800 -0.276 0.000 1.382 113 D HN 0.419 nan 8.370 nan 0.000 0.549 114 Y N 0.872 120.982 120.300 -0.316 0.000 2.528 114 Y HA 0.446 4.996 4.550 -0.000 0.000 0.335 114 Y C 0.429 176.227 175.900 -0.170 0.000 1.093 114 Y CA -0.825 57.142 58.100 -0.221 0.000 1.134 114 Y CB 1.890 40.205 38.460 -0.241 0.000 1.253 114 Y HN 0.204 nan 8.280 nan 0.000 0.478 115 E N 3.088 123.330 120.200 0.070 0.000 2.274 115 E HA 0.437 4.787 4.350 0.000 0.000 0.269 115 E C -1.792 174.824 176.600 0.027 0.000 0.891 115 E CA -0.793 55.614 56.400 0.013 0.000 0.784 115 E CB 1.405 31.097 29.700 -0.014 0.000 1.225 115 E HN 0.721 nan 8.360 nan 0.000 0.412 116 M N 4.348 123.954 119.600 0.009 0.000 2.243 116 M HA 0.456 4.936 4.480 0.000 0.000 0.324 116 M C -1.284 175.018 176.300 0.003 0.000 1.031 116 M CA -0.628 54.678 55.300 0.009 0.000 0.949 116 M CB 1.189 33.784 32.600 -0.008 0.000 1.615 116 M HN 0.363 nan 8.290 nan 0.000 0.430 117 K N 3.729 124.135 120.400 0.011 0.000 2.326 117 K HA 0.446 4.766 4.320 0.000 0.000 0.275 117 K C -0.846 175.761 176.600 0.013 0.000 1.018 117 K CA -0.043 56.251 56.287 0.011 0.000 0.962 117 K CB 0.850 33.359 32.500 0.015 0.000 0.953 117 K HN 0.658 nan 8.250 nan 0.000 0.475 118 L N 2.682 123.913 121.223 0.012 0.000 2.492 118 L HA 0.623 4.963 4.340 0.000 0.000 0.263 118 L C -0.194 176.692 176.870 0.027 0.000 1.062 118 L CA -1.139 53.712 54.840 0.019 0.000 0.817 118 L CB 1.078 43.146 42.059 0.014 0.000 1.441 118 L HN 0.691 nan 8.230 nan 0.000 0.493 119 M N -1.151 118.470 119.600 0.035 0.000 2.365 119 M HA 0.415 4.896 4.480 0.000 0.000 0.288 119 M C -1.976 174.348 176.300 0.039 0.000 1.152 119 M CA -0.689 54.633 55.300 0.037 0.000 0.948 119 M CB 2.163 34.789 32.600 0.044 0.000 1.729 119 M HN 0.224 nan 8.290 nan 0.000 0.487 120 D N 4.806 125.226 120.400 0.032 0.000 2.390 120 D HA 0.567 5.207 4.640 0.000 0.000 0.249 120 D C -0.926 175.395 176.300 0.035 0.000 1.144 120 D CA 0.488 54.506 54.000 0.030 0.000 0.880 120 D CB 0.955 41.769 40.800 0.023 0.000 1.182 120 D HN 0.596 nan 8.370 nan 0.000 0.451 121 L N 0.750 121.995 121.223 0.036 0.000 2.424 121 L HA 0.456 4.796 4.340 0.000 0.000 0.258 121 L C -0.443 176.444 176.870 0.028 0.000 0.995 121 L CA -1.129 53.732 54.840 0.034 0.000 0.821 121 L CB 1.747 43.831 42.059 0.042 0.000 1.383 121 L HN 0.115 nan 8.230 nan 0.000 0.410 122 D N 1.067 121.481 120.400 0.024 0.000 2.163 122 D HA 0.612 5.252 4.640 0.000 0.000 0.248 122 D C -0.815 175.494 176.300 0.015 0.000 1.035 122 D CA -0.545 53.465 54.000 0.017 0.000 0.872 122 D CB 2.467 43.275 40.800 0.014 0.000 1.183 122 D HN 0.530 nan 8.370 nan 0.000 0.445 123 V N -0.888 119.029 119.914 0.006 0.000 2.612 123 V HA 0.359 4.480 4.120 0.000 0.000 0.301 123 V C -0.384 175.700 176.094 -0.016 0.000 1.059 123 V CA -1.075 61.222 62.300 -0.005 0.000 0.886 123 V CB 1.394 33.212 31.823 -0.007 0.000 1.007 123 V HN 0.554 nan 8.190 nan 0.000 0.426 124 E N 3.726 123.911 120.200 -0.025 0.000 2.180 124 E HA 0.217 4.567 4.350 0.000 0.000 0.283 124 E C -0.421 176.149 176.600 -0.050 0.000 1.061 124 E CA -0.431 55.949 56.400 -0.034 0.000 0.861 124 E CB 1.264 30.944 29.700 -0.035 0.000 1.056 124 E HN 0.705 nan 8.360 nan 0.000 0.407 125 Q N 3.143 122.915 119.800 -0.046 0.000 2.263 125 Q HA 0.011 4.351 4.340 0.000 0.000 0.289 125 Q C -0.395 175.565 176.000 -0.067 0.000 1.061 125 Q CA 0.368 56.136 55.803 -0.058 0.000 0.927 125 Q CB 0.468 29.177 28.738 -0.048 0.000 1.154 125 Q HN 0.485 nan 8.270 nan 0.000 0.378 126 L N 2.446 123.615 121.223 -0.089 0.000 2.305 126 L HA 0.315 4.655 4.340 0.000 0.000 0.281 126 L C 0.902 177.712 176.870 -0.101 0.000 1.085 126 L CA -0.590 54.190 54.840 -0.101 0.000 0.813 126 L CB 0.886 42.866 42.059 -0.132 0.000 1.157 126 L HN 0.629 nan 8.230 nan 0.000 0.436 127 G N 4.460 113.209 108.800 -0.084 0.000 2.358 127 G HA2 0.453 4.413 3.960 0.000 0.000 0.273 127 G HA3 0.453 4.413 3.960 0.000 0.000 0.273 127 G C -0.339 174.501 174.900 -0.100 0.000 1.215 127 G CA -0.400 44.654 45.100 -0.078 0.000 0.910 127 G HN 0.500 nan 8.290 nan 0.000 0.467 128 I N 4.507 125.012 120.570 -0.109 0.000 2.321 128 I HA 0.261 4.431 4.170 0.000 0.000 0.291 128 I C -1.616 174.466 176.117 -0.059 0.000 0.998 128 I CA -1.666 59.559 61.300 -0.125 0.000 1.227 128 I CB 1.942 39.826 38.000 -0.194 0.000 1.368 128 I HN 0.378 nan 8.210 nan 0.000 0.466 129 P HA 0.352 nan 4.420 nan 0.000 0.284 129 P C -0.737 176.548 177.300 -0.025 0.000 1.258 129 P CA -0.673 62.406 63.100 -0.035 0.000 0.824 129 P CB 0.923 32.599 31.700 -0.041 0.000 1.038 130 E N 0.691 120.876 120.200 -0.026 0.000 2.442 130 E HA 0.161 4.511 4.350 0.000 0.000 0.262 130 E C -0.219 176.339 176.600 -0.070 0.000 1.004 130 E CA 0.610 56.993 56.400 -0.028 0.000 0.928 130 E CB 0.285 29.971 29.700 -0.024 0.000 0.937 130 E HN 0.438 nan 8.360 nan 0.000 0.446 131 Q N 2.079 121.813 119.800 -0.110 0.000 2.386 131 Q HA 0.261 4.601 4.340 0.000 0.000 0.274 131 Q C -1.623 174.159 176.000 -0.363 0.000 1.011 131 Q CA -0.717 54.934 55.803 -0.253 0.000 0.867 131 Q CB 1.329 29.870 28.738 -0.328 0.000 1.409 131 Q HN 0.357 nan 8.270 nan 0.000 0.395 132 E N 2.567 122.566 120.200 -0.335 0.000 2.175 132 E HA 0.267 4.617 4.350 0.000 0.000 0.278 132 E C -1.208 175.187 176.600 -0.341 0.000 0.969 132 E CA -0.409 55.853 56.400 -0.228 0.000 0.796 132 E CB 0.945 30.579 29.700 -0.108 0.000 1.104 132 E HN 0.578 nan 8.360 nan 0.000 0.395 133 Y N 0.579 120.872 120.300 -0.012 0.000 2.361 133 Y HA 0.075 4.625 4.550 0.000 0.000 0.332 133 Y C 1.606 177.498 175.900 -0.014 0.000 1.101 133 Y CA -0.317 57.776 58.100 -0.012 0.000 1.137 133 Y CB 1.594 40.039 38.460 -0.026 0.000 1.207 133 Y HN 0.428 nan 8.280 nan 0.000 0.463 134 S N -0.025 115.752 115.700 0.129 0.000 2.461 134 S HA -0.020 4.450 4.470 0.000 0.000 0.228 134 S C 0.127 174.761 174.600 0.056 0.000 1.005 134 S CA 0.408 58.647 58.200 0.065 0.000 0.942 134 S CB 0.017 63.244 63.200 0.045 0.000 0.776 134 S HN 0.597 nan 8.310 nan 0.000 0.514 135 c N 1.688 120.330 118.600 0.071 0.000 2.551 135 c HA 0.633 5.204 4.570 0.000 0.000 0.332 135 c C -0.838 173.249 174.090 -0.004 0.000 1.139 135 c CA -0.665 55.678 56.329 0.022 0.000 1.328 135 c CB 1.076 43.591 42.510 0.007 0.000 1.903 135 c HN 0.186 nan 8.230 nan 0.000 0.459 136 V N 5.657 125.552 119.914 -0.031 0.000 2.409 136 V HA 0.470 4.590 4.120 0.000 0.000 0.290 136 V C -0.298 175.744 176.094 -0.086 0.000 1.017 136 V CA -0.481 61.768 62.300 -0.085 0.000 0.841 136 V CB 1.504 33.279 31.823 -0.080 0.000 1.003 136 V HN 0.619 nan 8.190 nan 0.000 0.426 137 V N 4.851 124.698 119.914 -0.112 0.000 2.394 137 V HA 0.454 4.574 4.120 0.000 0.000 0.282 137 V C 0.158 176.182 176.094 -0.117 0.000 1.031 137 V CA -0.688 61.559 62.300 -0.088 0.000 0.881 137 V CB 1.709 33.493 31.823 -0.065 0.000 0.982 137 V HN 0.766 nan 8.190 nan 0.000 0.451 138 K N 7.024 127.372 120.400 -0.086 0.000 2.339 138 K HA 0.746 5.066 4.320 0.000 0.000 0.264 138 K C -0.758 175.808 176.600 -0.057 0.000 0.986 138 K CA -0.413 55.819 56.287 -0.093 0.000 0.866 138 K CB 1.321 33.777 32.500 -0.073 0.000 1.103 138 K HN 0.884 nan 8.250 nan 0.000 0.441 139 M N 1.805 121.366 119.600 -0.065 0.000 2.683 139 M HA 0.574 5.054 4.480 0.000 0.000 0.274 139 M C -2.845 173.451 176.300 -0.008 0.000 1.272 139 M CA -2.381 52.908 55.300 -0.018 0.000 0.833 139 M CB 2.115 34.725 32.600 0.016 0.000 1.708 139 M HN 0.104 nan 8.290 nan 0.000 0.463 140 P HA 0.159 nan 4.420 nan 0.000 0.271 140 P C 0.143 177.493 177.300 0.082 0.000 1.216 140 P CA -0.144 62.982 63.100 0.043 0.000 0.771 140 P CB 0.900 32.624 31.700 0.039 0.000 0.864 141 S N 1.908 117.677 115.700 0.116 0.000 2.395 141 S HA -0.052 4.418 4.470 0.000 0.000 0.225 141 S C 2.203 176.911 174.600 0.181 0.000 1.027 141 S CA 0.918 59.249 58.200 0.218 0.000 0.965 141 S CB -1.608 61.791 63.200 0.332 0.000 0.812 141 S HN 0.494 nan 8.310 nan 0.000 0.482 142 G N 1.983 110.843 108.800 0.100 0.000 2.556 142 G HA2 -0.343 3.617 3.960 0.000 0.000 0.220 142 G HA3 -0.343 3.617 3.960 0.000 0.000 0.220 142 G C 1.418 176.333 174.900 0.025 0.000 1.156 142 G CA 1.452 46.580 45.100 0.047 0.000 0.766 142 G HN 0.603 nan 8.290 nan 0.000 0.583 143 E N -0.347 119.877 120.200 0.039 0.000 2.072 143 E HA -0.050 4.300 4.350 0.000 0.000 0.190 143 E C 2.031 178.614 176.600 -0.028 0.000 0.982 143 E CA 0.547 56.947 56.400 0.000 0.000 0.803 143 E CB -0.487 29.223 29.700 0.018 0.000 0.755 143 E HN 0.301 nan 8.360 nan 0.000 0.453 144 F N 1.099 120.973 119.950 -0.126 0.000 2.043 144 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 144 F C 2.102 177.802 175.800 -0.168 0.000 1.121 144 F CA 1.930 59.815 58.000 -0.193 0.000 1.199 144 F CB -1.050 37.894 39.000 -0.094 0.000 0.968 144 F HN 0.107 nan 8.300 nan 0.000 0.478 145 A N 0.163 122.871 122.820 -0.186 0.000 1.940 145 A HA -0.252 4.068 4.320 0.000 0.000 0.219 145 A C 2.411 179.838 177.584 -0.262 0.000 1.176 145 A CA 1.909 53.789 52.037 -0.261 0.000 0.631 145 A CB -0.905 18.032 19.000 -0.106 0.000 0.814 145 A HN 0.493 nan 8.150 nan 0.000 0.446 146 R N -0.833 119.551 120.500 -0.194 0.000 2.081 146 R HA -0.079 4.261 4.340 0.000 0.000 0.235 146 R C 1.940 178.092 176.300 -0.246 0.000 1.131 146 R CA 1.662 57.653 56.100 -0.182 0.000 0.960 146 R CB -0.363 29.864 30.300 -0.122 0.000 0.856 146 R HN 0.518 nan 8.270 nan 0.000 0.436 147 I N -0.096 120.288 120.570 -0.311 0.000 2.142 147 I HA -0.364 3.806 4.170 0.000 0.000 0.240 147 I C 2.352 178.243 176.117 -0.377 0.000 1.078 147 I CA 1.249 62.336 61.300 -0.356 0.000 1.343 147 I CB -0.181 37.489 38.000 -0.550 0.000 1.046 147 I HN 0.304 nan 8.210 nan 0.000 0.405 148 C N 0.103 119.096 119.300 -0.511 0.000 2.413 148 C HA -0.174 4.286 4.460 0.000 0.000 0.277 148 C C 2.911 177.715 174.990 -0.311 0.000 1.265 148 C CA 1.146 59.908 59.018 -0.427 0.000 1.752 148 C CB -1.321 26.075 27.740 -0.574 0.000 1.998 148 C HN 0.475 nan 8.230 nan 0.000 0.489 149 R N 1.138 121.451 120.500 -0.311 0.000 2.057 149 R HA -0.114 4.226 4.340 0.000 0.000 0.229 149 R C 1.748 177.796 176.300 -0.421 0.000 1.136 149 R CA 2.024 57.954 56.100 -0.284 0.000 0.952 149 R CB -0.503 29.660 30.300 -0.228 0.000 0.848 149 R HN 0.364 nan 8.270 nan 0.000 0.430 150 D N 0.915 121.065 120.400 -0.416 0.000 2.116 150 D HA -0.187 4.454 4.640 0.000 0.000 0.193 150 D C 1.961 178.018 176.300 -0.405 0.000 0.998 150 D CA 1.394 55.095 54.000 -0.499 0.000 0.836 150 D CB -0.195 40.440 40.800 -0.276 0.000 0.951 150 D HN 0.298 nan 8.370 nan 0.000 0.449 151 L N 0.728 121.812 121.223 -0.233 0.000 2.291 151 L HA -0.063 4.277 4.340 0.000 0.000 0.214 151 L C 2.163 178.988 176.870 -0.074 0.000 1.120 151 L CA 0.822 55.596 54.840 -0.110 0.000 0.799 151 L CB -0.353 41.676 42.059 -0.050 0.000 0.925 151 L HN 0.048 nan 8.230 nan 0.000 0.446 152 S N -2.219 113.413 115.700 -0.114 0.000 2.607 152 S HA -0.116 4.354 4.470 0.000 0.000 0.224 152 S C 1.431 176.080 174.600 0.082 0.000 0.969 152 S CA 0.240 58.422 58.200 -0.030 0.000 0.927 152 S CB -0.690 62.477 63.200 -0.056 0.000 0.772 152 S HN 0.550 nan 8.310 nan 0.000 0.533 153 H N 0.212 119.258 119.070 -0.041 0.000 2.524 153 H HA 0.145 4.701 4.556 0.000 0.000 0.282 153 H C 1.285 176.601 175.328 -0.019 0.000 1.016 153 H CA 0.809 56.838 56.048 -0.031 0.000 1.270 153 H CB 0.139 29.882 29.762 -0.032 0.000 1.394 153 H HN 0.409 nan 8.280 nan 0.000 0.568 154 I N -0.773 119.851 120.570 0.090 0.000 3.194 154 I HA 0.207 4.377 4.170 0.000 0.000 0.271 154 I C 1.388 177.530 176.117 0.041 0.000 1.150 154 I CA 0.697 62.031 61.300 0.056 0.000 1.440 154 I CB -0.042 37.980 38.000 0.037 0.000 1.276 154 I HN 0.159 nan 8.210 nan 0.000 0.457 155 G N 0.964 109.786 108.800 0.037 0.000 2.721 155 G HA2 0.423 4.383 3.960 0.000 0.000 0.296 155 G HA3 0.423 4.383 3.960 0.000 0.000 0.296 155 G C -1.415 173.505 174.900 0.033 0.000 1.383 155 G CA 0.048 45.168 45.100 0.033 0.000 0.788 155 G HN 0.173 nan 8.290 nan 0.000 0.500 156 D N -1.886 118.536 120.400 0.037 0.000 2.563 156 D HA 0.542 5.182 4.640 0.000 0.000 0.237 156 D C 0.308 176.647 176.300 0.064 0.000 1.282 156 D CA 0.346 54.372 54.000 0.043 0.000 0.816 156 D CB 0.884 41.706 40.800 0.037 0.000 1.066 156 D HN 0.661 nan 8.370 nan 0.000 0.501 157 A N -0.231 122.627 122.820 0.065 0.000 2.475 157 A HA 0.708 5.028 4.320 0.000 0.000 0.301 157 A C -1.419 176.219 177.584 0.089 0.000 1.059 157 A CA -0.904 51.183 52.037 0.084 0.000 0.710 157 A CB 2.292 21.329 19.000 0.060 0.000 1.288 157 A HN 0.303 nan 8.150 nan 0.000 0.408 158 V N 2.432 122.426 119.914 0.133 0.000 2.555 158 V HA 0.679 4.799 4.120 0.000 0.000 0.302 158 V C -0.958 175.218 176.094 0.136 0.000 1.038 158 V CA -0.464 61.931 62.300 0.158 0.000 0.887 158 V CB 1.798 33.763 31.823 0.237 0.000 0.991 158 V HN 0.799 nan 8.190 nan 0.000 0.434 159 V N 8.160 128.128 119.914 0.090 0.000 2.350 159 V HA 0.496 4.616 4.120 0.000 0.000 0.276 159 V C 0.057 176.172 176.094 0.034 0.000 1.028 159 V CA -0.337 61.981 62.300 0.030 0.000 0.860 159 V CB 1.200 33.021 31.823 -0.004 0.000 0.990 159 V HN 0.681 nan 8.190 nan 0.000 0.453 160 I N 4.927 125.513 120.570 0.026 0.000 2.362 160 I HA 0.522 4.693 4.170 0.000 0.000 0.289 160 I C 0.071 176.126 176.117 -0.102 0.000 0.994 160 I CA -0.111 61.134 61.300 -0.092 0.000 1.158 160 I CB 1.966 40.009 38.000 0.072 0.000 1.315 160 I HN 0.698 nan 8.210 nan 0.000 0.451 161 S N 5.099 120.694 115.700 -0.174 0.000 2.532 161 S HA 0.593 5.063 4.470 0.000 0.000 0.299 161 S C -0.754 173.762 174.600 -0.140 0.000 1.105 161 S CA -0.780 57.352 58.200 -0.114 0.000 1.018 161 S CB 1.818 64.969 63.200 -0.081 0.000 1.021 161 S HN 0.774 nan 8.310 nan 0.000 0.483 162 c N 2.711 121.255 118.600 -0.093 0.000 2.561 162 c HA 0.998 5.568 4.570 0.000 0.000 0.319 162 c C 0.086 174.147 174.090 -0.049 0.000 1.198 162 c CA 0.317 56.595 56.329 -0.084 0.000 1.665 162 c CB 0.423 42.887 42.510 -0.077 0.000 2.258 162 c HN 1.476 nan 8.230 nan 0.000 0.493 163 A N 3.939 126.734 122.820 -0.041 0.000 2.568 163 A HA 0.611 4.931 4.320 0.000 0.000 0.291 163 A C 0.523 178.096 177.584 -0.019 0.000 1.159 163 A CA -0.451 51.570 52.037 -0.026 0.000 0.679 163 A CB 0.578 19.564 19.000 -0.024 0.000 1.285 163 A HN 0.920 nan 8.150 nan 0.000 0.428 164 K N -0.388 120.004 120.400 -0.013 0.000 2.163 164 K HA -0.298 4.022 4.320 0.000 0.000 0.210 164 K C 0.935 177.530 176.600 -0.008 0.000 1.048 164 K CA 3.014 59.295 56.287 -0.009 0.000 0.928 164 K CB -0.189 32.307 32.500 -0.007 0.000 0.716 164 K HN 0.801 nan 8.250 nan 0.000 0.459 165 D N -2.887 117.508 120.400 -0.009 0.000 2.431 165 D HA 0.170 4.810 4.640 0.000 0.000 0.227 165 D C 0.683 176.982 176.300 -0.002 0.000 1.030 165 D CA 0.277 54.275 54.000 -0.004 0.000 0.897 165 D CB 0.730 41.528 40.800 -0.004 0.000 1.058 165 D HN 0.208 nan 8.370 nan 0.000 0.500 166 G N -0.591 108.204 108.800 -0.009 0.000 2.466 166 G HA2 0.424 4.384 3.960 0.000 0.000 0.291 166 G HA3 0.424 4.384 3.960 0.000 0.000 0.291 166 G C -2.214 172.666 174.900 -0.033 0.000 1.460 166 G CA -0.588 44.509 45.100 -0.006 0.000 0.791 166 G HN 0.226 nan 8.290 nan 0.000 0.505 167 V N 0.130 120.023 119.914 -0.036 0.000 2.448 167 V HA 0.843 4.963 4.120 0.000 0.000 0.295 167 V C -0.350 175.628 176.094 -0.193 0.000 1.025 167 V CA -0.801 61.413 62.300 -0.143 0.000 0.859 167 V CB 1.399 33.134 31.823 -0.147 0.000 0.988 167 V HN 0.988 nan 8.190 nan 0.000 0.431 168 K N 6.088 126.305 120.400 -0.305 0.000 2.292 168 K HA 0.599 4.919 4.320 0.000 0.000 0.257 168 K C -1.928 174.461 176.600 -0.352 0.000 0.940 168 K CA -0.501 55.673 56.287 -0.187 0.000 0.811 168 K CB 1.513 33.969 32.500 -0.073 0.000 1.120 168 K HN 0.511 nan 8.250 nan 0.000 0.428 169 F N 2.235 122.220 119.950 0.057 0.000 2.426 169 F HA 0.358 4.885 4.527 0.000 0.000 0.348 169 F C 0.074 175.899 175.800 0.041 0.000 1.124 169 F CA -0.519 57.522 58.000 0.067 0.000 1.008 169 F CB 2.140 41.185 39.000 0.076 0.000 1.139 169 F HN 0.592 nan 8.300 nan 0.000 0.452 170 S N 2.796 118.600 115.700 0.173 0.000 2.548 170 S HA 0.959 5.429 4.470 0.000 0.000 0.276 170 S C -1.152 173.499 174.600 0.085 0.000 1.129 170 S CA -0.399 57.862 58.200 0.103 0.000 0.931 170 S CB 1.729 64.963 63.200 0.056 0.000 1.068 170 S HN 1.013 nan 8.310 nan 0.000 0.480 171 A N 1.887 124.746 122.820 0.064 0.000 2.569 171 A HA 0.956 5.276 4.320 0.000 0.000 0.290 171 A C -0.498 177.108 177.584 0.036 0.000 1.136 171 A CA -0.784 51.283 52.037 0.051 0.000 0.710 171 A CB 1.694 20.724 19.000 0.049 0.000 1.303 171 A HN 1.291 nan 8.150 nan 0.000 0.413 172 S N -1.530 114.189 115.700 0.031 0.000 2.556 172 S HA 0.833 5.303 4.470 0.000 0.000 0.271 172 S C -0.220 174.395 174.600 0.024 0.000 1.135 172 S CA 0.259 58.474 58.200 0.025 0.000 0.858 172 S CB 1.698 64.910 63.200 0.020 0.000 1.114 172 S HN 2.166 nan 8.310 nan 0.000 0.468 173 G N 1.594 110.407 108.800 0.021 0.000 2.706 173 G HA2 0.420 4.380 3.960 0.000 0.000 0.307 173 G HA3 0.420 4.380 3.960 0.000 0.000 0.307 173 G C -0.072 174.837 174.900 0.015 0.000 1.307 173 G CA -0.297 44.815 45.100 0.019 0.000 0.790 173 G HN 0.617 nan 8.290 nan 0.000 0.503 174 E N -0.882 119.326 120.200 0.013 0.000 2.097 174 E HA -0.183 4.167 4.350 0.000 0.000 0.196 174 E C 2.463 179.069 176.600 0.009 0.000 1.000 174 E CA 2.317 58.723 56.400 0.010 0.000 0.804 174 E CB -0.183 29.522 29.700 0.007 0.000 0.740 174 E HN 0.411 nan 8.360 nan 0.000 0.454 175 L N -3.300 117.930 121.223 0.012 0.000 2.418 175 L HA 0.397 4.737 4.340 0.000 0.000 0.218 175 L C 1.053 177.930 176.870 0.012 0.000 1.125 175 L CA 0.875 55.721 54.840 0.010 0.000 0.835 175 L CB -0.062 42.003 42.059 0.011 0.000 0.953 175 L HN 0.134 nan 8.230 nan 0.000 0.454 176 G N 0.176 108.984 108.800 0.014 0.000 2.302 176 G HA2 0.024 3.984 3.960 0.000 0.000 0.276 176 G HA3 0.024 3.984 3.960 0.000 0.000 0.276 176 G C -1.598 173.313 174.900 0.018 0.000 1.316 176 G CA -0.463 44.646 45.100 0.015 0.000 0.988 176 G HN 0.690 nan 8.290 nan 0.000 0.479 177 N N -0.657 118.054 118.700 0.018 0.000 2.319 177 N HA 0.698 5.439 4.740 0.000 0.000 0.305 177 N C 0.027 175.551 175.510 0.023 0.000 1.103 177 N CA -0.181 52.882 53.050 0.021 0.000 0.815 177 N CB 2.417 40.916 38.487 0.019 0.000 1.288 177 N HN 1.062 nan 8.380 nan 0.000 0.493 178 G N -0.225 108.591 108.800 0.027 0.000 2.473 178 G HA2 0.493 4.453 3.960 0.000 0.000 0.321 178 G HA3 0.493 4.453 3.960 0.000 0.000 0.321 178 G C -1.271 173.653 174.900 0.040 0.000 1.200 178 G CA -0.791 44.327 45.100 0.029 0.000 0.963 178 G HN 0.709 nan 8.290 nan 0.000 0.483 179 N N 0.233 118.960 118.700 0.044 0.000 2.732 179 N HA 0.259 4.999 4.740 0.000 0.000 0.247 179 N C -0.663 174.888 175.510 0.070 0.000 1.305 179 N CA -0.443 52.641 53.050 0.057 0.000 0.762 179 N CB 0.701 39.211 38.487 0.039 0.000 1.361 179 N HN 0.406 nan 8.380 nan 0.000 0.545 180 I N 1.009 121.645 120.570 0.110 0.000 2.371 180 I HA 0.278 4.448 4.170 0.000 0.000 0.290 180 I C 0.326 176.553 176.117 0.183 0.000 1.028 180 I CA -0.375 61.006 61.300 0.135 0.000 1.345 180 I CB 1.099 39.187 38.000 0.147 0.000 1.407 180 I HN 0.169 nan 8.210 nan 0.000 0.501 181 K N 7.439 127.916 120.400 0.128 0.000 2.413 181 K HA 0.549 4.869 4.320 0.000 0.000 0.257 181 K C -1.396 175.274 176.600 0.116 0.000 0.946 181 K CA -0.660 55.692 56.287 0.109 0.000 0.823 181 K CB 1.699 34.232 32.500 0.056 0.000 1.109 181 K HN 0.606 nan 8.250 nan 0.000 0.427 182 L N 3.259 124.569 121.223 0.145 0.000 2.280 182 L HA 0.288 4.628 4.340 0.000 0.000 0.287 182 L C -0.254 176.661 176.870 0.075 0.000 1.023 182 L CA -0.585 54.331 54.840 0.127 0.000 0.819 182 L CB 1.814 43.995 42.059 0.205 0.000 1.212 182 L HN 0.582 nan 8.230 nan 0.000 0.420 183 S N 2.412 118.143 115.700 0.052 0.000 2.489 183 S HA 0.100 4.570 4.470 0.000 0.000 0.277 183 S C 0.005 174.622 174.600 0.028 0.000 1.230 183 S CA -0.498 57.721 58.200 0.032 0.000 1.053 183 S CB 1.189 64.404 63.200 0.025 0.000 0.955 183 S HN 0.578 nan 8.310 nan 0.000 0.488 184 Q N 3.586 123.397 119.800 0.019 0.000 2.436 184 Q HA -0.026 4.314 4.340 0.000 0.000 0.292 184 Q C 1.078 177.085 176.000 0.013 0.000 1.229 184 Q CA 0.275 56.086 55.803 0.014 0.000 1.008 184 Q CB -0.687 28.055 28.738 0.005 0.000 1.220 184 Q HN 0.916 nan 8.270 nan 0.000 0.432 185 T N 0.867 115.430 114.554 0.015 0.000 4.287 185 T HA -0.353 3.998 4.350 0.000 0.000 0.447 185 T C 0.855 175.561 174.700 0.010 0.000 0.897 185 T CA 0.952 63.059 62.100 0.013 0.000 1.088 185 T CB -0.991 67.882 68.868 0.009 0.000 1.003 185 T HN 0.705 nan 8.240 nan 0.000 0.442 186 S N -0.504 115.200 115.700 0.008 0.000 5.361 186 S HA 0.108 4.578 4.470 0.000 0.000 0.140 186 S C 0.366 174.969 174.600 0.005 0.000 1.100 186 S CA 0.366 58.569 58.200 0.006 0.000 1.373 186 S CB -0.915 62.289 63.200 0.007 0.000 1.803 186 S HN 1.102 nan 8.310 nan 0.000 0.495 187 N N 0.827 119.530 118.700 0.005 0.000 2.332 187 N HA 0.487 5.227 4.740 0.000 0.000 0.285 187 N C -0.671 174.841 175.510 0.004 0.000 1.292 187 N CA -0.402 52.650 53.050 0.004 0.000 0.947 187 N CB 0.330 38.820 38.487 0.005 0.000 1.084 187 N HN 0.113 nan 8.380 nan 0.000 0.529 188 V N -0.120 119.796 119.914 0.003 0.000 2.462 188 V HA 0.207 4.327 4.120 0.000 0.000 0.288 188 V C -0.914 175.182 176.094 0.003 0.000 1.020 188 V CA -0.250 62.051 62.300 0.002 0.000 0.857 188 V CB 1.018 32.842 31.823 0.002 0.000 1.013 188 V HN 0.961 nan 8.190 nan 0.000 0.431 189 D N 3.644 124.045 120.400 0.003 0.000 2.490 189 D HA 0.260 4.900 4.640 0.000 0.000 0.246 189 D C 0.590 176.892 176.300 0.003 0.000 1.196 189 D CA 0.208 54.210 54.000 0.003 0.000 0.812 189 D CB 0.487 41.289 40.800 0.004 0.000 1.191 189 D HN 0.460 nan 8.370 nan 0.000 0.531 190 K N -0.274 120.127 120.400 0.002 0.000 1.979 190 K HA -0.219 4.101 4.320 0.000 0.000 0.715 190 K C -0.321 176.281 176.600 0.003 0.000 1.991 190 K CA 1.059 57.347 56.287 0.002 0.000 1.066 190 K CB -0.897 31.604 32.500 0.002 0.000 1.952 190 K HN 0.225 nan 8.250 nan 0.000 0.444 191 E N -0.825 119.376 120.200 0.003 0.000 7.414 191 E HA -0.222 4.128 4.350 0.000 0.000 0.232 191 E C -0.034 176.570 176.600 0.006 0.000 1.440 191 E CA 1.170 57.573 56.400 0.005 0.000 2.488 191 E CB -0.471 29.232 29.700 0.006 0.000 1.608 191 E HN 0.502 nan 8.360 nan 0.000 0.478 192 E N 0.166 120.371 120.200 0.010 0.000 4.191 192 E HA -0.049 4.301 4.350 0.000 0.000 0.576 192 E C 0.650 177.258 176.600 0.013 0.000 0.354 192 E CA 0.576 56.984 56.400 0.013 0.000 3.711 192 E CB -0.026 29.684 29.700 0.017 0.000 2.371 192 E HN 0.516 nan 8.360 nan 0.000 0.331 193 E N -1.235 118.975 120.200 0.017 0.000 3.153 193 E HA -0.334 4.016 4.350 0.000 0.000 0.255 193 E C -0.476 176.134 176.600 0.017 0.000 0.915 193 E CA 0.437 56.847 56.400 0.017 0.000 0.721 193 E CB -0.609 29.099 29.700 0.014 0.000 1.366 193 E HN 0.372 nan 8.360 nan 0.000 0.457 194 A N 1.013 123.841 122.820 0.012 0.000 2.484 194 A HA 0.298 4.618 4.320 0.000 0.000 0.268 194 A C 0.081 177.672 177.584 0.012 0.000 1.114 194 A CA 0.012 52.055 52.037 0.010 0.000 0.780 194 A CB 0.544 19.546 19.000 0.004 0.000 1.061 194 A HN 0.054 nan 8.150 nan 0.000 0.505 195 V N 3.647 123.571 119.914 0.018 0.000 2.407 195 V HA 0.604 4.724 4.120 0.000 0.000 0.278 195 V C 0.693 176.792 176.094 0.008 0.000 1.037 195 V CA 0.311 62.623 62.300 0.020 0.000 0.900 195 V CB 1.278 33.125 31.823 0.040 0.000 0.983 195 V HN 1.047 nan 8.190 nan 0.000 0.459 196 T N 5.287 119.839 114.554 -0.003 0.000 2.912 196 T HA 0.751 5.101 4.350 0.000 0.000 0.299 196 T C -1.129 173.560 174.700 -0.018 0.000 1.052 196 T CA -0.518 61.577 62.100 -0.009 0.000 0.996 196 T CB 1.408 70.268 68.868 -0.013 0.000 1.070 196 T HN 0.383 nan 8.240 nan 0.000 0.465 197 I N 2.860 123.420 120.570 -0.017 0.000 2.478 197 I HA 0.381 4.551 4.170 0.000 0.000 0.287 197 I C -0.259 175.846 176.117 -0.019 0.000 1.042 197 I CA -0.737 60.550 61.300 -0.022 0.000 1.067 197 I CB 2.213 40.203 38.000 -0.017 0.000 1.233 197 I HN 0.688 nan 8.210 nan 0.000 0.431 198 E N 6.898 127.085 120.200 -0.022 0.000 2.035 198 E HA 0.400 4.750 4.350 0.000 0.000 0.271 198 E C -0.758 175.838 176.600 -0.007 0.000 0.953 198 E CA -0.378 56.014 56.400 -0.014 0.000 0.777 198 E CB 1.548 31.239 29.700 -0.014 0.000 1.104 198 E HN 0.382 nan 8.360 nan 0.000 0.408 199 M N 3.010 122.607 119.600 -0.005 0.000 2.364 199 M HA 0.304 4.784 4.480 0.000 0.000 0.334 199 M C -0.411 175.891 176.300 0.002 0.000 1.107 199 M CA -0.295 55.005 55.300 -0.001 0.000 0.988 199 M CB 1.380 33.976 32.600 -0.006 0.000 1.673 199 M HN 0.370 nan 8.290 nan 0.000 0.441 200 N N 1.594 120.299 118.700 0.007 0.000 2.606 200 N HA 0.144 4.884 4.740 0.000 0.000 0.208 200 N C -0.950 174.562 175.510 0.003 0.000 1.046 200 N CA 0.581 53.634 53.050 0.005 0.000 0.891 200 N CB 0.645 39.137 38.487 0.009 0.000 1.344 200 N HN 0.570 nan 8.380 nan 0.000 0.437 201 E N -0.933 119.270 120.200 0.005 0.000 2.456 201 E HA 0.516 4.866 4.350 0.000 0.000 0.276 201 E C -2.752 173.849 176.600 0.002 0.000 0.981 201 E CA -1.839 54.562 56.400 0.002 0.000 0.814 201 E CB 1.206 30.907 29.700 0.001 0.000 1.382 201 E HN -0.097 nan 8.360 nan 0.000 0.459 202 P HA 0.347 nan 4.420 nan 0.000 0.276 202 P C -0.964 176.334 177.300 -0.002 0.000 1.244 202 P CA -0.495 62.601 63.100 -0.007 0.000 0.801 202 P CB 0.729 32.422 31.700 -0.012 0.000 1.006 203 V N 0.519 120.431 119.914 -0.005 0.000 3.049 203 V HA 0.588 4.708 4.120 0.000 0.000 0.309 203 V C -0.729 175.358 176.094 -0.011 0.000 1.148 203 V CA -0.716 61.586 62.300 0.004 0.000 0.990 203 V CB 2.015 33.857 31.823 0.032 0.000 1.039 203 V HN 0.521 nan 8.190 nan 0.000 0.430 204 Q N 1.915 121.706 119.800 -0.015 0.000 2.263 204 Q HA 0.766 5.106 4.340 0.000 0.000 0.266 204 Q C -2.319 173.644 176.000 -0.062 0.000 1.002 204 Q CA -0.450 55.331 55.803 -0.037 0.000 0.790 204 Q CB 2.171 30.883 28.738 -0.042 0.000 1.272 204 Q HN 0.718 nan 8.270 nan 0.000 0.435 205 L N 0.996 122.161 121.223 -0.097 0.000 2.301 205 L HA 0.714 5.054 4.340 0.000 0.000 0.249 205 L C -0.650 175.948 176.870 -0.454 0.000 1.069 205 L CA -0.672 53.991 54.840 -0.294 0.000 0.865 205 L CB 2.315 44.129 42.059 -0.407 0.000 1.467 205 L HN 0.509 nan 8.230 nan 0.000 0.419 206 T N 0.266 114.366 114.554 -0.755 0.000 2.921 206 T HA 0.801 5.151 4.350 0.000 0.000 0.297 206 T C -1.302 172.983 174.700 -0.691 0.000 1.013 206 T CA -0.266 61.538 62.100 -0.494 0.000 0.990 206 T CB 0.877 69.607 68.868 -0.230 0.000 1.023 206 T HN 0.218 nan 8.240 nan 0.000 0.447 207 F N 0.503 120.500 119.950 0.078 0.000 2.692 207 F HA 0.773 5.300 4.527 0.000 0.000 0.320 207 F C -0.111 175.745 175.800 0.092 0.000 1.123 207 F CA -1.455 56.596 58.000 0.084 0.000 0.961 207 F CB 1.278 40.347 39.000 0.114 0.000 1.383 207 F HN 0.600 nan 8.300 nan 0.000 0.483 208 A N 1.102 124.118 122.820 0.326 0.000 2.260 208 A HA 0.608 4.928 4.320 0.000 0.000 0.314 208 A C 0.375 178.092 177.584 0.221 0.000 1.257 208 A CA -0.407 51.784 52.037 0.257 0.000 0.871 208 A CB 0.329 19.537 19.000 0.347 0.000 1.166 208 A HN 0.900 nan 8.150 nan 0.000 0.522 209 L N 2.063 123.363 121.223 0.128 0.000 2.201 209 L HA -0.139 4.201 4.340 0.000 0.000 0.212 209 L C 2.706 179.575 176.870 -0.002 0.000 1.105 209 L CA 1.491 56.357 54.840 0.044 0.000 0.775 209 L CB -0.374 41.687 42.059 0.003 0.000 0.913 209 L HN 0.998 nan 8.230 nan 0.000 0.440 210 R N 0.011 120.526 120.500 0.025 0.000 2.134 210 R HA -0.276 4.064 4.340 0.000 0.000 0.248 210 R C 2.012 178.288 176.300 -0.039 0.000 1.143 210 R CA 2.338 58.413 56.100 -0.042 0.000 0.957 210 R CB -0.600 29.641 30.300 -0.099 0.000 0.867 210 R HN 0.294 nan 8.270 nan 0.000 0.441 211 Y N 0.310 120.567 120.300 -0.071 0.000 2.365 211 Y HA 0.099 4.649 4.550 0.000 0.000 0.293 211 Y C 2.095 177.503 175.900 -0.820 0.000 1.119 211 Y CA 0.684 58.612 58.100 -0.286 0.000 1.203 211 Y CB 0.050 38.324 38.460 -0.310 0.000 1.026 211 Y HN -0.023 nan 8.280 nan 0.000 0.549 212 L N -0.103 120.851 121.223 -0.449 0.000 2.275 212 L HA -0.198 4.142 4.340 0.000 0.000 0.215 212 L C 1.675 178.365 176.870 -0.300 0.000 1.119 212 L CA 0.898 55.476 54.840 -0.437 0.000 0.790 212 L CB -0.364 41.614 42.059 -0.137 0.000 0.919 212 L HN 0.288 nan 8.230 nan 0.000 0.443 213 N N -0.406 118.138 118.700 -0.260 0.000 2.376 213 N HA -0.042 4.698 4.740 0.000 0.000 0.177 213 N C 1.746 177.078 175.510 -0.297 0.000 1.024 213 N CA 0.847 53.735 53.050 -0.269 0.000 0.893 213 N CB -0.019 38.297 38.487 -0.285 0.000 0.980 213 N HN 0.194 nan 8.380 nan 0.000 0.439 214 F N 0.491 120.303 119.950 -0.231 0.000 2.171 214 F HA -0.118 4.409 4.527 0.000 0.000 0.300 214 F C 1.848 177.602 175.800 -0.076 0.000 1.090 214 F CA 0.932 58.850 58.000 -0.136 0.000 1.293 214 F CB -0.290 38.646 39.000 -0.107 0.000 1.013 214 F HN -0.028 nan 8.300 nan 0.000 0.486 215 F N 0.173 120.038 119.950 -0.142 0.000 2.206 215 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 215 F C 2.749 178.358 175.800 -0.318 0.000 1.090 215 F CA 1.415 59.054 58.000 -0.602 0.000 1.323 215 F CB -2.081 36.628 39.000 -0.486 0.000 1.028 215 F HN -0.035 nan 8.300 nan 0.000 0.492 216 T N -2.342 112.247 114.554 0.057 0.000 3.139 216 T HA -0.146 4.204 4.350 0.000 0.000 0.267 216 T C 1.612 176.258 174.700 -0.089 0.000 1.164 216 T CA 0.716 62.827 62.100 0.020 0.000 1.075 216 T CB -0.484 68.355 68.868 -0.049 0.000 0.904 216 T HN 0.134 nan 8.240 nan 0.000 0.540 217 K N 0.835 121.184 120.400 -0.084 0.000 2.486 217 K HA 0.343 4.663 4.320 0.000 0.000 0.194 217 K C 2.013 178.556 176.600 -0.095 0.000 1.033 217 K CA 0.460 56.706 56.287 -0.069 0.000 1.004 217 K CB -0.124 32.370 32.500 -0.010 0.000 0.798 217 K HN 0.463 nan 8.250 nan 0.000 0.495 218 A N 0.244 122.932 122.820 -0.220 0.000 2.259 218 A HA 0.000 4.320 4.320 0.000 0.000 0.208 218 A C 1.549 178.807 177.584 -0.543 0.000 1.201 218 A CA 0.612 52.403 52.037 -0.411 0.000 0.824 218 A CB -0.406 18.258 19.000 -0.561 0.000 0.838 218 A HN 0.140 nan 8.150 nan 0.000 0.485 219 T N 1.432 115.792 114.554 -0.323 0.000 2.788 219 T HA -0.069 4.281 4.350 0.000 0.000 0.268 219 T C -0.457 174.210 174.700 -0.056 0.000 1.044 219 T CA 1.741 63.762 62.100 -0.133 0.000 1.139 219 T CB -0.862 67.993 68.868 -0.021 0.000 0.867 219 T HN 0.427 nan 8.240 nan 0.000 0.454 220 P HA 0.091 nan 4.420 nan 0.000 0.225 220 P C 1.153 178.444 177.300 -0.016 0.000 1.148 220 P CA 0.655 63.738 63.100 -0.029 0.000 0.779 220 P CB -0.165 31.515 31.700 -0.033 0.000 0.780 221 L N -2.492 118.712 121.223 -0.031 0.000 2.270 221 L HA 0.070 4.410 4.340 0.000 0.000 0.210 221 L C 1.068 177.971 176.870 0.055 0.000 1.104 221 L CA 0.670 55.513 54.840 0.005 0.000 0.804 221 L CB -0.004 42.057 42.059 0.002 0.000 0.937 221 L HN -0.049 nan 8.230 nan 0.000 0.450 222 S N -2.166 113.591 115.700 0.095 0.000 2.547 222 S HA 0.213 4.683 4.470 0.000 0.000 0.270 222 S C 0.568 175.246 174.600 0.129 0.000 1.150 222 S CA -0.149 58.126 58.200 0.125 0.000 0.850 222 S CB 1.573 64.887 63.200 0.190 0.000 1.118 222 S HN 0.109 nan 8.310 nan 0.000 0.461 223 S N 1.401 117.153 115.700 0.085 0.000 2.528 223 S HA 0.181 4.651 4.470 0.000 0.000 0.219 223 S C 0.779 175.425 174.600 0.076 0.000 0.985 223 S CA 0.779 59.023 58.200 0.074 0.000 0.914 223 S CB -0.372 62.854 63.200 0.043 0.000 0.776 223 S HN 1.075 nan 8.310 nan 0.000 0.526 224 T N -0.606 113.990 114.554 0.070 0.000 2.887 224 T HA 0.697 5.047 4.350 0.000 0.000 0.288 224 T C -0.943 173.750 174.700 -0.011 0.000 1.021 224 T CA -0.699 61.416 62.100 0.026 0.000 1.000 224 T CB 1.818 70.683 68.868 -0.006 0.000 1.034 224 T HN 0.193 nan 8.240 nan 0.000 0.467 225 V N 3.176 123.018 119.914 -0.119 0.000 2.680 225 V HA 0.830 4.951 4.120 0.000 0.000 0.309 225 V C -0.010 175.873 176.094 -0.353 0.000 1.052 225 V CA -0.170 61.904 62.300 -0.376 0.000 0.908 225 V CB 2.199 33.688 31.823 -0.557 0.000 1.001 225 V HN 1.343 nan 8.190 nan 0.000 0.431 226 T N 6.033 120.346 114.554 -0.401 0.000 2.824 226 T HA 0.655 5.005 4.350 0.000 0.000 0.280 226 T C -0.788 173.655 174.700 -0.429 0.000 0.995 226 T CA -0.641 61.250 62.100 -0.347 0.000 1.009 226 T CB 1.063 69.773 68.868 -0.264 0.000 0.955 226 T HN 0.570 nan 8.240 nan 0.000 0.452 227 L N 3.342 124.341 121.223 -0.374 0.000 2.287 227 L HA 0.495 4.835 4.340 0.000 0.000 0.287 227 L C 0.043 176.722 176.870 -0.319 0.000 1.022 227 L CA -0.839 53.781 54.840 -0.368 0.000 0.814 227 L CB 1.813 43.692 42.059 -0.299 0.000 1.217 227 L HN 0.704 nan 8.230 nan 0.000 0.420 228 S N 4.675 120.117 115.700 -0.431 0.000 2.449 228 S HA 0.739 5.209 4.470 0.000 0.000 0.310 228 S C -0.360 173.979 174.600 -0.435 0.000 1.096 228 S CA -0.545 57.325 58.200 -0.549 0.000 1.095 228 S CB 1.525 64.090 63.200 -1.058 0.000 1.007 228 S HN 0.503 nan 8.310 nan 0.000 0.474 229 M N 2.291 121.849 119.600 -0.069 0.000 2.446 229 M HA 0.534 5.014 4.480 0.000 0.000 0.294 229 M C -0.735 175.740 176.300 0.292 0.000 1.158 229 M CA -0.298 55.094 55.300 0.154 0.000 0.899 229 M CB 2.508 35.178 32.600 0.117 0.000 1.687 229 M HN 0.548 nan 8.290 nan 0.000 0.455 230 S N 0.728 116.601 115.700 0.289 0.000 2.550 230 S HA 0.751 5.221 4.470 0.000 0.000 0.270 230 S C -1.113 173.561 174.600 0.123 0.000 1.145 230 S CA -0.818 57.481 58.200 0.165 0.000 0.852 230 S CB 2.015 65.272 63.200 0.094 0.000 1.119 230 S HN 0.788 nan 8.310 nan 0.000 0.465 231 A N 1.927 124.787 122.820 0.066 0.000 2.511 231 A HA 0.434 4.755 4.320 0.000 0.000 0.242 231 A C 0.069 177.680 177.584 0.045 0.000 1.069 231 A CA 0.194 52.258 52.037 0.044 0.000 0.763 231 A CB -0.355 18.655 19.000 0.017 0.000 1.001 231 A HN 0.950 nan 8.150 nan 0.000 0.498 232 D N -0.892 119.532 120.400 0.042 0.000 2.686 232 D HA -0.138 4.502 4.640 0.000 0.000 0.235 232 D C 0.017 176.358 176.300 0.069 0.000 1.160 232 D CA 1.415 55.441 54.000 0.043 0.000 0.645 232 D CB -2.348 38.464 40.800 0.019 0.000 1.039 232 D HN 1.336 nan 8.370 nan 0.000 0.423 233 V N -5.178 114.809 119.914 0.121 0.000 3.159 233 V HA 0.804 4.924 4.120 0.000 0.000 0.308 233 V C -2.848 173.396 176.094 0.250 0.000 1.190 233 V CA -2.272 60.122 62.300 0.157 0.000 1.037 233 V CB 2.568 34.474 31.823 0.139 0.000 1.060 233 V HN -0.215 nan 8.190 nan 0.000 0.437 234 P HA 0.374 nan 4.420 nan 0.000 0.271 234 P C -0.439 177.016 177.300 0.258 0.000 1.226 234 P CA -0.072 63.200 63.100 0.286 0.000 0.765 234 P CB 0.629 32.498 31.700 0.283 0.000 0.835 235 L N 4.812 126.107 121.223 0.120 0.000 2.439 235 L HA 0.297 4.637 4.340 0.000 0.000 0.269 235 L C -0.759 175.957 176.870 -0.257 0.000 1.179 235 L CA 0.029 54.793 54.840 -0.127 0.000 0.828 235 L CB 0.654 42.389 42.059 -0.540 0.000 1.106 235 L HN 0.083 nan 8.230 nan 0.000 0.467 236 V N 5.505 125.158 119.914 -0.435 0.000 2.357 236 V HA 0.365 4.485 4.120 0.000 0.000 0.284 236 V C -0.252 175.532 176.094 -0.517 0.000 1.018 236 V CA -0.638 61.282 62.300 -0.633 0.000 0.841 236 V CB 1.386 32.718 31.823 -0.818 0.000 0.991 236 V HN 0.602 nan 8.190 nan 0.000 0.437 237 V N 4.506 124.163 119.914 -0.428 0.000 2.318 237 V HA 0.386 4.506 4.120 0.000 0.000 0.271 237 V C 0.139 176.033 176.094 -0.333 0.000 1.030 237 V CA -0.428 61.662 62.300 -0.350 0.000 0.844 237 V CB 1.130 32.889 31.823 -0.106 0.000 1.015 237 V HN 0.945 nan 8.190 nan 0.000 0.460 238 E N 3.942 123.859 120.200 -0.471 0.000 2.151 238 E HA 0.458 4.808 4.350 0.000 0.000 0.275 238 E C -1.708 174.639 176.600 -0.423 0.000 0.936 238 E CA -0.672 55.508 56.400 -0.366 0.000 0.777 238 E CB 1.184 30.670 29.700 -0.357 0.000 1.108 238 E HN 0.656 nan 8.360 nan 0.000 0.401 239 Y N 3.641 123.926 120.300 -0.026 0.000 2.388 239 Y HA 0.248 4.798 4.550 0.000 0.000 0.328 239 Y C 0.035 175.951 175.900 0.026 0.000 0.963 239 Y CA -0.990 57.122 58.100 0.019 0.000 1.240 239 Y CB 1.174 39.684 38.460 0.083 0.000 1.118 239 Y HN 0.187 nan 8.280 nan 0.000 0.484 240 K N 4.983 125.464 120.400 0.135 0.000 2.383 240 K HA 0.283 4.603 4.320 0.000 0.000 0.286 240 K C -0.488 176.167 176.600 0.091 0.000 1.051 240 K CA -0.065 56.288 56.287 0.110 0.000 0.974 240 K CB 1.047 33.581 32.500 0.058 0.000 0.968 240 K HN 0.639 nan 8.250 nan 0.000 0.475 241 I N 2.534 123.141 120.570 0.062 0.000 2.312 241 I HA 0.078 4.248 4.170 0.000 0.000 0.291 241 I C 0.661 176.776 176.117 -0.003 0.000 1.031 241 I CA -0.496 60.818 61.300 0.022 0.000 1.293 241 I CB 1.247 39.243 38.000 -0.007 0.000 1.403 241 I HN 0.556 nan 8.210 nan 0.000 0.484 242 A N 5.232 128.052 122.820 -0.000 0.000 2.572 242 A HA -0.034 4.286 4.320 0.000 0.000 0.256 242 A C 0.611 178.176 177.584 -0.031 0.000 1.041 242 A CA 0.204 52.235 52.037 -0.010 0.000 0.790 242 A CB -0.410 18.586 19.000 -0.007 0.000 0.947 242 A HN 0.912 nan 8.150 nan 0.000 0.518 243 D N 0.926 121.309 120.400 -0.029 0.000 2.945 243 D HA -0.185 4.455 4.640 0.000 0.000 0.225 243 D C 0.542 176.800 176.300 -0.070 0.000 1.158 243 D CA 1.796 55.772 54.000 -0.040 0.000 0.805 243 D CB -1.024 39.754 40.800 -0.036 0.000 1.098 243 D HN 0.709 nan 8.370 nan 0.000 0.426 244 M N -2.489 117.063 119.600 -0.080 0.000 2.049 244 M HA 0.319 4.799 4.480 0.000 0.000 0.223 244 M C 1.330 177.557 176.300 -0.122 0.000 1.356 244 M CA 1.179 56.406 55.300 -0.121 0.000 1.017 244 M CB 1.522 34.030 32.600 -0.154 0.000 1.639 244 M HN 0.184 nan 8.290 nan 0.000 0.583 245 G N 0.132 108.860 108.800 -0.120 0.000 2.563 245 G HA2 0.195 4.155 3.960 0.000 0.000 0.068 245 G HA3 0.195 4.155 3.960 0.000 0.000 0.068 245 G C -1.200 173.599 174.900 -0.168 0.000 1.001 245 G CA -0.280 44.681 45.100 -0.232 0.000 1.188 245 G HN 0.529 nan 8.290 nan 0.000 0.512 246 H N -1.548 117.506 119.070 -0.027 0.000 2.987 246 H HA 0.639 5.195 4.556 0.000 0.000 0.316 246 H C -2.311 172.985 175.328 -0.054 0.000 1.380 246 H CA -0.840 55.190 56.048 -0.030 0.000 1.160 246 H CB 1.767 31.502 29.762 -0.044 0.000 1.865 246 H HN 0.943 nan 8.280 nan 0.000 0.521 247 L N 1.812 123.138 121.223 0.172 0.000 2.343 247 L HA 0.452 4.792 4.340 0.000 0.000 0.278 247 L C -0.868 175.920 176.870 -0.137 0.000 0.996 247 L CA -0.286 54.555 54.840 0.001 0.000 0.831 247 L CB 1.396 43.435 42.059 -0.034 0.000 1.232 247 L HN 0.606 nan 8.230 nan 0.000 0.413 248 K N 4.454 124.697 120.400 -0.261 0.000 2.244 248 K HA 0.503 4.823 4.320 0.000 0.000 0.260 248 K C -1.651 174.600 176.600 -0.582 0.000 0.951 248 K CA -0.522 55.542 56.287 -0.371 0.000 0.826 248 K CB 1.539 33.880 32.500 -0.265 0.000 1.108 248 K HN 0.422 nan 8.250 nan 0.000 0.433 249 Y N 2.058 122.094 120.300 -0.440 0.000 2.335 249 Y HA 0.288 4.838 4.550 -0.000 0.000 0.338 249 Y C -0.659 174.897 175.900 -0.572 0.000 0.977 249 Y CA -0.640 57.059 58.100 -0.669 0.000 1.114 249 Y CB 0.905 38.428 38.460 -1.560 0.000 1.182 249 Y HN 0.420 nan 8.280 nan 0.000 0.463 250 Y N 3.439 123.652 120.300 -0.145 0.000 2.360 250 Y HA 0.577 5.127 4.550 0.000 0.000 0.337 250 Y C -0.709 175.246 175.900 0.091 0.000 1.039 250 Y CA -1.080 56.996 58.100 -0.041 0.000 1.109 250 Y CB 1.595 40.042 38.460 -0.022 0.000 1.201 250 Y HN 0.431 nan 8.280 nan 0.000 0.458 251 L N 2.989 124.353 121.223 0.235 0.000 2.441 251 L HA 0.792 5.132 4.340 0.000 0.000 0.270 251 L C -0.544 176.447 176.870 0.202 0.000 0.973 251 L CA -0.895 54.076 54.840 0.218 0.000 0.842 251 L CB 1.108 43.302 42.059 0.224 0.000 1.239 251 L HN 0.699 nan 8.230 nan 0.000 0.406 252 A N 7.215 130.130 122.820 0.158 0.000 2.477 252 A HA 0.616 4.936 4.320 0.000 0.000 0.246 252 A C -2.301 175.447 177.584 0.275 0.000 1.078 252 A CA -0.756 51.389 52.037 0.179 0.000 0.770 252 A CB -0.723 18.327 19.000 0.082 0.000 1.011 252 A HN 0.600 nan 8.150 nan 0.000 0.494 253 P HA 0.184 nan 4.420 nan 0.000 0.274 253 P C -0.863 176.447 177.300 0.015 0.000 1.246 253 P CA -0.258 62.902 63.100 0.099 0.000 0.795 253 P CB 0.511 32.196 31.700 -0.026 0.000 1.006 254 K N 1.555 121.908 120.400 -0.079 0.000 2.276 254 K HA 0.379 4.699 4.320 0.000 0.000 0.285 254 K C -0.012 176.541 176.600 -0.078 0.000 1.062 254 K CA -0.573 55.682 56.287 -0.052 0.000 0.918 254 K CB 0.525 33.001 32.500 -0.040 0.000 1.055 254 K HN 0.358 nan 8.250 nan 0.000 0.477 255 I N 2.472 123.019 120.570 -0.039 0.000 2.385 255 I HA 0.091 4.261 4.170 0.000 0.000 0.294 255 I C 0.659 176.759 176.117 -0.028 0.000 0.988 255 I CA -0.792 60.486 61.300 -0.037 0.000 1.265 255 I CB 1.183 39.173 38.000 -0.016 0.000 1.388 255 I HN 0.591 nan 8.210 nan 0.000 0.480 256 E N 4.793 124.974 120.200 -0.031 0.000 2.966 256 E HA -0.151 4.199 4.350 0.000 0.000 0.254 256 E C 0.092 176.685 176.600 -0.012 0.000 0.923 256 E CA 0.888 57.276 56.400 -0.020 0.000 0.960 256 E CB -0.118 29.571 29.700 -0.019 0.000 0.901 256 E HN 0.566 nan 8.360 nan 0.000 0.525 257 D N 0.000 120.395 120.400 -0.008 0.000 6.856 257 D HA 0.000 4.640 4.640 0.000 0.000 0.175 257 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 257 D CB 0.000 40.798 40.800 -0.002 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683