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 1dxo_1_C DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.398 176.094 -1.159 0.000 1.182 1 V CA 0.000 62.028 62.300 -0.454 0.000 1.235 1 V CB 0.000 31.586 31.823 -0.395 0.000 1.184 2 G N -0.426 107.351 108.800 -1.706 0.000 2.662 2 G HA2 0.677 4.594 3.960 -0.071 0.000 0.302 2 G HA3 0.677 4.594 3.960 -0.071 0.000 0.302 2 G C -0.387 173.553 174.900 -1.600 0.000 1.389 2 G CA -0.079 44.018 45.100 -1.671 0.000 0.998 2 G HN 0.848 nan 8.290 nan 0.000 0.502 3 R N 0.241 120.152 120.500 -0.982 0.000 2.507 3 R HA 0.181 4.479 4.340 -0.071 0.000 0.230 3 R C 0.334 176.515 176.300 -0.199 0.000 0.897 3 R CA -0.136 55.504 56.100 -0.765 0.000 1.006 3 R CB 1.049 31.086 30.300 -0.439 0.000 1.341 3 R HN 0.355 nan 8.270 nan 0.000 0.604 4 R N 0.936 121.440 120.500 0.007 0.000 2.445 4 R HA 0.634 4.932 4.340 -0.071 0.000 0.308 4 R C -1.027 175.494 176.300 0.368 0.000 0.961 4 R CA -0.348 55.876 56.100 0.208 0.000 0.862 4 R CB 2.176 32.523 30.300 0.078 0.000 1.144 4 R HN -0.004 nan 8.270 nan 0.000 0.447 5 A N 2.853 125.832 122.820 0.264 0.000 2.454 5 A HA 0.649 4.926 4.320 -0.071 0.000 0.302 5 A C -1.643 175.942 177.584 0.001 0.000 1.079 5 A CA -0.683 51.404 52.037 0.083 0.000 0.731 5 A CB 1.730 20.614 19.000 -0.193 0.000 1.299 5 A HN 0.528 nan 8.150 nan 0.000 0.413 6 L N 1.863 123.063 121.223 -0.039 0.000 2.362 6 L HA 0.773 5.070 4.340 -0.071 0.000 0.275 6 L C -1.357 175.400 176.870 -0.187 0.000 0.998 6 L CA -0.293 54.501 54.840 -0.077 0.000 0.820 6 L CB 1.271 43.318 42.059 -0.021 0.000 1.270 6 L HN 0.562 nan 8.230 nan 0.000 0.415 7 I N 5.927 126.372 120.570 -0.209 0.000 2.382 7 I HA 0.358 4.485 4.170 -0.071 0.000 0.285 7 I C -0.725 175.193 176.117 -0.331 0.000 1.007 7 I CA -0.883 60.260 61.300 -0.263 0.000 1.142 7 I CB 1.763 39.644 38.000 -0.199 0.000 1.289 7 I HN 0.256 nan 8.210 nan 0.000 0.453 8 V N 7.136 126.739 119.914 -0.518 0.000 2.385 8 V HA 0.271 4.348 4.120 -0.071 0.000 0.269 8 V C -0.133 175.745 176.094 -0.360 0.000 1.043 8 V CA -0.455 61.473 62.300 -0.620 0.000 0.906 8 V CB 1.387 32.536 31.823 -1.123 0.000 0.995 8 V HN 0.421 nan 8.190 nan 0.000 0.467 9 L N 5.385 126.462 121.223 -0.242 0.000 2.322 9 L HA 0.869 5.166 4.340 -0.071 0.000 0.281 9 L C 0.221 177.086 176.870 -0.008 0.000 1.014 9 L CA -0.218 54.580 54.840 -0.069 0.000 0.815 9 L CB 1.623 43.669 42.059 -0.021 0.000 1.247 9 L HN 0.632 nan 8.230 nan 0.000 0.421 10 A N 4.756 127.644 122.820 0.113 0.000 2.978 10 A HA 0.572 4.849 4.320 -0.071 0.000 0.341 10 A C -1.036 176.761 177.584 0.355 0.000 1.105 10 A CA -0.304 51.854 52.037 0.202 0.000 0.819 10 A CB -0.439 18.606 19.000 0.074 0.000 1.080 10 A HN 0.782 nan 8.150 nan 0.000 0.476 11 H N 0.941 120.152 119.070 0.235 0.000 3.137 11 H HA 0.204 4.717 4.556 -0.070 0.000 0.336 11 H C 0.580 175.714 175.328 -0.322 0.000 1.055 11 H CA 0.283 56.301 56.048 -0.049 0.000 1.349 11 H CB 2.163 31.929 29.762 0.007 0.000 1.939 11 H HN 0.449 nan 8.280 nan 0.000 0.487 12 S N 2.577 117.709 115.700 -0.946 0.000 2.489 12 S HA 0.031 4.458 4.470 -0.071 0.000 0.228 12 S C 0.266 174.751 174.600 -0.190 0.000 0.995 12 S CA 0.171 57.899 58.200 -0.787 0.000 0.934 12 S CB 0.319 62.832 63.200 -1.144 0.000 0.771 12 S HN 0.438 nan 8.310 nan 0.000 0.522 13 E N 1.490 121.774 120.200 0.139 0.000 2.175 13 E HA 0.299 4.606 4.350 -0.071 0.000 0.278 13 E C 0.188 176.697 176.600 -0.152 0.000 0.969 13 E CA -0.422 55.993 56.400 0.025 0.000 0.796 13 E CB 1.316 31.090 29.700 0.123 0.000 1.104 13 E HN 0.285 nan 8.360 nan 0.000 0.395 14 R N 1.523 121.820 120.500 -0.338 0.000 2.323 14 R HA -0.035 4.262 4.340 -0.071 0.000 0.198 14 R C 0.997 177.026 176.300 -0.451 0.000 0.988 14 R CA 1.114 56.746 56.100 -0.780 0.000 1.041 14 R CB 0.168 30.039 30.300 -0.715 0.000 0.926 14 R HN 0.509 nan 8.270 nan 0.000 0.476 15 T N -2.740 111.686 114.554 -0.213 0.000 3.040 15 T HA 0.083 4.390 4.350 -0.071 0.000 0.250 15 T C 0.863 175.525 174.700 -0.063 0.000 1.058 15 T CA 0.046 62.086 62.100 -0.100 0.000 0.988 15 T CB 0.157 68.984 68.868 -0.068 0.000 0.993 15 T HN 0.143 nan 8.240 nan 0.000 0.519 16 S N 0.626 116.243 115.700 -0.139 0.000 2.596 16 S HA 0.315 4.742 4.470 -0.071 0.000 0.260 16 S C 0.693 175.254 174.600 -0.064 0.000 1.336 16 S CA -0.738 57.335 58.200 -0.212 0.000 0.993 16 S CB 0.154 62.839 63.200 -0.858 0.000 0.923 16 S HN 0.155 nan 8.310 nan 0.000 0.567 17 F N 1.577 121.416 119.950 -0.185 0.000 2.206 17 F HA 0.012 4.496 4.527 -0.073 0.000 0.298 17 F C 2.176 177.899 175.800 -0.128 0.000 1.090 17 F CA 1.318 59.245 58.000 -0.121 0.000 1.323 17 F CB -0.724 38.205 39.000 -0.118 0.000 1.028 17 F HN 0.609 nan 8.300 nan 0.000 0.492 18 N N -0.372 118.246 118.700 -0.137 0.000 2.061 18 N HA -0.302 4.395 4.740 -0.071 0.000 0.193 18 N C 1.900 177.300 175.510 -0.183 0.000 1.030 18 N CA 1.907 54.846 53.050 -0.184 0.000 0.856 18 N CB -0.848 37.559 38.487 -0.133 0.000 1.023 18 N HN 0.397 nan 8.380 nan 0.000 0.424 19 Y N 1.657 121.795 120.300 -0.270 0.000 2.145 19 Y HA -0.174 4.333 4.550 -0.072 0.000 0.286 19 Y C 2.439 178.217 175.900 -0.203 0.000 1.145 19 Y CA 1.748 59.734 58.100 -0.189 0.000 1.148 19 Y CB -0.591 37.771 38.460 -0.163 0.000 0.981 19 Y HN 0.081 nan 8.280 nan 0.000 0.507 20 A N 0.183 122.914 122.820 -0.149 0.000 1.917 20 A HA -0.252 4.025 4.320 -0.071 0.000 0.219 20 A C 2.224 179.578 177.584 -0.384 0.000 1.182 20 A CA 2.142 54.022 52.037 -0.261 0.000 0.633 20 A CB -0.731 18.088 19.000 -0.301 0.000 0.819 20 A HN 0.517 nan 8.150 nan 0.000 0.448 21 M N -0.613 118.680 119.600 -0.512 0.000 2.213 21 M HA -0.117 4.321 4.480 -0.071 0.000 0.263 21 M C 2.138 178.379 176.300 -0.099 0.000 1.062 21 M CA 1.725 56.830 55.300 -0.325 0.000 1.105 21 M CB -0.901 31.452 32.600 -0.413 0.000 1.385 21 M HN 0.545 nan 8.290 nan 0.000 0.417 22 K N 0.228 120.494 120.400 -0.222 0.000 2.103 22 K HA -0.136 4.141 4.320 -0.071 0.000 0.204 22 K C 1.673 178.096 176.600 -0.295 0.000 1.052 22 K CA 0.962 57.107 56.287 -0.237 0.000 0.945 22 K CB 0.220 32.517 32.500 -0.339 0.000 0.722 22 K HN 0.181 nan 8.250 nan 0.000 0.443 23 E N 0.515 120.492 120.200 -0.372 0.000 2.107 23 E HA -0.114 4.193 4.350 -0.071 0.000 0.191 23 E C 1.916 178.395 176.600 -0.202 0.000 0.982 23 E CA 0.985 57.206 56.400 -0.298 0.000 0.809 23 E CB -0.162 29.376 29.700 -0.270 0.000 0.756 23 E HN 0.376 nan 8.360 nan 0.000 0.459 24 A N 1.663 124.378 122.820 -0.176 0.000 1.877 24 A HA -0.118 4.159 4.320 -0.071 0.000 0.216 24 A C 2.446 179.890 177.584 -0.233 0.000 1.186 24 A CA 2.222 54.171 52.037 -0.147 0.000 0.620 24 A CB -0.682 18.280 19.000 -0.063 0.000 0.822 24 A HN 0.269 nan 8.150 nan 0.000 0.443 25 A N -0.151 122.506 122.820 -0.271 0.000 1.877 25 A HA 0.126 4.403 4.320 -0.071 0.000 0.216 25 A C 2.544 179.922 177.584 -0.345 0.000 1.186 25 A CA 2.345 54.118 52.037 -0.440 0.000 0.620 25 A CB -1.145 17.669 19.000 -0.309 0.000 0.822 25 A HN 1.117 nan 8.150 nan 0.000 0.443 26 A N -0.176 122.493 122.820 -0.251 0.000 1.883 26 A HA 0.115 4.392 4.320 -0.071 0.000 0.217 26 A C 2.537 180.021 177.584 -0.167 0.000 1.186 26 A CA 2.373 54.288 52.037 -0.202 0.000 0.624 26 A CB -1.107 17.790 19.000 -0.171 0.000 0.822 26 A HN 1.102 nan 8.150 nan 0.000 0.444 27 A N -0.241 122.486 122.820 -0.156 0.000 1.877 27 A HA 0.165 4.442 4.320 -0.071 0.000 0.216 27 A C 2.541 180.054 177.584 -0.118 0.000 1.186 27 A CA 2.225 54.193 52.037 -0.115 0.000 0.620 27 A CB -1.111 17.828 19.000 -0.101 0.000 0.822 27 A HN 1.079 nan 8.150 nan 0.000 0.443 28 A N -0.711 122.006 122.820 -0.171 0.000 1.858 28 A HA -0.041 4.236 4.320 -0.071 0.000 0.216 28 A C 2.094 179.591 177.584 -0.145 0.000 1.190 28 A CA 1.784 53.718 52.037 -0.171 0.000 0.617 28 A CB -0.660 18.180 19.000 -0.266 0.000 0.827 28 A HN 0.416 nan 8.150 nan 0.000 0.443 29 L N -0.158 120.924 121.223 -0.235 0.000 2.017 29 L HA -0.150 4.147 4.340 -0.071 0.000 0.208 29 L C 2.436 179.335 176.870 0.048 0.000 1.073 29 L CA 2.033 56.731 54.840 -0.238 0.000 0.745 29 L CB -0.506 41.238 42.059 -0.526 0.000 0.894 29 L HN 0.345 nan 8.230 nan 0.000 0.432 30 K N -0.694 119.701 120.400 -0.008 0.000 2.063 30 K HA -0.208 4.069 4.320 -0.071 0.000 0.208 30 K C 2.091 178.720 176.600 0.047 0.000 1.048 30 K CA 1.452 57.762 56.287 0.039 0.000 0.928 30 K CB -0.141 32.353 32.500 -0.010 0.000 0.713 30 K HN 0.278 nan 8.250 nan 0.000 0.442 31 K N 0.683 121.093 120.400 0.016 0.000 2.103 31 K HA -0.113 4.164 4.320 -0.071 0.000 0.207 31 K C 1.650 178.273 176.600 0.038 0.000 1.048 31 K CA 1.004 57.299 56.287 0.013 0.000 0.930 31 K CB 0.056 32.550 32.500 -0.009 0.000 0.716 31 K HN -0.062 nan 8.250 nan 0.000 0.444 32 K N -0.310 120.143 120.400 0.089 0.000 2.505 32 K HA 0.019 4.296 4.320 -0.071 0.000 0.192 32 K C 0.986 177.629 176.600 0.071 0.000 1.025 32 K CA 0.740 57.092 56.287 0.108 0.000 1.086 32 K CB 0.687 33.306 32.500 0.198 0.000 0.840 32 K HN 0.483 nan 8.250 nan 0.000 0.514 33 G N 0.232 109.071 108.800 0.065 0.000 2.195 33 G HA2 -0.207 3.710 3.960 -0.071 0.000 0.224 33 G HA3 -0.207 3.710 3.960 -0.071 0.000 0.224 33 G C -0.147 174.742 174.900 -0.018 0.000 0.990 33 G CA -0.290 44.800 45.100 -0.017 0.000 0.639 33 G HN 0.199 nan 8.290 nan 0.000 0.514 34 W N 1.411 122.660 121.300 -0.085 0.000 2.112 34 W HA 0.568 5.185 4.660 -0.070 0.000 0.349 34 W C 0.866 177.338 176.519 -0.079 0.000 1.289 34 W CA -0.037 57.252 57.345 -0.093 0.000 1.256 34 W CB 0.428 29.829 29.460 -0.098 0.000 1.148 34 W HN 0.065 nan 8.180 nan 0.000 0.590 35 E N 0.956 121.289 120.200 0.222 0.000 2.134 35 E HA 0.330 4.637 4.350 -0.071 0.000 0.278 35 E C -1.166 175.504 176.600 0.117 0.000 0.959 35 E CA -0.624 55.843 56.400 0.110 0.000 0.783 35 E CB 1.572 31.308 29.700 0.060 0.000 1.095 35 E HN 0.056 nan 8.360 nan 0.000 0.399 36 V N 4.127 124.071 119.914 0.051 0.000 2.398 36 V HA 0.311 4.388 4.120 -0.071 0.000 0.286 36 V C -0.073 176.013 176.094 -0.012 0.000 1.026 36 V CA -0.704 61.594 62.300 -0.002 0.000 0.868 36 V CB 1.623 33.411 31.823 -0.057 0.000 0.982 36 V HN 0.386 nan 8.190 nan 0.000 0.443 37 V N 4.521 124.425 119.914 -0.017 0.000 2.680 37 V HA 0.527 4.604 4.120 -0.071 0.000 0.309 37 V C -0.173 175.894 176.094 -0.045 0.000 1.052 37 V CA -0.662 61.631 62.300 -0.012 0.000 0.908 37 V CB 2.154 33.988 31.823 0.018 0.000 1.001 37 V HN 0.929 nan 8.190 nan 0.000 0.431 38 E N 1.268 121.442 120.200 -0.043 0.000 2.249 38 E HA 0.685 4.992 4.350 -0.071 0.000 0.263 38 E C -1.013 175.549 176.600 -0.064 0.000 0.950 38 E CA -0.614 55.741 56.400 -0.075 0.000 0.827 38 E CB 2.072 31.729 29.700 -0.071 0.000 1.220 38 E HN 0.549 nan 8.360 nan 0.000 0.411 39 S N 1.468 117.092 115.700 -0.127 0.000 2.312 39 S HA 0.064 4.491 4.470 -0.071 0.000 0.173 39 S C -1.362 173.127 174.600 -0.185 0.000 1.488 39 S CA -0.596 57.514 58.200 -0.149 0.000 1.239 39 S CB 0.363 63.413 63.200 -0.250 0.000 1.215 39 S HN 0.429 nan 8.310 nan 0.000 0.438 40 D N 4.034 124.395 120.400 -0.066 0.000 2.558 40 D HA 0.171 4.768 4.640 -0.071 0.000 0.221 40 D C 1.557 177.867 176.300 0.017 0.000 1.143 40 D CA -0.344 53.654 54.000 -0.003 0.000 1.010 40 D CB -0.014 40.835 40.800 0.082 0.000 1.068 40 D HN 0.447 nan 8.370 nan 0.000 0.511 41 L N 1.931 123.093 121.223 -0.101 0.000 2.058 41 L HA -0.340 3.958 4.340 -0.071 0.000 0.226 41 L C 1.773 178.658 176.870 0.025 0.000 1.089 41 L CA 1.650 56.423 54.840 -0.113 0.000 0.799 41 L CB -0.911 40.969 42.059 -0.299 0.000 0.900 41 L HN 0.402 nan 8.230 nan 0.000 0.442 42 Y N -0.199 120.124 120.300 0.038 0.000 2.145 42 Y HA -0.213 4.293 4.550 -0.074 0.000 0.286 42 Y C 2.703 178.643 175.900 0.066 0.000 1.145 42 Y CA 1.510 59.645 58.100 0.059 0.000 1.148 42 Y CB -0.568 37.919 38.460 0.044 0.000 0.981 42 Y HN 0.144 nan 8.280 nan 0.000 0.507 43 A N -0.250 122.703 122.820 0.221 0.000 2.019 43 A HA -0.201 4.076 4.320 -0.071 0.000 0.219 43 A C 2.069 179.726 177.584 0.122 0.000 1.164 43 A CA 1.785 53.911 52.037 0.147 0.000 0.644 43 A CB -0.777 18.299 19.000 0.127 0.000 0.805 43 A HN 0.506 nan 8.150 nan 0.000 0.449 44 M N -1.057 118.621 119.600 0.129 0.000 2.595 44 M HA 0.033 4.470 4.480 -0.071 0.000 0.248 44 M C 0.740 177.125 176.300 0.142 0.000 1.119 44 M CA 0.787 56.171 55.300 0.140 0.000 1.079 44 M CB -0.411 32.299 32.600 0.183 0.000 1.472 44 M HN 0.676 nan 8.290 nan 0.000 0.501 45 N N 1.036 119.811 118.700 0.126 0.000 2.735 45 N HA -0.219 4.478 4.740 -0.071 0.000 0.248 45 N C -0.603 174.961 175.510 0.089 0.000 1.083 45 N CA -0.330 52.772 53.050 0.086 0.000 0.703 45 N CB -0.867 37.657 38.487 0.062 0.000 1.005 45 N HN 0.283 nan 8.380 nan 0.000 0.550 46 F N 2.258 122.194 119.950 -0.023 0.000 2.572 46 F HA 0.106 4.588 4.527 -0.074 0.000 0.370 46 F C 0.874 176.659 175.800 -0.025 0.000 1.103 46 F CA 0.327 58.327 58.000 -0.001 0.000 1.286 46 F CB 0.333 39.346 39.000 0.020 0.000 1.105 46 F HN 0.186 nan 8.300 nan 0.000 0.583 47 N N 7.572 125.824 118.700 -0.748 0.000 2.426 47 N HA 0.270 4.967 4.740 -0.071 0.000 0.257 47 N C -2.051 173.092 175.510 -0.611 0.000 1.002 47 N CA -1.746 51.003 53.050 -0.501 0.000 0.942 47 N CB 1.249 39.503 38.487 -0.388 0.000 1.112 47 N HN 0.362 nan 8.380 nan 0.000 0.499 48 P HA 0.125 nan 4.420 nan 0.000 0.261 48 P C -0.230 177.074 177.300 0.008 0.000 1.268 48 P CA 0.152 63.301 63.100 0.083 0.000 0.833 48 P CB 0.450 32.233 31.700 0.138 0.000 1.231 49 I N 2.963 123.496 120.570 -0.062 0.000 2.304 49 I HA 0.204 4.331 4.170 -0.071 0.000 0.291 49 I C 1.208 177.282 176.117 -0.072 0.000 1.018 49 I CA -1.733 59.532 61.300 -0.058 0.000 1.260 49 I CB 0.500 38.468 38.000 -0.053 0.000 1.390 49 I HN -0.098 nan 8.210 nan 0.000 0.475 50 I N 4.544 125.045 120.570 -0.114 0.000 2.588 50 I HA 0.480 4.607 4.170 -0.071 0.000 0.283 50 I C 0.477 176.537 176.117 -0.095 0.000 1.119 50 I CA 0.365 61.548 61.300 -0.195 0.000 1.419 50 I CB 0.804 38.406 38.000 -0.664 0.000 1.394 50 I HN 0.717 nan 8.210 nan 0.000 0.562 51 S N 4.407 120.170 115.700 0.104 0.000 2.615 51 S HA 0.429 4.856 4.470 -0.071 0.000 0.269 51 S C 0.543 175.259 174.600 0.193 0.000 1.161 51 S CA -1.048 57.225 58.200 0.122 0.000 0.817 51 S CB 1.576 64.779 63.200 0.005 0.000 1.131 51 S HN 0.878 nan 8.310 nan 0.000 0.467 52 R N 0.560 120.955 120.500 -0.175 0.000 2.341 52 R HA 0.071 4.368 4.340 -0.071 0.000 0.213 52 R C 0.754 176.962 176.300 -0.153 0.000 1.082 52 R CA 0.708 56.523 56.100 -0.476 0.000 1.017 52 R CB -0.597 29.058 30.300 -1.076 0.000 0.860 52 R HN 0.555 nan 8.270 nan 0.000 0.473 53 K N 0.827 121.188 120.400 -0.065 0.000 2.487 53 K HA -0.009 4.269 4.320 -0.071 0.000 0.192 53 K C 0.229 176.837 176.600 0.014 0.000 1.027 53 K CA 0.443 56.708 56.287 -0.037 0.000 1.054 53 K CB 0.292 32.766 32.500 -0.043 0.000 0.824 53 K HN 0.181 nan 8.250 nan 0.000 0.510 54 D N 0.541 120.990 120.400 0.082 0.000 2.347 54 D HA 0.018 4.615 4.640 -0.071 0.000 0.213 54 D C 0.015 176.356 176.300 0.068 0.000 0.985 54 D CA 0.589 54.651 54.000 0.103 0.000 0.879 54 D CB 0.255 41.192 40.800 0.229 0.000 0.919 54 D HN 0.072 nan 8.370 nan 0.000 0.526 55 I N 1.021 121.622 120.570 0.051 0.000 2.328 55 I HA 0.069 4.196 4.170 -0.071 0.000 0.287 55 I C 0.336 176.461 176.117 0.015 0.000 1.012 55 I CA -0.443 60.884 61.300 0.045 0.000 1.195 55 I CB 1.435 39.465 38.000 0.050 0.000 1.350 55 I HN -0.248 nan 8.210 nan 0.000 0.464 56 T N 2.908 117.486 114.554 0.039 0.000 2.992 56 T HA 0.752 5.059 4.350 -0.071 0.000 0.299 56 T C 0.402 175.070 174.700 -0.052 0.000 1.027 56 T CA 0.016 62.124 62.100 0.013 0.000 1.001 56 T CB -0.047 68.852 68.868 0.051 0.000 1.005 56 T HN 1.029 nan 8.240 nan 0.000 0.599 57 G N 2.489 111.221 108.800 -0.112 0.000 2.302 57 G HA2 0.108 4.025 3.960 -0.071 0.000 0.264 57 G HA3 0.108 4.025 3.960 -0.071 0.000 0.264 57 G C -1.386 173.409 174.900 -0.175 0.000 1.335 57 G CA -1.222 43.751 45.100 -0.211 0.000 0.982 57 G HN 0.680 nan 8.290 nan 0.000 0.473 58 K N 0.096 120.371 120.400 -0.209 0.000 2.270 58 K HA 0.560 4.837 4.320 -0.071 0.000 0.276 58 K C 0.054 176.606 176.600 -0.080 0.000 1.023 58 K CA -0.151 56.063 56.287 -0.121 0.000 0.955 58 K CB 0.732 33.168 32.500 -0.106 0.000 0.975 58 K HN 0.350 nan 8.250 nan 0.000 0.471 59 L N 2.966 124.176 121.223 -0.022 0.000 2.343 59 L HA 0.241 4.539 4.340 -0.071 0.000 0.275 59 L C 1.501 178.389 176.870 0.029 0.000 1.056 59 L CA -0.381 54.482 54.840 0.038 0.000 0.804 59 L CB 1.321 43.445 42.059 0.108 0.000 1.203 59 L HN 0.692 nan 8.230 nan 0.000 0.440 60 K N 0.454 120.874 120.400 0.034 0.000 2.148 60 K HA -0.117 4.160 4.320 -0.071 0.000 0.204 60 K C 0.038 176.653 176.600 0.025 0.000 1.050 60 K CA 1.319 57.617 56.287 0.018 0.000 0.942 60 K CB 0.297 32.801 32.500 0.008 0.000 0.724 60 K HN 0.542 nan 8.250 nan 0.000 0.446 61 D N -0.824 119.606 120.400 0.050 0.000 2.586 61 D HA 0.189 4.786 4.640 -0.071 0.000 0.254 61 D C -2.341 174.022 176.300 0.105 0.000 1.248 61 D CA -1.911 52.121 54.000 0.054 0.000 0.843 61 D CB 1.480 42.298 40.800 0.030 0.000 1.332 61 D HN -0.116 nan 8.370 nan 0.000 0.523 62 P HA -0.057 nan 4.420 nan 0.000 0.218 62 P C 1.188 178.543 177.300 0.092 0.000 1.149 62 P CA 0.973 64.130 63.100 0.095 0.000 0.817 62 P CB 0.409 32.129 31.700 0.032 0.000 0.785 63 A N -0.707 122.152 122.820 0.066 0.000 1.898 63 A HA -0.130 4.147 4.320 -0.071 0.000 0.216 63 A C 1.567 179.196 177.584 0.074 0.000 1.181 63 A CA 1.413 53.482 52.037 0.054 0.000 0.620 63 A CB -0.943 18.078 19.000 0.034 0.000 0.819 63 A HN 0.152 nan 8.150 nan 0.000 0.442 64 N N -0.564 118.185 118.700 0.082 0.000 2.851 64 N HA 0.212 4.909 4.740 -0.071 0.000 0.248 64 N C -1.448 174.126 175.510 0.105 0.000 1.221 64 N CA -0.728 52.369 53.050 0.078 0.000 0.847 64 N CB 0.008 38.516 38.487 0.034 0.000 1.150 64 N HN 0.133 nan 8.380 nan 0.000 0.507 65 F N 2.099 122.060 119.950 0.018 0.000 2.506 65 F HA 0.286 4.769 4.527 -0.073 0.000 0.371 65 F C -0.028 175.800 175.800 0.047 0.000 1.078 65 F CA -0.028 57.989 58.000 0.029 0.000 1.195 65 F CB 0.602 39.624 39.000 0.037 0.000 1.099 65 F HN 0.318 nan 8.300 nan 0.000 0.548 66 Q N 5.892 125.275 119.800 -0.694 0.000 2.339 66 Q HA 0.121 4.418 4.340 -0.071 0.000 0.268 66 Q C 0.077 175.610 176.000 -0.778 0.000 1.027 66 Q CA -0.596 54.883 55.803 -0.539 0.000 0.759 66 Q CB 1.399 29.993 28.738 -0.240 0.000 1.244 66 Q HN 0.872 nan 8.270 nan 0.000 0.464 67 Y N 5.290 125.108 120.300 -0.804 0.000 2.081 67 Y HA -0.213 4.297 4.550 -0.067 0.000 0.280 67 Y C -1.058 174.722 175.900 -0.200 0.000 1.163 67 Y CA 2.282 60.094 58.100 -0.481 0.000 1.135 67 Y CB -0.561 37.831 38.460 -0.113 0.000 0.970 67 Y HN 0.620 nan 8.280 nan 0.000 0.498 68 P HA -0.290 nan 4.420 nan 0.000 0.214 68 P C 1.468 178.710 177.300 -0.097 0.000 1.169 68 P CA 2.820 65.934 63.100 0.023 0.000 0.908 68 P CB -0.374 31.363 31.700 0.061 0.000 0.791 69 A N -0.354 122.392 122.820 -0.124 0.000 1.902 69 A HA -0.219 4.058 4.320 -0.071 0.000 0.217 69 A C 2.203 179.710 177.584 -0.128 0.000 1.181 69 A CA 1.599 53.568 52.037 -0.113 0.000 0.623 69 A CB -1.132 17.805 19.000 -0.105 0.000 0.818 69 A HN 0.101 nan 8.150 nan 0.000 0.443 70 E N 0.462 120.541 120.200 -0.202 0.000 2.072 70 E HA -0.146 4.161 4.350 -0.071 0.000 0.191 70 E C 2.514 179.036 176.600 -0.130 0.000 0.985 70 E CA 1.605 57.926 56.400 -0.131 0.000 0.801 70 E CB -0.563 29.091 29.700 -0.075 0.000 0.750 70 E HN 0.776 nan 8.360 nan 0.000 0.452 71 S N 0.483 116.008 115.700 -0.292 0.000 2.402 71 S HA -0.081 4.346 4.470 -0.071 0.000 0.229 71 S C 2.263 176.822 174.600 -0.069 0.000 1.021 71 S CA 1.058 59.101 58.200 -0.261 0.000 0.974 71 S CB -0.537 62.347 63.200 -0.528 0.000 0.800 71 S HN 0.034 nan 8.310 nan 0.000 0.484 72 V N 1.513 121.391 119.914 -0.060 0.000 2.515 72 V HA -0.044 4.033 4.120 -0.071 0.000 0.250 72 V C 2.427 178.560 176.094 0.066 0.000 1.058 72 V CA 1.532 63.841 62.300 0.015 0.000 1.064 72 V CB -0.786 31.018 31.823 -0.032 0.000 0.675 72 V HN 0.443 nan 8.190 nan 0.000 0.461 73 L N 0.934 122.169 121.223 0.020 0.000 2.044 73 L HA 0.019 4.316 4.340 -0.071 0.000 0.205 73 L C 2.515 179.418 176.870 0.056 0.000 1.075 73 L CA 2.279 57.137 54.840 0.030 0.000 0.747 73 L CB -1.022 41.047 42.059 0.018 0.000 0.903 73 L HN 0.202 nan 8.230 nan 0.000 0.435 74 A N -1.145 121.716 122.820 0.068 0.000 1.917 74 A HA -0.335 3.943 4.320 -0.071 0.000 0.219 74 A C 2.325 179.950 177.584 0.068 0.000 1.182 74 A CA 2.180 54.280 52.037 0.104 0.000 0.633 74 A CB -1.326 17.725 19.000 0.086 0.000 0.819 74 A HN 0.665 nan 8.150 nan 0.000 0.448 75 Y N 0.820 121.094 120.300 -0.043 0.000 2.114 75 Y HA -0.204 4.304 4.550 -0.070 0.000 0.284 75 Y C 2.221 178.085 175.900 -0.061 0.000 1.143 75 Y CA 2.257 60.321 58.100 -0.060 0.000 1.135 75 Y CB -0.432 38.000 38.460 -0.046 0.000 0.980 75 Y HN 0.307 nan 8.280 nan 0.000 0.499 76 K N 0.039 120.351 120.400 -0.147 0.000 2.032 76 K HA -0.204 4.073 4.320 -0.071 0.000 0.209 76 K C 1.917 178.377 176.600 -0.234 0.000 1.048 76 K CA 2.102 58.248 56.287 -0.236 0.000 0.927 76 K CB -0.230 32.231 32.500 -0.066 0.000 0.712 76 K HN 0.452 nan 8.250 nan 0.000 0.441 77 E N -0.788 119.315 120.200 -0.161 0.000 2.435 77 E HA 0.012 4.320 4.350 -0.071 0.000 0.195 77 E C 0.562 176.897 176.600 -0.441 0.000 1.029 77 E CA 0.330 56.603 56.400 -0.211 0.000 0.865 77 E CB 0.469 30.148 29.700 -0.035 0.000 0.833 77 E HN 0.499 nan 8.360 nan 0.000 0.510 78 G N 1.606 110.178 108.800 -0.379 0.000 2.142 78 G HA2 -0.221 3.696 3.960 -0.071 0.000 0.225 78 G HA3 -0.221 3.696 3.960 -0.071 0.000 0.225 78 G C 0.074 174.745 174.900 -0.381 0.000 1.015 78 G CA -0.143 44.739 45.100 -0.364 0.000 0.716 78 G HN 0.359 nan 8.290 nan 0.000 0.508 79 H N -0.341 118.707 119.070 -0.038 0.000 2.503 79 H HA 0.359 4.872 4.556 -0.072 0.000 0.296 79 H C 1.307 176.630 175.328 -0.007 0.000 1.097 79 H CA -0.198 55.837 56.048 -0.020 0.000 1.055 79 H CB 0.149 29.901 29.762 -0.017 0.000 1.580 79 H HN 0.367 nan 8.280 nan 0.000 0.546 80 L N 0.711 121.975 121.223 0.068 0.000 2.418 80 L HA 0.124 4.421 4.340 -0.071 0.000 0.265 80 L C 1.111 178.009 176.870 0.046 0.000 1.143 80 L CA -0.360 54.515 54.840 0.059 0.000 0.809 80 L CB 1.052 43.140 42.059 0.049 0.000 1.124 80 L HN 0.118 nan 8.230 nan 0.000 0.456 81 S N 2.114 117.839 115.700 0.042 0.000 2.558 81 S HA 0.059 4.486 4.470 -0.071 0.000 0.288 81 S C -1.500 173.114 174.600 0.023 0.000 1.318 81 S CA -0.993 57.224 58.200 0.028 0.000 1.056 81 S CB 0.857 64.067 63.200 0.018 0.000 0.853 81 S HN 0.374 nan 8.310 nan 0.000 0.505 82 P HA -0.176 nan 4.420 nan 0.000 0.216 82 P C 1.016 178.339 177.300 0.039 0.000 1.154 82 P CA 1.479 64.594 63.100 0.025 0.000 0.865 82 P CB -0.031 31.681 31.700 0.021 0.000 0.789 83 D N -0.830 119.594 120.400 0.040 0.000 2.183 83 D HA -0.110 4.487 4.640 -0.071 0.000 0.203 83 D C 1.948 178.322 176.300 0.123 0.000 0.969 83 D CA 0.966 55.015 54.000 0.081 0.000 0.842 83 D CB -1.099 39.729 40.800 0.046 0.000 0.957 83 D HN 0.215 nan 8.370 nan 0.000 0.484 84 I N 0.579 121.192 120.570 0.072 0.000 2.233 84 I HA -0.209 3.918 4.170 -0.071 0.000 0.243 84 I C 2.552 178.675 176.117 0.010 0.000 1.093 84 I CA 0.510 61.848 61.300 0.063 0.000 1.380 84 I CB -0.113 37.909 38.000 0.036 0.000 1.067 84 I HN -0.105 nan 8.210 nan 0.000 0.413 85 V N 1.412 121.327 119.914 0.001 0.000 2.282 85 V HA -0.359 3.718 4.120 -0.071 0.000 0.249 85 V C 2.729 178.827 176.094 0.006 0.000 1.057 85 V CA 2.209 64.495 62.300 -0.023 0.000 1.032 85 V CB -1.106 30.715 31.823 -0.003 0.000 0.645 85 V HN 0.528 nan 8.190 nan 0.000 0.447 86 A N -0.834 122.018 122.820 0.054 0.000 2.015 86 A HA -0.168 4.110 4.320 -0.071 0.000 0.219 86 A C 2.191 179.847 177.584 0.121 0.000 1.163 86 A CA 1.496 53.584 52.037 0.084 0.000 0.646 86 A CB -0.318 18.741 19.000 0.098 0.000 0.806 86 A HN 0.542 nan 8.150 nan 0.000 0.448 87 E N 0.049 120.335 120.200 0.144 0.000 2.112 87 E HA -0.133 4.174 4.350 -0.071 0.000 0.190 87 E C 2.128 178.837 176.600 0.182 0.000 0.979 87 E CA 0.957 57.486 56.400 0.216 0.000 0.814 87 E CB -0.443 29.390 29.700 0.222 0.000 0.762 87 E HN 0.762 nan 8.360 nan 0.000 0.460 88 Q N 0.558 120.377 119.800 0.032 0.000 2.170 88 Q HA -0.096 4.201 4.340 -0.071 0.000 0.203 88 Q C 1.975 178.069 176.000 0.156 0.000 0.976 88 Q CA 0.943 56.703 55.803 -0.071 0.000 0.858 88 Q CB -0.075 28.224 28.738 -0.731 0.000 0.907 88 Q HN 0.172 nan 8.270 nan 0.000 0.433 89 K N 0.628 121.094 120.400 0.110 0.000 2.228 89 K HA -0.059 4.218 4.320 -0.071 0.000 0.202 89 K C 1.854 178.547 176.600 0.154 0.000 1.051 89 K CA 0.697 57.064 56.287 0.133 0.000 0.960 89 K CB 0.173 32.726 32.500 0.089 0.000 0.743 89 K HN 0.095 nan 8.250 nan 0.000 0.458 90 K N 0.671 121.173 120.400 0.171 0.000 2.116 90 K HA 0.001 4.278 4.320 -0.071 0.000 0.203 90 K C 2.066 178.774 176.600 0.180 0.000 1.052 90 K CA 0.643 57.028 56.287 0.163 0.000 0.952 90 K CB 0.047 32.653 32.500 0.177 0.000 0.729 90 K HN 0.052 nan 8.250 nan 0.000 0.446 91 L N 1.263 122.632 121.223 0.243 0.000 2.017 91 L HA -0.200 4.097 4.340 -0.071 0.000 0.208 91 L C 2.150 179.075 176.870 0.091 0.000 1.073 91 L CA 1.473 56.419 54.840 0.177 0.000 0.745 91 L CB -0.301 41.900 42.059 0.237 0.000 0.894 91 L HN 0.235 nan 8.230 nan 0.000 0.432 92 E N -0.337 119.988 120.200 0.208 0.000 2.209 92 E HA -0.226 4.081 4.350 -0.071 0.000 0.196 92 E C 2.069 178.739 176.600 0.117 0.000 0.993 92 E CA 1.114 57.622 56.400 0.180 0.000 0.819 92 E CB -0.058 29.796 29.700 0.257 0.000 0.745 92 E HN 0.520 nan 8.360 nan 0.000 0.477 93 A N 1.188 124.075 122.820 0.112 0.000 1.943 93 A HA 0.297 4.574 4.320 -0.071 0.000 0.213 93 A C 1.386 179.022 177.584 0.087 0.000 1.181 93 A CA 0.455 52.544 52.037 0.087 0.000 0.653 93 A CB -0.009 19.040 19.000 0.080 0.000 0.833 93 A HN 0.214 nan 8.150 nan 0.000 0.451 94 A N 0.590 123.472 122.820 0.103 0.000 2.520 94 A HA 0.296 4.574 4.320 -0.071 0.000 0.245 94 A C 0.500 178.190 177.584 0.177 0.000 1.072 94 A CA 0.211 52.327 52.037 0.132 0.000 0.761 94 A CB 0.100 19.178 19.000 0.131 0.000 1.004 94 A HN 0.421 nan 8.150 nan 0.000 0.499 95 D N 0.804 121.339 120.400 0.226 0.000 2.197 95 D HA 0.052 4.649 4.640 -0.071 0.000 0.212 95 D C 0.333 176.979 176.300 0.577 0.000 0.963 95 D CA 0.962 55.148 54.000 0.310 0.000 0.864 95 D CB 0.132 40.938 40.800 0.010 0.000 1.009 95 D HN 0.470 nan 8.370 nan 0.000 0.479 96 L N 0.986 122.519 121.223 0.516 0.000 2.334 96 L HA 0.426 4.723 4.340 -0.071 0.000 0.276 96 L C -1.191 175.778 176.870 0.164 0.000 1.014 96 L CA -0.549 54.547 54.840 0.427 0.000 0.815 96 L CB 2.188 44.424 42.059 0.294 0.000 1.268 96 L HN -0.320 nan 8.230 nan 0.000 0.428 97 V N 6.108 126.081 119.914 0.099 0.000 2.531 97 V HA 0.494 4.571 4.120 -0.071 0.000 0.301 97 V C -0.218 175.792 176.094 -0.139 0.000 1.034 97 V CA -0.415 61.842 62.300 -0.071 0.000 0.865 97 V CB 1.617 33.404 31.823 -0.061 0.000 0.995 97 V HN 0.634 nan 8.190 nan 0.000 0.424 98 I N 4.598 125.024 120.570 -0.239 0.000 2.354 98 I HA 0.455 4.582 4.170 -0.071 0.000 0.292 98 I C -1.010 174.928 176.117 -0.298 0.000 0.989 98 I CA -0.241 60.986 61.300 -0.121 0.000 1.188 98 I CB 1.524 39.504 38.000 -0.034 0.000 1.342 98 I HN 0.449 nan 8.210 nan 0.000 0.457 99 F N 4.752 124.730 119.950 0.047 0.000 2.293 99 F HA 0.311 4.797 4.527 -0.068 0.000 0.370 99 F C 0.404 176.331 175.800 0.212 0.000 1.090 99 F CA -0.617 57.431 58.000 0.081 0.000 1.133 99 F CB 0.910 39.991 39.000 0.135 0.000 1.360 99 F HN 0.401 nan 8.300 nan 0.000 0.489 100 Q N 5.330 125.253 119.800 0.206 0.000 2.322 100 Q HA 0.572 4.869 4.340 -0.071 0.000 0.256 100 Q C -1.234 174.927 176.000 0.269 0.000 0.960 100 Q CA -0.281 55.599 55.803 0.127 0.000 0.934 100 Q CB 0.515 29.259 28.738 0.010 0.000 1.200 100 Q HN 0.476 nan 8.270 nan 0.000 0.435 101 F N 1.938 121.882 119.950 -0.010 0.000 2.744 101 F HA 0.759 5.241 4.527 -0.074 0.000 0.311 101 F C -3.085 172.718 175.800 0.005 0.000 1.144 101 F CA -2.320 55.696 58.000 0.025 0.000 0.938 101 F CB 0.960 39.983 39.000 0.037 0.000 1.292 101 F HN 0.325 nan 8.300 nan 0.000 0.444 102 P HA 0.325 nan 4.420 nan 0.000 0.288 102 P C -1.039 176.287 177.300 0.044 0.000 1.267 102 P CA -0.266 62.822 63.100 -0.020 0.000 0.815 102 P CB 2.316 34.086 31.700 0.116 0.000 0.989 103 L N 3.410 124.562 121.223 -0.119 0.000 2.462 103 L HA 0.120 4.417 4.340 -0.071 0.000 0.272 103 L C 0.017 176.858 176.870 -0.049 0.000 1.166 103 L CA 1.016 55.826 54.840 -0.050 0.000 0.880 103 L CB -0.287 41.639 42.059 -0.222 0.000 1.142 103 L HN 0.319 nan 8.230 nan 0.000 0.473 104 Q N 5.038 124.865 119.800 0.045 0.000 2.290 104 Q HA 0.197 4.494 4.340 -0.071 0.000 0.269 104 Q C -1.271 174.811 176.000 0.137 0.000 1.016 104 Q CA -0.642 55.162 55.803 0.001 0.000 0.754 104 Q CB 1.063 29.860 28.738 0.099 0.000 1.247 104 Q HN 0.758 nan 8.270 nan 0.000 0.451 105 W N 3.221 124.532 121.300 0.018 0.000 6.562 105 W HA -0.279 4.387 4.660 0.011 0.000 0.418 105 W C -0.558 176.124 176.519 0.272 0.000 1.645 105 W CA -0.067 57.374 57.345 0.159 0.000 1.086 105 W CB -1.661 27.896 29.460 0.161 0.000 2.865 105 W HN 0.858 nan 8.180 nan 0.000 1.517 106 F N -1.288 118.784 119.950 0.204 0.000 3.105 106 F HA -0.256 4.234 4.527 -0.062 0.000 0.280 106 F C 1.307 177.202 175.800 0.158 0.000 0.894 106 F CA 1.494 59.589 58.000 0.159 0.000 0.992 106 F CB -1.567 37.539 39.000 0.176 0.000 1.047 106 F HN 0.339 nan 8.300 nan 0.000 0.607 107 G N -1.338 107.615 108.800 0.255 0.000 2.815 107 G HA2 0.627 4.544 3.960 -0.071 0.000 0.305 107 G HA3 0.627 4.544 3.960 -0.071 0.000 0.305 107 G C -0.778 174.238 174.900 0.195 0.000 1.277 107 G CA -0.152 45.074 45.100 0.209 0.000 0.795 107 G HN 0.640 nan 8.290 nan 0.000 0.528 108 V N -1.541 118.405 119.914 0.052 0.000 2.863 108 V HA 0.720 4.797 4.120 -0.071 0.000 0.307 108 V C -2.465 173.622 176.094 -0.012 0.000 1.061 108 V CA -1.954 60.249 62.300 -0.160 0.000 1.024 108 V CB 1.123 32.701 31.823 -0.410 0.000 1.049 108 V HN 0.466 nan 8.190 nan 0.000 0.471 109 P HA 0.259 nan 4.420 nan 0.000 0.269 109 P C 0.738 178.053 177.300 0.026 0.000 1.209 109 P CA 0.526 63.666 63.100 0.066 0.000 0.776 109 P CB 0.884 32.647 31.700 0.106 0.000 0.876 110 A N 3.444 126.301 122.820 0.062 0.000 1.917 110 A HA -0.228 4.049 4.320 -0.071 0.000 0.219 110 A C 2.010 179.604 177.584 0.017 0.000 1.182 110 A CA 1.683 53.746 52.037 0.045 0.000 0.633 110 A CB -1.578 17.455 19.000 0.056 0.000 0.819 110 A HN 0.689 nan 8.150 nan 0.000 0.448 111 I N -1.281 119.278 120.570 -0.017 0.000 2.454 111 I HA -0.193 3.934 4.170 -0.071 0.000 0.254 111 I C 2.073 178.156 176.117 -0.056 0.000 1.156 111 I CA 1.300 62.570 61.300 -0.050 0.000 1.433 111 I CB 0.038 37.882 38.000 -0.260 0.000 1.082 111 I HN 0.380 nan 8.210 nan 0.000 0.432 112 L N 0.705 121.849 121.223 -0.131 0.000 2.249 112 L HA -0.038 4.259 4.340 -0.071 0.000 0.207 112 L C 2.189 178.911 176.870 -0.247 0.000 1.090 112 L CA 1.566 56.232 54.840 -0.289 0.000 0.802 112 L CB -0.784 41.051 42.059 -0.372 0.000 0.947 112 L HN 0.023 nan 8.230 nan 0.000 0.453 113 K N 0.072 120.441 120.400 -0.052 0.000 2.057 113 K HA -0.033 4.244 4.320 -0.071 0.000 0.207 113 K C 1.976 178.639 176.600 0.104 0.000 1.049 113 K CA 1.699 58.043 56.287 0.094 0.000 0.931 113 K CB -1.018 31.525 32.500 0.073 0.000 0.714 113 K HN 0.336 nan 8.250 nan 0.000 0.440 114 G N -0.664 108.192 108.800 0.093 0.000 2.422 114 G HA2 -0.253 3.664 3.960 -0.071 0.000 0.218 114 G HA3 -0.253 3.664 3.960 -0.071 0.000 0.218 114 G C 1.432 176.486 174.900 0.257 0.000 1.140 114 G CA 0.639 45.831 45.100 0.152 0.000 0.775 114 G HN 0.532 nan 8.290 nan 0.000 0.545 115 W N 0.814 122.086 121.300 -0.046 0.000 2.363 115 W HA 0.026 4.640 4.660 -0.075 0.000 0.296 115 W C 1.963 178.352 176.519 -0.217 0.000 1.212 115 W CA 1.047 58.256 57.345 -0.225 0.000 1.260 115 W CB -0.180 28.832 29.460 -0.746 0.000 1.131 115 W HN 0.134 nan 8.180 nan 0.000 0.530 116 F N 0.893 120.828 119.950 -0.025 0.000 2.163 116 F HA -0.107 4.374 4.527 -0.075 0.000 0.297 116 F C 2.312 177.975 175.800 -0.228 0.000 1.094 116 F CA 1.906 59.632 58.000 -0.457 0.000 1.290 116 F CB -1.252 37.494 39.000 -0.424 0.000 1.017 116 F HN -0.063 nan 8.300 nan 0.000 0.483 117 E N -0.267 120.008 120.200 0.126 0.000 2.153 117 E HA -0.171 4.136 4.350 -0.071 0.000 0.194 117 E C 2.257 178.943 176.600 0.143 0.000 0.988 117 E CA 0.906 57.371 56.400 0.109 0.000 0.811 117 E CB -0.113 29.608 29.700 0.036 0.000 0.746 117 E HN 0.390 nan 8.360 nan 0.000 0.466 118 R N 0.075 120.652 120.500 0.128 0.000 2.128 118 R HA 0.047 4.344 4.340 -0.071 0.000 0.211 118 R C 2.365 178.751 176.300 0.144 0.000 1.067 118 R CA 0.500 56.704 56.100 0.174 0.000 1.010 118 R CB 0.081 30.476 30.300 0.157 0.000 0.922 118 R HN 0.048 nan 8.270 nan 0.000 0.457 119 V N 0.673 120.588 119.914 0.001 0.000 2.346 119 V HA -0.086 3.991 4.120 -0.071 0.000 0.244 119 V C 0.844 177.197 176.094 0.433 0.000 1.037 119 V CA 1.051 63.346 62.300 -0.010 0.000 1.029 119 V CB -0.280 31.184 31.823 -0.598 0.000 0.663 119 V HN 0.058 nan 8.190 nan 0.000 0.454 120 F N 1.873 121.941 119.950 0.197 0.000 2.678 120 F HA 0.267 4.753 4.527 -0.069 0.000 0.358 120 F C 0.439 176.454 175.800 0.358 0.000 1.256 120 F CA -1.183 57.035 58.000 0.363 0.000 1.278 120 F CB -1.307 37.906 39.000 0.355 0.000 1.681 120 F HN -0.036 nan 8.300 nan 0.000 0.661 121 I N 0.644 121.477 120.570 0.439 0.000 2.581 121 I HA 0.185 4.312 4.170 -0.071 0.000 0.288 121 I C 1.325 177.435 176.117 -0.012 0.000 1.047 121 I CA -0.553 60.876 61.300 0.215 0.000 1.374 121 I CB 0.557 38.574 38.000 0.029 0.000 1.423 121 I HN 0.364 nan 8.210 nan 0.000 0.549 122 G N 3.444 112.146 108.800 -0.165 0.000 2.562 122 G HA2 0.144 4.061 3.960 -0.071 0.000 0.233 122 G HA3 0.144 4.061 3.960 -0.071 0.000 0.233 122 G C 0.645 175.239 174.900 -0.510 0.000 1.266 122 G CA 0.059 44.718 45.100 -0.734 0.000 0.852 122 G HN 0.788 nan 8.290 nan 0.000 0.581 123 E N -0.489 119.365 120.200 -0.576 0.000 4.795 123 E HA -0.300 4.007 4.350 -0.071 0.000 0.162 123 E C 1.344 177.719 176.600 -0.374 0.000 1.142 123 E CA 2.063 58.275 56.400 -0.313 0.000 2.419 123 E CB -1.426 28.258 29.700 -0.027 0.000 1.740 123 E HN 0.579 nan 8.360 nan 0.000 0.493 124 F N 0.870 120.373 119.950 -0.745 0.000 2.060 124 F HA 0.113 4.596 4.527 -0.073 0.000 0.295 124 F C 2.264 177.707 175.800 -0.596 0.000 1.120 124 F CA 2.839 60.375 58.000 -0.774 0.000 1.205 124 F CB -0.499 37.911 39.000 -0.984 0.000 0.986 124 F HN 0.136 nan 8.300 nan 0.000 0.470 125 A N -1.840 120.470 122.820 -0.850 0.000 2.014 125 A HA 0.233 4.510 4.320 -0.071 0.000 0.210 125 A C -0.313 176.757 177.584 -0.857 0.000 1.188 125 A CA 0.831 52.173 52.037 -1.158 0.000 0.731 125 A CB -0.607 18.020 19.000 -0.623 0.000 0.858 125 A HN 0.603 nan 8.150 nan 0.000 0.464 126 Y N -2.147 117.791 120.300 -0.604 0.000 2.689 126 Y HA 0.681 5.190 4.550 -0.068 0.000 0.333 126 Y C -0.734 174.955 175.900 -0.352 0.000 1.190 126 Y CA -0.785 56.965 58.100 -0.584 0.000 1.063 126 Y CB 0.733 38.843 38.460 -0.584 0.000 1.294 126 Y HN 0.155 nan 8.280 nan 0.000 0.466 127 T N -2.377 112.018 114.554 -0.265 0.000 3.047 127 T HA 0.222 4.529 4.350 -0.071 0.000 0.340 127 T C -0.884 173.874 174.700 0.097 0.000 1.421 127 T CA -0.669 61.357 62.100 -0.122 0.000 1.090 127 T CB 0.796 69.568 68.868 -0.159 0.000 1.292 127 T HN 0.694 nan 8.240 nan 0.000 0.480 128 Y N 1.689 122.003 120.300 0.023 0.000 2.333 128 Y HA 0.188 4.694 4.550 -0.073 0.000 0.290 128 Y C 2.680 178.617 175.900 0.062 0.000 1.144 128 Y CA 1.402 59.533 58.100 0.051 0.000 1.228 128 Y CB -0.573 37.950 38.460 0.105 0.000 0.985 128 Y HN 0.948 nan 8.280 nan 0.000 0.542 129 A N -1.133 121.784 122.820 0.161 0.000 2.123 129 A HA 0.454 4.732 4.320 -0.071 0.000 0.214 129 A C 1.489 179.071 177.584 -0.002 0.000 1.152 129 A CA 0.761 52.850 52.037 0.087 0.000 0.728 129 A CB -0.378 18.664 19.000 0.069 0.000 0.814 129 A HN 0.185 nan 8.150 nan 0.000 0.464 130 A N -0.089 122.686 122.820 -0.075 0.000 3.253 130 A HA 0.632 4.909 4.320 -0.071 0.000 0.290 130 A C 0.061 177.475 177.584 -0.283 0.000 0.950 130 A CA -0.442 51.502 52.037 -0.155 0.000 0.986 130 A CB -0.285 18.605 19.000 -0.183 0.000 1.104 130 A HN 0.336 nan 8.150 nan 0.000 0.481 131 M N 0.281 119.726 119.600 -0.259 0.000 2.247 131 M HA 0.413 4.850 4.480 -0.071 0.000 0.326 131 M C 0.578 176.660 176.300 -0.364 0.000 1.134 131 M CA -0.030 54.983 55.300 -0.479 0.000 1.136 131 M CB 0.210 32.648 32.600 -0.271 0.000 1.454 131 M HN 0.617 nan 8.290 nan 0.000 0.467 132 Y N 0.199 120.148 120.300 -0.584 0.000 2.845 132 Y HA -0.482 4.024 4.550 -0.074 0.000 0.468 132 Y C 1.588 177.128 175.900 -0.601 0.000 1.163 132 Y CA 2.129 59.828 58.100 -0.667 0.000 2.636 132 Y CB -1.652 36.516 38.460 -0.487 0.000 1.194 132 Y HN 0.882 nan 8.280 nan 0.000 0.626 133 D N 0.013 120.271 120.400 -0.237 0.000 2.322 133 D HA -0.169 4.428 4.640 -0.071 0.000 0.210 133 D C 1.008 177.258 176.300 -0.082 0.000 0.983 133 D CA 2.246 56.210 54.000 -0.060 0.000 0.902 133 D CB -0.264 40.604 40.800 0.115 0.000 0.905 133 D HN 0.493 nan 8.370 nan 0.000 0.483 134 K N 0.212 120.534 120.400 -0.130 0.000 2.372 134 K HA 0.217 4.494 4.320 -0.071 0.000 0.200 134 K C 1.060 177.526 176.600 -0.225 0.000 1.022 134 K CA 0.077 56.285 56.287 -0.130 0.000 1.125 134 K CB 0.962 33.410 32.500 -0.087 0.000 0.855 134 K HN 0.221 nan 8.250 nan 0.000 0.524 135 G N 2.059 110.659 108.800 -0.334 0.000 2.667 135 G HA2 0.033 3.950 3.960 -0.071 0.000 0.250 135 G HA3 0.033 3.950 3.960 -0.071 0.000 0.250 135 G C -1.871 172.758 174.900 -0.451 0.000 1.212 135 G CA -0.923 43.895 45.100 -0.470 0.000 0.874 135 G HN -0.121 nan 8.290 nan 0.000 0.561 136 P HA -0.053 nan 4.420 nan 0.000 0.219 136 P C 0.825 177.848 177.300 -0.461 0.000 1.146 136 P CA 0.973 63.696 63.100 -0.629 0.000 0.808 136 P CB 0.081 31.199 31.700 -0.971 0.000 0.779 137 F N -0.657 118.974 119.950 -0.531 0.000 2.641 137 F HA 0.227 4.711 4.527 -0.073 0.000 0.302 137 F C 1.822 177.372 175.800 -0.417 0.000 1.098 137 F CA -0.786 56.834 58.000 -0.633 0.000 1.318 137 F CB -1.062 37.151 39.000 -1.312 0.000 1.035 137 F HN -0.076 nan 8.300 nan 0.000 0.551 138 R N -0.833 119.595 120.500 -0.120 0.000 2.185 138 R HA -0.141 4.156 4.340 -0.071 0.000 0.247 138 R C 1.231 177.562 176.300 0.051 0.000 1.159 138 R CA 1.726 57.807 56.100 -0.031 0.000 0.988 138 R CB -1.075 29.195 30.300 -0.050 0.000 0.871 138 R HN 0.067 nan 8.270 nan 0.000 0.458 139 S N -0.120 115.620 115.700 0.067 0.000 2.575 139 S HA 0.129 4.556 4.470 -0.071 0.000 0.215 139 S C -0.093 174.658 174.600 0.252 0.000 0.966 139 S CA -0.005 58.283 58.200 0.146 0.000 0.911 139 S CB 0.183 63.462 63.200 0.131 0.000 0.780 139 S HN 0.314 nan 8.310 nan 0.000 0.514 140 K N 1.176 121.706 120.400 0.217 0.000 2.238 140 K HA 0.534 4.811 4.320 -0.071 0.000 0.239 140 K C -0.693 176.196 176.600 0.482 0.000 0.987 140 K CA -0.762 55.755 56.287 0.383 0.000 0.857 140 K CB 1.370 34.029 32.500 0.265 0.000 1.154 140 K HN -0.069 nan 8.250 nan 0.000 0.439 141 K N 0.673 121.389 120.400 0.525 0.000 2.443 141 K HA 0.569 4.846 4.320 -0.071 0.000 0.252 141 K C -1.364 175.382 176.600 0.243 0.000 0.933 141 K CA -0.793 55.688 56.287 0.324 0.000 0.792 141 K CB 2.227 34.726 32.500 -0.002 0.000 1.185 141 K HN 0.666 nan 8.250 nan 0.000 0.425 142 A N 2.113 124.954 122.820 0.035 0.000 2.355 142 A HA 0.808 5.085 4.320 -0.071 0.000 0.324 142 A C -0.932 176.685 177.584 0.055 0.000 1.117 142 A CA -0.684 51.277 52.037 -0.127 0.000 0.785 142 A CB 1.289 19.924 19.000 -0.609 0.000 1.254 142 A HN 0.379 nan 8.150 nan 0.000 0.453 143 V N 1.912 121.913 119.914 0.144 0.000 2.841 143 V HA 0.429 4.506 4.120 -0.071 0.000 0.310 143 V C -0.687 175.549 176.094 0.237 0.000 1.090 143 V CA -0.422 61.981 62.300 0.171 0.000 0.930 143 V CB 1.886 33.827 31.823 0.197 0.000 1.014 143 V HN 0.792 nan 8.190 nan 0.000 0.425 144 L N 2.595 123.919 121.223 0.168 0.000 2.282 144 L HA 0.586 4.884 4.340 -0.071 0.000 0.288 144 L C 0.148 176.995 176.870 -0.038 0.000 1.033 144 L CA -0.127 54.823 54.840 0.184 0.000 0.807 144 L CB 1.810 43.979 42.059 0.184 0.000 1.209 144 L HN 0.686 nan 8.230 nan 0.000 0.423 145 S N 5.140 120.766 115.700 -0.122 0.000 2.532 145 S HA 0.637 5.064 4.470 -0.071 0.000 0.318 145 S C -0.507 173.773 174.600 -0.532 0.000 1.083 145 S CA -0.511 57.438 58.200 -0.419 0.000 1.131 145 S CB -0.015 62.890 63.200 -0.491 0.000 0.973 145 S HN 0.415 nan 8.310 nan 0.000 0.468 146 I N 3.768 123.971 120.570 -0.611 0.000 2.562 146 I HA 0.516 4.644 4.170 -0.071 0.000 0.301 146 I C 0.285 176.070 176.117 -0.554 0.000 1.003 146 I CA -0.822 60.012 61.300 -0.777 0.000 1.127 146 I CB 2.424 39.953 38.000 -0.784 0.000 1.304 146 I HN 0.540 nan 8.210 nan 0.000 0.446 147 T N 0.312 114.590 114.554 -0.460 0.000 2.887 147 T HA 0.774 5.081 4.350 -0.071 0.000 0.288 147 T C -0.358 174.180 174.700 -0.269 0.000 1.021 147 T CA -0.670 61.253 62.100 -0.295 0.000 1.000 147 T CB 1.921 70.710 68.868 -0.132 0.000 1.034 147 T HN 0.793 nan 8.240 nan 0.000 0.467 148 T N -1.438 112.996 114.554 -0.200 0.000 2.883 148 T HA 0.683 4.990 4.350 -0.071 0.000 0.296 148 T C 1.165 175.864 174.700 -0.001 0.000 1.117 148 T CA -0.294 61.740 62.100 -0.109 0.000 1.006 148 T CB 1.486 70.326 68.868 -0.047 0.000 1.191 148 T HN 0.799 nan 8.240 nan 0.000 0.508 149 G N 0.109 108.923 108.800 0.022 0.000 2.492 149 G HA2 0.415 4.332 3.960 -0.071 0.000 0.214 149 G HA3 0.415 4.332 3.960 -0.071 0.000 0.214 149 G C 0.773 175.768 174.900 0.157 0.000 1.147 149 G CA 0.062 45.200 45.100 0.064 0.000 0.809 149 G HN 1.122 nan 8.290 nan 0.000 0.533 150 G N 0.670 109.594 108.800 0.206 0.000 2.415 150 G HA2 0.416 4.333 3.960 -0.071 0.000 0.269 150 G HA3 0.416 4.333 3.960 -0.071 0.000 0.269 150 G C 0.474 175.563 174.900 0.314 0.000 1.209 150 G CA 0.499 45.751 45.100 0.254 0.000 0.835 150 G HN 0.554 nan 8.290 nan 0.000 0.534 151 S N 0.944 116.709 115.700 0.108 0.000 2.593 151 S HA 0.336 4.763 4.470 -0.071 0.000 0.269 151 S C 1.798 176.305 174.600 -0.156 0.000 1.334 151 S CA 0.119 58.331 58.200 0.021 0.000 1.015 151 S CB 1.364 64.511 63.200 -0.087 0.000 0.912 151 S HN 0.994 nan 8.310 nan 0.000 0.541 152 G N 1.030 109.545 108.800 -0.475 0.000 2.450 152 G HA2 -0.244 3.673 3.960 -0.071 0.000 0.220 152 G HA3 -0.244 3.673 3.960 -0.071 0.000 0.220 152 G C 1.659 176.273 174.900 -0.477 0.000 1.130 152 G CA 1.043 45.484 45.100 -1.098 0.000 0.760 152 G HN 1.103 nan 8.290 nan 0.000 0.557 153 S N 0.495 116.033 115.700 -0.270 0.000 2.399 153 S HA -0.070 4.358 4.470 -0.071 0.000 0.231 153 S C 2.322 176.809 174.600 -0.189 0.000 1.022 153 S CA 1.424 59.515 58.200 -0.182 0.000 0.983 153 S CB -0.372 62.742 63.200 -0.144 0.000 0.803 153 S HN 0.395 nan 8.310 nan 0.000 0.480 154 M N -0.570 118.874 119.600 -0.260 0.000 2.476 154 M HA 0.098 4.535 4.480 -0.071 0.000 0.262 154 M C 0.721 176.778 176.300 -0.406 0.000 1.079 154 M CA 1.065 56.135 55.300 -0.383 0.000 1.104 154 M CB -0.401 31.885 32.600 -0.523 0.000 1.409 154 M HN 0.320 nan 8.290 nan 0.000 0.467 155 Y N -0.183 120.098 120.300 -0.032 0.000 2.507 155 Y HA 0.223 4.727 4.550 -0.077 0.000 0.254 155 Y C 1.469 177.373 175.900 0.007 0.000 1.171 155 Y CA -0.869 57.263 58.100 0.053 0.000 1.238 155 Y CB -0.090 38.423 38.460 0.089 0.000 1.148 155 Y HN 0.096 nan 8.280 nan 0.000 0.525 156 S N -0.612 115.112 115.700 0.040 0.000 2.645 156 S HA 0.162 4.589 4.470 -0.071 0.000 0.266 156 S C 1.274 175.894 174.600 0.032 0.000 1.258 156 S CA -0.610 57.604 58.200 0.022 0.000 0.990 156 S CB 0.705 63.888 63.200 -0.029 0.000 0.967 156 S HN 0.341 nan 8.310 nan 0.000 0.556 157 L N -0.033 121.207 121.223 0.027 0.000 2.189 157 L HA -0.169 4.128 4.340 -0.071 0.000 0.214 157 L C 2.152 179.025 176.870 0.005 0.000 1.097 157 L CA 1.342 56.196 54.840 0.023 0.000 0.764 157 L CB -0.732 41.338 42.059 0.019 0.000 0.900 157 L HN 0.676 nan 8.230 nan 0.000 0.436 158 Q N -0.372 119.421 119.800 -0.011 0.000 2.356 158 Q HA 0.186 4.483 4.340 -0.071 0.000 0.205 158 Q C 0.985 176.955 176.000 -0.050 0.000 0.901 158 Q CA 0.120 55.906 55.803 -0.028 0.000 0.938 158 Q CB 0.374 29.093 28.738 -0.031 0.000 1.081 158 Q HN 0.352 nan 8.270 nan 0.000 0.517 159 G N 0.474 109.240 108.800 -0.057 0.000 2.441 159 G HA2 0.061 3.978 3.960 -0.071 0.000 0.243 159 G HA3 0.061 3.978 3.960 -0.071 0.000 0.243 159 G C 0.613 175.442 174.900 -0.118 0.000 1.281 159 G CA -0.452 44.582 45.100 -0.110 0.000 0.854 159 G HN 0.373 nan 8.290 nan 0.000 0.560 160 I N 0.857 121.312 120.570 -0.192 0.000 2.423 160 I HA -0.196 3.931 4.170 -0.071 0.000 0.254 160 I C 1.856 177.896 176.117 -0.128 0.000 1.151 160 I CA 1.046 62.237 61.300 -0.182 0.000 1.421 160 I CB 0.104 37.959 38.000 -0.241 0.000 1.079 160 I HN 0.544 nan 8.210 nan 0.000 0.431 161 H N 1.117 120.126 119.070 -0.102 0.000 2.502 161 H HA 0.236 4.750 4.556 -0.071 0.000 0.283 161 H C 1.166 176.529 175.328 0.058 0.000 1.015 161 H CA 0.789 56.832 56.048 -0.008 0.000 1.298 161 H CB -0.321 29.392 29.762 -0.082 0.000 1.411 161 H HN 0.509 nan 8.280 nan 0.000 0.556 162 G N 0.745 109.629 108.800 0.139 0.000 2.661 162 G HA2 -0.224 3.693 3.960 -0.071 0.000 0.685 162 G HA3 -0.224 3.693 3.960 -0.071 0.000 0.685 162 G C -0.944 174.083 174.900 0.211 0.000 1.298 162 G CA -0.330 44.850 45.100 0.132 0.000 0.855 162 G HN 0.318 nan 8.290 nan 0.000 0.560 163 D N -0.134 120.359 120.400 0.154 0.000 2.472 163 D HA 0.272 4.870 4.640 -0.071 0.000 0.248 163 D C 1.666 178.107 176.300 0.234 0.000 1.174 163 D CA 0.238 54.338 54.000 0.167 0.000 0.883 163 D CB 0.907 41.763 40.800 0.094 0.000 1.149 163 D HN 0.586 nan 8.370 nan 0.000 0.488 164 M N 4.154 123.920 119.600 0.277 0.000 2.358 164 M HA -0.108 4.329 4.480 -0.071 0.000 0.264 164 M C 1.047 177.452 176.300 0.174 0.000 1.064 164 M CA 1.362 56.808 55.300 0.242 0.000 1.093 164 M CB -0.225 32.498 32.600 0.204 0.000 1.401 164 M HN 0.369 nan 8.290 nan 0.000 0.440 165 N N -0.515 118.277 118.700 0.154 0.000 2.381 165 N HA -0.089 4.608 4.740 -0.071 0.000 0.182 165 N C 1.570 177.192 175.510 0.187 0.000 1.025 165 N CA 1.418 54.555 53.050 0.145 0.000 0.888 165 N CB -0.067 38.480 38.487 0.099 0.000 0.965 165 N HN 0.334 nan 8.380 nan 0.000 0.438 166 V N 1.463 121.477 119.914 0.166 0.000 2.488 166 V HA -0.088 3.989 4.120 -0.071 0.000 0.246 166 V C 2.240 178.480 176.094 0.243 0.000 1.046 166 V CA 0.894 63.297 62.300 0.172 0.000 1.053 166 V CB -0.185 31.701 31.823 0.104 0.000 0.679 166 V HN 0.165 nan 8.190 nan 0.000 0.458 167 I N -0.242 120.467 120.570 0.232 0.000 2.252 167 I HA -0.231 3.897 4.170 -0.071 0.000 0.245 167 I C 2.212 178.452 176.117 0.206 0.000 1.102 167 I CA 1.597 63.041 61.300 0.241 0.000 1.385 167 I CB -0.279 37.891 38.000 0.284 0.000 1.064 167 I HN 0.239 nan 8.210 nan 0.000 0.414 168 L N -0.389 120.946 121.223 0.187 0.000 2.291 168 L HA -0.190 4.107 4.340 -0.071 0.000 0.214 168 L C 2.395 179.368 176.870 0.172 0.000 1.120 168 L CA 0.816 55.748 54.840 0.152 0.000 0.799 168 L CB -0.590 41.545 42.059 0.127 0.000 0.925 168 L HN 0.519 nan 8.230 nan 0.000 0.446 169 W N 2.929 124.278 121.300 0.083 0.000 2.311 169 W HA -0.210 4.403 4.660 -0.079 0.000 0.326 169 W C -0.716 175.851 176.519 0.080 0.000 1.239 169 W CA 1.978 59.379 57.345 0.092 0.000 1.258 169 W CB -1.589 27.914 29.460 0.072 0.000 1.165 169 W HN 0.104 nan 8.180 nan 0.000 0.466 170 P HA -0.202 nan 4.420 nan 0.000 0.217 170 P C 1.623 178.785 177.300 -0.231 0.000 1.148 170 P CA 2.251 65.258 63.100 -0.155 0.000 0.828 170 P CB -0.278 31.438 31.700 0.027 0.000 0.783 171 I N -1.162 119.309 120.570 -0.166 0.000 2.260 171 I HA -0.184 3.943 4.170 -0.071 0.000 0.237 171 I C 2.537 178.511 176.117 -0.239 0.000 1.075 171 I CA 1.186 62.360 61.300 -0.210 0.000 1.376 171 I CB -0.756 37.177 38.000 -0.112 0.000 1.107 171 I HN -0.136 nan 8.210 nan 0.000 0.420 172 Q N -0.167 119.548 119.800 -0.142 0.000 2.124 172 Q HA -0.199 4.098 4.340 -0.071 0.000 0.202 172 Q C 2.292 178.203 176.000 -0.149 0.000 0.977 172 Q CA 1.957 57.723 55.803 -0.061 0.000 0.850 172 Q CB -0.169 28.636 28.738 0.111 0.000 0.901 172 Q HN 0.412 nan 8.270 nan 0.000 0.429 173 S N -0.568 114.897 115.700 -0.392 0.000 2.452 173 S HA 0.041 4.468 4.470 -0.071 0.000 0.225 173 S C 1.936 176.327 174.600 -0.348 0.000 1.057 173 S CA 0.679 58.538 58.200 -0.569 0.000 0.949 173 S CB -0.194 62.141 63.200 -1.441 0.000 0.836 173 S HN 0.452 nan 8.310 nan 0.000 0.518 174 G N 1.381 109.911 108.800 -0.450 0.000 2.422 174 G HA2 -0.038 3.879 3.960 -0.071 0.000 0.218 174 G HA3 -0.038 3.879 3.960 -0.071 0.000 0.218 174 G C 1.280 176.004 174.900 -0.293 0.000 1.146 174 G CA 1.025 45.926 45.100 -0.332 0.000 0.769 174 G HN 0.546 nan 8.290 nan 0.000 0.547 175 I N -0.567 119.840 120.570 -0.271 0.000 3.098 175 I HA 0.154 4.281 4.170 -0.071 0.000 0.241 175 I C 2.544 178.655 176.117 -0.010 0.000 1.081 175 I CA -0.029 61.133 61.300 -0.231 0.000 1.487 175 I CB -0.328 37.307 38.000 -0.609 0.000 1.366 175 I HN 0.030 nan 8.210 nan 0.000 0.463 176 L N 0.379 121.571 121.223 -0.052 0.000 1.943 176 L HA -0.260 4.037 4.340 -0.071 0.000 0.215 176 L C 2.806 179.807 176.870 0.218 0.000 1.074 176 L CA 1.918 56.864 54.840 0.177 0.000 0.759 176 L CB -1.145 40.915 42.059 0.002 0.000 0.888 176 L HN 0.331 nan 8.230 nan 0.000 0.433 177 H N -0.268 118.716 119.070 -0.143 0.000 2.421 177 H HA -0.231 4.282 4.556 -0.073 0.000 0.298 177 H C 1.871 177.055 175.328 -0.240 0.000 1.087 177 H CA 1.307 57.190 56.048 -0.275 0.000 1.330 177 H CB -0.241 28.985 29.762 -0.894 0.000 1.388 177 H HN 0.256 nan 8.280 nan 0.000 0.526 178 F N 0.166 119.781 119.950 -0.558 0.000 2.192 178 F HA -0.212 4.275 4.527 -0.066 0.000 0.301 178 F C 1.864 177.211 175.800 -0.755 0.000 1.079 178 F CA 1.340 58.666 58.000 -1.123 0.000 1.303 178 F CB -0.605 37.888 39.000 -0.845 0.000 1.024 178 F HN 0.233 nan 8.300 nan 0.000 0.494 179 C N 0.408 119.415 119.300 -0.488 0.000 2.673 179 C HA 0.510 4.927 4.460 -0.071 0.000 0.274 179 C C 1.984 176.616 174.990 -0.597 0.000 1.276 179 C CA 0.519 59.181 59.018 -0.593 0.000 1.701 179 C CB -0.925 26.565 27.740 -0.418 0.000 1.836 179 C HN 0.867 nan 8.230 nan 0.000 0.596 180 G N 0.029 108.550 108.800 -0.465 0.000 2.213 180 G HA2 -0.224 3.693 3.960 -0.071 0.000 0.226 180 G HA3 -0.224 3.693 3.960 -0.071 0.000 0.226 180 G C 0.047 174.912 174.900 -0.059 0.000 0.992 180 G CA -0.484 44.420 45.100 -0.326 0.000 0.632 180 G HN 0.326 nan 8.290 nan 0.000 0.511 181 F N 2.148 122.134 119.950 0.060 0.000 2.628 181 F HA 0.334 4.818 4.527 -0.072 0.000 0.362 181 F C 1.382 177.292 175.800 0.184 0.000 1.148 181 F CA 0.667 58.759 58.000 0.153 0.000 1.352 181 F CB 0.502 39.606 39.000 0.173 0.000 1.081 181 F HN 0.172 nan 8.300 nan 0.000 0.605 182 Q N 2.289 122.340 119.800 0.417 0.000 2.331 182 Q HA 0.407 4.704 4.340 -0.071 0.000 0.257 182 Q C -1.069 175.071 176.000 0.234 0.000 0.957 182 Q CA -0.670 55.285 55.803 0.254 0.000 0.923 182 Q CB 1.735 30.549 28.738 0.126 0.000 1.212 182 Q HN 0.318 nan 8.270 nan 0.000 0.443 183 V N 5.216 125.274 119.914 0.240 0.000 2.348 183 V HA 0.259 4.336 4.120 -0.071 0.000 0.270 183 V C 0.242 176.433 176.094 0.162 0.000 1.037 183 V CA -0.470 61.955 62.300 0.208 0.000 0.872 183 V CB 0.451 32.444 31.823 0.283 0.000 1.002 183 V HN 0.657 nan 8.190 nan 0.000 0.464 184 L N 3.474 124.763 121.223 0.110 0.000 2.466 184 L HA 0.375 4.672 4.340 -0.071 0.000 0.257 184 L C 0.830 177.750 176.870 0.083 0.000 1.189 184 L CA -0.605 54.285 54.840 0.084 0.000 0.813 184 L CB 0.452 42.560 42.059 0.082 0.000 1.118 184 L HN 0.603 nan 8.230 nan 0.000 0.471 185 E N 2.632 122.871 120.200 0.066 0.000 2.529 185 E HA 0.023 4.330 4.350 -0.071 0.000 0.259 185 E C -2.171 174.452 176.600 0.040 0.000 0.966 185 E CA -1.408 55.021 56.400 0.048 0.000 0.937 185 E CB -0.255 29.470 29.700 0.040 0.000 0.923 185 E HN 0.298 nan 8.360 nan 0.000 0.468 186 P HA -0.088 nan 4.420 nan 0.000 0.268 186 P C -0.682 176.553 177.300 -0.108 0.000 1.205 186 P CA -0.055 63.022 63.100 -0.039 0.000 0.771 186 P CB 0.696 32.367 31.700 -0.047 0.000 0.858 187 Q N 3.117 122.787 119.800 -0.215 0.000 2.423 187 Q HA 0.287 4.584 4.340 -0.071 0.000 0.235 187 Q C -0.992 174.770 176.000 -0.397 0.000 1.100 187 Q CA 0.087 55.676 55.803 -0.357 0.000 0.908 187 Q CB -0.746 27.528 28.738 -0.775 0.000 1.312 187 Q HN 0.378 nan 8.270 nan 0.000 0.497 188 L N 3.792 124.817 121.223 -0.330 0.000 2.265 188 L HA 0.502 4.799 4.340 -0.071 0.000 0.289 188 L C -0.007 176.591 176.870 -0.455 0.000 1.033 188 L CA -0.740 53.816 54.840 -0.473 0.000 0.814 188 L CB 1.334 43.078 42.059 -0.525 0.000 1.203 188 L HN 0.612 nan 8.230 nan 0.000 0.423 189 T N -0.669 113.599 114.554 -0.476 0.000 2.977 189 T HA 0.443 4.750 4.350 -0.071 0.000 0.346 189 T C -0.363 174.158 174.700 -0.298 0.000 1.140 189 T CA -0.567 61.358 62.100 -0.293 0.000 1.040 189 T CB 0.007 68.769 68.868 -0.175 0.000 1.046 189 T HN 0.189 nan 8.240 nan 0.000 0.494 190 Y N 2.237 122.484 120.300 -0.089 0.000 2.330 190 Y HA 0.329 4.835 4.550 -0.074 0.000 0.341 190 Y C 1.617 177.496 175.900 -0.035 0.000 1.278 190 Y CA 0.193 58.265 58.100 -0.046 0.000 1.453 190 Y CB 0.559 39.029 38.460 0.017 0.000 1.342 190 Y HN 0.965 nan 8.280 nan 0.000 0.590 191 S N 0.012 115.837 115.700 0.209 0.000 3.317 191 S HA -0.275 4.152 4.470 -0.071 0.000 0.358 191 S C 0.727 175.360 174.600 0.056 0.000 0.945 191 S CA 0.559 58.858 58.200 0.164 0.000 1.279 191 S CB -1.829 61.471 63.200 0.167 0.000 0.905 191 S HN 0.692 nan 8.310 nan 0.000 0.507 192 I N 1.059 121.598 120.570 -0.052 0.000 2.916 192 I HA 0.146 4.273 4.170 -0.071 0.000 0.267 192 I C 1.941 177.939 176.117 -0.199 0.000 1.263 192 I CA 1.401 62.580 61.300 -0.201 0.000 1.471 192 I CB -0.726 37.106 38.000 -0.281 0.000 1.089 192 I HN 0.613 nan 8.210 nan 0.000 0.468 193 G N -1.164 107.549 108.800 -0.145 0.000 2.880 193 G HA2 -0.065 3.853 3.960 -0.071 0.000 0.209 193 G HA3 -0.065 3.853 3.960 -0.071 0.000 0.209 193 G C 0.954 175.621 174.900 -0.389 0.000 1.157 193 G CA 0.036 44.981 45.100 -0.258 0.000 0.779 193 G HN 0.538 nan 8.290 nan 0.000 0.539 194 H N 0.416 119.442 119.070 -0.073 0.000 2.481 194 H HA 0.238 4.750 4.556 -0.073 0.000 0.273 194 H C -0.383 174.904 175.328 -0.068 0.000 1.145 194 H CA -0.004 56.010 56.048 -0.057 0.000 0.964 194 H CB 0.522 30.262 29.762 -0.038 0.000 1.722 194 H HN 0.016 nan 8.280 nan 0.000 0.573 195 T N 2.716 117.246 114.554 -0.040 0.000 2.792 195 T HA 0.285 4.592 4.350 -0.071 0.000 0.280 195 T C -2.408 172.245 174.700 -0.078 0.000 0.990 195 T CA -1.407 60.652 62.100 -0.069 0.000 0.960 195 T CB 2.335 71.113 68.868 -0.150 0.000 0.939 195 T HN 0.070 nan 8.240 nan 0.000 0.439 196 P HA 0.182 nan 4.420 nan 0.000 0.267 196 P C 0.695 177.970 177.300 -0.042 0.000 1.200 196 P CA -0.207 62.871 63.100 -0.036 0.000 0.772 196 P CB 0.461 32.150 31.700 -0.019 0.000 0.855 197 A N 3.391 126.193 122.820 -0.031 0.000 1.927 197 A HA -0.287 3.990 4.320 -0.071 0.000 0.220 197 A C 1.644 179.226 177.584 -0.002 0.000 1.185 197 A CA 2.532 54.558 52.037 -0.018 0.000 0.639 197 A CB -1.442 17.554 19.000 -0.007 0.000 0.820 197 A HN 0.694 nan 8.150 nan 0.000 0.451 198 D N 0.189 120.589 120.400 -0.001 0.000 2.144 198 D HA 0.066 4.663 4.640 -0.071 0.000 0.200 198 D C 1.845 178.152 176.300 0.012 0.000 0.978 198 D CA 1.351 55.357 54.000 0.009 0.000 0.833 198 D CB -0.690 40.114 40.800 0.007 0.000 0.961 198 D HN 0.434 nan 8.370 nan 0.000 0.470 199 A N 1.001 123.819 122.820 -0.004 0.000 1.877 199 A HA -0.171 4.106 4.320 -0.071 0.000 0.216 199 A C 2.259 179.839 177.584 -0.005 0.000 1.186 199 A CA 1.539 53.571 52.037 -0.007 0.000 0.620 199 A CB -0.638 18.346 19.000 -0.027 0.000 0.822 199 A HN 0.103 nan 8.150 nan 0.000 0.443 200 R N -0.428 120.047 120.500 -0.042 0.000 2.119 200 R HA -0.154 4.143 4.340 -0.071 0.000 0.246 200 R C 1.917 178.306 176.300 0.148 0.000 1.146 200 R CA 1.795 57.867 56.100 -0.047 0.000 0.962 200 R CB -0.622 29.616 30.300 -0.103 0.000 0.863 200 R HN 0.615 nan 8.270 nan 0.000 0.442 201 I N 0.650 121.282 120.570 0.104 0.000 2.493 201 I HA -0.234 3.893 4.170 -0.071 0.000 0.254 201 I C 2.123 178.303 176.117 0.104 0.000 1.160 201 I CA 0.949 62.316 61.300 0.112 0.000 1.445 201 I CB -0.236 37.805 38.000 0.068 0.000 1.086 201 I HN 0.159 nan 8.210 nan 0.000 0.433 202 Q N 0.529 120.380 119.800 0.085 0.000 2.187 202 Q HA 0.010 4.307 4.340 -0.071 0.000 0.199 202 Q C 2.320 178.385 176.000 0.108 0.000 0.957 202 Q CA 1.237 57.087 55.803 0.078 0.000 0.857 202 Q CB -0.128 28.642 28.738 0.052 0.000 0.929 202 Q HN 0.552 nan 8.270 nan 0.000 0.453 203 I N 0.501 121.154 120.570 0.138 0.000 2.226 203 I HA -0.283 3.844 4.170 -0.071 0.000 0.245 203 I C 2.212 178.470 176.117 0.235 0.000 1.100 203 I CA 0.944 62.354 61.300 0.183 0.000 1.374 203 I CB -0.326 37.807 38.000 0.222 0.000 1.057 203 I HN 0.129 nan 8.210 nan 0.000 0.413 204 L N 0.203 121.577 121.223 0.251 0.000 2.012 204 L HA -0.216 4.081 4.340 -0.071 0.000 0.210 204 L C 2.716 179.674 176.870 0.147 0.000 1.073 204 L CA 1.276 56.213 54.840 0.161 0.000 0.748 204 L CB -0.603 41.511 42.059 0.092 0.000 0.891 204 L HN 0.225 nan 8.230 nan 0.000 0.431 205 E N 0.191 120.460 120.200 0.114 0.000 2.077 205 E HA -0.156 4.151 4.350 -0.071 0.000 0.193 205 E C 2.162 178.822 176.600 0.100 0.000 0.989 205 E CA 1.298 57.747 56.400 0.081 0.000 0.800 205 E CB -0.595 29.142 29.700 0.062 0.000 0.746 205 E HN 0.500 nan 8.360 nan 0.000 0.452 206 G N 0.304 109.183 108.800 0.131 0.000 2.418 206 G HA2 -0.262 3.655 3.960 -0.071 0.000 0.217 206 G HA3 -0.262 3.655 3.960 -0.071 0.000 0.217 206 G C 1.520 176.555 174.900 0.225 0.000 1.158 206 G CA 0.645 45.831 45.100 0.142 0.000 0.771 206 G HN 0.383 nan 8.290 nan 0.000 0.545 207 W N 1.586 122.879 121.300 -0.011 0.000 2.333 207 W HA -0.141 4.477 4.660 -0.069 0.000 0.316 207 W C 2.543 179.033 176.519 -0.047 0.000 1.215 207 W CA 1.303 58.625 57.345 -0.038 0.000 1.278 207 W CB 0.107 29.527 29.460 -0.067 0.000 1.154 207 W HN 0.185 nan 8.180 nan 0.000 0.486 208 K N 0.003 120.392 120.400 -0.020 0.000 2.097 208 K HA -0.215 4.062 4.320 -0.071 0.000 0.206 208 K C 2.048 178.573 176.600 -0.124 0.000 1.049 208 K CA 1.068 57.237 56.287 -0.196 0.000 0.933 208 K CB -0.484 31.948 32.500 -0.113 0.000 0.717 208 K HN -0.048 nan 8.250 nan 0.000 0.442 209 K N 1.858 122.245 120.400 -0.021 0.000 2.148 209 K HA -0.117 4.160 4.320 -0.071 0.000 0.204 209 K C 2.057 178.658 176.600 0.003 0.000 1.050 209 K CA 1.066 57.353 56.287 0.000 0.000 0.942 209 K CB -0.031 32.489 32.500 0.034 0.000 0.724 209 K HN 0.089 nan 8.250 nan 0.000 0.446 210 R N 0.466 120.980 120.500 0.024 0.000 2.090 210 R HA -0.010 4.287 4.340 -0.071 0.000 0.228 210 R C 2.204 178.479 176.300 -0.043 0.000 1.110 210 R CA 0.816 56.945 56.100 0.049 0.000 0.973 210 R CB -0.167 30.245 30.300 0.187 0.000 0.869 210 R HN 0.116 nan 8.270 nan 0.000 0.440 211 L N 0.875 121.961 121.223 -0.229 0.000 2.456 211 L HA -0.061 4.236 4.340 -0.071 0.000 0.224 211 L C 1.938 178.740 176.870 -0.114 0.000 1.148 211 L CA 0.872 55.520 54.840 -0.319 0.000 0.825 211 L CB -0.229 41.440 42.059 -0.650 0.000 0.937 211 L HN 0.263 nan 8.230 nan 0.000 0.450 212 E N 0.458 120.632 120.200 -0.045 0.000 2.150 212 E HA -0.110 4.197 4.350 -0.071 0.000 0.193 212 E C 0.663 177.333 176.600 0.115 0.000 0.985 212 E CA 0.828 57.253 56.400 0.041 0.000 0.814 212 E CB 0.057 29.772 29.700 0.025 0.000 0.752 212 E HN 0.574 nan 8.360 nan 0.000 0.466 213 N N 0.242 119.006 118.700 0.107 0.000 2.377 213 N HA 0.067 4.764 4.740 -0.071 0.000 0.259 213 N C 0.975 176.588 175.510 0.172 0.000 1.332 213 N CA 0.030 53.169 53.050 0.149 0.000 0.877 213 N CB 0.810 39.360 38.487 0.106 0.000 1.299 213 N HN 0.056 nan 8.380 nan 0.000 0.501 214 I N 0.388 121.063 120.570 0.175 0.000 2.264 214 I HA -0.151 3.976 4.170 -0.071 0.000 0.248 214 I C 2.002 178.270 176.117 0.252 0.000 1.111 214 I CA 1.360 62.760 61.300 0.166 0.000 1.382 214 I CB 0.009 38.055 38.000 0.076 0.000 1.060 214 I HN 0.353 nan 8.210 nan 0.000 0.418 215 W N 1.171 122.597 121.300 0.210 0.000 2.465 215 W HA -0.165 4.453 4.660 -0.071 0.000 0.268 215 W C 1.070 177.675 176.519 0.143 0.000 1.242 215 W CA 1.197 58.674 57.345 0.221 0.000 1.248 215 W CB -0.068 29.560 29.460 0.279 0.000 1.118 215 W HN 0.238 nan 8.180 nan 0.000 0.587 216 D N 0.479 121.001 120.400 0.204 0.000 2.339 216 D HA -0.001 4.596 4.640 -0.071 0.000 0.217 216 D C 0.265 176.588 176.300 0.038 0.000 1.050 216 D CA 0.448 54.511 54.000 0.104 0.000 0.856 216 D CB 0.046 40.927 40.800 0.135 0.000 0.922 216 D HN 0.270 nan 8.370 nan 0.000 0.518 217 E N 0.722 120.938 120.200 0.027 0.000 2.422 217 E HA 0.044 4.351 4.350 -0.071 0.000 0.260 217 E C 0.319 176.913 176.600 -0.009 0.000 1.108 217 E CA 0.347 56.759 56.400 0.021 0.000 0.943 217 E CB 0.803 30.525 29.700 0.038 0.000 0.961 217 E HN -0.148 nan 8.360 nan 0.000 0.443 218 T N 3.219 117.780 114.554 0.012 0.000 2.738 218 T HA 0.238 4.545 4.350 -0.071 0.000 0.298 218 T C -2.254 172.460 174.700 0.022 0.000 0.962 218 T CA -2.140 59.969 62.100 0.015 0.000 0.972 218 T CB 0.595 69.477 68.868 0.024 0.000 0.928 218 T HN 0.194 nan 8.240 nan 0.000 0.474 219 P HA 0.168 nan 4.420 nan 0.000 0.272 219 P C 0.251 177.583 177.300 0.052 0.000 1.240 219 P CA -0.498 62.631 63.100 0.048 0.000 0.791 219 P CB 0.795 32.532 31.700 0.060 0.000 0.978 220 L N 0.544 121.791 121.223 0.039 0.000 2.479 220 L HA 0.049 4.346 4.340 -0.071 0.000 0.270 220 L C 0.825 177.609 176.870 -0.143 0.000 1.236 220 L CA -0.129 54.666 54.840 -0.074 0.000 0.823 220 L CB -0.347 41.606 42.059 -0.177 0.000 1.098 220 L HN 0.396 nan 8.230 nan 0.000 0.500 221 Y N 1.168 121.268 120.300 -0.334 0.000 2.326 221 Y HA 0.437 4.944 4.550 -0.072 0.000 0.337 221 Y C -0.888 174.717 175.900 -0.491 0.000 1.023 221 Y CA -0.507 57.436 58.100 -0.262 0.000 1.143 221 Y CB 0.631 39.015 38.460 -0.127 0.000 1.183 221 Y HN 0.159 nan 8.280 nan 0.000 0.485 222 F N 3.946 123.392 119.950 -0.841 0.000 2.529 222 F HA 0.639 5.122 4.527 -0.074 0.000 0.320 222 F C 0.110 175.452 175.800 -0.763 0.000 1.118 222 F CA -1.161 56.515 58.000 -0.539 0.000 0.915 222 F CB 1.469 40.194 39.000 -0.459 0.000 1.161 222 F HN 0.675 nan 8.300 nan 0.000 0.445 223 A N 4.475 127.242 122.820 -0.089 0.000 2.548 223 A HA 0.396 4.673 4.320 -0.071 0.000 0.247 223 A C -2.411 175.310 177.584 0.229 0.000 1.067 223 A CA -0.913 51.202 52.037 0.130 0.000 0.757 223 A CB -0.721 18.545 19.000 0.442 0.000 0.996 223 A HN 0.434 nan 8.150 nan 0.000 0.504 224 P HA 0.076 nan 4.420 nan 0.000 0.269 224 P C 0.982 178.485 177.300 0.339 0.000 1.215 224 P CA 0.262 63.501 63.100 0.231 0.000 0.780 224 P CB 0.759 32.567 31.700 0.180 0.000 0.898 225 S N 0.006 115.870 115.700 0.274 0.000 2.507 225 S HA -0.124 4.303 4.470 -0.071 0.000 0.235 225 S C 1.636 176.433 174.600 0.329 0.000 0.988 225 S CA 1.108 59.499 58.200 0.319 0.000 0.944 225 S CB -1.237 62.056 63.200 0.156 0.000 0.762 225 S HN 0.500 nan 8.310 nan 0.000 0.526 226 S N 2.112 117.931 115.700 0.200 0.000 2.447 226 S HA 0.118 4.545 4.470 -0.071 0.000 0.233 226 S C 1.573 176.195 174.600 0.037 0.000 1.006 226 S CA 0.511 58.774 58.200 0.105 0.000 0.957 226 S CB -0.867 62.376 63.200 0.072 0.000 0.773 226 S HN 0.609 nan 8.310 nan 0.000 0.507 227 L N -0.091 121.118 121.223 -0.025 0.000 2.610 227 L HA 0.342 4.639 4.340 -0.071 0.000 0.232 227 L C -0.373 176.124 176.870 -0.623 0.000 1.149 227 L CA 0.022 54.654 54.840 -0.346 0.000 0.872 227 L CB -0.492 41.248 42.059 -0.533 0.000 0.992 227 L HN 0.229 nan 8.230 nan 0.000 0.447 228 F N -1.471 118.457 119.950 -0.037 0.000 2.561 228 F HA 0.348 4.832 4.527 -0.071 0.000 0.321 228 F C 0.234 175.993 175.800 -0.067 0.000 1.065 228 F CA -1.256 56.717 58.000 -0.046 0.000 0.934 228 F CB 1.067 40.055 39.000 -0.020 0.000 1.215 228 F HN -0.213 nan 8.300 nan 0.000 0.471 229 D N 3.211 123.658 120.400 0.078 0.000 2.441 229 D HA 0.228 4.825 4.640 -0.071 0.000 0.221 229 D C 0.100 176.265 176.300 -0.226 0.000 1.156 229 D CA 0.058 54.022 54.000 -0.061 0.000 0.896 229 D CB 0.972 41.727 40.800 -0.076 0.000 1.028 229 D HN 0.415 nan 8.370 nan 0.000 0.509 230 L N 3.374 124.443 121.223 -0.257 0.000 2.650 230 L HA 0.093 4.390 4.340 -0.071 0.000 0.239 230 L C -0.005 176.240 176.870 -1.041 0.000 1.412 230 L CA -0.267 54.226 54.840 -0.577 0.000 1.219 230 L CB -1.298 40.691 42.059 -0.117 0.000 1.534 230 L HN 0.206 nan 8.230 nan 0.000 0.430 231 N N -2.481 115.438 118.700 -1.300 0.000 2.264 231 N HA 0.331 5.028 4.740 -0.071 0.000 0.288 231 N C 0.167 175.298 175.510 -0.631 0.000 1.094 231 N CA -0.882 51.676 53.050 -0.819 0.000 0.817 231 N CB 0.798 39.118 38.487 -0.278 0.000 1.604 231 N HN -0.193 nan 8.380 nan 0.000 0.473 232 F N 0.391 120.336 119.950 -0.009 0.000 2.063 232 F HA -0.240 4.243 4.527 -0.073 0.000 0.298 232 F C 2.754 178.614 175.800 0.099 0.000 1.109 232 F CA 1.906 60.050 58.000 0.241 0.000 1.212 232 F CB -0.438 38.716 39.000 0.257 0.000 0.973 232 F HN 0.683 nan 8.300 nan 0.000 0.480 233 Q N 0.637 120.574 119.800 0.228 0.000 2.142 233 Q HA -0.266 4.031 4.340 -0.071 0.000 0.213 233 Q C 1.930 177.976 176.000 0.077 0.000 1.004 233 Q CA 2.432 58.310 55.803 0.125 0.000 0.883 233 Q CB -0.671 28.109 28.738 0.070 0.000 0.939 233 Q HN 0.379 nan 8.270 nan 0.000 0.413 234 A N -1.459 121.362 122.820 0.003 0.000 2.208 234 A HA 0.388 4.665 4.320 -0.071 0.000 0.209 234 A C 1.608 179.217 177.584 0.041 0.000 1.161 234 A CA 0.882 52.911 52.037 -0.014 0.000 0.782 234 A CB -0.624 18.322 19.000 -0.089 0.000 0.816 234 A HN 0.842 nan 8.150 nan 0.000 0.477 235 G N -1.990 106.880 108.800 0.117 0.000 2.168 235 G HA2 -0.284 3.634 3.960 -0.071 0.000 0.257 235 G HA3 -0.284 3.634 3.960 -0.071 0.000 0.257 235 G C 0.387 175.493 174.900 0.343 0.000 0.997 235 G CA 0.096 45.348 45.100 0.253 0.000 0.708 235 G HN 0.958 nan 8.290 nan 0.000 0.520 236 F N -2.464 117.480 119.950 -0.010 0.000 3.091 236 F HA -0.192 4.294 4.527 -0.069 0.000 0.288 236 F C 1.140 176.990 175.800 0.084 0.000 0.907 236 F CA 0.985 58.974 58.000 -0.019 0.000 1.028 236 F CB -1.781 37.141 39.000 -0.130 0.000 1.022 236 F HN 0.410 nan 8.300 nan 0.000 0.665 237 L N 0.026 121.371 121.223 0.203 0.000 2.399 237 L HA 0.416 4.713 4.340 -0.071 0.000 0.265 237 L C 0.865 177.866 176.870 0.218 0.000 1.089 237 L CA -0.858 54.116 54.840 0.223 0.000 0.802 237 L CB 1.057 43.188 42.059 0.121 0.000 1.180 237 L HN 0.242 nan 8.230 nan 0.000 0.454 238 M N 2.199 121.882 119.600 0.138 0.000 2.269 238 M HA 0.089 4.526 4.480 -0.071 0.000 0.350 238 M C -0.163 176.034 176.300 -0.171 0.000 1.429 238 M CA -0.011 55.137 55.300 -0.254 0.000 1.063 238 M CB 0.201 32.563 32.600 -0.397 0.000 1.841 238 M HN 0.386 nan 8.290 nan 0.000 0.455 239 K N 3.999 124.276 120.400 -0.205 0.000 2.561 239 K HA -0.115 4.162 4.320 -0.071 0.000 0.280 239 K C 0.682 177.218 176.600 -0.107 0.000 0.975 239 K CA 0.132 56.345 56.287 -0.124 0.000 1.024 239 K CB 0.448 32.876 32.500 -0.121 0.000 0.883 239 K HN 0.593 nan 8.250 nan 0.000 0.496 240 K N 2.572 122.932 120.400 -0.067 0.000 2.074 240 K HA -0.220 4.057 4.320 -0.071 0.000 0.209 240 K C 1.606 178.172 176.600 -0.058 0.000 1.048 240 K CA 1.892 58.147 56.287 -0.053 0.000 0.926 240 K CB -0.068 32.411 32.500 -0.035 0.000 0.713 240 K HN 0.504 nan 8.250 nan 0.000 0.444 241 E N 0.180 120.345 120.200 -0.058 0.000 2.058 241 E HA -0.154 4.153 4.350 -0.071 0.000 0.194 241 E C 1.969 178.530 176.600 -0.066 0.000 0.997 241 E CA 1.347 57.716 56.400 -0.053 0.000 0.801 241 E CB -0.521 29.151 29.700 -0.047 0.000 0.746 241 E HN 0.018 nan 8.360 nan 0.000 0.450 242 V N 1.183 121.039 119.914 -0.096 0.000 2.427 242 V HA -0.267 3.810 4.120 -0.071 0.000 0.248 242 V C 2.288 178.314 176.094 -0.114 0.000 1.051 242 V CA 1.845 64.073 62.300 -0.121 0.000 1.048 242 V CB -0.614 31.088 31.823 -0.201 0.000 0.666 242 V HN 0.262 nan 8.190 nan 0.000 0.456 243 Q N -0.384 119.350 119.800 -0.110 0.000 2.084 243 Q HA -0.214 4.083 4.340 -0.071 0.000 0.202 243 Q C 2.063 178.028 176.000 -0.058 0.000 0.978 243 Q CA 1.693 57.444 55.803 -0.087 0.000 0.844 243 Q CB -0.213 28.482 28.738 -0.072 0.000 0.898 243 Q HN 0.653 nan 8.270 nan 0.000 0.426 244 D N 0.714 121.084 120.400 -0.050 0.000 2.103 244 D HA -0.119 4.478 4.640 -0.071 0.000 0.199 244 D C 1.637 177.916 176.300 -0.035 0.000 0.978 244 D CA 0.951 54.929 54.000 -0.037 0.000 0.829 244 D CB -0.083 40.698 40.800 -0.032 0.000 0.981 244 D HN 0.298 nan 8.370 nan 0.000 0.464 245 E N 0.404 120.580 120.200 -0.039 0.000 2.209 245 E HA -0.196 4.111 4.350 -0.071 0.000 0.196 245 E C 1.641 178.224 176.600 -0.029 0.000 0.993 245 E CA 0.775 57.155 56.400 -0.032 0.000 0.819 245 E CB 0.085 29.764 29.700 -0.035 0.000 0.745 245 E HN 0.120 nan 8.360 nan 0.000 0.477 246 E N 0.723 120.901 120.200 -0.037 0.000 2.299 246 E HA -0.031 4.277 4.350 -0.071 0.000 0.193 246 E C 1.342 177.929 176.600 -0.022 0.000 0.998 246 E CA 0.489 56.873 56.400 -0.028 0.000 0.851 246 E CB 0.193 29.869 29.700 -0.040 0.000 0.795 246 E HN 0.074 nan 8.360 nan 0.000 0.492 247 K N 0.431 120.815 120.400 -0.027 0.000 2.360 247 K HA -0.075 4.202 4.320 -0.071 0.000 0.201 247 K C 0.614 177.200 176.600 -0.023 0.000 1.046 247 K CA 0.889 57.162 56.287 -0.024 0.000 0.940 247 K CB -0.033 32.453 32.500 -0.024 0.000 0.748 247 K HN 0.140 nan 8.250 nan 0.000 0.465 248 N N 0.871 119.557 118.700 -0.023 0.000 2.230 248 N HA 0.010 4.707 4.740 -0.071 0.000 0.202 248 N C -0.352 175.142 175.510 -0.027 0.000 1.119 248 N CA 0.295 53.330 53.050 -0.025 0.000 0.851 248 N CB 0.544 39.018 38.487 -0.021 0.000 0.990 248 N HN 0.022 nan 8.380 nan 0.000 0.497 249 K N 1.097 121.485 120.400 -0.021 0.000 2.159 249 K HA 0.176 4.454 4.320 -0.071 0.000 0.266 249 K C 1.030 177.603 176.600 -0.046 0.000 0.975 249 K CA -0.366 55.911 56.287 -0.015 0.000 0.865 249 K CB 2.613 35.124 32.500 0.018 0.000 1.087 249 K HN -0.067 nan 8.250 nan 0.000 0.446 250 K N 1.784 122.119 120.400 -0.108 0.000 2.026 250 K HA -0.032 4.246 4.320 -0.071 0.000 0.208 250 K C -0.066 176.351 176.600 -0.306 0.000 1.048 250 K CA 1.306 57.429 56.287 -0.275 0.000 0.929 250 K CB 0.098 32.308 32.500 -0.483 0.000 0.713 250 K HN 0.302 nan 8.250 nan 0.000 0.439 251 F N 0.352 120.300 119.950 -0.003 0.000 2.399 251 F HA 0.378 4.861 4.527 -0.072 0.000 0.328 251 F C 1.172 176.983 175.800 0.017 0.000 1.084 251 F CA -0.656 57.347 58.000 0.006 0.000 1.053 251 F CB 0.959 39.956 39.000 -0.004 0.000 1.209 251 F HN 0.029 nan 8.300 nan 0.000 0.502 252 G N 1.012 109.980 108.800 0.279 0.000 2.616 252 G HA2 0.345 4.262 3.960 -0.071 0.000 0.268 252 G HA3 0.345 4.262 3.960 -0.071 0.000 0.268 252 G C 0.678 175.684 174.900 0.177 0.000 1.213 252 G CA -0.552 44.656 45.100 0.180 0.000 0.926 252 G HN 0.706 nan 8.290 nan 0.000 0.523 253 L N -0.159 121.173 121.223 0.181 0.000 2.131 253 L HA 0.139 4.437 4.340 -0.071 0.000 0.206 253 L C 1.533 178.582 176.870 0.299 0.000 1.087 253 L CA 1.382 56.380 54.840 0.263 0.000 0.767 253 L CB -0.298 41.952 42.059 0.319 0.000 0.917 253 L HN 0.697 nan 8.230 nan 0.000 0.441 254 S N -3.949 111.866 115.700 0.192 0.000 2.724 254 S HA 0.235 4.662 4.470 -0.071 0.000 0.278 254 S C 0.437 174.951 174.600 -0.143 0.000 1.190 254 S CA -0.534 57.706 58.200 0.068 0.000 0.860 254 S CB 1.240 64.518 63.200 0.131 0.000 1.206 254 S HN -0.270 nan 8.310 nan 0.000 0.507 255 V N 1.281 120.982 119.914 -0.355 0.000 2.343 255 V HA 0.032 4.109 4.120 -0.071 0.000 0.247 255 V C 2.617 178.194 176.094 -0.862 0.000 1.051 255 V CA 2.587 64.584 62.300 -0.504 0.000 1.036 255 V CB -1.476 30.121 31.823 -0.378 0.000 0.654 255 V HN 1.029 nan 8.190 nan 0.000 0.451 256 G N -1.503 106.149 108.800 -1.912 0.000 2.408 256 G HA2 -0.138 3.780 3.960 -0.071 0.000 0.215 256 G HA3 -0.138 3.780 3.960 -0.071 0.000 0.215 256 G C 0.868 175.455 174.900 -0.521 0.000 1.156 256 G CA 0.103 44.370 45.100 -1.389 0.000 0.793 256 G HN 0.657 nan 8.290 nan 0.000 0.535 257 H N -0.102 118.797 119.070 -0.284 0.000 2.540 257 H HA 0.225 4.740 4.556 -0.070 0.000 0.264 257 H C 1.314 176.577 175.328 -0.109 0.000 1.427 257 H CA -0.338 55.643 56.048 -0.112 0.000 1.103 257 H CB 0.070 29.881 29.762 0.082 0.000 1.572 257 H HN 0.678 nan 8.280 nan 0.000 0.511 258 H N -0.798 118.270 119.070 -0.004 0.000 2.546 258 H HA 0.023 4.536 4.556 -0.072 0.000 0.277 258 H C 1.176 176.531 175.328 0.045 0.000 1.004 258 H CA 0.369 56.422 56.048 0.008 0.000 1.231 258 H CB 0.027 29.764 29.762 -0.042 0.000 1.382 258 H HN 0.324 nan 8.280 nan 0.000 0.580 259 L N -0.182 120.845 121.223 -0.326 0.000 4.312 259 L HA -0.326 3.971 4.340 -0.071 0.000 0.427 259 L C 1.591 178.424 176.870 -0.062 0.000 1.149 259 L CA 0.780 55.520 54.840 -0.166 0.000 0.978 259 L CB -1.734 40.299 42.059 -0.045 0.000 1.963 259 L HN 0.879 nan 8.230 nan 0.000 0.970 260 G N -1.497 107.336 108.800 0.056 0.000 2.195 260 G HA2 -0.268 3.649 3.960 -0.071 0.000 0.246 260 G HA3 -0.268 3.649 3.960 -0.071 0.000 0.246 260 G C 0.443 175.441 174.900 0.165 0.000 0.984 260 G CA 0.668 45.884 45.100 0.193 0.000 0.633 260 G HN 0.469 nan 8.290 nan 0.000 0.525 261 K N 0.484 120.975 120.400 0.151 0.000 2.632 261 K HA 0.680 4.957 4.320 -0.071 0.000 0.267 261 K C 0.594 177.270 176.600 0.127 0.000 1.028 261 K CA -0.241 56.103 56.287 0.096 0.000 1.045 261 K CB 0.355 32.893 32.500 0.064 0.000 1.400 261 K HN 0.116 nan 8.250 nan 0.000 0.522 262 S N 0.645 116.413 115.700 0.112 0.000 2.580 262 S HA 0.211 4.638 4.470 -0.071 0.000 0.274 262 S C 0.287 175.074 174.600 0.312 0.000 1.329 262 S CA -0.560 57.754 58.200 0.191 0.000 1.036 262 S CB 0.141 63.451 63.200 0.183 0.000 0.919 262 S HN 0.266 nan 8.310 nan 0.000 0.515 263 I N 4.400 125.089 120.570 0.199 0.000 2.352 263 I HA 0.209 4.336 4.170 -0.071 0.000 0.290 263 I C -1.942 174.185 176.117 0.017 0.000 1.036 263 I CA -2.288 59.077 61.300 0.109 0.000 1.336 263 I CB 0.550 38.557 38.000 0.012 0.000 1.407 263 I HN 0.326 nan 8.210 nan 0.000 0.497 264 P HA -0.044 nan 4.420 nan 0.000 0.261 264 P C -0.185 176.965 177.300 -0.250 0.000 1.173 264 P CA 0.053 62.906 63.100 -0.412 0.000 0.760 264 P CB 0.020 31.542 31.700 -0.297 0.000 0.783 265 T N 3.265 117.641 114.554 -0.297 0.000 2.933 265 T HA -0.068 4.239 4.350 -0.071 0.000 0.306 265 T C 0.556 175.201 174.700 -0.092 0.000 1.045 265 T CA 0.317 62.333 62.100 -0.140 0.000 1.143 265 T CB -0.493 68.301 68.868 -0.123 0.000 1.003 265 T HN 0.498 nan 8.240 nan 0.000 0.540 266 D N 1.795 122.173 120.400 -0.036 0.000 2.706 266 D HA -0.195 4.402 4.640 -0.071 0.000 0.230 266 D C 1.162 177.451 176.300 -0.019 0.000 1.184 266 D CA 0.501 54.496 54.000 -0.008 0.000 0.628 266 D CB -0.848 39.952 40.800 -0.000 0.000 1.019 266 D HN 0.706 nan 8.370 nan 0.000 0.415 267 N N 0.360 119.046 118.700 -0.023 0.000 2.104 267 N HA -0.207 4.490 4.740 -0.071 0.000 0.190 267 N C 1.319 176.817 175.510 -0.020 0.000 1.024 267 N CA 1.485 54.522 53.050 -0.023 0.000 0.853 267 N CB 0.175 38.658 38.487 -0.006 0.000 1.008 267 N HN 0.196 nan 8.380 nan 0.000 0.424 268 Q N -0.795 119.024 119.800 0.032 0.000 2.319 268 Q HA 0.242 4.539 4.340 -0.071 0.000 0.202 268 Q C 1.139 177.163 176.000 0.041 0.000 0.896 268 Q CA 0.152 55.986 55.803 0.051 0.000 0.942 268 Q CB 0.810 29.645 28.738 0.163 0.000 1.083 268 Q HN 0.571 nan 8.270 nan 0.000 0.510 269 I N -0.836 119.751 120.570 0.028 0.000 4.244 269 I HA 0.077 4.204 4.170 -0.071 0.000 0.318 269 I C 0.148 176.275 176.117 0.016 0.000 1.282 269 I CA 0.315 61.632 61.300 0.027 0.000 1.276 269 I CB 0.668 38.694 38.000 0.044 0.000 1.183 269 I HN -0.214 nan 8.210 nan 0.000 0.431 270 K N 1.705 122.108 120.400 0.005 0.000 2.422 270 K HA 0.654 4.931 4.320 -0.071 0.000 0.251 270 K C -0.892 175.703 176.600 -0.009 0.000 0.933 270 K CA -0.446 55.841 56.287 0.001 0.000 0.798 270 K CB 2.627 35.125 32.500 -0.004 0.000 1.238 270 K HN -0.065 nan 8.250 nan 0.000 0.428 271 A N 2.682 125.502 122.820 0.001 0.000 2.316 271 A HA 0.443 4.720 4.320 -0.071 0.000 0.284 271 A C 0.110 177.690 177.584 -0.007 0.000 1.115 271 A CA -0.480 51.559 52.037 0.003 0.000 0.812 271 A CB 0.333 19.344 19.000 0.019 0.000 1.064 271 A HN 0.668 nan 8.150 nan 0.000 0.489 272 R N 0.385 120.878 120.500 -0.012 0.000 2.678 272 R HA 0.066 4.363 4.340 -0.071 0.000 0.264 272 R C 0.529 176.814 176.300 -0.024 0.000 0.995 272 R CA 0.765 56.841 56.100 -0.040 0.000 1.098 272 R CB 0.282 30.543 30.300 -0.065 0.000 0.949 272 R HN 0.845 nan 8.270 nan 0.000 0.422 273 K N 0.000 120.380 120.400 -0.033 0.000 2.780 273 K HA 0.000 4.277 4.320 -0.071 0.000 0.191 273 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 273 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543