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 3ppl_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSVSLQDFDA ERIGLFHEDI KRKFDELKSK NLKLDLTRGK PSSEQLDFAD DATA SEQUENCE ELLALPGKGD FKAADGTDVR NYGGLDGIVD IRQIWADLLG VPVEQVLAGD DATA SEQUENCE ASSLNIXFDV ISWSYIFGNN DSVQPWSKEE TVKWICPVPG YDRHFSITER DATA SEQUENCE FGFEXISVPX NEDGPDXDAV EELVKNPQVK GXWVVPVFSN PTGFTVTEDV DATA SEQUENCE AKRLSAXETA APDFRVVWDN AYAVHTLTDE FPEVIDIVGL GEAAGNPNRF DATA SEQUENCE WAFTSTSKIT LAGAGVSFFL TSAENRKWYT GHAGIRGIGP NKVNQLAHAR DATA SEQUENCE YFGDAEGVRA VXRKHAASLA PKFNKVLEIL DSRLAEYGVA QWTVPAGGYF DATA SEQUENCE ISLDVVPGTA SRVAELAKEA GIALTGAGSS YPLRQDPENK NLRLAPSLPP DATA SEQUENCE VEELEVAXDG VATCVLLAAA EHYA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 S N 2.583 118.283 115.700 0.001 0.000 2.416 3 S HA 0.634 5.103 4.470 -0.001 0.000 0.287 3 S C -0.696 173.920 174.600 0.026 0.000 1.139 3 S CA -0.192 58.012 58.200 0.007 0.000 1.058 3 S CB 0.497 63.696 63.200 -0.002 0.000 0.967 3 S HN 0.411 nan 8.310 nan 0.000 0.495 4 V N 5.847 125.800 119.914 0.064 0.000 2.487 4 V HA 0.466 4.585 4.120 -0.001 0.000 0.298 4 V C 0.374 176.572 176.094 0.174 0.000 1.028 4 V CA -0.876 61.496 62.300 0.120 0.000 0.860 4 V CB 1.674 33.585 31.823 0.148 0.000 0.991 4 V HN 0.992 nan 8.190 nan 0.000 0.427 5 S N 4.562 120.297 115.700 0.059 0.000 2.603 5 S HA 0.337 4.806 4.470 -0.001 0.000 0.268 5 S C 1.192 175.625 174.600 -0.279 0.000 1.317 5 S CA -0.425 57.741 58.200 -0.057 0.000 1.012 5 S CB 1.064 64.215 63.200 -0.081 0.000 0.926 5 S HN 0.758 nan 8.310 nan 0.000 0.539 6 L N 0.854 121.736 121.223 -0.569 0.000 2.079 6 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 6 L C 2.862 179.194 176.870 -0.897 0.000 1.081 6 L CA 1.949 56.078 54.840 -1.185 0.000 0.752 6 L CB -0.500 41.060 42.059 -0.832 0.000 0.896 6 L HN 1.025 nan 8.230 nan 0.000 0.433 7 Q N -0.482 118.869 119.800 -0.749 0.000 2.135 7 Q HA -0.248 4.092 4.340 -0.001 0.000 0.204 7 Q C 0.981 176.653 176.000 -0.546 0.000 0.981 7 Q CA 2.025 57.194 55.803 -1.057 0.000 0.856 7 Q CB 0.064 28.458 28.738 -0.574 0.000 0.902 7 Q HN 0.557 nan 8.270 nan 0.000 0.425 8 D N -0.528 119.722 120.400 -0.249 0.000 2.339 8 D HA 0.033 4.672 4.640 -0.001 0.000 0.217 8 D C -0.453 175.919 176.300 0.120 0.000 1.050 8 D CA 0.035 54.006 54.000 -0.048 0.000 0.856 8 D CB 0.001 40.798 40.800 -0.005 0.000 0.922 8 D HN 0.089 nan 8.370 nan 0.000 0.518 9 F N 2.443 122.308 119.950 -0.141 0.000 2.607 9 F HA 0.037 4.563 4.527 -0.001 0.000 0.374 9 F C 1.336 177.107 175.800 -0.048 0.000 1.104 9 F CA -1.451 56.502 58.000 -0.077 0.000 1.296 9 F CB -0.063 38.893 39.000 -0.073 0.000 1.085 9 F HN -0.049 nan 8.300 nan 0.000 0.584 10 D N 1.168 121.634 120.400 0.110 0.000 2.363 10 D HA 0.317 4.957 4.640 -0.001 0.000 0.240 10 D C 0.977 177.334 176.300 0.096 0.000 1.236 10 D CA 0.045 54.086 54.000 0.068 0.000 0.927 10 D CB 0.534 41.347 40.800 0.021 0.000 1.150 10 D HN 0.499 nan 8.370 nan 0.000 0.458 11 A N 0.345 123.211 122.820 0.075 0.000 1.908 11 A HA -0.255 4.064 4.320 -0.001 0.000 0.218 11 A C 2.075 179.718 177.584 0.099 0.000 1.181 11 A CA 2.069 54.158 52.037 0.087 0.000 0.627 11 A CB -1.091 17.947 19.000 0.063 0.000 0.818 11 A HN 0.749 nan 8.150 nan 0.000 0.445 12 E N -0.130 120.113 120.200 0.072 0.000 2.072 12 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 12 E C 2.175 178.831 176.600 0.094 0.000 0.985 12 E CA 1.459 57.902 56.400 0.072 0.000 0.801 12 E CB -0.284 29.441 29.700 0.042 0.000 0.750 12 E HN 0.550 nan 8.360 nan 0.000 0.452 13 R N -0.264 120.277 120.500 0.069 0.000 2.081 13 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 13 R C 2.278 178.738 176.300 0.268 0.000 1.131 13 R CA 1.498 57.629 56.100 0.052 0.000 0.960 13 R CB -0.409 29.772 30.300 -0.200 0.000 0.856 13 R HN 0.317 nan 8.270 nan 0.000 0.436 14 I N 0.481 121.256 120.570 0.343 0.000 2.394 14 I HA -0.049 4.120 4.170 -0.001 0.000 0.251 14 I C 1.966 178.306 176.117 0.372 0.000 1.136 14 I CA 1.499 63.060 61.300 0.436 0.000 1.425 14 I CB -0.452 37.735 38.000 0.312 0.000 1.079 14 I HN 0.267 nan 8.210 nan 0.000 0.425 15 G N 0.334 109.293 108.800 0.266 0.000 2.418 15 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 15 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 15 G C 1.678 176.709 174.900 0.219 0.000 1.158 15 G CA 0.917 46.160 45.100 0.239 0.000 0.771 15 G HN 0.429 nan 8.290 nan 0.000 0.545 16 L N -0.835 120.505 121.223 0.196 0.000 2.056 16 L HA 0.031 4.370 4.340 -0.001 0.000 0.207 16 L C 2.543 179.534 176.870 0.202 0.000 1.078 16 L CA 0.886 55.820 54.840 0.156 0.000 0.749 16 L CB -0.446 41.688 42.059 0.125 0.000 0.901 16 L HN 0.220 nan 8.230 nan 0.000 0.433 17 F N 0.274 120.342 119.950 0.196 0.000 2.126 17 F HA -0.303 4.224 4.527 -0.001 0.000 0.299 17 F C 2.627 178.546 175.800 0.199 0.000 1.096 17 F CA 2.000 60.132 58.000 0.219 0.000 1.255 17 F CB -0.453 38.745 39.000 0.331 0.000 0.997 17 F HN 0.126 nan 8.300 nan 0.000 0.479 18 H N -0.407 118.725 119.070 0.104 0.000 2.319 18 H HA -0.167 4.388 4.556 -0.001 0.000 0.299 18 H C 2.066 177.340 175.328 -0.090 0.000 1.092 18 H CA 1.438 57.483 56.048 -0.005 0.000 1.302 18 H CB 0.084 29.896 29.762 0.082 0.000 1.373 18 H HN 0.225 nan 8.280 nan 0.000 0.497 19 E N 0.451 120.631 120.200 -0.033 0.000 2.077 19 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 19 E C 1.955 178.494 176.600 -0.102 0.000 0.989 19 E CA 0.949 57.282 56.400 -0.111 0.000 0.800 19 E CB -0.401 29.261 29.700 -0.064 0.000 0.746 19 E HN 0.602 nan 8.360 nan 0.000 0.452 20 D N 0.827 121.154 120.400 -0.123 0.000 2.092 20 D HA -0.159 4.480 4.640 -0.001 0.000 0.193 20 D C 1.938 178.109 176.300 -0.215 0.000 0.994 20 D CA 0.704 54.610 54.000 -0.156 0.000 0.828 20 D CB -0.185 40.519 40.800 -0.160 0.000 0.963 20 D HN 0.126 nan 8.370 nan 0.000 0.450 21 I N 0.325 120.668 120.570 -0.380 0.000 2.617 21 I HA -0.071 4.098 4.170 -0.001 0.000 0.256 21 I C 2.197 178.272 176.117 -0.071 0.000 1.167 21 I CA 0.945 62.068 61.300 -0.295 0.000 1.469 21 I CB -0.238 37.463 38.000 -0.499 0.000 1.098 21 I HN -0.071 nan 8.210 nan 0.000 0.436 22 K N 0.314 120.689 120.400 -0.040 0.000 2.103 22 K HA -0.198 4.121 4.320 -0.001 0.000 0.207 22 K C 2.274 178.911 176.600 0.062 0.000 1.048 22 K CA 1.360 57.670 56.287 0.038 0.000 0.930 22 K CB -0.054 32.424 32.500 -0.036 0.000 0.716 22 K HN 0.270 nan 8.250 nan 0.000 0.444 23 R N 0.385 120.886 120.500 0.000 0.000 2.083 23 R HA -0.176 4.164 4.340 -0.001 0.000 0.237 23 R C 2.354 178.662 176.300 0.014 0.000 1.137 23 R CA 1.784 57.884 56.100 -0.000 0.000 0.951 23 R CB -0.269 30.020 30.300 -0.019 0.000 0.851 23 R HN 0.026 nan 8.270 nan 0.000 0.434 24 K N 0.548 120.958 120.400 0.017 0.000 2.097 24 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 24 K C 1.714 178.353 176.600 0.065 0.000 1.049 24 K CA 1.266 57.569 56.287 0.028 0.000 0.933 24 K CB -0.382 32.129 32.500 0.019 0.000 0.717 24 K HN 0.063 nan 8.250 nan 0.000 0.442 25 F N 1.442 121.369 119.950 -0.038 0.000 2.186 25 F HA -0.153 4.374 4.527 -0.001 0.000 0.299 25 F C 1.426 177.213 175.800 -0.022 0.000 1.090 25 F CA 1.725 59.710 58.000 -0.026 0.000 1.307 25 F CB -0.198 38.791 39.000 -0.020 0.000 1.019 25 F HN 0.111 nan 8.300 nan 0.000 0.489 26 D N 0.177 120.551 120.400 -0.044 0.000 2.144 26 D HA -0.207 4.432 4.640 -0.001 0.000 0.199 26 D C 2.127 178.334 176.300 -0.156 0.000 0.984 26 D CA 1.433 55.354 54.000 -0.132 0.000 0.834 26 D CB -0.441 40.344 40.800 -0.025 0.000 0.955 26 D HN 0.513 nan 8.370 nan 0.000 0.465 27 E N 0.101 120.241 120.200 -0.100 0.000 2.077 27 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 27 E C 2.080 178.605 176.600 -0.125 0.000 0.989 27 E CA 0.531 56.879 56.400 -0.087 0.000 0.800 27 E CB -0.094 29.578 29.700 -0.047 0.000 0.746 27 E HN 0.078 nan 8.360 nan 0.000 0.452 28 L N 1.350 122.471 121.223 -0.170 0.000 2.017 28 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 28 L C 1.953 178.670 176.870 -0.255 0.000 1.073 28 L CA 1.921 56.645 54.840 -0.193 0.000 0.745 28 L CB -0.288 41.654 42.059 -0.196 0.000 0.894 28 L HN -0.009 nan 8.230 nan 0.000 0.432 29 K N -0.521 119.641 120.400 -0.396 0.000 2.103 29 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 29 K C 2.040 178.535 176.600 -0.175 0.000 1.048 29 K CA 1.575 57.672 56.287 -0.317 0.000 0.930 29 K CB -0.398 31.878 32.500 -0.374 0.000 0.716 29 K HN 0.591 nan 8.250 nan 0.000 0.444 30 S N 0.972 116.584 115.700 -0.147 0.000 2.595 30 S HA -0.052 4.417 4.470 -0.001 0.000 0.235 30 S C 1.377 175.931 174.600 -0.077 0.000 0.974 30 S CA 0.744 58.887 58.200 -0.094 0.000 0.942 30 S CB -0.083 63.071 63.200 -0.076 0.000 0.766 30 S HN 0.221 nan 8.310 nan 0.000 0.536 31 K N 1.103 121.451 120.400 -0.086 0.000 2.418 31 K HA 0.154 4.473 4.320 -0.001 0.000 0.195 31 K C -0.049 176.516 176.600 -0.058 0.000 1.035 31 K CA 0.147 56.395 56.287 -0.065 0.000 1.003 31 K CB -0.181 32.282 32.500 -0.063 0.000 0.793 31 K HN 0.246 nan 8.250 nan 0.000 0.494 32 N N 1.587 120.247 118.700 -0.067 0.000 2.714 32 N HA -0.188 4.551 4.740 -0.001 0.000 0.253 32 N C -0.674 174.810 175.510 -0.043 0.000 1.024 32 N CA 0.757 53.776 53.050 -0.053 0.000 0.726 32 N CB -1.478 36.984 38.487 -0.042 0.000 0.908 32 N HN 0.226 nan 8.380 nan 0.000 0.542 33 L N -0.469 120.726 121.223 -0.047 0.000 2.464 33 L HA 0.224 4.564 4.340 -0.001 0.000 0.264 33 L C 1.083 177.936 176.870 -0.028 0.000 1.199 33 L CA 0.064 54.882 54.840 -0.037 0.000 0.818 33 L CB 0.635 42.671 42.059 -0.038 0.000 1.102 33 L HN 0.026 nan 8.230 nan 0.000 0.473 34 K N 3.728 124.115 120.400 -0.023 0.000 2.756 34 K HA 0.560 4.879 4.320 -0.001 0.000 0.218 34 K C -1.254 175.336 176.600 -0.016 0.000 1.057 34 K CA -0.271 56.006 56.287 -0.018 0.000 1.056 34 K CB 0.183 32.673 32.500 -0.016 0.000 1.235 34 K HN 0.544 nan 8.250 nan 0.000 0.547 35 L N 1.103 122.316 121.223 -0.015 0.000 2.333 35 L HA 0.710 5.049 4.340 -0.001 0.000 0.263 35 L C -0.965 175.897 176.870 -0.012 0.000 1.014 35 L CA -1.063 53.767 54.840 -0.016 0.000 0.820 35 L CB 2.427 44.474 42.059 -0.021 0.000 1.352 35 L HN 0.503 nan 8.230 nan 0.000 0.421 36 D N 1.480 121.872 120.400 -0.013 0.000 2.736 36 D HA 0.340 4.980 4.640 -0.001 0.000 0.243 36 D C -0.636 175.658 176.300 -0.011 0.000 1.304 36 D CA -0.285 53.711 54.000 -0.007 0.000 0.934 36 D CB 1.839 42.637 40.800 -0.003 0.000 1.382 36 D HN 0.386 nan 8.370 nan 0.000 0.571 37 L N 3.174 124.392 121.223 -0.007 0.000 2.965 37 L HA 0.178 4.518 4.340 -0.001 0.000 0.254 37 L C 1.714 178.597 176.870 0.020 0.000 1.220 37 L CA 0.111 54.944 54.840 -0.011 0.000 1.023 37 L CB 0.394 42.439 42.059 -0.024 0.000 1.355 37 L HN 0.450 nan 8.230 nan 0.000 0.545 38 T N -4.104 110.469 114.554 0.033 0.000 3.022 38 T HA 0.124 4.473 4.350 -0.001 0.000 0.250 38 T C 0.986 175.742 174.700 0.094 0.000 1.060 38 T CA -0.228 61.907 62.100 0.058 0.000 1.013 38 T CB 0.070 68.961 68.868 0.037 0.000 0.982 38 T HN 0.143 nan 8.240 nan 0.000 0.508 39 R N 1.497 122.046 120.500 0.081 0.000 2.230 39 R HA 0.515 4.854 4.340 -0.001 0.000 0.337 39 R C 0.684 177.066 176.300 0.137 0.000 1.063 39 R CA -0.416 55.739 56.100 0.093 0.000 0.935 39 R CB 0.823 31.155 30.300 0.053 0.000 1.121 39 R HN 0.313 nan 8.270 nan 0.000 0.486 40 G N 4.069 113.007 108.800 0.231 0.000 3.455 40 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.250 40 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.250 40 G C -0.091 174.921 174.900 0.186 0.000 1.071 40 G CA -0.194 45.079 45.100 0.288 0.000 1.812 40 G HN 0.510 nan 8.290 nan 0.000 0.643 41 K N -0.660 119.840 120.400 0.167 0.000 2.443 41 K HA 0.678 4.997 4.320 -0.001 0.000 0.251 41 K C -3.338 173.392 176.600 0.217 0.000 0.972 41 K CA -2.321 54.045 56.287 0.131 0.000 0.833 41 K CB 2.373 34.919 32.500 0.077 0.000 1.317 41 K HN -0.200 nan 8.250 nan 0.000 0.441 42 P HA -0.024 nan 4.420 nan 0.000 0.272 42 P C -0.433 176.930 177.300 0.105 0.000 1.223 42 P CA -0.263 62.970 63.100 0.221 0.000 0.784 42 P CB 0.805 32.620 31.700 0.192 0.000 0.923 43 S N 0.296 116.037 115.700 0.068 0.000 2.624 43 S HA 0.137 4.607 4.470 -0.001 0.000 0.263 43 S C 1.267 175.852 174.600 -0.025 0.000 1.287 43 S CA -0.138 58.068 58.200 0.010 0.000 0.990 43 S CB 0.152 63.344 63.200 -0.012 0.000 0.950 43 S HN 0.311 nan 8.310 nan 0.000 0.561 44 S N 0.361 116.037 115.700 -0.039 0.000 2.399 44 S HA -0.135 4.334 4.470 -0.001 0.000 0.231 44 S C 1.768 176.292 174.600 -0.126 0.000 1.022 44 S CA 1.311 59.474 58.200 -0.061 0.000 0.983 44 S CB -0.645 62.529 63.200 -0.043 0.000 0.803 44 S HN 0.889 nan 8.310 nan 0.000 0.480 45 E N 1.318 121.431 120.200 -0.145 0.000 2.070 45 E HA -0.267 4.083 4.350 -0.001 0.000 0.197 45 E C 2.044 178.278 176.600 -0.609 0.000 1.004 45 E CA 1.388 57.639 56.400 -0.248 0.000 0.805 45 E CB -0.138 29.477 29.700 -0.141 0.000 0.744 45 E HN 0.577 nan 8.360 nan 0.000 0.451 46 Q N 0.024 119.536 119.800 -0.479 0.000 2.079 46 Q HA -0.107 4.232 4.340 -0.001 0.000 0.200 46 Q C 2.465 178.221 176.000 -0.407 0.000 0.974 46 Q CA 1.299 56.733 55.803 -0.615 0.000 0.840 46 Q CB -0.032 28.762 28.738 0.092 0.000 0.898 46 Q HN 0.378 nan 8.270 nan 0.000 0.430 47 L N 0.494 121.617 121.223 -0.167 0.000 2.201 47 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 47 L C 1.762 178.575 176.870 -0.094 0.000 1.105 47 L CA 0.715 55.521 54.840 -0.056 0.000 0.775 47 L CB -0.210 41.834 42.059 -0.025 0.000 0.913 47 L HN 0.174 nan 8.230 nan 0.000 0.440 48 D N -0.481 119.806 120.400 -0.188 0.000 2.348 48 D HA -0.131 4.509 4.640 -0.001 0.000 0.216 48 D C 1.929 178.242 176.300 0.023 0.000 0.970 48 D CA 0.662 54.606 54.000 -0.093 0.000 0.889 48 D CB 0.119 40.866 40.800 -0.088 0.000 0.912 48 D HN 0.098 nan 8.370 nan 0.000 0.524 49 F N 0.979 120.952 119.950 0.039 0.000 2.161 49 F HA -0.030 4.497 4.527 -0.001 0.000 0.300 49 F C 2.312 178.177 175.800 0.107 0.000 1.089 49 F CA 0.799 58.831 58.000 0.055 0.000 1.282 49 F CB -1.107 37.897 39.000 0.007 0.000 1.010 49 F HN -0.021 nan 8.300 nan 0.000 0.485 50 A N -0.809 122.120 122.820 0.182 0.000 2.411 50 A HA 0.079 4.399 4.320 -0.001 0.000 0.251 50 A C 1.566 179.065 177.584 -0.142 0.000 1.317 50 A CA 0.303 52.268 52.037 -0.121 0.000 0.904 50 A CB -0.865 17.964 19.000 -0.284 0.000 0.993 50 A HN 0.205 nan 8.150 nan 0.000 0.504 51 D N 0.803 121.198 120.400 -0.010 0.000 2.133 51 D HA -0.193 4.446 4.640 -0.001 0.000 0.195 51 D C 1.729 178.005 176.300 -0.039 0.000 0.997 51 D CA 1.545 55.532 54.000 -0.021 0.000 0.840 51 D CB 0.135 40.947 40.800 0.020 0.000 0.947 51 D HN 0.481 nan 8.370 nan 0.000 0.452 52 E N -0.321 119.880 120.200 0.002 0.000 2.204 52 E HA -0.161 4.188 4.350 -0.001 0.000 0.195 52 E C 2.146 178.706 176.600 -0.067 0.000 0.990 52 E CA 0.234 56.642 56.400 0.013 0.000 0.821 52 E CB -0.259 29.506 29.700 0.107 0.000 0.750 52 E HN 0.318 nan 8.360 nan 0.000 0.477 53 L N 0.914 121.994 121.223 -0.238 0.000 2.191 53 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 53 L C 2.087 178.843 176.870 -0.189 0.000 1.103 53 L CA 1.155 55.792 54.840 -0.338 0.000 0.769 53 L CB -0.342 41.296 42.059 -0.701 0.000 0.908 53 L HN 0.063 nan 8.230 nan 0.000 0.438 54 L N -0.728 120.416 121.223 -0.133 0.000 2.450 54 L HA -0.084 4.256 4.340 -0.001 0.000 0.224 54 L C 1.942 178.785 176.870 -0.045 0.000 1.149 54 L CA 0.818 55.613 54.840 -0.076 0.000 0.816 54 L CB -0.659 41.367 42.059 -0.056 0.000 0.932 54 L HN 0.391 nan 8.230 nan 0.000 0.449 55 A N -0.875 121.922 122.820 -0.039 0.000 2.503 55 A HA 0.420 4.740 4.320 -0.001 0.000 0.263 55 A C 0.501 178.082 177.584 -0.006 0.000 1.258 55 A CA -0.284 51.744 52.037 -0.014 0.000 0.936 55 A CB 0.259 19.256 19.000 -0.003 0.000 1.070 55 A HN 0.175 nan 8.150 nan 0.000 0.522 56 L N 0.117 121.328 121.223 -0.020 0.000 2.334 56 L HA 0.388 4.727 4.340 -0.001 0.000 0.272 56 L C -1.321 175.557 176.870 0.014 0.000 1.020 56 L CA -2.036 52.804 54.840 -0.001 0.000 0.812 56 L CB 1.978 44.028 42.059 -0.014 0.000 1.264 56 L HN 0.026 nan 8.230 nan 0.000 0.439 57 P HA 0.080 nan 4.420 nan 0.000 0.241 57 P C 0.410 177.740 177.300 0.049 0.000 1.191 57 P CA 0.561 63.693 63.100 0.053 0.000 0.771 57 P CB 0.519 32.266 31.700 0.078 0.000 0.929 58 G N 0.598 109.428 108.800 0.049 0.000 2.663 58 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.686 58 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.686 58 G C -0.966 173.976 174.900 0.069 0.000 1.246 58 G CA -0.963 44.164 45.100 0.046 0.000 0.795 58 G HN 0.160 nan 8.290 nan 0.000 0.627 59 K N 0.442 120.879 120.400 0.062 0.000 2.524 59 K HA 0.352 4.672 4.320 -0.001 0.000 0.279 59 K C 1.568 178.227 176.600 0.098 0.000 0.993 59 K CA 1.495 57.832 56.287 0.083 0.000 1.030 59 K CB 0.345 32.879 32.500 0.057 0.000 0.891 59 K HN 2.282 nan 8.250 nan 0.000 0.488 60 G N 2.229 111.138 108.800 0.182 0.000 2.184 60 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.264 60 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.264 60 G C -0.303 174.535 174.900 -0.103 0.000 0.975 60 G CA 0.393 45.573 45.100 0.134 0.000 0.642 60 G HN 0.694 nan 8.290 nan 0.000 0.536 61 D N -0.095 120.307 120.400 0.003 0.000 2.438 61 D HA 0.583 5.222 4.640 -0.001 0.000 0.257 61 D C 0.502 176.811 176.300 0.014 0.000 1.148 61 D CA -0.981 52.955 54.000 -0.107 0.000 0.902 61 D CB -0.280 40.507 40.800 -0.021 0.000 1.062 61 D HN 0.378 nan 8.370 nan 0.000 0.518 62 F N 0.765 120.729 119.950 0.024 0.000 2.901 62 F HA 0.448 4.975 4.527 -0.001 0.000 0.329 62 F C -0.238 175.579 175.800 0.028 0.000 1.185 62 F CA -0.828 57.186 58.000 0.024 0.000 1.114 62 F CB -0.005 39.004 39.000 0.015 0.000 1.199 62 F HN -0.172 nan 8.300 nan 0.000 0.513 63 K N 2.303 122.688 120.400 -0.024 0.000 2.235 63 K HA 0.738 5.057 4.320 -0.001 0.000 0.266 63 K C 0.231 176.859 176.600 0.047 0.000 0.980 63 K CA -0.248 56.058 56.287 0.031 0.000 0.849 63 K CB 2.047 34.515 32.500 -0.053 0.000 1.098 63 K HN 0.265 nan 8.250 nan 0.000 0.445 64 A N 1.814 124.681 122.820 0.078 0.000 2.346 64 A HA 0.386 4.705 4.320 -0.001 0.000 0.255 64 A C 1.297 178.916 177.584 0.059 0.000 1.113 64 A CA 0.618 52.701 52.037 0.077 0.000 0.798 64 A CB 0.071 19.124 19.000 0.088 0.000 1.073 64 A HN 0.782 nan 8.150 nan 0.000 0.502 65 A N -0.271 122.587 122.820 0.063 0.000 2.067 65 A HA -0.048 4.271 4.320 -0.001 0.000 0.219 65 A C 1.241 178.853 177.584 0.046 0.000 1.158 65 A CA 1.815 53.883 52.037 0.052 0.000 0.661 65 A CB -0.545 18.490 19.000 0.059 0.000 0.801 65 A HN 0.849 nan 8.150 nan 0.000 0.452 66 D N -2.482 117.949 120.400 0.052 0.000 2.328 66 D HA 0.297 4.936 4.640 -0.001 0.000 0.221 66 D C 1.111 177.438 176.300 0.045 0.000 1.072 66 D CA 0.770 54.798 54.000 0.047 0.000 0.850 66 D CB -0.445 40.386 40.800 0.051 0.000 0.922 66 D HN 0.668 nan 8.370 nan 0.000 0.516 67 G N -0.345 108.483 108.800 0.046 0.000 2.175 67 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.244 67 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 67 G C 0.433 175.374 174.900 0.068 0.000 0.982 67 G CA 0.201 45.329 45.100 0.048 0.000 0.641 67 G HN 0.433 nan 8.290 nan 0.000 0.527 68 T N 1.727 116.325 114.554 0.074 0.000 2.902 68 T HA 0.348 4.698 4.350 -0.001 0.000 0.301 68 T C 0.135 174.905 174.700 0.117 0.000 1.012 68 T CA 0.621 62.772 62.100 0.086 0.000 1.151 68 T CB 1.224 70.141 68.868 0.082 0.000 0.946 68 T HN 0.302 nan 8.240 nan 0.000 0.542 69 D N 3.183 123.660 120.400 0.129 0.000 2.344 69 D HA 0.048 4.688 4.640 -0.001 0.000 0.253 69 D C 1.421 177.795 176.300 0.124 0.000 1.255 69 D CA -0.655 53.452 54.000 0.178 0.000 0.894 69 D CB 0.679 41.560 40.800 0.135 0.000 1.067 69 D HN 0.337 nan 8.370 nan 0.000 0.492 70 V N 2.779 122.785 119.914 0.153 0.000 3.078 70 V HA -0.088 4.031 4.120 -0.001 0.000 0.265 70 V C 1.745 177.867 176.094 0.047 0.000 1.122 70 V CA 0.979 63.342 62.300 0.104 0.000 1.141 70 V CB -0.593 31.303 31.823 0.121 0.000 0.735 70 V HN 0.380 nan 8.190 nan 0.000 0.498 71 R N 0.602 121.099 120.500 -0.004 0.000 2.275 71 R HA 0.199 4.538 4.340 -0.001 0.000 0.199 71 R C 0.782 177.011 176.300 -0.119 0.000 0.989 71 R CA 0.258 56.302 56.100 -0.093 0.000 1.016 71 R CB -0.166 30.001 30.300 -0.222 0.000 0.918 71 R HN 0.530 nan 8.270 nan 0.000 0.473 72 N N -0.550 118.106 118.700 -0.074 0.000 2.457 72 N HA 0.132 4.871 4.740 -0.001 0.000 0.290 72 N C -1.053 174.466 175.510 0.014 0.000 1.232 72 N CA -0.717 52.279 53.050 -0.090 0.000 0.852 72 N CB 0.737 39.194 38.487 -0.049 0.000 1.313 72 N HN -0.218 nan 8.380 nan 0.000 0.522 73 Y N 0.387 120.683 120.300 -0.007 0.000 2.480 73 Y HA 0.398 4.947 4.550 -0.001 0.000 0.338 73 Y C 1.423 177.325 175.900 0.004 0.000 1.220 73 Y CA 0.594 58.692 58.100 -0.003 0.000 1.430 73 Y CB 0.088 38.544 38.460 -0.008 0.000 1.311 73 Y HN 0.651 nan 8.280 nan 0.000 0.575 74 G N -0.259 108.654 108.800 0.188 0.000 2.484 74 G HA2 0.498 4.457 3.960 -0.001 0.000 0.685 74 G HA3 0.498 4.457 3.960 -0.001 0.000 0.685 74 G C -0.494 174.449 174.900 0.071 0.000 1.294 74 G CA -0.227 44.924 45.100 0.085 0.000 0.879 74 G HN 1.594 nan 8.290 nan 0.000 0.646 75 G N -1.114 107.714 108.800 0.046 0.000 3.383 75 G HA2 0.194 4.153 3.960 -0.001 0.000 0.685 75 G HA3 0.194 4.153 3.960 -0.001 0.000 0.685 75 G C 0.574 175.505 174.900 0.052 0.000 1.104 75 G CA 0.179 45.309 45.100 0.051 0.000 0.957 75 G HN 1.513 nan 8.290 nan 0.000 0.461 76 L N 0.830 122.081 121.223 0.046 0.000 2.446 76 L HA 0.161 4.500 4.340 -0.001 0.000 0.219 76 L C 1.721 178.657 176.870 0.109 0.000 1.116 76 L CA 0.550 55.425 54.840 0.058 0.000 0.844 76 L CB 0.033 42.106 42.059 0.024 0.000 0.970 76 L HN 0.475 nan 8.230 nan 0.000 0.457 77 D N 0.184 120.647 120.400 0.105 0.000 2.354 77 D HA 0.192 4.831 4.640 -0.001 0.000 0.209 77 D C 1.085 177.456 176.300 0.118 0.000 1.015 77 D CA 0.847 54.924 54.000 0.128 0.000 0.867 77 D CB 0.496 41.359 40.800 0.106 0.000 0.933 77 D HN 0.228 nan 8.370 nan 0.000 0.520 78 G N 1.354 110.210 108.800 0.095 0.000 2.712 78 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.686 78 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.686 78 G C 0.022 174.978 174.900 0.093 0.000 1.321 78 G CA -0.381 44.766 45.100 0.079 0.000 0.813 78 G HN 0.324 nan 8.290 nan 0.000 0.599 79 I N -0.327 120.300 120.570 0.095 0.000 2.720 79 I HA 0.518 4.688 4.170 -0.001 0.000 0.287 79 I C 1.920 178.112 176.117 0.125 0.000 1.090 79 I CA -0.545 60.817 61.300 0.105 0.000 1.384 79 I CB 1.033 39.096 38.000 0.105 0.000 1.420 79 I HN 1.086 nan 8.210 nan 0.000 0.575 80 V N 0.574 120.555 119.914 0.112 0.000 2.392 80 V HA -0.238 3.882 4.120 -0.001 0.000 0.249 80 V C 1.614 177.790 176.094 0.137 0.000 1.059 80 V CA 2.120 64.488 62.300 0.114 0.000 1.051 80 V CB -1.369 30.507 31.823 0.089 0.000 0.658 80 V HN 0.923 nan 8.190 nan 0.000 0.455 81 D N 0.641 121.125 120.400 0.141 0.000 2.104 81 D HA -0.141 4.499 4.640 -0.001 0.000 0.194 81 D C 1.887 178.321 176.300 0.223 0.000 0.994 81 D CA 1.872 55.968 54.000 0.161 0.000 0.830 81 D CB -0.320 40.574 40.800 0.156 0.000 0.959 81 D HN 0.524 nan 8.370 nan 0.000 0.452 82 I N 0.259 120.984 120.570 0.259 0.000 2.500 82 I HA -0.049 4.120 4.170 -0.001 0.000 0.252 82 I C 1.856 178.227 176.117 0.424 0.000 1.142 82 I CA 0.923 62.446 61.300 0.372 0.000 1.451 82 I CB 0.007 38.211 38.000 0.340 0.000 1.093 82 I HN -0.154 nan 8.210 nan 0.000 0.430 83 R N -0.337 120.359 120.500 0.327 0.000 2.081 83 R HA -0.217 4.122 4.340 -0.001 0.000 0.235 83 R C 2.225 178.662 176.300 0.228 0.000 1.131 83 R CA 1.582 57.864 56.100 0.304 0.000 0.960 83 R CB -0.444 29.986 30.300 0.218 0.000 0.856 83 R HN 0.335 nan 8.270 nan 0.000 0.436 84 Q N 1.009 120.918 119.800 0.181 0.000 2.119 84 Q HA -0.050 4.289 4.340 -0.001 0.000 0.201 84 Q C 1.828 177.889 176.000 0.103 0.000 0.972 84 Q CA 1.409 57.283 55.803 0.119 0.000 0.847 84 Q CB -0.062 28.734 28.738 0.096 0.000 0.903 84 Q HN 0.336 nan 8.270 nan 0.000 0.433 85 I N -1.047 119.625 120.570 0.169 0.000 2.179 85 I HA -0.287 3.883 4.170 -0.001 0.000 0.242 85 I C 2.048 178.155 176.117 -0.017 0.000 1.088 85 I CA 1.189 62.556 61.300 0.111 0.000 1.357 85 I CB -0.443 37.710 38.000 0.255 0.000 1.051 85 I HN 0.404 nan 8.210 nan 0.000 0.409 86 W N 0.999 122.206 121.300 -0.155 0.000 2.388 86 W HA -0.159 4.500 4.660 -0.001 0.000 0.294 86 W C 2.715 179.108 176.519 -0.211 0.000 1.212 86 W CA 1.157 58.306 57.345 -0.326 0.000 1.271 86 W CB -0.081 28.896 29.460 -0.804 0.000 1.126 86 W HN 0.179 nan 8.180 nan 0.000 0.535 87 A N 0.585 123.412 122.820 0.011 0.000 1.883 87 A HA -0.240 4.080 4.320 -0.001 0.000 0.217 87 A C 1.629 179.159 177.584 -0.090 0.000 1.186 87 A CA 2.190 54.213 52.037 -0.023 0.000 0.624 87 A CB -0.939 18.073 19.000 0.020 0.000 0.822 87 A HN 0.121 nan 8.150 nan 0.000 0.444 88 D N -0.513 119.823 120.400 -0.106 0.000 2.117 88 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 88 D C 1.856 178.023 176.300 -0.221 0.000 0.982 88 D CA 1.216 55.135 54.000 -0.136 0.000 0.828 88 D CB -0.462 40.267 40.800 -0.118 0.000 0.967 88 D HN 0.346 nan 8.370 nan 0.000 0.464 89 L N 0.432 121.441 121.223 -0.356 0.000 2.017 89 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 89 L C 2.012 178.669 176.870 -0.356 0.000 1.073 89 L CA 1.518 56.067 54.840 -0.486 0.000 0.745 89 L CB -0.291 41.229 42.059 -0.899 0.000 0.894 89 L HN 0.003 nan 8.230 nan 0.000 0.432 90 L N -0.791 120.254 121.223 -0.296 0.000 2.509 90 L HA 0.249 4.588 4.340 -0.001 0.000 0.222 90 L C 1.350 178.159 176.870 -0.103 0.000 1.123 90 L CA 0.463 55.205 54.840 -0.164 0.000 0.856 90 L CB -0.695 41.303 42.059 -0.102 0.000 0.985 90 L HN 0.517 nan 8.230 nan 0.000 0.456 91 G N 1.522 110.255 108.800 -0.110 0.000 2.225 91 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.264 91 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.264 91 G C 0.030 174.896 174.900 -0.056 0.000 1.060 91 G CA 0.342 45.395 45.100 -0.077 0.000 0.833 91 G HN 0.292 nan 8.290 nan 0.000 0.498 92 V N -3.652 116.231 119.914 -0.050 0.000 2.960 92 V HA 0.961 5.080 4.120 -0.001 0.000 0.315 92 V C -2.272 173.808 176.094 -0.024 0.000 1.087 92 V CA -3.008 59.270 62.300 -0.036 0.000 0.982 92 V CB 2.097 33.903 31.823 -0.030 0.000 1.039 92 V HN 0.044 nan 8.190 nan 0.000 0.437 93 P HA 0.158 nan 4.420 nan 0.000 0.268 93 P C 0.796 178.102 177.300 0.009 0.000 1.205 93 P CA 0.105 63.202 63.100 -0.006 0.000 0.771 93 P CB 1.194 32.891 31.700 -0.006 0.000 0.858 94 V N 3.530 123.456 119.914 0.020 0.000 2.568 94 V HA -0.252 3.867 4.120 -0.001 0.000 0.253 94 V C 1.987 178.108 176.094 0.046 0.000 1.072 94 V CA 2.301 64.626 62.300 0.043 0.000 1.084 94 V CB -1.060 30.794 31.823 0.051 0.000 0.676 94 V HN 0.709 nan 8.190 nan 0.000 0.469 95 E N -1.155 119.064 120.200 0.031 0.000 2.204 95 E HA -0.319 4.031 4.350 -0.001 0.000 0.195 95 E C 1.953 178.564 176.600 0.019 0.000 0.990 95 E CA 1.554 57.972 56.400 0.029 0.000 0.821 95 E CB -0.421 29.292 29.700 0.021 0.000 0.750 95 E HN 0.717 nan 8.360 nan 0.000 0.477 96 Q N 0.676 120.481 119.800 0.009 0.000 2.291 96 Q HA 0.000 4.340 4.340 -0.001 0.000 0.205 96 Q C 0.209 176.201 176.000 -0.013 0.000 0.970 96 Q CA 0.694 56.488 55.803 -0.015 0.000 0.876 96 Q CB 0.431 29.158 28.738 -0.018 0.000 0.935 96 Q HN 0.147 nan 8.270 nan 0.000 0.455 97 V N 1.929 121.869 119.914 0.043 0.000 2.407 97 V HA 0.253 4.373 4.120 -0.001 0.000 0.278 97 V C -0.176 175.994 176.094 0.126 0.000 1.037 97 V CA -0.246 62.118 62.300 0.107 0.000 0.900 97 V CB 1.178 33.102 31.823 0.167 0.000 0.983 97 V HN 0.136 nan 8.190 nan 0.000 0.459 98 L N 4.268 125.571 121.223 0.133 0.000 2.325 98 L HA 0.863 5.202 4.340 -0.001 0.000 0.278 98 L C 0.217 177.203 176.870 0.193 0.000 1.023 98 L CA -0.520 54.412 54.840 0.155 0.000 0.811 98 L CB 1.797 43.934 42.059 0.130 0.000 1.249 98 L HN 0.711 nan 8.230 nan 0.000 0.431 99 A N 1.664 124.551 122.820 0.112 0.000 2.331 99 A HA 0.836 5.155 4.320 -0.001 0.000 0.320 99 A C 0.021 177.544 177.584 -0.101 0.000 1.138 99 A CA -0.117 51.851 52.037 -0.115 0.000 0.790 99 A CB 1.440 20.370 19.000 -0.117 0.000 1.206 99 A HN 0.800 nan 8.150 nan 0.000 0.470 100 G N 0.455 109.135 108.800 -0.200 0.000 3.039 100 G HA2 0.536 4.495 3.960 -0.001 0.000 0.159 100 G HA3 0.536 4.495 3.960 -0.001 0.000 0.159 100 G C -0.554 174.264 174.900 -0.137 0.000 1.284 100 G CA -0.235 44.814 45.100 -0.086 0.000 0.996 100 G HN 0.570 nan 8.290 nan 0.000 0.592 101 D N -0.520 119.825 120.400 -0.091 0.000 2.399 101 D HA 0.464 5.104 4.640 -0.001 0.000 0.288 101 D C 1.276 177.492 176.300 -0.141 0.000 1.197 101 D CA 0.258 54.201 54.000 -0.095 0.000 1.081 101 D CB 0.414 41.188 40.800 -0.043 0.000 1.139 101 D HN 0.342 nan 8.370 nan 0.000 0.554 102 A N -0.579 122.177 122.820 -0.106 0.000 2.462 102 A HA 0.294 4.613 4.320 -0.001 0.000 0.261 102 A C 0.381 177.912 177.584 -0.089 0.000 1.323 102 A CA 0.110 52.082 52.037 -0.109 0.000 0.913 102 A CB -0.147 18.811 19.000 -0.071 0.000 1.028 102 A HN 0.143 nan 8.150 nan 0.000 0.511 103 S N -0.429 115.218 115.700 -0.089 0.000 2.776 103 S HA 0.354 4.824 4.470 -0.001 0.000 0.284 103 S C 0.995 175.549 174.600 -0.076 0.000 1.160 103 S CA 0.185 58.340 58.200 -0.076 0.000 1.051 103 S CB 1.020 64.174 63.200 -0.077 0.000 1.037 103 S HN 0.661 nan 8.310 nan 0.000 0.485 104 S N 5.158 120.824 115.700 -0.058 0.000 2.406 104 S HA -0.017 4.453 4.470 -0.001 0.000 0.228 104 S C 1.801 176.307 174.600 -0.156 0.000 1.020 104 S CA 0.514 58.685 58.200 -0.048 0.000 0.965 104 S CB -0.706 62.528 63.200 0.055 0.000 0.798 104 S HN 0.718 nan 8.310 nan 0.000 0.488 105 L N 2.025 123.184 121.223 -0.106 0.000 2.079 105 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 105 L C 2.578 179.379 176.870 -0.115 0.000 1.081 105 L CA 1.684 56.462 54.840 -0.103 0.000 0.752 105 L CB -0.924 41.099 42.059 -0.060 0.000 0.896 105 L HN 0.478 nan 8.230 nan 0.000 0.433 106 N N -0.215 118.415 118.700 -0.116 0.000 2.104 106 N HA -0.105 4.634 4.740 -0.001 0.000 0.190 106 N C 0.875 176.315 175.510 -0.117 0.000 1.024 106 N CA 0.595 53.580 53.050 -0.108 0.000 0.853 106 N CB -0.048 38.382 38.487 -0.095 0.000 1.008 106 N HN 0.217 nan 8.380 nan 0.000 0.424 110 D N 1.395 121.639 120.400 -0.261 0.000 2.117 110 D HA -0.109 4.531 4.640 -0.001 0.000 0.197 110 D C 2.394 177.970 176.300 -1.207 0.000 0.987 110 D CA 2.471 55.971 54.000 -0.832 0.000 0.829 110 D CB -0.492 39.717 40.800 -0.985 0.000 0.961 110 D HN 0.382 nan 8.370 nan 0.000 0.460 111 V N -0.702 118.715 119.914 -0.829 0.000 2.515 111 V HA -0.140 3.979 4.120 -0.001 0.000 0.250 111 V C 2.338 178.219 176.094 -0.356 0.000 1.058 111 V CA 0.979 62.923 62.300 -0.594 0.000 1.064 111 V CB -0.783 30.448 31.823 -0.987 0.000 0.675 111 V HN 0.087 nan 8.190 nan 0.000 0.461 112 I N 2.277 122.594 120.570 -0.421 0.000 2.202 112 I HA -0.205 3.965 4.170 -0.001 0.000 0.242 112 I C 3.017 178.809 176.117 -0.542 0.000 1.091 112 I CA 1.969 63.064 61.300 -0.343 0.000 1.368 112 I CB -0.513 37.177 38.000 -0.518 0.000 1.058 112 I HN 0.552 nan 8.210 nan 0.000 0.410 113 S N 0.542 115.800 115.700 -0.736 0.000 2.370 113 S HA -0.208 4.261 4.470 -0.001 0.000 0.226 113 S C 1.806 176.448 174.600 0.071 0.000 1.033 113 S CA 0.978 58.931 58.200 -0.410 0.000 1.011 113 S CB -0.661 62.401 63.200 -0.231 0.000 0.852 113 S HN 0.462 nan 8.310 nan 0.000 0.457 114 W N 1.998 123.281 121.300 -0.028 0.000 2.436 114 W HA 0.314 4.975 4.660 0.001 0.000 0.284 114 W C 2.863 179.495 176.519 0.188 0.000 1.225 114 W CA -0.015 57.394 57.345 0.107 0.000 1.271 114 W CB -1.575 27.826 29.460 -0.099 0.000 1.114 114 W HN 0.342 nan 8.180 nan 0.000 0.559 115 S N -0.219 115.610 115.700 0.214 0.000 2.382 115 S HA -0.240 4.230 4.470 -0.001 0.000 0.228 115 S C 1.605 175.917 174.600 -0.480 0.000 1.027 115 S CA 1.475 59.438 58.200 -0.395 0.000 0.991 115 S CB -0.852 61.601 63.200 -1.245 0.000 0.823 115 S HN 0.309 nan 8.310 nan 0.000 0.469 116 Y N 1.926 122.079 120.300 -0.245 0.000 2.114 116 Y HA -0.132 4.417 4.550 -0.001 0.000 0.284 116 Y C 1.930 177.838 175.900 0.014 0.000 1.143 116 Y CA 1.465 59.597 58.100 0.053 0.000 1.135 116 Y CB -0.326 38.229 38.460 0.157 0.000 0.980 116 Y HN 0.162 nan 8.280 nan 0.000 0.499 117 I N -1.377 119.229 120.570 0.061 0.000 2.233 117 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 117 I C 1.310 177.169 176.117 -0.430 0.000 1.093 117 I CA 1.455 62.575 61.300 -0.299 0.000 1.380 117 I CB -0.270 37.318 38.000 -0.686 0.000 1.067 117 I HN 0.128 nan 8.210 nan 0.000 0.413 118 F N 0.264 120.247 119.950 0.055 0.000 2.727 118 F HA 0.435 4.961 4.527 -0.001 0.000 0.302 118 F C 1.223 177.090 175.800 0.112 0.000 1.107 118 F CA 0.168 58.222 58.000 0.090 0.000 1.277 118 F CB -0.265 38.805 39.000 0.117 0.000 1.079 118 F HN 0.064 nan 8.300 nan 0.000 0.594 119 G N 1.660 110.553 108.800 0.155 0.000 2.731 119 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 119 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 119 G C -0.454 174.532 174.900 0.144 0.000 1.395 119 G CA -0.506 44.608 45.100 0.022 0.000 0.870 119 G HN 0.560 nan 8.290 nan 0.000 0.591 120 N N -0.011 118.570 118.700 -0.197 0.000 2.405 120 N HA 0.341 5.080 4.740 -0.001 0.000 0.269 120 N C 1.656 176.881 175.510 -0.475 0.000 1.249 120 N CA 0.007 52.674 53.050 -0.640 0.000 0.974 120 N CB 0.290 38.292 38.487 -0.809 0.000 1.204 120 N HN 0.713 nan 8.380 nan 0.000 0.565 121 N N -1.003 117.252 118.700 -0.742 0.000 2.443 121 N HA -0.166 4.574 4.740 -0.001 0.000 0.184 121 N C -0.479 174.968 175.510 -0.105 0.000 1.037 121 N CA 1.016 53.926 53.050 -0.233 0.000 0.896 121 N CB -0.286 38.144 38.487 -0.094 0.000 0.959 121 N HN 0.574 nan 8.380 nan 0.000 0.442 122 D N 0.083 120.402 120.400 -0.134 0.000 2.395 122 D HA 0.133 4.772 4.640 -0.001 0.000 0.213 122 D C -0.235 176.057 176.300 -0.013 0.000 1.110 122 D CA 0.010 53.974 54.000 -0.060 0.000 0.835 122 D CB 0.451 41.207 40.800 -0.073 0.000 0.965 122 D HN 0.076 nan 8.370 nan 0.000 0.505 123 S N -0.045 115.654 115.700 -0.002 0.000 2.580 123 S HA 0.136 4.606 4.470 -0.001 0.000 0.274 123 S C 1.736 176.373 174.600 0.061 0.000 1.329 123 S CA -0.613 57.625 58.200 0.065 0.000 1.036 123 S CB 2.420 65.662 63.200 0.070 0.000 0.919 123 S HN -0.122 nan 8.310 nan 0.000 0.515 124 V N 1.628 121.585 119.914 0.072 0.000 2.488 124 V HA -0.017 4.103 4.120 -0.001 0.000 0.246 124 V C 0.818 176.953 176.094 0.068 0.000 1.046 124 V CA 1.353 63.688 62.300 0.059 0.000 1.053 124 V CB -0.682 31.170 31.823 0.049 0.000 0.679 124 V HN 0.933 nan 8.190 nan 0.000 0.458 125 Q N -1.100 118.754 119.800 0.090 0.000 2.534 125 Q HA 0.461 4.800 4.340 -0.001 0.000 0.290 125 Q C -3.236 172.827 176.000 0.105 0.000 0.991 125 Q CA -2.041 53.812 55.803 0.084 0.000 0.783 125 Q CB 1.862 30.638 28.738 0.064 0.000 1.470 125 Q HN -0.009 nan 8.270 nan 0.000 0.406 126 P HA -0.011 nan 4.420 nan 0.000 0.269 126 P C -0.074 177.286 177.300 0.100 0.000 1.215 126 P CA -0.199 62.905 63.100 0.006 0.000 0.780 126 P CB 0.232 31.885 31.700 -0.078 0.000 0.898 127 W N 0.874 122.117 121.300 -0.096 0.000 2.465 127 W HA -0.089 4.571 4.660 -0.000 0.000 0.268 127 W C 2.130 178.497 176.519 -0.252 0.000 1.242 127 W CA 1.451 58.733 57.345 -0.104 0.000 1.248 127 W CB -2.264 27.210 29.460 0.023 0.000 1.118 127 W HN 0.389 nan 8.180 nan 0.000 0.587 128 S N 0.257 115.665 115.700 -0.487 0.000 2.442 128 S HA -0.155 4.314 4.470 -0.001 0.000 0.236 128 S C 1.529 176.031 174.600 -0.163 0.000 1.007 128 S CA 1.024 58.795 58.200 -0.715 0.000 0.965 128 S CB -0.403 62.175 63.200 -1.036 0.000 0.773 128 S HN 0.308 nan 8.310 nan 0.000 0.504 129 K N 0.609 120.962 120.400 -0.077 0.000 2.426 129 K HA 0.175 4.495 4.320 -0.001 0.000 0.193 129 K C -0.034 176.577 176.600 0.019 0.000 1.028 129 K CA 0.180 56.460 56.287 -0.011 0.000 1.047 129 K CB 0.149 32.649 32.500 0.000 0.000 0.821 129 K HN 0.433 nan 8.250 nan 0.000 0.513 130 E N 1.038 121.256 120.200 0.030 0.000 2.366 130 E HA -0.024 4.326 4.350 -0.001 0.000 0.266 130 E C 0.865 177.485 176.600 0.033 0.000 1.051 130 E CA 0.087 56.499 56.400 0.020 0.000 0.884 130 E CB 1.247 30.939 29.700 -0.014 0.000 1.006 130 E HN -0.046 nan 8.360 nan 0.000 0.417 131 E N 0.745 120.958 120.200 0.021 0.000 2.150 131 E HA -0.032 4.317 4.350 -0.001 0.000 0.193 131 E C 0.208 176.831 176.600 0.039 0.000 0.985 131 E CA 0.924 57.343 56.400 0.032 0.000 0.814 131 E CB 0.217 29.930 29.700 0.020 0.000 0.752 131 E HN 0.472 nan 8.360 nan 0.000 0.466 132 T N -0.303 114.260 114.554 0.014 0.000 2.993 132 T HA 0.487 4.836 4.350 -0.001 0.000 0.312 132 T C -1.052 173.614 174.700 -0.057 0.000 1.115 132 T CA -0.518 61.588 62.100 0.010 0.000 1.027 132 T CB 2.170 71.040 68.868 0.003 0.000 1.116 132 T HN -0.009 nan 8.240 nan 0.000 0.464 133 V N 3.720 123.584 119.914 -0.083 0.000 2.409 133 V HA 0.505 4.624 4.120 -0.001 0.000 0.291 133 V C -0.134 175.844 176.094 -0.193 0.000 1.020 133 V CA -0.836 61.280 62.300 -0.306 0.000 0.848 133 V CB 1.711 33.113 31.823 -0.703 0.000 0.990 133 V HN 0.702 nan 8.190 nan 0.000 0.430 134 K N 3.763 124.062 120.400 -0.169 0.000 2.156 134 K HA 0.554 4.873 4.320 -0.001 0.000 0.250 134 K C -1.260 175.367 176.600 0.045 0.000 0.955 134 K CA -0.645 55.633 56.287 -0.015 0.000 0.855 134 K CB 2.401 34.889 32.500 -0.020 0.000 1.101 134 K HN 0.682 nan 8.250 nan 0.000 0.434 135 W N 4.382 125.649 121.300 -0.055 0.000 3.042 135 W HA 0.378 5.038 4.660 -0.001 0.000 0.337 135 W C -1.492 175.054 176.519 0.045 0.000 1.086 135 W CA -0.644 56.680 57.345 -0.035 0.000 1.236 135 W CB 0.931 30.446 29.460 0.091 0.000 1.381 135 W HN 0.471 nan 8.180 nan 0.000 0.472 136 I N 5.064 125.565 120.570 -0.115 0.000 2.395 136 I HA 0.189 4.358 4.170 -0.001 0.000 0.289 136 I C -0.174 176.084 176.117 0.235 0.000 1.023 136 I CA -0.082 61.246 61.300 0.046 0.000 1.350 136 I CB 0.960 38.958 38.000 -0.004 0.000 1.409 136 I HN 0.185 nan 8.210 nan 0.000 0.507 137 C N 7.637 127.101 119.300 0.273 0.000 2.437 137 C HA 0.354 4.814 4.460 -0.001 0.000 0.307 137 C C -2.376 172.775 174.990 0.270 0.000 1.093 137 C CA -1.579 57.666 59.018 0.378 0.000 1.463 137 C CB 0.553 28.324 27.740 0.051 0.000 1.926 137 C HN 0.455 nan 8.230 nan 0.000 0.420 138 P HA 0.240 nan 4.420 nan 0.000 0.268 138 P C -0.331 177.126 177.300 0.261 0.000 1.204 138 P CA 0.336 63.594 63.100 0.263 0.000 0.768 138 P CB 0.596 32.456 31.700 0.267 0.000 0.842 139 V N 1.218 121.216 119.914 0.140 0.000 2.962 139 V HA 0.728 4.847 4.120 -0.001 0.000 0.313 139 V C -2.690 173.396 176.094 -0.014 0.000 1.099 139 V CA -3.141 59.148 62.300 -0.019 0.000 0.971 139 V CB 1.499 33.221 31.823 -0.167 0.000 1.028 139 V HN 0.252 nan 8.190 nan 0.000 0.430 140 P HA 0.496 nan 4.420 nan 0.000 0.268 140 P C 0.160 177.390 177.300 -0.116 0.000 1.205 140 P CA 0.664 63.550 63.100 -0.357 0.000 0.771 140 P CB 0.869 32.435 31.700 -0.223 0.000 0.858 141 G N 0.674 109.442 108.800 -0.053 0.000 3.166 141 G HA2 0.393 4.352 3.960 -0.001 0.000 0.267 141 G HA3 0.393 4.352 3.960 -0.001 0.000 0.267 141 G C -1.875 172.854 174.900 -0.285 0.000 1.256 141 G CA -0.312 44.762 45.100 -0.044 0.000 0.859 141 G HN 0.370 nan 8.290 nan 0.000 0.590 142 Y N 2.025 121.847 120.300 -0.796 0.000 2.367 142 Y HA 0.277 4.826 4.550 -0.001 0.000 0.342 142 Y C 1.566 176.861 175.900 -1.008 0.000 0.979 142 Y CA -1.550 56.040 58.100 -0.849 0.000 1.161 142 Y CB 1.079 38.953 38.460 -0.976 0.000 1.155 142 Y HN 0.619 nan 8.280 nan 0.000 0.503 143 D N 4.095 124.111 120.400 -0.640 0.000 2.158 143 D HA -0.236 4.403 4.640 -0.001 0.000 0.197 143 D C 1.397 177.263 176.300 -0.724 0.000 0.995 143 D CA 1.539 55.225 54.000 -0.523 0.000 0.846 143 D CB -0.090 40.558 40.800 -0.254 0.000 0.941 143 D HN 0.667 nan 8.370 nan 0.000 0.456 144 R N -0.691 119.044 120.500 -1.275 0.000 2.148 144 R HA -0.001 4.338 4.340 -0.001 0.000 0.223 144 R C 2.467 178.281 176.300 -0.811 0.000 1.088 144 R CA 0.940 56.441 56.100 -0.999 0.000 0.985 144 R CB -0.422 29.242 30.300 -1.059 0.000 0.880 144 R HN 0.524 nan 8.270 nan 0.000 0.451 145 H N -0.493 117.854 119.070 -1.204 0.000 2.293 145 H HA -0.125 4.430 4.556 -0.001 0.000 0.300 145 H C 1.695 176.535 175.328 -0.812 0.000 1.082 145 H CA 1.294 56.442 56.048 -1.500 0.000 1.308 145 H CB -0.013 28.483 29.762 -2.111 0.000 1.375 145 H HN 0.099 nan 8.280 nan 0.000 0.495 146 F N 0.742 120.467 119.950 -0.375 0.000 2.216 146 F HA -0.159 4.367 4.527 -0.001 0.000 0.300 146 F C 2.692 178.460 175.800 -0.054 0.000 1.085 146 F CA 0.712 58.660 58.000 -0.087 0.000 1.326 146 F CB -0.930 38.047 39.000 -0.039 0.000 1.027 146 F HN 0.023 nan 8.300 nan 0.000 0.497 147 S N 0.348 116.054 115.700 0.010 0.000 2.399 147 S HA -0.111 4.358 4.470 -0.001 0.000 0.231 147 S C 2.209 176.821 174.600 0.021 0.000 1.022 147 S CA 0.882 59.075 58.200 -0.012 0.000 0.983 147 S CB -0.422 62.721 63.200 -0.095 0.000 0.803 147 S HN 0.293 nan 8.310 nan 0.000 0.480 148 I N 1.699 122.302 120.570 0.055 0.000 2.163 148 I HA -0.188 3.981 4.170 -0.001 0.000 0.240 148 I C 2.783 178.944 176.117 0.073 0.000 1.081 148 I CA 1.609 63.000 61.300 0.153 0.000 1.353 148 I CB -0.888 37.262 38.000 0.250 0.000 1.054 148 I HN 0.393 nan 8.210 nan 0.000 0.407 149 T N -1.881 112.709 114.554 0.061 0.000 2.915 149 T HA -0.188 4.161 4.350 -0.001 0.000 0.269 149 T C 1.659 176.286 174.700 -0.122 0.000 1.071 149 T CA 1.179 63.156 62.100 -0.205 0.000 1.132 149 T CB -0.370 68.433 68.868 -0.108 0.000 0.878 149 T HN 0.425 nan 8.240 nan 0.000 0.479 150 E N 1.113 121.322 120.200 0.015 0.000 2.051 150 E HA -0.226 4.124 4.350 -0.001 0.000 0.192 150 E C 2.477 179.039 176.600 -0.064 0.000 0.991 150 E CA 0.928 57.333 56.400 0.008 0.000 0.799 150 E CB -0.089 29.632 29.700 0.036 0.000 0.748 150 E HN 0.297 nan 8.360 nan 0.000 0.449 151 R N 0.041 120.482 120.500 -0.098 0.000 2.096 151 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 151 R C 1.723 177.791 176.300 -0.387 0.000 1.127 151 R CA 1.498 57.476 56.100 -0.204 0.000 0.968 151 R CB -0.750 29.441 30.300 -0.182 0.000 0.861 151 R HN 0.223 nan 8.270 nan 0.000 0.440 152 F N -0.353 119.342 119.950 -0.426 0.000 2.811 152 F HA 0.232 4.759 4.527 -0.001 0.000 0.301 152 F C 1.563 177.165 175.800 -0.331 0.000 1.151 152 F CA 0.988 58.628 58.000 -0.599 0.000 1.412 152 F CB 0.191 38.502 39.000 -1.148 0.000 1.113 152 F HN 0.344 nan 8.300 nan 0.000 0.579 153 G N -0.167 108.600 108.800 -0.055 0.000 2.147 153 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.244 153 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.244 153 G C 0.126 175.230 174.900 0.339 0.000 1.005 153 G CA -0.512 44.663 45.100 0.124 0.000 0.713 153 G HN 0.080 nan 8.290 nan 0.000 0.515 154 F N 1.313 121.331 119.950 0.112 0.000 2.429 154 F HA 0.467 4.993 4.527 -0.001 0.000 0.348 154 F C 1.159 177.021 175.800 0.103 0.000 1.109 154 F CA -1.370 56.696 58.000 0.109 0.000 1.232 154 F CB 0.555 39.605 39.000 0.084 0.000 1.157 154 F HN 0.234 nan 8.300 nan 0.000 0.564 158 S N 5.649 121.382 115.700 0.054 0.000 2.586 158 S HA 0.883 5.353 4.470 -0.001 0.000 0.274 158 S C -0.127 174.522 174.600 0.082 0.000 1.281 158 S CA -0.413 57.824 58.200 0.063 0.000 1.035 158 S CB 2.155 65.394 63.200 0.065 0.000 0.962 158 S HN 0.794 nan 8.310 nan 0.000 0.512 159 V N -1.003 118.972 119.914 0.102 0.000 3.040 159 V HA 0.786 4.906 4.120 -0.001 0.000 0.312 159 V C -3.018 173.150 176.094 0.122 0.000 1.115 159 V CA -2.844 59.517 62.300 0.102 0.000 0.998 159 V CB 1.018 32.899 31.823 0.096 0.000 1.042 159 V HN 0.721 nan 8.190 nan 0.000 0.433 163 E N -0.225 119.490 120.200 -0.807 0.000 2.265 163 E HA -0.178 4.172 4.350 -0.001 0.000 0.196 163 E C 0.063 176.441 176.600 -0.369 0.000 0.996 163 E CA 1.729 57.473 56.400 -1.093 0.000 0.832 163 E CB -0.222 29.004 29.700 -0.791 0.000 0.756 163 E HN 0.547 nan 8.360 nan 0.000 0.491 164 D N 0.062 120.350 120.400 -0.186 0.000 2.363 164 D HA 0.247 4.886 4.640 -0.001 0.000 0.214 164 D C 0.853 177.163 176.300 0.016 0.000 1.093 164 D CA 0.390 54.356 54.000 -0.056 0.000 0.837 164 D CB 0.694 41.471 40.800 -0.037 0.000 0.948 164 D HN 0.303 nan 8.370 nan 0.000 0.507 165 G N 0.147 108.972 108.800 0.041 0.000 2.343 165 G HA2 0.009 3.968 3.960 -0.001 0.000 0.562 165 G HA3 0.009 3.968 3.960 -0.001 0.000 0.562 165 G C -3.006 171.963 174.900 0.116 0.000 1.269 165 G CA -1.003 44.157 45.100 0.100 0.000 1.011 165 G HN 0.030 nan 8.290 nan 0.000 0.498 166 P HA 0.185 nan 4.420 nan 0.000 0.268 166 P C 0.097 177.459 177.300 0.104 0.000 1.208 166 P CA -0.124 63.060 63.100 0.140 0.000 0.777 166 P CB 0.526 32.323 31.700 0.162 0.000 0.875 170 A N 1.265 124.093 122.820 0.014 0.000 1.873 170 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 170 A C 2.240 179.825 177.584 0.003 0.000 1.186 170 A CA 1.880 53.925 52.037 0.013 0.000 0.616 170 A CB -0.669 18.349 19.000 0.031 0.000 0.823 170 A HN 0.117 nan 8.150 nan 0.000 0.442 171 V N 0.218 120.138 119.914 0.011 0.000 2.295 171 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 171 V C 2.402 178.462 176.094 -0.056 0.000 1.049 171 V CA 2.362 64.659 62.300 -0.005 0.000 1.024 171 V CB -0.912 30.927 31.823 0.027 0.000 0.648 171 V HN 0.643 nan 8.190 nan 0.000 0.447 172 E N -0.349 119.820 120.200 -0.052 0.000 2.153 172 E HA -0.281 4.069 4.350 -0.001 0.000 0.194 172 E C 2.209 178.756 176.600 -0.088 0.000 0.988 172 E CA 1.409 57.759 56.400 -0.083 0.000 0.811 172 E CB -0.070 29.595 29.700 -0.058 0.000 0.746 172 E HN 0.604 nan 8.360 nan 0.000 0.466 173 E N 0.971 121.136 120.200 -0.060 0.000 2.046 173 E HA -0.116 4.233 4.350 -0.001 0.000 0.190 173 E C 1.915 178.474 176.600 -0.069 0.000 0.982 173 E CA 0.830 57.196 56.400 -0.056 0.000 0.800 173 E CB -0.159 29.521 29.700 -0.034 0.000 0.756 173 E HN 0.180 nan 8.360 nan 0.000 0.449 174 L N 0.309 121.494 121.223 -0.063 0.000 2.083 174 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 174 L C 2.428 179.234 176.870 -0.108 0.000 1.083 174 L CA 1.322 56.123 54.840 -0.065 0.000 0.752 174 L CB -0.628 41.407 42.059 -0.040 0.000 0.899 174 L HN 0.225 nan 8.230 nan 0.000 0.433 175 V N -3.564 116.249 119.914 -0.169 0.000 3.305 175 V HA -0.127 3.993 4.120 -0.001 0.000 0.269 175 V C 1.949 177.903 176.094 -0.233 0.000 1.157 175 V CA 1.021 63.154 62.300 -0.277 0.000 1.157 175 V CB -0.869 30.640 31.823 -0.523 0.000 0.772 175 V HN 0.383 nan 8.190 nan 0.000 0.498 176 K N 1.310 121.613 120.400 -0.161 0.000 2.442 176 K HA -0.003 4.317 4.320 -0.001 0.000 0.198 176 K C 0.820 177.356 176.600 -0.107 0.000 1.042 176 K CA 0.536 56.747 56.287 -0.127 0.000 0.958 176 K CB -0.215 32.227 32.500 -0.095 0.000 0.766 176 K HN 0.554 nan 8.250 nan 0.000 0.474 177 N N 1.350 119.987 118.700 -0.104 0.000 2.414 177 N HA 0.058 4.797 4.740 -0.001 0.000 0.256 177 N C -1.995 173.456 175.510 -0.099 0.000 1.029 177 N CA -2.330 50.669 53.050 -0.086 0.000 0.948 177 N CB 1.311 39.756 38.487 -0.070 0.000 1.102 177 N HN -0.170 nan 8.380 nan 0.000 0.496 178 P HA -0.110 nan 4.420 nan 0.000 0.228 178 P C 0.510 177.742 177.300 -0.113 0.000 1.151 178 P CA 1.046 64.088 63.100 -0.096 0.000 0.770 178 P CB 0.453 32.109 31.700 -0.074 0.000 0.786 179 Q N -0.386 119.350 119.800 -0.107 0.000 2.224 179 Q HA -0.014 4.326 4.340 -0.001 0.000 0.203 179 Q C 0.527 176.417 176.000 -0.184 0.000 0.970 179 Q CA 0.512 56.236 55.803 -0.132 0.000 0.865 179 Q CB -0.218 28.467 28.738 -0.089 0.000 0.922 179 Q HN 0.138 nan 8.270 nan 0.000 0.445 180 V N 2.359 122.183 119.914 -0.149 0.000 2.405 180 V HA 0.003 4.122 4.120 -0.001 0.000 0.264 180 V C 0.808 176.797 176.094 -0.176 0.000 1.048 180 V CA 0.284 62.496 62.300 -0.147 0.000 0.966 180 V CB 0.985 32.758 31.823 -0.083 0.000 1.015 180 V HN 0.157 nan 8.190 nan 0.000 0.477 181 K N 3.245 123.393 120.400 -0.420 0.000 2.352 181 K HA 0.359 4.678 4.320 -0.001 0.000 0.194 181 K C 0.721 176.701 176.600 -1.034 0.000 1.038 181 K CA 0.619 56.492 56.287 -0.690 0.000 1.023 181 K CB 1.205 32.904 32.500 -1.335 0.000 0.840 181 K HN 0.829 nan 8.250 nan 0.000 0.519 185 V N 2.905 123.126 119.914 0.511 0.000 2.969 185 V HA 0.715 4.834 4.120 -0.001 0.000 0.304 185 V C -1.797 174.440 176.094 0.239 0.000 1.192 185 V CA -0.822 61.681 62.300 0.339 0.000 0.962 185 V CB 2.339 34.316 31.823 0.257 0.000 1.045 185 V HN 0.316 nan 8.190 nan 0.000 0.428 186 V N 9.006 129.015 119.914 0.157 0.000 2.311 186 V HA 0.433 4.553 4.120 -0.001 0.000 0.275 186 V C -1.568 174.463 176.094 -0.104 0.000 1.022 186 V CA -0.931 61.405 62.300 0.060 0.000 0.830 186 V CB 1.567 33.463 31.823 0.122 0.000 1.012 186 V HN 0.889 nan 8.190 nan 0.000 0.452 187 P HA 0.119 nan 4.420 nan 0.000 0.251 187 P C 0.027 177.146 177.300 -0.302 0.000 1.223 187 P CA 0.372 63.133 63.100 -0.565 0.000 0.796 187 P CB 0.942 31.689 31.700 -1.587 0.000 1.068 188 V N 1.156 120.954 119.914 -0.194 0.000 2.623 188 V HA 0.310 4.430 4.120 -0.001 0.000 0.304 188 V C -0.359 175.695 176.094 -0.067 0.000 1.054 188 V CA -0.694 61.463 62.300 -0.238 0.000 0.882 188 V CB 0.938 32.584 31.823 -0.295 0.000 1.002 188 V HN -0.100 nan 8.190 nan 0.000 0.424 189 F N 1.706 121.702 119.950 0.076 0.000 2.969 189 F HA -0.190 4.336 4.527 -0.001 0.000 0.273 189 F C 1.123 176.910 175.800 -0.021 0.000 0.986 189 F CA 0.971 58.983 58.000 0.021 0.000 0.926 189 F CB -1.786 37.206 39.000 -0.013 0.000 0.887 189 F HN 0.567 nan 8.300 nan 0.000 0.816 190 S N 0.582 116.373 115.700 0.151 0.000 2.558 190 S HA 0.101 4.570 4.470 -0.001 0.000 0.288 190 S C 0.531 175.144 174.600 0.022 0.000 1.318 190 S CA -0.422 57.833 58.200 0.092 0.000 1.056 190 S CB 0.368 63.617 63.200 0.082 0.000 0.853 190 S HN 0.458 nan 8.310 nan 0.000 0.505 191 N N 4.453 123.159 118.700 0.010 0.000 2.401 191 N HA 0.290 5.030 4.740 -0.001 0.000 0.255 191 N C -1.850 173.552 175.510 -0.179 0.000 1.110 191 N CA -2.053 50.942 53.050 -0.092 0.000 0.949 191 N CB 1.272 39.649 38.487 -0.182 0.000 1.110 191 N HN 0.411 nan 8.380 nan 0.000 0.490 192 P HA 0.129 nan 4.420 nan 0.000 0.291 192 P C 0.684 177.922 177.300 -0.103 0.000 1.341 192 P CA 0.166 63.175 63.100 -0.151 0.000 0.999 192 P CB 0.250 31.796 31.700 -0.256 0.000 1.501 193 T N -4.029 110.383 114.554 -0.237 0.000 2.962 193 T HA 0.113 4.462 4.350 -0.001 0.000 0.270 193 T C 1.739 176.123 174.700 -0.527 0.000 1.088 193 T CA 1.337 63.101 62.100 -0.560 0.000 1.127 193 T CB -1.261 66.957 68.868 -1.083 0.000 0.883 193 T HN 0.188 nan 8.240 nan 0.000 0.493 194 G N 0.811 109.510 108.800 -0.168 0.000 2.184 194 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.264 194 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.264 194 G C -0.054 174.994 174.900 0.246 0.000 0.975 194 G CA 0.092 45.226 45.100 0.057 0.000 0.642 194 G HN 0.524 nan 8.290 nan 0.000 0.536 195 F N 1.284 121.305 119.950 0.119 0.000 2.444 195 F HA 0.622 5.148 4.527 -0.001 0.000 0.331 195 F C 1.072 176.897 175.800 0.041 0.000 1.167 195 F CA -0.358 57.692 58.000 0.083 0.000 1.262 195 F CB 0.921 39.960 39.000 0.065 0.000 1.196 195 F HN -0.065 nan 8.300 nan 0.000 0.583 196 T N 1.496 116.168 114.554 0.196 0.000 2.879 196 T HA 0.390 4.740 4.350 -0.001 0.000 0.290 196 T C -0.747 173.970 174.700 0.028 0.000 0.993 196 T CA -0.624 61.496 62.100 0.034 0.000 0.975 196 T CB 1.675 70.509 68.868 -0.056 0.000 0.981 196 T HN 0.266 nan 8.240 nan 0.000 0.439 197 V N 4.753 124.668 119.914 0.002 0.000 2.540 197 V HA 0.194 4.313 4.120 -0.001 0.000 0.297 197 V C 1.377 177.518 176.094 0.079 0.000 1.024 197 V CA -0.075 62.258 62.300 0.056 0.000 1.105 197 V CB 0.377 32.242 31.823 0.070 0.000 0.938 197 V HN 1.098 nan 8.190 nan 0.000 0.482 198 T N 0.991 115.589 114.554 0.074 0.000 2.816 198 T HA 0.140 4.490 4.350 -0.001 0.000 0.282 198 T C 1.174 175.925 174.700 0.084 0.000 0.993 198 T CA 0.230 62.366 62.100 0.061 0.000 0.994 198 T CB 1.419 70.309 68.868 0.036 0.000 1.025 198 T HN 0.588 nan 8.240 nan 0.000 0.529 199 E N 0.256 120.491 120.200 0.059 0.000 2.085 199 E HA -0.220 4.130 4.350 -0.001 0.000 0.194 199 E C 1.731 178.358 176.600 0.044 0.000 0.994 199 E CA 2.030 58.459 56.400 0.047 0.000 0.801 199 E CB -0.937 28.778 29.700 0.025 0.000 0.743 199 E HN 0.942 nan 8.360 nan 0.000 0.453 200 D N -0.669 119.754 120.400 0.039 0.000 2.117 200 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 200 D C 1.913 178.245 176.300 0.053 0.000 0.987 200 D CA 1.757 55.778 54.000 0.035 0.000 0.829 200 D CB -0.316 40.498 40.800 0.025 0.000 0.961 200 D HN 0.319 nan 8.370 nan 0.000 0.460 201 V N 0.653 120.610 119.914 0.073 0.000 2.358 201 V HA -0.157 3.962 4.120 -0.001 0.000 0.246 201 V C 2.617 178.798 176.094 0.144 0.000 1.047 201 V CA 1.631 63.993 62.300 0.102 0.000 1.035 201 V CB -0.932 30.956 31.823 0.109 0.000 0.658 201 V HN 0.386 nan 8.190 nan 0.000 0.452 202 A N -0.161 122.753 122.820 0.156 0.000 1.908 202 A HA -0.270 4.050 4.320 -0.001 0.000 0.218 202 A C 2.293 179.915 177.584 0.064 0.000 1.181 202 A CA 2.123 54.239 52.037 0.133 0.000 0.627 202 A CB -0.443 18.604 19.000 0.078 0.000 0.818 202 A HN 0.546 nan 8.150 nan 0.000 0.445 203 K N -0.752 119.675 120.400 0.046 0.000 2.097 203 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 203 K C 2.307 178.939 176.600 0.053 0.000 1.050 203 K CA 1.334 57.640 56.287 0.032 0.000 0.938 203 K CB -0.170 32.340 32.500 0.017 0.000 0.718 203 K HN 0.409 nan 8.250 nan 0.000 0.442 204 R N 0.712 121.249 120.500 0.062 0.000 2.081 204 R HA -0.079 4.260 4.340 -0.001 0.000 0.235 204 R C 2.320 178.665 176.300 0.075 0.000 1.131 204 R CA 1.124 57.256 56.100 0.054 0.000 0.960 204 R CB -0.391 29.938 30.300 0.048 0.000 0.856 204 R HN 0.141 nan 8.270 nan 0.000 0.436 205 L N 0.614 121.925 121.223 0.146 0.000 2.083 205 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 205 L C 2.533 179.542 176.870 0.231 0.000 1.083 205 L CA 1.530 56.500 54.840 0.216 0.000 0.752 205 L CB -0.381 41.919 42.059 0.402 0.000 0.899 205 L HN 0.295 nan 8.230 nan 0.000 0.433 206 S N -1.016 114.844 115.700 0.266 0.000 2.496 206 S HA 0.194 4.664 4.470 -0.001 0.000 0.224 206 S C 0.902 175.551 174.600 0.081 0.000 0.996 206 S CA 0.122 58.480 58.200 0.263 0.000 0.927 206 S CB -0.064 63.264 63.200 0.213 0.000 0.774 206 S HN 0.257 nan 8.310 nan 0.000 0.524 210 T N -1.599 112.781 114.554 -0.290 0.000 2.887 210 T HA 0.684 5.033 4.350 -0.001 0.000 0.288 210 T C 0.790 175.346 174.700 -0.241 0.000 1.021 210 T CA -0.120 61.748 62.100 -0.386 0.000 1.000 210 T CB 1.832 70.300 68.868 -0.666 0.000 1.034 210 T HN 0.473 nan 8.240 nan 0.000 0.467 211 A N 2.159 124.850 122.820 -0.214 0.000 1.930 211 A HA 0.501 4.820 4.320 -0.001 0.000 0.217 211 A C 1.619 179.137 177.584 -0.111 0.000 1.175 211 A CA 0.852 52.806 52.037 -0.139 0.000 0.627 211 A CB -1.052 17.875 19.000 -0.122 0.000 0.815 211 A HN 1.390 nan 8.150 nan 0.000 0.443 212 A N 0.412 123.165 122.820 -0.111 0.000 2.409 212 A HA 0.498 4.818 4.320 -0.001 0.000 0.262 212 A C -1.026 176.535 177.584 -0.038 0.000 1.113 212 A CA -1.019 50.981 52.037 -0.062 0.000 0.790 212 A CB 0.236 19.206 19.000 -0.051 0.000 1.046 212 A HN 0.280 nan 8.150 nan 0.000 0.496 213 P HA -0.054 nan 4.420 nan 0.000 0.233 213 P C -0.030 177.266 177.300 -0.007 0.000 1.167 213 P CA 1.102 64.190 63.100 -0.020 0.000 0.770 213 P CB 0.200 31.893 31.700 -0.012 0.000 0.837 214 D N -1.739 118.681 120.400 0.033 0.000 2.571 214 D HA 0.032 4.672 4.640 -0.001 0.000 0.239 214 D C 0.051 176.372 176.300 0.035 0.000 1.267 214 D CA -1.115 52.914 54.000 0.048 0.000 0.823 214 D CB -1.232 39.664 40.800 0.160 0.000 1.056 214 D HN 0.014 nan 8.370 nan 0.000 0.494 215 F N 2.349 122.187 119.950 -0.187 0.000 2.602 215 F HA 0.247 4.774 4.527 -0.001 0.000 0.367 215 F C 0.321 175.875 175.800 -0.411 0.000 1.126 215 F CA 0.221 58.037 58.000 -0.307 0.000 1.321 215 F CB 0.513 39.319 39.000 -0.324 0.000 1.094 215 F HN -0.229 nan 8.300 nan 0.000 0.594 216 R N 4.884 124.684 120.500 -1.165 0.000 2.628 216 R HA 0.461 4.800 4.340 -0.001 0.000 0.288 216 R C -1.604 174.026 176.300 -1.117 0.000 0.980 216 R CA -0.992 54.462 56.100 -1.077 0.000 0.891 216 R CB 1.709 31.183 30.300 -1.376 0.000 1.188 216 R HN 0.460 nan 8.270 nan 0.000 0.450 217 V N 3.172 122.697 119.914 -0.649 0.000 2.383 217 V HA 0.220 4.339 4.120 -0.001 0.000 0.275 217 V C 0.337 176.542 176.094 0.185 0.000 1.036 217 V CA -0.774 61.396 62.300 -0.218 0.000 0.889 217 V CB 1.707 33.554 31.823 0.040 0.000 0.985 217 V HN 0.391 nan 8.190 nan 0.000 0.459 218 V N 5.517 125.618 119.914 0.312 0.000 2.372 218 V HA 0.147 4.266 4.120 -0.001 0.000 0.261 218 V C -0.010 176.509 176.094 0.707 0.000 1.055 218 V CA -0.330 62.352 62.300 0.638 0.000 0.930 218 V CB 0.719 32.872 31.823 0.550 0.000 1.031 218 V HN 0.940 nan 8.190 nan 0.000 0.479 219 W N 6.477 128.107 121.300 0.550 0.000 2.253 219 W HA 0.301 4.960 4.660 -0.001 0.000 0.348 219 W C -0.257 176.546 176.519 0.473 0.000 0.920 219 W CA -0.732 56.877 57.345 0.439 0.000 1.518 219 W CB 1.053 30.720 29.460 0.344 0.000 1.446 219 W HN 0.602 nan 8.180 nan 0.000 0.361 220 D N 4.169 124.851 120.400 0.470 0.000 2.494 220 D HA -0.039 4.600 4.640 -0.001 0.000 0.217 220 D C 0.044 176.455 176.300 0.185 0.000 1.153 220 D CA 0.094 54.357 54.000 0.439 0.000 0.954 220 D CB -0.012 41.074 40.800 0.478 0.000 1.034 220 D HN 0.134 nan 8.370 nan 0.000 0.518 221 N N 2.393 121.204 118.700 0.185 0.000 3.303 221 N HA 0.124 4.864 4.740 -0.001 0.000 0.304 221 N C 0.891 176.420 175.510 0.032 0.000 1.302 221 N CA -0.149 52.938 53.050 0.061 0.000 1.213 221 N CB 0.102 38.681 38.487 0.152 0.000 1.481 221 N HN 0.394 nan 8.380 nan 0.000 0.546 222 A N 0.536 123.275 122.820 -0.136 0.000 2.070 222 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 222 A C 0.390 177.416 177.584 -0.931 0.000 1.159 222 A CA 1.093 52.839 52.037 -0.485 0.000 0.656 222 A CB -0.298 18.257 19.000 -0.742 0.000 0.800 222 A HN 0.506 nan 8.150 nan 0.000 0.453 223 Y N -1.370 118.797 120.300 -0.221 0.000 2.734 223 Y HA 0.498 5.047 4.550 -0.001 0.000 0.278 223 Y C 1.873 177.876 175.900 0.173 0.000 1.108 223 Y CA -0.570 57.331 58.100 -0.331 0.000 1.211 223 Y CB -0.495 37.991 38.460 0.044 0.000 1.182 223 Y HN 0.248 nan 8.280 nan 0.000 0.547 224 A N 0.341 123.321 122.820 0.267 0.000 1.986 224 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 224 A C 1.622 179.439 177.584 0.388 0.000 1.171 224 A CA 2.527 54.736 52.037 0.287 0.000 0.640 224 A CB -0.606 18.545 19.000 0.252 0.000 0.811 224 A HN 0.400 nan 8.150 nan 0.000 0.451 225 V N -4.716 115.586 119.914 0.646 0.000 3.078 225 V HA 0.346 4.466 4.120 -0.001 0.000 0.344 225 V C 0.013 176.431 176.094 0.540 0.000 1.409 225 V CA -0.378 62.247 62.300 0.542 0.000 1.146 225 V CB -1.129 30.857 31.823 0.271 0.000 1.126 225 V HN 0.427 nan 8.190 nan 0.000 0.513 226 H N 1.049 120.413 119.070 0.491 0.000 2.498 226 H HA 0.545 5.100 4.556 -0.001 0.000 0.239 226 H C 0.791 176.170 175.328 0.084 0.000 1.586 226 H CA 0.211 56.476 56.048 0.363 0.000 1.164 226 H CB 0.134 30.195 29.762 0.500 0.000 1.597 226 H HN 0.386 nan 8.280 nan 0.000 0.516 227 T N 0.205 114.797 114.554 0.064 0.000 2.899 227 T HA 0.140 4.489 4.350 -0.001 0.000 0.295 227 T C 1.379 175.875 174.700 -0.341 0.000 1.033 227 T CA -0.425 61.523 62.100 -0.254 0.000 1.084 227 T CB 0.553 69.225 68.868 -0.328 0.000 0.979 227 T HN 0.540 nan 8.240 nan 0.000 0.532 228 L N 2.923 123.876 121.223 -0.449 0.000 2.529 228 L HA 0.210 4.550 4.340 -0.001 0.000 0.223 228 L C 1.604 178.319 176.870 -0.258 0.000 1.113 228 L CA 0.112 54.724 54.840 -0.381 0.000 0.861 228 L CB -0.202 41.550 42.059 -0.511 0.000 1.012 228 L HN 0.771 nan 8.230 nan 0.000 0.461 229 T N -5.761 108.643 114.554 -0.250 0.000 2.804 229 T HA 0.225 4.574 4.350 -0.001 0.000 0.272 229 T C 0.508 175.078 174.700 -0.216 0.000 0.986 229 T CA -0.614 61.376 62.100 -0.183 0.000 0.999 229 T CB 1.350 70.138 68.868 -0.134 0.000 1.307 229 T HN -0.195 nan 8.240 nan 0.000 0.586 230 D N 0.102 120.414 120.400 -0.147 0.000 2.347 230 D HA 0.116 4.756 4.640 -0.001 0.000 0.213 230 D C 0.419 176.631 176.300 -0.147 0.000 0.985 230 D CA 0.433 54.357 54.000 -0.126 0.000 0.879 230 D CB 0.108 40.886 40.800 -0.037 0.000 0.919 230 D HN 0.514 nan 8.370 nan 0.000 0.526 231 E N -0.182 119.927 120.200 -0.152 0.000 2.259 231 E HA 0.227 4.577 4.350 -0.001 0.000 0.281 231 E C -0.774 175.702 176.600 -0.206 0.000 1.027 231 E CA -0.469 55.891 56.400 -0.067 0.000 0.838 231 E CB 0.213 29.910 29.700 -0.005 0.000 1.066 231 E HN -0.035 nan 8.360 nan 0.000 0.401 232 F N 4.933 124.922 119.950 0.065 0.000 2.399 232 F HA 0.457 4.984 4.527 -0.001 0.000 0.334 232 F C -1.342 174.505 175.800 0.078 0.000 1.097 232 F CA -2.213 55.840 58.000 0.088 0.000 1.076 232 F CB 1.519 40.542 39.000 0.038 0.000 1.162 232 F HN 0.421 nan 8.300 nan 0.000 0.495 233 P HA 0.215 nan 4.420 nan 0.000 0.274 233 P C -0.592 176.750 177.300 0.069 0.000 1.237 233 P CA -0.287 62.855 63.100 0.069 0.000 0.793 233 P CB 0.364 31.960 31.700 -0.173 0.000 0.977 234 E N 0.977 121.197 120.200 0.032 0.000 2.442 234 E HA 0.208 4.557 4.350 -0.001 0.000 0.262 234 E C -0.215 176.408 176.600 0.038 0.000 1.004 234 E CA -0.305 56.116 56.400 0.034 0.000 0.928 234 E CB -0.234 29.483 29.700 0.028 0.000 0.937 234 E HN 0.346 nan 8.360 nan 0.000 0.446 235 V N 4.424 124.363 119.914 0.041 0.000 2.277 235 V HA 0.256 4.376 4.120 -0.001 0.000 0.269 235 V C 0.328 176.456 176.094 0.057 0.000 1.036 235 V CA -0.458 61.880 62.300 0.062 0.000 0.821 235 V CB 0.186 32.029 31.823 0.033 0.000 1.052 235 V HN 0.745 nan 8.190 nan 0.000 0.462 236 I N 3.517 124.149 120.570 0.103 0.000 2.598 236 I HA 0.067 4.237 4.170 -0.001 0.000 0.284 236 I C 0.721 176.813 176.117 -0.041 0.000 1.140 236 I CA 0.170 61.495 61.300 0.043 0.000 1.420 236 I CB 0.497 38.557 38.000 0.099 0.000 1.387 236 I HN 0.538 nan 8.210 nan 0.000 0.553 237 D N 6.932 127.272 120.400 -0.101 0.000 2.508 237 D HA 0.021 4.661 4.640 -0.001 0.000 0.224 237 D C 0.794 176.915 176.300 -0.298 0.000 1.171 237 D CA -0.058 53.851 54.000 -0.151 0.000 1.006 237 D CB 0.455 41.193 40.800 -0.103 0.000 1.073 237 D HN 0.408 nan 8.370 nan 0.000 0.513 238 I N 3.401 123.652 120.570 -0.531 0.000 2.315 238 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 238 I C 1.962 177.628 176.117 -0.751 0.000 1.117 238 I CA 0.957 61.668 61.300 -0.981 0.000 1.404 238 I CB 0.169 36.968 38.000 -2.002 0.000 1.071 238 I HN 0.229 nan 8.210 nan 0.000 0.419 239 V N 0.787 120.444 119.914 -0.429 0.000 2.343 239 V HA -0.214 3.905 4.120 -0.001 0.000 0.247 239 V C 2.572 178.605 176.094 -0.102 0.000 1.051 239 V CA 1.964 64.170 62.300 -0.157 0.000 1.036 239 V CB -1.772 29.999 31.823 -0.087 0.000 0.654 239 V HN 0.569 nan 8.190 nan 0.000 0.451 240 G N -0.481 108.241 108.800 -0.131 0.000 2.422 240 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.218 240 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.218 240 G C 1.592 176.441 174.900 -0.085 0.000 1.146 240 G CA 0.754 45.801 45.100 -0.088 0.000 0.769 240 G HN 0.455 nan 8.290 nan 0.000 0.547 241 L N 0.649 121.785 121.223 -0.144 0.000 2.093 241 L HA 0.016 4.356 4.340 -0.001 0.000 0.208 241 L C 3.158 180.018 176.870 -0.016 0.000 1.085 241 L CA 0.942 55.717 54.840 -0.109 0.000 0.755 241 L CB -0.621 41.324 42.059 -0.189 0.000 0.904 241 L HN 0.342 nan 8.230 nan 0.000 0.435 242 G N -0.406 108.425 108.800 0.052 0.000 2.421 242 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.216 242 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.216 242 G C 1.395 176.335 174.900 0.067 0.000 1.171 242 G CA 0.645 45.861 45.100 0.192 0.000 0.775 242 G HN 0.285 nan 8.290 nan 0.000 0.543 243 E N 0.472 120.692 120.200 0.033 0.000 2.058 243 E HA -0.015 4.334 4.350 -0.001 0.000 0.194 243 E C 2.836 179.436 176.600 -0.000 0.000 0.997 243 E CA 1.302 57.707 56.400 0.009 0.000 0.801 243 E CB -0.358 29.340 29.700 -0.002 0.000 0.746 243 E HN 0.359 nan 8.360 nan 0.000 0.450 244 A N 0.437 123.253 122.820 -0.007 0.000 1.972 244 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 244 A C 2.208 179.788 177.584 -0.006 0.000 1.169 244 A CA 1.690 53.720 52.037 -0.011 0.000 0.635 244 A CB -0.546 18.443 19.000 -0.018 0.000 0.810 244 A HN 0.285 nan 8.150 nan 0.000 0.446 245 A N -1.890 120.931 122.820 0.002 0.000 2.238 245 A HA 0.411 4.730 4.320 -0.001 0.000 0.208 245 A C 1.773 179.352 177.584 -0.008 0.000 1.177 245 A CA 1.173 53.210 52.037 0.001 0.000 0.804 245 A CB -0.899 18.110 19.000 0.015 0.000 0.823 245 A HN 1.875 nan 8.150 nan 0.000 0.482 246 G N -0.466 108.329 108.800 -0.008 0.000 2.136 246 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.242 246 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.242 246 G C -0.119 174.766 174.900 -0.024 0.000 0.989 246 G CA 0.215 45.306 45.100 -0.016 0.000 0.682 246 G HN 0.474 nan 8.290 nan 0.000 0.522 247 N N 0.576 119.264 118.700 -0.020 0.000 2.818 247 N HA 0.257 4.997 4.740 -0.001 0.000 0.301 247 N C -1.525 173.968 175.510 -0.028 0.000 1.821 247 N CA -0.801 52.222 53.050 -0.044 0.000 0.930 247 N CB 1.510 39.953 38.487 -0.074 0.000 1.263 247 N HN 0.232 nan 8.380 nan 0.000 0.487 248 P HA -0.060 nan 4.420 nan 0.000 0.220 248 P C 0.445 177.747 177.300 0.003 0.000 1.148 248 P CA 1.162 64.267 63.100 0.008 0.000 0.803 248 P CB 0.498 32.200 31.700 0.003 0.000 0.782 249 N N -0.595 118.079 118.700 -0.042 0.000 2.270 249 N HA 0.037 4.776 4.740 -0.001 0.000 0.198 249 N C 1.706 177.106 175.510 -0.183 0.000 1.117 249 N CA 0.046 53.056 53.050 -0.068 0.000 0.845 249 N CB -0.525 37.919 38.487 -0.072 0.000 0.980 249 N HN 0.194 nan 8.380 nan 0.000 0.486 250 R N -0.119 120.237 120.500 -0.241 0.000 2.092 250 R HA 0.034 4.374 4.340 -0.001 0.000 0.231 250 R C -0.313 175.601 176.300 -0.645 0.000 1.119 250 R CA 0.977 56.778 56.100 -0.498 0.000 0.970 250 R CB 0.059 29.949 30.300 -0.683 0.000 0.864 250 R HN -0.069 nan 8.270 nan 0.000 0.440 251 F N -0.143 119.732 119.950 -0.126 0.000 2.420 251 F HA 0.267 4.793 4.527 -0.001 0.000 0.342 251 F C -0.438 175.434 175.800 0.120 0.000 1.113 251 F CA -0.872 57.102 58.000 -0.043 0.000 1.059 251 F CB 1.052 39.990 39.000 -0.104 0.000 1.128 251 F HN -0.047 nan 8.300 nan 0.000 0.475 252 W N 3.619 125.112 121.300 0.322 0.000 2.278 252 W HA 0.672 5.332 4.660 -0.001 0.000 0.317 252 W C -0.354 176.304 176.519 0.232 0.000 1.030 252 W CA -1.589 55.964 57.345 0.347 0.000 1.334 252 W CB 1.037 30.793 29.460 0.493 0.000 1.215 252 W HN 0.512 nan 8.180 nan 0.000 0.405 253 A N 4.122 127.074 122.820 0.220 0.000 2.312 253 A HA 0.925 5.244 4.320 -0.001 0.000 0.326 253 A C -1.458 176.050 177.584 -0.127 0.000 1.172 253 A CA -0.259 51.924 52.037 0.244 0.000 0.821 253 A CB 0.895 20.039 19.000 0.240 0.000 1.166 253 A HN 0.378 nan 8.150 nan 0.000 0.493 254 F N -0.246 119.987 119.950 0.471 0.000 2.599 254 F HA 0.796 5.322 4.527 -0.001 0.000 0.311 254 F C 0.533 176.522 175.800 0.316 0.000 1.076 254 F CA -0.223 57.994 58.000 0.361 0.000 0.937 254 F CB 2.777 41.932 39.000 0.260 0.000 1.282 254 F HN 0.683 nan 8.300 nan 0.000 0.460 255 T N -0.231 114.621 114.554 0.495 0.000 2.665 255 T HA 0.688 5.038 4.350 -0.001 0.000 0.303 255 T C -1.716 173.214 174.700 0.384 0.000 1.334 255 T CA -0.447 61.887 62.100 0.390 0.000 1.011 255 T CB 1.673 70.783 68.868 0.403 0.000 1.573 255 T HN 0.779 nan 8.240 nan 0.000 0.492 256 S N -0.893 115.003 115.700 0.326 0.000 2.588 256 S HA 0.545 5.015 4.470 -0.001 0.000 0.269 256 S C 0.250 175.011 174.600 0.269 0.000 1.157 256 S CA 0.325 58.651 58.200 0.209 0.000 0.824 256 S CB 1.357 64.602 63.200 0.074 0.000 1.126 256 S HN 1.126 nan 8.310 nan 0.000 0.464 257 T N 0.045 114.703 114.554 0.173 0.000 3.186 257 T HA 0.255 4.605 4.350 -0.001 0.000 0.257 257 T C 1.287 176.129 174.700 0.237 0.000 1.029 257 T CA 0.519 62.798 62.100 0.298 0.000 0.916 257 T CB -0.202 68.879 68.868 0.355 0.000 1.041 257 T HN 0.314 nan 8.240 nan 0.000 0.562 258 S N 2.035 117.810 115.700 0.126 0.000 2.400 258 S HA -0.002 4.467 4.470 -0.001 0.000 0.232 258 S C 1.455 176.104 174.600 0.082 0.000 1.025 258 S CA 0.958 59.201 58.200 0.073 0.000 0.993 258 S CB -0.152 63.045 63.200 -0.004 0.000 0.808 258 S HN 0.603 nan 8.310 nan 0.000 0.478 259 K N 0.118 120.581 120.400 0.106 0.000 2.576 259 K HA 0.399 4.718 4.320 -0.001 0.000 0.209 259 K C 0.443 177.099 176.600 0.092 0.000 1.049 259 K CA -0.019 56.309 56.287 0.069 0.000 1.140 259 K CB 0.368 32.821 32.500 -0.078 0.000 0.871 259 K HN 0.329 nan 8.250 nan 0.000 0.479 260 I N -0.895 119.817 120.570 0.236 0.000 3.873 260 I HA -0.065 4.105 4.170 -0.001 0.000 0.284 260 I C 1.864 178.338 176.117 0.595 0.000 1.186 260 I CA 0.492 62.034 61.300 0.404 0.000 1.362 260 I CB 0.424 38.748 38.000 0.540 0.000 1.432 260 I HN 0.131 nan 8.210 nan 0.000 0.454 261 T N -0.323 114.501 114.554 0.449 0.000 3.507 261 T HA 0.419 4.768 4.350 -0.001 0.000 0.197 261 T C 0.302 175.109 174.700 0.179 0.000 0.847 261 T CA -0.042 62.229 62.100 0.284 0.000 1.531 261 T CB -0.263 68.721 68.868 0.193 0.000 1.834 261 T HN -0.028 nan 8.240 nan 0.000 0.433 262 L N 1.481 122.791 121.223 0.144 0.000 2.409 262 L HA 0.715 5.054 4.340 -0.001 0.000 0.272 262 L C -0.532 176.384 176.870 0.076 0.000 0.980 262 L CA -1.520 53.370 54.840 0.082 0.000 0.826 262 L CB 1.967 44.045 42.059 0.031 0.000 1.268 262 L HN 0.593 nan 8.230 nan 0.000 0.407 263 A N 2.083 124.935 122.820 0.054 0.000 2.457 263 A HA 0.551 4.870 4.320 -0.001 0.000 0.298 263 A C 1.113 178.705 177.584 0.012 0.000 1.288 263 A CA 0.699 52.754 52.037 0.029 0.000 0.956 263 A CB -0.461 18.552 19.000 0.021 0.000 1.135 263 A HN 1.173 nan 8.150 nan 0.000 0.535 264 G N 0.797 109.599 108.800 0.003 0.000 2.184 264 G HA2 0.147 4.107 3.960 -0.001 0.000 0.206 264 G HA3 0.147 4.107 3.960 -0.001 0.000 0.206 264 G C 0.541 175.436 174.900 -0.009 0.000 0.995 264 G CA 0.306 45.400 45.100 -0.011 0.000 0.651 264 G HN 2.095 nan 8.290 nan 0.000 0.511 265 A N -0.277 122.549 122.820 0.010 0.000 2.592 265 A HA 0.771 5.091 4.320 -0.001 0.000 0.290 265 A C 1.178 178.799 177.584 0.062 0.000 0.998 265 A CA 1.174 53.224 52.037 0.022 0.000 0.983 265 A CB 0.005 19.020 19.000 0.025 0.000 1.240 265 A HN 1.623 nan 8.150 nan 0.000 0.535 266 G N -0.669 108.141 108.800 0.018 0.000 2.630 266 G HA2 0.511 4.471 3.960 -0.001 0.000 0.223 266 G HA3 0.511 4.471 3.960 -0.001 0.000 0.223 266 G C -0.575 174.119 174.900 -0.345 0.000 1.434 266 G CA -0.236 44.824 45.100 -0.067 0.000 1.057 266 G HN 0.427 nan 8.290 nan 0.000 0.570 267 V N 0.182 119.800 119.914 -0.494 0.000 2.656 267 V HA 0.542 4.662 4.120 -0.001 0.000 0.307 267 V C 0.126 175.847 176.094 -0.622 0.000 1.051 267 V CA -0.657 61.284 62.300 -0.597 0.000 0.893 267 V CB 1.570 32.937 31.823 -0.761 0.000 0.999 267 V HN 1.001 nan 8.190 nan 0.000 0.426 268 S N 3.458 118.795 115.700 -0.605 0.000 2.651 268 S HA 0.875 5.344 4.470 -0.001 0.000 0.291 268 S C -1.051 173.058 174.600 -0.819 0.000 1.141 268 S CA -0.505 57.416 58.200 -0.466 0.000 1.027 268 S CB 1.416 64.507 63.200 -0.181 0.000 1.043 268 S HN 0.355 nan 8.310 nan 0.000 0.530 269 F N 0.595 120.556 119.950 0.018 0.000 2.578 269 F HA 0.638 5.165 4.527 -0.001 0.000 0.311 269 F C -0.865 175.062 175.800 0.212 0.000 1.094 269 F CA -1.045 56.995 58.000 0.066 0.000 0.923 269 F CB 1.944 40.948 39.000 0.007 0.000 1.230 269 F HN 0.654 nan 8.300 nan 0.000 0.450 270 F N 4.248 124.262 119.950 0.106 0.000 2.507 270 F HA 0.748 5.274 4.527 -0.001 0.000 0.328 270 F C -1.993 173.749 175.800 -0.097 0.000 1.136 270 F CA -1.859 56.041 58.000 -0.166 0.000 0.930 270 F CB 1.124 39.950 39.000 -0.289 0.000 1.166 270 F HN 0.224 nan 8.300 nan 0.000 0.436 271 L N 5.470 126.643 121.223 -0.083 0.000 2.325 271 L HA 0.760 5.099 4.340 -0.001 0.000 0.281 271 L C 0.058 176.773 176.870 -0.258 0.000 1.004 271 L CA -0.099 54.657 54.840 -0.140 0.000 0.823 271 L CB 1.728 43.792 42.059 0.008 0.000 1.236 271 L HN 0.768 nan 8.230 nan 0.000 0.415 272 T N 0.118 114.489 114.554 -0.305 0.000 2.693 272 T HA 0.483 4.832 4.350 -0.001 0.000 0.304 272 T C -0.691 173.953 174.700 -0.093 0.000 1.471 272 T CA -0.167 61.825 62.100 -0.181 0.000 0.993 272 T CB 1.112 69.800 68.868 -0.299 0.000 1.554 272 T HN 0.623 nan 8.240 nan 0.000 0.496 273 S N 1.012 116.711 115.700 -0.001 0.000 2.608 273 S HA 0.549 5.018 4.470 -0.001 0.000 0.261 273 S C 1.842 176.457 174.600 0.026 0.000 1.314 273 S CA 0.123 58.332 58.200 0.015 0.000 0.992 273 S CB 0.541 63.763 63.200 0.037 0.000 0.935 273 S HN 1.142 nan 8.310 nan 0.000 0.564 274 A N 0.980 123.818 122.820 0.029 0.000 1.883 274 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 274 A C 2.120 179.752 177.584 0.079 0.000 1.186 274 A CA 1.811 53.875 52.037 0.044 0.000 0.624 274 A CB -1.196 17.824 19.000 0.034 0.000 0.822 274 A HN 0.961 nan 8.150 nan 0.000 0.444 275 E N -0.329 119.920 120.200 0.082 0.000 2.106 275 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 275 E C 1.747 178.467 176.600 0.200 0.000 0.984 275 E CA 1.073 57.542 56.400 0.114 0.000 0.806 275 E CB -0.195 29.551 29.700 0.076 0.000 0.750 275 E HN 0.549 nan 8.360 nan 0.000 0.458 276 N N 0.795 119.620 118.700 0.208 0.000 2.188 276 N HA -0.085 4.655 4.740 -0.001 0.000 0.184 276 N C 1.609 177.380 175.510 0.435 0.000 1.018 276 N CA 0.825 54.099 53.050 0.373 0.000 0.858 276 N CB -0.109 38.601 38.487 0.372 0.000 0.989 276 N HN 0.116 nan 8.380 nan 0.000 0.426 277 R N 0.840 121.467 120.500 0.213 0.000 2.081 277 R HA -0.063 4.277 4.340 -0.001 0.000 0.235 277 R C 2.090 178.551 176.300 0.267 0.000 1.131 277 R CA 1.092 57.302 56.100 0.184 0.000 0.960 277 R CB -0.150 30.186 30.300 0.060 0.000 0.856 277 R HN 0.260 nan 8.270 nan 0.000 0.436 278 K N 0.168 120.699 120.400 0.218 0.000 2.057 278 K HA -0.213 4.107 4.320 -0.001 0.000 0.207 278 K C 1.927 178.644 176.600 0.195 0.000 1.049 278 K CA 1.503 57.889 56.287 0.165 0.000 0.931 278 K CB -0.220 32.355 32.500 0.124 0.000 0.714 278 K HN 0.204 nan 8.250 nan 0.000 0.440 279 W N 0.738 122.111 121.300 0.121 0.000 2.355 279 W HA -0.290 4.370 4.660 -0.001 0.000 0.309 279 W C 1.968 178.613 176.519 0.210 0.000 1.206 279 W CA 1.953 59.375 57.345 0.129 0.000 1.284 279 W CB -0.685 28.917 29.460 0.237 0.000 1.145 279 W HN 0.215 nan 8.180 nan 0.000 0.502 280 Y N 1.822 122.273 120.300 0.252 0.000 2.114 280 Y HA -0.267 4.282 4.550 -0.000 0.000 0.284 280 Y C 2.900 178.825 175.900 0.040 0.000 1.143 280 Y CA 3.511 61.689 58.100 0.130 0.000 1.135 280 Y CB -1.040 37.711 38.460 0.486 0.000 0.980 280 Y HN 0.049 nan 8.280 nan 0.000 0.499 281 T N -2.552 112.003 114.554 0.003 0.000 2.915 281 T HA -0.048 4.301 4.350 -0.001 0.000 0.269 281 T C 2.182 176.722 174.700 -0.267 0.000 1.071 281 T CA 1.009 63.026 62.100 -0.138 0.000 1.132 281 T CB -1.270 67.622 68.868 0.041 0.000 0.878 281 T HN 0.419 nan 8.240 nan 0.000 0.479 282 G N 0.803 109.421 108.800 -0.304 0.000 2.418 282 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 282 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 282 G C 1.593 176.118 174.900 -0.626 0.000 1.158 282 G CA 0.672 45.517 45.100 -0.425 0.000 0.771 282 G HN 0.558 nan 8.290 nan 0.000 0.545 283 H N 0.590 119.210 119.070 -0.750 0.000 2.363 283 H HA 0.132 4.688 4.556 -0.001 0.000 0.301 283 H C 2.946 177.677 175.328 -0.995 0.000 1.074 283 H CA 1.038 56.422 56.048 -1.106 0.000 1.354 283 H CB -0.445 28.273 29.762 -1.740 0.000 1.397 283 H HN 0.373 nan 8.280 nan 0.000 0.516 284 A N 0.764 123.171 122.820 -0.687 0.000 1.972 284 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 284 A C 2.726 180.146 177.584 -0.273 0.000 1.169 284 A CA 1.515 53.307 52.037 -0.409 0.000 0.635 284 A CB -0.983 17.726 19.000 -0.485 0.000 0.810 284 A HN 0.454 nan 8.150 nan 0.000 0.446 285 G N -0.624 108.005 108.800 -0.284 0.000 2.534 285 G HA2 0.006 3.965 3.960 -0.001 0.000 0.217 285 G HA3 0.006 3.965 3.960 -0.001 0.000 0.217 285 G C 1.236 176.011 174.900 -0.207 0.000 1.128 285 G CA 0.848 45.825 45.100 -0.206 0.000 0.784 285 G HN 0.394 nan 8.290 nan 0.000 0.542 286 I N 0.313 120.724 120.570 -0.264 0.000 2.480 286 I HA 0.058 4.228 4.170 -0.001 0.000 0.251 286 I C 2.503 178.517 176.117 -0.172 0.000 1.124 286 I CA 0.601 61.768 61.300 -0.222 0.000 1.444 286 I CB -0.747 37.091 38.000 -0.270 0.000 1.098 286 I HN 0.191 nan 8.210 nan 0.000 0.428 287 R N 0.952 121.340 120.500 -0.187 0.000 2.148 287 R HA 0.018 4.358 4.340 -0.001 0.000 0.227 287 R C 0.860 177.131 176.300 -0.048 0.000 1.103 287 R CA 1.197 57.249 56.100 -0.081 0.000 0.983 287 R CB 0.210 30.508 30.300 -0.005 0.000 0.874 287 R HN 0.435 nan 8.270 nan 0.000 0.451 288 G N -1.592 107.162 108.800 -0.075 0.000 2.428 288 G HA2 0.175 4.134 3.960 -0.001 0.000 0.304 288 G HA3 0.175 4.134 3.960 -0.001 0.000 0.304 288 G C -0.161 174.683 174.900 -0.094 0.000 1.303 288 G CA -0.634 44.425 45.100 -0.068 0.000 0.825 288 G HN 0.020 nan 8.290 nan 0.000 0.484 289 I N 0.936 121.443 120.570 -0.106 0.000 3.059 289 I HA 0.408 4.577 4.170 -0.001 0.000 0.270 289 I C 1.335 177.424 176.117 -0.046 0.000 1.238 289 I CA 1.391 62.606 61.300 -0.140 0.000 1.478 289 I CB 0.050 37.844 38.000 -0.343 0.000 1.097 289 I HN 1.042 nan 8.210 nan 0.000 0.455 290 G N 0.959 109.759 108.800 0.001 0.000 2.359 290 G HA2 0.082 4.041 3.960 -0.001 0.000 0.314 290 G HA3 0.082 4.041 3.960 -0.001 0.000 0.314 290 G C -2.956 171.979 174.900 0.057 0.000 1.364 290 G CA -0.993 44.128 45.100 0.035 0.000 0.978 290 G HN -0.138 nan 8.290 nan 0.000 0.615 291 P HA 0.288 nan 4.420 nan 0.000 0.277 291 P C -0.603 176.723 177.300 0.042 0.000 1.271 291 P CA -0.672 62.455 63.100 0.046 0.000 0.795 291 P CB 0.702 32.424 31.700 0.037 0.000 1.101 292 N N 0.804 119.516 118.700 0.021 0.000 2.402 292 N HA 0.002 4.742 4.740 -0.001 0.000 0.259 292 N C 0.709 176.232 175.510 0.023 0.000 1.167 292 N CA 0.202 53.264 53.050 0.021 0.000 0.949 292 N CB 0.032 38.522 38.487 0.006 0.000 1.212 292 N HN 0.230 nan 8.380 nan 0.000 0.493 293 K N 2.007 122.432 120.400 0.042 0.000 2.296 293 K HA 0.002 4.322 4.320 -0.001 0.000 0.200 293 K C 1.511 178.152 176.600 0.067 0.000 1.048 293 K CA 0.568 56.889 56.287 0.056 0.000 0.966 293 K CB 0.365 32.906 32.500 0.069 0.000 0.754 293 K HN 0.273 nan 8.250 nan 0.000 0.466 294 V N 1.872 121.821 119.914 0.058 0.000 2.307 294 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 294 V C 2.016 178.159 176.094 0.082 0.000 1.045 294 V CA 1.830 64.172 62.300 0.069 0.000 1.024 294 V CB -0.533 31.317 31.823 0.046 0.000 0.651 294 V HN 0.359 nan 8.190 nan 0.000 0.449 295 N N -0.047 118.697 118.700 0.072 0.000 2.244 295 N HA -0.165 4.574 4.740 -0.001 0.000 0.183 295 N C 1.920 177.533 175.510 0.171 0.000 1.016 295 N CA 1.377 54.498 53.050 0.118 0.000 0.866 295 N CB -0.146 38.383 38.487 0.070 0.000 0.980 295 N HN 0.561 nan 8.380 nan 0.000 0.430 296 Q N -0.527 119.322 119.800 0.081 0.000 2.084 296 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 296 Q C 1.843 177.950 176.000 0.178 0.000 0.978 296 Q CA 1.087 56.946 55.803 0.093 0.000 0.844 296 Q CB -0.158 28.609 28.738 0.048 0.000 0.898 296 Q HN 0.303 nan 8.270 nan 0.000 0.426 297 L N 0.583 121.895 121.223 0.148 0.000 2.093 297 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 297 L C 2.169 179.129 176.870 0.151 0.000 1.085 297 L CA 1.808 56.737 54.840 0.148 0.000 0.755 297 L CB -0.719 41.413 42.059 0.123 0.000 0.904 297 L HN 0.134 nan 8.230 nan 0.000 0.435 298 A N -1.170 121.732 122.820 0.138 0.000 1.883 298 A HA -0.303 4.017 4.320 -0.001 0.000 0.217 298 A C 2.131 179.746 177.584 0.051 0.000 1.186 298 A CA 2.132 54.216 52.037 0.077 0.000 0.624 298 A CB -1.039 17.985 19.000 0.039 0.000 0.822 298 A HN 0.634 nan 8.150 nan 0.000 0.444 299 H N -0.484 118.622 119.070 0.060 0.000 2.353 299 H HA 0.083 4.639 4.556 -0.001 0.000 0.300 299 H C 2.448 177.911 175.328 0.224 0.000 1.090 299 H CA 1.596 57.691 56.048 0.079 0.000 1.327 299 H CB -0.264 29.601 29.762 0.171 0.000 1.383 299 H HN 0.515 nan 8.280 nan 0.000 0.508 300 A N 0.987 124.035 122.820 0.380 0.000 1.902 300 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 300 A C 2.271 180.006 177.584 0.252 0.000 1.181 300 A CA 1.391 53.645 52.037 0.362 0.000 0.623 300 A CB -0.170 18.996 19.000 0.276 0.000 0.818 300 A HN 0.200 nan 8.150 nan 0.000 0.443 301 R N -1.775 118.827 120.500 0.170 0.000 2.092 301 R HA -0.123 4.217 4.340 -0.001 0.000 0.231 301 R C 2.030 178.391 176.300 0.102 0.000 1.119 301 R CA 1.590 57.760 56.100 0.115 0.000 0.970 301 R CB -1.057 29.294 30.300 0.084 0.000 0.864 301 R HN 0.736 nan 8.270 nan 0.000 0.440 302 Y N 0.725 120.971 120.300 -0.090 0.000 2.145 302 Y HA -0.215 4.335 4.550 -0.001 0.000 0.286 302 Y C 1.883 177.716 175.900 -0.111 0.000 1.145 302 Y CA 1.449 59.429 58.100 -0.201 0.000 1.148 302 Y CB -0.401 37.777 38.460 -0.469 0.000 0.981 302 Y HN -0.138 nan 8.280 nan 0.000 0.507 303 F N -0.556 119.420 119.950 0.043 0.000 2.187 303 F HA 0.165 4.692 4.527 -0.001 0.000 0.295 303 F C 2.530 178.308 175.800 -0.037 0.000 1.091 303 F CA 1.291 59.264 58.000 -0.044 0.000 1.308 303 F CB -0.933 38.167 39.000 0.167 0.000 1.030 303 F HN 0.231 nan 8.300 nan 0.000 0.487 304 G N -0.063 108.871 108.800 0.223 0.000 3.444 304 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.222 304 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.222 304 G C -0.076 174.897 174.900 0.122 0.000 1.358 304 G CA 0.729 45.906 45.100 0.129 0.000 0.880 304 G HN 0.558 nan 8.290 nan 0.000 0.555 305 D N -1.916 118.543 120.400 0.098 0.000 2.692 305 D HA 0.727 5.366 4.640 -0.001 0.000 0.303 305 D C 1.023 177.281 176.300 -0.070 0.000 1.278 305 D CA 0.627 54.639 54.000 0.021 0.000 0.852 305 D CB 0.602 41.396 40.800 -0.010 0.000 1.375 305 D HN 1.126 nan 8.370 nan 0.000 0.453 306 A N -0.262 122.464 122.820 -0.156 0.000 1.933 306 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 306 A C 1.836 179.248 177.584 -0.287 0.000 1.175 306 A CA 2.327 54.183 52.037 -0.302 0.000 0.628 306 A CB -0.954 17.861 19.000 -0.309 0.000 0.814 306 A HN 0.623 nan 8.150 nan 0.000 0.444 307 E N 0.325 120.408 120.200 -0.194 0.000 2.160 307 E HA -0.084 4.266 4.350 -0.001 0.000 0.195 307 E C 1.929 178.448 176.600 -0.135 0.000 0.991 307 E CA 1.549 57.846 56.400 -0.172 0.000 0.810 307 E CB -0.874 28.757 29.700 -0.115 0.000 0.742 307 E HN 0.414 nan 8.360 nan 0.000 0.466 308 G N -0.118 108.630 108.800 -0.088 0.000 2.422 308 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.218 308 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.218 308 G C 1.697 176.602 174.900 0.007 0.000 1.146 308 G CA 1.024 46.112 45.100 -0.021 0.000 0.769 308 G HN 0.263 nan 8.290 nan 0.000 0.547 309 V N 0.840 120.651 119.914 -0.171 0.000 2.295 309 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 309 V C 2.903 178.910 176.094 -0.145 0.000 1.049 309 V CA 1.903 64.016 62.300 -0.312 0.000 1.024 309 V CB -0.512 30.849 31.823 -0.769 0.000 0.648 309 V HN 0.313 nan 8.190 nan 0.000 0.447 310 R N 0.363 120.716 120.500 -0.246 0.000 2.091 310 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 310 R C 2.459 178.783 176.300 0.040 0.000 1.136 310 R CA 1.565 57.535 56.100 -0.217 0.000 0.959 310 R CB -0.740 29.256 30.300 -0.506 0.000 0.856 310 R HN 0.545 nan 8.270 nan 0.000 0.437 311 A N 1.293 124.104 122.820 -0.014 0.000 1.908 311 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 311 A C 1.539 179.119 177.584 -0.006 0.000 1.181 311 A CA 0.942 52.977 52.037 -0.004 0.000 0.627 311 A CB -0.476 18.499 19.000 -0.041 0.000 0.818 311 A HN 0.059 nan 8.150 nan 0.000 0.445 315 K N 0.718 120.999 120.400 -0.198 0.000 2.026 315 K HA -0.079 4.241 4.320 -0.001 0.000 0.208 315 K C 1.582 178.068 176.600 -0.191 0.000 1.048 315 K CA 1.381 57.382 56.287 -0.477 0.000 0.929 315 K CB -0.162 31.607 32.500 -1.218 0.000 0.713 315 K HN 0.249 nan 8.250 nan 0.000 0.439 316 H N 0.317 119.454 119.070 0.112 0.000 2.353 316 H HA -0.061 4.494 4.556 -0.001 0.000 0.300 316 H C 2.168 177.565 175.328 0.115 0.000 1.090 316 H CA 1.501 57.717 56.048 0.280 0.000 1.327 316 H CB -0.264 29.660 29.762 0.269 0.000 1.383 316 H HN 0.272 nan 8.280 nan 0.000 0.508 317 A N 1.271 124.174 122.820 0.137 0.000 1.908 317 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 317 A C 2.718 180.305 177.584 0.006 0.000 1.181 317 A CA 1.968 54.006 52.037 0.001 0.000 0.627 317 A CB -0.866 18.088 19.000 -0.077 0.000 0.818 317 A HN 0.445 nan 8.150 nan 0.000 0.445 318 A N -1.055 121.777 122.820 0.021 0.000 1.969 318 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 318 A C 2.451 180.079 177.584 0.072 0.000 1.169 318 A CA 2.103 54.155 52.037 0.025 0.000 0.635 318 A CB -0.766 18.237 19.000 0.005 0.000 0.810 318 A HN 0.573 nan 8.150 nan 0.000 0.445 319 S N -0.678 115.108 115.700 0.144 0.000 2.371 319 S HA -0.005 4.465 4.470 -0.001 0.000 0.224 319 S C 1.869 176.529 174.600 0.100 0.000 1.029 319 S CA 1.225 59.520 58.200 0.160 0.000 0.978 319 S CB -0.358 63.002 63.200 0.267 0.000 0.833 319 S HN 0.491 nan 8.310 nan 0.000 0.466 320 L N 1.002 122.280 121.223 0.092 0.000 2.179 320 L HA 0.140 4.479 4.340 -0.001 0.000 0.208 320 L C 2.911 179.857 176.870 0.128 0.000 1.096 320 L CA 0.785 55.678 54.840 0.087 0.000 0.779 320 L CB -0.661 41.409 42.059 0.018 0.000 0.922 320 L HN 0.379 nan 8.230 nan 0.000 0.443 321 A N 1.277 124.116 122.820 0.031 0.000 1.873 321 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 321 A C -0.125 177.500 177.584 0.068 0.000 1.193 321 A CA 1.980 54.022 52.037 0.008 0.000 0.629 321 A CB -1.921 17.056 19.000 -0.039 0.000 0.826 321 A HN 0.283 nan 8.150 nan 0.000 0.447 322 P HA -0.117 nan 4.420 nan 0.000 0.220 322 P C 0.974 178.296 177.300 0.037 0.000 1.148 322 P CA 1.345 64.468 63.100 0.038 0.000 0.803 322 P CB -0.091 31.624 31.700 0.025 0.000 0.782 323 K N -1.056 119.371 120.400 0.045 0.000 2.031 323 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 323 K C 2.087 178.656 176.600 -0.052 0.000 1.049 323 K CA 1.187 57.459 56.287 -0.024 0.000 0.939 323 K CB -0.644 31.815 32.500 -0.067 0.000 0.717 323 K HN 0.059 nan 8.250 nan 0.000 0.438 324 F N 2.408 122.296 119.950 -0.103 0.000 2.126 324 F HA -0.207 4.320 4.527 -0.001 0.000 0.299 324 F C 2.101 177.862 175.800 -0.064 0.000 1.096 324 F CA 1.226 59.168 58.000 -0.097 0.000 1.255 324 F CB -0.474 38.456 39.000 -0.116 0.000 0.997 324 F HN 0.073 nan 8.300 nan 0.000 0.479 325 N N 0.288 119.069 118.700 0.134 0.000 2.120 325 N HA -0.181 4.558 4.740 -0.001 0.000 0.188 325 N C 1.835 177.360 175.510 0.025 0.000 1.024 325 N CA 1.156 54.249 53.050 0.071 0.000 0.852 325 N CB -0.455 38.061 38.487 0.049 0.000 1.003 325 N HN 0.125 nan 8.380 nan 0.000 0.424 326 K N 1.215 121.613 120.400 -0.002 0.000 2.057 326 K HA 0.020 4.339 4.320 -0.001 0.000 0.207 326 K C 1.781 178.343 176.600 -0.064 0.000 1.049 326 K CA 0.762 57.031 56.287 -0.030 0.000 0.931 326 K CB -0.512 31.965 32.500 -0.038 0.000 0.714 326 K HN -0.066 nan 8.250 nan 0.000 0.440 327 V N 1.217 121.074 119.914 -0.094 0.000 2.287 327 V HA -0.253 3.867 4.120 -0.001 0.000 0.248 327 V C 2.347 178.338 176.094 -0.171 0.000 1.053 327 V CA 1.959 64.170 62.300 -0.148 0.000 1.027 327 V CB -0.477 31.229 31.823 -0.196 0.000 0.646 327 V HN 0.278 nan 8.190 nan 0.000 0.447 328 L N -0.197 120.971 121.223 -0.091 0.000 2.046 328 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 328 L C 2.619 179.462 176.870 -0.044 0.000 1.077 328 L CA 1.955 56.761 54.840 -0.057 0.000 0.747 328 L CB -0.655 41.470 42.059 0.109 0.000 0.896 328 L HN 0.453 nan 8.230 nan 0.000 0.432 329 E N 0.729 120.919 120.200 -0.017 0.000 2.049 329 E HA -0.265 4.084 4.350 -0.001 0.000 0.198 329 E C 2.243 178.820 176.600 -0.037 0.000 1.007 329 E CA 1.613 58.012 56.400 -0.002 0.000 0.809 329 E CB 0.096 29.795 29.700 -0.001 0.000 0.749 329 E HN 0.325 nan 8.360 nan 0.000 0.450 330 I N 1.093 121.613 120.570 -0.085 0.000 2.252 330 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 330 I C 2.582 178.601 176.117 -0.165 0.000 1.102 330 I CA 0.870 62.114 61.300 -0.094 0.000 1.385 330 I CB -1.142 36.803 38.000 -0.092 0.000 1.064 330 I HN 0.261 nan 8.210 nan 0.000 0.414 331 L N 0.586 121.603 121.223 -0.342 0.000 2.012 331 L HA -0.282 4.057 4.340 -0.001 0.000 0.210 331 L C 2.351 178.969 176.870 -0.420 0.000 1.073 331 L CA 2.043 56.484 54.840 -0.666 0.000 0.748 331 L CB -0.650 40.514 42.059 -1.492 0.000 0.891 331 L HN 0.255 nan 8.230 nan 0.000 0.431 332 D N -0.339 119.989 120.400 -0.120 0.000 2.084 332 D HA -0.199 4.440 4.640 -0.001 0.000 0.194 332 D C 2.232 178.615 176.300 0.139 0.000 0.990 332 D CA 1.616 55.755 54.000 0.231 0.000 0.826 332 D CB 0.049 41.007 40.800 0.262 0.000 0.971 332 D HN 0.298 nan 8.370 nan 0.000 0.453 333 S N -1.045 114.694 115.700 0.066 0.000 2.428 333 S HA -0.030 4.439 4.470 -0.001 0.000 0.230 333 S C 1.950 176.602 174.600 0.088 0.000 1.014 333 S CA 0.301 58.542 58.200 0.068 0.000 0.957 333 S CB -0.137 63.089 63.200 0.044 0.000 0.784 333 S HN 0.152 nan 8.310 nan 0.000 0.499 334 R N 0.551 121.100 120.500 0.081 0.000 2.175 334 R HA 0.416 4.756 4.340 -0.001 0.000 0.202 334 R C 1.882 178.332 176.300 0.250 0.000 1.018 334 R CA 0.569 56.752 56.100 0.139 0.000 1.029 334 R CB -0.537 29.810 30.300 0.078 0.000 0.959 334 R HN 0.449 nan 8.270 nan 0.000 0.480 335 L N -0.669 120.685 121.223 0.219 0.000 2.642 335 L HA 0.304 4.644 4.340 -0.001 0.000 0.233 335 L C 2.237 179.326 176.870 0.365 0.000 1.077 335 L CA 0.361 55.403 54.840 0.336 0.000 0.879 335 L CB -0.233 41.985 42.059 0.265 0.000 1.151 335 L HN -0.024 nan 8.230 nan 0.000 0.495 336 A N 1.510 124.525 122.820 0.324 0.000 1.908 336 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 336 A C 2.140 179.777 177.584 0.089 0.000 1.181 336 A CA 2.007 54.198 52.037 0.256 0.000 0.627 336 A CB -0.491 18.644 19.000 0.225 0.000 0.818 336 A HN 0.616 nan 8.150 nan 0.000 0.445 337 E N -1.808 118.372 120.200 -0.033 0.000 2.333 337 E HA -0.211 4.138 4.350 -0.001 0.000 0.198 337 E C 1.266 177.692 176.600 -0.290 0.000 1.007 337 E CA 1.330 57.596 56.400 -0.222 0.000 0.845 337 E CB -0.402 29.068 29.700 -0.383 0.000 0.766 337 E HN 0.762 nan 8.360 nan 0.000 0.507 338 Y N 0.508 120.820 120.300 0.021 0.000 2.497 338 Y HA 0.290 4.839 4.550 -0.001 0.000 0.265 338 Y C 1.771 177.615 175.900 -0.093 0.000 1.111 338 Y CA 0.342 58.395 58.100 -0.078 0.000 1.288 338 Y CB 0.591 38.988 38.460 -0.105 0.000 1.082 338 Y HN 0.192 nan 8.280 nan 0.000 0.536 339 G N 0.740 109.599 108.800 0.097 0.000 2.249 339 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.273 339 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.273 339 G C 0.841 175.773 174.900 0.054 0.000 1.036 339 G CA 0.730 45.857 45.100 0.045 0.000 0.824 339 G HN 0.510 nan 8.290 nan 0.000 0.504 340 V N -4.533 115.445 119.914 0.107 0.000 3.431 340 V HA 0.779 4.898 4.120 -0.001 0.000 0.253 340 V C 1.083 177.247 176.094 0.117 0.000 1.184 340 V CA 1.283 63.642 62.300 0.099 0.000 1.104 340 V CB 0.237 32.108 31.823 0.081 0.000 0.799 340 V HN 1.830 nan 8.190 nan 0.000 0.462 341 A N -0.211 122.715 122.820 0.177 0.000 2.539 341 A HA 0.832 5.151 4.320 -0.001 0.000 0.296 341 A C -1.060 176.641 177.584 0.195 0.000 1.073 341 A CA -0.701 51.475 52.037 0.232 0.000 0.700 341 A CB 1.882 21.094 19.000 0.353 0.000 1.296 341 A HN 0.392 nan 8.150 nan 0.000 0.405 342 Q N -0.033 119.865 119.800 0.163 0.000 2.375 342 Q HA 0.611 4.950 4.340 -0.001 0.000 0.271 342 Q C -1.642 174.457 176.000 0.166 0.000 1.074 342 Q CA -0.393 55.388 55.803 -0.037 0.000 0.808 342 Q CB 2.521 31.229 28.738 -0.050 0.000 1.327 342 Q HN 0.779 nan 8.270 nan 0.000 0.441 343 W N -0.194 121.144 121.300 0.063 0.000 3.033 343 W HA 0.624 5.283 4.660 -0.001 0.000 0.336 343 W C -0.434 176.130 176.519 0.074 0.000 1.173 343 W CA -1.121 56.259 57.345 0.058 0.000 1.185 343 W CB 0.255 29.744 29.460 0.048 0.000 1.425 343 W HN 0.525 nan 8.180 nan 0.000 0.536 344 T N -0.762 113.945 114.554 0.255 0.000 2.898 344 T HA 0.456 4.806 4.350 -0.001 0.000 0.301 344 T C -0.587 174.273 174.700 0.266 0.000 1.049 344 T CA -0.459 61.751 62.100 0.184 0.000 1.095 344 T CB 1.271 70.184 68.868 0.074 0.000 0.976 344 T HN 0.614 nan 8.240 nan 0.000 0.539 345 V N 4.560 124.594 119.914 0.200 0.000 2.266 345 V HA 0.333 4.452 4.120 -0.001 0.000 0.266 345 V C -1.763 174.412 176.094 0.135 0.000 1.036 345 V CA -1.389 61.026 62.300 0.191 0.000 0.828 345 V CB 0.172 32.087 31.823 0.153 0.000 1.081 345 V HN 0.903 nan 8.190 nan 0.000 0.449 346 P HA 0.394 nan 4.420 nan 0.000 0.276 346 P C 0.197 177.425 177.300 -0.120 0.000 1.244 346 P CA -0.379 62.736 63.100 0.025 0.000 0.801 346 P CB 2.118 33.816 31.700 -0.003 0.000 1.006 347 A N 0.427 123.156 122.820 -0.152 0.000 2.430 347 A HA 0.591 4.911 4.320 -0.001 0.000 0.243 347 A C 0.756 177.878 177.584 -0.770 0.000 1.254 347 A CA 0.556 52.435 52.037 -0.263 0.000 0.914 347 A CB -0.352 18.656 19.000 0.014 0.000 0.998 347 A HN 0.822 nan 8.150 nan 0.000 0.515 348 G N -3.029 105.030 108.800 -1.235 0.000 2.342 348 G HA2 0.592 4.552 3.960 -0.001 0.000 0.297 348 G HA3 0.592 4.552 3.960 -0.001 0.000 0.297 348 G C 0.178 174.410 174.900 -1.113 0.000 1.313 348 G CA 0.267 44.274 45.100 -1.821 0.000 0.830 348 G HN 1.834 nan 8.290 nan 0.000 0.506 349 G N -1.568 106.850 108.800 -0.637 0.000 2.642 349 G HA2 0.039 3.998 3.960 -0.001 0.000 0.231 349 G HA3 0.039 3.998 3.960 -0.001 0.000 0.231 349 G C 0.021 174.771 174.900 -0.250 0.000 1.338 349 G CA 0.730 45.578 45.100 -0.421 0.000 0.883 349 G HN 1.473 nan 8.290 nan 0.000 0.570 350 Y N -0.367 119.602 120.300 -0.553 0.000 2.527 350 Y HA 0.580 5.130 4.550 -0.001 0.000 0.247 350 Y C 0.581 175.914 175.900 -0.944 0.000 1.138 350 Y CA -0.254 57.471 58.100 -0.625 0.000 1.228 350 Y CB 0.534 38.448 38.460 -0.911 0.000 1.252 350 Y HN 0.406 nan 8.280 nan 0.000 0.531 351 F N -0.601 119.434 119.950 0.143 0.000 2.626 351 F HA 0.586 5.112 4.527 -0.001 0.000 0.311 351 F C -0.712 175.132 175.800 0.074 0.000 1.088 351 F CA -1.638 56.372 58.000 0.017 0.000 0.949 351 F CB 1.459 40.438 39.000 -0.034 0.000 1.322 351 F HN -0.457 nan 8.300 nan 0.000 0.461 352 I N 1.031 121.707 120.570 0.176 0.000 2.433 352 I HA 0.371 4.541 4.170 -0.001 0.000 0.292 352 I C -0.512 175.678 176.117 0.122 0.000 1.001 352 I CA -0.622 60.764 61.300 0.143 0.000 1.119 352 I CB 2.043 40.088 38.000 0.075 0.000 1.289 352 I HN 0.463 nan 8.210 nan 0.000 0.438 353 S N 6.497 122.258 115.700 0.102 0.000 2.429 353 S HA 0.586 5.056 4.470 -0.001 0.000 0.302 353 S C -0.917 173.767 174.600 0.140 0.000 1.115 353 S CA -0.526 57.717 58.200 0.072 0.000 1.095 353 S CB 0.685 63.874 63.200 -0.018 0.000 0.987 353 S HN 0.417 nan 8.310 nan 0.000 0.474 354 L N 5.404 126.709 121.223 0.136 0.000 2.325 354 L HA 0.623 4.962 4.340 -0.001 0.000 0.281 354 L C -1.261 175.696 176.870 0.145 0.000 1.004 354 L CA -0.147 54.801 54.840 0.181 0.000 0.823 354 L CB 1.573 43.705 42.059 0.122 0.000 1.236 354 L HN 0.539 nan 8.230 nan 0.000 0.415 355 D N 5.183 125.680 120.400 0.161 0.000 2.256 355 D HA 0.472 5.111 4.640 -0.001 0.000 0.240 355 D C 0.049 176.412 176.300 0.105 0.000 1.062 355 D CA -0.069 53.999 54.000 0.114 0.000 0.832 355 D CB 2.324 43.187 40.800 0.104 0.000 1.135 355 D HN 0.448 nan 8.370 nan 0.000 0.484 356 V N -0.654 119.293 119.914 0.055 0.000 3.369 356 V HA 0.510 4.630 4.120 -0.001 0.000 0.301 356 V C 0.395 176.472 176.094 -0.027 0.000 1.184 356 V CA -0.841 61.476 62.300 0.028 0.000 1.013 356 V CB 0.740 32.564 31.823 0.002 0.000 1.230 356 V HN 0.222 nan 8.190 nan 0.000 0.464 357 V N 2.265 122.130 119.914 -0.082 0.000 2.557 357 V HA 0.162 4.281 4.120 -0.001 0.000 0.301 357 V C -2.061 173.884 176.094 -0.249 0.000 1.026 357 V CA -0.392 61.800 62.300 -0.179 0.000 1.137 357 V CB 0.045 31.671 31.823 -0.328 0.000 0.917 357 V HN 0.865 nan 8.190 nan 0.000 0.484 358 P HA 0.231 nan 4.420 nan 0.000 0.264 358 P C 0.893 178.034 177.300 -0.265 0.000 1.193 358 P CA 1.327 64.324 63.100 -0.171 0.000 0.763 358 P CB 0.618 32.266 31.700 -0.087 0.000 0.810 359 G N 2.174 110.868 108.800 -0.177 0.000 2.176 359 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.232 359 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.232 359 G C 0.678 175.489 174.900 -0.149 0.000 0.986 359 G CA 0.504 45.523 45.100 -0.135 0.000 0.643 359 G HN 0.676 nan 8.290 nan 0.000 0.522 360 T N -3.188 111.250 114.554 -0.195 0.000 3.043 360 T HA 0.659 5.008 4.350 -0.001 0.000 0.272 360 T C 2.231 176.868 174.700 -0.104 0.000 0.990 360 T CA 1.472 63.477 62.100 -0.159 0.000 0.897 360 T CB 0.413 69.148 68.868 -0.222 0.000 1.111 360 T HN 1.299 nan 8.240 nan 0.000 0.529 361 A N 2.689 125.456 122.820 -0.088 0.000 1.902 361 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 361 A C 2.658 180.215 177.584 -0.044 0.000 1.181 361 A CA 2.239 54.243 52.037 -0.055 0.000 0.623 361 A CB -1.186 17.787 19.000 -0.044 0.000 0.818 361 A HN 0.781 nan 8.150 nan 0.000 0.443 362 S N -0.275 115.396 115.700 -0.048 0.000 2.399 362 S HA -0.200 4.269 4.470 -0.001 0.000 0.231 362 S C 1.953 176.531 174.600 -0.037 0.000 1.022 362 S CA 1.423 59.602 58.200 -0.036 0.000 0.983 362 S CB -0.356 62.823 63.200 -0.035 0.000 0.803 362 S HN 0.504 nan 8.310 nan 0.000 0.480 363 R N 1.660 122.130 120.500 -0.051 0.000 2.075 363 R HA 0.100 4.440 4.340 -0.001 0.000 0.232 363 R C 2.043 178.305 176.300 -0.065 0.000 1.126 363 R CA 1.555 57.620 56.100 -0.060 0.000 0.963 363 R CB -1.374 28.882 30.300 -0.074 0.000 0.858 363 R HN 0.349 nan 8.270 nan 0.000 0.435 364 V N 0.937 120.814 119.914 -0.061 0.000 2.287 364 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 364 V C 2.372 178.454 176.094 -0.021 0.000 1.053 364 V CA 2.025 64.296 62.300 -0.048 0.000 1.027 364 V CB -1.058 30.743 31.823 -0.037 0.000 0.646 364 V HN 0.528 nan 8.190 nan 0.000 0.447 365 A N -0.477 122.334 122.820 -0.014 0.000 1.933 365 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 365 A C 2.303 179.892 177.584 0.008 0.000 1.175 365 A CA 2.036 54.074 52.037 0.001 0.000 0.628 365 A CB -0.491 18.509 19.000 -0.000 0.000 0.814 365 A HN 0.658 nan 8.150 nan 0.000 0.444 366 E N -0.128 120.071 120.200 -0.002 0.000 2.072 366 E HA -0.144 4.206 4.350 -0.001 0.000 0.191 366 E C 1.932 178.550 176.600 0.029 0.000 0.985 366 E CA 1.014 57.418 56.400 0.007 0.000 0.801 366 E CB -0.214 29.481 29.700 -0.009 0.000 0.750 366 E HN 0.619 nan 8.360 nan 0.000 0.452 367 L N 0.544 121.768 121.223 0.002 0.000 2.046 367 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 367 L C 2.716 179.705 176.870 0.199 0.000 1.077 367 L CA 1.152 56.012 54.840 0.033 0.000 0.747 367 L CB -0.499 41.439 42.059 -0.202 0.000 0.896 367 L HN 0.229 nan 8.230 nan 0.000 0.432 368 A N 0.068 122.957 122.820 0.115 0.000 1.902 368 A HA -0.271 4.048 4.320 -0.001 0.000 0.217 368 A C 2.396 180.033 177.584 0.088 0.000 1.181 368 A CA 2.062 54.166 52.037 0.111 0.000 0.623 368 A CB -0.481 18.552 19.000 0.056 0.000 0.818 368 A HN 0.348 nan 8.150 nan 0.000 0.443 369 K N -0.119 120.322 120.400 0.067 0.000 2.063 369 K HA -0.207 4.113 4.320 -0.001 0.000 0.208 369 K C 1.877 178.512 176.600 0.059 0.000 1.048 369 K CA 1.750 58.066 56.287 0.048 0.000 0.928 369 K CB -0.216 32.304 32.500 0.034 0.000 0.713 369 K HN 0.627 nan 8.250 nan 0.000 0.442 370 E N -0.297 119.964 120.200 0.102 0.000 2.118 370 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 370 E C 1.500 178.132 176.600 0.053 0.000 0.992 370 E CA 1.157 57.624 56.400 0.111 0.000 0.804 370 E CB -0.077 29.754 29.700 0.218 0.000 0.741 370 E HN 0.423 nan 8.360 nan 0.000 0.458 371 A N 0.052 122.907 122.820 0.060 0.000 2.278 371 A HA 0.321 4.640 4.320 -0.001 0.000 0.212 371 A C 1.486 179.050 177.584 -0.033 0.000 1.213 371 A CA 0.636 52.639 52.037 -0.056 0.000 0.840 371 A CB -0.245 18.718 19.000 -0.062 0.000 0.866 371 A HN 0.309 nan 8.150 nan 0.000 0.489 372 G N -0.772 108.025 108.800 -0.006 0.000 2.137 372 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.237 372 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.237 372 G C -0.055 174.841 174.900 -0.005 0.000 1.002 372 G CA 0.363 45.456 45.100 -0.010 0.000 0.702 372 G HN 0.526 nan 8.290 nan 0.000 0.515 373 I N 1.053 121.627 120.570 0.007 0.000 2.382 373 I HA 0.601 4.771 4.170 -0.001 0.000 0.286 373 I C 0.624 176.748 176.117 0.011 0.000 1.002 373 I CA -0.715 60.589 61.300 0.006 0.000 1.135 373 I CB 1.873 39.878 38.000 0.009 0.000 1.288 373 I HN 0.246 nan 8.210 nan 0.000 0.448 374 A N 8.191 131.014 122.820 0.006 0.000 2.347 374 A HA 0.694 5.013 4.320 -0.001 0.000 0.287 374 A C -0.464 177.125 177.584 0.009 0.000 1.199 374 A CA -0.168 51.874 52.037 0.008 0.000 0.851 374 A CB 0.188 19.192 19.000 0.006 0.000 1.118 374 A HN 0.706 nan 8.150 nan 0.000 0.525 375 L N 2.180 123.410 121.223 0.012 0.000 2.334 375 L HA 0.463 4.803 4.340 -0.001 0.000 0.273 375 L C 1.010 177.889 176.870 0.015 0.000 1.013 375 L CA -0.841 54.007 54.840 0.012 0.000 0.816 375 L CB 2.155 44.220 42.059 0.011 0.000 1.278 375 L HN 0.854 nan 8.230 nan 0.000 0.431 376 T N -0.484 114.081 114.554 0.019 0.000 2.934 376 T HA 0.194 4.544 4.350 -0.001 0.000 0.306 376 T C 0.625 175.334 174.700 0.016 0.000 1.042 376 T CA -0.464 61.646 62.100 0.017 0.000 1.145 376 T CB 0.765 69.641 68.868 0.014 0.000 0.982 376 T HN 0.707 nan 8.240 nan 0.000 0.544 377 G N 1.521 110.330 108.800 0.015 0.000 2.554 377 G HA2 0.467 4.427 3.960 -0.001 0.000 0.238 377 G HA3 0.467 4.427 3.960 -0.001 0.000 0.238 377 G C 0.404 175.318 174.900 0.024 0.000 1.259 377 G CA -0.497 44.612 45.100 0.015 0.000 0.843 377 G HN 1.301 nan 8.290 nan 0.000 0.582 378 A N 0.239 123.067 122.820 0.013 0.000 2.540 378 A HA 0.530 4.849 4.320 -0.001 0.000 0.239 378 A C 1.677 179.272 177.584 0.018 0.000 1.061 378 A CA 1.182 53.224 52.037 0.008 0.000 0.758 378 A CB -0.219 18.768 19.000 -0.023 0.000 0.991 378 A HN 2.608 nan 8.150 nan 0.000 0.502 379 G N 1.031 109.857 108.800 0.042 0.000 2.199 379 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.254 379 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.254 379 G C 1.473 176.513 174.900 0.233 0.000 0.982 379 G CA 1.172 46.327 45.100 0.090 0.000 0.632 379 G HN 1.711 nan 8.290 nan 0.000 0.529 380 S N 0.009 115.807 115.700 0.162 0.000 2.419 380 S HA 0.004 4.473 4.470 -0.001 0.000 0.235 380 S C 2.096 176.775 174.600 0.133 0.000 1.019 380 S CA 2.055 60.322 58.200 0.112 0.000 0.982 380 S CB -0.234 62.990 63.200 0.041 0.000 0.789 380 S HN 0.710 nan 8.310 nan 0.000 0.490 381 S N 0.465 116.279 115.700 0.189 0.000 2.660 381 S HA 0.329 4.799 4.470 -0.001 0.000 0.227 381 S C -0.877 173.700 174.600 -0.038 0.000 0.948 381 S CA -0.310 57.906 58.200 0.026 0.000 0.948 381 S CB -0.154 62.980 63.200 -0.110 0.000 0.779 381 S HN 0.531 nan 8.310 nan 0.000 0.487 382 Y N 0.508 120.956 120.300 0.247 0.000 2.545 382 Y HA 0.439 4.988 4.550 -0.001 0.000 0.348 382 Y C -2.762 173.165 175.900 0.044 0.000 1.002 382 Y CA -3.009 55.176 58.100 0.141 0.000 1.039 382 Y CB 0.621 39.109 38.460 0.047 0.000 1.271 382 Y HN -0.099 nan 8.280 nan 0.000 0.467 383 P HA 0.086 nan 4.420 nan 0.000 0.264 383 P C -0.102 177.214 177.300 0.027 0.000 1.183 383 P CA 0.633 63.617 63.100 -0.192 0.000 0.763 383 P CB 0.318 31.828 31.700 -0.317 0.000 0.807 384 L N 1.111 122.371 121.223 0.062 0.000 4.179 384 L HA -0.336 4.003 4.340 -0.001 0.000 0.418 384 L C 0.548 177.456 176.870 0.064 0.000 1.168 384 L CA 0.372 55.246 54.840 0.057 0.000 0.972 384 L CB -1.888 40.194 42.059 0.038 0.000 2.005 384 L HN 0.610 nan 8.230 nan 0.000 0.935 385 R N -1.525 119.037 120.500 0.104 0.000 3.641 385 R HA -0.172 4.168 4.340 -0.001 0.000 0.286 385 R C -0.048 176.292 176.300 0.067 0.000 1.153 385 R CA 1.041 57.204 56.100 0.105 0.000 0.775 385 R CB -1.201 29.137 30.300 0.063 0.000 1.215 385 R HN 0.475 nan 8.270 nan 0.000 0.474 386 Q N 1.037 120.877 119.800 0.067 0.000 2.413 386 Q HA 0.155 4.495 4.340 -0.001 0.000 0.258 386 Q C -0.839 175.087 176.000 -0.123 0.000 1.037 386 Q CA -0.505 55.288 55.803 -0.017 0.000 0.764 386 Q CB 1.782 30.517 28.738 -0.005 0.000 1.217 386 Q HN 0.056 nan 8.270 nan 0.000 0.490 387 D N 4.172 124.366 120.400 -0.343 0.000 2.347 387 D HA 0.180 4.820 4.640 -0.001 0.000 0.235 387 D C -1.484 174.600 176.300 -0.361 0.000 1.149 387 D CA -1.992 51.541 54.000 -0.779 0.000 0.850 387 D CB 1.391 41.615 40.800 -0.960 0.000 1.061 387 D HN 0.136 nan 8.370 nan 0.000 0.487 388 P HA -0.055 nan 4.420 nan 0.000 0.226 388 P C 0.356 177.593 177.300 -0.104 0.000 1.153 388 P CA 0.807 63.837 63.100 -0.117 0.000 0.777 388 P CB 0.469 32.136 31.700 -0.055 0.000 0.794 389 E N -1.012 119.107 120.200 -0.135 0.000 2.476 389 E HA 0.020 4.369 4.350 -0.001 0.000 0.199 389 E C 0.128 176.662 176.600 -0.111 0.000 1.021 389 E CA -0.285 56.059 56.400 -0.093 0.000 0.907 389 E CB -0.420 29.245 29.700 -0.059 0.000 0.974 389 E HN 0.016 nan 8.360 nan 0.000 0.489 390 N N 1.795 120.403 118.700 -0.153 0.000 2.686 390 N HA -0.237 4.503 4.740 -0.001 0.000 0.261 390 N C 0.355 175.800 175.510 -0.109 0.000 1.001 390 N CA 1.267 54.238 53.050 -0.132 0.000 0.764 390 N CB -0.671 37.756 38.487 -0.099 0.000 0.898 390 N HN 0.474 nan 8.380 nan 0.000 0.544 391 K N -1.438 118.902 120.400 -0.099 0.000 2.511 391 K HA 0.094 4.414 4.320 -0.001 0.000 0.206 391 K C 0.331 176.931 176.600 -0.000 0.000 1.333 391 K CA -0.418 55.838 56.287 -0.051 0.000 0.957 391 K CB 0.185 32.666 32.500 -0.031 0.000 1.172 391 K HN 0.224 nan 8.250 nan 0.000 0.547 392 N N 1.497 120.210 118.700 0.022 0.000 2.473 392 N HA 0.301 5.041 4.740 -0.001 0.000 0.291 392 N C -1.255 174.310 175.510 0.092 0.000 1.083 392 N CA -0.338 52.776 53.050 0.108 0.000 0.951 392 N CB 0.947 39.595 38.487 0.268 0.000 1.164 392 N HN 0.127 nan 8.380 nan 0.000 0.480 393 L N 2.152 123.425 121.223 0.083 0.000 2.431 393 L HA 0.470 4.809 4.340 -0.001 0.000 0.266 393 L C 0.007 176.910 176.870 0.054 0.000 0.978 393 L CA -0.830 54.045 54.840 0.060 0.000 0.822 393 L CB 2.549 44.631 42.059 0.038 0.000 1.310 393 L HN 0.464 nan 8.230 nan 0.000 0.409 394 R N 2.645 123.166 120.500 0.034 0.000 2.312 394 R HA 0.727 5.067 4.340 -0.001 0.000 0.311 394 R C -1.475 174.857 176.300 0.054 0.000 1.004 394 R CA -0.448 55.664 56.100 0.019 0.000 0.902 394 R CB 0.894 31.154 30.300 -0.067 0.000 1.073 394 R HN 0.557 nan 8.270 nan 0.000 0.457 395 L N 3.324 124.598 121.223 0.086 0.000 2.341 395 L HA 0.601 4.941 4.340 -0.001 0.000 0.278 395 L C -0.442 176.491 176.870 0.104 0.000 1.005 395 L CA -0.941 53.929 54.840 0.049 0.000 0.818 395 L CB 2.114 44.153 42.059 -0.033 0.000 1.259 395 L HN 0.715 nan 8.230 nan 0.000 0.418 396 A N 3.944 126.795 122.820 0.052 0.000 2.399 396 A HA 0.631 4.950 4.320 -0.001 0.000 0.327 396 A C -2.142 175.313 177.584 -0.214 0.000 1.367 396 A CA -1.238 50.791 52.037 -0.014 0.000 0.842 396 A CB 0.390 19.485 19.000 0.157 0.000 1.142 396 A HN 0.525 nan 8.150 nan 0.000 0.495 397 P HA -0.063 nan 4.420 nan 0.000 0.236 397 P C 1.552 178.645 177.300 -0.346 0.000 1.177 397 P CA 1.265 64.076 63.100 -0.481 0.000 0.773 397 P CB 0.284 31.444 31.700 -0.900 0.000 0.878 398 S N -0.664 114.847 115.700 -0.316 0.000 2.383 398 S HA -0.113 4.356 4.470 -0.001 0.000 0.227 398 S C 1.770 176.317 174.600 -0.088 0.000 1.026 398 S CA 0.794 58.867 58.200 -0.213 0.000 0.981 398 S CB -1.311 61.753 63.200 -0.226 0.000 0.818 398 S HN 0.021 nan 8.310 nan 0.000 0.472 399 L N 2.468 123.656 121.223 -0.058 0.000 2.084 399 L HA 0.398 4.738 4.340 -0.001 0.000 0.202 399 L C -2.177 174.674 176.870 -0.032 0.000 1.074 399 L CA 0.411 55.239 54.840 -0.020 0.000 0.757 399 L CB -1.305 40.756 42.059 0.003 0.000 0.918 399 L HN 0.153 nan 8.230 nan 0.000 0.444 400 P HA 0.219 nan 4.420 nan 0.000 0.274 400 P C -2.627 174.648 177.300 -0.041 0.000 1.237 400 P CA -1.530 61.546 63.100 -0.040 0.000 0.793 400 P CB -0.231 31.441 31.700 -0.047 0.000 0.977 401 P HA -0.050 nan 4.420 nan 0.000 0.272 401 P C 1.060 178.340 177.300 -0.033 0.000 1.230 401 P CA -0.086 62.998 63.100 -0.027 0.000 0.788 401 P CB 0.541 32.229 31.700 -0.020 0.000 0.949 402 V N -0.353 119.545 119.914 -0.027 0.000 2.469 402 V HA -0.256 3.864 4.120 -0.001 0.000 0.251 402 V C 1.860 177.936 176.094 -0.030 0.000 1.064 402 V CA 1.947 64.229 62.300 -0.030 0.000 1.066 402 V CB -1.706 30.106 31.823 -0.018 0.000 0.667 402 V HN 0.326 nan 8.190 nan 0.000 0.461 403 E N 0.777 120.963 120.200 -0.023 0.000 2.106 403 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 403 E C 2.247 178.831 176.600 -0.027 0.000 0.984 403 E CA 1.628 58.014 56.400 -0.022 0.000 0.806 403 E CB -0.338 29.352 29.700 -0.017 0.000 0.750 403 E HN 0.777 nan 8.360 nan 0.000 0.458 404 E N 0.250 120.433 120.200 -0.030 0.000 2.072 404 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 404 E C 2.060 178.635 176.600 -0.042 0.000 0.985 404 E CA 0.665 57.045 56.400 -0.033 0.000 0.801 404 E CB -0.098 29.583 29.700 -0.032 0.000 0.750 404 E HN 0.230 nan 8.360 nan 0.000 0.452 405 L N 0.840 122.032 121.223 -0.051 0.000 2.083 405 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 405 L C 2.626 179.460 176.870 -0.061 0.000 1.083 405 L CA 1.239 56.038 54.840 -0.068 0.000 0.752 405 L CB -0.347 41.660 42.059 -0.086 0.000 0.899 405 L HN 0.176 nan 8.230 nan 0.000 0.433 406 E N 0.158 120.329 120.200 -0.049 0.000 2.031 406 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 406 E C 2.200 178.777 176.600 -0.037 0.000 0.994 406 E CA 1.682 58.056 56.400 -0.042 0.000 0.800 406 E CB 0.080 29.761 29.700 -0.030 0.000 0.752 406 E HN 0.220 nan 8.360 nan 0.000 0.447 407 V N 1.504 121.398 119.914 -0.033 0.000 2.343 407 V HA -0.151 3.969 4.120 -0.001 0.000 0.247 407 V C 1.549 177.625 176.094 -0.030 0.000 1.051 407 V CA 1.153 63.436 62.300 -0.029 0.000 1.036 407 V CB -0.842 30.965 31.823 -0.027 0.000 0.654 407 V HN 0.427 nan 8.190 nan 0.000 0.451 411 G N 0.985 109.785 108.800 -0.001 0.000 2.421 411 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.216 411 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.216 411 G C 1.621 176.547 174.900 0.044 0.000 1.171 411 G CA 1.475 46.590 45.100 0.024 0.000 0.775 411 G HN 0.271 nan 8.290 nan 0.000 0.543 412 V N 1.700 121.622 119.914 0.013 0.000 2.332 412 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 412 V C 3.348 179.445 176.094 0.005 0.000 1.055 412 V CA 2.091 64.396 62.300 0.007 0.000 1.038 412 V CB -0.923 30.886 31.823 -0.023 0.000 0.651 412 V HN 0.487 nan 8.190 nan 0.000 0.450 413 A N -0.433 122.381 122.820 -0.009 0.000 1.908 413 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 413 A C 2.400 180.004 177.584 0.033 0.000 1.181 413 A CA 2.584 54.620 52.037 -0.001 0.000 0.627 413 A CB -1.008 17.987 19.000 -0.008 0.000 0.818 413 A HN 0.503 nan 8.150 nan 0.000 0.445 414 T N -0.763 113.823 114.554 0.054 0.000 2.746 414 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 414 T C 1.898 176.639 174.700 0.068 0.000 1.039 414 T CA 1.597 63.744 62.100 0.079 0.000 1.142 414 T CB -0.653 68.288 68.868 0.123 0.000 0.866 414 T HN 0.602 nan 8.240 nan 0.000 0.444 415 C N 0.920 120.264 119.300 0.073 0.000 2.425 415 C HA 0.007 4.467 4.460 -0.001 0.000 0.277 415 C C 2.827 177.793 174.990 -0.041 0.000 1.280 415 C CA 0.014 59.032 59.018 -0.001 0.000 1.744 415 C CB -1.198 26.565 27.740 0.038 0.000 1.989 415 C HN 0.355 nan 8.230 nan 0.000 0.491 416 V N 1.094 121.002 119.914 -0.011 0.000 2.287 416 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 416 V C 2.341 178.426 176.094 -0.015 0.000 1.053 416 V CA 1.975 64.266 62.300 -0.014 0.000 1.027 416 V CB -0.612 31.218 31.823 0.012 0.000 0.646 416 V HN 0.555 nan 8.190 nan 0.000 0.447 417 L N -0.973 120.254 121.223 0.005 0.000 2.093 417 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 417 L C 2.386 179.290 176.870 0.056 0.000 1.085 417 L CA 1.011 55.874 54.840 0.038 0.000 0.755 417 L CB -0.505 41.589 42.059 0.057 0.000 0.904 417 L HN 0.342 nan 8.230 nan 0.000 0.435 418 L N 0.148 121.355 121.223 -0.027 0.000 2.056 418 L HA -0.080 4.260 4.340 -0.001 0.000 0.207 418 L C 2.618 179.416 176.870 -0.119 0.000 1.078 418 L CA 1.972 56.763 54.840 -0.082 0.000 0.749 418 L CB -0.746 41.196 42.059 -0.196 0.000 0.901 418 L HN 0.119 nan 8.230 nan 0.000 0.433 419 A N -0.325 122.419 122.820 -0.127 0.000 1.902 419 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 419 A C 2.459 179.970 177.584 -0.122 0.000 1.181 419 A CA 1.867 53.826 52.037 -0.130 0.000 0.623 419 A CB -1.199 17.729 19.000 -0.120 0.000 0.818 419 A HN 0.585 nan 8.150 nan 0.000 0.443 420 A N -0.141 122.624 122.820 -0.091 0.000 1.902 420 A HA 0.142 4.461 4.320 -0.001 0.000 0.217 420 A C 2.508 180.085 177.584 -0.013 0.000 1.181 420 A CA 2.148 54.134 52.037 -0.084 0.000 0.623 420 A CB -1.015 17.987 19.000 0.002 0.000 0.818 420 A HN 1.071 nan 8.150 nan 0.000 0.443 421 A N -0.198 122.634 122.820 0.020 0.000 1.902 421 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 421 A C 1.904 179.325 177.584 -0.273 0.000 1.181 421 A CA 1.669 53.712 52.037 0.009 0.000 0.623 421 A CB -0.554 18.511 19.000 0.109 0.000 0.818 421 A HN 0.641 nan 8.150 nan 0.000 0.443 422 E N -1.439 118.524 120.200 -0.395 0.000 2.085 422 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 422 E C 1.951 178.441 176.600 -0.184 0.000 0.994 422 E CA 1.501 57.676 56.400 -0.375 0.000 0.801 422 E CB -0.306 29.259 29.700 -0.225 0.000 0.743 422 E HN 0.881 nan 8.360 nan 0.000 0.453 423 H N -0.615 118.292 119.070 -0.271 0.000 2.321 423 H HA -0.164 4.392 4.556 -0.001 0.000 0.300 423 H C 1.443 176.597 175.328 -0.290 0.000 1.087 423 H CA 1.780 57.630 56.048 -0.329 0.000 1.319 423 H CB -0.009 29.446 29.762 -0.512 0.000 1.379 423 H HN 0.149 nan 8.280 nan 0.000 0.501 424 Y N -0.127 120.169 120.300 -0.007 0.000 2.475 424 Y HA 0.314 4.864 4.550 -0.001 0.000 0.289 424 Y C 1.657 177.533 175.900 -0.039 0.000 1.121 424 Y CA 0.361 58.442 58.100 -0.032 0.000 1.257 424 Y CB -0.384 38.081 38.460 0.008 0.000 1.026 424 Y HN 0.295 nan 8.280 nan 0.000 0.555 425 A N 0.000 122.870 122.820 0.083 0.000 2.254 425 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 425 A CA 0.000 52.088 52.037 0.085 0.000 0.836 425 A CB 0.000 19.064 19.000 0.106 0.000 0.831 425 A HN 0.000 nan 8.150 nan 0.000 0.486