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 2pee_1_A DATA FIRST_RESID 36 DATA SEQUENCE VQAANLMDRI KANPVSEKNI DEKFIYNTAD FSIELFKNSI DDKENSLISP DATA SEQUENCE LSAMLALAMT ANGADNETLA QMEKALGKDI SIEDLNKYLY TYMKKLPNEE DATA SEQUENCE KSKLTIANSI WFKENDFMPS KDFLQIIADY YKADIFKAAF DSSTVSDINN DATA SEQUENCE WVKSKTNGMI DKILNKIDPE DVMYLINAVA FDAEWETVYE KASVHEDIFT DATA SEQUENCE DVYGNRQKVE FMNSEENLYI EEENAIGFVK PYAKNHYSFV AILPDENISV DATA SEQUENCE NEYIKTLTGQ KFIDLIKNAK ITLVRASLPK FKYEYTIKMN ETLESLGMTD DATA SEQUENCE AFLPDKADFS KLGKSDIGNL YISEVLHKTF ISVDELGTKA GAVTSVDITA DATA SEQUENCE AGIPVNFKTV KLNRPFIFAI IDNSTNLPIF IGTVLSL 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.146 176.094 0.087 0.000 1.182 36 V CA 0.000 62.361 62.300 0.102 0.000 1.235 36 V CB 0.000 31.904 31.823 0.135 0.000 1.184 37 Q N -0.578 119.279 119.800 0.094 0.000 2.010 37 Q HA 0.862 5.202 4.340 -0.002 0.000 0.215 37 Q C 1.082 177.150 176.000 0.113 0.000 0.697 37 Q CA 1.690 57.547 55.803 0.091 0.000 0.855 37 Q CB 0.029 28.814 28.738 0.077 0.000 1.235 37 Q HN 2.941 nan 8.270 nan 0.000 0.442 38 A N 0.658 123.554 122.820 0.127 0.000 2.386 38 A HA 0.782 5.101 4.320 -0.002 0.000 0.246 38 A C 0.645 178.334 177.584 0.175 0.000 1.089 38 A CA 0.361 52.489 52.037 0.150 0.000 0.790 38 A CB 0.120 19.183 19.000 0.105 0.000 1.042 38 A HN 1.598 nan 8.150 nan 0.000 0.497 39 A N 1.467 124.410 122.820 0.206 0.000 2.271 39 A HA 0.518 4.838 4.320 -0.002 0.000 0.317 39 A C 0.018 177.712 177.584 0.183 0.000 1.245 39 A CA -0.677 51.469 52.037 0.181 0.000 0.857 39 A CB 0.160 19.230 19.000 0.117 0.000 1.175 39 A HN 0.768 nan 8.150 nan 0.000 0.512 40 N N 2.842 121.604 118.700 0.103 0.000 2.405 40 N HA 0.115 4.854 4.740 -0.002 0.000 0.260 40 N C 0.823 176.233 175.510 -0.166 0.000 1.152 40 N CA -0.104 52.795 53.050 -0.252 0.000 0.948 40 N CB 0.375 38.725 38.487 -0.228 0.000 1.111 40 N HN 0.661 nan 8.380 nan 0.000 0.485 41 L N 2.527 123.638 121.223 -0.186 0.000 2.275 41 L HA -0.103 4.236 4.340 -0.002 0.000 0.215 41 L C 1.830 178.649 176.870 -0.085 0.000 1.119 41 L CA 0.685 55.480 54.840 -0.075 0.000 0.790 41 L CB -0.153 41.902 42.059 -0.007 0.000 0.919 41 L HN 0.548 nan 8.230 nan 0.000 0.443 42 M N -1.117 118.397 119.600 -0.144 0.000 2.492 42 M HA -0.085 4.394 4.480 -0.002 0.000 0.262 42 M C 1.474 177.732 176.300 -0.070 0.000 1.090 42 M CA 0.932 56.168 55.300 -0.107 0.000 1.110 42 M CB -0.896 31.623 32.600 -0.134 0.000 1.407 42 M HN 0.136 nan 8.290 nan 0.000 0.470 43 D N 0.498 120.860 120.400 -0.064 0.000 2.190 43 D HA -0.203 4.436 4.640 -0.002 0.000 0.200 43 D C 2.075 178.361 176.300 -0.024 0.000 0.992 43 D CA 1.215 55.197 54.000 -0.031 0.000 0.854 43 D CB -0.213 40.578 40.800 -0.014 0.000 0.936 43 D HN 0.273 nan 8.370 nan 0.000 0.462 44 R N -0.291 120.193 120.500 -0.028 0.000 2.153 44 R HA 0.038 4.378 4.340 -0.002 0.000 0.218 44 R C 0.443 176.727 176.300 -0.026 0.000 1.072 44 R CA 0.419 56.506 56.100 -0.023 0.000 0.990 44 R CB 0.255 30.541 30.300 -0.022 0.000 0.889 44 R HN 0.008 nan 8.270 nan 0.000 0.452 45 I N 1.770 122.321 120.570 -0.033 0.000 2.353 45 I HA 0.188 4.357 4.170 -0.002 0.000 0.293 45 I C -0.310 175.785 176.117 -0.037 0.000 0.992 45 I CA -0.332 60.946 61.300 -0.036 0.000 1.268 45 I CB 1.547 39.522 38.000 -0.043 0.000 1.387 45 I HN 0.046 nan 8.210 nan 0.000 0.478 46 K N 4.511 124.888 120.400 -0.038 0.000 2.265 46 K HA 0.574 4.893 4.320 -0.002 0.000 0.267 46 K C -0.184 176.381 176.600 -0.058 0.000 0.994 46 K CA -0.589 55.674 56.287 -0.041 0.000 0.860 46 K CB 2.002 34.481 32.500 -0.035 0.000 1.099 46 K HN 0.743 nan 8.250 nan 0.000 0.448 47 A N 4.001 126.782 122.820 -0.064 0.000 2.565 47 A HA -0.012 4.307 4.320 -0.002 0.000 0.237 47 A C -0.065 177.453 177.584 -0.110 0.000 1.053 47 A CA 0.002 51.980 52.037 -0.098 0.000 0.755 47 A CB -0.040 18.907 19.000 -0.088 0.000 0.980 47 A HN 0.714 nan 8.150 nan 0.000 0.506 48 N N 2.498 121.108 118.700 -0.150 0.000 2.508 48 N HA 0.445 5.184 4.740 -0.002 0.000 0.285 48 N C -2.707 172.685 175.510 -0.197 0.000 1.144 48 N CA -1.344 51.617 53.050 -0.148 0.000 0.978 48 N CB 0.171 38.571 38.487 -0.144 0.000 1.180 48 N HN 0.405 nan 8.380 nan 0.000 0.484 49 P HA 0.023 nan 4.420 nan 0.000 0.266 49 P C -0.329 176.831 177.300 -0.233 0.000 1.195 49 P CA -0.117 62.887 63.100 -0.160 0.000 0.768 49 P CB 0.483 32.126 31.700 -0.096 0.000 0.838 50 V N -0.652 119.076 119.914 -0.310 0.000 2.914 50 V HA 0.557 4.676 4.120 -0.002 0.000 0.314 50 V C -0.015 175.969 176.094 -0.183 0.000 1.084 50 V CA -0.955 61.140 62.300 -0.342 0.000 0.963 50 V CB 1.821 33.216 31.823 -0.713 0.000 1.025 50 V HN 0.404 nan 8.190 nan 0.000 0.432 51 S N 2.166 117.812 115.700 -0.091 0.000 2.533 51 S HA 0.210 4.679 4.470 -0.002 0.000 0.282 51 S C 0.071 174.676 174.600 0.009 0.000 1.304 51 S CA -0.235 57.947 58.200 -0.031 0.000 1.063 51 S CB -0.012 63.175 63.200 -0.022 0.000 0.881 51 S HN 0.838 nan 8.310 nan 0.000 0.493 52 E N 2.046 122.279 120.200 0.056 0.000 2.338 52 E HA 0.118 4.467 4.350 -0.002 0.000 0.272 52 E C -0.127 176.482 176.600 0.016 0.000 1.029 52 E CA -0.064 56.399 56.400 0.105 0.000 0.872 52 E CB 0.723 30.486 29.700 0.105 0.000 1.015 52 E HN 0.346 nan 8.360 nan 0.000 0.417 53 K N 3.277 123.660 120.400 -0.028 0.000 2.265 53 K HA 0.160 4.479 4.320 -0.002 0.000 0.267 53 K C -0.640 175.924 176.600 -0.060 0.000 0.994 53 K CA -0.768 55.433 56.287 -0.144 0.000 0.860 53 K CB 0.653 32.901 32.500 -0.419 0.000 1.099 53 K HN 0.329 nan 8.250 nan 0.000 0.448 54 N N 4.187 122.888 118.700 0.002 0.000 2.411 54 N HA -0.029 4.710 4.740 -0.002 0.000 0.261 54 N C 0.047 175.672 175.510 0.192 0.000 1.248 54 N CA 0.136 53.234 53.050 0.081 0.000 0.885 54 N CB 0.315 38.848 38.487 0.077 0.000 1.062 54 N HN 0.466 nan 8.380 nan 0.000 0.471 55 I N 2.579 123.261 120.570 0.186 0.000 2.741 55 I HA -0.124 4.045 4.170 -0.002 0.000 0.288 55 I C 0.827 177.070 176.117 0.210 0.000 1.192 55 I CA 0.358 61.778 61.300 0.199 0.000 1.426 55 I CB -0.725 37.395 38.000 0.200 0.000 1.367 55 I HN 0.564 nan 8.210 nan 0.000 0.563 56 D N 3.791 124.321 120.400 0.217 0.000 2.636 56 D HA 0.244 4.883 4.640 -0.002 0.000 0.275 56 D C 0.448 176.829 176.300 0.134 0.000 1.130 56 D CA -0.651 53.452 54.000 0.172 0.000 1.031 56 D CB 0.617 41.535 40.800 0.197 0.000 1.451 56 D HN 0.276 nan 8.370 nan 0.000 0.505 57 E N -0.354 119.908 120.200 0.104 0.000 2.153 57 E HA -0.158 4.192 4.350 -0.002 0.000 0.194 57 E C 1.656 178.301 176.600 0.075 0.000 0.988 57 E CA 1.338 57.789 56.400 0.085 0.000 0.811 57 E CB 0.058 29.798 29.700 0.066 0.000 0.746 57 E HN 0.471 nan 8.360 nan 0.000 0.466 58 K N -0.624 119.812 120.400 0.060 0.000 2.057 58 K HA -0.173 4.146 4.320 -0.002 0.000 0.207 58 K C 2.027 178.633 176.600 0.011 0.000 1.049 58 K CA 1.381 57.691 56.287 0.038 0.000 0.931 58 K CB -0.267 32.262 32.500 0.049 0.000 0.714 58 K HN 0.208 nan 8.250 nan 0.000 0.440 59 F N 1.534 121.316 119.950 -0.280 0.000 2.146 59 F HA -0.077 4.449 4.527 -0.001 0.000 0.298 59 F C 1.711 177.366 175.800 -0.241 0.000 1.096 59 F CA 1.105 58.829 58.000 -0.460 0.000 1.275 59 F CB -0.116 38.284 39.000 -1.000 0.000 1.008 59 F HN -0.057 nan 8.300 nan 0.000 0.480 60 I N -0.380 120.076 120.570 -0.190 0.000 2.194 60 I HA -0.349 3.820 4.170 -0.002 0.000 0.246 60 I C 2.357 178.368 176.117 -0.178 0.000 1.093 60 I CA 2.047 63.208 61.300 -0.231 0.000 1.355 60 I CB -0.843 37.149 38.000 -0.013 0.000 1.046 60 I HN 0.306 nan 8.210 nan 0.000 0.413 61 Y N 1.987 122.188 120.300 -0.165 0.000 2.163 61 Y HA -0.272 4.277 4.550 -0.002 0.000 0.288 61 Y C 2.337 178.155 175.900 -0.138 0.000 1.136 61 Y CA 1.879 59.914 58.100 -0.109 0.000 1.147 61 Y CB -0.243 38.183 38.460 -0.057 0.000 0.987 61 Y HN 0.125 nan 8.280 nan 0.000 0.509 62 N N -0.570 118.141 118.700 0.019 0.000 2.166 62 N HA -0.150 4.590 4.740 -0.002 0.000 0.186 62 N C 1.691 177.072 175.510 -0.216 0.000 1.019 62 N CA 2.117 55.128 53.050 -0.066 0.000 0.856 62 N CB -0.502 37.961 38.487 -0.039 0.000 0.993 62 N HN 0.371 nan 8.380 nan 0.000 0.426 63 T N -0.259 114.041 114.554 -0.423 0.000 2.857 63 T HA 0.056 4.405 4.350 -0.002 0.000 0.266 63 T C 1.894 176.461 174.700 -0.222 0.000 1.048 63 T CA 1.049 62.899 62.100 -0.416 0.000 1.139 63 T CB -0.331 68.029 68.868 -0.847 0.000 0.874 63 T HN 0.296 nan 8.240 nan 0.000 0.455 64 A N 1.664 124.333 122.820 -0.252 0.000 1.902 64 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 64 A C 2.057 179.515 177.584 -0.209 0.000 1.181 64 A CA 2.059 53.985 52.037 -0.184 0.000 0.623 64 A CB -0.886 18.033 19.000 -0.134 0.000 0.818 64 A HN 0.500 nan 8.150 nan 0.000 0.443 65 D N -1.375 118.850 120.400 -0.291 0.000 2.092 65 D HA -0.201 4.438 4.640 -0.002 0.000 0.193 65 D C 1.668 177.893 176.300 -0.126 0.000 0.994 65 D CA 1.728 55.571 54.000 -0.261 0.000 0.828 65 D CB -0.255 40.343 40.800 -0.338 0.000 0.963 65 D HN 0.385 nan 8.370 nan 0.000 0.450 66 F N 0.823 120.662 119.950 -0.185 0.000 2.091 66 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 66 F C 2.421 178.145 175.800 -0.128 0.000 1.103 66 F CA 1.871 59.794 58.000 -0.128 0.000 1.228 66 F CB -0.484 38.449 39.000 -0.111 0.000 0.984 66 F HN -0.082 nan 8.300 nan 0.000 0.477 67 S N 0.940 116.603 115.700 -0.062 0.000 2.356 67 S HA -0.159 4.310 4.470 -0.002 0.000 0.223 67 S C 2.007 176.448 174.600 -0.265 0.000 1.032 67 S CA 1.439 59.541 58.200 -0.164 0.000 1.005 67 S CB -0.418 62.709 63.200 -0.122 0.000 0.867 67 S HN 0.309 nan 8.310 nan 0.000 0.449 68 I N 1.874 122.294 120.570 -0.250 0.000 2.252 68 I HA -0.056 4.113 4.170 -0.002 0.000 0.245 68 I C 2.446 178.467 176.117 -0.160 0.000 1.102 68 I CA 1.122 62.310 61.300 -0.185 0.000 1.385 68 I CB -1.486 36.406 38.000 -0.181 0.000 1.064 68 I HN 0.208 nan 8.210 nan 0.000 0.414 69 E N 0.736 120.802 120.200 -0.224 0.000 2.085 69 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 69 E C 2.225 178.657 176.600 -0.281 0.000 0.994 69 E CA 1.021 57.283 56.400 -0.230 0.000 0.801 69 E CB -0.614 28.957 29.700 -0.215 0.000 0.743 69 E HN 0.319 nan 8.360 nan 0.000 0.453 70 L N 0.354 121.318 121.223 -0.431 0.000 2.046 70 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 70 L C 2.238 178.993 176.870 -0.192 0.000 1.077 70 L CA 1.374 55.968 54.840 -0.410 0.000 0.747 70 L CB -0.589 41.094 42.059 -0.627 0.000 0.896 70 L HN 0.037 nan 8.230 nan 0.000 0.432 71 F N 1.284 121.047 119.950 -0.311 0.000 2.102 71 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 71 F C 2.405 178.081 175.800 -0.206 0.000 1.105 71 F CA 2.253 60.100 58.000 -0.254 0.000 1.239 71 F CB -0.495 38.334 39.000 -0.285 0.000 0.991 71 F HN 0.263 nan 8.300 nan 0.000 0.474 72 K N -0.810 119.377 120.400 -0.355 0.000 2.366 72 K HA -0.037 4.282 4.320 -0.002 0.000 0.198 72 K C 0.919 177.336 176.600 -0.305 0.000 1.044 72 K CA 1.144 57.169 56.287 -0.438 0.000 0.973 72 K CB -0.554 31.767 32.500 -0.298 0.000 0.767 72 K HN 0.275 nan 8.250 nan 0.000 0.475 73 N N 1.537 120.097 118.700 -0.234 0.000 2.313 73 N HA 0.007 4.746 4.740 -0.002 0.000 0.207 73 N C 0.075 175.492 175.510 -0.155 0.000 1.141 73 N CA 0.584 53.529 53.050 -0.174 0.000 0.830 73 N CB 0.855 39.255 38.487 -0.145 0.000 1.008 73 N HN 0.398 nan 8.380 nan 0.000 0.481 74 S N -1.115 114.470 115.700 -0.192 0.000 3.067 74 S HA 0.253 4.722 4.470 -0.002 0.000 0.253 74 S C 0.241 174.748 174.600 -0.154 0.000 0.942 74 S CA -0.509 57.617 58.200 -0.123 0.000 1.197 74 S CB -0.438 62.724 63.200 -0.064 0.000 1.143 74 S HN 0.049 nan 8.310 nan 0.000 0.638 75 I N 2.619 123.020 120.570 -0.282 0.000 2.710 75 I HA 0.186 4.356 4.170 -0.002 0.000 0.286 75 I C 0.380 176.407 176.117 -0.150 0.000 1.181 75 I CA 0.112 61.225 61.300 -0.312 0.000 1.430 75 I CB 0.266 38.046 38.000 -0.367 0.000 1.367 75 I HN 0.248 nan 8.210 nan 0.000 0.577 76 D N 5.198 125.531 120.400 -0.113 0.000 2.225 76 D HA 0.060 4.699 4.640 -0.002 0.000 0.248 76 D C 0.196 176.466 176.300 -0.049 0.000 1.096 76 D CA -0.373 53.614 54.000 -0.022 0.000 0.863 76 D CB 1.518 42.345 40.800 0.045 0.000 1.156 76 D HN 0.490 nan 8.370 nan 0.000 0.450 77 D N 3.169 123.554 120.400 -0.025 0.000 2.120 77 D HA -0.098 4.541 4.640 -0.002 0.000 0.202 77 D C 1.693 177.976 176.300 -0.029 0.000 0.972 77 D CA 1.337 55.315 54.000 -0.037 0.000 0.837 77 D CB 0.152 40.940 40.800 -0.021 0.000 0.989 77 D HN 0.548 nan 8.370 nan 0.000 0.469 78 K N 0.446 120.865 120.400 0.032 0.000 2.352 78 K HA 0.180 4.499 4.320 -0.002 0.000 0.194 78 K C 0.911 177.582 176.600 0.119 0.000 1.038 78 K CA 0.457 56.810 56.287 0.110 0.000 1.023 78 K CB 0.343 32.943 32.500 0.166 0.000 0.840 78 K HN 0.171 nan 8.250 nan 0.000 0.519 79 E N 0.092 120.325 120.200 0.057 0.000 2.393 79 E HA 0.315 4.664 4.350 -0.002 0.000 0.273 79 E C -1.335 175.224 176.600 -0.067 0.000 0.918 79 E CA -1.163 55.258 56.400 0.036 0.000 0.773 79 E CB 1.363 31.120 29.700 0.096 0.000 1.275 79 E HN 0.268 nan 8.360 nan 0.000 0.451 80 N N 1.187 119.774 118.700 -0.188 0.000 2.359 80 N HA 0.033 4.772 4.740 -0.002 0.000 0.261 80 N C -0.853 174.443 175.510 -0.356 0.000 1.267 80 N CA 0.278 53.086 53.050 -0.403 0.000 0.864 80 N CB 0.457 38.389 38.487 -0.925 0.000 1.063 80 N HN 0.403 nan 8.380 nan 0.000 0.474 81 S N 1.200 116.692 115.700 -0.347 0.000 2.600 81 S HA 0.813 5.282 4.470 -0.002 0.000 0.300 81 S C -0.807 173.680 174.600 -0.190 0.000 1.087 81 S CA -0.910 56.832 58.200 -0.762 0.000 0.965 81 S CB 2.078 64.745 63.200 -0.888 0.000 1.089 81 S HN 0.397 nan 8.310 nan 0.000 0.496 82 L N 1.460 122.544 121.223 -0.232 0.000 2.565 82 L HA 0.763 5.102 4.340 -0.002 0.000 0.261 82 L C -1.588 175.417 176.870 0.224 0.000 0.932 82 L CA -0.535 54.377 54.840 0.121 0.000 0.878 82 L CB 1.666 43.908 42.059 0.306 0.000 1.333 82 L HN 0.991 nan 8.230 nan 0.000 0.409 83 I N 0.376 121.057 120.570 0.185 0.000 2.969 83 I HA 0.750 4.919 4.170 -0.002 0.000 0.307 83 I C -0.887 175.342 176.117 0.186 0.000 1.149 83 I CA -0.758 60.707 61.300 0.275 0.000 1.008 83 I CB 2.387 40.446 38.000 0.099 0.000 1.232 83 I HN 0.554 nan 8.210 nan 0.000 0.435 84 S N 3.669 119.539 115.700 0.282 0.000 2.528 84 S HA 0.530 4.999 4.470 -0.002 0.000 0.303 84 S C -1.963 172.674 174.600 0.062 0.000 1.123 84 S CA -1.482 56.701 58.200 -0.027 0.000 1.138 84 S CB 0.726 63.767 63.200 -0.265 0.000 0.984 84 S HN 0.567 nan 8.310 nan 0.000 0.474 85 P HA -0.087 nan 4.420 nan 0.000 0.216 85 P C 1.578 178.979 177.300 0.168 0.000 1.150 85 P CA 0.355 63.500 63.100 0.076 0.000 0.837 85 P CB 0.102 31.797 31.700 -0.009 0.000 0.786 86 L N -0.169 121.103 121.223 0.081 0.000 2.012 86 L HA -0.180 4.159 4.340 -0.002 0.000 0.210 86 L C 2.483 179.433 176.870 0.134 0.000 1.073 86 L CA 2.287 57.191 54.840 0.107 0.000 0.748 86 L CB -1.624 40.501 42.059 0.110 0.000 0.891 86 L HN -0.043 nan 8.230 nan 0.000 0.431 87 S N -0.843 114.936 115.700 0.132 0.000 2.356 87 S HA -0.178 4.291 4.470 -0.002 0.000 0.223 87 S C 2.185 176.921 174.600 0.227 0.000 1.032 87 S CA 1.318 59.622 58.200 0.175 0.000 1.005 87 S CB -0.573 62.724 63.200 0.162 0.000 0.867 87 S HN 0.636 nan 8.310 nan 0.000 0.449 88 A N 1.634 124.617 122.820 0.272 0.000 1.883 88 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 88 A C 2.374 180.057 177.584 0.165 0.000 1.186 88 A CA 1.887 54.074 52.037 0.250 0.000 0.624 88 A CB -0.831 18.303 19.000 0.223 0.000 0.822 88 A HN 0.667 nan 8.150 nan 0.000 0.444 89 M N -0.832 118.806 119.600 0.065 0.000 2.117 89 M HA -0.108 4.371 4.480 -0.002 0.000 0.262 89 M C 2.080 178.352 176.300 -0.047 0.000 1.065 89 M CA 1.463 56.604 55.300 -0.265 0.000 1.114 89 M CB -0.313 32.038 32.600 -0.415 0.000 1.361 89 M HN 0.462 nan 8.290 nan 0.000 0.408 90 L N -0.253 121.029 121.223 0.098 0.000 1.990 90 L HA -0.237 4.102 4.340 -0.002 0.000 0.213 90 L C 2.698 179.627 176.870 0.098 0.000 1.072 90 L CA 1.603 56.561 54.840 0.196 0.000 0.755 90 L CB -0.917 41.294 42.059 0.254 0.000 0.889 90 L HN 0.357 nan 8.230 nan 0.000 0.432 91 A N -0.106 122.774 122.820 0.099 0.000 1.883 91 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 91 A C 2.223 179.831 177.584 0.040 0.000 1.186 91 A CA 1.630 53.709 52.037 0.070 0.000 0.624 91 A CB -0.774 18.306 19.000 0.133 0.000 0.822 91 A HN 0.391 nan 8.150 nan 0.000 0.444 92 L N -0.986 120.272 121.223 0.057 0.000 2.093 92 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 92 L C 3.061 179.955 176.870 0.041 0.000 1.085 92 L CA 0.952 55.829 54.840 0.062 0.000 0.755 92 L CB -0.581 41.520 42.059 0.070 0.000 0.904 92 L HN 0.431 nan 8.230 nan 0.000 0.435 93 A N 0.877 123.707 122.820 0.017 0.000 1.898 93 A HA -0.223 4.097 4.320 -0.002 0.000 0.216 93 A C 2.378 179.969 177.584 0.012 0.000 1.181 93 A CA 1.842 53.918 52.037 0.066 0.000 0.620 93 A CB -0.493 18.608 19.000 0.169 0.000 0.819 93 A HN 0.537 nan 8.150 nan 0.000 0.442 94 M N -1.497 117.955 119.600 -0.247 0.000 2.200 94 M HA -0.058 4.421 4.480 -0.002 0.000 0.265 94 M C 1.723 178.029 176.300 0.011 0.000 1.066 94 M CA 2.298 57.286 55.300 -0.520 0.000 1.127 94 M CB -1.124 30.751 32.600 -1.209 0.000 1.379 94 M HN 0.127 nan 8.290 nan 0.000 0.420 95 T N 1.553 116.163 114.554 0.092 0.000 2.867 95 T HA 0.077 4.426 4.350 -0.002 0.000 0.268 95 T C 2.126 177.005 174.700 0.299 0.000 1.057 95 T CA 1.406 63.646 62.100 0.233 0.000 1.136 95 T CB -0.451 68.485 68.868 0.113 0.000 0.874 95 T HN 0.615 nan 8.240 nan 0.000 0.466 96 A N 2.690 125.636 122.820 0.210 0.000 1.978 96 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 96 A C 2.194 179.891 177.584 0.189 0.000 1.170 96 A CA 1.383 53.527 52.037 0.177 0.000 0.636 96 A CB -0.658 18.412 19.000 0.117 0.000 0.810 96 A HN 0.459 nan 8.150 nan 0.000 0.448 97 N N -0.150 118.703 118.700 0.254 0.000 2.334 97 N HA -0.139 4.601 4.740 -0.002 0.000 0.187 97 N C 1.526 177.230 175.510 0.322 0.000 1.016 97 N CA 1.389 54.621 53.050 0.303 0.000 0.879 97 N CB -0.262 38.448 38.487 0.371 0.000 0.965 97 N HN 0.555 nan 8.380 nan 0.000 0.438 98 G N -0.591 108.367 108.800 0.262 0.000 3.020 98 G HA2 0.368 4.327 3.960 -0.002 0.000 0.217 98 G HA3 0.368 4.327 3.960 -0.002 0.000 0.217 98 G C 0.433 175.409 174.900 0.127 0.000 1.144 98 G CA 0.174 45.292 45.100 0.031 0.000 0.760 98 G HN 0.343 nan 8.290 nan 0.000 0.548 99 A N -0.065 122.794 122.820 0.065 0.000 2.287 99 A HA 0.625 4.944 4.320 -0.002 0.000 0.273 99 A C -0.692 176.800 177.584 -0.153 0.000 1.091 99 A CA -0.207 51.676 52.037 -0.256 0.000 0.817 99 A CB 0.963 19.759 19.000 -0.341 0.000 1.069 99 A HN 0.148 nan 8.150 nan 0.000 0.492 100 D N -0.916 119.359 120.400 -0.208 0.000 2.596 100 D HA 0.338 4.977 4.640 -0.002 0.000 0.234 100 D C 0.332 176.562 176.300 -0.118 0.000 1.181 100 D CA 0.023 53.954 54.000 -0.115 0.000 0.856 100 D CB 1.034 41.787 40.800 -0.079 0.000 1.498 100 D HN 0.619 nan 8.370 nan 0.000 0.446 101 N N 0.670 119.327 118.700 -0.071 0.000 1.424 101 N HA -0.318 4.421 4.740 -0.002 0.000 0.147 101 N C 0.872 176.344 175.510 -0.063 0.000 0.709 101 N CA 1.465 54.481 53.050 -0.057 0.000 1.052 101 N CB -0.831 37.624 38.487 -0.054 0.000 1.281 101 N HN 0.549 nan 8.380 nan 0.000 0.478 102 E N 0.980 121.140 120.200 -0.067 0.000 2.112 102 E HA 0.076 4.425 4.350 -0.002 0.000 0.190 102 E C 1.778 178.332 176.600 -0.077 0.000 0.979 102 E CA 1.906 58.274 56.400 -0.055 0.000 0.814 102 E CB -0.424 29.252 29.700 -0.039 0.000 0.762 102 E HN 0.553 nan 8.360 nan 0.000 0.460 103 T N 1.348 115.817 114.554 -0.141 0.000 2.652 103 T HA -0.189 4.160 4.350 -0.002 0.000 0.267 103 T C 1.738 176.334 174.700 -0.174 0.000 1.039 103 T CA 1.409 63.379 62.100 -0.217 0.000 1.153 103 T CB -0.459 68.126 68.868 -0.472 0.000 0.863 103 T HN 0.138 nan 8.240 nan 0.000 0.428 104 L N 1.699 122.824 121.223 -0.164 0.000 1.989 104 L HA -0.023 4.316 4.340 -0.002 0.000 0.211 104 L C 2.662 179.513 176.870 -0.032 0.000 1.071 104 L CA 2.181 56.970 54.840 -0.086 0.000 0.749 104 L CB -1.264 40.755 42.059 -0.067 0.000 0.890 104 L HN 0.243 nan 8.230 nan 0.000 0.431 105 A N -1.114 121.689 122.820 -0.028 0.000 1.917 105 A HA -0.317 4.002 4.320 -0.002 0.000 0.219 105 A C 2.220 179.811 177.584 0.012 0.000 1.182 105 A CA 2.200 54.235 52.037 -0.003 0.000 0.633 105 A CB -0.715 18.281 19.000 -0.006 0.000 0.819 105 A HN 0.714 nan 8.150 nan 0.000 0.448 106 Q N -1.302 118.503 119.800 0.008 0.000 2.079 106 Q HA -0.090 4.249 4.340 -0.002 0.000 0.200 106 Q C 2.246 178.279 176.000 0.056 0.000 0.974 106 Q CA 1.647 57.469 55.803 0.033 0.000 0.840 106 Q CB -0.225 28.532 28.738 0.032 0.000 0.898 106 Q HN 0.732 nan 8.270 nan 0.000 0.430 107 M N 0.186 119.813 119.600 0.045 0.000 2.175 107 M HA -0.175 4.304 4.480 -0.002 0.000 0.264 107 M C 1.821 178.165 176.300 0.073 0.000 1.063 107 M CA 1.396 56.739 55.300 0.073 0.000 1.119 107 M CB -0.104 32.535 32.600 0.064 0.000 1.377 107 M HN 0.178 nan 8.290 nan 0.000 0.415 108 E N 0.665 120.896 120.200 0.053 0.000 2.058 108 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 108 E C 2.404 179.043 176.600 0.065 0.000 0.997 108 E CA 1.901 58.334 56.400 0.054 0.000 0.801 108 E CB -0.255 29.470 29.700 0.042 0.000 0.746 108 E HN 0.549 nan 8.360 nan 0.000 0.450 109 K N 0.863 121.300 120.400 0.062 0.000 2.103 109 K HA -0.016 4.303 4.320 -0.002 0.000 0.207 109 K C 2.067 178.723 176.600 0.093 0.000 1.048 109 K CA 1.499 57.827 56.287 0.067 0.000 0.930 109 K CB -0.931 31.601 32.500 0.054 0.000 0.716 109 K HN 0.232 nan 8.250 nan 0.000 0.444 110 A N 0.437 123.327 122.820 0.116 0.000 1.968 110 A HA 0.181 4.500 4.320 -0.002 0.000 0.217 110 A C 2.392 180.135 177.584 0.265 0.000 1.169 110 A CA 1.232 53.374 52.037 0.175 0.000 0.638 110 A CB -0.143 18.977 19.000 0.199 0.000 0.812 110 A HN 0.410 nan 8.150 nan 0.000 0.446 111 L N -1.325 119.998 121.223 0.167 0.000 2.240 111 L HA 0.209 4.548 4.340 -0.002 0.000 0.211 111 L C 1.116 178.045 176.870 0.098 0.000 1.106 111 L CA 0.751 55.638 54.840 0.079 0.000 0.793 111 L CB -0.256 41.786 42.059 -0.028 0.000 0.927 111 L HN 0.562 nan 8.230 nan 0.000 0.446 112 G N -0.941 107.920 108.800 0.101 0.000 2.881 112 G HA2 -0.005 3.954 3.960 -0.002 0.000 0.597 112 G HA3 -0.005 3.954 3.960 -0.002 0.000 0.597 112 G C 0.379 175.326 174.900 0.079 0.000 1.188 112 G CA -0.113 45.041 45.100 0.092 0.000 1.218 112 G HN 0.017 nan 8.290 nan 0.000 0.544 113 K N 1.176 121.619 120.400 0.072 0.000 2.127 113 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 113 K C 2.007 178.643 176.600 0.061 0.000 1.047 113 K CA 2.491 58.814 56.287 0.060 0.000 0.927 113 K CB -0.562 31.968 32.500 0.050 0.000 0.716 113 K HN 1.021 nan 8.250 nan 0.000 0.450 114 D N -1.036 119.403 120.400 0.066 0.000 2.349 114 D HA 0.056 4.695 4.640 -0.002 0.000 0.224 114 D C 0.228 176.576 176.300 0.080 0.000 1.029 114 D CA 0.070 54.107 54.000 0.062 0.000 0.879 114 D CB -0.134 40.696 40.800 0.050 0.000 0.906 114 D HN 0.553 nan 8.370 nan 0.000 0.528 115 I N 1.585 122.212 120.570 0.095 0.000 2.406 115 I HA 0.088 4.257 4.170 -0.002 0.000 0.290 115 I C 0.437 176.620 176.117 0.109 0.000 0.999 115 I CA -0.888 60.490 61.300 0.130 0.000 1.124 115 I CB 1.984 40.091 38.000 0.178 0.000 1.289 115 I HN -0.098 nan 8.210 nan 0.000 0.441 116 S N 5.878 121.637 115.700 0.097 0.000 2.593 116 S HA 0.257 4.726 4.470 -0.002 0.000 0.269 116 S C 1.387 176.031 174.600 0.073 0.000 1.334 116 S CA -0.722 57.519 58.200 0.069 0.000 1.015 116 S CB 1.108 64.336 63.200 0.046 0.000 0.912 116 S HN 0.445 nan 8.310 nan 0.000 0.541 117 I N 1.321 121.928 120.570 0.061 0.000 2.151 117 I HA -0.193 3.976 4.170 -0.002 0.000 0.243 117 I C 2.657 178.788 176.117 0.024 0.000 1.080 117 I CA 1.776 63.115 61.300 0.065 0.000 1.339 117 I CB -1.917 36.127 38.000 0.073 0.000 1.039 117 I HN 0.964 nan 8.210 nan 0.000 0.409 118 E N 0.802 120.999 120.200 -0.005 0.000 2.086 118 E HA -0.294 4.055 4.350 -0.002 0.000 0.205 118 E C 1.749 178.274 176.600 -0.126 0.000 1.027 118 E CA 2.128 58.484 56.400 -0.072 0.000 0.830 118 E CB 0.043 29.718 29.700 -0.042 0.000 0.751 118 E HN 0.435 nan 8.360 nan 0.000 0.456 119 D N -0.090 120.281 120.400 -0.050 0.000 2.149 119 D HA -0.111 4.528 4.640 -0.002 0.000 0.201 119 D C 1.943 178.262 176.300 0.032 0.000 0.972 119 D CA 0.330 54.293 54.000 -0.062 0.000 0.835 119 D CB -0.195 40.631 40.800 0.043 0.000 0.966 119 D HN 0.143 nan 8.370 nan 0.000 0.476 120 L N 1.549 122.852 121.223 0.134 0.000 2.042 120 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 120 L C 1.793 178.711 176.870 0.080 0.000 1.076 120 L CA 1.478 56.441 54.840 0.204 0.000 0.749 120 L CB -0.959 41.208 42.059 0.180 0.000 0.893 120 L HN -0.010 nan 8.230 nan 0.000 0.432 121 N N -0.013 118.645 118.700 -0.070 0.000 2.036 121 N HA -0.225 4.514 4.740 -0.002 0.000 0.195 121 N C 1.771 177.037 175.510 -0.405 0.000 1.037 121 N CA 1.579 54.442 53.050 -0.312 0.000 0.855 121 N CB -0.294 37.795 38.487 -0.663 0.000 1.033 121 N HN 0.372 nan 8.380 nan 0.000 0.423 122 K N -0.035 120.094 120.400 -0.452 0.000 2.032 122 K HA -0.135 4.184 4.320 -0.002 0.000 0.209 122 K C 2.191 178.741 176.600 -0.083 0.000 1.048 122 K CA 1.275 57.429 56.287 -0.222 0.000 0.927 122 K CB -0.362 31.979 32.500 -0.266 0.000 0.712 122 K HN 0.292 nan 8.250 nan 0.000 0.441 123 Y N 0.859 121.062 120.300 -0.162 0.000 2.145 123 Y HA -0.183 4.366 4.550 -0.001 0.000 0.286 123 Y C 2.158 177.859 175.900 -0.332 0.000 1.145 123 Y CA 0.893 58.787 58.100 -0.343 0.000 1.148 123 Y CB -0.056 38.037 38.460 -0.611 0.000 0.981 123 Y HN -0.031 nan 8.280 nan 0.000 0.507 124 L N -1.502 119.717 121.223 -0.006 0.000 2.093 124 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 124 L C 2.305 179.209 176.870 0.056 0.000 1.085 124 L CA 1.189 56.067 54.840 0.063 0.000 0.755 124 L CB -0.618 41.527 42.059 0.145 0.000 0.904 124 L HN 0.310 nan 8.230 nan 0.000 0.435 125 Y N 0.918 121.160 120.300 -0.097 0.000 2.114 125 Y HA -0.325 4.224 4.550 -0.001 0.000 0.282 125 Y C 2.531 178.425 175.900 -0.010 0.000 1.165 125 Y CA 2.339 60.405 58.100 -0.056 0.000 1.148 125 Y CB -0.476 38.012 38.460 0.047 0.000 0.972 125 Y HN 0.064 nan 8.280 nan 0.000 0.504 126 T N -0.366 114.182 114.554 -0.010 0.000 2.896 126 T HA -0.169 4.180 4.350 -0.002 0.000 0.263 126 T C 1.407 176.068 174.700 -0.064 0.000 1.050 126 T CA 1.321 63.372 62.100 -0.082 0.000 1.140 126 T CB -0.697 68.197 68.868 0.044 0.000 0.877 126 T HN 0.508 nan 8.240 nan 0.000 0.457 127 Y N 1.825 122.045 120.300 -0.132 0.000 2.114 127 Y HA -0.100 4.449 4.550 -0.002 0.000 0.284 127 Y C 2.298 178.168 175.900 -0.050 0.000 1.143 127 Y CA 1.201 59.264 58.100 -0.062 0.000 1.135 127 Y CB -0.335 38.118 38.460 -0.011 0.000 0.980 127 Y HN 0.001 nan 8.280 nan 0.000 0.499 128 M N 0.407 119.977 119.600 -0.051 0.000 2.159 128 M HA -0.222 4.257 4.480 -0.002 0.000 0.263 128 M C 2.183 178.357 176.300 -0.210 0.000 1.063 128 M CA 1.590 56.817 55.300 -0.122 0.000 1.110 128 M CB -1.153 31.434 32.600 -0.022 0.000 1.374 128 M HN 0.241 nan 8.290 nan 0.000 0.411 129 K N 0.397 120.615 120.400 -0.304 0.000 2.218 129 K HA -0.174 4.146 4.320 -0.002 0.000 0.205 129 K C 1.273 177.740 176.600 -0.221 0.000 1.046 129 K CA 1.284 57.374 56.287 -0.328 0.000 0.933 129 K CB 0.175 32.376 32.500 -0.499 0.000 0.728 129 K HN 0.296 nan 8.250 nan 0.000 0.454 130 K N -0.227 120.041 120.400 -0.220 0.000 2.402 130 K HA 0.101 4.421 4.320 -0.002 0.000 0.204 130 K C -0.534 175.928 176.600 -0.231 0.000 1.056 130 K CA -0.363 55.812 56.287 -0.186 0.000 1.069 130 K CB 0.593 33.011 32.500 -0.137 0.000 0.888 130 K HN -0.039 nan 8.250 nan 0.000 0.546 131 L N 3.462 124.516 121.223 -0.282 0.000 2.433 131 L HA 0.161 4.500 4.340 -0.002 0.000 0.275 131 L C -2.448 174.322 176.870 -0.166 0.000 1.128 131 L CA -1.856 52.817 54.840 -0.279 0.000 0.875 131 L CB 0.109 41.993 42.059 -0.291 0.000 1.171 131 L HN -0.114 nan 8.230 nan 0.000 0.463 132 P HA 0.129 nan 4.420 nan 0.000 0.265 132 P C -1.249 176.023 177.300 -0.047 0.000 1.193 132 P CA 0.169 63.066 63.100 -0.339 0.000 0.765 132 P CB 0.388 31.535 31.700 -0.921 0.000 0.823 133 N N 1.504 120.173 118.700 -0.051 0.000 2.747 133 N HA 0.195 4.934 4.740 -0.002 0.000 0.262 133 N C -1.356 174.161 175.510 0.011 0.000 1.261 133 N CA -0.487 52.585 53.050 0.038 0.000 0.809 133 N CB 1.011 39.514 38.487 0.027 0.000 1.450 133 N HN 0.501 nan 8.380 nan 0.000 0.560 134 E N 0.405 120.629 120.200 0.040 0.000 2.456 134 E HA 0.402 4.751 4.350 -0.002 0.000 0.278 134 E C -1.130 175.488 176.600 0.031 0.000 1.034 134 E CA -0.901 55.518 56.400 0.032 0.000 0.846 134 E CB 0.699 30.428 29.700 0.048 0.000 1.460 134 E HN 0.094 nan 8.360 nan 0.000 0.463 135 E N 0.495 120.706 120.200 0.019 0.000 2.452 135 E HA 0.028 4.377 4.350 -0.002 0.000 0.261 135 E C -0.601 176.005 176.600 0.009 0.000 0.987 135 E CA 1.036 57.436 56.400 -0.000 0.000 0.926 135 E CB 0.279 29.979 29.700 -0.001 0.000 0.934 135 E HN 0.627 nan 8.360 nan 0.000 0.452 136 K N 0.794 121.176 120.400 -0.031 0.000 3.553 136 K HA -0.187 4.132 4.320 -0.002 0.000 0.303 136 K C -0.292 176.285 176.600 -0.039 0.000 1.327 136 K CA 1.012 57.277 56.287 -0.036 0.000 0.983 136 K CB -1.557 30.948 32.500 0.008 0.000 1.275 136 K HN 0.314 nan 8.250 nan 0.000 0.453 137 S N 0.487 116.172 115.700 -0.025 0.000 2.645 137 S HA 0.188 4.657 4.470 -0.002 0.000 0.168 137 S C -1.308 173.324 174.600 0.055 0.000 0.988 137 S CA -0.708 57.521 58.200 0.047 0.000 1.132 137 S CB 0.256 63.645 63.200 0.314 0.000 1.691 137 S HN 0.197 nan 8.310 nan 0.000 0.457 138 K N 1.864 122.185 120.400 -0.132 0.000 2.248 138 K HA 0.467 4.786 4.320 -0.002 0.000 0.281 138 K C -0.818 175.775 176.600 -0.012 0.000 1.054 138 K CA -0.615 55.638 56.287 -0.057 0.000 0.903 138 K CB 1.440 33.884 32.500 -0.093 0.000 1.077 138 K HN 0.336 nan 8.250 nan 0.000 0.474 139 L N 2.201 123.496 121.223 0.121 0.000 2.313 139 L HA 0.378 4.717 4.340 -0.002 0.000 0.283 139 L C -0.911 176.017 176.870 0.098 0.000 1.013 139 L CA 0.159 55.107 54.840 0.181 0.000 0.816 139 L CB 2.039 44.179 42.059 0.136 0.000 1.236 139 L HN 0.450 nan 8.230 nan 0.000 0.419 140 T N 6.797 121.411 114.554 0.099 0.000 2.809 140 T HA 0.557 4.906 4.350 -0.002 0.000 0.296 140 T C -0.161 174.562 174.700 0.040 0.000 1.015 140 T CA -0.017 62.111 62.100 0.047 0.000 0.954 140 T CB 0.390 69.269 68.868 0.019 0.000 0.950 140 T HN 0.434 nan 8.240 nan 0.000 0.450 141 I N 3.113 123.703 120.570 0.033 0.000 2.328 141 I HA 0.527 4.696 4.170 -0.002 0.000 0.287 141 I C 0.229 176.391 176.117 0.075 0.000 1.012 141 I CA -0.824 60.501 61.300 0.043 0.000 1.195 141 I CB 1.141 39.174 38.000 0.055 0.000 1.350 141 I HN 0.623 nan 8.210 nan 0.000 0.464 142 A N 6.091 128.961 122.820 0.083 0.000 2.394 142 A HA 0.593 4.912 4.320 -0.002 0.000 0.333 142 A C -0.689 177.152 177.584 0.428 0.000 1.397 142 A CA -0.620 51.505 52.037 0.147 0.000 0.884 142 A CB 0.009 18.919 19.000 -0.149 0.000 1.147 142 A HN 0.639 nan 8.150 nan 0.000 0.505 143 N N 1.151 120.117 118.700 0.442 0.000 2.399 143 N HA 0.729 5.468 4.740 -0.002 0.000 0.295 143 N C -0.506 175.238 175.510 0.389 0.000 1.048 143 N CA -0.191 53.093 53.050 0.390 0.000 0.886 143 N CB 1.896 40.529 38.487 0.242 0.000 1.185 143 N HN 0.685 nan 8.380 nan 0.000 0.487 144 S N 0.051 115.881 115.700 0.216 0.000 2.570 144 S HA 0.678 5.147 4.470 -0.002 0.000 0.270 144 S C -0.882 173.756 174.600 0.063 0.000 1.149 144 S CA -0.884 57.343 58.200 0.046 0.000 0.837 144 S CB 1.017 64.080 63.200 -0.228 0.000 1.124 144 S HN 0.352 nan 8.310 nan 0.000 0.465 145 I N 0.784 121.328 120.570 -0.043 0.000 2.493 145 I HA 0.542 4.711 4.170 -0.002 0.000 0.298 145 I C -1.450 174.547 176.117 -0.201 0.000 0.998 145 I CA -0.492 60.730 61.300 -0.130 0.000 1.137 145 I CB 1.549 39.380 38.000 -0.282 0.000 1.310 145 I HN 0.637 nan 8.210 nan 0.000 0.445 146 W N 5.355 126.442 121.300 -0.355 0.000 2.683 146 W HA 0.568 5.227 4.660 -0.001 0.000 0.329 146 W C -0.996 175.341 176.519 -0.304 0.000 1.037 146 W CA -0.384 56.889 57.345 -0.119 0.000 1.232 146 W CB 1.235 30.732 29.460 0.061 0.000 1.390 146 W HN 0.131 nan 8.180 nan 0.000 0.465 147 F N 1.979 122.013 119.950 0.141 0.000 2.522 147 F HA 0.420 4.947 4.527 -0.001 0.000 0.324 147 F C 0.611 176.120 175.800 -0.485 0.000 1.077 147 F CA -1.448 56.326 58.000 -0.378 0.000 0.944 147 F CB 1.602 40.139 39.000 -0.772 0.000 1.175 147 F HN 0.026 nan 8.300 nan 0.000 0.468 148 K N 2.060 121.943 120.400 -0.862 0.000 2.339 148 K HA 0.074 4.393 4.320 -0.002 0.000 0.286 148 K C 0.811 177.282 176.600 -0.215 0.000 1.050 148 K CA -0.010 55.772 56.287 -0.842 0.000 0.956 148 K CB 0.818 32.679 32.500 -1.065 0.000 0.990 148 K HN 0.777 nan 8.250 nan 0.000 0.475 149 E N 2.430 122.617 120.200 -0.021 0.000 2.021 149 E HA -0.271 4.078 4.350 -0.002 0.000 0.200 149 E C 0.636 177.274 176.600 0.065 0.000 1.015 149 E CA 1.709 58.158 56.400 0.082 0.000 0.824 149 E CB -0.289 29.471 29.700 0.100 0.000 0.762 149 E HN 0.855 nan 8.360 nan 0.000 0.454 150 N N 2.209 120.926 118.700 0.027 0.000 2.357 150 N HA -0.093 4.646 4.740 -0.002 0.000 0.257 150 N C 0.048 175.575 175.510 0.027 0.000 1.250 150 N CA 0.766 53.830 53.050 0.022 0.000 0.862 150 N CB -0.061 38.433 38.487 0.011 0.000 1.066 150 N HN 0.299 nan 8.380 nan 0.000 0.468 151 D N -0.526 119.896 120.400 0.036 0.000 2.956 151 D HA -0.180 4.459 4.640 -0.002 0.000 0.240 151 D C -0.995 175.379 176.300 0.122 0.000 1.141 151 D CA 1.427 55.453 54.000 0.045 0.000 0.820 151 D CB -1.475 39.342 40.800 0.028 0.000 0.988 151 D HN 0.926 nan 8.370 nan 0.000 0.417 152 F N 2.108 121.999 119.950 -0.098 0.000 2.925 152 F HA 0.410 4.936 4.527 -0.001 0.000 0.347 152 F C -1.841 173.869 175.800 -0.151 0.000 1.187 152 F CA -0.870 57.041 58.000 -0.149 0.000 1.189 152 F CB 0.725 39.608 39.000 -0.196 0.000 1.479 152 F HN -0.028 nan 8.300 nan 0.000 0.645 153 M N 9.678 128.753 119.600 -0.874 0.000 2.072 153 M HA 0.525 5.005 4.480 -0.002 0.000 0.331 153 M C -2.497 173.122 176.300 -1.135 0.000 1.004 153 M CA -2.651 52.154 55.300 -0.824 0.000 0.952 153 M CB 1.349 33.714 32.600 -0.393 0.000 1.511 153 M HN 0.280 nan 8.290 nan 0.000 0.422 154 P HA 0.081 nan 4.420 nan 0.000 0.269 154 P C -0.778 176.328 177.300 -0.323 0.000 1.215 154 P CA -0.215 62.452 63.100 -0.721 0.000 0.780 154 P CB 0.709 32.222 31.700 -0.312 0.000 0.898 155 S N 1.058 116.669 115.700 -0.149 0.000 2.489 155 S HA 0.128 4.597 4.470 -0.002 0.000 0.277 155 S C 1.237 175.872 174.600 0.059 0.000 1.230 155 S CA -0.492 57.688 58.200 -0.032 0.000 1.053 155 S CB 0.271 63.481 63.200 0.018 0.000 0.955 155 S HN 0.397 nan 8.310 nan 0.000 0.488 156 K N 3.761 124.170 120.400 0.015 0.000 2.155 156 K HA -0.040 4.280 4.320 -0.002 0.000 0.203 156 K C 1.112 177.740 176.600 0.048 0.000 1.052 156 K CA 1.618 57.917 56.287 0.020 0.000 0.948 156 K CB -0.097 32.397 32.500 -0.011 0.000 0.728 156 K HN 0.637 nan 8.250 nan 0.000 0.448 157 D N 0.056 120.495 120.400 0.066 0.000 2.104 157 D HA -0.193 4.446 4.640 -0.002 0.000 0.194 157 D C 1.594 177.975 176.300 0.136 0.000 0.994 157 D CA 1.060 55.110 54.000 0.084 0.000 0.830 157 D CB -0.321 40.530 40.800 0.084 0.000 0.959 157 D HN 0.196 nan 8.370 nan 0.000 0.452 158 F N 1.601 121.574 119.950 0.037 0.000 2.065 158 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 158 F C 2.221 178.064 175.800 0.071 0.000 1.112 158 F CA 1.339 59.378 58.000 0.065 0.000 1.212 158 F CB -0.507 38.534 39.000 0.068 0.000 0.975 158 F HN -0.099 nan 8.300 nan 0.000 0.476 159 L N -0.228 121.008 121.223 0.021 0.000 2.079 159 L HA -0.254 4.085 4.340 -0.002 0.000 0.210 159 L C 2.531 179.335 176.870 -0.110 0.000 1.081 159 L CA 1.657 56.439 54.840 -0.096 0.000 0.752 159 L CB -0.889 41.179 42.059 0.014 0.000 0.896 159 L HN 0.255 nan 8.230 nan 0.000 0.433 160 Q N 0.661 120.432 119.800 -0.049 0.000 2.084 160 Q HA -0.181 4.158 4.340 -0.002 0.000 0.202 160 Q C 2.067 178.043 176.000 -0.040 0.000 0.978 160 Q CA 1.742 57.520 55.803 -0.043 0.000 0.844 160 Q CB -0.259 28.469 28.738 -0.017 0.000 0.898 160 Q HN 0.473 nan 8.270 nan 0.000 0.426 161 I N -0.119 120.445 120.570 -0.010 0.000 2.208 161 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 161 I C 1.722 177.918 176.117 0.131 0.000 1.097 161 I CA 0.695 62.061 61.300 0.109 0.000 1.363 161 I CB -0.388 37.690 38.000 0.131 0.000 1.051 161 I HN 0.257 nan 8.210 nan 0.000 0.413 162 I N 1.110 121.638 120.570 -0.070 0.000 2.208 162 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 162 I C 2.855 179.010 176.117 0.064 0.000 1.097 162 I CA 1.806 63.106 61.300 0.001 0.000 1.363 162 I CB -1.770 36.096 38.000 -0.224 0.000 1.051 162 I HN 0.195 nan 8.210 nan 0.000 0.413 163 A N 0.642 123.446 122.820 -0.027 0.000 1.902 163 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 163 A C 1.986 179.516 177.584 -0.090 0.000 1.181 163 A CA 1.927 53.938 52.037 -0.042 0.000 0.623 163 A CB -0.556 18.405 19.000 -0.065 0.000 0.818 163 A HN 0.371 nan 8.150 nan 0.000 0.443 164 D N -1.857 118.430 120.400 -0.188 0.000 2.123 164 D HA -0.058 4.582 4.640 -0.002 0.000 0.200 164 D C 1.276 177.162 176.300 -0.690 0.000 0.976 164 D CA 1.399 55.101 54.000 -0.496 0.000 0.831 164 D CB -0.202 40.181 40.800 -0.696 0.000 0.974 164 D HN 0.678 nan 8.370 nan 0.000 0.469 165 Y N -2.332 117.896 120.300 -0.121 0.000 2.467 165 Y HA 0.165 4.714 4.550 -0.002 0.000 0.259 165 Y C 1.204 176.953 175.900 -0.251 0.000 1.084 165 Y CA -0.017 57.944 58.100 -0.233 0.000 1.275 165 Y CB 0.469 38.693 38.460 -0.393 0.000 1.208 165 Y HN -0.072 nan 8.280 nan 0.000 0.511 166 Y N -0.934 119.494 120.300 0.213 0.000 2.664 166 Y HA 0.187 4.736 4.550 -0.002 0.000 0.278 166 Y C 0.836 176.805 175.900 0.115 0.000 1.130 166 Y CA -0.539 57.660 58.100 0.165 0.000 1.260 166 Y CB 0.404 38.931 38.460 0.111 0.000 1.369 166 Y HN -0.321 nan 8.280 nan 0.000 0.499 167 K N -0.044 120.485 120.400 0.215 0.000 3.129 167 K HA -0.177 4.142 4.320 -0.002 0.000 0.273 167 K C -0.218 176.460 176.600 0.131 0.000 1.123 167 K CA 0.546 56.910 56.287 0.128 0.000 0.800 167 K CB -1.593 30.970 32.500 0.104 0.000 1.238 167 K HN 0.317 nan 8.250 nan 0.000 0.492 168 A N 0.555 123.461 122.820 0.144 0.000 2.302 168 A HA 0.412 4.731 4.320 -0.002 0.000 0.285 168 A C -0.076 177.526 177.584 0.029 0.000 1.105 168 A CA -0.569 51.548 52.037 0.133 0.000 0.816 168 A CB 0.496 19.572 19.000 0.127 0.000 1.067 168 A HN 0.187 nan 8.150 nan 0.000 0.489 169 D N 0.892 121.316 120.400 0.040 0.000 2.345 169 D HA 0.415 5.054 4.640 -0.002 0.000 0.247 169 D C -0.361 175.639 176.300 -0.499 0.000 1.108 169 D CA 0.526 54.363 54.000 -0.273 0.000 0.894 169 D CB 1.027 41.725 40.800 -0.170 0.000 1.203 169 D HN 0.202 nan 8.370 nan 0.000 0.430 170 I N 2.530 122.669 120.570 -0.718 0.000 2.478 170 I HA 0.321 4.491 4.170 -0.002 0.000 0.287 170 I C -0.676 175.012 176.117 -0.715 0.000 1.042 170 I CA -0.573 60.435 61.300 -0.487 0.000 1.067 170 I CB 0.730 38.678 38.000 -0.087 0.000 1.233 170 I HN 0.133 nan 8.210 nan 0.000 0.431 171 F N 4.796 124.476 119.950 -0.449 0.000 2.522 171 F HA 0.534 5.060 4.527 -0.001 0.000 0.324 171 F C 0.430 176.202 175.800 -0.047 0.000 1.077 171 F CA -0.875 56.868 58.000 -0.428 0.000 0.944 171 F CB 1.848 40.193 39.000 -1.092 0.000 1.175 171 F HN 0.319 nan 8.300 nan 0.000 0.468 172 K N 1.507 122.063 120.400 0.260 0.000 2.164 172 K HA 0.964 5.283 4.320 -0.002 0.000 0.258 172 K C -1.295 175.482 176.600 0.295 0.000 0.951 172 K CA -0.773 55.699 56.287 0.309 0.000 0.844 172 K CB 2.132 34.809 32.500 0.295 0.000 1.099 172 K HN 0.734 nan 8.250 nan 0.000 0.435 173 A N 1.420 124.451 122.820 0.351 0.000 2.606 173 A HA 0.648 4.967 4.320 -0.002 0.000 0.293 173 A C 0.413 178.219 177.584 0.370 0.000 1.082 173 A CA -0.515 51.758 52.037 0.394 0.000 0.685 173 A CB 1.270 20.607 19.000 0.562 0.000 1.284 173 A HN 0.815 nan 8.150 nan 0.000 0.408 174 A N -0.055 122.939 122.820 0.290 0.000 1.940 174 A HA 0.248 4.567 4.320 -0.002 0.000 0.219 174 A C 0.786 178.578 177.584 0.346 0.000 1.176 174 A CA 1.970 54.147 52.037 0.233 0.000 0.631 174 A CB -0.799 18.298 19.000 0.162 0.000 0.814 174 A HN 1.796 nan 8.150 nan 0.000 0.446 175 F N -0.773 119.221 119.950 0.074 0.000 3.043 175 F HA -0.180 4.347 4.527 -0.001 0.000 0.290 175 F C 0.280 176.102 175.800 0.037 0.000 0.844 175 F CA 0.371 58.403 58.000 0.053 0.000 1.184 175 F CB -2.033 36.980 39.000 0.022 0.000 1.246 175 F HN 0.644 nan 8.300 nan 0.000 0.536 176 D N -1.760 118.722 120.400 0.136 0.000 2.560 176 D HA 0.480 5.119 4.640 -0.002 0.000 0.277 176 D C 1.497 177.802 176.300 0.009 0.000 1.194 176 D CA 0.183 54.225 54.000 0.070 0.000 1.092 176 D CB -0.224 40.618 40.800 0.070 0.000 1.169 176 D HN -0.093 nan 8.370 nan 0.000 0.607 177 S N -0.584 115.119 115.700 0.004 0.000 2.380 177 S HA -0.261 4.208 4.470 -0.002 0.000 0.229 177 S C 1.833 176.412 174.600 -0.036 0.000 1.043 177 S CA 2.463 60.650 58.200 -0.021 0.000 1.038 177 S CB -1.152 62.043 63.200 -0.009 0.000 0.872 177 S HN 0.582 nan 8.310 nan 0.000 0.456 178 S N -0.406 115.287 115.700 -0.012 0.000 2.489 178 S HA 0.028 4.497 4.470 -0.002 0.000 0.228 178 S C 1.758 176.342 174.600 -0.027 0.000 0.995 178 S CA 0.987 59.181 58.200 -0.009 0.000 0.934 178 S CB -0.974 62.239 63.200 0.021 0.000 0.771 178 S HN 0.587 nan 8.310 nan 0.000 0.522 179 T N 2.189 116.718 114.554 -0.043 0.000 2.904 179 T HA 0.073 4.422 4.350 -0.002 0.000 0.267 179 T C 1.828 176.356 174.700 -0.287 0.000 1.059 179 T CA 0.994 63.024 62.100 -0.117 0.000 1.137 179 T CB -0.375 68.433 68.868 -0.100 0.000 0.879 179 T HN 0.271 nan 8.240 nan 0.000 0.467 180 V N 2.422 122.196 119.914 -0.233 0.000 2.295 180 V HA -0.196 3.923 4.120 -0.002 0.000 0.246 180 V C 2.741 178.700 176.094 -0.225 0.000 1.049 180 V CA 2.223 64.367 62.300 -0.260 0.000 1.024 180 V CB -0.869 30.846 31.823 -0.179 0.000 0.648 180 V HN 0.577 nan 8.190 nan 0.000 0.447 181 S N -0.596 115.018 115.700 -0.143 0.000 2.383 181 S HA -0.202 4.267 4.470 -0.002 0.000 0.227 181 S C 1.680 176.224 174.600 -0.094 0.000 1.026 181 S CA 1.257 59.397 58.200 -0.100 0.000 0.981 181 S CB -0.473 62.694 63.200 -0.055 0.000 0.818 181 S HN 0.554 nan 8.310 nan 0.000 0.472 182 D N 2.127 122.467 120.400 -0.100 0.000 2.092 182 D HA -0.048 4.591 4.640 -0.002 0.000 0.193 182 D C 1.927 178.139 176.300 -0.146 0.000 0.994 182 D CA 1.188 55.162 54.000 -0.044 0.000 0.828 182 D CB -0.423 40.408 40.800 0.052 0.000 0.963 182 D HN 0.394 nan 8.370 nan 0.000 0.450 183 I N 1.102 121.325 120.570 -0.578 0.000 2.208 183 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 183 I C 1.997 177.981 176.117 -0.222 0.000 1.097 183 I CA 0.844 61.672 61.300 -0.787 0.000 1.363 183 I CB -0.294 37.031 38.000 -1.125 0.000 1.051 183 I HN -0.018 nan 8.210 nan 0.000 0.413 184 N N 1.033 119.626 118.700 -0.178 0.000 2.171 184 N HA -0.125 4.614 4.740 -0.002 0.000 0.184 184 N C 1.577 177.087 175.510 0.000 0.000 1.021 184 N CA 1.125 54.126 53.050 -0.082 0.000 0.854 184 N CB -0.543 37.882 38.487 -0.104 0.000 0.994 184 N HN 0.353 nan 8.380 nan 0.000 0.426 185 N N 0.175 118.887 118.700 0.020 0.000 2.223 185 N HA -0.154 4.585 4.740 -0.002 0.000 0.185 185 N C 1.553 177.131 175.510 0.113 0.000 1.016 185 N CA 0.516 53.596 53.050 0.050 0.000 0.863 185 N CB -0.483 38.037 38.487 0.056 0.000 0.983 185 N HN 0.418 nan 8.380 nan 0.000 0.429 186 W N 2.169 123.468 121.300 -0.001 0.000 2.355 186 W HA -0.176 4.484 4.660 -0.002 0.000 0.309 186 W C 2.194 178.748 176.519 0.059 0.000 1.206 186 W CA 2.007 59.397 57.345 0.074 0.000 1.284 186 W CB -0.349 29.221 29.460 0.182 0.000 1.145 186 W HN -0.057 nan 8.180 nan 0.000 0.502 187 V N -0.016 120.007 119.914 0.183 0.000 2.548 187 V HA -0.186 3.933 4.120 -0.002 0.000 0.249 187 V C 2.189 178.206 176.094 -0.129 0.000 1.055 187 V CA 2.345 64.614 62.300 -0.052 0.000 1.065 187 V CB -0.997 30.884 31.823 0.097 0.000 0.681 187 V HN 0.301 nan 8.190 nan 0.000 0.462 188 K N 0.540 120.895 120.400 -0.074 0.000 2.057 188 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 188 K C 2.480 179.011 176.600 -0.116 0.000 1.049 188 K CA 1.695 57.930 56.287 -0.087 0.000 0.931 188 K CB -0.328 32.138 32.500 -0.058 0.000 0.714 188 K HN 0.554 nan 8.250 nan 0.000 0.440 189 S N 0.405 116.027 115.700 -0.131 0.000 2.355 189 S HA -0.060 4.409 4.470 -0.002 0.000 0.222 189 S C 1.747 176.218 174.600 -0.215 0.000 1.031 189 S CA 1.035 59.150 58.200 -0.143 0.000 0.993 189 S CB -0.064 63.069 63.200 -0.112 0.000 0.859 189 S HN 0.252 nan 8.310 nan 0.000 0.453 190 K N 0.637 120.811 120.400 -0.377 0.000 2.288 190 K HA 0.001 4.320 4.320 -0.002 0.000 0.201 190 K C 1.660 178.114 176.600 -0.244 0.000 1.048 190 K CA 1.425 57.470 56.287 -0.404 0.000 0.956 190 K CB -0.356 31.682 32.500 -0.770 0.000 0.746 190 K HN 0.671 nan 8.250 nan 0.000 0.461 191 T N -2.325 112.112 114.554 -0.195 0.000 3.176 191 T HA 0.112 4.461 4.350 -0.002 0.000 0.263 191 T C -0.175 174.466 174.700 -0.099 0.000 1.021 191 T CA -0.436 61.594 62.100 -0.116 0.000 0.905 191 T CB -0.601 68.217 68.868 -0.084 0.000 1.057 191 T HN 0.182 nan 8.240 nan 0.000 0.558 192 N N 1.470 120.106 118.700 -0.106 0.000 2.716 192 N HA -0.175 4.564 4.740 -0.002 0.000 0.250 192 N C 1.050 176.503 175.510 -0.094 0.000 1.033 192 N CA 0.605 53.602 53.050 -0.090 0.000 0.727 192 N CB -1.563 36.878 38.487 -0.076 0.000 0.950 192 N HN 0.869 nan 8.380 nan 0.000 0.541 193 G N -1.446 107.292 108.800 -0.105 0.000 2.162 193 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.260 193 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.260 193 G C 0.791 175.595 174.900 -0.160 0.000 0.976 193 G CA 0.588 45.619 45.100 -0.116 0.000 0.655 193 G HN 0.450 nan 8.290 nan 0.000 0.533 194 M N -0.606 118.895 119.600 -0.166 0.000 2.419 194 M HA 0.321 4.800 4.480 -0.002 0.000 0.264 194 M C 0.676 176.783 176.300 -0.322 0.000 1.082 194 M CA 1.252 56.395 55.300 -0.261 0.000 1.119 194 M CB 0.248 32.761 32.600 -0.144 0.000 1.398 194 M HN 0.299 nan 8.290 nan 0.000 0.453 195 I N -0.086 120.376 120.570 -0.180 0.000 2.512 195 I HA 0.111 4.280 4.170 -0.002 0.000 0.287 195 I C -0.686 175.369 176.117 -0.105 0.000 1.069 195 I CA -0.508 60.710 61.300 -0.136 0.000 1.056 195 I CB 1.818 39.788 38.000 -0.049 0.000 1.229 195 I HN 0.079 nan 8.210 nan 0.000 0.429 196 D N 3.466 123.805 120.400 -0.101 0.000 2.449 196 D HA 0.178 4.817 4.640 -0.002 0.000 0.210 196 D C 0.125 176.386 176.300 -0.065 0.000 1.094 196 D CA 0.096 54.048 54.000 -0.080 0.000 0.846 196 D CB 0.513 41.263 40.800 -0.084 0.000 1.003 196 D HN 0.193 nan 8.370 nan 0.000 0.504 197 K N -0.020 120.341 120.400 -0.065 0.000 2.426 197 K HA 0.532 4.851 4.320 -0.002 0.000 0.251 197 K C -0.447 176.111 176.600 -0.070 0.000 0.941 197 K CA -0.674 55.570 56.287 -0.071 0.000 0.808 197 K CB 2.913 35.370 32.500 -0.071 0.000 1.265 197 K HN -0.086 nan 8.250 nan 0.000 0.432 198 I N 1.176 121.685 120.570 -0.102 0.000 4.770 198 I HA 0.155 4.324 4.170 -0.002 0.000 0.327 198 I C -1.053 174.965 176.117 -0.165 0.000 1.271 198 I CA -0.024 61.208 61.300 -0.115 0.000 1.320 198 I CB 0.897 38.836 38.000 -0.102 0.000 1.319 198 I HN 0.355 nan 8.210 nan 0.000 0.462 199 L N -0.123 120.980 121.223 -0.201 0.000 2.388 199 L HA 0.477 4.816 4.340 -0.002 0.000 0.264 199 L C -0.223 176.538 176.870 -0.183 0.000 0.998 199 L CA 0.083 54.777 54.840 -0.244 0.000 0.817 199 L CB 1.819 43.654 42.059 -0.373 0.000 1.338 199 L HN -0.019 nan 8.230 nan 0.000 0.414 200 N N 1.099 119.705 118.700 -0.157 0.000 2.317 200 N HA 0.195 4.934 4.740 -0.002 0.000 0.199 200 N C -1.117 174.330 175.510 -0.105 0.000 1.145 200 N CA -0.064 52.917 53.050 -0.114 0.000 0.882 200 N CB 0.655 39.092 38.487 -0.083 0.000 1.113 200 N HN 0.583 nan 8.380 nan 0.000 0.486 201 K N 0.317 120.648 120.400 -0.114 0.000 2.551 201 K HA 0.450 4.769 4.320 -0.002 0.000 0.269 201 K C -1.788 174.770 176.600 -0.070 0.000 0.949 201 K CA -0.660 55.580 56.287 -0.078 0.000 0.849 201 K CB 1.816 34.292 32.500 -0.040 0.000 1.411 201 K HN -0.159 nan 8.250 nan 0.000 0.432 202 I N 1.979 122.532 120.570 -0.028 0.000 2.406 202 I HA 0.213 4.382 4.170 -0.002 0.000 0.290 202 I C -0.617 175.551 176.117 0.085 0.000 0.999 202 I CA -0.829 60.503 61.300 0.054 0.000 1.124 202 I CB 1.762 39.770 38.000 0.013 0.000 1.289 202 I HN 0.542 nan 8.210 nan 0.000 0.441 203 D N 7.925 128.397 120.400 0.120 0.000 2.302 203 D HA 0.258 4.897 4.640 -0.002 0.000 0.248 203 D C -2.323 174.052 176.300 0.126 0.000 1.094 203 D CA -1.020 53.043 54.000 0.106 0.000 0.897 203 D CB 1.180 42.043 40.800 0.105 0.000 1.200 203 D HN 0.148 nan 8.370 nan 0.000 0.429 204 P HA 0.086 nan 4.420 nan 0.000 0.272 204 P C 0.089 177.451 177.300 0.103 0.000 1.230 204 P CA 0.111 63.272 63.100 0.100 0.000 0.788 204 P CB 0.684 32.428 31.700 0.073 0.000 0.949 205 E N -1.946 118.313 120.200 0.098 0.000 4.201 205 E HA -0.142 4.207 4.350 -0.002 0.000 0.387 205 E C -0.418 176.292 176.600 0.183 0.000 0.566 205 E CA 1.343 57.822 56.400 0.132 0.000 1.404 205 E CB -2.078 27.699 29.700 0.128 0.000 1.860 205 E HN 0.548 nan 8.360 nan 0.000 0.379 206 D N -0.415 120.059 120.400 0.124 0.000 2.389 206 D HA 0.239 4.878 4.640 -0.002 0.000 0.247 206 D C 1.518 177.703 176.300 -0.191 0.000 1.128 206 D CA 0.818 54.815 54.000 -0.006 0.000 0.884 206 D CB 1.310 42.131 40.800 0.034 0.000 1.194 206 D HN 0.128 nan 8.370 nan 0.000 0.441 207 V N -0.319 119.317 119.914 -0.463 0.000 3.426 207 V HA 0.391 4.510 4.120 -0.002 0.000 0.271 207 V C 0.183 175.873 176.094 -0.672 0.000 1.530 207 V CA -0.205 61.731 62.300 -0.606 0.000 1.021 207 V CB 0.153 31.746 31.823 -0.382 0.000 0.824 207 V HN 0.474 nan 8.190 nan 0.000 0.432 208 M N 0.815 120.048 119.600 -0.613 0.000 2.274 208 M HA 0.547 5.026 4.480 -0.002 0.000 0.272 208 M C -2.573 173.452 176.300 -0.458 0.000 1.053 208 M CA -0.306 54.675 55.300 -0.531 0.000 0.978 208 M CB 2.199 34.481 32.600 -0.530 0.000 1.836 208 M HN 0.254 nan 8.290 nan 0.000 0.484 209 Y N 3.725 123.960 120.300 -0.108 0.000 2.446 209 Y HA 0.626 5.175 4.550 -0.001 0.000 0.345 209 Y C -0.916 174.914 175.900 -0.117 0.000 0.984 209 Y CA -1.226 56.816 58.100 -0.098 0.000 1.058 209 Y CB 1.970 40.357 38.460 -0.121 0.000 1.220 209 Y HN 0.501 nan 8.280 nan 0.000 0.455 210 L N 4.518 125.811 121.223 0.117 0.000 2.282 210 L HA 0.387 4.726 4.340 -0.002 0.000 0.288 210 L C -0.749 176.179 176.870 0.097 0.000 1.033 210 L CA -0.406 54.484 54.840 0.084 0.000 0.807 210 L CB 0.925 43.032 42.059 0.080 0.000 1.209 210 L HN 0.421 nan 8.230 nan 0.000 0.423 211 I N 3.322 123.950 120.570 0.097 0.000 2.362 211 I HA 0.366 4.535 4.170 -0.002 0.000 0.289 211 I C -0.377 175.848 176.117 0.179 0.000 0.994 211 I CA -0.522 60.819 61.300 0.068 0.000 1.158 211 I CB 1.324 39.296 38.000 -0.047 0.000 1.315 211 I HN 0.650 nan 8.210 nan 0.000 0.451 212 N N 4.534 123.325 118.700 0.152 0.000 2.342 212 N HA 0.766 5.505 4.740 -0.002 0.000 0.293 212 N C -0.825 174.701 175.510 0.027 0.000 1.026 212 N CA -0.594 52.532 53.050 0.127 0.000 0.857 212 N CB 2.728 41.273 38.487 0.096 0.000 1.256 212 N HN 0.727 nan 8.380 nan 0.000 0.484 213 A N 1.825 124.693 122.820 0.079 0.000 2.374 213 A HA 0.694 5.013 4.320 -0.002 0.000 0.305 213 A C -0.993 176.593 177.584 0.004 0.000 1.053 213 A CA -0.550 51.497 52.037 0.016 0.000 0.726 213 A CB 1.118 20.154 19.000 0.060 0.000 1.229 213 A HN 0.398 nan 8.150 nan 0.000 0.431 214 V N 0.789 120.712 119.914 0.014 0.000 2.638 214 V HA 0.876 4.995 4.120 -0.002 0.000 0.306 214 V C 0.161 176.418 176.094 0.271 0.000 1.052 214 V CA -0.170 62.167 62.300 0.063 0.000 0.885 214 V CB 1.446 33.195 31.823 -0.124 0.000 0.999 214 V HN 1.555 nan 8.190 nan 0.000 0.424 215 A N 3.753 126.750 122.820 0.294 0.000 2.539 215 A HA 0.938 5.257 4.320 -0.002 0.000 0.296 215 A C -1.791 176.027 177.584 0.390 0.000 1.073 215 A CA -0.462 51.784 52.037 0.348 0.000 0.700 215 A CB 1.971 21.077 19.000 0.177 0.000 1.296 215 A HN 0.862 nan 8.150 nan 0.000 0.405 216 F N 1.481 121.480 119.950 0.081 0.000 2.539 216 F HA 0.628 5.154 4.527 -0.002 0.000 0.318 216 F C -1.312 174.404 175.800 -0.141 0.000 1.135 216 F CA -0.895 57.065 58.000 -0.067 0.000 0.915 216 F CB 2.090 40.970 39.000 -0.200 0.000 1.176 216 F HN 0.499 nan 8.300 nan 0.000 0.440 217 D N 4.880 124.886 120.400 -0.656 0.000 2.421 217 D HA 0.659 5.298 4.640 -0.002 0.000 0.254 217 D C -1.527 174.343 176.300 -0.717 0.000 1.238 217 D CA 0.041 53.718 54.000 -0.538 0.000 0.919 217 D CB 1.358 42.001 40.800 -0.261 0.000 1.152 217 D HN 0.799 nan 8.370 nan 0.000 0.552 218 A N 3.079 125.413 122.820 -0.810 0.000 2.594 218 A HA 0.613 4.932 4.320 -0.002 0.000 0.295 218 A C -0.631 176.729 177.584 -0.373 0.000 1.071 218 A CA -0.741 50.885 52.037 -0.684 0.000 0.685 218 A CB 1.535 19.799 19.000 -1.226 0.000 1.285 218 A HN 0.373 nan 8.150 nan 0.000 0.405 219 E N 0.356 120.462 120.200 -0.156 0.000 2.248 219 E HA 0.342 4.691 4.350 -0.002 0.000 0.272 219 E C -0.919 175.724 176.600 0.071 0.000 1.008 219 E CA -0.459 55.897 56.400 -0.074 0.000 0.856 219 E CB 0.963 30.660 29.700 -0.004 0.000 1.120 219 E HN 0.628 nan 8.360 nan 0.000 0.397 220 W N 1.268 122.641 121.300 0.122 0.000 2.123 220 W HA -0.013 4.646 4.660 -0.001 0.000 0.351 220 W C 1.641 178.160 176.519 0.001 0.000 1.292 220 W CA 0.030 57.372 57.345 -0.005 0.000 1.263 220 W CB 0.352 29.730 29.460 -0.137 0.000 1.165 220 W HN 0.725 nan 8.180 nan 0.000 0.590 221 E N 0.025 120.384 120.200 0.264 0.000 2.106 221 E HA -0.116 4.233 4.350 -0.002 0.000 0.192 221 E C -0.043 176.597 176.600 0.066 0.000 0.984 221 E CA 0.981 57.460 56.400 0.132 0.000 0.806 221 E CB 0.162 29.921 29.700 0.097 0.000 0.750 221 E HN 0.288 nan 8.360 nan 0.000 0.458 222 T N 2.408 116.975 114.554 0.022 0.000 3.009 222 T HA 0.256 4.605 4.350 -0.002 0.000 0.346 222 T C -0.311 174.290 174.700 -0.164 0.000 1.092 222 T CA -0.507 61.542 62.100 -0.085 0.000 1.080 222 T CB 1.325 70.092 68.868 -0.168 0.000 1.037 222 T HN 0.147 nan 8.240 nan 0.000 0.487 223 V N 1.720 121.612 119.914 -0.036 0.000 3.096 223 V HA 0.459 4.578 4.120 -0.002 0.000 0.306 223 V C -0.322 175.671 176.094 -0.167 0.000 1.088 223 V CA -0.603 61.705 62.300 0.014 0.000 1.129 223 V CB -0.052 31.851 31.823 0.133 0.000 1.014 223 V HN 0.683 nan 8.190 nan 0.000 0.486 224 Y N 1.325 121.612 120.300 -0.022 0.000 2.377 224 Y HA 0.310 4.859 4.550 -0.002 0.000 0.330 224 Y C 1.111 176.981 175.900 -0.049 0.000 1.108 224 Y CA 0.066 58.119 58.100 -0.079 0.000 1.308 224 Y CB 0.269 38.672 38.460 -0.094 0.000 1.216 224 Y HN 0.712 nan 8.280 nan 0.000 0.518 225 E N 2.543 122.791 120.200 0.080 0.000 2.390 225 E HA 0.003 4.353 4.350 -0.002 0.000 0.261 225 E C 0.768 177.381 176.600 0.022 0.000 1.076 225 E CA -0.461 55.960 56.400 0.035 0.000 0.905 225 E CB 0.918 30.620 29.700 0.004 0.000 0.984 225 E HN 0.619 nan 8.360 nan 0.000 0.427 226 K N 1.733 122.131 120.400 -0.004 0.000 2.097 226 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 226 K C 1.872 178.421 176.600 -0.085 0.000 1.049 226 K CA 1.212 57.476 56.287 -0.037 0.000 0.933 226 K CB -0.164 32.320 32.500 -0.026 0.000 0.717 226 K HN 0.594 nan 8.250 nan 0.000 0.442 227 A N 0.373 123.159 122.820 -0.058 0.000 2.139 227 A HA -0.111 4.208 4.320 -0.002 0.000 0.221 227 A C 1.709 179.210 177.584 -0.139 0.000 1.159 227 A CA 1.781 53.781 52.037 -0.061 0.000 0.662 227 A CB -0.205 18.792 19.000 -0.005 0.000 0.796 227 A HN 0.239 nan 8.150 nan 0.000 0.463 228 S N -0.865 114.751 115.700 -0.139 0.000 2.582 228 S HA 0.330 4.799 4.470 -0.002 0.000 0.234 228 S C -0.121 174.300 174.600 -0.299 0.000 0.961 228 S CA -0.183 57.942 58.200 -0.124 0.000 0.953 228 S CB 0.181 63.407 63.200 0.042 0.000 0.800 228 S HN 0.195 nan 8.310 nan 0.000 0.471 229 V N 3.403 123.002 119.914 -0.526 0.000 2.409 229 V HA 0.485 4.604 4.120 -0.002 0.000 0.291 229 V C -0.649 175.134 176.094 -0.518 0.000 1.020 229 V CA -0.639 61.425 62.300 -0.393 0.000 0.848 229 V CB 1.162 32.853 31.823 -0.220 0.000 0.990 229 V HN 0.372 nan 8.190 nan 0.000 0.430 230 H N 2.051 121.146 119.070 0.043 0.000 2.806 230 H HA 0.568 5.123 4.556 -0.002 0.000 0.367 230 H C 0.111 175.499 175.328 0.100 0.000 1.136 230 H CA -0.332 55.745 56.048 0.048 0.000 1.178 230 H CB 2.083 31.856 29.762 0.020 0.000 1.718 230 H HN 0.763 nan 8.280 nan 0.000 0.540 231 E N 1.898 122.219 120.200 0.201 0.000 2.290 231 E HA 0.326 4.675 4.350 -0.002 0.000 0.277 231 E C -0.564 176.117 176.600 0.134 0.000 1.035 231 E CA -0.273 56.234 56.400 0.178 0.000 0.873 231 E CB 1.095 30.867 29.700 0.120 0.000 1.029 231 E HN 0.609 nan 8.360 nan 0.000 0.419 232 D N 0.339 120.840 120.400 0.168 0.000 2.812 232 D HA 0.433 5.072 4.640 -0.002 0.000 0.318 232 D C -1.105 175.260 176.300 0.109 0.000 1.234 232 D CA -0.578 53.400 54.000 -0.037 0.000 0.989 232 D CB 1.242 41.761 40.800 -0.470 0.000 1.442 232 D HN 0.312 nan 8.370 nan 0.000 0.537 233 I N 2.277 122.857 120.570 0.018 0.000 2.330 233 I HA 0.260 4.429 4.170 -0.002 0.000 0.286 233 I C -0.337 175.956 176.117 0.294 0.000 1.025 233 I CA -0.553 60.845 61.300 0.162 0.000 1.197 233 I CB 0.221 38.263 38.000 0.070 0.000 1.358 233 I HN 0.277 nan 8.210 nan 0.000 0.467 234 F N 5.985 126.125 119.950 0.318 0.000 2.438 234 F HA 0.241 4.767 4.527 -0.002 0.000 0.356 234 F C 0.585 176.492 175.800 0.178 0.000 1.099 234 F CA 0.115 58.300 58.000 0.309 0.000 1.185 234 F CB 0.889 40.054 39.000 0.275 0.000 1.115 234 F HN 0.349 nan 8.300 nan 0.000 0.526 235 T N 6.081 120.383 114.554 -0.420 0.000 3.145 235 T HA 0.132 4.481 4.350 -0.002 0.000 0.348 235 T C -0.289 174.185 174.700 -0.376 0.000 1.299 235 T CA -0.807 61.135 62.100 -0.265 0.000 1.037 235 T CB -0.435 68.323 68.868 -0.184 0.000 1.122 235 T HN 0.605 nan 8.240 nan 0.000 0.600 236 D N 1.577 121.916 120.400 -0.102 0.000 2.352 236 D HA -0.029 4.610 4.640 -0.002 0.000 0.238 236 D C 1.520 177.792 176.300 -0.047 0.000 1.286 236 D CA -0.703 53.322 54.000 0.041 0.000 0.923 236 D CB 0.589 41.569 40.800 0.300 0.000 1.146 236 D HN 0.121 nan 8.370 nan 0.000 0.471 237 V N 0.439 120.287 119.914 -0.110 0.000 2.720 237 V HA -0.232 3.888 4.120 -0.002 0.000 0.256 237 V C 1.264 177.165 176.094 -0.323 0.000 1.082 237 V CA 1.402 63.537 62.300 -0.276 0.000 1.101 237 V CB -0.930 30.635 31.823 -0.431 0.000 0.693 237 V HN 0.526 nan 8.190 nan 0.000 0.479 238 Y N -0.358 119.951 120.300 0.015 0.000 2.482 238 Y HA 0.393 4.942 4.550 -0.002 0.000 0.270 238 Y C 1.939 177.844 175.900 0.008 0.000 1.152 238 Y CA 0.562 58.670 58.100 0.013 0.000 1.292 238 Y CB 0.427 38.900 38.460 0.021 0.000 1.070 238 Y HN 0.308 nan 8.280 nan 0.000 0.528 239 G N -0.162 108.702 108.800 0.107 0.000 2.194 239 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.236 239 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.236 239 G C -0.213 174.732 174.900 0.074 0.000 0.987 239 G CA -0.252 44.886 45.100 0.062 0.000 0.635 239 G HN 0.274 nan 8.290 nan 0.000 0.520 240 N N 1.205 119.977 118.700 0.120 0.000 2.483 240 N HA 0.269 5.009 4.740 -0.002 0.000 0.264 240 N C 0.307 175.881 175.510 0.107 0.000 1.197 240 N CA 0.292 53.408 53.050 0.111 0.000 0.927 240 N CB 0.408 38.975 38.487 0.133 0.000 1.065 240 N HN 0.425 nan 8.380 nan 0.000 0.461 241 R N 2.267 122.820 120.500 0.089 0.000 2.230 241 R HA 0.154 4.493 4.340 -0.002 0.000 0.337 241 R C -0.230 176.148 176.300 0.130 0.000 1.063 241 R CA -0.368 55.789 56.100 0.095 0.000 0.935 241 R CB 0.579 30.916 30.300 0.061 0.000 1.121 241 R HN 0.466 nan 8.270 nan 0.000 0.486 242 Q N 1.665 121.583 119.800 0.196 0.000 2.278 242 Q HA 0.239 4.578 4.340 -0.002 0.000 0.257 242 Q C 0.060 176.192 176.000 0.220 0.000 0.928 242 Q CA -0.433 55.493 55.803 0.205 0.000 0.932 242 Q CB 1.362 30.247 28.738 0.245 0.000 1.221 242 Q HN 0.424 nan 8.270 nan 0.000 0.434 243 K N 1.754 122.251 120.400 0.162 0.000 2.349 243 K HA 0.466 4.785 4.320 -0.002 0.000 0.289 243 K C -0.242 176.462 176.600 0.173 0.000 1.064 243 K CA -0.243 56.141 56.287 0.162 0.000 0.947 243 K CB 0.069 32.635 32.500 0.110 0.000 1.007 243 K HN 0.550 nan 8.250 nan 0.000 0.478 244 V N -1.312 118.747 119.914 0.243 0.000 3.159 244 V HA 0.570 4.689 4.120 -0.002 0.000 0.308 244 V C -0.547 175.702 176.094 0.257 0.000 1.190 244 V CA -1.268 61.148 62.300 0.194 0.000 1.037 244 V CB 1.991 33.885 31.823 0.119 0.000 1.060 244 V HN 0.801 nan 8.190 nan 0.000 0.437 245 E N 1.574 121.848 120.200 0.123 0.000 2.290 245 E HA 0.428 4.777 4.350 -0.002 0.000 0.277 245 E C -1.544 175.098 176.600 0.071 0.000 1.035 245 E CA 0.035 56.506 56.400 0.119 0.000 0.873 245 E CB 0.942 30.649 29.700 0.012 0.000 1.029 245 E HN 0.540 nan 8.360 nan 0.000 0.419 246 F N 2.251 122.198 119.950 -0.004 0.000 2.450 246 F HA 0.361 4.887 4.527 -0.001 0.000 0.332 246 F C 0.382 176.100 175.800 -0.136 0.000 1.093 246 F CA -0.695 57.288 58.000 -0.028 0.000 1.003 246 F CB 1.106 40.130 39.000 0.041 0.000 1.151 246 F HN 0.214 nan 8.300 nan 0.000 0.474 247 M N 3.770 123.282 119.600 -0.147 0.000 2.129 247 M HA 0.358 4.837 4.480 -0.002 0.000 0.348 247 M C -0.841 175.362 176.300 -0.162 0.000 1.116 247 M CA -0.559 54.456 55.300 -0.476 0.000 1.022 247 M CB 1.053 32.856 32.600 -1.327 0.000 1.599 247 M HN 0.417 nan 8.290 nan 0.000 0.449 248 N N 2.137 120.853 118.700 0.027 0.000 2.362 248 N HA 0.652 5.391 4.740 -0.002 0.000 0.298 248 N C -1.132 174.464 175.510 0.144 0.000 1.048 248 N CA -0.263 52.853 53.050 0.109 0.000 0.858 248 N CB 2.128 40.688 38.487 0.121 0.000 1.218 248 N HN 0.779 nan 8.380 nan 0.000 0.488 249 S N -1.876 113.818 115.700 -0.011 0.000 2.567 249 S HA 0.605 5.074 4.470 -0.002 0.000 0.270 249 S C -0.739 173.729 174.600 -0.219 0.000 1.152 249 S CA -1.004 57.108 58.200 -0.148 0.000 0.835 249 S CB 0.971 63.980 63.200 -0.318 0.000 1.115 249 S HN 0.526 nan 8.310 nan 0.000 0.459 250 E N 1.123 121.192 120.200 -0.218 0.000 2.130 250 E HA 0.592 4.941 4.350 -0.002 0.000 0.284 250 E C -0.242 176.227 176.600 -0.217 0.000 1.018 250 E CA -0.733 55.539 56.400 -0.214 0.000 0.817 250 E CB 0.382 29.971 29.700 -0.186 0.000 1.078 250 E HN 0.583 nan 8.360 nan 0.000 0.396 251 E N 1.125 121.194 120.200 -0.219 0.000 2.285 251 E HA 0.420 4.769 4.350 -0.002 0.000 0.254 251 E C -0.090 176.472 176.600 -0.064 0.000 1.011 251 E CA -0.928 55.372 56.400 -0.166 0.000 0.873 251 E CB 1.249 30.815 29.700 -0.222 0.000 1.229 251 E HN 0.569 nan 8.360 nan 0.000 0.422 252 N N -0.181 118.517 118.700 -0.003 0.000 2.159 252 N HA 0.214 4.953 4.740 -0.002 0.000 0.217 252 N C -0.634 174.925 175.510 0.081 0.000 1.223 252 N CA 0.175 53.242 53.050 0.028 0.000 0.896 252 N CB 1.241 39.737 38.487 0.015 0.000 1.064 252 N HN 0.199 nan 8.380 nan 0.000 0.518 253 L N 1.077 122.381 121.223 0.135 0.000 2.439 253 L HA 0.332 4.671 4.340 -0.002 0.000 0.270 253 L C -1.538 175.495 176.870 0.272 0.000 0.972 253 L CA -0.744 54.201 54.840 0.174 0.000 0.836 253 L CB 2.093 44.237 42.059 0.141 0.000 1.255 253 L HN -0.052 nan 8.230 nan 0.000 0.404 254 Y N 4.607 124.964 120.300 0.094 0.000 2.356 254 Y HA 0.538 5.087 4.550 -0.001 0.000 0.334 254 Y C -0.231 175.712 175.900 0.070 0.000 0.958 254 Y CA -0.878 57.283 58.100 0.103 0.000 1.196 254 Y CB 1.016 39.526 38.460 0.082 0.000 1.137 254 Y HN 0.404 nan 8.280 nan 0.000 0.485 255 I N 5.725 126.162 120.570 -0.221 0.000 2.471 255 I HA 0.154 4.323 4.170 -0.002 0.000 0.286 255 I C -0.178 175.573 176.117 -0.611 0.000 1.079 255 I CA 0.320 61.440 61.300 -0.300 0.000 1.398 255 I CB 0.697 38.579 38.000 -0.198 0.000 1.403 255 I HN 0.605 nan 8.210 nan 0.000 0.530 256 E N 6.770 126.735 120.200 -0.392 0.000 2.265 256 E HA 0.339 4.688 4.350 -0.002 0.000 0.262 256 E C -1.224 175.306 176.600 -0.116 0.000 0.889 256 E CA -0.578 55.633 56.400 -0.316 0.000 0.789 256 E CB 1.318 30.875 29.700 -0.238 0.000 1.221 256 E HN 0.434 nan 8.360 nan 0.000 0.414 257 E N 2.290 122.447 120.200 -0.072 0.000 2.412 257 E HA 0.246 4.595 4.350 -0.002 0.000 0.255 257 E C 0.811 177.423 176.600 0.020 0.000 0.933 257 E CA 0.269 56.668 56.400 -0.001 0.000 0.823 257 E CB 0.829 30.560 29.700 0.052 0.000 1.352 257 E HN 0.616 nan 8.360 nan 0.000 0.406 258 E N 0.408 120.634 120.200 0.044 0.000 2.153 258 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 258 E C 0.988 177.620 176.600 0.055 0.000 0.988 258 E CA 1.514 57.941 56.400 0.044 0.000 0.811 258 E CB -0.318 29.408 29.700 0.044 0.000 0.746 258 E HN 0.245 nan 8.360 nan 0.000 0.466 259 N N -0.754 118.001 118.700 0.092 0.000 2.197 259 N HA 0.499 5.238 4.740 -0.002 0.000 0.228 259 N C -0.495 175.028 175.510 0.022 0.000 1.212 259 N CA 0.836 53.949 53.050 0.103 0.000 0.883 259 N CB 1.593 40.198 38.487 0.197 0.000 1.107 259 N HN 0.564 nan 8.380 nan 0.000 0.519 260 A N 0.385 123.187 122.820 -0.030 0.000 2.597 260 A HA 0.663 4.982 4.320 -0.002 0.000 0.292 260 A C -1.273 176.234 177.584 -0.130 0.000 1.057 260 A CA -0.759 51.186 52.037 -0.154 0.000 0.674 260 A CB 0.807 19.573 19.000 -0.390 0.000 1.278 260 A HN 0.099 nan 8.150 nan 0.000 0.416 261 I N -1.943 118.538 120.570 -0.148 0.000 3.145 261 I HA 1.039 5.208 4.170 -0.002 0.000 0.313 261 I C 0.183 176.200 176.117 -0.166 0.000 1.122 261 I CA -0.639 60.539 61.300 -0.203 0.000 0.987 261 I CB 2.219 40.164 38.000 -0.091 0.000 1.236 261 I HN 1.598 nan 8.210 nan 0.000 0.453 262 G N 1.508 110.191 108.800 -0.194 0.000 2.325 262 G HA2 0.531 4.490 3.960 -0.002 0.000 0.295 262 G HA3 0.531 4.490 3.960 -0.002 0.000 0.295 262 G C -1.844 173.095 174.900 0.065 0.000 1.274 262 G CA -0.340 44.710 45.100 -0.083 0.000 0.857 262 G HN 1.176 nan 8.290 nan 0.000 0.499 263 F N -1.721 118.262 119.950 0.054 0.000 2.686 263 F HA 0.851 5.378 4.527 -0.002 0.000 0.311 263 F C -1.166 174.693 175.800 0.098 0.000 1.128 263 F CA -1.568 56.492 58.000 0.099 0.000 0.946 263 F CB 1.579 40.659 39.000 0.133 0.000 1.336 263 F HN 0.502 nan 8.300 nan 0.000 0.457 264 V N 1.782 121.920 119.914 0.372 0.000 2.540 264 V HA 0.544 4.663 4.120 -0.002 0.000 0.302 264 V C -0.858 175.447 176.094 0.352 0.000 1.035 264 V CA -0.878 61.586 62.300 0.273 0.000 0.873 264 V CB 1.646 33.562 31.823 0.154 0.000 0.992 264 V HN 0.845 nan 8.190 nan 0.000 0.428 265 K N 6.649 127.275 120.400 0.377 0.000 2.502 265 K HA 0.537 4.856 4.320 -0.002 0.000 0.254 265 K C -2.869 173.873 176.600 0.237 0.000 0.947 265 K CA -1.854 54.575 56.287 0.236 0.000 0.834 265 K CB 2.684 35.268 32.500 0.139 0.000 1.112 265 K HN 0.407 nan 8.250 nan 0.000 0.427 266 P HA 0.090 nan 4.420 nan 0.000 0.278 266 P C -0.972 176.480 177.300 0.252 0.000 1.238 266 P CA -0.130 63.111 63.100 0.235 0.000 0.794 266 P CB 0.582 32.385 31.700 0.171 0.000 0.955 267 Y N 0.347 120.901 120.300 0.422 0.000 2.408 267 Y HA 0.429 4.978 4.550 -0.001 0.000 0.324 267 Y C 1.427 177.453 175.900 0.210 0.000 1.302 267 Y CA -0.654 57.651 58.100 0.341 0.000 1.384 267 Y CB 0.319 38.993 38.460 0.356 0.000 1.367 267 Y HN 0.404 nan 8.280 nan 0.000 0.525 268 A N 1.023 124.040 122.820 0.328 0.000 2.520 268 A HA 0.163 4.483 4.320 -0.002 0.000 0.235 268 A C 0.631 178.265 177.584 0.084 0.000 1.065 268 A CA 0.134 52.269 52.037 0.162 0.000 0.764 268 A CB -0.353 18.718 19.000 0.118 0.000 1.002 268 A HN 0.948 nan 8.150 nan 0.000 0.502 269 K N 0.269 120.655 120.400 -0.024 0.000 3.407 269 K HA -0.262 4.057 4.320 -0.002 0.000 0.312 269 K C 0.463 176.797 176.600 -0.443 0.000 1.302 269 K CA 0.851 57.010 56.287 -0.215 0.000 0.931 269 K CB -1.520 30.864 32.500 -0.194 0.000 1.257 269 K HN 1.019 nan 8.250 nan 0.000 0.454 270 N N -0.140 118.470 118.700 -0.151 0.000 2.681 270 N HA -0.231 4.508 4.740 -0.002 0.000 0.250 270 N C 0.404 175.862 175.510 -0.086 0.000 1.133 270 N CA 1.707 54.719 53.050 -0.063 0.000 0.732 270 N CB -0.713 37.744 38.487 -0.050 0.000 1.107 270 N HN 0.519 nan 8.380 nan 0.000 0.559 271 H N -1.922 117.160 119.070 0.020 0.000 2.403 271 H HA 0.112 4.667 4.556 -0.001 0.000 0.298 271 H C 0.119 175.207 175.328 -0.399 0.000 1.059 271 H CA 1.178 57.081 56.048 -0.242 0.000 1.363 271 H CB 0.088 29.603 29.762 -0.411 0.000 1.410 271 H HN 0.407 nan 8.280 nan 0.000 0.528 272 Y N -0.639 119.900 120.300 0.399 0.000 2.536 272 Y HA 0.438 4.987 4.550 -0.002 0.000 0.347 272 Y C 0.046 176.275 175.900 0.548 0.000 1.000 272 Y CA -0.857 57.489 58.100 0.410 0.000 1.051 272 Y CB 2.084 40.764 38.460 0.367 0.000 1.259 272 Y HN -0.243 nan 8.280 nan 0.000 0.468 273 S N 1.419 117.522 115.700 0.671 0.000 2.548 273 S HA 0.431 4.900 4.470 -0.002 0.000 0.286 273 S C -1.632 173.350 174.600 0.637 0.000 1.098 273 S CA -0.780 57.774 58.200 0.590 0.000 0.930 273 S CB 1.422 64.838 63.200 0.360 0.000 1.070 273 S HN 0.498 nan 8.310 nan 0.000 0.480 274 F N 2.978 123.207 119.950 0.464 0.000 2.420 274 F HA 0.575 5.101 4.527 -0.002 0.000 0.352 274 F C -0.613 175.364 175.800 0.295 0.000 1.108 274 F CA -0.295 57.983 58.000 0.464 0.000 1.162 274 F CB 0.490 39.824 39.000 0.558 0.000 1.118 274 F HN 0.249 nan 8.300 nan 0.000 0.510 275 V N 6.358 126.105 119.914 -0.278 0.000 2.384 275 V HA 0.691 4.810 4.120 -0.002 0.000 0.287 275 V C -0.208 175.599 176.094 -0.478 0.000 1.020 275 V CA -0.697 61.459 62.300 -0.240 0.000 0.850 275 V CB 1.121 32.894 31.823 -0.082 0.000 0.987 275 V HN 0.956 nan 8.190 nan 0.000 0.436 276 A N 6.708 129.221 122.820 -0.512 0.000 2.287 276 A HA 0.870 5.189 4.320 -0.002 0.000 0.317 276 A C -0.730 176.681 177.584 -0.288 0.000 1.220 276 A CA -0.441 51.346 52.037 -0.416 0.000 0.835 276 A CB 0.539 19.106 19.000 -0.723 0.000 1.180 276 A HN 0.779 nan 8.150 nan 0.000 0.500 277 I N 2.953 123.488 120.570 -0.058 0.000 2.362 277 I HA 0.306 4.475 4.170 -0.002 0.000 0.289 277 I C -0.802 175.298 176.117 -0.028 0.000 0.994 277 I CA -0.600 60.660 61.300 -0.065 0.000 1.158 277 I CB 1.755 39.753 38.000 -0.003 0.000 1.315 277 I HN 0.576 nan 8.210 nan 0.000 0.451 278 L N 9.945 131.116 121.223 -0.086 0.000 2.294 278 L HA 0.626 4.965 4.340 -0.002 0.000 0.283 278 L C -2.517 174.253 176.870 -0.165 0.000 1.015 278 L CA -1.661 53.156 54.840 -0.038 0.000 0.831 278 L CB 0.918 42.987 42.059 0.016 0.000 1.217 278 L HN 0.244 nan 8.230 nan 0.000 0.420 279 P HA 0.113 nan 4.420 nan 0.000 0.270 279 P C -1.003 176.227 177.300 -0.117 0.000 1.223 279 P CA -0.224 62.691 63.100 -0.309 0.000 0.785 279 P CB 0.442 31.991 31.700 -0.252 0.000 0.923 280 D N 1.064 121.418 120.400 -0.078 0.000 2.419 280 D HA -0.050 4.589 4.640 -0.002 0.000 0.236 280 D C 1.448 177.740 176.300 -0.013 0.000 1.165 280 D CA 0.326 54.312 54.000 -0.024 0.000 0.882 280 D CB 0.310 41.109 40.800 -0.002 0.000 1.201 280 D HN 0.435 nan 8.370 nan 0.000 0.443 281 E N 0.534 120.730 120.200 -0.006 0.000 2.118 281 E HA -0.211 4.138 4.350 -0.002 0.000 0.195 281 E C 1.127 177.723 176.600 -0.005 0.000 0.992 281 E CA 0.964 57.360 56.400 -0.008 0.000 0.804 281 E CB -0.166 29.530 29.700 -0.007 0.000 0.741 281 E HN 0.564 nan 8.360 nan 0.000 0.458 282 N N 0.405 119.106 118.700 0.001 0.000 2.501 282 N HA 0.005 4.744 4.740 -0.002 0.000 0.195 282 N C 0.230 175.746 175.510 0.010 0.000 1.213 282 N CA -0.039 53.013 53.050 0.004 0.000 0.864 282 N CB 0.316 38.807 38.487 0.007 0.000 0.999 282 N HN 0.057 nan 8.380 nan 0.000 0.454 283 I N 1.286 121.864 120.570 0.013 0.000 2.548 283 I HA 0.142 4.311 4.170 -0.002 0.000 0.287 283 I C -0.561 175.572 176.117 0.027 0.000 1.103 283 I CA -0.770 60.548 61.300 0.029 0.000 1.049 283 I CB 1.951 39.987 38.000 0.060 0.000 1.232 283 I HN 0.146 nan 8.210 nan 0.000 0.429 284 S N 5.154 120.867 115.700 0.021 0.000 2.579 284 S HA 0.151 4.621 4.470 -0.002 0.000 0.275 284 S C 1.203 175.829 174.600 0.043 0.000 1.345 284 S CA -0.670 57.535 58.200 0.009 0.000 1.031 284 S CB 1.802 64.993 63.200 -0.014 0.000 0.892 284 S HN 0.529 nan 8.310 nan 0.000 0.529 285 V N 2.228 122.158 119.914 0.025 0.000 2.278 285 V HA -0.264 3.855 4.120 -0.002 0.000 0.251 285 V C 2.844 178.970 176.094 0.053 0.000 1.062 285 V CA 2.489 64.823 62.300 0.057 0.000 1.038 285 V CB -1.105 30.725 31.823 0.011 0.000 0.646 285 V HN 1.047 nan 8.190 nan 0.000 0.447 286 N N -0.330 118.360 118.700 -0.016 0.000 2.142 286 N HA -0.227 4.512 4.740 -0.002 0.000 0.186 286 N C 2.020 177.502 175.510 -0.046 0.000 1.023 286 N CA 1.879 54.892 53.050 -0.062 0.000 0.852 286 N CB -0.044 38.395 38.487 -0.081 0.000 0.998 286 N HN 0.690 nan 8.380 nan 0.000 0.424 287 E N -0.540 119.654 120.200 -0.009 0.000 2.058 287 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 287 E C 1.972 178.581 176.600 0.014 0.000 0.997 287 E CA 1.238 57.637 56.400 -0.002 0.000 0.801 287 E CB -0.305 29.407 29.700 0.020 0.000 0.746 287 E HN 0.466 nan 8.360 nan 0.000 0.450 288 Y N 0.842 121.125 120.300 -0.028 0.000 2.145 288 Y HA -0.192 4.357 4.550 -0.001 0.000 0.286 288 Y C 2.000 177.896 175.900 -0.007 0.000 1.145 288 Y CA 1.780 59.876 58.100 -0.007 0.000 1.148 288 Y CB -0.239 38.230 38.460 0.015 0.000 0.981 288 Y HN 0.041 nan 8.280 nan 0.000 0.507 289 I N 0.551 121.094 120.570 -0.045 0.000 2.151 289 I HA -0.377 3.792 4.170 -0.002 0.000 0.243 289 I C 2.379 178.363 176.117 -0.223 0.000 1.080 289 I CA 1.818 63.034 61.300 -0.141 0.000 1.339 289 I CB -0.420 37.464 38.000 -0.194 0.000 1.039 289 I HN 0.144 nan 8.210 nan 0.000 0.409 290 K N -0.010 120.278 120.400 -0.187 0.000 2.281 290 K HA -0.192 4.127 4.320 -0.002 0.000 0.203 290 K C 1.904 178.404 176.600 -0.166 0.000 1.046 290 K CA 1.872 58.060 56.287 -0.164 0.000 0.938 290 K CB -0.321 32.105 32.500 -0.123 0.000 0.737 290 K HN 0.548 nan 8.250 nan 0.000 0.458 291 T N -1.207 113.214 114.554 -0.222 0.000 3.113 291 T HA 0.051 4.400 4.350 -0.002 0.000 0.256 291 T C 0.604 175.176 174.700 -0.213 0.000 1.131 291 T CA -0.172 61.803 62.100 -0.208 0.000 1.074 291 T CB 0.063 68.792 68.868 -0.232 0.000 0.944 291 T HN -0.164 nan 8.240 nan 0.000 0.516 292 L N 3.496 124.578 121.223 -0.235 0.000 2.417 292 L HA 0.538 4.877 4.340 -0.002 0.000 0.268 292 L C 0.676 177.489 176.870 -0.095 0.000 1.158 292 L CA 0.252 54.999 54.840 -0.155 0.000 0.819 292 L CB 1.170 43.161 42.059 -0.113 0.000 1.112 292 L HN 0.532 nan 8.230 nan 0.000 0.458 293 T N -1.245 113.276 114.554 -0.056 0.000 2.896 293 T HA 0.505 4.854 4.350 -0.002 0.000 0.297 293 T C 1.043 175.715 174.700 -0.046 0.000 1.108 293 T CA -0.308 61.753 62.100 -0.066 0.000 1.004 293 T CB 1.350 70.183 68.868 -0.058 0.000 1.159 293 T HN 0.604 nan 8.240 nan 0.000 0.499 294 G N 0.420 109.149 108.800 -0.118 0.000 2.547 294 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.221 294 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.221 294 G C 1.297 176.165 174.900 -0.052 0.000 1.140 294 G CA 1.553 46.576 45.100 -0.128 0.000 0.760 294 G HN 0.736 nan 8.290 nan 0.000 0.583 295 Q N 0.379 120.128 119.800 -0.086 0.000 2.083 295 Q HA 0.062 4.401 4.340 -0.002 0.000 0.198 295 Q C 2.541 178.562 176.000 0.035 0.000 0.969 295 Q CA 1.479 57.281 55.803 -0.002 0.000 0.838 295 Q CB -0.241 28.529 28.738 0.052 0.000 0.900 295 Q HN 0.483 nan 8.270 nan 0.000 0.436 296 K N -0.899 119.521 120.400 0.034 0.000 2.147 296 K HA -0.134 4.185 4.320 -0.002 0.000 0.205 296 K C 1.914 178.557 176.600 0.071 0.000 1.049 296 K CA 1.116 57.427 56.287 0.039 0.000 0.936 296 K CB -0.237 32.273 32.500 0.017 0.000 0.722 296 K HN 0.206 nan 8.250 nan 0.000 0.446 297 F N 1.915 121.837 119.950 -0.048 0.000 2.098 297 F HA -0.177 4.349 4.527 -0.002 0.000 0.294 297 F C 1.943 177.728 175.800 -0.025 0.000 1.107 297 F CA 1.039 59.016 58.000 -0.038 0.000 1.234 297 F CB -0.109 38.853 39.000 -0.062 0.000 1.002 297 F HN -0.174 nan 8.300 nan 0.000 0.472 298 I N 0.920 121.504 120.570 0.023 0.000 2.145 298 I HA -0.335 3.834 4.170 -0.002 0.000 0.244 298 I C 2.009 178.066 176.117 -0.100 0.000 1.075 298 I CA 1.732 62.999 61.300 -0.055 0.000 1.332 298 I CB -1.515 36.506 38.000 0.036 0.000 1.033 298 I HN 0.202 nan 8.210 nan 0.000 0.410 299 D N 0.483 120.853 120.400 -0.050 0.000 2.144 299 D HA -0.124 4.515 4.640 -0.002 0.000 0.200 299 D C 2.322 178.582 176.300 -0.065 0.000 0.978 299 D CA 0.595 54.574 54.000 -0.034 0.000 0.833 299 D CB -0.353 40.446 40.800 -0.001 0.000 0.961 299 D HN 0.304 nan 8.370 nan 0.000 0.470 300 L N 0.343 121.507 121.223 -0.100 0.000 2.013 300 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 300 L C 2.057 178.834 176.870 -0.156 0.000 1.073 300 L CA 1.402 56.172 54.840 -0.117 0.000 0.753 300 L CB -0.148 41.833 42.059 -0.131 0.000 0.890 300 L HN -0.020 nan 8.230 nan 0.000 0.432 301 I N -0.381 120.043 120.570 -0.242 0.000 2.233 301 I HA -0.250 3.919 4.170 -0.002 0.000 0.243 301 I C 2.544 178.609 176.117 -0.087 0.000 1.093 301 I CA 1.070 62.257 61.300 -0.188 0.000 1.380 301 I CB -0.370 37.474 38.000 -0.261 0.000 1.067 301 I HN 0.147 nan 8.210 nan 0.000 0.413 302 K N 0.892 121.250 120.400 -0.070 0.000 2.160 302 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 302 K C 1.148 177.743 176.600 -0.009 0.000 1.047 302 K CA 1.749 58.023 56.287 -0.022 0.000 0.930 302 K CB -0.409 32.086 32.500 -0.008 0.000 0.720 302 K HN 0.496 nan 8.250 nan 0.000 0.450 303 N N 0.028 118.717 118.700 -0.019 0.000 2.230 303 N HA 0.102 4.841 4.740 -0.002 0.000 0.202 303 N C -0.465 175.046 175.510 0.002 0.000 1.119 303 N CA -0.535 52.513 53.050 -0.003 0.000 0.851 303 N CB 0.665 39.149 38.487 -0.005 0.000 0.990 303 N HN 0.072 nan 8.380 nan 0.000 0.497 304 A N 1.311 124.128 122.820 -0.005 0.000 2.546 304 A HA 0.050 4.369 4.320 -0.002 0.000 0.243 304 A C 0.483 178.104 177.584 0.062 0.000 1.063 304 A CA 0.134 52.182 52.037 0.019 0.000 0.757 304 A CB 0.220 19.235 19.000 0.024 0.000 0.991 304 A HN 0.026 nan 8.150 nan 0.000 0.503 305 K N 2.331 122.794 120.400 0.105 0.000 2.218 305 K HA 0.317 4.636 4.320 -0.002 0.000 0.276 305 K C 0.244 176.917 176.600 0.122 0.000 1.022 305 K CA -0.506 55.850 56.287 0.115 0.000 0.946 305 K CB 1.100 33.687 32.500 0.145 0.000 1.000 305 K HN 0.553 nan 8.250 nan 0.000 0.468 306 I N 3.043 123.663 120.570 0.084 0.000 2.406 306 I HA 0.175 4.344 4.170 -0.002 0.000 0.293 306 I C 0.710 176.865 176.117 0.064 0.000 1.101 306 I CA 0.647 61.989 61.300 0.071 0.000 1.334 306 I CB -0.012 38.017 38.000 0.049 0.000 1.421 306 I HN 0.634 nan 8.210 nan 0.000 0.513 307 T N 6.695 121.290 114.554 0.067 0.000 2.886 307 T HA 0.415 4.764 4.350 -0.002 0.000 0.330 307 T C -0.719 173.993 174.700 0.021 0.000 1.488 307 T CA -0.636 61.484 62.100 0.033 0.000 1.054 307 T CB 1.084 69.956 68.868 0.007 0.000 1.348 307 T HN 0.309 nan 8.240 nan 0.000 0.489 308 L N 3.196 124.426 121.223 0.012 0.000 2.455 308 L HA 0.512 4.851 4.340 -0.002 0.000 0.272 308 L C -0.275 176.590 176.870 -0.007 0.000 1.174 308 L CA -0.365 54.477 54.840 0.004 0.000 0.869 308 L CB 0.854 42.926 42.059 0.022 0.000 1.130 308 L HN 0.358 nan 8.230 nan 0.000 0.474 309 V N 4.367 124.257 119.914 -0.040 0.000 2.487 309 V HA 0.354 4.473 4.120 -0.002 0.000 0.298 309 V C 0.143 176.163 176.094 -0.124 0.000 1.028 309 V CA -0.811 61.460 62.300 -0.049 0.000 0.860 309 V CB 1.765 33.602 31.823 0.024 0.000 0.991 309 V HN 0.646 nan 8.190 nan 0.000 0.427 310 R N 3.287 123.727 120.500 -0.100 0.000 2.291 310 R HA 0.576 4.915 4.340 -0.002 0.000 0.333 310 R C 0.019 176.248 176.300 -0.119 0.000 1.082 310 R CA -0.015 55.995 56.100 -0.150 0.000 0.948 310 R CB 0.874 31.081 30.300 -0.155 0.000 1.009 310 R HN 0.811 nan 8.270 nan 0.000 0.460 311 A N 2.063 124.744 122.820 -0.231 0.000 2.317 311 A HA 0.419 4.738 4.320 -0.002 0.000 0.327 311 A C -0.357 177.141 177.584 -0.145 0.000 1.178 311 A CA -0.453 51.372 52.037 -0.354 0.000 0.817 311 A CB 1.723 20.124 19.000 -0.999 0.000 1.189 311 A HN 0.497 nan 8.150 nan 0.000 0.489 312 S N 1.489 117.207 115.700 0.030 0.000 2.756 312 S HA 0.541 5.010 4.470 -0.002 0.000 0.303 312 S C -1.478 173.296 174.600 0.290 0.000 1.135 312 S CA -0.421 57.890 58.200 0.185 0.000 1.066 312 S CB 0.461 63.797 63.200 0.228 0.000 1.008 312 S HN 1.069 nan 8.310 nan 0.000 0.482 313 L N 7.840 129.157 121.223 0.156 0.000 2.343 313 L HA 0.734 5.073 4.340 -0.002 0.000 0.278 313 L C -2.609 174.135 176.870 -0.210 0.000 0.996 313 L CA -1.876 52.986 54.840 0.036 0.000 0.831 313 L CB 1.676 43.789 42.059 0.090 0.000 1.232 313 L HN 0.344 nan 8.230 nan 0.000 0.413 314 P HA 0.159 nan 4.420 nan 0.000 0.275 314 P C -1.141 176.048 177.300 -0.183 0.000 1.228 314 P CA -0.309 62.378 63.100 -0.688 0.000 0.786 314 P CB 0.713 31.907 31.700 -0.845 0.000 0.927 315 K N 2.334 122.615 120.400 -0.198 0.000 2.326 315 K HA 0.397 4.716 4.320 -0.002 0.000 0.275 315 K C 0.041 176.660 176.600 0.032 0.000 1.018 315 K CA 0.262 56.470 56.287 -0.131 0.000 0.962 315 K CB 0.022 32.440 32.500 -0.137 0.000 0.953 315 K HN 0.525 nan 8.250 nan 0.000 0.475 316 F N -0.693 119.170 119.950 -0.145 0.000 2.665 316 F HA 0.497 5.023 4.527 -0.002 0.000 0.308 316 F C -1.443 174.288 175.800 -0.114 0.000 1.112 316 F CA -1.273 56.667 58.000 -0.099 0.000 0.972 316 F CB 1.469 40.422 39.000 -0.078 0.000 1.295 316 F HN 0.376 nan 8.300 nan 0.000 0.440 317 K N 2.061 122.505 120.400 0.073 0.000 2.550 317 K HA 0.689 5.008 4.320 -0.002 0.000 0.252 317 K C -2.387 174.295 176.600 0.136 0.000 0.943 317 K CA -0.697 55.511 56.287 -0.132 0.000 0.806 317 K CB 2.760 35.190 32.500 -0.116 0.000 1.289 317 K HN 1.184 nan 8.250 nan 0.000 0.435 318 Y N -1.191 119.049 120.300 -0.099 0.000 2.702 318 Y HA 0.371 4.921 4.550 -0.002 0.000 0.336 318 Y C -1.660 174.336 175.900 0.159 0.000 1.203 318 Y CA -1.141 57.031 58.100 0.120 0.000 1.072 318 Y CB 0.925 39.475 38.460 0.149 0.000 1.327 318 Y HN 0.778 nan 8.280 nan 0.000 0.456 319 E N 1.267 121.786 120.200 0.532 0.000 2.222 319 E HA 0.606 4.956 4.350 -0.002 0.000 0.267 319 E C -2.100 174.843 176.600 0.572 0.000 0.963 319 E CA -1.049 55.653 56.400 0.504 0.000 0.837 319 E CB 3.030 32.993 29.700 0.439 0.000 1.183 319 E HN 0.720 nan 8.360 nan 0.000 0.403 320 Y N 0.574 121.071 120.300 0.328 0.000 2.396 320 Y HA 0.292 4.841 4.550 -0.002 0.000 0.332 320 Y C -1.456 174.574 175.900 0.216 0.000 1.034 320 Y CA -0.471 57.804 58.100 0.291 0.000 1.057 320 Y CB 2.465 41.139 38.460 0.356 0.000 1.220 320 Y HN 0.601 nan 8.280 nan 0.000 0.440 321 T N 7.678 122.098 114.554 -0.224 0.000 2.770 321 T HA 0.525 4.874 4.350 -0.002 0.000 0.283 321 T C -1.070 173.466 174.700 -0.275 0.000 0.988 321 T CA -0.390 61.628 62.100 -0.138 0.000 0.957 321 T CB 0.800 69.605 68.868 -0.106 0.000 0.930 321 T HN 0.599 nan 8.240 nan 0.000 0.443 322 I N 2.834 123.390 120.570 -0.022 0.000 2.447 322 I HA 0.411 4.580 4.170 -0.002 0.000 0.287 322 I C -0.569 175.580 176.117 0.053 0.000 1.023 322 I CA -0.922 60.384 61.300 0.009 0.000 1.083 322 I CB 1.182 39.291 38.000 0.180 0.000 1.245 322 I HN 0.405 nan 8.210 nan 0.000 0.434 323 K N 7.639 128.040 120.400 0.002 0.000 2.338 323 K HA 0.216 4.536 4.320 -0.002 0.000 0.290 323 K C 0.441 177.046 176.600 0.008 0.000 1.069 323 K CA 0.000 56.294 56.287 0.011 0.000 0.941 323 K CB 0.972 33.462 32.500 -0.016 0.000 1.023 323 K HN 0.729 nan 8.250 nan 0.000 0.477 324 M N 2.338 121.962 119.600 0.040 0.000 2.556 324 M HA -0.080 4.399 4.480 -0.002 0.000 0.245 324 M C 0.716 176.977 176.300 -0.066 0.000 1.128 324 M CA 0.385 55.695 55.300 0.018 0.000 1.069 324 M CB 0.034 32.670 32.600 0.061 0.000 1.469 324 M HN 0.546 nan 8.290 nan 0.000 0.494 325 N N 1.107 119.688 118.700 -0.199 0.000 2.058 325 N HA -0.261 4.478 4.740 -0.002 0.000 0.200 325 N C 1.475 176.687 175.510 -0.498 0.000 1.033 325 N CA 1.605 54.217 53.050 -0.729 0.000 0.880 325 N CB -0.565 37.486 38.487 -0.728 0.000 1.069 325 N HN 0.281 nan 8.380 nan 0.000 0.461 326 E N 0.076 120.112 120.200 -0.274 0.000 2.058 326 E HA -0.128 4.221 4.350 -0.002 0.000 0.194 326 E C 1.937 178.464 176.600 -0.121 0.000 0.997 326 E CA 1.347 57.644 56.400 -0.173 0.000 0.801 326 E CB -0.511 29.123 29.700 -0.110 0.000 0.746 326 E HN 0.443 nan 8.360 nan 0.000 0.450 327 T N 1.845 116.341 114.554 -0.096 0.000 2.652 327 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 327 T C 2.134 176.805 174.700 -0.047 0.000 1.039 327 T CA 1.185 63.241 62.100 -0.073 0.000 1.153 327 T CB -0.328 68.499 68.868 -0.068 0.000 0.863 327 T HN 0.133 nan 8.240 nan 0.000 0.428 328 L N 0.604 121.822 121.223 -0.008 0.000 2.131 328 L HA -0.089 4.250 4.340 -0.002 0.000 0.210 328 L C 2.688 179.625 176.870 0.112 0.000 1.092 328 L CA 1.314 56.217 54.840 0.105 0.000 0.759 328 L CB -0.598 41.630 42.059 0.281 0.000 0.903 328 L HN 0.354 nan 8.230 nan 0.000 0.435 329 E N -0.612 119.602 120.200 0.023 0.000 2.150 329 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 329 E C 2.279 178.891 176.600 0.021 0.000 0.985 329 E CA 1.256 57.679 56.400 0.039 0.000 0.814 329 E CB -0.037 29.635 29.700 -0.046 0.000 0.752 329 E HN 0.278 nan 8.360 nan 0.000 0.466 330 S N 0.213 115.905 115.700 -0.014 0.000 2.474 330 S HA -0.074 4.395 4.470 -0.002 0.000 0.235 330 S C 1.596 176.188 174.600 -0.013 0.000 0.997 330 S CA 0.445 58.631 58.200 -0.024 0.000 0.949 330 S CB 0.115 63.285 63.200 -0.050 0.000 0.766 330 S HN 0.079 nan 8.310 nan 0.000 0.517 331 L N 0.197 121.425 121.223 0.009 0.000 2.554 331 L HA 0.459 4.798 4.340 -0.002 0.000 0.225 331 L C 1.673 178.573 176.870 0.050 0.000 1.104 331 L CA 1.113 55.962 54.840 0.015 0.000 0.866 331 L CB 0.360 42.428 42.059 0.016 0.000 1.047 331 L HN 0.495 nan 8.230 nan 0.000 0.468 332 G N -1.124 107.716 108.800 0.066 0.000 2.480 332 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.193 332 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.193 332 G C 0.654 175.614 174.900 0.100 0.000 1.004 332 G CA 0.088 45.230 45.100 0.070 0.000 0.696 332 G HN 0.125 nan 8.290 nan 0.000 0.478 333 M N 3.783 123.470 119.600 0.145 0.000 3.011 333 M HA 0.383 4.862 4.480 -0.002 0.000 0.292 333 M C 1.646 178.108 176.300 0.270 0.000 1.440 333 M CA 1.032 56.451 55.300 0.198 0.000 1.552 333 M CB 0.024 32.780 32.600 0.260 0.000 1.187 333 M HN 0.365 nan 8.290 nan 0.000 0.520 334 T N -1.137 113.531 114.554 0.190 0.000 3.044 334 T HA 0.070 4.419 4.350 -0.002 0.000 0.237 334 T C 1.111 175.937 174.700 0.211 0.000 1.001 334 T CA 0.609 62.836 62.100 0.212 0.000 1.160 334 T CB -0.183 68.756 68.868 0.120 0.000 0.889 334 T HN 0.472 nan 8.240 nan 0.000 0.442 335 D N 2.645 123.111 120.400 0.110 0.000 2.172 335 D HA -0.031 4.608 4.640 -0.002 0.000 0.196 335 D C 2.256 178.603 176.300 0.078 0.000 0.999 335 D CA 1.542 55.582 54.000 0.066 0.000 0.856 335 D CB -0.614 40.184 40.800 -0.003 0.000 0.934 335 D HN 0.588 nan 8.370 nan 0.000 0.453 336 A N -0.635 122.213 122.820 0.046 0.000 2.070 336 A HA -0.113 4.206 4.320 -0.002 0.000 0.220 336 A C 1.529 179.108 177.584 -0.009 0.000 1.159 336 A CA 0.831 52.882 52.037 0.023 0.000 0.656 336 A CB -0.655 18.301 19.000 -0.073 0.000 0.800 336 A HN 0.258 nan 8.150 nan 0.000 0.453 337 F N -0.859 119.233 119.950 0.236 0.000 2.695 337 F HA 0.350 4.877 4.527 -0.001 0.000 0.303 337 F C 0.029 175.954 175.800 0.208 0.000 1.091 337 F CA -0.130 58.021 58.000 0.251 0.000 1.300 337 F CB 0.285 39.388 39.000 0.173 0.000 1.071 337 F HN -0.056 nan 8.300 nan 0.000 0.578 338 L N 1.339 122.711 121.223 0.248 0.000 2.280 338 L HA 0.343 4.682 4.340 -0.002 0.000 0.287 338 L C -1.604 175.228 176.870 -0.062 0.000 1.023 338 L CA -1.949 52.928 54.840 0.061 0.000 0.819 338 L CB 1.090 43.183 42.059 0.056 0.000 1.212 338 L HN -0.234 nan 8.230 nan 0.000 0.420 339 P HA -0.209 nan 4.420 nan 0.000 0.218 339 P C 0.369 177.593 177.300 -0.127 0.000 1.150 339 P CA 1.360 64.194 63.100 -0.443 0.000 0.841 339 P CB 0.043 31.423 31.700 -0.534 0.000 0.784 340 D N -2.549 117.802 120.400 -0.082 0.000 2.559 340 D HA 0.106 4.745 4.640 -0.002 0.000 0.234 340 D C 0.924 177.217 176.300 -0.011 0.000 1.226 340 D CA -0.249 53.730 54.000 -0.036 0.000 0.830 340 D CB -0.037 40.740 40.800 -0.038 0.000 1.028 340 D HN 0.121 nan 8.370 nan 0.000 0.492 341 K N -0.811 119.592 120.400 0.004 0.000 2.473 341 K HA 0.235 4.555 4.320 -0.002 0.000 0.183 341 K C -0.007 176.596 176.600 0.006 0.000 1.854 341 K CA -0.036 56.254 56.287 0.005 0.000 1.084 341 K CB 1.049 33.553 32.500 0.007 0.000 1.684 341 K HN 0.072 nan 8.250 nan 0.000 0.565 342 A N 2.077 124.927 122.820 0.051 0.000 2.546 342 A HA 0.061 4.380 4.320 -0.002 0.000 0.243 342 A C -0.520 177.064 177.584 0.001 0.000 1.063 342 A CA 0.752 52.826 52.037 0.063 0.000 0.757 342 A CB 0.095 19.259 19.000 0.274 0.000 0.991 342 A HN 0.255 nan 8.150 nan 0.000 0.503 343 D N 2.236 122.516 120.400 -0.200 0.000 2.454 343 D HA 0.442 5.081 4.640 -0.002 0.000 0.247 343 D C -1.097 174.950 176.300 -0.422 0.000 1.129 343 D CA -0.252 53.630 54.000 -0.197 0.000 0.877 343 D CB 0.053 40.758 40.800 -0.158 0.000 1.082 343 D HN 0.314 nan 8.370 nan 0.000 0.537 344 F N 1.741 121.672 119.950 -0.031 0.000 2.908 344 F HA 0.085 4.611 4.527 -0.002 0.000 0.328 344 F C 2.077 177.832 175.800 -0.076 0.000 1.211 344 F CA -0.330 57.632 58.000 -0.064 0.000 1.291 344 F CB 0.595 39.553 39.000 -0.069 0.000 0.962 344 F HN 0.291 nan 8.300 nan 0.000 0.505 345 S N -0.748 114.975 115.700 0.038 0.000 2.447 345 S HA -0.136 4.333 4.470 -0.002 0.000 0.233 345 S C 1.658 176.253 174.600 -0.008 0.000 1.006 345 S CA 0.749 58.956 58.200 0.012 0.000 0.957 345 S CB -0.204 62.991 63.200 -0.008 0.000 0.773 345 S HN 0.375 nan 8.310 nan 0.000 0.507 346 K N 0.696 121.092 120.400 -0.007 0.000 2.487 346 K HA 0.256 4.576 4.320 -0.002 0.000 0.192 346 K C 1.505 178.078 176.600 -0.046 0.000 1.027 346 K CA 0.390 56.678 56.287 0.001 0.000 1.054 346 K CB -0.116 32.403 32.500 0.033 0.000 0.824 346 K HN 0.522 nan 8.250 nan 0.000 0.510 347 L N -1.466 119.676 121.223 -0.135 0.000 2.672 347 L HA 0.261 4.600 4.340 -0.002 0.000 0.236 347 L C 0.189 176.926 176.870 -0.222 0.000 1.092 347 L CA 0.101 54.696 54.840 -0.409 0.000 0.887 347 L CB 0.964 42.662 42.059 -0.603 0.000 1.168 347 L HN 0.096 nan 8.230 nan 0.000 0.502 348 G N -0.207 108.523 108.800 -0.117 0.000 2.337 348 G HA2 0.328 4.287 3.960 -0.002 0.000 0.310 348 G HA3 0.328 4.287 3.960 -0.002 0.000 0.310 348 G C -1.384 173.469 174.900 -0.078 0.000 1.534 348 G CA -0.331 44.663 45.100 -0.176 0.000 0.982 348 G HN 0.220 nan 8.290 nan 0.000 0.672 349 K N -0.982 119.336 120.400 -0.136 0.000 2.090 349 K HA 0.973 5.292 4.320 -0.002 0.000 0.249 349 K C 0.615 177.205 176.600 -0.016 0.000 0.995 349 K CA 0.089 56.342 56.287 -0.057 0.000 0.914 349 K CB 1.558 34.016 32.500 -0.070 0.000 1.057 349 K HN 2.335 nan 8.250 nan 0.000 0.462 350 S N -1.557 114.160 115.700 0.028 0.000 2.575 350 S HA 0.556 5.025 4.470 -0.002 0.000 0.278 350 S C 0.638 175.252 174.600 0.023 0.000 1.139 350 S CA 0.496 58.726 58.200 0.050 0.000 0.954 350 S CB 1.203 64.463 63.200 0.100 0.000 1.054 350 S HN 0.999 nan 8.310 nan 0.000 0.483 351 D N 2.735 123.142 120.400 0.011 0.000 2.087 351 D HA 0.116 4.756 4.640 -0.002 0.000 0.203 351 D C 1.917 178.225 176.300 0.013 0.000 0.976 351 D CA 1.657 55.660 54.000 0.005 0.000 0.865 351 D CB -1.074 39.725 40.800 -0.003 0.000 1.005 351 D HN 1.512 nan 8.370 nan 0.000 0.449 352 I N 0.107 120.687 120.570 0.015 0.000 3.686 352 I HA 0.622 4.791 4.170 -0.002 0.000 0.308 352 I C 1.406 177.537 176.117 0.023 0.000 1.254 352 I CA 1.039 62.348 61.300 0.016 0.000 1.175 352 I CB -0.682 37.325 38.000 0.013 0.000 1.009 352 I HN 0.689 nan 8.210 nan 0.000 0.459 353 G N -0.314 108.505 108.800 0.032 0.000 2.933 353 G HA2 0.522 4.481 3.960 -0.002 0.000 0.203 353 G HA3 0.522 4.481 3.960 -0.002 0.000 0.203 353 G C -1.251 173.683 174.900 0.058 0.000 1.170 353 G CA 0.097 45.225 45.100 0.046 0.000 0.880 353 G HN 0.607 nan 8.290 nan 0.000 0.573 354 N N -1.037 117.719 118.700 0.094 0.000 2.718 354 N HA 0.310 5.049 4.740 -0.002 0.000 0.260 354 N C -1.236 174.389 175.510 0.193 0.000 1.089 354 N CA -0.542 52.575 53.050 0.112 0.000 1.021 354 N CB 1.281 39.817 38.487 0.081 0.000 1.618 354 N HN 0.424 nan 8.380 nan 0.000 0.554 355 L N 3.880 125.205 121.223 0.170 0.000 2.513 355 L HA 0.226 4.565 4.340 -0.002 0.000 0.272 355 L C -0.557 176.486 176.870 0.289 0.000 1.187 355 L CA 0.263 55.195 54.840 0.154 0.000 0.895 355 L CB -0.154 41.960 42.059 0.092 0.000 1.147 355 L HN 0.654 nan 8.230 nan 0.000 0.483 356 Y N 1.813 122.134 120.300 0.035 0.000 2.571 356 Y HA 0.636 5.185 4.550 -0.002 0.000 0.341 356 Y C -0.759 175.090 175.900 -0.085 0.000 1.076 356 Y CA -1.498 56.639 58.100 0.061 0.000 1.029 356 Y CB 0.827 39.333 38.460 0.077 0.000 1.308 356 Y HN 0.243 nan 8.280 nan 0.000 0.461 357 I N 3.544 123.994 120.570 -0.200 0.000 2.379 357 I HA 0.126 4.295 4.170 -0.002 0.000 0.290 357 I C 0.620 176.723 176.117 -0.024 0.000 1.063 357 I CA 0.230 61.345 61.300 -0.307 0.000 1.351 357 I CB 1.288 39.044 38.000 -0.406 0.000 1.410 357 I HN 0.853 nan 8.210 nan 0.000 0.505 358 S N 4.522 120.105 115.700 -0.195 0.000 2.348 358 S HA 0.031 4.500 4.470 -0.002 0.000 0.219 358 S C 0.370 175.161 174.600 0.318 0.000 1.033 358 S CA 0.852 59.098 58.200 0.076 0.000 0.974 358 S CB -0.001 63.126 63.200 -0.122 0.000 0.868 358 S HN 0.655 nan 8.310 nan 0.000 0.459 359 E N -0.035 120.379 120.200 0.358 0.000 2.343 359 E HA 0.414 4.763 4.350 -0.002 0.000 0.278 359 E C -1.815 174.978 176.600 0.322 0.000 0.910 359 E CA -0.424 56.185 56.400 0.350 0.000 0.757 359 E CB 2.603 32.460 29.700 0.261 0.000 1.218 359 E HN -0.117 nan 8.360 nan 0.000 0.435 360 V N 3.216 123.306 119.914 0.293 0.000 2.304 360 V HA 0.193 4.312 4.120 -0.002 0.000 0.269 360 V C -0.642 175.546 176.094 0.157 0.000 1.036 360 V CA -0.554 61.886 62.300 0.233 0.000 0.840 360 V CB 0.616 32.615 31.823 0.293 0.000 1.036 360 V HN 0.464 nan 8.190 nan 0.000 0.466 361 L N 5.578 126.854 121.223 0.089 0.000 2.259 361 L HA 0.437 4.776 4.340 -0.002 0.000 0.288 361 L C -0.081 176.851 176.870 0.104 0.000 1.051 361 L CA 0.277 55.132 54.840 0.025 0.000 0.824 361 L CB 0.224 42.197 42.059 -0.143 0.000 1.206 361 L HN 0.584 nan 8.230 nan 0.000 0.429 362 H N 5.226 124.323 119.070 0.044 0.000 2.511 362 H HA 0.409 4.964 4.556 -0.002 0.000 0.328 362 H C -1.135 174.251 175.328 0.097 0.000 1.044 362 H CA -0.603 55.498 56.048 0.089 0.000 1.212 362 H CB 1.344 31.175 29.762 0.116 0.000 1.428 362 H HN 0.578 nan 8.280 nan 0.000 0.483 363 K N 3.793 124.108 120.400 -0.142 0.000 2.482 363 K HA 0.318 4.637 4.320 -0.002 0.000 0.251 363 K C -1.304 175.309 176.600 0.021 0.000 0.936 363 K CA -0.584 55.708 56.287 0.008 0.000 0.791 363 K CB 1.595 34.111 32.500 0.027 0.000 1.213 363 K HN 0.713 nan 8.250 nan 0.000 0.428 364 T N -0.103 114.569 114.554 0.197 0.000 2.906 364 T HA 0.648 4.997 4.350 -0.002 0.000 0.295 364 T C -1.133 173.786 174.700 0.365 0.000 1.075 364 T CA -0.778 61.506 62.100 0.305 0.000 1.005 364 T CB 1.197 70.317 68.868 0.420 0.000 1.136 364 T HN 0.422 nan 8.240 nan 0.000 0.498 365 F N 1.461 121.506 119.950 0.157 0.000 2.573 365 F HA 0.771 5.297 4.527 -0.002 0.000 0.316 365 F C -1.950 173.770 175.800 -0.135 0.000 1.148 365 F CA -1.342 56.664 58.000 0.010 0.000 0.940 365 F CB 1.437 40.442 39.000 0.008 0.000 1.214 365 F HN 0.760 nan 8.300 nan 0.000 0.448 366 I N 3.908 123.808 120.570 -1.116 0.000 2.785 366 I HA 0.729 4.898 4.170 -0.002 0.000 0.302 366 I C -1.293 174.091 176.117 -1.222 0.000 1.069 366 I CA -0.327 60.374 61.300 -0.998 0.000 1.045 366 I CB 2.284 39.902 38.000 -0.636 0.000 1.236 366 I HN 0.498 nan 8.210 nan 0.000 0.429 367 S N 4.829 120.054 115.700 -0.793 0.000 2.677 367 S HA 0.728 5.197 4.470 -0.002 0.000 0.283 367 S C -1.693 172.566 174.600 -0.568 0.000 1.159 367 S CA -0.464 57.366 58.200 -0.616 0.000 1.001 367 S CB 1.009 64.018 63.200 -0.318 0.000 1.032 367 S HN 0.382 nan 8.310 nan 0.000 0.487 368 V N 5.613 125.076 119.914 -0.752 0.000 2.350 368 V HA 0.600 4.720 4.120 -0.002 0.000 0.285 368 V C -0.223 175.658 176.094 -0.355 0.000 1.014 368 V CA -0.452 61.472 62.300 -0.626 0.000 0.831 368 V CB 1.459 32.620 31.823 -1.104 0.000 1.000 368 V HN 0.895 nan 8.190 nan 0.000 0.433 369 D N 1.717 122.052 120.400 -0.110 0.000 2.895 369 D HA 0.304 4.943 4.640 -0.002 0.000 0.320 369 D C 0.852 177.256 176.300 0.173 0.000 1.249 369 D CA -0.385 53.588 54.000 -0.044 0.000 0.997 369 D CB 1.942 42.697 40.800 -0.075 0.000 1.430 369 D HN 0.522 nan 8.370 nan 0.000 0.558 370 E N 0.033 120.300 120.200 0.110 0.000 2.107 370 E HA -0.037 4.312 4.350 -0.002 0.000 0.191 370 E C 1.911 178.779 176.600 0.446 0.000 0.982 370 E CA 0.808 57.354 56.400 0.243 0.000 0.809 370 E CB 0.346 30.100 29.700 0.091 0.000 0.756 370 E HN 0.281 nan 8.360 nan 0.000 0.459 371 L N -0.405 120.964 121.223 0.244 0.000 2.446 371 L HA 0.191 4.530 4.340 -0.002 0.000 0.219 371 L C 1.601 178.486 176.870 0.025 0.000 1.116 371 L CA 0.682 55.631 54.840 0.181 0.000 0.844 371 L CB 0.315 42.403 42.059 0.050 0.000 0.970 371 L HN 0.437 nan 8.230 nan 0.000 0.457 372 G N -1.211 107.461 108.800 -0.213 0.000 3.714 372 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.146 372 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.146 372 G C 0.867 175.420 174.900 -0.578 0.000 2.286 372 G CA 0.277 44.711 45.100 -1.111 0.000 1.218 372 G HN -0.053 nan 8.290 nan 0.000 0.362 373 T N 1.250 115.578 114.554 -0.377 0.000 2.971 373 T HA 0.573 4.922 4.350 -0.002 0.000 0.252 373 T C 0.735 175.328 174.700 -0.180 0.000 1.022 373 T CA 2.131 64.053 62.100 -0.297 0.000 0.980 373 T CB 0.132 68.783 68.868 -0.361 0.000 1.044 373 T HN 0.883 nan 8.240 nan 0.000 0.501 374 K N 0.712 121.028 120.400 -0.140 0.000 2.340 374 K HA 0.933 5.252 4.320 -0.002 0.000 0.244 374 K C -0.301 176.273 176.600 -0.045 0.000 0.973 374 K CA -0.401 55.838 56.287 -0.079 0.000 0.828 374 K CB 1.047 33.503 32.500 -0.073 0.000 1.226 374 K HN 0.253 nan 8.250 nan 0.000 0.437 375 A N -0.685 122.117 122.820 -0.030 0.000 2.272 375 A HA 0.814 5.133 4.320 -0.002 0.000 0.275 375 A C 0.954 178.537 177.584 -0.001 0.000 1.096 375 A CA 0.157 52.186 52.037 -0.014 0.000 0.822 375 A CB 0.193 19.182 19.000 -0.019 0.000 1.088 375 A HN 2.459 nan 8.150 nan 0.000 0.495 376 G N -0.993 107.812 108.800 0.007 0.000 2.565 376 G HA2 0.476 4.435 3.960 -0.002 0.000 0.229 376 G HA3 0.476 4.435 3.960 -0.002 0.000 0.229 376 G C 0.001 174.914 174.900 0.023 0.000 1.242 376 G CA -0.016 45.089 45.100 0.009 0.000 1.055 376 G HN 1.857 nan 8.290 nan 0.000 0.604 377 A N 0.178 123.011 122.820 0.022 0.000 2.483 377 A HA 0.638 4.957 4.320 -0.002 0.000 0.238 377 A C 1.032 178.632 177.584 0.026 0.000 1.070 377 A CA 0.254 52.314 52.037 0.038 0.000 0.770 377 A CB 0.734 19.747 19.000 0.022 0.000 1.008 377 A HN 1.473 nan 8.150 nan 0.000 0.497 378 V N 2.120 122.054 119.914 0.034 0.000 2.686 378 V HA 0.214 4.333 4.120 -0.002 0.000 0.295 378 V C 1.288 177.388 176.094 0.009 0.000 1.055 378 V CA 0.804 63.116 62.300 0.020 0.000 1.050 378 V CB 1.323 33.159 31.823 0.022 0.000 0.984 378 V HN 1.101 nan 8.190 nan 0.000 0.482 379 T N 2.292 116.848 114.554 0.004 0.000 2.978 379 T HA 0.210 4.559 4.350 -0.002 0.000 0.248 379 T C 0.914 175.613 174.700 -0.002 0.000 1.018 379 T CA 0.699 62.799 62.100 -0.000 0.000 1.026 379 T CB 0.123 68.991 68.868 -0.001 0.000 1.032 379 T HN 0.848 nan 8.240 nan 0.000 0.485 380 S N 1.416 117.115 115.700 -0.002 0.000 2.474 380 S HA 0.631 5.100 4.470 -0.002 0.000 0.276 380 S C -0.288 174.309 174.600 -0.005 0.000 1.227 380 S CA -0.200 57.998 58.200 -0.003 0.000 1.050 380 S CB 0.377 63.576 63.200 -0.003 0.000 0.939 380 S HN 0.134 nan 8.310 nan 0.000 0.490 381 V N 3.028 122.937 119.914 -0.007 0.000 3.007 381 V HA 0.426 4.546 4.120 -0.002 0.000 0.311 381 V C -0.936 175.151 176.094 -0.011 0.000 1.120 381 V CA -0.942 61.352 62.300 -0.010 0.000 0.980 381 V CB 2.178 33.995 31.823 -0.010 0.000 1.033 381 V HN 0.946 nan 8.190 nan 0.000 0.429 382 D N 2.416 122.807 120.400 -0.015 0.000 2.317 382 D HA 0.357 4.996 4.640 -0.002 0.000 0.234 382 D C 0.873 177.163 176.300 -0.016 0.000 1.112 382 D CA 0.041 54.032 54.000 -0.014 0.000 0.840 382 D CB 1.992 42.782 40.800 -0.017 0.000 1.078 382 D HN 0.561 nan 8.370 nan 0.000 0.486 383 I N 2.642 123.204 120.570 -0.013 0.000 2.756 383 I HA -0.171 3.998 4.170 -0.002 0.000 0.262 383 I C 2.088 178.196 176.117 -0.016 0.000 1.225 383 I CA 1.904 63.197 61.300 -0.013 0.000 1.472 383 I CB -1.235 36.759 38.000 -0.010 0.000 1.094 383 I HN 0.648 nan 8.210 nan 0.000 0.454 384 T N -3.275 111.269 114.554 -0.016 0.000 3.086 384 T HA 0.507 4.856 4.350 -0.002 0.000 0.250 384 T C 1.921 176.607 174.700 -0.023 0.000 1.074 384 T CA 0.930 63.019 62.100 -0.018 0.000 0.988 384 T CB -0.079 68.780 68.868 -0.015 0.000 0.988 384 T HN 0.952 nan 8.240 nan 0.000 0.530 385 A N 1.791 124.596 122.820 -0.026 0.000 1.933 385 A HA 0.529 4.848 4.320 -0.002 0.000 0.218 385 A C 1.713 179.272 177.584 -0.041 0.000 1.175 385 A CA 0.790 52.808 52.037 -0.033 0.000 0.628 385 A CB -1.098 17.881 19.000 -0.035 0.000 0.814 385 A HN 0.840 nan 8.150 nan 0.000 0.444 386 A N 0.177 122.972 122.820 -0.041 0.000 2.491 386 A HA 0.510 4.829 4.320 -0.002 0.000 0.261 386 A C 0.823 178.379 177.584 -0.047 0.000 1.101 386 A CA 0.225 52.232 52.037 -0.050 0.000 0.772 386 A CB -0.365 18.607 19.000 -0.047 0.000 1.043 386 A HN 0.757 nan 8.150 nan 0.000 0.501 387 G N 0.701 109.467 108.800 -0.056 0.000 2.671 387 G HA2 0.577 4.536 3.960 -0.002 0.000 0.275 387 G HA3 0.577 4.536 3.960 -0.002 0.000 0.275 387 G C -0.506 174.362 174.900 -0.052 0.000 1.368 387 G CA -0.773 44.299 45.100 -0.046 0.000 1.044 387 G HN 0.677 nan 8.290 nan 0.000 0.543 388 I N 2.306 122.855 120.570 -0.035 0.000 2.390 388 I HA 0.269 4.438 4.170 -0.002 0.000 0.283 388 I C -1.812 174.302 176.117 -0.005 0.000 1.016 388 I CA -1.430 59.855 61.300 -0.026 0.000 1.151 388 I CB 1.925 39.923 38.000 -0.003 0.000 1.293 388 I HN 0.289 nan 8.210 nan 0.000 0.458 389 P HA 0.583 nan 4.420 nan 0.000 0.281 389 P C -0.774 176.701 177.300 0.292 0.000 1.249 389 P CA -0.290 62.848 63.100 0.062 0.000 0.810 389 P CB 1.619 33.240 31.700 -0.132 0.000 1.008 390 V N 0.938 121.008 119.914 0.260 0.000 2.789 390 V HA 0.451 4.570 4.120 -0.002 0.000 0.311 390 V C 0.306 176.441 176.094 0.068 0.000 1.073 390 V CA -1.187 61.212 62.300 0.164 0.000 0.921 390 V CB 1.378 33.237 31.823 0.061 0.000 1.009 390 V HN 0.598 nan 8.190 nan 0.000 0.426 391 N N 2.150 120.776 118.700 -0.124 0.000 2.740 391 N HA -0.164 4.575 4.740 -0.002 0.000 0.248 391 N C -0.478 174.925 175.510 -0.178 0.000 1.062 391 N CA 1.597 54.533 53.050 -0.189 0.000 0.704 391 N CB -1.273 37.162 38.487 -0.088 0.000 0.968 391 N HN 1.184 nan 8.380 nan 0.000 0.547 392 F N -1.012 118.882 119.950 -0.093 0.000 2.408 392 F HA 0.739 5.266 4.527 -0.002 0.000 0.325 392 F C 0.785 176.478 175.800 -0.179 0.000 1.082 392 F CA -0.909 57.013 58.000 -0.130 0.000 1.032 392 F CB 0.952 39.889 39.000 -0.105 0.000 1.259 392 F HN -0.336 nan 8.300 nan 0.000 0.503 393 K N 0.522 120.916 120.400 -0.009 0.000 2.185 393 K HA 0.703 5.022 4.320 -0.002 0.000 0.240 393 K C -0.539 176.081 176.600 0.033 0.000 0.983 393 K CA -0.420 55.742 56.287 -0.208 0.000 0.873 393 K CB 1.497 33.452 32.500 -0.908 0.000 1.118 393 K HN 1.058 nan 8.250 nan 0.000 0.441 394 T N -0.230 114.357 114.554 0.056 0.000 2.841 394 T HA 0.539 4.888 4.350 -0.002 0.000 0.285 394 T C -0.861 173.946 174.700 0.179 0.000 0.991 394 T CA -0.680 61.493 62.100 0.122 0.000 0.966 394 T CB 0.655 69.599 68.868 0.126 0.000 0.962 394 T HN 0.097 nan 8.240 nan 0.000 0.438 395 V N 3.785 123.816 119.914 0.195 0.000 2.376 395 V HA 0.524 4.643 4.120 -0.002 0.000 0.287 395 V C 0.001 176.221 176.094 0.211 0.000 1.015 395 V CA -0.971 61.487 62.300 0.264 0.000 0.834 395 V CB 1.371 33.476 31.823 0.471 0.000 1.001 395 V HN 0.913 nan 8.190 nan 0.000 0.428 396 K N 5.010 125.511 120.400 0.169 0.000 2.339 396 K HA 0.571 4.890 4.320 -0.002 0.000 0.264 396 K C -0.588 176.130 176.600 0.197 0.000 0.986 396 K CA -0.652 55.736 56.287 0.168 0.000 0.866 396 K CB 1.092 33.645 32.500 0.087 0.000 1.103 396 K HN 0.641 nan 8.250 nan 0.000 0.441 397 L N 4.919 126.295 121.223 0.254 0.000 2.423 397 L HA 0.133 4.472 4.340 -0.002 0.000 0.249 397 L C 0.930 178.099 176.870 0.498 0.000 1.276 397 L CA -0.379 54.551 54.840 0.149 0.000 1.199 397 L CB -0.328 41.501 42.059 -0.383 0.000 1.407 397 L HN 0.644 nan 8.230 nan 0.000 0.410 398 N N 2.085 120.993 118.700 0.347 0.000 2.422 398 N HA 0.031 4.770 4.740 -0.002 0.000 0.181 398 N C 0.361 175.826 175.510 -0.075 0.000 1.080 398 N CA 0.279 53.482 53.050 0.254 0.000 0.893 398 N CB 0.449 38.982 38.487 0.077 0.000 0.973 398 N HN 0.576 nan 8.380 nan 0.000 0.456 399 R N -1.584 118.835 120.500 -0.136 0.000 2.762 399 R HA 0.513 4.852 4.340 -0.002 0.000 0.271 399 R C -3.054 173.232 176.300 -0.024 0.000 1.038 399 R CA -1.517 54.301 56.100 -0.469 0.000 0.906 399 R CB -0.009 30.172 30.300 -0.198 0.000 1.259 399 R HN -0.259 nan 8.270 nan 0.000 0.457 400 P HA 0.065 nan 4.420 nan 0.000 0.265 400 P C -1.188 176.277 177.300 0.276 0.000 1.187 400 P CA 0.263 63.477 63.100 0.190 0.000 0.766 400 P CB 0.116 31.831 31.700 0.024 0.000 0.820 401 F N 1.168 121.200 119.950 0.137 0.000 2.711 401 F HA 0.725 5.251 4.527 -0.002 0.000 0.313 401 F C -1.085 174.792 175.800 0.128 0.000 1.141 401 F CA -1.644 56.414 58.000 0.097 0.000 0.941 401 F CB 0.869 39.938 39.000 0.115 0.000 1.349 401 F HN 0.225 nan 8.300 nan 0.000 0.464 402 I N 0.864 121.612 120.570 0.296 0.000 2.797 402 I HA 0.899 5.068 4.170 -0.002 0.000 0.307 402 I C -1.510 174.808 176.117 0.334 0.000 1.033 402 I CA -1.057 60.367 61.300 0.206 0.000 1.071 402 I CB 2.276 40.391 38.000 0.192 0.000 1.255 402 I HN 0.823 nan 8.210 nan 0.000 0.445 403 F N 2.912 122.882 119.950 0.033 0.000 2.629 403 F HA 0.993 5.519 4.527 -0.002 0.000 0.316 403 F C -0.834 174.872 175.800 -0.157 0.000 1.081 403 F CA -0.786 57.148 58.000 -0.111 0.000 0.954 403 F CB 1.322 40.271 39.000 -0.085 0.000 1.337 403 F HN 0.787 nan 8.300 nan 0.000 0.474 404 A N 1.626 124.359 122.820 -0.145 0.000 2.566 404 A HA 0.828 5.147 4.320 -0.002 0.000 0.292 404 A C -1.676 175.957 177.584 0.082 0.000 1.112 404 A CA -0.904 51.077 52.037 -0.093 0.000 0.707 404 A CB 1.592 20.634 19.000 0.069 0.000 1.302 404 A HN 0.797 nan 8.150 nan 0.000 0.409 405 I N 2.375 123.043 120.570 0.163 0.000 2.382 405 I HA 0.380 4.549 4.170 -0.002 0.000 0.286 405 I C -0.504 175.736 176.117 0.205 0.000 1.002 405 I CA -0.338 61.092 61.300 0.216 0.000 1.135 405 I CB 1.203 39.247 38.000 0.074 0.000 1.288 405 I HN 0.669 nan 8.210 nan 0.000 0.448 406 I N 1.808 122.553 120.570 0.293 0.000 2.525 406 I HA 0.528 4.697 4.170 -0.002 0.000 0.301 406 I C -0.335 176.040 176.117 0.432 0.000 0.992 406 I CA -0.743 60.743 61.300 0.310 0.000 1.162 406 I CB 1.875 40.029 38.000 0.257 0.000 1.332 406 I HN 0.411 nan 8.210 nan 0.000 0.458 407 D N 4.139 124.783 120.400 0.406 0.000 2.339 407 D HA 0.076 4.715 4.640 -0.002 0.000 0.256 407 D C 0.613 177.039 176.300 0.210 0.000 1.214 407 D CA -0.016 54.185 54.000 0.335 0.000 0.877 407 D CB 0.707 41.712 40.800 0.342 0.000 1.111 407 D HN 0.508 nan 8.370 nan 0.000 0.478 408 N N 2.055 120.839 118.700 0.139 0.000 2.430 408 N HA -0.157 4.582 4.740 -0.002 0.000 0.186 408 N C 1.366 176.940 175.510 0.105 0.000 1.032 408 N CA 1.055 54.179 53.050 0.124 0.000 0.893 408 N CB -0.035 38.516 38.487 0.107 0.000 0.957 408 N HN 0.573 nan 8.380 nan 0.000 0.442 409 S N -1.473 114.291 115.700 0.107 0.000 2.501 409 S HA 0.012 4.481 4.470 -0.002 0.000 0.220 409 S C 1.692 176.375 174.600 0.139 0.000 0.997 409 S CA 1.012 59.279 58.200 0.111 0.000 0.919 409 S CB -0.017 63.242 63.200 0.099 0.000 0.778 409 S HN 0.407 nan 8.310 nan 0.000 0.523 410 T N -2.568 112.089 114.554 0.172 0.000 2.954 410 T HA 0.303 4.652 4.350 -0.002 0.000 0.252 410 T C 0.453 175.231 174.700 0.130 0.000 0.983 410 T CA 0.187 62.387 62.100 0.166 0.000 0.941 410 T CB -0.153 68.849 68.868 0.223 0.000 1.141 410 T HN 0.227 nan 8.240 nan 0.000 0.500 411 N N 0.709 119.494 118.700 0.143 0.000 2.925 411 N HA -0.099 4.640 4.740 -0.002 0.000 0.244 411 N C -0.551 175.078 175.510 0.199 0.000 1.000 411 N CA 0.387 53.511 53.050 0.124 0.000 0.895 411 N CB -1.990 36.520 38.487 0.039 0.000 1.119 411 N HN 0.532 nan 8.380 nan 0.000 0.569 412 L N 2.006 123.352 121.223 0.205 0.000 2.416 412 L HA 0.243 4.582 4.340 -0.002 0.000 0.272 412 L C -1.578 175.423 176.870 0.218 0.000 1.161 412 L CA -1.207 53.745 54.840 0.187 0.000 0.845 412 L CB 0.340 42.467 42.059 0.114 0.000 1.119 412 L HN -0.140 nan 8.230 nan 0.000 0.464 413 P HA 0.063 nan 4.420 nan 0.000 0.276 413 P C 0.420 177.719 177.300 -0.001 0.000 1.264 413 P CA -0.263 62.862 63.100 0.042 0.000 0.769 413 P CB 1.001 32.558 31.700 -0.239 0.000 0.840 414 I N 2.535 123.118 120.570 0.021 0.000 2.333 414 I HA 0.033 4.202 4.170 -0.002 0.000 0.246 414 I C 1.055 176.979 176.117 -0.322 0.000 1.106 414 I CA 1.006 62.237 61.300 -0.115 0.000 1.411 414 I CB -0.946 36.960 38.000 -0.157 0.000 1.082 414 I HN 0.173 nan 8.210 nan 0.000 0.420 415 F N 0.056 119.926 119.950 -0.134 0.000 2.551 415 F HA 0.605 5.131 4.527 -0.001 0.000 0.316 415 F C -0.145 175.486 175.800 -0.282 0.000 1.089 415 F CA -0.755 57.155 58.000 -0.149 0.000 0.915 415 F CB 2.638 41.575 39.000 -0.106 0.000 1.186 415 F HN -0.289 nan 8.300 nan 0.000 0.456 416 I N 1.729 122.162 120.570 -0.228 0.000 2.619 416 I HA 0.844 5.013 4.170 -0.002 0.000 0.292 416 I C -0.742 174.914 176.117 -0.767 0.000 1.100 416 I CA -0.021 60.880 61.300 -0.664 0.000 1.043 416 I CB 1.718 39.131 38.000 -0.978 0.000 1.239 416 I HN 0.660 nan 8.210 nan 0.000 0.420 417 G N 3.237 111.344 108.800 -1.155 0.000 2.687 417 G HA2 0.709 4.668 3.960 -0.002 0.000 0.291 417 G HA3 0.709 4.668 3.960 -0.002 0.000 0.291 417 G C -1.401 173.201 174.900 -0.498 0.000 1.420 417 G CA -0.357 44.217 45.100 -0.876 0.000 0.796 417 G HN 0.611 nan 8.290 nan 0.000 0.485 418 T N -2.692 111.827 114.554 -0.058 0.000 2.933 418 T HA 0.624 4.973 4.350 -0.002 0.000 0.305 418 T C -1.212 173.418 174.700 -0.116 0.000 1.092 418 T CA -0.639 61.444 62.100 -0.028 0.000 1.008 418 T CB 1.759 70.605 68.868 -0.037 0.000 1.102 418 T HN 0.731 nan 8.240 nan 0.000 0.469 419 V N 4.648 124.299 119.914 -0.439 0.000 2.334 419 V HA 0.387 4.506 4.120 -0.002 0.000 0.281 419 V C 0.614 176.512 176.094 -0.326 0.000 1.016 419 V CA -0.625 61.304 62.300 -0.618 0.000 0.832 419 V CB 0.901 31.950 31.823 -1.290 0.000 0.999 419 V HN 0.944 nan 8.190 nan 0.000 0.439 420 L N 2.885 123.994 121.223 -0.189 0.000 2.500 420 L HA 0.505 4.844 4.340 -0.002 0.000 0.219 420 L C 1.098 178.039 176.870 0.117 0.000 1.057 420 L CA 0.835 55.648 54.840 -0.046 0.000 0.854 420 L CB 0.329 42.319 42.059 -0.115 0.000 1.078 420 L HN 0.781 nan 8.230 nan 0.000 0.480 421 S N 0.104 115.833 115.700 0.048 0.000 2.556 421 S HA 0.759 5.228 4.470 -0.002 0.000 0.271 421 S C -0.805 173.763 174.600 -0.054 0.000 1.135 421 S CA -0.512 57.779 58.200 0.151 0.000 0.858 421 S CB 1.499 64.835 63.200 0.228 0.000 1.114 421 S HN -0.021 nan 8.310 nan 0.000 0.468 422 L N 0.000 121.200 121.223 -0.039 0.000 2.949 422 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 422 L CA 0.000 54.781 54.840 -0.099 0.000 0.813 422 L CB 0.000 41.901 42.059 -0.264 0.000 0.961 422 L HN 0.000 nan 8.230 nan 0.000 0.502