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 2rir_1_E DATA FIRST_RESID -2 DATA SEQUENCE SNAXLTGLKI AVIGGDARQL EIIRKLTEQQ ADIYLVGFDQ LDHGFTGAVK DATA SEQUENCE CNIDEIPFQQ IDSIILPVSA TTGEGVVSTV FSNEEVVLKQ DHLDRTPAHC DATA SEQUENCE VIFSGISNAY LENIAAQAKR KLVKLFERDD IAIYNSIPTV EGTIXLAIQH DATA SEQUENCE TDYTIHGSQV AVLGLGRTGX TIARTFAALG ANVKVGARSS AHLARITEXG DATA SEQUENCE LVPFHTDELK EHVKDIDICI NTIPSXILNQ TVLSSXTPKT LILDLASRPG DATA SEQUENCE GTDFKYAEKQ GIKALLAPGL PGIVAPKTAG QILANVLSKL LAEIQAEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 -2 S CA 0.000 58.200 58.200 0.000 0.000 1.107 -2 S CB 0.000 63.201 63.200 0.001 0.000 0.593 -1 N N 1.136 119.836 118.700 -0.000 0.000 3.267 -1 N HA -0.285 4.455 4.740 -0.000 0.000 0.194 -1 N C 0.130 175.639 175.510 -0.001 0.000 0.368 -1 N CA 2.189 55.238 53.050 -0.001 0.000 2.017 -1 N CB -1.578 36.907 38.487 -0.002 0.000 1.401 -1 N HN 1.407 nan 8.380 nan 0.000 0.383 3 T N 0.930 115.486 114.554 0.003 0.000 2.704 3 T HA 0.383 4.733 4.350 -0.000 0.000 0.271 3 T C 1.178 175.885 174.700 0.011 0.000 1.000 3 T CA 0.867 62.969 62.100 0.004 0.000 1.216 3 T CB -0.127 68.742 68.868 0.002 0.000 0.961 3 T HN 0.798 nan 8.240 nan 0.000 0.515 4 G N 1.975 110.785 108.800 0.017 0.000 2.643 4 G HA2 0.006 3.966 3.960 -0.000 0.000 0.280 4 G HA3 0.006 3.966 3.960 -0.000 0.000 0.280 4 G C -0.670 174.252 174.900 0.036 0.000 1.120 4 G CA -0.673 44.443 45.100 0.027 0.000 1.165 4 G HN 0.844 nan 8.290 nan 0.000 0.540 5 L N 0.020 121.273 121.223 0.050 0.000 2.526 5 L HA 0.638 4.978 4.340 -0.000 0.000 0.263 5 L C -0.416 176.513 176.870 0.098 0.000 0.943 5 L CA -0.786 54.096 54.840 0.070 0.000 0.859 5 L CB 1.634 43.729 42.059 0.061 0.000 1.313 5 L HN 0.231 nan 8.230 nan 0.000 0.406 6 K N 5.677 126.155 120.400 0.130 0.000 2.281 6 K HA 0.590 4.910 4.320 -0.000 0.000 0.272 6 K C -1.144 175.559 176.600 0.171 0.000 1.048 6 K CA -0.432 55.968 56.287 0.189 0.000 0.898 6 K CB 1.361 33.976 32.500 0.191 0.000 1.128 6 K HN 0.371 nan 8.250 nan 0.000 0.460 7 I N 1.929 122.614 120.570 0.192 0.000 2.493 7 I HA 0.309 4.479 4.170 -0.000 0.000 0.298 7 I C -0.277 175.954 176.117 0.190 0.000 0.998 7 I CA -0.511 60.883 61.300 0.158 0.000 1.137 7 I CB 2.013 40.078 38.000 0.108 0.000 1.310 7 I HN 0.559 nan 8.210 nan 0.000 0.445 8 A N 6.126 129.031 122.820 0.141 0.000 2.271 8 A HA 0.769 5.089 4.320 -0.000 0.000 0.317 8 A C -0.800 176.858 177.584 0.124 0.000 1.245 8 A CA -0.522 51.588 52.037 0.122 0.000 0.857 8 A CB 0.684 19.714 19.000 0.050 0.000 1.175 8 A HN 0.436 nan 8.150 nan 0.000 0.512 9 V N 3.817 123.808 119.914 0.128 0.000 2.398 9 V HA 0.482 4.602 4.120 -0.000 0.000 0.286 9 V C -0.315 175.866 176.094 0.144 0.000 1.026 9 V CA -0.160 62.233 62.300 0.154 0.000 0.868 9 V CB 1.043 32.966 31.823 0.166 0.000 0.982 9 V HN 0.723 nan 8.190 nan 0.000 0.443 10 I N 4.242 124.868 120.570 0.094 0.000 2.476 10 I HA 0.676 4.846 4.170 -0.000 0.000 0.281 10 I C 0.651 176.726 176.117 -0.070 0.000 1.040 10 I CA -0.244 61.037 61.300 -0.032 0.000 1.094 10 I CB 1.491 39.495 38.000 0.007 0.000 1.219 10 I HN 0.917 nan 8.210 nan 0.000 0.450 11 G N 3.803 112.417 108.800 -0.311 0.000 2.856 11 G HA2 0.286 4.246 3.960 -0.000 0.000 0.674 11 G HA3 0.286 4.246 3.960 -0.000 0.000 0.674 11 G C -0.152 174.846 174.900 0.163 0.000 1.519 11 G CA -0.325 44.659 45.100 -0.193 0.000 0.940 11 G HN 1.383 nan 8.290 nan 0.000 0.564 12 G N -0.115 108.852 108.800 0.279 0.000 2.362 12 G HA2 0.554 4.514 3.960 -0.000 0.000 0.288 12 G HA3 0.554 4.514 3.960 -0.000 0.000 0.288 12 G C -0.830 174.315 174.900 0.408 0.000 1.305 12 G CA 0.521 45.825 45.100 0.339 0.000 0.910 12 G HN 1.036 nan 8.290 nan 0.000 0.518 13 D N -1.043 119.567 120.400 0.350 0.000 2.595 13 D HA 0.661 5.301 4.640 -0.000 0.000 0.268 13 D C 1.896 178.501 176.300 0.509 0.000 1.181 13 D CA 0.422 54.629 54.000 0.345 0.000 1.085 13 D CB 1.049 41.952 40.800 0.171 0.000 1.186 13 D HN 0.681 nan 8.370 nan 0.000 0.621 14 A N -0.066 122.983 122.820 0.383 0.000 1.903 14 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 14 A C 1.876 179.543 177.584 0.139 0.000 1.191 14 A CA 1.752 53.936 52.037 0.245 0.000 0.638 14 A CB -0.753 18.353 19.000 0.177 0.000 0.823 14 A HN 0.479 nan 8.150 nan 0.000 0.451 15 R N -1.143 119.440 120.500 0.138 0.000 2.140 15 R HA -0.260 4.080 4.340 -0.000 0.000 0.250 15 R C 2.295 178.642 176.300 0.077 0.000 1.150 15 R CA 1.929 58.091 56.100 0.102 0.000 0.966 15 R CB -0.405 29.969 30.300 0.125 0.000 0.869 15 R HN 0.550 nan 8.270 nan 0.000 0.445 16 Q N 0.239 120.106 119.800 0.112 0.000 2.096 16 Q HA -0.021 4.319 4.340 -0.000 0.000 0.197 16 Q C 2.001 177.966 176.000 -0.058 0.000 0.964 16 Q CA 0.848 56.696 55.803 0.074 0.000 0.838 16 Q CB -0.211 28.650 28.738 0.205 0.000 0.906 16 Q HN 0.117 nan 8.270 nan 0.000 0.444 17 L N 0.779 121.939 121.223 -0.104 0.000 2.051 17 L HA -0.238 4.102 4.340 -0.000 0.000 0.214 17 L C 2.139 178.957 176.870 -0.086 0.000 1.076 17 L CA 1.841 56.583 54.840 -0.164 0.000 0.758 17 L CB -0.838 41.126 42.059 -0.158 0.000 0.890 17 L HN 0.227 nan 8.230 nan 0.000 0.433 18 E N -0.293 119.883 120.200 -0.041 0.000 2.023 18 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 18 E C 2.209 178.754 176.600 -0.091 0.000 1.003 18 E CA 1.520 57.898 56.400 -0.037 0.000 0.809 18 E CB -0.279 29.413 29.700 -0.013 0.000 0.755 18 E HN 0.441 nan 8.360 nan 0.000 0.449 19 I N 0.271 120.786 120.570 -0.092 0.000 2.145 19 I HA -0.335 3.835 4.170 -0.000 0.000 0.244 19 I C 2.262 178.261 176.117 -0.196 0.000 1.075 19 I CA 1.218 62.447 61.300 -0.118 0.000 1.332 19 I CB -0.392 37.557 38.000 -0.085 0.000 1.033 19 I HN 0.171 nan 8.210 nan 0.000 0.410 20 I N 0.726 121.128 120.570 -0.280 0.000 2.091 20 I HA -0.367 3.803 4.170 -0.000 0.000 0.239 20 I C 2.864 178.589 176.117 -0.653 0.000 1.061 20 I CA 1.964 62.963 61.300 -0.502 0.000 1.317 20 I CB -0.648 36.933 38.000 -0.699 0.000 1.031 20 I HN 0.303 nan 8.210 nan 0.000 0.401 21 R N 1.607 121.740 120.500 -0.613 0.000 2.127 21 R HA -0.246 4.094 4.340 -0.000 0.000 0.238 21 R C 2.104 178.296 176.300 -0.179 0.000 1.134 21 R CA 1.942 57.833 56.100 -0.348 0.000 0.975 21 R CB -0.419 29.951 30.300 0.117 0.000 0.865 21 R HN 0.211 nan 8.270 nan 0.000 0.447 22 K N 1.331 121.634 120.400 -0.162 0.000 2.062 22 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 22 K C 2.146 178.675 176.600 -0.119 0.000 1.051 22 K CA 1.287 57.507 56.287 -0.112 0.000 0.941 22 K CB -0.191 32.250 32.500 -0.098 0.000 0.719 22 K HN 0.299 nan 8.250 nan 0.000 0.440 23 L N 0.549 121.677 121.223 -0.157 0.000 2.156 23 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 23 L C 2.185 178.978 176.870 -0.127 0.000 1.095 23 L CA 1.591 56.354 54.840 -0.129 0.000 0.770 23 L CB -0.938 41.044 42.059 -0.128 0.000 0.914 23 L HN 0.345 nan 8.230 nan 0.000 0.439 24 T N -2.773 111.671 114.554 -0.184 0.000 2.821 24 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 24 T C 1.599 176.264 174.700 -0.058 0.000 1.046 24 T CA 0.934 62.956 62.100 -0.130 0.000 1.139 24 T CB -0.281 68.491 68.868 -0.161 0.000 0.871 24 T HN 0.313 nan 8.240 nan 0.000 0.454 25 E N 1.359 121.527 120.200 -0.054 0.000 2.209 25 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 25 E C 1.999 178.583 176.600 -0.027 0.000 0.993 25 E CA 0.924 57.309 56.400 -0.024 0.000 0.819 25 E CB -0.065 29.620 29.700 -0.024 0.000 0.745 25 E HN 0.643 nan 8.360 nan 0.000 0.477 26 Q N 0.175 119.952 119.800 -0.039 0.000 2.220 26 Q HA 0.011 4.351 4.340 -0.000 0.000 0.205 26 Q C -0.444 175.540 176.000 -0.027 0.000 0.865 26 Q CA -0.024 55.761 55.803 -0.031 0.000 0.960 26 Q CB 0.510 29.227 28.738 -0.035 0.000 1.097 26 Q HN 0.317 nan 8.270 nan 0.000 0.493 27 Q N -0.961 118.821 119.800 -0.030 0.000 2.395 27 Q HA -0.215 4.125 4.340 -0.000 0.000 0.326 27 Q C -0.441 175.545 176.000 -0.024 0.000 1.302 27 Q CA 0.540 56.328 55.803 -0.026 0.000 0.949 27 Q CB -2.083 26.646 28.738 -0.014 0.000 1.204 27 Q HN 0.336 nan 8.270 nan 0.000 0.444 28 A N 0.771 123.572 122.820 -0.031 0.000 2.366 28 A HA 0.251 4.571 4.320 -0.000 0.000 0.249 28 A C 0.194 177.761 177.584 -0.029 0.000 1.084 28 A CA -0.148 51.879 52.037 -0.018 0.000 0.794 28 A CB 0.460 19.451 19.000 -0.014 0.000 1.034 28 A HN 0.398 nan 8.150 nan 0.000 0.491 29 D N 1.140 121.537 120.400 -0.006 0.000 2.338 29 D HA 0.316 4.956 4.640 -0.000 0.000 0.255 29 D C -0.442 175.828 176.300 -0.049 0.000 1.237 29 D CA 0.818 54.793 54.000 -0.041 0.000 0.883 29 D CB 0.512 41.330 40.800 0.030 0.000 1.087 29 D HN 0.341 nan 8.370 nan 0.000 0.485 30 I N 3.127 123.603 120.570 -0.157 0.000 2.339 30 I HA 0.185 4.355 4.170 -0.000 0.000 0.290 30 I C -0.395 175.574 176.117 -0.246 0.000 0.994 30 I CA -0.828 60.402 61.300 -0.117 0.000 1.191 30 I CB 0.777 38.702 38.000 -0.126 0.000 1.343 30 I HN 0.156 nan 8.210 nan 0.000 0.458 31 Y N 6.365 126.646 120.300 -0.032 0.000 2.342 31 Y HA 0.516 5.066 4.550 -0.000 0.000 0.334 31 Y C -0.342 175.548 175.900 -0.016 0.000 1.067 31 Y CA -0.751 57.326 58.100 -0.039 0.000 1.128 31 Y CB 1.520 39.932 38.460 -0.080 0.000 1.200 31 Y HN 0.360 nan 8.280 nan 0.000 0.464 32 L N 5.259 126.554 121.223 0.121 0.000 2.427 32 L HA 0.536 4.876 4.340 -0.000 0.000 0.264 32 L C -1.008 175.937 176.870 0.125 0.000 0.989 32 L CA -0.635 54.291 54.840 0.143 0.000 0.865 32 L CB 1.292 43.401 42.059 0.082 0.000 1.209 32 L HN 0.464 nan 8.230 nan 0.000 0.430 33 V N 2.446 122.387 119.914 0.045 0.000 2.581 33 V HA 0.956 5.076 4.120 -0.000 0.000 0.303 33 V C 0.700 176.608 176.094 -0.311 0.000 1.041 33 V CA 0.357 62.615 62.300 -0.069 0.000 0.907 33 V CB 1.433 33.217 31.823 -0.065 0.000 0.994 33 V HN 1.079 nan 8.190 nan 0.000 0.442 34 G N 3.738 112.373 108.800 -0.275 0.000 2.149 34 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.235 34 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.235 34 G C -0.416 174.170 174.900 -0.523 0.000 1.018 34 G CA 0.523 45.377 45.100 -0.411 0.000 0.728 34 G HN 1.192 nan 8.290 nan 0.000 0.508 35 F N 0.340 120.336 119.950 0.075 0.000 2.837 35 F HA 0.231 4.758 4.527 -0.000 0.000 0.328 35 F C 1.549 177.412 175.800 0.104 0.000 1.173 35 F CA -0.563 57.490 58.000 0.088 0.000 1.160 35 F CB 0.112 39.117 39.000 0.008 0.000 1.115 35 F HN 0.187 nan 8.300 nan 0.000 0.512 36 D N -0.248 120.284 120.400 0.219 0.000 2.149 36 D HA -0.249 4.391 4.640 -0.000 0.000 0.198 36 D C 1.672 178.070 176.300 0.164 0.000 0.990 36 D CA 1.337 55.435 54.000 0.164 0.000 0.839 36 D CB -0.165 40.695 40.800 0.100 0.000 0.948 36 D HN 0.234 nan 8.370 nan 0.000 0.460 37 Q N -0.801 119.109 119.800 0.183 0.000 2.365 37 Q HA 0.265 4.605 4.340 -0.000 0.000 0.203 37 Q C -0.688 175.428 176.000 0.193 0.000 0.929 37 Q CA -0.148 55.753 55.803 0.163 0.000 0.948 37 Q CB 0.157 28.988 28.738 0.155 0.000 1.043 37 Q HN 0.373 nan 8.270 nan 0.000 0.505 38 L N 0.170 121.530 121.223 0.229 0.000 2.313 38 L HA 0.385 4.725 4.340 -0.000 0.000 0.283 38 L C -0.778 176.163 176.870 0.119 0.000 1.013 38 L CA -0.306 54.644 54.840 0.183 0.000 0.816 38 L CB 1.580 43.736 42.059 0.163 0.000 1.236 38 L HN -0.172 nan 8.230 nan 0.000 0.419 39 D N 1.851 122.261 120.400 0.015 0.000 2.994 39 D HA 0.074 4.714 4.640 -0.000 0.000 0.240 39 D C 1.250 177.434 176.300 -0.194 0.000 1.195 39 D CA 0.241 54.184 54.000 -0.096 0.000 0.957 39 D CB 0.099 40.852 40.800 -0.078 0.000 1.105 39 D HN 0.780 nan 8.370 nan 0.000 0.477 40 H N -0.373 118.589 119.070 -0.179 0.000 2.321 40 H HA 0.059 4.615 4.556 -0.000 0.000 0.300 40 H C 1.469 176.476 175.328 -0.535 0.000 1.087 40 H CA 0.976 56.837 56.048 -0.312 0.000 1.319 40 H CB -0.363 29.306 29.762 -0.154 0.000 1.379 40 H HN 0.141 nan 8.280 nan 0.000 0.501 41 G N 0.084 108.373 108.800 -0.852 0.000 2.326 41 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.286 41 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.286 41 G C -0.550 174.035 174.900 -0.525 0.000 1.096 41 G CA 0.106 44.845 45.100 -0.602 0.000 1.003 41 G HN 0.432 nan 8.290 nan 0.000 0.503 42 F N 0.458 120.425 119.950 0.029 0.000 2.426 42 F HA 0.511 5.038 4.527 -0.000 0.000 0.348 42 F C 1.158 176.986 175.800 0.047 0.000 1.124 42 F CA -0.416 57.647 58.000 0.105 0.000 1.008 42 F CB 2.006 41.109 39.000 0.171 0.000 1.139 42 F HN 0.124 nan 8.300 nan 0.000 0.452 43 T N 2.553 117.229 114.554 0.203 0.000 2.866 43 T HA 0.293 4.643 4.350 -0.000 0.000 0.293 43 T C 1.202 175.956 174.700 0.090 0.000 1.005 43 T CA 1.404 63.566 62.100 0.103 0.000 1.162 43 T CB 0.060 68.966 68.868 0.064 0.000 0.968 43 T HN 1.049 nan 8.240 nan 0.000 0.530 44 G N 3.434 112.261 108.800 0.044 0.000 2.304 44 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.252 44 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.252 44 G C 0.452 175.332 174.900 -0.033 0.000 1.014 44 G CA 0.123 45.219 45.100 -0.006 0.000 0.619 44 G HN 1.606 nan 8.290 nan 0.000 0.525 45 A N 0.457 123.297 122.820 0.033 0.000 2.522 45 A HA 0.524 4.844 4.320 -0.000 0.000 0.256 45 A C 0.611 178.194 177.584 -0.002 0.000 1.086 45 A CA 0.759 52.796 52.037 0.000 0.000 0.763 45 A CB 0.441 19.493 19.000 0.087 0.000 1.024 45 A HN 1.240 nan 8.150 nan 0.000 0.502 46 V N 4.982 124.827 119.914 -0.116 0.000 2.304 46 V HA 0.119 4.239 4.120 -0.000 0.000 0.262 46 V C 0.623 176.714 176.094 -0.006 0.000 1.061 46 V CA -0.560 61.685 62.300 -0.091 0.000 0.872 46 V CB -0.012 31.669 31.823 -0.238 0.000 1.077 46 V HN 0.922 nan 8.190 nan 0.000 0.480 47 K N 2.487 122.929 120.400 0.071 0.000 2.518 47 K HA 0.288 4.608 4.320 -0.000 0.000 0.276 47 K C -0.050 176.595 176.600 0.075 0.000 0.974 47 K CA 0.572 56.921 56.287 0.103 0.000 0.986 47 K CB 0.382 32.971 32.500 0.147 0.000 0.901 47 K HN 0.862 nan 8.250 nan 0.000 0.497 48 C N 1.849 121.192 119.300 0.072 0.000 3.211 48 C HA 0.395 4.855 4.460 -0.000 0.000 0.350 48 C C -1.852 173.155 174.990 0.028 0.000 1.413 48 C CA -0.910 58.142 59.018 0.057 0.000 1.203 48 C CB 1.369 29.164 27.740 0.091 0.000 1.506 48 C HN 0.947 nan 8.230 nan 0.000 0.448 49 N N 0.918 119.622 118.700 0.007 0.000 2.335 49 N HA 0.391 5.131 4.740 -0.000 0.000 0.304 49 N C 0.297 175.780 175.510 -0.045 0.000 1.135 49 N CA -0.369 52.676 53.050 -0.008 0.000 0.817 49 N CB 1.730 40.223 38.487 0.009 0.000 1.294 49 N HN 0.874 nan 8.380 nan 0.000 0.497 50 I N 1.149 121.694 120.570 -0.042 0.000 3.233 50 I HA -0.153 4.016 4.170 -0.000 0.000 0.287 50 I C -0.037 176.059 176.117 -0.035 0.000 1.329 50 I CA 1.315 62.569 61.300 -0.077 0.000 1.385 50 I CB 0.116 38.081 38.000 -0.057 0.000 1.053 50 I HN 0.400 nan 8.210 nan 0.000 0.525 51 D N -0.141 120.263 120.400 0.007 0.000 2.448 51 D HA -0.001 4.639 4.640 -0.000 0.000 0.256 51 D C 1.086 177.400 176.300 0.024 0.000 1.108 51 D CA 0.369 54.420 54.000 0.085 0.000 0.848 51 D CB 0.188 41.049 40.800 0.102 0.000 1.281 51 D HN 0.625 nan 8.370 nan 0.000 0.509 52 E N 0.687 120.867 120.200 -0.034 0.000 2.465 52 E HA 0.202 4.552 4.350 -0.000 0.000 0.195 52 E C 0.498 177.021 176.600 -0.129 0.000 1.028 52 E CA -0.137 56.237 56.400 -0.043 0.000 0.899 52 E CB 0.543 30.242 29.700 -0.002 0.000 1.032 52 E HN 0.143 nan 8.360 nan 0.000 0.468 53 I N 3.411 123.803 120.570 -0.298 0.000 2.517 53 I HA 0.051 4.221 4.170 -0.000 0.000 0.285 53 I C -1.986 173.782 176.117 -0.582 0.000 1.106 53 I CA -2.026 58.907 61.300 -0.611 0.000 1.402 53 I CB 0.443 37.749 38.000 -1.157 0.000 1.399 53 I HN -0.141 nan 8.210 nan 0.000 0.535 54 P HA 0.077 nan 4.420 nan 0.000 0.235 54 P C 0.504 177.652 177.300 -0.254 0.000 1.765 54 P CA -0.077 62.845 63.100 -0.296 0.000 1.034 54 P CB -0.227 31.329 31.700 -0.240 0.000 1.984 55 F N 0.968 120.837 119.950 -0.136 0.000 2.225 55 F HA -0.277 4.250 4.527 -0.000 0.000 0.302 55 F C 2.145 177.893 175.800 -0.087 0.000 1.068 55 F CA 1.685 59.620 58.000 -0.109 0.000 1.327 55 F CB -0.931 38.041 39.000 -0.046 0.000 1.043 55 F HN 0.207 nan 8.300 nan 0.000 0.506 56 Q N 0.051 119.916 119.800 0.108 0.000 2.014 56 Q HA -0.271 4.069 4.340 -0.000 0.000 0.207 56 Q C 1.945 177.965 176.000 0.033 0.000 0.993 56 Q CA 2.176 58.011 55.803 0.053 0.000 0.850 56 Q CB -0.769 27.991 28.738 0.037 0.000 0.916 56 Q HN 0.502 nan 8.270 nan 0.000 0.417 57 Q N -0.240 119.563 119.800 0.005 0.000 2.435 57 Q HA 0.078 4.418 4.340 -0.000 0.000 0.207 57 Q C -0.244 175.775 176.000 0.031 0.000 0.956 57 Q CA -0.104 55.712 55.803 0.022 0.000 0.917 57 Q CB 0.139 28.879 28.738 0.003 0.000 0.997 57 Q HN 0.279 nan 8.270 nan 0.000 0.497 58 I N 2.043 122.608 120.570 -0.009 0.000 2.533 58 I HA -0.104 4.066 4.170 -0.000 0.000 0.284 58 I C 0.781 176.940 176.117 0.069 0.000 1.109 58 I CA 0.535 61.840 61.300 0.008 0.000 1.412 58 I CB 0.813 38.795 38.000 -0.029 0.000 1.396 58 I HN 0.049 nan 8.210 nan 0.000 0.543 59 D N 2.812 123.281 120.400 0.114 0.000 2.262 59 D HA 0.039 4.679 4.640 -0.000 0.000 0.212 59 D C 0.466 176.846 176.300 0.134 0.000 0.964 59 D CA 0.738 54.838 54.000 0.166 0.000 0.875 59 D CB 0.542 41.463 40.800 0.201 0.000 0.996 59 D HN 0.441 nan 8.370 nan 0.000 0.497 60 S N -0.521 115.262 115.700 0.139 0.000 2.541 60 S HA 0.561 5.031 4.470 -0.000 0.000 0.271 60 S C -1.453 173.245 174.600 0.164 0.000 1.133 60 S CA -0.646 57.650 58.200 0.160 0.000 0.876 60 S CB 1.272 64.635 63.200 0.273 0.000 1.105 60 S HN -0.055 nan 8.310 nan 0.000 0.470 61 I N 4.096 124.762 120.570 0.159 0.000 2.389 61 I HA 0.497 4.667 4.170 -0.000 0.000 0.288 61 I C -0.746 175.488 176.117 0.196 0.000 0.999 61 I CA -0.497 60.900 61.300 0.161 0.000 1.129 61 I CB 1.585 39.668 38.000 0.138 0.000 1.288 61 I HN 0.507 nan 8.210 nan 0.000 0.444 62 I N 7.118 127.799 120.570 0.185 0.000 2.355 62 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 62 I C -0.557 175.648 176.117 0.148 0.000 0.999 62 I CA -0.617 60.799 61.300 0.193 0.000 1.163 62 I CB 1.195 39.285 38.000 0.150 0.000 1.316 62 I HN 0.312 nan 8.210 nan 0.000 0.454 63 L N 8.218 129.524 121.223 0.139 0.000 2.387 63 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 63 L C -2.135 174.791 176.870 0.093 0.000 1.059 63 L CA -1.493 53.408 54.840 0.101 0.000 0.801 63 L CB 0.290 42.398 42.059 0.081 0.000 1.223 63 L HN 0.317 nan 8.230 nan 0.000 0.456 64 P HA 0.058 nan 4.420 nan 0.000 0.271 64 P C 0.908 178.212 177.300 0.006 0.000 1.244 64 P CA -0.396 62.741 63.100 0.062 0.000 0.793 64 P CB 0.437 32.168 31.700 0.051 0.000 0.984 65 V N -0.202 119.693 119.914 -0.033 0.000 2.250 65 V HA -0.227 3.893 4.120 -0.000 0.000 0.250 65 V C 1.189 177.170 176.094 -0.190 0.000 1.060 65 V CA 2.625 64.817 62.300 -0.181 0.000 1.030 65 V CB -1.361 30.328 31.823 -0.224 0.000 0.643 65 V HN 0.717 nan 8.190 nan 0.000 0.445 66 S N 0.194 115.828 115.700 -0.110 0.000 2.473 66 S HA 0.607 5.077 4.470 -0.000 0.000 0.312 66 S C 0.938 175.520 174.600 -0.031 0.000 1.087 66 S CA -0.051 58.104 58.200 -0.075 0.000 1.077 66 S CB 1.194 64.362 63.200 -0.054 0.000 1.065 66 S HN 0.489 nan 8.310 nan 0.000 0.510 67 A N 3.464 126.273 122.820 -0.019 0.000 1.852 67 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 67 A C 1.415 179.017 177.584 0.030 0.000 1.215 67 A CA 1.851 53.898 52.037 0.017 0.000 0.641 67 A CB -1.027 17.994 19.000 0.034 0.000 0.838 67 A HN 1.246 nan 8.150 nan 0.000 0.450 68 T N -3.724 110.851 114.554 0.036 0.000 2.830 68 T HA 0.470 4.820 4.350 -0.000 0.000 0.322 68 T C -0.051 174.642 174.700 -0.011 0.000 1.501 68 T CA 0.228 62.342 62.100 0.023 0.000 1.036 68 T CB 0.639 69.553 68.868 0.077 0.000 1.379 68 T HN 1.032 nan 8.240 nan 0.000 0.493 69 T N 0.393 114.906 114.554 -0.068 0.000 2.753 69 T HA 0.494 4.844 4.350 -0.000 0.000 0.309 69 T C 1.861 176.457 174.700 -0.173 0.000 1.043 69 T CA 0.480 62.525 62.100 -0.092 0.000 0.964 69 T CB -0.264 68.550 68.868 -0.090 0.000 1.206 69 T HN 1.028 nan 8.240 nan 0.000 0.528 70 G N -0.518 108.192 108.800 -0.151 0.000 2.511 70 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 70 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 70 G C 1.311 175.975 174.900 -0.392 0.000 1.218 70 G CA 0.835 45.827 45.100 -0.180 0.000 0.788 70 G HN 0.878 nan 8.290 nan 0.000 0.560 71 E N 0.284 120.295 120.200 -0.315 0.000 2.472 71 E HA 0.112 4.462 4.350 -0.000 0.000 0.200 71 E C 1.683 177.955 176.600 -0.547 0.000 1.046 71 E CA 0.438 56.635 56.400 -0.338 0.000 0.871 71 E CB -0.258 29.340 29.700 -0.171 0.000 0.806 71 E HN 0.509 nan 8.360 nan 0.000 0.533 72 G N 0.863 109.233 108.800 -0.716 0.000 2.134 72 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.209 72 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.209 72 G C 0.250 175.043 174.900 -0.178 0.000 0.993 72 G CA 0.209 44.930 45.100 -0.633 0.000 0.669 72 G HN 0.404 nan 8.290 nan 0.000 0.519 73 V N -0.563 119.262 119.914 -0.149 0.000 2.572 73 V HA 0.695 4.815 4.120 -0.000 0.000 0.291 73 V C 0.789 176.857 176.094 -0.045 0.000 1.039 73 V CA -0.546 61.711 62.300 -0.070 0.000 1.055 73 V CB 1.554 33.337 31.823 -0.066 0.000 0.969 73 V HN 0.671 nan 8.190 nan 0.000 0.482 74 V N 4.981 124.880 119.914 -0.024 0.000 2.498 74 V HA 0.245 4.365 4.120 -0.000 0.000 0.279 74 V C 0.993 177.067 176.094 -0.033 0.000 1.048 74 V CA 0.207 62.497 62.300 -0.017 0.000 0.967 74 V CB 1.223 33.036 31.823 -0.015 0.000 0.988 74 V HN 1.122 nan 8.190 nan 0.000 0.473 75 S N 3.960 119.645 115.700 -0.024 0.000 2.643 75 S HA 0.026 4.496 4.470 -0.000 0.000 0.329 75 S C 0.774 175.355 174.600 -0.033 0.000 1.193 75 S CA -0.157 58.026 58.200 -0.028 0.000 1.293 75 S CB -0.536 62.653 63.200 -0.018 0.000 1.205 75 S HN 1.024 nan 8.310 nan 0.000 0.550 76 T N 2.871 117.395 114.554 -0.050 0.000 3.400 76 T HA 0.263 4.613 4.350 -0.000 0.000 0.362 76 T C 1.289 175.962 174.700 -0.045 0.000 1.823 76 T CA -0.712 61.351 62.100 -0.062 0.000 1.374 76 T CB 0.624 69.435 68.868 -0.095 0.000 1.130 76 T HN 0.337 nan 8.240 nan 0.000 0.744 77 V N 1.071 120.938 119.914 -0.077 0.000 2.527 77 V HA -0.107 4.013 4.120 -0.000 0.000 0.255 77 V C 1.080 176.955 176.094 -0.365 0.000 1.081 77 V CA 1.818 63.948 62.300 -0.283 0.000 1.092 77 V CB -0.677 30.880 31.823 -0.442 0.000 0.673 77 V HN 0.866 nan 8.190 nan 0.000 0.470 78 F N -0.680 119.371 119.950 0.168 0.000 2.772 78 F HA 0.461 4.988 4.527 0.000 0.000 0.302 78 F C 0.546 176.449 175.800 0.172 0.000 1.136 78 F CA 0.230 58.363 58.000 0.221 0.000 1.322 78 F CB 0.663 39.911 39.000 0.413 0.000 0.967 78 F HN 0.049 nan 8.300 nan 0.000 0.513 79 S N 0.403 116.209 115.700 0.178 0.000 2.542 79 S HA 0.349 4.819 4.470 -0.000 0.000 0.276 79 S C -1.460 173.165 174.600 0.043 0.000 1.148 79 S CA -0.905 57.361 58.200 0.109 0.000 0.886 79 S CB 0.799 64.039 63.200 0.067 0.000 1.109 79 S HN 0.062 nan 8.310 nan 0.000 0.458 80 N N 3.813 122.538 118.700 0.041 0.000 2.521 80 N HA 0.505 5.245 4.740 -0.000 0.000 0.236 80 N C -1.047 174.471 175.510 0.015 0.000 1.067 80 N CA -0.083 52.979 53.050 0.020 0.000 0.939 80 N CB 0.694 39.194 38.487 0.023 0.000 1.201 80 N HN 0.576 nan 8.380 nan 0.000 0.511 81 E N 0.466 120.667 120.200 0.001 0.000 2.935 81 E HA 0.024 4.374 4.350 -0.000 0.000 0.321 81 E C -1.198 175.393 176.600 -0.014 0.000 1.070 81 E CA -0.374 56.025 56.400 -0.003 0.000 0.882 81 E CB 1.218 30.918 29.700 0.001 0.000 1.224 81 E HN 0.343 nan 8.360 nan 0.000 0.445 82 E N 1.813 122.007 120.200 -0.010 0.000 1.865 82 E HA 0.152 4.502 4.350 -0.000 0.000 0.269 82 E C -0.296 176.299 176.600 -0.009 0.000 1.177 82 E CA -0.136 56.256 56.400 -0.014 0.000 0.932 82 E CB 0.978 30.671 29.700 -0.011 0.000 1.066 82 E HN 0.154 nan 8.360 nan 0.000 0.405 83 V N 5.171 125.074 119.914 -0.018 0.000 2.385 83 V HA 0.208 4.328 4.120 -0.000 0.000 0.269 83 V C -0.454 175.643 176.094 0.005 0.000 1.043 83 V CA -0.390 61.904 62.300 -0.010 0.000 0.906 83 V CB 1.365 33.165 31.823 -0.039 0.000 0.995 83 V HN 0.279 nan 8.190 nan 0.000 0.467 84 V N 8.494 128.431 119.914 0.039 0.000 2.384 84 V HA 0.556 4.676 4.120 -0.000 0.000 0.287 84 V C -0.450 175.731 176.094 0.145 0.000 1.020 84 V CA -0.744 61.590 62.300 0.057 0.000 0.850 84 V CB 1.565 33.408 31.823 0.033 0.000 0.987 84 V HN 0.944 nan 8.190 nan 0.000 0.436 85 L N 8.052 129.369 121.223 0.157 0.000 2.281 85 L HA 0.516 4.856 4.340 -0.000 0.000 0.285 85 L C 0.093 177.149 176.870 0.310 0.000 1.074 85 L CA 0.488 55.482 54.840 0.256 0.000 0.817 85 L CB 0.499 42.667 42.059 0.181 0.000 1.168 85 L HN 0.673 nan 8.230 nan 0.000 0.434 86 K N 3.017 123.620 120.400 0.339 0.000 2.166 86 K HA 0.242 4.562 4.320 -0.000 0.000 0.245 86 K C 0.290 176.846 176.600 -0.074 0.000 0.967 86 K CA -0.744 55.574 56.287 0.052 0.000 0.863 86 K CB 1.803 34.183 32.500 -0.199 0.000 1.107 86 K HN 0.545 nan 8.250 nan 0.000 0.436 87 Q N 1.852 121.594 119.800 -0.096 0.000 2.062 87 Q HA -0.301 4.039 4.340 -0.000 0.000 0.209 87 Q C 1.316 177.199 176.000 -0.194 0.000 0.996 87 Q CA 2.661 58.375 55.803 -0.148 0.000 0.859 87 Q CB -0.430 28.236 28.738 -0.119 0.000 0.920 87 Q HN 0.776 nan 8.270 nan 0.000 0.415 88 D N -1.656 118.601 120.400 -0.239 0.000 2.172 88 D HA -0.240 4.400 4.640 -0.000 0.000 0.196 88 D C 1.427 177.539 176.300 -0.314 0.000 0.999 88 D CA 1.881 55.722 54.000 -0.266 0.000 0.856 88 D CB -0.154 40.473 40.800 -0.288 0.000 0.934 88 D HN 0.667 nan 8.370 nan 0.000 0.453 89 H N -0.669 118.218 119.070 -0.304 0.000 2.326 89 H HA 0.032 4.588 4.556 -0.000 0.000 0.301 89 H C 2.155 177.030 175.328 -0.756 0.000 1.081 89 H CA 1.105 56.732 56.048 -0.703 0.000 1.334 89 H CB 0.011 29.270 29.762 -0.838 0.000 1.385 89 H HN 0.149 nan 8.280 nan 0.000 0.504 90 L N 0.469 121.488 121.223 -0.341 0.000 2.141 90 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 90 L C 1.686 178.434 176.870 -0.202 0.000 1.094 90 L CA 0.816 55.497 54.840 -0.264 0.000 0.763 90 L CB -0.274 41.672 42.059 -0.188 0.000 0.908 90 L HN 0.332 nan 8.230 nan 0.000 0.437 91 D N 0.390 120.682 120.400 -0.181 0.000 2.117 91 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 91 D C 2.224 178.461 176.300 -0.104 0.000 0.987 91 D CA 1.095 55.018 54.000 -0.128 0.000 0.829 91 D CB -0.085 40.647 40.800 -0.113 0.000 0.961 91 D HN 0.226 nan 8.370 nan 0.000 0.460 92 R N -0.109 120.327 120.500 -0.107 0.000 2.316 92 R HA 0.038 4.378 4.340 -0.000 0.000 0.202 92 R C 0.828 177.120 176.300 -0.014 0.000 1.029 92 R CA 0.272 56.351 56.100 -0.036 0.000 1.018 92 R CB -0.075 30.241 30.300 0.027 0.000 0.888 92 R HN 0.004 nan 8.270 nan 0.000 0.471 93 T N 1.667 116.184 114.554 -0.061 0.000 2.913 93 T HA 0.289 4.639 4.350 -0.000 0.000 0.287 93 T C -2.383 172.249 174.700 -0.112 0.000 1.008 93 T CA -2.171 59.899 62.100 -0.051 0.000 1.067 93 T CB 1.396 70.229 68.868 -0.058 0.000 0.996 93 T HN -0.082 nan 8.240 nan 0.000 0.513 94 P HA 0.313 nan 4.420 nan 0.000 0.274 94 P C 0.168 177.267 177.300 -0.335 0.000 1.256 94 P CA -0.370 62.566 63.100 -0.273 0.000 0.795 94 P CB 0.330 31.773 31.700 -0.430 0.000 1.038 95 A N 1.320 124.013 122.820 -0.212 0.000 1.865 95 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 95 A C 1.987 179.490 177.584 -0.135 0.000 1.191 95 A CA 1.937 53.902 52.037 -0.120 0.000 0.623 95 A CB -2.074 16.913 19.000 -0.021 0.000 0.826 95 A HN 0.811 nan 8.150 nan 0.000 0.444 96 H N -1.159 117.906 119.070 -0.010 0.000 2.489 96 H HA -0.085 4.471 4.556 -0.000 0.000 0.293 96 H C 1.238 176.561 175.328 -0.010 0.000 1.066 96 H CA 0.956 57.000 56.048 -0.007 0.000 1.305 96 H CB -1.647 28.118 29.762 0.006 0.000 1.386 96 H HN 0.484 nan 8.280 nan 0.000 0.551 97 C N 2.922 122.012 119.300 -0.351 0.000 2.596 97 C HA 0.302 4.762 4.460 -0.000 0.000 0.414 97 C C 0.528 175.457 174.990 -0.102 0.000 1.396 97 C CA -0.423 58.502 59.018 -0.155 0.000 1.698 97 C CB -0.946 26.678 27.740 -0.193 0.000 2.572 97 C HN 0.313 nan 8.230 nan 0.000 0.604 98 V N 8.064 127.930 119.914 -0.080 0.000 2.555 98 V HA 0.449 4.569 4.120 -0.000 0.000 0.302 98 V C 0.115 176.053 176.094 -0.260 0.000 1.038 98 V CA -0.390 61.777 62.300 -0.221 0.000 0.887 98 V CB 1.697 33.316 31.823 -0.340 0.000 0.991 98 V HN 0.744 nan 8.190 nan 0.000 0.434 99 I N 4.640 125.036 120.570 -0.289 0.000 2.304 99 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 99 I C -0.672 175.275 176.117 -0.284 0.000 1.018 99 I CA 0.160 61.353 61.300 -0.179 0.000 1.260 99 I CB 0.585 38.522 38.000 -0.106 0.000 1.390 99 I HN 0.407 nan 8.210 nan 0.000 0.475 100 F N 4.780 124.751 119.950 0.034 0.000 2.420 100 F HA 0.574 5.101 4.527 -0.000 0.000 0.342 100 F C 0.607 176.428 175.800 0.034 0.000 1.113 100 F CA -0.034 57.989 58.000 0.039 0.000 1.059 100 F CB 1.798 40.827 39.000 0.048 0.000 1.128 100 F HN 0.445 nan 8.300 nan 0.000 0.475 101 S N 1.284 117.123 115.700 0.232 0.000 2.776 101 S HA 0.695 5.165 4.470 -0.000 0.000 0.292 101 S C 0.453 175.110 174.600 0.096 0.000 1.187 101 S CA -0.035 58.239 58.200 0.122 0.000 0.834 101 S CB 1.131 64.365 63.200 0.056 0.000 1.199 101 S HN 0.709 nan 8.310 nan 0.000 0.514 102 G N 0.846 109.621 108.800 -0.040 0.000 2.615 102 G HA2 0.307 4.267 3.960 -0.000 0.000 0.213 102 G HA3 0.307 4.267 3.960 -0.000 0.000 0.213 102 G C 0.513 175.311 174.900 -0.170 0.000 1.215 102 G CA 0.557 45.541 45.100 -0.194 0.000 0.843 102 G HN 0.937 nan 8.290 nan 0.000 0.571 103 I N -1.609 118.822 120.570 -0.231 0.000 2.947 103 I HA 0.680 4.850 4.170 -0.000 0.000 0.314 103 I C 0.273 176.367 176.117 -0.039 0.000 1.028 103 I CA -0.853 60.376 61.300 -0.119 0.000 1.077 103 I CB 2.020 39.925 38.000 -0.158 0.000 1.274 103 I HN 0.074 nan 8.210 nan 0.000 0.485 104 S N 2.297 117.996 115.700 -0.002 0.000 2.558 104 S HA 0.016 4.486 4.470 -0.000 0.000 0.291 104 S C -0.166 174.439 174.600 0.008 0.000 1.306 104 S CA -0.035 58.171 58.200 0.010 0.000 1.056 104 S CB -0.406 62.806 63.200 0.020 0.000 0.836 104 S HN 0.805 nan 8.310 nan 0.000 0.504 105 N N 2.673 121.383 118.700 0.016 0.000 2.533 105 N HA 0.327 5.067 4.740 -0.000 0.000 0.289 105 N C 0.581 176.118 175.510 0.045 0.000 1.103 105 N CA -0.007 53.065 53.050 0.036 0.000 0.877 105 N CB 1.504 40.022 38.487 0.051 0.000 1.419 105 N HN 0.619 nan 8.380 nan 0.000 0.517 106 A N 3.614 126.466 122.820 0.053 0.000 1.903 106 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 106 A C 1.717 179.349 177.584 0.080 0.000 1.191 106 A CA 1.462 53.531 52.037 0.054 0.000 0.638 106 A CB -0.905 18.127 19.000 0.054 0.000 0.823 106 A HN 0.845 nan 8.150 nan 0.000 0.451 107 Y N -0.346 119.946 120.300 -0.014 0.000 2.114 107 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 107 Y C 2.199 178.087 175.900 -0.019 0.000 1.143 107 Y CA 1.906 59.996 58.100 -0.016 0.000 1.135 107 Y CB -0.165 38.286 38.460 -0.015 0.000 0.980 107 Y HN 0.252 nan 8.280 nan 0.000 0.499 108 L N 0.084 121.288 121.223 -0.030 0.000 2.027 108 L HA -0.215 4.125 4.340 -0.000 0.000 0.206 108 L C 2.227 179.010 176.870 -0.144 0.000 1.074 108 L CA 1.862 56.628 54.840 -0.124 0.000 0.745 108 L CB -0.427 41.629 42.059 -0.005 0.000 0.898 108 L HN 0.339 nan 8.230 nan 0.000 0.433 109 E N -0.225 119.926 120.200 -0.083 0.000 2.147 109 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 109 E C 1.781 178.314 176.600 -0.110 0.000 1.005 109 E CA 1.719 58.073 56.400 -0.077 0.000 0.810 109 E CB -0.063 29.611 29.700 -0.043 0.000 0.736 109 E HN 0.412 nan 8.360 nan 0.000 0.460 110 N N 0.860 119.474 118.700 -0.143 0.000 2.051 110 N HA -0.141 4.599 4.740 -0.000 0.000 0.192 110 N C 1.792 177.180 175.510 -0.204 0.000 1.049 110 N CA 1.518 54.473 53.050 -0.158 0.000 0.845 110 N CB -0.183 38.212 38.487 -0.154 0.000 1.031 110 N HN 0.249 nan 8.380 nan 0.000 0.425 111 I N -1.473 118.902 120.570 -0.325 0.000 3.001 111 I HA 0.074 4.244 4.170 -0.000 0.000 0.268 111 I C 1.644 177.637 176.117 -0.206 0.000 1.267 111 I CA 1.003 62.126 61.300 -0.295 0.000 1.472 111 I CB -1.338 36.413 38.000 -0.414 0.000 1.089 111 I HN 0.051 nan 8.210 nan 0.000 0.468 112 A N 1.975 124.687 122.820 -0.181 0.000 1.873 112 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 112 A C 2.621 180.136 177.584 -0.115 0.000 1.186 112 A CA 1.858 53.815 52.037 -0.135 0.000 0.616 112 A CB -0.930 18.001 19.000 -0.115 0.000 0.823 112 A HN 0.544 nan 8.150 nan 0.000 0.442 113 A N -1.054 121.702 122.820 -0.108 0.000 1.902 113 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 113 A C 2.123 179.657 177.584 -0.083 0.000 1.181 113 A CA 2.036 54.022 52.037 -0.085 0.000 0.623 113 A CB -0.524 18.432 19.000 -0.074 0.000 0.818 113 A HN 0.526 nan 8.150 nan 0.000 0.443 114 Q N -0.685 119.057 119.800 -0.097 0.000 2.119 114 Q HA 0.048 4.388 4.340 -0.000 0.000 0.201 114 Q C 2.238 178.185 176.000 -0.088 0.000 0.972 114 Q CA 1.661 57.411 55.803 -0.088 0.000 0.847 114 Q CB -0.464 28.217 28.738 -0.095 0.000 0.903 114 Q HN 0.654 nan 8.270 nan 0.000 0.433 115 A N 1.318 124.076 122.820 -0.104 0.000 2.015 115 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 115 A C 0.435 177.967 177.584 -0.088 0.000 1.163 115 A CA 1.167 53.142 52.037 -0.103 0.000 0.646 115 A CB -0.604 18.322 19.000 -0.122 0.000 0.806 115 A HN 0.456 nan 8.150 nan 0.000 0.448 116 K N -1.246 119.105 120.400 -0.083 0.000 3.419 116 K HA -0.206 4.114 4.320 -0.000 0.000 0.272 116 K C -0.708 175.845 176.600 -0.078 0.000 0.973 116 K CA 1.113 57.357 56.287 -0.072 0.000 0.749 116 K CB -2.001 30.465 32.500 -0.056 0.000 1.403 116 K HN 0.420 nan 8.250 nan 0.000 0.456 117 R N 1.305 121.750 120.500 -0.091 0.000 2.637 117 R HA 0.341 4.681 4.340 -0.000 0.000 0.291 117 R C -0.620 175.618 176.300 -0.103 0.000 0.963 117 R CA -1.010 55.030 56.100 -0.100 0.000 0.901 117 R CB 1.453 31.684 30.300 -0.115 0.000 1.160 117 R HN 0.297 nan 8.270 nan 0.000 0.457 118 K N 2.650 122.985 120.400 -0.108 0.000 2.419 118 K HA 0.027 4.347 4.320 -0.000 0.000 0.282 118 K C -0.699 175.806 176.600 -0.159 0.000 1.056 118 K CA -0.024 56.193 56.287 -0.117 0.000 1.035 118 K CB 0.314 32.744 32.500 -0.116 0.000 0.921 118 K HN 0.323 nan 8.250 nan 0.000 0.472 119 L N 5.533 126.681 121.223 -0.125 0.000 2.275 119 L HA 0.284 4.624 4.340 -0.000 0.000 0.288 119 L C -1.147 175.656 176.870 -0.111 0.000 1.046 119 L CA -0.326 54.439 54.840 -0.126 0.000 0.805 119 L CB 1.594 43.605 42.059 -0.080 0.000 1.193 119 L HN 0.274 nan 8.230 nan 0.000 0.426 120 V N 5.584 125.411 119.914 -0.146 0.000 2.313 120 V HA 0.334 4.454 4.120 -0.000 0.000 0.278 120 V C 0.041 176.196 176.094 0.102 0.000 1.017 120 V CA -0.688 61.594 62.300 -0.030 0.000 0.823 120 V CB 0.960 32.743 31.823 -0.066 0.000 1.010 120 V HN 0.667 nan 8.190 nan 0.000 0.443 121 K N 5.212 125.669 120.400 0.096 0.000 2.150 121 K HA 0.343 4.663 4.320 -0.000 0.000 0.261 121 K C 1.020 177.733 176.600 0.188 0.000 1.127 121 K CA -0.181 56.176 56.287 0.116 0.000 0.989 121 K CB 0.516 33.062 32.500 0.077 0.000 1.475 121 K HN 0.568 nan 8.250 nan 0.000 0.391 122 L N 1.280 122.654 121.223 0.251 0.000 2.021 122 L HA -0.254 4.086 4.340 -0.000 0.000 0.215 122 L C 1.583 178.681 176.870 0.380 0.000 1.074 122 L CA 1.424 56.453 54.840 0.315 0.000 0.760 122 L CB -0.391 41.868 42.059 0.334 0.000 0.889 122 L HN 0.560 nan 8.230 nan 0.000 0.433 123 F N 0.262 120.260 119.950 0.080 0.000 2.373 123 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 123 F C 2.458 178.292 175.800 0.057 0.000 1.080 123 F CA 0.955 58.995 58.000 0.066 0.000 1.417 123 F CB -0.709 38.326 39.000 0.059 0.000 1.070 123 F HN 0.190 nan 8.300 nan 0.000 0.546 124 E N -0.268 120.072 120.200 0.234 0.000 2.152 124 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 124 E C 0.792 177.454 176.600 0.102 0.000 0.983 124 E CA 0.178 56.662 56.400 0.139 0.000 0.818 124 E CB 0.078 29.845 29.700 0.112 0.000 0.758 124 E HN 0.262 nan 8.360 nan 0.000 0.467 125 R N 1.623 122.193 120.500 0.117 0.000 2.570 125 R HA -0.039 4.301 4.340 -0.000 0.000 0.277 125 R C 0.402 176.732 176.300 0.051 0.000 1.039 125 R CA -0.256 55.897 56.100 0.088 0.000 1.065 125 R CB 0.327 30.694 30.300 0.112 0.000 0.964 125 R HN 0.074 nan 8.270 nan 0.000 0.428 126 D N 2.204 122.621 120.400 0.028 0.000 2.123 126 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 126 D C 1.394 177.667 176.300 -0.044 0.000 0.992 126 D CA 1.821 55.816 54.000 -0.008 0.000 0.833 126 D CB -0.134 40.659 40.800 -0.013 0.000 0.954 126 D HN 0.629 nan 8.370 nan 0.000 0.455 127 D N 0.744 121.127 120.400 -0.029 0.000 2.097 127 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 127 D C 2.090 178.380 176.300 -0.016 0.000 0.989 127 D CA 0.555 54.501 54.000 -0.091 0.000 0.827 127 D CB -0.690 40.125 40.800 0.026 0.000 0.966 127 D HN 0.158 nan 8.370 nan 0.000 0.456 128 I N 1.573 122.201 120.570 0.098 0.000 2.151 128 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 128 I C 2.645 178.732 176.117 -0.050 0.000 1.080 128 I CA 1.278 62.628 61.300 0.085 0.000 1.339 128 I CB -1.355 36.673 38.000 0.046 0.000 1.039 128 I HN 0.111 nan 8.210 nan 0.000 0.409 129 A N 1.096 123.869 122.820 -0.078 0.000 1.892 129 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 129 A C 2.364 179.890 177.584 -0.097 0.000 1.188 129 A CA 1.842 53.815 52.037 -0.106 0.000 0.631 129 A CB -0.817 18.147 19.000 -0.059 0.000 0.822 129 A HN 0.411 nan 8.150 nan 0.000 0.447 130 I N -2.295 118.203 120.570 -0.120 0.000 2.163 130 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 130 I C 2.439 178.482 176.117 -0.124 0.000 1.081 130 I CA 1.461 62.665 61.300 -0.159 0.000 1.353 130 I CB -0.586 37.263 38.000 -0.252 0.000 1.054 130 I HN 0.420 nan 8.210 nan 0.000 0.407 131 Y N 0.878 121.144 120.300 -0.058 0.000 2.165 131 Y HA -0.284 4.266 4.550 -0.000 0.000 0.286 131 Y C 2.545 178.402 175.900 -0.072 0.000 1.155 131 Y CA 1.160 59.227 58.100 -0.056 0.000 1.164 131 Y CB -0.422 38.004 38.460 -0.057 0.000 0.978 131 Y HN 0.226 nan 8.280 nan 0.000 0.513 132 N N -0.247 118.486 118.700 0.055 0.000 2.309 132 N HA -0.151 4.589 4.740 -0.000 0.000 0.182 132 N C 2.007 177.498 175.510 -0.032 0.000 1.018 132 N CA 1.378 54.396 53.050 -0.052 0.000 0.876 132 N CB -0.458 37.894 38.487 -0.225 0.000 0.972 132 N HN 0.401 nan 8.380 nan 0.000 0.434 133 S N 0.409 116.094 115.700 -0.025 0.000 2.400 133 S HA -0.096 4.374 4.470 -0.000 0.000 0.232 133 S C 2.042 176.652 174.600 0.015 0.000 1.025 133 S CA 0.654 58.848 58.200 -0.011 0.000 0.993 133 S CB -0.574 62.613 63.200 -0.023 0.000 0.808 133 S HN 0.288 nan 8.310 nan 0.000 0.478 134 I N 2.842 123.428 120.570 0.027 0.000 2.099 134 I HA -0.096 4.074 4.170 -0.000 0.000 0.239 134 I C -0.358 175.779 176.117 0.033 0.000 1.066 134 I CA 1.354 62.676 61.300 0.036 0.000 1.324 134 I CB -1.671 36.360 38.000 0.051 0.000 1.037 134 I HN 0.289 nan 8.210 nan 0.000 0.401 135 P HA -0.188 nan 4.420 nan 0.000 0.218 135 P C 1.728 179.050 177.300 0.037 0.000 1.149 135 P CA 1.921 65.038 63.100 0.029 0.000 0.817 135 P CB -0.358 31.358 31.700 0.026 0.000 0.785 136 T N -0.864 113.710 114.554 0.034 0.000 2.833 136 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 136 T C 1.759 176.501 174.700 0.070 0.000 1.054 136 T CA 1.582 63.709 62.100 0.045 0.000 1.135 136 T CB -1.030 67.858 68.868 0.033 0.000 0.869 136 T HN -0.116 nan 8.240 nan 0.000 0.466 137 V N 0.824 120.783 119.914 0.075 0.000 2.427 137 V HA -0.074 4.046 4.120 -0.000 0.000 0.248 137 V C 2.580 178.729 176.094 0.093 0.000 1.051 137 V CA 1.914 64.285 62.300 0.119 0.000 1.048 137 V CB -0.914 30.974 31.823 0.110 0.000 0.666 137 V HN 0.520 nan 8.190 nan 0.000 0.456 138 E N 1.059 121.289 120.200 0.050 0.000 2.051 138 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 138 E C 2.400 179.027 176.600 0.046 0.000 0.991 138 E CA 1.292 57.709 56.400 0.028 0.000 0.799 138 E CB -0.591 29.119 29.700 0.016 0.000 0.748 138 E HN 0.643 nan 8.360 nan 0.000 0.449 139 G N 0.601 109.436 108.800 0.059 0.000 2.476 139 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 139 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 139 G C 1.638 176.597 174.900 0.098 0.000 1.164 139 G CA 1.578 46.719 45.100 0.069 0.000 0.768 139 G HN 0.221 nan 8.290 nan 0.000 0.560 140 T N 1.347 115.979 114.554 0.131 0.000 2.746 140 T HA 0.018 4.368 4.350 -0.000 0.000 0.267 140 T C 1.570 176.429 174.700 0.264 0.000 1.039 140 T CA 0.567 62.785 62.100 0.197 0.000 1.142 140 T CB -0.125 68.888 68.868 0.243 0.000 0.866 140 T HN 0.215 nan 8.240 nan 0.000 0.444 144 A N 0.982 123.910 122.820 0.179 0.000 1.892 144 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 144 A C 1.937 179.558 177.584 0.061 0.000 1.188 144 A CA 2.387 54.523 52.037 0.165 0.000 0.631 144 A CB -0.676 18.503 19.000 0.299 0.000 0.822 144 A HN 0.399 nan 8.150 nan 0.000 0.447 145 I N 0.057 120.647 120.570 0.033 0.000 2.202 145 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 145 I C 2.774 178.857 176.117 -0.056 0.000 1.091 145 I CA 1.735 63.016 61.300 -0.031 0.000 1.368 145 I CB -0.426 37.556 38.000 -0.030 0.000 1.058 145 I HN 0.649 nan 8.210 nan 0.000 0.410 146 Q N -0.134 119.635 119.800 -0.052 0.000 2.451 146 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 146 Q C 1.076 176.918 176.000 -0.264 0.000 0.947 146 Q CA 1.044 56.752 55.803 -0.158 0.000 0.937 146 Q CB -0.078 28.541 28.738 -0.198 0.000 1.025 146 Q HN 0.593 nan 8.270 nan 0.000 0.511 147 H N 1.060 120.105 119.070 -0.041 0.000 2.542 147 H HA 0.214 4.770 4.556 -0.000 0.000 0.283 147 H C 0.079 175.362 175.328 -0.074 0.000 1.059 147 H CA 0.845 56.872 56.048 -0.035 0.000 1.162 147 H CB 0.905 30.662 29.762 -0.008 0.000 1.539 147 H HN 0.396 nan 8.280 nan 0.000 0.543 148 T N -1.558 112.949 114.554 -0.079 0.000 2.887 148 T HA 0.205 4.555 4.350 -0.000 0.000 0.292 148 T C 0.251 174.831 174.700 -0.200 0.000 1.087 148 T CA -0.875 61.076 62.100 -0.248 0.000 1.009 148 T CB 2.615 71.005 68.868 -0.798 0.000 1.203 148 T HN 0.058 nan 8.240 nan 0.000 0.518 149 D N -0.840 119.485 120.400 -0.124 0.000 2.501 149 D HA 0.181 4.821 4.640 -0.000 0.000 0.224 149 D C 0.013 176.361 176.300 0.081 0.000 1.202 149 D CA -0.415 53.584 54.000 -0.002 0.000 0.829 149 D CB -0.526 40.312 40.800 0.063 0.000 1.023 149 D HN 0.730 nan 8.370 nan 0.000 0.499 150 Y N -2.577 117.751 120.300 0.046 0.000 2.665 150 Y HA 0.738 5.288 4.550 -0.000 0.000 0.336 150 Y C -0.136 175.800 175.900 0.059 0.000 1.085 150 Y CA -1.550 56.579 58.100 0.048 0.000 1.096 150 Y CB 0.795 39.286 38.460 0.051 0.000 1.301 150 Y HN -0.261 nan 8.280 nan 0.000 0.493 151 T N 1.589 116.300 114.554 0.262 0.000 2.845 151 T HA 0.331 4.681 4.350 -0.000 0.000 0.288 151 T C 1.124 175.973 174.700 0.249 0.000 0.980 151 T CA -0.374 61.825 62.100 0.166 0.000 1.071 151 T CB 0.456 69.409 68.868 0.143 0.000 0.941 151 T HN 0.754 nan 8.240 nan 0.000 0.487 152 I N 2.411 123.081 120.570 0.168 0.000 2.163 152 I HA -0.126 4.044 4.170 -0.000 0.000 0.243 152 I C 1.547 177.801 176.117 0.227 0.000 1.085 152 I CA 0.886 62.311 61.300 0.208 0.000 1.347 152 I CB -0.215 37.841 38.000 0.094 0.000 1.044 152 I HN 0.679 nan 8.210 nan 0.000 0.408 153 H N 1.634 120.756 119.070 0.088 0.000 3.195 153 H HA -0.082 4.474 4.556 -0.000 0.000 0.302 153 H C 1.211 176.595 175.328 0.093 0.000 0.950 153 H CA 1.094 57.187 56.048 0.074 0.000 1.398 153 H CB 0.278 30.066 29.762 0.044 0.000 1.377 153 H HN 0.512 nan 8.280 nan 0.000 0.572 154 G N 3.920 112.751 108.800 0.052 0.000 2.175 154 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.265 154 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.265 154 G C 0.599 175.557 174.900 0.096 0.000 0.979 154 G CA 0.987 46.147 45.100 0.101 0.000 0.663 154 G HN 0.938 nan 8.290 nan 0.000 0.533 155 S N -0.928 114.851 115.700 0.131 0.000 2.686 155 S HA 0.679 5.149 4.470 -0.000 0.000 0.270 155 S C 0.006 174.654 174.600 0.079 0.000 1.194 155 S CA -0.410 57.859 58.200 0.116 0.000 0.990 155 S CB 1.447 64.806 63.200 0.265 0.000 1.029 155 S HN 0.269 nan 8.310 nan 0.000 0.560 156 Q N 0.861 120.692 119.800 0.052 0.000 2.372 156 Q HA 0.511 4.851 4.340 -0.000 0.000 0.259 156 Q C -1.312 174.720 176.000 0.054 0.000 0.993 156 Q CA -0.459 55.366 55.803 0.037 0.000 0.854 156 Q CB 1.535 30.271 28.738 -0.004 0.000 1.231 156 Q HN 0.530 nan 8.270 nan 0.000 0.462 157 V N 1.568 121.516 119.914 0.056 0.000 2.448 157 V HA 0.721 4.841 4.120 -0.000 0.000 0.295 157 V C -0.321 175.776 176.094 0.005 0.000 1.025 157 V CA -0.796 61.512 62.300 0.014 0.000 0.859 157 V CB 1.718 33.532 31.823 -0.015 0.000 0.988 157 V HN 0.789 nan 8.190 nan 0.000 0.431 158 A N 4.758 127.577 122.820 -0.001 0.000 2.317 158 A HA 0.878 5.198 4.320 -0.000 0.000 0.327 158 A C -0.820 176.760 177.584 -0.007 0.000 1.178 158 A CA -0.538 51.534 52.037 0.058 0.000 0.817 158 A CB 1.527 20.599 19.000 0.120 0.000 1.189 158 A HN 0.662 nan 8.150 nan 0.000 0.489 159 V N 3.280 123.196 119.914 0.004 0.000 2.448 159 V HA 0.311 4.431 4.120 -0.000 0.000 0.295 159 V C -0.939 175.115 176.094 -0.065 0.000 1.025 159 V CA -0.578 61.683 62.300 -0.065 0.000 0.859 159 V CB 1.391 33.157 31.823 -0.095 0.000 0.988 159 V HN 0.709 nan 8.190 nan 0.000 0.431 160 L N 4.690 125.871 121.223 -0.069 0.000 2.268 160 L HA 0.796 5.136 4.340 -0.000 0.000 0.289 160 L C 0.703 177.495 176.870 -0.129 0.000 1.064 160 L CA 0.355 55.137 54.840 -0.096 0.000 0.824 160 L CB 0.245 42.275 42.059 -0.048 0.000 1.202 160 L HN 1.003 nan 8.230 nan 0.000 0.433 161 G N 3.486 112.171 108.800 -0.191 0.000 3.338 161 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.686 161 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.686 161 G C -0.605 174.150 174.900 -0.242 0.000 1.053 161 G CA -0.852 44.124 45.100 -0.206 0.000 0.852 161 G HN 0.519 nan 8.290 nan 0.000 0.545 162 L N 3.447 124.446 121.223 -0.374 0.000 2.796 162 L HA 0.573 4.913 4.340 -0.000 0.000 0.235 162 L C 1.371 177.960 176.870 -0.468 0.000 1.344 162 L CA 0.862 55.453 54.840 -0.415 0.000 1.245 162 L CB -0.386 41.388 42.059 -0.476 0.000 1.556 162 L HN 0.929 nan 8.230 nan 0.000 0.423 163 G N -0.335 108.303 108.800 -0.270 0.000 2.525 163 G HA2 0.179 4.139 3.960 -0.000 0.000 0.287 163 G HA3 0.179 4.139 3.960 -0.000 0.000 0.287 163 G C 0.810 175.643 174.900 -0.110 0.000 1.350 163 G CA -0.534 44.466 45.100 -0.167 0.000 1.039 163 G HN 0.430 nan 8.290 nan 0.000 0.513 164 R N -1.231 119.228 120.500 -0.067 0.000 2.112 164 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 164 R C 2.933 179.196 176.300 -0.061 0.000 1.137 164 R CA 2.486 58.550 56.100 -0.060 0.000 0.944 164 R CB -0.778 29.492 30.300 -0.050 0.000 0.857 164 R HN 0.659 nan 8.270 nan 0.000 0.435 165 T N -1.752 112.770 114.554 -0.053 0.000 2.809 165 T HA 0.050 4.400 4.350 -0.000 0.000 0.260 165 T C 1.479 176.155 174.700 -0.041 0.000 1.039 165 T CA 0.488 62.564 62.100 -0.039 0.000 1.141 165 T CB -0.719 68.134 68.868 -0.025 0.000 0.869 165 T HN 0.318 nan 8.240 nan 0.000 0.437 169 I N 2.178 122.782 120.570 0.057 0.000 2.202 169 I HA -0.056 4.114 4.170 -0.000 0.000 0.242 169 I C 2.891 179.105 176.117 0.163 0.000 1.091 169 I CA 1.619 62.997 61.300 0.129 0.000 1.368 169 I CB -0.274 37.760 38.000 0.057 0.000 1.058 169 I HN 0.333 nan 8.210 nan 0.000 0.410 170 A N 0.584 123.442 122.820 0.064 0.000 1.930 170 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 170 A C 2.423 180.065 177.584 0.097 0.000 1.175 170 A CA 1.490 53.564 52.037 0.061 0.000 0.627 170 A CB -0.574 18.427 19.000 0.001 0.000 0.815 170 A HN 0.301 nan 8.150 nan 0.000 0.443 171 R N -0.686 119.855 120.500 0.069 0.000 2.070 171 R HA -0.118 4.222 4.340 -0.000 0.000 0.233 171 R C 2.256 178.599 176.300 0.070 0.000 1.137 171 R CA 2.179 58.311 56.100 0.054 0.000 0.945 171 R CB -0.579 29.739 30.300 0.029 0.000 0.845 171 R HN 0.529 nan 8.270 nan 0.000 0.430 172 T N 0.357 114.963 114.554 0.085 0.000 2.708 172 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 172 T C 1.539 176.255 174.700 0.026 0.000 1.037 172 T CA 1.459 63.585 62.100 0.044 0.000 1.146 172 T CB -0.389 68.495 68.868 0.026 0.000 0.865 172 T HN 0.138 nan 8.240 nan 0.000 0.435 173 F N 1.708 121.664 119.950 0.010 0.000 2.202 173 F HA 0.009 4.536 4.527 -0.000 0.000 0.301 173 F C 2.603 178.404 175.800 0.003 0.000 1.082 173 F CA 0.737 58.745 58.000 0.014 0.000 1.313 173 F CB -0.581 38.432 39.000 0.022 0.000 1.024 173 F HN 0.155 nan 8.300 nan 0.000 0.495 174 A N -0.362 122.553 122.820 0.159 0.000 1.897 174 A HA 0.034 4.354 4.320 -0.000 0.000 0.215 174 A C 2.369 179.965 177.584 0.020 0.000 1.181 174 A CA 1.347 53.429 52.037 0.075 0.000 0.620 174 A CB -1.177 17.858 19.000 0.059 0.000 0.821 174 A HN 0.267 nan 8.150 nan 0.000 0.443 175 A N -0.966 121.863 122.820 0.015 0.000 2.015 175 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 175 A C 1.833 179.405 177.584 -0.021 0.000 1.163 175 A CA 1.393 53.428 52.037 -0.004 0.000 0.646 175 A CB -0.377 18.621 19.000 -0.003 0.000 0.806 175 A HN 0.389 nan 8.150 nan 0.000 0.448 176 L N -1.310 119.885 121.223 -0.046 0.000 2.552 176 L HA 0.203 4.543 4.340 -0.000 0.000 0.227 176 L C 1.692 178.534 176.870 -0.046 0.000 1.146 176 L CA 1.294 56.101 54.840 -0.054 0.000 0.858 176 L CB -0.366 41.593 42.059 -0.167 0.000 0.969 176 L HN 0.661 nan 8.230 nan 0.000 0.451 177 G N -1.909 106.820 108.800 -0.118 0.000 2.144 177 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 177 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 177 G C 0.476 175.194 174.900 -0.304 0.000 0.988 177 G CA 0.027 44.907 45.100 -0.367 0.000 0.659 177 G HN 0.665 nan 8.290 nan 0.000 0.522 178 A N 0.099 122.885 122.820 -0.057 0.000 2.340 178 A HA 0.623 4.943 4.320 -0.000 0.000 0.268 178 A C 0.471 178.076 177.584 0.035 0.000 1.100 178 A CA -0.371 51.695 52.037 0.048 0.000 0.803 178 A CB 0.300 19.429 19.000 0.215 0.000 1.043 178 A HN 0.337 nan 8.150 nan 0.000 0.488 179 N N 1.569 120.291 118.700 0.036 0.000 2.448 179 N HA 0.241 4.981 4.740 -0.000 0.000 0.250 179 N C -0.877 174.667 175.510 0.056 0.000 1.136 179 N CA 0.091 53.160 53.050 0.033 0.000 0.953 179 N CB 1.031 39.532 38.487 0.023 0.000 1.251 179 N HN 0.331 nan 8.380 nan 0.000 0.502 180 V N 3.094 123.046 119.914 0.064 0.000 2.407 180 V HA 0.257 4.377 4.120 -0.000 0.000 0.278 180 V C 0.541 176.683 176.094 0.081 0.000 1.037 180 V CA -0.659 61.684 62.300 0.072 0.000 0.900 180 V CB 1.210 33.081 31.823 0.079 0.000 0.983 180 V HN 0.508 nan 8.190 nan 0.000 0.459 181 K N 4.336 124.802 120.400 0.110 0.000 2.259 181 K HA 0.836 5.156 4.320 -0.000 0.000 0.252 181 K C -1.565 175.176 176.600 0.236 0.000 0.936 181 K CA -0.687 55.715 56.287 0.193 0.000 0.810 181 K CB 2.577 35.219 32.500 0.237 0.000 1.143 181 K HN 0.505 nan 8.250 nan 0.000 0.427 182 V N 0.760 120.769 119.914 0.159 0.000 2.638 182 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 182 V C -0.614 175.134 176.094 -0.576 0.000 1.052 182 V CA -0.196 62.060 62.300 -0.074 0.000 0.885 182 V CB 1.613 33.373 31.823 -0.105 0.000 0.999 182 V HN 0.962 nan 8.190 nan 0.000 0.424 183 G N 4.306 112.578 108.800 -0.880 0.000 2.348 183 G HA2 0.860 4.820 3.960 -0.000 0.000 0.312 183 G HA3 0.860 4.820 3.960 -0.000 0.000 0.312 183 G C -0.315 174.186 174.900 -0.666 0.000 1.126 183 G CA 0.104 44.340 45.100 -1.440 0.000 0.865 183 G HN 1.718 nan 8.290 nan 0.000 0.474 184 A N 2.282 124.751 122.820 -0.585 0.000 2.568 184 A HA 0.824 5.144 4.320 -0.000 0.000 0.291 184 A C 0.566 177.877 177.584 -0.455 0.000 1.159 184 A CA -0.687 51.133 52.037 -0.361 0.000 0.679 184 A CB 1.255 20.129 19.000 -0.211 0.000 1.285 184 A HN 0.595 nan 8.150 nan 0.000 0.428 185 R N -0.360 119.957 120.500 -0.306 0.000 2.125 185 R HA 0.179 4.519 4.340 -0.000 0.000 0.195 185 R C 1.031 177.243 176.300 -0.147 0.000 1.138 185 R CA 0.949 56.799 56.100 -0.417 0.000 1.123 185 R CB -0.004 30.187 30.300 -0.183 0.000 1.049 185 R HN 0.862 nan 8.270 nan 0.000 0.503 186 S N -0.061 115.599 115.700 -0.067 0.000 2.572 186 S HA 0.036 4.506 4.470 -0.000 0.000 0.279 186 S C 0.885 175.460 174.600 -0.043 0.000 1.341 186 S CA -0.353 57.795 58.200 -0.087 0.000 1.043 186 S CB 1.691 64.724 63.200 -0.279 0.000 0.887 186 S HN 0.144 nan 8.310 nan 0.000 0.516 187 S N 2.526 118.210 115.700 -0.025 0.000 2.402 187 S HA -0.031 4.439 4.470 -0.000 0.000 0.229 187 S C 2.227 176.815 174.600 -0.021 0.000 1.021 187 S CA 1.002 59.200 58.200 -0.004 0.000 0.974 187 S CB -0.894 62.305 63.200 -0.002 0.000 0.800 187 S HN 0.913 nan 8.310 nan 0.000 0.484 188 A N 1.426 124.204 122.820 -0.070 0.000 1.855 188 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 188 A C 1.679 179.263 177.584 -0.001 0.000 1.191 188 A CA 1.580 53.578 52.037 -0.065 0.000 0.613 188 A CB -1.097 17.828 19.000 -0.126 0.000 0.829 188 A HN 0.638 nan 8.150 nan 0.000 0.442 189 H N -1.165 117.876 119.070 -0.049 0.000 2.321 189 H HA -0.172 4.384 4.556 -0.000 0.000 0.295 189 H C 1.901 177.187 175.328 -0.071 0.000 1.102 189 H CA 1.222 57.229 56.048 -0.068 0.000 1.266 189 H CB -0.087 29.617 29.762 -0.098 0.000 1.363 189 H HN 0.327 nan 8.280 nan 0.000 0.492 190 L N 0.435 121.693 121.223 0.058 0.000 2.083 190 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 190 L C 2.648 179.528 176.870 0.016 0.000 1.083 190 L CA 1.582 56.429 54.840 0.010 0.000 0.752 190 L CB -1.034 41.032 42.059 0.013 0.000 0.899 190 L HN 0.300 nan 8.230 nan 0.000 0.433 191 A N -0.786 122.046 122.820 0.021 0.000 1.873 191 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 191 A C 2.495 180.090 177.584 0.018 0.000 1.186 191 A CA 1.610 53.657 52.037 0.017 0.000 0.616 191 A CB -0.447 18.559 19.000 0.010 0.000 0.823 191 A HN 0.315 nan 8.150 nan 0.000 0.442 192 R N -0.005 120.512 120.500 0.027 0.000 2.083 192 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 192 R C 1.832 178.138 176.300 0.010 0.000 1.137 192 R CA 1.848 57.961 56.100 0.023 0.000 0.951 192 R CB -0.685 29.639 30.300 0.039 0.000 0.851 192 R HN 0.536 nan 8.270 nan 0.000 0.434 193 I N -0.068 120.503 120.570 0.002 0.000 2.194 193 I HA -0.358 3.812 4.170 -0.000 0.000 0.246 193 I C 2.008 178.130 176.117 0.008 0.000 1.093 193 I CA 1.976 63.271 61.300 -0.008 0.000 1.355 193 I CB -0.435 37.549 38.000 -0.027 0.000 1.046 193 I HN 0.299 nan 8.210 nan 0.000 0.413 194 T N 0.037 114.599 114.554 0.013 0.000 2.708 194 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 194 T C 0.848 175.558 174.700 0.016 0.000 1.037 194 T CA 1.227 63.338 62.100 0.019 0.000 1.146 194 T CB -0.435 68.446 68.868 0.021 0.000 0.865 194 T HN 0.512 nan 8.240 nan 0.000 0.435 198 L N 0.910 122.149 121.223 0.027 0.000 2.331 198 L HA 0.689 5.029 4.340 -0.000 0.000 0.268 198 L C 0.446 177.345 176.870 0.049 0.000 1.015 198 L CA -1.351 53.511 54.840 0.037 0.000 0.807 198 L CB 1.380 43.459 42.059 0.033 0.000 1.293 198 L HN -0.153 nan 8.230 nan 0.000 0.451 199 V N 3.788 123.745 119.914 0.072 0.000 2.385 199 V HA 0.310 4.430 4.120 -0.000 0.000 0.269 199 V C -2.037 174.135 176.094 0.129 0.000 1.043 199 V CA -1.196 61.166 62.300 0.103 0.000 0.906 199 V CB 1.097 32.996 31.823 0.127 0.000 0.995 199 V HN 0.637 nan 8.190 nan 0.000 0.467 200 P HA 0.557 nan 4.420 nan 0.000 0.286 200 P C -1.130 176.236 177.300 0.110 0.000 1.261 200 P CA -0.365 62.758 63.100 0.039 0.000 0.821 200 P CB 1.331 33.035 31.700 0.007 0.000 1.013 201 F N -1.393 118.461 119.950 -0.160 0.000 2.654 201 F HA 0.469 4.996 4.527 -0.000 0.000 0.308 201 F C -0.896 174.802 175.800 -0.170 0.000 1.108 201 F CA -1.198 56.630 58.000 -0.287 0.000 0.957 201 F CB 1.125 39.605 39.000 -0.866 0.000 1.309 201 F HN 0.279 nan 8.300 nan 0.000 0.446 202 H N 2.041 121.062 119.070 -0.082 0.000 2.646 202 H HA 0.185 4.741 4.556 -0.000 0.000 0.325 202 H C 0.872 176.190 175.328 -0.017 0.000 1.075 202 H CA 0.901 56.891 56.048 -0.096 0.000 1.421 202 H CB 2.156 31.907 29.762 -0.018 0.000 1.461 202 H HN 0.957 nan 8.280 nan 0.000 0.525 203 T N 1.214 115.628 114.554 -0.234 0.000 2.897 203 T HA -0.165 4.185 4.350 -0.000 0.000 0.271 203 T C 1.209 176.014 174.700 0.176 0.000 1.084 203 T CA 1.265 63.354 62.100 -0.018 0.000 1.123 203 T CB 0.064 68.852 68.868 -0.133 0.000 0.865 203 T HN 0.491 nan 8.240 nan 0.000 0.496 204 D N 2.093 122.719 120.400 0.375 0.000 2.182 204 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 204 D C 1.696 178.106 176.300 0.183 0.000 0.986 204 D CA 1.050 55.201 54.000 0.252 0.000 0.847 204 D CB -0.210 40.703 40.800 0.188 0.000 0.942 204 D HN 0.655 nan 8.370 nan 0.000 0.467 205 E N -0.125 120.217 120.200 0.237 0.000 2.394 205 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 205 E C 1.436 178.183 176.600 0.246 0.000 1.044 205 E CA -0.320 56.215 56.400 0.226 0.000 0.939 205 E CB 0.283 30.152 29.700 0.280 0.000 1.089 205 E HN 0.087 nan 8.360 nan 0.000 0.456 206 L N 1.723 123.085 121.223 0.231 0.000 2.021 206 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 206 L C 2.129 179.063 176.870 0.107 0.000 1.074 206 L CA 1.994 56.972 54.840 0.229 0.000 0.760 206 L CB -0.276 41.894 42.059 0.184 0.000 0.889 206 L HN 0.016 nan 8.230 nan 0.000 0.433 207 K N -0.732 119.714 120.400 0.076 0.000 2.009 207 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 207 K C 1.984 178.581 176.600 -0.006 0.000 1.049 207 K CA 1.778 58.083 56.287 0.030 0.000 0.929 207 K CB -0.171 32.343 32.500 0.023 0.000 0.714 207 K HN 0.316 nan 8.250 nan 0.000 0.440 208 E N 0.053 120.251 120.200 -0.003 0.000 2.267 208 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 208 E C 1.703 178.168 176.600 -0.224 0.000 0.998 208 E CA 1.267 57.613 56.400 -0.090 0.000 0.830 208 E CB -0.240 29.410 29.700 -0.083 0.000 0.751 208 E HN 0.461 nan 8.360 nan 0.000 0.491 209 H N -1.661 117.258 119.070 -0.251 0.000 2.563 209 H HA 0.052 4.608 4.556 -0.000 0.000 0.264 209 H C 1.557 176.662 175.328 -0.372 0.000 0.957 209 H CA 0.792 56.560 56.048 -0.466 0.000 1.173 209 H CB 0.680 29.776 29.762 -1.110 0.000 1.420 209 H HN 0.054 nan 8.280 nan 0.000 0.551 210 V N -2.928 116.909 119.914 -0.129 0.000 3.528 210 V HA 0.171 4.291 4.120 -0.000 0.000 0.294 210 V C 1.646 177.705 176.094 -0.058 0.000 1.404 210 V CA -0.233 62.020 62.300 -0.078 0.000 1.065 210 V CB 0.458 32.266 31.823 -0.025 0.000 0.904 210 V HN 0.074 nan 8.190 nan 0.000 0.435 211 K N 1.148 121.505 120.400 -0.072 0.000 2.071 211 K HA -0.213 4.107 4.320 -0.000 0.000 0.217 211 K C 0.253 176.824 176.600 -0.048 0.000 1.054 211 K CA 2.326 58.580 56.287 -0.055 0.000 0.937 211 K CB -0.136 32.322 32.500 -0.070 0.000 0.719 211 K HN 0.515 nan 8.250 nan 0.000 0.454 212 D N 0.008 120.369 120.400 -0.064 0.000 2.749 212 D HA 0.225 4.865 4.640 -0.000 0.000 0.338 212 D C -0.589 175.678 176.300 -0.055 0.000 1.236 212 D CA -0.165 53.801 54.000 -0.057 0.000 0.845 212 D CB 0.139 40.902 40.800 -0.063 0.000 1.080 212 D HN 0.184 nan 8.370 nan 0.000 0.497 213 I N -3.262 117.284 120.570 -0.039 0.000 2.863 213 I HA 0.541 4.711 4.170 -0.000 0.000 0.311 213 I C 0.571 176.682 176.117 -0.009 0.000 1.026 213 I CA -0.710 60.575 61.300 -0.024 0.000 1.077 213 I CB 2.014 40.006 38.000 -0.013 0.000 1.262 213 I HN -0.319 nan 8.210 nan 0.000 0.461 214 D N 2.379 122.784 120.400 0.009 0.000 2.262 214 D HA 0.286 4.926 4.640 -0.000 0.000 0.212 214 D C 0.344 176.732 176.300 0.148 0.000 0.964 214 D CA 1.510 55.542 54.000 0.053 0.000 0.875 214 D CB 0.666 41.468 40.800 0.003 0.000 0.996 214 D HN 0.409 nan 8.370 nan 0.000 0.497 215 I N 0.243 120.877 120.570 0.106 0.000 2.569 215 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 215 I C -0.995 175.121 176.117 -0.002 0.000 1.088 215 I CA -0.646 60.698 61.300 0.072 0.000 1.047 215 I CB 3.174 41.222 38.000 0.080 0.000 1.237 215 I HN -0.126 nan 8.210 nan 0.000 0.421 216 C N 7.535 126.830 119.300 -0.008 0.000 2.322 216 C HA 0.645 5.105 4.460 -0.000 0.000 0.324 216 C C -0.310 174.652 174.990 -0.046 0.000 1.249 216 C CA -0.423 58.583 59.018 -0.020 0.000 1.453 216 C CB -0.206 27.538 27.740 0.007 0.000 2.145 216 C HN 0.624 nan 8.230 nan 0.000 0.466 217 I N 5.810 126.327 120.570 -0.088 0.000 2.354 217 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 217 I C -0.225 175.856 176.117 -0.060 0.000 1.007 217 I CA 0.030 61.271 61.300 -0.097 0.000 1.167 217 I CB 1.002 38.880 38.000 -0.205 0.000 1.320 217 I HN 0.645 nan 8.210 nan 0.000 0.458 218 N N 3.400 122.083 118.700 -0.029 0.000 2.419 218 N HA 0.265 5.005 4.740 -0.000 0.000 0.277 218 N C 0.618 176.117 175.510 -0.019 0.000 1.006 218 N CA -0.327 52.709 53.050 -0.024 0.000 0.923 218 N CB 1.274 39.753 38.487 -0.014 0.000 1.140 218 N HN 0.622 nan 8.380 nan 0.000 0.488 219 T N 0.834 115.367 114.554 -0.034 0.000 3.044 219 T HA 0.304 4.654 4.350 -0.000 0.000 0.260 219 T C 0.625 175.310 174.700 -0.024 0.000 1.019 219 T CA -0.131 61.953 62.100 -0.027 0.000 0.921 219 T CB -0.406 68.436 68.868 -0.042 0.000 1.053 219 T HN 0.391 nan 8.240 nan 0.000 0.533 220 I N 3.805 124.357 120.570 -0.031 0.000 2.471 220 I HA 0.281 4.451 4.170 -0.000 0.000 0.286 220 I C -1.995 174.117 176.117 -0.009 0.000 1.079 220 I CA -2.470 58.814 61.300 -0.028 0.000 1.398 220 I CB 1.355 39.330 38.000 -0.041 0.000 1.403 220 I HN 0.011 nan 8.210 nan 0.000 0.530 221 P HA 0.126 nan 4.420 nan 0.000 0.212 221 P C -0.418 176.888 177.300 0.010 0.000 1.816 221 P CA 0.085 63.194 63.100 0.014 0.000 0.944 221 P CB 0.162 31.874 31.700 0.021 0.000 1.896 225 L N 5.316 126.503 121.223 -0.060 0.000 2.384 225 L HA 0.320 4.660 4.340 -0.000 0.000 0.258 225 L C 0.131 176.952 176.870 -0.082 0.000 1.266 225 L CA 0.408 55.209 54.840 -0.065 0.000 1.162 225 L CB -1.530 40.473 42.059 -0.094 0.000 1.375 225 L HN 0.476 nan 8.230 nan 0.000 0.420 226 N N -0.852 117.811 118.700 -0.060 0.000 2.485 226 N HA 0.149 4.889 4.740 -0.000 0.000 0.280 226 N C 0.748 176.197 175.510 -0.101 0.000 1.205 226 N CA -0.745 52.257 53.050 -0.080 0.000 0.959 226 N CB 0.393 38.832 38.487 -0.080 0.000 1.206 226 N HN 0.293 nan 8.380 nan 0.000 0.545 227 Q N -0.578 119.088 119.800 -0.223 0.000 2.182 227 Q HA -0.266 4.074 4.340 -0.000 0.000 0.213 227 Q C 0.820 176.603 176.000 -0.362 0.000 1.000 227 Q CA 2.925 58.379 55.803 -0.583 0.000 0.889 227 Q CB -0.564 27.686 28.738 -0.814 0.000 0.932 227 Q HN 0.831 nan 8.270 nan 0.000 0.415 228 T N -0.222 114.208 114.554 -0.207 0.000 2.788 228 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 228 T C 1.842 176.515 174.700 -0.044 0.000 1.044 228 T CA 1.455 63.487 62.100 -0.114 0.000 1.139 228 T CB -0.191 68.629 68.868 -0.079 0.000 0.867 228 T HN 0.133 nan 8.240 nan 0.000 0.454 229 V N 1.306 121.205 119.914 -0.025 0.000 2.379 229 V HA 0.021 4.141 4.120 -0.000 0.000 0.243 229 V C 2.452 178.571 176.094 0.042 0.000 1.035 229 V CA 1.089 63.395 62.300 0.010 0.000 1.035 229 V CB -0.701 31.129 31.823 0.011 0.000 0.673 229 V HN 0.391 nan 8.190 nan 0.000 0.457 230 L N 1.342 122.610 121.223 0.075 0.000 2.261 230 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 230 L C 2.654 179.647 176.870 0.206 0.000 1.114 230 L CA 1.693 56.625 54.840 0.153 0.000 0.777 230 L CB -0.801 41.418 42.059 0.267 0.000 0.910 230 L HN 0.553 nan 8.230 nan 0.000 0.440 231 S N -1.150 114.678 115.700 0.213 0.000 2.423 231 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 231 S C 1.190 175.854 174.600 0.107 0.000 1.014 231 S CA 0.447 58.780 58.200 0.221 0.000 0.965 231 S CB -0.405 62.881 63.200 0.144 0.000 0.785 231 S HN 0.508 nan 8.310 nan 0.000 0.495 235 P HA -0.139 nan 4.420 nan 0.000 0.219 235 P C 1.208 178.529 177.300 0.035 0.000 1.151 235 P CA 1.437 64.546 63.100 0.015 0.000 0.850 235 P CB 0.094 31.800 31.700 0.010 0.000 0.784 236 K N -1.431 118.988 120.400 0.032 0.000 2.218 236 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 236 K C 0.495 177.140 176.600 0.074 0.000 1.046 236 K CA 0.913 57.228 56.287 0.048 0.000 0.933 236 K CB -0.593 31.912 32.500 0.009 0.000 0.728 236 K HN 0.217 nan 8.250 nan 0.000 0.454 237 T N 1.533 116.119 114.554 0.053 0.000 2.851 237 T HA 0.209 4.559 4.350 -0.000 0.000 0.298 237 T C -0.490 174.255 174.700 0.074 0.000 0.977 237 T CA -0.421 61.716 62.100 0.062 0.000 1.126 237 T CB 0.928 69.817 68.868 0.035 0.000 0.916 237 T HN -0.037 nan 8.240 nan 0.000 0.529 238 L N 5.463 126.743 121.223 0.095 0.000 2.265 238 L HA 0.540 4.880 4.340 -0.000 0.000 0.289 238 L C -0.688 176.209 176.870 0.044 0.000 1.033 238 L CA -0.320 54.562 54.840 0.071 0.000 0.814 238 L CB 0.226 42.339 42.059 0.090 0.000 1.203 238 L HN 0.589 nan 8.230 nan 0.000 0.423 239 I N 6.353 126.944 120.570 0.036 0.000 2.352 239 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 239 I C -0.526 175.611 176.117 0.034 0.000 1.036 239 I CA -0.221 61.099 61.300 0.034 0.000 1.336 239 I CB 0.768 38.796 38.000 0.047 0.000 1.407 239 I HN 0.480 nan 8.210 nan 0.000 0.497 240 L N 6.112 127.347 121.223 0.020 0.000 2.276 240 L HA 0.393 4.733 4.340 -0.000 0.000 0.286 240 L C -0.464 176.434 176.870 0.047 0.000 1.024 240 L CA -0.514 54.342 54.840 0.028 0.000 0.826 240 L CB 1.149 43.215 42.059 0.013 0.000 1.211 240 L HN 0.505 nan 8.230 nan 0.000 0.422 241 D N 3.668 124.129 120.400 0.102 0.000 2.373 241 D HA 0.291 4.931 4.640 -0.000 0.000 0.227 241 D C 0.291 176.652 176.300 0.101 0.000 1.091 241 D CA -0.267 53.803 54.000 0.116 0.000 0.840 241 D CB 1.862 42.794 40.800 0.219 0.000 1.060 241 D HN 0.354 nan 8.370 nan 0.000 0.502 242 L N 2.603 123.864 121.223 0.064 0.000 2.554 242 L HA 0.324 4.664 4.340 -0.000 0.000 0.225 242 L C 1.264 178.171 176.870 0.062 0.000 1.104 242 L CA 0.013 54.888 54.840 0.058 0.000 0.866 242 L CB -0.071 42.012 42.059 0.040 0.000 1.047 242 L HN 0.375 nan 8.230 nan 0.000 0.468 243 A N -0.339 122.518 122.820 0.062 0.000 2.445 243 A HA 0.315 4.635 4.320 -0.000 0.000 0.242 243 A C 0.766 178.397 177.584 0.078 0.000 1.075 243 A CA -0.080 51.993 52.037 0.060 0.000 0.777 243 A CB 0.086 19.114 19.000 0.046 0.000 1.013 243 A HN 0.159 nan 8.150 nan 0.000 0.493 244 S N 0.718 116.461 115.700 0.072 0.000 2.558 244 S HA 0.137 4.607 4.470 -0.000 0.000 0.287 244 S C 0.621 175.267 174.600 0.077 0.000 1.321 244 S CA -0.112 58.133 58.200 0.075 0.000 1.048 244 S CB 0.103 63.346 63.200 0.071 0.000 0.844 244 S HN 0.658 nan 8.310 nan 0.000 0.512 245 R N 2.737 123.280 120.500 0.072 0.000 2.619 245 R HA 0.038 4.378 4.340 -0.000 0.000 0.268 245 R C -1.684 174.660 176.300 0.072 0.000 0.990 245 R CA -0.469 55.677 56.100 0.076 0.000 1.092 245 R CB -0.392 29.940 30.300 0.053 0.000 0.935 245 R HN 0.438 nan 8.270 nan 0.000 0.415 246 P HA 0.131 nan 4.420 nan 0.000 0.249 246 P C 0.299 177.724 177.300 0.209 0.000 1.544 246 P CA 0.349 63.526 63.100 0.129 0.000 0.932 246 P CB 0.452 32.219 31.700 0.112 0.000 1.524 247 G N 0.250 109.150 108.800 0.166 0.000 2.693 247 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.226 247 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.226 247 G C 0.304 175.245 174.900 0.067 0.000 1.354 247 G CA -0.440 44.766 45.100 0.176 0.000 0.873 247 G HN 0.432 nan 8.290 nan 0.000 0.562 248 G N -0.960 107.838 108.800 -0.003 0.000 4.100 248 G HA2 0.646 4.606 3.960 -0.000 0.000 0.294 248 G HA3 0.646 4.606 3.960 -0.000 0.000 0.294 248 G C 0.269 175.066 174.900 -0.171 0.000 1.040 248 G CA 1.621 46.683 45.100 -0.065 0.000 0.829 248 G HN 1.770 nan 8.290 nan 0.000 0.505 249 T N -1.473 112.855 114.554 -0.378 0.000 2.916 249 T HA 0.372 4.722 4.350 -0.000 0.000 0.298 249 T C -1.595 172.676 174.700 -0.714 0.000 1.031 249 T CA -0.548 61.207 62.100 -0.575 0.000 0.993 249 T CB 2.191 70.665 68.868 -0.657 0.000 1.045 249 T HN -0.109 nan 8.240 nan 0.000 0.454 250 D N 3.739 123.927 120.400 -0.354 0.000 2.489 250 D HA 0.159 4.799 4.640 -0.000 0.000 0.237 250 D C 0.701 176.934 176.300 -0.112 0.000 1.212 250 D CA -0.663 53.241 54.000 -0.160 0.000 1.058 250 D CB -0.720 40.055 40.800 -0.042 0.000 1.098 250 D HN 0.575 nan 8.370 nan 0.000 0.509 251 F N 2.160 122.145 119.950 0.058 0.000 2.171 251 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 251 F C 2.506 178.333 175.800 0.046 0.000 1.090 251 F CA 0.751 58.776 58.000 0.043 0.000 1.293 251 F CB -0.004 39.011 39.000 0.025 0.000 1.013 251 F HN 0.289 nan 8.300 nan 0.000 0.486 252 K N 0.060 120.600 120.400 0.234 0.000 2.057 252 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 252 K C 1.945 178.626 176.600 0.135 0.000 1.049 252 K CA 1.639 58.020 56.287 0.155 0.000 0.931 252 K CB -1.693 30.886 32.500 0.132 0.000 0.714 252 K HN 0.330 nan 8.250 nan 0.000 0.440 253 Y N 2.207 122.528 120.300 0.035 0.000 2.200 253 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 253 Y C 2.575 178.488 175.900 0.020 0.000 1.137 253 Y CA 1.631 59.742 58.100 0.017 0.000 1.163 253 Y CB -0.470 37.989 38.460 -0.002 0.000 0.988 253 Y HN 0.156 nan 8.280 nan 0.000 0.518 254 A N 0.148 123.006 122.820 0.063 0.000 1.917 254 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 254 A C 2.227 179.786 177.584 -0.040 0.000 1.182 254 A CA 2.091 54.127 52.037 -0.001 0.000 0.633 254 A CB -0.935 18.105 19.000 0.067 0.000 0.819 254 A HN 0.633 nan 8.150 nan 0.000 0.448 255 E N -0.663 119.544 120.200 0.013 0.000 2.110 255 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 255 E C 1.994 178.560 176.600 -0.057 0.000 0.988 255 E CA 1.020 57.422 56.400 0.005 0.000 0.804 255 E CB -0.050 29.675 29.700 0.042 0.000 0.745 255 E HN 0.380 nan 8.360 nan 0.000 0.458 256 K N 0.244 120.573 120.400 -0.118 0.000 2.097 256 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 256 K C 1.803 178.274 176.600 -0.215 0.000 1.049 256 K CA 0.985 57.169 56.287 -0.172 0.000 0.933 256 K CB 0.065 32.421 32.500 -0.240 0.000 0.717 256 K HN 0.150 nan 8.250 nan 0.000 0.442 257 Q N -0.589 119.032 119.800 -0.297 0.000 2.365 257 Q HA 0.064 4.404 4.340 -0.000 0.000 0.203 257 Q C 0.492 176.424 176.000 -0.114 0.000 0.929 257 Q CA 0.472 56.132 55.803 -0.240 0.000 0.948 257 Q CB 0.404 28.959 28.738 -0.306 0.000 1.043 257 Q HN 0.496 nan 8.270 nan 0.000 0.505 258 G N 1.755 110.506 108.800 -0.081 0.000 2.273 258 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 258 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 258 G C -0.022 174.868 174.900 -0.016 0.000 1.047 258 G CA 0.095 45.173 45.100 -0.036 0.000 0.869 258 G HN 0.354 nan 8.290 nan 0.000 0.502 259 I N -0.143 120.417 120.570 -0.016 0.000 2.339 259 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 259 I C 0.549 176.684 176.117 0.030 0.000 0.994 259 I CA -0.894 60.411 61.300 0.009 0.000 1.191 259 I CB 1.654 39.658 38.000 0.007 0.000 1.343 259 I HN 0.103 nan 8.210 nan 0.000 0.458 260 K N 6.039 126.459 120.400 0.033 0.000 2.349 260 K HA 0.566 4.886 4.320 -0.000 0.000 0.289 260 K C -0.662 175.960 176.600 0.036 0.000 1.064 260 K CA -0.094 56.209 56.287 0.026 0.000 0.947 260 K CB 0.606 33.115 32.500 0.014 0.000 1.007 260 K HN 0.722 nan 8.250 nan 0.000 0.478 261 A N 5.836 128.704 122.820 0.079 0.000 2.353 261 A HA 0.552 4.872 4.320 -0.000 0.000 0.299 261 A C -1.328 176.345 177.584 0.149 0.000 1.089 261 A CA -0.898 51.240 52.037 0.168 0.000 0.736 261 A CB 0.618 19.800 19.000 0.304 0.000 1.195 261 A HN 0.695 nan 8.150 nan 0.000 0.447 262 L N 2.712 123.984 121.223 0.082 0.000 2.341 262 L HA 0.529 4.869 4.340 -0.000 0.000 0.278 262 L C -0.390 176.487 176.870 0.012 0.000 1.005 262 L CA -0.510 54.305 54.840 -0.041 0.000 0.818 262 L CB 1.792 43.775 42.059 -0.126 0.000 1.259 262 L HN 0.606 nan 8.230 nan 0.000 0.418 263 L N 2.914 124.053 121.223 -0.140 0.000 2.305 263 L HA 0.660 5.000 4.340 -0.000 0.000 0.281 263 L C -0.002 176.846 176.870 -0.037 0.000 1.085 263 L CA -0.299 54.502 54.840 -0.064 0.000 0.813 263 L CB 1.566 43.501 42.059 -0.207 0.000 1.157 263 L HN 0.840 nan 8.230 nan 0.000 0.436 264 A N 6.665 129.495 122.820 0.016 0.000 2.763 264 A HA 0.600 4.920 4.320 -0.000 0.000 0.325 264 A C -2.528 175.081 177.584 0.041 0.000 1.209 264 A CA -1.019 51.032 52.037 0.024 0.000 0.764 264 A CB 0.332 19.354 19.000 0.037 0.000 1.120 264 A HN 0.447 nan 8.150 nan 0.000 0.463 265 P HA 0.472 nan 4.420 nan 0.000 0.280 265 P C 0.724 178.066 177.300 0.070 0.000 1.272 265 P CA 0.526 63.660 63.100 0.057 0.000 0.819 265 P CB 0.899 32.627 31.700 0.047 0.000 1.122 266 G N 0.742 109.602 108.800 0.101 0.000 2.395 266 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.292 266 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.292 266 G C 0.546 175.503 174.900 0.096 0.000 0.953 266 G CA -0.101 45.074 45.100 0.125 0.000 1.207 266 G HN 0.409 nan 8.290 nan 0.000 0.503 267 L N 0.646 121.919 121.223 0.082 0.000 2.017 267 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 267 L C 0.677 177.586 176.870 0.065 0.000 1.073 267 L CA 2.252 57.133 54.840 0.068 0.000 0.745 267 L CB -1.327 40.770 42.059 0.063 0.000 0.894 267 L HN 0.254 nan 8.230 nan 0.000 0.432 268 P HA -0.123 nan 4.420 nan 0.000 0.215 268 P C 1.633 178.974 177.300 0.069 0.000 1.153 268 P CA 1.704 64.835 63.100 0.052 0.000 0.853 268 P CB -0.202 31.515 31.700 0.029 0.000 0.788 269 G N -0.877 107.981 108.800 0.097 0.000 2.422 269 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 269 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 269 G C 1.414 176.357 174.900 0.072 0.000 1.146 269 G CA 0.572 45.731 45.100 0.097 0.000 0.769 269 G HN 0.205 nan 8.290 nan 0.000 0.547 270 I N 0.241 120.849 120.570 0.064 0.000 2.277 270 I HA -0.035 4.135 4.170 -0.000 0.000 0.243 270 I C 2.681 178.825 176.117 0.045 0.000 1.094 270 I CA 0.632 61.963 61.300 0.051 0.000 1.393 270 I CB -0.000 38.029 38.000 0.048 0.000 1.078 270 I HN 0.034 nan 8.210 nan 0.000 0.417 271 V N -0.176 119.765 119.914 0.045 0.000 2.649 271 V HA 0.178 4.298 4.120 -0.000 0.000 0.248 271 V C 1.003 177.116 176.094 0.032 0.000 1.054 271 V CA 0.982 63.304 62.300 0.037 0.000 1.073 271 V CB -0.850 30.996 31.823 0.039 0.000 0.699 271 V HN 0.405 nan 8.190 nan 0.000 0.463 272 A N -0.400 122.442 122.820 0.036 0.000 3.307 272 A HA 0.604 4.924 4.320 -0.000 0.000 0.289 272 A C -2.014 175.592 177.584 0.037 0.000 1.138 272 A CA -0.634 51.421 52.037 0.031 0.000 0.860 272 A CB 0.473 19.488 19.000 0.024 0.000 1.318 272 A HN 0.244 nan 8.150 nan 0.000 0.551 273 P HA -0.169 nan 4.420 nan 0.000 0.218 273 P C 1.668 178.997 177.300 0.049 0.000 1.149 273 P CA 1.021 64.155 63.100 0.056 0.000 0.817 273 P CB 0.349 32.087 31.700 0.063 0.000 0.785 274 K N -0.329 120.092 120.400 0.036 0.000 1.985 274 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 274 K C 1.940 178.548 176.600 0.013 0.000 1.047 274 K CA 2.010 58.312 56.287 0.024 0.000 0.932 274 K CB -1.010 31.500 32.500 0.017 0.000 0.716 274 K HN 0.100 nan 8.250 nan 0.000 0.439 275 T N 1.256 115.815 114.554 0.009 0.000 2.684 275 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 275 T C 1.928 176.624 174.700 -0.008 0.000 1.036 275 T CA 1.593 63.690 62.100 -0.006 0.000 1.148 275 T CB -0.407 68.461 68.868 -0.000 0.000 0.863 275 T HN 0.388 nan 8.240 nan 0.000 0.436 276 A N 1.571 124.401 122.820 0.016 0.000 1.903 276 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 276 A C 2.624 180.228 177.584 0.033 0.000 1.191 276 A CA 2.278 54.333 52.037 0.031 0.000 0.638 276 A CB -1.528 17.512 19.000 0.066 0.000 0.823 276 A HN 0.542 nan 8.150 nan 0.000 0.451 277 G N -1.526 107.296 108.800 0.036 0.000 2.404 277 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.215 277 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.215 277 G C 1.600 176.494 174.900 -0.010 0.000 1.174 277 G CA 0.975 46.094 45.100 0.031 0.000 0.780 277 G HN 0.629 nan 8.290 nan 0.000 0.537 278 Q N -0.190 119.592 119.800 -0.030 0.000 2.135 278 Q HA -0.083 4.257 4.340 -0.000 0.000 0.204 278 Q C 2.559 178.496 176.000 -0.105 0.000 0.981 278 Q CA 1.106 56.871 55.803 -0.063 0.000 0.856 278 Q CB -0.254 28.446 28.738 -0.063 0.000 0.902 278 Q HN 0.556 nan 8.270 nan 0.000 0.425 279 I N 0.378 120.879 120.570 -0.115 0.000 2.091 279 I HA -0.357 3.813 4.170 -0.000 0.000 0.239 279 I C 2.159 178.202 176.117 -0.123 0.000 1.061 279 I CA 1.355 62.544 61.300 -0.185 0.000 1.317 279 I CB -0.341 37.579 38.000 -0.132 0.000 1.031 279 I HN 0.212 nan 8.210 nan 0.000 0.401 280 L N 0.302 121.502 121.223 -0.038 0.000 2.042 280 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 280 L C 2.788 179.620 176.870 -0.063 0.000 1.076 280 L CA 1.496 56.334 54.840 -0.004 0.000 0.749 280 L CB -0.777 41.325 42.059 0.072 0.000 0.893 280 L HN 0.305 nan 8.230 nan 0.000 0.432 281 A N 0.121 122.898 122.820 -0.072 0.000 1.877 281 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 281 A C 2.088 179.606 177.584 -0.109 0.000 1.186 281 A CA 1.880 53.861 52.037 -0.093 0.000 0.620 281 A CB -0.543 18.408 19.000 -0.081 0.000 0.822 281 A HN 0.443 nan 8.150 nan 0.000 0.443 282 N N 0.282 118.912 118.700 -0.117 0.000 2.084 282 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 282 N C 1.764 177.212 175.510 -0.102 0.000 1.030 282 N CA 1.730 54.710 53.050 -0.117 0.000 0.849 282 N CB -0.729 37.664 38.487 -0.157 0.000 1.012 282 N HN 0.261 nan 8.380 nan 0.000 0.423 283 V N 1.959 121.811 119.914 -0.104 0.000 2.343 283 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 283 V C 2.492 178.521 176.094 -0.108 0.000 1.051 283 V CA 1.136 63.400 62.300 -0.059 0.000 1.036 283 V CB -0.588 31.230 31.823 -0.008 0.000 0.654 283 V HN 0.231 nan 8.190 nan 0.000 0.451 284 L N -0.145 120.968 121.223 -0.184 0.000 2.042 284 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 284 L C 2.779 179.519 176.870 -0.216 0.000 1.076 284 L CA 1.914 56.556 54.840 -0.330 0.000 0.749 284 L CB -0.568 41.280 42.059 -0.351 0.000 0.893 284 L HN 0.423 nan 8.230 nan 0.000 0.432 285 S N -0.190 115.429 115.700 -0.135 0.000 2.351 285 S HA -0.290 4.180 4.470 -0.000 0.000 0.220 285 S C 2.107 176.678 174.600 -0.050 0.000 1.035 285 S CA 1.838 59.988 58.200 -0.084 0.000 1.031 285 S CB -0.133 63.024 63.200 -0.071 0.000 0.928 285 S HN 0.275 nan 8.310 nan 0.000 0.433 286 K N 0.243 120.620 120.400 -0.038 0.000 2.063 286 K HA -0.037 4.283 4.320 -0.000 0.000 0.208 286 K C 2.176 178.786 176.600 0.016 0.000 1.048 286 K CA 1.511 57.795 56.287 -0.005 0.000 0.928 286 K CB -0.339 32.166 32.500 0.007 0.000 0.713 286 K HN 0.409 nan 8.250 nan 0.000 0.442 287 L N 0.830 122.060 121.223 0.012 0.000 2.191 287 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 287 L C 2.176 179.120 176.870 0.124 0.000 1.103 287 L CA 0.773 55.662 54.840 0.082 0.000 0.769 287 L CB -0.180 41.944 42.059 0.109 0.000 0.908 287 L HN 0.247 nan 8.230 nan 0.000 0.438 288 L N -0.997 120.263 121.223 0.062 0.000 2.162 288 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 288 L C 2.701 179.611 176.870 0.067 0.000 1.086 288 L CA 0.721 55.617 54.840 0.093 0.000 0.778 288 L CB -0.522 41.568 42.059 0.052 0.000 0.928 288 L HN 0.154 nan 8.230 nan 0.000 0.446 289 A N -0.334 122.509 122.820 0.038 0.000 2.121 289 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 289 A C 2.095 179.701 177.584 0.036 0.000 1.154 289 A CA 1.062 53.117 52.037 0.029 0.000 0.679 289 A CB -0.267 18.742 19.000 0.015 0.000 0.795 289 A HN 0.405 nan 8.150 nan 0.000 0.458 290 E N -0.144 120.086 120.200 0.050 0.000 2.028 290 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 290 E C 1.778 178.411 176.600 0.056 0.000 0.988 290 E CA 1.273 57.705 56.400 0.053 0.000 0.799 290 E CB -0.245 29.496 29.700 0.068 0.000 0.755 290 E HN 0.709 nan 8.360 nan 0.000 0.447 291 I N 1.152 121.771 120.570 0.080 0.000 2.286 291 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 291 I C 2.729 178.874 176.117 0.047 0.000 1.115 291 I CA 1.094 62.443 61.300 0.081 0.000 1.392 291 I CB -0.279 37.798 38.000 0.129 0.000 1.065 291 I HN 0.151 nan 8.210 nan 0.000 0.418 292 Q N 1.199 121.025 119.800 0.043 0.000 2.224 292 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 292 Q C 2.004 178.006 176.000 0.004 0.000 0.970 292 Q CA 1.355 57.169 55.803 0.019 0.000 0.865 292 Q CB 0.010 28.763 28.738 0.024 0.000 0.922 292 Q HN 0.569 nan 8.270 nan 0.000 0.445 293 A N -0.030 122.797 122.820 0.012 0.000 2.276 293 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 293 A C 1.056 178.640 177.584 0.000 0.000 1.230 293 A CA 0.303 52.344 52.037 0.006 0.000 0.844 293 A CB 0.011 19.019 19.000 0.013 0.000 0.860 293 A HN 0.413 nan 8.150 nan 0.000 0.486 294 E N -0.986 119.209 120.200 -0.009 0.000 2.399 294 E HA 0.105 4.455 4.350 -0.000 0.000 0.205 294 E C 0.042 176.614 176.600 -0.046 0.000 0.906 294 E CA 0.102 56.491 56.400 -0.017 0.000 0.998 294 E CB 0.419 30.115 29.700 -0.006 0.000 1.002 294 E HN 0.554 nan 8.360 nan 0.000 0.501 295 E N 0.000 120.157 120.200 -0.072 0.000 2.725 295 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 295 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 295 E CB 0.000 29.562 29.700 -0.231 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440