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 1iom_1_A DATA FIRST_RESID 3 DATA SEQUENCE VARGLEGVLF TESRMCYIDG QQGKLYYYGI PIQELAEKSS FEETTFLLLH DATA SEQUENCE GRLPRRQELE EFSAALARRR ALPAHLLESF KRYPVSAHPM SFLRTAVSEF DATA SEQUENCE GMLDPTEGDI SREALYEKGL DLIAKFATIV AANKRLKEGK EPIPPREDLS DATA SEQUENCE HAANFLYMAN GVEPSPEQAR LMDAALILHA EHGFNASTFT AIAAFSTETD DATA SEQUENCE LYSAITAAVA SLKGPRHGGA NEAVMRMIQE IGTPERAREW VREKLAKKER DATA SEQUENCE IMGMGHRVYK AFDPRAGVLE KLARLVAEKH GHSKEYQILK IVEEEAGKVL DATA SEQUENCE NPRGIYPNVD FYSGVVYSDL GFSLEFFTPI FAVARISGWV GHILEYQELD DATA SEQUENCE NRLLRPGAKY VGELDVPYVP LEAR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.090 176.094 -0.007 0.000 1.182 3 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 3 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 4 A N 5.260 128.074 122.820 -0.010 0.000 2.923 4 A HA 0.542 4.860 4.320 -0.004 0.000 0.306 4 A C 0.517 178.086 177.584 -0.025 0.000 1.542 4 A CA -0.407 51.620 52.037 -0.017 0.000 1.225 4 A CB -0.178 18.810 19.000 -0.019 0.000 1.147 4 A HN 0.653 nan 8.150 nan 0.000 0.542 5 R N 0.948 121.434 120.500 -0.022 0.000 2.537 5 R HA 0.090 4.427 4.340 -0.004 0.000 0.281 5 R C 1.362 177.641 176.300 -0.035 0.000 0.988 5 R CA 1.017 57.102 56.100 -0.025 0.000 1.077 5 R CB -0.260 30.028 30.300 -0.020 0.000 0.932 5 R HN 1.438 nan 8.270 nan 0.000 0.409 6 G N 2.460 111.236 108.800 -0.040 0.000 2.180 6 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.263 6 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.263 6 G C 0.614 175.460 174.900 -0.091 0.000 0.989 6 G CA 0.446 45.512 45.100 -0.057 0.000 0.692 6 G HN 0.720 nan 8.290 nan 0.000 0.526 7 L N -3.247 117.924 121.223 -0.087 0.000 4.179 7 L HA -0.224 4.113 4.340 -0.004 0.000 0.418 7 L C 1.272 178.083 176.870 -0.098 0.000 1.168 7 L CA 1.083 55.856 54.840 -0.112 0.000 0.972 7 L CB -2.395 39.538 42.059 -0.210 0.000 2.005 7 L HN 1.099 nan 8.230 nan 0.000 0.935 8 E N 0.392 120.550 120.200 -0.069 0.000 2.417 8 E HA 0.378 4.726 4.350 -0.004 0.000 0.261 8 E C 1.507 178.083 176.600 -0.041 0.000 1.000 8 E CA 0.930 57.298 56.400 -0.053 0.000 0.919 8 E CB 0.343 30.020 29.700 -0.039 0.000 0.955 8 E HN 0.945 nan 8.360 nan 0.000 0.455 9 G N 0.956 109.734 108.800 -0.037 0.000 2.212 9 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.266 9 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.266 9 G C 0.609 175.496 174.900 -0.023 0.000 0.978 9 G CA 0.289 45.373 45.100 -0.026 0.000 0.632 9 G HN 1.383 nan 8.290 nan 0.000 0.537 10 V N 1.987 121.884 119.914 -0.029 0.000 2.488 10 V HA 0.526 4.644 4.120 -0.004 0.000 0.277 10 V C 0.804 176.904 176.094 0.009 0.000 1.046 10 V CA -0.180 62.113 62.300 -0.011 0.000 0.986 10 V CB 1.473 33.284 31.823 -0.020 0.000 0.989 10 V HN 0.312 nan 8.190 nan 0.000 0.475 11 L N 5.959 127.192 121.223 0.016 0.000 2.287 11 L HA 0.438 4.776 4.340 -0.004 0.000 0.287 11 L C 0.509 177.404 176.870 0.043 0.000 1.022 11 L CA -0.323 54.508 54.840 -0.015 0.000 0.814 11 L CB 1.090 43.116 42.059 -0.056 0.000 1.217 11 L HN 0.842 nan 8.230 nan 0.000 0.420 12 F N 0.247 120.132 119.950 -0.108 0.000 2.720 12 F HA 0.421 4.945 4.527 -0.004 0.000 0.301 12 F C 0.501 176.303 175.800 0.005 0.000 1.103 12 F CA -0.179 57.802 58.000 -0.031 0.000 1.291 12 F CB 0.621 39.632 39.000 0.018 0.000 1.086 12 F HN 0.443 nan 8.300 nan 0.000 0.592 13 T N -0.003 114.089 114.554 -0.770 0.000 2.665 13 T HA 0.363 4.711 4.350 -0.004 0.000 0.303 13 T C -1.840 172.623 174.700 -0.394 0.000 1.334 13 T CA -0.662 61.110 62.100 -0.546 0.000 1.011 13 T CB 1.802 70.273 68.868 -0.662 0.000 1.573 13 T HN 0.229 nan 8.240 nan 0.000 0.492 14 E N 0.693 120.771 120.200 -0.202 0.000 2.227 14 E HA 0.662 5.010 4.350 -0.004 0.000 0.268 14 E C -1.279 175.322 176.600 0.001 0.000 0.907 14 E CA -0.861 55.480 56.400 -0.098 0.000 0.786 14 E CB 2.129 31.798 29.700 -0.052 0.000 1.191 14 E HN 0.417 nan 8.360 nan 0.000 0.411 15 S N 0.591 116.327 115.700 0.059 0.000 2.556 15 S HA 0.384 4.852 4.470 -0.004 0.000 0.271 15 S C -0.326 174.308 174.600 0.056 0.000 1.135 15 S CA -0.613 57.669 58.200 0.137 0.000 0.858 15 S CB 1.168 64.595 63.200 0.379 0.000 1.114 15 S HN 0.575 nan 8.310 nan 0.000 0.468 16 R N 2.103 122.589 120.500 -0.024 0.000 2.446 16 R HA 0.286 4.624 4.340 -0.004 0.000 0.254 16 R C 1.630 177.685 176.300 -0.408 0.000 0.918 16 R CA 0.004 56.047 56.100 -0.095 0.000 1.069 16 R CB 0.031 30.347 30.300 0.027 0.000 1.194 16 R HN 0.561 nan 8.270 nan 0.000 0.534 17 M N 0.209 119.498 119.600 -0.518 0.000 2.064 17 M HA -0.064 4.414 4.480 -0.004 0.000 0.260 17 M C 0.908 176.980 176.300 -0.381 0.000 1.073 17 M CA 1.215 56.016 55.300 -0.833 0.000 1.124 17 M CB 0.104 32.294 32.600 -0.683 0.000 1.326 17 M HN 0.072 nan 8.290 nan 0.000 0.410 18 C N 0.516 119.763 119.300 -0.087 0.000 2.364 18 C HA 0.456 4.914 4.460 -0.004 0.000 0.324 18 C C -1.069 174.038 174.990 0.196 0.000 1.234 18 C CA -1.029 58.051 59.018 0.103 0.000 1.417 18 C CB 0.176 27.976 27.740 0.100 0.000 2.101 18 C HN 0.419 nan 8.230 nan 0.000 0.466 19 Y N 6.558 126.953 120.300 0.158 0.000 2.335 19 Y HA 0.755 5.303 4.550 -0.004 0.000 0.339 19 Y C -0.458 175.588 175.900 0.243 0.000 0.987 19 Y CA -0.747 57.451 58.100 0.162 0.000 1.140 19 Y CB 0.608 39.129 38.460 0.101 0.000 1.173 19 Y HN 0.640 nan 8.280 nan 0.000 0.486 20 I N 6.307 126.648 120.570 -0.382 0.000 2.418 20 I HA 0.237 4.405 4.170 -0.004 0.000 0.287 20 I C -1.092 174.759 176.117 -0.443 0.000 1.008 20 I CA -0.671 60.473 61.300 -0.260 0.000 1.104 20 I CB 1.722 39.598 38.000 -0.206 0.000 1.264 20 I HN 0.527 nan 8.210 nan 0.000 0.438 21 D N 5.066 125.344 120.400 -0.203 0.000 2.432 21 D HA 0.260 4.898 4.640 -0.004 0.000 0.265 21 D C 1.036 177.369 176.300 0.054 0.000 1.160 21 D CA -0.362 53.578 54.000 -0.099 0.000 0.911 21 D CB 1.581 42.421 40.800 0.068 0.000 1.052 21 D HN 0.705 nan 8.370 nan 0.000 0.508 22 G N 1.919 110.677 108.800 -0.070 0.000 2.442 22 G HA2 -0.277 3.680 3.960 -0.004 0.000 0.219 22 G HA3 -0.277 3.680 3.960 -0.004 0.000 0.219 22 G C 1.278 176.235 174.900 0.096 0.000 1.141 22 G CA 0.608 45.648 45.100 -0.101 0.000 0.763 22 G HN 0.379 nan 8.290 nan 0.000 0.554 23 Q N 0.137 119.979 119.800 0.069 0.000 2.124 23 Q HA -0.085 4.253 4.340 -0.004 0.000 0.202 23 Q C 2.383 178.466 176.000 0.139 0.000 0.977 23 Q CA 1.262 57.123 55.803 0.095 0.000 0.850 23 Q CB -0.206 28.573 28.738 0.068 0.000 0.901 23 Q HN 0.627 nan 8.270 nan 0.000 0.429 24 Q N -1.143 118.749 119.800 0.153 0.000 2.282 24 Q HA 0.237 4.575 4.340 -0.004 0.000 0.206 24 Q C 0.271 176.382 176.000 0.185 0.000 0.878 24 Q CA 0.287 56.187 55.803 0.161 0.000 0.944 24 Q CB 0.878 29.706 28.738 0.150 0.000 1.100 24 Q HN 0.476 nan 8.270 nan 0.000 0.509 25 G N 2.281 111.240 108.800 0.264 0.000 2.272 25 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.280 25 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.280 25 G C -0.448 174.529 174.900 0.129 0.000 1.067 25 G CA 0.184 45.440 45.100 0.260 0.000 0.902 25 G HN 0.153 nan 8.290 nan 0.000 0.500 26 K N -0.791 119.733 120.400 0.207 0.000 2.270 26 K HA 0.759 5.077 4.320 -0.004 0.000 0.255 26 K C -0.813 175.883 176.600 0.160 0.000 0.936 26 K CA -1.094 55.256 56.287 0.105 0.000 0.809 26 K CB 2.465 35.138 32.500 0.288 0.000 1.131 26 K HN 0.229 nan 8.250 nan 0.000 0.427 27 L N 3.396 124.586 121.223 -0.055 0.000 2.482 27 L HA 0.427 4.764 4.340 -0.004 0.000 0.269 27 L C -2.026 174.801 176.870 -0.071 0.000 0.967 27 L CA -0.347 54.545 54.840 0.087 0.000 0.851 27 L CB 1.003 43.127 42.059 0.108 0.000 1.242 27 L HN 0.564 nan 8.230 nan 0.000 0.404 28 Y N 4.097 124.527 120.300 0.217 0.000 2.485 28 Y HA 0.638 5.185 4.550 -0.004 0.000 0.345 28 Y C -0.978 175.122 175.900 0.333 0.000 0.998 28 Y CA -0.609 57.604 58.100 0.189 0.000 1.059 28 Y CB 2.018 40.602 38.460 0.206 0.000 1.234 28 Y HN 0.352 nan 8.280 nan 0.000 0.461 29 Y N 2.067 122.515 120.300 0.247 0.000 2.345 29 Y HA 0.232 4.779 4.550 -0.004 0.000 0.331 29 Y C -0.592 175.443 175.900 0.226 0.000 0.959 29 Y CA -2.145 56.054 58.100 0.165 0.000 1.204 29 Y CB 0.045 38.596 38.460 0.153 0.000 1.135 29 Y HN 0.675 nan 8.280 nan 0.000 0.477 30 Y N 1.486 121.926 120.300 0.233 0.000 3.225 30 Y HA -0.241 4.306 4.550 -0.004 0.000 0.211 30 Y C 1.571 177.542 175.900 0.117 0.000 1.223 30 Y CA 1.415 59.593 58.100 0.128 0.000 1.284 30 Y CB -0.995 37.517 38.460 0.087 0.000 1.367 30 Y HN 0.952 nan 8.280 nan 0.000 0.566 31 G N -0.781 108.145 108.800 0.211 0.000 2.225 31 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.254 31 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.254 31 G C 0.194 175.279 174.900 0.308 0.000 0.988 31 G CA 0.069 45.231 45.100 0.103 0.000 0.625 31 G HN 0.490 nan 8.290 nan 0.000 0.527 32 I N 2.349 123.125 120.570 0.345 0.000 2.342 32 I HA 0.311 4.479 4.170 -0.004 0.000 0.291 32 I C -2.106 174.126 176.117 0.190 0.000 1.010 32 I CA -2.399 59.061 61.300 0.266 0.000 1.308 32 I CB 1.619 39.717 38.000 0.163 0.000 1.400 32 I HN -0.157 nan 8.210 nan 0.000 0.488 33 P HA -0.015 nan 4.420 nan 0.000 0.265 33 P C 0.712 177.861 177.300 -0.251 0.000 1.193 33 P CA -0.028 62.902 63.100 -0.283 0.000 0.765 33 P CB 0.700 32.248 31.700 -0.252 0.000 0.823 34 I N 3.847 124.206 120.570 -0.352 0.000 2.335 34 I HA -0.285 3.882 4.170 -0.004 0.000 0.251 34 I C 1.740 177.700 176.117 -0.262 0.000 1.129 34 I CA 1.909 62.966 61.300 -0.404 0.000 1.402 34 I CB -0.553 37.183 38.000 -0.439 0.000 1.069 34 I HN 0.340 nan 8.210 nan 0.000 0.424 35 Q N 0.216 119.886 119.800 -0.217 0.000 2.124 35 Q HA -0.185 4.153 4.340 -0.004 0.000 0.202 35 Q C 2.157 178.087 176.000 -0.117 0.000 0.977 35 Q CA 1.667 57.376 55.803 -0.156 0.000 0.850 35 Q CB -0.290 28.359 28.738 -0.148 0.000 0.901 35 Q HN 0.491 nan 8.270 nan 0.000 0.429 36 E N 0.318 120.451 120.200 -0.112 0.000 2.047 36 E HA -0.125 4.223 4.350 -0.004 0.000 0.191 36 E C 2.078 178.645 176.600 -0.056 0.000 0.987 36 E CA 0.879 57.237 56.400 -0.070 0.000 0.799 36 E CB -0.140 29.529 29.700 -0.051 0.000 0.752 36 E HN 0.386 nan 8.360 nan 0.000 0.449 37 L N 0.535 121.713 121.223 -0.075 0.000 2.027 37 L HA -0.143 4.194 4.340 -0.004 0.000 0.206 37 L C 2.624 179.479 176.870 -0.025 0.000 1.074 37 L CA 1.175 55.990 54.840 -0.043 0.000 0.745 37 L CB -0.575 41.441 42.059 -0.071 0.000 0.898 37 L HN 0.054 nan 8.230 nan 0.000 0.433 38 A N -0.322 122.463 122.820 -0.059 0.000 1.933 38 A HA -0.263 4.054 4.320 -0.004 0.000 0.218 38 A C 2.295 179.872 177.584 -0.011 0.000 1.175 38 A CA 2.044 54.065 52.037 -0.028 0.000 0.628 38 A CB -0.461 18.501 19.000 -0.063 0.000 0.814 38 A HN 0.517 nan 8.150 nan 0.000 0.444 39 E N -0.443 119.740 120.200 -0.028 0.000 2.086 39 E HA -0.093 4.255 4.350 -0.004 0.000 0.190 39 E C 1.637 178.234 176.600 -0.005 0.000 0.975 39 E CA 1.081 57.469 56.400 -0.020 0.000 0.813 39 E CB -0.001 29.679 29.700 -0.034 0.000 0.768 39 E HN 0.616 nan 8.360 nan 0.000 0.457 40 K N -0.167 120.230 120.400 -0.005 0.000 2.354 40 K HA 0.168 4.486 4.320 -0.004 0.000 0.194 40 K C 1.062 177.672 176.600 0.017 0.000 1.045 40 K CA -0.176 56.113 56.287 0.003 0.000 1.026 40 K CB 0.845 33.342 32.500 -0.006 0.000 0.866 40 K HN -0.112 nan 8.250 nan 0.000 0.530 41 S N 0.512 116.228 115.700 0.028 0.000 2.623 41 S HA 0.364 4.831 4.470 -0.004 0.000 0.278 41 S C -0.215 174.431 174.600 0.077 0.000 1.148 41 S CA -0.552 57.676 58.200 0.047 0.000 1.028 41 S CB 0.793 64.026 63.200 0.055 0.000 1.145 41 S HN 0.260 nan 8.310 nan 0.000 0.523 42 S N -0.354 115.409 115.700 0.104 0.000 2.618 42 S HA 0.503 4.970 4.470 -0.004 0.000 0.277 42 S C 0.191 174.917 174.600 0.209 0.000 1.138 42 S CA -0.621 57.672 58.200 0.156 0.000 0.844 42 S CB 0.769 64.053 63.200 0.140 0.000 1.127 42 S HN 0.614 nan 8.310 nan 0.000 0.474 43 F N 1.718 121.739 119.950 0.118 0.000 2.161 43 F HA 0.015 4.540 4.527 -0.004 0.000 0.300 43 F C 1.978 177.851 175.800 0.121 0.000 1.089 43 F CA 2.001 60.068 58.000 0.111 0.000 1.282 43 F CB -0.522 38.545 39.000 0.112 0.000 1.010 43 F HN 0.794 nan 8.300 nan 0.000 0.485 44 E N 0.142 120.416 120.200 0.123 0.000 2.051 44 E HA -0.235 4.112 4.350 -0.004 0.000 0.192 44 E C 2.216 178.928 176.600 0.186 0.000 0.991 44 E CA 1.611 58.095 56.400 0.140 0.000 0.799 44 E CB -0.407 29.427 29.700 0.223 0.000 0.748 44 E HN 0.574 nan 8.360 nan 0.000 0.449 45 E N -0.192 120.075 120.200 0.112 0.000 2.072 45 E HA -0.160 4.187 4.350 -0.004 0.000 0.191 45 E C 1.661 178.294 176.600 0.055 0.000 0.985 45 E CA 1.484 57.914 56.400 0.050 0.000 0.801 45 E CB 0.076 29.787 29.700 0.017 0.000 0.750 45 E HN 0.166 nan 8.360 nan 0.000 0.452 46 T N -0.061 114.520 114.554 0.046 0.000 2.867 46 T HA -0.098 4.250 4.350 -0.004 0.000 0.268 46 T C 1.790 176.479 174.700 -0.018 0.000 1.057 46 T CA 1.545 63.689 62.100 0.074 0.000 1.136 46 T CB -0.276 68.677 68.868 0.142 0.000 0.874 46 T HN 0.206 nan 8.240 nan 0.000 0.466 47 T N 1.619 116.067 114.554 -0.176 0.000 2.777 47 T HA -0.019 4.329 4.350 -0.004 0.000 0.266 47 T C 1.514 176.180 174.700 -0.056 0.000 1.040 47 T CA 0.805 62.780 62.100 -0.209 0.000 1.141 47 T CB -0.451 68.208 68.868 -0.347 0.000 0.868 47 T HN 0.361 nan 8.240 nan 0.000 0.444 48 F N 1.812 121.596 119.950 -0.277 0.000 2.095 48 F HA -0.093 4.432 4.527 -0.004 0.000 0.298 48 F C 1.978 177.651 175.800 -0.211 0.000 1.104 48 F CA 0.873 58.536 58.000 -0.561 0.000 1.232 48 F CB -0.573 37.938 39.000 -0.815 0.000 0.987 48 F HN 0.051 nan 8.300 nan 0.000 0.475 49 L N 0.406 121.715 121.223 0.144 0.000 2.012 49 L HA -0.199 4.138 4.340 -0.004 0.000 0.210 49 L C 2.079 178.942 176.870 -0.011 0.000 1.073 49 L CA 1.875 56.770 54.840 0.092 0.000 0.748 49 L CB -0.905 41.250 42.059 0.159 0.000 0.891 49 L HN 0.250 nan 8.230 nan 0.000 0.431 50 L N -1.356 119.884 121.223 0.028 0.000 2.275 50 L HA -0.170 4.168 4.340 -0.004 0.000 0.215 50 L C 2.213 179.074 176.870 -0.015 0.000 1.119 50 L CA 0.805 55.681 54.840 0.060 0.000 0.790 50 L CB -0.328 41.682 42.059 -0.082 0.000 0.919 50 L HN 0.342 nan 8.230 nan 0.000 0.443 51 L N -2.058 119.065 121.223 -0.167 0.000 2.357 51 L HA 0.006 4.344 4.340 -0.004 0.000 0.211 51 L C 2.137 178.695 176.870 -0.520 0.000 1.075 51 L CA 0.359 55.038 54.840 -0.268 0.000 0.830 51 L CB -0.301 41.630 42.059 -0.214 0.000 0.996 51 L HN 0.318 nan 8.230 nan 0.000 0.467 52 H N -0.337 118.425 119.070 -0.514 0.000 2.648 52 H HA 0.185 4.739 4.556 -0.004 0.000 0.265 52 H C 1.565 176.567 175.328 -0.543 0.000 0.961 52 H CA 0.908 56.613 56.048 -0.572 0.000 1.185 52 H CB 1.100 30.327 29.762 -0.892 0.000 1.449 52 H HN 0.389 nan 8.280 nan 0.000 0.523 53 G N 1.807 110.158 108.800 -0.748 0.000 2.179 53 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.260 53 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.260 53 G C 0.386 174.894 174.900 -0.654 0.000 0.977 53 G CA 0.501 44.765 45.100 -1.393 0.000 0.641 53 G HN 0.601 nan 8.290 nan 0.000 0.533 54 R N -1.334 119.007 120.500 -0.264 0.000 2.716 54 R HA 0.737 5.075 4.340 -0.004 0.000 0.271 54 R C -0.530 175.823 176.300 0.088 0.000 1.028 54 R CA -1.287 54.781 56.100 -0.054 0.000 0.883 54 R CB 0.758 31.041 30.300 -0.028 0.000 1.250 54 R HN 0.143 nan 8.270 nan 0.000 0.465 55 L N 2.153 123.395 121.223 0.033 0.000 2.439 55 L HA 0.395 4.732 4.340 -0.004 0.000 0.269 55 L C -1.735 175.021 176.870 -0.191 0.000 1.179 55 L CA -1.818 53.003 54.840 -0.031 0.000 0.828 55 L CB 0.631 42.661 42.059 -0.048 0.000 1.106 55 L HN 0.519 nan 8.230 nan 0.000 0.467 56 P HA 0.253 nan 4.420 nan 0.000 0.281 56 P C -0.962 176.048 177.300 -0.484 0.000 1.249 56 P CA -0.630 61.873 63.100 -0.994 0.000 0.810 56 P CB 1.044 31.604 31.700 -1.899 0.000 1.008 57 R N 0.697 120.975 120.500 -0.371 0.000 2.649 57 R HA 0.213 4.550 4.340 -0.004 0.000 0.270 57 R C 1.959 178.137 176.300 -0.204 0.000 1.105 57 R CA -0.445 55.527 56.100 -0.213 0.000 1.193 57 R CB 0.391 30.604 30.300 -0.145 0.000 1.120 57 R HN 0.513 nan 8.270 nan 0.000 0.561 58 R N 0.610 121.033 120.500 -0.129 0.000 2.112 58 R HA -0.293 4.045 4.340 -0.004 0.000 0.242 58 R C 2.329 178.578 176.300 -0.084 0.000 1.137 58 R CA 2.500 58.542 56.100 -0.096 0.000 0.944 58 R CB -0.367 29.896 30.300 -0.061 0.000 0.857 58 R HN 0.510 nan 8.270 nan 0.000 0.435 59 Q N 0.331 120.089 119.800 -0.070 0.000 2.084 59 Q HA -0.174 4.164 4.340 -0.004 0.000 0.202 59 Q C 1.933 177.907 176.000 -0.045 0.000 0.978 59 Q CA 2.125 57.903 55.803 -0.042 0.000 0.844 59 Q CB -0.167 28.553 28.738 -0.030 0.000 0.898 59 Q HN 0.689 nan 8.270 nan 0.000 0.426 60 E N -0.194 119.944 120.200 -0.104 0.000 2.077 60 E HA -0.174 4.174 4.350 -0.004 0.000 0.193 60 E C 2.090 178.619 176.600 -0.118 0.000 0.989 60 E CA 1.419 57.745 56.400 -0.122 0.000 0.800 60 E CB -0.246 29.273 29.700 -0.301 0.000 0.746 60 E HN 0.354 nan 8.360 nan 0.000 0.452 61 L N 1.716 122.809 121.223 -0.216 0.000 2.046 61 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 61 L C 1.863 178.765 176.870 0.053 0.000 1.077 61 L CA 1.813 56.582 54.840 -0.119 0.000 0.747 61 L CB -0.289 41.674 42.059 -0.161 0.000 0.896 61 L HN 0.037 nan 8.230 nan 0.000 0.432 62 E N -0.459 119.755 120.200 0.022 0.000 2.058 62 E HA -0.250 4.098 4.350 -0.004 0.000 0.194 62 E C 2.029 178.678 176.600 0.081 0.000 0.997 62 E CA 1.703 58.131 56.400 0.047 0.000 0.801 62 E CB -0.170 29.544 29.700 0.023 0.000 0.746 62 E HN 0.635 nan 8.360 nan 0.000 0.450 63 E N 0.052 120.309 120.200 0.095 0.000 2.106 63 E HA -0.165 4.182 4.350 -0.004 0.000 0.192 63 E C 1.866 178.574 176.600 0.181 0.000 0.984 63 E CA 0.639 57.111 56.400 0.120 0.000 0.806 63 E CB -0.144 29.627 29.700 0.118 0.000 0.750 63 E HN 0.168 nan 8.360 nan 0.000 0.458 64 F N 1.663 121.667 119.950 0.091 0.000 2.102 64 F HA -0.184 4.341 4.527 -0.003 0.000 0.298 64 F C 2.384 178.245 175.800 0.102 0.000 1.105 64 F CA 1.369 59.459 58.000 0.150 0.000 1.239 64 F CB -0.160 38.995 39.000 0.258 0.000 0.991 64 F HN -0.155 nan 8.300 nan 0.000 0.474 65 S N 0.238 116.036 115.700 0.164 0.000 2.382 65 S HA -0.147 4.320 4.470 -0.004 0.000 0.228 65 S C 2.267 176.870 174.600 0.006 0.000 1.027 65 S CA 0.991 59.227 58.200 0.061 0.000 0.991 65 S CB -0.764 62.506 63.200 0.117 0.000 0.823 65 S HN 0.508 nan 8.310 nan 0.000 0.469 66 A N 1.426 124.262 122.820 0.028 0.000 1.929 66 A HA 0.227 4.545 4.320 -0.004 0.000 0.216 66 A C 2.332 179.912 177.584 -0.007 0.000 1.176 66 A CA 1.471 53.521 52.037 0.022 0.000 0.628 66 A CB -0.954 18.069 19.000 0.038 0.000 0.816 66 A HN 0.494 nan 8.150 nan 0.000 0.444 67 A N -0.116 122.680 122.820 -0.040 0.000 1.902 67 A HA -0.046 4.272 4.320 -0.004 0.000 0.217 67 A C 2.167 179.680 177.584 -0.119 0.000 1.181 67 A CA 1.494 53.490 52.037 -0.068 0.000 0.623 67 A CB -0.581 18.373 19.000 -0.078 0.000 0.818 67 A HN 0.465 nan 8.150 nan 0.000 0.443 68 L N -0.880 120.213 121.223 -0.216 0.000 2.056 68 L HA -0.175 4.163 4.340 -0.004 0.000 0.207 68 L C 3.131 179.991 176.870 -0.016 0.000 1.078 68 L CA 1.001 55.737 54.840 -0.172 0.000 0.749 68 L CB -0.580 41.326 42.059 -0.254 0.000 0.901 68 L HN 0.440 nan 8.230 nan 0.000 0.433 69 A N 0.357 123.185 122.820 0.014 0.000 1.908 69 A HA -0.238 4.080 4.320 -0.004 0.000 0.218 69 A C 2.332 179.948 177.584 0.053 0.000 1.181 69 A CA 1.709 53.783 52.037 0.062 0.000 0.627 69 A CB -0.530 18.504 19.000 0.057 0.000 0.818 69 A HN 0.358 nan 8.150 nan 0.000 0.445 70 R N -0.952 119.568 120.500 0.033 0.000 2.189 70 R HA -0.013 4.324 4.340 -0.004 0.000 0.223 70 R C 1.780 178.108 176.300 0.046 0.000 1.092 70 R CA 1.213 57.336 56.100 0.038 0.000 0.989 70 R CB -0.153 30.165 30.300 0.031 0.000 0.876 70 R HN 0.459 nan 8.270 nan 0.000 0.457 71 R N -0.136 120.390 120.500 0.042 0.000 2.334 71 R HA 0.143 4.481 4.340 -0.004 0.000 0.216 71 R C 1.649 177.990 176.300 0.070 0.000 0.905 71 R CA -0.036 56.098 56.100 0.056 0.000 1.064 71 R CB 0.262 30.585 30.300 0.038 0.000 1.046 71 R HN 0.121 nan 8.270 nan 0.000 0.508 72 R N 1.078 121.626 120.500 0.081 0.000 2.081 72 R HA 0.014 4.352 4.340 -0.004 0.000 0.235 72 R C 0.828 177.172 176.300 0.073 0.000 1.131 72 R CA 1.051 57.209 56.100 0.097 0.000 0.960 72 R CB -0.217 30.150 30.300 0.112 0.000 0.856 72 R HN 0.058 nan 8.270 nan 0.000 0.436 73 A N 1.778 124.637 122.820 0.066 0.000 2.511 73 A HA 0.194 4.512 4.320 -0.004 0.000 0.242 73 A C 0.054 177.658 177.584 0.033 0.000 1.069 73 A CA -0.027 52.042 52.037 0.053 0.000 0.763 73 A CB 0.102 19.134 19.000 0.054 0.000 1.001 73 A HN 0.167 nan 8.150 nan 0.000 0.498 74 L N 3.966 125.195 121.223 0.010 0.000 2.399 74 L HA 0.377 4.715 4.340 -0.004 0.000 0.266 74 L C -1.613 175.256 176.870 -0.003 0.000 1.114 74 L CA -1.877 52.942 54.840 -0.035 0.000 0.804 74 L CB 0.878 42.886 42.059 -0.085 0.000 1.146 74 L HN 0.567 nan 8.230 nan 0.000 0.451 75 P HA 0.041 nan 4.420 nan 0.000 0.271 75 P C 0.092 177.394 177.300 0.003 0.000 1.218 75 P CA -0.276 62.864 63.100 0.066 0.000 0.780 75 P CB 1.131 32.918 31.700 0.145 0.000 0.901 76 A N 2.276 125.103 122.820 0.012 0.000 1.940 76 A HA -0.267 4.051 4.320 -0.004 0.000 0.219 76 A C 2.195 179.754 177.584 -0.042 0.000 1.176 76 A CA 2.125 54.148 52.037 -0.023 0.000 0.631 76 A CB -1.781 17.217 19.000 -0.004 0.000 0.814 76 A HN 0.794 nan 8.150 nan 0.000 0.446 77 H N -1.126 117.899 119.070 -0.074 0.000 2.319 77 H HA -0.125 4.436 4.556 0.007 0.000 0.299 77 H C 1.829 177.065 175.328 -0.153 0.000 1.092 77 H CA 1.937 57.936 56.048 -0.081 0.000 1.302 77 H CB -0.120 29.613 29.762 -0.048 0.000 1.373 77 H HN 0.353 nan 8.280 nan 0.000 0.497 78 L N 0.027 121.225 121.223 -0.041 0.000 2.072 78 L HA -0.064 4.273 4.340 -0.004 0.000 0.205 78 L C 2.092 178.472 176.870 -0.818 0.000 1.079 78 L CA 1.264 55.899 54.840 -0.343 0.000 0.752 78 L CB -0.480 41.392 42.059 -0.311 0.000 0.906 78 L HN 0.376 nan 8.230 nan 0.000 0.436 79 L N -0.666 120.197 121.223 -0.599 0.000 2.131 79 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 79 L C 2.526 179.222 176.870 -0.291 0.000 1.092 79 L CA 1.307 55.847 54.840 -0.501 0.000 0.759 79 L CB -0.505 41.429 42.059 -0.209 0.000 0.903 79 L HN 0.335 nan 8.230 nan 0.000 0.435 80 E N 0.117 120.168 120.200 -0.249 0.000 2.072 80 E HA -0.160 4.187 4.350 -0.004 0.000 0.191 80 E C 2.222 178.721 176.600 -0.168 0.000 0.985 80 E CA 1.648 57.942 56.400 -0.177 0.000 0.801 80 E CB -0.066 29.511 29.700 -0.204 0.000 0.750 80 E HN 0.226 nan 8.360 nan 0.000 0.452 81 S N -0.172 115.383 115.700 -0.242 0.000 2.383 81 S HA -0.095 4.373 4.470 -0.004 0.000 0.229 81 S C 1.719 176.214 174.600 -0.174 0.000 1.030 81 S CA 1.034 59.148 58.200 -0.143 0.000 1.002 81 S CB -0.531 62.623 63.200 -0.077 0.000 0.829 81 S HN 0.373 nan 8.310 nan 0.000 0.467 82 F N 1.738 121.366 119.950 -0.538 0.000 2.250 82 F HA -0.163 4.360 4.527 -0.006 0.000 0.301 82 F C 2.285 177.984 175.800 -0.167 0.000 1.077 82 F CA 0.581 58.211 58.000 -0.617 0.000 1.348 82 F CB -0.251 38.596 39.000 -0.255 0.000 1.040 82 F HN 0.222 nan 8.300 nan 0.000 0.509 83 K N 0.257 120.717 120.400 0.101 0.000 2.211 83 K HA -0.157 4.161 4.320 -0.004 0.000 0.204 83 K C 1.707 178.376 176.600 0.115 0.000 1.047 83 K CA 1.096 57.442 56.287 0.098 0.000 0.935 83 K CB -0.138 32.390 32.500 0.046 0.000 0.728 83 K HN 0.300 nan 8.250 nan 0.000 0.452 84 R N -0.723 119.858 120.500 0.135 0.000 2.334 84 R HA 0.083 4.421 4.340 -0.004 0.000 0.212 84 R C -0.219 176.232 176.300 0.252 0.000 0.897 84 R CA -0.263 55.932 56.100 0.160 0.000 1.056 84 R CB 0.320 30.693 30.300 0.122 0.000 1.046 84 R HN 0.028 nan 8.270 nan 0.000 0.513 85 Y N 2.414 122.748 120.300 0.056 0.000 2.721 85 Y HA 0.032 4.578 4.550 -0.006 0.000 0.329 85 Y C -1.840 174.107 175.900 0.078 0.000 1.211 85 Y CA -2.660 55.442 58.100 0.004 0.000 1.512 85 Y CB -0.258 38.095 38.460 -0.177 0.000 1.249 85 Y HN -0.099 nan 8.280 nan 0.000 0.549 86 P HA -0.081 nan 4.420 nan 0.000 0.258 86 P C 0.865 178.270 177.300 0.175 0.000 1.187 86 P CA 0.348 63.526 63.100 0.130 0.000 0.767 86 P CB 0.651 32.389 31.700 0.064 0.000 0.770 87 V N 3.651 123.654 119.914 0.148 0.000 2.759 87 V HA -0.188 3.929 4.120 -0.004 0.000 0.256 87 V C 1.700 177.842 176.094 0.080 0.000 1.080 87 V CA 2.565 64.942 62.300 0.128 0.000 1.101 87 V CB -0.679 31.197 31.823 0.087 0.000 0.698 87 V HN 0.628 nan 8.190 nan 0.000 0.477 88 S N 0.240 115.978 115.700 0.064 0.000 2.527 88 S HA 0.352 4.819 4.470 -0.004 0.000 0.222 88 S C 1.026 175.645 174.600 0.031 0.000 0.985 88 S CA 0.380 58.600 58.200 0.033 0.000 0.921 88 S CB -0.250 62.965 63.200 0.025 0.000 0.772 88 S HN 0.789 nan 8.310 nan 0.000 0.529 89 A N 2.444 125.302 122.820 0.063 0.000 2.366 89 A HA 0.298 4.615 4.320 -0.004 0.000 0.249 89 A C 0.380 178.005 177.584 0.068 0.000 1.084 89 A CA -0.374 51.706 52.037 0.072 0.000 0.794 89 A CB -0.211 18.841 19.000 0.088 0.000 1.034 89 A HN 0.534 nan 8.150 nan 0.000 0.491 90 H N 1.857 120.904 119.070 -0.037 0.000 3.034 90 H HA 0.047 4.600 4.556 -0.005 0.000 0.324 90 H C -1.755 173.512 175.328 -0.102 0.000 1.015 90 H CA -1.102 54.895 56.048 -0.085 0.000 1.429 90 H CB 0.864 30.585 29.762 -0.068 0.000 1.429 90 H HN 0.252 nan 8.280 nan 0.000 0.585 91 P HA -0.166 nan 4.420 nan 0.000 0.218 91 P C 1.703 179.033 177.300 0.049 0.000 1.148 91 P CA 1.144 64.120 63.100 -0.208 0.000 0.822 91 P CB 0.251 31.449 31.700 -0.836 0.000 0.784 92 M N -1.495 118.260 119.600 0.259 0.000 2.319 92 M HA -0.023 4.454 4.480 -0.004 0.000 0.265 92 M C 1.836 178.156 176.300 0.033 0.000 1.068 92 M CA 1.464 56.818 55.300 0.091 0.000 1.118 92 M CB -1.414 31.175 32.600 -0.018 0.000 1.395 92 M HN -0.098 nan 8.290 nan 0.000 0.435 93 S N 0.134 115.855 115.700 0.035 0.000 2.414 93 S HA -0.047 4.421 4.470 -0.004 0.000 0.227 93 S C 1.683 176.308 174.600 0.041 0.000 1.022 93 S CA 0.561 58.758 58.200 -0.005 0.000 0.958 93 S CB -0.347 62.844 63.200 -0.015 0.000 0.797 93 S HN 0.442 nan 8.310 nan 0.000 0.493 94 F N 2.057 121.982 119.950 -0.043 0.000 2.102 94 F HA -0.095 4.430 4.527 -0.005 0.000 0.298 94 F C 1.961 177.765 175.800 0.007 0.000 1.105 94 F CA 0.978 58.972 58.000 -0.011 0.000 1.239 94 F CB -0.226 38.764 39.000 -0.016 0.000 0.991 94 F HN 0.148 nan 8.300 nan 0.000 0.474 95 L N 1.081 122.483 121.223 0.298 0.000 2.046 95 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 95 L C 2.562 179.471 176.870 0.064 0.000 1.077 95 L CA 1.830 56.750 54.840 0.133 0.000 0.747 95 L CB -1.023 41.048 42.059 0.021 0.000 0.896 95 L HN 0.163 nan 8.230 nan 0.000 0.432 96 R N -1.198 119.336 120.500 0.055 0.000 2.096 96 R HA -0.182 4.156 4.340 -0.004 0.000 0.240 96 R C 1.991 178.314 176.300 0.038 0.000 1.139 96 R CA 2.267 58.392 56.100 0.043 0.000 0.952 96 R CB -0.491 29.810 30.300 0.001 0.000 0.854 96 R HN 0.454 nan 8.270 nan 0.000 0.436 97 T N 0.508 115.047 114.554 -0.024 0.000 2.777 97 T HA -0.048 4.300 4.350 -0.004 0.000 0.266 97 T C 1.828 176.598 174.700 0.116 0.000 1.040 97 T CA 1.171 63.230 62.100 -0.069 0.000 1.141 97 T CB -0.265 68.366 68.868 -0.394 0.000 0.868 97 T HN 0.456 nan 8.240 nan 0.000 0.444 98 A N 1.156 124.106 122.820 0.216 0.000 1.883 98 A HA -0.069 4.248 4.320 -0.004 0.000 0.217 98 A C 2.586 180.359 177.584 0.315 0.000 1.186 98 A CA 1.466 53.731 52.037 0.380 0.000 0.624 98 A CB -1.082 18.138 19.000 0.366 0.000 0.822 98 A HN 0.351 nan 8.150 nan 0.000 0.444 99 V N -0.562 119.500 119.914 0.246 0.000 2.343 99 V HA -0.206 3.912 4.120 -0.004 0.000 0.247 99 V C 2.806 179.102 176.094 0.335 0.000 1.051 99 V CA 2.299 64.807 62.300 0.346 0.000 1.036 99 V CB -0.785 31.242 31.823 0.341 0.000 0.654 99 V HN 0.660 nan 8.190 nan 0.000 0.451 100 S N -0.669 115.161 115.700 0.217 0.000 2.356 100 S HA -0.275 4.193 4.470 -0.004 0.000 0.223 100 S C 2.111 176.769 174.600 0.097 0.000 1.032 100 S CA 2.120 60.406 58.200 0.143 0.000 1.005 100 S CB -0.250 63.001 63.200 0.085 0.000 0.867 100 S HN 0.726 nan 8.310 nan 0.000 0.449 101 E N -0.802 119.483 120.200 0.143 0.000 2.106 101 E HA -0.151 4.196 4.350 -0.004 0.000 0.192 101 E C 1.846 178.498 176.600 0.087 0.000 0.984 101 E CA 1.142 57.617 56.400 0.124 0.000 0.806 101 E CB -0.333 29.502 29.700 0.225 0.000 0.750 101 E HN 0.611 nan 8.360 nan 0.000 0.458 102 F N 1.051 120.997 119.950 -0.006 0.000 2.126 102 F HA -0.058 4.465 4.527 -0.007 0.000 0.299 102 F C 1.981 177.586 175.800 -0.324 0.000 1.096 102 F CA 1.911 59.863 58.000 -0.080 0.000 1.255 102 F CB -0.801 38.226 39.000 0.045 0.000 0.997 102 F HN 0.065 nan 8.300 nan 0.000 0.479 103 G N 0.291 108.737 108.800 -0.589 0.000 2.450 103 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.220 103 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.220 103 G C 1.673 176.168 174.900 -0.675 0.000 1.130 103 G CA 0.974 45.340 45.100 -1.223 0.000 0.760 103 G HN 0.422 nan 8.290 nan 0.000 0.557 104 M N -0.167 119.213 119.600 -0.366 0.000 2.358 104 M HA 0.115 4.592 4.480 -0.004 0.000 0.264 104 M C 2.063 178.187 176.300 -0.294 0.000 1.064 104 M CA 0.828 55.978 55.300 -0.249 0.000 1.093 104 M CB -0.148 32.365 32.600 -0.144 0.000 1.401 104 M HN 0.156 nan 8.290 nan 0.000 0.440 105 L N -0.787 120.198 121.223 -0.397 0.000 2.558 105 L HA 0.030 4.367 4.340 -0.004 0.000 0.225 105 L C 0.632 177.281 176.870 -0.368 0.000 1.128 105 L CA -0.151 54.464 54.840 -0.374 0.000 0.868 105 L CB -0.223 41.623 42.059 -0.354 0.000 1.006 105 L HN 0.086 nan 8.230 nan 0.000 0.454 106 D N 1.361 121.491 120.400 -0.451 0.000 2.336 106 D HA 0.078 4.716 4.640 -0.004 0.000 0.249 106 D C -1.334 174.867 176.300 -0.166 0.000 1.213 106 D CA -2.151 51.660 54.000 -0.315 0.000 0.870 106 D CB 1.468 42.059 40.800 -0.348 0.000 1.076 106 D HN -0.060 nan 8.370 nan 0.000 0.483 107 P HA -0.099 nan 4.420 nan 0.000 0.221 107 P C 0.485 177.767 177.300 -0.030 0.000 1.145 107 P CA 0.988 64.050 63.100 -0.063 0.000 0.795 107 P CB 0.105 31.779 31.700 -0.044 0.000 0.775 108 T N -4.216 110.332 114.554 -0.009 0.000 3.374 108 T HA 0.241 4.589 4.350 -0.004 0.000 0.267 108 T C 1.163 175.900 174.700 0.061 0.000 0.996 108 T CA -0.544 61.570 62.100 0.024 0.000 0.977 108 T CB 0.005 68.894 68.868 0.036 0.000 1.149 108 T HN 0.021 nan 8.240 nan 0.000 0.517 109 E N 1.670 121.897 120.200 0.046 0.000 2.114 109 E HA -0.169 4.179 4.350 -0.004 0.000 0.199 109 E C 2.016 178.722 176.600 0.177 0.000 1.008 109 E CA 1.733 58.212 56.400 0.131 0.000 0.810 109 E CB -0.638 29.069 29.700 0.011 0.000 0.739 109 E HN 0.710 nan 8.360 nan 0.000 0.456 110 G N 0.375 109.237 108.800 0.102 0.000 2.920 110 G HA2 -0.131 3.827 3.960 -0.004 0.000 0.208 110 G HA3 -0.131 3.827 3.960 -0.004 0.000 0.208 110 G C 0.199 175.153 174.900 0.090 0.000 1.159 110 G CA -0.078 45.079 45.100 0.096 0.000 0.784 110 G HN 0.160 nan 8.290 nan 0.000 0.535 111 D N 1.098 121.552 120.400 0.089 0.000 2.401 111 D HA 0.081 4.719 4.640 -0.004 0.000 0.254 111 D C 1.255 177.614 176.300 0.099 0.000 1.192 111 D CA -0.281 53.767 54.000 0.081 0.000 0.885 111 D CB 0.415 41.258 40.800 0.072 0.000 1.147 111 D HN 0.378 nan 8.370 nan 0.000 0.478 112 I N 0.759 121.395 120.570 0.109 0.000 3.707 112 I HA 0.220 4.388 4.170 -0.004 0.000 0.330 112 I C 0.301 176.506 176.117 0.146 0.000 1.572 112 I CA -0.768 60.627 61.300 0.159 0.000 1.104 112 I CB 0.110 38.251 38.000 0.236 0.000 1.240 112 I HN 0.123 nan 8.210 nan 0.000 0.475 113 S N 0.704 116.464 115.700 0.101 0.000 2.584 113 S HA 0.190 4.658 4.470 -0.004 0.000 0.270 113 S C 1.315 175.968 174.600 0.087 0.000 1.346 113 S CA -0.283 57.968 58.200 0.084 0.000 1.018 113 S CB 1.507 64.744 63.200 0.063 0.000 0.899 113 S HN 0.639 nan 8.310 nan 0.000 0.542 114 R N 0.939 121.482 120.500 0.072 0.000 2.096 114 R HA -0.189 4.149 4.340 -0.004 0.000 0.240 114 R C 1.646 177.984 176.300 0.063 0.000 1.139 114 R CA 2.213 58.347 56.100 0.056 0.000 0.952 114 R CB -0.516 29.798 30.300 0.022 0.000 0.854 114 R HN 0.822 nan 8.270 nan 0.000 0.436 115 E N 0.196 120.431 120.200 0.058 0.000 2.106 115 E HA -0.108 4.239 4.350 -0.004 0.000 0.192 115 E C 1.809 178.490 176.600 0.135 0.000 0.984 115 E CA 1.424 57.878 56.400 0.089 0.000 0.806 115 E CB -0.233 29.504 29.700 0.061 0.000 0.750 115 E HN 0.503 nan 8.360 nan 0.000 0.458 116 A N 0.570 123.449 122.820 0.097 0.000 1.898 116 A HA -0.112 4.206 4.320 -0.004 0.000 0.216 116 A C 2.183 179.807 177.584 0.067 0.000 1.181 116 A CA 1.021 53.109 52.037 0.085 0.000 0.620 116 A CB -0.648 18.397 19.000 0.076 0.000 0.819 116 A HN 0.197 nan 8.150 nan 0.000 0.442 117 L N -2.024 119.236 121.223 0.061 0.000 2.046 117 L HA -0.204 4.133 4.340 -0.004 0.000 0.208 117 L C 2.602 179.478 176.870 0.010 0.000 1.077 117 L CA 1.847 56.690 54.840 0.005 0.000 0.747 117 L CB -0.657 41.392 42.059 -0.016 0.000 0.896 117 L HN 0.613 nan 8.230 nan 0.000 0.432 118 Y N 1.036 121.302 120.300 -0.057 0.000 2.114 118 Y HA -0.241 4.307 4.550 -0.003 0.000 0.284 118 Y C 2.643 178.530 175.900 -0.023 0.000 1.143 118 Y CA 1.631 59.692 58.100 -0.064 0.000 1.135 118 Y CB -0.027 38.387 38.460 -0.077 0.000 0.980 118 Y HN 0.105 nan 8.280 nan 0.000 0.499 119 E N 0.677 120.880 120.200 0.006 0.000 2.077 119 E HA -0.181 4.167 4.350 -0.004 0.000 0.193 119 E C 2.053 178.611 176.600 -0.070 0.000 0.989 119 E CA 1.473 57.837 56.400 -0.059 0.000 0.800 119 E CB -0.278 29.471 29.700 0.081 0.000 0.746 119 E HN 0.566 nan 8.360 nan 0.000 0.452 120 K N 0.065 120.448 120.400 -0.030 0.000 2.148 120 K HA -0.048 4.269 4.320 -0.004 0.000 0.204 120 K C 2.205 178.767 176.600 -0.063 0.000 1.050 120 K CA 1.009 57.288 56.287 -0.012 0.000 0.942 120 K CB -0.243 32.210 32.500 -0.078 0.000 0.724 120 K HN 0.129 nan 8.250 nan 0.000 0.446 121 G N 1.665 110.383 108.800 -0.136 0.000 2.418 121 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.217 121 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.217 121 G C 1.487 176.286 174.900 -0.169 0.000 1.158 121 G CA 0.477 45.485 45.100 -0.155 0.000 0.771 121 G HN 0.083 nan 8.290 nan 0.000 0.545 122 L N 0.254 121.317 121.223 -0.268 0.000 2.083 122 L HA -0.090 4.247 4.340 -0.004 0.000 0.209 122 L C 2.527 179.328 176.870 -0.114 0.000 1.083 122 L CA 1.382 56.063 54.840 -0.264 0.000 0.752 122 L CB -0.421 41.418 42.059 -0.367 0.000 0.899 122 L HN 0.157 nan 8.230 nan 0.000 0.433 123 D N 0.308 120.695 120.400 -0.023 0.000 2.097 123 D HA -0.161 4.477 4.640 -0.004 0.000 0.195 123 D C 2.338 178.720 176.300 0.137 0.000 0.989 123 D CA 1.202 55.264 54.000 0.103 0.000 0.827 123 D CB 0.006 40.950 40.800 0.239 0.000 0.966 123 D HN 0.171 nan 8.370 nan 0.000 0.456 124 L N -0.027 121.286 121.223 0.150 0.000 2.093 124 L HA -0.085 4.253 4.340 -0.004 0.000 0.208 124 L C 2.518 179.455 176.870 0.113 0.000 1.085 124 L CA 0.525 55.490 54.840 0.208 0.000 0.755 124 L CB -0.280 41.891 42.059 0.186 0.000 0.904 124 L HN 0.115 nan 8.230 nan 0.000 0.435 125 I N -0.000 120.552 120.570 -0.029 0.000 2.179 125 I HA -0.293 3.875 4.170 -0.004 0.000 0.242 125 I C 2.792 178.955 176.117 0.077 0.000 1.088 125 I CA 1.287 62.554 61.300 -0.056 0.000 1.357 125 I CB -0.424 37.504 38.000 -0.121 0.000 1.051 125 I HN 0.199 nan 8.210 nan 0.000 0.409 126 A N 0.636 123.497 122.820 0.070 0.000 1.898 126 A HA -0.185 4.132 4.320 -0.004 0.000 0.216 126 A C 2.279 180.009 177.584 0.244 0.000 1.181 126 A CA 1.489 53.630 52.037 0.175 0.000 0.620 126 A CB -0.361 18.687 19.000 0.079 0.000 0.819 126 A HN 0.320 nan 8.150 nan 0.000 0.442 127 K N -1.577 118.930 120.400 0.178 0.000 2.296 127 K HA 0.093 4.410 4.320 -0.004 0.000 0.200 127 K C 1.513 178.247 176.600 0.222 0.000 1.048 127 K CA 0.632 57.000 56.287 0.134 0.000 0.966 127 K CB -0.238 32.234 32.500 -0.047 0.000 0.754 127 K HN 0.525 nan 8.250 nan 0.000 0.466 128 F N 1.426 121.415 119.950 0.065 0.000 2.091 128 F HA -0.315 4.211 4.527 -0.002 0.000 0.299 128 F C 2.482 178.278 175.800 -0.006 0.000 1.103 128 F CA 1.138 59.174 58.000 0.060 0.000 1.228 128 F CB -0.125 38.911 39.000 0.059 0.000 0.984 128 F HN 0.075 nan 8.300 nan 0.000 0.477 129 A N -0.600 122.271 122.820 0.084 0.000 1.933 129 A HA -0.193 4.124 4.320 -0.004 0.000 0.218 129 A C 2.093 179.724 177.584 0.078 0.000 1.175 129 A CA 2.232 54.134 52.037 -0.225 0.000 0.628 129 A CB -1.231 17.463 19.000 -0.510 0.000 0.814 129 A HN 0.376 nan 8.150 nan 0.000 0.444 130 T N 0.286 114.907 114.554 0.112 0.000 2.777 130 T HA -0.064 4.284 4.350 -0.004 0.000 0.266 130 T C 1.796 176.605 174.700 0.182 0.000 1.040 130 T CA 1.431 63.619 62.100 0.146 0.000 1.141 130 T CB -0.386 68.552 68.868 0.118 0.000 0.868 130 T HN 0.438 nan 8.240 nan 0.000 0.444 131 I N 0.845 121.518 120.570 0.172 0.000 2.179 131 I HA -0.151 4.017 4.170 -0.004 0.000 0.242 131 I C 2.496 178.687 176.117 0.122 0.000 1.088 131 I CA 0.991 62.425 61.300 0.224 0.000 1.357 131 I CB -0.476 37.604 38.000 0.133 0.000 1.051 131 I HN 0.079 nan 8.210 nan 0.000 0.409 132 V N 1.031 121.014 119.914 0.116 0.000 2.343 132 V HA -0.279 3.839 4.120 -0.004 0.000 0.247 132 V C 2.700 178.922 176.094 0.213 0.000 1.051 132 V CA 1.961 64.374 62.300 0.188 0.000 1.036 132 V CB -1.002 30.978 31.823 0.262 0.000 0.654 132 V HN 0.494 nan 8.190 nan 0.000 0.451 133 A N 0.007 122.982 122.820 0.259 0.000 1.902 133 A HA -0.102 4.215 4.320 -0.004 0.000 0.217 133 A C 2.433 179.992 177.584 -0.042 0.000 1.181 133 A CA 2.012 54.109 52.037 0.100 0.000 0.623 133 A CB -0.751 18.333 19.000 0.139 0.000 0.818 133 A HN 0.563 nan 8.150 nan 0.000 0.443 134 A N 0.130 122.961 122.820 0.018 0.000 1.902 134 A HA -0.250 4.068 4.320 -0.004 0.000 0.217 134 A C 2.009 179.489 177.584 -0.173 0.000 1.181 134 A CA 1.844 53.888 52.037 0.011 0.000 0.623 134 A CB -0.914 18.229 19.000 0.239 0.000 0.818 134 A HN 0.751 nan 8.150 nan 0.000 0.443 135 N N -0.619 117.828 118.700 -0.422 0.000 2.069 135 N HA -0.236 4.502 4.740 -0.004 0.000 0.191 135 N C 1.966 177.323 175.510 -0.256 0.000 1.031 135 N CA 1.636 54.214 53.050 -0.786 0.000 0.852 135 N CB -0.189 37.681 38.487 -1.030 0.000 1.018 135 N HN 0.571 nan 8.380 nan 0.000 0.423 136 K N 0.704 120.946 120.400 -0.264 0.000 2.026 136 K HA -0.137 4.181 4.320 -0.004 0.000 0.208 136 K C 2.118 178.520 176.600 -0.331 0.000 1.048 136 K CA 0.978 56.928 56.287 -0.561 0.000 0.929 136 K CB 0.064 32.031 32.500 -0.888 0.000 0.713 136 K HN 0.117 nan 8.250 nan 0.000 0.439 137 R N 0.718 121.064 120.500 -0.257 0.000 2.081 137 R HA -0.110 4.227 4.340 -0.004 0.000 0.235 137 R C 2.419 178.647 176.300 -0.121 0.000 1.131 137 R CA 1.229 57.217 56.100 -0.186 0.000 0.960 137 R CB -0.835 29.378 30.300 -0.145 0.000 0.856 137 R HN 0.317 nan 8.270 nan 0.000 0.436 138 L N 0.946 122.113 121.223 -0.093 0.000 2.083 138 L HA -0.139 4.198 4.340 -0.004 0.000 0.209 138 L C 2.416 179.268 176.870 -0.031 0.000 1.083 138 L CA 1.221 56.042 54.840 -0.033 0.000 0.752 138 L CB -0.358 41.709 42.059 0.014 0.000 0.899 138 L HN 0.052 nan 8.230 nan 0.000 0.433 139 K N 0.366 120.735 120.400 -0.052 0.000 2.280 139 K HA -0.145 4.173 4.320 -0.004 0.000 0.202 139 K C 1.438 178.012 176.600 -0.043 0.000 1.047 139 K CA 1.112 57.388 56.287 -0.018 0.000 0.942 139 K CB -0.034 32.487 32.500 0.036 0.000 0.739 139 K HN 0.491 nan 8.250 nan 0.000 0.457 140 E N -0.589 119.562 120.200 -0.081 0.000 2.474 140 E HA 0.067 4.415 4.350 -0.004 0.000 0.195 140 E C 0.568 177.129 176.600 -0.064 0.000 1.039 140 E CA 0.151 56.498 56.400 -0.088 0.000 0.881 140 E CB 0.476 30.096 29.700 -0.134 0.000 0.970 140 E HN 0.378 nan 8.360 nan 0.000 0.486 141 G N 2.083 110.856 108.800 -0.045 0.000 2.147 141 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.244 141 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.244 141 G C 0.051 174.929 174.900 -0.037 0.000 1.005 141 G CA 0.488 45.570 45.100 -0.030 0.000 0.713 141 G HN 0.158 nan 8.290 nan 0.000 0.515 142 K N -0.457 119.912 120.400 -0.052 0.000 2.280 142 K HA 0.606 4.924 4.320 -0.004 0.000 0.234 142 K C -0.196 176.378 176.600 -0.043 0.000 1.028 142 K CA -1.007 55.245 56.287 -0.058 0.000 0.882 142 K CB 1.177 33.623 32.500 -0.090 0.000 1.194 142 K HN 0.064 nan 8.250 nan 0.000 0.458 143 E N 1.663 121.837 120.200 -0.043 0.000 2.266 143 E HA 0.269 4.616 4.350 -0.004 0.000 0.277 143 E C -2.382 174.196 176.600 -0.036 0.000 1.018 143 E CA -2.110 54.276 56.400 -0.024 0.000 0.840 143 E CB 0.842 30.530 29.700 -0.019 0.000 1.082 143 E HN 0.254 nan 8.360 nan 0.000 0.395 144 P HA 0.099 nan 4.420 nan 0.000 0.269 144 P C -0.344 176.937 177.300 -0.032 0.000 1.215 144 P CA 0.285 63.383 63.100 -0.002 0.000 0.780 144 P CB 0.477 32.224 31.700 0.079 0.000 0.898 145 I N 4.025 124.551 120.570 -0.072 0.000 2.354 145 I HA 0.284 4.451 4.170 -0.004 0.000 0.292 145 I C -2.072 174.037 176.117 -0.013 0.000 0.989 145 I CA -2.610 58.633 61.300 -0.095 0.000 1.188 145 I CB 1.456 39.283 38.000 -0.289 0.000 1.342 145 I HN 0.154 nan 8.210 nan 0.000 0.457 146 P HA 0.110 nan 4.420 nan 0.000 0.265 146 P C -2.450 174.943 177.300 0.155 0.000 1.193 146 P CA -0.683 62.467 63.100 0.083 0.000 0.765 146 P CB -0.104 31.642 31.700 0.077 0.000 0.823 147 P HA 0.158 nan 4.420 nan 0.000 0.269 147 P C -0.421 176.973 177.300 0.156 0.000 1.215 147 P CA 0.159 63.364 63.100 0.175 0.000 0.780 147 P CB 0.645 32.418 31.700 0.122 0.000 0.898 148 R N 2.072 122.651 120.500 0.132 0.000 2.247 148 R HA 0.140 4.478 4.340 -0.004 0.000 0.329 148 R C 0.895 177.202 176.300 0.011 0.000 1.014 148 R CA -0.237 55.864 56.100 0.002 0.000 0.907 148 R CB 0.532 30.701 30.300 -0.218 0.000 1.146 148 R HN 0.528 nan 8.270 nan 0.000 0.499 149 E N 1.412 121.627 120.200 0.025 0.000 2.331 149 E HA -0.214 4.134 4.350 -0.004 0.000 0.199 149 E C 0.929 177.543 176.600 0.022 0.000 1.008 149 E CA 1.205 57.626 56.400 0.034 0.000 0.843 149 E CB 0.224 29.945 29.700 0.035 0.000 0.761 149 E HN 0.624 nan 8.360 nan 0.000 0.507 150 D N 0.359 120.756 120.400 -0.004 0.000 2.317 150 D HA -0.099 4.538 4.640 -0.004 0.000 0.211 150 D C 0.828 177.126 176.300 -0.004 0.000 0.966 150 D CA 0.348 54.343 54.000 -0.008 0.000 0.876 150 D CB 0.081 40.864 40.800 -0.029 0.000 0.927 150 D HN 0.150 nan 8.370 nan 0.000 0.519 151 L N 1.499 122.716 121.223 -0.010 0.000 2.399 151 L HA 0.180 4.518 4.340 -0.004 0.000 0.265 151 L C 1.127 178.036 176.870 0.064 0.000 1.089 151 L CA -0.842 54.003 54.840 0.009 0.000 0.802 151 L CB 1.560 43.606 42.059 -0.021 0.000 1.180 151 L HN 0.001 nan 8.230 nan 0.000 0.454 152 S N -1.167 114.585 115.700 0.088 0.000 2.608 152 S HA -0.028 4.440 4.470 -0.004 0.000 0.261 152 S C 0.990 175.702 174.600 0.185 0.000 1.314 152 S CA -0.149 58.136 58.200 0.142 0.000 0.992 152 S CB 0.630 63.918 63.200 0.147 0.000 0.935 152 S HN 0.712 nan 8.310 nan 0.000 0.564 153 H N 1.273 120.435 119.070 0.152 0.000 2.319 153 H HA -0.045 4.509 4.556 -0.004 0.000 0.299 153 H C 2.163 177.586 175.328 0.160 0.000 1.092 153 H CA 2.512 58.659 56.048 0.165 0.000 1.302 153 H CB -0.792 29.118 29.762 0.247 0.000 1.373 153 H HN 0.761 nan 8.280 nan 0.000 0.497 154 A N 0.504 123.452 122.820 0.214 0.000 1.898 154 A HA -0.015 4.303 4.320 -0.004 0.000 0.216 154 A C 2.588 180.271 177.584 0.165 0.000 1.181 154 A CA 1.610 53.747 52.037 0.168 0.000 0.620 154 A CB -1.261 17.843 19.000 0.174 0.000 0.819 154 A HN 0.595 nan 8.150 nan 0.000 0.442 155 A N 0.185 123.087 122.820 0.136 0.000 1.898 155 A HA -0.198 4.120 4.320 -0.004 0.000 0.216 155 A C 1.950 179.612 177.584 0.130 0.000 1.181 155 A CA 2.054 54.157 52.037 0.110 0.000 0.620 155 A CB -0.726 18.321 19.000 0.079 0.000 0.819 155 A HN 0.623 nan 8.150 nan 0.000 0.442 156 N N -1.270 117.508 118.700 0.131 0.000 2.244 156 N HA -0.137 4.601 4.740 -0.004 0.000 0.183 156 N C 1.366 177.003 175.510 0.211 0.000 1.016 156 N CA 1.425 54.581 53.050 0.177 0.000 0.866 156 N CB -0.365 38.198 38.487 0.127 0.000 0.980 156 N HN 0.358 nan 8.380 nan 0.000 0.430 157 F N 1.100 121.022 119.950 -0.046 0.000 2.102 157 F HA -0.018 4.506 4.527 -0.005 0.000 0.298 157 F C 1.694 177.517 175.800 0.038 0.000 1.105 157 F CA 1.233 59.197 58.000 -0.060 0.000 1.239 157 F CB -0.612 38.302 39.000 -0.144 0.000 0.991 157 F HN 0.066 nan 8.300 nan 0.000 0.474 158 L N -1.091 120.109 121.223 -0.039 0.000 2.046 158 L HA -0.244 4.093 4.340 -0.004 0.000 0.208 158 L C 2.477 179.278 176.870 -0.114 0.000 1.077 158 L CA 1.665 56.416 54.840 -0.148 0.000 0.747 158 L CB -1.163 40.876 42.059 -0.033 0.000 0.896 158 L HN 0.248 nan 8.230 nan 0.000 0.432 159 Y N 0.785 121.027 120.300 -0.096 0.000 2.128 159 Y HA -0.270 4.278 4.550 -0.003 0.000 0.284 159 Y C 2.529 178.372 175.900 -0.096 0.000 1.154 159 Y CA 1.645 59.695 58.100 -0.083 0.000 1.149 159 Y CB -0.263 38.176 38.460 -0.035 0.000 0.976 159 Y HN 0.038 nan 8.280 nan 0.000 0.505 160 M N -0.456 118.983 119.600 -0.268 0.000 2.296 160 M HA -0.098 4.380 4.480 -0.004 0.000 0.265 160 M C 2.338 178.448 176.300 -0.316 0.000 1.064 160 M CA 1.408 56.509 55.300 -0.331 0.000 1.109 160 M CB -0.335 32.231 32.600 -0.057 0.000 1.396 160 M HN 0.447 nan 8.290 nan 0.000 0.430 161 A N 0.446 123.063 122.820 -0.339 0.000 1.935 161 A HA -0.034 4.284 4.320 -0.004 0.000 0.214 161 A C 1.729 179.014 177.584 -0.498 0.000 1.178 161 A CA 1.152 52.917 52.037 -0.454 0.000 0.640 161 A CB -0.227 18.384 19.000 -0.648 0.000 0.825 161 A HN 0.437 nan 8.150 nan 0.000 0.447 162 N N -1.568 116.867 118.700 -0.442 0.000 2.250 162 N HA 0.166 4.904 4.740 -0.004 0.000 0.190 162 N C 1.113 176.450 175.510 -0.289 0.000 1.116 162 N CA 0.982 53.808 53.050 -0.374 0.000 0.881 162 N CB 0.762 39.044 38.487 -0.343 0.000 1.006 162 N HN 0.582 nan 8.380 nan 0.000 0.491 163 G N 0.817 109.411 108.800 -0.344 0.000 2.159 163 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.256 163 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.256 163 G C 0.007 174.828 174.900 -0.132 0.000 0.977 163 G CA 0.726 45.642 45.100 -0.306 0.000 0.652 163 G HN 0.449 nan 8.290 nan 0.000 0.531 164 V N -3.120 116.765 119.914 -0.047 0.000 2.888 164 V HA 0.808 4.925 4.120 -0.004 0.000 0.309 164 V C -0.082 176.123 176.094 0.185 0.000 1.114 164 V CA -0.898 61.457 62.300 0.092 0.000 0.940 164 V CB 1.975 33.798 31.823 -0.001 0.000 1.021 164 V HN 0.500 nan 8.190 nan 0.000 0.426 165 E N 5.468 125.781 120.200 0.189 0.000 2.366 165 E HA 0.348 4.696 4.350 -0.004 0.000 0.266 165 E C -2.078 174.550 176.600 0.047 0.000 1.015 165 E CA -1.348 55.112 56.400 0.100 0.000 0.906 165 E CB 1.034 30.725 29.700 -0.015 0.000 0.979 165 E HN 0.764 nan 8.360 nan 0.000 0.443 166 P HA 0.007 nan 4.420 nan 0.000 0.274 166 P C -0.635 176.685 177.300 0.034 0.000 1.246 166 P CA -0.484 62.620 63.100 0.006 0.000 0.795 166 P CB 1.045 32.749 31.700 0.006 0.000 1.006 167 S N 0.364 116.101 115.700 0.060 0.000 2.624 167 S HA 0.218 4.686 4.470 -0.004 0.000 0.263 167 S C -1.735 172.920 174.600 0.091 0.000 1.287 167 S CA -0.889 57.383 58.200 0.119 0.000 0.990 167 S CB -0.106 63.268 63.200 0.290 0.000 0.950 167 S HN 0.245 nan 8.310 nan 0.000 0.561 168 P HA -0.047 nan 4.420 nan 0.000 0.216 168 P C 1.017 178.356 177.300 0.065 0.000 1.150 168 P CA 1.152 64.286 63.100 0.057 0.000 0.837 168 P CB 0.005 31.729 31.700 0.039 0.000 0.786 169 E N -0.501 119.749 120.200 0.082 0.000 2.077 169 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 169 E C 2.148 178.797 176.600 0.083 0.000 0.989 169 E CA 1.235 57.683 56.400 0.079 0.000 0.800 169 E CB -0.709 29.043 29.700 0.087 0.000 0.746 169 E HN 0.382 nan 8.360 nan 0.000 0.452 170 Q N -0.153 119.705 119.800 0.098 0.000 2.079 170 Q HA -0.040 4.298 4.340 -0.004 0.000 0.200 170 Q C 2.231 178.264 176.000 0.055 0.000 0.974 170 Q CA 1.253 57.081 55.803 0.042 0.000 0.840 170 Q CB -0.169 28.543 28.738 -0.043 0.000 0.898 170 Q HN 0.297 nan 8.270 nan 0.000 0.430 171 A N 1.205 124.064 122.820 0.064 0.000 1.902 171 A HA -0.211 4.106 4.320 -0.004 0.000 0.217 171 A C 2.068 179.704 177.584 0.087 0.000 1.181 171 A CA 1.622 53.707 52.037 0.079 0.000 0.623 171 A CB -0.396 18.649 19.000 0.074 0.000 0.818 171 A HN 0.130 nan 8.150 nan 0.000 0.443 172 R N -0.551 119.992 120.500 0.073 0.000 2.096 172 R HA -0.074 4.263 4.340 -0.004 0.000 0.235 172 R C 1.870 178.210 176.300 0.068 0.000 1.127 172 R CA 1.511 57.652 56.100 0.069 0.000 0.968 172 R CB -0.753 29.577 30.300 0.050 0.000 0.861 172 R HN 0.437 nan 8.270 nan 0.000 0.440 173 L N -0.210 121.049 121.223 0.060 0.000 2.017 173 L HA -0.044 4.293 4.340 -0.004 0.000 0.208 173 L C 2.105 179.027 176.870 0.086 0.000 1.073 173 L CA 2.070 56.942 54.840 0.053 0.000 0.745 173 L CB -0.637 41.444 42.059 0.037 0.000 0.894 173 L HN 0.341 nan 8.230 nan 0.000 0.432 174 M N -0.415 119.253 119.600 0.114 0.000 2.175 174 M HA -0.155 4.323 4.480 -0.004 0.000 0.264 174 M C 1.870 178.253 176.300 0.138 0.000 1.063 174 M CA 1.973 57.368 55.300 0.158 0.000 1.119 174 M CB -0.732 31.974 32.600 0.178 0.000 1.377 174 M HN 0.418 nan 8.290 nan 0.000 0.415 175 D N -0.229 120.250 120.400 0.130 0.000 2.104 175 D HA -0.119 4.519 4.640 -0.004 0.000 0.194 175 D C 1.873 178.263 176.300 0.150 0.000 0.994 175 D CA 1.938 56.028 54.000 0.149 0.000 0.830 175 D CB -0.161 40.731 40.800 0.153 0.000 0.959 175 D HN 0.460 nan 8.370 nan 0.000 0.452 176 A N 0.407 123.296 122.820 0.115 0.000 1.902 176 A HA 0.035 4.353 4.320 -0.004 0.000 0.217 176 A C 2.378 180.032 177.584 0.116 0.000 1.181 176 A CA 2.216 54.310 52.037 0.095 0.000 0.623 176 A CB -1.097 17.933 19.000 0.050 0.000 0.818 176 A HN 0.323 nan 8.150 nan 0.000 0.443 177 A N -0.157 122.746 122.820 0.138 0.000 1.908 177 A HA -0.079 4.238 4.320 -0.004 0.000 0.218 177 A C 2.179 179.924 177.584 0.267 0.000 1.181 177 A CA 1.577 53.747 52.037 0.222 0.000 0.627 177 A CB -0.615 18.538 19.000 0.256 0.000 0.818 177 A HN 0.487 nan 8.150 nan 0.000 0.445 178 L N -0.738 120.565 121.223 0.132 0.000 2.027 178 L HA -0.165 4.173 4.340 -0.004 0.000 0.206 178 L C 2.514 179.529 176.870 0.242 0.000 1.074 178 L CA 1.258 56.106 54.840 0.013 0.000 0.745 178 L CB -0.581 41.258 42.059 -0.366 0.000 0.898 178 L HN 0.367 nan 8.230 nan 0.000 0.433 179 I N -0.055 120.702 120.570 0.312 0.000 2.163 179 I HA -0.332 3.836 4.170 -0.004 0.000 0.243 179 I C 2.431 178.698 176.117 0.250 0.000 1.085 179 I CA 1.454 62.956 61.300 0.338 0.000 1.347 179 I CB -0.266 37.869 38.000 0.224 0.000 1.044 179 I HN 0.228 nan 8.210 nan 0.000 0.408 180 L N -0.392 120.901 121.223 0.116 0.000 2.191 180 L HA -0.220 4.118 4.340 -0.004 0.000 0.212 180 L C 1.680 178.441 176.870 -0.181 0.000 1.103 180 L CA 1.358 56.162 54.840 -0.060 0.000 0.769 180 L CB -0.611 41.356 42.059 -0.152 0.000 0.908 180 L HN 0.372 nan 8.230 nan 0.000 0.438 181 H N -1.948 117.111 119.070 -0.019 0.000 2.672 181 H HA 0.275 4.829 4.556 -0.003 0.000 0.277 181 H C 1.892 177.090 175.328 -0.216 0.000 1.074 181 H CA 0.409 56.312 56.048 -0.241 0.000 1.173 181 H CB 0.380 29.817 29.762 -0.542 0.000 1.558 181 H HN 0.161 nan 8.280 nan 0.000 0.539 182 A N 0.332 123.221 122.820 0.116 0.000 1.972 182 A HA -0.068 4.250 4.320 -0.004 0.000 0.219 182 A C 0.825 178.338 177.584 -0.119 0.000 1.169 182 A CA 1.508 53.578 52.037 0.056 0.000 0.635 182 A CB 0.099 19.215 19.000 0.193 0.000 0.810 182 A HN 0.388 nan 8.150 nan 0.000 0.446 183 E N -2.259 117.882 120.200 -0.098 0.000 2.352 183 E HA 0.436 4.784 4.350 -0.004 0.000 0.280 183 E C -1.022 175.700 176.600 0.203 0.000 0.930 183 E CA -0.591 55.723 56.400 -0.142 0.000 0.765 183 E CB 0.707 30.015 29.700 -0.653 0.000 1.219 183 E HN 0.242 nan 8.360 nan 0.000 0.434 184 H N 3.249 122.386 119.070 0.111 0.000 3.229 184 H HA 0.332 4.886 4.556 -0.004 0.000 0.211 184 H C 0.313 175.737 175.328 0.161 0.000 1.364 184 H CA 0.311 56.480 56.048 0.201 0.000 1.270 184 H CB 0.243 30.165 29.762 0.267 0.000 2.309 184 H HN 0.923 nan 8.280 nan 0.000 0.520 185 G N 0.801 109.630 108.800 0.049 0.000 2.564 185 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.273 185 G HA3 -0.347 3.611 3.960 -0.004 0.000 0.273 185 G C -0.175 174.570 174.900 -0.260 0.000 1.242 185 G CA 0.217 45.300 45.100 -0.027 0.000 0.951 185 G HN 0.300 nan 8.290 nan 0.000 0.564 186 F N 2.982 122.945 119.950 0.021 0.000 2.660 186 F HA 0.310 4.835 4.527 -0.004 0.000 0.342 186 F C 1.321 177.155 175.800 0.056 0.000 1.195 186 F CA -0.040 57.986 58.000 0.042 0.000 1.300 186 F CB -0.598 38.484 39.000 0.138 0.000 1.616 186 F HN 0.625 nan 8.300 nan 0.000 0.592 187 N N 0.088 118.865 118.700 0.128 0.000 2.327 187 N HA 0.310 5.048 4.740 -0.004 0.000 0.257 187 N C 1.360 176.861 175.510 -0.015 0.000 1.281 187 N CA 0.064 53.144 53.050 0.050 0.000 0.942 187 N CB 0.420 38.977 38.487 0.117 0.000 1.199 187 N HN 0.137 nan 8.380 nan 0.000 0.532 188 A N -0.022 122.633 122.820 -0.275 0.000 1.892 188 A HA -0.248 4.070 4.320 -0.004 0.000 0.218 188 A C 2.200 179.808 177.584 0.040 0.000 1.188 188 A CA 2.503 54.466 52.037 -0.124 0.000 0.631 188 A CB -1.678 17.197 19.000 -0.209 0.000 0.822 188 A HN 0.827 nan 8.150 nan 0.000 0.447 189 S N -1.586 114.188 115.700 0.123 0.000 2.387 189 S HA -0.115 4.353 4.470 -0.004 0.000 0.226 189 S C 1.843 176.489 174.600 0.078 0.000 1.026 189 S CA 1.763 60.111 58.200 0.248 0.000 0.972 189 S CB -1.040 62.559 63.200 0.666 0.000 0.814 189 S HN 0.470 nan 8.310 nan 0.000 0.477 190 T N 1.529 116.229 114.554 0.244 0.000 2.777 190 T HA 0.081 4.428 4.350 -0.004 0.000 0.266 190 T C 1.237 175.955 174.700 0.029 0.000 1.040 190 T CA 1.283 63.434 62.100 0.086 0.000 1.141 190 T CB -0.515 68.288 68.868 -0.109 0.000 0.868 190 T HN 0.513 nan 8.240 nan 0.000 0.444 191 F N 1.673 121.628 119.950 0.010 0.000 2.146 191 F HA -0.143 4.382 4.527 -0.003 0.000 0.298 191 F C 2.424 178.188 175.800 -0.061 0.000 1.096 191 F CA 1.146 59.178 58.000 0.052 0.000 1.275 191 F CB -0.364 38.661 39.000 0.043 0.000 1.008 191 F HN 0.048 nan 8.300 nan 0.000 0.480 192 T N 0.558 114.996 114.554 -0.192 0.000 2.788 192 T HA -0.164 4.184 4.350 -0.004 0.000 0.268 192 T C 2.175 176.684 174.700 -0.317 0.000 1.044 192 T CA 1.184 63.105 62.100 -0.298 0.000 1.139 192 T CB -0.687 68.096 68.868 -0.142 0.000 0.867 192 T HN 0.393 nan 8.240 nan 0.000 0.454 193 A N 1.672 124.315 122.820 -0.296 0.000 1.883 193 A HA -0.068 4.250 4.320 -0.004 0.000 0.217 193 A C 2.205 179.684 177.584 -0.174 0.000 1.186 193 A CA 1.190 53.063 52.037 -0.272 0.000 0.624 193 A CB -0.616 18.171 19.000 -0.355 0.000 0.822 193 A HN 0.388 nan 8.150 nan 0.000 0.444 194 I N -0.112 120.331 120.570 -0.211 0.000 2.252 194 I HA -0.191 3.977 4.170 -0.004 0.000 0.245 194 I C 2.943 178.861 176.117 -0.333 0.000 1.102 194 I CA 1.299 62.463 61.300 -0.226 0.000 1.385 194 I CB -1.672 36.189 38.000 -0.230 0.000 1.064 194 I HN 0.361 nan 8.210 nan 0.000 0.414 195 A N 1.019 123.507 122.820 -0.554 0.000 1.908 195 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 195 A C 2.578 180.008 177.584 -0.257 0.000 1.181 195 A CA 2.198 53.922 52.037 -0.520 0.000 0.627 195 A CB -0.783 17.790 19.000 -0.711 0.000 0.818 195 A HN 0.413 nan 8.150 nan 0.000 0.445 196 A N -1.410 121.294 122.820 -0.193 0.000 1.873 196 A HA -0.035 4.283 4.320 -0.004 0.000 0.215 196 A C 2.090 179.666 177.584 -0.013 0.000 1.186 196 A CA 1.444 53.427 52.037 -0.090 0.000 0.616 196 A CB -0.755 18.203 19.000 -0.071 0.000 0.823 196 A HN 0.711 nan 8.150 nan 0.000 0.442 197 F N 1.886 121.767 119.950 -0.116 0.000 2.333 197 F HA -0.167 4.358 4.527 -0.004 0.000 0.300 197 F C 2.483 178.287 175.800 0.006 0.000 1.083 197 F CA 1.562 59.537 58.000 -0.042 0.000 1.395 197 F CB 0.009 38.996 39.000 -0.022 0.000 1.056 197 F HN 0.327 nan 8.300 nan 0.000 0.529 198 S N -1.046 114.587 115.700 -0.112 0.000 2.500 198 S HA -0.183 4.285 4.470 -0.004 0.000 0.239 198 S C 1.628 176.139 174.600 -0.149 0.000 0.989 198 S CA 1.226 59.369 58.200 -0.095 0.000 0.951 198 S CB -1.314 61.875 63.200 -0.018 0.000 0.759 198 S HN 0.528 nan 8.310 nan 0.000 0.523 199 T N -1.451 113.001 114.554 -0.171 0.000 3.122 199 T HA 0.350 4.698 4.350 -0.004 0.000 0.250 199 T C 0.225 174.817 174.700 -0.180 0.000 1.067 199 T CA 0.098 62.118 62.100 -0.133 0.000 0.966 199 T CB -0.603 68.214 68.868 -0.085 0.000 1.002 199 T HN 0.509 nan 8.240 nan 0.000 0.542 200 E N 0.465 120.455 120.200 -0.349 0.000 2.694 200 E HA -0.169 4.179 4.350 -0.004 0.000 0.272 200 E C 0.103 176.600 176.600 -0.172 0.000 1.040 200 E CA 0.582 56.744 56.400 -0.397 0.000 0.809 200 E CB -2.041 27.515 29.700 -0.240 0.000 1.389 200 E HN 0.623 nan 8.360 nan 0.000 0.413 201 T N 0.747 115.238 114.554 -0.105 0.000 2.726 201 T HA 0.073 4.421 4.350 -0.004 0.000 0.294 201 T C 0.354 175.132 174.700 0.130 0.000 1.013 201 T CA -0.076 62.037 62.100 0.021 0.000 0.996 201 T CB 0.654 69.542 68.868 0.033 0.000 1.016 201 T HN 0.304 nan 8.240 nan 0.000 0.529 202 D N 1.902 122.386 120.400 0.141 0.000 2.371 202 D HA -0.009 4.628 4.640 -0.004 0.000 0.242 202 D C 1.435 177.830 176.300 0.159 0.000 1.218 202 D CA -0.619 53.486 54.000 0.175 0.000 0.945 202 D CB 0.733 41.653 40.800 0.199 0.000 1.137 202 D HN 0.378 nan 8.370 nan 0.000 0.464 203 L N 1.020 122.265 121.223 0.035 0.000 2.046 203 L HA -0.202 4.136 4.340 -0.004 0.000 0.208 203 L C 2.188 178.975 176.870 -0.137 0.000 1.077 203 L CA 1.492 56.256 54.840 -0.126 0.000 0.747 203 L CB -0.932 40.939 42.059 -0.312 0.000 0.896 203 L HN 0.484 nan 8.230 nan 0.000 0.432 204 Y N -1.047 119.319 120.300 0.110 0.000 2.181 204 Y HA -0.196 4.353 4.550 -0.001 0.000 0.288 204 Y C 2.741 178.701 175.900 0.099 0.000 1.146 204 Y CA 1.439 59.618 58.100 0.132 0.000 1.164 204 Y CB -0.946 37.587 38.460 0.122 0.000 0.982 204 Y HN 0.154 nan 8.280 nan 0.000 0.515 205 S N -0.026 115.803 115.700 0.215 0.000 2.356 205 S HA -0.240 4.228 4.470 -0.004 0.000 0.223 205 S C 2.367 177.006 174.600 0.065 0.000 1.032 205 S CA 1.120 59.395 58.200 0.125 0.000 1.005 205 S CB -0.694 62.568 63.200 0.103 0.000 0.867 205 S HN 0.537 nan 8.310 nan 0.000 0.449 206 A N 1.589 124.445 122.820 0.060 0.000 1.902 206 A HA -0.052 4.266 4.320 -0.004 0.000 0.217 206 A C 1.969 179.494 177.584 -0.099 0.000 1.181 206 A CA 1.161 53.195 52.037 -0.005 0.000 0.623 206 A CB -0.554 18.468 19.000 0.037 0.000 0.818 206 A HN 0.415 nan 8.150 nan 0.000 0.443 207 I N 0.087 120.630 120.570 -0.045 0.000 2.353 207 I HA -0.131 4.037 4.170 -0.004 0.000 0.248 207 I C 2.391 178.496 176.117 -0.019 0.000 1.119 207 I CA 1.725 62.992 61.300 -0.055 0.000 1.417 207 I CB -1.917 36.168 38.000 0.143 0.000 1.078 207 I HN 0.229 nan 8.210 nan 0.000 0.421 208 T N 1.409 116.003 114.554 0.067 0.000 2.788 208 T HA -0.094 4.253 4.350 -0.004 0.000 0.268 208 T C 2.061 176.744 174.700 -0.028 0.000 1.044 208 T CA 1.461 63.602 62.100 0.067 0.000 1.139 208 T CB -0.194 68.730 68.868 0.093 0.000 0.867 208 T HN 0.434 nan 8.240 nan 0.000 0.454 209 A N 1.358 124.133 122.820 -0.075 0.000 1.930 209 A HA 0.195 4.513 4.320 -0.004 0.000 0.217 209 A C 2.629 180.094 177.584 -0.199 0.000 1.175 209 A CA 1.719 53.687 52.037 -0.114 0.000 0.627 209 A CB -1.014 17.916 19.000 -0.116 0.000 0.815 209 A HN 0.499 nan 8.150 nan 0.000 0.443 210 A N -0.533 122.058 122.820 -0.381 0.000 1.902 210 A HA -0.004 4.313 4.320 -0.004 0.000 0.217 210 A C 2.220 179.541 177.584 -0.437 0.000 1.181 210 A CA 1.768 53.381 52.037 -0.706 0.000 0.623 210 A CB -0.930 17.034 19.000 -1.726 0.000 0.818 210 A HN 0.378 nan 8.150 nan 0.000 0.443 211 V N -0.086 119.687 119.914 -0.235 0.000 2.343 211 V HA -0.256 3.862 4.120 -0.004 0.000 0.247 211 V C 3.060 179.181 176.094 0.044 0.000 1.051 211 V CA 1.901 64.259 62.300 0.097 0.000 1.036 211 V CB -1.234 30.697 31.823 0.180 0.000 0.654 211 V HN 0.623 nan 8.190 nan 0.000 0.451 212 A N -0.476 122.333 122.820 -0.018 0.000 1.908 212 A HA -0.269 4.049 4.320 -0.004 0.000 0.218 212 A C 2.585 180.162 177.584 -0.010 0.000 1.181 212 A CA 2.458 54.479 52.037 -0.027 0.000 0.627 212 A CB -0.830 18.146 19.000 -0.040 0.000 0.818 212 A HN 0.525 nan 8.150 nan 0.000 0.445 213 S N -0.790 114.911 115.700 0.000 0.000 2.355 213 S HA -0.138 4.330 4.470 -0.004 0.000 0.222 213 S C 1.946 176.635 174.600 0.147 0.000 1.031 213 S CA 1.491 59.728 58.200 0.062 0.000 0.993 213 S CB -0.465 62.770 63.200 0.058 0.000 0.859 213 S HN 0.493 nan 8.310 nan 0.000 0.453 214 L N 2.227 123.561 121.223 0.184 0.000 2.127 214 L HA 0.036 4.374 4.340 -0.004 0.000 0.211 214 L C 2.297 179.162 176.870 -0.008 0.000 1.089 214 L CA 2.038 56.952 54.840 0.123 0.000 0.757 214 L CB -0.785 41.420 42.059 0.242 0.000 0.899 214 L HN 0.364 nan 8.230 nan 0.000 0.434 215 K N -0.237 120.167 120.400 0.007 0.000 2.209 215 K HA -0.049 4.268 4.320 -0.004 0.000 0.204 215 K C 0.976 177.544 176.600 -0.053 0.000 1.048 215 K CA 0.668 56.918 56.287 -0.062 0.000 0.940 215 K CB -0.497 31.915 32.500 -0.147 0.000 0.729 215 K HN 0.460 nan 8.250 nan 0.000 0.451 216 G N 1.786 110.580 108.800 -0.010 0.000 2.432 216 G HA2 0.010 3.968 3.960 -0.004 0.000 0.239 216 G HA3 0.010 3.968 3.960 -0.004 0.000 0.239 216 G C -1.578 173.335 174.900 0.023 0.000 1.291 216 G CA -1.029 44.077 45.100 0.011 0.000 0.863 216 G HN 0.177 nan 8.290 nan 0.000 0.560 217 P HA -0.092 nan 4.420 nan 0.000 0.222 217 P C 1.306 178.634 177.300 0.047 0.000 1.147 217 P CA 0.718 63.839 63.100 0.034 0.000 0.790 217 P CB 0.298 32.019 31.700 0.035 0.000 0.780 218 R N -1.388 119.150 120.500 0.064 0.000 2.316 218 R HA -0.003 4.334 4.340 -0.004 0.000 0.202 218 R C 0.474 176.863 176.300 0.147 0.000 1.029 218 R CA 0.392 56.542 56.100 0.083 0.000 1.018 218 R CB -0.500 29.841 30.300 0.069 0.000 0.888 218 R HN 0.380 nan 8.270 nan 0.000 0.471 219 H N -1.590 117.481 119.070 0.002 0.000 2.966 219 H HA 0.311 4.865 4.556 -0.004 0.000 0.347 219 H C 0.275 175.526 175.328 -0.128 0.000 1.048 219 H CA -0.042 55.997 56.048 -0.014 0.000 1.295 219 H CB 1.573 31.349 29.762 0.025 0.000 1.744 219 H HN 0.130 nan 8.280 nan 0.000 0.513 220 G N 2.723 111.211 108.800 -0.520 0.000 2.143 220 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.248 220 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.248 220 G C 0.714 175.388 174.900 -0.377 0.000 0.991 220 G CA 0.466 45.001 45.100 -0.942 0.000 0.689 220 G HN 1.316 nan 8.290 nan 0.000 0.522 221 G N -1.142 107.597 108.800 -0.101 0.000 4.110 221 G HA2 0.637 4.595 3.960 -0.004 0.000 0.292 221 G HA3 0.637 4.595 3.960 -0.004 0.000 0.292 221 G C 1.280 176.244 174.900 0.107 0.000 1.020 221 G CA 1.660 46.779 45.100 0.032 0.000 0.808 221 G HN 1.260 nan 8.290 nan 0.000 0.474 222 A N 2.284 125.181 122.820 0.128 0.000 1.908 222 A HA -0.167 4.151 4.320 -0.004 0.000 0.218 222 A C 2.205 179.887 177.584 0.163 0.000 1.181 222 A CA 2.124 54.250 52.037 0.149 0.000 0.627 222 A CB -0.386 18.724 19.000 0.184 0.000 0.818 222 A HN 0.486 nan 8.150 nan 0.000 0.445 223 N N 0.264 119.082 118.700 0.196 0.000 2.520 223 N HA -0.112 4.626 4.740 -0.004 0.000 0.185 223 N C 1.118 176.790 175.510 0.271 0.000 1.068 223 N CA 1.385 54.539 53.050 0.174 0.000 0.911 223 N CB -0.597 37.932 38.487 0.070 0.000 0.961 223 N HN 0.694 nan 8.380 nan 0.000 0.446 224 E N 0.391 120.763 120.200 0.287 0.000 2.072 224 E HA -0.031 4.317 4.350 -0.004 0.000 0.191 224 E C 1.887 178.562 176.600 0.126 0.000 0.985 224 E CA 1.200 57.735 56.400 0.225 0.000 0.801 224 E CB -0.166 29.608 29.700 0.123 0.000 0.750 224 E HN 0.551 nan 8.360 nan 0.000 0.452 225 A N 0.913 123.797 122.820 0.106 0.000 1.933 225 A HA -0.134 4.184 4.320 -0.004 0.000 0.218 225 A C 2.450 180.073 177.584 0.064 0.000 1.175 225 A CA 1.048 53.131 52.037 0.077 0.000 0.628 225 A CB -0.487 18.561 19.000 0.081 0.000 0.814 225 A HN 0.107 nan 8.150 nan 0.000 0.444 226 V N -0.756 119.198 119.914 0.066 0.000 2.358 226 V HA -0.244 3.874 4.120 -0.004 0.000 0.246 226 V C 2.527 178.600 176.094 -0.034 0.000 1.047 226 V CA 2.179 64.479 62.300 0.001 0.000 1.035 226 V CB -0.612 31.179 31.823 -0.054 0.000 0.658 226 V HN 0.642 nan 8.190 nan 0.000 0.452 227 M N 0.176 119.805 119.600 0.047 0.000 2.175 227 M HA -0.081 4.397 4.480 -0.004 0.000 0.264 227 M C 2.157 178.450 176.300 -0.012 0.000 1.063 227 M CA 1.683 57.015 55.300 0.053 0.000 1.119 227 M CB -0.699 32.029 32.600 0.213 0.000 1.377 227 M HN 0.129 nan 8.290 nan 0.000 0.415 228 R N -0.797 119.701 120.500 -0.004 0.000 2.096 228 R HA -0.146 4.191 4.340 -0.004 0.000 0.235 228 R C 2.353 178.615 176.300 -0.063 0.000 1.127 228 R CA 1.868 57.953 56.100 -0.025 0.000 0.968 228 R CB -0.634 29.667 30.300 0.001 0.000 0.861 228 R HN 0.527 nan 8.270 nan 0.000 0.440 229 M N 0.718 120.273 119.600 -0.076 0.000 2.117 229 M HA -0.157 4.321 4.480 -0.004 0.000 0.262 229 M C 1.977 178.066 176.300 -0.352 0.000 1.065 229 M CA 1.754 56.947 55.300 -0.178 0.000 1.114 229 M CB -0.018 32.514 32.600 -0.114 0.000 1.361 229 M HN 0.086 nan 8.290 nan 0.000 0.408 230 I N 0.364 120.780 120.570 -0.256 0.000 2.226 230 I HA -0.328 3.839 4.170 -0.004 0.000 0.245 230 I C 2.374 178.362 176.117 -0.215 0.000 1.100 230 I CA 1.507 62.653 61.300 -0.257 0.000 1.374 230 I CB -0.534 37.363 38.000 -0.172 0.000 1.057 230 I HN 0.476 nan 8.210 nan 0.000 0.413 231 Q N 0.254 119.964 119.800 -0.150 0.000 2.119 231 Q HA -0.250 4.087 4.340 -0.004 0.000 0.201 231 Q C 2.097 178.018 176.000 -0.132 0.000 0.972 231 Q CA 1.437 57.174 55.803 -0.111 0.000 0.847 231 Q CB -0.194 28.501 28.738 -0.072 0.000 0.903 231 Q HN 0.526 nan 8.270 nan 0.000 0.433 232 E N 1.157 121.255 120.200 -0.170 0.000 2.077 232 E HA -0.188 4.159 4.350 -0.004 0.000 0.193 232 E C 1.912 178.359 176.600 -0.255 0.000 0.989 232 E CA 0.812 57.118 56.400 -0.157 0.000 0.800 232 E CB -0.015 29.616 29.700 -0.116 0.000 0.746 232 E HN 0.345 nan 8.360 nan 0.000 0.452 233 I N -0.108 120.174 120.570 -0.480 0.000 2.286 233 I HA -0.177 3.990 4.170 -0.004 0.000 0.248 233 I C 2.162 178.152 176.117 -0.213 0.000 1.115 233 I CA 1.120 62.119 61.300 -0.502 0.000 1.392 233 I CB -0.460 37.177 38.000 -0.605 0.000 1.065 233 I HN 0.529 nan 8.210 nan 0.000 0.418 234 G N 0.738 109.436 108.800 -0.169 0.000 4.148 234 G HA2 -0.339 3.619 3.960 -0.004 0.000 0.221 234 G HA3 -0.339 3.619 3.960 -0.004 0.000 0.221 234 G C 0.630 175.490 174.900 -0.066 0.000 1.373 234 G CA 0.644 45.689 45.100 -0.091 0.000 0.940 234 G HN 0.548 nan 8.290 nan 0.000 0.610 235 T N -2.183 112.337 114.554 -0.056 0.000 2.906 235 T HA 0.706 5.053 4.350 -0.004 0.000 0.295 235 T C -1.929 172.756 174.700 -0.024 0.000 1.075 235 T CA -0.778 61.304 62.100 -0.029 0.000 1.005 235 T CB 2.991 71.853 68.868 -0.009 0.000 1.136 235 T HN 0.037 nan 8.240 nan 0.000 0.498 236 P HA -0.008 nan 4.420 nan 0.000 0.218 236 P C 1.025 178.337 177.300 0.020 0.000 1.149 236 P CA 0.916 64.020 63.100 0.007 0.000 0.817 236 P CB 0.061 31.775 31.700 0.023 0.000 0.785 237 E N -0.864 119.349 120.200 0.021 0.000 2.265 237 E HA -0.133 4.215 4.350 -0.004 0.000 0.196 237 E C 2.240 178.865 176.600 0.041 0.000 0.996 237 E CA 1.472 57.889 56.400 0.029 0.000 0.832 237 E CB -0.774 28.940 29.700 0.024 0.000 0.756 237 E HN 0.194 nan 8.360 nan 0.000 0.491 238 R N 0.192 120.717 120.500 0.041 0.000 2.334 238 R HA 0.513 4.851 4.340 -0.004 0.000 0.212 238 R C 2.015 178.385 176.300 0.116 0.000 0.897 238 R CA 0.832 56.976 56.100 0.073 0.000 1.056 238 R CB -0.670 29.667 30.300 0.063 0.000 1.046 238 R HN 0.223 nan 8.270 nan 0.000 0.513 239 A N 1.300 124.165 122.820 0.075 0.000 1.865 239 A HA -0.186 4.132 4.320 -0.004 0.000 0.217 239 A C 2.275 179.976 177.584 0.194 0.000 1.191 239 A CA 1.730 53.828 52.037 0.102 0.000 0.623 239 A CB -0.533 18.488 19.000 0.035 0.000 0.826 239 A HN 0.540 nan 8.150 nan 0.000 0.444 240 R N -0.943 119.636 120.500 0.132 0.000 2.083 240 R HA -0.197 4.141 4.340 -0.004 0.000 0.237 240 R C 2.150 178.527 176.300 0.128 0.000 1.137 240 R CA 1.854 58.027 56.100 0.121 0.000 0.951 240 R CB -0.216 30.132 30.300 0.079 0.000 0.851 240 R HN 0.456 nan 8.270 nan 0.000 0.434 241 E N -0.366 119.910 120.200 0.126 0.000 2.106 241 E HA -0.189 4.159 4.350 -0.004 0.000 0.192 241 E C 1.372 178.049 176.600 0.128 0.000 0.984 241 E CA 1.124 57.586 56.400 0.102 0.000 0.806 241 E CB -0.422 29.331 29.700 0.088 0.000 0.750 241 E HN 0.453 nan 8.360 nan 0.000 0.458 242 W N 0.169 121.476 121.300 0.012 0.000 2.335 242 W HA -0.217 4.441 4.660 -0.003 0.000 0.311 242 W C 1.925 178.452 176.519 0.014 0.000 1.213 242 W CA 1.887 59.239 57.345 0.012 0.000 1.274 242 W CB -0.344 29.124 29.460 0.013 0.000 1.148 242 W HN -0.091 nan 8.180 nan 0.000 0.498 243 V N 1.373 121.438 119.914 0.251 0.000 2.287 243 V HA -0.335 3.783 4.120 -0.004 0.000 0.248 243 V C 2.455 178.492 176.094 -0.096 0.000 1.053 243 V CA 2.390 64.735 62.300 0.075 0.000 1.027 243 V CB -0.990 30.947 31.823 0.190 0.000 0.646 243 V HN 0.179 nan 8.190 nan 0.000 0.447 244 R N -0.090 120.387 120.500 -0.039 0.000 2.091 244 R HA -0.200 4.138 4.340 -0.004 0.000 0.238 244 R C 2.329 178.558 176.300 -0.118 0.000 1.136 244 R CA 1.924 57.989 56.100 -0.057 0.000 0.959 244 R CB -0.359 29.929 30.300 -0.020 0.000 0.856 244 R HN 0.645 nan 8.270 nan 0.000 0.437 245 E N 0.355 120.455 120.200 -0.166 0.000 2.077 245 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 245 E C 1.962 178.393 176.600 -0.281 0.000 0.989 245 E CA 0.843 57.121 56.400 -0.203 0.000 0.800 245 E CB 0.083 29.653 29.700 -0.217 0.000 0.746 245 E HN 0.150 nan 8.360 nan 0.000 0.452 246 K N 0.805 120.932 120.400 -0.455 0.000 2.026 246 K HA -0.105 4.213 4.320 -0.004 0.000 0.208 246 K C 2.270 178.720 176.600 -0.250 0.000 1.048 246 K CA 0.907 56.916 56.287 -0.465 0.000 0.929 246 K CB -0.447 31.599 32.500 -0.757 0.000 0.713 246 K HN 0.205 nan 8.250 nan 0.000 0.439 247 L N 0.542 121.650 121.223 -0.192 0.000 2.093 247 L HA -0.129 4.209 4.340 -0.004 0.000 0.208 247 L C 2.558 179.372 176.870 -0.093 0.000 1.085 247 L CA 1.080 55.852 54.840 -0.113 0.000 0.755 247 L CB -0.619 41.394 42.059 -0.078 0.000 0.904 247 L HN 0.101 nan 8.230 nan 0.000 0.435 248 A N 0.185 122.945 122.820 -0.100 0.000 1.972 248 A HA -0.180 4.137 4.320 -0.004 0.000 0.219 248 A C 2.127 179.666 177.584 -0.075 0.000 1.169 248 A CA 1.420 53.412 52.037 -0.076 0.000 0.635 248 A CB -0.264 18.692 19.000 -0.073 0.000 0.810 248 A HN 0.344 nan 8.150 nan 0.000 0.446 249 K N -0.959 119.383 120.400 -0.097 0.000 2.458 249 K HA 0.250 4.568 4.320 -0.004 0.000 0.194 249 K C 0.744 177.300 176.600 -0.073 0.000 1.024 249 K CA 0.605 56.842 56.287 -0.084 0.000 1.108 249 K CB -0.061 32.378 32.500 -0.101 0.000 0.846 249 K HN 0.434 nan 8.250 nan 0.000 0.518 250 K N 1.349 121.705 120.400 -0.073 0.000 3.069 250 K HA -0.235 4.083 4.320 -0.004 0.000 0.267 250 K C -0.490 176.075 176.600 -0.058 0.000 1.082 250 K CA 1.810 58.062 56.287 -0.058 0.000 0.782 250 K CB -2.895 29.580 32.500 -0.043 0.000 1.230 250 K HN 0.558 nan 8.250 nan 0.000 0.488 251 E N -0.261 119.891 120.200 -0.081 0.000 2.231 251 E HA 0.592 4.940 4.350 -0.004 0.000 0.277 251 E C 0.940 177.505 176.600 -0.057 0.000 0.999 251 E CA -0.335 56.022 56.400 -0.070 0.000 0.827 251 E CB 1.066 30.707 29.700 -0.098 0.000 1.101 251 E HN 0.695 nan 8.360 nan 0.000 0.393 252 R N 2.464 122.953 120.500 -0.019 0.000 2.590 252 R HA 0.126 4.464 4.340 -0.004 0.000 0.274 252 R C 0.049 176.379 176.300 0.050 0.000 1.061 252 R CA 0.019 56.124 56.100 0.008 0.000 1.081 252 R CB -0.154 30.158 30.300 0.021 0.000 0.984 252 R HN 0.387 nan 8.270 nan 0.000 0.448 253 I N 4.066 124.679 120.570 0.072 0.000 2.321 253 I HA 0.248 4.416 4.170 -0.004 0.000 0.291 253 I C 0.303 176.522 176.117 0.170 0.000 0.998 253 I CA -1.297 60.102 61.300 0.165 0.000 1.227 253 I CB 1.256 39.348 38.000 0.153 0.000 1.368 253 I HN 0.650 nan 8.210 nan 0.000 0.466 254 M N 4.393 124.119 119.600 0.210 0.000 2.251 254 M HA 0.118 4.596 4.480 -0.004 0.000 0.343 254 M C 1.364 177.807 176.300 0.238 0.000 1.245 254 M CA 0.670 56.076 55.300 0.177 0.000 1.061 254 M CB -0.500 32.188 32.600 0.146 0.000 1.723 254 M HN 0.931 nan 8.290 nan 0.000 0.449 255 G N 2.840 111.761 108.800 0.202 0.000 2.176 255 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.253 255 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.253 255 G C 0.121 175.089 174.900 0.113 0.000 0.979 255 G CA -0.270 44.988 45.100 0.264 0.000 0.641 255 G HN 0.529 nan 8.290 nan 0.000 0.530 256 M N 1.142 120.769 119.600 0.045 0.000 2.129 256 M HA 0.568 5.045 4.480 -0.004 0.000 0.348 256 M C 0.897 177.186 176.300 -0.017 0.000 1.116 256 M CA 0.478 55.740 55.300 -0.063 0.000 1.022 256 M CB 0.195 32.751 32.600 -0.073 0.000 1.599 256 M HN 1.619 nan 8.290 nan 0.000 0.449 257 G N 2.288 111.075 108.800 -0.021 0.000 2.795 257 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.664 257 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.664 257 G C -1.185 173.801 174.900 0.144 0.000 1.381 257 G CA -0.791 44.318 45.100 0.015 0.000 0.853 257 G HN 0.960 nan 8.290 nan 0.000 0.545 258 H N -0.085 119.016 119.070 0.051 0.000 3.046 258 H HA 0.417 4.970 4.556 -0.004 0.000 0.363 258 H C 1.268 176.639 175.328 0.072 0.000 1.203 258 H CA -0.221 55.888 56.048 0.102 0.000 1.169 258 H CB 1.648 31.532 29.762 0.203 0.000 1.851 258 H HN 0.717 nan 8.280 nan 0.000 0.546 259 R N 2.109 122.465 120.500 -0.239 0.000 2.092 259 R HA -0.052 4.286 4.340 -0.004 0.000 0.231 259 R C 0.495 176.829 176.300 0.056 0.000 1.119 259 R CA 1.953 58.003 56.100 -0.084 0.000 0.970 259 R CB 0.260 30.474 30.300 -0.143 0.000 0.864 259 R HN 0.349 nan 8.270 nan 0.000 0.440 260 V N -0.677 119.392 119.914 0.258 0.000 2.521 260 V HA -0.009 4.108 4.120 -0.004 0.000 0.239 260 V C 0.376 176.440 176.094 -0.050 0.000 1.053 260 V CA 0.533 62.868 62.300 0.059 0.000 1.073 260 V CB -0.219 31.550 31.823 -0.091 0.000 0.746 260 V HN 0.134 nan 8.190 nan 0.000 0.476 261 Y N 1.961 122.446 120.300 0.307 0.000 2.613 261 Y HA 0.186 4.733 4.550 -0.004 0.000 0.354 261 Y C 1.512 177.497 175.900 0.142 0.000 1.063 261 Y CA -0.458 57.711 58.100 0.115 0.000 1.384 261 Y CB 0.384 38.805 38.460 -0.065 0.000 1.199 261 Y HN 0.029 nan 8.280 nan 0.000 0.517 262 K N 1.742 122.266 120.400 0.207 0.000 2.283 262 K HA -0.044 4.273 4.320 -0.004 0.000 0.202 262 K C 1.148 177.818 176.600 0.118 0.000 1.048 262 K CA 0.862 57.228 56.287 0.131 0.000 0.948 262 K CB -0.012 32.542 32.500 0.090 0.000 0.742 262 K HN 0.689 nan 8.250 nan 0.000 0.458 263 A N 0.279 123.228 122.820 0.216 0.000 2.733 263 A HA 0.470 4.788 4.320 -0.004 0.000 0.210 263 A C -0.274 177.559 177.584 0.414 0.000 2.062 263 A CA -0.395 51.819 52.037 0.294 0.000 1.765 263 A CB -0.374 18.864 19.000 0.397 0.000 1.287 263 A HN 0.026 nan 8.150 nan 0.000 0.395 264 F N 1.545 121.665 119.950 0.283 0.000 2.389 264 F HA 0.369 4.894 4.527 -0.004 0.000 0.337 264 F C 0.265 176.066 175.800 0.003 0.000 1.112 264 F CA -0.327 57.776 58.000 0.171 0.000 1.192 264 F CB 0.793 39.808 39.000 0.025 0.000 1.185 264 F HN 0.355 nan 8.300 nan 0.000 0.552 265 D N 5.344 125.760 120.400 0.027 0.000 2.359 265 D HA 0.179 4.816 4.640 -0.004 0.000 0.230 265 D C -1.733 174.393 176.300 -0.290 0.000 1.118 265 D CA -2.480 51.297 54.000 -0.372 0.000 0.844 265 D CB 1.517 42.170 40.800 -0.245 0.000 1.059 265 D HN 0.159 nan 8.370 nan 0.000 0.493 266 P HA -0.112 nan 4.420 nan 0.000 0.226 266 P C 0.754 177.916 177.300 -0.230 0.000 1.146 266 P CA 0.687 63.629 63.100 -0.264 0.000 0.773 266 P CB 0.410 31.930 31.700 -0.300 0.000 0.772 267 R N -0.609 119.728 120.500 -0.273 0.000 2.254 267 R HA 0.232 4.570 4.340 -0.004 0.000 0.195 267 R C 2.410 178.640 176.300 -0.117 0.000 0.957 267 R CA 0.709 56.686 56.100 -0.205 0.000 1.024 267 R CB -0.456 29.692 30.300 -0.254 0.000 0.952 267 R HN 0.114 nan 8.270 nan 0.000 0.484 268 A N 1.058 123.840 122.820 -0.063 0.000 1.873 268 A HA -0.017 4.301 4.320 -0.004 0.000 0.215 268 A C 2.327 179.867 177.584 -0.074 0.000 1.186 268 A CA 1.559 53.613 52.037 0.029 0.000 0.616 268 A CB -1.109 17.979 19.000 0.146 0.000 0.823 268 A HN 0.391 nan 8.150 nan 0.000 0.442 269 G N -0.229 108.542 108.800 -0.047 0.000 2.491 269 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.218 269 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.218 269 G C 1.532 176.359 174.900 -0.121 0.000 1.180 269 G CA 1.519 46.575 45.100 -0.074 0.000 0.774 269 G HN 0.337 nan 8.290 nan 0.000 0.562 270 V N 0.468 120.321 119.914 -0.102 0.000 2.407 270 V HA -0.117 4.001 4.120 -0.004 0.000 0.248 270 V C 2.716 178.747 176.094 -0.104 0.000 1.055 270 V CA 1.597 63.843 62.300 -0.091 0.000 1.049 270 V CB -0.409 31.369 31.823 -0.075 0.000 0.662 270 V HN 0.314 nan 8.190 nan 0.000 0.455 271 L N 0.138 121.288 121.223 -0.121 0.000 2.056 271 L HA -0.120 4.218 4.340 -0.004 0.000 0.207 271 L C 2.520 179.258 176.870 -0.220 0.000 1.078 271 L CA 1.977 56.744 54.840 -0.121 0.000 0.749 271 L CB -0.770 41.247 42.059 -0.069 0.000 0.901 271 L HN 0.341 nan 8.230 nan 0.000 0.433 272 E N -0.259 119.679 120.200 -0.438 0.000 2.077 272 E HA -0.266 4.081 4.350 -0.004 0.000 0.193 272 E C 2.346 178.801 176.600 -0.241 0.000 0.989 272 E CA 1.652 57.681 56.400 -0.618 0.000 0.800 272 E CB 0.048 29.192 29.700 -0.927 0.000 0.746 272 E HN 0.349 nan 8.360 nan 0.000 0.452 273 K N 0.471 120.770 120.400 -0.168 0.000 2.026 273 K HA -0.038 4.280 4.320 -0.004 0.000 0.208 273 K C 2.512 179.078 176.600 -0.057 0.000 1.048 273 K CA 1.141 57.377 56.287 -0.084 0.000 0.929 273 K CB -0.760 31.699 32.500 -0.069 0.000 0.713 273 K HN 0.322 nan 8.250 nan 0.000 0.439 274 L N 0.091 121.278 121.223 -0.060 0.000 2.141 274 L HA 0.029 4.366 4.340 -0.004 0.000 0.209 274 L C 2.843 179.691 176.870 -0.036 0.000 1.094 274 L CA 1.265 56.084 54.840 -0.035 0.000 0.763 274 L CB -0.592 41.453 42.059 -0.023 0.000 0.908 274 L HN 0.423 nan 8.230 nan 0.000 0.437 275 A N 0.041 122.836 122.820 -0.042 0.000 1.930 275 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 275 A C 2.456 179.988 177.584 -0.088 0.000 1.175 275 A CA 1.400 53.419 52.037 -0.029 0.000 0.627 275 A CB -0.486 18.555 19.000 0.069 0.000 0.815 275 A HN 0.300 nan 8.150 nan 0.000 0.443 276 R N -0.339 120.151 120.500 -0.016 0.000 2.081 276 R HA -0.062 4.275 4.340 -0.004 0.000 0.235 276 R C 1.966 178.216 176.300 -0.084 0.000 1.131 276 R CA 1.494 57.581 56.100 -0.021 0.000 0.960 276 R CB -0.396 29.936 30.300 0.053 0.000 0.856 276 R HN 0.540 nan 8.270 nan 0.000 0.436 277 L N 0.065 121.259 121.223 -0.048 0.000 2.083 277 L HA -0.166 4.172 4.340 -0.004 0.000 0.209 277 L C 2.386 179.229 176.870 -0.044 0.000 1.083 277 L CA 0.879 55.697 54.840 -0.035 0.000 0.752 277 L CB -0.295 41.753 42.059 -0.019 0.000 0.899 277 L HN 0.088 nan 8.230 nan 0.000 0.433 278 V N -0.102 119.782 119.914 -0.050 0.000 2.379 278 V HA -0.223 3.894 4.120 -0.004 0.000 0.245 278 V C 2.722 178.786 176.094 -0.050 0.000 1.044 278 V CA 1.677 63.986 62.300 0.016 0.000 1.036 278 V CB -0.668 31.160 31.823 0.009 0.000 0.664 278 V HN 0.460 nan 8.190 nan 0.000 0.453 279 A N -0.311 122.345 122.820 -0.275 0.000 1.933 279 A HA -0.238 4.080 4.320 -0.004 0.000 0.218 279 A C 2.132 179.672 177.584 -0.074 0.000 1.175 279 A CA 1.831 53.610 52.037 -0.430 0.000 0.628 279 A CB -0.443 17.764 19.000 -1.321 0.000 0.814 279 A HN 0.628 nan 8.150 nan 0.000 0.444 280 E N -0.817 119.363 120.200 -0.034 0.000 2.204 280 E HA -0.155 4.192 4.350 -0.004 0.000 0.194 280 E C 1.981 178.575 176.600 -0.010 0.000 0.989 280 E CA 1.242 57.686 56.400 0.074 0.000 0.824 280 E CB -0.024 29.708 29.700 0.053 0.000 0.756 280 E HN 0.698 nan 8.360 nan 0.000 0.477 281 K N -0.162 120.185 120.400 -0.089 0.000 2.202 281 K HA -0.019 4.299 4.320 -0.004 0.000 0.201 281 K C 1.578 177.980 176.600 -0.330 0.000 1.051 281 K CA 0.586 56.734 56.287 -0.232 0.000 0.977 281 K CB 0.364 32.654 32.500 -0.349 0.000 0.792 281 K HN 0.128 nan 8.250 nan 0.000 0.469 282 H N -0.462 118.594 119.070 -0.024 0.000 2.622 282 H HA 0.239 4.793 4.556 -0.003 0.000 0.269 282 H C 0.382 175.704 175.328 -0.009 0.000 0.977 282 H CA 0.812 56.846 56.048 -0.024 0.000 1.179 282 H CB 1.106 30.844 29.762 -0.040 0.000 1.458 282 H HN 0.415 nan 8.280 nan 0.000 0.531 283 G N 0.800 109.661 108.800 0.102 0.000 2.617 283 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.686 283 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.686 283 G C -1.084 173.921 174.900 0.176 0.000 1.214 283 G CA -0.960 44.217 45.100 0.129 0.000 0.796 283 G HN 0.521 nan 8.290 nan 0.000 0.654 284 H N 1.201 120.258 119.070 -0.022 0.000 2.723 284 H HA 0.466 5.019 4.556 -0.004 0.000 0.294 284 H C 1.284 176.653 175.328 0.068 0.000 1.079 284 H CA -0.045 56.013 56.048 0.017 0.000 1.411 284 H CB 0.959 30.814 29.762 0.155 0.000 1.439 284 H HN 0.770 nan 8.280 nan 0.000 0.474 285 S N 2.552 118.350 115.700 0.163 0.000 2.608 285 S HA -0.022 4.445 4.470 -0.004 0.000 0.261 285 S C 1.524 176.212 174.600 0.148 0.000 1.314 285 S CA -0.780 57.495 58.200 0.125 0.000 0.992 285 S CB 1.796 65.049 63.200 0.088 0.000 0.935 285 S HN 0.800 nan 8.310 nan 0.000 0.564 286 K N 0.530 120.983 120.400 0.088 0.000 2.063 286 K HA -0.180 4.138 4.320 -0.004 0.000 0.208 286 K C 1.637 178.267 176.600 0.051 0.000 1.048 286 K CA 1.854 58.179 56.287 0.062 0.000 0.928 286 K CB -0.333 32.185 32.500 0.029 0.000 0.713 286 K HN 0.693 nan 8.250 nan 0.000 0.442 287 E N -0.208 120.023 120.200 0.053 0.000 2.077 287 E HA -0.189 4.159 4.350 -0.004 0.000 0.193 287 E C 1.711 178.328 176.600 0.028 0.000 0.989 287 E CA 1.319 57.731 56.400 0.021 0.000 0.800 287 E CB -0.432 29.290 29.700 0.036 0.000 0.746 287 E HN 0.399 nan 8.360 nan 0.000 0.452 288 Y N 1.538 121.819 120.300 -0.030 0.000 2.145 288 Y HA -0.243 4.304 4.550 -0.004 0.000 0.286 288 Y C 2.086 177.982 175.900 -0.006 0.000 1.145 288 Y CA 1.858 59.935 58.100 -0.039 0.000 1.148 288 Y CB -0.078 38.347 38.460 -0.057 0.000 0.981 288 Y HN 0.048 nan 8.280 nan 0.000 0.507 289 Q N -0.113 119.767 119.800 0.134 0.000 2.061 289 Q HA -0.213 4.125 4.340 -0.004 0.000 0.204 289 Q C 2.331 178.320 176.000 -0.018 0.000 0.984 289 Q CA 2.247 58.102 55.803 0.087 0.000 0.846 289 Q CB -0.270 28.549 28.738 0.134 0.000 0.902 289 Q HN 0.553 nan 8.270 nan 0.000 0.421 290 I N 0.260 120.807 120.570 -0.037 0.000 2.179 290 I HA -0.281 3.887 4.170 -0.004 0.000 0.242 290 I C 2.311 178.363 176.117 -0.108 0.000 1.088 290 I CA 0.659 61.917 61.300 -0.071 0.000 1.357 290 I CB -0.224 37.714 38.000 -0.103 0.000 1.051 290 I HN 0.215 nan 8.210 nan 0.000 0.409 291 L N 0.992 122.102 121.223 -0.187 0.000 2.012 291 L HA -0.227 4.111 4.340 -0.004 0.000 0.210 291 L C 2.457 179.253 176.870 -0.124 0.000 1.073 291 L CA 1.935 56.613 54.840 -0.271 0.000 0.748 291 L CB -0.560 41.241 42.059 -0.430 0.000 0.891 291 L HN 0.050 nan 8.230 nan 0.000 0.431 292 K N -0.257 120.021 120.400 -0.202 0.000 2.097 292 K HA -0.061 4.257 4.320 -0.004 0.000 0.206 292 K C 2.171 178.779 176.600 0.013 0.000 1.049 292 K CA 1.641 57.866 56.287 -0.104 0.000 0.933 292 K CB -0.534 31.847 32.500 -0.199 0.000 0.717 292 K HN 0.432 nan 8.250 nan 0.000 0.442 293 I N 0.581 121.158 120.570 0.012 0.000 2.252 293 I HA -0.223 3.944 4.170 -0.004 0.000 0.245 293 I C 2.211 178.381 176.117 0.087 0.000 1.102 293 I CA 0.732 62.062 61.300 0.050 0.000 1.385 293 I CB -0.261 37.766 38.000 0.045 0.000 1.064 293 I HN -0.175 nan 8.210 nan 0.000 0.414 294 V N 0.766 120.745 119.914 0.109 0.000 2.343 294 V HA -0.297 3.821 4.120 -0.004 0.000 0.247 294 V C 2.495 178.703 176.094 0.191 0.000 1.051 294 V CA 2.055 64.466 62.300 0.185 0.000 1.036 294 V CB -0.664 31.293 31.823 0.223 0.000 0.654 294 V HN 0.490 nan 8.190 nan 0.000 0.451 295 E N 0.130 120.470 120.200 0.235 0.000 2.058 295 E HA -0.313 4.034 4.350 -0.004 0.000 0.194 295 E C 2.285 178.912 176.600 0.044 0.000 0.997 295 E CA 1.994 58.462 56.400 0.114 0.000 0.801 295 E CB -0.099 29.715 29.700 0.190 0.000 0.746 295 E HN 0.740 nan 8.360 nan 0.000 0.450 296 E N 0.001 120.240 120.200 0.065 0.000 2.028 296 E HA -0.242 4.106 4.350 -0.004 0.000 0.191 296 E C 2.081 178.708 176.600 0.045 0.000 0.988 296 E CA 1.366 57.795 56.400 0.048 0.000 0.799 296 E CB -0.055 29.676 29.700 0.051 0.000 0.755 296 E HN 0.101 nan 8.360 nan 0.000 0.447 297 E N 0.487 120.723 120.200 0.060 0.000 2.051 297 E HA -0.133 4.215 4.350 -0.004 0.000 0.192 297 E C 1.742 178.370 176.600 0.047 0.000 0.991 297 E CA 1.633 58.067 56.400 0.057 0.000 0.799 297 E CB -0.358 29.388 29.700 0.077 0.000 0.748 297 E HN 0.335 nan 8.360 nan 0.000 0.449 298 A N 0.050 122.904 122.820 0.057 0.000 1.930 298 A HA -0.001 4.316 4.320 -0.004 0.000 0.217 298 A C 2.438 180.023 177.584 0.002 0.000 1.175 298 A CA 1.592 53.649 52.037 0.033 0.000 0.627 298 A CB -1.212 17.818 19.000 0.050 0.000 0.815 298 A HN 0.404 nan 8.150 nan 0.000 0.443 299 G N -0.041 108.757 108.800 -0.003 0.000 2.450 299 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.220 299 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.220 299 G C 1.598 176.506 174.900 0.013 0.000 1.130 299 G CA 1.088 46.185 45.100 -0.004 0.000 0.760 299 G HN 0.599 nan 8.290 nan 0.000 0.557 300 K N -0.293 120.117 120.400 0.017 0.000 2.113 300 K HA -0.051 4.266 4.320 -0.004 0.000 0.208 300 K C 2.343 178.952 176.600 0.014 0.000 1.047 300 K CA 1.256 57.554 56.287 0.019 0.000 0.928 300 K CB -0.094 32.417 32.500 0.019 0.000 0.716 300 K HN 0.303 nan 8.250 nan 0.000 0.446 301 V N 0.622 120.539 119.914 0.005 0.000 2.795 301 V HA -0.046 4.072 4.120 -0.004 0.000 0.243 301 V C 1.894 177.981 176.094 -0.011 0.000 1.069 301 V CA 0.784 63.082 62.300 -0.003 0.000 1.089 301 V CB -0.088 31.729 31.823 -0.011 0.000 0.756 301 V HN 0.198 nan 8.190 nan 0.000 0.471 302 L N 0.016 121.228 121.223 -0.018 0.000 2.209 302 L HA -0.030 4.308 4.340 -0.004 0.000 0.207 302 L C 2.157 179.008 176.870 -0.030 0.000 1.094 302 L CA 1.383 56.198 54.840 -0.042 0.000 0.790 302 L CB -0.696 41.326 42.059 -0.061 0.000 0.932 302 L HN 0.398 nan 8.230 nan 0.000 0.447 303 N N 0.292 119.014 118.700 0.037 0.000 2.069 303 N HA -0.171 4.566 4.740 -0.004 0.000 0.191 303 N C -0.941 174.647 175.510 0.130 0.000 1.031 303 N CA 1.234 54.374 53.050 0.150 0.000 0.852 303 N CB -0.598 37.968 38.487 0.131 0.000 1.018 303 N HN 0.216 nan 8.380 nan 0.000 0.423 304 P HA -0.093 nan 4.420 nan 0.000 0.220 304 P C 0.476 177.789 177.300 0.021 0.000 1.148 304 P CA 1.153 64.284 63.100 0.053 0.000 0.803 304 P CB 0.136 31.855 31.700 0.031 0.000 0.782 305 R N -1.731 118.755 120.500 -0.023 0.000 2.310 305 R HA 0.250 4.588 4.340 -0.004 0.000 0.202 305 R C 1.188 177.404 176.300 -0.140 0.000 0.933 305 R CA 0.652 56.714 56.100 -0.063 0.000 1.054 305 R CB -0.431 29.828 30.300 -0.068 0.000 0.985 305 R HN 0.120 nan 8.270 nan 0.000 0.489 306 G N 1.655 110.325 108.800 -0.217 0.000 2.147 306 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.244 306 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.244 306 G C 0.084 174.402 174.900 -0.969 0.000 1.005 306 G CA -0.175 44.586 45.100 -0.566 0.000 0.713 306 G HN 0.283 nan 8.290 nan 0.000 0.515 307 I N 1.242 121.411 120.570 -0.668 0.000 2.307 307 I HA 0.418 4.585 4.170 -0.004 0.000 0.287 307 I C -0.085 175.784 176.117 -0.413 0.000 1.054 307 I CA -1.034 59.983 61.300 -0.472 0.000 1.218 307 I CB 0.323 38.191 38.000 -0.219 0.000 1.398 307 I HN 0.030 nan 8.210 nan 0.000 0.475 308 Y N 6.789 126.978 120.300 -0.187 0.000 2.496 308 Y HA 0.516 5.064 4.550 -0.004 0.000 0.331 308 Y C -2.195 173.536 175.900 -0.282 0.000 1.140 308 Y CA -3.628 54.297 58.100 -0.291 0.000 1.166 308 Y CB 0.157 38.321 38.460 -0.495 0.000 1.249 308 Y HN 0.349 nan 8.280 nan 0.000 0.479 309 P HA 0.059 nan 4.420 nan 0.000 0.271 309 P C -0.921 176.335 177.300 -0.073 0.000 1.216 309 P CA -0.148 62.712 63.100 -0.399 0.000 0.771 309 P CB 0.985 32.132 31.700 -0.921 0.000 0.864 310 N N 1.496 120.217 118.700 0.034 0.000 2.538 310 N HA 0.086 4.823 4.740 -0.004 0.000 0.292 310 N C 1.010 176.654 175.510 0.222 0.000 1.262 310 N CA -0.875 52.259 53.050 0.140 0.000 0.976 310 N CB -0.490 38.143 38.487 0.244 0.000 1.161 310 N HN 0.064 nan 8.380 nan 0.000 0.598 311 V N -0.229 119.794 119.914 0.181 0.000 2.490 311 V HA -0.196 3.922 4.120 -0.004 0.000 0.250 311 V C 0.772 177.010 176.094 0.239 0.000 1.061 311 V CA 1.972 64.397 62.300 0.209 0.000 1.064 311 V CB -0.848 31.000 31.823 0.043 0.000 0.670 311 V HN 0.583 nan 8.190 nan 0.000 0.461 312 D N -0.723 119.817 120.400 0.234 0.000 2.264 312 D HA -0.159 4.479 4.640 -0.004 0.000 0.208 312 D C 1.789 178.156 176.300 0.112 0.000 0.966 312 D CA 1.160 55.278 54.000 0.196 0.000 0.864 312 D CB -0.187 40.751 40.800 0.230 0.000 0.933 312 D HN 0.609 nan 8.370 nan 0.000 0.499 313 F N 0.213 120.109 119.950 -0.089 0.000 2.234 313 F HA -0.206 4.319 4.527 -0.003 0.000 0.299 313 F C 1.537 177.098 175.800 -0.399 0.000 1.087 313 F CA 1.226 59.052 58.000 -0.291 0.000 1.340 313 F CB 0.070 38.783 39.000 -0.478 0.000 1.031 313 F HN -0.126 nan 8.300 nan 0.000 0.500 314 Y N -0.705 119.626 120.300 0.051 0.000 2.441 314 Y HA 0.015 4.562 4.550 -0.004 0.000 0.288 314 Y C 2.845 178.622 175.900 -0.206 0.000 1.118 314 Y CA 0.708 58.765 58.100 -0.073 0.000 1.215 314 Y CB -1.078 37.403 38.460 0.034 0.000 1.118 314 Y HN 0.077 nan 8.280 nan 0.000 0.547 315 S N -0.166 115.481 115.700 -0.088 0.000 2.383 315 S HA -0.176 4.292 4.470 -0.004 0.000 0.229 315 S C 2.336 176.444 174.600 -0.819 0.000 1.030 315 S CA 1.384 59.297 58.200 -0.478 0.000 1.002 315 S CB -1.262 61.741 63.200 -0.329 0.000 0.829 315 S HN 0.446 nan 8.310 nan 0.000 0.467 316 G N 1.262 109.738 108.800 -0.540 0.000 2.421 316 G HA2 -0.115 3.843 3.960 -0.004 0.000 0.216 316 G HA3 -0.115 3.843 3.960 -0.004 0.000 0.216 316 G C 1.462 176.138 174.900 -0.374 0.000 1.171 316 G CA 1.014 45.704 45.100 -0.683 0.000 0.775 316 G HN 0.503 nan 8.290 nan 0.000 0.543 317 V N 0.410 120.198 119.914 -0.210 0.000 2.427 317 V HA -0.145 3.973 4.120 -0.004 0.000 0.248 317 V C 2.998 179.058 176.094 -0.055 0.000 1.051 317 V CA 1.256 63.517 62.300 -0.066 0.000 1.048 317 V CB -0.230 31.566 31.823 -0.045 0.000 0.666 317 V HN 0.238 nan 8.190 nan 0.000 0.456 318 V N -0.696 119.110 119.914 -0.180 0.000 2.255 318 V HA -0.282 3.836 4.120 -0.004 0.000 0.247 318 V C 2.299 178.349 176.094 -0.074 0.000 1.051 318 V CA 2.209 64.406 62.300 -0.172 0.000 1.018 318 V CB -0.759 30.869 31.823 -0.324 0.000 0.641 318 V HN 0.518 nan 8.190 nan 0.000 0.445 319 Y N 0.047 120.284 120.300 -0.106 0.000 2.224 319 Y HA -0.161 4.388 4.550 -0.003 0.000 0.289 319 Y C 2.921 178.958 175.900 0.229 0.000 1.146 319 Y CA 1.193 59.291 58.100 -0.003 0.000 1.182 319 Y CB -1.302 36.997 38.460 -0.269 0.000 0.983 319 Y HN 0.241 nan 8.280 nan 0.000 0.524 320 S N -0.106 115.788 115.700 0.323 0.000 2.356 320 S HA -0.175 4.293 4.470 -0.004 0.000 0.223 320 S C 1.682 176.378 174.600 0.158 0.000 1.032 320 S CA 1.645 60.025 58.200 0.299 0.000 1.005 320 S CB -0.345 63.009 63.200 0.256 0.000 0.867 320 S HN 0.397 nan 8.310 nan 0.000 0.449 321 D N 1.028 121.491 120.400 0.104 0.000 2.218 321 D HA 0.002 4.640 4.640 -0.004 0.000 0.204 321 D C 1.428 177.735 176.300 0.012 0.000 0.976 321 D CA 0.717 54.739 54.000 0.036 0.000 0.853 321 D CB -0.201 40.598 40.800 -0.001 0.000 0.939 321 D HN 0.414 nan 8.370 nan 0.000 0.481 322 L N -0.971 120.306 121.223 0.089 0.000 2.611 322 L HA 0.232 4.570 4.340 -0.004 0.000 0.229 322 L C 1.409 178.242 176.870 -0.062 0.000 1.137 322 L CA 0.297 55.176 54.840 0.065 0.000 0.901 322 L CB 0.163 42.355 42.059 0.221 0.000 1.098 322 L HN 0.127 nan 8.230 nan 0.000 0.456 323 G N -0.667 108.087 108.800 -0.077 0.000 2.179 323 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.220 323 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.220 323 G C 0.013 174.675 174.900 -0.397 0.000 0.990 323 G CA -0.620 44.303 45.100 -0.295 0.000 0.646 323 G HN 0.144 nan 8.290 nan 0.000 0.517 324 F N 2.289 122.234 119.950 -0.008 0.000 2.397 324 F HA 0.669 5.193 4.527 -0.004 0.000 0.331 324 F C 1.155 177.050 175.800 0.157 0.000 1.090 324 F CA -0.185 57.836 58.000 0.034 0.000 1.065 324 F CB 1.684 40.760 39.000 0.127 0.000 1.184 324 F HN 0.220 nan 8.300 nan 0.000 0.499 325 S N 2.088 117.950 115.700 0.270 0.000 2.652 325 S HA 0.262 4.729 4.470 -0.004 0.000 0.270 325 S C 0.836 175.338 174.600 -0.165 0.000 1.243 325 S CA -0.780 57.479 58.200 0.097 0.000 0.999 325 S CB 1.143 64.386 63.200 0.072 0.000 0.973 325 S HN 0.687 nan 8.310 nan 0.000 0.544 326 L N 1.449 122.346 121.223 -0.542 0.000 2.043 326 L HA -0.130 4.207 4.340 -0.004 0.000 0.212 326 L C 2.463 178.871 176.870 -0.771 0.000 1.075 326 L CA 2.471 56.580 54.840 -1.217 0.000 0.752 326 L CB -1.382 40.286 42.059 -0.653 0.000 0.891 326 L HN 0.986 nan 8.230 nan 0.000 0.432 327 E N -2.334 117.639 120.200 -0.378 0.000 2.472 327 E HA -0.227 4.121 4.350 -0.004 0.000 0.200 327 E C 1.419 177.776 176.600 -0.404 0.000 1.046 327 E CA 1.035 57.208 56.400 -0.378 0.000 0.871 327 E CB -0.513 28.948 29.700 -0.399 0.000 0.806 327 E HN 0.525 nan 8.360 nan 0.000 0.533 328 F N -0.387 119.493 119.950 -0.116 0.000 2.695 328 F HA 0.319 4.842 4.527 -0.006 0.000 0.303 328 F C 1.247 177.122 175.800 0.125 0.000 1.091 328 F CA -0.211 57.809 58.000 0.033 0.000 1.300 328 F CB 0.161 39.254 39.000 0.155 0.000 1.071 328 F HN -0.019 nan 8.300 nan 0.000 0.578 329 F N -0.200 119.778 119.950 0.047 0.000 2.075 329 F HA -0.245 4.279 4.527 -0.004 0.000 0.297 329 F C 2.356 178.149 175.800 -0.012 0.000 1.113 329 F CA 1.226 59.237 58.000 0.019 0.000 1.218 329 F CB -0.756 38.321 39.000 0.128 0.000 0.984 329 F HN -0.160 nan 8.300 nan 0.000 0.472 330 T N 0.199 114.871 114.554 0.197 0.000 2.788 330 T HA -0.096 4.252 4.350 -0.004 0.000 0.268 330 T C -0.931 173.833 174.700 0.107 0.000 1.044 330 T CA 1.071 63.231 62.100 0.100 0.000 1.139 330 T CB -1.244 67.641 68.868 0.029 0.000 0.867 330 T HN 0.092 nan 8.240 nan 0.000 0.454 331 P HA 0.034 nan 4.420 nan 0.000 0.216 331 P C 1.414 178.751 177.300 0.061 0.000 1.150 331 P CA 0.864 64.012 63.100 0.080 0.000 0.837 331 P CB -0.151 31.581 31.700 0.054 0.000 0.786 332 I N -2.332 118.213 120.570 -0.041 0.000 2.286 332 I HA -0.243 3.924 4.170 -0.004 0.000 0.248 332 I C 2.176 178.179 176.117 -0.190 0.000 1.115 332 I CA 1.187 62.335 61.300 -0.253 0.000 1.392 332 I CB -0.568 36.979 38.000 -0.754 0.000 1.065 332 I HN -0.113 nan 8.210 nan 0.000 0.418 333 F N 1.910 121.719 119.950 -0.234 0.000 2.126 333 F HA -0.275 4.250 4.527 -0.004 0.000 0.299 333 F C 2.463 178.174 175.800 -0.148 0.000 1.096 333 F CA 1.506 59.398 58.000 -0.180 0.000 1.255 333 F CB -0.379 38.561 39.000 -0.100 0.000 0.997 333 F HN 0.016 nan 8.300 nan 0.000 0.479 334 A N -0.501 122.474 122.820 0.259 0.000 1.930 334 A HA -0.100 4.218 4.320 -0.004 0.000 0.217 334 A C 2.304 179.956 177.584 0.114 0.000 1.175 334 A CA 1.637 53.790 52.037 0.193 0.000 0.627 334 A CB -1.341 17.912 19.000 0.420 0.000 0.815 334 A HN 0.248 nan 8.150 nan 0.000 0.443 335 V N -0.380 119.569 119.914 0.057 0.000 2.469 335 V HA -0.256 3.861 4.120 -0.004 0.000 0.251 335 V C 2.871 178.832 176.094 -0.223 0.000 1.064 335 V CA 1.985 64.243 62.300 -0.070 0.000 1.066 335 V CB -0.932 30.616 31.823 -0.458 0.000 0.667 335 V HN 0.637 nan 8.190 nan 0.000 0.461 336 A N -0.085 122.576 122.820 -0.266 0.000 1.887 336 A HA -0.050 4.268 4.320 -0.004 0.000 0.212 336 A C 2.249 179.767 177.584 -0.110 0.000 1.198 336 A CA 1.071 52.982 52.037 -0.209 0.000 0.628 336 A CB -0.423 18.456 19.000 -0.201 0.000 0.847 336 A HN 0.388 nan 8.150 nan 0.000 0.449 337 R N 0.056 120.351 120.500 -0.341 0.000 2.193 337 R HA -0.056 4.282 4.340 -0.004 0.000 0.229 337 R C 1.550 177.316 176.300 -0.889 0.000 1.110 337 R CA 1.162 56.902 56.100 -0.600 0.000 0.988 337 R CB -1.007 28.886 30.300 -0.679 0.000 0.871 337 R HN 0.479 nan 8.270 nan 0.000 0.458 338 I N 0.102 120.229 120.570 -0.739 0.000 2.315 338 I HA -0.256 3.912 4.170 -0.004 0.000 0.251 338 I C 1.523 177.484 176.117 -0.260 0.000 1.125 338 I CA 1.562 62.523 61.300 -0.564 0.000 1.392 338 I CB -0.395 37.068 38.000 -0.894 0.000 1.065 338 I HN 0.099 nan 8.210 nan 0.000 0.424 339 S N 0.497 116.083 115.700 -0.190 0.000 2.368 339 S HA -0.071 4.397 4.470 -0.004 0.000 0.224 339 S C 2.035 176.561 174.600 -0.122 0.000 1.029 339 S CA 1.165 59.277 58.200 -0.147 0.000 0.988 339 S CB -1.038 62.042 63.200 -0.201 0.000 0.838 339 S HN 0.696 nan 8.310 nan 0.000 0.462 340 G N 0.642 109.351 108.800 -0.153 0.000 2.422 340 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.218 340 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.218 340 G C 1.072 176.068 174.900 0.160 0.000 1.146 340 G CA 0.606 45.669 45.100 -0.061 0.000 0.769 340 G HN 0.425 nan 8.290 nan 0.000 0.547 341 W N 0.700 122.017 121.300 0.027 0.000 2.355 341 W HA -0.036 4.621 4.660 -0.005 0.000 0.309 341 W C 2.612 179.110 176.519 -0.034 0.000 1.206 341 W CA 0.651 58.004 57.345 0.013 0.000 1.284 341 W CB -1.292 28.154 29.460 -0.023 0.000 1.145 341 W HN 0.062 nan 8.180 nan 0.000 0.502 342 V N 0.718 120.721 119.914 0.148 0.000 2.343 342 V HA -0.210 3.908 4.120 -0.004 0.000 0.247 342 V C 2.555 178.641 176.094 -0.013 0.000 1.051 342 V CA 2.211 64.517 62.300 0.009 0.000 1.036 342 V CB -1.604 30.186 31.823 -0.055 0.000 0.654 342 V HN 0.256 nan 8.190 nan 0.000 0.451 343 G N -1.268 107.520 108.800 -0.020 0.000 2.440 343 G HA2 -0.273 3.684 3.960 -0.004 0.000 0.218 343 G HA3 -0.273 3.684 3.960 -0.004 0.000 0.218 343 G C 1.465 176.316 174.900 -0.081 0.000 1.154 343 G CA 0.868 45.928 45.100 -0.066 0.000 0.767 343 G HN 0.557 nan 8.290 nan 0.000 0.552 344 H N 0.227 119.295 119.070 -0.003 0.000 2.389 344 H HA 0.071 4.624 4.556 -0.004 0.000 0.299 344 H C 2.718 178.072 175.328 0.044 0.000 1.081 344 H CA 1.043 57.096 56.048 0.010 0.000 1.345 344 H CB 0.067 29.805 29.762 -0.039 0.000 1.393 344 H HN 0.339 nan 8.280 nan 0.000 0.520 345 I N 0.473 121.074 120.570 0.051 0.000 2.252 345 I HA -0.256 3.911 4.170 -0.004 0.000 0.245 345 I C 2.420 178.461 176.117 -0.126 0.000 1.102 345 I CA 0.749 61.946 61.300 -0.171 0.000 1.385 345 I CB -0.193 37.544 38.000 -0.437 0.000 1.064 345 I HN 0.117 nan 8.210 nan 0.000 0.414 346 L N 0.360 121.538 121.223 -0.074 0.000 2.046 346 L HA -0.243 4.095 4.340 -0.004 0.000 0.208 346 L C 2.640 179.532 176.870 0.038 0.000 1.077 346 L CA 1.581 56.404 54.840 -0.029 0.000 0.747 346 L CB -0.591 41.445 42.059 -0.037 0.000 0.896 346 L HN 0.318 nan 8.230 nan 0.000 0.432 347 E N -0.437 119.801 120.200 0.063 0.000 2.051 347 E HA -0.287 4.061 4.350 -0.004 0.000 0.192 347 E C 2.253 178.956 176.600 0.171 0.000 0.991 347 E CA 1.317 57.777 56.400 0.101 0.000 0.799 347 E CB -0.204 29.546 29.700 0.083 0.000 0.748 347 E HN 0.410 nan 8.360 nan 0.000 0.449 348 Y N 1.643 122.034 120.300 0.153 0.000 2.165 348 Y HA -0.277 4.271 4.550 -0.004 0.000 0.286 348 Y C 2.422 178.452 175.900 0.217 0.000 1.155 348 Y CA 2.382 60.615 58.100 0.221 0.000 1.164 348 Y CB -0.305 38.345 38.460 0.316 0.000 0.978 348 Y HN 0.135 nan 8.280 nan 0.000 0.513 349 Q N 0.027 119.991 119.800 0.274 0.000 2.084 349 Q HA -0.259 4.079 4.340 -0.004 0.000 0.202 349 Q C 2.339 178.374 176.000 0.058 0.000 0.978 349 Q CA 1.949 57.890 55.803 0.231 0.000 0.844 349 Q CB -0.304 28.620 28.738 0.309 0.000 0.898 349 Q HN 0.681 nan 8.270 nan 0.000 0.426 350 E N -0.081 120.145 120.200 0.043 0.000 2.047 350 E HA -0.163 4.184 4.350 -0.004 0.000 0.191 350 E C 1.894 178.480 176.600 -0.024 0.000 0.987 350 E CA 1.076 57.482 56.400 0.009 0.000 0.799 350 E CB 0.032 29.740 29.700 0.013 0.000 0.752 350 E HN 0.451 nan 8.360 nan 0.000 0.449 351 L N -0.311 120.888 121.223 -0.041 0.000 2.416 351 L HA 0.096 4.434 4.340 -0.004 0.000 0.216 351 L C 1.893 178.682 176.870 -0.135 0.000 1.098 351 L CA 0.281 55.083 54.840 -0.062 0.000 0.840 351 L CB 0.174 42.220 42.059 -0.023 0.000 0.981 351 L HN 0.146 nan 8.230 nan 0.000 0.462 352 D N -0.832 119.401 120.400 -0.279 0.000 3.001 352 D HA -0.044 4.593 4.640 -0.004 0.000 0.183 352 D C 0.633 176.684 176.300 -0.415 0.000 1.502 352 D CA 0.353 54.120 54.000 -0.388 0.000 1.490 352 D CB 0.302 40.749 40.800 -0.588 0.000 1.274 352 D HN -0.016 nan 8.370 nan 0.000 0.269 353 N N 0.246 118.483 118.700 -0.772 0.000 2.753 353 N HA -0.177 4.561 4.740 -0.004 0.000 0.251 353 N C -0.962 174.522 175.510 -0.043 0.000 1.097 353 N CA 0.619 53.500 53.050 -0.281 0.000 0.786 353 N CB -0.957 37.480 38.487 -0.083 0.000 1.137 353 N HN 0.231 nan 8.380 nan 0.000 0.566 354 R N 0.051 120.553 120.500 0.004 0.000 2.490 354 R HA 0.360 4.698 4.340 -0.004 0.000 0.278 354 R C 0.141 176.576 176.300 0.224 0.000 1.069 354 R CA -0.899 55.277 56.100 0.126 0.000 1.080 354 R CB 0.663 31.039 30.300 0.127 0.000 1.030 354 R HN 0.208 nan 8.270 nan 0.000 0.491 355 L N 3.384 124.672 121.223 0.109 0.000 2.455 355 L HA 0.132 4.470 4.340 -0.004 0.000 0.272 355 L C -0.667 176.254 176.870 0.086 0.000 1.174 355 L CA 0.444 55.325 54.840 0.068 0.000 0.869 355 L CB 0.399 42.469 42.059 0.019 0.000 1.130 355 L HN 0.423 nan 8.230 nan 0.000 0.474 356 L N 6.747 128.001 121.223 0.052 0.000 2.319 356 L HA 0.351 4.688 4.340 -0.004 0.000 0.280 356 L C 0.536 177.415 176.870 0.016 0.000 1.099 356 L CA -0.039 54.823 54.840 0.037 0.000 0.828 356 L CB 0.312 42.339 42.059 -0.053 0.000 1.150 356 L HN 0.682 nan 8.230 nan 0.000 0.442 357 R N 3.327 123.847 120.500 0.033 0.000 2.782 357 R HA 0.272 4.609 4.340 -0.004 0.000 0.293 357 R C -2.016 174.298 176.300 0.023 0.000 1.333 357 R CA -1.142 54.971 56.100 0.021 0.000 1.479 357 R CB 0.390 30.704 30.300 0.024 0.000 1.306 357 R HN 0.544 nan 8.270 nan 0.000 0.654 358 P HA 0.385 nan 4.420 nan 0.000 0.274 358 P C -0.024 177.287 177.300 0.017 0.000 1.256 358 P CA -0.226 62.886 63.100 0.020 0.000 0.795 358 P CB 1.215 32.926 31.700 0.018 0.000 1.038 359 G N -1.612 107.200 108.800 0.019 0.000 2.866 359 G HA2 0.666 4.624 3.960 -0.004 0.000 0.289 359 G HA3 0.666 4.624 3.960 -0.004 0.000 0.289 359 G C -1.929 172.986 174.900 0.026 0.000 1.396 359 G CA -0.418 44.696 45.100 0.023 0.000 0.848 359 G HN 0.728 nan 8.290 nan 0.000 0.515 360 A N -0.319 122.524 122.820 0.039 0.000 2.454 360 A HA 0.767 5.085 4.320 -0.004 0.000 0.302 360 A C -0.398 177.224 177.584 0.063 0.000 1.079 360 A CA -0.692 51.371 52.037 0.043 0.000 0.731 360 A CB 1.744 20.773 19.000 0.047 0.000 1.299 360 A HN 0.695 nan 8.150 nan 0.000 0.413 361 K N 1.485 121.915 120.400 0.049 0.000 2.339 361 K HA 0.230 4.548 4.320 -0.004 0.000 0.286 361 K C -1.239 175.412 176.600 0.085 0.000 1.050 361 K CA -0.108 56.215 56.287 0.061 0.000 0.956 361 K CB 0.273 32.789 32.500 0.028 0.000 0.990 361 K HN 0.690 nan 8.250 nan 0.000 0.475 362 Y N 4.582 124.882 120.300 -0.000 0.000 2.436 362 Y HA 0.147 4.695 4.550 -0.004 0.000 0.336 362 Y C 0.533 176.433 175.900 0.000 0.000 1.049 362 Y CA -0.049 58.051 58.100 0.000 0.000 1.294 362 Y CB 0.815 39.276 38.460 0.001 0.000 1.179 362 Y HN 0.413 nan 8.280 nan 0.000 0.520 363 V N 3.491 123.078 119.914 -0.545 0.000 3.078 363 V HA 0.571 4.689 4.120 -0.004 0.000 0.344 363 V C 0.674 176.442 176.094 -0.542 0.000 1.409 363 V CA 0.301 62.371 62.300 -0.384 0.000 1.146 363 V CB -0.299 31.405 31.823 -0.199 0.000 1.126 363 V HN 0.850 nan 8.190 nan 0.000 0.513 364 G N 0.162 108.239 108.800 -1.204 0.000 2.543 364 G HA2 0.591 4.549 3.960 -0.004 0.000 0.267 364 G HA3 0.591 4.549 3.960 -0.004 0.000 0.267 364 G C -0.508 174.276 174.900 -0.193 0.000 1.406 364 G CA -0.427 44.237 45.100 -0.727 0.000 1.048 364 G HN 0.289 nan 8.290 nan 0.000 0.548 365 E N -1.015 119.223 120.200 0.062 0.000 2.254 365 E HA 0.607 4.954 4.350 -0.004 0.000 0.261 365 E C -0.499 176.238 176.600 0.228 0.000 1.051 365 E CA -0.377 56.103 56.400 0.132 0.000 0.902 365 E CB 1.904 31.646 29.700 0.070 0.000 1.168 365 E HN 0.225 nan 8.360 nan 0.000 0.423 366 L N 0.552 121.858 121.223 0.139 0.000 2.371 366 L HA 0.301 4.639 4.340 -0.004 0.000 0.262 366 L C -0.432 176.473 176.870 0.059 0.000 1.006 366 L CA -0.785 54.113 54.840 0.096 0.000 0.818 366 L CB 1.621 43.727 42.059 0.080 0.000 1.354 366 L HN 0.427 nan 8.230 nan 0.000 0.415 367 D N 0.777 121.202 120.400 0.042 0.000 2.723 367 D HA -0.130 4.508 4.640 -0.004 0.000 0.236 367 D C -0.392 175.932 176.300 0.039 0.000 1.138 367 D CA 0.516 54.537 54.000 0.034 0.000 0.676 367 D CB -0.958 39.858 40.800 0.027 0.000 1.069 367 D HN 0.081 nan 8.370 nan 0.000 0.430 368 V N 1.800 121.743 119.914 0.047 0.000 2.530 368 V HA 0.253 4.370 4.120 -0.004 0.000 0.282 368 V C -0.790 175.334 176.094 0.051 0.000 1.048 368 V CA -0.964 61.363 62.300 0.044 0.000 0.997 368 V CB 1.097 32.949 31.823 0.049 0.000 0.987 368 V HN 0.105 nan 8.190 nan 0.000 0.477 369 P HA 0.150 nan 4.420 nan 0.000 0.278 369 P C -1.135 176.204 177.300 0.064 0.000 1.238 369 P CA -0.461 62.672 63.100 0.054 0.000 0.794 369 P CB 0.617 32.334 31.700 0.028 0.000 0.955 370 Y N 2.986 123.289 120.300 0.005 0.000 2.613 370 Y HA 0.217 4.765 4.550 -0.004 0.000 0.354 370 Y C -0.237 175.665 175.900 0.004 0.000 1.063 370 Y CA -0.401 57.702 58.100 0.004 0.000 1.384 370 Y CB -0.049 38.413 38.460 0.003 0.000 1.199 370 Y HN 0.052 nan 8.280 nan 0.000 0.517 371 V N 9.527 129.203 119.914 -0.396 0.000 2.555 371 V HA 0.155 4.272 4.120 -0.004 0.000 0.286 371 V C -1.845 174.012 176.094 -0.396 0.000 1.044 371 V CA -1.713 60.415 62.300 -0.286 0.000 1.026 371 V CB 0.524 32.231 31.823 -0.193 0.000 0.981 371 V HN 0.721 nan 8.190 nan 0.000 0.480 372 P HA -0.011 nan 4.420 nan 0.000 0.265 372 P C 0.733 177.960 177.300 -0.123 0.000 1.187 372 P CA -0.157 62.884 63.100 -0.099 0.000 0.766 372 P CB 0.518 32.206 31.700 -0.020 0.000 0.820 373 L N 4.840 126.013 121.223 -0.084 0.000 2.034 373 L HA -0.259 4.079 4.340 -0.004 0.000 0.217 373 L C 2.008 178.850 176.870 -0.048 0.000 1.077 373 L CA 2.173 56.974 54.840 -0.064 0.000 0.769 373 L CB -1.222 40.830 42.059 -0.011 0.000 0.890 373 L HN 0.554 nan 8.230 nan 0.000 0.435 374 E N -0.997 119.185 120.200 -0.029 0.000 2.268 374 E HA -0.129 4.219 4.350 -0.004 0.000 0.195 374 E C 1.643 178.226 176.600 -0.029 0.000 0.995 374 E CA 0.940 57.327 56.400 -0.022 0.000 0.836 374 E CB -0.414 29.279 29.700 -0.011 0.000 0.763 374 E HN 0.536 nan 8.360 nan 0.000 0.491 375 A N 1.053 123.848 122.820 -0.041 0.000 2.251 375 A HA 0.122 4.439 4.320 -0.004 0.000 0.209 375 A C 0.847 178.402 177.584 -0.049 0.000 1.187 375 A CA -0.263 51.749 52.037 -0.041 0.000 0.823 375 A CB -0.123 18.851 19.000 -0.043 0.000 0.846 375 A HN 0.064 nan 8.150 nan 0.000 0.486 376 R N 0.000 120.466 120.500 -0.057 0.000 2.786 376 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 376 R CA 0.000 56.066 56.100 -0.056 0.000 0.921 376 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535