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 2e92_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKXXXNF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPXX XXXXSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MXXXXGFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKN 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 -0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 5 K N 1.244 121.644 120.400 -0.000 0.000 2.211 5 K HA -0.024 4.297 4.320 0.001 0.000 0.204 5 K C 1.747 178.347 176.600 0.000 0.000 1.047 5 K CA 1.099 57.386 56.287 -0.000 0.000 0.935 5 K CB 0.044 32.544 32.500 -0.000 0.000 0.728 5 K HN 0.173 nan 8.250 nan 0.000 0.452 6 M N 0.875 120.476 119.600 0.000 0.000 2.193 6 M HA -0.113 4.368 4.480 0.001 0.000 0.265 6 M C 1.418 177.719 176.300 0.001 0.000 1.071 6 M CA 1.670 56.970 55.300 0.000 0.000 1.140 6 M CB -0.234 32.367 32.600 0.000 0.000 1.369 6 M HN 0.159 nan 8.290 nan 0.000 0.423 7 E N 0.144 120.345 120.200 0.000 0.000 2.110 7 E HA -0.132 4.219 4.350 0.001 0.000 0.193 7 E C 1.953 178.553 176.600 0.001 0.000 0.988 7 E CA 1.172 57.573 56.400 0.000 0.000 0.804 7 E CB -0.055 29.645 29.700 0.000 0.000 0.745 7 E HN 0.628 nan 8.360 nan 0.000 0.458 8 A N 1.729 124.549 122.820 0.000 0.000 1.902 8 A HA -0.222 4.098 4.320 0.001 0.000 0.217 8 A C 1.956 179.541 177.584 0.001 0.000 1.181 8 A CA 1.426 53.463 52.037 0.001 0.000 0.623 8 A CB -0.240 18.761 19.000 0.000 0.000 0.818 8 A HN 0.054 nan 8.150 nan 0.000 0.443 9 K N -0.638 119.763 120.400 0.001 0.000 2.062 9 K HA -0.019 4.302 4.320 0.001 0.000 0.205 9 K C 1.772 178.373 176.600 0.003 0.000 1.051 9 K CA 1.062 57.350 56.287 0.002 0.000 0.941 9 K CB -0.287 32.214 32.500 0.002 0.000 0.719 9 K HN 0.359 nan 8.250 nan 0.000 0.440 10 I N 1.932 122.503 120.570 0.002 0.000 2.286 10 I HA -0.237 3.934 4.170 0.001 0.000 0.248 10 I C 2.008 178.127 176.117 0.002 0.000 1.115 10 I CA 1.540 62.841 61.300 0.003 0.000 1.392 10 I CB -1.020 36.981 38.000 0.002 0.000 1.065 10 I HN 0.203 nan 8.210 nan 0.000 0.418 11 D N 0.669 121.070 120.400 0.002 0.000 2.097 11 D HA -0.256 4.385 4.640 0.001 0.000 0.195 11 D C 2.228 178.529 176.300 0.002 0.000 0.989 11 D CA 1.313 55.314 54.000 0.001 0.000 0.827 11 D CB 0.024 40.825 40.800 0.001 0.000 0.966 11 D HN 0.387 nan 8.370 nan 0.000 0.456 12 E N -0.605 119.597 120.200 0.003 0.000 2.209 12 E HA -0.201 4.150 4.350 0.001 0.000 0.196 12 E C 1.957 178.560 176.600 0.005 0.000 0.993 12 E CA 0.534 56.936 56.400 0.003 0.000 0.819 12 E CB -0.087 29.615 29.700 0.003 0.000 0.745 12 E HN 0.271 nan 8.360 nan 0.000 0.477 13 L N 1.507 122.734 121.223 0.006 0.000 2.007 13 L HA -0.089 4.252 4.340 0.001 0.000 0.205 13 L C 2.406 179.281 176.870 0.007 0.000 1.073 13 L CA 1.783 56.628 54.840 0.008 0.000 0.744 13 L CB -0.564 41.499 42.059 0.008 0.000 0.898 13 L HN 0.421 nan 8.230 nan 0.000 0.435 14 I N -3.390 117.183 120.570 0.005 0.000 2.614 14 I HA -0.128 4.042 4.170 0.001 0.000 0.258 14 I C 1.445 177.563 176.117 0.002 0.000 1.189 14 I CA 1.315 62.617 61.300 0.003 0.000 1.462 14 I CB -0.642 37.358 38.000 0.001 0.000 1.092 14 I HN 0.286 nan 8.210 nan 0.000 0.442 15 N N 1.710 120.411 118.700 0.002 0.000 2.322 15 N HA 0.138 4.878 4.740 0.001 0.000 0.194 15 N C -0.240 175.271 175.510 0.003 0.000 1.126 15 N CA 0.096 53.147 53.050 0.001 0.000 0.845 15 N CB 0.155 38.643 38.487 0.001 0.000 0.976 15 N HN 0.519 nan 8.380 nan 0.000 0.475 16 N N 0.384 119.088 118.700 0.006 0.000 2.453 16 N HA 0.174 4.915 4.740 0.001 0.000 0.290 16 N C -1.064 174.452 175.510 0.011 0.000 1.250 16 N CA -0.491 52.564 53.050 0.009 0.000 0.815 16 N CB 1.563 40.057 38.487 0.012 0.000 1.381 16 N HN -0.087 nan 8.380 nan 0.000 0.510 17 D N 1.299 121.708 120.400 0.014 0.000 2.362 17 D HA 0.192 4.833 4.640 0.001 0.000 0.242 17 D C -1.857 174.460 176.300 0.028 0.000 1.132 17 D CA -0.586 53.424 54.000 0.016 0.000 0.907 17 D CB 0.217 41.028 40.800 0.018 0.000 1.195 17 D HN 0.253 nan 8.370 nan 0.000 0.429 18 P HA -0.004 nan 4.420 nan 0.000 0.264 18 P C -0.387 176.970 177.300 0.095 0.000 1.193 18 P CA -0.223 62.907 63.100 0.049 0.000 0.763 18 P CB 0.442 32.159 31.700 0.028 0.000 0.810 19 V N 4.746 124.723 119.914 0.105 0.000 2.637 19 V HA 0.123 4.244 4.120 0.001 0.000 0.296 19 V C 0.259 176.507 176.094 0.257 0.000 1.046 19 V CA 0.148 62.525 62.300 0.130 0.000 1.066 19 V CB 0.251 32.118 31.823 0.073 0.000 0.968 19 V HN 0.686 nan 8.190 nan 0.000 0.483 20 W N 4.696 125.989 121.300 -0.011 0.000 3.211 20 W HA 0.523 5.183 4.660 0.001 0.000 0.335 20 W C -0.364 176.150 176.519 -0.008 0.000 1.113 20 W CA -0.625 56.712 57.345 -0.013 0.000 1.235 20 W CB 2.301 31.756 29.460 -0.008 0.000 1.365 20 W HN 0.688 nan 8.180 nan 0.000 0.476 21 S N 1.935 117.281 115.700 -0.591 0.000 2.681 21 S HA 0.284 4.754 4.470 0.001 0.000 0.299 21 S C 0.791 175.096 174.600 -0.492 0.000 1.113 21 S CA -0.047 57.911 58.200 -0.404 0.000 1.013 21 S CB 1.858 64.874 63.200 -0.307 0.000 1.076 21 S HN 0.492 nan 8.310 nan 0.000 0.534 22 S N 0.379 115.942 115.700 -0.229 0.000 2.382 22 S HA -0.177 4.294 4.470 0.001 0.000 0.228 22 S C 1.822 176.312 174.600 -0.184 0.000 1.027 22 S CA 1.674 59.790 58.200 -0.141 0.000 0.991 22 S CB -0.722 62.439 63.200 -0.065 0.000 0.823 22 S HN 0.770 nan 8.310 nan 0.000 0.469 23 Q N 0.439 120.113 119.800 -0.211 0.000 2.050 23 Q HA -0.093 4.248 4.340 0.001 0.000 0.202 23 Q C 2.086 177.916 176.000 -0.283 0.000 0.980 23 Q CA 1.587 57.275 55.803 -0.192 0.000 0.840 23 Q CB -0.221 28.420 28.738 -0.162 0.000 0.898 23 Q HN 0.542 nan 8.270 nan 0.000 0.424 24 N N 0.660 119.046 118.700 -0.523 0.000 2.104 24 N HA -0.199 4.542 4.740 0.001 0.000 0.190 24 N C 1.640 176.807 175.510 -0.572 0.000 1.024 24 N CA 1.228 53.811 53.050 -0.779 0.000 0.853 24 N CB -0.274 37.226 38.487 -1.645 0.000 1.008 24 N HN 0.213 nan 8.380 nan 0.000 0.424 25 E N 0.697 120.601 120.200 -0.494 0.000 2.160 25 E HA -0.059 4.292 4.350 0.001 0.000 0.195 25 E C 1.872 178.523 176.600 0.085 0.000 0.991 25 E CA 0.917 57.398 56.400 0.134 0.000 0.810 25 E CB -0.316 29.516 29.700 0.221 0.000 0.742 25 E HN 0.103 nan 8.360 nan 0.000 0.466 26 S N -0.962 114.718 115.700 -0.033 0.000 2.387 26 S HA 0.034 4.505 4.470 0.001 0.000 0.226 26 S C 1.718 176.313 174.600 -0.008 0.000 1.026 26 S CA 0.667 58.863 58.200 -0.005 0.000 0.972 26 S CB -0.167 63.016 63.200 -0.027 0.000 0.814 26 S HN 0.277 nan 8.310 nan 0.000 0.477 27 L N 0.546 121.745 121.223 -0.041 0.000 1.976 27 L HA -0.117 4.224 4.340 0.001 0.000 0.209 27 L C 2.206 179.067 176.870 -0.014 0.000 1.071 27 L CA 1.082 55.905 54.840 -0.029 0.000 0.746 27 L CB -0.601 41.430 42.059 -0.047 0.000 0.890 27 L HN 0.293 nan 8.230 nan 0.000 0.432 28 I N -0.239 120.350 120.570 0.032 0.000 2.530 28 I HA -0.252 3.919 4.170 0.001 0.000 0.257 28 I C 2.462 178.598 176.117 0.032 0.000 1.179 28 I CA 1.267 62.588 61.300 0.035 0.000 1.440 28 I CB -0.387 37.657 38.000 0.074 0.000 1.087 28 I HN 0.103 nan 8.210 nan 0.000 0.440 29 S N -0.561 115.172 115.700 0.055 0.000 2.496 29 S HA -0.041 4.430 4.470 0.001 0.000 0.224 29 S C 1.826 176.420 174.600 -0.010 0.000 0.996 29 S CA 0.195 58.440 58.200 0.075 0.000 0.927 29 S CB -0.041 63.222 63.200 0.105 0.000 0.774 29 S HN 0.400 nan 8.310 nan 0.000 0.524 30 K N 1.368 121.681 120.400 -0.145 0.000 2.107 30 K HA -0.174 4.146 4.320 0.001 0.000 0.211 30 K C -0.987 175.183 176.600 -0.715 0.000 1.049 30 K CA 1.762 57.825 56.287 -0.374 0.000 0.927 30 K CB -1.106 31.104 32.500 -0.483 0.000 0.714 30 K HN 0.309 nan 8.250 nan 0.000 0.452 31 P HA -0.140 nan 4.420 nan 0.000 0.218 31 P C 0.967 178.229 177.300 -0.063 0.000 1.152 31 P CA 0.907 63.700 63.100 -0.512 0.000 0.826 31 P CB 0.021 31.562 31.700 -0.264 0.000 0.790 32 Y N 0.573 120.820 120.300 -0.087 0.000 2.184 32 Y HA -0.142 4.409 4.550 0.002 0.000 0.290 32 Y C 1.983 177.905 175.900 0.037 0.000 1.129 32 Y CA 1.474 59.575 58.100 0.001 0.000 1.144 32 Y CB -0.661 37.809 38.460 0.016 0.000 0.995 32 Y HN -0.151 nan 8.280 nan 0.000 0.513 33 N N -0.488 118.339 118.700 0.212 0.000 2.166 33 N HA -0.246 4.495 4.740 0.001 0.000 0.186 33 N C 1.950 177.517 175.510 0.095 0.000 1.019 33 N CA 1.557 54.700 53.050 0.154 0.000 0.856 33 N CB -0.861 37.712 38.487 0.144 0.000 0.993 33 N HN 0.548 nan 8.380 nan 0.000 0.426 34 H N 0.769 119.861 119.070 0.036 0.000 2.387 34 H HA -0.037 4.519 4.556 0.001 0.000 0.299 34 H C 1.906 177.252 175.328 0.030 0.000 1.099 34 H CA 0.959 57.070 56.048 0.104 0.000 1.315 34 H CB -0.184 29.760 29.762 0.303 0.000 1.380 34 H HN 0.221 nan 8.280 nan 0.000 0.513 35 I N 0.513 121.128 120.570 0.074 0.000 3.251 35 I HA -0.120 4.051 4.170 0.001 0.000 0.277 35 I C 1.814 177.855 176.117 -0.127 0.000 1.268 35 I CA 0.166 61.448 61.300 -0.030 0.000 1.449 35 I CB -0.009 37.960 38.000 -0.052 0.000 1.083 35 I HN 0.182 nan 8.210 nan 0.000 0.464 36 L N 0.236 121.372 121.223 -0.146 0.000 2.291 36 L HA -0.123 4.218 4.340 0.001 0.000 0.214 36 L C 1.972 178.810 176.870 -0.053 0.000 1.120 36 L CA 0.768 55.550 54.840 -0.098 0.000 0.799 36 L CB -0.328 41.708 42.059 -0.039 0.000 0.925 36 L HN 0.295 nan 8.230 nan 0.000 0.446 37 L N -0.505 120.670 121.223 -0.080 0.000 2.633 37 L HA -0.075 4.266 4.340 0.001 0.000 0.235 37 L C 1.425 178.265 176.870 -0.051 0.000 1.163 37 L CA 0.448 55.247 54.840 -0.069 0.000 0.859 37 L CB -0.807 41.182 42.059 -0.116 0.000 0.973 37 L HN 0.206 nan 8.230 nan 0.000 0.451 43 F N 1.688 121.632 119.950 -0.009 0.000 2.416 43 F HA 0.215 4.743 4.527 0.001 0.000 0.296 43 F C 2.480 178.264 175.800 -0.027 0.000 1.099 43 F CA 0.684 58.684 58.000 0.000 0.000 1.427 43 F CB 0.149 39.163 39.000 0.023 0.000 1.079 43 F HN -0.085 nan 8.300 nan 0.000 0.536 44 R N 0.553 121.110 120.500 0.095 0.000 2.062 44 R HA -0.091 4.250 4.340 0.001 0.000 0.229 44 R C 2.101 178.384 176.300 -0.028 0.000 1.128 44 R CA 1.027 57.104 56.100 -0.039 0.000 0.960 44 R CB -0.871 29.328 30.300 -0.170 0.000 0.855 44 R HN 0.212 nan 8.270 nan 0.000 0.432 45 L N 1.152 122.359 121.223 -0.026 0.000 2.042 45 L HA -0.165 4.176 4.340 0.001 0.000 0.210 45 L C 1.757 178.615 176.870 -0.020 0.000 1.076 45 L CA 2.215 57.039 54.840 -0.027 0.000 0.749 45 L CB -0.938 41.101 42.059 -0.034 0.000 0.893 45 L HN 0.333 nan 8.230 nan 0.000 0.432 46 N N -0.993 117.690 118.700 -0.028 0.000 2.166 46 N HA -0.231 4.509 4.740 0.001 0.000 0.186 46 N C 1.808 177.336 175.510 0.030 0.000 1.019 46 N CA 1.472 54.511 53.050 -0.018 0.000 0.856 46 N CB -0.311 38.144 38.487 -0.054 0.000 0.993 46 N HN 0.366 nan 8.380 nan 0.000 0.426 47 L N 0.393 121.650 121.223 0.056 0.000 2.083 47 L HA 0.045 4.386 4.340 0.001 0.000 0.209 47 L C 1.834 178.743 176.870 0.065 0.000 1.083 47 L CA 1.367 56.258 54.840 0.085 0.000 0.752 47 L CB -0.374 41.743 42.059 0.096 0.000 0.899 47 L HN 0.296 nan 8.230 nan 0.000 0.433 48 I N -2.061 118.528 120.570 0.032 0.000 2.202 48 I HA -0.258 3.913 4.170 0.001 0.000 0.242 48 I C 2.335 178.469 176.117 0.028 0.000 1.091 48 I CA 1.075 62.391 61.300 0.026 0.000 1.368 48 I CB -0.513 37.491 38.000 0.007 0.000 1.058 48 I HN 0.049 nan 8.210 nan 0.000 0.410 49 V N 0.786 120.710 119.914 0.018 0.000 2.214 49 V HA -0.334 3.787 4.120 0.001 0.000 0.247 49 V C 2.619 178.727 176.094 0.024 0.000 1.051 49 V CA 1.910 64.218 62.300 0.013 0.000 1.003 49 V CB -0.826 30.997 31.823 0.001 0.000 0.635 49 V HN 0.457 nan 8.190 nan 0.000 0.447 50 Q N -0.481 119.338 119.800 0.032 0.000 2.062 50 Q HA -0.229 4.112 4.340 0.001 0.000 0.209 50 Q C 2.169 178.198 176.000 0.047 0.000 0.996 50 Q CA 2.226 58.053 55.803 0.041 0.000 0.859 50 Q CB -0.721 28.053 28.738 0.060 0.000 0.920 50 Q HN 0.653 nan 8.270 nan 0.000 0.415 51 I N 0.986 121.597 120.570 0.069 0.000 2.335 51 I HA -0.267 3.904 4.170 0.001 0.000 0.251 51 I C 2.207 178.351 176.117 0.046 0.000 1.129 51 I CA 0.908 62.252 61.300 0.074 0.000 1.402 51 I CB -0.474 37.588 38.000 0.104 0.000 1.069 51 I HN 0.341 nan 8.210 nan 0.000 0.424 52 N N 1.361 120.083 118.700 0.037 0.000 2.443 52 N HA -0.155 4.585 4.740 0.001 0.000 0.184 52 N C 1.533 177.054 175.510 0.018 0.000 1.037 52 N CA 0.406 53.472 53.050 0.026 0.000 0.896 52 N CB 0.110 38.610 38.487 0.022 0.000 0.959 52 N HN 0.362 nan 8.380 nan 0.000 0.442 53 R N -0.135 120.374 120.500 0.014 0.000 2.357 53 R HA 0.003 4.344 4.340 0.001 0.000 0.202 53 R C 0.951 177.252 176.300 0.002 0.000 1.047 53 R CA 0.293 56.396 56.100 0.006 0.000 1.034 53 R CB 0.308 30.610 30.300 0.003 0.000 0.875 53 R HN 0.170 nan 8.270 nan 0.000 0.473 54 V N -0.845 119.073 119.914 0.006 0.000 3.480 54 V HA 0.053 4.174 4.120 0.001 0.000 0.263 54 V C 1.353 177.453 176.094 0.010 0.000 1.442 54 V CA 0.375 62.676 62.300 0.002 0.000 1.053 54 V CB 0.608 32.430 31.823 -0.002 0.000 0.846 54 V HN 0.163 nan 8.190 nan 0.000 0.440 55 M N -0.669 118.941 119.600 0.017 0.000 2.567 55 M HA 0.339 4.819 4.480 0.001 0.000 0.261 55 M C 0.504 176.813 176.300 0.016 0.000 1.180 55 M CA 0.332 55.644 55.300 0.020 0.000 1.143 55 M CB -0.614 32.002 32.600 0.028 0.000 1.319 55 M HN 0.385 nan 8.290 nan 0.000 0.490 56 N N 2.380 121.088 118.700 0.014 0.000 2.714 56 N HA -0.158 4.583 4.740 0.001 0.000 0.253 56 N C -0.814 174.703 175.510 0.013 0.000 1.024 56 N CA 0.440 53.497 53.050 0.011 0.000 0.726 56 N CB -1.823 36.669 38.487 0.008 0.000 0.908 56 N HN 0.404 nan 8.380 nan 0.000 0.542 57 L N 0.838 122.070 121.223 0.015 0.000 2.375 57 L HA 0.403 4.744 4.340 0.001 0.000 0.271 57 L C -1.401 175.476 176.870 0.012 0.000 1.107 57 L CA -1.614 53.235 54.840 0.015 0.000 0.806 57 L CB 0.413 42.483 42.059 0.019 0.000 1.146 57 L HN -0.074 nan 8.230 nan 0.000 0.447 58 P HA 0.075 nan 4.420 nan 0.000 0.271 58 P C -0.069 177.236 177.300 0.008 0.000 1.226 58 P CA -0.253 62.852 63.100 0.008 0.000 0.765 58 P CB 0.840 32.544 31.700 0.008 0.000 0.835 59 K N 1.869 122.273 120.400 0.007 0.000 2.184 59 K HA -0.239 4.082 4.320 0.001 0.000 0.210 59 K C 1.244 177.848 176.600 0.006 0.000 1.048 59 K CA 2.006 58.297 56.287 0.006 0.000 0.931 59 K CB -0.239 32.263 32.500 0.004 0.000 0.718 59 K HN 0.521 nan 8.250 nan 0.000 0.465 60 D N 0.285 120.688 120.400 0.006 0.000 2.097 60 D HA -0.183 4.457 4.640 0.001 0.000 0.195 60 D C 2.001 178.306 176.300 0.007 0.000 0.989 60 D CA 1.169 55.172 54.000 0.005 0.000 0.827 60 D CB -0.174 40.628 40.800 0.004 0.000 0.966 60 D HN 0.323 nan 8.370 nan 0.000 0.456 61 Q N -0.098 119.708 119.800 0.009 0.000 2.119 61 Q HA -0.112 4.228 4.340 0.001 0.000 0.201 61 Q C 2.217 178.226 176.000 0.015 0.000 0.972 61 Q CA 0.537 56.348 55.803 0.013 0.000 0.847 61 Q CB -0.051 28.696 28.738 0.015 0.000 0.903 61 Q HN 0.101 nan 8.270 nan 0.000 0.433 62 L N 0.073 121.304 121.223 0.014 0.000 2.201 62 L HA -0.069 4.272 4.340 0.001 0.000 0.212 62 L C 2.017 178.895 176.870 0.014 0.000 1.105 62 L CA 1.690 56.539 54.840 0.015 0.000 0.775 62 L CB -0.449 41.618 42.059 0.013 0.000 0.913 62 L HN 0.209 nan 8.230 nan 0.000 0.440 63 A N -0.396 122.431 122.820 0.011 0.000 1.898 63 A HA -0.136 4.185 4.320 0.001 0.000 0.216 63 A C 2.222 179.814 177.584 0.014 0.000 1.181 63 A CA 1.823 53.867 52.037 0.011 0.000 0.620 63 A CB -0.691 18.315 19.000 0.009 0.000 0.819 63 A HN 0.452 nan 8.150 nan 0.000 0.442 64 I N -0.585 119.993 120.570 0.013 0.000 2.252 64 I HA -0.190 3.981 4.170 0.001 0.000 0.245 64 I C 2.346 178.476 176.117 0.021 0.000 1.102 64 I CA 0.952 62.260 61.300 0.013 0.000 1.385 64 I CB -0.400 37.606 38.000 0.009 0.000 1.064 64 I HN 0.136 nan 8.210 nan 0.000 0.414 65 V N 0.164 120.092 119.914 0.024 0.000 2.287 65 V HA -0.329 3.792 4.120 0.001 0.000 0.248 65 V C 2.669 178.782 176.094 0.031 0.000 1.053 65 V CA 2.345 64.664 62.300 0.032 0.000 1.027 65 V CB -0.532 31.309 31.823 0.030 0.000 0.646 65 V HN 0.461 nan 8.190 nan 0.000 0.447 66 S N -0.975 114.739 115.700 0.022 0.000 2.359 66 S HA -0.301 4.170 4.470 0.001 0.000 0.224 66 S C 2.033 176.652 174.600 0.031 0.000 1.035 66 S CA 2.179 60.390 58.200 0.018 0.000 1.018 66 S CB -0.227 62.980 63.200 0.012 0.000 0.876 66 S HN 0.707 nan 8.310 nan 0.000 0.448 67 Q N 0.199 120.019 119.800 0.034 0.000 2.084 67 Q HA -0.054 4.287 4.340 0.001 0.000 0.202 67 Q C 2.214 178.249 176.000 0.058 0.000 0.978 67 Q CA 1.845 57.674 55.803 0.044 0.000 0.844 67 Q CB -0.317 28.438 28.738 0.027 0.000 0.898 67 Q HN 0.588 nan 8.270 nan 0.000 0.426 68 I N -0.176 120.427 120.570 0.055 0.000 2.163 68 I HA -0.295 3.876 4.170 0.001 0.000 0.243 68 I C 2.145 178.331 176.117 0.115 0.000 1.085 68 I CA 0.985 62.336 61.300 0.085 0.000 1.347 68 I CB -0.254 37.798 38.000 0.086 0.000 1.044 68 I HN 0.064 nan 8.210 nan 0.000 0.408 69 V N 0.352 120.315 119.914 0.081 0.000 2.358 69 V HA -0.223 3.898 4.120 0.001 0.000 0.246 69 V C 2.453 178.603 176.094 0.093 0.000 1.047 69 V CA 1.629 63.967 62.300 0.063 0.000 1.035 69 V CB -0.607 31.218 31.823 0.002 0.000 0.658 69 V HN 0.378 nan 8.190 nan 0.000 0.452 70 E N 0.068 120.324 120.200 0.094 0.000 2.153 70 E HA -0.139 4.212 4.350 0.001 0.000 0.194 70 E C 2.153 178.900 176.600 0.246 0.000 0.988 70 E CA 1.014 57.498 56.400 0.141 0.000 0.811 70 E CB -0.335 29.440 29.700 0.125 0.000 0.746 70 E HN 0.512 nan 8.360 nan 0.000 0.466 71 L N -0.029 121.334 121.223 0.232 0.000 2.056 71 L HA -0.122 4.218 4.340 0.001 0.000 0.207 71 L C 2.478 179.514 176.870 0.276 0.000 1.078 71 L CA 0.715 55.718 54.840 0.271 0.000 0.749 71 L CB -0.304 41.822 42.059 0.110 0.000 0.901 71 L HN 0.112 nan 8.230 nan 0.000 0.433 72 L N -1.227 120.144 121.223 0.246 0.000 2.027 72 L HA -0.244 4.097 4.340 0.001 0.000 0.206 72 L C 2.642 179.642 176.870 0.217 0.000 1.074 72 L CA 1.225 56.228 54.840 0.270 0.000 0.745 72 L CB -0.605 41.549 42.059 0.158 0.000 0.898 72 L HN 0.304 nan 8.230 nan 0.000 0.433 73 H N 0.263 119.379 119.070 0.077 0.000 2.321 73 H HA -0.135 4.422 4.556 0.001 0.000 0.300 73 H C 2.197 177.543 175.328 0.029 0.000 1.087 73 H CA 1.950 58.008 56.048 0.018 0.000 1.319 73 H CB 0.166 29.908 29.762 -0.034 0.000 1.379 73 H HN 0.201 nan 8.280 nan 0.000 0.501 74 N N -0.187 118.576 118.700 0.105 0.000 2.106 74 N HA -0.120 4.621 4.740 0.001 0.000 0.188 74 N C 2.106 177.582 175.510 -0.058 0.000 1.029 74 N CA 1.373 54.400 53.050 -0.039 0.000 0.848 74 N CB -0.418 37.959 38.487 -0.183 0.000 1.007 74 N HN 0.286 nan 8.380 nan 0.000 0.423 75 S N 0.755 116.487 115.700 0.053 0.000 2.359 75 S HA -0.131 4.340 4.470 0.001 0.000 0.224 75 S C 2.210 176.719 174.600 -0.153 0.000 1.035 75 S CA 1.577 59.721 58.200 -0.093 0.000 1.018 75 S CB -0.367 62.622 63.200 -0.351 0.000 0.876 75 S HN 0.603 nan 8.310 nan 0.000 0.448 76 S N 1.830 117.504 115.700 -0.043 0.000 2.423 76 S HA 0.053 4.524 4.470 0.001 0.000 0.231 76 S C 1.774 176.321 174.600 -0.089 0.000 1.014 76 S CA 0.695 58.893 58.200 -0.004 0.000 0.965 76 S CB -0.631 62.586 63.200 0.029 0.000 0.785 76 S HN 0.418 nan 8.310 nan 0.000 0.495 77 L N 0.509 121.640 121.223 -0.153 0.000 2.109 77 L HA 0.047 4.388 4.340 0.001 0.000 0.207 77 L C 2.600 179.441 176.870 -0.049 0.000 1.086 77 L CA 0.901 55.665 54.840 -0.126 0.000 0.760 77 L CB -0.655 41.303 42.059 -0.169 0.000 0.910 77 L HN 0.320 nan 8.230 nan 0.000 0.437 78 L N -0.218 120.978 121.223 -0.045 0.000 2.042 78 L HA -0.250 4.091 4.340 0.001 0.000 0.210 78 L C 2.477 179.355 176.870 0.014 0.000 1.076 78 L CA 1.490 56.336 54.840 0.009 0.000 0.749 78 L CB -0.332 41.729 42.059 0.005 0.000 0.893 78 L HN 0.208 nan 8.230 nan 0.000 0.432 79 I N -0.363 120.191 120.570 -0.027 0.000 2.353 79 I HA -0.271 3.900 4.170 0.001 0.000 0.248 79 I C 2.119 178.217 176.117 -0.031 0.000 1.119 79 I CA 1.339 62.624 61.300 -0.025 0.000 1.417 79 I CB -0.251 37.745 38.000 -0.005 0.000 1.078 79 I HN 0.238 nan 8.210 nan 0.000 0.421 80 D N 0.781 121.164 120.400 -0.028 0.000 2.149 80 D HA -0.228 4.412 4.640 0.001 0.000 0.198 80 D C 1.707 177.997 176.300 -0.015 0.000 0.990 80 D CA 1.346 55.331 54.000 -0.026 0.000 0.839 80 D CB 0.103 40.887 40.800 -0.027 0.000 0.948 80 D HN 0.244 nan 8.370 nan 0.000 0.460 81 D N -0.265 120.143 120.400 0.014 0.000 2.149 81 D HA -0.078 4.563 4.640 0.001 0.000 0.201 81 D C 2.217 178.469 176.300 -0.081 0.000 0.972 81 D CA 0.503 54.544 54.000 0.068 0.000 0.835 81 D CB -0.081 40.839 40.800 0.200 0.000 0.966 81 D HN 0.391 nan 8.370 nan 0.000 0.476 82 I N 1.294 121.716 120.570 -0.247 0.000 2.226 82 I HA -0.226 3.945 4.170 0.001 0.000 0.245 82 I C 2.128 178.098 176.117 -0.246 0.000 1.100 82 I CA 1.160 62.154 61.300 -0.511 0.000 1.374 82 I CB -0.145 37.669 38.000 -0.311 0.000 1.057 82 I HN -0.059 nan 8.210 nan 0.000 0.413 83 E N 0.366 120.491 120.200 -0.125 0.000 2.204 83 E HA -0.179 4.172 4.350 0.001 0.000 0.194 83 E C 0.735 177.302 176.600 -0.055 0.000 0.989 83 E CA 0.909 57.265 56.400 -0.073 0.000 0.824 83 E CB 0.027 29.702 29.700 -0.041 0.000 0.756 83 E HN 0.479 nan 8.360 nan 0.000 0.477 84 D N -0.042 120.330 120.400 -0.047 0.000 2.395 84 D HA 0.000 4.641 4.640 0.001 0.000 0.213 84 D C -0.168 176.119 176.300 -0.020 0.000 1.110 84 D CA -0.046 53.942 54.000 -0.021 0.000 0.835 84 D CB 0.109 40.910 40.800 0.001 0.000 0.965 84 D HN -0.055 nan 8.370 nan 0.000 0.505 85 N N 0.905 119.577 118.700 -0.048 0.000 2.714 85 N HA -0.216 4.525 4.740 0.001 0.000 0.253 85 N C -0.876 174.668 175.510 0.056 0.000 1.024 85 N CA 0.646 53.689 53.050 -0.011 0.000 0.726 85 N CB -1.072 37.404 38.487 -0.018 0.000 0.908 85 N HN 0.235 nan 8.380 nan 0.000 0.542 86 A N 1.050 123.940 122.820 0.117 0.000 2.289 86 A HA 0.556 4.876 4.320 0.001 0.000 0.298 86 A C -0.896 176.729 177.584 0.068 0.000 1.208 86 A CA -0.950 51.134 52.037 0.078 0.000 0.845 86 A CB 0.960 19.998 19.000 0.064 0.000 1.125 86 A HN 0.278 nan 8.150 nan 0.000 0.517 87 P HA 0.121 nan 4.420 nan 0.000 0.235 87 P C -0.113 177.105 177.300 -0.136 0.000 1.177 87 P CA 0.659 63.694 63.100 -0.109 0.000 0.785 87 P CB 0.301 31.926 31.700 -0.125 0.000 0.885 88 L N -0.682 120.465 121.223 -0.126 0.000 2.393 88 L HA 0.606 4.947 4.340 0.001 0.000 0.260 88 L C -0.202 176.642 176.870 -0.043 0.000 1.002 88 L CA -1.078 53.699 54.840 -0.104 0.000 0.818 88 L CB 2.776 44.726 42.059 -0.182 0.000 1.369 88 L HN -0.308 nan 8.230 nan 0.000 0.412 89 R N 1.904 122.401 120.500 -0.004 0.000 2.713 89 R HA 0.453 4.794 4.340 0.001 0.000 0.282 89 R C -0.856 175.465 176.300 0.034 0.000 1.472 89 R CA -0.672 55.444 56.100 0.026 0.000 1.060 89 R CB 0.474 30.799 30.300 0.042 0.000 1.237 89 R HN 0.493 nan 8.270 nan 0.000 0.484 90 R N 3.151 123.677 120.500 0.044 0.000 3.423 90 R HA -0.160 4.181 4.340 0.001 0.000 0.271 90 R C 0.946 177.275 176.300 0.047 0.000 1.093 90 R CA 1.435 57.566 56.100 0.051 0.000 0.730 90 R CB -1.838 28.489 30.300 0.045 0.000 1.190 90 R HN 1.299 nan 8.270 nan 0.000 0.437 91 G N -1.929 106.903 108.800 0.054 0.000 2.396 91 G HA2 -0.413 3.547 3.960 0.001 0.000 0.242 91 G HA3 -0.413 3.547 3.960 0.001 0.000 0.242 91 G C 0.192 175.109 174.900 0.029 0.000 1.069 91 G CA 0.533 45.667 45.100 0.057 0.000 0.633 91 G HN 0.447 nan 8.290 nan 0.000 0.517 92 Q N 0.987 120.798 119.800 0.019 0.000 2.260 92 Q HA 0.654 4.995 4.340 0.001 0.000 0.238 92 Q C 0.508 176.530 176.000 0.037 0.000 0.948 92 Q CA 0.227 56.043 55.803 0.022 0.000 0.895 92 Q CB 0.827 29.559 28.738 -0.010 0.000 1.218 92 Q HN 0.213 nan 8.270 nan 0.000 0.470 93 T N 1.825 116.412 114.554 0.054 0.000 2.888 93 T HA 0.164 4.515 4.350 0.001 0.000 0.301 93 T C -0.152 174.567 174.700 0.030 0.000 1.001 93 T CA -0.205 61.893 62.100 -0.003 0.000 1.147 93 T CB 0.022 68.865 68.868 -0.042 0.000 0.931 93 T HN 0.724 nan 8.240 nan 0.000 0.541 94 T N 1.907 116.399 114.554 -0.103 0.000 2.903 94 T HA 0.093 4.444 4.350 0.001 0.000 0.314 94 T C 1.661 176.193 174.700 -0.280 0.000 1.078 94 T CA -0.712 61.309 62.100 -0.132 0.000 1.114 94 T CB 0.607 69.343 68.868 -0.221 0.000 0.987 94 T HN 0.398 nan 8.240 nan 0.000 0.548 95 S N 1.441 117.048 115.700 -0.155 0.000 2.359 95 S HA -0.189 4.282 4.470 0.001 0.000 0.224 95 S C 1.823 176.397 174.600 -0.043 0.000 1.035 95 S CA 1.852 59.976 58.200 -0.127 0.000 1.018 95 S CB -0.811 62.460 63.200 0.118 0.000 0.876 95 S HN 1.067 nan 8.310 nan 0.000 0.448 96 H N 0.867 119.947 119.070 0.018 0.000 2.457 96 H HA 0.081 4.638 4.556 0.001 0.000 0.297 96 H C 1.670 176.978 175.328 -0.032 0.000 1.092 96 H CA 1.184 57.244 56.048 0.019 0.000 1.309 96 H CB -0.554 29.214 29.762 0.011 0.000 1.382 96 H HN 0.307 nan 8.280 nan 0.000 0.535 97 L N -0.233 120.742 121.223 -0.414 0.000 2.313 97 L HA 0.022 4.362 4.340 0.001 0.000 0.214 97 L C 1.946 178.665 176.870 -0.251 0.000 1.119 97 L CA 0.691 55.369 54.840 -0.271 0.000 0.809 97 L CB -0.124 41.741 42.059 -0.323 0.000 0.933 97 L HN 0.361 nan 8.230 nan 0.000 0.449 98 I N -1.603 118.744 120.570 -0.372 0.000 2.512 98 I HA -0.121 4.050 4.170 0.001 0.000 0.247 98 I C 1.695 177.452 176.117 -0.600 0.000 1.094 98 I CA 1.034 61.988 61.300 -0.577 0.000 1.427 98 I CB -0.036 37.387 38.000 -0.962 0.000 1.149 98 I HN 0.019 nan 8.210 nan 0.000 0.438 99 F N 1.077 120.966 119.950 -0.101 0.000 2.754 99 F HA 0.415 4.944 4.527 0.002 0.000 0.297 99 F C 1.212 177.005 175.800 -0.012 0.000 1.122 99 F CA 0.298 58.271 58.000 -0.045 0.000 1.400 99 F CB -0.133 38.845 39.000 -0.036 0.000 1.117 99 F HN 0.113 nan 8.300 nan 0.000 0.587 100 G N 0.143 109.015 108.800 0.120 0.000 2.663 100 G HA2 -0.142 3.819 3.960 0.001 0.000 0.686 100 G HA3 -0.142 3.819 3.960 0.001 0.000 0.686 100 G C 0.278 175.262 174.900 0.140 0.000 1.246 100 G CA -0.624 44.540 45.100 0.106 0.000 0.795 100 G HN -0.123 nan 8.290 nan 0.000 0.627 101 V N 2.072 122.052 119.914 0.109 0.000 2.295 101 V HA -0.096 4.025 4.120 0.001 0.000 0.246 101 V C 0.616 176.747 176.094 0.062 0.000 1.049 101 V CA 2.913 65.259 62.300 0.077 0.000 1.024 101 V CB -1.125 30.710 31.823 0.021 0.000 0.648 101 V HN 0.650 nan 8.190 nan 0.000 0.447 102 P HA -0.133 nan 4.420 nan 0.000 0.213 102 P C 2.058 179.392 177.300 0.055 0.000 1.170 102 P CA 1.997 65.126 63.100 0.048 0.000 0.902 102 P CB -0.140 31.586 31.700 0.043 0.000 0.789 103 S N -1.145 114.597 115.700 0.071 0.000 2.382 103 S HA -0.137 4.334 4.470 0.001 0.000 0.228 103 S C 1.933 176.567 174.600 0.057 0.000 1.027 103 S CA 1.888 60.125 58.200 0.063 0.000 0.991 103 S CB -1.439 61.811 63.200 0.083 0.000 0.823 103 S HN 0.291 nan 8.310 nan 0.000 0.469 104 T N 2.394 117.001 114.554 0.088 0.000 2.746 104 T HA 0.046 4.397 4.350 0.001 0.000 0.267 104 T C 1.729 176.462 174.700 0.054 0.000 1.039 104 T CA 0.990 63.141 62.100 0.085 0.000 1.142 104 T CB -0.341 68.614 68.868 0.145 0.000 0.866 104 T HN 0.310 nan 8.240 nan 0.000 0.444 105 I N 1.537 122.135 120.570 0.048 0.000 2.202 105 I HA -0.167 4.004 4.170 0.001 0.000 0.242 105 I C 2.741 178.885 176.117 0.045 0.000 1.091 105 I CA 1.009 62.330 61.300 0.035 0.000 1.368 105 I CB -0.350 37.671 38.000 0.036 0.000 1.058 105 I HN 0.297 nan 8.210 nan 0.000 0.410 106 N N 0.443 119.174 118.700 0.052 0.000 2.142 106 N HA -0.160 4.581 4.740 0.001 0.000 0.186 106 N C 1.751 177.314 175.510 0.088 0.000 1.023 106 N CA 1.954 55.042 53.050 0.063 0.000 0.852 106 N CB 0.050 38.559 38.487 0.036 0.000 0.998 106 N HN 0.244 nan 8.380 nan 0.000 0.424 107 T N 0.974 115.572 114.554 0.072 0.000 2.708 107 T HA -0.046 4.305 4.350 0.001 0.000 0.266 107 T C 1.979 176.756 174.700 0.127 0.000 1.037 107 T CA 1.422 63.595 62.100 0.122 0.000 1.146 107 T CB -0.448 68.466 68.868 0.078 0.000 0.865 107 T HN 0.431 nan 8.240 nan 0.000 0.435 108 A N 1.975 124.817 122.820 0.036 0.000 1.908 108 A HA -0.179 4.142 4.320 0.001 0.000 0.218 108 A C 2.144 179.569 177.584 -0.264 0.000 1.181 108 A CA 1.943 53.913 52.037 -0.111 0.000 0.627 108 A CB -0.909 17.996 19.000 -0.158 0.000 0.818 108 A HN 0.629 nan 8.150 nan 0.000 0.445 109 N N -2.179 116.473 118.700 -0.080 0.000 2.244 109 N HA -0.168 4.573 4.740 0.001 0.000 0.183 109 N C 1.712 177.369 175.510 0.245 0.000 1.016 109 N CA 1.345 54.426 53.050 0.052 0.000 0.866 109 N CB -0.240 38.367 38.487 0.201 0.000 0.980 109 N HN 0.660 nan 8.380 nan 0.000 0.430 110 Y N 1.489 121.849 120.300 0.099 0.000 2.242 110 Y HA -0.059 4.492 4.550 0.001 0.000 0.291 110 Y C 2.093 178.052 175.900 0.098 0.000 1.137 110 Y CA 1.235 59.420 58.100 0.141 0.000 1.181 110 Y CB -0.084 38.396 38.460 0.032 0.000 0.989 110 Y HN -0.014 nan 8.280 nan 0.000 0.527 111 M N -0.871 118.674 119.600 -0.092 0.000 2.229 111 M HA -0.220 4.261 4.480 0.001 0.000 0.264 111 M C 1.998 178.270 176.300 -0.047 0.000 1.063 111 M CA 1.275 56.439 55.300 -0.226 0.000 1.114 111 M CB -1.669 30.810 32.600 -0.202 0.000 1.387 111 M HN 0.453 nan 8.290 nan 0.000 0.420 112 Y N -0.712 119.532 120.300 -0.093 0.000 2.128 112 Y HA -0.275 4.276 4.550 0.001 0.000 0.284 112 Y C 2.285 178.082 175.900 -0.172 0.000 1.154 112 Y CA 0.971 58.972 58.100 -0.164 0.000 1.149 112 Y CB -0.434 37.803 38.460 -0.373 0.000 0.976 112 Y HN 0.060 nan 8.280 nan 0.000 0.505 113 F N -0.611 119.447 119.950 0.180 0.000 2.259 113 F HA -0.164 4.364 4.527 0.001 0.000 0.298 113 F C 2.289 178.034 175.800 -0.092 0.000 1.088 113 F CA 0.540 58.571 58.000 0.051 0.000 1.358 113 F CB -0.153 38.865 39.000 0.030 0.000 1.040 113 F HN -0.099 nan 8.300 nan 0.000 0.505 114 R N 0.460 120.910 120.500 -0.084 0.000 2.075 114 R HA -0.071 4.270 4.340 0.001 0.000 0.232 114 R C 2.421 178.660 176.300 -0.101 0.000 1.126 114 R CA 1.207 57.184 56.100 -0.205 0.000 0.963 114 R CB -1.238 28.819 30.300 -0.405 0.000 0.858 114 R HN 0.297 nan 8.270 nan 0.000 0.435 115 A N 1.427 124.226 122.820 -0.035 0.000 1.940 115 A HA -0.175 4.146 4.320 0.001 0.000 0.219 115 A C 2.222 179.737 177.584 -0.115 0.000 1.176 115 A CA 1.643 53.693 52.037 0.022 0.000 0.631 115 A CB -0.502 18.610 19.000 0.187 0.000 0.814 115 A HN 0.339 nan 8.150 nan 0.000 0.446 116 M N -1.054 118.439 119.600 -0.179 0.000 2.175 116 M HA -0.210 4.271 4.480 0.001 0.000 0.264 116 M C 2.277 178.385 176.300 -0.319 0.000 1.063 116 M CA 2.152 57.094 55.300 -0.597 0.000 1.119 116 M CB -0.208 32.238 32.600 -0.258 0.000 1.377 116 M HN 0.592 nan 8.290 nan 0.000 0.415 117 Q N 0.474 120.192 119.800 -0.136 0.000 2.079 117 Q HA -0.137 4.203 4.340 0.001 0.000 0.200 117 Q C 1.961 177.913 176.000 -0.080 0.000 0.974 117 Q CA 1.446 57.200 55.803 -0.081 0.000 0.840 117 Q CB -0.164 28.538 28.738 -0.061 0.000 0.898 117 Q HN 0.608 nan 8.270 nan 0.000 0.430 118 L N -0.051 121.119 121.223 -0.089 0.000 2.349 118 L HA -0.171 4.170 4.340 0.001 0.000 0.220 118 L C 2.173 179.011 176.870 -0.054 0.000 1.130 118 L CA 0.330 55.134 54.840 -0.061 0.000 0.791 118 L CB -0.261 41.771 42.059 -0.046 0.000 0.918 118 L HN 0.171 nan 8.230 nan 0.000 0.444 119 V N -0.236 119.618 119.914 -0.100 0.000 2.407 119 V HA -0.246 3.874 4.120 0.001 0.000 0.248 119 V C 2.397 178.557 176.094 0.111 0.000 1.055 119 V CA 2.090 64.357 62.300 -0.055 0.000 1.049 119 V CB -0.289 31.400 31.823 -0.222 0.000 0.662 119 V HN 0.637 nan 8.190 nan 0.000 0.455 120 S N -0.935 114.844 115.700 0.132 0.000 2.603 120 S HA -0.041 4.430 4.470 0.001 0.000 0.220 120 S C 1.453 176.016 174.600 -0.062 0.000 0.967 120 S CA 0.335 58.550 58.200 0.026 0.000 0.920 120 S CB -0.170 62.883 63.200 -0.244 0.000 0.773 120 S HN 0.711 nan 8.310 nan 0.000 0.529 121 Q N 0.171 119.957 119.800 -0.023 0.000 2.360 121 Q HA 0.346 4.687 4.340 0.001 0.000 0.202 121 Q C 1.413 177.409 176.000 -0.007 0.000 0.915 121 Q CA 0.034 55.819 55.803 -0.030 0.000 0.943 121 Q CB -0.083 28.639 28.738 -0.027 0.000 1.064 121 Q HN 0.549 nan 8.270 nan 0.000 0.511 122 L N -0.592 120.642 121.223 0.019 0.000 2.209 122 L HA 0.077 4.418 4.340 0.001 0.000 0.207 122 L C 1.107 177.997 176.870 0.033 0.000 1.094 122 L CA 0.763 55.621 54.840 0.031 0.000 0.790 122 L CB 0.518 42.607 42.059 0.050 0.000 0.932 122 L HN 0.017 nan 8.230 nan 0.000 0.447 123 T N -2.511 112.066 114.554 0.038 0.000 2.840 123 T HA 0.258 4.609 4.350 0.001 0.000 0.317 123 T C 0.384 175.070 174.700 -0.023 0.000 1.401 123 T CA 0.054 62.170 62.100 0.027 0.000 1.028 123 T CB 1.606 70.515 68.868 0.069 0.000 1.317 123 T HN 0.114 nan 8.240 nan 0.000 0.495 124 T N -0.440 114.094 114.554 -0.032 0.000 2.971 124 T HA 0.370 4.721 4.350 0.001 0.000 0.252 124 T C 0.481 175.156 174.700 -0.041 0.000 1.022 124 T CA -0.194 61.860 62.100 -0.077 0.000 0.980 124 T CB -0.130 68.698 68.868 -0.067 0.000 1.044 124 T HN 0.523 nan 8.240 nan 0.000 0.501 125 K N 2.554 122.958 120.400 0.008 0.000 2.430 125 K HA 0.056 4.377 4.320 0.001 0.000 0.280 125 K C 0.897 177.538 176.600 0.068 0.000 1.063 125 K CA -0.217 56.089 56.287 0.032 0.000 1.071 125 K CB 0.602 33.128 32.500 0.043 0.000 0.899 125 K HN 0.171 nan 8.250 nan 0.000 0.473 126 E N 3.266 123.500 120.200 0.057 0.000 2.085 126 E HA -0.165 4.186 4.350 0.001 0.000 0.194 126 E C -0.895 175.805 176.600 0.166 0.000 0.994 126 E CA 1.554 58.014 56.400 0.099 0.000 0.801 126 E CB -1.056 28.680 29.700 0.061 0.000 0.743 126 E HN 0.549 nan 8.360 nan 0.000 0.453 127 P HA -0.114 nan 4.420 nan 0.000 0.213 127 P C 1.764 179.153 177.300 0.147 0.000 1.170 127 P CA 0.601 63.782 63.100 0.135 0.000 0.889 127 P CB -0.135 31.613 31.700 0.080 0.000 0.782 128 L N -1.125 120.169 121.223 0.118 0.000 2.089 128 L HA -0.218 4.123 4.340 0.001 0.000 0.213 128 L C 2.339 179.297 176.870 0.147 0.000 1.079 128 L CA 1.866 56.770 54.840 0.107 0.000 0.758 128 L CB -1.626 40.486 42.059 0.089 0.000 0.891 128 L HN -0.042 nan 8.230 nan 0.000 0.433 129 Y N -0.890 119.437 120.300 0.046 0.000 2.263 129 Y HA -0.219 4.332 4.550 0.001 0.000 0.292 129 Y C 2.678 178.620 175.900 0.070 0.000 1.130 129 Y CA 1.981 60.098 58.100 0.029 0.000 1.179 129 Y CB -0.537 37.920 38.460 -0.006 0.000 0.998 129 Y HN 0.496 nan 8.280 nan 0.000 0.532 130 H N -0.295 118.744 119.070 -0.051 0.000 2.321 130 H HA -0.166 4.391 4.556 0.001 0.000 0.300 130 H C 1.802 177.035 175.328 -0.159 0.000 1.087 130 H CA 1.423 57.383 56.048 -0.147 0.000 1.319 130 H CB 0.088 29.840 29.762 -0.017 0.000 1.379 130 H HN 0.332 nan 8.280 nan 0.000 0.501 131 N N 0.474 119.218 118.700 0.073 0.000 2.223 131 N HA -0.134 4.606 4.740 0.001 0.000 0.185 131 N C 2.016 177.519 175.510 -0.011 0.000 1.016 131 N CA 0.869 53.925 53.050 0.009 0.000 0.863 131 N CB -0.100 38.395 38.487 0.013 0.000 0.983 131 N HN 0.426 nan 8.380 nan 0.000 0.429 132 L N 0.479 121.674 121.223 -0.047 0.000 2.044 132 L HA -0.059 4.282 4.340 0.001 0.000 0.205 132 L C 2.113 178.932 176.870 -0.085 0.000 1.075 132 L CA 0.730 55.540 54.840 -0.051 0.000 0.747 132 L CB -0.357 41.677 42.059 -0.041 0.000 0.903 132 L HN 0.070 nan 8.230 nan 0.000 0.435 133 I N 0.122 120.537 120.570 -0.258 0.000 2.226 133 I HA -0.236 3.935 4.170 0.001 0.000 0.245 133 I C 2.567 178.694 176.117 0.016 0.000 1.100 133 I CA 1.657 62.833 61.300 -0.207 0.000 1.374 133 I CB -1.317 36.424 38.000 -0.432 0.000 1.057 133 I HN 0.260 nan 8.210 nan 0.000 0.413 134 T N 1.368 115.935 114.554 0.022 0.000 2.759 134 T HA -0.117 4.234 4.350 0.001 0.000 0.269 134 T C 2.054 176.778 174.700 0.041 0.000 1.042 134 T CA 1.198 63.325 62.100 0.045 0.000 1.140 134 T CB -0.181 68.698 68.868 0.018 0.000 0.864 134 T HN 0.218 nan 8.240 nan 0.000 0.455 135 I N 0.112 120.709 120.570 0.046 0.000 2.163 135 I HA -0.094 4.077 4.170 0.001 0.000 0.240 135 I C 2.061 178.219 176.117 0.070 0.000 1.081 135 I CA 1.202 62.530 61.300 0.047 0.000 1.353 135 I CB -0.356 37.674 38.000 0.050 0.000 1.054 135 I HN 0.159 nan 8.210 nan 0.000 0.407 136 F N 1.991 121.908 119.950 -0.056 0.000 2.043 136 F HA -0.341 4.187 4.527 0.001 0.000 0.297 136 F C 2.435 178.191 175.800 -0.074 0.000 1.121 136 F CA 2.089 60.050 58.000 -0.064 0.000 1.199 136 F CB -0.486 38.472 39.000 -0.071 0.000 0.968 136 F HN 0.065 nan 8.300 nan 0.000 0.478 137 N N 0.759 119.530 118.700 0.117 0.000 2.018 137 N HA -0.229 4.511 4.740 0.001 0.000 0.196 137 N C 1.860 177.313 175.510 -0.096 0.000 1.043 137 N CA 2.168 55.214 53.050 -0.008 0.000 0.856 137 N CB -0.533 37.994 38.487 0.067 0.000 1.042 137 N HN 0.514 nan 8.380 nan 0.000 0.423 138 E N 0.036 120.207 120.200 -0.048 0.000 2.049 138 E HA -0.195 4.156 4.350 0.001 0.000 0.198 138 E C 1.679 178.230 176.600 -0.081 0.000 1.007 138 E CA 1.152 57.521 56.400 -0.052 0.000 0.809 138 E CB -0.059 29.624 29.700 -0.028 0.000 0.749 138 E HN 0.405 nan 8.360 nan 0.000 0.450 139 E N 0.404 120.542 120.200 -0.103 0.000 2.152 139 E HA -0.102 4.249 4.350 0.001 0.000 0.192 139 E C 2.228 178.724 176.600 -0.174 0.000 0.983 139 E CA 0.508 56.839 56.400 -0.116 0.000 0.818 139 E CB -0.107 29.534 29.700 -0.097 0.000 0.758 139 E HN 0.311 nan 8.360 nan 0.000 0.467 140 L N 0.355 121.406 121.223 -0.286 0.000 2.141 140 L HA -0.073 4.268 4.340 0.001 0.000 0.209 140 L C 2.438 179.269 176.870 -0.065 0.000 1.094 140 L CA 0.553 55.221 54.840 -0.286 0.000 0.763 140 L CB -0.205 41.519 42.059 -0.558 0.000 0.908 140 L HN 0.073 nan 8.230 nan 0.000 0.437 141 I N -0.076 120.428 120.570 -0.110 0.000 2.226 141 I HA -0.299 3.872 4.170 0.001 0.000 0.245 141 I C 2.119 178.223 176.117 -0.023 0.000 1.100 141 I CA 1.052 62.316 61.300 -0.061 0.000 1.374 141 I CB -0.210 37.746 38.000 -0.073 0.000 1.057 141 I HN 0.363 nan 8.210 nan 0.000 0.413 142 N N 0.577 119.248 118.700 -0.049 0.000 2.188 142 N HA -0.166 4.574 4.740 0.001 0.000 0.184 142 N C 1.763 177.235 175.510 -0.062 0.000 1.018 142 N CA 1.051 54.071 53.050 -0.050 0.000 0.858 142 N CB -0.477 37.980 38.487 -0.049 0.000 0.989 142 N HN 0.226 nan 8.380 nan 0.000 0.426 143 L N 0.894 122.067 121.223 -0.084 0.000 2.012 143 L HA -0.149 4.192 4.340 0.001 0.000 0.210 143 L C 1.711 178.455 176.870 -0.210 0.000 1.073 143 L CA 1.949 56.697 54.840 -0.153 0.000 0.748 143 L CB -0.962 40.965 42.059 -0.219 0.000 0.891 143 L HN 0.167 nan 8.230 nan 0.000 0.431 144 H N -0.681 118.315 119.070 -0.123 0.000 2.423 144 H HA 0.012 4.569 4.556 0.001 0.000 0.297 144 H C 2.333 177.605 175.328 -0.093 0.000 1.075 144 H CA 1.582 57.571 56.048 -0.099 0.000 1.342 144 H CB -0.022 29.677 29.762 -0.106 0.000 1.395 144 H HN 0.320 nan 8.280 nan 0.000 0.530 145 R N -0.475 120.021 120.500 -0.006 0.000 2.066 145 R HA -0.062 4.279 4.340 0.001 0.000 0.232 145 R C 2.561 178.790 176.300 -0.120 0.000 1.131 145 R CA 1.209 57.273 56.100 -0.058 0.000 0.955 145 R CB -0.453 29.810 30.300 -0.061 0.000 0.851 145 R HN 0.383 nan 8.270 nan 0.000 0.432 146 G N 0.321 109.045 108.800 -0.127 0.000 2.394 146 G HA2 -0.300 3.661 3.960 0.001 0.000 0.215 146 G HA3 -0.300 3.661 3.960 0.001 0.000 0.215 146 G C 1.371 176.159 174.900 -0.188 0.000 1.165 146 G CA 0.411 45.408 45.100 -0.171 0.000 0.784 146 G HN 0.227 nan 8.290 nan 0.000 0.535 147 Q N 0.612 120.322 119.800 -0.150 0.000 2.084 147 Q HA 0.038 4.379 4.340 0.001 0.000 0.202 147 Q C 2.543 178.475 176.000 -0.115 0.000 0.978 147 Q CA 2.064 57.788 55.803 -0.132 0.000 0.844 147 Q CB -0.883 27.758 28.738 -0.162 0.000 0.898 147 Q HN 0.315 nan 8.270 nan 0.000 0.426 148 G N 0.248 108.988 108.800 -0.100 0.000 2.422 148 G HA2 -0.228 3.732 3.960 0.001 0.000 0.218 148 G HA3 -0.228 3.732 3.960 0.001 0.000 0.218 148 G C 1.289 176.117 174.900 -0.119 0.000 1.146 148 G CA 0.890 45.952 45.100 -0.063 0.000 0.769 148 G HN 0.397 nan 8.290 nan 0.000 0.547 149 L N 0.754 121.807 121.223 -0.284 0.000 2.109 149 L HA 0.116 4.456 4.340 0.001 0.000 0.207 149 L C 2.209 178.621 176.870 -0.763 0.000 1.086 149 L CA 2.183 56.667 54.840 -0.594 0.000 0.760 149 L CB -0.498 41.099 42.059 -0.770 0.000 0.910 149 L HN 0.256 nan 8.230 nan 0.000 0.437 150 D N -0.595 119.522 120.400 -0.472 0.000 2.104 150 D HA -0.228 4.413 4.640 0.001 0.000 0.194 150 D C 2.149 178.435 176.300 -0.024 0.000 0.994 150 D CA 1.817 55.695 54.000 -0.203 0.000 0.830 150 D CB -0.092 40.647 40.800 -0.102 0.000 0.959 150 D HN 0.449 nan 8.370 nan 0.000 0.452 151 I N -0.616 119.936 120.570 -0.029 0.000 2.252 151 I HA -0.205 3.966 4.170 0.001 0.000 0.245 151 I C 1.979 178.157 176.117 0.101 0.000 1.102 151 I CA 0.733 62.055 61.300 0.037 0.000 1.385 151 I CB -0.352 37.660 38.000 0.019 0.000 1.064 151 I HN 0.139 nan 8.210 nan 0.000 0.414 152 Y N 0.938 121.239 120.300 0.001 0.000 2.128 152 Y HA -0.303 4.249 4.550 0.002 0.000 0.284 152 Y C 2.311 178.403 175.900 0.319 0.000 1.154 152 Y CA 1.763 59.955 58.100 0.153 0.000 1.149 152 Y CB -0.170 38.261 38.460 -0.049 0.000 0.976 152 Y HN 0.105 nan 8.280 nan 0.000 0.505 153 W N 0.817 122.336 121.300 0.365 0.000 2.338 153 W HA -0.174 4.486 4.660 0.001 0.000 0.304 153 W C 2.735 179.337 176.519 0.138 0.000 1.212 153 W CA 1.648 59.150 57.345 0.262 0.000 1.264 153 W CB -1.242 28.331 29.460 0.188 0.000 1.142 153 W HN 0.154 nan 8.180 nan 0.000 0.512 154 R N 0.637 121.334 120.500 0.328 0.000 2.070 154 R HA -0.161 4.180 4.340 0.001 0.000 0.233 154 R C 1.618 177.958 176.300 0.067 0.000 1.137 154 R CA 2.205 58.404 56.100 0.165 0.000 0.945 154 R CB -0.590 29.776 30.300 0.110 0.000 0.845 154 R HN -0.066 nan 8.270 nan 0.000 0.430 155 D N -0.548 119.856 120.400 0.006 0.000 2.264 155 D HA -0.115 4.526 4.640 0.001 0.000 0.208 155 D C 1.190 177.295 176.300 -0.325 0.000 0.966 155 D CA 1.014 54.915 54.000 -0.165 0.000 0.864 155 D CB -0.013 40.648 40.800 -0.231 0.000 0.933 155 D HN 0.256 nan 8.370 nan 0.000 0.499 156 F N 0.048 119.885 119.950 -0.189 0.000 2.727 156 F HA 0.173 4.702 4.527 0.002 0.000 0.302 156 F C 0.719 176.500 175.800 -0.032 0.000 1.097 156 F CA -0.645 57.247 58.000 -0.180 0.000 1.330 156 F CB 0.196 38.963 39.000 -0.389 0.000 1.084 156 F HN -0.156 nan 8.300 nan 0.000 0.578 157 L N 3.937 125.235 121.223 0.124 0.000 2.578 157 L HA 0.042 4.383 4.340 0.001 0.000 0.279 157 L C -1.643 175.256 176.870 0.049 0.000 1.227 157 L CA -0.768 54.129 54.840 0.094 0.000 0.900 157 L CB 0.171 42.267 42.059 0.061 0.000 1.144 157 L HN -0.126 nan 8.230 nan 0.000 0.496 158 P HA 0.061 nan 4.420 nan 0.000 0.241 158 P C 0.425 177.784 177.300 0.099 0.000 1.783 158 P CA -0.128 63.012 63.100 0.067 0.000 1.052 158 P CB 0.261 31.987 31.700 0.044 0.000 1.594 159 E N 0.793 121.086 120.200 0.155 0.000 2.110 159 E HA -0.080 4.270 4.350 0.001 0.000 0.193 159 E C 0.082 176.766 176.600 0.140 0.000 0.988 159 E CA 0.900 57.401 56.400 0.169 0.000 0.804 159 E CB 0.051 29.906 29.700 0.257 0.000 0.745 159 E HN 0.321 nan 8.360 nan 0.000 0.458 160 I N 1.333 121.995 120.570 0.154 0.000 2.534 160 I HA 0.311 4.482 4.170 0.001 0.000 0.288 160 I C -0.765 175.309 176.117 -0.071 0.000 1.077 160 I CA -0.675 60.665 61.300 0.066 0.000 1.051 160 I CB 2.187 40.278 38.000 0.152 0.000 1.234 160 I HN -0.042 nan 8.210 nan 0.000 0.425 161 I N 7.863 128.352 120.570 -0.134 0.000 2.354 161 I HA 0.324 4.494 4.170 0.001 0.000 0.286 161 I C -2.040 173.865 176.117 -0.353 0.000 1.007 161 I CA -1.729 59.445 61.300 -0.210 0.000 1.167 161 I CB 1.528 39.471 38.000 -0.095 0.000 1.320 161 I HN 0.276 nan 8.210 nan 0.000 0.458 162 P HA 0.156 nan 4.420 nan 0.000 0.274 162 P C -0.190 176.889 177.300 -0.368 0.000 1.237 162 P CA -0.163 62.533 63.100 -0.674 0.000 0.793 162 P CB 0.844 31.697 31.700 -1.412 0.000 0.977 163 T N -2.474 111.930 114.554 -0.250 0.000 2.862 163 T HA 0.129 4.480 4.350 0.001 0.000 0.276 163 T C 1.306 175.932 174.700 -0.124 0.000 0.974 163 T CA -0.408 61.596 62.100 -0.160 0.000 0.966 163 T CB 0.789 69.606 68.868 -0.085 0.000 1.072 163 T HN 0.465 nan 8.240 nan 0.000 0.538 164 Q N -0.250 119.475 119.800 -0.125 0.000 2.124 164 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 164 Q C 2.150 178.213 176.000 0.106 0.000 0.977 164 Q CA 1.884 57.626 55.803 -0.102 0.000 0.850 164 Q CB -0.104 28.559 28.738 -0.126 0.000 0.901 164 Q HN 0.921 nan 8.270 nan 0.000 0.429 165 E N -0.278 119.982 120.200 0.100 0.000 2.106 165 E HA -0.192 4.159 4.350 0.001 0.000 0.192 165 E C 1.922 178.625 176.600 0.172 0.000 0.984 165 E CA 0.932 57.418 56.400 0.145 0.000 0.806 165 E CB -0.012 29.750 29.700 0.103 0.000 0.750 165 E HN 0.384 nan 8.360 nan 0.000 0.458 166 M N -0.290 119.394 119.600 0.140 0.000 2.099 166 M HA -0.127 4.353 4.480 0.001 0.000 0.262 166 M C 2.180 178.715 176.300 0.390 0.000 1.067 166 M CA 1.488 56.922 55.300 0.223 0.000 1.124 166 M CB -0.388 32.286 32.600 0.123 0.000 1.353 166 M HN 0.239 nan 8.290 nan 0.000 0.410 167 Y N 1.094 121.499 120.300 0.174 0.000 2.151 167 Y HA -0.271 4.280 4.550 0.001 0.000 0.284 167 Y C 1.826 177.892 175.900 0.276 0.000 1.166 167 Y CA 1.701 59.974 58.100 0.288 0.000 1.163 167 Y CB -0.177 38.356 38.460 0.122 0.000 0.974 167 Y HN 0.103 nan 8.280 nan 0.000 0.511 168 L N 0.233 121.721 121.223 0.442 0.000 2.141 168 L HA -0.222 4.118 4.340 0.001 0.000 0.209 168 L C 1.951 178.909 176.870 0.147 0.000 1.094 168 L CA 1.094 56.124 54.840 0.317 0.000 0.763 168 L CB -0.540 41.724 42.059 0.342 0.000 0.908 168 L HN 0.295 nan 8.230 nan 0.000 0.437 169 N N -0.455 118.333 118.700 0.147 0.000 2.331 169 N HA -0.144 4.597 4.740 0.001 0.000 0.180 169 N C 1.807 177.335 175.510 0.029 0.000 1.019 169 N CA 0.898 54.001 53.050 0.088 0.000 0.881 169 N CB -0.133 38.414 38.487 0.100 0.000 0.972 169 N HN 0.280 nan 8.380 nan 0.000 0.435 170 M N 0.857 120.472 119.600 0.025 0.000 2.099 170 M HA -0.043 4.438 4.480 0.001 0.000 0.262 170 M C 1.606 177.822 176.300 -0.141 0.000 1.067 170 M CA 1.127 56.360 55.300 -0.111 0.000 1.124 170 M CB -0.445 32.049 32.600 -0.178 0.000 1.353 170 M HN -0.153 nan 8.290 nan 0.000 0.410 171 V N 1.147 120.950 119.914 -0.185 0.000 2.392 171 V HA -0.310 3.811 4.120 0.001 0.000 0.249 171 V C 2.747 178.817 176.094 -0.040 0.000 1.059 171 V CA 1.501 63.719 62.300 -0.135 0.000 1.051 171 V CB -0.729 31.009 31.823 -0.142 0.000 0.658 171 V HN 0.480 nan 8.190 nan 0.000 0.455 172 M N -0.383 119.208 119.600 -0.015 0.000 2.202 172 M HA -0.152 4.329 4.480 0.001 0.000 0.262 172 M C 2.004 178.296 176.300 -0.014 0.000 1.063 172 M CA 1.602 56.901 55.300 -0.003 0.000 1.097 172 M CB -1.239 31.369 32.600 0.014 0.000 1.382 172 M HN 0.476 nan 8.290 nan 0.000 0.413 173 N N -0.208 118.472 118.700 -0.033 0.000 2.182 173 N HA -0.096 4.645 4.740 0.001 0.000 0.186 173 N C 1.706 177.185 175.510 -0.052 0.000 1.036 173 N CA 0.877 53.899 53.050 -0.046 0.000 0.850 173 N CB -0.140 38.306 38.487 -0.068 0.000 1.010 173 N HN 0.333 nan 8.380 nan 0.000 0.432 174 K N 0.616 120.974 120.400 -0.069 0.000 1.969 174 K HA -0.089 4.232 4.320 0.001 0.000 0.216 174 K C 1.748 178.342 176.600 -0.009 0.000 1.048 174 K CA 1.915 58.163 56.287 -0.065 0.000 0.948 174 K CB -0.129 32.322 32.500 -0.080 0.000 0.726 174 K HN 0.057 nan 8.250 nan 0.000 0.442 175 T N -0.531 114.047 114.554 0.040 0.000 2.978 175 T HA 0.015 4.366 4.350 0.001 0.000 0.262 175 T C 1.664 176.483 174.700 0.198 0.000 1.063 175 T CA 0.858 63.042 62.100 0.140 0.000 1.140 175 T CB -0.072 68.920 68.868 0.207 0.000 0.886 175 T HN 0.518 nan 8.240 nan 0.000 0.470 176 G N 1.132 109.988 108.800 0.095 0.000 2.448 176 G HA2 -0.003 3.958 3.960 0.001 0.000 0.219 176 G HA3 -0.003 3.958 3.960 0.001 0.000 0.219 176 G C 1.617 176.578 174.900 0.102 0.000 1.127 176 G CA 0.859 46.013 45.100 0.089 0.000 0.766 176 G HN 0.535 nan 8.290 nan 0.000 0.552 177 G N 1.439 110.265 108.800 0.043 0.000 2.628 177 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 177 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 177 G C 1.716 176.611 174.900 -0.008 0.000 1.240 177 G CA 1.006 46.101 45.100 -0.008 0.000 0.792 177 G HN 0.416 nan 8.290 nan 0.000 0.593 178 L N -0.811 120.396 121.223 -0.027 0.000 2.201 178 L HA 0.078 4.418 4.340 0.001 0.000 0.212 178 L C 2.726 179.543 176.870 -0.088 0.000 1.105 178 L CA 0.304 55.095 54.840 -0.081 0.000 0.775 178 L CB -0.367 41.622 42.059 -0.117 0.000 0.913 178 L HN 0.117 nan 8.230 nan 0.000 0.440 179 F N 0.369 120.278 119.950 -0.068 0.000 2.102 179 F HA -0.173 4.355 4.527 0.001 0.000 0.298 179 F C 2.787 178.561 175.800 -0.044 0.000 1.105 179 F CA 1.471 59.427 58.000 -0.073 0.000 1.239 179 F CB -0.280 38.660 39.000 -0.101 0.000 0.991 179 F HN -0.111 nan 8.300 nan 0.000 0.474 180 R N -0.391 120.203 120.500 0.156 0.000 2.092 180 R HA -0.133 4.208 4.340 0.001 0.000 0.231 180 R C 2.098 178.427 176.300 0.049 0.000 1.119 180 R CA 1.114 57.265 56.100 0.084 0.000 0.970 180 R CB -0.791 29.540 30.300 0.052 0.000 0.864 180 R HN 0.237 nan 8.270 nan 0.000 0.440 181 L N 1.043 122.279 121.223 0.021 0.000 1.989 181 L HA -0.159 4.182 4.340 0.001 0.000 0.211 181 L C 1.811 178.701 176.870 0.033 0.000 1.071 181 L CA 2.038 56.885 54.840 0.010 0.000 0.749 181 L CB -1.091 40.948 42.059 -0.034 0.000 0.890 181 L HN 0.039 nan 8.230 nan 0.000 0.431 182 T N 0.387 114.953 114.554 0.019 0.000 2.555 182 T HA -0.275 4.076 4.350 0.001 0.000 0.264 182 T C 1.883 176.612 174.700 0.048 0.000 1.083 182 T CA 2.226 64.340 62.100 0.023 0.000 1.179 182 T CB -0.706 68.154 68.868 -0.013 0.000 0.863 182 T HN 0.424 nan 8.240 nan 0.000 0.412 183 L N 0.941 122.204 121.223 0.067 0.000 2.013 183 L HA -0.170 4.171 4.340 0.001 0.000 0.212 183 L C 2.653 179.562 176.870 0.065 0.000 1.073 183 L CA 1.824 56.713 54.840 0.081 0.000 0.753 183 L CB -0.301 41.824 42.059 0.110 0.000 0.890 183 L HN 0.129 nan 8.230 nan 0.000 0.432 184 R N -0.734 119.801 120.500 0.057 0.000 2.096 184 R HA -0.145 4.196 4.340 0.001 0.000 0.235 184 R C 2.291 178.619 176.300 0.046 0.000 1.127 184 R CA 1.730 57.859 56.100 0.047 0.000 0.968 184 R CB -0.545 29.779 30.300 0.039 0.000 0.861 184 R HN 0.423 nan 8.270 nan 0.000 0.440 185 L N 0.110 121.364 121.223 0.051 0.000 2.017 185 L HA -0.198 4.143 4.340 0.001 0.000 0.208 185 L C 2.566 179.464 176.870 0.046 0.000 1.073 185 L CA 1.435 56.306 54.840 0.052 0.000 0.745 185 L CB -0.315 41.781 42.059 0.062 0.000 0.894 185 L HN 0.241 nan 8.230 nan 0.000 0.432 186 M N -0.705 118.922 119.600 0.046 0.000 2.080 186 M HA -0.233 4.248 4.480 0.001 0.000 0.260 186 M C 2.154 178.478 176.300 0.039 0.000 1.068 186 M CA 1.757 57.083 55.300 0.042 0.000 1.109 186 M CB -0.384 32.243 32.600 0.045 0.000 1.342 186 M HN 0.182 nan 8.290 nan 0.000 0.405 187 E N 0.067 120.292 120.200 0.042 0.000 2.160 187 E HA -0.189 4.162 4.350 0.001 0.000 0.195 187 E C 1.994 178.614 176.600 0.032 0.000 0.991 187 E CA 1.269 57.691 56.400 0.037 0.000 0.810 187 E CB -0.136 29.588 29.700 0.040 0.000 0.742 187 E HN 0.537 nan 8.360 nan 0.000 0.466 188 A N 0.768 123.608 122.820 0.034 0.000 1.930 188 A HA -0.036 4.285 4.320 0.001 0.000 0.215 188 A C 2.042 179.646 177.584 0.033 0.000 1.176 188 A CA 0.609 52.665 52.037 0.031 0.000 0.632 188 A CB -0.229 18.791 19.000 0.033 0.000 0.819 188 A HN 0.116 nan 8.150 nan 0.000 0.445 189 L N 0.010 121.254 121.223 0.034 0.000 2.554 189 L HA 0.073 4.414 4.340 0.001 0.000 0.226 189 L C 1.206 178.093 176.870 0.027 0.000 1.137 189 L CA -0.078 54.782 54.840 0.033 0.000 0.863 189 L CB -0.070 42.009 42.059 0.034 0.000 0.985 189 L HN 0.285 nan 8.230 nan 0.000 0.451 190 S N 1.371 117.087 115.700 0.026 0.000 2.525 190 S HA 0.171 4.641 4.470 0.001 0.000 0.285 190 S C -1.636 172.975 174.600 0.018 0.000 1.283 190 S CA -1.285 56.928 58.200 0.022 0.000 1.072 190 S CB 0.302 63.515 63.200 0.022 0.000 0.867 190 S HN 0.099 nan 8.310 nan 0.000 0.492 199 L N 4.824 126.097 121.223 0.083 0.000 2.627 199 L HA 0.162 4.503 4.340 0.001 0.000 0.232 199 L C 1.892 178.875 176.870 0.187 0.000 1.150 199 L CA 0.054 54.983 54.840 0.149 0.000 0.917 199 L CB -0.228 41.934 42.059 0.173 0.000 1.104 199 L HN 0.583 nan 8.230 nan 0.000 0.445 200 V N 1.146 121.128 119.914 0.114 0.000 2.287 200 V HA -0.189 3.932 4.120 0.001 0.000 0.248 200 V C -0.028 176.110 176.094 0.074 0.000 1.053 200 V CA 2.125 64.476 62.300 0.086 0.000 1.027 200 V CB -1.120 30.736 31.823 0.055 0.000 0.646 200 V HN 0.394 nan 8.190 nan 0.000 0.447 201 P HA -0.216 nan 4.420 nan 0.000 0.216 201 P C 1.707 179.054 177.300 0.078 0.000 1.153 201 P CA 1.637 64.778 63.100 0.067 0.000 0.858 201 P CB -0.154 31.591 31.700 0.075 0.000 0.789 202 F N -0.159 119.783 119.950 -0.013 0.000 2.146 202 F HA -0.132 4.396 4.527 0.001 0.000 0.298 202 F C 1.946 177.722 175.800 -0.040 0.000 1.096 202 F CA 1.147 59.134 58.000 -0.022 0.000 1.275 202 F CB -0.937 38.059 39.000 -0.007 0.000 1.008 202 F HN -0.247 nan 8.300 nan 0.000 0.480 203 I N 1.102 121.534 120.570 -0.230 0.000 2.394 203 I HA -0.245 3.926 4.170 0.001 0.000 0.251 203 I C 1.969 177.877 176.117 -0.349 0.000 1.136 203 I CA 1.438 62.532 61.300 -0.342 0.000 1.425 203 I CB -0.962 37.030 38.000 -0.012 0.000 1.079 203 I HN 0.223 nan 8.210 nan 0.000 0.425 204 N N -0.367 118.219 118.700 -0.191 0.000 2.142 204 N HA -0.201 4.540 4.740 0.001 0.000 0.186 204 N C 1.768 177.146 175.510 -0.220 0.000 1.023 204 N CA 1.039 53.992 53.050 -0.161 0.000 0.852 204 N CB -0.160 38.290 38.487 -0.062 0.000 0.998 204 N HN 0.214 nan 8.380 nan 0.000 0.424 205 L N 0.969 122.060 121.223 -0.220 0.000 2.083 205 L HA -0.055 4.286 4.340 0.001 0.000 0.209 205 L C 1.886 178.573 176.870 -0.306 0.000 1.083 205 L CA 1.181 55.904 54.840 -0.196 0.000 0.752 205 L CB -0.602 41.382 42.059 -0.125 0.000 0.899 205 L HN 0.169 nan 8.230 nan 0.000 0.433 206 L N -0.098 120.811 121.223 -0.524 0.000 1.989 206 L HA -0.065 4.276 4.340 0.001 0.000 0.211 206 L C 2.395 178.858 176.870 -0.679 0.000 1.071 206 L CA 2.210 56.681 54.840 -0.615 0.000 0.749 206 L CB -1.584 39.977 42.059 -0.831 0.000 0.890 206 L HN 0.328 nan 8.230 nan 0.000 0.431 207 G N -0.626 107.598 108.800 -0.959 0.000 2.422 207 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 207 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 207 G C 1.640 176.428 174.900 -0.185 0.000 1.146 207 G CA 1.134 45.748 45.100 -0.809 0.000 0.769 207 G HN 0.487 nan 8.290 nan 0.000 0.547 208 I N 0.260 120.741 120.570 -0.147 0.000 2.202 208 I HA -0.091 4.080 4.170 0.001 0.000 0.242 208 I C 2.620 178.736 176.117 -0.002 0.000 1.091 208 I CA 0.701 61.996 61.300 -0.008 0.000 1.368 208 I CB -0.231 37.781 38.000 0.020 0.000 1.058 208 I HN 0.110 nan 8.210 nan 0.000 0.410 209 I N -0.024 120.509 120.570 -0.062 0.000 2.208 209 I HA -0.360 3.811 4.170 0.001 0.000 0.245 209 I C 2.637 178.741 176.117 -0.022 0.000 1.097 209 I CA 1.743 63.008 61.300 -0.058 0.000 1.363 209 I CB -0.445 37.506 38.000 -0.081 0.000 1.051 209 I HN 0.216 nan 8.210 nan 0.000 0.413 210 Y N 1.296 121.538 120.300 -0.097 0.000 2.145 210 Y HA -0.361 4.190 4.550 0.001 0.000 0.286 210 Y C 2.677 178.608 175.900 0.051 0.000 1.145 210 Y CA 2.099 60.196 58.100 -0.006 0.000 1.148 210 Y CB -0.215 38.266 38.460 0.036 0.000 0.981 210 Y HN 0.123 nan 8.280 nan 0.000 0.507 211 Q N 0.547 120.429 119.800 0.136 0.000 2.123 211 Q HA -0.100 4.241 4.340 0.001 0.000 0.199 211 Q C 2.052 178.099 176.000 0.077 0.000 0.966 211 Q CA 2.112 57.986 55.803 0.118 0.000 0.845 211 Q CB -0.435 28.431 28.738 0.214 0.000 0.907 211 Q HN 0.692 nan 8.270 nan 0.000 0.439 212 I N -0.304 120.291 120.570 0.042 0.000 2.315 212 I HA -0.223 3.947 4.170 0.001 0.000 0.248 212 I C 2.517 178.607 176.117 -0.044 0.000 1.117 212 I CA 1.096 62.364 61.300 -0.053 0.000 1.404 212 I CB -0.268 37.536 38.000 -0.327 0.000 1.071 212 I HN 0.187 nan 8.210 nan 0.000 0.419 213 R N 0.875 121.326 120.500 -0.081 0.000 2.115 213 R HA -0.209 4.132 4.340 0.001 0.000 0.230 213 R C 1.919 178.202 176.300 -0.028 0.000 1.111 213 R CA 1.888 57.961 56.100 -0.046 0.000 0.976 213 R CB -0.146 30.095 30.300 -0.098 0.000 0.870 213 R HN 0.296 nan 8.270 nan 0.000 0.445 214 D N 0.456 120.764 120.400 -0.154 0.000 2.078 214 D HA -0.174 4.466 4.640 0.001 0.000 0.193 214 D C 1.211 177.512 176.300 0.001 0.000 0.990 214 D CA 1.777 55.688 54.000 -0.148 0.000 0.827 214 D CB -0.127 40.524 40.800 -0.249 0.000 0.975 214 D HN 0.158 nan 8.370 nan 0.000 0.451 215 D N -0.926 119.514 120.400 0.067 0.000 2.149 215 D HA -0.199 4.442 4.640 0.001 0.000 0.198 215 D C 1.762 178.130 176.300 0.113 0.000 0.990 215 D CA 0.819 54.889 54.000 0.117 0.000 0.839 215 D CB -0.593 40.328 40.800 0.201 0.000 0.948 215 D HN 0.381 nan 8.370 nan 0.000 0.460 216 Y N 1.213 121.513 120.300 -0.001 0.000 2.163 216 Y HA -0.108 4.443 4.550 0.002 0.000 0.288 216 Y C 2.198 178.095 175.900 -0.005 0.000 1.136 216 Y CA 1.262 59.359 58.100 -0.005 0.000 1.147 216 Y CB -0.404 38.035 38.460 -0.034 0.000 0.987 216 Y HN -0.096 nan 8.280 nan 0.000 0.509 217 L N 0.365 121.584 121.223 -0.007 0.000 2.131 217 L HA -0.250 4.091 4.340 0.001 0.000 0.210 217 L C 2.482 179.296 176.870 -0.093 0.000 1.092 217 L CA 1.406 56.193 54.840 -0.088 0.000 0.759 217 L CB -0.738 41.326 42.059 0.008 0.000 0.903 217 L HN 0.376 nan 8.230 nan 0.000 0.435 218 N N 0.668 119.343 118.700 -0.043 0.000 2.192 218 N HA -0.200 4.541 4.740 0.001 0.000 0.188 218 N C 1.792 177.288 175.510 -0.023 0.000 1.013 218 N CA 1.427 54.471 53.050 -0.009 0.000 0.863 218 N CB 0.098 38.588 38.487 0.006 0.000 0.990 218 N HN 0.362 nan 8.380 nan 0.000 0.430 219 L N -0.071 121.099 121.223 -0.089 0.000 2.202 219 L HA 0.004 4.344 4.340 0.001 0.000 0.205 219 L C 2.429 179.260 176.870 -0.065 0.000 1.083 219 L CA 0.482 55.277 54.840 -0.075 0.000 0.790 219 L CB -0.289 41.699 42.059 -0.118 0.000 0.942 219 L HN -0.039 nan 8.230 nan 0.000 0.452 220 K N 0.777 121.037 120.400 -0.233 0.000 2.001 220 K HA -0.153 4.168 4.320 0.001 0.000 0.208 220 K C 1.639 178.177 176.600 -0.103 0.000 1.048 220 K CA 1.506 57.645 56.287 -0.246 0.000 0.932 220 K CB -0.260 31.956 32.500 -0.473 0.000 0.715 220 K HN 0.097 nan 8.250 nan 0.000 0.437 221 D N -0.628 119.733 120.400 -0.065 0.000 2.228 221 D HA -0.177 4.464 4.640 0.001 0.000 0.203 221 D C 1.561 177.858 176.300 -0.004 0.000 0.988 221 D CA 0.875 54.860 54.000 -0.025 0.000 0.864 221 D CB -0.167 40.637 40.800 0.006 0.000 0.928 221 D HN 0.233 nan 8.370 nan 0.000 0.469 222 F N 0.792 120.678 119.950 -0.105 0.000 2.335 222 F HA 0.001 4.528 4.527 0.000 0.000 0.296 222 F C 2.267 178.004 175.800 -0.105 0.000 1.091 222 F CA 0.833 58.769 58.000 -0.105 0.000 1.399 222 F CB 0.047 39.002 39.000 -0.075 0.000 1.067 222 F HN -0.156 nan 8.300 nan 0.000 0.520 223 Q N 0.206 119.957 119.800 -0.082 0.000 2.137 223 Q HA -0.004 4.336 4.340 0.001 0.000 0.198 223 Q C 0.829 176.721 176.000 -0.182 0.000 0.960 223 Q CA 0.651 56.363 55.803 -0.152 0.000 0.847 223 Q CB 0.122 28.821 28.738 -0.065 0.000 0.915 223 Q HN 0.375 nan 8.270 nan 0.000 0.448 230 F N 2.202 122.255 119.950 0.171 0.000 2.780 230 F HA 0.395 4.923 4.527 0.000 0.000 0.299 230 F C 1.968 177.719 175.800 -0.080 0.000 1.146 230 F CA 0.542 58.646 58.000 0.174 0.000 1.428 230 F CB 0.360 39.401 39.000 0.068 0.000 1.115 230 F HN 1.034 nan 8.300 nan 0.000 0.583 231 A N 0.610 123.472 122.820 0.069 0.000 2.610 231 A HA -0.263 4.058 4.320 0.001 0.000 0.299 231 A C 1.671 179.174 177.584 -0.135 0.000 1.487 231 A CA 0.635 52.570 52.037 -0.169 0.000 0.743 231 A CB -1.923 16.692 19.000 -0.642 0.000 1.070 231 A HN 0.381 nan 8.150 nan 0.000 0.439 232 E N -0.070 120.123 120.200 -0.013 0.000 2.265 232 E HA -0.165 4.185 4.350 0.001 0.000 0.196 232 E C 1.172 177.752 176.600 -0.034 0.000 0.996 232 E CA 1.259 57.647 56.400 -0.021 0.000 0.832 232 E CB -0.049 29.647 29.700 -0.006 0.000 0.756 232 E HN 0.796 nan 8.360 nan 0.000 0.491 233 D N 0.210 120.593 120.400 -0.029 0.000 2.218 233 D HA -0.116 4.524 4.640 0.001 0.000 0.204 233 D C 1.941 178.220 176.300 -0.035 0.000 0.976 233 D CA 0.555 54.547 54.000 -0.014 0.000 0.853 233 D CB -0.090 40.714 40.800 0.007 0.000 0.939 233 D HN 0.289 nan 8.370 nan 0.000 0.481 234 I N 0.510 121.032 120.570 -0.080 0.000 2.286 234 I HA -0.195 3.975 4.170 0.001 0.000 0.245 234 I C 2.190 178.266 176.117 -0.068 0.000 1.104 234 I CA 0.916 62.163 61.300 -0.089 0.000 1.397 234 I CB -0.241 37.669 38.000 -0.151 0.000 1.072 234 I HN -0.050 nan 8.210 nan 0.000 0.417 235 T N -0.040 114.472 114.554 -0.071 0.000 2.708 235 T HA -0.255 4.096 4.350 0.001 0.000 0.266 235 T C 1.794 176.473 174.700 -0.034 0.000 1.037 235 T CA 1.585 63.654 62.100 -0.051 0.000 1.146 235 T CB -0.285 68.554 68.868 -0.048 0.000 0.865 235 T HN 0.419 nan 8.240 nan 0.000 0.435 236 E N 0.708 120.893 120.200 -0.026 0.000 2.153 236 E HA -0.048 4.303 4.350 0.001 0.000 0.194 236 E C 1.471 178.068 176.600 -0.005 0.000 0.988 236 E CA 0.703 57.096 56.400 -0.012 0.000 0.811 236 E CB -0.349 29.352 29.700 0.001 0.000 0.746 236 E HN 0.564 nan 8.360 nan 0.000 0.466 237 G N 2.027 110.823 108.800 -0.008 0.000 2.160 237 G HA2 -0.329 3.632 3.960 0.001 0.000 0.244 237 G HA3 -0.329 3.632 3.960 0.001 0.000 0.244 237 G C 0.033 174.951 174.900 0.029 0.000 1.022 237 G CA 0.613 45.712 45.100 -0.001 0.000 0.741 237 G HN 0.469 nan 8.290 nan 0.000 0.508 238 K N -0.315 120.114 120.400 0.048 0.000 2.168 238 K HA 0.543 4.863 4.320 0.001 0.000 0.258 238 K C 0.386 177.057 176.600 0.119 0.000 1.010 238 K CA -0.873 55.474 56.287 0.101 0.000 0.929 238 K CB 0.830 33.399 32.500 0.114 0.000 0.998 238 K HN -0.005 nan 8.250 nan 0.000 0.479 239 L N 3.911 125.251 121.223 0.195 0.000 2.480 239 L HA 0.054 4.395 4.340 0.001 0.000 0.243 239 L C 0.458 177.483 176.870 0.259 0.000 1.315 239 L CA 0.309 55.258 54.840 0.182 0.000 1.231 239 L CB -1.197 40.994 42.059 0.219 0.000 1.444 239 L HN 0.844 nan 8.230 nan 0.000 0.409 240 S N -0.535 115.275 115.700 0.184 0.000 2.617 240 S HA 0.094 4.565 4.470 0.001 0.000 0.255 240 S C 1.210 175.843 174.600 0.055 0.000 1.318 240 S CA -0.327 58.013 58.200 0.234 0.000 0.978 240 S CB 0.579 63.872 63.200 0.155 0.000 0.961 240 S HN 0.361 nan 8.310 nan 0.000 0.582 241 F N 2.108 121.940 119.950 -0.195 0.000 2.134 241 F HA 0.128 4.656 4.527 0.001 0.000 0.299 241 F C -1.105 174.545 175.800 -0.250 0.000 1.097 241 F CA 1.028 58.719 58.000 -0.516 0.000 1.264 241 F CB -1.227 37.484 39.000 -0.481 0.000 1.001 241 F HN 0.448 nan 8.300 nan 0.000 0.479 242 P HA -0.136 nan 4.420 nan 0.000 0.219 242 P C 1.922 179.191 177.300 -0.051 0.000 1.150 242 P CA 1.184 64.316 63.100 0.052 0.000 0.814 242 P CB 0.008 31.776 31.700 0.114 0.000 0.787 243 I N -1.040 119.487 120.570 -0.072 0.000 2.286 243 I HA -0.130 4.041 4.170 0.001 0.000 0.245 243 I C 2.235 178.254 176.117 -0.163 0.000 1.104 243 I CA 1.274 62.518 61.300 -0.094 0.000 1.397 243 I CB -1.354 36.613 38.000 -0.056 0.000 1.072 243 I HN -0.143 nan 8.210 nan 0.000 0.417 244 V N 0.837 120.610 119.914 -0.236 0.000 2.295 244 V HA -0.307 3.814 4.120 0.001 0.000 0.246 244 V C 2.633 178.528 176.094 -0.332 0.000 1.049 244 V CA 2.063 64.181 62.300 -0.303 0.000 1.024 244 V CB -1.001 30.571 31.823 -0.418 0.000 0.648 244 V HN 0.500 nan 8.190 nan 0.000 0.447 245 H N 0.694 119.453 119.070 -0.517 0.000 2.290 245 H HA -0.186 4.371 4.556 0.001 0.000 0.298 245 H C 2.271 177.435 175.328 -0.273 0.000 1.087 245 H CA 2.120 57.865 56.048 -0.505 0.000 1.291 245 H CB -0.024 29.338 29.762 -0.667 0.000 1.369 245 H HN 0.378 nan 8.280 nan 0.000 0.492 246 A N 1.488 124.164 122.820 -0.239 0.000 1.883 246 A HA -0.146 4.175 4.320 0.001 0.000 0.217 246 A C 2.926 180.431 177.584 -0.131 0.000 1.186 246 A CA 1.554 53.480 52.037 -0.185 0.000 0.624 246 A CB -1.033 17.913 19.000 -0.090 0.000 0.822 246 A HN 0.452 nan 8.150 nan 0.000 0.444 247 L N -0.230 120.895 121.223 -0.163 0.000 2.012 247 L HA -0.230 4.111 4.340 0.001 0.000 0.210 247 L C 2.305 179.164 176.870 -0.018 0.000 1.073 247 L CA 1.514 56.268 54.840 -0.144 0.000 0.748 247 L CB -0.547 41.391 42.059 -0.203 0.000 0.891 247 L HN 0.447 nan 8.230 nan 0.000 0.431 248 N N -0.699 117.931 118.700 -0.118 0.000 2.331 248 N HA -0.164 4.577 4.740 0.001 0.000 0.180 248 N C 1.740 177.173 175.510 -0.129 0.000 1.019 248 N CA 1.059 54.039 53.050 -0.117 0.000 0.881 248 N CB -0.131 38.253 38.487 -0.173 0.000 0.972 248 N HN 0.257 nan 8.380 nan 0.000 0.435 249 F N 2.435 122.170 119.950 -0.357 0.000 2.128 249 F HA -0.142 4.385 4.527 0.001 0.000 0.295 249 F C 2.571 178.267 175.800 -0.173 0.000 1.100 249 F CA 1.619 59.410 58.000 -0.348 0.000 1.260 249 F CB -0.572 38.072 39.000 -0.594 0.000 1.009 249 F HN 0.003 nan 8.300 nan 0.000 0.476 250 T N -1.908 112.661 114.554 0.024 0.000 2.995 250 T HA -0.160 4.190 4.350 0.001 0.000 0.269 250 T C 1.940 176.593 174.700 -0.078 0.000 1.091 250 T CA 1.348 63.443 62.100 -0.008 0.000 1.128 250 T CB -0.469 68.486 68.868 0.145 0.000 0.891 250 T HN 0.397 nan 8.240 nan 0.000 0.492 251 K N 0.863 121.229 120.400 -0.057 0.000 2.062 251 K HA -0.020 4.300 4.320 0.001 0.000 0.205 251 K C 2.342 178.827 176.600 -0.192 0.000 1.051 251 K CA 1.309 57.493 56.287 -0.171 0.000 0.941 251 K CB -0.417 31.993 32.500 -0.149 0.000 0.719 251 K HN 0.232 nan 8.250 nan 0.000 0.440 252 T N 1.064 115.489 114.554 -0.216 0.000 2.821 252 T HA -0.007 4.344 4.350 0.001 0.000 0.267 252 T C 1.209 175.749 174.700 -0.268 0.000 1.046 252 T CA 0.950 62.913 62.100 -0.228 0.000 1.139 252 T CB 0.069 68.794 68.868 -0.239 0.000 0.871 252 T HN 0.105 nan 8.240 nan 0.000 0.454 253 K N 0.819 120.993 120.400 -0.376 0.000 2.504 253 K HA 0.220 4.541 4.320 0.001 0.000 0.199 253 K C 1.333 177.809 176.600 -0.207 0.000 1.028 253 K CA 0.102 56.183 56.287 -0.344 0.000 1.164 253 K CB -0.168 32.002 32.500 -0.551 0.000 0.877 253 K HN 0.423 nan 8.250 nan 0.000 0.508 254 G N 2.180 110.872 108.800 -0.179 0.000 2.337 254 G HA2 -0.326 3.634 3.960 0.001 0.000 0.290 254 G HA3 -0.326 3.634 3.960 0.001 0.000 0.290 254 G C 0.055 174.893 174.900 -0.104 0.000 1.003 254 G CA 0.355 45.375 45.100 -0.134 0.000 0.825 254 G HN 0.489 nan 8.290 nan 0.000 0.509 255 Q N 0.109 119.851 119.800 -0.096 0.000 3.184 255 Q HA 0.264 4.605 4.340 0.001 0.000 0.288 255 Q C 1.850 177.849 176.000 -0.002 0.000 1.412 255 Q CA 0.262 56.045 55.803 -0.034 0.000 0.991 255 Q CB -0.005 28.731 28.738 -0.002 0.000 1.688 255 Q HN 0.414 nan 8.270 nan 0.000 0.554 256 T N 0.842 115.378 114.554 -0.031 0.000 2.592 256 T HA -0.258 4.093 4.350 0.001 0.000 0.267 256 T C 1.508 176.232 174.700 0.040 0.000 1.060 256 T CA 1.850 63.936 62.100 -0.022 0.000 1.167 256 T CB 0.042 68.888 68.868 -0.037 0.000 0.863 256 T HN 0.434 nan 8.240 nan 0.000 0.431 257 E N 0.152 120.372 120.200 0.033 0.000 2.274 257 E HA -0.041 4.310 4.350 0.001 0.000 0.194 257 E C 2.377 179.011 176.600 0.057 0.000 0.996 257 E CA 0.674 57.099 56.400 0.042 0.000 0.840 257 E CB -0.082 29.634 29.700 0.028 0.000 0.772 257 E HN 0.270 nan 8.360 nan 0.000 0.491 258 Q N -1.128 118.713 119.800 0.069 0.000 2.137 258 Q HA -0.104 4.237 4.340 0.001 0.000 0.198 258 Q C 1.880 177.925 176.000 0.075 0.000 0.960 258 Q CA 1.361 57.206 55.803 0.069 0.000 0.847 258 Q CB -0.318 28.469 28.738 0.082 0.000 0.915 258 Q HN 0.536 nan 8.270 nan 0.000 0.448 259 H N 0.832 119.898 119.070 -0.006 0.000 2.353 259 H HA -0.060 4.497 4.556 0.001 0.000 0.300 259 H C 1.509 176.825 175.328 -0.020 0.000 1.090 259 H CA 1.909 57.944 56.048 -0.020 0.000 1.327 259 H CB 0.338 30.078 29.762 -0.036 0.000 1.383 259 H HN 0.141 nan 8.280 nan 0.000 0.508 260 N N 0.194 118.986 118.700 0.153 0.000 2.216 260 N HA -0.127 4.613 4.740 0.001 0.000 0.183 260 N C 1.889 177.403 175.510 0.007 0.000 1.017 260 N CA 1.242 54.342 53.050 0.083 0.000 0.861 260 N CB -0.296 38.243 38.487 0.088 0.000 0.986 260 N HN 0.473 nan 8.380 nan 0.000 0.428 261 E N 0.960 121.166 120.200 0.010 0.000 2.150 261 E HA 0.013 4.363 4.350 0.001 0.000 0.193 261 E C 1.850 178.431 176.600 -0.032 0.000 0.985 261 E CA 0.660 57.058 56.400 -0.003 0.000 0.814 261 E CB -0.229 29.478 29.700 0.012 0.000 0.752 261 E HN 0.352 nan 8.360 nan 0.000 0.466 262 I N -0.050 120.483 120.570 -0.062 0.000 2.202 262 I HA -0.263 3.908 4.170 0.001 0.000 0.242 262 I C 2.228 178.282 176.117 -0.104 0.000 1.091 262 I CA 0.842 62.087 61.300 -0.091 0.000 1.368 262 I CB -0.238 37.681 38.000 -0.135 0.000 1.058 262 I HN 0.154 nan 8.210 nan 0.000 0.410 263 L N 0.216 121.356 121.223 -0.138 0.000 2.042 263 L HA -0.228 4.113 4.340 0.001 0.000 0.210 263 L C 2.792 179.629 176.870 -0.055 0.000 1.076 263 L CA 1.512 56.288 54.840 -0.106 0.000 0.749 263 L CB -0.655 41.343 42.059 -0.102 0.000 0.893 263 L HN 0.203 nan 8.230 nan 0.000 0.432 264 R N -0.007 120.469 120.500 -0.039 0.000 2.105 264 R HA -0.156 4.185 4.340 0.001 0.000 0.239 264 R C 2.235 178.518 176.300 -0.027 0.000 1.135 264 R CA 1.388 57.473 56.100 -0.024 0.000 0.967 264 R CB -0.453 29.840 30.300 -0.013 0.000 0.861 264 R HN 0.335 nan 8.270 nan 0.000 0.442 265 I N 0.761 121.311 120.570 -0.034 0.000 2.252 265 I HA -0.254 3.917 4.170 0.001 0.000 0.245 265 I C 2.222 178.316 176.117 -0.039 0.000 1.102 265 I CA 1.143 62.423 61.300 -0.034 0.000 1.385 265 I CB -0.185 37.793 38.000 -0.037 0.000 1.064 265 I HN 0.093 nan 8.210 nan 0.000 0.414 266 L N 0.005 121.201 121.223 -0.045 0.000 2.042 266 L HA -0.232 4.109 4.340 0.001 0.000 0.210 266 L C 2.380 179.231 176.870 -0.032 0.000 1.076 266 L CA 1.430 56.246 54.840 -0.040 0.000 0.749 266 L CB -0.539 41.495 42.059 -0.041 0.000 0.893 266 L HN 0.270 nan 8.230 nan 0.000 0.432 267 L N -0.738 120.467 121.223 -0.031 0.000 2.362 267 L HA -0.162 4.179 4.340 0.001 0.000 0.219 267 L C 2.290 179.144 176.870 -0.028 0.000 1.134 267 L CA 0.494 55.317 54.840 -0.028 0.000 0.807 267 L CB -0.302 41.742 42.059 -0.025 0.000 0.927 267 L HN 0.286 nan 8.230 nan 0.000 0.447 268 L N -0.636 120.571 121.223 -0.027 0.000 2.291 268 L HA -0.056 4.285 4.340 0.001 0.000 0.214 268 L C 0.725 177.579 176.870 -0.026 0.000 1.120 268 L CA 0.067 54.893 54.840 -0.024 0.000 0.799 268 L CB -0.154 41.892 42.059 -0.022 0.000 0.925 268 L HN 0.287 nan 8.230 nan 0.000 0.446 269 R N 0.444 120.926 120.500 -0.030 0.000 3.333 269 R HA -0.151 4.189 4.340 0.001 0.000 0.256 269 R C 0.254 176.537 176.300 -0.028 0.000 1.010 269 R CA 0.662 56.744 56.100 -0.030 0.000 0.680 269 R CB -3.038 27.244 30.300 -0.030 0.000 1.102 269 R HN 0.217 nan 8.270 nan 0.000 0.440 270 T N -1.528 113.008 114.554 -0.031 0.000 2.909 270 T HA 0.360 4.710 4.350 0.001 0.000 0.289 270 T C 1.137 175.820 174.700 -0.027 0.000 1.005 270 T CA 0.106 62.191 62.100 -0.025 0.000 1.084 270 T CB 1.095 69.950 68.868 -0.022 0.000 0.975 270 T HN 0.250 nan 8.240 nan 0.000 0.509 271 S N 2.043 117.737 115.700 -0.010 0.000 2.511 271 S HA 0.118 4.589 4.470 0.001 0.000 0.214 271 S C 0.436 175.053 174.600 0.027 0.000 0.997 271 S CA -0.337 57.867 58.200 0.006 0.000 0.908 271 S CB 0.064 63.274 63.200 0.017 0.000 0.803 271 S HN 0.786 nan 8.310 nan 0.000 0.504 272 D N 2.679 123.091 120.400 0.019 0.000 2.426 272 D HA -0.020 4.621 4.640 0.001 0.000 0.261 272 D C 1.097 177.432 176.300 0.059 0.000 1.245 272 D CA 0.292 54.315 54.000 0.038 0.000 0.917 272 D CB 0.617 41.431 40.800 0.025 0.000 1.123 272 D HN 0.170 nan 8.370 nan 0.000 0.508 273 K N 3.493 123.961 120.400 0.114 0.000 2.044 273 K HA -0.220 4.101 4.320 0.001 0.000 0.210 273 K C 0.810 177.530 176.600 0.199 0.000 1.049 273 K CA 1.545 57.963 56.287 0.219 0.000 0.927 273 K CB 0.216 32.833 32.500 0.194 0.000 0.713 273 K HN 0.418 nan 8.250 nan 0.000 0.443 274 D N 0.625 121.093 120.400 0.112 0.000 2.097 274 D HA -0.153 4.488 4.640 0.001 0.000 0.195 274 D C 2.014 178.356 176.300 0.070 0.000 0.989 274 D CA 1.266 55.317 54.000 0.086 0.000 0.827 274 D CB -0.268 40.565 40.800 0.055 0.000 0.966 274 D HN 0.316 nan 8.370 nan 0.000 0.456 275 I N 0.744 121.341 120.570 0.045 0.000 2.286 275 I HA -0.245 3.925 4.170 0.001 0.000 0.248 275 I C 2.200 178.320 176.117 0.005 0.000 1.115 275 I CA 1.098 62.410 61.300 0.020 0.000 1.392 275 I CB -0.086 37.917 38.000 0.005 0.000 1.065 275 I HN -0.063 nan 8.210 nan 0.000 0.418 276 K N 0.721 121.116 120.400 -0.007 0.000 2.057 276 K HA -0.118 4.203 4.320 0.001 0.000 0.207 276 K C 2.070 178.676 176.600 0.010 0.000 1.049 276 K CA 1.228 57.458 56.287 -0.095 0.000 0.931 276 K CB -0.196 32.110 32.500 -0.323 0.000 0.714 276 K HN 0.244 nan 8.250 nan 0.000 0.440 277 L N 1.248 122.570 121.223 0.166 0.000 2.042 277 L HA -0.236 4.105 4.340 0.001 0.000 0.210 277 L C 2.603 179.512 176.870 0.066 0.000 1.076 277 L CA 1.384 56.339 54.840 0.192 0.000 0.749 277 L CB -0.451 41.705 42.059 0.161 0.000 0.893 277 L HN 0.190 nan 8.230 nan 0.000 0.432 278 K N 0.339 120.767 120.400 0.047 0.000 2.044 278 K HA -0.267 4.054 4.320 0.001 0.000 0.210 278 K C 2.169 178.768 176.600 -0.002 0.000 1.049 278 K CA 1.824 58.128 56.287 0.027 0.000 0.927 278 K CB -0.213 32.305 32.500 0.029 0.000 0.713 278 K HN 0.088 nan 8.250 nan 0.000 0.443 279 L N 1.380 122.593 121.223 -0.017 0.000 2.056 279 L HA -0.076 4.264 4.340 0.001 0.000 0.207 279 L C 1.973 178.810 176.870 -0.056 0.000 1.078 279 L CA 1.474 56.291 54.840 -0.038 0.000 0.749 279 L CB -0.277 41.751 42.059 -0.052 0.000 0.901 279 L HN 0.278 nan 8.230 nan 0.000 0.433 280 I N -0.372 120.167 120.570 -0.052 0.000 2.286 280 I HA -0.313 3.858 4.170 0.001 0.000 0.248 280 I C 2.590 178.615 176.117 -0.155 0.000 1.115 280 I CA 1.600 62.857 61.300 -0.073 0.000 1.392 280 I CB -0.249 37.746 38.000 -0.008 0.000 1.065 280 I HN 0.555 nan 8.210 nan 0.000 0.418 281 Q N 1.291 120.992 119.800 -0.165 0.000 2.230 281 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 281 Q C 2.163 178.029 176.000 -0.223 0.000 0.963 281 Q CA 1.467 57.068 55.803 -0.336 0.000 0.866 281 Q CB -0.173 28.471 28.738 -0.157 0.000 0.931 281 Q HN 0.512 nan 8.270 nan 0.000 0.452 282 I N 0.319 120.843 120.570 -0.077 0.000 2.315 282 I HA -0.222 3.949 4.170 0.001 0.000 0.248 282 I C 1.715 177.804 176.117 -0.046 0.000 1.117 282 I CA 0.511 61.803 61.300 -0.013 0.000 1.404 282 I CB -0.043 37.957 38.000 -0.000 0.000 1.071 282 I HN 0.259 nan 8.210 nan 0.000 0.419 283 L N 0.304 121.473 121.223 -0.090 0.000 2.217 283 L HA -0.135 4.205 4.340 0.001 0.000 0.211 283 L C 2.298 179.099 176.870 -0.114 0.000 1.107 283 L CA 1.589 56.378 54.840 -0.084 0.000 0.783 283 L CB -0.696 41.322 42.059 -0.069 0.000 0.919 283 L HN 0.131 nan 8.230 nan 0.000 0.442 284 E N -0.710 119.353 120.200 -0.228 0.000 2.024 284 E HA -0.064 4.287 4.350 0.001 0.000 0.190 284 E C 2.167 178.699 176.600 -0.112 0.000 0.974 284 E CA 1.412 57.643 56.400 -0.281 0.000 0.810 284 E CB -0.286 29.044 29.700 -0.616 0.000 0.775 284 E HN 0.409 nan 8.360 nan 0.000 0.453 285 F N 0.239 120.194 119.950 0.008 0.000 2.187 285 F HA -0.032 4.496 4.527 0.001 0.000 0.295 285 F C 2.333 178.142 175.800 0.016 0.000 1.091 285 F CA 0.721 58.728 58.000 0.013 0.000 1.308 285 F CB -0.003 39.008 39.000 0.018 0.000 1.030 285 F HN 0.128 nan 8.300 nan 0.000 0.487 286 D N 0.368 120.882 120.400 0.191 0.000 2.106 286 D HA -0.129 4.512 4.640 0.001 0.000 0.203 286 D C 2.112 178.455 176.300 0.072 0.000 0.977 286 D CA 2.163 56.250 54.000 0.145 0.000 0.844 286 D CB -0.046 40.835 40.800 0.134 0.000 1.002 286 D HN 0.281 nan 8.370 nan 0.000 0.461 287 T N -2.593 111.904 114.554 -0.094 0.000 3.014 287 T HA 0.061 4.412 4.350 0.001 0.000 0.250 287 T C 0.999 175.394 174.700 -0.508 0.000 1.060 287 T CA 0.603 62.360 62.100 -0.572 0.000 1.040 287 T CB -0.140 68.459 68.868 -0.449 0.000 0.971 287 T HN 0.338 nan 8.240 nan 0.000 0.497 288 N N 0.156 118.751 118.700 -0.175 0.000 2.747 288 N HA -0.233 4.508 4.740 0.001 0.000 0.249 288 N C 0.635 176.120 175.510 -0.043 0.000 1.107 288 N CA 0.381 53.388 53.050 -0.072 0.000 0.707 288 N CB -1.133 37.324 38.487 -0.051 0.000 1.054 288 N HN 0.427 nan 8.380 nan 0.000 0.555 289 S N 0.053 115.737 115.700 -0.028 0.000 2.368 289 S HA -0.082 4.388 4.470 0.001 0.000 0.225 289 S C 1.866 176.488 174.600 0.037 0.000 1.030 289 S CA 1.009 59.205 58.200 -0.007 0.000 0.999 289 S CB 0.044 63.331 63.200 0.145 0.000 0.844 289 S HN 0.351 nan 8.310 nan 0.000 0.459 290 L N 1.015 122.282 121.223 0.075 0.000 2.046 290 L HA -0.126 4.215 4.340 0.001 0.000 0.208 290 L C 2.797 179.809 176.870 0.236 0.000 1.077 290 L CA 1.226 56.179 54.840 0.190 0.000 0.747 290 L CB -0.708 41.405 42.059 0.090 0.000 0.896 290 L HN 0.324 nan 8.230 nan 0.000 0.432 291 A N -0.624 122.268 122.820 0.121 0.000 1.873 291 A HA -0.281 4.039 4.320 0.001 0.000 0.215 291 A C 2.210 179.823 177.584 0.048 0.000 1.186 291 A CA 1.406 53.492 52.037 0.082 0.000 0.616 291 A CB -0.950 18.084 19.000 0.057 0.000 0.823 291 A HN 0.474 nan 8.150 nan 0.000 0.442 292 Y N 1.399 121.635 120.300 -0.107 0.000 2.256 292 Y HA -0.209 4.341 4.550 0.001 0.000 0.288 292 Y C 2.460 178.326 175.900 -0.058 0.000 1.155 292 Y CA 2.273 60.277 58.100 -0.161 0.000 1.203 292 Y CB -0.527 37.609 38.460 -0.539 0.000 0.980 292 Y HN 0.303 nan 8.280 nan 0.000 0.530 293 T N 0.159 114.808 114.554 0.158 0.000 2.896 293 T HA -0.119 4.232 4.350 0.001 0.000 0.263 293 T C 1.851 176.400 174.700 -0.252 0.000 1.050 293 T CA 1.312 63.468 62.100 0.094 0.000 1.140 293 T CB -0.160 68.875 68.868 0.278 0.000 0.877 293 T HN 0.267 nan 8.240 nan 0.000 0.457 294 K N 1.449 121.661 120.400 -0.312 0.000 2.057 294 K HA -0.112 4.209 4.320 0.001 0.000 0.207 294 K C 2.306 178.737 176.600 -0.283 0.000 1.049 294 K CA 1.208 57.212 56.287 -0.472 0.000 0.931 294 K CB -0.212 32.142 32.500 -0.245 0.000 0.714 294 K HN 0.308 nan 8.250 nan 0.000 0.440 295 N N -0.277 118.299 118.700 -0.206 0.000 2.188 295 N HA -0.182 4.559 4.740 0.001 0.000 0.184 295 N C 1.901 177.277 175.510 -0.223 0.000 1.018 295 N CA 0.865 53.795 53.050 -0.201 0.000 0.858 295 N CB -0.083 38.283 38.487 -0.202 0.000 0.989 295 N HN 0.138 nan 8.380 nan 0.000 0.426 296 F N 1.787 121.496 119.950 -0.402 0.000 2.102 296 F HA -0.045 4.483 4.527 0.001 0.000 0.298 296 F C 2.240 177.846 175.800 -0.324 0.000 1.105 296 F CA 1.170 58.948 58.000 -0.370 0.000 1.239 296 F CB -0.201 38.567 39.000 -0.386 0.000 0.991 296 F HN -0.015 nan 8.300 nan 0.000 0.474 297 I N 0.278 120.762 120.570 -0.143 0.000 2.163 297 I HA -0.387 3.784 4.170 0.001 0.000 0.243 297 I C 2.015 178.017 176.117 -0.193 0.000 1.085 297 I CA 2.011 63.196 61.300 -0.192 0.000 1.347 297 I CB -0.757 37.079 38.000 -0.274 0.000 1.044 297 I HN 0.224 nan 8.210 nan 0.000 0.408 298 N N 0.095 118.676 118.700 -0.198 0.000 2.120 298 N HA -0.230 4.511 4.740 0.001 0.000 0.188 298 N C 1.869 177.281 175.510 -0.164 0.000 1.024 298 N CA 0.996 53.950 53.050 -0.159 0.000 0.852 298 N CB -0.074 38.328 38.487 -0.141 0.000 1.003 298 N HN 0.443 nan 8.380 nan 0.000 0.424 299 Q N 0.563 120.232 119.800 -0.218 0.000 2.124 299 Q HA -0.090 4.251 4.340 0.001 0.000 0.202 299 Q C 2.112 177.978 176.000 -0.224 0.000 0.977 299 Q CA 0.867 56.530 55.803 -0.234 0.000 0.850 299 Q CB -0.018 28.521 28.738 -0.330 0.000 0.901 299 Q HN 0.447 nan 8.270 nan 0.000 0.429 300 L N -0.252 120.820 121.223 -0.252 0.000 2.027 300 L HA -0.168 4.173 4.340 0.001 0.000 0.206 300 L C 2.321 179.124 176.870 -0.111 0.000 1.074 300 L CA 0.771 55.498 54.840 -0.188 0.000 0.745 300 L CB -0.474 41.485 42.059 -0.167 0.000 0.898 300 L HN 0.090 nan 8.230 nan 0.000 0.433 301 V N 0.222 120.076 119.914 -0.100 0.000 2.469 301 V HA -0.262 3.859 4.120 0.001 0.000 0.251 301 V C 2.183 178.251 176.094 -0.042 0.000 1.064 301 V CA 1.626 63.893 62.300 -0.056 0.000 1.066 301 V CB -0.762 31.028 31.823 -0.055 0.000 0.667 301 V HN 0.489 nan 8.190 nan 0.000 0.461 302 N N 0.108 118.768 118.700 -0.067 0.000 2.142 302 N HA -0.101 4.640 4.740 0.001 0.000 0.186 302 N C 1.787 177.273 175.510 -0.040 0.000 1.023 302 N CA 1.439 54.456 53.050 -0.054 0.000 0.852 302 N CB -0.390 38.054 38.487 -0.072 0.000 0.998 302 N HN 0.433 nan 8.380 nan 0.000 0.424 303 M N 0.057 119.628 119.600 -0.048 0.000 2.260 303 M HA -0.120 4.361 4.480 0.001 0.000 0.261 303 M C 1.685 177.989 176.300 0.006 0.000 1.066 303 M CA 1.246 56.529 55.300 -0.028 0.000 1.082 303 M CB -0.207 32.372 32.600 -0.035 0.000 1.388 303 M HN 0.116 nan 8.290 nan 0.000 0.419 304 I N -0.687 119.897 120.570 0.024 0.000 2.429 304 I HA -0.180 3.991 4.170 0.001 0.000 0.247 304 I C 2.289 178.423 176.117 0.029 0.000 1.099 304 I CA 0.886 62.225 61.300 0.065 0.000 1.422 304 I CB -0.237 37.841 38.000 0.130 0.000 1.112 304 I HN 0.193 nan 8.210 nan 0.000 0.430 305 K N 0.790 121.197 120.400 0.013 0.000 1.985 305 K HA -0.091 4.230 4.320 0.001 0.000 0.210 305 K C 0.815 177.410 176.600 -0.008 0.000 1.047 305 K CA 1.018 57.306 56.287 0.002 0.000 0.932 305 K CB -0.115 32.381 32.500 -0.006 0.000 0.716 305 K HN 0.265 nan 8.250 nan 0.000 0.439 306 N N 0.000 118.692 118.700 -0.013 0.000 1.763 306 N HA 0.000 4.741 4.740 0.001 0.000 0.220 306 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 306 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 306 N HN 0.000 nan 8.380 nan 0.000 0.667