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 2blb_1_A DATA FIRST_RESID 2 DATA SEQUENCE ENLSDVFDIY AICACCKVAP TSAGTKNEPF SPRTFRGLGN KGTLPWKCNS DATA SEQUENCE VDMKYFSSVT TYVDESKYEK LKWKRERYLR MEASQXXXXX XXXXXXXXXX DATA SEQUENCE XXXXKLQNVV VMGRSSWESI PKQYKPLPNR INVVLSKTLT KEDVKEKVFI DATA SEQUENCE IDSIDDLLLL LKKLKYYKCF IIGGAQVYRE CLSRNLIKQI YFTRINGAYP DATA SEQUENCE CDVFFPEFDE SEFRVTSVSE VYNSKGTTLD FLVYSKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.614 176.600 0.023 0.000 1.382 2 E CA 0.000 56.440 56.400 0.066 0.000 0.976 2 E CB 0.000 29.721 29.700 0.035 0.000 0.812 3 N N 0.703 119.384 118.700 -0.031 0.000 2.414 3 N HA 0.100 4.843 4.740 0.004 0.000 0.256 3 N C 0.724 176.186 175.510 -0.081 0.000 1.029 3 N CA -0.414 52.616 53.050 -0.033 0.000 0.948 3 N CB 0.575 39.047 38.487 -0.024 0.000 1.102 3 N HN 0.341 nan 8.380 nan 0.000 0.496 4 L N 2.874 124.082 121.223 -0.025 0.000 2.042 4 L HA -0.180 4.163 4.340 0.004 0.000 0.210 4 L C 2.657 179.616 176.870 0.149 0.000 1.076 4 L CA 1.395 56.270 54.840 0.058 0.000 0.749 4 L CB -1.966 40.182 42.059 0.150 0.000 0.893 4 L HN 0.690 nan 8.230 nan 0.000 0.432 5 S N -0.139 115.628 115.700 0.113 0.000 2.380 5 S HA -0.287 4.186 4.470 0.004 0.000 0.229 5 S C 1.823 176.496 174.600 0.121 0.000 1.043 5 S CA 2.147 60.430 58.200 0.139 0.000 1.038 5 S CB -0.215 63.057 63.200 0.120 0.000 0.872 5 S HN 0.550 nan 8.310 nan 0.000 0.456 6 D N -0.100 120.320 120.400 0.034 0.000 2.162 6 D HA 0.004 4.647 4.640 0.004 0.000 0.205 6 D C 1.955 178.198 176.300 -0.096 0.000 0.964 6 D CA 1.100 55.101 54.000 0.001 0.000 0.847 6 D CB -0.374 40.405 40.800 -0.035 0.000 0.988 6 D HN 0.303 nan 8.370 nan 0.000 0.480 7 V N -0.151 119.616 119.914 -0.246 0.000 2.332 7 V HA -0.211 3.912 4.120 0.004 0.000 0.248 7 V C 1.439 177.153 176.094 -0.634 0.000 1.055 7 V CA 1.505 63.460 62.300 -0.574 0.000 1.038 7 V CB -0.540 30.661 31.823 -1.036 0.000 0.651 7 V HN 0.224 nan 8.190 nan 0.000 0.450 8 F N -0.694 119.219 119.950 -0.062 0.000 2.647 8 F HA 0.324 4.885 4.527 0.056 0.000 0.300 8 F C 0.635 176.450 175.800 0.025 0.000 1.106 8 F CA -0.723 57.290 58.000 0.022 0.000 1.313 8 F CB -0.361 38.689 39.000 0.084 0.000 1.007 8 F HN 0.116 nan 8.300 nan 0.000 0.536 9 D N 2.003 122.462 120.400 0.098 0.000 2.802 9 D HA -0.225 4.418 4.640 0.004 0.000 0.229 9 D C -0.063 176.134 176.300 -0.173 0.000 1.203 9 D CA 0.607 54.603 54.000 -0.006 0.000 0.712 9 D CB -0.907 39.694 40.800 -0.332 0.000 0.973 9 D HN 0.338 nan 8.370 nan 0.000 0.407 10 I N 1.808 122.463 120.570 0.142 0.000 2.278 10 I HA 0.109 4.282 4.170 0.004 0.000 0.296 10 I C 0.788 177.115 176.117 0.350 0.000 1.121 10 I CA -0.263 61.116 61.300 0.131 0.000 1.267 10 I CB -0.033 38.059 38.000 0.153 0.000 1.447 10 I HN 0.011 nan 8.210 nan 0.000 0.509 11 Y N 4.276 124.553 120.300 -0.039 0.000 2.376 11 Y HA 0.715 5.263 4.550 -0.004 0.000 0.325 11 Y C 0.529 176.556 175.900 0.211 0.000 1.199 11 Y CA -1.461 56.666 58.100 0.046 0.000 1.206 11 Y CB 1.752 40.122 38.460 -0.149 0.000 1.229 11 Y HN 0.516 nan 8.280 nan 0.000 0.480 12 A N 3.654 126.778 122.820 0.507 0.000 2.355 12 A HA 0.703 5.026 4.320 0.004 0.000 0.317 12 A C -1.369 176.551 177.584 0.559 0.000 1.094 12 A CA -0.711 51.623 52.037 0.494 0.000 0.764 12 A CB 1.205 20.383 19.000 0.297 0.000 1.230 12 A HN 0.791 nan 8.150 nan 0.000 0.448 13 I N 2.565 123.486 120.570 0.585 0.000 2.582 13 I HA 0.695 4.868 4.170 0.004 0.000 0.292 13 I C -0.569 175.775 176.117 0.379 0.000 1.066 13 I CA -0.474 61.133 61.300 0.511 0.000 1.053 13 I CB 1.514 39.817 38.000 0.505 0.000 1.241 13 I HN 1.090 nan 8.210 nan 0.000 0.421 14 C N 4.545 123.949 119.300 0.173 0.000 3.320 14 C HA 0.985 5.448 4.460 0.004 0.000 0.335 14 C C -0.943 173.958 174.990 -0.149 0.000 1.430 14 C CA -0.400 58.650 59.018 0.053 0.000 1.271 14 C CB 1.023 28.663 27.740 -0.166 0.000 1.609 14 C HN 1.048 nan 8.230 nan 0.000 0.457 15 A N 0.277 123.024 122.820 -0.123 0.000 2.381 15 A HA 0.843 5.166 4.320 0.004 0.000 0.299 15 A C -0.736 176.778 177.584 -0.116 0.000 1.049 15 A CA -0.285 51.621 52.037 -0.218 0.000 0.715 15 A CB 0.774 19.760 19.000 -0.024 0.000 1.222 15 A HN 1.370 nan 8.150 nan 0.000 0.428 16 C N 1.077 120.151 119.300 -0.377 0.000 2.779 16 C HA 0.891 5.354 4.460 0.004 0.000 0.314 16 C C 0.396 175.466 174.990 0.133 0.000 1.231 16 C CA -0.658 58.359 59.018 -0.002 0.000 1.652 16 C CB 0.792 28.512 27.740 -0.033 0.000 2.198 16 C HN 1.186 nan 8.230 nan 0.000 0.483 17 C N 0.259 119.801 119.300 0.403 0.000 3.108 17 C HA 0.704 5.167 4.460 0.004 0.000 0.321 17 C C -0.498 174.701 174.990 0.349 0.000 1.357 17 C CA -1.120 58.158 59.018 0.432 0.000 1.562 17 C CB 0.571 28.661 27.740 0.582 0.000 2.003 17 C HN 0.907 nan 8.230 nan 0.000 0.460 18 K N 0.618 121.106 120.400 0.146 0.000 2.276 18 K HA 0.471 4.793 4.320 0.004 0.000 0.259 18 K C -0.777 175.861 176.600 0.063 0.000 1.001 18 K CA -0.152 56.098 56.287 -0.062 0.000 0.927 18 K CB 0.746 33.130 32.500 -0.193 0.000 0.969 18 K HN 0.534 nan 8.250 nan 0.000 0.490 19 V N 2.352 122.302 119.914 0.060 0.000 2.350 19 V HA 0.191 4.313 4.120 0.004 0.000 0.276 19 V C 0.100 176.228 176.094 0.057 0.000 1.028 19 V CA -0.911 61.478 62.300 0.147 0.000 0.860 19 V CB 0.973 32.964 31.823 0.280 0.000 0.990 19 V HN 0.852 nan 8.190 nan 0.000 0.453 20 A N 9.024 131.883 122.820 0.066 0.000 2.492 20 A HA 0.510 4.833 4.320 0.004 0.000 0.254 20 A C -1.379 176.225 177.584 0.033 0.000 1.091 20 A CA -0.679 51.371 52.037 0.022 0.000 0.768 20 A CB -0.253 18.774 19.000 0.046 0.000 1.028 20 A HN 0.691 nan 8.150 nan 0.000 0.498 21 P HA 0.407 nan 4.420 nan 0.000 0.293 21 P C 0.064 177.366 177.300 0.003 0.000 1.298 21 P CA 0.178 63.267 63.100 -0.017 0.000 0.757 21 P CB 0.675 32.336 31.700 -0.065 0.000 1.262 22 T N -5.502 109.049 114.554 -0.004 0.000 2.681 22 T HA 0.410 4.762 4.350 0.004 0.000 0.296 22 T C 0.047 174.744 174.700 -0.004 0.000 1.157 22 T CA -0.610 61.493 62.100 0.005 0.000 1.025 22 T CB 0.529 69.409 68.868 0.020 0.000 1.441 22 T HN 0.183 nan 8.240 nan 0.000 0.504 23 S N 0.101 115.802 115.700 0.002 0.000 2.624 23 S HA 0.738 5.211 4.470 0.004 0.000 0.246 23 S C -0.039 174.563 174.600 0.005 0.000 1.072 23 S CA -0.111 58.090 58.200 0.001 0.000 1.045 23 S CB -0.250 62.951 63.200 0.002 0.000 0.851 23 S HN 1.176 nan 8.310 nan 0.000 0.480 24 A N 0.368 123.193 122.820 0.007 0.000 2.590 24 A HA 0.795 5.118 4.320 0.004 0.000 0.294 24 A C -0.126 177.465 177.584 0.012 0.000 1.046 24 A CA -0.137 51.906 52.037 0.010 0.000 0.684 24 A CB 0.522 19.528 19.000 0.011 0.000 1.279 24 A HN 1.241 nan 8.150 nan 0.000 0.415 25 G N -0.215 108.592 108.800 0.012 0.000 2.697 25 G HA2 0.359 4.322 3.960 0.004 0.000 0.686 25 G HA3 0.359 4.322 3.960 0.004 0.000 0.686 25 G C 0.357 175.263 174.900 0.010 0.000 1.179 25 G CA 0.412 45.520 45.100 0.014 0.000 0.765 25 G HN 2.305 nan 8.290 nan 0.000 0.649 26 T N -1.679 112.881 114.554 0.010 0.000 3.148 26 T HA 0.141 4.494 4.350 0.004 0.000 0.253 26 T C 1.772 176.472 174.700 -0.001 0.000 1.134 26 T CA 1.408 63.513 62.100 0.007 0.000 1.051 26 T CB 0.070 68.943 68.868 0.008 0.000 0.959 26 T HN 0.520 nan 8.240 nan 0.000 0.525 27 K N 1.484 121.883 120.400 -0.001 0.000 2.418 27 K HA 0.182 4.504 4.320 0.004 0.000 0.195 27 K C 0.890 177.464 176.600 -0.044 0.000 1.035 27 K CA -0.109 56.168 56.287 -0.018 0.000 1.003 27 K CB -0.186 32.319 32.500 0.009 0.000 0.793 27 K HN 0.446 nan 8.250 nan 0.000 0.494 28 N N 2.293 120.976 118.700 -0.028 0.000 2.440 28 N HA -0.069 4.674 4.740 0.004 0.000 0.265 28 N C -0.699 174.773 175.510 -0.062 0.000 1.239 28 N CA 0.411 53.433 53.050 -0.046 0.000 0.909 28 N CB 0.396 38.863 38.487 -0.034 0.000 1.066 28 N HN 0.183 nan 8.380 nan 0.000 0.474 29 E N 4.112 124.251 120.200 -0.101 0.000 3.351 29 E HA 0.119 4.472 4.350 0.004 0.000 0.220 29 E C -1.641 174.869 176.600 -0.151 0.000 1.150 29 E CA -1.384 54.960 56.400 -0.093 0.000 1.359 29 E CB 0.854 30.481 29.700 -0.121 0.000 1.365 29 E HN 0.615 nan 8.360 nan 0.000 0.434 30 P HA -0.122 nan 4.420 nan 0.000 0.234 30 P C 0.143 176.948 177.300 -0.824 0.000 1.162 30 P CA 0.999 63.756 63.100 -0.571 0.000 0.759 30 P CB -0.086 31.158 31.700 -0.759 0.000 0.813 31 F N -1.130 118.793 119.950 -0.044 0.000 2.777 31 F HA 0.209 4.738 4.527 0.004 0.000 0.361 31 F C 0.983 176.756 175.800 -0.045 0.000 1.254 31 F CA -0.732 57.243 58.000 -0.042 0.000 1.181 31 F CB 0.154 39.134 39.000 -0.034 0.000 1.082 31 F HN -0.246 nan 8.300 nan 0.000 0.510 32 S N 2.006 117.735 115.700 0.049 0.000 2.537 32 S HA 0.097 4.569 4.470 0.004 0.000 0.286 32 S C -1.199 173.418 174.600 0.027 0.000 1.299 32 S CA -0.854 57.358 58.200 0.019 0.000 1.067 32 S CB 0.887 64.066 63.200 -0.036 0.000 0.864 32 S HN 0.066 nan 8.310 nan 0.000 0.494 33 P HA -0.006 nan 4.420 nan 0.000 0.222 33 P C -0.220 177.093 177.300 0.022 0.000 1.147 33 P CA 0.930 64.044 63.100 0.023 0.000 0.790 33 P CB 0.148 31.854 31.700 0.011 0.000 0.780 34 R N -0.510 120.008 120.500 0.031 0.000 2.233 34 R HA 0.243 4.586 4.340 0.004 0.000 0.334 34 R C 0.690 177.020 176.300 0.048 0.000 1.037 34 R CA -0.071 56.069 56.100 0.066 0.000 0.920 34 R CB 0.300 30.667 30.300 0.112 0.000 1.137 34 R HN -0.025 nan 8.270 nan 0.000 0.492 35 T N 1.866 116.411 114.554 -0.015 0.000 2.788 35 T HA -0.076 4.277 4.350 0.004 0.000 0.268 35 T C 0.291 174.788 174.700 -0.339 0.000 1.044 35 T CA 1.405 63.362 62.100 -0.238 0.000 1.139 35 T CB -0.016 68.596 68.868 -0.427 0.000 0.867 35 T HN 0.302 nan 8.240 nan 0.000 0.454 36 F N 2.062 122.115 119.950 0.173 0.000 2.310 36 F HA 0.394 4.924 4.527 0.005 0.000 0.365 36 F C 1.208 177.225 175.800 0.361 0.000 1.080 36 F CA -0.955 57.195 58.000 0.250 0.000 1.187 36 F CB 0.505 39.689 39.000 0.306 0.000 1.465 36 F HN 0.005 nan 8.300 nan 0.000 0.496 37 R N 0.052 120.823 120.500 0.452 0.000 2.541 37 R HA 0.322 4.665 4.340 0.004 0.000 0.332 37 R C 0.637 177.291 176.300 0.590 0.000 0.951 37 R CA -0.255 56.162 56.100 0.529 0.000 1.136 37 R CB 0.368 30.928 30.300 0.434 0.000 1.449 37 R HN 0.541 nan 8.270 nan 0.000 0.531 38 G N 1.487 110.578 108.800 0.485 0.000 2.372 38 G HA2 0.297 4.260 3.960 0.004 0.000 0.286 38 G HA3 0.297 4.260 3.960 0.004 0.000 0.286 38 G C 0.103 175.156 174.900 0.255 0.000 1.153 38 G CA -0.436 44.867 45.100 0.337 0.000 0.985 38 G HN 0.089 nan 8.290 nan 0.000 0.429 39 L N 2.724 123.992 121.223 0.074 0.000 2.362 39 L HA 0.549 4.892 4.340 0.004 0.000 0.204 39 L C 1.278 178.092 176.870 -0.093 0.000 1.060 39 L CA 1.457 56.354 54.840 0.095 0.000 0.827 39 L CB -0.078 42.090 42.059 0.181 0.000 1.027 39 L HN 0.645 nan 8.230 nan 0.000 0.474 40 G N -1.056 107.613 108.800 -0.217 0.000 2.649 40 G HA2 0.378 4.340 3.960 0.004 0.000 0.290 40 G HA3 0.378 4.340 3.960 0.004 0.000 0.290 40 G C -1.925 172.807 174.900 -0.280 0.000 1.426 40 G CA -0.506 44.435 45.100 -0.264 0.000 0.794 40 G HN 0.062 nan 8.290 nan 0.000 0.483 41 N N 0.004 118.560 118.700 -0.241 0.000 2.521 41 N HA 0.160 4.903 4.740 0.004 0.000 0.269 41 N C -0.545 174.876 175.510 -0.149 0.000 1.079 41 N CA -0.642 52.297 53.050 -0.185 0.000 0.980 41 N CB 1.310 39.700 38.487 -0.161 0.000 1.667 41 N HN 0.391 nan 8.380 nan 0.000 0.498 42 K N 2.227 122.563 120.400 -0.107 0.000 3.311 42 K HA -0.198 4.125 4.320 0.004 0.000 0.270 42 K C 0.787 177.328 176.600 -0.098 0.000 0.927 42 K CA 1.286 57.522 56.287 -0.085 0.000 0.706 42 K CB -1.984 30.471 32.500 -0.074 0.000 1.418 42 K HN 1.095 nan 8.250 nan 0.000 0.459 43 G N -0.947 107.791 108.800 -0.103 0.000 2.175 43 G HA2 -0.381 3.582 3.960 0.004 0.000 0.265 43 G HA3 -0.381 3.582 3.960 0.004 0.000 0.265 43 G C 0.265 175.084 174.900 -0.134 0.000 0.979 43 G CA 1.277 46.315 45.100 -0.103 0.000 0.663 43 G HN 0.753 nan 8.290 nan 0.000 0.533 44 T N -1.502 112.947 114.554 -0.175 0.000 2.778 44 T HA 0.659 5.012 4.350 0.004 0.000 0.293 44 T C 0.044 174.539 174.700 -0.343 0.000 1.144 44 T CA -1.104 60.859 62.100 -0.228 0.000 1.010 44 T CB 1.567 70.311 68.868 -0.207 0.000 1.325 44 T HN 0.448 nan 8.240 nan 0.000 0.515 45 L N 2.009 122.945 121.223 -0.477 0.000 2.462 45 L HA 0.199 4.542 4.340 0.004 0.000 0.272 45 L C -1.464 174.874 176.870 -0.887 0.000 1.166 45 L CA -1.586 52.741 54.840 -0.856 0.000 0.880 45 L CB 0.166 41.524 42.059 -1.168 0.000 1.142 45 L HN 0.501 nan 8.230 nan 0.000 0.473 46 P HA -0.205 nan 4.420 nan 0.000 0.216 46 P C 0.090 176.994 177.300 -0.661 0.000 1.167 46 P CA 1.356 64.176 63.100 -0.466 0.000 0.914 46 P CB -0.015 31.622 31.700 -0.105 0.000 0.793 47 W N 0.258 121.193 121.300 -0.609 0.000 1.833 47 W HA 0.376 5.038 4.660 0.004 0.000 0.390 47 W C 0.458 176.718 176.519 -0.432 0.000 1.680 47 W CA -0.777 56.020 57.345 -0.913 0.000 1.828 47 W CB -0.306 28.784 29.460 -0.617 0.000 1.357 47 W HN -0.326 nan 8.180 nan 0.000 0.720 48 K N 1.216 121.595 120.400 -0.035 0.000 2.110 48 K HA 0.330 4.653 4.320 0.004 0.000 0.263 48 K C -0.223 176.490 176.600 0.189 0.000 0.975 48 K CA -0.755 55.529 56.287 -0.004 0.000 0.895 48 K CB 0.699 33.207 32.500 0.014 0.000 1.060 48 K HN 0.839 nan 8.250 nan 0.000 0.448 49 C N 3.489 122.837 119.300 0.080 0.000 1.537 49 C HA -0.051 4.411 4.460 0.004 0.000 0.459 49 C C 0.312 175.410 174.990 0.181 0.000 1.461 49 C CA -0.803 58.289 59.018 0.123 0.000 1.623 49 C CB -1.703 26.064 27.740 0.045 0.000 3.004 49 C HN 0.730 nan 8.230 nan 0.000 0.599 50 N N 3.419 122.274 118.700 0.259 0.000 2.406 50 N HA 0.070 4.813 4.740 0.004 0.000 0.251 50 N C 1.089 176.647 175.510 0.080 0.000 1.069 50 N CA 0.671 53.783 53.050 0.104 0.000 0.947 50 N CB 1.508 39.938 38.487 -0.093 0.000 1.111 50 N HN 0.926 nan 8.380 nan 0.000 0.497 51 S N 3.164 118.904 115.700 0.066 0.000 2.369 51 S HA -0.163 4.310 4.470 0.004 0.000 0.225 51 S C 1.880 176.529 174.600 0.081 0.000 1.043 51 S CA 1.770 60.008 58.200 0.063 0.000 1.074 51 S CB -0.185 63.048 63.200 0.055 0.000 0.962 51 S HN 0.430 nan 8.310 nan 0.000 0.433 52 V N 1.818 121.787 119.914 0.093 0.000 2.219 52 V HA -0.228 3.894 4.120 0.004 0.000 0.248 52 V C 2.377 178.582 176.094 0.186 0.000 1.053 52 V CA 2.574 64.955 62.300 0.135 0.000 1.009 52 V CB -1.194 30.725 31.823 0.160 0.000 0.636 52 V HN 0.685 nan 8.190 nan 0.000 0.445 53 D N -0.613 119.897 120.400 0.184 0.000 2.104 53 D HA -0.282 4.361 4.640 0.004 0.000 0.194 53 D C 2.084 178.551 176.300 0.278 0.000 0.994 53 D CA 2.013 56.176 54.000 0.272 0.000 0.830 53 D CB -0.214 40.621 40.800 0.059 0.000 0.959 53 D HN 0.325 nan 8.370 nan 0.000 0.452 54 M N 0.579 120.288 119.600 0.182 0.000 2.108 54 M HA -0.220 4.262 4.480 0.004 0.000 0.257 54 M C 1.950 178.354 176.300 0.173 0.000 1.071 54 M CA 1.857 57.256 55.300 0.164 0.000 1.093 54 M CB -0.273 32.380 32.600 0.088 0.000 1.345 54 M HN -0.025 nan 8.290 nan 0.000 0.403 55 K N -1.625 118.850 120.400 0.126 0.000 2.062 55 K HA -0.203 4.120 4.320 0.004 0.000 0.205 55 K C 2.108 178.730 176.600 0.036 0.000 1.051 55 K CA 1.557 57.884 56.287 0.067 0.000 0.941 55 K CB -0.475 32.058 32.500 0.055 0.000 0.719 55 K HN 0.498 nan 8.250 nan 0.000 0.440 56 Y N 0.747 120.997 120.300 -0.083 0.000 2.070 56 Y HA -0.307 4.245 4.550 0.004 0.000 0.279 56 Y C 2.025 177.843 175.900 -0.138 0.000 1.134 56 Y CA 2.157 60.114 58.100 -0.237 0.000 1.113 56 Y CB -0.844 37.349 38.460 -0.444 0.000 0.981 56 Y HN 0.132 nan 8.280 nan 0.000 0.487 57 F N 0.342 120.316 119.950 0.040 0.000 2.063 57 F HA -0.359 4.172 4.527 0.005 0.000 0.298 57 F C 2.801 178.466 175.800 -0.225 0.000 1.105 57 F CA 2.403 60.352 58.000 -0.086 0.000 1.215 57 F CB -1.292 37.727 39.000 0.030 0.000 0.972 57 F HN 0.192 nan 8.300 nan 0.000 0.483 58 S N -0.779 114.843 115.700 -0.130 0.000 2.365 58 S HA -0.280 4.193 4.470 0.004 0.000 0.225 58 S C 2.363 176.773 174.600 -0.317 0.000 1.039 58 S CA 1.860 59.931 58.200 -0.216 0.000 1.033 58 S CB -1.096 62.086 63.200 -0.029 0.000 0.887 58 S HN 0.667 nan 8.310 nan 0.000 0.447 59 S N 0.290 115.821 115.700 -0.281 0.000 2.363 59 S HA -0.119 4.353 4.470 0.004 0.000 0.218 59 S C 1.907 176.317 174.600 -0.316 0.000 1.035 59 S CA 2.021 60.070 58.200 -0.252 0.000 1.043 59 S CB -1.018 62.025 63.200 -0.262 0.000 0.986 59 S HN 0.389 nan 8.310 nan 0.000 0.423 60 V N 2.280 121.869 119.914 -0.542 0.000 2.278 60 V HA -0.228 3.894 4.120 0.004 0.000 0.251 60 V C 2.833 178.635 176.094 -0.486 0.000 1.062 60 V CA 2.495 64.470 62.300 -0.543 0.000 1.038 60 V CB -1.804 29.522 31.823 -0.827 0.000 0.646 60 V HN 0.896 nan 8.190 nan 0.000 0.447 61 T N -2.065 111.986 114.554 -0.838 0.000 3.072 61 T HA -0.094 4.258 4.350 0.004 0.000 0.266 61 T C 1.441 175.926 174.700 -0.359 0.000 1.127 61 T CA 1.394 62.932 62.100 -0.937 0.000 1.107 61 T CB -0.402 67.697 68.868 -1.281 0.000 0.910 61 T HN 0.687 nan 8.240 nan 0.000 0.513 62 T N -2.480 111.933 114.554 -0.235 0.000 2.990 62 T HA 0.219 4.571 4.350 0.004 0.000 0.250 62 T C 0.343 175.049 174.700 0.010 0.000 1.041 62 T CA -0.617 61.428 62.100 -0.091 0.000 1.010 62 T CB -0.550 68.249 68.868 -0.114 0.000 1.003 62 T HN 0.378 nan 8.240 nan 0.000 0.499 63 Y N 4.088 124.353 120.300 -0.058 0.000 2.544 63 Y HA 0.408 4.959 4.550 0.002 0.000 0.330 63 Y C -0.179 175.787 175.900 0.110 0.000 1.136 63 Y CA -1.001 57.101 58.100 0.003 0.000 1.417 63 Y CB 0.424 38.884 38.460 0.000 0.000 1.229 63 Y HN 0.205 nan 8.280 nan 0.000 0.532 64 V N 3.053 122.725 119.914 -0.404 0.000 2.925 64 V HA 0.475 4.598 4.120 0.004 0.000 0.311 64 V C -1.287 174.299 176.094 -0.846 0.000 1.104 64 V CA -1.023 60.932 62.300 -0.574 0.000 0.954 64 V CB 2.129 33.640 31.823 -0.519 0.000 1.022 64 V HN 0.695 nan 8.190 nan 0.000 0.427 65 D N 2.040 121.840 120.400 -1.000 0.000 2.438 65 D HA 0.363 5.005 4.640 0.004 0.000 0.257 65 D C 0.879 176.961 176.300 -0.363 0.000 1.148 65 D CA -0.251 53.506 54.000 -0.405 0.000 0.902 65 D CB 1.782 42.663 40.800 0.136 0.000 1.062 65 D HN 0.734 nan 8.370 nan 0.000 0.518 66 E N 0.564 120.565 120.200 -0.331 0.000 2.164 66 E HA -0.278 4.075 4.350 0.004 0.000 0.206 66 E C 1.892 178.444 176.600 -0.079 0.000 1.032 66 E CA 2.209 58.470 56.400 -0.231 0.000 0.832 66 E CB 0.153 29.733 29.700 -0.199 0.000 0.742 66 E HN 0.571 nan 8.360 nan 0.000 0.460 67 S N 0.732 116.403 115.700 -0.047 0.000 2.343 67 S HA -0.199 4.273 4.470 0.004 0.000 0.212 67 S C 1.734 176.359 174.600 0.041 0.000 1.033 67 S CA 1.163 59.361 58.200 -0.002 0.000 1.004 67 S CB -0.476 62.727 63.200 0.005 0.000 0.977 67 S HN 0.139 nan 8.310 nan 0.000 0.427 68 K N 0.517 120.973 120.400 0.094 0.000 2.304 68 K HA -0.229 4.093 4.320 0.004 0.000 0.204 68 K C 1.914 178.614 176.600 0.168 0.000 1.044 68 K CA 1.680 58.055 56.287 0.146 0.000 0.932 68 K CB -0.606 32.046 32.500 0.255 0.000 0.735 68 K HN 0.582 nan 8.250 nan 0.000 0.468 69 Y N 2.375 122.713 120.300 0.063 0.000 2.097 69 Y HA -0.307 4.257 4.550 0.024 0.000 0.282 69 Y C 2.196 178.020 175.900 -0.126 0.000 1.152 69 Y CA 1.825 59.949 58.100 0.039 0.000 1.136 69 Y CB -0.237 38.186 38.460 -0.063 0.000 0.975 69 Y HN -0.001 nan 8.280 nan 0.000 0.498 70 E N 0.794 120.861 120.200 -0.222 0.000 2.114 70 E HA -0.283 4.069 4.350 0.004 0.000 0.199 70 E C 2.224 178.323 176.600 -0.835 0.000 1.008 70 E CA 1.880 57.922 56.400 -0.598 0.000 0.810 70 E CB -0.372 29.007 29.700 -0.536 0.000 0.739 70 E HN 0.573 nan 8.360 nan 0.000 0.456 71 K N -0.196 119.927 120.400 -0.462 0.000 1.978 71 K HA -0.203 4.120 4.320 0.004 0.000 0.214 71 K C 1.970 178.451 176.600 -0.199 0.000 1.049 71 K CA 1.628 57.796 56.287 -0.199 0.000 0.939 71 K CB -0.312 32.176 32.500 -0.020 0.000 0.721 71 K HN 0.047 nan 8.250 nan 0.000 0.441 72 L N 1.998 123.059 121.223 -0.270 0.000 2.089 72 L HA -0.220 4.122 4.340 0.004 0.000 0.213 72 L C 2.510 179.124 176.870 -0.426 0.000 1.079 72 L CA 1.837 56.491 54.840 -0.310 0.000 0.758 72 L CB -0.716 41.151 42.059 -0.320 0.000 0.891 72 L HN 0.297 nan 8.230 nan 0.000 0.433 73 K N -1.240 118.726 120.400 -0.723 0.000 2.032 73 K HA -0.228 4.095 4.320 0.004 0.000 0.209 73 K C 2.149 178.619 176.600 -0.217 0.000 1.048 73 K CA 1.678 57.580 56.287 -0.643 0.000 0.927 73 K CB -0.220 31.793 32.500 -0.813 0.000 0.712 73 K HN 0.257 nan 8.250 nan 0.000 0.441 74 W N 1.456 122.637 121.300 -0.198 0.000 2.352 74 W HA -0.144 4.502 4.660 -0.024 0.000 0.322 74 W C 2.219 178.670 176.519 -0.113 0.000 1.208 74 W CA 0.991 58.265 57.345 -0.118 0.000 1.286 74 W CB -1.193 28.213 29.460 -0.089 0.000 1.167 74 W HN 0.202 nan 8.180 nan 0.000 0.469 75 K N 0.515 120.991 120.400 0.127 0.000 2.066 75 K HA -0.308 4.014 4.320 0.004 0.000 0.221 75 K C 2.163 178.732 176.600 -0.052 0.000 1.056 75 K CA 2.815 59.104 56.287 0.003 0.000 0.950 75 K CB -0.354 32.102 32.500 -0.074 0.000 0.726 75 K HN 0.014 nan 8.250 nan 0.000 0.456 76 R N 0.324 120.749 120.500 -0.124 0.000 2.070 76 R HA -0.127 4.216 4.340 0.004 0.000 0.232 76 R C 2.474 178.799 176.300 0.043 0.000 1.138 76 R CA 2.075 58.090 56.100 -0.143 0.000 0.936 76 R CB -0.361 29.853 30.300 -0.144 0.000 0.839 76 R HN 0.386 nan 8.270 nan 0.000 0.429 77 E N 0.152 120.387 120.200 0.059 0.000 2.086 77 E HA -0.283 4.069 4.350 0.004 0.000 0.205 77 E C 2.171 178.820 176.600 0.081 0.000 1.027 77 E CA 1.198 57.653 56.400 0.092 0.000 0.830 77 E CB -0.131 29.640 29.700 0.118 0.000 0.751 77 E HN 0.155 nan 8.360 nan 0.000 0.456 78 R N 0.286 120.831 120.500 0.075 0.000 2.115 78 R HA -0.224 4.119 4.340 0.004 0.000 0.239 78 R C 2.357 178.685 176.300 0.047 0.000 1.133 78 R CA 2.040 58.166 56.100 0.043 0.000 0.935 78 R CB -0.930 29.391 30.300 0.035 0.000 0.853 78 R HN 0.334 nan 8.270 nan 0.000 0.433 79 Y N 1.486 121.760 120.300 -0.045 0.000 2.114 79 Y HA -0.245 4.278 4.550 -0.044 0.000 0.282 79 Y C 2.304 178.209 175.900 0.010 0.000 1.165 79 Y CA 1.941 60.017 58.100 -0.041 0.000 1.148 79 Y CB -0.580 37.812 38.460 -0.113 0.000 0.972 79 Y HN 0.064 nan 8.280 nan 0.000 0.504 80 L N -0.074 121.191 121.223 0.070 0.000 1.990 80 L HA -0.321 4.022 4.340 0.004 0.000 0.213 80 L C 2.715 179.534 176.870 -0.084 0.000 1.072 80 L CA 2.004 56.859 54.840 0.025 0.000 0.755 80 L CB -0.636 41.501 42.059 0.128 0.000 0.889 80 L HN 0.226 nan 8.230 nan 0.000 0.432 81 R N 0.189 120.658 120.500 -0.052 0.000 2.062 81 R HA -0.151 4.192 4.340 0.004 0.000 0.231 81 R C 2.326 178.566 176.300 -0.100 0.000 1.136 81 R CA 1.789 57.856 56.100 -0.055 0.000 0.948 81 R CB -0.523 29.762 30.300 -0.026 0.000 0.845 81 R HN 0.465 nan 8.270 nan 0.000 0.430 82 M N 0.311 119.836 119.600 -0.126 0.000 2.530 82 M HA -0.086 4.397 4.480 0.004 0.000 0.261 82 M C 1.696 177.872 176.300 -0.206 0.000 1.067 82 M CA 1.748 56.966 55.300 -0.137 0.000 1.071 82 M CB -0.228 32.307 32.600 -0.109 0.000 1.405 82 M HN 0.136 nan 8.290 nan 0.000 0.478 83 E N 1.194 121.209 120.200 -0.308 0.000 2.102 83 E HA 0.017 4.370 4.350 0.004 0.000 0.190 83 E C 2.078 178.587 176.600 -0.152 0.000 0.971 83 E CA 0.806 57.013 56.400 -0.320 0.000 0.821 83 E CB -0.029 29.369 29.700 -0.503 0.000 0.777 83 E HN 0.597 nan 8.360 nan 0.000 0.460 84 A N 1.350 124.101 122.820 -0.115 0.000 2.121 84 A HA -0.064 4.259 4.320 0.004 0.000 0.218 84 A C 1.530 179.086 177.584 -0.047 0.000 1.154 84 A CA 0.870 52.872 52.037 -0.059 0.000 0.679 84 A CB -0.709 18.268 19.000 -0.039 0.000 0.795 84 A HN 0.422 nan 8.150 nan 0.000 0.458 85 S N -2.014 113.651 115.700 -0.057 0.000 2.572 85 S HA 0.470 4.942 4.470 0.004 0.000 0.267 85 S C -0.031 174.550 174.600 -0.032 0.000 1.361 85 S CA 0.890 59.065 58.200 -0.042 0.000 1.009 85 S CB 0.560 63.733 63.200 -0.046 0.000 0.888 85 S HN 1.871 nan 8.310 nan 0.000 0.553 107 L N 2.570 123.693 121.223 -0.167 0.000 2.295 107 L HA 0.551 4.894 4.340 0.004 0.000 0.281 107 L C -1.064 175.725 176.870 -0.136 0.000 1.018 107 L CA 0.491 55.204 54.840 -0.211 0.000 0.841 107 L CB 0.816 42.639 42.059 -0.395 0.000 1.218 107 L HN 0.634 nan 8.230 nan 0.000 0.424 108 Q N 2.910 122.696 119.800 -0.023 0.000 2.572 108 Q HA 0.567 4.910 4.340 0.004 0.000 0.284 108 Q C -0.843 175.259 176.000 0.170 0.000 1.091 108 Q CA -1.177 54.650 55.803 0.040 0.000 0.840 108 Q CB 1.332 30.094 28.738 0.041 0.000 1.433 108 Q HN 0.553 nan 8.270 nan 0.000 0.471 109 N N -0.329 118.487 118.700 0.193 0.000 2.458 109 N HA 0.431 5.174 4.740 0.004 0.000 0.271 109 N C -1.100 174.514 175.510 0.174 0.000 1.210 109 N CA -0.318 52.898 53.050 0.277 0.000 0.978 109 N CB 1.281 39.963 38.487 0.326 0.000 1.206 109 N HN 0.191 nan 8.380 nan 0.000 0.536 110 V N 1.104 121.082 119.914 0.107 0.000 2.459 110 V HA 0.383 4.505 4.120 0.004 0.000 0.295 110 V C -0.003 176.136 176.094 0.075 0.000 1.029 110 V CA -0.785 61.506 62.300 -0.014 0.000 0.874 110 V CB 1.598 33.233 31.823 -0.313 0.000 0.985 110 V HN 0.457 nan 8.190 nan 0.000 0.438 111 V N 3.453 123.419 119.914 0.086 0.000 2.581 111 V HA 0.884 5.007 4.120 0.004 0.000 0.303 111 V C -0.618 175.535 176.094 0.099 0.000 1.041 111 V CA -0.671 61.711 62.300 0.136 0.000 0.907 111 V CB 1.786 33.696 31.823 0.144 0.000 0.994 111 V HN 0.490 nan 8.190 nan 0.000 0.442 112 V N 5.993 125.977 119.914 0.118 0.000 2.577 112 V HA 0.726 4.849 4.120 0.004 0.000 0.303 112 V C -0.168 175.967 176.094 0.069 0.000 1.042 112 V CA -0.355 61.982 62.300 0.061 0.000 0.872 112 V CB 1.592 33.433 31.823 0.030 0.000 0.998 112 V HN 1.159 nan 8.190 nan 0.000 0.423 113 M N 2.805 122.427 119.600 0.037 0.000 2.520 113 M HA 0.849 5.332 4.480 0.004 0.000 0.283 113 M C -0.043 176.258 176.300 0.001 0.000 1.237 113 M CA -0.531 54.788 55.300 0.031 0.000 0.885 113 M CB 2.218 34.882 32.600 0.106 0.000 1.727 113 M HN 0.630 nan 8.290 nan 0.000 0.468 114 G N 1.065 109.852 108.800 -0.021 0.000 2.539 114 G HA2 0.284 4.247 3.960 0.004 0.000 0.258 114 G HA3 0.284 4.247 3.960 0.004 0.000 0.258 114 G C 0.385 175.310 174.900 0.042 0.000 1.202 114 G CA -0.482 44.606 45.100 -0.019 0.000 0.851 114 G HN 1.065 nan 8.290 nan 0.000 0.556 115 R N 0.660 121.182 120.500 0.037 0.000 2.134 115 R HA -0.182 4.160 4.340 0.004 0.000 0.248 115 R C 2.646 179.039 176.300 0.155 0.000 1.143 115 R CA 2.271 58.436 56.100 0.108 0.000 0.957 115 R CB -0.487 29.850 30.300 0.061 0.000 0.867 115 R HN 0.512 nan 8.270 nan 0.000 0.441 116 S N -0.095 115.647 115.700 0.069 0.000 2.378 116 S HA -0.212 4.261 4.470 0.004 0.000 0.221 116 S C 1.934 176.559 174.600 0.041 0.000 1.037 116 S CA 2.010 60.232 58.200 0.037 0.000 1.069 116 S CB -0.345 62.853 63.200 -0.004 0.000 1.006 116 S HN 0.716 nan 8.310 nan 0.000 0.423 117 S N 1.109 116.831 115.700 0.036 0.000 2.400 117 S HA -0.162 4.310 4.470 0.004 0.000 0.232 117 S C 1.677 176.329 174.600 0.087 0.000 1.025 117 S CA 1.201 59.415 58.200 0.023 0.000 0.993 117 S CB -0.946 62.257 63.200 0.004 0.000 0.808 117 S HN 0.812 nan 8.310 nan 0.000 0.478 118 W N 2.558 123.836 121.300 -0.037 0.000 2.355 118 W HA -0.122 4.541 4.660 0.005 0.000 0.309 118 W C 1.636 178.140 176.519 -0.025 0.000 1.206 118 W CA 1.618 58.951 57.345 -0.020 0.000 1.284 118 W CB -0.312 29.140 29.460 -0.013 0.000 1.145 118 W HN 0.422 nan 8.180 nan 0.000 0.502 119 E N 0.572 120.736 120.200 -0.060 0.000 2.106 119 E HA -0.201 4.152 4.350 0.004 0.000 0.192 119 E C 2.157 178.635 176.600 -0.204 0.000 0.984 119 E CA 1.870 58.150 56.400 -0.201 0.000 0.806 119 E CB -0.447 29.235 29.700 -0.031 0.000 0.750 119 E HN 0.180 nan 8.360 nan 0.000 0.458 120 S N 0.509 116.134 115.700 -0.124 0.000 2.711 120 S HA -0.046 4.427 4.470 0.004 0.000 0.237 120 S C 0.581 175.094 174.600 -0.145 0.000 0.971 120 S CA 0.260 58.385 58.200 -0.125 0.000 0.964 120 S CB -0.673 62.464 63.200 -0.104 0.000 0.775 120 S HN 0.082 nan 8.310 nan 0.000 0.540 121 I N 1.454 121.897 120.570 -0.211 0.000 2.433 121 I HA 0.395 4.567 4.170 0.004 0.000 0.292 121 I C -2.767 173.198 176.117 -0.253 0.000 1.001 121 I CA -3.098 58.089 61.300 -0.189 0.000 1.119 121 I CB 2.013 39.881 38.000 -0.219 0.000 1.289 121 I HN -0.168 nan 8.210 nan 0.000 0.438 122 P HA 0.036 nan 4.420 nan 0.000 0.264 122 P C 0.204 177.198 177.300 -0.509 0.000 1.236 122 P CA -0.316 62.568 63.100 -0.360 0.000 0.811 122 P CB 0.227 31.671 31.700 -0.427 0.000 0.840 123 K N 3.591 123.749 120.400 -0.404 0.000 2.206 123 K HA -0.269 4.054 4.320 0.004 0.000 0.211 123 K C 1.539 177.927 176.600 -0.352 0.000 1.047 123 K CA 1.733 57.806 56.287 -0.358 0.000 0.933 123 K CB -0.877 31.469 32.500 -0.256 0.000 0.721 123 K HN 0.588 nan 8.250 nan 0.000 0.471 124 Q N -0.007 119.488 119.800 -0.508 0.000 2.561 124 Q HA -0.148 4.195 4.340 0.004 0.000 0.217 124 Q C 0.391 176.186 176.000 -0.342 0.000 0.980 124 Q CA 1.228 56.745 55.803 -0.477 0.000 0.927 124 Q CB -0.347 28.038 28.738 -0.588 0.000 0.980 124 Q HN 0.565 nan 8.270 nan 0.000 0.525 125 Y N 0.593 120.844 120.300 -0.082 0.000 2.707 125 Y HA 0.410 4.963 4.550 0.004 0.000 0.249 125 Y C -0.152 175.715 175.900 -0.053 0.000 1.166 125 Y CA -1.083 56.985 58.100 -0.053 0.000 1.184 125 Y CB 0.500 38.931 38.460 -0.049 0.000 1.240 125 Y HN -0.040 nan 8.280 nan 0.000 0.547 126 K N 2.069 122.464 120.400 -0.010 0.000 2.378 126 K HA 0.475 4.798 4.320 0.004 0.000 0.252 126 K C -3.038 173.620 176.600 0.097 0.000 0.931 126 K CA -1.895 54.391 56.287 -0.002 0.000 0.794 126 K CB 2.525 34.773 32.500 -0.420 0.000 1.181 126 K HN -0.169 nan 8.250 nan 0.000 0.425 127 P HA 0.139 nan 4.420 nan 0.000 0.275 127 P C -0.397 177.021 177.300 0.198 0.000 1.266 127 P CA -0.549 62.729 63.100 0.298 0.000 0.793 127 P CB 0.738 32.584 31.700 0.244 0.000 1.074 128 L N 1.998 123.349 121.223 0.213 0.000 2.360 128 L HA 0.220 4.562 4.340 0.004 0.000 0.276 128 L C -1.574 175.362 176.870 0.110 0.000 1.121 128 L CA -1.872 53.064 54.840 0.161 0.000 0.845 128 L CB 0.241 42.408 42.059 0.180 0.000 1.143 128 L HN 0.272 nan 8.230 nan 0.000 0.452 129 P HA -0.051 nan 4.420 nan 0.000 0.269 129 P C -0.404 176.911 177.300 0.026 0.000 1.209 129 P CA -0.013 63.115 63.100 0.047 0.000 0.776 129 P CB 0.488 32.210 31.700 0.037 0.000 0.876 130 N N 0.050 118.760 118.700 0.016 0.000 2.693 130 N HA -0.207 4.535 4.740 0.004 0.000 0.249 130 N C -0.386 175.132 175.510 0.014 0.000 1.119 130 N CA 1.117 54.168 53.050 0.001 0.000 0.717 130 N CB -1.033 37.441 38.487 -0.023 0.000 1.071 130 N HN 0.638 nan 8.380 nan 0.000 0.555 131 R N 0.034 120.557 120.500 0.038 0.000 2.522 131 R HA 0.436 4.779 4.340 0.004 0.000 0.283 131 R C -0.056 176.292 176.300 0.081 0.000 1.074 131 R CA -0.635 55.500 56.100 0.057 0.000 0.925 131 R CB 1.524 31.851 30.300 0.045 0.000 1.205 131 R HN 0.051 nan 8.270 nan 0.000 0.436 132 I N 3.263 123.889 120.570 0.094 0.000 2.576 132 I HA -0.026 4.147 4.170 0.004 0.000 0.288 132 I C 0.126 176.316 176.117 0.122 0.000 1.126 132 I CA 0.483 61.858 61.300 0.125 0.000 1.362 132 I CB -0.109 37.977 38.000 0.143 0.000 1.419 132 I HN 0.414 nan 8.210 nan 0.000 0.533 133 N N 5.928 124.701 118.700 0.121 0.000 2.514 133 N HA 0.383 5.125 4.740 0.004 0.000 0.277 133 N C -0.919 174.638 175.510 0.078 0.000 1.126 133 N CA -0.407 52.700 53.050 0.095 0.000 0.978 133 N CB 2.230 40.775 38.487 0.096 0.000 1.106 133 N HN 0.230 nan 8.380 nan 0.000 0.461 134 V N 2.781 122.709 119.914 0.024 0.000 2.525 134 V HA 0.256 4.378 4.120 0.004 0.000 0.299 134 V C -0.213 175.824 176.094 -0.095 0.000 1.034 134 V CA -0.764 61.529 62.300 -0.011 0.000 0.863 134 V CB 1.937 33.739 31.823 -0.034 0.000 0.999 134 V HN 0.314 nan 8.190 nan 0.000 0.423 135 V N 6.110 125.907 119.914 -0.196 0.000 2.398 135 V HA 0.479 4.601 4.120 0.004 0.000 0.286 135 V C -0.056 175.944 176.094 -0.156 0.000 1.026 135 V CA -0.577 61.572 62.300 -0.251 0.000 0.868 135 V CB 1.759 33.236 31.823 -0.576 0.000 0.982 135 V HN 0.625 nan 8.190 nan 0.000 0.443 136 L N 4.360 125.522 121.223 -0.101 0.000 2.276 136 L HA 0.743 5.085 4.340 0.004 0.000 0.286 136 L C 0.218 177.048 176.870 -0.066 0.000 1.061 136 L CA 0.351 55.147 54.840 -0.074 0.000 0.807 136 L CB 1.409 43.435 42.059 -0.055 0.000 1.177 136 L HN 0.828 nan 8.230 nan 0.000 0.429 137 S N 2.422 118.087 115.700 -0.059 0.000 2.633 137 S HA 0.328 4.801 4.470 0.004 0.000 0.271 137 S C -0.639 173.940 174.600 -0.035 0.000 1.112 137 S CA -0.694 57.480 58.200 -0.044 0.000 0.828 137 S CB 1.661 64.831 63.200 -0.051 0.000 1.086 137 S HN 0.710 nan 8.310 nan 0.000 0.461 138 K N 0.787 121.173 120.400 -0.023 0.000 2.483 138 K HA 0.200 4.523 4.320 0.004 0.000 0.206 138 K C 0.509 177.102 176.600 -0.012 0.000 1.086 138 K CA 0.599 56.876 56.287 -0.017 0.000 1.052 138 K CB 0.854 33.347 32.500 -0.013 0.000 0.904 138 K HN 0.710 nan 8.250 nan 0.000 0.557 139 T N -1.673 112.875 114.554 -0.010 0.000 3.252 139 T HA 0.399 4.752 4.350 0.004 0.000 0.286 139 T C 0.064 174.763 174.700 -0.002 0.000 1.013 139 T CA -0.453 61.645 62.100 -0.003 0.000 0.914 139 T CB 0.032 68.902 68.868 0.003 0.000 1.131 139 T HN -0.123 nan 8.240 nan 0.000 0.529 140 L N 1.821 123.036 121.223 -0.013 0.000 2.354 140 L HA 0.774 5.117 4.340 0.004 0.000 0.264 140 L C -0.245 176.612 176.870 -0.022 0.000 1.008 140 L CA -0.965 53.867 54.840 -0.015 0.000 0.819 140 L CB 2.549 44.588 42.059 -0.032 0.000 1.339 140 L HN 0.339 nan 8.230 nan 0.000 0.420 141 T N -2.906 111.639 114.554 -0.016 0.000 2.883 141 T HA 0.367 4.719 4.350 0.004 0.000 0.296 141 T C 0.471 175.159 174.700 -0.020 0.000 1.117 141 T CA -0.938 61.152 62.100 -0.017 0.000 1.006 141 T CB 2.389 71.251 68.868 -0.009 0.000 1.191 141 T HN 0.466 nan 8.240 nan 0.000 0.508 142 K N 0.278 120.664 120.400 -0.023 0.000 2.103 142 K HA -0.143 4.180 4.320 0.004 0.000 0.207 142 K C 1.908 178.499 176.600 -0.014 0.000 1.048 142 K CA 1.837 58.108 56.287 -0.027 0.000 0.930 142 K CB -0.159 32.324 32.500 -0.030 0.000 0.716 142 K HN 0.673 nan 8.250 nan 0.000 0.444 143 E N 0.822 121.017 120.200 -0.008 0.000 2.118 143 E HA -0.197 4.156 4.350 0.004 0.000 0.195 143 E C 1.487 178.090 176.600 0.005 0.000 0.992 143 E CA 1.572 57.971 56.400 -0.003 0.000 0.804 143 E CB -0.108 29.591 29.700 -0.002 0.000 0.741 143 E HN 0.296 nan 8.360 nan 0.000 0.458 144 D N 0.168 120.574 120.400 0.010 0.000 2.091 144 D HA -0.052 4.590 4.640 0.004 0.000 0.199 144 D C 0.304 176.631 176.300 0.045 0.000 0.980 144 D CA 0.609 54.624 54.000 0.025 0.000 0.831 144 D CB -0.179 40.638 40.800 0.029 0.000 0.987 144 D HN -0.011 nan 8.370 nan 0.000 0.460 145 V N 2.830 122.768 119.914 0.039 0.000 2.405 145 V HA 0.043 4.166 4.120 0.004 0.000 0.264 145 V C 1.366 177.488 176.094 0.045 0.000 1.048 145 V CA 0.012 62.353 62.300 0.068 0.000 0.966 145 V CB 1.339 33.163 31.823 0.002 0.000 1.015 145 V HN 0.025 nan 8.190 nan 0.000 0.477 146 K N 2.381 122.823 120.400 0.070 0.000 2.262 146 K HA 0.105 4.428 4.320 0.004 0.000 0.200 146 K C 0.662 177.290 176.600 0.047 0.000 1.049 146 K CA 0.111 56.422 56.287 0.040 0.000 0.979 146 K CB 0.396 32.915 32.500 0.032 0.000 0.773 146 K HN 0.633 nan 8.250 nan 0.000 0.474 147 E N 1.669 121.936 120.200 0.112 0.000 2.436 147 E HA -0.047 4.305 4.350 0.004 0.000 0.262 147 E C 0.041 176.664 176.600 0.039 0.000 1.063 147 E CA 0.368 56.846 56.400 0.131 0.000 0.944 147 E CB 0.456 30.359 29.700 0.339 0.000 0.950 147 E HN -0.138 nan 8.360 nan 0.000 0.444 148 K N 3.183 123.591 120.400 0.014 0.000 2.111 148 K HA 0.153 4.475 4.320 0.004 0.000 0.249 148 K C -0.900 175.638 176.600 -0.104 0.000 1.157 148 K CA -0.168 56.078 56.287 -0.068 0.000 1.048 148 K CB -0.600 31.866 32.500 -0.057 0.000 1.498 148 K HN 0.377 nan 8.250 nan 0.000 0.344 149 V N 0.095 119.903 119.914 -0.176 0.000 3.167 149 V HA 0.609 4.732 4.120 0.004 0.000 0.310 149 V C -1.120 174.804 176.094 -0.283 0.000 1.207 149 V CA -1.212 60.965 62.300 -0.206 0.000 1.059 149 V CB 1.472 33.138 31.823 -0.262 0.000 1.079 149 V HN 0.322 nan 8.190 nan 0.000 0.446 150 F N 1.115 120.974 119.950 -0.152 0.000 2.415 150 F HA 0.666 5.198 4.527 0.008 0.000 0.348 150 F C 0.240 175.933 175.800 -0.178 0.000 1.119 150 F CA -0.528 57.392 58.000 -0.133 0.000 1.069 150 F CB 1.662 40.600 39.000 -0.104 0.000 1.124 150 F HN 0.336 nan 8.300 nan 0.000 0.472 151 I N 5.706 126.309 120.570 0.054 0.000 2.307 151 I HA 0.225 4.397 4.170 0.004 0.000 0.289 151 I C -0.609 175.501 176.117 -0.013 0.000 1.021 151 I CA -0.509 60.762 61.300 -0.048 0.000 1.224 151 I CB 0.584 38.536 38.000 -0.080 0.000 1.376 151 I HN 0.310 nan 8.210 nan 0.000 0.470 152 I N 5.547 126.090 120.570 -0.045 0.000 2.385 152 I HA 0.102 4.274 4.170 0.004 0.000 0.294 152 I C 1.128 177.216 176.117 -0.049 0.000 0.988 152 I CA 0.052 61.322 61.300 -0.050 0.000 1.265 152 I CB 1.328 39.283 38.000 -0.075 0.000 1.388 152 I HN 0.545 nan 8.210 nan 0.000 0.480 153 D N 3.259 123.635 120.400 -0.040 0.000 2.162 153 D HA -0.049 4.594 4.640 0.004 0.000 0.203 153 D C 0.309 176.590 176.300 -0.032 0.000 0.967 153 D CA 1.022 55.002 54.000 -0.032 0.000 0.840 153 D CB 0.632 41.417 40.800 -0.025 0.000 0.972 153 D HN 0.624 nan 8.370 nan 0.000 0.482 154 S N -1.922 113.756 115.700 -0.038 0.000 2.597 154 S HA 0.190 4.663 4.470 0.004 0.000 0.274 154 S C 0.831 175.407 174.600 -0.041 0.000 1.132 154 S CA -0.781 57.399 58.200 -0.033 0.000 0.835 154 S CB 0.126 63.312 63.200 -0.023 0.000 1.092 154 S HN -0.121 nan 8.310 nan 0.000 0.457 155 I N 1.768 122.318 120.570 -0.033 0.000 2.143 155 I HA -0.252 3.921 4.170 0.004 0.000 0.245 155 I C 2.135 178.222 176.117 -0.049 0.000 1.068 155 I CA 1.961 63.239 61.300 -0.037 0.000 1.326 155 I CB -1.574 36.416 38.000 -0.015 0.000 1.028 155 I HN 0.774 nan 8.210 nan 0.000 0.412 156 D N 0.874 121.252 120.400 -0.036 0.000 2.106 156 D HA -0.221 4.421 4.640 0.004 0.000 0.191 156 D C 1.664 177.928 176.300 -0.060 0.000 0.997 156 D CA 1.948 55.925 54.000 -0.038 0.000 0.834 156 D CB -0.337 40.452 40.800 -0.020 0.000 0.956 156 D HN 0.444 nan 8.370 nan 0.000 0.448 157 D N 0.388 120.752 120.400 -0.060 0.000 2.149 157 D HA -0.134 4.508 4.640 0.004 0.000 0.198 157 D C 2.011 178.242 176.300 -0.116 0.000 0.990 157 D CA 0.241 54.196 54.000 -0.075 0.000 0.839 157 D CB -0.234 40.528 40.800 -0.063 0.000 0.948 157 D HN 0.074 nan 8.370 nan 0.000 0.460 158 L N 0.537 121.689 121.223 -0.118 0.000 2.013 158 L HA -0.170 4.173 4.340 0.004 0.000 0.212 158 L C 1.793 178.540 176.870 -0.204 0.000 1.073 158 L CA 1.651 56.396 54.840 -0.157 0.000 0.753 158 L CB -0.668 41.317 42.059 -0.122 0.000 0.890 158 L HN 0.113 nan 8.230 nan 0.000 0.432 159 L N -1.229 119.882 121.223 -0.187 0.000 1.994 159 L HA -0.253 4.090 4.340 0.004 0.000 0.208 159 L C 2.595 179.307 176.870 -0.264 0.000 1.071 159 L CA 1.629 56.307 54.840 -0.270 0.000 0.745 159 L CB -0.739 41.206 42.059 -0.188 0.000 0.892 159 L HN 0.305 nan 8.230 nan 0.000 0.431 160 L N -0.569 120.560 121.223 -0.158 0.000 2.043 160 L HA -0.272 4.071 4.340 0.004 0.000 0.212 160 L C 2.622 179.410 176.870 -0.137 0.000 1.075 160 L CA 1.005 55.777 54.840 -0.113 0.000 0.752 160 L CB -0.696 41.319 42.059 -0.072 0.000 0.891 160 L HN 0.273 nan 8.230 nan 0.000 0.432 161 L N -0.037 121.075 121.223 -0.185 0.000 1.994 161 L HA -0.204 4.138 4.340 0.004 0.000 0.208 161 L C 2.412 179.154 176.870 -0.213 0.000 1.071 161 L CA 1.719 56.415 54.840 -0.240 0.000 0.745 161 L CB -0.462 41.388 42.059 -0.349 0.000 0.892 161 L HN 0.064 nan 8.230 nan 0.000 0.431 162 L N -0.418 120.658 121.223 -0.245 0.000 1.990 162 L HA -0.304 4.039 4.340 0.004 0.000 0.213 162 L C 2.634 179.513 176.870 0.015 0.000 1.072 162 L CA 1.935 56.692 54.840 -0.138 0.000 0.755 162 L CB -0.800 41.080 42.059 -0.299 0.000 0.889 162 L HN 0.268 nan 8.230 nan 0.000 0.432 163 K N 0.649 120.962 120.400 -0.146 0.000 2.144 163 K HA -0.237 4.086 4.320 0.004 0.000 0.209 163 K C 1.246 177.931 176.600 0.141 0.000 1.047 163 K CA 2.044 58.371 56.287 0.067 0.000 0.927 163 K CB -0.208 32.313 32.500 0.036 0.000 0.716 163 K HN 0.445 nan 8.250 nan 0.000 0.454 164 K N 0.061 120.501 120.400 0.066 0.000 2.832 164 K HA 0.260 4.582 4.320 0.004 0.000 0.211 164 K C -0.717 175.933 176.600 0.083 0.000 1.112 164 K CA -0.318 56.014 56.287 0.075 0.000 1.108 164 K CB 0.427 32.950 32.500 0.039 0.000 0.899 164 K HN -0.125 nan 8.250 nan 0.000 0.464 165 L N 1.265 122.575 121.223 0.145 0.000 2.408 165 L HA 0.363 4.706 4.340 0.004 0.000 0.268 165 L C -1.270 175.789 176.870 0.314 0.000 0.986 165 L CA -0.678 54.274 54.840 0.186 0.000 0.820 165 L CB 2.146 44.266 42.059 0.102 0.000 1.303 165 L HN 0.154 nan 8.230 nan 0.000 0.411 166 K N 4.522 125.067 120.400 0.242 0.000 2.262 166 K HA 0.481 4.804 4.320 0.004 0.000 0.282 166 K C -1.742 175.025 176.600 0.277 0.000 1.066 166 K CA -0.243 56.170 56.287 0.212 0.000 0.901 166 K CB 0.480 33.053 32.500 0.123 0.000 1.089 166 K HN 0.627 nan 8.250 nan 0.000 0.476 167 Y N 1.469 121.879 120.300 0.184 0.000 2.713 167 Y HA 0.180 4.736 4.550 0.010 0.000 0.335 167 Y C -0.565 175.519 175.900 0.307 0.000 1.222 167 Y CA -1.177 57.018 58.100 0.159 0.000 1.061 167 Y CB 0.115 38.647 38.460 0.120 0.000 1.314 167 Y HN 0.408 nan 8.280 nan 0.000 0.453 168 Y N 1.770 122.205 120.300 0.224 0.000 2.228 168 Y HA 0.426 4.979 4.550 0.005 0.000 0.267 168 Y C -0.148 175.838 175.900 0.144 0.000 1.072 168 Y CA 0.784 58.975 58.100 0.151 0.000 1.068 168 Y CB 0.061 38.600 38.460 0.131 0.000 1.015 168 Y HN 0.612 nan 8.280 nan 0.000 0.474 169 K N -0.458 120.070 120.400 0.213 0.000 2.443 169 K HA 0.323 4.646 4.320 0.004 0.000 0.252 169 K C -1.511 175.048 176.600 -0.068 0.000 0.933 169 K CA -0.827 55.382 56.287 -0.130 0.000 0.792 169 K CB 2.342 34.365 32.500 -0.795 0.000 1.185 169 K HN 0.226 nan 8.250 nan 0.000 0.425 170 C N 4.316 123.551 119.300 -0.109 0.000 2.566 170 C HA 0.411 4.874 4.460 0.004 0.000 0.393 170 C C -0.469 174.418 174.990 -0.171 0.000 1.309 170 C CA -0.426 58.459 59.018 -0.222 0.000 1.801 170 C CB -1.397 26.178 27.740 -0.276 0.000 2.493 170 C HN 0.616 nan 8.230 nan 0.000 0.575 171 F N 6.155 126.075 119.950 -0.050 0.000 2.422 171 F HA 0.617 5.151 4.527 0.012 0.000 0.333 171 F C 0.440 176.307 175.800 0.111 0.000 1.095 171 F CA -0.794 57.238 58.000 0.053 0.000 1.038 171 F CB 1.247 40.264 39.000 0.028 0.000 1.156 171 F HN 0.335 nan 8.300 nan 0.000 0.483 172 I N 5.969 126.822 120.570 0.473 0.000 2.359 172 I HA 0.234 4.407 4.170 0.004 0.000 0.284 172 I C 0.629 177.041 176.117 0.491 0.000 1.018 172 I CA -0.207 61.319 61.300 0.377 0.000 1.173 172 I CB 1.130 39.355 38.000 0.376 0.000 1.326 172 I HN 0.630 nan 8.210 nan 0.000 0.462 173 I N 2.609 123.392 120.570 0.355 0.000 3.904 173 I HA 0.678 4.851 4.170 0.004 0.000 0.333 173 I C 0.563 176.793 176.117 0.189 0.000 1.361 173 I CA -0.221 61.304 61.300 0.374 0.000 1.116 173 I CB 0.351 38.581 38.000 0.382 0.000 1.028 173 I HN 0.596 nan 8.210 nan 0.000 0.398 174 G N 0.030 108.764 108.800 -0.110 0.000 2.340 174 G HA2 0.309 4.272 3.960 0.004 0.000 0.527 174 G HA3 0.309 4.272 3.960 0.004 0.000 0.527 174 G C -0.565 174.137 174.900 -0.329 0.000 1.381 174 G CA -0.525 44.310 45.100 -0.441 0.000 1.001 174 G HN 0.465 nan 8.290 nan 0.000 0.626 175 G N -1.076 107.533 108.800 -0.320 0.000 2.736 175 G HA2 0.741 4.704 3.960 0.004 0.000 0.229 175 G HA3 0.741 4.704 3.960 0.004 0.000 0.229 175 G C 1.600 176.221 174.900 -0.464 0.000 1.380 175 G CA 1.027 45.916 45.100 -0.352 0.000 1.040 175 G HN 1.982 nan 8.290 nan 0.000 0.568 176 A N -1.059 121.687 122.820 -0.124 0.000 1.971 176 A HA -0.196 4.126 4.320 0.004 0.000 0.222 176 A C 2.260 179.837 177.584 -0.012 0.000 1.182 176 A CA 2.520 54.587 52.037 0.050 0.000 0.649 176 A CB -0.594 18.460 19.000 0.091 0.000 0.818 176 A HN 0.643 nan 8.150 nan 0.000 0.458 177 Q N -0.973 118.790 119.800 -0.061 0.000 2.096 177 Q HA -0.036 4.307 4.340 0.004 0.000 0.197 177 Q C 2.137 178.107 176.000 -0.050 0.000 0.964 177 Q CA 1.383 57.163 55.803 -0.037 0.000 0.838 177 Q CB -0.225 28.494 28.738 -0.032 0.000 0.906 177 Q HN 0.512 nan 8.270 nan 0.000 0.444 178 V N 0.229 120.069 119.914 -0.123 0.000 2.343 178 V HA -0.279 3.843 4.120 0.004 0.000 0.247 178 V C 1.741 177.823 176.094 -0.020 0.000 1.051 178 V CA 1.674 63.911 62.300 -0.106 0.000 1.036 178 V CB -0.775 30.937 31.823 -0.185 0.000 0.654 178 V HN 0.299 nan 8.190 nan 0.000 0.451 179 Y N 0.679 120.979 120.300 0.001 0.000 2.036 179 Y HA -0.218 4.334 4.550 0.003 0.000 0.273 179 Y C 2.693 178.535 175.900 -0.097 0.000 1.135 179 Y CA 1.690 59.763 58.100 -0.045 0.000 1.106 179 Y CB -1.180 37.200 38.460 -0.133 0.000 0.976 179 Y HN 0.073 nan 8.280 nan 0.000 0.483 180 R N 0.281 120.814 120.500 0.055 0.000 2.179 180 R HA -0.287 4.055 4.340 0.004 0.000 0.238 180 R C 2.246 178.567 176.300 0.034 0.000 1.119 180 R CA 2.292 58.396 56.100 0.005 0.000 0.915 180 R CB -0.465 29.838 30.300 0.005 0.000 0.870 180 R HN 0.320 nan 8.270 nan 0.000 0.432 181 E N 0.201 120.421 120.200 0.033 0.000 2.086 181 E HA -0.259 4.093 4.350 0.004 0.000 0.205 181 E C 2.074 178.704 176.600 0.051 0.000 1.027 181 E CA 1.948 58.369 56.400 0.035 0.000 0.830 181 E CB -0.466 29.246 29.700 0.020 0.000 0.751 181 E HN 0.526 nan 8.360 nan 0.000 0.456 182 C N 0.213 119.553 119.300 0.066 0.000 2.413 182 C HA -0.131 4.332 4.460 0.004 0.000 0.276 182 C C 2.942 177.988 174.990 0.094 0.000 1.248 182 C CA 0.486 59.556 59.018 0.086 0.000 1.742 182 C CB -1.190 26.622 27.740 0.121 0.000 2.017 182 C HN 0.382 nan 8.230 nan 0.000 0.481 183 L N 1.577 122.845 121.223 0.075 0.000 1.976 183 L HA -0.168 4.175 4.340 0.004 0.000 0.209 183 L C 2.807 179.744 176.870 0.112 0.000 1.071 183 L CA 2.156 57.040 54.840 0.073 0.000 0.746 183 L CB -0.888 41.158 42.059 -0.021 0.000 0.890 183 L HN 0.458 nan 8.230 nan 0.000 0.432 184 S N -0.279 115.475 115.700 0.091 0.000 2.441 184 S HA -0.232 4.241 4.470 0.004 0.000 0.242 184 S C 1.846 176.497 174.600 0.085 0.000 1.018 184 S CA 1.143 59.397 58.200 0.090 0.000 0.988 184 S CB -0.463 62.778 63.200 0.067 0.000 0.778 184 S HN 0.395 nan 8.310 nan 0.000 0.498 185 R N 1.015 121.564 120.500 0.082 0.000 2.427 185 R HA 0.238 4.581 4.340 0.004 0.000 0.262 185 R C -0.253 176.100 176.300 0.088 0.000 0.943 185 R CA 0.016 56.162 56.100 0.075 0.000 1.081 185 R CB -0.200 30.137 30.300 0.062 0.000 1.166 185 R HN 0.401 nan 8.270 nan 0.000 0.534 186 N N 1.134 119.902 118.700 0.114 0.000 2.727 186 N HA -0.203 4.540 4.740 0.004 0.000 0.249 186 N C 0.211 175.793 175.510 0.121 0.000 1.048 186 N CA 0.647 53.773 53.050 0.128 0.000 0.714 186 N CB -1.119 37.425 38.487 0.096 0.000 0.959 186 N HN 0.350 nan 8.380 nan 0.000 0.544 187 L N -0.561 120.741 121.223 0.131 0.000 2.607 187 L HA 0.219 4.562 4.340 0.004 0.000 0.228 187 L C 0.410 177.384 176.870 0.173 0.000 1.123 187 L CA 0.171 55.089 54.840 0.130 0.000 0.890 187 L CB 0.223 42.343 42.059 0.100 0.000 1.103 187 L HN 0.107 nan 8.230 nan 0.000 0.468 188 I N 0.575 121.278 120.570 0.222 0.000 2.307 188 I HA 0.143 4.316 4.170 0.004 0.000 0.289 188 I C 1.053 177.388 176.117 0.363 0.000 1.021 188 I CA -0.005 61.465 61.300 0.284 0.000 1.224 188 I CB 1.461 39.603 38.000 0.236 0.000 1.376 188 I HN -0.005 nan 8.210 nan 0.000 0.470 189 K N 5.432 126.008 120.400 0.294 0.000 2.007 189 K HA -0.009 4.314 4.320 0.004 0.000 0.206 189 K C 0.453 177.171 176.600 0.196 0.000 1.047 189 K CA 1.423 57.827 56.287 0.196 0.000 0.937 189 K CB 0.458 33.092 32.500 0.222 0.000 0.718 189 K HN 0.748 nan 8.250 nan 0.000 0.438 190 Q N -0.653 119.221 119.800 0.123 0.000 2.456 190 Q HA 0.550 4.893 4.340 0.004 0.000 0.284 190 Q C -1.034 174.991 176.000 0.043 0.000 1.061 190 Q CA -0.727 55.102 55.803 0.044 0.000 0.799 190 Q CB 1.856 30.378 28.738 -0.360 0.000 1.445 190 Q HN -0.067 nan 8.270 nan 0.000 0.411 191 I N 1.505 122.045 120.570 -0.050 0.000 2.418 191 I HA 0.305 4.478 4.170 0.004 0.000 0.287 191 I C -1.354 174.762 176.117 -0.002 0.000 1.008 191 I CA -0.788 60.508 61.300 -0.007 0.000 1.104 191 I CB 1.259 39.130 38.000 -0.214 0.000 1.264 191 I HN 0.574 nan 8.210 nan 0.000 0.438 192 Y N 6.229 126.678 120.300 0.250 0.000 2.594 192 Y HA 0.323 4.874 4.550 0.001 0.000 0.342 192 Y C -0.381 175.685 175.900 0.277 0.000 1.010 192 Y CA -0.370 57.923 58.100 0.323 0.000 1.270 192 Y CB 0.519 39.228 38.460 0.415 0.000 1.125 192 Y HN 0.401 nan 8.280 nan 0.000 0.513 193 F N 3.238 123.270 119.950 0.137 0.000 2.361 193 F HA 0.421 4.950 4.527 0.003 0.000 0.364 193 F C 0.136 175.899 175.800 -0.062 0.000 1.117 193 F CA -0.653 57.326 58.000 -0.035 0.000 1.071 193 F CB 0.649 39.561 39.000 -0.147 0.000 1.188 193 F HN 0.256 nan 8.300 nan 0.000 0.464 194 T N 6.033 120.423 114.554 -0.272 0.000 2.922 194 T HA 0.540 4.893 4.350 0.004 0.000 0.285 194 T C -0.382 173.963 174.700 -0.591 0.000 1.005 194 T CA -0.694 61.164 62.100 -0.405 0.000 1.061 194 T CB 0.920 69.576 68.868 -0.352 0.000 1.007 194 T HN 0.473 nan 8.240 nan 0.000 0.502 195 R N 1.613 121.723 120.500 -0.650 0.000 2.502 195 R HA 0.428 4.771 4.340 0.004 0.000 0.300 195 R C -1.175 174.770 176.300 -0.592 0.000 0.984 195 R CA -0.867 54.808 56.100 -0.708 0.000 0.882 195 R CB 1.416 31.051 30.300 -1.109 0.000 1.180 195 R HN 0.400 nan 8.270 nan 0.000 0.444 196 I N 2.466 122.805 120.570 -0.385 0.000 2.306 196 I HA 0.117 4.290 4.170 0.004 0.000 0.288 196 I C 0.423 176.585 176.117 0.075 0.000 1.036 196 I CA -0.570 60.568 61.300 -0.271 0.000 1.221 196 I CB 0.752 38.459 38.000 -0.488 0.000 1.385 196 I HN 0.642 nan 8.210 nan 0.000 0.472 197 N N 5.311 124.057 118.700 0.076 0.000 2.744 197 N HA 0.323 5.066 4.740 0.004 0.000 0.290 197 N C 0.008 175.541 175.510 0.039 0.000 1.206 197 N CA -0.095 53.058 53.050 0.171 0.000 1.119 197 N CB 0.166 38.718 38.487 0.108 0.000 1.449 197 N HN 0.909 nan 8.380 nan 0.000 0.514 198 G N 0.462 109.246 108.800 -0.027 0.000 2.716 198 G HA2 0.500 4.463 3.960 0.004 0.000 0.299 198 G HA3 0.500 4.463 3.960 0.004 0.000 0.299 198 G C -1.496 173.079 174.900 -0.541 0.000 1.450 198 G CA -0.639 44.282 45.100 -0.299 0.000 0.968 198 G HN 0.454 nan 8.290 nan 0.000 0.566 199 A N 1.143 123.629 122.820 -0.558 0.000 2.328 199 A HA 0.860 5.183 4.320 0.004 0.000 0.284 199 A C -1.190 176.064 177.584 -0.549 0.000 1.160 199 A CA -0.261 51.540 52.037 -0.393 0.000 0.818 199 A CB 0.344 19.223 19.000 -0.202 0.000 1.087 199 A HN 0.787 nan 8.150 nan 0.000 0.504 200 Y N 0.912 121.272 120.300 0.100 0.000 2.534 200 Y HA 0.445 4.998 4.550 0.004 0.000 0.345 200 Y C -2.570 173.369 175.900 0.065 0.000 1.031 200 Y CA -2.621 55.530 58.100 0.084 0.000 1.022 200 Y CB 1.636 40.165 38.460 0.115 0.000 1.292 200 Y HN 0.459 nan 8.280 nan 0.000 0.459 201 P HA 0.128 nan 4.420 nan 0.000 0.264 201 P C -0.990 176.357 177.300 0.077 0.000 1.193 201 P CA 0.377 63.549 63.100 0.120 0.000 0.763 201 P CB 0.294 32.041 31.700 0.078 0.000 0.810 202 C N 2.901 122.243 119.300 0.069 0.000 2.609 202 C HA 0.308 4.771 4.460 0.004 0.000 0.313 202 C C 0.771 175.639 174.990 -0.205 0.000 1.175 202 C CA -0.211 58.723 59.018 -0.140 0.000 1.434 202 C CB 1.712 29.290 27.740 -0.269 0.000 2.005 202 C HN 0.641 nan 8.230 nan 0.000 0.471 203 D N 0.196 120.410 120.400 -0.310 0.000 2.449 203 D HA 0.168 4.811 4.640 0.004 0.000 0.210 203 D C 0.002 176.137 176.300 -0.274 0.000 1.094 203 D CA 0.238 54.153 54.000 -0.142 0.000 0.846 203 D CB 0.200 40.968 40.800 -0.053 0.000 1.003 203 D HN 0.267 nan 8.370 nan 0.000 0.504 204 V N 0.719 120.263 119.914 -0.617 0.000 2.604 204 V HA 0.555 4.678 4.120 0.004 0.000 0.305 204 V C -1.115 174.523 176.094 -0.760 0.000 1.043 204 V CA -0.804 61.242 62.300 -0.423 0.000 0.888 204 V CB 1.634 33.341 31.823 -0.194 0.000 0.995 204 V HN -0.053 nan 8.190 nan 0.000 0.429 205 F N 2.457 122.485 119.950 0.130 0.000 2.588 205 F HA 0.548 5.077 4.527 0.004 0.000 0.314 205 F C -0.329 175.619 175.800 0.248 0.000 1.069 205 F CA -0.889 57.227 58.000 0.194 0.000 0.931 205 F CB 1.602 40.700 39.000 0.163 0.000 1.260 205 F HN 0.432 nan 8.300 nan 0.000 0.465 206 F N 5.908 126.071 119.950 0.355 0.000 2.578 206 F HA 0.262 4.790 4.527 0.003 0.000 0.381 206 F C -1.767 174.212 175.800 0.299 0.000 1.069 206 F CA -2.122 56.064 58.000 0.310 0.000 1.231 206 F CB 0.117 39.297 39.000 0.300 0.000 1.086 206 F HN 0.172 nan 8.300 nan 0.000 0.564 207 P HA -0.006 nan 4.420 nan 0.000 0.269 207 P C -0.691 176.572 177.300 -0.061 0.000 1.217 207 P CA -0.010 62.969 63.100 -0.201 0.000 0.783 207 P CB 0.706 32.272 31.700 -0.223 0.000 0.898 208 E N 0.555 120.821 120.200 0.109 0.000 2.312 208 E HA 0.523 4.876 4.350 0.004 0.000 0.259 208 E C -0.110 176.701 176.600 0.351 0.000 1.122 208 E CA -0.005 56.525 56.400 0.216 0.000 0.922 208 E CB 0.545 30.294 29.700 0.083 0.000 1.109 208 E HN 0.501 nan 8.360 nan 0.000 0.442 209 F N -1.905 118.043 119.950 -0.003 0.000 2.842 209 F HA 0.190 4.719 4.527 0.004 0.000 0.319 209 F C -0.864 174.963 175.800 0.045 0.000 1.159 209 F CA -1.501 56.510 58.000 0.018 0.000 0.902 209 F CB 0.318 39.324 39.000 0.010 0.000 1.311 209 F HN 0.159 nan 8.300 nan 0.000 0.453 210 D N 1.497 121.929 120.400 0.053 0.000 2.545 210 D HA 0.162 4.805 4.640 0.004 0.000 0.227 210 D C 0.800 177.117 176.300 0.028 0.000 1.150 210 D CA 0.284 54.279 54.000 -0.007 0.000 1.046 210 D CB 0.185 41.035 40.800 0.084 0.000 1.098 210 D HN 0.588 nan 8.370 nan 0.000 0.502 211 E N 0.727 120.722 120.200 -0.341 0.000 2.333 211 E HA -0.252 4.101 4.350 0.004 0.000 0.200 211 E C 1.881 178.564 176.600 0.138 0.000 1.010 211 E CA 0.997 57.283 56.400 -0.190 0.000 0.841 211 E CB -0.078 29.355 29.700 -0.446 0.000 0.757 211 E HN 0.588 nan 8.360 nan 0.000 0.508 212 S N 1.363 117.102 115.700 0.065 0.000 2.407 212 S HA -0.211 4.262 4.470 0.004 0.000 0.235 212 S C 1.720 176.378 174.600 0.095 0.000 1.036 212 S CA 1.051 59.292 58.200 0.069 0.000 1.013 212 S CB -0.082 63.138 63.200 0.033 0.000 0.820 212 S HN 0.155 nan 8.310 nan 0.000 0.476 213 E N 0.182 120.464 120.200 0.136 0.000 2.481 213 E HA 0.273 4.626 4.350 0.004 0.000 0.195 213 E C -0.563 175.952 176.600 -0.143 0.000 1.047 213 E CA 0.140 56.533 56.400 -0.011 0.000 0.867 213 E CB -0.026 29.640 29.700 -0.057 0.000 0.858 213 E HN 0.611 nan 8.360 nan 0.000 0.513 214 F N 0.600 120.628 119.950 0.130 0.000 2.492 214 F HA 0.420 4.952 4.527 0.008 0.000 0.327 214 F C 0.696 176.594 175.800 0.164 0.000 1.079 214 F CA -0.840 57.260 58.000 0.166 0.000 0.967 214 F CB 1.241 40.398 39.000 0.261 0.000 1.169 214 F HN -0.424 nan 8.300 nan 0.000 0.472 215 R N 1.592 122.280 120.500 0.313 0.000 2.575 215 R HA 0.388 4.731 4.340 0.004 0.000 0.293 215 R C -1.278 175.043 176.300 0.036 0.000 0.983 215 R CA -0.982 55.208 56.100 0.149 0.000 0.887 215 R CB 2.020 32.350 30.300 0.049 0.000 1.184 215 R HN 0.541 nan 8.270 nan 0.000 0.445 216 V N 3.182 122.986 119.914 -0.184 0.000 2.673 216 V HA 0.026 4.149 4.120 0.004 0.000 0.303 216 V C 1.143 177.101 176.094 -0.227 0.000 1.046 216 V CA 1.425 63.441 62.300 -0.474 0.000 1.126 216 V CB 0.928 32.380 31.823 -0.618 0.000 0.934 216 V HN 1.025 nan 8.190 nan 0.000 0.487 217 T N 1.339 115.772 114.554 -0.202 0.000 2.958 217 T HA 0.303 4.656 4.350 0.004 0.000 0.256 217 T C 0.316 174.957 174.700 -0.098 0.000 0.983 217 T CA 0.451 62.480 62.100 -0.117 0.000 0.924 217 T CB 0.185 68.998 68.868 -0.091 0.000 1.136 217 T HN 0.694 nan 8.240 nan 0.000 0.506 218 S N 1.058 116.688 115.700 -0.118 0.000 2.736 218 S HA 0.639 5.112 4.470 0.004 0.000 0.285 218 S C -1.085 173.480 174.600 -0.058 0.000 1.163 218 S CA -0.726 57.440 58.200 -0.056 0.000 1.025 218 S CB 2.125 65.319 63.200 -0.009 0.000 1.030 218 S HN 0.231 nan 8.310 nan 0.000 0.486 219 V N 2.991 122.884 119.914 -0.034 0.000 2.325 219 V HA 0.503 4.625 4.120 0.004 0.000 0.280 219 V C 0.704 176.822 176.094 0.040 0.000 1.016 219 V CA -0.680 61.606 62.300 -0.024 0.000 0.818 219 V CB 1.029 32.821 31.823 -0.051 0.000 1.019 219 V HN 0.974 nan 8.190 nan 0.000 0.434 220 S N 4.326 120.083 115.700 0.095 0.000 2.617 220 S HA 0.354 4.826 4.470 0.004 0.000 0.255 220 S C 0.171 174.880 174.600 0.182 0.000 1.318 220 S CA -0.309 58.001 58.200 0.183 0.000 0.978 220 S CB 1.020 64.398 63.200 0.296 0.000 0.961 220 S HN 0.638 nan 8.310 nan 0.000 0.582 221 E N -0.197 120.171 120.200 0.280 0.000 2.385 221 E HA 0.337 4.690 4.350 0.004 0.000 0.254 221 E C -0.504 176.237 176.600 0.236 0.000 1.228 221 E CA -0.600 55.902 56.400 0.169 0.000 0.956 221 E CB 0.954 30.684 29.700 0.050 0.000 1.116 221 E HN 0.520 nan 8.360 nan 0.000 0.507 222 V N 2.513 122.475 119.914 0.080 0.000 2.455 222 V HA 0.057 4.179 4.120 0.004 0.000 0.273 222 V C -0.455 175.676 176.094 0.062 0.000 1.045 222 V CA 0.023 62.372 62.300 0.083 0.000 0.976 222 V CB -0.360 31.467 31.823 0.006 0.000 0.993 222 V HN 0.401 nan 8.190 nan 0.000 0.475 223 Y N 3.298 123.573 120.300 -0.041 0.000 2.488 223 Y HA 0.450 5.003 4.550 0.005 0.000 0.325 223 Y C 0.440 176.323 175.900 -0.028 0.000 1.204 223 Y CA -1.196 56.905 58.100 0.002 0.000 1.229 223 Y CB 1.349 39.854 38.460 0.075 0.000 1.274 223 Y HN 0.647 nan 8.280 nan 0.000 0.493 224 N N -0.087 118.685 118.700 0.120 0.000 2.249 224 N HA 0.616 5.359 4.740 0.004 0.000 0.296 224 N C -1.894 173.659 175.510 0.072 0.000 1.051 224 N CA -0.425 52.662 53.050 0.061 0.000 0.815 224 N CB 1.151 39.651 38.487 0.021 0.000 1.487 224 N HN 0.603 nan 8.380 nan 0.000 0.475 225 S N 2.388 118.119 115.700 0.052 0.000 2.603 225 S HA 0.324 4.797 4.470 0.004 0.000 0.274 225 S C -0.349 174.278 174.600 0.044 0.000 1.168 225 S CA -0.702 57.530 58.200 0.053 0.000 0.963 225 S CB 1.573 64.808 63.200 0.058 0.000 1.078 225 S HN 0.709 nan 8.310 nan 0.000 0.477 226 K N 1.613 122.039 120.400 0.043 0.000 3.495 226 K HA -0.235 4.088 4.320 0.004 0.000 0.315 226 K C 1.086 177.712 176.600 0.042 0.000 1.301 226 K CA 1.843 58.156 56.287 0.044 0.000 0.985 226 K CB -2.013 30.519 32.500 0.053 0.000 1.244 226 K HN 2.197 nan 8.250 nan 0.000 0.433 227 G N -1.137 107.685 108.800 0.037 0.000 2.192 227 G HA2 -0.210 3.752 3.960 0.004 0.000 0.193 227 G HA3 -0.210 3.752 3.960 0.004 0.000 0.193 227 G C 0.035 174.955 174.900 0.033 0.000 0.999 227 G CA 0.230 45.349 45.100 0.033 0.000 0.659 227 G HN 0.246 nan 8.290 nan 0.000 0.503 228 T N 2.237 116.813 114.554 0.038 0.000 2.771 228 T HA 0.595 4.948 4.350 0.004 0.000 0.281 228 T C 0.712 175.415 174.700 0.005 0.000 0.982 228 T CA 0.487 62.607 62.100 0.032 0.000 0.978 228 T CB 1.378 70.284 68.868 0.063 0.000 0.930 228 T HN 0.677 nan 8.240 nan 0.000 0.447 229 T N 2.442 116.994 114.554 -0.004 0.000 2.882 229 T HA 0.759 5.112 4.350 0.004 0.000 0.287 229 T C -0.111 174.538 174.700 -0.084 0.000 1.014 229 T CA -0.801 61.286 62.100 -0.021 0.000 1.049 229 T CB 0.350 69.213 68.868 -0.009 0.000 1.001 229 T HN 0.670 nan 8.240 nan 0.000 0.525 230 L N -1.448 119.699 121.223 -0.127 0.000 2.869 230 L HA 0.864 5.207 4.340 0.004 0.000 0.265 230 L C -2.107 174.524 176.870 -0.400 0.000 1.011 230 L CA -1.300 53.350 54.840 -0.316 0.000 0.913 230 L CB 1.900 43.703 42.059 -0.426 0.000 1.490 230 L HN 0.831 nan 8.230 nan 0.000 0.410 231 D N -0.589 119.402 120.400 -0.682 0.000 2.626 231 D HA 0.725 5.367 4.640 0.004 0.000 0.278 231 D C -1.438 174.207 176.300 -1.091 0.000 1.211 231 D CA -0.401 53.190 54.000 -0.682 0.000 0.903 231 D CB 1.434 42.077 40.800 -0.261 0.000 1.408 231 D HN 0.462 nan 8.370 nan 0.000 0.454 232 F N -0.548 119.236 119.950 -0.277 0.000 2.529 232 F HA 0.571 5.100 4.527 0.004 0.000 0.320 232 F C -0.474 175.258 175.800 -0.113 0.000 1.118 232 F CA -0.833 56.985 58.000 -0.303 0.000 0.915 232 F CB 1.755 40.389 39.000 -0.608 0.000 1.161 232 F HN 0.082 nan 8.300 nan 0.000 0.445 233 L N 3.087 124.389 121.223 0.132 0.000 2.319 233 L HA 0.888 5.231 4.340 0.004 0.000 0.267 233 L C -1.033 175.900 176.870 0.106 0.000 1.011 233 L CA -1.322 53.563 54.840 0.075 0.000 0.818 233 L CB 2.383 44.504 42.059 0.103 0.000 1.316 233 L HN 0.288 nan 8.230 nan 0.000 0.432 234 V N 1.075 120.949 119.914 -0.066 0.000 2.509 234 V HA 0.317 4.440 4.120 0.004 0.000 0.289 234 V C -1.230 174.769 176.094 -0.158 0.000 1.026 234 V CA -0.642 61.574 62.300 -0.141 0.000 0.872 234 V CB 1.159 32.822 31.823 -0.266 0.000 1.017 234 V HN 0.396 nan 8.190 nan 0.000 0.436 235 Y N 1.615 121.832 120.300 -0.139 0.000 2.310 235 Y HA 0.693 5.244 4.550 0.002 0.000 0.326 235 Y C 0.920 176.877 175.900 0.096 0.000 1.151 235 Y CA -0.265 57.834 58.100 -0.002 0.000 1.195 235 Y CB 1.844 40.311 38.460 0.012 0.000 1.210 235 Y HN 0.574 nan 8.280 nan 0.000 0.483 236 S N 1.881 117.759 115.700 0.297 0.000 2.566 236 S HA 0.400 4.872 4.470 0.004 0.000 0.298 236 S C -0.743 173.885 174.600 0.046 0.000 1.083 236 S CA -1.276 57.029 58.200 0.176 0.000 0.978 236 S CB 1.553 64.743 63.200 -0.015 0.000 1.073 236 S HN 0.464 nan 8.310 nan 0.000 0.491 237 K N 1.976 122.226 120.400 -0.250 0.000 2.401 237 K HA 0.247 4.569 4.320 0.004 0.000 0.278 237 K C 0.452 176.879 176.600 -0.289 0.000 1.018 237 K CA -0.360 55.559 56.287 -0.613 0.000 0.981 237 K CB 0.345 32.538 32.500 -0.512 0.000 0.933 237 K HN 0.524 nan 8.250 nan 0.000 0.477 238 V N 0.000 119.752 119.914 -0.270 0.000 2.409 238 V HA 0.000 4.123 4.120 0.004 0.000 0.244 238 V CA 0.000 62.221 62.300 -0.133 0.000 1.235 238 V CB 0.000 31.767 31.823 -0.093 0.000 1.184 238 V HN 0.000 nan 8.190 nan 0.000 0.556