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 3l9h_1_B DATA FIRST_RESID 16 DATA SEQUENCE GKNIQVVVRC RPFNLAERKA SAHSIVECDP VRKEVSVRTG GLADKSSRKT DATA SEQUENCE YTFDMVFGAS TKQIDVYRSV VCPILDEVIM GYNCTIFAYG QTGTGKTFTM DATA SEQUENCE EGERSPNEEY TWEEDPLAGI IPRTLHQIFE KLTDNGTEFS VKVSLLEIYN DATA SEQUENCE EELFDLLNPS SDVSERLQMF DDPRNKRGVI IKGLEEITVH NKDEVYQILE DATA SEQUENCE KGAAKRTTAA TLMNAYSSRS HSVFSVTIHM KETTIDGEEL VKIGKLNLVD DATA SEQUENCE LAGSENXXXX XXXXXXXXXX XXINQSLLTL GRVITALVER TPHVPYRESK DATA SEQUENCE LTRILQDSLG GRTRTSIIAT ISPASLNLEE TLSTLEYAHR AKNILNK 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 16 G C 0.000 174.881 174.900 -0.032 0.000 0.946 16 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 17 K N 1.489 121.868 120.400 -0.035 0.000 2.339 17 K HA 0.058 4.378 4.320 0.001 0.000 0.260 17 K C 0.514 177.099 176.600 -0.025 0.000 0.989 17 K CA -0.027 56.243 56.287 -0.028 0.000 0.888 17 K CB 0.405 32.889 32.500 -0.027 0.000 0.983 17 K HN 0.587 nan 8.250 nan 0.000 0.515 18 N N 1.257 119.944 118.700 -0.022 0.000 2.445 18 N HA 0.124 4.865 4.740 0.001 0.000 0.264 18 N C 0.022 175.527 175.510 -0.009 0.000 1.227 18 N CA -0.647 52.390 53.050 -0.021 0.000 0.963 18 N CB 0.577 39.046 38.487 -0.029 0.000 1.188 18 N HN 0.379 nan 8.380 nan 0.000 0.491 19 I N 0.938 121.506 120.570 -0.003 0.000 2.932 19 I HA -0.155 4.015 4.170 0.001 0.000 0.295 19 I C 0.964 177.099 176.117 0.029 0.000 1.227 19 I CA 0.641 61.952 61.300 0.019 0.000 1.429 19 I CB 0.191 38.207 38.000 0.026 0.000 1.339 19 I HN 0.473 nan 8.210 nan 0.000 0.589 20 Q N 4.984 124.812 119.800 0.046 0.000 2.256 20 Q HA 0.461 4.801 4.340 0.001 0.000 0.254 20 Q C -1.563 174.489 176.000 0.087 0.000 0.916 20 Q CA -0.531 55.308 55.803 0.060 0.000 0.932 20 Q CB 1.415 30.185 28.738 0.054 0.000 1.207 20 Q HN 0.489 nan 8.270 nan 0.000 0.426 21 V N 5.141 125.123 119.914 0.114 0.000 2.525 21 V HA 0.487 4.607 4.120 0.001 0.000 0.299 21 V C -0.356 175.817 176.094 0.131 0.000 1.034 21 V CA -0.737 61.642 62.300 0.132 0.000 0.863 21 V CB 1.502 33.442 31.823 0.195 0.000 0.999 21 V HN 0.685 nan 8.190 nan 0.000 0.423 22 V N 3.071 123.012 119.914 0.045 0.000 3.001 22 V HA 0.919 5.040 4.120 0.001 0.000 0.314 22 V C -0.794 175.213 176.094 -0.144 0.000 1.099 22 V CA -0.783 61.523 62.300 0.011 0.000 0.989 22 V CB 2.268 34.209 31.823 0.196 0.000 1.040 22 V HN 0.488 nan 8.190 nan 0.000 0.434 23 V N 2.826 122.629 119.914 -0.185 0.000 2.604 23 V HA 0.680 4.800 4.120 0.001 0.000 0.305 23 V C -0.199 175.926 176.094 0.051 0.000 1.043 23 V CA -0.632 61.542 62.300 -0.209 0.000 0.888 23 V CB 1.820 33.368 31.823 -0.457 0.000 0.995 23 V HN 1.066 nan 8.190 nan 0.000 0.429 24 R N 2.880 123.419 120.500 0.065 0.000 2.476 24 R HA 0.597 4.937 4.340 0.001 0.000 0.305 24 R C -1.198 175.127 176.300 0.041 0.000 0.965 24 R CA -0.315 55.861 56.100 0.127 0.000 0.867 24 R CB 1.465 31.835 30.300 0.118 0.000 1.176 24 R HN 0.805 nan 8.270 nan 0.000 0.447 25 C N 5.455 124.775 119.300 0.034 0.000 2.350 25 C HA 0.542 5.002 4.460 0.001 0.000 0.348 25 C C 0.414 175.373 174.990 -0.053 0.000 1.260 25 C CA -0.647 58.355 59.018 -0.027 0.000 1.966 25 C CB 0.266 27.984 27.740 -0.037 0.000 2.380 25 C HN 1.007 nan 8.230 nan 0.000 0.535 26 R N 6.780 127.217 120.500 -0.104 0.000 2.543 26 R HA 0.740 5.080 4.340 0.001 0.000 0.268 26 R C -2.664 173.507 176.300 -0.216 0.000 1.067 26 R CA -0.963 55.052 56.100 -0.142 0.000 1.142 26 R CB 0.457 30.663 30.300 -0.157 0.000 1.110 26 R HN 0.540 nan 8.270 nan 0.000 0.549 27 P HA 0.160 nan 4.420 nan 0.000 0.282 27 P C -0.810 176.361 177.300 -0.215 0.000 1.259 27 P CA -0.603 62.373 63.100 -0.208 0.000 0.826 27 P CB 0.597 32.248 31.700 -0.080 0.000 1.064 28 F N 1.099 121.030 119.950 -0.031 0.000 2.586 28 F HA 0.011 4.539 4.527 0.000 0.000 0.344 28 F C 1.925 177.702 175.800 -0.038 0.000 1.188 28 F CA 0.389 58.373 58.000 -0.026 0.000 1.359 28 F CB -0.124 38.870 39.000 -0.010 0.000 1.129 28 F HN 0.363 nan 8.300 nan 0.000 0.609 29 N N 2.054 120.853 118.700 0.165 0.000 2.418 29 N HA 0.031 4.772 4.740 0.001 0.000 0.283 29 N C 0.853 176.407 175.510 0.073 0.000 1.267 29 N CA -0.613 52.478 53.050 0.070 0.000 0.975 29 N CB 0.235 38.746 38.487 0.040 0.000 1.167 29 N HN 0.631 nan 8.380 nan 0.000 0.581 30 L N -0.598 120.648 121.223 0.038 0.000 2.083 30 L HA -0.104 4.236 4.340 0.001 0.000 0.209 30 L C 2.013 178.899 176.870 0.025 0.000 1.083 30 L CA 2.207 57.065 54.840 0.029 0.000 0.752 30 L CB -1.565 40.506 42.059 0.019 0.000 0.899 30 L HN 0.744 nan 8.230 nan 0.000 0.433 31 A N 0.023 122.860 122.820 0.029 0.000 1.840 31 A HA -0.209 4.112 4.320 0.001 0.000 0.214 31 A C 2.032 179.626 177.584 0.016 0.000 1.198 31 A CA 1.399 53.448 52.037 0.021 0.000 0.608 31 A CB -0.602 18.412 19.000 0.023 0.000 0.839 31 A HN 0.535 nan 8.150 nan 0.000 0.443 32 E N -0.121 120.105 120.200 0.043 0.000 2.070 32 E HA -0.285 4.065 4.350 0.001 0.000 0.197 32 E C 2.160 178.700 176.600 -0.100 0.000 1.004 32 E CA 1.703 58.112 56.400 0.016 0.000 0.805 32 E CB -0.318 29.491 29.700 0.182 0.000 0.744 32 E HN 0.759 nan 8.360 nan 0.000 0.451 33 R N 1.232 121.701 120.500 -0.051 0.000 2.159 33 R HA -0.147 4.194 4.340 0.001 0.000 0.237 33 R C 2.139 178.392 176.300 -0.077 0.000 1.131 33 R CA 1.675 57.721 56.100 -0.092 0.000 0.982 33 R CB -0.274 30.023 30.300 -0.005 0.000 0.868 33 R HN 0.017 nan 8.270 nan 0.000 0.453 34 K N 0.868 121.241 120.400 -0.044 0.000 2.211 34 K HA 0.111 4.431 4.320 0.001 0.000 0.201 34 K C 1.656 178.233 176.600 -0.038 0.000 1.052 34 K CA 0.755 57.023 56.287 -0.032 0.000 0.973 34 K CB 0.083 32.574 32.500 -0.014 0.000 0.766 34 K HN 0.247 nan 8.250 nan 0.000 0.466 35 A N 0.859 123.652 122.820 -0.045 0.000 2.252 35 A HA 0.074 4.394 4.320 0.001 0.000 0.207 35 A C 0.180 177.728 177.584 -0.059 0.000 1.194 35 A CA 0.594 52.606 52.037 -0.042 0.000 0.809 35 A CB -0.355 18.628 19.000 -0.029 0.000 0.814 35 A HN 0.311 nan 8.150 nan 0.000 0.482 36 S N -1.385 114.268 115.700 -0.078 0.000 3.608 36 S HA -0.140 4.331 4.470 0.001 0.000 0.382 36 S C 0.426 174.998 174.600 -0.047 0.000 0.945 36 S CA 0.263 58.426 58.200 -0.061 0.000 1.256 36 S CB -2.212 60.985 63.200 -0.006 0.000 0.913 36 S HN 1.618 nan 8.310 nan 0.000 0.518 37 A N 1.121 123.802 122.820 -0.231 0.000 2.388 37 A HA 0.550 4.871 4.320 0.001 0.000 0.257 37 A C 0.026 177.494 177.584 -0.193 0.000 1.095 37 A CA -0.026 51.854 52.037 -0.263 0.000 0.791 37 A CB 0.184 18.883 19.000 -0.502 0.000 1.029 37 A HN 0.551 nan 8.150 nan 0.000 0.489 38 H N 1.127 120.115 119.070 -0.136 0.000 2.595 38 H HA 0.386 4.942 4.556 0.001 0.000 0.313 38 H C 0.406 175.845 175.328 0.184 0.000 1.023 38 H CA 0.047 56.092 56.048 -0.004 0.000 1.218 38 H CB 1.399 31.164 29.762 0.006 0.000 1.403 38 H HN 0.647 nan 8.280 nan 0.000 0.477 39 S N 3.118 119.062 115.700 0.406 0.000 2.546 39 S HA 0.025 4.495 4.470 0.001 0.000 0.290 39 S C 1.366 176.088 174.600 0.203 0.000 1.290 39 S CA -0.422 58.011 58.200 0.389 0.000 1.069 39 S CB -0.067 63.321 63.200 0.313 0.000 0.846 39 S HN 0.715 nan 8.310 nan 0.000 0.495 40 I N 2.911 123.575 120.570 0.155 0.000 3.941 40 I HA 0.481 4.651 4.170 0.001 0.000 0.335 40 I C -0.803 175.365 176.117 0.086 0.000 1.402 40 I CA -0.452 60.916 61.300 0.113 0.000 1.112 40 I CB 0.491 38.552 38.000 0.101 0.000 1.043 40 I HN 0.254 nan 8.210 nan 0.000 0.395 41 V N 1.674 121.633 119.914 0.074 0.000 2.540 41 V HA 0.470 4.591 4.120 0.001 0.000 0.302 41 V C -0.764 175.362 176.094 0.053 0.000 1.035 41 V CA -0.325 62.009 62.300 0.057 0.000 0.873 41 V CB 1.841 33.678 31.823 0.024 0.000 0.992 41 V HN 0.311 nan 8.190 nan 0.000 0.428 42 E N 3.336 123.572 120.200 0.060 0.000 2.218 42 E HA 0.531 4.882 4.350 0.001 0.000 0.263 42 E C -1.450 175.184 176.600 0.056 0.000 0.879 42 E CA -0.236 56.196 56.400 0.053 0.000 0.762 42 E CB 1.527 31.257 29.700 0.050 0.000 1.166 42 E HN 0.674 nan 8.360 nan 0.000 0.415 43 C N 4.505 123.833 119.300 0.047 0.000 2.281 43 C HA 0.481 4.942 4.460 0.001 0.000 0.323 43 C C -0.789 174.220 174.990 0.033 0.000 1.270 43 C CA -0.899 58.147 59.018 0.046 0.000 1.559 43 C CB 0.380 28.145 27.740 0.041 0.000 2.239 43 C HN 0.664 nan 8.230 nan 0.000 0.488 44 D N 4.283 124.701 120.400 0.031 0.000 2.454 44 D HA 0.258 4.899 4.640 0.001 0.000 0.225 44 D C -1.723 174.575 176.300 -0.002 0.000 1.081 44 D CA -1.621 52.389 54.000 0.017 0.000 0.864 44 D CB 1.758 42.570 40.800 0.019 0.000 1.040 44 D HN 0.177 nan 8.370 nan 0.000 0.517 45 P HA -0.193 nan 4.420 nan 0.000 0.208 45 P C 1.751 179.026 177.300 -0.043 0.000 1.189 45 P CA 1.556 64.625 63.100 -0.051 0.000 0.931 45 P CB -0.011 31.672 31.700 -0.029 0.000 0.783 46 V N -1.412 118.490 119.914 -0.021 0.000 2.453 46 V HA -0.254 3.867 4.120 0.001 0.000 0.252 46 V C 1.975 178.061 176.094 -0.013 0.000 1.068 46 V CA 1.904 64.195 62.300 -0.015 0.000 1.070 46 V CB -1.393 30.427 31.823 -0.005 0.000 0.664 46 V HN 0.054 nan 8.190 nan 0.000 0.461 47 R N -0.054 120.441 120.500 -0.009 0.000 2.276 47 R HA 0.122 4.462 4.340 0.001 0.000 0.196 47 R C 0.296 176.597 176.300 0.001 0.000 0.961 47 R CA 0.149 56.247 56.100 -0.004 0.000 1.024 47 R CB -0.057 30.244 30.300 0.001 0.000 0.940 47 R HN 0.478 nan 8.270 nan 0.000 0.480 48 K N 1.542 121.939 120.400 -0.005 0.000 3.148 48 K HA -0.215 4.106 4.320 0.001 0.000 0.267 48 K C -0.452 176.187 176.600 0.065 0.000 0.996 48 K CA 0.907 57.202 56.287 0.012 0.000 0.737 48 K CB -1.617 30.891 32.500 0.013 0.000 1.308 48 K HN 0.514 nan 8.250 nan 0.000 0.470 49 E N -0.222 120.019 120.200 0.068 0.000 2.288 49 E HA 0.506 4.856 4.350 0.001 0.000 0.268 49 E C -1.136 175.549 176.600 0.142 0.000 0.885 49 E CA -0.923 55.534 56.400 0.096 0.000 0.767 49 E CB 2.005 31.730 29.700 0.042 0.000 1.220 49 E HN 0.014 nan 8.360 nan 0.000 0.427 50 V N 2.672 122.716 119.914 0.217 0.000 2.444 50 V HA 0.367 4.487 4.120 0.001 0.000 0.294 50 V C -0.665 175.562 176.094 0.222 0.000 1.022 50 V CA -0.646 61.796 62.300 0.237 0.000 0.850 50 V CB 1.690 33.726 31.823 0.355 0.000 0.992 50 V HN 0.604 nan 8.190 nan 0.000 0.426 51 S N 3.686 119.473 115.700 0.146 0.000 2.454 51 S HA 0.711 5.181 4.470 0.001 0.000 0.306 51 S C -0.450 174.222 174.600 0.120 0.000 1.100 51 S CA -0.543 57.725 58.200 0.114 0.000 1.087 51 S CB 1.817 65.055 63.200 0.063 0.000 1.019 51 S HN 0.459 nan 8.310 nan 0.000 0.480 52 V N 3.871 123.863 119.914 0.131 0.000 2.407 52 V HA 0.438 4.559 4.120 0.001 0.000 0.291 52 V C 0.191 176.336 176.094 0.085 0.000 1.018 52 V CA -0.882 61.489 62.300 0.120 0.000 0.842 52 V CB 1.383 33.304 31.823 0.164 0.000 0.996 52 V HN 0.815 nan 8.190 nan 0.000 0.426 53 R N 3.040 123.584 120.500 0.073 0.000 2.291 53 R HA 0.264 4.604 4.340 0.001 0.000 0.333 53 R C 1.075 177.410 176.300 0.058 0.000 1.082 53 R CA 0.553 56.688 56.100 0.059 0.000 0.948 53 R CB 0.837 31.174 30.300 0.062 0.000 1.009 53 R HN 0.967 nan 8.270 nan 0.000 0.460 54 T N 1.105 115.688 114.554 0.050 0.000 3.207 54 T HA 0.263 4.614 4.350 0.001 0.000 0.229 54 T C 1.131 175.853 174.700 0.036 0.000 0.999 54 T CA 0.365 62.492 62.100 0.046 0.000 1.386 54 T CB -0.362 68.533 68.868 0.044 0.000 1.130 54 T HN 0.496 nan 8.240 nan 0.000 0.435 55 G N 0.012 108.829 108.800 0.028 0.000 2.574 55 G HA2 0.521 4.481 3.960 0.001 0.000 0.248 55 G HA3 0.521 4.481 3.960 0.001 0.000 0.248 55 G C 0.550 175.462 174.900 0.020 0.000 1.422 55 G CA -0.314 44.799 45.100 0.022 0.000 1.051 55 G HN 1.398 nan 8.290 nan 0.000 0.560 56 G N -2.162 106.647 108.800 0.015 0.000 2.880 56 G HA2 -0.104 3.856 3.960 0.001 0.000 0.617 56 G HA3 -0.104 3.856 3.960 0.001 0.000 0.617 56 G C 0.030 174.939 174.900 0.015 0.000 1.493 56 G CA 0.005 45.114 45.100 0.013 0.000 0.916 56 G HN 0.649 nan 8.290 nan 0.000 0.553 57 L N 0.303 121.534 121.223 0.013 0.000 2.994 57 L HA 0.653 4.993 4.340 0.001 0.000 0.198 57 L C 2.506 179.388 176.870 0.020 0.000 1.530 57 L CA -0.225 54.623 54.840 0.014 0.000 1.565 57 L CB -0.078 41.986 42.059 0.008 0.000 2.470 57 L HN 0.927 nan 8.230 nan 0.000 0.564 58 A N -0.538 122.293 122.820 0.019 0.000 1.843 58 A HA -0.161 4.159 4.320 0.001 0.000 0.213 58 A C 1.781 179.380 177.584 0.023 0.000 1.202 58 A CA 1.397 53.450 52.037 0.028 0.000 0.607 58 A CB -0.608 18.410 19.000 0.029 0.000 0.847 58 A HN 0.811 nan 8.150 nan 0.000 0.445 59 D N 0.200 120.611 120.400 0.017 0.000 2.271 59 D HA -0.113 4.527 4.640 0.001 0.000 0.207 59 D C 0.383 176.691 176.300 0.013 0.000 0.983 59 D CA 1.418 55.426 54.000 0.014 0.000 0.878 59 D CB 0.001 40.807 40.800 0.010 0.000 0.920 59 D HN 0.721 nan 8.370 nan 0.000 0.479 60 K N -1.417 118.991 120.400 0.013 0.000 2.583 60 K HA 0.419 4.739 4.320 0.001 0.000 0.260 60 K C -1.073 175.535 176.600 0.013 0.000 0.931 60 K CA -0.825 55.468 56.287 0.011 0.000 0.849 60 K CB 1.669 34.174 32.500 0.008 0.000 1.347 60 K HN -0.046 nan 8.250 nan 0.000 0.425 61 S N 0.482 116.190 115.700 0.013 0.000 2.843 61 S HA 0.717 5.188 4.470 0.001 0.000 0.301 61 S C -0.907 173.700 174.600 0.011 0.000 1.206 61 S CA -0.431 57.778 58.200 0.015 0.000 0.875 61 S CB 0.974 64.188 63.200 0.023 0.000 1.248 61 S HN 1.050 nan 8.310 nan 0.000 0.555 62 S N -0.517 115.191 115.700 0.014 0.000 2.677 62 S HA 0.919 5.389 4.470 0.001 0.000 0.304 62 S C -0.734 173.874 174.600 0.013 0.000 1.108 62 S CA -1.020 57.185 58.200 0.008 0.000 0.944 62 S CB 1.645 64.848 63.200 0.006 0.000 1.127 62 S HN 0.919 nan 8.310 nan 0.000 0.511 63 R N -0.360 120.142 120.500 0.002 0.000 2.795 63 R HA 0.607 4.948 4.340 0.001 0.000 0.268 63 R C -1.547 174.742 176.300 -0.019 0.000 1.041 63 R CA -1.022 55.082 56.100 0.007 0.000 0.927 63 R CB 1.891 32.195 30.300 0.007 0.000 1.235 63 R HN 0.650 nan 8.270 nan 0.000 0.463 64 K N 1.301 121.692 120.400 -0.015 0.000 2.652 64 K HA 0.244 4.565 4.320 0.001 0.000 0.249 64 K C -1.283 175.234 176.600 -0.138 0.000 0.986 64 K CA -0.385 55.836 56.287 -0.110 0.000 0.867 64 K CB 2.318 34.810 32.500 -0.014 0.000 1.201 64 K HN 0.745 nan 8.250 nan 0.000 0.450 65 T N -0.491 113.882 114.554 -0.302 0.000 2.895 65 T HA 0.620 4.971 4.350 0.001 0.000 0.283 65 T C -0.668 173.737 174.700 -0.490 0.000 1.014 65 T CA -0.554 61.425 62.100 -0.201 0.000 1.037 65 T CB 0.742 69.541 68.868 -0.115 0.000 1.006 65 T HN 0.295 nan 8.240 nan 0.000 0.468 66 Y N -0.336 119.904 120.300 -0.099 0.000 2.524 66 Y HA 0.567 5.117 4.550 0.001 0.000 0.347 66 Y C 0.407 176.121 175.900 -0.310 0.000 1.005 66 Y CA -1.064 56.863 58.100 -0.287 0.000 1.025 66 Y CB 2.409 40.696 38.460 -0.288 0.000 1.275 66 Y HN 0.710 nan 8.280 nan 0.000 0.460 67 T N 3.596 117.974 114.554 -0.294 0.000 2.824 67 T HA 0.671 5.022 4.350 0.001 0.000 0.280 67 T C -1.028 173.403 174.700 -0.448 0.000 0.995 67 T CA -0.433 61.539 62.100 -0.213 0.000 1.009 67 T CB 0.256 69.061 68.868 -0.104 0.000 0.955 67 T HN 0.348 nan 8.240 nan 0.000 0.452 68 F N 0.306 120.304 119.950 0.080 0.000 2.640 68 F HA 0.359 4.887 4.527 0.001 0.000 0.324 68 F C 1.275 177.080 175.800 0.008 0.000 1.077 68 F CA -1.081 56.953 58.000 0.057 0.000 0.965 68 F CB 1.373 40.402 39.000 0.049 0.000 1.351 68 F HN 0.422 nan 8.300 nan 0.000 0.487 69 D N 0.468 121.000 120.400 0.220 0.000 2.144 69 D HA -0.048 4.592 4.640 0.001 0.000 0.199 69 D C 0.226 176.549 176.300 0.040 0.000 0.984 69 D CA 1.849 55.908 54.000 0.098 0.000 0.834 69 D CB 0.216 41.069 40.800 0.088 0.000 0.955 69 D HN 0.268 nan 8.370 nan 0.000 0.465 70 M N -0.322 119.290 119.600 0.021 0.000 2.470 70 M HA 0.325 4.805 4.480 0.001 0.000 0.285 70 M C -1.547 174.585 176.300 -0.280 0.000 1.213 70 M CA -0.636 54.548 55.300 -0.193 0.000 0.901 70 M CB 3.954 36.403 32.600 -0.252 0.000 1.718 70 M HN -0.360 nan 8.290 nan 0.000 0.469 71 V N 2.905 122.528 119.914 -0.485 0.000 2.638 71 V HA 0.673 4.793 4.120 0.001 0.000 0.306 71 V C -2.012 173.756 176.094 -0.542 0.000 1.052 71 V CA -0.351 61.747 62.300 -0.336 0.000 0.885 71 V CB 2.005 33.782 31.823 -0.078 0.000 0.999 71 V HN 0.694 nan 8.190 nan 0.000 0.424 72 F N 5.002 124.962 119.950 0.017 0.000 2.460 72 F HA 0.747 5.274 4.527 0.001 0.000 0.341 72 F C 0.927 176.732 175.800 0.009 0.000 1.130 72 F CA -0.385 57.626 58.000 0.017 0.000 0.962 72 F CB 1.868 40.878 39.000 0.017 0.000 1.171 72 F HN 0.620 nan 8.300 nan 0.000 0.436 73 G N 0.881 109.778 108.800 0.161 0.000 2.616 73 G HA2 0.408 4.368 3.960 0.001 0.000 0.268 73 G HA3 0.408 4.368 3.960 0.001 0.000 0.268 73 G C 0.930 175.876 174.900 0.076 0.000 1.213 73 G CA -0.189 44.965 45.100 0.090 0.000 0.926 73 G HN 0.852 nan 8.290 nan 0.000 0.523 74 A N -0.317 122.517 122.820 0.023 0.000 2.084 74 A HA -0.085 4.236 4.320 0.001 0.000 0.221 74 A C 2.499 180.094 177.584 0.018 0.000 1.161 74 A CA 2.581 54.611 52.037 -0.010 0.000 0.653 74 A CB -0.528 18.437 19.000 -0.059 0.000 0.802 74 A HN 1.306 nan 8.150 nan 0.000 0.457 75 S N -1.021 114.706 115.700 0.045 0.000 2.593 75 S HA 0.064 4.535 4.470 0.001 0.000 0.217 75 S C 0.664 175.306 174.600 0.070 0.000 0.966 75 S CA 0.501 58.732 58.200 0.053 0.000 0.914 75 S CB -0.783 62.449 63.200 0.053 0.000 0.776 75 S HN 0.373 nan 8.310 nan 0.000 0.523 76 T N 3.431 118.041 114.554 0.092 0.000 2.928 76 T HA 0.176 4.526 4.350 0.001 0.000 0.305 76 T C 0.020 174.763 174.700 0.072 0.000 1.035 76 T CA 0.197 62.362 62.100 0.108 0.000 1.145 76 T CB 0.560 69.523 68.868 0.158 0.000 0.963 76 T HN 0.337 nan 8.240 nan 0.000 0.545 77 K N 1.969 122.401 120.400 0.053 0.000 2.095 77 K HA 0.232 4.553 4.320 0.001 0.000 0.252 77 K C 1.446 178.047 176.600 0.001 0.000 0.977 77 K CA -0.966 55.346 56.287 0.042 0.000 0.900 77 K CB 0.939 33.456 32.500 0.028 0.000 1.060 77 K HN 0.498 nan 8.250 nan 0.000 0.449 78 Q N 0.790 120.587 119.800 -0.004 0.000 2.096 78 Q HA -0.189 4.151 4.340 0.001 0.000 0.204 78 Q C 1.916 177.882 176.000 -0.058 0.000 0.982 78 Q CA 1.501 57.260 55.803 -0.073 0.000 0.850 78 Q CB -0.272 28.380 28.738 -0.144 0.000 0.901 78 Q HN 0.575 nan 8.270 nan 0.000 0.422 79 I N 1.976 122.521 120.570 -0.042 0.000 2.264 79 I HA -0.245 3.926 4.170 0.001 0.000 0.248 79 I C 1.287 177.424 176.117 0.032 0.000 1.111 79 I CA 1.542 62.835 61.300 -0.011 0.000 1.382 79 I CB -0.297 37.685 38.000 -0.029 0.000 1.060 79 I HN 0.058 nan 8.210 nan 0.000 0.418 80 D N -0.177 120.225 120.400 0.003 0.000 2.117 80 D HA -0.113 4.528 4.640 0.001 0.000 0.198 80 D C 2.421 178.678 176.300 -0.071 0.000 0.982 80 D CA 1.409 55.418 54.000 0.016 0.000 0.828 80 D CB -0.419 40.411 40.800 0.051 0.000 0.967 80 D HN 0.287 nan 8.370 nan 0.000 0.464 81 V N 0.866 120.637 119.914 -0.238 0.000 2.332 81 V HA -0.280 3.841 4.120 0.001 0.000 0.248 81 V C 2.255 178.234 176.094 -0.191 0.000 1.055 81 V CA 1.478 63.497 62.300 -0.468 0.000 1.038 81 V CB -0.652 30.908 31.823 -0.439 0.000 0.651 81 V HN 0.169 nan 8.190 nan 0.000 0.450 82 Y N 1.045 121.250 120.300 -0.159 0.000 2.133 82 Y HA -0.218 4.333 4.550 0.001 0.000 0.287 82 Y C 2.775 178.643 175.900 -0.052 0.000 1.134 82 Y CA 1.874 59.916 58.100 -0.096 0.000 1.133 82 Y CB -0.243 38.166 38.460 -0.086 0.000 0.987 82 Y HN 0.042 nan 8.280 nan 0.000 0.502 83 R N -0.403 120.160 120.500 0.105 0.000 2.083 83 R HA -0.171 4.169 4.340 0.001 0.000 0.237 83 R C 2.438 178.721 176.300 -0.030 0.000 1.137 83 R CA 1.924 58.052 56.100 0.047 0.000 0.951 83 R CB -0.479 29.878 30.300 0.095 0.000 0.851 83 R HN 0.291 nan 8.270 nan 0.000 0.434 84 S N -0.280 115.433 115.700 0.021 0.000 2.357 84 S HA -0.066 4.405 4.470 0.001 0.000 0.221 84 S C 2.010 176.643 174.600 0.055 0.000 1.031 84 S CA 1.198 59.454 58.200 0.092 0.000 0.982 84 S CB 0.073 63.447 63.200 0.290 0.000 0.853 84 S HN 0.081 nan 8.310 nan 0.000 0.458 85 V N 0.769 120.678 119.914 -0.008 0.000 2.581 85 V HA 0.054 4.175 4.120 0.001 0.000 0.240 85 V C 2.168 178.172 176.094 -0.150 0.000 1.054 85 V CA 0.790 63.073 62.300 -0.028 0.000 1.076 85 V CB -0.383 31.438 31.823 -0.004 0.000 0.748 85 V HN 0.301 nan 8.190 nan 0.000 0.474 86 V N -1.090 118.623 119.914 -0.336 0.000 2.379 86 V HA -0.177 3.944 4.120 0.001 0.000 0.243 86 V C 2.558 178.346 176.094 -0.509 0.000 1.035 86 V CA 1.559 63.572 62.300 -0.477 0.000 1.035 86 V CB -0.734 30.649 31.823 -0.732 0.000 0.673 86 V HN 0.578 nan 8.190 nan 0.000 0.457 87 C N 0.516 119.424 119.300 -0.653 0.000 2.336 87 C HA -0.176 4.284 4.460 0.001 0.000 0.272 87 C C 0.723 175.620 174.990 -0.154 0.000 1.160 87 C CA 2.094 60.919 59.018 -0.322 0.000 1.783 87 C CB -2.117 25.527 27.740 -0.160 0.000 2.050 87 C HN 0.450 nan 8.230 nan 0.000 0.443 88 P HA -0.094 nan 4.420 nan 0.000 0.215 88 P C 1.516 178.783 177.300 -0.055 0.000 1.153 88 P CA 1.480 64.542 63.100 -0.062 0.000 0.853 88 P CB -0.203 31.470 31.700 -0.045 0.000 0.788 89 I N -1.536 118.986 120.570 -0.079 0.000 2.226 89 I HA -0.211 3.959 4.170 0.001 0.000 0.245 89 I C 2.217 178.310 176.117 -0.039 0.000 1.100 89 I CA 0.985 62.253 61.300 -0.054 0.000 1.374 89 I CB -0.656 37.306 38.000 -0.063 0.000 1.057 89 I HN -0.049 nan 8.210 nan 0.000 0.413 90 L N 0.943 122.127 121.223 -0.066 0.000 2.046 90 L HA -0.241 4.100 4.340 0.001 0.000 0.208 90 L C 1.947 178.806 176.870 -0.019 0.000 1.077 90 L CA 2.011 56.832 54.840 -0.031 0.000 0.747 90 L CB -0.910 41.143 42.059 -0.009 0.000 0.896 90 L HN 0.194 nan 8.230 nan 0.000 0.432 91 D N -0.512 119.876 120.400 -0.020 0.000 2.218 91 D HA -0.153 4.487 4.640 0.001 0.000 0.204 91 D C 2.005 178.318 176.300 0.020 0.000 0.976 91 D CA 0.874 54.869 54.000 -0.008 0.000 0.853 91 D CB 0.109 40.906 40.800 -0.006 0.000 0.939 91 D HN 0.491 nan 8.370 nan 0.000 0.481 92 E N 0.446 120.672 120.200 0.043 0.000 2.072 92 E HA -0.085 4.266 4.350 0.001 0.000 0.191 92 E C 2.447 179.130 176.600 0.138 0.000 0.985 92 E CA 0.345 56.824 56.400 0.132 0.000 0.801 92 E CB -0.079 29.675 29.700 0.091 0.000 0.750 92 E HN 0.181 nan 8.360 nan 0.000 0.452 93 V N 1.803 121.750 119.914 0.055 0.000 2.307 93 V HA -0.215 3.905 4.120 0.001 0.000 0.245 93 V C 2.431 178.507 176.094 -0.030 0.000 1.045 93 V CA 1.319 63.632 62.300 0.021 0.000 1.024 93 V CB -0.447 31.374 31.823 -0.004 0.000 0.651 93 V HN 0.207 nan 8.190 nan 0.000 0.449 94 I N -0.555 119.987 120.570 -0.046 0.000 2.567 94 I HA -0.249 3.922 4.170 0.001 0.000 0.257 94 I C 2.145 178.208 176.117 -0.090 0.000 1.184 94 I CA 1.526 62.776 61.300 -0.083 0.000 1.451 94 I CB -0.191 37.753 38.000 -0.092 0.000 1.089 94 I HN 0.316 nan 8.210 nan 0.000 0.441 95 M N -0.193 119.357 119.600 -0.082 0.000 2.561 95 M HA 0.141 4.622 4.480 0.001 0.000 0.238 95 M C 1.250 177.364 176.300 -0.310 0.000 1.131 95 M CA 0.598 55.805 55.300 -0.155 0.000 1.046 95 M CB 0.345 32.883 32.600 -0.104 0.000 1.532 95 M HN 0.413 nan 8.290 nan 0.000 0.497 96 G N 0.025 108.686 108.800 -0.231 0.000 2.131 96 G HA2 -0.240 3.720 3.960 0.001 0.000 0.223 96 G HA3 -0.240 3.720 3.960 0.001 0.000 0.223 96 G C -0.464 174.285 174.900 -0.251 0.000 0.990 96 G CA -0.484 44.465 45.100 -0.251 0.000 0.671 96 G HN 0.376 nan 8.290 nan 0.000 0.521 97 Y N 0.456 120.730 120.300 -0.043 0.000 2.488 97 Y HA 0.623 5.173 4.550 0.001 0.000 0.325 97 Y C 0.668 176.543 175.900 -0.043 0.000 1.204 97 Y CA -1.583 56.494 58.100 -0.038 0.000 1.229 97 Y CB 0.907 39.349 38.460 -0.030 0.000 1.274 97 Y HN 0.059 nan 8.280 nan 0.000 0.493 98 N N 0.669 119.463 118.700 0.156 0.000 2.456 98 N HA 0.463 5.203 4.740 0.001 0.000 0.288 98 N C -1.335 174.195 175.510 0.034 0.000 1.059 98 N CA -0.093 52.990 53.050 0.055 0.000 0.946 98 N CB 1.324 39.827 38.487 0.026 0.000 1.150 98 N HN 0.469 nan 8.380 nan 0.000 0.479 99 C N 0.354 119.659 119.300 0.008 0.000 2.898 99 C HA 0.679 5.140 4.460 0.001 0.000 0.304 99 C C -0.051 174.915 174.990 -0.039 0.000 1.237 99 C CA -0.526 58.486 59.018 -0.010 0.000 1.529 99 C CB 2.003 29.741 27.740 -0.004 0.000 2.021 99 C HN 0.609 nan 8.230 nan 0.000 0.474 100 T N 2.376 116.896 114.554 -0.058 0.000 2.916 100 T HA 0.648 4.998 4.350 0.001 0.000 0.298 100 T C -1.037 173.583 174.700 -0.133 0.000 1.031 100 T CA -0.214 61.798 62.100 -0.147 0.000 0.993 100 T CB 0.962 69.693 68.868 -0.229 0.000 1.045 100 T HN 0.482 nan 8.240 nan 0.000 0.454 101 I N 3.041 123.502 120.570 -0.180 0.000 2.447 101 I HA 0.466 4.637 4.170 0.001 0.000 0.287 101 I C -1.085 174.957 176.117 -0.124 0.000 1.023 101 I CA -0.741 60.517 61.300 -0.070 0.000 1.083 101 I CB 1.404 39.390 38.000 -0.024 0.000 1.245 101 I HN 0.493 nan 8.210 nan 0.000 0.434 102 F N 4.196 124.187 119.950 0.068 0.000 2.422 102 F HA 0.676 5.204 4.527 0.001 0.000 0.333 102 F C 0.567 176.425 175.800 0.097 0.000 1.095 102 F CA -0.528 57.529 58.000 0.095 0.000 1.038 102 F CB 1.759 40.831 39.000 0.120 0.000 1.156 102 F HN 0.410 nan 8.300 nan 0.000 0.483 103 A N 3.618 126.619 122.820 0.302 0.000 2.291 103 A HA 0.589 4.910 4.320 0.001 0.000 0.311 103 A C -1.952 175.767 177.584 0.226 0.000 1.224 103 A CA -0.497 51.658 52.037 0.198 0.000 0.821 103 A CB 0.198 19.264 19.000 0.111 0.000 1.172 103 A HN 0.700 nan 8.150 nan 0.000 0.494 104 Y N 1.862 122.200 120.300 0.062 0.000 2.425 104 Y HA 0.667 5.218 4.550 0.001 0.000 0.344 104 Y C 0.219 176.084 175.900 -0.059 0.000 0.969 104 Y CA 0.308 58.401 58.100 -0.011 0.000 1.052 104 Y CB 2.015 40.449 38.460 -0.043 0.000 1.215 104 Y HN 1.364 nan 8.280 nan 0.000 0.451 105 G N 4.251 112.683 108.800 -0.613 0.000 2.350 105 G HA2 0.096 4.056 3.960 0.001 0.000 0.304 105 G HA3 0.096 4.056 3.960 0.001 0.000 0.304 105 G C -1.915 172.779 174.900 -0.343 0.000 1.421 105 G CA -1.128 43.756 45.100 -0.359 0.000 0.934 105 G HN 0.808 nan 8.290 nan 0.000 0.632 106 Q N 0.011 119.681 119.800 -0.216 0.000 2.395 106 Q HA 0.375 4.715 4.340 0.001 0.000 0.271 106 Q C 0.436 176.358 176.000 -0.130 0.000 1.026 106 Q CA 0.328 56.032 55.803 -0.165 0.000 0.900 106 Q CB 0.283 28.960 28.738 -0.103 0.000 1.266 106 Q HN 0.538 nan 8.270 nan 0.000 0.430 107 T N 3.019 117.502 114.554 -0.118 0.000 2.905 107 T HA 0.198 4.548 4.350 0.001 0.000 0.299 107 T C 0.870 175.532 174.700 -0.063 0.000 1.024 107 T CA 1.189 63.236 62.100 -0.088 0.000 1.151 107 T CB -0.025 68.797 68.868 -0.076 0.000 0.987 107 T HN 0.965 nan 8.240 nan 0.000 0.535 108 G N 2.734 111.503 108.800 -0.051 0.000 2.141 108 G HA2 -0.302 3.658 3.960 0.001 0.000 0.242 108 G HA3 -0.302 3.658 3.960 0.001 0.000 0.242 108 G C 0.779 175.648 174.900 -0.051 0.000 0.982 108 G CA 0.529 45.604 45.100 -0.042 0.000 0.662 108 G HN 0.988 nan 8.290 nan 0.000 0.527 109 T N -2.563 111.959 114.554 -0.054 0.000 3.086 109 T HA 0.488 4.839 4.350 0.001 0.000 0.250 109 T C 1.914 176.591 174.700 -0.038 0.000 1.074 109 T CA 1.338 63.404 62.100 -0.057 0.000 0.988 109 T CB 0.753 69.585 68.868 -0.060 0.000 0.988 109 T HN 2.099 nan 8.240 nan 0.000 0.530 110 G N 1.434 110.228 108.800 -0.009 0.000 2.148 110 G HA2 -0.184 3.777 3.960 0.001 0.000 0.157 110 G HA3 -0.184 3.777 3.960 0.001 0.000 0.157 110 G C 0.694 175.651 174.900 0.095 0.000 1.012 110 G CA 0.080 45.214 45.100 0.057 0.000 0.677 110 G HN 0.462 nan 8.290 nan 0.000 0.506 111 K N -0.208 120.219 120.400 0.046 0.000 2.025 111 K HA -0.031 4.290 4.320 0.001 0.000 0.207 111 K C 2.519 179.150 176.600 0.052 0.000 1.049 111 K CA 1.840 58.152 56.287 0.041 0.000 0.933 111 K CB -0.250 32.254 32.500 0.007 0.000 0.714 111 K HN 0.285 nan 8.250 nan 0.000 0.438 112 T N 1.097 115.686 114.554 0.059 0.000 2.812 112 T HA -0.113 4.238 4.350 0.001 0.000 0.264 112 T C 1.479 176.219 174.700 0.066 0.000 1.042 112 T CA 0.927 63.058 62.100 0.051 0.000 1.140 112 T CB -0.316 68.584 68.868 0.053 0.000 0.870 112 T HN 0.151 nan 8.240 nan 0.000 0.445 113 F N 2.202 122.140 119.950 -0.020 0.000 2.095 113 F HA -0.193 4.335 4.527 0.001 0.000 0.298 113 F C 2.454 178.238 175.800 -0.026 0.000 1.104 113 F CA 1.514 59.502 58.000 -0.020 0.000 1.232 113 F CB -0.849 38.138 39.000 -0.021 0.000 0.987 113 F HN 0.063 nan 8.300 nan 0.000 0.475 114 T N 0.837 115.418 114.554 0.045 0.000 2.674 114 T HA -0.177 4.174 4.350 0.001 0.000 0.265 114 T C 2.004 176.640 174.700 -0.107 0.000 1.039 114 T CA 1.737 63.805 62.100 -0.054 0.000 1.150 114 T CB -0.178 68.705 68.868 0.025 0.000 0.864 114 T HN 0.131 nan 8.240 nan 0.000 0.427 115 M N 0.806 120.369 119.600 -0.061 0.000 2.254 115 M HA 0.082 4.563 4.480 0.001 0.000 0.265 115 M C 1.834 178.060 176.300 -0.124 0.000 1.066 115 M CA 1.470 56.728 55.300 -0.071 0.000 1.123 115 M CB -0.776 31.806 32.600 -0.031 0.000 1.388 115 M HN 0.376 nan 8.290 nan 0.000 0.425 116 E N -0.949 119.171 120.200 -0.134 0.000 2.354 116 E HA 0.381 4.732 4.350 0.001 0.000 0.203 116 E C 0.857 177.348 176.600 -0.181 0.000 0.841 116 E CA 0.334 56.642 56.400 -0.153 0.000 1.046 116 E CB 0.555 30.192 29.700 -0.104 0.000 1.040 116 E HN 0.440 nan 8.360 nan 0.000 0.504 117 G N 1.296 109.939 108.800 -0.262 0.000 2.728 117 G HA2 -0.199 3.762 3.960 0.001 0.000 0.294 117 G HA3 -0.199 3.762 3.960 0.001 0.000 0.294 117 G C -0.664 174.151 174.900 -0.141 0.000 1.342 117 G CA -0.217 44.643 45.100 -0.399 0.000 0.866 117 G HN 0.159 nan 8.290 nan 0.000 0.534 118 E N -0.846 119.313 120.200 -0.069 0.000 2.433 118 E HA 0.713 5.063 4.350 0.001 0.000 0.264 118 E C -0.562 176.097 176.600 0.097 0.000 0.960 118 E CA -1.222 55.226 56.400 0.080 0.000 0.866 118 E CB 1.085 30.900 29.700 0.192 0.000 1.615 118 E HN 0.401 nan 8.360 nan 0.000 0.442 119 R N 0.477 121.054 120.500 0.129 0.000 2.514 119 R HA 0.450 4.791 4.340 0.001 0.000 0.301 119 R C -0.702 175.681 176.300 0.139 0.000 0.962 119 R CA -0.758 55.426 56.100 0.139 0.000 0.882 119 R CB 1.540 31.934 30.300 0.157 0.000 1.143 119 R HN 0.414 nan 8.270 nan 0.000 0.452 120 S N 3.977 119.769 115.700 0.153 0.000 2.558 120 S HA 0.009 4.479 4.470 0.001 0.000 0.293 120 S C -1.333 173.354 174.600 0.144 0.000 1.292 120 S CA -0.601 57.705 58.200 0.177 0.000 1.063 120 S CB 0.366 63.748 63.200 0.304 0.000 0.831 120 S HN 0.347 nan 8.310 nan 0.000 0.499 121 P HA -0.221 nan 4.420 nan 0.000 0.221 121 P C 0.177 177.519 177.300 0.070 0.000 1.149 121 P CA 1.496 64.647 63.100 0.085 0.000 0.824 121 P CB 0.046 31.791 31.700 0.075 0.000 0.763 122 N N -3.264 115.482 118.700 0.076 0.000 3.020 122 N HA 0.103 4.843 4.740 0.001 0.000 0.248 122 N C -0.661 174.882 175.510 0.056 0.000 1.480 122 N CA -0.663 52.418 53.050 0.051 0.000 0.874 122 N CB 0.788 39.291 38.487 0.027 0.000 1.433 122 N HN -0.367 nan 8.380 nan 0.000 0.530 123 E N 0.617 120.838 120.200 0.034 0.000 2.413 123 E HA -0.098 4.253 4.350 0.001 0.000 0.204 123 E C 0.385 176.980 176.600 -0.009 0.000 1.275 123 E CA 0.483 56.900 56.400 0.029 0.000 1.090 123 E CB -0.091 29.618 29.700 0.016 0.000 1.145 123 E HN 0.410 nan 8.360 nan 0.000 0.472 124 E N -0.571 119.615 120.200 -0.023 0.000 2.048 124 E HA -0.206 4.144 4.350 0.001 0.000 0.202 124 E C -0.071 176.331 176.600 -0.330 0.000 1.021 124 E CA 1.293 57.566 56.400 -0.212 0.000 0.825 124 E CB -0.055 29.494 29.700 -0.252 0.000 0.756 124 E HN 0.300 nan 8.360 nan 0.000 0.454 125 Y N -0.270 120.022 120.300 -0.014 0.000 2.650 125 Y HA 0.283 4.833 4.550 0.001 0.000 0.331 125 Y C 0.555 176.423 175.900 -0.054 0.000 1.082 125 Y CA -1.233 56.844 58.100 -0.038 0.000 1.171 125 Y CB 0.865 39.300 38.460 -0.041 0.000 1.326 125 Y HN -0.163 nan 8.280 nan 0.000 0.513 126 T N -1.967 112.634 114.554 0.078 0.000 2.874 126 T HA 0.055 4.405 4.350 0.001 0.000 0.281 126 T C 1.045 175.682 174.700 -0.106 0.000 0.994 126 T CA -0.784 61.281 62.100 -0.058 0.000 1.015 126 T CB 0.670 69.440 68.868 -0.163 0.000 1.028 126 T HN 0.944 nan 8.240 nan 0.000 0.523 127 W N 1.580 122.726 121.300 -0.255 0.000 2.321 127 W HA -0.166 4.494 4.660 0.001 0.000 0.306 127 W C 1.063 177.511 176.519 -0.119 0.000 1.217 127 W CA 1.527 58.711 57.345 -0.268 0.000 1.257 127 W CB -1.009 28.049 29.460 -0.669 0.000 1.145 127 W HN 0.824 nan 8.180 nan 0.000 0.509 128 E N 0.889 120.312 120.200 -1.295 0.000 2.118 128 E HA -0.218 4.132 4.350 0.001 0.000 0.195 128 E C 1.245 177.607 176.600 -0.395 0.000 0.992 128 E CA 1.903 57.624 56.400 -1.130 0.000 0.804 128 E CB -0.263 28.761 29.700 -1.126 0.000 0.741 128 E HN 0.388 nan 8.360 nan 0.000 0.458 129 E N 0.594 120.623 120.200 -0.286 0.000 2.501 129 E HA 0.044 4.394 4.350 0.001 0.000 0.200 129 E C -0.512 175.958 176.600 -0.217 0.000 1.016 129 E CA -0.118 56.179 56.400 -0.171 0.000 0.921 129 E CB 0.376 30.031 29.700 -0.074 0.000 1.034 129 E HN 0.024 nan 8.360 nan 0.000 0.468 130 D N 1.819 122.103 120.400 -0.193 0.000 2.401 130 D HA -0.016 4.624 4.640 0.001 0.000 0.254 130 D C -1.285 174.823 176.300 -0.320 0.000 1.192 130 D CA -1.774 52.057 54.000 -0.282 0.000 0.885 130 D CB 1.184 41.947 40.800 -0.061 0.000 1.147 130 D HN -0.005 nan 8.370 nan 0.000 0.478 131 P HA -0.079 nan 4.420 nan 0.000 0.226 131 P C 1.291 178.491 177.300 -0.167 0.000 1.153 131 P CA 0.564 63.482 63.100 -0.304 0.000 0.777 131 P CB 0.377 31.869 31.700 -0.346 0.000 0.794 132 L N -1.108 120.034 121.223 -0.135 0.000 2.592 132 L HA 0.231 4.572 4.340 0.001 0.000 0.227 132 L C 1.236 177.983 176.870 -0.205 0.000 1.127 132 L CA -0.495 54.300 54.840 -0.075 0.000 0.884 132 L CB -0.523 41.583 42.059 0.078 0.000 1.065 132 L HN -0.135 nan 8.230 nan 0.000 0.457 133 A N 0.552 123.281 122.820 -0.152 0.000 2.511 133 A HA 0.449 4.770 4.320 0.001 0.000 0.242 133 A C 0.801 178.257 177.584 -0.214 0.000 1.069 133 A CA 0.464 52.428 52.037 -0.122 0.000 0.763 133 A CB 0.130 19.107 19.000 -0.037 0.000 1.001 133 A HN 0.289 nan 8.150 nan 0.000 0.498 134 G N 0.253 108.921 108.800 -0.221 0.000 2.531 134 G HA2 0.434 4.394 3.960 0.001 0.000 0.281 134 G HA3 0.434 4.394 3.960 0.001 0.000 0.281 134 G C 0.958 175.781 174.900 -0.128 0.000 1.382 134 G CA -0.382 44.574 45.100 -0.241 0.000 1.045 134 G HN 0.629 nan 8.290 nan 0.000 0.533 135 I N -0.289 120.230 120.570 -0.083 0.000 2.163 135 I HA -0.175 3.996 4.170 0.001 0.000 0.243 135 I C 2.669 178.782 176.117 -0.007 0.000 1.085 135 I CA 1.113 62.429 61.300 0.027 0.000 1.347 135 I CB -0.212 37.798 38.000 0.017 0.000 1.044 135 I HN 0.357 nan 8.210 nan 0.000 0.408 136 I N 1.029 121.523 120.570 -0.126 0.000 2.127 136 I HA -0.205 3.966 4.170 0.001 0.000 0.241 136 I C -0.240 175.793 176.117 -0.140 0.000 1.075 136 I CA 1.577 62.736 61.300 -0.234 0.000 1.334 136 I CB -1.801 35.869 38.000 -0.550 0.000 1.040 136 I HN 0.204 nan 8.210 nan 0.000 0.405 137 P HA -0.149 nan 4.420 nan 0.000 0.217 137 P C 1.482 178.858 177.300 0.128 0.000 1.150 137 P CA 1.580 64.711 63.100 0.052 0.000 0.832 137 P CB -0.153 31.614 31.700 0.111 0.000 0.787 138 R N -0.450 120.039 120.500 -0.019 0.000 2.081 138 R HA -0.053 4.287 4.340 0.001 0.000 0.235 138 R C 2.539 178.732 176.300 -0.179 0.000 1.131 138 R CA 2.017 57.987 56.100 -0.216 0.000 0.960 138 R CB -1.316 28.622 30.300 -0.604 0.000 0.856 138 R HN 0.201 nan 8.270 nan 0.000 0.436 139 T N 1.680 116.239 114.554 0.008 0.000 2.684 139 T HA -0.124 4.226 4.350 0.001 0.000 0.267 139 T C 1.891 176.673 174.700 0.135 0.000 1.036 139 T CA 1.179 63.386 62.100 0.178 0.000 1.148 139 T CB -0.196 68.786 68.868 0.190 0.000 0.863 139 T HN 0.121 nan 8.240 nan 0.000 0.436 140 L N -0.194 121.118 121.223 0.148 0.000 2.046 140 L HA -0.127 4.213 4.340 0.001 0.000 0.208 140 L C 2.556 179.636 176.870 0.349 0.000 1.077 140 L CA 1.643 56.605 54.840 0.204 0.000 0.747 140 L CB -0.619 41.576 42.059 0.227 0.000 0.896 140 L HN 0.460 nan 8.230 nan 0.000 0.432 141 H N -0.613 118.613 119.070 0.261 0.000 2.353 141 H HA -0.171 4.385 4.556 0.001 0.000 0.300 141 H C 2.281 177.733 175.328 0.206 0.000 1.090 141 H CA 1.040 57.273 56.048 0.308 0.000 1.327 141 H CB 0.408 30.293 29.762 0.205 0.000 1.383 141 H HN 0.278 nan 8.280 nan 0.000 0.508 142 Q N 0.398 120.301 119.800 0.172 0.000 2.224 142 Q HA -0.096 4.245 4.340 0.001 0.000 0.203 142 Q C 2.492 178.522 176.000 0.050 0.000 0.970 142 Q CA 0.764 56.598 55.803 0.051 0.000 0.865 142 Q CB 0.102 28.858 28.738 0.030 0.000 0.922 142 Q HN 0.653 nan 8.270 nan 0.000 0.445 143 I N -0.250 120.327 120.570 0.012 0.000 2.226 143 I HA -0.253 3.917 4.170 0.001 0.000 0.245 143 I C 1.738 177.695 176.117 -0.266 0.000 1.100 143 I CA 1.093 62.279 61.300 -0.190 0.000 1.374 143 I CB -0.296 37.521 38.000 -0.305 0.000 1.057 143 I HN 0.049 nan 8.210 nan 0.000 0.413 144 F N 0.990 121.005 119.950 0.108 0.000 2.206 144 F HA -0.136 4.391 4.527 0.001 0.000 0.298 144 F C 2.617 178.490 175.800 0.122 0.000 1.090 144 F CA 1.063 59.177 58.000 0.191 0.000 1.323 144 F CB -0.468 38.697 39.000 0.275 0.000 1.028 144 F HN 0.001 nan 8.300 nan 0.000 0.492 145 E N 0.582 120.937 120.200 0.259 0.000 2.072 145 E HA -0.164 4.186 4.350 0.001 0.000 0.191 145 E C 2.021 178.655 176.600 0.057 0.000 0.985 145 E CA 1.032 57.514 56.400 0.137 0.000 0.801 145 E CB -0.394 29.339 29.700 0.055 0.000 0.750 145 E HN 0.418 nan 8.360 nan 0.000 0.452 146 K N 0.211 120.612 120.400 0.000 0.000 2.288 146 K HA 0.036 4.357 4.320 0.001 0.000 0.201 146 K C 1.436 177.985 176.600 -0.086 0.000 1.048 146 K CA 0.542 56.802 56.287 -0.046 0.000 0.956 146 K CB 0.203 32.661 32.500 -0.069 0.000 0.746 146 K HN 0.084 nan 8.250 nan 0.000 0.461 147 L N -0.248 120.896 121.223 -0.132 0.000 3.168 147 L HA 0.115 4.456 4.340 0.001 0.000 0.277 147 L C 1.587 178.517 176.870 0.099 0.000 1.245 147 L CA -0.142 54.603 54.840 -0.158 0.000 1.035 147 L CB 0.551 42.215 42.059 -0.659 0.000 1.399 147 L HN 0.001 nan 8.230 nan 0.000 0.580 148 T N 1.006 115.647 114.554 0.146 0.000 2.746 148 T HA -0.143 4.208 4.350 0.001 0.000 0.267 148 T C 1.013 175.815 174.700 0.170 0.000 1.039 148 T CA 2.299 64.529 62.100 0.217 0.000 1.142 148 T CB 0.071 69.044 68.868 0.174 0.000 0.866 148 T HN 0.633 nan 8.240 nan 0.000 0.444 149 D N -0.032 120.436 120.400 0.114 0.000 2.651 149 D HA 0.117 4.757 4.640 0.001 0.000 0.280 149 D C -0.085 176.257 176.300 0.070 0.000 1.496 149 D CA -0.624 53.430 54.000 0.091 0.000 0.792 149 D CB -0.911 39.931 40.800 0.070 0.000 1.144 149 D HN 0.417 nan 8.370 nan 0.000 0.470 150 N N 0.008 118.748 118.700 0.067 0.000 2.495 150 N HA 0.277 5.017 4.740 0.001 0.000 0.280 150 N C 1.215 176.762 175.510 0.061 0.000 1.168 150 N CA -0.134 52.943 53.050 0.045 0.000 0.978 150 N CB 1.250 39.750 38.487 0.020 0.000 1.191 150 N HN -0.011 nan 8.380 nan 0.000 0.497 151 G N -0.412 108.416 108.800 0.047 0.000 3.079 151 G HA2 -0.040 3.920 3.960 0.001 0.000 0.205 151 G HA3 -0.040 3.920 3.960 0.001 0.000 0.205 151 G C -0.322 174.618 174.900 0.067 0.000 1.203 151 G CA 0.186 45.318 45.100 0.053 0.000 0.929 151 G HN 0.640 nan 8.290 nan 0.000 0.498 152 T N 1.354 115.959 114.554 0.086 0.000 2.781 152 T HA 0.311 4.661 4.350 0.001 0.000 0.305 152 T C 0.128 174.971 174.700 0.237 0.000 1.001 152 T CA -0.362 61.805 62.100 0.111 0.000 0.950 152 T CB 1.456 70.354 68.868 0.050 0.000 0.955 152 T HN 0.368 nan 8.240 nan 0.000 0.471 153 E N 2.604 122.923 120.200 0.199 0.000 2.392 153 E HA 0.563 4.914 4.350 0.001 0.000 0.259 153 E C -0.369 176.432 176.600 0.336 0.000 1.108 153 E CA -0.357 56.169 56.400 0.212 0.000 0.916 153 E CB 0.672 30.428 29.700 0.093 0.000 0.989 153 E HN 0.661 nan 8.360 nan 0.000 0.432 154 F N -1.951 118.027 119.950 0.047 0.000 2.829 154 F HA 0.442 4.969 4.527 0.001 0.000 0.319 154 F C -1.496 174.337 175.800 0.054 0.000 1.153 154 F CA -1.039 56.986 58.000 0.042 0.000 0.912 154 F CB 0.828 39.834 39.000 0.010 0.000 1.292 154 F HN 0.341 nan 8.300 nan 0.000 0.447 155 S N 0.872 116.640 115.700 0.114 0.000 2.549 155 S HA 0.881 5.352 4.470 0.001 0.000 0.280 155 S C -1.841 172.863 174.600 0.174 0.000 1.109 155 S CA -0.735 57.474 58.200 0.016 0.000 0.905 155 S CB 1.694 64.891 63.200 -0.005 0.000 1.081 155 S HN 0.998 nan 8.310 nan 0.000 0.477 156 V N 2.174 122.158 119.914 0.117 0.000 2.495 156 V HA 0.608 4.728 4.120 0.001 0.000 0.298 156 V C -0.407 175.722 176.094 0.057 0.000 1.031 156 V CA -0.615 61.747 62.300 0.103 0.000 0.871 156 V CB 1.597 33.458 31.823 0.063 0.000 0.988 156 V HN 0.943 nan 8.190 nan 0.000 0.432 157 K N 2.861 123.293 120.400 0.053 0.000 2.371 157 K HA 0.838 5.159 4.320 0.001 0.000 0.251 157 K C -1.113 175.482 176.600 -0.008 0.000 0.934 157 K CA -0.693 55.604 56.287 0.017 0.000 0.798 157 K CB 2.587 35.105 32.500 0.029 0.000 1.204 157 K HN 0.634 nan 8.250 nan 0.000 0.427 158 V N -1.168 118.713 119.914 -0.055 0.000 2.876 158 V HA 0.849 4.970 4.120 0.001 0.000 0.312 158 V C -0.710 175.221 176.094 -0.271 0.000 1.085 158 V CA -0.662 61.532 62.300 -0.177 0.000 0.945 158 V CB 1.711 33.447 31.823 -0.146 0.000 1.017 158 V HN 0.863 nan 8.190 nan 0.000 0.428 159 S N 3.310 118.748 115.700 -0.435 0.000 2.588 159 S HA 0.861 5.332 4.470 0.001 0.000 0.275 159 S C -1.434 172.877 174.600 -0.482 0.000 1.130 159 S CA -0.751 57.246 58.200 -0.339 0.000 0.855 159 S CB 1.939 65.031 63.200 -0.180 0.000 1.116 159 S HN 1.725 nan 8.310 nan 0.000 0.472 160 L N 2.282 123.343 121.223 -0.270 0.000 2.427 160 L HA 0.689 5.030 4.340 0.001 0.000 0.264 160 L C -1.610 175.252 176.870 -0.013 0.000 0.989 160 L CA -0.696 54.052 54.840 -0.154 0.000 0.865 160 L CB 1.230 43.252 42.059 -0.062 0.000 1.209 160 L HN 0.863 nan 8.230 nan 0.000 0.430 161 L N 4.372 125.603 121.223 0.014 0.000 2.282 161 L HA 0.638 4.979 4.340 0.001 0.000 0.288 161 L C -0.583 176.367 176.870 0.133 0.000 1.033 161 L CA 0.346 55.227 54.840 0.068 0.000 0.807 161 L CB 1.220 43.301 42.059 0.036 0.000 1.209 161 L HN 0.661 nan 8.230 nan 0.000 0.423 162 E N 5.561 125.889 120.200 0.213 0.000 2.277 162 E HA 0.542 4.893 4.350 0.001 0.000 0.266 162 E C -1.253 175.562 176.600 0.357 0.000 0.901 162 E CA -0.751 55.812 56.400 0.272 0.000 0.782 162 E CB 2.699 32.590 29.700 0.318 0.000 1.228 162 E HN 0.517 nan 8.360 nan 0.000 0.424 163 I N 2.125 122.890 120.570 0.325 0.000 2.418 163 I HA 0.341 4.511 4.170 0.001 0.000 0.287 163 I C -1.306 175.041 176.117 0.384 0.000 1.008 163 I CA -0.941 60.571 61.300 0.354 0.000 1.104 163 I CB 1.116 39.270 38.000 0.256 0.000 1.264 163 I HN 0.491 nan 8.210 nan 0.000 0.438 164 Y N 6.430 126.941 120.300 0.351 0.000 2.354 164 Y HA 0.304 4.854 4.550 0.000 0.000 0.330 164 Y C 0.426 176.481 175.900 0.259 0.000 1.011 164 Y CA -0.813 57.420 58.100 0.222 0.000 1.099 164 Y CB 1.230 39.801 38.460 0.185 0.000 1.179 164 Y HN 0.720 nan 8.280 nan 0.000 0.442 165 N N 3.898 122.445 118.700 -0.255 0.000 2.727 165 N HA -0.220 4.521 4.740 0.001 0.000 0.249 165 N C -0.417 175.122 175.510 0.048 0.000 1.048 165 N CA 1.583 54.550 53.050 -0.137 0.000 0.714 165 N CB -0.602 37.830 38.487 -0.092 0.000 0.959 165 N HN 0.796 nan 8.380 nan 0.000 0.544 166 E N -2.231 118.009 120.200 0.068 0.000 2.722 166 E HA -0.256 4.094 4.350 0.001 0.000 0.265 166 E C -0.728 175.903 176.600 0.052 0.000 1.081 166 E CA 1.489 57.924 56.400 0.059 0.000 0.781 166 E CB -1.495 28.218 29.700 0.022 0.000 1.372 166 E HN 0.823 nan 8.360 nan 0.000 0.423 167 E N -0.239 120.031 120.200 0.118 0.000 2.227 167 E HA 0.595 4.945 4.350 0.001 0.000 0.268 167 E C 0.205 176.702 176.600 -0.171 0.000 0.907 167 E CA -0.820 55.547 56.400 -0.055 0.000 0.786 167 E CB 1.573 31.264 29.700 -0.015 0.000 1.191 167 E HN -0.009 nan 8.360 nan 0.000 0.411 168 L N 2.579 123.546 121.223 -0.426 0.000 2.309 168 L HA 0.558 4.898 4.340 0.001 0.000 0.282 168 L C -0.831 175.653 176.870 -0.642 0.000 1.036 168 L CA -0.595 54.060 54.840 -0.309 0.000 0.806 168 L CB 0.359 42.322 42.059 -0.160 0.000 1.220 168 L HN 0.446 nan 8.230 nan 0.000 0.429 169 F N 0.043 120.047 119.950 0.090 0.000 2.599 169 F HA 0.335 4.862 4.527 0.001 0.000 0.311 169 F C -0.184 175.650 175.800 0.056 0.000 1.076 169 F CA -0.975 57.069 58.000 0.072 0.000 0.937 169 F CB 1.714 40.773 39.000 0.097 0.000 1.282 169 F HN 0.317 nan 8.300 nan 0.000 0.460 170 D N 2.303 122.822 120.400 0.197 0.000 2.373 170 D HA 0.251 4.892 4.640 0.001 0.000 0.227 170 D C -0.115 176.243 176.300 0.098 0.000 1.091 170 D CA -0.138 53.925 54.000 0.105 0.000 0.840 170 D CB 1.282 42.114 40.800 0.053 0.000 1.060 170 D HN 0.380 nan 8.370 nan 0.000 0.502 171 L N 4.309 125.583 121.223 0.085 0.000 2.653 171 L HA 0.197 4.538 4.340 0.001 0.000 0.231 171 L C 1.352 178.239 176.870 0.027 0.000 1.153 171 L CA 0.277 55.153 54.840 0.059 0.000 0.933 171 L CB -0.107 42.007 42.059 0.091 0.000 1.175 171 L HN 0.563 nan 8.230 nan 0.000 0.473 172 L N -1.297 119.931 121.223 0.008 0.000 2.624 172 L HA 0.134 4.474 4.340 0.001 0.000 0.222 172 L C 1.091 177.953 176.870 -0.013 0.000 1.046 172 L CA 0.056 54.890 54.840 -0.010 0.000 0.872 172 L CB 0.392 42.424 42.059 -0.045 0.000 1.190 172 L HN 0.268 nan 8.230 nan 0.000 0.487 173 N N 3.369 122.064 118.700 -0.008 0.000 2.394 173 N HA -0.053 4.688 4.740 0.001 0.000 0.282 173 N C -1.601 173.906 175.510 -0.006 0.000 1.351 173 N CA -0.690 52.357 53.050 -0.005 0.000 0.936 173 N CB 0.804 39.292 38.487 0.002 0.000 1.274 173 N HN 0.077 nan 8.380 nan 0.000 0.489 174 P HA -0.030 nan 4.420 nan 0.000 0.239 174 P C -0.361 176.934 177.300 -0.008 0.000 1.184 174 P CA 0.695 63.788 63.100 -0.011 0.000 0.760 174 P CB 0.369 32.062 31.700 -0.012 0.000 0.884 175 S N -0.433 115.265 115.700 -0.004 0.000 2.661 175 S HA 0.274 4.744 4.470 0.001 0.000 0.245 175 S C 0.075 174.675 174.600 0.000 0.000 1.117 175 S CA -0.357 57.842 58.200 -0.003 0.000 1.091 175 S CB -0.014 63.185 63.200 -0.001 0.000 0.887 175 S HN 0.272 nan 8.310 nan 0.000 0.491 176 S N 0.985 116.686 115.700 0.001 0.000 2.543 176 S HA 0.400 4.871 4.470 0.001 0.000 0.274 176 S C -1.760 172.844 174.600 0.007 0.000 1.149 176 S CA -1.165 57.040 58.200 0.007 0.000 0.866 176 S CB 1.246 64.455 63.200 0.014 0.000 1.111 176 S HN 0.267 nan 8.310 nan 0.000 0.457 177 D N 1.636 122.042 120.400 0.010 0.000 2.302 177 D HA 0.193 4.834 4.640 0.001 0.000 0.248 177 D C 1.995 178.310 176.300 0.026 0.000 1.094 177 D CA -0.458 53.544 54.000 0.004 0.000 0.897 177 D CB 1.432 42.233 40.800 0.001 0.000 1.200 177 D HN 0.700 nan 8.370 nan 0.000 0.429 178 V N 0.637 120.550 119.914 -0.002 0.000 2.469 178 V HA -0.277 3.844 4.120 0.001 0.000 0.251 178 V C 2.245 178.411 176.094 0.119 0.000 1.064 178 V CA 2.103 64.412 62.300 0.014 0.000 1.066 178 V CB -1.394 30.344 31.823 -0.143 0.000 0.667 178 V HN 0.683 nan 8.190 nan 0.000 0.461 179 S N 0.869 116.607 115.700 0.063 0.000 2.500 179 S HA -0.146 4.325 4.470 0.001 0.000 0.239 179 S C 1.038 175.759 174.600 0.201 0.000 0.989 179 S CA 1.045 59.324 58.200 0.130 0.000 0.951 179 S CB -0.747 62.482 63.200 0.049 0.000 0.759 179 S HN 0.807 nan 8.310 nan 0.000 0.523 180 E N 3.265 123.556 120.200 0.151 0.000 2.070 180 E HA 0.157 4.507 4.350 0.001 0.000 0.282 180 E C 0.267 176.895 176.600 0.048 0.000 1.104 180 E CA -0.519 55.933 56.400 0.086 0.000 0.876 180 E CB 0.307 30.038 29.700 0.052 0.000 1.055 180 E HN 0.570 nan 8.360 nan 0.000 0.401 181 R N 4.174 124.637 120.500 -0.061 0.000 2.490 181 R HA 0.383 4.724 4.340 0.001 0.000 0.278 181 R C -0.247 175.938 176.300 -0.193 0.000 1.069 181 R CA -0.647 55.265 56.100 -0.313 0.000 1.080 181 R CB 0.582 30.634 30.300 -0.412 0.000 1.030 181 R HN 0.375 nan 8.270 nan 0.000 0.491 182 L N 1.522 122.611 121.223 -0.223 0.000 2.454 182 L HA 0.293 4.634 4.340 0.001 0.000 0.256 182 L C 0.334 177.127 176.870 -0.128 0.000 1.136 182 L CA -0.936 53.833 54.840 -0.117 0.000 0.804 182 L CB 0.950 42.960 42.059 -0.082 0.000 1.181 182 L HN 0.576 nan 8.230 nan 0.000 0.469 183 Q N 1.353 121.109 119.800 -0.074 0.000 2.274 183 Q HA 0.593 4.933 4.340 0.001 0.000 0.260 183 Q C -0.929 174.933 176.000 -0.229 0.000 0.974 183 Q CA -0.378 55.324 55.803 -0.168 0.000 0.876 183 Q CB 2.880 31.618 28.738 0.000 0.000 1.297 183 Q HN 0.474 nan 8.270 nan 0.000 0.446 184 M N 2.773 122.078 119.600 -0.491 0.000 2.393 184 M HA 0.601 5.082 4.480 0.001 0.000 0.316 184 M C -1.906 174.009 176.300 -0.642 0.000 1.087 184 M CA -0.493 54.599 55.300 -0.347 0.000 0.937 184 M CB 1.076 33.554 32.600 -0.203 0.000 1.668 184 M HN 0.630 nan 8.290 nan 0.000 0.438 185 F N 0.684 120.626 119.950 -0.013 0.000 2.626 185 F HA 0.442 4.970 4.527 0.001 0.000 0.311 185 F C -0.288 175.506 175.800 -0.009 0.000 1.088 185 F CA -0.978 57.016 58.000 -0.009 0.000 0.949 185 F CB 1.247 40.242 39.000 -0.009 0.000 1.322 185 F HN 0.416 nan 8.300 nan 0.000 0.461 186 D N 0.979 121.490 120.400 0.184 0.000 2.382 186 D HA 0.051 4.692 4.640 0.001 0.000 0.245 186 D C -0.665 175.688 176.300 0.089 0.000 1.120 186 D CA 0.179 54.237 54.000 0.097 0.000 0.890 186 D CB 0.892 41.733 40.800 0.068 0.000 1.201 186 D HN 0.396 nan 8.370 nan 0.000 0.433 187 D N 1.654 122.085 120.400 0.051 0.000 2.264 187 D HA 0.130 4.770 4.640 0.001 0.000 0.250 187 D C -1.712 174.599 176.300 0.019 0.000 1.113 187 D CA -1.808 52.212 54.000 0.032 0.000 0.871 187 D CB 1.736 42.548 40.800 0.021 0.000 1.167 187 D HN -0.025 nan 8.370 nan 0.000 0.447 188 P HA -0.049 nan 4.420 nan 0.000 0.215 188 P C 1.297 178.598 177.300 0.002 0.000 1.157 188 P CA 0.959 64.061 63.100 0.003 0.000 0.863 188 P CB 0.405 32.102 31.700 -0.006 0.000 0.787 189 R N -0.266 120.234 120.500 0.000 0.000 2.177 189 R HA -0.104 4.237 4.340 0.001 0.000 0.221 189 R C 1.080 177.380 176.300 -0.000 0.000 1.110 189 R CA 1.309 57.409 56.100 -0.000 0.000 0.875 189 R CB -1.616 28.683 30.300 -0.000 0.000 0.810 189 R HN 0.248 nan 8.270 nan 0.000 0.437 190 N N 0.422 119.121 118.700 -0.001 0.000 2.240 190 N HA -0.063 4.678 4.740 0.001 0.000 0.250 190 N C 0.793 176.300 175.510 -0.005 0.000 1.316 190 N CA 0.476 53.523 53.050 -0.005 0.000 0.894 190 N CB 0.251 38.733 38.487 -0.009 0.000 1.101 190 N HN 0.186 nan 8.380 nan 0.000 0.491 191 K N -0.712 119.681 120.400 -0.012 0.000 2.502 191 K HA 0.184 4.505 4.320 0.001 0.000 0.211 191 K C 1.123 177.709 176.600 -0.024 0.000 1.259 191 K CA -0.108 56.171 56.287 -0.012 0.000 0.983 191 K CB 0.463 32.957 32.500 -0.011 0.000 1.054 191 K HN 0.526 nan 8.250 nan 0.000 0.572 192 R N -0.631 119.845 120.500 -0.040 0.000 2.257 192 R HA 0.278 4.619 4.340 0.001 0.000 0.195 192 R C 1.061 177.325 176.300 -0.061 0.000 0.921 192 R CA 0.138 56.194 56.100 -0.073 0.000 1.069 192 R CB -0.247 29.984 30.300 -0.115 0.000 1.115 192 R HN 0.021 nan 8.270 nan 0.000 0.571 193 G N 1.616 110.393 108.800 -0.039 0.000 2.699 193 G HA2 0.363 4.324 3.960 0.001 0.000 0.246 193 G HA3 0.363 4.324 3.960 0.001 0.000 0.246 193 G C -0.185 174.712 174.900 -0.006 0.000 1.219 193 G CA 0.201 45.286 45.100 -0.025 0.000 0.866 193 G HN 0.251 nan 8.290 nan 0.000 0.572 194 V N -1.767 118.150 119.914 0.005 0.000 3.147 194 V HA 0.743 4.864 4.120 0.001 0.000 0.306 194 V C -0.530 175.588 176.094 0.040 0.000 1.209 194 V CA -1.285 61.032 62.300 0.028 0.000 1.023 194 V CB 1.821 33.654 31.823 0.017 0.000 1.059 194 V HN 0.660 nan 8.190 nan 0.000 0.435 195 I N 3.019 123.636 120.570 0.080 0.000 2.441 195 I HA 0.527 4.698 4.170 0.001 0.000 0.295 195 I C -0.682 175.503 176.117 0.113 0.000 0.994 195 I CA -0.651 60.699 61.300 0.083 0.000 1.144 195 I CB 2.020 40.070 38.000 0.083 0.000 1.314 195 I HN 0.536 nan 8.210 nan 0.000 0.445 196 I N 6.022 126.635 120.570 0.072 0.000 2.330 196 I HA 0.235 4.406 4.170 0.001 0.000 0.286 196 I C 0.200 176.361 176.117 0.074 0.000 1.025 196 I CA -0.633 60.704 61.300 0.062 0.000 1.197 196 I CB 0.961 38.972 38.000 0.020 0.000 1.358 196 I HN 0.512 nan 8.210 nan 0.000 0.467 197 K N 5.441 125.918 120.400 0.129 0.000 2.383 197 K HA 0.308 4.629 4.320 0.001 0.000 0.286 197 K C 1.076 177.712 176.600 0.059 0.000 1.051 197 K CA 0.881 57.234 56.287 0.110 0.000 0.974 197 K CB 0.415 33.031 32.500 0.193 0.000 0.968 197 K HN 0.897 nan 8.250 nan 0.000 0.475 198 G N 3.199 112.020 108.800 0.036 0.000 2.194 198 G HA2 -0.250 3.711 3.960 0.001 0.000 0.236 198 G HA3 -0.250 3.711 3.960 0.001 0.000 0.236 198 G C -0.281 174.626 174.900 0.011 0.000 0.987 198 G CA 0.038 45.151 45.100 0.021 0.000 0.635 198 G HN 0.579 nan 8.290 nan 0.000 0.520 199 L N 2.527 123.756 121.223 0.009 0.000 2.433 199 L HA 0.496 4.836 4.340 0.001 0.000 0.275 199 L C 0.520 177.385 176.870 -0.009 0.000 1.128 199 L CA -0.431 54.409 54.840 -0.001 0.000 0.875 199 L CB 0.337 42.393 42.059 -0.005 0.000 1.171 199 L HN 0.204 nan 8.230 nan 0.000 0.463 200 E N 4.615 124.807 120.200 -0.013 0.000 2.354 200 E HA 0.152 4.503 4.350 0.001 0.000 0.269 200 E C -0.695 175.882 176.600 -0.038 0.000 1.036 200 E CA -0.015 56.373 56.400 -0.020 0.000 0.876 200 E CB 0.768 30.459 29.700 -0.016 0.000 1.009 200 E HN 0.584 nan 8.360 nan 0.000 0.416 201 E N 2.519 122.699 120.200 -0.034 0.000 2.155 201 E HA 0.301 4.651 4.350 0.001 0.000 0.264 201 E C -0.443 176.133 176.600 -0.039 0.000 0.886 201 E CA -0.655 55.718 56.400 -0.046 0.000 0.752 201 E CB 1.342 31.025 29.700 -0.029 0.000 1.133 201 E HN 0.223 nan 8.360 nan 0.000 0.414 202 I N 2.834 123.374 120.570 -0.051 0.000 2.315 202 I HA 0.133 4.304 4.170 0.001 0.000 0.291 202 I C 0.521 176.612 176.117 -0.043 0.000 1.006 202 I CA -0.468 60.812 61.300 -0.034 0.000 1.265 202 I CB 0.858 38.842 38.000 -0.025 0.000 1.387 202 I HN 0.385 nan 8.210 nan 0.000 0.475 203 T N 6.187 120.695 114.554 -0.075 0.000 2.814 203 T HA 0.266 4.617 4.350 0.001 0.000 0.297 203 T C 0.387 174.947 174.700 -0.234 0.000 0.956 203 T CA -0.217 61.774 62.100 -0.182 0.000 1.123 203 T CB 0.829 69.505 68.868 -0.321 0.000 0.902 203 T HN 0.272 nan 8.240 nan 0.000 0.528 204 V N 5.316 125.169 119.914 -0.102 0.000 2.304 204 V HA 0.162 4.282 4.120 0.001 0.000 0.269 204 V C 0.659 176.810 176.094 0.094 0.000 1.036 204 V CA -0.480 61.859 62.300 0.065 0.000 0.840 204 V CB 0.354 32.338 31.823 0.269 0.000 1.036 204 V HN 0.934 nan 8.190 nan 0.000 0.466 205 H N 3.047 122.199 119.070 0.137 0.000 2.428 205 H HA 0.037 4.593 4.556 0.001 0.000 0.296 205 H C 0.860 176.189 175.328 0.003 0.000 1.062 205 H CA 1.345 57.440 56.048 0.080 0.000 1.350 205 H CB 0.146 29.912 29.762 0.006 0.000 1.403 205 H HN 0.830 nan 8.280 nan 0.000 0.533 206 N N -1.637 116.984 118.700 -0.132 0.000 3.046 206 N HA 0.033 4.774 4.740 0.001 0.000 0.243 206 N C 0.050 175.006 175.510 -0.922 0.000 1.452 206 N CA -0.843 51.749 53.050 -0.764 0.000 0.882 206 N CB 1.062 39.357 38.487 -0.320 0.000 1.425 206 N HN 0.033 nan 8.380 nan 0.000 0.517 207 K N -1.261 118.488 120.400 -1.085 0.000 2.360 207 K HA -0.127 4.194 4.320 0.001 0.000 0.201 207 K C -0.246 176.316 176.600 -0.064 0.000 1.046 207 K CA 1.442 57.486 56.287 -0.405 0.000 0.940 207 K CB -0.247 32.131 32.500 -0.204 0.000 0.748 207 K HN 0.468 nan 8.250 nan 0.000 0.465 208 D N 1.423 121.768 120.400 -0.091 0.000 2.355 208 D HA -0.037 4.603 4.640 0.001 0.000 0.218 208 D C 1.025 177.340 176.300 0.025 0.000 1.004 208 D CA 0.663 54.684 54.000 0.034 0.000 0.880 208 D CB 0.314 41.118 40.800 0.006 0.000 0.911 208 D HN 0.500 nan 8.370 nan 0.000 0.528 209 E N -0.023 120.170 120.200 -0.011 0.000 2.415 209 E HA 0.008 4.359 4.350 0.001 0.000 0.197 209 E C 2.126 178.710 176.600 -0.027 0.000 1.007 209 E CA -0.058 56.347 56.400 0.010 0.000 0.890 209 E CB 0.752 30.493 29.700 0.068 0.000 0.891 209 E HN 0.012 nan 8.360 nan 0.000 0.496 210 V N 1.293 121.178 119.914 -0.049 0.000 2.219 210 V HA -0.330 3.791 4.120 0.001 0.000 0.248 210 V C 2.118 178.014 176.094 -0.331 0.000 1.053 210 V CA 2.138 64.362 62.300 -0.128 0.000 1.009 210 V CB -0.651 31.108 31.823 -0.107 0.000 0.636 210 V HN 0.296 nan 8.190 nan 0.000 0.445 211 Y N 0.514 120.323 120.300 -0.819 0.000 2.114 211 Y HA -0.339 4.212 4.550 0.001 0.000 0.282 211 Y C 2.802 178.457 175.900 -0.408 0.000 1.165 211 Y CA 2.411 59.979 58.100 -0.888 0.000 1.148 211 Y CB -0.425 37.213 38.460 -1.369 0.000 0.972 211 Y HN 0.314 nan 8.280 nan 0.000 0.504 212 Q N -0.169 119.478 119.800 -0.255 0.000 2.170 212 Q HA -0.175 4.165 4.340 0.001 0.000 0.203 212 Q C 2.172 178.056 176.000 -0.194 0.000 0.976 212 Q CA 1.944 57.627 55.803 -0.200 0.000 0.858 212 Q CB -0.250 28.446 28.738 -0.070 0.000 0.907 212 Q HN 0.641 nan 8.270 nan 0.000 0.433 213 I N 0.207 120.686 120.570 -0.151 0.000 2.252 213 I HA -0.293 3.877 4.170 0.001 0.000 0.245 213 I C 2.052 178.111 176.117 -0.097 0.000 1.102 213 I CA 0.893 62.145 61.300 -0.081 0.000 1.385 213 I CB -0.189 37.804 38.000 -0.011 0.000 1.064 213 I HN 0.276 nan 8.210 nan 0.000 0.414 214 L N 0.178 121.294 121.223 -0.178 0.000 2.093 214 L HA -0.199 4.142 4.340 0.001 0.000 0.208 214 L C 2.499 179.221 176.870 -0.247 0.000 1.085 214 L CA 1.300 56.033 54.840 -0.179 0.000 0.755 214 L CB -0.593 41.299 42.059 -0.278 0.000 0.904 214 L HN 0.277 nan 8.230 nan 0.000 0.435 215 E N 0.134 120.092 120.200 -0.404 0.000 2.051 215 E HA -0.229 4.121 4.350 0.001 0.000 0.192 215 E C 2.184 178.675 176.600 -0.181 0.000 0.991 215 E CA 0.995 57.178 56.400 -0.362 0.000 0.799 215 E CB 0.158 29.592 29.700 -0.443 0.000 0.748 215 E HN 0.168 nan 8.360 nan 0.000 0.449 216 K N -0.124 120.193 120.400 -0.138 0.000 2.209 216 K HA -0.086 4.235 4.320 0.001 0.000 0.204 216 K C 1.959 178.525 176.600 -0.056 0.000 1.048 216 K CA 0.999 57.238 56.287 -0.080 0.000 0.940 216 K CB -0.464 32.001 32.500 -0.059 0.000 0.729 216 K HN 0.221 nan 8.250 nan 0.000 0.451 217 G N 0.683 109.455 108.800 -0.047 0.000 2.404 217 G HA2 -0.234 3.727 3.960 0.001 0.000 0.215 217 G HA3 -0.234 3.727 3.960 0.001 0.000 0.215 217 G C 1.662 176.554 174.900 -0.014 0.000 1.174 217 G CA 1.103 46.202 45.100 -0.003 0.000 0.780 217 G HN 0.375 nan 8.290 nan 0.000 0.537 218 A N 1.265 124.060 122.820 -0.042 0.000 1.877 218 A HA 0.223 4.543 4.320 0.001 0.000 0.216 218 A C 2.840 180.399 177.584 -0.041 0.000 1.186 218 A CA 2.397 54.412 52.037 -0.037 0.000 0.620 218 A CB -0.902 18.063 19.000 -0.058 0.000 0.822 218 A HN 0.836 nan 8.150 nan 0.000 0.443 219 A N -0.088 122.700 122.820 -0.054 0.000 1.883 219 A HA -0.215 4.106 4.320 0.001 0.000 0.217 219 A C 2.099 179.645 177.584 -0.062 0.000 1.186 219 A CA 1.991 53.996 52.037 -0.054 0.000 0.624 219 A CB -0.494 18.474 19.000 -0.053 0.000 0.822 219 A HN 0.564 nan 8.150 nan 0.000 0.444 220 K N -0.798 119.566 120.400 -0.060 0.000 2.147 220 K HA -0.090 4.230 4.320 0.001 0.000 0.205 220 K C 2.210 178.735 176.600 -0.124 0.000 1.049 220 K CA 1.303 57.543 56.287 -0.079 0.000 0.936 220 K CB -0.149 32.319 32.500 -0.053 0.000 0.722 220 K HN 0.389 nan 8.250 nan 0.000 0.446 221 R N 0.058 120.503 120.500 -0.091 0.000 2.148 221 R HA -0.051 4.289 4.340 0.001 0.000 0.227 221 R C 2.115 178.317 176.300 -0.163 0.000 1.103 221 R CA 1.331 57.361 56.100 -0.118 0.000 0.983 221 R CB -0.181 30.127 30.300 0.014 0.000 0.874 221 R HN 0.156 nan 8.270 nan 0.000 0.451 222 T N -0.114 114.374 114.554 -0.111 0.000 2.746 222 T HA -0.165 4.185 4.350 0.001 0.000 0.267 222 T C 2.004 176.616 174.700 -0.148 0.000 1.039 222 T CA 1.959 63.999 62.100 -0.101 0.000 1.142 222 T CB -0.331 68.498 68.868 -0.066 0.000 0.866 222 T HN 0.511 nan 8.240 nan 0.000 0.444 223 T N 0.807 115.262 114.554 -0.165 0.000 2.867 223 T HA 0.094 4.444 4.350 0.001 0.000 0.268 223 T C 2.237 176.763 174.700 -0.289 0.000 1.057 223 T CA 1.093 63.084 62.100 -0.181 0.000 1.136 223 T CB -0.491 68.288 68.868 -0.149 0.000 0.874 223 T HN 0.306 nan 8.240 nan 0.000 0.466 224 A N 1.879 124.437 122.820 -0.436 0.000 1.902 224 A HA 0.341 4.662 4.320 0.001 0.000 0.217 224 A C 2.858 180.014 177.584 -0.713 0.000 1.181 224 A CA 1.876 53.437 52.037 -0.794 0.000 0.623 224 A CB -1.445 16.739 19.000 -1.360 0.000 0.818 224 A HN 0.801 nan 8.150 nan 0.000 0.443 225 A N -1.048 121.502 122.820 -0.450 0.000 1.933 225 A HA -0.090 4.230 4.320 0.001 0.000 0.218 225 A C 2.285 179.769 177.584 -0.166 0.000 1.175 225 A CA 2.294 54.209 52.037 -0.202 0.000 0.628 225 A CB -1.208 17.744 19.000 -0.081 0.000 0.814 225 A HN 0.432 nan 8.150 nan 0.000 0.444 226 T N 0.291 114.741 114.554 -0.174 0.000 2.746 226 T HA -0.052 4.298 4.350 0.001 0.000 0.267 226 T C 1.766 176.385 174.700 -0.135 0.000 1.039 226 T CA 1.485 63.510 62.100 -0.125 0.000 1.142 226 T CB -0.298 68.504 68.868 -0.110 0.000 0.866 226 T HN 0.381 nan 8.240 nan 0.000 0.444 227 L N -0.608 120.497 121.223 -0.197 0.000 2.179 227 L HA 0.218 4.558 4.340 0.001 0.000 0.208 227 L C 0.809 177.559 176.870 -0.200 0.000 1.096 227 L CA 0.715 55.443 54.840 -0.187 0.000 0.779 227 L CB -0.135 41.791 42.059 -0.222 0.000 0.922 227 L HN 0.234 nan 8.230 nan 0.000 0.443 228 M N -0.196 119.224 119.600 -0.298 0.000 2.311 228 M HA 0.240 4.720 4.480 0.001 0.000 0.325 228 M C -0.571 175.641 176.300 -0.147 0.000 1.061 228 M CA -0.232 54.866 55.300 -0.336 0.000 0.957 228 M CB 1.785 33.858 32.600 -0.878 0.000 1.646 228 M HN 0.028 nan 8.290 nan 0.000 0.434 229 N N 2.018 120.738 118.700 0.033 0.000 2.411 229 N HA 0.231 4.971 4.740 0.001 0.000 0.261 229 N C 0.425 176.048 175.510 0.187 0.000 1.248 229 N CA 0.111 53.227 53.050 0.110 0.000 0.885 229 N CB 0.448 39.013 38.487 0.131 0.000 1.062 229 N HN 0.951 nan 8.380 nan 0.000 0.471 230 A N 1.509 124.397 122.820 0.114 0.000 2.640 230 A HA -0.281 4.040 4.320 0.001 0.000 0.300 230 A C 0.896 178.578 177.584 0.163 0.000 1.499 230 A CA 0.809 52.910 52.037 0.107 0.000 0.759 230 A CB -2.304 16.742 19.000 0.077 0.000 1.048 230 A HN 0.912 nan 8.150 nan 0.000 0.450 231 Y N 1.388 121.689 120.300 0.002 0.000 2.128 231 Y HA -0.267 4.283 4.550 0.001 0.000 0.284 231 Y C 2.596 178.503 175.900 0.012 0.000 1.154 231 Y CA 3.127 61.199 58.100 -0.046 0.000 1.149 231 Y CB -0.273 38.027 38.460 -0.267 0.000 0.976 231 Y HN 0.932 nan 8.280 nan 0.000 0.505 232 S N -1.736 114.003 115.700 0.065 0.000 2.447 232 S HA -0.144 4.326 4.470 0.001 0.000 0.233 232 S C 1.922 176.469 174.600 -0.088 0.000 1.006 232 S CA 1.326 59.517 58.200 -0.016 0.000 0.957 232 S CB -0.524 62.705 63.200 0.050 0.000 0.773 232 S HN 0.394 nan 8.310 nan 0.000 0.507 233 S N 1.455 117.114 115.700 -0.069 0.000 2.456 233 S HA 0.228 4.699 4.470 0.001 0.000 0.224 233 S C 1.848 176.356 174.600 -0.152 0.000 1.035 233 S CA 0.114 58.258 58.200 -0.093 0.000 0.940 233 S CB -0.030 63.138 63.200 -0.055 0.000 0.799 233 S HN 0.555 nan 8.310 nan 0.000 0.508 234 R N 1.527 121.944 120.500 -0.138 0.000 2.290 234 R HA 0.203 4.544 4.340 0.001 0.000 0.197 234 R C 0.667 176.769 176.300 -0.330 0.000 0.913 234 R CA 0.130 56.105 56.100 -0.208 0.000 1.040 234 R CB 0.227 30.441 30.300 -0.144 0.000 0.992 234 R HN 0.325 nan 8.270 nan 0.000 0.500 235 S N 0.415 115.911 115.700 -0.339 0.000 2.617 235 S HA 0.231 4.702 4.470 0.001 0.000 0.269 235 S C -0.253 174.112 174.600 -0.391 0.000 1.292 235 S CA -0.649 57.327 58.200 -0.374 0.000 1.010 235 S CB 1.027 63.756 63.200 -0.786 0.000 0.944 235 S HN 0.127 nan 8.310 nan 0.000 0.536 236 H N 0.674 119.718 119.070 -0.043 0.000 2.524 236 H HA 0.602 5.158 4.556 0.001 0.000 0.353 236 H C -0.427 174.928 175.328 0.046 0.000 1.136 236 H CA -0.540 55.517 56.048 0.016 0.000 1.193 236 H CB 1.902 31.698 29.762 0.057 0.000 1.558 236 H HN 0.852 nan 8.280 nan 0.000 0.515 237 S N 1.353 117.157 115.700 0.172 0.000 2.526 237 S HA 0.536 5.007 4.470 0.001 0.000 0.293 237 S C -0.629 174.056 174.600 0.143 0.000 1.092 237 S CA -0.816 57.476 58.200 0.153 0.000 0.980 237 S CB 1.879 65.160 63.200 0.136 0.000 1.048 237 S HN 0.263 nan 8.310 nan 0.000 0.483 238 V N 3.561 123.550 119.914 0.125 0.000 2.325 238 V HA 0.426 4.547 4.120 0.001 0.000 0.280 238 V C -1.184 174.968 176.094 0.097 0.000 1.016 238 V CA -0.533 61.819 62.300 0.087 0.000 0.818 238 V CB 0.562 32.410 31.823 0.042 0.000 1.019 238 V HN 0.902 nan 8.190 nan 0.000 0.434 239 F N 4.185 124.135 119.950 0.001 0.000 2.390 239 F HA 0.576 5.103 4.527 0.000 0.000 0.361 239 F C 0.628 176.421 175.800 -0.012 0.000 1.124 239 F CA 0.141 58.141 58.000 0.001 0.000 1.149 239 F CB 1.027 40.027 39.000 0.001 0.000 1.160 239 F HN 0.419 nan 8.300 nan 0.000 0.501 240 S N 4.964 120.546 115.700 -0.197 0.000 2.475 240 S HA 0.639 5.109 4.470 0.001 0.000 0.298 240 S C -0.962 173.585 174.600 -0.089 0.000 1.119 240 S CA -0.736 57.417 58.200 -0.078 0.000 1.085 240 S CB 1.834 64.978 63.200 -0.092 0.000 1.028 240 S HN 0.566 nan 8.310 nan 0.000 0.489 241 V N 3.662 123.601 119.914 0.042 0.000 2.483 241 V HA 0.652 4.773 4.120 0.001 0.000 0.297 241 V C -0.806 175.296 176.094 0.014 0.000 1.027 241 V CA -0.077 62.258 62.300 0.059 0.000 0.855 241 V CB 1.719 33.634 31.823 0.152 0.000 0.995 241 V HN 0.871 nan 8.190 nan 0.000 0.424 242 T N 8.454 123.008 114.554 0.001 0.000 2.779 242 T HA 0.621 4.972 4.350 0.001 0.000 0.280 242 T C -0.347 174.348 174.700 -0.007 0.000 0.987 242 T CA -0.101 61.983 62.100 -0.025 0.000 0.966 242 T CB 0.985 69.844 68.868 -0.016 0.000 0.933 242 T HN 0.582 nan 8.240 nan 0.000 0.442 243 I N 3.758 124.292 120.570 -0.059 0.000 2.382 243 I HA 0.273 4.444 4.170 0.001 0.000 0.285 243 I C 0.079 176.159 176.117 -0.062 0.000 1.007 243 I CA -0.821 60.470 61.300 -0.014 0.000 1.142 243 I CB 0.876 38.848 38.000 -0.048 0.000 1.289 243 I HN 0.494 nan 8.210 nan 0.000 0.453 244 H N 7.591 126.695 119.070 0.055 0.000 2.604 244 H HA 0.515 5.071 4.556 0.001 0.000 0.306 244 H C -0.536 174.845 175.328 0.088 0.000 1.075 244 H CA -0.004 56.072 56.048 0.047 0.000 1.357 244 H CB 1.506 31.288 29.762 0.033 0.000 1.426 244 H HN 0.441 nan 8.280 nan 0.000 0.470 245 M N 2.713 122.391 119.600 0.131 0.000 2.535 245 M HA 0.360 4.841 4.480 0.001 0.000 0.314 245 M C -0.348 176.009 176.300 0.095 0.000 1.153 245 M CA -0.559 54.815 55.300 0.123 0.000 0.924 245 M CB 2.845 35.471 32.600 0.042 0.000 1.710 245 M HN 0.289 nan 8.290 nan 0.000 0.451 246 K N 2.193 122.653 120.400 0.100 0.000 2.581 246 K HA 0.422 4.743 4.320 0.001 0.000 0.249 246 K C -1.628 175.009 176.600 0.061 0.000 0.966 246 K CA -0.307 56.021 56.287 0.069 0.000 0.811 246 K CB 1.978 34.518 32.500 0.066 0.000 1.223 246 K HN 0.731 nan 8.250 nan 0.000 0.438 247 E N 1.117 121.340 120.200 0.038 0.000 2.221 247 E HA 0.368 4.718 4.350 0.001 0.000 0.268 247 E C -1.081 175.535 176.600 0.025 0.000 0.933 247 E CA -0.889 55.530 56.400 0.032 0.000 0.809 247 E CB 2.249 31.959 29.700 0.017 0.000 1.190 247 E HN 0.319 nan 8.360 nan 0.000 0.406 248 T N 1.644 116.213 114.554 0.025 0.000 2.847 248 T HA 0.229 4.580 4.350 0.001 0.000 0.291 248 T C -0.079 174.631 174.700 0.016 0.000 0.998 248 T CA -0.808 61.304 62.100 0.020 0.000 0.967 248 T CB 1.020 69.901 68.868 0.022 0.000 0.954 248 T HN 0.617 nan 8.240 nan 0.000 0.441 249 T N 0.968 115.529 114.554 0.012 0.000 2.748 249 T HA 0.257 4.608 4.350 0.001 0.000 0.304 249 T C 1.575 176.281 174.700 0.010 0.000 1.041 249 T CA -0.664 61.442 62.100 0.009 0.000 1.033 249 T CB 0.378 69.250 68.868 0.007 0.000 0.995 249 T HN 0.533 nan 8.240 nan 0.000 0.536 250 I N -0.105 120.470 120.570 0.009 0.000 2.567 250 I HA -0.123 4.048 4.170 0.001 0.000 0.257 250 I C 1.005 177.126 176.117 0.008 0.000 1.184 250 I CA 1.506 62.811 61.300 0.009 0.000 1.451 250 I CB -0.110 37.895 38.000 0.008 0.000 1.089 250 I HN 0.591 nan 8.210 nan 0.000 0.441 251 D N 0.610 121.014 120.400 0.007 0.000 2.328 251 D HA 0.159 4.800 4.640 0.001 0.000 0.221 251 D C 1.511 177.815 176.300 0.007 0.000 1.072 251 D CA 0.942 54.945 54.000 0.006 0.000 0.850 251 D CB 0.514 41.317 40.800 0.005 0.000 0.922 251 D HN 0.524 nan 8.370 nan 0.000 0.516 252 G N 1.488 110.293 108.800 0.008 0.000 2.176 252 G HA2 -0.300 3.660 3.960 0.001 0.000 0.253 252 G HA3 -0.300 3.660 3.960 0.001 0.000 0.253 252 G C 0.312 175.217 174.900 0.008 0.000 0.979 252 G CA 0.170 45.275 45.100 0.009 0.000 0.641 252 G HN 0.429 nan 8.290 nan 0.000 0.530 253 E N 1.047 121.251 120.200 0.007 0.000 2.384 253 E HA 0.364 4.714 4.350 0.001 0.000 0.266 253 E C -0.013 176.592 176.600 0.009 0.000 1.012 253 E CA -0.126 56.278 56.400 0.007 0.000 0.901 253 E CB 0.276 29.979 29.700 0.005 0.000 0.967 253 E HN 0.505 nan 8.360 nan 0.000 0.435 254 E N 3.823 124.028 120.200 0.009 0.000 2.197 254 E HA 0.298 4.649 4.350 0.001 0.000 0.281 254 E C -0.778 175.827 176.600 0.010 0.000 0.995 254 E CA -0.471 55.936 56.400 0.012 0.000 0.808 254 E CB 1.236 30.944 29.700 0.014 0.000 1.093 254 E HN 0.415 nan 8.360 nan 0.000 0.394 255 L N 3.238 124.467 121.223 0.010 0.000 2.319 255 L HA 0.448 4.788 4.340 0.001 0.000 0.281 255 L C -0.686 176.189 176.870 0.008 0.000 1.005 255 L CA -1.013 53.829 54.840 0.004 0.000 0.828 255 L CB 1.392 43.449 42.059 -0.003 0.000 1.227 255 L HN 0.230 nan 8.230 nan 0.000 0.415 256 V N 3.663 123.581 119.914 0.007 0.000 2.427 256 V HA 0.430 4.551 4.120 0.001 0.000 0.286 256 V C 0.024 176.114 176.094 -0.006 0.000 1.034 256 V CA -0.590 61.721 62.300 0.017 0.000 0.893 256 V CB 1.839 33.681 31.823 0.032 0.000 0.982 256 V HN 0.668 nan 8.190 nan 0.000 0.452 257 K N 4.649 125.044 120.400 -0.009 0.000 2.375 257 K HA 0.726 5.047 4.320 0.001 0.000 0.249 257 K C -1.429 175.129 176.600 -0.070 0.000 0.942 257 K CA -0.716 55.539 56.287 -0.054 0.000 0.806 257 K CB 2.646 35.103 32.500 -0.073 0.000 1.227 257 K HN 0.509 nan 8.250 nan 0.000 0.430 258 I N 1.692 122.191 120.570 -0.119 0.000 2.497 258 I HA 0.309 4.480 4.170 0.001 0.000 0.284 258 I C -0.179 175.842 176.117 -0.160 0.000 1.060 258 I CA -0.686 60.495 61.300 -0.198 0.000 1.071 258 I CB 2.098 39.951 38.000 -0.246 0.000 1.216 258 I HN 0.657 nan 8.210 nan 0.000 0.442 259 G N 4.945 113.656 108.800 -0.147 0.000 2.452 259 G HA2 0.642 4.602 3.960 0.001 0.000 0.324 259 G HA3 0.642 4.602 3.960 0.001 0.000 0.324 259 G C -1.351 173.501 174.900 -0.081 0.000 1.214 259 G CA -0.509 44.536 45.100 -0.091 0.000 0.947 259 G HN 0.507 nan 8.290 nan 0.000 0.478 260 K N 0.995 121.368 120.400 -0.045 0.000 2.427 260 K HA 0.629 4.949 4.320 0.001 0.000 0.252 260 K C -1.881 174.711 176.600 -0.013 0.000 0.931 260 K CA -0.832 55.434 56.287 -0.035 0.000 0.793 260 K CB 2.185 34.661 32.500 -0.041 0.000 1.211 260 K HN 0.339 nan 8.250 nan 0.000 0.426 261 L N 3.462 124.683 121.223 -0.002 0.000 2.376 261 L HA 0.480 4.820 4.340 0.001 0.000 0.275 261 L C -1.743 175.136 176.870 0.014 0.000 0.987 261 L CA -0.163 54.680 54.840 0.006 0.000 0.828 261 L CB 1.650 43.724 42.059 0.024 0.000 1.249 261 L HN 0.670 nan 8.230 nan 0.000 0.409 262 N N 5.417 124.101 118.700 -0.026 0.000 2.424 262 N HA 0.605 5.346 4.740 0.001 0.000 0.271 262 N C -1.338 174.134 175.510 -0.064 0.000 0.985 262 N CA -0.450 52.575 53.050 -0.042 0.000 0.921 262 N CB 1.515 39.938 38.487 -0.107 0.000 1.149 262 N HN 0.496 nan 8.380 nan 0.000 0.492 263 L N 2.855 124.089 121.223 0.019 0.000 2.283 263 L HA 0.446 4.787 4.340 0.001 0.000 0.281 263 L C -0.786 176.087 176.870 0.005 0.000 1.033 263 L CA -0.906 53.936 54.840 0.004 0.000 0.848 263 L CB 0.905 42.993 42.059 0.049 0.000 1.226 263 L HN 0.237 nan 8.230 nan 0.000 0.429 264 V N 1.684 121.544 119.914 -0.089 0.000 2.350 264 V HA 0.211 4.332 4.120 0.001 0.000 0.276 264 V C -0.169 175.983 176.094 0.097 0.000 1.028 264 V CA -0.417 61.867 62.300 -0.028 0.000 0.860 264 V CB 1.583 33.279 31.823 -0.212 0.000 0.990 264 V HN 0.564 nan 8.190 nan 0.000 0.453 265 D N 5.553 126.025 120.400 0.120 0.000 2.473 265 D HA 0.366 5.006 4.640 0.001 0.000 0.226 265 D C -0.063 176.320 176.300 0.139 0.000 1.089 265 D CA -0.233 53.834 54.000 0.111 0.000 0.883 265 D CB 0.852 41.694 40.800 0.069 0.000 1.029 265 D HN 0.375 nan 8.370 nan 0.000 0.517 266 L N 1.697 123.031 121.223 0.185 0.000 2.472 266 L HA 0.373 4.713 4.340 0.001 0.000 0.260 266 L C 1.242 178.091 176.870 -0.035 0.000 1.209 266 L CA -0.801 54.178 54.840 0.232 0.000 0.817 266 L CB 0.485 42.706 42.059 0.270 0.000 1.106 266 L HN 0.342 nan 8.230 nan 0.000 0.479 267 A N 0.967 123.629 122.820 -0.264 0.000 2.425 267 A HA 0.412 4.732 4.320 0.001 0.000 0.242 267 A C 0.653 178.068 177.584 -0.280 0.000 1.077 267 A CA 0.090 51.864 52.037 -0.438 0.000 0.781 267 A CB -0.075 18.470 19.000 -0.758 0.000 1.020 267 A HN 0.818 nan 8.150 nan 0.000 0.494 268 G N 0.359 109.012 108.800 -0.246 0.000 2.265 268 G HA2 0.300 4.260 3.960 0.001 0.000 0.240 268 G HA3 0.300 4.260 3.960 0.001 0.000 0.240 268 G C 1.056 175.792 174.900 -0.274 0.000 1.270 268 G CA 0.397 45.353 45.100 -0.239 0.000 0.901 268 G HN 1.501 nan 8.290 nan 0.000 0.507 269 S N 0.999 116.467 115.700 -0.385 0.000 2.522 269 S HA -0.027 4.444 4.470 0.001 0.000 0.227 269 S C 1.027 175.509 174.600 -0.197 0.000 0.986 269 S CA 0.467 58.431 58.200 -0.394 0.000 0.929 269 S CB -0.181 62.581 63.200 -0.730 0.000 0.769 269 S HN 0.803 nan 8.310 nan 0.000 0.529 270 E N 2.549 122.657 120.200 -0.153 0.000 2.437 270 E HA 0.034 4.385 4.350 0.001 0.000 0.263 270 E C -0.227 176.338 176.600 -0.059 0.000 1.030 270 E CA -0.161 56.187 56.400 -0.087 0.000 0.934 270 E CB 0.321 29.977 29.700 -0.073 0.000 0.943 270 E HN 0.398 nan 8.360 nan 0.000 0.444 289 N N 1.805 120.496 118.700 -0.015 0.000 2.699 289 N HA 0.278 5.018 4.740 0.001 0.000 0.232 289 N C 1.021 176.559 175.510 0.045 0.000 1.027 289 N CA -0.219 52.838 53.050 0.012 0.000 0.920 289 N CB 0.821 39.326 38.487 0.029 0.000 1.148 289 N HN 0.185 nan 8.380 nan 0.000 0.509 290 Q N 1.238 121.055 119.800 0.029 0.000 2.112 290 Q HA -0.123 4.217 4.340 0.001 0.000 0.206 290 Q C 1.253 177.272 176.000 0.031 0.000 0.987 290 Q CA 1.871 57.690 55.803 0.027 0.000 0.858 290 Q CB -0.154 28.593 28.738 0.015 0.000 0.905 290 Q HN 0.556 nan 8.270 nan 0.000 0.420 291 S N -0.282 115.437 115.700 0.031 0.000 2.368 291 S HA -0.103 4.367 4.470 0.001 0.000 0.225 291 S C 1.618 176.199 174.600 -0.032 0.000 1.030 291 S CA 1.062 59.231 58.200 -0.052 0.000 0.999 291 S CB -0.386 62.679 63.200 -0.226 0.000 0.844 291 S HN 0.406 nan 8.310 nan 0.000 0.459 292 L N 1.715 122.998 121.223 0.100 0.000 2.027 292 L HA 0.070 4.411 4.340 0.001 0.000 0.206 292 L C 1.968 178.907 176.870 0.115 0.000 1.074 292 L CA 1.522 56.457 54.840 0.159 0.000 0.745 292 L CB -0.627 41.551 42.059 0.199 0.000 0.898 292 L HN 0.272 nan 8.230 nan 0.000 0.433 293 L N -1.197 120.077 121.223 0.085 0.000 2.042 293 L HA -0.242 4.099 4.340 0.001 0.000 0.210 293 L C 2.311 179.219 176.870 0.063 0.000 1.076 293 L CA 1.886 56.770 54.840 0.073 0.000 0.749 293 L CB -0.944 41.143 42.059 0.047 0.000 0.893 293 L HN 0.288 nan 8.230 nan 0.000 0.432 294 T N -0.002 114.579 114.554 0.045 0.000 2.821 294 T HA -0.167 4.183 4.350 0.001 0.000 0.267 294 T C 1.794 176.513 174.700 0.031 0.000 1.046 294 T CA 1.098 63.217 62.100 0.030 0.000 1.139 294 T CB -0.225 68.657 68.868 0.024 0.000 0.871 294 T HN 0.131 nan 8.240 nan 0.000 0.454 295 L N 1.796 123.049 121.223 0.050 0.000 2.012 295 L HA 0.026 4.367 4.340 0.001 0.000 0.210 295 L C 2.537 179.445 176.870 0.063 0.000 1.073 295 L CA 2.178 57.051 54.840 0.055 0.000 0.748 295 L CB -1.232 40.876 42.059 0.080 0.000 0.891 295 L HN 0.277 nan 8.230 nan 0.000 0.431 296 G N -1.026 107.859 108.800 0.142 0.000 2.422 296 G HA2 -0.255 3.705 3.960 0.001 0.000 0.218 296 G HA3 -0.255 3.705 3.960 0.001 0.000 0.218 296 G C 1.751 176.648 174.900 -0.007 0.000 1.146 296 G CA 0.783 45.962 45.100 0.132 0.000 0.769 296 G HN 0.431 nan 8.290 nan 0.000 0.547 297 R N -0.460 120.042 120.500 0.002 0.000 2.148 297 R HA 0.090 4.431 4.340 0.001 0.000 0.223 297 R C 2.565 178.819 176.300 -0.076 0.000 1.088 297 R CA 0.580 56.661 56.100 -0.031 0.000 0.985 297 R CB -0.223 30.070 30.300 -0.012 0.000 0.880 297 R HN 0.292 nan 8.270 nan 0.000 0.451 298 V N 1.157 121.016 119.914 -0.092 0.000 2.323 298 V HA -0.201 3.920 4.120 0.001 0.000 0.244 298 V C 2.169 178.172 176.094 -0.152 0.000 1.041 298 V CA 1.593 63.794 62.300 -0.166 0.000 1.025 298 V CB -0.262 31.479 31.823 -0.137 0.000 0.656 298 V HN 0.250 nan 8.190 nan 0.000 0.451 299 I N -0.091 120.393 120.570 -0.144 0.000 2.163 299 I HA -0.265 3.905 4.170 0.001 0.000 0.243 299 I C 2.556 178.568 176.117 -0.175 0.000 1.085 299 I CA 1.918 63.106 61.300 -0.187 0.000 1.347 299 I CB -0.735 37.078 38.000 -0.311 0.000 1.044 299 I HN 0.313 nan 8.210 nan 0.000 0.408 300 T N 0.807 115.264 114.554 -0.162 0.000 2.684 300 T HA -0.212 4.138 4.350 0.001 0.000 0.267 300 T C 2.042 176.682 174.700 -0.099 0.000 1.036 300 T CA 1.659 63.683 62.100 -0.126 0.000 1.148 300 T CB -0.331 68.481 68.868 -0.093 0.000 0.863 300 T HN 0.508 nan 8.240 nan 0.000 0.436 301 A N 1.023 123.784 122.820 -0.099 0.000 1.902 301 A HA 0.010 4.331 4.320 0.001 0.000 0.217 301 A C 2.314 179.846 177.584 -0.087 0.000 1.181 301 A CA 1.225 53.210 52.037 -0.086 0.000 0.623 301 A CB -0.827 18.110 19.000 -0.105 0.000 0.818 301 A HN 0.485 nan 8.150 nan 0.000 0.443 302 L N -0.022 121.139 121.223 -0.104 0.000 2.046 302 L HA -0.166 4.174 4.340 0.001 0.000 0.208 302 L C 2.687 179.515 176.870 -0.070 0.000 1.077 302 L CA 1.574 56.367 54.840 -0.078 0.000 0.747 302 L CB -0.636 41.381 42.059 -0.069 0.000 0.896 302 L HN 0.474 nan 8.230 nan 0.000 0.432 303 V N -3.007 116.854 119.914 -0.088 0.000 2.591 303 V HA -0.125 3.996 4.120 0.001 0.000 0.249 303 V C 1.731 177.786 176.094 -0.065 0.000 1.053 303 V CA 1.319 63.569 62.300 -0.085 0.000 1.068 303 V CB -0.526 31.231 31.823 -0.109 0.000 0.689 303 V HN 0.448 nan 8.190 nan 0.000 0.462 304 E N -0.060 120.104 120.200 -0.061 0.000 2.489 304 E HA 0.198 4.548 4.350 0.001 0.000 0.193 304 E C 0.376 176.954 176.600 -0.036 0.000 1.057 304 E CA -0.178 56.195 56.400 -0.045 0.000 0.866 304 E CB -0.010 29.664 29.700 -0.043 0.000 0.916 304 E HN 0.538 nan 8.360 nan 0.000 0.500 305 R N 1.159 121.636 120.500 -0.038 0.000 3.336 305 R HA -0.110 4.230 4.340 0.001 0.000 0.260 305 R C -0.877 175.410 176.300 -0.021 0.000 1.032 305 R CA 0.460 56.543 56.100 -0.028 0.000 0.693 305 R CB -2.126 28.160 30.300 -0.023 0.000 1.134 305 R HN 0.026 nan 8.270 nan 0.000 0.433 306 T N 0.394 114.934 114.554 -0.023 0.000 2.817 306 T HA 0.214 4.564 4.350 0.001 0.000 0.293 306 T C -1.241 173.462 174.700 0.004 0.000 0.964 306 T CA -1.367 60.728 62.100 -0.007 0.000 1.085 306 T CB 1.499 70.364 68.868 -0.005 0.000 0.921 306 T HN 0.025 nan 8.240 nan 0.000 0.502 307 P HA -0.102 nan 4.420 nan 0.000 0.222 307 P C 0.174 177.504 177.300 0.051 0.000 1.142 307 P CA 1.024 64.142 63.100 0.030 0.000 0.788 307 P CB 0.108 31.829 31.700 0.035 0.000 0.767 308 H N -0.237 118.806 119.070 -0.046 0.000 2.539 308 H HA 0.354 4.910 4.556 0.001 0.000 0.332 308 H C -1.288 173.971 175.328 -0.115 0.000 1.031 308 H CA -0.662 55.350 56.048 -0.059 0.000 1.206 308 H CB 1.194 30.929 29.762 -0.045 0.000 1.446 308 H HN -0.335 nan 8.280 nan 0.000 0.496 309 V N 8.529 128.220 119.914 -0.371 0.000 2.378 309 V HA 0.213 4.333 4.120 0.001 0.000 0.288 309 V C -1.723 174.044 176.094 -0.546 0.000 1.016 309 V CA -1.468 60.558 62.300 -0.457 0.000 0.840 309 V CB 1.725 33.107 31.823 -0.734 0.000 0.994 309 V HN 0.724 nan 8.190 nan 0.000 0.431 310 P HA -0.002 nan 4.420 nan 0.000 0.269 310 P C 0.580 177.836 177.300 -0.072 0.000 1.601 310 P CA 0.085 63.136 63.100 -0.082 0.000 0.831 310 P CB -0.109 31.617 31.700 0.043 0.000 1.688 311 Y N 1.177 121.454 120.300 -0.039 0.000 2.181 311 Y HA -0.199 4.352 4.550 0.001 0.000 0.284 311 Y C 2.480 178.372 175.900 -0.014 0.000 1.179 311 Y CA 1.489 59.575 58.100 -0.024 0.000 1.179 311 Y CB -1.101 37.339 38.460 -0.034 0.000 0.973 311 Y HN 0.077 nan 8.280 nan 0.000 0.519 312 R N 0.308 120.895 120.500 0.146 0.000 2.316 312 R HA -0.076 4.264 4.340 0.001 0.000 0.202 312 R C 1.349 177.684 176.300 0.059 0.000 1.029 312 R CA 0.719 56.870 56.100 0.085 0.000 1.018 312 R CB -0.241 30.099 30.300 0.067 0.000 0.888 312 R HN 0.520 nan 8.270 nan 0.000 0.471 313 E N 0.685 120.920 120.200 0.058 0.000 2.511 313 E HA -0.031 4.320 4.350 0.001 0.000 0.196 313 E C 0.056 176.673 176.600 0.029 0.000 1.066 313 E CA 0.291 56.716 56.400 0.041 0.000 0.871 313 E CB 0.301 30.026 29.700 0.041 0.000 0.863 313 E HN 0.167 nan 8.360 nan 0.000 0.520 314 S N -1.015 114.703 115.700 0.030 0.000 2.547 314 S HA 0.244 4.715 4.470 0.001 0.000 0.270 314 S C 0.393 174.998 174.600 0.008 0.000 1.150 314 S CA -0.999 57.210 58.200 0.014 0.000 0.850 314 S CB 1.739 64.943 63.200 0.007 0.000 1.118 314 S HN -0.233 nan 8.310 nan 0.000 0.461 315 K N 0.757 121.153 120.400 -0.007 0.000 2.057 315 K HA -0.024 4.296 4.320 0.001 0.000 0.207 315 K C 1.844 178.438 176.600 -0.009 0.000 1.049 315 K CA 1.349 57.628 56.287 -0.013 0.000 0.931 315 K CB -0.956 31.535 32.500 -0.015 0.000 0.714 315 K HN 0.596 nan 8.250 nan 0.000 0.440 316 L N 1.698 122.902 121.223 -0.032 0.000 2.017 316 L HA -0.158 4.182 4.340 0.001 0.000 0.208 316 L C 2.237 179.124 176.870 0.028 0.000 1.073 316 L CA 2.354 57.171 54.840 -0.038 0.000 0.745 316 L CB -1.067 40.886 42.059 -0.177 0.000 0.894 316 L HN 0.365 nan 8.230 nan 0.000 0.432 317 T N -3.594 110.989 114.554 0.048 0.000 2.951 317 T HA -0.101 4.250 4.350 0.001 0.000 0.268 317 T C 2.017 176.781 174.700 0.106 0.000 1.073 317 T CA 0.891 63.064 62.100 0.122 0.000 1.134 317 T CB -0.405 68.558 68.868 0.158 0.000 0.884 317 T HN 0.349 nan 8.240 nan 0.000 0.479 318 R N 0.478 121.014 120.500 0.060 0.000 2.073 318 R HA 0.242 4.583 4.340 0.001 0.000 0.229 318 R C 2.445 178.739 176.300 -0.009 0.000 1.120 318 R CA 1.236 57.350 56.100 0.024 0.000 0.967 318 R CB -0.419 29.891 30.300 0.016 0.000 0.862 318 R HN 0.409 nan 8.270 nan 0.000 0.436 319 I N 0.659 121.231 120.570 0.003 0.000 2.315 319 I HA -0.216 3.954 4.170 0.001 0.000 0.248 319 I C 1.390 177.505 176.117 -0.004 0.000 1.117 319 I CA 1.227 62.525 61.300 -0.003 0.000 1.404 319 I CB 0.073 38.076 38.000 0.005 0.000 1.071 319 I HN 0.124 nan 8.210 nan 0.000 0.419 320 L N 0.302 121.541 121.223 0.026 0.000 2.872 320 L HA 0.135 4.476 4.340 0.001 0.000 0.245 320 L C 1.957 178.839 176.870 0.020 0.000 1.211 320 L CA -0.052 54.817 54.840 0.047 0.000 1.013 320 L CB -0.126 42.023 42.059 0.150 0.000 1.326 320 L HN 0.244 nan 8.230 nan 0.000 0.525 321 Q N 1.132 120.874 119.800 -0.098 0.000 2.096 321 Q HA -0.317 4.024 4.340 0.001 0.000 0.208 321 Q C 1.593 177.403 176.000 -0.318 0.000 0.993 321 Q CA 2.572 58.153 55.803 -0.370 0.000 0.862 321 Q CB 0.077 28.496 28.738 -0.532 0.000 0.915 321 Q HN 0.467 nan 8.270 nan 0.000 0.416 322 D N -0.773 119.521 120.400 -0.176 0.000 2.218 322 D HA -0.113 4.527 4.640 0.001 0.000 0.204 322 D C 1.694 177.976 176.300 -0.030 0.000 0.976 322 D CA 1.237 55.173 54.000 -0.106 0.000 0.853 322 D CB -0.171 40.588 40.800 -0.069 0.000 0.939 322 D HN 0.256 nan 8.370 nan 0.000 0.481 323 S N -1.221 114.491 115.700 0.020 0.000 2.562 323 S HA 0.082 4.553 4.470 0.001 0.000 0.221 323 S C 0.544 175.249 174.600 0.176 0.000 0.975 323 S CA -0.170 58.093 58.200 0.105 0.000 0.918 323 S CB -0.115 63.166 63.200 0.134 0.000 0.772 323 S HN 0.200 nan 8.310 nan 0.000 0.531 324 L N 1.588 122.899 121.223 0.147 0.000 2.387 324 L HA 0.510 4.850 4.340 0.001 0.000 0.259 324 L C 0.932 177.912 176.870 0.183 0.000 1.050 324 L CA -0.204 54.746 54.840 0.183 0.000 0.922 324 L CB 0.919 43.142 42.059 0.274 0.000 1.280 324 L HN 0.257 nan 8.230 nan 0.000 0.449 325 G N 1.445 110.308 108.800 0.105 0.000 2.160 325 G HA2 -0.184 3.777 3.960 0.001 0.000 0.244 325 G HA3 -0.184 3.777 3.960 0.001 0.000 0.244 325 G C 0.310 175.248 174.900 0.063 0.000 1.022 325 G CA 0.092 45.243 45.100 0.085 0.000 0.741 325 G HN 0.810 nan 8.290 nan 0.000 0.508 326 G N -1.239 107.580 108.800 0.031 0.000 3.122 326 G HA2 0.616 4.576 3.960 0.001 0.000 0.180 326 G HA3 0.616 4.576 3.960 0.001 0.000 0.180 326 G C 0.737 175.633 174.900 -0.008 0.000 1.279 326 G CA -0.255 44.842 45.100 -0.005 0.000 0.987 326 G HN 0.281 nan 8.290 nan 0.000 0.589 327 R N -0.563 119.928 120.500 -0.016 0.000 2.317 327 R HA 0.169 4.509 4.340 0.001 0.000 0.208 327 R C 0.189 176.476 176.300 -0.021 0.000 0.914 327 R CA 0.137 56.227 56.100 -0.016 0.000 1.060 327 R CB 0.200 30.498 30.300 -0.003 0.000 1.015 327 R HN 0.283 nan 8.270 nan 0.000 0.498 328 T N 1.556 116.102 114.554 -0.013 0.000 2.897 328 T HA 0.123 4.474 4.350 0.001 0.000 0.294 328 T C 0.067 174.754 174.700 -0.020 0.000 1.004 328 T CA -0.365 61.728 62.100 -0.011 0.000 1.106 328 T CB 1.450 70.317 68.868 -0.001 0.000 0.949 328 T HN 0.139 nan 8.240 nan 0.000 0.520 329 R N 2.254 122.729 120.500 -0.041 0.000 2.316 329 R HA 0.306 4.647 4.340 0.001 0.000 0.314 329 R C -0.655 175.644 176.300 -0.002 0.000 1.069 329 R CA -0.016 56.056 56.100 -0.047 0.000 0.959 329 R CB 0.211 30.459 30.300 -0.086 0.000 0.987 329 R HN 0.563 nan 8.270 nan 0.000 0.446 330 T N 2.283 116.856 114.554 0.030 0.000 2.885 330 T HA 0.397 4.748 4.350 0.001 0.000 0.285 330 T C -1.151 173.608 174.700 0.099 0.000 1.019 330 T CA -0.554 61.600 62.100 0.089 0.000 1.010 330 T CB 1.757 70.727 68.868 0.169 0.000 1.022 330 T HN 0.545 nan 8.240 nan 0.000 0.466 331 S N 1.571 117.355 115.700 0.140 0.000 2.540 331 S HA 0.748 5.218 4.470 0.001 0.000 0.275 331 S C -1.515 173.214 174.600 0.215 0.000 1.123 331 S CA -0.709 57.571 58.200 0.133 0.000 0.907 331 S CB 0.606 63.853 63.200 0.079 0.000 1.081 331 S HN 0.581 nan 8.310 nan 0.000 0.476 332 I N 4.294 124.973 120.570 0.181 0.000 2.436 332 I HA 0.483 4.653 4.170 0.001 0.000 0.289 332 I C -0.857 175.341 176.117 0.135 0.000 1.010 332 I CA -0.634 60.787 61.300 0.202 0.000 1.098 332 I CB 1.838 39.916 38.000 0.130 0.000 1.266 332 I HN 0.544 nan 8.210 nan 0.000 0.434 333 I N 5.857 126.515 120.570 0.147 0.000 2.328 333 I HA 0.436 4.607 4.170 0.001 0.000 0.287 333 I C 0.340 176.515 176.117 0.097 0.000 1.012 333 I CA -0.373 60.987 61.300 0.101 0.000 1.195 333 I CB 1.451 39.503 38.000 0.087 0.000 1.350 333 I HN 0.587 nan 8.210 nan 0.000 0.464 334 A N 4.965 127.803 122.820 0.029 0.000 2.276 334 A HA 0.612 4.933 4.320 0.001 0.000 0.300 334 A C 0.311 177.897 177.584 0.002 0.000 1.235 334 A CA -0.414 51.647 52.037 0.040 0.000 0.867 334 A CB 0.287 19.251 19.000 -0.060 0.000 1.137 334 A HN 0.706 nan 8.150 nan 0.000 0.527 335 T N 0.770 115.340 114.554 0.027 0.000 2.867 335 T HA 0.719 5.069 4.350 0.001 0.000 0.282 335 T C -0.047 174.638 174.700 -0.024 0.000 1.000 335 T CA -0.424 61.676 62.100 0.000 0.000 1.042 335 T CB 0.648 69.520 68.868 0.005 0.000 0.973 335 T HN 1.027 nan 8.240 nan 0.000 0.465 336 I N -1.327 119.221 120.570 -0.036 0.000 3.191 336 I HA 0.815 4.985 4.170 0.001 0.000 0.313 336 I C -0.635 175.442 176.117 -0.066 0.000 1.193 336 I CA -1.187 60.085 61.300 -0.046 0.000 0.968 336 I CB 2.204 40.179 38.000 -0.041 0.000 1.262 336 I HN 0.677 nan 8.210 nan 0.000 0.456 337 S N 1.873 117.531 115.700 -0.070 0.000 2.549 337 S HA 0.640 5.111 4.470 0.001 0.000 0.297 337 S C -2.011 172.521 174.600 -0.113 0.000 1.115 337 S CA -1.620 56.516 58.200 -0.106 0.000 1.059 337 S CB 1.589 64.742 63.200 -0.078 0.000 1.046 337 S HN 0.689 nan 8.310 nan 0.000 0.506 338 P HA 0.232 nan 4.420 nan 0.000 0.255 338 P C 0.033 177.305 177.300 -0.046 0.000 1.248 338 P CA 0.016 62.999 63.100 -0.195 0.000 0.807 338 P CB -0.072 31.353 31.700 -0.458 0.000 1.150 339 A N 1.115 123.929 122.820 -0.010 0.000 2.450 339 A HA 0.287 4.607 4.320 0.001 0.000 0.255 339 A C 1.699 179.346 177.584 0.107 0.000 1.096 339 A CA 0.195 52.318 52.037 0.144 0.000 0.778 339 A CB 0.141 19.215 19.000 0.123 0.000 1.031 339 A HN 0.224 nan 8.150 nan 0.000 0.494 340 S N 2.963 118.742 115.700 0.131 0.000 2.419 340 S HA -0.171 4.300 4.470 0.001 0.000 0.233 340 S C 1.721 176.358 174.600 0.062 0.000 1.016 340 S CA 1.247 59.501 58.200 0.090 0.000 0.974 340 S CB -0.539 62.712 63.200 0.086 0.000 0.786 340 S HN 0.696 nan 8.310 nan 0.000 0.492 341 L N 1.630 122.890 121.223 0.062 0.000 2.083 341 L HA -0.054 4.286 4.340 0.001 0.000 0.209 341 L C 0.866 177.755 176.870 0.032 0.000 1.083 341 L CA 1.521 56.386 54.840 0.042 0.000 0.752 341 L CB -0.519 41.566 42.059 0.042 0.000 0.899 341 L HN 0.375 nan 8.230 nan 0.000 0.433 342 N N 0.374 119.093 118.700 0.031 0.000 2.346 342 N HA -0.029 4.711 4.740 0.001 0.000 0.225 342 N C 1.392 176.914 175.510 0.021 0.000 1.144 342 N CA -0.007 53.053 53.050 0.017 0.000 0.837 342 N CB 0.509 38.997 38.487 0.002 0.000 1.069 342 N HN 0.223 nan 8.380 nan 0.000 0.487 343 L N 1.628 122.870 121.223 0.032 0.000 1.971 343 L HA -0.195 4.146 4.340 0.001 0.000 0.215 343 L C 2.224 179.116 176.870 0.038 0.000 1.072 343 L CA 1.986 56.850 54.840 0.039 0.000 0.758 343 L CB -0.631 41.454 42.059 0.044 0.000 0.889 343 L HN 0.222 nan 8.230 nan 0.000 0.433 344 E N -1.089 119.131 120.200 0.033 0.000 2.118 344 E HA -0.300 4.051 4.350 0.001 0.000 0.195 344 E C 2.024 178.642 176.600 0.031 0.000 0.992 344 E CA 1.420 57.840 56.400 0.034 0.000 0.804 344 E CB -0.066 29.651 29.700 0.029 0.000 0.741 344 E HN 0.577 nan 8.360 nan 0.000 0.458 345 E N -0.441 119.769 120.200 0.017 0.000 2.216 345 E HA -0.055 4.295 4.350 0.001 0.000 0.192 345 E C 1.798 178.404 176.600 0.009 0.000 0.988 345 E CA 1.211 57.615 56.400 0.007 0.000 0.834 345 E CB -0.096 29.596 29.700 -0.014 0.000 0.772 345 E HN 0.176 nan 8.360 nan 0.000 0.479 346 T N 0.425 114.985 114.554 0.010 0.000 2.777 346 T HA -0.053 4.298 4.350 0.001 0.000 0.266 346 T C 1.750 176.455 174.700 0.007 0.000 1.040 346 T CA 0.900 63.003 62.100 0.005 0.000 1.141 346 T CB -0.147 68.727 68.868 0.010 0.000 0.868 346 T HN 0.125 nan 8.240 nan 0.000 0.444 347 L N 0.695 121.937 121.223 0.032 0.000 2.093 347 L HA -0.061 4.280 4.340 0.001 0.000 0.208 347 L C 2.832 179.725 176.870 0.038 0.000 1.085 347 L CA 0.877 55.744 54.840 0.044 0.000 0.755 347 L CB -0.469 41.645 42.059 0.092 0.000 0.904 347 L HN 0.267 nan 8.230 nan 0.000 0.435 348 S N -0.941 114.793 115.700 0.057 0.000 2.368 348 S HA -0.178 4.293 4.470 0.001 0.000 0.224 348 S C 2.005 176.678 174.600 0.122 0.000 1.029 348 S CA 1.951 60.205 58.200 0.089 0.000 0.988 348 S CB -0.124 63.123 63.200 0.079 0.000 0.838 348 S HN 0.404 nan 8.310 nan 0.000 0.462 349 T N 2.840 117.453 114.554 0.098 0.000 2.708 349 T HA 0.034 4.384 4.350 0.001 0.000 0.266 349 T C 1.745 176.497 174.700 0.086 0.000 1.037 349 T CA 1.495 63.691 62.100 0.159 0.000 1.146 349 T CB -0.430 68.502 68.868 0.108 0.000 0.865 349 T HN 0.318 nan 8.240 nan 0.000 0.435 350 L N 0.857 122.052 121.223 -0.047 0.000 2.042 350 L HA -0.106 4.235 4.340 0.001 0.000 0.210 350 L C 2.897 179.700 176.870 -0.112 0.000 1.076 350 L CA 1.171 55.907 54.840 -0.175 0.000 0.749 350 L CB -0.560 41.153 42.059 -0.577 0.000 0.893 350 L HN 0.182 nan 8.230 nan 0.000 0.432 351 E N -0.507 119.650 120.200 -0.072 0.000 2.077 351 E HA -0.253 4.097 4.350 0.001 0.000 0.193 351 E C 2.022 178.718 176.600 0.160 0.000 0.989 351 E CA 1.413 57.876 56.400 0.106 0.000 0.800 351 E CB -0.394 29.390 29.700 0.140 0.000 0.746 351 E HN 0.491 nan 8.360 nan 0.000 0.452 352 Y N 1.411 121.708 120.300 -0.005 0.000 2.145 352 Y HA -0.213 4.338 4.550 0.001 0.000 0.286 352 Y C 2.349 178.172 175.900 -0.127 0.000 1.145 352 Y CA 1.810 59.852 58.100 -0.097 0.000 1.148 352 Y CB -0.404 37.937 38.460 -0.197 0.000 0.981 352 Y HN 0.016 nan 8.280 nan 0.000 0.507 353 A N -0.909 122.015 122.820 0.172 0.000 1.933 353 A HA -0.259 4.061 4.320 0.001 0.000 0.218 353 A C 2.028 179.774 177.584 0.271 0.000 1.175 353 A CA 1.969 54.094 52.037 0.146 0.000 0.628 353 A CB -1.282 17.765 19.000 0.078 0.000 0.814 353 A HN 0.735 nan 8.150 nan 0.000 0.444 354 H N -0.385 118.843 119.070 0.264 0.000 2.353 354 H HA -0.034 4.523 4.556 0.001 0.000 0.300 354 H C 2.230 177.573 175.328 0.026 0.000 1.090 354 H CA 2.025 58.162 56.048 0.148 0.000 1.327 354 H CB -0.092 29.731 29.762 0.102 0.000 1.383 354 H HN 0.433 nan 8.280 nan 0.000 0.508 355 R N -0.287 120.179 120.500 -0.057 0.000 2.075 355 R HA -0.027 4.314 4.340 0.001 0.000 0.232 355 R C 2.536 178.705 176.300 -0.218 0.000 1.126 355 R CA 1.012 57.010 56.100 -0.170 0.000 0.963 355 R CB -0.314 29.889 30.300 -0.161 0.000 0.858 355 R HN 0.398 nan 8.270 nan 0.000 0.435 356 A N 1.428 124.113 122.820 -0.224 0.000 2.024 356 A HA -0.212 4.109 4.320 0.001 0.000 0.220 356 A C 1.747 179.255 177.584 -0.127 0.000 1.164 356 A CA 1.394 53.308 52.037 -0.205 0.000 0.643 356 A CB -0.323 18.552 19.000 -0.207 0.000 0.806 356 A HN 0.244 nan 8.150 nan 0.000 0.451 357 K N -0.130 120.199 120.400 -0.118 0.000 2.218 357 K HA -0.158 4.162 4.320 0.001 0.000 0.205 357 K C 1.044 177.578 176.600 -0.110 0.000 1.046 357 K CA 1.564 57.793 56.287 -0.097 0.000 0.933 357 K CB -0.325 32.084 32.500 -0.152 0.000 0.728 357 K HN 0.661 nan 8.250 nan 0.000 0.454 358 N N 0.593 119.208 118.700 -0.142 0.000 2.515 358 N HA 0.040 4.781 4.740 0.001 0.000 0.191 358 N C -0.175 175.285 175.510 -0.083 0.000 1.182 358 N CA -0.130 52.853 53.050 -0.112 0.000 0.879 358 N CB 0.123 38.536 38.487 -0.123 0.000 0.984 358 N HN 0.106 nan 8.380 nan 0.000 0.453 359 I N 2.093 122.617 120.570 -0.077 0.000 2.395 359 I HA 0.152 4.322 4.170 0.001 0.000 0.289 359 I C -0.281 175.817 176.117 -0.032 0.000 1.023 359 I CA -0.445 60.823 61.300 -0.054 0.000 1.350 359 I CB 0.929 38.898 38.000 -0.053 0.000 1.409 359 I HN -0.114 nan 8.210 nan 0.000 0.507 360 L N 6.152 127.362 121.223 -0.022 0.000 2.313 360 L HA 0.545 4.886 4.340 0.001 0.000 0.283 360 L C -0.501 176.365 176.870 -0.006 0.000 1.013 360 L CA -0.587 54.244 54.840 -0.016 0.000 0.816 360 L CB 0.902 42.949 42.059 -0.019 0.000 1.236 360 L HN 0.585 nan 8.230 nan 0.000 0.419 361 N N 2.201 120.896 118.700 -0.008 0.000 2.471 361 N HA 0.610 5.350 4.740 0.001 0.000 0.288 361 N C -1.047 174.448 175.510 -0.025 0.000 1.220 361 N CA -0.948 52.098 53.050 -0.007 0.000 0.893 361 N CB 2.728 41.214 38.487 -0.003 0.000 1.256 361 N HN 0.538 nan 8.380 nan 0.000 0.534 362 K N 0.000 120.383 120.400 -0.029 0.000 2.780 362 K HA 0.000 4.321 4.320 0.001 0.000 0.191 362 K CA 0.000 56.263 56.287 -0.041 0.000 0.838 362 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543