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 2uyi_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 3.964 3.960 0.006 0.000 0.244 16 G C 0.000 174.878 174.900 -0.036 0.000 0.946 16 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 17 K N 0.737 121.117 120.400 -0.032 0.000 2.536 17 K HA 0.120 4.444 4.320 0.006 0.000 0.335 17 K C -0.816 175.770 176.600 -0.023 0.000 1.390 17 K CA -0.612 55.654 56.287 -0.034 0.000 1.083 17 K CB 0.472 32.942 32.500 -0.050 0.000 1.416 17 K HN 0.580 nan 8.250 nan 0.000 0.509 18 N N 2.039 120.726 118.700 -0.021 0.000 2.416 18 N HA 0.158 4.902 4.740 0.006 0.000 0.246 18 N C 0.540 176.049 175.510 -0.003 0.000 1.260 18 N CA 0.045 53.085 53.050 -0.017 0.000 0.897 18 N CB 0.557 39.029 38.487 -0.026 0.000 1.110 18 N HN 0.420 nan 8.380 nan 0.000 0.439 19 I N 1.053 121.626 120.570 0.006 0.000 2.668 19 I HA -0.108 4.066 4.170 0.006 0.000 0.285 19 I C 1.162 177.301 176.117 0.037 0.000 1.168 19 I CA 0.293 61.611 61.300 0.030 0.000 1.424 19 I CB 0.221 38.240 38.000 0.031 0.000 1.377 19 I HN 0.356 nan 8.210 nan 0.000 0.560 20 Q N 6.443 126.276 119.800 0.056 0.000 2.288 20 Q HA 0.333 4.677 4.340 0.006 0.000 0.258 20 Q C -1.419 174.642 176.000 0.102 0.000 0.957 20 Q CA -0.456 55.389 55.803 0.070 0.000 0.919 20 Q CB 1.130 29.909 28.738 0.069 0.000 1.185 20 Q HN 0.504 nan 8.270 nan 0.000 0.408 21 V N 5.619 125.610 119.914 0.129 0.000 2.409 21 V HA 0.476 4.600 4.120 0.006 0.000 0.291 21 V C -0.133 176.086 176.094 0.208 0.000 1.020 21 V CA -0.725 61.682 62.300 0.178 0.000 0.848 21 V CB 1.188 33.161 31.823 0.250 0.000 0.990 21 V HN 0.671 nan 8.190 nan 0.000 0.430 22 V N 3.367 123.354 119.914 0.123 0.000 2.960 22 V HA 0.884 5.007 4.120 0.006 0.000 0.315 22 V C -0.695 175.358 176.094 -0.069 0.000 1.087 22 V CA -0.731 61.634 62.300 0.108 0.000 0.982 22 V CB 2.313 34.313 31.823 0.296 0.000 1.039 22 V HN 0.479 nan 8.190 nan 0.000 0.437 23 V N 3.358 123.203 119.914 -0.116 0.000 2.495 23 V HA 0.644 4.768 4.120 0.006 0.000 0.298 23 V C -0.063 176.089 176.094 0.097 0.000 1.031 23 V CA -0.609 61.588 62.300 -0.171 0.000 0.871 23 V CB 1.655 33.224 31.823 -0.423 0.000 0.988 23 V HN 1.039 nan 8.190 nan 0.000 0.432 24 R N 3.088 123.642 120.500 0.090 0.000 2.409 24 R HA 0.513 4.856 4.340 0.006 0.000 0.313 24 R C -0.883 175.435 176.300 0.031 0.000 0.953 24 R CA -0.365 55.812 56.100 0.129 0.000 0.849 24 R CB 1.268 31.626 30.300 0.095 0.000 1.171 24 R HN 0.803 nan 8.270 nan 0.000 0.458 25 C N 5.604 124.916 119.300 0.021 0.000 2.514 25 C HA 0.357 4.821 4.460 0.006 0.000 0.392 25 C C 0.637 175.581 174.990 -0.078 0.000 1.294 25 C CA -0.555 58.437 59.018 -0.042 0.000 1.957 25 C CB -0.292 27.416 27.740 -0.053 0.000 2.541 25 C HN 0.943 nan 8.230 nan 0.000 0.569 26 R N 7.266 127.687 120.500 -0.133 0.000 2.560 26 R HA 0.634 4.978 4.340 0.006 0.000 0.270 26 R C -2.545 173.607 176.300 -0.246 0.000 1.074 26 R CA -0.881 55.108 56.100 -0.186 0.000 1.140 26 R CB 0.086 30.266 30.300 -0.200 0.000 1.073 26 R HN 0.514 nan 8.270 nan 0.000 0.527 27 P HA 0.097 nan 4.420 nan 0.000 0.278 27 P C -0.844 176.321 177.300 -0.225 0.000 1.266 27 P CA -0.499 62.462 63.100 -0.233 0.000 0.807 27 P CB 0.491 32.123 31.700 -0.115 0.000 1.094 28 F N 0.761 120.689 119.950 -0.037 0.000 2.471 28 F HA 0.068 4.598 4.527 0.006 0.000 0.353 28 F C 1.755 177.531 175.800 -0.040 0.000 1.113 28 F CA -0.073 57.909 58.000 -0.031 0.000 1.262 28 F CB 0.128 39.121 39.000 -0.012 0.000 1.146 28 F HN 0.364 nan 8.300 nan 0.000 0.578 29 N N 2.338 121.145 118.700 0.179 0.000 2.366 29 N HA 0.051 4.795 4.740 0.006 0.000 0.277 29 N C 0.790 176.345 175.510 0.075 0.000 1.275 29 N CA -0.623 52.476 53.050 0.082 0.000 0.964 29 N CB 0.197 38.710 38.487 0.043 0.000 1.167 29 N HN 0.519 nan 8.380 nan 0.000 0.568 30 L N -0.681 120.565 121.223 0.039 0.000 1.961 30 L HA -0.084 4.260 4.340 0.006 0.000 0.210 30 L C 2.071 178.946 176.870 0.008 0.000 1.072 30 L CA 2.470 57.323 54.840 0.022 0.000 0.749 30 L CB -1.842 40.226 42.059 0.016 0.000 0.889 30 L HN 0.772 nan 8.230 nan 0.000 0.432 31 A N -0.591 122.234 122.820 0.008 0.000 2.042 31 A HA -0.275 4.049 4.320 0.006 0.000 0.222 31 A C 2.078 179.649 177.584 -0.023 0.000 1.167 31 A CA 2.097 54.131 52.037 -0.005 0.000 0.649 31 A CB -0.503 18.498 19.000 0.002 0.000 0.809 31 A HN 0.691 nan 8.150 nan 0.000 0.457 32 E N -1.161 119.031 120.200 -0.014 0.000 2.086 32 E HA -0.051 4.303 4.350 0.006 0.000 0.190 32 E C 2.376 178.857 176.600 -0.199 0.000 0.975 32 E CA 0.393 56.743 56.400 -0.082 0.000 0.813 32 E CB -0.079 29.650 29.700 0.049 0.000 0.768 32 E HN 0.533 nan 8.360 nan 0.000 0.457 33 R N 1.137 121.566 120.500 -0.118 0.000 2.080 33 R HA -0.174 4.170 4.340 0.006 0.000 0.236 33 R C 2.230 178.463 176.300 -0.110 0.000 1.137 33 R CA 1.917 57.945 56.100 -0.120 0.000 0.943 33 R CB -0.229 30.056 30.300 -0.026 0.000 0.846 33 R HN 0.066 nan 8.270 nan 0.000 0.431 34 K N -0.338 120.019 120.400 -0.072 0.000 2.487 34 K HA 0.139 4.462 4.320 0.006 0.000 0.192 34 K C 1.243 177.799 176.600 -0.073 0.000 1.027 34 K CA 1.050 57.301 56.287 -0.060 0.000 1.054 34 K CB 0.510 32.989 32.500 -0.035 0.000 0.824 34 K HN 0.036 nan 8.250 nan 0.000 0.510 35 A N 0.751 123.510 122.820 -0.101 0.000 2.308 35 A HA 0.178 4.502 4.320 0.006 0.000 0.217 35 A C 0.450 177.938 177.584 -0.159 0.000 1.216 35 A CA 0.041 52.010 52.037 -0.113 0.000 0.864 35 A CB -0.138 18.797 19.000 -0.108 0.000 0.902 35 A HN 0.283 nan 8.150 nan 0.000 0.499 36 S N -1.362 114.231 115.700 -0.179 0.000 3.698 36 S HA -0.159 4.314 4.470 0.006 0.000 0.338 36 S C 0.493 174.918 174.600 -0.292 0.000 1.089 36 S CA 0.315 58.400 58.200 -0.191 0.000 0.991 36 S CB -2.404 60.720 63.200 -0.127 0.000 0.909 36 S HN 1.700 nan 8.310 nan 0.000 0.485 37 A N 1.977 124.527 122.820 -0.451 0.000 2.477 37 A HA 0.499 4.822 4.320 0.006 0.000 0.246 37 A C 0.450 177.696 177.584 -0.564 0.000 1.078 37 A CA -0.029 51.656 52.037 -0.588 0.000 0.770 37 A CB 0.112 18.643 19.000 -0.782 0.000 1.011 37 A HN 0.768 nan 8.150 nan 0.000 0.494 38 H N 0.597 119.540 119.070 -0.213 0.000 2.621 38 H HA 0.660 5.220 4.556 0.006 0.000 0.360 38 H C -0.227 175.248 175.328 0.245 0.000 1.163 38 H CA -0.355 55.698 56.048 0.007 0.000 1.194 38 H CB 1.344 31.121 29.762 0.024 0.000 1.649 38 H HN 0.553 nan 8.280 nan 0.000 0.532 39 S N 1.627 117.661 115.700 0.556 0.000 2.549 39 S HA 0.070 4.544 4.470 0.006 0.000 0.279 39 S C 1.419 176.157 174.600 0.231 0.000 1.321 39 S CA -0.791 57.650 58.200 0.401 0.000 1.054 39 S CB -0.114 63.217 63.200 0.219 0.000 0.899 39 S HN 0.648 nan 8.310 nan 0.000 0.497 40 I N 2.665 123.344 120.570 0.181 0.000 3.684 40 I HA 0.358 4.532 4.170 0.006 0.000 0.304 40 I C -0.573 175.592 176.117 0.079 0.000 1.278 40 I CA -0.113 61.259 61.300 0.119 0.000 1.272 40 I CB 0.136 38.205 38.000 0.115 0.000 1.029 40 I HN 0.227 nan 8.210 nan 0.000 0.458 41 V N 2.102 122.052 119.914 0.060 0.000 2.378 41 V HA 0.369 4.493 4.120 0.006 0.000 0.288 41 V C -0.470 175.645 176.094 0.035 0.000 1.016 41 V CA -0.395 61.930 62.300 0.042 0.000 0.840 41 V CB 1.453 33.282 31.823 0.010 0.000 0.994 41 V HN 0.247 nan 8.190 nan 0.000 0.431 42 E N 2.950 123.177 120.200 0.044 0.000 2.151 42 E HA 0.494 4.848 4.350 0.006 0.000 0.275 42 E C -1.222 175.404 176.600 0.044 0.000 0.936 42 E CA -0.362 56.060 56.400 0.037 0.000 0.777 42 E CB 1.583 31.303 29.700 0.032 0.000 1.108 42 E HN 0.688 nan 8.360 nan 0.000 0.401 43 C N 2.918 122.237 119.300 0.032 0.000 2.303 43 C HA 0.354 4.818 4.460 0.006 0.000 0.326 43 C C -0.447 174.553 174.990 0.017 0.000 1.285 43 C CA -0.794 58.242 59.018 0.030 0.000 1.675 43 C CB 0.479 28.230 27.740 0.018 0.000 2.289 43 C HN 0.655 nan 8.230 nan 0.000 0.512 44 D N 4.340 124.751 120.400 0.019 0.000 2.460 44 D HA 0.306 4.950 4.640 0.006 0.000 0.232 44 D C -1.424 174.866 176.300 -0.017 0.000 1.079 44 D CA -1.857 52.146 54.000 0.004 0.000 0.864 44 D CB 1.559 42.367 40.800 0.013 0.000 1.048 44 D HN 0.258 nan 8.370 nan 0.000 0.523 45 P HA -0.091 nan 4.420 nan 0.000 0.229 45 P C 1.296 178.557 177.300 -0.066 0.000 1.160 45 P CA 0.330 63.378 63.100 -0.087 0.000 0.777 45 P CB 0.510 32.151 31.700 -0.100 0.000 0.814 46 V N -0.223 119.670 119.914 -0.035 0.000 2.685 46 V HA 0.082 4.206 4.120 0.006 0.000 0.244 46 V C 2.175 178.259 176.094 -0.017 0.000 1.054 46 V CA 0.912 63.197 62.300 -0.025 0.000 1.076 46 V CB -0.766 31.047 31.823 -0.016 0.000 0.725 46 V HN -0.115 nan 8.190 nan 0.000 0.467 47 R N 0.310 120.804 120.500 -0.010 0.000 2.236 47 R HA 0.141 4.485 4.340 0.006 0.000 0.208 47 R C 0.525 176.828 176.300 0.006 0.000 1.036 47 R CA 0.454 56.553 56.100 -0.002 0.000 1.001 47 R CB -0.226 30.075 30.300 0.003 0.000 0.896 47 R HN 0.512 nan 8.270 nan 0.000 0.464 48 K N 1.097 121.498 120.400 0.001 0.000 3.150 48 K HA -0.203 4.121 4.320 0.006 0.000 0.267 48 K C -0.696 175.956 176.600 0.087 0.000 1.028 48 K CA 0.655 56.953 56.287 0.020 0.000 0.753 48 K CB -1.147 31.363 32.500 0.016 0.000 1.288 48 K HN 0.337 nan 8.250 nan 0.000 0.473 49 E N 0.640 120.891 120.200 0.086 0.000 2.248 49 E HA 0.501 4.855 4.350 0.006 0.000 0.267 49 E C -1.418 175.274 176.600 0.153 0.000 0.877 49 E CA -0.925 55.551 56.400 0.127 0.000 0.759 49 E CB 2.228 31.967 29.700 0.066 0.000 1.182 49 E HN 0.118 nan 8.360 nan 0.000 0.418 50 V N 2.380 122.443 119.914 0.247 0.000 2.540 50 V HA 0.693 4.817 4.120 0.006 0.000 0.302 50 V C -1.247 174.987 176.094 0.234 0.000 1.035 50 V CA -0.188 62.243 62.300 0.219 0.000 0.873 50 V CB 1.806 33.768 31.823 0.231 0.000 0.992 50 V HN 0.549 nan 8.190 nan 0.000 0.428 51 S N 4.586 120.375 115.700 0.150 0.000 2.561 51 S HA 0.797 5.270 4.470 0.006 0.000 0.303 51 S C -0.997 173.670 174.600 0.112 0.000 1.110 51 S CA -0.487 57.784 58.200 0.117 0.000 1.034 51 S CB 1.495 64.731 63.200 0.059 0.000 1.010 51 S HN 0.900 nan 8.310 nan 0.000 0.482 52 V N 5.302 125.293 119.914 0.128 0.000 2.495 52 V HA 0.520 4.644 4.120 0.006 0.000 0.298 52 V C 0.324 176.467 176.094 0.082 0.000 1.031 52 V CA -0.948 61.421 62.300 0.115 0.000 0.871 52 V CB 1.545 33.462 31.823 0.156 0.000 0.988 52 V HN 0.801 nan 8.190 nan 0.000 0.432 53 R N 2.375 122.917 120.500 0.070 0.000 2.291 53 R HA 0.202 4.546 4.340 0.006 0.000 0.333 53 R C 1.247 177.584 176.300 0.063 0.000 1.082 53 R CA 0.484 56.619 56.100 0.058 0.000 0.948 53 R CB 0.740 31.075 30.300 0.058 0.000 1.009 53 R HN 1.036 nan 8.270 nan 0.000 0.460 54 T N 0.546 115.132 114.554 0.053 0.000 2.755 54 T HA 0.158 4.512 4.350 0.006 0.000 0.251 54 T C 1.040 175.766 174.700 0.043 0.000 1.044 54 T CA 0.500 62.630 62.100 0.051 0.000 1.154 54 T CB 0.075 68.971 68.868 0.047 0.000 0.866 54 T HN 0.507 nan 8.240 nan 0.000 0.416 55 G N -0.644 108.176 108.800 0.034 0.000 2.685 55 G HA2 0.566 4.529 3.960 0.006 0.000 0.298 55 G HA3 0.566 4.529 3.960 0.006 0.000 0.298 55 G C 0.164 175.081 174.900 0.029 0.000 1.277 55 G CA -0.366 44.752 45.100 0.030 0.000 0.986 55 G HN 1.002 nan 8.290 nan 0.000 0.487 56 G N -1.245 107.572 108.800 0.027 0.000 2.955 56 G HA2 0.072 4.035 3.960 0.006 0.000 0.604 56 G HA3 0.072 4.035 3.960 0.006 0.000 0.604 56 G C 0.411 175.331 174.900 0.033 0.000 1.572 56 G CA -0.006 45.110 45.100 0.026 0.000 1.016 56 G HN 1.462 nan 8.290 nan 0.000 0.569 57 L N -0.763 120.480 121.223 0.033 0.000 2.505 57 L HA 0.651 4.995 4.340 0.006 0.000 0.226 57 L C 2.138 179.024 176.870 0.026 0.000 1.211 57 L CA 0.076 54.940 54.840 0.041 0.000 0.828 57 L CB -0.621 41.462 42.059 0.040 0.000 1.331 57 L HN 1.312 nan 8.230 nan 0.000 0.513 58 A N -0.268 122.563 122.820 0.018 0.000 1.948 58 A HA -0.266 4.058 4.320 0.006 0.000 0.220 58 A C 1.788 179.372 177.584 0.001 0.000 1.177 58 A CA 2.141 54.176 52.037 -0.003 0.000 0.636 58 A CB -1.002 17.984 19.000 -0.024 0.000 0.815 58 A HN 1.038 nan 8.150 nan 0.000 0.449 59 D N -1.182 119.222 120.400 0.007 0.000 2.104 59 D HA -0.098 4.546 4.640 0.006 0.000 0.194 59 D C 0.866 177.168 176.300 0.004 0.000 0.994 59 D CA 1.545 55.548 54.000 0.005 0.000 0.830 59 D CB 0.068 40.873 40.800 0.009 0.000 0.959 59 D HN 0.411 nan 8.370 nan 0.000 0.452 60 K N -0.700 119.704 120.400 0.007 0.000 2.619 60 K HA 0.395 4.719 4.320 0.006 0.000 0.251 60 K C -1.784 174.821 176.600 0.008 0.000 0.987 60 K CA -0.581 55.710 56.287 0.005 0.000 0.844 60 K CB 1.504 34.007 32.500 0.005 0.000 1.237 60 K HN 0.068 nan 8.250 nan 0.000 0.447 61 S N 1.384 117.088 115.700 0.007 0.000 2.550 61 S HA 0.586 5.060 4.470 0.006 0.000 0.270 61 S C -1.072 173.532 174.600 0.007 0.000 1.145 61 S CA -0.770 57.436 58.200 0.010 0.000 0.852 61 S CB 1.850 65.057 63.200 0.013 0.000 1.119 61 S HN 0.321 nan 8.310 nan 0.000 0.465 62 S N 1.523 117.229 115.700 0.010 0.000 2.617 62 S HA 0.727 5.201 4.470 0.006 0.000 0.283 62 S C -0.328 174.277 174.600 0.009 0.000 1.189 62 S CA -0.879 57.324 58.200 0.005 0.000 1.036 62 S CB 0.696 63.900 63.200 0.007 0.000 1.014 62 S HN 0.694 nan 8.310 nan 0.000 0.522 63 R N 0.973 121.472 120.500 -0.002 0.000 2.698 63 R HA 0.436 4.780 4.340 0.006 0.000 0.275 63 R C -1.286 174.999 176.300 -0.024 0.000 1.001 63 R CA -0.953 55.147 56.100 0.001 0.000 0.896 63 R CB 1.631 31.930 30.300 -0.001 0.000 1.218 63 R HN 0.391 nan 8.270 nan 0.000 0.462 64 K N 1.946 122.340 120.400 -0.010 0.000 2.274 64 K HA 0.324 4.648 4.320 0.006 0.000 0.262 64 K C -0.488 176.023 176.600 -0.148 0.000 0.961 64 K CA -0.394 55.833 56.287 -0.100 0.000 0.833 64 K CB 2.202 34.711 32.500 0.016 0.000 1.102 64 K HN 0.768 nan 8.250 nan 0.000 0.436 65 T N 0.081 114.422 114.554 -0.356 0.000 2.841 65 T HA 0.654 5.008 4.350 0.006 0.000 0.283 65 T C -0.858 173.566 174.700 -0.461 0.000 1.000 65 T CA -0.641 61.318 62.100 -0.235 0.000 0.977 65 T CB 0.606 69.416 68.868 -0.097 0.000 0.979 65 T HN 0.348 nan 8.240 nan 0.000 0.446 66 Y N 0.436 120.752 120.300 0.025 0.000 2.477 66 Y HA 0.552 5.106 4.550 0.007 0.000 0.347 66 Y C 0.548 176.449 175.900 0.002 0.000 0.981 66 Y CA -0.990 57.085 58.100 -0.041 0.000 1.033 66 Y CB 2.509 41.039 38.460 0.117 0.000 1.245 66 Y HN 0.696 nan 8.280 nan 0.000 0.455 67 T N 4.028 118.610 114.554 0.046 0.000 2.799 67 T HA 0.576 4.929 4.350 0.006 0.000 0.286 67 T C -0.835 173.674 174.700 -0.318 0.000 0.973 67 T CA -0.316 61.778 62.100 -0.010 0.000 1.035 67 T CB 0.159 69.022 68.868 -0.007 0.000 0.932 67 T HN 0.309 nan 8.240 nan 0.000 0.469 68 F N 0.340 120.346 119.950 0.094 0.000 2.679 68 F HA 0.369 4.900 4.527 0.007 0.000 0.341 68 F C 1.524 177.325 175.800 0.001 0.000 1.095 68 F CA -1.101 56.920 58.000 0.035 0.000 1.004 68 F CB 1.093 40.125 39.000 0.054 0.000 1.388 68 F HN 0.436 nan 8.300 nan 0.000 0.505 69 D N 0.398 120.924 120.400 0.209 0.000 2.123 69 D HA -0.083 4.561 4.640 0.006 0.000 0.196 69 D C 0.279 176.619 176.300 0.067 0.000 0.992 69 D CA 1.938 56.001 54.000 0.105 0.000 0.833 69 D CB 0.114 40.971 40.800 0.095 0.000 0.954 69 D HN 0.287 nan 8.370 nan 0.000 0.455 70 M N -0.749 118.890 119.600 0.066 0.000 2.664 70 M HA 0.378 4.861 4.480 0.006 0.000 0.279 70 M C -1.022 175.182 176.300 -0.161 0.000 1.275 70 M CA -1.061 54.169 55.300 -0.117 0.000 0.829 70 M CB 3.602 36.069 32.600 -0.221 0.000 1.727 70 M HN -0.241 nan 8.290 nan 0.000 0.459 71 V N -0.937 118.735 119.914 -0.404 0.000 2.760 71 V HA 0.752 4.876 4.120 0.006 0.000 0.309 71 V C -1.985 173.786 176.094 -0.538 0.000 1.077 71 V CA -0.539 61.582 62.300 -0.297 0.000 0.910 71 V CB 1.911 33.697 31.823 -0.061 0.000 1.008 71 V HN 0.726 nan 8.190 nan 0.000 0.424 72 F N 3.444 123.399 119.950 0.008 0.000 2.460 72 F HA 0.851 5.382 4.527 0.007 0.000 0.341 72 F C 1.014 176.812 175.800 -0.003 0.000 1.130 72 F CA -0.071 57.934 58.000 0.010 0.000 0.962 72 F CB 2.059 41.068 39.000 0.015 0.000 1.171 72 F HN 0.919 nan 8.300 nan 0.000 0.436 73 G N 0.794 109.672 108.800 0.130 0.000 2.557 73 G HA2 0.466 4.430 3.960 0.006 0.000 0.292 73 G HA3 0.466 4.430 3.960 0.006 0.000 0.292 73 G C 0.792 175.723 174.900 0.050 0.000 1.237 73 G CA -0.277 44.859 45.100 0.060 0.000 0.978 73 G HN 0.790 nan 8.290 nan 0.000 0.498 74 A N -0.593 122.224 122.820 -0.005 0.000 2.070 74 A HA 0.020 4.344 4.320 0.006 0.000 0.220 74 A C 2.368 179.944 177.584 -0.013 0.000 1.159 74 A CA 2.212 54.221 52.037 -0.047 0.000 0.656 74 A CB -0.437 18.486 19.000 -0.129 0.000 0.800 74 A HN 1.148 nan 8.150 nan 0.000 0.453 75 S N -1.249 114.465 115.700 0.023 0.000 2.575 75 S HA 0.079 4.553 4.470 0.006 0.000 0.215 75 S C 0.597 175.238 174.600 0.068 0.000 0.966 75 S CA 0.289 58.513 58.200 0.040 0.000 0.911 75 S CB -0.706 62.520 63.200 0.043 0.000 0.780 75 S HN 0.302 nan 8.310 nan 0.000 0.514 76 T N 4.380 118.993 114.554 0.098 0.000 2.908 76 T HA 0.149 4.503 4.350 0.006 0.000 0.301 76 T C 0.251 175.016 174.700 0.108 0.000 1.019 76 T CA 0.153 62.340 62.100 0.145 0.000 1.152 76 T CB 0.307 69.321 68.868 0.243 0.000 0.966 76 T HN 0.220 nan 8.240 nan 0.000 0.540 77 K N 2.799 123.258 120.400 0.099 0.000 2.109 77 K HA 0.272 4.596 4.320 0.006 0.000 0.243 77 K C 1.570 178.207 176.600 0.061 0.000 1.006 77 K CA -0.788 55.552 56.287 0.087 0.000 0.917 77 K CB 0.598 33.135 32.500 0.063 0.000 1.081 77 K HN 0.476 nan 8.250 nan 0.000 0.468 78 Q N 0.572 120.400 119.800 0.047 0.000 2.050 78 Q HA -0.132 4.212 4.340 0.006 0.000 0.202 78 Q C 1.960 177.957 176.000 -0.005 0.000 0.980 78 Q CA 1.351 57.143 55.803 -0.018 0.000 0.840 78 Q CB -0.270 28.409 28.738 -0.099 0.000 0.898 78 Q HN 0.600 nan 8.270 nan 0.000 0.424 79 I N 1.372 121.948 120.570 0.010 0.000 2.361 79 I HA -0.267 3.907 4.170 0.006 0.000 0.251 79 I C 1.094 177.265 176.117 0.090 0.000 1.133 79 I CA 1.264 62.602 61.300 0.063 0.000 1.413 79 I CB 0.011 38.030 38.000 0.032 0.000 1.073 79 I HN 0.046 nan 8.210 nan 0.000 0.424 80 D N 0.224 120.665 120.400 0.067 0.000 2.117 80 D HA -0.158 4.486 4.640 0.006 0.000 0.197 80 D C 2.353 178.679 176.300 0.043 0.000 0.987 80 D CA 1.418 55.478 54.000 0.100 0.000 0.829 80 D CB -0.459 40.435 40.800 0.157 0.000 0.961 80 D HN 0.283 nan 8.370 nan 0.000 0.460 81 V N 0.381 120.216 119.914 -0.132 0.000 2.427 81 V HA -0.245 3.879 4.120 0.006 0.000 0.248 81 V C 2.186 178.198 176.094 -0.136 0.000 1.051 81 V CA 1.297 63.364 62.300 -0.389 0.000 1.048 81 V CB -0.642 30.909 31.823 -0.453 0.000 0.666 81 V HN 0.205 nan 8.190 nan 0.000 0.456 82 Y N 0.801 121.029 120.300 -0.119 0.000 2.220 82 Y HA -0.160 4.394 4.550 0.006 0.000 0.291 82 Y C 2.783 178.669 175.900 -0.023 0.000 1.129 82 Y CA 1.614 59.672 58.100 -0.070 0.000 1.161 82 Y CB -0.035 38.390 38.460 -0.059 0.000 0.997 82 Y HN 0.034 nan 8.280 nan 0.000 0.522 83 R N -0.551 119.894 120.500 -0.092 0.000 2.073 83 R HA -0.151 4.192 4.340 0.006 0.000 0.234 83 R C 2.518 178.760 176.300 -0.097 0.000 1.134 83 R CA 1.822 57.856 56.100 -0.111 0.000 0.952 83 R CB -0.400 29.912 30.300 0.020 0.000 0.850 83 R HN 0.230 nan 8.270 nan 0.000 0.433 84 S N -0.467 115.235 115.700 0.005 0.000 2.357 84 S HA -0.086 4.388 4.470 0.006 0.000 0.221 84 S C 1.844 176.480 174.600 0.059 0.000 1.031 84 S CA 1.318 59.576 58.200 0.096 0.000 0.982 84 S CB 0.179 63.578 63.200 0.331 0.000 0.853 84 S HN 0.330 nan 8.310 nan 0.000 0.458 85 V N 0.332 120.246 119.914 0.000 0.000 3.048 85 V HA 0.154 4.278 4.120 0.006 0.000 0.241 85 V C 1.703 177.743 176.094 -0.090 0.000 1.129 85 V CA 0.663 62.961 62.300 -0.003 0.000 1.128 85 V CB -0.099 31.756 31.823 0.053 0.000 0.849 85 V HN 0.302 nan 8.190 nan 0.000 0.475 86 V N 0.036 119.824 119.914 -0.209 0.000 2.379 86 V HA -0.146 3.978 4.120 0.006 0.000 0.243 86 V C 2.763 178.642 176.094 -0.358 0.000 1.035 86 V CA 1.885 64.033 62.300 -0.255 0.000 1.035 86 V CB -0.997 30.732 31.823 -0.156 0.000 0.673 86 V HN 0.667 nan 8.190 nan 0.000 0.457 87 C N 1.105 120.048 119.300 -0.595 0.000 2.349 87 C HA -0.153 4.311 4.460 0.006 0.000 0.274 87 C C 0.851 175.745 174.990 -0.159 0.000 1.178 87 C CA 1.925 60.720 59.018 -0.371 0.000 1.769 87 C CB -2.278 25.279 27.740 -0.304 0.000 2.047 87 C HN 0.501 nan 8.230 nan 0.000 0.448 88 P HA -0.114 nan 4.420 nan 0.000 0.218 88 P C 1.470 178.750 177.300 -0.034 0.000 1.148 88 P CA 1.645 64.712 63.100 -0.055 0.000 0.822 88 P CB -0.320 31.357 31.700 -0.039 0.000 0.784 89 I N -1.006 119.539 120.570 -0.041 0.000 2.202 89 I HA -0.215 3.959 4.170 0.006 0.000 0.242 89 I C 2.524 178.640 176.117 -0.001 0.000 1.091 89 I CA 0.956 62.249 61.300 -0.012 0.000 1.368 89 I CB -0.759 37.235 38.000 -0.011 0.000 1.058 89 I HN -0.079 nan 8.210 nan 0.000 0.410 90 L N 1.146 122.358 121.223 -0.018 0.000 2.017 90 L HA -0.237 4.107 4.340 0.006 0.000 0.208 90 L C 1.959 178.822 176.870 -0.013 0.000 1.073 90 L CA 2.005 56.842 54.840 -0.005 0.000 0.745 90 L CB -0.902 41.166 42.059 0.015 0.000 0.894 90 L HN 0.170 nan 8.230 nan 0.000 0.432 91 D N -0.125 120.265 120.400 -0.017 0.000 2.133 91 D HA -0.233 4.411 4.640 0.006 0.000 0.192 91 D C 2.096 178.415 176.300 0.032 0.000 1.001 91 D CA 1.638 55.634 54.000 -0.006 0.000 0.844 91 D CB -0.145 40.652 40.800 -0.005 0.000 0.944 91 D HN 0.491 nan 8.370 nan 0.000 0.447 92 E N 0.161 120.400 120.200 0.064 0.000 2.110 92 E HA -0.100 4.254 4.350 0.006 0.000 0.193 92 E C 2.380 179.085 176.600 0.175 0.000 0.988 92 E CA 0.359 56.863 56.400 0.174 0.000 0.804 92 E CB 0.005 29.782 29.700 0.129 0.000 0.745 92 E HN 0.170 nan 8.360 nan 0.000 0.458 93 V N 1.643 121.596 119.914 0.065 0.000 2.295 93 V HA -0.239 3.885 4.120 0.006 0.000 0.246 93 V C 2.364 178.424 176.094 -0.056 0.000 1.049 93 V CA 1.411 63.718 62.300 0.011 0.000 1.024 93 V CB -0.377 31.444 31.823 -0.004 0.000 0.648 93 V HN 0.233 nan 8.190 nan 0.000 0.447 94 I N -0.374 120.158 120.570 -0.063 0.000 2.493 94 I HA -0.239 3.935 4.170 0.006 0.000 0.254 94 I C 2.131 178.176 176.117 -0.119 0.000 1.160 94 I CA 1.464 62.702 61.300 -0.103 0.000 1.445 94 I CB -0.247 37.689 38.000 -0.108 0.000 1.086 94 I HN 0.307 nan 8.210 nan 0.000 0.433 95 M N 0.273 119.808 119.600 -0.108 0.000 2.682 95 M HA 0.141 4.625 4.480 0.006 0.000 0.235 95 M C 1.273 177.273 176.300 -0.500 0.000 1.114 95 M CA 0.777 55.955 55.300 -0.204 0.000 1.053 95 M CB -0.057 32.507 32.600 -0.061 0.000 1.599 95 M HN 0.409 nan 8.290 nan 0.000 0.520 96 G N 0.037 108.593 108.800 -0.407 0.000 2.130 96 G HA2 -0.235 3.729 3.960 0.006 0.000 0.216 96 G HA3 -0.235 3.729 3.960 0.006 0.000 0.216 96 G C -0.470 174.141 174.900 -0.481 0.000 0.999 96 G CA -0.541 44.314 45.100 -0.408 0.000 0.686 96 G HN 0.435 nan 8.290 nan 0.000 0.515 97 Y N 0.407 120.686 120.300 -0.035 0.000 2.403 97 Y HA 0.615 5.169 4.550 0.006 0.000 0.323 97 Y C 0.741 176.620 175.900 -0.036 0.000 1.226 97 Y CA -1.530 56.552 58.100 -0.030 0.000 1.235 97 Y CB 0.689 39.135 38.460 -0.023 0.000 1.248 97 Y HN 0.067 nan 8.280 nan 0.000 0.489 98 N N 0.598 119.380 118.700 0.137 0.000 2.518 98 N HA 0.443 5.187 4.740 0.006 0.000 0.283 98 N C -1.220 174.327 175.510 0.061 0.000 1.119 98 N CA -0.115 52.971 53.050 0.060 0.000 0.983 98 N CB 1.209 39.714 38.487 0.030 0.000 1.139 98 N HN 0.503 nan 8.380 nan 0.000 0.465 99 C N 0.156 119.473 119.300 0.029 0.000 2.888 99 C HA 0.637 5.101 4.460 0.006 0.000 0.308 99 C C -0.120 174.860 174.990 -0.017 0.000 1.213 99 C CA -0.560 58.470 59.018 0.019 0.000 1.461 99 C CB 1.993 29.749 27.740 0.027 0.000 1.934 99 C HN 0.614 nan 8.230 nan 0.000 0.474 100 T N 2.584 117.119 114.554 -0.033 0.000 2.921 100 T HA 0.621 4.975 4.350 0.006 0.000 0.297 100 T C -0.876 173.760 174.700 -0.107 0.000 1.013 100 T CA -0.158 61.866 62.100 -0.128 0.000 0.990 100 T CB 0.794 69.537 68.868 -0.210 0.000 1.023 100 T HN 0.462 nan 8.240 nan 0.000 0.447 101 I N 3.263 123.752 120.570 -0.135 0.000 2.378 101 I HA 0.509 4.683 4.170 0.006 0.000 0.291 101 I C -0.842 175.194 176.117 -0.135 0.000 0.992 101 I CA -0.783 60.485 61.300 -0.053 0.000 1.154 101 I CB 1.209 39.211 38.000 0.003 0.000 1.315 101 I HN 0.481 nan 8.210 nan 0.000 0.448 102 F N 3.964 123.962 119.950 0.080 0.000 2.425 102 F HA 0.697 5.227 4.527 0.006 0.000 0.331 102 F C 0.544 176.405 175.800 0.101 0.000 1.085 102 F CA -0.605 57.456 58.000 0.102 0.000 1.028 102 F CB 1.669 40.748 39.000 0.132 0.000 1.177 102 F HN 0.416 nan 8.300 nan 0.000 0.487 103 A N 3.108 126.113 122.820 0.307 0.000 2.288 103 A HA 0.626 4.950 4.320 0.006 0.000 0.320 103 A C -1.970 175.759 177.584 0.243 0.000 1.217 103 A CA -0.503 51.662 52.037 0.213 0.000 0.840 103 A CB 0.389 19.461 19.000 0.121 0.000 1.179 103 A HN 0.734 nan 8.150 nan 0.000 0.504 104 Y N 1.494 121.835 120.300 0.069 0.000 2.406 104 Y HA 0.623 5.177 4.550 0.007 0.000 0.340 104 Y C 0.149 176.017 175.900 -0.052 0.000 0.975 104 Y CA 0.427 58.526 58.100 -0.002 0.000 1.056 104 Y CB 1.999 40.448 38.460 -0.019 0.000 1.210 104 Y HN 1.336 nan 8.280 nan 0.000 0.448 105 G N 4.351 112.784 108.800 -0.611 0.000 2.328 105 G HA2 0.229 4.192 3.960 0.006 0.000 0.299 105 G HA3 0.229 4.192 3.960 0.006 0.000 0.299 105 G C -1.981 172.715 174.900 -0.339 0.000 1.435 105 G CA -0.929 43.973 45.100 -0.330 0.000 0.865 105 G HN 0.867 nan 8.290 nan 0.000 0.601 106 Q N -0.137 119.534 119.800 -0.215 0.000 2.394 106 Q HA 0.523 4.867 4.340 0.006 0.000 0.248 106 Q C 0.131 176.051 176.000 -0.132 0.000 0.992 106 Q CA 0.119 55.818 55.803 -0.173 0.000 0.888 106 Q CB 0.487 29.157 28.738 -0.112 0.000 1.257 106 Q HN 0.411 nan 8.270 nan 0.000 0.462 107 T N 1.939 116.422 114.554 -0.118 0.000 2.923 107 T HA 0.251 4.605 4.350 0.006 0.000 0.304 107 T C 1.113 175.776 174.700 -0.063 0.000 1.044 107 T CA 1.149 63.198 62.100 -0.085 0.000 1.141 107 T CB 0.077 68.901 68.868 -0.073 0.000 1.023 107 T HN 1.015 nan 8.240 nan 0.000 0.533 108 G N 2.162 110.932 108.800 -0.049 0.000 2.232 108 G HA2 -0.313 3.651 3.960 0.006 0.000 0.226 108 G HA3 -0.313 3.651 3.960 0.006 0.000 0.226 108 G C 0.921 175.789 174.900 -0.052 0.000 0.996 108 G CA 0.657 45.732 45.100 -0.042 0.000 0.626 108 G HN 1.041 nan 8.290 nan 0.000 0.509 109 T N -1.862 112.657 114.554 -0.058 0.000 3.069 109 T HA 0.492 4.845 4.350 0.006 0.000 0.252 109 T C 2.028 176.696 174.700 -0.053 0.000 1.053 109 T CA 1.545 63.606 62.100 -0.065 0.000 0.964 109 T CB 0.709 69.537 68.868 -0.067 0.000 1.005 109 T HN 2.195 nan 8.240 nan 0.000 0.532 110 G N 1.583 110.370 108.800 -0.023 0.000 2.154 110 G HA2 -0.226 3.738 3.960 0.006 0.000 0.186 110 G HA3 -0.226 3.738 3.960 0.006 0.000 0.186 110 G C 0.777 175.726 174.900 0.082 0.000 1.000 110 G CA 0.149 45.274 45.100 0.041 0.000 0.664 110 G HN 0.484 nan 8.290 nan 0.000 0.513 111 K N -0.170 120.250 120.400 0.034 0.000 2.020 111 K HA -0.113 4.211 4.320 0.006 0.000 0.212 111 K C 2.478 179.108 176.600 0.050 0.000 1.050 111 K CA 2.056 58.364 56.287 0.036 0.000 0.929 111 K CB -0.324 32.178 32.500 0.003 0.000 0.714 111 K HN 0.339 nan 8.250 nan 0.000 0.443 112 T N 0.742 115.328 114.554 0.053 0.000 2.896 112 T HA -0.076 4.278 4.350 0.006 0.000 0.263 112 T C 1.440 176.169 174.700 0.048 0.000 1.050 112 T CA 0.684 62.809 62.100 0.041 0.000 1.140 112 T CB -0.273 68.618 68.868 0.037 0.000 0.877 112 T HN 0.170 nan 8.240 nan 0.000 0.457 113 F N 2.287 122.219 119.950 -0.029 0.000 2.095 113 F HA -0.204 4.327 4.527 0.006 0.000 0.298 113 F C 2.411 178.187 175.800 -0.041 0.000 1.104 113 F CA 1.483 59.464 58.000 -0.031 0.000 1.232 113 F CB -0.665 38.318 39.000 -0.028 0.000 0.987 113 F HN 0.069 nan 8.300 nan 0.000 0.475 114 T N 0.743 115.355 114.554 0.097 0.000 2.737 114 T HA -0.180 4.173 4.350 0.006 0.000 0.265 114 T C 1.997 176.646 174.700 -0.086 0.000 1.038 114 T CA 1.667 63.765 62.100 -0.004 0.000 1.144 114 T CB -0.177 68.713 68.868 0.037 0.000 0.866 114 T HN 0.143 nan 8.240 nan 0.000 0.434 115 M N 0.724 120.289 119.600 -0.059 0.000 2.236 115 M HA 0.101 4.584 4.480 0.006 0.000 0.266 115 M C 1.895 178.110 176.300 -0.142 0.000 1.070 115 M CA 1.463 56.716 55.300 -0.078 0.000 1.137 115 M CB -0.723 31.853 32.600 -0.039 0.000 1.378 115 M HN 0.362 nan 8.290 nan 0.000 0.426 116 E N -0.889 119.221 120.200 -0.150 0.000 2.288 116 E HA 0.333 4.686 4.350 0.006 0.000 0.200 116 E C 0.901 177.367 176.600 -0.223 0.000 0.880 116 E CA 0.327 56.620 56.400 -0.177 0.000 0.971 116 E CB 0.420 30.046 29.700 -0.122 0.000 0.954 116 E HN 0.447 nan 8.360 nan 0.000 0.489 117 G N 1.529 110.145 108.800 -0.306 0.000 2.804 117 G HA2 -0.269 3.695 3.960 0.006 0.000 0.230 117 G HA3 -0.269 3.695 3.960 0.006 0.000 0.230 117 G C -0.492 174.283 174.900 -0.208 0.000 1.386 117 G CA 0.094 44.916 45.100 -0.464 0.000 0.875 117 G HN 0.216 nan 8.290 nan 0.000 0.557 118 E N -0.745 119.353 120.200 -0.169 0.000 2.431 118 E HA 0.704 5.057 4.350 0.006 0.000 0.268 118 E C -0.254 176.362 176.600 0.028 0.000 0.953 118 E CA -1.196 55.203 56.400 -0.001 0.000 0.810 118 E CB 0.998 30.756 29.700 0.098 0.000 1.369 118 E HN 0.417 nan 8.360 nan 0.000 0.440 119 R N 0.459 121.007 120.500 0.082 0.000 2.368 119 R HA 0.429 4.772 4.340 0.006 0.000 0.302 119 R C -0.632 175.736 176.300 0.114 0.000 1.002 119 R CA -0.632 55.531 56.100 0.105 0.000 0.929 119 R CB 1.299 31.675 30.300 0.127 0.000 1.073 119 R HN 0.419 nan 8.270 nan 0.000 0.464 120 S N 4.777 120.560 115.700 0.139 0.000 2.537 120 S HA 0.119 4.593 4.470 0.006 0.000 0.286 120 S C -1.902 172.783 174.600 0.142 0.000 1.299 120 S CA -0.711 57.597 58.200 0.180 0.000 1.067 120 S CB 0.175 63.586 63.200 0.352 0.000 0.864 120 S HN 0.351 nan 8.310 nan 0.000 0.494 121 P HA 0.001 nan 4.420 nan 0.000 0.267 121 P C 0.328 177.658 177.300 0.050 0.000 1.195 121 P CA 0.156 63.300 63.100 0.073 0.000 0.773 121 P CB 0.156 31.893 31.700 0.062 0.000 0.837 122 N N 1.018 119.739 118.700 0.034 0.000 2.754 122 N HA -0.206 4.538 4.740 0.006 0.000 0.248 122 N C -0.390 175.118 175.510 -0.003 0.000 1.093 122 N CA 1.283 54.340 53.050 0.012 0.000 0.699 122 N CB -1.657 36.830 38.487 0.001 0.000 1.016 122 N HN 0.639 nan 8.380 nan 0.000 0.552 123 E N -1.525 118.683 120.200 0.013 0.000 2.403 123 E HA -0.350 4.004 4.350 0.006 0.000 0.241 123 E C 0.798 177.372 176.600 -0.044 0.000 1.201 123 E CA 0.965 57.366 56.400 0.003 0.000 0.721 123 E CB -1.028 28.670 29.700 -0.003 0.000 1.245 123 E HN 0.759 nan 8.360 nan 0.000 0.392 124 E N -0.393 119.762 120.200 -0.074 0.000 2.058 124 E HA -0.173 4.181 4.350 0.006 0.000 0.194 124 E C 0.202 176.569 176.600 -0.388 0.000 0.997 124 E CA 1.329 57.565 56.400 -0.273 0.000 0.801 124 E CB 0.203 29.685 29.700 -0.363 0.000 0.746 124 E HN 0.392 nan 8.360 nan 0.000 0.450 125 Y N -0.222 120.056 120.300 -0.036 0.000 2.567 125 Y HA 0.231 4.784 4.550 0.006 0.000 0.333 125 Y C 0.685 176.535 175.900 -0.083 0.000 1.106 125 Y CA -0.831 57.231 58.100 -0.063 0.000 1.157 125 Y CB 1.450 39.869 38.460 -0.068 0.000 1.277 125 Y HN -0.099 nan 8.280 nan 0.000 0.490 126 T N -1.759 112.826 114.554 0.051 0.000 2.754 126 T HA -0.021 4.333 4.350 0.006 0.000 0.286 126 T C 1.143 175.786 174.700 -0.096 0.000 0.997 126 T CA -0.545 61.514 62.100 -0.068 0.000 0.982 126 T CB 0.493 69.257 68.868 -0.173 0.000 1.027 126 T HN 0.935 nan 8.240 nan 0.000 0.529 127 W N 1.468 122.619 121.300 -0.249 0.000 2.379 127 W HA -0.116 4.548 4.660 0.008 0.000 0.307 127 W C 1.467 177.883 176.519 -0.172 0.000 1.200 127 W CA 1.431 58.624 57.345 -0.253 0.000 1.297 127 W CB -0.894 28.279 29.460 -0.477 0.000 1.140 127 W HN 0.923 nan 8.180 nan 0.000 0.507 128 E N 0.631 120.078 120.200 -1.255 0.000 2.338 128 E HA -0.176 4.178 4.350 0.006 0.000 0.197 128 E C 1.510 177.680 176.600 -0.716 0.000 1.007 128 E CA 1.347 56.928 56.400 -1.364 0.000 0.849 128 E CB -0.514 28.210 29.700 -1.627 0.000 0.774 128 E HN 0.482 nan 8.360 nan 0.000 0.506 129 E N 0.738 120.664 120.200 -0.456 0.000 2.472 129 E HA 0.006 4.359 4.350 0.006 0.000 0.196 129 E C -0.038 176.334 176.600 -0.380 0.000 1.033 129 E CA -0.234 55.985 56.400 -0.302 0.000 0.886 129 E CB 0.326 29.964 29.700 -0.102 0.000 0.944 129 E HN 0.145 nan 8.360 nan 0.000 0.492 130 D N 1.429 121.624 120.400 -0.341 0.000 2.401 130 D HA 0.002 4.645 4.640 0.006 0.000 0.254 130 D C -1.753 174.286 176.300 -0.435 0.000 1.192 130 D CA -1.774 51.959 54.000 -0.445 0.000 0.885 130 D CB 1.378 42.097 40.800 -0.135 0.000 1.147 130 D HN -0.085 nan 8.370 nan 0.000 0.478 131 P HA -0.028 nan 4.420 nan 0.000 0.225 131 P C 1.317 178.500 177.300 -0.194 0.000 1.148 131 P CA 0.652 63.554 63.100 -0.329 0.000 0.779 131 P CB 0.343 31.862 31.700 -0.302 0.000 0.780 132 L N -1.954 119.161 121.223 -0.180 0.000 2.567 132 L HA 0.210 4.553 4.340 0.006 0.000 0.225 132 L C 1.026 177.731 176.870 -0.274 0.000 1.119 132 L CA -0.454 54.297 54.840 -0.150 0.000 0.871 132 L CB -0.587 41.455 42.059 -0.028 0.000 1.036 132 L HN -0.125 nan 8.230 nan 0.000 0.459 133 A N 0.620 123.319 122.820 -0.202 0.000 2.587 133 A HA 0.349 4.672 4.320 0.006 0.000 0.235 133 A C 0.763 178.192 177.584 -0.258 0.000 1.044 133 A CA 0.812 52.740 52.037 -0.182 0.000 0.754 133 A CB -0.094 18.839 19.000 -0.111 0.000 0.968 133 A HN 0.308 nan 8.150 nan 0.000 0.509 134 G N 0.314 108.957 108.800 -0.262 0.000 2.671 134 G HA2 0.465 4.429 3.960 0.006 0.000 0.275 134 G HA3 0.465 4.429 3.960 0.006 0.000 0.275 134 G C 0.903 175.686 174.900 -0.195 0.000 1.368 134 G CA -0.361 44.582 45.100 -0.261 0.000 1.044 134 G HN 0.612 nan 8.290 nan 0.000 0.543 135 I N -0.329 120.156 120.570 -0.142 0.000 2.226 135 I HA -0.153 4.021 4.170 0.006 0.000 0.245 135 I C 2.600 178.643 176.117 -0.122 0.000 1.100 135 I CA 1.019 62.278 61.300 -0.070 0.000 1.374 135 I CB -0.142 37.852 38.000 -0.011 0.000 1.057 135 I HN 0.347 nan 8.210 nan 0.000 0.413 136 I N 0.895 121.342 120.570 -0.204 0.000 2.142 136 I HA -0.183 3.991 4.170 0.006 0.000 0.240 136 I C -0.332 175.646 176.117 -0.232 0.000 1.078 136 I CA 1.526 62.632 61.300 -0.323 0.000 1.343 136 I CB -1.557 36.067 38.000 -0.627 0.000 1.046 136 I HN 0.177 nan 8.210 nan 0.000 0.405 137 P HA -0.131 nan 4.420 nan 0.000 0.217 137 P C 1.468 178.834 177.300 0.111 0.000 1.151 137 P CA 1.459 64.556 63.100 -0.004 0.000 0.828 137 P CB -0.178 31.573 31.700 0.086 0.000 0.788 138 R N -0.471 119.965 120.500 -0.106 0.000 2.083 138 R HA -0.088 4.256 4.340 0.006 0.000 0.237 138 R C 2.452 178.621 176.300 -0.218 0.000 1.137 138 R CA 2.179 58.068 56.100 -0.352 0.000 0.951 138 R CB -1.338 28.398 30.300 -0.941 0.000 0.851 138 R HN 0.190 nan 8.270 nan 0.000 0.434 139 T N 1.407 115.898 114.554 -0.105 0.000 2.684 139 T HA -0.118 4.236 4.350 0.006 0.000 0.267 139 T C 1.701 176.470 174.700 0.116 0.000 1.036 139 T CA 1.043 63.194 62.100 0.084 0.000 1.148 139 T CB -0.143 68.778 68.868 0.089 0.000 0.863 139 T HN -0.015 nan 8.240 nan 0.000 0.436 140 L N 0.716 122.022 121.223 0.139 0.000 2.017 140 L HA -0.062 4.281 4.340 0.006 0.000 0.208 140 L C 2.329 179.431 176.870 0.386 0.000 1.073 140 L CA 1.661 56.641 54.840 0.233 0.000 0.745 140 L CB -1.365 40.843 42.059 0.248 0.000 0.894 140 L HN 0.447 nan 8.230 nan 0.000 0.432 141 H N -0.403 118.872 119.070 0.340 0.000 2.319 141 H HA -0.179 4.381 4.556 0.006 0.000 0.297 141 H C 1.970 177.446 175.328 0.248 0.000 1.097 141 H CA 1.826 58.086 56.048 0.352 0.000 1.285 141 H CB 0.429 30.317 29.762 0.210 0.000 1.368 141 H HN 0.333 nan 8.280 nan 0.000 0.495 142 Q N 0.485 120.397 119.800 0.186 0.000 2.167 142 Q HA -0.059 4.285 4.340 0.006 0.000 0.202 142 Q C 2.804 178.815 176.000 0.018 0.000 0.970 142 Q CA 0.640 56.513 55.803 0.117 0.000 0.855 142 Q CB -0.203 28.666 28.738 0.218 0.000 0.911 142 Q HN 0.590 nan 8.270 nan 0.000 0.438 143 I N 0.049 120.601 120.570 -0.029 0.000 2.248 143 I HA -0.289 3.884 4.170 0.006 0.000 0.248 143 I C 1.742 177.645 176.117 -0.358 0.000 1.107 143 I CA 1.279 62.438 61.300 -0.234 0.000 1.373 143 I CB -0.284 37.522 38.000 -0.324 0.000 1.055 143 I HN 0.069 nan 8.210 nan 0.000 0.418 144 F N 0.644 120.578 119.950 -0.026 0.000 2.259 144 F HA -0.131 4.400 4.527 0.006 0.000 0.298 144 F C 2.429 178.203 175.800 -0.044 0.000 1.088 144 F CA 0.971 58.995 58.000 0.040 0.000 1.358 144 F CB -0.435 38.622 39.000 0.096 0.000 1.040 144 F HN -0.036 nan 8.300 nan 0.000 0.505 145 E N 0.755 120.981 120.200 0.042 0.000 2.001 145 E HA -0.149 4.205 4.350 0.006 0.000 0.193 145 E C 2.089 178.669 176.600 -0.033 0.000 0.994 145 E CA 1.270 57.671 56.400 0.002 0.000 0.815 145 E CB -0.257 29.438 29.700 -0.009 0.000 0.770 145 E HN 0.117 nan 8.360 nan 0.000 0.453 146 K N -0.437 119.923 120.400 -0.067 0.000 2.189 146 K HA -0.176 4.148 4.320 0.006 0.000 0.207 146 K C 0.833 177.341 176.600 -0.154 0.000 1.046 146 K CA 0.859 57.090 56.287 -0.094 0.000 0.928 146 K CB -0.057 32.382 32.500 -0.101 0.000 0.720 146 K HN 0.051 nan 8.250 nan 0.000 0.458 147 L N 0.044 121.108 121.223 -0.266 0.000 2.818 147 L HA 0.048 4.391 4.340 0.006 0.000 0.243 147 L C 1.655 178.448 176.870 -0.129 0.000 1.185 147 L CA 0.813 55.415 54.840 -0.396 0.000 0.988 147 L CB 0.111 41.508 42.059 -1.103 0.000 1.292 147 L HN 0.004 nan 8.230 nan 0.000 0.519 148 T N 0.308 114.862 114.554 -0.000 0.000 2.788 148 T HA -0.108 4.246 4.350 0.006 0.000 0.268 148 T C 0.740 175.515 174.700 0.126 0.000 1.044 148 T CA 1.936 64.109 62.100 0.123 0.000 1.139 148 T CB 0.036 68.964 68.868 0.100 0.000 0.867 148 T HN 0.531 nan 8.240 nan 0.000 0.454 149 D N -0.208 120.235 120.400 0.071 0.000 3.120 149 D HA 0.057 4.701 4.640 0.006 0.000 0.331 149 D C 0.309 176.635 176.300 0.042 0.000 1.595 149 D CA -0.379 53.662 54.000 0.067 0.000 0.771 149 D CB -1.406 39.429 40.800 0.057 0.000 1.274 149 D HN 0.417 nan 8.370 nan 0.000 0.503 150 N N 0.818 119.536 118.700 0.030 0.000 2.280 150 N HA 0.178 4.922 4.740 0.006 0.000 0.192 150 N C 1.502 177.023 175.510 0.019 0.000 1.109 150 N CA 0.750 53.806 53.050 0.011 0.000 0.855 150 N CB 0.381 38.858 38.487 -0.017 0.000 0.974 150 N HN 0.392 nan 8.380 nan 0.000 0.482 151 G N -0.728 108.095 108.800 0.039 0.000 2.232 151 G HA2 -0.233 3.730 3.960 0.006 0.000 0.226 151 G HA3 -0.233 3.730 3.960 0.006 0.000 0.226 151 G C -0.135 174.796 174.900 0.052 0.000 0.996 151 G CA 0.283 45.407 45.100 0.040 0.000 0.626 151 G HN 0.428 nan 8.290 nan 0.000 0.509 152 T N 2.372 116.959 114.554 0.056 0.000 2.739 152 T HA 0.488 4.842 4.350 0.006 0.000 0.298 152 T C 0.153 174.964 174.700 0.185 0.000 0.929 152 T CA -0.083 62.062 62.100 0.075 0.000 1.014 152 T CB 1.401 70.278 68.868 0.016 0.000 0.914 152 T HN 0.407 nan 8.240 nan 0.000 0.509 153 E N 2.707 123.008 120.200 0.168 0.000 2.354 153 E HA 0.487 4.841 4.350 0.006 0.000 0.269 153 E C -0.397 176.372 176.600 0.281 0.000 1.036 153 E CA -0.336 56.186 56.400 0.204 0.000 0.876 153 E CB 0.633 30.387 29.700 0.091 0.000 1.009 153 E HN 0.663 nan 8.360 nan 0.000 0.416 154 F N -0.756 119.210 119.950 0.027 0.000 2.645 154 F HA 0.613 5.144 4.527 0.006 0.000 0.310 154 F C -0.936 174.888 175.800 0.041 0.000 1.102 154 F CA -1.046 56.967 58.000 0.022 0.000 0.952 154 F CB 1.317 40.304 39.000 -0.021 0.000 1.326 154 F HN 0.287 nan 8.300 nan 0.000 0.456 155 S N 1.135 116.875 115.700 0.067 0.000 2.536 155 S HA 0.840 5.314 4.470 0.006 0.000 0.287 155 S C -1.628 173.049 174.600 0.129 0.000 1.101 155 S CA -0.720 57.468 58.200 -0.019 0.000 0.950 155 S CB 1.692 64.885 63.200 -0.012 0.000 1.056 155 S HN 0.815 nan 8.310 nan 0.000 0.481 156 V N 2.657 122.620 119.914 0.083 0.000 2.384 156 V HA 0.533 4.657 4.120 0.006 0.000 0.287 156 V C -0.247 175.885 176.094 0.063 0.000 1.020 156 V CA -0.557 61.796 62.300 0.089 0.000 0.850 156 V CB 1.156 33.017 31.823 0.063 0.000 0.987 156 V HN 0.908 nan 8.190 nan 0.000 0.436 157 K N 3.313 123.753 120.400 0.067 0.000 2.292 157 K HA 0.767 5.091 4.320 0.006 0.000 0.257 157 K C -0.772 175.833 176.600 0.008 0.000 0.940 157 K CA -0.649 55.656 56.287 0.030 0.000 0.811 157 K CB 2.436 34.967 32.500 0.052 0.000 1.120 157 K HN 0.634 nan 8.250 nan 0.000 0.428 158 V N -0.689 119.204 119.914 -0.034 0.000 2.769 158 V HA 0.807 4.931 4.120 0.006 0.000 0.312 158 V C -0.490 175.456 176.094 -0.248 0.000 1.058 158 V CA -0.607 61.602 62.300 -0.152 0.000 0.952 158 V CB 1.634 33.370 31.823 -0.144 0.000 1.019 158 V HN 0.838 nan 8.190 nan 0.000 0.445 159 S N 3.534 118.997 115.700 -0.395 0.000 2.546 159 S HA 0.833 5.307 4.470 0.006 0.000 0.274 159 S C -1.273 173.046 174.600 -0.468 0.000 1.121 159 S CA -0.735 57.274 58.200 -0.319 0.000 0.887 159 S CB 1.820 64.921 63.200 -0.164 0.000 1.094 159 S HN 1.593 nan 8.310 nan 0.000 0.474 160 L N 2.497 123.545 121.223 -0.291 0.000 2.427 160 L HA 0.665 5.009 4.340 0.006 0.000 0.264 160 L C -1.653 175.195 176.870 -0.036 0.000 0.989 160 L CA -0.642 54.080 54.840 -0.196 0.000 0.865 160 L CB 1.300 43.258 42.059 -0.170 0.000 1.209 160 L HN 0.845 nan 8.230 nan 0.000 0.430 161 L N 4.296 125.517 121.223 -0.003 0.000 2.295 161 L HA 0.628 4.972 4.340 0.006 0.000 0.285 161 L C -0.560 176.384 176.870 0.122 0.000 1.035 161 L CA 0.367 55.241 54.840 0.057 0.000 0.806 161 L CB 1.206 43.281 42.059 0.026 0.000 1.214 161 L HN 0.665 nan 8.230 nan 0.000 0.426 162 E N 5.421 125.743 120.200 0.203 0.000 2.312 162 E HA 0.551 4.905 4.350 0.006 0.000 0.267 162 E C -1.293 175.513 176.600 0.343 0.000 0.894 162 E CA -0.731 55.825 56.400 0.260 0.000 0.773 162 E CB 2.652 32.532 29.700 0.299 0.000 1.241 162 E HN 0.481 nan 8.360 nan 0.000 0.432 163 I N 1.912 122.675 120.570 0.322 0.000 2.436 163 I HA 0.378 4.551 4.170 0.006 0.000 0.289 163 I C -1.306 175.038 176.117 0.378 0.000 1.010 163 I CA -0.995 60.512 61.300 0.345 0.000 1.098 163 I CB 1.218 39.380 38.000 0.271 0.000 1.266 163 I HN 0.506 nan 8.210 nan 0.000 0.434 164 Y N 5.955 126.444 120.300 0.315 0.000 2.332 164 Y HA 0.292 4.846 4.550 0.005 0.000 0.325 164 Y C 0.268 176.307 175.900 0.232 0.000 1.054 164 Y CA -0.817 57.401 58.100 0.197 0.000 1.119 164 Y CB 1.270 39.853 38.460 0.206 0.000 1.168 164 Y HN 0.739 nan 8.280 nan 0.000 0.439 165 N N 3.951 122.435 118.700 -0.361 0.000 2.725 165 N HA -0.216 4.528 4.740 0.006 0.000 0.249 165 N C -0.354 175.175 175.510 0.032 0.000 1.103 165 N CA 1.378 54.318 53.050 -0.183 0.000 0.707 165 N CB -0.381 38.028 38.487 -0.129 0.000 1.043 165 N HN 0.767 nan 8.380 nan 0.000 0.553 166 E N -2.508 117.732 120.200 0.067 0.000 3.413 166 E HA -0.218 4.136 4.350 0.006 0.000 0.300 166 E C -0.675 175.964 176.600 0.064 0.000 0.891 166 E CA 1.433 57.871 56.400 0.064 0.000 1.050 166 E CB -1.468 28.250 29.700 0.029 0.000 1.534 166 E HN 0.785 nan 8.360 nan 0.000 0.436 167 E N -0.226 120.054 120.200 0.134 0.000 2.222 167 E HA 0.648 5.002 4.350 0.006 0.000 0.267 167 E C 0.211 176.750 176.600 -0.101 0.000 0.963 167 E CA -0.808 55.587 56.400 -0.007 0.000 0.837 167 E CB 1.460 31.183 29.700 0.038 0.000 1.183 167 E HN -0.020 nan 8.360 nan 0.000 0.403 168 L N 2.194 123.181 121.223 -0.394 0.000 2.329 168 L HA 0.549 4.892 4.340 0.006 0.000 0.279 168 L C -0.968 175.525 176.870 -0.629 0.000 1.014 168 L CA -0.642 54.020 54.840 -0.297 0.000 0.814 168 L CB 0.530 42.487 42.059 -0.169 0.000 1.257 168 L HN 0.431 nan 8.230 nan 0.000 0.424 169 F N 0.333 120.332 119.950 0.081 0.000 2.565 169 F HA 0.322 4.850 4.527 0.003 0.000 0.313 169 F C -0.100 175.727 175.800 0.045 0.000 1.091 169 F CA -0.862 57.175 58.000 0.063 0.000 0.915 169 F CB 1.897 40.953 39.000 0.092 0.000 1.208 169 F HN 0.331 nan 8.300 nan 0.000 0.453 170 D N 2.942 123.446 120.400 0.173 0.000 2.373 170 D HA 0.231 4.875 4.640 0.006 0.000 0.227 170 D C 0.044 176.396 176.300 0.087 0.000 1.091 170 D CA -0.106 53.947 54.000 0.087 0.000 0.840 170 D CB 1.112 41.934 40.800 0.037 0.000 1.060 170 D HN 0.409 nan 8.370 nan 0.000 0.502 171 L N 4.265 125.531 121.223 0.071 0.000 2.629 171 L HA 0.171 4.515 4.340 0.006 0.000 0.230 171 L C 1.227 178.102 176.870 0.008 0.000 1.151 171 L CA 0.318 55.186 54.840 0.047 0.000 0.924 171 L CB -0.067 42.038 42.059 0.076 0.000 1.137 171 L HN 0.558 nan 8.230 nan 0.000 0.457 172 L N -1.437 119.780 121.223 -0.010 0.000 2.840 172 L HA 0.160 4.503 4.340 0.006 0.000 0.249 172 L C 0.938 177.795 176.870 -0.022 0.000 1.119 172 L CA 0.074 54.897 54.840 -0.029 0.000 0.930 172 L CB 0.577 42.593 42.059 -0.072 0.000 1.295 172 L HN 0.247 nan 8.230 nan 0.000 0.534 173 N N 2.192 120.884 118.700 -0.012 0.000 2.402 173 N HA 0.092 4.836 4.740 0.006 0.000 0.252 173 N C -1.952 173.556 175.510 -0.005 0.000 1.118 173 N CA -1.249 51.797 53.050 -0.007 0.000 0.945 173 N CB 1.268 39.754 38.487 -0.001 0.000 1.147 173 N HN -0.065 nan 8.380 nan 0.000 0.495 174 P HA 0.130 nan 4.420 nan 0.000 0.257 174 P C 0.214 177.511 177.300 -0.004 0.000 1.281 174 P CA 0.073 63.169 63.100 -0.007 0.000 0.826 174 P CB 0.621 32.317 31.700 -0.008 0.000 1.237 175 S N -0.100 115.599 115.700 -0.001 0.000 2.321 175 S HA 0.026 4.499 4.470 0.006 0.000 0.188 175 S C 0.868 175.469 174.600 0.001 0.000 1.080 175 S CA 0.356 58.556 58.200 -0.000 0.000 1.198 175 S CB -0.916 62.285 63.200 0.002 0.000 0.926 175 S HN 0.262 nan 8.310 nan 0.000 0.426 176 S N 2.847 118.550 115.700 0.005 0.000 2.569 176 S HA 0.134 4.608 4.470 0.006 0.000 0.274 176 S C -0.237 174.369 174.600 0.009 0.000 1.353 176 S CA -0.610 57.595 58.200 0.008 0.000 1.023 176 S CB 0.021 63.229 63.200 0.013 0.000 0.876 176 S HN 0.626 nan 8.310 nan 0.000 0.540 177 D N 0.065 120.471 120.400 0.011 0.000 2.385 177 D HA 0.180 4.824 4.640 0.006 0.000 0.254 177 D C 1.512 177.827 176.300 0.025 0.000 1.053 177 D CA -0.858 53.145 54.000 0.004 0.000 0.992 177 D CB 1.180 41.974 40.800 -0.010 0.000 1.145 177 D HN 0.304 nan 8.370 nan 0.000 0.523 178 V N 1.201 121.114 119.914 -0.002 0.000 2.278 178 V HA -0.304 3.820 4.120 0.006 0.000 0.251 178 V C 2.451 178.623 176.094 0.129 0.000 1.062 178 V CA 2.712 65.016 62.300 0.007 0.000 1.038 178 V CB -1.589 30.148 31.823 -0.143 0.000 0.646 178 V HN 0.753 nan 8.190 nan 0.000 0.447 179 S N -0.731 115.014 115.700 0.075 0.000 2.607 179 S HA -0.021 4.452 4.470 0.006 0.000 0.224 179 S C 0.661 175.432 174.600 0.285 0.000 0.969 179 S CA 0.109 58.423 58.200 0.190 0.000 0.927 179 S CB -0.691 62.540 63.200 0.052 0.000 0.772 179 S HN 0.747 nan 8.310 nan 0.000 0.533 180 E N 2.096 122.400 120.200 0.175 0.000 2.265 180 E HA 0.175 4.528 4.350 0.006 0.000 0.272 180 E C -0.143 176.458 176.600 0.002 0.000 1.067 180 E CA -0.111 56.339 56.400 0.084 0.000 0.900 180 E CB 0.490 30.217 29.700 0.044 0.000 1.017 180 E HN 0.463 nan 8.360 nan 0.000 0.431 181 R N 2.699 123.126 120.500 -0.122 0.000 2.500 181 R HA 0.420 4.764 4.340 0.006 0.000 0.275 181 R C -0.003 176.164 176.300 -0.221 0.000 1.051 181 R CA -0.483 55.395 56.100 -0.370 0.000 1.088 181 R CB 0.758 30.821 30.300 -0.396 0.000 1.063 181 R HN 0.341 nan 8.270 nan 0.000 0.511 182 L N 1.323 122.394 121.223 -0.253 0.000 2.358 182 L HA 0.400 4.744 4.340 0.006 0.000 0.268 182 L C -0.050 176.711 176.870 -0.182 0.000 1.032 182 L CA -0.897 53.849 54.840 -0.155 0.000 0.805 182 L CB 1.476 43.461 42.059 -0.124 0.000 1.253 182 L HN 0.452 nan 8.230 nan 0.000 0.452 183 Q N 1.257 120.949 119.800 -0.180 0.000 2.345 183 Q HA 0.651 4.995 4.340 0.006 0.000 0.268 183 Q C -1.102 174.600 176.000 -0.497 0.000 1.054 183 Q CA -0.473 55.115 55.803 -0.359 0.000 0.835 183 Q CB 3.178 31.692 28.738 -0.372 0.000 1.339 183 Q HN 0.469 nan 8.270 nan 0.000 0.447 184 M N 2.253 121.443 119.600 -0.683 0.000 2.465 184 M HA 0.645 5.129 4.480 0.006 0.000 0.316 184 M C -1.865 173.984 176.300 -0.751 0.000 1.121 184 M CA -0.478 54.537 55.300 -0.474 0.000 0.934 184 M CB 1.234 33.689 32.600 -0.242 0.000 1.692 184 M HN 0.640 nan 8.290 nan 0.000 0.444 185 F N -0.040 119.905 119.950 -0.008 0.000 2.643 185 F HA 0.469 4.999 4.527 0.005 0.000 0.314 185 F C -0.322 175.475 175.800 -0.005 0.000 1.096 185 F CA -1.137 56.860 58.000 -0.005 0.000 0.953 185 F CB 0.866 39.863 39.000 -0.005 0.000 1.345 185 F HN 0.407 nan 8.300 nan 0.000 0.468 186 D N 0.736 121.261 120.400 0.208 0.000 2.399 186 D HA 0.023 4.667 4.640 0.006 0.000 0.241 186 D C -0.801 175.555 176.300 0.093 0.000 1.133 186 D CA 0.344 54.411 54.000 0.112 0.000 0.890 186 D CB 0.876 41.724 40.800 0.080 0.000 1.201 186 D HN 0.393 nan 8.370 nan 0.000 0.432 187 D N 1.340 121.772 120.400 0.054 0.000 2.313 187 D HA 0.154 4.798 4.640 0.006 0.000 0.239 187 D C -1.795 174.516 176.300 0.019 0.000 1.142 187 D CA -2.141 51.880 54.000 0.035 0.000 0.847 187 D CB 1.695 42.510 40.800 0.025 0.000 1.082 187 D HN -0.050 nan 8.370 nan 0.000 0.480 188 P HA -0.026 nan 4.420 nan 0.000 0.219 188 P C 0.601 177.902 177.300 0.002 0.000 1.150 188 P CA 0.863 63.965 63.100 0.003 0.000 0.814 188 P CB 0.241 31.936 31.700 -0.008 0.000 0.787 189 R N -1.093 119.408 120.500 0.001 0.000 2.313 189 R HA 0.196 4.540 4.340 0.006 0.000 0.199 189 R C 0.095 176.396 176.300 0.001 0.000 0.958 189 R CA 0.305 56.405 56.100 0.001 0.000 1.047 189 R CB -0.465 29.835 30.300 0.000 0.000 0.955 189 R HN 0.179 nan 8.270 nan 0.000 0.481 190 N N 0.284 118.985 118.700 0.002 0.000 2.493 190 N HA 0.096 4.840 4.740 0.006 0.000 0.279 190 N C -0.364 175.142 175.510 -0.006 0.000 1.082 190 N CA -0.484 52.564 53.050 -0.002 0.000 0.963 190 N CB 1.974 40.459 38.487 -0.002 0.000 1.627 190 N HN -0.196 nan 8.380 nan 0.000 0.499 191 K N 1.027 121.420 120.400 -0.012 0.000 2.137 191 K HA 0.162 4.486 4.320 0.006 0.000 0.202 191 K C 1.118 177.694 176.600 -0.041 0.000 1.052 191 K CA 0.780 57.056 56.287 -0.017 0.000 0.961 191 K CB 0.215 32.708 32.500 -0.011 0.000 0.741 191 K HN 0.411 nan 8.250 nan 0.000 0.452 192 R N 0.432 120.895 120.500 -0.061 0.000 2.363 192 R HA 0.102 4.446 4.340 0.006 0.000 0.236 192 R C 0.555 176.802 176.300 -0.088 0.000 0.966 192 R CA -0.037 55.996 56.100 -0.111 0.000 1.100 192 R CB 0.304 30.520 30.300 -0.139 0.000 1.125 192 R HN 0.016 nan 8.270 nan 0.000 0.514 193 G N -0.061 108.712 108.800 -0.045 0.000 2.537 193 G HA2 0.518 4.482 3.960 0.006 0.000 0.308 193 G HA3 0.518 4.482 3.960 0.006 0.000 0.308 193 G C -0.891 174.010 174.900 0.001 0.000 1.237 193 G CA -0.423 44.664 45.100 -0.022 0.000 0.968 193 G HN 0.025 nan 8.290 nan 0.000 0.481 194 V N -1.578 118.343 119.914 0.012 0.000 2.962 194 V HA 0.769 4.893 4.120 0.006 0.000 0.313 194 V C -0.659 175.467 176.094 0.053 0.000 1.099 194 V CA -1.216 61.106 62.300 0.037 0.000 0.971 194 V CB 1.759 33.593 31.823 0.019 0.000 1.028 194 V HN 0.645 nan 8.190 nan 0.000 0.430 195 I N 3.202 123.833 120.570 0.103 0.000 2.354 195 I HA 0.504 4.678 4.170 0.006 0.000 0.292 195 I C -0.747 175.459 176.117 0.148 0.000 0.989 195 I CA -0.352 61.021 61.300 0.122 0.000 1.188 195 I CB 1.750 39.837 38.000 0.145 0.000 1.342 195 I HN 0.510 nan 8.210 nan 0.000 0.457 196 I N 6.838 127.460 120.570 0.086 0.000 2.337 196 I HA 0.189 4.362 4.170 0.006 0.000 0.285 196 I C 0.366 176.531 176.117 0.080 0.000 1.041 196 I CA -0.385 60.946 61.300 0.052 0.000 1.199 196 I CB 0.758 38.760 38.000 0.002 0.000 1.370 196 I HN 0.439 nan 8.210 nan 0.000 0.470 197 K N 5.333 125.822 120.400 0.148 0.000 2.436 197 K HA 0.224 4.548 4.320 0.006 0.000 0.282 197 K C 1.157 177.797 176.600 0.066 0.000 1.044 197 K CA 1.079 57.454 56.287 0.148 0.000 1.028 197 K CB 0.099 32.766 32.500 0.279 0.000 0.919 197 K HN 0.914 nan 8.250 nan 0.000 0.474 198 G N 3.243 112.070 108.800 0.044 0.000 2.176 198 G HA2 -0.260 3.704 3.960 0.006 0.000 0.253 198 G HA3 -0.260 3.704 3.960 0.006 0.000 0.253 198 G C -0.186 174.720 174.900 0.009 0.000 0.979 198 G CA 0.048 45.161 45.100 0.022 0.000 0.641 198 G HN 0.579 nan 8.290 nan 0.000 0.530 199 L N 2.174 123.400 121.223 0.006 0.000 2.477 199 L HA 0.432 4.776 4.340 0.006 0.000 0.272 199 L C 0.661 177.524 176.870 -0.012 0.000 1.157 199 L CA -0.102 54.734 54.840 -0.006 0.000 0.889 199 L CB 0.318 42.372 42.059 -0.010 0.000 1.158 199 L HN 0.259 nan 8.230 nan 0.000 0.473 200 E N 4.893 125.082 120.200 -0.019 0.000 2.316 200 E HA 0.096 4.450 4.350 0.006 0.000 0.275 200 E C -0.668 175.906 176.600 -0.042 0.000 1.029 200 E CA -0.029 56.356 56.400 -0.024 0.000 0.871 200 E CB 0.622 30.309 29.700 -0.021 0.000 1.022 200 E HN 0.587 nan 8.360 nan 0.000 0.418 201 E N 3.419 123.598 120.200 -0.034 0.000 2.109 201 E HA 0.259 4.612 4.350 0.006 0.000 0.278 201 E C -0.279 176.299 176.600 -0.038 0.000 0.954 201 E CA -0.527 55.847 56.400 -0.043 0.000 0.779 201 E CB 1.167 30.855 29.700 -0.021 0.000 1.093 201 E HN 0.295 nan 8.360 nan 0.000 0.401 202 I N 2.698 123.237 120.570 -0.050 0.000 2.365 202 I HA 0.117 4.291 4.170 0.006 0.000 0.291 202 I C 0.548 176.634 176.117 -0.052 0.000 1.004 202 I CA -0.346 60.932 61.300 -0.037 0.000 1.311 202 I CB 1.206 39.189 38.000 -0.029 0.000 1.401 202 I HN 0.348 nan 8.210 nan 0.000 0.491 203 T N 6.205 120.702 114.554 -0.094 0.000 2.752 203 T HA 0.234 4.588 4.350 0.006 0.000 0.295 203 T C 0.325 174.839 174.700 -0.310 0.000 0.923 203 T CA -0.269 61.690 62.100 -0.235 0.000 1.112 203 T CB 0.531 69.194 68.868 -0.342 0.000 0.884 203 T HN 0.285 nan 8.240 nan 0.000 0.525 204 V N 5.674 125.513 119.914 -0.125 0.000 2.339 204 V HA 0.163 4.287 4.120 0.006 0.000 0.261 204 V C 0.719 176.844 176.094 0.053 0.000 1.058 204 V CA -0.441 61.880 62.300 0.036 0.000 0.897 204 V CB 0.161 32.140 31.823 0.259 0.000 1.052 204 V HN 0.927 nan 8.190 nan 0.000 0.480 205 H N 3.034 122.170 119.070 0.111 0.000 2.436 205 H HA 0.076 4.636 4.556 0.006 0.000 0.294 205 H C 0.938 176.254 175.328 -0.020 0.000 1.048 205 H CA 1.260 57.339 56.048 0.052 0.000 1.353 205 H CB 0.201 29.961 29.762 -0.003 0.000 1.414 205 H HN 0.840 nan 8.280 nan 0.000 0.536 206 N N -1.843 116.781 118.700 -0.126 0.000 3.106 206 N HA 0.064 4.807 4.740 0.006 0.000 0.253 206 N C 0.230 175.162 175.510 -0.963 0.000 1.506 206 N CA -0.911 51.748 53.050 -0.650 0.000 0.876 206 N CB 1.140 39.468 38.487 -0.266 0.000 1.452 206 N HN -0.233 nan 8.380 nan 0.000 0.542 207 K N -0.618 119.135 120.400 -1.077 0.000 2.209 207 K HA -0.068 4.256 4.320 0.006 0.000 0.204 207 K C -0.324 176.289 176.600 0.021 0.000 1.048 207 K CA 1.384 57.374 56.287 -0.496 0.000 0.940 207 K CB -0.439 31.908 32.500 -0.255 0.000 0.729 207 K HN 0.622 nan 8.250 nan 0.000 0.451 208 D N 0.643 121.034 120.400 -0.016 0.000 2.340 208 D HA -0.017 4.627 4.640 0.006 0.000 0.220 208 D C 0.689 177.051 176.300 0.104 0.000 1.039 208 D CA 0.352 54.429 54.000 0.129 0.000 0.866 208 D CB 0.401 41.251 40.800 0.084 0.000 0.913 208 D HN 0.405 nan 8.370 nan 0.000 0.523 209 E N -0.159 120.067 120.200 0.043 0.000 2.474 209 E HA 0.002 4.356 4.350 0.006 0.000 0.194 209 E C 2.014 178.633 176.600 0.031 0.000 1.041 209 E CA -0.128 56.304 56.400 0.054 0.000 0.874 209 E CB 0.738 30.486 29.700 0.080 0.000 0.914 209 E HN -0.015 nan 8.360 nan 0.000 0.498 210 V N 0.818 120.749 119.914 0.028 0.000 2.220 210 V HA -0.323 3.800 4.120 0.006 0.000 0.246 210 V C 1.965 177.895 176.094 -0.273 0.000 1.049 210 V CA 2.039 64.288 62.300 -0.085 0.000 1.003 210 V CB -0.559 31.203 31.823 -0.101 0.000 0.634 210 V HN 0.347 nan 8.190 nan 0.000 0.444 211 Y N 0.295 120.230 120.300 -0.609 0.000 2.128 211 Y HA -0.299 4.255 4.550 0.007 0.000 0.284 211 Y C 2.817 178.541 175.900 -0.293 0.000 1.154 211 Y CA 2.354 60.045 58.100 -0.681 0.000 1.149 211 Y CB -0.317 37.611 38.460 -0.887 0.000 0.976 211 Y HN 0.270 nan 8.280 nan 0.000 0.505 212 Q N -0.049 119.702 119.800 -0.082 0.000 2.124 212 Q HA -0.209 4.135 4.340 0.006 0.000 0.202 212 Q C 2.207 178.147 176.000 -0.100 0.000 0.977 212 Q CA 2.112 57.877 55.803 -0.065 0.000 0.850 212 Q CB -0.296 28.449 28.738 0.012 0.000 0.901 212 Q HN 0.618 nan 8.270 nan 0.000 0.429 213 I N 0.467 120.987 120.570 -0.083 0.000 2.151 213 I HA -0.363 3.811 4.170 0.006 0.000 0.243 213 I C 2.167 178.231 176.117 -0.088 0.000 1.080 213 I CA 1.204 62.471 61.300 -0.055 0.000 1.339 213 I CB -0.297 37.701 38.000 -0.004 0.000 1.039 213 I HN 0.275 nan 8.210 nan 0.000 0.409 214 L N 0.066 121.183 121.223 -0.176 0.000 2.017 214 L HA -0.227 4.117 4.340 0.006 0.000 0.208 214 L C 2.545 179.263 176.870 -0.254 0.000 1.073 214 L CA 1.578 56.286 54.840 -0.220 0.000 0.745 214 L CB -0.850 40.967 42.059 -0.402 0.000 0.894 214 L HN 0.293 nan 8.230 nan 0.000 0.432 215 E N 0.390 120.377 120.200 -0.355 0.000 2.097 215 E HA -0.277 4.077 4.350 0.006 0.000 0.196 215 E C 2.187 178.709 176.600 -0.129 0.000 1.000 215 E CA 1.422 57.672 56.400 -0.250 0.000 0.804 215 E CB -0.068 29.509 29.700 -0.205 0.000 0.740 215 E HN 0.314 nan 8.360 nan 0.000 0.454 216 K N 0.140 120.482 120.400 -0.097 0.000 2.057 216 K HA -0.114 4.210 4.320 0.006 0.000 0.207 216 K C 2.037 178.607 176.600 -0.050 0.000 1.049 216 K CA 1.307 57.559 56.287 -0.058 0.000 0.931 216 K CB -0.549 31.926 32.500 -0.041 0.000 0.714 216 K HN 0.221 nan 8.250 nan 0.000 0.440 217 G N 0.124 108.897 108.800 -0.046 0.000 2.402 217 G HA2 -0.236 3.728 3.960 0.006 0.000 0.216 217 G HA3 -0.236 3.728 3.960 0.006 0.000 0.216 217 G C 1.607 176.491 174.900 -0.028 0.000 1.162 217 G CA 0.861 45.950 45.100 -0.019 0.000 0.777 217 G HN 0.368 nan 8.290 nan 0.000 0.539 218 A N 1.215 124.002 122.820 -0.054 0.000 1.940 218 A HA 0.212 4.535 4.320 0.006 0.000 0.219 218 A C 2.785 180.340 177.584 -0.049 0.000 1.176 218 A CA 2.270 54.275 52.037 -0.053 0.000 0.631 218 A CB -0.725 18.225 19.000 -0.083 0.000 0.814 218 A HN 0.801 nan 8.150 nan 0.000 0.446 219 A N -0.503 122.285 122.820 -0.055 0.000 1.972 219 A HA -0.141 4.182 4.320 0.006 0.000 0.219 219 A C 2.117 179.663 177.584 -0.064 0.000 1.169 219 A CA 1.744 53.750 52.037 -0.052 0.000 0.635 219 A CB -0.343 18.630 19.000 -0.045 0.000 0.810 219 A HN 0.539 nan 8.150 nan 0.000 0.446 220 K N -0.905 119.458 120.400 -0.062 0.000 2.116 220 K HA -0.017 4.307 4.320 0.006 0.000 0.203 220 K C 2.266 178.790 176.600 -0.126 0.000 1.052 220 K CA 0.552 56.789 56.287 -0.082 0.000 0.952 220 K CB -0.129 32.339 32.500 -0.053 0.000 0.729 220 K HN 0.290 nan 8.250 nan 0.000 0.446 221 R N 0.384 120.834 120.500 -0.083 0.000 2.083 221 R HA -0.105 4.239 4.340 0.006 0.000 0.237 221 R C 2.233 178.455 176.300 -0.129 0.000 1.137 221 R CA 1.695 57.748 56.100 -0.079 0.000 0.951 221 R CB -0.839 29.466 30.300 0.010 0.000 0.851 221 R HN 0.232 nan 8.270 nan 0.000 0.434 222 T N 0.227 114.724 114.554 -0.094 0.000 2.684 222 T HA -0.193 4.161 4.350 0.006 0.000 0.267 222 T C 1.966 176.581 174.700 -0.141 0.000 1.036 222 T CA 2.163 64.207 62.100 -0.093 0.000 1.148 222 T CB -0.507 68.324 68.868 -0.061 0.000 0.863 222 T HN 0.489 nan 8.240 nan 0.000 0.436 223 T N 1.415 115.873 114.554 -0.160 0.000 2.746 223 T HA -0.038 4.316 4.350 0.006 0.000 0.267 223 T C 2.220 176.740 174.700 -0.300 0.000 1.039 223 T CA 1.568 63.557 62.100 -0.186 0.000 1.142 223 T CB -0.544 68.239 68.868 -0.142 0.000 0.866 223 T HN 0.342 nan 8.240 nan 0.000 0.444 224 A N 1.557 124.101 122.820 -0.461 0.000 1.877 224 A HA 0.266 4.590 4.320 0.006 0.000 0.216 224 A C 2.879 180.010 177.584 -0.755 0.000 1.186 224 A CA 2.169 53.701 52.037 -0.842 0.000 0.620 224 A CB -1.532 16.560 19.000 -1.513 0.000 0.822 224 A HN 0.854 nan 8.150 nan 0.000 0.443 225 A N -1.162 121.368 122.820 -0.483 0.000 1.940 225 A HA -0.108 4.216 4.320 0.006 0.000 0.219 225 A C 2.292 179.788 177.584 -0.147 0.000 1.176 225 A CA 2.363 54.289 52.037 -0.184 0.000 0.631 225 A CB -1.204 17.765 19.000 -0.052 0.000 0.814 225 A HN 0.444 nan 8.150 nan 0.000 0.446 226 T N 0.297 114.754 114.554 -0.162 0.000 2.777 226 T HA -0.026 4.328 4.350 0.006 0.000 0.266 226 T C 1.754 176.374 174.700 -0.133 0.000 1.040 226 T CA 1.439 63.469 62.100 -0.118 0.000 1.141 226 T CB -0.315 68.488 68.868 -0.108 0.000 0.868 226 T HN 0.396 nan 8.240 nan 0.000 0.444 227 L N -0.552 120.552 121.223 -0.199 0.000 2.217 227 L HA 0.202 4.546 4.340 0.006 0.000 0.211 227 L C 0.851 177.600 176.870 -0.202 0.000 1.107 227 L CA 0.752 55.475 54.840 -0.194 0.000 0.783 227 L CB -0.231 41.685 42.059 -0.239 0.000 0.919 227 L HN 0.235 nan 8.230 nan 0.000 0.442 228 M N -0.657 118.780 119.600 -0.273 0.000 2.395 228 M HA 0.263 4.747 4.480 0.006 0.000 0.307 228 M C -0.675 175.547 176.300 -0.130 0.000 1.091 228 M CA -0.264 54.853 55.300 -0.306 0.000 0.919 228 M CB 2.255 34.369 32.600 -0.810 0.000 1.662 228 M HN -0.008 nan 8.290 nan 0.000 0.440 229 N N 1.318 120.040 118.700 0.037 0.000 2.492 229 N HA 0.301 5.045 4.740 0.006 0.000 0.262 229 N C 0.369 175.990 175.510 0.186 0.000 1.202 229 N CA 0.051 53.166 53.050 0.108 0.000 0.926 229 N CB 0.715 39.283 38.487 0.134 0.000 1.078 229 N HN 0.941 nan 8.380 nan 0.000 0.454 230 A N 1.658 124.547 122.820 0.114 0.000 2.550 230 A HA -0.285 4.039 4.320 0.006 0.000 0.298 230 A C 0.971 178.641 177.584 0.142 0.000 1.485 230 A CA 0.873 52.969 52.037 0.099 0.000 0.780 230 A CB -2.167 16.872 19.000 0.064 0.000 1.045 230 A HN 0.915 nan 8.150 nan 0.000 0.423 231 Y N 1.325 121.626 120.300 0.001 0.000 2.040 231 Y HA -0.333 4.221 4.550 0.007 0.000 0.275 231 Y C 2.702 178.610 175.900 0.012 0.000 1.171 231 Y CA 3.364 61.426 58.100 -0.064 0.000 1.123 231 Y CB -0.428 37.870 38.460 -0.271 0.000 0.963 231 Y HN 0.961 nan 8.280 nan 0.000 0.493 232 S N -1.401 114.294 115.700 -0.007 0.000 2.419 232 S HA -0.179 4.295 4.470 0.006 0.000 0.235 232 S C 1.901 176.433 174.600 -0.114 0.000 1.019 232 S CA 1.716 59.881 58.200 -0.058 0.000 0.982 232 S CB -0.609 62.609 63.200 0.031 0.000 0.789 232 S HN 0.470 nan 8.310 nan 0.000 0.490 233 S N 0.855 116.499 115.700 -0.094 0.000 2.475 233 S HA 0.280 4.753 4.470 0.006 0.000 0.224 233 S C 1.917 176.418 174.600 -0.165 0.000 1.042 233 S CA -0.017 58.118 58.200 -0.107 0.000 0.935 233 S CB -0.025 63.135 63.200 -0.066 0.000 0.801 233 S HN 0.559 nan 8.310 nan 0.000 0.509 234 R N 1.639 122.045 120.500 -0.155 0.000 2.206 234 R HA 0.189 4.532 4.340 0.006 0.000 0.198 234 R C 0.912 177.003 176.300 -0.348 0.000 0.986 234 R CA 0.287 56.253 56.100 -0.223 0.000 1.029 234 R CB 0.015 30.216 30.300 -0.165 0.000 0.966 234 R HN 0.360 nan 8.270 nan 0.000 0.487 235 S N 0.920 116.432 115.700 -0.313 0.000 2.593 235 S HA 0.098 4.572 4.470 0.006 0.000 0.269 235 S C -0.164 174.192 174.600 -0.407 0.000 1.334 235 S CA -0.396 57.600 58.200 -0.339 0.000 1.015 235 S CB 0.659 63.477 63.200 -0.637 0.000 0.912 235 S HN 0.174 nan 8.310 nan 0.000 0.541 236 H N 0.672 119.729 119.070 -0.022 0.000 2.495 236 H HA 0.554 5.113 4.556 0.006 0.000 0.348 236 H C -0.415 174.944 175.328 0.052 0.000 1.113 236 H CA -0.604 55.459 56.048 0.025 0.000 1.195 236 H CB 1.785 31.587 29.762 0.067 0.000 1.521 236 H HN 0.835 nan 8.280 nan 0.000 0.509 237 S N 1.389 117.191 115.700 0.170 0.000 2.503 237 S HA 0.533 5.007 4.470 0.006 0.000 0.301 237 S C -0.367 174.317 174.600 0.141 0.000 1.087 237 S CA -0.841 57.449 58.200 0.150 0.000 1.042 237 S CB 1.876 65.156 63.200 0.134 0.000 1.043 237 S HN 0.284 nan 8.310 nan 0.000 0.489 238 V N 3.449 123.433 119.914 0.118 0.000 2.325 238 V HA 0.390 4.514 4.120 0.006 0.000 0.280 238 V C -1.051 175.095 176.094 0.086 0.000 1.016 238 V CA -0.557 61.791 62.300 0.080 0.000 0.818 238 V CB 0.343 32.189 31.823 0.038 0.000 1.019 238 V HN 0.903 nan 8.190 nan 0.000 0.434 239 F N 3.976 123.922 119.950 -0.007 0.000 2.413 239 F HA 0.492 5.023 4.527 0.007 0.000 0.359 239 F C 0.776 176.563 175.800 -0.021 0.000 1.122 239 F CA 0.241 58.235 58.000 -0.009 0.000 1.160 239 F CB 0.840 39.832 39.000 -0.013 0.000 1.146 239 F HN 0.432 nan 8.300 nan 0.000 0.514 240 S N 4.995 120.604 115.700 -0.151 0.000 2.489 240 S HA 0.592 5.066 4.470 0.006 0.000 0.291 240 S C -0.855 173.730 174.600 -0.025 0.000 1.151 240 S CA -0.732 57.442 58.200 -0.042 0.000 1.082 240 S CB 1.781 64.934 63.200 -0.078 0.000 1.019 240 S HN 0.546 nan 8.310 nan 0.000 0.492 241 V N 3.955 123.916 119.914 0.078 0.000 2.483 241 V HA 0.615 4.739 4.120 0.006 0.000 0.297 241 V C -0.785 175.316 176.094 0.013 0.000 1.027 241 V CA -0.143 62.205 62.300 0.078 0.000 0.855 241 V CB 1.615 33.540 31.823 0.170 0.000 0.995 241 V HN 0.881 nan 8.190 nan 0.000 0.424 242 T N 8.557 123.104 114.554 -0.012 0.000 2.758 242 T HA 0.617 4.971 4.350 0.006 0.000 0.285 242 T C -0.303 174.356 174.700 -0.067 0.000 0.981 242 T CA -0.032 62.022 62.100 -0.078 0.000 0.965 242 T CB 0.863 69.673 68.868 -0.096 0.000 0.927 242 T HN 0.579 nan 8.240 nan 0.000 0.448 243 I N 3.854 124.355 120.570 -0.115 0.000 2.354 243 I HA 0.281 4.455 4.170 0.006 0.000 0.286 243 I C 0.218 176.279 176.117 -0.093 0.000 1.007 243 I CA -0.848 60.433 61.300 -0.031 0.000 1.167 243 I CB 0.826 38.800 38.000 -0.042 0.000 1.320 243 I HN 0.517 nan 8.210 nan 0.000 0.458 244 H N 7.606 126.702 119.070 0.045 0.000 2.604 244 H HA 0.513 5.073 4.556 0.006 0.000 0.306 244 H C -0.583 174.784 175.328 0.065 0.000 1.075 244 H CA -0.247 55.819 56.048 0.030 0.000 1.357 244 H CB 1.433 31.204 29.762 0.015 0.000 1.426 244 H HN 0.435 nan 8.280 nan 0.000 0.470 245 M N 2.687 122.358 119.600 0.117 0.000 2.465 245 M HA 0.318 4.802 4.480 0.006 0.000 0.316 245 M C -0.304 176.039 176.300 0.072 0.000 1.121 245 M CA -0.504 54.858 55.300 0.103 0.000 0.934 245 M CB 2.812 35.433 32.600 0.035 0.000 1.692 245 M HN 0.337 nan 8.290 nan 0.000 0.444 246 K N 2.543 122.991 120.400 0.079 0.000 2.507 246 K HA 0.405 4.729 4.320 0.006 0.000 0.252 246 K C -1.362 175.265 176.600 0.045 0.000 0.943 246 K CA -0.405 55.913 56.287 0.051 0.000 0.808 246 K CB 1.554 34.083 32.500 0.047 0.000 1.142 246 K HN 0.706 nan 8.250 nan 0.000 0.426 247 E N 1.860 122.075 120.200 0.025 0.000 2.242 247 E HA 0.243 4.597 4.350 0.006 0.000 0.275 247 E C -0.835 175.775 176.600 0.018 0.000 1.002 247 E CA -0.816 55.596 56.400 0.020 0.000 0.841 247 E CB 1.756 31.460 29.700 0.007 0.000 1.109 247 E HN 0.394 nan 8.360 nan 0.000 0.394 248 T N 1.667 116.232 114.554 0.019 0.000 2.770 248 T HA 0.242 4.596 4.350 0.006 0.000 0.283 248 T C 0.198 174.905 174.700 0.012 0.000 0.988 248 T CA -0.886 61.223 62.100 0.015 0.000 0.957 248 T CB 1.121 69.999 68.868 0.017 0.000 0.930 248 T HN 0.598 nan 8.240 nan 0.000 0.443 249 T N 0.647 115.206 114.554 0.009 0.000 2.766 249 T HA 0.271 4.625 4.350 0.006 0.000 0.295 249 T C 1.531 176.236 174.700 0.008 0.000 1.024 249 T CA -0.736 61.368 62.100 0.007 0.000 1.018 249 T CB 0.314 69.186 68.868 0.006 0.000 1.002 249 T HN 0.538 nan 8.240 nan 0.000 0.532 250 I N 0.057 120.632 120.570 0.007 0.000 2.623 250 I HA -0.143 4.031 4.170 0.006 0.000 0.261 250 I C 0.882 177.003 176.117 0.007 0.000 1.204 250 I CA 1.510 62.814 61.300 0.007 0.000 1.444 250 I CB -0.093 37.911 38.000 0.006 0.000 1.094 250 I HN 0.601 nan 8.210 nan 0.000 0.451 251 D N 0.376 120.779 120.400 0.006 0.000 2.340 251 D HA 0.185 4.829 4.640 0.006 0.000 0.217 251 D C 1.524 177.827 176.300 0.006 0.000 1.081 251 D CA 0.897 54.900 54.000 0.005 0.000 0.842 251 D CB 0.518 41.321 40.800 0.005 0.000 0.934 251 D HN 0.467 nan 8.370 nan 0.000 0.511 252 G N 0.757 109.561 108.800 0.007 0.000 2.205 252 G HA2 -0.276 3.688 3.960 0.006 0.000 0.261 252 G HA3 -0.276 3.688 3.960 0.006 0.000 0.261 252 G C 0.248 175.152 174.900 0.007 0.000 0.980 252 G CA -0.079 45.025 45.100 0.007 0.000 0.632 252 G HN 0.239 nan 8.290 nan 0.000 0.533 253 E N 1.328 121.531 120.200 0.006 0.000 2.392 253 E HA 0.364 4.718 4.350 0.006 0.000 0.264 253 E C 0.397 177.001 176.600 0.007 0.000 1.024 253 E CA 0.174 56.577 56.400 0.006 0.000 0.903 253 E CB 0.648 30.350 29.700 0.005 0.000 0.963 253 E HN 0.652 nan 8.360 nan 0.000 0.432 254 E N 2.001 122.206 120.200 0.007 0.000 2.156 254 E HA 0.352 4.706 4.350 0.006 0.000 0.279 254 E C -0.480 176.124 176.600 0.007 0.000 0.965 254 E CA -0.450 55.955 56.400 0.009 0.000 0.789 254 E CB 1.107 30.813 29.700 0.011 0.000 1.098 254 E HN 0.227 nan 8.360 nan 0.000 0.397 255 L N 2.647 123.873 121.223 0.006 0.000 2.307 255 L HA 0.507 4.851 4.340 0.006 0.000 0.284 255 L C -0.460 176.411 176.870 0.002 0.000 1.023 255 L CA -1.130 53.710 54.840 0.000 0.000 0.810 255 L CB 1.351 43.406 42.059 -0.006 0.000 1.231 255 L HN 0.211 nan 8.230 nan 0.000 0.423 256 V N 3.506 123.419 119.914 -0.002 0.000 2.435 256 V HA 0.495 4.619 4.120 0.006 0.000 0.290 256 V C -0.085 175.996 176.094 -0.021 0.000 1.030 256 V CA -0.585 61.717 62.300 0.003 0.000 0.881 256 V CB 1.626 33.456 31.823 0.012 0.000 0.983 256 V HN 0.834 nan 8.190 nan 0.000 0.445 257 K N 5.121 125.504 120.400 -0.027 0.000 2.502 257 K HA 0.754 5.077 4.320 0.006 0.000 0.257 257 K C -1.727 174.829 176.600 -0.074 0.000 0.938 257 K CA -0.828 55.416 56.287 -0.072 0.000 0.819 257 K CB 2.837 35.264 32.500 -0.121 0.000 1.333 257 K HN 0.484 nan 8.250 nan 0.000 0.434 258 I N 1.278 121.780 120.570 -0.113 0.000 2.466 258 I HA 0.378 4.552 4.170 0.006 0.000 0.289 258 I C -0.202 175.813 176.117 -0.170 0.000 1.026 258 I CA -0.975 60.224 61.300 -0.168 0.000 1.078 258 I CB 2.213 40.106 38.000 -0.178 0.000 1.249 258 I HN 0.879 nan 8.210 nan 0.000 0.429 259 G N 5.093 113.790 108.800 -0.172 0.000 2.416 259 G HA2 0.512 4.475 3.960 0.006 0.000 0.324 259 G HA3 0.512 4.475 3.960 0.006 0.000 0.324 259 G C -1.151 173.682 174.900 -0.111 0.000 1.194 259 G CA -0.497 44.528 45.100 -0.125 0.000 0.922 259 G HN 0.514 nan 8.290 nan 0.000 0.467 260 K N 1.741 122.099 120.400 -0.070 0.000 2.324 260 K HA 0.571 4.895 4.320 0.006 0.000 0.253 260 K C -1.643 174.946 176.600 -0.018 0.000 0.932 260 K CA -0.843 55.413 56.287 -0.052 0.000 0.799 260 K CB 2.108 34.574 32.500 -0.056 0.000 1.154 260 K HN 0.337 nan 8.250 nan 0.000 0.425 261 L N 3.651 124.871 121.223 -0.004 0.000 2.356 261 L HA 0.431 4.775 4.340 0.006 0.000 0.277 261 L C -1.473 175.408 176.870 0.018 0.000 0.996 261 L CA -0.164 54.682 54.840 0.011 0.000 0.822 261 L CB 1.475 43.552 42.059 0.029 0.000 1.256 261 L HN 0.588 nan 8.230 nan 0.000 0.413 262 N N 5.267 123.954 118.700 -0.021 0.000 2.424 262 N HA 0.577 5.321 4.740 0.006 0.000 0.271 262 N C -1.378 174.094 175.510 -0.064 0.000 0.985 262 N CA -0.457 52.569 53.050 -0.039 0.000 0.921 262 N CB 1.342 39.766 38.487 -0.105 0.000 1.149 262 N HN 0.482 nan 8.380 nan 0.000 0.492 263 L N 2.798 124.031 121.223 0.017 0.000 2.262 263 L HA 0.489 4.832 4.340 0.006 0.000 0.288 263 L C -0.755 176.118 176.870 0.005 0.000 1.035 263 L CA -0.829 54.010 54.840 -0.002 0.000 0.820 263 L CB 1.013 43.088 42.059 0.027 0.000 1.204 263 L HN 0.211 nan 8.230 nan 0.000 0.424 264 V N 1.871 121.742 119.914 -0.072 0.000 2.409 264 V HA 0.297 4.421 4.120 0.006 0.000 0.291 264 V C -0.551 175.600 176.094 0.094 0.000 1.020 264 V CA -0.512 61.775 62.300 -0.021 0.000 0.848 264 V CB 1.893 33.595 31.823 -0.202 0.000 0.990 264 V HN 0.593 nan 8.190 nan 0.000 0.430 265 D N 5.243 125.715 120.400 0.119 0.000 2.454 265 D HA 0.391 5.035 4.640 0.006 0.000 0.225 265 D C -0.151 176.234 176.300 0.142 0.000 1.081 265 D CA -0.221 53.845 54.000 0.110 0.000 0.864 265 D CB 0.926 41.765 40.800 0.065 0.000 1.040 265 D HN 0.373 nan 8.370 nan 0.000 0.517 266 L N 1.825 123.165 121.223 0.195 0.000 2.464 266 L HA 0.377 4.721 4.340 0.006 0.000 0.264 266 L C 1.231 178.101 176.870 -0.000 0.000 1.199 266 L CA -0.824 54.170 54.840 0.257 0.000 0.818 266 L CB 0.561 42.789 42.059 0.282 0.000 1.102 266 L HN 0.388 nan 8.230 nan 0.000 0.473 267 A N 1.285 123.998 122.820 -0.180 0.000 2.520 267 A HA 0.376 4.699 4.320 0.006 0.000 0.235 267 A C 0.612 178.049 177.584 -0.245 0.000 1.065 267 A CA 0.227 52.045 52.037 -0.365 0.000 0.764 267 A CB -0.155 18.508 19.000 -0.563 0.000 1.002 267 A HN 0.812 nan 8.150 nan 0.000 0.502 268 G N -0.052 108.611 108.800 -0.228 0.000 2.527 268 G HA2 0.382 4.346 3.960 0.006 0.000 0.248 268 G HA3 0.382 4.346 3.960 0.006 0.000 0.248 268 G C 0.949 175.678 174.900 -0.284 0.000 1.231 268 G CA 0.305 45.255 45.100 -0.250 0.000 0.838 268 G HN 1.408 nan 8.290 nan 0.000 0.570 269 S N -0.131 115.329 115.700 -0.400 0.000 2.575 269 S HA 0.043 4.517 4.470 0.006 0.000 0.215 269 S C 0.841 175.319 174.600 -0.203 0.000 0.966 269 S CA -0.029 57.936 58.200 -0.391 0.000 0.911 269 S CB -0.153 62.625 63.200 -0.703 0.000 0.780 269 S HN 0.779 nan 8.310 nan 0.000 0.514 270 E N 2.102 122.208 120.200 -0.157 0.000 2.442 270 E HA 0.083 4.437 4.350 0.006 0.000 0.262 270 E C -0.678 175.884 176.600 -0.063 0.000 1.004 270 E CA 0.115 56.460 56.400 -0.091 0.000 0.928 270 E CB 0.203 29.858 29.700 -0.076 0.000 0.937 270 E HN 0.400 nan 8.360 nan 0.000 0.446 289 N N 2.055 120.741 118.700 -0.023 0.000 2.706 289 N HA 0.243 4.987 4.740 0.006 0.000 0.240 289 N C 0.667 176.200 175.510 0.039 0.000 1.039 289 N CA -0.249 52.800 53.050 -0.003 0.000 0.888 289 N CB 0.962 39.447 38.487 -0.003 0.000 1.128 289 N HN 0.217 nan 8.380 nan 0.000 0.512 290 Q N 1.064 120.881 119.800 0.029 0.000 2.084 290 Q HA -0.066 4.278 4.340 0.006 0.000 0.202 290 Q C 1.288 177.308 176.000 0.034 0.000 0.978 290 Q CA 1.810 57.630 55.803 0.028 0.000 0.844 290 Q CB -0.082 28.667 28.738 0.018 0.000 0.898 290 Q HN 0.516 nan 8.270 nan 0.000 0.426 291 S N -0.294 115.433 115.700 0.045 0.000 2.382 291 S HA -0.101 4.373 4.470 0.006 0.000 0.228 291 S C 1.597 176.188 174.600 -0.015 0.000 1.027 291 S CA 1.112 59.295 58.200 -0.027 0.000 0.991 291 S CB -0.329 62.772 63.200 -0.164 0.000 0.823 291 S HN 0.413 nan 8.310 nan 0.000 0.469 292 L N 1.434 122.728 121.223 0.118 0.000 2.131 292 L HA 0.138 4.482 4.340 0.006 0.000 0.206 292 L C 1.896 178.831 176.870 0.107 0.000 1.087 292 L CA 1.318 56.250 54.840 0.153 0.000 0.767 292 L CB -0.474 41.705 42.059 0.201 0.000 0.917 292 L HN 0.259 nan 8.230 nan 0.000 0.441 293 L N -1.106 120.163 121.223 0.076 0.000 2.042 293 L HA -0.250 4.093 4.340 0.006 0.000 0.210 293 L C 2.302 179.201 176.870 0.048 0.000 1.076 293 L CA 1.944 56.821 54.840 0.062 0.000 0.749 293 L CB -1.042 41.041 42.059 0.040 0.000 0.893 293 L HN 0.276 nan 8.230 nan 0.000 0.432 294 T N -0.160 114.411 114.554 0.029 0.000 2.812 294 T HA -0.152 4.201 4.350 0.006 0.000 0.264 294 T C 1.821 176.515 174.700 -0.010 0.000 1.042 294 T CA 0.940 63.041 62.100 0.001 0.000 1.140 294 T CB -0.250 68.617 68.868 -0.002 0.000 0.870 294 T HN 0.092 nan 8.240 nan 0.000 0.445 295 L N 1.873 123.104 121.223 0.013 0.000 2.021 295 L HA -0.055 4.288 4.340 0.006 0.000 0.215 295 L C 2.559 179.443 176.870 0.023 0.000 1.074 295 L CA 2.202 57.051 54.840 0.015 0.000 0.760 295 L CB -1.250 40.841 42.059 0.054 0.000 0.889 295 L HN 0.318 nan 8.230 nan 0.000 0.433 296 G N -1.376 107.492 108.800 0.112 0.000 2.432 296 G HA2 -0.241 3.723 3.960 0.006 0.000 0.219 296 G HA3 -0.241 3.723 3.960 0.006 0.000 0.219 296 G C 1.756 176.638 174.900 -0.030 0.000 1.135 296 G CA 0.780 45.950 45.100 0.117 0.000 0.767 296 G HN 0.424 nan 8.290 nan 0.000 0.550 297 R N -0.390 120.093 120.500 -0.028 0.000 2.093 297 R HA 0.098 4.442 4.340 0.006 0.000 0.224 297 R C 2.640 178.865 176.300 -0.125 0.000 1.101 297 R CA 0.661 56.723 56.100 -0.063 0.000 0.979 297 R CB -0.343 29.933 30.300 -0.041 0.000 0.877 297 R HN 0.266 nan 8.270 nan 0.000 0.441 298 V N 1.557 121.376 119.914 -0.158 0.000 2.261 298 V HA -0.267 3.857 4.120 0.006 0.000 0.246 298 V C 2.251 178.221 176.094 -0.206 0.000 1.047 298 V CA 1.833 63.985 62.300 -0.246 0.000 1.015 298 V CB -0.400 31.259 31.823 -0.274 0.000 0.642 298 V HN 0.259 nan 8.190 nan 0.000 0.446 299 I N -0.007 120.448 120.570 -0.191 0.000 2.163 299 I HA -0.284 3.890 4.170 0.006 0.000 0.243 299 I C 2.591 178.585 176.117 -0.204 0.000 1.085 299 I CA 2.069 63.232 61.300 -0.228 0.000 1.347 299 I CB -0.779 37.007 38.000 -0.357 0.000 1.044 299 I HN 0.332 nan 8.210 nan 0.000 0.408 300 T N 0.800 115.242 114.554 -0.187 0.000 2.699 300 T HA -0.228 4.126 4.350 0.006 0.000 0.268 300 T C 2.019 176.651 174.700 -0.114 0.000 1.036 300 T CA 1.626 63.643 62.100 -0.139 0.000 1.147 300 T CB -0.377 68.430 68.868 -0.103 0.000 0.862 300 T HN 0.518 nan 8.240 nan 0.000 0.446 301 A N 0.921 123.667 122.820 -0.123 0.000 1.933 301 A HA 0.027 4.351 4.320 0.006 0.000 0.218 301 A C 2.296 179.817 177.584 -0.105 0.000 1.175 301 A CA 1.189 53.158 52.037 -0.113 0.000 0.628 301 A CB -0.737 18.170 19.000 -0.156 0.000 0.814 301 A HN 0.491 nan 8.150 nan 0.000 0.444 302 L N -0.313 120.839 121.223 -0.119 0.000 2.109 302 L HA -0.111 4.233 4.340 0.006 0.000 0.207 302 L C 2.693 179.520 176.870 -0.072 0.000 1.086 302 L CA 1.280 56.068 54.840 -0.087 0.000 0.760 302 L CB -0.548 41.462 42.059 -0.081 0.000 0.910 302 L HN 0.436 nan 8.230 nan 0.000 0.437 303 V N -1.884 117.977 119.914 -0.088 0.000 2.379 303 V HA -0.179 3.944 4.120 0.006 0.000 0.245 303 V C 1.864 177.923 176.094 -0.058 0.000 1.044 303 V CA 1.529 63.783 62.300 -0.077 0.000 1.036 303 V CB -0.469 31.298 31.823 -0.095 0.000 0.664 303 V HN 0.414 nan 8.190 nan 0.000 0.453 304 E N 0.111 120.276 120.200 -0.059 0.000 2.515 304 E HA 0.039 4.393 4.350 0.006 0.000 0.201 304 E C 0.258 176.837 176.600 -0.034 0.000 1.071 304 E CA -0.074 56.300 56.400 -0.043 0.000 0.880 304 E CB -0.180 29.495 29.700 -0.042 0.000 0.828 304 E HN 0.582 nan 8.360 nan 0.000 0.540 305 R N 1.127 121.605 120.500 -0.037 0.000 2.965 305 R HA -0.154 4.189 4.340 0.006 0.000 0.245 305 R C -0.673 175.615 176.300 -0.020 0.000 0.861 305 R CA 0.497 56.581 56.100 -0.027 0.000 0.614 305 R CB -2.286 28.002 30.300 -0.020 0.000 1.229 305 R HN 0.031 nan 8.270 nan 0.000 0.503 306 T N 1.197 115.735 114.554 -0.026 0.000 2.928 306 T HA 0.320 4.673 4.350 0.006 0.000 0.284 306 T C -0.702 173.995 174.700 -0.005 0.000 1.008 306 T CA -1.321 60.772 62.100 -0.013 0.000 1.057 306 T CB 1.688 70.544 68.868 -0.019 0.000 1.018 306 T HN 0.196 nan 8.240 nan 0.000 0.493 307 P HA -0.023 nan 4.420 nan 0.000 0.217 307 P C 0.280 177.618 177.300 0.063 0.000 1.153 307 P CA 0.564 63.686 63.100 0.038 0.000 0.843 307 P CB 0.081 31.809 31.700 0.046 0.000 0.794 308 H N 1.273 120.332 119.070 -0.017 0.000 2.800 308 H HA 0.264 4.824 4.556 0.006 0.000 0.291 308 H C -0.944 174.341 175.328 -0.070 0.000 1.076 308 H CA -0.285 55.750 56.048 -0.022 0.000 1.452 308 H CB 0.635 30.386 29.762 -0.019 0.000 1.461 308 H HN -0.216 nan 8.280 nan 0.000 0.488 309 V N 9.126 128.739 119.914 -0.502 0.000 2.350 309 V HA 0.157 4.281 4.120 0.006 0.000 0.276 309 V C -1.665 173.918 176.094 -0.851 0.000 1.028 309 V CA -1.486 60.449 62.300 -0.609 0.000 0.860 309 V CB 1.445 32.905 31.823 -0.604 0.000 0.990 309 V HN 0.782 nan 8.190 nan 0.000 0.453 310 P HA 0.049 nan 4.420 nan 0.000 0.249 310 P C 0.460 177.609 177.300 -0.252 0.000 1.686 310 P CA -0.034 62.838 63.100 -0.380 0.000 0.873 310 P CB -0.154 31.461 31.700 -0.141 0.000 1.828 311 Y N 0.905 121.136 120.300 -0.114 0.000 2.139 311 Y HA -0.200 4.354 4.550 0.006 0.000 0.282 311 Y C 2.560 178.445 175.900 -0.024 0.000 1.179 311 Y CA 1.538 59.606 58.100 -0.054 0.000 1.161 311 Y CB -1.023 37.410 38.460 -0.045 0.000 0.970 311 Y HN 0.071 nan 8.280 nan 0.000 0.511 312 R N 0.402 120.999 120.500 0.161 0.000 2.280 312 R HA -0.091 4.253 4.340 0.006 0.000 0.207 312 R C 1.419 177.763 176.300 0.072 0.000 1.043 312 R CA 0.740 56.907 56.100 0.111 0.000 1.006 312 R CB -0.235 30.133 30.300 0.112 0.000 0.885 312 R HN 0.543 nan 8.270 nan 0.000 0.467 313 E N 0.536 120.770 120.200 0.057 0.000 2.516 313 E HA -0.053 4.301 4.350 0.006 0.000 0.199 313 E C 0.229 176.846 176.600 0.028 0.000 1.069 313 E CA 0.427 56.851 56.400 0.039 0.000 0.876 313 E CB 0.233 29.952 29.700 0.032 0.000 0.843 313 E HN 0.187 nan 8.360 nan 0.000 0.530 314 S N -1.311 114.408 115.700 0.032 0.000 2.588 314 S HA 0.263 4.737 4.470 0.006 0.000 0.269 314 S C 0.414 175.025 174.600 0.019 0.000 1.157 314 S CA -1.026 57.185 58.200 0.019 0.000 0.824 314 S CB 1.745 64.948 63.200 0.006 0.000 1.126 314 S HN -0.200 nan 8.310 nan 0.000 0.464 315 K N 0.154 120.558 120.400 0.006 0.000 2.025 315 K HA -0.018 4.306 4.320 0.006 0.000 0.207 315 K C 1.906 178.509 176.600 0.005 0.000 1.049 315 K CA 1.158 57.446 56.287 0.001 0.000 0.933 315 K CB -0.826 31.674 32.500 -0.002 0.000 0.714 315 K HN 0.511 nan 8.250 nan 0.000 0.438 316 L N 1.961 123.173 121.223 -0.019 0.000 1.990 316 L HA -0.213 4.131 4.340 0.006 0.000 0.213 316 L C 2.448 179.343 176.870 0.041 0.000 1.072 316 L CA 2.503 57.325 54.840 -0.031 0.000 0.755 316 L CB -1.088 40.860 42.059 -0.186 0.000 0.889 316 L HN 0.405 nan 8.230 nan 0.000 0.432 317 T N -3.769 110.820 114.554 0.058 0.000 3.023 317 T HA -0.089 4.265 4.350 0.006 0.000 0.266 317 T C 1.992 176.792 174.700 0.166 0.000 1.093 317 T CA 0.787 62.974 62.100 0.145 0.000 1.129 317 T CB -0.361 68.587 68.868 0.134 0.000 0.899 317 T HN 0.357 nan 8.240 nan 0.000 0.491 318 R N 0.578 121.134 120.500 0.094 0.000 2.057 318 R HA 0.208 4.552 4.340 0.006 0.000 0.229 318 R C 2.484 178.793 176.300 0.014 0.000 1.136 318 R CA 1.437 57.568 56.100 0.051 0.000 0.952 318 R CB -0.542 29.779 30.300 0.034 0.000 0.848 318 R HN 0.379 nan 8.270 nan 0.000 0.430 319 I N 0.890 121.472 120.570 0.021 0.000 2.208 319 I HA -0.269 3.905 4.170 0.006 0.000 0.245 319 I C 1.630 177.757 176.117 0.016 0.000 1.097 319 I CA 1.408 62.716 61.300 0.012 0.000 1.363 319 I CB -0.033 37.977 38.000 0.016 0.000 1.051 319 I HN 0.136 nan 8.210 nan 0.000 0.413 320 L N 0.147 121.403 121.223 0.055 0.000 2.741 320 L HA 0.111 4.455 4.340 0.006 0.000 0.237 320 L C 1.999 178.921 176.870 0.088 0.000 1.178 320 L CA -0.060 54.832 54.840 0.086 0.000 0.973 320 L CB -0.174 41.990 42.059 0.175 0.000 1.255 320 L HN 0.272 nan 8.230 nan 0.000 0.498 321 Q N 1.165 120.957 119.800 -0.014 0.000 2.082 321 Q HA -0.327 4.017 4.340 0.006 0.000 0.211 321 Q C 1.619 177.494 176.000 -0.209 0.000 1.002 321 Q CA 2.648 58.304 55.803 -0.245 0.000 0.868 321 Q CB 0.031 28.480 28.738 -0.481 0.000 0.931 321 Q HN 0.433 nan 8.270 nan 0.000 0.414 322 D N -0.837 119.486 120.400 -0.128 0.000 2.221 322 D HA -0.095 4.549 4.640 0.006 0.000 0.204 322 D C 1.474 177.781 176.300 0.011 0.000 0.982 322 D CA 1.315 55.275 54.000 -0.067 0.000 0.857 322 D CB -0.087 40.684 40.800 -0.048 0.000 0.934 322 D HN 0.237 nan 8.370 nan 0.000 0.475 323 S N -1.056 114.682 115.700 0.063 0.000 2.522 323 S HA 0.092 4.566 4.470 0.006 0.000 0.227 323 S C 0.581 175.301 174.600 0.199 0.000 0.986 323 S CA 0.194 58.477 58.200 0.139 0.000 0.929 323 S CB 0.230 63.537 63.200 0.178 0.000 0.769 323 S HN 0.229 nan 8.310 nan 0.000 0.529 324 L N 0.909 122.242 121.223 0.183 0.000 2.417 324 L HA 0.555 4.899 4.340 0.006 0.000 0.259 324 L C 0.864 177.848 176.870 0.190 0.000 1.023 324 L CA -0.490 54.463 54.840 0.187 0.000 0.901 324 L CB 1.026 43.216 42.059 0.218 0.000 1.227 324 L HN 0.193 nan 8.230 nan 0.000 0.454 325 G N 1.244 110.110 108.800 0.110 0.000 2.143 325 G HA2 -0.189 3.775 3.960 0.006 0.000 0.249 325 G HA3 -0.189 3.775 3.960 0.006 0.000 0.249 325 G C 0.336 175.276 174.900 0.066 0.000 0.981 325 G CA 0.037 45.192 45.100 0.091 0.000 0.665 325 G HN 0.852 nan 8.290 nan 0.000 0.528 326 G N -1.151 107.676 108.800 0.044 0.000 3.039 326 G HA2 0.611 4.575 3.960 0.006 0.000 0.159 326 G HA3 0.611 4.575 3.960 0.006 0.000 0.159 326 G C 0.585 175.490 174.900 0.009 0.000 1.284 326 G CA -0.301 44.802 45.100 0.006 0.000 0.996 326 G HN 0.282 nan 8.290 nan 0.000 0.592 327 R N -0.418 120.084 120.500 0.003 0.000 2.468 327 R HA 0.233 4.577 4.340 0.006 0.000 0.280 327 R C -0.157 176.152 176.300 0.016 0.000 0.963 327 R CA -0.008 56.096 56.100 0.007 0.000 1.083 327 R CB 0.617 30.925 30.300 0.012 0.000 1.200 327 R HN 0.288 nan 8.270 nan 0.000 0.541 328 T N 1.399 115.965 114.554 0.021 0.000 2.882 328 T HA 0.204 4.558 4.350 0.006 0.000 0.287 328 T C -0.057 174.657 174.700 0.024 0.000 0.992 328 T CA -0.543 61.574 62.100 0.029 0.000 1.076 328 T CB 1.495 70.380 68.868 0.028 0.000 0.961 328 T HN 0.136 nan 8.240 nan 0.000 0.490 329 R N 1.964 122.474 120.500 0.016 0.000 2.267 329 R HA 0.371 4.715 4.340 0.006 0.000 0.319 329 R C -0.736 175.586 176.300 0.036 0.000 1.067 329 R CA 0.109 56.212 56.100 0.006 0.000 0.936 329 R CB 0.036 30.326 30.300 -0.016 0.000 1.006 329 R HN 0.515 nan 8.270 nan 0.000 0.452 330 T N 3.448 118.038 114.554 0.060 0.000 2.824 330 T HA 0.475 4.829 4.350 0.006 0.000 0.282 330 T C -0.987 173.788 174.700 0.125 0.000 0.993 330 T CA -0.605 61.565 62.100 0.116 0.000 0.967 330 T CB 1.567 70.549 68.868 0.189 0.000 0.960 330 T HN 0.630 nan 8.240 nan 0.000 0.441 331 S N 2.347 118.139 115.700 0.152 0.000 2.526 331 S HA 0.672 5.146 4.470 0.006 0.000 0.293 331 S C -0.629 174.115 174.600 0.240 0.000 1.092 331 S CA -0.732 57.561 58.200 0.155 0.000 0.980 331 S CB 1.060 64.325 63.200 0.108 0.000 1.048 331 S HN 0.555 nan 8.310 nan 0.000 0.483 332 I N 2.530 123.222 120.570 0.204 0.000 2.389 332 I HA 0.422 4.596 4.170 0.006 0.000 0.288 332 I C -0.809 175.400 176.117 0.154 0.000 0.999 332 I CA -0.539 60.892 61.300 0.218 0.000 1.129 332 I CB 1.306 39.392 38.000 0.144 0.000 1.288 332 I HN 0.465 nan 8.210 nan 0.000 0.444 333 I N 5.996 126.660 120.570 0.157 0.000 2.291 333 I HA 0.345 4.519 4.170 0.006 0.000 0.292 333 I C 0.557 176.735 176.117 0.102 0.000 1.064 333 I CA -0.249 61.114 61.300 0.104 0.000 1.269 333 I CB 1.043 39.087 38.000 0.074 0.000 1.418 333 I HN 0.613 nan 8.210 nan 0.000 0.485 334 A N 5.227 128.069 122.820 0.036 0.000 2.302 334 A HA 0.517 4.841 4.320 0.006 0.000 0.295 334 A C 0.453 178.035 177.584 -0.005 0.000 1.235 334 A CA -0.429 51.635 52.037 0.044 0.000 0.876 334 A CB 0.064 19.029 19.000 -0.057 0.000 1.133 334 A HN 0.718 nan 8.150 nan 0.000 0.533 335 T N 1.222 115.788 114.554 0.020 0.000 2.845 335 T HA 0.665 5.019 4.350 0.006 0.000 0.288 335 T C 0.061 174.740 174.700 -0.035 0.000 0.980 335 T CA -0.433 61.660 62.100 -0.010 0.000 1.071 335 T CB 0.464 69.329 68.868 -0.006 0.000 0.941 335 T HN 0.883 nan 8.240 nan 0.000 0.487 336 I N -1.052 119.491 120.570 -0.046 0.000 3.145 336 I HA 0.804 4.978 4.170 0.006 0.000 0.313 336 I C -0.469 175.605 176.117 -0.072 0.000 1.122 336 I CA -1.235 60.032 61.300 -0.055 0.000 0.987 336 I CB 2.194 40.163 38.000 -0.053 0.000 1.236 336 I HN 0.612 nan 8.210 nan 0.000 0.453 337 S N 1.754 117.412 115.700 -0.069 0.000 2.525 337 S HA 0.552 5.026 4.470 0.006 0.000 0.290 337 S C -1.666 172.867 174.600 -0.111 0.000 1.152 337 S CA -1.744 56.400 58.200 -0.093 0.000 1.072 337 S CB 1.356 64.525 63.200 -0.051 0.000 1.027 337 S HN 0.654 nan 8.310 nan 0.000 0.500 338 P HA 0.115 nan 4.420 nan 0.000 0.225 338 P C 0.119 177.414 177.300 -0.008 0.000 1.156 338 P CA 0.300 63.241 63.100 -0.265 0.000 0.787 338 P CB -0.032 31.138 31.700 -0.882 0.000 0.802 339 A N 0.883 123.749 122.820 0.076 0.000 2.401 339 A HA 0.311 4.635 4.320 0.006 0.000 0.259 339 A C 1.714 179.382 177.584 0.140 0.000 1.103 339 A CA 0.221 52.406 52.037 0.246 0.000 0.789 339 A CB 0.189 19.331 19.000 0.238 0.000 1.035 339 A HN 0.205 nan 8.150 nan 0.000 0.491 340 S N 2.838 118.620 115.700 0.137 0.000 2.399 340 S HA -0.157 4.317 4.470 0.006 0.000 0.231 340 S C 1.734 176.373 174.600 0.064 0.000 1.022 340 S CA 1.212 59.468 58.200 0.094 0.000 0.983 340 S CB -0.441 62.807 63.200 0.080 0.000 0.803 340 S HN 0.716 nan 8.310 nan 0.000 0.480 341 L N 1.919 123.177 121.223 0.059 0.000 2.079 341 L HA -0.056 4.288 4.340 0.006 0.000 0.210 341 L C 0.822 177.712 176.870 0.032 0.000 1.081 341 L CA 1.787 56.651 54.840 0.040 0.000 0.752 341 L CB -0.917 41.165 42.059 0.038 0.000 0.896 341 L HN 0.382 nan 8.230 nan 0.000 0.433 342 N N 0.293 119.014 118.700 0.035 0.000 2.313 342 N HA -0.045 4.699 4.740 0.006 0.000 0.207 342 N C 1.559 177.084 175.510 0.024 0.000 1.141 342 N CA 0.041 53.104 53.050 0.021 0.000 0.830 342 N CB 0.300 38.793 38.487 0.010 0.000 1.008 342 N HN 0.268 nan 8.380 nan 0.000 0.481 343 L N 1.636 122.881 121.223 0.037 0.000 1.997 343 L HA -0.208 4.136 4.340 0.006 0.000 0.216 343 L C 2.201 179.095 176.870 0.040 0.000 1.074 343 L CA 1.972 56.838 54.840 0.044 0.000 0.763 343 L CB -0.482 41.608 42.059 0.052 0.000 0.890 343 L HN 0.177 nan 8.230 nan 0.000 0.434 344 E N -1.136 119.084 120.200 0.035 0.000 2.110 344 E HA -0.235 4.119 4.350 0.006 0.000 0.193 344 E C 1.931 178.549 176.600 0.029 0.000 0.988 344 E CA 1.248 57.668 56.400 0.035 0.000 0.804 344 E CB -0.037 29.680 29.700 0.029 0.000 0.745 344 E HN 0.581 nan 8.360 nan 0.000 0.458 345 E N -0.145 120.065 120.200 0.016 0.000 2.158 345 E HA -0.074 4.280 4.350 0.006 0.000 0.191 345 E C 2.106 178.709 176.600 0.005 0.000 0.982 345 E CA 0.958 57.361 56.400 0.004 0.000 0.823 345 E CB -0.187 29.504 29.700 -0.015 0.000 0.766 345 E HN 0.247 nan 8.360 nan 0.000 0.468 346 T N 1.889 116.447 114.554 0.006 0.000 2.720 346 T HA -0.096 4.258 4.350 0.006 0.000 0.268 346 T C 2.059 176.761 174.700 0.003 0.000 1.037 346 T CA 0.832 62.933 62.100 0.001 0.000 1.144 346 T CB -0.149 68.725 68.868 0.009 0.000 0.864 346 T HN 0.100 nan 8.240 nan 0.000 0.444 347 L N 0.486 121.727 121.223 0.029 0.000 2.109 347 L HA -0.054 4.290 4.340 0.006 0.000 0.207 347 L C 2.873 179.765 176.870 0.037 0.000 1.086 347 L CA 0.903 55.769 54.840 0.043 0.000 0.760 347 L CB -0.574 41.541 42.059 0.093 0.000 0.910 347 L HN 0.274 nan 8.230 nan 0.000 0.437 348 S N -0.703 115.028 115.700 0.052 0.000 2.370 348 S HA -0.199 4.275 4.470 0.006 0.000 0.226 348 S C 1.991 176.656 174.600 0.108 0.000 1.033 348 S CA 2.088 60.334 58.200 0.078 0.000 1.011 348 S CB -0.154 63.084 63.200 0.064 0.000 0.852 348 S HN 0.418 nan 8.310 nan 0.000 0.457 349 T N 2.871 117.478 114.554 0.089 0.000 2.674 349 T HA -0.022 4.331 4.350 0.006 0.000 0.265 349 T C 1.757 176.506 174.700 0.081 0.000 1.039 349 T CA 1.679 63.866 62.100 0.145 0.000 1.150 349 T CB -0.520 68.406 68.868 0.096 0.000 0.864 349 T HN 0.343 nan 8.240 nan 0.000 0.427 350 L N 0.929 122.121 121.223 -0.053 0.000 2.042 350 L HA -0.117 4.227 4.340 0.006 0.000 0.210 350 L C 2.832 179.654 176.870 -0.080 0.000 1.076 350 L CA 1.275 56.008 54.840 -0.178 0.000 0.749 350 L CB -0.606 41.109 42.059 -0.573 0.000 0.893 350 L HN 0.194 nan 8.230 nan 0.000 0.432 351 E N -0.779 119.396 120.200 -0.043 0.000 2.107 351 E HA -0.216 4.138 4.350 0.006 0.000 0.191 351 E C 2.065 178.756 176.600 0.152 0.000 0.982 351 E CA 1.139 57.597 56.400 0.097 0.000 0.809 351 E CB -0.328 29.444 29.700 0.120 0.000 0.756 351 E HN 0.506 nan 8.360 nan 0.000 0.459 352 Y N 1.867 122.164 120.300 -0.005 0.000 2.097 352 Y HA -0.264 4.289 4.550 0.006 0.000 0.282 352 Y C 2.451 178.278 175.900 -0.122 0.000 1.152 352 Y CA 1.942 59.983 58.100 -0.098 0.000 1.136 352 Y CB -0.417 37.919 38.460 -0.206 0.000 0.975 352 Y HN 0.024 nan 8.280 nan 0.000 0.498 353 A N -0.609 122.321 122.820 0.183 0.000 1.892 353 A HA -0.340 3.984 4.320 0.006 0.000 0.218 353 A C 2.039 179.802 177.584 0.298 0.000 1.188 353 A CA 2.261 54.403 52.037 0.174 0.000 0.631 353 A CB -1.497 17.584 19.000 0.136 0.000 0.822 353 A HN 0.755 nan 8.150 nan 0.000 0.447 354 H N -0.796 118.453 119.070 0.299 0.000 2.352 354 H HA -0.083 4.477 4.556 0.006 0.000 0.299 354 H C 2.341 177.660 175.328 -0.015 0.000 1.097 354 H CA 2.086 58.182 56.048 0.080 0.000 1.311 354 H CB -0.056 29.713 29.762 0.011 0.000 1.377 354 H HN 0.416 nan 8.280 nan 0.000 0.504 355 R N -0.384 120.154 120.500 0.064 0.000 2.091 355 R HA -0.123 4.221 4.340 0.006 0.000 0.238 355 R C 2.443 178.664 176.300 -0.132 0.000 1.136 355 R CA 1.006 57.075 56.100 -0.051 0.000 0.959 355 R CB -0.353 29.875 30.300 -0.119 0.000 0.856 355 R HN 0.416 nan 8.270 nan 0.000 0.437 356 A N 1.335 124.054 122.820 -0.168 0.000 2.024 356 A HA -0.203 4.121 4.320 0.006 0.000 0.220 356 A C 1.808 179.327 177.584 -0.108 0.000 1.164 356 A CA 1.409 53.339 52.037 -0.178 0.000 0.643 356 A CB -0.267 18.611 19.000 -0.204 0.000 0.806 356 A HN 0.278 nan 8.150 nan 0.000 0.451 357 K N 0.428 120.766 120.400 -0.104 0.000 2.113 357 K HA -0.164 4.160 4.320 0.006 0.000 0.208 357 K C 1.154 177.695 176.600 -0.097 0.000 1.047 357 K CA 1.443 57.667 56.287 -0.106 0.000 0.928 357 K CB -0.325 32.048 32.500 -0.211 0.000 0.716 357 K HN 0.510 nan 8.250 nan 0.000 0.446 358 N N 1.024 119.660 118.700 -0.106 0.000 2.635 358 N HA -0.086 4.658 4.740 0.006 0.000 0.191 358 N C 0.383 175.856 175.510 -0.063 0.000 1.155 358 N CA 0.759 53.762 53.050 -0.079 0.000 0.927 358 N CB -0.178 38.264 38.487 -0.075 0.000 0.976 358 N HN 0.249 nan 8.380 nan 0.000 0.448 359 I N 1.385 121.917 120.570 -0.062 0.000 2.441 359 I HA 0.069 4.243 4.170 0.006 0.000 0.287 359 I C 0.203 176.305 176.117 -0.025 0.000 1.049 359 I CA -0.368 60.905 61.300 -0.046 0.000 1.381 359 I CB 0.904 38.875 38.000 -0.049 0.000 1.409 359 I HN -0.181 nan 8.210 nan 0.000 0.523 360 L N 7.950 129.163 121.223 -0.017 0.000 2.257 360 L HA 0.346 4.690 4.340 0.006 0.000 0.290 360 L C -0.018 176.852 176.870 0.001 0.000 1.044 360 L CA 0.130 54.964 54.840 -0.011 0.000 0.810 360 L CB 0.207 42.258 42.059 -0.013 0.000 1.193 360 L HN 0.608 nan 8.230 nan 0.000 0.425 361 N N 3.509 122.210 118.700 0.001 0.000 2.430 361 N HA 0.472 5.215 4.740 0.006 0.000 0.298 361 N C -0.876 174.627 175.510 -0.011 0.000 1.130 361 N CA -0.813 52.240 53.050 0.006 0.000 0.894 361 N CB 2.069 40.565 38.487 0.016 0.000 1.209 361 N HN 0.468 nan 8.380 nan 0.000 0.503 362 K N 0.000 120.393 120.400 -0.012 0.000 2.780 362 K HA 0.000 4.324 4.320 0.006 0.000 0.191 362 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 362 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543