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 1q0b_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 AKNILNKPEV DATA SEQUENCE N 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 0.000 174.893 174.900 -0.012 0.000 0.946 16 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 17 K N 0.569 120.959 120.400 -0.016 0.000 2.095 17 K HA 0.369 4.690 4.320 0.001 0.000 0.252 17 K C -0.217 176.372 176.600 -0.019 0.000 0.977 17 K CA -0.869 55.405 56.287 -0.021 0.000 0.900 17 K CB 1.087 33.570 32.500 -0.028 0.000 1.060 17 K HN 0.433 nan 8.250 nan 0.000 0.449 18 N N 1.705 120.391 118.700 -0.022 0.000 2.453 18 N HA 0.028 4.769 4.740 0.001 0.000 0.253 18 N C 0.035 175.538 175.510 -0.011 0.000 1.252 18 N CA 0.013 53.050 53.050 -0.022 0.000 0.917 18 N CB 0.671 39.139 38.487 -0.031 0.000 1.117 18 N HN 0.514 nan 8.380 nan 0.000 0.442 19 I N 0.427 120.995 120.570 -0.003 0.000 2.720 19 I HA -0.010 4.161 4.170 0.001 0.000 0.287 19 I C 0.567 176.701 176.117 0.027 0.000 1.090 19 I CA -0.407 60.905 61.300 0.020 0.000 1.384 19 I CB 0.761 38.780 38.000 0.031 0.000 1.420 19 I HN 0.412 nan 8.210 nan 0.000 0.575 20 Q N 5.909 125.736 119.800 0.045 0.000 2.274 20 Q HA 0.422 4.762 4.340 0.001 0.000 0.256 20 Q C -1.790 174.263 176.000 0.087 0.000 0.927 20 Q CA -0.650 55.187 55.803 0.056 0.000 0.939 20 Q CB 1.349 30.116 28.738 0.049 0.000 1.201 20 Q HN 0.594 nan 8.270 nan 0.000 0.426 21 V N 5.366 125.347 119.914 0.112 0.000 2.487 21 V HA 0.505 4.626 4.120 0.001 0.000 0.298 21 V C -0.260 175.924 176.094 0.149 0.000 1.028 21 V CA -0.676 61.713 62.300 0.148 0.000 0.860 21 V CB 1.500 33.459 31.823 0.227 0.000 0.991 21 V HN 0.681 nan 8.190 nan 0.000 0.427 22 V N 3.128 123.075 119.914 0.056 0.000 3.001 22 V HA 0.897 5.018 4.120 0.001 0.000 0.314 22 V C -0.793 175.209 176.094 -0.154 0.000 1.099 22 V CA -0.789 61.503 62.300 -0.013 0.000 0.989 22 V CB 2.234 34.124 31.823 0.111 0.000 1.040 22 V HN 0.469 nan 8.190 nan 0.000 0.434 23 V N 2.727 122.503 119.914 -0.231 0.000 2.604 23 V HA 0.685 4.806 4.120 0.001 0.000 0.305 23 V C -0.180 175.923 176.094 0.015 0.000 1.043 23 V CA -0.620 61.536 62.300 -0.240 0.000 0.888 23 V CB 1.809 33.334 31.823 -0.496 0.000 0.995 23 V HN 1.057 nan 8.190 nan 0.000 0.429 24 R N 2.729 123.265 120.500 0.060 0.000 2.513 24 R HA 0.623 4.964 4.340 0.001 0.000 0.301 24 R C -1.327 174.994 176.300 0.035 0.000 0.968 24 R CA -0.315 55.867 56.100 0.137 0.000 0.872 24 R CB 1.553 31.946 30.300 0.156 0.000 1.177 24 R HN 0.804 nan 8.270 nan 0.000 0.444 25 C N 5.479 124.792 119.300 0.023 0.000 2.329 25 C HA 0.564 5.025 4.460 0.001 0.000 0.329 25 C C 0.308 175.254 174.990 -0.073 0.000 1.275 25 C CA -0.696 58.296 59.018 -0.044 0.000 1.726 25 C CB 0.425 28.133 27.740 -0.054 0.000 2.291 25 C HN 1.006 nan 8.230 nan 0.000 0.514 26 R N 6.779 127.201 120.500 -0.130 0.000 2.528 26 R HA 0.720 5.061 4.340 0.001 0.000 0.271 26 R C -2.595 173.565 176.300 -0.234 0.000 1.056 26 R CA -0.924 55.071 56.100 -0.174 0.000 1.117 26 R CB 0.390 30.573 30.300 -0.195 0.000 1.085 26 R HN 0.540 nan 8.270 nan 0.000 0.530 27 P HA 0.142 nan 4.420 nan 0.000 0.278 27 P C -0.862 176.314 177.300 -0.208 0.000 1.266 27 P CA -0.543 62.444 63.100 -0.188 0.000 0.807 27 P CB 0.535 32.190 31.700 -0.076 0.000 1.094 28 F N 0.358 120.278 119.950 -0.050 0.000 2.450 28 F HA 0.122 4.649 4.527 0.001 0.000 0.339 28 F C 1.742 177.513 175.800 -0.050 0.000 1.146 28 F CA 0.255 58.227 58.000 -0.046 0.000 1.267 28 F CB 0.102 39.084 39.000 -0.031 0.000 1.178 28 F HN 0.329 nan 8.300 nan 0.000 0.585 29 N N 1.711 120.504 118.700 0.156 0.000 2.478 29 N HA 0.325 5.066 4.740 0.001 0.000 0.275 29 N C 0.654 176.206 175.510 0.070 0.000 1.221 29 N CA -0.845 52.245 53.050 0.067 0.000 0.979 29 N CB 1.276 39.778 38.487 0.026 0.000 1.202 29 N HN 0.536 nan 8.380 nan 0.000 0.564 30 L N -0.036 121.209 121.223 0.037 0.000 2.051 30 L HA -0.280 4.060 4.340 0.001 0.000 0.214 30 L C 2.716 179.599 176.870 0.022 0.000 1.076 30 L CA 2.014 56.869 54.840 0.026 0.000 0.758 30 L CB -0.724 41.345 42.059 0.017 0.000 0.890 30 L HN 0.804 nan 8.230 nan 0.000 0.433 31 A N -0.196 122.640 122.820 0.027 0.000 1.902 31 A HA -0.223 4.098 4.320 0.001 0.000 0.217 31 A C 2.159 179.757 177.584 0.024 0.000 1.181 31 A CA 1.800 53.851 52.037 0.023 0.000 0.623 31 A CB -0.396 18.619 19.000 0.025 0.000 0.818 31 A HN 0.477 nan 8.150 nan 0.000 0.443 32 E N -0.948 119.284 120.200 0.052 0.000 2.107 32 E HA -0.147 4.204 4.350 0.001 0.000 0.191 32 E C 2.298 178.859 176.600 -0.065 0.000 0.982 32 E CA 0.966 57.394 56.400 0.047 0.000 0.809 32 E CB -0.164 29.676 29.700 0.232 0.000 0.756 32 E HN 0.628 nan 8.360 nan 0.000 0.459 33 R N 1.734 122.213 120.500 -0.035 0.000 2.081 33 R HA -0.123 4.217 4.340 0.001 0.000 0.235 33 R C 1.985 178.245 176.300 -0.066 0.000 1.131 33 R CA 1.397 57.449 56.100 -0.081 0.000 0.960 33 R CB -0.030 30.262 30.300 -0.014 0.000 0.856 33 R HN -0.087 nan 8.270 nan 0.000 0.436 34 K N -0.336 120.044 120.400 -0.033 0.000 2.555 34 K HA 0.006 4.326 4.320 0.001 0.000 0.193 34 K C 0.449 177.031 176.600 -0.030 0.000 1.032 34 K CA 0.766 57.038 56.287 -0.025 0.000 1.004 34 K CB 0.231 32.725 32.500 -0.010 0.000 0.804 34 K HN 0.313 nan 8.250 nan 0.000 0.496 35 A N -0.254 122.539 122.820 -0.045 0.000 2.571 35 A HA 0.179 4.500 4.320 0.001 0.000 0.274 35 A C 0.129 177.677 177.584 -0.060 0.000 1.196 35 A CA -0.205 51.809 52.037 -0.038 0.000 0.957 35 A CB 0.385 19.374 19.000 -0.018 0.000 1.150 35 A HN 0.146 nan 8.150 nan 0.000 0.539 36 S N -0.200 115.443 115.700 -0.095 0.000 3.550 36 S HA -0.174 4.296 4.470 0.001 0.000 0.372 36 S C 0.663 175.181 174.600 -0.137 0.000 0.966 36 S CA 0.399 58.529 58.200 -0.118 0.000 1.229 36 S CB -2.069 61.089 63.200 -0.070 0.000 0.917 36 S HN 1.714 nan 8.310 nan 0.000 0.496 37 A N 2.103 124.763 122.820 -0.267 0.000 2.483 37 A HA 0.420 4.741 4.320 0.001 0.000 0.238 37 A C 0.521 177.920 177.584 -0.308 0.000 1.070 37 A CA -0.038 51.830 52.037 -0.282 0.000 0.770 37 A CB 0.116 18.803 19.000 -0.522 0.000 1.008 37 A HN 0.713 nan 8.150 nan 0.000 0.497 38 H N 1.070 120.043 119.070 -0.162 0.000 2.519 38 H HA 0.496 5.053 4.556 0.001 0.000 0.316 38 H C -0.295 175.145 175.328 0.186 0.000 1.065 38 H CA -0.388 55.644 56.048 -0.028 0.000 1.264 38 H CB 0.772 30.537 29.762 0.004 0.000 1.413 38 H HN 0.405 nan 8.280 nan 0.000 0.465 39 S N 3.505 119.377 115.700 0.287 0.000 2.481 39 S HA 0.141 4.612 4.470 0.001 0.000 0.276 39 S C 1.468 176.147 174.600 0.132 0.000 1.247 39 S CA -0.819 57.588 58.200 0.345 0.000 1.053 39 S CB -0.503 62.911 63.200 0.358 0.000 0.925 39 S HN 0.682 nan 8.310 nan 0.000 0.491 40 I N 3.283 123.883 120.570 0.051 0.000 3.812 40 I HA 0.388 4.559 4.170 0.001 0.000 0.320 40 I C -0.574 175.569 176.117 0.043 0.000 1.276 40 I CA -0.277 61.050 61.300 0.045 0.000 1.164 40 I CB 0.227 38.238 38.000 0.018 0.000 1.009 40 I HN 0.238 nan 8.210 nan 0.000 0.431 41 V N 1.726 121.659 119.914 0.032 0.000 2.495 41 V HA 0.432 4.552 4.120 0.001 0.000 0.298 41 V C -0.387 175.731 176.094 0.039 0.000 1.031 41 V CA -0.447 61.870 62.300 0.027 0.000 0.871 41 V CB 1.689 33.503 31.823 -0.015 0.000 0.988 41 V HN 0.247 nan 8.190 nan 0.000 0.432 42 E N 2.648 122.878 120.200 0.050 0.000 2.224 42 E HA 0.501 4.851 4.350 0.001 0.000 0.265 42 E C -1.538 175.093 176.600 0.052 0.000 0.878 42 E CA -0.455 55.975 56.400 0.050 0.000 0.759 42 E CB 1.940 31.670 29.700 0.049 0.000 1.164 42 E HN 0.680 nan 8.360 nan 0.000 0.414 43 C N 2.367 121.694 119.300 0.045 0.000 2.322 43 C HA 0.381 4.841 4.460 0.001 0.000 0.324 43 C C -0.374 174.638 174.990 0.037 0.000 1.284 43 C CA -0.756 58.288 59.018 0.044 0.000 1.606 43 C CB 0.595 28.357 27.740 0.037 0.000 2.251 43 C HN 0.652 nan 8.230 nan 0.000 0.502 44 D N 4.198 124.619 120.400 0.035 0.000 2.464 44 D HA 0.287 4.927 4.640 0.001 0.000 0.243 44 D C -1.154 175.152 176.300 0.010 0.000 1.104 44 D CA -1.918 52.096 54.000 0.024 0.000 0.883 44 D CB 1.533 42.348 40.800 0.025 0.000 1.050 44 D HN 0.237 nan 8.370 nan 0.000 0.524 45 P HA -0.183 nan 4.420 nan 0.000 0.215 45 P C 1.587 178.875 177.300 -0.019 0.000 1.157 45 P CA 1.212 64.294 63.100 -0.030 0.000 0.868 45 P CB 0.106 31.797 31.700 -0.016 0.000 0.788 46 V N -1.164 118.749 119.914 -0.002 0.000 2.343 46 V HA -0.131 3.989 4.120 0.001 0.000 0.247 46 V C 2.572 178.666 176.094 -0.000 0.000 1.051 46 V CA 1.707 64.007 62.300 0.000 0.000 1.036 46 V CB -1.687 30.139 31.823 0.006 0.000 0.654 46 V HN -0.057 nan 8.190 nan 0.000 0.451 47 R N 0.091 120.594 120.500 0.004 0.000 2.275 47 R HA 0.139 4.480 4.340 0.001 0.000 0.199 47 R C 0.533 176.840 176.300 0.011 0.000 0.989 47 R CA 0.287 56.390 56.100 0.005 0.000 1.016 47 R CB -0.061 30.243 30.300 0.007 0.000 0.918 47 R HN 0.600 nan 8.270 nan 0.000 0.473 48 K N 1.057 121.463 120.400 0.010 0.000 3.096 48 K HA -0.196 4.124 4.320 0.001 0.000 0.266 48 K C -1.067 175.581 176.600 0.080 0.000 1.043 48 K CA 0.902 57.203 56.287 0.023 0.000 0.758 48 K CB -1.189 31.323 32.500 0.019 0.000 1.260 48 K HN 0.371 nan 8.250 nan 0.000 0.481 49 E N 0.027 120.274 120.200 0.078 0.000 2.277 49 E HA 0.566 4.917 4.350 0.001 0.000 0.266 49 E C -1.144 175.543 176.600 0.145 0.000 0.901 49 E CA -1.041 55.429 56.400 0.118 0.000 0.782 49 E CB 2.946 32.679 29.700 0.055 0.000 1.228 49 E HN 0.030 nan 8.360 nan 0.000 0.424 50 V N 1.287 121.336 119.914 0.225 0.000 2.531 50 V HA 0.549 4.670 4.120 0.001 0.000 0.301 50 V C -1.203 175.011 176.094 0.201 0.000 1.034 50 V CA -0.205 62.217 62.300 0.204 0.000 0.865 50 V CB 1.781 33.750 31.823 0.244 0.000 0.995 50 V HN 0.616 nan 8.190 nan 0.000 0.424 51 S N 4.946 120.721 115.700 0.125 0.000 2.500 51 S HA 0.840 5.311 4.470 0.001 0.000 0.301 51 S C -1.141 173.516 174.600 0.095 0.000 1.092 51 S CA -0.496 57.759 58.200 0.090 0.000 1.030 51 S CB 1.641 64.866 63.200 0.042 0.000 1.031 51 S HN 0.818 nan 8.310 nan 0.000 0.483 52 V N 5.398 125.372 119.914 0.101 0.000 2.487 52 V HA 0.525 4.646 4.120 0.001 0.000 0.298 52 V C 0.229 176.363 176.094 0.066 0.000 1.028 52 V CA -0.960 61.395 62.300 0.092 0.000 0.860 52 V CB 1.583 33.482 31.823 0.128 0.000 0.991 52 V HN 0.889 nan 8.190 nan 0.000 0.427 53 R N 2.009 122.544 120.500 0.060 0.000 2.296 53 R HA 0.210 4.551 4.340 0.001 0.000 0.323 53 R C 0.866 177.200 176.300 0.057 0.000 1.067 53 R CA 0.305 56.438 56.100 0.056 0.000 0.946 53 R CB 0.858 31.200 30.300 0.069 0.000 0.991 53 R HN 0.853 nan 8.270 nan 0.000 0.448 54 T N 1.818 116.401 114.554 0.048 0.000 3.086 54 T HA 0.300 4.651 4.350 0.001 0.000 0.250 54 T C 0.134 174.860 174.700 0.044 0.000 1.074 54 T CA 0.599 62.728 62.100 0.048 0.000 0.988 54 T CB 0.173 69.066 68.868 0.042 0.000 0.988 54 T HN 0.824 nan 8.240 nan 0.000 0.530 55 G N -1.506 107.320 108.800 0.044 0.000 2.338 55 G HA2 0.511 4.471 3.960 0.001 0.000 0.295 55 G HA3 0.511 4.471 3.960 0.001 0.000 0.295 55 G C -0.007 174.915 174.900 0.037 0.000 1.461 55 G CA -0.138 44.986 45.100 0.040 0.000 0.817 55 G HN 0.790 nan 8.290 nan 0.000 0.556 56 G N -1.277 107.542 108.800 0.032 0.000 2.584 56 G HA2 0.178 4.139 3.960 0.001 0.000 0.229 56 G HA3 0.178 4.139 3.960 0.001 0.000 0.229 56 G C -0.357 174.560 174.900 0.028 0.000 1.320 56 G CA 0.152 45.267 45.100 0.024 0.000 0.891 56 G HN 1.488 nan 8.290 nan 0.000 0.573 57 L N -0.641 120.595 121.223 0.021 0.000 2.230 57 L HA 0.710 5.050 4.340 0.001 0.000 0.255 57 L C 2.028 178.913 176.870 0.025 0.000 1.039 57 L CA -0.191 54.660 54.840 0.018 0.000 0.846 57 L CB 1.747 43.806 42.059 -0.000 0.000 1.419 57 L HN 1.287 nan 8.230 nan 0.000 0.435 58 A N -0.356 122.479 122.820 0.025 0.000 2.015 58 A HA -0.197 4.124 4.320 0.001 0.000 0.219 58 A C 1.524 179.118 177.584 0.017 0.000 1.163 58 A CA 1.964 54.018 52.037 0.028 0.000 0.646 58 A CB -0.537 18.480 19.000 0.029 0.000 0.806 58 A HN 0.884 nan 8.150 nan 0.000 0.448 59 D N -1.185 119.221 120.400 0.010 0.000 2.183 59 D HA -0.021 4.619 4.640 0.001 0.000 0.203 59 D C 0.722 177.026 176.300 0.007 0.000 0.969 59 D CA 1.129 55.133 54.000 0.006 0.000 0.842 59 D CB 0.090 40.890 40.800 0.001 0.000 0.957 59 D HN 0.367 nan 8.370 nan 0.000 0.484 60 K N -0.450 119.955 120.400 0.008 0.000 2.587 60 K HA 0.367 4.687 4.320 0.001 0.000 0.256 60 K C -1.675 174.932 176.600 0.012 0.000 0.974 60 K CA -0.491 55.801 56.287 0.008 0.000 0.855 60 K CB 1.200 33.702 32.500 0.005 0.000 1.292 60 K HN 0.092 nan 8.250 nan 0.000 0.444 61 S N 0.880 116.587 115.700 0.013 0.000 2.688 61 S HA 0.642 5.113 4.470 0.001 0.000 0.275 61 S C -1.114 173.492 174.600 0.011 0.000 1.175 61 S CA -0.848 57.362 58.200 0.017 0.000 0.818 61 S CB 1.758 64.974 63.200 0.027 0.000 1.157 61 S HN 0.319 nan 8.310 nan 0.000 0.482 62 S N 0.044 115.752 115.700 0.014 0.000 2.532 62 S HA 0.794 5.265 4.470 0.001 0.000 0.301 62 S C -0.607 173.998 174.600 0.009 0.000 1.083 62 S CA -0.894 57.309 58.200 0.006 0.000 1.025 62 S CB 1.143 64.347 63.200 0.007 0.000 1.056 62 S HN 0.666 nan 8.310 nan 0.000 0.494 63 R N 0.920 121.417 120.500 -0.005 0.000 2.799 63 R HA 0.548 4.889 4.340 0.001 0.000 0.270 63 R C -1.419 174.857 176.300 -0.041 0.000 1.010 63 R CA -1.133 54.964 56.100 -0.006 0.000 0.916 63 R CB 1.349 31.647 30.300 -0.003 0.000 1.228 63 R HN 0.336 nan 8.270 nan 0.000 0.469 64 K N 1.483 121.856 120.400 -0.044 0.000 2.463 64 K HA 0.413 4.734 4.320 0.001 0.000 0.255 64 K C -1.007 175.455 176.600 -0.231 0.000 0.942 64 K CA -0.482 55.711 56.287 -0.158 0.000 0.814 64 K CB 2.423 34.897 32.500 -0.044 0.000 1.122 64 K HN 0.563 nan 8.250 nan 0.000 0.425 65 T N 2.355 116.654 114.554 -0.426 0.000 2.885 65 T HA 0.653 5.004 4.350 0.001 0.000 0.285 65 T C -0.944 173.369 174.700 -0.645 0.000 1.019 65 T CA -0.515 61.391 62.100 -0.323 0.000 1.010 65 T CB 0.686 69.454 68.868 -0.166 0.000 1.022 65 T HN 0.303 nan 8.240 nan 0.000 0.466 66 Y N 0.415 120.656 120.300 -0.098 0.000 2.534 66 Y HA 0.547 5.097 4.550 0.001 0.000 0.345 66 Y C 0.509 176.275 175.900 -0.224 0.000 1.031 66 Y CA -1.210 56.712 58.100 -0.297 0.000 1.022 66 Y CB 1.996 40.284 38.460 -0.286 0.000 1.292 66 Y HN 0.690 nan 8.280 nan 0.000 0.459 67 T N -0.622 113.811 114.554 -0.201 0.000 2.824 67 T HA 0.817 5.168 4.350 0.001 0.000 0.280 67 T C -0.954 173.548 174.700 -0.331 0.000 0.995 67 T CA -0.458 61.578 62.100 -0.107 0.000 1.009 67 T CB 0.795 69.638 68.868 -0.043 0.000 0.955 67 T HN 0.369 nan 8.240 nan 0.000 0.452 68 F N 0.016 120.023 119.950 0.095 0.000 2.764 68 F HA 0.450 4.978 4.527 0.001 0.000 0.347 68 F C 1.334 177.134 175.800 0.002 0.000 1.151 68 F CA -1.244 56.792 58.000 0.060 0.000 1.021 68 F CB 1.186 40.212 39.000 0.044 0.000 1.438 68 F HN 0.495 nan 8.300 nan 0.000 0.516 69 D N 0.197 120.721 120.400 0.206 0.000 2.183 69 D HA 0.019 4.660 4.640 0.001 0.000 0.203 69 D C 0.116 176.427 176.300 0.018 0.000 0.969 69 D CA 1.731 55.779 54.000 0.080 0.000 0.842 69 D CB 0.313 41.154 40.800 0.068 0.000 0.957 69 D HN 0.239 nan 8.370 nan 0.000 0.484 70 M N -0.095 119.492 119.600 -0.021 0.000 2.471 70 M HA 0.285 4.766 4.480 0.001 0.000 0.284 70 M C -1.569 174.516 176.300 -0.358 0.000 1.203 70 M CA -0.568 54.584 55.300 -0.246 0.000 0.915 70 M CB 3.755 36.132 32.600 -0.371 0.000 1.734 70 M HN -0.432 nan 8.290 nan 0.000 0.485 71 V N 2.305 121.925 119.914 -0.489 0.000 2.577 71 V HA 0.588 4.709 4.120 0.001 0.000 0.303 71 V C -1.543 174.249 176.094 -0.502 0.000 1.042 71 V CA -0.519 61.562 62.300 -0.365 0.000 0.872 71 V CB 2.040 33.809 31.823 -0.090 0.000 0.998 71 V HN 0.626 nan 8.190 nan 0.000 0.423 72 F N 2.746 122.701 119.950 0.008 0.000 2.403 72 F HA 0.715 5.243 4.527 0.001 0.000 0.355 72 F C 0.961 176.761 175.800 0.000 0.000 1.119 72 F CA -0.619 57.387 58.000 0.010 0.000 1.007 72 F CB 1.627 40.634 39.000 0.012 0.000 1.194 72 F HN 0.585 nan 8.300 nan 0.000 0.443 73 G N 0.936 109.836 108.800 0.166 0.000 2.616 73 G HA2 0.400 4.361 3.960 0.001 0.000 0.268 73 G HA3 0.400 4.361 3.960 0.001 0.000 0.268 73 G C 0.913 175.858 174.900 0.074 0.000 1.213 73 G CA -0.195 44.958 45.100 0.089 0.000 0.926 73 G HN 0.842 nan 8.290 nan 0.000 0.523 74 A N -0.320 122.512 122.820 0.021 0.000 2.131 74 A HA -0.012 4.309 4.320 0.001 0.000 0.220 74 A C 2.428 180.019 177.584 0.013 0.000 1.158 74 A CA 2.115 54.144 52.037 -0.013 0.000 0.665 74 A CB -0.323 18.644 19.000 -0.056 0.000 0.795 74 A HN 0.483 nan 8.150 nan 0.000 0.460 75 S N -0.397 115.328 115.700 0.043 0.000 2.496 75 S HA 0.004 4.475 4.470 0.001 0.000 0.224 75 S C 0.819 175.453 174.600 0.057 0.000 0.996 75 S CA 0.406 58.635 58.200 0.048 0.000 0.927 75 S CB -0.202 63.031 63.200 0.056 0.000 0.774 75 S HN 0.605 nan 8.310 nan 0.000 0.524 76 T N 3.768 118.368 114.554 0.077 0.000 2.871 76 T HA 0.080 4.431 4.350 0.001 0.000 0.296 76 T C 0.209 174.930 174.700 0.035 0.000 0.998 76 T CA 0.575 62.718 62.100 0.071 0.000 1.162 76 T CB 0.292 69.218 68.868 0.097 0.000 0.947 76 T HN 0.231 nan 8.240 nan 0.000 0.536 77 K N 2.538 122.951 120.400 0.022 0.000 2.098 77 K HA 0.195 4.516 4.320 0.001 0.000 0.257 77 K C 1.549 178.141 176.600 -0.013 0.000 0.999 77 K CA -0.944 55.358 56.287 0.024 0.000 0.924 77 K CB 0.687 33.194 32.500 0.013 0.000 1.028 77 K HN 0.472 nan 8.250 nan 0.000 0.466 78 Q N 1.029 120.827 119.800 -0.003 0.000 2.112 78 Q HA -0.224 4.117 4.340 0.001 0.000 0.206 78 Q C 1.884 177.852 176.000 -0.054 0.000 0.987 78 Q CA 1.657 57.423 55.803 -0.062 0.000 0.858 78 Q CB -0.244 28.416 28.738 -0.129 0.000 0.905 78 Q HN 0.680 nan 8.270 nan 0.000 0.420 79 I N 1.136 121.678 120.570 -0.046 0.000 2.361 79 I HA -0.261 3.909 4.170 0.001 0.000 0.251 79 I C 1.112 177.245 176.117 0.027 0.000 1.133 79 I CA 1.175 62.469 61.300 -0.010 0.000 1.413 79 I CB 0.030 38.009 38.000 -0.035 0.000 1.073 79 I HN 0.084 nan 8.210 nan 0.000 0.424 80 D N 0.133 120.522 120.400 -0.018 0.000 2.144 80 D HA -0.131 4.510 4.640 0.001 0.000 0.200 80 D C 2.316 178.539 176.300 -0.128 0.000 0.978 80 D CA 1.124 55.110 54.000 -0.023 0.000 0.833 80 D CB -0.175 40.621 40.800 -0.006 0.000 0.961 80 D HN 0.260 nan 8.370 nan 0.000 0.470 81 V N 0.671 120.421 119.914 -0.273 0.000 2.358 81 V HA -0.252 3.869 4.120 0.001 0.000 0.246 81 V C 2.209 178.194 176.094 -0.181 0.000 1.047 81 V CA 1.261 63.279 62.300 -0.471 0.000 1.035 81 V CB -0.628 30.934 31.823 -0.435 0.000 0.658 81 V HN 0.154 nan 8.190 nan 0.000 0.452 82 Y N 1.251 121.463 120.300 -0.148 0.000 2.114 82 Y HA -0.222 4.329 4.550 0.001 0.000 0.284 82 Y C 2.776 178.653 175.900 -0.038 0.000 1.143 82 Y CA 1.834 59.886 58.100 -0.080 0.000 1.135 82 Y CB -0.172 38.246 38.460 -0.070 0.000 0.980 82 Y HN 0.065 nan 8.280 nan 0.000 0.499 83 R N -0.558 119.996 120.500 0.090 0.000 2.091 83 R HA -0.147 4.193 4.340 0.001 0.000 0.238 83 R C 2.390 178.680 176.300 -0.016 0.000 1.136 83 R CA 1.712 57.842 56.100 0.049 0.000 0.959 83 R CB -0.457 29.900 30.300 0.095 0.000 0.856 83 R HN 0.276 nan 8.270 nan 0.000 0.437 84 S N -0.071 115.642 115.700 0.022 0.000 2.357 84 S HA -0.049 4.422 4.470 0.001 0.000 0.221 84 S C 2.051 176.686 174.600 0.059 0.000 1.031 84 S CA 1.059 59.315 58.200 0.094 0.000 0.982 84 S CB 0.094 63.467 63.200 0.288 0.000 0.853 84 S HN 0.067 nan 8.310 nan 0.000 0.458 85 V N 0.895 120.813 119.914 0.007 0.000 2.521 85 V HA 0.047 4.168 4.120 0.001 0.000 0.239 85 V C 2.198 178.208 176.094 -0.139 0.000 1.053 85 V CA 0.797 63.089 62.300 -0.014 0.000 1.073 85 V CB -0.387 31.457 31.823 0.035 0.000 0.746 85 V HN 0.302 nan 8.190 nan 0.000 0.476 86 V N -1.029 118.694 119.914 -0.319 0.000 2.346 86 V HA -0.219 3.902 4.120 0.001 0.000 0.244 86 V C 2.519 178.318 176.094 -0.492 0.000 1.037 86 V CA 1.669 63.688 62.300 -0.468 0.000 1.029 86 V CB -0.787 30.572 31.823 -0.773 0.000 0.663 86 V HN 0.681 nan 8.190 nan 0.000 0.454 87 C N 1.475 120.407 119.300 -0.613 0.000 2.363 87 C HA -0.162 4.299 4.460 0.001 0.000 0.274 87 C C 0.651 175.556 174.990 -0.141 0.000 1.183 87 C CA 2.334 61.174 59.018 -0.297 0.000 1.771 87 C CB -1.589 26.069 27.740 -0.136 0.000 2.059 87 C HN 0.444 nan 8.230 nan 0.000 0.455 88 P HA -0.040 nan 4.420 nan 0.000 0.217 88 P C 1.524 178.785 177.300 -0.065 0.000 1.150 88 P CA 1.512 64.572 63.100 -0.067 0.000 0.832 88 P CB -0.175 31.494 31.700 -0.052 0.000 0.787 89 I N -1.540 118.979 120.570 -0.084 0.000 2.353 89 I HA -0.185 3.986 4.170 0.001 0.000 0.248 89 I C 2.138 178.230 176.117 -0.042 0.000 1.119 89 I CA 0.863 62.126 61.300 -0.061 0.000 1.417 89 I CB -0.527 37.434 38.000 -0.065 0.000 1.078 89 I HN -0.068 nan 8.210 nan 0.000 0.421 90 L N 0.808 121.996 121.223 -0.059 0.000 2.083 90 L HA -0.216 4.125 4.340 0.001 0.000 0.209 90 L C 1.920 178.781 176.870 -0.015 0.000 1.083 90 L CA 1.952 56.777 54.840 -0.024 0.000 0.752 90 L CB -0.803 41.254 42.059 -0.005 0.000 0.899 90 L HN 0.178 nan 8.230 nan 0.000 0.433 91 D N -0.427 119.962 120.400 -0.018 0.000 2.144 91 D HA -0.165 4.475 4.640 0.001 0.000 0.199 91 D C 2.016 178.332 176.300 0.027 0.000 0.984 91 D CA 1.072 55.069 54.000 -0.005 0.000 0.834 91 D CB 0.075 40.870 40.800 -0.007 0.000 0.955 91 D HN 0.451 nan 8.370 nan 0.000 0.465 92 E N 0.492 120.712 120.200 0.033 0.000 2.072 92 E HA -0.083 4.267 4.350 0.001 0.000 0.191 92 E C 2.482 179.188 176.600 0.177 0.000 0.985 92 E CA 0.288 56.750 56.400 0.102 0.000 0.801 92 E CB -0.252 29.447 29.700 -0.002 0.000 0.750 92 E HN 0.168 nan 8.360 nan 0.000 0.452 93 V N 1.851 121.816 119.914 0.086 0.000 2.343 93 V HA -0.231 3.890 4.120 0.001 0.000 0.247 93 V C 2.433 178.545 176.094 0.031 0.000 1.051 93 V CA 1.400 63.741 62.300 0.068 0.000 1.036 93 V CB -0.446 31.394 31.823 0.028 0.000 0.654 93 V HN 0.207 nan 8.190 nan 0.000 0.451 94 I N -0.726 119.845 120.570 0.002 0.000 2.454 94 I HA -0.266 3.905 4.170 0.001 0.000 0.254 94 I C 2.242 178.342 176.117 -0.028 0.000 1.156 94 I CA 1.536 62.811 61.300 -0.040 0.000 1.433 94 I CB -0.200 37.759 38.000 -0.068 0.000 1.082 94 I HN 0.307 nan 8.210 nan 0.000 0.432 95 M N -0.289 119.326 119.600 0.024 0.000 2.619 95 M HA 0.085 4.566 4.480 0.001 0.000 0.251 95 M C 1.309 177.526 176.300 -0.138 0.000 1.106 95 M CA 0.864 56.166 55.300 0.004 0.000 1.086 95 M CB 0.242 32.933 32.600 0.152 0.000 1.465 95 M HN 0.442 nan 8.290 nan 0.000 0.506 96 G N -0.259 108.472 108.800 -0.115 0.000 2.138 96 G HA2 -0.222 3.738 3.960 0.001 0.000 0.193 96 G HA3 -0.222 3.738 3.960 0.001 0.000 0.193 96 G C -0.422 174.324 174.900 -0.256 0.000 0.998 96 G CA -0.631 44.351 45.100 -0.196 0.000 0.668 96 G HN 0.378 nan 8.290 nan 0.000 0.516 97 Y N 0.416 120.708 120.300 -0.013 0.000 2.488 97 Y HA 0.574 5.124 4.550 0.001 0.000 0.325 97 Y C 0.931 176.825 175.900 -0.009 0.000 1.204 97 Y CA -0.779 57.315 58.100 -0.010 0.000 1.229 97 Y CB 0.988 39.441 38.460 -0.011 0.000 1.274 97 Y HN 0.155 nan 8.280 nan 0.000 0.493 98 N N 0.256 119.065 118.700 0.181 0.000 2.430 98 N HA 0.595 5.336 4.740 0.001 0.000 0.292 98 N C -1.662 173.889 175.510 0.070 0.000 1.051 98 N CA -0.401 52.702 53.050 0.088 0.000 0.917 98 N CB 0.924 39.445 38.487 0.057 0.000 1.164 98 N HN 0.360 nan 8.380 nan 0.000 0.484 99 C N 0.907 120.227 119.300 0.034 0.000 2.898 99 C HA 0.632 5.092 4.460 0.001 0.000 0.304 99 C C -0.303 174.668 174.990 -0.031 0.000 1.237 99 C CA -0.539 58.482 59.018 0.006 0.000 1.529 99 C CB 1.868 29.611 27.740 0.004 0.000 2.021 99 C HN 0.591 nan 8.230 nan 0.000 0.474 100 T N 2.392 116.910 114.554 -0.060 0.000 2.916 100 T HA 0.633 4.984 4.350 0.001 0.000 0.298 100 T C -1.002 173.598 174.700 -0.165 0.000 1.031 100 T CA -0.198 61.803 62.100 -0.166 0.000 0.993 100 T CB 0.952 69.660 68.868 -0.265 0.000 1.045 100 T HN 0.474 nan 8.240 nan 0.000 0.454 101 I N 3.124 123.572 120.570 -0.204 0.000 2.418 101 I HA 0.484 4.655 4.170 0.001 0.000 0.287 101 I C -1.050 174.986 176.117 -0.135 0.000 1.008 101 I CA -0.744 60.503 61.300 -0.087 0.000 1.104 101 I CB 1.318 39.304 38.000 -0.023 0.000 1.264 101 I HN 0.488 nan 8.210 nan 0.000 0.438 102 F N 4.183 124.180 119.950 0.078 0.000 2.425 102 F HA 0.703 5.231 4.527 0.001 0.000 0.331 102 F C 0.523 176.387 175.800 0.107 0.000 1.085 102 F CA -0.590 57.471 58.000 0.102 0.000 1.028 102 F CB 1.769 40.842 39.000 0.123 0.000 1.177 102 F HN 0.398 nan 8.300 nan 0.000 0.487 103 A N 3.267 126.281 122.820 0.323 0.000 2.304 103 A HA 0.610 4.931 4.320 0.001 0.000 0.314 103 A C -1.995 175.728 177.584 0.231 0.000 1.187 103 A CA -0.512 51.653 52.037 0.213 0.000 0.810 103 A CB 0.292 19.370 19.000 0.130 0.000 1.183 103 A HN 0.712 nan 8.150 nan 0.000 0.487 104 Y N 1.805 122.141 120.300 0.059 0.000 2.425 104 Y HA 0.664 5.214 4.550 0.001 0.000 0.344 104 Y C 0.222 176.082 175.900 -0.065 0.000 0.969 104 Y CA 0.373 58.461 58.100 -0.020 0.000 1.052 104 Y CB 2.025 40.449 38.460 -0.060 0.000 1.215 104 Y HN 1.327 nan 8.280 nan 0.000 0.451 105 G N 4.231 112.648 108.800 -0.639 0.000 2.336 105 G HA2 0.233 4.193 3.960 0.001 0.000 0.300 105 G HA3 0.233 4.193 3.960 0.001 0.000 0.300 105 G C -1.987 172.685 174.900 -0.381 0.000 1.375 105 G CA -0.916 43.954 45.100 -0.383 0.000 0.885 105 G HN 0.871 nan 8.290 nan 0.000 0.599 106 Q N -0.387 119.269 119.800 -0.241 0.000 2.417 106 Q HA 0.565 4.906 4.340 0.001 0.000 0.241 106 Q C 0.025 175.938 176.000 -0.144 0.000 1.008 106 Q CA -0.083 55.606 55.803 -0.191 0.000 0.901 106 Q CB 0.491 29.153 28.738 -0.127 0.000 1.259 106 Q HN 0.369 nan 8.270 nan 0.000 0.489 107 T N 1.473 115.953 114.554 -0.124 0.000 2.905 107 T HA 0.286 4.637 4.350 0.001 0.000 0.299 107 T C 1.058 175.716 174.700 -0.070 0.000 1.024 107 T CA 1.125 63.171 62.100 -0.090 0.000 1.151 107 T CB 0.052 68.875 68.868 -0.076 0.000 0.987 107 T HN 0.996 nan 8.240 nan 0.000 0.535 108 G N 2.420 111.187 108.800 -0.056 0.000 2.157 108 G HA2 -0.305 3.655 3.960 0.001 0.000 0.239 108 G HA3 -0.305 3.655 3.960 0.001 0.000 0.239 108 G C 0.845 175.706 174.900 -0.064 0.000 0.982 108 G CA 0.585 45.655 45.100 -0.050 0.000 0.650 108 G HN 0.988 nan 8.290 nan 0.000 0.527 109 T N -2.443 112.071 114.554 -0.066 0.000 3.060 109 T HA 0.481 4.831 4.350 0.001 0.000 0.249 109 T C 1.971 176.640 174.700 -0.052 0.000 1.079 109 T CA 1.453 63.509 62.100 -0.073 0.000 1.013 109 T CB 0.715 69.537 68.868 -0.076 0.000 0.975 109 T HN 2.125 nan 8.240 nan 0.000 0.518 110 G N 1.393 110.183 108.800 -0.017 0.000 2.145 110 G HA2 -0.181 3.780 3.960 0.001 0.000 0.145 110 G HA3 -0.181 3.780 3.960 0.001 0.000 0.145 110 G C 0.671 175.631 174.900 0.100 0.000 1.017 110 G CA 0.105 45.238 45.100 0.054 0.000 0.682 110 G HN 0.455 nan 8.290 nan 0.000 0.504 111 K N -0.265 120.164 120.400 0.049 0.000 2.002 111 K HA -0.056 4.265 4.320 0.001 0.000 0.209 111 K C 2.518 179.157 176.600 0.065 0.000 1.048 111 K CA 1.897 58.213 56.287 0.050 0.000 0.930 111 K CB -0.256 32.252 32.500 0.013 0.000 0.714 111 K HN 0.290 nan 8.250 nan 0.000 0.438 112 T N 0.971 115.565 114.554 0.067 0.000 2.821 112 T HA -0.113 4.238 4.350 0.001 0.000 0.267 112 T C 1.455 176.196 174.700 0.069 0.000 1.046 112 T CA 0.907 63.042 62.100 0.058 0.000 1.139 112 T CB -0.275 68.626 68.868 0.056 0.000 0.871 112 T HN 0.172 nan 8.240 nan 0.000 0.454 113 F N 2.029 121.970 119.950 -0.014 0.000 2.134 113 F HA -0.149 4.379 4.527 0.001 0.000 0.299 113 F C 2.412 178.199 175.800 -0.022 0.000 1.097 113 F CA 1.291 59.281 58.000 -0.017 0.000 1.264 113 F CB -0.627 38.360 39.000 -0.022 0.000 1.001 113 F HN 0.050 nan 8.300 nan 0.000 0.479 114 T N 0.771 115.380 114.554 0.090 0.000 2.737 114 T HA -0.143 4.208 4.350 0.001 0.000 0.265 114 T C 1.970 176.628 174.700 -0.070 0.000 1.038 114 T CA 1.628 63.728 62.100 -0.001 0.000 1.144 114 T CB -0.121 68.786 68.868 0.065 0.000 0.866 114 T HN 0.116 nan 8.240 nan 0.000 0.434 115 M N 0.955 120.534 119.600 -0.034 0.000 2.200 115 M HA 0.107 4.588 4.480 0.001 0.000 0.265 115 M C 1.905 178.146 176.300 -0.099 0.000 1.066 115 M CA 1.416 56.688 55.300 -0.046 0.000 1.127 115 M CB -0.856 31.740 32.600 -0.006 0.000 1.379 115 M HN 0.351 nan 8.290 nan 0.000 0.420 116 E N -0.711 119.422 120.200 -0.112 0.000 2.256 116 E HA 0.366 4.716 4.350 0.001 0.000 0.198 116 E C 0.907 177.400 176.600 -0.180 0.000 0.908 116 E CA 0.375 56.696 56.400 -0.133 0.000 0.915 116 E CB 0.504 30.155 29.700 -0.082 0.000 0.890 116 E HN 0.459 nan 8.360 nan 0.000 0.484 117 G N 1.366 109.998 108.800 -0.279 0.000 2.728 117 G HA2 -0.211 3.750 3.960 0.001 0.000 0.294 117 G HA3 -0.211 3.750 3.960 0.001 0.000 0.294 117 G C -0.685 174.083 174.900 -0.221 0.000 1.342 117 G CA -0.241 44.577 45.100 -0.469 0.000 0.866 117 G HN 0.172 nan 8.290 nan 0.000 0.534 118 E N -0.801 119.299 120.200 -0.167 0.000 2.459 118 E HA 0.655 5.006 4.350 0.001 0.000 0.275 118 E C -0.463 176.156 176.600 0.032 0.000 0.987 118 E CA -1.232 55.176 56.400 0.013 0.000 0.828 118 E CB 1.161 30.940 29.700 0.131 0.000 1.428 118 E HN 0.417 nan 8.360 nan 0.000 0.457 119 R N 0.457 121.005 120.500 0.080 0.000 2.428 119 R HA 0.439 4.780 4.340 0.001 0.000 0.294 119 R C -0.550 175.809 176.300 0.098 0.000 1.000 119 R CA -0.586 55.568 56.100 0.089 0.000 0.960 119 R CB 1.275 31.644 30.300 0.115 0.000 1.076 119 R HN 0.392 nan 8.270 nan 0.000 0.475 120 S N 4.526 120.292 115.700 0.109 0.000 2.549 120 S HA 0.180 4.651 4.470 0.001 0.000 0.283 120 S C -1.821 172.859 174.600 0.132 0.000 1.320 120 S CA -0.766 57.521 58.200 0.145 0.000 1.058 120 S CB 0.442 63.794 63.200 0.253 0.000 0.882 120 S HN 0.405 nan 8.310 nan 0.000 0.498 121 P HA 0.081 nan 4.420 nan 0.000 0.268 121 P C -0.044 177.291 177.300 0.058 0.000 1.208 121 P CA 0.072 63.217 63.100 0.075 0.000 0.777 121 P CB 0.139 31.877 31.700 0.063 0.000 0.875 122 N N 0.821 119.546 118.700 0.041 0.000 2.747 122 N HA -0.191 4.549 4.740 0.001 0.000 0.249 122 N C -0.497 175.018 175.510 0.008 0.000 1.107 122 N CA 1.308 54.370 53.050 0.020 0.000 0.707 122 N CB -1.676 36.816 38.487 0.007 0.000 1.054 122 N HN 0.623 nan 8.380 nan 0.000 0.555 123 E N -1.354 118.861 120.200 0.026 0.000 2.269 123 E HA -0.338 4.013 4.350 0.001 0.000 0.223 123 E C 0.581 177.164 176.600 -0.030 0.000 1.244 123 E CA 0.894 57.304 56.400 0.017 0.000 0.713 123 E CB -0.849 28.857 29.700 0.010 0.000 1.178 123 E HN 0.696 nan 8.360 nan 0.000 0.370 124 E N -0.666 119.507 120.200 -0.044 0.000 2.158 124 E HA -0.100 4.251 4.350 0.001 0.000 0.191 124 E C -0.012 176.336 176.600 -0.421 0.000 0.982 124 E CA 0.929 57.181 56.400 -0.247 0.000 0.823 124 E CB 0.354 29.873 29.700 -0.301 0.000 0.766 124 E HN 0.324 nan 8.360 nan 0.000 0.468 125 Y N -0.561 119.712 120.300 -0.045 0.000 2.605 125 Y HA 0.227 4.778 4.550 0.001 0.000 0.343 125 Y C 0.368 176.210 175.900 -0.097 0.000 1.036 125 Y CA -1.141 56.913 58.100 -0.077 0.000 1.065 125 Y CB 1.471 39.877 38.460 -0.091 0.000 1.288 125 Y HN -0.194 nan 8.280 nan 0.000 0.481 126 T N -1.807 112.766 114.554 0.031 0.000 2.828 126 T HA 0.005 4.356 4.350 0.001 0.000 0.290 126 T C 1.117 175.725 174.700 -0.154 0.000 1.019 126 T CA -0.651 61.397 62.100 -0.086 0.000 1.031 126 T CB 0.589 69.355 68.868 -0.170 0.000 1.001 126 T HN 0.944 nan 8.240 nan 0.000 0.531 127 W N 1.951 123.053 121.300 -0.331 0.000 2.342 127 W HA -0.162 4.499 4.660 0.001 0.000 0.297 127 W C 1.253 177.596 176.519 -0.294 0.000 1.213 127 W CA 1.575 58.678 57.345 -0.403 0.000 1.251 127 W CB -0.830 28.163 29.460 -0.778 0.000 1.136 127 W HN 0.946 nan 8.180 nan 0.000 0.526 128 E N 0.627 119.987 120.200 -1.399 0.000 2.478 128 E HA -0.122 4.229 4.350 0.001 0.000 0.198 128 E C 1.188 177.318 176.600 -0.784 0.000 1.046 128 E CA 1.143 56.663 56.400 -1.467 0.000 0.870 128 E CB -0.357 28.215 29.700 -1.880 0.000 0.818 128 E HN 0.459 nan 8.360 nan 0.000 0.527 129 E N 0.606 120.508 120.200 -0.497 0.000 2.562 129 E HA 0.029 4.380 4.350 0.001 0.000 0.214 129 E C -0.292 176.085 176.600 -0.372 0.000 0.979 129 E CA -0.294 55.910 56.400 -0.325 0.000 1.002 129 E CB 0.475 30.086 29.700 -0.147 0.000 1.048 129 E HN 0.129 nan 8.360 nan 0.000 0.488 130 D N 1.869 122.065 120.400 -0.341 0.000 2.382 130 D HA -0.005 4.636 4.640 0.001 0.000 0.259 130 D C -1.732 174.315 176.300 -0.421 0.000 1.224 130 D CA -1.643 52.108 54.000 -0.415 0.000 0.894 130 D CB 1.313 42.015 40.800 -0.164 0.000 1.127 130 D HN -0.068 nan 8.370 nan 0.000 0.487 131 P HA -0.042 nan 4.420 nan 0.000 0.222 131 P C 1.216 178.397 177.300 -0.200 0.000 1.147 131 P CA 0.704 63.601 63.100 -0.339 0.000 0.790 131 P CB 0.268 31.763 31.700 -0.340 0.000 0.780 132 L N -2.033 119.086 121.223 -0.175 0.000 2.592 132 L HA 0.205 4.546 4.340 0.001 0.000 0.227 132 L C 1.075 177.789 176.870 -0.260 0.000 1.127 132 L CA -0.538 54.222 54.840 -0.134 0.000 0.884 132 L CB -0.603 41.457 42.059 0.001 0.000 1.065 132 L HN -0.114 nan 8.230 nan 0.000 0.457 133 A N 0.508 123.206 122.820 -0.205 0.000 2.498 133 A HA 0.440 4.761 4.320 0.001 0.000 0.239 133 A C 0.781 178.223 177.584 -0.237 0.000 1.068 133 A CA 0.509 52.442 52.037 -0.173 0.000 0.766 133 A CB 0.113 19.048 19.000 -0.109 0.000 1.003 133 A HN 0.279 nan 8.150 nan 0.000 0.497 134 G N 0.077 108.740 108.800 -0.228 0.000 2.606 134 G HA2 0.437 4.398 3.960 0.001 0.000 0.262 134 G HA3 0.437 4.398 3.960 0.001 0.000 0.262 134 G C 0.929 175.767 174.900 -0.103 0.000 1.394 134 G CA -0.335 44.632 45.100 -0.223 0.000 1.044 134 G HN 0.623 nan 8.290 nan 0.000 0.553 135 I N -0.177 120.361 120.570 -0.053 0.000 2.179 135 I HA -0.168 4.002 4.170 0.001 0.000 0.242 135 I C 2.651 178.777 176.117 0.015 0.000 1.088 135 I CA 1.050 62.382 61.300 0.053 0.000 1.357 135 I CB -0.238 37.784 38.000 0.036 0.000 1.051 135 I HN 0.354 nan 8.210 nan 0.000 0.409 136 I N 1.141 121.645 120.570 -0.110 0.000 2.099 136 I HA -0.211 3.959 4.170 0.001 0.000 0.239 136 I C -0.225 175.814 176.117 -0.131 0.000 1.066 136 I CA 1.656 62.813 61.300 -0.238 0.000 1.324 136 I CB -1.900 35.773 38.000 -0.545 0.000 1.037 136 I HN 0.198 nan 8.210 nan 0.000 0.401 137 P HA -0.142 nan 4.420 nan 0.000 0.218 137 P C 1.471 178.878 177.300 0.179 0.000 1.149 137 P CA 1.554 64.711 63.100 0.096 0.000 0.817 137 P CB -0.150 31.640 31.700 0.149 0.000 0.785 138 R N -0.538 119.967 120.500 0.007 0.000 2.075 138 R HA -0.030 4.311 4.340 0.001 0.000 0.232 138 R C 2.476 178.722 176.300 -0.090 0.000 1.126 138 R CA 1.809 57.800 56.100 -0.181 0.000 0.963 138 R CB -1.101 28.863 30.300 -0.559 0.000 0.858 138 R HN 0.192 nan 8.270 nan 0.000 0.435 139 T N 1.623 116.242 114.554 0.110 0.000 2.708 139 T HA -0.083 4.268 4.350 0.001 0.000 0.266 139 T C 1.884 176.687 174.700 0.173 0.000 1.037 139 T CA 1.036 63.274 62.100 0.230 0.000 1.146 139 T CB -0.144 68.849 68.868 0.209 0.000 0.865 139 T HN 0.109 nan 8.240 nan 0.000 0.435 140 L N 0.009 121.351 121.223 0.198 0.000 2.017 140 L HA -0.147 4.194 4.340 0.001 0.000 0.208 140 L C 2.586 179.705 176.870 0.415 0.000 1.073 140 L CA 1.695 56.702 54.840 0.278 0.000 0.745 140 L CB -0.591 41.661 42.059 0.321 0.000 0.894 140 L HN 0.335 nan 8.230 nan 0.000 0.432 141 H N -0.365 118.915 119.070 0.350 0.000 2.353 141 H HA -0.165 4.391 4.556 0.001 0.000 0.300 141 H C 2.344 177.802 175.328 0.217 0.000 1.090 141 H CA 1.545 57.796 56.048 0.338 0.000 1.327 141 H CB 0.197 30.039 29.762 0.133 0.000 1.383 141 H HN 0.185 nan 8.280 nan 0.000 0.508 142 Q N 0.044 119.918 119.800 0.124 0.000 2.224 142 Q HA -0.075 4.265 4.340 0.001 0.000 0.203 142 Q C 2.629 178.612 176.000 -0.027 0.000 0.970 142 Q CA 1.027 56.850 55.803 0.034 0.000 0.865 142 Q CB -0.049 28.751 28.738 0.103 0.000 0.922 142 Q HN 0.603 nan 8.270 nan 0.000 0.445 143 I N -0.123 120.405 120.570 -0.071 0.000 2.163 143 I HA -0.279 3.892 4.170 0.001 0.000 0.243 143 I C 1.786 177.670 176.117 -0.388 0.000 1.085 143 I CA 1.222 62.355 61.300 -0.278 0.000 1.347 143 I CB -0.330 37.432 38.000 -0.395 0.000 1.044 143 I HN 0.066 nan 8.210 nan 0.000 0.408 144 F N 0.807 120.723 119.950 -0.058 0.000 2.234 144 F HA -0.190 4.338 4.527 0.001 0.000 0.299 144 F C 2.523 178.282 175.800 -0.069 0.000 1.087 144 F CA 1.292 59.296 58.000 0.006 0.000 1.340 144 F CB -0.510 38.528 39.000 0.062 0.000 1.031 144 F HN 0.031 nan 8.300 nan 0.000 0.500 145 E N 0.620 120.827 120.200 0.011 0.000 2.028 145 E HA -0.125 4.226 4.350 0.001 0.000 0.190 145 E C 2.135 178.713 176.600 -0.037 0.000 0.984 145 E CA 1.166 57.546 56.400 -0.034 0.000 0.800 145 E CB -0.057 29.595 29.700 -0.081 0.000 0.758 145 E HN -0.062 nan 8.360 nan 0.000 0.448 146 K N -0.034 120.322 120.400 -0.075 0.000 2.103 146 K HA -0.065 4.255 4.320 0.001 0.000 0.207 146 K C 1.550 178.075 176.600 -0.126 0.000 1.048 146 K CA 0.922 57.156 56.287 -0.089 0.000 0.930 146 K CB -0.171 32.267 32.500 -0.103 0.000 0.716 146 K HN 0.275 nan 8.250 nan 0.000 0.444 147 L N 0.949 122.040 121.223 -0.220 0.000 2.791 147 L HA 0.087 4.428 4.340 0.001 0.000 0.239 147 L C 1.952 178.816 176.870 -0.009 0.000 1.203 147 L CA -0.129 54.560 54.840 -0.253 0.000 1.002 147 L CB -0.016 41.562 42.059 -0.800 0.000 1.295 147 L HN 0.080 nan 8.230 nan 0.000 0.504 148 T N 1.213 115.792 114.554 0.043 0.000 2.665 148 T HA -0.190 4.161 4.350 0.001 0.000 0.268 148 T C 0.718 175.489 174.700 0.119 0.000 1.035 148 T CA 2.287 64.460 62.100 0.121 0.000 1.151 148 T CB -0.007 68.906 68.868 0.075 0.000 0.862 148 T HN 0.652 nan 8.240 nan 0.000 0.438 149 D N -0.161 120.282 120.400 0.073 0.000 3.404 149 D HA 0.107 4.748 4.640 0.001 0.000 0.329 149 D C 0.003 176.329 176.300 0.042 0.000 1.421 149 D CA -0.520 53.520 54.000 0.065 0.000 0.742 149 D CB -1.263 39.569 40.800 0.052 0.000 1.290 149 D HN 0.425 nan 8.370 nan 0.000 0.600 150 N N 0.650 119.371 118.700 0.035 0.000 2.235 150 N HA 0.222 4.963 4.740 0.001 0.000 0.209 150 N C 1.434 176.957 175.510 0.021 0.000 1.122 150 N CA 0.304 53.364 53.050 0.017 0.000 0.845 150 N CB 0.339 38.823 38.487 -0.005 0.000 1.004 150 N HN 0.439 nan 8.380 nan 0.000 0.499 151 G N -0.744 108.079 108.800 0.039 0.000 2.157 151 G HA2 -0.236 3.725 3.960 0.001 0.000 0.248 151 G HA3 -0.236 3.725 3.960 0.001 0.000 0.248 151 G C -0.295 174.631 174.900 0.043 0.000 0.979 151 G CA 0.434 45.556 45.100 0.037 0.000 0.650 151 G HN 0.432 nan 8.290 nan 0.000 0.529 152 T N 2.195 116.786 114.554 0.062 0.000 2.753 152 T HA 0.504 4.854 4.350 0.001 0.000 0.297 152 T C -0.081 174.734 174.700 0.191 0.000 0.981 152 T CA -0.472 61.673 62.100 0.075 0.000 0.956 152 T CB 1.598 70.478 68.868 0.021 0.000 0.936 152 T HN 0.232 nan 8.240 nan 0.000 0.463 153 E N 3.130 123.414 120.200 0.140 0.000 2.354 153 E HA 0.502 4.853 4.350 0.001 0.000 0.269 153 E C -0.353 176.379 176.600 0.220 0.000 1.036 153 E CA -0.148 56.337 56.400 0.142 0.000 0.876 153 E CB 0.928 30.653 29.700 0.041 0.000 1.009 153 E HN 0.665 nan 8.360 nan 0.000 0.416 154 F N -1.713 118.234 119.950 -0.006 0.000 2.713 154 F HA 0.554 5.082 4.527 0.001 0.000 0.311 154 F C -1.005 174.809 175.800 0.024 0.000 1.141 154 F CA -1.059 56.932 58.000 -0.014 0.000 0.939 154 F CB 1.131 40.104 39.000 -0.046 0.000 1.325 154 F HN 0.240 nan 8.300 nan 0.000 0.453 155 S N 0.988 116.744 115.700 0.093 0.000 2.541 155 S HA 0.868 5.339 4.470 0.001 0.000 0.280 155 S C -1.800 172.883 174.600 0.137 0.000 1.112 155 S CA -0.712 57.491 58.200 0.005 0.000 0.925 155 S CB 1.688 64.900 63.200 0.018 0.000 1.067 155 S HN 0.873 nan 8.310 nan 0.000 0.479 156 V N 2.532 122.501 119.914 0.093 0.000 2.487 156 V HA 0.596 4.716 4.120 0.001 0.000 0.298 156 V C -0.417 175.705 176.094 0.046 0.000 1.028 156 V CA -0.583 61.774 62.300 0.095 0.000 0.860 156 V CB 1.584 33.466 31.823 0.099 0.000 0.991 156 V HN 0.947 nan 8.190 nan 0.000 0.427 157 K N 3.053 123.471 120.400 0.029 0.000 2.371 157 K HA 0.842 5.163 4.320 0.001 0.000 0.251 157 K C -1.114 175.473 176.600 -0.021 0.000 0.934 157 K CA -0.735 55.548 56.287 -0.007 0.000 0.798 157 K CB 2.704 35.186 32.500 -0.030 0.000 1.204 157 K HN 0.606 nan 8.250 nan 0.000 0.427 158 V N -1.738 118.138 119.914 -0.063 0.000 2.914 158 V HA 0.777 4.897 4.120 0.001 0.000 0.314 158 V C -0.714 175.212 176.094 -0.280 0.000 1.084 158 V CA -0.507 61.676 62.300 -0.196 0.000 0.963 158 V CB 2.028 33.736 31.823 -0.191 0.000 1.025 158 V HN 0.657 nan 8.190 nan 0.000 0.432 159 S N 2.933 118.369 115.700 -0.439 0.000 2.546 159 S HA 0.825 5.296 4.470 0.001 0.000 0.274 159 S C -1.387 172.937 174.600 -0.461 0.000 1.121 159 S CA -0.488 57.516 58.200 -0.326 0.000 0.887 159 S CB 1.688 64.781 63.200 -0.180 0.000 1.094 159 S HN 1.153 nan 8.310 nan 0.000 0.474 160 L N 3.555 124.624 121.223 -0.258 0.000 2.415 160 L HA 0.693 5.034 4.340 0.001 0.000 0.268 160 L C -1.622 175.248 176.870 -0.000 0.000 0.984 160 L CA -0.577 54.183 54.840 -0.133 0.000 0.853 160 L CB 1.097 43.137 42.059 -0.032 0.000 1.215 160 L HN 0.621 nan 8.230 nan 0.000 0.419 161 L N 4.498 125.742 121.223 0.035 0.000 2.317 161 L HA 0.674 5.015 4.340 0.001 0.000 0.281 161 L C -0.706 176.257 176.870 0.155 0.000 1.024 161 L CA 0.198 55.090 54.840 0.087 0.000 0.810 161 L CB 1.435 43.526 42.059 0.053 0.000 1.240 161 L HN 0.603 nan 8.230 nan 0.000 0.427 162 E N 5.891 126.229 120.200 0.231 0.000 2.238 162 E HA 0.477 4.827 4.350 0.001 0.000 0.267 162 E C -1.197 175.620 176.600 0.363 0.000 0.887 162 E CA -0.519 56.057 56.400 0.294 0.000 0.769 162 E CB 2.711 32.636 29.700 0.374 0.000 1.187 162 E HN 0.531 nan 8.360 nan 0.000 0.416 163 I N 2.483 123.244 120.570 0.319 0.000 2.389 163 I HA 0.316 4.487 4.170 0.001 0.000 0.288 163 I C -1.177 175.149 176.117 0.349 0.000 0.999 163 I CA -0.938 60.562 61.300 0.333 0.000 1.129 163 I CB 1.089 39.248 38.000 0.265 0.000 1.288 163 I HN 0.455 nan 8.210 nan 0.000 0.444 164 Y N 6.605 127.087 120.300 0.304 0.000 2.354 164 Y HA 0.292 4.842 4.550 0.001 0.000 0.330 164 Y C 0.425 176.462 175.900 0.229 0.000 1.011 164 Y CA -0.870 57.343 58.100 0.188 0.000 1.099 164 Y CB 1.206 39.767 38.460 0.168 0.000 1.179 164 Y HN 0.714 nan 8.280 nan 0.000 0.442 165 N N 3.852 122.343 118.700 -0.349 0.000 2.727 165 N HA -0.222 4.519 4.740 0.001 0.000 0.249 165 N C -0.469 175.050 175.510 0.016 0.000 1.048 165 N CA 1.560 54.492 53.050 -0.196 0.000 0.714 165 N CB -0.587 37.810 38.487 -0.150 0.000 0.959 165 N HN 0.802 nan 8.380 nan 0.000 0.544 166 E N -2.335 117.892 120.200 0.044 0.000 2.722 166 E HA -0.252 4.099 4.350 0.001 0.000 0.265 166 E C -0.751 175.879 176.600 0.049 0.000 1.081 166 E CA 1.324 57.755 56.400 0.051 0.000 0.781 166 E CB -1.086 28.625 29.700 0.019 0.000 1.372 166 E HN 0.693 nan 8.360 nan 0.000 0.423 167 E N -0.167 120.102 120.200 0.114 0.000 2.207 167 E HA 0.539 4.889 4.350 0.001 0.000 0.270 167 E C 0.500 177.032 176.600 -0.114 0.000 0.927 167 E CA -0.801 55.587 56.400 -0.020 0.000 0.799 167 E CB 1.566 31.315 29.700 0.081 0.000 1.172 167 E HN 0.054 nan 8.360 nan 0.000 0.404 168 L N 2.404 123.396 121.223 -0.386 0.000 2.317 168 L HA 0.526 4.867 4.340 0.001 0.000 0.281 168 L C -0.660 175.846 176.870 -0.607 0.000 1.024 168 L CA -0.649 54.024 54.840 -0.278 0.000 0.810 168 L CB 0.528 42.501 42.059 -0.143 0.000 1.240 168 L HN 0.361 nan 8.230 nan 0.000 0.427 169 F N 0.359 120.368 119.950 0.098 0.000 2.565 169 F HA 0.330 4.858 4.527 0.001 0.000 0.313 169 F C -0.102 175.736 175.800 0.063 0.000 1.091 169 F CA -0.930 57.118 58.000 0.081 0.000 0.915 169 F CB 1.782 40.846 39.000 0.106 0.000 1.208 169 F HN 0.316 nan 8.300 nan 0.000 0.453 170 D N 2.363 122.881 120.400 0.197 0.000 2.373 170 D HA 0.279 4.920 4.640 0.001 0.000 0.227 170 D C 0.213 176.575 176.300 0.103 0.000 1.091 170 D CA -0.185 53.880 54.000 0.109 0.000 0.840 170 D CB 1.417 42.250 40.800 0.056 0.000 1.060 170 D HN 0.374 nan 8.370 nan 0.000 0.502 171 L N 3.446 124.722 121.223 0.088 0.000 2.554 171 L HA 0.164 4.505 4.340 0.001 0.000 0.226 171 L C 1.653 178.538 176.870 0.025 0.000 1.137 171 L CA 0.693 55.569 54.840 0.059 0.000 0.863 171 L CB -0.033 42.073 42.059 0.077 0.000 0.985 171 L HN 0.562 nan 8.230 nan 0.000 0.451 172 L N -1.167 120.063 121.223 0.011 0.000 2.667 172 L HA 0.198 4.539 4.340 0.001 0.000 0.232 172 L C 0.525 177.393 176.870 -0.004 0.000 1.138 172 L CA -0.137 54.700 54.840 -0.006 0.000 0.921 172 L CB -0.136 41.904 42.059 -0.032 0.000 1.180 172 L HN 0.145 nan 8.230 nan 0.000 0.487 173 N N 1.574 120.277 118.700 0.006 0.000 2.437 173 N HA 0.170 4.911 4.740 0.001 0.000 0.243 173 N C -1.964 173.548 175.510 0.004 0.000 1.041 173 N CA -1.598 51.456 53.050 0.006 0.000 0.940 173 N CB 1.773 40.269 38.487 0.015 0.000 1.133 173 N HN -0.113 nan 8.380 nan 0.000 0.506 174 P HA -0.010 nan 4.420 nan 0.000 0.225 174 P C 0.741 178.039 177.300 -0.003 0.000 1.156 174 P CA 0.695 63.792 63.100 -0.006 0.000 0.787 174 P CB 0.427 32.123 31.700 -0.008 0.000 0.802 175 S N -0.663 115.037 115.700 0.001 0.000 2.679 175 S HA 0.203 4.674 4.470 0.001 0.000 0.233 175 S C 0.240 174.844 174.600 0.006 0.000 0.951 175 S CA -0.306 57.895 58.200 0.002 0.000 0.973 175 S CB -0.988 62.214 63.200 0.002 0.000 0.778 175 S HN 0.152 nan 8.310 nan 0.000 0.477 176 S N -0.035 115.671 115.700 0.009 0.000 2.546 176 S HA 0.540 5.011 4.470 0.001 0.000 0.274 176 S C -1.161 173.449 174.600 0.018 0.000 1.121 176 S CA -0.964 57.247 58.200 0.018 0.000 0.887 176 S CB 1.602 64.819 63.200 0.029 0.000 1.094 176 S HN 0.240 nan 8.310 nan 0.000 0.474 177 D N 0.416 120.829 120.400 0.022 0.000 2.329 177 D HA 0.303 4.944 4.640 0.001 0.000 0.246 177 D C 1.483 177.807 176.300 0.039 0.000 1.111 177 D CA -0.319 53.690 54.000 0.014 0.000 0.941 177 D CB 1.384 42.191 40.800 0.011 0.000 1.169 177 D HN 0.610 nan 8.370 nan 0.000 0.441 178 V N 0.197 120.109 119.914 -0.004 0.000 3.444 178 V HA -0.003 4.117 4.120 0.001 0.000 0.271 178 V C 1.203 177.336 176.094 0.065 0.000 1.188 178 V CA 1.095 63.384 62.300 -0.018 0.000 1.168 178 V CB -0.475 31.227 31.823 -0.201 0.000 0.810 178 V HN 0.387 nan 8.190 nan 0.000 0.500 179 S N -0.109 115.652 115.700 0.101 0.000 2.524 179 S HA 0.158 4.628 4.470 0.001 0.000 0.216 179 S C 0.656 175.396 174.600 0.234 0.000 0.987 179 S CA -0.093 58.207 58.200 0.166 0.000 0.909 179 S CB -0.138 63.106 63.200 0.074 0.000 0.781 179 S HN 0.777 nan 8.310 nan 0.000 0.521 180 E N 2.905 123.217 120.200 0.186 0.000 2.180 180 E HA 0.157 4.508 4.350 0.001 0.000 0.283 180 E C -0.206 176.413 176.600 0.030 0.000 1.061 180 E CA -0.158 56.302 56.400 0.100 0.000 0.861 180 E CB 0.593 30.331 29.700 0.064 0.000 1.056 180 E HN 0.198 nan 8.360 nan 0.000 0.407 181 R N 2.982 123.419 120.500 -0.103 0.000 2.500 181 R HA 0.439 4.780 4.340 0.001 0.000 0.277 181 R C 0.102 176.279 176.300 -0.206 0.000 1.026 181 R CA -0.608 55.282 56.100 -0.349 0.000 1.058 181 R CB 0.692 30.806 30.300 -0.311 0.000 1.078 181 R HN 0.414 nan 8.270 nan 0.000 0.509 182 L N 1.726 122.807 121.223 -0.237 0.000 2.344 182 L HA 0.368 4.709 4.340 0.001 0.000 0.272 182 L C 0.394 177.188 176.870 -0.127 0.000 1.035 182 L CA -0.752 54.018 54.840 -0.118 0.000 0.807 182 L CB 1.139 43.148 42.059 -0.083 0.000 1.237 182 L HN 0.322 nan 8.230 nan 0.000 0.442 183 Q N 2.995 122.749 119.800 -0.077 0.000 2.282 183 Q HA 0.597 4.938 4.340 0.001 0.000 0.260 183 Q C -0.770 175.072 176.000 -0.262 0.000 0.964 183 Q CA -0.557 55.122 55.803 -0.206 0.000 0.880 183 Q CB 2.519 31.159 28.738 -0.163 0.000 1.286 183 Q HN 0.542 nan 8.270 nan 0.000 0.445 184 M N 0.240 119.570 119.600 -0.450 0.000 2.528 184 M HA 0.730 5.211 4.480 0.001 0.000 0.321 184 M C -1.596 174.363 176.300 -0.570 0.000 1.153 184 M CA -0.589 54.535 55.300 -0.295 0.000 0.951 184 M CB 1.335 33.855 32.600 -0.132 0.000 1.705 184 M HN 0.408 nan 8.290 nan 0.000 0.451 185 F N -0.535 119.408 119.950 -0.012 0.000 2.588 185 F HA 0.472 5.000 4.527 0.001 0.000 0.314 185 F C -0.275 175.520 175.800 -0.008 0.000 1.069 185 F CA -0.851 57.144 58.000 -0.009 0.000 0.931 185 F CB 1.236 40.230 39.000 -0.010 0.000 1.260 185 F HN 0.573 nan 8.300 nan 0.000 0.465 186 D N 1.021 121.528 120.400 0.178 0.000 2.424 186 D HA 0.001 4.642 4.640 0.001 0.000 0.244 186 D C -0.616 175.740 176.300 0.092 0.000 1.134 186 D CA 0.328 54.387 54.000 0.098 0.000 0.881 186 D CB 0.915 41.757 40.800 0.071 0.000 1.191 186 D HN 0.409 nan 8.370 nan 0.000 0.445 187 D N 2.544 122.977 120.400 0.055 0.000 2.336 187 D HA 0.069 4.710 4.640 0.001 0.000 0.249 187 D C -1.337 174.974 176.300 0.018 0.000 1.213 187 D CA -1.968 52.052 54.000 0.034 0.000 0.870 187 D CB 1.331 42.143 40.800 0.020 0.000 1.076 187 D HN 0.061 nan 8.370 nan 0.000 0.483 188 P HA -0.167 nan 4.420 nan 0.000 0.216 188 P C 1.226 178.526 177.300 -0.001 0.000 1.150 188 P CA 0.628 63.730 63.100 0.004 0.000 0.837 188 P CB 0.559 32.256 31.700 -0.005 0.000 0.786 189 R N 0.246 120.743 120.500 -0.005 0.000 2.109 189 R HA -0.061 4.280 4.340 0.001 0.000 0.227 189 R C 1.435 177.732 176.300 -0.004 0.000 1.132 189 R CA 1.071 57.167 56.100 -0.007 0.000 0.907 189 R CB -1.802 28.492 30.300 -0.010 0.000 0.825 189 R HN 0.313 nan 8.270 nan 0.000 0.432 190 N N 0.310 119.007 118.700 -0.004 0.000 2.267 190 N HA -0.009 4.731 4.740 0.001 0.000 0.266 190 N C 1.053 176.561 175.510 -0.004 0.000 1.295 190 N CA 0.308 53.355 53.050 -0.006 0.000 0.914 190 N CB 0.382 38.864 38.487 -0.009 0.000 1.083 190 N HN 0.093 nan 8.380 nan 0.000 0.507 191 K N -0.495 119.899 120.400 -0.009 0.000 2.380 191 K HA 0.254 4.575 4.320 0.001 0.000 0.200 191 K C 0.080 176.670 176.600 -0.015 0.000 1.201 191 K CA 0.159 56.442 56.287 -0.007 0.000 0.916 191 K CB 0.526 33.022 32.500 -0.006 0.000 1.187 191 K HN 0.222 nan 8.250 nan 0.000 0.498 192 R N 0.999 121.478 120.500 -0.034 0.000 2.700 192 R HA 0.266 4.607 4.340 0.001 0.000 0.377 192 R C 0.004 176.267 176.300 -0.062 0.000 1.130 192 R CA -0.127 55.934 56.100 -0.065 0.000 1.055 192 R CB 1.452 31.682 30.300 -0.117 0.000 1.387 192 R HN 0.133 nan 8.270 nan 0.000 0.580 193 G N -0.030 108.752 108.800 -0.030 0.000 2.552 193 G HA2 0.573 4.534 3.960 0.001 0.000 0.324 193 G HA3 0.573 4.534 3.960 0.001 0.000 0.324 193 G C -0.876 174.024 174.900 0.000 0.000 1.217 193 G CA -0.281 44.808 45.100 -0.019 0.000 0.989 193 G HN -0.023 nan 8.290 nan 0.000 0.490 194 V N -0.129 119.791 119.914 0.009 0.000 3.049 194 V HA 0.470 4.591 4.120 0.001 0.000 0.309 194 V C -0.780 175.342 176.094 0.046 0.000 1.148 194 V CA -0.577 61.742 62.300 0.032 0.000 0.990 194 V CB 2.200 34.035 31.823 0.020 0.000 1.039 194 V HN 0.628 nan 8.190 nan 0.000 0.430 195 I N 4.089 124.713 120.570 0.090 0.000 2.406 195 I HA 0.491 4.662 4.170 0.001 0.000 0.290 195 I C -0.736 175.472 176.117 0.151 0.000 0.999 195 I CA -0.405 60.955 61.300 0.100 0.000 1.124 195 I CB 1.789 39.846 38.000 0.094 0.000 1.289 195 I HN 0.408 nan 8.210 nan 0.000 0.441 196 I N 6.736 127.362 120.570 0.093 0.000 2.310 196 I HA 0.194 4.365 4.170 0.001 0.000 0.287 196 I C 0.439 176.615 176.117 0.098 0.000 1.073 196 I CA -0.593 60.757 61.300 0.084 0.000 1.216 196 I CB 0.659 38.678 38.000 0.030 0.000 1.415 196 I HN 0.520 nan 8.210 nan 0.000 0.480 197 K N 5.472 125.982 120.400 0.184 0.000 2.453 197 K HA 0.157 4.478 4.320 0.001 0.000 0.280 197 K C 1.142 177.788 176.600 0.078 0.000 1.045 197 K CA 1.107 57.483 56.287 0.149 0.000 1.059 197 K CB 0.283 32.955 32.500 0.287 0.000 0.901 197 K HN 0.902 nan 8.250 nan 0.000 0.475 198 G N 3.117 111.941 108.800 0.041 0.000 2.217 198 G HA2 -0.263 3.697 3.960 0.001 0.000 0.246 198 G HA3 -0.263 3.697 3.960 0.001 0.000 0.246 198 G C -0.175 174.733 174.900 0.013 0.000 0.990 198 G CA 0.049 45.163 45.100 0.023 0.000 0.627 198 G HN 0.589 nan 8.290 nan 0.000 0.522 199 L N 2.452 123.682 121.223 0.012 0.000 2.534 199 L HA 0.420 4.761 4.340 0.001 0.000 0.271 199 L C 0.472 177.335 176.870 -0.011 0.000 1.178 199 L CA -0.283 54.558 54.840 0.000 0.000 0.907 199 L CB 0.293 42.351 42.059 -0.003 0.000 1.164 199 L HN 0.224 nan 8.230 nan 0.000 0.482 200 E N 5.108 125.299 120.200 -0.014 0.000 2.338 200 E HA 0.170 4.520 4.350 0.001 0.000 0.272 200 E C -0.644 175.931 176.600 -0.042 0.000 1.029 200 E CA -0.018 56.369 56.400 -0.022 0.000 0.872 200 E CB 0.732 30.423 29.700 -0.015 0.000 1.015 200 E HN 0.551 nan 8.360 nan 0.000 0.417 201 E N 2.716 122.892 120.200 -0.040 0.000 2.145 201 E HA 0.352 4.703 4.350 0.001 0.000 0.262 201 E C -0.319 176.257 176.600 -0.041 0.000 0.883 201 E CA -0.369 55.999 56.400 -0.054 0.000 0.748 201 E CB 1.361 31.031 29.700 -0.051 0.000 1.140 201 E HN 0.326 nan 8.360 nan 0.000 0.417 202 I N 2.528 123.070 120.570 -0.045 0.000 2.331 202 I HA 0.151 4.321 4.170 0.001 0.000 0.292 202 I C 0.346 176.450 176.117 -0.020 0.000 0.998 202 I CA -0.438 60.851 61.300 -0.018 0.000 1.267 202 I CB 1.420 39.416 38.000 -0.005 0.000 1.386 202 I HN 0.325 nan 8.210 nan 0.000 0.476 203 T N 5.987 120.519 114.554 -0.036 0.000 2.851 203 T HA 0.226 4.577 4.350 0.001 0.000 0.298 203 T C 0.069 174.697 174.700 -0.121 0.000 0.977 203 T CA -0.327 61.692 62.100 -0.136 0.000 1.126 203 T CB 0.959 69.648 68.868 -0.298 0.000 0.916 203 T HN 0.237 nan 8.240 nan 0.000 0.529 204 V N 5.052 124.946 119.914 -0.034 0.000 2.304 204 V HA 0.179 4.300 4.120 0.001 0.000 0.269 204 V C 0.555 176.730 176.094 0.135 0.000 1.036 204 V CA -0.535 61.850 62.300 0.142 0.000 0.840 204 V CB 0.420 32.438 31.823 0.325 0.000 1.036 204 V HN 0.919 nan 8.190 nan 0.000 0.466 205 H N 2.937 122.081 119.070 0.123 0.000 2.462 205 H HA 0.059 4.616 4.556 0.001 0.000 0.292 205 H C 0.860 176.200 175.328 0.021 0.000 1.049 205 H CA 1.277 57.370 56.048 0.076 0.000 1.334 205 H CB 0.138 29.909 29.762 0.014 0.000 1.404 205 H HN 0.843 nan 8.280 nan 0.000 0.544 206 N N -1.673 116.979 118.700 -0.080 0.000 3.116 206 N HA 0.037 4.778 4.740 0.001 0.000 0.244 206 N C 0.162 175.123 175.510 -0.915 0.000 1.485 206 N CA -0.819 51.887 53.050 -0.573 0.000 0.884 206 N CB 1.068 39.428 38.487 -0.212 0.000 1.415 206 N HN 0.032 nan 8.380 nan 0.000 0.524 207 K N -1.331 118.444 120.400 -1.041 0.000 2.280 207 K HA -0.073 4.248 4.320 0.001 0.000 0.202 207 K C -0.311 176.341 176.600 0.088 0.000 1.047 207 K CA 1.403 57.449 56.287 -0.401 0.000 0.942 207 K CB -0.226 32.213 32.500 -0.102 0.000 0.739 207 K HN 0.432 nan 8.250 nan 0.000 0.457 208 D N 1.319 121.728 120.400 0.015 0.000 2.349 208 D HA -0.014 4.627 4.640 0.001 0.000 0.224 208 D C 0.687 177.042 176.300 0.092 0.000 1.029 208 D CA 0.595 54.672 54.000 0.129 0.000 0.879 208 D CB 0.420 41.265 40.800 0.074 0.000 0.906 208 D HN 0.477 nan 8.370 nan 0.000 0.528 209 E N -0.689 119.537 120.200 0.043 0.000 2.511 209 E HA 0.039 4.390 4.350 0.001 0.000 0.209 209 E C 1.868 178.478 176.600 0.017 0.000 0.986 209 E CA -0.091 56.334 56.400 0.042 0.000 0.974 209 E CB 0.985 30.731 29.700 0.077 0.000 1.030 209 E HN -0.023 nan 8.360 nan 0.000 0.490 210 V N 0.950 120.869 119.914 0.007 0.000 2.220 210 V HA -0.307 3.814 4.120 0.001 0.000 0.246 210 V C 2.020 177.938 176.094 -0.294 0.000 1.049 210 V CA 1.988 64.238 62.300 -0.083 0.000 1.003 210 V CB -0.557 31.236 31.823 -0.050 0.000 0.634 210 V HN 0.345 nan 8.190 nan 0.000 0.444 211 Y N 0.619 120.446 120.300 -0.789 0.000 2.165 211 Y HA -0.323 4.228 4.550 0.001 0.000 0.286 211 Y C 2.785 178.473 175.900 -0.352 0.000 1.155 211 Y CA 2.287 59.906 58.100 -0.803 0.000 1.164 211 Y CB -0.484 37.304 38.460 -1.119 0.000 0.978 211 Y HN 0.329 nan 8.280 nan 0.000 0.513 212 Q N -0.157 119.513 119.800 -0.217 0.000 2.124 212 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 212 Q C 2.171 178.067 176.000 -0.173 0.000 0.977 212 Q CA 2.141 57.834 55.803 -0.184 0.000 0.850 212 Q CB -0.283 28.417 28.738 -0.063 0.000 0.901 212 Q HN 0.635 nan 8.270 nan 0.000 0.429 213 I N 0.233 120.730 120.570 -0.121 0.000 2.252 213 I HA -0.291 3.879 4.170 0.001 0.000 0.245 213 I C 2.091 178.164 176.117 -0.073 0.000 1.102 213 I CA 0.859 62.125 61.300 -0.057 0.000 1.385 213 I CB -0.193 37.815 38.000 0.014 0.000 1.064 213 I HN 0.271 nan 8.210 nan 0.000 0.414 214 L N 0.265 121.405 121.223 -0.138 0.000 2.083 214 L HA -0.199 4.142 4.340 0.001 0.000 0.209 214 L C 2.464 179.202 176.870 -0.220 0.000 1.083 214 L CA 1.441 56.197 54.840 -0.139 0.000 0.752 214 L CB -0.663 41.264 42.059 -0.218 0.000 0.899 214 L HN 0.272 nan 8.230 nan 0.000 0.433 215 E N -0.111 119.859 120.200 -0.383 0.000 2.110 215 E HA -0.206 4.145 4.350 0.001 0.000 0.193 215 E C 2.178 178.670 176.600 -0.180 0.000 0.988 215 E CA 0.747 56.937 56.400 -0.349 0.000 0.804 215 E CB 0.040 29.476 29.700 -0.440 0.000 0.745 215 E HN 0.215 nan 8.360 nan 0.000 0.458 216 K N 0.300 120.618 120.400 -0.137 0.000 2.097 216 K HA -0.090 4.230 4.320 0.001 0.000 0.206 216 K C 2.130 178.698 176.600 -0.054 0.000 1.049 216 K CA 1.206 57.445 56.287 -0.080 0.000 0.933 216 K CB -0.664 31.802 32.500 -0.057 0.000 0.717 216 K HN 0.223 nan 8.250 nan 0.000 0.442 217 G N 0.593 109.371 108.800 -0.036 0.000 2.402 217 G HA2 -0.223 3.737 3.960 0.001 0.000 0.216 217 G HA3 -0.223 3.737 3.960 0.001 0.000 0.216 217 G C 1.672 176.565 174.900 -0.011 0.000 1.162 217 G CA 1.150 46.251 45.100 0.001 0.000 0.777 217 G HN 0.387 nan 8.290 nan 0.000 0.539 218 A N 1.267 124.065 122.820 -0.037 0.000 1.908 218 A HA 0.216 4.537 4.320 0.001 0.000 0.218 218 A C 2.832 180.386 177.584 -0.049 0.000 1.181 218 A CA 2.379 54.392 52.037 -0.039 0.000 0.627 218 A CB -0.862 18.098 19.000 -0.066 0.000 0.818 218 A HN 0.802 nan 8.150 nan 0.000 0.445 219 A N -0.356 122.426 122.820 -0.063 0.000 1.883 219 A HA -0.200 4.121 4.320 0.001 0.000 0.217 219 A C 2.154 179.696 177.584 -0.070 0.000 1.186 219 A CA 2.076 54.075 52.037 -0.063 0.000 0.624 219 A CB -0.483 18.480 19.000 -0.062 0.000 0.822 219 A HN 0.540 nan 8.150 nan 0.000 0.444 220 K N -0.643 119.717 120.400 -0.065 0.000 2.148 220 K HA -0.127 4.193 4.320 0.001 0.000 0.204 220 K C 2.289 178.811 176.600 -0.129 0.000 1.050 220 K CA 1.290 57.529 56.287 -0.082 0.000 0.942 220 K CB -0.148 32.320 32.500 -0.053 0.000 0.724 220 K HN 0.448 nan 8.250 nan 0.000 0.446 221 R N -0.102 120.336 120.500 -0.103 0.000 2.115 221 R HA -0.088 4.252 4.340 0.001 0.000 0.230 221 R C 1.660 177.842 176.300 -0.196 0.000 1.111 221 R CA 1.780 57.797 56.100 -0.140 0.000 0.976 221 R CB -0.131 30.164 30.300 -0.008 0.000 0.870 221 R HN 0.149 nan 8.270 nan 0.000 0.445 222 T N -0.207 114.269 114.554 -0.129 0.000 2.788 222 T HA -0.092 4.258 4.350 0.001 0.000 0.268 222 T C 1.596 176.195 174.700 -0.169 0.000 1.044 222 T CA 1.815 63.843 62.100 -0.120 0.000 1.139 222 T CB -0.187 68.635 68.868 -0.078 0.000 0.867 222 T HN 0.353 nan 8.240 nan 0.000 0.454 223 T N 1.876 116.322 114.554 -0.179 0.000 2.821 223 T HA 0.018 4.369 4.350 0.001 0.000 0.267 223 T C 2.396 176.917 174.700 -0.298 0.000 1.046 223 T CA 1.055 63.041 62.100 -0.190 0.000 1.139 223 T CB -0.464 68.312 68.868 -0.152 0.000 0.871 223 T HN 0.421 nan 8.240 nan 0.000 0.454 224 A N 1.566 124.116 122.820 -0.451 0.000 1.902 224 A HA 0.134 4.455 4.320 0.001 0.000 0.217 224 A C 2.646 179.755 177.584 -0.792 0.000 1.181 224 A CA 1.813 53.379 52.037 -0.785 0.000 0.623 224 A CB -1.117 17.116 19.000 -1.277 0.000 0.818 224 A HN 0.502 nan 8.150 nan 0.000 0.443 225 A N -1.109 121.356 122.820 -0.591 0.000 1.972 225 A HA -0.075 4.245 4.320 0.001 0.000 0.219 225 A C 2.232 179.698 177.584 -0.197 0.000 1.169 225 A CA 2.223 54.087 52.037 -0.288 0.000 0.635 225 A CB -1.089 17.841 19.000 -0.116 0.000 0.810 225 A HN 0.442 nan 8.150 nan 0.000 0.446 226 T N -0.402 114.031 114.554 -0.201 0.000 2.904 226 T HA -0.045 4.306 4.350 0.001 0.000 0.267 226 T C 1.742 176.357 174.700 -0.142 0.000 1.059 226 T CA 1.386 63.404 62.100 -0.137 0.000 1.137 226 T CB -0.170 68.628 68.868 -0.117 0.000 0.879 226 T HN 0.332 nan 8.240 nan 0.000 0.467 227 L N -0.213 120.887 121.223 -0.205 0.000 2.162 227 L HA 0.407 4.748 4.340 0.001 0.000 0.205 227 L C 0.460 177.218 176.870 -0.188 0.000 1.086 227 L CA 1.247 55.977 54.840 -0.183 0.000 0.778 227 L CB -0.220 41.711 42.059 -0.214 0.000 0.928 227 L HN 0.165 nan 8.230 nan 0.000 0.446 228 M N 0.952 120.379 119.600 -0.288 0.000 2.294 228 M HA 0.297 4.778 4.480 0.001 0.000 0.335 228 M C -0.605 175.618 176.300 -0.129 0.000 1.079 228 M CA -0.712 54.404 55.300 -0.307 0.000 0.982 228 M CB 1.258 33.379 32.600 -0.798 0.000 1.651 228 M HN -0.047 nan 8.290 nan 0.000 0.437 229 N N 2.276 121.000 118.700 0.039 0.000 2.412 229 N HA 0.156 4.896 4.740 0.001 0.000 0.258 229 N C 0.535 176.148 175.510 0.172 0.000 1.236 229 N CA 0.515 53.628 53.050 0.105 0.000 0.882 229 N CB 0.536 39.099 38.487 0.126 0.000 1.066 229 N HN 0.941 nan 8.380 nan 0.000 0.465 230 A N 1.389 124.273 122.820 0.107 0.000 2.665 230 A HA -0.295 4.026 4.320 0.001 0.000 0.301 230 A C 1.208 178.879 177.584 0.146 0.000 1.509 230 A CA 1.093 53.190 52.037 0.100 0.000 0.789 230 A CB -2.447 16.597 19.000 0.073 0.000 1.024 230 A HN 0.823 nan 8.150 nan 0.000 0.460 231 Y N 1.427 121.721 120.300 -0.010 0.000 2.114 231 Y HA -0.302 4.248 4.550 0.001 0.000 0.282 231 Y C 2.648 178.550 175.900 0.003 0.000 1.165 231 Y CA 3.226 61.289 58.100 -0.061 0.000 1.148 231 Y CB -0.312 37.993 38.460 -0.258 0.000 0.972 231 Y HN 0.930 nan 8.280 nan 0.000 0.504 232 S N -1.145 114.603 115.700 0.081 0.000 2.419 232 S HA -0.193 4.278 4.470 0.001 0.000 0.233 232 S C 1.949 176.506 174.600 -0.073 0.000 1.016 232 S CA 1.329 59.532 58.200 0.006 0.000 0.974 232 S CB -0.931 62.302 63.200 0.055 0.000 0.786 232 S HN 0.584 nan 8.310 nan 0.000 0.492 233 S N 1.069 116.732 115.700 -0.063 0.000 2.492 233 S HA 0.259 4.730 4.470 0.001 0.000 0.218 233 S C 1.745 176.258 174.600 -0.144 0.000 1.016 233 S CA -0.474 57.671 58.200 -0.091 0.000 0.916 233 S CB -0.207 62.958 63.200 -0.059 0.000 0.791 233 S HN 0.533 nan 8.310 nan 0.000 0.513 234 R N 1.865 122.288 120.500 -0.129 0.000 2.290 234 R HA 0.259 4.599 4.340 0.001 0.000 0.197 234 R C 0.464 176.581 176.300 -0.304 0.000 0.913 234 R CA 0.489 56.477 56.100 -0.187 0.000 1.040 234 R CB 0.339 30.578 30.300 -0.101 0.000 0.992 234 R HN 0.556 nan 8.270 nan 0.000 0.500 235 S N 0.269 115.774 115.700 -0.324 0.000 2.646 235 S HA 0.266 4.737 4.470 0.001 0.000 0.276 235 S C -0.298 174.083 174.600 -0.365 0.000 1.222 235 S CA -0.755 57.229 58.200 -0.360 0.000 1.014 235 S CB 1.243 64.014 63.200 -0.715 0.000 0.991 235 S HN 0.107 nan 8.310 nan 0.000 0.533 236 H N 0.615 119.669 119.070 -0.026 0.000 2.457 236 H HA 0.583 5.140 4.556 0.001 0.000 0.335 236 H C -0.613 174.751 175.328 0.059 0.000 1.115 236 H CA -0.380 55.688 56.048 0.032 0.000 1.219 236 H CB 1.799 31.602 29.762 0.070 0.000 1.471 236 H HN 0.670 nan 8.280 nan 0.000 0.491 237 S N 2.483 118.295 115.700 0.187 0.000 2.519 237 S HA 0.419 4.889 4.470 0.001 0.000 0.309 237 S C -0.809 173.891 174.600 0.167 0.000 1.100 237 S CA -0.670 57.629 58.200 0.165 0.000 1.059 237 S CB 0.469 63.752 63.200 0.137 0.000 1.008 237 S HN 0.336 nan 8.310 nan 0.000 0.478 238 V N 6.261 126.266 119.914 0.152 0.000 2.325 238 V HA 0.452 4.573 4.120 0.001 0.000 0.280 238 V C -0.767 175.402 176.094 0.125 0.000 1.016 238 V CA -0.675 61.696 62.300 0.118 0.000 0.818 238 V CB 0.583 32.450 31.823 0.074 0.000 1.019 238 V HN 0.862 nan 8.190 nan 0.000 0.434 239 F N 3.897 123.859 119.950 0.020 0.000 2.405 239 F HA 0.648 5.176 4.527 0.001 0.000 0.355 239 F C 0.524 176.326 175.800 0.004 0.000 1.121 239 F CA 0.177 58.188 58.000 0.018 0.000 1.112 239 F CB 1.321 40.332 39.000 0.019 0.000 1.126 239 F HN 0.418 nan 8.300 nan 0.000 0.481 240 S N 4.485 120.076 115.700 -0.181 0.000 2.482 240 S HA 0.742 5.213 4.470 0.001 0.000 0.303 240 S C -1.116 173.437 174.600 -0.078 0.000 1.091 240 S CA -0.734 57.435 58.200 -0.052 0.000 1.057 240 S CB 1.874 65.031 63.200 -0.073 0.000 1.031 240 S HN 0.398 nan 8.310 nan 0.000 0.485 241 V N 2.764 122.716 119.914 0.064 0.000 2.444 241 V HA 0.526 4.647 4.120 0.001 0.000 0.294 241 V C -0.257 175.862 176.094 0.042 0.000 1.022 241 V CA -0.605 61.743 62.300 0.080 0.000 0.850 241 V CB 1.771 33.697 31.823 0.172 0.000 0.992 241 V HN 0.886 nan 8.190 nan 0.000 0.426 242 T N 6.217 120.786 114.554 0.024 0.000 2.779 242 T HA 0.689 5.040 4.350 0.001 0.000 0.280 242 T C -0.323 174.407 174.700 0.049 0.000 0.987 242 T CA -0.159 61.958 62.100 0.028 0.000 0.966 242 T CB 1.082 69.956 68.868 0.011 0.000 0.933 242 T HN 0.435 nan 8.240 nan 0.000 0.442 243 I N 3.155 123.759 120.570 0.056 0.000 2.382 243 I HA 0.286 4.457 4.170 0.001 0.000 0.286 243 I C -0.393 175.798 176.117 0.123 0.000 1.002 243 I CA -0.832 60.514 61.300 0.078 0.000 1.135 243 I CB 1.100 39.102 38.000 0.004 0.000 1.288 243 I HN 0.604 nan 8.210 nan 0.000 0.448 244 H N 7.651 126.752 119.070 0.052 0.000 2.519 244 H HA 0.636 5.193 4.556 0.001 0.000 0.316 244 H C -1.011 174.363 175.328 0.078 0.000 1.065 244 H CA -0.244 55.827 56.048 0.039 0.000 1.264 244 H CB 0.870 30.645 29.762 0.021 0.000 1.413 244 H HN 0.470 nan 8.280 nan 0.000 0.465 245 M N 3.996 123.444 119.600 -0.255 0.000 2.602 245 M HA 0.469 4.950 4.480 0.001 0.000 0.312 245 M C -0.882 175.277 176.300 -0.235 0.000 1.181 245 M CA -0.773 54.440 55.300 -0.145 0.000 0.910 245 M CB 2.617 35.179 32.600 -0.063 0.000 1.723 245 M HN 0.417 nan 8.290 nan 0.000 0.459 246 K N 1.667 122.002 120.400 -0.109 0.000 2.565 246 K HA 0.462 4.783 4.320 0.001 0.000 0.249 246 K C -1.507 175.074 176.600 -0.032 0.000 0.958 246 K CA -0.579 55.653 56.287 -0.090 0.000 0.806 246 K CB 2.561 35.014 32.500 -0.078 0.000 1.194 246 K HN 0.609 nan 8.250 nan 0.000 0.434 247 E N 1.147 121.327 120.200 -0.034 0.000 2.207 247 E HA 0.358 4.709 4.350 0.001 0.000 0.270 247 E C -0.880 175.712 176.600 -0.013 0.000 0.927 247 E CA -0.812 55.578 56.400 -0.016 0.000 0.799 247 E CB 2.174 31.861 29.700 -0.021 0.000 1.172 247 E HN 0.282 nan 8.360 nan 0.000 0.404 248 T N 1.708 116.260 114.554 -0.004 0.000 2.792 248 T HA 0.285 4.636 4.350 0.001 0.000 0.280 248 T C 0.103 174.802 174.700 -0.002 0.000 0.990 248 T CA -0.816 61.282 62.100 -0.003 0.000 0.960 248 T CB 1.203 70.072 68.868 0.002 0.000 0.939 248 T HN 0.605 nan 8.240 nan 0.000 0.439 249 T N 0.513 115.065 114.554 -0.004 0.000 2.732 249 T HA 0.356 4.707 4.350 0.001 0.000 0.287 249 T C 1.493 176.193 174.700 -0.000 0.000 0.993 249 T CA -0.756 61.342 62.100 -0.003 0.000 0.966 249 T CB 0.377 69.242 68.868 -0.004 0.000 1.047 249 T HN 0.517 nan 8.240 nan 0.000 0.527 250 I N -0.193 120.377 120.570 0.000 0.000 2.756 250 I HA -0.081 4.090 4.170 0.001 0.000 0.262 250 I C 0.831 176.948 176.117 0.001 0.000 1.225 250 I CA 1.269 62.570 61.300 0.001 0.000 1.472 250 I CB -0.086 37.915 38.000 0.001 0.000 1.094 250 I HN 0.567 nan 8.210 nan 0.000 0.454 251 D N 0.612 121.012 120.400 0.000 0.000 2.340 251 D HA 0.176 4.817 4.640 0.001 0.000 0.217 251 D C 1.466 177.766 176.300 0.000 0.000 1.081 251 D CA 0.866 54.866 54.000 0.000 0.000 0.842 251 D CB 0.634 41.434 40.800 -0.001 0.000 0.934 251 D HN 0.475 nan 8.370 nan 0.000 0.511 252 G N 2.002 110.802 108.800 0.000 0.000 2.179 252 G HA2 -0.294 3.666 3.960 0.001 0.000 0.260 252 G HA3 -0.294 3.666 3.960 0.001 0.000 0.260 252 G C 0.257 175.156 174.900 -0.001 0.000 0.977 252 G CA 0.232 45.332 45.100 0.000 0.000 0.641 252 G HN 0.422 nan 8.290 nan 0.000 0.533 253 E N 0.733 120.932 120.200 -0.002 0.000 2.331 253 E HA 0.447 4.798 4.350 0.001 0.000 0.272 253 E C -0.109 176.487 176.600 -0.007 0.000 1.036 253 E CA -0.394 56.003 56.400 -0.004 0.000 0.864 253 E CB 0.405 30.102 29.700 -0.005 0.000 1.035 253 E HN 0.474 nan 8.360 nan 0.000 0.408 254 E N 3.823 124.018 120.200 -0.008 0.000 2.156 254 E HA 0.287 4.638 4.350 0.001 0.000 0.279 254 E C -0.827 175.761 176.600 -0.020 0.000 0.965 254 E CA -0.450 55.942 56.400 -0.013 0.000 0.789 254 E CB 1.316 31.010 29.700 -0.010 0.000 1.098 254 E HN 0.402 nan 8.360 nan 0.000 0.397 255 L N 3.767 124.973 121.223 -0.029 0.000 2.287 255 L HA 0.443 4.784 4.340 0.001 0.000 0.287 255 L C -0.249 176.585 176.870 -0.060 0.000 1.022 255 L CA -1.133 53.684 54.840 -0.038 0.000 0.814 255 L CB 1.037 43.074 42.059 -0.036 0.000 1.217 255 L HN 0.313 nan 8.230 nan 0.000 0.420 256 V N 1.328 121.201 119.914 -0.067 0.000 2.513 256 V HA 0.751 4.872 4.120 0.001 0.000 0.299 256 V C -0.539 175.493 176.094 -0.103 0.000 1.035 256 V CA -0.646 61.587 62.300 -0.111 0.000 0.889 256 V CB 1.575 33.343 31.823 -0.092 0.000 0.988 256 V HN 0.876 nan 8.190 nan 0.000 0.440 257 K N 4.221 124.538 120.400 -0.138 0.000 2.502 257 K HA 0.791 5.112 4.320 0.001 0.000 0.257 257 K C -1.665 174.886 176.600 -0.081 0.000 0.938 257 K CA -0.894 55.331 56.287 -0.104 0.000 0.819 257 K CB 2.900 35.334 32.500 -0.111 0.000 1.333 257 K HN 0.663 nan 8.250 nan 0.000 0.434 258 I N 1.484 122.040 120.570 -0.023 0.000 2.447 258 I HA 0.416 4.587 4.170 0.001 0.000 0.287 258 I C -0.324 175.798 176.117 0.009 0.000 1.023 258 I CA -0.850 60.479 61.300 0.048 0.000 1.083 258 I CB 2.249 40.322 38.000 0.121 0.000 1.245 258 I HN 0.903 nan 8.210 nan 0.000 0.434 259 G N 4.941 113.751 108.800 0.017 0.000 2.513 259 G HA2 0.616 4.576 3.960 0.001 0.000 0.317 259 G HA3 0.616 4.576 3.960 0.001 0.000 0.317 259 G C -1.404 173.512 174.900 0.027 0.000 1.277 259 G CA -0.522 44.587 45.100 0.015 0.000 0.955 259 G HN 0.537 nan 8.290 nan 0.000 0.484 260 K N 1.368 121.786 120.400 0.030 0.000 2.427 260 K HA 0.625 4.946 4.320 0.001 0.000 0.252 260 K C -1.806 174.810 176.600 0.027 0.000 0.931 260 K CA -0.847 55.455 56.287 0.026 0.000 0.793 260 K CB 2.228 34.738 32.500 0.016 0.000 1.211 260 K HN 0.356 nan 8.250 nan 0.000 0.426 261 L N 3.450 124.692 121.223 0.032 0.000 2.356 261 L HA 0.491 4.832 4.340 0.001 0.000 0.277 261 L C -1.721 175.170 176.870 0.035 0.000 0.996 261 L CA -0.130 54.728 54.840 0.030 0.000 0.822 261 L CB 1.602 43.687 42.059 0.044 0.000 1.256 261 L HN 0.658 nan 8.230 nan 0.000 0.413 262 N N 5.570 124.265 118.700 -0.009 0.000 2.417 262 N HA 0.619 5.360 4.740 0.001 0.000 0.274 262 N C -1.391 174.088 175.510 -0.052 0.000 0.987 262 N CA -0.441 52.594 53.050 -0.025 0.000 0.912 262 N CB 1.595 40.027 38.487 -0.091 0.000 1.177 262 N HN 0.504 nan 8.380 nan 0.000 0.490 263 L N 2.676 123.919 121.223 0.034 0.000 2.295 263 L HA 0.512 4.852 4.340 0.001 0.000 0.281 263 L C -0.865 176.023 176.870 0.030 0.000 1.018 263 L CA -0.979 53.872 54.840 0.018 0.000 0.841 263 L CB 1.057 43.151 42.059 0.059 0.000 1.218 263 L HN 0.231 nan 8.230 nan 0.000 0.424 264 V N 1.528 121.415 119.914 -0.045 0.000 2.398 264 V HA 0.285 4.405 4.120 0.001 0.000 0.286 264 V C -0.355 175.818 176.094 0.133 0.000 1.026 264 V CA -0.513 61.808 62.300 0.035 0.000 0.868 264 V CB 1.968 33.756 31.823 -0.059 0.000 0.982 264 V HN 0.575 nan 8.190 nan 0.000 0.443 265 D N 5.065 125.553 120.400 0.147 0.000 2.473 265 D HA 0.381 5.022 4.640 0.001 0.000 0.226 265 D C -0.142 176.256 176.300 0.162 0.000 1.089 265 D CA -0.229 53.849 54.000 0.129 0.000 0.883 265 D CB 0.828 41.679 40.800 0.085 0.000 1.029 265 D HN 0.387 nan 8.370 nan 0.000 0.517 266 L N 1.713 123.061 121.223 0.209 0.000 2.464 266 L HA 0.374 4.715 4.340 0.001 0.000 0.264 266 L C 1.284 178.164 176.870 0.018 0.000 1.199 266 L CA -0.752 54.251 54.840 0.272 0.000 0.818 266 L CB 0.545 42.778 42.059 0.290 0.000 1.102 266 L HN 0.342 nan 8.230 nan 0.000 0.473 267 A N 1.134 123.840 122.820 -0.190 0.000 2.448 267 A HA 0.406 4.727 4.320 0.001 0.000 0.239 267 A C 0.634 178.072 177.584 -0.245 0.000 1.080 267 A CA 0.122 51.935 52.037 -0.373 0.000 0.779 267 A CB -0.104 18.493 19.000 -0.672 0.000 1.026 267 A HN 0.815 nan 8.150 nan 0.000 0.499 268 G N -0.015 108.649 108.800 -0.226 0.000 2.353 268 G HA2 0.334 4.294 3.960 0.001 0.000 0.239 268 G HA3 0.334 4.294 3.960 0.001 0.000 0.239 268 G C 1.000 175.737 174.900 -0.271 0.000 1.295 268 G CA 0.381 45.342 45.100 -0.233 0.000 0.884 268 G HN 1.455 nan 8.290 nan 0.000 0.537 269 S N 0.827 116.292 115.700 -0.391 0.000 2.603 269 S HA -0.002 4.469 4.470 0.001 0.000 0.220 269 S C 0.950 175.430 174.600 -0.201 0.000 0.967 269 S CA 0.246 58.210 58.200 -0.393 0.000 0.920 269 S CB -0.163 62.587 63.200 -0.749 0.000 0.773 269 S HN 0.790 nan 8.310 nan 0.000 0.529 270 E N 2.140 122.245 120.200 -0.158 0.000 2.415 270 E HA 0.112 4.463 4.350 0.001 0.000 0.262 270 E C -0.633 175.929 176.600 -0.062 0.000 1.038 270 E CA -0.017 56.327 56.400 -0.094 0.000 0.921 270 E CB 0.292 29.944 29.700 -0.080 0.000 0.950 270 E HN 0.499 nan 8.360 nan 0.000 0.438 289 N N 2.484 121.169 118.700 -0.024 0.000 2.589 289 N HA 0.207 4.947 4.740 0.001 0.000 0.232 289 N C 0.974 176.506 175.510 0.037 0.000 1.015 289 N CA -0.215 52.831 53.050 -0.006 0.000 0.931 289 N CB 0.886 39.372 38.487 -0.002 0.000 1.150 289 N HN 0.142 nan 8.380 nan 0.000 0.512 290 Q N 1.529 121.344 119.800 0.025 0.000 2.096 290 Q HA -0.136 4.205 4.340 0.001 0.000 0.204 290 Q C 1.267 177.290 176.000 0.038 0.000 0.982 290 Q CA 1.894 57.713 55.803 0.027 0.000 0.850 290 Q CB -0.122 28.625 28.738 0.015 0.000 0.901 290 Q HN 0.560 nan 8.270 nan 0.000 0.422 291 S N -0.293 115.441 115.700 0.057 0.000 2.368 291 S HA -0.101 4.370 4.470 0.001 0.000 0.225 291 S C 1.601 176.203 174.600 0.004 0.000 1.030 291 S CA 1.059 59.255 58.200 -0.007 0.000 0.999 291 S CB -0.388 62.742 63.200 -0.118 0.000 0.844 291 S HN 0.413 nan 8.310 nan 0.000 0.459 292 L N 1.695 123.004 121.223 0.143 0.000 2.056 292 L HA 0.067 4.408 4.340 0.001 0.000 0.207 292 L C 1.948 178.883 176.870 0.108 0.000 1.078 292 L CA 1.508 56.445 54.840 0.162 0.000 0.749 292 L CB -0.602 41.569 42.059 0.187 0.000 0.901 292 L HN 0.278 nan 8.230 nan 0.000 0.433 293 L N -1.303 119.967 121.223 0.077 0.000 2.046 293 L HA -0.228 4.113 4.340 0.001 0.000 0.208 293 L C 2.299 179.196 176.870 0.045 0.000 1.077 293 L CA 1.831 56.708 54.840 0.062 0.000 0.747 293 L CB -0.918 41.164 42.059 0.039 0.000 0.896 293 L HN 0.271 nan 8.230 nan 0.000 0.432 294 T N 0.024 114.594 114.554 0.026 0.000 2.821 294 T HA -0.161 4.190 4.350 0.001 0.000 0.267 294 T C 1.795 176.487 174.700 -0.012 0.000 1.046 294 T CA 1.060 63.160 62.100 -0.001 0.000 1.139 294 T CB -0.207 68.659 68.868 -0.003 0.000 0.871 294 T HN 0.128 nan 8.240 nan 0.000 0.454 295 L N 1.767 122.996 121.223 0.010 0.000 2.012 295 L HA 0.042 4.382 4.340 0.001 0.000 0.210 295 L C 2.521 179.397 176.870 0.008 0.000 1.073 295 L CA 2.150 56.991 54.840 0.001 0.000 0.748 295 L CB -1.232 40.840 42.059 0.021 0.000 0.891 295 L HN 0.269 nan 8.230 nan 0.000 0.431 296 G N -0.870 107.986 108.800 0.094 0.000 2.418 296 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 296 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 296 G C 1.747 176.614 174.900 -0.054 0.000 1.158 296 G CA 0.860 46.010 45.100 0.084 0.000 0.771 296 G HN 0.434 nan 8.290 nan 0.000 0.545 297 R N -0.376 120.099 120.500 -0.043 0.000 2.115 297 R HA 0.055 4.396 4.340 0.001 0.000 0.230 297 R C 2.616 178.829 176.300 -0.146 0.000 1.111 297 R CA 0.774 56.825 56.100 -0.081 0.000 0.976 297 R CB -0.367 29.898 30.300 -0.058 0.000 0.870 297 R HN 0.289 nan 8.270 nan 0.000 0.445 298 V N 1.259 121.071 119.914 -0.169 0.000 2.358 298 V HA -0.222 3.898 4.120 0.001 0.000 0.246 298 V C 2.186 178.145 176.094 -0.224 0.000 1.047 298 V CA 1.667 63.811 62.300 -0.260 0.000 1.035 298 V CB -0.313 31.366 31.823 -0.241 0.000 0.658 298 V HN 0.274 nan 8.190 nan 0.000 0.452 299 I N -0.117 120.335 120.570 -0.198 0.000 2.226 299 I HA -0.243 3.928 4.170 0.001 0.000 0.245 299 I C 2.522 178.513 176.117 -0.209 0.000 1.100 299 I CA 1.839 63.005 61.300 -0.224 0.000 1.374 299 I CB -0.649 37.149 38.000 -0.337 0.000 1.057 299 I HN 0.321 nan 8.210 nan 0.000 0.413 300 T N 0.774 115.211 114.554 -0.195 0.000 2.746 300 T HA -0.149 4.202 4.350 0.001 0.000 0.267 300 T C 2.061 176.682 174.700 -0.132 0.000 1.039 300 T CA 1.450 63.458 62.100 -0.153 0.000 1.142 300 T CB -0.283 68.513 68.868 -0.120 0.000 0.866 300 T HN 0.483 nan 8.240 nan 0.000 0.444 301 A N 1.111 123.841 122.820 -0.149 0.000 1.902 301 A HA 0.003 4.324 4.320 0.001 0.000 0.217 301 A C 2.289 179.794 177.584 -0.132 0.000 1.181 301 A CA 1.221 53.170 52.037 -0.147 0.000 0.623 301 A CB -0.783 18.087 19.000 -0.215 0.000 0.818 301 A HN 0.476 nan 8.150 nan 0.000 0.443 302 L N -0.760 120.377 121.223 -0.143 0.000 2.027 302 L HA -0.130 4.210 4.340 0.001 0.000 0.206 302 L C 2.518 179.336 176.870 -0.086 0.000 1.074 302 L CA 1.027 55.806 54.840 -0.102 0.000 0.745 302 L CB -0.609 41.395 42.059 -0.091 0.000 0.898 302 L HN 0.228 nan 8.230 nan 0.000 0.433 303 V N -0.207 119.645 119.914 -0.103 0.000 2.407 303 V HA -0.256 3.865 4.120 0.001 0.000 0.248 303 V C 2.034 178.083 176.094 -0.075 0.000 1.055 303 V CA 1.706 63.949 62.300 -0.095 0.000 1.049 303 V CB -0.462 31.290 31.823 -0.119 0.000 0.662 303 V HN 0.443 nan 8.190 nan 0.000 0.455 304 E N -0.511 119.645 120.200 -0.074 0.000 2.502 304 E HA 0.037 4.388 4.350 0.001 0.000 0.194 304 E C 0.374 176.947 176.600 -0.045 0.000 1.062 304 E CA -0.238 56.129 56.400 -0.056 0.000 0.867 304 E CB 0.167 29.835 29.700 -0.054 0.000 0.888 304 E HN 0.292 nan 8.360 nan 0.000 0.510 305 R N 0.318 120.789 120.500 -0.048 0.000 3.770 305 R HA -0.131 4.210 4.340 0.001 0.000 0.305 305 R C -0.149 176.134 176.300 -0.029 0.000 1.184 305 R CA 1.270 57.349 56.100 -0.035 0.000 0.823 305 R CB -3.276 27.008 30.300 -0.026 0.000 1.285 305 R HN 0.334 nan 8.270 nan 0.000 0.499 306 T N -2.224 112.308 114.554 -0.038 0.000 2.901 306 T HA 0.352 4.703 4.350 0.001 0.000 0.301 306 T C -0.943 173.749 174.700 -0.013 0.000 1.012 306 T CA -1.369 60.718 62.100 -0.023 0.000 1.135 306 T CB 1.636 70.487 68.868 -0.028 0.000 0.936 306 T HN -0.138 nan 8.240 nan 0.000 0.539 307 P HA -0.137 nan 4.420 nan 0.000 0.215 307 P C 0.292 177.629 177.300 0.063 0.000 1.157 307 P CA 1.315 64.437 63.100 0.037 0.000 0.874 307 P CB -0.118 31.609 31.700 0.045 0.000 0.790 308 H N -0.501 118.551 119.070 -0.029 0.000 2.604 308 H HA 0.365 4.921 4.556 0.001 0.000 0.306 308 H C -1.014 174.260 175.328 -0.091 0.000 1.075 308 H CA -0.634 55.391 56.048 -0.039 0.000 1.357 308 H CB 0.212 29.955 29.762 -0.031 0.000 1.426 308 H HN -0.297 nan 8.280 nan 0.000 0.470 309 V N 8.952 128.461 119.914 -0.676 0.000 2.357 309 V HA 0.239 4.360 4.120 0.001 0.000 0.284 309 V C -1.742 173.769 176.094 -0.972 0.000 1.018 309 V CA -1.570 60.276 62.300 -0.756 0.000 0.841 309 V CB 1.743 33.102 31.823 -0.774 0.000 0.991 309 V HN 0.878 nan 8.190 nan 0.000 0.437 310 P HA -0.015 nan 4.420 nan 0.000 0.277 310 P C 0.489 177.662 177.300 -0.212 0.000 1.617 310 P CA 0.167 63.038 63.100 -0.382 0.000 0.829 310 P CB -0.136 31.455 31.700 -0.182 0.000 1.774 311 Y N 0.778 121.011 120.300 -0.112 0.000 2.151 311 Y HA -0.189 4.361 4.550 0.001 0.000 0.284 311 Y C 2.773 178.661 175.900 -0.020 0.000 1.166 311 Y CA 1.523 59.592 58.100 -0.052 0.000 1.163 311 Y CB -1.071 37.366 38.460 -0.039 0.000 0.974 311 Y HN 0.027 nan 8.280 nan 0.000 0.511 312 R N 0.873 121.474 120.500 0.169 0.000 2.241 312 R HA -0.110 4.231 4.340 0.001 0.000 0.224 312 R C 1.497 177.839 176.300 0.070 0.000 1.101 312 R CA 1.005 57.171 56.100 0.111 0.000 0.995 312 R CB -0.263 30.107 30.300 0.117 0.000 0.870 312 R HN 0.420 nan 8.270 nan 0.000 0.463 313 E N -0.361 119.873 120.200 0.056 0.000 2.516 313 E HA -0.032 4.319 4.350 0.001 0.000 0.199 313 E C -0.179 176.435 176.600 0.024 0.000 1.069 313 E CA 0.593 57.015 56.400 0.036 0.000 0.876 313 E CB 0.236 29.952 29.700 0.026 0.000 0.843 313 E HN 0.299 nan 8.360 nan 0.000 0.530 314 S N -1.238 114.478 115.700 0.027 0.000 2.570 314 S HA 0.272 4.742 4.470 0.001 0.000 0.270 314 S C 0.398 175.006 174.600 0.015 0.000 1.149 314 S CA -1.015 57.195 58.200 0.015 0.000 0.837 314 S CB 1.797 65.000 63.200 0.006 0.000 1.124 314 S HN -0.247 nan 8.310 nan 0.000 0.465 315 K N 0.679 121.081 120.400 0.004 0.000 2.026 315 K HA -0.022 4.299 4.320 0.001 0.000 0.208 315 K C 1.899 178.502 176.600 0.005 0.000 1.048 315 K CA 1.381 57.668 56.287 0.001 0.000 0.929 315 K CB -1.104 31.397 32.500 0.002 0.000 0.713 315 K HN 0.588 nan 8.250 nan 0.000 0.439 316 L N 1.806 123.018 121.223 -0.018 0.000 1.990 316 L HA -0.205 4.135 4.340 0.001 0.000 0.213 316 L C 2.276 179.165 176.870 0.031 0.000 1.072 316 L CA 2.569 57.390 54.840 -0.032 0.000 0.755 316 L CB -1.163 40.784 42.059 -0.186 0.000 0.889 316 L HN 0.431 nan 8.230 nan 0.000 0.432 317 T N -3.675 110.906 114.554 0.046 0.000 2.995 317 T HA -0.103 4.248 4.350 0.001 0.000 0.269 317 T C 1.983 176.760 174.700 0.128 0.000 1.091 317 T CA 0.911 63.084 62.100 0.122 0.000 1.128 317 T CB -0.395 68.557 68.868 0.140 0.000 0.891 317 T HN 0.378 nan 8.240 nan 0.000 0.492 318 R N 0.370 120.914 120.500 0.073 0.000 2.075 318 R HA 0.287 4.628 4.340 0.001 0.000 0.226 318 R C 2.455 178.759 176.300 0.006 0.000 1.114 318 R CA 1.062 57.185 56.100 0.038 0.000 0.972 318 R CB -0.375 29.942 30.300 0.029 0.000 0.869 318 R HN 0.391 nan 8.270 nan 0.000 0.437 319 I N 0.850 121.431 120.570 0.018 0.000 2.226 319 I HA -0.237 3.933 4.170 0.001 0.000 0.245 319 I C 1.484 177.610 176.117 0.016 0.000 1.100 319 I CA 1.333 62.641 61.300 0.014 0.000 1.374 319 I CB 0.030 38.043 38.000 0.021 0.000 1.057 319 I HN 0.123 nan 8.210 nan 0.000 0.413 320 L N 0.438 121.689 121.223 0.048 0.000 2.791 320 L HA 0.110 4.451 4.340 0.001 0.000 0.239 320 L C 1.989 178.895 176.870 0.059 0.000 1.203 320 L CA -0.044 54.841 54.840 0.076 0.000 1.002 320 L CB -0.186 41.981 42.059 0.180 0.000 1.295 320 L HN 0.278 nan 8.230 nan 0.000 0.504 321 Q N 1.030 120.801 119.800 -0.048 0.000 2.133 321 Q HA -0.303 4.037 4.340 0.001 0.000 0.208 321 Q C 1.502 177.350 176.000 -0.253 0.000 0.991 321 Q CA 2.385 58.019 55.803 -0.281 0.000 0.867 321 Q CB 0.092 28.534 28.738 -0.494 0.000 0.911 321 Q HN 0.457 nan 8.270 nan 0.000 0.417 322 D N -0.913 119.408 120.400 -0.132 0.000 2.348 322 D HA -0.033 4.608 4.640 0.001 0.000 0.216 322 D C 1.163 177.465 176.300 0.003 0.000 0.970 322 D CA 0.885 54.840 54.000 -0.074 0.000 0.889 322 D CB 0.073 40.846 40.800 -0.046 0.000 0.912 322 D HN 0.192 nan 8.370 nan 0.000 0.524 323 S N -0.916 114.818 115.700 0.055 0.000 2.528 323 S HA 0.166 4.637 4.470 0.001 0.000 0.219 323 S C 0.624 175.335 174.600 0.184 0.000 0.985 323 S CA 0.020 58.297 58.200 0.129 0.000 0.914 323 S CB 0.387 63.694 63.200 0.179 0.000 0.776 323 S HN 0.228 nan 8.310 nan 0.000 0.526 324 L N 1.409 122.732 121.223 0.166 0.000 2.384 324 L HA 0.518 4.859 4.340 0.001 0.000 0.261 324 L C 0.881 177.862 176.870 0.185 0.000 1.024 324 L CA -0.524 54.425 54.840 0.181 0.000 0.899 324 L CB 0.831 43.031 42.059 0.234 0.000 1.243 324 L HN 0.265 nan 8.230 nan 0.000 0.449 325 G N 1.497 110.363 108.800 0.110 0.000 2.137 325 G HA2 -0.196 3.765 3.960 0.001 0.000 0.237 325 G HA3 -0.196 3.765 3.960 0.001 0.000 0.237 325 G C 0.343 175.285 174.900 0.070 0.000 1.002 325 G CA 0.047 45.203 45.100 0.093 0.000 0.702 325 G HN 0.809 nan 8.290 nan 0.000 0.515 326 G N -1.146 107.681 108.800 0.045 0.000 3.008 326 G HA2 0.604 4.564 3.960 0.001 0.000 0.181 326 G HA3 0.604 4.564 3.960 0.001 0.000 0.181 326 G C 0.660 175.572 174.900 0.019 0.000 1.309 326 G CA -0.384 44.722 45.100 0.010 0.000 1.009 326 G HN 0.294 nan 8.290 nan 0.000 0.584 327 R N -0.532 119.978 120.500 0.017 0.000 2.388 327 R HA 0.202 4.542 4.340 0.001 0.000 0.247 327 R C 0.003 176.331 176.300 0.046 0.000 0.931 327 R CA 0.049 56.169 56.100 0.033 0.000 1.082 327 R CB 0.314 30.637 30.300 0.039 0.000 1.135 327 R HN 0.259 nan 8.270 nan 0.000 0.525 328 T N 1.208 115.783 114.554 0.036 0.000 2.882 328 T HA 0.197 4.548 4.350 0.001 0.000 0.287 328 T C -0.095 174.619 174.700 0.024 0.000 0.992 328 T CA -0.535 61.588 62.100 0.039 0.000 1.076 328 T CB 1.602 70.489 68.868 0.032 0.000 0.961 328 T HN 0.137 nan 8.240 nan 0.000 0.490 329 R N 2.113 122.617 120.500 0.006 0.000 2.248 329 R HA 0.370 4.711 4.340 0.001 0.000 0.328 329 R C -0.677 175.629 176.300 0.010 0.000 1.067 329 R CA 0.007 56.095 56.100 -0.020 0.000 0.924 329 R CB 0.070 30.328 30.300 -0.071 0.000 1.013 329 R HN 0.554 nan 8.270 nan 0.000 0.454 330 T N 2.706 117.282 114.554 0.038 0.000 2.885 330 T HA 0.493 4.844 4.350 0.001 0.000 0.285 330 T C -0.965 173.792 174.700 0.096 0.000 1.019 330 T CA -0.660 61.490 62.100 0.085 0.000 1.010 330 T CB 1.830 70.799 68.868 0.168 0.000 1.022 330 T HN 0.571 nan 8.240 nan 0.000 0.466 331 S N 1.589 117.364 115.700 0.124 0.000 2.536 331 S HA 0.680 5.150 4.470 0.001 0.000 0.287 331 S C -0.921 173.807 174.600 0.215 0.000 1.101 331 S CA -0.712 57.565 58.200 0.128 0.000 0.950 331 S CB 1.110 64.357 63.200 0.079 0.000 1.056 331 S HN 0.556 nan 8.310 nan 0.000 0.481 332 I N 2.525 123.211 120.570 0.193 0.000 2.436 332 I HA 0.466 4.637 4.170 0.001 0.000 0.289 332 I C -1.059 175.152 176.117 0.156 0.000 1.010 332 I CA -0.579 60.854 61.300 0.223 0.000 1.098 332 I CB 1.576 39.669 38.000 0.154 0.000 1.266 332 I HN 0.471 nan 8.210 nan 0.000 0.434 333 I N 5.781 126.453 120.570 0.169 0.000 2.328 333 I HA 0.430 4.600 4.170 0.001 0.000 0.287 333 I C 0.297 176.484 176.117 0.117 0.000 1.012 333 I CA -0.409 60.967 61.300 0.127 0.000 1.195 333 I CB 1.513 39.588 38.000 0.124 0.000 1.350 333 I HN 0.582 nan 8.210 nan 0.000 0.464 334 A N 4.872 127.719 122.820 0.045 0.000 2.276 334 A HA 0.616 4.937 4.320 0.001 0.000 0.300 334 A C 0.306 177.893 177.584 0.005 0.000 1.235 334 A CA -0.384 51.681 52.037 0.047 0.000 0.867 334 A CB 0.259 19.223 19.000 -0.060 0.000 1.137 334 A HN 0.698 nan 8.150 nan 0.000 0.527 335 T N 0.977 115.546 114.554 0.026 0.000 2.829 335 T HA 0.696 5.047 4.350 0.001 0.000 0.282 335 T C -0.035 174.643 174.700 -0.038 0.000 0.990 335 T CA -0.464 61.632 62.100 -0.007 0.000 1.028 335 T CB 0.602 69.470 68.868 0.001 0.000 0.951 335 T HN 0.907 nan 8.240 nan 0.000 0.460 336 I N -0.903 119.635 120.570 -0.053 0.000 3.145 336 I HA 0.835 5.006 4.170 0.001 0.000 0.313 336 I C -0.428 175.633 176.117 -0.094 0.000 1.122 336 I CA -1.210 60.050 61.300 -0.067 0.000 0.987 336 I CB 2.246 40.209 38.000 -0.061 0.000 1.236 336 I HN 0.664 nan 8.210 nan 0.000 0.453 337 S N 1.805 117.442 115.700 -0.104 0.000 2.549 337 S HA 0.618 5.089 4.470 0.001 0.000 0.297 337 S C -1.930 172.559 174.600 -0.184 0.000 1.115 337 S CA -1.611 56.498 58.200 -0.152 0.000 1.059 337 S CB 1.531 64.659 63.200 -0.120 0.000 1.046 337 S HN 0.685 nan 8.310 nan 0.000 0.506 338 P HA 0.234 nan 4.420 nan 0.000 0.251 338 P C 0.098 177.255 177.300 -0.238 0.000 1.223 338 P CA 0.057 62.934 63.100 -0.371 0.000 0.796 338 P CB -0.003 31.237 31.700 -0.767 0.000 1.068 339 A N 1.064 123.782 122.820 -0.170 0.000 2.401 339 A HA 0.311 4.632 4.320 0.001 0.000 0.259 339 A C 1.685 179.243 177.584 -0.045 0.000 1.103 339 A CA 0.203 52.244 52.037 0.007 0.000 0.789 339 A CB 0.212 19.242 19.000 0.049 0.000 1.035 339 A HN 0.200 nan 8.150 nan 0.000 0.491 340 S N 2.311 117.949 115.700 -0.104 0.000 2.419 340 S HA -0.179 4.292 4.470 0.001 0.000 0.233 340 S C 1.623 176.220 174.600 -0.004 0.000 1.016 340 S CA 1.350 59.508 58.200 -0.071 0.000 0.974 340 S CB -0.528 62.615 63.200 -0.095 0.000 0.786 340 S HN 0.877 nan 8.310 nan 0.000 0.492 341 L N 2.364 123.590 121.223 0.005 0.000 2.265 341 L HA 0.099 4.440 4.340 0.001 0.000 0.215 341 L C 1.069 177.943 176.870 0.006 0.000 1.117 341 L CA 1.531 56.382 54.840 0.018 0.000 0.782 341 L CB -1.046 41.027 42.059 0.023 0.000 0.914 341 L HN 0.331 nan 8.230 nan 0.000 0.441 342 N N -1.335 117.360 118.700 -0.007 0.000 2.268 342 N HA 0.064 4.804 4.740 0.001 0.000 0.204 342 N C 1.587 177.092 175.510 -0.007 0.000 1.124 342 N CA -0.085 52.956 53.050 -0.015 0.000 0.838 342 N CB 0.165 38.632 38.487 -0.034 0.000 0.994 342 N HN 0.323 nan 8.380 nan 0.000 0.489 343 L N 1.220 122.446 121.223 0.005 0.000 1.991 343 L HA -0.317 4.024 4.340 0.001 0.000 0.221 343 L C 2.016 178.901 176.870 0.025 0.000 1.079 343 L CA 1.855 56.706 54.840 0.019 0.000 0.778 343 L CB -0.152 41.925 42.059 0.030 0.000 0.893 343 L HN 0.342 nan 8.230 nan 0.000 0.437 344 E N -0.664 119.550 120.200 0.023 0.000 2.049 344 E HA -0.267 4.084 4.350 0.001 0.000 0.198 344 E C 2.050 178.664 176.600 0.023 0.000 1.007 344 E CA 1.573 57.989 56.400 0.027 0.000 0.809 344 E CB -0.122 29.590 29.700 0.021 0.000 0.749 344 E HN 0.515 nan 8.360 nan 0.000 0.450 345 E N 0.059 120.264 120.200 0.007 0.000 2.150 345 E HA -0.101 4.250 4.350 0.001 0.000 0.193 345 E C 2.195 178.794 176.600 -0.001 0.000 0.985 345 E CA 0.939 57.337 56.400 -0.004 0.000 0.814 345 E CB -0.294 29.389 29.700 -0.028 0.000 0.752 345 E HN 0.218 nan 8.360 nan 0.000 0.466 346 T N 1.654 116.207 114.554 -0.001 0.000 2.746 346 T HA -0.117 4.234 4.350 0.001 0.000 0.267 346 T C 1.854 176.562 174.700 0.014 0.000 1.039 346 T CA 0.633 62.732 62.100 -0.002 0.000 1.142 346 T CB -0.141 68.724 68.868 -0.004 0.000 0.866 346 T HN -0.008 nan 8.240 nan 0.000 0.444 347 L N 1.092 122.338 121.223 0.039 0.000 2.046 347 L HA 0.004 4.344 4.340 0.001 0.000 0.208 347 L C 2.747 179.643 176.870 0.043 0.000 1.077 347 L CA 1.445 56.323 54.840 0.063 0.000 0.747 347 L CB -1.169 40.946 42.059 0.094 0.000 0.896 347 L HN 0.219 nan 8.230 nan 0.000 0.432 348 S N -1.696 114.035 115.700 0.053 0.000 2.368 348 S HA -0.208 4.263 4.470 0.001 0.000 0.225 348 S C 2.005 176.670 174.600 0.108 0.000 1.030 348 S CA 2.002 60.250 58.200 0.079 0.000 0.999 348 S CB -0.221 63.021 63.200 0.070 0.000 0.844 348 S HN 0.536 nan 8.310 nan 0.000 0.459 349 T N 2.523 117.130 114.554 0.088 0.000 2.746 349 T HA -0.009 4.342 4.350 0.001 0.000 0.267 349 T C 1.647 176.393 174.700 0.077 0.000 1.039 349 T CA 1.242 63.430 62.100 0.146 0.000 1.142 349 T CB -0.353 68.572 68.868 0.095 0.000 0.866 349 T HN 0.184 nan 8.240 nan 0.000 0.444 350 L N 1.050 122.244 121.223 -0.047 0.000 2.046 350 L HA 0.008 4.349 4.340 0.001 0.000 0.208 350 L C 2.512 179.246 176.870 -0.226 0.000 1.077 350 L CA 1.622 56.344 54.840 -0.198 0.000 0.747 350 L CB -1.025 40.744 42.059 -0.483 0.000 0.896 350 L HN 0.199 nan 8.230 nan 0.000 0.432 351 E N -1.458 118.645 120.200 -0.162 0.000 2.077 351 E HA -0.278 4.072 4.350 0.001 0.000 0.193 351 E C 2.244 178.894 176.600 0.083 0.000 0.989 351 E CA 1.228 57.620 56.400 -0.015 0.000 0.800 351 E CB -0.364 29.379 29.700 0.073 0.000 0.746 351 E HN 0.465 nan 8.360 nan 0.000 0.452 352 Y N 0.212 120.484 120.300 -0.046 0.000 2.145 352 Y HA -0.165 4.386 4.550 0.001 0.000 0.286 352 Y C 2.091 177.908 175.900 -0.138 0.000 1.145 352 Y CA 2.015 60.044 58.100 -0.118 0.000 1.148 352 Y CB -0.692 37.649 38.460 -0.199 0.000 0.981 352 Y HN 0.123 nan 8.280 nan 0.000 0.507 353 A N -0.882 122.046 122.820 0.180 0.000 1.902 353 A HA -0.256 4.065 4.320 0.001 0.000 0.217 353 A C 2.033 179.784 177.584 0.278 0.000 1.181 353 A CA 1.974 54.118 52.037 0.178 0.000 0.623 353 A CB -1.313 17.770 19.000 0.138 0.000 0.818 353 A HN 0.703 nan 8.150 nan 0.000 0.443 354 H N 0.631 119.841 119.070 0.234 0.000 2.352 354 H HA -0.154 4.403 4.556 0.001 0.000 0.299 354 H C 2.252 177.558 175.328 -0.038 0.000 1.097 354 H CA 2.214 58.283 56.048 0.036 0.000 1.311 354 H CB -0.085 29.634 29.762 -0.071 0.000 1.377 354 H HN 0.620 nan 8.280 nan 0.000 0.504 355 R N -0.195 120.272 120.500 -0.055 0.000 2.148 355 R HA 0.094 4.435 4.340 0.001 0.000 0.223 355 R C 2.296 178.476 176.300 -0.200 0.000 1.088 355 R CA 1.044 57.054 56.100 -0.149 0.000 0.985 355 R CB -0.371 29.847 30.300 -0.135 0.000 0.880 355 R HN 0.251 nan 8.270 nan 0.000 0.451 356 A N 1.962 124.657 122.820 -0.208 0.000 2.125 356 A HA -0.076 4.244 4.320 0.001 0.000 0.219 356 A C 1.717 179.226 177.584 -0.125 0.000 1.156 356 A CA 1.086 53.004 52.037 -0.198 0.000 0.671 356 A CB -0.303 18.575 19.000 -0.204 0.000 0.794 356 A HN 0.372 nan 8.150 nan 0.000 0.459 357 K N 0.228 120.551 120.400 -0.129 0.000 2.280 357 K HA -0.089 4.231 4.320 0.001 0.000 0.202 357 K C 0.581 177.110 176.600 -0.118 0.000 1.047 357 K CA 1.011 57.229 56.287 -0.115 0.000 0.942 357 K CB -0.179 32.203 32.500 -0.197 0.000 0.739 357 K HN 0.430 nan 8.250 nan 0.000 0.457 358 N N 0.982 119.600 118.700 -0.137 0.000 2.461 358 N HA 0.044 4.785 4.740 0.001 0.000 0.188 358 N C 0.315 175.777 175.510 -0.081 0.000 1.134 358 N CA 0.387 53.372 53.050 -0.108 0.000 0.878 358 N CB 0.191 38.609 38.487 -0.115 0.000 0.972 358 N HN 0.188 nan 8.380 nan 0.000 0.456 359 I N 1.519 122.043 120.570 -0.075 0.000 2.496 359 I HA 0.001 4.172 4.170 0.001 0.000 0.285 359 I C -0.230 175.870 176.117 -0.029 0.000 1.080 359 I CA -0.307 60.962 61.300 -0.052 0.000 1.404 359 I CB 0.658 38.631 38.000 -0.047 0.000 1.403 359 I HN -0.256 nan 8.210 nan 0.000 0.539 360 L N 7.298 128.510 121.223 -0.018 0.000 2.280 360 L HA 0.391 4.732 4.340 0.001 0.000 0.287 360 L C -0.332 176.542 176.870 0.006 0.000 1.023 360 L CA -0.038 54.797 54.840 -0.009 0.000 0.819 360 L CB 0.674 42.726 42.059 -0.012 0.000 1.212 360 L HN 0.506 nan 8.230 nan 0.000 0.420 361 N N 2.363 121.067 118.700 0.007 0.000 2.362 361 N HA 0.659 5.400 4.740 0.001 0.000 0.299 361 N C -0.958 174.553 175.510 0.002 0.000 1.170 361 N CA -0.764 52.295 53.050 0.014 0.000 0.825 361 N CB 1.683 40.183 38.487 0.021 0.000 1.299 361 N HN 0.374 nan 8.380 nan 0.000 0.502 362 K N -0.020 120.383 120.400 0.006 0.000 2.701 362 K HA 0.448 4.769 4.320 0.001 0.000 0.212 362 K C -3.001 173.603 176.600 0.007 0.000 1.035 362 K CA -1.591 54.696 56.287 -0.000 0.000 1.048 362 K CB 1.271 33.776 32.500 0.007 0.000 1.234 362 K HN 0.235 nan 8.250 nan 0.000 0.540 363 P HA -0.111 nan 4.420 nan 0.000 0.266 363 P C -0.897 176.460 177.300 0.095 0.000 1.180 363 P CA 0.403 63.491 63.100 -0.021 0.000 0.765 363 P CB 0.469 32.039 31.700 -0.217 0.000 0.806 364 E N 1.240 121.597 120.200 0.262 0.000 2.347 364 E HA 0.290 4.641 4.350 0.001 0.000 0.285 364 E C -1.350 175.403 176.600 0.256 0.000 0.925 364 E CA -0.759 55.819 56.400 0.298 0.000 0.779 364 E CB 1.556 31.333 29.700 0.128 0.000 1.233 364 E HN 0.037 nan 8.360 nan 0.000 0.414 365 V N 3.307 123.235 119.914 0.023 0.000 3.051 365 V HA 0.175 4.296 4.120 0.001 0.000 0.306 365 V C 0.179 176.197 176.094 -0.127 0.000 1.083 365 V CA 0.306 62.400 62.300 -0.343 0.000 1.104 365 V CB 1.002 32.542 31.823 -0.472 0.000 1.027 365 V HN 0.811 nan 8.190 nan 0.000 0.483 366 N N 0.000 118.625 118.700 -0.125 0.000 1.763 366 N HA 0.000 4.741 4.740 0.001 0.000 0.220 366 N CA 0.000 53.015 53.050 -0.059 0.000 0.885 366 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 366 N HN 0.000 nan 8.380 nan 0.000 0.667