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 2ieh_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 0.002 0.000 0.244 16 G C 0.000 174.897 174.900 -0.005 0.000 0.946 16 G CA 0.000 45.101 45.100 0.002 0.000 0.502 17 K N 1.104 121.501 120.400 -0.006 0.000 2.130 17 K HA 0.357 4.678 4.320 0.002 0.000 0.268 17 K C -0.072 176.520 176.600 -0.013 0.000 0.983 17 K CA -0.835 55.444 56.287 -0.013 0.000 0.893 17 K CB 1.286 33.775 32.500 -0.019 0.000 1.066 17 K HN 0.411 nan 8.250 nan 0.000 0.450 18 N N 1.762 120.451 118.700 -0.018 0.000 2.329 18 N HA -0.033 4.708 4.740 0.002 0.000 0.237 18 N C 0.089 175.595 175.510 -0.007 0.000 1.258 18 N CA 0.453 53.492 53.050 -0.019 0.000 0.866 18 N CB 0.531 39.001 38.487 -0.029 0.000 1.102 18 N HN 0.388 nan 8.380 nan 0.000 0.440 19 I N 1.134 121.704 120.570 -0.001 0.000 2.575 19 I HA -0.043 4.128 4.170 0.002 0.000 0.285 19 I C 1.079 177.212 176.117 0.027 0.000 1.085 19 I CA -0.039 61.274 61.300 0.022 0.000 1.403 19 I CB 0.739 38.757 38.000 0.029 0.000 1.409 19 I HN 0.356 nan 8.210 nan 0.000 0.557 20 Q N 5.851 125.677 119.800 0.043 0.000 2.279 20 Q HA 0.395 4.736 4.340 0.002 0.000 0.256 20 Q C -1.650 174.399 176.000 0.083 0.000 0.937 20 Q CA -0.440 55.395 55.803 0.052 0.000 0.933 20 Q CB 1.281 30.044 28.738 0.042 0.000 1.189 20 Q HN 0.471 nan 8.270 nan 0.000 0.417 21 V N 5.557 125.535 119.914 0.107 0.000 2.531 21 V HA 0.485 4.606 4.120 0.002 0.000 0.301 21 V C -0.245 175.925 176.094 0.127 0.000 1.034 21 V CA -0.651 61.731 62.300 0.138 0.000 0.865 21 V CB 1.520 33.475 31.823 0.221 0.000 0.995 21 V HN 0.713 nan 8.190 nan 0.000 0.424 22 V N 3.188 123.122 119.914 0.033 0.000 3.126 22 V HA 0.904 5.025 4.120 0.002 0.000 0.314 22 V C -0.809 175.172 176.094 -0.188 0.000 1.138 22 V CA -0.846 61.432 62.300 -0.036 0.000 1.034 22 V CB 2.314 34.203 31.823 0.110 0.000 1.075 22 V HN 0.462 nan 8.190 nan 0.000 0.442 23 V N 2.051 121.831 119.914 -0.224 0.000 2.588 23 V HA 0.667 4.788 4.120 0.002 0.000 0.304 23 V C -0.298 175.818 176.094 0.036 0.000 1.042 23 V CA -0.572 61.595 62.300 -0.222 0.000 0.877 23 V CB 1.794 33.348 31.823 -0.449 0.000 0.996 23 V HN 1.039 nan 8.190 nan 0.000 0.425 24 R N 3.213 123.762 120.500 0.081 0.000 2.483 24 R HA 0.561 4.902 4.340 0.002 0.000 0.303 24 R C -0.998 175.328 176.300 0.044 0.000 0.987 24 R CA -0.297 55.893 56.100 0.149 0.000 0.881 24 R CB 1.470 31.866 30.300 0.159 0.000 1.177 24 R HN 0.811 nan 8.270 nan 0.000 0.451 25 C N 4.710 124.026 119.300 0.027 0.000 2.398 25 C HA 0.575 5.036 4.460 0.002 0.000 0.364 25 C C 0.448 175.401 174.990 -0.062 0.000 1.219 25 C CA -0.561 58.435 59.018 -0.037 0.000 2.312 25 C CB 0.417 28.126 27.740 -0.052 0.000 2.428 25 C HN 1.005 nan 8.230 nan 0.000 0.564 26 R N 5.352 125.779 120.500 -0.122 0.000 2.691 26 R HA 0.797 5.138 4.340 0.002 0.000 0.259 26 R C -2.783 173.381 176.300 -0.228 0.000 1.048 26 R CA -1.213 54.794 56.100 -0.155 0.000 1.086 26 R CB 0.575 30.774 30.300 -0.168 0.000 1.166 26 R HN 0.550 nan 8.270 nan 0.000 0.526 27 P HA 0.187 nan 4.420 nan 0.000 0.287 27 P C -0.885 176.309 177.300 -0.177 0.000 1.270 27 P CA -0.608 62.374 63.100 -0.197 0.000 0.844 27 P CB 0.671 32.318 31.700 -0.088 0.000 1.068 28 F N 1.622 121.545 119.950 -0.045 0.000 2.589 28 F HA -0.021 4.507 4.527 0.002 0.000 0.352 28 F C 1.946 177.717 175.800 -0.048 0.000 1.168 28 F CA 0.358 58.332 58.000 -0.044 0.000 1.353 28 F CB -0.015 38.969 39.000 -0.027 0.000 1.116 28 F HN 0.415 nan 8.300 nan 0.000 0.608 29 N N 1.244 120.036 118.700 0.154 0.000 2.477 29 N HA 0.200 4.941 4.740 0.002 0.000 0.284 29 N C 0.367 175.915 175.510 0.063 0.000 1.353 29 N CA -0.038 53.049 53.050 0.061 0.000 0.907 29 N CB -0.184 38.319 38.487 0.026 0.000 1.096 29 N HN 0.399 nan 8.380 nan 0.000 0.479 30 L N -1.153 120.090 121.223 0.033 0.000 2.221 30 L HA 0.396 4.737 4.340 0.002 0.000 0.202 30 L C 2.443 179.321 176.870 0.013 0.000 1.074 30 L CA 1.164 56.016 54.840 0.021 0.000 0.795 30 L CB -1.111 40.956 42.059 0.013 0.000 0.960 30 L HN 0.715 nan 8.230 nan 0.000 0.458 31 A N 0.087 122.917 122.820 0.017 0.000 1.873 31 A HA -0.280 4.041 4.320 0.002 0.000 0.218 31 A C 2.224 179.811 177.584 0.005 0.000 1.193 31 A CA 2.225 54.269 52.037 0.011 0.000 0.629 31 A CB -0.612 18.398 19.000 0.017 0.000 0.826 31 A HN 0.492 nan 8.150 nan 0.000 0.447 32 E N -1.101 119.113 120.200 0.022 0.000 2.047 32 E HA -0.193 4.158 4.350 0.002 0.000 0.191 32 E C 2.329 178.852 176.600 -0.129 0.000 0.987 32 E CA 1.203 57.594 56.400 -0.014 0.000 0.799 32 E CB -0.207 29.573 29.700 0.132 0.000 0.752 32 E HN 0.659 nan 8.360 nan 0.000 0.449 33 R N 1.715 122.168 120.500 -0.079 0.000 2.073 33 R HA -0.154 4.187 4.340 0.002 0.000 0.234 33 R C 2.154 178.405 176.300 -0.082 0.000 1.134 33 R CA 1.647 57.683 56.100 -0.108 0.000 0.952 33 R CB -0.058 30.231 30.300 -0.018 0.000 0.850 33 R HN -0.070 nan 8.270 nan 0.000 0.433 34 K N -0.391 119.983 120.400 -0.044 0.000 2.442 34 K HA -0.042 4.279 4.320 0.002 0.000 0.198 34 K C 1.137 177.713 176.600 -0.039 0.000 1.042 34 K CA 1.050 57.317 56.287 -0.032 0.000 0.958 34 K CB 0.079 32.569 32.500 -0.016 0.000 0.766 34 K HN 0.343 nan 8.250 nan 0.000 0.474 35 A N -0.118 122.670 122.820 -0.052 0.000 2.308 35 A HA 0.126 4.447 4.320 0.002 0.000 0.217 35 A C 0.377 177.924 177.584 -0.062 0.000 1.216 35 A CA 0.217 52.229 52.037 -0.042 0.000 0.864 35 A CB 0.165 19.151 19.000 -0.023 0.000 0.902 35 A HN 0.198 nan 8.150 nan 0.000 0.499 36 S N -1.080 114.562 115.700 -0.097 0.000 3.614 36 S HA -0.171 4.300 4.470 0.002 0.000 0.360 36 S C 0.557 175.096 174.600 -0.101 0.000 1.023 36 S CA 0.348 58.484 58.200 -0.107 0.000 1.114 36 S CB -2.264 60.892 63.200 -0.074 0.000 0.907 36 S HN 1.621 nan 8.310 nan 0.000 0.470 37 A N 1.961 124.657 122.820 -0.206 0.000 2.462 37 A HA 0.462 4.783 4.320 0.002 0.000 0.243 37 A C 0.499 177.858 177.584 -0.376 0.000 1.076 37 A CA -0.176 51.752 52.037 -0.182 0.000 0.773 37 A CB 0.122 18.796 19.000 -0.543 0.000 1.010 37 A HN 0.648 nan 8.150 nan 0.000 0.493 38 H N 1.359 120.258 119.070 -0.284 0.000 2.594 38 H HA 0.461 5.018 4.556 0.002 0.000 0.304 38 H C -0.094 175.356 175.328 0.203 0.000 1.068 38 H CA -0.462 55.565 56.048 -0.034 0.000 1.308 38 H CB 0.474 30.231 29.762 -0.008 0.000 1.409 38 H HN 0.390 nan 8.280 nan 0.000 0.460 39 S N 3.204 119.126 115.700 0.370 0.000 2.531 39 S HA 0.139 4.610 4.470 0.002 0.000 0.279 39 S C 1.072 175.763 174.600 0.151 0.000 1.305 39 S CA -0.712 57.711 58.200 0.372 0.000 1.058 39 S CB -0.047 63.326 63.200 0.288 0.000 0.899 39 S HN 0.721 nan 8.310 nan 0.000 0.493 40 I N 5.181 125.800 120.570 0.081 0.000 3.875 40 I HA 0.224 4.395 4.170 0.002 0.000 0.329 40 I C -0.677 175.467 176.117 0.044 0.000 1.295 40 I CA 0.147 61.479 61.300 0.054 0.000 1.129 40 I CB 0.439 38.456 38.000 0.029 0.000 1.008 40 I HN 0.366 nan 8.210 nan 0.000 0.413 41 V N 0.527 120.459 119.914 0.031 0.000 2.735 41 V HA 0.369 4.490 4.120 0.002 0.000 0.310 41 V C -0.733 175.381 176.094 0.033 0.000 1.061 41 V CA -0.594 61.722 62.300 0.027 0.000 0.913 41 V CB 2.254 34.074 31.823 -0.005 0.000 1.005 41 V HN 0.074 nan 8.190 nan 0.000 0.428 42 E N 1.965 122.191 120.200 0.045 0.000 2.234 42 E HA 0.627 4.978 4.350 0.002 0.000 0.266 42 E C -1.695 174.934 176.600 0.048 0.000 0.877 42 E CA -0.312 56.114 56.400 0.044 0.000 0.758 42 E CB 1.783 31.509 29.700 0.044 0.000 1.170 42 E HN 0.744 nan 8.360 nan 0.000 0.415 43 C N 3.043 122.367 119.300 0.040 0.000 2.340 43 C HA 0.454 4.915 4.460 0.002 0.000 0.323 43 C C -0.929 174.079 174.990 0.030 0.000 1.260 43 C CA -0.901 58.141 59.018 0.040 0.000 1.464 43 C CB 0.874 28.633 27.740 0.033 0.000 2.156 43 C HN 0.660 nan 8.230 nan 0.000 0.476 44 D N 3.265 123.682 120.400 0.028 0.000 2.414 44 D HA 0.360 5.001 4.640 0.002 0.000 0.232 44 D C -1.721 174.580 176.300 0.000 0.000 1.070 44 D CA -1.878 52.132 54.000 0.017 0.000 0.839 44 D CB 1.963 42.775 40.800 0.020 0.000 1.079 44 D HN 0.166 nan 8.370 nan 0.000 0.521 45 P HA -0.154 nan 4.420 nan 0.000 0.214 45 P C 1.667 178.950 177.300 -0.029 0.000 1.162 45 P CA 1.130 64.206 63.100 -0.040 0.000 0.879 45 P CB 0.118 31.804 31.700 -0.024 0.000 0.786 46 V N -1.437 118.471 119.914 -0.010 0.000 2.332 46 V HA -0.216 3.905 4.120 0.002 0.000 0.248 46 V C 2.043 178.135 176.094 -0.005 0.000 1.055 46 V CA 1.865 64.161 62.300 -0.006 0.000 1.038 46 V CB -1.296 30.527 31.823 0.001 0.000 0.651 46 V HN -0.000 nan 8.190 nan 0.000 0.450 47 R N 0.350 120.850 120.500 0.000 0.000 2.240 47 R HA 0.125 4.466 4.340 0.002 0.000 0.203 47 R C 0.971 177.279 176.300 0.013 0.000 1.011 47 R CA 0.513 56.617 56.100 0.005 0.000 1.007 47 R CB -0.432 29.873 30.300 0.008 0.000 0.911 47 R HN 0.650 nan 8.270 nan 0.000 0.468 48 K N 1.191 121.596 120.400 0.008 0.000 3.096 48 K HA -0.197 4.124 4.320 0.002 0.000 0.266 48 K C -0.691 175.959 176.600 0.083 0.000 1.043 48 K CA 0.880 57.179 56.287 0.020 0.000 0.758 48 K CB -1.077 31.433 32.500 0.017 0.000 1.260 48 K HN 0.368 nan 8.250 nan 0.000 0.481 49 E N -0.151 120.096 120.200 0.078 0.000 2.263 49 E HA 0.574 4.925 4.350 0.002 0.000 0.264 49 E C -1.131 175.555 176.600 0.143 0.000 0.923 49 E CA -1.079 55.392 56.400 0.118 0.000 0.802 49 E CB 2.786 32.521 29.700 0.059 0.000 1.228 49 E HN 0.004 nan 8.360 nan 0.000 0.417 50 V N 1.313 121.357 119.914 0.216 0.000 2.531 50 V HA 0.480 4.601 4.120 0.002 0.000 0.301 50 V C -1.173 175.034 176.094 0.188 0.000 1.034 50 V CA -0.207 62.218 62.300 0.208 0.000 0.865 50 V CB 1.808 33.799 31.823 0.281 0.000 0.995 50 V HN 0.602 nan 8.190 nan 0.000 0.424 51 S N 4.737 120.506 115.700 0.115 0.000 2.482 51 S HA 0.803 5.274 4.470 0.002 0.000 0.303 51 S C -1.218 173.432 174.600 0.084 0.000 1.091 51 S CA -0.464 57.780 58.200 0.073 0.000 1.057 51 S CB 1.705 64.923 63.200 0.030 0.000 1.031 51 S HN 0.787 nan 8.310 nan 0.000 0.485 52 V N 5.765 125.730 119.914 0.085 0.000 2.487 52 V HA 0.501 4.622 4.120 0.002 0.000 0.298 52 V C 0.063 176.190 176.094 0.056 0.000 1.028 52 V CA -0.893 61.460 62.300 0.087 0.000 0.860 52 V CB 1.675 33.583 31.823 0.142 0.000 0.991 52 V HN 0.883 nan 8.190 nan 0.000 0.427 53 R N 3.085 123.615 120.500 0.051 0.000 2.309 53 R HA 0.148 4.489 4.340 0.002 0.000 0.331 53 R C 1.082 177.408 176.300 0.045 0.000 1.116 53 R CA 0.556 56.681 56.100 0.043 0.000 0.970 53 R CB 0.673 31.003 30.300 0.050 0.000 1.024 53 R HN 0.893 nan 8.270 nan 0.000 0.472 54 T N 0.442 115.018 114.554 0.037 0.000 3.129 54 T HA 0.281 4.632 4.350 0.002 0.000 0.251 54 T C 0.670 175.390 174.700 0.033 0.000 1.117 54 T CA 0.251 62.373 62.100 0.038 0.000 1.034 54 T CB 0.450 69.337 68.868 0.033 0.000 0.968 54 T HN 0.625 nan 8.240 nan 0.000 0.526 55 G N -1.498 107.321 108.800 0.032 0.000 2.325 55 G HA2 0.552 4.513 3.960 0.002 0.000 0.297 55 G HA3 0.552 4.513 3.960 0.002 0.000 0.297 55 G C -0.085 174.832 174.900 0.028 0.000 1.448 55 G CA -0.147 44.972 45.100 0.030 0.000 0.838 55 G HN 1.218 nan 8.290 nan 0.000 0.579 56 G N -1.354 107.461 108.800 0.026 0.000 2.681 56 G HA2 0.201 4.162 3.960 0.002 0.000 0.220 56 G HA3 0.201 4.162 3.960 0.002 0.000 0.220 56 G C -0.174 174.743 174.900 0.028 0.000 1.353 56 G CA 0.158 45.272 45.100 0.022 0.000 0.872 56 G HN 1.512 nan 8.290 nan 0.000 0.557 57 L N -0.727 120.510 121.223 0.023 0.000 2.293 57 L HA 0.723 5.064 4.340 0.002 0.000 0.264 57 L C 2.176 179.063 176.870 0.027 0.000 1.029 57 L CA -0.089 54.767 54.840 0.026 0.000 0.897 57 L CB 1.499 43.567 42.059 0.015 0.000 1.497 57 L HN 1.253 nan 8.230 nan 0.000 0.495 58 A N -0.479 122.357 122.820 0.028 0.000 2.014 58 A HA -0.179 4.142 4.320 0.002 0.000 0.218 58 A C 1.560 179.155 177.584 0.019 0.000 1.163 58 A CA 1.746 53.800 52.037 0.028 0.000 0.652 58 A CB -0.544 18.474 19.000 0.030 0.000 0.808 58 A HN 0.878 nan 8.150 nan 0.000 0.449 59 D N -1.002 119.406 120.400 0.013 0.000 2.224 59 D HA -0.030 4.611 4.640 0.002 0.000 0.205 59 D C 0.609 176.914 176.300 0.008 0.000 0.965 59 D CA 1.009 55.015 54.000 0.009 0.000 0.852 59 D CB 0.105 40.908 40.800 0.005 0.000 0.947 59 D HN 0.174 nan 8.370 nan 0.000 0.494 60 K N -0.339 120.066 120.400 0.009 0.000 2.588 60 K HA 0.360 4.681 4.320 0.002 0.000 0.250 60 K C -1.559 175.047 176.600 0.011 0.000 0.972 60 K CA -0.482 55.809 56.287 0.008 0.000 0.821 60 K CB 1.823 34.327 32.500 0.006 0.000 1.249 60 K HN 0.167 nan 8.250 nan 0.000 0.442 61 S N 0.290 115.996 115.700 0.009 0.000 2.636 61 S HA 0.487 4.958 4.470 0.002 0.000 0.268 61 S C -1.349 173.255 174.600 0.006 0.000 1.159 61 S CA -0.754 57.453 58.200 0.012 0.000 0.815 61 S CB 1.792 65.004 63.200 0.020 0.000 1.130 61 S HN 0.353 nan 8.310 nan 0.000 0.471 62 S N -0.363 115.341 115.700 0.007 0.000 2.568 62 S HA 0.862 5.333 4.470 0.002 0.000 0.302 62 S C -1.002 173.597 174.600 -0.002 0.000 1.082 62 S CA -0.708 57.491 58.200 -0.002 0.000 1.009 62 S CB 0.905 64.104 63.200 -0.001 0.000 1.069 62 S HN 0.794 nan 8.310 nan 0.000 0.500 63 R N 1.544 122.033 120.500 -0.018 0.000 2.680 63 R HA 0.483 4.824 4.340 0.002 0.000 0.269 63 R C -1.531 174.728 176.300 -0.069 0.000 1.026 63 R CA -1.134 54.953 56.100 -0.023 0.000 0.889 63 R CB 1.495 31.784 30.300 -0.017 0.000 1.241 63 R HN 0.445 nan 8.270 nan 0.000 0.463 64 K N 1.638 121.988 120.400 -0.083 0.000 2.274 64 K HA 0.423 4.744 4.320 0.002 0.000 0.262 64 K C -0.740 175.650 176.600 -0.349 0.000 0.961 64 K CA -0.522 55.619 56.287 -0.243 0.000 0.833 64 K CB 2.211 34.608 32.500 -0.172 0.000 1.102 64 K HN 0.525 nan 8.250 nan 0.000 0.436 65 T N 2.489 116.743 114.554 -0.499 0.000 2.888 65 T HA 0.640 4.991 4.350 0.002 0.000 0.284 65 T C -0.880 173.436 174.700 -0.639 0.000 1.017 65 T CA -0.481 61.403 62.100 -0.361 0.000 1.022 65 T CB 0.561 69.324 68.868 -0.176 0.000 1.013 65 T HN 0.311 nan 8.240 nan 0.000 0.465 66 Y N 0.374 120.604 120.300 -0.117 0.000 2.524 66 Y HA 0.557 5.108 4.550 0.002 0.000 0.347 66 Y C 0.466 176.244 175.900 -0.203 0.000 1.005 66 Y CA -1.199 56.707 58.100 -0.324 0.000 1.025 66 Y CB 2.011 40.227 38.460 -0.406 0.000 1.275 66 Y HN 0.674 nan 8.280 nan 0.000 0.460 67 T N -0.626 113.867 114.554 -0.101 0.000 2.807 67 T HA 0.823 5.174 4.350 0.002 0.000 0.279 67 T C -1.021 173.539 174.700 -0.233 0.000 0.993 67 T CA -0.524 61.553 62.100 -0.039 0.000 0.970 67 T CB 0.723 69.593 68.868 0.004 0.000 0.950 67 T HN 0.350 nan 8.240 nan 0.000 0.441 68 F N 0.251 120.266 119.950 0.109 0.000 2.679 68 F HA 0.449 4.977 4.527 0.002 0.000 0.341 68 F C 1.223 177.021 175.800 -0.003 0.000 1.095 68 F CA -1.319 56.714 58.000 0.056 0.000 1.004 68 F CB 1.187 40.216 39.000 0.049 0.000 1.388 68 F HN 0.465 nan 8.300 nan 0.000 0.505 69 D N 0.255 120.769 120.400 0.190 0.000 2.219 69 D HA -0.012 4.629 4.640 0.002 0.000 0.205 69 D C 0.229 176.536 176.300 0.011 0.000 0.970 69 D CA 1.741 55.783 54.000 0.070 0.000 0.851 69 D CB 0.243 41.076 40.800 0.055 0.000 0.943 69 D HN 0.271 nan 8.370 nan 0.000 0.488 70 M N -0.530 119.056 119.600 -0.024 0.000 2.578 70 M HA 0.347 4.828 4.480 0.002 0.000 0.276 70 M C -1.611 174.496 176.300 -0.322 0.000 1.245 70 M CA -0.700 54.459 55.300 -0.234 0.000 0.871 70 M CB 3.820 36.199 32.600 -0.369 0.000 1.722 70 M HN -0.445 nan 8.290 nan 0.000 0.473 71 V N 1.891 121.500 119.914 -0.508 0.000 2.612 71 V HA 0.523 4.644 4.120 0.002 0.000 0.301 71 V C -1.690 174.120 176.094 -0.473 0.000 1.059 71 V CA -0.552 61.529 62.300 -0.365 0.000 0.886 71 V CB 1.941 33.706 31.823 -0.097 0.000 1.007 71 V HN 0.630 nan 8.190 nan 0.000 0.426 72 F N 2.861 122.812 119.950 0.001 0.000 2.375 72 F HA 0.734 5.262 4.527 0.002 0.000 0.361 72 F C 1.037 176.834 175.800 -0.005 0.000 1.117 72 F CA -0.517 57.486 58.000 0.004 0.000 1.037 72 F CB 1.639 40.641 39.000 0.004 0.000 1.192 72 F HN 0.583 nan 8.300 nan 0.000 0.452 73 G N 0.971 109.865 108.800 0.158 0.000 2.621 73 G HA2 0.403 4.364 3.960 0.002 0.000 0.271 73 G HA3 0.403 4.364 3.960 0.002 0.000 0.271 73 G C 0.938 175.878 174.900 0.067 0.000 1.236 73 G CA -0.196 44.953 45.100 0.081 0.000 0.958 73 G HN 0.821 nan 8.290 nan 0.000 0.512 74 A N -0.422 122.402 122.820 0.008 0.000 2.024 74 A HA -0.075 4.246 4.320 0.002 0.000 0.220 74 A C 2.507 180.094 177.584 0.004 0.000 1.164 74 A CA 2.474 54.495 52.037 -0.026 0.000 0.643 74 A CB -0.581 18.365 19.000 -0.091 0.000 0.806 74 A HN 0.994 nan 8.150 nan 0.000 0.451 75 S N -0.838 114.882 115.700 0.032 0.000 2.489 75 S HA 0.005 4.476 4.470 0.002 0.000 0.228 75 S C 0.876 175.509 174.600 0.055 0.000 0.995 75 S CA 0.602 58.828 58.200 0.042 0.000 0.934 75 S CB -0.816 62.413 63.200 0.048 0.000 0.771 75 S HN 0.414 nan 8.310 nan 0.000 0.522 76 T N 4.057 118.657 114.554 0.077 0.000 2.905 76 T HA 0.119 4.470 4.350 0.002 0.000 0.299 76 T C 0.232 174.955 174.700 0.039 0.000 1.024 76 T CA 0.300 62.450 62.100 0.083 0.000 1.151 76 T CB 0.224 69.176 68.868 0.141 0.000 0.987 76 T HN 0.146 nan 8.240 nan 0.000 0.535 77 K N 2.867 123.279 120.400 0.021 0.000 2.106 77 K HA 0.276 4.597 4.320 0.002 0.000 0.246 77 K C 1.547 178.126 176.600 -0.035 0.000 0.987 77 K CA -0.814 55.480 56.287 0.012 0.000 0.904 77 K CB 0.901 33.404 32.500 0.005 0.000 1.071 77 K HN 0.490 nan 8.250 nan 0.000 0.453 78 Q N 0.928 120.704 119.800 -0.040 0.000 2.045 78 Q HA -0.191 4.150 4.340 0.002 0.000 0.206 78 Q C 1.846 177.803 176.000 -0.072 0.000 0.991 78 Q CA 1.554 57.300 55.803 -0.095 0.000 0.851 78 Q CB -0.334 28.312 28.738 -0.154 0.000 0.911 78 Q HN 0.649 nan 8.270 nan 0.000 0.418 79 I N 1.262 121.797 120.570 -0.058 0.000 2.315 79 I HA -0.275 3.896 4.170 0.002 0.000 0.251 79 I C 0.811 176.948 176.117 0.033 0.000 1.125 79 I CA 1.436 62.729 61.300 -0.012 0.000 1.392 79 I CB -0.012 37.965 38.000 -0.039 0.000 1.065 79 I HN 0.097 nan 8.210 nan 0.000 0.424 80 D N -0.054 120.340 120.400 -0.011 0.000 2.317 80 D HA -0.052 4.589 4.640 0.002 0.000 0.211 80 D C 2.149 178.394 176.300 -0.092 0.000 0.966 80 D CA 0.715 54.716 54.000 0.001 0.000 0.876 80 D CB 0.304 41.124 40.800 0.033 0.000 0.927 80 D HN 0.290 nan 8.370 nan 0.000 0.519 81 V N 0.184 119.958 119.914 -0.233 0.000 2.725 81 V HA -0.154 3.967 4.120 0.002 0.000 0.247 81 V C 1.964 177.950 176.094 -0.179 0.000 1.058 81 V CA 0.708 62.722 62.300 -0.476 0.000 1.080 81 V CB -0.331 31.194 31.823 -0.498 0.000 0.713 81 V HN 0.134 nan 8.190 nan 0.000 0.465 82 Y N 1.234 121.444 120.300 -0.150 0.000 2.220 82 Y HA -0.108 4.443 4.550 0.001 0.000 0.291 82 Y C 2.662 178.539 175.900 -0.038 0.000 1.129 82 Y CA 1.573 59.622 58.100 -0.084 0.000 1.161 82 Y CB 0.003 38.417 38.460 -0.077 0.000 0.997 82 Y HN 0.065 nan 8.280 nan 0.000 0.522 83 R N -0.722 119.818 120.500 0.066 0.000 2.092 83 R HA -0.098 4.243 4.340 0.002 0.000 0.231 83 R C 2.327 178.612 176.300 -0.025 0.000 1.119 83 R CA 1.557 57.675 56.100 0.029 0.000 0.970 83 R CB -0.299 30.053 30.300 0.087 0.000 0.864 83 R HN 0.246 nan 8.270 nan 0.000 0.440 84 S N -0.016 115.699 115.700 0.026 0.000 2.362 84 S HA -0.040 4.431 4.470 0.002 0.000 0.221 84 S C 2.047 176.678 174.600 0.052 0.000 1.032 84 S CA 0.951 59.205 58.200 0.090 0.000 0.973 84 S CB 0.094 63.460 63.200 0.277 0.000 0.849 84 S HN 0.046 nan 8.310 nan 0.000 0.465 85 V N 1.152 121.073 119.914 0.012 0.000 2.403 85 V HA 0.024 4.145 4.120 0.002 0.000 0.239 85 V C 2.278 178.285 176.094 -0.146 0.000 1.041 85 V CA 0.870 63.161 62.300 -0.015 0.000 1.051 85 V CB -0.606 31.235 31.823 0.029 0.000 0.704 85 V HN 0.307 nan 8.190 nan 0.000 0.472 86 V N -0.794 118.930 119.914 -0.315 0.000 2.323 86 V HA -0.255 3.866 4.120 0.002 0.000 0.244 86 V C 2.552 178.339 176.094 -0.511 0.000 1.041 86 V CA 1.770 63.788 62.300 -0.470 0.000 1.025 86 V CB -0.944 30.421 31.823 -0.763 0.000 0.656 86 V HN 0.700 nan 8.190 nan 0.000 0.451 87 C N 1.545 120.456 119.300 -0.648 0.000 2.336 87 C HA -0.184 4.277 4.460 0.002 0.000 0.272 87 C C 0.697 175.584 174.990 -0.171 0.000 1.160 87 C CA 2.495 61.305 59.018 -0.346 0.000 1.783 87 C CB -1.692 25.939 27.740 -0.182 0.000 2.050 87 C HN 0.454 nan 8.230 nan 0.000 0.443 88 P HA -0.053 nan 4.420 nan 0.000 0.216 88 P C 1.505 178.750 177.300 -0.091 0.000 1.150 88 P CA 1.553 64.599 63.100 -0.089 0.000 0.837 88 P CB -0.193 31.464 31.700 -0.072 0.000 0.786 89 I N -1.361 119.144 120.570 -0.109 0.000 2.202 89 I HA -0.198 3.973 4.170 0.002 0.000 0.242 89 I C 2.183 178.259 176.117 -0.069 0.000 1.091 89 I CA 0.984 62.231 61.300 -0.089 0.000 1.368 89 I CB -0.747 37.200 38.000 -0.089 0.000 1.058 89 I HN -0.073 nan 8.210 nan 0.000 0.410 90 L N 0.943 122.119 121.223 -0.079 0.000 2.127 90 L HA -0.233 4.108 4.340 0.002 0.000 0.211 90 L C 1.806 178.655 176.870 -0.035 0.000 1.089 90 L CA 1.954 56.769 54.840 -0.042 0.000 0.757 90 L CB -0.918 41.131 42.059 -0.017 0.000 0.899 90 L HN 0.160 nan 8.230 nan 0.000 0.434 91 D N -0.491 119.884 120.400 -0.042 0.000 2.144 91 D HA -0.146 4.495 4.640 0.002 0.000 0.199 91 D C 2.055 178.354 176.300 -0.002 0.000 0.984 91 D CA 0.996 54.981 54.000 -0.026 0.000 0.834 91 D CB 0.136 40.916 40.800 -0.033 0.000 0.955 91 D HN 0.410 nan 8.370 nan 0.000 0.465 92 E N 0.066 120.257 120.200 -0.014 0.000 2.158 92 E HA -0.049 4.302 4.350 0.002 0.000 0.191 92 E C 2.431 179.114 176.600 0.137 0.000 0.982 92 E CA 0.145 56.561 56.400 0.027 0.000 0.823 92 E CB -0.233 29.390 29.700 -0.128 0.000 0.766 92 E HN 0.170 nan 8.360 nan 0.000 0.468 93 V N 1.878 121.825 119.914 0.055 0.000 2.261 93 V HA -0.242 3.879 4.120 0.002 0.000 0.246 93 V C 2.449 178.558 176.094 0.025 0.000 1.047 93 V CA 1.527 63.854 62.300 0.045 0.000 1.015 93 V CB -0.513 31.309 31.823 -0.002 0.000 0.642 93 V HN 0.204 nan 8.190 nan 0.000 0.446 94 I N -0.625 119.942 120.570 -0.005 0.000 2.423 94 I HA -0.300 3.871 4.170 0.002 0.000 0.254 94 I C 2.273 178.390 176.117 0.000 0.000 1.151 94 I CA 1.653 62.933 61.300 -0.033 0.000 1.421 94 I CB -0.245 37.719 38.000 -0.060 0.000 1.079 94 I HN 0.320 nan 8.210 nan 0.000 0.431 95 M N -0.273 119.364 119.600 0.062 0.000 2.659 95 M HA 0.086 4.567 4.480 0.002 0.000 0.243 95 M C 1.327 177.615 176.300 -0.020 0.000 1.111 95 M CA 0.860 56.205 55.300 0.076 0.000 1.070 95 M CB 0.241 32.968 32.600 0.212 0.000 1.525 95 M HN 0.466 nan 8.290 nan 0.000 0.517 96 G N -0.217 108.564 108.800 -0.031 0.000 2.148 96 G HA2 -0.226 3.735 3.960 0.002 0.000 0.203 96 G HA3 -0.226 3.735 3.960 0.002 0.000 0.203 96 G C -0.384 174.395 174.900 -0.203 0.000 0.993 96 G CA -0.620 44.400 45.100 -0.134 0.000 0.661 96 G HN 0.396 nan 8.290 nan 0.000 0.518 97 Y N 0.504 120.784 120.300 -0.033 0.000 2.432 97 Y HA 0.556 5.106 4.550 0.002 0.000 0.322 97 Y C 0.970 176.848 175.900 -0.036 0.000 1.246 97 Y CA -0.629 57.453 58.100 -0.030 0.000 1.268 97 Y CB 0.979 39.424 38.460 -0.026 0.000 1.276 97 Y HN 0.144 nan 8.280 nan 0.000 0.499 98 N N 0.553 119.350 118.700 0.160 0.000 2.421 98 N HA 0.579 5.320 4.740 0.002 0.000 0.285 98 N C -1.644 173.902 175.510 0.059 0.000 1.027 98 N CA -0.404 52.686 53.050 0.067 0.000 0.918 98 N CB 0.860 39.369 38.487 0.037 0.000 1.152 98 N HN 0.378 nan 8.380 nan 0.000 0.485 99 C N 0.843 120.154 119.300 0.018 0.000 2.898 99 C HA 0.664 5.125 4.460 0.002 0.000 0.304 99 C C -0.341 174.626 174.990 -0.037 0.000 1.237 99 C CA -0.615 58.400 59.018 -0.006 0.000 1.529 99 C CB 1.863 29.594 27.740 -0.015 0.000 2.021 99 C HN 0.586 nan 8.230 nan 0.000 0.474 100 T N 1.958 116.477 114.554 -0.059 0.000 2.993 100 T HA 0.624 4.975 4.350 0.002 0.000 0.312 100 T C -1.090 173.517 174.700 -0.155 0.000 1.115 100 T CA -0.203 61.805 62.100 -0.154 0.000 1.027 100 T CB 0.959 69.693 68.868 -0.224 0.000 1.116 100 T HN 0.495 nan 8.240 nan 0.000 0.464 101 I N 2.905 123.351 120.570 -0.207 0.000 2.436 101 I HA 0.551 4.722 4.170 0.002 0.000 0.289 101 I C -0.978 175.037 176.117 -0.169 0.000 1.010 101 I CA -0.797 60.446 61.300 -0.095 0.000 1.098 101 I CB 1.402 39.383 38.000 -0.031 0.000 1.266 101 I HN 0.483 nan 8.210 nan 0.000 0.434 102 F N 3.678 123.672 119.950 0.072 0.000 2.483 102 F HA 0.769 5.297 4.527 0.002 0.000 0.329 102 F C 0.448 176.308 175.800 0.099 0.000 1.064 102 F CA -0.721 57.336 58.000 0.095 0.000 0.986 102 F CB 1.727 40.801 39.000 0.123 0.000 1.218 102 F HN 0.400 nan 8.300 nan 0.000 0.484 103 A N 2.135 125.153 122.820 0.330 0.000 2.319 103 A HA 0.624 4.945 4.320 0.002 0.000 0.310 103 A C -2.092 175.627 177.584 0.225 0.000 1.152 103 A CA -0.493 51.670 52.037 0.211 0.000 0.783 103 A CB 0.353 19.427 19.000 0.124 0.000 1.184 103 A HN 0.702 nan 8.150 nan 0.000 0.474 104 Y N 1.732 122.069 120.300 0.062 0.000 2.425 104 Y HA 0.654 5.205 4.550 0.002 0.000 0.344 104 Y C 0.220 176.090 175.900 -0.049 0.000 0.969 104 Y CA 0.415 58.510 58.100 -0.008 0.000 1.052 104 Y CB 2.042 40.484 38.460 -0.028 0.000 1.215 104 Y HN 1.406 nan 8.280 nan 0.000 0.451 105 G N 4.166 112.576 108.800 -0.651 0.000 2.350 105 G HA2 0.219 4.180 3.960 0.002 0.000 0.304 105 G HA3 0.219 4.180 3.960 0.002 0.000 0.304 105 G C -1.994 172.678 174.900 -0.379 0.000 1.421 105 G CA -0.957 43.916 45.100 -0.378 0.000 0.934 105 G HN 0.855 nan 8.290 nan 0.000 0.632 106 Q N -0.214 119.444 119.800 -0.238 0.000 2.373 106 Q HA 0.566 4.907 4.340 0.002 0.000 0.255 106 Q C 0.188 176.107 176.000 -0.135 0.000 0.980 106 Q CA -0.073 55.619 55.803 -0.184 0.000 0.882 106 Q CB 0.442 29.107 28.738 -0.121 0.000 1.249 106 Q HN 0.436 nan 8.270 nan 0.000 0.438 107 T N 1.886 116.368 114.554 -0.119 0.000 2.903 107 T HA 0.190 4.541 4.350 0.002 0.000 0.299 107 T C 1.095 175.755 174.700 -0.065 0.000 1.041 107 T CA 1.271 63.319 62.100 -0.085 0.000 1.138 107 T CB -0.178 68.647 68.868 -0.070 0.000 1.040 107 T HN 1.070 nan 8.240 nan 0.000 0.524 108 G N 2.399 111.168 108.800 -0.052 0.000 2.137 108 G HA2 -0.286 3.675 3.960 0.002 0.000 0.237 108 G HA3 -0.286 3.675 3.960 0.002 0.000 0.237 108 G C 0.643 175.506 174.900 -0.060 0.000 1.002 108 G CA 0.543 45.614 45.100 -0.048 0.000 0.702 108 G HN 1.107 nan 8.290 nan 0.000 0.515 109 T N -3.029 111.488 114.554 -0.060 0.000 3.044 109 T HA 0.503 4.854 4.350 0.002 0.000 0.260 109 T C 1.831 176.504 174.700 -0.045 0.000 1.019 109 T CA 1.206 63.267 62.100 -0.065 0.000 0.921 109 T CB 0.904 69.731 68.868 -0.068 0.000 1.053 109 T HN 2.111 nan 8.240 nan 0.000 0.533 110 G N 1.590 110.381 108.800 -0.016 0.000 2.145 110 G HA2 -0.201 3.760 3.960 0.002 0.000 0.176 110 G HA3 -0.201 3.760 3.960 0.002 0.000 0.176 110 G C 0.567 175.521 174.900 0.091 0.000 1.013 110 G CA 0.173 45.306 45.100 0.055 0.000 0.689 110 G HN 0.475 nan 8.290 nan 0.000 0.506 111 K N -0.589 119.839 120.400 0.047 0.000 2.007 111 K HA 0.004 4.325 4.320 0.002 0.000 0.206 111 K C 2.574 179.209 176.600 0.059 0.000 1.047 111 K CA 1.807 58.119 56.287 0.041 0.000 0.937 111 K CB -0.181 32.321 32.500 0.002 0.000 0.718 111 K HN 0.275 nan 8.250 nan 0.000 0.438 112 T N 0.823 115.416 114.554 0.065 0.000 2.904 112 T HA -0.090 4.261 4.350 0.002 0.000 0.267 112 T C 1.403 176.149 174.700 0.078 0.000 1.059 112 T CA 0.756 62.892 62.100 0.060 0.000 1.137 112 T CB -0.218 68.686 68.868 0.059 0.000 0.879 112 T HN 0.145 nan 8.240 nan 0.000 0.467 113 F N 2.119 122.056 119.950 -0.021 0.000 2.146 113 F HA -0.114 4.414 4.527 0.002 0.000 0.298 113 F C 2.377 178.158 175.800 -0.032 0.000 1.096 113 F CA 1.181 59.167 58.000 -0.024 0.000 1.275 113 F CB -0.674 38.310 39.000 -0.028 0.000 1.008 113 F HN 0.039 nan 8.300 nan 0.000 0.480 114 T N 1.005 115.593 114.554 0.056 0.000 2.668 114 T HA -0.167 4.184 4.350 0.002 0.000 0.262 114 T C 2.035 176.677 174.700 -0.098 0.000 1.045 114 T CA 1.719 63.793 62.100 -0.043 0.000 1.152 114 T CB -0.210 68.673 68.868 0.025 0.000 0.864 114 T HN 0.098 nan 8.240 nan 0.000 0.419 115 M N 1.056 120.627 119.600 -0.050 0.000 2.086 115 M HA -0.016 4.465 4.480 0.002 0.000 0.261 115 M C 1.995 178.226 176.300 -0.116 0.000 1.067 115 M CA 1.703 56.966 55.300 -0.062 0.000 1.116 115 M CB -1.012 31.573 32.600 -0.025 0.000 1.348 115 M HN 0.361 nan 8.290 nan 0.000 0.407 116 E N -1.077 119.049 120.200 -0.123 0.000 2.207 116 E HA 0.379 4.730 4.350 0.002 0.000 0.197 116 E C 0.831 177.312 176.600 -0.199 0.000 0.914 116 E CA 0.379 56.691 56.400 -0.147 0.000 0.914 116 E CB 0.310 29.952 29.700 -0.097 0.000 0.893 116 E HN 0.489 nan 8.360 nan 0.000 0.479 117 G N 1.587 110.222 108.800 -0.274 0.000 2.795 117 G HA2 -0.196 3.765 3.960 0.002 0.000 0.664 117 G HA3 -0.196 3.765 3.960 0.002 0.000 0.664 117 G C -0.536 174.242 174.900 -0.204 0.000 1.381 117 G CA -0.112 44.684 45.100 -0.507 0.000 0.853 117 G HN 0.194 nan 8.290 nan 0.000 0.545 118 E N -0.448 119.668 120.200 -0.141 0.000 2.493 118 E HA 0.779 5.130 4.350 0.002 0.000 0.243 118 E C -0.429 176.201 176.600 0.050 0.000 0.875 118 E CA -1.245 55.180 56.400 0.042 0.000 0.872 118 E CB 1.185 30.986 29.700 0.168 0.000 1.476 118 E HN 0.453 nan 8.360 nan 0.000 0.394 119 R N 0.436 120.993 120.500 0.095 0.000 2.460 119 R HA 0.397 4.738 4.340 0.002 0.000 0.303 119 R C -0.584 175.781 176.300 0.108 0.000 0.968 119 R CA -0.807 55.354 56.100 0.103 0.000 0.889 119 R CB 1.591 31.972 30.300 0.134 0.000 1.123 119 R HN 0.417 nan 8.270 nan 0.000 0.455 120 S N 4.952 120.720 115.700 0.113 0.000 2.525 120 S HA 0.111 4.582 4.470 0.002 0.000 0.285 120 S C -1.776 172.910 174.600 0.144 0.000 1.283 120 S CA -0.686 57.604 58.200 0.150 0.000 1.072 120 S CB 0.270 63.620 63.200 0.250 0.000 0.867 120 S HN 0.385 nan 8.310 nan 0.000 0.492 121 P HA -0.074 nan 4.420 nan 0.000 0.266 121 P C 0.254 177.590 177.300 0.061 0.000 1.193 121 P CA 0.151 63.298 63.100 0.080 0.000 0.770 121 P CB 0.249 31.989 31.700 0.066 0.000 0.836 122 N N 0.880 119.606 118.700 0.043 0.000 2.782 122 N HA -0.175 4.566 4.740 0.002 0.000 0.251 122 N C -0.634 174.882 175.510 0.010 0.000 1.101 122 N CA 0.932 53.994 53.050 0.021 0.000 0.764 122 N CB -0.779 37.713 38.487 0.008 0.000 1.122 122 N HN 0.655 nan 8.380 nan 0.000 0.561 123 E N -0.917 119.300 120.200 0.028 0.000 2.320 123 E HA -0.273 4.078 4.350 0.002 0.000 0.234 123 E C 0.541 177.121 176.600 -0.033 0.000 1.183 123 E CA 0.959 57.368 56.400 0.016 0.000 0.713 123 E CB -1.102 28.602 29.700 0.006 0.000 1.226 123 E HN 0.637 nan 8.360 nan 0.000 0.382 124 E N -0.609 119.567 120.200 -0.040 0.000 2.112 124 E HA -0.098 4.253 4.350 0.002 0.000 0.190 124 E C 0.066 176.395 176.600 -0.450 0.000 0.979 124 E CA 1.016 57.261 56.400 -0.259 0.000 0.814 124 E CB 0.349 29.873 29.700 -0.295 0.000 0.762 124 E HN 0.328 nan 8.360 nan 0.000 0.460 125 Y N -0.590 119.681 120.300 -0.048 0.000 2.602 125 Y HA 0.245 4.796 4.550 0.002 0.000 0.342 125 Y C 0.488 176.324 175.900 -0.106 0.000 1.029 125 Y CA -1.136 56.914 58.100 -0.083 0.000 1.080 125 Y CB 1.283 39.684 38.460 -0.098 0.000 1.284 125 Y HN -0.183 nan 8.280 nan 0.000 0.485 126 T N -2.053 112.507 114.554 0.009 0.000 2.788 126 T HA 0.024 4.375 4.350 0.002 0.000 0.280 126 T C 1.060 175.657 174.700 -0.172 0.000 0.984 126 T CA -0.621 61.415 62.100 -0.107 0.000 0.972 126 T CB 0.569 69.322 68.868 -0.192 0.000 1.039 126 T HN 0.938 nan 8.240 nan 0.000 0.530 127 W N 1.468 122.548 121.300 -0.367 0.000 2.374 127 W HA -0.110 4.551 4.660 0.002 0.000 0.288 127 W C 1.156 177.519 176.519 -0.259 0.000 1.218 127 W CA 1.427 58.545 57.345 -0.378 0.000 1.245 127 W CB -0.804 28.229 29.460 -0.711 0.000 1.126 127 W HN 0.922 nan 8.180 nan 0.000 0.545 128 E N 0.656 119.940 120.200 -1.526 0.000 2.516 128 E HA -0.093 4.258 4.350 0.002 0.000 0.199 128 E C 1.010 177.111 176.600 -0.831 0.000 1.069 128 E CA 0.982 56.440 56.400 -1.569 0.000 0.876 128 E CB -0.292 28.353 29.700 -1.759 0.000 0.843 128 E HN 0.497 nan 8.360 nan 0.000 0.530 129 E N 0.594 120.491 120.200 -0.505 0.000 2.541 129 E HA 0.033 4.384 4.350 0.002 0.000 0.219 129 E C -0.159 176.231 176.600 -0.349 0.000 0.922 129 E CA -0.337 55.870 56.400 -0.323 0.000 1.095 129 E CB 0.463 30.082 29.700 -0.136 0.000 1.112 129 E HN 0.105 nan 8.360 nan 0.000 0.516 130 D N 2.847 123.052 120.400 -0.325 0.000 2.520 130 D HA -0.040 4.601 4.640 0.002 0.000 0.243 130 D C -1.387 174.652 176.300 -0.434 0.000 1.160 130 D CA -0.878 52.876 54.000 -0.411 0.000 0.877 130 D CB 1.154 41.861 40.800 -0.155 0.000 1.150 130 D HN 0.026 nan 8.370 nan 0.000 0.494 131 P HA -0.021 nan 4.420 nan 0.000 0.241 131 P C 1.279 178.451 177.300 -0.213 0.000 1.191 131 P CA 0.404 63.291 63.100 -0.355 0.000 0.771 131 P CB 0.392 31.869 31.700 -0.372 0.000 0.929 132 L N -1.098 120.014 121.223 -0.186 0.000 2.607 132 L HA 0.255 4.596 4.340 0.002 0.000 0.228 132 L C 1.193 177.894 176.870 -0.282 0.000 1.123 132 L CA -0.432 54.321 54.840 -0.145 0.000 0.890 132 L CB -0.394 41.663 42.059 -0.003 0.000 1.103 132 L HN -0.153 nan 8.230 nan 0.000 0.468 133 A N 0.707 123.397 122.820 -0.217 0.000 2.520 133 A HA 0.434 4.755 4.320 0.002 0.000 0.245 133 A C 0.844 178.280 177.584 -0.246 0.000 1.072 133 A CA 0.438 52.363 52.037 -0.187 0.000 0.761 133 A CB 0.009 18.939 19.000 -0.116 0.000 1.004 133 A HN 0.275 nan 8.150 nan 0.000 0.499 134 G N 0.609 109.263 108.800 -0.243 0.000 2.535 134 G HA2 0.408 4.369 3.960 0.002 0.000 0.282 134 G HA3 0.408 4.369 3.960 0.002 0.000 0.282 134 G C 0.954 175.780 174.900 -0.124 0.000 1.350 134 G CA -0.342 44.621 45.100 -0.229 0.000 1.039 134 G HN 0.649 nan 8.290 nan 0.000 0.509 135 I N -0.313 120.214 120.570 -0.071 0.000 2.163 135 I HA -0.181 3.990 4.170 0.002 0.000 0.243 135 I C 2.639 178.750 176.117 -0.010 0.000 1.085 135 I CA 1.038 62.359 61.300 0.034 0.000 1.347 135 I CB -0.234 37.785 38.000 0.033 0.000 1.044 135 I HN 0.378 nan 8.210 nan 0.000 0.408 136 I N 0.912 121.404 120.570 -0.130 0.000 2.127 136 I HA -0.212 3.959 4.170 0.002 0.000 0.241 136 I C -0.226 175.799 176.117 -0.153 0.000 1.075 136 I CA 1.623 62.769 61.300 -0.257 0.000 1.334 136 I CB -1.840 35.816 38.000 -0.574 0.000 1.040 136 I HN 0.219 nan 8.210 nan 0.000 0.405 137 P HA -0.133 nan 4.420 nan 0.000 0.215 137 P C 1.478 178.881 177.300 0.171 0.000 1.157 137 P CA 1.520 64.671 63.100 0.085 0.000 0.859 137 P CB -0.199 31.601 31.700 0.167 0.000 0.786 138 R N -0.462 120.038 120.500 0.001 0.000 2.117 138 R HA -0.082 4.259 4.340 0.002 0.000 0.243 138 R C 2.429 178.667 176.300 -0.103 0.000 1.143 138 R CA 2.041 58.029 56.100 -0.187 0.000 0.968 138 R CB -1.300 28.649 30.300 -0.586 0.000 0.863 138 R HN 0.239 nan 8.270 nan 0.000 0.444 139 T N 1.481 116.080 114.554 0.076 0.000 2.737 139 T HA -0.065 4.286 4.350 0.002 0.000 0.265 139 T C 1.894 176.700 174.700 0.177 0.000 1.038 139 T CA 0.998 63.226 62.100 0.214 0.000 1.144 139 T CB -0.112 68.874 68.868 0.198 0.000 0.866 139 T HN 0.131 nan 8.240 nan 0.000 0.434 140 L N 0.048 121.391 121.223 0.200 0.000 2.046 140 L HA -0.113 4.228 4.340 0.002 0.000 0.208 140 L C 2.583 179.705 176.870 0.420 0.000 1.077 140 L CA 1.618 56.628 54.840 0.284 0.000 0.747 140 L CB -0.590 41.646 42.059 0.295 0.000 0.896 140 L HN 0.353 nan 8.230 nan 0.000 0.432 141 H N -0.328 118.943 119.070 0.335 0.000 2.321 141 H HA -0.166 4.391 4.556 0.002 0.000 0.300 141 H C 2.371 177.835 175.328 0.226 0.000 1.087 141 H CA 1.560 57.803 56.048 0.326 0.000 1.319 141 H CB 0.204 30.053 29.762 0.144 0.000 1.379 141 H HN 0.157 nan 8.280 nan 0.000 0.501 142 Q N 0.338 120.214 119.800 0.127 0.000 2.124 142 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 142 Q C 2.696 178.692 176.000 -0.007 0.000 0.977 142 Q CA 1.324 57.156 55.803 0.048 0.000 0.850 142 Q CB -0.286 28.529 28.738 0.129 0.000 0.901 142 Q HN 0.598 nan 8.270 nan 0.000 0.429 143 I N -0.003 120.552 120.570 -0.025 0.000 2.145 143 I HA -0.315 3.856 4.170 0.002 0.000 0.244 143 I C 1.867 177.756 176.117 -0.379 0.000 1.075 143 I CA 1.500 62.657 61.300 -0.239 0.000 1.332 143 I CB -0.352 37.448 38.000 -0.333 0.000 1.033 143 I HN 0.097 nan 8.210 nan 0.000 0.410 144 F N 0.322 120.202 119.950 -0.116 0.000 2.407 144 F HA -0.145 4.383 4.527 0.001 0.000 0.299 144 F C 2.456 178.208 175.800 -0.080 0.000 1.097 144 F CA 0.947 58.921 58.000 -0.043 0.000 1.422 144 F CB -0.231 38.804 39.000 0.058 0.000 1.067 144 F HN 0.018 nan 8.300 nan 0.000 0.539 145 E N 0.510 120.722 120.200 0.020 0.000 2.086 145 E HA -0.077 4.274 4.350 0.002 0.000 0.190 145 E C 1.992 178.578 176.600 -0.022 0.000 0.975 145 E CA 0.950 57.337 56.400 -0.023 0.000 0.813 145 E CB 0.005 29.657 29.700 -0.081 0.000 0.768 145 E HN 0.149 nan 8.360 nan 0.000 0.457 146 K N -0.220 120.143 120.400 -0.062 0.000 2.155 146 K HA 0.016 4.337 4.320 0.002 0.000 0.203 146 K C 1.186 177.730 176.600 -0.093 0.000 1.052 146 K CA 0.776 57.022 56.287 -0.069 0.000 0.948 146 K CB 0.118 32.568 32.500 -0.083 0.000 0.728 146 K HN 0.209 nan 8.250 nan 0.000 0.448 147 L N 0.962 122.080 121.223 -0.176 0.000 2.791 147 L HA 0.055 4.396 4.340 0.002 0.000 0.239 147 L C 1.987 178.887 176.870 0.050 0.000 1.203 147 L CA -0.124 54.614 54.840 -0.170 0.000 1.002 147 L CB 0.004 41.704 42.059 -0.598 0.000 1.295 147 L HN 0.144 nan 8.230 nan 0.000 0.504 148 T N 1.122 115.720 114.554 0.075 0.000 2.624 148 T HA -0.194 4.157 4.350 0.002 0.000 0.268 148 T C 0.717 175.500 174.700 0.138 0.000 1.041 148 T CA 2.250 64.435 62.100 0.141 0.000 1.159 148 T CB -0.002 68.919 68.868 0.089 0.000 0.863 148 T HN 0.609 nan 8.240 nan 0.000 0.434 149 D N 0.177 120.632 120.400 0.092 0.000 3.407 149 D HA 0.121 4.762 4.640 0.002 0.000 0.291 149 D C 0.106 176.441 176.300 0.059 0.000 1.309 149 D CA -0.536 53.513 54.000 0.081 0.000 0.747 149 D CB -1.169 39.670 40.800 0.064 0.000 1.343 149 D HN 0.469 nan 8.370 nan 0.000 0.631 150 N N 0.577 119.312 118.700 0.058 0.000 2.280 150 N HA 0.164 4.905 4.740 0.002 0.000 0.192 150 N C 1.459 176.995 175.510 0.043 0.000 1.109 150 N CA 0.610 53.682 53.050 0.038 0.000 0.855 150 N CB 0.455 38.953 38.487 0.019 0.000 0.974 150 N HN 0.470 nan 8.380 nan 0.000 0.482 151 G N -0.653 108.183 108.800 0.060 0.000 2.213 151 G HA2 -0.232 3.729 3.960 0.002 0.000 0.226 151 G HA3 -0.232 3.729 3.960 0.002 0.000 0.226 151 G C -0.147 174.794 174.900 0.068 0.000 0.992 151 G CA 0.261 45.395 45.100 0.056 0.000 0.632 151 G HN 0.431 nan 8.290 nan 0.000 0.511 152 T N 2.403 117.009 114.554 0.085 0.000 2.729 152 T HA 0.494 4.845 4.350 0.002 0.000 0.296 152 T C 0.101 174.915 174.700 0.190 0.000 0.928 152 T CA -0.121 62.042 62.100 0.107 0.000 1.045 152 T CB 1.499 70.413 68.868 0.078 0.000 0.902 152 T HN 0.403 nan 8.240 nan 0.000 0.500 153 E N 2.746 123.035 120.200 0.147 0.000 2.313 153 E HA 0.502 4.853 4.350 0.002 0.000 0.276 153 E C -0.437 176.289 176.600 0.211 0.000 1.031 153 E CA -0.428 56.052 56.400 0.134 0.000 0.857 153 E CB 0.739 30.469 29.700 0.049 0.000 1.040 153 E HN 0.652 nan 8.360 nan 0.000 0.408 154 F N -0.778 119.186 119.950 0.024 0.000 2.685 154 F HA 0.662 5.190 4.527 0.001 0.000 0.315 154 F C -1.014 174.803 175.800 0.029 0.000 1.126 154 F CA -1.022 56.987 58.000 0.016 0.000 0.950 154 F CB 1.348 40.327 39.000 -0.034 0.000 1.360 154 F HN 0.298 nan 8.300 nan 0.000 0.469 155 S N 0.792 116.580 115.700 0.147 0.000 2.549 155 S HA 0.854 5.325 4.470 0.002 0.000 0.280 155 S C -1.848 172.866 174.600 0.190 0.000 1.109 155 S CA -0.718 57.514 58.200 0.054 0.000 0.905 155 S CB 1.579 64.819 63.200 0.066 0.000 1.081 155 S HN 0.873 nan 8.310 nan 0.000 0.477 156 V N 2.413 122.403 119.914 0.126 0.000 2.487 156 V HA 0.571 4.692 4.120 0.002 0.000 0.298 156 V C -0.459 175.670 176.094 0.058 0.000 1.028 156 V CA -0.602 61.757 62.300 0.097 0.000 0.860 156 V CB 1.614 33.482 31.823 0.075 0.000 0.991 156 V HN 0.933 nan 8.190 nan 0.000 0.427 157 K N 3.110 123.532 120.400 0.036 0.000 2.316 157 K HA 0.851 5.172 4.320 0.002 0.000 0.251 157 K C -0.948 175.637 176.600 -0.025 0.000 0.934 157 K CA -0.730 55.561 56.287 0.006 0.000 0.802 157 K CB 2.638 35.148 32.500 0.017 0.000 1.171 157 K HN 0.614 nan 8.250 nan 0.000 0.426 158 V N -1.841 118.031 119.914 -0.069 0.000 3.001 158 V HA 0.775 4.896 4.120 0.002 0.000 0.314 158 V C -0.642 175.271 176.094 -0.301 0.000 1.099 158 V CA -0.530 61.646 62.300 -0.205 0.000 0.989 158 V CB 2.041 33.759 31.823 -0.175 0.000 1.040 158 V HN 0.657 nan 8.190 nan 0.000 0.434 159 S N 2.287 117.679 115.700 -0.513 0.000 2.541 159 S HA 0.806 5.277 4.470 0.002 0.000 0.271 159 S C -1.486 172.801 174.600 -0.522 0.000 1.133 159 S CA -0.454 57.517 58.200 -0.382 0.000 0.876 159 S CB 1.698 64.773 63.200 -0.209 0.000 1.105 159 S HN 1.135 nan 8.310 nan 0.000 0.470 160 L N 3.649 124.710 121.223 -0.271 0.000 2.427 160 L HA 0.669 5.010 4.340 0.002 0.000 0.264 160 L C -1.573 175.301 176.870 0.006 0.000 0.989 160 L CA -0.469 54.297 54.840 -0.124 0.000 0.865 160 L CB 1.045 43.091 42.059 -0.022 0.000 1.209 160 L HN 0.627 nan 8.230 nan 0.000 0.430 161 L N 4.175 125.419 121.223 0.036 0.000 2.307 161 L HA 0.668 5.009 4.340 0.002 0.000 0.284 161 L C -0.653 176.309 176.870 0.154 0.000 1.023 161 L CA 0.235 55.127 54.840 0.087 0.000 0.810 161 L CB 1.315 43.405 42.059 0.051 0.000 1.231 161 L HN 0.582 nan 8.230 nan 0.000 0.423 162 E N 5.695 126.034 120.200 0.232 0.000 2.256 162 E HA 0.479 4.830 4.350 0.002 0.000 0.267 162 E C -1.236 175.573 176.600 0.349 0.000 0.892 162 E CA -0.616 55.960 56.400 0.293 0.000 0.775 162 E CB 2.745 32.671 29.700 0.377 0.000 1.207 162 E HN 0.526 nan 8.360 nan 0.000 0.420 163 I N 2.374 123.129 120.570 0.308 0.000 2.411 163 I HA 0.266 4.437 4.170 0.002 0.000 0.284 163 I C -1.223 175.084 176.117 0.317 0.000 1.012 163 I CA -0.846 60.642 61.300 0.314 0.000 1.119 163 I CB 0.868 39.023 38.000 0.258 0.000 1.261 163 I HN 0.431 nan 8.210 nan 0.000 0.448 164 Y N 6.628 127.108 120.300 0.299 0.000 2.338 164 Y HA 0.319 4.870 4.550 0.002 0.000 0.333 164 Y C 0.572 176.609 175.900 0.227 0.000 0.968 164 Y CA -0.899 57.316 58.100 0.193 0.000 1.123 164 Y CB 1.159 39.734 38.460 0.192 0.000 1.165 164 Y HN 0.705 nan 8.280 nan 0.000 0.452 165 N N 3.849 122.353 118.700 -0.328 0.000 2.740 165 N HA -0.222 4.519 4.740 0.002 0.000 0.248 165 N C -0.427 175.101 175.510 0.029 0.000 1.062 165 N CA 1.438 54.392 53.050 -0.159 0.000 0.704 165 N CB -0.563 37.884 38.487 -0.066 0.000 0.968 165 N HN 0.795 nan 8.380 nan 0.000 0.547 166 E N -2.485 117.741 120.200 0.044 0.000 2.883 166 E HA -0.253 4.098 4.350 0.002 0.000 0.271 166 E C -0.651 175.975 176.600 0.042 0.000 1.049 166 E CA 1.426 57.855 56.400 0.047 0.000 0.817 166 E CB -1.062 28.649 29.700 0.018 0.000 1.407 166 E HN 0.702 nan 8.360 nan 0.000 0.434 167 E N -0.249 120.011 120.200 0.100 0.000 2.221 167 E HA 0.590 4.941 4.350 0.002 0.000 0.268 167 E C 0.651 177.168 176.600 -0.139 0.000 0.933 167 E CA -0.788 55.588 56.400 -0.039 0.000 0.809 167 E CB 1.447 31.171 29.700 0.039 0.000 1.190 167 E HN 0.045 nan 8.360 nan 0.000 0.406 168 L N 1.436 122.408 121.223 -0.419 0.000 2.334 168 L HA 0.573 4.914 4.340 0.002 0.000 0.273 168 L C -0.603 175.860 176.870 -0.677 0.000 1.013 168 L CA -0.754 53.904 54.840 -0.303 0.000 0.816 168 L CB 0.738 42.705 42.059 -0.153 0.000 1.278 168 L HN 0.365 nan 8.230 nan 0.000 0.431 169 F N -0.346 119.666 119.950 0.103 0.000 2.578 169 F HA 0.316 4.844 4.527 0.002 0.000 0.311 169 F C -0.307 175.532 175.800 0.066 0.000 1.094 169 F CA -0.890 57.162 58.000 0.086 0.000 0.923 169 F CB 1.827 40.896 39.000 0.114 0.000 1.230 169 F HN 0.315 nan 8.300 nan 0.000 0.450 170 D N 2.851 123.371 120.400 0.199 0.000 2.329 170 D HA 0.313 4.954 4.640 0.002 0.000 0.232 170 D C 0.083 176.449 176.300 0.110 0.000 1.088 170 D CA -0.034 54.034 54.000 0.113 0.000 0.835 170 D CB 1.296 42.131 40.800 0.059 0.000 1.078 170 D HN 0.593 nan 8.370 nan 0.000 0.495 171 L N 3.690 124.967 121.223 0.090 0.000 2.628 171 L HA 0.201 4.542 4.340 0.002 0.000 0.229 171 L C 1.215 178.101 176.870 0.027 0.000 1.137 171 L CA 0.106 54.983 54.840 0.061 0.000 0.909 171 L CB 0.301 42.409 42.059 0.082 0.000 1.137 171 L HN 0.398 nan 8.230 nan 0.000 0.470 172 L N -0.965 120.265 121.223 0.012 0.000 3.016 172 L HA 0.216 4.557 4.340 0.002 0.000 0.267 172 L C 0.443 177.311 176.870 -0.005 0.000 1.182 172 L CA -0.028 54.808 54.840 -0.006 0.000 0.997 172 L CB 0.287 42.326 42.059 -0.034 0.000 1.354 172 L HN 0.150 nan 8.230 nan 0.000 0.569 173 N N 1.768 120.472 118.700 0.006 0.000 2.558 173 N HA 0.171 4.912 4.740 0.002 0.000 0.233 173 N C -1.924 173.589 175.510 0.005 0.000 1.038 173 N CA -1.498 51.556 53.050 0.007 0.000 0.934 173 N CB 1.753 40.250 38.487 0.016 0.000 1.175 173 N HN -0.101 nan 8.380 nan 0.000 0.512 174 P HA -0.141 nan 4.420 nan 0.000 0.216 174 P C 1.313 178.612 177.300 -0.001 0.000 1.150 174 P CA 1.071 64.168 63.100 -0.004 0.000 0.843 174 P CB 0.243 31.941 31.700 -0.004 0.000 0.787 175 S N -2.146 113.556 115.700 0.003 0.000 2.595 175 S HA 0.016 4.487 4.470 0.002 0.000 0.235 175 S C 0.613 175.218 174.600 0.009 0.000 0.974 175 S CA 0.392 58.595 58.200 0.006 0.000 0.942 175 S CB -0.629 62.575 63.200 0.007 0.000 0.766 175 S HN -0.031 nan 8.310 nan 0.000 0.536 176 S N 0.293 116.001 115.700 0.013 0.000 2.556 176 S HA 0.435 4.906 4.470 0.002 0.000 0.271 176 S C -1.573 173.040 174.600 0.021 0.000 1.135 176 S CA -0.893 57.319 58.200 0.020 0.000 0.858 176 S CB 1.736 64.953 63.200 0.029 0.000 1.114 176 S HN 0.415 nan 8.310 nan 0.000 0.468 177 D N 1.158 121.572 120.400 0.024 0.000 2.304 177 D HA 0.207 4.848 4.640 0.002 0.000 0.247 177 D C 1.381 177.711 176.300 0.050 0.000 1.089 177 D CA -0.257 53.754 54.000 0.017 0.000 0.910 177 D CB 0.944 41.750 40.800 0.010 0.000 1.199 177 D HN 0.305 nan 8.370 nan 0.000 0.426 178 V N 0.242 120.169 119.914 0.022 0.000 3.284 178 V HA -0.149 3.972 4.120 0.002 0.000 0.273 178 V C 1.149 177.329 176.094 0.143 0.000 1.178 178 V CA 1.584 63.909 62.300 0.042 0.000 1.177 178 V CB -1.058 30.682 31.823 -0.138 0.000 0.793 178 V HN 0.489 nan 8.190 nan 0.000 0.536 179 S N -0.781 114.996 115.700 0.129 0.000 2.535 179 S HA 0.233 4.704 4.470 0.002 0.000 0.214 179 S C 0.511 175.229 174.600 0.196 0.000 0.980 179 S CA -0.281 58.016 58.200 0.161 0.000 0.907 179 S CB -0.232 63.005 63.200 0.063 0.000 0.790 179 S HN 0.793 nan 8.310 nan 0.000 0.510 180 E N 2.360 122.662 120.200 0.170 0.000 2.156 180 E HA 0.347 4.698 4.350 0.002 0.000 0.279 180 E C -0.397 176.220 176.600 0.028 0.000 0.965 180 E CA -0.608 55.845 56.400 0.088 0.000 0.789 180 E CB 1.025 30.757 29.700 0.054 0.000 1.098 180 E HN 0.318 nan 8.360 nan 0.000 0.397 181 R N 2.989 123.440 120.500 -0.081 0.000 2.457 181 R HA 0.469 4.810 4.340 0.002 0.000 0.284 181 R C 0.015 176.210 176.300 -0.176 0.000 1.024 181 R CA -0.643 55.277 56.100 -0.300 0.000 1.025 181 R CB 0.839 30.947 30.300 -0.319 0.000 1.063 181 R HN 0.379 nan 8.270 nan 0.000 0.493 182 L N 1.424 122.526 121.223 -0.202 0.000 2.387 182 L HA 0.382 4.723 4.340 0.002 0.000 0.266 182 L C 0.238 177.039 176.870 -0.115 0.000 1.059 182 L CA -0.915 53.866 54.840 -0.099 0.000 0.801 182 L CB 0.797 42.816 42.059 -0.066 0.000 1.223 182 L HN 0.373 nan 8.230 nan 0.000 0.456 183 Q N 2.289 122.048 119.800 -0.069 0.000 2.333 183 Q HA 0.594 4.935 4.340 0.002 0.000 0.267 183 Q C -0.873 174.958 176.000 -0.281 0.000 1.012 183 Q CA -0.528 55.154 55.803 -0.203 0.000 0.824 183 Q CB 2.611 31.265 28.738 -0.141 0.000 1.290 183 Q HN 0.541 nan 8.270 nan 0.000 0.449 184 M N 0.111 119.435 119.600 -0.460 0.000 2.578 184 M HA 0.741 5.222 4.480 0.002 0.000 0.321 184 M C -1.452 174.463 176.300 -0.641 0.000 1.182 184 M CA -0.606 54.500 55.300 -0.323 0.000 0.965 184 M CB 1.304 33.819 32.600 -0.141 0.000 1.694 184 M HN 0.390 nan 8.290 nan 0.000 0.461 185 F N -0.873 119.072 119.950 -0.008 0.000 2.603 185 F HA 0.476 5.004 4.527 0.002 0.000 0.317 185 F C -0.154 175.643 175.800 -0.005 0.000 1.066 185 F CA -0.877 57.120 58.000 -0.005 0.000 0.941 185 F CB 1.160 40.157 39.000 -0.006 0.000 1.291 185 F HN 0.573 nan 8.300 nan 0.000 0.472 186 D N 0.847 121.351 120.400 0.173 0.000 2.399 186 D HA -0.001 4.640 4.640 0.002 0.000 0.241 186 D C -0.690 175.669 176.300 0.098 0.000 1.133 186 D CA 0.367 54.425 54.000 0.097 0.000 0.890 186 D CB 0.908 41.751 40.800 0.071 0.000 1.201 186 D HN 0.412 nan 8.370 nan 0.000 0.432 187 D N 1.980 122.415 120.400 0.058 0.000 2.339 187 D HA 0.090 4.731 4.640 0.002 0.000 0.241 187 D C -1.494 174.821 176.300 0.024 0.000 1.183 187 D CA -1.973 52.052 54.000 0.041 0.000 0.859 187 D CB 1.480 42.297 40.800 0.027 0.000 1.067 187 D HN 0.021 nan 8.370 nan 0.000 0.484 188 P HA -0.139 nan 4.420 nan 0.000 0.219 188 P C 1.116 178.418 177.300 0.004 0.000 1.146 188 P CA 0.837 63.942 63.100 0.008 0.000 0.808 188 P CB 0.603 32.302 31.700 -0.002 0.000 0.779 189 R N -0.438 120.064 120.500 0.002 0.000 2.075 189 R HA -0.073 4.268 4.340 0.002 0.000 0.230 189 R C 1.459 177.759 176.300 0.000 0.000 1.140 189 R CA 1.091 57.191 56.100 -0.001 0.000 0.928 189 R CB -0.724 29.575 30.300 -0.001 0.000 0.834 189 R HN 0.261 nan 8.270 nan 0.000 0.429 190 N N -0.417 118.283 118.700 0.001 0.000 2.460 190 N HA 0.027 4.768 4.740 0.002 0.000 0.296 190 N C 0.924 176.432 175.510 -0.002 0.000 1.319 190 N CA 0.045 53.093 53.050 -0.003 0.000 0.945 190 N CB 0.443 38.925 38.487 -0.008 0.000 1.096 190 N HN 0.095 nan 8.380 nan 0.000 0.538 191 K N -0.368 120.027 120.400 -0.008 0.000 2.325 191 K HA 0.271 4.592 4.320 0.002 0.000 0.203 191 K C 0.297 176.888 176.600 -0.017 0.000 1.128 191 K CA 0.234 56.517 56.287 -0.007 0.000 0.931 191 K CB 0.396 32.892 32.500 -0.007 0.000 1.125 191 K HN 0.133 nan 8.250 nan 0.000 0.487 192 R N 1.622 122.100 120.500 -0.037 0.000 2.791 192 R HA 0.295 4.636 4.340 0.002 0.000 0.357 192 R C -0.317 175.944 176.300 -0.064 0.000 1.173 192 R CA -0.347 55.712 56.100 -0.069 0.000 1.060 192 R CB 1.519 31.746 30.300 -0.121 0.000 1.406 192 R HN 0.264 nan 8.270 nan 0.000 0.580 193 G N -0.106 108.676 108.800 -0.030 0.000 2.537 193 G HA2 0.574 4.535 3.960 0.002 0.000 0.323 193 G HA3 0.574 4.535 3.960 0.002 0.000 0.323 193 G C -1.020 173.881 174.900 0.002 0.000 1.207 193 G CA -0.333 44.756 45.100 -0.018 0.000 0.976 193 G HN 0.005 nan 8.290 nan 0.000 0.487 194 V N 0.429 120.349 119.914 0.010 0.000 2.841 194 V HA 0.484 4.605 4.120 0.002 0.000 0.310 194 V C -0.667 175.456 176.094 0.049 0.000 1.090 194 V CA -0.582 61.736 62.300 0.031 0.000 0.930 194 V CB 2.059 33.891 31.823 0.015 0.000 1.014 194 V HN 0.628 nan 8.190 nan 0.000 0.425 195 I N 4.869 125.496 120.570 0.094 0.000 2.389 195 I HA 0.480 4.651 4.170 0.002 0.000 0.288 195 I C -0.652 175.563 176.117 0.162 0.000 0.999 195 I CA -0.338 61.029 61.300 0.112 0.000 1.129 195 I CB 1.749 39.819 38.000 0.116 0.000 1.288 195 I HN 0.427 nan 8.210 nan 0.000 0.444 196 I N 6.822 127.454 120.570 0.102 0.000 2.313 196 I HA 0.171 4.342 4.170 0.002 0.000 0.286 196 I C 0.576 176.758 176.117 0.109 0.000 1.091 196 I CA -0.509 60.844 61.300 0.090 0.000 1.216 196 I CB 0.350 38.371 38.000 0.034 0.000 1.434 196 I HN 0.515 nan 8.210 nan 0.000 0.487 197 K N 5.290 125.812 120.400 0.203 0.000 2.466 197 K HA 0.067 4.388 4.320 0.002 0.000 0.278 197 K C 1.208 177.862 176.600 0.090 0.000 1.048 197 K CA 1.241 57.628 56.287 0.166 0.000 1.088 197 K CB 0.183 32.867 32.500 0.307 0.000 0.884 197 K HN 0.900 nan 8.250 nan 0.000 0.478 198 G N 3.091 111.922 108.800 0.051 0.000 2.241 198 G HA2 -0.276 3.685 3.960 0.002 0.000 0.244 198 G HA3 -0.276 3.685 3.960 0.002 0.000 0.244 198 G C -0.092 174.821 174.900 0.020 0.000 0.998 198 G CA 0.070 45.189 45.100 0.031 0.000 0.621 198 G HN 0.608 nan 8.290 nan 0.000 0.519 199 L N 2.396 123.631 121.223 0.020 0.000 2.559 199 L HA 0.418 4.759 4.340 0.002 0.000 0.274 199 L C 0.539 177.408 176.870 -0.002 0.000 1.205 199 L CA -0.188 54.657 54.840 0.008 0.000 0.907 199 L CB 0.319 42.380 42.059 0.004 0.000 1.153 199 L HN 0.254 nan 8.230 nan 0.000 0.490 200 E N 4.776 124.972 120.200 -0.008 0.000 2.366 200 E HA 0.183 4.534 4.350 0.002 0.000 0.266 200 E C -0.644 175.936 176.600 -0.033 0.000 1.051 200 E CA -0.021 56.370 56.400 -0.014 0.000 0.884 200 E CB 0.754 30.447 29.700 -0.012 0.000 1.006 200 E HN 0.537 nan 8.360 nan 0.000 0.417 201 E N 2.366 122.550 120.200 -0.026 0.000 2.331 201 E HA 0.286 4.637 4.350 0.002 0.000 0.243 201 E C -0.437 176.145 176.600 -0.030 0.000 0.925 201 E CA -0.286 56.092 56.400 -0.036 0.000 0.760 201 E CB 0.930 30.619 29.700 -0.017 0.000 1.254 201 E HN 0.340 nan 8.360 nan 0.000 0.419 202 I N 2.202 122.746 120.570 -0.044 0.000 2.416 202 I HA 0.093 4.264 4.170 0.002 0.000 0.288 202 I C 0.579 176.671 176.117 -0.040 0.000 1.051 202 I CA -0.038 61.244 61.300 -0.031 0.000 1.375 202 I CB 1.062 39.048 38.000 -0.024 0.000 1.407 202 I HN 0.220 nan 8.210 nan 0.000 0.516 203 T N 6.311 120.824 114.554 -0.068 0.000 2.794 203 T HA 0.251 4.602 4.350 0.002 0.000 0.296 203 T C 0.027 174.568 174.700 -0.265 0.000 0.949 203 T CA -0.375 61.623 62.100 -0.172 0.000 1.101 203 T CB 0.784 69.495 68.868 -0.262 0.000 0.905 203 T HN 0.245 nan 8.240 nan 0.000 0.516 204 V N 5.309 125.153 119.914 -0.118 0.000 2.318 204 V HA 0.198 4.319 4.120 0.002 0.000 0.271 204 V C 0.546 176.684 176.094 0.073 0.000 1.030 204 V CA -0.545 61.778 62.300 0.037 0.000 0.844 204 V CB 0.444 32.435 31.823 0.281 0.000 1.015 204 V HN 0.941 nan 8.190 nan 0.000 0.460 205 H N 2.928 122.103 119.070 0.174 0.000 2.535 205 H HA 0.122 4.679 4.556 0.002 0.000 0.273 205 H C 0.729 176.121 175.328 0.107 0.000 0.983 205 H CA 0.859 56.989 56.048 0.136 0.000 1.238 205 H CB 0.176 29.965 29.762 0.045 0.000 1.412 205 H HN 0.843 nan 8.280 nan 0.000 0.562 206 N N -1.476 117.195 118.700 -0.049 0.000 3.185 206 N HA 0.004 4.745 4.740 0.002 0.000 0.238 206 N C 0.128 175.069 175.510 -0.948 0.000 1.451 206 N CA -0.886 51.820 53.050 -0.573 0.000 0.888 206 N CB 1.033 39.414 38.487 -0.178 0.000 1.413 206 N HN 0.032 nan 8.380 nan 0.000 0.511 207 K N -1.111 118.631 120.400 -1.097 0.000 2.360 207 K HA -0.103 4.218 4.320 0.002 0.000 0.201 207 K C -0.348 176.262 176.600 0.016 0.000 1.046 207 K CA 1.405 57.425 56.287 -0.446 0.000 0.940 207 K CB -0.248 32.166 32.500 -0.145 0.000 0.748 207 K HN 0.487 nan 8.250 nan 0.000 0.465 208 D N 1.344 121.721 120.400 -0.039 0.000 2.349 208 D HA -0.033 4.608 4.640 0.002 0.000 0.224 208 D C 0.720 177.055 176.300 0.059 0.000 1.029 208 D CA 0.620 54.669 54.000 0.082 0.000 0.879 208 D CB 0.385 41.216 40.800 0.051 0.000 0.906 208 D HN 0.501 nan 8.370 nan 0.000 0.528 209 E N -0.227 119.982 120.200 0.014 0.000 2.498 209 E HA 0.033 4.384 4.350 0.002 0.000 0.203 209 E C 1.876 178.471 176.600 -0.009 0.000 1.013 209 E CA -0.108 56.309 56.400 0.028 0.000 0.927 209 E CB 1.030 30.774 29.700 0.072 0.000 1.012 209 E HN -0.010 nan 8.360 nan 0.000 0.482 210 V N 0.855 120.745 119.914 -0.039 0.000 2.216 210 V HA -0.296 3.825 4.120 0.002 0.000 0.243 210 V C 2.012 177.905 176.094 -0.336 0.000 1.044 210 V CA 1.921 64.134 62.300 -0.144 0.000 0.995 210 V CB -0.610 31.116 31.823 -0.162 0.000 0.633 210 V HN 0.319 nan 8.190 nan 0.000 0.446 211 Y N 0.704 120.517 120.300 -0.813 0.000 2.114 211 Y HA -0.351 4.200 4.550 0.002 0.000 0.282 211 Y C 2.814 178.500 175.900 -0.358 0.000 1.165 211 Y CA 2.398 60.008 58.100 -0.817 0.000 1.148 211 Y CB -0.460 37.354 38.460 -1.076 0.000 0.972 211 Y HN 0.338 nan 8.280 nan 0.000 0.504 212 Q N -0.089 119.598 119.800 -0.189 0.000 2.124 212 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 212 Q C 2.125 178.026 176.000 -0.165 0.000 0.977 212 Q CA 2.227 57.935 55.803 -0.158 0.000 0.850 212 Q CB -0.322 28.388 28.738 -0.046 0.000 0.901 212 Q HN 0.653 nan 8.270 nan 0.000 0.429 213 I N 0.254 120.748 120.570 -0.127 0.000 2.394 213 I HA -0.269 3.902 4.170 0.002 0.000 0.251 213 I C 1.969 178.035 176.117 -0.085 0.000 1.136 213 I CA 0.771 62.029 61.300 -0.071 0.000 1.425 213 I CB -0.155 37.837 38.000 -0.012 0.000 1.079 213 I HN 0.289 nan 8.210 nan 0.000 0.425 214 L N 0.203 121.323 121.223 -0.172 0.000 2.109 214 L HA -0.133 4.208 4.340 0.002 0.000 0.207 214 L C 2.432 179.167 176.870 -0.224 0.000 1.086 214 L CA 1.232 55.972 54.840 -0.167 0.000 0.760 214 L CB -0.643 41.260 42.059 -0.259 0.000 0.910 214 L HN 0.255 nan 8.230 nan 0.000 0.437 215 E N 0.514 120.498 120.200 -0.361 0.000 2.110 215 E HA -0.261 4.090 4.350 0.002 0.000 0.193 215 E C 2.069 178.573 176.600 -0.159 0.000 0.988 215 E CA 1.083 57.300 56.400 -0.306 0.000 0.804 215 E CB -0.033 29.454 29.700 -0.355 0.000 0.745 215 E HN 0.315 nan 8.360 nan 0.000 0.458 216 K N 0.413 120.739 120.400 -0.125 0.000 2.097 216 K HA -0.108 4.213 4.320 0.002 0.000 0.206 216 K C 2.108 178.679 176.600 -0.050 0.000 1.049 216 K CA 1.312 57.556 56.287 -0.072 0.000 0.933 216 K CB -0.315 32.153 32.500 -0.054 0.000 0.717 216 K HN 0.191 nan 8.250 nan 0.000 0.442 217 G N 0.017 108.796 108.800 -0.036 0.000 2.402 217 G HA2 -0.228 3.733 3.960 0.002 0.000 0.216 217 G HA3 -0.228 3.733 3.960 0.002 0.000 0.216 217 G C 1.555 176.445 174.900 -0.016 0.000 1.162 217 G CA 0.820 45.921 45.100 0.001 0.000 0.777 217 G HN 0.385 nan 8.290 nan 0.000 0.539 218 A N 1.414 124.209 122.820 -0.042 0.000 1.865 218 A HA 0.177 4.498 4.320 0.002 0.000 0.217 218 A C 2.853 180.405 177.584 -0.054 0.000 1.191 218 A CA 2.538 54.547 52.037 -0.047 0.000 0.623 218 A CB -1.054 17.901 19.000 -0.076 0.000 0.826 218 A HN 0.867 nan 8.150 nan 0.000 0.444 219 A N -0.159 122.623 122.820 -0.064 0.000 1.859 219 A HA -0.268 4.053 4.320 0.002 0.000 0.218 219 A C 2.131 179.672 177.584 -0.071 0.000 1.209 219 A CA 2.156 54.156 52.037 -0.062 0.000 0.639 219 A CB -0.712 18.253 19.000 -0.058 0.000 0.835 219 A HN 0.515 nan 8.150 nan 0.000 0.450 220 K N -1.162 119.197 120.400 -0.068 0.000 2.015 220 K HA -0.279 4.042 4.320 0.002 0.000 0.220 220 K C 2.320 178.838 176.600 -0.137 0.000 1.055 220 K CA 2.018 58.253 56.287 -0.086 0.000 0.951 220 K CB -0.384 32.081 32.500 -0.058 0.000 0.725 220 K HN 0.490 nan 8.250 nan 0.000 0.449 221 R N 0.533 120.963 120.500 -0.117 0.000 2.153 221 R HA -0.189 4.152 4.340 0.002 0.000 0.252 221 R C 2.173 178.344 176.300 -0.215 0.000 1.158 221 R CA 2.251 58.255 56.100 -0.160 0.000 0.975 221 R CB -0.367 29.915 30.300 -0.031 0.000 0.871 221 R HN 0.264 nan 8.270 nan 0.000 0.450 222 T N -0.417 114.055 114.554 -0.137 0.000 2.759 222 T HA -0.121 4.230 4.350 0.002 0.000 0.269 222 T C 1.626 176.226 174.700 -0.167 0.000 1.042 222 T CA 1.828 63.855 62.100 -0.123 0.000 1.140 222 T CB -0.246 68.574 68.868 -0.081 0.000 0.864 222 T HN 0.426 nan 8.240 nan 0.000 0.455 223 T N 1.977 116.421 114.554 -0.184 0.000 2.701 223 T HA 0.010 4.361 4.350 0.002 0.000 0.263 223 T C 2.445 176.963 174.700 -0.303 0.000 1.040 223 T CA 1.094 63.077 62.100 -0.195 0.000 1.147 223 T CB -0.671 68.098 68.868 -0.165 0.000 0.865 223 T HN 0.423 nan 8.240 nan 0.000 0.426 224 A N 1.924 124.472 122.820 -0.453 0.000 1.884 224 A HA -0.089 4.232 4.320 0.002 0.000 0.219 224 A C 2.678 179.818 177.584 -0.740 0.000 1.197 224 A CA 2.407 53.969 52.037 -0.791 0.000 0.637 224 A CB -1.387 16.825 19.000 -1.314 0.000 0.827 224 A HN 0.546 nan 8.150 nan 0.000 0.450 225 A N -1.601 120.878 122.820 -0.568 0.000 1.978 225 A HA -0.111 4.210 4.320 0.002 0.000 0.220 225 A C 2.261 179.731 177.584 -0.191 0.000 1.170 225 A CA 2.389 54.263 52.037 -0.272 0.000 0.636 225 A CB -1.221 17.703 19.000 -0.127 0.000 0.810 225 A HN 0.486 nan 8.150 nan 0.000 0.448 226 T N 0.026 114.462 114.554 -0.196 0.000 2.904 226 T HA 0.029 4.380 4.350 0.002 0.000 0.267 226 T C 1.618 176.233 174.700 -0.142 0.000 1.059 226 T CA 1.319 63.338 62.100 -0.136 0.000 1.137 226 T CB -0.228 68.570 68.868 -0.117 0.000 0.879 226 T HN 0.409 nan 8.240 nan 0.000 0.467 227 L N -0.654 120.446 121.223 -0.205 0.000 2.416 227 L HA 0.336 4.677 4.340 0.002 0.000 0.216 227 L C 0.645 177.393 176.870 -0.203 0.000 1.098 227 L CA 0.462 55.189 54.840 -0.189 0.000 0.840 227 L CB -0.076 41.854 42.059 -0.215 0.000 0.981 227 L HN 0.202 nan 8.230 nan 0.000 0.462 228 M N -0.129 119.303 119.600 -0.280 0.000 2.393 228 M HA 0.315 4.796 4.480 0.002 0.000 0.316 228 M C -0.877 175.348 176.300 -0.125 0.000 1.087 228 M CA -0.730 54.386 55.300 -0.306 0.000 0.937 228 M CB 1.956 34.084 32.600 -0.786 0.000 1.668 228 M HN -0.100 nan 8.290 nan 0.000 0.438 229 N N 2.032 120.748 118.700 0.026 0.000 2.447 229 N HA 0.210 4.951 4.740 0.002 0.000 0.263 229 N C 0.546 176.161 175.510 0.174 0.000 1.226 229 N CA 0.539 53.650 53.050 0.101 0.000 0.906 229 N CB 0.722 39.283 38.487 0.123 0.000 1.060 229 N HN 0.951 nan 8.380 nan 0.000 0.468 230 A N 1.545 124.431 122.820 0.110 0.000 2.748 230 A HA -0.302 4.019 4.320 0.002 0.000 0.297 230 A C 1.252 178.934 177.584 0.163 0.000 1.508 230 A CA 1.143 53.244 52.037 0.107 0.000 0.799 230 A CB -2.517 16.527 19.000 0.075 0.000 1.011 230 A HN 0.822 nan 8.150 nan 0.000 0.500 231 Y N 1.473 121.788 120.300 0.025 0.000 2.102 231 Y HA -0.306 4.245 4.550 0.002 0.000 0.280 231 Y C 2.638 178.557 175.900 0.031 0.000 1.178 231 Y CA 3.247 61.349 58.100 0.003 0.000 1.146 231 Y CB -0.344 37.983 38.460 -0.222 0.000 0.968 231 Y HN 0.957 nan 8.280 nan 0.000 0.504 232 S N -1.267 114.519 115.700 0.143 0.000 2.474 232 S HA -0.150 4.321 4.470 0.002 0.000 0.235 232 S C 1.888 176.456 174.600 -0.053 0.000 0.997 232 S CA 1.150 59.380 58.200 0.051 0.000 0.949 232 S CB -0.825 62.428 63.200 0.089 0.000 0.766 232 S HN 0.579 nan 8.310 nan 0.000 0.517 233 S N 0.865 116.533 115.700 -0.054 0.000 2.497 233 S HA 0.284 4.755 4.470 0.002 0.000 0.218 233 S C 1.689 176.199 174.600 -0.151 0.000 1.023 233 S CA -0.534 57.614 58.200 -0.088 0.000 0.913 233 S CB -0.195 62.971 63.200 -0.055 0.000 0.800 233 S HN 0.525 nan 8.310 nan 0.000 0.505 234 R N 1.857 122.266 120.500 -0.151 0.000 2.334 234 R HA 0.281 4.622 4.340 0.002 0.000 0.212 234 R C 0.211 176.286 176.300 -0.376 0.000 0.897 234 R CA 0.394 56.353 56.100 -0.234 0.000 1.056 234 R CB 0.584 30.784 30.300 -0.167 0.000 1.046 234 R HN 0.546 nan 8.270 nan 0.000 0.513 235 S N 0.182 115.646 115.700 -0.393 0.000 2.578 235 S HA 0.298 4.769 4.470 0.002 0.000 0.283 235 S C -0.362 174.005 174.600 -0.388 0.000 1.195 235 S CA -0.815 57.131 58.200 -0.424 0.000 1.050 235 S CB 1.317 64.039 63.200 -0.798 0.000 1.012 235 S HN 0.109 nan 8.310 nan 0.000 0.511 236 H N 1.139 120.186 119.070 -0.039 0.000 2.467 236 H HA 0.512 5.069 4.556 0.002 0.000 0.326 236 H C -0.413 174.950 175.328 0.058 0.000 1.094 236 H CA -0.281 55.782 56.048 0.024 0.000 1.253 236 H CB 1.657 31.454 29.762 0.058 0.000 1.439 236 H HN 0.686 nan 8.280 nan 0.000 0.479 237 S N 2.997 118.802 115.700 0.175 0.000 2.449 237 S HA 0.407 4.878 4.470 0.002 0.000 0.310 237 S C -0.612 174.086 174.600 0.163 0.000 1.096 237 S CA -0.696 57.601 58.200 0.161 0.000 1.095 237 S CB 0.279 63.560 63.200 0.134 0.000 1.007 237 S HN 0.347 nan 8.310 nan 0.000 0.474 238 V N 6.400 126.405 119.914 0.151 0.000 2.325 238 V HA 0.440 4.561 4.120 0.002 0.000 0.280 238 V C -0.830 175.338 176.094 0.124 0.000 1.016 238 V CA -0.699 61.672 62.300 0.117 0.000 0.818 238 V CB 0.526 32.394 31.823 0.075 0.000 1.019 238 V HN 0.871 nan 8.190 nan 0.000 0.434 239 F N 3.931 123.887 119.950 0.010 0.000 2.334 239 F HA 0.612 5.140 4.527 0.002 0.000 0.367 239 F C 0.598 176.393 175.800 -0.009 0.000 1.115 239 F CA 0.055 58.059 58.000 0.007 0.000 1.116 239 F CB 1.111 40.116 39.000 0.008 0.000 1.230 239 F HN 0.425 nan 8.300 nan 0.000 0.484 240 S N 4.703 120.307 115.700 -0.160 0.000 2.525 240 S HA 0.649 5.120 4.470 0.002 0.000 0.290 240 S C -0.934 173.607 174.600 -0.099 0.000 1.152 240 S CA -0.723 57.437 58.200 -0.066 0.000 1.072 240 S CB 1.838 64.984 63.200 -0.089 0.000 1.027 240 S HN 0.574 nan 8.310 nan 0.000 0.500 241 V N 3.529 123.463 119.914 0.032 0.000 2.482 241 V HA 0.631 4.752 4.120 0.002 0.000 0.295 241 V C -0.874 175.212 176.094 -0.013 0.000 1.026 241 V CA -0.101 62.228 62.300 0.048 0.000 0.856 241 V CB 1.570 33.494 31.823 0.169 0.000 1.001 241 V HN 0.860 nan 8.190 nan 0.000 0.424 242 T N 8.577 123.101 114.554 -0.050 0.000 2.779 242 T HA 0.625 4.976 4.350 0.002 0.000 0.280 242 T C -0.311 174.306 174.700 -0.139 0.000 0.987 242 T CA -0.155 61.875 62.100 -0.117 0.000 0.966 242 T CB 0.984 69.765 68.868 -0.144 0.000 0.933 242 T HN 0.596 nan 8.240 nan 0.000 0.442 243 I N 3.726 124.189 120.570 -0.178 0.000 2.389 243 I HA 0.316 4.487 4.170 0.002 0.000 0.288 243 I C -0.128 175.882 176.117 -0.178 0.000 0.999 243 I CA -0.910 60.321 61.300 -0.115 0.000 1.129 243 I CB 1.162 39.104 38.000 -0.097 0.000 1.288 243 I HN 0.497 nan 8.210 nan 0.000 0.444 244 H N 7.452 126.558 119.070 0.060 0.000 2.519 244 H HA 0.540 5.097 4.556 0.002 0.000 0.316 244 H C -0.628 174.751 175.328 0.084 0.000 1.065 244 H CA -0.315 55.762 56.048 0.047 0.000 1.264 244 H CB 1.784 31.565 29.762 0.031 0.000 1.413 244 H HN 0.440 nan 8.280 nan 0.000 0.465 245 M N 2.485 122.183 119.600 0.162 0.000 2.456 245 M HA 0.357 4.838 4.480 0.002 0.000 0.324 245 M C -0.092 176.268 176.300 0.099 0.000 1.124 245 M CA -0.526 54.856 55.300 0.136 0.000 0.959 245 M CB 2.654 35.301 32.600 0.078 0.000 1.692 245 M HN 0.195 nan 8.290 nan 0.000 0.444 246 K N 2.475 122.931 120.400 0.094 0.000 2.471 246 K HA 0.528 4.849 4.320 0.002 0.000 0.252 246 K C -1.531 175.102 176.600 0.055 0.000 0.938 246 K CA -0.321 56.002 56.287 0.060 0.000 0.796 246 K CB 2.093 34.621 32.500 0.047 0.000 1.161 246 K HN 0.737 nan 8.250 nan 0.000 0.425 247 E N 0.821 121.045 120.200 0.039 0.000 2.312 247 E HA 0.396 4.747 4.350 0.002 0.000 0.267 247 E C -1.223 175.391 176.600 0.024 0.000 0.894 247 E CA -0.842 55.578 56.400 0.034 0.000 0.773 247 E CB 2.337 32.053 29.700 0.027 0.000 1.241 247 E HN 0.307 nan 8.360 nan 0.000 0.432 248 T N 1.301 115.869 114.554 0.023 0.000 2.812 248 T HA 0.349 4.700 4.350 0.002 0.000 0.282 248 T C 0.015 174.724 174.700 0.015 0.000 0.990 248 T CA -0.888 61.222 62.100 0.017 0.000 0.960 248 T CB 1.249 70.127 68.868 0.017 0.000 0.948 248 T HN 0.619 nan 8.240 nan 0.000 0.438 249 T N 0.098 114.659 114.554 0.012 0.000 2.771 249 T HA 0.400 4.751 4.350 0.002 0.000 0.290 249 T C 1.261 175.967 174.700 0.010 0.000 1.005 249 T CA -0.790 61.316 62.100 0.010 0.000 0.944 249 T CB 0.381 69.254 68.868 0.008 0.000 1.147 249 T HN 0.549 nan 8.240 nan 0.000 0.534 250 I N -0.050 120.525 120.570 0.009 0.000 3.550 250 I HA 0.046 4.217 4.170 0.002 0.000 0.295 250 I C 0.165 176.286 176.117 0.007 0.000 1.291 250 I CA 0.614 61.919 61.300 0.008 0.000 1.298 250 I CB -0.174 37.831 38.000 0.008 0.000 1.026 250 I HN 0.508 nan 8.210 nan 0.000 0.491 251 D N 0.420 120.824 120.400 0.006 0.000 2.535 251 D HA 0.232 4.873 4.640 0.002 0.000 0.229 251 D C 1.397 177.700 176.300 0.005 0.000 1.238 251 D CA 0.693 54.696 54.000 0.005 0.000 0.824 251 D CB 0.880 41.682 40.800 0.004 0.000 1.045 251 D HN 0.378 nan 8.370 nan 0.000 0.500 252 G N 2.117 110.920 108.800 0.006 0.000 2.189 252 G HA2 -0.325 3.636 3.960 0.002 0.000 0.267 252 G HA3 -0.325 3.636 3.960 0.002 0.000 0.267 252 G C 0.333 175.237 174.900 0.005 0.000 0.975 252 G CA 0.569 45.672 45.100 0.006 0.000 0.644 252 G HN 0.444 nan 8.290 nan 0.000 0.537 253 E N 1.023 121.226 120.200 0.005 0.000 2.313 253 E HA 0.447 4.798 4.350 0.002 0.000 0.276 253 E C 0.147 176.751 176.600 0.006 0.000 1.031 253 E CA -0.479 55.923 56.400 0.004 0.000 0.857 253 E CB 0.376 30.078 29.700 0.003 0.000 1.040 253 E HN 0.522 nan 8.360 nan 0.000 0.408 254 E N 3.843 124.046 120.200 0.006 0.000 2.283 254 E HA 0.286 4.637 4.350 0.002 0.000 0.278 254 E C -0.639 175.966 176.600 0.008 0.000 1.027 254 E CA -0.395 56.011 56.400 0.008 0.000 0.843 254 E CB 1.263 30.968 29.700 0.008 0.000 1.062 254 E HN 0.430 nan 8.360 nan 0.000 0.401 255 L N 3.450 124.679 121.223 0.011 0.000 2.319 255 L HA 0.389 4.730 4.340 0.002 0.000 0.281 255 L C -0.362 176.517 176.870 0.014 0.000 1.005 255 L CA -1.096 53.749 54.840 0.008 0.000 0.828 255 L CB 1.211 43.273 42.059 0.006 0.000 1.227 255 L HN 0.360 nan 8.230 nan 0.000 0.415 256 V N 1.567 121.488 119.914 0.012 0.000 2.630 256 V HA 0.798 4.919 4.120 0.002 0.000 0.305 256 V C -0.554 175.549 176.094 0.014 0.000 1.046 256 V CA -0.604 61.711 62.300 0.024 0.000 0.934 256 V CB 1.714 33.554 31.823 0.028 0.000 1.003 256 V HN 0.875 nan 8.190 nan 0.000 0.451 257 K N 3.793 124.208 120.400 0.026 0.000 2.557 257 K HA 0.720 5.041 4.320 0.002 0.000 0.261 257 K C -1.753 174.851 176.600 0.007 0.000 0.932 257 K CA -0.849 55.436 56.287 -0.003 0.000 0.829 257 K CB 2.372 34.853 32.500 -0.032 0.000 1.358 257 K HN 0.647 nan 8.250 nan 0.000 0.430 258 I N 1.576 122.129 120.570 -0.028 0.000 2.389 258 I HA 0.436 4.607 4.170 0.002 0.000 0.288 258 I C -0.093 175.960 176.117 -0.107 0.000 0.999 258 I CA -0.830 60.418 61.300 -0.087 0.000 1.129 258 I CB 2.113 40.072 38.000 -0.069 0.000 1.288 258 I HN 0.857 nan 8.210 nan 0.000 0.444 259 G N 4.975 113.701 108.800 -0.123 0.000 2.415 259 G HA2 0.596 4.557 3.960 0.002 0.000 0.327 259 G HA3 0.596 4.557 3.960 0.002 0.000 0.327 259 G C -1.215 173.629 174.900 -0.093 0.000 1.182 259 G CA -0.523 44.530 45.100 -0.079 0.000 0.924 259 G HN 0.546 nan 8.290 nan 0.000 0.470 260 K N 1.379 121.746 120.400 -0.055 0.000 2.371 260 K HA 0.654 4.975 4.320 0.002 0.000 0.251 260 K C -1.745 174.841 176.600 -0.022 0.000 0.934 260 K CA -0.846 55.411 56.287 -0.051 0.000 0.798 260 K CB 2.174 34.641 32.500 -0.054 0.000 1.204 260 K HN 0.344 nan 8.250 nan 0.000 0.427 261 L N 3.316 124.531 121.223 -0.012 0.000 2.381 261 L HA 0.477 4.818 4.340 0.002 0.000 0.274 261 L C -1.740 175.135 176.870 0.008 0.000 0.988 261 L CA -0.174 54.665 54.840 -0.001 0.000 0.824 261 L CB 1.743 43.813 42.059 0.018 0.000 1.263 261 L HN 0.643 nan 8.230 nan 0.000 0.410 262 N N 5.372 124.053 118.700 -0.031 0.000 2.408 262 N HA 0.602 5.343 4.740 0.002 0.000 0.280 262 N C -1.312 174.155 175.510 -0.071 0.000 1.002 262 N CA -0.373 52.649 53.050 -0.046 0.000 0.907 262 N CB 1.576 39.998 38.487 -0.109 0.000 1.161 262 N HN 0.504 nan 8.380 nan 0.000 0.488 263 L N 2.796 124.029 121.223 0.017 0.000 2.335 263 L HA 0.427 4.768 4.340 0.002 0.000 0.268 263 L C -0.862 176.015 176.870 0.011 0.000 1.037 263 L CA -0.881 53.959 54.840 0.001 0.000 0.895 263 L CB 0.730 42.819 42.059 0.049 0.000 1.266 263 L HN 0.256 nan 8.230 nan 0.000 0.439 264 V N 1.097 120.958 119.914 -0.089 0.000 2.432 264 V HA 0.176 4.297 4.120 0.002 0.000 0.275 264 V C 0.060 176.219 176.094 0.108 0.000 1.043 264 V CA -0.390 61.910 62.300 -0.001 0.000 0.925 264 V CB 1.657 33.423 31.823 -0.096 0.000 0.985 264 V HN 0.533 nan 8.190 nan 0.000 0.466 265 D N 5.432 125.912 120.400 0.134 0.000 2.505 265 D HA 0.309 4.950 4.640 0.002 0.000 0.242 265 D C 0.170 176.559 176.300 0.149 0.000 1.136 265 D CA -0.293 53.780 54.000 0.122 0.000 0.954 265 D CB 0.424 41.272 40.800 0.080 0.000 1.002 265 D HN 0.410 nan 8.370 nan 0.000 0.512 266 L N 1.230 122.584 121.223 0.218 0.000 2.492 266 L HA 0.160 4.501 4.340 0.002 0.000 0.280 266 L C 1.258 178.144 176.870 0.027 0.000 1.240 266 L CA -0.380 54.624 54.840 0.274 0.000 0.831 266 L CB 0.218 42.446 42.059 0.282 0.000 1.100 266 L HN 0.281 nan 8.230 nan 0.000 0.505 267 A N 1.210 123.942 122.820 -0.147 0.000 2.386 267 A HA 0.462 4.783 4.320 0.002 0.000 0.248 267 A C 0.623 178.074 177.584 -0.222 0.000 1.082 267 A CA 0.036 51.882 52.037 -0.317 0.000 0.789 267 A CB 0.146 18.794 19.000 -0.588 0.000 1.025 267 A HN 0.820 nan 8.150 nan 0.000 0.490 268 G N 0.503 109.177 108.800 -0.210 0.000 2.265 268 G HA2 0.294 4.255 3.960 0.002 0.000 0.240 268 G HA3 0.294 4.255 3.960 0.002 0.000 0.240 268 G C 0.995 175.742 174.900 -0.255 0.000 1.270 268 G CA 0.386 45.352 45.100 -0.224 0.000 0.901 268 G HN 1.442 nan 8.290 nan 0.000 0.507 269 S N 0.993 116.466 115.700 -0.378 0.000 2.607 269 S HA -0.067 4.404 4.470 0.002 0.000 0.224 269 S C 1.674 176.157 174.600 -0.194 0.000 0.969 269 S CA 0.828 58.802 58.200 -0.377 0.000 0.927 269 S CB 0.093 62.848 63.200 -0.741 0.000 0.772 269 S HN 0.800 nan 8.310 nan 0.000 0.533 270 E N 1.945 122.056 120.200 -0.149 0.000 2.418 270 E HA -0.032 4.319 4.350 0.002 0.000 0.197 270 E C 0.580 177.142 176.600 -0.064 0.000 1.026 270 E CA 0.369 56.717 56.400 -0.086 0.000 0.862 270 E CB -0.322 29.334 29.700 -0.073 0.000 0.799 270 E HN 0.733 nan 8.360 nan 0.000 0.518 289 N N 2.456 121.139 118.700 -0.027 0.000 2.589 289 N HA 0.119 4.860 4.740 0.002 0.000 0.232 289 N C 0.841 176.369 175.510 0.030 0.000 1.015 289 N CA 0.172 53.216 53.050 -0.010 0.000 0.931 289 N CB 1.493 39.980 38.487 -0.000 0.000 1.150 289 N HN 0.128 nan 8.380 nan 0.000 0.512 290 Q N 1.939 121.750 119.800 0.019 0.000 2.181 290 Q HA -0.041 4.300 4.340 0.002 0.000 0.205 290 Q C 1.089 177.104 176.000 0.026 0.000 0.980 290 Q CA 1.758 57.574 55.803 0.020 0.000 0.862 290 Q CB 0.068 28.812 28.738 0.011 0.000 0.905 290 Q HN 0.497 nan 8.270 nan 0.000 0.429 291 S N -0.451 115.275 115.700 0.043 0.000 2.395 291 S HA 0.043 4.514 4.470 0.002 0.000 0.225 291 S C 1.636 176.220 174.600 -0.026 0.000 1.027 291 S CA 0.570 58.752 58.200 -0.029 0.000 0.965 291 S CB -0.193 62.919 63.200 -0.147 0.000 0.812 291 S HN 0.403 nan 8.310 nan 0.000 0.482 292 L N 1.235 122.524 121.223 0.111 0.000 2.056 292 L HA -0.057 4.284 4.340 0.002 0.000 0.207 292 L C 2.039 178.961 176.870 0.086 0.000 1.078 292 L CA 1.218 56.136 54.840 0.130 0.000 0.749 292 L CB -0.394 41.754 42.059 0.149 0.000 0.901 292 L HN 0.343 nan 8.230 nan 0.000 0.433 293 L N -0.959 120.301 121.223 0.063 0.000 2.017 293 L HA -0.226 4.115 4.340 0.002 0.000 0.208 293 L C 2.477 179.370 176.870 0.039 0.000 1.073 293 L CA 1.709 56.581 54.840 0.052 0.000 0.745 293 L CB -0.879 41.200 42.059 0.034 0.000 0.894 293 L HN 0.246 nan 8.230 nan 0.000 0.432 294 T N 0.197 114.763 114.554 0.019 0.000 2.867 294 T HA -0.156 4.195 4.350 0.002 0.000 0.268 294 T C 1.937 176.630 174.700 -0.012 0.000 1.057 294 T CA 0.807 62.905 62.100 -0.003 0.000 1.136 294 T CB -0.136 68.728 68.868 -0.008 0.000 0.874 294 T HN 0.197 nan 8.240 nan 0.000 0.466 295 L N 0.988 122.215 121.223 0.007 0.000 2.017 295 L HA -0.071 4.270 4.340 0.002 0.000 0.208 295 L C 2.702 179.587 176.870 0.026 0.000 1.073 295 L CA 2.005 56.849 54.840 0.006 0.000 0.745 295 L CB -1.155 40.917 42.059 0.022 0.000 0.894 295 L HN 0.394 nan 8.230 nan 0.000 0.432 296 G N -0.492 108.376 108.800 0.113 0.000 2.422 296 G HA2 -0.260 3.701 3.960 0.002 0.000 0.218 296 G HA3 -0.260 3.701 3.960 0.002 0.000 0.218 296 G C 1.634 176.519 174.900 -0.025 0.000 1.146 296 G CA 0.449 45.621 45.100 0.121 0.000 0.769 296 G HN 0.371 nan 8.290 nan 0.000 0.547 297 R N -0.458 120.026 120.500 -0.027 0.000 2.193 297 R HA 0.140 4.481 4.340 0.002 0.000 0.213 297 R C 2.462 178.685 176.300 -0.129 0.000 1.055 297 R CA 0.381 56.442 56.100 -0.064 0.000 0.995 297 R CB -0.119 30.155 30.300 -0.043 0.000 0.893 297 R HN 0.290 nan 8.270 nan 0.000 0.459 298 V N 0.988 120.811 119.914 -0.151 0.000 2.346 298 V HA -0.155 3.966 4.120 0.002 0.000 0.244 298 V C 2.111 178.080 176.094 -0.208 0.000 1.037 298 V CA 1.458 63.613 62.300 -0.242 0.000 1.029 298 V CB -0.202 31.485 31.823 -0.227 0.000 0.663 298 V HN 0.233 nan 8.190 nan 0.000 0.454 299 I N -0.054 120.408 120.570 -0.180 0.000 2.335 299 I HA -0.251 3.920 4.170 0.002 0.000 0.251 299 I C 2.487 178.481 176.117 -0.205 0.000 1.129 299 I CA 1.675 62.847 61.300 -0.213 0.000 1.402 299 I CB -0.460 37.346 38.000 -0.322 0.000 1.069 299 I HN 0.333 nan 8.210 nan 0.000 0.424 300 T N 0.537 114.981 114.554 -0.183 0.000 2.701 300 T HA -0.127 4.224 4.350 0.002 0.000 0.263 300 T C 2.041 176.667 174.700 -0.122 0.000 1.040 300 T CA 1.508 63.522 62.100 -0.145 0.000 1.147 300 T CB -0.270 68.534 68.868 -0.107 0.000 0.865 300 T HN 0.473 nan 8.240 nan 0.000 0.426 301 A N 0.789 123.530 122.820 -0.131 0.000 2.024 301 A HA 0.018 4.339 4.320 0.002 0.000 0.220 301 A C 2.229 179.740 177.584 -0.121 0.000 1.164 301 A CA 1.168 53.130 52.037 -0.125 0.000 0.643 301 A CB -0.710 18.187 19.000 -0.171 0.000 0.806 301 A HN 0.495 nan 8.150 nan 0.000 0.451 302 L N -1.201 119.943 121.223 -0.132 0.000 2.127 302 L HA -0.066 4.275 4.340 0.002 0.000 0.203 302 L C 2.463 179.285 176.870 -0.080 0.000 1.080 302 L CA 0.607 55.390 54.840 -0.095 0.000 0.768 302 L CB -0.503 41.506 42.059 -0.083 0.000 0.924 302 L HN 0.208 nan 8.230 nan 0.000 0.444 303 V N 0.030 119.885 119.914 -0.098 0.000 2.295 303 V HA -0.262 3.859 4.120 0.002 0.000 0.246 303 V C 1.990 178.042 176.094 -0.070 0.000 1.049 303 V CA 1.733 63.979 62.300 -0.090 0.000 1.024 303 V CB -0.420 31.334 31.823 -0.115 0.000 0.648 303 V HN 0.429 nan 8.190 nan 0.000 0.447 304 E N -0.672 119.487 120.200 -0.068 0.000 2.511 304 E HA 0.047 4.398 4.350 0.002 0.000 0.196 304 E C 0.639 177.215 176.600 -0.040 0.000 1.066 304 E CA -0.184 56.186 56.400 -0.051 0.000 0.871 304 E CB 0.005 29.676 29.700 -0.048 0.000 0.863 304 E HN 0.417 nan 8.360 nan 0.000 0.520 305 R N 0.311 120.786 120.500 -0.043 0.000 3.758 305 R HA -0.151 4.190 4.340 0.002 0.000 0.299 305 R C -0.060 176.227 176.300 -0.023 0.000 1.182 305 R CA 0.922 57.003 56.100 -0.031 0.000 0.809 305 R CB -2.719 27.568 30.300 -0.023 0.000 1.249 305 R HN 0.235 nan 8.270 nan 0.000 0.497 306 T N -2.627 111.910 114.554 -0.028 0.000 2.919 306 T HA 0.275 4.626 4.350 0.002 0.000 0.302 306 T C -1.100 173.599 174.700 -0.002 0.000 1.031 306 T CA -1.523 60.570 62.100 -0.011 0.000 1.127 306 T CB 1.368 70.230 68.868 -0.010 0.000 0.952 306 T HN -0.166 nan 8.240 nan 0.000 0.540 307 P HA -0.099 nan 4.420 nan 0.000 0.216 307 P C 0.236 177.577 177.300 0.067 0.000 1.150 307 P CA 1.244 64.368 63.100 0.040 0.000 0.843 307 P CB -0.103 31.624 31.700 0.045 0.000 0.787 308 H N -0.566 118.483 119.070 -0.034 0.000 2.517 308 H HA 0.413 4.970 4.556 0.002 0.000 0.317 308 H C -1.090 174.177 175.328 -0.101 0.000 1.080 308 H CA -0.718 55.302 56.048 -0.046 0.000 1.301 308 H CB 0.505 30.245 29.762 -0.037 0.000 1.425 308 H HN -0.329 nan 8.280 nan 0.000 0.471 309 V N 8.680 128.195 119.914 -0.665 0.000 2.407 309 V HA 0.238 4.359 4.120 0.002 0.000 0.291 309 V C -1.779 173.741 176.094 -0.956 0.000 1.018 309 V CA -1.536 60.311 62.300 -0.755 0.000 0.842 309 V CB 1.725 33.063 31.823 -0.807 0.000 0.996 309 V HN 0.890 nan 8.190 nan 0.000 0.426 310 P HA -0.053 nan 4.420 nan 0.000 0.299 310 P C 0.679 177.852 177.300 -0.212 0.000 1.515 310 P CA 0.231 63.095 63.100 -0.393 0.000 0.770 310 P CB -0.118 31.485 31.700 -0.162 0.000 1.614 311 Y N 1.407 121.631 120.300 -0.126 0.000 2.096 311 Y HA -0.240 4.311 4.550 0.002 0.000 0.278 311 Y C 2.534 178.414 175.900 -0.033 0.000 1.192 311 Y CA 1.688 59.750 58.100 -0.064 0.000 1.143 311 Y CB -1.296 37.134 38.460 -0.051 0.000 0.963 311 Y HN 0.082 nan 8.280 nan 0.000 0.505 312 R N 0.190 120.777 120.500 0.144 0.000 2.241 312 R HA -0.137 4.204 4.340 0.002 0.000 0.224 312 R C 1.446 177.780 176.300 0.056 0.000 1.101 312 R CA 1.095 57.250 56.100 0.092 0.000 0.995 312 R CB -0.343 30.012 30.300 0.092 0.000 0.870 312 R HN 0.476 nan 8.270 nan 0.000 0.463 313 E N 0.786 121.012 120.200 0.044 0.000 2.485 313 E HA -0.025 4.326 4.350 0.002 0.000 0.194 313 E C -0.322 176.289 176.600 0.018 0.000 1.098 313 E CA 0.154 56.571 56.400 0.029 0.000 0.878 313 E CB 0.279 29.994 29.700 0.024 0.000 0.939 313 E HN 0.200 nan 8.360 nan 0.000 0.503 314 S N -1.509 114.203 115.700 0.020 0.000 2.580 314 S HA 0.162 4.633 4.470 0.002 0.000 0.281 314 S C 0.302 174.907 174.600 0.008 0.000 1.129 314 S CA -1.024 57.181 58.200 0.009 0.000 0.862 314 S CB 1.240 64.440 63.200 -0.001 0.000 1.090 314 S HN -0.195 nan 8.310 nan 0.000 0.451 315 K N 1.156 121.555 120.400 -0.001 0.000 2.009 315 K HA -0.071 4.250 4.320 0.002 0.000 0.210 315 K C 1.938 178.539 176.600 0.002 0.000 1.049 315 K CA 1.660 57.945 56.287 -0.003 0.000 0.929 315 K CB -1.166 31.332 32.500 -0.002 0.000 0.714 315 K HN 0.601 nan 8.250 nan 0.000 0.440 316 L N 1.877 123.087 121.223 -0.021 0.000 1.990 316 L HA -0.233 4.108 4.340 0.002 0.000 0.213 316 L C 2.335 179.221 176.870 0.028 0.000 1.072 316 L CA 2.715 57.536 54.840 -0.033 0.000 0.755 316 L CB -1.327 40.623 42.059 -0.182 0.000 0.889 316 L HN 0.488 nan 8.230 nan 0.000 0.432 317 T N -3.182 111.395 114.554 0.039 0.000 2.867 317 T HA -0.155 4.196 4.350 0.002 0.000 0.268 317 T C 2.006 176.777 174.700 0.118 0.000 1.057 317 T CA 1.155 63.323 62.100 0.113 0.000 1.136 317 T CB -0.447 68.497 68.868 0.127 0.000 0.874 317 T HN 0.378 nan 8.240 nan 0.000 0.466 318 R N 0.774 121.316 120.500 0.070 0.000 2.061 318 R HA 0.142 4.483 4.340 0.002 0.000 0.230 318 R C 2.611 178.913 176.300 0.003 0.000 1.140 318 R CA 1.621 57.742 56.100 0.035 0.000 0.940 318 R CB -0.643 29.671 30.300 0.023 0.000 0.839 318 R HN 0.378 nan 8.270 nan 0.000 0.429 319 I N 1.077 121.655 120.570 0.013 0.000 2.194 319 I HA -0.283 3.888 4.170 0.002 0.000 0.246 319 I C 1.589 177.714 176.117 0.012 0.000 1.093 319 I CA 1.425 62.730 61.300 0.010 0.000 1.355 319 I CB -0.152 37.859 38.000 0.019 0.000 1.046 319 I HN 0.160 nan 8.210 nan 0.000 0.413 320 L N 0.515 121.765 121.223 0.045 0.000 2.848 320 L HA 0.099 4.440 4.340 0.002 0.000 0.240 320 L C 1.934 178.837 176.870 0.055 0.000 1.232 320 L CA -0.073 54.813 54.840 0.076 0.000 1.031 320 L CB -0.144 42.025 42.059 0.183 0.000 1.338 320 L HN 0.279 nan 8.230 nan 0.000 0.509 321 Q N 0.923 120.686 119.800 -0.062 0.000 2.045 321 Q HA -0.292 4.049 4.340 0.002 0.000 0.206 321 Q C 1.541 177.383 176.000 -0.265 0.000 0.991 321 Q CA 2.303 57.923 55.803 -0.305 0.000 0.851 321 Q CB 0.095 28.534 28.738 -0.499 0.000 0.911 321 Q HN 0.426 nan 8.270 nan 0.000 0.418 322 D N -0.830 119.477 120.400 -0.155 0.000 2.403 322 D HA -0.051 4.590 4.640 0.002 0.000 0.227 322 D C 0.955 177.252 176.300 -0.005 0.000 0.995 322 D CA 0.755 54.704 54.000 -0.086 0.000 0.928 322 D CB 0.013 40.778 40.800 -0.058 0.000 0.887 322 D HN 0.182 nan 8.370 nan 0.000 0.529 323 S N -1.088 114.639 115.700 0.046 0.000 2.517 323 S HA 0.207 4.678 4.470 0.002 0.000 0.214 323 S C 0.617 175.327 174.600 0.183 0.000 0.991 323 S CA -0.173 58.107 58.200 0.133 0.000 0.906 323 S CB 0.607 63.928 63.200 0.201 0.000 0.789 323 S HN 0.214 nan 8.310 nan 0.000 0.513 324 L N 1.318 122.636 121.223 0.158 0.000 2.366 324 L HA 0.540 4.881 4.340 0.002 0.000 0.266 324 L C 0.883 177.868 176.870 0.192 0.000 1.010 324 L CA -0.543 54.404 54.840 0.178 0.000 0.879 324 L CB 1.014 43.212 42.059 0.231 0.000 1.228 324 L HN 0.271 nan 8.230 nan 0.000 0.439 325 G N 1.701 110.569 108.800 0.113 0.000 2.143 325 G HA2 -0.210 3.751 3.960 0.002 0.000 0.248 325 G HA3 -0.210 3.751 3.960 0.002 0.000 0.248 325 G C 0.380 175.326 174.900 0.077 0.000 0.991 325 G CA 0.146 45.305 45.100 0.099 0.000 0.689 325 G HN 0.833 nan 8.290 nan 0.000 0.522 326 G N -1.124 107.706 108.800 0.050 0.000 3.099 326 G HA2 0.588 4.549 3.960 0.002 0.000 0.151 326 G HA3 0.588 4.549 3.960 0.002 0.000 0.151 326 G C 0.824 175.738 174.900 0.023 0.000 1.265 326 G CA 0.041 45.149 45.100 0.014 0.000 0.981 326 G HN 0.261 nan 8.290 nan 0.000 0.601 327 R N -0.661 119.849 120.500 0.018 0.000 2.290 327 R HA 0.180 4.521 4.340 0.002 0.000 0.197 327 R C 0.350 176.683 176.300 0.054 0.000 0.913 327 R CA 0.101 56.223 56.100 0.037 0.000 1.040 327 R CB 0.256 30.575 30.300 0.032 0.000 0.992 327 R HN 0.318 nan 8.270 nan 0.000 0.500 328 T N 1.398 115.978 114.554 0.042 0.000 2.899 328 T HA 0.104 4.455 4.350 0.002 0.000 0.295 328 T C 0.154 174.879 174.700 0.043 0.000 1.033 328 T CA -0.244 61.884 62.100 0.047 0.000 1.084 328 T CB 1.419 70.306 68.868 0.032 0.000 0.979 328 T HN 0.063 nan 8.240 nan 0.000 0.532 329 R N 1.685 122.201 120.500 0.027 0.000 2.297 329 R HA 0.371 4.712 4.340 0.002 0.000 0.308 329 R C -0.958 175.356 176.300 0.023 0.000 1.029 329 R CA -0.250 55.852 56.100 0.004 0.000 0.929 329 R CB 0.488 30.757 30.300 -0.052 0.000 1.046 329 R HN 0.632 nan 8.270 nan 0.000 0.461 330 T N 1.925 116.510 114.554 0.052 0.000 2.885 330 T HA 0.431 4.782 4.350 0.002 0.000 0.285 330 T C -0.880 173.883 174.700 0.105 0.000 1.019 330 T CA -0.559 61.602 62.100 0.103 0.000 1.010 330 T CB 1.795 70.782 68.868 0.199 0.000 1.022 330 T HN 0.508 nan 8.240 nan 0.000 0.466 331 S N 1.469 117.250 115.700 0.135 0.000 2.538 331 S HA 0.653 5.124 4.470 0.002 0.000 0.288 331 S C -0.888 173.847 174.600 0.226 0.000 1.108 331 S CA -0.699 57.580 58.200 0.131 0.000 0.971 331 S CB 1.005 64.249 63.200 0.073 0.000 1.041 331 S HN 0.563 nan 8.310 nan 0.000 0.483 332 I N 2.851 123.540 120.570 0.199 0.000 2.418 332 I HA 0.442 4.613 4.170 0.002 0.000 0.287 332 I C -1.005 175.207 176.117 0.158 0.000 1.008 332 I CA -0.530 60.909 61.300 0.231 0.000 1.104 332 I CB 1.450 39.547 38.000 0.162 0.000 1.264 332 I HN 0.481 nan 8.210 nan 0.000 0.438 333 I N 6.019 126.692 120.570 0.171 0.000 2.307 333 I HA 0.403 4.574 4.170 0.002 0.000 0.289 333 I C 0.328 176.517 176.117 0.119 0.000 1.021 333 I CA -0.318 61.057 61.300 0.124 0.000 1.224 333 I CB 1.419 39.486 38.000 0.111 0.000 1.376 333 I HN 0.579 nan 8.210 nan 0.000 0.470 334 A N 5.134 127.982 122.820 0.046 0.000 2.252 334 A HA 0.598 4.919 4.320 0.002 0.000 0.309 334 A C 0.273 177.861 177.584 0.007 0.000 1.285 334 A CA -0.455 51.612 52.037 0.050 0.000 0.900 334 A CB 0.261 19.221 19.000 -0.067 0.000 1.157 334 A HN 0.697 nan 8.150 nan 0.000 0.536 335 T N 0.868 115.443 114.554 0.034 0.000 2.875 335 T HA 0.713 5.064 4.350 0.002 0.000 0.284 335 T C 0.057 174.744 174.700 -0.021 0.000 0.995 335 T CA -0.425 61.676 62.100 0.003 0.000 1.060 335 T CB 0.681 69.551 68.868 0.004 0.000 0.967 335 T HN 0.941 nan 8.240 nan 0.000 0.476 336 I N -1.248 119.301 120.570 -0.036 0.000 3.264 336 I HA 0.833 5.004 4.170 0.002 0.000 0.315 336 I C -0.452 175.622 176.117 -0.072 0.000 1.154 336 I CA -1.247 60.025 61.300 -0.046 0.000 0.962 336 I CB 2.163 40.141 38.000 -0.038 0.000 1.265 336 I HN 0.684 nan 8.210 nan 0.000 0.463 337 S N 1.360 117.015 115.700 -0.076 0.000 2.593 337 S HA 0.649 5.120 4.470 0.002 0.000 0.297 337 S C -2.066 172.451 174.600 -0.139 0.000 1.112 337 S CA -1.579 56.553 58.200 -0.113 0.000 1.043 337 S CB 1.645 64.796 63.200 -0.083 0.000 1.054 337 S HN 0.688 nan 8.310 nan 0.000 0.516 338 P HA 0.272 nan 4.420 nan 0.000 0.261 338 P C 0.036 177.249 177.300 -0.144 0.000 1.268 338 P CA 0.013 62.931 63.100 -0.304 0.000 0.833 338 P CB 0.077 31.345 31.700 -0.720 0.000 1.231 339 A N 0.977 123.760 122.820 -0.063 0.000 2.354 339 A HA 0.357 4.678 4.320 0.002 0.000 0.269 339 A C 1.617 179.198 177.584 -0.006 0.000 1.109 339 A CA 0.127 52.199 52.037 0.058 0.000 0.800 339 A CB 0.359 19.407 19.000 0.081 0.000 1.045 339 A HN 0.167 nan 8.150 nan 0.000 0.489 340 S N 1.916 117.586 115.700 -0.050 0.000 2.423 340 S HA -0.151 4.320 4.470 0.002 0.000 0.231 340 S C 1.571 176.175 174.600 0.006 0.000 1.014 340 S CA 1.222 59.410 58.200 -0.021 0.000 0.965 340 S CB -0.495 62.694 63.200 -0.019 0.000 0.785 340 S HN 0.893 nan 8.310 nan 0.000 0.495 341 L N 2.105 123.331 121.223 0.006 0.000 2.353 341 L HA 0.163 4.504 4.340 0.002 0.000 0.220 341 L C 1.081 177.957 176.870 0.010 0.000 1.133 341 L CA 1.459 56.308 54.840 0.015 0.000 0.798 341 L CB -0.991 41.079 42.059 0.019 0.000 0.922 341 L HN 0.317 nan 8.230 nan 0.000 0.445 342 N N -1.509 117.194 118.700 0.004 0.000 2.203 342 N HA 0.076 4.817 4.740 0.002 0.000 0.207 342 N C 1.546 177.059 175.510 0.004 0.000 1.130 342 N CA -0.157 52.891 53.050 -0.003 0.000 0.861 342 N CB 0.269 38.746 38.487 -0.016 0.000 1.005 342 N HN 0.280 nan 8.380 nan 0.000 0.507 343 L N 1.625 122.856 121.223 0.014 0.000 1.976 343 L HA -0.305 4.036 4.340 0.002 0.000 0.223 343 L C 2.468 179.358 176.870 0.033 0.000 1.081 343 L CA 1.975 56.831 54.840 0.027 0.000 0.784 343 L CB -0.364 41.715 42.059 0.033 0.000 0.896 343 L HN 0.392 nan 8.230 nan 0.000 0.438 344 E N -0.502 119.716 120.200 0.030 0.000 2.097 344 E HA -0.273 4.078 4.350 0.002 0.000 0.196 344 E C 1.893 178.511 176.600 0.030 0.000 1.000 344 E CA 1.585 58.005 56.400 0.033 0.000 0.804 344 E CB 0.046 29.762 29.700 0.027 0.000 0.740 344 E HN 0.507 nan 8.360 nan 0.000 0.454 345 E N -0.284 119.925 120.200 0.016 0.000 2.152 345 E HA -0.073 4.278 4.350 0.002 0.000 0.192 345 E C 2.114 178.722 176.600 0.014 0.000 0.983 345 E CA 0.865 57.270 56.400 0.007 0.000 0.818 345 E CB -0.308 29.381 29.700 -0.018 0.000 0.758 345 E HN 0.246 nan 8.360 nan 0.000 0.467 346 T N 1.745 116.308 114.554 0.014 0.000 2.746 346 T HA -0.128 4.223 4.350 0.002 0.000 0.267 346 T C 1.828 176.550 174.700 0.036 0.000 1.039 346 T CA 0.670 62.781 62.100 0.018 0.000 1.142 346 T CB -0.130 68.748 68.868 0.016 0.000 0.866 346 T HN -0.007 nan 8.240 nan 0.000 0.444 347 L N 0.943 122.200 121.223 0.056 0.000 2.017 347 L HA -0.012 4.329 4.340 0.002 0.000 0.208 347 L C 2.759 179.662 176.870 0.055 0.000 1.073 347 L CA 1.480 56.368 54.840 0.080 0.000 0.745 347 L CB -1.261 40.860 42.059 0.103 0.000 0.894 347 L HN 0.160 nan 8.230 nan 0.000 0.432 348 S N -1.333 114.405 115.700 0.065 0.000 2.359 348 S HA -0.248 4.223 4.470 0.002 0.000 0.223 348 S C 1.940 176.609 174.600 0.116 0.000 1.039 348 S CA 1.991 60.243 58.200 0.087 0.000 1.042 348 S CB -0.311 62.935 63.200 0.078 0.000 0.915 348 S HN 0.544 nan 8.310 nan 0.000 0.439 349 T N 2.596 117.221 114.554 0.117 0.000 2.607 349 T HA -0.118 4.233 4.350 0.002 0.000 0.267 349 T C 1.707 176.464 174.700 0.095 0.000 1.049 349 T CA 1.382 63.594 62.100 0.187 0.000 1.162 349 T CB -0.494 68.456 68.868 0.137 0.000 0.863 349 T HN 0.108 nan 8.240 nan 0.000 0.424 350 L N 0.912 122.117 121.223 -0.030 0.000 2.013 350 L HA -0.071 4.270 4.340 0.002 0.000 0.212 350 L C 2.552 179.286 176.870 -0.225 0.000 1.073 350 L CA 1.699 56.432 54.840 -0.178 0.000 0.753 350 L CB -1.263 40.476 42.059 -0.533 0.000 0.890 350 L HN 0.207 nan 8.230 nan 0.000 0.432 351 E N -1.532 118.550 120.200 -0.197 0.000 2.058 351 E HA -0.273 4.078 4.350 0.002 0.000 0.194 351 E C 2.203 178.836 176.600 0.055 0.000 0.997 351 E CA 1.306 57.676 56.400 -0.049 0.000 0.801 351 E CB -0.391 29.340 29.700 0.051 0.000 0.746 351 E HN 0.480 nan 8.360 nan 0.000 0.450 352 Y N 0.197 120.457 120.300 -0.068 0.000 2.145 352 Y HA -0.204 4.347 4.550 0.002 0.000 0.286 352 Y C 2.061 177.857 175.900 -0.174 0.000 1.145 352 Y CA 1.919 59.930 58.100 -0.149 0.000 1.148 352 Y CB -0.621 37.687 38.460 -0.254 0.000 0.981 352 Y HN 0.087 nan 8.280 nan 0.000 0.507 353 A N -0.606 122.295 122.820 0.135 0.000 1.933 353 A HA -0.228 4.093 4.320 0.002 0.000 0.218 353 A C 2.284 180.031 177.584 0.272 0.000 1.175 353 A CA 1.758 53.883 52.037 0.147 0.000 0.628 353 A CB -1.299 17.781 19.000 0.133 0.000 0.814 353 A HN 0.736 nan 8.150 nan 0.000 0.444 354 H N 0.613 119.805 119.070 0.203 0.000 2.293 354 H HA -0.160 4.397 4.556 0.002 0.000 0.300 354 H C 2.384 177.666 175.328 -0.076 0.000 1.082 354 H CA 2.044 58.079 56.048 -0.021 0.000 1.308 354 H CB -0.037 29.618 29.762 -0.178 0.000 1.375 354 H HN 0.637 nan 8.280 nan 0.000 0.495 355 R N 0.607 121.072 120.500 -0.057 0.000 2.189 355 R HA 0.033 4.374 4.340 0.002 0.000 0.223 355 R C 2.203 178.388 176.300 -0.191 0.000 1.092 355 R CA 0.974 56.990 56.100 -0.140 0.000 0.989 355 R CB -0.347 29.880 30.300 -0.123 0.000 0.876 355 R HN 0.184 nan 8.270 nan 0.000 0.457 356 A N 1.982 124.680 122.820 -0.203 0.000 2.067 356 A HA -0.078 4.243 4.320 0.002 0.000 0.219 356 A C 1.776 179.285 177.584 -0.125 0.000 1.158 356 A CA 1.054 52.971 52.037 -0.200 0.000 0.661 356 A CB -0.267 18.610 19.000 -0.205 0.000 0.801 356 A HN 0.355 nan 8.150 nan 0.000 0.452 357 K N 0.205 120.530 120.400 -0.125 0.000 2.152 357 K HA -0.136 4.185 4.320 0.002 0.000 0.206 357 K C 0.905 177.440 176.600 -0.109 0.000 1.048 357 K CA 1.275 57.495 56.287 -0.113 0.000 0.933 357 K CB -0.252 32.128 32.500 -0.200 0.000 0.721 357 K HN 0.427 nan 8.250 nan 0.000 0.447 358 N N 1.050 119.673 118.700 -0.128 0.000 2.571 358 N HA -0.009 4.732 4.740 0.002 0.000 0.189 358 N C 0.451 175.916 175.510 -0.074 0.000 1.154 358 N CA 0.498 53.488 53.050 -0.099 0.000 0.907 358 N CB -0.021 38.404 38.487 -0.102 0.000 0.977 358 N HN 0.207 nan 8.380 nan 0.000 0.449 359 I N 1.679 122.206 120.570 -0.072 0.000 2.598 359 I HA -0.054 4.117 4.170 0.002 0.000 0.284 359 I C -0.142 175.959 176.117 -0.026 0.000 1.140 359 I CA -0.224 61.046 61.300 -0.050 0.000 1.420 359 I CB 0.453 38.423 38.000 -0.050 0.000 1.387 359 I HN -0.234 nan 8.210 nan 0.000 0.553 360 L N 7.438 128.651 121.223 -0.015 0.000 2.265 360 L HA 0.373 4.714 4.340 0.002 0.000 0.289 360 L C -0.295 176.582 176.870 0.011 0.000 1.033 360 L CA 0.069 54.906 54.840 -0.005 0.000 0.814 360 L CB 0.653 42.707 42.059 -0.008 0.000 1.203 360 L HN 0.505 nan 8.230 nan 0.000 0.423 361 N N 2.245 120.953 118.700 0.013 0.000 2.272 361 N HA 0.576 5.317 4.740 0.002 0.000 0.305 361 N C -1.083 174.438 175.510 0.017 0.000 1.103 361 N CA -0.768 52.296 53.050 0.023 0.000 0.791 361 N CB 1.743 40.249 38.487 0.031 0.000 1.356 361 N HN 0.363 nan 8.380 nan 0.000 0.486 362 K N 0.671 121.085 120.400 0.025 0.000 2.530 362 K HA 0.478 4.799 4.320 0.002 0.000 0.230 362 K C -2.911 173.719 176.600 0.049 0.000 1.002 362 K CA -1.687 54.617 56.287 0.028 0.000 1.014 362 K CB 1.418 33.934 32.500 0.026 0.000 1.286 362 K HN 0.219 nan 8.250 nan 0.000 0.480 363 P HA -0.088 nan 4.420 nan 0.000 0.264 363 P C -0.935 176.501 177.300 0.227 0.000 1.183 363 P CA 0.410 63.578 63.100 0.114 0.000 0.763 363 P CB 0.485 32.171 31.700 -0.023 0.000 0.807 364 E N 2.136 122.496 120.200 0.267 0.000 2.321 364 E HA 0.296 4.647 4.350 0.002 0.000 0.281 364 E C -1.089 175.497 176.600 -0.024 0.000 0.910 364 E CA -0.768 55.721 56.400 0.148 0.000 0.770 364 E CB 1.520 31.257 29.700 0.061 0.000 1.225 364 E HN 0.008 nan 8.360 nan 0.000 0.417 365 V N 3.306 123.054 119.914 -0.278 0.000 3.237 365 V HA 0.189 4.310 4.120 0.002 0.000 0.305 365 V C 0.268 176.250 176.094 -0.185 0.000 1.096 365 V CA 0.283 62.327 62.300 -0.426 0.000 1.130 365 V CB 0.999 32.512 31.823 -0.517 0.000 1.048 365 V HN 0.865 nan 8.190 nan 0.000 0.484 366 N N 0.000 118.606 118.700 -0.156 0.000 1.763 366 N HA 0.000 4.741 4.740 0.002 0.000 0.220 366 N CA 0.000 52.999 53.050 -0.084 0.000 0.885 366 N CB 0.000 38.453 38.487 -0.057 0.000 1.341 366 N HN 0.000 nan 8.380 nan 0.000 0.667