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 5fwg_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGYXNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQXLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPXFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQXSNK 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.360 177.300 0.100 0.000 1.155 1 P CA 0.000 63.144 63.100 0.073 0.000 0.800 1 P CB 0.000 31.738 31.700 0.064 0.000 0.726 2 M N 0.054 119.739 119.600 0.141 0.000 2.240 2 M HA 0.323 4.793 4.480 -0.016 0.000 0.333 2 M C -0.442 175.969 176.300 0.184 0.000 1.110 2 M CA -0.141 55.258 55.300 0.165 0.000 1.173 2 M CB 0.166 32.880 32.600 0.190 0.000 1.458 2 M HN 0.151 nan 8.290 nan 0.000 0.458 3 I N 3.285 123.966 120.570 0.184 0.000 2.418 3 I HA 0.344 4.505 4.170 -0.016 0.000 0.287 3 I C -0.843 175.370 176.117 0.161 0.000 1.008 3 I CA -0.838 60.576 61.300 0.190 0.000 1.104 3 I CB 1.246 39.382 38.000 0.227 0.000 1.264 3 I HN 0.440 nan 8.210 nan 0.000 0.438 4 L N 6.488 127.771 121.223 0.100 0.000 2.265 4 L HA 0.863 5.193 4.340 -0.016 0.000 0.289 4 L C 0.180 176.935 176.870 -0.192 0.000 1.033 4 L CA 0.225 55.044 54.840 -0.036 0.000 0.814 4 L CB 1.077 43.147 42.059 0.018 0.000 1.203 4 L HN 0.675 nan 8.230 nan 0.000 0.423 5 G N 3.472 111.892 108.800 -0.634 0.000 2.416 5 G HA2 0.566 4.516 3.960 -0.016 0.000 0.329 5 G HA3 0.566 4.516 3.960 -0.016 0.000 0.329 5 G C -1.901 172.887 174.900 -0.186 0.000 1.173 5 G CA -0.226 44.477 45.100 -0.661 0.000 0.929 5 G HN 0.612 nan 8.290 nan 0.000 0.475 9 V N -3.039 116.931 119.914 0.094 0.000 3.203 9 V HA 0.560 4.670 4.120 -0.016 0.000 0.305 9 V C 1.144 177.341 176.094 0.171 0.000 1.361 9 V CA -0.895 61.464 62.300 0.098 0.000 1.066 9 V CB 2.465 34.337 31.823 0.081 0.000 1.085 9 V HN 0.007 nan 8.190 nan 0.000 0.456 10 R N 0.357 120.899 120.500 0.070 0.000 2.066 10 R HA 0.207 4.538 4.340 -0.016 0.000 0.232 10 R C 1.620 177.983 176.300 0.105 0.000 1.131 10 R CA 2.114 58.240 56.100 0.045 0.000 0.955 10 R CB -1.003 29.215 30.300 -0.137 0.000 0.851 10 R HN 1.736 nan 8.270 nan 0.000 0.432 11 G N 1.048 109.897 108.800 0.082 0.000 2.684 11 G HA2 -0.390 3.560 3.960 -0.016 0.000 0.342 11 G HA3 -0.390 3.560 3.960 -0.016 0.000 0.342 11 G C 0.648 175.583 174.900 0.059 0.000 1.316 11 G CA 0.958 46.158 45.100 0.167 0.000 0.994 11 G HN 0.529 nan 8.290 nan 0.000 0.541 12 L N -1.658 119.581 121.223 0.027 0.000 2.700 12 L HA 0.510 4.841 4.340 -0.016 0.000 0.234 12 L C 1.632 178.379 176.870 -0.205 0.000 1.156 12 L CA 0.999 55.803 54.840 -0.059 0.000 0.946 12 L CB 0.202 42.275 42.059 0.023 0.000 1.216 12 L HN 0.367 nan 8.230 nan 0.000 0.493 13 T N -2.102 112.218 114.554 -0.391 0.000 3.086 13 T HA 0.007 4.348 4.350 -0.016 0.000 0.250 13 T C 1.341 175.988 174.700 -0.088 0.000 1.074 13 T CA 0.343 62.223 62.100 -0.368 0.000 0.988 13 T CB -0.258 68.184 68.868 -0.709 0.000 0.988 13 T HN 0.439 nan 8.240 nan 0.000 0.530 14 H N 2.562 121.583 119.070 -0.082 0.000 2.394 14 H HA -0.067 4.483 4.556 -0.010 0.000 0.297 14 H C -0.932 174.460 175.328 0.108 0.000 1.113 14 H CA 1.741 57.806 56.048 0.028 0.000 1.277 14 H CB -0.790 28.998 29.762 0.043 0.000 1.370 14 H HN 0.257 nan 8.280 nan 0.000 0.506 15 P HA -0.104 nan 4.420 nan 0.000 0.220 15 P C 1.277 178.615 177.300 0.063 0.000 1.148 15 P CA 1.336 64.543 63.100 0.178 0.000 0.803 15 P CB 0.017 31.833 31.700 0.193 0.000 0.782 16 I N -0.971 119.579 120.570 -0.032 0.000 2.233 16 I HA -0.177 3.983 4.170 -0.016 0.000 0.243 16 I C 2.608 178.610 176.117 -0.190 0.000 1.093 16 I CA 1.129 62.358 61.300 -0.118 0.000 1.380 16 I CB -0.438 37.485 38.000 -0.128 0.000 1.067 16 I HN -0.163 nan 8.210 nan 0.000 0.413 17 R N 0.978 121.385 120.500 -0.155 0.000 2.097 17 R HA -0.195 4.136 4.340 -0.016 0.000 0.236 17 R C 2.356 178.514 176.300 -0.237 0.000 1.135 17 R CA 1.551 57.537 56.100 -0.190 0.000 0.934 17 R CB -1.133 29.158 30.300 -0.016 0.000 0.846 17 R HN 0.320 nan 8.270 nan 0.000 0.431 18 L N 0.697 121.885 121.223 -0.058 0.000 2.013 18 L HA -0.237 4.093 4.340 -0.016 0.000 0.212 18 L C 2.608 179.556 176.870 0.130 0.000 1.073 18 L CA 1.053 55.984 54.840 0.151 0.000 0.753 18 L CB -0.543 41.796 42.059 0.467 0.000 0.890 18 L HN 0.158 nan 8.230 nan 0.000 0.432 19 L N -0.602 120.592 121.223 -0.049 0.000 2.141 19 L HA -0.155 4.175 4.340 -0.016 0.000 0.209 19 L C 2.258 178.952 176.870 -0.293 0.000 1.094 19 L CA 1.531 56.145 54.840 -0.377 0.000 0.763 19 L CB -0.319 41.352 42.059 -0.645 0.000 0.908 19 L HN 0.109 nan 8.230 nan 0.000 0.437 20 L N -0.746 120.254 121.223 -0.371 0.000 2.046 20 L HA -0.165 4.166 4.340 -0.016 0.000 0.208 20 L C 2.632 179.310 176.870 -0.320 0.000 1.077 20 L CA 1.163 55.716 54.840 -0.479 0.000 0.747 20 L CB -0.645 40.805 42.059 -1.016 0.000 0.896 20 L HN 0.287 nan 8.230 nan 0.000 0.432 21 E N -0.145 119.874 120.200 -0.301 0.000 2.072 21 E HA -0.270 4.071 4.350 -0.016 0.000 0.191 21 E C 2.053 178.604 176.600 -0.082 0.000 0.985 21 E CA 1.391 57.674 56.400 -0.196 0.000 0.801 21 E CB -0.342 29.093 29.700 -0.442 0.000 0.750 21 E HN 0.491 nan 8.360 nan 0.000 0.452 22 Y N 1.324 121.557 120.300 -0.112 0.000 2.207 22 Y HA -0.191 4.391 4.550 0.053 0.000 0.287 22 Y C 2.027 177.853 175.900 -0.122 0.000 1.156 22 Y CA 2.425 60.501 58.100 -0.039 0.000 1.182 22 Y CB -0.390 38.186 38.460 0.194 0.000 0.979 22 Y HN 0.110 nan 8.280 nan 0.000 0.521 23 T N -2.879 111.516 114.554 -0.266 0.000 3.169 23 T HA 0.074 4.414 4.350 -0.016 0.000 0.250 23 T C 0.696 175.195 174.700 -0.335 0.000 1.111 23 T CA 0.620 62.424 62.100 -0.492 0.000 1.010 23 T CB -0.384 67.930 68.868 -0.925 0.000 0.984 23 T HN 0.426 nan 8.240 nan 0.000 0.537 24 D N 1.218 121.494 120.400 -0.206 0.000 2.911 24 D HA -0.172 4.458 4.640 -0.016 0.000 0.227 24 D C -0.265 176.020 176.300 -0.025 0.000 1.164 24 D CA 0.653 54.596 54.000 -0.094 0.000 0.782 24 D CB -1.700 39.052 40.800 -0.080 0.000 1.094 24 D HN 0.637 nan 8.370 nan 0.000 0.425 25 S N -0.631 115.046 115.700 -0.039 0.000 2.584 25 S HA 0.398 4.858 4.470 -0.016 0.000 0.270 25 S C 0.487 175.209 174.600 0.203 0.000 1.346 25 S CA -0.184 58.057 58.200 0.070 0.000 1.018 25 S CB 1.625 64.837 63.200 0.019 0.000 0.899 25 S HN 0.551 nan 8.310 nan 0.000 0.542 26 S N 1.452 117.269 115.700 0.194 0.000 2.438 26 S HA 0.680 5.141 4.470 -0.016 0.000 0.316 26 S C -0.813 173.934 174.600 0.245 0.000 1.084 26 S CA -0.762 57.537 58.200 0.164 0.000 1.107 26 S CB -0.084 63.165 63.200 0.082 0.000 0.981 26 S HN 0.922 nan 8.310 nan 0.000 0.466 27 Y N 0.430 120.734 120.300 0.006 0.000 2.677 27 Y HA 0.772 5.301 4.550 -0.035 0.000 0.334 27 Y C -1.214 174.692 175.900 0.010 0.000 1.196 27 Y CA -1.065 57.044 58.100 0.014 0.000 1.059 27 Y CB 0.508 38.971 38.460 0.004 0.000 1.315 27 Y HN 0.770 nan 8.280 nan 0.000 0.455 28 E N 0.303 120.480 120.200 -0.037 0.000 2.433 28 E HA 0.682 5.022 4.350 -0.016 0.000 0.273 28 E C -1.599 175.041 176.600 0.068 0.000 0.950 28 E CA -1.147 55.181 56.400 -0.120 0.000 0.796 28 E CB 3.048 32.713 29.700 -0.057 0.000 1.330 28 E HN 0.686 nan 8.360 nan 0.000 0.455 29 E N 0.037 120.256 120.200 0.032 0.000 2.339 29 E HA 0.375 4.715 4.350 -0.016 0.000 0.262 29 E C -1.294 175.298 176.600 -0.014 0.000 0.934 29 E CA -1.156 55.279 56.400 0.058 0.000 0.802 29 E CB 2.275 32.029 29.700 0.089 0.000 1.275 29 E HN 0.362 nan 8.360 nan 0.000 0.427 30 K N 1.659 122.020 120.400 -0.065 0.000 2.579 30 K HA 0.310 4.621 4.320 -0.016 0.000 0.250 30 K C -1.033 175.406 176.600 -0.269 0.000 0.952 30 K CA -0.450 55.715 56.287 -0.203 0.000 0.857 30 K CB 0.839 33.179 32.500 -0.268 0.000 1.123 30 K HN 0.313 nan 8.250 nan 0.000 0.433 31 R N 4.162 124.530 120.500 -0.220 0.000 2.565 31 R HA 0.179 4.510 4.340 -0.016 0.000 0.286 31 R C -0.710 175.489 176.300 -0.169 0.000 1.256 31 R CA -0.668 55.362 56.100 -0.116 0.000 1.238 31 R CB -0.112 30.187 30.300 -0.001 0.000 1.153 31 R HN 0.391 nan 8.270 nan 0.000 0.553 32 Y N 1.171 121.466 120.300 -0.009 0.000 2.550 32 Y HA 0.169 4.709 4.550 -0.017 0.000 0.343 32 Y C 1.000 176.889 175.900 -0.019 0.000 1.245 32 Y CA -0.186 57.909 58.100 -0.008 0.000 1.462 32 Y CB 0.525 38.978 38.460 -0.012 0.000 1.340 32 Y HN 0.508 nan 8.280 nan 0.000 0.604 33 A N 3.870 126.780 122.820 0.149 0.000 2.393 33 A HA 0.722 5.032 4.320 -0.016 0.000 0.306 33 A C -0.665 176.970 177.584 0.086 0.000 1.050 33 A CA -1.095 50.994 52.037 0.088 0.000 0.724 33 A CB 0.867 19.897 19.000 0.049 0.000 1.248 33 A HN 0.733 nan 8.150 nan 0.000 0.424 34 M N 1.784 121.430 119.600 0.076 0.000 2.247 34 M HA 0.437 4.908 4.480 -0.016 0.000 0.326 34 M C 0.962 177.293 176.300 0.052 0.000 1.134 34 M CA -0.189 55.159 55.300 0.081 0.000 1.136 34 M CB 0.625 33.300 32.600 0.125 0.000 1.454 34 M HN 0.795 nan 8.290 nan 0.000 0.467 35 G N 0.656 109.473 108.800 0.029 0.000 2.616 35 G HA2 0.226 4.176 3.960 -0.016 0.000 0.268 35 G HA3 0.226 4.176 3.960 -0.016 0.000 0.268 35 G C -0.721 174.094 174.900 -0.140 0.000 1.213 35 G CA -0.400 44.680 45.100 -0.034 0.000 0.926 35 G HN 0.774 nan 8.290 nan 0.000 0.523 36 D N -0.657 119.608 120.400 -0.226 0.000 2.233 36 D HA 0.462 5.092 4.640 -0.016 0.000 0.281 36 D C 1.186 176.977 176.300 -0.850 0.000 1.175 36 D CA 0.465 54.199 54.000 -0.444 0.000 1.034 36 D CB 0.226 40.874 40.800 -0.254 0.000 1.133 36 D HN 0.555 nan 8.370 nan 0.000 0.519 37 A N -0.237 122.171 122.820 -0.688 0.000 2.477 37 A HA 0.322 4.632 4.320 -0.016 0.000 0.246 37 A C -1.854 175.589 177.584 -0.235 0.000 1.078 37 A CA -0.533 51.203 52.037 -0.501 0.000 0.770 37 A CB 0.166 19.047 19.000 -0.199 0.000 1.011 37 A HN 0.447 nan 8.150 nan 0.000 0.494 38 P HA 0.180 nan 4.420 nan 0.000 0.291 38 P C -0.377 177.091 177.300 0.280 0.000 1.341 38 P CA 0.164 63.305 63.100 0.069 0.000 0.999 38 P CB 0.732 32.504 31.700 0.120 0.000 1.501 39 D N -0.701 119.775 120.400 0.126 0.000 2.120 39 D HA -0.085 4.546 4.640 -0.016 0.000 0.202 39 D C -0.278 176.296 176.300 0.457 0.000 0.972 39 D CA 0.692 54.832 54.000 0.232 0.000 0.837 39 D CB -0.834 40.022 40.800 0.093 0.000 0.989 39 D HN 0.003 nan 8.370 nan 0.000 0.469 40 Y N 0.526 120.836 120.300 0.016 0.000 3.165 40 Y HA -0.179 4.361 4.550 -0.017 0.000 0.187 40 Y C -0.102 175.807 175.900 0.015 0.000 1.678 40 Y CA -0.586 57.525 58.100 0.018 0.000 1.249 40 Y CB -2.900 35.575 38.460 0.024 0.000 1.499 40 Y HN -0.005 nan 8.280 nan 0.000 0.461 41 D N 0.813 121.274 120.400 0.101 0.000 2.694 41 D HA -0.070 4.560 4.640 -0.016 0.000 0.223 41 D C 1.168 177.511 176.300 0.072 0.000 1.158 41 D CA 0.888 54.929 54.000 0.069 0.000 0.859 41 D CB 0.521 41.344 40.800 0.039 0.000 1.210 41 D HN 0.614 nan 8.370 nan 0.000 0.506 42 R N 0.546 121.076 120.500 0.050 0.000 2.544 42 R HA -0.008 4.323 4.340 -0.016 0.000 0.303 42 R C 2.079 178.389 176.300 0.016 0.000 0.939 42 R CA 0.334 56.450 56.100 0.027 0.000 1.102 42 R CB 0.092 30.396 30.300 0.006 0.000 1.440 42 R HN 0.476 nan 8.270 nan 0.000 0.532 43 S N 1.118 116.838 115.700 0.033 0.000 2.414 43 S HA -0.290 4.170 4.470 -0.016 0.000 0.241 43 S C 1.046 175.678 174.600 0.052 0.000 1.079 43 S CA 1.336 59.559 58.200 0.038 0.000 1.087 43 S CB -0.149 63.075 63.200 0.041 0.000 0.927 43 S HN 0.317 nan 8.310 nan 0.000 0.456 47 N N 0.852 119.559 118.700 0.012 0.000 2.520 47 N HA -0.095 4.635 4.740 -0.016 0.000 0.185 47 N C 0.886 176.419 175.510 0.039 0.000 1.068 47 N CA 1.241 54.316 53.050 0.041 0.000 0.911 47 N CB 0.284 38.803 38.487 0.054 0.000 0.961 47 N HN 0.599 nan 8.380 nan 0.000 0.446 48 E N 0.280 120.484 120.200 0.007 0.000 2.715 48 E HA 0.061 4.401 4.350 -0.016 0.000 0.224 48 E C 1.119 177.661 176.600 -0.097 0.000 0.962 48 E CA -0.195 56.203 56.400 -0.002 0.000 1.145 48 E CB 0.128 29.853 29.700 0.042 0.000 1.083 48 E HN 0.051 nan 8.360 nan 0.000 0.506 49 K N 0.983 121.272 120.400 -0.185 0.000 2.052 49 K HA -0.154 4.156 4.320 -0.016 0.000 0.215 49 K C 0.548 176.828 176.600 -0.533 0.000 1.053 49 K CA 2.074 58.104 56.287 -0.429 0.000 0.934 49 K CB -0.180 31.948 32.500 -0.619 0.000 0.717 49 K HN 0.135 nan 8.250 nan 0.000 0.450 50 F N 0.413 120.331 119.950 -0.053 0.000 2.660 50 F HA 0.205 4.723 4.527 -0.015 0.000 0.297 50 F C 0.987 176.753 175.800 -0.057 0.000 1.132 50 F CA 0.044 58.010 58.000 -0.056 0.000 1.372 50 F CB 0.589 39.562 39.000 -0.045 0.000 1.003 50 F HN -0.067 nan 8.300 nan 0.000 0.524 51 K N -0.307 120.114 120.400 0.035 0.000 2.373 51 K HA 0.292 4.602 4.320 -0.016 0.000 0.200 51 K C 1.202 177.777 176.600 -0.041 0.000 1.054 51 K CA 0.215 56.508 56.287 0.010 0.000 1.065 51 K CB 0.608 33.120 32.500 0.020 0.000 0.886 51 K HN 0.352 nan 8.250 nan 0.000 0.546 52 L N 0.248 121.407 121.223 -0.105 0.000 2.607 52 L HA 0.177 4.507 4.340 -0.016 0.000 0.228 52 L C 0.898 177.683 176.870 -0.142 0.000 1.123 52 L CA 0.164 54.906 54.840 -0.164 0.000 0.890 52 L CB 0.171 42.027 42.059 -0.338 0.000 1.103 52 L HN 0.334 nan 8.230 nan 0.000 0.468 53 G N 0.948 109.693 108.800 -0.092 0.000 2.153 53 G HA2 -0.288 3.662 3.960 -0.016 0.000 0.252 53 G HA3 -0.288 3.662 3.960 -0.016 0.000 0.252 53 G C 0.215 175.059 174.900 -0.093 0.000 0.994 53 G CA -0.098 44.956 45.100 -0.077 0.000 0.698 53 G HN 0.254 nan 8.290 nan 0.000 0.521 54 L N 0.565 121.717 121.223 -0.117 0.000 2.367 54 L HA 0.245 4.575 4.340 -0.016 0.000 0.275 54 L C 1.455 178.272 176.870 -0.088 0.000 1.129 54 L CA -0.612 54.169 54.840 -0.099 0.000 0.839 54 L CB 0.527 42.513 42.059 -0.122 0.000 1.133 54 L HN 0.084 nan 8.230 nan 0.000 0.453 55 D N 2.714 123.059 120.400 -0.091 0.000 2.084 55 D HA -0.128 4.502 4.640 -0.016 0.000 0.194 55 D C 0.087 176.135 176.300 -0.421 0.000 0.990 55 D CA 1.939 55.781 54.000 -0.264 0.000 0.826 55 D CB 0.113 40.761 40.800 -0.253 0.000 0.971 55 D HN 0.270 nan 8.370 nan 0.000 0.453 56 F N 0.989 120.945 119.950 0.009 0.000 2.443 56 F HA 0.317 4.833 4.527 -0.018 0.000 0.369 56 F C -2.257 173.539 175.800 -0.006 0.000 1.090 56 F CA -2.392 55.621 58.000 0.023 0.000 1.129 56 F CB 1.473 40.487 39.000 0.022 0.000 1.367 56 F HN -0.323 nan 8.300 nan 0.000 0.465 57 P HA 0.031 nan 4.420 nan 0.000 0.261 57 P C -0.249 177.030 177.300 -0.035 0.000 1.183 57 P CA 0.583 63.638 63.100 -0.076 0.000 0.761 57 P CB 0.512 31.988 31.700 -0.374 0.000 0.785 58 N N 2.385 121.095 118.700 0.016 0.000 3.261 58 N HA 0.387 5.117 4.740 -0.016 0.000 0.248 58 N C -1.947 173.642 175.510 0.132 0.000 1.498 58 N CA -0.508 52.570 53.050 0.047 0.000 0.884 58 N CB 0.913 39.450 38.487 0.084 0.000 1.428 58 N HN 0.069 nan 8.380 nan 0.000 0.517 59 L N 1.950 123.252 121.223 0.133 0.000 2.349 59 L HA 0.563 4.893 4.340 -0.016 0.000 0.278 59 L C -2.234 174.846 176.870 0.349 0.000 0.996 59 L CA -1.438 53.541 54.840 0.231 0.000 0.825 59 L CB 2.088 44.212 42.059 0.109 0.000 1.243 59 L HN 0.386 nan 8.230 nan 0.000 0.412 60 P HA 0.399 nan 4.420 nan 0.000 0.283 60 P C -1.696 175.690 177.300 0.144 0.000 1.271 60 P CA -0.516 62.708 63.100 0.207 0.000 0.841 60 P CB 1.158 32.858 31.700 0.000 0.000 1.122 61 Y N -0.365 120.014 120.300 0.131 0.000 2.570 61 Y HA 0.809 5.349 4.550 -0.017 0.000 0.345 61 Y C -1.533 174.410 175.900 0.072 0.000 1.014 61 Y CA -1.753 56.393 58.100 0.077 0.000 1.063 61 Y CB 1.149 39.646 38.460 0.061 0.000 1.272 61 Y HN 0.191 nan 8.280 nan 0.000 0.477 62 L N 3.480 124.873 121.223 0.284 0.000 2.381 62 L HA 0.657 4.987 4.340 -0.016 0.000 0.274 62 L C -1.940 175.066 176.870 0.228 0.000 0.988 62 L CA -0.780 54.178 54.840 0.197 0.000 0.824 62 L CB 1.480 43.601 42.059 0.104 0.000 1.263 62 L HN 0.646 nan 8.230 nan 0.000 0.410 63 I N 4.347 125.066 120.570 0.248 0.000 2.355 63 I HA 0.384 4.544 4.170 -0.016 0.000 0.288 63 I C -0.562 175.631 176.117 0.127 0.000 0.999 63 I CA -0.602 60.791 61.300 0.156 0.000 1.163 63 I CB 1.185 39.280 38.000 0.157 0.000 1.316 63 I HN 0.491 nan 8.210 nan 0.000 0.454 64 D N 5.525 125.977 120.400 0.086 0.000 2.434 64 D HA 0.551 5.181 4.640 -0.016 0.000 0.275 64 D C 0.709 177.059 176.300 0.084 0.000 1.172 64 D CA 0.611 54.683 54.000 0.121 0.000 0.916 64 D CB 0.581 41.517 40.800 0.226 0.000 1.041 64 D HN 0.790 nan 8.370 nan 0.000 0.501 65 G N 2.235 111.078 108.800 0.071 0.000 2.523 65 G HA2 -0.302 3.648 3.960 -0.016 0.000 0.271 65 G HA3 -0.302 3.648 3.960 -0.016 0.000 0.271 65 G C 0.948 175.866 174.900 0.030 0.000 1.146 65 G CA 0.260 45.390 45.100 0.051 0.000 0.961 65 G HN 0.531 nan 8.290 nan 0.000 0.549 66 S N 0.458 116.169 115.700 0.018 0.000 2.548 66 S HA 0.294 4.754 4.470 -0.016 0.000 0.215 66 S C 1.076 175.662 174.600 -0.023 0.000 0.976 66 S CA 0.999 59.199 58.200 -0.001 0.000 0.908 66 S CB 0.341 63.541 63.200 0.001 0.000 0.781 66 S HN 0.717 nan 8.310 nan 0.000 0.519 67 R N 3.359 123.837 120.500 -0.037 0.000 2.340 67 R HA 0.315 4.645 4.340 -0.016 0.000 0.300 67 R C -0.786 175.450 176.300 -0.107 0.000 1.069 67 R CA 0.159 56.194 56.100 -0.108 0.000 0.984 67 R CB 0.089 30.271 30.300 -0.197 0.000 1.003 67 R HN 0.126 nan 8.270 nan 0.000 0.459 68 K N 5.238 125.574 120.400 -0.106 0.000 2.413 68 K HA 0.449 4.759 4.320 -0.016 0.000 0.257 68 K C -0.896 175.660 176.600 -0.074 0.000 0.946 68 K CA -0.807 55.438 56.287 -0.070 0.000 0.823 68 K CB 1.519 33.979 32.500 -0.066 0.000 1.109 68 K HN 0.287 nan 8.250 nan 0.000 0.427 69 I N 1.681 122.229 120.570 -0.038 0.000 2.689 69 I HA 0.370 4.530 4.170 -0.016 0.000 0.299 69 I C 0.382 176.539 176.117 0.067 0.000 1.059 69 I CA -0.882 60.400 61.300 -0.030 0.000 1.055 69 I CB 1.552 39.481 38.000 -0.118 0.000 1.243 69 I HN 0.720 nan 8.210 nan 0.000 0.425 70 T N 1.452 116.052 114.554 0.076 0.000 2.887 70 T HA 0.728 5.069 4.350 -0.016 0.000 0.292 70 T C -1.157 173.583 174.700 0.066 0.000 1.087 70 T CA -0.585 61.580 62.100 0.108 0.000 1.009 70 T CB 2.220 71.172 68.868 0.140 0.000 1.203 70 T HN 0.495 nan 8.240 nan 0.000 0.518 71 Q N 0.653 120.489 119.800 0.060 0.000 2.344 71 Q HA -0.129 4.201 4.340 -0.016 0.000 0.269 71 Q C 1.207 177.216 176.000 0.016 0.000 1.142 71 Q CA 0.693 56.511 55.803 0.025 0.000 0.604 71 Q CB -1.765 26.970 28.738 -0.005 0.000 0.724 71 Q HN 1.317 nan 8.270 nan 0.000 0.319 72 S N 1.529 117.235 115.700 0.009 0.000 2.378 72 S HA -0.286 4.174 4.470 -0.016 0.000 0.229 72 S C 1.246 175.845 174.600 -0.002 0.000 1.052 72 S CA 1.800 59.994 58.200 -0.010 0.000 1.084 72 S CB -0.050 63.135 63.200 -0.026 0.000 0.950 72 S HN 0.645 nan 8.310 nan 0.000 0.440 73 N N 2.423 121.129 118.700 0.011 0.000 2.188 73 N HA 0.094 4.824 4.740 -0.016 0.000 0.184 73 N C 2.022 177.515 175.510 -0.027 0.000 1.018 73 N CA 1.416 54.477 53.050 0.018 0.000 0.858 73 N CB -0.920 37.590 38.487 0.038 0.000 0.989 73 N HN 0.662 nan 8.380 nan 0.000 0.426 74 A N 1.440 124.250 122.820 -0.016 0.000 1.898 74 A HA -0.028 4.282 4.320 -0.016 0.000 0.216 74 A C 2.299 179.883 177.584 -0.001 0.000 1.181 74 A CA 0.679 52.705 52.037 -0.017 0.000 0.620 74 A CB -0.523 18.473 19.000 -0.007 0.000 0.819 74 A HN 0.174 nan 8.150 nan 0.000 0.442 75 I N -1.432 119.143 120.570 0.008 0.000 2.127 75 I HA -0.315 3.845 4.170 -0.016 0.000 0.241 75 I C 2.668 178.786 176.117 0.002 0.000 1.075 75 I CA 2.111 63.434 61.300 0.039 0.000 1.334 75 I CB -0.436 37.574 38.000 0.015 0.000 1.040 75 I HN 0.335 nan 8.210 nan 0.000 0.405 76 M N 0.610 120.167 119.600 -0.071 0.000 2.149 76 M HA -0.190 4.280 4.480 -0.016 0.000 0.261 76 M C 2.312 178.380 176.300 -0.386 0.000 1.064 76 M CA 1.871 57.070 55.300 -0.168 0.000 1.102 76 M CB -0.348 32.214 32.600 -0.064 0.000 1.369 76 M HN 0.020 nan 8.290 nan 0.000 0.408 77 R N -2.032 118.233 120.500 -0.393 0.000 2.115 77 R HA -0.147 4.183 4.340 -0.016 0.000 0.226 77 R C 2.173 178.340 176.300 -0.221 0.000 1.100 77 R CA 1.386 57.201 56.100 -0.476 0.000 0.980 77 R CB -0.649 29.469 30.300 -0.302 0.000 0.875 77 R HN 0.453 nan 8.270 nan 0.000 0.445 78 Y N 1.490 121.673 120.300 -0.195 0.000 2.114 78 Y HA -0.207 4.342 4.550 -0.002 0.000 0.284 78 Y C 2.003 177.834 175.900 -0.115 0.000 1.143 78 Y CA 1.290 59.315 58.100 -0.126 0.000 1.135 78 Y CB -0.416 37.996 38.460 -0.081 0.000 0.980 78 Y HN -0.081 nan 8.280 nan 0.000 0.499 79 L N 0.155 121.199 121.223 -0.299 0.000 2.083 79 L HA -0.160 4.170 4.340 -0.016 0.000 0.209 79 L C 2.567 179.331 176.870 -0.178 0.000 1.083 79 L CA 1.890 56.559 54.840 -0.285 0.000 0.752 79 L CB -1.807 40.171 42.059 -0.134 0.000 0.899 79 L HN 0.478 nan 8.230 nan 0.000 0.433 80 A N -0.262 122.423 122.820 -0.225 0.000 1.858 80 A HA -0.241 4.070 4.320 -0.016 0.000 0.216 80 A C 2.410 179.891 177.584 -0.173 0.000 1.190 80 A CA 1.577 53.515 52.037 -0.165 0.000 0.617 80 A CB -0.471 18.339 19.000 -0.317 0.000 0.827 80 A HN 0.338 nan 8.150 nan 0.000 0.443 81 R N -0.735 119.616 120.500 -0.248 0.000 2.073 81 R HA -0.110 4.220 4.340 -0.016 0.000 0.234 81 R C 2.368 178.417 176.300 -0.419 0.000 1.134 81 R CA 1.606 57.531 56.100 -0.291 0.000 0.952 81 R CB -0.293 29.879 30.300 -0.214 0.000 0.850 81 R HN 0.541 nan 8.270 nan 0.000 0.433 82 K N -0.177 119.949 120.400 -0.457 0.000 2.127 82 K HA -0.181 4.129 4.320 -0.016 0.000 0.208 82 K C 0.973 177.229 176.600 -0.574 0.000 1.047 82 K CA 1.445 57.401 56.287 -0.552 0.000 0.927 82 K CB 0.036 32.117 32.500 -0.697 0.000 0.716 82 K HN 0.425 nan 8.250 nan 0.000 0.450 83 H N -1.516 117.427 119.070 -0.212 0.000 2.528 83 H HA 0.098 4.611 4.556 -0.071 0.000 0.282 83 H C -0.609 174.753 175.328 0.056 0.000 1.097 83 H CA -0.074 55.947 56.048 -0.046 0.000 1.121 83 H CB 0.370 30.114 29.762 -0.029 0.000 1.590 83 H HN 0.307 nan 8.280 nan 0.000 0.553 84 H N 0.457 119.562 119.070 0.058 0.000 2.756 84 H HA -0.131 4.407 4.556 -0.030 0.000 0.315 84 H C 0.235 175.637 175.328 0.123 0.000 1.210 84 H CA 0.438 56.530 56.048 0.073 0.000 1.150 84 H CB -1.828 27.966 29.762 0.054 0.000 1.463 84 H HN 0.412 nan 8.280 nan 0.000 0.427 85 L N -0.137 121.184 121.223 0.164 0.000 3.141 85 L HA 0.220 4.550 4.340 -0.016 0.000 0.267 85 L C 0.710 177.730 176.870 0.250 0.000 1.281 85 L CA -0.019 54.950 54.840 0.216 0.000 1.037 85 L CB 0.628 42.812 42.059 0.209 0.000 1.407 85 L HN 0.191 nan 8.230 nan 0.000 0.566 86 C N -0.257 119.162 119.300 0.198 0.000 2.354 86 C HA 0.701 5.151 4.460 -0.016 0.000 0.381 86 C C 1.318 176.422 174.990 0.189 0.000 1.240 86 C CA -0.808 58.351 59.018 0.236 0.000 2.089 86 C CB 1.253 29.077 27.740 0.141 0.000 2.234 86 C HN 0.536 nan 8.230 nan 0.000 0.544 87 G N 0.709 109.613 108.800 0.174 0.000 2.442 87 G HA2 0.349 4.299 3.960 -0.016 0.000 0.249 87 G HA3 0.349 4.299 3.960 -0.016 0.000 0.249 87 G C 0.591 175.558 174.900 0.111 0.000 1.263 87 G CA -0.061 45.116 45.100 0.128 0.000 0.846 87 G HN 0.907 nan 8.290 nan 0.000 0.555 88 E N 0.381 120.639 120.200 0.096 0.000 2.481 88 E HA 0.023 4.363 4.350 -0.016 0.000 0.198 88 E C 0.759 177.399 176.600 0.066 0.000 1.027 88 E CA 0.156 56.607 56.400 0.085 0.000 0.900 88 E CB 0.185 29.937 29.700 0.087 0.000 0.993 88 E HN 0.468 nan 8.360 nan 0.000 0.482 89 T N -2.339 112.252 114.554 0.061 0.000 2.942 89 T HA 0.272 4.612 4.350 -0.016 0.000 0.289 89 T C 0.804 175.534 174.700 0.050 0.000 1.044 89 T CA -0.788 61.341 62.100 0.048 0.000 1.023 89 T CB 2.544 71.435 68.868 0.038 0.000 1.123 89 T HN -0.187 nan 8.240 nan 0.000 0.512 90 E N 0.045 120.271 120.200 0.042 0.000 2.110 90 E HA -0.174 4.167 4.350 -0.016 0.000 0.193 90 E C 1.755 178.384 176.600 0.047 0.000 0.988 90 E CA 1.398 57.824 56.400 0.044 0.000 0.804 90 E CB 0.025 29.747 29.700 0.037 0.000 0.745 90 E HN 0.844 nan 8.360 nan 0.000 0.458 91 E N 1.291 121.515 120.200 0.040 0.000 2.058 91 E HA -0.212 4.128 4.350 -0.016 0.000 0.194 91 E C 1.745 178.377 176.600 0.052 0.000 0.997 91 E CA 1.800 58.224 56.400 0.039 0.000 0.801 91 E CB -0.070 29.643 29.700 0.021 0.000 0.746 91 E HN 0.250 nan 8.360 nan 0.000 0.450 92 E N -0.237 119.993 120.200 0.050 0.000 2.085 92 E HA -0.252 4.088 4.350 -0.016 0.000 0.194 92 E C 2.271 178.922 176.600 0.086 0.000 0.994 92 E CA 1.317 57.756 56.400 0.064 0.000 0.801 92 E CB -0.177 29.563 29.700 0.067 0.000 0.743 92 E HN 0.121 nan 8.360 nan 0.000 0.453 93 R N 0.837 121.387 120.500 0.083 0.000 2.080 93 R HA -0.153 4.177 4.340 -0.016 0.000 0.236 93 R C 2.205 178.559 176.300 0.090 0.000 1.137 93 R CA 1.413 57.567 56.100 0.090 0.000 0.943 93 R CB -0.292 30.054 30.300 0.076 0.000 0.846 93 R HN 0.110 nan 8.270 nan 0.000 0.431 94 I N 0.395 121.014 120.570 0.081 0.000 2.179 94 I HA -0.285 3.875 4.170 -0.016 0.000 0.242 94 I C 2.501 178.689 176.117 0.118 0.000 1.088 94 I CA 1.505 62.855 61.300 0.082 0.000 1.357 94 I CB -0.271 37.772 38.000 0.071 0.000 1.051 94 I HN 0.185 nan 8.210 nan 0.000 0.409 95 R N 0.740 121.336 120.500 0.160 0.000 2.083 95 R HA -0.180 4.150 4.340 -0.016 0.000 0.237 95 R C 2.451 178.893 176.300 0.238 0.000 1.137 95 R CA 1.628 57.913 56.100 0.308 0.000 0.951 95 R CB -0.698 29.753 30.300 0.252 0.000 0.851 95 R HN 0.396 nan 8.270 nan 0.000 0.434 96 A N 1.801 124.706 122.820 0.141 0.000 1.908 96 A HA -0.209 4.102 4.320 -0.016 0.000 0.218 96 A C 1.591 179.199 177.584 0.041 0.000 1.181 96 A CA 1.902 53.974 52.037 0.058 0.000 0.627 96 A CB -0.451 18.576 19.000 0.044 0.000 0.818 96 A HN 0.208 nan 8.150 nan 0.000 0.445 97 D N 0.261 120.704 120.400 0.071 0.000 2.123 97 D HA -0.160 4.470 4.640 -0.016 0.000 0.196 97 D C 1.884 178.187 176.300 0.005 0.000 0.992 97 D CA 1.335 55.369 54.000 0.056 0.000 0.833 97 D CB -0.421 40.413 40.800 0.056 0.000 0.954 97 D HN 0.558 nan 8.370 nan 0.000 0.455 98 I N 0.601 121.159 120.570 -0.020 0.000 2.113 98 I HA -0.239 3.922 4.170 -0.016 0.000 0.238 98 I C 2.489 178.500 176.117 -0.178 0.000 1.070 98 I CA 0.766 61.997 61.300 -0.115 0.000 1.332 98 I CB -0.536 37.365 38.000 -0.165 0.000 1.044 98 I HN -0.092 nan 8.210 nan 0.000 0.402 99 V N 0.888 120.700 119.914 -0.170 0.000 2.252 99 V HA -0.350 3.760 4.120 -0.016 0.000 0.249 99 V C 2.500 178.516 176.094 -0.130 0.000 1.056 99 V CA 2.283 64.467 62.300 -0.194 0.000 1.022 99 V CB -0.917 30.841 31.823 -0.108 0.000 0.641 99 V HN 0.509 nan 8.190 nan 0.000 0.445 100 E N 0.698 120.848 120.200 -0.082 0.000 2.068 100 E HA -0.318 4.022 4.350 -0.016 0.000 0.207 100 E C 2.112 178.705 176.600 -0.011 0.000 1.032 100 E CA 2.216 58.607 56.400 -0.016 0.000 0.839 100 E CB -0.261 29.491 29.700 0.087 0.000 0.758 100 E HN 0.722 nan 8.360 nan 0.000 0.457 101 N N 0.032 118.716 118.700 -0.026 0.000 2.188 101 N HA -0.195 4.536 4.740 -0.016 0.000 0.184 101 N C 2.010 177.485 175.510 -0.058 0.000 1.018 101 N CA 1.117 54.147 53.050 -0.033 0.000 0.858 101 N CB -0.267 38.201 38.487 -0.031 0.000 0.989 101 N HN 0.196 nan 8.380 nan 0.000 0.426 102 Q N 1.700 121.434 119.800 -0.110 0.000 2.124 102 Q HA -0.035 4.295 4.340 -0.016 0.000 0.202 102 Q C 1.992 177.973 176.000 -0.032 0.000 0.977 102 Q CA 1.001 56.725 55.803 -0.132 0.000 0.850 102 Q CB -0.322 28.248 28.738 -0.281 0.000 0.901 102 Q HN 0.082 nan 8.270 nan 0.000 0.429 103 V N 0.206 120.121 119.914 0.001 0.000 2.252 103 V HA -0.315 3.795 4.120 -0.016 0.000 0.249 103 V C 2.363 178.486 176.094 0.048 0.000 1.056 103 V CA 2.023 64.345 62.300 0.036 0.000 1.022 103 V CB -0.617 31.197 31.823 -0.016 0.000 0.641 103 V HN 0.452 nan 8.190 nan 0.000 0.445 104 M N -0.418 119.201 119.600 0.032 0.000 2.108 104 M HA -0.166 4.304 4.480 -0.016 0.000 0.261 104 M C 1.898 178.231 176.300 0.055 0.000 1.066 104 M CA 1.735 57.062 55.300 0.045 0.000 1.107 104 M CB -1.463 31.154 32.600 0.029 0.000 1.356 104 M HN 0.365 nan 8.290 nan 0.000 0.406 105 D N 0.128 120.547 120.400 0.033 0.000 2.087 105 D HA -0.164 4.466 4.640 -0.016 0.000 0.192 105 D C 1.703 178.051 176.300 0.080 0.000 0.993 105 D CA 1.196 55.216 54.000 0.033 0.000 0.828 105 D CB -0.480 40.317 40.800 -0.006 0.000 0.968 105 D HN 0.331 nan 8.370 nan 0.000 0.448 106 N N 0.491 119.243 118.700 0.087 0.000 2.205 106 N HA -0.155 4.575 4.740 -0.016 0.000 0.186 106 N C 1.839 177.527 175.510 0.295 0.000 1.015 106 N CA 0.506 53.654 53.050 0.163 0.000 0.862 106 N CB -0.164 38.368 38.487 0.074 0.000 0.986 106 N HN 0.230 nan 8.380 nan 0.000 0.429 107 R N 0.084 120.712 120.500 0.214 0.000 2.073 107 R HA 0.001 4.332 4.340 -0.016 0.000 0.234 107 R C 1.872 178.273 176.300 0.169 0.000 1.134 107 R CA 1.073 57.298 56.100 0.209 0.000 0.952 107 R CB 0.001 30.387 30.300 0.144 0.000 0.850 107 R HN 0.038 nan 8.270 nan 0.000 0.433 108 M N 1.338 121.009 119.600 0.118 0.000 2.159 108 M HA -0.202 4.269 4.480 -0.016 0.000 0.263 108 M C 2.254 178.588 176.300 0.056 0.000 1.063 108 M CA 1.586 56.926 55.300 0.068 0.000 1.110 108 M CB -1.045 31.579 32.600 0.040 0.000 1.374 108 M HN 0.298 nan 8.290 nan 0.000 0.411 109 Q N -0.317 119.558 119.800 0.124 0.000 2.119 109 Q HA -0.174 4.156 4.340 -0.016 0.000 0.201 109 Q C 2.054 178.045 176.000 -0.015 0.000 0.972 109 Q CA 1.391 57.267 55.803 0.121 0.000 0.847 109 Q CB -1.005 27.907 28.738 0.290 0.000 0.903 109 Q HN 0.461 nan 8.270 nan 0.000 0.433 110 L N 0.863 122.157 121.223 0.118 0.000 2.056 110 L HA -0.026 4.304 4.340 -0.016 0.000 0.207 110 L C 2.363 179.092 176.870 -0.235 0.000 1.078 110 L CA 1.293 56.078 54.840 -0.093 0.000 0.749 110 L CB -0.499 41.501 42.059 -0.098 0.000 0.901 110 L HN 0.308 nan 8.230 nan 0.000 0.433 111 I N -1.127 119.384 120.570 -0.098 0.000 2.286 111 I HA -0.304 3.856 4.170 -0.016 0.000 0.248 111 I C 2.239 178.261 176.117 -0.159 0.000 1.115 111 I CA 1.409 62.602 61.300 -0.179 0.000 1.392 111 I CB 0.034 38.039 38.000 0.007 0.000 1.065 111 I HN 0.314 nan 8.210 nan 0.000 0.418 112 M N -0.312 119.194 119.600 -0.157 0.000 2.117 112 M HA -0.179 4.291 4.480 -0.016 0.000 0.262 112 M C 1.992 178.181 176.300 -0.186 0.000 1.065 112 M CA 1.761 56.975 55.300 -0.142 0.000 1.114 112 M CB -0.523 31.999 32.600 -0.131 0.000 1.361 112 M HN 0.366 nan 8.290 nan 0.000 0.408 113 L N -0.844 120.159 121.223 -0.366 0.000 2.156 113 L HA -0.132 4.198 4.340 -0.016 0.000 0.208 113 L C 1.920 178.714 176.870 -0.127 0.000 1.095 113 L CA 1.589 56.185 54.840 -0.407 0.000 0.770 113 L CB -0.350 41.178 42.059 -0.886 0.000 0.914 113 L HN 0.339 nan 8.230 nan 0.000 0.439 114 C N -1.142 118.034 119.300 -0.208 0.000 2.522 114 C HA 0.025 4.475 4.460 -0.016 0.000 0.271 114 C C 1.780 176.504 174.990 -0.443 0.000 1.425 114 C CA 0.079 58.960 59.018 -0.229 0.000 1.751 114 C CB -1.639 25.766 27.740 -0.559 0.000 1.775 114 C HN 0.576 nan 8.230 nan 0.000 0.557 115 Y N 0.221 120.405 120.300 -0.194 0.000 2.481 115 Y HA 0.209 4.749 4.550 -0.017 0.000 0.247 115 Y C 0.888 176.741 175.900 -0.079 0.000 1.151 115 Y CA -0.304 57.702 58.100 -0.158 0.000 1.238 115 Y CB -0.222 38.126 38.460 -0.186 0.000 1.179 115 Y HN 0.299 nan 8.280 nan 0.000 0.524 116 N N 2.232 120.963 118.700 0.051 0.000 2.442 116 N HA 0.022 4.753 4.740 -0.016 0.000 0.265 116 N C -1.828 173.724 175.510 0.070 0.000 1.138 116 N CA -1.338 51.737 53.050 0.041 0.000 0.956 116 N CB 1.038 39.515 38.487 -0.016 0.000 1.067 116 N HN -0.127 nan 8.380 nan 0.000 0.474 117 P HA -0.183 nan 4.420 nan 0.000 0.217 117 P C -0.067 177.266 177.300 0.055 0.000 1.148 117 P CA 1.463 64.584 63.100 0.035 0.000 0.834 117 P CB 0.142 31.854 31.700 0.019 0.000 0.783 118 D N -2.148 118.286 120.400 0.057 0.000 3.035 118 D HA 0.064 4.695 4.640 -0.016 0.000 0.290 118 D C 1.009 177.355 176.300 0.076 0.000 1.360 118 D CA -0.902 53.133 54.000 0.059 0.000 0.862 118 D CB -0.883 39.931 40.800 0.023 0.000 1.078 118 D HN -0.156 nan 8.370 nan 0.000 0.487 119 F N 1.418 121.348 119.950 -0.033 0.000 2.045 119 F HA -0.291 4.226 4.527 -0.017 0.000 0.297 119 F C 1.938 177.744 175.800 0.010 0.000 1.114 119 F CA 1.824 59.808 58.000 -0.027 0.000 1.207 119 F CB 0.193 39.170 39.000 -0.037 0.000 0.964 119 F HN 0.073 nan 8.300 nan 0.000 0.486 120 E N 0.645 120.997 120.200 0.252 0.000 2.068 120 E HA -0.329 4.012 4.350 -0.016 0.000 0.207 120 E C 2.236 178.837 176.600 0.002 0.000 1.032 120 E CA 1.938 58.428 56.400 0.150 0.000 0.839 120 E CB -0.813 28.977 29.700 0.149 0.000 0.758 120 E HN 0.494 nan 8.360 nan 0.000 0.457 121 K N 0.604 121.006 120.400 0.003 0.000 2.001 121 K HA -0.115 4.195 4.320 -0.016 0.000 0.208 121 K C 0.474 177.051 176.600 -0.037 0.000 1.048 121 K CA 0.818 57.099 56.287 -0.011 0.000 0.932 121 K CB 0.174 32.676 32.500 0.003 0.000 0.715 121 K HN 0.054 nan 8.250 nan 0.000 0.437 122 Q N 1.104 120.865 119.800 -0.066 0.000 2.314 122 Q HA 0.135 4.465 4.340 -0.016 0.000 0.257 122 Q C 0.055 175.970 176.000 -0.141 0.000 0.975 122 Q CA 0.093 55.853 55.803 -0.072 0.000 0.933 122 Q CB 1.916 30.610 28.738 -0.072 0.000 1.195 122 Q HN 0.276 nan 8.270 nan 0.000 0.426 123 K N 2.498 122.865 120.400 -0.055 0.000 2.190 123 K HA -0.043 4.267 4.320 -0.016 0.000 0.173 123 K C -1.649 175.007 176.600 0.093 0.000 2.581 123 K CA 0.341 56.601 56.287 -0.044 0.000 1.287 123 K CB -0.590 31.751 32.500 -0.265 0.000 2.848 123 K HN 0.224 nan 8.250 nan 0.000 0.385 124 P HA -0.080 nan 4.420 nan 0.000 0.222 124 P C 0.833 178.175 177.300 0.070 0.000 1.147 124 P CA 1.171 64.302 63.100 0.052 0.000 0.790 124 P CB 0.068 31.783 31.700 0.025 0.000 0.780 125 E N -0.967 119.278 120.200 0.075 0.000 2.046 125 E HA -0.120 4.220 4.350 -0.016 0.000 0.190 125 E C 1.829 178.516 176.600 0.145 0.000 0.982 125 E CA 0.774 57.226 56.400 0.086 0.000 0.800 125 E CB -1.285 28.455 29.700 0.067 0.000 0.756 125 E HN 0.216 nan 8.360 nan 0.000 0.449 126 F N 1.698 121.652 119.950 0.006 0.000 2.095 126 F HA -0.155 4.361 4.527 -0.017 0.000 0.298 126 F C 2.187 178.044 175.800 0.095 0.000 1.104 126 F CA 1.075 59.094 58.000 0.032 0.000 1.232 126 F CB -0.448 38.548 39.000 -0.007 0.000 0.987 126 F HN -0.064 nan 8.300 nan 0.000 0.475 127 L N -0.140 121.168 121.223 0.141 0.000 2.079 127 L HA -0.272 4.058 4.340 -0.016 0.000 0.210 127 L C 2.190 179.077 176.870 0.028 0.000 1.081 127 L CA 1.720 56.614 54.840 0.090 0.000 0.752 127 L CB -0.684 41.442 42.059 0.113 0.000 0.896 127 L HN 0.111 nan 8.230 nan 0.000 0.433 128 K N -0.902 119.516 120.400 0.029 0.000 2.432 128 K HA -0.077 4.233 4.320 -0.016 0.000 0.196 128 K C 1.945 178.540 176.600 -0.009 0.000 1.038 128 K CA 1.342 57.640 56.287 0.019 0.000 0.986 128 K CB -0.184 32.332 32.500 0.027 0.000 0.782 128 K HN 0.360 nan 8.250 nan 0.000 0.485 129 T N -0.470 114.048 114.554 -0.059 0.000 3.054 129 T HA 0.056 4.396 4.350 -0.016 0.000 0.259 129 T C 1.835 176.445 174.700 -0.150 0.000 1.092 129 T CA 0.140 62.178 62.100 -0.103 0.000 1.121 129 T CB -0.166 68.639 68.868 -0.104 0.000 0.912 129 T HN 0.059 nan 8.240 nan 0.000 0.489 130 I N 2.396 122.871 120.570 -0.158 0.000 2.069 130 I HA -0.112 4.048 4.170 -0.016 0.000 0.237 130 I C -0.375 175.713 176.117 -0.048 0.000 1.053 130 I CA 1.713 62.949 61.300 -0.106 0.000 1.311 130 I CB -1.621 36.382 38.000 0.005 0.000 1.030 130 I HN 0.255 nan 8.210 nan 0.000 0.398 131 P HA -0.224 nan 4.420 nan 0.000 0.219 131 P C 1.278 178.621 177.300 0.072 0.000 1.158 131 P CA 1.722 64.907 63.100 0.142 0.000 0.895 131 P CB -0.241 31.544 31.700 0.143 0.000 0.792 132 E N -0.004 120.201 120.200 0.009 0.000 2.150 132 E HA -0.148 4.192 4.350 -0.016 0.000 0.193 132 E C 1.877 178.407 176.600 -0.117 0.000 0.985 132 E CA 1.013 57.395 56.400 -0.030 0.000 0.814 132 E CB -0.411 29.277 29.700 -0.021 0.000 0.752 132 E HN 0.445 nan 8.360 nan 0.000 0.466 133 K N 0.179 120.487 120.400 -0.152 0.000 2.025 133 K HA -0.049 4.262 4.320 -0.016 0.000 0.207 133 K C 2.180 178.672 176.600 -0.180 0.000 1.049 133 K CA 1.023 57.190 56.287 -0.200 0.000 0.933 133 K CB -0.101 32.245 32.500 -0.257 0.000 0.714 133 K HN 0.032 nan 8.250 nan 0.000 0.438 134 M N 1.455 120.909 119.600 -0.243 0.000 2.106 134 M HA -0.195 4.276 4.480 -0.016 0.000 0.259 134 M C 2.121 177.987 176.300 -0.723 0.000 1.068 134 M CA 1.629 56.666 55.300 -0.438 0.000 1.100 134 M CB -0.871 31.398 32.600 -0.553 0.000 1.351 134 M HN 0.089 nan 8.290 nan 0.000 0.404 135 K N 0.529 120.542 120.400 -0.644 0.000 2.044 135 K HA -0.166 4.144 4.320 -0.016 0.000 0.210 135 K C 1.983 178.453 176.600 -0.216 0.000 1.049 135 K CA 1.365 57.429 56.287 -0.373 0.000 0.927 135 K CB -0.190 32.338 32.500 0.047 0.000 0.713 135 K HN 0.293 nan 8.250 nan 0.000 0.443 136 L N -0.255 120.836 121.223 -0.220 0.000 2.012 136 L HA -0.233 4.097 4.340 -0.016 0.000 0.210 136 L C 2.419 179.169 176.870 -0.201 0.000 1.073 136 L CA 1.493 56.191 54.840 -0.236 0.000 0.748 136 L CB -0.754 41.090 42.059 -0.358 0.000 0.891 136 L HN 0.221 nan 8.230 nan 0.000 0.431 137 Y N -0.318 119.881 120.300 -0.169 0.000 2.114 137 Y HA -0.258 4.283 4.550 -0.016 0.000 0.284 137 Y C 3.101 179.005 175.900 0.008 0.000 1.143 137 Y CA 1.723 59.801 58.100 -0.036 0.000 1.135 137 Y CB -0.818 37.573 38.460 -0.115 0.000 0.980 137 Y HN 0.054 nan 8.280 nan 0.000 0.499 138 S N -0.167 115.522 115.700 -0.018 0.000 2.365 138 S HA -0.257 4.203 4.470 -0.016 0.000 0.225 138 S C 1.855 176.476 174.600 0.034 0.000 1.039 138 S CA 1.952 60.150 58.200 -0.004 0.000 1.033 138 S CB -0.317 62.914 63.200 0.052 0.000 0.887 138 S HN 0.592 nan 8.310 nan 0.000 0.447 139 E N -0.520 119.704 120.200 0.041 0.000 2.152 139 E HA -0.102 4.238 4.350 -0.016 0.000 0.192 139 E C 1.801 178.445 176.600 0.073 0.000 0.983 139 E CA 0.816 57.246 56.400 0.050 0.000 0.818 139 E CB -0.280 29.448 29.700 0.047 0.000 0.758 139 E HN 0.601 nan 8.360 nan 0.000 0.467 140 F N 2.042 121.961 119.950 -0.051 0.000 2.075 140 F HA -0.162 4.354 4.527 -0.018 0.000 0.297 140 F C 2.106 177.871 175.800 -0.058 0.000 1.113 140 F CA 0.967 58.946 58.000 -0.035 0.000 1.218 140 F CB -0.310 38.688 39.000 -0.004 0.000 0.984 140 F HN -0.028 nan 8.300 nan 0.000 0.472 141 L N 0.509 121.677 121.223 -0.091 0.000 2.013 141 L HA 0.059 4.389 4.340 -0.016 0.000 0.212 141 L C 1.778 178.448 176.870 -0.334 0.000 1.073 141 L CA 1.849 56.416 54.840 -0.455 0.000 0.753 141 L CB -1.340 40.317 42.059 -0.670 0.000 0.890 141 L HN 0.577 nan 8.230 nan 0.000 0.432 142 G N -1.096 107.595 108.800 -0.183 0.000 2.550 142 G HA2 -0.474 3.477 3.960 -0.016 0.000 0.277 142 G HA3 -0.474 3.477 3.960 -0.016 0.000 0.277 142 G C 0.931 175.759 174.900 -0.119 0.000 1.190 142 G CA 0.498 45.520 45.100 -0.129 0.000 0.971 142 G HN 0.396 nan 8.290 nan 0.000 0.559 143 K N 0.456 120.795 120.400 -0.102 0.000 2.459 143 K HA 0.143 4.454 4.320 -0.016 0.000 0.193 143 K C 1.340 177.888 176.600 -0.087 0.000 1.030 143 K CA 0.040 56.283 56.287 -0.074 0.000 1.026 143 K CB 0.027 32.493 32.500 -0.057 0.000 0.809 143 K HN 0.342 nan 8.250 nan 0.000 0.504 144 R N 1.897 122.314 120.500 -0.139 0.000 2.537 144 R HA 0.050 4.381 4.340 -0.016 0.000 0.280 144 R C -2.145 174.087 176.300 -0.113 0.000 1.058 144 R CA -1.239 54.776 56.100 -0.143 0.000 1.057 144 R CB 0.319 30.481 30.300 -0.230 0.000 0.973 144 R HN 0.071 nan 8.270 nan 0.000 0.438 148 A N 0.209 123.106 122.820 0.129 0.000 2.147 148 A HA 0.671 4.981 4.320 -0.016 0.000 0.211 148 A C 1.417 178.995 177.584 -0.010 0.000 1.160 148 A CA 1.438 53.515 52.037 0.067 0.000 0.781 148 A CB -0.390 18.663 19.000 0.089 0.000 0.842 148 A HN 0.785 nan 8.150 nan 0.000 0.475 149 G N 0.229 109.011 108.800 -0.030 0.000 2.217 149 G HA2 -0.039 3.911 3.960 -0.016 0.000 0.126 149 G HA3 -0.039 3.911 3.960 -0.016 0.000 0.126 149 G C -0.128 174.768 174.900 -0.008 0.000 1.293 149 G CA 0.352 45.424 45.100 -0.047 0.000 1.219 149 G HN 0.393 nan 8.290 nan 0.000 0.477 150 D N 0.643 121.048 120.400 0.009 0.000 2.363 150 D HA 0.213 4.843 4.640 -0.016 0.000 0.226 150 D C 0.753 177.086 176.300 0.055 0.000 1.020 150 D CA 1.097 55.112 54.000 0.025 0.000 0.892 150 D CB 0.244 41.055 40.800 0.019 0.000 0.900 150 D HN 0.623 nan 8.370 nan 0.000 0.531 151 K N 0.546 120.991 120.400 0.074 0.000 2.397 151 K HA 0.407 4.717 4.320 -0.016 0.000 0.253 151 K C -1.009 175.674 176.600 0.139 0.000 0.932 151 K CA -0.960 55.390 56.287 0.105 0.000 0.795 151 K CB 2.119 34.683 32.500 0.107 0.000 1.159 151 K HN -0.164 nan 8.250 nan 0.000 0.424 152 V N 3.675 123.686 119.914 0.161 0.000 2.673 152 V HA 0.143 4.253 4.120 -0.016 0.000 0.303 152 V C 0.391 176.618 176.094 0.222 0.000 1.046 152 V CA 0.571 62.985 62.300 0.191 0.000 1.126 152 V CB 0.631 32.558 31.823 0.173 0.000 0.934 152 V HN 1.051 nan 8.190 nan 0.000 0.487 153 T N 1.477 116.179 114.554 0.247 0.000 2.841 153 T HA 0.409 4.750 4.350 -0.016 0.000 0.296 153 T C 0.491 175.363 174.700 0.287 0.000 1.166 153 T CA -0.153 62.092 62.100 0.241 0.000 1.007 153 T CB 1.171 70.134 68.868 0.159 0.000 1.253 153 T HN 0.603 nan 8.240 nan 0.000 0.511 154 Y N 1.464 121.865 120.300 0.168 0.000 2.465 154 Y HA 0.023 4.561 4.550 -0.021 0.000 0.289 154 Y C 1.851 177.909 175.900 0.264 0.000 1.150 154 Y CA 1.249 59.431 58.100 0.135 0.000 1.293 154 Y CB -1.397 37.040 38.460 -0.038 0.000 0.977 154 Y HN 0.433 nan 8.280 nan 0.000 0.556 155 V N -2.231 117.349 119.914 -0.556 0.000 2.871 155 V HA -0.138 3.972 4.120 -0.016 0.000 0.256 155 V C 1.772 177.834 176.094 -0.053 0.000 1.082 155 V CA 1.619 63.679 62.300 -0.400 0.000 1.105 155 V CB -0.530 31.036 31.823 -0.428 0.000 0.713 155 V HN 0.296 nan 8.190 nan 0.000 0.473 156 D N 0.790 121.288 120.400 0.164 0.000 2.221 156 D HA -0.133 4.498 4.640 -0.016 0.000 0.204 156 D C 1.885 178.200 176.300 0.024 0.000 0.982 156 D CA 1.557 55.723 54.000 0.276 0.000 0.857 156 D CB -0.174 40.858 40.800 0.387 0.000 0.934 156 D HN 0.565 nan 8.370 nan 0.000 0.475 157 F N 0.746 120.705 119.950 0.015 0.000 2.163 157 F HA -0.012 4.504 4.527 -0.018 0.000 0.297 157 F C 2.467 178.251 175.800 -0.027 0.000 1.094 157 F CA 0.378 58.362 58.000 -0.025 0.000 1.290 157 F CB -0.790 38.267 39.000 0.096 0.000 1.017 157 F HN -0.107 nan 8.300 nan 0.000 0.483 158 L N -0.276 121.051 121.223 0.172 0.000 1.994 158 L HA -0.204 4.126 4.340 -0.016 0.000 0.208 158 L C 2.768 179.595 176.870 -0.071 0.000 1.071 158 L CA 1.277 56.150 54.840 0.055 0.000 0.745 158 L CB -1.156 40.912 42.059 0.016 0.000 0.892 158 L HN 0.144 nan 8.230 nan 0.000 0.431 159 A N -0.459 122.244 122.820 -0.196 0.000 1.859 159 A HA -0.331 3.979 4.320 -0.016 0.000 0.217 159 A C 2.225 179.677 177.584 -0.220 0.000 1.198 159 A CA 2.040 53.831 52.037 -0.411 0.000 0.629 159 A CB -1.211 17.296 19.000 -0.823 0.000 0.830 159 A HN 0.484 nan 8.150 nan 0.000 0.446 160 Y N 0.968 121.173 120.300 -0.157 0.000 2.069 160 Y HA -0.357 4.187 4.550 -0.009 0.000 0.278 160 Y C 2.155 177.969 175.900 -0.142 0.000 1.175 160 Y CA 2.655 60.618 58.100 -0.229 0.000 1.134 160 Y CB -0.550 37.247 38.460 -1.105 0.000 0.965 160 Y HN 0.490 nan 8.280 nan 0.000 0.498 161 D N -0.261 120.111 120.400 -0.046 0.000 2.123 161 D HA -0.216 4.414 4.640 -0.016 0.000 0.196 161 D C 1.991 178.226 176.300 -0.109 0.000 0.992 161 D CA 1.656 55.650 54.000 -0.011 0.000 0.833 161 D CB -0.444 40.465 40.800 0.182 0.000 0.954 161 D HN 0.431 nan 8.370 nan 0.000 0.455 162 I N -0.472 120.036 120.570 -0.103 0.000 2.500 162 I HA -0.068 4.092 4.170 -0.016 0.000 0.252 162 I C 1.702 177.829 176.117 0.016 0.000 1.142 162 I CA 0.702 61.995 61.300 -0.012 0.000 1.451 162 I CB -0.204 37.786 38.000 -0.016 0.000 1.093 162 I HN 0.017 nan 8.210 nan 0.000 0.430 163 L N 0.423 121.522 121.223 -0.207 0.000 2.046 163 L HA -0.213 4.117 4.340 -0.016 0.000 0.208 163 L C 2.197 179.020 176.870 -0.078 0.000 1.077 163 L CA 1.978 56.698 54.840 -0.200 0.000 0.747 163 L CB -1.210 40.697 42.059 -0.252 0.000 0.896 163 L HN 0.292 nan 8.230 nan 0.000 0.432 164 D N -0.970 119.296 120.400 -0.222 0.000 2.084 164 D HA -0.187 4.443 4.640 -0.016 0.000 0.194 164 D C 2.203 178.495 176.300 -0.012 0.000 0.990 164 D CA 1.240 55.145 54.000 -0.158 0.000 0.826 164 D CB 0.069 40.637 40.800 -0.385 0.000 0.971 164 D HN 0.409 nan 8.370 nan 0.000 0.453 165 Q N -1.145 118.632 119.800 -0.040 0.000 2.084 165 Q HA -0.183 4.147 4.340 -0.016 0.000 0.202 165 Q C 2.199 178.208 176.000 0.015 0.000 0.978 165 Q CA 1.064 56.844 55.803 -0.038 0.000 0.844 165 Q CB -0.421 28.255 28.738 -0.103 0.000 0.898 165 Q HN 0.448 nan 8.270 nan 0.000 0.426 166 Y N 0.598 120.925 120.300 0.045 0.000 2.151 166 Y HA -0.285 4.255 4.550 -0.017 0.000 0.284 166 Y C 2.385 178.407 175.900 0.205 0.000 1.166 166 Y CA 1.892 60.052 58.100 0.100 0.000 1.163 166 Y CB -0.344 38.117 38.460 0.001 0.000 0.974 166 Y HN 0.337 nan 8.280 nan 0.000 0.511 167 H N -0.605 118.566 119.070 0.168 0.000 2.423 167 H HA -0.135 4.411 4.556 -0.017 0.000 0.297 167 H C 2.126 177.514 175.328 0.100 0.000 1.075 167 H CA 1.295 57.411 56.048 0.113 0.000 1.342 167 H CB -0.082 29.710 29.762 0.051 0.000 1.395 167 H HN 0.321 nan 8.280 nan 0.000 0.530 168 I N -0.080 120.527 120.570 0.061 0.000 2.315 168 I HA -0.261 3.899 4.170 -0.016 0.000 0.248 168 I C 2.093 178.257 176.117 0.079 0.000 1.117 168 I CA 0.818 62.118 61.300 0.000 0.000 1.404 168 I CB -0.242 37.761 38.000 0.005 0.000 1.071 168 I HN 0.218 nan 8.210 nan 0.000 0.419 169 F N 1.245 121.193 119.950 -0.003 0.000 2.234 169 F HA -0.063 4.454 4.527 -0.017 0.000 0.296 169 F C 1.260 177.095 175.800 0.059 0.000 1.089 169 F CA 0.929 58.949 58.000 0.034 0.000 1.343 169 F CB 0.355 39.361 39.000 0.010 0.000 1.040 169 F HN -0.086 nan 8.300 nan 0.000 0.498 170 E N 0.058 120.375 120.200 0.196 0.000 2.580 170 E HA 0.281 4.622 4.350 -0.016 0.000 0.248 170 E C -2.209 174.484 176.600 0.154 0.000 1.018 170 E CA -2.989 53.493 56.400 0.137 0.000 0.775 170 E CB 0.900 30.747 29.700 0.246 0.000 1.378 170 E HN -0.069 nan 8.360 nan 0.000 0.401 171 P HA -0.150 nan 4.420 nan 0.000 0.219 171 P C 0.270 177.684 177.300 0.190 0.000 1.146 171 P CA 1.276 64.412 63.100 0.059 0.000 0.808 171 P CB 0.338 32.023 31.700 -0.024 0.000 0.779 172 K N -0.761 119.728 120.400 0.148 0.000 2.361 172 K HA -0.008 4.302 4.320 -0.016 0.000 0.196 172 K C 2.185 178.889 176.600 0.173 0.000 1.039 172 K CA 0.776 57.149 56.287 0.143 0.000 1.001 172 K CB -1.114 31.438 32.500 0.087 0.000 0.795 172 K HN 0.225 nan 8.250 nan 0.000 0.495 173 C N 0.723 120.151 119.300 0.214 0.000 2.400 173 C HA -0.162 4.288 4.460 -0.016 0.000 0.278 173 C C 1.785 176.912 174.990 0.229 0.000 1.183 173 C CA 0.669 59.821 59.018 0.223 0.000 1.837 173 C CB -0.848 27.039 27.740 0.244 0.000 2.129 173 C HN 0.311 nan 8.230 nan 0.000 0.485 174 L N 0.991 122.311 121.223 0.161 0.000 2.554 174 L HA 0.176 4.506 4.340 -0.016 0.000 0.225 174 L C 2.150 179.101 176.870 0.135 0.000 1.104 174 L CA 1.178 56.097 54.840 0.132 0.000 0.866 174 L CB -1.147 40.825 42.059 -0.145 0.000 1.047 174 L HN 0.331 nan 8.230 nan 0.000 0.468 175 D N 0.997 121.453 120.400 0.094 0.000 2.149 175 D HA -0.221 4.410 4.640 -0.016 0.000 0.194 175 D C 2.098 178.360 176.300 -0.064 0.000 1.001 175 D CA 1.665 55.682 54.000 0.029 0.000 0.849 175 D CB 0.081 40.899 40.800 0.029 0.000 0.939 175 D HN 0.299 nan 8.370 nan 0.000 0.449 176 A N -0.360 122.347 122.820 -0.187 0.000 2.172 176 A HA -0.031 4.279 4.320 -0.016 0.000 0.216 176 A C 0.408 177.472 177.584 -0.867 0.000 1.154 176 A CA 0.418 52.080 52.037 -0.625 0.000 0.701 176 A CB -0.363 18.047 19.000 -0.983 0.000 0.789 176 A HN 0.155 nan 8.150 nan 0.000 0.465 177 F N -1.036 118.914 119.950 0.001 0.000 2.686 177 F HA 0.339 4.857 4.527 -0.016 0.000 0.365 177 F C -1.919 173.881 175.800 0.001 0.000 1.196 177 F CA -2.368 55.633 58.000 0.002 0.000 1.198 177 F CB 1.131 40.136 39.000 0.008 0.000 1.454 177 F HN -0.059 nan 8.300 nan 0.000 0.539 178 P HA -0.295 nan 4.420 nan 0.000 0.216 178 P C 1.338 178.693 177.300 0.092 0.000 1.167 178 P CA 2.334 65.481 63.100 0.078 0.000 0.933 178 P CB 0.017 31.741 31.700 0.039 0.000 0.793 179 N N -0.620 118.134 118.700 0.091 0.000 2.184 179 N HA -0.178 4.552 4.740 -0.016 0.000 0.190 179 N C 1.821 177.391 175.510 0.100 0.000 1.011 179 N CA 0.995 54.088 53.050 0.072 0.000 0.867 179 N CB -1.019 37.491 38.487 0.038 0.000 0.993 179 N HN 0.117 nan 8.380 nan 0.000 0.433 180 L N 0.194 121.492 121.223 0.124 0.000 2.027 180 L HA -0.086 4.244 4.340 -0.016 0.000 0.206 180 L C 2.654 179.623 176.870 0.165 0.000 1.074 180 L CA 1.371 56.290 54.840 0.133 0.000 0.745 180 L CB -0.395 41.723 42.059 0.099 0.000 0.898 180 L HN 0.249 nan 8.230 nan 0.000 0.433 181 K N 0.023 120.488 120.400 0.108 0.000 2.032 181 K HA -0.210 4.100 4.320 -0.016 0.000 0.209 181 K C 1.661 178.326 176.600 0.109 0.000 1.048 181 K CA 1.882 58.214 56.287 0.074 0.000 0.927 181 K CB -0.080 32.450 32.500 0.051 0.000 0.712 181 K HN 0.275 nan 8.250 nan 0.000 0.441 182 D N -0.199 120.270 120.400 0.115 0.000 2.178 182 D HA -0.167 4.463 4.640 -0.016 0.000 0.201 182 D C 1.576 177.959 176.300 0.139 0.000 0.980 182 D CA 0.792 54.856 54.000 0.106 0.000 0.842 182 D CB -0.187 40.661 40.800 0.080 0.000 0.948 182 D HN 0.162 nan 8.370 nan 0.000 0.472 183 F N 1.323 121.304 119.950 0.052 0.000 2.113 183 F HA -0.077 4.440 4.527 -0.016 0.000 0.297 183 F C 2.009 177.929 175.800 0.200 0.000 1.103 183 F CA 0.964 59.016 58.000 0.087 0.000 1.248 183 F CB -0.301 38.723 39.000 0.040 0.000 0.999 183 F HN -0.150 nan 8.300 nan 0.000 0.475 184 L N 0.542 121.854 121.223 0.149 0.000 1.971 184 L HA -0.270 4.061 4.340 -0.016 0.000 0.215 184 L C 2.926 179.879 176.870 0.137 0.000 1.072 184 L CA 1.485 56.447 54.840 0.202 0.000 0.758 184 L CB -1.524 40.682 42.059 0.245 0.000 0.889 184 L HN 0.288 nan 8.230 nan 0.000 0.433 185 A N -0.016 122.867 122.820 0.104 0.000 1.909 185 A HA -0.344 3.966 4.320 -0.016 0.000 0.221 185 A C 2.444 180.019 177.584 -0.015 0.000 1.223 185 A CA 2.541 54.612 52.037 0.056 0.000 0.658 185 A CB -0.855 18.178 19.000 0.055 0.000 0.831 185 A HN 0.404 nan 8.150 nan 0.000 0.462 186 R N -2.083 118.389 120.500 -0.046 0.000 2.096 186 R HA -0.145 4.185 4.340 -0.016 0.000 0.235 186 R C 2.005 178.197 176.300 -0.181 0.000 1.127 186 R CA 1.713 57.758 56.100 -0.090 0.000 0.968 186 R CB -0.380 29.886 30.300 -0.058 0.000 0.861 186 R HN 0.586 nan 8.270 nan 0.000 0.440 187 F N 1.849 121.530 119.950 -0.449 0.000 2.084 187 F HA -0.126 4.393 4.527 -0.012 0.000 0.296 187 F C 1.699 177.233 175.800 -0.444 0.000 1.111 187 F CA 1.743 59.398 58.000 -0.575 0.000 1.224 187 F CB -0.188 38.333 39.000 -0.798 0.000 0.991 187 F HN 0.014 nan 8.300 nan 0.000 0.471 188 E N -0.288 119.751 120.200 -0.268 0.000 2.333 188 E HA -0.168 4.173 4.350 -0.016 0.000 0.200 188 E C 2.030 178.479 176.600 -0.252 0.000 1.010 188 E CA 0.852 57.109 56.400 -0.239 0.000 0.841 188 E CB -0.558 29.139 29.700 -0.006 0.000 0.757 188 E HN 0.573 nan 8.360 nan 0.000 0.508 189 G N -0.028 108.625 108.800 -0.244 0.000 3.088 189 G HA2 0.061 4.011 3.960 -0.016 0.000 0.217 189 G HA3 0.061 4.011 3.960 -0.016 0.000 0.217 189 G C 0.317 175.106 174.900 -0.186 0.000 1.159 189 G CA -0.402 44.596 45.100 -0.170 0.000 0.760 189 G HN -0.037 nan 8.290 nan 0.000 0.550 190 L N 0.847 121.881 121.223 -0.315 0.000 2.483 190 L HA 0.191 4.521 4.340 -0.016 0.000 0.275 190 L C 1.726 178.538 176.870 -0.096 0.000 1.220 190 L CA 0.087 54.806 54.840 -0.202 0.000 0.833 190 L CB 0.639 42.481 42.059 -0.361 0.000 1.102 190 L HN 0.176 nan 8.230 nan 0.000 0.490 191 K N 2.089 122.479 120.400 -0.017 0.000 2.032 191 K HA -0.289 4.021 4.320 -0.016 0.000 0.225 191 K C 1.118 177.685 176.600 -0.056 0.000 0.881 191 K CA 2.801 59.055 56.287 -0.056 0.000 1.002 191 K CB 0.046 32.474 32.500 -0.121 0.000 0.748 191 K HN 0.529 nan 8.250 nan 0.000 0.569 192 K N -0.174 120.198 120.400 -0.047 0.000 2.374 192 K HA 0.072 4.383 4.320 -0.016 0.000 0.196 192 K C 1.875 178.495 176.600 0.034 0.000 1.023 192 K CA 0.074 56.352 56.287 -0.015 0.000 1.103 192 K CB 0.402 32.883 32.500 -0.032 0.000 0.848 192 K HN 0.247 nan 8.250 nan 0.000 0.528 193 I N 1.407 121.971 120.570 -0.011 0.000 2.226 193 I HA -0.226 3.934 4.170 -0.016 0.000 0.245 193 I C 2.531 178.632 176.117 -0.026 0.000 1.100 193 I CA 1.338 62.629 61.300 -0.015 0.000 1.374 193 I CB -1.274 36.555 38.000 -0.285 0.000 1.057 193 I HN 0.118 nan 8.210 nan 0.000 0.413 194 S N 0.734 116.387 115.700 -0.078 0.000 2.382 194 S HA -0.125 4.335 4.470 -0.016 0.000 0.228 194 S C 2.239 176.798 174.600 -0.069 0.000 1.027 194 S CA 1.431 59.578 58.200 -0.090 0.000 0.991 194 S CB -0.127 63.025 63.200 -0.080 0.000 0.823 194 S HN 0.462 nan 8.310 nan 0.000 0.469 195 A N 0.460 123.272 122.820 -0.015 0.000 1.858 195 A HA -0.043 4.267 4.320 -0.016 0.000 0.216 195 A C 2.056 179.669 177.584 0.049 0.000 1.190 195 A CA 1.706 53.749 52.037 0.011 0.000 0.617 195 A CB -1.394 17.625 19.000 0.033 0.000 0.827 195 A HN 0.727 nan 8.150 nan 0.000 0.443 196 Y N 0.128 120.401 120.300 -0.044 0.000 2.128 196 Y HA -0.234 4.317 4.550 0.001 0.000 0.284 196 Y C 2.289 178.114 175.900 -0.124 0.000 1.154 196 Y CA 2.072 60.169 58.100 -0.004 0.000 1.149 196 Y CB -0.532 37.972 38.460 0.074 0.000 0.976 196 Y HN 0.302 nan 8.280 nan 0.000 0.505 197 M N -0.143 119.195 119.600 -0.436 0.000 2.267 197 M HA -0.243 4.227 4.480 -0.016 0.000 0.263 197 M C 1.800 177.694 176.300 -0.677 0.000 1.063 197 M CA 1.773 56.427 55.300 -1.077 0.000 1.090 197 M CB -0.134 31.986 32.600 -0.799 0.000 1.392 197 M HN 0.105 nan 8.290 nan 0.000 0.422 198 K N -0.298 119.917 120.400 -0.309 0.000 2.393 198 K HA 0.059 4.370 4.320 -0.016 0.000 0.193 198 K C 0.825 177.377 176.600 -0.081 0.000 1.026 198 K CA 0.094 56.284 56.287 -0.162 0.000 1.064 198 K CB 0.166 32.609 32.500 -0.096 0.000 0.833 198 K HN 0.355 nan 8.250 nan 0.000 0.521 199 S N 0.195 115.854 115.700 -0.068 0.000 2.608 199 S HA 0.004 4.464 4.470 -0.016 0.000 0.261 199 S C 1.239 175.870 174.600 0.051 0.000 1.314 199 S CA -0.192 58.024 58.200 0.026 0.000 0.992 199 S CB 1.422 64.696 63.200 0.124 0.000 0.935 199 S HN 0.188 nan 8.310 nan 0.000 0.564 200 S N 0.808 116.550 115.700 0.070 0.000 2.522 200 S HA 0.037 4.497 4.470 -0.016 0.000 0.227 200 S C 1.378 176.040 174.600 0.104 0.000 0.986 200 S CA 0.013 58.255 58.200 0.070 0.000 0.929 200 S CB -0.356 62.876 63.200 0.052 0.000 0.769 200 S HN 0.738 nan 8.310 nan 0.000 0.529 201 R N -0.173 120.426 120.500 0.165 0.000 2.240 201 R HA 0.312 4.642 4.340 -0.016 0.000 0.203 201 R C 0.093 176.551 176.300 0.264 0.000 1.011 201 R CA -0.074 56.176 56.100 0.251 0.000 1.007 201 R CB -0.826 29.719 30.300 0.408 0.000 0.911 201 R HN 0.487 nan 8.270 nan 0.000 0.468 202 Y N 0.846 121.098 120.300 -0.080 0.000 2.610 202 Y HA 0.160 4.698 4.550 -0.021 0.000 0.332 202 Y C -0.079 175.810 175.900 -0.018 0.000 1.201 202 Y CA -0.331 57.628 58.100 -0.236 0.000 1.465 202 Y CB 0.586 38.795 38.460 -0.418 0.000 1.283 202 Y HN -0.075 nan 8.280 nan 0.000 0.563 203 L N 5.524 126.583 121.223 -0.274 0.000 2.481 203 L HA 0.311 4.641 4.340 -0.016 0.000 0.255 203 L C 0.274 176.979 176.870 -0.276 0.000 1.192 203 L CA 0.346 55.102 54.840 -0.140 0.000 0.924 203 L CB 0.632 42.692 42.059 0.002 0.000 1.179 203 L HN 0.724 nan 8.230 nan 0.000 0.491 204 S N 0.736 116.265 115.700 -0.284 0.000 2.414 204 S HA 0.097 4.557 4.470 -0.016 0.000 0.227 204 S C 0.803 175.301 174.600 -0.170 0.000 1.022 204 S CA 1.099 59.141 58.200 -0.263 0.000 0.958 204 S CB 0.047 63.242 63.200 -0.008 0.000 0.797 204 S HN 0.808 nan 8.310 nan 0.000 0.493 205 T N 0.388 114.884 114.554 -0.098 0.000 2.853 205 T HA 0.591 4.932 4.350 -0.016 0.000 0.311 205 T C -3.364 171.310 174.700 -0.044 0.000 1.307 205 T CA -1.786 60.266 62.100 -0.080 0.000 1.019 205 T CB 1.728 70.566 68.868 -0.049 0.000 1.264 205 T HN -0.154 nan 8.240 nan 0.000 0.497 206 P HA 0.444 nan 4.420 nan 0.000 0.277 206 P C 0.796 178.021 177.300 -0.125 0.000 1.240 206 P CA -0.604 62.462 63.100 -0.057 0.000 0.798 206 P CB 0.817 32.513 31.700 -0.006 0.000 0.979 207 I N -0.436 119.974 120.570 -0.266 0.000 2.406 207 I HA -0.064 4.096 4.170 -0.016 0.000 0.249 207 I C 0.718 176.466 176.117 -0.615 0.000 1.122 207 I CA 1.156 62.134 61.300 -0.537 0.000 1.431 207 I CB -0.259 37.205 38.000 -0.895 0.000 1.087 207 I HN 0.161 nan 8.210 nan 0.000 0.424 208 F N 0.017 120.002 119.950 0.058 0.000 2.572 208 F HA 0.377 4.895 4.527 -0.015 0.000 0.342 208 F C 0.943 176.794 175.800 0.086 0.000 1.064 208 F CA -1.445 56.613 58.000 0.097 0.000 1.008 208 F CB 0.590 39.616 39.000 0.043 0.000 1.303 208 F HN -0.238 nan 8.300 nan 0.000 0.492 209 S N 0.912 116.829 115.700 0.362 0.000 2.593 209 S HA 0.174 4.634 4.470 -0.016 0.000 0.269 209 S C 1.226 175.936 174.600 0.183 0.000 1.334 209 S CA -0.680 57.664 58.200 0.240 0.000 1.015 209 S CB 0.952 64.311 63.200 0.266 0.000 0.912 209 S HN 0.526 nan 8.310 nan 0.000 0.541 210 K N 0.774 121.282 120.400 0.180 0.000 2.049 210 K HA -0.151 4.159 4.320 -0.016 0.000 0.219 210 K C 1.926 178.594 176.600 0.113 0.000 1.056 210 K CA 1.462 57.862 56.287 0.188 0.000 0.946 210 K CB -1.245 31.482 32.500 0.377 0.000 0.723 210 K HN 0.628 nan 8.250 nan 0.000 0.453 211 L N 0.740 121.998 121.223 0.060 0.000 2.064 211 L HA -0.251 4.080 4.340 -0.016 0.000 0.216 211 L C 1.804 178.596 176.870 -0.130 0.000 1.077 211 L CA 1.938 56.727 54.840 -0.085 0.000 0.766 211 L CB -1.624 40.356 42.059 -0.132 0.000 0.890 211 L HN 0.311 nan 8.230 nan 0.000 0.435 212 A N -0.891 121.755 122.820 -0.290 0.000 3.107 212 A HA -0.159 4.152 4.320 -0.016 0.000 1.016 212 A C 0.682 177.926 177.584 -0.567 0.000 1.249 212 A CA 1.788 53.334 52.037 -0.818 0.000 3.427 212 A CB -0.280 18.295 19.000 -0.708 0.000 1.708 212 A HN 0.641 nan 8.150 nan 0.000 1.040 216 N N 1.302 120.031 118.700 0.049 0.000 2.234 216 N HA 0.356 5.087 4.740 -0.016 0.000 0.227 216 N C -0.246 175.283 175.510 0.032 0.000 1.151 216 N CA -0.487 52.589 53.050 0.043 0.000 0.865 216 N CB 0.458 38.949 38.487 0.007 0.000 1.066 216 N HN 0.321 nan 8.380 nan 0.000 0.515 217 K N 0.000 120.410 120.400 0.017 0.000 2.780 217 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 217 K CA 0.000 56.294 56.287 0.012 0.000 0.838 217 K CB 0.000 32.506 32.500 0.011 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543