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 3jvu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDITELLAFS AKQGASDLHL SAGLPPMIRV DGDVRRINLP PLEHKQVHAL DATA SEQUENCE IYDIMNDKQR KDFEEFLETD FSFEVPGVAR FRVNAFNQNR GAGAVFRTIP DATA SEQUENCE SKVLTMEELG MGEVFKRVSD VPRGLVLVTG PTGSGKSTTL AAMLDYLNNT DATA SEQUENCE KYHHILTIED PIEFVHESKK CLVNQREVHR DTLGFSEALR SALREDPDII DATA SEQUENCE LVGEMRDLET IRLALTAAET GHLVFGTLHT TSAAKTIDRV VDVFPAEEKA DATA SEQUENCE MVRSMLSESL QSVISQTLIK KIXXXRVAAH EIMIGTPAIR NLIXXDKVAQ DATA SEQUENCE MYSAIQTGGS LGMQTLDMCL KG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.050 0.000 1.140 1 M CA 0.000 55.273 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 D N 3.236 123.606 120.400 -0.050 0.000 2.525 2 D HA 0.408 5.048 4.640 0.001 0.000 0.249 2 D C 0.561 176.808 176.300 -0.089 0.000 1.072 2 D CA -0.766 53.199 54.000 -0.057 0.000 1.067 2 D CB 1.096 41.878 40.800 -0.030 0.000 1.282 2 D HN 0.850 nan 8.370 nan 0.000 0.587 3 I N -0.317 120.179 120.570 -0.123 0.000 2.614 3 I HA -0.226 3.945 4.170 0.001 0.000 0.258 3 I C 1.484 177.488 176.117 -0.189 0.000 1.189 3 I CA 1.052 62.218 61.300 -0.222 0.000 1.462 3 I CB 0.068 37.869 38.000 -0.331 0.000 1.092 3 I HN 0.368 nan 8.210 nan 0.000 0.442 4 T N 0.692 115.212 114.554 -0.056 0.000 2.668 4 T HA -0.194 4.156 4.350 0.001 0.000 0.262 4 T C 1.574 176.273 174.700 -0.001 0.000 1.045 4 T CA 1.783 63.895 62.100 0.021 0.000 1.152 4 T CB -0.198 68.722 68.868 0.087 0.000 0.864 4 T HN 0.445 nan 8.240 nan 0.000 0.419 5 E N 0.772 120.968 120.200 -0.006 0.000 2.086 5 E HA -0.180 4.171 4.350 0.001 0.000 0.205 5 E C 2.217 178.826 176.600 0.016 0.000 1.027 5 E CA 1.253 57.657 56.400 0.007 0.000 0.830 5 E CB -0.416 29.270 29.700 -0.022 0.000 0.751 5 E HN 0.386 nan 8.360 nan 0.000 0.456 6 L N 0.528 121.719 121.223 -0.054 0.000 1.955 6 L HA -0.259 4.081 4.340 0.001 0.000 0.213 6 L C 2.601 179.450 176.870 -0.035 0.000 1.072 6 L CA 1.211 56.017 54.840 -0.057 0.000 0.755 6 L CB -0.559 41.396 42.059 -0.173 0.000 0.888 6 L HN 0.220 nan 8.230 nan 0.000 0.432 7 L N -0.472 120.634 121.223 -0.194 0.000 1.990 7 L HA -0.294 4.046 4.340 0.001 0.000 0.213 7 L C 2.922 179.814 176.870 0.037 0.000 1.072 7 L CA 1.476 56.165 54.840 -0.253 0.000 0.755 7 L CB -0.943 40.833 42.059 -0.472 0.000 0.889 7 L HN 0.330 nan 8.230 nan 0.000 0.432 8 A N 0.023 122.894 122.820 0.086 0.000 1.884 8 A HA -0.329 3.991 4.320 0.001 0.000 0.219 8 A C 2.212 179.873 177.584 0.129 0.000 1.197 8 A CA 2.233 54.347 52.037 0.128 0.000 0.637 8 A CB -1.125 17.941 19.000 0.111 0.000 0.827 8 A HN 0.452 nan 8.150 nan 0.000 0.450 9 F N 1.042 120.993 119.950 0.002 0.000 2.126 9 F HA -0.188 4.339 4.527 0.000 0.000 0.299 9 F C 2.618 178.428 175.800 0.016 0.000 1.096 9 F CA 1.864 59.865 58.000 0.002 0.000 1.255 9 F CB -0.260 38.729 39.000 -0.019 0.000 0.997 9 F HN 0.219 nan 8.300 nan 0.000 0.479 10 S N 0.575 116.283 115.700 0.014 0.000 2.369 10 S HA -0.322 4.148 4.470 0.001 0.000 0.225 10 S C 2.295 176.851 174.600 -0.073 0.000 1.043 10 S CA 1.497 59.671 58.200 -0.042 0.000 1.074 10 S CB -1.103 62.135 63.200 0.063 0.000 0.962 10 S HN 0.586 nan 8.310 nan 0.000 0.433 11 A N 1.526 124.365 122.820 0.031 0.000 1.859 11 A HA -0.224 4.097 4.320 0.001 0.000 0.217 11 A C 2.005 179.548 177.584 -0.067 0.000 1.198 11 A CA 2.121 54.171 52.037 0.022 0.000 0.629 11 A CB -0.749 18.298 19.000 0.078 0.000 0.830 11 A HN 0.498 nan 8.150 nan 0.000 0.446 12 K N -0.955 119.380 120.400 -0.108 0.000 2.362 12 K HA -0.179 4.141 4.320 0.001 0.000 0.202 12 K C 1.331 177.796 176.600 -0.225 0.000 1.045 12 K CA 1.384 57.586 56.287 -0.142 0.000 0.936 12 K CB -0.036 32.386 32.500 -0.131 0.000 0.747 12 K HN 0.462 nan 8.250 nan 0.000 0.467 13 Q N -1.030 118.578 119.800 -0.320 0.000 2.319 13 Q HA 0.079 4.419 4.340 0.001 0.000 0.202 13 Q C 0.927 176.842 176.000 -0.141 0.000 0.896 13 Q CA 0.804 56.427 55.803 -0.299 0.000 0.942 13 Q CB 1.069 29.532 28.738 -0.458 0.000 1.083 13 Q HN 0.534 nan 8.270 nan 0.000 0.510 14 G N 1.176 109.919 108.800 -0.096 0.000 2.153 14 G HA2 -0.307 3.654 3.960 0.001 0.000 0.252 14 G HA3 -0.307 3.654 3.960 0.001 0.000 0.252 14 G C 0.371 175.258 174.900 -0.021 0.000 0.994 14 G CA 0.261 45.334 45.100 -0.045 0.000 0.698 14 G HN 0.567 nan 8.290 nan 0.000 0.521 15 A N 0.242 123.049 122.820 -0.021 0.000 2.511 15 A HA 0.659 4.979 4.320 0.001 0.000 0.242 15 A C 1.657 179.274 177.584 0.055 0.000 1.069 15 A CA 1.208 53.259 52.037 0.023 0.000 0.763 15 A CB 0.379 19.401 19.000 0.036 0.000 1.001 15 A HN 1.698 nan 8.150 nan 0.000 0.498 16 S N 1.167 116.903 115.700 0.059 0.000 2.439 16 S HA 0.069 4.540 4.470 0.001 0.000 0.224 16 S C 0.220 174.876 174.600 0.094 0.000 1.029 16 S CA 0.710 58.947 58.200 0.062 0.000 0.946 16 S CB -0.012 63.214 63.200 0.044 0.000 0.797 16 S HN 0.705 nan 8.310 nan 0.000 0.504 17 D N 0.633 121.096 120.400 0.106 0.000 2.819 17 D HA 0.465 5.106 4.640 0.001 0.000 0.232 17 D C -1.683 174.679 176.300 0.103 0.000 1.160 17 D CA -0.519 53.538 54.000 0.095 0.000 0.858 17 D CB 2.341 43.169 40.800 0.047 0.000 1.610 17 D HN 0.204 nan 8.370 nan 0.000 0.481 18 L N 1.939 123.203 121.223 0.069 0.000 2.296 18 L HA 0.328 4.669 4.340 0.001 0.000 0.286 18 L C -1.058 175.833 176.870 0.035 0.000 1.023 18 L CA -0.238 54.631 54.840 0.048 0.000 0.812 18 L CB 1.140 43.134 42.059 -0.108 0.000 1.223 18 L HN 0.325 nan 8.230 nan 0.000 0.421 19 H N 5.798 124.946 119.070 0.130 0.000 2.481 19 H HA 0.461 5.018 4.556 0.001 0.000 0.333 19 H C -1.200 174.198 175.328 0.116 0.000 1.066 19 H CA -0.669 55.473 56.048 0.155 0.000 1.209 19 H CB 2.047 31.885 29.762 0.127 0.000 1.445 19 H HN 0.368 nan 8.280 nan 0.000 0.488 20 L N 2.151 123.513 121.223 0.232 0.000 2.313 20 L HA 0.294 4.634 4.340 0.001 0.000 0.283 20 L C 0.200 177.140 176.870 0.116 0.000 1.013 20 L CA -0.191 54.725 54.840 0.127 0.000 0.816 20 L CB 1.684 43.790 42.059 0.079 0.000 1.236 20 L HN 0.471 nan 8.230 nan 0.000 0.419 21 S N 2.364 118.122 115.700 0.096 0.000 2.776 21 S HA 0.747 5.218 4.470 0.001 0.000 0.284 21 S C -0.392 174.253 174.600 0.075 0.000 1.160 21 S CA -0.589 57.669 58.200 0.095 0.000 1.051 21 S CB 1.041 64.329 63.200 0.146 0.000 1.037 21 S HN 0.798 nan 8.310 nan 0.000 0.485 22 A N 2.775 125.642 122.820 0.078 0.000 2.573 22 A HA 0.473 4.793 4.320 0.001 0.000 0.250 22 A C 1.532 179.168 177.584 0.087 0.000 1.049 22 A CA 0.942 53.041 52.037 0.103 0.000 0.767 22 A CB -1.002 18.120 19.000 0.203 0.000 0.965 22 A HN 2.156 nan 8.150 nan 0.000 0.514 23 G N 1.107 109.948 108.800 0.068 0.000 2.231 23 G HA2 -0.132 3.828 3.960 0.001 0.000 0.206 23 G HA3 -0.132 3.828 3.960 0.001 0.000 0.206 23 G C -0.128 174.797 174.900 0.042 0.000 0.996 23 G CA 0.130 45.262 45.100 0.053 0.000 0.645 23 G HN 1.026 nan 8.290 nan 0.000 0.498 24 L N 1.426 122.675 121.223 0.043 0.000 2.393 24 L HA 0.603 4.943 4.340 0.001 0.000 0.260 24 L C -2.186 174.701 176.870 0.030 0.000 1.002 24 L CA -2.610 52.251 54.840 0.035 0.000 0.818 24 L CB 2.670 44.754 42.059 0.042 0.000 1.369 24 L HN -0.128 nan 8.230 nan 0.000 0.412 25 P HA 0.103 nan 4.420 nan 0.000 0.270 25 P C -2.669 174.646 177.300 0.024 0.000 1.223 25 P CA -1.141 61.965 63.100 0.010 0.000 0.785 25 P CB -0.525 31.177 31.700 0.003 0.000 0.923 26 P HA 0.082 nan 4.420 nan 0.000 0.266 26 P C -0.479 176.857 177.300 0.061 0.000 1.195 26 P CA 0.824 63.943 63.100 0.031 0.000 0.768 26 P CB 0.305 31.998 31.700 -0.011 0.000 0.838 27 M N 2.813 122.476 119.600 0.105 0.000 2.572 27 M HA 0.590 5.070 4.480 0.001 0.000 0.299 27 M C 0.074 176.473 176.300 0.166 0.000 1.205 27 M CA -1.001 54.370 55.300 0.118 0.000 0.876 27 M CB 2.534 35.190 32.600 0.092 0.000 1.728 27 M HN 0.230 nan 8.290 nan 0.000 0.458 28 I N -1.186 119.473 120.570 0.149 0.000 2.646 28 I HA 0.693 4.863 4.170 0.001 0.000 0.299 28 I C -0.855 175.347 176.117 0.142 0.000 1.036 28 I CA -0.936 60.456 61.300 0.155 0.000 1.074 28 I CB 2.074 40.145 38.000 0.118 0.000 1.258 28 I HN 0.780 nan 8.210 nan 0.000 0.430 29 R N 4.236 124.833 120.500 0.163 0.000 2.221 29 R HA 0.696 5.036 4.340 0.001 0.000 0.327 29 R C -1.634 174.711 176.300 0.074 0.000 1.033 29 R CA -0.376 55.795 56.100 0.118 0.000 0.887 29 R CB 1.330 31.715 30.300 0.142 0.000 1.057 29 R HN 0.691 nan 8.270 nan 0.000 0.455 30 V N 4.736 124.680 119.914 0.050 0.000 2.638 30 V HA 0.149 4.270 4.120 0.001 0.000 0.306 30 V C -0.532 175.575 176.094 0.022 0.000 1.052 30 V CA -0.705 61.613 62.300 0.029 0.000 0.885 30 V CB 1.924 33.756 31.823 0.015 0.000 0.999 30 V HN 0.956 nan 8.190 nan 0.000 0.424 31 D N 4.022 124.431 120.400 0.016 0.000 2.737 31 D HA -0.212 4.429 4.640 0.001 0.000 0.233 31 D C 1.307 177.616 176.300 0.014 0.000 1.155 31 D CA 1.966 55.973 54.000 0.012 0.000 0.667 31 D CB -0.985 39.820 40.800 0.008 0.000 1.060 31 D HN 1.456 nan 8.370 nan 0.000 0.427 32 G N -0.970 107.843 108.800 0.021 0.000 2.268 32 G HA2 -0.291 3.670 3.960 0.001 0.000 0.240 32 G HA3 -0.291 3.670 3.960 0.001 0.000 0.240 32 G C -0.006 174.908 174.900 0.023 0.000 1.010 32 G CA 0.295 45.407 45.100 0.021 0.000 0.618 32 G HN 0.441 nan 8.290 nan 0.000 0.516 33 D N 0.062 120.475 120.400 0.023 0.000 2.225 33 D HA 0.591 5.231 4.640 0.001 0.000 0.249 33 D C -0.007 176.312 176.300 0.032 0.000 1.052 33 D CA -0.197 53.815 54.000 0.021 0.000 0.909 33 D CB 2.046 42.857 40.800 0.017 0.000 1.186 33 D HN 0.151 nan 8.370 nan 0.000 0.431 34 V N 2.986 122.912 119.914 0.020 0.000 2.384 34 V HA 0.458 4.578 4.120 0.001 0.000 0.287 34 V C -0.092 176.014 176.094 0.020 0.000 1.020 34 V CA -0.403 61.911 62.300 0.023 0.000 0.850 34 V CB 1.006 32.807 31.823 -0.036 0.000 0.987 34 V HN 0.381 nan 8.190 nan 0.000 0.436 35 R N 3.763 124.290 120.500 0.045 0.000 2.651 35 R HA 0.572 4.912 4.340 0.001 0.000 0.278 35 R C -0.776 175.559 176.300 0.058 0.000 1.010 35 R CA -1.050 55.076 56.100 0.043 0.000 0.896 35 R CB 2.731 33.056 30.300 0.041 0.000 1.211 35 R HN 0.622 nan 8.270 nan 0.000 0.456 36 R N 1.915 122.441 120.500 0.045 0.000 2.537 36 R HA 0.223 4.563 4.340 0.001 0.000 0.280 36 R C 0.298 176.631 176.300 0.056 0.000 1.058 36 R CA 0.004 56.131 56.100 0.045 0.000 1.057 36 R CB 0.346 30.663 30.300 0.028 0.000 0.973 36 R HN 0.392 nan 8.270 nan 0.000 0.438 37 I N 1.751 122.355 120.570 0.057 0.000 2.720 37 I HA -0.049 4.121 4.170 0.001 0.000 0.287 37 I C 0.898 177.009 176.117 -0.009 0.000 1.090 37 I CA -0.304 61.023 61.300 0.044 0.000 1.384 37 I CB 0.512 38.521 38.000 0.014 0.000 1.420 37 I HN 0.530 nan 8.210 nan 0.000 0.575 38 N N 6.232 124.912 118.700 -0.033 0.000 2.971 38 N HA 0.295 5.035 4.740 0.001 0.000 0.294 38 N C -1.194 174.275 175.510 -0.067 0.000 1.210 38 N CA 0.296 53.323 53.050 -0.038 0.000 1.157 38 N CB -0.573 37.895 38.487 -0.030 0.000 1.450 38 N HN 0.407 nan 8.380 nan 0.000 0.527 39 L N 0.996 122.185 121.223 -0.057 0.000 2.415 39 L HA 0.597 4.937 4.340 0.001 0.000 0.256 39 L C -2.258 174.589 176.870 -0.038 0.000 1.010 39 L CA -2.178 52.624 54.840 -0.064 0.000 0.826 39 L CB 2.171 44.177 42.059 -0.089 0.000 1.405 39 L HN 0.104 nan 8.230 nan 0.000 0.410 40 P HA 0.218 nan 4.420 nan 0.000 0.272 40 P C -2.572 174.720 177.300 -0.014 0.000 1.223 40 P CA -1.106 61.981 63.100 -0.021 0.000 0.784 40 P CB -0.243 31.444 31.700 -0.021 0.000 0.923 41 P HA 0.062 nan 4.420 nan 0.000 0.267 41 P C -0.582 176.720 177.300 0.005 0.000 1.200 41 P CA 0.439 63.542 63.100 0.005 0.000 0.772 41 P CB 0.311 32.018 31.700 0.011 0.000 0.855 42 L N 2.953 124.181 121.223 0.009 0.000 2.261 42 L HA 0.230 4.570 4.340 0.001 0.000 0.289 42 L C 1.027 177.914 176.870 0.027 0.000 1.059 42 L CA -0.362 54.483 54.840 0.008 0.000 0.816 42 L CB 0.172 42.230 42.059 -0.002 0.000 1.191 42 L HN 0.377 nan 8.230 nan 0.000 0.431 43 E N 0.797 121.014 120.200 0.029 0.000 2.422 43 E HA -0.089 4.262 4.350 0.001 0.000 0.260 43 E C 0.644 177.290 176.600 0.076 0.000 1.108 43 E CA -0.104 56.329 56.400 0.055 0.000 0.943 43 E CB 0.946 30.673 29.700 0.045 0.000 0.961 43 E HN 0.436 nan 8.360 nan 0.000 0.443 44 H N 2.764 121.850 119.070 0.027 0.000 2.267 44 H HA -0.217 4.339 4.556 0.001 0.000 0.291 44 H C 1.442 176.808 175.328 0.063 0.000 1.094 44 H CA 2.477 58.551 56.048 0.043 0.000 1.227 44 H CB 0.204 29.984 29.762 0.030 0.000 1.351 44 H HN 0.406 nan 8.280 nan 0.000 0.483 45 K N -0.175 120.189 120.400 -0.059 0.000 2.052 45 K HA -0.307 4.013 4.320 0.001 0.000 0.215 45 K C 2.420 178.980 176.600 -0.067 0.000 1.053 45 K CA 2.315 58.541 56.287 -0.102 0.000 0.934 45 K CB -0.277 32.215 32.500 -0.013 0.000 0.717 45 K HN 0.583 nan 8.250 nan 0.000 0.450 46 Q N 0.227 120.006 119.800 -0.036 0.000 1.993 46 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 46 Q C 2.367 178.346 176.000 -0.035 0.000 0.984 46 Q CA 1.916 57.705 55.803 -0.024 0.000 0.837 46 Q CB -0.463 28.264 28.738 -0.019 0.000 0.902 46 Q HN 0.383 nan 8.270 nan 0.000 0.423 47 V N -0.552 119.332 119.914 -0.050 0.000 2.332 47 V HA -0.302 3.818 4.120 0.001 0.000 0.248 47 V C 2.289 178.333 176.094 -0.085 0.000 1.055 47 V CA 2.362 64.625 62.300 -0.062 0.000 1.038 47 V CB -0.875 30.922 31.823 -0.043 0.000 0.651 47 V HN 0.502 nan 8.190 nan 0.000 0.450 48 H N 1.133 120.068 119.070 -0.225 0.000 2.353 48 H HA -0.092 4.464 4.556 0.001 0.000 0.300 48 H C 2.222 177.546 175.328 -0.005 0.000 1.090 48 H CA 2.281 58.228 56.048 -0.168 0.000 1.327 48 H CB -0.225 29.363 29.762 -0.289 0.000 1.383 48 H HN 0.582 nan 8.280 nan 0.000 0.508 49 A N 1.609 124.516 122.820 0.145 0.000 1.834 49 A HA -0.156 4.164 4.320 0.001 0.000 0.216 49 A C 2.931 180.512 177.584 -0.005 0.000 1.203 49 A CA 1.604 53.702 52.037 0.102 0.000 0.621 49 A CB -1.243 17.788 19.000 0.053 0.000 0.841 49 A HN 0.435 nan 8.150 nan 0.000 0.446 50 L N -0.566 120.628 121.223 -0.048 0.000 2.054 50 L HA -0.314 4.026 4.340 0.001 0.000 0.220 50 L C 2.574 179.364 176.870 -0.133 0.000 1.081 50 L CA 1.905 56.691 54.840 -0.090 0.000 0.780 50 L CB -0.639 41.359 42.059 -0.102 0.000 0.893 50 L HN 0.473 nan 8.230 nan 0.000 0.438 51 I N -1.970 118.482 120.570 -0.198 0.000 2.110 51 I HA -0.325 3.845 4.170 0.001 0.000 0.236 51 I C 2.440 178.339 176.117 -0.363 0.000 1.068 51 I CA 1.491 62.602 61.300 -0.316 0.000 1.333 51 I CB -0.497 37.169 38.000 -0.556 0.000 1.054 51 I HN 0.098 nan 8.210 nan 0.000 0.402 52 Y N 1.408 121.489 120.300 -0.365 0.000 2.181 52 Y HA -0.326 4.224 4.550 0.001 0.000 0.284 52 Y C 2.353 178.144 175.900 -0.182 0.000 1.179 52 Y CA 1.599 59.522 58.100 -0.295 0.000 1.179 52 Y CB -0.728 37.570 38.460 -0.269 0.000 0.973 52 Y HN 0.286 nan 8.280 nan 0.000 0.519 53 D N 0.153 120.546 120.400 -0.011 0.000 2.265 53 D HA -0.150 4.491 4.640 0.001 0.000 0.208 53 D C 1.593 177.877 176.300 -0.026 0.000 0.977 53 D CA 1.760 55.753 54.000 -0.012 0.000 0.871 53 D CB -0.197 40.590 40.800 -0.021 0.000 0.925 53 D HN 0.605 nan 8.370 nan 0.000 0.485 54 I N -3.824 116.693 120.570 -0.089 0.000 4.081 54 I HA 0.237 4.407 4.170 0.001 0.000 0.333 54 I C 0.337 176.372 176.117 -0.138 0.000 1.413 54 I CA -0.319 60.947 61.300 -0.056 0.000 1.110 54 I CB 0.158 37.981 38.000 -0.296 0.000 1.082 54 I HN -0.288 nan 8.210 nan 0.000 0.402 55 M N 2.055 121.499 119.600 -0.261 0.000 2.573 55 M HA 0.399 4.879 4.480 0.001 0.000 0.309 55 M C -0.399 175.765 176.300 -0.227 0.000 1.202 55 M CA -0.622 54.402 55.300 -0.460 0.000 0.975 55 M CB 1.254 33.533 32.600 -0.535 0.000 1.600 55 M HN 0.213 nan 8.290 nan 0.000 0.479 56 N N -0.748 117.810 118.700 -0.237 0.000 2.592 56 N HA 0.327 5.067 4.740 0.001 0.000 0.292 56 N C -0.387 175.084 175.510 -0.065 0.000 1.260 56 N CA -0.686 52.300 53.050 -0.107 0.000 0.910 56 N CB 0.242 38.675 38.487 -0.090 0.000 1.257 56 N HN 0.435 nan 8.380 nan 0.000 0.569 57 D N 0.256 120.644 120.400 -0.020 0.000 2.205 57 D HA -0.234 4.406 4.640 0.001 0.000 0.190 57 D C 1.385 177.695 176.300 0.018 0.000 1.002 57 D CA 1.852 55.859 54.000 0.013 0.000 0.848 57 D CB -0.266 40.542 40.800 0.015 0.000 0.975 57 D HN 0.678 nan 8.370 nan 0.000 0.449 58 K N 0.119 120.519 120.400 0.001 0.000 2.030 58 K HA -0.302 4.018 4.320 0.001 0.000 0.222 58 K C 2.265 178.877 176.600 0.020 0.000 1.056 58 K CA 2.117 58.411 56.287 0.012 0.000 0.957 58 K CB -0.170 32.322 32.500 -0.013 0.000 0.727 58 K HN 0.210 nan 8.250 nan 0.000 0.452 59 Q N -0.276 119.492 119.800 -0.053 0.000 2.077 59 Q HA -0.211 4.129 4.340 0.001 0.000 0.206 59 Q C 2.249 178.257 176.000 0.012 0.000 0.989 59 Q CA 1.809 57.563 55.803 -0.082 0.000 0.853 59 Q CB -0.199 28.318 28.738 -0.368 0.000 0.907 59 Q HN 0.286 nan 8.270 nan 0.000 0.418 60 R N 0.716 121.226 120.500 0.016 0.000 2.120 60 R HA -0.104 4.237 4.340 0.001 0.000 0.234 60 R C 2.165 178.623 176.300 0.264 0.000 1.123 60 R CA 1.183 57.392 56.100 0.182 0.000 0.975 60 R CB -0.069 30.387 30.300 0.261 0.000 0.866 60 R HN 0.223 nan 8.270 nan 0.000 0.446 61 K N 0.330 120.837 120.400 0.179 0.000 2.001 61 K HA -0.120 4.200 4.320 0.001 0.000 0.208 61 K C 1.638 178.387 176.600 0.248 0.000 1.048 61 K CA 1.548 57.943 56.287 0.180 0.000 0.932 61 K CB -0.072 32.507 32.500 0.132 0.000 0.715 61 K HN 0.116 nan 8.250 nan 0.000 0.437 62 D N 0.958 121.527 120.400 0.282 0.000 2.120 62 D HA -0.218 4.423 4.640 0.001 0.000 0.191 62 D C 1.714 178.272 176.300 0.431 0.000 0.994 62 D CA 1.136 55.396 54.000 0.434 0.000 0.838 62 D CB -0.724 40.204 40.800 0.213 0.000 0.976 62 D HN 0.089 nan 8.370 nan 0.000 0.447 63 F N 1.699 121.754 119.950 0.175 0.000 2.106 63 F HA -0.298 4.230 4.527 0.000 0.000 0.299 63 F C 2.156 178.051 175.800 0.159 0.000 1.082 63 F CA 1.908 59.986 58.000 0.131 0.000 1.244 63 F CB 0.103 39.106 39.000 0.006 0.000 0.997 63 F HN 0.005 nan 8.300 nan 0.000 0.486 64 E N -0.623 119.700 120.200 0.206 0.000 2.170 64 E HA -0.142 4.209 4.350 0.001 0.000 0.191 64 E C 2.106 178.688 176.600 -0.030 0.000 0.981 64 E CA 0.881 57.329 56.400 0.080 0.000 0.830 64 E CB -0.214 29.605 29.700 0.199 0.000 0.775 64 E HN 0.577 nan 8.360 nan 0.000 0.470 65 E N -0.055 120.133 120.200 -0.019 0.000 2.072 65 E HA -0.085 4.266 4.350 0.001 0.000 0.190 65 E C 0.857 177.141 176.600 -0.528 0.000 0.982 65 E CA 0.880 57.081 56.400 -0.332 0.000 0.803 65 E CB 0.153 29.542 29.700 -0.518 0.000 0.755 65 E HN 0.232 nan 8.360 nan 0.000 0.453 66 F N -0.461 119.471 119.950 -0.029 0.000 2.683 66 F HA 0.287 4.815 4.527 0.000 0.000 0.306 66 F C 0.727 176.481 175.800 -0.077 0.000 1.102 66 F CA -0.145 57.836 58.000 -0.031 0.000 1.244 66 F CB 0.385 39.388 39.000 0.004 0.000 1.029 66 F HN -0.125 nan 8.300 nan 0.000 0.545 67 L N -0.001 121.184 121.223 -0.063 0.000 4.914 67 L HA -0.327 4.013 4.340 0.001 0.000 0.443 67 L C 0.075 176.806 176.870 -0.232 0.000 1.095 67 L CA 1.494 56.187 54.840 -0.245 0.000 0.975 67 L CB -1.984 40.008 42.059 -0.111 0.000 1.914 67 L HN 0.504 nan 8.230 nan 0.000 0.837 68 E N -1.858 118.344 120.200 0.004 0.000 2.407 68 E HA 0.734 5.084 4.350 0.001 0.000 0.279 68 E C -0.644 176.105 176.600 0.249 0.000 1.012 68 E CA -0.450 56.061 56.400 0.185 0.000 0.800 68 E CB 2.752 32.568 29.700 0.194 0.000 1.276 68 E HN -0.069 nan 8.360 nan 0.000 0.452 69 T N -0.015 114.714 114.554 0.290 0.000 2.830 69 T HA 0.297 4.647 4.350 0.001 0.000 0.322 69 T C -2.055 172.732 174.700 0.145 0.000 1.501 69 T CA -0.650 61.572 62.100 0.204 0.000 1.036 69 T CB 1.686 70.712 68.868 0.263 0.000 1.379 69 T HN 0.506 nan 8.240 nan 0.000 0.493 70 D N 1.624 122.080 120.400 0.094 0.000 2.433 70 D HA 0.784 5.424 4.640 0.001 0.000 0.236 70 D C -0.754 175.618 176.300 0.119 0.000 1.026 70 D CA 0.014 54.013 54.000 -0.001 0.000 0.884 70 D CB 1.966 42.745 40.800 -0.035 0.000 1.384 70 D HN 0.543 nan 8.370 nan 0.000 0.477 71 F N -1.648 118.267 119.950 -0.058 0.000 2.842 71 F HA 0.434 4.961 4.527 0.001 0.000 0.319 71 F C -0.985 174.820 175.800 0.009 0.000 1.159 71 F CA -1.121 56.860 58.000 -0.033 0.000 0.902 71 F CB 0.734 39.714 39.000 -0.032 0.000 1.311 71 F HN 0.198 nan 8.300 nan 0.000 0.453 72 S N 0.971 116.805 115.700 0.224 0.000 2.718 72 S HA 0.889 5.359 4.470 0.001 0.000 0.300 72 S C -1.369 173.500 174.600 0.449 0.000 1.117 72 S CA -0.566 57.740 58.200 0.177 0.000 1.002 72 S CB 2.256 65.531 63.200 0.124 0.000 1.092 72 S HN 1.320 nan 8.310 nan 0.000 0.542 73 F N 0.238 120.325 119.950 0.228 0.000 2.622 73 F HA 0.544 5.071 4.527 0.001 0.000 0.318 73 F C -1.088 174.890 175.800 0.296 0.000 1.135 73 F CA -0.470 57.711 58.000 0.303 0.000 1.015 73 F CB 1.597 40.832 39.000 0.391 0.000 1.275 73 F HN 0.899 nan 8.300 nan 0.000 0.457 74 E N 4.830 124.700 120.200 -0.549 0.000 2.183 74 E HA 0.622 4.973 4.350 0.001 0.000 0.271 74 E C -1.833 174.501 176.600 -0.443 0.000 0.919 74 E CA -0.863 55.346 56.400 -0.320 0.000 0.781 74 E CB 2.020 31.608 29.700 -0.186 0.000 1.140 74 E HN 0.534 nan 8.360 nan 0.000 0.402 75 V N 7.932 127.823 119.914 -0.039 0.000 2.318 75 V HA 0.178 4.298 4.120 0.001 0.000 0.271 75 V C -1.381 174.720 176.094 0.011 0.000 1.030 75 V CA -1.501 60.825 62.300 0.043 0.000 0.844 75 V CB 0.979 32.964 31.823 0.270 0.000 1.015 75 V HN 0.781 nan 8.190 nan 0.000 0.460 76 P HA -0.208 nan 4.420 nan 0.000 0.214 76 P C 1.549 178.845 177.300 -0.007 0.000 1.172 76 P CA 2.196 65.281 63.100 -0.026 0.000 0.925 76 P CB 0.211 31.900 31.700 -0.018 0.000 0.793 77 G N -1.143 107.663 108.800 0.010 0.000 2.448 77 G HA2 -0.033 3.928 3.960 0.001 0.000 0.218 77 G HA3 -0.033 3.928 3.960 0.001 0.000 0.218 77 G C 1.574 176.483 174.900 0.014 0.000 1.135 77 G CA 0.596 45.703 45.100 0.012 0.000 0.784 77 G HN 0.232 nan 8.290 nan 0.000 0.543 78 V N 0.204 120.137 119.914 0.032 0.000 2.423 78 V HA 0.626 4.746 4.120 0.001 0.000 0.233 78 V C 1.063 177.152 176.094 -0.008 0.000 1.067 78 V CA 1.374 63.701 62.300 0.045 0.000 1.073 78 V CB -0.312 31.583 31.823 0.120 0.000 0.715 78 V HN 0.594 nan 8.190 nan 0.000 0.485 79 A N -0.800 122.002 122.820 -0.029 0.000 2.515 79 A HA 0.650 4.971 4.320 0.001 0.000 0.292 79 A C -1.196 176.190 177.584 -0.329 0.000 1.065 79 A CA -0.844 51.058 52.037 -0.225 0.000 0.641 79 A CB 0.876 19.652 19.000 -0.373 0.000 1.306 79 A HN 0.265 nan 8.150 nan 0.000 0.441 80 R N -0.459 119.799 120.500 -0.403 0.000 2.536 80 R HA 0.715 5.056 4.340 0.001 0.000 0.279 80 R C -1.644 174.352 176.300 -0.506 0.000 1.001 80 R CA -0.133 55.810 56.100 -0.261 0.000 1.027 80 R CB 0.812 31.029 30.300 -0.139 0.000 1.096 80 R HN 0.485 nan 8.270 nan 0.000 0.502 81 F N 0.280 120.301 119.950 0.118 0.000 2.540 81 F HA 0.424 4.951 4.527 0.001 0.000 0.317 81 F C 0.637 176.461 175.800 0.041 0.000 1.104 81 F CA -0.988 57.089 58.000 0.129 0.000 0.913 81 F CB 1.745 40.928 39.000 0.305 0.000 1.170 81 F HN 0.187 nan 8.300 nan 0.000 0.450 82 R N 1.432 122.007 120.500 0.125 0.000 2.490 82 R HA 0.670 5.010 4.340 0.001 0.000 0.280 82 R C -1.411 174.788 176.300 -0.169 0.000 1.077 82 R CA -0.273 55.812 56.100 -0.025 0.000 1.065 82 R CB 1.059 31.338 30.300 -0.035 0.000 1.003 82 R HN 0.529 nan 8.270 nan 0.000 0.470 83 V N 4.583 124.235 119.914 -0.437 0.000 2.569 83 V HA 0.216 4.336 4.120 0.001 0.000 0.301 83 V C -0.714 174.945 176.094 -0.725 0.000 1.044 83 V CA -0.927 60.870 62.300 -0.838 0.000 0.874 83 V CB 1.758 32.757 31.823 -1.374 0.000 1.002 83 V HN 0.761 nan 8.190 nan 0.000 0.424 84 N N 3.536 121.934 118.700 -0.505 0.000 2.407 84 N HA 0.684 5.424 4.740 0.001 0.000 0.277 84 N C -0.607 174.848 175.510 -0.093 0.000 0.995 84 N CA -0.154 52.761 53.050 -0.224 0.000 0.903 84 N CB 2.248 40.694 38.487 -0.069 0.000 1.218 84 N HN 0.794 nan 8.380 nan 0.000 0.487 85 A N 3.208 126.023 122.820 -0.008 0.000 2.312 85 A HA 0.775 5.095 4.320 0.001 0.000 0.326 85 A C -0.970 176.853 177.584 0.398 0.000 1.172 85 A CA -0.485 51.587 52.037 0.059 0.000 0.821 85 A CB 0.279 19.192 19.000 -0.145 0.000 1.166 85 A HN 0.685 nan 8.150 nan 0.000 0.493 86 F N -0.528 119.605 119.950 0.305 0.000 2.741 86 F HA 0.683 5.210 4.527 0.000 0.000 0.313 86 F C -1.136 174.813 175.800 0.249 0.000 1.153 86 F CA -1.356 56.786 58.000 0.236 0.000 0.931 86 F CB 0.997 40.065 39.000 0.112 0.000 1.335 86 F HN 0.436 nan 8.300 nan 0.000 0.460 87 N N 0.538 119.388 118.700 0.250 0.000 2.361 87 N HA 0.638 5.378 4.740 0.001 0.000 0.302 87 N C -1.477 174.202 175.510 0.282 0.000 1.074 87 N CA -0.758 52.383 53.050 0.152 0.000 0.850 87 N CB 2.038 40.560 38.487 0.059 0.000 1.228 87 N HN 0.696 nan 8.380 nan 0.000 0.491 88 Q N -0.083 119.843 119.800 0.211 0.000 2.668 88 Q HA 0.458 4.798 4.340 0.001 0.000 0.298 88 Q C 0.055 176.122 176.000 0.111 0.000 1.071 88 Q CA -0.911 55.025 55.803 0.222 0.000 0.789 88 Q CB 0.447 29.384 28.738 0.333 0.000 1.497 88 Q HN 0.371 nan 8.270 nan 0.000 0.460 89 N N -0.401 118.353 118.700 0.090 0.000 2.258 89 N HA -0.161 4.580 4.740 0.001 0.000 0.187 89 N C 0.920 176.444 175.510 0.024 0.000 1.012 89 N CA 1.489 54.566 53.050 0.044 0.000 0.870 89 N CB 0.198 38.709 38.487 0.041 0.000 0.977 89 N HN 0.512 nan 8.380 nan 0.000 0.434 90 R N -1.281 119.246 120.500 0.044 0.000 2.312 90 R HA 0.280 4.620 4.340 0.001 0.000 0.205 90 R C 0.514 176.822 176.300 0.013 0.000 0.904 90 R CA 0.419 56.538 56.100 0.030 0.000 1.052 90 R CB 0.537 30.873 30.300 0.060 0.000 1.014 90 R HN 0.275 nan 8.270 nan 0.000 0.503 91 G N 0.005 108.811 108.800 0.011 0.000 2.265 91 G HA2 0.023 3.983 3.960 0.001 0.000 0.246 91 G HA3 0.023 3.983 3.960 0.001 0.000 0.246 91 G C -1.167 173.880 174.900 0.245 0.000 1.299 91 G CA -0.529 44.589 45.100 0.029 0.000 1.117 91 G HN 0.242 nan 8.290 nan 0.000 0.485 92 A N -0.729 122.399 122.820 0.512 0.000 2.386 92 A HA 0.806 5.127 4.320 0.001 0.000 0.246 92 A C 0.828 178.354 177.584 -0.097 0.000 1.089 92 A CA 1.153 53.323 52.037 0.221 0.000 0.790 92 A CB 0.535 19.648 19.000 0.187 0.000 1.042 92 A HN 2.527 nan 8.150 nan 0.000 0.497 93 G N -1.353 107.166 108.800 -0.468 0.000 2.760 93 G HA2 0.725 4.685 3.960 0.001 0.000 0.296 93 G HA3 0.725 4.685 3.960 0.001 0.000 0.296 93 G C -0.979 173.317 174.900 -1.006 0.000 1.427 93 G CA 0.350 44.904 45.100 -0.911 0.000 1.109 93 G HN 1.742 nan 8.290 nan 0.000 0.553 94 A N 0.667 123.287 122.820 -0.333 0.000 2.486 94 A HA 0.870 5.191 4.320 0.001 0.000 0.300 94 A C -1.223 176.403 177.584 0.070 0.000 1.048 94 A CA -0.690 51.265 52.037 -0.136 0.000 0.696 94 A CB 2.140 21.032 19.000 -0.180 0.000 1.278 94 A HN 2.090 nan 8.150 nan 0.000 0.405 95 V N 2.541 122.427 119.914 -0.045 0.000 2.604 95 V HA 0.835 4.955 4.120 0.001 0.000 0.305 95 V C -1.678 174.229 176.094 -0.312 0.000 1.043 95 V CA -0.810 61.406 62.300 -0.140 0.000 0.888 95 V CB 1.223 32.921 31.823 -0.207 0.000 0.995 95 V HN 0.696 nan 8.190 nan 0.000 0.429 96 F N 6.052 125.866 119.950 -0.226 0.000 2.426 96 F HA 0.634 5.162 4.527 0.000 0.000 0.348 96 F C 0.683 176.479 175.800 -0.007 0.000 1.124 96 F CA -0.676 57.249 58.000 -0.124 0.000 1.008 96 F CB 1.674 40.534 39.000 -0.233 0.000 1.139 96 F HN 0.274 nan 8.300 nan 0.000 0.452 97 R N 1.808 122.414 120.500 0.176 0.000 2.215 97 R HA 0.276 4.617 4.340 0.001 0.000 0.336 97 R C -0.214 176.212 176.300 0.209 0.000 0.996 97 R CA -0.614 55.574 56.100 0.147 0.000 0.847 97 R CB 1.280 31.599 30.300 0.032 0.000 1.127 97 R HN 0.695 nan 8.270 nan 0.000 0.465 98 T N 0.949 115.632 114.554 0.216 0.000 2.916 98 T HA 0.233 4.583 4.350 0.001 0.000 0.303 98 T C 0.604 175.206 174.700 -0.163 0.000 1.025 98 T CA -0.309 61.752 62.100 -0.065 0.000 1.142 98 T CB 0.530 69.384 68.868 -0.023 0.000 0.947 98 T HN 0.352 nan 8.240 nan 0.000 0.544 99 I N 4.661 125.052 120.570 -0.298 0.000 2.331 99 I HA 0.304 4.474 4.170 0.001 0.000 0.292 99 I C -2.002 173.932 176.117 -0.305 0.000 0.998 99 I CA -2.904 58.237 61.300 -0.264 0.000 1.267 99 I CB 1.264 39.110 38.000 -0.257 0.000 1.386 99 I HN 0.439 nan 8.210 nan 0.000 0.476 100 P HA -0.039 nan 4.420 nan 0.000 0.255 100 P C 0.198 177.282 177.300 -0.361 0.000 1.161 100 P CA 0.444 63.341 63.100 -0.340 0.000 0.768 100 P CB 0.436 31.764 31.700 -0.620 0.000 0.746 101 S N 2.274 117.904 115.700 -0.116 0.000 2.356 101 S HA -0.032 4.438 4.470 0.001 0.000 0.219 101 S C 0.863 175.549 174.600 0.144 0.000 1.036 101 S CA 0.711 58.884 58.200 -0.044 0.000 0.965 101 S CB -0.246 62.927 63.200 -0.046 0.000 0.864 101 S HN 0.305 nan 8.310 nan 0.000 0.471 102 K N 2.669 123.187 120.400 0.197 0.000 2.249 102 K HA 0.347 4.668 4.320 0.001 0.000 0.280 102 K C -1.137 175.638 176.600 0.292 0.000 1.033 102 K CA -0.333 56.066 56.287 0.188 0.000 0.946 102 K CB 0.825 33.365 32.500 0.067 0.000 1.005 102 K HN -0.001 nan 8.250 nan 0.000 0.469 103 V N 6.955 126.845 119.914 -0.040 0.000 2.299 103 V HA 0.178 4.299 4.120 0.001 0.000 0.255 103 V C 0.448 176.261 176.094 -0.468 0.000 1.100 103 V CA -0.550 61.350 62.300 -0.668 0.000 0.938 103 V CB -0.299 31.082 31.823 -0.736 0.000 1.139 103 V HN 0.655 nan 8.190 nan 0.000 0.490 104 L N 3.753 124.737 121.223 -0.399 0.000 2.473 104 L HA 0.183 4.524 4.340 0.001 0.000 0.268 104 L C 1.256 177.990 176.870 -0.227 0.000 1.215 104 L CA 0.236 54.934 54.840 -0.236 0.000 0.823 104 L CB 0.519 42.481 42.059 -0.162 0.000 1.099 104 L HN 0.558 nan 8.230 nan 0.000 0.483 105 T N 1.050 115.511 114.554 -0.155 0.000 2.748 105 T HA -0.023 4.328 4.350 0.001 0.000 0.304 105 T C 0.928 175.544 174.700 -0.139 0.000 1.041 105 T CA -0.271 61.753 62.100 -0.127 0.000 1.033 105 T CB 0.673 69.489 68.868 -0.087 0.000 0.995 105 T HN 0.589 nan 8.240 nan 0.000 0.536 106 M N 0.086 119.613 119.600 -0.122 0.000 2.160 106 M HA -0.006 4.474 4.480 0.001 0.000 0.264 106 M C 2.473 178.697 176.300 -0.126 0.000 1.073 106 M CA 1.399 56.604 55.300 -0.159 0.000 1.142 106 M CB -0.163 32.343 32.600 -0.157 0.000 1.358 106 M HN 0.851 nan 8.290 nan 0.000 0.422 107 E N 0.449 120.599 120.200 -0.082 0.000 2.038 107 E HA -0.276 4.074 4.350 0.001 0.000 0.195 107 E C 1.553 178.118 176.600 -0.058 0.000 1.000 107 E CA 1.962 58.328 56.400 -0.058 0.000 0.803 107 E CB -0.314 29.363 29.700 -0.039 0.000 0.750 107 E HN 0.592 nan 8.360 nan 0.000 0.448 108 E N 0.111 120.273 120.200 -0.063 0.000 2.253 108 E HA -0.209 4.141 4.350 0.001 0.000 0.202 108 E C 1.960 178.525 176.600 -0.059 0.000 1.014 108 E CA 1.278 57.644 56.400 -0.058 0.000 0.823 108 E CB -0.149 29.511 29.700 -0.066 0.000 0.736 108 E HN 0.455 nan 8.360 nan 0.000 0.478 109 L N -0.777 120.398 121.223 -0.082 0.000 2.607 109 L HA 0.221 4.562 4.340 0.001 0.000 0.228 109 L C 1.265 178.102 176.870 -0.055 0.000 1.123 109 L CA 0.118 54.912 54.840 -0.077 0.000 0.890 109 L CB 0.142 42.124 42.059 -0.128 0.000 1.103 109 L HN 0.162 nan 8.230 nan 0.000 0.468 110 G N 1.210 109.981 108.800 -0.048 0.000 2.283 110 G HA2 -0.318 3.643 3.960 0.001 0.000 0.280 110 G HA3 -0.318 3.643 3.960 0.001 0.000 0.280 110 G C 0.179 175.077 174.900 -0.004 0.000 1.029 110 G CA 0.239 45.329 45.100 -0.017 0.000 0.840 110 G HN 0.316 nan 8.290 nan 0.000 0.505 111 M N 0.295 119.852 119.600 -0.072 0.000 2.249 111 M HA 0.539 5.019 4.480 0.001 0.000 0.351 111 M C 1.191 177.561 176.300 0.115 0.000 1.180 111 M CA 0.350 55.626 55.300 -0.041 0.000 1.127 111 M CB 1.203 33.452 32.600 -0.585 0.000 1.546 111 M HN 0.217 nan 8.290 nan 0.000 0.461 112 G N 0.342 109.316 108.800 0.291 0.000 2.613 112 G HA2 0.277 4.237 3.960 0.001 0.000 0.303 112 G HA3 0.277 4.237 3.960 0.001 0.000 0.303 112 G C 0.479 175.413 174.900 0.057 0.000 1.312 112 G CA -0.488 44.677 45.100 0.108 0.000 1.036 112 G HN 0.741 nan 8.290 nan 0.000 0.513 113 E N -0.663 119.519 120.200 -0.030 0.000 2.187 113 E HA -0.181 4.170 4.350 0.001 0.000 0.199 113 E C 2.532 179.071 176.600 -0.102 0.000 1.004 113 E CA 0.904 57.262 56.400 -0.070 0.000 0.813 113 E CB -0.642 29.024 29.700 -0.056 0.000 0.736 113 E HN 0.204 nan 8.360 nan 0.000 0.468 114 V N 0.547 120.364 119.914 -0.163 0.000 2.252 114 V HA -0.303 3.817 4.120 0.001 0.000 0.249 114 V C 2.022 177.952 176.094 -0.273 0.000 1.056 114 V CA 1.912 64.051 62.300 -0.268 0.000 1.022 114 V CB -0.501 31.055 31.823 -0.446 0.000 0.641 114 V HN 0.140 nan 8.190 nan 0.000 0.445 115 F N 0.599 120.467 119.950 -0.136 0.000 2.069 115 F HA -0.210 4.317 4.527 0.000 0.000 0.298 115 F C 2.466 178.161 175.800 -0.176 0.000 1.113 115 F CA 2.390 60.300 58.000 -0.150 0.000 1.214 115 F CB -0.646 38.235 39.000 -0.199 0.000 0.978 115 F HN 0.124 nan 8.300 nan 0.000 0.474 116 K N 0.259 120.574 120.400 -0.143 0.000 2.015 116 K HA -0.251 4.069 4.320 0.001 0.000 0.216 116 K C 2.133 178.722 176.600 -0.018 0.000 1.052 116 K CA 1.818 57.874 56.287 -0.386 0.000 0.937 116 K CB -0.601 31.559 32.500 -0.566 0.000 0.719 116 K HN 0.207 nan 8.250 nan 0.000 0.446 117 R N 0.841 121.329 120.500 -0.020 0.000 2.133 117 R HA -0.193 4.147 4.340 0.001 0.000 0.245 117 R C 2.439 178.772 176.300 0.055 0.000 1.137 117 R CA 1.914 58.028 56.100 0.023 0.000 0.947 117 R CB -0.680 29.608 30.300 -0.021 0.000 0.865 117 R HN 0.062 nan 8.270 nan 0.000 0.437 118 V N 0.392 120.331 119.914 0.042 0.000 2.255 118 V HA -0.286 3.835 4.120 0.001 0.000 0.247 118 V C 2.149 178.346 176.094 0.173 0.000 1.051 118 V CA 2.246 64.598 62.300 0.085 0.000 1.018 118 V CB -0.478 31.399 31.823 0.089 0.000 0.641 118 V HN 0.397 nan 8.190 nan 0.000 0.445 119 S N -0.456 115.397 115.700 0.254 0.000 2.440 119 S HA -0.230 4.241 4.470 0.001 0.000 0.240 119 S C 1.569 176.359 174.600 0.316 0.000 1.014 119 S CA 1.486 59.918 58.200 0.387 0.000 0.980 119 S CB -0.372 63.104 63.200 0.460 0.000 0.775 119 S HN 0.641 nan 8.310 nan 0.000 0.499 120 D N 1.299 121.846 120.400 0.246 0.000 2.333 120 D HA 0.051 4.691 4.640 0.001 0.000 0.208 120 D C 0.726 177.093 176.300 0.113 0.000 0.984 120 D CA 0.191 54.304 54.000 0.190 0.000 0.873 120 D CB -0.060 40.852 40.800 0.186 0.000 0.935 120 D HN 0.367 nan 8.370 nan 0.000 0.521 121 V N 0.892 120.856 119.914 0.082 0.000 2.752 121 V HA -0.042 4.078 4.120 0.001 0.000 0.306 121 V C -1.073 175.036 176.094 0.025 0.000 1.099 121 V CA -0.796 61.526 62.300 0.036 0.000 1.240 121 V CB 0.143 31.970 31.823 0.006 0.000 0.887 121 V HN -0.064 nan 8.190 nan 0.000 0.499 122 P HA -0.047 nan 4.420 nan 0.000 0.221 122 P C 0.369 177.647 177.300 -0.037 0.000 1.150 122 P CA 1.361 64.464 63.100 0.006 0.000 0.800 122 P CB 0.160 31.860 31.700 -0.000 0.000 0.787 123 R N -2.946 117.525 120.500 -0.048 0.000 2.835 123 R HA 0.528 4.869 4.340 0.001 0.000 0.271 123 R C -0.542 175.716 176.300 -0.071 0.000 1.013 123 R CA -0.098 55.961 56.100 -0.068 0.000 0.876 123 R CB 0.133 30.393 30.300 -0.067 0.000 1.348 123 R HN 0.113 nan 8.270 nan 0.000 0.453 124 G N -0.121 108.638 108.800 -0.069 0.000 2.526 124 G HA2 0.085 4.046 3.960 0.001 0.000 0.250 124 G HA3 0.085 4.046 3.960 0.001 0.000 0.250 124 G C -1.909 172.927 174.900 -0.107 0.000 1.289 124 G CA -0.257 44.802 45.100 -0.069 0.000 0.947 124 G HN 0.664 nan 8.290 nan 0.000 0.517 125 L N -0.367 120.802 121.223 -0.091 0.000 2.329 125 L HA 0.854 5.194 4.340 0.001 0.000 0.279 125 L C -0.198 176.615 176.870 -0.095 0.000 1.014 125 L CA -0.861 53.918 54.840 -0.101 0.000 0.814 125 L CB 1.949 43.976 42.059 -0.053 0.000 1.257 125 L HN 0.864 nan 8.230 nan 0.000 0.424 126 V N 6.221 126.061 119.914 -0.123 0.000 2.577 126 V HA 0.470 4.590 4.120 0.001 0.000 0.303 126 V C -0.527 175.640 176.094 0.123 0.000 1.042 126 V CA -0.524 61.779 62.300 0.005 0.000 0.872 126 V CB 1.881 33.726 31.823 0.036 0.000 0.998 126 V HN 0.579 nan 8.190 nan 0.000 0.423 127 L N 5.566 126.862 121.223 0.121 0.000 2.305 127 L HA 0.614 4.955 4.340 0.001 0.000 0.284 127 L C -0.668 176.293 176.870 0.152 0.000 1.013 127 L CA -0.794 54.120 54.840 0.124 0.000 0.819 127 L CB 1.976 44.081 42.059 0.077 0.000 1.227 127 L HN 0.337 nan 8.230 nan 0.000 0.417 128 V N 2.326 122.339 119.914 0.166 0.000 2.311 128 V HA 0.377 4.497 4.120 0.001 0.000 0.275 128 V C 0.504 176.680 176.094 0.135 0.000 1.022 128 V CA -0.363 62.033 62.300 0.160 0.000 0.830 128 V CB 1.332 33.246 31.823 0.152 0.000 1.012 128 V HN 0.896 nan 8.190 nan 0.000 0.452 129 T N 1.474 116.108 114.554 0.134 0.000 2.938 129 T HA 0.962 5.312 4.350 0.001 0.000 0.285 129 T C -0.041 174.739 174.700 0.134 0.000 1.028 129 T CA -0.389 61.789 62.100 0.130 0.000 1.005 129 T CB 2.200 71.133 68.868 0.109 0.000 1.157 129 T HN 1.424 nan 8.240 nan 0.000 0.550 130 G N 0.938 109.825 108.800 0.144 0.000 2.308 130 G HA2 0.427 4.388 3.960 0.001 0.000 0.288 130 G HA3 0.427 4.388 3.960 0.001 0.000 0.288 130 G C -3.506 171.427 174.900 0.055 0.000 1.722 130 G CA -0.999 44.156 45.100 0.092 0.000 0.924 130 G HN 0.678 nan 8.290 nan 0.000 0.732 131 P HA 0.106 nan 4.420 nan 0.000 0.259 131 P C 1.087 178.252 177.300 -0.224 0.000 1.163 131 P CA 0.560 63.598 63.100 -0.103 0.000 0.760 131 P CB 0.020 31.686 31.700 -0.057 0.000 0.762 132 T N 1.090 115.332 114.554 -0.520 0.000 2.642 132 T HA 0.277 4.627 4.350 0.001 0.000 0.258 132 T C 1.283 175.863 174.700 -0.201 0.000 1.022 132 T CA 0.472 62.265 62.100 -0.512 0.000 1.266 132 T CB -1.000 67.522 68.868 -0.576 0.000 0.987 132 T HN 0.787 nan 8.240 nan 0.000 0.518 133 G N 2.535 111.267 108.800 -0.113 0.000 3.302 133 G HA2 -0.171 3.790 3.960 0.001 0.000 0.216 133 G HA3 -0.171 3.790 3.960 0.001 0.000 0.216 133 G C 0.909 175.791 174.900 -0.030 0.000 1.008 133 G CA 0.085 45.152 45.100 -0.055 0.000 0.852 133 G HN 1.220 nan 8.290 nan 0.000 0.485 134 S N 1.055 116.737 115.700 -0.030 0.000 2.720 134 S HA 0.409 4.880 4.470 0.001 0.000 0.222 134 S C 1.865 176.472 174.600 0.012 0.000 0.958 134 S CA 1.125 59.317 58.200 -0.013 0.000 0.943 134 S CB -0.187 63.004 63.200 -0.014 0.000 0.779 134 S HN 2.194 nan 8.310 nan 0.000 0.526 135 G N 2.026 110.841 108.800 0.025 0.000 2.249 135 G HA2 -0.354 3.606 3.960 0.001 0.000 0.273 135 G HA3 -0.354 3.606 3.960 0.001 0.000 0.273 135 G C 0.768 175.723 174.900 0.093 0.000 1.036 135 G CA 0.631 45.767 45.100 0.060 0.000 0.824 135 G HN 0.556 nan 8.290 nan 0.000 0.504 136 K N 0.132 120.587 120.400 0.092 0.000 2.071 136 K HA -0.267 4.053 4.320 0.001 0.000 0.217 136 K C 2.709 179.384 176.600 0.125 0.000 1.054 136 K CA 2.103 58.458 56.287 0.113 0.000 0.937 136 K CB -0.506 32.071 32.500 0.127 0.000 0.719 136 K HN 0.495 nan 8.250 nan 0.000 0.454 137 S N 0.538 116.335 115.700 0.162 0.000 2.407 137 S HA -0.198 4.273 4.470 0.001 0.000 0.235 137 S C 2.022 176.840 174.600 0.363 0.000 1.036 137 S CA 2.031 60.390 58.200 0.265 0.000 1.013 137 S CB -0.567 62.791 63.200 0.263 0.000 0.820 137 S HN 0.383 nan 8.310 nan 0.000 0.476 138 T N 2.156 116.876 114.554 0.278 0.000 2.698 138 T HA -0.066 4.284 4.350 0.001 0.000 0.260 138 T C 2.195 176.840 174.700 -0.091 0.000 1.044 138 T CA 1.672 63.814 62.100 0.070 0.000 1.149 138 T CB -0.877 68.047 68.868 0.093 0.000 0.864 138 T HN 0.471 nan 8.240 nan 0.000 0.419 139 T N 2.987 117.512 114.554 -0.048 0.000 2.624 139 T HA -0.123 4.228 4.350 0.001 0.000 0.268 139 T C 1.959 176.552 174.700 -0.179 0.000 1.041 139 T CA 1.161 63.172 62.100 -0.150 0.000 1.159 139 T CB -0.736 68.094 68.868 -0.063 0.000 0.863 139 T HN 0.165 nan 8.240 nan 0.000 0.434 140 L N 0.573 121.733 121.223 -0.104 0.000 1.956 140 L HA -0.247 4.093 4.340 0.001 0.000 0.216 140 L C 3.060 179.821 176.870 -0.181 0.000 1.073 140 L CA 1.723 56.461 54.840 -0.170 0.000 0.762 140 L CB -0.816 41.198 42.059 -0.075 0.000 0.889 140 L HN 0.323 nan 8.230 nan 0.000 0.433 141 A N -0.360 122.391 122.820 -0.116 0.000 1.903 141 A HA -0.334 3.986 4.320 0.001 0.000 0.219 141 A C 2.434 179.930 177.584 -0.147 0.000 1.191 141 A CA 2.425 54.381 52.037 -0.135 0.000 0.638 141 A CB -1.016 17.587 19.000 -0.663 0.000 0.823 141 A HN 0.544 nan 8.150 nan 0.000 0.451 142 A N -0.954 121.723 122.820 -0.237 0.000 1.902 142 A HA -0.133 4.188 4.320 0.001 0.000 0.217 142 A C 2.289 179.806 177.584 -0.112 0.000 1.181 142 A CA 1.955 53.872 52.037 -0.200 0.000 0.623 142 A CB -0.537 18.312 19.000 -0.252 0.000 0.818 142 A HN 0.570 nan 8.150 nan 0.000 0.443 143 M N -0.680 118.832 119.600 -0.146 0.000 2.099 143 M HA -0.077 4.404 4.480 0.001 0.000 0.262 143 M C 2.167 178.474 176.300 0.012 0.000 1.067 143 M CA 1.269 56.532 55.300 -0.061 0.000 1.124 143 M CB -0.496 32.011 32.600 -0.155 0.000 1.353 143 M HN 0.361 nan 8.290 nan 0.000 0.410 144 L N 0.075 121.235 121.223 -0.105 0.000 1.990 144 L HA -0.289 4.051 4.340 0.001 0.000 0.213 144 L C 2.196 179.119 176.870 0.088 0.000 1.072 144 L CA 1.795 56.617 54.840 -0.029 0.000 0.755 144 L CB -0.865 41.136 42.059 -0.095 0.000 0.889 144 L HN 0.342 nan 8.230 nan 0.000 0.432 145 D N -0.706 119.769 120.400 0.124 0.000 2.126 145 D HA -0.322 4.318 4.640 0.001 0.000 0.190 145 D C 2.056 178.387 176.300 0.052 0.000 1.001 145 D CA 1.683 55.722 54.000 0.066 0.000 0.841 145 D CB -0.240 40.523 40.800 -0.062 0.000 0.949 145 D HN 0.331 nan 8.370 nan 0.000 0.446 146 Y N 0.426 120.700 120.300 -0.043 0.000 2.139 146 Y HA -0.232 4.318 4.550 0.001 0.000 0.282 146 Y C 1.764 177.652 175.900 -0.019 0.000 1.179 146 Y CA 1.637 59.716 58.100 -0.035 0.000 1.161 146 Y CB -0.549 37.895 38.460 -0.026 0.000 0.970 146 Y HN 0.062 nan 8.280 nan 0.000 0.511 147 L N 0.467 121.557 121.223 -0.222 0.000 2.072 147 L HA -0.121 4.219 4.340 0.001 0.000 0.205 147 L C 2.279 179.023 176.870 -0.210 0.000 1.079 147 L CA 1.909 56.566 54.840 -0.305 0.000 0.752 147 L CB -1.590 40.445 42.059 -0.040 0.000 0.906 147 L HN 0.244 nan 8.230 nan 0.000 0.436 148 N N 0.321 118.974 118.700 -0.079 0.000 2.334 148 N HA -0.226 4.515 4.740 0.001 0.000 0.187 148 N C 1.460 176.904 175.510 -0.110 0.000 1.016 148 N CA 1.396 54.420 53.050 -0.044 0.000 0.879 148 N CB -0.233 38.285 38.487 0.053 0.000 0.965 148 N HN 0.436 nan 8.380 nan 0.000 0.438 149 N N -2.275 116.333 118.700 -0.154 0.000 2.373 149 N HA 0.043 4.783 4.740 0.001 0.000 0.181 149 N C 0.606 175.961 175.510 -0.258 0.000 1.082 149 N CA 1.083 54.034 53.050 -0.165 0.000 0.885 149 N CB 0.397 38.823 38.487 -0.102 0.000 0.977 149 N HN 0.398 nan 8.380 nan 0.000 0.462 150 T N -3.974 110.357 114.554 -0.372 0.000 2.993 150 T HA 0.272 4.622 4.350 0.001 0.000 0.260 150 T C 0.200 174.603 174.700 -0.495 0.000 0.939 150 T CA -0.281 61.568 62.100 -0.419 0.000 0.886 150 T CB 0.477 69.058 68.868 -0.479 0.000 1.209 150 T HN -0.179 nan 8.240 nan 0.000 0.518 151 K N 0.781 120.883 120.400 -0.497 0.000 2.316 151 K HA 0.422 4.742 4.320 0.001 0.000 0.251 151 K C -1.446 174.818 176.600 -0.561 0.000 0.934 151 K CA -0.887 55.050 56.287 -0.583 0.000 0.802 151 K CB 1.978 34.139 32.500 -0.565 0.000 1.171 151 K HN 0.132 nan 8.250 nan 0.000 0.426 152 Y N 1.882 122.013 120.300 -0.281 0.000 2.930 152 Y HA 0.102 4.652 4.550 0.001 0.000 0.386 152 Y C 0.407 176.326 175.900 0.031 0.000 1.185 152 Y CA -0.120 57.921 58.100 -0.099 0.000 1.922 152 Y CB -0.388 38.034 38.460 -0.063 0.000 2.006 152 Y HN 0.472 nan 8.280 nan 0.000 0.431 153 H N -1.426 117.707 119.070 0.104 0.000 2.771 153 H HA 0.270 4.827 4.556 0.001 0.000 0.344 153 H C -0.685 174.746 175.328 0.172 0.000 1.260 153 H CA -1.127 54.992 56.048 0.119 0.000 1.276 153 H CB 1.627 31.430 29.762 0.069 0.000 1.881 153 H HN 0.311 nan 8.280 nan 0.000 0.615 154 H N 1.453 120.633 119.070 0.183 0.000 2.691 154 H HA 0.266 4.822 4.556 0.001 0.000 0.281 154 H C -0.944 174.436 175.328 0.087 0.000 1.121 154 H CA -0.655 55.456 56.048 0.106 0.000 1.254 154 H CB 0.103 29.911 29.762 0.076 0.000 1.390 154 H HN 0.361 nan 8.280 nan 0.000 0.491 155 I N 6.053 126.679 120.570 0.092 0.000 2.396 155 I HA -0.007 4.163 4.170 0.001 0.000 0.289 155 I C -0.436 175.614 176.117 -0.111 0.000 1.056 155 I CA -0.317 60.969 61.300 -0.024 0.000 1.365 155 I CB 0.811 38.832 38.000 0.034 0.000 1.407 155 I HN 0.389 nan 8.210 nan 0.000 0.509 156 L N 8.042 129.133 121.223 -0.220 0.000 2.305 156 L HA 0.591 4.931 4.340 0.001 0.000 0.284 156 L C 0.084 176.923 176.870 -0.051 0.000 1.013 156 L CA 0.116 54.864 54.840 -0.153 0.000 0.819 156 L CB 1.558 43.465 42.059 -0.255 0.000 1.227 156 L HN 0.698 nan 8.230 nan 0.000 0.417 157 T N 2.956 117.502 114.554 -0.012 0.000 2.912 157 T HA 0.744 5.094 4.350 0.001 0.000 0.288 157 T C -0.303 174.419 174.700 0.037 0.000 1.030 157 T CA -0.582 61.528 62.100 0.016 0.000 1.020 157 T CB 1.218 70.083 68.868 -0.005 0.000 1.056 157 T HN 0.483 nan 8.240 nan 0.000 0.480 158 I N 2.311 122.933 120.570 0.087 0.000 2.466 158 I HA 0.366 4.536 4.170 0.001 0.000 0.279 158 I C -0.207 176.025 176.117 0.192 0.000 1.033 158 I CA -0.604 60.759 61.300 0.104 0.000 1.123 158 I CB 1.334 39.436 38.000 0.169 0.000 1.237 158 I HN 0.710 nan 8.210 nan 0.000 0.460 159 E N 3.986 124.226 120.200 0.066 0.000 2.263 159 E HA 0.443 4.793 4.350 0.001 0.000 0.264 159 E C -1.118 175.473 176.600 -0.015 0.000 0.923 159 E CA -0.829 55.634 56.400 0.105 0.000 0.802 159 E CB 2.593 32.336 29.700 0.072 0.000 1.228 159 E HN 0.360 nan 8.360 nan 0.000 0.417 160 D N 2.221 122.667 120.400 0.077 0.000 2.468 160 D HA 0.239 4.879 4.640 0.001 0.000 0.272 160 D C -2.537 173.815 176.300 0.086 0.000 1.221 160 D CA -1.717 52.295 54.000 0.020 0.000 0.860 160 D CB 0.785 41.588 40.800 0.005 0.000 1.190 160 D HN 0.117 nan 8.370 nan 0.000 0.509 161 P HA 0.460 nan 4.420 nan 0.000 0.314 161 P C 0.287 177.596 177.300 0.014 0.000 1.306 161 P CA -0.806 62.308 63.100 0.024 0.000 0.782 161 P CB 1.176 32.892 31.700 0.028 0.000 1.337 162 I N 0.524 121.097 120.570 0.004 0.000 2.741 162 I HA -0.100 4.071 4.170 0.001 0.000 0.288 162 I C 1.749 177.850 176.117 -0.026 0.000 1.192 162 I CA 0.646 61.951 61.300 0.008 0.000 1.426 162 I CB 0.205 38.214 38.000 0.016 0.000 1.367 162 I HN 0.553 nan 8.210 nan 0.000 0.563 163 E N 6.290 126.467 120.200 -0.038 0.000 2.402 163 E HA 0.145 4.495 4.350 0.001 0.000 0.261 163 E C -0.171 176.304 176.600 -0.209 0.000 0.823 163 E CA 0.011 56.299 56.400 -0.186 0.000 1.205 163 E CB 0.078 29.634 29.700 -0.241 0.000 1.431 163 E HN 0.313 nan 8.360 nan 0.000 0.518 164 F N 0.707 120.691 119.950 0.055 0.000 2.444 164 F HA 0.317 4.844 4.527 0.001 0.000 0.331 164 F C -0.026 175.856 175.800 0.137 0.000 1.167 164 F CA -0.588 57.458 58.000 0.078 0.000 1.262 164 F CB 0.768 39.836 39.000 0.115 0.000 1.196 164 F HN -0.058 nan 8.300 nan 0.000 0.583 165 V N 1.618 121.722 119.914 0.316 0.000 2.495 165 V HA 0.326 4.447 4.120 0.001 0.000 0.298 165 V C -0.660 175.596 176.094 0.269 0.000 1.031 165 V CA -0.774 61.680 62.300 0.255 0.000 0.871 165 V CB 1.411 33.309 31.823 0.126 0.000 0.988 165 V HN 0.605 nan 8.190 nan 0.000 0.432 166 H N 1.769 120.876 119.070 0.062 0.000 2.533 166 H HA 0.543 5.100 4.556 0.001 0.000 0.343 166 H C -0.267 175.079 175.328 0.029 0.000 1.160 166 H CA -0.659 55.410 56.048 0.035 0.000 1.218 166 H CB 1.297 31.075 29.762 0.028 0.000 1.566 166 H HN 0.613 nan 8.280 nan 0.000 0.522 167 E N 0.662 120.923 120.200 0.102 0.000 2.197 167 E HA 0.244 4.595 4.350 0.001 0.000 0.281 167 E C -0.420 176.227 176.600 0.078 0.000 0.995 167 E CA -0.591 55.852 56.400 0.071 0.000 0.808 167 E CB 0.932 30.649 29.700 0.028 0.000 1.093 167 E HN 0.500 nan 8.360 nan 0.000 0.394 168 S N 3.510 119.255 115.700 0.074 0.000 2.507 168 S HA -0.011 4.459 4.470 0.001 0.000 0.299 168 S C 0.486 175.119 174.600 0.054 0.000 1.214 168 S CA 0.314 58.557 58.200 0.072 0.000 1.137 168 S CB 0.240 63.480 63.200 0.066 0.000 1.009 168 S HN 0.409 nan 8.310 nan 0.000 0.512 169 K N 3.300 123.728 120.400 0.047 0.000 2.786 169 K HA 0.225 4.546 4.320 0.001 0.000 0.224 169 K C 1.447 178.069 176.600 0.037 0.000 1.089 169 K CA -0.136 56.167 56.287 0.027 0.000 1.162 169 K CB -0.054 32.446 32.500 0.000 0.000 1.585 169 K HN 0.273 nan 8.250 nan 0.000 0.466 170 K N 0.156 120.548 120.400 -0.013 0.000 2.400 170 K HA 0.143 4.463 4.320 0.001 0.000 0.194 170 K C 0.244 176.871 176.600 0.045 0.000 1.033 170 K CA 0.076 56.349 56.287 -0.024 0.000 1.021 170 K CB 0.349 32.634 32.500 -0.359 0.000 0.808 170 K HN 0.152 nan 8.250 nan 0.000 0.505 171 C N 1.325 120.651 119.300 0.044 0.000 2.376 171 C HA 0.329 4.790 4.460 0.001 0.000 0.335 171 C C -0.146 174.917 174.990 0.122 0.000 1.229 171 C CA -1.251 57.827 59.018 0.100 0.000 1.867 171 C CB 0.595 28.389 27.740 0.090 0.000 2.319 171 C HN 0.301 nan 8.230 nan 0.000 0.515 172 L N 4.792 126.106 121.223 0.152 0.000 2.433 172 L HA 0.389 4.730 4.340 0.001 0.000 0.275 172 L C -0.349 176.658 176.870 0.227 0.000 1.128 172 L CA 0.771 55.693 54.840 0.137 0.000 0.875 172 L CB 0.249 42.331 42.059 0.038 0.000 1.171 172 L HN 0.507 nan 8.230 nan 0.000 0.463 173 V N 5.712 125.721 119.914 0.159 0.000 2.370 173 V HA 0.480 4.601 4.120 0.001 0.000 0.283 173 V C -0.145 176.030 176.094 0.134 0.000 1.023 173 V CA -0.741 61.645 62.300 0.143 0.000 0.857 173 V CB 1.258 33.140 31.823 0.099 0.000 0.985 173 V HN 0.726 nan 8.190 nan 0.000 0.443 174 N N 4.246 123.040 118.700 0.157 0.000 2.483 174 N HA 0.396 5.136 4.740 0.001 0.000 0.267 174 N C -0.816 174.737 175.510 0.071 0.000 0.998 174 N CA -0.395 52.733 53.050 0.129 0.000 0.918 174 N CB 2.342 40.958 38.487 0.215 0.000 1.215 174 N HN 0.693 nan 8.380 nan 0.000 0.500 175 Q N 1.722 121.552 119.800 0.049 0.000 2.307 175 Q HA 0.421 4.762 4.340 0.001 0.000 0.262 175 Q C -0.324 175.689 176.000 0.021 0.000 0.961 175 Q CA -0.448 55.372 55.803 0.029 0.000 0.882 175 Q CB 2.225 30.981 28.738 0.030 0.000 1.264 175 Q HN 0.170 nan 8.270 nan 0.000 0.446 176 R N 1.917 122.420 120.500 0.006 0.000 2.343 176 R HA 0.197 4.537 4.340 0.001 0.000 0.320 176 R C -0.695 175.577 176.300 -0.048 0.000 0.956 176 R CA -0.500 55.590 56.100 -0.017 0.000 0.836 176 R CB 1.499 31.785 30.300 -0.023 0.000 1.151 176 R HN 0.565 nan 8.270 nan 0.000 0.450 177 E N 3.514 123.684 120.200 -0.049 0.000 2.089 177 E HA 0.106 4.456 4.350 0.001 0.000 0.284 177 E C -0.322 176.201 176.600 -0.129 0.000 1.023 177 E CA -0.536 55.824 56.400 -0.068 0.000 0.819 177 E CB 0.956 30.642 29.700 -0.023 0.000 1.076 177 E HN 0.243 nan 8.360 nan 0.000 0.396 178 V N 5.706 125.462 119.914 -0.262 0.000 2.752 178 V HA -0.164 3.956 4.120 0.001 0.000 0.306 178 V C 0.553 176.469 176.094 -0.296 0.000 1.099 178 V CA 1.699 63.724 62.300 -0.457 0.000 1.240 178 V CB -0.362 30.969 31.823 -0.820 0.000 0.887 178 V HN 1.100 nan 8.190 nan 0.000 0.499 179 H N 0.791 119.788 119.070 -0.122 0.000 4.089 179 H HA -0.185 4.371 4.556 0.001 0.000 0.142 179 H C 1.845 177.147 175.328 -0.044 0.000 0.778 179 H CA 1.488 57.495 56.048 -0.070 0.000 1.258 179 H CB -0.620 29.110 29.762 -0.053 0.000 0.810 179 H HN 0.610 nan 8.280 nan 0.000 0.487 180 R N 0.086 120.612 120.500 0.043 0.000 2.197 180 R HA 0.027 4.367 4.340 0.001 0.000 0.188 180 R C 0.541 176.840 176.300 -0.002 0.000 1.015 180 R CA 0.968 57.084 56.100 0.026 0.000 1.132 180 R CB 0.645 30.960 30.300 0.025 0.000 1.134 180 R HN 0.107 nan 8.270 nan 0.000 0.560 181 D N -0.131 120.254 120.400 -0.025 0.000 2.367 181 D HA 0.081 4.722 4.640 0.001 0.000 0.207 181 D C 0.051 176.325 176.300 -0.042 0.000 1.034 181 D CA 0.671 54.655 54.000 -0.027 0.000 0.861 181 D CB 1.195 41.980 40.800 -0.025 0.000 0.943 181 D HN 0.065 nan 8.370 nan 0.000 0.515 182 T N -0.791 113.719 114.554 -0.073 0.000 2.830 182 T HA 0.290 4.640 4.350 0.001 0.000 0.322 182 T C 0.269 174.892 174.700 -0.128 0.000 1.501 182 T CA -0.611 61.433 62.100 -0.094 0.000 1.036 182 T CB 0.803 69.598 68.868 -0.121 0.000 1.379 182 T HN -0.230 nan 8.240 nan 0.000 0.493 183 L N 1.635 122.796 121.223 -0.102 0.000 2.341 183 L HA 0.435 4.775 4.340 0.001 0.000 0.214 183 L C 1.331 178.095 176.870 -0.177 0.000 1.115 183 L CA 0.693 55.479 54.840 -0.090 0.000 0.820 183 L CB -0.239 41.800 42.059 -0.033 0.000 0.944 183 L HN 0.827 nan 8.230 nan 0.000 0.452 184 G N -2.932 105.734 108.800 -0.224 0.000 2.356 184 G HA2 0.194 4.155 3.960 0.001 0.000 0.294 184 G HA3 0.194 4.155 3.960 0.001 0.000 0.294 184 G C -0.521 174.251 174.900 -0.213 0.000 1.423 184 G CA -0.742 44.188 45.100 -0.284 0.000 0.806 184 G HN -0.225 nan 8.290 nan 0.000 0.527 185 F N 1.187 121.078 119.950 -0.097 0.000 2.126 185 F HA -0.093 4.435 4.527 0.001 0.000 0.299 185 F C 3.166 178.937 175.800 -0.049 0.000 1.096 185 F CA 2.474 60.433 58.000 -0.068 0.000 1.255 185 F CB -0.313 38.653 39.000 -0.057 0.000 0.997 185 F HN 0.461 nan 8.300 nan 0.000 0.479 186 S N -0.133 115.655 115.700 0.147 0.000 2.345 186 S HA -0.192 4.278 4.470 0.001 0.000 0.220 186 S C 1.811 176.433 174.600 0.036 0.000 1.031 186 S CA 1.241 59.486 58.200 0.076 0.000 0.996 186 S CB -0.780 62.454 63.200 0.057 0.000 0.882 186 S HN 0.309 nan 8.310 nan 0.000 0.445 187 E N 2.633 122.841 120.200 0.014 0.000 2.048 187 E HA -0.112 4.239 4.350 0.001 0.000 0.202 187 E C 2.420 179.016 176.600 -0.007 0.000 1.021 187 E CA 1.539 57.937 56.400 -0.004 0.000 0.825 187 E CB -0.928 28.759 29.700 -0.021 0.000 0.756 187 E HN 0.619 nan 8.360 nan 0.000 0.454 188 A N 0.750 123.559 122.820 -0.019 0.000 1.883 188 A HA -0.214 4.106 4.320 0.001 0.000 0.217 188 A C 2.307 179.893 177.584 0.002 0.000 1.186 188 A CA 1.528 53.555 52.037 -0.018 0.000 0.624 188 A CB -0.899 18.075 19.000 -0.044 0.000 0.822 188 A HN 0.232 nan 8.150 nan 0.000 0.444 189 L N -0.960 120.279 121.223 0.026 0.000 2.013 189 L HA -0.269 4.071 4.340 0.001 0.000 0.212 189 L C 3.008 179.868 176.870 -0.017 0.000 1.073 189 L CA 1.813 56.659 54.840 0.010 0.000 0.753 189 L CB -0.458 41.617 42.059 0.028 0.000 0.890 189 L HN 0.443 nan 8.230 nan 0.000 0.432 190 R N -0.674 119.823 120.500 -0.005 0.000 2.082 190 R HA -0.169 4.171 4.340 0.001 0.000 0.234 190 R C 2.344 178.636 176.300 -0.013 0.000 1.136 190 R CA 1.821 57.915 56.100 -0.009 0.000 0.935 190 R CB -0.751 29.549 30.300 0.000 0.000 0.842 190 R HN 0.335 nan 8.270 nan 0.000 0.430 191 S N 1.142 116.838 115.700 -0.007 0.000 2.372 191 S HA -0.259 4.212 4.470 0.001 0.000 0.227 191 S C 2.194 176.790 174.600 -0.006 0.000 1.044 191 S CA 1.508 59.707 58.200 -0.002 0.000 1.050 191 S CB -0.488 62.712 63.200 0.001 0.000 0.901 191 S HN 0.546 nan 8.310 nan 0.000 0.447 192 A N 1.505 124.311 122.820 -0.023 0.000 1.971 192 A HA -0.134 4.187 4.320 0.001 0.000 0.222 192 A C 1.942 179.479 177.584 -0.079 0.000 1.182 192 A CA 1.465 53.473 52.037 -0.049 0.000 0.649 192 A CB -0.917 18.034 19.000 -0.083 0.000 0.818 192 A HN 0.512 nan 8.150 nan 0.000 0.458 193 L N -1.023 120.149 121.223 -0.086 0.000 2.642 193 L HA -0.081 4.260 4.340 0.001 0.000 0.236 193 L C 1.310 178.183 176.870 0.005 0.000 1.169 193 L CA 1.181 55.968 54.840 -0.088 0.000 0.851 193 L CB -0.363 41.660 42.059 -0.060 0.000 0.968 193 L HN 0.679 nan 8.230 nan 0.000 0.453 194 R N -1.716 118.795 120.500 0.018 0.000 2.522 194 R HA 0.212 4.552 4.340 0.001 0.000 0.373 194 R C -0.139 176.194 176.300 0.056 0.000 1.062 194 R CA -0.181 55.946 56.100 0.044 0.000 1.167 194 R CB -0.195 30.122 30.300 0.029 0.000 1.378 194 R HN 0.111 nan 8.270 nan 0.000 0.662 195 E N 0.909 121.159 120.200 0.082 0.000 2.759 195 E HA 0.021 4.371 4.350 0.001 0.000 0.220 195 E C -0.808 175.923 176.600 0.217 0.000 0.974 195 E CA -0.293 56.184 56.400 0.129 0.000 1.148 195 E CB 0.593 30.372 29.700 0.132 0.000 1.059 195 E HN 0.337 nan 8.360 nan 0.000 0.493 196 D N 2.243 122.748 120.400 0.176 0.000 2.697 196 D HA -0.108 4.532 4.640 0.001 0.000 0.238 196 D C -2.583 173.915 176.300 0.329 0.000 1.152 196 D CA 0.358 54.482 54.000 0.208 0.000 0.666 196 D CB -0.192 40.700 40.800 0.152 0.000 1.037 196 D HN 0.170 nan 8.370 nan 0.000 0.423 197 P HA 0.278 nan 4.420 nan 0.000 0.286 197 P C 0.189 177.538 177.300 0.081 0.000 1.261 197 P CA -0.390 62.670 63.100 -0.066 0.000 0.821 197 P CB 1.366 32.945 31.700 -0.201 0.000 1.013 198 D N 1.149 121.518 120.400 -0.051 0.000 2.290 198 D HA 0.138 4.778 4.640 0.001 0.000 0.224 198 D C 0.613 176.890 176.300 -0.038 0.000 0.967 198 D CA 1.190 55.119 54.000 -0.118 0.000 0.893 198 D CB 0.302 40.912 40.800 -0.317 0.000 1.037 198 D HN 0.347 nan 8.370 nan 0.000 0.477 199 I N 1.317 121.868 120.570 -0.031 0.000 2.433 199 I HA 0.304 4.475 4.170 0.001 0.000 0.292 199 I C -0.430 175.684 176.117 -0.006 0.000 1.001 199 I CA -0.448 60.864 61.300 0.020 0.000 1.119 199 I CB 2.591 40.669 38.000 0.130 0.000 1.289 199 I HN -0.235 nan 8.210 nan 0.000 0.438 200 I N 6.581 127.152 120.570 0.001 0.000 2.406 200 I HA 0.374 4.544 4.170 0.001 0.000 0.290 200 I C -0.924 175.252 176.117 0.097 0.000 0.999 200 I CA -0.785 60.513 61.300 -0.004 0.000 1.124 200 I CB 2.070 40.028 38.000 -0.070 0.000 1.289 200 I HN 0.368 nan 8.210 nan 0.000 0.441 201 L N 8.852 130.142 121.223 0.112 0.000 2.287 201 L HA 0.602 4.942 4.340 0.001 0.000 0.287 201 L C -0.524 176.412 176.870 0.110 0.000 1.022 201 L CA -0.433 54.501 54.840 0.157 0.000 0.814 201 L CB 1.598 43.729 42.059 0.119 0.000 1.217 201 L HN 0.436 nan 8.230 nan 0.000 0.420 202 V N 4.280 124.250 119.914 0.093 0.000 2.313 202 V HA 0.746 4.867 4.120 0.001 0.000 0.278 202 V C 0.951 177.046 176.094 0.002 0.000 1.017 202 V CA 0.211 62.546 62.300 0.058 0.000 0.823 202 V CB 0.309 32.101 31.823 -0.052 0.000 1.010 202 V HN 0.903 nan 8.190 nan 0.000 0.443 203 G N 5.031 113.900 108.800 0.116 0.000 2.509 203 G HA2 -0.115 3.846 3.960 0.001 0.000 0.180 203 G HA3 -0.115 3.846 3.960 0.001 0.000 0.180 203 G C 0.274 175.092 174.900 -0.137 0.000 1.446 203 G CA 0.642 45.794 45.100 0.086 0.000 0.888 203 G HN 0.834 nan 8.290 nan 0.000 0.536 204 E N 0.082 120.162 120.200 -0.200 0.000 2.418 204 E HA 0.318 4.669 4.350 0.001 0.000 0.261 204 E C 0.444 176.597 176.600 -0.744 0.000 1.070 204 E CA 0.369 56.538 56.400 -0.385 0.000 0.931 204 E CB 0.641 30.274 29.700 -0.112 0.000 0.954 204 E HN 0.208 nan 8.360 nan 0.000 0.439 205 M N 4.067 123.398 119.600 -0.448 0.000 2.999 205 M HA 0.170 4.650 4.480 0.001 0.000 0.206 205 M C 0.884 177.027 176.300 -0.261 0.000 1.111 205 M CA -0.443 54.626 55.300 -0.385 0.000 0.946 205 M CB 0.482 32.935 32.600 -0.245 0.000 1.330 205 M HN 0.390 nan 8.290 nan 0.000 0.533 206 R N 0.921 121.282 120.500 -0.231 0.000 2.064 206 R HA -0.038 4.302 4.340 0.001 0.000 0.228 206 R C 0.061 176.305 176.300 -0.093 0.000 1.144 206 R CA 1.393 57.431 56.100 -0.103 0.000 0.932 206 R CB -1.104 29.195 30.300 -0.002 0.000 0.833 206 R HN 0.465 nan 8.270 nan 0.000 0.429 207 D N -0.461 119.895 120.400 -0.073 0.000 2.385 207 D HA 0.230 4.871 4.640 0.001 0.000 0.254 207 D C 1.419 177.654 176.300 -0.108 0.000 1.053 207 D CA -0.730 53.224 54.000 -0.078 0.000 0.992 207 D CB 0.923 41.704 40.800 -0.031 0.000 1.145 207 D HN -0.005 nan 8.370 nan 0.000 0.523 208 L N -0.462 120.671 121.223 -0.150 0.000 2.083 208 L HA -0.117 4.224 4.340 0.001 0.000 0.209 208 L C 2.120 178.979 176.870 -0.018 0.000 1.083 208 L CA 1.082 55.800 54.840 -0.203 0.000 0.752 208 L CB -0.484 41.361 42.059 -0.356 0.000 0.899 208 L HN 0.463 nan 8.230 nan 0.000 0.433 209 E N 0.186 120.386 120.200 -0.001 0.000 2.130 209 E HA -0.189 4.161 4.350 0.001 0.000 0.196 209 E C 2.167 178.788 176.600 0.036 0.000 0.998 209 E CA 1.913 58.336 56.400 0.038 0.000 0.806 209 E CB -0.402 29.316 29.700 0.031 0.000 0.738 209 E HN 0.478 nan 8.360 nan 0.000 0.459 210 T N 1.230 115.788 114.554 0.007 0.000 2.746 210 T HA -0.079 4.271 4.350 0.001 0.000 0.267 210 T C 2.169 176.859 174.700 -0.017 0.000 1.039 210 T CA 1.149 63.238 62.100 -0.019 0.000 1.142 210 T CB -0.185 68.617 68.868 -0.110 0.000 0.866 210 T HN 0.122 nan 8.240 nan 0.000 0.444 211 I N 0.617 121.191 120.570 0.008 0.000 2.090 211 I HA -0.169 4.001 4.170 0.001 0.000 0.236 211 I C 2.826 179.017 176.117 0.123 0.000 1.064 211 I CA 1.310 62.655 61.300 0.076 0.000 1.324 211 I CB -0.431 37.668 38.000 0.165 0.000 1.044 211 I HN 0.086 nan 8.210 nan 0.000 0.399 212 R N 1.086 121.713 120.500 0.211 0.000 2.179 212 R HA -0.249 4.091 4.340 0.001 0.000 0.238 212 R C 2.323 178.655 176.300 0.054 0.000 1.119 212 R CA 2.155 58.344 56.100 0.148 0.000 0.915 212 R CB -0.686 29.716 30.300 0.170 0.000 0.870 212 R HN 0.263 nan 8.270 nan 0.000 0.432 213 L N -0.580 120.667 121.223 0.042 0.000 1.990 213 L HA -0.248 4.092 4.340 0.001 0.000 0.213 213 L C 2.648 179.513 176.870 -0.009 0.000 1.072 213 L CA 1.556 56.403 54.840 0.012 0.000 0.755 213 L CB -0.718 41.349 42.059 0.013 0.000 0.889 213 L HN 0.476 nan 8.230 nan 0.000 0.432 214 A N -0.078 122.737 122.820 -0.009 0.000 1.927 214 A HA -0.247 4.074 4.320 0.001 0.000 0.220 214 A C 2.246 179.813 177.584 -0.028 0.000 1.185 214 A CA 1.849 53.870 52.037 -0.027 0.000 0.639 214 A CB -0.812 18.170 19.000 -0.030 0.000 0.820 214 A HN 0.383 nan 8.150 nan 0.000 0.451 215 L N -0.708 120.507 121.223 -0.013 0.000 2.017 215 L HA -0.171 4.169 4.340 0.001 0.000 0.208 215 L C 2.826 179.682 176.870 -0.024 0.000 1.073 215 L CA 1.915 56.742 54.840 -0.022 0.000 0.745 215 L CB -0.684 41.358 42.059 -0.029 0.000 0.894 215 L HN 0.432 nan 8.230 nan 0.000 0.432 216 T N -0.522 114.020 114.554 -0.020 0.000 2.881 216 T HA -0.168 4.182 4.350 0.001 0.000 0.270 216 T C 1.927 176.623 174.700 -0.006 0.000 1.068 216 T CA 1.051 63.143 62.100 -0.013 0.000 1.131 216 T CB -0.325 68.537 68.868 -0.011 0.000 0.871 216 T HN 0.443 nan 8.240 nan 0.000 0.479 217 A N 1.733 124.532 122.820 -0.034 0.000 1.877 217 A HA 0.215 4.536 4.320 0.001 0.000 0.216 217 A C 2.716 180.319 177.584 0.032 0.000 1.186 217 A CA 1.674 53.672 52.037 -0.066 0.000 0.620 217 A CB -1.207 17.701 19.000 -0.152 0.000 0.822 217 A HN 0.522 nan 8.150 nan 0.000 0.443 218 A N -0.605 122.212 122.820 -0.004 0.000 1.972 218 A HA -0.171 4.149 4.320 0.001 0.000 0.219 218 A C 2.032 179.622 177.584 0.010 0.000 1.169 218 A CA 1.786 53.821 52.037 -0.004 0.000 0.635 218 A CB -0.433 18.545 19.000 -0.035 0.000 0.810 218 A HN 0.690 nan 8.150 nan 0.000 0.446 219 E N -0.294 119.912 120.200 0.010 0.000 2.170 219 E HA -0.115 4.235 4.350 0.001 0.000 0.191 219 E C 1.806 178.416 176.600 0.017 0.000 0.981 219 E CA 1.380 57.782 56.400 0.002 0.000 0.830 219 E CB -0.052 29.642 29.700 -0.009 0.000 0.775 219 E HN 0.692 nan 8.360 nan 0.000 0.470 220 T N -3.335 111.253 114.554 0.057 0.000 3.113 220 T HA 0.237 4.587 4.350 0.001 0.000 0.256 220 T C 1.235 175.956 174.700 0.035 0.000 1.131 220 T CA 0.566 62.706 62.100 0.066 0.000 1.074 220 T CB 0.669 69.603 68.868 0.109 0.000 0.944 220 T HN 0.259 nan 8.240 nan 0.000 0.516 221 G N 0.571 109.388 108.800 0.027 0.000 2.155 221 G HA2 -0.085 3.875 3.960 0.001 0.000 0.130 221 G HA3 -0.085 3.875 3.960 0.001 0.000 0.130 221 G C -0.177 174.590 174.900 -0.221 0.000 1.027 221 G CA -0.480 44.556 45.100 -0.108 0.000 0.705 221 G HN 0.683 nan 8.290 nan 0.000 0.496 222 H N -0.892 118.133 119.070 -0.075 0.000 2.559 222 H HA 0.622 5.179 4.556 0.001 0.000 0.343 222 H C -0.494 174.761 175.328 -0.121 0.000 1.209 222 H CA -0.782 55.207 56.048 -0.098 0.000 1.287 222 H CB 2.297 32.002 29.762 -0.094 0.000 1.650 222 H HN 0.170 nan 8.280 nan 0.000 0.567 223 L N 2.058 123.271 121.223 -0.017 0.000 2.264 223 L HA 0.262 4.602 4.340 0.001 0.000 0.289 223 L C -0.953 175.778 176.870 -0.231 0.000 1.044 223 L CA -0.367 54.379 54.840 -0.156 0.000 0.807 223 L CB 0.578 42.534 42.059 -0.171 0.000 1.192 223 L HN 0.272 nan 8.230 nan 0.000 0.425 224 V N 6.078 125.810 119.914 -0.304 0.000 2.495 224 V HA 0.481 4.602 4.120 0.001 0.000 0.298 224 V C -0.614 175.244 176.094 -0.393 0.000 1.031 224 V CA -0.417 61.726 62.300 -0.262 0.000 0.871 224 V CB 1.569 33.318 31.823 -0.125 0.000 0.988 224 V HN 0.523 nan 8.190 nan 0.000 0.432 225 F N 2.519 122.473 119.950 0.006 0.000 2.427 225 F HA 0.834 5.361 4.527 0.001 0.000 0.346 225 F C 0.773 176.570 175.800 -0.004 0.000 1.120 225 F CA -0.365 57.643 58.000 0.013 0.000 1.033 225 F CB 2.045 41.060 39.000 0.024 0.000 1.126 225 F HN 0.607 nan 8.300 nan 0.000 0.462 226 G N 0.461 109.364 108.800 0.172 0.000 2.694 226 G HA2 0.671 4.632 3.960 0.001 0.000 0.290 226 G HA3 0.671 4.632 3.960 0.001 0.000 0.290 226 G C -1.456 173.484 174.900 0.067 0.000 1.386 226 G CA -0.940 44.201 45.100 0.069 0.000 0.872 226 G HN 0.610 nan 8.290 nan 0.000 0.475 227 T N -1.240 113.317 114.554 0.005 0.000 2.893 227 T HA 0.750 5.101 4.350 0.001 0.000 0.293 227 T C -0.483 174.179 174.700 -0.063 0.000 1.027 227 T CA -0.725 61.383 62.100 0.012 0.000 0.988 227 T CB 1.591 70.481 68.868 0.037 0.000 1.043 227 T HN 0.453 nan 8.240 nan 0.000 0.461 228 L N 1.745 122.956 121.223 -0.021 0.000 2.323 228 L HA 0.481 4.821 4.340 0.001 0.000 0.265 228 L C 0.611 177.510 176.870 0.049 0.000 1.012 228 L CA -1.226 53.573 54.840 -0.068 0.000 0.820 228 L CB 1.824 43.874 42.059 -0.015 0.000 1.334 228 L HN 0.889 nan 8.230 nan 0.000 0.427 229 H N -0.798 118.278 119.070 0.009 0.000 2.592 229 H HA 0.047 4.603 4.556 0.001 0.000 0.291 229 H C 0.296 175.634 175.328 0.016 0.000 1.052 229 H CA -0.438 55.618 56.048 0.013 0.000 1.175 229 H CB 0.078 29.843 29.762 0.006 0.000 1.378 229 H HN 0.615 nan 8.280 nan 0.000 0.576 230 T N -0.839 113.790 114.554 0.124 0.000 2.860 230 T HA 0.029 4.379 4.350 0.001 0.000 0.299 230 T C 1.509 176.260 174.700 0.086 0.000 1.045 230 T CA -0.122 62.029 62.100 0.085 0.000 1.071 230 T CB 1.531 70.438 68.868 0.064 0.000 0.985 230 T HN 0.315 nan 8.240 nan 0.000 0.537 231 T N -2.703 111.893 114.554 0.069 0.000 3.132 231 T HA 0.404 4.755 4.350 0.001 0.000 0.274 231 T C 0.328 175.075 174.700 0.077 0.000 1.011 231 T CA -0.173 61.967 62.100 0.066 0.000 0.899 231 T CB -0.103 68.794 68.868 0.048 0.000 1.089 231 T HN 0.839 nan 8.240 nan 0.000 0.543 232 S N -0.441 115.309 115.700 0.083 0.000 2.543 232 S HA 0.669 5.139 4.470 0.001 0.000 0.273 232 S C 1.221 175.879 174.600 0.097 0.000 1.152 232 S CA -0.051 58.211 58.200 0.104 0.000 0.910 232 S CB 1.209 64.474 63.200 0.108 0.000 1.105 232 S HN 0.354 nan 8.310 nan 0.000 0.465 233 A N 4.302 127.188 122.820 0.110 0.000 1.881 233 A HA -0.004 4.316 4.320 0.001 0.000 0.219 233 A C 2.399 180.031 177.584 0.081 0.000 1.215 233 A CA 2.827 54.919 52.037 0.092 0.000 0.648 233 A CB -1.747 17.309 19.000 0.094 0.000 0.832 233 A HN 1.742 nan 8.150 nan 0.000 0.455 234 A N -0.231 122.645 122.820 0.094 0.000 1.883 234 A HA -0.229 4.091 4.320 0.001 0.000 0.217 234 A C 2.109 179.715 177.584 0.038 0.000 1.186 234 A CA 2.068 54.141 52.037 0.059 0.000 0.624 234 A CB -0.546 18.477 19.000 0.039 0.000 0.822 234 A HN 0.645 nan 8.150 nan 0.000 0.444 235 K N -0.954 119.469 120.400 0.040 0.000 2.026 235 K HA -0.093 4.227 4.320 0.001 0.000 0.208 235 K C 2.105 178.728 176.600 0.038 0.000 1.048 235 K CA 1.644 57.949 56.287 0.031 0.000 0.929 235 K CB -0.784 31.735 32.500 0.032 0.000 0.713 235 K HN 0.431 nan 8.250 nan 0.000 0.439 236 T N 2.647 117.230 114.554 0.048 0.000 2.597 236 T HA -0.188 4.163 4.350 0.001 0.000 0.267 236 T C 1.962 176.687 174.700 0.042 0.000 1.053 236 T CA 1.658 63.786 62.100 0.048 0.000 1.165 236 T CB -0.267 68.635 68.868 0.057 0.000 0.863 236 T HN 0.059 nan 8.240 nan 0.000 0.427 237 I N 2.008 122.603 120.570 0.042 0.000 2.052 237 I HA -0.211 3.959 4.170 0.001 0.000 0.235 237 I C 2.302 178.442 176.117 0.039 0.000 1.046 237 I CA 1.678 63.000 61.300 0.037 0.000 1.308 237 I CB -1.595 36.424 38.000 0.032 0.000 1.031 237 I HN 0.220 nan 8.210 nan 0.000 0.395 238 D N 0.527 120.946 120.400 0.032 0.000 2.204 238 D HA -0.273 4.368 4.640 0.001 0.000 0.189 238 D C 2.187 178.511 176.300 0.040 0.000 1.006 238 D CA 2.103 56.122 54.000 0.031 0.000 0.855 238 D CB -0.464 40.348 40.800 0.020 0.000 0.946 238 D HN 0.216 nan 8.370 nan 0.000 0.448 239 R N 1.071 121.592 120.500 0.035 0.000 2.119 239 R HA -0.148 4.193 4.340 0.001 0.000 0.246 239 R C 2.035 178.364 176.300 0.048 0.000 1.146 239 R CA 1.510 57.629 56.100 0.031 0.000 0.962 239 R CB -0.899 29.415 30.300 0.023 0.000 0.863 239 R HN 0.182 nan 8.270 nan 0.000 0.442 240 V N -0.356 119.599 119.914 0.068 0.000 2.270 240 V HA -0.166 3.954 4.120 0.001 0.000 0.245 240 V C 2.356 178.582 176.094 0.221 0.000 1.043 240 V CA 1.773 64.145 62.300 0.121 0.000 1.014 240 V CB -0.372 31.509 31.823 0.098 0.000 0.645 240 V HN 0.241 nan 8.190 nan 0.000 0.447 241 V N 0.087 120.092 119.914 0.151 0.000 2.548 241 V HA -0.176 3.944 4.120 0.001 0.000 0.249 241 V C 2.024 178.244 176.094 0.210 0.000 1.055 241 V CA 1.795 64.194 62.300 0.164 0.000 1.065 241 V CB -0.612 31.249 31.823 0.063 0.000 0.681 241 V HN 0.553 nan 8.190 nan 0.000 0.462 242 D N 0.368 120.847 120.400 0.131 0.000 2.323 242 D HA -0.046 4.594 4.640 0.001 0.000 0.209 242 D C 1.953 178.292 176.300 0.065 0.000 0.973 242 D CA 1.256 55.308 54.000 0.086 0.000 0.874 242 D CB 0.233 41.060 40.800 0.044 0.000 0.930 242 D HN 0.542 nan 8.370 nan 0.000 0.521 243 V N -2.120 117.819 119.914 0.040 0.000 3.573 243 V HA 0.173 4.293 4.120 0.001 0.000 0.270 243 V C 0.441 176.402 176.094 -0.221 0.000 1.221 243 V CA 0.004 62.238 62.300 -0.110 0.000 1.163 243 V CB -1.168 30.534 31.823 -0.203 0.000 0.847 243 V HN -0.219 nan 8.190 nan 0.000 0.468 244 F N 2.194 122.139 119.950 -0.009 0.000 2.399 244 F HA 0.644 5.171 4.527 0.001 0.000 0.334 244 F C -1.864 173.932 175.800 -0.006 0.000 1.097 244 F CA -2.884 55.111 58.000 -0.008 0.000 1.076 244 F CB 1.002 39.997 39.000 -0.009 0.000 1.162 244 F HN -0.061 nan 8.300 nan 0.000 0.495 245 P HA -0.050 nan 4.420 nan 0.000 0.264 245 P C 0.121 177.482 177.300 0.101 0.000 1.183 245 P CA 0.281 63.441 63.100 0.101 0.000 0.763 245 P CB 0.699 32.451 31.700 0.086 0.000 0.807 246 A N 4.944 127.802 122.820 0.063 0.000 1.909 246 A HA -0.265 4.055 4.320 0.001 0.000 0.221 246 A C 1.767 179.375 177.584 0.040 0.000 1.223 246 A CA 1.747 53.812 52.037 0.047 0.000 0.658 246 A CB -1.176 17.842 19.000 0.030 0.000 0.831 246 A HN 0.606 nan 8.150 nan 0.000 0.462 247 E N -0.604 119.619 120.200 0.037 0.000 2.501 247 E HA -0.161 4.189 4.350 0.001 0.000 0.203 247 E C 1.236 177.848 176.600 0.021 0.000 1.072 247 E CA 1.270 57.685 56.400 0.026 0.000 0.885 247 E CB -0.121 29.595 29.700 0.026 0.000 0.813 247 E HN 0.919 nan 8.360 nan 0.000 0.556 248 E N -0.157 120.061 120.200 0.031 0.000 2.702 248 E HA 0.028 4.378 4.350 0.001 0.000 0.225 248 E C 1.116 177.677 176.600 -0.064 0.000 0.942 248 E CA -0.133 56.266 56.400 -0.002 0.000 1.210 248 E CB 0.445 30.172 29.700 0.045 0.000 1.143 248 E HN -0.012 nan 8.360 nan 0.000 0.544 249 K N 0.881 121.271 120.400 -0.017 0.000 1.991 249 K HA -0.148 4.172 4.320 0.001 0.000 0.212 249 K C 2.151 178.702 176.600 -0.082 0.000 1.049 249 K CA 1.353 57.616 56.287 -0.041 0.000 0.932 249 K CB -0.302 32.207 32.500 0.015 0.000 0.717 249 K HN 0.109 nan 8.250 nan 0.000 0.441 250 A N 2.516 125.305 122.820 -0.052 0.000 1.893 250 A HA -0.317 4.003 4.320 0.001 0.000 0.222 250 A C 2.226 179.762 177.584 -0.080 0.000 1.309 250 A CA 2.506 54.511 52.037 -0.052 0.000 0.681 250 A CB -0.899 18.079 19.000 -0.037 0.000 0.842 250 A HN 0.394 nan 8.150 nan 0.000 0.468 251 M N -0.650 118.892 119.600 -0.097 0.000 2.149 251 M HA -0.147 4.333 4.480 0.001 0.000 0.261 251 M C 2.022 178.223 176.300 -0.164 0.000 1.064 251 M CA 2.087 57.319 55.300 -0.113 0.000 1.102 251 M CB -0.354 32.180 32.600 -0.111 0.000 1.369 251 M HN 0.310 nan 8.290 nan 0.000 0.408 252 V N -0.285 119.480 119.914 -0.249 0.000 2.255 252 V HA -0.236 3.884 4.120 0.001 0.000 0.243 252 V C 2.341 178.329 176.094 -0.177 0.000 1.038 252 V CA 1.989 64.095 62.300 -0.324 0.000 1.008 252 V CB -0.818 30.631 31.823 -0.623 0.000 0.645 252 V HN 0.492 nan 8.190 nan 0.000 0.449 253 R N 0.191 120.615 120.500 -0.127 0.000 2.103 253 R HA -0.215 4.125 4.340 0.001 0.000 0.242 253 R C 2.639 178.903 176.300 -0.060 0.000 1.142 253 R CA 1.996 58.055 56.100 -0.068 0.000 0.960 253 R CB -0.522 29.752 30.300 -0.043 0.000 0.858 253 R HN 0.518 nan 8.270 nan 0.000 0.439 254 S N -0.175 115.485 115.700 -0.066 0.000 2.343 254 S HA -0.202 4.268 4.470 0.001 0.000 0.219 254 S C 1.999 176.566 174.600 -0.054 0.000 1.033 254 S CA 1.653 59.821 58.200 -0.053 0.000 1.014 254 S CB -0.168 63.001 63.200 -0.052 0.000 0.915 254 S HN 0.329 nan 8.310 nan 0.000 0.435 255 M N 0.432 119.989 119.600 -0.072 0.000 2.163 255 M HA -0.167 4.313 4.480 0.001 0.000 0.258 255 M C 2.294 178.562 176.300 -0.053 0.000 1.071 255 M CA 1.819 57.080 55.300 -0.065 0.000 1.093 255 M CB -1.059 31.488 32.600 -0.087 0.000 1.285 255 M HN 0.443 nan 8.290 nan 0.000 0.420 256 L N 1.273 122.461 121.223 -0.058 0.000 1.991 256 L HA -0.257 4.083 4.340 0.001 0.000 0.221 256 L C 2.734 179.587 176.870 -0.028 0.000 1.079 256 L CA 2.725 57.542 54.840 -0.039 0.000 0.778 256 L CB -1.185 40.853 42.059 -0.034 0.000 0.893 256 L HN 0.544 nan 8.230 nan 0.000 0.437 257 S N -1.984 113.700 115.700 -0.027 0.000 2.462 257 S HA -0.236 4.234 4.470 0.001 0.000 0.243 257 S C 1.734 176.322 174.600 -0.020 0.000 1.003 257 S CA 1.632 59.820 58.200 -0.019 0.000 0.970 257 S CB -0.588 62.600 63.200 -0.019 0.000 0.762 257 S HN 0.727 nan 8.310 nan 0.000 0.510 258 E N 0.440 120.625 120.200 -0.025 0.000 2.340 258 E HA 0.071 4.421 4.350 0.001 0.000 0.198 258 E C 1.798 178.383 176.600 -0.024 0.000 0.961 258 E CA 0.689 57.075 56.400 -0.023 0.000 0.905 258 E CB 0.377 30.062 29.700 -0.025 0.000 0.884 258 E HN 0.770 nan 8.360 nan 0.000 0.491 259 S N 0.043 115.727 115.700 -0.027 0.000 2.505 259 S HA 0.111 4.582 4.470 0.001 0.000 0.216 259 S C 0.606 175.188 174.600 -0.030 0.000 1.018 259 S CA -0.471 57.711 58.200 -0.030 0.000 0.911 259 S CB 0.177 63.358 63.200 -0.032 0.000 0.818 259 S HN 0.027 nan 8.310 nan 0.000 0.497 260 L N 3.095 124.304 121.223 -0.023 0.000 2.562 260 L HA 0.280 4.621 4.340 0.001 0.000 0.271 260 L C 1.062 177.922 176.870 -0.016 0.000 1.167 260 L CA 0.514 55.344 54.840 -0.017 0.000 0.917 260 L CB 0.374 42.429 42.059 -0.007 0.000 1.187 260 L HN 0.088 nan 8.230 nan 0.000 0.482 261 Q N 2.052 121.840 119.800 -0.021 0.000 2.394 261 Q HA 0.262 4.602 4.340 0.001 0.000 0.218 261 Q C 0.131 176.128 176.000 -0.004 0.000 0.907 261 Q CA 0.655 56.447 55.803 -0.018 0.000 0.919 261 Q CB 0.627 29.344 28.738 -0.034 0.000 1.051 261 Q HN 0.749 nan 8.270 nan 0.000 0.538 262 S N -1.224 114.481 115.700 0.008 0.000 2.680 262 S HA 0.411 4.882 4.470 0.001 0.000 0.284 262 S C -1.899 172.728 174.600 0.045 0.000 1.055 262 S CA -0.675 57.538 58.200 0.022 0.000 0.849 262 S CB 0.908 64.122 63.200 0.024 0.000 1.068 262 S HN -0.150 nan 8.310 nan 0.000 0.453 263 V N 3.873 123.815 119.914 0.047 0.000 2.588 263 V HA 0.628 4.748 4.120 0.001 0.000 0.304 263 V C -0.712 175.431 176.094 0.081 0.000 1.042 263 V CA -0.527 61.814 62.300 0.069 0.000 0.877 263 V CB 1.575 33.435 31.823 0.061 0.000 0.996 263 V HN 0.811 nan 8.190 nan 0.000 0.425 264 I N 3.468 124.108 120.570 0.118 0.000 2.410 264 I HA 0.440 4.611 4.170 0.001 0.000 0.286 264 I C -0.120 176.097 176.117 0.166 0.000 1.009 264 I CA -0.085 61.305 61.300 0.149 0.000 1.111 264 I CB 1.982 40.107 38.000 0.208 0.000 1.262 264 I HN 0.488 nan 8.210 nan 0.000 0.443 265 S N 5.984 121.776 115.700 0.153 0.000 2.451 265 S HA 0.475 4.945 4.470 0.001 0.000 0.301 265 S C -0.529 174.153 174.600 0.136 0.000 1.116 265 S CA -0.579 57.701 58.200 0.134 0.000 1.093 265 S CB 1.861 65.124 63.200 0.106 0.000 1.017 265 S HN 0.629 nan 8.310 nan 0.000 0.482 266 Q N 1.207 121.071 119.800 0.106 0.000 2.495 266 Q HA 0.773 5.114 4.340 0.001 0.000 0.283 266 Q C -1.092 174.890 176.000 -0.030 0.000 1.097 266 Q CA -0.579 55.238 55.803 0.024 0.000 0.836 266 Q CB 2.100 30.888 28.738 0.082 0.000 1.426 266 Q HN 0.629 nan 8.270 nan 0.000 0.459 267 T N 0.586 115.077 114.554 -0.105 0.000 3.168 267 T HA 0.318 4.668 4.350 0.001 0.000 0.373 267 T C -2.131 172.515 174.700 -0.089 0.000 1.681 267 T CA -0.648 61.411 62.100 -0.068 0.000 1.135 267 T CB 0.774 69.619 68.868 -0.038 0.000 1.477 267 T HN 0.397 nan 8.240 nan 0.000 0.480 268 L N 4.204 125.394 121.223 -0.056 0.000 2.334 268 L HA 0.731 5.071 4.340 0.001 0.000 0.277 268 L C -0.051 176.799 176.870 -0.034 0.000 1.075 268 L CA -0.345 54.466 54.840 -0.047 0.000 0.804 268 L CB 1.041 43.083 42.059 -0.028 0.000 1.174 268 L HN 0.645 nan 8.230 nan 0.000 0.438 269 I N 2.145 122.696 120.570 -0.030 0.000 2.730 269 I HA 0.304 4.475 4.170 0.001 0.000 0.298 269 I C -0.179 175.931 176.117 -0.012 0.000 1.089 269 I CA -0.991 60.297 61.300 -0.019 0.000 1.041 269 I CB 1.994 39.983 38.000 -0.018 0.000 1.235 269 I HN 0.413 nan 8.210 nan 0.000 0.423 270 K N 4.691 125.086 120.400 -0.007 0.000 2.382 270 K HA 0.106 4.426 4.320 0.001 0.000 0.286 270 K C -0.161 176.438 176.600 -0.003 0.000 1.062 270 K CA -0.121 56.164 56.287 -0.004 0.000 1.000 270 K CB 0.345 32.844 32.500 -0.002 0.000 0.954 270 K HN 0.356 nan 8.250 nan 0.000 0.470 271 K N 3.987 124.385 120.400 -0.003 0.000 2.326 271 K HA 0.107 4.427 4.320 0.001 0.000 0.275 271 K C 0.438 177.038 176.600 -0.000 0.000 1.018 271 K CA -0.327 55.959 56.287 -0.001 0.000 0.962 271 K CB 0.533 33.032 32.500 -0.001 0.000 0.953 271 K HN 0.447 nan 8.250 nan 0.000 0.475 277 V N 2.699 122.606 119.914 -0.012 0.000 2.876 277 V HA 0.871 4.991 4.120 0.001 0.000 0.312 277 V C -0.838 175.232 176.094 -0.039 0.000 1.085 277 V CA -0.423 61.869 62.300 -0.013 0.000 0.945 277 V CB 2.012 33.834 31.823 -0.002 0.000 1.017 277 V HN 0.822 nan 8.190 nan 0.000 0.428 278 A N 4.859 127.646 122.820 -0.056 0.000 2.331 278 A HA 0.891 5.211 4.320 0.001 0.000 0.283 278 A C 0.137 177.561 177.584 -0.266 0.000 1.142 278 A CA 0.151 52.082 52.037 -0.178 0.000 0.812 278 A CB 0.892 19.768 19.000 -0.206 0.000 1.074 278 A HN 1.844 nan 8.150 nan 0.000 0.497 279 A N 2.679 125.315 122.820 -0.307 0.000 2.304 279 A HA 0.674 4.994 4.320 0.001 0.000 0.323 279 A C -0.702 176.678 177.584 -0.340 0.000 1.195 279 A CA -0.502 51.405 52.037 -0.216 0.000 0.826 279 A CB 0.305 19.256 19.000 -0.082 0.000 1.184 279 A HN 0.961 nan 8.150 nan 0.000 0.496 280 H N 0.574 119.692 119.070 0.080 0.000 2.489 280 H HA 0.472 5.029 4.556 0.001 0.000 0.343 280 H C -0.406 174.952 175.328 0.049 0.000 1.086 280 H CA -0.446 55.661 56.048 0.098 0.000 1.198 280 H CB 1.587 31.465 29.762 0.193 0.000 1.490 280 H HN 0.784 nan 8.280 nan 0.000 0.504 281 E N 3.747 124.035 120.200 0.147 0.000 2.227 281 E HA 0.372 4.723 4.350 0.001 0.000 0.282 281 E C -0.926 175.718 176.600 0.073 0.000 1.015 281 E CA -0.493 55.954 56.400 0.079 0.000 0.823 281 E CB 0.728 30.469 29.700 0.069 0.000 1.081 281 E HN 0.522 nan 8.360 nan 0.000 0.396 282 I N 5.240 125.815 120.570 0.008 0.000 2.418 282 I HA 0.307 4.478 4.170 0.001 0.000 0.287 282 I C -0.453 175.641 176.117 -0.039 0.000 1.008 282 I CA -0.805 60.474 61.300 -0.036 0.000 1.104 282 I CB 1.735 39.655 38.000 -0.134 0.000 1.264 282 I HN 0.520 nan 8.210 nan 0.000 0.438 283 M N 8.140 127.730 119.600 -0.017 0.000 2.259 283 M HA 0.571 5.052 4.480 0.001 0.000 0.304 283 M C -1.725 174.566 176.300 -0.014 0.000 1.019 283 M CA -0.449 54.845 55.300 -0.010 0.000 0.922 283 M CB 1.948 34.560 32.600 0.020 0.000 1.600 283 M HN 0.467 nan 8.290 nan 0.000 0.433 284 I N 2.956 123.512 120.570 -0.023 0.000 2.441 284 I HA 0.411 4.581 4.170 0.001 0.000 0.295 284 I C 1.000 177.110 176.117 -0.013 0.000 0.994 284 I CA -0.994 60.292 61.300 -0.023 0.000 1.144 284 I CB 2.052 40.029 38.000 -0.038 0.000 1.314 284 I HN 0.837 nan 8.210 nan 0.000 0.445 285 G N 2.992 111.787 108.800 -0.009 0.000 2.368 285 G HA2 0.240 4.200 3.960 0.001 0.000 0.233 285 G HA3 0.240 4.200 3.960 0.001 0.000 0.233 285 G C -0.224 174.670 174.900 -0.010 0.000 1.267 285 G CA 0.407 45.502 45.100 -0.008 0.000 0.873 285 G HN 0.593 nan 8.290 nan 0.000 0.539 286 T N 3.727 118.276 114.554 -0.008 0.000 3.933 286 T HA 0.385 4.735 4.350 0.001 0.000 0.379 286 T C -1.754 172.942 174.700 -0.006 0.000 1.232 286 T CA -0.518 61.577 62.100 -0.008 0.000 1.122 286 T CB 1.795 70.658 68.868 -0.009 0.000 1.239 286 T HN 0.207 nan 8.240 nan 0.000 0.475 287 P HA -0.280 nan 4.420 nan 0.000 0.226 287 P C 1.357 178.654 177.300 -0.004 0.000 1.154 287 P CA 2.261 65.358 63.100 -0.006 0.000 0.918 287 P CB 0.151 31.847 31.700 -0.006 0.000 0.790 288 A N -0.971 121.848 122.820 -0.003 0.000 1.851 288 A HA -0.211 4.109 4.320 0.001 0.000 0.216 288 A C 2.275 179.860 177.584 0.002 0.000 1.195 288 A CA 1.994 54.031 52.037 -0.000 0.000 0.622 288 A CB -1.579 17.422 19.000 0.001 0.000 0.831 288 A HN 0.134 nan 8.150 nan 0.000 0.444 289 I N -0.894 119.678 120.570 0.003 0.000 2.286 289 I HA -0.272 3.899 4.170 0.001 0.000 0.248 289 I C 2.645 178.764 176.117 0.004 0.000 1.115 289 I CA 0.999 62.303 61.300 0.007 0.000 1.392 289 I CB -0.548 37.457 38.000 0.008 0.000 1.065 289 I HN 0.254 nan 8.210 nan 0.000 0.418 290 R N 1.399 121.899 120.500 -0.001 0.000 2.168 290 R HA -0.230 4.111 4.340 0.001 0.000 0.242 290 R C 1.907 178.205 176.300 -0.004 0.000 1.123 290 R CA 1.869 57.966 56.100 -0.004 0.000 0.928 290 R CB -1.784 28.512 30.300 -0.007 0.000 0.873 290 R HN 0.427 nan 8.270 nan 0.000 0.434 291 N N 1.029 119.727 118.700 -0.003 0.000 2.011 291 N HA -0.169 4.572 4.740 0.001 0.000 0.199 291 N C 2.016 177.526 175.510 -0.001 0.000 1.047 291 N CA 1.369 54.417 53.050 -0.003 0.000 0.863 291 N CB -0.808 37.678 38.487 -0.001 0.000 1.056 291 N HN 0.174 nan 8.380 nan 0.000 0.427 292 L N 0.443 121.668 121.223 0.004 0.000 2.151 292 L HA -0.217 4.124 4.340 0.001 0.000 0.219 292 L C 1.004 177.877 176.870 0.005 0.000 1.083 292 L CA 1.030 55.875 54.840 0.007 0.000 0.782 292 L CB -0.538 41.530 42.059 0.014 0.000 0.891 292 L HN 0.183 nan 8.230 nan 0.000 0.439 297 K N 1.349 121.750 120.400 0.003 0.000 3.358 297 K HA 0.116 4.437 4.320 0.001 0.000 0.297 297 K C 1.385 177.991 176.600 0.009 0.000 1.064 297 K CA -0.010 56.279 56.287 0.005 0.000 1.144 297 K CB 0.019 32.522 32.500 0.006 0.000 1.289 297 K HN 0.139 nan 8.250 nan 0.000 0.372 298 V N 0.819 120.738 119.914 0.009 0.000 2.626 298 V HA -0.248 3.873 4.120 0.001 0.000 0.252 298 V C 2.081 178.183 176.094 0.013 0.000 1.067 298 V CA 1.811 64.120 62.300 0.014 0.000 1.081 298 V CB -0.254 31.577 31.823 0.014 0.000 0.686 298 V HN 0.535 nan 8.190 nan 0.000 0.468 299 A N 0.234 123.055 122.820 0.002 0.000 1.870 299 A HA -0.330 3.990 4.320 0.001 0.000 0.219 299 A C 1.649 179.237 177.584 0.008 0.000 1.224 299 A CA 2.186 54.217 52.037 -0.010 0.000 0.650 299 A CB -0.759 18.233 19.000 -0.014 0.000 0.836 299 A HN 0.747 nan 8.150 nan 0.000 0.454 300 Q N -0.763 119.050 119.800 0.021 0.000 2.634 300 Q HA 0.256 4.596 4.340 0.001 0.000 0.222 300 Q C 0.738 176.774 176.000 0.062 0.000 1.004 300 Q CA 0.456 56.284 55.803 0.042 0.000 0.965 300 Q CB -0.453 28.303 28.738 0.030 0.000 1.586 300 Q HN 0.788 nan 8.270 nan 0.000 0.409 301 M N -1.518 118.134 119.600 0.086 0.000 2.718 301 M HA 0.012 4.493 4.480 0.001 0.000 0.259 301 M C 1.291 177.700 176.300 0.182 0.000 1.240 301 M CA 1.028 56.392 55.300 0.107 0.000 1.210 301 M CB 0.080 32.737 32.600 0.096 0.000 1.281 301 M HN 0.357 nan 8.290 nan 0.000 0.515 302 Y N 0.878 121.180 120.300 0.003 0.000 2.069 302 Y HA -0.356 4.195 4.550 0.000 0.000 0.278 302 Y C 2.762 178.663 175.900 0.001 0.000 1.175 302 Y CA 2.058 60.160 58.100 0.003 0.000 1.134 302 Y CB -0.219 38.243 38.460 0.004 0.000 0.965 302 Y HN 0.573 nan 8.280 nan 0.000 0.498 303 S N -0.195 115.630 115.700 0.208 0.000 2.402 303 S HA -0.185 4.285 4.470 0.001 0.000 0.229 303 S C 2.069 176.687 174.600 0.030 0.000 1.021 303 S CA 0.678 58.928 58.200 0.084 0.000 0.974 303 S CB -0.709 62.542 63.200 0.084 0.000 0.800 303 S HN 0.456 nan 8.310 nan 0.000 0.484 304 A N 2.381 125.229 122.820 0.047 0.000 1.883 304 A HA 0.006 4.326 4.320 0.001 0.000 0.217 304 A C 2.223 179.803 177.584 -0.007 0.000 1.186 304 A CA 1.709 53.758 52.037 0.020 0.000 0.624 304 A CB -0.914 18.105 19.000 0.031 0.000 0.822 304 A HN 0.621 nan 8.150 nan 0.000 0.444 305 I N -0.787 119.774 120.570 -0.016 0.000 2.315 305 I HA -0.289 3.882 4.170 0.001 0.000 0.248 305 I C 2.670 178.728 176.117 -0.098 0.000 1.117 305 I CA 1.439 62.703 61.300 -0.060 0.000 1.404 305 I CB -0.507 37.444 38.000 -0.081 0.000 1.071 305 I HN 0.412 nan 8.210 nan 0.000 0.419 306 Q N 0.217 119.942 119.800 -0.125 0.000 2.226 306 Q HA -0.167 4.173 4.340 0.001 0.000 0.204 306 Q C 1.982 177.937 176.000 -0.076 0.000 0.975 306 Q CA 1.997 57.721 55.803 -0.131 0.000 0.866 306 Q CB -0.178 28.475 28.738 -0.142 0.000 0.915 306 Q HN 0.631 nan 8.270 nan 0.000 0.440 307 T N -4.115 110.408 114.554 -0.051 0.000 3.086 307 T HA 0.163 4.513 4.350 0.001 0.000 0.250 307 T C 1.452 176.130 174.700 -0.035 0.000 1.074 307 T CA 0.313 62.392 62.100 -0.035 0.000 0.988 307 T CB 0.492 69.348 68.868 -0.020 0.000 0.988 307 T HN 0.232 nan 8.240 nan 0.000 0.530 308 G N 0.673 109.447 108.800 -0.044 0.000 2.920 308 G HA2 0.332 4.292 3.960 0.001 0.000 0.208 308 G HA3 0.332 4.292 3.960 0.001 0.000 0.208 308 G C 1.369 176.240 174.900 -0.049 0.000 1.159 308 G CA 0.144 45.219 45.100 -0.042 0.000 0.784 308 G HN 0.550 nan 8.290 nan 0.000 0.535 309 G N 1.658 110.427 108.800 -0.052 0.000 2.574 309 G HA2 -0.345 3.615 3.960 0.001 0.000 0.220 309 G HA3 -0.345 3.615 3.960 0.001 0.000 0.220 309 G C 2.114 176.985 174.900 -0.049 0.000 1.173 309 G CA 1.803 46.870 45.100 -0.054 0.000 0.772 309 G HN 0.799 nan 8.290 nan 0.000 0.585 310 S N -0.491 115.185 115.700 -0.040 0.000 2.595 310 S HA 0.184 4.654 4.470 0.001 0.000 0.235 310 S C 1.856 176.434 174.600 -0.037 0.000 0.974 310 S CA 0.880 59.059 58.200 -0.035 0.000 0.942 310 S CB 0.090 63.273 63.200 -0.027 0.000 0.766 310 S HN 0.149 nan 8.310 nan 0.000 0.536 311 L N 0.430 121.626 121.223 -0.044 0.000 2.556 311 L HA 0.510 4.850 4.340 0.001 0.000 0.226 311 L C 1.633 178.464 176.870 -0.066 0.000 1.089 311 L CA 1.160 55.972 54.840 -0.047 0.000 0.864 311 L CB 0.260 42.294 42.059 -0.042 0.000 1.067 311 L HN 0.528 nan 8.230 nan 0.000 0.477 312 G N -1.346 107.409 108.800 -0.075 0.000 2.192 312 G HA2 -0.201 3.759 3.960 0.001 0.000 0.193 312 G HA3 -0.201 3.759 3.960 0.001 0.000 0.193 312 G C 0.427 175.256 174.900 -0.118 0.000 0.999 312 G CA 0.064 45.103 45.100 -0.102 0.000 0.659 312 G HN 0.161 nan 8.290 nan 0.000 0.503 313 M N 0.428 119.972 119.600 -0.094 0.000 2.157 313 M HA 0.532 5.012 4.480 0.001 0.000 0.304 313 M C 0.604 176.848 176.300 -0.092 0.000 1.171 313 M CA 0.419 55.664 55.300 -0.092 0.000 1.157 313 M CB 0.745 33.302 32.600 -0.072 0.000 1.403 313 M HN 0.499 nan 8.290 nan 0.000 0.473 314 Q N -0.535 119.211 119.800 -0.090 0.000 2.468 314 Q HA 0.341 4.681 4.340 0.001 0.000 0.263 314 Q C -1.605 174.326 176.000 -0.113 0.000 0.979 314 Q CA -0.812 54.934 55.803 -0.095 0.000 0.932 314 Q CB 0.921 29.618 28.738 -0.069 0.000 1.462 314 Q HN 0.561 nan 8.270 nan 0.000 0.403 315 T N 2.718 117.164 114.554 -0.181 0.000 2.932 315 T HA 0.057 4.408 4.350 0.001 0.000 0.312 315 T C 1.221 175.856 174.700 -0.109 0.000 1.071 315 T CA -0.101 61.849 62.100 -0.250 0.000 1.128 315 T CB 0.533 69.158 68.868 -0.406 0.000 0.984 315 T HN 0.586 nan 8.240 nan 0.000 0.549 316 L N 3.062 124.254 121.223 -0.053 0.000 1.970 316 L HA -0.100 4.240 4.340 0.001 0.000 0.212 316 L C 1.903 178.772 176.870 -0.001 0.000 1.071 316 L CA 2.081 56.925 54.840 0.006 0.000 0.751 316 L CB -0.833 41.255 42.059 0.049 0.000 0.889 316 L HN 0.613 nan 8.230 nan 0.000 0.432 317 D N -0.551 119.853 120.400 0.007 0.000 2.116 317 D HA -0.311 4.330 4.640 0.001 0.000 0.193 317 D C 2.222 178.513 176.300 -0.015 0.000 0.998 317 D CA 2.100 56.107 54.000 0.012 0.000 0.836 317 D CB -0.362 40.461 40.800 0.039 0.000 0.951 317 D HN 0.478 nan 8.370 nan 0.000 0.449 318 M N 0.147 119.717 119.600 -0.051 0.000 2.088 318 M HA -0.261 4.219 4.480 0.001 0.000 0.256 318 M C 2.349 178.633 176.300 -0.027 0.000 1.071 318 M CA 1.667 56.936 55.300 -0.052 0.000 1.097 318 M CB -0.302 32.244 32.600 -0.090 0.000 1.315 318 M HN 0.293 nan 8.290 nan 0.000 0.406 319 C N 0.812 120.101 119.300 -0.019 0.000 2.413 319 C HA -0.165 4.295 4.460 0.001 0.000 0.276 319 C C 2.533 177.528 174.990 0.008 0.000 1.236 319 C CA 1.186 60.207 59.018 0.005 0.000 1.735 319 C CB -1.290 26.467 27.740 0.027 0.000 2.031 319 C HN 0.673 nan 8.230 nan 0.000 0.474 320 L N 1.867 123.093 121.223 0.004 0.000 1.951 320 L HA -0.279 4.062 4.340 0.001 0.000 0.222 320 L C 2.856 179.728 176.870 0.004 0.000 1.078 320 L CA 2.776 57.618 54.840 0.004 0.000 0.778 320 L CB -0.987 41.076 42.059 0.006 0.000 0.893 320 L HN 0.524 nan 8.230 nan 0.000 0.436 321 K N 0.582 120.983 120.400 0.002 0.000 2.107 321 K HA -0.145 4.176 4.320 0.001 0.000 0.211 321 K C 1.306 177.907 176.600 0.002 0.000 1.049 321 K CA 1.240 57.528 56.287 0.001 0.000 0.927 321 K CB -1.355 31.144 32.500 -0.002 0.000 0.714 321 K HN 0.305 nan 8.250 nan 0.000 0.452 322 G N 0.000 108.801 108.800 0.002 0.000 5.446 322 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 322 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 322 G CA 0.000 45.103 45.100 0.006 0.000 0.502 322 G HN 0.000 nan 8.290 nan 0.000 0.925