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 3n99_1_c DATA FIRST_RESID -1 DATA SEQUENCE GHMRTNKDRL VRISVVGEIA PAKMRSPYSV TTEGTVRVIP VLGGITYNVK DATA SEQUENCE VGDSAYGWAG DHVEPGVSVM ARRKEEEIPL MTLSCIGNEV IVMSGDAKGS DATA SEQUENCE RGFVTGKHGG VNHVLVHFEE EVLGKLMVGD KILIKAWGQG LKLLDHPDVK DATA SEQUENCE VMNIDPDLFE KLGIQEKNGK IHVPVVAKIP AHMMGSGIGA SSSASTDYDI DATA SEQUENCE MASNPEDLGV ADLKLGDIVA IQDHDNSYGV GKYRKGAVSI GVVVHSACVS DATA SEQUENCE AGHGPGVVVI MTGDESKILP EEVERANISD YL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.864 174.900 -0.060 0.000 0.946 -1 G CA 0.000 45.036 45.100 -0.106 0.000 0.502 0 H N -1.147 117.925 119.070 0.002 0.000 2.797 0 H HA 0.798 5.354 4.556 0.000 0.000 0.372 0 H C 0.073 175.428 175.328 0.044 0.000 1.168 0 H CA -1.169 54.883 56.048 0.007 0.000 1.163 0 H CB 0.906 30.676 29.762 0.013 0.000 1.778 0 H HN 0.542 nan 8.280 nan 0.000 0.551 1 M N 1.553 121.301 119.600 0.246 0.000 2.252 1 M HA 0.152 4.632 4.480 0.000 0.000 0.333 1 M C 0.479 176.948 176.300 0.282 0.000 1.111 1 M CA 0.353 55.794 55.300 0.235 0.000 1.140 1 M CB 0.514 33.276 32.600 0.270 0.000 1.538 1 M HN 0.506 nan 8.290 nan 0.000 0.448 2 R N 1.681 122.290 120.500 0.181 0.000 2.401 2 R HA 0.166 4.506 4.340 0.000 0.000 0.299 2 R C -0.069 176.305 176.300 0.123 0.000 1.064 2 R CA 0.281 56.469 56.100 0.147 0.000 1.000 2 R CB 0.349 30.691 30.300 0.069 0.000 0.973 2 R HN 0.780 nan 8.270 nan 0.000 0.438 3 T N -0.962 113.656 114.554 0.108 0.000 2.887 3 T HA 0.178 4.528 4.350 0.000 0.000 0.292 3 T C 0.464 175.184 174.700 0.033 0.000 1.087 3 T CA -1.101 61.027 62.100 0.047 0.000 1.009 3 T CB 1.376 70.249 68.868 0.009 0.000 1.203 3 T HN 0.573 nan 8.240 nan 0.000 0.518 4 N N 0.279 118.981 118.700 0.004 0.000 2.346 4 N HA 0.009 4.749 4.740 0.000 0.000 0.225 4 N C 1.095 176.620 175.510 0.025 0.000 1.144 4 N CA -0.471 52.587 53.050 0.015 0.000 0.837 4 N CB -0.227 38.261 38.487 0.003 0.000 1.069 4 N HN 0.929 nan 8.380 nan 0.000 0.487 5 K N -0.252 120.163 120.400 0.026 0.000 2.152 5 K HA -0.144 4.176 4.320 0.000 0.000 0.206 5 K C 0.235 176.945 176.600 0.182 0.000 1.048 5 K CA 1.355 57.678 56.287 0.059 0.000 0.933 5 K CB -0.026 32.492 32.500 0.029 0.000 0.721 5 K HN -0.091 nan 8.250 nan 0.000 0.447 6 D N 1.124 121.606 120.400 0.136 0.000 2.269 6 D HA -0.051 4.589 4.640 0.000 0.000 0.208 6 D C 1.562 177.927 176.300 0.108 0.000 0.963 6 D CA 0.800 54.876 54.000 0.128 0.000 0.864 6 D CB 0.048 40.900 40.800 0.086 0.000 0.936 6 D HN 0.340 nan 8.370 nan 0.000 0.505 7 R N -0.110 120.444 120.500 0.091 0.000 2.310 7 R HA 0.178 4.518 4.340 0.000 0.000 0.202 7 R C 0.538 176.895 176.300 0.095 0.000 0.933 7 R CA -0.069 56.075 56.100 0.074 0.000 1.054 7 R CB 0.273 30.602 30.300 0.048 0.000 0.985 7 R HN 0.139 nan 8.270 nan 0.000 0.489 8 L N 1.330 122.645 121.223 0.152 0.000 2.439 8 L HA 0.143 4.484 4.340 0.000 0.000 0.269 8 L C 0.173 177.180 176.870 0.228 0.000 1.179 8 L CA -0.404 54.550 54.840 0.189 0.000 0.828 8 L CB 1.015 43.212 42.059 0.230 0.000 1.106 8 L HN -0.192 nan 8.230 nan 0.000 0.467 9 V N 3.334 123.357 119.914 0.182 0.000 2.465 9 V HA 0.309 4.429 4.120 0.000 0.000 0.279 9 V C 0.243 176.451 176.094 0.189 0.000 1.045 9 V CA -0.490 61.892 62.300 0.136 0.000 0.938 9 V CB 1.360 33.232 31.823 0.083 0.000 0.986 9 V HN 0.637 nan 8.190 nan 0.000 0.467 10 R N 4.115 124.663 120.500 0.080 0.000 2.255 10 R HA 0.737 5.077 4.340 0.000 0.000 0.326 10 R C -1.053 175.255 176.300 0.013 0.000 0.986 10 R CA -0.329 55.783 56.100 0.021 0.000 0.847 10 R CB 1.108 31.263 30.300 -0.243 0.000 1.111 10 R HN 0.771 nan 8.270 nan 0.000 0.452 11 I N 2.298 122.896 120.570 0.046 0.000 2.722 11 I HA 0.238 4.409 4.170 0.000 0.000 0.295 11 I C -0.631 175.506 176.117 0.033 0.000 1.161 11 I CA -0.637 60.682 61.300 0.032 0.000 1.032 11 I CB 2.325 40.349 38.000 0.041 0.000 1.244 11 I HN 0.759 nan 8.210 nan 0.000 0.421 12 S N 6.166 121.877 115.700 0.018 0.000 2.481 12 S HA 0.352 4.823 4.470 0.000 0.000 0.282 12 S C -0.591 174.023 174.600 0.025 0.000 1.243 12 S CA -0.507 57.704 58.200 0.018 0.000 1.078 12 S CB 0.491 63.697 63.200 0.009 0.000 0.916 12 S HN 0.362 nan 8.310 nan 0.000 0.495 13 V N 5.206 125.138 119.914 0.031 0.000 2.384 13 V HA 0.478 4.598 4.120 0.000 0.000 0.287 13 V C 0.036 176.146 176.094 0.028 0.000 1.020 13 V CA -0.775 61.545 62.300 0.032 0.000 0.850 13 V CB 1.568 33.416 31.823 0.042 0.000 0.987 13 V HN 0.854 nan 8.190 nan 0.000 0.436 14 V N 5.356 125.284 119.914 0.023 0.000 2.532 14 V HA 1.013 5.133 4.120 0.000 0.000 0.295 14 V C 0.421 176.526 176.094 0.018 0.000 1.041 14 V CA 0.683 62.994 62.300 0.018 0.000 0.926 14 V CB 1.432 33.262 31.823 0.012 0.000 0.992 14 V HN 1.011 nan 8.190 nan 0.000 0.457 15 G N 4.834 113.644 108.800 0.015 0.000 2.782 15 G HA2 0.700 4.660 3.960 0.000 0.000 0.304 15 G HA3 0.700 4.660 3.960 0.000 0.000 0.304 15 G C -1.384 173.516 174.900 -0.000 0.000 1.315 15 G CA -0.248 44.857 45.100 0.009 0.000 0.791 15 G HN 0.936 nan 8.290 nan 0.000 0.519 16 E N -1.158 119.034 120.200 -0.014 0.000 2.408 16 E HA 0.565 4.915 4.350 0.000 0.000 0.275 16 E C -1.019 175.552 176.600 -0.047 0.000 0.935 16 E CA -1.002 55.383 56.400 -0.024 0.000 0.775 16 E CB 2.258 31.943 29.700 -0.024 0.000 1.277 16 E HN 0.396 nan 8.360 nan 0.000 0.455 17 I N 1.745 122.285 120.570 -0.050 0.000 2.598 17 I HA 0.156 4.326 4.170 0.000 0.000 0.284 17 I C 0.444 176.500 176.117 -0.101 0.000 1.140 17 I CA -0.048 61.208 61.300 -0.074 0.000 1.420 17 I CB 0.661 38.621 38.000 -0.066 0.000 1.387 17 I HN 0.625 nan 8.210 nan 0.000 0.553 18 A N 9.769 132.487 122.820 -0.170 0.000 2.340 18 A HA 0.545 4.865 4.320 0.000 0.000 0.268 18 A C -2.196 175.317 177.584 -0.118 0.000 1.100 18 A CA -1.343 50.579 52.037 -0.193 0.000 0.803 18 A CB -0.104 18.622 19.000 -0.457 0.000 1.043 18 A HN 0.463 nan 8.150 nan 0.000 0.488 19 P HA 0.252 nan 4.420 nan 0.000 0.272 19 P C -0.064 177.227 177.300 -0.014 0.000 1.240 19 P CA 0.022 63.104 63.100 -0.030 0.000 0.791 19 P CB 0.490 32.183 31.700 -0.010 0.000 0.978 20 A N 2.592 125.409 122.820 -0.006 0.000 2.567 20 A HA 0.059 4.380 4.320 0.000 0.000 0.240 20 A C 0.346 177.942 177.584 0.021 0.000 1.053 20 A CA 0.600 52.644 52.037 0.011 0.000 0.755 20 A CB -0.668 18.337 19.000 0.007 0.000 0.978 20 A HN 0.448 nan 8.150 nan 0.000 0.507 21 K N 1.605 122.025 120.400 0.032 0.000 2.316 21 K HA 0.719 5.039 4.320 0.000 0.000 0.251 21 K C -1.098 175.499 176.600 -0.005 0.000 0.934 21 K CA -0.234 56.064 56.287 0.019 0.000 0.802 21 K CB 2.073 34.594 32.500 0.036 0.000 1.171 21 K HN 0.793 nan 8.250 nan 0.000 0.426 22 M N 2.464 122.055 119.600 -0.016 0.000 2.255 22 M HA 0.318 4.799 4.480 0.000 0.000 0.275 22 M C 0.396 176.679 176.300 -0.028 0.000 1.050 22 M CA -0.588 54.696 55.300 -0.026 0.000 0.978 22 M CB 2.266 34.850 32.600 -0.026 0.000 1.761 22 M HN 0.414 nan 8.290 nan 0.000 0.479 23 R N 0.288 120.769 120.500 -0.033 0.000 2.240 23 R HA 0.177 4.517 4.340 0.000 0.000 0.203 23 R C 0.619 176.910 176.300 -0.014 0.000 1.011 23 R CA 0.371 56.456 56.100 -0.025 0.000 1.007 23 R CB 0.573 30.854 30.300 -0.031 0.000 0.911 23 R HN 0.634 nan 8.270 nan 0.000 0.468 24 S N -0.560 115.132 115.700 -0.014 0.000 2.579 24 S HA 0.339 4.809 4.470 0.000 0.000 0.272 24 S C -2.219 172.347 174.600 -0.057 0.000 1.141 24 S CA -1.501 56.693 58.200 -0.010 0.000 0.843 24 S CB 2.044 65.275 63.200 0.052 0.000 1.122 24 S HN -0.192 nan 8.310 nan 0.000 0.468 25 P HA 0.052 nan 4.420 nan 0.000 0.220 25 P C -0.439 176.716 177.300 -0.241 0.000 1.148 25 P CA 1.025 63.963 63.100 -0.269 0.000 0.803 25 P CB -0.151 31.259 31.700 -0.483 0.000 0.782 26 Y N -0.134 120.170 120.300 0.007 0.000 2.323 26 Y HA 0.350 4.900 4.550 0.000 0.000 0.331 26 Y C 0.996 176.900 175.900 0.008 0.000 1.092 26 Y CA -0.774 57.332 58.100 0.010 0.000 1.150 26 Y CB 0.909 39.375 38.460 0.010 0.000 1.200 26 Y HN -0.255 nan 8.280 nan 0.000 0.472 27 S N 2.037 117.856 115.700 0.198 0.000 2.489 27 S HA 0.541 5.011 4.470 0.000 0.000 0.291 27 S C -0.660 174.000 174.600 0.100 0.000 1.151 27 S CA -0.834 57.436 58.200 0.117 0.000 1.082 27 S CB 1.078 64.334 63.200 0.094 0.000 1.019 27 S HN 0.339 nan 8.310 nan 0.000 0.492 28 V N 3.784 123.736 119.914 0.063 0.000 2.407 28 V HA 0.385 4.505 4.120 0.000 0.000 0.278 28 V C 0.946 177.065 176.094 0.041 0.000 1.037 28 V CA -0.711 61.611 62.300 0.037 0.000 0.900 28 V CB 1.048 32.887 31.823 0.027 0.000 0.983 28 V HN 1.039 nan 8.190 nan 0.000 0.459 29 T N 0.652 115.226 114.554 0.034 0.000 2.824 29 T HA 0.162 4.512 4.350 0.000 0.000 0.277 29 T C 1.426 176.153 174.700 0.044 0.000 0.975 29 T CA 0.228 62.353 62.100 0.043 0.000 0.966 29 T CB 1.178 70.068 68.868 0.037 0.000 1.054 29 T HN 0.822 nan 8.240 nan 0.000 0.533 30 T N -1.823 112.762 114.554 0.051 0.000 2.962 30 T HA -0.016 4.334 4.350 0.000 0.000 0.270 30 T C 1.141 175.862 174.700 0.036 0.000 1.088 30 T CA 0.851 62.982 62.100 0.052 0.000 1.127 30 T CB -0.453 68.449 68.868 0.058 0.000 0.883 30 T HN 0.648 nan 8.240 nan 0.000 0.493 31 E N 1.128 121.345 120.200 0.028 0.000 2.476 31 E HA 0.378 4.728 4.350 0.000 0.000 0.191 31 E C 1.473 178.079 176.600 0.010 0.000 1.064 31 E CA 0.369 56.780 56.400 0.018 0.000 0.866 31 E CB -0.541 29.168 29.700 0.015 0.000 0.952 31 E HN 0.624 nan 8.360 nan 0.000 0.492 32 G N 1.321 110.128 108.800 0.011 0.000 2.198 32 G HA2 -0.312 3.649 3.960 0.000 0.000 0.260 32 G HA3 -0.312 3.649 3.960 0.000 0.000 0.260 32 G C 0.501 175.389 174.900 -0.019 0.000 1.025 32 G CA 0.796 45.895 45.100 -0.002 0.000 0.769 32 G HN 0.414 nan 8.290 nan 0.000 0.507 33 T N -2.979 111.565 114.554 -0.016 0.000 2.948 33 T HA 0.824 5.174 4.350 0.000 0.000 0.285 33 T C 0.266 174.940 174.700 -0.043 0.000 1.019 33 T CA -0.243 61.837 62.100 -0.034 0.000 1.013 33 T CB 2.537 71.396 68.868 -0.014 0.000 1.117 33 T HN 1.631 nan 8.240 nan 0.000 0.533 34 V N -0.913 118.952 119.914 -0.083 0.000 2.715 34 V HA 0.846 4.966 4.120 0.000 0.000 0.310 34 V C -0.664 175.454 176.094 0.040 0.000 1.054 34 V CA -1.258 60.994 62.300 -0.080 0.000 0.928 34 V CB 1.443 33.032 31.823 -0.391 0.000 1.007 34 V HN 1.039 nan 8.190 nan 0.000 0.437 35 R N 2.300 122.889 120.500 0.149 0.000 2.686 35 R HA 0.723 5.063 4.340 0.000 0.000 0.283 35 R C -1.652 174.784 176.300 0.226 0.000 0.978 35 R CA -0.824 55.377 56.100 0.169 0.000 0.897 35 R CB 2.718 33.083 30.300 0.109 0.000 1.192 35 R HN 0.678 nan 8.270 nan 0.000 0.457 36 V N 5.515 125.533 119.914 0.174 0.000 2.304 36 V HA 0.398 4.518 4.120 0.000 0.000 0.269 36 V C 0.105 176.236 176.094 0.062 0.000 1.036 36 V CA -0.290 62.059 62.300 0.082 0.000 0.840 36 V CB 0.157 31.989 31.823 0.015 0.000 1.036 36 V HN 0.579 nan 8.190 nan 0.000 0.466 37 I N 2.667 123.272 120.570 0.059 0.000 2.994 37 I HA 0.736 4.906 4.170 0.000 0.000 0.306 37 I C -2.912 173.234 176.117 0.048 0.000 1.195 37 I CA -2.820 58.517 61.300 0.062 0.000 1.001 37 I CB 2.395 40.444 38.000 0.082 0.000 1.244 37 I HN 0.248 nan 8.210 nan 0.000 0.437 38 P HA 0.252 nan 4.420 nan 0.000 0.269 38 P C -0.236 177.088 177.300 0.039 0.000 1.209 38 P CA -0.177 62.944 63.100 0.036 0.000 0.776 38 P CB 1.151 32.871 31.700 0.034 0.000 0.876 39 V N 1.236 121.166 119.914 0.027 0.000 6.981 39 V HA 0.370 4.490 4.120 0.000 0.000 0.267 39 V C 0.497 176.607 176.094 0.027 0.000 1.691 39 V CA -0.384 61.935 62.300 0.032 0.000 0.587 39 V CB -0.610 31.222 31.823 0.014 0.000 1.625 39 V HN 0.356 nan 8.190 nan 0.000 0.354 40 L N -0.406 120.832 121.223 0.026 0.000 2.433 40 L HA 1.061 5.401 4.340 0.000 0.000 0.265 40 L C 0.390 177.318 176.870 0.098 0.000 1.049 40 L CA 0.223 55.101 54.840 0.063 0.000 0.805 40 L CB 0.162 42.259 42.059 0.062 0.000 1.373 40 L HN 1.124 nan 8.230 nan 0.000 0.479 41 G N -2.067 106.843 108.800 0.183 0.000 2.728 41 G HA2 0.435 4.396 3.960 0.000 0.000 0.294 41 G HA3 0.435 4.396 3.960 0.000 0.000 0.294 41 G C 0.154 175.049 174.900 -0.009 0.000 1.342 41 G CA -0.337 44.839 45.100 0.126 0.000 0.866 41 G HN 2.615 nan 8.290 nan 0.000 0.534 42 G N -1.786 106.971 108.800 -0.071 0.000 2.782 42 G HA2 0.206 4.166 3.960 0.000 0.000 0.228 42 G HA3 0.206 4.166 3.960 0.000 0.000 0.228 42 G C -0.107 174.702 174.900 -0.152 0.000 1.372 42 G CA 0.101 45.143 45.100 -0.098 0.000 0.862 42 G HN 1.757 nan 8.290 nan 0.000 0.547 43 I N 1.119 121.547 120.570 -0.236 0.000 2.312 43 I HA 0.352 4.522 4.170 0.000 0.000 0.291 43 I C 0.657 176.417 176.117 -0.596 0.000 1.031 43 I CA -0.186 60.861 61.300 -0.422 0.000 1.293 43 I CB 1.415 39.081 38.000 -0.557 0.000 1.403 43 I HN 0.425 nan 8.210 nan 0.000 0.484 44 T N 6.246 120.557 114.554 -0.405 0.000 2.738 44 T HA 0.213 4.563 4.350 0.000 0.000 0.298 44 T C 0.703 175.223 174.700 -0.300 0.000 0.962 44 T CA -0.160 61.755 62.100 -0.309 0.000 0.972 44 T CB 0.309 69.059 68.868 -0.196 0.000 0.928 44 T HN 0.323 nan 8.240 nan 0.000 0.474 45 Y N 2.155 122.422 120.300 -0.054 0.000 2.395 45 Y HA 0.001 4.551 4.550 0.000 0.000 0.293 45 Y C 2.183 178.061 175.900 -0.037 0.000 1.123 45 Y CA 0.414 58.493 58.100 -0.035 0.000 1.227 45 Y CB 0.104 38.551 38.460 -0.021 0.000 1.012 45 Y HN 0.594 nan 8.280 nan 0.000 0.552 46 N N -1.096 117.630 118.700 0.043 0.000 2.197 46 N HA 0.115 4.855 4.740 0.000 0.000 0.228 46 N C -1.026 174.397 175.510 -0.144 0.000 1.212 46 N CA 0.197 53.258 53.050 0.019 0.000 0.883 46 N CB 0.118 38.656 38.487 0.085 0.000 1.107 46 N HN -0.014 nan 8.380 nan 0.000 0.519 47 V N 1.559 121.311 119.914 -0.269 0.000 2.483 47 V HA 0.455 4.575 4.120 0.000 0.000 0.297 47 V C -0.284 175.718 176.094 -0.154 0.000 1.027 47 V CA -0.781 61.271 62.300 -0.413 0.000 0.855 47 V CB 1.575 32.947 31.823 -0.751 0.000 0.995 47 V HN 0.367 nan 8.190 nan 0.000 0.424 48 K N 2.932 123.317 120.400 -0.026 0.000 2.466 48 K HA 0.782 5.102 4.320 0.000 0.000 0.260 48 K C -1.040 175.602 176.600 0.069 0.000 1.011 48 K CA -0.894 55.430 56.287 0.061 0.000 0.871 48 K CB 2.378 34.959 32.500 0.134 0.000 1.404 48 K HN 0.288 nan 8.250 nan 0.000 0.450 49 V N 1.186 121.148 119.914 0.079 0.000 2.673 49 V HA 0.285 4.405 4.120 0.000 0.000 0.303 49 V C 1.070 177.164 176.094 0.000 0.000 1.046 49 V CA 2.423 64.735 62.300 0.019 0.000 1.126 49 V CB -0.003 31.806 31.823 -0.023 0.000 0.934 49 V HN 1.130 nan 8.190 nan 0.000 0.487 50 G N 4.509 113.311 108.800 0.002 0.000 2.279 50 G HA2 -0.188 3.772 3.960 0.000 0.000 0.223 50 G HA3 -0.188 3.772 3.960 0.000 0.000 0.223 50 G C 0.037 174.972 174.900 0.058 0.000 1.015 50 G CA 0.158 45.261 45.100 0.006 0.000 0.621 50 G HN 0.739 nan 8.290 nan 0.000 0.506 51 D N 0.948 121.414 120.400 0.110 0.000 2.360 51 D HA 0.475 5.115 4.640 0.000 0.000 0.242 51 D C 0.830 177.252 176.300 0.202 0.000 1.184 51 D CA 0.575 54.695 54.000 0.200 0.000 0.930 51 D CB 1.252 42.262 40.800 0.349 0.000 1.161 51 D HN 0.244 nan 8.370 nan 0.000 0.447 52 S N -0.239 115.595 115.700 0.222 0.000 2.558 52 S HA 0.153 4.623 4.470 0.000 0.000 0.288 52 S C 1.047 175.811 174.600 0.273 0.000 1.318 52 S CA -0.119 58.196 58.200 0.192 0.000 1.056 52 S CB 0.678 63.942 63.200 0.107 0.000 0.853 52 S HN 0.437 nan 8.310 nan 0.000 0.505 53 A N 4.414 127.312 122.820 0.130 0.000 2.167 53 A HA 0.223 4.543 4.320 0.000 0.000 0.214 53 A C 0.135 177.633 177.584 -0.143 0.000 1.151 53 A CA 0.627 52.643 52.037 -0.034 0.000 0.735 53 A CB -0.236 18.605 19.000 -0.264 0.000 0.802 53 A HN 0.818 nan 8.150 nan 0.000 0.467 54 Y N -2.496 117.865 120.300 0.102 0.000 2.567 54 Y HA 0.507 5.057 4.550 0.000 0.000 0.333 54 Y C 1.439 177.270 175.900 -0.115 0.000 1.106 54 Y CA -0.087 58.030 58.100 0.027 0.000 1.157 54 Y CB 1.593 40.044 38.460 -0.014 0.000 1.277 54 Y HN 0.231 nan 8.280 nan 0.000 0.490 55 G N -0.393 108.455 108.800 0.079 0.000 2.179 55 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 55 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 55 G C -0.587 174.160 174.900 -0.254 0.000 0.977 55 G CA -0.395 44.624 45.100 -0.134 0.000 0.641 55 G HN 0.552 nan 8.290 nan 0.000 0.533 56 W N 0.459 121.792 121.300 0.056 0.000 2.315 56 W HA 0.667 5.327 4.660 0.000 0.000 0.316 56 W C 0.677 177.221 176.519 0.042 0.000 1.211 56 W CA -0.407 56.964 57.345 0.042 0.000 1.201 56 W CB 1.259 30.737 29.460 0.031 0.000 1.184 56 W HN 0.452 nan 8.180 nan 0.000 0.544 57 A N 3.447 126.434 122.820 0.280 0.000 2.981 57 A HA 0.591 4.911 4.320 0.000 0.000 0.280 57 A C 0.326 178.018 177.584 0.180 0.000 1.743 57 A CA 0.432 52.578 52.037 0.182 0.000 1.430 57 A CB -0.957 18.126 19.000 0.138 0.000 1.085 57 A HN 0.782 nan 8.150 nan 0.000 0.597 58 G N 0.133 109.035 108.800 0.171 0.000 2.547 58 G HA2 0.471 4.431 3.960 0.000 0.000 0.291 58 G HA3 0.471 4.431 3.960 0.000 0.000 0.291 58 G C -2.116 172.850 174.900 0.110 0.000 1.471 58 G CA -0.522 44.655 45.100 0.129 0.000 0.798 58 G HN 0.410 nan 8.290 nan 0.000 0.504 59 D N -1.619 118.835 120.400 0.090 0.000 2.649 59 D HA 0.538 5.178 4.640 0.000 0.000 0.249 59 D C 0.295 176.671 176.300 0.126 0.000 1.112 59 D CA -0.344 53.713 54.000 0.094 0.000 0.850 59 D CB 0.856 41.730 40.800 0.123 0.000 1.399 59 D HN 0.676 nan 8.370 nan 0.000 0.503 60 H N 0.613 119.657 119.070 -0.044 0.000 2.776 60 H HA -0.154 4.402 4.556 0.000 0.000 0.300 60 H C -0.293 174.940 175.328 -0.157 0.000 1.161 60 H CA 0.622 56.553 56.048 -0.196 0.000 1.147 60 H CB -1.316 28.302 29.762 -0.240 0.000 1.366 60 H HN 0.085 nan 8.280 nan 0.000 0.397 61 V N 0.699 120.624 119.914 0.017 0.000 2.655 61 V HA -0.002 4.118 4.120 0.000 0.000 0.300 61 V C 1.009 177.089 176.094 -0.023 0.000 1.044 61 V CA 0.424 62.708 62.300 -0.027 0.000 1.095 61 V CB 1.147 32.906 31.823 -0.107 0.000 0.952 61 V HN 0.339 nan 8.190 nan 0.000 0.485 62 E N 6.692 126.884 120.200 -0.013 0.000 2.113 62 E HA 0.323 4.673 4.350 0.000 0.000 0.273 62 E C -2.414 174.169 176.600 -0.029 0.000 0.924 62 E CA -1.847 54.568 56.400 0.025 0.000 0.764 62 E CB 1.482 31.240 29.700 0.096 0.000 1.104 62 E HN 0.522 nan 8.360 nan 0.000 0.406 63 P HA -0.014 nan 4.420 nan 0.000 0.269 63 P C 0.769 178.058 177.300 -0.018 0.000 1.215 63 P CA 0.448 63.519 63.100 -0.047 0.000 0.780 63 P CB 0.847 32.543 31.700 -0.007 0.000 0.898 64 G N 1.648 110.428 108.800 -0.033 0.000 2.583 64 G HA2 -0.239 3.721 3.960 0.000 0.000 0.292 64 G HA3 -0.239 3.721 3.960 0.000 0.000 0.292 64 G C -0.691 174.183 174.900 -0.044 0.000 1.203 64 G CA 0.159 45.248 45.100 -0.019 0.000 0.987 64 G HN 0.584 nan 8.290 nan 0.000 0.554 65 V N 1.215 121.139 119.914 0.017 0.000 2.370 65 V HA 0.579 4.700 4.120 0.000 0.000 0.283 65 V C 0.421 176.518 176.094 0.004 0.000 1.023 65 V CA 0.051 62.363 62.300 0.020 0.000 0.857 65 V CB 1.375 33.304 31.823 0.177 0.000 0.985 65 V HN 0.816 nan 8.190 nan 0.000 0.443 66 S N 3.996 119.664 115.700 -0.053 0.000 2.537 66 S HA 0.591 5.061 4.470 0.000 0.000 0.275 66 S C -0.232 174.261 174.600 -0.178 0.000 1.272 66 S CA -0.470 57.669 58.200 -0.102 0.000 1.050 66 S CB 1.499 64.597 63.200 -0.170 0.000 0.961 66 S HN 0.478 nan 8.310 nan 0.000 0.496 67 V N 5.215 125.043 119.914 -0.144 0.000 2.487 67 V HA 0.508 4.628 4.120 0.000 0.000 0.298 67 V C 0.007 176.027 176.094 -0.124 0.000 1.028 67 V CA -0.684 61.552 62.300 -0.107 0.000 0.860 67 V CB 1.262 33.080 31.823 -0.008 0.000 0.991 67 V HN 0.965 nan 8.190 nan 0.000 0.427 68 M N 3.639 123.161 119.600 -0.130 0.000 2.777 68 M HA 0.978 5.458 4.480 0.000 0.000 0.307 68 M C 0.003 176.306 176.300 0.004 0.000 1.228 68 M CA -0.630 54.653 55.300 -0.030 0.000 0.871 68 M CB 1.920 34.498 32.600 -0.037 0.000 1.721 68 M HN 0.544 nan 8.290 nan 0.000 0.487 69 A N 1.135 123.974 122.820 0.033 0.000 2.425 69 A HA 0.307 4.627 4.320 0.000 0.000 0.242 69 A C 0.818 178.409 177.584 0.012 0.000 1.077 69 A CA -0.412 51.639 52.037 0.022 0.000 0.781 69 A CB 0.185 19.201 19.000 0.027 0.000 1.020 69 A HN 1.016 nan 8.150 nan 0.000 0.494 70 R N 0.175 120.680 120.500 0.008 0.000 2.148 70 R HA -0.059 4.281 4.340 0.000 0.000 0.227 70 R C 0.549 176.852 176.300 0.005 0.000 1.103 70 R CA 1.687 57.789 56.100 0.003 0.000 0.983 70 R CB -0.198 30.103 30.300 0.003 0.000 0.874 70 R HN 0.857 nan 8.270 nan 0.000 0.451 71 R N -1.695 118.810 120.500 0.008 0.000 2.741 71 R HA 0.196 4.537 4.340 0.000 0.000 0.276 71 R C -0.261 176.045 176.300 0.009 0.000 1.028 71 R CA -0.858 55.247 56.100 0.007 0.000 0.865 71 R CB 0.721 31.024 30.300 0.005 0.000 1.268 71 R HN -0.276 nan 8.270 nan 0.000 0.475 72 K N 0.690 121.095 120.400 0.007 0.000 2.063 72 K HA -0.186 4.134 4.320 0.000 0.000 0.208 72 K C 0.836 177.440 176.600 0.007 0.000 1.048 72 K CA 2.438 58.729 56.287 0.007 0.000 0.928 72 K CB -0.025 32.477 32.500 0.003 0.000 0.713 72 K HN 0.608 nan 8.250 nan 0.000 0.442 73 E N 0.702 120.906 120.200 0.007 0.000 2.265 73 E HA -0.159 4.191 4.350 0.000 0.000 0.196 73 E C 1.064 177.670 176.600 0.010 0.000 0.996 73 E CA 1.284 57.688 56.400 0.007 0.000 0.832 73 E CB 0.071 29.774 29.700 0.006 0.000 0.756 73 E HN 0.452 nan 8.360 nan 0.000 0.491 74 E N 0.288 120.495 120.200 0.012 0.000 2.476 74 E HA -0.023 4.328 4.350 0.000 0.000 0.191 74 E C 1.132 177.743 176.600 0.019 0.000 1.064 74 E CA -0.006 56.403 56.400 0.015 0.000 0.866 74 E CB 0.177 29.886 29.700 0.014 0.000 0.952 74 E HN 0.360 nan 8.360 nan 0.000 0.492 75 E N 0.727 120.939 120.200 0.019 0.000 2.046 75 E HA -0.116 4.234 4.350 0.000 0.000 0.190 75 E C 1.948 178.562 176.600 0.023 0.000 0.982 75 E CA 0.673 57.086 56.400 0.023 0.000 0.800 75 E CB 0.088 29.798 29.700 0.017 0.000 0.756 75 E HN 0.257 nan 8.360 nan 0.000 0.449 76 I N 1.711 122.292 120.570 0.018 0.000 2.163 76 I HA -0.199 3.971 4.170 0.000 0.000 0.243 76 I C -0.663 175.467 176.117 0.023 0.000 1.085 76 I CA 1.047 62.358 61.300 0.018 0.000 1.347 76 I CB -1.212 36.796 38.000 0.014 0.000 1.044 76 I HN 0.131 nan 8.210 nan 0.000 0.408 77 P HA -0.168 nan 4.420 nan 0.000 0.217 77 P C 1.921 179.240 177.300 0.032 0.000 1.151 77 P CA 1.178 64.294 63.100 0.026 0.000 0.828 77 P CB -0.080 31.635 31.700 0.024 0.000 0.788 78 L N -0.816 120.427 121.223 0.033 0.000 2.013 78 L HA -0.145 4.195 4.340 0.000 0.000 0.212 78 L C 2.321 179.219 176.870 0.047 0.000 1.073 78 L CA 2.251 57.115 54.840 0.041 0.000 0.753 78 L CB -1.244 40.841 42.059 0.043 0.000 0.890 78 L HN -0.150 nan 8.230 nan 0.000 0.432 79 M N -1.751 117.876 119.600 0.044 0.000 2.388 79 M HA -0.020 4.460 4.480 0.000 0.000 0.265 79 M C 2.046 178.371 176.300 0.041 0.000 1.088 79 M CA 1.307 56.636 55.300 0.048 0.000 1.134 79 M CB -1.236 31.389 32.600 0.042 0.000 1.384 79 M HN 0.274 nan 8.290 nan 0.000 0.447 80 T N 0.724 115.298 114.554 0.033 0.000 2.894 80 T HA 0.116 4.466 4.350 0.000 0.000 0.258 80 T C 1.980 176.695 174.700 0.026 0.000 1.043 80 T CA 0.799 62.915 62.100 0.026 0.000 1.141 80 T CB 0.033 68.915 68.868 0.022 0.000 0.873 80 T HN 0.266 nan 8.240 nan 0.000 0.449 81 L N 0.818 122.061 121.223 0.034 0.000 2.307 81 L HA 0.175 4.515 4.340 0.000 0.000 0.211 81 L C 0.876 177.776 176.870 0.049 0.000 1.099 81 L CA 0.104 54.968 54.840 0.040 0.000 0.816 81 L CB -0.219 41.869 42.059 0.048 0.000 0.952 81 L HN 0.050 nan 8.230 nan 0.000 0.455 82 S N -0.064 115.667 115.700 0.052 0.000 2.516 82 S HA 0.125 4.595 4.470 0.000 0.000 0.282 82 S C -0.134 174.497 174.600 0.051 0.000 1.286 82 S CA -0.346 57.890 58.200 0.060 0.000 1.066 82 S CB 0.336 63.572 63.200 0.061 0.000 0.884 82 S HN 0.204 nan 8.310 nan 0.000 0.491 83 C N 3.798 123.131 119.300 0.056 0.000 2.561 83 C HA 0.500 4.960 4.460 0.000 0.000 0.319 83 C C 0.564 175.587 174.990 0.054 0.000 1.198 83 C CA -1.060 57.977 59.018 0.032 0.000 1.665 83 C CB 0.450 28.183 27.740 -0.011 0.000 2.258 83 C HN 0.784 nan 8.230 nan 0.000 0.493 84 I N 2.861 123.457 120.570 0.043 0.000 2.668 84 I HA 0.338 4.508 4.170 0.000 0.000 0.285 84 I C 1.376 177.532 176.117 0.065 0.000 1.168 84 I CA 1.870 63.204 61.300 0.057 0.000 1.424 84 I CB 0.043 38.069 38.000 0.044 0.000 1.377 84 I HN 1.106 nan 8.210 nan 0.000 0.560 85 G N 4.357 113.221 108.800 0.107 0.000 2.232 85 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 85 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 85 G C 0.242 175.311 174.900 0.283 0.000 0.996 85 G CA -0.364 44.822 45.100 0.143 0.000 0.626 85 G HN 0.652 nan 8.290 nan 0.000 0.509 86 N N 1.297 120.132 118.700 0.225 0.000 2.395 86 N HA 0.331 5.072 4.740 0.000 0.000 0.246 86 N C 0.196 175.842 175.510 0.225 0.000 1.246 86 N CA 0.288 53.483 53.050 0.241 0.000 0.879 86 N CB 0.525 39.117 38.487 0.177 0.000 1.098 86 N HN 0.533 nan 8.380 nan 0.000 0.444 87 E N 1.195 121.491 120.200 0.159 0.000 2.373 87 E HA 0.196 4.546 4.350 0.000 0.000 0.267 87 E C -1.227 175.337 176.600 -0.060 0.000 1.032 87 E CA -0.404 55.979 56.400 -0.029 0.000 0.889 87 E CB 0.715 30.407 29.700 -0.013 0.000 0.984 87 E HN 0.144 nan 8.360 nan 0.000 0.425 88 V N 5.530 125.348 119.914 -0.161 0.000 2.638 88 V HA 0.419 4.539 4.120 0.000 0.000 0.306 88 V C -0.566 175.514 176.094 -0.022 0.000 1.052 88 V CA -0.712 61.539 62.300 -0.082 0.000 0.885 88 V CB 1.619 33.361 31.823 -0.135 0.000 0.999 88 V HN 0.551 nan 8.190 nan 0.000 0.424 89 I N 3.885 124.479 120.570 0.041 0.000 2.498 89 I HA 0.474 4.644 4.170 0.000 0.000 0.290 89 I C -0.258 175.906 176.117 0.078 0.000 1.032 89 I CA -0.855 60.482 61.300 0.062 0.000 1.073 89 I CB 2.152 40.159 38.000 0.012 0.000 1.251 89 I HN 0.278 nan 8.210 nan 0.000 0.426 90 V N 6.540 126.493 119.914 0.064 0.000 2.508 90 V HA 0.158 4.278 4.120 0.000 0.000 0.281 90 V C 0.864 176.945 176.094 -0.022 0.000 1.041 90 V CA 0.015 62.308 62.300 -0.012 0.000 1.016 90 V CB 1.027 32.769 31.823 -0.135 0.000 0.984 90 V HN 0.712 nan 8.190 nan 0.000 0.478 91 M N 3.420 123.009 119.600 -0.019 0.000 2.313 91 M HA 0.227 4.707 4.480 0.000 0.000 0.273 91 M C 0.463 176.749 176.300 -0.025 0.000 1.049 91 M CA 0.265 55.554 55.300 -0.018 0.000 1.004 91 M CB 0.325 32.920 32.600 -0.008 0.000 1.461 91 M HN 0.842 nan 8.290 nan 0.000 0.514 92 S N -1.530 114.150 115.700 -0.035 0.000 2.656 92 S HA 0.875 5.345 4.470 0.000 0.000 0.273 92 S C 0.133 174.703 174.600 -0.049 0.000 1.168 92 S CA -0.044 58.135 58.200 -0.036 0.000 0.817 92 S CB 1.886 65.069 63.200 -0.029 0.000 1.146 92 S HN 0.563 nan 8.310 nan 0.000 0.475 93 G N 0.999 109.773 108.800 -0.043 0.000 2.725 93 G HA2 -0.129 3.831 3.960 0.000 0.000 0.220 93 G HA3 -0.129 3.831 3.960 0.000 0.000 0.220 93 G C -0.274 174.595 174.900 -0.052 0.000 1.357 93 G CA 0.256 45.327 45.100 -0.048 0.000 0.866 93 G HN 0.780 nan 8.290 nan 0.000 0.548 94 D N 0.249 120.617 120.400 -0.054 0.000 2.348 94 D HA 0.188 4.828 4.640 0.000 0.000 0.216 94 D C 2.186 178.446 176.300 -0.066 0.000 0.970 94 D CA 1.500 55.470 54.000 -0.051 0.000 0.889 94 D CB -0.152 40.621 40.800 -0.045 0.000 0.912 94 D HN 0.942 nan 8.370 nan 0.000 0.524 95 A N 0.341 123.105 122.820 -0.094 0.000 2.465 95 A HA 0.057 4.377 4.320 0.000 0.000 0.255 95 A C 0.943 178.460 177.584 -0.112 0.000 1.274 95 A CA -0.394 51.569 52.037 -0.124 0.000 0.920 95 A CB -0.167 18.709 19.000 -0.206 0.000 1.033 95 A HN -0.021 nan 8.150 nan 0.000 0.516 96 K N 0.267 120.619 120.400 -0.080 0.000 2.530 96 K HA 0.210 4.530 4.320 0.000 0.000 0.280 96 K C 1.269 177.841 176.600 -0.046 0.000 1.004 96 K CA 1.343 57.595 56.287 -0.059 0.000 1.071 96 K CB -0.171 32.304 32.500 -0.043 0.000 0.876 96 K HN 0.821 nan 8.250 nan 0.000 0.487 97 G N 2.151 110.930 108.800 -0.035 0.000 2.258 97 G HA2 -0.261 3.699 3.960 0.000 0.000 0.233 97 G HA3 -0.261 3.699 3.960 0.000 0.000 0.233 97 G C -0.031 174.861 174.900 -0.013 0.000 1.006 97 G CA 0.159 45.246 45.100 -0.021 0.000 0.620 97 G HN 0.665 nan 8.290 nan 0.000 0.511 98 S N 1.174 116.857 115.700 -0.028 0.000 2.568 98 S HA 0.562 5.032 4.470 0.000 0.000 0.282 98 S C 0.590 175.243 174.600 0.088 0.000 1.338 98 S CA 0.110 58.310 58.200 -0.000 0.000 1.045 98 S CB 0.882 64.033 63.200 -0.081 0.000 0.873 98 S HN 0.582 nan 8.310 nan 0.000 0.516 99 R N 0.498 121.061 120.500 0.105 0.000 2.740 99 R HA 0.728 5.068 4.340 0.000 0.000 0.282 99 R C 0.307 176.578 176.300 -0.048 0.000 0.969 99 R CA -0.710 55.404 56.100 0.022 0.000 0.918 99 R CB 2.048 32.279 30.300 -0.116 0.000 1.175 99 R HN 0.731 nan 8.270 nan 0.000 0.464 100 G N 1.046 109.617 108.800 -0.381 0.000 2.911 100 G HA2 0.690 4.650 3.960 0.000 0.000 0.299 100 G HA3 0.690 4.650 3.960 0.000 0.000 0.299 100 G C -1.608 172.757 174.900 -0.892 0.000 1.283 100 G CA -0.531 44.131 45.100 -0.730 0.000 0.805 100 G HN 0.327 nan 8.290 nan 0.000 0.548 101 F N -0.660 119.160 119.950 -0.217 0.000 2.591 101 F HA 0.482 5.009 4.527 0.000 0.000 0.309 101 F C 0.119 175.865 175.800 -0.091 0.000 1.098 101 F CA -0.910 57.041 58.000 -0.083 0.000 0.937 101 F CB 2.608 41.602 39.000 -0.010 0.000 1.250 101 F HN 0.233 nan 8.300 nan 0.000 0.447 102 V N 1.770 121.779 119.914 0.157 0.000 2.521 102 V HA 0.082 4.202 4.120 0.000 0.000 0.286 102 V C 0.906 177.065 176.094 0.109 0.000 1.034 102 V CA 0.659 63.015 62.300 0.093 0.000 1.045 102 V CB 1.014 32.891 31.823 0.090 0.000 0.974 102 V HN 1.028 nan 8.190 nan 0.000 0.480 103 T N 0.964 115.568 114.554 0.083 0.000 3.015 103 T HA 0.477 4.827 4.350 0.000 0.000 0.250 103 T C 0.688 175.423 174.700 0.059 0.000 1.057 103 T CA 0.493 62.633 62.100 0.066 0.000 1.066 103 T CB 0.533 69.439 68.868 0.063 0.000 0.959 103 T HN 1.094 nan 8.240 nan 0.000 0.488 104 G N 0.701 109.544 108.800 0.071 0.000 2.340 104 G HA2 0.529 4.489 3.960 0.000 0.000 0.299 104 G HA3 0.529 4.489 3.960 0.000 0.000 0.299 104 G C -2.301 172.662 174.900 0.105 0.000 1.291 104 G CA -0.838 44.309 45.100 0.079 0.000 0.841 104 G HN 0.569 nan 8.290 nan 0.000 0.500 105 K N -0.833 119.645 120.400 0.131 0.000 2.551 105 K HA 0.623 4.943 4.320 0.000 0.000 0.269 105 K C -1.927 174.821 176.600 0.246 0.000 0.949 105 K CA -1.034 55.353 56.287 0.168 0.000 0.849 105 K CB 2.420 34.996 32.500 0.126 0.000 1.411 105 K HN 0.735 nan 8.250 nan 0.000 0.432 106 H N 0.686 119.831 119.070 0.125 0.000 2.906 106 H HA 0.337 4.893 4.556 0.000 0.000 0.324 106 H C -0.609 174.752 175.328 0.056 0.000 0.973 106 H CA -0.791 55.333 56.048 0.126 0.000 1.321 106 H CB 1.606 31.435 29.762 0.111 0.000 1.535 106 H HN 0.913 nan 8.280 nan 0.000 0.518 107 G N 1.867 110.753 108.800 0.143 0.000 2.572 107 G HA2 0.431 4.391 3.960 0.000 0.000 0.261 107 G HA3 0.431 4.391 3.960 0.000 0.000 0.261 107 G C 0.715 175.479 174.900 -0.227 0.000 1.197 107 G CA 0.374 45.455 45.100 -0.031 0.000 0.870 107 G HN 1.030 nan 8.290 nan 0.000 0.548 108 G N -0.849 107.848 108.800 -0.171 0.000 5.064 108 G HA2 -0.234 3.726 3.960 0.000 0.000 0.277 108 G HA3 -0.234 3.726 3.960 0.000 0.000 0.277 108 G C 1.595 176.344 174.900 -0.253 0.000 1.580 108 G CA 1.363 46.344 45.100 -0.198 0.000 1.109 108 G HN 1.947 nan 8.290 nan 0.000 0.695 109 V N -1.064 118.592 119.914 -0.431 0.000 2.970 109 V HA 0.197 4.317 4.120 0.000 0.000 0.260 109 V C 1.020 176.913 176.094 -0.334 0.000 1.100 109 V CA 1.703 63.742 62.300 -0.436 0.000 1.122 109 V CB -0.978 30.401 31.823 -0.740 0.000 0.721 109 V HN 1.288 nan 8.190 nan 0.000 0.483 110 N N 1.115 119.645 118.700 -0.283 0.000 2.663 110 N HA -0.182 4.558 4.740 0.000 0.000 0.263 110 N C -0.329 175.255 175.510 0.123 0.000 1.109 110 N CA 1.101 54.113 53.050 -0.063 0.000 0.701 110 N CB -2.050 36.429 38.487 -0.012 0.000 0.879 110 N HN 0.906 nan 8.380 nan 0.000 0.550 111 H N -1.312 117.755 119.070 -0.004 0.000 2.492 111 H HA 0.585 5.141 4.556 0.000 0.000 0.345 111 H C -0.000 175.370 175.328 0.071 0.000 1.136 111 H CA -1.111 54.958 56.048 0.035 0.000 1.202 111 H CB 1.686 31.478 29.762 0.050 0.000 1.524 111 H HN -0.068 nan 8.280 nan 0.000 0.506 112 V N 4.647 124.665 119.914 0.174 0.000 2.472 112 V HA 0.220 4.340 4.120 0.000 0.000 0.290 112 V C -0.094 176.061 176.094 0.102 0.000 1.037 112 V CA -0.613 61.761 62.300 0.123 0.000 0.908 112 V CB 1.421 33.294 31.823 0.083 0.000 0.985 112 V HN 0.466 nan 8.190 nan 0.000 0.454 113 L N 5.208 126.491 121.223 0.100 0.000 2.329 113 L HA 0.788 5.128 4.340 0.000 0.000 0.279 113 L C -0.858 176.039 176.870 0.046 0.000 1.014 113 L CA -0.776 54.111 54.840 0.079 0.000 0.814 113 L CB 1.892 44.011 42.059 0.100 0.000 1.257 113 L HN 0.325 nan 8.230 nan 0.000 0.424 114 V N 0.653 120.576 119.914 0.014 0.000 2.760 114 V HA 0.276 4.396 4.120 0.000 0.000 0.309 114 V C -1.043 174.988 176.094 -0.105 0.000 1.077 114 V CA -0.704 61.547 62.300 -0.083 0.000 0.910 114 V CB 2.020 33.725 31.823 -0.196 0.000 1.008 114 V HN 0.738 nan 8.190 nan 0.000 0.424 115 H N 3.827 122.773 119.070 -0.207 0.000 2.488 115 H HA 0.720 5.276 4.556 0.000 0.000 0.322 115 H C -1.478 173.651 175.328 -0.331 0.000 1.078 115 H CA -0.293 55.678 56.048 -0.128 0.000 1.260 115 H CB 0.842 30.612 29.762 0.012 0.000 1.425 115 H HN 0.442 nan 8.280 nan 0.000 0.471 116 F N 2.043 121.701 119.950 -0.486 0.000 2.556 116 F HA 0.271 4.798 4.527 0.000 0.000 0.327 116 F C 0.362 175.819 175.800 -0.571 0.000 1.059 116 F CA -1.163 56.618 58.000 -0.366 0.000 0.953 116 F CB 1.205 40.086 39.000 -0.198 0.000 1.227 116 F HN 0.476 nan 8.300 nan 0.000 0.478 117 E N 1.373 121.564 120.200 -0.015 0.000 2.437 117 E HA -0.071 4.280 4.350 0.000 0.000 0.263 117 E C 1.169 177.780 176.600 0.017 0.000 1.030 117 E CA 0.227 56.648 56.400 0.035 0.000 0.934 117 E CB 0.444 30.211 29.700 0.111 0.000 0.943 117 E HN 0.816 nan 8.360 nan 0.000 0.444 118 E N 1.958 122.181 120.200 0.039 0.000 2.204 118 E HA -0.230 4.120 4.350 0.000 0.000 0.195 118 E C 0.627 177.251 176.600 0.042 0.000 0.990 118 E CA 1.242 57.669 56.400 0.045 0.000 0.821 118 E CB -0.015 29.727 29.700 0.070 0.000 0.750 118 E HN 0.355 nan 8.360 nan 0.000 0.477 119 E N 1.124 121.346 120.200 0.035 0.000 2.204 119 E HA -0.126 4.224 4.350 0.000 0.000 0.195 119 E C 2.123 178.722 176.600 -0.001 0.000 0.990 119 E CA 1.169 57.581 56.400 0.020 0.000 0.821 119 E CB -0.196 29.516 29.700 0.019 0.000 0.750 119 E HN 0.156 nan 8.360 nan 0.000 0.477 120 V N 0.820 120.724 119.914 -0.017 0.000 2.548 120 V HA -0.176 3.944 4.120 0.000 0.000 0.249 120 V C 2.081 178.117 176.094 -0.097 0.000 1.055 120 V CA 1.150 63.398 62.300 -0.086 0.000 1.065 120 V CB -0.422 31.318 31.823 -0.139 0.000 0.681 120 V HN 0.274 nan 8.190 nan 0.000 0.462 121 L N 0.617 121.824 121.223 -0.026 0.000 2.046 121 L HA -0.094 4.246 4.340 0.000 0.000 0.208 121 L C 2.570 179.510 176.870 0.116 0.000 1.077 121 L CA 1.802 56.654 54.840 0.022 0.000 0.747 121 L CB -1.092 41.028 42.059 0.101 0.000 0.896 121 L HN 0.480 nan 8.230 nan 0.000 0.432 122 G N -0.246 108.614 108.800 0.100 0.000 2.559 122 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 122 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 122 G C 1.587 176.503 174.900 0.027 0.000 1.126 122 G CA 0.322 45.467 45.100 0.075 0.000 0.778 122 G HN 0.351 nan 8.290 nan 0.000 0.543 123 K N -0.704 119.690 120.400 -0.010 0.000 2.361 123 K HA 0.314 4.635 4.320 0.000 0.000 0.194 123 K C 0.622 177.188 176.600 -0.058 0.000 1.032 123 K CA -0.301 55.962 56.287 -0.040 0.000 1.048 123 K CB 0.352 32.814 32.500 -0.063 0.000 0.842 123 K HN 0.208 nan 8.250 nan 0.000 0.526 124 L N 1.115 122.298 121.223 -0.067 0.000 2.453 124 L HA 0.282 4.622 4.340 0.000 0.000 0.261 124 L C -0.252 176.594 176.870 -0.040 0.000 1.179 124 L CA -0.550 54.230 54.840 -0.099 0.000 0.813 124 L CB 0.664 42.624 42.059 -0.164 0.000 1.110 124 L HN 0.065 nan 8.230 nan 0.000 0.466 125 M N 1.326 120.894 119.600 -0.053 0.000 2.433 125 M HA 0.394 4.874 4.480 0.000 0.000 0.290 125 M C -1.058 175.217 176.300 -0.041 0.000 1.173 125 M CA -0.522 54.761 55.300 -0.029 0.000 0.905 125 M CB 1.880 34.465 32.600 -0.025 0.000 1.692 125 M HN 0.109 nan 8.290 nan 0.000 0.462 126 V N 4.793 124.688 119.914 -0.031 0.000 2.694 126 V HA 0.388 4.508 4.120 0.000 0.000 0.306 126 V C 1.346 177.420 176.094 -0.035 0.000 1.054 126 V CA 1.852 64.128 62.300 -0.039 0.000 1.161 126 V CB 0.255 32.060 31.823 -0.029 0.000 0.916 126 V HN 1.202 nan 8.190 nan 0.000 0.490 127 G N 3.516 112.293 108.800 -0.039 0.000 2.241 127 G HA2 -0.200 3.761 3.960 0.000 0.000 0.244 127 G HA3 -0.200 3.761 3.960 0.000 0.000 0.244 127 G C -0.027 174.853 174.900 -0.033 0.000 0.998 127 G CA 0.067 45.148 45.100 -0.032 0.000 0.621 127 G HN 0.693 nan 8.290 nan 0.000 0.519 128 D N 1.684 122.059 120.400 -0.041 0.000 2.443 128 D HA 0.370 5.010 4.640 0.000 0.000 0.239 128 D C 0.855 177.135 176.300 -0.034 0.000 1.136 128 D CA 0.405 54.379 54.000 -0.044 0.000 0.879 128 D CB 0.605 41.365 40.800 -0.066 0.000 1.195 128 D HN 0.401 nan 8.370 nan 0.000 0.443 129 K N 1.978 122.361 120.400 -0.027 0.000 2.322 129 K HA 0.283 4.603 4.320 0.000 0.000 0.283 129 K C -0.181 176.416 176.600 -0.004 0.000 1.042 129 K CA -0.291 55.987 56.287 -0.015 0.000 0.958 129 K CB 1.035 33.527 32.500 -0.013 0.000 0.984 129 K HN 0.280 nan 8.250 nan 0.000 0.473 130 I N 4.032 124.608 120.570 0.010 0.000 2.498 130 I HA 0.245 4.415 4.170 0.000 0.000 0.290 130 I C -0.832 175.303 176.117 0.031 0.000 1.032 130 I CA -0.957 60.365 61.300 0.036 0.000 1.073 130 I CB 1.461 39.494 38.000 0.055 0.000 1.251 130 I HN 0.456 nan 8.210 nan 0.000 0.426 131 L N 8.007 129.250 121.223 0.034 0.000 2.305 131 L HA 0.614 4.954 4.340 0.000 0.000 0.284 131 L C -0.883 176.004 176.870 0.028 0.000 1.013 131 L CA -0.018 54.837 54.840 0.025 0.000 0.819 131 L CB 1.082 43.150 42.059 0.015 0.000 1.227 131 L HN 0.388 nan 8.230 nan 0.000 0.417 132 I N 4.844 125.432 120.570 0.030 0.000 2.336 132 I HA 0.318 4.488 4.170 0.000 0.000 0.292 132 I C 0.062 176.204 176.117 0.042 0.000 0.991 132 I CA -0.520 60.802 61.300 0.036 0.000 1.227 132 I CB 1.155 39.182 38.000 0.045 0.000 1.366 132 I HN 0.517 nan 8.210 nan 0.000 0.466 133 K N 6.038 126.465 120.400 0.046 0.000 2.150 133 K HA 0.435 4.755 4.320 0.000 0.000 0.261 133 K C -0.045 176.626 176.600 0.118 0.000 1.127 133 K CA -0.299 56.020 56.287 0.054 0.000 0.989 133 K CB 0.625 33.139 32.500 0.022 0.000 1.475 133 K HN 0.700 nan 8.250 nan 0.000 0.391 134 A N 2.603 125.493 122.820 0.118 0.000 2.450 134 A HA 0.286 4.606 4.320 0.000 0.000 0.255 134 A C -1.142 176.602 177.584 0.267 0.000 1.096 134 A CA 0.002 52.132 52.037 0.154 0.000 0.778 134 A CB -0.017 19.045 19.000 0.103 0.000 1.031 134 A HN 0.763 nan 8.150 nan 0.000 0.494 135 W N 1.736 123.044 121.300 0.013 0.000 3.775 135 W HA 0.500 5.160 4.660 0.000 0.000 0.315 135 W C 0.244 176.762 176.519 -0.002 0.000 1.169 135 W CA -0.023 57.326 57.345 0.006 0.000 1.266 135 W CB 0.850 30.317 29.460 0.012 0.000 1.269 135 W HN 1.521 nan 8.180 nan 0.000 0.471 136 G N 3.037 111.687 108.800 -0.251 0.000 3.033 136 G HA2 -0.112 3.848 3.960 0.000 0.000 0.208 136 G HA3 -0.112 3.848 3.960 0.000 0.000 0.208 136 G C -0.090 174.679 174.900 -0.219 0.000 1.006 136 G CA -0.656 44.207 45.100 -0.396 0.000 0.808 136 G HN 0.288 nan 8.290 nan 0.000 0.499 137 Q N 0.534 120.273 119.800 -0.102 0.000 2.332 137 Q HA 0.472 4.812 4.340 0.000 0.000 0.263 137 Q C 1.279 177.240 176.000 -0.064 0.000 0.979 137 Q CA 1.149 56.907 55.803 -0.075 0.000 0.885 137 Q CB 1.076 29.797 28.738 -0.029 0.000 1.218 137 Q HN 1.428 nan 8.270 nan 0.000 0.405 138 G N 1.320 110.076 108.800 -0.073 0.000 2.176 138 G HA2 -0.271 3.689 3.960 0.000 0.000 0.232 138 G HA3 -0.271 3.689 3.960 0.000 0.000 0.232 138 G C -0.096 174.749 174.900 -0.091 0.000 0.986 138 G CA 0.048 45.114 45.100 -0.058 0.000 0.643 138 G HN 0.481 nan 8.290 nan 0.000 0.522 139 L N 1.241 122.371 121.223 -0.155 0.000 2.525 139 L HA 0.540 4.880 4.340 0.000 0.000 0.278 139 L C 0.392 177.163 176.870 -0.165 0.000 1.218 139 L CA 0.719 55.439 54.840 -0.200 0.000 0.878 139 L CB 0.317 42.180 42.059 -0.327 0.000 1.127 139 L HN 0.265 nan 8.230 nan 0.000 0.492 140 K N 5.548 125.874 120.400 -0.124 0.000 2.371 140 K HA 0.494 4.814 4.320 0.000 0.000 0.251 140 K C -1.304 175.263 176.600 -0.056 0.000 0.934 140 K CA -0.733 55.505 56.287 -0.083 0.000 0.798 140 K CB 1.712 34.188 32.500 -0.041 0.000 1.204 140 K HN 0.501 nan 8.250 nan 0.000 0.427 141 L N 5.003 126.215 121.223 -0.018 0.000 2.295 141 L HA 0.198 4.538 4.340 0.000 0.000 0.288 141 L C 1.067 177.973 176.870 0.060 0.000 1.079 141 L CA -0.228 54.654 54.840 0.070 0.000 0.830 141 L CB 0.210 42.367 42.059 0.163 0.000 1.200 141 L HN 0.600 nan 8.230 nan 0.000 0.438 142 L N 1.975 123.219 121.223 0.035 0.000 2.217 142 L HA -0.084 4.256 4.340 0.000 0.000 0.211 142 L C 1.317 178.154 176.870 -0.055 0.000 1.107 142 L CA 0.798 55.636 54.840 -0.003 0.000 0.783 142 L CB -0.098 41.963 42.059 0.004 0.000 0.919 142 L HN 0.671 nan 8.230 nan 0.000 0.442 143 D N -1.474 118.849 120.400 -0.128 0.000 2.340 143 D HA 0.009 4.649 4.640 0.000 0.000 0.220 143 D C 0.413 176.364 176.300 -0.581 0.000 1.039 143 D CA 0.670 54.458 54.000 -0.354 0.000 0.866 143 D CB 0.216 40.737 40.800 -0.465 0.000 0.913 143 D HN 0.394 nan 8.370 nan 0.000 0.523 144 H N 0.049 119.127 119.070 0.014 0.000 2.439 144 H HA 0.152 4.708 4.556 0.000 0.000 0.228 144 H C -1.770 173.558 175.328 -0.000 0.000 1.423 144 H CA -1.115 54.939 56.048 0.009 0.000 1.386 144 H CB 1.373 31.145 29.762 0.017 0.000 1.641 144 H HN 0.006 nan 8.280 nan 0.000 0.508 145 P HA -0.080 nan 4.420 nan 0.000 0.226 145 P C 0.598 177.921 177.300 0.037 0.000 1.153 145 P CA 0.853 63.974 63.100 0.036 0.000 0.777 145 P CB 0.550 32.259 31.700 0.014 0.000 0.794 146 D N -0.536 119.893 120.400 0.049 0.000 2.339 146 D HA 0.074 4.714 4.640 0.000 0.000 0.217 146 D C 0.238 176.548 176.300 0.018 0.000 1.050 146 D CA 0.219 54.237 54.000 0.031 0.000 0.856 146 D CB 0.665 41.483 40.800 0.029 0.000 0.922 146 D HN 0.067 nan 8.370 nan 0.000 0.518 147 V N 2.561 122.493 119.914 0.031 0.000 2.347 147 V HA 0.148 4.268 4.120 0.000 0.000 0.280 147 V C 0.218 176.298 176.094 -0.023 0.000 1.021 147 V CA -0.720 61.580 62.300 0.001 0.000 0.847 147 V CB 1.701 33.527 31.823 0.005 0.000 0.990 147 V HN -0.164 nan 8.190 nan 0.000 0.444 148 K N 4.442 124.806 120.400 -0.061 0.000 2.156 148 K HA 0.663 4.983 4.320 0.000 0.000 0.271 148 K C -0.367 176.166 176.600 -0.113 0.000 0.995 148 K CA -0.404 55.823 56.287 -0.098 0.000 0.890 148 K CB 2.194 34.605 32.500 -0.149 0.000 1.073 148 K HN 0.556 nan 8.250 nan 0.000 0.454 149 V N -0.228 119.593 119.914 -0.155 0.000 2.919 149 V HA 0.817 4.937 4.120 0.000 0.000 0.316 149 V C -0.330 175.641 176.094 -0.205 0.000 1.077 149 V CA -1.069 61.105 62.300 -0.211 0.000 0.977 149 V CB 1.695 33.280 31.823 -0.397 0.000 1.039 149 V HN 0.952 nan 8.190 nan 0.000 0.441 150 M N 0.822 120.308 119.600 -0.190 0.000 2.853 150 M HA 0.581 5.061 4.480 0.000 0.000 0.273 150 M C -0.482 175.749 176.300 -0.114 0.000 1.128 150 M CA -0.597 54.615 55.300 -0.147 0.000 0.814 150 M CB 1.765 34.298 32.600 -0.111 0.000 1.667 150 M HN 0.644 nan 8.290 nan 0.000 0.519 151 N N -0.121 118.526 118.700 -0.088 0.000 2.753 151 N HA -0.160 4.580 4.740 0.000 0.000 0.251 151 N C -0.979 174.501 175.510 -0.051 0.000 1.097 151 N CA 1.533 54.554 53.050 -0.048 0.000 0.786 151 N CB -1.234 37.244 38.487 -0.014 0.000 1.137 151 N HN 0.793 nan 8.380 nan 0.000 0.566 152 I N 0.212 120.718 120.570 -0.107 0.000 2.533 152 I HA 0.162 4.332 4.170 0.000 0.000 0.290 152 I C -0.336 175.678 176.117 -0.171 0.000 1.056 152 I CA -0.744 60.500 61.300 -0.093 0.000 1.057 152 I CB 1.570 39.547 38.000 -0.040 0.000 1.240 152 I HN -0.079 nan 8.210 nan 0.000 0.423 153 D N 8.719 129.053 120.400 -0.109 0.000 2.487 153 D HA 0.044 4.684 4.640 0.000 0.000 0.243 153 D C -1.842 174.291 176.300 -0.278 0.000 1.154 153 D CA -1.006 52.885 54.000 -0.181 0.000 0.876 153 D CB 1.792 42.603 40.800 0.019 0.000 1.161 153 D HN 0.311 nan 8.370 nan 0.000 0.478 154 P HA -0.117 nan 4.420 nan 0.000 0.218 154 P C 0.618 177.815 177.300 -0.172 0.000 1.148 154 P CA 0.839 63.660 63.100 -0.464 0.000 0.822 154 P CB 0.341 31.558 31.700 -0.805 0.000 0.784 155 D N -1.141 119.202 120.400 -0.094 0.000 2.149 155 D HA -0.090 4.550 4.640 0.000 0.000 0.201 155 D C 1.842 178.139 176.300 -0.004 0.000 0.972 155 D CA 0.738 54.763 54.000 0.041 0.000 0.835 155 D CB -0.758 40.151 40.800 0.182 0.000 0.966 155 D HN 0.054 nan 8.370 nan 0.000 0.476 156 L N 0.272 121.491 121.223 -0.007 0.000 2.046 156 L HA -0.102 4.238 4.340 0.000 0.000 0.208 156 L C 2.071 178.892 176.870 -0.082 0.000 1.077 156 L CA 1.312 56.119 54.840 -0.055 0.000 0.747 156 L CB -0.847 41.196 42.059 -0.026 0.000 0.896 156 L HN -0.080 nan 8.230 nan 0.000 0.432 157 F N 1.016 120.862 119.950 -0.172 0.000 2.120 157 F HA -0.270 4.257 4.527 0.000 0.000 0.300 157 F C 2.300 177.998 175.800 -0.169 0.000 1.095 157 F CA 2.178 60.078 58.000 -0.168 0.000 1.249 157 F CB -0.315 38.586 39.000 -0.165 0.000 0.995 157 F HN 0.287 nan 8.300 nan 0.000 0.480 158 E N -0.348 119.763 120.200 -0.149 0.000 2.338 158 E HA -0.169 4.182 4.350 0.000 0.000 0.197 158 E C 1.616 178.060 176.600 -0.261 0.000 1.007 158 E CA 0.860 57.136 56.400 -0.208 0.000 0.849 158 E CB -0.103 29.533 29.700 -0.107 0.000 0.774 158 E HN 0.487 nan 8.360 nan 0.000 0.506 159 K N 0.167 120.366 120.400 -0.335 0.000 2.374 159 K HA 0.135 4.455 4.320 0.000 0.000 0.196 159 K C 1.335 177.452 176.600 -0.805 0.000 1.023 159 K CA -0.012 55.987 56.287 -0.480 0.000 1.103 159 K CB 0.444 32.658 32.500 -0.477 0.000 0.848 159 K HN 0.110 nan 8.250 nan 0.000 0.528 160 L N 0.271 121.105 121.223 -0.648 0.000 2.610 160 L HA 0.056 4.396 4.340 0.000 0.000 0.232 160 L C 1.067 177.731 176.870 -0.344 0.000 1.149 160 L CA 0.495 54.987 54.840 -0.580 0.000 0.872 160 L CB -0.410 41.422 42.059 -0.378 0.000 0.992 160 L HN 0.420 nan 8.230 nan 0.000 0.447 161 G N 0.857 109.477 108.800 -0.300 0.000 2.148 161 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 161 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 161 G C 0.272 175.079 174.900 -0.156 0.000 0.981 161 G CA -0.184 44.816 45.100 -0.167 0.000 0.670 161 G HN 0.315 nan 8.290 nan 0.000 0.528 162 I N 0.337 120.766 120.570 -0.234 0.000 2.588 162 I HA 0.292 4.463 4.170 0.000 0.000 0.283 162 I C 0.703 176.738 176.117 -0.136 0.000 1.119 162 I CA 0.483 61.664 61.300 -0.198 0.000 1.419 162 I CB 0.982 38.782 38.000 -0.333 0.000 1.394 162 I HN 0.168 nan 8.210 nan 0.000 0.562 163 Q N 5.210 124.977 119.800 -0.055 0.000 2.292 163 Q HA 0.261 4.601 4.340 0.000 0.000 0.270 163 Q C -0.879 175.143 176.000 0.037 0.000 1.024 163 Q CA -0.616 55.168 55.803 -0.031 0.000 0.768 163 Q CB 2.425 31.122 28.738 -0.069 0.000 1.250 163 Q HN 0.502 nan 8.270 nan 0.000 0.447 164 E N 3.272 123.491 120.200 0.032 0.000 2.194 164 E HA 0.242 4.593 4.350 0.000 0.000 0.284 164 E C -1.187 175.462 176.600 0.082 0.000 1.035 164 E CA -0.183 56.263 56.400 0.076 0.000 0.836 164 E CB 0.724 30.493 29.700 0.115 0.000 1.070 164 E HN 0.325 nan 8.360 nan 0.000 0.401 165 K N 4.201 124.679 120.400 0.129 0.000 2.581 165 K HA 0.182 4.502 4.320 0.000 0.000 0.249 165 K C -1.073 175.598 176.600 0.118 0.000 0.966 165 K CA -0.422 55.916 56.287 0.086 0.000 0.811 165 K CB 0.588 33.083 32.500 -0.008 0.000 1.223 165 K HN 0.733 nan 8.250 nan 0.000 0.438 166 N N 3.215 121.963 118.700 0.079 0.000 2.725 166 N HA -0.252 4.488 4.740 0.000 0.000 0.251 166 N C 0.455 176.016 175.510 0.085 0.000 1.031 166 N CA 0.840 53.933 53.050 0.071 0.000 0.720 166 N CB -0.830 37.694 38.487 0.062 0.000 0.930 166 N HN 1.057 nan 8.380 nan 0.000 0.543 167 G N -1.280 107.589 108.800 0.115 0.000 2.184 167 G HA2 -0.373 3.587 3.960 0.000 0.000 0.264 167 G HA3 -0.373 3.587 3.960 0.000 0.000 0.264 167 G C -0.010 174.977 174.900 0.144 0.000 0.975 167 G CA 0.956 46.150 45.100 0.157 0.000 0.642 167 G HN 0.498 nan 8.290 nan 0.000 0.536 168 K N -0.306 120.144 120.400 0.083 0.000 2.259 168 K HA 0.739 5.059 4.320 0.000 0.000 0.249 168 K C -0.162 176.411 176.600 -0.044 0.000 0.942 168 K CA -0.923 55.349 56.287 -0.025 0.000 0.816 168 K CB 1.988 34.444 32.500 -0.073 0.000 1.155 168 K HN 0.141 nan 8.250 nan 0.000 0.428 169 I N 3.263 123.735 120.570 -0.164 0.000 2.328 169 I HA 0.195 4.365 4.170 0.000 0.000 0.287 169 I C -0.208 175.830 176.117 -0.133 0.000 1.012 169 I CA -0.638 60.585 61.300 -0.129 0.000 1.195 169 I CB 0.680 38.557 38.000 -0.206 0.000 1.350 169 I HN 0.422 nan 8.210 nan 0.000 0.464 170 H N 5.868 124.891 119.070 -0.078 0.000 2.562 170 H HA 0.417 4.973 4.556 0.000 0.000 0.314 170 H C -0.710 174.574 175.328 -0.073 0.000 1.079 170 H CA -0.550 55.460 56.048 -0.063 0.000 1.349 170 H CB 2.210 31.941 29.762 -0.051 0.000 1.432 170 H HN 0.236 nan 8.280 nan 0.000 0.479 171 V N 6.137 126.063 119.914 0.019 0.000 2.407 171 V HA 0.195 4.315 4.120 0.000 0.000 0.291 171 V C -2.286 173.805 176.094 -0.005 0.000 1.018 171 V CA -2.047 60.243 62.300 -0.016 0.000 0.842 171 V CB 1.711 33.515 31.823 -0.032 0.000 0.996 171 V HN 0.633 nan 8.190 nan 0.000 0.426 172 P HA 0.287 nan 4.420 nan 0.000 0.271 172 P C -0.640 176.659 177.300 -0.002 0.000 1.226 172 P CA 0.133 63.233 63.100 -0.000 0.000 0.765 172 P CB 0.978 32.679 31.700 0.002 0.000 0.835 173 V N 1.409 121.321 119.914 -0.003 0.000 3.040 173 V HA 0.475 4.595 4.120 0.000 0.000 0.312 173 V C 0.883 176.973 176.094 -0.007 0.000 1.115 173 V CA -0.631 61.665 62.300 -0.006 0.000 0.998 173 V CB 1.830 33.644 31.823 -0.015 0.000 1.042 173 V HN 0.293 nan 8.190 nan 0.000 0.433 174 V N -1.346 118.563 119.914 -0.008 0.000 3.354 174 V HA 0.810 4.930 4.120 0.000 0.000 0.258 174 V C 0.738 176.823 176.094 -0.015 0.000 1.159 174 V CA 0.936 63.231 62.300 -0.009 0.000 1.125 174 V CB -0.321 31.499 31.823 -0.005 0.000 0.774 174 V HN 1.976 nan 8.190 nan 0.000 0.464 175 A N -0.260 122.547 122.820 -0.022 0.000 2.612 175 A HA 0.744 5.064 4.320 0.000 0.000 0.293 175 A C -1.053 176.507 177.584 -0.040 0.000 1.075 175 A CA -0.904 51.115 52.037 -0.030 0.000 0.680 175 A CB 1.463 20.444 19.000 -0.032 0.000 1.279 175 A HN 0.251 nan 8.150 nan 0.000 0.411 176 K N 1.378 121.750 120.400 -0.046 0.000 2.394 176 K HA 0.606 4.926 4.320 0.000 0.000 0.260 176 K C -1.319 175.234 176.600 -0.079 0.000 0.967 176 K CA -0.131 56.122 56.287 -0.057 0.000 0.855 176 K CB 1.685 34.159 32.500 -0.045 0.000 1.101 176 K HN 0.580 nan 8.250 nan 0.000 0.433 177 I N 5.201 125.707 120.570 -0.107 0.000 2.339 177 I HA 0.273 4.443 4.170 0.000 0.000 0.290 177 I C -2.187 173.811 176.117 -0.199 0.000 0.994 177 I CA -2.640 58.568 61.300 -0.153 0.000 1.191 177 I CB 1.397 39.296 38.000 -0.169 0.000 1.343 177 I HN 0.275 nan 8.210 nan 0.000 0.458 178 P HA 0.089 nan 4.420 nan 0.000 0.272 178 P C 0.514 177.606 177.300 -0.346 0.000 1.223 178 P CA -0.207 62.722 63.100 -0.285 0.000 0.784 178 P CB 0.951 32.403 31.700 -0.412 0.000 0.923 179 A N 2.864 125.568 122.820 -0.193 0.000 1.927 179 A HA -0.257 4.063 4.320 0.000 0.000 0.220 179 A C 1.916 179.450 177.584 -0.083 0.000 1.185 179 A CA 1.955 53.869 52.037 -0.206 0.000 0.639 179 A CB -1.871 17.287 19.000 0.263 0.000 0.820 179 A HN 0.815 nan 8.150 nan 0.000 0.451 180 H N -2.465 116.612 119.070 0.013 0.000 2.521 180 H HA 0.067 4.623 4.556 0.000 0.000 0.286 180 H C 1.139 176.465 175.328 -0.004 0.000 1.034 180 H CA 1.142 57.200 56.048 0.018 0.000 1.278 180 H CB -0.392 29.374 29.762 0.007 0.000 1.386 180 H HN 0.362 nan 8.280 nan 0.000 0.567 181 M N 0.904 120.342 119.600 -0.270 0.000 2.563 181 M HA 0.171 4.651 4.480 0.000 0.000 0.231 181 M C 0.016 176.246 176.300 -0.116 0.000 1.136 181 M CA 0.149 55.358 55.300 -0.152 0.000 1.026 181 M CB -0.111 32.356 32.600 -0.222 0.000 1.597 181 M HN 0.168 nan 8.290 nan 0.000 0.495 182 M N -0.600 118.939 119.600 -0.101 0.000 2.264 182 M HA 0.518 4.998 4.480 0.000 0.000 0.352 182 M C 0.964 177.304 176.300 0.066 0.000 1.173 182 M CA -0.151 55.101 55.300 -0.080 0.000 1.075 182 M CB 1.073 33.626 32.600 -0.078 0.000 1.621 182 M HN 0.176 nan 8.290 nan 0.000 0.457 183 G N 0.641 109.470 108.800 0.048 0.000 3.190 183 G HA2 0.170 4.130 3.960 0.000 0.000 0.191 183 G HA3 0.170 4.130 3.960 0.000 0.000 0.191 183 G C -0.465 174.490 174.900 0.091 0.000 1.523 183 G CA -0.202 44.941 45.100 0.072 0.000 0.842 183 G HN 0.615 nan 8.290 nan 0.000 0.782 184 S N 0.425 116.099 115.700 -0.044 0.000 2.593 184 S HA 0.383 4.853 4.470 0.000 0.000 0.300 184 S C 1.399 176.061 174.600 0.105 0.000 1.267 184 S CA 1.630 59.778 58.200 -0.086 0.000 1.065 184 S CB -0.083 62.846 63.200 -0.452 0.000 0.807 184 S HN 2.203 nan 8.310 nan 0.000 0.499 185 G N 4.153 113.020 108.800 0.112 0.000 2.259 185 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 185 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 185 G C 0.267 175.204 174.900 0.062 0.000 1.001 185 G CA -0.124 45.059 45.100 0.138 0.000 0.627 185 G HN 0.776 nan 8.290 nan 0.000 0.501 186 I N 1.818 122.452 120.570 0.107 0.000 2.752 186 I HA 0.283 4.453 4.170 0.000 0.000 0.289 186 I C 1.820 177.917 176.117 -0.033 0.000 1.197 186 I CA 2.165 63.470 61.300 0.007 0.000 1.432 186 I CB 0.502 38.561 38.000 0.098 0.000 1.359 186 I HN 1.153 nan 8.210 nan 0.000 0.571 187 G N 4.185 112.933 108.800 -0.086 0.000 2.195 187 G HA2 -0.237 3.723 3.960 0.000 0.000 0.246 187 G HA3 -0.237 3.723 3.960 0.000 0.000 0.246 187 G C 0.522 175.396 174.900 -0.044 0.000 0.984 187 G CA -0.054 45.015 45.100 -0.053 0.000 0.633 187 G HN 1.059 nan 8.290 nan 0.000 0.525 188 A N 0.618 123.408 122.820 -0.051 0.000 2.587 188 A HA 0.531 4.851 4.320 0.000 0.000 0.233 188 A C 1.770 179.333 177.584 -0.035 0.000 1.049 188 A CA 1.443 53.460 52.037 -0.035 0.000 0.754 188 A CB 0.119 19.099 19.000 -0.032 0.000 0.977 188 A HN 1.142 nan 8.150 nan 0.000 0.509 189 S N 0.349 116.040 115.700 -0.015 0.000 2.387 189 S HA -0.041 4.430 4.470 0.000 0.000 0.230 189 S C 1.014 175.617 174.600 0.004 0.000 1.035 189 S CA 1.716 59.913 58.200 -0.004 0.000 1.014 189 S CB -0.151 63.050 63.200 0.003 0.000 0.836 189 S HN 1.014 nan 8.310 nan 0.000 0.466 190 S N -0.214 115.483 115.700 -0.006 0.000 2.668 190 S HA 0.331 4.801 4.470 0.000 0.000 0.277 190 S C 0.748 175.332 174.600 -0.028 0.000 1.170 190 S CA -0.367 57.831 58.200 -0.003 0.000 0.994 190 S CB 1.463 64.672 63.200 0.014 0.000 1.051 190 S HN 0.256 nan 8.310 nan 0.000 0.484 191 S N 3.623 119.290 115.700 -0.056 0.000 2.493 191 S HA -0.048 4.422 4.470 0.000 0.000 0.243 191 S C 1.711 176.294 174.600 -0.028 0.000 0.991 191 S CA 0.798 58.961 58.200 -0.062 0.000 0.957 191 S CB -0.374 62.771 63.200 -0.092 0.000 0.756 191 S HN 0.952 nan 8.310 nan 0.000 0.521 192 A N 1.525 124.331 122.820 -0.023 0.000 2.167 192 A HA 0.202 4.522 4.320 0.000 0.000 0.214 192 A C 2.062 179.652 177.584 0.010 0.000 1.151 192 A CA 0.941 52.971 52.037 -0.011 0.000 0.735 192 A CB -0.382 18.610 19.000 -0.012 0.000 0.802 192 A HN 0.800 nan 8.150 nan 0.000 0.467 193 S N -2.661 113.048 115.700 0.016 0.000 2.819 193 S HA 0.408 4.878 4.470 0.000 0.000 0.249 193 S C 0.133 174.759 174.600 0.043 0.000 1.030 193 S CA 0.399 58.616 58.200 0.028 0.000 1.052 193 S CB 0.037 63.249 63.200 0.021 0.000 1.017 193 S HN 0.356 nan 8.310 nan 0.000 0.576 194 T N 1.962 116.549 114.554 0.055 0.000 2.786 194 T HA 0.427 4.777 4.350 0.000 0.000 0.316 194 T C -2.367 172.410 174.700 0.128 0.000 1.503 194 T CA -0.561 61.593 62.100 0.091 0.000 1.019 194 T CB 1.585 70.498 68.868 0.074 0.000 1.415 194 T HN 0.371 nan 8.240 nan 0.000 0.496 195 D N 1.115 121.635 120.400 0.200 0.000 2.437 195 D HA 0.536 5.176 4.640 0.000 0.000 0.259 195 D C -0.628 175.869 176.300 0.330 0.000 1.118 195 D CA -0.227 53.918 54.000 0.241 0.000 1.017 195 D CB 0.800 41.737 40.800 0.228 0.000 1.120 195 D HN 0.596 nan 8.370 nan 0.000 0.541 196 Y N -2.568 117.778 120.300 0.076 0.000 2.615 196 Y HA 0.584 5.134 4.550 0.000 0.000 0.341 196 Y C -1.630 174.290 175.900 0.034 0.000 1.089 196 Y CA -1.716 56.429 58.100 0.075 0.000 1.049 196 Y CB 0.631 39.133 38.460 0.069 0.000 1.296 196 Y HN 0.051 nan 8.280 nan 0.000 0.470 197 D N 1.999 122.409 120.400 0.017 0.000 2.198 197 D HA 0.378 5.018 4.640 0.000 0.000 0.245 197 D C -0.308 175.878 176.300 -0.190 0.000 1.079 197 D CA -0.052 53.896 54.000 -0.087 0.000 0.854 197 D CB 1.536 42.342 40.800 0.010 0.000 1.148 197 D HN 0.612 nan 8.370 nan 0.000 0.456 198 I N 2.673 123.120 120.570 -0.204 0.000 2.421 198 I HA 0.040 4.210 4.170 0.000 0.000 0.291 198 I C 1.053 177.130 176.117 -0.068 0.000 1.089 198 I CA -0.110 61.095 61.300 -0.158 0.000 1.354 198 I CB 0.190 38.109 38.000 -0.135 0.000 1.413 198 I HN 0.261 nan 8.210 nan 0.000 0.513 199 M N 5.471 125.048 119.600 -0.039 0.000 3.533 199 M HA 0.554 5.034 4.480 0.000 0.000 0.217 199 M C -0.028 176.298 176.300 0.044 0.000 1.269 199 M CA -0.236 55.074 55.300 0.017 0.000 1.435 199 M CB 0.075 32.690 32.600 0.026 0.000 1.105 199 M HN 0.462 nan 8.290 nan 0.000 0.555 200 A N 0.681 123.539 122.820 0.064 0.000 2.289 200 A HA 0.590 4.910 4.320 0.000 0.000 0.298 200 A C 0.940 178.626 177.584 0.170 0.000 1.208 200 A CA -0.758 51.333 52.037 0.090 0.000 0.845 200 A CB 0.543 19.591 19.000 0.080 0.000 1.125 200 A HN 0.698 nan 8.150 nan 0.000 0.517 201 S N 2.449 118.217 115.700 0.113 0.000 2.428 201 S HA -0.023 4.447 4.470 0.000 0.000 0.230 201 S C 0.686 175.349 174.600 0.105 0.000 1.014 201 S CA 0.696 58.980 58.200 0.140 0.000 0.957 201 S CB -0.174 63.070 63.200 0.075 0.000 0.784 201 S HN 0.762 nan 8.310 nan 0.000 0.499 202 N N 0.536 119.184 118.700 -0.087 0.000 2.235 202 N HA 0.299 5.039 4.740 0.000 0.000 0.293 202 N C -2.545 172.649 175.510 -0.527 0.000 1.083 202 N CA -1.688 51.132 53.050 -0.383 0.000 0.801 202 N CB 2.168 40.530 38.487 -0.208 0.000 1.559 202 N HN -0.125 nan 8.380 nan 0.000 0.472 203 P HA -0.108 nan 4.420 nan 0.000 0.216 203 P C 0.566 177.730 177.300 -0.227 0.000 1.150 203 P CA 1.444 64.248 63.100 -0.494 0.000 0.837 203 P CB 0.571 32.009 31.700 -0.437 0.000 0.786 204 E N -0.019 120.058 120.200 -0.205 0.000 2.209 204 E HA -0.160 4.190 4.350 0.000 0.000 0.196 204 E C 1.623 178.173 176.600 -0.084 0.000 0.993 204 E CA 1.028 57.357 56.400 -0.118 0.000 0.819 204 E CB -0.888 28.751 29.700 -0.101 0.000 0.745 204 E HN 0.321 nan 8.360 nan 0.000 0.477 205 D N -0.120 120.227 120.400 -0.088 0.000 2.309 205 D HA -0.112 4.529 4.640 0.000 0.000 0.212 205 D C 1.351 177.629 176.300 -0.037 0.000 0.968 205 D CA 0.778 54.752 54.000 -0.044 0.000 0.882 205 D CB 0.103 40.886 40.800 -0.028 0.000 0.918 205 D HN 0.279 nan 8.370 nan 0.000 0.503 206 L N -0.909 120.282 121.223 -0.055 0.000 2.585 206 L HA 0.227 4.567 4.340 0.000 0.000 0.226 206 L C 1.412 178.255 176.870 -0.045 0.000 1.113 206 L CA 0.257 55.067 54.840 -0.050 0.000 0.876 206 L CB 0.201 42.234 42.059 -0.044 0.000 1.072 206 L HN 0.034 nan 8.230 nan 0.000 0.468 207 G N 1.154 109.926 108.800 -0.046 0.000 2.132 207 G HA2 -0.220 3.740 3.960 0.000 0.000 0.234 207 G HA3 -0.220 3.740 3.960 0.000 0.000 0.234 207 G C 0.079 174.955 174.900 -0.040 0.000 0.989 207 G CA 0.171 45.248 45.100 -0.038 0.000 0.676 207 G HN 0.266 nan 8.290 nan 0.000 0.522 208 V N -4.204 115.680 119.914 -0.050 0.000 3.102 208 V HA 0.960 5.080 4.120 0.000 0.000 0.312 208 V C 0.940 176.997 176.094 -0.063 0.000 1.135 208 V CA -0.113 62.160 62.300 -0.045 0.000 1.022 208 V CB 1.369 33.173 31.823 -0.032 0.000 1.056 208 V HN 1.301 nan 8.190 nan 0.000 0.436 209 A N 0.547 123.336 122.820 -0.052 0.000 2.081 209 A HA 0.367 4.687 4.320 0.000 0.000 0.214 209 A C 0.626 178.169 177.584 -0.069 0.000 1.158 209 A CA 1.433 53.432 52.037 -0.063 0.000 0.724 209 A CB -0.439 18.534 19.000 -0.045 0.000 0.826 209 A HN 1.036 nan 8.150 nan 0.000 0.463 210 D N -2.565 117.812 120.400 -0.037 0.000 2.599 210 D HA 0.554 5.194 4.640 0.000 0.000 0.252 210 D C -1.861 174.474 176.300 0.060 0.000 1.232 210 D CA -0.324 53.680 54.000 0.008 0.000 0.819 210 D CB 1.560 42.373 40.800 0.021 0.000 1.401 210 D HN -0.011 nan 8.370 nan 0.000 0.429 211 L N 1.281 122.605 121.223 0.167 0.000 2.438 211 L HA 0.526 4.866 4.340 0.000 0.000 0.270 211 L C -1.076 175.870 176.870 0.126 0.000 0.972 211 L CA -0.365 54.566 54.840 0.151 0.000 0.831 211 L CB 1.647 43.852 42.059 0.243 0.000 1.273 211 L HN 0.329 nan 8.230 nan 0.000 0.405 212 K N 4.786 125.224 120.400 0.063 0.000 2.156 212 K HA 0.586 4.906 4.320 0.000 0.000 0.254 212 K C -0.969 175.642 176.600 0.019 0.000 0.950 212 K CA -0.847 55.471 56.287 0.052 0.000 0.849 212 K CB 1.604 34.126 32.500 0.037 0.000 1.100 212 K HN 0.504 nan 8.250 nan 0.000 0.434 213 L N 1.706 122.945 121.223 0.027 0.000 2.559 213 L HA 0.011 4.351 4.340 0.000 0.000 0.274 213 L C 1.313 178.180 176.870 -0.005 0.000 1.205 213 L CA 0.836 55.676 54.840 0.000 0.000 0.907 213 L CB -0.152 41.916 42.059 0.016 0.000 1.153 213 L HN 1.124 nan 8.230 nan 0.000 0.490 214 G N 1.506 110.297 108.800 -0.016 0.000 2.194 214 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 214 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 214 G C 0.061 174.955 174.900 -0.010 0.000 0.987 214 G CA -0.353 44.738 45.100 -0.015 0.000 0.635 214 G HN 0.597 nan 8.290 nan 0.000 0.520 215 D N 0.562 120.955 120.400 -0.012 0.000 2.382 215 D HA 0.479 5.119 4.640 0.000 0.000 0.245 215 D C 0.737 177.035 176.300 -0.004 0.000 1.120 215 D CA 0.079 54.076 54.000 -0.006 0.000 0.890 215 D CB 0.912 41.709 40.800 -0.005 0.000 1.201 215 D HN 0.233 nan 8.370 nan 0.000 0.433 216 I N 1.856 122.430 120.570 0.006 0.000 2.396 216 I HA 0.222 4.393 4.170 0.000 0.000 0.292 216 I C 0.302 176.414 176.117 -0.008 0.000 0.999 216 I CA -0.376 60.926 61.300 0.005 0.000 1.310 216 I CB 1.180 39.190 38.000 0.016 0.000 1.404 216 I HN 0.095 nan 8.210 nan 0.000 0.496 217 V N 2.578 122.481 119.914 -0.018 0.000 3.130 217 V HA 0.998 5.118 4.120 0.000 0.000 0.310 217 V C -0.538 175.536 176.094 -0.032 0.000 1.158 217 V CA -0.984 61.297 62.300 -0.032 0.000 1.029 217 V CB 1.621 33.413 31.823 -0.051 0.000 1.057 217 V HN 0.821 nan 8.190 nan 0.000 0.436 218 A N 2.550 125.345 122.820 -0.042 0.000 2.337 218 A HA 0.929 5.249 4.320 0.000 0.000 0.329 218 A C -0.643 176.901 177.584 -0.066 0.000 1.146 218 A CA -0.764 51.248 52.037 -0.042 0.000 0.800 218 A CB 0.915 19.891 19.000 -0.040 0.000 1.220 218 A HN 0.935 nan 8.150 nan 0.000 0.472 219 I N 1.928 122.463 120.570 -0.059 0.000 2.382 219 I HA 0.219 4.390 4.170 0.000 0.000 0.286 219 I C -0.137 175.933 176.117 -0.078 0.000 1.002 219 I CA -0.232 61.007 61.300 -0.102 0.000 1.135 219 I CB 1.801 39.746 38.000 -0.091 0.000 1.288 219 I HN 0.710 nan 8.210 nan 0.000 0.448 220 Q N 5.159 124.896 119.800 -0.106 0.000 2.288 220 Q HA 0.160 4.500 4.340 0.000 0.000 0.254 220 Q C -0.422 175.548 176.000 -0.050 0.000 0.932 220 Q CA -0.240 55.524 55.803 -0.066 0.000 0.902 220 Q CB 0.814 29.519 28.738 -0.056 0.000 1.203 220 Q HN 0.529 nan 8.270 nan 0.000 0.415 221 D N 0.868 121.246 120.400 -0.037 0.000 2.981 221 D HA -0.186 4.454 4.640 0.000 0.000 0.223 221 D C -0.800 175.535 176.300 0.057 0.000 1.151 221 D CA 1.132 55.074 54.000 -0.096 0.000 0.827 221 D CB -1.248 39.460 40.800 -0.153 0.000 1.101 221 D HN 0.621 nan 8.370 nan 0.000 0.426 222 H N 0.174 119.216 119.070 -0.047 0.000 2.505 222 H HA 0.353 4.909 4.556 0.000 0.000 0.338 222 H C -0.452 174.869 175.328 -0.011 0.000 1.057 222 H CA -0.866 55.190 56.048 0.013 0.000 1.202 222 H CB 1.697 31.536 29.762 0.129 0.000 1.466 222 H HN -0.092 nan 8.280 nan 0.000 0.499 223 D N 1.857 122.272 120.400 0.025 0.000 2.198 223 D HA 0.079 4.719 4.640 0.000 0.000 0.245 223 D C -0.010 176.262 176.300 -0.047 0.000 1.079 223 D CA -0.353 53.637 54.000 -0.016 0.000 0.854 223 D CB 0.839 41.618 40.800 -0.035 0.000 1.148 223 D HN 0.458 nan 8.370 nan 0.000 0.456 224 N N 2.386 121.053 118.700 -0.056 0.000 2.416 224 N HA 0.051 4.791 4.740 0.000 0.000 0.267 224 N C 0.465 175.868 175.510 -0.177 0.000 1.294 224 N CA -0.066 52.923 53.050 -0.102 0.000 0.891 224 N CB 0.884 39.338 38.487 -0.054 0.000 1.238 224 N HN 0.245 nan 8.380 nan 0.000 0.508 225 S N -0.019 115.540 115.700 -0.235 0.000 2.382 225 S HA -0.057 4.413 4.470 0.000 0.000 0.228 225 S C 0.697 174.740 174.600 -0.929 0.000 1.027 225 S CA 1.445 59.328 58.200 -0.529 0.000 0.991 225 S CB 0.147 63.045 63.200 -0.503 0.000 0.823 225 S HN 0.425 nan 8.310 nan 0.000 0.469 226 Y N -0.111 120.159 120.300 -0.050 0.000 3.034 226 Y HA 0.492 5.042 4.550 0.000 0.000 0.139 226 Y C 1.640 177.502 175.900 -0.064 0.000 0.876 226 Y CA -0.491 57.580 58.100 -0.049 0.000 1.866 226 Y CB -0.840 37.595 38.460 -0.041 0.000 1.273 226 Y HN 0.167 nan 8.280 nan 0.000 0.317 227 G N 0.752 109.610 108.800 0.097 0.000 2.651 227 G HA2 0.407 4.367 3.960 0.000 0.000 0.260 227 G HA3 0.407 4.367 3.960 0.000 0.000 0.260 227 G C -1.000 173.841 174.900 -0.099 0.000 1.216 227 G CA -0.277 44.819 45.100 -0.008 0.000 0.913 227 G HN 0.062 nan 8.290 nan 0.000 0.535 228 V N 0.458 120.269 119.914 -0.172 0.000 2.465 228 V HA 0.567 4.688 4.120 0.000 0.000 0.279 228 V C 1.158 177.021 176.094 -0.385 0.000 1.045 228 V CA 1.002 63.090 62.300 -0.353 0.000 0.938 228 V CB 0.696 32.242 31.823 -0.462 0.000 0.986 228 V HN 1.769 nan 8.190 nan 0.000 0.467 229 G N 3.873 112.401 108.800 -0.453 0.000 2.182 229 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 229 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 229 G C 0.022 174.608 174.900 -0.524 0.000 1.042 229 G CA 0.283 45.091 45.100 -0.486 0.000 0.775 229 G HN 0.870 nan 8.290 nan 0.000 0.501 230 K N 0.370 120.574 120.400 -0.326 0.000 2.378 230 K HA 0.404 4.724 4.320 0.000 0.000 0.288 230 K C 0.362 176.847 176.600 -0.190 0.000 1.057 230 K CA -0.816 55.358 56.287 -0.188 0.000 0.971 230 K CB -0.099 32.352 32.500 -0.082 0.000 0.975 230 K HN 0.366 nan 8.250 nan 0.000 0.475 231 Y N 4.794 124.987 120.300 -0.178 0.000 2.544 231 Y HA 0.159 4.709 4.550 0.000 0.000 0.330 231 Y C -0.291 175.627 175.900 0.030 0.000 1.136 231 Y CA 0.373 58.482 58.100 0.015 0.000 1.417 231 Y CB 0.492 38.999 38.460 0.079 0.000 1.229 231 Y HN 0.663 nan 8.280 nan 0.000 0.532 232 R N 5.832 125.993 120.500 -0.565 0.000 2.542 232 R HA 0.201 4.541 4.340 0.000 0.000 0.284 232 R C -1.551 174.429 176.300 -0.533 0.000 1.167 232 R CA -0.993 54.861 56.100 -0.409 0.000 1.000 232 R CB 0.860 31.068 30.300 -0.153 0.000 1.229 232 R HN 0.666 nan 8.270 nan 0.000 0.416 233 K N 2.228 122.329 120.400 -0.498 0.000 2.436 233 K HA 0.212 4.533 4.320 0.000 0.000 0.282 233 K C 0.852 177.365 176.600 -0.145 0.000 1.044 233 K CA 1.864 57.978 56.287 -0.289 0.000 1.028 233 K CB 0.523 32.983 32.500 -0.066 0.000 0.919 233 K HN 0.767 nan 8.250 nan 0.000 0.474 234 G N 2.004 110.735 108.800 -0.114 0.000 2.213 234 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 234 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 234 G C 0.188 175.046 174.900 -0.070 0.000 0.991 234 G CA -0.043 45.014 45.100 -0.071 0.000 0.629 234 G HN 0.937 nan 8.290 nan 0.000 0.517 235 A N -0.602 122.163 122.820 -0.092 0.000 2.304 235 A HA 0.873 5.193 4.320 0.000 0.000 0.271 235 A C 0.175 177.735 177.584 -0.040 0.000 1.091 235 A CA 0.309 52.310 52.037 -0.060 0.000 0.812 235 A CB 1.722 20.686 19.000 -0.060 0.000 1.056 235 A HN 1.761 nan 8.150 nan 0.000 0.489 236 V N 0.878 120.778 119.914 -0.024 0.000 2.888 236 V HA 0.702 4.822 4.120 0.000 0.000 0.309 236 V C -0.478 175.618 176.094 0.003 0.000 1.114 236 V CA -0.226 62.065 62.300 -0.015 0.000 0.940 236 V CB 2.362 34.165 31.823 -0.033 0.000 1.021 236 V HN 1.030 nan 8.190 nan 0.000 0.426 237 S N 6.514 122.228 115.700 0.023 0.000 2.566 237 S HA 0.762 5.232 4.470 0.000 0.000 0.298 237 S C -0.997 173.614 174.600 0.019 0.000 1.083 237 S CA -0.602 57.619 58.200 0.035 0.000 0.978 237 S CB 1.648 64.906 63.200 0.096 0.000 1.073 237 S HN 0.643 nan 8.310 nan 0.000 0.491 238 I N 1.880 122.462 120.570 0.020 0.000 2.441 238 I HA 0.725 4.895 4.170 0.000 0.000 0.295 238 I C 0.639 176.773 176.117 0.028 0.000 0.994 238 I CA -0.226 61.083 61.300 0.015 0.000 1.144 238 I CB 1.139 39.149 38.000 0.018 0.000 1.314 238 I HN 0.811 nan 8.210 nan 0.000 0.445 239 G N 4.297 113.107 108.800 0.017 0.000 2.708 239 G HA2 0.673 4.633 3.960 0.000 0.000 0.289 239 G HA3 0.673 4.633 3.960 0.000 0.000 0.289 239 G C -1.821 173.081 174.900 0.004 0.000 1.416 239 G CA -0.416 44.697 45.100 0.021 0.000 0.829 239 G HN 0.286 nan 8.290 nan 0.000 0.480 240 V N 0.175 120.092 119.914 0.004 0.000 2.540 240 V HA 0.461 4.581 4.120 0.000 0.000 0.302 240 V C 0.107 176.182 176.094 -0.032 0.000 1.035 240 V CA -0.780 61.517 62.300 -0.005 0.000 0.873 240 V CB 1.653 33.484 31.823 0.014 0.000 0.992 240 V HN 0.598 nan 8.190 nan 0.000 0.428 241 V N 5.459 125.342 119.914 -0.051 0.000 2.508 241 V HA 0.153 4.273 4.120 0.000 0.000 0.281 241 V C 0.968 177.010 176.094 -0.085 0.000 1.041 241 V CA 0.664 62.906 62.300 -0.097 0.000 1.016 241 V CB 1.264 33.032 31.823 -0.091 0.000 0.984 241 V HN 0.874 nan 8.190 nan 0.000 0.478 242 V N 1.459 121.295 119.914 -0.131 0.000 3.539 242 V HA 0.399 4.519 4.120 0.000 0.000 0.262 242 V C 0.305 176.384 176.094 -0.026 0.000 1.381 242 V CA 0.716 62.983 62.300 -0.055 0.000 1.060 242 V CB -0.273 31.553 31.823 0.005 0.000 0.842 242 V HN 1.014 nan 8.190 nan 0.000 0.445 243 H N -0.222 118.787 119.070 -0.102 0.000 2.977 243 H HA 0.830 5.386 4.556 0.000 0.000 0.350 243 H C -0.039 175.197 175.328 -0.153 0.000 1.238 243 H CA -0.212 55.758 56.048 -0.131 0.000 1.124 243 H CB 1.057 30.700 29.762 -0.198 0.000 1.866 243 H HN 0.246 nan 8.280 nan 0.000 0.550 244 S N 0.960 116.728 115.700 0.115 0.000 2.617 244 S HA 0.570 5.040 4.470 0.000 0.000 0.259 244 S C 0.680 175.248 174.600 -0.054 0.000 1.301 244 S CA -0.460 57.737 58.200 -0.005 0.000 0.984 244 S CB 0.209 63.433 63.200 0.039 0.000 0.954 244 S HN 1.101 nan 8.310 nan 0.000 0.572 245 A N -0.128 122.556 122.820 -0.227 0.000 2.475 245 A HA 0.457 4.777 4.320 0.000 0.000 0.239 245 A C 0.291 177.811 177.584 -0.108 0.000 1.087 245 A CA -0.344 51.543 52.037 -0.251 0.000 0.779 245 A CB -0.843 17.949 19.000 -0.348 0.000 1.036 245 A HN 0.963 nan 8.150 nan 0.000 0.506 246 C N -0.154 119.088 119.300 -0.096 0.000 2.802 246 C HA 0.529 4.989 4.460 0.000 0.000 0.307 246 C C 1.701 176.696 174.990 0.009 0.000 1.222 246 C CA 0.008 58.954 59.018 -0.120 0.000 1.580 246 C CB 1.356 28.914 27.740 -0.304 0.000 2.119 246 C HN 0.975 nan 8.230 nan 0.000 0.479 247 V N -0.014 119.920 119.914 0.033 0.000 3.052 247 V HA 0.106 4.226 4.120 0.000 0.000 0.254 247 V C 0.881 177.018 176.094 0.072 0.000 1.100 247 V CA 0.974 63.310 62.300 0.061 0.000 1.112 247 V CB -0.538 31.324 31.823 0.065 0.000 0.738 247 V HN 0.716 nan 8.190 nan 0.000 0.469 248 S N 1.114 116.858 115.700 0.073 0.000 2.617 248 S HA 0.732 5.203 4.470 0.000 0.000 0.269 248 S C 0.481 175.193 174.600 0.187 0.000 1.292 248 S CA 0.066 58.328 58.200 0.105 0.000 1.010 248 S CB 1.208 64.437 63.200 0.048 0.000 0.944 248 S HN 0.927 nan 8.310 nan 0.000 0.536 249 A N 0.761 123.685 122.820 0.173 0.000 2.520 249 A HA 0.499 4.819 4.320 0.000 0.000 0.245 249 A C 1.468 179.181 177.584 0.214 0.000 1.072 249 A CA 0.265 52.396 52.037 0.157 0.000 0.761 249 A CB -1.129 17.937 19.000 0.110 0.000 1.004 249 A HN 1.757 nan 8.150 nan 0.000 0.499 250 G N 1.423 110.302 108.800 0.130 0.000 2.179 250 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 250 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 250 G C 0.269 175.132 174.900 -0.062 0.000 0.977 250 G CA 0.607 45.730 45.100 0.039 0.000 0.641 250 G HN 1.039 nan 8.290 nan 0.000 0.533 251 H N 0.002 119.121 119.070 0.081 0.000 2.676 251 H HA 0.686 5.242 4.556 0.000 0.000 0.352 251 H C 0.616 175.945 175.328 0.001 0.000 1.193 251 H CA 0.211 56.300 56.048 0.068 0.000 1.243 251 H CB 1.906 31.721 29.762 0.088 0.000 1.751 251 H HN 0.927 nan 8.280 nan 0.000 0.567 252 G N 0.342 109.191 108.800 0.083 0.000 2.315 252 G HA2 0.122 4.082 3.960 0.000 0.000 0.294 252 G HA3 0.122 4.082 3.960 0.000 0.000 0.294 252 G C -3.214 171.615 174.900 -0.118 0.000 1.300 252 G CA -1.085 44.002 45.100 -0.023 0.000 0.843 252 G HN 0.231 nan 8.290 nan 0.000 0.527 253 P HA 0.323 nan 4.420 nan 0.000 0.262 253 P C 0.613 177.585 177.300 -0.547 0.000 1.182 253 P CA 0.606 63.449 63.100 -0.429 0.000 0.761 253 P CB 0.721 32.205 31.700 -0.361 0.000 0.795 254 G N 2.036 110.172 108.800 -1.107 0.000 2.476 254 G HA2 0.478 4.438 3.960 0.000 0.000 0.269 254 G HA3 0.478 4.438 3.960 0.000 0.000 0.269 254 G C -1.011 173.687 174.900 -0.337 0.000 1.195 254 G CA -0.357 44.348 45.100 -0.659 0.000 0.843 254 G HN 0.362 nan 8.290 nan 0.000 0.545 255 V N 1.822 121.639 119.914 -0.162 0.000 2.483 255 V HA 0.284 4.404 4.120 0.000 0.000 0.297 255 V C -0.110 176.016 176.094 0.052 0.000 1.027 255 V CA -0.709 61.539 62.300 -0.086 0.000 0.855 255 V CB 1.704 33.435 31.823 -0.154 0.000 0.995 255 V HN 0.529 nan 8.190 nan 0.000 0.424 256 V N 5.901 125.845 119.914 0.050 0.000 2.406 256 V HA 0.287 4.408 4.120 0.000 0.000 0.272 256 V C 0.248 176.389 176.094 0.079 0.000 1.043 256 V CA -0.430 61.923 62.300 0.088 0.000 0.915 256 V CB 1.746 33.610 31.823 0.068 0.000 0.988 256 V HN 0.640 nan 8.190 nan 0.000 0.466 257 V N 7.071 127.048 119.914 0.104 0.000 2.572 257 V HA 0.146 4.266 4.120 0.000 0.000 0.291 257 V C 1.087 177.200 176.094 0.032 0.000 1.039 257 V CA 0.407 62.756 62.300 0.082 0.000 1.055 257 V CB 1.039 32.915 31.823 0.090 0.000 0.969 257 V HN 0.893 nan 8.190 nan 0.000 0.482 258 I N 1.578 122.164 120.570 0.026 0.000 4.181 258 I HA 0.488 4.658 4.170 0.000 0.000 0.331 258 I C 0.363 176.475 176.117 -0.008 0.000 1.312 258 I CA 0.389 61.694 61.300 0.007 0.000 1.146 258 I CB 0.493 38.517 38.000 0.040 0.000 1.074 258 I HN 0.585 nan 8.210 nan 0.000 0.402 259 M N 1.041 120.643 119.600 0.004 0.000 2.414 259 M HA 0.484 4.964 4.480 0.000 0.000 0.287 259 M C -1.712 174.579 176.300 -0.014 0.000 1.181 259 M CA -0.153 55.142 55.300 -0.008 0.000 0.933 259 M CB 2.512 35.137 32.600 0.042 0.000 1.732 259 M HN 0.019 nan 8.290 nan 0.000 0.486 260 T N 2.412 116.943 114.554 -0.038 0.000 2.923 260 T HA 0.923 5.273 4.350 0.000 0.000 0.311 260 T C -0.749 173.924 174.700 -0.045 0.000 1.183 260 T CA 0.466 62.545 62.100 -0.036 0.000 1.020 260 T CB 1.882 70.721 68.868 -0.049 0.000 1.165 260 T HN 1.162 nan 8.240 nan 0.000 0.482 261 G N 2.573 111.352 108.800 -0.035 0.000 2.392 261 G HA2 0.389 4.349 3.960 0.000 0.000 0.260 261 G HA3 0.389 4.349 3.960 0.000 0.000 0.260 261 G C -1.789 173.092 174.900 -0.031 0.000 1.226 261 G CA -0.538 44.542 45.100 -0.033 0.000 0.913 261 G HN 0.800 nan 8.290 nan 0.000 0.483 262 D N -0.326 120.056 120.400 -0.029 0.000 2.225 262 D HA 0.402 5.042 4.640 0.000 0.000 0.249 262 D C 1.694 177.970 176.300 -0.040 0.000 1.052 262 D CA 0.115 54.096 54.000 -0.031 0.000 0.909 262 D CB 1.482 42.269 40.800 -0.022 0.000 1.186 262 D HN 0.544 nan 8.370 nan 0.000 0.431 263 E N 1.035 121.210 120.200 -0.043 0.000 2.204 263 E HA -0.221 4.129 4.350 0.000 0.000 0.195 263 E C 1.329 177.897 176.600 -0.053 0.000 0.990 263 E CA 1.160 57.530 56.400 -0.049 0.000 0.821 263 E CB -0.170 29.504 29.700 -0.044 0.000 0.750 263 E HN 0.359 nan 8.360 nan 0.000 0.477 264 S N 0.498 116.173 115.700 -0.040 0.000 2.447 264 S HA -0.049 4.421 4.470 0.000 0.000 0.233 264 S C 1.710 176.283 174.600 -0.046 0.000 1.006 264 S CA 0.538 58.716 58.200 -0.036 0.000 0.957 264 S CB 0.071 63.259 63.200 -0.019 0.000 0.773 264 S HN 0.166 nan 8.310 nan 0.000 0.507 265 K N 0.441 120.810 120.400 -0.051 0.000 2.329 265 K HA 0.408 4.728 4.320 0.000 0.000 0.198 265 K C 0.389 176.919 176.600 -0.116 0.000 1.085 265 K CA 0.225 56.472 56.287 -0.066 0.000 0.961 265 K CB 0.227 32.704 32.500 -0.039 0.000 0.971 265 K HN 0.426 nan 8.250 nan 0.000 0.502 266 I N 2.657 123.164 120.570 -0.105 0.000 2.321 266 I HA 0.153 4.323 4.170 0.000 0.000 0.291 266 I C -0.822 175.214 176.117 -0.134 0.000 0.998 266 I CA -0.883 60.347 61.300 -0.117 0.000 1.227 266 I CB 1.063 39.018 38.000 -0.076 0.000 1.368 266 I HN -0.214 nan 8.210 nan 0.000 0.466 267 L N 9.427 130.533 121.223 -0.195 0.000 2.337 267 L HA 0.466 4.806 4.340 0.000 0.000 0.269 267 L C -2.350 174.439 176.870 -0.135 0.000 1.018 267 L CA -1.744 52.968 54.840 -0.214 0.000 0.876 267 L CB 0.733 42.531 42.059 -0.436 0.000 1.236 267 L HN 0.279 nan 8.230 nan 0.000 0.436 268 P HA 0.234 nan 4.420 nan 0.000 0.276 268 P C -0.804 176.484 177.300 -0.021 0.000 1.230 268 P CA -0.244 62.831 63.100 -0.042 0.000 0.776 268 P CB 0.741 32.418 31.700 -0.038 0.000 0.888 269 E N 0.930 121.131 120.200 0.001 0.000 2.216 269 E HA 0.159 4.509 4.350 0.000 0.000 0.260 269 E C -0.730 175.873 176.600 0.006 0.000 0.880 269 E CA -0.609 55.801 56.400 0.016 0.000 0.765 269 E CB 1.163 30.894 29.700 0.052 0.000 1.174 269 E HN 0.386 nan 8.360 nan 0.000 0.417 270 E N 3.409 123.609 120.200 -0.000 0.000 2.257 270 E HA 0.219 4.569 4.350 0.000 0.000 0.278 270 E C -0.505 176.093 176.600 -0.002 0.000 1.049 270 E CA -0.460 55.937 56.400 -0.005 0.000 0.876 270 E CB 0.568 30.262 29.700 -0.010 0.000 1.035 270 E HN 0.304 nan 8.360 nan 0.000 0.419 271 V N 1.726 121.638 119.914 -0.003 0.000 3.164 271 V HA 0.382 4.502 4.120 0.000 0.000 0.313 271 V C 0.965 177.056 176.094 -0.005 0.000 1.188 271 V CA -0.494 61.805 62.300 -0.002 0.000 1.058 271 V CB 1.727 33.551 31.823 0.001 0.000 1.110 271 V HN 0.784 nan 8.190 nan 0.000 0.453 272 E N 0.771 120.968 120.200 -0.006 0.000 2.122 272 E HA 0.002 4.352 4.350 0.000 0.000 0.190 272 E C 0.810 177.405 176.600 -0.010 0.000 0.977 272 E CA 0.493 56.887 56.400 -0.009 0.000 0.820 272 E CB 0.558 30.252 29.700 -0.010 0.000 0.770 272 E HN 0.686 nan 8.360 nan 0.000 0.462 273 R N 0.087 120.582 120.500 -0.009 0.000 2.575 273 R HA 0.565 4.906 4.340 0.000 0.000 0.293 273 R C -1.808 174.491 176.300 -0.002 0.000 0.983 273 R CA -0.155 55.937 56.100 -0.014 0.000 0.887 273 R CB 2.131 32.415 30.300 -0.027 0.000 1.184 273 R HN 0.100 nan 8.270 nan 0.000 0.445 274 A N 4.575 127.396 122.820 0.001 0.000 2.741 274 A HA 0.320 4.640 4.320 0.000 0.000 0.298 274 A C -1.643 175.955 177.584 0.024 0.000 1.153 274 A CA -0.721 51.335 52.037 0.031 0.000 0.816 274 A CB 0.767 19.786 19.000 0.031 0.000 1.396 274 A HN 0.677 nan 8.150 nan 0.000 0.407 275 N N 2.551 121.251 118.700 0.001 0.000 2.397 275 N HA 0.259 4.999 4.740 0.000 0.000 0.291 275 N C 0.816 176.278 175.510 -0.080 0.000 1.065 275 N CA -0.415 52.612 53.050 -0.039 0.000 0.884 275 N CB 1.745 40.185 38.487 -0.078 0.000 1.551 275 N HN 0.650 nan 8.380 nan 0.000 0.487 276 I N 1.094 121.666 120.570 0.002 0.000 2.756 276 I HA -0.134 4.037 4.170 0.000 0.000 0.262 276 I C 1.687 177.726 176.117 -0.131 0.000 1.225 276 I CA 1.155 62.487 61.300 0.053 0.000 1.472 276 I CB -0.193 37.843 38.000 0.060 0.000 1.094 276 I HN 0.386 nan 8.210 nan 0.000 0.454 277 S N 0.878 116.462 115.700 -0.193 0.000 2.419 277 S HA -0.177 4.293 4.470 0.000 0.000 0.233 277 S C 1.443 175.848 174.600 -0.324 0.000 1.016 277 S CA 1.203 59.255 58.200 -0.248 0.000 0.974 277 S CB -0.609 62.473 63.200 -0.197 0.000 0.786 277 S HN 0.495 nan 8.310 nan 0.000 0.492 278 D N 0.940 121.050 120.400 -0.483 0.000 2.263 278 D HA -0.050 4.590 4.640 0.000 0.000 0.208 278 D C 0.537 176.443 176.300 -0.655 0.000 0.971 278 D CA 1.017 54.644 54.000 -0.621 0.000 0.867 278 D CB -0.261 40.034 40.800 -0.843 0.000 0.929 278 D HN 0.681 nan 8.370 nan 0.000 0.492 279 Y N -0.292 119.919 120.300 -0.149 0.000 2.555 279 Y HA 0.318 4.868 4.550 0.000 0.000 0.259 279 Y C 0.515 176.242 175.900 -0.288 0.000 1.179 279 Y CA -0.632 57.363 58.100 -0.175 0.000 1.230 279 Y CB -0.072 38.297 38.460 -0.153 0.000 1.146 279 Y HN -0.148 nan 8.280 nan 0.000 0.526 280 L N 0.000 121.063 121.223 -0.267 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.546 54.840 -0.489 0.000 0.813 280 L CB 0.000 41.501 42.059 -0.930 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502