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_E 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 0.000 174.562 174.900 -0.563 0.000 0.946 -1 G CA 0.000 44.876 45.100 -0.373 0.000 0.502 0 H N -0.819 118.255 119.070 0.007 0.000 2.797 0 H HA 0.614 5.170 4.556 0.000 0.000 0.372 0 H C 0.301 175.658 175.328 0.049 0.000 1.168 0 H CA -0.849 55.207 56.048 0.013 0.000 1.163 0 H CB 1.840 31.610 29.762 0.014 0.000 1.778 0 H HN 0.414 nan 8.280 nan 0.000 0.551 1 M N 1.522 121.260 119.600 0.230 0.000 2.249 1 M HA 0.080 4.560 4.480 0.000 0.000 0.340 1 M C 0.344 176.752 176.300 0.179 0.000 1.166 1 M CA 0.573 55.996 55.300 0.206 0.000 1.115 1 M CB 0.419 33.174 32.600 0.258 0.000 1.606 1 M HN 0.353 nan 8.290 nan 0.000 0.448 2 R N 1.783 122.361 120.500 0.131 0.000 2.449 2 R HA 0.152 4.492 4.340 0.000 0.000 0.296 2 R C -0.024 176.324 176.300 0.080 0.000 1.047 2 R CA 0.369 56.523 56.100 0.090 0.000 1.018 2 R CB 0.350 30.681 30.300 0.051 0.000 0.962 2 R HN 0.767 nan 8.270 nan 0.000 0.428 3 T N -0.935 113.655 114.554 0.061 0.000 2.883 3 T HA 0.160 4.510 4.350 0.000 0.000 0.296 3 T C 0.405 175.118 174.700 0.020 0.000 1.117 3 T CA -1.121 60.995 62.100 0.027 0.000 1.006 3 T CB 1.383 70.251 68.868 0.001 0.000 1.191 3 T HN 0.584 nan 8.240 nan 0.000 0.508 4 N N 0.571 119.271 118.700 -0.000 0.000 2.375 4 N HA -0.005 4.735 4.740 0.000 0.000 0.220 4 N C 1.168 176.694 175.510 0.027 0.000 1.170 4 N CA -0.344 52.713 53.050 0.012 0.000 0.833 4 N CB -0.261 38.225 38.487 -0.000 0.000 1.069 4 N HN 0.933 nan 8.380 nan 0.000 0.479 5 K N -0.050 120.370 120.400 0.034 0.000 2.160 5 K HA -0.172 4.148 4.320 0.000 0.000 0.206 5 K C 0.296 177.007 176.600 0.186 0.000 1.047 5 K CA 1.502 57.838 56.287 0.080 0.000 0.930 5 K CB -0.102 32.444 32.500 0.078 0.000 0.720 5 K HN -0.090 nan 8.250 nan 0.000 0.450 6 D N 0.933 121.416 120.400 0.138 0.000 2.310 6 D HA -0.062 4.578 4.640 0.000 0.000 0.212 6 D C 1.346 177.711 176.300 0.108 0.000 0.965 6 D CA 0.871 54.948 54.000 0.127 0.000 0.879 6 D CB 0.077 40.926 40.800 0.083 0.000 0.921 6 D HN 0.345 nan 8.370 nan 0.000 0.510 7 R N -0.409 120.148 120.500 0.094 0.000 2.334 7 R HA 0.250 4.590 4.340 0.000 0.000 0.216 7 R C 0.366 176.722 176.300 0.093 0.000 0.905 7 R CA -0.150 55.995 56.100 0.075 0.000 1.064 7 R CB 0.430 30.759 30.300 0.048 0.000 1.046 7 R HN 0.083 nan 8.270 nan 0.000 0.508 8 L N 1.037 122.350 121.223 0.151 0.000 2.417 8 L HA 0.205 4.545 4.340 0.000 0.000 0.268 8 L C 0.105 177.108 176.870 0.222 0.000 1.158 8 L CA -0.566 54.385 54.840 0.184 0.000 0.819 8 L CB 1.052 43.246 42.059 0.225 0.000 1.112 8 L HN -0.182 nan 8.230 nan 0.000 0.458 9 V N 3.256 123.275 119.914 0.176 0.000 2.465 9 V HA 0.328 4.448 4.120 0.000 0.000 0.279 9 V C 0.254 176.466 176.094 0.197 0.000 1.045 9 V CA -0.490 61.891 62.300 0.136 0.000 0.938 9 V CB 1.364 33.236 31.823 0.082 0.000 0.986 9 V HN 0.664 nan 8.190 nan 0.000 0.467 10 R N 4.525 125.082 120.500 0.095 0.000 2.343 10 R HA 0.740 5.080 4.340 0.000 0.000 0.320 10 R C -1.307 175.006 176.300 0.022 0.000 0.956 10 R CA -0.455 55.673 56.100 0.046 0.000 0.836 10 R CB 1.272 31.439 30.300 -0.222 0.000 1.151 10 R HN 0.785 nan 8.270 nan 0.000 0.450 11 I N 2.386 122.987 120.570 0.051 0.000 2.802 11 I HA 0.241 4.411 4.170 0.000 0.000 0.298 11 I C -0.614 175.523 176.117 0.034 0.000 1.176 11 I CA -0.658 60.663 61.300 0.034 0.000 1.025 11 I CB 2.504 40.530 38.000 0.043 0.000 1.243 11 I HN 0.779 nan 8.210 nan 0.000 0.424 12 S N 5.863 121.575 115.700 0.019 0.000 2.488 12 S HA 0.440 4.910 4.470 0.000 0.000 0.278 12 S C -0.645 173.970 174.600 0.025 0.000 1.259 12 S CA -0.526 57.684 58.200 0.018 0.000 1.061 12 S CB 0.741 63.947 63.200 0.009 0.000 0.910 12 S HN 0.355 nan 8.310 nan 0.000 0.491 13 V N 4.870 124.802 119.914 0.031 0.000 2.409 13 V HA 0.517 4.637 4.120 0.000 0.000 0.291 13 V C 0.123 176.234 176.094 0.028 0.000 1.020 13 V CA -0.717 61.602 62.300 0.032 0.000 0.848 13 V CB 1.498 33.346 31.823 0.041 0.000 0.990 13 V HN 0.955 nan 8.190 nan 0.000 0.430 14 V N 2.715 122.643 119.914 0.023 0.000 2.630 14 V HA 1.122 5.242 4.120 0.000 0.000 0.305 14 V C 0.284 176.389 176.094 0.019 0.000 1.046 14 V CA 0.123 62.434 62.300 0.019 0.000 0.934 14 V CB 1.326 33.156 31.823 0.013 0.000 1.003 14 V HN 0.947 nan 8.190 nan 0.000 0.451 15 G N 2.721 111.531 108.800 0.016 0.000 2.846 15 G HA2 0.754 4.714 3.960 0.000 0.000 0.299 15 G HA3 0.754 4.714 3.960 0.000 0.000 0.299 15 G C -1.238 173.663 174.900 0.001 0.000 1.242 15 G CA -0.152 44.954 45.100 0.010 0.000 0.800 15 G HN 1.205 nan 8.290 nan 0.000 0.538 16 E N -1.157 119.036 120.200 -0.011 0.000 2.413 16 E HA 0.538 4.888 4.350 0.000 0.000 0.277 16 E C -1.064 175.510 176.600 -0.043 0.000 0.958 16 E CA -0.984 55.404 56.400 -0.021 0.000 0.779 16 E CB 2.119 31.807 29.700 -0.020 0.000 1.278 16 E HN 0.406 nan 8.360 nan 0.000 0.456 17 I N 1.752 122.295 120.570 -0.045 0.000 2.668 17 I HA 0.127 4.297 4.170 0.000 0.000 0.285 17 I C 0.467 176.527 176.117 -0.095 0.000 1.168 17 I CA 0.065 61.323 61.300 -0.069 0.000 1.424 17 I CB 0.529 38.493 38.000 -0.060 0.000 1.377 17 I HN 0.616 nan 8.210 nan 0.000 0.560 18 A N 9.866 132.589 122.820 -0.163 0.000 2.354 18 A HA 0.538 4.858 4.320 0.000 0.000 0.269 18 A C -2.155 175.363 177.584 -0.109 0.000 1.109 18 A CA -1.338 50.591 52.037 -0.180 0.000 0.800 18 A CB -0.092 18.633 19.000 -0.459 0.000 1.045 18 A HN 0.474 nan 8.150 nan 0.000 0.489 19 P HA 0.252 nan 4.420 nan 0.000 0.272 19 P C -0.093 177.203 177.300 -0.007 0.000 1.240 19 P CA -0.019 63.067 63.100 -0.023 0.000 0.791 19 P CB 0.534 32.231 31.700 -0.005 0.000 0.978 20 A N 2.403 125.221 122.820 -0.003 0.000 2.546 20 A HA 0.076 4.396 4.320 0.000 0.000 0.243 20 A C 0.340 177.935 177.584 0.019 0.000 1.063 20 A CA 0.516 52.560 52.037 0.011 0.000 0.757 20 A CB -0.676 18.328 19.000 0.007 0.000 0.991 20 A HN 0.432 nan 8.150 nan 0.000 0.503 21 K N 1.771 122.189 120.400 0.029 0.000 2.259 21 K HA 0.721 5.041 4.320 0.000 0.000 0.252 21 K C -1.008 175.584 176.600 -0.012 0.000 0.936 21 K CA -0.190 56.104 56.287 0.012 0.000 0.810 21 K CB 2.014 34.527 32.500 0.021 0.000 1.143 21 K HN 0.791 nan 8.250 nan 0.000 0.427 22 M N 2.235 121.822 119.600 -0.021 0.000 2.284 22 M HA 0.320 4.801 4.480 0.000 0.000 0.281 22 M C 0.170 176.450 176.300 -0.032 0.000 1.083 22 M CA -0.551 54.730 55.300 -0.031 0.000 0.965 22 M CB 2.325 34.907 32.600 -0.030 0.000 1.717 22 M HN 0.443 nan 8.290 nan 0.000 0.479 23 R N 0.287 120.765 120.500 -0.037 0.000 2.240 23 R HA 0.174 4.514 4.340 0.000 0.000 0.203 23 R C 0.494 176.785 176.300 -0.015 0.000 1.011 23 R CA 0.398 56.481 56.100 -0.028 0.000 1.007 23 R CB 0.473 30.752 30.300 -0.035 0.000 0.911 23 R HN 0.596 nan 8.270 nan 0.000 0.468 24 S N -1.230 114.461 115.700 -0.015 0.000 2.550 24 S HA 0.295 4.765 4.470 0.000 0.000 0.270 24 S C -2.265 172.302 174.600 -0.055 0.000 1.145 24 S CA -1.563 56.632 58.200 -0.008 0.000 0.852 24 S CB 1.734 64.965 63.200 0.051 0.000 1.119 24 S HN -0.168 nan 8.310 nan 0.000 0.465 25 P HA 0.038 nan 4.420 nan 0.000 0.221 25 P C -0.322 176.824 177.300 -0.258 0.000 1.150 25 P CA 0.957 63.901 63.100 -0.260 0.000 0.800 25 P CB -0.153 31.276 31.700 -0.452 0.000 0.787 26 Y N -0.066 120.237 120.300 0.005 0.000 2.310 26 Y HA 0.353 4.903 4.550 0.000 0.000 0.326 26 Y C 1.040 176.943 175.900 0.005 0.000 1.151 26 Y CA -0.577 57.528 58.100 0.008 0.000 1.195 26 Y CB 0.957 39.422 38.460 0.009 0.000 1.210 26 Y HN -0.250 nan 8.280 nan 0.000 0.483 27 S N 1.760 117.575 115.700 0.191 0.000 2.451 27 S HA 0.557 5.027 4.470 0.000 0.000 0.301 27 S C -0.789 173.872 174.600 0.101 0.000 1.116 27 S CA -0.839 57.428 58.200 0.112 0.000 1.093 27 S CB 1.136 64.388 63.200 0.088 0.000 1.017 27 S HN 0.341 nan 8.310 nan 0.000 0.482 28 V N 3.801 123.755 119.914 0.066 0.000 2.407 28 V HA 0.404 4.525 4.120 0.000 0.000 0.278 28 V C 0.938 177.062 176.094 0.049 0.000 1.037 28 V CA -0.706 61.620 62.300 0.044 0.000 0.900 28 V CB 1.072 32.914 31.823 0.032 0.000 0.983 28 V HN 1.032 nan 8.190 nan 0.000 0.459 29 T N 0.648 115.228 114.554 0.043 0.000 2.824 29 T HA 0.163 4.513 4.350 0.000 0.000 0.277 29 T C 1.451 176.182 174.700 0.051 0.000 0.975 29 T CA 0.247 62.377 62.100 0.051 0.000 0.966 29 T CB 1.220 70.115 68.868 0.045 0.000 1.054 29 T HN 0.825 nan 8.240 nan 0.000 0.533 30 T N -1.775 112.814 114.554 0.057 0.000 2.962 30 T HA -0.024 4.326 4.350 0.000 0.000 0.270 30 T C 1.228 175.951 174.700 0.039 0.000 1.088 30 T CA 0.868 63.001 62.100 0.055 0.000 1.127 30 T CB -0.486 68.419 68.868 0.061 0.000 0.883 30 T HN 0.631 nan 8.240 nan 0.000 0.493 31 E N 1.270 121.490 120.200 0.032 0.000 2.502 31 E HA 0.341 4.691 4.350 0.000 0.000 0.194 31 E C 1.511 178.119 176.600 0.013 0.000 1.062 31 E CA 0.457 56.870 56.400 0.021 0.000 0.867 31 E CB -0.669 29.042 29.700 0.019 0.000 0.888 31 E HN 0.677 nan 8.360 nan 0.000 0.510 32 G N 1.189 109.997 108.800 0.014 0.000 2.198 32 G HA2 -0.290 3.671 3.960 0.000 0.000 0.257 32 G HA3 -0.290 3.671 3.960 0.000 0.000 0.257 32 G C 0.448 175.339 174.900 -0.014 0.000 1.042 32 G CA 0.688 45.788 45.100 0.002 0.000 0.791 32 G HN 0.411 nan 8.290 nan 0.000 0.502 33 T N -3.075 111.473 114.554 -0.010 0.000 2.949 33 T HA 0.849 5.199 4.350 0.000 0.000 0.287 33 T C 0.191 174.872 174.700 -0.032 0.000 1.034 33 T CA -0.278 61.806 62.100 -0.027 0.000 1.018 33 T CB 2.587 71.449 68.868 -0.010 0.000 1.135 33 T HN 1.632 nan 8.240 nan 0.000 0.532 34 V N -1.034 118.841 119.914 -0.065 0.000 2.628 34 V HA 0.849 4.969 4.120 0.000 0.000 0.306 34 V C -0.708 175.430 176.094 0.072 0.000 1.045 34 V CA -1.262 61.008 62.300 -0.049 0.000 0.905 34 V CB 1.407 33.021 31.823 -0.348 0.000 0.997 34 V HN 1.034 nan 8.190 nan 0.000 0.436 35 R N 2.328 122.929 120.500 0.168 0.000 2.686 35 R HA 0.720 5.061 4.340 0.000 0.000 0.283 35 R C -1.583 174.846 176.300 0.215 0.000 0.978 35 R CA -0.848 55.357 56.100 0.174 0.000 0.897 35 R CB 2.698 33.065 30.300 0.111 0.000 1.192 35 R HN 0.668 nan 8.270 nan 0.000 0.457 36 V N 5.427 125.438 119.914 0.162 0.000 2.320 36 V HA 0.376 4.496 4.120 0.000 0.000 0.265 36 V C 0.169 176.293 176.094 0.050 0.000 1.048 36 V CA -0.239 62.097 62.300 0.060 0.000 0.865 36 V CB 0.006 31.818 31.823 -0.018 0.000 1.043 36 V HN 0.592 nan 8.190 nan 0.000 0.474 37 I N 2.741 123.340 120.570 0.048 0.000 2.894 37 I HA 0.730 4.900 4.170 0.000 0.000 0.302 37 I C -2.892 173.250 176.117 0.040 0.000 1.188 37 I CA -2.811 58.521 61.300 0.054 0.000 1.014 37 I CB 2.346 40.392 38.000 0.076 0.000 1.242 37 I HN 0.253 nan 8.210 nan 0.000 0.430 38 P HA 0.230 nan 4.420 nan 0.000 0.268 38 P C -0.275 177.044 177.300 0.032 0.000 1.208 38 P CA -0.154 62.964 63.100 0.030 0.000 0.777 38 P CB 1.025 32.744 31.700 0.032 0.000 0.875 39 V N 0.883 120.809 119.914 0.021 0.000 6.972 39 V HA 0.368 4.488 4.120 0.000 0.000 0.271 39 V C 0.428 176.536 176.094 0.023 0.000 1.690 39 V CA -0.469 61.846 62.300 0.026 0.000 0.593 39 V CB -0.538 31.290 31.823 0.008 0.000 1.625 39 V HN 0.359 nan 8.190 nan 0.000 0.356 40 L N -0.214 121.024 121.223 0.025 0.000 2.397 40 L HA 1.054 5.394 4.340 0.000 0.000 0.266 40 L C 0.443 177.368 176.870 0.092 0.000 1.040 40 L CA 0.285 55.163 54.840 0.063 0.000 0.800 40 L CB 0.046 42.150 42.059 0.074 0.000 1.324 40 L HN 1.180 nan 8.230 nan 0.000 0.469 41 G N -2.034 106.869 108.800 0.172 0.000 2.728 41 G HA2 0.427 4.387 3.960 0.000 0.000 0.294 41 G HA3 0.427 4.387 3.960 0.000 0.000 0.294 41 G C 0.175 175.063 174.900 -0.021 0.000 1.342 41 G CA -0.321 44.844 45.100 0.109 0.000 0.866 41 G HN 2.625 nan 8.290 nan 0.000 0.534 42 G N -1.856 106.897 108.800 -0.078 0.000 2.782 42 G HA2 0.211 4.172 3.960 0.000 0.000 0.228 42 G HA3 0.211 4.172 3.960 0.000 0.000 0.228 42 G C -0.126 174.680 174.900 -0.156 0.000 1.372 42 G CA 0.116 45.155 45.100 -0.101 0.000 0.862 42 G HN 1.770 nan 8.290 nan 0.000 0.547 43 I N 1.173 121.602 120.570 -0.234 0.000 2.301 43 I HA 0.342 4.512 4.170 0.000 0.000 0.292 43 I C 0.751 176.519 176.117 -0.583 0.000 1.046 43 I CA -0.095 60.953 61.300 -0.420 0.000 1.282 43 I CB 1.318 38.984 38.000 -0.558 0.000 1.409 43 I HN 0.426 nan 8.210 nan 0.000 0.484 44 T N 6.246 120.561 114.554 -0.398 0.000 2.738 44 T HA 0.206 4.556 4.350 0.000 0.000 0.298 44 T C 0.729 175.252 174.700 -0.296 0.000 0.962 44 T CA -0.113 61.808 62.100 -0.298 0.000 0.972 44 T CB 0.331 69.082 68.868 -0.197 0.000 0.928 44 T HN 0.326 nan 8.240 nan 0.000 0.474 45 Y N 2.156 122.423 120.300 -0.055 0.000 2.457 45 Y HA 0.021 4.571 4.550 0.000 0.000 0.292 45 Y C 2.135 178.014 175.900 -0.035 0.000 1.125 45 Y CA 0.346 58.426 58.100 -0.034 0.000 1.254 45 Y CB 0.163 38.612 38.460 -0.018 0.000 1.012 45 Y HN 0.597 nan 8.280 nan 0.000 0.555 46 N N -1.172 117.557 118.700 0.047 0.000 2.241 46 N HA 0.123 4.863 4.740 0.000 0.000 0.238 46 N C -1.095 174.333 175.510 -0.137 0.000 1.244 46 N CA 0.187 53.254 53.050 0.029 0.000 0.880 46 N CB 0.081 38.628 38.487 0.099 0.000 1.179 46 N HN -0.028 nan 8.380 nan 0.000 0.513 47 V N 1.499 121.250 119.914 -0.271 0.000 2.483 47 V HA 0.485 4.605 4.120 0.000 0.000 0.297 47 V C -0.343 175.653 176.094 -0.164 0.000 1.027 47 V CA -0.733 61.309 62.300 -0.430 0.000 0.855 47 V CB 1.716 33.047 31.823 -0.819 0.000 0.995 47 V HN 0.385 nan 8.190 nan 0.000 0.424 48 K N 2.780 123.159 120.400 -0.034 0.000 2.509 48 K HA 0.761 5.082 4.320 0.000 0.000 0.266 48 K C -0.970 175.667 176.600 0.062 0.000 0.987 48 K CA -0.925 55.391 56.287 0.047 0.000 0.868 48 K CB 2.319 34.890 32.500 0.118 0.000 1.421 48 K HN 0.294 nan 8.250 nan 0.000 0.444 49 V N 1.458 121.417 119.914 0.074 0.000 2.644 49 V HA 0.235 4.355 4.120 0.000 0.000 0.305 49 V C 1.086 177.179 176.094 -0.002 0.000 1.053 49 V CA 2.592 64.902 62.300 0.016 0.000 1.186 49 V CB -0.206 31.596 31.823 -0.034 0.000 0.895 49 V HN 1.128 nan 8.190 nan 0.000 0.490 50 G N 4.437 113.237 108.800 -0.001 0.000 2.254 50 G HA2 -0.183 3.777 3.960 0.000 0.000 0.225 50 G HA3 -0.183 3.777 3.960 0.000 0.000 0.225 50 G C 0.010 174.944 174.900 0.056 0.000 1.003 50 G CA 0.159 45.260 45.100 0.002 0.000 0.622 50 G HN 0.744 nan 8.290 nan 0.000 0.507 51 D N 0.760 121.226 120.400 0.110 0.000 2.358 51 D HA 0.506 5.146 4.640 0.000 0.000 0.244 51 D C 0.788 177.211 176.300 0.205 0.000 1.163 51 D CA 0.467 54.588 54.000 0.201 0.000 0.945 51 D CB 1.280 42.286 40.800 0.345 0.000 1.152 51 D HN 0.191 nan 8.370 nan 0.000 0.451 52 S N -0.258 115.578 115.700 0.227 0.000 2.558 52 S HA 0.164 4.635 4.470 0.000 0.000 0.288 52 S C 1.048 175.831 174.600 0.305 0.000 1.318 52 S CA -0.096 58.226 58.200 0.204 0.000 1.056 52 S CB 0.658 63.924 63.200 0.110 0.000 0.853 52 S HN 0.433 nan 8.310 nan 0.000 0.505 53 A N 4.476 127.398 122.820 0.171 0.000 2.119 53 A HA 0.216 4.536 4.320 0.000 0.000 0.216 53 A C 0.179 177.702 177.584 -0.102 0.000 1.152 53 A CA 0.690 52.734 52.037 0.012 0.000 0.708 53 A CB -0.215 18.675 19.000 -0.184 0.000 0.805 53 A HN 0.813 nan 8.150 nan 0.000 0.460 54 Y N -2.423 117.945 120.300 0.114 0.000 2.602 54 Y HA 0.504 5.055 4.550 0.000 0.000 0.330 54 Y C 1.485 177.325 175.900 -0.100 0.000 1.114 54 Y CA -0.083 58.040 58.100 0.038 0.000 1.182 54 Y CB 1.392 39.846 38.460 -0.011 0.000 1.305 54 Y HN 0.244 nan 8.280 nan 0.000 0.502 55 G N -0.563 108.282 108.800 0.074 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 -0.581 174.144 174.900 -0.291 0.000 0.977 55 G CA -0.338 44.673 45.100 -0.148 0.000 0.641 55 G HN 0.541 nan 8.290 nan 0.000 0.533 56 W N 0.286 121.616 121.300 0.050 0.000 2.376 56 W HA 0.667 5.327 4.660 0.000 0.000 0.322 56 W C 0.677 177.219 176.519 0.037 0.000 1.160 56 W CA -0.413 56.954 57.345 0.037 0.000 1.218 56 W CB 1.269 30.744 29.460 0.025 0.000 1.205 56 W HN 0.441 nan 8.180 nan 0.000 0.559 57 A N 3.268 126.256 122.820 0.280 0.000 3.026 57 A HA 0.589 4.910 4.320 0.000 0.000 0.272 57 A C 0.326 178.017 177.584 0.178 0.000 1.782 57 A CA 0.412 52.557 52.037 0.181 0.000 1.451 57 A CB -1.004 18.077 19.000 0.135 0.000 1.081 57 A HN 0.751 nan 8.150 nan 0.000 0.611 58 G N -0.217 108.686 108.800 0.173 0.000 2.559 58 G HA2 0.495 4.456 3.960 0.000 0.000 0.291 58 G HA3 0.495 4.456 3.960 0.000 0.000 0.291 58 G C -2.062 172.900 174.900 0.103 0.000 1.424 58 G CA -0.426 44.749 45.100 0.124 0.000 0.786 58 G HN 0.394 nan 8.290 nan 0.000 0.485 59 D N -2.062 118.387 120.400 0.082 0.000 2.787 59 D HA 0.512 5.153 4.640 0.000 0.000 0.246 59 D C 0.089 176.455 176.300 0.110 0.000 1.150 59 D CA -0.436 53.615 54.000 0.085 0.000 0.864 59 D CB 0.866 41.736 40.800 0.118 0.000 1.481 59 D HN 0.678 nan 8.370 nan 0.000 0.509 60 H N 0.715 119.748 119.070 -0.061 0.000 2.741 60 H HA -0.145 4.411 4.556 0.000 0.000 0.305 60 H C -0.398 174.828 175.328 -0.171 0.000 1.169 60 H CA 0.660 56.571 56.048 -0.228 0.000 1.144 60 H CB -1.302 28.311 29.762 -0.248 0.000 1.397 60 H HN 0.105 nan 8.280 nan 0.000 0.409 61 V N 0.890 120.802 119.914 -0.004 0.000 2.521 61 V HA 0.014 4.135 4.120 0.000 0.000 0.286 61 V C 0.971 177.045 176.094 -0.033 0.000 1.034 61 V CA 0.304 62.580 62.300 -0.041 0.000 1.045 61 V CB 1.070 32.820 31.823 -0.122 0.000 0.974 61 V HN 0.341 nan 8.190 nan 0.000 0.480 62 E N 7.300 127.492 120.200 -0.014 0.000 2.134 62 E HA 0.317 4.667 4.350 0.000 0.000 0.278 62 E C -2.428 174.150 176.600 -0.037 0.000 0.959 62 E CA -1.875 54.541 56.400 0.027 0.000 0.783 62 E CB 1.258 31.019 29.700 0.102 0.000 1.095 62 E HN 0.507 nan 8.360 nan 0.000 0.399 63 P HA -0.006 nan 4.420 nan 0.000 0.269 63 P C 0.747 178.026 177.300 -0.034 0.000 1.209 63 P CA 0.502 63.564 63.100 -0.063 0.000 0.776 63 P CB 0.892 32.580 31.700 -0.020 0.000 0.876 64 G N 1.832 110.600 108.800 -0.054 0.000 2.550 64 G HA2 -0.226 3.735 3.960 0.000 0.000 0.277 64 G HA3 -0.226 3.735 3.960 0.000 0.000 0.277 64 G C -0.761 174.101 174.900 -0.063 0.000 1.190 64 G CA 0.043 45.117 45.100 -0.042 0.000 0.971 64 G HN 0.571 nan 8.290 nan 0.000 0.559 65 V N 1.317 121.226 119.914 -0.009 0.000 2.347 65 V HA 0.568 4.689 4.120 0.000 0.000 0.280 65 V C 0.422 176.505 176.094 -0.019 0.000 1.021 65 V CA 0.076 62.375 62.300 -0.002 0.000 0.847 65 V CB 1.331 33.240 31.823 0.144 0.000 0.990 65 V HN 0.835 nan 8.190 nan 0.000 0.444 66 S N 4.230 119.884 115.700 -0.077 0.000 2.489 66 S HA 0.516 4.986 4.470 0.000 0.000 0.277 66 S C -0.169 174.297 174.600 -0.223 0.000 1.230 66 S CA -0.458 57.654 58.200 -0.146 0.000 1.053 66 S CB 1.351 64.418 63.200 -0.221 0.000 0.955 66 S HN 0.475 nan 8.310 nan 0.000 0.488 67 V N 5.611 125.419 119.914 -0.176 0.000 2.409 67 V HA 0.470 4.590 4.120 0.000 0.000 0.291 67 V C 0.141 176.158 176.094 -0.128 0.000 1.020 67 V CA -0.650 61.577 62.300 -0.122 0.000 0.848 67 V CB 1.096 32.908 31.823 -0.019 0.000 0.990 67 V HN 0.950 nan 8.190 nan 0.000 0.430 68 M N 3.702 123.228 119.600 -0.124 0.000 2.762 68 M HA 0.961 5.442 4.480 0.000 0.000 0.306 68 M C 0.057 176.368 176.300 0.018 0.000 1.223 68 M CA -0.622 54.681 55.300 0.005 0.000 0.896 68 M CB 1.787 34.409 32.600 0.037 0.000 1.684 68 M HN 0.515 nan 8.290 nan 0.000 0.491 69 A N 0.999 123.845 122.820 0.043 0.000 2.425 69 A HA 0.309 4.629 4.320 0.000 0.000 0.242 69 A C 0.881 178.475 177.584 0.017 0.000 1.077 69 A CA -0.430 51.623 52.037 0.027 0.000 0.781 69 A CB 0.210 19.228 19.000 0.030 0.000 1.020 69 A HN 1.012 nan 8.150 nan 0.000 0.494 70 R N 0.111 120.617 120.500 0.011 0.000 2.120 70 R HA -0.077 4.263 4.340 0.000 0.000 0.234 70 R C 0.515 176.820 176.300 0.007 0.000 1.123 70 R CA 1.772 57.876 56.100 0.006 0.000 0.975 70 R CB -0.188 30.115 30.300 0.005 0.000 0.866 70 R HN 0.859 nan 8.270 nan 0.000 0.446 71 R N -1.842 118.664 120.500 0.010 0.000 2.728 71 R HA 0.219 4.559 4.340 0.000 0.000 0.274 71 R C -0.286 176.020 176.300 0.009 0.000 1.030 71 R CA -0.870 55.234 56.100 0.008 0.000 0.876 71 R CB 0.743 31.046 30.300 0.005 0.000 1.259 71 R HN -0.289 nan 8.270 nan 0.000 0.468 72 K N 0.646 121.049 120.400 0.007 0.000 2.103 72 K HA -0.172 4.148 4.320 0.000 0.000 0.207 72 K C 0.858 177.462 176.600 0.007 0.000 1.048 72 K CA 2.337 58.627 56.287 0.005 0.000 0.930 72 K CB 0.021 32.522 32.500 0.002 0.000 0.716 72 K HN 0.610 nan 8.250 nan 0.000 0.444 73 E N 0.385 120.588 120.200 0.006 0.000 2.265 73 E HA -0.147 4.204 4.350 0.000 0.000 0.196 73 E C 1.029 177.635 176.600 0.010 0.000 0.996 73 E CA 1.064 57.468 56.400 0.007 0.000 0.832 73 E CB 0.144 29.847 29.700 0.006 0.000 0.756 73 E HN 0.381 nan 8.360 nan 0.000 0.491 74 E N 0.068 120.275 120.200 0.012 0.000 2.479 74 E HA -0.006 4.344 4.350 0.000 0.000 0.193 74 E C 1.102 177.714 176.600 0.019 0.000 1.049 74 E CA -0.055 56.354 56.400 0.015 0.000 0.870 74 E CB 0.272 29.981 29.700 0.015 0.000 0.944 74 E HN 0.302 nan 8.360 nan 0.000 0.492 75 E N 0.477 120.688 120.200 0.018 0.000 2.046 75 E HA -0.120 4.230 4.350 0.000 0.000 0.190 75 E C 1.887 178.500 176.600 0.022 0.000 0.982 75 E CA 0.669 57.082 56.400 0.022 0.000 0.800 75 E CB 0.107 29.816 29.700 0.015 0.000 0.756 75 E HN 0.264 nan 8.360 nan 0.000 0.449 76 I N 1.728 122.308 120.570 0.017 0.000 2.163 76 I HA -0.211 3.959 4.170 0.000 0.000 0.243 76 I C -0.685 175.445 176.117 0.022 0.000 1.085 76 I CA 1.097 62.408 61.300 0.018 0.000 1.347 76 I CB -1.156 36.852 38.000 0.014 0.000 1.044 76 I HN 0.129 nan 8.210 nan 0.000 0.408 77 P HA -0.168 nan 4.420 nan 0.000 0.217 77 P C 1.913 179.232 177.300 0.032 0.000 1.151 77 P CA 1.192 64.308 63.100 0.026 0.000 0.828 77 P CB -0.074 31.640 31.700 0.024 0.000 0.788 78 L N -0.672 120.571 121.223 0.033 0.000 1.990 78 L HA -0.163 4.178 4.340 0.000 0.000 0.213 78 L C 2.371 179.268 176.870 0.046 0.000 1.072 78 L CA 2.283 57.148 54.840 0.040 0.000 0.755 78 L CB -1.339 40.746 42.059 0.043 0.000 0.889 78 L HN -0.157 nan 8.230 nan 0.000 0.432 79 M N -1.607 118.019 119.600 0.044 0.000 2.254 79 M HA -0.066 4.414 4.480 0.000 0.000 0.265 79 M C 2.100 178.425 176.300 0.041 0.000 1.066 79 M CA 1.597 56.926 55.300 0.048 0.000 1.123 79 M CB -1.526 31.099 32.600 0.042 0.000 1.388 79 M HN 0.293 nan 8.290 nan 0.000 0.425 80 T N 0.898 115.471 114.554 0.033 0.000 2.852 80 T HA 0.085 4.435 4.350 0.000 0.000 0.256 80 T C 2.018 176.733 174.700 0.026 0.000 1.038 80 T CA 0.838 62.953 62.100 0.026 0.000 1.141 80 T CB -0.087 68.794 68.868 0.022 0.000 0.869 80 T HN 0.276 nan 8.240 nan 0.000 0.439 81 L N 0.957 122.200 121.223 0.033 0.000 2.270 81 L HA 0.135 4.475 4.340 0.000 0.000 0.210 81 L C 0.859 177.758 176.870 0.047 0.000 1.104 81 L CA 0.201 55.064 54.840 0.039 0.000 0.804 81 L CB -0.270 41.817 42.059 0.047 0.000 0.937 81 L HN 0.074 nan 8.230 nan 0.000 0.450 82 S N -0.312 115.418 115.700 0.049 0.000 2.510 82 S HA 0.187 4.657 4.470 0.000 0.000 0.279 82 S C -0.160 174.470 174.600 0.049 0.000 1.284 82 S CA -0.489 57.746 58.200 0.058 0.000 1.059 82 S CB 0.664 63.900 63.200 0.059 0.000 0.901 82 S HN 0.182 nan 8.310 nan 0.000 0.491 83 C N 3.528 122.860 119.300 0.054 0.000 2.493 83 C HA 0.492 4.952 4.460 0.000 0.000 0.326 83 C C 0.576 175.599 174.990 0.055 0.000 1.200 83 C CA -1.065 57.972 59.018 0.032 0.000 1.739 83 C CB 0.374 28.107 27.740 -0.012 0.000 2.300 83 C HN 0.802 nan 8.230 nan 0.000 0.500 84 I N 2.986 123.583 120.570 0.045 0.000 2.742 84 I HA 0.300 4.470 4.170 0.000 0.000 0.287 84 I C 1.394 177.555 176.117 0.074 0.000 1.186 84 I CA 2.039 63.375 61.300 0.059 0.000 1.417 84 I CB -0.065 37.962 38.000 0.046 0.000 1.377 84 I HN 1.108 nan 8.210 nan 0.000 0.556 85 G N 4.232 113.104 108.800 0.121 0.000 2.238 85 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 85 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 85 G C 0.232 175.309 174.900 0.294 0.000 0.996 85 G CA -0.318 44.887 45.100 0.175 0.000 0.632 85 G HN 0.649 nan 8.290 nan 0.000 0.503 86 N N 1.422 120.253 118.700 0.219 0.000 2.395 86 N HA 0.320 5.060 4.740 0.000 0.000 0.246 86 N C 0.223 175.839 175.510 0.177 0.000 1.246 86 N CA 0.320 53.505 53.050 0.225 0.000 0.879 86 N CB 0.507 39.097 38.487 0.172 0.000 1.098 86 N HN 0.530 nan 8.380 nan 0.000 0.444 87 E N 1.321 121.587 120.200 0.109 0.000 2.384 87 E HA 0.106 4.456 4.350 0.000 0.000 0.266 87 E C -1.154 175.400 176.600 -0.077 0.000 1.012 87 E CA -0.264 56.086 56.400 -0.084 0.000 0.901 87 E CB 0.603 30.265 29.700 -0.062 0.000 0.967 87 E HN 0.159 nan 8.360 nan 0.000 0.435 88 V N 6.017 125.837 119.914 -0.157 0.000 2.656 88 V HA 0.439 4.559 4.120 0.000 0.000 0.307 88 V C -0.316 175.782 176.094 0.006 0.000 1.051 88 V CA -0.715 61.547 62.300 -0.063 0.000 0.893 88 V CB 1.616 33.379 31.823 -0.101 0.000 0.999 88 V HN 0.558 nan 8.190 nan 0.000 0.426 89 I N 3.789 124.392 120.570 0.056 0.000 2.498 89 I HA 0.470 4.641 4.170 0.000 0.000 0.290 89 I C -0.371 175.789 176.117 0.071 0.000 1.032 89 I CA -0.900 60.439 61.300 0.066 0.000 1.073 89 I CB 2.206 40.213 38.000 0.012 0.000 1.251 89 I HN 0.275 nan 8.210 nan 0.000 0.426 90 V N 6.701 126.639 119.914 0.040 0.000 2.488 90 V HA 0.201 4.321 4.120 0.000 0.000 0.277 90 V C 0.771 176.845 176.094 -0.034 0.000 1.046 90 V CA -0.074 62.205 62.300 -0.035 0.000 0.986 90 V CB 1.265 32.983 31.823 -0.175 0.000 0.989 90 V HN 0.712 nan 8.190 nan 0.000 0.475 91 M N 3.394 122.978 119.600 -0.027 0.000 2.306 91 M HA 0.241 4.721 4.480 0.000 0.000 0.292 91 M C 0.375 176.659 176.300 -0.027 0.000 1.018 91 M CA 0.239 55.526 55.300 -0.022 0.000 1.007 91 M CB 0.407 33.001 32.600 -0.010 0.000 1.510 91 M HN 0.829 nan 8.290 nan 0.000 0.537 92 S N -1.393 114.285 115.700 -0.037 0.000 2.625 92 S HA 0.875 5.345 4.470 0.000 0.000 0.271 92 S C 0.070 174.640 174.600 -0.050 0.000 1.161 92 S CA 0.000 58.178 58.200 -0.037 0.000 0.820 92 S CB 1.975 65.157 63.200 -0.029 0.000 1.137 92 S HN 0.603 nan 8.310 nan 0.000 0.470 93 G N 1.077 109.851 108.800 -0.044 0.000 2.698 93 G HA2 -0.108 3.853 3.960 0.000 0.000 0.225 93 G HA3 -0.108 3.853 3.960 0.000 0.000 0.225 93 G C -0.241 174.627 174.900 -0.053 0.000 1.345 93 G CA 0.201 45.272 45.100 -0.049 0.000 0.871 93 G HN 0.763 nan 8.290 nan 0.000 0.540 94 D N 0.176 120.544 120.400 -0.054 0.000 2.310 94 D HA 0.139 4.779 4.640 0.000 0.000 0.212 94 D C 2.235 178.495 176.300 -0.067 0.000 0.965 94 D CA 1.581 55.550 54.000 -0.052 0.000 0.879 94 D CB -0.147 40.627 40.800 -0.043 0.000 0.921 94 D HN 0.945 nan 8.370 nan 0.000 0.510 95 A N 0.347 123.108 122.820 -0.098 0.000 2.423 95 A HA 0.049 4.369 4.320 0.000 0.000 0.246 95 A C 0.904 178.413 177.584 -0.124 0.000 1.278 95 A CA -0.383 51.575 52.037 -0.131 0.000 0.903 95 A CB -0.168 18.703 19.000 -0.216 0.000 0.997 95 A HN -0.045 nan 8.150 nan 0.000 0.510 96 K N 0.266 120.613 120.400 -0.089 0.000 2.543 96 K HA 0.175 4.496 4.320 0.000 0.000 0.279 96 K C 1.301 177.868 176.600 -0.055 0.000 1.001 96 K CA 1.325 57.572 56.287 -0.067 0.000 1.088 96 K CB -0.151 32.320 32.500 -0.047 0.000 0.863 96 K HN 0.830 nan 8.250 nan 0.000 0.488 97 G N 2.186 110.959 108.800 -0.045 0.000 2.258 97 G HA2 -0.266 3.694 3.960 0.000 0.000 0.233 97 G HA3 -0.266 3.694 3.960 0.000 0.000 0.233 97 G C -0.011 174.873 174.900 -0.026 0.000 1.006 97 G CA 0.182 45.264 45.100 -0.030 0.000 0.620 97 G HN 0.659 nan 8.290 nan 0.000 0.511 98 S N 1.240 116.910 115.700 -0.050 0.000 2.560 98 S HA 0.512 4.982 4.470 0.000 0.000 0.284 98 S C 0.614 175.254 174.600 0.067 0.000 1.327 98 S CA 0.174 58.355 58.200 -0.031 0.000 1.055 98 S CB 0.828 63.941 63.200 -0.144 0.000 0.868 98 S HN 0.574 nan 8.310 nan 0.000 0.506 99 R N 0.739 121.310 120.500 0.119 0.000 2.637 99 R HA 0.717 5.057 4.340 0.000 0.000 0.291 99 R C 0.380 176.724 176.300 0.073 0.000 0.963 99 R CA -0.592 55.552 56.100 0.073 0.000 0.901 99 R CB 2.008 32.264 30.300 -0.074 0.000 1.160 99 R HN 0.734 nan 8.270 nan 0.000 0.457 100 G N 1.168 109.826 108.800 -0.237 0.000 2.870 100 G HA2 0.675 4.636 3.960 0.000 0.000 0.299 100 G HA3 0.675 4.636 3.960 0.000 0.000 0.299 100 G C -1.645 172.790 174.900 -0.775 0.000 1.324 100 G CA -0.516 44.239 45.100 -0.575 0.000 0.808 100 G HN 0.321 nan 8.290 nan 0.000 0.535 101 F N -0.604 119.232 119.950 -0.190 0.000 2.578 101 F HA 0.489 5.016 4.527 0.000 0.000 0.311 101 F C 0.180 175.927 175.800 -0.088 0.000 1.094 101 F CA -0.887 57.068 58.000 -0.075 0.000 0.923 101 F CB 2.508 41.502 39.000 -0.010 0.000 1.230 101 F HN 0.238 nan 8.300 nan 0.000 0.450 102 V N 1.740 121.741 119.914 0.146 0.000 2.521 102 V HA 0.091 4.212 4.120 0.000 0.000 0.286 102 V C 0.904 177.060 176.094 0.102 0.000 1.034 102 V CA 0.726 63.079 62.300 0.088 0.000 1.045 102 V CB 0.896 32.769 31.823 0.082 0.000 0.974 102 V HN 1.038 nan 8.190 nan 0.000 0.480 103 T N 0.839 115.437 114.554 0.074 0.000 3.014 103 T HA 0.497 4.847 4.350 0.000 0.000 0.250 103 T C 0.676 175.408 174.700 0.053 0.000 1.060 103 T CA 0.471 62.605 62.100 0.057 0.000 1.040 103 T CB 0.584 69.482 68.868 0.051 0.000 0.971 103 T HN 1.131 nan 8.240 nan 0.000 0.497 104 G N 0.738 109.578 108.800 0.067 0.000 2.342 104 G HA2 0.521 4.481 3.960 0.000 0.000 0.297 104 G HA3 0.521 4.481 3.960 0.000 0.000 0.297 104 G C -2.317 172.645 174.900 0.104 0.000 1.313 104 G CA -0.783 44.362 45.100 0.076 0.000 0.830 104 G HN 0.571 nan 8.290 nan 0.000 0.506 105 K N -0.853 119.626 120.400 0.132 0.000 2.568 105 K HA 0.637 4.957 4.320 0.000 0.000 0.273 105 K C -1.967 174.786 176.600 0.255 0.000 0.951 105 K CA -1.044 55.347 56.287 0.172 0.000 0.854 105 K CB 2.349 34.925 32.500 0.128 0.000 1.424 105 K HN 0.766 nan 8.250 nan 0.000 0.427 106 H N 0.580 119.730 119.070 0.133 0.000 3.013 106 H HA 0.340 4.896 4.556 0.000 0.000 0.326 106 H C -0.657 174.711 175.328 0.066 0.000 0.973 106 H CA -0.789 55.342 56.048 0.138 0.000 1.369 106 H CB 1.639 31.485 29.762 0.140 0.000 1.598 106 H HN 0.915 nan 8.280 nan 0.000 0.518 107 G N 1.850 110.756 108.800 0.177 0.000 2.572 107 G HA2 0.439 4.399 3.960 0.000 0.000 0.261 107 G HA3 0.439 4.399 3.960 0.000 0.000 0.261 107 G C 0.697 175.495 174.900 -0.171 0.000 1.197 107 G CA 0.394 45.498 45.100 0.007 0.000 0.870 107 G HN 1.041 nan 8.290 nan 0.000 0.548 108 G N -0.772 107.938 108.800 -0.150 0.000 4.492 108 G HA2 -0.219 3.741 3.960 0.000 0.000 0.265 108 G HA3 -0.219 3.741 3.960 0.000 0.000 0.265 108 G C 1.636 176.389 174.900 -0.245 0.000 1.702 108 G CA 1.354 46.347 45.100 -0.178 0.000 1.266 108 G HN 1.964 nan 8.290 nan 0.000 0.643 109 V N -0.869 118.791 119.914 -0.423 0.000 2.720 109 V HA 0.107 4.227 4.120 0.000 0.000 0.256 109 V C 1.047 176.916 176.094 -0.376 0.000 1.082 109 V CA 2.008 64.027 62.300 -0.468 0.000 1.101 109 V CB -1.058 30.281 31.823 -0.808 0.000 0.693 109 V HN 1.383 nan 8.190 nan 0.000 0.479 110 N N 1.028 119.546 118.700 -0.303 0.000 2.663 110 N HA -0.184 4.556 4.740 0.000 0.000 0.263 110 N C -0.329 175.239 175.510 0.096 0.000 1.109 110 N CA 1.166 54.167 53.050 -0.081 0.000 0.701 110 N CB -2.053 36.418 38.487 -0.026 0.000 0.879 110 N HN 0.914 nan 8.380 nan 0.000 0.550 111 H N -1.227 117.831 119.070 -0.019 0.000 2.492 111 H HA 0.576 5.132 4.556 0.000 0.000 0.345 111 H C -0.049 175.316 175.328 0.062 0.000 1.136 111 H CA -1.089 54.972 56.048 0.021 0.000 1.202 111 H CB 1.685 31.466 29.762 0.031 0.000 1.524 111 H HN -0.065 nan 8.280 nan 0.000 0.506 112 V N 4.780 124.792 119.914 0.163 0.000 2.472 112 V HA 0.233 4.353 4.120 0.000 0.000 0.290 112 V C -0.080 176.066 176.094 0.086 0.000 1.037 112 V CA -0.648 61.721 62.300 0.114 0.000 0.908 112 V CB 1.509 33.378 31.823 0.077 0.000 0.985 112 V HN 0.474 nan 8.190 nan 0.000 0.454 113 L N 5.009 126.284 121.223 0.087 0.000 2.329 113 L HA 0.769 5.109 4.340 0.000 0.000 0.279 113 L C -0.848 176.041 176.870 0.031 0.000 1.014 113 L CA -0.752 54.127 54.840 0.064 0.000 0.814 113 L CB 1.888 44.001 42.059 0.090 0.000 1.257 113 L HN 0.332 nan 8.230 nan 0.000 0.424 114 V N 0.739 120.648 119.914 -0.008 0.000 2.760 114 V HA 0.273 4.393 4.120 0.000 0.000 0.309 114 V C -0.929 175.086 176.094 -0.132 0.000 1.077 114 V CA -0.727 61.512 62.300 -0.102 0.000 0.910 114 V CB 2.019 33.712 31.823 -0.217 0.000 1.008 114 V HN 0.720 nan 8.190 nan 0.000 0.424 115 H N 3.745 122.684 119.070 -0.218 0.000 2.552 115 H HA 0.679 5.236 4.556 0.000 0.000 0.311 115 H C -1.363 173.770 175.328 -0.325 0.000 1.071 115 H CA -0.190 55.772 56.048 -0.144 0.000 1.307 115 H CB 0.674 30.436 29.762 -0.000 0.000 1.416 115 H HN 0.435 nan 8.280 nan 0.000 0.464 116 F N 1.873 121.582 119.950 -0.402 0.000 2.541 116 F HA 0.296 4.823 4.527 0.000 0.000 0.331 116 F C 0.646 176.129 175.800 -0.529 0.000 1.057 116 F CA -1.003 56.813 58.000 -0.306 0.000 0.975 116 F CB 1.234 40.136 39.000 -0.163 0.000 1.246 116 F HN 0.568 nan 8.300 nan 0.000 0.484 117 E N 0.486 120.694 120.200 0.013 0.000 2.404 117 E HA -0.030 4.320 4.350 0.000 0.000 0.261 117 E C 0.886 177.499 176.600 0.022 0.000 1.074 117 E CA 0.040 56.462 56.400 0.038 0.000 0.917 117 E CB 0.574 30.344 29.700 0.116 0.000 0.965 117 E HN 0.676 nan 8.360 nan 0.000 0.433 118 E N 1.734 121.957 120.200 0.039 0.000 2.153 118 E HA -0.258 4.092 4.350 0.000 0.000 0.194 118 E C 1.024 177.651 176.600 0.045 0.000 0.988 118 E CA 1.294 57.721 56.400 0.046 0.000 0.811 118 E CB 0.227 29.966 29.700 0.065 0.000 0.746 118 E HN 0.439 nan 8.360 nan 0.000 0.466 119 E N -0.100 120.123 120.200 0.039 0.000 2.153 119 E HA -0.155 4.195 4.350 0.000 0.000 0.194 119 E C 2.039 178.643 176.600 0.007 0.000 0.988 119 E CA 1.014 57.429 56.400 0.025 0.000 0.811 119 E CB -0.140 29.574 29.700 0.023 0.000 0.746 119 E HN 0.109 nan 8.360 nan 0.000 0.466 120 V N 0.970 120.880 119.914 -0.008 0.000 2.515 120 V HA -0.207 3.913 4.120 0.000 0.000 0.250 120 V C 2.100 178.151 176.094 -0.072 0.000 1.058 120 V CA 1.271 63.528 62.300 -0.072 0.000 1.064 120 V CB -0.464 31.282 31.823 -0.128 0.000 0.675 120 V HN 0.274 nan 8.190 nan 0.000 0.461 121 L N 0.531 121.753 121.223 -0.002 0.000 2.046 121 L HA -0.082 4.258 4.340 0.000 0.000 0.208 121 L C 2.622 179.578 176.870 0.144 0.000 1.077 121 L CA 1.785 56.653 54.840 0.046 0.000 0.747 121 L CB -1.204 40.918 42.059 0.106 0.000 0.896 121 L HN 0.473 nan 8.230 nan 0.000 0.432 122 G N -0.053 108.822 108.800 0.125 0.000 2.498 122 G HA2 -0.193 3.767 3.960 0.000 0.000 0.219 122 G HA3 -0.193 3.767 3.960 0.000 0.000 0.219 122 G C 1.601 176.524 174.900 0.038 0.000 1.119 122 G CA 0.364 45.518 45.100 0.089 0.000 0.766 122 G HN 0.372 nan 8.290 nan 0.000 0.552 123 K N -0.566 119.835 120.400 0.001 0.000 2.361 123 K HA 0.275 4.595 4.320 0.000 0.000 0.194 123 K C 0.588 177.161 176.600 -0.044 0.000 1.032 123 K CA -0.284 55.986 56.287 -0.029 0.000 1.048 123 K CB 0.354 32.821 32.500 -0.055 0.000 0.842 123 K HN 0.239 nan 8.250 nan 0.000 0.526 124 L N 1.310 122.503 121.223 -0.050 0.000 2.453 124 L HA 0.223 4.563 4.340 0.000 0.000 0.261 124 L C -0.138 176.716 176.870 -0.026 0.000 1.179 124 L CA -0.421 54.371 54.840 -0.080 0.000 0.813 124 L CB 0.465 42.444 42.059 -0.134 0.000 1.110 124 L HN 0.036 nan 8.230 nan 0.000 0.466 125 M N 1.393 120.969 119.600 -0.040 0.000 2.446 125 M HA 0.393 4.873 4.480 0.000 0.000 0.294 125 M C -1.052 175.229 176.300 -0.032 0.000 1.158 125 M CA -0.522 54.767 55.300 -0.019 0.000 0.899 125 M CB 1.903 34.492 32.600 -0.019 0.000 1.687 125 M HN 0.111 nan 8.290 nan 0.000 0.455 126 V N 4.954 124.854 119.914 -0.023 0.000 2.617 126 V HA 0.401 4.521 4.120 0.000 0.000 0.304 126 V C 1.286 177.363 176.094 -0.029 0.000 1.040 126 V CA 1.875 64.155 62.300 -0.032 0.000 1.149 126 V CB 0.158 31.967 31.823 -0.024 0.000 0.914 126 V HN 1.185 nan 8.190 nan 0.000 0.487 127 G N 3.740 112.519 108.800 -0.034 0.000 2.213 127 G HA2 -0.181 3.779 3.960 0.000 0.000 0.226 127 G HA3 -0.181 3.779 3.960 0.000 0.000 0.226 127 G C -0.043 174.840 174.900 -0.029 0.000 0.992 127 G CA -0.021 45.063 45.100 -0.028 0.000 0.632 127 G HN 0.671 nan 8.290 nan 0.000 0.511 128 D N 1.664 122.042 120.400 -0.036 0.000 2.443 128 D HA 0.373 5.013 4.640 0.000 0.000 0.239 128 D C 0.858 177.139 176.300 -0.032 0.000 1.136 128 D CA 0.414 54.390 54.000 -0.040 0.000 0.879 128 D CB 0.614 41.378 40.800 -0.061 0.000 1.195 128 D HN 0.400 nan 8.370 nan 0.000 0.443 129 K N 1.790 122.174 120.400 -0.027 0.000 2.298 129 K HA 0.319 4.639 4.320 0.000 0.000 0.280 129 K C -0.173 176.424 176.600 -0.005 0.000 1.032 129 K CA -0.315 55.963 56.287 -0.014 0.000 0.958 129 K CB 1.105 33.597 32.500 -0.013 0.000 0.978 129 K HN 0.283 nan 8.250 nan 0.000 0.472 130 I N 3.908 124.484 120.570 0.010 0.000 2.466 130 I HA 0.228 4.398 4.170 0.000 0.000 0.289 130 I C -0.919 175.217 176.117 0.031 0.000 1.026 130 I CA -0.926 60.395 61.300 0.035 0.000 1.078 130 I CB 1.488 39.521 38.000 0.055 0.000 1.249 130 I HN 0.452 nan 8.210 nan 0.000 0.429 131 L N 8.064 129.308 121.223 0.035 0.000 2.298 131 L HA 0.591 4.931 4.340 0.000 0.000 0.284 131 L C -0.814 176.073 176.870 0.029 0.000 1.013 131 L CA -0.020 54.835 54.840 0.025 0.000 0.824 131 L CB 0.987 43.054 42.059 0.014 0.000 1.221 131 L HN 0.381 nan 8.230 nan 0.000 0.418 132 I N 5.049 125.638 120.570 0.030 0.000 2.321 132 I HA 0.297 4.467 4.170 0.000 0.000 0.291 132 I C 0.104 176.244 176.117 0.039 0.000 0.998 132 I CA -0.502 60.819 61.300 0.035 0.000 1.227 132 I CB 1.048 39.074 38.000 0.043 0.000 1.368 132 I HN 0.497 nan 8.210 nan 0.000 0.466 133 K N 6.247 126.670 120.400 0.039 0.000 2.127 133 K HA 0.410 4.730 4.320 0.000 0.000 0.261 133 K C 0.041 176.708 176.600 0.111 0.000 1.129 133 K CA -0.302 56.013 56.287 0.047 0.000 0.993 133 K CB 0.491 32.998 32.500 0.012 0.000 1.410 133 K HN 0.688 nan 8.250 nan 0.000 0.380 134 A N 2.707 125.594 122.820 0.112 0.000 2.450 134 A HA 0.277 4.598 4.320 0.000 0.000 0.255 134 A C -1.116 176.625 177.584 0.262 0.000 1.096 134 A CA -0.017 52.110 52.037 0.150 0.000 0.778 134 A CB -0.007 19.054 19.000 0.101 0.000 1.031 134 A HN 0.765 nan 8.150 nan 0.000 0.494 135 W N 1.719 123.026 121.300 0.012 0.000 3.775 135 W HA 0.500 5.160 4.660 0.000 0.000 0.315 135 W C 0.238 176.757 176.519 0.001 0.000 1.169 135 W CA -0.001 57.349 57.345 0.007 0.000 1.266 135 W CB 0.859 30.327 29.460 0.014 0.000 1.269 135 W HN 1.508 nan 8.180 nan 0.000 0.471 136 G N 2.980 111.608 108.800 -0.287 0.000 3.382 136 G HA2 -0.105 3.855 3.960 0.000 0.000 0.214 136 G HA3 -0.105 3.855 3.960 0.000 0.000 0.214 136 G C -0.080 174.683 174.900 -0.230 0.000 1.025 136 G CA -0.630 44.228 45.100 -0.403 0.000 0.869 136 G HN 0.286 nan 8.290 nan 0.000 0.458 137 Q N 0.698 120.433 119.800 -0.109 0.000 2.332 137 Q HA 0.467 4.807 4.340 0.000 0.000 0.263 137 Q C 1.262 177.223 176.000 -0.065 0.000 0.979 137 Q CA 1.112 56.868 55.803 -0.079 0.000 0.885 137 Q CB 1.113 29.832 28.738 -0.032 0.000 1.218 137 Q HN 1.472 nan 8.270 nan 0.000 0.405 138 G N 1.257 110.013 108.800 -0.072 0.000 2.194 138 G HA2 -0.271 3.689 3.960 0.000 0.000 0.236 138 G HA3 -0.271 3.689 3.960 0.000 0.000 0.236 138 G C -0.104 174.743 174.900 -0.089 0.000 0.987 138 G CA 0.075 45.140 45.100 -0.057 0.000 0.635 138 G HN 0.484 nan 8.290 nan 0.000 0.520 139 L N 1.342 122.473 121.223 -0.153 0.000 2.490 139 L HA 0.604 4.944 4.340 0.000 0.000 0.274 139 L C 0.316 177.083 176.870 -0.171 0.000 1.201 139 L CA 0.581 55.303 54.840 -0.197 0.000 0.869 139 L CB 0.416 42.281 42.059 -0.324 0.000 1.123 139 L HN 0.233 nan 8.230 nan 0.000 0.484 140 K N 5.519 125.840 120.400 -0.132 0.000 2.422 140 K HA 0.474 4.794 4.320 0.000 0.000 0.251 140 K C -1.337 175.223 176.600 -0.066 0.000 0.933 140 K CA -0.738 55.494 56.287 -0.091 0.000 0.798 140 K CB 1.746 34.218 32.500 -0.046 0.000 1.238 140 K HN 0.520 nan 8.250 nan 0.000 0.428 141 L N 5.101 126.307 121.223 -0.029 0.000 2.342 141 L HA 0.171 4.511 4.340 0.000 0.000 0.285 141 L C 1.173 178.073 176.870 0.050 0.000 1.095 141 L CA -0.201 54.676 54.840 0.062 0.000 0.843 141 L CB 0.126 42.284 42.059 0.164 0.000 1.201 141 L HN 0.604 nan 8.230 nan 0.000 0.445 142 L N 2.066 123.304 121.223 0.025 0.000 2.201 142 L HA -0.104 4.236 4.340 0.000 0.000 0.212 142 L C 1.312 178.144 176.870 -0.063 0.000 1.105 142 L CA 0.912 55.746 54.840 -0.011 0.000 0.775 142 L CB -0.116 41.941 42.059 -0.004 0.000 0.913 142 L HN 0.683 nan 8.230 nan 0.000 0.440 143 D N -1.691 118.628 120.400 -0.134 0.000 2.339 143 D HA 0.033 4.673 4.640 0.000 0.000 0.217 143 D C 0.364 176.264 176.300 -0.667 0.000 1.050 143 D CA 0.560 54.341 54.000 -0.364 0.000 0.856 143 D CB 0.283 40.829 40.800 -0.423 0.000 0.922 143 D HN 0.395 nan 8.370 nan 0.000 0.518 144 H N 0.250 119.328 119.070 0.014 0.000 2.439 144 H HA 0.153 4.709 4.556 0.000 0.000 0.228 144 H C -1.720 173.608 175.328 -0.001 0.000 1.423 144 H CA -1.182 54.872 56.048 0.009 0.000 1.386 144 H CB 1.402 31.175 29.762 0.017 0.000 1.641 144 H HN -0.013 nan 8.280 nan 0.000 0.508 145 P HA -0.127 nan 4.420 nan 0.000 0.221 145 P C 0.596 177.917 177.300 0.035 0.000 1.145 145 P CA 1.060 64.177 63.100 0.030 0.000 0.795 145 P CB 0.543 32.249 31.700 0.009 0.000 0.775 146 D N -0.593 119.836 120.400 0.048 0.000 2.328 146 D HA 0.085 4.725 4.640 0.000 0.000 0.221 146 D C 0.173 176.486 176.300 0.021 0.000 1.072 146 D CA 0.175 54.194 54.000 0.032 0.000 0.850 146 D CB 0.648 41.466 40.800 0.030 0.000 0.922 146 D HN 0.077 nan 8.370 nan 0.000 0.516 147 V N 2.444 122.379 119.914 0.035 0.000 2.328 147 V HA 0.143 4.263 4.120 0.000 0.000 0.278 147 V C 0.221 176.302 176.094 -0.023 0.000 1.021 147 V CA -0.748 61.555 62.300 0.005 0.000 0.838 147 V CB 1.572 33.402 31.823 0.012 0.000 0.999 147 V HN -0.180 nan 8.190 nan 0.000 0.447 148 K N 4.262 124.625 120.400 -0.062 0.000 2.172 148 K HA 0.619 4.940 4.320 0.000 0.000 0.276 148 K C -0.309 176.222 176.600 -0.114 0.000 1.013 148 K CA -0.360 55.866 56.287 -0.101 0.000 0.913 148 K CB 1.973 34.382 32.500 -0.152 0.000 1.055 148 K HN 0.564 nan 8.250 nan 0.000 0.461 149 V N -0.041 119.778 119.914 -0.158 0.000 2.815 149 V HA 0.811 4.931 4.120 0.000 0.000 0.314 149 V C -0.229 175.741 176.094 -0.207 0.000 1.064 149 V CA -1.063 61.107 62.300 -0.215 0.000 0.952 149 V CB 1.602 33.181 31.823 -0.408 0.000 1.020 149 V HN 0.917 nan 8.190 nan 0.000 0.439 150 M N 0.811 120.297 119.600 -0.189 0.000 2.895 150 M HA 0.600 5.080 4.480 0.000 0.000 0.271 150 M C -0.430 175.802 176.300 -0.113 0.000 1.174 150 M CA -0.627 54.585 55.300 -0.147 0.000 0.816 150 M CB 1.822 34.355 32.600 -0.112 0.000 1.647 150 M HN 0.607 nan 8.290 nan 0.000 0.506 151 N N -0.117 118.530 118.700 -0.088 0.000 2.713 151 N HA -0.164 4.576 4.740 0.000 0.000 0.251 151 N C -1.011 174.472 175.510 -0.046 0.000 1.117 151 N CA 1.527 54.550 53.050 -0.046 0.000 0.770 151 N CB -1.237 37.242 38.487 -0.013 0.000 1.137 151 N HN 0.785 nan 8.380 nan 0.000 0.566 152 I N 0.130 120.640 120.570 -0.100 0.000 2.569 152 I HA 0.162 4.332 4.170 0.000 0.000 0.290 152 I C -0.414 175.603 176.117 -0.167 0.000 1.088 152 I CA -0.749 60.501 61.300 -0.084 0.000 1.047 152 I CB 1.607 39.588 38.000 -0.031 0.000 1.237 152 I HN -0.084 nan 8.210 nan 0.000 0.421 153 D N 8.784 129.118 120.400 -0.108 0.000 2.472 153 D HA 0.049 4.689 4.640 0.000 0.000 0.248 153 D C -1.842 174.293 176.300 -0.276 0.000 1.174 153 D CA -1.019 52.869 54.000 -0.186 0.000 0.883 153 D CB 1.779 42.595 40.800 0.027 0.000 1.149 153 D HN 0.302 nan 8.370 nan 0.000 0.488 154 P HA -0.114 nan 4.420 nan 0.000 0.218 154 P C 0.667 177.875 177.300 -0.154 0.000 1.148 154 P CA 0.815 63.653 63.100 -0.437 0.000 0.822 154 P CB 0.333 31.598 31.700 -0.726 0.000 0.784 155 D N -0.978 119.374 120.400 -0.079 0.000 2.144 155 D HA -0.111 4.529 4.640 0.000 0.000 0.200 155 D C 1.826 178.115 176.300 -0.018 0.000 0.978 155 D CA 0.829 54.863 54.000 0.057 0.000 0.833 155 D CB -0.755 40.177 40.800 0.221 0.000 0.961 155 D HN 0.080 nan 8.370 nan 0.000 0.470 156 L N 0.013 121.232 121.223 -0.008 0.000 2.093 156 L HA -0.040 4.301 4.340 0.000 0.000 0.208 156 L C 1.979 178.788 176.870 -0.101 0.000 1.085 156 L CA 1.144 55.948 54.840 -0.060 0.000 0.755 156 L CB -0.692 41.361 42.059 -0.010 0.000 0.904 156 L HN -0.097 nan 8.230 nan 0.000 0.435 157 F N 0.960 120.789 119.950 -0.202 0.000 2.161 157 F HA -0.233 4.294 4.527 0.000 0.000 0.300 157 F C 2.246 177.895 175.800 -0.252 0.000 1.089 157 F CA 2.020 59.898 58.000 -0.203 0.000 1.282 157 F CB -0.227 38.658 39.000 -0.191 0.000 1.010 157 F HN 0.262 nan 8.300 nan 0.000 0.485 158 E N -0.335 119.663 120.200 -0.337 0.000 2.418 158 E HA -0.143 4.207 4.350 0.000 0.000 0.197 158 E C 1.499 177.762 176.600 -0.561 0.000 1.026 158 E CA 0.723 56.724 56.400 -0.664 0.000 0.862 158 E CB -0.058 29.156 29.700 -0.810 0.000 0.799 158 E HN 0.466 nan 8.360 nan 0.000 0.518 159 K N 0.107 120.222 120.400 -0.475 0.000 2.358 159 K HA 0.160 4.481 4.320 0.000 0.000 0.197 159 K C 1.128 177.256 176.600 -0.786 0.000 1.025 159 K CA -0.052 55.906 56.287 -0.548 0.000 1.104 159 K CB 0.541 32.683 32.500 -0.598 0.000 0.855 159 K HN 0.083 nan 8.250 nan 0.000 0.531 160 L N 0.287 121.154 121.223 -0.594 0.000 2.612 160 L HA 0.110 4.450 4.340 0.000 0.000 0.230 160 L C 0.949 177.663 176.870 -0.261 0.000 1.140 160 L CA 0.246 54.811 54.840 -0.459 0.000 0.896 160 L CB -0.196 41.668 42.059 -0.325 0.000 1.065 160 L HN 0.405 nan 8.230 nan 0.000 0.447 161 G N 0.993 109.653 108.800 -0.233 0.000 2.153 161 G HA2 -0.297 3.663 3.960 0.000 0.000 0.252 161 G HA3 -0.297 3.663 3.960 0.000 0.000 0.252 161 G C 0.261 175.093 174.900 -0.113 0.000 0.994 161 G CA -0.135 44.894 45.100 -0.117 0.000 0.698 161 G HN 0.327 nan 8.290 nan 0.000 0.521 162 I N 0.456 120.914 120.570 -0.186 0.000 2.556 162 I HA 0.261 4.431 4.170 0.000 0.000 0.284 162 I C 0.715 176.777 176.117 -0.091 0.000 1.114 162 I CA 0.385 61.589 61.300 -0.161 0.000 1.418 162 I CB 0.911 38.726 38.000 -0.308 0.000 1.394 162 I HN 0.175 nan 8.210 nan 0.000 0.552 163 Q N 5.641 125.426 119.800 -0.025 0.000 2.321 163 Q HA 0.291 4.631 4.340 0.000 0.000 0.270 163 Q C -0.801 175.231 176.000 0.054 0.000 1.032 163 Q CA -0.689 55.108 55.803 -0.009 0.000 0.784 163 Q CB 2.601 31.306 28.738 -0.055 0.000 1.264 163 Q HN 0.519 nan 8.270 nan 0.000 0.448 164 E N 3.171 123.398 120.200 0.044 0.000 2.229 164 E HA 0.258 4.608 4.350 0.000 0.000 0.283 164 E C -1.182 175.468 176.600 0.083 0.000 1.030 164 E CA -0.281 56.168 56.400 0.082 0.000 0.836 164 E CB 0.777 30.543 29.700 0.110 0.000 1.068 164 E HN 0.348 nan 8.360 nan 0.000 0.401 165 K N 4.212 124.691 120.400 0.132 0.000 2.581 165 K HA 0.189 4.509 4.320 0.000 0.000 0.249 165 K C -1.050 175.622 176.600 0.120 0.000 0.966 165 K CA -0.566 55.769 56.287 0.080 0.000 0.811 165 K CB 0.742 33.219 32.500 -0.038 0.000 1.223 165 K HN 0.594 nan 8.250 nan 0.000 0.438 166 N N 3.105 121.853 118.700 0.080 0.000 2.727 166 N HA -0.200 4.540 4.740 0.000 0.000 0.249 166 N C 0.437 176.000 175.510 0.089 0.000 1.048 166 N CA 1.667 54.762 53.050 0.074 0.000 0.714 166 N CB -1.202 37.325 38.487 0.065 0.000 0.959 166 N HN 1.139 nan 8.380 nan 0.000 0.544 167 G N -1.347 107.524 108.800 0.118 0.000 2.168 167 G HA2 -0.362 3.598 3.960 0.000 0.000 0.263 167 G HA3 -0.362 3.598 3.960 0.000 0.000 0.263 167 G C 0.027 175.011 174.900 0.140 0.000 0.977 167 G CA 1.078 46.276 45.100 0.165 0.000 0.659 167 G HN 0.554 nan 8.290 nan 0.000 0.533 168 K N -0.040 120.410 120.400 0.083 0.000 2.259 168 K HA 0.636 4.956 4.320 0.000 0.000 0.252 168 K C -0.163 176.407 176.600 -0.050 0.000 0.936 168 K CA -1.124 55.149 56.287 -0.023 0.000 0.810 168 K CB 1.588 34.050 32.500 -0.062 0.000 1.143 168 K HN 0.023 nan 8.250 nan 0.000 0.427 169 I N 3.484 123.952 120.570 -0.170 0.000 2.307 169 I HA 0.171 4.341 4.170 0.000 0.000 0.289 169 I C 0.158 176.183 176.117 -0.154 0.000 1.021 169 I CA -0.388 60.832 61.300 -0.133 0.000 1.224 169 I CB 0.361 38.252 38.000 -0.181 0.000 1.376 169 I HN 0.438 nan 8.210 nan 0.000 0.470 170 H N 5.484 124.513 119.070 -0.069 0.000 2.517 170 H HA 0.504 5.060 4.556 0.000 0.000 0.317 170 H C -0.664 174.626 175.328 -0.063 0.000 1.080 170 H CA -0.481 55.534 56.048 -0.054 0.000 1.301 170 H CB 2.307 32.042 29.762 -0.045 0.000 1.425 170 H HN 0.254 nan 8.280 nan 0.000 0.471 171 V N 6.056 125.983 119.914 0.023 0.000 2.443 171 V HA 0.203 4.323 4.120 0.000 0.000 0.293 171 V C -2.332 173.762 176.094 0.000 0.000 1.021 171 V CA -2.026 60.269 62.300 -0.009 0.000 0.848 171 V CB 1.771 33.578 31.823 -0.026 0.000 0.998 171 V HN 0.626 nan 8.190 nan 0.000 0.424 172 P HA 0.335 nan 4.420 nan 0.000 0.276 172 P C -0.709 176.591 177.300 0.000 0.000 1.235 172 P CA 0.037 63.139 63.100 0.004 0.000 0.772 172 P CB 1.090 32.794 31.700 0.006 0.000 0.871 173 V N 1.291 121.204 119.914 -0.002 0.000 3.007 173 V HA 0.440 4.560 4.120 0.000 0.000 0.311 173 V C 0.822 176.911 176.094 -0.008 0.000 1.120 173 V CA -0.686 61.610 62.300 -0.006 0.000 0.980 173 V CB 1.829 33.644 31.823 -0.014 0.000 1.033 173 V HN 0.312 nan 8.190 nan 0.000 0.429 174 V N -0.677 119.231 119.914 -0.010 0.000 3.406 174 V HA 0.804 4.924 4.120 0.000 0.000 0.263 174 V C 0.723 176.807 176.094 -0.017 0.000 1.172 174 V CA 0.991 63.285 62.300 -0.011 0.000 1.140 174 V CB -0.381 31.437 31.823 -0.009 0.000 0.784 174 V HN 2.088 nan 8.190 nan 0.000 0.467 175 A N -0.233 122.573 122.820 -0.023 0.000 2.605 175 A HA 0.728 5.048 4.320 0.000 0.000 0.294 175 A C -1.023 176.538 177.584 -0.040 0.000 1.062 175 A CA -0.892 51.126 52.037 -0.031 0.000 0.682 175 A CB 1.383 20.364 19.000 -0.033 0.000 1.278 175 A HN 0.254 nan 8.150 nan 0.000 0.410 176 K N 1.600 121.973 120.400 -0.045 0.000 2.425 176 K HA 0.575 4.895 4.320 0.000 0.000 0.259 176 K C -1.294 175.261 176.600 -0.075 0.000 0.978 176 K CA -0.122 56.133 56.287 -0.054 0.000 0.883 176 K CB 1.615 34.090 32.500 -0.042 0.000 1.110 176 K HN 0.588 nan 8.250 nan 0.000 0.436 177 I N 5.303 125.811 120.570 -0.102 0.000 2.321 177 I HA 0.244 4.414 4.170 0.000 0.000 0.291 177 I C -2.116 173.887 176.117 -0.190 0.000 0.998 177 I CA -2.568 58.643 61.300 -0.148 0.000 1.227 177 I CB 1.177 39.079 38.000 -0.164 0.000 1.368 177 I HN 0.273 nan 8.210 nan 0.000 0.466 178 P HA 0.045 nan 4.420 nan 0.000 0.269 178 P C 0.517 177.608 177.300 -0.349 0.000 1.215 178 P CA -0.152 62.782 63.100 -0.277 0.000 0.780 178 P CB 0.835 32.297 31.700 -0.396 0.000 0.898 179 A N 2.766 125.466 122.820 -0.199 0.000 1.927 179 A HA -0.259 4.061 4.320 0.000 0.000 0.220 179 A C 1.897 179.408 177.584 -0.123 0.000 1.185 179 A CA 2.030 53.943 52.037 -0.206 0.000 0.639 179 A CB -1.900 17.253 19.000 0.256 0.000 0.820 179 A HN 0.819 nan 8.150 nan 0.000 0.451 180 H N -2.696 116.369 119.070 -0.009 0.000 2.546 180 H HA 0.107 4.663 4.556 0.000 0.000 0.277 180 H C 1.146 176.466 175.328 -0.013 0.000 1.004 180 H CA 1.052 57.100 56.048 0.001 0.000 1.231 180 H CB -0.345 29.411 29.762 -0.010 0.000 1.382 180 H HN 0.351 nan 8.280 nan 0.000 0.580 181 M N 0.841 120.264 119.600 -0.296 0.000 2.495 181 M HA 0.177 4.657 4.480 0.000 0.000 0.237 181 M C 0.066 176.293 176.300 -0.123 0.000 1.131 181 M CA 0.107 55.305 55.300 -0.171 0.000 1.032 181 M CB -0.038 32.414 32.600 -0.248 0.000 1.513 181 M HN 0.164 nan 8.290 nan 0.000 0.488 182 M N -0.605 118.929 119.600 -0.110 0.000 2.318 182 M HA 0.506 4.986 4.480 0.000 0.000 0.347 182 M C 0.997 177.336 176.300 0.064 0.000 1.175 182 M CA -0.139 55.114 55.300 -0.079 0.000 1.075 182 M CB 0.869 33.429 32.600 -0.068 0.000 1.614 182 M HN 0.167 nan 8.290 nan 0.000 0.456 183 G N 0.579 109.407 108.800 0.047 0.000 3.088 183 G HA2 0.174 4.134 3.960 0.000 0.000 0.197 183 G HA3 0.174 4.134 3.960 0.000 0.000 0.197 183 G C -0.511 174.439 174.900 0.083 0.000 1.611 183 G CA -0.233 44.904 45.100 0.062 0.000 0.771 183 G HN 0.615 nan 8.290 nan 0.000 0.789 184 S N 0.445 116.112 115.700 -0.055 0.000 2.626 184 S HA 0.376 4.846 4.470 0.000 0.000 0.303 184 S C 1.401 176.073 174.600 0.120 0.000 1.256 184 S CA 1.679 59.830 58.200 -0.082 0.000 1.069 184 S CB -0.169 62.785 63.200 -0.411 0.000 0.807 184 S HN 2.192 nan 8.310 nan 0.000 0.500 185 G N 4.249 113.126 108.800 0.128 0.000 2.259 185 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 185 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 185 G C 0.261 175.199 174.900 0.063 0.000 1.001 185 G CA -0.151 45.040 45.100 0.152 0.000 0.627 185 G HN 0.787 nan 8.290 nan 0.000 0.501 186 I N 1.905 122.545 120.570 0.117 0.000 2.826 186 I HA 0.268 4.439 4.170 0.000 0.000 0.295 186 I C 1.767 177.867 176.117 -0.029 0.000 1.213 186 I CA 2.201 63.505 61.300 0.006 0.000 1.436 186 I CB 0.323 38.384 38.000 0.102 0.000 1.348 186 I HN 1.188 nan 8.210 nan 0.000 0.570 187 G N 4.079 112.830 108.800 -0.083 0.000 2.195 187 G HA2 -0.184 3.776 3.960 0.000 0.000 0.224 187 G HA3 -0.184 3.776 3.960 0.000 0.000 0.224 187 G C 0.436 175.310 174.900 -0.043 0.000 0.990 187 G CA -0.125 44.945 45.100 -0.049 0.000 0.639 187 G HN 1.026 nan 8.290 nan 0.000 0.514 188 A N 0.718 123.506 122.820 -0.054 0.000 2.520 188 A HA 0.592 4.912 4.320 0.000 0.000 0.235 188 A C 1.747 179.309 177.584 -0.036 0.000 1.065 188 A CA 1.321 53.337 52.037 -0.034 0.000 0.764 188 A CB 0.231 19.213 19.000 -0.030 0.000 1.002 188 A HN 1.210 nan 8.150 nan 0.000 0.502 189 S N 0.471 116.162 115.700 -0.015 0.000 2.399 189 S HA 0.016 4.486 4.470 0.000 0.000 0.231 189 S C 0.944 175.546 174.600 0.003 0.000 1.022 189 S CA 1.334 59.532 58.200 -0.004 0.000 0.983 189 S CB -0.161 63.041 63.200 0.003 0.000 0.803 189 S HN 0.971 nan 8.310 nan 0.000 0.480 190 S N 0.416 116.112 115.700 -0.007 0.000 2.619 190 S HA 0.366 4.836 4.470 0.000 0.000 0.280 190 S C 0.733 175.315 174.600 -0.029 0.000 1.150 190 S CA -0.387 57.810 58.200 -0.005 0.000 0.978 190 S CB 1.508 64.715 63.200 0.012 0.000 1.041 190 S HN 0.255 nan 8.310 nan 0.000 0.485 191 S N 3.611 119.277 115.700 -0.057 0.000 2.507 191 S HA 0.003 4.473 4.470 0.000 0.000 0.235 191 S C 1.631 176.213 174.600 -0.030 0.000 0.988 191 S CA 0.677 58.839 58.200 -0.064 0.000 0.944 191 S CB -0.303 62.839 63.200 -0.097 0.000 0.762 191 S HN 0.936 nan 8.310 nan 0.000 0.526 192 A N 1.487 124.293 122.820 -0.025 0.000 2.206 192 A HA 0.241 4.562 4.320 0.000 0.000 0.211 192 A C 2.040 179.630 177.584 0.010 0.000 1.158 192 A CA 0.839 52.869 52.037 -0.012 0.000 0.761 192 A CB -0.378 18.613 19.000 -0.014 0.000 0.801 192 A HN 0.802 nan 8.150 nan 0.000 0.473 193 S N -2.757 112.952 115.700 0.016 0.000 2.819 193 S HA 0.386 4.856 4.470 0.000 0.000 0.249 193 S C 0.169 174.797 174.600 0.046 0.000 1.030 193 S CA 0.424 58.642 58.200 0.029 0.000 1.052 193 S CB 0.075 63.288 63.200 0.022 0.000 1.017 193 S HN 0.338 nan 8.310 nan 0.000 0.576 194 T N 2.024 116.613 114.554 0.058 0.000 2.786 194 T HA 0.427 4.777 4.350 0.000 0.000 0.316 194 T C -2.334 172.447 174.700 0.134 0.000 1.503 194 T CA -0.559 61.600 62.100 0.099 0.000 1.019 194 T CB 1.614 70.533 68.868 0.084 0.000 1.415 194 T HN 0.373 nan 8.240 nan 0.000 0.496 195 D N 1.103 121.625 120.400 0.203 0.000 2.432 195 D HA 0.513 5.153 4.640 0.000 0.000 0.258 195 D C -0.561 175.939 176.300 0.334 0.000 1.146 195 D CA -0.203 53.941 54.000 0.240 0.000 1.015 195 D CB 0.823 41.748 40.800 0.207 0.000 1.107 195 D HN 0.592 nan 8.370 nan 0.000 0.529 196 Y N -2.528 117.814 120.300 0.070 0.000 2.644 196 Y HA 0.602 5.152 4.550 0.000 0.000 0.338 196 Y C -1.683 174.233 175.900 0.026 0.000 1.119 196 Y CA -1.671 56.471 58.100 0.071 0.000 1.060 196 Y CB 0.609 39.110 38.460 0.068 0.000 1.294 196 Y HN 0.068 nan 8.280 nan 0.000 0.472 197 D N 1.572 121.959 120.400 -0.022 0.000 2.193 197 D HA 0.405 5.045 4.640 0.000 0.000 0.244 197 D C -0.432 175.741 176.300 -0.213 0.000 1.064 197 D CA -0.129 53.803 54.000 -0.113 0.000 0.845 197 D CB 1.781 42.580 40.800 -0.001 0.000 1.148 197 D HN 0.613 nan 8.370 nan 0.000 0.464 198 I N 2.598 123.038 120.570 -0.216 0.000 2.363 198 I HA 0.061 4.231 4.170 0.000 0.000 0.292 198 I C 1.146 177.217 176.117 -0.076 0.000 1.075 198 I CA -0.161 61.040 61.300 -0.165 0.000 1.333 198 I CB 0.257 38.175 38.000 -0.136 0.000 1.415 198 I HN 0.256 nan 8.210 nan 0.000 0.502 199 M N 5.402 124.974 119.600 -0.047 0.000 3.607 199 M HA 0.544 5.024 4.480 0.000 0.000 0.206 199 M C -0.041 176.284 176.300 0.041 0.000 1.314 199 M CA -0.167 55.138 55.300 0.009 0.000 1.526 199 M CB -0.081 32.528 32.600 0.015 0.000 1.101 199 M HN 0.475 nan 8.290 nan 0.000 0.539 200 A N 0.587 123.446 122.820 0.066 0.000 2.276 200 A HA 0.620 4.940 4.320 0.000 0.000 0.316 200 A C 0.848 178.539 177.584 0.178 0.000 1.229 200 A CA -0.799 51.295 52.037 0.094 0.000 0.851 200 A CB 0.711 19.759 19.000 0.081 0.000 1.165 200 A HN 0.652 nan 8.150 nan 0.000 0.513 201 S N 2.285 118.059 115.700 0.124 0.000 2.428 201 S HA -0.009 4.461 4.470 0.000 0.000 0.230 201 S C 0.698 175.391 174.600 0.156 0.000 1.014 201 S CA 0.670 58.965 58.200 0.159 0.000 0.957 201 S CB -0.153 63.100 63.200 0.087 0.000 0.784 201 S HN 0.771 nan 8.310 nan 0.000 0.499 202 N N 0.427 119.099 118.700 -0.046 0.000 2.242 202 N HA 0.291 5.031 4.740 0.000 0.000 0.292 202 N C -2.583 172.619 175.510 -0.513 0.000 1.125 202 N CA -1.636 51.215 53.050 -0.332 0.000 0.783 202 N CB 2.125 40.508 38.487 -0.173 0.000 1.558 202 N HN -0.135 nan 8.380 nan 0.000 0.472 203 P HA -0.079 nan 4.420 nan 0.000 0.218 203 P C 0.508 177.662 177.300 -0.243 0.000 1.149 203 P CA 1.390 64.168 63.100 -0.536 0.000 0.817 203 P CB 0.553 31.955 31.700 -0.497 0.000 0.785 204 E N -0.144 119.930 120.200 -0.210 0.000 2.268 204 E HA -0.133 4.217 4.350 0.000 0.000 0.195 204 E C 1.514 178.061 176.600 -0.089 0.000 0.995 204 E CA 0.808 57.134 56.400 -0.123 0.000 0.836 204 E CB -0.799 28.838 29.700 -0.104 0.000 0.763 204 E HN 0.287 nan 8.360 nan 0.000 0.491 205 D N -0.040 120.304 120.400 -0.093 0.000 2.309 205 D HA -0.100 4.540 4.640 0.000 0.000 0.212 205 D C 1.084 177.361 176.300 -0.038 0.000 0.968 205 D CA 0.780 54.752 54.000 -0.046 0.000 0.882 205 D CB 0.149 40.934 40.800 -0.026 0.000 0.918 205 D HN 0.274 nan 8.370 nan 0.000 0.503 206 L N -0.771 120.417 121.223 -0.060 0.000 2.667 206 L HA 0.261 4.601 4.340 0.000 0.000 0.232 206 L C 1.282 178.122 176.870 -0.049 0.000 1.138 206 L CA -0.023 54.785 54.840 -0.054 0.000 0.921 206 L CB 0.211 42.240 42.059 -0.051 0.000 1.180 206 L HN -0.020 nan 8.230 nan 0.000 0.487 207 G N 1.348 110.119 108.800 -0.048 0.000 2.198 207 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 207 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 207 G C 0.109 174.982 174.900 -0.045 0.000 1.025 207 G CA 0.423 45.499 45.100 -0.041 0.000 0.769 207 G HN 0.325 nan 8.290 nan 0.000 0.507 208 V N -4.718 115.160 119.914 -0.059 0.000 3.102 208 V HA 0.951 5.071 4.120 0.000 0.000 0.312 208 V C 0.925 176.973 176.094 -0.076 0.000 1.135 208 V CA -0.125 62.142 62.300 -0.055 0.000 1.022 208 V CB 1.336 33.133 31.823 -0.042 0.000 1.056 208 V HN 1.249 nan 8.190 nan 0.000 0.436 209 A N 0.662 123.445 122.820 -0.062 0.000 2.021 209 A HA 0.344 4.664 4.320 0.000 0.000 0.216 209 A C 0.656 178.191 177.584 -0.082 0.000 1.163 209 A CA 1.567 53.561 52.037 -0.071 0.000 0.676 209 A CB -0.448 18.522 19.000 -0.050 0.000 0.818 209 A HN 1.047 nan 8.150 nan 0.000 0.453 210 D N -2.782 117.585 120.400 -0.055 0.000 2.599 210 D HA 0.550 5.190 4.640 0.000 0.000 0.252 210 D C -1.873 174.447 176.300 0.033 0.000 1.232 210 D CA -0.322 53.668 54.000 -0.017 0.000 0.819 210 D CB 1.561 42.365 40.800 0.006 0.000 1.401 210 D HN 0.011 nan 8.370 nan 0.000 0.429 211 L N 1.273 122.578 121.223 0.137 0.000 2.470 211 L HA 0.518 4.858 4.340 0.000 0.000 0.268 211 L C -1.227 175.728 176.870 0.141 0.000 0.964 211 L CA -0.342 54.586 54.840 0.146 0.000 0.839 211 L CB 1.596 43.798 42.059 0.238 0.000 1.276 211 L HN 0.339 nan 8.230 nan 0.000 0.403 212 K N 5.010 125.453 120.400 0.071 0.000 2.156 212 K HA 0.586 4.906 4.320 0.000 0.000 0.254 212 K C -0.913 175.701 176.600 0.023 0.000 0.950 212 K CA -0.881 55.442 56.287 0.059 0.000 0.849 212 K CB 1.720 34.244 32.500 0.040 0.000 1.100 212 K HN 0.513 nan 8.250 nan 0.000 0.434 213 L N 1.726 122.967 121.223 0.029 0.000 2.559 213 L HA -0.027 4.313 4.340 0.000 0.000 0.274 213 L C 1.328 178.193 176.870 -0.008 0.000 1.205 213 L CA 0.920 55.761 54.840 0.002 0.000 0.907 213 L CB -0.195 41.875 42.059 0.018 0.000 1.153 213 L HN 1.133 nan 8.230 nan 0.000 0.490 214 G N 1.595 110.383 108.800 -0.021 0.000 2.195 214 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 214 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 214 G C 0.089 174.977 174.900 -0.020 0.000 0.984 214 G CA -0.264 44.821 45.100 -0.025 0.000 0.633 214 G HN 0.609 nan 8.290 nan 0.000 0.525 215 D N 0.407 120.796 120.400 -0.018 0.000 2.372 215 D HA 0.458 5.098 4.640 0.000 0.000 0.243 215 D C 0.951 177.246 176.300 -0.009 0.000 1.121 215 D CA 0.113 54.106 54.000 -0.012 0.000 0.898 215 D CB 0.788 41.583 40.800 -0.008 0.000 1.202 215 D HN 0.340 nan 8.370 nan 0.000 0.428 216 I N 2.002 122.572 120.570 0.000 0.000 2.342 216 I HA 0.202 4.372 4.170 0.000 0.000 0.291 216 I C 0.276 176.388 176.117 -0.009 0.000 1.010 216 I CA -0.601 60.701 61.300 0.003 0.000 1.308 216 I CB 1.036 39.046 38.000 0.017 0.000 1.400 216 I HN 0.060 nan 8.210 nan 0.000 0.488 217 V N 3.050 122.953 119.914 -0.018 0.000 3.001 217 V HA 0.954 5.075 4.120 0.000 0.000 0.314 217 V C -0.246 175.830 176.094 -0.029 0.000 1.099 217 V CA -0.798 61.484 62.300 -0.030 0.000 0.989 217 V CB 1.716 33.509 31.823 -0.050 0.000 1.040 217 V HN 0.749 nan 8.190 nan 0.000 0.434 218 A N 3.153 125.951 122.820 -0.037 0.000 2.312 218 A HA 0.903 5.223 4.320 0.000 0.000 0.328 218 A C -0.516 177.033 177.584 -0.058 0.000 1.158 218 A CA -0.755 51.260 52.037 -0.037 0.000 0.821 218 A CB 0.711 19.690 19.000 -0.035 0.000 1.170 218 A HN 0.923 nan 8.150 nan 0.000 0.490 219 I N 2.029 122.570 120.570 -0.049 0.000 2.382 219 I HA 0.193 4.364 4.170 0.000 0.000 0.286 219 I C -0.113 175.964 176.117 -0.066 0.000 1.002 219 I CA -0.194 61.053 61.300 -0.088 0.000 1.135 219 I CB 1.691 39.648 38.000 -0.072 0.000 1.288 219 I HN 0.715 nan 8.210 nan 0.000 0.448 220 Q N 5.290 125.034 119.800 -0.092 0.000 2.314 220 Q HA 0.131 4.471 4.340 0.000 0.000 0.258 220 Q C -0.357 175.621 176.000 -0.037 0.000 0.954 220 Q CA -0.143 55.628 55.803 -0.055 0.000 0.890 220 Q CB 0.691 29.402 28.738 -0.046 0.000 1.210 220 Q HN 0.530 nan 8.270 nan 0.000 0.410 221 D N 0.891 121.277 120.400 -0.023 0.000 2.981 221 D HA -0.186 4.454 4.640 0.000 0.000 0.223 221 D C -0.795 175.539 176.300 0.057 0.000 1.151 221 D CA 1.124 55.078 54.000 -0.078 0.000 0.827 221 D CB -1.290 39.459 40.800 -0.086 0.000 1.101 221 D HN 0.627 nan 8.370 nan 0.000 0.426 222 H N 0.151 119.195 119.070 -0.043 0.000 2.547 222 H HA 0.374 4.930 4.556 0.000 0.000 0.342 222 H C -0.510 174.810 175.328 -0.014 0.000 1.048 222 H CA -0.851 55.205 56.048 0.014 0.000 1.204 222 H CB 1.728 31.568 29.762 0.131 0.000 1.493 222 H HN -0.069 nan 8.280 nan 0.000 0.511 223 D N 1.782 122.194 120.400 0.020 0.000 2.177 223 D HA 0.108 4.748 4.640 0.000 0.000 0.247 223 D C -0.077 176.190 176.300 -0.056 0.000 1.063 223 D CA -0.398 53.587 54.000 -0.024 0.000 0.867 223 D CB 0.857 41.630 40.800 -0.045 0.000 1.168 223 D HN 0.457 nan 8.370 nan 0.000 0.445 224 N N 2.442 121.102 118.700 -0.068 0.000 2.517 224 N HA 0.065 4.805 4.740 0.000 0.000 0.285 224 N C 0.155 175.554 175.510 -0.184 0.000 1.528 224 N CA -0.061 52.922 53.050 -0.112 0.000 0.892 224 N CB 1.088 39.538 38.487 -0.062 0.000 1.356 224 N HN 0.232 nan 8.380 nan 0.000 0.495 225 S N -0.243 115.306 115.700 -0.251 0.000 2.387 225 S HA 0.025 4.495 4.470 0.000 0.000 0.226 225 S C 0.712 174.738 174.600 -0.957 0.000 1.026 225 S CA 1.228 59.093 58.200 -0.558 0.000 0.972 225 S CB 0.215 63.091 63.200 -0.541 0.000 0.814 225 S HN 0.415 nan 8.310 nan 0.000 0.477 226 Y N 0.267 120.536 120.300 -0.051 0.000 3.131 226 Y HA 0.483 5.033 4.550 0.000 0.000 0.163 226 Y C 1.618 177.479 175.900 -0.065 0.000 0.886 226 Y CA -0.555 57.515 58.100 -0.050 0.000 1.800 226 Y CB -0.897 37.538 38.460 -0.042 0.000 1.321 226 Y HN 0.167 nan 8.280 nan 0.000 0.387 227 G N 0.932 109.785 108.800 0.089 0.000 2.606 227 G HA2 0.404 4.364 3.960 0.000 0.000 0.252 227 G HA3 0.404 4.364 3.960 0.000 0.000 0.252 227 G C -0.859 173.975 174.900 -0.109 0.000 1.206 227 G CA -0.320 44.771 45.100 -0.015 0.000 0.861 227 G HN 0.049 nan 8.290 nan 0.000 0.561 228 V N 0.952 120.756 119.914 -0.183 0.000 2.530 228 V HA 0.517 4.637 4.120 0.000 0.000 0.282 228 V C 1.316 177.169 176.094 -0.401 0.000 1.048 228 V CA 1.111 63.190 62.300 -0.369 0.000 0.997 228 V CB 0.588 32.122 31.823 -0.482 0.000 0.987 228 V HN 1.761 nan 8.190 nan 0.000 0.477 229 G N 3.669 112.188 108.800 -0.469 0.000 2.171 229 G HA2 -0.235 3.725 3.960 0.000 0.000 0.238 229 G HA3 -0.235 3.725 3.960 0.000 0.000 0.238 229 G C 0.049 174.615 174.900 -0.557 0.000 1.039 229 G CA 0.195 44.975 45.100 -0.534 0.000 0.759 229 G HN 0.882 nan 8.290 nan 0.000 0.501 230 K N 0.520 120.720 120.400 -0.334 0.000 2.382 230 K HA 0.364 4.684 4.320 0.000 0.000 0.286 230 K C 0.345 176.836 176.600 -0.182 0.000 1.062 230 K CA -0.844 55.334 56.287 -0.183 0.000 1.000 230 K CB -0.274 32.175 32.500 -0.085 0.000 0.954 230 K HN 0.377 nan 8.250 nan 0.000 0.470 231 Y N 4.682 124.882 120.300 -0.167 0.000 2.544 231 Y HA 0.136 4.686 4.550 0.000 0.000 0.330 231 Y C -0.225 175.701 175.900 0.043 0.000 1.136 231 Y CA 0.406 58.528 58.100 0.037 0.000 1.417 231 Y CB 0.445 38.962 38.460 0.094 0.000 1.229 231 Y HN 0.686 nan 8.280 nan 0.000 0.532 232 R N 5.586 125.655 120.500 -0.719 0.000 2.518 232 R HA 0.241 4.581 4.340 0.000 0.000 0.287 232 R C -1.530 174.408 176.300 -0.604 0.000 1.135 232 R CA -1.033 54.743 56.100 -0.540 0.000 0.967 232 R CB 0.799 30.977 30.300 -0.203 0.000 1.212 232 R HN 0.616 nan 8.270 nan 0.000 0.422 233 K N 2.594 122.672 120.400 -0.537 0.000 2.453 233 K HA 0.166 4.486 4.320 0.000 0.000 0.280 233 K C 0.858 177.371 176.600 -0.144 0.000 1.045 233 K CA 1.928 58.053 56.287 -0.270 0.000 1.059 233 K CB 0.368 32.832 32.500 -0.059 0.000 0.901 233 K HN 0.790 nan 8.250 nan 0.000 0.475 234 G N 2.068 110.803 108.800 -0.109 0.000 2.195 234 G HA2 -0.243 3.717 3.960 0.000 0.000 0.246 234 G HA3 -0.243 3.717 3.960 0.000 0.000 0.246 234 G C 0.223 175.083 174.900 -0.068 0.000 0.984 234 G CA -0.001 45.058 45.100 -0.067 0.000 0.633 234 G HN 0.944 nan 8.290 nan 0.000 0.525 235 A N -0.620 122.145 122.820 -0.091 0.000 2.351 235 A HA 0.812 5.132 4.320 0.000 0.000 0.257 235 A C 0.259 177.820 177.584 -0.039 0.000 1.087 235 A CA 0.447 52.448 52.037 -0.060 0.000 0.798 235 A CB 1.605 20.567 19.000 -0.064 0.000 1.033 235 A HN 1.705 nan 8.150 nan 0.000 0.488 236 V N 1.244 121.144 119.914 -0.023 0.000 2.841 236 V HA 0.695 4.815 4.120 0.000 0.000 0.310 236 V C -0.347 175.749 176.094 0.004 0.000 1.090 236 V CA -0.260 62.032 62.300 -0.012 0.000 0.930 236 V CB 2.457 34.263 31.823 -0.029 0.000 1.014 236 V HN 1.027 nan 8.190 nan 0.000 0.425 237 S N 6.371 122.087 115.700 0.026 0.000 2.568 237 S HA 0.747 5.217 4.470 0.000 0.000 0.302 237 S C -0.966 173.648 174.600 0.023 0.000 1.082 237 S CA -0.586 57.637 58.200 0.038 0.000 1.009 237 S CB 1.604 64.862 63.200 0.097 0.000 1.069 237 S HN 0.617 nan 8.310 nan 0.000 0.500 238 I N 1.903 122.487 120.570 0.024 0.000 2.474 238 I HA 0.726 4.896 4.170 0.000 0.000 0.294 238 I C 0.621 176.758 176.117 0.032 0.000 1.005 238 I CA -0.251 61.061 61.300 0.020 0.000 1.113 238 I CB 1.121 39.134 38.000 0.022 0.000 1.289 238 I HN 0.804 nan 8.210 nan 0.000 0.436 239 G N 4.260 113.072 108.800 0.020 0.000 2.727 239 G HA2 0.665 4.625 3.960 0.000 0.000 0.289 239 G HA3 0.665 4.625 3.960 0.000 0.000 0.289 239 G C -1.844 173.060 174.900 0.006 0.000 1.418 239 G CA -0.421 44.693 45.100 0.023 0.000 0.818 239 G HN 0.286 nan 8.290 nan 0.000 0.486 240 V N 0.313 120.230 119.914 0.005 0.000 2.487 240 V HA 0.428 4.548 4.120 0.000 0.000 0.298 240 V C 0.127 176.200 176.094 -0.034 0.000 1.028 240 V CA -0.762 61.534 62.300 -0.005 0.000 0.860 240 V CB 1.598 33.428 31.823 0.012 0.000 0.991 240 V HN 0.601 nan 8.190 nan 0.000 0.427 241 V N 5.773 125.654 119.914 -0.054 0.000 2.521 241 V HA 0.114 4.234 4.120 0.000 0.000 0.286 241 V C 1.000 177.041 176.094 -0.088 0.000 1.034 241 V CA 0.739 62.980 62.300 -0.100 0.000 1.045 241 V CB 1.282 33.051 31.823 -0.089 0.000 0.974 241 V HN 0.874 nan 8.190 nan 0.000 0.480 242 V N 1.533 121.365 119.914 -0.136 0.000 3.562 242 V HA 0.428 4.548 4.120 0.000 0.000 0.270 242 V C 0.229 176.312 176.094 -0.017 0.000 1.418 242 V CA 0.770 63.036 62.300 -0.056 0.000 1.033 242 V CB -0.371 31.451 31.823 -0.001 0.000 0.820 242 V HN 1.042 nan 8.190 nan 0.000 0.441 243 H N -0.683 118.328 119.070 -0.098 0.000 2.960 243 H HA 0.803 5.359 4.556 0.000 0.000 0.323 243 H C -0.268 174.967 175.328 -0.155 0.000 1.326 243 H CA -0.226 55.746 56.048 -0.126 0.000 1.124 243 H CB 0.919 30.572 29.762 -0.181 0.000 1.853 243 H HN 0.232 nan 8.280 nan 0.000 0.536 244 S N 0.842 116.632 115.700 0.150 0.000 2.645 244 S HA 0.653 5.123 4.470 0.000 0.000 0.266 244 S C 0.655 175.221 174.600 -0.057 0.000 1.258 244 S CA -0.470 57.732 58.200 0.004 0.000 0.990 244 S CB 0.465 63.683 63.200 0.030 0.000 0.967 244 S HN 1.118 nan 8.310 nan 0.000 0.556 245 A N 0.082 122.752 122.820 -0.250 0.000 2.536 245 A HA 0.431 4.751 4.320 0.000 0.000 0.234 245 A C 0.375 177.882 177.584 -0.129 0.000 1.076 245 A CA -0.253 51.615 52.037 -0.282 0.000 0.769 245 A CB -1.008 17.747 19.000 -0.407 0.000 1.020 245 A HN 0.996 nan 8.150 nan 0.000 0.508 246 C N -0.485 118.750 119.300 -0.108 0.000 2.889 246 C HA 0.574 5.034 4.460 0.000 0.000 0.307 246 C C 1.626 176.631 174.990 0.024 0.000 1.251 246 C CA 0.055 59.015 59.018 -0.096 0.000 1.593 246 C CB 1.380 28.964 27.740 -0.261 0.000 2.104 246 C HN 1.054 nan 8.230 nan 0.000 0.476 247 V N -0.850 119.096 119.914 0.053 0.000 3.471 247 V HA 0.170 4.290 4.120 0.000 0.000 0.258 247 V C 0.713 176.858 176.094 0.086 0.000 1.192 247 V CA 0.688 63.032 62.300 0.073 0.000 1.116 247 V CB -0.414 31.452 31.823 0.072 0.000 0.792 247 V HN 0.705 nan 8.190 nan 0.000 0.459 248 S N 1.503 117.264 115.700 0.100 0.000 2.632 248 S HA 0.762 5.232 4.470 0.000 0.000 0.271 248 S C 0.482 175.203 174.600 0.201 0.000 1.260 248 S CA 0.100 58.379 58.200 0.131 0.000 1.010 248 S CB 1.325 64.584 63.200 0.097 0.000 0.965 248 S HN 0.915 nan 8.310 nan 0.000 0.534 249 A N 0.922 123.848 122.820 0.176 0.000 2.520 249 A HA 0.499 4.819 4.320 0.000 0.000 0.245 249 A C 1.473 179.171 177.584 0.189 0.000 1.072 249 A CA 0.294 52.420 52.037 0.149 0.000 0.761 249 A CB -1.132 17.931 19.000 0.105 0.000 1.004 249 A HN 1.783 nan 8.150 nan 0.000 0.499 250 G N 1.443 110.309 108.800 0.110 0.000 2.199 250 G HA2 -0.188 3.773 3.960 0.000 0.000 0.254 250 G HA3 -0.188 3.773 3.960 0.000 0.000 0.254 250 G C 0.249 175.093 174.900 -0.093 0.000 0.982 250 G CA 0.547 45.655 45.100 0.014 0.000 0.632 250 G HN 1.041 nan 8.290 nan 0.000 0.529 251 H N -0.010 119.109 119.070 0.082 0.000 2.737 251 H HA 0.689 5.245 4.556 0.000 0.000 0.358 251 H C 0.601 175.925 175.328 -0.006 0.000 1.187 251 H CA 0.279 56.369 56.048 0.070 0.000 1.221 251 H CB 1.892 31.724 29.762 0.117 0.000 1.799 251 H HN 0.979 nan 8.280 nan 0.000 0.568 252 G N 0.509 109.343 108.800 0.056 0.000 2.317 252 G HA2 0.099 4.059 3.960 0.000 0.000 0.293 252 G HA3 0.099 4.059 3.960 0.000 0.000 0.293 252 G C -3.231 171.591 174.900 -0.131 0.000 1.287 252 G CA -1.035 44.038 45.100 -0.046 0.000 0.850 252 G HN 0.229 nan 8.290 nan 0.000 0.515 253 P HA 0.353 nan 4.420 nan 0.000 0.268 253 P C 0.577 177.561 177.300 -0.527 0.000 1.204 253 P CA 0.585 63.432 63.100 -0.421 0.000 0.768 253 P CB 0.914 32.408 31.700 -0.343 0.000 0.842 254 G N 2.092 110.253 108.800 -1.065 0.000 2.444 254 G HA2 0.464 4.424 3.960 0.000 0.000 0.268 254 G HA3 0.464 4.424 3.960 0.000 0.000 0.268 254 G C -0.973 173.714 174.900 -0.354 0.000 1.203 254 G CA -0.272 44.423 45.100 -0.676 0.000 0.835 254 G HN 0.353 nan 8.290 nan 0.000 0.543 255 V N 1.813 121.621 119.914 -0.178 0.000 2.531 255 V HA 0.315 4.435 4.120 0.000 0.000 0.301 255 V C -0.154 175.968 176.094 0.047 0.000 1.034 255 V CA -0.709 61.534 62.300 -0.096 0.000 0.865 255 V CB 1.799 33.526 31.823 -0.160 0.000 0.995 255 V HN 0.535 nan 8.190 nan 0.000 0.424 256 V N 5.693 125.636 119.914 0.048 0.000 2.407 256 V HA 0.330 4.451 4.120 0.000 0.000 0.278 256 V C 0.179 176.321 176.094 0.080 0.000 1.037 256 V CA -0.489 61.863 62.300 0.088 0.000 0.900 256 V CB 1.830 33.694 31.823 0.068 0.000 0.983 256 V HN 0.636 nan 8.190 nan 0.000 0.459 257 V N 6.939 126.915 119.914 0.103 0.000 2.555 257 V HA 0.169 4.289 4.120 0.000 0.000 0.286 257 V C 1.039 177.153 176.094 0.032 0.000 1.044 257 V CA 0.399 62.748 62.300 0.081 0.000 1.026 257 V CB 1.108 32.984 31.823 0.090 0.000 0.981 257 V HN 0.896 nan 8.190 nan 0.000 0.480 258 I N 1.575 122.161 120.570 0.027 0.000 4.187 258 I HA 0.484 4.654 4.170 0.000 0.000 0.326 258 I C 0.404 176.518 176.117 -0.004 0.000 1.302 258 I CA 0.418 61.723 61.300 0.010 0.000 1.196 258 I CB 0.505 38.532 38.000 0.045 0.000 1.095 258 I HN 0.564 nan 8.210 nan 0.000 0.411 259 M N 1.160 120.765 119.600 0.008 0.000 2.365 259 M HA 0.500 4.980 4.480 0.000 0.000 0.287 259 M C -1.554 174.738 176.300 -0.012 0.000 1.154 259 M CA -0.176 55.123 55.300 -0.002 0.000 0.941 259 M CB 2.449 35.079 32.600 0.049 0.000 1.704 259 M HN 0.054 nan 8.290 nan 0.000 0.479 260 T N 2.481 117.013 114.554 -0.038 0.000 2.923 260 T HA 0.937 5.287 4.350 0.000 0.000 0.311 260 T C -0.756 173.916 174.700 -0.046 0.000 1.183 260 T CA 0.458 62.536 62.100 -0.037 0.000 1.020 260 T CB 1.912 70.750 68.868 -0.050 0.000 1.165 260 T HN 1.171 nan 8.240 nan 0.000 0.482 261 G N 2.491 111.269 108.800 -0.036 0.000 2.360 261 G HA2 0.365 4.325 3.960 0.000 0.000 0.276 261 G HA3 0.365 4.325 3.960 0.000 0.000 0.276 261 G C -1.785 173.096 174.900 -0.031 0.000 1.256 261 G CA -0.499 44.581 45.100 -0.034 0.000 0.890 261 G HN 0.843 nan 8.290 nan 0.000 0.486 262 D N -0.336 120.047 120.400 -0.028 0.000 2.225 262 D HA 0.411 5.051 4.640 0.000 0.000 0.249 262 D C 1.724 178.001 176.300 -0.038 0.000 1.052 262 D CA 0.161 54.142 54.000 -0.030 0.000 0.909 262 D CB 1.345 42.132 40.800 -0.021 0.000 1.186 262 D HN 0.548 nan 8.370 nan 0.000 0.431 263 E N 0.770 120.946 120.200 -0.040 0.000 2.265 263 E HA -0.194 4.156 4.350 0.000 0.000 0.196 263 E C 1.243 177.813 176.600 -0.051 0.000 0.996 263 E CA 1.001 57.373 56.400 -0.047 0.000 0.832 263 E CB -0.157 29.519 29.700 -0.041 0.000 0.756 263 E HN 0.350 nan 8.360 nan 0.000 0.491 264 S N 0.243 115.921 115.700 -0.038 0.000 2.481 264 S HA 0.019 4.489 4.470 0.000 0.000 0.231 264 S C 1.719 176.294 174.600 -0.040 0.000 0.996 264 S CA 0.272 58.452 58.200 -0.033 0.000 0.942 264 S CB 0.157 63.347 63.200 -0.017 0.000 0.768 264 S HN 0.113 nan 8.310 nan 0.000 0.520 265 K N 0.451 120.824 120.400 -0.046 0.000 2.350 265 K HA 0.419 4.739 4.320 0.000 0.000 0.196 265 K C 0.298 176.831 176.600 -0.111 0.000 1.084 265 K CA 0.241 56.493 56.287 -0.059 0.000 0.967 265 K CB 0.344 32.825 32.500 -0.030 0.000 0.950 265 K HN 0.430 nan 8.250 nan 0.000 0.512 266 I N 2.716 123.225 120.570 -0.102 0.000 2.339 266 I HA 0.245 4.415 4.170 0.000 0.000 0.290 266 I C -0.394 175.643 176.117 -0.135 0.000 0.994 266 I CA -0.541 60.690 61.300 -0.116 0.000 1.191 266 I CB 1.206 39.161 38.000 -0.075 0.000 1.343 266 I HN -0.211 nan 8.210 nan 0.000 0.458 267 L N 8.395 129.500 121.223 -0.198 0.000 2.337 267 L HA 0.428 4.768 4.340 0.000 0.000 0.269 267 L C -2.482 174.309 176.870 -0.132 0.000 1.018 267 L CA -1.826 52.888 54.840 -0.211 0.000 0.876 267 L CB 1.159 42.966 42.059 -0.420 0.000 1.236 267 L HN 0.257 nan 8.230 nan 0.000 0.436 268 P HA 0.195 nan 4.420 nan 0.000 0.276 268 P C -0.829 176.460 177.300 -0.019 0.000 1.230 268 P CA -0.153 62.923 63.100 -0.040 0.000 0.776 268 P CB 0.897 32.576 31.700 -0.035 0.000 0.888 269 E N 1.020 121.222 120.200 0.003 0.000 2.185 269 E HA 0.160 4.510 4.350 0.000 0.000 0.261 269 E C -0.648 175.956 176.600 0.007 0.000 0.879 269 E CA -0.584 55.827 56.400 0.018 0.000 0.756 269 E CB 0.991 30.722 29.700 0.052 0.000 1.152 269 E HN 0.371 nan 8.360 nan 0.000 0.416 270 E N 3.503 123.704 120.200 0.000 0.000 2.217 270 E HA 0.206 4.556 4.350 0.000 0.000 0.279 270 E C -0.475 176.124 176.600 -0.002 0.000 1.068 270 E CA -0.452 55.945 56.400 -0.005 0.000 0.882 270 E CB 0.497 30.192 29.700 -0.010 0.000 1.039 270 E HN 0.315 nan 8.360 nan 0.000 0.418 271 V N 1.265 121.177 119.914 -0.003 0.000 3.181 271 V HA 0.401 4.521 4.120 0.000 0.000 0.314 271 V C 0.585 176.675 176.094 -0.006 0.000 1.173 271 V CA -0.632 61.666 62.300 -0.003 0.000 1.052 271 V CB 1.632 33.456 31.823 0.001 0.000 1.123 271 V HN 0.650 nan 8.190 nan 0.000 0.454 272 E N 0.102 120.298 120.200 -0.007 0.000 2.072 272 E HA 0.113 4.463 4.350 0.000 0.000 0.190 272 E C 0.974 177.567 176.600 -0.011 0.000 0.982 272 E CA 1.231 57.625 56.400 -0.010 0.000 0.803 272 E CB 0.077 29.771 29.700 -0.011 0.000 0.755 272 E HN 0.612 nan 8.360 nan 0.000 0.453 273 R N -0.481 120.013 120.500 -0.010 0.000 2.564 273 R HA 0.666 5.006 4.340 0.000 0.000 0.284 273 R C -1.895 174.401 176.300 -0.006 0.000 1.031 273 R CA -0.454 55.637 56.100 -0.015 0.000 0.904 273 R CB 1.788 32.072 30.300 -0.027 0.000 1.199 273 R HN 0.065 nan 8.270 nan 0.000 0.443 274 A N 4.357 127.173 122.820 -0.007 0.000 2.741 274 A HA 0.327 4.647 4.320 0.000 0.000 0.298 274 A C -1.689 175.897 177.584 0.003 0.000 1.153 274 A CA -0.717 51.331 52.037 0.018 0.000 0.816 274 A CB 0.853 19.866 19.000 0.022 0.000 1.396 274 A HN 0.657 nan 8.150 nan 0.000 0.407 275 N N 2.645 121.327 118.700 -0.031 0.000 2.397 275 N HA 0.253 4.993 4.740 0.000 0.000 0.291 275 N C 0.875 176.299 175.510 -0.144 0.000 1.065 275 N CA -0.397 52.610 53.050 -0.072 0.000 0.884 275 N CB 1.694 40.123 38.487 -0.097 0.000 1.551 275 N HN 0.675 nan 8.380 nan 0.000 0.487 276 I N 1.266 121.807 120.570 -0.048 0.000 2.567 276 I HA -0.162 4.008 4.170 0.000 0.000 0.257 276 I C 1.759 177.744 176.117 -0.221 0.000 1.184 276 I CA 1.346 62.638 61.300 -0.014 0.000 1.451 276 I CB -0.212 37.812 38.000 0.039 0.000 1.089 276 I HN 0.402 nan 8.210 nan 0.000 0.441 277 S N 0.660 116.211 115.700 -0.248 0.000 2.469 277 S HA -0.165 4.305 4.470 0.000 0.000 0.238 277 S C 1.383 175.754 174.600 -0.381 0.000 0.998 277 S CA 1.140 59.164 58.200 -0.293 0.000 0.957 277 S CB -0.634 62.435 63.200 -0.219 0.000 0.764 277 S HN 0.512 nan 8.310 nan 0.000 0.514 278 D N 0.716 120.775 120.400 -0.568 0.000 2.348 278 D HA -0.002 4.638 4.640 0.000 0.000 0.216 278 D C 0.150 175.997 176.300 -0.756 0.000 0.970 278 D CA 0.827 54.414 54.000 -0.688 0.000 0.889 278 D CB -0.179 40.124 40.800 -0.827 0.000 0.912 278 D HN 0.702 nan 8.370 nan 0.000 0.524 279 Y N -0.335 119.866 120.300 -0.164 0.000 2.660 279 Y HA 0.381 4.931 4.550 0.000 0.000 0.254 279 Y C 0.660 176.366 175.900 -0.324 0.000 1.176 279 Y CA -0.355 57.630 58.100 -0.191 0.000 1.195 279 Y CB 0.249 38.613 38.460 -0.160 0.000 1.190 279 Y HN -0.231 nan 8.280 nan 0.000 0.535 280 L N 0.000 121.025 121.223 -0.330 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.486 54.840 -0.589 0.000 0.813 280 L CB 0.000 41.675 42.059 -0.639 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502