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_b 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 0.000 174.547 174.900 -0.588 0.000 0.946 -1 G CA 0.000 44.869 45.100 -0.385 0.000 0.502 0 H N -0.988 118.088 119.070 0.009 0.000 2.894 0 H HA 0.640 5.196 4.556 0.000 0.000 0.368 0 H C 0.186 175.544 175.328 0.051 0.000 1.181 0 H CA -0.854 55.204 56.048 0.017 0.000 1.146 0 H CB 1.796 31.565 29.762 0.013 0.000 1.839 0 H HN 0.425 nan 8.280 nan 0.000 0.557 1 M N 1.338 121.077 119.600 0.232 0.000 2.245 1 M HA 0.153 4.633 4.480 0.000 0.000 0.344 1 M C 0.234 176.632 176.300 0.165 0.000 1.170 1 M CA 0.339 55.757 55.300 0.197 0.000 1.135 1 M CB 0.514 33.262 32.600 0.247 0.000 1.574 1 M HN 0.335 nan 8.290 nan 0.000 0.452 2 R N 1.807 122.378 120.500 0.119 0.000 2.449 2 R HA 0.129 4.470 4.340 0.000 0.000 0.296 2 R C 0.042 176.382 176.300 0.066 0.000 1.047 2 R CA 0.313 56.460 56.100 0.078 0.000 1.018 2 R CB 0.203 30.528 30.300 0.042 0.000 0.962 2 R HN 0.741 nan 8.270 nan 0.000 0.428 3 T N -0.977 113.606 114.554 0.048 0.000 2.887 3 T HA 0.172 4.522 4.350 0.000 0.000 0.292 3 T C 0.472 175.178 174.700 0.009 0.000 1.087 3 T CA -1.118 60.989 62.100 0.011 0.000 1.009 3 T CB 1.423 70.279 68.868 -0.020 0.000 1.203 3 T HN 0.582 nan 8.240 nan 0.000 0.518 4 N N 0.465 119.159 118.700 -0.010 0.000 2.375 4 N HA 0.011 4.751 4.740 0.000 0.000 0.220 4 N C 1.063 176.585 175.510 0.020 0.000 1.170 4 N CA -0.439 52.614 53.050 0.005 0.000 0.833 4 N CB -0.223 38.261 38.487 -0.006 0.000 1.069 4 N HN 0.932 nan 8.380 nan 0.000 0.479 5 K N -0.332 120.083 120.400 0.026 0.000 2.209 5 K HA -0.112 4.208 4.320 0.000 0.000 0.204 5 K C 0.143 176.849 176.600 0.176 0.000 1.048 5 K CA 1.241 57.567 56.287 0.065 0.000 0.940 5 K CB 0.022 32.553 32.500 0.052 0.000 0.729 5 K HN -0.101 nan 8.250 nan 0.000 0.451 6 D N 1.225 121.703 120.400 0.130 0.000 2.312 6 D HA -0.045 4.595 4.640 0.000 0.000 0.211 6 D C 1.304 177.666 176.300 0.104 0.000 0.964 6 D CA 0.745 54.819 54.000 0.124 0.000 0.877 6 D CB 0.095 40.945 40.800 0.082 0.000 0.924 6 D HN 0.358 nan 8.370 nan 0.000 0.515 7 R N -0.172 120.381 120.500 0.088 0.000 2.317 7 R HA 0.220 4.560 4.340 0.000 0.000 0.208 7 R C 0.470 176.825 176.300 0.090 0.000 0.914 7 R CA -0.099 56.043 56.100 0.071 0.000 1.060 7 R CB 0.405 30.731 30.300 0.044 0.000 1.015 7 R HN 0.101 nan 8.270 nan 0.000 0.498 8 L N 1.391 122.702 121.223 0.146 0.000 2.397 8 L HA 0.189 4.529 4.340 0.000 0.000 0.271 8 L C 0.119 177.124 176.870 0.225 0.000 1.148 8 L CA -0.518 54.430 54.840 0.181 0.000 0.825 8 L CB 1.187 43.373 42.059 0.211 0.000 1.117 8 L HN -0.177 nan 8.230 nan 0.000 0.456 9 V N 3.629 123.648 119.914 0.176 0.000 2.465 9 V HA 0.319 4.439 4.120 0.000 0.000 0.279 9 V C 0.240 176.449 176.094 0.192 0.000 1.045 9 V CA -0.496 61.887 62.300 0.138 0.000 0.938 9 V CB 1.382 33.255 31.823 0.084 0.000 0.986 9 V HN 0.651 nan 8.190 nan 0.000 0.467 10 R N 3.938 124.496 120.500 0.096 0.000 2.338 10 R HA 0.772 5.112 4.340 0.000 0.000 0.317 10 R C -1.076 175.239 176.300 0.024 0.000 0.968 10 R CA -0.359 55.764 56.100 0.038 0.000 0.849 10 R CB 1.271 31.450 30.300 -0.202 0.000 1.128 10 R HN 0.770 nan 8.270 nan 0.000 0.448 11 I N 1.806 122.407 120.570 0.051 0.000 2.841 11 I HA 0.235 4.405 4.170 0.000 0.000 0.298 11 I C -0.806 175.335 176.117 0.040 0.000 1.304 11 I CA -0.594 60.729 61.300 0.038 0.000 1.019 11 I CB 2.422 40.450 38.000 0.047 0.000 1.282 11 I HN 0.733 nan 8.210 nan 0.000 0.432 12 S N 5.711 121.427 115.700 0.027 0.000 2.455 12 S HA 0.498 4.968 4.470 0.000 0.000 0.278 12 S C -0.649 173.971 174.600 0.032 0.000 1.216 12 S CA -0.546 57.669 58.200 0.026 0.000 1.055 12 S CB 0.842 64.052 63.200 0.016 0.000 0.939 12 S HN 0.355 nan 8.310 nan 0.000 0.494 13 V N 4.776 124.714 119.914 0.039 0.000 2.384 13 V HA 0.491 4.611 4.120 0.000 0.000 0.287 13 V C 0.152 176.268 176.094 0.036 0.000 1.020 13 V CA -0.721 61.603 62.300 0.040 0.000 0.850 13 V CB 1.541 33.393 31.823 0.049 0.000 0.987 13 V HN 0.939 nan 8.190 nan 0.000 0.436 14 V N 2.756 122.688 119.914 0.030 0.000 2.713 14 V HA 1.114 5.234 4.120 0.000 0.000 0.307 14 V C 0.344 176.454 176.094 0.027 0.000 1.052 14 V CA 0.010 62.325 62.300 0.026 0.000 0.967 14 V CB 1.263 33.097 31.823 0.019 0.000 1.019 14 V HN 0.973 nan 8.190 nan 0.000 0.459 15 G N 2.390 111.205 108.800 0.024 0.000 2.706 15 G HA2 0.732 4.692 3.960 0.000 0.000 0.307 15 G HA3 0.732 4.692 3.960 0.000 0.000 0.307 15 G C -1.398 173.507 174.900 0.009 0.000 1.307 15 G CA -0.225 44.886 45.100 0.019 0.000 0.790 15 G HN 1.184 nan 8.290 nan 0.000 0.503 16 E N -1.119 119.079 120.200 -0.003 0.000 2.408 16 E HA 0.558 4.908 4.350 0.000 0.000 0.275 16 E C -0.989 175.588 176.600 -0.038 0.000 0.935 16 E CA -1.003 55.388 56.400 -0.016 0.000 0.775 16 E CB 2.226 31.916 29.700 -0.017 0.000 1.277 16 E HN 0.411 nan 8.360 nan 0.000 0.455 17 I N 1.810 122.353 120.570 -0.044 0.000 2.668 17 I HA 0.129 4.299 4.170 0.000 0.000 0.285 17 I C 0.499 176.558 176.117 -0.097 0.000 1.168 17 I CA 0.019 61.276 61.300 -0.071 0.000 1.424 17 I CB 0.556 38.516 38.000 -0.067 0.000 1.377 17 I HN 0.623 nan 8.210 nan 0.000 0.560 18 A N 9.913 132.633 122.820 -0.166 0.000 2.340 18 A HA 0.550 4.870 4.320 0.000 0.000 0.268 18 A C -2.199 175.309 177.584 -0.127 0.000 1.100 18 A CA -1.300 50.625 52.037 -0.187 0.000 0.803 18 A CB -0.063 18.673 19.000 -0.441 0.000 1.043 18 A HN 0.477 nan 8.150 nan 0.000 0.488 19 P HA 0.299 nan 4.420 nan 0.000 0.274 19 P C -0.145 177.139 177.300 -0.027 0.000 1.237 19 P CA -0.043 63.033 63.100 -0.040 0.000 0.793 19 P CB 0.654 32.344 31.700 -0.016 0.000 0.977 20 A N 2.687 125.495 122.820 -0.020 0.000 2.540 20 A HA 0.097 4.417 4.320 0.000 0.000 0.239 20 A C 0.304 177.895 177.584 0.011 0.000 1.061 20 A CA 0.550 52.585 52.037 -0.003 0.000 0.758 20 A CB -0.601 18.396 19.000 -0.005 0.000 0.991 20 A HN 0.461 nan 8.150 nan 0.000 0.502 21 K N 1.405 121.819 120.400 0.024 0.000 2.378 21 K HA 0.727 5.047 4.320 0.000 0.000 0.252 21 K C -1.151 175.444 176.600 -0.008 0.000 0.931 21 K CA -0.200 56.096 56.287 0.015 0.000 0.794 21 K CB 2.102 34.624 32.500 0.037 0.000 1.181 21 K HN 0.798 nan 8.250 nan 0.000 0.425 22 M N 1.901 121.490 119.600 -0.018 0.000 2.325 22 M HA 0.312 4.792 4.480 0.000 0.000 0.285 22 M C 0.078 176.360 176.300 -0.029 0.000 1.119 22 M CA -0.540 54.744 55.300 -0.028 0.000 0.959 22 M CB 2.426 35.010 32.600 -0.027 0.000 1.737 22 M HN 0.435 nan 8.290 nan 0.000 0.486 23 R N 0.284 120.765 120.500 -0.032 0.000 2.297 23 R HA 0.256 4.597 4.340 0.000 0.000 0.197 23 R C 0.236 176.527 176.300 -0.015 0.000 0.943 23 R CA 0.238 56.323 56.100 -0.024 0.000 1.038 23 R CB 0.637 30.920 30.300 -0.028 0.000 0.957 23 R HN 0.609 nan 8.270 nan 0.000 0.484 24 S N -1.365 114.325 115.700 -0.017 0.000 2.565 24 S HA 0.300 4.770 4.470 0.000 0.000 0.269 24 S C -2.325 172.235 174.600 -0.067 0.000 1.153 24 S CA -1.451 56.738 58.200 -0.017 0.000 0.835 24 S CB 1.625 64.852 63.200 0.044 0.000 1.122 24 S HN -0.169 nan 8.310 nan 0.000 0.462 25 P HA 0.073 nan 4.420 nan 0.000 0.223 25 P C -0.443 176.703 177.300 -0.257 0.000 1.151 25 P CA 0.979 63.905 63.100 -0.289 0.000 0.787 25 P CB -0.167 31.228 31.700 -0.509 0.000 0.788 26 Y N -0.233 120.073 120.300 0.009 0.000 2.342 26 Y HA 0.368 4.918 4.550 0.000 0.000 0.334 26 Y C 0.942 176.849 175.900 0.011 0.000 1.067 26 Y CA -0.821 57.287 58.100 0.013 0.000 1.128 26 Y CB 1.039 39.507 38.460 0.013 0.000 1.200 26 Y HN -0.273 nan 8.280 nan 0.000 0.464 27 S N 2.095 117.911 115.700 0.194 0.000 2.462 27 S HA 0.522 4.992 4.470 0.000 0.000 0.294 27 S C -0.656 174.007 174.600 0.106 0.000 1.144 27 S CA -0.821 57.450 58.200 0.118 0.000 1.088 27 S CB 0.931 64.187 63.200 0.094 0.000 1.009 27 S HN 0.349 nan 8.310 nan 0.000 0.484 28 V N 3.958 123.916 119.914 0.075 0.000 2.432 28 V HA 0.358 4.478 4.120 0.000 0.000 0.275 28 V C 0.981 177.107 176.094 0.053 0.000 1.043 28 V CA -0.759 61.570 62.300 0.049 0.000 0.925 28 V CB 0.937 32.783 31.823 0.040 0.000 0.985 28 V HN 1.016 nan 8.190 nan 0.000 0.466 29 T N 0.667 115.248 114.554 0.044 0.000 2.816 29 T HA 0.128 4.478 4.350 0.000 0.000 0.282 29 T C 1.517 176.248 174.700 0.052 0.000 0.993 29 T CA 0.239 62.370 62.100 0.051 0.000 0.994 29 T CB 1.161 70.056 68.868 0.044 0.000 1.025 29 T HN 0.875 nan 8.240 nan 0.000 0.529 30 T N -1.421 113.169 114.554 0.060 0.000 2.897 30 T HA -0.094 4.256 4.350 0.000 0.000 0.271 30 T C 1.203 175.926 174.700 0.039 0.000 1.084 30 T CA 1.214 63.348 62.100 0.057 0.000 1.123 30 T CB -0.532 68.373 68.868 0.061 0.000 0.865 30 T HN 0.694 nan 8.240 nan 0.000 0.496 31 E N 1.033 121.252 120.200 0.032 0.000 2.489 31 E HA 0.376 4.726 4.350 0.000 0.000 0.193 31 E C 1.504 178.112 176.600 0.013 0.000 1.057 31 E CA 0.499 56.911 56.400 0.021 0.000 0.866 31 E CB -0.418 29.293 29.700 0.018 0.000 0.916 31 E HN 0.654 nan 8.360 nan 0.000 0.500 32 G N 1.199 110.007 108.800 0.015 0.000 2.160 32 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 32 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 32 G C 0.454 175.345 174.900 -0.015 0.000 1.022 32 G CA 0.601 45.702 45.100 0.003 0.000 0.741 32 G HN 0.399 nan 8.290 nan 0.000 0.508 33 T N -2.752 111.795 114.554 -0.012 0.000 2.948 33 T HA 0.828 5.178 4.350 0.000 0.000 0.285 33 T C 0.301 174.978 174.700 -0.038 0.000 1.019 33 T CA -0.254 61.827 62.100 -0.031 0.000 1.013 33 T CB 2.521 71.382 68.868 -0.013 0.000 1.117 33 T HN 1.625 nan 8.240 nan 0.000 0.533 34 V N -0.739 119.126 119.914 -0.081 0.000 2.581 34 V HA 0.836 4.956 4.120 0.000 0.000 0.303 34 V C -0.570 175.548 176.094 0.040 0.000 1.041 34 V CA -1.238 61.016 62.300 -0.076 0.000 0.907 34 V CB 1.227 32.804 31.823 -0.410 0.000 0.994 34 V HN 1.021 nan 8.190 nan 0.000 0.442 35 R N 2.383 122.968 120.500 0.141 0.000 2.686 35 R HA 0.697 5.037 4.340 0.000 0.000 0.283 35 R C -1.586 174.846 176.300 0.219 0.000 0.978 35 R CA -0.862 55.334 56.100 0.161 0.000 0.897 35 R CB 2.693 33.057 30.300 0.107 0.000 1.192 35 R HN 0.667 nan 8.270 nan 0.000 0.457 36 V N 5.387 125.409 119.914 0.181 0.000 2.339 36 V HA 0.354 4.474 4.120 0.000 0.000 0.261 36 V C 0.230 176.364 176.094 0.066 0.000 1.058 36 V CA -0.175 62.180 62.300 0.091 0.000 0.897 36 V CB -0.105 31.735 31.823 0.028 0.000 1.052 36 V HN 0.583 nan 8.190 nan 0.000 0.480 37 I N 2.765 123.372 120.570 0.061 0.000 2.994 37 I HA 0.733 4.903 4.170 0.000 0.000 0.306 37 I C -2.905 173.240 176.117 0.046 0.000 1.195 37 I CA -2.832 58.505 61.300 0.061 0.000 1.001 37 I CB 2.377 40.426 38.000 0.080 0.000 1.244 37 I HN 0.251 nan 8.210 nan 0.000 0.437 38 P HA 0.251 nan 4.420 nan 0.000 0.269 38 P C -0.280 177.039 177.300 0.033 0.000 1.215 38 P CA -0.165 62.953 63.100 0.030 0.000 0.780 38 P CB 1.073 32.789 31.700 0.027 0.000 0.898 39 V N 0.855 120.782 119.914 0.021 0.000 6.625 39 V HA 0.364 4.484 4.120 0.000 0.000 0.279 39 V C 0.480 176.587 176.094 0.022 0.000 1.662 39 V CA -0.484 61.834 62.300 0.029 0.000 0.603 39 V CB -0.535 31.296 31.823 0.013 0.000 1.529 39 V HN 0.358 nan 8.190 nan 0.000 0.377 40 L N -0.171 121.067 121.223 0.024 0.000 2.544 40 L HA 1.043 5.383 4.340 0.000 0.000 0.256 40 L C 0.490 177.409 176.870 0.082 0.000 1.097 40 L CA 0.308 55.184 54.840 0.059 0.000 0.812 40 L CB -0.128 41.977 42.059 0.075 0.000 1.440 40 L HN 1.183 nan 8.230 nan 0.000 0.496 41 G N -2.158 106.731 108.800 0.149 0.000 2.725 41 G HA2 0.426 4.386 3.960 0.000 0.000 0.220 41 G HA3 0.426 4.386 3.960 0.000 0.000 0.220 41 G C 0.181 175.049 174.900 -0.053 0.000 1.357 41 G CA -0.314 44.821 45.100 0.059 0.000 0.866 41 G HN 2.636 nan 8.290 nan 0.000 0.548 42 G N -1.880 106.854 108.800 -0.109 0.000 2.828 42 G HA2 0.215 4.175 3.960 0.000 0.000 0.463 42 G HA3 0.215 4.175 3.960 0.000 0.000 0.463 42 G C -0.103 174.692 174.900 -0.174 0.000 1.394 42 G CA 0.070 45.097 45.100 -0.123 0.000 0.862 42 G HN 1.767 nan 8.290 nan 0.000 0.540 43 I N 1.186 121.605 120.570 -0.253 0.000 2.322 43 I HA 0.322 4.492 4.170 0.000 0.000 0.292 43 I C 0.750 176.510 176.117 -0.596 0.000 1.060 43 I CA -0.143 60.902 61.300 -0.424 0.000 1.309 43 I CB 1.188 38.854 38.000 -0.557 0.000 1.415 43 I HN 0.417 nan 8.210 nan 0.000 0.492 44 T N 6.174 120.487 114.554 -0.402 0.000 2.733 44 T HA 0.210 4.560 4.350 0.000 0.000 0.294 44 T C 0.658 175.178 174.700 -0.301 0.000 0.956 44 T CA -0.103 61.812 62.100 -0.309 0.000 0.987 44 T CB 0.400 69.145 68.868 -0.205 0.000 0.920 44 T HN 0.327 nan 8.240 nan 0.000 0.470 45 Y N 2.093 122.356 120.300 -0.061 0.000 2.420 45 Y HA 0.044 4.595 4.550 0.000 0.000 0.292 45 Y C 2.175 178.051 175.900 -0.039 0.000 1.119 45 Y CA 0.268 58.344 58.100 -0.040 0.000 1.229 45 Y CB 0.161 38.606 38.460 -0.025 0.000 1.026 45 Y HN 0.585 nan 8.280 nan 0.000 0.554 46 N N -0.814 117.917 118.700 0.052 0.000 2.197 46 N HA 0.119 4.859 4.740 0.000 0.000 0.228 46 N C -0.995 174.425 175.510 -0.150 0.000 1.212 46 N CA 0.205 53.269 53.050 0.023 0.000 0.883 46 N CB 0.104 38.644 38.487 0.088 0.000 1.107 46 N HN -0.020 nan 8.380 nan 0.000 0.519 47 V N 1.309 121.061 119.914 -0.270 0.000 2.531 47 V HA 0.499 4.619 4.120 0.000 0.000 0.301 47 V C -0.304 175.701 176.094 -0.149 0.000 1.034 47 V CA -0.788 61.270 62.300 -0.403 0.000 0.865 47 V CB 1.672 33.022 31.823 -0.789 0.000 0.995 47 V HN 0.390 nan 8.190 nan 0.000 0.424 48 K N 2.646 123.030 120.400 -0.026 0.000 2.509 48 K HA 0.758 5.078 4.320 0.000 0.000 0.266 48 K C -1.107 175.539 176.600 0.077 0.000 0.987 48 K CA -0.909 55.415 56.287 0.061 0.000 0.868 48 K CB 2.334 34.915 32.500 0.135 0.000 1.421 48 K HN 0.312 nan 8.250 nan 0.000 0.444 49 V N 1.432 121.397 119.914 0.086 0.000 2.617 49 V HA 0.275 4.395 4.120 0.000 0.000 0.304 49 V C 1.074 177.176 176.094 0.013 0.000 1.040 49 V CA 2.523 64.841 62.300 0.029 0.000 1.149 49 V CB -0.131 31.686 31.823 -0.010 0.000 0.914 49 V HN 1.129 nan 8.190 nan 0.000 0.487 50 G N 4.420 113.229 108.800 0.015 0.000 2.254 50 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 50 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 50 G C 0.023 174.963 174.900 0.065 0.000 1.003 50 G CA 0.156 45.264 45.100 0.014 0.000 0.622 50 G HN 0.743 nan 8.290 nan 0.000 0.507 51 D N 0.702 121.174 120.400 0.120 0.000 2.371 51 D HA 0.493 5.133 4.640 0.000 0.000 0.242 51 D C 0.811 177.241 176.300 0.216 0.000 1.218 51 D CA 0.539 54.666 54.000 0.211 0.000 0.945 51 D CB 1.125 42.144 40.800 0.364 0.000 1.137 51 D HN 0.198 nan 8.370 nan 0.000 0.464 52 S N -0.510 115.334 115.700 0.241 0.000 2.562 52 S HA 0.240 4.710 4.470 0.000 0.000 0.281 52 S C 0.965 175.749 174.600 0.307 0.000 1.333 52 S CA -0.177 58.141 58.200 0.197 0.000 1.052 52 S CB 0.764 64.011 63.200 0.079 0.000 0.884 52 S HN 0.419 nan 8.310 nan 0.000 0.506 53 A N 4.363 127.282 122.820 0.165 0.000 2.167 53 A HA 0.229 4.549 4.320 0.000 0.000 0.214 53 A C 0.095 177.617 177.584 -0.103 0.000 1.151 53 A CA 0.647 52.695 52.037 0.018 0.000 0.735 53 A CB -0.221 18.666 19.000 -0.190 0.000 0.802 53 A HN 0.812 nan 8.150 nan 0.000 0.467 54 Y N -2.363 117.997 120.300 0.100 0.000 2.567 54 Y HA 0.508 5.058 4.550 0.000 0.000 0.333 54 Y C 1.415 177.226 175.900 -0.149 0.000 1.106 54 Y CA -0.134 57.978 58.100 0.020 0.000 1.157 54 Y CB 1.507 39.955 38.460 -0.021 0.000 1.277 54 Y HN 0.238 nan 8.280 nan 0.000 0.490 55 G N -0.376 108.451 108.800 0.045 0.000 2.143 55 G HA2 -0.277 3.683 3.960 0.000 0.000 0.249 55 G HA3 -0.277 3.683 3.960 0.000 0.000 0.249 55 G C -0.709 174.022 174.900 -0.281 0.000 0.981 55 G CA -0.427 44.576 45.100 -0.162 0.000 0.665 55 G HN 0.544 nan 8.290 nan 0.000 0.528 56 W N 0.071 121.403 121.300 0.054 0.000 2.417 56 W HA 0.674 5.334 4.660 0.000 0.000 0.317 56 W C 0.594 177.137 176.519 0.039 0.000 1.121 56 W CA -0.536 56.832 57.345 0.039 0.000 1.208 56 W CB 1.483 30.959 29.460 0.026 0.000 1.253 56 W HN 0.444 nan 8.180 nan 0.000 0.533 57 A N 3.278 126.270 122.820 0.286 0.000 3.026 57 A HA 0.602 4.922 4.320 0.000 0.000 0.272 57 A C 0.275 177.963 177.584 0.173 0.000 1.782 57 A CA 0.284 52.429 52.037 0.181 0.000 1.451 57 A CB -0.943 18.139 19.000 0.137 0.000 1.081 57 A HN 0.741 nan 8.150 nan 0.000 0.611 58 G N -0.063 108.838 108.800 0.169 0.000 2.601 58 G HA2 0.483 4.443 3.960 0.000 0.000 0.291 58 G HA3 0.483 4.443 3.960 0.000 0.000 0.291 58 G C -2.043 172.918 174.900 0.101 0.000 1.456 58 G CA -0.521 44.651 45.100 0.120 0.000 0.804 58 G HN 0.370 nan 8.290 nan 0.000 0.499 59 D N -1.598 118.851 120.400 0.082 0.000 2.505 59 D HA 0.519 5.159 4.640 0.000 0.000 0.249 59 D C 0.301 176.669 176.300 0.113 0.000 1.082 59 D CA -0.383 53.668 54.000 0.084 0.000 0.839 59 D CB 0.760 41.633 40.800 0.120 0.000 1.317 59 D HN 0.648 nan 8.370 nan 0.000 0.497 60 H N 0.683 119.718 119.070 -0.057 0.000 2.776 60 H HA -0.156 4.400 4.556 0.000 0.000 0.300 60 H C -0.286 174.942 175.328 -0.167 0.000 1.161 60 H CA 0.593 56.517 56.048 -0.207 0.000 1.147 60 H CB -1.442 28.162 29.762 -0.264 0.000 1.366 60 H HN 0.101 nan 8.280 nan 0.000 0.397 61 V N 0.762 120.673 119.914 -0.004 0.000 2.599 61 V HA -0.032 4.088 4.120 0.000 0.000 0.300 61 V C 1.044 177.111 176.094 -0.045 0.000 1.034 61 V CA 0.519 62.789 62.300 -0.052 0.000 1.115 61 V CB 0.929 32.668 31.823 -0.140 0.000 0.934 61 V HN 0.350 nan 8.190 nan 0.000 0.485 62 E N 7.129 127.311 120.200 -0.030 0.000 2.109 62 E HA 0.303 4.653 4.350 0.000 0.000 0.278 62 E C -2.364 174.210 176.600 -0.043 0.000 0.954 62 E CA -1.827 54.579 56.400 0.010 0.000 0.779 62 E CB 1.308 31.055 29.700 0.079 0.000 1.093 62 E HN 0.529 nan 8.360 nan 0.000 0.401 63 P HA -0.003 nan 4.420 nan 0.000 0.269 63 P C 0.748 178.034 177.300 -0.023 0.000 1.209 63 P CA 0.447 63.513 63.100 -0.057 0.000 0.776 63 P CB 0.951 32.644 31.700 -0.012 0.000 0.876 64 G N 1.836 110.612 108.800 -0.039 0.000 2.583 64 G HA2 -0.231 3.729 3.960 0.000 0.000 0.292 64 G HA3 -0.231 3.729 3.960 0.000 0.000 0.292 64 G C -0.741 174.130 174.900 -0.047 0.000 1.203 64 G CA 0.122 45.209 45.100 -0.022 0.000 0.987 64 G HN 0.585 nan 8.290 nan 0.000 0.554 65 V N 1.211 121.133 119.914 0.013 0.000 2.370 65 V HA 0.586 4.707 4.120 0.000 0.000 0.283 65 V C 0.350 176.441 176.094 -0.005 0.000 1.023 65 V CA 0.043 62.352 62.300 0.014 0.000 0.857 65 V CB 1.438 33.364 31.823 0.172 0.000 0.985 65 V HN 0.847 nan 8.190 nan 0.000 0.443 66 S N 4.076 119.732 115.700 -0.074 0.000 2.513 66 S HA 0.574 5.044 4.470 0.000 0.000 0.276 66 S C -0.225 174.256 174.600 -0.199 0.000 1.254 66 S CA -0.490 57.629 58.200 -0.135 0.000 1.053 66 S CB 1.496 64.547 63.200 -0.248 0.000 0.958 66 S HN 0.468 nan 8.310 nan 0.000 0.491 67 V N 5.400 125.231 119.914 -0.138 0.000 2.448 67 V HA 0.494 4.614 4.120 0.000 0.000 0.295 67 V C 0.103 176.148 176.094 -0.082 0.000 1.025 67 V CA -0.663 61.586 62.300 -0.085 0.000 0.859 67 V CB 1.193 33.020 31.823 0.006 0.000 0.988 67 V HN 0.961 nan 8.190 nan 0.000 0.431 68 M N 3.825 123.377 119.600 -0.080 0.000 2.762 68 M HA 0.965 5.445 4.480 0.000 0.000 0.306 68 M C -0.012 176.307 176.300 0.031 0.000 1.223 68 M CA -0.599 54.718 55.300 0.028 0.000 0.896 68 M CB 1.878 34.503 32.600 0.042 0.000 1.684 68 M HN 0.531 nan 8.290 nan 0.000 0.491 69 A N 1.107 123.957 122.820 0.050 0.000 2.386 69 A HA 0.339 4.659 4.320 0.000 0.000 0.248 69 A C 0.786 178.382 177.584 0.021 0.000 1.082 69 A CA -0.482 51.574 52.037 0.033 0.000 0.789 69 A CB 0.241 19.260 19.000 0.033 0.000 1.025 69 A HN 1.016 nan 8.150 nan 0.000 0.490 70 R N 0.061 120.570 120.500 0.015 0.000 2.148 70 R HA -0.031 4.309 4.340 0.000 0.000 0.227 70 R C 0.527 176.832 176.300 0.009 0.000 1.103 70 R CA 1.589 57.695 56.100 0.009 0.000 0.983 70 R CB -0.159 30.145 30.300 0.007 0.000 0.874 70 R HN 0.849 nan 8.270 nan 0.000 0.451 71 R N -1.662 118.845 120.500 0.011 0.000 2.741 71 R HA 0.194 4.534 4.340 0.000 0.000 0.276 71 R C -0.286 176.020 176.300 0.010 0.000 1.028 71 R CA -0.870 55.236 56.100 0.009 0.000 0.865 71 R CB 0.668 30.971 30.300 0.006 0.000 1.268 71 R HN -0.285 nan 8.270 nan 0.000 0.475 72 K N 0.580 120.984 120.400 0.007 0.000 2.097 72 K HA -0.164 4.156 4.320 0.000 0.000 0.206 72 K C 0.705 177.309 176.600 0.006 0.000 1.049 72 K CA 2.296 58.586 56.287 0.005 0.000 0.933 72 K CB 0.036 32.536 32.500 0.001 0.000 0.717 72 K HN 0.593 nan 8.250 nan 0.000 0.442 73 E N 0.716 120.919 120.200 0.006 0.000 2.265 73 E HA -0.146 4.204 4.350 0.000 0.000 0.196 73 E C 0.937 177.543 176.600 0.010 0.000 0.996 73 E CA 1.142 57.546 56.400 0.007 0.000 0.832 73 E CB 0.105 29.809 29.700 0.006 0.000 0.756 73 E HN 0.428 nan 8.360 nan 0.000 0.491 74 E N 0.150 120.357 120.200 0.012 0.000 2.465 74 E HA 0.004 4.354 4.350 0.000 0.000 0.191 74 E C 1.109 177.721 176.600 0.020 0.000 1.053 74 E CA -0.060 56.349 56.400 0.016 0.000 0.869 74 E CB 0.230 29.940 29.700 0.017 0.000 0.977 74 E HN 0.342 nan 8.360 nan 0.000 0.483 75 E N 0.809 121.020 120.200 0.018 0.000 2.046 75 E HA -0.135 4.215 4.350 0.000 0.000 0.190 75 E C 1.969 178.582 176.600 0.020 0.000 0.982 75 E CA 0.747 57.160 56.400 0.020 0.000 0.800 75 E CB 0.043 29.749 29.700 0.011 0.000 0.756 75 E HN 0.253 nan 8.360 nan 0.000 0.449 76 I N 1.703 122.283 120.570 0.016 0.000 2.163 76 I HA -0.223 3.948 4.170 0.000 0.000 0.243 76 I C -0.651 175.480 176.117 0.022 0.000 1.085 76 I CA 1.149 62.459 61.300 0.016 0.000 1.347 76 I CB -1.232 36.776 38.000 0.013 0.000 1.044 76 I HN 0.145 nan 8.210 nan 0.000 0.408 77 P HA -0.168 nan 4.420 nan 0.000 0.217 77 P C 1.921 179.242 177.300 0.034 0.000 1.151 77 P CA 1.192 64.309 63.100 0.028 0.000 0.828 77 P CB -0.074 31.642 31.700 0.026 0.000 0.788 78 L N -0.709 120.535 121.223 0.036 0.000 1.990 78 L HA -0.147 4.193 4.340 0.000 0.000 0.213 78 L C 2.332 179.231 176.870 0.049 0.000 1.072 78 L CA 2.264 57.130 54.840 0.044 0.000 0.755 78 L CB -1.328 40.759 42.059 0.047 0.000 0.889 78 L HN -0.155 nan 8.230 nan 0.000 0.432 79 M N -1.670 117.956 119.600 0.044 0.000 2.349 79 M HA -0.038 4.442 4.480 0.000 0.000 0.266 79 M C 2.056 178.381 176.300 0.041 0.000 1.076 79 M CA 1.432 56.760 55.300 0.047 0.000 1.126 79 M CB -1.389 31.233 32.600 0.037 0.000 1.392 79 M HN 0.282 nan 8.290 nan 0.000 0.440 80 T N 0.785 115.358 114.554 0.033 0.000 2.901 80 T HA 0.126 4.476 4.350 0.000 0.000 0.252 80 T C 1.997 176.713 174.700 0.027 0.000 1.035 80 T CA 0.756 62.871 62.100 0.026 0.000 1.142 80 T CB -0.009 68.872 68.868 0.022 0.000 0.869 80 T HN 0.267 nan 8.240 nan 0.000 0.442 81 L N 0.972 122.216 121.223 0.035 0.000 2.270 81 L HA 0.148 4.489 4.340 0.000 0.000 0.210 81 L C 0.836 177.738 176.870 0.053 0.000 1.104 81 L CA 0.226 55.092 54.840 0.043 0.000 0.804 81 L CB -0.294 41.796 42.059 0.052 0.000 0.937 81 L HN 0.056 nan 8.230 nan 0.000 0.450 82 S N -0.102 115.631 115.700 0.055 0.000 2.488 82 S HA 0.176 4.646 4.470 0.000 0.000 0.278 82 S C -0.122 174.511 174.600 0.055 0.000 1.259 82 S CA -0.497 57.742 58.200 0.065 0.000 1.061 82 S CB 0.507 63.747 63.200 0.067 0.000 0.910 82 S HN 0.181 nan 8.310 nan 0.000 0.491 83 C N 3.776 123.111 119.300 0.058 0.000 2.435 83 C HA 0.500 4.960 4.460 0.000 0.000 0.333 83 C C 0.694 175.714 174.990 0.049 0.000 1.202 83 C CA -1.067 57.970 59.018 0.033 0.000 1.830 83 C CB 0.217 27.952 27.740 -0.007 0.000 2.326 83 C HN 0.781 nan 8.230 nan 0.000 0.507 84 I N 2.793 123.384 120.570 0.034 0.000 2.668 84 I HA 0.332 4.502 4.170 0.000 0.000 0.285 84 I C 1.382 177.521 176.117 0.036 0.000 1.168 84 I CA 1.909 63.234 61.300 0.041 0.000 1.424 84 I CB 0.134 38.152 38.000 0.030 0.000 1.377 84 I HN 1.088 nan 8.210 nan 0.000 0.560 85 G N 4.185 113.019 108.800 0.058 0.000 2.213 85 G HA2 -0.257 3.703 3.960 0.000 0.000 0.226 85 G HA3 -0.257 3.703 3.960 0.000 0.000 0.226 85 G C 0.208 175.230 174.900 0.203 0.000 0.992 85 G CA -0.356 44.771 45.100 0.044 0.000 0.632 85 G HN 0.659 nan 8.290 nan 0.000 0.511 86 N N 1.206 120.031 118.700 0.208 0.000 2.492 86 N HA 0.360 5.100 4.740 0.000 0.000 0.260 86 N C 0.208 175.889 175.510 0.284 0.000 1.215 86 N CA 0.086 53.289 53.050 0.254 0.000 0.923 86 N CB 0.587 39.189 38.487 0.191 0.000 1.092 86 N HN 0.517 nan 8.380 nan 0.000 0.448 87 E N 1.457 121.804 120.200 0.245 0.000 2.392 87 E HA 0.135 4.485 4.350 0.000 0.000 0.264 87 E C -1.190 175.425 176.600 0.025 0.000 1.024 87 E CA -0.327 56.134 56.400 0.102 0.000 0.903 87 E CB 0.634 30.379 29.700 0.075 0.000 0.963 87 E HN 0.145 nan 8.360 nan 0.000 0.432 88 V N 5.938 125.811 119.914 -0.069 0.000 2.638 88 V HA 0.433 4.553 4.120 0.000 0.000 0.306 88 V C -0.346 175.765 176.094 0.027 0.000 1.052 88 V CA -0.710 61.576 62.300 -0.024 0.000 0.885 88 V CB 1.604 33.377 31.823 -0.083 0.000 0.999 88 V HN 0.570 nan 8.190 nan 0.000 0.424 89 I N 3.811 124.424 120.570 0.072 0.000 2.466 89 I HA 0.447 4.617 4.170 0.000 0.000 0.289 89 I C -0.366 175.803 176.117 0.087 0.000 1.026 89 I CA -0.984 60.364 61.300 0.080 0.000 1.078 89 I CB 2.193 40.210 38.000 0.028 0.000 1.249 89 I HN 0.276 nan 8.210 nan 0.000 0.429 90 V N 6.825 126.779 119.914 0.068 0.000 2.508 90 V HA 0.126 4.246 4.120 0.000 0.000 0.281 90 V C 0.904 176.986 176.094 -0.021 0.000 1.041 90 V CA 0.045 62.337 62.300 -0.013 0.000 1.016 90 V CB 1.051 32.785 31.823 -0.148 0.000 0.984 90 V HN 0.718 nan 8.190 nan 0.000 0.478 91 M N 3.357 122.947 119.600 -0.016 0.000 2.313 91 M HA 0.223 4.703 4.480 0.000 0.000 0.273 91 M C 0.504 176.791 176.300 -0.022 0.000 1.049 91 M CA 0.280 55.571 55.300 -0.015 0.000 1.004 91 M CB 0.249 32.847 32.600 -0.003 0.000 1.461 91 M HN 0.842 nan 8.290 nan 0.000 0.514 92 S N -1.515 114.165 115.700 -0.033 0.000 2.656 92 S HA 0.864 5.334 4.470 0.000 0.000 0.273 92 S C 0.146 174.717 174.600 -0.048 0.000 1.168 92 S CA -0.043 58.136 58.200 -0.035 0.000 0.817 92 S CB 1.819 65.003 63.200 -0.027 0.000 1.146 92 S HN 0.572 nan 8.310 nan 0.000 0.475 93 G N 1.024 109.798 108.800 -0.043 0.000 2.741 93 G HA2 -0.140 3.820 3.960 0.000 0.000 0.222 93 G HA3 -0.140 3.820 3.960 0.000 0.000 0.222 93 G C -0.209 174.659 174.900 -0.054 0.000 1.364 93 G CA 0.302 45.373 45.100 -0.048 0.000 0.866 93 G HN 0.776 nan 8.290 nan 0.000 0.555 94 D N 0.205 120.572 120.400 -0.056 0.000 2.310 94 D HA 0.162 4.802 4.640 0.000 0.000 0.212 94 D C 2.261 178.520 176.300 -0.067 0.000 0.965 94 D CA 1.570 55.538 54.000 -0.053 0.000 0.879 94 D CB -0.177 40.595 40.800 -0.047 0.000 0.921 94 D HN 0.931 nan 8.370 nan 0.000 0.510 95 A N 0.339 123.101 122.820 -0.096 0.000 2.423 95 A HA 0.055 4.376 4.320 0.000 0.000 0.246 95 A C 0.894 178.409 177.584 -0.115 0.000 1.278 95 A CA -0.380 51.583 52.037 -0.124 0.000 0.903 95 A CB -0.206 18.673 19.000 -0.201 0.000 0.997 95 A HN -0.040 nan 8.150 nan 0.000 0.510 96 K N 0.201 120.552 120.400 -0.083 0.000 2.543 96 K HA 0.146 4.466 4.320 0.000 0.000 0.279 96 K C 1.308 177.878 176.600 -0.049 0.000 1.001 96 K CA 1.396 57.647 56.287 -0.060 0.000 1.088 96 K CB -0.163 32.311 32.500 -0.043 0.000 0.863 96 K HN 0.870 nan 8.250 nan 0.000 0.488 97 G N 2.078 110.855 108.800 -0.037 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 0.021 174.909 174.900 -0.019 0.000 1.006 97 G CA 0.170 45.256 45.100 -0.024 0.000 0.620 97 G HN 0.653 nan 8.290 nan 0.000 0.511 98 S N 1.152 116.829 115.700 -0.038 0.000 2.560 98 S HA 0.531 5.001 4.470 0.000 0.000 0.284 98 S C 0.648 175.297 174.600 0.082 0.000 1.327 98 S CA 0.116 58.306 58.200 -0.016 0.000 1.055 98 S CB 0.780 63.910 63.200 -0.116 0.000 0.868 98 S HN 0.541 nan 8.310 nan 0.000 0.506 99 R N 0.834 121.391 120.500 0.096 0.000 2.589 99 R HA 0.710 5.050 4.340 0.000 0.000 0.293 99 R C 0.414 176.702 176.300 -0.018 0.000 0.963 99 R CA -0.555 55.567 56.100 0.037 0.000 0.905 99 R CB 1.911 32.149 30.300 -0.105 0.000 1.144 99 R HN 0.725 nan 8.270 nan 0.000 0.459 100 G N 1.135 109.747 108.800 -0.312 0.000 2.870 100 G HA2 0.678 4.638 3.960 0.000 0.000 0.299 100 G HA3 0.678 4.638 3.960 0.000 0.000 0.299 100 G C -1.565 172.882 174.900 -0.755 0.000 1.324 100 G CA -0.539 44.127 45.100 -0.724 0.000 0.808 100 G HN 0.354 nan 8.290 nan 0.000 0.535 101 F N -0.795 119.017 119.950 -0.230 0.000 2.588 101 F HA 0.479 5.006 4.527 0.000 0.000 0.310 101 F C 0.090 175.831 175.800 -0.100 0.000 1.082 101 F CA -1.005 56.940 58.000 -0.090 0.000 0.929 101 F CB 2.663 41.653 39.000 -0.017 0.000 1.254 101 F HN 0.224 nan 8.300 nan 0.000 0.455 102 V N 1.676 121.695 119.914 0.175 0.000 2.470 102 V HA 0.069 4.189 4.120 0.000 0.000 0.276 102 V C 0.876 177.030 176.094 0.099 0.000 1.040 102 V CA 0.559 62.917 62.300 0.097 0.000 1.008 102 V CB 0.963 32.843 31.823 0.094 0.000 0.990 102 V HN 1.021 nan 8.190 nan 0.000 0.477 103 T N 1.018 115.618 114.554 0.078 0.000 3.037 103 T HA 0.481 4.831 4.350 0.000 0.000 0.251 103 T C 0.707 175.440 174.700 0.055 0.000 1.079 103 T CA 0.478 62.614 62.100 0.060 0.000 1.067 103 T CB 0.526 69.430 68.868 0.061 0.000 0.948 103 T HN 1.109 nan 8.240 nan 0.000 0.496 104 G N 0.704 109.546 108.800 0.070 0.000 2.320 104 G HA2 0.513 4.473 3.960 0.000 0.000 0.296 104 G HA3 0.513 4.473 3.960 0.000 0.000 0.296 104 G C -2.317 172.648 174.900 0.108 0.000 1.306 104 G CA -0.806 44.342 45.100 0.080 0.000 0.836 104 G HN 0.580 nan 8.290 nan 0.000 0.517 105 K N -0.880 119.602 120.400 0.136 0.000 2.568 105 K HA 0.654 4.974 4.320 0.000 0.000 0.273 105 K C -1.874 174.879 176.600 0.254 0.000 0.951 105 K CA -1.074 55.317 56.287 0.174 0.000 0.854 105 K CB 2.386 34.964 32.500 0.130 0.000 1.424 105 K HN 0.759 nan 8.250 nan 0.000 0.427 106 H N 0.573 119.720 119.070 0.129 0.000 2.924 106 H HA 0.349 4.905 4.556 0.000 0.000 0.333 106 H C -0.750 174.610 175.328 0.052 0.000 0.979 106 H CA -0.815 55.311 56.048 0.130 0.000 1.326 106 H CB 1.700 31.535 29.762 0.122 0.000 1.600 106 H HN 0.911 nan 8.280 nan 0.000 0.520 107 G N 1.811 110.661 108.800 0.083 0.000 2.537 107 G HA2 0.455 4.415 3.960 0.000 0.000 0.273 107 G HA3 0.455 4.415 3.960 0.000 0.000 0.273 107 G C 0.656 175.402 174.900 -0.257 0.000 1.189 107 G CA 0.359 45.422 45.100 -0.061 0.000 0.881 107 G HN 1.031 nan 8.290 nan 0.000 0.535 108 G N -0.787 107.897 108.800 -0.194 0.000 4.492 108 G HA2 -0.216 3.744 3.960 0.000 0.000 0.265 108 G HA3 -0.216 3.744 3.960 0.000 0.000 0.265 108 G C 1.603 176.341 174.900 -0.271 0.000 1.702 108 G CA 1.295 46.266 45.100 -0.214 0.000 1.266 108 G HN 1.931 nan 8.290 nan 0.000 0.643 109 V N -0.967 118.678 119.914 -0.448 0.000 2.720 109 V HA 0.130 4.250 4.120 0.000 0.000 0.256 109 V C 1.078 176.919 176.094 -0.420 0.000 1.082 109 V CA 1.939 63.946 62.300 -0.488 0.000 1.101 109 V CB -1.050 30.289 31.823 -0.806 0.000 0.693 109 V HN 1.362 nan 8.190 nan 0.000 0.479 110 N N 0.910 119.403 118.700 -0.345 0.000 2.699 110 N HA -0.183 4.557 4.740 0.000 0.000 0.257 110 N C -0.303 175.237 175.510 0.050 0.000 1.077 110 N CA 1.126 54.106 53.050 -0.117 0.000 0.702 110 N CB -2.083 36.376 38.487 -0.048 0.000 0.886 110 N HN 0.909 nan 8.380 nan 0.000 0.549 111 H N -1.308 117.753 119.070 -0.014 0.000 2.472 111 H HA 0.582 5.138 4.556 0.000 0.000 0.338 111 H C 0.043 175.413 175.328 0.069 0.000 1.133 111 H CA -1.074 54.992 56.048 0.031 0.000 1.216 111 H CB 1.596 31.386 29.762 0.046 0.000 1.497 111 H HN -0.076 nan 8.280 nan 0.000 0.500 112 V N 4.780 124.801 119.914 0.179 0.000 2.435 112 V HA 0.208 4.329 4.120 0.000 0.000 0.290 112 V C -0.121 176.033 176.094 0.101 0.000 1.030 112 V CA -0.636 61.739 62.300 0.125 0.000 0.881 112 V CB 1.411 33.287 31.823 0.088 0.000 0.983 112 V HN 0.485 nan 8.190 nan 0.000 0.445 113 L N 5.401 126.683 121.223 0.099 0.000 2.307 113 L HA 0.748 5.088 4.340 0.000 0.000 0.284 113 L C -0.792 176.105 176.870 0.045 0.000 1.023 113 L CA -0.704 54.181 54.840 0.076 0.000 0.810 113 L CB 1.838 43.956 42.059 0.097 0.000 1.231 113 L HN 0.340 nan 8.230 nan 0.000 0.423 114 V N 0.966 120.886 119.914 0.011 0.000 2.709 114 V HA 0.288 4.408 4.120 0.000 0.000 0.308 114 V C -0.929 175.096 176.094 -0.115 0.000 1.062 114 V CA -0.749 61.500 62.300 -0.086 0.000 0.901 114 V CB 2.002 33.703 31.823 -0.204 0.000 1.003 114 V HN 0.708 nan 8.190 nan 0.000 0.425 115 H N 3.711 122.646 119.070 -0.225 0.000 2.519 115 H HA 0.702 5.258 4.556 0.000 0.000 0.316 115 H C -1.430 173.683 175.328 -0.359 0.000 1.065 115 H CA -0.275 55.685 56.048 -0.146 0.000 1.264 115 H CB 0.754 30.518 29.762 0.004 0.000 1.413 115 H HN 0.447 nan 8.280 nan 0.000 0.465 116 F N 1.786 121.456 119.950 -0.468 0.000 2.556 116 F HA 0.296 4.823 4.527 0.000 0.000 0.327 116 F C 0.544 176.012 175.800 -0.554 0.000 1.059 116 F CA -1.101 56.676 58.000 -0.371 0.000 0.953 116 F CB 1.332 40.211 39.000 -0.201 0.000 1.227 116 F HN 0.546 nan 8.300 nan 0.000 0.478 117 E N 0.565 120.746 120.200 -0.033 0.000 2.436 117 E HA -0.056 4.294 4.350 0.000 0.000 0.262 117 E C 0.882 177.483 176.600 0.001 0.000 1.063 117 E CA 0.143 56.548 56.400 0.008 0.000 0.944 117 E CB 0.592 30.338 29.700 0.077 0.000 0.950 117 E HN 0.725 nan 8.360 nan 0.000 0.444 118 E N 1.849 122.064 120.200 0.026 0.000 2.118 118 E HA -0.280 4.070 4.350 0.000 0.000 0.195 118 E C 1.096 177.715 176.600 0.032 0.000 0.992 118 E CA 1.528 57.949 56.400 0.036 0.000 0.804 118 E CB 0.198 29.934 29.700 0.060 0.000 0.741 118 E HN 0.452 nan 8.360 nan 0.000 0.458 119 E N -0.086 120.130 120.200 0.026 0.000 2.160 119 E HA -0.172 4.178 4.350 0.000 0.000 0.195 119 E C 2.043 178.639 176.600 -0.008 0.000 0.991 119 E CA 1.169 57.576 56.400 0.012 0.000 0.810 119 E CB -0.159 29.548 29.700 0.011 0.000 0.742 119 E HN 0.138 nan 8.360 nan 0.000 0.466 120 V N 0.963 120.863 119.914 -0.024 0.000 2.490 120 V HA -0.226 3.894 4.120 0.000 0.000 0.250 120 V C 2.141 178.177 176.094 -0.095 0.000 1.061 120 V CA 1.333 63.578 62.300 -0.090 0.000 1.064 120 V CB -0.483 31.252 31.823 -0.145 0.000 0.670 120 V HN 0.283 nan 8.190 nan 0.000 0.461 121 L N 0.523 121.731 121.223 -0.025 0.000 2.046 121 L HA -0.116 4.224 4.340 0.000 0.000 0.208 121 L C 2.661 179.607 176.870 0.127 0.000 1.077 121 L CA 1.864 56.722 54.840 0.031 0.000 0.747 121 L CB -1.287 40.839 42.059 0.111 0.000 0.896 121 L HN 0.484 nan 8.230 nan 0.000 0.432 122 G N -0.043 108.817 108.800 0.101 0.000 2.479 122 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 122 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 122 G C 1.647 176.560 174.900 0.022 0.000 1.115 122 G CA 0.450 45.586 45.100 0.061 0.000 0.757 122 G HN 0.360 nan 8.290 nan 0.000 0.560 123 K N -0.549 119.843 120.400 -0.013 0.000 2.379 123 K HA 0.258 4.578 4.320 0.000 0.000 0.194 123 K C 0.625 177.190 176.600 -0.058 0.000 1.031 123 K CA -0.231 56.031 56.287 -0.042 0.000 1.037 123 K CB 0.291 32.752 32.500 -0.064 0.000 0.824 123 K HN 0.254 nan 8.250 nan 0.000 0.516 124 L N 1.341 122.524 121.223 -0.067 0.000 2.436 124 L HA 0.239 4.579 4.340 0.000 0.000 0.265 124 L C -0.149 176.697 176.870 -0.041 0.000 1.168 124 L CA -0.481 54.300 54.840 -0.098 0.000 0.815 124 L CB 0.581 42.543 42.059 -0.163 0.000 1.109 124 L HN 0.017 nan 8.230 nan 0.000 0.462 125 M N 1.602 121.170 119.600 -0.054 0.000 2.501 125 M HA 0.404 4.884 4.480 0.000 0.000 0.293 125 M C -1.004 175.270 176.300 -0.043 0.000 1.192 125 M CA -0.516 54.767 55.300 -0.030 0.000 0.886 125 M CB 1.921 34.507 32.600 -0.025 0.000 1.710 125 M HN 0.118 nan 8.290 nan 0.000 0.457 126 V N 4.763 124.656 119.914 -0.035 0.000 2.694 126 V HA 0.378 4.498 4.120 0.000 0.000 0.306 126 V C 1.324 177.396 176.094 -0.036 0.000 1.054 126 V CA 1.882 64.156 62.300 -0.043 0.000 1.161 126 V CB 0.217 32.020 31.823 -0.035 0.000 0.916 126 V HN 1.190 nan 8.190 nan 0.000 0.490 127 G N 3.633 112.410 108.800 -0.039 0.000 2.241 127 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 127 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 127 G C -0.005 174.876 174.900 -0.031 0.000 0.998 127 G CA 0.062 45.144 45.100 -0.031 0.000 0.621 127 G HN 0.691 nan 8.290 nan 0.000 0.519 128 D N 1.840 122.216 120.400 -0.040 0.000 2.488 128 D HA 0.333 4.973 4.640 0.000 0.000 0.238 128 D C 0.923 177.204 176.300 -0.032 0.000 1.138 128 D CA 0.473 54.447 54.000 -0.043 0.000 0.873 128 D CB 0.561 41.321 40.800 -0.066 0.000 1.183 128 D HN 0.424 nan 8.370 nan 0.000 0.458 129 K N 2.117 122.502 120.400 -0.025 0.000 2.350 129 K HA 0.259 4.579 4.320 0.000 0.000 0.279 129 K C -0.109 176.490 176.600 -0.001 0.000 1.027 129 K CA -0.223 56.057 56.287 -0.012 0.000 0.969 129 K CB 1.034 33.528 32.500 -0.010 0.000 0.954 129 K HN 0.296 nan 8.250 nan 0.000 0.474 130 I N 3.974 124.553 120.570 0.015 0.000 2.498 130 I HA 0.245 4.415 4.170 0.000 0.000 0.290 130 I C -0.806 175.336 176.117 0.040 0.000 1.032 130 I CA -0.958 60.367 61.300 0.042 0.000 1.073 130 I CB 1.469 39.506 38.000 0.061 0.000 1.251 130 I HN 0.461 nan 8.210 nan 0.000 0.426 131 L N 7.945 129.195 121.223 0.046 0.000 2.313 131 L HA 0.635 4.975 4.340 0.000 0.000 0.283 131 L C -0.997 175.900 176.870 0.046 0.000 1.013 131 L CA -0.014 54.849 54.840 0.038 0.000 0.816 131 L CB 1.251 43.325 42.059 0.026 0.000 1.236 131 L HN 0.402 nan 8.230 nan 0.000 0.419 132 I N 4.961 125.559 120.570 0.047 0.000 2.354 132 I HA 0.335 4.505 4.170 0.000 0.000 0.292 132 I C 0.082 176.234 176.117 0.059 0.000 0.989 132 I CA -0.528 60.806 61.300 0.055 0.000 1.188 132 I CB 1.223 39.260 38.000 0.062 0.000 1.342 132 I HN 0.504 nan 8.210 nan 0.000 0.457 133 K N 6.268 126.708 120.400 0.065 0.000 2.150 133 K HA 0.430 4.750 4.320 0.000 0.000 0.261 133 K C -0.107 176.568 176.600 0.125 0.000 1.127 133 K CA -0.347 55.980 56.287 0.066 0.000 0.989 133 K CB 0.679 33.201 32.500 0.036 0.000 1.475 133 K HN 0.691 nan 8.250 nan 0.000 0.391 134 A N 2.680 125.574 122.820 0.123 0.000 2.454 134 A HA 0.229 4.549 4.320 0.000 0.000 0.260 134 A C -1.081 176.662 177.584 0.265 0.000 1.106 134 A CA 0.006 52.138 52.037 0.159 0.000 0.780 134 A CB -0.026 19.039 19.000 0.109 0.000 1.044 134 A HN 0.756 nan 8.150 nan 0.000 0.498 135 W N 1.826 123.138 121.300 0.021 0.000 3.775 135 W HA 0.507 5.167 4.660 0.000 0.000 0.315 135 W C 0.248 176.769 176.519 0.004 0.000 1.169 135 W CA -0.013 57.339 57.345 0.013 0.000 1.266 135 W CB 0.951 30.423 29.460 0.020 0.000 1.269 135 W HN 1.476 nan 8.180 nan 0.000 0.471 136 G N 3.003 111.657 108.800 -0.244 0.000 3.382 136 G HA2 -0.106 3.854 3.960 0.000 0.000 0.214 136 G HA3 -0.106 3.854 3.960 0.000 0.000 0.214 136 G C -0.103 174.664 174.900 -0.221 0.000 1.025 136 G CA -0.644 44.227 45.100 -0.382 0.000 0.869 136 G HN 0.293 nan 8.290 nan 0.000 0.458 137 Q N 0.661 120.399 119.800 -0.103 0.000 2.332 137 Q HA 0.467 4.807 4.340 0.000 0.000 0.263 137 Q C 1.237 177.198 176.000 -0.066 0.000 0.979 137 Q CA 1.091 56.848 55.803 -0.076 0.000 0.885 137 Q CB 1.144 29.864 28.738 -0.030 0.000 1.218 137 Q HN 1.442 nan 8.270 nan 0.000 0.405 138 G N 1.305 110.059 108.800 -0.076 0.000 2.194 138 G HA2 -0.262 3.698 3.960 0.000 0.000 0.236 138 G HA3 -0.262 3.698 3.960 0.000 0.000 0.236 138 G C -0.133 174.711 174.900 -0.094 0.000 0.987 138 G CA 0.014 45.077 45.100 -0.061 0.000 0.635 138 G HN 0.474 nan 8.290 nan 0.000 0.520 139 L N 1.316 122.445 121.223 -0.156 0.000 2.490 139 L HA 0.596 4.936 4.340 0.000 0.000 0.274 139 L C 0.354 177.121 176.870 -0.172 0.000 1.201 139 L CA 0.570 55.290 54.840 -0.201 0.000 0.869 139 L CB 0.401 42.266 42.059 -0.324 0.000 1.123 139 L HN 0.248 nan 8.230 nan 0.000 0.484 140 K N 5.534 125.851 120.400 -0.139 0.000 2.422 140 K HA 0.481 4.801 4.320 0.000 0.000 0.251 140 K C -1.400 175.153 176.600 -0.078 0.000 0.933 140 K CA -0.757 55.471 56.287 -0.099 0.000 0.798 140 K CB 1.781 34.248 32.500 -0.054 0.000 1.238 140 K HN 0.494 nan 8.250 nan 0.000 0.428 141 L N 4.919 126.117 121.223 -0.042 0.000 2.295 141 L HA 0.211 4.551 4.340 0.000 0.000 0.288 141 L C 1.232 178.124 176.870 0.038 0.000 1.079 141 L CA -0.286 54.578 54.840 0.041 0.000 0.830 141 L CB 0.178 42.319 42.059 0.135 0.000 1.200 141 L HN 0.593 nan 8.230 nan 0.000 0.438 142 L N 1.919 123.151 121.223 0.014 0.000 2.141 142 L HA -0.125 4.216 4.340 0.000 0.000 0.209 142 L C 1.441 178.270 176.870 -0.068 0.000 1.094 142 L CA 0.992 55.822 54.840 -0.018 0.000 0.763 142 L CB -0.152 41.900 42.059 -0.011 0.000 0.908 142 L HN 0.686 nan 8.230 nan 0.000 0.437 143 D N -1.487 118.836 120.400 -0.129 0.000 2.349 143 D HA -0.023 4.617 4.640 0.000 0.000 0.224 143 D C 0.512 176.431 176.300 -0.635 0.000 1.029 143 D CA 0.788 54.574 54.000 -0.358 0.000 0.879 143 D CB 0.140 40.690 40.800 -0.417 0.000 0.906 143 D HN 0.420 nan 8.370 nan 0.000 0.528 144 H N 0.056 119.129 119.070 0.004 0.000 2.379 144 H HA 0.147 4.703 4.556 0.000 0.000 0.229 144 H C -1.636 173.686 175.328 -0.011 0.000 1.423 144 H CA -1.183 54.865 56.048 -0.000 0.000 1.375 144 H CB 1.349 31.115 29.762 0.006 0.000 1.592 144 H HN 0.016 nan 8.280 nan 0.000 0.507 145 P HA -0.132 nan 4.420 nan 0.000 0.219 145 P C 0.647 177.963 177.300 0.028 0.000 1.146 145 P CA 1.073 64.187 63.100 0.023 0.000 0.808 145 P CB 0.556 32.259 31.700 0.005 0.000 0.779 146 D N -0.576 119.848 120.400 0.040 0.000 2.339 146 D HA 0.071 4.711 4.640 0.000 0.000 0.217 146 D C 0.245 176.552 176.300 0.013 0.000 1.050 146 D CA 0.208 54.223 54.000 0.024 0.000 0.856 146 D CB 0.577 41.391 40.800 0.023 0.000 0.922 146 D HN 0.080 nan 8.370 nan 0.000 0.518 147 V N 1.857 121.788 119.914 0.028 0.000 2.348 147 V HA 0.148 4.268 4.120 0.000 0.000 0.270 147 V C 0.437 176.513 176.094 -0.031 0.000 1.037 147 V CA -0.625 61.673 62.300 -0.003 0.000 0.872 147 V CB 1.460 33.282 31.823 -0.002 0.000 1.002 147 V HN -0.191 nan 8.190 nan 0.000 0.464 148 K N 3.799 124.159 120.400 -0.067 0.000 2.172 148 K HA 0.689 5.009 4.320 0.000 0.000 0.276 148 K C -0.459 176.070 176.600 -0.119 0.000 1.013 148 K CA -0.470 55.754 56.287 -0.106 0.000 0.913 148 K CB 1.971 34.380 32.500 -0.151 0.000 1.055 148 K HN 0.619 nan 8.250 nan 0.000 0.461 149 V N 0.435 120.252 119.914 -0.163 0.000 2.960 149 V HA 0.780 4.900 4.120 0.000 0.000 0.315 149 V C -0.508 175.462 176.094 -0.207 0.000 1.087 149 V CA -1.036 61.135 62.300 -0.216 0.000 0.982 149 V CB 1.557 33.136 31.823 -0.405 0.000 1.039 149 V HN 0.996 nan 8.190 nan 0.000 0.437 150 M N 0.775 120.263 119.600 -0.186 0.000 2.956 150 M HA 0.574 5.054 4.480 0.000 0.000 0.272 150 M C -0.445 175.790 176.300 -0.108 0.000 1.132 150 M CA -0.592 54.622 55.300 -0.144 0.000 0.805 150 M CB 1.707 34.241 32.600 -0.110 0.000 1.639 150 M HN 0.632 nan 8.290 nan 0.000 0.520 151 N N -0.252 118.399 118.700 -0.082 0.000 2.732 151 N HA -0.175 4.565 4.740 0.000 0.000 0.250 151 N C -0.929 174.554 175.510 -0.045 0.000 1.097 151 N CA 1.597 54.621 53.050 -0.043 0.000 0.812 151 N CB -1.251 37.230 38.487 -0.010 0.000 1.148 151 N HN 0.759 nan 8.380 nan 0.000 0.572 152 I N 0.462 120.974 120.570 -0.097 0.000 2.499 152 I HA 0.162 4.332 4.170 0.000 0.000 0.288 152 I C -0.287 175.730 176.117 -0.167 0.000 1.048 152 I CA -0.737 60.512 61.300 -0.085 0.000 1.062 152 I CB 1.499 39.484 38.000 -0.025 0.000 1.238 152 I HN -0.069 nan 8.210 nan 0.000 0.426 153 D N 8.920 129.250 120.400 -0.117 0.000 2.472 153 D HA 0.032 4.672 4.640 0.000 0.000 0.248 153 D C -1.799 174.328 176.300 -0.289 0.000 1.174 153 D CA -0.959 52.925 54.000 -0.193 0.000 0.883 153 D CB 1.731 42.528 40.800 -0.004 0.000 1.149 153 D HN 0.314 nan 8.370 nan 0.000 0.488 154 P HA -0.133 nan 4.420 nan 0.000 0.217 154 P C 0.657 177.859 177.300 -0.164 0.000 1.148 154 P CA 0.906 63.741 63.100 -0.441 0.000 0.828 154 P CB 0.320 31.573 31.700 -0.744 0.000 0.783 155 D N -1.062 119.283 120.400 -0.090 0.000 2.149 155 D HA -0.102 4.538 4.640 0.000 0.000 0.201 155 D C 1.857 178.114 176.300 -0.072 0.000 0.972 155 D CA 0.771 54.779 54.000 0.013 0.000 0.835 155 D CB -0.787 40.109 40.800 0.159 0.000 0.966 155 D HN 0.073 nan 8.370 nan 0.000 0.476 156 L N 0.202 121.384 121.223 -0.069 0.000 2.083 156 L HA -0.088 4.252 4.340 0.000 0.000 0.209 156 L C 2.042 178.814 176.870 -0.164 0.000 1.083 156 L CA 1.259 56.021 54.840 -0.130 0.000 0.752 156 L CB -0.773 41.230 42.059 -0.095 0.000 0.899 156 L HN -0.089 nan 8.230 nan 0.000 0.433 157 F N 0.973 120.787 119.950 -0.227 0.000 2.120 157 F HA -0.242 4.285 4.527 0.000 0.000 0.300 157 F C 2.290 177.936 175.800 -0.256 0.000 1.095 157 F CA 2.077 59.947 58.000 -0.217 0.000 1.249 157 F CB -0.299 38.581 39.000 -0.200 0.000 0.995 157 F HN 0.268 nan 8.300 nan 0.000 0.480 158 E N -0.288 119.710 120.200 -0.336 0.000 2.338 158 E HA -0.176 4.174 4.350 0.000 0.000 0.197 158 E C 1.529 177.778 176.600 -0.586 0.000 1.007 158 E CA 0.880 56.915 56.400 -0.607 0.000 0.849 158 E CB -0.108 29.176 29.700 -0.695 0.000 0.774 158 E HN 0.482 nan 8.360 nan 0.000 0.506 159 K N 0.106 120.206 120.400 -0.500 0.000 2.358 159 K HA 0.154 4.474 4.320 0.000 0.000 0.197 159 K C 1.250 177.391 176.600 -0.765 0.000 1.025 159 K CA -0.074 55.878 56.287 -0.558 0.000 1.104 159 K CB 0.513 32.644 32.500 -0.614 0.000 0.855 159 K HN 0.081 nan 8.250 nan 0.000 0.531 160 L N 0.105 120.963 121.223 -0.609 0.000 2.599 160 L HA 0.088 4.428 4.340 0.000 0.000 0.230 160 L C 1.027 177.733 176.870 -0.274 0.000 1.141 160 L CA 0.418 54.967 54.840 -0.484 0.000 0.877 160 L CB -0.187 41.655 42.059 -0.362 0.000 1.009 160 L HN 0.427 nan 8.230 nan 0.000 0.447 161 G N 0.878 109.535 108.800 -0.238 0.000 2.143 161 G HA2 -0.285 3.675 3.960 0.000 0.000 0.249 161 G HA3 -0.285 3.675 3.960 0.000 0.000 0.249 161 G C 0.206 175.040 174.900 -0.109 0.000 0.981 161 G CA -0.256 44.775 45.100 -0.116 0.000 0.665 161 G HN 0.287 nan 8.290 nan 0.000 0.528 162 I N 0.732 121.195 120.570 -0.178 0.000 2.556 162 I HA 0.283 4.453 4.170 0.000 0.000 0.284 162 I C 0.748 176.821 176.117 -0.074 0.000 1.114 162 I CA 0.455 61.668 61.300 -0.146 0.000 1.418 162 I CB 0.925 38.756 38.000 -0.282 0.000 1.394 162 I HN 0.180 nan 8.210 nan 0.000 0.552 163 Q N 5.495 125.288 119.800 -0.011 0.000 2.340 163 Q HA 0.314 4.654 4.340 0.000 0.000 0.268 163 Q C -0.852 175.190 176.000 0.070 0.000 1.031 163 Q CA -0.718 55.088 55.803 0.006 0.000 0.804 163 Q CB 2.489 31.205 28.738 -0.036 0.000 1.286 163 Q HN 0.496 nan 8.270 nan 0.000 0.448 164 E N 2.983 123.218 120.200 0.058 0.000 2.194 164 E HA 0.203 4.553 4.350 0.000 0.000 0.284 164 E C -1.196 175.462 176.600 0.096 0.000 1.035 164 E CA -0.119 56.336 56.400 0.091 0.000 0.836 164 E CB 0.719 30.490 29.700 0.118 0.000 1.070 164 E HN 0.272 nan 8.360 nan 0.000 0.401 165 K N 4.023 124.513 120.400 0.150 0.000 2.565 165 K HA 0.182 4.502 4.320 0.000 0.000 0.249 165 K C -0.933 175.744 176.600 0.128 0.000 0.958 165 K CA -0.639 55.709 56.287 0.102 0.000 0.806 165 K CB 0.836 33.347 32.500 0.019 0.000 1.194 165 K HN 0.575 nan 8.250 nan 0.000 0.434 166 N N 2.517 121.267 118.700 0.083 0.000 2.714 166 N HA -0.221 4.519 4.740 0.000 0.000 0.252 166 N C 0.461 176.022 175.510 0.085 0.000 1.014 166 N CA 1.548 54.642 53.050 0.073 0.000 0.735 166 N CB -1.101 37.424 38.487 0.063 0.000 0.924 166 N HN 1.123 nan 8.380 nan 0.000 0.540 167 G N -1.429 107.440 108.800 0.114 0.000 2.184 167 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 167 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 167 G C 0.055 175.043 174.900 0.146 0.000 0.975 167 G CA 1.090 46.288 45.100 0.163 0.000 0.642 167 G HN 0.560 nan 8.290 nan 0.000 0.536 168 K N -0.364 120.080 120.400 0.074 0.000 2.203 168 K HA 0.716 5.036 4.320 0.000 0.000 0.251 168 K C -0.040 176.509 176.600 -0.085 0.000 0.944 168 K CA -0.954 55.305 56.287 -0.048 0.000 0.829 168 K CB 1.828 34.262 32.500 -0.110 0.000 1.125 168 K HN 0.151 nan 8.250 nan 0.000 0.430 169 I N 3.268 123.720 120.570 -0.196 0.000 2.307 169 I HA 0.171 4.341 4.170 0.000 0.000 0.289 169 I C -0.048 175.966 176.117 -0.173 0.000 1.021 169 I CA -0.611 60.596 61.300 -0.154 0.000 1.224 169 I CB 0.561 38.436 38.000 -0.208 0.000 1.376 169 I HN 0.379 nan 8.210 nan 0.000 0.470 170 H N 5.887 124.918 119.070 -0.066 0.000 2.527 170 H HA 0.431 4.987 4.556 0.000 0.000 0.321 170 H C -0.714 174.577 175.328 -0.062 0.000 1.087 170 H CA -0.506 55.511 56.048 -0.053 0.000 1.337 170 H CB 2.210 31.947 29.762 -0.043 0.000 1.440 170 H HN 0.236 nan 8.280 nan 0.000 0.490 171 V N 6.046 125.979 119.914 0.032 0.000 2.443 171 V HA 0.184 4.304 4.120 0.000 0.000 0.293 171 V C -2.297 173.798 176.094 0.002 0.000 1.021 171 V CA -1.965 60.331 62.300 -0.007 0.000 0.848 171 V CB 1.713 33.520 31.823 -0.026 0.000 0.998 171 V HN 0.629 nan 8.190 nan 0.000 0.424 172 P HA 0.269 nan 4.420 nan 0.000 0.271 172 P C -0.622 176.678 177.300 -0.001 0.000 1.226 172 P CA 0.190 63.292 63.100 0.003 0.000 0.765 172 P CB 0.940 32.642 31.700 0.004 0.000 0.835 173 V N 1.239 121.152 119.914 -0.002 0.000 3.078 173 V HA 0.456 4.576 4.120 0.000 0.000 0.311 173 V C 0.892 176.982 176.094 -0.008 0.000 1.138 173 V CA -0.661 61.635 62.300 -0.007 0.000 1.007 173 V CB 1.788 33.603 31.823 -0.014 0.000 1.045 173 V HN 0.289 nan 8.190 nan 0.000 0.432 174 V N -1.385 118.523 119.914 -0.010 0.000 3.354 174 V HA 0.806 4.926 4.120 0.000 0.000 0.258 174 V C 0.746 176.831 176.094 -0.016 0.000 1.159 174 V CA 0.931 63.224 62.300 -0.011 0.000 1.125 174 V CB -0.337 31.481 31.823 -0.007 0.000 0.774 174 V HN 2.106 nan 8.190 nan 0.000 0.464 175 A N -0.193 122.614 122.820 -0.022 0.000 2.594 175 A HA 0.691 5.011 4.320 0.000 0.000 0.296 175 A C -1.003 176.558 177.584 -0.039 0.000 1.061 175 A CA -0.864 51.155 52.037 -0.030 0.000 0.689 175 A CB 1.279 20.260 19.000 -0.031 0.000 1.280 175 A HN 0.257 nan 8.150 nan 0.000 0.406 176 K N 1.946 122.319 120.400 -0.044 0.000 2.367 176 K HA 0.568 4.888 4.320 0.000 0.000 0.263 176 K C -1.128 175.426 176.600 -0.077 0.000 1.000 176 K CA -0.088 56.167 56.287 -0.054 0.000 0.891 176 K CB 1.416 33.891 32.500 -0.042 0.000 1.117 176 K HN 0.591 nan 8.250 nan 0.000 0.443 177 I N 5.427 125.935 120.570 -0.104 0.000 2.331 177 I HA 0.236 4.406 4.170 0.000 0.000 0.292 177 I C -2.048 173.952 176.117 -0.195 0.000 0.998 177 I CA -2.574 58.636 61.300 -0.150 0.000 1.267 177 I CB 1.125 39.024 38.000 -0.169 0.000 1.386 177 I HN 0.292 nan 8.210 nan 0.000 0.476 178 P HA 0.060 nan 4.420 nan 0.000 0.272 178 P C 0.493 177.575 177.300 -0.363 0.000 1.223 178 P CA -0.189 62.737 63.100 -0.290 0.000 0.784 178 P CB 0.913 32.349 31.700 -0.440 0.000 0.923 179 A N 2.865 125.557 122.820 -0.214 0.000 1.927 179 A HA -0.257 4.063 4.320 0.000 0.000 0.220 179 A C 1.957 179.477 177.584 -0.106 0.000 1.185 179 A CA 2.045 53.962 52.037 -0.200 0.000 0.639 179 A CB -1.929 17.241 19.000 0.284 0.000 0.820 179 A HN 0.819 nan 8.150 nan 0.000 0.451 180 H N -2.602 116.472 119.070 0.006 0.000 2.546 180 H HA 0.096 4.652 4.556 0.000 0.000 0.277 180 H C 1.205 176.528 175.328 -0.009 0.000 1.004 180 H CA 1.079 57.132 56.048 0.010 0.000 1.231 180 H CB -0.368 29.392 29.762 -0.003 0.000 1.382 180 H HN 0.361 nan 8.280 nan 0.000 0.580 181 M N 0.854 120.276 119.600 -0.296 0.000 2.561 181 M HA 0.158 4.638 4.480 0.000 0.000 0.238 181 M C 0.121 176.351 176.300 -0.115 0.000 1.131 181 M CA 0.176 55.385 55.300 -0.153 0.000 1.046 181 M CB -0.132 32.337 32.600 -0.219 0.000 1.532 181 M HN 0.174 nan 8.290 nan 0.000 0.497 182 M N -0.505 119.031 119.600 -0.107 0.000 2.277 182 M HA 0.493 4.973 4.480 0.000 0.000 0.350 182 M C 0.986 177.321 176.300 0.060 0.000 1.180 182 M CA -0.114 55.136 55.300 -0.083 0.000 1.103 182 M CB 0.912 33.463 32.600 -0.083 0.000 1.577 182 M HN 0.170 nan 8.290 nan 0.000 0.459 183 G N 0.529 109.357 108.800 0.047 0.000 3.259 183 G HA2 0.179 4.139 3.960 0.000 0.000 0.193 183 G HA3 0.179 4.139 3.960 0.000 0.000 0.193 183 G C -0.585 174.368 174.900 0.089 0.000 1.457 183 G CA -0.262 44.874 45.100 0.060 0.000 0.771 183 G HN 0.603 nan 8.290 nan 0.000 0.765 184 S N 0.460 116.135 115.700 -0.041 0.000 2.673 184 S HA 0.381 4.851 4.470 0.000 0.000 0.308 184 S C 1.350 176.036 174.600 0.143 0.000 1.246 184 S CA 1.696 59.865 58.200 -0.052 0.000 1.077 184 S CB -0.257 62.729 63.200 -0.357 0.000 0.814 184 S HN 2.170 nan 8.310 nan 0.000 0.503 185 G N 4.265 113.148 108.800 0.139 0.000 2.253 185 G HA2 -0.198 3.762 3.960 0.000 0.000 0.209 185 G HA3 -0.198 3.762 3.960 0.000 0.000 0.209 185 G C 0.232 175.173 174.900 0.069 0.000 0.997 185 G CA -0.179 45.011 45.100 0.151 0.000 0.640 185 G HN 0.753 nan 8.290 nan 0.000 0.496 186 I N 1.681 122.327 120.570 0.127 0.000 2.845 186 I HA 0.288 4.458 4.170 0.000 0.000 0.296 186 I C 1.804 177.909 176.117 -0.020 0.000 1.216 186 I CA 2.156 63.471 61.300 0.026 0.000 1.438 186 I CB 0.490 38.561 38.000 0.118 0.000 1.342 186 I HN 1.127 nan 8.210 nan 0.000 0.577 187 G N 4.119 112.874 108.800 -0.076 0.000 2.176 187 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 187 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 187 G C 0.464 175.340 174.900 -0.041 0.000 0.979 187 G CA -0.076 44.996 45.100 -0.047 0.000 0.641 187 G HN 1.055 nan 8.290 nan 0.000 0.530 188 A N 0.528 123.317 122.820 -0.053 0.000 2.561 188 A HA 0.615 4.935 4.320 0.000 0.000 0.234 188 A C 1.773 179.335 177.584 -0.036 0.000 1.055 188 A CA 1.393 53.409 52.037 -0.036 0.000 0.756 188 A CB 0.158 19.137 19.000 -0.036 0.000 0.986 188 A HN 1.074 nan 8.150 nan 0.000 0.505 189 S N 0.313 116.003 115.700 -0.016 0.000 2.381 189 S HA -0.104 4.366 4.470 0.000 0.000 0.230 189 S C 1.107 175.710 174.600 0.005 0.000 1.052 189 S CA 1.961 60.159 58.200 -0.004 0.000 1.068 189 S CB -0.169 63.032 63.200 0.002 0.000 0.918 189 S HN 1.062 nan 8.310 nan 0.000 0.448 190 S N -0.835 114.861 115.700 -0.006 0.000 2.575 190 S HA 0.376 4.846 4.470 0.000 0.000 0.278 190 S C 0.719 175.300 174.600 -0.032 0.000 1.139 190 S CA -0.233 57.965 58.200 -0.003 0.000 0.954 190 S CB 1.710 64.918 63.200 0.014 0.000 1.054 190 S HN 0.287 nan 8.310 nan 0.000 0.483 191 S N 3.517 119.182 115.700 -0.059 0.000 2.507 191 S HA -0.002 4.468 4.470 0.000 0.000 0.235 191 S C 1.667 176.247 174.600 -0.033 0.000 0.988 191 S CA 0.695 58.854 58.200 -0.068 0.000 0.944 191 S CB -0.359 62.782 63.200 -0.099 0.000 0.762 191 S HN 0.947 nan 8.310 nan 0.000 0.526 192 A N 1.539 124.342 122.820 -0.027 0.000 2.167 192 A HA 0.219 4.539 4.320 0.000 0.000 0.214 192 A C 1.971 179.560 177.584 0.007 0.000 1.151 192 A CA 0.844 52.873 52.037 -0.015 0.000 0.735 192 A CB -0.353 18.636 19.000 -0.017 0.000 0.802 192 A HN 0.739 nan 8.150 nan 0.000 0.467 193 S N -2.513 113.194 115.700 0.013 0.000 2.846 193 S HA 0.406 4.876 4.470 0.000 0.000 0.249 193 S C 0.134 174.758 174.600 0.039 0.000 1.028 193 S CA 0.315 58.531 58.200 0.025 0.000 1.043 193 S CB 0.007 63.218 63.200 0.019 0.000 0.990 193 S HN 0.342 nan 8.310 nan 0.000 0.564 194 T N 2.087 116.672 114.554 0.051 0.000 2.802 194 T HA 0.435 4.785 4.350 0.000 0.000 0.311 194 T C -2.279 172.500 174.700 0.132 0.000 1.405 194 T CA -0.585 61.569 62.100 0.089 0.000 1.016 194 T CB 1.573 70.483 68.868 0.070 0.000 1.352 194 T HN 0.319 nan 8.240 nan 0.000 0.498 195 D N 0.886 121.411 120.400 0.209 0.000 2.437 195 D HA 0.526 5.166 4.640 0.000 0.000 0.259 195 D C -0.666 175.847 176.300 0.354 0.000 1.118 195 D CA -0.217 53.937 54.000 0.256 0.000 1.017 195 D CB 0.725 41.669 40.800 0.241 0.000 1.120 195 D HN 0.609 nan 8.370 nan 0.000 0.541 196 Y N -2.772 117.580 120.300 0.086 0.000 2.597 196 Y HA 0.554 5.104 4.550 0.000 0.000 0.340 196 Y C -1.651 174.275 175.900 0.044 0.000 1.097 196 Y CA -1.690 56.463 58.100 0.088 0.000 1.037 196 Y CB 0.604 39.112 38.460 0.080 0.000 1.305 196 Y HN 0.041 nan 8.280 nan 0.000 0.463 197 D N 2.244 122.670 120.400 0.043 0.000 2.210 197 D HA 0.377 5.017 4.640 0.000 0.000 0.249 197 D C -0.253 175.936 176.300 -0.185 0.000 1.078 197 D CA 0.001 53.957 54.000 -0.074 0.000 0.875 197 D CB 1.577 42.398 40.800 0.034 0.000 1.175 197 D HN 0.618 nan 8.370 nan 0.000 0.440 198 I N 2.356 122.806 120.570 -0.199 0.000 2.379 198 I HA 0.062 4.232 4.170 0.000 0.000 0.290 198 I C 1.107 177.182 176.117 -0.069 0.000 1.063 198 I CA -0.170 61.035 61.300 -0.159 0.000 1.351 198 I CB 0.405 38.324 38.000 -0.136 0.000 1.410 198 I HN 0.273 nan 8.210 nan 0.000 0.505 199 M N 5.586 125.162 119.600 -0.040 0.000 3.179 199 M HA 0.563 5.043 4.480 0.000 0.000 0.267 199 M C -0.094 176.235 176.300 0.048 0.000 1.212 199 M CA -0.298 55.009 55.300 0.013 0.000 1.105 199 M CB 0.257 32.866 32.600 0.014 0.000 1.211 199 M HN 0.448 nan 8.290 nan 0.000 0.541 200 A N 0.522 123.384 122.820 0.071 0.000 2.276 200 A HA 0.603 4.923 4.320 0.000 0.000 0.300 200 A C 0.879 178.572 177.584 0.182 0.000 1.235 200 A CA -0.724 51.371 52.037 0.097 0.000 0.867 200 A CB 0.537 19.585 19.000 0.079 0.000 1.137 200 A HN 0.640 nan 8.150 nan 0.000 0.527 201 S N 2.213 117.985 115.700 0.120 0.000 2.428 201 S HA -0.038 4.432 4.470 0.000 0.000 0.230 201 S C 0.573 175.245 174.600 0.120 0.000 1.014 201 S CA 1.080 59.371 58.200 0.153 0.000 0.957 201 S CB -0.252 62.998 63.200 0.082 0.000 0.784 201 S HN 0.830 nan 8.310 nan 0.000 0.499 202 N N 0.328 118.971 118.700 -0.094 0.000 2.235 202 N HA 0.313 5.053 4.740 0.000 0.000 0.293 202 N C -2.579 172.597 175.510 -0.556 0.000 1.083 202 N CA -1.799 51.011 53.050 -0.399 0.000 0.801 202 N CB 2.209 40.570 38.487 -0.209 0.000 1.559 202 N HN -0.195 nan 8.380 nan 0.000 0.472 203 P HA -0.171 nan 4.420 nan 0.000 0.217 203 P C 0.391 177.550 177.300 -0.235 0.000 1.148 203 P CA 1.424 64.217 63.100 -0.511 0.000 0.828 203 P CB 0.375 31.814 31.700 -0.436 0.000 0.783 204 E N -0.017 120.058 120.200 -0.208 0.000 2.153 204 E HA -0.163 4.187 4.350 0.000 0.000 0.194 204 E C 1.682 178.230 176.600 -0.087 0.000 0.988 204 E CA 1.053 57.381 56.400 -0.120 0.000 0.811 204 E CB -1.006 28.633 29.700 -0.102 0.000 0.746 204 E HN 0.296 nan 8.360 nan 0.000 0.466 205 D N -0.120 120.225 120.400 -0.092 0.000 2.311 205 D HA -0.136 4.504 4.640 0.000 0.000 0.212 205 D C 1.176 177.454 176.300 -0.037 0.000 0.972 205 D CA 0.841 54.813 54.000 -0.047 0.000 0.887 205 D CB 0.064 40.845 40.800 -0.031 0.000 0.915 205 D HN 0.271 nan 8.370 nan 0.000 0.497 206 L N -0.949 120.240 121.223 -0.056 0.000 2.667 206 L HA 0.263 4.604 4.340 0.000 0.000 0.232 206 L C 1.297 178.140 176.870 -0.045 0.000 1.138 206 L CA 0.052 54.863 54.840 -0.050 0.000 0.921 206 L CB 0.194 42.225 42.059 -0.046 0.000 1.180 206 L HN -0.027 nan 8.230 nan 0.000 0.487 207 G N 1.347 110.120 108.800 -0.046 0.000 2.176 207 G HA2 -0.224 3.736 3.960 0.000 0.000 0.252 207 G HA3 -0.224 3.736 3.960 0.000 0.000 0.252 207 G C 0.054 174.928 174.900 -0.042 0.000 1.024 207 G CA 0.329 45.405 45.100 -0.039 0.000 0.755 207 G HN 0.307 nan 8.290 nan 0.000 0.507 208 V N -4.737 115.145 119.914 -0.054 0.000 3.078 208 V HA 0.946 5.066 4.120 0.000 0.000 0.311 208 V C 0.911 176.964 176.094 -0.068 0.000 1.138 208 V CA -0.170 62.100 62.300 -0.049 0.000 1.007 208 V CB 1.282 33.083 31.823 -0.036 0.000 1.045 208 V HN 1.273 nan 8.190 nan 0.000 0.432 209 A N 0.588 123.374 122.820 -0.056 0.000 2.072 209 A HA 0.351 4.671 4.320 0.000 0.000 0.216 209 A C 0.622 178.163 177.584 -0.072 0.000 1.156 209 A CA 1.586 53.584 52.037 -0.065 0.000 0.701 209 A CB -0.456 18.516 19.000 -0.047 0.000 0.816 209 A HN 1.053 nan 8.150 nan 0.000 0.458 210 D N -2.696 117.678 120.400 -0.044 0.000 2.599 210 D HA 0.548 5.188 4.640 0.000 0.000 0.252 210 D C -1.780 174.547 176.300 0.044 0.000 1.232 210 D CA -0.317 53.680 54.000 -0.004 0.000 0.819 210 D CB 1.562 42.368 40.800 0.011 0.000 1.401 210 D HN 0.038 nan 8.370 nan 0.000 0.429 211 L N 1.217 122.526 121.223 0.142 0.000 2.470 211 L HA 0.566 4.906 4.340 0.000 0.000 0.268 211 L C -1.323 175.626 176.870 0.132 0.000 0.964 211 L CA -0.307 54.617 54.840 0.141 0.000 0.839 211 L CB 1.659 43.848 42.059 0.216 0.000 1.276 211 L HN 0.340 nan 8.230 nan 0.000 0.403 212 K N 4.587 125.028 120.400 0.068 0.000 2.208 212 K HA 0.621 4.941 4.320 0.000 0.000 0.247 212 K C -1.068 175.548 176.600 0.027 0.000 0.953 212 K CA -0.810 55.513 56.287 0.059 0.000 0.837 212 K CB 1.755 34.280 32.500 0.042 0.000 1.131 212 K HN 0.526 nan 8.250 nan 0.000 0.431 213 L N 1.631 122.876 121.223 0.036 0.000 2.499 213 L HA 0.063 4.403 4.340 0.000 0.000 0.273 213 L C 1.310 178.181 176.870 0.002 0.000 1.195 213 L CA 0.824 55.670 54.840 0.010 0.000 0.882 213 L CB 0.005 42.081 42.059 0.028 0.000 1.133 213 L HN 1.106 nan 8.230 nan 0.000 0.483 214 G N 1.454 110.248 108.800 -0.011 0.000 2.213 214 G HA2 -0.224 3.736 3.960 0.000 0.000 0.236 214 G HA3 -0.224 3.736 3.960 0.000 0.000 0.236 214 G C 0.094 174.986 174.900 -0.012 0.000 0.991 214 G CA -0.336 44.755 45.100 -0.015 0.000 0.629 214 G HN 0.597 nan 8.290 nan 0.000 0.517 215 D N 0.659 121.052 120.400 -0.012 0.000 2.414 215 D HA 0.441 5.081 4.640 0.000 0.000 0.242 215 D C 0.990 177.286 176.300 -0.007 0.000 1.129 215 D CA 0.180 54.175 54.000 -0.008 0.000 0.885 215 D CB 0.768 41.564 40.800 -0.005 0.000 1.198 215 D HN 0.380 nan 8.370 nan 0.000 0.437 216 I N 2.003 122.574 120.570 0.000 0.000 2.365 216 I HA 0.225 4.395 4.170 0.000 0.000 0.291 216 I C 0.348 176.458 176.117 -0.011 0.000 1.004 216 I CA -0.640 60.660 61.300 -0.000 0.000 1.311 216 I CB 1.062 39.068 38.000 0.010 0.000 1.401 216 I HN 0.060 nan 8.210 nan 0.000 0.491 217 V N 2.851 122.754 119.914 -0.019 0.000 3.040 217 V HA 0.959 5.079 4.120 0.000 0.000 0.312 217 V C -0.389 175.686 176.094 -0.031 0.000 1.115 217 V CA -0.791 61.491 62.300 -0.031 0.000 0.998 217 V CB 1.750 33.544 31.823 -0.049 0.000 1.042 217 V HN 0.770 nan 8.190 nan 0.000 0.433 218 A N 3.071 125.867 122.820 -0.040 0.000 2.324 218 A HA 0.913 5.233 4.320 0.000 0.000 0.330 218 A C -0.634 176.912 177.584 -0.063 0.000 1.165 218 A CA -0.723 51.290 52.037 -0.040 0.000 0.813 218 A CB 0.816 19.794 19.000 -0.037 0.000 1.197 218 A HN 0.928 nan 8.150 nan 0.000 0.484 219 I N 2.032 122.568 120.570 -0.056 0.000 2.382 219 I HA 0.205 4.375 4.170 0.000 0.000 0.286 219 I C -0.069 176.002 176.117 -0.076 0.000 1.002 219 I CA -0.119 61.121 61.300 -0.100 0.000 1.135 219 I CB 1.768 39.712 38.000 -0.093 0.000 1.288 219 I HN 0.697 nan 8.210 nan 0.000 0.448 220 Q N 5.457 125.195 119.800 -0.103 0.000 2.286 220 Q HA 0.179 4.519 4.340 0.000 0.000 0.257 220 Q C -0.488 175.485 176.000 -0.046 0.000 0.941 220 Q CA -0.280 55.485 55.803 -0.062 0.000 0.912 220 Q CB 0.827 29.534 28.738 -0.053 0.000 1.192 220 Q HN 0.533 nan 8.270 nan 0.000 0.410 221 D N 0.902 121.282 120.400 -0.033 0.000 3.017 221 D HA -0.176 4.464 4.640 0.000 0.000 0.220 221 D C -0.807 175.531 176.300 0.063 0.000 1.141 221 D CA 1.094 55.038 54.000 -0.093 0.000 0.848 221 D CB -1.269 39.448 40.800 -0.138 0.000 1.102 221 D HN 0.630 nan 8.370 nan 0.000 0.427 222 H N 0.439 119.477 119.070 -0.053 0.000 2.547 222 H HA 0.226 4.783 4.556 0.000 0.000 0.342 222 H C -0.397 174.923 175.328 -0.014 0.000 1.048 222 H CA -0.748 55.305 56.048 0.008 0.000 1.204 222 H CB 1.738 31.575 29.762 0.125 0.000 1.493 222 H HN -0.052 nan 8.280 nan 0.000 0.511 223 D N 2.785 123.192 120.400 0.012 0.000 2.232 223 D HA 0.035 4.675 4.640 0.000 0.000 0.242 223 D C -0.252 176.012 176.300 -0.059 0.000 1.093 223 D CA -0.286 53.698 54.000 -0.027 0.000 0.845 223 D CB 0.909 41.681 40.800 -0.046 0.000 1.124 223 D HN 0.604 nan 8.370 nan 0.000 0.467 224 N N 2.358 121.020 118.700 -0.063 0.000 2.416 224 N HA 0.038 4.778 4.740 0.000 0.000 0.267 224 N C 0.666 176.068 175.510 -0.179 0.000 1.294 224 N CA -0.210 52.776 53.050 -0.107 0.000 0.891 224 N CB 1.012 39.465 38.487 -0.057 0.000 1.238 224 N HN 0.241 nan 8.380 nan 0.000 0.508 225 S N -0.110 115.446 115.700 -0.239 0.000 2.383 225 S HA -0.007 4.463 4.470 0.000 0.000 0.227 225 S C 0.696 174.719 174.600 -0.961 0.000 1.026 225 S CA 1.288 59.169 58.200 -0.532 0.000 0.981 225 S CB 0.180 63.081 63.200 -0.498 0.000 0.818 225 S HN 0.413 nan 8.310 nan 0.000 0.472 226 Y N 0.143 120.412 120.300 -0.052 0.000 3.057 226 Y HA 0.487 5.037 4.550 0.000 0.000 0.148 226 Y C 1.625 177.485 175.900 -0.066 0.000 0.877 226 Y CA -0.539 57.531 58.100 -0.051 0.000 1.833 226 Y CB -0.870 37.564 38.460 -0.043 0.000 1.278 226 Y HN 0.168 nan 8.280 nan 0.000 0.357 227 G N 0.832 109.691 108.800 0.098 0.000 2.634 227 G HA2 0.394 4.354 3.960 0.000 0.000 0.255 227 G HA3 0.394 4.354 3.960 0.000 0.000 0.255 227 G C -0.911 173.928 174.900 -0.101 0.000 1.205 227 G CA -0.300 44.795 45.100 -0.009 0.000 0.884 227 G HN 0.059 nan 8.290 nan 0.000 0.549 228 V N 0.815 120.624 119.914 -0.175 0.000 2.530 228 V HA 0.512 4.632 4.120 0.000 0.000 0.282 228 V C 1.261 177.124 176.094 -0.385 0.000 1.048 228 V CA 1.092 63.176 62.300 -0.360 0.000 0.997 228 V CB 0.652 32.190 31.823 -0.476 0.000 0.987 228 V HN 1.740 nan 8.190 nan 0.000 0.477 229 G N 3.925 112.450 108.800 -0.458 0.000 2.256 229 G HA2 -0.255 3.705 3.960 0.000 0.000 0.272 229 G HA3 -0.255 3.705 3.960 0.000 0.000 0.272 229 G C 0.043 174.633 174.900 -0.517 0.000 1.076 229 G CA 0.367 45.180 45.100 -0.479 0.000 0.882 229 G HN 0.898 nan 8.290 nan 0.000 0.497 230 K N 0.296 120.499 120.400 -0.329 0.000 2.402 230 K HA 0.363 4.683 4.320 0.000 0.000 0.285 230 K C 0.361 176.833 176.600 -0.214 0.000 1.054 230 K CA -0.809 55.363 56.287 -0.191 0.000 1.001 230 K CB -0.136 32.310 32.500 -0.089 0.000 0.946 230 K HN 0.374 nan 8.250 nan 0.000 0.473 231 Y N 4.613 124.800 120.300 -0.189 0.000 2.544 231 Y HA 0.153 4.703 4.550 0.000 0.000 0.330 231 Y C -0.292 175.625 175.900 0.029 0.000 1.136 231 Y CA 0.382 58.488 58.100 0.011 0.000 1.417 231 Y CB 0.457 38.966 38.460 0.082 0.000 1.229 231 Y HN 0.690 nan 8.280 nan 0.000 0.532 232 R N 5.493 125.622 120.500 -0.618 0.000 2.518 232 R HA 0.232 4.572 4.340 0.000 0.000 0.287 232 R C -1.472 174.484 176.300 -0.574 0.000 1.135 232 R CA -1.016 54.802 56.100 -0.471 0.000 0.967 232 R CB 0.786 30.980 30.300 -0.178 0.000 1.212 232 R HN 0.629 nan 8.270 nan 0.000 0.422 233 K N 2.417 122.503 120.400 -0.523 0.000 2.453 233 K HA 0.178 4.498 4.320 0.000 0.000 0.280 233 K C 0.884 177.397 176.600 -0.145 0.000 1.045 233 K CA 1.944 58.068 56.287 -0.273 0.000 1.059 233 K CB 0.451 32.918 32.500 -0.055 0.000 0.901 233 K HN 0.763 nan 8.250 nan 0.000 0.475 234 G N 2.037 110.770 108.800 -0.111 0.000 2.213 234 G HA2 -0.256 3.704 3.960 0.000 0.000 0.236 234 G HA3 -0.256 3.704 3.960 0.000 0.000 0.236 234 G C 0.255 175.114 174.900 -0.069 0.000 0.991 234 G CA -0.007 45.051 45.100 -0.070 0.000 0.629 234 G HN 0.955 nan 8.290 nan 0.000 0.517 235 A N -0.587 122.177 122.820 -0.093 0.000 2.366 235 A HA 0.818 5.138 4.320 0.000 0.000 0.249 235 A C 0.302 177.862 177.584 -0.040 0.000 1.084 235 A CA 0.537 52.537 52.037 -0.062 0.000 0.794 235 A CB 1.505 20.467 19.000 -0.063 0.000 1.034 235 A HN 1.821 nan 8.150 nan 0.000 0.491 236 V N 0.780 120.680 119.914 -0.022 0.000 2.932 236 V HA 0.704 4.824 4.120 0.000 0.000 0.307 236 V C -0.472 175.625 176.094 0.005 0.000 1.147 236 V CA -0.226 62.067 62.300 -0.012 0.000 0.951 236 V CB 2.414 34.219 31.823 -0.030 0.000 1.031 236 V HN 1.057 nan 8.190 nan 0.000 0.426 237 S N 6.207 121.922 115.700 0.025 0.000 2.566 237 S HA 0.771 5.241 4.470 0.000 0.000 0.298 237 S C -1.076 173.537 174.600 0.022 0.000 1.083 237 S CA -0.595 57.627 58.200 0.038 0.000 0.978 237 S CB 1.668 64.928 63.200 0.100 0.000 1.073 237 S HN 0.649 nan 8.310 nan 0.000 0.491 238 I N 1.867 122.451 120.570 0.023 0.000 2.474 238 I HA 0.718 4.888 4.170 0.000 0.000 0.294 238 I C 0.603 176.738 176.117 0.030 0.000 1.005 238 I CA -0.243 61.067 61.300 0.017 0.000 1.113 238 I CB 1.199 39.211 38.000 0.019 0.000 1.289 238 I HN 0.803 nan 8.210 nan 0.000 0.436 239 G N 4.288 113.099 108.800 0.018 0.000 2.708 239 G HA2 0.662 4.622 3.960 0.000 0.000 0.289 239 G HA3 0.662 4.622 3.960 0.000 0.000 0.289 239 G C -1.757 173.147 174.900 0.006 0.000 1.416 239 G CA -0.418 44.696 45.100 0.023 0.000 0.829 239 G HN 0.279 nan 8.290 nan 0.000 0.480 240 V N 0.298 120.216 119.914 0.007 0.000 2.495 240 V HA 0.445 4.565 4.120 0.000 0.000 0.298 240 V C 0.166 176.244 176.094 -0.027 0.000 1.031 240 V CA -0.802 61.496 62.300 -0.003 0.000 0.871 240 V CB 1.590 33.420 31.823 0.012 0.000 0.988 240 V HN 0.575 nan 8.190 nan 0.000 0.432 241 V N 5.635 125.521 119.914 -0.047 0.000 2.508 241 V HA 0.125 4.246 4.120 0.000 0.000 0.281 241 V C 0.977 177.026 176.094 -0.074 0.000 1.041 241 V CA 0.611 62.858 62.300 -0.088 0.000 1.016 241 V CB 1.259 33.032 31.823 -0.084 0.000 0.984 241 V HN 0.872 nan 8.190 nan 0.000 0.478 242 V N 1.628 121.475 119.914 -0.112 0.000 3.612 242 V HA 0.411 4.531 4.120 0.000 0.000 0.268 242 V C 0.293 176.389 176.094 0.003 0.000 1.365 242 V CA 0.761 63.040 62.300 -0.035 0.000 1.044 242 V CB -0.373 31.464 31.823 0.024 0.000 0.820 242 V HN 1.025 nan 8.190 nan 0.000 0.444 243 H N -0.557 118.459 119.070 -0.091 0.000 2.990 243 H HA 0.804 5.360 4.556 0.000 0.000 0.343 243 H C -0.216 175.023 175.328 -0.150 0.000 1.270 243 H CA -0.251 55.724 56.048 -0.121 0.000 1.118 243 H CB 1.002 30.655 29.762 -0.180 0.000 1.861 243 H HN 0.229 nan 8.280 nan 0.000 0.544 244 S N 1.008 116.783 115.700 0.125 0.000 2.624 244 S HA 0.616 5.086 4.470 0.000 0.000 0.263 244 S C 0.688 175.254 174.600 -0.056 0.000 1.287 244 S CA -0.446 57.754 58.200 -0.000 0.000 0.990 244 S CB 0.372 63.592 63.200 0.032 0.000 0.950 244 S HN 1.108 nan 8.310 nan 0.000 0.561 245 A N 0.265 122.941 122.820 -0.240 0.000 2.521 245 A HA 0.439 4.759 4.320 0.000 0.000 0.237 245 A C 0.358 177.865 177.584 -0.128 0.000 1.087 245 A CA -0.267 51.608 52.037 -0.270 0.000 0.777 245 A CB -0.910 17.867 19.000 -0.372 0.000 1.035 245 A HN 1.008 nan 8.150 nan 0.000 0.510 246 C N -0.737 118.500 119.300 -0.104 0.000 2.889 246 C HA 0.558 5.018 4.460 0.000 0.000 0.307 246 C C 1.629 176.632 174.990 0.021 0.000 1.251 246 C CA 0.041 58.995 59.018 -0.107 0.000 1.593 246 C CB 1.344 28.938 27.740 -0.245 0.000 2.104 246 C HN 1.031 nan 8.230 nan 0.000 0.476 247 V N -0.621 119.320 119.914 0.045 0.000 3.307 247 V HA 0.163 4.283 4.120 0.000 0.000 0.253 247 V C 0.775 176.920 176.094 0.086 0.000 1.149 247 V CA 0.815 63.158 62.300 0.072 0.000 1.112 247 V CB -0.340 31.526 31.823 0.072 0.000 0.777 247 V HN 0.697 nan 8.190 nan 0.000 0.464 248 S N 1.367 117.127 115.700 0.100 0.000 2.610 248 S HA 0.752 5.222 4.470 0.000 0.000 0.273 248 S C 0.513 175.238 174.600 0.208 0.000 1.274 248 S CA 0.088 58.370 58.200 0.137 0.000 1.023 248 S CB 1.262 64.531 63.200 0.116 0.000 0.962 248 S HN 0.947 nan 8.310 nan 0.000 0.523 249 A N 1.091 124.018 122.820 0.178 0.000 2.546 249 A HA 0.467 4.787 4.320 0.000 0.000 0.243 249 A C 1.479 179.176 177.584 0.188 0.000 1.063 249 A CA 0.413 52.540 52.037 0.151 0.000 0.757 249 A CB -1.157 17.906 19.000 0.105 0.000 0.991 249 A HN 1.772 nan 8.150 nan 0.000 0.503 250 G N 1.597 110.455 108.800 0.097 0.000 2.176 250 G HA2 -0.183 3.777 3.960 0.000 0.000 0.253 250 G HA3 -0.183 3.777 3.960 0.000 0.000 0.253 250 G C 0.217 175.028 174.900 -0.148 0.000 0.979 250 G CA 0.511 45.600 45.100 -0.019 0.000 0.641 250 G HN 1.059 nan 8.290 nan 0.000 0.530 251 H N -0.062 119.058 119.070 0.083 0.000 2.676 251 H HA 0.710 5.266 4.556 0.000 0.000 0.352 251 H C 0.627 175.957 175.328 0.003 0.000 1.193 251 H CA 0.304 56.394 56.048 0.071 0.000 1.243 251 H CB 1.877 31.697 29.762 0.096 0.000 1.751 251 H HN 0.942 nan 8.280 nan 0.000 0.567 252 G N 0.335 109.184 108.800 0.082 0.000 2.323 252 G HA2 0.106 4.066 3.960 0.000 0.000 0.291 252 G HA3 0.106 4.066 3.960 0.000 0.000 0.291 252 G C -3.173 171.651 174.900 -0.127 0.000 1.278 252 G CA -1.021 44.060 45.100 -0.032 0.000 0.860 252 G HN 0.241 nan 8.290 nan 0.000 0.504 253 P HA 0.324 nan 4.420 nan 0.000 0.263 253 P C 0.610 177.580 177.300 -0.550 0.000 1.195 253 P CA 0.672 63.509 63.100 -0.439 0.000 0.762 253 P CB 0.758 32.250 31.700 -0.347 0.000 0.799 254 G N 2.439 110.564 108.800 -1.125 0.000 2.467 254 G HA2 0.433 4.393 3.960 0.000 0.000 0.257 254 G HA3 0.433 4.393 3.960 0.000 0.000 0.257 254 G C -0.898 173.807 174.900 -0.324 0.000 1.227 254 G CA -0.205 44.500 45.100 -0.658 0.000 0.835 254 G HN 0.367 nan 8.290 nan 0.000 0.556 255 V N 1.950 121.777 119.914 -0.146 0.000 2.531 255 V HA 0.338 4.458 4.120 0.000 0.000 0.301 255 V C -0.244 175.890 176.094 0.067 0.000 1.034 255 V CA -0.664 61.591 62.300 -0.076 0.000 0.865 255 V CB 1.914 33.646 31.823 -0.151 0.000 0.995 255 V HN 0.546 nan 8.190 nan 0.000 0.424 256 V N 5.665 125.617 119.914 0.064 0.000 2.394 256 V HA 0.375 4.495 4.120 0.000 0.000 0.282 256 V C 0.103 176.249 176.094 0.088 0.000 1.031 256 V CA -0.598 61.761 62.300 0.099 0.000 0.881 256 V CB 1.915 33.783 31.823 0.075 0.000 0.982 256 V HN 0.628 nan 8.190 nan 0.000 0.451 257 V N 6.783 126.763 119.914 0.109 0.000 2.555 257 V HA 0.166 4.286 4.120 0.000 0.000 0.286 257 V C 1.100 177.214 176.094 0.034 0.000 1.044 257 V CA 0.359 62.709 62.300 0.083 0.000 1.026 257 V CB 1.077 32.953 31.823 0.088 0.000 0.981 257 V HN 0.892 nan 8.190 nan 0.000 0.480 258 I N 1.513 122.100 120.570 0.029 0.000 4.181 258 I HA 0.496 4.666 4.170 0.000 0.000 0.331 258 I C 0.348 176.463 176.117 -0.004 0.000 1.312 258 I CA 0.399 61.706 61.300 0.013 0.000 1.146 258 I CB 0.482 38.512 38.000 0.051 0.000 1.074 258 I HN 0.583 nan 8.210 nan 0.000 0.402 259 M N 1.090 120.693 119.600 0.005 0.000 2.373 259 M HA 0.458 4.938 4.480 0.000 0.000 0.290 259 M C -1.666 174.626 176.300 -0.014 0.000 1.143 259 M CA -0.114 55.182 55.300 -0.006 0.000 0.949 259 M CB 2.440 35.066 32.600 0.043 0.000 1.756 259 M HN 0.046 nan 8.290 nan 0.000 0.494 260 T N 2.405 116.936 114.554 -0.039 0.000 2.932 260 T HA 0.933 5.283 4.350 0.000 0.000 0.318 260 T C -0.756 173.916 174.700 -0.047 0.000 1.265 260 T CA 0.503 62.581 62.100 -0.037 0.000 1.036 260 T CB 1.932 70.771 68.868 -0.048 0.000 1.209 260 T HN 1.190 nan 8.240 nan 0.000 0.484 261 G N 2.452 111.229 108.800 -0.038 0.000 2.399 261 G HA2 0.377 4.337 3.960 0.000 0.000 0.256 261 G HA3 0.377 4.337 3.960 0.000 0.000 0.256 261 G C -1.838 173.042 174.900 -0.033 0.000 1.236 261 G CA -0.389 44.690 45.100 -0.036 0.000 0.914 261 G HN 0.850 nan 8.290 nan 0.000 0.482 262 D N -0.541 119.841 120.400 -0.031 0.000 2.181 262 D HA 0.440 5.081 4.640 0.000 0.000 0.248 262 D C 1.642 177.917 176.300 -0.040 0.000 1.020 262 D CA 0.103 54.084 54.000 -0.033 0.000 0.891 262 D CB 1.543 42.329 40.800 -0.023 0.000 1.187 262 D HN 0.562 nan 8.370 nan 0.000 0.443 263 E N 0.877 121.052 120.200 -0.042 0.000 2.265 263 E HA -0.207 4.143 4.350 0.000 0.000 0.196 263 E C 1.247 177.816 176.600 -0.051 0.000 0.996 263 E CA 1.123 57.495 56.400 -0.047 0.000 0.832 263 E CB -0.165 29.511 29.700 -0.041 0.000 0.756 263 E HN 0.349 nan 8.360 nan 0.000 0.491 264 S N 0.440 116.116 115.700 -0.039 0.000 2.481 264 S HA -0.009 4.461 4.470 0.000 0.000 0.231 264 S C 1.688 176.261 174.600 -0.046 0.000 0.996 264 S CA 0.376 58.554 58.200 -0.036 0.000 0.942 264 S CB 0.102 63.291 63.200 -0.019 0.000 0.768 264 S HN 0.171 nan 8.310 nan 0.000 0.520 265 K N 0.438 120.807 120.400 -0.052 0.000 2.350 265 K HA 0.402 4.722 4.320 0.000 0.000 0.196 265 K C 0.290 176.819 176.600 -0.119 0.000 1.084 265 K CA 0.190 56.436 56.287 -0.067 0.000 0.967 265 K CB 0.328 32.805 32.500 -0.038 0.000 0.950 265 K HN 0.425 nan 8.250 nan 0.000 0.512 266 I N 2.977 123.484 120.570 -0.105 0.000 2.321 266 I HA 0.226 4.396 4.170 0.000 0.000 0.291 266 I C -0.320 175.717 176.117 -0.132 0.000 0.998 266 I CA -0.518 60.711 61.300 -0.118 0.000 1.227 266 I CB 1.040 38.994 38.000 -0.077 0.000 1.368 266 I HN -0.187 nan 8.210 nan 0.000 0.466 267 L N 8.447 129.557 121.223 -0.189 0.000 2.356 267 L HA 0.424 4.764 4.340 0.000 0.000 0.264 267 L C -2.487 174.314 176.870 -0.115 0.000 1.029 267 L CA -1.842 52.880 54.840 -0.197 0.000 0.897 267 L CB 1.003 42.825 42.059 -0.395 0.000 1.256 267 L HN 0.263 nan 8.230 nan 0.000 0.444 268 P HA 0.126 nan 4.420 nan 0.000 0.276 268 P C -0.802 176.493 177.300 -0.009 0.000 1.230 268 P CA -0.108 62.973 63.100 -0.031 0.000 0.776 268 P CB 0.805 32.486 31.700 -0.031 0.000 0.888 269 E N 2.086 122.293 120.200 0.012 0.000 2.155 269 E HA 0.169 4.519 4.350 0.000 0.000 0.264 269 E C -0.398 176.208 176.600 0.009 0.000 0.886 269 E CA -0.583 55.832 56.400 0.025 0.000 0.752 269 E CB 1.628 31.360 29.700 0.053 0.000 1.133 269 E HN 0.472 nan 8.360 nan 0.000 0.414 270 E N 2.706 122.908 120.200 0.002 0.000 2.299 270 E HA 0.232 4.582 4.350 0.000 0.000 0.272 270 E C -0.212 176.386 176.600 -0.002 0.000 1.043 270 E CA -0.380 56.018 56.400 -0.004 0.000 0.895 270 E CB 0.603 30.298 29.700 -0.008 0.000 1.011 270 E HN 0.344 nan 8.360 nan 0.000 0.432 271 V N 1.690 121.602 119.914 -0.003 0.000 3.164 271 V HA 0.362 4.482 4.120 0.000 0.000 0.313 271 V C 1.041 177.131 176.094 -0.006 0.000 1.188 271 V CA -0.553 61.745 62.300 -0.003 0.000 1.058 271 V CB 1.743 33.566 31.823 -0.000 0.000 1.110 271 V HN 0.769 nan 8.190 nan 0.000 0.453 272 E N 0.850 121.046 120.200 -0.007 0.000 2.107 272 E HA -0.066 4.284 4.350 0.000 0.000 0.191 272 E C 0.821 177.414 176.600 -0.011 0.000 0.982 272 E CA 0.779 57.173 56.400 -0.010 0.000 0.809 272 E CB 0.427 30.121 29.700 -0.011 0.000 0.756 272 E HN 0.707 nan 8.360 nan 0.000 0.459 273 R N -0.073 120.421 120.500 -0.010 0.000 2.564 273 R HA 0.545 4.885 4.340 0.000 0.000 0.284 273 R C -1.948 174.348 176.300 -0.007 0.000 1.031 273 R CA -0.067 56.023 56.100 -0.015 0.000 0.904 273 R CB 2.182 32.466 30.300 -0.026 0.000 1.199 273 R HN 0.075 nan 8.270 nan 0.000 0.443 274 A N 4.430 127.245 122.820 -0.007 0.000 2.741 274 A HA 0.343 4.663 4.320 0.000 0.000 0.298 274 A C -1.726 175.861 177.584 0.006 0.000 1.153 274 A CA -0.723 51.323 52.037 0.015 0.000 0.816 274 A CB 0.883 19.895 19.000 0.020 0.000 1.396 274 A HN 0.662 nan 8.150 nan 0.000 0.407 275 N N 2.677 121.363 118.700 -0.024 0.000 2.397 275 N HA 0.265 5.005 4.740 0.000 0.000 0.291 275 N C 0.854 176.302 175.510 -0.102 0.000 1.065 275 N CA -0.417 52.600 53.050 -0.055 0.000 0.884 275 N CB 1.725 40.162 38.487 -0.083 0.000 1.551 275 N HN 0.667 nan 8.380 nan 0.000 0.487 276 I N 1.195 121.755 120.570 -0.016 0.000 2.567 276 I HA -0.142 4.028 4.170 0.000 0.000 0.257 276 I C 1.791 177.829 176.117 -0.132 0.000 1.184 276 I CA 1.249 62.573 61.300 0.041 0.000 1.451 276 I CB -0.222 37.805 38.000 0.045 0.000 1.089 276 I HN 0.411 nan 8.210 nan 0.000 0.441 277 S N 0.946 116.535 115.700 -0.185 0.000 2.442 277 S HA -0.186 4.284 4.470 0.000 0.000 0.236 277 S C 1.395 175.806 174.600 -0.316 0.000 1.007 277 S CA 1.255 59.316 58.200 -0.231 0.000 0.965 277 S CB -0.668 62.424 63.200 -0.180 0.000 0.773 277 S HN 0.513 nan 8.310 nan 0.000 0.504 278 D N 0.667 120.761 120.400 -0.511 0.000 2.350 278 D HA -0.013 4.627 4.640 0.000 0.000 0.216 278 D C 0.250 176.144 176.300 -0.675 0.000 0.968 278 D CA 0.854 54.469 54.000 -0.640 0.000 0.894 278 D CB -0.223 40.090 40.800 -0.813 0.000 0.909 278 D HN 0.747 nan 8.370 nan 0.000 0.520 279 Y N -0.472 119.748 120.300 -0.134 0.000 2.682 279 Y HA 0.352 4.902 4.550 0.000 0.000 0.251 279 Y C 0.727 176.469 175.900 -0.264 0.000 1.172 279 Y CA -0.422 57.580 58.100 -0.163 0.000 1.186 279 Y CB 0.588 38.949 38.460 -0.165 0.000 1.216 279 Y HN -0.240 nan 8.280 nan 0.000 0.540 280 L N 0.000 121.111 121.223 -0.187 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.653 54.840 -0.312 0.000 0.813 280 L CB 0.000 41.847 42.059 -0.354 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502