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_H DATA FIRST_RESID 0 DATA SEQUENCE HMRTNKDRLV RISVVGEIAP AKMRSPYSVT TEGTVRVIPV LGGITYNVKV DATA SEQUENCE GDSAYGWAGD HVEPGVSVMA RRKEEEIPLM TLSCIGNEVI VMSGDAKGSR DATA SEQUENCE GFVTGKHGGV NHVLVHFEEE VLGKLMVGDK ILIKAWGQGL KLLDHPDVKV DATA SEQUENCE MNIDPDLFEK LGIQEKNGKI HVPVVAKIPA HMMGSGIGAS SSASTDYDIM DATA SEQUENCE ASNPEDLGVA DLKLGDIVAI QDHDNSYGVG KYRKGAVSIG VVVHSACVSA DATA SEQUENCE GHGPGVVVIM TGDESKILPE EVERANISDY L 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.348 175.328 0.034 0.000 0.993 0 H CA 0.000 56.048 56.048 0.001 0.000 1.023 0 H CB 0.000 29.768 29.762 0.010 0.000 1.292 1 M N 1.244 120.957 119.600 0.188 0.000 2.472 1 M HA 0.419 4.899 4.480 0.000 0.000 0.331 1 M C 0.364 176.758 176.300 0.157 0.000 1.170 1 M CA -0.669 54.736 55.300 0.174 0.000 1.009 1 M CB 1.884 34.610 32.600 0.209 0.000 1.672 1 M HN 0.174 nan 8.290 nan 0.000 0.453 2 R N 1.693 122.265 120.500 0.120 0.000 2.316 2 R HA 0.271 4.611 4.340 0.000 0.000 0.314 2 R C -0.110 176.232 176.300 0.070 0.000 1.069 2 R CA 0.116 56.262 56.100 0.076 0.000 0.959 2 R CB 0.478 30.803 30.300 0.041 0.000 0.987 2 R HN 0.778 nan 8.270 nan 0.000 0.446 3 T N -1.020 113.565 114.554 0.051 0.000 2.901 3 T HA 0.176 4.526 4.350 0.000 0.000 0.293 3 T C 0.466 175.169 174.700 0.007 0.000 1.084 3 T CA -1.131 60.981 62.100 0.020 0.000 1.008 3 T CB 1.445 70.315 68.868 0.004 0.000 1.170 3 T HN 0.573 nan 8.240 nan 0.000 0.509 4 N N 0.600 119.291 118.700 -0.015 0.000 2.389 4 N HA 0.013 4.753 4.740 0.000 0.000 0.237 4 N C 1.102 176.615 175.510 0.004 0.000 1.148 4 N CA -0.489 52.559 53.050 -0.004 0.000 0.854 4 N CB -0.157 38.323 38.487 -0.012 0.000 1.115 4 N HN 0.936 nan 8.380 nan 0.000 0.492 5 K N -0.170 120.233 120.400 0.005 0.000 2.152 5 K HA -0.142 4.178 4.320 0.000 0.000 0.206 5 K C 0.193 176.880 176.600 0.145 0.000 1.048 5 K CA 1.359 57.665 56.287 0.031 0.000 0.933 5 K CB -0.033 32.476 32.500 0.016 0.000 0.721 5 K HN -0.098 nan 8.250 nan 0.000 0.447 6 D N 1.025 121.492 120.400 0.112 0.000 2.312 6 D HA -0.045 4.595 4.640 0.000 0.000 0.211 6 D C 1.460 177.818 176.300 0.096 0.000 0.964 6 D CA 0.723 54.792 54.000 0.114 0.000 0.877 6 D CB 0.081 40.923 40.800 0.071 0.000 0.924 6 D HN 0.348 nan 8.370 nan 0.000 0.515 7 R N -0.174 120.372 120.500 0.077 0.000 2.310 7 R HA 0.192 4.532 4.340 0.000 0.000 0.202 7 R C 0.540 176.890 176.300 0.083 0.000 0.933 7 R CA -0.069 56.069 56.100 0.064 0.000 1.054 7 R CB 0.360 30.682 30.300 0.037 0.000 0.985 7 R HN 0.135 nan 8.270 nan 0.000 0.489 8 L N 1.189 122.489 121.223 0.130 0.000 2.417 8 L HA 0.185 4.525 4.340 0.000 0.000 0.268 8 L C 0.166 177.171 176.870 0.225 0.000 1.158 8 L CA -0.485 54.451 54.840 0.159 0.000 0.819 8 L CB 1.018 43.167 42.059 0.150 0.000 1.112 8 L HN -0.212 nan 8.230 nan 0.000 0.458 9 V N 2.713 122.739 119.914 0.187 0.000 2.439 9 V HA 0.374 4.494 4.120 0.000 0.000 0.282 9 V C 0.120 176.342 176.094 0.213 0.000 1.039 9 V CA -0.546 61.844 62.300 0.150 0.000 0.913 9 V CB 1.493 33.370 31.823 0.090 0.000 0.983 9 V HN 0.667 nan 8.190 nan 0.000 0.460 10 R N 4.503 125.071 120.500 0.114 0.000 2.387 10 R HA 0.773 5.113 4.340 0.000 0.000 0.314 10 R C -1.306 175.011 176.300 0.027 0.000 0.958 10 R CA -0.429 55.706 56.100 0.057 0.000 0.846 10 R CB 1.264 31.421 30.300 -0.238 0.000 1.147 10 R HN 0.785 nan 8.270 nan 0.000 0.447 11 I N 2.759 123.362 120.570 0.055 0.000 2.752 11 I HA 0.230 4.400 4.170 0.000 0.000 0.295 11 I C -0.701 175.441 176.117 0.042 0.000 1.219 11 I CA -0.690 60.635 61.300 0.041 0.000 1.030 11 I CB 2.448 40.479 38.000 0.051 0.000 1.259 11 I HN 0.860 nan 8.210 nan 0.000 0.423 12 S N 6.172 121.888 115.700 0.028 0.000 2.481 12 S HA 0.350 4.820 4.470 0.000 0.000 0.282 12 S C -0.594 174.028 174.600 0.036 0.000 1.243 12 S CA -0.522 57.696 58.200 0.030 0.000 1.078 12 S CB 0.496 63.708 63.200 0.021 0.000 0.916 12 S HN 0.346 nan 8.310 nan 0.000 0.495 13 V N 5.414 125.355 119.914 0.045 0.000 2.357 13 V HA 0.454 4.574 4.120 0.000 0.000 0.284 13 V C 0.289 176.408 176.094 0.042 0.000 1.018 13 V CA -0.692 61.635 62.300 0.045 0.000 0.841 13 V CB 1.241 33.097 31.823 0.055 0.000 0.991 13 V HN 0.937 nan 8.190 nan 0.000 0.437 14 V N 2.949 122.884 119.914 0.034 0.000 2.834 14 V HA 1.127 5.247 4.120 0.000 0.000 0.313 14 V C 0.356 176.467 176.094 0.028 0.000 1.060 14 V CA 0.103 62.421 62.300 0.030 0.000 0.989 14 V CB 1.413 33.249 31.823 0.022 0.000 1.041 14 V HN 0.960 nan 8.190 nan 0.000 0.459 15 G N 2.069 110.883 108.800 0.024 0.000 2.634 15 G HA2 0.695 4.655 3.960 0.000 0.000 0.309 15 G HA3 0.695 4.655 3.960 0.000 0.000 0.309 15 G C -1.427 173.475 174.900 0.004 0.000 1.299 15 G CA -0.189 44.920 45.100 0.015 0.000 0.798 15 G HN 1.230 nan 8.290 nan 0.000 0.490 16 E N -1.102 119.091 120.200 -0.012 0.000 2.408 16 E HA 0.578 4.928 4.350 0.000 0.000 0.275 16 E C -1.001 175.568 176.600 -0.051 0.000 0.935 16 E CA -1.015 55.370 56.400 -0.025 0.000 0.775 16 E CB 2.269 31.954 29.700 -0.024 0.000 1.277 16 E HN 0.420 nan 8.360 nan 0.000 0.455 17 I N 1.643 122.179 120.570 -0.058 0.000 2.683 17 I HA 0.147 4.317 4.170 0.000 0.000 0.286 17 I C 0.352 176.404 176.117 -0.108 0.000 1.175 17 I CA 0.046 61.295 61.300 -0.085 0.000 1.429 17 I CB 0.658 38.609 38.000 -0.082 0.000 1.371 17 I HN 0.628 nan 8.210 nan 0.000 0.569 18 A N 9.627 132.342 122.820 -0.175 0.000 2.316 18 A HA 0.619 4.939 4.320 0.000 0.000 0.284 18 A C -2.253 175.256 177.584 -0.124 0.000 1.115 18 A CA -1.489 50.431 52.037 -0.195 0.000 0.812 18 A CB 0.135 18.851 19.000 -0.473 0.000 1.064 18 A HN 0.456 nan 8.150 nan 0.000 0.489 19 P HA 0.265 nan 4.420 nan 0.000 0.272 19 P C -0.057 177.232 177.300 -0.017 0.000 1.230 19 P CA 0.016 63.095 63.100 -0.034 0.000 0.788 19 P CB 0.567 32.259 31.700 -0.013 0.000 0.949 20 A N 2.717 125.530 122.820 -0.011 0.000 2.540 20 A HA 0.106 4.426 4.320 0.000 0.000 0.239 20 A C 0.312 177.905 177.584 0.015 0.000 1.061 20 A CA 0.507 52.547 52.037 0.005 0.000 0.758 20 A CB -0.594 18.407 19.000 0.001 0.000 0.991 20 A HN 0.464 nan 8.150 nan 0.000 0.502 21 K N 1.507 121.922 120.400 0.026 0.000 2.378 21 K HA 0.708 5.028 4.320 0.000 0.000 0.252 21 K C -1.159 175.433 176.600 -0.012 0.000 0.931 21 K CA -0.196 56.099 56.287 0.012 0.000 0.794 21 K CB 2.125 34.641 32.500 0.027 0.000 1.181 21 K HN 0.786 nan 8.250 nan 0.000 0.425 22 M N 2.194 121.780 119.600 -0.023 0.000 2.284 22 M HA 0.319 4.799 4.480 0.000 0.000 0.281 22 M C 0.290 176.570 176.300 -0.034 0.000 1.083 22 M CA -0.485 54.796 55.300 -0.032 0.000 0.965 22 M CB 2.352 34.933 32.600 -0.032 0.000 1.717 22 M HN 0.445 nan 8.290 nan 0.000 0.479 23 R N 0.281 120.759 120.500 -0.037 0.000 2.276 23 R HA 0.220 4.560 4.340 0.000 0.000 0.196 23 R C 0.338 176.627 176.300 -0.018 0.000 0.961 23 R CA 0.271 56.354 56.100 -0.029 0.000 1.024 23 R CB 0.726 31.005 30.300 -0.034 0.000 0.940 23 R HN 0.603 nan 8.270 nan 0.000 0.480 24 S N -0.734 114.955 115.700 -0.020 0.000 2.550 24 S HA 0.287 4.757 4.470 0.000 0.000 0.270 24 S C -2.215 172.347 174.600 -0.063 0.000 1.145 24 S CA -1.454 56.736 58.200 -0.017 0.000 0.852 24 S CB 1.885 65.110 63.200 0.041 0.000 1.119 24 S HN -0.168 nan 8.310 nan 0.000 0.465 25 P HA -0.008 nan 4.420 nan 0.000 0.218 25 P C -0.290 176.855 177.300 -0.260 0.000 1.148 25 P CA 1.156 64.089 63.100 -0.277 0.000 0.822 25 P CB -0.164 31.243 31.700 -0.488 0.000 0.784 26 Y N -0.097 120.206 120.300 0.005 0.000 2.334 26 Y HA 0.353 4.903 4.550 0.000 0.000 0.328 26 Y C 1.018 176.921 175.900 0.005 0.000 1.130 26 Y CA -0.684 57.421 58.100 0.008 0.000 1.163 26 Y CB 0.916 39.381 38.460 0.008 0.000 1.207 26 Y HN -0.237 nan 8.280 nan 0.000 0.471 27 S N 1.787 117.602 115.700 0.191 0.000 2.475 27 S HA 0.558 5.028 4.470 0.000 0.000 0.298 27 S C -0.752 173.906 174.600 0.097 0.000 1.119 27 S CA -0.866 57.400 58.200 0.110 0.000 1.085 27 S CB 1.246 64.496 63.200 0.083 0.000 1.028 27 S HN 0.337 nan 8.310 nan 0.000 0.489 28 V N 3.700 123.653 119.914 0.064 0.000 2.432 28 V HA 0.390 4.510 4.120 0.000 0.000 0.275 28 V C 0.981 177.102 176.094 0.045 0.000 1.043 28 V CA -0.667 61.658 62.300 0.041 0.000 0.925 28 V CB 1.025 32.867 31.823 0.032 0.000 0.985 28 V HN 1.043 nan 8.190 nan 0.000 0.466 29 T N 0.751 115.329 114.554 0.039 0.000 2.824 29 T HA 0.156 4.506 4.350 0.000 0.000 0.277 29 T C 1.405 176.134 174.700 0.048 0.000 0.975 29 T CA 0.232 62.360 62.100 0.047 0.000 0.966 29 T CB 1.195 70.088 68.868 0.041 0.000 1.054 29 T HN 0.821 nan 8.240 nan 0.000 0.533 30 T N -1.843 112.744 114.554 0.055 0.000 3.035 30 T HA 0.005 4.355 4.350 0.000 0.000 0.268 30 T C 1.168 175.891 174.700 0.038 0.000 1.109 30 T CA 0.765 62.898 62.100 0.054 0.000 1.119 30 T CB -0.432 68.472 68.868 0.061 0.000 0.900 30 T HN 0.652 nan 8.240 nan 0.000 0.503 31 E N 1.167 121.386 120.200 0.031 0.000 2.502 31 E HA 0.363 4.713 4.350 0.000 0.000 0.194 31 E C 1.532 178.139 176.600 0.012 0.000 1.062 31 E CA 0.457 56.869 56.400 0.021 0.000 0.867 31 E CB -0.525 29.186 29.700 0.018 0.000 0.888 31 E HN 0.635 nan 8.360 nan 0.000 0.510 32 G N 1.151 109.958 108.800 0.013 0.000 2.147 32 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 32 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 32 G C 0.475 175.366 174.900 -0.016 0.000 1.005 32 G CA 0.651 45.752 45.100 0.001 0.000 0.713 32 G HN 0.409 nan 8.290 nan 0.000 0.515 33 T N -2.643 111.904 114.554 -0.012 0.000 2.944 33 T HA 0.814 5.164 4.350 0.000 0.000 0.284 33 T C 0.294 174.972 174.700 -0.035 0.000 1.010 33 T CA -0.245 61.838 62.100 -0.029 0.000 1.025 33 T CB 2.509 71.370 68.868 -0.012 0.000 1.079 33 T HN 1.604 nan 8.240 nan 0.000 0.516 34 V N -0.523 119.345 119.914 -0.077 0.000 2.581 34 V HA 0.823 4.943 4.120 0.000 0.000 0.303 34 V C -0.451 175.674 176.094 0.052 0.000 1.041 34 V CA -1.225 61.035 62.300 -0.066 0.000 0.907 34 V CB 1.133 32.727 31.823 -0.382 0.000 0.994 34 V HN 1.015 nan 8.190 nan 0.000 0.442 35 R N 2.341 122.930 120.500 0.148 0.000 2.744 35 R HA 0.768 5.108 4.340 0.000 0.000 0.279 35 R C -1.610 174.818 176.300 0.213 0.000 0.977 35 R CA -0.881 55.316 56.100 0.162 0.000 0.906 35 R CB 2.726 33.089 30.300 0.104 0.000 1.197 35 R HN 0.652 nan 8.270 nan 0.000 0.463 36 V N 5.045 125.054 119.914 0.159 0.000 2.304 36 V HA 0.414 4.534 4.120 0.000 0.000 0.269 36 V C 0.018 176.145 176.094 0.055 0.000 1.036 36 V CA -0.320 62.024 62.300 0.073 0.000 0.840 36 V CB 0.304 32.133 31.823 0.010 0.000 1.036 36 V HN 0.574 nan 8.190 nan 0.000 0.466 37 I N 2.771 123.372 120.570 0.051 0.000 2.894 37 I HA 0.746 4.916 4.170 0.000 0.000 0.302 37 I C -2.930 173.211 176.117 0.039 0.000 1.188 37 I CA -2.774 58.558 61.300 0.053 0.000 1.014 37 I CB 2.486 40.530 38.000 0.072 0.000 1.242 37 I HN 0.258 nan 8.210 nan 0.000 0.430 38 P HA 0.294 nan 4.420 nan 0.000 0.272 38 P C -0.233 177.082 177.300 0.025 0.000 1.223 38 P CA -0.200 62.914 63.100 0.024 0.000 0.784 38 P CB 1.239 32.952 31.700 0.023 0.000 0.923 39 V N 0.833 120.755 119.914 0.014 0.000 6.981 39 V HA 0.372 4.492 4.120 0.000 0.000 0.267 39 V C 0.394 176.497 176.094 0.014 0.000 1.691 39 V CA -0.414 61.898 62.300 0.019 0.000 0.587 39 V CB -0.575 31.249 31.823 0.002 0.000 1.625 39 V HN 0.350 nan 8.190 nan 0.000 0.354 40 L N -0.294 120.940 121.223 0.017 0.000 2.397 40 L HA 1.061 5.401 4.340 0.000 0.000 0.266 40 L C 0.358 177.281 176.870 0.088 0.000 1.040 40 L CA 0.182 55.054 54.840 0.053 0.000 0.800 40 L CB 0.103 42.199 42.059 0.061 0.000 1.324 40 L HN 1.165 nan 8.230 nan 0.000 0.469 41 G N -1.881 107.019 108.800 0.167 0.000 2.698 41 G HA2 0.443 4.403 3.960 0.000 0.000 0.225 41 G HA3 0.443 4.403 3.960 0.000 0.000 0.225 41 G C 0.161 175.044 174.900 -0.028 0.000 1.345 41 G CA -0.277 44.887 45.100 0.106 0.000 0.871 41 G HN 2.692 nan 8.290 nan 0.000 0.540 42 G N -1.904 106.843 108.800 -0.089 0.000 2.828 42 G HA2 0.227 4.187 3.960 0.000 0.000 0.463 42 G HA3 0.227 4.187 3.960 0.000 0.000 0.463 42 G C -0.118 174.679 174.900 -0.171 0.000 1.394 42 G CA 0.081 45.114 45.100 -0.112 0.000 0.862 42 G HN 1.782 nan 8.290 nan 0.000 0.540 43 I N 1.192 121.613 120.570 -0.249 0.000 2.308 43 I HA 0.315 4.485 4.170 0.000 0.000 0.293 43 I C 0.788 176.544 176.117 -0.603 0.000 1.078 43 I CA -0.059 60.975 61.300 -0.444 0.000 1.292 43 I CB 1.095 38.748 38.000 -0.579 0.000 1.423 43 I HN 0.410 nan 8.210 nan 0.000 0.493 44 T N 6.213 120.515 114.554 -0.419 0.000 2.738 44 T HA 0.201 4.551 4.350 0.000 0.000 0.298 44 T C 0.763 175.267 174.700 -0.326 0.000 0.962 44 T CA -0.139 61.772 62.100 -0.315 0.000 0.972 44 T CB 0.278 69.016 68.868 -0.216 0.000 0.928 44 T HN 0.326 nan 8.240 nan 0.000 0.474 45 Y N 2.106 122.364 120.300 -0.071 0.000 2.395 45 Y HA -0.000 4.550 4.550 0.000 0.000 0.293 45 Y C 2.147 178.019 175.900 -0.046 0.000 1.123 45 Y CA 0.412 58.482 58.100 -0.050 0.000 1.227 45 Y CB 0.098 38.539 38.460 -0.032 0.000 1.012 45 Y HN 0.587 nan 8.280 nan 0.000 0.552 46 N N -0.886 117.842 118.700 0.047 0.000 2.291 46 N HA 0.145 4.885 4.740 0.000 0.000 0.244 46 N C -1.089 174.340 175.510 -0.134 0.000 1.216 46 N CA 0.182 53.248 53.050 0.026 0.000 0.879 46 N CB 0.152 38.700 38.487 0.101 0.000 1.167 46 N HN -0.012 nan 8.380 nan 0.000 0.515 47 V N 1.198 120.957 119.914 -0.259 0.000 2.577 47 V HA 0.493 4.613 4.120 0.000 0.000 0.303 47 V C -0.405 175.592 176.094 -0.162 0.000 1.042 47 V CA -0.799 61.264 62.300 -0.395 0.000 0.872 47 V CB 1.922 33.277 31.823 -0.780 0.000 0.998 47 V HN 0.393 nan 8.190 nan 0.000 0.423 48 K N 2.751 123.129 120.400 -0.036 0.000 2.509 48 K HA 0.746 5.066 4.320 0.000 0.000 0.266 48 K C -1.149 175.484 176.600 0.054 0.000 0.987 48 K CA -0.854 55.455 56.287 0.036 0.000 0.868 48 K CB 2.440 35.003 32.500 0.106 0.000 1.421 48 K HN 0.330 nan 8.250 nan 0.000 0.444 49 V N 1.305 121.249 119.914 0.051 0.000 2.694 49 V HA 0.257 4.377 4.120 0.000 0.000 0.306 49 V C 1.124 177.229 176.094 0.019 0.000 1.054 49 V CA 2.587 64.901 62.300 0.022 0.000 1.161 49 V CB -0.046 31.776 31.823 -0.001 0.000 0.916 49 V HN 1.143 nan 8.190 nan 0.000 0.490 50 G N 4.519 113.336 108.800 0.028 0.000 2.308 50 G HA2 -0.196 3.764 3.960 0.000 0.000 0.221 50 G HA3 -0.196 3.764 3.960 0.000 0.000 0.221 50 G C 0.065 175.008 174.900 0.072 0.000 1.032 50 G CA 0.163 45.280 45.100 0.029 0.000 0.623 50 G HN 0.753 nan 8.290 nan 0.000 0.506 51 D N 0.953 121.425 120.400 0.120 0.000 2.361 51 D HA 0.460 5.100 4.640 0.000 0.000 0.239 51 D C 0.850 177.277 176.300 0.211 0.000 1.200 51 D CA 0.677 54.801 54.000 0.208 0.000 0.915 51 D CB 1.044 42.057 40.800 0.355 0.000 1.170 51 D HN 0.265 nan 8.370 nan 0.000 0.444 52 S N -0.515 115.327 115.700 0.236 0.000 2.562 52 S HA 0.251 4.721 4.470 0.000 0.000 0.281 52 S C 0.967 175.736 174.600 0.283 0.000 1.333 52 S CA -0.155 58.162 58.200 0.195 0.000 1.052 52 S CB 0.830 64.084 63.200 0.089 0.000 0.884 52 S HN 0.422 nan 8.310 nan 0.000 0.506 53 A N 4.233 127.149 122.820 0.161 0.000 2.119 53 A HA 0.231 4.551 4.320 0.000 0.000 0.216 53 A C 0.129 177.651 177.584 -0.104 0.000 1.152 53 A CA 0.622 52.667 52.037 0.013 0.000 0.708 53 A CB -0.234 18.659 19.000 -0.178 0.000 0.805 53 A HN 0.810 nan 8.150 nan 0.000 0.460 54 Y N -2.300 118.064 120.300 0.108 0.000 2.534 54 Y HA 0.503 5.053 4.550 0.000 0.000 0.329 54 Y C 1.469 177.307 175.900 -0.103 0.000 1.154 54 Y CA 0.008 58.129 58.100 0.035 0.000 1.192 54 Y CB 1.496 39.950 38.460 -0.010 0.000 1.275 54 Y HN 0.245 nan 8.280 nan 0.000 0.491 55 G N -0.492 108.355 108.800 0.078 0.000 2.176 55 G HA2 -0.275 3.685 3.960 0.000 0.000 0.253 55 G HA3 -0.275 3.685 3.960 0.000 0.000 0.253 55 G C -0.580 174.183 174.900 -0.229 0.000 0.979 55 G CA -0.442 44.583 45.100 -0.126 0.000 0.641 55 G HN 0.548 nan 8.290 nan 0.000 0.530 56 W N 0.318 121.647 121.300 0.048 0.000 2.376 56 W HA 0.673 5.333 4.660 0.000 0.000 0.322 56 W C 0.634 177.173 176.519 0.034 0.000 1.160 56 W CA -0.401 56.964 57.345 0.034 0.000 1.218 56 W CB 1.360 30.832 29.460 0.021 0.000 1.205 56 W HN 0.441 nan 8.180 nan 0.000 0.559 57 A N 3.101 126.092 122.820 0.285 0.000 3.037 57 A HA 0.624 4.944 4.320 0.000 0.000 0.272 57 A C 0.267 177.952 177.584 0.169 0.000 1.723 57 A CA 0.361 52.505 52.037 0.178 0.000 1.413 57 A CB -0.937 18.145 19.000 0.137 0.000 1.112 57 A HN 0.760 nan 8.150 nan 0.000 0.606 58 G N -0.226 108.672 108.800 0.162 0.000 2.550 58 G HA2 0.490 4.450 3.960 0.000 0.000 0.293 58 G HA3 0.490 4.450 3.960 0.000 0.000 0.293 58 G C -2.140 172.815 174.900 0.092 0.000 1.402 58 G CA -0.471 44.695 45.100 0.110 0.000 0.784 58 G HN 0.356 nan 8.290 nan 0.000 0.482 59 D N -1.895 118.546 120.400 0.069 0.000 2.896 59 D HA 0.522 5.162 4.640 0.000 0.000 0.241 59 D C 0.009 176.368 176.300 0.098 0.000 1.188 59 D CA -0.366 53.677 54.000 0.071 0.000 0.879 59 D CB 0.797 41.658 40.800 0.102 0.000 1.553 59 D HN 0.667 nan 8.370 nan 0.000 0.515 60 H N 0.702 119.726 119.070 -0.076 0.000 2.741 60 H HA -0.150 4.406 4.556 0.000 0.000 0.305 60 H C -0.329 174.884 175.328 -0.191 0.000 1.169 60 H CA 0.583 56.485 56.048 -0.243 0.000 1.144 60 H CB -1.296 28.301 29.762 -0.275 0.000 1.397 60 H HN 0.085 nan 8.280 nan 0.000 0.409 61 V N 0.689 120.589 119.914 -0.023 0.000 2.637 61 V HA 0.016 4.136 4.120 0.000 0.000 0.296 61 V C 1.001 177.061 176.094 -0.056 0.000 1.046 61 V CA 0.341 62.603 62.300 -0.063 0.000 1.066 61 V CB 1.213 32.943 31.823 -0.154 0.000 0.968 61 V HN 0.357 nan 8.190 nan 0.000 0.483 62 E N 6.694 126.869 120.200 -0.043 0.000 2.113 62 E HA 0.326 4.676 4.350 0.000 0.000 0.273 62 E C -2.449 174.113 176.600 -0.063 0.000 0.924 62 E CA -1.837 54.562 56.400 -0.002 0.000 0.764 62 E CB 1.534 31.279 29.700 0.074 0.000 1.104 62 E HN 0.513 nan 8.360 nan 0.000 0.406 63 P HA 0.011 nan 4.420 nan 0.000 0.271 63 P C 0.737 177.993 177.300 -0.074 0.000 1.218 63 P CA 0.437 63.483 63.100 -0.090 0.000 0.780 63 P CB 0.953 32.626 31.700 -0.045 0.000 0.901 64 G N 1.823 110.565 108.800 -0.097 0.000 2.574 64 G HA2 -0.236 3.724 3.960 0.000 0.000 0.286 64 G HA3 -0.236 3.724 3.960 0.000 0.000 0.286 64 G C -0.697 174.135 174.900 -0.113 0.000 1.212 64 G CA 0.069 45.107 45.100 -0.102 0.000 0.979 64 G HN 0.566 nan 8.290 nan 0.000 0.557 65 V N 1.140 121.017 119.914 -0.061 0.000 2.370 65 V HA 0.570 4.690 4.120 0.000 0.000 0.279 65 V C 0.466 176.532 176.094 -0.046 0.000 1.029 65 V CA 0.086 62.363 62.300 -0.038 0.000 0.870 65 V CB 1.377 33.267 31.823 0.113 0.000 0.984 65 V HN 0.798 nan 8.190 nan 0.000 0.451 66 S N 4.123 119.765 115.700 -0.097 0.000 2.475 66 S HA 0.529 4.999 4.470 0.000 0.000 0.281 66 S C -0.213 174.257 174.600 -0.217 0.000 1.198 66 S CA -0.420 57.690 58.200 -0.150 0.000 1.063 66 S CB 1.338 64.412 63.200 -0.210 0.000 0.972 66 S HN 0.475 nan 8.310 nan 0.000 0.486 67 V N 5.877 125.692 119.914 -0.166 0.000 2.417 67 V HA 0.496 4.616 4.120 0.000 0.000 0.291 67 V C 0.101 176.118 176.094 -0.128 0.000 1.024 67 V CA -0.650 61.580 62.300 -0.116 0.000 0.861 67 V CB 1.157 32.973 31.823 -0.012 0.000 0.985 67 V HN 0.941 nan 8.190 nan 0.000 0.436 68 M N 3.744 123.269 119.600 -0.124 0.000 2.762 68 M HA 0.967 5.447 4.480 0.000 0.000 0.306 68 M C -0.044 176.266 176.300 0.016 0.000 1.223 68 M CA -0.631 54.664 55.300 -0.008 0.000 0.896 68 M CB 1.897 34.499 32.600 0.003 0.000 1.684 68 M HN 0.516 nan 8.290 nan 0.000 0.491 69 A N 1.106 123.952 122.820 0.043 0.000 2.386 69 A HA 0.343 4.663 4.320 0.000 0.000 0.248 69 A C 0.765 178.360 177.584 0.018 0.000 1.082 69 A CA -0.499 51.555 52.037 0.029 0.000 0.789 69 A CB 0.223 19.242 19.000 0.033 0.000 1.025 69 A HN 1.015 nan 8.150 nan 0.000 0.490 70 R N 0.040 120.548 120.500 0.013 0.000 2.237 70 R HA -0.046 4.294 4.340 0.000 0.000 0.219 70 R C 0.375 176.680 176.300 0.008 0.000 1.080 70 R CA 1.557 57.661 56.100 0.007 0.000 0.995 70 R CB -0.255 30.049 30.300 0.006 0.000 0.875 70 R HN 0.828 nan 8.270 nan 0.000 0.462 71 R N -2.070 118.437 120.500 0.011 0.000 2.765 71 R HA 0.160 4.500 4.340 0.000 0.000 0.277 71 R C -0.406 175.900 176.300 0.011 0.000 1.028 71 R CA -0.863 55.243 56.100 0.009 0.000 0.860 71 R CB 0.588 30.892 30.300 0.007 0.000 1.270 71 R HN -0.293 nan 8.270 nan 0.000 0.484 72 K N 0.611 121.015 120.400 0.008 0.000 2.063 72 K HA -0.177 4.143 4.320 0.000 0.000 0.208 72 K C 1.181 177.786 176.600 0.008 0.000 1.048 72 K CA 2.271 58.562 56.287 0.007 0.000 0.928 72 K CB 0.085 32.587 32.500 0.003 0.000 0.713 72 K HN 0.677 nan 8.250 nan 0.000 0.442 73 E N 0.336 120.541 120.200 0.008 0.000 2.268 73 E HA -0.189 4.162 4.350 0.000 0.000 0.195 73 E C 0.849 177.456 176.600 0.012 0.000 0.995 73 E CA 1.097 57.502 56.400 0.009 0.000 0.836 73 E CB -0.143 29.561 29.700 0.007 0.000 0.763 73 E HN 0.508 nan 8.360 nan 0.000 0.491 74 E N 0.741 120.950 120.200 0.014 0.000 2.489 74 E HA 0.012 4.362 4.350 0.000 0.000 0.193 74 E C 1.375 177.988 176.600 0.023 0.000 1.057 74 E CA -0.077 56.334 56.400 0.018 0.000 0.866 74 E CB 0.178 29.889 29.700 0.018 0.000 0.916 74 E HN 0.384 nan 8.360 nan 0.000 0.500 75 E N 0.674 120.887 120.200 0.021 0.000 2.072 75 E HA -0.126 4.224 4.350 0.000 0.000 0.190 75 E C 1.918 178.534 176.600 0.025 0.000 0.982 75 E CA 0.721 57.136 56.400 0.025 0.000 0.803 75 E CB 0.086 29.797 29.700 0.018 0.000 0.755 75 E HN 0.268 nan 8.360 nan 0.000 0.453 76 I N 1.629 122.211 120.570 0.020 0.000 2.226 76 I HA -0.180 3.990 4.170 0.000 0.000 0.245 76 I C -0.667 175.465 176.117 0.026 0.000 1.100 76 I CA 0.916 62.228 61.300 0.021 0.000 1.374 76 I CB -1.111 36.899 38.000 0.016 0.000 1.057 76 I HN 0.131 nan 8.210 nan 0.000 0.413 77 P HA -0.165 nan 4.420 nan 0.000 0.217 77 P C 1.940 179.263 177.300 0.038 0.000 1.151 77 P CA 1.127 64.246 63.100 0.031 0.000 0.828 77 P CB -0.062 31.655 31.700 0.029 0.000 0.788 78 L N -0.603 120.643 121.223 0.039 0.000 1.997 78 L HA -0.169 4.171 4.340 0.000 0.000 0.216 78 L C 2.343 179.245 176.870 0.054 0.000 1.074 78 L CA 2.333 57.202 54.840 0.048 0.000 0.763 78 L CB -1.281 40.808 42.059 0.049 0.000 0.890 78 L HN -0.145 nan 8.230 nan 0.000 0.434 79 M N -1.841 117.789 119.600 0.050 0.000 2.388 79 M HA -0.017 4.463 4.480 0.000 0.000 0.265 79 M C 2.031 178.360 176.300 0.049 0.000 1.088 79 M CA 1.363 56.696 55.300 0.055 0.000 1.134 79 M CB -1.216 31.413 32.600 0.048 0.000 1.384 79 M HN 0.292 nan 8.290 nan 0.000 0.447 80 T N 0.856 115.434 114.554 0.040 0.000 2.894 80 T HA 0.118 4.468 4.350 0.000 0.000 0.258 80 T C 2.028 176.748 174.700 0.034 0.000 1.043 80 T CA 0.780 62.899 62.100 0.032 0.000 1.141 80 T CB -0.005 68.879 68.868 0.027 0.000 0.873 80 T HN 0.259 nan 8.240 nan 0.000 0.449 81 L N 0.865 122.113 121.223 0.042 0.000 2.209 81 L HA 0.140 4.480 4.340 0.000 0.000 0.207 81 L C 0.969 177.875 176.870 0.060 0.000 1.094 81 L CA 0.217 55.087 54.840 0.049 0.000 0.790 81 L CB -0.336 41.756 42.059 0.056 0.000 0.932 81 L HN 0.065 nan 8.230 nan 0.000 0.447 82 S N -0.176 115.563 115.700 0.064 0.000 2.525 82 S HA 0.113 4.583 4.470 0.000 0.000 0.285 82 S C -0.120 174.521 174.600 0.068 0.000 1.283 82 S CA -0.391 57.854 58.200 0.075 0.000 1.072 82 S CB 0.366 63.611 63.200 0.075 0.000 0.867 82 S HN 0.203 nan 8.310 nan 0.000 0.492 83 C N 3.696 123.042 119.300 0.075 0.000 2.493 83 C HA 0.497 4.957 4.460 0.000 0.000 0.326 83 C C 0.651 175.690 174.990 0.081 0.000 1.200 83 C CA -1.046 58.005 59.018 0.055 0.000 1.739 83 C CB 0.380 28.129 27.740 0.014 0.000 2.300 83 C HN 0.783 nan 8.230 nan 0.000 0.500 84 I N 2.802 123.417 120.570 0.075 0.000 2.662 84 I HA 0.308 4.478 4.170 0.000 0.000 0.285 84 I C 1.386 177.568 176.117 0.108 0.000 1.161 84 I CA 1.912 63.275 61.300 0.104 0.000 1.415 84 I CB 0.053 38.109 38.000 0.093 0.000 1.385 84 I HN 1.106 nan 8.210 nan 0.000 0.552 85 G N 4.296 113.192 108.800 0.160 0.000 2.213 85 G HA2 -0.255 3.705 3.960 0.000 0.000 0.226 85 G HA3 -0.255 3.705 3.960 0.000 0.000 0.226 85 G C 0.219 175.213 174.900 0.157 0.000 0.992 85 G CA -0.338 44.831 45.100 0.114 0.000 0.632 85 G HN 0.660 nan 8.290 nan 0.000 0.511 86 N N 1.190 119.998 118.700 0.179 0.000 2.441 86 N HA 0.354 5.094 4.740 0.000 0.000 0.251 86 N C 0.253 175.879 175.510 0.194 0.000 1.242 86 N CA 0.243 53.413 53.050 0.199 0.000 0.898 86 N CB 0.543 39.139 38.487 0.181 0.000 1.100 86 N HN 0.558 nan 8.380 nan 0.000 0.443 87 E N 1.307 121.610 120.200 0.171 0.000 2.373 87 E HA 0.166 4.516 4.350 0.000 0.000 0.267 87 E C -1.244 175.425 176.600 0.115 0.000 1.032 87 E CA -0.399 56.089 56.400 0.146 0.000 0.889 87 E CB 0.659 30.424 29.700 0.109 0.000 0.984 87 E HN 0.139 nan 8.360 nan 0.000 0.425 88 V N 5.470 125.444 119.914 0.099 0.000 2.638 88 V HA 0.393 4.513 4.120 0.000 0.000 0.306 88 V C -0.665 175.529 176.094 0.167 0.000 1.052 88 V CA -0.774 61.583 62.300 0.096 0.000 0.885 88 V CB 1.519 33.345 31.823 0.006 0.000 0.999 88 V HN 0.559 nan 8.190 nan 0.000 0.424 89 I N 4.144 124.810 120.570 0.160 0.000 2.465 89 I HA 0.476 4.646 4.170 0.000 0.000 0.291 89 I C -0.067 176.129 176.117 0.131 0.000 1.014 89 I CA -0.578 60.815 61.300 0.155 0.000 1.093 89 I CB 2.045 40.099 38.000 0.090 0.000 1.267 89 I HN 0.297 nan 8.210 nan 0.000 0.431 90 V N 6.461 126.429 119.914 0.090 0.000 2.530 90 V HA 0.214 4.334 4.120 0.000 0.000 0.282 90 V C 0.823 176.911 176.094 -0.011 0.000 1.048 90 V CA -0.064 62.227 62.300 -0.015 0.000 0.997 90 V CB 1.216 32.939 31.823 -0.167 0.000 0.987 90 V HN 0.689 nan 8.190 nan 0.000 0.477 91 M N 3.327 122.920 119.600 -0.013 0.000 2.300 91 M HA 0.239 4.719 4.480 0.000 0.000 0.313 91 M C 0.314 176.603 176.300 -0.017 0.000 0.988 91 M CA 0.229 55.524 55.300 -0.007 0.000 1.012 91 M CB 0.456 33.059 32.600 0.005 0.000 1.586 91 M HN 0.835 nan 8.290 nan 0.000 0.562 92 S N -1.442 114.239 115.700 -0.031 0.000 2.656 92 S HA 0.865 5.335 4.470 0.000 0.000 0.273 92 S C 0.146 174.718 174.600 -0.047 0.000 1.168 92 S CA 0.019 58.199 58.200 -0.033 0.000 0.817 92 S CB 1.837 65.021 63.200 -0.026 0.000 1.146 92 S HN 0.590 nan 8.310 nan 0.000 0.475 93 G N 1.171 109.946 108.800 -0.041 0.000 2.693 93 G HA2 -0.166 3.794 3.960 0.000 0.000 0.226 93 G HA3 -0.166 3.794 3.960 0.000 0.000 0.226 93 G C -0.127 174.742 174.900 -0.051 0.000 1.354 93 G CA 0.386 45.458 45.100 -0.046 0.000 0.873 93 G HN 0.796 nan 8.290 nan 0.000 0.562 94 D N 0.363 120.730 120.400 -0.055 0.000 2.269 94 D HA 0.168 4.808 4.640 0.000 0.000 0.208 94 D C 2.202 178.464 176.300 -0.065 0.000 0.963 94 D CA 1.509 55.478 54.000 -0.051 0.000 0.864 94 D CB -0.161 40.612 40.800 -0.045 0.000 0.936 94 D HN 0.912 nan 8.370 nan 0.000 0.505 95 A N 0.458 123.220 122.820 -0.096 0.000 2.545 95 A HA 0.040 4.360 4.320 0.000 0.000 0.277 95 A C 0.852 178.372 177.584 -0.107 0.000 1.301 95 A CA -0.384 51.581 52.037 -0.119 0.000 0.935 95 A CB -0.148 18.734 19.000 -0.197 0.000 1.093 95 A HN -0.093 nan 8.150 nan 0.000 0.519 96 K N 0.349 120.705 120.400 -0.074 0.000 2.530 96 K HA 0.144 4.464 4.320 0.000 0.000 0.280 96 K C 1.289 177.870 176.600 -0.032 0.000 1.004 96 K CA 1.364 57.621 56.287 -0.050 0.000 1.071 96 K CB -0.090 32.390 32.500 -0.034 0.000 0.876 96 K HN 0.909 nan 8.250 nan 0.000 0.487 97 G N 2.308 111.099 108.800 -0.015 0.000 2.253 97 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 97 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 97 G C 0.079 174.996 174.900 0.027 0.000 0.998 97 G CA 0.338 45.443 45.100 0.009 0.000 0.621 97 G HN 0.652 nan 8.290 nan 0.000 0.524 98 S N 0.934 116.636 115.700 0.004 0.000 2.568 98 S HA 0.532 5.002 4.470 0.000 0.000 0.282 98 S C 0.667 175.365 174.600 0.163 0.000 1.338 98 S CA 0.137 58.362 58.200 0.041 0.000 1.045 98 S CB 0.780 63.942 63.200 -0.064 0.000 0.873 98 S HN 0.573 nan 8.310 nan 0.000 0.516 99 R N 0.520 121.166 120.500 0.244 0.000 2.740 99 R HA 0.712 5.052 4.340 0.000 0.000 0.282 99 R C 0.366 176.850 176.300 0.306 0.000 0.969 99 R CA -0.660 55.610 56.100 0.283 0.000 0.918 99 R CB 2.013 32.417 30.300 0.174 0.000 1.175 99 R HN 0.728 nan 8.270 nan 0.000 0.464 100 G N 1.162 110.001 108.800 0.065 0.000 2.947 100 G HA2 0.690 4.650 3.960 0.000 0.000 0.293 100 G HA3 0.690 4.650 3.960 0.000 0.000 0.293 100 G C -1.592 173.248 174.900 -0.101 0.000 1.243 100 G CA -0.602 44.288 45.100 -0.350 0.000 0.802 100 G HN 0.463 nan 8.290 nan 0.000 0.560 101 F N -1.622 118.179 119.950 -0.248 0.000 2.654 101 F HA 0.699 5.226 4.527 0.000 0.000 0.308 101 F C -0.714 175.031 175.800 -0.093 0.000 1.108 101 F CA -1.532 56.405 58.000 -0.104 0.000 0.957 101 F CB 1.216 40.208 39.000 -0.014 0.000 1.309 101 F HN 0.382 nan 8.300 nan 0.000 0.446 102 V N 2.131 122.167 119.914 0.203 0.000 2.529 102 V HA 0.158 4.278 4.120 0.000 0.000 0.292 102 V C 1.099 177.324 176.094 0.217 0.000 1.028 102 V CA 0.875 63.249 62.300 0.122 0.000 1.074 102 V CB 0.763 32.661 31.823 0.125 0.000 0.958 102 V HN 1.096 nan 8.190 nan 0.000 0.481 103 T N 1.033 115.651 114.554 0.107 0.000 3.037 103 T HA 0.480 4.830 4.350 0.000 0.000 0.251 103 T C 0.700 175.464 174.700 0.106 0.000 1.079 103 T CA 0.471 62.653 62.100 0.136 0.000 1.067 103 T CB 0.528 69.435 68.868 0.064 0.000 0.948 103 T HN 1.137 nan 8.240 nan 0.000 0.496 104 G N 0.712 109.567 108.800 0.093 0.000 2.320 104 G HA2 0.508 4.468 3.960 0.000 0.000 0.296 104 G HA3 0.508 4.468 3.960 0.000 0.000 0.296 104 G C -2.313 172.655 174.900 0.113 0.000 1.306 104 G CA -0.785 44.372 45.100 0.095 0.000 0.836 104 G HN 0.565 nan 8.290 nan 0.000 0.517 105 K N -0.837 119.647 120.400 0.140 0.000 2.575 105 K HA 0.632 4.952 4.320 0.000 0.000 0.279 105 K C -1.947 174.809 176.600 0.259 0.000 0.969 105 K CA -1.053 55.342 56.287 0.179 0.000 0.868 105 K CB 2.368 34.951 32.500 0.138 0.000 1.457 105 K HN 0.753 nan 8.250 nan 0.000 0.426 106 H N 0.401 119.554 119.070 0.139 0.000 2.823 106 H HA 0.344 4.900 4.556 0.000 0.000 0.332 106 H C -0.610 174.761 175.328 0.071 0.000 0.980 106 H CA -0.786 55.350 56.048 0.146 0.000 1.286 106 H CB 1.696 31.546 29.762 0.147 0.000 1.541 106 H HN 0.908 nan 8.280 nan 0.000 0.521 107 G N 1.915 110.794 108.800 0.131 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 0.650 175.430 174.900 -0.199 0.000 1.197 107 G CA 0.411 45.500 45.100 -0.019 0.000 0.870 107 G HN 1.034 nan 8.290 nan 0.000 0.548 108 G N -0.760 107.946 108.800 -0.158 0.000 4.045 108 G HA2 -0.209 3.751 3.960 0.000 0.000 0.261 108 G HA3 -0.209 3.751 3.960 0.000 0.000 0.261 108 G C 1.584 176.336 174.900 -0.246 0.000 1.772 108 G CA 1.376 46.359 45.100 -0.195 0.000 1.264 108 G HN 1.920 nan 8.290 nan 0.000 0.609 109 V N -1.109 118.560 119.914 -0.409 0.000 2.594 109 V HA 0.114 4.234 4.120 0.000 0.000 0.253 109 V C 1.073 176.957 176.094 -0.350 0.000 1.069 109 V CA 2.074 64.111 62.300 -0.438 0.000 1.082 109 V CB -1.048 30.318 31.823 -0.762 0.000 0.680 109 V HN 1.482 nan 8.190 nan 0.000 0.469 110 N N 0.804 119.323 118.700 -0.301 0.000 2.688 110 N HA -0.169 4.571 4.740 0.000 0.000 0.261 110 N C -0.384 175.195 175.510 0.115 0.000 1.116 110 N CA 1.026 54.035 53.050 -0.069 0.000 0.689 110 N CB -2.090 36.385 38.487 -0.021 0.000 0.882 110 N HN 0.919 nan 8.380 nan 0.000 0.554 111 H N -1.140 117.928 119.070 -0.003 0.000 2.495 111 H HA 0.559 5.115 4.556 0.000 0.000 0.348 111 H C -0.101 175.269 175.328 0.069 0.000 1.113 111 H CA -1.072 54.996 56.048 0.032 0.000 1.195 111 H CB 1.704 31.492 29.762 0.044 0.000 1.521 111 H HN -0.070 nan 8.280 nan 0.000 0.509 112 V N 5.153 125.165 119.914 0.165 0.000 2.427 112 V HA 0.207 4.327 4.120 0.000 0.000 0.286 112 V C -0.024 176.119 176.094 0.082 0.000 1.034 112 V CA -0.616 61.753 62.300 0.116 0.000 0.893 112 V CB 1.350 33.222 31.823 0.082 0.000 0.982 112 V HN 0.484 nan 8.190 nan 0.000 0.452 113 L N 5.348 126.618 121.223 0.079 0.000 2.317 113 L HA 0.750 5.090 4.340 0.000 0.000 0.281 113 L C -0.730 176.128 176.870 -0.021 0.000 1.024 113 L CA -0.716 54.147 54.840 0.038 0.000 0.810 113 L CB 1.787 43.886 42.059 0.065 0.000 1.240 113 L HN 0.328 nan 8.230 nan 0.000 0.427 114 V N 0.871 120.730 119.914 -0.092 0.000 2.709 114 V HA 0.282 4.402 4.120 0.000 0.000 0.308 114 V C -0.964 174.898 176.094 -0.386 0.000 1.062 114 V CA -0.716 61.427 62.300 -0.261 0.000 0.901 114 V CB 2.027 33.675 31.823 -0.291 0.000 1.003 114 V HN 0.701 nan 8.190 nan 0.000 0.425 115 H N 3.722 122.334 119.070 -0.763 0.000 2.519 115 H HA 0.673 5.229 4.556 0.000 0.000 0.316 115 H C -1.287 173.459 175.328 -0.970 0.000 1.065 115 H CA -0.278 55.299 56.048 -0.784 0.000 1.264 115 H CB 0.663 29.825 29.762 -1.001 0.000 1.413 115 H HN 0.430 nan 8.280 nan 0.000 0.465 116 F N 1.840 121.348 119.950 -0.736 0.000 2.483 116 F HA 0.295 4.822 4.527 0.000 0.000 0.329 116 F C 0.719 176.103 175.800 -0.694 0.000 1.064 116 F CA -1.005 56.675 58.000 -0.533 0.000 0.986 116 F CB 1.093 39.922 39.000 -0.285 0.000 1.218 116 F HN 0.554 nan 8.300 nan 0.000 0.484 117 E N 0.408 120.553 120.200 -0.092 0.000 2.418 117 E HA -0.032 4.318 4.350 0.000 0.000 0.261 117 E C 0.875 177.461 176.600 -0.023 0.000 1.070 117 E CA 0.002 56.391 56.400 -0.020 0.000 0.931 117 E CB 0.578 30.326 29.700 0.079 0.000 0.954 117 E HN 0.696 nan 8.360 nan 0.000 0.439 118 E N 1.649 121.854 120.200 0.010 0.000 2.097 118 E HA -0.302 4.048 4.350 0.000 0.000 0.196 118 E C 1.230 177.846 176.600 0.026 0.000 1.000 118 E CA 1.713 58.127 56.400 0.025 0.000 0.804 118 E CB 0.171 29.902 29.700 0.052 0.000 0.740 118 E HN 0.444 nan 8.360 nan 0.000 0.454 119 E N -0.139 120.077 120.200 0.026 0.000 2.118 119 E HA -0.181 4.169 4.350 0.000 0.000 0.195 119 E C 2.045 178.644 176.600 -0.002 0.000 0.992 119 E CA 1.164 57.574 56.400 0.016 0.000 0.804 119 E CB -0.219 29.491 29.700 0.018 0.000 0.741 119 E HN 0.140 nan 8.360 nan 0.000 0.458 120 V N 0.831 120.735 119.914 -0.016 0.000 2.427 120 V HA -0.201 3.919 4.120 0.000 0.000 0.248 120 V C 2.140 178.179 176.094 -0.091 0.000 1.051 120 V CA 1.313 63.569 62.300 -0.072 0.000 1.048 120 V CB -0.444 31.316 31.823 -0.106 0.000 0.666 120 V HN 0.270 nan 8.190 nan 0.000 0.456 121 L N 0.534 121.733 121.223 -0.040 0.000 2.083 121 L HA -0.096 4.244 4.340 0.000 0.000 0.209 121 L C 2.554 179.474 176.870 0.083 0.000 1.083 121 L CA 1.681 56.513 54.840 -0.013 0.000 0.752 121 L CB -1.090 40.991 42.059 0.037 0.000 0.899 121 L HN 0.486 nan 8.230 nan 0.000 0.433 122 G N -0.209 108.640 108.800 0.082 0.000 2.559 122 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 122 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 122 G C 1.580 176.496 174.900 0.026 0.000 1.126 122 G CA 0.246 45.389 45.100 0.073 0.000 0.778 122 G HN 0.346 nan 8.290 nan 0.000 0.543 123 K N -0.432 119.960 120.400 -0.014 0.000 2.367 123 K HA 0.267 4.587 4.320 0.000 0.000 0.194 123 K C 0.499 177.062 176.600 -0.061 0.000 1.027 123 K CA -0.254 56.008 56.287 -0.041 0.000 1.075 123 K CB 0.431 32.895 32.500 -0.059 0.000 0.845 123 K HN 0.250 nan 8.250 nan 0.000 0.529 124 L N 1.409 122.587 121.223 -0.074 0.000 2.436 124 L HA 0.240 4.580 4.340 0.000 0.000 0.265 124 L C -0.130 176.710 176.870 -0.050 0.000 1.168 124 L CA -0.428 54.348 54.840 -0.108 0.000 0.815 124 L CB 0.467 42.423 42.059 -0.172 0.000 1.109 124 L HN 0.012 nan 8.230 nan 0.000 0.462 125 M N 1.781 121.344 119.600 -0.062 0.000 2.446 125 M HA 0.390 4.870 4.480 0.000 0.000 0.294 125 M C -0.977 175.294 176.300 -0.048 0.000 1.158 125 M CA -0.522 54.756 55.300 -0.036 0.000 0.899 125 M CB 1.856 34.438 32.600 -0.029 0.000 1.687 125 M HN 0.124 nan 8.290 nan 0.000 0.455 126 V N 5.212 125.103 119.914 -0.038 0.000 2.720 126 V HA 0.347 4.467 4.120 0.000 0.000 0.307 126 V C 1.350 177.419 176.094 -0.040 0.000 1.071 126 V CA 2.006 64.279 62.300 -0.046 0.000 1.199 126 V CB 0.116 31.918 31.823 -0.035 0.000 0.900 126 V HN 1.206 nan 8.190 nan 0.000 0.494 127 G N 3.647 112.420 108.800 -0.045 0.000 2.217 127 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 127 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 127 G C -0.041 174.837 174.900 -0.037 0.000 0.990 127 G CA 0.037 45.116 45.100 -0.036 0.000 0.627 127 G HN 0.698 nan 8.290 nan 0.000 0.522 128 D N 1.614 121.986 120.400 -0.047 0.000 2.472 128 D HA 0.346 4.986 4.640 0.000 0.000 0.237 128 D C 0.899 177.176 176.300 -0.039 0.000 1.141 128 D CA 0.479 54.449 54.000 -0.050 0.000 0.875 128 D CB 0.574 41.329 40.800 -0.077 0.000 1.192 128 D HN 0.410 nan 8.370 nan 0.000 0.450 129 K N 1.921 122.304 120.400 -0.029 0.000 2.350 129 K HA 0.288 4.608 4.320 0.000 0.000 0.279 129 K C -0.122 176.475 176.600 -0.004 0.000 1.027 129 K CA -0.274 56.005 56.287 -0.014 0.000 0.969 129 K CB 1.003 33.497 32.500 -0.009 0.000 0.954 129 K HN 0.288 nan 8.250 nan 0.000 0.474 130 I N 3.748 124.327 120.570 0.014 0.000 2.545 130 I HA 0.266 4.436 4.170 0.000 0.000 0.292 130 I C -0.841 175.304 176.117 0.048 0.000 1.040 130 I CA -0.976 60.351 61.300 0.045 0.000 1.068 130 I CB 1.497 39.536 38.000 0.065 0.000 1.251 130 I HN 0.446 nan 8.210 nan 0.000 0.424 131 L N 7.527 128.788 121.223 0.062 0.000 2.305 131 L HA 0.596 4.936 4.340 0.000 0.000 0.284 131 L C -0.868 176.044 176.870 0.070 0.000 1.013 131 L CA -0.033 54.841 54.840 0.056 0.000 0.819 131 L CB 1.077 43.164 42.059 0.047 0.000 1.227 131 L HN 0.389 nan 8.230 nan 0.000 0.417 132 I N 5.049 125.658 120.570 0.065 0.000 2.339 132 I HA 0.307 4.477 4.170 0.000 0.000 0.290 132 I C 0.079 176.239 176.117 0.073 0.000 0.994 132 I CA -0.530 60.814 61.300 0.074 0.000 1.191 132 I CB 1.136 39.180 38.000 0.073 0.000 1.343 132 I HN 0.496 nan 8.210 nan 0.000 0.458 133 K N 6.302 126.749 120.400 0.078 0.000 2.127 133 K HA 0.411 4.731 4.320 0.000 0.000 0.261 133 K C 0.006 176.679 176.600 0.122 0.000 1.129 133 K CA -0.314 56.014 56.287 0.068 0.000 0.993 133 K CB 0.496 33.016 32.500 0.034 0.000 1.410 133 K HN 0.678 nan 8.250 nan 0.000 0.380 134 A N 2.638 125.533 122.820 0.124 0.000 2.450 134 A HA 0.294 4.614 4.320 0.000 0.000 0.255 134 A C -1.116 176.637 177.584 0.282 0.000 1.096 134 A CA -0.027 52.111 52.037 0.167 0.000 0.778 134 A CB 0.022 19.091 19.000 0.116 0.000 1.031 134 A HN 0.762 nan 8.150 nan 0.000 0.494 135 W N 1.453 122.763 121.300 0.018 0.000 4.000 135 W HA 0.493 5.153 4.660 0.000 0.000 0.302 135 W C 0.254 176.774 176.519 0.001 0.000 1.206 135 W CA 0.055 57.405 57.345 0.009 0.000 1.286 135 W CB 0.832 30.300 29.460 0.013 0.000 1.234 135 W HN 1.551 nan 8.180 nan 0.000 0.477 136 G N 2.888 111.524 108.800 -0.273 0.000 3.033 136 G HA2 -0.114 3.846 3.960 0.000 0.000 0.208 136 G HA3 -0.114 3.846 3.960 0.000 0.000 0.208 136 G C -0.118 174.645 174.900 -0.227 0.000 1.006 136 G CA -0.643 44.224 45.100 -0.389 0.000 0.808 136 G HN 0.285 nan 8.290 nan 0.000 0.499 137 Q N 0.634 120.368 119.800 -0.111 0.000 2.304 137 Q HA 0.479 4.819 4.340 0.000 0.000 0.260 137 Q C 1.224 177.180 176.000 -0.073 0.000 0.965 137 Q CA 1.083 56.838 55.803 -0.080 0.000 0.898 137 Q CB 1.153 29.874 28.738 -0.029 0.000 1.196 137 Q HN 1.421 nan 8.270 nan 0.000 0.402 138 G N 1.496 110.246 108.800 -0.083 0.000 2.213 138 G HA2 -0.260 3.700 3.960 0.000 0.000 0.226 138 G HA3 -0.260 3.700 3.960 0.000 0.000 0.226 138 G C -0.125 174.714 174.900 -0.102 0.000 0.992 138 G CA -0.065 44.995 45.100 -0.068 0.000 0.632 138 G HN 0.480 nan 8.290 nan 0.000 0.511 139 L N 1.650 122.773 121.223 -0.166 0.000 2.540 139 L HA 0.539 4.879 4.340 0.000 0.000 0.276 139 L C 0.346 177.110 176.870 -0.176 0.000 1.212 139 L CA 0.657 55.372 54.840 -0.209 0.000 0.893 139 L CB 0.293 42.153 42.059 -0.332 0.000 1.138 139 L HN 0.252 nan 8.230 nan 0.000 0.491 140 K N 5.703 126.024 120.400 -0.132 0.000 2.422 140 K HA 0.472 4.792 4.320 0.000 0.000 0.251 140 K C -1.304 175.259 176.600 -0.061 0.000 0.933 140 K CA -0.797 55.436 56.287 -0.090 0.000 0.798 140 K CB 1.775 34.245 32.500 -0.050 0.000 1.238 140 K HN 0.510 nan 8.250 nan 0.000 0.428 141 L N 4.923 126.131 121.223 -0.025 0.000 2.283 141 L HA 0.194 4.534 4.340 0.000 0.000 0.287 141 L C 1.318 178.219 176.870 0.053 0.000 1.073 141 L CA -0.247 54.629 54.840 0.059 0.000 0.822 141 L CB 0.347 42.495 42.059 0.147 0.000 1.186 141 L HN 0.601 nan 8.230 nan 0.000 0.436 142 L N 2.117 123.358 121.223 0.031 0.000 2.141 142 L HA -0.107 4.233 4.340 0.000 0.000 0.209 142 L C 1.202 178.040 176.870 -0.053 0.000 1.094 142 L CA 0.985 55.821 54.840 -0.007 0.000 0.763 142 L CB -0.093 41.964 42.059 -0.004 0.000 0.908 142 L HN 0.702 nan 8.230 nan 0.000 0.437 143 D N -1.745 118.585 120.400 -0.116 0.000 2.339 143 D HA 0.046 4.686 4.640 0.000 0.000 0.217 143 D C 0.331 176.270 176.300 -0.602 0.000 1.050 143 D CA 0.523 54.327 54.000 -0.326 0.000 0.856 143 D CB 0.289 40.854 40.800 -0.392 0.000 0.922 143 D HN 0.370 nan 8.370 nan 0.000 0.518 144 H N 0.004 119.080 119.070 0.009 0.000 2.439 144 H HA 0.149 4.705 4.556 0.000 0.000 0.228 144 H C -1.764 173.561 175.328 -0.006 0.000 1.423 144 H CA -1.113 54.938 56.048 0.004 0.000 1.386 144 H CB 1.407 31.177 29.762 0.013 0.000 1.641 144 H HN -0.013 nan 8.280 nan 0.000 0.508 145 P HA -0.116 nan 4.420 nan 0.000 0.221 145 P C 0.698 178.014 177.300 0.027 0.000 1.145 145 P CA 1.040 64.156 63.100 0.027 0.000 0.795 145 P CB 0.561 32.265 31.700 0.007 0.000 0.775 146 D N -0.703 119.721 120.400 0.039 0.000 2.339 146 D HA 0.063 4.703 4.640 0.000 0.000 0.217 146 D C 0.232 176.539 176.300 0.011 0.000 1.050 146 D CA 0.252 54.266 54.000 0.022 0.000 0.856 146 D CB 0.617 41.431 40.800 0.023 0.000 0.922 146 D HN 0.070 nan 8.370 nan 0.000 0.518 147 V N 3.011 122.941 119.914 0.027 0.000 2.318 147 V HA 0.107 4.227 4.120 0.000 0.000 0.271 147 V C 0.278 176.355 176.094 -0.029 0.000 1.030 147 V CA -0.659 61.640 62.300 -0.001 0.000 0.844 147 V CB 1.268 33.094 31.823 0.005 0.000 1.015 147 V HN -0.156 nan 8.190 nan 0.000 0.460 148 K N 4.377 124.738 120.400 -0.065 0.000 2.172 148 K HA 0.632 4.952 4.320 0.000 0.000 0.276 148 K C -0.276 176.254 176.600 -0.118 0.000 1.013 148 K CA -0.333 55.892 56.287 -0.103 0.000 0.913 148 K CB 2.142 34.552 32.500 -0.149 0.000 1.055 148 K HN 0.547 nan 8.250 nan 0.000 0.461 149 V N -0.273 119.543 119.914 -0.162 0.000 2.960 149 V HA 0.824 4.944 4.120 0.000 0.000 0.315 149 V C -0.389 175.579 176.094 -0.210 0.000 1.087 149 V CA -1.089 61.079 62.300 -0.221 0.000 0.982 149 V CB 1.745 33.316 31.823 -0.419 0.000 1.039 149 V HN 0.960 nan 8.190 nan 0.000 0.437 150 M N 0.839 120.324 119.600 -0.193 0.000 2.853 150 M HA 0.570 5.050 4.480 0.000 0.000 0.273 150 M C -0.498 175.738 176.300 -0.106 0.000 1.128 150 M CA -0.579 54.635 55.300 -0.143 0.000 0.814 150 M CB 1.741 34.277 32.600 -0.107 0.000 1.667 150 M HN 0.658 nan 8.290 nan 0.000 0.519 151 N N -0.093 118.561 118.700 -0.076 0.000 2.753 151 N HA -0.159 4.581 4.740 0.000 0.000 0.251 151 N C -0.974 174.519 175.510 -0.029 0.000 1.097 151 N CA 1.549 54.580 53.050 -0.032 0.000 0.786 151 N CB -1.182 37.306 38.487 0.002 0.000 1.137 151 N HN 0.787 nan 8.380 nan 0.000 0.566 152 I N 0.191 120.711 120.570 -0.084 0.000 2.569 152 I HA 0.156 4.326 4.170 0.000 0.000 0.290 152 I C -0.441 175.595 176.117 -0.135 0.000 1.088 152 I CA -0.732 60.530 61.300 -0.064 0.000 1.047 152 I CB 1.723 39.715 38.000 -0.014 0.000 1.237 152 I HN -0.109 nan 8.210 nan 0.000 0.421 153 D N 8.510 128.868 120.400 -0.069 0.000 2.458 153 D HA 0.072 4.712 4.640 0.000 0.000 0.243 153 D C -1.915 174.258 176.300 -0.210 0.000 1.146 153 D CA -1.107 52.821 54.000 -0.120 0.000 0.877 153 D CB 1.940 42.772 40.800 0.053 0.000 1.176 153 D HN 0.296 nan 8.370 nan 0.000 0.461 154 P HA -0.087 nan 4.420 nan 0.000 0.218 154 P C 0.593 177.855 177.300 -0.064 0.000 1.149 154 P CA 0.763 63.639 63.100 -0.374 0.000 0.817 154 P CB 0.357 31.635 31.700 -0.704 0.000 0.785 155 D N -0.974 119.435 120.400 0.015 0.000 2.123 155 D HA -0.094 4.546 4.640 0.000 0.000 0.200 155 D C 1.832 178.162 176.300 0.049 0.000 0.976 155 D CA 0.790 54.853 54.000 0.106 0.000 0.831 155 D CB -0.765 40.150 40.800 0.191 0.000 0.974 155 D HN 0.059 nan 8.370 nan 0.000 0.469 156 L N 0.143 121.387 121.223 0.034 0.000 2.131 156 L HA -0.084 4.256 4.340 0.000 0.000 0.210 156 L C 1.998 178.860 176.870 -0.013 0.000 1.092 156 L CA 1.203 56.035 54.840 -0.013 0.000 0.759 156 L CB -0.642 41.416 42.059 -0.000 0.000 0.903 156 L HN -0.094 nan 8.230 nan 0.000 0.435 157 F N 0.778 120.657 119.950 -0.118 0.000 2.171 157 F HA -0.201 4.326 4.527 0.000 0.000 0.300 157 F C 2.284 178.013 175.800 -0.119 0.000 1.090 157 F CA 1.875 59.803 58.000 -0.120 0.000 1.293 157 F CB -0.220 38.711 39.000 -0.116 0.000 1.013 157 F HN 0.236 nan 8.300 nan 0.000 0.486 158 E N -0.158 120.023 120.200 -0.031 0.000 2.265 158 E HA -0.179 4.171 4.350 0.000 0.000 0.196 158 E C 1.473 177.948 176.600 -0.209 0.000 0.996 158 E CA 0.935 57.288 56.400 -0.078 0.000 0.832 158 E CB -0.110 29.675 29.700 0.140 0.000 0.756 158 E HN 0.454 nan 8.360 nan 0.000 0.491 159 K N 0.232 120.463 120.400 -0.282 0.000 2.387 159 K HA 0.138 4.458 4.320 0.000 0.000 0.198 159 K C 1.106 177.250 176.600 -0.760 0.000 1.022 159 K CA -0.004 56.015 56.287 -0.446 0.000 1.128 159 K CB 0.485 32.720 32.500 -0.441 0.000 0.853 159 K HN 0.124 nan 8.250 nan 0.000 0.523 160 L N 0.068 120.933 121.223 -0.597 0.000 2.592 160 L HA 0.122 4.462 4.340 0.000 0.000 0.227 160 L C 0.975 177.641 176.870 -0.340 0.000 1.127 160 L CA 0.203 54.727 54.840 -0.526 0.000 0.884 160 L CB -0.041 41.797 42.059 -0.368 0.000 1.065 160 L HN 0.416 nan 8.230 nan 0.000 0.457 161 G N 1.038 109.642 108.800 -0.327 0.000 2.148 161 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 161 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 161 G C 0.269 175.045 174.900 -0.207 0.000 0.981 161 G CA -0.146 44.826 45.100 -0.214 0.000 0.670 161 G HN 0.306 nan 8.290 nan 0.000 0.528 162 I N 0.391 120.785 120.570 -0.293 0.000 2.634 162 I HA 0.346 4.516 4.170 0.000 0.000 0.284 162 I C 0.715 176.709 176.117 -0.205 0.000 1.124 162 I CA 0.451 61.597 61.300 -0.257 0.000 1.417 162 I CB 0.956 38.713 38.000 -0.404 0.000 1.396 162 I HN 0.210 nan 8.210 nan 0.000 0.571 163 Q N 4.729 124.463 119.800 -0.110 0.000 2.359 163 Q HA 0.361 4.701 4.340 0.000 0.000 0.274 163 Q C -1.167 174.832 176.000 -0.003 0.000 1.074 163 Q CA -0.792 54.964 55.803 -0.078 0.000 0.810 163 Q CB 2.902 31.588 28.738 -0.087 0.000 1.342 163 Q HN 0.513 nan 8.270 nan 0.000 0.427 164 E N 1.989 122.188 120.200 -0.001 0.000 2.216 164 E HA 0.387 4.737 4.350 0.000 0.000 0.279 164 E C -1.286 175.358 176.600 0.073 0.000 0.997 164 E CA -0.372 56.057 56.400 0.049 0.000 0.817 164 E CB 0.923 30.676 29.700 0.089 0.000 1.096 164 E HN 0.356 nan 8.360 nan 0.000 0.393 165 K N 4.064 124.538 120.400 0.123 0.000 2.670 165 K HA 0.128 4.448 4.320 0.000 0.000 0.274 165 K C -1.286 175.388 176.600 0.123 0.000 1.068 165 K CA -0.483 55.860 56.287 0.093 0.000 0.967 165 K CB 0.418 32.933 32.500 0.025 0.000 1.297 165 K HN 0.621 nan 8.250 nan 0.000 0.477 166 N N 3.034 121.786 118.700 0.087 0.000 2.708 166 N HA -0.180 4.561 4.740 0.000 0.000 0.255 166 N C 0.340 175.906 175.510 0.093 0.000 1.046 166 N CA 1.622 54.718 53.050 0.077 0.000 0.715 166 N CB -0.930 37.595 38.487 0.062 0.000 0.895 166 N HN 1.159 nan 8.380 nan 0.000 0.545 167 G N -0.603 108.276 108.800 0.132 0.000 2.203 167 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 167 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 167 G C -0.041 174.955 174.900 0.160 0.000 1.012 167 G CA 1.213 46.422 45.100 0.181 0.000 0.749 167 G HN 0.593 nan 8.290 nan 0.000 0.512 168 K N -0.681 119.776 120.400 0.095 0.000 2.426 168 K HA 0.669 4.989 4.320 0.000 0.000 0.251 168 K C -0.383 176.166 176.600 -0.085 0.000 0.941 168 K CA -0.994 55.273 56.287 -0.034 0.000 0.808 168 K CB 2.190 34.654 32.500 -0.060 0.000 1.265 168 K HN 0.123 nan 8.250 nan 0.000 0.432 169 I N 2.872 123.317 120.570 -0.208 0.000 2.362 169 I HA 0.235 4.405 4.170 0.000 0.000 0.289 169 I C -0.165 175.827 176.117 -0.208 0.000 0.994 169 I CA -0.719 60.470 61.300 -0.185 0.000 1.158 169 I CB 0.939 38.796 38.000 -0.237 0.000 1.315 169 I HN 0.375 nan 8.210 nan 0.000 0.451 170 H N 5.782 124.792 119.070 -0.099 0.000 2.488 170 H HA 0.464 5.020 4.556 0.000 0.000 0.322 170 H C -0.813 174.460 175.328 -0.091 0.000 1.078 170 H CA -0.535 55.466 56.048 -0.079 0.000 1.260 170 H CB 2.371 32.093 29.762 -0.068 0.000 1.425 170 H HN 0.230 nan 8.280 nan 0.000 0.471 171 V N 6.098 126.008 119.914 -0.007 0.000 2.483 171 V HA 0.200 4.320 4.120 0.000 0.000 0.297 171 V C -2.276 173.807 176.094 -0.017 0.000 1.027 171 V CA -1.980 60.299 62.300 -0.035 0.000 0.855 171 V CB 1.854 33.649 31.823 -0.046 0.000 0.995 171 V HN 0.633 nan 8.190 nan 0.000 0.424 172 P HA 0.314 nan 4.420 nan 0.000 0.276 172 P C -0.724 176.574 177.300 -0.003 0.000 1.235 172 P CA 0.055 63.151 63.100 -0.008 0.000 0.772 172 P CB 1.137 32.833 31.700 -0.006 0.000 0.871 173 V N 1.269 121.182 119.914 -0.002 0.000 3.007 173 V HA 0.406 4.526 4.120 0.000 0.000 0.311 173 V C 1.022 177.115 176.094 -0.002 0.000 1.120 173 V CA -0.719 61.580 62.300 -0.002 0.000 0.980 173 V CB 1.708 33.525 31.823 -0.011 0.000 1.033 173 V HN 0.306 nan 8.190 nan 0.000 0.429 174 V N -0.599 119.314 119.914 -0.001 0.000 3.129 174 V HA 0.733 4.853 4.120 0.000 0.000 0.259 174 V C 0.767 176.854 176.094 -0.010 0.000 1.116 174 V CA 1.206 63.503 62.300 -0.004 0.000 1.127 174 V CB -0.492 31.332 31.823 0.001 0.000 0.742 174 V HN 2.154 nan 8.190 nan 0.000 0.474 175 A N -0.380 122.430 122.820 -0.016 0.000 2.608 175 A HA 0.707 5.027 4.320 0.000 0.000 0.292 175 A C -1.088 176.475 177.584 -0.035 0.000 1.066 175 A CA -0.968 51.054 52.037 -0.025 0.000 0.676 175 A CB 1.224 20.209 19.000 -0.026 0.000 1.277 175 A HN 0.277 nan 8.150 nan 0.000 0.413 176 K N 1.381 121.756 120.400 -0.041 0.000 2.394 176 K HA 0.613 4.933 4.320 0.000 0.000 0.260 176 K C -1.276 175.280 176.600 -0.074 0.000 0.967 176 K CA -0.145 56.110 56.287 -0.053 0.000 0.855 176 K CB 1.726 34.200 32.500 -0.042 0.000 1.101 176 K HN 0.562 nan 8.250 nan 0.000 0.433 177 I N 5.043 125.551 120.570 -0.102 0.000 2.321 177 I HA 0.257 4.427 4.170 0.000 0.000 0.291 177 I C -2.201 173.800 176.117 -0.194 0.000 0.998 177 I CA -2.640 58.572 61.300 -0.147 0.000 1.227 177 I CB 1.326 39.228 38.000 -0.163 0.000 1.368 177 I HN 0.259 nan 8.210 nan 0.000 0.466 178 P HA 0.068 nan 4.420 nan 0.000 0.272 178 P C 0.527 177.603 177.300 -0.373 0.000 1.223 178 P CA -0.153 62.768 63.100 -0.298 0.000 0.784 178 P CB 0.918 32.343 31.700 -0.458 0.000 0.923 179 A N 2.956 125.641 122.820 -0.225 0.000 1.927 179 A HA -0.256 4.064 4.320 0.000 0.000 0.220 179 A C 1.857 179.385 177.584 -0.093 0.000 1.185 179 A CA 1.979 53.902 52.037 -0.190 0.000 0.639 179 A CB -1.824 17.357 19.000 0.301 0.000 0.820 179 A HN 0.811 nan 8.150 nan 0.000 0.451 180 H N -2.536 116.546 119.070 0.019 0.000 2.546 180 H HA 0.128 4.684 4.556 0.000 0.000 0.277 180 H C 1.168 176.496 175.328 0.001 0.000 1.004 180 H CA 0.995 57.054 56.048 0.020 0.000 1.231 180 H CB -0.343 29.421 29.762 0.004 0.000 1.382 180 H HN 0.375 nan 8.280 nan 0.000 0.580 181 M N 0.753 120.194 119.600 -0.264 0.000 2.495 181 M HA 0.172 4.652 4.480 0.000 0.000 0.237 181 M C 0.076 176.314 176.300 -0.103 0.000 1.131 181 M CA 0.125 55.349 55.300 -0.127 0.000 1.032 181 M CB -0.004 32.481 32.600 -0.192 0.000 1.513 181 M HN 0.152 nan 8.290 nan 0.000 0.488 182 M N -0.300 119.240 119.600 -0.101 0.000 2.277 182 M HA 0.486 4.966 4.480 0.000 0.000 0.350 182 M C 0.992 177.333 176.300 0.070 0.000 1.180 182 M CA -0.098 55.156 55.300 -0.078 0.000 1.103 182 M CB 0.880 33.439 32.600 -0.069 0.000 1.577 182 M HN 0.180 nan 8.290 nan 0.000 0.459 183 G N 0.572 109.407 108.800 0.058 0.000 3.190 183 G HA2 0.160 4.120 3.960 0.000 0.000 0.191 183 G HA3 0.160 4.120 3.960 0.000 0.000 0.191 183 G C -0.564 174.390 174.900 0.089 0.000 1.523 183 G CA -0.242 44.900 45.100 0.070 0.000 0.842 183 G HN 0.601 nan 8.290 nan 0.000 0.782 184 S N 0.541 116.214 115.700 -0.045 0.000 2.596 184 S HA 0.393 4.863 4.470 0.000 0.000 0.298 184 S C 1.339 176.011 174.600 0.120 0.000 1.255 184 S CA 1.643 59.797 58.200 -0.076 0.000 1.083 184 S CB -0.179 62.756 63.200 -0.441 0.000 0.837 184 S HN 2.153 nan 8.310 nan 0.000 0.499 185 G N 4.368 113.244 108.800 0.127 0.000 2.278 185 G HA2 -0.197 3.763 3.960 0.000 0.000 0.210 185 G HA3 -0.197 3.763 3.960 0.000 0.000 0.210 185 G C 0.241 175.180 174.900 0.066 0.000 1.000 185 G CA -0.194 44.995 45.100 0.149 0.000 0.635 185 G HN 0.760 nan 8.290 nan 0.000 0.495 186 I N 1.879 122.521 120.570 0.120 0.000 2.826 186 I HA 0.273 4.443 4.170 0.000 0.000 0.295 186 I C 1.797 177.898 176.117 -0.027 0.000 1.213 186 I CA 2.163 63.470 61.300 0.011 0.000 1.436 186 I CB 0.372 38.437 38.000 0.108 0.000 1.348 186 I HN 1.166 nan 8.210 nan 0.000 0.570 187 G N 4.060 112.813 108.800 -0.078 0.000 2.213 187 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 187 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 187 G C 0.471 175.346 174.900 -0.041 0.000 0.991 187 G CA -0.089 44.983 45.100 -0.047 0.000 0.629 187 G HN 1.041 nan 8.290 nan 0.000 0.517 188 A N 0.471 123.259 122.820 -0.052 0.000 2.555 188 A HA 0.626 4.946 4.320 0.000 0.000 0.233 188 A C 1.743 179.306 177.584 -0.035 0.000 1.060 188 A CA 1.566 53.582 52.037 -0.034 0.000 0.759 188 A CB 0.370 19.352 19.000 -0.029 0.000 0.995 188 A HN 1.316 nan 8.150 nan 0.000 0.506 189 S N 0.402 116.093 115.700 -0.015 0.000 2.370 189 S HA -0.057 4.413 4.470 0.000 0.000 0.226 189 S C 1.054 175.656 174.600 0.003 0.000 1.033 189 S CA 1.728 59.925 58.200 -0.005 0.000 1.011 189 S CB -0.212 62.989 63.200 0.001 0.000 0.852 189 S HN 1.157 nan 8.310 nan 0.000 0.457 190 S N -0.560 115.138 115.700 -0.003 0.000 2.614 190 S HA 0.439 4.909 4.470 0.000 0.000 0.288 190 S C 0.756 175.343 174.600 -0.023 0.000 1.137 190 S CA -0.127 58.074 58.200 0.002 0.000 0.992 190 S CB 1.720 64.931 63.200 0.018 0.000 1.026 190 S HN 0.426 nan 8.310 nan 0.000 0.486 191 S N 3.715 119.386 115.700 -0.049 0.000 2.493 191 S HA -0.059 4.411 4.470 0.000 0.000 0.243 191 S C 1.670 176.257 174.600 -0.021 0.000 0.991 191 S CA 0.819 58.985 58.200 -0.058 0.000 0.957 191 S CB -0.419 62.728 63.200 -0.087 0.000 0.756 191 S HN 0.934 nan 8.310 nan 0.000 0.521 192 A N 1.432 124.243 122.820 -0.015 0.000 2.167 192 A HA 0.236 4.556 4.320 0.000 0.000 0.214 192 A C 1.998 179.593 177.584 0.018 0.000 1.151 192 A CA 0.853 52.888 52.037 -0.004 0.000 0.735 192 A CB -0.340 18.656 19.000 -0.008 0.000 0.802 192 A HN 0.803 nan 8.150 nan 0.000 0.467 193 S N -2.620 113.094 115.700 0.024 0.000 2.937 193 S HA 0.406 4.876 4.470 0.000 0.000 0.252 193 S C 0.118 174.748 174.600 0.051 0.000 1.022 193 S CA 0.384 58.606 58.200 0.036 0.000 1.079 193 S CB -0.026 63.190 63.200 0.027 0.000 1.035 193 S HN 0.373 nan 8.310 nan 0.000 0.594 194 T N 1.803 116.395 114.554 0.063 0.000 2.769 194 T HA 0.456 4.806 4.350 0.000 0.000 0.306 194 T C -2.355 172.431 174.700 0.143 0.000 1.400 194 T CA -0.526 61.635 62.100 0.102 0.000 1.007 194 T CB 1.572 70.490 68.868 0.084 0.000 1.392 194 T HN 0.348 nan 8.240 nan 0.000 0.500 195 D N 0.626 121.156 120.400 0.217 0.000 2.440 195 D HA 0.562 5.202 4.640 0.000 0.000 0.258 195 D C -0.779 175.730 176.300 0.349 0.000 1.092 195 D CA -0.289 53.866 54.000 0.258 0.000 1.016 195 D CB 0.946 41.885 40.800 0.232 0.000 1.141 195 D HN 0.641 nan 8.370 nan 0.000 0.552 196 Y N -2.544 117.808 120.300 0.086 0.000 2.597 196 Y HA 0.565 5.115 4.550 0.000 0.000 0.340 196 Y C -1.789 174.135 175.900 0.041 0.000 1.097 196 Y CA -1.512 56.639 58.100 0.085 0.000 1.037 196 Y CB 0.835 39.342 38.460 0.079 0.000 1.305 196 Y HN 0.048 nan 8.280 nan 0.000 0.463 197 D N 2.325 122.739 120.400 0.022 0.000 2.177 197 D HA 0.392 5.032 4.640 0.000 0.000 0.247 197 D C -0.391 175.796 176.300 -0.187 0.000 1.063 197 D CA -0.037 53.918 54.000 -0.075 0.000 0.867 197 D CB 1.707 42.527 40.800 0.033 0.000 1.168 197 D HN 0.635 nan 8.370 nan 0.000 0.445 198 I N 2.499 122.951 120.570 -0.195 0.000 2.363 198 I HA 0.056 4.226 4.170 0.000 0.000 0.292 198 I C 1.234 177.316 176.117 -0.058 0.000 1.075 198 I CA -0.170 61.040 61.300 -0.151 0.000 1.333 198 I CB 0.424 38.350 38.000 -0.123 0.000 1.415 198 I HN 0.295 nan 8.210 nan 0.000 0.502 199 M N 5.406 124.989 119.600 -0.029 0.000 3.057 199 M HA 0.491 4.971 4.480 0.000 0.000 0.246 199 M C 0.179 176.513 176.300 0.057 0.000 1.289 199 M CA -0.253 55.062 55.300 0.025 0.000 1.161 199 M CB -0.012 32.606 32.600 0.030 0.000 1.302 199 M HN 0.457 nan 8.290 nan 0.000 0.483 200 A N 0.673 123.538 122.820 0.074 0.000 2.354 200 A HA 0.513 4.833 4.320 0.000 0.000 0.281 200 A C 1.017 178.712 177.584 0.186 0.000 1.174 200 A CA -0.635 51.461 52.037 0.099 0.000 0.828 200 A CB 0.365 19.411 19.000 0.077 0.000 1.099 200 A HN 0.658 nan 8.150 nan 0.000 0.516 201 S N 2.325 118.101 115.700 0.128 0.000 2.428 201 S HA -0.053 4.417 4.470 0.000 0.000 0.230 201 S C 0.543 175.227 174.600 0.140 0.000 1.014 201 S CA 1.129 59.429 58.200 0.166 0.000 0.957 201 S CB -0.290 62.964 63.200 0.090 0.000 0.784 201 S HN 0.828 nan 8.310 nan 0.000 0.499 202 N N 0.481 119.126 118.700 -0.092 0.000 2.235 202 N HA 0.323 5.063 4.740 0.000 0.000 0.293 202 N C -2.668 172.507 175.510 -0.559 0.000 1.083 202 N CA -1.823 50.983 53.050 -0.407 0.000 0.801 202 N CB 2.237 40.601 38.487 -0.206 0.000 1.559 202 N HN -0.195 nan 8.380 nan 0.000 0.472 203 P HA -0.179 nan 4.420 nan 0.000 0.217 203 P C 0.429 177.586 177.300 -0.239 0.000 1.148 203 P CA 1.386 64.177 63.100 -0.515 0.000 0.828 203 P CB 0.353 31.793 31.700 -0.433 0.000 0.783 204 E N -0.089 119.984 120.200 -0.212 0.000 2.118 204 E HA -0.178 4.172 4.350 0.000 0.000 0.195 204 E C 1.662 178.209 176.600 -0.089 0.000 0.992 204 E CA 1.205 57.532 56.400 -0.122 0.000 0.804 204 E CB -0.912 28.726 29.700 -0.105 0.000 0.741 204 E HN 0.322 nan 8.360 nan 0.000 0.458 205 D N -0.044 120.300 120.400 -0.094 0.000 2.311 205 D HA -0.145 4.495 4.640 0.000 0.000 0.212 205 D C 1.111 177.389 176.300 -0.037 0.000 0.972 205 D CA 0.910 54.882 54.000 -0.048 0.000 0.887 205 D CB 0.061 40.842 40.800 -0.032 0.000 0.915 205 D HN 0.277 nan 8.370 nan 0.000 0.497 206 L N -0.892 120.296 121.223 -0.058 0.000 2.769 206 L HA 0.300 4.640 4.340 0.000 0.000 0.240 206 L C 1.274 178.117 176.870 -0.045 0.000 1.163 206 L CA -0.062 54.749 54.840 -0.049 0.000 0.962 206 L CB 0.276 42.307 42.059 -0.046 0.000 1.258 206 L HN -0.057 nan 8.230 nan 0.000 0.513 207 G N 1.328 110.101 108.800 -0.045 0.000 2.198 207 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 207 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 207 G C 0.087 174.962 174.900 -0.041 0.000 1.025 207 G CA 0.421 45.498 45.100 -0.038 0.000 0.769 207 G HN 0.333 nan 8.290 nan 0.000 0.507 208 V N -4.748 115.134 119.914 -0.053 0.000 3.102 208 V HA 0.943 5.063 4.120 0.000 0.000 0.312 208 V C 0.992 177.047 176.094 -0.065 0.000 1.135 208 V CA -0.137 62.135 62.300 -0.048 0.000 1.022 208 V CB 1.270 33.073 31.823 -0.034 0.000 1.056 208 V HN 1.233 nan 8.190 nan 0.000 0.436 209 A N 0.659 123.448 122.820 -0.052 0.000 2.016 209 A HA 0.281 4.601 4.320 0.000 0.000 0.217 209 A C 0.690 178.234 177.584 -0.066 0.000 1.162 209 A CA 1.764 53.765 52.037 -0.059 0.000 0.662 209 A CB -0.494 18.481 19.000 -0.041 0.000 0.812 209 A HN 1.068 nan 8.150 nan 0.000 0.450 210 D N -2.925 117.451 120.400 -0.041 0.000 2.599 210 D HA 0.552 5.192 4.640 0.000 0.000 0.252 210 D C -1.744 174.580 176.300 0.041 0.000 1.232 210 D CA -0.354 53.644 54.000 -0.004 0.000 0.819 210 D CB 1.503 42.311 40.800 0.014 0.000 1.401 210 D HN 0.031 nan 8.370 nan 0.000 0.429 211 L N 1.165 122.471 121.223 0.139 0.000 2.438 211 L HA 0.555 4.895 4.340 0.000 0.000 0.270 211 L C -1.277 175.680 176.870 0.145 0.000 0.972 211 L CA -0.323 54.606 54.840 0.148 0.000 0.831 211 L CB 1.627 43.827 42.059 0.235 0.000 1.273 211 L HN 0.347 nan 8.230 nan 0.000 0.405 212 K N 4.752 125.200 120.400 0.080 0.000 2.156 212 K HA 0.594 4.914 4.320 0.000 0.000 0.254 212 K C -1.000 175.625 176.600 0.041 0.000 0.950 212 K CA -0.857 55.473 56.287 0.071 0.000 0.849 212 K CB 1.722 34.254 32.500 0.054 0.000 1.100 212 K HN 0.524 nan 8.250 nan 0.000 0.434 213 L N 1.692 122.944 121.223 0.047 0.000 2.559 213 L HA 0.004 4.344 4.340 0.000 0.000 0.274 213 L C 1.299 178.183 176.870 0.023 0.000 1.205 213 L CA 0.936 55.789 54.840 0.022 0.000 0.907 213 L CB -0.122 41.956 42.059 0.032 0.000 1.153 213 L HN 1.123 nan 8.230 nan 0.000 0.490 214 G N 1.506 110.316 108.800 0.017 0.000 2.195 214 G HA2 -0.214 3.746 3.960 0.000 0.000 0.224 214 G HA3 -0.214 3.746 3.960 0.000 0.000 0.224 214 G C 0.061 174.976 174.900 0.026 0.000 0.990 214 G CA -0.358 44.759 45.100 0.029 0.000 0.639 214 G HN 0.590 nan 8.290 nan 0.000 0.514 215 D N 0.399 120.809 120.400 0.016 0.000 2.372 215 D HA 0.501 5.141 4.640 0.000 0.000 0.243 215 D C 0.769 177.080 176.300 0.019 0.000 1.121 215 D CA 0.165 54.174 54.000 0.016 0.000 0.898 215 D CB 0.904 41.712 40.800 0.013 0.000 1.202 215 D HN 0.306 nan 8.370 nan 0.000 0.428 216 I N 1.680 122.265 120.570 0.025 0.000 2.331 216 I HA 0.244 4.415 4.170 0.000 0.000 0.292 216 I C 0.156 176.276 176.117 0.005 0.000 0.998 216 I CA -0.597 60.717 61.300 0.023 0.000 1.267 216 I CB 1.231 39.252 38.000 0.035 0.000 1.386 216 I HN 0.067 nan 8.210 nan 0.000 0.476 217 V N 2.883 122.794 119.914 -0.005 0.000 3.102 217 V HA 0.973 5.093 4.120 0.000 0.000 0.312 217 V C -0.286 175.794 176.094 -0.023 0.000 1.135 217 V CA -0.858 61.430 62.300 -0.021 0.000 1.022 217 V CB 1.694 33.493 31.823 -0.039 0.000 1.056 217 V HN 0.751 nan 8.190 nan 0.000 0.436 218 A N 2.655 125.456 122.820 -0.033 0.000 2.312 218 A HA 0.918 5.238 4.320 0.000 0.000 0.328 218 A C -0.592 176.957 177.584 -0.059 0.000 1.158 218 A CA -0.735 51.280 52.037 -0.035 0.000 0.821 218 A CB 0.745 19.724 19.000 -0.035 0.000 1.170 218 A HN 0.922 nan 8.150 nan 0.000 0.490 219 I N 1.764 122.302 120.570 -0.054 0.000 2.382 219 I HA 0.208 4.378 4.170 0.000 0.000 0.286 219 I C -0.076 175.993 176.117 -0.081 0.000 1.002 219 I CA -0.119 61.120 61.300 -0.102 0.000 1.135 219 I CB 1.794 39.739 38.000 -0.091 0.000 1.288 219 I HN 0.698 nan 8.210 nan 0.000 0.448 220 Q N 5.173 124.909 119.800 -0.107 0.000 2.288 220 Q HA 0.170 4.510 4.340 0.000 0.000 0.254 220 Q C -0.403 175.567 176.000 -0.051 0.000 0.932 220 Q CA -0.265 55.499 55.803 -0.065 0.000 0.902 220 Q CB 0.723 29.429 28.738 -0.053 0.000 1.203 220 Q HN 0.530 nan 8.270 nan 0.000 0.415 221 D N 0.806 121.185 120.400 -0.035 0.000 2.981 221 D HA -0.184 4.456 4.640 0.000 0.000 0.223 221 D C -0.813 175.514 176.300 0.045 0.000 1.151 221 D CA 1.145 55.089 54.000 -0.095 0.000 0.827 221 D CB -1.283 39.437 40.800 -0.133 0.000 1.101 221 D HN 0.615 nan 8.370 nan 0.000 0.426 222 H N 0.377 119.415 119.070 -0.054 0.000 2.547 222 H HA 0.238 4.795 4.556 0.000 0.000 0.342 222 H C -0.287 175.031 175.328 -0.017 0.000 1.048 222 H CA -0.775 55.275 56.048 0.004 0.000 1.204 222 H CB 1.800 31.638 29.762 0.126 0.000 1.493 222 H HN -0.039 nan 8.280 nan 0.000 0.511 223 D N 2.593 123.003 120.400 0.017 0.000 2.198 223 D HA 0.042 4.682 4.640 0.000 0.000 0.245 223 D C -0.295 175.972 176.300 -0.055 0.000 1.079 223 D CA -0.327 53.658 54.000 -0.025 0.000 0.854 223 D CB 0.975 41.748 40.800 -0.045 0.000 1.148 223 D HN 0.602 nan 8.370 nan 0.000 0.456 224 N N 2.236 120.899 118.700 -0.063 0.000 2.497 224 N HA 0.049 4.789 4.740 0.000 0.000 0.284 224 N C 0.483 175.890 175.510 -0.171 0.000 1.459 224 N CA -0.202 52.786 53.050 -0.103 0.000 0.899 224 N CB 1.074 39.529 38.487 -0.053 0.000 1.316 224 N HN 0.237 nan 8.380 nan 0.000 0.500 225 S N -0.232 115.326 115.700 -0.237 0.000 2.387 225 S HA 0.029 4.499 4.470 0.000 0.000 0.226 225 S C 0.705 174.786 174.600 -0.863 0.000 1.026 225 S CA 1.149 59.024 58.200 -0.541 0.000 0.972 225 S CB 0.192 63.047 63.200 -0.575 0.000 0.814 225 S HN 0.403 nan 8.310 nan 0.000 0.477 226 Y N 0.410 120.679 120.300 -0.051 0.000 3.057 226 Y HA 0.496 5.046 4.550 0.000 0.000 0.148 226 Y C 1.657 177.519 175.900 -0.064 0.000 0.877 226 Y CA -0.540 57.530 58.100 -0.049 0.000 1.833 226 Y CB -0.875 37.560 38.460 -0.042 0.000 1.278 226 Y HN 0.179 nan 8.280 nan 0.000 0.357 227 G N 0.761 109.623 108.800 0.102 0.000 2.599 227 G HA2 0.413 4.373 3.960 0.000 0.000 0.264 227 G HA3 0.413 4.373 3.960 0.000 0.000 0.264 227 G C -0.970 173.868 174.900 -0.102 0.000 1.200 227 G CA -0.302 44.792 45.100 -0.009 0.000 0.896 227 G HN 0.047 nan 8.290 nan 0.000 0.536 228 V N 0.639 120.449 119.914 -0.174 0.000 2.498 228 V HA 0.546 4.666 4.120 0.000 0.000 0.279 228 V C 1.217 177.076 176.094 -0.392 0.000 1.048 228 V CA 1.021 63.105 62.300 -0.359 0.000 0.967 228 V CB 0.639 32.191 31.823 -0.451 0.000 0.988 228 V HN 1.755 nan 8.190 nan 0.000 0.473 229 G N 3.789 112.300 108.800 -0.481 0.000 2.212 229 G HA2 -0.236 3.724 3.960 0.000 0.000 0.255 229 G HA3 -0.236 3.724 3.960 0.000 0.000 0.255 229 G C 0.022 174.600 174.900 -0.536 0.000 1.062 229 G CA 0.252 45.047 45.100 -0.508 0.000 0.815 229 G HN 0.884 nan 8.290 nan 0.000 0.497 230 K N 0.483 120.680 120.400 -0.338 0.000 2.363 230 K HA 0.392 4.712 4.320 0.000 0.000 0.289 230 K C 0.306 176.785 176.600 -0.201 0.000 1.063 230 K CA -0.907 55.265 56.287 -0.191 0.000 0.967 230 K CB -0.204 32.242 32.500 -0.090 0.000 0.987 230 K HN 0.394 nan 8.250 nan 0.000 0.473 231 Y N 4.588 124.776 120.300 -0.187 0.000 2.544 231 Y HA 0.164 4.714 4.550 0.000 0.000 0.330 231 Y C -0.341 175.577 175.900 0.031 0.000 1.136 231 Y CA 0.332 58.436 58.100 0.006 0.000 1.417 231 Y CB 0.452 38.959 38.460 0.079 0.000 1.229 231 Y HN 0.690 nan 8.280 nan 0.000 0.532 232 R N 5.432 125.539 120.500 -0.655 0.000 2.508 232 R HA 0.238 4.578 4.340 0.000 0.000 0.283 232 R C -1.428 174.519 176.300 -0.590 0.000 1.120 232 R CA -1.073 54.718 56.100 -0.515 0.000 0.958 232 R CB 0.887 31.074 30.300 -0.189 0.000 1.215 232 R HN 0.621 nan 8.270 nan 0.000 0.427 233 K N 2.369 122.462 120.400 -0.512 0.000 2.453 233 K HA 0.132 4.452 4.320 0.000 0.000 0.280 233 K C 0.837 177.352 176.600 -0.141 0.000 1.045 233 K CA 1.930 58.064 56.287 -0.256 0.000 1.059 233 K CB 0.312 32.787 32.500 -0.042 0.000 0.901 233 K HN 0.776 nan 8.250 nan 0.000 0.475 234 G N 2.066 110.799 108.800 -0.112 0.000 2.175 234 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 234 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 234 G C 0.244 175.102 174.900 -0.070 0.000 0.982 234 G CA 0.021 45.080 45.100 -0.070 0.000 0.641 234 G HN 0.944 nan 8.290 nan 0.000 0.527 235 A N -0.687 122.076 122.820 -0.094 0.000 2.366 235 A HA 0.825 5.145 4.320 0.000 0.000 0.249 235 A C 0.361 177.921 177.584 -0.040 0.000 1.084 235 A CA 0.490 52.489 52.037 -0.062 0.000 0.794 235 A CB 1.535 20.497 19.000 -0.063 0.000 1.034 235 A HN 1.823 nan 8.150 nan 0.000 0.491 236 V N 0.919 120.819 119.914 -0.024 0.000 2.971 236 V HA 0.740 4.860 4.120 0.000 0.000 0.309 236 V C -0.445 175.652 176.094 0.004 0.000 1.130 236 V CA -0.228 62.065 62.300 -0.013 0.000 0.964 236 V CB 2.424 34.228 31.823 -0.031 0.000 1.029 236 V HN 1.046 nan 8.190 nan 0.000 0.427 237 S N 6.149 121.864 115.700 0.026 0.000 2.568 237 S HA 0.773 5.243 4.470 0.000 0.000 0.293 237 S C -1.083 173.532 174.600 0.025 0.000 1.089 237 S CA -0.592 57.631 58.200 0.039 0.000 0.945 237 S CB 1.653 64.914 63.200 0.101 0.000 1.077 237 S HN 0.660 nan 8.310 nan 0.000 0.485 238 I N 1.835 122.421 120.570 0.027 0.000 2.493 238 I HA 0.746 4.916 4.170 0.000 0.000 0.298 238 I C 0.650 176.790 176.117 0.039 0.000 0.998 238 I CA -0.253 61.061 61.300 0.023 0.000 1.137 238 I CB 1.140 39.155 38.000 0.026 0.000 1.310 238 I HN 0.816 nan 8.210 nan 0.000 0.445 239 G N 4.114 112.931 108.800 0.029 0.000 2.727 239 G HA2 0.675 4.635 3.960 0.000 0.000 0.289 239 G HA3 0.675 4.635 3.960 0.000 0.000 0.289 239 G C -1.904 173.009 174.900 0.022 0.000 1.418 239 G CA -0.421 44.700 45.100 0.035 0.000 0.818 239 G HN 0.294 nan 8.290 nan 0.000 0.486 240 V N 0.115 120.042 119.914 0.023 0.000 2.588 240 V HA 0.447 4.567 4.120 0.000 0.000 0.304 240 V C -0.031 176.057 176.094 -0.010 0.000 1.042 240 V CA -0.732 61.579 62.300 0.020 0.000 0.877 240 V CB 1.736 33.587 31.823 0.046 0.000 0.996 240 V HN 0.602 nan 8.190 nan 0.000 0.425 241 V N 5.694 125.592 119.914 -0.027 0.000 2.508 241 V HA 0.146 4.266 4.120 0.000 0.000 0.281 241 V C 0.958 177.011 176.094 -0.067 0.000 1.041 241 V CA 0.699 62.954 62.300 -0.075 0.000 1.016 241 V CB 1.431 33.214 31.823 -0.067 0.000 0.984 241 V HN 0.859 nan 8.190 nan 0.000 0.478 242 V N 1.676 121.515 119.914 -0.125 0.000 3.612 242 V HA 0.408 4.528 4.120 0.000 0.000 0.268 242 V C 0.296 176.369 176.094 -0.036 0.000 1.365 242 V CA 0.776 63.041 62.300 -0.058 0.000 1.044 242 V CB -0.339 31.484 31.823 0.000 0.000 0.820 242 V HN 1.021 nan 8.190 nan 0.000 0.444 243 H N -0.542 118.466 119.070 -0.105 0.000 2.990 243 H HA 0.811 5.367 4.556 0.000 0.000 0.343 243 H C -0.147 175.085 175.328 -0.160 0.000 1.270 243 H CA -0.274 55.690 56.048 -0.139 0.000 1.118 243 H CB 0.912 30.547 29.762 -0.212 0.000 1.861 243 H HN 0.227 nan 8.280 nan 0.000 0.544 244 S N 0.759 116.536 115.700 0.129 0.000 2.634 244 S HA 0.599 5.069 4.470 0.000 0.000 0.261 244 S C 0.658 175.223 174.600 -0.058 0.000 1.271 244 S CA -0.472 57.728 58.200 0.000 0.000 0.985 244 S CB 0.293 63.506 63.200 0.020 0.000 0.968 244 S HN 1.104 nan 8.310 nan 0.000 0.568 245 A N -0.077 122.596 122.820 -0.245 0.000 2.492 245 A HA 0.414 4.734 4.320 0.000 0.000 0.236 245 A C 0.530 178.038 177.584 -0.127 0.000 1.078 245 A CA -0.114 51.758 52.037 -0.274 0.000 0.773 245 A CB -0.719 18.052 19.000 -0.381 0.000 1.023 245 A HN 1.246 nan 8.150 nan 0.000 0.504 246 C N 1.138 120.370 119.300 -0.113 0.000 2.779 246 C HA 0.623 5.083 4.460 0.000 0.000 0.314 246 C C 1.505 176.501 174.990 0.010 0.000 1.231 246 C CA 0.049 58.997 59.018 -0.115 0.000 1.652 246 C CB 1.107 28.660 27.740 -0.311 0.000 2.198 246 C HN 1.343 nan 8.230 nan 0.000 0.483 247 V N 1.890 121.826 119.914 0.036 0.000 3.354 247 V HA 0.234 4.354 4.120 0.000 0.000 0.258 247 V C 0.880 177.020 176.094 0.076 0.000 1.159 247 V CA 0.803 63.141 62.300 0.063 0.000 1.125 247 V CB -0.624 31.238 31.823 0.065 0.000 0.774 247 V HN 0.730 nan 8.190 nan 0.000 0.464 248 S N 1.484 117.234 115.700 0.083 0.000 2.610 248 S HA 0.737 5.207 4.470 0.000 0.000 0.273 248 S C 0.541 175.259 174.600 0.197 0.000 1.274 248 S CA 0.061 58.332 58.200 0.118 0.000 1.023 248 S CB 1.260 64.507 63.200 0.078 0.000 0.962 248 S HN 0.938 nan 8.310 nan 0.000 0.523 249 A N 1.281 124.202 122.820 0.169 0.000 2.567 249 A HA 0.454 4.774 4.320 0.000 0.000 0.240 249 A C 1.515 179.220 177.584 0.202 0.000 1.053 249 A CA 0.402 52.530 52.037 0.153 0.000 0.755 249 A CB -1.198 17.866 19.000 0.107 0.000 0.978 249 A HN 1.846 nan 8.150 nan 0.000 0.507 250 G N 1.639 110.512 108.800 0.121 0.000 2.176 250 G HA2 -0.192 3.768 3.960 0.000 0.000 0.253 250 G HA3 -0.192 3.768 3.960 0.000 0.000 0.253 250 G C 0.218 175.077 174.900 -0.069 0.000 0.979 250 G CA 0.566 45.679 45.100 0.020 0.000 0.641 250 G HN 1.076 nan 8.290 nan 0.000 0.530 251 H N -0.171 118.949 119.070 0.083 0.000 2.737 251 H HA 0.701 5.257 4.556 0.000 0.000 0.358 251 H C 0.623 175.952 175.328 0.002 0.000 1.187 251 H CA 0.193 56.283 56.048 0.070 0.000 1.221 251 H CB 1.934 31.754 29.762 0.097 0.000 1.799 251 H HN 0.966 nan 8.280 nan 0.000 0.568 252 G N 0.273 109.125 108.800 0.087 0.000 2.323 252 G HA2 0.083 4.043 3.960 0.000 0.000 0.291 252 G HA3 0.083 4.043 3.960 0.000 0.000 0.291 252 G C -3.194 171.644 174.900 -0.104 0.000 1.278 252 G CA -1.042 44.043 45.100 -0.025 0.000 0.860 252 G HN 0.241 nan 8.290 nan 0.000 0.504 253 P HA 0.337 nan 4.420 nan 0.000 0.264 253 P C 0.619 177.609 177.300 -0.518 0.000 1.193 253 P CA 0.677 63.541 63.100 -0.393 0.000 0.763 253 P CB 0.765 32.268 31.700 -0.328 0.000 0.810 254 G N 2.331 110.471 108.800 -1.100 0.000 2.467 254 G HA2 0.441 4.401 3.960 0.000 0.000 0.257 254 G HA3 0.441 4.401 3.960 0.000 0.000 0.257 254 G C -0.874 173.822 174.900 -0.340 0.000 1.227 254 G CA -0.246 44.436 45.100 -0.696 0.000 0.835 254 G HN 0.355 nan 8.290 nan 0.000 0.556 255 V N 1.828 121.644 119.914 -0.163 0.000 2.540 255 V HA 0.346 4.466 4.120 0.000 0.000 0.302 255 V C -0.156 175.977 176.094 0.065 0.000 1.035 255 V CA -0.733 61.520 62.300 -0.078 0.000 0.873 255 V CB 1.845 33.583 31.823 -0.142 0.000 0.992 255 V HN 0.526 nan 8.190 nan 0.000 0.428 256 V N 5.509 125.462 119.914 0.065 0.000 2.370 256 V HA 0.342 4.462 4.120 0.000 0.000 0.279 256 V C 0.147 176.299 176.094 0.096 0.000 1.029 256 V CA -0.514 61.848 62.300 0.103 0.000 0.870 256 V CB 1.838 33.711 31.823 0.084 0.000 0.984 256 V HN 0.651 nan 8.190 nan 0.000 0.451 257 V N 6.900 126.885 119.914 0.119 0.000 2.637 257 V HA 0.180 4.300 4.120 0.000 0.000 0.296 257 V C 1.031 177.152 176.094 0.044 0.000 1.046 257 V CA 0.430 62.787 62.300 0.094 0.000 1.066 257 V CB 1.104 32.987 31.823 0.100 0.000 0.968 257 V HN 0.903 nan 8.190 nan 0.000 0.483 258 I N 1.170 121.762 120.570 0.038 0.000 4.403 258 I HA 0.516 4.686 4.170 0.000 0.000 0.331 258 I C 0.288 176.404 176.117 -0.001 0.000 1.327 258 I CA 0.302 61.613 61.300 0.018 0.000 1.175 258 I CB 0.548 38.583 38.000 0.059 0.000 1.165 258 I HN 0.574 nan 8.210 nan 0.000 0.413 259 M N 0.884 120.491 119.600 0.012 0.000 2.471 259 M HA 0.526 5.006 4.480 0.000 0.000 0.284 259 M C -1.614 174.680 176.300 -0.011 0.000 1.203 259 M CA -0.154 55.145 55.300 -0.003 0.000 0.915 259 M CB 2.588 35.217 32.600 0.049 0.000 1.734 259 M HN 0.032 nan 8.290 nan 0.000 0.485 260 T N 2.079 116.611 114.554 -0.036 0.000 2.932 260 T HA 0.906 5.256 4.350 0.000 0.000 0.318 260 T C -0.792 173.879 174.700 -0.048 0.000 1.265 260 T CA 0.448 62.526 62.100 -0.037 0.000 1.036 260 T CB 1.862 70.699 68.868 -0.051 0.000 1.209 260 T HN 1.143 nan 8.240 nan 0.000 0.484 261 G N 2.511 111.288 108.800 -0.039 0.000 2.452 261 G HA2 0.386 4.346 3.960 0.000 0.000 0.224 261 G HA3 0.386 4.346 3.960 0.000 0.000 0.224 261 G C -1.828 173.052 174.900 -0.034 0.000 1.208 261 G CA -0.332 44.746 45.100 -0.037 0.000 0.946 261 G HN 0.841 nan 8.290 nan 0.000 0.481 262 D N -0.563 119.818 120.400 -0.031 0.000 2.198 262 D HA 0.446 5.086 4.640 0.000 0.000 0.247 262 D C 1.561 177.836 176.300 -0.041 0.000 1.010 262 D CA 0.042 54.022 54.000 -0.033 0.000 0.880 262 D CB 1.602 42.388 40.800 -0.024 0.000 1.209 262 D HN 0.544 nan 8.370 nan 0.000 0.451 263 E N 0.924 121.098 120.200 -0.043 0.000 2.333 263 E HA -0.187 4.163 4.350 0.000 0.000 0.198 263 E C 1.145 177.714 176.600 -0.052 0.000 1.007 263 E CA 0.967 57.337 56.400 -0.049 0.000 0.845 263 E CB -0.151 29.524 29.700 -0.042 0.000 0.766 263 E HN 0.342 nan 8.360 nan 0.000 0.507 264 S N 0.124 115.801 115.700 -0.039 0.000 2.522 264 S HA 0.036 4.506 4.470 0.000 0.000 0.227 264 S C 1.645 176.220 174.600 -0.041 0.000 0.986 264 S CA 0.162 58.342 58.200 -0.034 0.000 0.929 264 S CB 0.194 63.383 63.200 -0.018 0.000 0.769 264 S HN 0.114 nan 8.310 nan 0.000 0.529 265 K N 0.386 120.757 120.400 -0.048 0.000 2.387 265 K HA 0.430 4.750 4.320 0.000 0.000 0.197 265 K C 0.199 176.735 176.600 -0.107 0.000 1.127 265 K CA 0.226 56.480 56.287 -0.054 0.000 0.950 265 K CB 0.416 32.903 32.500 -0.021 0.000 1.017 265 K HN 0.417 nan 8.250 nan 0.000 0.519 266 I N 2.525 123.033 120.570 -0.103 0.000 2.339 266 I HA 0.188 4.358 4.170 0.000 0.000 0.290 266 I C -0.906 175.124 176.117 -0.144 0.000 0.994 266 I CA -0.906 60.320 61.300 -0.123 0.000 1.191 266 I CB 1.189 39.142 38.000 -0.079 0.000 1.343 266 I HN -0.240 nan 8.210 nan 0.000 0.458 267 L N 9.309 130.401 121.223 -0.218 0.000 2.337 267 L HA 0.462 4.802 4.340 0.000 0.000 0.269 267 L C -2.377 174.406 176.870 -0.145 0.000 1.018 267 L CA -1.512 53.191 54.840 -0.228 0.000 0.876 267 L CB 0.787 42.578 42.059 -0.446 0.000 1.236 267 L HN 0.281 nan 8.230 nan 0.000 0.436 268 P HA 0.190 nan 4.420 nan 0.000 0.276 268 P C -0.755 176.534 177.300 -0.018 0.000 1.230 268 P CA -0.285 62.788 63.100 -0.044 0.000 0.776 268 P CB 0.759 32.437 31.700 -0.037 0.000 0.888 269 E N 2.030 122.233 120.200 0.005 0.000 2.129 269 E HA 0.181 4.531 4.350 0.000 0.000 0.268 269 E C -0.264 176.339 176.600 0.006 0.000 0.900 269 E CA -0.614 55.798 56.400 0.021 0.000 0.755 269 E CB 1.316 31.045 29.700 0.049 0.000 1.117 269 E HN 0.449 nan 8.360 nan 0.000 0.410 270 E N 2.222 122.422 120.200 0.001 0.000 2.366 270 E HA 0.224 4.574 4.350 0.000 0.000 0.266 270 E C -0.280 176.318 176.600 -0.002 0.000 1.015 270 E CA -0.322 56.076 56.400 -0.004 0.000 0.906 270 E CB 0.614 30.310 29.700 -0.007 0.000 0.979 270 E HN 0.334 nan 8.360 nan 0.000 0.443 271 V N 0.842 120.755 119.914 -0.002 0.000 3.141 271 V HA 0.357 4.477 4.120 0.000 0.000 0.312 271 V C 0.548 176.640 176.094 -0.003 0.000 1.157 271 V CA -0.650 61.649 62.300 -0.002 0.000 1.041 271 V CB 1.861 33.685 31.823 0.001 0.000 1.071 271 V HN 0.789 nan 8.190 nan 0.000 0.441 272 E N 0.093 120.290 120.200 -0.004 0.000 2.112 272 E HA 0.082 4.432 4.350 0.000 0.000 0.190 272 E C 0.825 177.422 176.600 -0.006 0.000 0.979 272 E CA 0.796 57.192 56.400 -0.006 0.000 0.814 272 E CB 0.301 29.996 29.700 -0.008 0.000 0.762 272 E HN 0.581 nan 8.360 nan 0.000 0.460 273 R N -0.095 120.402 120.500 -0.004 0.000 2.532 273 R HA 0.539 4.879 4.340 0.000 0.000 0.297 273 R C -1.888 174.415 176.300 0.005 0.000 0.984 273 R CA -0.263 55.832 56.100 -0.007 0.000 0.884 273 R CB 1.752 32.040 30.300 -0.020 0.000 1.182 273 R HN -0.002 nan 8.270 nan 0.000 0.442 274 A N 4.706 127.532 122.820 0.009 0.000 2.768 274 A HA 0.339 4.659 4.320 0.000 0.000 0.298 274 A C -1.606 175.999 177.584 0.035 0.000 1.159 274 A CA -0.722 51.340 52.037 0.042 0.000 0.783 274 A CB 0.776 19.802 19.000 0.043 0.000 1.333 274 A HN 0.673 nan 8.150 nan 0.000 0.412 275 N N 2.582 121.281 118.700 -0.001 0.000 2.397 275 N HA 0.250 4.990 4.740 0.000 0.000 0.291 275 N C 0.840 176.292 175.510 -0.097 0.000 1.065 275 N CA -0.442 52.588 53.050 -0.034 0.000 0.884 275 N CB 1.712 40.160 38.487 -0.064 0.000 1.551 275 N HN 0.640 nan 8.380 nan 0.000 0.487 276 I N 1.079 121.666 120.570 0.028 0.000 2.700 276 I HA -0.144 4.026 4.170 0.000 0.000 0.261 276 I C 1.620 177.696 176.117 -0.069 0.000 1.219 276 I CA 1.211 62.568 61.300 0.095 0.000 1.463 276 I CB -0.200 37.885 38.000 0.142 0.000 1.092 276 I HN 0.375 nan 8.210 nan 0.000 0.452 277 S N 0.696 116.329 115.700 -0.112 0.000 2.453 277 S HA -0.138 4.332 4.470 0.000 0.000 0.231 277 S C 1.409 175.874 174.600 -0.225 0.000 1.005 277 S CA 0.961 59.093 58.200 -0.113 0.000 0.949 277 S CB -0.533 62.612 63.200 -0.092 0.000 0.774 277 S HN 0.478 nan 8.310 nan 0.000 0.510 278 D N 0.960 121.097 120.400 -0.438 0.000 2.263 278 D HA -0.055 4.585 4.640 0.000 0.000 0.208 278 D C 0.149 176.129 176.300 -0.533 0.000 0.971 278 D CA 1.008 54.671 54.000 -0.562 0.000 0.867 278 D CB -0.249 40.083 40.800 -0.780 0.000 0.929 278 D HN 0.656 nan 8.370 nan 0.000 0.492 279 Y N -0.173 120.069 120.300 -0.096 0.000 2.720 279 Y HA 0.461 5.011 4.550 0.000 0.000 0.268 279 Y C 0.412 176.170 175.900 -0.235 0.000 1.142 279 Y CA -0.315 57.707 58.100 -0.130 0.000 1.193 279 Y CB 0.125 38.513 38.460 -0.120 0.000 1.176 279 Y HN -0.236 nan 8.280 nan 0.000 0.542 280 L N 0.000 121.110 121.223 -0.188 0.000 2.949 280 L HA 0.000 4.340 4.340 0.000 0.000 0.249 280 L CA 0.000 54.558 54.840 -0.470 0.000 0.813 280 L CB 0.000 41.160 42.059 -1.498 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502