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 3aey_1_B DATA FIRST_RESID 2 DATA SEQUENCE RPPLIERYRN LLPVSEKTPV ISLLEGSTPL IPLKGPEEAR KKGIRLYAKY DATA SEQUENCE EGLNPTGSFK DRGMTLAVSK AVEGGAQAVA CASTGNTAAS AAAYAARAGI DATA SEQUENCE LAIVVLPAGY XALGKVAQSL VHGARIVQVE GNFDDALRLT QKLTEAFPVA DATA SEQUENCE LVNSVNPHRL EGQKTLAFEV VDELGDAPHY HALPVGNAGN ITAHWMGYKA DATA SEQUENCE YHALGKAKRL PRMLGFQAAG AAPLVLGRPV ERPETLATAI RIGNPASWQG DATA SEQUENCE AVRAKEESGG VIEAVTDEEI LFAYRYLARE EGIFCEPASA AAMAGVFKLL DATA SEQUENCE REGRLEPEST VVLTLTGHGL KDPATAERVA ELPPPVPARL EAVAAAAGL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.292 176.300 -0.014 0.000 0.893 2 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 2 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 3 P HA 0.336 nan 4.420 nan 0.000 0.280 3 P C -2.690 174.596 177.300 -0.023 0.000 1.244 3 P CA -1.226 61.857 63.100 -0.028 0.000 0.784 3 P CB 0.741 32.412 31.700 -0.048 0.000 0.913 4 P HA 0.018 nan 4.420 nan 0.000 0.271 4 P C 1.222 178.529 177.300 0.013 0.000 1.233 4 P CA -0.488 62.620 63.100 0.014 0.000 0.789 4 P CB 0.391 32.106 31.700 0.026 0.000 0.951 5 L N 2.163 123.414 121.223 0.046 0.000 2.021 5 L HA -0.215 4.125 4.340 -0.000 0.000 0.215 5 L C 1.940 178.871 176.870 0.102 0.000 1.074 5 L CA 1.905 56.796 54.840 0.085 0.000 0.760 5 L CB -1.070 41.056 42.059 0.112 0.000 0.889 5 L HN 0.386 nan 8.230 nan 0.000 0.433 6 I N -0.830 119.784 120.570 0.073 0.000 2.361 6 I HA -0.227 3.942 4.170 -0.000 0.000 0.251 6 I C 2.290 178.438 176.117 0.050 0.000 1.133 6 I CA 0.911 62.253 61.300 0.070 0.000 1.413 6 I CB -0.354 37.668 38.000 0.035 0.000 1.073 6 I HN 0.353 nan 8.210 nan 0.000 0.424 7 E N 0.419 120.627 120.200 0.013 0.000 2.076 7 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 7 E C 2.146 178.709 176.600 -0.062 0.000 0.979 7 E CA 0.627 57.019 56.400 -0.014 0.000 0.807 7 E CB -0.279 29.408 29.700 -0.022 0.000 0.761 7 E HN 0.415 nan 8.360 nan 0.000 0.454 8 R N -0.051 120.369 120.500 -0.134 0.000 2.105 8 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 8 R C 0.759 176.781 176.300 -0.463 0.000 1.135 8 R CA 1.340 57.228 56.100 -0.353 0.000 0.967 8 R CB -0.019 29.965 30.300 -0.526 0.000 0.861 8 R HN 0.194 nan 8.270 nan 0.000 0.442 9 Y N -0.569 119.770 120.300 0.064 0.000 2.734 9 Y HA 0.262 4.811 4.550 -0.000 0.000 0.278 9 Y C 1.468 177.406 175.900 0.063 0.000 1.108 9 Y CA -0.647 57.501 58.100 0.080 0.000 1.211 9 Y CB 0.386 38.962 38.460 0.194 0.000 1.182 9 Y HN 0.024 nan 8.280 nan 0.000 0.547 10 R N 1.093 121.664 120.500 0.118 0.000 2.113 10 R HA -0.220 4.119 4.340 -0.000 0.000 0.244 10 R C 1.269 177.617 176.300 0.080 0.000 1.142 10 R CA 2.250 58.398 56.100 0.081 0.000 0.953 10 R CB -0.043 30.276 30.300 0.033 0.000 0.860 10 R HN 0.337 nan 8.270 nan 0.000 0.438 11 N N 0.382 119.123 118.700 0.068 0.000 2.519 11 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 11 N C 1.153 176.702 175.510 0.065 0.000 1.062 11 N CA 0.957 54.037 53.050 0.049 0.000 0.910 11 N CB 0.087 38.589 38.487 0.024 0.000 0.958 11 N HN 0.376 nan 8.380 nan 0.000 0.445 12 L N -0.179 121.112 121.223 0.114 0.000 2.693 12 L HA 0.316 4.656 4.340 -0.000 0.000 0.235 12 L C 0.168 177.138 176.870 0.167 0.000 1.127 12 L CA 0.074 54.993 54.840 0.133 0.000 0.914 12 L CB 0.284 42.417 42.059 0.123 0.000 1.193 12 L HN -0.084 nan 8.230 nan 0.000 0.502 13 L N 0.353 121.659 121.223 0.139 0.000 2.319 13 L HA 0.453 4.792 4.340 -0.000 0.000 0.267 13 L C -2.030 174.885 176.870 0.076 0.000 1.011 13 L CA -1.682 53.225 54.840 0.113 0.000 0.818 13 L CB 1.807 43.934 42.059 0.113 0.000 1.316 13 L HN -0.217 nan 8.230 nan 0.000 0.432 14 P HA 0.094 nan 4.420 nan 0.000 0.226 14 P C -0.836 176.468 177.300 0.008 0.000 1.783 14 P CA 0.098 63.233 63.100 0.059 0.000 0.980 14 P CB -0.136 31.637 31.700 0.122 0.000 1.967 15 V N -1.084 118.836 119.914 0.009 0.000 3.102 15 V HA 0.923 5.042 4.120 -0.000 0.000 0.312 15 V C -0.191 175.904 176.094 0.002 0.000 1.135 15 V CA -0.947 61.346 62.300 -0.011 0.000 1.022 15 V CB 1.926 33.743 31.823 -0.010 0.000 1.056 15 V HN 0.383 nan 8.190 nan 0.000 0.436 16 S N 0.141 115.838 115.700 -0.005 0.000 2.794 16 S HA 0.483 4.953 4.470 -0.000 0.000 0.299 16 S C 0.638 175.236 174.600 -0.003 0.000 1.179 16 S CA 0.119 58.319 58.200 0.000 0.000 0.838 16 S CB 1.582 64.782 63.200 0.001 0.000 1.206 16 S HN 1.219 nan 8.310 nan 0.000 0.523 17 E N 1.179 121.379 120.200 -0.001 0.000 2.265 17 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 17 E C 1.042 177.639 176.600 -0.004 0.000 0.996 17 E CA 1.135 57.534 56.400 -0.002 0.000 0.832 17 E CB -0.536 29.163 29.700 -0.001 0.000 0.756 17 E HN 0.719 nan 8.360 nan 0.000 0.491 18 K N 0.605 121.003 120.400 -0.004 0.000 2.366 18 K HA 0.055 4.375 4.320 -0.000 0.000 0.198 18 K C 0.274 176.868 176.600 -0.010 0.000 1.044 18 K CA 0.625 56.909 56.287 -0.005 0.000 0.973 18 K CB 0.018 32.515 32.500 -0.004 0.000 0.767 18 K HN 0.027 nan 8.250 nan 0.000 0.475 19 T N 4.677 119.222 114.554 -0.014 0.000 2.799 19 T HA 0.097 4.447 4.350 -0.000 0.000 0.296 19 T C -2.288 172.403 174.700 -0.015 0.000 0.947 19 T CA -1.151 60.935 62.100 -0.023 0.000 1.141 19 T CB 0.864 69.712 68.868 -0.034 0.000 0.891 19 T HN 0.085 nan 8.240 nan 0.000 0.533 20 P HA 0.219 nan 4.420 nan 0.000 0.282 20 P C -0.614 176.685 177.300 -0.002 0.000 1.274 20 P CA -0.421 62.676 63.100 -0.005 0.000 0.770 20 P CB 0.652 32.351 31.700 -0.002 0.000 0.867 21 V N 5.877 125.793 119.914 0.005 0.000 2.387 21 V HA 0.084 4.204 4.120 -0.000 0.000 0.260 21 V C 0.784 176.897 176.094 0.031 0.000 1.054 21 V CA -0.125 62.184 62.300 0.014 0.000 0.967 21 V CB -0.001 31.831 31.823 0.014 0.000 1.036 21 V HN 0.404 nan 8.190 nan 0.000 0.481 22 I N 4.804 125.406 120.570 0.052 0.000 2.307 22 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 22 I C 0.334 176.555 176.117 0.173 0.000 1.054 22 I CA 0.561 61.917 61.300 0.093 0.000 1.218 22 I CB 0.777 38.846 38.000 0.115 0.000 1.398 22 I HN 0.608 nan 8.210 nan 0.000 0.475 23 S N 6.223 121.997 115.700 0.124 0.000 2.548 23 S HA 0.677 5.146 4.470 -0.000 0.000 0.286 23 S C 0.007 174.637 174.600 0.050 0.000 1.098 23 S CA -0.504 57.793 58.200 0.162 0.000 0.930 23 S CB 1.653 64.913 63.200 0.100 0.000 1.070 23 S HN 0.537 nan 8.310 nan 0.000 0.480 24 L N 4.142 125.391 121.223 0.044 0.000 2.965 24 L HA 0.487 4.827 4.340 -0.000 0.000 0.254 24 L C -0.033 176.840 176.870 0.004 0.000 1.220 24 L CA -0.039 54.756 54.840 -0.074 0.000 1.023 24 L CB -0.123 41.782 42.059 -0.257 0.000 1.355 24 L HN 0.814 nan 8.230 nan 0.000 0.545 25 L N 0.970 122.221 121.223 0.047 0.000 3.717 25 L HA -0.214 4.126 4.340 -0.000 0.000 0.411 25 L C 0.821 177.727 176.870 0.061 0.000 1.233 25 L CA 0.036 54.903 54.840 0.045 0.000 0.917 25 L CB -1.182 40.889 42.059 0.020 0.000 1.902 25 L HN 0.499 nan 8.230 nan 0.000 0.894 26 E N 1.063 121.324 120.200 0.102 0.000 2.416 26 E HA 0.513 4.862 4.350 -0.000 0.000 0.254 26 E C 0.982 177.635 176.600 0.089 0.000 1.241 26 E CA 0.497 56.963 56.400 0.109 0.000 0.969 26 E CB 0.591 30.390 29.700 0.166 0.000 0.999 26 E HN 0.402 nan 8.360 nan 0.000 0.481 27 G N 0.110 108.962 108.800 0.087 0.000 2.681 27 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 27 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 27 G C -0.039 174.913 174.900 0.087 0.000 1.353 27 G CA 0.384 45.540 45.100 0.093 0.000 0.872 27 G HN 1.314 nan 8.290 nan 0.000 0.557 28 S N -0.809 114.951 115.700 0.100 0.000 3.614 28 S HA -0.174 4.296 4.470 -0.000 0.000 0.360 28 S C 0.888 175.540 174.600 0.086 0.000 1.023 28 S CA 2.537 60.790 58.200 0.090 0.000 1.114 28 S CB -2.083 61.156 63.200 0.065 0.000 0.907 28 S HN 2.329 nan 8.310 nan 0.000 0.470 29 T N -0.574 114.039 114.554 0.098 0.000 2.882 29 T HA 0.552 4.902 4.350 -0.000 0.000 0.287 29 T C -2.473 172.305 174.700 0.131 0.000 1.014 29 T CA -1.944 60.220 62.100 0.107 0.000 1.049 29 T CB 0.604 69.543 68.868 0.119 0.000 1.001 29 T HN -0.019 nan 8.240 nan 0.000 0.525 30 P HA 0.248 nan 4.420 nan 0.000 0.268 30 P C -0.911 176.504 177.300 0.191 0.000 1.205 30 P CA -0.546 62.659 63.100 0.174 0.000 0.771 30 P CB 0.273 32.101 31.700 0.213 0.000 0.858 31 L N 5.253 126.576 121.223 0.166 0.000 2.371 31 L HA 0.376 4.716 4.340 -0.000 0.000 0.262 31 L C -0.735 176.263 176.870 0.213 0.000 1.054 31 L CA -0.213 54.735 54.840 0.180 0.000 0.924 31 L CB -0.512 41.629 42.059 0.136 0.000 1.295 31 L HN 0.244 nan 8.230 nan 0.000 0.441 32 I N 6.041 126.715 120.570 0.173 0.000 2.452 32 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 32 I C -1.915 174.244 176.117 0.070 0.000 1.079 32 I CA -1.611 59.755 61.300 0.110 0.000 1.387 32 I CB 0.646 38.663 38.000 0.028 0.000 1.404 32 I HN 0.436 nan 8.210 nan 0.000 0.522 33 P HA 0.158 nan 4.420 nan 0.000 0.276 33 P C -0.639 176.529 177.300 -0.221 0.000 1.264 33 P CA -0.410 62.532 63.100 -0.264 0.000 0.769 33 P CB 0.488 32.096 31.700 -0.154 0.000 0.840 34 L N 4.271 125.335 121.223 -0.265 0.000 2.439 34 L HA 0.127 4.466 4.340 -0.000 0.000 0.269 34 L C 1.684 178.475 176.870 -0.133 0.000 1.179 34 L CA 0.552 55.298 54.840 -0.157 0.000 0.828 34 L CB 0.140 42.130 42.059 -0.114 0.000 1.106 34 L HN 0.324 nan 8.230 nan 0.000 0.467 35 K N 1.121 121.475 120.400 -0.077 0.000 2.057 35 K HA 0.044 4.364 4.320 -0.000 0.000 0.206 35 K C 0.990 177.582 176.600 -0.014 0.000 1.050 35 K CA 1.159 57.419 56.287 -0.046 0.000 0.935 35 K CB -0.056 32.423 32.500 -0.034 0.000 0.715 35 K HN 0.886 nan 8.250 nan 0.000 0.439 36 G N -0.001 108.824 108.800 0.042 0.000 3.187 36 G HA2 0.252 4.212 3.960 -0.000 0.000 0.175 36 G HA3 0.252 4.212 3.960 -0.000 0.000 0.175 36 G C -2.745 172.163 174.900 0.013 0.000 1.112 36 G CA -0.688 44.446 45.100 0.056 0.000 0.821 36 G HN -0.120 nan 8.290 nan 0.000 0.636 37 P HA 0.189 nan 4.420 nan 0.000 0.277 37 P C 0.182 177.500 177.300 0.031 0.000 1.276 37 P CA 0.008 63.124 63.100 0.026 0.000 0.788 37 P CB 1.464 33.095 31.700 -0.116 0.000 1.114 38 E N 0.529 120.769 120.200 0.067 0.000 2.118 38 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 38 E C 1.604 178.216 176.600 0.020 0.000 0.992 38 E CA 1.906 58.332 56.400 0.043 0.000 0.804 38 E CB -0.792 28.939 29.700 0.052 0.000 0.741 38 E HN 0.331 nan 8.360 nan 0.000 0.458 39 E N 0.143 120.357 120.200 0.024 0.000 2.118 39 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 39 E C 1.907 178.494 176.600 -0.022 0.000 0.992 39 E CA 1.519 57.923 56.400 0.006 0.000 0.804 39 E CB -0.493 29.222 29.700 0.026 0.000 0.741 39 E HN 0.427 nan 8.360 nan 0.000 0.458 40 A N 0.827 123.621 122.820 -0.043 0.000 1.874 40 A HA -0.098 4.222 4.320 -0.000 0.000 0.214 40 A C 2.028 179.591 177.584 -0.034 0.000 1.189 40 A CA 1.203 53.204 52.037 -0.059 0.000 0.615 40 A CB -0.279 18.663 19.000 -0.096 0.000 0.830 40 A HN 0.084 nan 8.150 nan 0.000 0.443 41 R N -0.083 120.403 120.500 -0.023 0.000 2.105 41 R HA -0.141 4.198 4.340 -0.000 0.000 0.239 41 R C 2.215 178.511 176.300 -0.007 0.000 1.135 41 R CA 1.582 57.674 56.100 -0.012 0.000 0.967 41 R CB -0.350 29.948 30.300 -0.003 0.000 0.861 41 R HN 0.583 nan 8.270 nan 0.000 0.442 42 K N 1.475 121.872 120.400 -0.006 0.000 2.281 42 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 42 K C 0.861 177.457 176.600 -0.007 0.000 1.046 42 K CA 1.404 57.689 56.287 -0.004 0.000 0.938 42 K CB 0.214 32.713 32.500 -0.003 0.000 0.737 42 K HN 0.066 nan 8.250 nan 0.000 0.458 43 K N -1.169 119.224 120.400 -0.011 0.000 2.438 43 K HA 0.139 4.459 4.320 -0.000 0.000 0.205 43 K C 0.285 176.880 176.600 -0.008 0.000 1.033 43 K CA 0.394 56.675 56.287 -0.011 0.000 1.089 43 K CB 1.294 33.783 32.500 -0.019 0.000 0.857 43 K HN 0.314 nan 8.250 nan 0.000 0.522 44 G N 2.158 110.955 108.800 -0.005 0.000 2.168 44 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 44 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 44 G C 0.141 175.046 174.900 0.007 0.000 0.997 44 G CA 0.051 45.153 45.100 0.003 0.000 0.708 44 G HN 0.306 nan 8.290 nan 0.000 0.520 45 I N 0.886 121.454 120.570 -0.005 0.000 2.416 45 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 45 I C 0.985 177.100 176.117 -0.002 0.000 1.051 45 I CA -0.269 61.033 61.300 0.003 0.000 1.375 45 I CB 0.621 38.605 38.000 -0.027 0.000 1.407 45 I HN 0.033 nan 8.210 nan 0.000 0.516 46 R N 6.249 126.774 120.500 0.042 0.000 2.294 46 R HA 0.578 4.918 4.340 -0.000 0.000 0.319 46 R C -1.222 175.066 176.300 -0.020 0.000 0.984 46 R CA -1.012 55.079 56.100 -0.015 0.000 0.861 46 R CB 1.476 31.809 30.300 0.056 0.000 1.104 46 R HN 0.343 nan 8.270 nan 0.000 0.451 47 L N 3.529 124.644 121.223 -0.181 0.000 2.325 47 L HA 0.451 4.790 4.340 -0.000 0.000 0.278 47 L C -0.869 175.807 176.870 -0.325 0.000 1.023 47 L CA -0.503 54.262 54.840 -0.126 0.000 0.811 47 L CB 0.809 42.796 42.059 -0.121 0.000 1.249 47 L HN 0.443 nan 8.230 nan 0.000 0.431 48 Y N 0.912 121.206 120.300 -0.010 0.000 2.406 48 Y HA 0.708 5.258 4.550 -0.000 0.000 0.340 48 Y C -0.028 175.864 175.900 -0.013 0.000 0.975 48 Y CA -1.076 57.022 58.100 -0.004 0.000 1.056 48 Y CB 2.027 40.493 38.460 0.011 0.000 1.210 48 Y HN 0.592 nan 8.280 nan 0.000 0.448 49 A N 3.070 125.962 122.820 0.119 0.000 2.258 49 A HA 0.594 4.914 4.320 -0.000 0.000 0.316 49 A C -0.623 177.042 177.584 0.134 0.000 1.279 49 A CA -0.907 51.176 52.037 0.077 0.000 0.876 49 A CB 0.497 19.482 19.000 -0.024 0.000 1.170 49 A HN 0.543 nan 8.150 nan 0.000 0.520 50 K N 2.487 122.984 120.400 0.161 0.000 2.262 50 K HA 0.144 4.464 4.320 -0.000 0.000 0.288 50 K C -0.915 175.845 176.600 0.268 0.000 1.090 50 K CA -0.183 56.225 56.287 0.201 0.000 0.918 50 K CB -0.263 32.356 32.500 0.199 0.000 1.139 50 K HN 0.520 nan 8.250 nan 0.000 0.462 51 Y N 4.646 125.014 120.300 0.114 0.000 2.532 51 Y HA 0.078 4.628 4.550 -0.000 0.000 0.337 51 Y C 0.358 176.339 175.900 0.134 0.000 1.274 51 Y CA -0.348 57.819 58.100 0.112 0.000 1.817 51 Y CB 0.011 38.532 38.460 0.102 0.000 1.769 51 Y HN 0.670 nan 8.280 nan 0.000 0.447 52 E N 1.739 122.112 120.200 0.288 0.000 2.478 52 E HA -0.064 4.286 4.350 -0.000 0.000 0.198 52 E C 1.971 178.642 176.600 0.118 0.000 1.046 52 E CA 0.636 57.157 56.400 0.202 0.000 0.870 52 E CB 0.024 29.895 29.700 0.285 0.000 0.818 52 E HN 0.852 nan 8.360 nan 0.000 0.527 53 G N 0.504 109.324 108.800 0.033 0.000 2.679 53 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.212 53 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.212 53 G C 1.289 176.115 174.900 -0.122 0.000 1.137 53 G CA -0.069 45.024 45.100 -0.012 0.000 0.787 53 G HN 0.200 nan 8.290 nan 0.000 0.534 54 L N 0.596 121.671 121.223 -0.245 0.000 2.685 54 L HA 0.215 4.555 4.340 -0.000 0.000 0.233 54 L C 0.539 177.374 176.870 -0.058 0.000 1.173 54 L CA -0.414 54.318 54.840 -0.180 0.000 0.961 54 L CB -0.327 41.604 42.059 -0.214 0.000 1.217 54 L HN 0.074 nan 8.230 nan 0.000 0.478 55 N N 0.825 119.518 118.700 -0.012 0.000 2.424 55 N HA 0.123 4.863 4.740 -0.000 0.000 0.257 55 N C -1.522 173.995 175.510 0.011 0.000 1.250 55 N CA -1.158 51.908 53.050 0.028 0.000 0.946 55 N CB 1.233 39.758 38.487 0.062 0.000 1.175 55 N HN -0.218 nan 8.380 nan 0.000 0.477 56 P HA -0.179 nan 4.420 nan 0.000 0.217 56 P C 1.030 178.325 177.300 -0.007 0.000 1.158 56 P CA 2.178 65.274 63.100 -0.006 0.000 0.887 56 P CB 0.060 31.744 31.700 -0.026 0.000 0.792 57 T N -6.354 108.210 114.554 0.018 0.000 3.069 57 T HA 0.422 4.772 4.350 -0.000 0.000 0.252 57 T C 1.293 176.005 174.700 0.020 0.000 1.053 57 T CA 0.341 62.456 62.100 0.026 0.000 0.964 57 T CB -0.393 68.495 68.868 0.034 0.000 1.005 57 T HN 0.271 nan 8.240 nan 0.000 0.532 58 G N 0.847 109.653 108.800 0.010 0.000 2.141 58 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.231 58 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.231 58 G C 0.097 175.033 174.900 0.060 0.000 0.984 58 G CA 0.230 45.344 45.100 0.023 0.000 0.660 58 G HN 1.622 nan 8.290 nan 0.000 0.525 59 S N -1.172 114.554 115.700 0.044 0.000 2.570 59 S HA 0.655 5.124 4.470 -0.000 0.000 0.270 59 S C 0.770 175.391 174.600 0.034 0.000 1.149 59 S CA 0.047 58.284 58.200 0.063 0.000 0.837 59 S CB 0.663 63.852 63.200 -0.018 0.000 1.124 59 S HN 1.406 nan 8.310 nan 0.000 0.465 60 F N 1.227 121.212 119.950 0.059 0.000 2.333 60 F HA 0.204 4.730 4.527 -0.000 0.000 0.300 60 F C 1.694 177.509 175.800 0.025 0.000 1.083 60 F CA 0.845 58.876 58.000 0.051 0.000 1.395 60 F CB -0.593 38.452 39.000 0.076 0.000 1.056 60 F HN 0.580 nan 8.300 nan 0.000 0.529 61 K N 0.609 120.448 120.400 -0.936 0.000 2.281 61 K HA -0.163 4.157 4.320 -0.000 0.000 0.203 61 K C 1.256 177.671 176.600 -0.308 0.000 1.046 61 K CA 1.350 57.211 56.287 -0.711 0.000 0.938 61 K CB -0.449 31.660 32.500 -0.651 0.000 0.737 61 K HN 0.321 nan 8.250 nan 0.000 0.458 62 D N 0.785 121.085 120.400 -0.168 0.000 2.218 62 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 62 D C 1.784 177.969 176.300 -0.192 0.000 0.976 62 D CA 0.941 54.882 54.000 -0.099 0.000 0.853 62 D CB -0.011 40.873 40.800 0.139 0.000 0.939 62 D HN 0.195 nan 8.370 nan 0.000 0.481 63 R N 0.054 120.500 120.500 -0.089 0.000 2.073 63 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 63 R C 2.349 178.580 176.300 -0.114 0.000 1.134 63 R CA 1.407 57.473 56.100 -0.058 0.000 0.952 63 R CB -0.433 29.876 30.300 0.015 0.000 0.850 63 R HN 0.185 nan 8.270 nan 0.000 0.433 64 G N 0.074 108.799 108.800 -0.125 0.000 2.453 64 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.215 64 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.215 64 G C 1.283 176.066 174.900 -0.195 0.000 1.147 64 G CA 0.072 45.104 45.100 -0.114 0.000 0.802 64 G HN 0.092 nan 8.290 nan 0.000 0.535 65 M N 0.976 120.377 119.600 -0.332 0.000 2.159 65 M HA 0.018 4.498 4.480 -0.000 0.000 0.263 65 M C 2.590 178.499 176.300 -0.652 0.000 1.063 65 M CA 1.731 56.747 55.300 -0.474 0.000 1.110 65 M CB -0.781 31.469 32.600 -0.584 0.000 1.374 65 M HN 0.219 nan 8.290 nan 0.000 0.411 66 T N -0.515 113.556 114.554 -0.806 0.000 2.720 66 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 66 T C 1.670 176.247 174.700 -0.205 0.000 1.037 66 T CA 1.722 63.518 62.100 -0.506 0.000 1.144 66 T CB -0.266 68.477 68.868 -0.208 0.000 0.864 66 T HN 0.337 nan 8.240 nan 0.000 0.444 67 L N 1.016 122.142 121.223 -0.163 0.000 2.072 67 L HA 0.356 4.696 4.340 -0.000 0.000 0.205 67 L C 2.712 179.515 176.870 -0.112 0.000 1.079 67 L CA 1.934 56.711 54.840 -0.105 0.000 0.752 67 L CB -1.207 40.820 42.059 -0.054 0.000 0.906 67 L HN 0.291 nan 8.230 nan 0.000 0.436 68 A N -1.145 121.634 122.820 -0.068 0.000 1.902 68 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 68 A C 2.227 179.793 177.584 -0.030 0.000 1.181 68 A CA 2.050 54.089 52.037 0.003 0.000 0.623 68 A CB -1.003 18.001 19.000 0.006 0.000 0.818 68 A HN 0.295 nan 8.150 nan 0.000 0.443 69 V N -0.419 119.455 119.914 -0.067 0.000 2.453 69 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 69 V C 2.730 178.813 176.094 -0.019 0.000 1.048 69 V CA 2.053 64.340 62.300 -0.022 0.000 1.049 69 V CB -0.582 31.251 31.823 0.016 0.000 0.672 69 V HN 0.542 nan 8.190 nan 0.000 0.457 70 S N -0.219 115.455 115.700 -0.043 0.000 2.356 70 S HA -0.170 4.299 4.470 -0.000 0.000 0.223 70 S C 2.066 176.621 174.600 -0.075 0.000 1.032 70 S CA 1.187 59.361 58.200 -0.043 0.000 1.005 70 S CB -0.236 62.935 63.200 -0.049 0.000 0.867 70 S HN 0.443 nan 8.310 nan 0.000 0.449 71 K N 1.735 122.049 120.400 -0.144 0.000 2.097 71 K HA 0.153 4.473 4.320 -0.000 0.000 0.205 71 K C 2.286 178.845 176.600 -0.069 0.000 1.050 71 K CA 1.068 57.238 56.287 -0.196 0.000 0.938 71 K CB -0.796 31.373 32.500 -0.552 0.000 0.718 71 K HN 0.350 nan 8.250 nan 0.000 0.442 72 A N 1.136 123.942 122.820 -0.024 0.000 1.883 72 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 72 A C 2.489 180.079 177.584 0.010 0.000 1.186 72 A CA 1.743 53.790 52.037 0.016 0.000 0.624 72 A CB -0.723 18.292 19.000 0.025 0.000 0.822 72 A HN 0.062 nan 8.150 nan 0.000 0.444 73 V N 0.058 119.972 119.914 0.001 0.000 2.515 73 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 73 V C 2.460 178.554 176.094 -0.001 0.000 1.058 73 V CA 2.136 64.439 62.300 0.004 0.000 1.064 73 V CB -0.688 31.139 31.823 0.006 0.000 0.675 73 V HN 0.764 nan 8.190 nan 0.000 0.461 74 E N 0.533 120.725 120.200 -0.013 0.000 2.160 74 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 74 E C 2.022 178.621 176.600 -0.002 0.000 0.991 74 E CA 1.294 57.686 56.400 -0.014 0.000 0.810 74 E CB -0.274 29.407 29.700 -0.032 0.000 0.742 74 E HN 0.604 nan 8.360 nan 0.000 0.466 75 G N -0.797 108.006 108.800 0.005 0.000 3.141 75 G HA2 0.188 4.147 3.960 -0.000 0.000 0.218 75 G HA3 0.188 4.147 3.960 -0.000 0.000 0.218 75 G C 0.898 175.809 174.900 0.017 0.000 1.170 75 G CA 0.187 45.296 45.100 0.015 0.000 0.769 75 G HN 0.448 nan 8.290 nan 0.000 0.546 76 G N -0.804 108.005 108.800 0.015 0.000 2.147 76 G HA2 0.084 4.044 3.960 -0.000 0.000 0.244 76 G HA3 0.084 4.044 3.960 -0.000 0.000 0.244 76 G C 0.601 175.516 174.900 0.024 0.000 1.005 76 G CA 0.214 45.324 45.100 0.017 0.000 0.713 76 G HN 1.396 nan 8.290 nan 0.000 0.515 77 A N -0.482 122.354 122.820 0.026 0.000 2.540 77 A HA 0.515 4.835 4.320 -0.000 0.000 0.239 77 A C 1.324 178.926 177.584 0.031 0.000 1.061 77 A CA 0.922 52.979 52.037 0.034 0.000 0.758 77 A CB 0.325 19.345 19.000 0.034 0.000 0.991 77 A HN 0.365 nan 8.150 nan 0.000 0.502 78 Q N -0.060 119.762 119.800 0.037 0.000 2.356 78 Q HA 0.389 4.729 4.340 -0.000 0.000 0.205 78 Q C 0.325 176.340 176.000 0.025 0.000 0.901 78 Q CA 1.075 56.897 55.803 0.031 0.000 0.938 78 Q CB 0.379 29.140 28.738 0.038 0.000 1.081 78 Q HN 1.000 nan 8.270 nan 0.000 0.517 79 A N -0.271 122.565 122.820 0.028 0.000 2.544 79 A HA 0.597 4.917 4.320 -0.000 0.000 0.291 79 A C -1.256 176.343 177.584 0.025 0.000 1.055 79 A CA -0.435 51.614 52.037 0.020 0.000 0.651 79 A CB 0.745 19.750 19.000 0.009 0.000 1.296 79 A HN 0.025 nan 8.150 nan 0.000 0.431 80 V N -2.675 117.251 119.914 0.020 0.000 2.914 80 V HA 1.047 5.166 4.120 -0.000 0.000 0.314 80 V C -0.040 176.062 176.094 0.014 0.000 1.084 80 V CA -0.237 62.076 62.300 0.021 0.000 0.963 80 V CB 1.161 32.997 31.823 0.020 0.000 1.025 80 V HN 2.576 nan 8.190 nan 0.000 0.432 81 A N 1.650 124.478 122.820 0.013 0.000 2.556 81 A HA 1.012 5.332 4.320 -0.000 0.000 0.294 81 A C -0.424 177.166 177.584 0.009 0.000 1.091 81 A CA -0.040 52.002 52.037 0.007 0.000 0.704 81 A CB 1.608 20.610 19.000 0.003 0.000 1.300 81 A HN 2.562 nan 8.150 nan 0.000 0.406 82 C N -1.202 118.104 119.300 0.009 0.000 3.170 82 C HA 0.879 5.339 4.460 -0.000 0.000 0.319 82 C C 0.191 175.193 174.990 0.020 0.000 1.260 82 C CA -0.042 58.985 59.018 0.015 0.000 1.374 82 C CB 1.130 28.881 27.740 0.019 0.000 1.739 82 C HN 1.998 nan 8.230 nan 0.000 0.479 83 A N 1.996 124.834 122.820 0.031 0.000 3.257 83 A HA 0.778 5.098 4.320 -0.000 0.000 0.308 83 A C 0.278 177.942 177.584 0.134 0.000 1.175 83 A CA 0.443 52.507 52.037 0.045 0.000 1.018 83 A CB -0.865 18.116 19.000 -0.031 0.000 1.088 83 A HN 2.053 nan 8.150 nan 0.000 0.567 84 S N -1.018 114.742 115.700 0.101 0.000 2.565 84 S HA 0.767 5.237 4.470 -0.000 0.000 0.269 84 S C -0.200 174.433 174.600 0.055 0.000 1.153 84 S CA 0.019 58.284 58.200 0.108 0.000 0.835 84 S CB 1.171 64.434 63.200 0.105 0.000 1.122 84 S HN 0.878 nan 8.310 nan 0.000 0.462 85 T N -1.278 113.298 114.554 0.038 0.000 2.876 85 T HA 0.916 5.265 4.350 -0.000 0.000 0.277 85 T C 1.098 175.805 174.700 0.011 0.000 0.997 85 T CA 0.034 62.143 62.100 0.014 0.000 0.966 85 T CB 0.409 69.274 68.868 -0.004 0.000 1.312 85 T HN 2.493 nan 8.240 nan 0.000 0.598 86 G N 1.060 109.862 108.800 0.004 0.000 2.525 86 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.248 86 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.248 86 G C 0.611 175.514 174.900 0.005 0.000 1.238 86 G CA 0.337 45.441 45.100 0.006 0.000 0.926 86 G HN 0.800 nan 8.290 nan 0.000 0.574 87 N N 0.018 118.717 118.700 -0.002 0.000 2.104 87 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 87 N C 2.398 177.879 175.510 -0.050 0.000 1.024 87 N CA 2.274 55.309 53.050 -0.025 0.000 0.853 87 N CB -0.910 37.551 38.487 -0.043 0.000 1.008 87 N HN 0.636 nan 8.380 nan 0.000 0.424 88 T N 1.045 115.570 114.554 -0.047 0.000 2.708 88 T HA -0.043 4.306 4.350 -0.000 0.000 0.266 88 T C 1.998 176.686 174.700 -0.020 0.000 1.037 88 T CA 1.421 63.490 62.100 -0.051 0.000 1.146 88 T CB -0.395 68.457 68.868 -0.026 0.000 0.865 88 T HN 0.362 nan 8.240 nan 0.000 0.435 89 A N 1.523 124.343 122.820 0.001 0.000 1.883 89 A HA 0.101 4.420 4.320 -0.000 0.000 0.217 89 A C 2.651 180.250 177.584 0.024 0.000 1.186 89 A CA 1.972 54.017 52.037 0.014 0.000 0.624 89 A CB -1.183 17.828 19.000 0.018 0.000 0.822 89 A HN 0.510 nan 8.150 nan 0.000 0.444 90 A N -0.970 121.868 122.820 0.029 0.000 1.877 90 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 90 A C 2.507 180.108 177.584 0.029 0.000 1.186 90 A CA 2.259 54.331 52.037 0.058 0.000 0.620 90 A CB -1.017 18.019 19.000 0.060 0.000 0.822 90 A HN 0.561 nan 8.150 nan 0.000 0.443 91 S N -0.527 115.184 115.700 0.019 0.000 2.356 91 S HA -0.041 4.429 4.470 -0.000 0.000 0.223 91 S C 2.233 176.901 174.600 0.114 0.000 1.032 91 S CA 1.608 59.849 58.200 0.067 0.000 1.005 91 S CB -0.537 62.664 63.200 0.001 0.000 0.867 91 S HN 0.838 nan 8.310 nan 0.000 0.449 92 A N 1.452 124.297 122.820 0.041 0.000 1.908 92 A HA 0.078 4.397 4.320 -0.000 0.000 0.218 92 A C 2.459 180.065 177.584 0.037 0.000 1.181 92 A CA 2.091 54.152 52.037 0.041 0.000 0.627 92 A CB -1.427 17.581 19.000 0.013 0.000 0.818 92 A HN 0.766 nan 8.150 nan 0.000 0.445 93 A N -0.276 122.548 122.820 0.007 0.000 1.902 93 A HA 0.160 4.480 4.320 -0.000 0.000 0.217 93 A C 2.525 180.011 177.584 -0.162 0.000 1.181 93 A CA 2.171 54.201 52.037 -0.012 0.000 0.623 93 A CB -1.045 17.994 19.000 0.066 0.000 0.818 93 A HN 1.087 nan 8.150 nan 0.000 0.443 94 A N -1.409 121.164 122.820 -0.412 0.000 1.877 94 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 94 A C 2.101 179.402 177.584 -0.471 0.000 1.186 94 A CA 1.609 53.150 52.037 -0.827 0.000 0.620 94 A CB -0.804 17.685 19.000 -0.850 0.000 0.822 94 A HN 0.587 nan 8.150 nan 0.000 0.443 95 Y N -0.270 119.910 120.300 -0.199 0.000 2.263 95 Y HA 0.028 4.577 4.550 -0.000 0.000 0.292 95 Y C 2.872 178.723 175.900 -0.082 0.000 1.130 95 Y CA 0.768 58.798 58.100 -0.116 0.000 1.179 95 Y CB -0.391 38.017 38.460 -0.087 0.000 0.998 95 Y HN 0.327 nan 8.280 nan 0.000 0.532 96 A N 0.131 122.982 122.820 0.053 0.000 1.902 96 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 96 A C 2.432 180.015 177.584 -0.002 0.000 1.181 96 A CA 1.743 53.797 52.037 0.028 0.000 0.623 96 A CB -1.185 17.828 19.000 0.022 0.000 0.818 96 A HN 0.394 nan 8.150 nan 0.000 0.443 97 A N -0.273 122.525 122.820 -0.036 0.000 1.877 97 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 97 A C 2.244 179.804 177.584 -0.040 0.000 1.186 97 A CA 1.852 53.873 52.037 -0.026 0.000 0.620 97 A CB -0.473 18.520 19.000 -0.011 0.000 0.822 97 A HN 0.541 nan 8.150 nan 0.000 0.443 98 R N -0.536 119.912 120.500 -0.087 0.000 2.115 98 R HA -0.024 4.315 4.340 -0.000 0.000 0.230 98 R C 2.078 178.362 176.300 -0.027 0.000 1.111 98 R CA 1.297 57.350 56.100 -0.077 0.000 0.976 98 R CB -0.316 29.896 30.300 -0.147 0.000 0.870 98 R HN 0.442 nan 8.270 nan 0.000 0.445 99 A N -0.544 122.274 122.820 -0.003 0.000 2.067 99 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 99 A C 1.409 178.998 177.584 0.008 0.000 1.156 99 A CA 0.869 52.915 52.037 0.014 0.000 0.683 99 A CB -0.211 18.809 19.000 0.033 0.000 0.808 99 A HN 0.543 nan 8.150 nan 0.000 0.455 100 G N -0.605 108.197 108.800 0.003 0.000 2.142 100 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.225 100 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.225 100 G C 0.140 175.046 174.900 0.008 0.000 1.015 100 G CA 0.355 45.458 45.100 0.005 0.000 0.716 100 G HN 1.336 nan 8.290 nan 0.000 0.508 101 I N -3.224 117.353 120.570 0.011 0.000 3.264 101 I HA 0.900 5.070 4.170 -0.000 0.000 0.309 101 I C 0.067 176.191 176.117 0.012 0.000 1.099 101 I CA -1.922 59.386 61.300 0.013 0.000 0.989 101 I CB 1.135 39.146 38.000 0.018 0.000 1.250 101 I HN -0.149 nan 8.210 nan 0.000 0.478 102 L N 2.235 123.465 121.223 0.010 0.000 2.375 102 L HA 0.675 5.015 4.340 -0.000 0.000 0.271 102 L C 0.192 177.068 176.870 0.009 0.000 1.107 102 L CA -0.121 54.723 54.840 0.007 0.000 0.806 102 L CB 1.131 43.189 42.059 -0.002 0.000 1.146 102 L HN 0.757 nan 8.230 nan 0.000 0.447 103 A N 4.177 127.003 122.820 0.010 0.000 2.285 103 A HA 0.766 5.086 4.320 -0.000 0.000 0.310 103 A C -0.555 177.032 177.584 0.005 0.000 1.266 103 A CA -0.359 51.686 52.037 0.012 0.000 0.832 103 A CB 0.100 19.112 19.000 0.020 0.000 1.163 103 A HN 0.607 nan 8.150 nan 0.000 0.499 104 I N 2.836 123.406 120.570 -0.001 0.000 2.354 104 I HA 0.391 4.560 4.170 -0.000 0.000 0.292 104 I C -0.685 175.430 176.117 -0.004 0.000 0.989 104 I CA -0.802 60.492 61.300 -0.010 0.000 1.188 104 I CB 1.933 39.917 38.000 -0.025 0.000 1.342 104 I HN 0.282 nan 8.210 nan 0.000 0.457 105 V N 7.295 127.207 119.914 -0.003 0.000 2.350 105 V HA 0.300 4.420 4.120 -0.000 0.000 0.285 105 V C -0.049 176.046 176.094 0.001 0.000 1.014 105 V CA -0.688 61.615 62.300 0.004 0.000 0.831 105 V CB 1.713 33.542 31.823 0.009 0.000 1.000 105 V HN 0.394 nan 8.190 nan 0.000 0.433 106 V N 7.266 127.182 119.914 0.004 0.000 2.350 106 V HA 0.541 4.661 4.120 -0.000 0.000 0.276 106 V C -0.105 176.002 176.094 0.022 0.000 1.028 106 V CA -0.222 62.079 62.300 0.001 0.000 0.860 106 V CB 1.172 32.986 31.823 -0.014 0.000 0.990 106 V HN 0.653 nan 8.190 nan 0.000 0.453 107 L N 6.138 127.376 121.223 0.025 0.000 2.350 107 L HA 0.619 4.959 4.340 -0.000 0.000 0.260 107 L C -2.605 174.295 176.870 0.050 0.000 1.015 107 L CA -2.149 52.722 54.840 0.052 0.000 0.821 107 L CB 2.613 44.695 42.059 0.037 0.000 1.370 107 L HN 0.357 nan 8.230 nan 0.000 0.416 108 P HA 0.047 nan 4.420 nan 0.000 0.271 108 P C 0.153 177.487 177.300 0.057 0.000 1.244 108 P CA -0.161 62.983 63.100 0.074 0.000 0.793 108 P CB 0.610 32.376 31.700 0.110 0.000 0.984 109 A N 1.543 124.396 122.820 0.055 0.000 2.131 109 A HA -0.004 4.315 4.320 -0.000 0.000 0.220 109 A C 1.417 179.043 177.584 0.071 0.000 1.158 109 A CA 1.371 53.440 52.037 0.053 0.000 0.665 109 A CB -1.710 17.319 19.000 0.048 0.000 0.795 109 A HN 0.676 nan 8.150 nan 0.000 0.460 110 G N -0.613 108.236 108.800 0.082 0.000 2.349 110 G HA2 0.206 4.166 3.960 -0.000 0.000 0.232 110 G HA3 0.206 4.166 3.960 -0.000 0.000 0.232 110 G C 0.187 175.165 174.900 0.131 0.000 1.240 110 G CA 0.290 45.462 45.100 0.120 0.000 0.870 110 G HN 0.707 nan 8.290 nan 0.000 0.528 114 L N 2.470 123.622 121.223 -0.118 0.000 2.127 114 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 114 L C 2.302 179.144 176.870 -0.045 0.000 1.089 114 L CA 2.401 57.200 54.840 -0.068 0.000 0.757 114 L CB -0.067 41.976 42.059 -0.026 0.000 0.899 114 L HN 1.026 nan 8.230 nan 0.000 0.434 115 G N -0.467 108.315 108.800 -0.030 0.000 2.462 115 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 115 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 115 G C 1.582 176.472 174.900 -0.018 0.000 1.121 115 G CA 0.696 45.788 45.100 -0.013 0.000 0.758 115 G HN 0.386 nan 8.290 nan 0.000 0.559 116 K N -0.296 120.080 120.400 -0.039 0.000 2.288 116 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 116 K C 1.870 178.455 176.600 -0.026 0.000 1.048 116 K CA 1.230 57.496 56.287 -0.035 0.000 0.956 116 K CB 0.190 32.655 32.500 -0.058 0.000 0.746 116 K HN 0.457 nan 8.250 nan 0.000 0.461 117 V N -5.057 114.839 119.914 -0.031 0.000 3.382 117 V HA 0.371 4.491 4.120 -0.000 0.000 0.296 117 V C 1.550 177.637 176.094 -0.011 0.000 1.529 117 V CA 0.261 62.551 62.300 -0.017 0.000 1.048 117 V CB 0.433 32.242 31.823 -0.025 0.000 0.878 117 V HN 0.025 nan 8.190 nan 0.000 0.442 118 A N 0.647 123.458 122.820 -0.016 0.000 1.908 118 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 118 A C 2.175 179.747 177.584 -0.021 0.000 1.181 118 A CA 2.548 54.574 52.037 -0.019 0.000 0.627 118 A CB -0.515 18.474 19.000 -0.018 0.000 0.818 118 A HN 0.667 nan 8.150 nan 0.000 0.445 119 Q N 0.127 119.924 119.800 -0.004 0.000 2.119 119 Q HA -0.169 4.170 4.340 -0.000 0.000 0.201 119 Q C 2.284 178.322 176.000 0.063 0.000 0.972 119 Q CA 2.115 57.922 55.803 0.007 0.000 0.847 119 Q CB -0.181 28.580 28.738 0.039 0.000 0.903 119 Q HN 0.822 nan 8.270 nan 0.000 0.433 120 S N -0.040 115.701 115.700 0.070 0.000 2.383 120 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 120 S C 1.951 176.594 174.600 0.073 0.000 1.026 120 S CA 0.790 59.050 58.200 0.100 0.000 0.981 120 S CB -0.506 62.727 63.200 0.055 0.000 0.818 120 S HN 0.421 nan 8.310 nan 0.000 0.472 121 L N 0.943 122.179 121.223 0.021 0.000 2.093 121 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 121 L C 2.797 179.652 176.870 -0.025 0.000 1.085 121 L CA 1.069 55.910 54.840 0.001 0.000 0.755 121 L CB -0.624 41.427 42.059 -0.013 0.000 0.904 121 L HN 0.313 nan 8.230 nan 0.000 0.435 122 V N -0.622 119.244 119.914 -0.080 0.000 2.594 122 V HA -0.287 3.832 4.120 -0.000 0.000 0.253 122 V C 2.283 178.259 176.094 -0.196 0.000 1.069 122 V CA 1.689 63.893 62.300 -0.161 0.000 1.082 122 V CB -0.629 31.047 31.823 -0.246 0.000 0.680 122 V HN 0.498 nan 8.190 nan 0.000 0.469 123 H N -0.236 118.820 119.070 -0.022 0.000 2.547 123 H HA 0.251 4.806 4.556 -0.001 0.000 0.266 123 H C 1.791 177.107 175.328 -0.021 0.000 0.988 123 H CA 0.760 56.792 56.048 -0.027 0.000 1.147 123 H CB 0.281 30.025 29.762 -0.030 0.000 1.365 123 H HN 0.583 nan 8.280 nan 0.000 0.589 124 G N 0.503 109.344 108.800 0.068 0.000 2.130 124 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.216 124 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.216 124 G C 0.482 175.404 174.900 0.036 0.000 0.999 124 G CA 0.138 45.261 45.100 0.039 0.000 0.686 124 G HN 0.656 nan 8.290 nan 0.000 0.515 125 A N -0.237 122.610 122.820 0.045 0.000 2.483 125 A HA 0.643 4.962 4.320 -0.000 0.000 0.238 125 A C 0.770 178.361 177.584 0.012 0.000 1.070 125 A CA 0.727 52.782 52.037 0.030 0.000 0.770 125 A CB 0.277 19.299 19.000 0.036 0.000 1.008 125 A HN 0.805 nan 8.150 nan 0.000 0.497 126 R N 2.271 122.773 120.500 0.004 0.000 2.215 126 R HA 0.406 4.745 4.340 -0.000 0.000 0.336 126 R C -0.925 175.370 176.300 -0.008 0.000 0.996 126 R CA -0.565 55.531 56.100 -0.006 0.000 0.847 126 R CB 0.293 30.584 30.300 -0.014 0.000 1.127 126 R HN 0.619 nan 8.270 nan 0.000 0.465 127 I N 5.478 126.044 120.570 -0.008 0.000 2.365 127 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 127 I C -0.131 175.979 176.117 -0.012 0.000 1.004 127 I CA -0.605 60.690 61.300 -0.009 0.000 1.311 127 I CB 1.450 39.444 38.000 -0.009 0.000 1.401 127 I HN 0.325 nan 8.210 nan 0.000 0.491 128 V N 6.991 126.897 119.914 -0.013 0.000 2.407 128 V HA 0.323 4.443 4.120 -0.000 0.000 0.291 128 V C -0.059 176.031 176.094 -0.007 0.000 1.018 128 V CA -0.764 61.527 62.300 -0.015 0.000 0.842 128 V CB 1.528 33.335 31.823 -0.028 0.000 0.996 128 V HN 0.679 nan 8.190 nan 0.000 0.426 129 Q N 3.112 122.911 119.800 -0.001 0.000 2.278 129 Q HA 0.655 4.995 4.340 -0.000 0.000 0.257 129 Q C -0.480 175.525 176.000 0.009 0.000 0.928 129 Q CA -0.564 55.244 55.803 0.008 0.000 0.932 129 Q CB 2.484 31.229 28.738 0.013 0.000 1.221 129 Q HN 0.769 nan 8.270 nan 0.000 0.434 130 V N -0.385 119.537 119.914 0.014 0.000 2.667 130 V HA 0.389 4.508 4.120 -0.000 0.000 0.308 130 V C -0.195 175.912 176.094 0.021 0.000 1.048 130 V CA -0.937 61.370 62.300 0.012 0.000 0.928 130 V CB 1.719 33.545 31.823 0.005 0.000 1.004 130 V HN 0.750 nan 8.190 nan 0.000 0.444 131 E N 3.187 123.399 120.200 0.019 0.000 1.972 131 E HA 0.545 4.895 4.350 -0.000 0.000 0.292 131 E C 0.401 177.015 176.600 0.024 0.000 1.193 131 E CA 0.330 56.744 56.400 0.023 0.000 1.228 131 E CB 0.292 30.003 29.700 0.019 0.000 1.167 131 E HN 1.065 nan 8.360 nan 0.000 0.479 132 G N 1.728 110.546 108.800 0.030 0.000 2.561 132 G HA2 0.140 4.100 3.960 -0.000 0.000 0.310 132 G HA3 0.140 4.100 3.960 -0.000 0.000 0.310 132 G C -1.061 173.869 174.900 0.049 0.000 1.292 132 G CA -0.916 44.203 45.100 0.032 0.000 0.811 132 G HN 0.435 nan 8.290 nan 0.000 0.482 133 N N -1.828 116.906 118.700 0.056 0.000 2.566 133 N HA 0.430 5.169 4.740 -0.000 0.000 0.299 133 N C 1.064 176.651 175.510 0.127 0.000 1.277 133 N CA -0.616 52.492 53.050 0.096 0.000 0.965 133 N CB 1.273 39.819 38.487 0.099 0.000 1.142 133 N HN 0.294 nan 8.380 nan 0.000 0.596 134 F N 0.713 120.674 119.950 0.019 0.000 2.095 134 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 134 F C 1.721 177.532 175.800 0.018 0.000 1.104 134 F CA 1.649 59.660 58.000 0.018 0.000 1.232 134 F CB -0.484 38.529 39.000 0.021 0.000 0.987 134 F HN 0.468 nan 8.300 nan 0.000 0.475 135 D N 0.285 120.638 120.400 -0.077 0.000 2.104 135 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 135 D C 1.822 178.022 176.300 -0.167 0.000 0.994 135 D CA 1.692 55.584 54.000 -0.179 0.000 0.830 135 D CB -0.544 40.238 40.800 -0.029 0.000 0.959 135 D HN 0.340 nan 8.370 nan 0.000 0.452 136 D N 0.937 121.289 120.400 -0.080 0.000 2.104 136 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 136 D C 2.088 178.336 176.300 -0.086 0.000 0.994 136 D CA 1.386 55.352 54.000 -0.058 0.000 0.830 136 D CB -0.406 40.384 40.800 -0.017 0.000 0.959 136 D HN 0.150 nan 8.370 nan 0.000 0.452 137 A N 0.543 123.300 122.820 -0.106 0.000 1.877 137 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 137 A C 2.203 179.685 177.584 -0.170 0.000 1.186 137 A CA 1.115 53.089 52.037 -0.105 0.000 0.620 137 A CB -0.828 18.135 19.000 -0.061 0.000 0.822 137 A HN 0.225 nan 8.150 nan 0.000 0.443 138 L N -0.222 120.801 121.223 -0.332 0.000 1.994 138 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 138 L C 2.569 179.335 176.870 -0.174 0.000 1.071 138 L CA 2.407 57.049 54.840 -0.330 0.000 0.745 138 L CB -0.554 41.171 42.059 -0.557 0.000 0.892 138 L HN 0.483 nan 8.230 nan 0.000 0.431 139 R N -0.666 119.744 120.500 -0.150 0.000 2.083 139 R HA -0.172 4.167 4.340 -0.000 0.000 0.237 139 R C 2.304 178.575 176.300 -0.049 0.000 1.137 139 R CA 1.950 58.001 56.100 -0.082 0.000 0.951 139 R CB -0.422 29.839 30.300 -0.065 0.000 0.851 139 R HN 0.427 nan 8.270 nan 0.000 0.434 140 L N -0.120 121.074 121.223 -0.048 0.000 2.083 140 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 140 L C 2.395 179.258 176.870 -0.011 0.000 1.083 140 L CA 1.597 56.426 54.840 -0.019 0.000 0.752 140 L CB -0.444 41.602 42.059 -0.021 0.000 0.899 140 L HN 0.267 nan 8.230 nan 0.000 0.433 141 T N -1.003 113.532 114.554 -0.033 0.000 2.821 141 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 141 T C 1.885 176.584 174.700 -0.001 0.000 1.046 141 T CA 1.145 63.233 62.100 -0.020 0.000 1.139 141 T CB -0.107 68.739 68.868 -0.036 0.000 0.871 141 T HN 0.400 nan 8.240 nan 0.000 0.454 142 Q N 0.813 120.605 119.800 -0.013 0.000 2.046 142 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 142 Q C 2.425 178.438 176.000 0.022 0.000 0.975 142 Q CA 1.124 56.926 55.803 -0.001 0.000 0.836 142 Q CB -0.148 28.580 28.738 -0.017 0.000 0.896 142 Q HN 0.450 nan 8.270 nan 0.000 0.428 143 K N 0.473 120.888 120.400 0.026 0.000 2.097 143 K HA -0.153 4.166 4.320 -0.000 0.000 0.206 143 K C 2.089 178.755 176.600 0.110 0.000 1.049 143 K CA 0.768 57.084 56.287 0.049 0.000 0.933 143 K CB -0.173 32.354 32.500 0.045 0.000 0.717 143 K HN 0.066 nan 8.250 nan 0.000 0.442 144 L N 1.437 122.737 121.223 0.128 0.000 2.012 144 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 144 L C 2.308 179.324 176.870 0.244 0.000 1.073 144 L CA 2.201 57.176 54.840 0.226 0.000 0.748 144 L CB -0.899 41.208 42.059 0.079 0.000 0.891 144 L HN 0.288 nan 8.230 nan 0.000 0.431 145 T N -4.186 110.441 114.554 0.122 0.000 3.085 145 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 145 T C 1.637 176.381 174.700 0.073 0.000 1.127 145 T CA 1.022 63.180 62.100 0.096 0.000 1.103 145 T CB -0.189 68.711 68.868 0.054 0.000 0.921 145 T HN 0.389 nan 8.240 nan 0.000 0.510 146 E N 1.351 121.586 120.200 0.059 0.000 2.216 146 E HA 0.374 4.724 4.350 -0.000 0.000 0.192 146 E C 2.078 178.662 176.600 -0.027 0.000 0.973 146 E CA 0.815 57.224 56.400 0.015 0.000 0.851 146 E CB -0.463 29.239 29.700 0.004 0.000 0.804 146 E HN 0.539 nan 8.360 nan 0.000 0.477 147 A N -0.637 122.157 122.820 -0.043 0.000 1.956 147 A HA 0.265 4.585 4.320 -0.000 0.000 0.212 147 A C 0.317 177.628 177.584 -0.455 0.000 1.188 147 A CA 0.186 52.057 52.037 -0.277 0.000 0.675 147 A CB -0.047 18.710 19.000 -0.404 0.000 0.845 147 A HN 0.165 nan 8.150 nan 0.000 0.455 148 F N -0.469 119.481 119.950 -0.001 0.000 2.497 148 F HA 0.444 4.971 4.527 -0.001 0.000 0.331 148 F C -1.942 173.860 175.800 0.003 0.000 1.060 148 F CA -2.570 55.430 58.000 0.001 0.000 0.989 148 F CB 0.851 39.852 39.000 0.001 0.000 1.245 148 F HN -0.112 nan 8.300 nan 0.000 0.486 149 P HA 0.091 nan 4.420 nan 0.000 0.231 149 P C -0.927 176.434 177.300 0.102 0.000 1.756 149 P CA 0.464 63.628 63.100 0.107 0.000 0.990 149 P CB -0.133 31.618 31.700 0.085 0.000 1.973 150 V N 1.175 121.154 119.914 0.108 0.000 2.588 150 V HA 0.612 4.732 4.120 -0.000 0.000 0.304 150 V C 0.271 176.402 176.094 0.062 0.000 1.042 150 V CA -1.158 61.189 62.300 0.078 0.000 0.877 150 V CB 2.036 33.906 31.823 0.079 0.000 0.996 150 V HN 0.329 nan 8.190 nan 0.000 0.425 151 A N 4.742 127.590 122.820 0.047 0.000 2.301 151 A HA 0.712 5.032 4.320 -0.000 0.000 0.298 151 A C -0.454 177.150 177.584 0.034 0.000 1.185 151 A CA -0.417 51.646 52.037 0.044 0.000 0.830 151 A CB 0.620 19.648 19.000 0.047 0.000 1.112 151 A HN 0.909 nan 8.150 nan 0.000 0.508 152 L N 4.256 125.497 121.223 0.030 0.000 2.325 152 L HA 0.347 4.687 4.340 -0.000 0.000 0.284 152 L C 0.277 177.157 176.870 0.017 0.000 1.089 152 L CA -0.379 54.474 54.840 0.020 0.000 0.836 152 L CB 1.065 43.133 42.059 0.015 0.000 1.184 152 L HN 0.644 nan 8.230 nan 0.000 0.444 153 V N 1.628 121.550 119.914 0.012 0.000 2.908 153 V HA 0.259 4.378 4.120 -0.000 0.000 0.369 153 V C 0.291 176.385 176.094 0.000 0.000 1.259 153 V CA -0.832 61.470 62.300 0.004 0.000 1.406 153 V CB -0.565 31.255 31.823 -0.006 0.000 1.475 153 V HN 0.820 nan 8.190 nan 0.000 0.587 154 N N 0.676 119.381 118.700 0.009 0.000 2.405 154 N HA 0.176 4.916 4.740 -0.000 0.000 0.269 154 N C 1.526 177.049 175.510 0.022 0.000 1.249 154 N CA 0.146 53.208 53.050 0.020 0.000 0.974 154 N CB 0.741 39.245 38.487 0.029 0.000 1.204 154 N HN 0.332 nan 8.380 nan 0.000 0.565 155 S N -1.383 114.341 115.700 0.040 0.000 2.420 155 S HA -0.187 4.283 4.470 -0.000 0.000 0.237 155 S C 1.530 176.157 174.600 0.044 0.000 1.023 155 S CA 1.419 59.650 58.200 0.053 0.000 0.991 155 S CB -1.139 62.106 63.200 0.076 0.000 0.792 155 S HN 0.620 nan 8.310 nan 0.000 0.488 156 V N -0.855 119.079 119.914 0.033 0.000 3.647 156 V HA 0.284 4.404 4.120 -0.000 0.000 0.279 156 V C 0.611 176.701 176.094 -0.007 0.000 1.314 156 V CA -0.361 61.952 62.300 0.021 0.000 1.125 156 V CB -1.293 30.545 31.823 0.026 0.000 0.907 156 V HN 0.451 nan 8.190 nan 0.000 0.434 157 N N 3.227 121.920 118.700 -0.011 0.000 2.411 157 N HA 0.066 4.806 4.740 -0.000 0.000 0.265 157 N C -0.896 174.570 175.510 -0.073 0.000 1.266 157 N CA -0.772 52.255 53.050 -0.039 0.000 0.889 157 N CB 1.697 40.178 38.487 -0.011 0.000 1.069 157 N HN 0.218 nan 8.380 nan 0.000 0.476 158 P HA -0.166 nan 4.420 nan 0.000 0.217 158 P C 0.668 177.870 177.300 -0.165 0.000 1.148 158 P CA 1.483 64.466 63.100 -0.195 0.000 0.828 158 P CB 0.073 31.597 31.700 -0.294 0.000 0.783 159 H N -0.408 118.654 119.070 -0.013 0.000 2.462 159 H HA 0.107 4.662 4.556 -0.000 0.000 0.292 159 H C 2.293 177.597 175.328 -0.040 0.000 1.049 159 H CA 0.797 56.830 56.048 -0.025 0.000 1.334 159 H CB -0.346 29.400 29.762 -0.026 0.000 1.404 159 H HN 0.189 nan 8.280 nan 0.000 0.544 160 R N 0.287 120.821 120.500 0.057 0.000 2.092 160 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 160 R C 2.432 178.739 176.300 0.012 0.000 1.119 160 R CA 0.623 56.729 56.100 0.010 0.000 0.970 160 R CB -0.099 30.199 30.300 -0.004 0.000 0.864 160 R HN 0.224 nan 8.270 nan 0.000 0.440 161 L N 0.592 121.821 121.223 0.011 0.000 2.056 161 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 161 L C 2.367 179.219 176.870 -0.030 0.000 1.078 161 L CA 1.257 56.100 54.840 0.005 0.000 0.749 161 L CB -0.416 41.645 42.059 0.004 0.000 0.901 161 L HN 0.183 nan 8.230 nan 0.000 0.433 162 E N 0.231 120.422 120.200 -0.016 0.000 2.077 162 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 162 E C 2.189 178.740 176.600 -0.082 0.000 0.989 162 E CA 1.340 57.719 56.400 -0.035 0.000 0.800 162 E CB -0.249 29.476 29.700 0.042 0.000 0.746 162 E HN 0.564 nan 8.360 nan 0.000 0.452 163 G N 1.260 110.034 108.800 -0.044 0.000 2.402 163 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 163 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 163 G C 1.471 176.302 174.900 -0.115 0.000 1.162 163 G CA 0.416 45.476 45.100 -0.067 0.000 0.777 163 G HN 0.230 nan 8.290 nan 0.000 0.539 164 Q N 0.325 120.077 119.800 -0.080 0.000 2.291 164 Q HA -0.063 4.277 4.340 -0.000 0.000 0.205 164 Q C 2.431 178.278 176.000 -0.255 0.000 0.970 164 Q CA 1.240 57.006 55.803 -0.061 0.000 0.876 164 Q CB -0.107 28.686 28.738 0.092 0.000 0.935 164 Q HN 0.700 nan 8.270 nan 0.000 0.455 165 K N 0.628 120.813 120.400 -0.359 0.000 2.283 165 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 165 K C 1.762 177.708 176.600 -1.091 0.000 1.048 165 K CA 1.681 57.590 56.287 -0.631 0.000 0.948 165 K CB -0.325 31.831 32.500 -0.574 0.000 0.742 165 K HN 0.150 nan 8.250 nan 0.000 0.458 166 T N -0.082 113.922 114.554 -0.916 0.000 2.977 166 T HA -0.130 4.219 4.350 -0.000 0.000 0.271 166 T C 1.870 176.161 174.700 -0.682 0.000 1.105 166 T CA 0.871 62.368 62.100 -1.005 0.000 1.116 166 T CB -0.330 68.300 68.868 -0.396 0.000 0.878 166 T HN 0.322 nan 8.240 nan 0.000 0.509 167 L N 0.702 121.595 121.223 -0.549 0.000 2.046 167 L HA 0.018 4.357 4.340 -0.000 0.000 0.208 167 L C 2.949 179.550 176.870 -0.449 0.000 1.077 167 L CA 1.579 56.186 54.840 -0.388 0.000 0.747 167 L CB -0.759 41.047 42.059 -0.421 0.000 0.896 167 L HN 0.380 nan 8.230 nan 0.000 0.432 168 A N -0.214 122.153 122.820 -0.754 0.000 1.902 168 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 168 A C 2.102 179.337 177.584 -0.581 0.000 1.181 168 A CA 1.708 53.226 52.037 -0.866 0.000 0.623 168 A CB -1.106 17.032 19.000 -1.438 0.000 0.818 168 A HN 0.539 nan 8.150 nan 0.000 0.443 169 F N -0.011 119.413 119.950 -0.876 0.000 2.095 169 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 169 F C 2.613 178.166 175.800 -0.412 0.000 1.104 169 F CA 1.330 58.644 58.000 -1.144 0.000 1.232 169 F CB -0.306 37.783 39.000 -1.518 0.000 0.987 169 F HN 0.324 nan 8.300 nan 0.000 0.475 170 E N 0.188 120.374 120.200 -0.023 0.000 2.110 170 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 170 E C 2.232 178.886 176.600 0.090 0.000 0.988 170 E CA 1.186 57.660 56.400 0.123 0.000 0.804 170 E CB -0.215 29.554 29.700 0.114 0.000 0.745 170 E HN 0.190 nan 8.360 nan 0.000 0.458 171 V N 0.859 120.798 119.914 0.043 0.000 2.295 171 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 171 V C 2.319 178.478 176.094 0.109 0.000 1.049 171 V CA 1.344 63.692 62.300 0.080 0.000 1.024 171 V CB -0.313 31.597 31.823 0.145 0.000 0.648 171 V HN 0.136 nan 8.190 nan 0.000 0.447 172 V N 0.095 120.107 119.914 0.164 0.000 2.358 172 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 172 V C 2.280 178.505 176.094 0.218 0.000 1.047 172 V CA 2.068 64.514 62.300 0.244 0.000 1.035 172 V CB -0.726 31.358 31.823 0.434 0.000 0.658 172 V HN 0.541 nan 8.190 nan 0.000 0.452 173 D N -0.245 120.308 120.400 0.255 0.000 2.123 173 D HA -0.200 4.439 4.640 -0.000 0.000 0.196 173 D C 2.190 178.562 176.300 0.121 0.000 0.992 173 D CA 1.590 55.718 54.000 0.213 0.000 0.833 173 D CB -0.043 40.904 40.800 0.245 0.000 0.954 173 D HN 0.572 nan 8.370 nan 0.000 0.455 174 E N -0.314 119.943 120.200 0.095 0.000 2.086 174 E HA 0.013 4.362 4.350 -0.000 0.000 0.190 174 E C 2.198 178.803 176.600 0.009 0.000 0.975 174 E CA 0.128 56.559 56.400 0.052 0.000 0.813 174 E CB 0.137 29.865 29.700 0.047 0.000 0.768 174 E HN 0.178 nan 8.360 nan 0.000 0.457 175 L N -0.919 120.293 121.223 -0.018 0.000 2.240 175 L HA 0.101 4.441 4.340 -0.000 0.000 0.211 175 L C 1.696 178.557 176.870 -0.015 0.000 1.106 175 L CA 0.781 55.577 54.840 -0.073 0.000 0.793 175 L CB 0.046 42.025 42.059 -0.133 0.000 0.927 175 L HN 0.469 nan 8.230 nan 0.000 0.446 176 G N -0.346 108.470 108.800 0.026 0.000 2.175 176 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 176 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 176 G C -0.119 174.800 174.900 0.033 0.000 0.982 176 G CA 0.289 45.407 45.100 0.030 0.000 0.641 176 G HN 0.401 nan 8.290 nan 0.000 0.527 177 D N -1.169 119.257 120.400 0.043 0.000 2.764 177 D HA 0.643 5.282 4.640 -0.000 0.000 0.293 177 D C 0.024 176.368 176.300 0.075 0.000 1.287 177 D CA 0.573 54.601 54.000 0.047 0.000 0.768 177 D CB 0.575 41.372 40.800 -0.006 0.000 1.288 177 D HN 0.953 nan 8.370 nan 0.000 0.426 178 A N 1.153 124.027 122.820 0.090 0.000 2.351 178 A HA 0.654 4.974 4.320 -0.000 0.000 0.257 178 A C -2.245 175.302 177.584 -0.061 0.000 1.087 178 A CA -0.757 51.350 52.037 0.118 0.000 0.798 178 A CB 0.145 19.201 19.000 0.094 0.000 1.033 178 A HN 0.404 nan 8.150 nan 0.000 0.488 179 P HA 0.138 nan 4.420 nan 0.000 0.276 179 P C 0.158 177.350 177.300 -0.180 0.000 1.252 179 P CA -0.120 62.925 63.100 -0.092 0.000 0.802 179 P CB 0.505 32.215 31.700 0.015 0.000 1.035 180 H N -0.157 118.888 119.070 -0.042 0.000 2.389 180 H HA -0.030 4.525 4.556 -0.000 0.000 0.299 180 H C 0.153 175.231 175.328 -0.416 0.000 1.081 180 H CA 1.643 57.549 56.048 -0.236 0.000 1.345 180 H CB -0.066 29.565 29.762 -0.218 0.000 1.393 180 H HN 0.456 nan 8.280 nan 0.000 0.520 181 Y N -1.252 119.122 120.300 0.124 0.000 2.553 181 Y HA 0.376 4.926 4.550 -0.001 0.000 0.347 181 Y C -0.475 175.490 175.900 0.108 0.000 1.019 181 Y CA -0.939 57.214 58.100 0.088 0.000 1.032 181 Y CB 1.955 40.471 38.460 0.092 0.000 1.284 181 Y HN 0.008 nan 8.280 nan 0.000 0.466 182 H N 0.916 120.106 119.070 0.200 0.000 3.013 182 H HA 0.775 5.330 4.556 -0.001 0.000 0.326 182 H C -1.377 174.040 175.328 0.148 0.000 0.973 182 H CA -0.656 55.503 56.048 0.186 0.000 1.369 182 H CB 0.804 30.698 29.762 0.219 0.000 1.598 182 H HN 0.896 nan 8.280 nan 0.000 0.518 183 A N 5.338 128.394 122.820 0.392 0.000 2.312 183 A HA 0.746 5.066 4.320 -0.000 0.000 0.328 183 A C -0.948 176.807 177.584 0.284 0.000 1.158 183 A CA -0.562 51.670 52.037 0.326 0.000 0.821 183 A CB 0.537 19.744 19.000 0.345 0.000 1.170 183 A HN 0.711 nan 8.150 nan 0.000 0.490 184 L N -1.068 120.252 121.223 0.162 0.000 2.775 184 L HA 0.775 5.115 4.340 -0.000 0.000 0.263 184 L C -3.248 173.639 176.870 0.028 0.000 1.017 184 L CA -2.297 52.560 54.840 0.028 0.000 0.891 184 L CB 1.798 43.709 42.059 -0.246 0.000 1.482 184 L HN 0.333 nan 8.230 nan 0.000 0.410 185 P HA 0.397 nan 4.420 nan 0.000 0.276 185 P C -1.228 176.027 177.300 -0.074 0.000 1.244 185 P CA -0.388 62.717 63.100 0.008 0.000 0.801 185 P CB 1.448 33.157 31.700 0.015 0.000 1.006 186 V N 1.667 121.546 119.914 -0.058 0.000 2.447 186 V HA 0.525 4.645 4.120 -0.000 0.000 0.292 186 V C 0.784 176.839 176.094 -0.064 0.000 1.021 186 V CA 0.047 62.288 62.300 -0.097 0.000 0.850 186 V CB 1.062 32.793 31.823 -0.154 0.000 1.005 186 V HN 0.818 nan 8.190 nan 0.000 0.426 187 G N 2.552 111.331 108.800 -0.034 0.000 2.495 187 G HA2 0.046 4.006 3.960 -0.000 0.000 0.219 187 G HA3 0.046 4.006 3.960 -0.000 0.000 0.219 187 G C 0.786 175.679 174.900 -0.012 0.000 1.875 187 G CA 0.158 45.252 45.100 -0.010 0.000 0.757 187 G HN 0.507 nan 8.290 nan 0.000 0.682 188 N N 0.827 119.543 118.700 0.027 0.000 2.398 188 N HA 0.157 4.897 4.740 -0.000 0.000 0.188 188 N C 1.494 177.017 175.510 0.021 0.000 1.122 188 N CA 0.930 54.005 53.050 0.043 0.000 0.866 188 N CB 0.638 39.172 38.487 0.079 0.000 0.970 188 N HN 0.553 nan 8.380 nan 0.000 0.462 189 A N -0.908 121.903 122.820 -0.014 0.000 3.172 189 A HA -0.192 4.127 4.320 -0.000 0.000 0.263 189 A C 1.700 179.282 177.584 -0.004 0.000 1.215 189 A CA 1.408 53.417 52.037 -0.047 0.000 1.065 189 A CB -2.250 16.697 19.000 -0.089 0.000 1.148 189 A HN 0.399 nan 8.150 nan 0.000 0.904 190 G N -0.327 108.501 108.800 0.046 0.000 2.422 190 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 190 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 190 G C 1.190 176.137 174.900 0.077 0.000 1.140 190 G CA 1.468 46.611 45.100 0.072 0.000 0.775 190 G HN 0.677 nan 8.290 nan 0.000 0.545 191 N N 0.631 119.365 118.700 0.056 0.000 2.106 191 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 191 N C 2.100 177.571 175.510 -0.064 0.000 1.029 191 N CA 0.888 53.929 53.050 -0.015 0.000 0.848 191 N CB -0.279 38.011 38.487 -0.328 0.000 1.007 191 N HN 0.358 nan 8.380 nan 0.000 0.423 192 I N 0.003 120.473 120.570 -0.167 0.000 2.394 192 I HA -0.230 3.939 4.170 -0.000 0.000 0.251 192 I C 1.365 177.485 176.117 0.005 0.000 1.136 192 I CA 1.124 62.313 61.300 -0.185 0.000 1.425 192 I CB -0.271 37.605 38.000 -0.207 0.000 1.079 192 I HN 0.110 nan 8.210 nan 0.000 0.425 193 T N 1.068 115.641 114.554 0.032 0.000 2.708 193 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 193 T C 1.942 176.719 174.700 0.128 0.000 1.037 193 T CA 1.419 63.577 62.100 0.098 0.000 1.146 193 T CB -0.352 68.558 68.868 0.071 0.000 0.865 193 T HN 0.553 nan 8.240 nan 0.000 0.435 194 A N 0.997 123.872 122.820 0.092 0.000 1.902 194 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 194 A C 1.977 179.558 177.584 -0.004 0.000 1.181 194 A CA 1.751 53.808 52.037 0.032 0.000 0.623 194 A CB -0.866 18.149 19.000 0.026 0.000 0.818 194 A HN 0.516 nan 8.150 nan 0.000 0.443 195 H N -1.948 117.066 119.070 -0.094 0.000 2.319 195 H HA -0.181 4.374 4.556 -0.000 0.000 0.299 195 H C 1.820 177.202 175.328 0.090 0.000 1.092 195 H CA 1.929 57.904 56.048 -0.122 0.000 1.302 195 H CB -0.339 29.338 29.762 -0.141 0.000 1.373 195 H HN 0.741 nan 8.280 nan 0.000 0.497 196 W N 0.655 122.023 121.300 0.112 0.000 2.358 196 W HA -0.229 4.430 4.660 -0.000 0.000 0.303 196 W C 1.809 178.374 176.519 0.076 0.000 1.208 196 W CA 1.028 58.453 57.345 0.133 0.000 1.274 196 W CB -0.112 29.386 29.460 0.062 0.000 1.138 196 W HN 0.234 nan 8.180 nan 0.000 0.515 197 M N 0.395 120.014 119.600 0.032 0.000 2.108 197 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 197 M C 2.385 178.582 176.300 -0.171 0.000 1.066 197 M CA 2.137 57.373 55.300 -0.107 0.000 1.107 197 M CB -1.168 31.395 32.600 -0.061 0.000 1.356 197 M HN 0.038 nan 8.290 nan 0.000 0.406 198 G N -0.954 107.676 108.800 -0.283 0.000 2.421 198 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 198 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 198 G C 1.206 175.975 174.900 -0.218 0.000 1.171 198 G CA 0.714 45.518 45.100 -0.493 0.000 0.775 198 G HN 0.422 nan 8.290 nan 0.000 0.543 199 Y N 0.850 121.088 120.300 -0.104 0.000 2.242 199 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 199 Y C 2.955 178.782 175.900 -0.123 0.000 1.137 199 Y CA 1.355 59.425 58.100 -0.049 0.000 1.181 199 Y CB 0.085 38.523 38.460 -0.036 0.000 0.989 199 Y HN 0.102 nan 8.280 nan 0.000 0.527 200 K N -0.140 120.141 120.400 -0.199 0.000 2.025 200 K HA -0.151 4.168 4.320 -0.000 0.000 0.207 200 K C 2.408 179.032 176.600 0.040 0.000 1.049 200 K CA 1.045 57.209 56.287 -0.206 0.000 0.933 200 K CB -0.346 31.934 32.500 -0.367 0.000 0.714 200 K HN 0.260 nan 8.250 nan 0.000 0.438 201 A N 0.632 123.505 122.820 0.088 0.000 1.902 201 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 201 A C 1.922 179.639 177.584 0.221 0.000 1.181 201 A CA 1.334 53.472 52.037 0.169 0.000 0.623 201 A CB -0.688 18.480 19.000 0.281 0.000 0.818 201 A HN 0.272 nan 8.150 nan 0.000 0.443 202 Y N -0.382 119.965 120.300 0.079 0.000 2.373 202 Y HA -0.139 4.411 4.550 -0.001 0.000 0.293 202 Y C 2.351 178.260 175.900 0.016 0.000 1.129 202 Y CA 0.956 59.045 58.100 -0.018 0.000 1.226 202 Y CB -0.606 37.884 38.460 0.051 0.000 1.000 202 Y HN 0.664 nan 8.280 nan 0.000 0.549 203 H N -0.787 118.345 119.070 0.103 0.000 2.357 203 H HA -0.102 4.454 4.556 -0.000 0.000 0.301 203 H C 2.081 177.394 175.328 -0.025 0.000 1.082 203 H CA 1.254 57.313 56.048 0.019 0.000 1.342 203 H CB 0.072 29.825 29.762 -0.015 0.000 1.389 203 H HN 0.269 nan 8.280 nan 0.000 0.511 204 A N 1.353 124.084 122.820 -0.149 0.000 1.972 204 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 204 A C 2.635 180.099 177.584 -0.200 0.000 1.169 204 A CA 1.025 52.943 52.037 -0.197 0.000 0.635 204 A CB -0.698 18.268 19.000 -0.056 0.000 0.810 204 A HN 0.471 nan 8.150 nan 0.000 0.446 205 L N -1.831 119.281 121.223 -0.183 0.000 2.418 205 L HA 0.122 4.462 4.340 -0.000 0.000 0.218 205 L C 1.788 178.514 176.870 -0.241 0.000 1.125 205 L CA 0.698 55.406 54.840 -0.219 0.000 0.835 205 L CB -0.109 41.767 42.059 -0.305 0.000 0.953 205 L HN 0.616 nan 8.230 nan 0.000 0.454 206 G N -0.417 108.236 108.800 -0.246 0.000 2.157 206 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 206 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 206 G C 1.067 175.858 174.900 -0.181 0.000 0.979 206 G CA 0.290 45.270 45.100 -0.200 0.000 0.650 206 G HN 0.170 nan 8.290 nan 0.000 0.529 207 K N 0.191 120.426 120.400 -0.276 0.000 2.103 207 K HA 0.272 4.592 4.320 -0.000 0.000 0.204 207 K C 1.494 178.051 176.600 -0.071 0.000 1.052 207 K CA 1.219 57.317 56.287 -0.315 0.000 0.945 207 K CB -0.097 31.855 32.500 -0.912 0.000 0.722 207 K HN 0.903 nan 8.250 nan 0.000 0.443 208 A N 1.817 124.664 122.820 0.044 0.000 2.252 208 A HA 0.232 4.552 4.320 -0.000 0.000 0.309 208 A C 0.391 178.040 177.584 0.109 0.000 1.285 208 A CA -0.337 51.791 52.037 0.153 0.000 0.900 208 A CB 0.499 19.675 19.000 0.294 0.000 1.157 208 A HN 0.062 nan 8.150 nan 0.000 0.536 209 K N 1.129 121.566 120.400 0.062 0.000 2.458 209 K HA 0.067 4.387 4.320 -0.000 0.000 0.194 209 K C 0.312 176.937 176.600 0.042 0.000 1.024 209 K CA 0.436 56.750 56.287 0.046 0.000 1.108 209 K CB -0.022 32.487 32.500 0.014 0.000 0.846 209 K HN 0.844 nan 8.250 nan 0.000 0.518 210 R N -1.172 119.353 120.500 0.041 0.000 2.709 210 R HA 0.279 4.619 4.340 -0.000 0.000 0.270 210 R C -1.714 174.578 176.300 -0.013 0.000 1.038 210 R CA -0.951 55.146 56.100 -0.005 0.000 0.872 210 R CB 0.597 30.855 30.300 -0.071 0.000 1.259 210 R HN -0.202 nan 8.270 nan 0.000 0.473 211 L N 1.794 122.997 121.223 -0.033 0.000 2.307 211 L HA 0.583 4.923 4.340 -0.000 0.000 0.284 211 L C -2.215 174.626 176.870 -0.048 0.000 1.023 211 L CA -2.088 52.748 54.840 -0.007 0.000 0.810 211 L CB 1.236 43.351 42.059 0.092 0.000 1.231 211 L HN 0.627 nan 8.230 nan 0.000 0.423 212 P HA 0.273 nan 4.420 nan 0.000 0.274 212 P C -0.565 176.665 177.300 -0.117 0.000 1.231 212 P CA -0.489 62.489 63.100 -0.204 0.000 0.790 212 P CB 0.632 32.115 31.700 -0.363 0.000 0.951 213 R N 2.095 122.503 120.500 -0.152 0.000 2.234 213 R HA 0.333 4.672 4.340 -0.000 0.000 0.324 213 R C -0.051 176.216 176.300 -0.055 0.000 1.054 213 R CA -0.477 55.545 56.100 -0.130 0.000 0.912 213 R CB 0.335 30.586 30.300 -0.082 0.000 1.030 213 R HN 0.411 nan 8.270 nan 0.000 0.455 214 M N 4.985 124.472 119.600 -0.188 0.000 2.146 214 M HA 0.206 4.686 4.480 -0.000 0.000 0.352 214 M C -0.393 175.816 176.300 -0.151 0.000 1.343 214 M CA -0.082 55.130 55.300 -0.148 0.000 1.115 214 M CB 0.469 32.898 32.600 -0.285 0.000 1.657 214 M HN 0.415 nan 8.290 nan 0.000 0.471 215 L N 3.373 124.546 121.223 -0.084 0.000 2.301 215 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 215 L C 0.716 177.311 176.870 -0.458 0.000 1.022 215 L CA -0.674 54.023 54.840 -0.238 0.000 0.854 215 L CB 1.063 43.141 42.059 0.031 0.000 1.226 215 L HN 0.775 nan 8.230 nan 0.000 0.429 216 G N 2.123 110.538 108.800 -0.642 0.000 2.367 216 G HA2 0.706 4.666 3.960 -0.000 0.000 0.314 216 G HA3 0.706 4.666 3.960 -0.000 0.000 0.314 216 G C -1.162 173.207 174.900 -0.886 0.000 1.130 216 G CA -0.231 44.536 45.100 -0.555 0.000 0.864 216 G HN 0.279 nan 8.290 nan 0.000 0.486 217 F N -0.222 119.677 119.950 -0.085 0.000 2.556 217 F HA 0.472 4.999 4.527 -0.001 0.000 0.314 217 F C 0.363 176.122 175.800 -0.068 0.000 1.106 217 F CA -0.756 57.204 58.000 -0.066 0.000 0.911 217 F CB 2.481 41.457 39.000 -0.039 0.000 1.190 217 F HN 0.266 nan 8.300 nan 0.000 0.448 218 Q N 1.313 121.171 119.800 0.097 0.000 2.399 218 Q HA 0.773 5.113 4.340 -0.000 0.000 0.276 218 Q C -0.827 175.202 176.000 0.048 0.000 1.098 218 Q CA -1.442 54.378 55.803 0.029 0.000 0.827 218 Q CB 2.723 31.435 28.738 -0.043 0.000 1.386 218 Q HN 0.770 nan 8.270 nan 0.000 0.443 219 A N 0.658 123.492 122.820 0.023 0.000 2.440 219 A HA 0.435 4.755 4.320 -0.000 0.000 0.251 219 A C 1.024 178.614 177.584 0.009 0.000 1.089 219 A CA 0.493 52.541 52.037 0.019 0.000 0.779 219 A CB 0.378 19.382 19.000 0.007 0.000 1.022 219 A HN 0.917 nan 8.150 nan 0.000 0.492 220 A N 2.712 125.538 122.820 0.012 0.000 1.986 220 A HA -0.035 4.284 4.320 -0.000 0.000 0.220 220 A C 2.045 179.630 177.584 0.001 0.000 1.171 220 A CA 2.274 54.314 52.037 0.006 0.000 0.640 220 A CB -0.922 18.081 19.000 0.005 0.000 0.811 220 A HN 1.456 nan 8.150 nan 0.000 0.451 221 G N -1.976 106.824 108.800 -0.001 0.000 2.744 221 G HA2 0.348 4.307 3.960 -0.000 0.000 0.211 221 G HA3 0.348 4.307 3.960 -0.000 0.000 0.211 221 G C 0.502 175.400 174.900 -0.004 0.000 1.143 221 G CA 0.891 45.990 45.100 -0.002 0.000 0.788 221 G HN 1.226 nan 8.290 nan 0.000 0.534 222 A N -0.232 122.583 122.820 -0.008 0.000 3.453 222 A HA 0.709 5.028 4.320 -0.000 0.000 0.262 222 A C 0.231 177.798 177.584 -0.028 0.000 1.026 222 A CA 0.301 52.330 52.037 -0.014 0.000 0.938 222 A CB 0.299 19.288 19.000 -0.017 0.000 1.246 222 A HN 0.743 nan 8.150 nan 0.000 0.546 223 A N 1.888 124.692 122.820 -0.028 0.000 3.201 223 A HA 0.638 4.957 4.320 -0.000 0.000 0.312 223 A C -1.270 176.270 177.584 -0.073 0.000 1.011 223 A CA -1.049 50.955 52.037 -0.056 0.000 0.987 223 A CB 0.146 19.124 19.000 -0.036 0.000 1.060 223 A HN 0.342 nan 8.150 nan 0.000 0.505 224 P HA -0.180 nan 4.420 nan 0.000 0.216 224 P C 1.359 178.512 177.300 -0.246 0.000 1.150 224 P CA 0.939 64.001 63.100 -0.063 0.000 0.837 224 P CB 0.166 31.868 31.700 0.002 0.000 0.786 225 L N -1.102 119.827 121.223 -0.491 0.000 2.376 225 L HA -0.061 4.279 4.340 -0.000 0.000 0.219 225 L C 2.516 179.234 176.870 -0.254 0.000 1.133 225 L CA 0.677 55.161 54.840 -0.593 0.000 0.816 225 L CB -0.414 41.262 42.059 -0.637 0.000 0.933 225 L HN -0.147 nan 8.230 nan 0.000 0.449 226 V N -1.096 118.722 119.914 -0.161 0.000 2.500 226 V HA -0.134 3.986 4.120 -0.000 0.000 0.243 226 V C 2.064 178.141 176.094 -0.027 0.000 1.039 226 V CA 0.744 62.992 62.300 -0.086 0.000 1.053 226 V CB -0.084 31.700 31.823 -0.065 0.000 0.695 226 V HN 0.204 nan 8.190 nan 0.000 0.463 227 L N 1.022 122.243 121.223 -0.004 0.000 2.291 227 L HA 0.214 4.554 4.340 -0.000 0.000 0.214 227 L C 1.946 178.865 176.870 0.082 0.000 1.120 227 L CA 1.822 56.685 54.840 0.038 0.000 0.799 227 L CB -1.039 41.048 42.059 0.048 0.000 0.925 227 L HN 0.538 nan 8.230 nan 0.000 0.446 228 G N -0.448 108.433 108.800 0.135 0.000 2.157 228 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.239 228 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.239 228 G C 0.254 175.363 174.900 0.348 0.000 0.982 228 G CA 0.344 45.587 45.100 0.240 0.000 0.650 228 G HN 0.564 nan 8.290 nan 0.000 0.527 229 R N -1.716 119.010 120.500 0.376 0.000 2.692 229 R HA 0.708 5.048 4.340 -0.000 0.000 0.269 229 R C -3.422 173.108 176.300 0.384 0.000 1.030 229 R CA -1.996 54.299 56.100 0.324 0.000 0.882 229 R CB -0.354 30.021 30.300 0.125 0.000 1.250 229 R HN 0.040 nan 8.270 nan 0.000 0.465 230 P HA 0.047 nan 4.420 nan 0.000 0.267 230 P C -0.764 176.627 177.300 0.153 0.000 1.201 230 P CA -0.348 62.909 63.100 0.262 0.000 0.775 230 P CB 0.477 32.268 31.700 0.151 0.000 0.854 231 V N 2.861 122.848 119.914 0.122 0.000 2.334 231 V HA 0.094 4.213 4.120 -0.000 0.000 0.281 231 V C 1.377 177.505 176.094 0.056 0.000 1.016 231 V CA -0.050 62.292 62.300 0.070 0.000 0.832 231 V CB 0.996 32.847 31.823 0.046 0.000 0.999 231 V HN 0.525 nan 8.190 nan 0.000 0.439 232 E N 4.565 124.793 120.200 0.047 0.000 2.110 232 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 232 E C 1.037 177.651 176.600 0.024 0.000 0.988 232 E CA 1.264 57.687 56.400 0.039 0.000 0.804 232 E CB 0.198 29.919 29.700 0.034 0.000 0.745 232 E HN 0.721 nan 8.360 nan 0.000 0.458 233 R N 0.580 121.090 120.500 0.016 0.000 2.587 233 R HA 0.398 4.738 4.340 -0.000 0.000 0.283 233 R C -2.489 173.810 176.300 -0.002 0.000 1.472 233 R CA -1.920 54.182 56.100 0.004 0.000 1.578 233 R CB 0.088 30.391 30.300 0.006 0.000 1.130 233 R HN -0.059 nan 8.270 nan 0.000 0.602 234 P HA 0.067 nan 4.420 nan 0.000 0.271 234 P C -0.874 176.415 177.300 -0.019 0.000 1.220 234 P CA 0.062 63.154 63.100 -0.014 0.000 0.768 234 P CB 1.068 32.754 31.700 -0.024 0.000 0.848 235 E N 0.977 121.169 120.200 -0.013 0.000 2.272 235 E HA 0.608 4.958 4.350 -0.000 0.000 0.269 235 E C -0.758 175.835 176.600 -0.012 0.000 0.877 235 E CA -0.697 55.696 56.400 -0.013 0.000 0.755 235 E CB 2.299 31.994 29.700 -0.007 0.000 1.192 235 E HN 0.421 nan 8.360 nan 0.000 0.422 236 T N 0.653 115.199 114.554 -0.014 0.000 3.121 236 T HA 0.069 4.419 4.350 -0.000 0.000 0.377 236 T C -0.301 174.387 174.700 -0.020 0.000 1.820 236 T CA -0.615 61.476 62.100 -0.015 0.000 1.098 236 T CB 0.410 69.270 68.868 -0.012 0.000 1.681 236 T HN 0.431 nan 8.240 nan 0.000 0.492 237 L N 2.228 123.435 121.223 -0.026 0.000 2.376 237 L HA 0.622 4.962 4.340 -0.000 0.000 0.219 237 L C 1.600 178.442 176.870 -0.047 0.000 1.133 237 L CA 1.480 56.298 54.840 -0.038 0.000 0.816 237 L CB -0.737 41.292 42.059 -0.050 0.000 0.933 237 L HN 0.652 nan 8.230 nan 0.000 0.449 238 A N 0.062 122.859 122.820 -0.038 0.000 2.990 238 A HA 0.337 4.656 4.320 -0.000 0.000 0.282 238 A C 1.471 179.044 177.584 -0.018 0.000 1.688 238 A CA 0.164 52.182 52.037 -0.032 0.000 1.391 238 A CB -1.061 17.929 19.000 -0.016 0.000 1.112 238 A HN 0.409 nan 8.150 nan 0.000 0.588 239 T N 1.590 116.132 114.554 -0.021 0.000 2.653 239 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 239 T C 2.232 176.930 174.700 -0.004 0.000 1.035 239 T CA 2.210 64.300 62.100 -0.016 0.000 1.154 239 T CB -0.239 68.620 68.868 -0.015 0.000 0.862 239 T HN 0.863 nan 8.240 nan 0.000 0.441 240 A N 1.286 124.115 122.820 0.013 0.000 2.076 240 A HA -0.008 4.312 4.320 -0.000 0.000 0.220 240 A C 2.026 179.634 177.584 0.041 0.000 1.160 240 A CA 1.423 53.484 52.037 0.040 0.000 0.653 240 A CB -0.831 18.212 19.000 0.072 0.000 0.801 240 A HN 0.810 nan 8.150 nan 0.000 0.455 241 I N -4.927 115.655 120.570 0.021 0.000 3.947 241 I HA 0.372 4.542 4.170 -0.000 0.000 0.327 241 I C 0.692 176.805 176.117 -0.007 0.000 1.519 241 I CA -0.441 60.867 61.300 0.012 0.000 1.122 241 I CB 0.211 38.219 38.000 0.014 0.000 1.146 241 I HN 0.048 nan 8.210 nan 0.000 0.442 242 R N 2.786 123.277 120.500 -0.015 0.000 3.710 242 R HA 0.487 4.827 4.340 -0.000 0.000 0.201 242 R C -0.963 175.311 176.300 -0.043 0.000 1.641 242 R CA -0.029 56.053 56.100 -0.029 0.000 1.390 242 R CB -0.155 30.124 30.300 -0.036 0.000 1.341 242 R HN 0.467 nan 8.270 nan 0.000 0.728 243 I N 1.058 121.610 120.570 -0.030 0.000 2.465 243 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 243 I C 1.085 177.199 176.117 -0.006 0.000 1.014 243 I CA -0.687 60.599 61.300 -0.024 0.000 1.093 243 I CB 2.310 40.310 38.000 -0.001 0.000 1.267 243 I HN 0.490 nan 8.210 nan 0.000 0.431 244 G N 3.562 112.370 108.800 0.013 0.000 2.662 244 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.212 244 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.212 244 G C 0.437 175.413 174.900 0.127 0.000 1.141 244 G CA 0.267 45.398 45.100 0.051 0.000 0.797 244 G HN 0.540 nan 8.290 nan 0.000 0.531 245 N N 0.661 119.453 118.700 0.154 0.000 2.707 245 N HA 0.290 5.030 4.740 -0.000 0.000 0.249 245 N C -2.865 172.794 175.510 0.249 0.000 1.299 245 N CA -1.500 51.711 53.050 0.269 0.000 0.769 245 N CB 1.605 40.227 38.487 0.225 0.000 1.236 245 N HN -0.106 nan 8.380 nan 0.000 0.524 246 P HA 0.011 nan 4.420 nan 0.000 0.261 246 P C 0.549 177.976 177.300 0.211 0.000 1.183 246 P CA 0.048 63.230 63.100 0.136 0.000 0.761 246 P CB 1.098 32.782 31.700 -0.026 0.000 0.785 247 A N 3.836 126.748 122.820 0.153 0.000 1.972 247 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 247 A C 1.737 179.404 177.584 0.139 0.000 1.169 247 A CA 1.329 53.450 52.037 0.140 0.000 0.635 247 A CB -0.616 18.448 19.000 0.107 0.000 0.810 247 A HN 0.545 nan 8.150 nan 0.000 0.446 248 S N -0.778 114.996 115.700 0.124 0.000 2.481 248 S HA 0.077 4.547 4.470 -0.000 0.000 0.243 248 S C 0.682 175.368 174.600 0.144 0.000 1.152 248 S CA -0.771 57.497 58.200 0.112 0.000 1.168 248 S CB -0.357 62.884 63.200 0.069 0.000 0.835 248 S HN 0.641 nan 8.310 nan 0.000 0.474 249 W N 2.757 124.062 121.300 0.008 0.000 2.301 249 W HA -0.218 4.442 4.660 -0.000 0.000 0.325 249 W C 1.419 177.934 176.519 -0.006 0.000 1.250 249 W CA 1.777 59.121 57.345 -0.001 0.000 1.261 249 W CB -0.444 29.017 29.460 0.002 0.000 1.157 249 W HN 0.408 nan 8.180 nan 0.000 0.473 250 Q N -0.508 119.521 119.800 0.381 0.000 2.124 250 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 250 Q C 2.419 178.504 176.000 0.143 0.000 0.977 250 Q CA 1.866 57.815 55.803 0.243 0.000 0.850 250 Q CB -1.477 27.347 28.738 0.145 0.000 0.901 250 Q HN 0.447 nan 8.270 nan 0.000 0.429 251 G N 0.791 109.660 108.800 0.115 0.000 2.422 251 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 251 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 251 G C 1.569 176.495 174.900 0.044 0.000 1.146 251 G CA 1.098 46.250 45.100 0.087 0.000 0.769 251 G HN 0.457 nan 8.290 nan 0.000 0.547 252 A N 0.154 122.974 122.820 -0.001 0.000 1.898 252 A HA 0.122 4.442 4.320 -0.000 0.000 0.216 252 A C 2.587 180.102 177.584 -0.114 0.000 1.181 252 A CA 1.690 53.671 52.037 -0.093 0.000 0.620 252 A CB -0.585 18.311 19.000 -0.173 0.000 0.819 252 A HN 0.233 nan 8.150 nan 0.000 0.442 253 V N 0.282 120.165 119.914 -0.050 0.000 2.343 253 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 253 V C 2.643 178.708 176.094 -0.048 0.000 1.051 253 V CA 2.188 64.469 62.300 -0.033 0.000 1.036 253 V CB -0.848 31.028 31.823 0.088 0.000 0.654 253 V HN 0.517 nan 8.190 nan 0.000 0.451 254 R N 0.227 120.724 120.500 -0.005 0.000 2.081 254 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 254 R C 2.465 178.697 176.300 -0.113 0.000 1.131 254 R CA 1.463 57.568 56.100 0.007 0.000 0.960 254 R CB -0.643 29.714 30.300 0.095 0.000 0.856 254 R HN 0.531 nan 8.270 nan 0.000 0.436 255 A N 1.809 124.508 122.820 -0.202 0.000 1.902 255 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 255 A C 2.125 179.278 177.584 -0.718 0.000 1.181 255 A CA 1.594 53.239 52.037 -0.654 0.000 0.623 255 A CB -0.405 18.383 19.000 -0.353 0.000 0.818 255 A HN 0.258 nan 8.150 nan 0.000 0.443 256 K N -0.558 119.601 120.400 -0.401 0.000 2.002 256 K HA -0.189 4.130 4.320 -0.000 0.000 0.209 256 K C 1.918 178.343 176.600 -0.292 0.000 1.048 256 K CA 1.614 57.700 56.287 -0.335 0.000 0.930 256 K CB -0.189 32.170 32.500 -0.235 0.000 0.714 256 K HN 0.406 nan 8.250 nan 0.000 0.438 257 E N 1.046 121.123 120.200 -0.205 0.000 2.031 257 E HA -0.192 4.157 4.350 -0.000 0.000 0.193 257 E C 2.022 178.541 176.600 -0.134 0.000 0.994 257 E CA 1.476 57.798 56.400 -0.130 0.000 0.800 257 E CB -0.236 29.427 29.700 -0.062 0.000 0.752 257 E HN 0.471 nan 8.360 nan 0.000 0.447 258 E N 0.842 120.961 120.200 -0.134 0.000 2.118 258 E HA -0.132 4.217 4.350 -0.000 0.000 0.195 258 E C 2.037 178.582 176.600 -0.092 0.000 0.992 258 E CA 1.491 57.888 56.400 -0.004 0.000 0.804 258 E CB -0.097 29.768 29.700 0.275 0.000 0.741 258 E HN 0.194 nan 8.360 nan 0.000 0.458 259 S N -0.692 114.675 115.700 -0.555 0.000 2.528 259 S HA 0.152 4.621 4.470 -0.000 0.000 0.219 259 S C 1.543 175.977 174.600 -0.277 0.000 0.985 259 S CA 0.300 58.136 58.200 -0.608 0.000 0.914 259 S CB 0.478 62.942 63.200 -1.227 0.000 0.776 259 S HN 0.346 nan 8.310 nan 0.000 0.526 260 G N 0.533 109.202 108.800 -0.217 0.000 2.198 260 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.257 260 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.257 260 G C 0.392 175.217 174.900 -0.126 0.000 1.042 260 G CA 0.064 45.087 45.100 -0.127 0.000 0.791 260 G HN 1.030 nan 8.290 nan 0.000 0.502 261 G N -1.740 106.946 108.800 -0.190 0.000 2.736 261 G HA2 0.994 4.953 3.960 -0.000 0.000 0.229 261 G HA3 0.994 4.953 3.960 -0.000 0.000 0.229 261 G C 0.119 174.925 174.900 -0.156 0.000 1.380 261 G CA 0.516 45.522 45.100 -0.155 0.000 1.040 261 G HN 1.730 nan 8.290 nan 0.000 0.568 262 V N -3.284 116.511 119.914 -0.199 0.000 3.232 262 V HA 0.762 4.882 4.120 -0.000 0.000 0.303 262 V C -1.199 174.690 176.094 -0.340 0.000 1.311 262 V CA -1.115 61.053 62.300 -0.221 0.000 1.061 262 V CB 1.885 33.606 31.823 -0.170 0.000 1.085 262 V HN 0.647 nan 8.190 nan 0.000 0.447 263 I N 1.350 121.733 120.570 -0.311 0.000 2.503 263 I HA 0.583 4.752 4.170 -0.000 0.000 0.282 263 I C -0.455 175.501 176.117 -0.270 0.000 1.059 263 I CA -0.063 61.019 61.300 -0.363 0.000 1.081 263 I CB 1.725 39.548 38.000 -0.294 0.000 1.210 263 I HN 0.834 nan 8.210 nan 0.000 0.450 264 E N 3.587 123.610 120.200 -0.294 0.000 2.393 264 E HA 0.828 5.177 4.350 -0.000 0.000 0.265 264 E C -0.795 175.851 176.600 0.077 0.000 0.941 264 E CA -1.026 55.337 56.400 -0.061 0.000 0.801 264 E CB 2.533 32.259 29.700 0.042 0.000 1.313 264 E HN 0.566 nan 8.360 nan 0.000 0.435 265 A N 0.633 123.509 122.820 0.093 0.000 2.306 265 A HA 0.693 5.012 4.320 -0.000 0.000 0.330 265 A C -0.604 177.045 177.584 0.108 0.000 1.146 265 A CA -0.600 51.493 52.037 0.094 0.000 0.827 265 A CB 0.831 19.851 19.000 0.033 0.000 1.178 265 A HN 0.351 nan 8.150 nan 0.000 0.490 266 V N -0.560 119.402 119.914 0.080 0.000 2.789 266 V HA 0.800 4.920 4.120 -0.000 0.000 0.311 266 V C 0.123 176.228 176.094 0.018 0.000 1.073 266 V CA -0.166 62.154 62.300 0.033 0.000 0.921 266 V CB 0.893 32.719 31.823 0.005 0.000 1.009 266 V HN 1.230 nan 8.190 nan 0.000 0.426 267 T N -0.858 113.697 114.554 0.000 0.000 2.813 267 T HA 0.237 4.586 4.350 -0.000 0.000 0.297 267 T C 0.594 175.297 174.700 0.006 0.000 1.036 267 T CA 0.305 62.404 62.100 -0.001 0.000 1.044 267 T CB 0.892 69.751 68.868 -0.014 0.000 0.993 267 T HN 0.715 nan 8.240 nan 0.000 0.535 268 D N -0.129 120.273 120.400 0.004 0.000 2.178 268 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 268 D C 1.901 178.213 176.300 0.019 0.000 0.980 268 D CA 1.293 55.296 54.000 0.006 0.000 0.842 268 D CB -0.158 40.641 40.800 -0.002 0.000 0.948 268 D HN 0.889 nan 8.370 nan 0.000 0.472 269 E N 0.629 120.839 120.200 0.017 0.000 2.072 269 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 269 E C 1.574 178.210 176.600 0.060 0.000 0.985 269 E CA 0.919 57.338 56.400 0.032 0.000 0.801 269 E CB 0.101 29.804 29.700 0.005 0.000 0.750 269 E HN 0.321 nan 8.360 nan 0.000 0.452 270 E N 0.276 120.490 120.200 0.022 0.000 2.150 270 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 270 E C 2.139 178.811 176.600 0.121 0.000 0.985 270 E CA 0.681 57.096 56.400 0.025 0.000 0.814 270 E CB 0.047 29.725 29.700 -0.037 0.000 0.752 270 E HN 0.349 nan 8.360 nan 0.000 0.466 271 I N 1.125 121.749 120.570 0.089 0.000 2.142 271 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 271 I C 2.437 178.650 176.117 0.159 0.000 1.078 271 I CA 1.346 62.707 61.300 0.103 0.000 1.343 271 I CB -1.058 36.968 38.000 0.042 0.000 1.046 271 I HN 0.188 nan 8.210 nan 0.000 0.405 272 L N -0.387 120.913 121.223 0.129 0.000 2.079 272 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 272 L C 2.649 179.673 176.870 0.256 0.000 1.081 272 L CA 1.346 56.288 54.840 0.170 0.000 0.752 272 L CB -0.663 41.462 42.059 0.110 0.000 0.896 272 L HN 0.131 nan 8.230 nan 0.000 0.433 273 F N 0.746 120.746 119.950 0.082 0.000 2.134 273 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 273 F C 2.429 178.307 175.800 0.129 0.000 1.097 273 F CA 1.440 59.466 58.000 0.043 0.000 1.264 273 F CB -0.166 38.780 39.000 -0.089 0.000 1.001 273 F HN -0.005 nan 8.300 nan 0.000 0.479 274 A N -0.801 122.248 122.820 0.381 0.000 1.930 274 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 274 A C 2.056 179.834 177.584 0.325 0.000 1.175 274 A CA 1.437 53.739 52.037 0.441 0.000 0.627 274 A CB -1.584 17.666 19.000 0.415 0.000 0.815 274 A HN 0.641 nan 8.150 nan 0.000 0.443 275 Y N 0.696 121.073 120.300 0.129 0.000 2.128 275 Y HA -0.224 4.326 4.550 -0.001 0.000 0.284 275 Y C 2.469 178.405 175.900 0.059 0.000 1.154 275 Y CA 2.176 60.329 58.100 0.088 0.000 1.149 275 Y CB -0.322 38.185 38.460 0.079 0.000 0.976 275 Y HN 0.238 nan 8.280 nan 0.000 0.505 276 R N -1.316 119.207 120.500 0.038 0.000 2.075 276 R HA -0.206 4.134 4.340 -0.000 0.000 0.232 276 R C 2.191 178.386 176.300 -0.175 0.000 1.126 276 R CA 1.626 57.642 56.100 -0.139 0.000 0.963 276 R CB -0.919 29.321 30.300 -0.099 0.000 0.858 276 R HN 0.505 nan 8.270 nan 0.000 0.435 277 Y N 1.816 121.974 120.300 -0.237 0.000 2.097 277 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 277 Y C 1.958 177.799 175.900 -0.098 0.000 1.152 277 Y CA 1.556 59.551 58.100 -0.175 0.000 1.136 277 Y CB -0.460 37.985 38.460 -0.026 0.000 0.975 277 Y HN -0.066 nan 8.280 nan 0.000 0.498 278 L N -0.204 120.907 121.223 -0.186 0.000 2.042 278 L HA -0.268 4.071 4.340 -0.000 0.000 0.210 278 L C 2.786 179.464 176.870 -0.319 0.000 1.076 278 L CA 1.376 56.050 54.840 -0.277 0.000 0.749 278 L CB -1.019 40.988 42.059 -0.086 0.000 0.893 278 L HN 0.398 nan 8.230 nan 0.000 0.432 279 A N -0.057 122.598 122.820 -0.276 0.000 1.872 279 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 279 A C 2.372 179.800 177.584 -0.261 0.000 1.187 279 A CA 1.281 53.166 52.037 -0.252 0.000 0.614 279 A CB -0.381 18.444 19.000 -0.291 0.000 0.826 279 A HN 0.303 nan 8.150 nan 0.000 0.442 280 R N -0.826 119.508 120.500 -0.276 0.000 2.153 280 R HA 0.006 4.346 4.340 -0.000 0.000 0.218 280 R C 1.446 177.592 176.300 -0.258 0.000 1.072 280 R CA 1.170 57.129 56.100 -0.235 0.000 0.990 280 R CB 0.036 30.219 30.300 -0.195 0.000 0.889 280 R HN 0.465 nan 8.270 nan 0.000 0.452 281 E N -0.319 119.636 120.200 -0.409 0.000 2.372 281 E HA 0.012 4.362 4.350 -0.000 0.000 0.201 281 E C 1.184 177.551 176.600 -0.388 0.000 0.938 281 E CA 0.524 56.670 56.400 -0.423 0.000 0.944 281 E CB 0.596 29.911 29.700 -0.642 0.000 0.937 281 E HN 0.226 nan 8.360 nan 0.000 0.495 282 E N -0.201 119.736 120.200 -0.439 0.000 2.490 282 E HA 0.157 4.507 4.350 -0.000 0.000 0.209 282 E C 0.891 177.363 176.600 -0.212 0.000 0.971 282 E CA 0.517 56.739 56.400 -0.297 0.000 0.988 282 E CB 1.209 30.724 29.700 -0.308 0.000 1.029 282 E HN 0.267 nan 8.360 nan 0.000 0.496 283 G N 2.185 110.858 108.800 -0.211 0.000 2.143 283 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.248 283 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.248 283 G C 0.229 175.052 174.900 -0.129 0.000 0.991 283 G CA 0.276 45.289 45.100 -0.145 0.000 0.689 283 G HN 0.240 nan 8.290 nan 0.000 0.522 284 I N 0.462 120.915 120.570 -0.194 0.000 2.330 284 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 284 I C -0.288 175.755 176.117 -0.123 0.000 1.001 284 I CA -1.044 60.099 61.300 -0.261 0.000 1.193 284 I CB 1.105 38.845 38.000 -0.434 0.000 1.345 284 I HN 0.034 nan 8.210 nan 0.000 0.461 285 F N 8.734 128.554 119.950 -0.217 0.000 2.334 285 F HA 0.484 5.010 4.527 -0.001 0.000 0.367 285 F C 0.209 175.901 175.800 -0.180 0.000 1.115 285 F CA -1.425 56.453 58.000 -0.203 0.000 1.116 285 F CB 0.319 39.241 39.000 -0.130 0.000 1.230 285 F HN 0.566 nan 8.300 nan 0.000 0.484 286 C N 3.142 122.332 119.300 -0.183 0.000 2.771 286 C HA 0.665 5.124 4.460 -0.000 0.000 0.333 286 C C 0.097 175.052 174.990 -0.059 0.000 1.267 286 C CA -1.051 57.895 59.018 -0.120 0.000 1.721 286 C CB 1.211 28.979 27.740 0.047 0.000 2.222 286 C HN 0.856 nan 8.230 nan 0.000 0.485 287 E N 1.415 121.602 120.200 -0.021 0.000 2.398 287 E HA 0.180 4.530 4.350 -0.000 0.000 0.263 287 E C -1.552 175.082 176.600 0.057 0.000 1.046 287 E CA -0.998 55.404 56.400 0.004 0.000 0.908 287 E CB 0.924 30.635 29.700 0.019 0.000 0.963 287 E HN 0.476 nan 8.360 nan 0.000 0.431 288 P HA -0.238 nan 4.420 nan 0.000 0.216 288 P C 0.673 177.970 177.300 -0.005 0.000 1.153 288 P CA 2.029 65.053 63.100 -0.127 0.000 0.858 288 P CB 0.103 31.633 31.700 -0.284 0.000 0.789 289 A N -0.755 122.068 122.820 0.005 0.000 1.940 289 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 289 A C 2.322 179.943 177.584 0.062 0.000 1.176 289 A CA 2.284 54.341 52.037 0.034 0.000 0.631 289 A CB -1.557 17.469 19.000 0.043 0.000 0.814 289 A HN 0.151 nan 8.150 nan 0.000 0.446 290 S N -0.008 115.740 115.700 0.080 0.000 2.368 290 S HA -0.046 4.423 4.470 -0.000 0.000 0.225 290 S C 2.227 176.884 174.600 0.095 0.000 1.030 290 S CA 1.100 59.357 58.200 0.095 0.000 0.999 290 S CB -0.486 62.784 63.200 0.116 0.000 0.844 290 S HN 0.832 nan 8.310 nan 0.000 0.459 291 A N 1.441 124.333 122.820 0.119 0.000 2.125 291 A HA 0.139 4.458 4.320 -0.000 0.000 0.219 291 A C 2.255 179.898 177.584 0.098 0.000 1.156 291 A CA 1.426 53.548 52.037 0.142 0.000 0.671 291 A CB -0.861 18.279 19.000 0.232 0.000 0.794 291 A HN 0.507 nan 8.150 nan 0.000 0.459 292 A N -0.057 122.806 122.820 0.072 0.000 1.978 292 A HA 0.113 4.432 4.320 -0.000 0.000 0.220 292 A C 2.432 180.012 177.584 -0.007 0.000 1.170 292 A CA 1.948 54.013 52.037 0.046 0.000 0.636 292 A CB -0.817 18.226 19.000 0.072 0.000 0.810 292 A HN 1.027 nan 8.150 nan 0.000 0.448 293 A N -1.097 121.744 122.820 0.035 0.000 1.898 293 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 293 A C 2.149 179.655 177.584 -0.130 0.000 1.181 293 A CA 2.150 54.204 52.037 0.028 0.000 0.620 293 A CB -0.434 18.620 19.000 0.090 0.000 0.819 293 A HN 0.542 nan 8.150 nan 0.000 0.442 294 M N 0.152 119.711 119.600 -0.069 0.000 2.156 294 M HA 0.086 4.565 4.480 -0.000 0.000 0.264 294 M C 2.126 178.355 176.300 -0.118 0.000 1.067 294 M CA 1.539 56.768 55.300 -0.118 0.000 1.131 294 M CB -0.661 31.947 32.600 0.013 0.000 1.368 294 M HN 0.354 nan 8.290 nan 0.000 0.416 295 A N -0.442 122.375 122.820 -0.005 0.000 1.940 295 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 295 A C 2.322 179.747 177.584 -0.265 0.000 1.176 295 A CA 1.801 53.863 52.037 0.041 0.000 0.631 295 A CB -1.780 17.233 19.000 0.021 0.000 0.814 295 A HN 0.611 nan 8.150 nan 0.000 0.446 296 G N -0.681 107.665 108.800 -0.756 0.000 2.402 296 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.216 296 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.216 296 G C 1.498 175.843 174.900 -0.925 0.000 1.162 296 G CA 1.173 45.195 45.100 -1.797 0.000 0.777 296 G HN 0.317 nan 8.290 nan 0.000 0.539 297 V N 0.214 119.783 119.914 -0.575 0.000 2.407 297 V HA -0.103 4.017 4.120 -0.000 0.000 0.248 297 V C 2.450 178.385 176.094 -0.264 0.000 1.055 297 V CA 1.453 63.551 62.300 -0.336 0.000 1.049 297 V CB -0.609 31.015 31.823 -0.332 0.000 0.662 297 V HN 0.388 nan 8.190 nan 0.000 0.455 298 F N 0.466 120.272 119.950 -0.240 0.000 2.126 298 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 298 F C 2.547 178.232 175.800 -0.191 0.000 1.096 298 F CA 2.126 60.005 58.000 -0.202 0.000 1.255 298 F CB -0.176 38.715 39.000 -0.181 0.000 0.997 298 F HN 0.043 nan 8.300 nan 0.000 0.479 299 K N 0.897 121.290 120.400 -0.011 0.000 2.009 299 K HA -0.195 4.124 4.320 -0.000 0.000 0.210 299 K C 1.948 178.529 176.600 -0.032 0.000 1.049 299 K CA 1.521 57.781 56.287 -0.045 0.000 0.929 299 K CB -0.357 32.103 32.500 -0.067 0.000 0.714 299 K HN 0.275 nan 8.250 nan 0.000 0.440 300 L N 0.996 122.193 121.223 -0.044 0.000 2.141 300 L HA -0.156 4.183 4.340 -0.000 0.000 0.209 300 L C 2.470 179.302 176.870 -0.063 0.000 1.094 300 L CA 0.742 55.560 54.840 -0.036 0.000 0.763 300 L CB -0.415 41.619 42.059 -0.041 0.000 0.908 300 L HN 0.275 nan 8.230 nan 0.000 0.437 301 L N 0.218 121.399 121.223 -0.071 0.000 2.027 301 L HA -0.190 4.149 4.340 -0.000 0.000 0.206 301 L C 2.906 179.757 176.870 -0.033 0.000 1.074 301 L CA 1.442 56.246 54.840 -0.061 0.000 0.745 301 L CB -0.421 41.605 42.059 -0.055 0.000 0.898 301 L HN 0.376 nan 8.230 nan 0.000 0.433 302 R N 0.049 120.537 120.500 -0.020 0.000 2.189 302 R HA -0.107 4.233 4.340 -0.000 0.000 0.218 302 R C 1.389 177.669 176.300 -0.033 0.000 1.074 302 R CA 1.048 57.130 56.100 -0.030 0.000 0.991 302 R CB -0.368 29.902 30.300 -0.050 0.000 0.883 302 R HN 0.398 nan 8.270 nan 0.000 0.457 303 E N 0.701 120.883 120.200 -0.030 0.000 2.479 303 E HA 0.089 4.439 4.350 -0.000 0.000 0.193 303 E C 0.355 176.941 176.600 -0.022 0.000 1.049 303 E CA 0.231 56.616 56.400 -0.024 0.000 0.870 303 E CB 0.534 30.224 29.700 -0.016 0.000 0.944 303 E HN 0.608 nan 8.360 nan 0.000 0.492 304 G N 2.355 111.138 108.800 -0.028 0.000 2.295 304 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.287 304 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.287 304 G C 0.556 175.441 174.900 -0.025 0.000 1.055 304 G CA 0.238 45.322 45.100 -0.027 0.000 0.922 304 G HN 0.244 nan 8.290 nan 0.000 0.503 305 R N -1.088 119.390 120.500 -0.037 0.000 2.427 305 R HA 0.319 4.658 4.340 -0.000 0.000 0.262 305 R C 0.512 176.772 176.300 -0.065 0.000 0.943 305 R CA -0.017 56.065 56.100 -0.030 0.000 1.081 305 R CB 0.367 30.657 30.300 -0.017 0.000 1.166 305 R HN 0.415 nan 8.270 nan 0.000 0.534 306 L N 1.346 122.503 121.223 -0.111 0.000 2.325 306 L HA 0.313 4.653 4.340 -0.000 0.000 0.281 306 L C 0.143 176.995 176.870 -0.030 0.000 1.004 306 L CA -0.664 54.056 54.840 -0.200 0.000 0.823 306 L CB 2.038 43.890 42.059 -0.345 0.000 1.236 306 L HN 0.053 nan 8.230 nan 0.000 0.415 307 E N 4.837 125.107 120.200 0.117 0.000 2.452 307 E HA 0.096 4.445 4.350 -0.000 0.000 0.261 307 E C -2.237 174.376 176.600 0.022 0.000 0.987 307 E CA -1.362 55.084 56.400 0.077 0.000 0.926 307 E CB 0.837 30.589 29.700 0.085 0.000 0.934 307 E HN 0.254 nan 8.360 nan 0.000 0.452 308 P HA -0.043 nan 4.420 nan 0.000 0.270 308 P C -0.748 176.533 177.300 -0.032 0.000 1.223 308 P CA 0.345 63.436 63.100 -0.015 0.000 0.785 308 P CB 0.471 32.164 31.700 -0.011 0.000 0.923 309 E N -2.154 118.034 120.200 -0.020 0.000 3.496 309 E HA -0.170 4.180 4.350 -0.000 0.000 0.300 309 E C 0.099 176.667 176.600 -0.054 0.000 0.877 309 E CA 1.176 57.566 56.400 -0.018 0.000 1.050 309 E CB -2.323 27.366 29.700 -0.018 0.000 1.532 309 E HN 0.646 nan 8.360 nan 0.000 0.447 310 S N -0.800 114.855 115.700 -0.075 0.000 2.652 310 S HA 0.593 5.063 4.470 -0.000 0.000 0.270 310 S C 0.333 175.043 174.600 0.183 0.000 1.243 310 S CA -0.402 57.709 58.200 -0.150 0.000 0.999 310 S CB 2.249 65.430 63.200 -0.033 0.000 0.973 310 S HN 0.009 nan 8.310 nan 0.000 0.544 311 T N 1.476 116.324 114.554 0.490 0.000 2.771 311 T HA 0.578 4.928 4.350 -0.000 0.000 0.281 311 T C -0.909 174.026 174.700 0.393 0.000 0.982 311 T CA -0.504 61.852 62.100 0.426 0.000 0.978 311 T CB 1.037 70.125 68.868 0.367 0.000 0.930 311 T HN 0.547 nan 8.240 nan 0.000 0.447 312 V N 4.331 124.430 119.914 0.309 0.000 2.487 312 V HA 0.498 4.618 4.120 -0.000 0.000 0.298 312 V C -0.229 175.972 176.094 0.178 0.000 1.028 312 V CA -0.761 61.681 62.300 0.236 0.000 0.860 312 V CB 1.903 33.793 31.823 0.111 0.000 0.991 312 V HN 0.665 nan 8.190 nan 0.000 0.427 313 V N 6.258 126.204 119.914 0.054 0.000 2.483 313 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 313 V C -0.574 175.428 176.094 -0.154 0.000 1.035 313 V CA -0.577 61.666 62.300 -0.095 0.000 0.896 313 V CB 1.787 33.387 31.823 -0.371 0.000 0.986 313 V HN 0.632 nan 8.190 nan 0.000 0.447 314 L N 3.251 124.456 121.223 -0.029 0.000 2.362 314 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 314 L C 0.259 177.216 176.870 0.145 0.000 0.998 314 L CA -0.063 54.821 54.840 0.073 0.000 0.820 314 L CB 2.047 44.136 42.059 0.051 0.000 1.270 314 L HN 0.535 nan 8.230 nan 0.000 0.415 315 T N 4.381 119.087 114.554 0.254 0.000 2.727 315 T HA 0.462 4.812 4.350 -0.000 0.000 0.298 315 T C 0.124 174.914 174.700 0.151 0.000 0.942 315 T CA -0.224 62.033 62.100 0.262 0.000 0.997 315 T CB -0.031 69.032 68.868 0.325 0.000 0.917 315 T HN 0.279 nan 8.240 nan 0.000 0.487 316 L N 4.607 125.933 121.223 0.171 0.000 2.302 316 L HA 0.207 4.547 4.340 -0.000 0.000 0.285 316 L C 2.162 179.161 176.870 0.214 0.000 1.090 316 L CA -0.582 54.358 54.840 0.168 0.000 0.866 316 L CB 0.375 42.535 42.059 0.169 0.000 1.244 316 L HN 0.788 nan 8.230 nan 0.000 0.435 317 T N -0.863 113.791 114.554 0.168 0.000 2.803 317 T HA -0.041 4.308 4.350 -0.000 0.000 0.269 317 T C 0.877 175.780 174.700 0.339 0.000 1.052 317 T CA 0.867 63.126 62.100 0.266 0.000 1.136 317 T CB 0.005 69.005 68.868 0.220 0.000 0.864 317 T HN 0.600 nan 8.240 nan 0.000 0.467 318 G N -0.637 108.301 108.800 0.229 0.000 2.660 318 G HA2 0.504 4.464 3.960 -0.000 0.000 0.294 318 G HA3 0.504 4.464 3.960 -0.000 0.000 0.294 318 G C -1.645 173.335 174.900 0.134 0.000 1.369 318 G CA -0.766 44.440 45.100 0.177 0.000 0.912 318 G HN 0.339 nan 8.290 nan 0.000 0.479 319 H N 0.158 119.239 119.070 0.019 0.000 2.562 319 H HA 0.252 4.808 4.556 -0.000 0.000 0.352 319 H C 1.695 176.912 175.328 -0.184 0.000 1.125 319 H CA 0.715 56.743 56.048 -0.033 0.000 1.379 319 H CB 1.680 31.402 29.762 -0.066 0.000 1.464 319 H HN 0.570 nan 8.280 nan 0.000 0.563 320 G N 4.027 112.370 108.800 -0.761 0.000 2.462 320 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 320 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 320 G C 1.709 176.204 174.900 -0.675 0.000 1.121 320 G CA 0.256 44.532 45.100 -1.374 0.000 0.758 320 G HN 0.635 nan 8.290 nan 0.000 0.559 321 L N -0.162 121.113 121.223 0.087 0.000 2.456 321 L HA 0.018 4.358 4.340 -0.000 0.000 0.224 321 L C 2.590 179.527 176.870 0.112 0.000 1.148 321 L CA 0.453 55.439 54.840 0.243 0.000 0.825 321 L CB -0.106 42.099 42.059 0.244 0.000 0.937 321 L HN 0.077 nan 8.230 nan 0.000 0.450 322 K N -0.408 120.026 120.400 0.056 0.000 2.217 322 K HA -0.067 4.252 4.320 -0.000 0.000 0.202 322 K C 0.368 176.987 176.600 0.030 0.000 1.051 322 K CA 0.740 57.051 56.287 0.040 0.000 0.952 322 K CB -0.046 32.475 32.500 0.034 0.000 0.736 322 K HN 0.114 nan 8.250 nan 0.000 0.453 323 D N 0.474 120.887 120.400 0.022 0.000 2.502 323 D HA 0.118 4.758 4.640 -0.000 0.000 0.301 323 D C -1.821 174.539 176.300 0.099 0.000 1.202 323 D CA -2.098 51.923 54.000 0.034 0.000 0.878 323 D CB 1.017 41.809 40.800 -0.013 0.000 1.062 323 D HN -0.103 nan 8.370 nan 0.000 0.499 324 P HA -0.107 nan 4.420 nan 0.000 0.220 324 P C 1.265 178.639 177.300 0.124 0.000 1.148 324 P CA 0.568 63.761 63.100 0.156 0.000 0.803 324 P CB 0.415 32.189 31.700 0.123 0.000 0.782 325 A N 0.426 123.294 122.820 0.081 0.000 1.865 325 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 325 A C 2.403 180.024 177.584 0.061 0.000 1.191 325 A CA 2.646 54.719 52.037 0.060 0.000 0.623 325 A CB -1.925 17.097 19.000 0.037 0.000 0.826 325 A HN 0.193 nan 8.150 nan 0.000 0.444 326 T N 0.119 114.699 114.554 0.044 0.000 2.821 326 T HA 0.039 4.388 4.350 -0.000 0.000 0.267 326 T C 2.201 176.976 174.700 0.126 0.000 1.046 326 T CA 1.445 63.553 62.100 0.013 0.000 1.139 326 T CB -0.437 68.350 68.868 -0.136 0.000 0.871 326 T HN 0.606 nan 8.240 nan 0.000 0.454 327 A N 1.712 124.678 122.820 0.244 0.000 1.883 327 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 327 A C 2.184 179.885 177.584 0.195 0.000 1.186 327 A CA 1.696 53.945 52.037 0.353 0.000 0.624 327 A CB -0.545 18.723 19.000 0.447 0.000 0.822 327 A HN 0.566 nan 8.150 nan 0.000 0.444 328 E N -0.957 119.327 120.200 0.139 0.000 2.150 328 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 328 E C 2.275 178.920 176.600 0.075 0.000 0.985 328 E CA 1.028 57.482 56.400 0.090 0.000 0.814 328 E CB -0.162 29.582 29.700 0.073 0.000 0.752 328 E HN 0.652 nan 8.360 nan 0.000 0.466 329 R N 0.855 121.401 120.500 0.076 0.000 2.075 329 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 329 R C 1.996 178.338 176.300 0.070 0.000 1.126 329 R CA 1.137 57.272 56.100 0.059 0.000 0.963 329 R CB -0.027 30.298 30.300 0.043 0.000 0.858 329 R HN 0.029 nan 8.270 nan 0.000 0.435 330 V N 1.319 121.298 119.914 0.108 0.000 2.719 330 V HA 0.094 4.214 4.120 -0.000 0.000 0.252 330 V C 1.192 177.338 176.094 0.086 0.000 1.065 330 V CA 0.846 63.221 62.300 0.125 0.000 1.086 330 V CB -0.242 31.729 31.823 0.246 0.000 0.700 330 V HN 0.442 nan 8.190 nan 0.000 0.467 331 A N 0.511 123.376 122.820 0.075 0.000 2.407 331 A HA 0.418 4.738 4.320 -0.000 0.000 0.248 331 A C 0.150 177.750 177.584 0.025 0.000 1.082 331 A CA 0.062 52.121 52.037 0.037 0.000 0.785 331 A CB 0.212 19.230 19.000 0.030 0.000 1.020 331 A HN 0.314 nan 8.150 nan 0.000 0.489 332 E N 1.733 121.939 120.200 0.010 0.000 2.265 332 E HA 0.285 4.635 4.350 -0.000 0.000 0.262 332 E C -1.521 175.079 176.600 -0.000 0.000 0.889 332 E CA -0.250 56.154 56.400 0.008 0.000 0.789 332 E CB 1.665 31.369 29.700 0.007 0.000 1.221 332 E HN 0.622 nan 8.360 nan 0.000 0.414 333 L N 4.877 126.100 121.223 0.002 0.000 2.261 333 L HA 0.318 4.658 4.340 -0.000 0.000 0.289 333 L C -1.941 174.928 176.870 -0.002 0.000 1.059 333 L CA -1.591 53.248 54.840 -0.002 0.000 0.816 333 L CB 0.664 42.723 42.059 0.000 0.000 1.191 333 L HN 0.154 nan 8.230 nan 0.000 0.431 334 P HA 0.156 nan 4.420 nan 0.000 0.269 334 P C -2.301 174.997 177.300 -0.003 0.000 1.209 334 P CA -0.770 62.328 63.100 -0.004 0.000 0.776 334 P CB -0.128 31.567 31.700 -0.007 0.000 0.876 335 P HA 0.205 nan 4.420 nan 0.000 0.272 335 P C -2.412 174.887 177.300 -0.003 0.000 1.223 335 P CA -0.930 62.169 63.100 -0.002 0.000 0.784 335 P CB -0.587 31.112 31.700 -0.001 0.000 0.923 336 P HA 0.108 nan 4.420 nan 0.000 0.269 336 P C -0.475 176.824 177.300 -0.003 0.000 1.217 336 P CA -0.083 63.016 63.100 -0.003 0.000 0.783 336 P CB 0.259 31.958 31.700 -0.002 0.000 0.898 337 V N -1.338 118.574 119.914 -0.003 0.000 3.102 337 V HA 0.699 4.819 4.120 -0.000 0.000 0.312 337 V C -2.633 173.459 176.094 -0.003 0.000 1.135 337 V CA -2.532 59.766 62.300 -0.003 0.000 1.022 337 V CB 0.681 32.501 31.823 -0.004 0.000 1.056 337 V HN 0.332 nan 8.190 nan 0.000 0.436 338 P HA 0.344 nan 4.420 nan 0.000 0.269 338 P C -0.170 177.128 177.300 -0.003 0.000 1.211 338 P CA 0.177 63.275 63.100 -0.003 0.000 0.781 338 P CB 0.407 32.105 31.700 -0.003 0.000 0.877 339 A N 2.477 125.296 122.820 -0.003 0.000 3.118 339 A HA 0.341 4.661 4.320 -0.000 0.000 0.256 339 A C -0.185 177.397 177.584 -0.003 0.000 1.667 339 A CA -0.123 51.912 52.037 -0.003 0.000 1.338 339 A CB -0.954 18.045 19.000 -0.003 0.000 1.127 339 A HN 0.484 nan 8.150 nan 0.000 0.634 340 R N -0.393 120.105 120.500 -0.003 0.000 2.584 340 R HA 0.460 4.800 4.340 -0.000 0.000 0.276 340 R C 0.235 176.533 176.300 -0.004 0.000 1.046 340 R CA -0.916 55.182 56.100 -0.003 0.000 0.906 340 R CB 0.145 30.443 30.300 -0.003 0.000 1.215 340 R HN 0.118 nan 8.270 nan 0.000 0.449 341 L N 1.338 122.558 121.223 -0.004 0.000 2.082 341 L HA -0.335 4.005 4.340 -0.000 0.000 0.223 341 L C 1.177 178.044 176.870 -0.004 0.000 1.086 341 L CA 2.154 56.991 54.840 -0.004 0.000 0.793 341 L CB -0.359 41.697 42.059 -0.004 0.000 0.896 341 L HN 0.804 nan 8.230 nan 0.000 0.441 342 E N 0.073 120.271 120.200 -0.004 0.000 2.054 342 E HA -0.295 4.054 4.350 -0.000 0.000 0.225 342 E C 2.101 178.699 176.600 -0.004 0.000 1.048 342 E CA 2.187 58.585 56.400 -0.004 0.000 0.899 342 E CB -0.946 28.752 29.700 -0.003 0.000 0.801 342 E HN 0.640 nan 8.360 nan 0.000 0.495 343 A N 0.233 123.050 122.820 -0.004 0.000 2.168 343 A HA -0.019 4.300 4.320 -0.000 0.000 0.215 343 A C 2.328 179.909 177.584 -0.006 0.000 1.152 343 A CA 0.756 52.790 52.037 -0.005 0.000 0.716 343 A CB -0.245 18.753 19.000 -0.004 0.000 0.794 343 A HN 0.129 nan 8.150 nan 0.000 0.465 344 V N -0.359 119.552 119.914 -0.006 0.000 2.379 344 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 344 V C 3.016 179.106 176.094 -0.008 0.000 1.044 344 V CA 1.768 64.064 62.300 -0.007 0.000 1.036 344 V CB -0.961 30.858 31.823 -0.007 0.000 0.664 344 V HN 0.578 nan 8.190 nan 0.000 0.453 345 A N -0.067 122.749 122.820 -0.007 0.000 1.972 345 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 345 A C 2.366 179.945 177.584 -0.008 0.000 1.169 345 A CA 2.029 54.061 52.037 -0.007 0.000 0.635 345 A CB -0.598 18.398 19.000 -0.006 0.000 0.810 345 A HN 0.552 nan 8.150 nan 0.000 0.446 346 A N -0.280 122.536 122.820 -0.007 0.000 1.897 346 A HA 0.287 4.607 4.320 -0.000 0.000 0.215 346 A C 2.453 180.032 177.584 -0.008 0.000 1.181 346 A CA 1.664 53.697 52.037 -0.007 0.000 0.620 346 A CB -0.915 18.082 19.000 -0.006 0.000 0.821 346 A HN 1.013 nan 8.150 nan 0.000 0.443 347 A N -0.326 122.489 122.820 -0.008 0.000 2.015 347 A HA 0.267 4.586 4.320 -0.000 0.000 0.219 347 A C 2.214 179.791 177.584 -0.012 0.000 1.163 347 A CA 1.641 53.672 52.037 -0.009 0.000 0.646 347 A CB -0.639 18.356 19.000 -0.009 0.000 0.806 347 A HN 1.008 nan 8.150 nan 0.000 0.448 348 A N -1.681 121.132 122.820 -0.012 0.000 2.208 348 A HA 0.412 4.732 4.320 -0.000 0.000 0.209 348 A C 1.718 179.294 177.584 -0.015 0.000 1.161 348 A CA 1.128 53.156 52.037 -0.014 0.000 0.782 348 A CB -0.864 18.128 19.000 -0.013 0.000 0.816 348 A HN 1.841 nan 8.150 nan 0.000 0.477 349 G N -1.141 107.651 108.800 -0.013 0.000 2.160 349 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 349 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 349 G C 0.068 174.961 174.900 -0.011 0.000 1.022 349 G CA 0.493 45.586 45.100 -0.013 0.000 0.741 349 G HN 0.425 nan 8.290 nan 0.000 0.508 350 L N 0.000 121.217 121.223 -0.010 0.000 2.949 350 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 350 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 350 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 350 L HN 0.000 nan 8.230 nan 0.000 0.502