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 3fn8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLAPYILEL LTSVNRTNGT ADLLVPLLRE LAKGRPVSRT TLAGILDWPA DATA SEQUENCE ERVAAVLEQA TSTEYDKDGN IIGYGLTLRE TSYVFEIDDR RLYAWCALDT DATA SEQUENCE LIFPALIGRT ARVSSHCAAT GAPVSLTVSP SEIQAVEPAG MAVSLVLPQE DATA SEQUENCE AADVRQSFCC HVHFFASVPT AEDWASKHQG LEGLAIVSVH EAFGLGQEFN DATA SEQUENCE RHLLQTMSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.350 176.300 0.084 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.641 32.600 0.068 0.000 1.302 2 K N 3.042 123.507 120.400 0.108 0.000 2.379 2 K HA 0.253 4.573 4.320 0.001 0.000 0.284 2 K C -0.640 176.087 176.600 0.212 0.000 1.044 2 K CA 0.073 56.434 56.287 0.123 0.000 0.974 2 K CB 0.415 32.973 32.500 0.096 0.000 0.962 2 K HN 0.818 nan 8.250 nan 0.000 0.474 3 L N 2.467 123.804 121.223 0.190 0.000 2.817 3 L HA 0.128 4.469 4.340 0.001 0.000 0.248 3 L C 2.094 179.114 176.870 0.249 0.000 1.133 3 L CA 0.257 55.268 54.840 0.285 0.000 0.935 3 L CB 0.114 42.252 42.059 0.130 0.000 1.266 3 L HN 0.796 nan 8.230 nan 0.000 0.535 4 A N 1.658 124.556 122.820 0.130 0.000 1.917 4 A HA -0.139 4.181 4.320 0.001 0.000 0.219 4 A C -0.230 177.367 177.584 0.021 0.000 1.182 4 A CA 1.823 53.892 52.037 0.054 0.000 0.633 4 A CB -1.600 17.414 19.000 0.024 0.000 0.819 4 A HN 0.243 nan 8.150 nan 0.000 0.448 5 P HA -0.164 nan 4.420 nan 0.000 0.215 5 P C 0.890 178.084 177.300 -0.177 0.000 1.153 5 P CA 1.332 64.342 63.100 -0.149 0.000 0.853 5 P CB -0.219 31.310 31.700 -0.286 0.000 0.788 6 Y N -0.915 119.394 120.300 0.016 0.000 2.163 6 Y HA -0.113 4.438 4.550 0.001 0.000 0.288 6 Y C 2.378 178.276 175.900 -0.003 0.000 1.136 6 Y CA 0.854 58.967 58.100 0.022 0.000 1.147 6 Y CB -1.368 37.124 38.460 0.054 0.000 0.987 6 Y HN -0.144 nan 8.280 nan 0.000 0.509 7 I N -0.576 120.094 120.570 0.166 0.000 2.163 7 I HA -0.308 3.862 4.170 0.001 0.000 0.243 7 I C 2.357 178.499 176.117 0.043 0.000 1.085 7 I CA 1.203 62.564 61.300 0.101 0.000 1.347 7 I CB -0.518 37.498 38.000 0.026 0.000 1.044 7 I HN 0.212 nan 8.210 nan 0.000 0.408 8 L N 0.755 121.967 121.223 -0.018 0.000 2.012 8 L HA -0.205 4.136 4.340 0.001 0.000 0.210 8 L C 2.441 179.300 176.870 -0.018 0.000 1.073 8 L CA 1.984 56.799 54.840 -0.042 0.000 0.748 8 L CB -0.705 41.320 42.059 -0.056 0.000 0.891 8 L HN 0.166 nan 8.230 nan 0.000 0.431 9 E N -0.593 119.588 120.200 -0.032 0.000 2.208 9 E HA -0.137 4.213 4.350 0.001 0.000 0.193 9 E C 2.283 178.851 176.600 -0.053 0.000 0.988 9 E CA 0.828 57.201 56.400 -0.045 0.000 0.828 9 E CB -0.371 29.287 29.700 -0.070 0.000 0.763 9 E HN 0.399 nan 8.360 nan 0.000 0.478 10 L N 0.670 121.863 121.223 -0.050 0.000 2.017 10 L HA -0.195 4.145 4.340 0.001 0.000 0.208 10 L C 2.363 179.323 176.870 0.149 0.000 1.073 10 L CA 1.375 56.161 54.840 -0.090 0.000 0.745 10 L CB -0.599 41.365 42.059 -0.158 0.000 0.894 10 L HN 0.185 nan 8.230 nan 0.000 0.432 11 L N -3.526 117.848 121.223 0.252 0.000 2.341 11 L HA 0.059 4.399 4.340 0.001 0.000 0.214 11 L C 2.232 179.163 176.870 0.102 0.000 1.115 11 L CA 1.496 56.478 54.840 0.237 0.000 0.820 11 L CB -1.853 40.241 42.059 0.060 0.000 0.944 11 L HN 0.244 nan 8.230 nan 0.000 0.452 12 T N -2.928 111.660 114.554 0.057 0.000 3.023 12 T HA -0.064 4.286 4.350 0.001 0.000 0.266 12 T C 1.933 176.658 174.700 0.041 0.000 1.093 12 T CA 0.940 63.060 62.100 0.034 0.000 1.129 12 T CB -0.695 68.180 68.868 0.011 0.000 0.899 12 T HN 0.584 nan 8.240 nan 0.000 0.491 13 S N 1.930 117.656 115.700 0.043 0.000 2.406 13 S HA -0.065 4.406 4.470 0.001 0.000 0.228 13 S C 2.133 176.788 174.600 0.091 0.000 1.020 13 S CA 0.874 59.101 58.200 0.045 0.000 0.965 13 S CB -0.824 62.374 63.200 -0.004 0.000 0.798 13 S HN 0.662 nan 8.310 nan 0.000 0.488 14 V N -0.784 119.205 119.914 0.126 0.000 2.992 14 V HA 0.254 4.375 4.120 0.001 0.000 0.250 14 V C 1.568 177.727 176.094 0.108 0.000 1.090 14 V CA 0.914 63.306 62.300 0.153 0.000 1.101 14 V CB -0.984 30.974 31.823 0.226 0.000 0.743 14 V HN 0.289 nan 8.190 nan 0.000 0.468 15 N N 0.734 119.482 118.700 0.080 0.000 2.461 15 N HA 0.114 4.855 4.740 0.001 0.000 0.188 15 N C 0.820 176.356 175.510 0.044 0.000 1.134 15 N CA 0.177 53.258 53.050 0.052 0.000 0.878 15 N CB -0.350 38.157 38.487 0.033 0.000 0.972 15 N HN 0.553 nan 8.380 nan 0.000 0.456 16 R N 0.769 121.298 120.500 0.050 0.000 2.817 16 R HA 0.014 4.354 4.340 0.001 0.000 0.264 16 R C 0.152 176.473 176.300 0.035 0.000 1.009 16 R CA 0.480 56.605 56.100 0.040 0.000 1.133 16 R CB 0.149 30.478 30.300 0.048 0.000 1.013 16 R HN 0.033 nan 8.270 nan 0.000 0.453 17 T N 3.325 117.893 114.554 0.023 0.000 2.849 17 T HA -0.055 4.295 4.350 0.001 0.000 0.289 17 T C 0.388 175.100 174.700 0.020 0.000 1.010 17 T CA 0.506 62.614 62.100 0.014 0.000 1.161 17 T CB -0.186 68.686 68.868 0.007 0.000 0.989 17 T HN 0.704 nan 8.240 nan 0.000 0.523 18 N N 0.305 119.012 118.700 0.012 0.000 2.727 18 N HA -0.148 4.592 4.740 0.001 0.000 0.249 18 N C 0.460 176.001 175.510 0.052 0.000 1.048 18 N CA 0.643 53.706 53.050 0.021 0.000 0.714 18 N CB -0.903 37.592 38.487 0.012 0.000 0.959 18 N HN 0.867 nan 8.380 nan 0.000 0.544 19 G N -0.999 107.840 108.800 0.064 0.000 2.522 19 G HA2 0.391 4.351 3.960 0.001 0.000 0.304 19 G HA3 0.391 4.351 3.960 0.001 0.000 0.304 19 G C 1.037 175.997 174.900 0.100 0.000 1.210 19 G CA -0.014 45.136 45.100 0.084 0.000 0.960 19 G HN 0.251 nan 8.290 nan 0.000 0.497 20 T N -2.139 112.475 114.554 0.099 0.000 3.160 20 T HA 0.220 4.570 4.350 0.001 0.000 0.257 20 T C 2.343 177.102 174.700 0.099 0.000 1.147 20 T CA 1.070 63.208 62.100 0.064 0.000 1.064 20 T CB -0.002 68.869 68.868 0.004 0.000 0.949 20 T HN 0.736 nan 8.240 nan 0.000 0.526 21 A N 3.040 125.930 122.820 0.118 0.000 1.894 21 A HA -0.312 4.009 4.320 0.001 0.000 0.220 21 A C 1.972 179.606 177.584 0.083 0.000 1.237 21 A CA 2.501 54.596 52.037 0.098 0.000 0.660 21 A CB -1.207 17.840 19.000 0.079 0.000 0.835 21 A HN 0.562 nan 8.150 nan 0.000 0.461 22 D N -1.201 119.276 120.400 0.128 0.000 2.234 22 D HA 0.027 4.668 4.640 0.001 0.000 0.205 22 D C 1.785 178.060 176.300 -0.041 0.000 0.962 22 D CA 0.904 54.975 54.000 0.117 0.000 0.855 22 D CB -0.059 40.943 40.800 0.335 0.000 0.951 22 D HN 0.472 nan 8.370 nan 0.000 0.500 23 L N -0.021 121.164 121.223 -0.065 0.000 2.341 23 L HA 0.080 4.420 4.340 0.001 0.000 0.214 23 L C 1.729 178.505 176.870 -0.156 0.000 1.115 23 L CA 0.361 55.059 54.840 -0.237 0.000 0.820 23 L CB 0.063 42.000 42.059 -0.203 0.000 0.944 23 L HN 0.009 nan 8.230 nan 0.000 0.452 24 L N -0.300 120.890 121.223 -0.056 0.000 1.970 24 L HA -0.197 4.143 4.340 0.001 0.000 0.212 24 L C 2.337 179.182 176.870 -0.041 0.000 1.071 24 L CA 2.233 57.074 54.840 0.001 0.000 0.751 24 L CB -0.723 41.403 42.059 0.112 0.000 0.889 24 L HN 0.094 nan 8.230 nan 0.000 0.432 25 V N 0.266 120.159 119.914 -0.035 0.000 2.255 25 V HA -0.206 3.914 4.120 0.001 0.000 0.247 25 V C -0.041 176.002 176.094 -0.085 0.000 1.051 25 V CA 2.400 64.673 62.300 -0.045 0.000 1.018 25 V CB -2.031 29.779 31.823 -0.023 0.000 0.641 25 V HN 0.381 nan 8.190 nan 0.000 0.445 26 P HA -0.140 nan 4.420 nan 0.000 0.216 26 P C 1.880 179.099 177.300 -0.135 0.000 1.150 26 P CA 1.122 64.145 63.100 -0.129 0.000 0.837 26 P CB -0.069 31.523 31.700 -0.179 0.000 0.786 27 L N -1.037 120.096 121.223 -0.150 0.000 2.056 27 L HA -0.097 4.244 4.340 0.001 0.000 0.207 27 L C 2.167 178.944 176.870 -0.154 0.000 1.078 27 L CA 1.701 56.453 54.840 -0.147 0.000 0.749 27 L CB -1.351 40.613 42.059 -0.158 0.000 0.901 27 L HN -0.129 nan 8.230 nan 0.000 0.433 28 L N -0.870 120.245 121.223 -0.180 0.000 2.046 28 L HA -0.199 4.141 4.340 0.001 0.000 0.208 28 L C 2.761 179.519 176.870 -0.187 0.000 1.077 28 L CA 1.325 56.004 54.840 -0.268 0.000 0.747 28 L CB -0.468 41.386 42.059 -0.340 0.000 0.896 28 L HN 0.229 nan 8.230 nan 0.000 0.432 29 R N -0.475 119.952 120.500 -0.121 0.000 2.096 29 R HA -0.143 4.197 4.340 0.001 0.000 0.235 29 R C 2.233 178.491 176.300 -0.069 0.000 1.127 29 R CA 0.982 57.038 56.100 -0.075 0.000 0.968 29 R CB -0.126 30.140 30.300 -0.057 0.000 0.861 29 R HN 0.329 nan 8.270 nan 0.000 0.440 30 E N 0.787 120.937 120.200 -0.084 0.000 2.046 30 E HA -0.104 4.246 4.350 0.001 0.000 0.190 30 E C 2.134 178.695 176.600 -0.065 0.000 0.982 30 E CA 0.845 57.204 56.400 -0.069 0.000 0.800 30 E CB -0.169 29.487 29.700 -0.074 0.000 0.756 30 E HN 0.305 nan 8.360 nan 0.000 0.449 31 L N 0.752 121.919 121.223 -0.093 0.000 2.079 31 L HA -0.173 4.167 4.340 0.001 0.000 0.210 31 L C 2.422 179.251 176.870 -0.067 0.000 1.081 31 L CA 1.104 55.889 54.840 -0.092 0.000 0.752 31 L CB -0.487 41.480 42.059 -0.153 0.000 0.896 31 L HN 0.061 nan 8.230 nan 0.000 0.433 32 A N -0.117 122.662 122.820 -0.069 0.000 2.076 32 A HA -0.219 4.102 4.320 0.001 0.000 0.220 32 A C 2.166 179.753 177.584 0.004 0.000 1.160 32 A CA 1.490 53.520 52.037 -0.011 0.000 0.653 32 A CB -0.364 18.640 19.000 0.007 0.000 0.801 32 A HN 0.377 nan 8.150 nan 0.000 0.455 33 K N -1.432 118.962 120.400 -0.011 0.000 2.504 33 K HA 0.150 4.471 4.320 0.001 0.000 0.195 33 K C 1.125 177.726 176.600 0.002 0.000 1.036 33 K CA 0.471 56.755 56.287 -0.005 0.000 0.984 33 K CB -0.180 32.313 32.500 -0.011 0.000 0.788 33 K HN 0.682 nan 8.250 nan 0.000 0.488 34 G N 1.741 110.544 108.800 0.005 0.000 2.136 34 G HA2 -0.230 3.730 3.960 0.001 0.000 0.242 34 G HA3 -0.230 3.730 3.960 0.001 0.000 0.242 34 G C -0.301 174.612 174.900 0.021 0.000 0.989 34 G CA -0.122 44.988 45.100 0.018 0.000 0.682 34 G HN 0.092 nan 8.290 nan 0.000 0.522 35 R N -0.374 120.133 120.500 0.012 0.000 2.803 35 R HA 0.547 4.887 4.340 0.001 0.000 0.276 35 R C -2.780 173.528 176.300 0.013 0.000 0.978 35 R CA -2.236 53.873 56.100 0.016 0.000 0.939 35 R CB 0.753 31.059 30.300 0.010 0.000 1.179 35 R HN 0.014 nan 8.270 nan 0.000 0.472 36 P HA 0.022 nan 4.420 nan 0.000 0.265 36 P C -0.568 176.742 177.300 0.016 0.000 1.187 36 P CA -0.032 63.084 63.100 0.026 0.000 0.766 36 P CB 0.462 32.186 31.700 0.041 0.000 0.820 37 V N 2.732 122.653 119.914 0.011 0.000 2.384 37 V HA 0.301 4.422 4.120 0.001 0.000 0.287 37 V C 0.542 176.649 176.094 0.021 0.000 1.020 37 V CA -0.533 61.767 62.300 -0.000 0.000 0.850 37 V CB 1.203 33.008 31.823 -0.030 0.000 0.987 37 V HN 0.657 nan 8.190 nan 0.000 0.436 38 S N 4.807 120.518 115.700 0.019 0.000 2.617 38 S HA 0.387 4.858 4.470 0.001 0.000 0.269 38 S C 0.926 175.540 174.600 0.024 0.000 1.292 38 S CA -0.526 57.694 58.200 0.033 0.000 1.010 38 S CB 1.259 64.475 63.200 0.025 0.000 0.944 38 S HN 0.633 nan 8.310 nan 0.000 0.536 39 R N 0.284 120.808 120.500 0.040 0.000 2.115 39 R HA -0.047 4.293 4.340 0.001 0.000 0.230 39 R C 2.469 178.781 176.300 0.021 0.000 1.111 39 R CA 1.749 57.870 56.100 0.035 0.000 0.976 39 R CB -0.865 29.467 30.300 0.053 0.000 0.870 39 R HN 0.965 nan 8.270 nan 0.000 0.445 40 T N -2.379 112.186 114.554 0.019 0.000 2.821 40 T HA -0.073 4.277 4.350 0.001 0.000 0.267 40 T C 1.930 176.630 174.700 -0.000 0.000 1.046 40 T CA 1.614 63.722 62.100 0.014 0.000 1.139 40 T CB -0.407 68.470 68.868 0.015 0.000 0.871 40 T HN 0.050 nan 8.240 nan 0.000 0.454 41 T N 2.302 116.852 114.554 -0.008 0.000 2.674 41 T HA 0.092 4.443 4.350 0.001 0.000 0.265 41 T C 1.898 176.569 174.700 -0.048 0.000 1.039 41 T CA 1.176 63.262 62.100 -0.023 0.000 1.150 41 T CB -0.566 68.289 68.868 -0.021 0.000 0.864 41 T HN 0.238 nan 8.240 nan 0.000 0.427 42 L N 0.533 121.721 121.223 -0.058 0.000 2.042 42 L HA -0.167 4.173 4.340 0.001 0.000 0.210 42 L C 2.996 179.787 176.870 -0.131 0.000 1.076 42 L CA 1.369 56.142 54.840 -0.111 0.000 0.749 42 L CB -0.670 41.324 42.059 -0.109 0.000 0.893 42 L HN 0.285 nan 8.230 nan 0.000 0.432 43 A N 0.061 122.849 122.820 -0.053 0.000 1.883 43 A HA -0.183 4.137 4.320 0.001 0.000 0.217 43 A C 2.358 179.931 177.584 -0.019 0.000 1.186 43 A CA 1.870 53.906 52.037 -0.002 0.000 0.624 43 A CB -1.356 17.676 19.000 0.053 0.000 0.822 43 A HN 0.471 nan 8.150 nan 0.000 0.444 44 G N -0.101 108.686 108.800 -0.022 0.000 2.440 44 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 44 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 44 G C 1.528 176.400 174.900 -0.048 0.000 1.154 44 G CA 1.226 46.314 45.100 -0.021 0.000 0.767 44 G HN 0.495 nan 8.290 nan 0.000 0.552 45 I N 0.123 120.642 120.570 -0.085 0.000 2.202 45 I HA -0.078 4.092 4.170 0.001 0.000 0.242 45 I C 2.552 178.574 176.117 -0.158 0.000 1.091 45 I CA 0.759 61.992 61.300 -0.111 0.000 1.368 45 I CB -0.133 37.791 38.000 -0.128 0.000 1.058 45 I HN 0.095 nan 8.210 nan 0.000 0.410 46 L N -0.203 120.859 121.223 -0.267 0.000 2.395 46 L HA -0.066 4.275 4.340 0.001 0.000 0.218 46 L C 0.422 177.189 176.870 -0.171 0.000 1.130 46 L CA 0.398 54.966 54.840 -0.454 0.000 0.826 46 L CB -0.380 40.986 42.059 -1.156 0.000 0.941 46 L HN 0.289 nan 8.230 nan 0.000 0.451 47 D N -1.194 119.195 120.400 -0.019 0.000 2.699 47 D HA -0.209 4.431 4.640 0.001 0.000 0.239 47 D C -0.991 175.516 176.300 0.345 0.000 1.136 47 D CA 0.388 54.463 54.000 0.125 0.000 0.668 47 D CB -0.598 40.264 40.800 0.104 0.000 1.060 47 D HN 0.078 nan 8.370 nan 0.000 0.429 48 W N -0.054 121.242 121.300 -0.008 0.000 2.639 48 W HA 0.527 5.187 4.660 0.000 0.000 0.347 48 W C -1.833 174.682 176.519 -0.006 0.000 1.067 48 W CA -2.366 54.974 57.345 -0.008 0.000 1.218 48 W CB 0.050 29.504 29.460 -0.010 0.000 1.393 48 W HN -0.075 nan 8.180 nan 0.000 0.557 49 P HA 0.158 nan 4.420 nan 0.000 0.272 49 P C 0.526 177.902 177.300 0.125 0.000 1.223 49 P CA 0.128 63.289 63.100 0.102 0.000 0.784 49 P CB 0.704 32.422 31.700 0.031 0.000 0.923 50 A N 2.062 124.935 122.820 0.088 0.000 1.948 50 A HA -0.272 4.049 4.320 0.001 0.000 0.220 50 A C 2.121 179.750 177.584 0.074 0.000 1.177 50 A CA 1.989 54.074 52.037 0.081 0.000 0.636 50 A CB -1.232 17.798 19.000 0.050 0.000 0.815 50 A HN 0.720 nan 8.150 nan 0.000 0.449 51 E N -0.580 119.648 120.200 0.047 0.000 2.097 51 E HA -0.265 4.086 4.350 0.001 0.000 0.196 51 E C 2.307 178.923 176.600 0.028 0.000 1.000 51 E CA 1.474 57.889 56.400 0.024 0.000 0.804 51 E CB -0.138 29.562 29.700 -0.001 0.000 0.740 51 E HN 0.628 nan 8.360 nan 0.000 0.454 52 R N -0.131 120.385 120.500 0.027 0.000 2.090 52 R HA -0.082 4.258 4.340 0.001 0.000 0.228 52 R C 2.305 178.711 176.300 0.178 0.000 1.110 52 R CA 1.080 57.172 56.100 -0.013 0.000 0.973 52 R CB 0.056 30.207 30.300 -0.249 0.000 0.869 52 R HN 0.100 nan 8.270 nan 0.000 0.440 53 V N 0.939 121.039 119.914 0.309 0.000 2.358 53 V HA -0.202 3.918 4.120 0.001 0.000 0.246 53 V C 2.455 178.645 176.094 0.161 0.000 1.047 53 V CA 1.920 64.401 62.300 0.302 0.000 1.035 53 V CB -0.694 31.251 31.823 0.204 0.000 0.658 53 V HN 0.483 nan 8.190 nan 0.000 0.452 54 A N 0.027 122.914 122.820 0.112 0.000 1.933 54 A HA -0.070 4.250 4.320 0.001 0.000 0.218 54 A C 2.407 180.031 177.584 0.067 0.000 1.175 54 A CA 1.980 54.062 52.037 0.075 0.000 0.628 54 A CB -0.712 18.316 19.000 0.047 0.000 0.814 54 A HN 0.561 nan 8.150 nan 0.000 0.444 55 A N -0.649 122.206 122.820 0.059 0.000 1.930 55 A HA 0.053 4.374 4.320 0.001 0.000 0.217 55 A C 2.221 179.837 177.584 0.053 0.000 1.175 55 A CA 1.682 53.742 52.037 0.040 0.000 0.627 55 A CB -0.775 18.231 19.000 0.010 0.000 0.815 55 A HN 0.342 nan 8.150 nan 0.000 0.443 56 V N 0.063 120.027 119.914 0.084 0.000 2.270 56 V HA -0.223 3.897 4.120 0.001 0.000 0.245 56 V C 2.528 178.654 176.094 0.053 0.000 1.043 56 V CA 1.903 64.256 62.300 0.088 0.000 1.014 56 V CB -0.737 31.191 31.823 0.176 0.000 0.645 56 V HN 0.570 nan 8.190 nan 0.000 0.447 57 L N -0.387 120.870 121.223 0.057 0.000 2.191 57 L HA -0.187 4.153 4.340 0.001 0.000 0.212 57 L C 2.502 179.438 176.870 0.111 0.000 1.103 57 L CA 1.415 56.290 54.840 0.059 0.000 0.769 57 L CB -0.583 41.544 42.059 0.114 0.000 0.908 57 L HN 0.402 nan 8.230 nan 0.000 0.438 58 E N -0.248 120.008 120.200 0.093 0.000 2.110 58 E HA -0.250 4.100 4.350 0.001 0.000 0.193 58 E C 2.230 178.881 176.600 0.086 0.000 0.988 58 E CA 1.101 57.552 56.400 0.085 0.000 0.804 58 E CB 0.025 29.757 29.700 0.054 0.000 0.745 58 E HN 0.548 nan 8.360 nan 0.000 0.458 59 Q N -0.422 119.423 119.800 0.076 0.000 2.245 59 Q HA 0.039 4.379 4.340 0.001 0.000 0.201 59 Q C 0.615 176.679 176.000 0.106 0.000 0.955 59 Q CA 0.474 56.324 55.803 0.078 0.000 0.870 59 Q CB 0.296 29.073 28.738 0.064 0.000 0.945 59 Q HN 0.060 nan 8.270 nan 0.000 0.461 60 A N 1.357 124.247 122.820 0.117 0.000 2.981 60 A HA 0.067 4.387 4.320 0.001 0.000 0.280 60 A C 1.125 178.837 177.584 0.214 0.000 1.743 60 A CA 0.129 52.279 52.037 0.188 0.000 1.430 60 A CB -0.260 18.810 19.000 0.116 0.000 1.085 60 A HN 0.145 nan 8.150 nan 0.000 0.597 61 T N 0.430 115.089 114.554 0.176 0.000 2.929 61 T HA -0.105 4.245 4.350 0.001 0.000 0.271 61 T C 1.792 176.578 174.700 0.143 0.000 1.085 61 T CA 2.330 64.517 62.100 0.146 0.000 1.125 61 T CB -0.186 68.740 68.868 0.097 0.000 0.874 61 T HN 0.553 nan 8.240 nan 0.000 0.494 62 S N 0.782 116.583 115.700 0.168 0.000 2.527 62 S HA 0.080 4.551 4.470 0.001 0.000 0.222 62 S C 0.870 175.591 174.600 0.201 0.000 0.985 62 S CA -0.025 58.212 58.200 0.061 0.000 0.921 62 S CB -0.080 63.062 63.200 -0.097 0.000 0.772 62 S HN 0.556 nan 8.310 nan 0.000 0.529 63 T N 3.569 118.324 114.554 0.335 0.000 2.923 63 T HA 0.007 4.357 4.350 0.001 0.000 0.304 63 T C 0.105 174.786 174.700 -0.033 0.000 1.044 63 T CA 0.628 62.857 62.100 0.215 0.000 1.141 63 T CB 0.274 69.112 68.868 -0.048 0.000 1.023 63 T HN 0.336 nan 8.240 nan 0.000 0.533 64 E N 1.614 121.792 120.200 -0.038 0.000 2.175 64 E HA 0.418 4.768 4.350 0.001 0.000 0.278 64 E C -0.945 175.491 176.600 -0.274 0.000 0.969 64 E CA -0.520 55.853 56.400 -0.046 0.000 0.796 64 E CB 0.980 30.763 29.700 0.138 0.000 1.104 64 E HN 0.558 nan 8.360 nan 0.000 0.395 65 Y N 0.854 121.216 120.300 0.103 0.000 2.598 65 Y HA 0.230 4.781 4.550 0.001 0.000 0.340 65 Y C 0.279 176.215 175.900 0.060 0.000 1.038 65 Y CA -0.988 57.157 58.100 0.074 0.000 1.100 65 Y CB 1.173 39.668 38.460 0.058 0.000 1.281 65 Y HN 0.545 nan 8.280 nan 0.000 0.488 66 D N -1.027 119.511 120.400 0.229 0.000 2.569 66 D HA 0.197 4.837 4.640 0.001 0.000 0.266 66 D C 0.513 176.880 176.300 0.112 0.000 1.164 66 D CA -0.826 53.256 54.000 0.137 0.000 1.071 66 D CB 0.532 41.391 40.800 0.099 0.000 1.183 66 D HN 0.566 nan 8.370 nan 0.000 0.613 67 K N -1.008 119.436 120.400 0.073 0.000 2.286 67 K HA -0.151 4.169 4.320 0.001 0.000 0.203 67 K C 0.184 176.808 176.600 0.039 0.000 1.045 67 K CA 1.436 57.753 56.287 0.049 0.000 0.935 67 K CB -0.232 32.290 32.500 0.038 0.000 0.737 67 K HN 0.233 nan 8.250 nan 0.000 0.460 68 D N -0.038 120.392 120.400 0.049 0.000 2.349 68 D HA 0.075 4.716 4.640 0.001 0.000 0.214 68 D C 0.886 177.207 176.300 0.034 0.000 1.063 68 D CA 0.798 54.820 54.000 0.036 0.000 0.847 68 D CB 0.849 41.672 40.800 0.039 0.000 0.933 68 D HN 0.502 nan 8.370 nan 0.000 0.513 69 G N 1.462 110.293 108.800 0.051 0.000 2.148 69 G HA2 -0.259 3.702 3.960 0.001 0.000 0.254 69 G HA3 -0.259 3.702 3.960 0.001 0.000 0.254 69 G C 0.237 175.239 174.900 0.169 0.000 0.981 69 G CA -0.284 44.828 45.100 0.020 0.000 0.670 69 G HN 0.178 nan 8.290 nan 0.000 0.528 70 N N -0.079 118.731 118.700 0.184 0.000 2.513 70 N HA 0.484 5.224 4.740 0.001 0.000 0.274 70 N C 0.736 176.387 175.510 0.234 0.000 1.189 70 N CA -0.317 52.842 53.050 0.182 0.000 0.975 70 N CB 0.711 39.257 38.487 0.098 0.000 1.157 70 N HN 0.297 nan 8.380 nan 0.000 0.465 71 I N 1.914 122.565 120.570 0.136 0.000 2.416 71 I HA 0.039 4.210 4.170 0.001 0.000 0.288 71 I C 1.086 177.191 176.117 -0.020 0.000 1.051 71 I CA -0.007 61.282 61.300 -0.017 0.000 1.375 71 I CB 0.538 38.500 38.000 -0.064 0.000 1.407 71 I HN 0.433 nan 8.210 nan 0.000 0.516 72 I N 4.312 124.859 120.570 -0.039 0.000 4.139 72 I HA 0.309 4.479 4.170 0.001 0.000 0.320 72 I C 0.894 177.022 176.117 0.017 0.000 1.290 72 I CA 0.244 61.552 61.300 0.014 0.000 1.253 72 I CB 0.698 38.730 38.000 0.054 0.000 1.122 72 I HN 0.617 nan 8.210 nan 0.000 0.421 73 G N -0.479 108.325 108.800 0.006 0.000 2.659 73 G HA2 0.432 4.392 3.960 0.001 0.000 0.291 73 G HA3 0.432 4.392 3.960 0.001 0.000 0.291 73 G C -2.060 172.861 174.900 0.036 0.000 1.379 73 G CA -0.262 44.863 45.100 0.042 0.000 1.254 73 G HN -0.161 nan 8.290 nan 0.000 0.590 74 Y N 2.598 122.608 120.300 -0.484 0.000 2.325 74 Y HA 0.471 5.021 4.550 0.001 0.000 0.336 74 Y C 0.949 176.205 175.900 -1.074 0.000 1.130 74 Y CA 0.336 58.006 58.100 -0.718 0.000 1.264 74 Y CB 1.062 39.334 38.460 -0.314 0.000 1.128 74 Y HN 1.645 nan 8.280 nan 0.000 0.469 75 G N 3.356 110.691 108.800 -2.441 0.000 4.236 75 G HA2 -0.378 3.582 3.960 0.001 0.000 0.222 75 G HA3 -0.378 3.582 3.960 0.001 0.000 0.222 75 G C -0.448 173.918 174.900 -0.890 0.000 1.354 75 G CA 0.495 44.801 45.100 -1.324 0.000 0.966 75 G HN 0.785 nan 8.290 nan 0.000 0.624 76 L N 1.927 122.646 121.223 -0.841 0.000 2.312 76 L HA 0.789 5.130 4.340 0.001 0.000 0.281 76 L C 0.379 176.997 176.870 -0.420 0.000 1.070 76 L CA 0.903 55.386 54.840 -0.594 0.000 0.805 76 L CB 1.839 43.406 42.059 -0.821 0.000 1.174 76 L HN 0.661 nan 8.230 nan 0.000 0.434 77 T N 4.031 118.492 114.554 -0.154 0.000 2.883 77 T HA 0.446 4.797 4.350 0.001 0.000 0.301 77 T C 0.570 175.371 174.700 0.168 0.000 1.158 77 T CA -0.605 61.511 62.100 0.025 0.000 1.007 77 T CB 0.874 69.859 68.868 0.195 0.000 1.186 77 T HN 0.565 nan 8.240 nan 0.000 0.499 78 L N 1.340 122.659 121.223 0.161 0.000 2.585 78 L HA 0.400 4.740 4.340 0.001 0.000 0.226 78 L C 1.359 178.361 176.870 0.220 0.000 1.113 78 L CA -0.050 54.911 54.840 0.203 0.000 0.876 78 L CB -0.043 42.087 42.059 0.119 0.000 1.072 78 L HN 0.302 nan 8.230 nan 0.000 0.468 79 R N 1.745 122.342 120.500 0.162 0.000 2.308 79 R HA 0.161 4.501 4.340 0.001 0.000 0.305 79 R C 0.067 176.273 176.300 -0.157 0.000 1.053 79 R CA -0.336 55.789 56.100 0.042 0.000 0.957 79 R CB 1.185 31.521 30.300 0.060 0.000 1.022 79 R HN 0.091 nan 8.270 nan 0.000 0.461 80 E N 2.040 121.968 120.200 -0.454 0.000 2.465 80 E HA -0.055 4.295 4.350 0.001 0.000 0.260 80 E C -0.300 175.972 176.600 -0.547 0.000 0.980 80 E CA 0.438 56.199 56.400 -1.066 0.000 0.927 80 E CB 0.643 29.962 29.700 -0.635 0.000 0.934 80 E HN 0.644 nan 8.360 nan 0.000 0.459 81 T N -0.114 114.147 114.554 -0.489 0.000 2.742 81 T HA 0.259 4.610 4.350 0.001 0.000 0.282 81 T C 0.780 175.484 174.700 0.006 0.000 1.025 81 T CA -0.177 61.896 62.100 -0.045 0.000 1.020 81 T CB 1.113 70.124 68.868 0.239 0.000 1.317 81 T HN 0.330 nan 8.240 nan 0.000 0.538 82 S N -1.127 114.533 115.700 -0.067 0.000 2.603 82 S HA 0.166 4.637 4.470 0.001 0.000 0.220 82 S C -0.432 173.952 174.600 -0.360 0.000 0.967 82 S CA -0.329 57.725 58.200 -0.245 0.000 0.920 82 S CB -0.928 62.028 63.200 -0.408 0.000 0.773 82 S HN 0.652 nan 8.310 nan 0.000 0.529 83 Y N 1.327 121.780 120.300 0.255 0.000 2.388 83 Y HA 0.573 5.123 4.550 0.001 0.000 0.328 83 Y C -0.266 175.843 175.900 0.349 0.000 0.963 83 Y CA -1.201 57.067 58.100 0.281 0.000 1.240 83 Y CB 1.022 39.620 38.460 0.230 0.000 1.118 83 Y HN -0.113 nan 8.280 nan 0.000 0.484 84 V N 4.823 124.948 119.914 0.351 0.000 2.461 84 V HA 0.171 4.292 4.120 0.001 0.000 0.275 84 V C -0.655 175.544 176.094 0.175 0.000 1.047 84 V CA -0.499 61.910 62.300 0.181 0.000 0.955 84 V CB 0.868 32.736 31.823 0.074 0.000 0.988 84 V HN 0.613 nan 8.190 nan 0.000 0.471 85 F N 4.318 124.221 119.950 -0.078 0.000 2.552 85 F HA 0.453 4.981 4.527 0.001 0.000 0.369 85 F C 0.330 176.077 175.800 -0.088 0.000 1.112 85 F CA -0.425 57.561 58.000 -0.022 0.000 1.129 85 F CB 0.872 39.909 39.000 0.061 0.000 1.360 85 F HN 0.517 nan 8.300 nan 0.000 0.473 86 E N 6.507 126.536 120.200 -0.285 0.000 2.081 86 E HA 0.290 4.640 4.350 0.001 0.000 0.281 86 E C -0.818 175.595 176.600 -0.311 0.000 0.986 86 E CA -0.367 55.892 56.400 -0.235 0.000 0.796 86 E CB 1.584 31.180 29.700 -0.173 0.000 1.085 86 E HN 0.447 nan 8.360 nan 0.000 0.398 87 I N 3.970 124.414 120.570 -0.209 0.000 2.465 87 I HA 0.194 4.365 4.170 0.001 0.000 0.291 87 I C -0.093 175.978 176.117 -0.076 0.000 1.014 87 I CA -0.047 61.156 61.300 -0.163 0.000 1.093 87 I CB 0.730 38.675 38.000 -0.092 0.000 1.267 87 I HN 0.640 nan 8.210 nan 0.000 0.431 88 D N 4.776 125.134 120.400 -0.070 0.000 3.798 88 D HA -0.274 4.366 4.640 0.001 0.000 0.150 88 D C 0.115 176.384 176.300 -0.052 0.000 0.953 88 D CA 1.334 55.305 54.000 -0.048 0.000 1.089 88 D CB -0.234 40.550 40.800 -0.028 0.000 0.535 88 D HN 0.639 nan 8.370 nan 0.000 0.563 89 D N 0.657 121.034 120.400 -0.038 0.000 2.369 89 D HA 0.130 4.770 4.640 0.001 0.000 0.211 89 D C 0.183 176.462 176.300 -0.035 0.000 1.077 89 D CA 0.202 54.180 54.000 -0.036 0.000 0.842 89 D CB 0.236 41.021 40.800 -0.025 0.000 0.947 89 D HN 0.070 nan 8.370 nan 0.000 0.509 90 R N 0.566 121.046 120.500 -0.034 0.000 2.357 90 R HA 0.322 4.663 4.340 0.001 0.000 0.296 90 R C 0.398 176.665 176.300 -0.055 0.000 1.052 90 R CA -0.352 55.731 56.100 -0.028 0.000 0.988 90 R CB 1.238 31.534 30.300 -0.008 0.000 1.025 90 R HN -0.153 nan 8.270 nan 0.000 0.469 91 R N 4.536 124.994 120.500 -0.069 0.000 2.204 91 R HA 0.283 4.624 4.340 0.001 0.000 0.341 91 R C -0.788 175.366 176.300 -0.244 0.000 1.035 91 R CA -0.135 55.868 56.100 -0.162 0.000 0.887 91 R CB 0.115 30.337 30.300 -0.132 0.000 1.114 91 R HN 0.517 nan 8.270 nan 0.000 0.473 92 L N 3.697 124.765 121.223 -0.259 0.000 2.260 92 L HA 0.630 4.970 4.340 0.001 0.000 0.265 92 L C -0.904 175.712 176.870 -0.423 0.000 1.015 92 L CA -1.282 53.448 54.840 -0.183 0.000 0.826 92 L CB 1.225 43.335 42.059 0.086 0.000 1.373 92 L HN 0.479 nan 8.230 nan 0.000 0.450 93 Y N -0.773 119.633 120.300 0.177 0.000 2.581 93 Y HA 0.738 5.288 4.550 0.001 0.000 0.345 93 Y C -0.082 175.898 175.900 0.133 0.000 1.036 93 Y CA -0.851 57.370 58.100 0.202 0.000 1.042 93 Y CB 2.072 40.644 38.460 0.187 0.000 1.289 93 Y HN 0.556 nan 8.280 nan 0.000 0.471 94 A N 0.108 123.144 122.820 0.360 0.000 2.386 94 A HA 0.558 4.879 4.320 0.001 0.000 0.308 94 A C -0.709 177.068 177.584 0.321 0.000 1.128 94 A CA -0.728 51.419 52.037 0.184 0.000 0.789 94 A CB 0.682 19.708 19.000 0.044 0.000 1.325 94 A HN 0.879 nan 8.150 nan 0.000 0.437 95 W N 0.183 121.493 121.300 0.016 0.000 2.584 95 W HA 0.189 4.850 4.660 0.000 0.000 0.264 95 W C 0.870 177.249 176.519 -0.233 0.000 1.264 95 W CA 0.266 57.589 57.345 -0.037 0.000 1.306 95 W CB -1.138 28.282 29.460 -0.066 0.000 1.110 95 W HN 0.976 nan 8.180 nan 0.000 0.606 96 C N -4.105 114.973 119.300 -0.370 0.000 3.320 96 C HA 0.792 5.252 4.460 0.001 0.000 0.335 96 C C 1.683 175.914 174.990 -1.265 0.000 1.430 96 C CA -0.753 57.634 59.018 -1.052 0.000 1.271 96 C CB 1.091 28.453 27.740 -0.630 0.000 1.609 96 C HN 0.138 nan 8.230 nan 0.000 0.457 97 A N 0.294 122.243 122.820 -1.451 0.000 1.892 97 A HA -0.105 4.215 4.320 0.001 0.000 0.218 97 A C 1.911 179.074 177.584 -0.701 0.000 1.188 97 A CA 2.393 53.665 52.037 -1.275 0.000 0.631 97 A CB -0.834 17.169 19.000 -1.662 0.000 0.822 97 A HN 1.352 nan 8.150 nan 0.000 0.447 98 L N 0.040 120.929 121.223 -0.557 0.000 2.046 98 L HA -0.165 4.175 4.340 0.001 0.000 0.208 98 L C 1.716 178.343 176.870 -0.405 0.000 1.077 98 L CA 2.411 57.046 54.840 -0.342 0.000 0.747 98 L CB -0.718 41.213 42.059 -0.212 0.000 0.896 98 L HN 0.357 nan 8.230 nan 0.000 0.432 99 D N -0.798 119.258 120.400 -0.574 0.000 2.149 99 D HA -0.234 4.407 4.640 0.001 0.000 0.194 99 D C 2.192 177.831 176.300 -1.102 0.000 1.001 99 D CA 2.082 55.421 54.000 -1.102 0.000 0.849 99 D CB -0.493 39.681 40.800 -1.044 0.000 0.939 99 D HN 0.562 nan 8.370 nan 0.000 0.449 100 T N -1.482 112.799 114.554 -0.456 0.000 2.962 100 T HA -0.061 4.290 4.350 0.001 0.000 0.270 100 T C 2.126 176.932 174.700 0.178 0.000 1.088 100 T CA 0.633 62.755 62.100 0.037 0.000 1.127 100 T CB -0.352 68.710 68.868 0.323 0.000 0.883 100 T HN 0.168 nan 8.240 nan 0.000 0.493 101 L N -0.749 120.508 121.223 0.056 0.000 2.307 101 L HA 0.367 4.708 4.340 0.001 0.000 0.211 101 L C 2.511 179.482 176.870 0.169 0.000 1.099 101 L CA 0.392 55.362 54.840 0.217 0.000 0.816 101 L CB -0.274 41.932 42.059 0.244 0.000 0.952 101 L HN 0.213 nan 8.230 nan 0.000 0.455 102 I N -1.046 119.489 120.570 -0.059 0.000 2.494 102 I HA -0.144 4.026 4.170 0.001 0.000 0.250 102 I C 2.279 178.487 176.117 0.151 0.000 1.112 102 I CA 0.729 62.010 61.300 -0.031 0.000 1.438 102 I CB -0.042 37.845 38.000 -0.188 0.000 1.111 102 I HN 0.054 nan 8.210 nan 0.000 0.431 103 F N 1.366 121.353 119.950 0.062 0.000 2.095 103 F HA -0.081 4.446 4.527 0.001 0.000 0.298 103 F C -0.263 175.638 175.800 0.168 0.000 1.104 103 F CA 0.904 58.922 58.000 0.031 0.000 1.232 103 F CB -2.743 36.116 39.000 -0.235 0.000 0.987 103 F HN 0.048 nan 8.300 nan 0.000 0.475 104 P HA -0.203 nan 4.420 nan 0.000 0.217 104 P C 1.530 178.969 177.300 0.231 0.000 1.151 104 P CA 2.488 65.796 63.100 0.346 0.000 0.849 104 P CB -0.183 31.691 31.700 0.290 0.000 0.787 105 A N -1.375 121.577 122.820 0.221 0.000 2.014 105 A HA -0.077 4.244 4.320 0.001 0.000 0.218 105 A C 2.113 179.774 177.584 0.128 0.000 1.163 105 A CA 1.089 53.221 52.037 0.157 0.000 0.652 105 A CB -1.355 17.726 19.000 0.135 0.000 0.808 105 A HN 0.131 nan 8.150 nan 0.000 0.449 106 L N -0.364 120.952 121.223 0.155 0.000 2.162 106 L HA -0.012 4.328 4.340 0.001 0.000 0.205 106 L C 2.356 179.272 176.870 0.077 0.000 1.086 106 L CA 1.257 56.166 54.840 0.114 0.000 0.778 106 L CB -0.455 41.692 42.059 0.146 0.000 0.928 106 L HN 0.609 nan 8.230 nan 0.000 0.446 107 I N -2.999 117.631 120.570 0.099 0.000 3.419 107 I HA 0.297 4.468 4.170 0.001 0.000 0.286 107 I C 1.247 177.404 176.117 0.067 0.000 1.268 107 I CA 0.548 61.888 61.300 0.067 0.000 1.414 107 I CB -0.436 37.613 38.000 0.082 0.000 1.074 107 I HN 0.233 nan 8.210 nan 0.000 0.457 108 G N 2.277 111.127 108.800 0.082 0.000 2.246 108 G HA2 -0.211 3.749 3.960 0.001 0.000 0.273 108 G HA3 -0.211 3.749 3.960 0.001 0.000 0.273 108 G C -0.113 174.822 174.900 0.057 0.000 1.055 108 G CA -0.112 45.026 45.100 0.063 0.000 0.851 108 G HN 0.461 nan 8.290 nan 0.000 0.500 109 R N -0.954 119.592 120.500 0.077 0.000 2.808 109 R HA 0.639 4.979 4.340 0.001 0.000 0.272 109 R C -0.491 175.832 176.300 0.039 0.000 0.995 109 R CA -0.606 55.523 56.100 0.049 0.000 0.917 109 R CB 1.104 31.435 30.300 0.051 0.000 1.217 109 R HN 0.133 nan 8.270 nan 0.000 0.471 110 T N 1.082 115.628 114.554 -0.014 0.000 2.799 110 T HA 0.600 4.951 4.350 0.001 0.000 0.286 110 T C -0.312 174.301 174.700 -0.145 0.000 0.973 110 T CA -0.416 61.652 62.100 -0.054 0.000 1.035 110 T CB 1.398 70.234 68.868 -0.053 0.000 0.932 110 T HN 0.601 nan 8.240 nan 0.000 0.469 111 A N 3.534 126.215 122.820 -0.232 0.000 2.350 111 A HA 0.738 5.058 4.320 0.001 0.000 0.324 111 A C -0.190 177.188 177.584 -0.343 0.000 1.118 111 A CA -0.989 50.768 52.037 -0.466 0.000 0.783 111 A CB 0.927 19.275 19.000 -1.086 0.000 1.236 111 A HN 0.613 nan 8.150 nan 0.000 0.457 112 R N 1.585 121.891 120.500 -0.324 0.000 2.196 112 R HA 0.413 4.753 4.340 0.001 0.000 0.340 112 R C -0.956 175.210 176.300 -0.223 0.000 1.043 112 R CA -0.219 55.746 56.100 -0.226 0.000 0.883 112 R CB 0.748 30.945 30.300 -0.173 0.000 1.078 112 R HN 0.427 nan 8.270 nan 0.000 0.462 113 V N 2.537 122.349 119.914 -0.169 0.000 2.483 113 V HA 0.488 4.608 4.120 0.001 0.000 0.295 113 V C 0.202 176.227 176.094 -0.116 0.000 1.035 113 V CA -0.496 61.755 62.300 -0.083 0.000 0.896 113 V CB 1.790 33.609 31.823 -0.007 0.000 0.986 113 V HN 0.945 nan 8.190 nan 0.000 0.447 114 S N 2.797 118.466 115.700 -0.053 0.000 2.556 114 S HA 0.914 5.384 4.470 0.001 0.000 0.271 114 S C -0.703 173.871 174.600 -0.042 0.000 1.135 114 S CA -0.472 57.659 58.200 -0.115 0.000 0.858 114 S CB 2.269 65.395 63.200 -0.123 0.000 1.114 114 S HN 0.870 nan 8.310 nan 0.000 0.468 115 S N -0.148 115.457 115.700 -0.158 0.000 2.761 115 S HA 0.561 5.031 4.470 0.001 0.000 0.290 115 S C -2.121 172.263 174.600 -0.361 0.000 1.222 115 S CA -0.699 57.438 58.200 -0.106 0.000 0.954 115 S CB 0.753 64.043 63.200 0.149 0.000 1.281 115 S HN 0.888 nan 8.310 nan 0.000 0.527 116 H N -0.183 118.830 119.070 -0.095 0.000 2.851 116 H HA 0.378 4.935 4.556 0.001 0.000 0.372 116 H C -0.561 174.684 175.328 -0.138 0.000 1.158 116 H CA -0.516 55.470 56.048 -0.103 0.000 1.159 116 H CB 1.345 31.042 29.762 -0.107 0.000 1.757 116 H HN 0.751 nan 8.280 nan 0.000 0.546 117 C N 2.078 121.366 119.300 -0.020 0.000 2.633 117 C HA 0.233 4.694 4.460 0.001 0.000 0.415 117 C C 1.848 176.683 174.990 -0.258 0.000 1.393 117 C CA 0.286 59.221 59.018 -0.139 0.000 1.700 117 C CB -1.398 26.331 27.740 -0.019 0.000 2.541 117 C HN 0.884 nan 8.230 nan 0.000 0.603 118 A N 4.425 126.860 122.820 -0.641 0.000 2.119 118 A HA 0.233 4.553 4.320 0.001 0.000 0.217 118 A C 2.131 179.513 177.584 -0.337 0.000 1.153 118 A CA 1.627 53.257 52.037 -0.679 0.000 0.692 118 A CB -0.376 17.812 19.000 -1.353 0.000 0.799 118 A HN 1.361 nan 8.150 nan 0.000 0.458 119 A N -0.854 121.902 122.820 -0.107 0.000 1.997 119 A HA 0.144 4.464 4.320 0.001 0.000 0.212 119 A C 2.181 179.845 177.584 0.134 0.000 1.178 119 A CA 1.966 54.113 52.037 0.184 0.000 0.698 119 A CB -0.356 18.860 19.000 0.360 0.000 0.842 119 A HN 0.664 nan 8.150 nan 0.000 0.458 120 T N -6.567 108.031 114.554 0.074 0.000 2.989 120 T HA 0.441 4.791 4.350 0.001 0.000 0.250 120 T C 1.433 176.151 174.700 0.030 0.000 0.981 120 T CA 1.163 63.301 62.100 0.063 0.000 0.980 120 T CB 0.453 69.365 68.868 0.072 0.000 1.133 120 T HN 1.654 nan 8.240 nan 0.000 0.489 121 G N 1.752 110.559 108.800 0.012 0.000 2.176 121 G HA2 0.032 3.992 3.960 0.001 0.000 0.232 121 G HA3 0.032 3.992 3.960 0.001 0.000 0.232 121 G C 0.351 175.306 174.900 0.092 0.000 0.986 121 G CA -0.074 45.034 45.100 0.014 0.000 0.643 121 G HN 1.225 nan 8.290 nan 0.000 0.522 122 A N 1.102 123.964 122.820 0.070 0.000 2.511 122 A HA 0.607 4.927 4.320 0.001 0.000 0.242 122 A C -1.430 176.182 177.584 0.047 0.000 1.069 122 A CA -0.311 51.765 52.037 0.065 0.000 0.763 122 A CB 0.090 19.110 19.000 0.034 0.000 1.001 122 A HN 0.203 nan 8.150 nan 0.000 0.498 123 P HA 0.311 nan 4.420 nan 0.000 0.269 123 P C -0.559 176.623 177.300 -0.196 0.000 1.209 123 P CA 0.036 63.003 63.100 -0.221 0.000 0.776 123 P CB 0.786 32.379 31.700 -0.178 0.000 0.876 124 V N -0.517 119.231 119.914 -0.277 0.000 2.925 124 V HA 0.936 5.057 4.120 0.001 0.000 0.311 124 V C -0.645 175.270 176.094 -0.298 0.000 1.104 124 V CA -0.891 61.261 62.300 -0.248 0.000 0.954 124 V CB 1.984 33.660 31.823 -0.244 0.000 1.022 124 V HN 0.690 nan 8.190 nan 0.000 0.427 125 S N 3.493 119.023 115.700 -0.283 0.000 2.570 125 S HA 0.952 5.422 4.470 0.001 0.000 0.270 125 S C -1.029 173.409 174.600 -0.270 0.000 1.149 125 S CA -0.479 57.558 58.200 -0.271 0.000 0.837 125 S CB 1.792 64.876 63.200 -0.194 0.000 1.124 125 S HN 2.355 nan 8.310 nan 0.000 0.465 126 L N -2.018 119.052 121.223 -0.254 0.000 2.869 126 L HA 0.829 5.170 4.340 0.001 0.000 0.265 126 L C -1.470 175.286 176.870 -0.189 0.000 1.011 126 L CA -0.981 53.724 54.840 -0.224 0.000 0.913 126 L CB 1.524 43.420 42.059 -0.271 0.000 1.490 126 L HN 0.621 nan 8.230 nan 0.000 0.410 127 T N 1.213 115.662 114.554 -0.175 0.000 2.771 127 T HA 0.656 5.007 4.350 0.001 0.000 0.281 127 T C -0.409 174.188 174.700 -0.173 0.000 0.982 127 T CA -0.498 61.506 62.100 -0.160 0.000 0.978 127 T CB 1.655 70.442 68.868 -0.135 0.000 0.930 127 T HN 0.459 nan 8.240 nan 0.000 0.447 128 V N 3.743 123.573 119.914 -0.140 0.000 2.378 128 V HA 0.553 4.674 4.120 0.001 0.000 0.288 128 V C 0.452 176.523 176.094 -0.040 0.000 1.016 128 V CA -0.869 61.368 62.300 -0.105 0.000 0.840 128 V CB 1.154 32.990 31.823 0.023 0.000 0.994 128 V HN 1.064 nan 8.190 nan 0.000 0.431 129 S N 4.923 120.598 115.700 -0.041 0.000 2.758 129 S HA 0.588 5.058 4.470 0.001 0.000 0.292 129 S C -2.007 172.686 174.600 0.154 0.000 1.131 129 S CA -1.633 56.587 58.200 0.032 0.000 0.997 129 S CB 1.703 64.902 63.200 -0.001 0.000 1.111 129 S HN 0.424 nan 8.310 nan 0.000 0.552 130 P HA -0.023 nan 4.420 nan 0.000 0.221 130 P C 0.989 178.438 177.300 0.249 0.000 1.145 130 P CA 1.326 64.537 63.100 0.185 0.000 0.795 130 P CB -0.017 31.753 31.700 0.117 0.000 0.775 131 S N -3.872 111.980 115.700 0.253 0.000 2.733 131 S HA 0.243 4.714 4.470 0.001 0.000 0.247 131 S C 0.281 175.094 174.600 0.355 0.000 1.043 131 S CA -0.373 58.003 58.200 0.293 0.000 1.066 131 S CB 0.342 63.634 63.200 0.153 0.000 1.045 131 S HN 0.002 nan 8.310 nan 0.000 0.586 132 E N 0.682 120.958 120.200 0.127 0.000 2.390 132 E HA 0.515 4.866 4.350 0.001 0.000 0.280 132 E C -1.634 174.591 176.600 -0.626 0.000 0.992 132 E CA -0.934 55.324 56.400 -0.237 0.000 0.790 132 E CB 2.079 31.733 29.700 -0.075 0.000 1.248 132 E HN 0.477 nan 8.360 nan 0.000 0.447 133 I N -0.478 119.628 120.570 -0.773 0.000 2.460 133 I HA 0.615 4.785 4.170 0.001 0.000 0.298 133 I C -0.579 175.364 176.117 -0.289 0.000 0.989 133 I CA -0.471 60.488 61.300 -0.568 0.000 1.173 133 I CB 1.715 39.309 38.000 -0.678 0.000 1.338 133 I HN 0.466 nan 8.210 nan 0.000 0.456 134 Q N 3.291 122.961 119.800 -0.217 0.000 2.626 134 Q HA 0.638 4.978 4.340 0.001 0.000 0.300 134 Q C -0.363 175.563 176.000 -0.123 0.000 0.988 134 Q CA -0.586 55.141 55.803 -0.127 0.000 0.761 134 Q CB 2.150 30.829 28.738 -0.099 0.000 1.494 134 Q HN 1.120 nan 8.270 nan 0.000 0.439 135 A N -0.153 122.616 122.820 -0.086 0.000 2.704 135 A HA -0.147 4.174 4.320 0.001 0.000 0.299 135 A C -0.243 177.278 177.584 -0.105 0.000 1.507 135 A CA 0.540 52.526 52.037 -0.085 0.000 0.776 135 A CB -2.166 16.780 19.000 -0.091 0.000 1.027 135 A HN 0.289 nan 8.150 nan 0.000 0.475 136 V N 1.391 121.249 119.914 -0.093 0.000 2.415 136 V HA 0.343 4.463 4.120 0.001 0.000 0.267 136 V C 0.411 176.457 176.094 -0.080 0.000 1.042 136 V CA 0.241 62.475 62.300 -0.110 0.000 1.000 136 V CB 0.863 32.635 31.823 -0.085 0.000 1.015 136 V HN 0.504 nan 8.190 nan 0.000 0.478 137 E N 6.677 126.809 120.200 -0.113 0.000 2.220 137 E HA 0.421 4.771 4.350 0.001 0.000 0.256 137 E C -2.655 173.884 176.600 -0.101 0.000 0.881 137 E CA -1.980 54.366 56.400 -0.091 0.000 0.766 137 E CB 2.454 32.099 29.700 -0.093 0.000 1.187 137 E HN 0.382 nan 8.360 nan 0.000 0.419 138 P HA 0.158 nan 4.420 nan 0.000 0.276 138 P C 0.509 177.803 177.300 -0.010 0.000 1.261 138 P CA -0.176 62.908 63.100 -0.027 0.000 0.800 138 P CB 0.800 32.496 31.700 -0.006 0.000 1.066 139 A N 1.248 124.073 122.820 0.009 0.000 1.902 139 A HA -0.054 4.266 4.320 0.001 0.000 0.217 139 A C 2.016 179.641 177.584 0.068 0.000 1.181 139 A CA 2.048 54.108 52.037 0.038 0.000 0.623 139 A CB -1.857 17.160 19.000 0.028 0.000 0.818 139 A HN 0.646 nan 8.150 nan 0.000 0.443 140 G N -1.172 107.660 108.800 0.053 0.000 3.210 140 G HA2 0.285 4.246 3.960 0.001 0.000 0.220 140 G HA3 0.285 4.246 3.960 0.001 0.000 0.220 140 G C 0.530 175.482 174.900 0.087 0.000 1.200 140 G CA -0.117 45.023 45.100 0.067 0.000 0.834 140 G HN 0.495 nan 8.290 nan 0.000 0.524 141 M N 1.406 121.055 119.600 0.082 0.000 2.240 141 M HA 0.338 4.819 4.480 0.001 0.000 0.346 141 M C 0.274 176.668 176.300 0.157 0.000 1.236 141 M CA 0.244 55.603 55.300 0.099 0.000 0.986 141 M CB 0.503 33.119 32.600 0.026 0.000 1.786 141 M HN 0.184 nan 8.290 nan 0.000 0.457 142 A N 4.689 127.641 122.820 0.219 0.000 2.387 142 A HA 0.881 5.201 4.320 0.001 0.000 0.303 142 A C -1.382 176.400 177.584 0.331 0.000 1.145 142 A CA -0.730 51.442 52.037 0.225 0.000 0.801 142 A CB 1.732 20.821 19.000 0.148 0.000 1.342 142 A HN 0.647 nan 8.150 nan 0.000 0.440 143 V N 0.103 120.152 119.914 0.226 0.000 2.789 143 V HA 0.519 4.639 4.120 0.001 0.000 0.311 143 V C 0.104 176.268 176.094 0.118 0.000 1.073 143 V CA -0.584 61.810 62.300 0.157 0.000 0.921 143 V CB 2.139 33.959 31.823 -0.005 0.000 1.009 143 V HN 0.864 nan 8.190 nan 0.000 0.426 144 S N 3.986 119.784 115.700 0.163 0.000 2.525 144 S HA 0.732 5.203 4.470 0.001 0.000 0.278 144 S C -0.537 174.032 174.600 -0.051 0.000 1.234 144 S CA -0.354 57.921 58.200 0.125 0.000 1.058 144 S CB 0.415 63.795 63.200 0.300 0.000 0.983 144 S HN 0.459 nan 8.310 nan 0.000 0.495 145 L N 3.650 124.844 121.223 -0.048 0.000 2.362 145 L HA 0.763 5.103 4.340 0.001 0.000 0.271 145 L C -0.459 176.459 176.870 0.080 0.000 1.002 145 L CA -0.998 53.778 54.840 -0.107 0.000 0.818 145 L CB 1.817 43.661 42.059 -0.357 0.000 1.298 145 L HN 0.426 nan 8.230 nan 0.000 0.420 146 V N 0.037 120.044 119.914 0.154 0.000 3.001 146 V HA 0.545 4.665 4.120 0.001 0.000 0.314 146 V C -0.359 176.033 176.094 0.496 0.000 1.099 146 V CA -1.051 61.421 62.300 0.287 0.000 0.989 146 V CB 2.027 33.932 31.823 0.138 0.000 1.040 146 V HN 0.554 nan 8.190 nan 0.000 0.434 147 L N 3.406 124.813 121.223 0.306 0.000 2.361 147 L HA 0.383 4.723 4.340 0.001 0.000 0.278 147 L C -2.134 174.854 176.870 0.196 0.000 1.113 147 L CA -1.270 53.653 54.840 0.138 0.000 0.849 147 L CB 0.918 42.918 42.059 -0.099 0.000 1.155 147 L HN 0.508 nan 8.230 nan 0.000 0.452 148 P HA -0.005 nan 4.420 nan 0.000 0.265 148 P C -1.018 176.309 177.300 0.045 0.000 1.193 148 P CA -0.151 62.998 63.100 0.082 0.000 0.765 148 P CB 0.430 32.008 31.700 -0.203 0.000 0.823 149 Q N 2.382 122.224 119.800 0.069 0.000 2.278 149 Q HA 0.131 4.471 4.340 0.001 0.000 0.257 149 Q C 1.048 177.067 176.000 0.030 0.000 0.928 149 Q CA -0.181 55.648 55.803 0.044 0.000 0.932 149 Q CB 1.308 30.081 28.738 0.058 0.000 1.221 149 Q HN 0.489 nan 8.270 nan 0.000 0.434 150 E N 1.921 122.131 120.200 0.017 0.000 2.023 150 E HA -0.165 4.185 4.350 0.001 0.000 0.196 150 E C 0.429 177.045 176.600 0.027 0.000 1.003 150 E CA 1.650 58.059 56.400 0.015 0.000 0.809 150 E CB 0.111 29.817 29.700 0.010 0.000 0.755 150 E HN 0.644 nan 8.360 nan 0.000 0.449 151 A N 0.239 123.076 122.820 0.029 0.000 2.833 151 A HA 0.554 4.874 4.320 0.001 0.000 0.293 151 A C -0.047 177.560 177.584 0.038 0.000 1.338 151 A CA -0.024 52.034 52.037 0.034 0.000 0.959 151 A CB 0.076 19.093 19.000 0.028 0.000 1.094 151 A HN 0.187 nan 8.150 nan 0.000 0.569 152 A N -0.288 122.558 122.820 0.044 0.000 2.355 152 A HA 0.568 4.889 4.320 0.001 0.000 0.324 152 A C -0.417 177.200 177.584 0.055 0.000 1.117 152 A CA -0.572 51.494 52.037 0.049 0.000 0.785 152 A CB 0.403 19.436 19.000 0.055 0.000 1.254 152 A HN 0.390 nan 8.150 nan 0.000 0.453 153 D N 1.737 122.164 120.400 0.045 0.000 2.661 153 D HA -0.003 4.638 4.640 0.001 0.000 0.244 153 D C 1.121 177.445 176.300 0.041 0.000 1.196 153 D CA 0.808 54.828 54.000 0.034 0.000 0.881 153 D CB 0.587 41.390 40.800 0.005 0.000 1.141 153 D HN 0.308 nan 8.370 nan 0.000 0.530 154 V N 4.494 124.443 119.914 0.059 0.000 2.392 154 V HA -0.256 3.864 4.120 0.001 0.000 0.249 154 V C 2.331 178.475 176.094 0.083 0.000 1.059 154 V CA 2.233 64.589 62.300 0.094 0.000 1.051 154 V CB -0.391 31.500 31.823 0.113 0.000 0.658 154 V HN 0.650 nan 8.190 nan 0.000 0.455 155 R N -0.442 120.023 120.500 -0.059 0.000 2.073 155 R HA -0.132 4.209 4.340 0.001 0.000 0.234 155 R C 2.349 178.576 176.300 -0.121 0.000 1.134 155 R CA 1.898 57.889 56.100 -0.181 0.000 0.952 155 R CB -0.398 29.637 30.300 -0.441 0.000 0.850 155 R HN 0.488 nan 8.270 nan 0.000 0.433 156 Q N -0.603 119.150 119.800 -0.078 0.000 2.245 156 Q HA -0.009 4.331 4.340 0.001 0.000 0.201 156 Q C 1.945 177.977 176.000 0.053 0.000 0.955 156 Q CA 1.607 57.382 55.803 -0.047 0.000 0.870 156 Q CB 0.406 29.131 28.738 -0.021 0.000 0.945 156 Q HN 0.503 nan 8.270 nan 0.000 0.461 157 S N -1.476 114.292 115.700 0.114 0.000 2.470 157 S HA 0.061 4.531 4.470 0.001 0.000 0.222 157 S C 1.444 176.239 174.600 0.325 0.000 1.024 157 S CA 0.009 58.334 58.200 0.209 0.000 0.931 157 S CB 0.005 63.297 63.200 0.154 0.000 0.791 157 S HN 0.294 nan 8.310 nan 0.000 0.513 158 F N 0.595 120.592 119.950 0.078 0.000 2.268 158 F HA 0.311 4.839 4.527 0.001 0.000 0.262 158 F C 2.098 177.877 175.800 -0.034 0.000 0.910 158 F CA -0.082 57.951 58.000 0.055 0.000 1.142 158 F CB -0.400 38.607 39.000 0.011 0.000 1.229 158 F HN 0.188 nan 8.300 nan 0.000 0.781 159 C N 0.805 120.093 119.300 -0.021 0.000 2.401 159 C HA -0.235 4.225 4.460 0.001 0.000 0.276 159 C C 2.871 177.645 174.990 -0.360 0.000 1.233 159 C CA 1.498 60.399 59.018 -0.195 0.000 1.753 159 C CB -1.745 25.988 27.740 -0.012 0.000 2.029 159 C HN 0.722 nan 8.230 nan 0.000 0.478 160 C N -0.580 118.507 119.300 -0.354 0.000 2.472 160 C HA -0.029 4.432 4.460 0.001 0.000 0.278 160 C C 1.985 176.615 174.990 -0.600 0.000 1.447 160 C CA 0.588 59.353 59.018 -0.422 0.000 1.773 160 C CB -1.727 25.757 27.740 -0.425 0.000 1.793 160 C HN 0.676 nan 8.230 nan 0.000 0.544 161 H N -1.320 117.547 119.070 -0.338 0.000 2.672 161 H HA 0.282 4.838 4.556 0.001 0.000 0.277 161 H C 0.032 175.051 175.328 -0.516 0.000 1.074 161 H CA 0.332 56.231 56.048 -0.249 0.000 1.173 161 H CB 0.323 30.054 29.762 -0.052 0.000 1.558 161 H HN 0.202 nan 8.280 nan 0.000 0.539 162 V N 2.561 122.003 119.914 -0.785 0.000 2.266 162 V HA 0.202 4.322 4.120 0.001 0.000 0.271 162 V C -0.480 175.149 176.094 -0.775 0.000 1.032 162 V CA -0.524 61.343 62.300 -0.721 0.000 0.806 162 V CB 0.415 31.709 31.823 -0.882 0.000 1.052 162 V HN 0.351 nan 8.190 nan 0.000 0.449 163 H N 2.871 121.728 119.070 -0.355 0.000 2.737 163 H HA 0.697 5.254 4.556 0.001 0.000 0.358 163 H C -0.912 174.093 175.328 -0.539 0.000 1.187 163 H CA -0.733 55.059 56.048 -0.427 0.000 1.221 163 H CB 1.524 30.849 29.762 -0.728 0.000 1.799 163 H HN 0.399 nan 8.280 nan 0.000 0.568 164 F N 0.728 120.589 119.950 -0.149 0.000 2.379 164 F HA 0.412 4.939 4.527 0.001 0.000 0.332 164 F C -0.522 174.957 175.800 -0.534 0.000 1.096 164 F CA -0.347 57.548 58.000 -0.175 0.000 1.105 164 F CB 0.577 39.547 39.000 -0.049 0.000 1.189 164 F HN 0.297 nan 8.300 nan 0.000 0.515 165 F N -0.303 119.733 119.950 0.143 0.000 2.588 165 F HA 0.522 5.050 4.527 0.001 0.000 0.314 165 F C 0.891 176.712 175.800 0.035 0.000 1.069 165 F CA -0.958 57.052 58.000 0.017 0.000 0.931 165 F CB 1.597 40.565 39.000 -0.053 0.000 1.260 165 F HN 0.497 nan 8.300 nan 0.000 0.465 166 A N 0.926 123.863 122.820 0.196 0.000 1.940 166 A HA 0.077 4.397 4.320 0.001 0.000 0.219 166 A C 0.764 178.413 177.584 0.109 0.000 1.176 166 A CA 1.910 54.012 52.037 0.109 0.000 0.631 166 A CB -0.549 18.501 19.000 0.083 0.000 0.814 166 A HN 0.790 nan 8.150 nan 0.000 0.446 167 S N -4.219 111.562 115.700 0.134 0.000 2.615 167 S HA 0.455 4.925 4.470 0.001 0.000 0.269 167 S C 0.481 175.125 174.600 0.072 0.000 1.161 167 S CA -0.089 58.167 58.200 0.092 0.000 0.817 167 S CB 1.071 64.309 63.200 0.063 0.000 1.131 167 S HN 0.223 nan 8.310 nan 0.000 0.467 168 V N 1.534 121.477 119.914 0.049 0.000 2.261 168 V HA -0.007 4.113 4.120 0.001 0.000 0.246 168 V C -0.951 175.139 176.094 -0.007 0.000 1.047 168 V CA 1.972 64.282 62.300 0.017 0.000 1.015 168 V CB -1.750 30.089 31.823 0.028 0.000 0.642 168 V HN 0.750 nan 8.190 nan 0.000 0.446 169 P HA -0.111 nan 4.420 nan 0.000 0.216 169 P C 1.794 179.102 177.300 0.014 0.000 1.150 169 P CA 1.597 64.705 63.100 0.013 0.000 0.837 169 P CB -0.194 31.519 31.700 0.022 0.000 0.786 170 T N -0.539 114.030 114.554 0.026 0.000 2.708 170 T HA -0.145 4.206 4.350 0.001 0.000 0.266 170 T C 1.892 176.583 174.700 -0.015 0.000 1.037 170 T CA 1.750 63.880 62.100 0.050 0.000 1.146 170 T CB -0.913 68.014 68.868 0.098 0.000 0.865 170 T HN 0.054 nan 8.240 nan 0.000 0.435 171 A N 1.556 124.258 122.820 -0.197 0.000 1.930 171 A HA -0.095 4.225 4.320 0.001 0.000 0.217 171 A C 2.281 179.747 177.584 -0.196 0.000 1.175 171 A CA 1.151 52.808 52.037 -0.634 0.000 0.627 171 A CB -0.330 18.153 19.000 -0.863 0.000 0.815 171 A HN 0.383 nan 8.150 nan 0.000 0.443 172 E N 0.044 120.199 120.200 -0.075 0.000 2.110 172 E HA -0.217 4.133 4.350 0.001 0.000 0.193 172 E C 1.633 178.254 176.600 0.035 0.000 0.988 172 E CA 1.493 57.892 56.400 -0.002 0.000 0.804 172 E CB -0.359 29.341 29.700 -0.001 0.000 0.745 172 E HN 0.720 nan 8.360 nan 0.000 0.458 173 D N 0.035 120.466 120.400 0.051 0.000 2.117 173 D HA -0.175 4.465 4.640 0.001 0.000 0.197 173 D C 1.777 178.147 176.300 0.116 0.000 0.987 173 D CA 1.120 55.162 54.000 0.069 0.000 0.829 173 D CB -0.299 40.548 40.800 0.077 0.000 0.961 173 D HN 0.228 nan 8.370 nan 0.000 0.460 174 W N 1.222 122.504 121.300 -0.029 0.000 2.355 174 W HA -0.097 4.564 4.660 0.001 0.000 0.309 174 W C 2.250 178.840 176.519 0.118 0.000 1.206 174 W CA 2.459 59.839 57.345 0.058 0.000 1.284 174 W CB -0.543 28.948 29.460 0.050 0.000 1.145 174 W HN 0.026 nan 8.180 nan 0.000 0.502 175 A N 0.269 123.184 122.820 0.157 0.000 1.972 175 A HA -0.218 4.102 4.320 0.001 0.000 0.219 175 A C 2.072 179.586 177.584 -0.117 0.000 1.169 175 A CA 2.402 54.412 52.037 -0.045 0.000 0.635 175 A CB -1.514 17.562 19.000 0.128 0.000 0.810 175 A HN 0.442 nan 8.150 nan 0.000 0.446 176 S N -0.238 115.416 115.700 -0.076 0.000 2.442 176 S HA -0.110 4.360 4.470 0.001 0.000 0.236 176 S C 1.558 176.068 174.600 -0.151 0.000 1.007 176 S CA 1.414 59.563 58.200 -0.084 0.000 0.965 176 S CB -0.274 62.897 63.200 -0.048 0.000 0.773 176 S HN 0.635 nan 8.310 nan 0.000 0.504 177 K N -0.079 120.169 120.400 -0.253 0.000 2.379 177 K HA 0.137 4.457 4.320 0.001 0.000 0.194 177 K C 0.305 176.560 176.600 -0.575 0.000 1.031 177 K CA 0.324 56.380 56.287 -0.386 0.000 1.037 177 K CB 0.093 32.329 32.500 -0.440 0.000 0.824 177 K HN 0.516 nan 8.250 nan 0.000 0.516 178 H N 0.636 119.482 119.070 -0.372 0.000 2.502 178 H HA 0.162 4.719 4.556 0.001 0.000 0.268 178 H C 0.509 175.692 175.328 -0.242 0.000 1.177 178 H CA -0.074 55.751 56.048 -0.373 0.000 0.961 178 H CB 0.750 30.111 29.762 -0.669 0.000 1.737 178 H HN 0.073 nan 8.280 nan 0.000 0.569 179 Q N 0.071 119.810 119.800 -0.103 0.000 2.482 179 Q HA 0.029 4.370 4.340 0.001 0.000 0.209 179 Q C 1.793 177.764 176.000 -0.049 0.000 0.961 179 Q CA 0.170 55.935 55.803 -0.064 0.000 0.945 179 Q CB 0.201 28.903 28.738 -0.060 0.000 1.012 179 Q HN 0.503 nan 8.270 nan 0.000 0.515 180 G N -0.086 108.683 108.800 -0.053 0.000 2.985 180 G HA2 0.166 4.127 3.960 0.001 0.000 0.209 180 G HA3 0.166 4.127 3.960 0.001 0.000 0.209 180 G C 0.387 175.256 174.900 -0.052 0.000 1.165 180 G CA -0.187 44.887 45.100 -0.043 0.000 0.776 180 G HN 0.143 nan 8.290 nan 0.000 0.541 181 L N 0.987 122.169 121.223 -0.069 0.000 2.275 181 L HA 0.337 4.678 4.340 0.001 0.000 0.288 181 L C 0.293 177.137 176.870 -0.044 0.000 1.046 181 L CA -0.666 54.110 54.840 -0.108 0.000 0.805 181 L CB 1.777 43.722 42.059 -0.189 0.000 1.193 181 L HN 0.104 nan 8.230 nan 0.000 0.426 182 E N 2.808 122.990 120.200 -0.030 0.000 2.299 182 E HA 0.192 4.542 4.350 0.001 0.000 0.272 182 E C 0.931 177.553 176.600 0.036 0.000 1.043 182 E CA 0.504 56.904 56.400 0.001 0.000 0.895 182 E CB 0.575 30.274 29.700 -0.002 0.000 1.011 182 E HN 0.819 nan 8.360 nan 0.000 0.432 183 G N 4.191 113.018 108.800 0.043 0.000 2.249 183 G HA2 -0.290 3.671 3.960 0.001 0.000 0.273 183 G HA3 -0.290 3.671 3.960 0.001 0.000 0.273 183 G C -0.031 175.002 174.900 0.221 0.000 1.036 183 G CA 0.320 45.478 45.100 0.096 0.000 0.824 183 G HN 0.516 nan 8.290 nan 0.000 0.504 184 L N 0.619 121.926 121.223 0.140 0.000 2.462 184 L HA 0.615 4.955 4.340 0.001 0.000 0.272 184 L C 0.494 177.454 176.870 0.151 0.000 1.166 184 L CA 0.792 55.720 54.840 0.146 0.000 0.880 184 L CB 0.548 42.661 42.059 0.089 0.000 1.142 184 L HN 0.990 nan 8.230 nan 0.000 0.473 185 A N 6.021 128.922 122.820 0.134 0.000 2.475 185 A HA 0.760 5.080 4.320 0.001 0.000 0.301 185 A C -1.293 176.305 177.584 0.024 0.000 1.059 185 A CA -0.644 51.435 52.037 0.071 0.000 0.710 185 A CB 1.199 20.225 19.000 0.044 0.000 1.288 185 A HN 0.475 nan 8.150 nan 0.000 0.408 186 I N 2.821 123.401 120.570 0.016 0.000 2.339 186 I HA 0.501 4.671 4.170 0.001 0.000 0.290 186 I C 0.101 176.213 176.117 -0.009 0.000 0.994 186 I CA -0.475 60.821 61.300 -0.008 0.000 1.191 186 I CB 0.829 38.811 38.000 -0.030 0.000 1.343 186 I HN 0.567 nan 8.210 nan 0.000 0.458 187 V N 3.111 123.022 119.914 -0.006 0.000 3.074 187 V HA 0.774 4.895 4.120 0.001 0.000 0.314 187 V C 0.301 176.429 176.094 0.058 0.000 1.117 187 V CA -0.875 61.432 62.300 0.013 0.000 1.014 187 V CB 1.544 33.357 31.823 -0.017 0.000 1.057 187 V HN 0.784 nan 8.190 nan 0.000 0.438 188 S N 0.779 116.529 115.700 0.084 0.000 2.600 188 S HA 0.249 4.719 4.470 0.001 0.000 0.265 188 S C 1.008 175.699 174.600 0.153 0.000 1.325 188 S CA 0.336 58.616 58.200 0.134 0.000 1.002 188 S CB 1.385 64.680 63.200 0.160 0.000 0.921 188 S HN 1.474 nan 8.310 nan 0.000 0.554 189 V N 1.505 121.519 119.914 0.166 0.000 2.490 189 V HA -0.162 3.958 4.120 0.001 0.000 0.250 189 V C 2.286 178.428 176.094 0.080 0.000 1.061 189 V CA 1.804 64.178 62.300 0.124 0.000 1.064 189 V CB -1.198 30.669 31.823 0.074 0.000 0.670 189 V HN 0.946 nan 8.190 nan 0.000 0.461 190 H N -0.178 118.962 119.070 0.117 0.000 2.389 190 H HA -0.111 4.445 4.556 0.001 0.000 0.299 190 H C 2.289 177.715 175.328 0.164 0.000 1.081 190 H CA 1.865 57.996 56.048 0.139 0.000 1.345 190 H CB 0.101 29.914 29.762 0.086 0.000 1.393 190 H HN 0.586 nan 8.280 nan 0.000 0.520 191 E N 0.655 120.992 120.200 0.228 0.000 2.106 191 E HA -0.077 4.273 4.350 0.001 0.000 0.192 191 E C 2.434 179.094 176.600 0.100 0.000 0.984 191 E CA 0.681 57.164 56.400 0.138 0.000 0.806 191 E CB 0.070 29.823 29.700 0.088 0.000 0.750 191 E HN 0.376 nan 8.360 nan 0.000 0.458 192 A N 0.805 123.685 122.820 0.101 0.000 1.930 192 A HA -0.157 4.164 4.320 0.001 0.000 0.217 192 A C 1.925 179.568 177.584 0.099 0.000 1.175 192 A CA 0.808 52.880 52.037 0.059 0.000 0.627 192 A CB -0.599 18.428 19.000 0.045 0.000 0.815 192 A HN 0.334 nan 8.150 nan 0.000 0.443 193 F N 1.305 121.268 119.950 0.021 0.000 2.171 193 F HA -0.004 4.524 4.527 0.001 0.000 0.300 193 F C 2.221 178.052 175.800 0.051 0.000 1.090 193 F CA 1.348 59.364 58.000 0.027 0.000 1.293 193 F CB -0.612 38.394 39.000 0.010 0.000 1.013 193 F HN 0.190 nan 8.300 nan 0.000 0.486 194 G N 0.628 109.439 108.800 0.018 0.000 2.408 194 G HA2 -0.248 3.712 3.960 0.001 0.000 0.217 194 G HA3 -0.248 3.712 3.960 0.001 0.000 0.217 194 G C 1.793 176.658 174.900 -0.059 0.000 1.150 194 G CA 0.792 45.863 45.100 -0.049 0.000 0.776 194 G HN 0.490 nan 8.290 nan 0.000 0.542 195 L N 0.710 121.922 121.223 -0.018 0.000 2.012 195 L HA 0.003 4.344 4.340 0.001 0.000 0.210 195 L C 2.882 179.757 176.870 0.008 0.000 1.073 195 L CA 1.910 56.754 54.840 0.008 0.000 0.748 195 L CB -0.558 41.499 42.059 -0.004 0.000 0.891 195 L HN 0.258 nan 8.230 nan 0.000 0.431 196 G N -1.483 107.276 108.800 -0.069 0.000 2.422 196 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 196 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 196 G C 1.423 176.303 174.900 -0.033 0.000 1.146 196 G CA 0.599 45.665 45.100 -0.056 0.000 0.769 196 G HN 0.492 nan 8.290 nan 0.000 0.547 197 Q N -0.258 119.413 119.800 -0.215 0.000 2.079 197 Q HA -0.076 4.264 4.340 0.001 0.000 0.200 197 Q C 2.557 178.551 176.000 -0.010 0.000 0.974 197 Q CA 1.005 56.699 55.803 -0.181 0.000 0.840 197 Q CB -0.065 28.494 28.738 -0.297 0.000 0.898 197 Q HN 0.409 nan 8.270 nan 0.000 0.430 198 E N 0.232 120.462 120.200 0.049 0.000 2.077 198 E HA -0.176 4.175 4.350 0.001 0.000 0.193 198 E C 1.729 178.490 176.600 0.269 0.000 0.989 198 E CA 0.752 57.254 56.400 0.170 0.000 0.800 198 E CB -0.277 29.516 29.700 0.155 0.000 0.746 198 E HN 0.291 nan 8.360 nan 0.000 0.452 199 F N 2.815 122.797 119.950 0.054 0.000 2.069 199 F HA -0.227 4.300 4.527 0.001 0.000 0.298 199 F C 1.907 177.750 175.800 0.071 0.000 1.113 199 F CA 1.566 59.592 58.000 0.043 0.000 1.214 199 F CB -0.293 38.701 39.000 -0.011 0.000 0.978 199 F HN -0.055 nan 8.300 nan 0.000 0.474 200 N N 0.957 119.692 118.700 0.059 0.000 2.069 200 N HA -0.231 4.509 4.740 0.001 0.000 0.191 200 N C 1.938 177.383 175.510 -0.109 0.000 1.031 200 N CA 2.093 55.115 53.050 -0.047 0.000 0.852 200 N CB -0.628 37.899 38.487 0.067 0.000 1.018 200 N HN 0.530 nan 8.380 nan 0.000 0.423 201 R N -0.202 120.258 120.500 -0.065 0.000 2.096 201 R HA -0.048 4.293 4.340 0.001 0.000 0.235 201 R C 1.637 177.830 176.300 -0.179 0.000 1.127 201 R CA 1.454 57.486 56.100 -0.114 0.000 0.968 201 R CB -0.798 29.428 30.300 -0.123 0.000 0.861 201 R HN 0.350 nan 8.270 nan 0.000 0.440 202 H N 0.335 119.316 119.070 -0.148 0.000 2.389 202 H HA -0.042 4.515 4.556 0.001 0.000 0.299 202 H C 1.883 177.078 175.328 -0.222 0.000 1.081 202 H CA 1.580 57.533 56.048 -0.158 0.000 1.345 202 H CB 0.010 29.687 29.762 -0.141 0.000 1.393 202 H HN 0.113 nan 8.280 nan 0.000 0.520 203 L N 0.417 121.483 121.223 -0.262 0.000 2.017 203 L HA -0.145 4.195 4.340 0.001 0.000 0.208 203 L C 1.734 178.512 176.870 -0.154 0.000 1.073 203 L CA 1.507 56.155 54.840 -0.320 0.000 0.745 203 L CB -0.445 41.267 42.059 -0.578 0.000 0.894 203 L HN 0.267 nan 8.230 nan 0.000 0.432 204 L N -1.132 120.015 121.223 -0.127 0.000 2.201 204 L HA -0.197 4.143 4.340 0.001 0.000 0.212 204 L C 2.493 179.326 176.870 -0.061 0.000 1.105 204 L CA 1.008 55.803 54.840 -0.075 0.000 0.775 204 L CB -0.712 41.310 42.059 -0.062 0.000 0.913 204 L HN 0.426 nan 8.230 nan 0.000 0.440 205 Q N -0.354 119.400 119.800 -0.076 0.000 2.291 205 Q HA -0.127 4.213 4.340 0.001 0.000 0.205 205 Q C 1.777 177.756 176.000 -0.035 0.000 0.970 205 Q CA 1.777 57.544 55.803 -0.060 0.000 0.876 205 Q CB 0.017 28.707 28.738 -0.081 0.000 0.935 205 Q HN 0.609 nan 8.270 nan 0.000 0.455 206 T N -3.583 110.951 114.554 -0.033 0.000 3.085 206 T HA 0.231 4.582 4.350 0.001 0.000 0.264 206 T C 1.196 175.895 174.700 -0.001 0.000 1.019 206 T CA -0.312 61.780 62.100 -0.014 0.000 0.910 206 T CB 0.142 69.002 68.868 -0.012 0.000 1.059 206 T HN 0.044 nan 8.240 nan 0.000 0.542 207 M N 1.534 121.131 119.600 -0.004 0.000 2.618 207 M HA 0.257 4.737 4.480 0.001 0.000 0.240 207 M C 0.944 177.266 176.300 0.036 0.000 1.123 207 M CA 0.060 55.369 55.300 0.015 0.000 1.060 207 M CB -0.267 32.334 32.600 0.001 0.000 1.535 207 M HN 0.381 nan 8.290 nan 0.000 0.507 208 S N 0.597 116.314 115.700 0.028 0.000 3.631 208 S HA -0.129 4.342 4.470 0.001 0.000 0.366 208 S C 0.125 174.748 174.600 0.039 0.000 0.993 208 S CA 0.306 58.527 58.200 0.035 0.000 1.167 208 S CB -1.197 62.034 63.200 0.052 0.000 0.909 208 S HN 0.668 nan 8.310 nan 0.000 0.478 209 S N 0.000 115.714 115.700 0.023 0.000 2.498 209 S HA 0.000 4.470 4.470 0.001 0.000 0.327 209 S CA 0.000 58.211 58.200 0.019 0.000 1.107 209 S CB 0.000 63.204 63.200 0.006 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517