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_B 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 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 K N 2.881 123.341 120.400 0.099 0.000 2.273 2 K HA 0.372 4.693 4.320 0.001 0.000 0.287 2 K C 0.153 176.860 176.600 0.178 0.000 1.089 2 K CA -0.087 56.265 56.287 0.108 0.000 0.909 2 K CB 0.451 32.999 32.500 0.081 0.000 1.123 2 K HN 0.511 nan 8.250 nan 0.000 0.473 3 L N 1.951 123.279 121.223 0.175 0.000 2.640 3 L HA 0.094 4.434 4.340 0.001 0.000 0.230 3 L C 2.026 179.043 176.870 0.244 0.000 1.123 3 L CA 0.038 55.046 54.840 0.280 0.000 0.900 3 L CB 0.030 42.184 42.059 0.159 0.000 1.146 3 L HN 0.697 nan 8.230 nan 0.000 0.484 4 A N 1.451 124.346 122.820 0.124 0.000 1.948 4 A HA -0.129 4.192 4.320 0.001 0.000 0.220 4 A C -0.122 177.463 177.584 0.003 0.000 1.177 4 A CA 1.639 53.707 52.037 0.052 0.000 0.636 4 A CB -1.514 17.500 19.000 0.024 0.000 0.815 4 A HN 0.258 nan 8.150 nan 0.000 0.449 5 P HA -0.180 nan 4.420 nan 0.000 0.215 5 P C 0.903 178.073 177.300 -0.217 0.000 1.157 5 P CA 1.427 64.405 63.100 -0.203 0.000 0.874 5 P CB -0.233 31.231 31.700 -0.394 0.000 0.790 6 Y N -1.082 119.220 120.300 0.003 0.000 2.200 6 Y HA -0.089 4.461 4.550 0.001 0.000 0.290 6 Y C 2.361 178.238 175.900 -0.037 0.000 1.137 6 Y CA 0.769 58.867 58.100 -0.003 0.000 1.163 6 Y CB -1.312 37.169 38.460 0.035 0.000 0.988 6 Y HN -0.120 nan 8.280 nan 0.000 0.518 7 I N -0.711 119.943 120.570 0.140 0.000 2.226 7 I HA -0.277 3.894 4.170 0.001 0.000 0.245 7 I C 2.314 178.451 176.117 0.033 0.000 1.100 7 I CA 1.009 62.365 61.300 0.094 0.000 1.374 7 I CB -0.470 37.562 38.000 0.054 0.000 1.057 7 I HN 0.202 nan 8.210 nan 0.000 0.413 8 L N 0.901 122.107 121.223 -0.027 0.000 1.989 8 L HA -0.207 4.134 4.340 0.001 0.000 0.211 8 L C 2.487 179.338 176.870 -0.033 0.000 1.071 8 L CA 1.989 56.797 54.840 -0.053 0.000 0.749 8 L CB -0.736 41.283 42.059 -0.066 0.000 0.890 8 L HN 0.158 nan 8.230 nan 0.000 0.431 9 E N -0.357 119.814 120.200 -0.049 0.000 2.150 9 E HA -0.160 4.191 4.350 0.001 0.000 0.193 9 E C 2.374 178.933 176.600 -0.068 0.000 0.985 9 E CA 1.191 57.556 56.400 -0.059 0.000 0.814 9 E CB -0.394 29.257 29.700 -0.081 0.000 0.752 9 E HN 0.523 nan 8.360 nan 0.000 0.466 10 L N 0.310 121.483 121.223 -0.084 0.000 2.056 10 L HA -0.154 4.187 4.340 0.001 0.000 0.207 10 L C 2.548 179.515 176.870 0.161 0.000 1.078 10 L CA 0.793 55.564 54.840 -0.116 0.000 0.749 10 L CB -0.360 41.517 42.059 -0.302 0.000 0.901 10 L HN 0.102 nan 8.230 nan 0.000 0.433 11 L N -0.963 120.400 121.223 0.233 0.000 2.046 11 L HA -0.208 4.133 4.340 0.001 0.000 0.208 11 L C 2.573 179.496 176.870 0.089 0.000 1.077 11 L CA 1.526 56.474 54.840 0.181 0.000 0.747 11 L CB -0.758 41.329 42.059 0.047 0.000 0.896 11 L HN 0.283 nan 8.230 nan 0.000 0.432 12 T N -1.411 113.169 114.554 0.044 0.000 2.777 12 T HA -0.146 4.204 4.350 0.001 0.000 0.266 12 T C 2.133 176.855 174.700 0.036 0.000 1.040 12 T CA 1.475 63.590 62.100 0.025 0.000 1.141 12 T CB -0.134 68.735 68.868 0.002 0.000 0.868 12 T HN 0.236 nan 8.240 nan 0.000 0.444 13 S N 0.741 116.459 115.700 0.030 0.000 2.383 13 S HA -0.091 4.380 4.470 0.001 0.000 0.229 13 S C 2.232 176.883 174.600 0.084 0.000 1.030 13 S CA 0.827 59.049 58.200 0.037 0.000 1.002 13 S CB -0.453 62.739 63.200 -0.015 0.000 0.829 13 S HN 0.252 nan 8.310 nan 0.000 0.467 14 V N 2.342 122.327 119.914 0.118 0.000 2.446 14 V HA -0.011 4.110 4.120 0.001 0.000 0.244 14 V C 1.642 177.798 176.094 0.105 0.000 1.039 14 V CA 1.220 63.610 62.300 0.151 0.000 1.045 14 V CB -0.445 31.517 31.823 0.230 0.000 0.681 14 V HN 0.418 nan 8.190 nan 0.000 0.459 15 N N 0.019 118.765 118.700 0.076 0.000 2.461 15 N HA 0.003 4.744 4.740 0.001 0.000 0.188 15 N C 0.967 176.503 175.510 0.042 0.000 1.134 15 N CA 0.113 53.194 53.050 0.051 0.000 0.878 15 N CB -0.284 38.223 38.487 0.033 0.000 0.972 15 N HN 0.403 nan 8.380 nan 0.000 0.456 16 R N 1.142 121.671 120.500 0.048 0.000 2.740 16 R HA -0.038 4.303 4.340 0.001 0.000 0.263 16 R C -0.181 176.139 176.300 0.034 0.000 0.997 16 R CA 0.545 56.668 56.100 0.039 0.000 1.108 16 R CB 0.279 30.607 30.300 0.048 0.000 0.969 16 R HN 0.004 nan 8.270 nan 0.000 0.431 17 T N 5.066 119.633 114.554 0.022 0.000 2.866 17 T HA -0.070 4.281 4.350 0.001 0.000 0.293 17 T C 0.545 175.256 174.700 0.018 0.000 1.005 17 T CA 0.315 62.422 62.100 0.012 0.000 1.162 17 T CB -0.017 68.855 68.868 0.006 0.000 0.968 17 T HN 0.695 nan 8.240 nan 0.000 0.530 18 N N 0.959 119.664 118.700 0.008 0.000 2.725 18 N HA -0.141 4.600 4.740 0.001 0.000 0.249 18 N C 0.636 176.172 175.510 0.043 0.000 1.103 18 N CA 1.038 54.096 53.050 0.014 0.000 0.707 18 N CB -1.018 37.474 38.487 0.009 0.000 1.043 18 N HN 0.875 nan 8.380 nan 0.000 0.553 19 G N -0.481 108.352 108.800 0.055 0.000 2.588 19 G HA2 0.317 4.278 3.960 0.001 0.000 0.278 19 G HA3 0.317 4.278 3.960 0.001 0.000 0.278 19 G C 1.040 175.997 174.900 0.095 0.000 1.307 19 G CA 0.486 45.633 45.100 0.078 0.000 1.016 19 G HN 0.259 nan 8.290 nan 0.000 0.503 20 T N -3.179 111.437 114.554 0.104 0.000 3.086 20 T HA 0.358 4.708 4.350 0.001 0.000 0.250 20 T C 2.282 177.048 174.700 0.110 0.000 1.074 20 T CA 1.063 63.213 62.100 0.084 0.000 0.988 20 T CB 0.217 69.124 68.868 0.064 0.000 0.988 20 T HN 0.710 nan 8.240 nan 0.000 0.530 21 A N 2.862 125.754 122.820 0.119 0.000 1.909 21 A HA -0.280 4.040 4.320 0.001 0.000 0.221 21 A C 1.940 179.576 177.584 0.086 0.000 1.223 21 A CA 2.473 54.568 52.037 0.096 0.000 0.658 21 A CB -1.105 17.941 19.000 0.077 0.000 0.831 21 A HN 0.554 nan 8.150 nan 0.000 0.462 22 D N -1.095 119.392 120.400 0.144 0.000 2.249 22 D HA 0.034 4.674 4.640 0.001 0.000 0.205 22 D C 1.619 177.911 176.300 -0.012 0.000 0.962 22 D CA 1.116 55.209 54.000 0.155 0.000 0.860 22 D CB -0.030 41.007 40.800 0.395 0.000 0.955 22 D HN 0.538 nan 8.370 nan 0.000 0.505 23 L N -1.345 119.839 121.223 -0.065 0.000 2.554 23 L HA 0.294 4.635 4.340 0.001 0.000 0.225 23 L C 1.528 178.300 176.870 -0.164 0.000 1.104 23 L CA 0.446 55.122 54.840 -0.272 0.000 0.866 23 L CB -0.888 40.939 42.059 -0.385 0.000 1.047 23 L HN -0.098 nan 8.230 nan 0.000 0.468 24 L N 0.210 121.396 121.223 -0.062 0.000 1.970 24 L HA -0.126 4.215 4.340 0.001 0.000 0.212 24 L C 2.426 179.252 176.870 -0.072 0.000 1.071 24 L CA 1.996 56.825 54.840 -0.019 0.000 0.751 24 L CB -0.667 41.440 42.059 0.080 0.000 0.889 24 L HN 0.111 nan 8.230 nan 0.000 0.432 25 V N 0.232 120.109 119.914 -0.062 0.000 2.295 25 V HA -0.193 3.927 4.120 0.001 0.000 0.246 25 V C -0.091 175.938 176.094 -0.107 0.000 1.049 25 V CA 2.281 64.537 62.300 -0.074 0.000 1.024 25 V CB -1.904 29.892 31.823 -0.044 0.000 0.648 25 V HN 0.387 nan 8.190 nan 0.000 0.447 26 P HA -0.137 nan 4.420 nan 0.000 0.216 26 P C 1.901 179.110 177.300 -0.152 0.000 1.153 26 P CA 1.107 64.119 63.100 -0.145 0.000 0.848 26 P CB -0.058 31.524 31.700 -0.198 0.000 0.787 27 L N -0.926 120.197 121.223 -0.168 0.000 2.056 27 L HA -0.111 4.229 4.340 0.001 0.000 0.207 27 L C 2.203 178.966 176.870 -0.177 0.000 1.078 27 L CA 1.719 56.462 54.840 -0.162 0.000 0.749 27 L CB -1.389 40.574 42.059 -0.160 0.000 0.901 27 L HN -0.134 nan 8.230 nan 0.000 0.433 28 L N -0.852 120.241 121.223 -0.217 0.000 2.042 28 L HA -0.236 4.105 4.340 0.001 0.000 0.210 28 L C 2.773 179.514 176.870 -0.216 0.000 1.076 28 L CA 1.439 56.091 54.840 -0.314 0.000 0.749 28 L CB -0.483 41.322 42.059 -0.422 0.000 0.893 28 L HN 0.249 nan 8.230 nan 0.000 0.432 29 R N -0.558 119.855 120.500 -0.145 0.000 2.096 29 R HA -0.138 4.203 4.340 0.001 0.000 0.235 29 R C 2.251 178.504 176.300 -0.079 0.000 1.127 29 R CA 0.963 57.009 56.100 -0.091 0.000 0.968 29 R CB -0.117 30.140 30.300 -0.070 0.000 0.861 29 R HN 0.326 nan 8.270 nan 0.000 0.440 30 E N 0.749 120.893 120.200 -0.093 0.000 2.072 30 E HA -0.108 4.243 4.350 0.001 0.000 0.190 30 E C 2.098 178.657 176.600 -0.069 0.000 0.982 30 E CA 0.865 57.221 56.400 -0.074 0.000 0.803 30 E CB -0.070 29.582 29.700 -0.079 0.000 0.755 30 E HN 0.326 nan 8.360 nan 0.000 0.453 31 L N 0.556 121.720 121.223 -0.097 0.000 2.131 31 L HA -0.127 4.214 4.340 0.001 0.000 0.210 31 L C 2.398 179.229 176.870 -0.065 0.000 1.092 31 L CA 0.912 55.697 54.840 -0.092 0.000 0.759 31 L CB -0.422 41.548 42.059 -0.147 0.000 0.903 31 L HN 0.046 nan 8.230 nan 0.000 0.435 32 A N -0.039 122.741 122.820 -0.067 0.000 2.070 32 A HA -0.190 4.130 4.320 0.001 0.000 0.220 32 A C 2.213 179.801 177.584 0.008 0.000 1.159 32 A CA 1.284 53.316 52.037 -0.009 0.000 0.656 32 A CB -0.300 18.704 19.000 0.007 0.000 0.800 32 A HN 0.346 nan 8.150 nan 0.000 0.453 33 K N -1.550 118.845 120.400 -0.009 0.000 2.283 33 K HA 0.067 4.388 4.320 0.001 0.000 0.202 33 K C 1.236 177.838 176.600 0.004 0.000 1.048 33 K CA 0.619 56.904 56.287 -0.004 0.000 0.948 33 K CB -0.188 32.305 32.500 -0.011 0.000 0.742 33 K HN 0.708 nan 8.250 nan 0.000 0.458 34 G N 1.344 110.148 108.800 0.006 0.000 2.159 34 G HA2 -0.243 3.718 3.960 0.001 0.000 0.227 34 G HA3 -0.243 3.718 3.960 0.001 0.000 0.227 34 G C -0.203 174.710 174.900 0.022 0.000 0.986 34 G CA -0.247 44.864 45.100 0.018 0.000 0.651 34 G HN 0.216 nan 8.290 nan 0.000 0.523 35 R N 0.191 120.698 120.500 0.012 0.000 2.740 35 R HA 0.518 4.859 4.340 0.001 0.000 0.282 35 R C -2.727 173.581 176.300 0.013 0.000 0.969 35 R CA -2.050 54.060 56.100 0.016 0.000 0.918 35 R CB 1.597 31.904 30.300 0.011 0.000 1.175 35 R HN -0.002 nan 8.270 nan 0.000 0.464 36 P HA -0.029 nan 4.420 nan 0.000 0.265 36 P C -0.846 176.463 177.300 0.016 0.000 1.187 36 P CA -0.002 63.113 63.100 0.026 0.000 0.766 36 P CB 0.499 32.225 31.700 0.043 0.000 0.820 37 V N 2.975 122.895 119.914 0.009 0.000 2.357 37 V HA 0.239 4.359 4.120 0.001 0.000 0.284 37 V C 0.603 176.712 176.094 0.024 0.000 1.018 37 V CA -0.539 61.761 62.300 -0.001 0.000 0.841 37 V CB 0.999 32.802 31.823 -0.033 0.000 0.991 37 V HN 0.662 nan 8.190 nan 0.000 0.437 38 S N 5.306 121.022 115.700 0.027 0.000 2.585 38 S HA 0.297 4.768 4.470 0.001 0.000 0.273 38 S C 1.076 175.699 174.600 0.039 0.000 1.339 38 S CA -0.429 57.798 58.200 0.045 0.000 1.028 38 S CB 0.954 64.174 63.200 0.033 0.000 0.906 38 S HN 0.654 nan 8.310 nan 0.000 0.528 39 R N 0.499 121.036 120.500 0.062 0.000 2.096 39 R HA -0.085 4.256 4.340 0.001 0.000 0.235 39 R C 2.446 178.765 176.300 0.032 0.000 1.127 39 R CA 1.876 58.010 56.100 0.056 0.000 0.968 39 R CB -1.002 29.343 30.300 0.075 0.000 0.861 39 R HN 0.971 nan 8.270 nan 0.000 0.440 40 T N -2.540 112.030 114.554 0.027 0.000 2.942 40 T HA -0.027 4.323 4.350 0.001 0.000 0.265 40 T C 1.926 176.629 174.700 0.005 0.000 1.062 40 T CA 1.362 63.474 62.100 0.020 0.000 1.139 40 T CB -0.264 68.617 68.868 0.021 0.000 0.883 40 T HN 0.047 nan 8.240 nan 0.000 0.468 41 T N 2.367 116.920 114.554 -0.002 0.000 2.708 41 T HA 0.002 4.353 4.350 0.001 0.000 0.266 41 T C 1.763 176.438 174.700 -0.042 0.000 1.037 41 T CA 1.321 63.411 62.100 -0.018 0.000 1.146 41 T CB -0.558 68.300 68.868 -0.016 0.000 0.865 41 T HN 0.194 nan 8.240 nan 0.000 0.435 42 L N 1.385 122.578 121.223 -0.050 0.000 1.994 42 L HA 0.049 4.390 4.340 0.001 0.000 0.208 42 L C 2.678 179.471 176.870 -0.128 0.000 1.071 42 L CA 1.960 56.739 54.840 -0.101 0.000 0.745 42 L CB -1.038 40.962 42.059 -0.097 0.000 0.892 42 L HN 0.242 nan 8.230 nan 0.000 0.431 43 A N -0.776 122.012 122.820 -0.053 0.000 1.978 43 A HA -0.123 4.198 4.320 0.001 0.000 0.220 43 A C 2.296 179.875 177.584 -0.008 0.000 1.170 43 A CA 1.653 53.690 52.037 0.000 0.000 0.636 43 A CB -1.496 17.548 19.000 0.073 0.000 0.810 43 A HN 0.554 nan 8.150 nan 0.000 0.448 44 G N -0.220 108.567 108.800 -0.021 0.000 2.394 44 G HA2 -0.094 3.866 3.960 0.001 0.000 0.215 44 G HA3 -0.094 3.866 3.960 0.001 0.000 0.215 44 G C 1.497 176.370 174.900 -0.046 0.000 1.165 44 G CA 0.989 46.079 45.100 -0.016 0.000 0.784 44 G HN 0.473 nan 8.290 nan 0.000 0.535 45 I N 0.336 120.855 120.570 -0.085 0.000 2.252 45 I HA -0.083 4.088 4.170 0.001 0.000 0.245 45 I C 2.451 178.475 176.117 -0.155 0.000 1.102 45 I CA 0.764 61.998 61.300 -0.109 0.000 1.385 45 I CB -0.080 37.846 38.000 -0.124 0.000 1.064 45 I HN 0.089 nan 8.210 nan 0.000 0.414 46 L N -0.251 120.813 121.223 -0.266 0.000 2.395 46 L HA -0.061 4.280 4.340 0.001 0.000 0.218 46 L C 0.486 177.266 176.870 -0.149 0.000 1.130 46 L CA 0.307 54.880 54.840 -0.446 0.000 0.826 46 L CB -0.388 40.967 42.059 -1.174 0.000 0.941 46 L HN 0.254 nan 8.230 nan 0.000 0.451 47 D N -0.815 119.578 120.400 -0.011 0.000 2.705 47 D HA -0.211 4.430 4.640 0.001 0.000 0.240 47 D C -1.061 175.445 176.300 0.343 0.000 1.137 47 D CA 0.435 54.511 54.000 0.127 0.000 0.677 47 D CB -0.710 40.152 40.800 0.104 0.000 1.049 47 D HN 0.075 nan 8.370 nan 0.000 0.427 48 W N 0.071 121.366 121.300 -0.007 0.000 2.639 48 W HA 0.511 5.171 4.660 -0.000 0.000 0.347 48 W C -1.744 174.772 176.519 -0.005 0.000 1.067 48 W CA -2.250 55.091 57.345 -0.007 0.000 1.218 48 W CB -0.012 29.442 29.460 -0.009 0.000 1.393 48 W HN -0.047 nan 8.180 nan 0.000 0.557 49 P HA 0.117 nan 4.420 nan 0.000 0.268 49 P C 0.518 177.891 177.300 0.122 0.000 1.205 49 P CA 0.303 63.459 63.100 0.092 0.000 0.771 49 P CB 0.676 32.385 31.700 0.015 0.000 0.858 50 A N 2.852 125.726 122.820 0.089 0.000 1.903 50 A HA -0.254 4.067 4.320 0.001 0.000 0.219 50 A C 1.866 179.501 177.584 0.084 0.000 1.191 50 A CA 1.869 53.957 52.037 0.085 0.000 0.638 50 A CB -1.100 17.932 19.000 0.053 0.000 0.823 50 A HN 0.552 nan 8.150 nan 0.000 0.451 51 E N -1.183 119.048 120.200 0.052 0.000 2.502 51 E HA 0.034 4.385 4.350 0.001 0.000 0.194 51 E C 1.925 178.543 176.600 0.030 0.000 1.062 51 E CA 0.205 56.627 56.400 0.037 0.000 0.867 51 E CB -0.110 29.599 29.700 0.015 0.000 0.888 51 E HN 0.577 nan 8.360 nan 0.000 0.510 52 R N -0.345 120.174 120.500 0.032 0.000 2.093 52 R HA -0.038 4.303 4.340 0.001 0.000 0.224 52 R C 1.618 178.005 176.300 0.144 0.000 1.101 52 R CA 0.906 56.990 56.100 -0.026 0.000 0.979 52 R CB 0.091 30.256 30.300 -0.225 0.000 0.877 52 R HN 0.099 nan 8.270 nan 0.000 0.441 53 V N 1.012 121.101 119.914 0.293 0.000 2.358 53 V HA -0.172 3.948 4.120 0.001 0.000 0.246 53 V C 2.483 178.676 176.094 0.165 0.000 1.047 53 V CA 1.810 64.296 62.300 0.310 0.000 1.035 53 V CB -0.609 31.350 31.823 0.227 0.000 0.658 53 V HN 0.458 nan 8.190 nan 0.000 0.452 54 A N 0.217 123.105 122.820 0.114 0.000 1.877 54 A HA -0.136 4.185 4.320 0.001 0.000 0.216 54 A C 2.448 180.071 177.584 0.065 0.000 1.186 54 A CA 2.188 54.272 52.037 0.077 0.000 0.620 54 A CB -0.857 18.172 19.000 0.049 0.000 0.822 54 A HN 0.558 nan 8.150 nan 0.000 0.443 55 A N -0.605 122.246 122.820 0.052 0.000 1.877 55 A HA -0.031 4.289 4.320 0.001 0.000 0.216 55 A C 2.256 179.868 177.584 0.046 0.000 1.186 55 A CA 1.909 53.966 52.037 0.033 0.000 0.620 55 A CB -1.037 17.964 19.000 0.001 0.000 0.822 55 A HN 0.413 nan 8.150 nan 0.000 0.443 56 V N 0.057 120.015 119.914 0.074 0.000 2.295 56 V HA -0.252 3.869 4.120 0.001 0.000 0.246 56 V C 2.555 178.676 176.094 0.046 0.000 1.049 56 V CA 2.013 64.362 62.300 0.083 0.000 1.024 56 V CB -0.720 31.214 31.823 0.185 0.000 0.648 56 V HN 0.565 nan 8.190 nan 0.000 0.447 57 L N -0.359 120.898 121.223 0.056 0.000 2.156 57 L HA -0.149 4.192 4.340 0.001 0.000 0.208 57 L C 2.545 179.468 176.870 0.089 0.000 1.095 57 L CA 1.518 56.386 54.840 0.047 0.000 0.770 57 L CB -0.514 41.611 42.059 0.110 0.000 0.914 57 L HN 0.420 nan 8.230 nan 0.000 0.439 58 E N -0.192 120.057 120.200 0.082 0.000 2.110 58 E HA -0.235 4.116 4.350 0.001 0.000 0.193 58 E C 2.187 178.831 176.600 0.072 0.000 0.988 58 E CA 0.938 57.383 56.400 0.076 0.000 0.804 58 E CB 0.201 29.932 29.700 0.051 0.000 0.745 58 E HN 0.445 nan 8.360 nan 0.000 0.458 59 Q N -0.149 119.687 119.800 0.061 0.000 2.119 59 Q HA -0.041 4.300 4.340 0.001 0.000 0.201 59 Q C 0.828 176.880 176.000 0.088 0.000 0.972 59 Q CA 1.021 56.863 55.803 0.064 0.000 0.847 59 Q CB -0.134 28.636 28.738 0.054 0.000 0.903 59 Q HN 0.191 nan 8.270 nan 0.000 0.433 60 A N 2.176 125.045 122.820 0.080 0.000 2.981 60 A HA 0.156 4.477 4.320 0.001 0.000 0.280 60 A C 1.358 179.052 177.584 0.184 0.000 1.743 60 A CA 0.169 52.284 52.037 0.130 0.000 1.430 60 A CB -0.580 18.382 19.000 -0.064 0.000 1.085 60 A HN 0.355 nan 8.150 nan 0.000 0.597 61 T N -1.606 113.050 114.554 0.170 0.000 2.962 61 T HA -0.108 4.243 4.350 0.001 0.000 0.270 61 T C 1.640 176.433 174.700 0.155 0.000 1.088 61 T CA 1.796 63.984 62.100 0.147 0.000 1.127 61 T CB -0.194 68.734 68.868 0.100 0.000 0.883 61 T HN 0.378 nan 8.240 nan 0.000 0.493 62 S N 1.113 116.928 115.700 0.193 0.000 2.489 62 S HA 0.064 4.535 4.470 0.001 0.000 0.228 62 S C 0.879 175.623 174.600 0.242 0.000 0.995 62 S CA 0.122 58.377 58.200 0.092 0.000 0.934 62 S CB -0.469 62.698 63.200 -0.056 0.000 0.771 62 S HN 0.650 nan 8.310 nan 0.000 0.522 63 T N 3.585 118.383 114.554 0.407 0.000 2.891 63 T HA -0.009 4.342 4.350 0.001 0.000 0.296 63 T C 0.096 174.838 174.700 0.071 0.000 1.025 63 T CA 0.661 62.947 62.100 0.309 0.000 1.149 63 T CB 0.191 69.076 68.868 0.029 0.000 1.007 63 T HN 0.350 nan 8.240 nan 0.000 0.528 64 E N 1.695 121.923 120.200 0.047 0.000 2.216 64 E HA 0.428 4.779 4.350 0.001 0.000 0.279 64 E C -0.976 175.488 176.600 -0.228 0.000 0.997 64 E CA -0.552 55.854 56.400 0.011 0.000 0.817 64 E CB 1.023 30.819 29.700 0.160 0.000 1.096 64 E HN 0.567 nan 8.360 nan 0.000 0.393 65 Y N 0.920 121.284 120.300 0.105 0.000 2.562 65 Y HA 0.200 4.751 4.550 0.001 0.000 0.343 65 Y C 0.224 176.162 175.900 0.063 0.000 1.025 65 Y CA -1.059 57.086 58.100 0.076 0.000 1.082 65 Y CB 1.295 39.790 38.460 0.059 0.000 1.264 65 Y HN 0.557 nan 8.280 nan 0.000 0.478 66 D N -0.376 120.154 120.400 0.217 0.000 2.529 66 D HA 0.163 4.803 4.640 0.001 0.000 0.273 66 D C 0.693 177.061 176.300 0.113 0.000 1.197 66 D CA -0.741 53.340 54.000 0.135 0.000 1.070 66 D CB 0.550 41.409 40.800 0.099 0.000 1.134 66 D HN 0.597 nan 8.370 nan 0.000 0.590 67 K N -0.939 119.507 120.400 0.077 0.000 2.281 67 K HA -0.165 4.156 4.320 0.001 0.000 0.203 67 K C 0.228 176.856 176.600 0.047 0.000 1.046 67 K CA 1.335 57.655 56.287 0.054 0.000 0.938 67 K CB -0.242 32.283 32.500 0.042 0.000 0.737 67 K HN 0.231 nan 8.250 nan 0.000 0.458 68 D N 0.148 120.582 120.400 0.056 0.000 2.339 68 D HA 0.061 4.702 4.640 0.001 0.000 0.217 68 D C 0.991 177.319 176.300 0.047 0.000 1.050 68 D CA 0.928 54.955 54.000 0.045 0.000 0.856 68 D CB 0.761 41.589 40.800 0.046 0.000 0.922 68 D HN 0.533 nan 8.370 nan 0.000 0.518 69 G N 1.141 109.982 108.800 0.069 0.000 2.143 69 G HA2 -0.256 3.704 3.960 0.001 0.000 0.249 69 G HA3 -0.256 3.704 3.960 0.001 0.000 0.249 69 G C 0.244 175.254 174.900 0.185 0.000 0.981 69 G CA -0.331 44.800 45.100 0.052 0.000 0.665 69 G HN 0.182 nan 8.290 nan 0.000 0.528 70 N N 0.101 118.920 118.700 0.199 0.000 2.530 70 N HA 0.472 5.213 4.740 0.001 0.000 0.277 70 N C 0.826 176.479 175.510 0.240 0.000 1.168 70 N CA -0.377 52.792 53.050 0.199 0.000 0.979 70 N CB 0.734 39.284 38.487 0.105 0.000 1.141 70 N HN 0.307 nan 8.380 nan 0.000 0.459 71 I N 2.334 122.987 120.570 0.137 0.000 2.517 71 I HA 0.013 4.184 4.170 0.001 0.000 0.285 71 I C 1.530 177.624 176.117 -0.040 0.000 1.106 71 I CA 0.177 61.434 61.300 -0.072 0.000 1.402 71 I CB 0.218 38.149 38.000 -0.115 0.000 1.399 71 I HN 0.562 nan 8.210 nan 0.000 0.535 72 I N 2.223 122.763 120.570 -0.050 0.000 4.227 72 I HA 0.536 4.706 4.170 0.001 0.000 0.334 72 I C 0.668 176.797 176.117 0.019 0.000 1.341 72 I CA -0.169 61.136 61.300 0.009 0.000 1.123 72 I CB 0.698 38.731 38.000 0.056 0.000 1.097 72 I HN 0.510 nan 8.210 nan 0.000 0.399 73 G N 0.802 109.606 108.800 0.006 0.000 2.552 73 G HA2 0.493 4.454 3.960 0.001 0.000 0.288 73 G HA3 0.493 4.454 3.960 0.001 0.000 0.288 73 G C -2.347 172.609 174.900 0.092 0.000 1.358 73 G CA -0.294 44.849 45.100 0.072 0.000 1.305 73 G HN 0.080 nan 8.290 nan 0.000 0.602 74 Y N 2.572 122.622 120.300 -0.417 0.000 2.359 74 Y HA 0.477 5.028 4.550 0.002 0.000 0.336 74 Y C 0.951 176.214 175.900 -1.062 0.000 1.098 74 Y CA 0.382 58.069 58.100 -0.688 0.000 1.272 74 Y CB 1.251 39.534 38.460 -0.296 0.000 1.112 74 Y HN 1.546 nan 8.280 nan 0.000 0.481 75 G N 3.297 110.632 108.800 -2.442 0.000 4.754 75 G HA2 -0.369 3.592 3.960 0.001 0.000 0.222 75 G HA3 -0.369 3.592 3.960 0.001 0.000 0.222 75 G C -0.468 173.931 174.900 -0.836 0.000 1.377 75 G CA 0.445 44.754 45.100 -1.318 0.000 0.942 75 G HN 0.775 nan 8.290 nan 0.000 0.671 76 L N 2.001 122.781 121.223 -0.738 0.000 2.326 76 L HA 0.794 5.135 4.340 0.001 0.000 0.278 76 L C 0.348 176.995 176.870 -0.373 0.000 1.092 76 L CA 0.858 55.395 54.840 -0.505 0.000 0.810 76 L CB 1.773 43.410 42.059 -0.704 0.000 1.153 76 L HN 0.685 nan 8.230 nan 0.000 0.439 77 T N 4.241 118.726 114.554 -0.116 0.000 2.894 77 T HA 0.411 4.761 4.350 0.001 0.000 0.309 77 T C 0.733 175.548 174.700 0.192 0.000 1.208 77 T CA -0.617 61.518 62.100 0.058 0.000 1.016 77 T CB 0.816 69.824 68.868 0.234 0.000 1.192 77 T HN 0.587 nan 8.240 nan 0.000 0.491 78 L N 1.498 122.823 121.223 0.171 0.000 2.509 78 L HA 0.357 4.698 4.340 0.001 0.000 0.222 78 L C 1.553 178.578 176.870 0.258 0.000 1.123 78 L CA 0.192 55.160 54.840 0.213 0.000 0.856 78 L CB -0.078 42.056 42.059 0.124 0.000 0.985 78 L HN 0.408 nan 8.230 nan 0.000 0.456 79 R N 1.821 122.432 120.500 0.185 0.000 2.297 79 R HA 0.113 4.453 4.340 0.001 0.000 0.308 79 R C 0.138 176.331 176.300 -0.178 0.000 1.029 79 R CA -0.385 55.745 56.100 0.050 0.000 0.929 79 R CB 0.815 31.153 30.300 0.064 0.000 1.046 79 R HN 0.031 nan 8.270 nan 0.000 0.461 80 E N 2.564 122.467 120.200 -0.495 0.000 2.465 80 E HA -0.054 4.296 4.350 0.001 0.000 0.260 80 E C -0.661 175.601 176.600 -0.563 0.000 0.980 80 E CA 0.466 56.196 56.400 -1.116 0.000 0.927 80 E CB 0.612 29.920 29.700 -0.653 0.000 0.934 80 E HN 0.693 nan 8.360 nan 0.000 0.459 81 T N 0.290 114.545 114.554 -0.499 0.000 2.773 81 T HA 0.270 4.620 4.350 0.001 0.000 0.278 81 T C 0.773 175.464 174.700 -0.015 0.000 1.011 81 T CA -0.571 61.496 62.100 -0.055 0.000 1.014 81 T CB 1.354 70.367 68.868 0.241 0.000 1.293 81 T HN 0.220 nan 8.240 nan 0.000 0.554 82 S N -0.454 115.186 115.700 -0.100 0.000 2.555 82 S HA 0.116 4.586 4.470 0.001 0.000 0.230 82 S C -0.527 173.822 174.600 -0.418 0.000 0.978 82 S CA 0.425 58.433 58.200 -0.320 0.000 0.934 82 S CB -0.631 62.225 63.200 -0.574 0.000 0.766 82 S HN 0.606 nan 8.310 nan 0.000 0.533 83 Y N 0.999 121.451 120.300 0.253 0.000 2.587 83 Y HA 0.453 5.004 4.550 0.001 0.000 0.328 83 Y C -0.172 175.939 175.900 0.351 0.000 0.980 83 Y CA -1.001 57.268 58.100 0.281 0.000 1.272 83 Y CB 0.336 38.940 38.460 0.240 0.000 1.094 83 Y HN -0.224 nan 8.280 nan 0.000 0.503 84 V N 4.436 124.558 119.914 0.348 0.000 2.530 84 V HA 0.099 4.220 4.120 0.001 0.000 0.282 84 V C -0.501 175.704 176.094 0.185 0.000 1.048 84 V CA -0.316 62.095 62.300 0.185 0.000 0.997 84 V CB 0.741 32.610 31.823 0.077 0.000 0.987 84 V HN 0.605 nan 8.190 nan 0.000 0.477 85 F N 4.371 124.277 119.950 -0.073 0.000 2.564 85 F HA 0.396 4.924 4.527 0.001 0.000 0.368 85 F C 0.198 175.948 175.800 -0.083 0.000 1.127 85 F CA -0.480 57.509 58.000 -0.019 0.000 1.170 85 F CB 0.782 39.819 39.000 0.061 0.000 1.397 85 F HN 0.593 nan 8.300 nan 0.000 0.493 86 E N 6.246 126.302 120.200 -0.239 0.000 2.130 86 E HA 0.307 4.658 4.350 0.001 0.000 0.284 86 E C -1.025 175.426 176.600 -0.248 0.000 1.018 86 E CA -0.379 55.904 56.400 -0.195 0.000 0.817 86 E CB 0.735 30.342 29.700 -0.154 0.000 1.078 86 E HN 0.430 nan 8.360 nan 0.000 0.396 87 I N 4.314 124.800 120.570 -0.141 0.000 2.389 87 I HA 0.114 4.285 4.170 0.001 0.000 0.288 87 I C -0.215 175.866 176.117 -0.061 0.000 0.999 87 I CA -0.481 60.755 61.300 -0.106 0.000 1.129 87 I CB 1.502 39.494 38.000 -0.014 0.000 1.288 87 I HN 0.714 nan 8.210 nan 0.000 0.444 88 D N 5.025 125.388 120.400 -0.062 0.000 2.720 88 D HA -0.225 4.415 4.640 0.001 0.000 0.229 88 D C 0.339 176.615 176.300 -0.039 0.000 1.198 88 D CA 1.089 55.063 54.000 -0.043 0.000 0.639 88 D CB -0.481 40.303 40.800 -0.027 0.000 1.003 88 D HN 0.711 nan 8.370 nan 0.000 0.411 89 D N -1.765 118.605 120.400 -0.051 0.000 3.059 89 D HA -0.247 4.394 4.640 0.001 0.000 0.213 89 D C 0.269 176.546 176.300 -0.038 0.000 1.144 89 D CA 1.050 55.023 54.000 -0.044 0.000 0.975 89 D CB -0.697 40.084 40.800 -0.032 0.000 1.125 89 D HN 0.519 nan 8.370 nan 0.000 0.412 90 R N 0.658 121.136 120.500 -0.037 0.000 2.202 90 R HA 0.325 4.666 4.340 0.001 0.000 0.334 90 R C 0.430 176.699 176.300 -0.052 0.000 1.036 90 R CA -0.577 55.506 56.100 -0.028 0.000 0.878 90 R CB 1.083 31.377 30.300 -0.009 0.000 1.067 90 R HN 0.030 nan 8.270 nan 0.000 0.457 91 R N 5.217 125.672 120.500 -0.074 0.000 2.248 91 R HA 0.193 4.533 4.340 0.001 0.000 0.337 91 R C -0.570 175.575 176.300 -0.258 0.000 1.085 91 R CA -0.018 55.980 56.100 -0.170 0.000 0.934 91 R CB 0.154 30.360 30.300 -0.157 0.000 1.034 91 R HN 0.501 nan 8.270 nan 0.000 0.465 92 L N 3.950 125.028 121.223 -0.243 0.000 2.341 92 L HA 0.605 4.946 4.340 0.001 0.000 0.267 92 L C -0.781 175.816 176.870 -0.455 0.000 1.022 92 L CA -1.272 53.450 54.840 -0.197 0.000 0.844 92 L CB 0.943 43.053 42.059 0.085 0.000 1.436 92 L HN 0.485 nan 8.230 nan 0.000 0.483 93 Y N -0.890 119.521 120.300 0.185 0.000 2.609 93 Y HA 0.746 5.296 4.550 0.001 0.000 0.342 93 Y C -0.112 175.873 175.900 0.142 0.000 1.058 93 Y CA -0.885 57.341 58.100 0.210 0.000 1.055 93 Y CB 2.013 40.589 38.460 0.194 0.000 1.292 93 Y HN 0.537 nan 8.280 nan 0.000 0.476 94 A N -0.041 123.004 122.820 0.374 0.000 2.423 94 A HA 0.558 4.879 4.320 0.001 0.000 0.304 94 A C -0.748 177.043 177.584 0.345 0.000 1.104 94 A CA -0.735 51.414 52.037 0.187 0.000 0.757 94 A CB 0.683 19.699 19.000 0.026 0.000 1.313 94 A HN 0.866 nan 8.150 nan 0.000 0.423 95 W N 0.331 121.640 121.300 0.015 0.000 2.476 95 W HA 0.160 4.821 4.660 0.002 0.000 0.281 95 W C 0.995 177.387 176.519 -0.212 0.000 1.230 95 W CA 0.391 57.718 57.345 -0.031 0.000 1.287 95 W CB -1.073 28.342 29.460 -0.076 0.000 1.108 95 W HN 0.985 nan 8.180 nan 0.000 0.567 96 C N -3.925 115.166 119.300 -0.349 0.000 3.336 96 C HA 0.813 5.274 4.460 0.001 0.000 0.339 96 C C 1.634 175.883 174.990 -1.234 0.000 1.468 96 C CA -0.576 57.846 59.018 -0.994 0.000 1.287 96 C CB 1.158 28.540 27.740 -0.597 0.000 1.682 96 C HN 0.125 nan 8.230 nan 0.000 0.451 97 A N -0.020 122.012 122.820 -1.314 0.000 1.930 97 A HA 0.009 4.330 4.320 0.001 0.000 0.217 97 A C 1.883 179.047 177.584 -0.700 0.000 1.175 97 A CA 2.008 53.350 52.037 -1.159 0.000 0.627 97 A CB -0.705 17.329 19.000 -1.609 0.000 0.815 97 A HN 1.229 nan 8.150 nan 0.000 0.443 98 L N 0.048 120.930 121.223 -0.567 0.000 2.093 98 L HA -0.133 4.207 4.340 0.001 0.000 0.208 98 L C 1.627 178.242 176.870 -0.425 0.000 1.085 98 L CA 2.244 56.862 54.840 -0.369 0.000 0.755 98 L CB -0.581 41.330 42.059 -0.248 0.000 0.904 98 L HN 0.318 nan 8.230 nan 0.000 0.435 99 D N -1.005 119.043 120.400 -0.587 0.000 2.116 99 D HA -0.228 4.413 4.640 0.001 0.000 0.193 99 D C 2.107 177.731 176.300 -1.128 0.000 0.998 99 D CA 1.904 55.226 54.000 -1.130 0.000 0.836 99 D CB -0.520 39.678 40.800 -1.004 0.000 0.951 99 D HN 0.305 nan 8.370 nan 0.000 0.449 100 T N 0.294 114.564 114.554 -0.473 0.000 2.778 100 T HA -0.110 4.241 4.350 0.001 0.000 0.269 100 T C 1.911 176.720 174.700 0.183 0.000 1.050 100 T CA 0.759 62.888 62.100 0.049 0.000 1.137 100 T CB -0.129 68.897 68.868 0.263 0.000 0.860 100 T HN 0.138 nan 8.240 nan 0.000 0.468 101 L N -0.683 120.567 121.223 0.045 0.000 2.416 101 L HA 0.274 4.614 4.340 0.001 0.000 0.216 101 L C 2.071 179.007 176.870 0.110 0.000 1.098 101 L CA 0.427 55.387 54.840 0.201 0.000 0.840 101 L CB -0.154 42.038 42.059 0.222 0.000 0.981 101 L HN 0.242 nan 8.230 nan 0.000 0.462 102 I N -1.213 119.307 120.570 -0.082 0.000 2.494 102 I HA -0.122 4.049 4.170 0.001 0.000 0.250 102 I C 2.165 178.385 176.117 0.173 0.000 1.112 102 I CA 0.654 61.937 61.300 -0.030 0.000 1.438 102 I CB -0.043 37.881 38.000 -0.126 0.000 1.111 102 I HN 0.055 nan 8.210 nan 0.000 0.431 103 F N 1.329 121.328 119.950 0.081 0.000 2.134 103 F HA -0.056 4.472 4.527 0.002 0.000 0.299 103 F C -0.276 175.637 175.800 0.189 0.000 1.097 103 F CA 0.721 58.754 58.000 0.056 0.000 1.264 103 F CB -2.723 36.158 39.000 -0.199 0.000 1.001 103 F HN 0.059 nan 8.300 nan 0.000 0.479 104 P HA -0.186 nan 4.420 nan 0.000 0.216 104 P C 1.606 179.041 177.300 0.225 0.000 1.153 104 P CA 2.421 65.729 63.100 0.346 0.000 0.858 104 P CB -0.166 31.704 31.700 0.282 0.000 0.789 105 A N -1.006 121.937 122.820 0.205 0.000 1.969 105 A HA -0.108 4.213 4.320 0.001 0.000 0.218 105 A C 2.150 179.802 177.584 0.113 0.000 1.169 105 A CA 1.188 53.308 52.037 0.139 0.000 0.635 105 A CB -1.490 17.574 19.000 0.106 0.000 0.810 105 A HN 0.128 nan 8.150 nan 0.000 0.445 106 L N -0.416 120.891 121.223 0.141 0.000 2.217 106 L HA -0.030 4.311 4.340 0.001 0.000 0.211 106 L C 2.273 179.177 176.870 0.057 0.000 1.107 106 L CA 1.289 56.187 54.840 0.095 0.000 0.783 106 L CB -0.331 41.802 42.059 0.123 0.000 0.919 106 L HN 0.678 nan 8.230 nan 0.000 0.442 107 I N -4.210 116.410 120.570 0.083 0.000 3.968 107 I HA 0.384 4.554 4.170 0.001 0.000 0.328 107 I C 1.205 177.358 176.117 0.059 0.000 1.290 107 I CA 0.459 61.791 61.300 0.053 0.000 1.163 107 I CB 0.137 38.176 38.000 0.065 0.000 1.024 107 I HN 0.149 nan 8.210 nan 0.000 0.413 108 G N 2.410 111.255 108.800 0.075 0.000 2.225 108 G HA2 -0.237 3.724 3.960 0.001 0.000 0.264 108 G HA3 -0.237 3.724 3.960 0.001 0.000 0.264 108 G C -0.018 174.915 174.900 0.055 0.000 1.060 108 G CA 0.087 45.223 45.100 0.059 0.000 0.833 108 G HN 0.583 nan 8.290 nan 0.000 0.498 109 R N -1.202 119.343 120.500 0.075 0.000 2.836 109 R HA 0.648 4.988 4.340 0.001 0.000 0.269 109 R C -0.709 175.613 176.300 0.037 0.000 1.010 109 R CA -0.756 55.373 56.100 0.048 0.000 0.930 109 R CB 1.271 31.599 30.300 0.045 0.000 1.218 109 R HN 0.128 nan 8.270 nan 0.000 0.473 110 T N 1.049 115.595 114.554 -0.013 0.000 2.799 110 T HA 0.516 4.867 4.350 0.001 0.000 0.286 110 T C -0.463 174.148 174.700 -0.149 0.000 0.973 110 T CA -0.476 61.591 62.100 -0.054 0.000 1.035 110 T CB 1.463 70.301 68.868 -0.050 0.000 0.932 110 T HN 0.615 nan 8.240 nan 0.000 0.469 111 A N 3.586 126.259 122.820 -0.245 0.000 2.337 111 A HA 0.673 4.993 4.320 0.001 0.000 0.329 111 A C -0.040 177.345 177.584 -0.333 0.000 1.146 111 A CA -0.909 50.838 52.037 -0.482 0.000 0.800 111 A CB 0.846 19.174 19.000 -1.120 0.000 1.220 111 A HN 0.800 nan 8.150 nan 0.000 0.472 112 R N 1.518 121.836 120.500 -0.304 0.000 2.196 112 R HA 0.451 4.792 4.340 0.001 0.000 0.340 112 R C -1.122 175.049 176.300 -0.214 0.000 1.043 112 R CA -0.260 55.711 56.100 -0.215 0.000 0.883 112 R CB 1.142 31.345 30.300 -0.162 0.000 1.078 112 R HN 0.470 nan 8.270 nan 0.000 0.462 113 V N 2.765 122.574 119.914 -0.175 0.000 2.427 113 V HA 0.388 4.509 4.120 0.001 0.000 0.286 113 V C 0.018 176.030 176.094 -0.136 0.000 1.034 113 V CA -0.470 61.771 62.300 -0.099 0.000 0.893 113 V CB 1.601 33.415 31.823 -0.015 0.000 0.982 113 V HN 0.916 nan 8.190 nan 0.000 0.452 114 S N 2.951 118.602 115.700 -0.081 0.000 2.546 114 S HA 0.912 5.383 4.470 0.001 0.000 0.274 114 S C -0.660 173.880 174.600 -0.101 0.000 1.121 114 S CA -0.570 57.541 58.200 -0.150 0.000 0.887 114 S CB 2.260 65.374 63.200 -0.144 0.000 1.094 114 S HN 0.805 nan 8.310 nan 0.000 0.474 115 S N 0.032 115.592 115.700 -0.235 0.000 2.815 115 S HA 0.655 5.126 4.470 0.001 0.000 0.296 115 S C -2.184 172.138 174.600 -0.462 0.000 1.224 115 S CA -0.677 57.409 58.200 -0.189 0.000 0.938 115 S CB 0.657 63.890 63.200 0.055 0.000 1.285 115 S HN 0.926 nan 8.310 nan 0.000 0.549 116 H N -0.219 118.777 119.070 -0.123 0.000 2.806 116 H HA 0.450 5.007 4.556 0.001 0.000 0.367 116 H C -0.455 174.779 175.328 -0.157 0.000 1.136 116 H CA -0.368 55.605 56.048 -0.124 0.000 1.178 116 H CB 1.422 31.112 29.762 -0.121 0.000 1.718 116 H HN 0.720 nan 8.280 nan 0.000 0.540 117 C N 2.592 121.869 119.300 -0.039 0.000 2.523 117 C HA 0.207 4.668 4.460 0.001 0.000 0.406 117 C C 1.895 176.725 174.990 -0.266 0.000 1.449 117 C CA 0.463 59.393 59.018 -0.147 0.000 1.588 117 C CB -1.609 26.117 27.740 -0.022 0.000 2.514 117 C HN 0.948 nan 8.230 nan 0.000 0.606 118 A N 4.484 126.907 122.820 -0.661 0.000 2.067 118 A HA 0.178 4.499 4.320 0.001 0.000 0.219 118 A C 2.164 179.560 177.584 -0.313 0.000 1.158 118 A CA 1.823 53.444 52.037 -0.694 0.000 0.661 118 A CB -0.385 17.787 19.000 -1.380 0.000 0.801 118 A HN 1.400 nan 8.150 nan 0.000 0.452 119 A N -1.114 121.652 122.820 -0.089 0.000 1.997 119 A HA 0.182 4.502 4.320 0.001 0.000 0.212 119 A C 2.069 179.737 177.584 0.140 0.000 1.178 119 A CA 1.869 54.021 52.037 0.192 0.000 0.698 119 A CB -0.240 18.977 19.000 0.362 0.000 0.842 119 A HN 0.718 nan 8.150 nan 0.000 0.458 120 T N -6.622 107.978 114.554 0.076 0.000 2.969 120 T HA 0.422 4.773 4.350 0.001 0.000 0.258 120 T C 1.382 176.102 174.700 0.032 0.000 0.962 120 T CA 1.119 63.258 62.100 0.064 0.000 0.903 120 T CB 0.345 69.256 68.868 0.073 0.000 1.177 120 T HN 1.671 nan 8.240 nan 0.000 0.511 121 G N 1.901 110.708 108.800 0.012 0.000 2.162 121 G HA2 -0.039 3.922 3.960 0.001 0.000 0.260 121 G HA3 -0.039 3.922 3.960 0.001 0.000 0.260 121 G C 0.375 175.334 174.900 0.098 0.000 0.976 121 G CA 0.013 45.122 45.100 0.015 0.000 0.655 121 G HN 1.317 nan 8.290 nan 0.000 0.533 122 A N 0.684 123.548 122.820 0.073 0.000 2.511 122 A HA 0.598 4.919 4.320 0.001 0.000 0.242 122 A C -1.389 176.222 177.584 0.045 0.000 1.069 122 A CA -0.442 51.635 52.037 0.066 0.000 0.763 122 A CB 0.190 19.209 19.000 0.031 0.000 1.001 122 A HN 0.204 nan 8.150 nan 0.000 0.498 123 P HA 0.269 nan 4.420 nan 0.000 0.268 123 P C -0.525 176.653 177.300 -0.204 0.000 1.204 123 P CA 0.107 63.083 63.100 -0.207 0.000 0.768 123 P CB 0.739 32.356 31.700 -0.138 0.000 0.842 124 V N 0.400 120.135 119.914 -0.298 0.000 2.735 124 V HA 0.927 5.047 4.120 0.001 0.000 0.310 124 V C -0.521 175.374 176.094 -0.332 0.000 1.061 124 V CA -0.864 61.268 62.300 -0.280 0.000 0.913 124 V CB 1.990 33.633 31.823 -0.299 0.000 1.005 124 V HN 0.646 nan 8.190 nan 0.000 0.428 125 S N 4.844 120.365 115.700 -0.297 0.000 2.556 125 S HA 0.950 5.421 4.470 0.001 0.000 0.271 125 S C -1.386 173.055 174.600 -0.266 0.000 1.135 125 S CA -0.725 57.309 58.200 -0.277 0.000 0.858 125 S CB 2.045 65.126 63.200 -0.199 0.000 1.114 125 S HN 2.159 nan 8.310 nan 0.000 0.468 126 L N -1.506 119.566 121.223 -0.251 0.000 2.775 126 L HA 0.765 5.106 4.340 0.001 0.000 0.263 126 L C -0.731 176.034 176.870 -0.176 0.000 1.017 126 L CA -0.770 53.945 54.840 -0.209 0.000 0.891 126 L CB 0.337 42.255 42.059 -0.235 0.000 1.482 126 L HN 0.692 nan 8.230 nan 0.000 0.410 127 T N 1.156 115.616 114.554 -0.156 0.000 2.749 127 T HA 0.727 5.078 4.350 0.001 0.000 0.287 127 T C -0.332 174.282 174.700 -0.143 0.000 0.970 127 T CA -0.368 61.646 62.100 -0.143 0.000 0.980 127 T CB 1.331 70.127 68.868 -0.120 0.000 0.924 127 T HN 0.484 nan 8.240 nan 0.000 0.456 128 V N 4.081 123.925 119.914 -0.116 0.000 2.357 128 V HA 0.548 4.669 4.120 0.001 0.000 0.284 128 V C 0.467 176.556 176.094 -0.008 0.000 1.018 128 V CA -0.841 61.422 62.300 -0.061 0.000 0.841 128 V CB 1.253 33.114 31.823 0.063 0.000 0.991 128 V HN 1.021 nan 8.190 nan 0.000 0.437 129 S N 5.079 120.781 115.700 0.004 0.000 2.722 129 S HA 0.574 5.044 4.470 0.001 0.000 0.292 129 S C -1.855 172.856 174.600 0.185 0.000 1.135 129 S CA -1.561 56.676 58.200 0.061 0.000 1.003 129 S CB 1.879 65.093 63.200 0.022 0.000 1.067 129 S HN 0.411 nan 8.310 nan 0.000 0.546 130 P HA -0.101 nan 4.420 nan 0.000 0.217 130 P C 1.174 178.628 177.300 0.256 0.000 1.148 130 P CA 1.756 64.969 63.100 0.188 0.000 0.834 130 P CB -0.051 31.718 31.700 0.117 0.000 0.783 131 S N -2.987 112.862 115.700 0.248 0.000 2.520 131 S HA 0.141 4.612 4.470 0.001 0.000 0.219 131 S C 0.486 175.285 174.600 0.331 0.000 1.028 131 S CA -0.410 57.949 58.200 0.265 0.000 0.921 131 S CB -0.140 63.143 63.200 0.139 0.000 0.844 131 S HN 0.297 nan 8.310 nan 0.000 0.495 132 E N 0.852 121.136 120.200 0.140 0.000 2.423 132 E HA 0.576 4.927 4.350 0.001 0.000 0.280 132 E C -1.135 175.143 176.600 -0.537 0.000 1.030 132 E CA -1.351 54.918 56.400 -0.219 0.000 0.812 132 E CB 1.231 30.886 29.700 -0.075 0.000 1.313 132 E HN 0.356 nan 8.360 nan 0.000 0.456 133 I N -1.147 119.025 120.570 -0.663 0.000 2.648 133 I HA 0.598 4.769 4.170 0.001 0.000 0.304 133 I C -0.676 175.300 176.117 -0.235 0.000 1.009 133 I CA -0.793 60.223 61.300 -0.473 0.000 1.114 133 I CB 1.858 39.518 38.000 -0.566 0.000 1.293 133 I HN 0.411 nan 8.210 nan 0.000 0.449 134 Q N 3.245 122.939 119.800 -0.177 0.000 2.553 134 Q HA 0.489 4.830 4.340 0.001 0.000 0.293 134 Q C -0.330 175.605 176.000 -0.108 0.000 1.038 134 Q CA -0.308 55.429 55.803 -0.110 0.000 0.777 134 Q CB 2.145 30.830 28.738 -0.089 0.000 1.487 134 Q HN 1.167 nan 8.270 nan 0.000 0.426 135 A N 0.247 123.019 122.820 -0.079 0.000 2.560 135 A HA -0.150 4.171 4.320 0.001 0.000 0.299 135 A C -0.138 177.387 177.584 -0.099 0.000 1.484 135 A CA 0.600 52.590 52.037 -0.079 0.000 0.749 135 A CB -2.032 16.918 19.000 -0.082 0.000 1.072 135 A HN 0.274 nan 8.150 nan 0.000 0.426 136 V N 1.018 120.878 119.914 -0.090 0.000 2.415 136 V HA 0.279 4.399 4.120 0.001 0.000 0.267 136 V C 0.614 176.655 176.094 -0.088 0.000 1.042 136 V CA 0.566 62.798 62.300 -0.114 0.000 1.000 136 V CB 0.597 32.354 31.823 -0.111 0.000 1.015 136 V HN 0.595 nan 8.190 nan 0.000 0.478 137 E N 7.577 127.707 120.200 -0.118 0.000 2.220 137 E HA 0.379 4.730 4.350 0.001 0.000 0.256 137 E C -2.591 173.942 176.600 -0.111 0.000 0.881 137 E CA -1.758 54.584 56.400 -0.096 0.000 0.766 137 E CB 2.595 32.239 29.700 -0.093 0.000 1.187 137 E HN 0.464 nan 8.360 nan 0.000 0.419 138 P HA 0.086 nan 4.420 nan 0.000 0.276 138 P C 0.192 177.478 177.300 -0.023 0.000 1.252 138 P CA -0.160 62.917 63.100 -0.038 0.000 0.802 138 P CB 1.240 32.931 31.700 -0.016 0.000 1.035 139 A N 1.814 124.634 122.820 0.000 0.000 1.933 139 A HA -0.052 4.268 4.320 0.001 0.000 0.218 139 A C 2.032 179.656 177.584 0.066 0.000 1.175 139 A CA 1.966 54.023 52.037 0.032 0.000 0.628 139 A CB -1.740 17.282 19.000 0.036 0.000 0.814 139 A HN 0.668 nan 8.150 nan 0.000 0.444 140 G N -1.252 107.580 108.800 0.054 0.000 3.327 140 G HA2 0.325 4.286 3.960 0.001 0.000 0.240 140 G HA3 0.325 4.286 3.960 0.001 0.000 0.240 140 G C 0.486 175.432 174.900 0.078 0.000 1.222 140 G CA -0.233 44.910 45.100 0.072 0.000 0.871 140 G HN 0.473 nan 8.290 nan 0.000 0.525 141 M N 1.486 121.121 119.600 0.059 0.000 2.240 141 M HA 0.310 4.791 4.480 0.001 0.000 0.346 141 M C 0.277 176.658 176.300 0.136 0.000 1.236 141 M CA 0.290 55.635 55.300 0.076 0.000 0.986 141 M CB 0.501 33.101 32.600 -0.000 0.000 1.786 141 M HN 0.197 nan 8.290 nan 0.000 0.457 142 A N 4.781 127.725 122.820 0.207 0.000 2.387 142 A HA 0.879 5.199 4.320 0.001 0.000 0.303 142 A C -1.355 176.409 177.584 0.299 0.000 1.145 142 A CA -0.723 51.440 52.037 0.211 0.000 0.801 142 A CB 1.741 20.829 19.000 0.147 0.000 1.342 142 A HN 0.650 nan 8.150 nan 0.000 0.440 143 V N 0.820 120.845 119.914 0.184 0.000 2.841 143 V HA 0.583 4.704 4.120 0.001 0.000 0.310 143 V C 0.101 176.236 176.094 0.068 0.000 1.090 143 V CA -0.382 61.973 62.300 0.092 0.000 0.930 143 V CB 2.129 33.900 31.823 -0.088 0.000 1.014 143 V HN 1.162 nan 8.190 nan 0.000 0.425 144 S N 4.871 120.634 115.700 0.105 0.000 2.541 144 S HA 0.877 5.348 4.470 0.001 0.000 0.283 144 S C -0.852 173.683 174.600 -0.109 0.000 1.196 144 S CA -0.639 57.594 58.200 0.055 0.000 1.062 144 S CB 1.180 64.522 63.200 0.237 0.000 1.009 144 S HN 0.525 nan 8.310 nan 0.000 0.502 145 L N 2.184 123.336 121.223 -0.118 0.000 2.370 145 L HA 0.803 5.144 4.340 0.001 0.000 0.266 145 L C -0.462 176.408 176.870 0.000 0.000 1.002 145 L CA -1.184 53.543 54.840 -0.188 0.000 0.818 145 L CB 2.148 43.942 42.059 -0.440 0.000 1.325 145 L HN 0.741 nan 8.230 nan 0.000 0.418 146 V N -0.418 119.560 119.914 0.106 0.000 3.074 146 V HA 0.563 4.684 4.120 0.001 0.000 0.314 146 V C -0.347 176.060 176.094 0.522 0.000 1.117 146 V CA -1.067 61.397 62.300 0.274 0.000 1.014 146 V CB 2.052 33.946 31.823 0.117 0.000 1.057 146 V HN 0.577 nan 8.190 nan 0.000 0.438 147 L N 3.020 124.450 121.223 0.344 0.000 2.418 147 L HA 0.385 4.726 4.340 0.001 0.000 0.274 147 L C -2.140 174.858 176.870 0.214 0.000 1.135 147 L CA -1.301 53.654 54.840 0.192 0.000 0.870 147 L CB 0.948 43.000 42.059 -0.012 0.000 1.154 147 L HN 0.512 nan 8.230 nan 0.000 0.462 148 P HA 0.032 nan 4.420 nan 0.000 0.269 148 P C -0.996 176.326 177.300 0.037 0.000 1.209 148 P CA -0.195 62.935 63.100 0.050 0.000 0.776 148 P CB 0.513 32.079 31.700 -0.224 0.000 0.876 149 Q N 1.687 121.523 119.800 0.059 0.000 2.266 149 Q HA 0.127 4.468 4.340 0.001 0.000 0.261 149 Q C 1.217 177.235 176.000 0.031 0.000 0.985 149 Q CA -0.421 55.407 55.803 0.042 0.000 0.873 149 Q CB 1.628 30.400 28.738 0.058 0.000 1.306 149 Q HN 0.586 nan 8.270 nan 0.000 0.447 150 E N 0.756 120.968 120.200 0.021 0.000 2.028 150 E HA -0.020 4.330 4.350 0.001 0.000 0.190 150 E C 0.337 176.956 176.600 0.031 0.000 0.984 150 E CA 1.044 57.457 56.400 0.021 0.000 0.800 150 E CB 0.036 29.744 29.700 0.013 0.000 0.758 150 E HN 0.457 nan 8.360 nan 0.000 0.448 151 A N 1.164 124.002 122.820 0.030 0.000 3.260 151 A HA 0.643 4.964 4.320 0.001 0.000 0.268 151 A C -0.147 177.461 177.584 0.040 0.000 1.491 151 A CA 0.070 52.126 52.037 0.033 0.000 1.181 151 A CB -0.290 18.726 19.000 0.025 0.000 1.137 151 A HN 0.365 nan 8.150 nan 0.000 0.642 152 A N -0.035 122.814 122.820 0.049 0.000 2.574 152 A HA 0.571 4.891 4.320 0.001 0.000 0.297 152 A C -0.982 176.642 177.584 0.067 0.000 1.062 152 A CA -0.626 51.446 52.037 0.057 0.000 0.686 152 A CB 0.622 19.662 19.000 0.066 0.000 1.285 152 A HN 0.378 nan 8.150 nan 0.000 0.403 153 D N 1.072 121.509 120.400 0.061 0.000 2.487 153 D HA 0.235 4.876 4.640 0.001 0.000 0.243 153 D C 1.248 177.590 176.300 0.070 0.000 1.154 153 D CA 0.378 54.413 54.000 0.058 0.000 0.876 153 D CB 0.885 41.702 40.800 0.029 0.000 1.161 153 D HN 0.218 nan 8.370 nan 0.000 0.478 154 V N 4.771 124.740 119.914 0.092 0.000 2.407 154 V HA -0.207 3.914 4.120 0.001 0.000 0.248 154 V C 2.436 178.597 176.094 0.111 0.000 1.055 154 V CA 1.581 63.956 62.300 0.124 0.000 1.049 154 V CB -0.549 31.372 31.823 0.163 0.000 0.662 154 V HN 0.598 nan 8.190 nan 0.000 0.455 155 R N -0.322 120.165 120.500 -0.022 0.000 2.057 155 R HA -0.154 4.186 4.340 0.001 0.000 0.229 155 R C 2.452 178.690 176.300 -0.103 0.000 1.136 155 R CA 1.509 57.523 56.100 -0.145 0.000 0.952 155 R CB -0.303 29.739 30.300 -0.430 0.000 0.848 155 R HN 0.366 nan 8.270 nan 0.000 0.430 156 Q N 0.028 119.786 119.800 -0.071 0.000 2.297 156 Q HA -0.040 4.301 4.340 0.001 0.000 0.204 156 Q C 1.847 177.877 176.000 0.051 0.000 0.962 156 Q CA 1.388 57.163 55.803 -0.045 0.000 0.879 156 Q CB 0.090 28.816 28.738 -0.020 0.000 0.947 156 Q HN 0.139 nan 8.270 nan 0.000 0.462 157 S N -1.825 113.943 115.700 0.114 0.000 2.441 157 S HA 0.093 4.564 4.470 0.001 0.000 0.224 157 S C 1.207 176.005 174.600 0.330 0.000 1.043 157 S CA 0.339 58.666 58.200 0.211 0.000 0.948 157 S CB -0.115 63.183 63.200 0.163 0.000 0.810 157 S HN 0.455 nan 8.310 nan 0.000 0.504 158 F N 0.479 120.479 119.950 0.082 0.000 2.522 158 F HA 0.276 4.803 4.527 0.001 0.000 0.275 158 F C 2.236 178.019 175.800 -0.027 0.000 0.890 158 F CA 0.363 58.397 58.000 0.058 0.000 1.157 158 F CB -0.570 38.437 39.000 0.011 0.000 1.117 158 F HN 0.220 nan 8.300 nan 0.000 0.787 159 C N 1.271 120.543 119.300 -0.048 0.000 2.413 159 C HA -0.221 4.239 4.460 0.001 0.000 0.276 159 C C 3.131 177.909 174.990 -0.355 0.000 1.248 159 C CA 1.284 60.169 59.018 -0.221 0.000 1.742 159 C CB -1.894 25.838 27.740 -0.012 0.000 2.017 159 C HN 0.801 nan 8.230 nan 0.000 0.481 160 C N -0.333 118.766 119.300 -0.336 0.000 2.485 160 C HA 0.021 4.482 4.460 0.001 0.000 0.283 160 C C 1.890 176.540 174.990 -0.566 0.000 1.478 160 C CA 0.619 59.404 59.018 -0.388 0.000 1.741 160 C CB -1.949 25.560 27.740 -0.385 0.000 1.675 160 C HN 0.691 nan 8.230 nan 0.000 0.573 161 H N -0.546 118.312 119.070 -0.353 0.000 2.893 161 H HA 0.339 4.896 4.556 0.001 0.000 0.270 161 H C -0.031 174.907 175.328 -0.649 0.000 1.095 161 H CA 0.179 56.030 56.048 -0.328 0.000 1.186 161 H CB 0.538 30.238 29.762 -0.102 0.000 1.562 161 H HN 0.381 nan 8.280 nan 0.000 0.536 162 V N 4.309 123.727 119.914 -0.827 0.000 2.275 162 V HA 0.180 4.301 4.120 0.001 0.000 0.272 162 V C -0.027 175.596 176.094 -0.785 0.000 1.028 162 V CA -0.559 61.286 62.300 -0.759 0.000 0.810 162 V CB 0.524 31.814 31.823 -0.887 0.000 1.043 162 V HN 0.329 nan 8.190 nan 0.000 0.453 163 H N 2.978 121.843 119.070 -0.341 0.000 2.737 163 H HA 0.559 5.116 4.556 0.001 0.000 0.358 163 H C -0.876 174.146 175.328 -0.509 0.000 1.187 163 H CA -0.753 55.059 56.048 -0.393 0.000 1.221 163 H CB 1.765 31.122 29.762 -0.675 0.000 1.799 163 H HN 0.337 nan 8.280 nan 0.000 0.568 164 F N 0.314 120.179 119.950 -0.142 0.000 2.377 164 F HA 0.333 4.861 4.527 0.001 0.000 0.328 164 F C -0.167 175.300 175.800 -0.554 0.000 1.094 164 F CA -0.141 57.752 58.000 -0.178 0.000 1.093 164 F CB 0.630 39.596 39.000 -0.056 0.000 1.214 164 F HN 0.262 nan 8.300 nan 0.000 0.518 165 F N -0.246 119.789 119.950 0.141 0.000 2.588 165 F HA 0.495 5.022 4.527 0.001 0.000 0.310 165 F C 0.812 176.630 175.800 0.030 0.000 1.082 165 F CA -0.906 57.099 58.000 0.008 0.000 0.929 165 F CB 1.632 40.592 39.000 -0.067 0.000 1.254 165 F HN 0.490 nan 8.300 nan 0.000 0.455 166 A N 1.150 124.082 122.820 0.186 0.000 1.940 166 A HA 0.067 4.387 4.320 0.001 0.000 0.219 166 A C 0.788 178.433 177.584 0.101 0.000 1.176 166 A CA 1.942 54.039 52.037 0.100 0.000 0.631 166 A CB -0.531 18.515 19.000 0.077 0.000 0.814 166 A HN 0.782 nan 8.150 nan 0.000 0.446 167 S N -4.127 111.649 115.700 0.127 0.000 2.625 167 S HA 0.473 4.944 4.470 0.001 0.000 0.271 167 S C 0.486 175.132 174.600 0.077 0.000 1.161 167 S CA -0.080 58.175 58.200 0.090 0.000 0.820 167 S CB 1.190 64.428 63.200 0.063 0.000 1.137 167 S HN 0.203 nan 8.310 nan 0.000 0.470 168 V N 1.553 121.499 119.914 0.054 0.000 2.307 168 V HA -0.002 4.119 4.120 0.001 0.000 0.245 168 V C -0.972 175.122 176.094 0.001 0.000 1.045 168 V CA 1.867 64.181 62.300 0.023 0.000 1.024 168 V CB -1.721 30.122 31.823 0.033 0.000 0.651 168 V HN 0.733 nan 8.190 nan 0.000 0.449 169 P HA -0.113 nan 4.420 nan 0.000 0.215 169 P C 1.812 179.125 177.300 0.022 0.000 1.153 169 P CA 1.655 64.766 63.100 0.019 0.000 0.853 169 P CB -0.202 31.514 31.700 0.027 0.000 0.788 170 T N -0.483 114.092 114.554 0.035 0.000 2.708 170 T HA -0.151 4.200 4.350 0.001 0.000 0.266 170 T C 1.903 176.608 174.700 0.008 0.000 1.037 170 T CA 1.756 63.893 62.100 0.062 0.000 1.146 170 T CB -0.963 67.968 68.868 0.104 0.000 0.865 170 T HN 0.054 nan 8.240 nan 0.000 0.435 171 A N 1.363 124.093 122.820 -0.149 0.000 1.933 171 A HA -0.111 4.210 4.320 0.001 0.000 0.218 171 A C 2.189 179.633 177.584 -0.235 0.000 1.175 171 A CA 1.538 53.220 52.037 -0.591 0.000 0.628 171 A CB -0.492 18.073 19.000 -0.725 0.000 0.814 171 A HN 0.560 nan 8.150 nan 0.000 0.444 172 E N -0.172 119.977 120.200 -0.085 0.000 2.106 172 E HA -0.173 4.178 4.350 0.001 0.000 0.192 172 E C 1.369 177.990 176.600 0.035 0.000 0.984 172 E CA 1.102 57.496 56.400 -0.010 0.000 0.806 172 E CB -0.146 29.553 29.700 -0.003 0.000 0.750 172 E HN 0.533 nan 8.360 nan 0.000 0.458 173 D N 0.023 120.455 120.400 0.054 0.000 2.117 173 D HA -0.171 4.469 4.640 0.001 0.000 0.197 173 D C 1.491 177.868 176.300 0.128 0.000 0.987 173 D CA 0.745 54.791 54.000 0.076 0.000 0.829 173 D CB -0.441 40.409 40.800 0.083 0.000 0.961 173 D HN 0.284 nan 8.370 nan 0.000 0.460 174 W N 2.020 123.304 121.300 -0.027 0.000 2.355 174 W HA -0.174 4.487 4.660 0.001 0.000 0.309 174 W C 2.378 178.966 176.519 0.116 0.000 1.206 174 W CA 2.469 59.847 57.345 0.056 0.000 1.284 174 W CB -0.250 29.220 29.460 0.017 0.000 1.145 174 W HN -0.043 nan 8.180 nan 0.000 0.502 175 A N 0.168 123.100 122.820 0.188 0.000 1.933 175 A HA -0.216 4.105 4.320 0.001 0.000 0.218 175 A C 2.099 179.640 177.584 -0.072 0.000 1.175 175 A CA 2.474 54.508 52.037 -0.005 0.000 0.628 175 A CB -1.536 17.538 19.000 0.123 0.000 0.814 175 A HN 0.433 nan 8.150 nan 0.000 0.444 176 S N -0.114 115.567 115.700 -0.031 0.000 2.419 176 S HA -0.141 4.330 4.470 0.001 0.000 0.233 176 S C 1.702 176.250 174.600 -0.087 0.000 1.016 176 S CA 1.475 59.649 58.200 -0.042 0.000 0.974 176 S CB -0.339 62.850 63.200 -0.018 0.000 0.786 176 S HN 0.608 nan 8.310 nan 0.000 0.492 177 K N 0.187 120.506 120.400 -0.136 0.000 2.366 177 K HA 0.086 4.407 4.320 0.001 0.000 0.198 177 K C 0.153 176.536 176.600 -0.362 0.000 1.044 177 K CA 0.414 56.565 56.287 -0.226 0.000 0.973 177 K CB -0.039 32.312 32.500 -0.248 0.000 0.767 177 K HN 0.564 nan 8.250 nan 0.000 0.475 178 H N 2.094 120.953 119.070 -0.353 0.000 2.594 178 H HA 0.078 4.634 4.556 0.001 0.000 0.304 178 H C -0.136 175.065 175.328 -0.212 0.000 1.068 178 H CA -0.253 55.584 56.048 -0.352 0.000 1.308 178 H CB 0.941 30.347 29.762 -0.594 0.000 1.409 178 H HN 0.236 nan 8.280 nan 0.000 0.460 179 Q N 1.274 121.020 119.800 -0.091 0.000 2.222 179 Q HA 0.462 4.803 4.340 0.001 0.000 0.252 179 Q C 0.496 176.475 176.000 -0.036 0.000 0.926 179 Q CA -0.542 55.226 55.803 -0.058 0.000 0.899 179 Q CB 1.853 30.552 28.738 -0.065 0.000 1.250 179 Q HN 0.805 nan 8.270 nan 0.000 0.441 180 G N 1.683 110.462 108.800 -0.034 0.000 2.194 180 G HA2 -0.229 3.731 3.960 0.001 0.000 0.236 180 G HA3 -0.229 3.731 3.960 0.001 0.000 0.236 180 G C -0.065 174.805 174.900 -0.051 0.000 0.987 180 G CA -0.031 45.050 45.100 -0.032 0.000 0.635 180 G HN 0.531 nan 8.290 nan 0.000 0.520 181 L N 1.608 122.787 121.223 -0.074 0.000 2.278 181 L HA 0.424 4.764 4.340 0.001 0.000 0.287 181 L C 0.785 177.627 176.870 -0.046 0.000 1.072 181 L CA -0.444 54.324 54.840 -0.121 0.000 0.819 181 L CB 1.148 43.092 42.059 -0.191 0.000 1.176 181 L HN 0.258 nan 8.230 nan 0.000 0.435 182 E N 2.776 122.960 120.200 -0.027 0.000 2.324 182 E HA 0.177 4.528 4.350 0.001 0.000 0.271 182 E C 1.010 177.638 176.600 0.047 0.000 1.028 182 E CA 0.620 57.024 56.400 0.006 0.000 0.890 182 E CB 0.632 30.335 29.700 0.005 0.000 1.004 182 E HN 0.827 nan 8.360 nan 0.000 0.431 183 G N 3.914 112.747 108.800 0.055 0.000 2.160 183 G HA2 -0.290 3.671 3.960 0.001 0.000 0.251 183 G HA3 -0.290 3.671 3.960 0.001 0.000 0.251 183 G C 0.022 175.064 174.900 0.236 0.000 1.008 183 G CA 0.277 45.452 45.100 0.125 0.000 0.724 183 G HN 0.501 nan 8.290 nan 0.000 0.514 184 L N 0.770 122.072 121.223 0.131 0.000 2.534 184 L HA 0.586 4.927 4.340 0.001 0.000 0.271 184 L C 0.478 177.421 176.870 0.122 0.000 1.178 184 L CA 0.795 55.705 54.840 0.117 0.000 0.907 184 L CB 0.249 42.344 42.059 0.060 0.000 1.164 184 L HN 1.118 nan 8.230 nan 0.000 0.482 185 A N 6.007 128.886 122.820 0.100 0.000 2.572 185 A HA 0.774 5.095 4.320 0.001 0.000 0.295 185 A C -1.346 176.239 177.584 0.000 0.000 1.072 185 A CA -0.668 51.401 52.037 0.053 0.000 0.691 185 A CB 1.244 20.280 19.000 0.060 0.000 1.291 185 A HN 0.465 nan 8.150 nan 0.000 0.404 186 I N 2.295 122.862 120.570 -0.004 0.000 2.378 186 I HA 0.556 4.726 4.170 0.001 0.000 0.291 186 I C -0.058 176.046 176.117 -0.020 0.000 0.992 186 I CA -0.566 60.718 61.300 -0.027 0.000 1.154 186 I CB 0.975 38.947 38.000 -0.047 0.000 1.315 186 I HN 0.636 nan 8.210 nan 0.000 0.448 187 V N 2.965 122.868 119.914 -0.019 0.000 2.962 187 V HA 0.740 4.860 4.120 0.001 0.000 0.313 187 V C 0.227 176.348 176.094 0.046 0.000 1.099 187 V CA -0.833 61.470 62.300 0.006 0.000 0.971 187 V CB 1.611 33.421 31.823 -0.022 0.000 1.028 187 V HN 0.833 nan 8.190 nan 0.000 0.430 188 S N 1.835 117.581 115.700 0.077 0.000 2.576 188 S HA 0.166 4.637 4.470 0.001 0.000 0.272 188 S C 1.102 175.773 174.600 0.119 0.000 1.352 188 S CA 0.448 58.720 58.200 0.119 0.000 1.021 188 S CB 1.351 64.651 63.200 0.167 0.000 0.887 188 S HN 1.674 nan 8.310 nan 0.000 0.542 189 V N 2.219 122.196 119.914 0.104 0.000 2.490 189 V HA -0.174 3.946 4.120 0.001 0.000 0.250 189 V C 2.344 178.462 176.094 0.039 0.000 1.061 189 V CA 2.025 64.371 62.300 0.075 0.000 1.064 189 V CB -1.233 30.623 31.823 0.054 0.000 0.670 189 V HN 0.965 nan 8.190 nan 0.000 0.461 190 H N 0.175 119.314 119.070 0.114 0.000 2.353 190 H HA -0.142 4.415 4.556 0.001 0.000 0.300 190 H C 2.309 177.733 175.328 0.160 0.000 1.090 190 H CA 2.076 58.200 56.048 0.126 0.000 1.327 190 H CB -0.073 29.733 29.762 0.074 0.000 1.383 190 H HN 0.610 nan 8.280 nan 0.000 0.508 191 E N 0.524 120.859 120.200 0.226 0.000 2.106 191 E HA -0.070 4.281 4.350 0.001 0.000 0.192 191 E C 2.427 179.090 176.600 0.106 0.000 0.984 191 E CA 0.700 57.185 56.400 0.143 0.000 0.806 191 E CB 0.046 29.801 29.700 0.092 0.000 0.750 191 E HN 0.381 nan 8.360 nan 0.000 0.458 192 A N 0.873 123.751 122.820 0.096 0.000 1.929 192 A HA -0.147 4.174 4.320 0.001 0.000 0.216 192 A C 1.930 179.565 177.584 0.085 0.000 1.176 192 A CA 0.756 52.819 52.037 0.044 0.000 0.628 192 A CB -0.610 18.395 19.000 0.008 0.000 0.816 192 A HN 0.309 nan 8.150 nan 0.000 0.444 193 F N 1.300 121.263 119.950 0.021 0.000 2.134 193 F HA -0.043 4.485 4.527 0.001 0.000 0.299 193 F C 2.272 178.107 175.800 0.059 0.000 1.097 193 F CA 1.465 59.486 58.000 0.037 0.000 1.264 193 F CB -0.595 38.427 39.000 0.038 0.000 1.001 193 F HN 0.205 nan 8.300 nan 0.000 0.479 194 G N 0.496 109.362 108.800 0.110 0.000 2.422 194 G HA2 -0.249 3.711 3.960 0.001 0.000 0.218 194 G HA3 -0.249 3.711 3.960 0.001 0.000 0.218 194 G C 1.789 176.682 174.900 -0.012 0.000 1.146 194 G CA 0.815 45.938 45.100 0.039 0.000 0.769 194 G HN 0.489 nan 8.290 nan 0.000 0.547 195 L N 0.633 121.860 121.223 0.006 0.000 2.017 195 L HA 0.038 4.379 4.340 0.001 0.000 0.208 195 L C 2.899 179.780 176.870 0.018 0.000 1.073 195 L CA 1.764 56.617 54.840 0.022 0.000 0.745 195 L CB -0.605 41.457 42.059 0.004 0.000 0.894 195 L HN 0.269 nan 8.230 nan 0.000 0.432 196 G N -1.232 107.528 108.800 -0.067 0.000 2.442 196 G HA2 -0.284 3.676 3.960 0.001 0.000 0.219 196 G HA3 -0.284 3.676 3.960 0.001 0.000 0.219 196 G C 1.402 176.271 174.900 -0.052 0.000 1.141 196 G CA 0.661 45.722 45.100 -0.064 0.000 0.763 196 G HN 0.494 nan 8.290 nan 0.000 0.554 197 Q N -0.322 119.348 119.800 -0.216 0.000 2.084 197 Q HA -0.102 4.239 4.340 0.001 0.000 0.202 197 Q C 2.555 178.546 176.000 -0.014 0.000 0.978 197 Q CA 1.168 56.868 55.803 -0.171 0.000 0.844 197 Q CB -0.071 28.537 28.738 -0.216 0.000 0.898 197 Q HN 0.378 nan 8.270 nan 0.000 0.426 198 E N 0.031 120.264 120.200 0.054 0.000 2.107 198 E HA -0.141 4.210 4.350 0.001 0.000 0.191 198 E C 1.671 178.436 176.600 0.274 0.000 0.982 198 E CA 0.577 57.073 56.400 0.160 0.000 0.809 198 E CB -0.207 29.601 29.700 0.179 0.000 0.756 198 E HN 0.284 nan 8.360 nan 0.000 0.459 199 F N 2.870 122.863 119.950 0.072 0.000 2.075 199 F HA -0.211 4.317 4.527 0.001 0.000 0.297 199 F C 1.831 177.672 175.800 0.070 0.000 1.113 199 F CA 1.532 59.567 58.000 0.059 0.000 1.218 199 F CB -0.344 38.652 39.000 -0.006 0.000 0.984 199 F HN -0.044 nan 8.300 nan 0.000 0.472 200 N N 0.638 119.340 118.700 0.003 0.000 2.094 200 N HA -0.219 4.522 4.740 0.001 0.000 0.191 200 N C 2.062 177.492 175.510 -0.134 0.000 1.023 200 N CA 1.486 54.474 53.050 -0.103 0.000 0.857 200 N CB -0.634 37.867 38.487 0.023 0.000 1.013 200 N HN 0.367 nan 8.380 nan 0.000 0.426 201 R N -0.086 120.364 120.500 -0.084 0.000 2.083 201 R HA -0.119 4.221 4.340 0.001 0.000 0.237 201 R C 1.843 178.025 176.300 -0.197 0.000 1.137 201 R CA 1.571 57.592 56.100 -0.132 0.000 0.951 201 R CB -0.182 30.030 30.300 -0.145 0.000 0.851 201 R HN 0.414 nan 8.270 nan 0.000 0.434 202 H N -0.345 118.637 119.070 -0.147 0.000 2.357 202 H HA -0.116 4.441 4.556 0.001 0.000 0.301 202 H C 1.767 176.963 175.328 -0.220 0.000 1.082 202 H CA 1.487 57.443 56.048 -0.154 0.000 1.342 202 H CB -0.083 29.599 29.762 -0.132 0.000 1.389 202 H HN 0.116 nan 8.280 nan 0.000 0.511 203 L N 0.565 121.627 121.223 -0.268 0.000 2.013 203 L HA -0.178 4.163 4.340 0.001 0.000 0.212 203 L C 1.755 178.525 176.870 -0.166 0.000 1.073 203 L CA 1.610 56.244 54.840 -0.343 0.000 0.753 203 L CB -0.602 41.084 42.059 -0.621 0.000 0.890 203 L HN 0.266 nan 8.230 nan 0.000 0.432 204 L N -1.161 119.980 121.223 -0.137 0.000 2.141 204 L HA -0.191 4.149 4.340 0.001 0.000 0.209 204 L C 2.610 179.443 176.870 -0.063 0.000 1.094 204 L CA 1.113 55.904 54.840 -0.081 0.000 0.763 204 L CB -0.621 41.397 42.059 -0.069 0.000 0.908 204 L HN 0.401 nan 8.230 nan 0.000 0.437 205 Q N -0.386 119.370 119.800 -0.073 0.000 2.119 205 Q HA -0.168 4.173 4.340 0.001 0.000 0.201 205 Q C 2.294 178.276 176.000 -0.030 0.000 0.972 205 Q CA 2.032 57.804 55.803 -0.053 0.000 0.847 205 Q CB -0.165 28.532 28.738 -0.068 0.000 0.903 205 Q HN 0.644 nan 8.270 nan 0.000 0.433 206 T N -1.929 112.607 114.554 -0.030 0.000 3.023 206 T HA 0.044 4.395 4.350 0.001 0.000 0.266 206 T C 0.926 175.623 174.700 -0.004 0.000 1.093 206 T CA 0.047 62.139 62.100 -0.013 0.000 1.129 206 T CB -0.002 68.856 68.868 -0.016 0.000 0.899 206 T HN 0.012 nan 8.240 nan 0.000 0.491 207 M N 2.596 122.189 119.600 -0.012 0.000 2.238 207 M HA 0.172 4.653 4.480 0.001 0.000 0.350 207 M C 0.284 176.594 176.300 0.017 0.000 1.321 207 M CA -0.060 55.244 55.300 0.008 0.000 1.097 207 M CB 0.761 33.358 32.600 -0.005 0.000 1.713 207 M HN 0.107 nan 8.290 nan 0.000 0.455 208 S N 2.707 118.431 115.700 0.040 0.000 2.415 208 S HA 0.476 4.947 4.470 0.001 0.000 0.313 208 S C -0.596 174.033 174.600 0.049 0.000 1.067 208 S CA -0.295 57.929 58.200 0.040 0.000 1.099 208 S CB 0.268 63.496 63.200 0.046 0.000 0.991 208 S HN 0.747 nan 8.310 nan 0.000 0.491 209 S N 0.000 115.718 115.700 0.030 0.000 2.498 209 S HA 0.000 4.471 4.470 0.001 0.000 0.327 209 S CA 0.000 58.216 58.200 0.027 0.000 1.107 209 S CB 0.000 63.210 63.200 0.017 0.000 0.593 209 S HN 0.000 nan 8.310 nan 0.000 0.517