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 3f0o_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 RHLLQTMS 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 1.250 121.698 120.400 0.080 0.000 2.349 2 K HA 0.432 4.750 4.320 -0.002 0.000 0.288 2 K C -0.152 176.547 176.600 0.165 0.000 1.058 2 K CA -0.067 56.281 56.287 0.100 0.000 0.953 2 K CB 0.721 33.276 32.500 0.092 0.000 0.997 2 K HN 0.571 nan 8.250 nan 0.000 0.477 3 L N 2.303 123.612 121.223 0.144 0.000 2.693 3 L HA 0.096 4.435 4.340 -0.002 0.000 0.235 3 L C 1.958 178.965 176.870 0.229 0.000 1.127 3 L CA 0.037 55.003 54.840 0.210 0.000 0.914 3 L CB 0.091 42.200 42.059 0.083 0.000 1.193 3 L HN 0.786 nan 8.230 nan 0.000 0.502 4 A N 1.628 124.527 122.820 0.132 0.000 1.917 4 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 4 A C -0.184 177.420 177.584 0.033 0.000 1.182 4 A CA 1.787 53.860 52.037 0.061 0.000 0.633 4 A CB -1.588 17.431 19.000 0.031 0.000 0.819 4 A HN 0.259 nan 8.150 nan 0.000 0.448 5 P HA -0.130 nan 4.420 nan 0.000 0.217 5 P C 0.874 178.063 177.300 -0.186 0.000 1.150 5 P CA 1.156 64.176 63.100 -0.134 0.000 0.832 5 P CB -0.202 31.343 31.700 -0.257 0.000 0.787 6 Y N -0.797 119.500 120.300 -0.005 0.000 2.163 6 Y HA -0.115 4.433 4.550 -0.003 0.000 0.288 6 Y C 2.378 178.254 175.900 -0.040 0.000 1.136 6 Y CA 0.902 58.995 58.100 -0.013 0.000 1.147 6 Y CB -1.259 37.212 38.460 0.020 0.000 0.987 6 Y HN -0.148 nan 8.280 nan 0.000 0.509 7 I N -0.648 120.007 120.570 0.142 0.000 2.179 7 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 7 I C 2.350 178.483 176.117 0.027 0.000 1.088 7 I CA 1.127 62.483 61.300 0.094 0.000 1.357 7 I CB -0.489 37.519 38.000 0.012 0.000 1.051 7 I HN 0.215 nan 8.210 nan 0.000 0.409 8 L N 0.830 122.031 121.223 -0.036 0.000 2.012 8 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 8 L C 2.449 179.298 176.870 -0.035 0.000 1.073 8 L CA 1.993 56.800 54.840 -0.055 0.000 0.748 8 L CB -0.710 41.312 42.059 -0.063 0.000 0.891 8 L HN 0.161 nan 8.230 nan 0.000 0.431 9 E N -0.591 119.575 120.200 -0.056 0.000 2.152 9 E HA -0.157 4.191 4.350 -0.002 0.000 0.192 9 E C 2.211 178.766 176.600 -0.076 0.000 0.983 9 E CA 0.985 57.343 56.400 -0.070 0.000 0.818 9 E CB -0.464 29.173 29.700 -0.104 0.000 0.758 9 E HN 0.408 nan 8.360 nan 0.000 0.467 10 L N 0.637 121.806 121.223 -0.089 0.000 2.093 10 L HA -0.075 4.264 4.340 -0.002 0.000 0.208 10 L C 2.242 179.183 176.870 0.118 0.000 1.085 10 L CA 1.137 55.896 54.840 -0.135 0.000 0.755 10 L CB -0.421 41.449 42.059 -0.315 0.000 0.904 10 L HN 0.056 nan 8.230 nan 0.000 0.435 11 L N -1.447 119.905 121.223 0.216 0.000 2.046 11 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 11 L C 2.276 179.195 176.870 0.083 0.000 1.077 11 L CA 1.694 56.641 54.840 0.178 0.000 0.747 11 L CB -0.862 41.225 42.059 0.046 0.000 0.896 11 L HN 0.249 nan 8.230 nan 0.000 0.432 12 T N -1.784 112.793 114.554 0.038 0.000 2.821 12 T HA -0.179 4.169 4.350 -0.002 0.000 0.267 12 T C 2.117 176.833 174.700 0.026 0.000 1.046 12 T CA 1.616 63.729 62.100 0.021 0.000 1.139 12 T CB -0.085 68.782 68.868 -0.002 0.000 0.871 12 T HN 0.261 nan 8.240 nan 0.000 0.454 13 S N 0.221 115.930 115.700 0.014 0.000 2.406 13 S HA -0.036 4.433 4.470 -0.002 0.000 0.228 13 S C 1.999 176.628 174.600 0.048 0.000 1.020 13 S CA 0.614 58.820 58.200 0.010 0.000 0.965 13 S CB -0.234 62.942 63.200 -0.041 0.000 0.798 13 S HN 0.295 nan 8.310 nan 0.000 0.488 14 V N 1.579 121.546 119.914 0.088 0.000 2.599 14 V HA 0.167 4.286 4.120 -0.002 0.000 0.245 14 V C 1.027 177.209 176.094 0.147 0.000 1.046 14 V CA 0.807 63.195 62.300 0.147 0.000 1.065 14 V CB -0.562 31.413 31.823 0.253 0.000 0.703 14 V HN 0.392 nan 8.190 nan 0.000 0.464 15 N N 0.715 119.482 118.700 0.111 0.000 3.105 15 N HA 0.190 4.928 4.740 -0.002 0.000 0.256 15 N C 1.094 176.647 175.510 0.072 0.000 1.174 15 N CA 0.007 53.111 53.050 0.090 0.000 1.030 15 N CB 0.257 38.780 38.487 0.060 0.000 1.305 15 N HN 0.286 nan 8.380 nan 0.000 0.509 16 R N -0.412 120.138 120.500 0.082 0.000 2.173 16 R HA 0.096 4.435 4.340 -0.002 0.000 0.208 16 R C 0.248 176.582 176.300 0.056 0.000 1.035 16 R CA 0.750 56.889 56.100 0.064 0.000 1.004 16 R CB 0.176 30.518 30.300 0.070 0.000 0.917 16 R HN 0.436 nan 8.270 nan 0.000 0.462 17 T N -0.247 114.347 114.554 0.066 0.000 2.883 17 T HA 0.199 4.548 4.350 -0.002 0.000 0.301 17 T C -0.650 174.080 174.700 0.050 0.000 1.158 17 T CA -1.309 60.820 62.100 0.049 0.000 1.007 17 T CB 1.757 70.654 68.868 0.048 0.000 1.186 17 T HN 0.085 nan 8.240 nan 0.000 0.499 18 N N 0.252 118.966 118.700 0.022 0.000 2.458 18 N HA 0.361 5.100 4.740 -0.002 0.000 0.258 18 N C 1.334 176.866 175.510 0.036 0.000 1.219 18 N CA 0.607 53.668 53.050 0.019 0.000 0.902 18 N CB 0.114 38.592 38.487 -0.015 0.000 1.076 18 N HN 1.663 nan 8.380 nan 0.000 0.455 19 G N 0.738 109.599 108.800 0.103 0.000 2.213 19 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.236 19 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.236 19 G C 0.970 176.057 174.900 0.312 0.000 0.991 19 G CA 0.555 45.817 45.100 0.271 0.000 0.629 19 G HN 0.645 nan 8.290 nan 0.000 0.517 20 T N 1.087 115.751 114.554 0.183 0.000 2.684 20 T HA 0.074 4.422 4.350 -0.002 0.000 0.267 20 T C 2.763 177.522 174.700 0.098 0.000 1.036 20 T CA 2.688 64.880 62.100 0.154 0.000 1.148 20 T CB -0.428 68.528 68.868 0.147 0.000 0.863 20 T HN 1.213 nan 8.240 nan 0.000 0.436 21 A N 1.647 124.515 122.820 0.080 0.000 1.930 21 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 21 A C 2.089 179.678 177.584 0.008 0.000 1.175 21 A CA 1.510 53.567 52.037 0.034 0.000 0.627 21 A CB -0.543 18.467 19.000 0.016 0.000 0.815 21 A HN 0.333 nan 8.150 nan 0.000 0.443 22 D N -0.368 120.068 120.400 0.059 0.000 2.144 22 D HA -0.130 4.509 4.640 -0.002 0.000 0.199 22 D C 1.834 178.050 176.300 -0.141 0.000 0.984 22 D CA 1.196 55.212 54.000 0.027 0.000 0.834 22 D CB -0.186 40.749 40.800 0.225 0.000 0.955 22 D HN 0.489 nan 8.370 nan 0.000 0.465 23 L N -0.019 121.126 121.223 -0.130 0.000 2.162 23 L HA -0.016 4.323 4.340 -0.002 0.000 0.205 23 L C 2.076 178.777 176.870 -0.281 0.000 1.086 23 L CA 0.433 55.100 54.840 -0.288 0.000 0.778 23 L CB -0.003 41.956 42.059 -0.168 0.000 0.928 23 L HN -0.045 nan 8.230 nan 0.000 0.446 24 L N -0.609 120.479 121.223 -0.225 0.000 2.046 24 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 24 L C 2.246 178.967 176.870 -0.249 0.000 1.077 24 L CA 1.861 56.521 54.840 -0.300 0.000 0.747 24 L CB -0.591 41.382 42.059 -0.144 0.000 0.896 24 L HN 0.070 nan 8.230 nan 0.000 0.432 25 V N 0.494 120.310 119.914 -0.164 0.000 2.261 25 V HA -0.153 3.966 4.120 -0.002 0.000 0.246 25 V C -0.032 175.964 176.094 -0.163 0.000 1.047 25 V CA 2.127 64.347 62.300 -0.134 0.000 1.015 25 V CB -1.880 29.893 31.823 -0.082 0.000 0.642 25 V HN 0.355 nan 8.190 nan 0.000 0.446 26 P HA -0.145 nan 4.420 nan 0.000 0.216 26 P C 1.890 179.066 177.300 -0.206 0.000 1.150 26 P CA 1.134 64.121 63.100 -0.189 0.000 0.837 26 P CB -0.062 31.500 31.700 -0.230 0.000 0.786 27 L N -0.823 120.243 121.223 -0.261 0.000 2.017 27 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 27 L C 2.173 178.880 176.870 -0.272 0.000 1.073 27 L CA 1.772 56.442 54.840 -0.283 0.000 0.745 27 L CB -1.453 40.366 42.059 -0.400 0.000 0.894 27 L HN -0.136 nan 8.230 nan 0.000 0.432 28 L N -0.796 120.243 121.223 -0.307 0.000 2.079 28 L HA -0.214 4.124 4.340 -0.002 0.000 0.210 28 L C 2.754 179.498 176.870 -0.209 0.000 1.081 28 L CA 1.384 56.027 54.840 -0.329 0.000 0.752 28 L CB -0.520 41.304 42.059 -0.390 0.000 0.896 28 L HN 0.244 nan 8.230 nan 0.000 0.433 29 R N -0.535 119.872 120.500 -0.155 0.000 2.092 29 R HA -0.121 4.217 4.340 -0.002 0.000 0.231 29 R C 2.249 178.496 176.300 -0.088 0.000 1.119 29 R CA 0.867 56.909 56.100 -0.097 0.000 0.970 29 R CB -0.137 30.114 30.300 -0.082 0.000 0.864 29 R HN 0.310 nan 8.270 nan 0.000 0.440 30 E N 0.852 120.985 120.200 -0.111 0.000 2.072 30 E HA -0.114 4.235 4.350 -0.002 0.000 0.190 30 E C 2.112 178.663 176.600 -0.082 0.000 0.982 30 E CA 0.913 57.258 56.400 -0.092 0.000 0.803 30 E CB -0.090 29.549 29.700 -0.103 0.000 0.755 30 E HN 0.313 nan 8.360 nan 0.000 0.453 31 L N 0.557 121.713 121.223 -0.113 0.000 2.083 31 L HA -0.120 4.218 4.340 -0.002 0.000 0.209 31 L C 2.374 179.208 176.870 -0.060 0.000 1.083 31 L CA 1.010 55.791 54.840 -0.098 0.000 0.752 31 L CB -0.431 41.536 42.059 -0.154 0.000 0.899 31 L HN 0.038 nan 8.230 nan 0.000 0.433 32 A N -0.174 122.612 122.820 -0.057 0.000 2.178 32 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 32 A C 2.149 179.739 177.584 0.010 0.000 1.157 32 A CA 1.278 53.319 52.037 0.007 0.000 0.689 32 A CB -0.366 18.655 19.000 0.034 0.000 0.787 32 A HN 0.370 nan 8.150 nan 0.000 0.465 33 K N -1.530 118.863 120.400 -0.011 0.000 2.432 33 K HA 0.147 4.465 4.320 -0.002 0.000 0.196 33 K C 1.177 177.777 176.600 -0.000 0.000 1.038 33 K CA 0.527 56.809 56.287 -0.008 0.000 0.986 33 K CB -0.104 32.386 32.500 -0.017 0.000 0.782 33 K HN 0.670 nan 8.250 nan 0.000 0.485 34 G N 1.616 110.418 108.800 0.004 0.000 2.141 34 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.231 34 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.231 34 G C -0.214 174.698 174.900 0.019 0.000 0.984 34 G CA -0.193 44.916 45.100 0.016 0.000 0.660 34 G HN 0.241 nan 8.290 nan 0.000 0.525 35 R N -0.083 120.422 120.500 0.009 0.000 2.854 35 R HA 0.552 4.891 4.340 -0.002 0.000 0.271 35 R C -2.743 173.562 176.300 0.008 0.000 0.994 35 R CA -2.079 54.029 56.100 0.013 0.000 0.945 35 R CB 1.621 31.926 30.300 0.009 0.000 1.194 35 R HN 0.009 nan 8.270 nan 0.000 0.476 36 P HA 0.009 nan 4.420 nan 0.000 0.267 36 P C -0.912 176.392 177.300 0.007 0.000 1.200 36 P CA -0.154 62.957 63.100 0.018 0.000 0.772 36 P CB 0.540 32.263 31.700 0.037 0.000 0.855 37 V N 2.140 122.053 119.914 -0.002 0.000 2.417 37 V HA 0.321 4.440 4.120 -0.002 0.000 0.291 37 V C 0.456 176.558 176.094 0.014 0.000 1.024 37 V CA -0.510 61.782 62.300 -0.013 0.000 0.861 37 V CB 1.310 33.102 31.823 -0.051 0.000 0.985 37 V HN 0.669 nan 8.190 nan 0.000 0.436 38 S N 5.028 120.737 115.700 0.015 0.000 2.610 38 S HA 0.389 4.857 4.470 -0.002 0.000 0.273 38 S C 0.942 175.559 174.600 0.028 0.000 1.274 38 S CA -0.648 57.573 58.200 0.035 0.000 1.023 38 S CB 1.201 64.418 63.200 0.027 0.000 0.962 38 S HN 0.644 nan 8.310 nan 0.000 0.523 39 R N 0.592 121.124 120.500 0.053 0.000 2.120 39 R HA -0.079 4.260 4.340 -0.002 0.000 0.234 39 R C 2.348 178.665 176.300 0.028 0.000 1.123 39 R CA 1.786 57.915 56.100 0.050 0.000 0.975 39 R CB -1.069 29.278 30.300 0.079 0.000 0.866 39 R HN 0.959 nan 8.270 nan 0.000 0.446 40 T N -2.105 112.464 114.554 0.024 0.000 2.867 40 T HA -0.074 4.275 4.350 -0.002 0.000 0.268 40 T C 1.958 176.655 174.700 -0.004 0.000 1.057 40 T CA 1.570 63.680 62.100 0.016 0.000 1.136 40 T CB -0.394 68.484 68.868 0.017 0.000 0.874 40 T HN 0.062 nan 8.240 nan 0.000 0.466 41 T N 2.321 116.867 114.554 -0.013 0.000 2.708 41 T HA 0.101 4.450 4.350 -0.002 0.000 0.266 41 T C 1.883 176.545 174.700 -0.064 0.000 1.037 41 T CA 1.134 63.214 62.100 -0.034 0.000 1.146 41 T CB -0.506 68.342 68.868 -0.033 0.000 0.865 41 T HN 0.280 nan 8.240 nan 0.000 0.435 42 L N 0.622 121.799 121.223 -0.076 0.000 2.046 42 L HA -0.106 4.232 4.340 -0.002 0.000 0.208 42 L C 3.058 179.833 176.870 -0.158 0.000 1.077 42 L CA 1.233 55.990 54.840 -0.137 0.000 0.747 42 L CB -0.705 41.272 42.059 -0.136 0.000 0.896 42 L HN 0.254 nan 8.230 nan 0.000 0.432 43 A N 0.318 123.097 122.820 -0.068 0.000 1.883 43 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 43 A C 2.375 179.936 177.584 -0.038 0.000 1.186 43 A CA 1.966 53.994 52.037 -0.015 0.000 0.624 43 A CB -1.308 17.724 19.000 0.053 0.000 0.822 43 A HN 0.466 nan 8.150 nan 0.000 0.444 44 G N -0.283 108.493 108.800 -0.040 0.000 2.402 44 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.216 44 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.216 44 G C 1.518 176.377 174.900 -0.069 0.000 1.162 44 G CA 1.062 46.140 45.100 -0.036 0.000 0.777 44 G HN 0.487 nan 8.290 nan 0.000 0.539 45 I N 0.112 120.615 120.570 -0.112 0.000 2.315 45 I HA -0.067 4.102 4.170 -0.002 0.000 0.248 45 I C 2.468 178.472 176.117 -0.188 0.000 1.117 45 I CA 0.756 61.974 61.300 -0.137 0.000 1.404 45 I CB -0.044 37.862 38.000 -0.157 0.000 1.071 45 I HN 0.120 nan 8.210 nan 0.000 0.419 46 L N -0.393 120.650 121.223 -0.301 0.000 2.375 46 L HA 0.010 4.349 4.340 -0.002 0.000 0.215 46 L C -0.013 176.733 176.870 -0.207 0.000 1.108 46 L CA 0.346 54.891 54.840 -0.492 0.000 0.830 46 L CB -0.193 41.117 42.059 -1.250 0.000 0.959 46 L HN 0.215 nan 8.230 nan 0.000 0.457 47 D N -1.928 118.445 120.400 -0.044 0.000 2.873 47 D HA -0.162 4.476 4.640 -0.002 0.000 0.228 47 D C -0.926 175.589 176.300 0.359 0.000 1.122 47 D CA 0.523 54.599 54.000 0.126 0.000 0.758 47 D CB -0.965 39.908 40.800 0.122 0.000 1.094 47 D HN 0.156 nan 8.370 nan 0.000 0.434 48 W N 0.354 121.649 121.300 -0.007 0.000 2.647 48 W HA 0.510 5.168 4.660 -0.003 0.000 0.353 48 W C -1.923 174.595 176.519 -0.002 0.000 1.080 48 W CA -2.426 54.917 57.345 -0.004 0.000 1.208 48 W CB -0.320 29.137 29.460 -0.005 0.000 1.396 48 W HN -0.226 nan 8.180 nan 0.000 0.573 49 P HA 0.131 nan 4.420 nan 0.000 0.271 49 P C 0.288 177.680 177.300 0.153 0.000 1.216 49 P CA 0.171 63.347 63.100 0.127 0.000 0.776 49 P CB 0.911 32.646 31.700 0.059 0.000 0.881 50 A N 3.330 126.216 122.820 0.110 0.000 2.070 50 A HA -0.181 4.137 4.320 -0.002 0.000 0.220 50 A C 1.979 179.623 177.584 0.101 0.000 1.159 50 A CA 1.234 53.334 52.037 0.105 0.000 0.656 50 A CB -0.737 18.305 19.000 0.070 0.000 0.800 50 A HN 0.544 nan 8.150 nan 0.000 0.453 51 E N -0.256 119.990 120.200 0.077 0.000 2.077 51 E HA -0.223 4.125 4.350 -0.002 0.000 0.193 51 E C 2.163 178.805 176.600 0.070 0.000 0.989 51 E CA 1.362 57.797 56.400 0.058 0.000 0.800 51 E CB -0.311 29.408 29.700 0.031 0.000 0.746 51 E HN 0.737 nan 8.360 nan 0.000 0.452 52 R N 0.895 121.442 120.500 0.077 0.000 2.075 52 R HA -0.094 4.245 4.340 -0.002 0.000 0.232 52 R C 2.382 178.801 176.300 0.198 0.000 1.126 52 R CA 0.986 57.121 56.100 0.059 0.000 0.963 52 R CB -0.098 30.162 30.300 -0.065 0.000 0.858 52 R HN -0.032 nan 8.270 nan 0.000 0.435 53 V N 1.219 121.316 119.914 0.305 0.000 2.332 53 V HA -0.278 3.840 4.120 -0.002 0.000 0.248 53 V C 2.486 178.697 176.094 0.196 0.000 1.055 53 V CA 2.042 64.518 62.300 0.292 0.000 1.038 53 V CB -0.831 31.108 31.823 0.194 0.000 0.651 53 V HN 0.570 nan 8.190 nan 0.000 0.450 54 A N -0.218 122.690 122.820 0.148 0.000 1.933 54 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 54 A C 2.404 180.059 177.584 0.118 0.000 1.175 54 A CA 2.037 54.147 52.037 0.122 0.000 0.628 54 A CB -0.686 18.363 19.000 0.081 0.000 0.814 54 A HN 0.581 nan 8.150 nan 0.000 0.444 55 A N -0.610 122.271 122.820 0.102 0.000 1.898 55 A HA 0.051 4.369 4.320 -0.002 0.000 0.216 55 A C 2.214 179.862 177.584 0.106 0.000 1.181 55 A CA 1.636 53.721 52.037 0.080 0.000 0.620 55 A CB -0.857 18.169 19.000 0.042 0.000 0.819 55 A HN 0.356 nan 8.150 nan 0.000 0.442 56 V N 0.202 120.202 119.914 0.143 0.000 2.295 56 V HA -0.254 3.864 4.120 -0.002 0.000 0.246 56 V C 2.552 178.764 176.094 0.198 0.000 1.049 56 V CA 1.958 64.362 62.300 0.174 0.000 1.024 56 V CB -0.752 31.216 31.823 0.242 0.000 0.648 56 V HN 0.565 nan 8.190 nan 0.000 0.447 57 L N -0.238 121.113 121.223 0.214 0.000 2.141 57 L HA -0.192 4.146 4.340 -0.002 0.000 0.209 57 L C 2.570 179.581 176.870 0.235 0.000 1.094 57 L CA 1.744 56.743 54.840 0.265 0.000 0.763 57 L CB -0.526 41.705 42.059 0.288 0.000 0.908 57 L HN 0.436 nan 8.230 nan 0.000 0.437 58 E N -0.236 120.068 120.200 0.174 0.000 2.153 58 E HA -0.241 4.107 4.350 -0.002 0.000 0.194 58 E C 2.079 178.749 176.600 0.116 0.000 0.988 58 E CA 0.939 57.418 56.400 0.132 0.000 0.811 58 E CB 0.224 29.977 29.700 0.089 0.000 0.746 58 E HN 0.432 nan 8.360 nan 0.000 0.466 59 Q N -0.324 119.547 119.800 0.118 0.000 2.297 59 Q HA 0.028 4.366 4.340 -0.002 0.000 0.204 59 Q C 0.603 176.667 176.000 0.107 0.000 0.962 59 Q CA 0.887 56.750 55.803 0.099 0.000 0.879 59 Q CB 0.071 28.866 28.738 0.095 0.000 0.947 59 Q HN 0.210 nan 8.270 nan 0.000 0.462 60 A N 1.417 124.324 122.820 0.145 0.000 3.004 60 A HA 0.204 4.523 4.320 -0.002 0.000 0.286 60 A C 1.113 178.752 177.584 0.091 0.000 1.632 60 A CA -0.118 51.986 52.037 0.112 0.000 1.339 60 A CB -0.352 18.765 19.000 0.195 0.000 1.136 60 A HN 0.103 nan 8.150 nan 0.000 0.577 61 T N 0.579 115.172 114.554 0.065 0.000 2.721 61 T HA -0.148 4.200 4.350 -0.002 0.000 0.268 61 T C 2.060 176.786 174.700 0.044 0.000 1.038 61 T CA 2.457 64.592 62.100 0.058 0.000 1.145 61 T CB -0.013 68.873 68.868 0.029 0.000 0.858 61 T HN 0.635 nan 8.240 nan 0.000 0.459 62 S N 0.657 116.360 115.700 0.005 0.000 2.522 62 S HA 0.035 4.503 4.470 -0.002 0.000 0.227 62 S C 0.995 175.635 174.600 0.066 0.000 0.986 62 S CA 0.099 58.262 58.200 -0.061 0.000 0.929 62 S CB -0.166 62.911 63.200 -0.204 0.000 0.769 62 S HN 0.475 nan 8.310 nan 0.000 0.529 63 T N 3.683 118.307 114.554 0.117 0.000 2.905 63 T HA 0.020 4.369 4.350 -0.002 0.000 0.299 63 T C 0.136 174.840 174.700 0.006 0.000 1.024 63 T CA 0.573 62.728 62.100 0.093 0.000 1.151 63 T CB 0.246 69.151 68.868 0.062 0.000 0.987 63 T HN 0.353 nan 8.240 nan 0.000 0.535 64 E N 1.957 122.147 120.200 -0.017 0.000 2.197 64 E HA 0.390 4.738 4.350 -0.002 0.000 0.281 64 E C -0.941 175.501 176.600 -0.263 0.000 0.995 64 E CA -0.483 55.909 56.400 -0.014 0.000 0.808 64 E CB 0.960 30.737 29.700 0.128 0.000 1.093 64 E HN 0.568 nan 8.360 nan 0.000 0.394 65 Y N 0.974 121.333 120.300 0.099 0.000 2.562 65 Y HA 0.203 4.751 4.550 -0.003 0.000 0.343 65 Y C 0.337 176.275 175.900 0.063 0.000 1.025 65 Y CA -1.045 57.101 58.100 0.078 0.000 1.082 65 Y CB 1.247 39.746 38.460 0.065 0.000 1.264 65 Y HN 0.554 nan 8.280 nan 0.000 0.478 66 D N -0.503 120.026 120.400 0.215 0.000 2.539 66 D HA 0.162 4.800 4.640 -0.002 0.000 0.276 66 D C 0.549 176.919 176.300 0.117 0.000 1.206 66 D CA -0.794 53.286 54.000 0.134 0.000 1.081 66 D CB 0.565 41.423 40.800 0.097 0.000 1.142 66 D HN 0.603 nan 8.370 nan 0.000 0.595 67 K N -1.047 119.400 120.400 0.079 0.000 2.362 67 K HA -0.099 4.220 4.320 -0.002 0.000 0.200 67 K C 0.077 176.708 176.600 0.051 0.000 1.046 67 K CA 1.057 57.379 56.287 0.058 0.000 0.952 67 K CB -0.149 32.377 32.500 0.044 0.000 0.753 67 K HN 0.182 nan 8.250 nan 0.000 0.466 68 D N 0.397 120.833 120.400 0.061 0.000 2.350 68 D HA 0.065 4.703 4.640 -0.002 0.000 0.213 68 D C 0.991 177.327 176.300 0.060 0.000 1.031 68 D CA 0.914 54.946 54.000 0.052 0.000 0.861 68 D CB 0.765 41.596 40.800 0.051 0.000 0.926 68 D HN 0.508 nan 8.370 nan 0.000 0.520 69 G N 1.041 109.893 108.800 0.087 0.000 2.143 69 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.249 69 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.249 69 G C 0.251 175.277 174.900 0.209 0.000 0.981 69 G CA -0.319 44.833 45.100 0.087 0.000 0.665 69 G HN 0.190 nan 8.290 nan 0.000 0.528 70 N N -0.075 118.748 118.700 0.204 0.000 2.493 70 N HA 0.519 5.257 4.740 -0.002 0.000 0.275 70 N C 0.697 176.340 175.510 0.221 0.000 1.186 70 N CA -0.384 52.784 53.050 0.196 0.000 0.978 70 N CB 0.797 39.345 38.487 0.102 0.000 1.184 70 N HN 0.271 nan 8.380 nan 0.000 0.487 71 I N 1.845 122.481 120.570 0.112 0.000 2.471 71 I HA 0.066 4.235 4.170 -0.002 0.000 0.286 71 I C 1.607 177.691 176.117 -0.055 0.000 1.079 71 I CA 0.117 61.365 61.300 -0.087 0.000 1.398 71 I CB 0.346 38.286 38.000 -0.100 0.000 1.403 71 I HN 0.561 nan 8.210 nan 0.000 0.530 72 I N 2.026 122.554 120.570 -0.071 0.000 4.327 72 I HA 0.554 4.722 4.170 -0.002 0.000 0.331 72 I C 0.596 176.716 176.117 0.005 0.000 1.348 72 I CA -0.167 61.130 61.300 -0.006 0.000 1.152 72 I CB 0.735 38.760 38.000 0.042 0.000 1.151 72 I HN 0.525 nan 8.210 nan 0.000 0.410 73 G N 0.842 109.634 108.800 -0.013 0.000 2.734 73 G HA2 0.517 4.476 3.960 -0.002 0.000 0.293 73 G HA3 0.517 4.476 3.960 -0.002 0.000 0.293 73 G C -2.289 172.613 174.900 0.003 0.000 1.422 73 G CA -0.300 44.820 45.100 0.033 0.000 1.177 73 G HN 0.110 nan 8.290 nan 0.000 0.565 74 Y N 2.324 122.324 120.300 -0.501 0.000 2.477 74 Y HA 0.452 5.001 4.550 -0.002 0.000 0.332 74 Y C 0.928 176.204 175.900 -1.039 0.000 1.151 74 Y CA 0.120 57.823 58.100 -0.662 0.000 1.349 74 Y CB 0.700 38.959 38.460 -0.335 0.000 1.108 74 Y HN 1.650 nan 8.280 nan 0.000 0.567 75 G N 2.262 109.894 108.800 -1.946 0.000 4.039 75 G HA2 -0.353 3.605 3.960 -0.002 0.000 0.220 75 G HA3 -0.353 3.605 3.960 -0.002 0.000 0.220 75 G C -0.502 173.978 174.900 -0.700 0.000 1.391 75 G CA 0.341 44.812 45.100 -1.049 0.000 0.920 75 G HN 0.716 nan 8.290 nan 0.000 0.599 76 L N 1.945 122.728 121.223 -0.733 0.000 2.312 76 L HA 0.823 5.162 4.340 -0.002 0.000 0.281 76 L C 0.308 176.973 176.870 -0.341 0.000 1.070 76 L CA 0.740 55.279 54.840 -0.502 0.000 0.805 76 L CB 1.817 43.465 42.059 -0.685 0.000 1.174 76 L HN 0.641 nan 8.230 nan 0.000 0.434 77 T N 4.095 118.594 114.554 -0.091 0.000 2.894 77 T HA 0.429 4.778 4.350 -0.002 0.000 0.309 77 T C 0.645 175.468 174.700 0.204 0.000 1.208 77 T CA -0.589 61.550 62.100 0.065 0.000 1.016 77 T CB 0.840 69.838 68.868 0.217 0.000 1.192 77 T HN 0.576 nan 8.240 nan 0.000 0.491 78 L N 1.339 122.669 121.223 0.179 0.000 2.558 78 L HA 0.380 4.719 4.340 -0.002 0.000 0.225 78 L C 1.501 178.526 176.870 0.258 0.000 1.128 78 L CA -0.019 54.960 54.840 0.232 0.000 0.868 78 L CB -0.052 42.087 42.059 0.134 0.000 1.006 78 L HN 0.284 nan 8.230 nan 0.000 0.454 79 R N 2.277 122.880 120.500 0.172 0.000 2.254 79 R HA 0.111 4.450 4.340 -0.002 0.000 0.318 79 R C -0.249 175.910 176.300 -0.235 0.000 1.031 79 R CA -0.255 55.858 56.100 0.022 0.000 0.905 79 R CB 0.794 31.128 30.300 0.058 0.000 1.050 79 R HN 0.145 nan 8.270 nan 0.000 0.456 80 E N 2.494 122.358 120.200 -0.559 0.000 2.652 80 E HA -0.094 4.255 4.350 -0.002 0.000 0.255 80 E C -0.497 175.773 176.600 -0.549 0.000 0.952 80 E CA 0.685 56.406 56.400 -1.131 0.000 0.947 80 E CB 0.560 29.889 29.700 -0.619 0.000 0.912 80 E HN 0.712 nan 8.360 nan 0.000 0.489 81 T N 0.264 114.547 114.554 -0.452 0.000 2.742 81 T HA 0.285 4.633 4.350 -0.002 0.000 0.282 81 T C 0.705 175.414 174.700 0.015 0.000 1.025 81 T CA -0.463 61.617 62.100 -0.033 0.000 1.020 81 T CB 1.330 70.338 68.868 0.235 0.000 1.317 81 T HN 0.214 nan 8.240 nan 0.000 0.538 82 S N -0.451 115.196 115.700 -0.089 0.000 2.555 82 S HA 0.140 4.608 4.470 -0.002 0.000 0.230 82 S C -0.592 173.761 174.600 -0.411 0.000 0.978 82 S CA 0.303 58.317 58.200 -0.310 0.000 0.934 82 S CB -0.638 62.228 63.200 -0.557 0.000 0.766 82 S HN 0.605 nan 8.310 nan 0.000 0.533 83 Y N 0.954 121.418 120.300 0.272 0.000 2.464 83 Y HA 0.472 5.021 4.550 -0.002 0.000 0.326 83 Y C -0.175 175.935 175.900 0.351 0.000 0.969 83 Y CA -1.008 57.270 58.100 0.296 0.000 1.270 83 Y CB 0.443 39.064 38.460 0.268 0.000 1.103 83 Y HN -0.220 nan 8.280 nan 0.000 0.491 84 V N 4.610 124.731 119.914 0.344 0.000 2.498 84 V HA 0.197 4.316 4.120 -0.002 0.000 0.279 84 V C -0.623 175.591 176.094 0.200 0.000 1.048 84 V CA -0.478 61.933 62.300 0.184 0.000 0.967 84 V CB 0.985 32.848 31.823 0.067 0.000 0.988 84 V HN 0.612 nan 8.190 nan 0.000 0.473 85 F N 4.268 124.186 119.950 -0.055 0.000 2.771 85 F HA 0.472 4.998 4.527 -0.003 0.000 0.365 85 F C 0.030 175.793 175.800 -0.062 0.000 1.169 85 F CA -0.355 57.647 58.000 0.002 0.000 1.093 85 F CB 1.066 40.120 39.000 0.090 0.000 1.363 85 F HN 0.535 nan 8.300 nan 0.000 0.496 86 E N 6.621 126.664 120.200 -0.262 0.000 2.166 86 E HA 0.458 4.807 4.350 -0.002 0.000 0.275 86 E C -0.868 175.580 176.600 -0.253 0.000 0.941 86 E CA -0.812 55.472 56.400 -0.193 0.000 0.784 86 E CB 2.425 32.034 29.700 -0.152 0.000 1.115 86 E HN 0.358 nan 8.360 nan 0.000 0.399 87 I N 3.937 124.427 120.570 -0.133 0.000 2.382 87 I HA 0.134 4.302 4.170 -0.002 0.000 0.285 87 I C 0.305 176.384 176.117 -0.064 0.000 1.007 87 I CA -0.142 61.096 61.300 -0.104 0.000 1.142 87 I CB 0.590 38.577 38.000 -0.022 0.000 1.289 87 I HN 0.600 nan 8.210 nan 0.000 0.453 88 D N 4.157 124.516 120.400 -0.070 0.000 3.771 88 D HA -0.276 4.362 4.640 -0.002 0.000 0.145 88 D C 0.799 177.070 176.300 -0.048 0.000 0.892 88 D CA 2.100 56.069 54.000 -0.050 0.000 1.080 88 D CB -0.316 40.464 40.800 -0.034 0.000 0.498 88 D HN 0.752 nan 8.370 nan 0.000 0.499 89 D N 1.042 121.422 120.400 -0.034 0.000 2.336 89 D HA 0.005 4.644 4.640 -0.002 0.000 0.228 89 D C 0.075 176.360 176.300 -0.026 0.000 1.120 89 D CA 0.221 54.204 54.000 -0.029 0.000 0.839 89 D CB 0.050 40.838 40.800 -0.020 0.000 0.932 89 D HN 0.077 nan 8.370 nan 0.000 0.509 90 R N 1.132 121.615 120.500 -0.029 0.000 2.393 90 R HA 0.357 4.696 4.340 -0.002 0.000 0.315 90 R C -0.246 176.029 176.300 -0.041 0.000 0.952 90 R CA -0.659 55.428 56.100 -0.022 0.000 0.842 90 R CB 1.729 32.026 30.300 -0.005 0.000 1.163 90 R HN 0.100 nan 8.270 nan 0.000 0.450 91 R N 4.421 124.886 120.500 -0.058 0.000 2.202 91 R HA 0.406 4.745 4.340 -0.002 0.000 0.334 91 R C -0.486 175.702 176.300 -0.187 0.000 1.036 91 R CA -0.147 55.871 56.100 -0.136 0.000 0.878 91 R CB 0.331 30.540 30.300 -0.152 0.000 1.067 91 R HN 0.492 nan 8.270 nan 0.000 0.457 92 L N 3.661 124.770 121.223 -0.191 0.000 2.211 92 L HA 0.640 4.979 4.340 -0.002 0.000 0.259 92 L C -0.920 175.743 176.870 -0.345 0.000 1.031 92 L CA -1.276 53.487 54.840 -0.128 0.000 0.877 92 L CB 1.085 43.213 42.059 0.115 0.000 1.457 92 L HN 0.497 nan 8.230 nan 0.000 0.466 93 Y N -0.824 119.589 120.300 0.188 0.000 2.638 93 Y HA 0.794 5.344 4.550 0.000 0.000 0.339 93 Y C -0.137 175.863 175.900 0.167 0.000 1.084 93 Y CA -0.906 57.327 58.100 0.221 0.000 1.068 93 Y CB 2.086 40.667 38.460 0.202 0.000 1.294 93 Y HN 0.585 nan 8.280 nan 0.000 0.480 94 A N -0.286 122.783 122.820 0.414 0.000 2.469 94 A HA 0.530 4.848 4.320 -0.002 0.000 0.299 94 A C -0.871 176.950 177.584 0.396 0.000 1.098 94 A CA -0.746 51.441 52.037 0.249 0.000 0.737 94 A CB 0.658 19.714 19.000 0.094 0.000 1.312 94 A HN 0.859 nan 8.150 nan 0.000 0.414 95 W N 0.401 121.760 121.300 0.098 0.000 2.519 95 W HA 0.182 4.842 4.660 0.000 0.000 0.266 95 W C 0.903 177.354 176.519 -0.114 0.000 1.253 95 W CA 0.335 57.706 57.345 0.044 0.000 1.274 95 W CB -1.012 28.463 29.460 0.025 0.000 1.114 95 W HN 1.016 nan 8.180 nan 0.000 0.596 96 C N -4.305 114.877 119.300 -0.197 0.000 3.295 96 C HA 0.778 5.237 4.460 -0.002 0.000 0.341 96 C C 1.587 175.907 174.990 -1.116 0.000 1.418 96 C CA -0.721 57.818 59.018 -0.798 0.000 1.240 96 C CB 1.047 28.509 27.740 -0.464 0.000 1.562 96 C HN 0.107 nan 8.230 nan 0.000 0.457 97 A N 0.203 122.232 122.820 -1.319 0.000 1.902 97 A HA -0.036 4.283 4.320 -0.002 0.000 0.217 97 A C 1.892 179.064 177.584 -0.686 0.000 1.181 97 A CA 2.193 53.503 52.037 -1.211 0.000 0.623 97 A CB -0.742 17.276 19.000 -1.637 0.000 0.818 97 A HN 1.422 nan 8.150 nan 0.000 0.443 98 L N 0.099 121.008 121.223 -0.523 0.000 2.083 98 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 98 L C 1.611 178.264 176.870 -0.362 0.000 1.083 98 L CA 2.344 56.995 54.840 -0.316 0.000 0.752 98 L CB -0.669 41.282 42.059 -0.180 0.000 0.899 98 L HN 0.331 nan 8.230 nan 0.000 0.433 99 D N -0.691 119.421 120.400 -0.480 0.000 2.133 99 D HA -0.222 4.417 4.640 -0.002 0.000 0.195 99 D C 2.193 177.979 176.300 -0.858 0.000 0.997 99 D CA 2.076 55.544 54.000 -0.888 0.000 0.840 99 D CB -0.444 39.914 40.800 -0.736 0.000 0.947 99 D HN 0.574 nan 8.370 nan 0.000 0.452 100 T N -1.310 113.051 114.554 -0.320 0.000 2.929 100 T HA -0.075 4.274 4.350 -0.002 0.000 0.271 100 T C 2.152 176.974 174.700 0.203 0.000 1.085 100 T CA 0.634 62.801 62.100 0.112 0.000 1.125 100 T CB -0.370 68.732 68.868 0.390 0.000 0.874 100 T HN 0.162 nan 8.240 nan 0.000 0.494 101 L N -0.787 120.474 121.223 0.063 0.000 2.307 101 L HA 0.338 4.677 4.340 -0.002 0.000 0.211 101 L C 2.481 179.426 176.870 0.126 0.000 1.099 101 L CA 0.512 55.474 54.840 0.203 0.000 0.816 101 L CB -0.265 41.916 42.059 0.203 0.000 0.952 101 L HN 0.240 nan 8.230 nan 0.000 0.455 102 I N -1.214 119.302 120.570 -0.090 0.000 2.494 102 I HA -0.135 4.034 4.170 -0.002 0.000 0.250 102 I C 2.137 178.326 176.117 0.119 0.000 1.112 102 I CA 0.674 61.936 61.300 -0.062 0.000 1.438 102 I CB 0.008 37.891 38.000 -0.195 0.000 1.111 102 I HN 0.039 nan 8.210 nan 0.000 0.431 103 F N 1.102 121.106 119.950 0.090 0.000 2.186 103 F HA -0.030 4.495 4.527 -0.003 0.000 0.299 103 F C -0.377 175.538 175.800 0.192 0.000 1.090 103 F CA 0.520 58.561 58.000 0.068 0.000 1.307 103 F CB -2.639 36.269 39.000 -0.153 0.000 1.019 103 F HN 0.061 nan 8.300 nan 0.000 0.489 104 P HA -0.189 nan 4.420 nan 0.000 0.216 104 P C 1.682 179.120 177.300 0.230 0.000 1.153 104 P CA 2.420 65.728 63.100 0.347 0.000 0.858 104 P CB -0.150 31.723 31.700 0.288 0.000 0.789 105 A N -0.771 122.176 122.820 0.212 0.000 1.933 105 A HA -0.156 4.163 4.320 -0.002 0.000 0.218 105 A C 2.195 179.851 177.584 0.121 0.000 1.175 105 A CA 1.410 53.536 52.037 0.147 0.000 0.628 105 A CB -1.607 17.462 19.000 0.116 0.000 0.814 105 A HN 0.118 nan 8.150 nan 0.000 0.444 106 L N -1.042 120.271 121.223 0.149 0.000 2.141 106 L HA -0.075 4.264 4.340 -0.002 0.000 0.209 106 L C 2.230 179.140 176.870 0.066 0.000 1.094 106 L CA 1.027 55.931 54.840 0.106 0.000 0.763 106 L CB -0.383 41.762 42.059 0.142 0.000 0.908 106 L HN 0.343 nan 8.230 nan 0.000 0.437 107 I N -0.653 119.974 120.570 0.096 0.000 3.030 107 I HA 0.020 4.188 4.170 -0.002 0.000 0.270 107 I C 1.518 177.668 176.117 0.056 0.000 1.211 107 I CA 0.717 62.054 61.300 0.062 0.000 1.479 107 I CB -0.086 37.975 38.000 0.101 0.000 1.105 107 I HN 0.411 nan 8.210 nan 0.000 0.447 108 G N 1.665 110.509 108.800 0.074 0.000 2.147 108 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.244 108 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.244 108 G C 0.064 174.995 174.900 0.052 0.000 1.005 108 G CA -0.234 44.900 45.100 0.055 0.000 0.713 108 G HN 0.195 nan 8.290 nan 0.000 0.515 109 R N -0.530 120.012 120.500 0.069 0.000 2.771 109 R HA 0.640 4.978 4.340 -0.002 0.000 0.274 109 R C -0.364 175.958 176.300 0.037 0.000 0.987 109 R CA -0.592 55.534 56.100 0.043 0.000 0.908 109 R CB 0.757 31.079 30.300 0.035 0.000 1.213 109 R HN 0.112 nan 8.270 nan 0.000 0.468 110 T N 1.173 115.723 114.554 -0.007 0.000 2.856 110 T HA 0.546 4.895 4.350 -0.002 0.000 0.292 110 T C -0.159 174.465 174.700 -0.127 0.000 0.980 110 T CA -0.234 61.840 62.100 -0.042 0.000 1.091 110 T CB 1.144 69.985 68.868 -0.046 0.000 0.936 110 T HN 0.593 nan 8.240 nan 0.000 0.503 111 A N 3.657 126.348 122.820 -0.214 0.000 2.355 111 A HA 0.686 5.005 4.320 -0.002 0.000 0.324 111 A C -0.146 177.234 177.584 -0.341 0.000 1.117 111 A CA -0.954 50.812 52.037 -0.453 0.000 0.785 111 A CB 1.008 19.360 19.000 -1.079 0.000 1.254 111 A HN 0.799 nan 8.150 nan 0.000 0.453 112 R N 1.265 121.573 120.500 -0.321 0.000 2.207 112 R HA 0.484 4.822 4.340 -0.002 0.000 0.334 112 R C -1.180 174.988 176.300 -0.221 0.000 1.013 112 R CA -0.361 55.605 56.100 -0.223 0.000 0.858 112 R CB 1.294 31.496 30.300 -0.164 0.000 1.094 112 R HN 0.432 nan 8.270 nan 0.000 0.457 113 V N 2.538 122.355 119.914 -0.163 0.000 2.483 113 V HA 0.417 4.535 4.120 -0.002 0.000 0.295 113 V C -0.021 176.011 176.094 -0.104 0.000 1.035 113 V CA -0.505 61.751 62.300 -0.072 0.000 0.896 113 V CB 1.689 33.519 31.823 0.011 0.000 0.986 113 V HN 0.956 nan 8.190 nan 0.000 0.447 114 S N 2.907 118.578 115.700 -0.048 0.000 2.546 114 S HA 0.904 5.373 4.470 -0.002 0.000 0.274 114 S C -0.708 173.851 174.600 -0.069 0.000 1.121 114 S CA -0.480 57.648 58.200 -0.119 0.000 0.887 114 S CB 2.274 65.395 63.200 -0.131 0.000 1.094 114 S HN 0.819 nan 8.310 nan 0.000 0.474 115 S N 0.216 115.801 115.700 -0.193 0.000 2.873 115 S HA 0.679 5.148 4.470 -0.002 0.000 0.303 115 S C -2.121 172.233 174.600 -0.410 0.000 1.222 115 S CA -0.658 57.452 58.200 -0.151 0.000 0.923 115 S CB 0.677 63.938 63.200 0.103 0.000 1.286 115 S HN 0.934 nan 8.310 nan 0.000 0.571 116 H N -0.261 118.754 119.070 -0.091 0.000 2.806 116 H HA 0.449 5.005 4.556 -0.001 0.000 0.367 116 H C -0.488 174.760 175.328 -0.133 0.000 1.136 116 H CA -0.386 55.602 56.048 -0.100 0.000 1.178 116 H CB 1.421 31.123 29.762 -0.100 0.000 1.718 116 H HN 0.717 nan 8.280 nan 0.000 0.540 117 C N 2.544 121.833 119.300 -0.019 0.000 2.523 117 C HA 0.235 4.694 4.460 -0.002 0.000 0.406 117 C C 1.878 176.718 174.990 -0.249 0.000 1.449 117 C CA 0.435 59.371 59.018 -0.136 0.000 1.588 117 C CB -1.577 26.145 27.740 -0.030 0.000 2.514 117 C HN 0.946 nan 8.230 nan 0.000 0.606 118 A N 4.441 126.889 122.820 -0.619 0.000 2.121 118 A HA 0.196 4.515 4.320 -0.002 0.000 0.218 118 A C 2.148 179.554 177.584 -0.297 0.000 1.154 118 A CA 1.772 53.425 52.037 -0.640 0.000 0.679 118 A CB -0.374 17.863 19.000 -1.272 0.000 0.795 118 A HN 1.397 nan 8.150 nan 0.000 0.458 119 A N -1.073 121.676 122.820 -0.117 0.000 1.997 119 A HA 0.179 4.498 4.320 -0.002 0.000 0.212 119 A C 2.066 179.721 177.584 0.119 0.000 1.178 119 A CA 1.864 53.998 52.037 0.161 0.000 0.698 119 A CB -0.243 18.952 19.000 0.324 0.000 0.842 119 A HN 0.726 nan 8.150 nan 0.000 0.458 120 T N -6.706 107.884 114.554 0.061 0.000 2.969 120 T HA 0.428 4.777 4.350 -0.002 0.000 0.258 120 T C 1.401 176.118 174.700 0.029 0.000 0.962 120 T CA 1.111 63.245 62.100 0.056 0.000 0.903 120 T CB 0.434 69.342 68.868 0.067 0.000 1.177 120 T HN 1.668 nan 8.240 nan 0.000 0.511 121 G N 1.839 110.645 108.800 0.011 0.000 2.179 121 G HA2 -0.063 3.895 3.960 -0.002 0.000 0.260 121 G HA3 -0.063 3.895 3.960 -0.002 0.000 0.260 121 G C 0.416 175.372 174.900 0.093 0.000 0.977 121 G CA -0.025 45.082 45.100 0.011 0.000 0.641 121 G HN 1.344 nan 8.290 nan 0.000 0.533 122 A N 1.079 123.943 122.820 0.072 0.000 2.511 122 A HA 0.595 4.914 4.320 -0.002 0.000 0.242 122 A C -1.388 176.237 177.584 0.069 0.000 1.069 122 A CA -0.320 51.760 52.037 0.072 0.000 0.763 122 A CB 0.154 19.174 19.000 0.033 0.000 1.001 122 A HN 0.218 nan 8.150 nan 0.000 0.498 123 P HA 0.297 nan 4.420 nan 0.000 0.268 123 P C -0.519 176.669 177.300 -0.186 0.000 1.205 123 P CA 0.045 63.030 63.100 -0.192 0.000 0.771 123 P CB 0.794 32.400 31.700 -0.155 0.000 0.858 124 V N -0.249 119.501 119.914 -0.274 0.000 2.876 124 V HA 0.941 5.059 4.120 -0.002 0.000 0.312 124 V C -0.609 175.305 176.094 -0.300 0.000 1.085 124 V CA -0.884 61.266 62.300 -0.249 0.000 0.945 124 V CB 2.000 33.670 31.823 -0.256 0.000 1.017 124 V HN 0.685 nan 8.190 nan 0.000 0.428 125 S N 3.864 119.398 115.700 -0.277 0.000 2.565 125 S HA 0.932 5.401 4.470 -0.002 0.000 0.269 125 S C -1.035 173.414 174.600 -0.253 0.000 1.153 125 S CA -0.462 57.580 58.200 -0.264 0.000 0.835 125 S CB 1.756 64.842 63.200 -0.190 0.000 1.122 125 S HN 2.334 nan 8.310 nan 0.000 0.462 126 L N -1.770 119.312 121.223 -0.236 0.000 2.775 126 L HA 0.852 5.191 4.340 -0.002 0.000 0.263 126 L C -1.456 175.315 176.870 -0.165 0.000 1.017 126 L CA -0.953 53.769 54.840 -0.197 0.000 0.891 126 L CB 1.532 43.456 42.059 -0.225 0.000 1.482 126 L HN 0.610 nan 8.230 nan 0.000 0.410 127 T N 1.280 115.745 114.554 -0.148 0.000 2.771 127 T HA 0.644 4.993 4.350 -0.002 0.000 0.281 127 T C -0.477 174.142 174.700 -0.135 0.000 0.982 127 T CA -0.422 61.597 62.100 -0.136 0.000 0.978 127 T CB 1.623 70.422 68.868 -0.115 0.000 0.930 127 T HN 0.444 nan 8.240 nan 0.000 0.447 128 V N 3.763 123.611 119.914 -0.109 0.000 2.378 128 V HA 0.575 4.694 4.120 -0.002 0.000 0.288 128 V C 0.413 176.502 176.094 -0.008 0.000 1.016 128 V CA -0.824 61.439 62.300 -0.061 0.000 0.840 128 V CB 1.245 33.100 31.823 0.054 0.000 0.994 128 V HN 1.031 nan 8.190 nan 0.000 0.431 129 S N 5.288 120.987 115.700 -0.002 0.000 2.758 129 S HA 0.605 5.073 4.470 -0.002 0.000 0.292 129 S C -1.963 172.735 174.600 0.164 0.000 1.131 129 S CA -1.585 56.647 58.200 0.053 0.000 0.997 129 S CB 1.966 65.176 63.200 0.017 0.000 1.111 129 S HN 0.409 nan 8.310 nan 0.000 0.552 130 P HA -0.003 nan 4.420 nan 0.000 0.222 130 P C 1.103 178.551 177.300 0.247 0.000 1.147 130 P CA 1.293 64.503 63.100 0.184 0.000 0.790 130 P CB -0.025 31.745 31.700 0.116 0.000 0.780 131 S N -2.690 113.147 115.700 0.228 0.000 2.549 131 S HA 0.147 4.616 4.470 -0.002 0.000 0.225 131 S C 0.470 175.251 174.600 0.302 0.000 1.039 131 S CA -0.393 57.958 58.200 0.253 0.000 0.942 131 S CB -0.167 63.114 63.200 0.134 0.000 0.881 131 S HN 0.266 nan 8.310 nan 0.000 0.503 132 E N 0.806 121.070 120.200 0.106 0.000 2.416 132 E HA 0.550 4.899 4.350 -0.002 0.000 0.280 132 E C -1.144 175.159 176.600 -0.495 0.000 1.055 132 E CA -1.344 54.924 56.400 -0.220 0.000 0.825 132 E CB 1.062 30.719 29.700 -0.071 0.000 1.312 132 E HN 0.353 nan 8.360 nan 0.000 0.452 133 I N -1.261 118.944 120.570 -0.608 0.000 2.607 133 I HA 0.602 4.771 4.170 -0.002 0.000 0.305 133 I C -0.652 175.335 176.117 -0.216 0.000 0.995 133 I CA -0.811 60.228 61.300 -0.436 0.000 1.148 133 I CB 1.815 39.502 38.000 -0.523 0.000 1.323 133 I HN 0.406 nan 8.210 nan 0.000 0.461 134 Q N 3.155 122.856 119.800 -0.165 0.000 2.553 134 Q HA 0.494 4.833 4.340 -0.002 0.000 0.293 134 Q C -0.233 175.705 176.000 -0.102 0.000 1.038 134 Q CA -0.269 55.472 55.803 -0.102 0.000 0.777 134 Q CB 2.068 30.756 28.738 -0.082 0.000 1.487 134 Q HN 1.169 nan 8.270 nan 0.000 0.426 135 A N 0.018 122.793 122.820 -0.075 0.000 2.745 135 A HA -0.152 4.167 4.320 -0.002 0.000 0.296 135 A C -0.077 177.449 177.584 -0.097 0.000 1.500 135 A CA 0.669 52.660 52.037 -0.077 0.000 0.766 135 A CB -2.156 16.795 19.000 -0.082 0.000 1.030 135 A HN 0.283 nan 8.150 nan 0.000 0.489 136 V N 0.634 120.493 119.914 -0.092 0.000 2.446 136 V HA 0.322 4.441 4.120 -0.002 0.000 0.276 136 V C 0.611 176.652 176.094 -0.088 0.000 1.030 136 V CA 0.614 62.845 62.300 -0.114 0.000 1.033 136 V CB 0.629 32.387 31.823 -0.109 0.000 0.993 136 V HN 0.565 nan 8.190 nan 0.000 0.477 137 E N 7.250 127.382 120.200 -0.114 0.000 2.265 137 E HA 0.377 4.726 4.350 -0.002 0.000 0.262 137 E C -2.676 173.862 176.600 -0.103 0.000 0.889 137 E CA -1.762 54.584 56.400 -0.091 0.000 0.789 137 E CB 2.807 32.455 29.700 -0.088 0.000 1.221 137 E HN 0.454 nan 8.360 nan 0.000 0.414 138 P HA 0.082 nan 4.420 nan 0.000 0.276 138 P C 0.219 177.505 177.300 -0.024 0.000 1.252 138 P CA -0.169 62.909 63.100 -0.036 0.000 0.802 138 P CB 1.112 32.803 31.700 -0.015 0.000 1.035 139 A N 1.771 124.588 122.820 -0.005 0.000 2.019 139 A HA -0.030 4.289 4.320 -0.002 0.000 0.219 139 A C 1.994 179.606 177.584 0.048 0.000 1.164 139 A CA 1.859 53.908 52.037 0.019 0.000 0.644 139 A CB -1.616 17.400 19.000 0.027 0.000 0.805 139 A HN 0.669 nan 8.150 nan 0.000 0.449 140 G N -1.339 107.486 108.800 0.042 0.000 3.314 140 G HA2 0.332 4.291 3.960 -0.002 0.000 0.238 140 G HA3 0.332 4.291 3.960 -0.002 0.000 0.238 140 G C 0.504 175.444 174.900 0.067 0.000 1.184 140 G CA -0.186 44.950 45.100 0.061 0.000 0.806 140 G HN 0.471 nan 8.290 nan 0.000 0.536 141 M N 1.455 121.083 119.600 0.046 0.000 2.235 141 M HA 0.314 4.793 4.480 -0.002 0.000 0.336 141 M C 0.199 176.571 176.300 0.119 0.000 1.146 141 M CA 0.405 55.743 55.300 0.064 0.000 1.018 141 M CB 0.527 33.121 32.600 -0.010 0.000 1.694 141 M HN 0.187 nan 8.290 nan 0.000 0.451 142 A N 4.574 127.511 122.820 0.196 0.000 2.435 142 A HA 0.891 5.210 4.320 -0.002 0.000 0.296 142 A C -1.447 176.319 177.584 0.304 0.000 1.147 142 A CA -0.726 51.431 52.037 0.200 0.000 0.775 142 A CB 1.813 20.890 19.000 0.128 0.000 1.340 142 A HN 0.656 nan 8.150 nan 0.000 0.427 143 V N 0.740 120.769 119.914 0.191 0.000 2.841 143 V HA 0.581 4.699 4.120 -0.002 0.000 0.310 143 V C 0.005 176.142 176.094 0.071 0.000 1.090 143 V CA -0.392 61.976 62.300 0.113 0.000 0.930 143 V CB 2.169 33.967 31.823 -0.041 0.000 1.014 143 V HN 1.179 nan 8.190 nan 0.000 0.425 144 S N 4.777 120.541 115.700 0.107 0.000 2.541 144 S HA 0.865 5.334 4.470 -0.002 0.000 0.283 144 S C -0.816 173.752 174.600 -0.054 0.000 1.196 144 S CA -0.655 57.582 58.200 0.061 0.000 1.062 144 S CB 1.197 64.517 63.200 0.201 0.000 1.009 144 S HN 0.536 nan 8.310 nan 0.000 0.502 145 L N 2.373 123.576 121.223 -0.033 0.000 2.354 145 L HA 0.822 5.161 4.340 -0.002 0.000 0.269 145 L C -0.358 176.577 176.870 0.107 0.000 1.005 145 L CA -1.156 53.661 54.840 -0.039 0.000 0.819 145 L CB 2.093 44.060 42.059 -0.154 0.000 1.311 145 L HN 0.763 nan 8.230 nan 0.000 0.423 146 V N -0.111 119.921 119.914 0.197 0.000 3.141 146 V HA 0.569 4.688 4.120 -0.002 0.000 0.312 146 V C -0.842 175.537 176.094 0.475 0.000 1.157 146 V CA -1.091 61.381 62.300 0.286 0.000 1.041 146 V CB 2.185 34.076 31.823 0.113 0.000 1.071 146 V HN 0.560 nan 8.190 nan 0.000 0.441 147 L N 3.566 124.929 121.223 0.233 0.000 2.313 147 L HA 0.594 4.932 4.340 -0.002 0.000 0.282 147 L C -2.277 174.672 176.870 0.133 0.000 1.092 147 L CA -1.212 53.657 54.840 0.048 0.000 0.831 147 L CB 0.382 42.355 42.059 -0.144 0.000 1.159 147 L HN 0.612 nan 8.230 nan 0.000 0.442 148 P HA 0.113 nan 4.420 nan 0.000 0.269 148 P C -1.323 175.982 177.300 0.009 0.000 1.209 148 P CA -0.156 62.967 63.100 0.037 0.000 0.776 148 P CB 0.428 31.984 31.700 -0.240 0.000 0.876 149 Q N 0.826 120.647 119.800 0.035 0.000 2.222 149 Q HA 0.181 4.520 4.340 -0.002 0.000 0.252 149 Q C 0.944 176.945 176.000 0.002 0.000 0.926 149 Q CA -0.425 55.388 55.803 0.016 0.000 0.899 149 Q CB 1.343 30.101 28.738 0.034 0.000 1.250 149 Q HN 0.436 nan 8.270 nan 0.000 0.441 150 E N 0.896 121.094 120.200 -0.004 0.000 2.076 150 E HA -0.070 4.279 4.350 -0.002 0.000 0.190 150 E C 0.522 177.126 176.600 0.007 0.000 0.979 150 E CA 0.933 57.331 56.400 -0.003 0.000 0.807 150 E CB 0.191 29.888 29.700 -0.006 0.000 0.761 150 E HN 0.626 nan 8.360 nan 0.000 0.454 151 A N 0.596 123.421 122.820 0.009 0.000 2.708 151 A HA 0.565 4.884 4.320 -0.002 0.000 0.293 151 A C 0.113 177.705 177.584 0.015 0.000 1.303 151 A CA -0.087 51.957 52.037 0.012 0.000 0.949 151 A CB 0.175 19.181 19.000 0.010 0.000 1.121 151 A HN 0.160 nan 8.150 nan 0.000 0.542 152 A N -0.378 122.453 122.820 0.018 0.000 2.384 152 A HA 0.575 4.893 4.320 -0.002 0.000 0.312 152 A C -0.440 177.155 177.584 0.017 0.000 1.113 152 A CA -0.576 51.473 52.037 0.020 0.000 0.779 152 A CB 0.588 19.607 19.000 0.031 0.000 1.307 152 A HN 0.297 nan 8.150 nan 0.000 0.436 153 D N 1.314 121.718 120.400 0.007 0.000 2.487 153 D HA -0.045 4.594 4.640 -0.002 0.000 0.243 153 D C 1.129 177.429 176.300 -0.001 0.000 1.154 153 D CA 0.287 54.280 54.000 -0.011 0.000 0.876 153 D CB 1.288 42.065 40.800 -0.038 0.000 1.161 153 D HN 0.223 nan 8.370 nan 0.000 0.478 154 V N 5.737 125.657 119.914 0.010 0.000 2.594 154 V HA -0.198 3.921 4.120 -0.002 0.000 0.253 154 V C 2.428 178.562 176.094 0.067 0.000 1.069 154 V CA 1.591 63.928 62.300 0.063 0.000 1.082 154 V CB -0.285 31.590 31.823 0.088 0.000 0.680 154 V HN 0.552 nan 8.190 nan 0.000 0.469 155 R N -0.884 119.568 120.500 -0.080 0.000 2.073 155 R HA -0.092 4.247 4.340 -0.002 0.000 0.229 155 R C 2.321 178.544 176.300 -0.129 0.000 1.120 155 R CA 1.398 57.386 56.100 -0.185 0.000 0.967 155 R CB -0.231 29.784 30.300 -0.474 0.000 0.862 155 R HN 0.509 nan 8.270 nan 0.000 0.436 156 Q N -0.159 119.586 119.800 -0.092 0.000 2.172 156 Q HA -0.051 4.288 4.340 -0.002 0.000 0.200 156 Q C 1.997 178.005 176.000 0.013 0.000 0.964 156 Q CA 1.776 57.542 55.803 -0.062 0.000 0.855 156 Q CB -0.015 28.699 28.738 -0.039 0.000 0.918 156 Q HN 0.330 nan 8.270 nan 0.000 0.444 157 S N -1.623 114.127 115.700 0.082 0.000 2.492 157 S HA 0.112 4.581 4.470 -0.002 0.000 0.218 157 S C 1.392 176.181 174.600 0.315 0.000 1.016 157 S CA -0.130 58.181 58.200 0.184 0.000 0.916 157 S CB 0.032 63.313 63.200 0.135 0.000 0.791 157 S HN 0.268 nan 8.310 nan 0.000 0.513 158 F N 0.821 120.814 119.950 0.071 0.000 2.423 158 F HA 0.311 4.837 4.527 -0.002 0.000 0.269 158 F C 2.060 177.853 175.800 -0.012 0.000 0.880 158 F CA 0.003 58.043 58.000 0.068 0.000 1.134 158 F CB -0.383 38.629 39.000 0.020 0.000 1.143 158 F HN 0.199 nan 8.300 nan 0.000 0.802 159 C N 1.479 120.766 119.300 -0.022 0.000 2.403 159 C HA -0.233 4.226 4.460 -0.002 0.000 0.277 159 C C 3.081 177.873 174.990 -0.331 0.000 1.248 159 C CA 1.223 60.124 59.018 -0.195 0.000 1.762 159 C CB -2.074 25.662 27.740 -0.008 0.000 2.014 159 C HN 0.797 nan 8.230 nan 0.000 0.486 160 C N -0.575 118.526 119.300 -0.332 0.000 2.511 160 C HA 0.039 4.498 4.460 -0.002 0.000 0.277 160 C C 1.910 176.578 174.990 -0.537 0.000 1.451 160 C CA 0.557 59.340 59.018 -0.392 0.000 1.735 160 C CB -1.892 25.615 27.740 -0.388 0.000 1.704 160 C HN 0.691 nan 8.230 nan 0.000 0.571 161 H N -0.542 118.349 119.070 -0.298 0.000 2.893 161 H HA 0.333 4.888 4.556 -0.002 0.000 0.270 161 H C 0.017 175.061 175.328 -0.473 0.000 1.095 161 H CA 0.189 56.105 56.048 -0.220 0.000 1.186 161 H CB 0.552 30.277 29.762 -0.061 0.000 1.562 161 H HN 0.368 nan 8.280 nan 0.000 0.536 162 V N 4.247 123.754 119.914 -0.679 0.000 2.277 162 V HA 0.179 4.297 4.120 -0.002 0.000 0.269 162 V C -0.018 175.655 176.094 -0.702 0.000 1.036 162 V CA -0.479 61.431 62.300 -0.650 0.000 0.821 162 V CB 0.492 31.815 31.823 -0.834 0.000 1.052 162 V HN 0.322 nan 8.190 nan 0.000 0.462 163 H N 3.010 121.912 119.070 -0.281 0.000 2.737 163 H HA 0.560 5.114 4.556 -0.003 0.000 0.358 163 H C -0.911 174.139 175.328 -0.464 0.000 1.187 163 H CA -0.713 55.127 56.048 -0.348 0.000 1.221 163 H CB 1.897 31.285 29.762 -0.623 0.000 1.799 163 H HN 0.348 nan 8.280 nan 0.000 0.568 164 F N 0.412 120.296 119.950 -0.111 0.000 2.379 164 F HA 0.341 4.866 4.527 -0.003 0.000 0.332 164 F C -0.121 175.340 175.800 -0.566 0.000 1.096 164 F CA -0.214 57.688 58.000 -0.162 0.000 1.105 164 F CB 0.650 39.628 39.000 -0.037 0.000 1.189 164 F HN 0.255 nan 8.300 nan 0.000 0.515 165 F N -0.284 119.742 119.950 0.127 0.000 2.603 165 F HA 0.523 5.048 4.527 -0.002 0.000 0.317 165 F C 0.887 176.700 175.800 0.021 0.000 1.066 165 F CA -0.957 57.039 58.000 -0.006 0.000 0.941 165 F CB 1.570 40.514 39.000 -0.094 0.000 1.291 165 F HN 0.490 nan 8.300 nan 0.000 0.472 166 A N 0.837 123.761 122.820 0.174 0.000 1.940 166 A HA 0.108 4.426 4.320 -0.002 0.000 0.219 166 A C 0.740 178.382 177.584 0.098 0.000 1.176 166 A CA 1.835 53.929 52.037 0.095 0.000 0.631 166 A CB -0.531 18.512 19.000 0.072 0.000 0.814 166 A HN 0.794 nan 8.150 nan 0.000 0.446 167 S N -4.214 111.561 115.700 0.125 0.000 2.615 167 S HA 0.428 4.896 4.470 -0.002 0.000 0.269 167 S C 0.470 175.111 174.600 0.067 0.000 1.161 167 S CA -0.070 58.182 58.200 0.087 0.000 0.817 167 S CB 0.979 64.216 63.200 0.061 0.000 1.131 167 S HN 0.239 nan 8.310 nan 0.000 0.467 168 V N 1.467 121.409 119.914 0.046 0.000 2.295 168 V HA -0.007 4.112 4.120 -0.002 0.000 0.246 168 V C -0.946 175.147 176.094 -0.002 0.000 1.049 168 V CA 1.982 64.291 62.300 0.015 0.000 1.024 168 V CB -1.781 30.057 31.823 0.025 0.000 0.648 168 V HN 0.742 nan 8.190 nan 0.000 0.447 169 P HA -0.102 nan 4.420 nan 0.000 0.217 169 P C 1.814 179.129 177.300 0.025 0.000 1.150 169 P CA 1.576 64.688 63.100 0.020 0.000 0.832 169 P CB -0.199 31.518 31.700 0.028 0.000 0.787 170 T N -0.535 114.042 114.554 0.037 0.000 2.746 170 T HA -0.134 4.214 4.350 -0.002 0.000 0.267 170 T C 1.894 176.603 174.700 0.015 0.000 1.039 170 T CA 1.693 63.832 62.100 0.065 0.000 1.142 170 T CB -0.905 68.026 68.868 0.105 0.000 0.866 170 T HN 0.048 nan 8.240 nan 0.000 0.444 171 A N 1.538 124.271 122.820 -0.145 0.000 1.902 171 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 171 A C 2.193 179.666 177.584 -0.185 0.000 1.181 171 A CA 1.516 53.218 52.037 -0.559 0.000 0.623 171 A CB -0.487 18.063 19.000 -0.749 0.000 0.818 171 A HN 0.561 nan 8.150 nan 0.000 0.443 172 E N -0.642 119.518 120.200 -0.067 0.000 2.106 172 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 172 E C 1.653 178.285 176.600 0.054 0.000 0.984 172 E CA 1.087 57.490 56.400 0.006 0.000 0.806 172 E CB -0.171 29.531 29.700 0.003 0.000 0.750 172 E HN 0.650 nan 8.360 nan 0.000 0.458 173 D N 0.114 120.556 120.400 0.070 0.000 2.117 173 D HA -0.185 4.454 4.640 -0.002 0.000 0.197 173 D C 1.579 177.968 176.300 0.149 0.000 0.987 173 D CA 0.993 55.048 54.000 0.091 0.000 0.829 173 D CB -0.194 40.661 40.800 0.093 0.000 0.961 173 D HN 0.248 nan 8.370 nan 0.000 0.460 174 W N 1.222 122.516 121.300 -0.010 0.000 2.358 174 W HA -0.142 4.515 4.660 -0.004 0.000 0.303 174 W C 2.169 178.779 176.519 0.151 0.000 1.208 174 W CA 2.405 59.793 57.345 0.071 0.000 1.274 174 W CB -0.438 29.040 29.460 0.030 0.000 1.138 174 W HN 0.014 nan 8.180 nan 0.000 0.515 175 A N 0.208 123.138 122.820 0.183 0.000 2.015 175 A HA -0.188 4.130 4.320 -0.002 0.000 0.219 175 A C 2.054 179.602 177.584 -0.060 0.000 1.163 175 A CA 2.113 54.125 52.037 -0.042 0.000 0.646 175 A CB -1.493 17.574 19.000 0.111 0.000 0.806 175 A HN 0.433 nan 8.150 nan 0.000 0.448 176 S N -0.735 114.953 115.700 -0.021 0.000 2.469 176 S HA -0.068 4.400 4.470 -0.002 0.000 0.238 176 S C 1.113 175.659 174.600 -0.090 0.000 0.998 176 S CA 1.173 59.351 58.200 -0.038 0.000 0.957 176 S CB -0.106 63.085 63.200 -0.014 0.000 0.764 176 S HN 0.338 nan 8.310 nan 0.000 0.514 177 K N 1.038 121.346 120.400 -0.153 0.000 2.576 177 K HA 0.263 4.582 4.320 -0.002 0.000 0.209 177 K C -0.894 175.385 176.600 -0.536 0.000 1.049 177 K CA 0.007 56.123 56.287 -0.286 0.000 1.140 177 K CB -0.031 32.288 32.500 -0.301 0.000 0.871 177 K HN 0.568 nan 8.250 nan 0.000 0.479 178 H N 0.317 119.192 119.070 -0.325 0.000 2.439 178 H HA 0.193 4.748 4.556 -0.003 0.000 0.228 178 H C -0.464 174.745 175.328 -0.199 0.000 1.423 178 H CA -0.343 55.509 56.048 -0.327 0.000 1.386 178 H CB 0.568 29.992 29.762 -0.563 0.000 1.641 178 H HN 0.036 nan 8.280 nan 0.000 0.508 179 Q N -0.262 119.488 119.800 -0.084 0.000 2.317 179 Q HA 0.415 4.754 4.340 -0.002 0.000 0.229 179 Q C 0.896 176.868 176.000 -0.047 0.000 0.984 179 Q CA -0.020 55.750 55.803 -0.055 0.000 0.911 179 Q CB 1.286 29.989 28.738 -0.057 0.000 1.217 179 Q HN 0.686 nan 8.270 nan 0.000 0.501 180 G N 0.004 108.782 108.800 -0.037 0.000 2.162 180 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.260 180 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.260 180 G C -0.447 174.427 174.900 -0.044 0.000 0.976 180 G CA -0.202 44.878 45.100 -0.034 0.000 0.655 180 G HN 0.293 nan 8.290 nan 0.000 0.533 181 L N 1.100 122.289 121.223 -0.057 0.000 2.255 181 L HA 0.554 4.893 4.340 -0.002 0.000 0.289 181 L C 0.550 177.393 176.870 -0.045 0.000 1.046 181 L CA -1.273 53.511 54.840 -0.093 0.000 0.816 181 L CB 1.274 43.238 42.059 -0.160 0.000 1.197 181 L HN 0.327 nan 8.230 nan 0.000 0.427 182 E N 3.017 123.197 120.200 -0.033 0.000 2.606 182 E HA 0.297 4.646 4.350 -0.002 0.000 0.248 182 E C 1.230 177.839 176.600 0.015 0.000 1.005 182 E CA 1.096 57.489 56.400 -0.012 0.000 0.946 182 E CB 0.041 29.730 29.700 -0.017 0.000 0.928 182 E HN 0.747 nan 8.360 nan 0.000 0.494 183 G N 3.725 112.544 108.800 0.032 0.000 2.143 183 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.248 183 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.248 183 G C 0.046 175.068 174.900 0.203 0.000 0.991 183 G CA 0.106 45.266 45.100 0.099 0.000 0.689 183 G HN 0.635 nan 8.290 nan 0.000 0.522 184 L N 0.698 121.990 121.223 0.114 0.000 2.540 184 L HA 0.539 4.877 4.340 -0.002 0.000 0.276 184 L C 0.442 177.380 176.870 0.114 0.000 1.212 184 L CA 1.121 56.026 54.840 0.109 0.000 0.893 184 L CB 0.441 42.533 42.059 0.054 0.000 1.138 184 L HN 1.301 nan 8.230 nan 0.000 0.491 185 A N 5.805 128.685 122.820 0.101 0.000 2.589 185 A HA 0.718 5.037 4.320 -0.002 0.000 0.296 185 A C -1.451 176.141 177.584 0.013 0.000 1.062 185 A CA -0.674 51.394 52.037 0.052 0.000 0.686 185 A CB 1.067 20.087 19.000 0.034 0.000 1.282 185 A HN 0.466 nan 8.150 nan 0.000 0.404 186 I N 2.267 122.835 120.570 -0.003 0.000 2.377 186 I HA 0.592 4.761 4.170 -0.002 0.000 0.293 186 I C 0.092 176.195 176.117 -0.024 0.000 0.987 186 I CA -0.565 60.717 61.300 -0.031 0.000 1.185 186 I CB 1.026 38.992 38.000 -0.056 0.000 1.341 186 I HN 0.692 nan 8.210 nan 0.000 0.455 187 V N 2.781 122.684 119.914 -0.018 0.000 3.040 187 V HA 0.760 4.878 4.120 -0.002 0.000 0.312 187 V C 0.168 176.287 176.094 0.041 0.000 1.115 187 V CA -0.869 61.432 62.300 0.002 0.000 0.998 187 V CB 1.587 33.396 31.823 -0.022 0.000 1.042 187 V HN 0.819 nan 8.190 nan 0.000 0.433 188 S N 1.132 116.874 115.700 0.069 0.000 2.584 188 S HA 0.228 4.696 4.470 -0.002 0.000 0.270 188 S C 1.054 175.717 174.600 0.106 0.000 1.346 188 S CA 0.389 58.653 58.200 0.107 0.000 1.018 188 S CB 1.378 64.672 63.200 0.157 0.000 0.899 188 S HN 1.619 nan 8.310 nan 0.000 0.542 189 V N 1.986 121.948 119.914 0.081 0.000 2.490 189 V HA -0.174 3.945 4.120 -0.002 0.000 0.250 189 V C 2.319 178.417 176.094 0.007 0.000 1.061 189 V CA 1.964 64.293 62.300 0.048 0.000 1.064 189 V CB -1.234 30.588 31.823 -0.002 0.000 0.670 189 V HN 0.955 nan 8.190 nan 0.000 0.461 190 H N -0.242 118.892 119.070 0.107 0.000 2.353 190 H HA -0.182 4.372 4.556 -0.002 0.000 0.300 190 H C 2.291 177.711 175.328 0.153 0.000 1.090 190 H CA 2.066 58.188 56.048 0.123 0.000 1.327 190 H CB -0.084 29.721 29.762 0.073 0.000 1.383 190 H HN 0.615 nan 8.280 nan 0.000 0.508 191 E N 0.862 121.190 120.200 0.214 0.000 2.072 191 E HA -0.104 4.244 4.350 -0.002 0.000 0.191 191 E C 2.421 179.077 176.600 0.093 0.000 0.985 191 E CA 0.865 57.343 56.400 0.130 0.000 0.801 191 E CB 0.036 29.782 29.700 0.077 0.000 0.750 191 E HN 0.374 nan 8.360 nan 0.000 0.452 192 A N 0.497 123.368 122.820 0.086 0.000 1.902 192 A HA -0.182 4.137 4.320 -0.002 0.000 0.217 192 A C 2.001 179.640 177.584 0.092 0.000 1.181 192 A CA 1.301 53.367 52.037 0.049 0.000 0.623 192 A CB -0.879 18.139 19.000 0.031 0.000 0.818 192 A HN 0.522 nan 8.150 nan 0.000 0.443 193 F N 1.168 121.132 119.950 0.023 0.000 2.134 193 F HA -0.016 4.509 4.527 -0.003 0.000 0.299 193 F C 2.284 178.117 175.800 0.055 0.000 1.097 193 F CA 1.449 59.471 58.000 0.036 0.000 1.264 193 F CB -0.652 38.370 39.000 0.037 0.000 1.001 193 F HN 0.199 nan 8.300 nan 0.000 0.479 194 G N 0.486 109.331 108.800 0.075 0.000 2.422 194 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.218 194 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.218 194 G C 1.594 176.470 174.900 -0.040 0.000 1.146 194 G CA 0.931 46.030 45.100 -0.002 0.000 0.769 194 G HN 0.447 nan 8.290 nan 0.000 0.547 195 L N 1.636 122.849 121.223 -0.017 0.000 2.046 195 L HA 0.136 4.474 4.340 -0.002 0.000 0.208 195 L C 2.725 179.592 176.870 -0.005 0.000 1.077 195 L CA 2.480 57.318 54.840 -0.004 0.000 0.747 195 L CB -1.062 40.983 42.059 -0.024 0.000 0.896 195 L HN 0.137 nan 8.230 nan 0.000 0.432 196 G N -1.349 107.399 108.800 -0.086 0.000 2.440 196 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.218 196 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.218 196 G C 1.470 176.332 174.900 -0.063 0.000 1.154 196 G CA 0.827 45.873 45.100 -0.089 0.000 0.767 196 G HN 0.572 nan 8.290 nan 0.000 0.552 197 Q N -0.225 119.437 119.800 -0.230 0.000 2.096 197 Q HA -0.105 4.234 4.340 -0.002 0.000 0.204 197 Q C 2.579 178.571 176.000 -0.013 0.000 0.982 197 Q CA 1.239 56.938 55.803 -0.173 0.000 0.850 197 Q CB -0.073 28.523 28.738 -0.237 0.000 0.901 197 Q HN 0.412 nan 8.270 nan 0.000 0.422 198 E N 0.158 120.385 120.200 0.044 0.000 2.106 198 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 198 E C 1.714 178.462 176.600 0.247 0.000 0.984 198 E CA 0.644 57.129 56.400 0.142 0.000 0.806 198 E CB -0.290 29.497 29.700 0.146 0.000 0.750 198 E HN 0.303 nan 8.360 nan 0.000 0.458 199 F N 2.907 122.889 119.950 0.054 0.000 2.069 199 F HA -0.217 4.309 4.527 -0.002 0.000 0.298 199 F C 1.862 177.704 175.800 0.069 0.000 1.113 199 F CA 1.498 59.526 58.000 0.047 0.000 1.214 199 F CB -0.250 38.743 39.000 -0.012 0.000 0.978 199 F HN -0.056 nan 8.300 nan 0.000 0.474 200 N N 0.653 119.396 118.700 0.073 0.000 2.069 200 N HA -0.218 4.520 4.740 -0.002 0.000 0.191 200 N C 2.093 177.544 175.510 -0.099 0.000 1.031 200 N CA 1.434 54.459 53.050 -0.042 0.000 0.852 200 N CB -0.629 37.890 38.487 0.053 0.000 1.018 200 N HN 0.362 nan 8.380 nan 0.000 0.423 201 R N 0.061 120.528 120.500 -0.056 0.000 2.096 201 R HA -0.155 4.184 4.340 -0.002 0.000 0.240 201 R C 1.836 178.031 176.300 -0.175 0.000 1.139 201 R CA 1.685 57.720 56.100 -0.109 0.000 0.952 201 R CB -0.254 29.972 30.300 -0.124 0.000 0.854 201 R HN 0.406 nan 8.270 nan 0.000 0.436 202 H N -0.195 118.784 119.070 -0.151 0.000 2.353 202 H HA -0.134 4.421 4.556 -0.002 0.000 0.300 202 H C 1.788 176.983 175.328 -0.221 0.000 1.090 202 H CA 1.651 57.601 56.048 -0.164 0.000 1.327 202 H CB -0.131 29.538 29.762 -0.155 0.000 1.383 202 H HN 0.132 nan 8.280 nan 0.000 0.508 203 L N 0.367 121.438 121.223 -0.253 0.000 2.017 203 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 203 L C 1.880 178.666 176.870 -0.140 0.000 1.073 203 L CA 1.519 56.188 54.840 -0.285 0.000 0.745 203 L CB -0.591 41.175 42.059 -0.488 0.000 0.894 203 L HN 0.266 nan 8.230 nan 0.000 0.432 204 L N -1.028 120.123 121.223 -0.120 0.000 2.131 204 L HA -0.225 4.113 4.340 -0.002 0.000 0.210 204 L C 2.463 179.296 176.870 -0.061 0.000 1.092 204 L CA 1.110 55.907 54.840 -0.072 0.000 0.759 204 L CB -0.535 41.489 42.059 -0.059 0.000 0.903 204 L HN 0.412 nan 8.230 nan 0.000 0.435 205 Q N -0.778 118.976 119.800 -0.076 0.000 2.500 205 Q HA -0.126 4.212 4.340 -0.002 0.000 0.213 205 Q C 1.742 177.719 176.000 -0.039 0.000 0.974 205 Q CA 1.509 57.273 55.803 -0.064 0.000 0.918 205 Q CB -0.016 28.666 28.738 -0.094 0.000 0.980 205 Q HN 0.581 nan 8.270 nan 0.000 0.505 206 T N -3.502 111.031 114.554 -0.034 0.000 3.069 206 T HA 0.279 4.627 4.350 -0.002 0.000 0.252 206 T C 0.621 175.322 174.700 0.000 0.000 1.053 206 T CA -0.253 61.838 62.100 -0.014 0.000 0.964 206 T CB 0.185 69.045 68.868 -0.013 0.000 1.005 206 T HN -0.047 nan 8.240 nan 0.000 0.532 207 M N 2.625 122.222 119.600 -0.005 0.000 2.227 207 M HA 0.403 4.882 4.480 -0.002 0.000 0.316 207 M C 1.188 177.500 176.300 0.021 0.000 1.144 207 M CA -0.658 54.649 55.300 0.012 0.000 1.121 207 M CB 1.171 33.770 32.600 -0.002 0.000 1.440 207 M HN 0.402 nan 8.290 nan 0.000 0.473 208 S N 0.000 115.725 115.700 0.041 0.000 2.498 208 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 208 S CA 0.000 58.227 58.200 0.045 0.000 1.107 208 S CB 0.000 63.238 63.200 0.063 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517