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 3f2f_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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.625 32.600 0.042 0.000 1.302 2 K N 2.343 122.800 120.400 0.096 0.000 2.363 2 K HA 0.457 4.776 4.320 -0.003 0.000 0.289 2 K C 0.778 177.488 176.600 0.183 0.000 1.063 2 K CA 0.061 56.414 56.287 0.111 0.000 0.967 2 K CB 1.072 33.628 32.500 0.093 0.000 0.987 2 K HN 0.388 nan 8.250 nan 0.000 0.473 3 L N 2.202 123.524 121.223 0.165 0.000 2.693 3 L HA 0.107 4.445 4.340 -0.003 0.000 0.235 3 L C 1.967 178.978 176.870 0.235 0.000 1.127 3 L CA -0.003 54.986 54.840 0.250 0.000 0.914 3 L CB 0.087 42.220 42.059 0.124 0.000 1.193 3 L HN 0.726 nan 8.230 nan 0.000 0.502 4 A N 1.551 124.447 122.820 0.127 0.000 1.917 4 A HA -0.116 4.202 4.320 -0.003 0.000 0.219 4 A C -0.172 177.426 177.584 0.024 0.000 1.182 4 A CA 1.687 53.758 52.037 0.056 0.000 0.633 4 A CB -1.517 17.497 19.000 0.023 0.000 0.819 4 A HN 0.256 nan 8.150 nan 0.000 0.448 5 P HA -0.137 nan 4.420 nan 0.000 0.217 5 P C 0.861 178.058 177.300 -0.172 0.000 1.150 5 P CA 1.154 64.171 63.100 -0.138 0.000 0.832 5 P CB -0.209 31.333 31.700 -0.263 0.000 0.787 6 Y N -0.853 119.449 120.300 0.002 0.000 2.163 6 Y HA -0.119 4.429 4.550 -0.003 0.000 0.288 6 Y C 2.386 178.266 175.900 -0.032 0.000 1.136 6 Y CA 0.862 58.959 58.100 -0.006 0.000 1.147 6 Y CB -1.289 37.189 38.460 0.030 0.000 0.987 6 Y HN -0.144 nan 8.280 nan 0.000 0.509 7 I N -0.671 119.993 120.570 0.155 0.000 2.127 7 I HA -0.316 3.853 4.170 -0.003 0.000 0.241 7 I C 2.371 178.517 176.117 0.049 0.000 1.075 7 I CA 1.175 62.548 61.300 0.122 0.000 1.334 7 I CB -0.552 37.477 38.000 0.049 0.000 1.040 7 I HN 0.202 nan 8.210 nan 0.000 0.405 8 L N 0.813 122.018 121.223 -0.029 0.000 1.990 8 L HA -0.243 4.095 4.340 -0.003 0.000 0.213 8 L C 2.452 179.303 176.870 -0.032 0.000 1.072 8 L CA 2.017 56.824 54.840 -0.055 0.000 0.755 8 L CB -0.784 41.235 42.059 -0.067 0.000 0.889 8 L HN 0.199 nan 8.230 nan 0.000 0.432 9 E N -0.718 119.453 120.200 -0.048 0.000 2.152 9 E HA -0.159 4.189 4.350 -0.003 0.000 0.192 9 E C 2.188 178.750 176.600 -0.063 0.000 0.983 9 E CA 0.997 57.361 56.400 -0.059 0.000 0.818 9 E CB -0.449 29.198 29.700 -0.089 0.000 0.758 9 E HN 0.420 nan 8.360 nan 0.000 0.467 10 L N 0.617 121.798 121.223 -0.070 0.000 2.072 10 L HA -0.063 4.276 4.340 -0.003 0.000 0.205 10 L C 2.199 179.151 176.870 0.136 0.000 1.079 10 L CA 1.161 55.935 54.840 -0.109 0.000 0.752 10 L CB -0.452 41.434 42.059 -0.288 0.000 0.906 10 L HN 0.047 nan 8.230 nan 0.000 0.436 11 L N -1.279 120.074 121.223 0.217 0.000 2.046 11 L HA -0.229 4.110 4.340 -0.003 0.000 0.208 11 L C 2.303 179.218 176.870 0.074 0.000 1.077 11 L CA 1.815 56.747 54.840 0.153 0.000 0.747 11 L CB -1.058 41.012 42.059 0.017 0.000 0.896 11 L HN 0.252 nan 8.230 nan 0.000 0.432 12 T N -0.874 113.701 114.554 0.036 0.000 2.788 12 T HA -0.152 4.196 4.350 -0.003 0.000 0.268 12 T C 2.085 176.805 174.700 0.033 0.000 1.044 12 T CA 1.607 63.721 62.100 0.022 0.000 1.139 12 T CB -0.206 68.663 68.868 0.001 0.000 0.867 12 T HN 0.538 nan 8.240 nan 0.000 0.454 13 S N 0.896 116.613 115.700 0.027 0.000 2.414 13 S HA 0.006 4.475 4.470 -0.003 0.000 0.227 13 S C 2.129 176.771 174.600 0.071 0.000 1.022 13 S CA 0.414 58.632 58.200 0.031 0.000 0.958 13 S CB -0.603 62.593 63.200 -0.007 0.000 0.797 13 S HN 0.304 nan 8.310 nan 0.000 0.493 14 V N 2.388 122.366 119.914 0.107 0.000 2.407 14 V HA 0.049 4.168 4.120 -0.003 0.000 0.245 14 V C 1.484 177.670 176.094 0.153 0.000 1.041 14 V CA 1.224 63.627 62.300 0.170 0.000 1.040 14 V CB -0.896 31.085 31.823 0.264 0.000 0.671 14 V HN 0.604 nan 8.190 nan 0.000 0.455 15 N N 0.836 119.602 118.700 0.110 0.000 3.245 15 N HA 0.050 4.789 4.740 -0.003 0.000 0.296 15 N C 1.332 176.886 175.510 0.074 0.000 1.254 15 N CA -0.351 52.750 53.050 0.086 0.000 1.190 15 N CB 0.090 38.608 38.487 0.052 0.000 1.460 15 N HN 0.242 nan 8.380 nan 0.000 0.538 16 R N -0.324 120.230 120.500 0.089 0.000 2.090 16 R HA -0.008 4.331 4.340 -0.003 0.000 0.228 16 R C 0.896 177.234 176.300 0.063 0.000 1.110 16 R CA 0.852 56.996 56.100 0.072 0.000 0.973 16 R CB -0.175 30.174 30.300 0.081 0.000 0.869 16 R HN 0.308 nan 8.270 nan 0.000 0.440 17 T N -0.229 114.370 114.554 0.075 0.000 2.816 17 T HA 0.253 4.601 4.350 -0.003 0.000 0.299 17 T C -1.107 173.632 174.700 0.066 0.000 1.230 17 T CA -0.779 61.358 62.100 0.061 0.000 1.007 17 T CB 1.390 70.296 68.868 0.064 0.000 1.289 17 T HN -0.030 nan 8.240 nan 0.000 0.508 18 N N 0.805 119.530 118.700 0.041 0.000 2.492 18 N HA 0.334 5.072 4.740 -0.003 0.000 0.262 18 N C 1.220 176.774 175.510 0.074 0.000 1.202 18 N CA 1.618 54.692 53.050 0.039 0.000 0.926 18 N CB 1.038 39.524 38.487 -0.002 0.000 1.078 18 N HN 1.071 nan 8.380 nan 0.000 0.454 19 G N 1.176 110.059 108.800 0.139 0.000 2.213 19 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.236 19 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.236 19 G C 1.163 176.259 174.900 0.327 0.000 0.991 19 G CA 0.609 45.915 45.100 0.343 0.000 0.629 19 G HN 0.543 nan 8.290 nan 0.000 0.517 20 T N 1.235 115.905 114.554 0.194 0.000 2.652 20 T HA 0.039 4.388 4.350 -0.003 0.000 0.267 20 T C 2.788 177.532 174.700 0.074 0.000 1.039 20 T CA 2.902 65.092 62.100 0.150 0.000 1.153 20 T CB -0.535 68.421 68.868 0.147 0.000 0.863 20 T HN 1.269 nan 8.240 nan 0.000 0.428 21 A N 1.826 124.682 122.820 0.060 0.000 1.933 21 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 21 A C 2.125 179.699 177.584 -0.017 0.000 1.175 21 A CA 1.710 53.752 52.037 0.007 0.000 0.628 21 A CB -0.642 18.358 19.000 0.000 0.000 0.814 21 A HN 0.384 nan 8.150 nan 0.000 0.444 22 D N -0.442 119.982 120.400 0.039 0.000 2.144 22 D HA -0.129 4.510 4.640 -0.003 0.000 0.199 22 D C 1.885 178.087 176.300 -0.163 0.000 0.984 22 D CA 1.324 55.327 54.000 0.004 0.000 0.834 22 D CB -0.192 40.724 40.800 0.193 0.000 0.955 22 D HN 0.492 nan 8.370 nan 0.000 0.465 23 L N 0.164 121.292 121.223 -0.158 0.000 2.127 23 L HA -0.058 4.281 4.340 -0.003 0.000 0.203 23 L C 2.193 178.888 176.870 -0.291 0.000 1.080 23 L CA 0.555 55.218 54.840 -0.296 0.000 0.768 23 L CB -0.101 41.857 42.059 -0.168 0.000 0.924 23 L HN -0.060 nan 8.230 nan 0.000 0.444 24 L N -0.538 120.523 121.223 -0.270 0.000 2.012 24 L HA -0.181 4.158 4.340 -0.003 0.000 0.210 24 L C 2.311 178.984 176.870 -0.328 0.000 1.073 24 L CA 2.005 56.604 54.840 -0.403 0.000 0.748 24 L CB -0.651 41.227 42.059 -0.302 0.000 0.891 24 L HN 0.104 nan 8.230 nan 0.000 0.431 25 V N 0.348 120.133 119.914 -0.215 0.000 2.261 25 V HA -0.183 3.936 4.120 -0.003 0.000 0.246 25 V C -0.057 175.923 176.094 -0.189 0.000 1.047 25 V CA 2.262 64.459 62.300 -0.172 0.000 1.015 25 V CB -1.955 29.802 31.823 -0.109 0.000 0.642 25 V HN 0.373 nan 8.190 nan 0.000 0.446 26 P HA -0.120 nan 4.420 nan 0.000 0.218 26 P C 1.873 179.047 177.300 -0.210 0.000 1.149 26 P CA 0.991 63.975 63.100 -0.193 0.000 0.817 26 P CB -0.052 31.515 31.700 -0.222 0.000 0.785 27 L N -0.712 120.352 121.223 -0.265 0.000 2.017 27 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 27 L C 2.171 178.869 176.870 -0.286 0.000 1.073 27 L CA 1.762 56.435 54.840 -0.277 0.000 0.745 27 L CB -1.503 40.336 42.059 -0.366 0.000 0.894 27 L HN -0.127 nan 8.230 nan 0.000 0.432 28 L N -0.789 120.226 121.223 -0.346 0.000 2.042 28 L HA -0.235 4.104 4.340 -0.003 0.000 0.210 28 L C 2.751 179.477 176.870 -0.240 0.000 1.076 28 L CA 1.468 56.083 54.840 -0.375 0.000 0.749 28 L CB -0.475 41.325 42.059 -0.432 0.000 0.893 28 L HN 0.259 nan 8.230 nan 0.000 0.432 29 R N -0.697 119.697 120.500 -0.177 0.000 2.115 29 R HA -0.110 4.229 4.340 -0.003 0.000 0.230 29 R C 2.226 178.468 176.300 -0.097 0.000 1.111 29 R CA 0.755 56.789 56.100 -0.110 0.000 0.976 29 R CB -0.116 30.129 30.300 -0.091 0.000 0.870 29 R HN 0.312 nan 8.270 nan 0.000 0.445 30 E N 1.027 121.158 120.200 -0.117 0.000 2.028 30 E HA -0.115 4.234 4.350 -0.003 0.000 0.190 30 E C 2.138 178.687 176.600 -0.085 0.000 0.984 30 E CA 0.915 57.260 56.400 -0.092 0.000 0.800 30 E CB -0.229 29.413 29.700 -0.097 0.000 0.758 30 E HN 0.283 nan 8.360 nan 0.000 0.448 31 L N 0.758 121.911 121.223 -0.118 0.000 2.129 31 L HA -0.183 4.155 4.340 -0.003 0.000 0.212 31 L C 2.332 179.158 176.870 -0.074 0.000 1.087 31 L CA 1.145 55.921 54.840 -0.107 0.000 0.757 31 L CB -0.464 41.493 42.059 -0.170 0.000 0.896 31 L HN 0.059 nan 8.230 nan 0.000 0.434 32 A N -0.418 122.357 122.820 -0.074 0.000 2.178 32 A HA -0.173 4.146 4.320 -0.003 0.000 0.218 32 A C 2.082 179.667 177.584 0.001 0.000 1.157 32 A CA 1.196 53.226 52.037 -0.012 0.000 0.689 32 A CB -0.338 18.668 19.000 0.010 0.000 0.787 32 A HN 0.370 nan 8.150 nan 0.000 0.465 33 K N -1.319 119.071 120.400 -0.017 0.000 2.487 33 K HA 0.202 4.520 4.320 -0.003 0.000 0.192 33 K C 1.094 177.692 176.600 -0.003 0.000 1.027 33 K CA 0.447 56.728 56.287 -0.010 0.000 1.054 33 K CB -0.050 32.440 32.500 -0.018 0.000 0.824 33 K HN 0.613 nan 8.250 nan 0.000 0.510 34 G N 1.912 110.712 108.800 0.001 0.000 2.143 34 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.249 34 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.249 34 G C -0.184 174.726 174.900 0.017 0.000 0.981 34 G CA 0.056 45.163 45.100 0.013 0.000 0.665 34 G HN 0.276 nan 8.290 nan 0.000 0.528 35 R N -0.163 120.342 120.500 0.008 0.000 2.854 35 R HA 0.547 4.885 4.340 -0.003 0.000 0.271 35 R C -2.707 173.599 176.300 0.010 0.000 0.994 35 R CA -2.150 53.958 56.100 0.013 0.000 0.945 35 R CB 1.531 31.837 30.300 0.009 0.000 1.194 35 R HN 0.005 nan 8.270 nan 0.000 0.476 36 P HA 0.002 nan 4.420 nan 0.000 0.267 36 P C -0.932 176.377 177.300 0.014 0.000 1.200 36 P CA -0.104 63.010 63.100 0.024 0.000 0.772 36 P CB 0.545 32.270 31.700 0.042 0.000 0.855 37 V N 2.426 122.346 119.914 0.009 0.000 2.417 37 V HA 0.315 4.433 4.120 -0.003 0.000 0.291 37 V C 0.450 176.561 176.094 0.028 0.000 1.024 37 V CA -0.473 61.827 62.300 -0.000 0.000 0.861 37 V CB 1.375 33.178 31.823 -0.032 0.000 0.985 37 V HN 0.669 nan 8.190 nan 0.000 0.436 38 S N 5.315 121.031 115.700 0.026 0.000 2.610 38 S HA 0.374 4.843 4.470 -0.003 0.000 0.273 38 S C 0.971 175.595 174.600 0.040 0.000 1.274 38 S CA -0.618 57.609 58.200 0.045 0.000 1.023 38 S CB 1.120 64.341 63.200 0.034 0.000 0.962 38 S HN 0.651 nan 8.310 nan 0.000 0.523 39 R N 0.685 121.224 120.500 0.065 0.000 2.152 39 R HA -0.076 4.262 4.340 -0.003 0.000 0.232 39 R C 2.305 178.627 176.300 0.037 0.000 1.117 39 R CA 1.737 57.874 56.100 0.062 0.000 0.981 39 R CB -1.090 29.264 30.300 0.089 0.000 0.870 39 R HN 0.957 nan 8.270 nan 0.000 0.451 40 T N -2.052 112.521 114.554 0.032 0.000 2.821 40 T HA -0.073 4.275 4.350 -0.003 0.000 0.267 40 T C 1.978 176.680 174.700 0.004 0.000 1.046 40 T CA 1.560 63.674 62.100 0.023 0.000 1.139 40 T CB -0.407 68.475 68.868 0.023 0.000 0.871 40 T HN 0.054 nan 8.240 nan 0.000 0.454 41 T N 2.477 117.028 114.554 -0.005 0.000 2.708 41 T HA 0.075 4.423 4.350 -0.003 0.000 0.266 41 T C 1.900 176.568 174.700 -0.054 0.000 1.037 41 T CA 1.248 63.333 62.100 -0.025 0.000 1.146 41 T CB -0.552 68.301 68.868 -0.025 0.000 0.865 41 T HN 0.284 nan 8.240 nan 0.000 0.435 42 L N 0.731 121.916 121.223 -0.063 0.000 1.989 42 L HA -0.165 4.173 4.340 -0.003 0.000 0.211 42 L C 3.105 179.890 176.870 -0.141 0.000 1.071 42 L CA 1.456 56.222 54.840 -0.122 0.000 0.749 42 L CB -0.834 41.157 42.059 -0.113 0.000 0.890 42 L HN 0.262 nan 8.230 nan 0.000 0.431 43 A N 0.388 123.174 122.820 -0.057 0.000 1.892 43 A HA -0.209 4.110 4.320 -0.003 0.000 0.218 43 A C 2.386 179.956 177.584 -0.023 0.000 1.188 43 A CA 2.087 54.122 52.037 -0.003 0.000 0.631 43 A CB -1.394 17.642 19.000 0.060 0.000 0.822 43 A HN 0.487 nan 8.150 nan 0.000 0.447 44 G N -0.146 108.638 108.800 -0.027 0.000 2.421 44 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.216 44 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.216 44 G C 1.530 176.398 174.900 -0.053 0.000 1.171 44 G CA 1.133 46.219 45.100 -0.024 0.000 0.775 44 G HN 0.508 nan 8.290 nan 0.000 0.543 45 I N 0.225 120.739 120.570 -0.093 0.000 2.226 45 I HA -0.112 4.056 4.170 -0.003 0.000 0.245 45 I C 2.590 178.612 176.117 -0.157 0.000 1.100 45 I CA 0.816 62.046 61.300 -0.117 0.000 1.374 45 I CB -0.178 37.736 38.000 -0.143 0.000 1.057 45 I HN 0.110 nan 8.210 nan 0.000 0.413 46 L N -0.175 120.890 121.223 -0.263 0.000 2.270 46 L HA -0.054 4.284 4.340 -0.003 0.000 0.210 46 L C 0.219 177.012 176.870 -0.129 0.000 1.104 46 L CA 0.439 55.024 54.840 -0.425 0.000 0.804 46 L CB -0.222 41.150 42.059 -1.146 0.000 0.937 46 L HN 0.272 nan 8.230 nan 0.000 0.450 47 D N -2.198 118.204 120.400 0.003 0.000 2.988 47 D HA -0.156 4.483 4.640 -0.003 0.000 0.221 47 D C -0.857 175.667 176.300 0.374 0.000 1.122 47 D CA 0.604 54.696 54.000 0.154 0.000 0.821 47 D CB -1.279 39.609 40.800 0.147 0.000 1.098 47 D HN 0.180 nan 8.370 nan 0.000 0.433 48 W N 0.849 122.149 121.300 -0.000 0.000 2.509 48 W HA 0.476 5.134 4.660 -0.003 0.000 0.351 48 W C -1.787 174.736 176.519 0.006 0.000 1.107 48 W CA -2.269 55.077 57.345 0.003 0.000 1.264 48 W CB -0.530 28.933 29.460 0.005 0.000 1.312 48 W HN -0.214 nan 8.180 nan 0.000 0.608 49 P HA 0.125 nan 4.420 nan 0.000 0.271 49 P C 0.335 177.732 177.300 0.162 0.000 1.216 49 P CA 0.169 63.351 63.100 0.137 0.000 0.776 49 P CB 0.948 32.691 31.700 0.073 0.000 0.881 50 A N 3.375 126.265 122.820 0.118 0.000 2.024 50 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 50 A C 1.988 179.639 177.584 0.112 0.000 1.164 50 A CA 1.372 53.476 52.037 0.112 0.000 0.643 50 A CB -0.822 18.223 19.000 0.075 0.000 0.806 50 A HN 0.532 nan 8.150 nan 0.000 0.451 51 E N -0.418 119.834 120.200 0.088 0.000 2.110 51 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 51 E C 2.133 178.782 176.600 0.083 0.000 0.988 51 E CA 1.349 57.790 56.400 0.068 0.000 0.804 51 E CB -0.273 29.451 29.700 0.040 0.000 0.745 51 E HN 0.758 nan 8.360 nan 0.000 0.458 52 R N 0.648 121.210 120.500 0.104 0.000 2.073 52 R HA -0.063 4.275 4.340 -0.003 0.000 0.229 52 R C 2.361 178.809 176.300 0.246 0.000 1.120 52 R CA 0.847 57.006 56.100 0.097 0.000 0.967 52 R CB -0.080 30.206 30.300 -0.023 0.000 0.862 52 R HN -0.046 nan 8.270 nan 0.000 0.436 53 V N 1.348 121.469 119.914 0.344 0.000 2.287 53 V HA -0.275 3.843 4.120 -0.003 0.000 0.248 53 V C 2.481 178.703 176.094 0.214 0.000 1.053 53 V CA 2.039 64.526 62.300 0.312 0.000 1.027 53 V CB -0.819 31.123 31.823 0.199 0.000 0.646 53 V HN 0.574 nan 8.190 nan 0.000 0.447 54 A N -0.152 122.765 122.820 0.161 0.000 1.940 54 A HA -0.147 4.172 4.320 -0.003 0.000 0.219 54 A C 2.431 180.090 177.584 0.125 0.000 1.176 54 A CA 2.201 54.315 52.037 0.129 0.000 0.631 54 A CB -0.777 18.276 19.000 0.087 0.000 0.814 54 A HN 0.593 nan 8.150 nan 0.000 0.446 55 A N -0.473 122.416 122.820 0.115 0.000 1.877 55 A HA -0.016 4.302 4.320 -0.003 0.000 0.216 55 A C 2.247 179.903 177.584 0.119 0.000 1.186 55 A CA 1.883 53.975 52.037 0.092 0.000 0.620 55 A CB -1.055 17.979 19.000 0.057 0.000 0.822 55 A HN 0.423 nan 8.150 nan 0.000 0.443 56 V N 0.266 120.281 119.914 0.168 0.000 2.255 56 V HA -0.295 3.823 4.120 -0.003 0.000 0.247 56 V C 2.586 178.799 176.094 0.199 0.000 1.051 56 V CA 2.125 64.544 62.300 0.198 0.000 1.018 56 V CB -0.949 31.046 31.823 0.285 0.000 0.641 56 V HN 0.572 nan 8.190 nan 0.000 0.445 57 L N -0.093 121.260 121.223 0.218 0.000 2.079 57 L HA -0.228 4.111 4.340 -0.003 0.000 0.210 57 L C 2.634 179.617 176.870 0.189 0.000 1.081 57 L CA 1.992 56.974 54.840 0.237 0.000 0.752 57 L CB -0.697 41.529 42.059 0.279 0.000 0.896 57 L HN 0.475 nan 8.230 nan 0.000 0.433 58 E N -0.019 120.272 120.200 0.152 0.000 2.130 58 E HA -0.278 4.070 4.350 -0.003 0.000 0.196 58 E C 2.067 178.724 176.600 0.094 0.000 0.998 58 E CA 1.359 57.825 56.400 0.110 0.000 0.806 58 E CB 0.152 29.900 29.700 0.079 0.000 0.738 58 E HN 0.488 nan 8.360 nan 0.000 0.459 59 Q N -0.304 119.555 119.800 0.098 0.000 2.245 59 Q HA 0.050 4.389 4.340 -0.003 0.000 0.201 59 Q C 0.721 176.765 176.000 0.074 0.000 0.955 59 Q CA 0.941 56.793 55.803 0.081 0.000 0.870 59 Q CB -0.030 28.759 28.738 0.085 0.000 0.945 59 Q HN 0.240 nan 8.270 nan 0.000 0.461 60 A N 1.765 124.635 122.820 0.083 0.000 2.990 60 A HA 0.213 4.532 4.320 -0.003 0.000 0.282 60 A C 1.022 178.604 177.584 -0.002 0.000 1.688 60 A CA -0.138 51.905 52.037 0.010 0.000 1.391 60 A CB -0.393 18.566 19.000 -0.069 0.000 1.112 60 A HN 0.151 nan 8.150 nan 0.000 0.588 61 T N 0.882 115.446 114.554 0.016 0.000 2.721 61 T HA -0.195 4.154 4.350 -0.003 0.000 0.268 61 T C 2.081 176.784 174.700 0.005 0.000 1.038 61 T CA 2.321 64.434 62.100 0.022 0.000 1.145 61 T CB -0.144 68.730 68.868 0.011 0.000 0.858 61 T HN 0.897 nan 8.240 nan 0.000 0.459 62 S N 0.439 116.118 115.700 -0.034 0.000 2.593 62 S HA 0.066 4.535 4.470 -0.003 0.000 0.217 62 S C 0.843 175.452 174.600 0.014 0.000 0.966 62 S CA -0.284 57.863 58.200 -0.087 0.000 0.914 62 S CB -0.527 62.539 63.200 -0.224 0.000 0.776 62 S HN 0.335 nan 8.310 nan 0.000 0.523 63 T N 3.716 118.274 114.554 0.006 0.000 2.905 63 T HA 0.058 4.407 4.350 -0.003 0.000 0.299 63 T C -0.052 174.582 174.700 -0.110 0.000 1.024 63 T CA 0.535 62.594 62.100 -0.069 0.000 1.151 63 T CB 0.202 68.962 68.868 -0.180 0.000 0.987 63 T HN 0.458 nan 8.240 nan 0.000 0.535 64 E N 1.941 122.085 120.200 -0.093 0.000 2.197 64 E HA 0.395 4.744 4.350 -0.003 0.000 0.281 64 E C -0.962 175.463 176.600 -0.292 0.000 0.995 64 E CA -0.516 55.846 56.400 -0.063 0.000 0.808 64 E CB 0.961 30.728 29.700 0.112 0.000 1.093 64 E HN 0.568 nan 8.360 nan 0.000 0.394 65 Y N 1.089 121.438 120.300 0.082 0.000 2.524 65 Y HA 0.195 4.743 4.550 -0.004 0.000 0.344 65 Y C 0.351 176.284 175.900 0.055 0.000 1.012 65 Y CA -1.084 57.055 58.100 0.065 0.000 1.068 65 Y CB 1.224 39.716 38.460 0.053 0.000 1.249 65 Y HN 0.553 nan 8.280 nan 0.000 0.468 66 D N -0.183 120.340 120.400 0.205 0.000 2.511 66 D HA 0.143 4.781 4.640 -0.003 0.000 0.276 66 D C 0.606 176.974 176.300 0.113 0.000 1.220 66 D CA -0.757 53.320 54.000 0.129 0.000 1.077 66 D CB 0.545 41.402 40.800 0.095 0.000 1.126 66 D HN 0.612 nan 8.370 nan 0.000 0.583 67 K N -1.126 119.320 120.400 0.076 0.000 2.362 67 K HA -0.094 4.225 4.320 -0.003 0.000 0.200 67 K C 0.051 176.681 176.600 0.049 0.000 1.046 67 K CA 1.032 57.352 56.287 0.055 0.000 0.952 67 K CB -0.140 32.385 32.500 0.042 0.000 0.753 67 K HN 0.168 nan 8.250 nan 0.000 0.466 68 D N 0.433 120.869 120.400 0.060 0.000 2.339 68 D HA 0.074 4.712 4.640 -0.003 0.000 0.217 68 D C 0.967 177.301 176.300 0.057 0.000 1.050 68 D CA 0.844 54.874 54.000 0.050 0.000 0.856 68 D CB 0.753 41.583 40.800 0.050 0.000 0.922 68 D HN 0.493 nan 8.370 nan 0.000 0.518 69 G N 1.190 110.039 108.800 0.081 0.000 2.148 69 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.254 69 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.254 69 G C 0.123 175.141 174.900 0.197 0.000 0.981 69 G CA -0.119 45.026 45.100 0.076 0.000 0.670 69 G HN 0.366 nan 8.290 nan 0.000 0.528 70 N N -0.464 118.354 118.700 0.197 0.000 2.515 70 N HA 0.553 5.291 4.740 -0.003 0.000 0.279 70 N C 0.489 176.138 175.510 0.232 0.000 1.164 70 N CA -0.673 52.495 53.050 0.196 0.000 0.982 70 N CB 0.938 39.488 38.487 0.105 0.000 1.170 70 N HN 0.240 nan 8.380 nan 0.000 0.474 71 I N 2.385 123.040 120.570 0.142 0.000 2.533 71 I HA 0.015 4.183 4.170 -0.003 0.000 0.284 71 I C 1.230 177.326 176.117 -0.036 0.000 1.109 71 I CA 0.369 61.638 61.300 -0.051 0.000 1.412 71 I CB 0.205 38.175 38.000 -0.050 0.000 1.396 71 I HN 0.621 nan 8.210 nan 0.000 0.543 72 I N 2.136 122.670 120.570 -0.059 0.000 4.240 72 I HA 0.538 4.706 4.170 -0.003 0.000 0.331 72 I C 0.540 176.656 176.117 -0.001 0.000 1.381 72 I CA -0.150 61.147 61.300 -0.004 0.000 1.136 72 I CB 0.752 38.778 38.000 0.043 0.000 1.137 72 I HN 0.535 nan 8.210 nan 0.000 0.411 73 G N 1.089 109.873 108.800 -0.027 0.000 2.684 73 G HA2 0.492 4.450 3.960 -0.003 0.000 0.289 73 G HA3 0.492 4.450 3.960 -0.003 0.000 0.289 73 G C -2.084 172.801 174.900 -0.026 0.000 1.416 73 G CA -0.325 44.788 45.100 0.021 0.000 1.235 73 G HN 0.219 nan 8.290 nan 0.000 0.576 74 Y N 2.727 122.722 120.300 -0.508 0.000 2.477 74 Y HA 0.397 4.946 4.550 -0.002 0.000 0.332 74 Y C 1.038 176.313 175.900 -1.042 0.000 1.151 74 Y CA 0.241 57.941 58.100 -0.667 0.000 1.349 74 Y CB 0.684 38.939 38.460 -0.342 0.000 1.108 74 Y HN 1.489 nan 8.280 nan 0.000 0.567 75 G N 2.507 110.220 108.800 -1.811 0.000 4.148 75 G HA2 -0.381 3.578 3.960 -0.003 0.000 0.221 75 G HA3 -0.381 3.578 3.960 -0.003 0.000 0.221 75 G C -0.540 173.945 174.900 -0.692 0.000 1.373 75 G CA 0.468 44.994 45.100 -0.958 0.000 0.940 75 G HN 0.626 nan 8.290 nan 0.000 0.610 76 L N 1.875 122.638 121.223 -0.766 0.000 2.312 76 L HA 0.832 5.171 4.340 -0.003 0.000 0.281 76 L C 0.290 176.939 176.870 -0.369 0.000 1.070 76 L CA 0.685 55.195 54.840 -0.549 0.000 0.805 76 L CB 1.831 43.430 42.059 -0.767 0.000 1.174 76 L HN 0.637 nan 8.230 nan 0.000 0.434 77 T N 4.054 118.542 114.554 -0.110 0.000 2.894 77 T HA 0.432 4.780 4.350 -0.003 0.000 0.309 77 T C 0.666 175.485 174.700 0.198 0.000 1.208 77 T CA -0.597 61.534 62.100 0.052 0.000 1.016 77 T CB 0.834 69.825 68.868 0.205 0.000 1.192 77 T HN 0.574 nan 8.240 nan 0.000 0.491 78 L N 1.158 122.486 121.223 0.175 0.000 2.558 78 L HA 0.380 4.718 4.340 -0.003 0.000 0.225 78 L C 1.541 178.566 176.870 0.258 0.000 1.128 78 L CA -0.025 54.952 54.840 0.229 0.000 0.868 78 L CB -0.098 42.039 42.059 0.130 0.000 1.006 78 L HN 0.286 nan 8.230 nan 0.000 0.454 79 R N 2.129 122.733 120.500 0.175 0.000 2.349 79 R HA 0.133 4.472 4.340 -0.003 0.000 0.299 79 R C -0.178 175.980 176.300 -0.237 0.000 1.027 79 R CA -0.194 55.922 56.100 0.027 0.000 0.958 79 R CB 0.936 31.268 30.300 0.055 0.000 1.047 79 R HN 0.132 nan 8.270 nan 0.000 0.468 80 E N 1.957 121.832 120.200 -0.542 0.000 2.465 80 E HA -0.029 4.320 4.350 -0.003 0.000 0.260 80 E C -0.503 175.741 176.600 -0.593 0.000 0.980 80 E CA 0.410 56.101 56.400 -1.182 0.000 0.927 80 E CB 0.625 29.928 29.700 -0.662 0.000 0.934 80 E HN 0.698 nan 8.360 nan 0.000 0.459 81 T N 0.125 114.374 114.554 -0.508 0.000 2.742 81 T HA 0.255 4.604 4.350 -0.003 0.000 0.282 81 T C 0.732 175.425 174.700 -0.010 0.000 1.025 81 T CA -0.570 61.496 62.100 -0.057 0.000 1.020 81 T CB 1.318 70.319 68.868 0.221 0.000 1.317 81 T HN 0.216 nan 8.240 nan 0.000 0.538 82 S N -0.418 115.202 115.700 -0.133 0.000 2.555 82 S HA 0.110 4.579 4.470 -0.003 0.000 0.230 82 S C -0.538 173.795 174.600 -0.444 0.000 0.978 82 S CA 0.487 58.470 58.200 -0.361 0.000 0.934 82 S CB -0.647 62.169 63.200 -0.639 0.000 0.766 82 S HN 0.609 nan 8.310 nan 0.000 0.533 83 Y N 0.858 121.318 120.300 0.267 0.000 2.464 83 Y HA 0.474 5.023 4.550 -0.002 0.000 0.326 83 Y C -0.178 175.933 175.900 0.351 0.000 0.969 83 Y CA -1.019 57.256 58.100 0.291 0.000 1.270 83 Y CB 0.398 39.009 38.460 0.252 0.000 1.103 83 Y HN -0.226 nan 8.280 nan 0.000 0.491 84 V N 4.451 124.574 119.914 0.347 0.000 2.546 84 V HA 0.201 4.319 4.120 -0.003 0.000 0.284 84 V C -0.618 175.597 176.094 0.202 0.000 1.050 84 V CA -0.477 61.931 62.300 0.180 0.000 0.981 84 V CB 1.050 32.903 31.823 0.050 0.000 0.990 84 V HN 0.602 nan 8.190 nan 0.000 0.474 85 F N 4.160 124.081 119.950 -0.049 0.000 2.716 85 F HA 0.471 4.996 4.527 -0.003 0.000 0.354 85 F C 0.028 175.790 175.800 -0.062 0.000 1.168 85 F CA -0.367 57.636 58.000 0.006 0.000 1.045 85 F CB 1.096 40.150 39.000 0.090 0.000 1.311 85 F HN 0.545 nan 8.300 nan 0.000 0.477 86 E N 6.727 126.776 120.200 -0.251 0.000 2.166 86 E HA 0.485 4.833 4.350 -0.003 0.000 0.275 86 E C -0.894 175.566 176.600 -0.233 0.000 0.941 86 E CA -0.820 55.472 56.400 -0.179 0.000 0.784 86 E CB 2.480 32.094 29.700 -0.144 0.000 1.115 86 E HN 0.346 nan 8.360 nan 0.000 0.399 87 I N 3.673 124.175 120.570 -0.114 0.000 2.410 87 I HA 0.157 4.326 4.170 -0.003 0.000 0.286 87 I C 0.380 176.464 176.117 -0.054 0.000 1.009 87 I CA -0.192 61.055 61.300 -0.088 0.000 1.111 87 I CB 0.862 38.858 38.000 -0.007 0.000 1.262 87 I HN 0.619 nan 8.210 nan 0.000 0.443 88 D N 4.308 124.672 120.400 -0.060 0.000 3.845 88 D HA -0.265 4.373 4.640 -0.003 0.000 0.144 88 D C 0.637 176.911 176.300 -0.044 0.000 0.889 88 D CA 2.024 55.997 54.000 -0.044 0.000 1.096 88 D CB -0.377 40.406 40.800 -0.029 0.000 0.515 88 D HN 0.770 nan 8.370 nan 0.000 0.525 89 D N 0.982 121.363 120.400 -0.032 0.000 2.368 89 D HA 0.041 4.679 4.640 -0.003 0.000 0.218 89 D C 0.169 176.454 176.300 -0.026 0.000 1.112 89 D CA 0.136 54.119 54.000 -0.028 0.000 0.834 89 D CB 0.141 40.929 40.800 -0.020 0.000 0.953 89 D HN 0.094 nan 8.370 nan 0.000 0.505 90 R N 1.218 121.701 120.500 -0.028 0.000 2.343 90 R HA 0.359 4.697 4.340 -0.003 0.000 0.320 90 R C -0.182 176.093 176.300 -0.042 0.000 0.956 90 R CA -0.652 55.435 56.100 -0.022 0.000 0.836 90 R CB 2.083 32.379 30.300 -0.005 0.000 1.151 90 R HN 0.101 nan 8.270 nan 0.000 0.450 91 R N 4.399 124.862 120.500 -0.062 0.000 2.234 91 R HA 0.375 4.713 4.340 -0.003 0.000 0.324 91 R C -0.506 175.682 176.300 -0.186 0.000 1.054 91 R CA -0.136 55.877 56.100 -0.145 0.000 0.912 91 R CB 0.356 30.555 30.300 -0.169 0.000 1.030 91 R HN 0.482 nan 8.270 nan 0.000 0.455 92 L N 3.679 124.792 121.223 -0.184 0.000 2.211 92 L HA 0.643 4.982 4.340 -0.003 0.000 0.259 92 L C -0.945 175.729 176.870 -0.327 0.000 1.031 92 L CA -1.245 53.528 54.840 -0.111 0.000 0.877 92 L CB 1.045 43.166 42.059 0.104 0.000 1.457 92 L HN 0.506 nan 8.230 nan 0.000 0.466 93 Y N -0.884 119.523 120.300 0.179 0.000 2.638 93 Y HA 0.781 5.331 4.550 0.000 0.000 0.339 93 Y C -0.187 175.813 175.900 0.167 0.000 1.084 93 Y CA -0.883 57.347 58.100 0.217 0.000 1.068 93 Y CB 2.098 40.676 38.460 0.197 0.000 1.294 93 Y HN 0.574 nan 8.280 nan 0.000 0.480 94 A N -0.225 122.848 122.820 0.422 0.000 2.423 94 A HA 0.539 4.857 4.320 -0.003 0.000 0.304 94 A C -0.846 176.990 177.584 0.420 0.000 1.104 94 A CA -0.731 51.465 52.037 0.265 0.000 0.757 94 A CB 0.667 19.745 19.000 0.130 0.000 1.313 94 A HN 0.860 nan 8.150 nan 0.000 0.423 95 W N 0.330 121.707 121.300 0.129 0.000 2.519 95 W HA 0.190 4.850 4.660 0.000 0.000 0.266 95 W C 0.875 177.347 176.519 -0.079 0.000 1.253 95 W CA 0.317 57.707 57.345 0.074 0.000 1.274 95 W CB -1.010 28.486 29.460 0.059 0.000 1.114 95 W HN 1.016 nan 8.180 nan 0.000 0.596 96 C N -4.206 114.986 119.300 -0.180 0.000 3.306 96 C HA 0.763 5.222 4.460 -0.003 0.000 0.335 96 C C 1.605 175.902 174.990 -1.155 0.000 1.382 96 C CA -0.802 57.720 59.018 -0.827 0.000 1.254 96 C CB 1.000 28.444 27.740 -0.494 0.000 1.555 96 C HN 0.136 nan 8.230 nan 0.000 0.463 97 A N 0.437 122.364 122.820 -1.488 0.000 1.892 97 A HA -0.112 4.207 4.320 -0.003 0.000 0.218 97 A C 1.898 179.044 177.584 -0.729 0.000 1.188 97 A CA 2.389 53.618 52.037 -1.347 0.000 0.631 97 A CB -0.762 17.204 19.000 -1.724 0.000 0.822 97 A HN 1.491 nan 8.150 nan 0.000 0.447 98 L N -0.018 120.873 121.223 -0.552 0.000 2.083 98 L HA -0.154 4.184 4.340 -0.003 0.000 0.209 98 L C 1.637 178.287 176.870 -0.367 0.000 1.083 98 L CA 2.392 57.035 54.840 -0.327 0.000 0.752 98 L CB -0.664 41.277 42.059 -0.196 0.000 0.899 98 L HN 0.334 nan 8.230 nan 0.000 0.433 99 D N -0.723 119.384 120.400 -0.490 0.000 2.133 99 D HA -0.217 4.421 4.640 -0.003 0.000 0.195 99 D C 2.191 177.980 176.300 -0.851 0.000 0.997 99 D CA 2.001 55.454 54.000 -0.913 0.000 0.840 99 D CB -0.399 39.947 40.800 -0.757 0.000 0.947 99 D HN 0.576 nan 8.370 nan 0.000 0.452 100 T N -1.575 112.799 114.554 -0.300 0.000 2.962 100 T HA -0.047 4.301 4.350 -0.003 0.000 0.270 100 T C 2.111 176.957 174.700 0.243 0.000 1.088 100 T CA 0.565 62.755 62.100 0.151 0.000 1.127 100 T CB -0.304 68.807 68.868 0.404 0.000 0.883 100 T HN 0.158 nan 8.240 nan 0.000 0.493 101 L N -0.784 120.491 121.223 0.086 0.000 2.416 101 L HA 0.374 4.713 4.340 -0.003 0.000 0.216 101 L C 2.446 179.403 176.870 0.145 0.000 1.098 101 L CA 0.389 55.367 54.840 0.230 0.000 0.840 101 L CB -0.216 41.986 42.059 0.239 0.000 0.981 101 L HN 0.227 nan 8.230 nan 0.000 0.462 102 I N -1.157 119.367 120.570 -0.077 0.000 2.494 102 I HA -0.141 4.028 4.170 -0.003 0.000 0.250 102 I C 2.170 178.356 176.117 0.116 0.000 1.112 102 I CA 0.721 61.982 61.300 -0.065 0.000 1.438 102 I CB 0.003 37.874 38.000 -0.215 0.000 1.111 102 I HN 0.056 nan 8.210 nan 0.000 0.431 103 F N 1.255 121.258 119.950 0.088 0.000 2.186 103 F HA -0.033 4.492 4.527 -0.003 0.000 0.299 103 F C -0.348 175.560 175.800 0.180 0.000 1.090 103 F CA 0.613 58.644 58.000 0.052 0.000 1.307 103 F CB -2.630 36.255 39.000 -0.193 0.000 1.019 103 F HN 0.059 nan 8.300 nan 0.000 0.489 104 P HA -0.170 nan 4.420 nan 0.000 0.216 104 P C 1.578 179.015 177.300 0.230 0.000 1.150 104 P CA 2.291 65.603 63.100 0.354 0.000 0.843 104 P CB -0.149 31.727 31.700 0.293 0.000 0.787 105 A N -0.888 122.060 122.820 0.214 0.000 1.929 105 A HA -0.112 4.206 4.320 -0.003 0.000 0.216 105 A C 2.150 179.801 177.584 0.112 0.000 1.176 105 A CA 1.219 53.343 52.037 0.144 0.000 0.628 105 A CB -1.512 17.555 19.000 0.111 0.000 0.816 105 A HN 0.118 nan 8.150 nan 0.000 0.444 106 L N -0.840 120.466 121.223 0.138 0.000 2.109 106 L HA -0.073 4.265 4.340 -0.003 0.000 0.207 106 L C 2.245 179.144 176.870 0.048 0.000 1.086 106 L CA 1.003 55.895 54.840 0.087 0.000 0.760 106 L CB -0.425 41.702 42.059 0.114 0.000 0.910 106 L HN 0.328 nan 8.230 nan 0.000 0.437 107 I N -0.387 120.231 120.570 0.079 0.000 2.716 107 I HA -0.012 4.157 4.170 -0.003 0.000 0.259 107 I C 1.550 177.695 176.117 0.046 0.000 1.172 107 I CA 0.770 62.098 61.300 0.047 0.000 1.478 107 I CB -0.329 37.726 38.000 0.091 0.000 1.104 107 I HN 0.431 nan 8.210 nan 0.000 0.439 108 G N 1.814 110.654 108.800 0.067 0.000 2.176 108 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.252 108 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.252 108 G C 0.058 174.987 174.900 0.048 0.000 1.024 108 G CA -0.168 44.963 45.100 0.051 0.000 0.755 108 G HN 0.217 nan 8.290 nan 0.000 0.507 109 R N -0.622 119.918 120.500 0.066 0.000 2.795 109 R HA 0.629 4.967 4.340 -0.003 0.000 0.275 109 R C -0.276 176.045 176.300 0.036 0.000 0.981 109 R CA -0.607 55.518 56.100 0.041 0.000 0.917 109 R CB 0.760 31.081 30.300 0.034 0.000 1.202 109 R HN 0.113 nan 8.270 nan 0.000 0.469 110 T N 1.157 115.706 114.554 -0.009 0.000 2.869 110 T HA 0.535 4.883 4.350 -0.003 0.000 0.295 110 T C -0.171 174.449 174.700 -0.133 0.000 0.987 110 T CA -0.194 61.877 62.100 -0.047 0.000 1.109 110 T CB 1.107 69.944 68.868 -0.051 0.000 0.932 110 T HN 0.597 nan 8.240 nan 0.000 0.518 111 A N 3.558 126.241 122.820 -0.229 0.000 2.365 111 A HA 0.680 4.999 4.320 -0.003 0.000 0.318 111 A C -0.190 177.176 177.584 -0.364 0.000 1.091 111 A CA -0.952 50.800 52.037 -0.474 0.000 0.763 111 A CB 1.053 19.354 19.000 -1.164 0.000 1.248 111 A HN 0.797 nan 8.150 nan 0.000 0.442 112 R N 1.248 121.549 120.500 -0.333 0.000 2.202 112 R HA 0.490 4.829 4.340 -0.003 0.000 0.334 112 R C -1.139 175.022 176.300 -0.232 0.000 1.036 112 R CA -0.356 55.604 56.100 -0.232 0.000 0.878 112 R CB 1.282 31.482 30.300 -0.168 0.000 1.067 112 R HN 0.434 nan 8.270 nan 0.000 0.457 113 V N 2.449 122.259 119.914 -0.172 0.000 2.513 113 V HA 0.438 4.557 4.120 -0.003 0.000 0.299 113 V C -0.044 175.990 176.094 -0.100 0.000 1.035 113 V CA -0.550 61.704 62.300 -0.076 0.000 0.889 113 V CB 1.702 33.527 31.823 0.003 0.000 0.988 113 V HN 0.970 nan 8.190 nan 0.000 0.440 114 S N 2.757 118.434 115.700 -0.038 0.000 2.556 114 S HA 0.913 5.381 4.470 -0.003 0.000 0.271 114 S C -0.715 173.852 174.600 -0.057 0.000 1.135 114 S CA -0.514 57.620 58.200 -0.110 0.000 0.858 114 S CB 2.257 65.380 63.200 -0.129 0.000 1.114 114 S HN 0.863 nan 8.310 nan 0.000 0.468 115 S N 0.030 115.618 115.700 -0.187 0.000 2.755 115 S HA 0.652 5.120 4.470 -0.003 0.000 0.286 115 S C -2.150 172.176 174.600 -0.456 0.000 1.207 115 S CA -0.685 57.420 58.200 -0.158 0.000 0.892 115 S CB 0.647 63.948 63.200 0.168 0.000 1.240 115 S HN 0.930 nan 8.310 nan 0.000 0.525 116 H N -0.205 118.829 119.070 -0.061 0.000 2.690 116 H HA 0.479 5.035 4.556 -0.001 0.000 0.368 116 H C -0.361 174.899 175.328 -0.112 0.000 1.150 116 H CA -0.384 55.616 56.048 -0.080 0.000 1.174 116 H CB 1.427 31.137 29.762 -0.087 0.000 1.684 116 H HN 0.710 nan 8.280 nan 0.000 0.538 117 C N 2.418 121.717 119.300 -0.002 0.000 2.596 117 C HA 0.281 4.739 4.460 -0.003 0.000 0.414 117 C C 1.840 176.690 174.990 -0.234 0.000 1.396 117 C CA 0.357 59.305 59.018 -0.117 0.000 1.698 117 C CB -1.513 26.218 27.740 -0.015 0.000 2.572 117 C HN 0.945 nan 8.230 nan 0.000 0.604 118 A N 4.386 126.843 122.820 -0.605 0.000 2.119 118 A HA 0.238 4.556 4.320 -0.003 0.000 0.217 118 A C 2.127 179.527 177.584 -0.307 0.000 1.153 118 A CA 1.669 53.323 52.037 -0.638 0.000 0.692 118 A CB -0.379 17.851 19.000 -1.283 0.000 0.799 118 A HN 1.373 nan 8.150 nan 0.000 0.458 119 A N -0.861 121.884 122.820 -0.124 0.000 1.956 119 A HA 0.137 4.456 4.320 -0.003 0.000 0.212 119 A C 2.191 179.849 177.584 0.124 0.000 1.188 119 A CA 1.895 54.033 52.037 0.169 0.000 0.675 119 A CB -0.417 18.789 19.000 0.343 0.000 0.845 119 A HN 0.670 nan 8.150 nan 0.000 0.455 120 T N -6.140 108.457 114.554 0.071 0.000 2.959 120 T HA 0.430 4.778 4.350 -0.003 0.000 0.254 120 T C 1.448 176.166 174.700 0.031 0.000 1.003 120 T CA 1.157 63.294 62.100 0.062 0.000 0.950 120 T CB 0.499 69.409 68.868 0.069 0.000 1.090 120 T HN 1.657 nan 8.240 nan 0.000 0.503 121 G N 1.752 110.561 108.800 0.014 0.000 2.176 121 G HA2 -0.063 3.896 3.960 -0.003 0.000 0.253 121 G HA3 -0.063 3.896 3.960 -0.003 0.000 0.253 121 G C 0.403 175.355 174.900 0.087 0.000 0.979 121 G CA -0.039 45.068 45.100 0.011 0.000 0.641 121 G HN 1.275 nan 8.290 nan 0.000 0.530 122 A N 1.161 124.026 122.820 0.075 0.000 2.511 122 A HA 0.585 4.903 4.320 -0.003 0.000 0.242 122 A C -1.387 176.254 177.584 0.095 0.000 1.069 122 A CA -0.250 51.837 52.037 0.082 0.000 0.763 122 A CB 0.090 19.115 19.000 0.041 0.000 1.001 122 A HN 0.218 nan 8.150 nan 0.000 0.498 123 P HA 0.275 nan 4.420 nan 0.000 0.268 123 P C -0.523 176.685 177.300 -0.153 0.000 1.205 123 P CA 0.132 63.155 63.100 -0.129 0.000 0.771 123 P CB 0.694 32.341 31.700 -0.088 0.000 0.858 124 V N -0.102 119.667 119.914 -0.243 0.000 2.876 124 V HA 0.940 5.058 4.120 -0.003 0.000 0.312 124 V C -0.601 175.319 176.094 -0.290 0.000 1.085 124 V CA -0.873 61.288 62.300 -0.233 0.000 0.945 124 V CB 2.014 33.690 31.823 -0.245 0.000 1.017 124 V HN 0.690 nan 8.190 nan 0.000 0.428 125 S N 3.794 119.327 115.700 -0.279 0.000 2.588 125 S HA 0.953 5.422 4.470 -0.003 0.000 0.269 125 S C -1.498 172.943 174.600 -0.265 0.000 1.157 125 S CA -0.767 57.271 58.200 -0.272 0.000 0.824 125 S CB 1.989 65.073 63.200 -0.192 0.000 1.126 125 S HN 2.169 nan 8.310 nan 0.000 0.464 126 L N -1.949 119.126 121.223 -0.247 0.000 2.775 126 L HA 0.778 5.117 4.340 -0.003 0.000 0.263 126 L C -0.717 176.047 176.870 -0.176 0.000 1.017 126 L CA -0.803 53.912 54.840 -0.210 0.000 0.891 126 L CB 0.261 42.174 42.059 -0.243 0.000 1.482 126 L HN 0.746 nan 8.230 nan 0.000 0.410 127 T N 0.999 115.459 114.554 -0.157 0.000 2.767 127 T HA 0.752 5.100 4.350 -0.003 0.000 0.284 127 T C -0.318 174.294 174.700 -0.147 0.000 0.973 127 T CA -0.416 61.597 62.100 -0.145 0.000 0.996 127 T CB 1.502 70.296 68.868 -0.122 0.000 0.927 127 T HN 0.477 nan 8.240 nan 0.000 0.456 128 V N 3.730 123.570 119.914 -0.123 0.000 2.378 128 V HA 0.597 4.715 4.120 -0.003 0.000 0.288 128 V C 0.330 176.411 176.094 -0.022 0.000 1.016 128 V CA -0.816 61.437 62.300 -0.077 0.000 0.840 128 V CB 1.389 33.237 31.823 0.041 0.000 0.994 128 V HN 1.031 nan 8.190 nan 0.000 0.431 129 S N 5.248 120.940 115.700 -0.014 0.000 2.747 129 S HA 0.622 5.090 4.470 -0.003 0.000 0.300 129 S C -2.054 172.640 174.600 0.157 0.000 1.121 129 S CA -1.659 56.567 58.200 0.044 0.000 0.995 129 S CB 2.095 65.299 63.200 0.007 0.000 1.113 129 S HN 0.413 nan 8.310 nan 0.000 0.547 130 P HA 0.003 nan 4.420 nan 0.000 0.225 130 P C 1.059 178.511 177.300 0.252 0.000 1.148 130 P CA 1.179 64.392 63.100 0.189 0.000 0.779 130 P CB -0.028 31.742 31.700 0.117 0.000 0.780 131 S N -2.603 113.233 115.700 0.227 0.000 2.520 131 S HA 0.140 4.608 4.470 -0.003 0.000 0.219 131 S C 0.492 175.261 174.600 0.282 0.000 1.028 131 S CA -0.378 57.968 58.200 0.244 0.000 0.921 131 S CB -0.148 63.128 63.200 0.126 0.000 0.844 131 S HN 0.266 nan 8.310 nan 0.000 0.495 132 E N 0.796 121.044 120.200 0.080 0.000 2.416 132 E HA 0.530 4.879 4.350 -0.003 0.000 0.280 132 E C -1.190 175.105 176.600 -0.509 0.000 1.055 132 E CA -1.335 54.919 56.400 -0.242 0.000 0.825 132 E CB 1.066 30.715 29.700 -0.085 0.000 1.312 132 E HN 0.367 nan 8.360 nan 0.000 0.452 133 I N -1.058 119.144 120.570 -0.614 0.000 2.525 133 I HA 0.591 4.759 4.170 -0.003 0.000 0.301 133 I C -0.615 175.373 176.117 -0.215 0.000 0.992 133 I CA -0.792 60.246 61.300 -0.437 0.000 1.162 133 I CB 1.755 39.446 38.000 -0.514 0.000 1.332 133 I HN 0.381 nan 8.210 nan 0.000 0.458 134 Q N 3.482 123.182 119.800 -0.167 0.000 2.553 134 Q HA 0.520 4.858 4.340 -0.003 0.000 0.293 134 Q C -0.179 175.756 176.000 -0.108 0.000 1.038 134 Q CA -0.297 55.443 55.803 -0.105 0.000 0.777 134 Q CB 2.091 30.778 28.738 -0.085 0.000 1.487 134 Q HN 1.149 nan 8.270 nan 0.000 0.426 135 A N 0.058 122.830 122.820 -0.080 0.000 2.687 135 A HA -0.149 4.169 4.320 -0.003 0.000 0.299 135 A C -0.099 177.423 177.584 -0.104 0.000 1.497 135 A CA 0.639 52.627 52.037 -0.082 0.000 0.751 135 A CB -2.137 16.812 19.000 -0.085 0.000 1.048 135 A HN 0.276 nan 8.150 nan 0.000 0.464 136 V N 0.485 120.338 119.914 -0.101 0.000 2.446 136 V HA 0.345 4.464 4.120 -0.003 0.000 0.276 136 V C 0.599 176.632 176.094 -0.102 0.000 1.030 136 V CA 0.652 62.873 62.300 -0.131 0.000 1.033 136 V CB 0.685 32.427 31.823 -0.135 0.000 0.993 136 V HN 0.580 nan 8.190 nan 0.000 0.477 137 E N 6.728 126.852 120.200 -0.127 0.000 2.265 137 E HA 0.387 4.735 4.350 -0.003 0.000 0.262 137 E C -2.729 173.805 176.600 -0.110 0.000 0.889 137 E CA -1.844 54.497 56.400 -0.098 0.000 0.789 137 E CB 2.630 32.277 29.700 -0.089 0.000 1.221 137 E HN 0.448 nan 8.360 nan 0.000 0.414 138 P HA 0.048 nan 4.420 nan 0.000 0.274 138 P C 0.199 177.477 177.300 -0.036 0.000 1.237 138 P CA -0.118 62.957 63.100 -0.041 0.000 0.793 138 P CB 0.829 32.519 31.700 -0.018 0.000 0.977 139 A N 1.867 124.679 122.820 -0.014 0.000 2.067 139 A HA 0.001 4.320 4.320 -0.003 0.000 0.219 139 A C 1.906 179.510 177.584 0.032 0.000 1.158 139 A CA 1.788 53.829 52.037 0.007 0.000 0.661 139 A CB -1.542 17.470 19.000 0.020 0.000 0.801 139 A HN 0.647 nan 8.150 nan 0.000 0.452 140 G N -1.128 107.689 108.800 0.029 0.000 3.383 140 G HA2 0.344 4.303 3.960 -0.003 0.000 0.251 140 G HA3 0.344 4.303 3.960 -0.003 0.000 0.251 140 G C 0.468 175.398 174.900 0.050 0.000 1.203 140 G CA -0.248 44.882 45.100 0.049 0.000 0.852 140 G HN 0.471 nan 8.290 nan 0.000 0.531 141 M N 1.481 121.095 119.600 0.023 0.000 2.245 141 M HA 0.363 4.842 4.480 -0.003 0.000 0.335 141 M C 0.176 176.534 176.300 0.097 0.000 1.155 141 M CA 0.327 55.651 55.300 0.040 0.000 1.055 141 M CB 0.590 33.161 32.600 -0.048 0.000 1.670 141 M HN 0.179 nan 8.290 nan 0.000 0.447 142 A N 4.543 127.473 122.820 0.183 0.000 2.435 142 A HA 0.872 5.191 4.320 -0.003 0.000 0.296 142 A C -1.440 176.330 177.584 0.310 0.000 1.147 142 A CA -0.728 51.425 52.037 0.194 0.000 0.775 142 A CB 1.791 20.864 19.000 0.122 0.000 1.340 142 A HN 0.657 nan 8.150 nan 0.000 0.427 143 V N 0.878 120.911 119.914 0.198 0.000 2.841 143 V HA 0.578 4.697 4.120 -0.003 0.000 0.310 143 V C 0.128 176.270 176.094 0.080 0.000 1.090 143 V CA -0.382 61.996 62.300 0.130 0.000 0.930 143 V CB 2.094 33.907 31.823 -0.017 0.000 1.014 143 V HN 1.166 nan 8.190 nan 0.000 0.425 144 S N 4.988 120.764 115.700 0.126 0.000 2.554 144 S HA 0.854 5.322 4.470 -0.003 0.000 0.278 144 S C -0.816 173.753 174.600 -0.052 0.000 1.242 144 S CA -0.612 57.632 58.200 0.073 0.000 1.051 144 S CB 1.086 64.419 63.200 0.221 0.000 0.986 144 S HN 0.531 nan 8.310 nan 0.000 0.502 145 L N 2.379 123.578 121.223 -0.039 0.000 2.370 145 L HA 0.811 5.149 4.340 -0.003 0.000 0.266 145 L C -0.416 176.513 176.870 0.098 0.000 1.002 145 L CA -1.129 53.671 54.840 -0.067 0.000 0.818 145 L CB 2.157 44.074 42.059 -0.237 0.000 1.325 145 L HN 0.768 nan 8.230 nan 0.000 0.418 146 V N -0.142 119.893 119.914 0.202 0.000 3.141 146 V HA 0.569 4.688 4.120 -0.003 0.000 0.312 146 V C -0.818 175.599 176.094 0.539 0.000 1.157 146 V CA -1.100 61.394 62.300 0.324 0.000 1.041 146 V CB 2.167 34.078 31.823 0.148 0.000 1.071 146 V HN 0.551 nan 8.190 nan 0.000 0.441 147 L N 3.645 125.049 121.223 0.302 0.000 2.369 147 L HA 0.569 4.908 4.340 -0.003 0.000 0.279 147 L C -2.251 174.721 176.870 0.170 0.000 1.108 147 L CA -1.208 53.697 54.840 0.108 0.000 0.852 147 L CB 0.236 42.228 42.059 -0.110 0.000 1.169 147 L HN 0.604 nan 8.230 nan 0.000 0.452 148 P HA 0.067 nan 4.420 nan 0.000 0.267 148 P C -1.384 175.931 177.300 0.025 0.000 1.200 148 P CA -0.008 63.121 63.100 0.048 0.000 0.772 148 P CB 0.354 31.916 31.700 -0.231 0.000 0.855 149 Q N 1.136 120.965 119.800 0.048 0.000 2.290 149 Q HA 0.147 4.486 4.340 -0.003 0.000 0.259 149 Q C 0.928 176.936 176.000 0.014 0.000 0.941 149 Q CA -0.408 55.411 55.803 0.027 0.000 0.912 149 Q CB 1.409 30.174 28.738 0.044 0.000 1.244 149 Q HN 0.429 nan 8.270 nan 0.000 0.441 150 E N 1.659 121.861 120.200 0.002 0.000 2.038 150 E HA -0.250 4.098 4.350 -0.003 0.000 0.195 150 E C 1.173 177.782 176.600 0.014 0.000 1.000 150 E CA 1.634 58.036 56.400 0.003 0.000 0.803 150 E CB -0.002 29.698 29.700 -0.001 0.000 0.750 150 E HN 0.696 nan 8.360 nan 0.000 0.448 151 A N 0.611 123.440 122.820 0.015 0.000 2.238 151 A HA 0.403 4.722 4.320 -0.003 0.000 0.210 151 A C 0.988 178.584 177.584 0.020 0.000 1.179 151 A CA 0.278 52.325 52.037 0.018 0.000 0.827 151 A CB 0.188 19.196 19.000 0.014 0.000 0.856 151 A HN 0.213 nan 8.150 nan 0.000 0.488 152 A N 0.101 122.935 122.820 0.025 0.000 2.287 152 A HA 0.417 4.736 4.320 -0.003 0.000 0.273 152 A C 0.026 177.626 177.584 0.027 0.000 1.091 152 A CA -0.384 51.670 52.037 0.027 0.000 0.817 152 A CB 0.099 19.122 19.000 0.039 0.000 1.069 152 A HN 0.344 nan 8.150 nan 0.000 0.492 153 D N 1.179 121.588 120.400 0.015 0.000 2.450 153 D HA -0.041 4.598 4.640 -0.003 0.000 0.247 153 D C 1.172 177.481 176.300 0.016 0.000 1.162 153 D CA 0.198 54.197 54.000 -0.002 0.000 0.879 153 D CB 1.153 41.933 40.800 -0.035 0.000 1.163 153 D HN 0.201 nan 8.370 nan 0.000 0.472 154 V N 5.794 125.729 119.914 0.036 0.000 2.594 154 V HA -0.206 3.913 4.120 -0.003 0.000 0.253 154 V C 2.390 178.548 176.094 0.107 0.000 1.069 154 V CA 1.606 63.966 62.300 0.099 0.000 1.082 154 V CB -0.262 31.644 31.823 0.138 0.000 0.680 154 V HN 0.544 nan 8.190 nan 0.000 0.469 155 R N -0.970 119.503 120.500 -0.046 0.000 2.073 155 R HA -0.080 4.259 4.340 -0.003 0.000 0.229 155 R C 2.328 178.563 176.300 -0.108 0.000 1.120 155 R CA 1.388 57.394 56.100 -0.157 0.000 0.967 155 R CB -0.275 29.746 30.300 -0.465 0.000 0.862 155 R HN 0.486 nan 8.270 nan 0.000 0.436 156 Q N -0.082 119.671 119.800 -0.078 0.000 2.245 156 Q HA -0.042 4.297 4.340 -0.003 0.000 0.201 156 Q C 2.026 178.057 176.000 0.050 0.000 0.955 156 Q CA 1.653 57.430 55.803 -0.045 0.000 0.870 156 Q CB 0.167 28.887 28.738 -0.030 0.000 0.945 156 Q HN 0.319 nan 8.270 nan 0.000 0.461 157 S N -1.489 114.277 115.700 0.110 0.000 2.486 157 S HA 0.072 4.541 4.470 -0.003 0.000 0.220 157 S C 1.374 176.176 174.600 0.337 0.000 1.011 157 S CA -0.064 58.258 58.200 0.205 0.000 0.921 157 S CB 0.072 63.361 63.200 0.147 0.000 0.785 157 S HN 0.285 nan 8.310 nan 0.000 0.517 158 F N 0.598 120.607 119.950 0.098 0.000 2.268 158 F HA 0.297 4.823 4.527 -0.002 0.000 0.262 158 F C 2.085 177.889 175.800 0.008 0.000 0.910 158 F CA 0.020 58.074 58.000 0.091 0.000 1.142 158 F CB -0.413 38.612 39.000 0.041 0.000 1.229 158 F HN 0.199 nan 8.300 nan 0.000 0.781 159 C N 1.681 120.971 119.300 -0.017 0.000 2.391 159 C HA -0.277 4.182 4.460 -0.003 0.000 0.276 159 C C 3.088 177.864 174.990 -0.357 0.000 1.217 159 C CA 1.366 60.262 59.018 -0.204 0.000 1.766 159 C CB -2.072 25.673 27.740 0.007 0.000 2.046 159 C HN 0.802 nan 8.230 nan 0.000 0.475 160 C N -0.511 118.588 119.300 -0.336 0.000 2.466 160 C HA 0.014 4.472 4.460 -0.003 0.000 0.283 160 C C 1.926 176.558 174.990 -0.597 0.000 1.472 160 C CA 0.571 59.339 59.018 -0.416 0.000 1.765 160 C CB -1.952 25.553 27.740 -0.392 0.000 1.724 160 C HN 0.695 nan 8.230 nan 0.000 0.560 161 H N -0.415 118.474 119.070 -0.302 0.000 2.755 161 H HA 0.327 4.882 4.556 -0.002 0.000 0.273 161 H C 0.044 175.099 175.328 -0.454 0.000 1.055 161 H CA 0.177 56.104 56.048 -0.202 0.000 1.191 161 H CB 0.464 30.214 29.762 -0.020 0.000 1.536 161 H HN 0.371 nan 8.280 nan 0.000 0.529 162 V N 4.281 123.782 119.914 -0.689 0.000 2.277 162 V HA 0.171 4.289 4.120 -0.003 0.000 0.269 162 V C 0.042 175.692 176.094 -0.740 0.000 1.036 162 V CA -0.461 61.440 62.300 -0.665 0.000 0.821 162 V CB 0.461 31.765 31.823 -0.867 0.000 1.052 162 V HN 0.336 nan 8.190 nan 0.000 0.462 163 H N 3.056 121.929 119.070 -0.328 0.000 2.737 163 H HA 0.560 5.114 4.556 -0.003 0.000 0.358 163 H C -0.934 174.086 175.328 -0.512 0.000 1.187 163 H CA -0.695 55.111 56.048 -0.404 0.000 1.221 163 H CB 1.889 31.246 29.762 -0.675 0.000 1.799 163 H HN 0.345 nan 8.280 nan 0.000 0.568 164 F N 0.376 120.255 119.950 -0.119 0.000 2.377 164 F HA 0.346 4.871 4.527 -0.003 0.000 0.328 164 F C -0.142 175.329 175.800 -0.548 0.000 1.094 164 F CA -0.219 57.684 58.000 -0.162 0.000 1.093 164 F CB 0.612 39.590 39.000 -0.038 0.000 1.214 164 F HN 0.260 nan 8.300 nan 0.000 0.518 165 F N -0.400 119.628 119.950 0.130 0.000 2.599 165 F HA 0.512 5.038 4.527 -0.002 0.000 0.311 165 F C 0.855 176.666 175.800 0.019 0.000 1.076 165 F CA -0.983 57.013 58.000 -0.006 0.000 0.937 165 F CB 1.577 40.521 39.000 -0.094 0.000 1.282 165 F HN 0.484 nan 8.300 nan 0.000 0.460 166 A N 0.913 123.838 122.820 0.175 0.000 1.978 166 A HA 0.105 4.423 4.320 -0.003 0.000 0.220 166 A C 0.700 178.340 177.584 0.094 0.000 1.170 166 A CA 1.867 53.961 52.037 0.095 0.000 0.636 166 A CB -0.551 18.493 19.000 0.074 0.000 0.810 166 A HN 0.825 nan 8.150 nan 0.000 0.448 167 S N -4.347 111.426 115.700 0.122 0.000 2.611 167 S HA 0.415 4.884 4.470 -0.003 0.000 0.268 167 S C 0.424 175.061 174.600 0.060 0.000 1.156 167 S CA -0.089 58.159 58.200 0.080 0.000 0.817 167 S CB 0.999 64.233 63.200 0.058 0.000 1.122 167 S HN 0.244 nan 8.310 nan 0.000 0.466 168 V N 1.422 121.360 119.914 0.039 0.000 2.295 168 V HA -0.007 4.111 4.120 -0.003 0.000 0.246 168 V C -0.940 175.149 176.094 -0.009 0.000 1.049 168 V CA 1.941 64.246 62.300 0.008 0.000 1.024 168 V CB -1.786 30.050 31.823 0.021 0.000 0.648 168 V HN 0.732 nan 8.190 nan 0.000 0.447 169 P HA -0.112 nan 4.420 nan 0.000 0.215 169 P C 1.856 179.169 177.300 0.021 0.000 1.153 169 P CA 1.663 64.774 63.100 0.017 0.000 0.853 169 P CB -0.219 31.497 31.700 0.027 0.000 0.788 170 T N -0.471 114.103 114.554 0.034 0.000 2.684 170 T HA -0.162 4.186 4.350 -0.003 0.000 0.267 170 T C 1.885 176.592 174.700 0.012 0.000 1.036 170 T CA 1.822 63.959 62.100 0.062 0.000 1.148 170 T CB -0.933 67.997 68.868 0.104 0.000 0.863 170 T HN 0.057 nan 8.240 nan 0.000 0.436 171 A N 1.351 124.077 122.820 -0.158 0.000 1.930 171 A HA -0.091 4.227 4.320 -0.003 0.000 0.217 171 A C 2.192 179.651 177.584 -0.207 0.000 1.175 171 A CA 1.435 53.114 52.037 -0.597 0.000 0.627 171 A CB -0.452 18.033 19.000 -0.858 0.000 0.815 171 A HN 0.556 nan 8.150 nan 0.000 0.443 172 E N -0.552 119.599 120.200 -0.082 0.000 2.106 172 E HA -0.205 4.143 4.350 -0.003 0.000 0.192 172 E C 1.636 178.265 176.600 0.048 0.000 0.984 172 E CA 1.097 57.496 56.400 -0.003 0.000 0.806 172 E CB -0.167 29.532 29.700 -0.001 0.000 0.750 172 E HN 0.620 nan 8.360 nan 0.000 0.458 173 D N 0.133 120.571 120.400 0.063 0.000 2.097 173 D HA -0.186 4.452 4.640 -0.003 0.000 0.195 173 D C 1.560 177.949 176.300 0.148 0.000 0.989 173 D CA 1.013 55.066 54.000 0.088 0.000 0.827 173 D CB -0.234 40.620 40.800 0.090 0.000 0.966 173 D HN 0.240 nan 8.370 nan 0.000 0.456 174 W N 1.326 122.617 121.300 -0.015 0.000 2.335 174 W HA -0.208 4.449 4.660 -0.005 0.000 0.311 174 W C 2.185 178.782 176.519 0.130 0.000 1.213 174 W CA 2.603 59.986 57.345 0.063 0.000 1.274 174 W CB -0.464 29.011 29.460 0.024 0.000 1.148 174 W HN 0.021 nan 8.180 nan 0.000 0.498 175 A N 0.171 123.111 122.820 0.200 0.000 2.015 175 A HA -0.192 4.127 4.320 -0.003 0.000 0.219 175 A C 2.054 179.609 177.584 -0.050 0.000 1.163 175 A CA 2.191 54.223 52.037 -0.009 0.000 0.646 175 A CB -1.470 17.604 19.000 0.122 0.000 0.806 175 A HN 0.440 nan 8.150 nan 0.000 0.448 176 S N -0.624 115.066 115.700 -0.016 0.000 2.442 176 S HA -0.068 4.400 4.470 -0.003 0.000 0.236 176 S C 1.208 175.760 174.600 -0.080 0.000 1.007 176 S CA 1.166 59.347 58.200 -0.032 0.000 0.965 176 S CB -0.102 63.091 63.200 -0.011 0.000 0.773 176 S HN 0.361 nan 8.310 nan 0.000 0.504 177 K N 0.896 121.216 120.400 -0.135 0.000 2.437 177 K HA 0.246 4.565 4.320 -0.003 0.000 0.205 177 K C -0.661 175.661 176.600 -0.464 0.000 1.026 177 K CA 0.100 56.237 56.287 -0.251 0.000 1.153 177 K CB -0.146 32.196 32.500 -0.264 0.000 0.863 177 K HN 0.578 nan 8.250 nan 0.000 0.502 178 H N 0.268 119.142 119.070 -0.327 0.000 2.535 178 H HA 0.200 4.755 4.556 -0.003 0.000 0.232 178 H C -0.417 174.792 175.328 -0.198 0.000 1.405 178 H CA -0.342 55.504 56.048 -0.337 0.000 1.224 178 H CB 0.438 29.838 29.762 -0.603 0.000 1.763 178 H HN 0.042 nan 8.280 nan 0.000 0.529 179 Q N -0.577 119.174 119.800 -0.081 0.000 2.471 179 Q HA 0.346 4.685 4.340 -0.003 0.000 0.223 179 Q C 1.249 177.223 176.000 -0.043 0.000 1.045 179 Q CA 0.438 56.210 55.803 -0.051 0.000 0.956 179 Q CB 0.770 29.475 28.738 -0.055 0.000 1.249 179 Q HN 0.607 nan 8.270 nan 0.000 0.549 180 G N -0.373 108.408 108.800 -0.032 0.000 2.257 180 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.267 180 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.267 180 G C -0.150 174.727 174.900 -0.038 0.000 0.984 180 G CA 0.101 45.183 45.100 -0.030 0.000 0.626 180 G HN 0.363 nan 8.290 nan 0.000 0.540 181 L N 1.600 122.794 121.223 -0.047 0.000 2.515 181 L HA 0.439 4.778 4.340 -0.003 0.000 0.281 181 L C 0.794 177.644 176.870 -0.033 0.000 1.131 181 L CA -0.177 54.613 54.840 -0.082 0.000 0.905 181 L CB 0.658 42.661 42.059 -0.094 0.000 1.246 181 L HN 0.388 nan 8.230 nan 0.000 0.463 182 E N 3.460 123.643 120.200 -0.028 0.000 2.498 182 E HA 0.278 4.626 4.350 -0.003 0.000 0.252 182 E C 1.217 177.837 176.600 0.034 0.000 1.025 182 E CA 0.898 57.297 56.400 -0.002 0.000 0.938 182 E CB 0.013 29.707 29.700 -0.009 0.000 0.947 182 E HN 0.708 nan 8.360 nan 0.000 0.478 183 G N 3.866 112.694 108.800 0.048 0.000 2.160 183 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.251 183 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.251 183 G C -0.027 175.007 174.900 0.223 0.000 1.008 183 G CA 0.117 45.286 45.100 0.116 0.000 0.724 183 G HN 0.625 nan 8.290 nan 0.000 0.514 184 L N 0.683 121.986 121.223 0.135 0.000 2.513 184 L HA 0.589 4.928 4.340 -0.003 0.000 0.272 184 L C 0.439 177.388 176.870 0.131 0.000 1.187 184 L CA 0.812 55.731 54.840 0.132 0.000 0.895 184 L CB 0.444 42.553 42.059 0.083 0.000 1.147 184 L HN 1.191 nan 8.230 nan 0.000 0.483 185 A N 5.997 128.884 122.820 0.112 0.000 2.549 185 A HA 0.750 5.068 4.320 -0.003 0.000 0.297 185 A C -1.345 176.247 177.584 0.013 0.000 1.061 185 A CA -0.666 51.405 52.037 0.056 0.000 0.690 185 A CB 1.162 20.181 19.000 0.031 0.000 1.287 185 A HN 0.490 nan 8.150 nan 0.000 0.402 186 I N 2.425 122.994 120.570 -0.002 0.000 2.377 186 I HA 0.569 4.737 4.170 -0.003 0.000 0.293 186 I C 0.083 176.186 176.117 -0.024 0.000 0.987 186 I CA -0.526 60.754 61.300 -0.033 0.000 1.185 186 I CB 1.012 38.972 38.000 -0.066 0.000 1.341 186 I HN 0.633 nan 8.210 nan 0.000 0.455 187 V N 2.735 122.638 119.914 -0.018 0.000 3.102 187 V HA 0.755 4.873 4.120 -0.003 0.000 0.312 187 V C 0.204 176.324 176.094 0.042 0.000 1.135 187 V CA -0.882 61.421 62.300 0.005 0.000 1.022 187 V CB 1.560 33.374 31.823 -0.016 0.000 1.056 187 V HN 0.819 nan 8.190 nan 0.000 0.436 188 S N 0.934 116.675 115.700 0.068 0.000 2.584 188 S HA 0.225 4.694 4.470 -0.003 0.000 0.270 188 S C 1.049 175.708 174.600 0.098 0.000 1.346 188 S CA 0.376 58.635 58.200 0.099 0.000 1.018 188 S CB 1.372 64.659 63.200 0.146 0.000 0.899 188 S HN 1.607 nan 8.310 nan 0.000 0.542 189 V N 1.933 121.885 119.914 0.064 0.000 2.594 189 V HA -0.172 3.946 4.120 -0.003 0.000 0.253 189 V C 2.279 178.376 176.094 0.005 0.000 1.069 189 V CA 1.944 64.268 62.300 0.040 0.000 1.082 189 V CB -1.222 30.585 31.823 -0.026 0.000 0.680 189 V HN 0.954 nan 8.190 nan 0.000 0.469 190 H N -0.226 118.907 119.070 0.105 0.000 2.357 190 H HA -0.151 4.403 4.556 -0.002 0.000 0.301 190 H C 2.286 177.708 175.328 0.157 0.000 1.082 190 H CA 2.008 58.129 56.048 0.122 0.000 1.342 190 H CB -0.060 29.744 29.762 0.071 0.000 1.389 190 H HN 0.625 nan 8.280 nan 0.000 0.511 191 E N 0.858 121.189 120.200 0.220 0.000 2.106 191 E HA -0.089 4.260 4.350 -0.003 0.000 0.192 191 E C 2.369 179.032 176.600 0.105 0.000 0.984 191 E CA 0.787 57.270 56.400 0.139 0.000 0.806 191 E CB 0.067 29.819 29.700 0.086 0.000 0.750 191 E HN 0.363 nan 8.360 nan 0.000 0.458 192 A N 0.484 123.363 122.820 0.099 0.000 1.933 192 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 192 A C 1.963 179.608 177.584 0.101 0.000 1.175 192 A CA 1.141 53.214 52.037 0.059 0.000 0.628 192 A CB -0.810 18.216 19.000 0.043 0.000 0.814 192 A HN 0.515 nan 8.150 nan 0.000 0.444 193 F N 1.151 121.121 119.950 0.033 0.000 2.146 193 F HA 0.008 4.533 4.527 -0.003 0.000 0.298 193 F C 2.270 178.107 175.800 0.062 0.000 1.096 193 F CA 1.411 59.438 58.000 0.045 0.000 1.275 193 F CB -0.618 38.412 39.000 0.050 0.000 1.008 193 F HN 0.200 nan 8.300 nan 0.000 0.480 194 G N 0.546 109.404 108.800 0.096 0.000 2.422 194 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.218 194 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.218 194 G C 1.585 176.464 174.900 -0.036 0.000 1.146 194 G CA 0.928 46.034 45.100 0.011 0.000 0.769 194 G HN 0.439 nan 8.290 nan 0.000 0.547 195 L N 1.718 122.935 121.223 -0.009 0.000 2.017 195 L HA 0.126 4.464 4.340 -0.003 0.000 0.208 195 L C 2.731 179.599 176.870 -0.004 0.000 1.073 195 L CA 2.540 57.382 54.840 0.003 0.000 0.745 195 L CB -1.154 40.896 42.059 -0.014 0.000 0.894 195 L HN 0.141 nan 8.230 nan 0.000 0.432 196 G N -1.343 107.404 108.800 -0.087 0.000 2.442 196 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.219 196 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.219 196 G C 1.469 176.328 174.900 -0.069 0.000 1.141 196 G CA 0.878 45.922 45.100 -0.094 0.000 0.763 196 G HN 0.591 nan 8.290 nan 0.000 0.554 197 Q N -0.259 119.402 119.800 -0.231 0.000 2.050 197 Q HA -0.092 4.246 4.340 -0.003 0.000 0.202 197 Q C 2.594 178.582 176.000 -0.021 0.000 0.980 197 Q CA 1.191 56.887 55.803 -0.179 0.000 0.840 197 Q CB -0.086 28.508 28.738 -0.239 0.000 0.898 197 Q HN 0.387 nan 8.270 nan 0.000 0.424 198 E N 0.319 120.544 120.200 0.040 0.000 2.072 198 E HA -0.166 4.183 4.350 -0.003 0.000 0.191 198 E C 1.707 178.454 176.600 0.245 0.000 0.985 198 E CA 0.709 57.191 56.400 0.135 0.000 0.801 198 E CB -0.343 29.453 29.700 0.161 0.000 0.750 198 E HN 0.296 nan 8.360 nan 0.000 0.452 199 F N 2.834 122.822 119.950 0.064 0.000 2.095 199 F HA -0.221 4.305 4.527 -0.002 0.000 0.298 199 F C 1.842 177.679 175.800 0.061 0.000 1.104 199 F CA 1.524 59.557 58.000 0.056 0.000 1.232 199 F CB -0.238 38.757 39.000 -0.009 0.000 0.987 199 F HN -0.045 nan 8.300 nan 0.000 0.475 200 N N 0.505 119.243 118.700 0.063 0.000 2.120 200 N HA -0.193 4.546 4.740 -0.003 0.000 0.188 200 N C 2.081 177.525 175.510 -0.110 0.000 1.024 200 N CA 1.276 54.297 53.050 -0.049 0.000 0.852 200 N CB -0.567 37.944 38.487 0.041 0.000 1.003 200 N HN 0.369 nan 8.380 nan 0.000 0.424 201 R N -0.028 120.425 120.500 -0.079 0.000 2.081 201 R HA -0.109 4.229 4.340 -0.003 0.000 0.235 201 R C 1.714 177.894 176.300 -0.201 0.000 1.131 201 R CA 1.504 57.521 56.100 -0.138 0.000 0.960 201 R CB -0.164 30.037 30.300 -0.165 0.000 0.856 201 R HN 0.392 nan 8.270 nan 0.000 0.436 202 H N -0.447 118.532 119.070 -0.153 0.000 2.395 202 H HA -0.100 4.455 4.556 -0.002 0.000 0.299 202 H C 1.722 176.916 175.328 -0.224 0.000 1.070 202 H CA 1.451 57.401 56.048 -0.164 0.000 1.356 202 H CB 0.054 29.721 29.762 -0.158 0.000 1.401 202 H HN 0.124 nan 8.280 nan 0.000 0.524 203 L N 0.298 121.373 121.223 -0.248 0.000 2.027 203 L HA -0.098 4.241 4.340 -0.003 0.000 0.206 203 L C 1.715 178.495 176.870 -0.150 0.000 1.074 203 L CA 1.459 56.121 54.840 -0.298 0.000 0.745 203 L CB -0.433 41.307 42.059 -0.531 0.000 0.898 203 L HN 0.251 nan 8.230 nan 0.000 0.433 204 L N -1.032 120.114 121.223 -0.127 0.000 2.201 204 L HA -0.178 4.160 4.340 -0.003 0.000 0.212 204 L C 2.513 179.345 176.870 -0.064 0.000 1.105 204 L CA 0.910 55.703 54.840 -0.079 0.000 0.775 204 L CB -0.549 41.471 42.059 -0.066 0.000 0.913 204 L HN 0.400 nan 8.230 nan 0.000 0.440 205 Q N -0.456 119.298 119.800 -0.075 0.000 2.291 205 Q HA -0.151 4.187 4.340 -0.003 0.000 0.205 205 Q C 1.989 177.968 176.000 -0.035 0.000 0.970 205 Q CA 1.809 57.577 55.803 -0.059 0.000 0.876 205 Q CB -0.086 28.604 28.738 -0.079 0.000 0.935 205 Q HN 0.593 nan 8.270 nan 0.000 0.455 206 T N -2.559 111.975 114.554 -0.034 0.000 3.129 206 T HA 0.177 4.525 4.350 -0.003 0.000 0.251 206 T C 0.723 175.423 174.700 -0.001 0.000 1.117 206 T CA -0.114 61.977 62.100 -0.015 0.000 1.034 206 T CB 0.059 68.918 68.868 -0.015 0.000 0.968 206 T HN -0.004 nan 8.240 nan 0.000 0.526 207 M N 2.672 122.268 119.600 -0.008 0.000 2.247 207 M HA 0.346 4.824 4.480 -0.003 0.000 0.326 207 M C 1.111 177.423 176.300 0.020 0.000 1.134 207 M CA -0.647 54.659 55.300 0.009 0.000 1.136 207 M CB 1.170 33.766 32.600 -0.008 0.000 1.454 207 M HN 0.368 nan 8.290 nan 0.000 0.467 208 S N 0.000 115.726 115.700 0.043 0.000 2.498 208 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 208 S CA 0.000 58.228 58.200 0.046 0.000 1.107 208 S CB 0.000 63.249 63.200 0.082 0.000 0.593 208 S HN 0.000 nan 8.310 nan 0.000 0.517