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 3btl_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEQSKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.523 175.510 0.021 0.000 1.280 2 N CA 0.000 53.062 53.050 0.019 0.000 0.885 2 N CB 0.000 38.502 38.487 0.024 0.000 1.341 3 L N 0.512 121.747 121.223 0.021 0.000 2.406 3 L HA 0.267 4.607 4.340 -0.000 0.000 0.228 3 L C 1.472 178.360 176.870 0.031 0.000 1.081 3 L CA 0.397 55.252 54.840 0.024 0.000 1.089 3 L CB -0.752 41.314 42.059 0.011 0.000 2.191 3 L HN 0.603 nan 8.230 nan 0.000 0.520 4 K N 0.569 120.969 120.400 -0.000 0.000 2.362 4 K HA -0.088 4.232 4.320 -0.000 0.000 0.200 4 K C 0.245 176.868 176.600 0.038 0.000 1.046 4 K CA 1.217 57.477 56.287 -0.046 0.000 0.952 4 K CB 0.242 32.690 32.500 -0.087 0.000 0.753 4 K HN 0.282 nan 8.250 nan 0.000 0.466 5 D N -0.663 119.773 120.400 0.060 0.000 2.431 5 D HA 0.060 4.700 4.640 -0.000 0.000 0.213 5 D C 1.023 177.374 176.300 0.085 0.000 1.130 5 D CA 0.157 54.208 54.000 0.085 0.000 0.834 5 D CB 0.699 41.534 40.800 0.059 0.000 0.985 5 D HN -0.041 nan 8.370 nan 0.000 0.504 6 K N 0.029 120.477 120.400 0.080 0.000 2.313 6 K HA 0.201 4.521 4.320 -0.000 0.000 0.197 6 K C 1.730 178.380 176.600 0.083 0.000 1.061 6 K CA 0.119 56.447 56.287 0.068 0.000 0.980 6 K CB 0.400 32.930 32.500 0.049 0.000 0.888 6 K HN -0.078 nan 8.250 nan 0.000 0.502 7 I N 1.148 121.792 120.570 0.122 0.000 2.090 7 I HA -0.238 3.931 4.170 -0.000 0.000 0.236 7 I C 1.993 178.194 176.117 0.140 0.000 1.064 7 I CA 1.371 62.760 61.300 0.149 0.000 1.324 7 I CB -1.019 37.143 38.000 0.269 0.000 1.044 7 I HN 0.113 nan 8.210 nan 0.000 0.399 8 L N 0.679 122.034 121.223 0.219 0.000 2.103 8 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 8 L C 2.607 179.529 176.870 0.088 0.000 1.080 8 L CA 1.756 56.690 54.840 0.157 0.000 0.764 8 L CB -1.193 40.986 42.059 0.200 0.000 0.890 8 L HN 0.367 nan 8.230 nan 0.000 0.435 9 G N -0.806 108.043 108.800 0.082 0.000 2.421 9 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 9 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 9 G C 1.541 176.465 174.900 0.040 0.000 1.171 9 G CA 0.923 46.060 45.100 0.061 0.000 0.775 9 G HN 0.225 nan 8.290 nan 0.000 0.543 10 V N 1.569 121.497 119.914 0.024 0.000 2.323 10 V HA -0.051 4.069 4.120 -0.000 0.000 0.244 10 V C 3.301 179.357 176.094 -0.063 0.000 1.041 10 V CA 1.821 64.115 62.300 -0.010 0.000 1.025 10 V CB -1.000 30.815 31.823 -0.013 0.000 0.656 10 V HN 0.476 nan 8.190 nan 0.000 0.451 11 A N 0.617 123.381 122.820 -0.093 0.000 1.849 11 A HA -0.350 3.969 4.320 -0.000 0.000 0.217 11 A C 2.335 179.820 177.584 -0.166 0.000 1.202 11 A CA 2.705 54.584 52.037 -0.263 0.000 0.629 11 A CB -0.757 18.131 19.000 -0.187 0.000 0.834 11 A HN 0.542 nan 8.150 nan 0.000 0.447 12 K N -0.839 119.598 120.400 0.061 0.000 2.059 12 K HA -0.277 4.043 4.320 -0.000 0.000 0.212 12 K C 2.072 178.755 176.600 0.138 0.000 1.050 12 K CA 1.970 58.362 56.287 0.175 0.000 0.927 12 K CB -0.206 32.361 32.500 0.111 0.000 0.714 12 K HN 0.474 nan 8.250 nan 0.000 0.447 13 E N 0.599 120.837 120.200 0.063 0.000 2.058 13 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 13 E C 2.060 178.687 176.600 0.045 0.000 0.997 13 E CA 1.233 57.665 56.400 0.054 0.000 0.801 13 E CB -0.068 29.651 29.700 0.031 0.000 0.746 13 E HN 0.267 nan 8.360 nan 0.000 0.450 14 L N -0.261 120.949 121.223 -0.021 0.000 2.072 14 L HA -0.055 4.285 4.340 -0.000 0.000 0.205 14 L C 2.391 179.299 176.870 0.063 0.000 1.079 14 L CA 1.225 56.040 54.840 -0.041 0.000 0.752 14 L CB -0.946 41.016 42.059 -0.162 0.000 0.906 14 L HN 0.145 nan 8.230 nan 0.000 0.436 15 F N -0.570 119.432 119.950 0.086 0.000 2.095 15 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 15 F C 2.364 178.229 175.800 0.108 0.000 1.104 15 F CA 0.909 58.992 58.000 0.138 0.000 1.232 15 F CB -0.206 38.949 39.000 0.257 0.000 0.987 15 F HN 0.010 nan 8.300 nan 0.000 0.475 16 I N -0.325 120.412 120.570 0.278 0.000 2.113 16 I HA -0.302 3.868 4.170 -0.000 0.000 0.238 16 I C 2.601 178.787 176.117 0.116 0.000 1.070 16 I CA 1.198 62.591 61.300 0.154 0.000 1.332 16 I CB -0.572 37.493 38.000 0.110 0.000 1.044 16 I HN 0.044 nan 8.210 nan 0.000 0.402 17 K N 1.306 121.766 120.400 0.100 0.000 1.965 17 K HA -0.199 4.121 4.320 -0.000 0.000 0.218 17 K C 1.855 178.500 176.600 0.074 0.000 1.048 17 K CA 2.003 58.334 56.287 0.074 0.000 0.960 17 K CB -0.372 32.160 32.500 0.054 0.000 0.732 17 K HN 0.310 nan 8.250 nan 0.000 0.444 18 N N -0.236 118.509 118.700 0.075 0.000 2.085 18 N HA -0.021 4.719 4.740 -0.000 0.000 0.191 18 N C 1.138 176.708 175.510 0.099 0.000 1.058 18 N CA 1.518 54.610 53.050 0.070 0.000 0.849 18 N CB -0.276 38.240 38.487 0.049 0.000 1.038 18 N HN 0.450 nan 8.380 nan 0.000 0.434 19 G N -1.592 107.299 108.800 0.152 0.000 2.356 19 G HA2 0.032 3.992 3.960 -0.000 0.000 0.300 19 G HA3 0.032 3.992 3.960 -0.000 0.000 0.300 19 G C -0.261 174.804 174.900 0.275 0.000 1.331 19 G CA -0.236 44.975 45.100 0.186 0.000 0.905 19 G HN 0.159 nan 8.290 nan 0.000 0.587 20 Y N 1.077 121.425 120.300 0.081 0.000 2.062 20 Y HA -0.120 4.430 4.550 -0.000 0.000 0.272 20 Y C 2.859 178.832 175.900 0.121 0.000 1.117 20 Y CA 2.778 60.891 58.100 0.020 0.000 1.095 20 Y CB -0.327 37.980 38.460 -0.255 0.000 0.985 20 Y HN 0.514 nan 8.280 nan 0.000 0.479 21 N N 0.562 119.257 118.700 -0.007 0.000 2.149 21 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 21 N C 1.973 177.452 175.510 -0.051 0.000 1.019 21 N CA 1.325 54.327 53.050 -0.080 0.000 0.857 21 N CB -0.742 37.765 38.487 0.032 0.000 0.997 21 N HN 0.500 nan 8.380 nan 0.000 0.426 22 A N 0.846 123.673 122.820 0.012 0.000 1.958 22 A HA -0.131 4.188 4.320 -0.000 0.000 0.221 22 A C 1.438 179.014 177.584 -0.012 0.000 1.178 22 A CA 1.869 53.914 52.037 0.014 0.000 0.642 22 A CB -0.889 18.139 19.000 0.047 0.000 0.816 22 A HN 0.510 nan 8.150 nan 0.000 0.453 23 T N -3.433 111.108 114.554 -0.022 0.000 2.824 23 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 23 T C -0.396 174.233 174.700 -0.119 0.000 0.995 23 T CA 0.052 62.104 62.100 -0.080 0.000 1.009 23 T CB 1.657 70.436 68.868 -0.149 0.000 0.955 23 T HN 0.200 nan 8.240 nan 0.000 0.452 24 T N 0.528 115.019 114.554 -0.106 0.000 2.926 24 T HA 0.459 4.809 4.350 -0.000 0.000 0.289 24 T C 1.668 176.323 174.700 -0.074 0.000 1.054 24 T CA 0.045 62.092 62.100 -0.088 0.000 1.015 24 T CB 1.233 70.068 68.868 -0.055 0.000 1.167 24 T HN 0.902 nan 8.240 nan 0.000 0.526 25 T N -0.256 114.276 114.554 -0.036 0.000 2.969 25 T HA 0.019 4.369 4.350 -0.000 0.000 0.271 25 T C 1.871 176.566 174.700 -0.007 0.000 1.127 25 T CA 1.351 63.446 62.100 -0.009 0.000 1.102 25 T CB -0.636 68.250 68.868 0.030 0.000 0.855 25 T HN 0.672 nan 8.240 nan 0.000 0.536 26 G N 1.517 110.307 108.800 -0.017 0.000 2.417 26 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.212 26 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.212 26 G C 1.429 176.317 174.900 -0.020 0.000 1.187 26 G CA 0.345 45.439 45.100 -0.011 0.000 0.804 26 G HN 0.579 nan 8.290 nan 0.000 0.534 27 E N 0.392 120.570 120.200 -0.037 0.000 2.058 27 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 27 E C 2.532 179.102 176.600 -0.051 0.000 0.997 27 E CA 0.917 57.291 56.400 -0.045 0.000 0.801 27 E CB -0.156 29.507 29.700 -0.061 0.000 0.746 27 E HN 0.261 nan 8.360 nan 0.000 0.450 28 I N 1.061 121.585 120.570 -0.076 0.000 2.113 28 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 28 I C 2.475 178.578 176.117 -0.023 0.000 1.064 28 I CA 1.263 62.518 61.300 -0.076 0.000 1.320 28 I CB -1.304 36.637 38.000 -0.098 0.000 1.028 28 I HN 0.029 nan 8.210 nan 0.000 0.406 29 V N 1.003 120.915 119.914 -0.003 0.000 2.223 29 V HA -0.286 3.834 4.120 -0.000 0.000 0.244 29 V C 2.631 178.731 176.094 0.009 0.000 1.045 29 V CA 2.128 64.439 62.300 0.017 0.000 1.000 29 V CB -0.815 31.025 31.823 0.027 0.000 0.635 29 V HN 0.412 nan 8.190 nan 0.000 0.445 30 K N -0.363 120.038 120.400 0.002 0.000 2.173 30 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 30 K C 1.893 178.492 176.600 -0.001 0.000 1.046 30 K CA 1.863 58.151 56.287 0.001 0.000 0.929 30 K CB -0.201 32.297 32.500 -0.003 0.000 0.720 30 K HN 0.346 nan 8.250 nan 0.000 0.453 31 L N 0.059 121.278 121.223 -0.006 0.000 2.591 31 L HA 0.094 4.434 4.340 -0.000 0.000 0.228 31 L C 1.424 178.295 176.870 0.002 0.000 1.133 31 L CA 0.825 55.662 54.840 -0.006 0.000 0.880 31 L CB 0.350 42.400 42.059 -0.016 0.000 1.033 31 L HN 0.027 nan 8.230 nan 0.000 0.450 32 S N -0.959 114.746 115.700 0.008 0.000 2.578 32 S HA 0.190 4.659 4.470 -0.000 0.000 0.231 32 S C 0.241 174.852 174.600 0.019 0.000 0.994 32 S CA -0.257 57.953 58.200 0.018 0.000 0.956 32 S CB -0.310 62.907 63.200 0.029 0.000 0.870 32 S HN 0.413 nan 8.310 nan 0.000 0.494 33 E N 1.091 121.300 120.200 0.014 0.000 2.230 33 E HA -0.109 4.241 4.350 -0.000 0.000 0.206 33 E C -0.221 176.389 176.600 0.017 0.000 1.309 33 E CA 0.744 57.153 56.400 0.014 0.000 0.697 33 E CB -1.805 27.902 29.700 0.012 0.000 1.146 33 E HN 0.396 nan 8.360 nan 0.000 0.363 34 S N -1.460 114.252 115.700 0.020 0.000 3.132 34 S HA 0.798 5.268 4.470 -0.000 0.000 0.322 34 S C -0.415 174.198 174.600 0.023 0.000 1.124 34 S CA -0.181 58.034 58.200 0.024 0.000 0.906 34 S CB 2.144 65.365 63.200 0.036 0.000 1.349 34 S HN 0.147 nan 8.310 nan 0.000 0.686 35 S N -0.125 115.592 115.700 0.029 0.000 2.667 35 S HA 0.388 4.858 4.470 -0.000 0.000 0.292 35 S C 0.567 175.191 174.600 0.041 0.000 1.126 35 S CA -0.680 57.536 58.200 0.027 0.000 0.881 35 S CB 1.007 64.219 63.200 0.020 0.000 1.132 35 S HN 0.661 nan 8.310 nan 0.000 0.492 36 K N 1.290 121.712 120.400 0.038 0.000 2.057 36 K HA -0.010 4.309 4.320 -0.000 0.000 0.207 36 K C 1.897 178.537 176.600 0.066 0.000 1.049 36 K CA 1.911 58.228 56.287 0.051 0.000 0.931 36 K CB -1.480 31.045 32.500 0.041 0.000 0.714 36 K HN 0.668 nan 8.250 nan 0.000 0.440 37 G N 1.821 110.649 108.800 0.047 0.000 2.462 37 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 37 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 37 G C 1.115 176.062 174.900 0.079 0.000 1.121 37 G CA 0.822 45.951 45.100 0.048 0.000 0.758 37 G HN 0.398 nan 8.290 nan 0.000 0.559 38 N N -0.349 118.394 118.700 0.072 0.000 2.493 38 N HA -0.056 4.684 4.740 -0.000 0.000 0.191 38 N C 0.032 175.616 175.510 0.123 0.000 1.041 38 N CA 0.669 53.766 53.050 0.078 0.000 0.904 38 N CB 0.001 38.529 38.487 0.069 0.000 0.948 38 N HN 0.174 nan 8.380 nan 0.000 0.446 39 L N -0.532 120.792 121.223 0.169 0.000 2.349 39 L HA 0.295 4.635 4.340 -0.000 0.000 0.278 39 L C -0.106 176.946 176.870 0.304 0.000 0.996 39 L CA -0.302 54.679 54.840 0.235 0.000 0.825 39 L CB 0.976 43.184 42.059 0.248 0.000 1.243 39 L HN 0.080 nan 8.230 nan 0.000 0.412 40 Y N 3.391 123.777 120.300 0.143 0.000 3.078 40 Y HA -0.095 4.455 4.550 -0.000 0.000 0.146 40 Y C 1.426 177.419 175.900 0.156 0.000 0.993 40 Y CA 0.108 58.287 58.100 0.132 0.000 1.845 40 Y CB -0.139 38.385 38.460 0.106 0.000 1.319 40 Y HN 0.302 nan 8.280 nan 0.000 0.262 41 Y N 1.258 121.487 120.300 -0.118 0.000 2.070 41 Y HA -0.121 4.429 4.550 -0.000 0.000 0.279 41 Y C 2.463 178.340 175.900 -0.039 0.000 1.134 41 Y CA 2.875 60.852 58.100 -0.205 0.000 1.113 41 Y CB -0.700 37.690 38.460 -0.117 0.000 0.981 41 Y HN 0.431 nan 8.280 nan 0.000 0.487 42 H N -2.218 116.826 119.070 -0.042 0.000 2.316 42 H HA 0.134 4.690 4.556 -0.000 0.000 0.314 42 H C 0.198 175.611 175.328 0.140 0.000 1.057 42 H CA 0.199 56.188 56.048 -0.097 0.000 1.402 42 H CB -0.208 29.440 29.762 -0.189 0.000 1.443 42 H HN 0.060 nan 8.280 nan 0.000 0.559 43 F N 2.402 122.447 119.950 0.158 0.000 2.541 43 F HA 0.075 4.602 4.527 -0.000 0.000 0.351 43 F C 0.769 176.616 175.800 0.079 0.000 1.209 43 F CA -1.013 57.046 58.000 0.098 0.000 1.277 43 F CB 0.611 39.679 39.000 0.113 0.000 1.632 43 F HN 0.080 nan 8.300 nan 0.000 0.619 44 K N 0.716 121.240 120.400 0.208 0.000 1.978 44 K HA -0.076 4.244 4.320 -0.000 0.000 0.221 44 K C 1.241 177.928 176.600 0.146 0.000 1.036 44 K CA 0.913 57.272 56.287 0.120 0.000 0.996 44 K CB -0.421 32.098 32.500 0.031 0.000 0.755 44 K HN 0.343 nan 8.250 nan 0.000 0.445 45 T N -0.200 114.422 114.554 0.113 0.000 2.874 45 T HA 0.088 4.438 4.350 -0.000 0.000 0.281 45 T C 1.133 175.902 174.700 0.116 0.000 0.994 45 T CA -0.405 61.765 62.100 0.117 0.000 1.015 45 T CB 0.809 69.742 68.868 0.109 0.000 1.028 45 T HN 0.319 nan 8.240 nan 0.000 0.523 46 K N 1.071 121.553 120.400 0.138 0.000 2.057 46 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 46 K C 1.903 178.636 176.600 0.221 0.000 1.049 46 K CA 2.186 58.573 56.287 0.166 0.000 0.931 46 K CB -0.217 32.378 32.500 0.159 0.000 0.714 46 K HN 0.851 nan 8.250 nan 0.000 0.440 47 E N -0.221 120.095 120.200 0.193 0.000 2.338 47 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 47 E C 1.579 178.197 176.600 0.030 0.000 1.007 47 E CA 1.346 57.822 56.400 0.128 0.000 0.849 47 E CB -0.109 29.509 29.700 -0.137 0.000 0.774 47 E HN 0.274 nan 8.360 nan 0.000 0.506 48 N N 0.077 118.791 118.700 0.024 0.000 2.251 48 N HA -0.055 4.684 4.740 -0.000 0.000 0.181 48 N C 1.540 176.974 175.510 -0.127 0.000 1.019 48 N CA 0.701 53.733 53.050 -0.030 0.000 0.862 48 N CB -0.062 38.436 38.487 0.019 0.000 0.992 48 N HN 0.276 nan 8.380 nan 0.000 0.429 49 L N -0.273 120.846 121.223 -0.174 0.000 2.131 49 L HA 0.050 4.390 4.340 -0.000 0.000 0.210 49 L C 1.777 178.540 176.870 -0.180 0.000 1.092 49 L CA 1.507 56.064 54.840 -0.472 0.000 0.759 49 L CB -0.848 40.987 42.059 -0.373 0.000 0.903 49 L HN 0.208 nan 8.230 nan 0.000 0.435 50 F N -0.831 119.029 119.950 -0.151 0.000 2.118 50 F HA -0.105 4.422 4.527 -0.000 0.000 0.293 50 F C 2.021 177.574 175.800 -0.411 0.000 1.102 50 F CA 1.090 58.916 58.000 -0.291 0.000 1.247 50 F CB -0.145 38.547 39.000 -0.512 0.000 1.017 50 F HN 0.058 nan 8.300 nan 0.000 0.475 51 L N 0.809 121.780 121.223 -0.419 0.000 2.349 51 L HA -0.177 4.163 4.340 -0.000 0.000 0.220 51 L C 2.007 178.679 176.870 -0.330 0.000 1.130 51 L CA 1.446 56.022 54.840 -0.439 0.000 0.791 51 L CB -0.942 40.964 42.059 -0.256 0.000 0.918 51 L HN 0.233 nan 8.230 nan 0.000 0.444 52 E N -0.142 119.884 120.200 -0.289 0.000 2.014 52 E HA -0.106 4.243 4.350 -0.000 0.000 0.190 52 E C 2.205 178.682 176.600 -0.205 0.000 0.980 52 E CA 1.127 57.411 56.400 -0.194 0.000 0.807 52 E CB -0.218 29.364 29.700 -0.197 0.000 0.770 52 E HN 0.380 nan 8.360 nan 0.000 0.451 53 I N 0.990 121.410 120.570 -0.250 0.000 2.236 53 I HA -0.328 3.842 4.170 -0.000 0.000 0.249 53 I C 2.254 178.214 176.117 -0.261 0.000 1.102 53 I CA 1.051 62.225 61.300 -0.209 0.000 1.365 53 I CB -0.408 37.489 38.000 -0.172 0.000 1.051 53 I HN 0.223 nan 8.210 nan 0.000 0.420 54 L N 0.270 121.236 121.223 -0.429 0.000 2.056 54 L HA -0.224 4.116 4.340 -0.000 0.000 0.207 54 L C 2.382 179.195 176.870 -0.095 0.000 1.078 54 L CA 1.747 56.394 54.840 -0.322 0.000 0.749 54 L CB -0.879 40.899 42.059 -0.468 0.000 0.901 54 L HN 0.378 nan 8.230 nan 0.000 0.433 55 N N 0.972 119.598 118.700 -0.122 0.000 2.058 55 N HA -0.194 4.546 4.740 -0.000 0.000 0.191 55 N C 1.796 177.285 175.510 -0.034 0.000 1.037 55 N CA 1.472 54.487 53.050 -0.058 0.000 0.848 55 N CB -0.157 38.290 38.487 -0.067 0.000 1.021 55 N HN 0.181 nan 8.380 nan 0.000 0.422 56 I N 0.829 121.367 120.570 -0.054 0.000 2.053 56 I HA -0.304 3.866 4.170 -0.000 0.000 0.236 56 I C 2.224 178.305 176.117 -0.061 0.000 1.038 56 I CA 1.489 62.757 61.300 -0.054 0.000 1.304 56 I CB -0.499 37.467 38.000 -0.057 0.000 1.023 56 I HN 0.284 nan 8.210 nan 0.000 0.395 57 E N 0.408 120.576 120.200 -0.052 0.000 2.147 57 E HA -0.290 4.060 4.350 -0.000 0.000 0.199 57 E C 2.092 178.785 176.600 0.154 0.000 1.005 57 E CA 1.281 57.679 56.400 -0.004 0.000 0.810 57 E CB -0.443 29.295 29.700 0.063 0.000 0.736 57 E HN 0.513 nan 8.360 nan 0.000 0.460 58 Q N 0.348 120.245 119.800 0.162 0.000 2.084 58 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 58 Q C 2.286 178.350 176.000 0.107 0.000 0.978 58 Q CA 1.021 56.887 55.803 0.106 0.000 0.844 58 Q CB -0.121 28.612 28.738 -0.009 0.000 0.898 58 Q HN 0.156 nan 8.270 nan 0.000 0.426 59 S N 0.614 116.341 115.700 0.045 0.000 2.371 59 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 59 S C 1.789 176.405 174.600 0.028 0.000 1.029 59 S CA 0.990 59.202 58.200 0.021 0.000 0.978 59 S CB -0.003 63.193 63.200 -0.007 0.000 0.833 59 S HN 0.357 nan 8.310 nan 0.000 0.466 60 K N 0.556 120.945 120.400 -0.019 0.000 2.097 60 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 60 K C 1.999 178.753 176.600 0.256 0.000 1.049 60 K CA 1.276 57.519 56.287 -0.072 0.000 0.933 60 K CB -0.198 31.921 32.500 -0.635 0.000 0.717 60 K HN 0.604 nan 8.250 nan 0.000 0.442 61 W N 1.990 123.405 121.300 0.191 0.000 2.443 61 W HA -0.145 4.515 4.660 -0.000 0.000 0.296 61 W C 1.618 178.300 176.519 0.272 0.000 1.202 61 W CA 0.928 58.471 57.345 0.330 0.000 1.312 61 W CB 0.044 29.681 29.460 0.294 0.000 1.120 61 W HN 0.074 nan 8.180 nan 0.000 0.536 62 Q N 1.181 120.878 119.800 -0.172 0.000 2.291 62 Q HA -0.203 4.137 4.340 -0.000 0.000 0.205 62 Q C 2.110 178.056 176.000 -0.090 0.000 0.970 62 Q CA 2.038 57.705 55.803 -0.227 0.000 0.876 62 Q CB -0.290 28.418 28.738 -0.050 0.000 0.935 62 Q HN 0.534 nan 8.270 nan 0.000 0.455 63 E N -0.685 119.496 120.200 -0.031 0.000 2.060 63 E HA -0.197 4.153 4.350 -0.000 0.000 0.189 63 E C 1.876 178.469 176.600 -0.011 0.000 0.974 63 E CA 0.691 57.085 56.400 -0.010 0.000 0.808 63 E CB -0.072 29.643 29.700 0.025 0.000 0.768 63 E HN 0.436 nan 8.360 nan 0.000 0.453 64 Q N 0.348 120.178 119.800 0.051 0.000 2.152 64 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 64 Q C 1.937 177.934 176.000 -0.005 0.000 0.985 64 Q CA 1.873 57.719 55.803 0.072 0.000 0.863 64 Q CB -0.408 28.454 28.738 0.207 0.000 0.904 64 Q HN 0.606 nan 8.270 nan 0.000 0.422 65 W N 1.113 122.178 121.300 -0.392 0.000 2.358 65 W HA -0.222 4.438 4.660 -0.000 0.000 0.303 65 W C 1.369 177.767 176.519 -0.201 0.000 1.208 65 W CA 1.355 58.455 57.345 -0.408 0.000 1.274 65 W CB 0.046 29.135 29.460 -0.619 0.000 1.138 65 W HN 0.098 nan 8.180 nan 0.000 0.515 66 K N 0.380 120.550 120.400 -0.384 0.000 2.155 66 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 66 K C 1.732 178.127 176.600 -0.343 0.000 1.052 66 K CA 1.210 57.213 56.287 -0.474 0.000 0.948 66 K CB -0.224 32.124 32.500 -0.253 0.000 0.728 66 K HN 0.026 nan 8.250 nan 0.000 0.448 67 K N 0.781 121.058 120.400 -0.206 0.000 2.569 67 K HA -0.034 4.286 4.320 -0.000 0.000 0.193 67 K C 0.455 176.969 176.600 -0.142 0.000 1.026 67 K CA 0.650 56.855 56.287 -0.137 0.000 1.093 67 K CB 0.248 32.712 32.500 -0.061 0.000 0.849 67 K HN 0.267 nan 8.250 nan 0.000 0.509 68 E N -0.392 119.666 120.200 -0.237 0.000 2.633 68 E HA -0.079 4.271 4.350 -0.000 0.000 0.214 68 E C 1.229 177.642 176.600 -0.312 0.000 0.898 68 E CA -0.001 56.290 56.400 -0.181 0.000 1.422 68 E CB 0.465 30.148 29.700 -0.028 0.000 1.398 68 E HN 0.297 nan 8.360 nan 0.000 0.752 69 Q N 1.341 120.716 119.800 -0.709 0.000 2.437 69 Q HA -0.113 4.227 4.340 -0.000 0.000 0.210 69 Q C 1.924 177.700 176.000 -0.373 0.000 0.972 69 Q CA 1.132 56.433 55.803 -0.836 0.000 0.903 69 Q CB -0.780 27.074 28.738 -1.473 0.000 0.967 69 Q HN 0.287 nan 8.270 nan 0.000 0.486 70 I N -0.369 120.028 120.570 -0.289 0.000 2.567 70 I HA -0.179 3.991 4.170 -0.000 0.000 0.257 70 I C 1.428 177.481 176.117 -0.108 0.000 1.184 70 I CA 1.107 62.303 61.300 -0.172 0.000 1.451 70 I CB -0.527 37.389 38.000 -0.141 0.000 1.089 70 I HN -0.024 nan 8.210 nan 0.000 0.441 71 K N 1.725 122.069 120.400 -0.092 0.000 2.525 71 K HA 0.372 4.691 4.320 -0.000 0.000 0.192 71 K C 0.451 177.041 176.600 -0.016 0.000 1.029 71 K CA 0.625 56.888 56.287 -0.040 0.000 1.029 71 K CB -0.084 32.406 32.500 -0.016 0.000 0.814 71 K HN 0.477 nan 8.250 nan 0.000 0.503 72 A N 1.301 124.105 122.820 -0.026 0.000 2.340 72 A HA 0.318 4.638 4.320 -0.000 0.000 0.297 72 A C 0.425 178.006 177.584 -0.005 0.000 1.195 72 A CA -0.726 51.321 52.037 0.017 0.000 0.769 72 A CB 0.934 19.985 19.000 0.084 0.000 1.163 72 A HN 0.020 nan 8.150 nan 0.000 0.472 73 K N 0.696 121.094 120.400 -0.004 0.000 1.991 73 K HA -0.011 4.309 4.320 -0.000 0.000 0.207 73 K C 1.172 177.765 176.600 -0.013 0.000 1.045 73 K CA 1.759 58.036 56.287 -0.017 0.000 0.937 73 K CB -0.239 32.249 32.500 -0.019 0.000 0.720 73 K HN 0.811 nan 8.250 nan 0.000 0.438 74 T N -1.010 113.544 114.554 0.001 0.000 2.899 74 T HA 0.141 4.491 4.350 -0.000 0.000 0.284 74 T C 0.616 175.341 174.700 0.041 0.000 1.004 74 T CA -0.634 61.460 62.100 -0.011 0.000 1.043 74 T CB 1.186 70.045 68.868 -0.015 0.000 1.013 74 T HN 0.015 nan 8.240 nan 0.000 0.518 75 N N -0.080 118.618 118.700 -0.003 0.000 2.331 75 N HA 0.004 4.744 4.740 -0.000 0.000 0.180 75 N C 1.979 177.686 175.510 0.328 0.000 1.019 75 N CA 0.508 53.627 53.050 0.114 0.000 0.881 75 N CB -0.228 38.269 38.487 0.017 0.000 0.972 75 N HN 0.683 nan 8.380 nan 0.000 0.435 76 R N 1.395 122.036 120.500 0.234 0.000 2.091 76 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 76 R C 1.416 178.050 176.300 0.557 0.000 1.136 76 R CA 1.497 57.907 56.100 0.518 0.000 0.959 76 R CB 0.006 30.513 30.300 0.345 0.000 0.856 76 R HN 0.347 nan 8.270 nan 0.000 0.437 77 E N -0.049 120.348 120.200 0.328 0.000 2.107 77 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 77 E C 1.901 178.717 176.600 0.361 0.000 0.982 77 E CA 0.990 57.554 56.400 0.273 0.000 0.809 77 E CB 0.124 29.896 29.700 0.120 0.000 0.756 77 E HN 0.328 nan 8.360 nan 0.000 0.459 78 K N 0.367 120.976 120.400 0.348 0.000 2.097 78 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 78 K C 2.024 178.899 176.600 0.460 0.000 1.049 78 K CA 0.993 57.535 56.287 0.424 0.000 0.933 78 K CB -0.257 32.451 32.500 0.348 0.000 0.717 78 K HN 0.086 nan 8.250 nan 0.000 0.442 79 F N 1.238 121.356 119.950 0.278 0.000 2.051 79 F HA -0.255 4.272 4.527 -0.000 0.000 0.296 79 F C 2.051 177.990 175.800 0.232 0.000 1.122 79 F CA 1.399 59.495 58.000 0.161 0.000 1.201 79 F CB -0.727 38.356 39.000 0.139 0.000 0.978 79 F HN -0.049 nan 8.300 nan 0.000 0.472 80 Y N -0.271 120.141 120.300 0.185 0.000 2.081 80 Y HA -0.310 4.240 4.550 -0.000 0.000 0.280 80 Y C 2.394 178.311 175.900 0.028 0.000 1.163 80 Y CA 1.787 59.931 58.100 0.073 0.000 1.135 80 Y CB -0.968 37.590 38.460 0.163 0.000 0.970 80 Y HN 0.200 nan 8.280 nan 0.000 0.498 81 L N -0.827 120.585 121.223 0.315 0.000 1.970 81 L HA -0.276 4.063 4.340 -0.000 0.000 0.212 81 L C 2.225 179.191 176.870 0.160 0.000 1.071 81 L CA 1.860 56.864 54.840 0.273 0.000 0.751 81 L CB -1.333 40.967 42.059 0.401 0.000 0.889 81 L HN 0.320 nan 8.230 nan 0.000 0.432 82 Y N 0.887 121.105 120.300 -0.136 0.000 2.069 82 Y HA -0.379 4.171 4.550 -0.000 0.000 0.278 82 Y C 2.385 178.107 175.900 -0.297 0.000 1.175 82 Y CA 2.482 60.208 58.100 -0.624 0.000 1.134 82 Y CB -0.741 37.078 38.460 -1.069 0.000 0.965 82 Y HN 0.478 nan 8.280 nan 0.000 0.498 83 N N -0.328 118.219 118.700 -0.256 0.000 2.069 83 N HA -0.214 4.526 4.740 -0.000 0.000 0.191 83 N C 1.716 177.072 175.510 -0.256 0.000 1.031 83 N CA 1.504 54.389 53.050 -0.275 0.000 0.852 83 N CB -0.258 38.078 38.487 -0.251 0.000 1.018 83 N HN 0.530 nan 8.380 nan 0.000 0.423 84 E N 0.583 120.707 120.200 -0.126 0.000 2.031 84 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 84 E C 1.831 178.354 176.600 -0.127 0.000 0.994 84 E CA 0.754 57.104 56.400 -0.084 0.000 0.800 84 E CB -0.023 29.687 29.700 0.016 0.000 0.752 84 E HN 0.183 nan 8.360 nan 0.000 0.447 85 L N 1.191 122.372 121.223 -0.069 0.000 2.081 85 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 85 L C 2.316 179.054 176.870 -0.221 0.000 1.080 85 L CA 1.542 56.382 54.840 0.001 0.000 0.754 85 L CB -1.329 40.874 42.059 0.240 0.000 0.893 85 L HN 0.046 nan 8.230 nan 0.000 0.433 86 S N -0.361 115.023 115.700 -0.527 0.000 2.387 86 S HA -0.164 4.305 4.470 -0.000 0.000 0.230 86 S C 2.022 176.057 174.600 -0.942 0.000 1.035 86 S CA 1.041 58.557 58.200 -1.138 0.000 1.014 86 S CB -0.250 62.236 63.200 -1.189 0.000 0.836 86 S HN 0.396 nan 8.310 nan 0.000 0.466 87 L N 1.068 121.974 121.223 -0.527 0.000 2.240 87 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 87 L C 2.562 179.294 176.870 -0.230 0.000 1.106 87 L CA 1.360 55.993 54.840 -0.345 0.000 0.793 87 L CB -0.662 41.264 42.059 -0.221 0.000 0.927 87 L HN 0.477 nan 8.230 nan 0.000 0.446 88 T N -5.511 108.924 114.554 -0.199 0.000 3.023 88 T HA 0.069 4.419 4.350 -0.000 0.000 0.249 88 T C 1.054 175.694 174.700 -0.099 0.000 1.050 88 T CA -0.005 62.027 62.100 -0.113 0.000 1.088 88 T CB -0.404 68.427 68.868 -0.062 0.000 0.946 88 T HN 0.101 nan 8.240 nan 0.000 0.480 89 T N 3.544 118.023 114.554 -0.126 0.000 2.558 89 T HA 0.000 4.350 4.350 -0.000 0.000 0.363 89 T C 1.033 175.669 174.700 -0.107 0.000 1.069 89 T CA 0.543 62.595 62.100 -0.081 0.000 1.057 89 T CB 0.167 68.983 68.868 -0.087 0.000 0.997 89 T HN 0.615 nan 8.240 nan 0.000 0.548 90 E N -1.081 119.017 120.200 -0.170 0.000 2.743 90 E HA 0.062 4.412 4.350 -0.000 0.000 0.222 90 E C -0.867 175.792 176.600 0.099 0.000 0.959 90 E CA -0.204 56.133 56.400 -0.106 0.000 1.198 90 E CB 0.185 29.772 29.700 -0.189 0.000 1.100 90 E HN 0.815 nan 8.360 nan 0.000 0.518 91 Y N 0.234 120.619 120.300 0.143 0.000 2.377 91 Y HA 0.243 4.792 4.550 -0.000 0.000 0.339 91 Y C 0.626 176.632 175.900 0.177 0.000 1.011 91 Y CA -1.217 57.002 58.100 0.198 0.000 1.093 91 Y CB 1.130 39.800 38.460 0.350 0.000 1.201 91 Y HN 0.026 nan 8.280 nan 0.000 0.455 92 Y N 1.344 121.737 120.300 0.155 0.000 2.783 92 Y HA -0.567 3.983 4.550 -0.000 0.000 0.491 92 Y C 1.152 176.953 175.900 -0.165 0.000 1.044 92 Y CA 2.191 60.255 58.100 -0.058 0.000 3.046 92 Y CB -1.639 36.757 38.460 -0.107 0.000 0.862 92 Y HN 0.713 nan 8.280 nan 0.000 0.558 93 Y N 0.115 120.341 120.300 -0.124 0.000 2.315 93 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 93 Y C -0.679 175.048 175.900 -0.288 0.000 1.154 93 Y CA 1.733 59.685 58.100 -0.247 0.000 1.229 93 Y CB -1.377 36.904 38.460 -0.299 0.000 0.980 93 Y HN 0.272 nan 8.280 nan 0.000 0.540 94 P HA -0.020 nan 4.420 nan 0.000 0.247 94 P C 0.420 177.645 177.300 -0.124 0.000 1.225 94 P CA 1.246 64.285 63.100 -0.102 0.000 0.768 94 P CB -0.007 31.689 31.700 -0.006 0.000 1.020 95 L N -1.911 119.185 121.223 -0.212 0.000 2.858 95 L HA 0.128 4.468 4.340 -0.000 0.000 0.251 95 L C 1.785 178.516 176.870 -0.233 0.000 1.149 95 L CA -0.058 54.665 54.840 -0.195 0.000 0.955 95 L CB -0.012 41.888 42.059 -0.265 0.000 1.289 95 L HN -0.189 nan 8.230 nan 0.000 0.542 96 Q N 0.629 120.254 119.800 -0.292 0.000 2.112 96 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 96 Q C 1.657 177.576 176.000 -0.135 0.000 0.987 96 Q CA 1.816 57.466 55.803 -0.255 0.000 0.858 96 Q CB -0.400 28.189 28.738 -0.248 0.000 0.905 96 Q HN 0.472 nan 8.270 nan 0.000 0.420 97 N N 0.434 119.075 118.700 -0.098 0.000 2.069 97 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 97 N C 1.576 177.093 175.510 0.011 0.000 1.031 97 N CA 1.801 54.836 53.050 -0.024 0.000 0.852 97 N CB -0.465 38.017 38.487 -0.008 0.000 1.018 97 N HN 0.332 nan 8.380 nan 0.000 0.423 98 A N 0.754 123.590 122.820 0.027 0.000 1.902 98 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 98 A C 2.219 179.806 177.584 0.005 0.000 1.181 98 A CA 1.089 53.154 52.037 0.047 0.000 0.623 98 A CB -0.786 18.294 19.000 0.133 0.000 0.818 98 A HN 0.257 nan 8.150 nan 0.000 0.443 99 I N -0.263 120.352 120.570 0.075 0.000 2.163 99 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 99 I C 2.298 178.510 176.117 0.159 0.000 1.085 99 I CA 1.509 62.891 61.300 0.137 0.000 1.347 99 I CB -0.428 37.566 38.000 -0.010 0.000 1.044 99 I HN 0.315 nan 8.210 nan 0.000 0.408 100 I N 0.562 121.163 120.570 0.051 0.000 2.248 100 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 100 I C 2.494 178.660 176.117 0.081 0.000 1.107 100 I CA 1.543 62.873 61.300 0.049 0.000 1.373 100 I CB -0.435 37.581 38.000 0.025 0.000 1.055 100 I HN 0.308 nan 8.210 nan 0.000 0.418 101 E N 0.516 120.753 120.200 0.062 0.000 2.006 101 E HA -0.252 4.097 4.350 -0.000 0.000 0.192 101 E C 2.115 178.737 176.600 0.038 0.000 0.993 101 E CA 1.378 57.813 56.400 0.059 0.000 0.808 101 E CB -0.338 29.421 29.700 0.099 0.000 0.764 101 E HN 0.407 nan 8.360 nan 0.000 0.449 102 F N 0.416 120.194 119.950 -0.288 0.000 2.257 102 F HA -0.280 4.247 4.527 -0.000 0.000 0.302 102 F C 1.616 177.347 175.800 -0.115 0.000 1.056 102 F CA 1.376 59.080 58.000 -0.493 0.000 1.353 102 F CB -0.082 38.291 39.000 -1.045 0.000 1.064 102 F HN 0.052 nan 8.300 nan 0.000 0.520 103 Y N -0.366 119.893 120.300 -0.069 0.000 2.482 103 Y HA 0.027 4.577 4.550 -0.000 0.000 0.270 103 Y C 2.113 177.946 175.900 -0.112 0.000 1.152 103 Y CA 0.988 59.047 58.100 -0.068 0.000 1.292 103 Y CB -0.007 38.450 38.460 -0.004 0.000 1.070 103 Y HN 0.161 nan 8.280 nan 0.000 0.528 104 T N -4.374 110.175 114.554 -0.010 0.000 3.085 104 T HA 0.215 4.565 4.350 -0.000 0.000 0.264 104 T C 0.539 175.261 174.700 0.036 0.000 1.019 104 T CA 0.011 62.024 62.100 -0.145 0.000 0.910 104 T CB 0.031 68.826 68.868 -0.123 0.000 1.059 104 T HN 0.212 nan 8.240 nan 0.000 0.542 105 E N -0.275 119.938 120.200 0.023 0.000 2.862 105 E HA 0.287 4.636 4.350 -0.000 0.000 0.204 105 E C -1.085 175.181 176.600 -0.557 0.000 0.966 105 E CA -0.291 56.022 56.400 -0.146 0.000 1.257 105 E CB 0.812 30.442 29.700 -0.117 0.000 1.053 105 E HN 0.505 nan 8.360 nan 0.000 0.487 106 Y N -1.072 119.071 120.300 -0.262 0.000 3.099 106 Y HA 0.061 4.611 4.550 -0.000 0.000 0.238 106 Y C 0.079 175.758 175.900 -0.368 0.000 1.028 106 Y CA -0.939 56.870 58.100 -0.485 0.000 1.187 106 Y CB -0.282 37.537 38.460 -1.068 0.000 1.255 106 Y HN 0.196 nan 8.280 nan 0.000 0.666 107 Y N -1.814 118.346 120.300 -0.233 0.000 2.503 107 Y HA 0.369 4.919 4.550 -0.000 0.000 0.277 107 Y C 1.545 177.388 175.900 -0.096 0.000 1.102 107 Y CA -0.221 57.791 58.100 -0.145 0.000 1.261 107 Y CB -0.357 38.072 38.460 -0.052 0.000 1.096 107 Y HN -0.175 nan 8.280 nan 0.000 0.546 108 K N 1.024 120.963 120.400 -0.768 0.000 1.995 108 K HA -0.011 4.308 4.320 -0.000 0.000 0.207 108 K C 0.774 177.207 176.600 -0.278 0.000 1.041 108 K CA 1.343 57.279 56.287 -0.584 0.000 0.942 108 K CB -0.737 31.368 32.500 -0.658 0.000 0.731 108 K HN 0.368 nan 8.250 nan 0.000 0.439 109 T N 1.036 115.449 114.554 -0.235 0.000 2.758 109 T HA -0.064 4.286 4.350 -0.000 0.000 0.249 109 T C 0.557 175.217 174.700 -0.067 0.000 1.011 109 T CA 0.164 62.198 62.100 -0.110 0.000 1.301 109 T CB -0.591 68.255 68.868 -0.036 0.000 0.992 109 T HN 0.237 nan 8.240 nan 0.000 0.549 110 N N 2.304 120.967 118.700 -0.061 0.000 2.651 110 N HA -0.161 4.579 4.740 -0.000 0.000 0.193 110 N C 1.864 177.366 175.510 -0.013 0.000 1.149 110 N CA 0.459 53.490 53.050 -0.033 0.000 0.933 110 N CB -0.152 38.320 38.487 -0.025 0.000 0.974 110 N HN 0.654 nan 8.380 nan 0.000 0.448 111 S N -0.334 115.362 115.700 -0.006 0.000 2.474 111 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 111 S C 1.489 176.096 174.600 0.011 0.000 0.997 111 S CA 0.605 58.809 58.200 0.008 0.000 0.949 111 S CB 0.093 63.306 63.200 0.022 0.000 0.766 111 S HN 0.294 nan 8.310 nan 0.000 0.517 112 I N 1.887 122.457 120.570 0.001 0.000 2.729 112 I HA 0.101 4.271 4.170 -0.000 0.000 0.256 112 I C 1.762 177.877 176.117 -0.003 0.000 1.115 112 I CA 0.414 61.714 61.300 -0.000 0.000 1.446 112 I CB -0.544 37.429 38.000 -0.045 0.000 1.176 112 I HN 0.150 nan 8.210 nan 0.000 0.446 113 N N 0.838 119.528 118.700 -0.017 0.000 2.405 113 N HA -0.231 4.509 4.740 -0.000 0.000 0.189 113 N C 1.643 177.177 175.510 0.041 0.000 1.021 113 N CA 1.083 54.146 53.050 0.021 0.000 0.891 113 N CB -0.115 38.389 38.487 0.028 0.000 0.955 113 N HN 0.437 nan 8.380 nan 0.000 0.443 114 E N 0.386 120.601 120.200 0.026 0.000 2.290 114 E HA 0.033 4.383 4.350 -0.000 0.000 0.199 114 E C 1.621 178.236 176.600 0.025 0.000 0.912 114 E CA 0.065 56.482 56.400 0.028 0.000 0.924 114 E CB 0.262 29.973 29.700 0.019 0.000 0.901 114 E HN -0.023 nan 8.360 nan 0.000 0.487 115 K N 1.227 121.638 120.400 0.019 0.000 1.977 115 K HA -0.135 4.185 4.320 -0.000 0.000 0.218 115 K C 1.512 178.121 176.600 0.014 0.000 1.051 115 K CA 1.726 58.021 56.287 0.013 0.000 0.953 115 K CB -0.400 32.106 32.500 0.011 0.000 0.727 115 K HN 0.183 nan 8.250 nan 0.000 0.445 116 M N 0.323 119.939 119.600 0.026 0.000 3.443 116 M HA 0.255 4.735 4.480 -0.000 0.000 0.228 116 M C 0.279 176.619 176.300 0.066 0.000 1.227 116 M CA 0.274 55.593 55.300 0.031 0.000 1.321 116 M CB 0.359 32.973 32.600 0.023 0.000 1.134 116 M HN -0.066 nan 8.290 nan 0.000 0.567 117 N N 1.119 119.853 118.700 0.057 0.000 2.368 117 N HA 0.021 4.761 4.740 -0.000 0.000 0.176 117 N C 1.260 176.808 175.510 0.063 0.000 1.021 117 N CA 0.867 53.959 53.050 0.069 0.000 0.888 117 N CB 0.318 38.839 38.487 0.057 0.000 0.995 117 N HN 0.355 nan 8.380 nan 0.000 0.437 118 K N 0.378 120.806 120.400 0.046 0.000 2.365 118 K HA -0.022 4.298 4.320 -0.000 0.000 0.199 118 K C 1.707 178.336 176.600 0.048 0.000 1.045 118 K CA 0.256 56.569 56.287 0.043 0.000 0.962 118 K CB -0.110 32.406 32.500 0.026 0.000 0.759 118 K HN 0.325 nan 8.250 nan 0.000 0.469 119 L N 1.278 122.528 121.223 0.045 0.000 2.141 119 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 119 L C 1.670 178.578 176.870 0.063 0.000 1.094 119 L CA 1.304 56.170 54.840 0.042 0.000 0.763 119 L CB -0.017 42.063 42.059 0.035 0.000 0.908 119 L HN 0.160 nan 8.230 nan 0.000 0.437 120 E N -0.456 119.789 120.200 0.075 0.000 2.347 120 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 120 E C 1.631 178.333 176.600 0.170 0.000 1.008 120 E CA 0.636 57.091 56.400 0.091 0.000 0.852 120 E CB 0.093 29.840 29.700 0.079 0.000 0.783 120 E HN 0.507 nan 8.360 nan 0.000 0.505 121 N N 0.512 119.294 118.700 0.135 0.000 2.336 121 N HA -0.080 4.660 4.740 -0.000 0.000 0.177 121 N C 1.520 177.115 175.510 0.142 0.000 1.018 121 N CA 0.572 53.708 53.050 0.143 0.000 0.878 121 N CB 0.044 38.594 38.487 0.105 0.000 0.997 121 N HN 0.061 nan 8.380 nan 0.000 0.433 122 K N 0.345 120.812 120.400 0.111 0.000 2.211 122 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 122 K C 1.869 178.538 176.600 0.114 0.000 1.050 122 K CA 0.727 57.065 56.287 0.084 0.000 0.945 122 K CB -0.033 32.493 32.500 0.044 0.000 0.732 122 K HN 0.144 nan 8.250 nan 0.000 0.451 123 Y N 1.185 121.480 120.300 -0.010 0.000 2.263 123 Y HA -0.115 4.435 4.550 -0.000 0.000 0.292 123 Y C 1.553 177.535 175.900 0.137 0.000 1.130 123 Y CA 1.354 59.446 58.100 -0.013 0.000 1.179 123 Y CB 0.110 38.533 38.460 -0.061 0.000 0.998 123 Y HN 0.147 nan 8.280 nan 0.000 0.532 124 I N -2.509 118.178 120.570 0.194 0.000 3.860 124 I HA 0.175 4.345 4.170 -0.000 0.000 0.319 124 I C 1.551 177.805 176.117 0.229 0.000 1.279 124 I CA 0.742 62.150 61.300 0.180 0.000 1.220 124 I CB -0.513 37.609 38.000 0.204 0.000 1.027 124 I HN 0.010 nan 8.210 nan 0.000 0.428 125 D N 2.255 122.757 120.400 0.171 0.000 2.106 125 D HA -0.242 4.398 4.640 -0.000 0.000 0.191 125 D C 2.318 178.669 176.300 0.085 0.000 0.997 125 D CA 2.210 56.302 54.000 0.154 0.000 0.834 125 D CB -0.009 40.841 40.800 0.083 0.000 0.956 125 D HN 0.395 nan 8.370 nan 0.000 0.448 126 A N -0.715 122.046 122.820 -0.098 0.000 1.940 126 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 126 A C 2.180 179.530 177.584 -0.390 0.000 1.190 126 A CA 1.943 53.747 52.037 -0.387 0.000 0.647 126 A CB -1.417 16.923 19.000 -1.101 0.000 0.821 126 A HN 0.536 nan 8.150 nan 0.000 0.457 127 Y N -2.012 118.182 120.300 -0.177 0.000 2.395 127 Y HA -0.110 4.440 4.550 -0.000 0.000 0.293 127 Y C 2.522 178.548 175.900 0.210 0.000 1.123 127 Y CA 1.162 59.239 58.100 -0.039 0.000 1.227 127 Y CB -0.387 38.187 38.460 0.190 0.000 1.012 127 Y HN 0.491 nan 8.280 nan 0.000 0.552 128 H N 0.140 119.375 119.070 0.275 0.000 2.270 128 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 128 H C 2.262 177.714 175.328 0.207 0.000 1.077 128 H CA 2.054 58.255 56.048 0.256 0.000 1.294 128 H CB -0.370 29.490 29.762 0.163 0.000 1.371 128 H HN 0.141 nan 8.280 nan 0.000 0.491 129 V N 1.508 121.602 119.914 0.299 0.000 2.219 129 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 129 V C 2.981 179.189 176.094 0.189 0.000 1.053 129 V CA 2.167 64.577 62.300 0.182 0.000 1.009 129 V CB -0.814 31.066 31.823 0.095 0.000 0.636 129 V HN 0.341 nan 8.190 nan 0.000 0.445 130 I N -0.899 119.736 120.570 0.109 0.000 2.145 130 I HA -0.307 3.862 4.170 -0.000 0.000 0.244 130 I C 2.359 178.618 176.117 0.236 0.000 1.075 130 I CA 1.989 63.343 61.300 0.091 0.000 1.332 130 I CB -0.467 37.476 38.000 -0.095 0.000 1.033 130 I HN 0.221 nan 8.210 nan 0.000 0.410 131 F N 0.699 120.863 119.950 0.357 0.000 2.206 131 F HA -0.105 4.421 4.527 -0.000 0.000 0.298 131 F C 2.521 178.587 175.800 0.443 0.000 1.090 131 F CA 1.224 59.441 58.000 0.361 0.000 1.323 131 F CB -0.594 38.445 39.000 0.066 0.000 1.028 131 F HN -0.086 nan 8.300 nan 0.000 0.492 132 K N 0.399 121.092 120.400 0.490 0.000 2.001 132 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 132 K C 2.063 178.824 176.600 0.267 0.000 1.048 132 K CA 1.613 58.115 56.287 0.358 0.000 0.932 132 K CB -0.201 32.496 32.500 0.327 0.000 0.715 132 K HN -0.015 nan 8.250 nan 0.000 0.437 133 E N -0.211 120.118 120.200 0.215 0.000 2.267 133 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 133 E C 1.496 178.125 176.600 0.048 0.000 0.998 133 E CA 1.317 57.783 56.400 0.110 0.000 0.830 133 E CB -0.272 29.477 29.700 0.081 0.000 0.751 133 E HN 0.489 nan 8.360 nan 0.000 0.491 134 G N -0.184 108.694 108.800 0.130 0.000 2.551 134 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 134 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 134 G C 1.463 176.178 174.900 -0.308 0.000 1.137 134 G CA 0.277 45.198 45.100 -0.299 0.000 0.798 134 G HN 0.163 nan 8.290 nan 0.000 0.536 135 N N 0.453 119.210 118.700 0.095 0.000 2.148 135 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 135 N C 2.117 177.635 175.510 0.013 0.000 1.031 135 N CA 0.626 53.740 53.050 0.107 0.000 0.848 135 N CB -0.324 38.278 38.487 0.191 0.000 1.005 135 N HN 0.087 nan 8.380 nan 0.000 0.427 136 L N 1.612 122.849 121.223 0.023 0.000 2.043 136 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 136 L C 1.622 178.466 176.870 -0.043 0.000 1.075 136 L CA 1.444 56.283 54.840 -0.000 0.000 0.752 136 L CB -1.227 40.838 42.059 0.010 0.000 0.891 136 L HN 0.203 nan 8.230 nan 0.000 0.432 137 N N 0.007 118.654 118.700 -0.089 0.000 2.449 137 N HA 0.042 4.781 4.740 -0.000 0.000 0.191 137 N C 1.096 176.508 175.510 -0.165 0.000 1.161 137 N CA 0.683 53.656 53.050 -0.127 0.000 0.863 137 N CB -0.111 38.279 38.487 -0.161 0.000 0.980 137 N HN 0.323 nan 8.380 nan 0.000 0.458 138 G N 0.624 109.337 108.800 -0.146 0.000 2.379 138 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.297 138 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.297 138 G C 0.672 175.448 174.900 -0.208 0.000 1.004 138 G CA 0.736 45.758 45.100 -0.131 0.000 0.921 138 G HN 0.584 nan 8.290 nan 0.000 0.511 139 E N -1.964 117.967 120.200 -0.447 0.000 2.371 139 E HA 0.175 4.525 4.350 -0.000 0.000 0.194 139 E C 0.887 177.297 176.600 -0.317 0.000 1.012 139 E CA 1.088 57.154 56.400 -0.555 0.000 0.860 139 E CB 0.152 29.206 29.700 -1.076 0.000 0.811 139 E HN 0.861 nan 8.360 nan 0.000 0.502 140 W N -2.094 119.224 121.300 0.030 0.000 2.881 140 W HA 0.453 5.113 4.660 -0.000 0.000 0.380 140 W C -1.090 175.434 176.519 0.009 0.000 1.170 140 W CA -1.082 56.271 57.345 0.014 0.000 1.171 140 W CB 0.497 29.967 29.460 0.017 0.000 1.464 140 W HN -0.420 nan 8.180 nan 0.000 0.574 141 S N 1.692 117.582 115.700 0.317 0.000 2.664 141 S HA 0.613 5.083 4.470 -0.000 0.000 0.262 141 S C -1.464 173.198 174.600 0.102 0.000 1.229 141 S CA -0.475 57.834 58.200 0.182 0.000 1.151 141 S CB -0.450 62.805 63.200 0.091 0.000 1.054 141 S HN 0.350 nan 8.310 nan 0.000 0.483 142 I N 5.153 125.790 120.570 0.112 0.000 2.382 142 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 142 I C 0.751 176.860 176.117 -0.013 0.000 1.002 142 I CA -0.724 60.556 61.300 -0.034 0.000 1.135 142 I CB 1.186 39.089 38.000 -0.163 0.000 1.288 142 I HN 0.659 nan 8.210 nan 0.000 0.448 143 N N 4.249 122.924 118.700 -0.042 0.000 2.278 143 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 143 N C 0.355 175.838 175.510 -0.044 0.000 1.023 143 N CA 0.423 53.459 53.050 -0.023 0.000 0.862 143 N CB -0.149 38.325 38.487 -0.022 0.000 1.003 143 N HN 0.521 nan 8.380 nan 0.000 0.431 144 D N 1.073 121.422 120.400 -0.086 0.000 3.085 144 D HA 0.080 4.720 4.640 -0.000 0.000 0.243 144 D C 0.961 177.170 176.300 -0.153 0.000 1.232 144 D CA -0.447 53.493 54.000 -0.099 0.000 0.913 144 D CB -0.046 40.693 40.800 -0.102 0.000 1.108 144 D HN 0.042 nan 8.370 nan 0.000 0.468 145 V N 1.194 121.023 119.914 -0.143 0.000 2.233 145 V HA -0.401 3.719 4.120 -0.000 0.000 0.252 145 V C 2.254 178.187 176.094 -0.269 0.000 1.063 145 V CA 2.025 64.199 62.300 -0.211 0.000 1.032 145 V CB -0.496 31.257 31.823 -0.117 0.000 0.645 145 V HN 0.473 nan 8.190 nan 0.000 0.446 146 N N 0.034 118.592 118.700 -0.238 0.000 2.091 146 N HA -0.225 4.515 4.740 -0.000 0.000 0.193 146 N C 1.844 177.282 175.510 -0.119 0.000 1.021 146 N CA 1.852 54.790 53.050 -0.187 0.000 0.862 146 N CB -0.379 38.067 38.487 -0.069 0.000 1.018 146 N HN 0.564 nan 8.380 nan 0.000 0.429 147 A N 1.321 124.071 122.820 -0.116 0.000 1.828 147 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 147 A C 2.593 180.105 177.584 -0.119 0.000 1.203 147 A CA 1.715 53.696 52.037 -0.094 0.000 0.614 147 A CB -1.098 17.844 19.000 -0.096 0.000 0.844 147 A HN 0.083 nan 8.150 nan 0.000 0.445 148 V N 0.327 120.111 119.914 -0.216 0.000 2.317 148 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 148 V C 2.825 178.787 176.094 -0.221 0.000 1.065 148 V CA 2.511 64.630 62.300 -0.301 0.000 1.049 148 V CB -0.975 30.429 31.823 -0.698 0.000 0.651 148 V HN 0.589 nan 8.190 nan 0.000 0.450 149 S N -0.760 114.841 115.700 -0.166 0.000 2.370 149 S HA -0.230 4.239 4.470 -0.000 0.000 0.226 149 S C 1.965 176.536 174.600 -0.049 0.000 1.033 149 S CA 1.697 59.936 58.200 0.064 0.000 1.011 149 S CB -0.253 63.002 63.200 0.093 0.000 0.852 149 S HN 0.637 nan 8.310 nan 0.000 0.457 150 K N 0.679 121.056 120.400 -0.038 0.000 2.031 150 K HA 0.055 4.375 4.320 -0.000 0.000 0.205 150 K C 1.987 178.562 176.600 -0.043 0.000 1.049 150 K CA 0.908 57.190 56.287 -0.010 0.000 0.939 150 K CB -0.251 32.263 32.500 0.023 0.000 0.717 150 K HN 0.231 nan 8.250 nan 0.000 0.438 151 I N 1.625 122.177 120.570 -0.030 0.000 2.118 151 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 151 I C 2.532 178.600 176.117 -0.081 0.000 1.070 151 I CA 1.629 62.933 61.300 0.008 0.000 1.327 151 I CB -1.447 36.620 38.000 0.112 0.000 1.034 151 I HN 0.131 nan 8.210 nan 0.000 0.405 152 A N 0.920 123.633 122.820 -0.178 0.000 1.855 152 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 152 A C 2.621 179.831 177.584 -0.623 0.000 1.191 152 A CA 2.119 53.891 52.037 -0.442 0.000 0.613 152 A CB -0.973 17.856 19.000 -0.284 0.000 0.829 152 A HN 0.420 nan 8.150 nan 0.000 0.442 153 A N 0.252 122.585 122.820 -0.810 0.000 1.892 153 A HA -0.290 4.029 4.320 -0.000 0.000 0.218 153 A C 1.941 179.390 177.584 -0.225 0.000 1.188 153 A CA 2.082 53.710 52.037 -0.681 0.000 0.631 153 A CB -0.990 17.684 19.000 -0.544 0.000 0.822 153 A HN 0.744 nan 8.150 nan 0.000 0.447 154 N N -0.411 118.247 118.700 -0.070 0.000 2.171 154 N HA 0.025 4.765 4.740 -0.000 0.000 0.184 154 N C 2.053 177.525 175.510 -0.064 0.000 1.021 154 N CA 0.887 53.959 53.050 0.036 0.000 0.854 154 N CB -0.254 38.261 38.487 0.046 0.000 0.994 154 N HN 0.490 nan 8.380 nan 0.000 0.426 155 A N 0.992 123.720 122.820 -0.152 0.000 1.865 155 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 155 A C 2.406 179.743 177.584 -0.412 0.000 1.191 155 A CA 1.361 53.241 52.037 -0.261 0.000 0.623 155 A CB -0.980 17.841 19.000 -0.299 0.000 0.826 155 A HN 0.099 nan 8.150 nan 0.000 0.444 156 V N 0.791 120.449 119.914 -0.427 0.000 2.287 156 V HA -0.321 3.798 4.120 -0.000 0.000 0.248 156 V C 2.374 178.347 176.094 -0.202 0.000 1.053 156 V CA 2.308 64.385 62.300 -0.373 0.000 1.027 156 V CB -1.116 30.597 31.823 -0.183 0.000 0.646 156 V HN 0.801 nan 8.190 nan 0.000 0.447 157 N N -0.046 118.631 118.700 -0.039 0.000 2.272 157 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 157 N C 1.857 177.260 175.510 -0.178 0.000 1.014 157 N CA 1.122 54.213 53.050 0.069 0.000 0.870 157 N CB -0.196 38.411 38.487 0.201 0.000 0.975 157 N HN 0.518 nan 8.380 nan 0.000 0.433 158 G N 1.485 110.167 108.800 -0.197 0.000 2.414 158 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 158 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 158 G C 1.457 176.202 174.900 -0.259 0.000 1.188 158 G CA 0.412 45.374 45.100 -0.230 0.000 0.783 158 G HN 0.228 nan 8.290 nan 0.000 0.537 159 I N 1.056 121.486 120.570 -0.235 0.000 2.264 159 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 159 I C 2.853 178.853 176.117 -0.196 0.000 1.111 159 I CA 0.853 62.033 61.300 -0.199 0.000 1.382 159 I CB -1.054 36.779 38.000 -0.278 0.000 1.060 159 I HN 0.040 nan 8.210 nan 0.000 0.418 160 V N 0.603 120.364 119.914 -0.254 0.000 2.323 160 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 160 V C 2.551 178.505 176.094 -0.235 0.000 1.041 160 V CA 2.172 64.326 62.300 -0.243 0.000 1.025 160 V CB -0.993 30.630 31.823 -0.333 0.000 0.656 160 V HN 0.395 nan 8.190 nan 0.000 0.451 161 T N 0.503 114.810 114.554 -0.412 0.000 2.812 161 T HA -0.057 4.293 4.350 -0.000 0.000 0.264 161 T C 1.121 175.533 174.700 -0.480 0.000 1.042 161 T CA 1.384 63.145 62.100 -0.565 0.000 1.140 161 T CB -0.315 68.037 68.868 -0.859 0.000 0.870 161 T HN 0.400 nan 8.240 nan 0.000 0.445 162 F N 2.077 122.011 119.950 -0.026 0.000 2.701 162 F HA 0.290 4.817 4.527 -0.000 0.000 0.295 162 F C 1.570 177.370 175.800 -0.001 0.000 1.165 162 F CA -0.494 57.498 58.000 -0.013 0.000 1.399 162 F CB -0.912 38.071 39.000 -0.029 0.000 0.996 162 F HN 0.141 nan 8.300 nan 0.000 0.513 163 T N -5.825 108.787 114.554 0.097 0.000 3.144 163 T HA 0.116 4.466 4.350 -0.000 0.000 0.290 163 T C 0.242 174.981 174.700 0.065 0.000 0.966 163 T CA -0.136 62.004 62.100 0.066 0.000 0.907 163 T CB -0.814 68.062 68.868 0.014 0.000 1.152 163 T HN 0.100 nan 8.240 nan 0.000 0.532 164 H N 3.003 122.058 119.070 -0.025 0.000 3.392 164 H HA 0.338 4.893 4.556 -0.000 0.000 0.253 164 H C 0.854 176.176 175.328 -0.009 0.000 1.682 164 H CA 0.660 56.690 56.048 -0.032 0.000 1.535 164 H CB -0.081 29.658 29.762 -0.039 0.000 1.823 164 H HN 0.715 nan 8.280 nan 0.000 0.576 165 E N -0.562 119.600 120.200 -0.063 0.000 1.338 165 E HA -0.085 4.265 4.350 -0.000 0.000 0.206 165 E C -0.234 176.335 176.600 -0.052 0.000 0.983 165 E CA -0.193 56.179 56.400 -0.046 0.000 1.002 165 E CB -0.444 29.263 29.700 0.012 0.000 4.624 165 E HN 0.533 nan 8.360 nan 0.000 0.692 166 Q N 1.633 121.406 119.800 -0.044 0.000 2.221 166 Q HA 0.336 4.676 4.340 -0.000 0.000 0.242 166 Q C -0.051 175.917 176.000 -0.054 0.000 0.940 166 Q CA -0.674 55.108 55.803 -0.036 0.000 0.896 166 Q CB 0.881 29.610 28.738 -0.016 0.000 1.226 166 Q HN 0.192 nan 8.270 nan 0.000 0.463 167 N N 0.680 119.356 118.700 -0.040 0.000 2.132 167 N HA -0.191 4.548 4.740 -0.000 0.000 0.280 167 N C 0.668 176.149 175.510 -0.049 0.000 1.318 167 N CA -0.321 52.704 53.050 -0.041 0.000 0.822 167 N CB 0.363 38.835 38.487 -0.025 0.000 1.058 167 N HN 0.706 nan 8.380 nan 0.000 0.489 168 I N 4.437 124.970 120.570 -0.061 0.000 2.399 168 I HA -0.301 3.868 4.170 -0.000 0.000 0.254 168 I C 1.648 177.739 176.117 -0.043 0.000 1.146 168 I CA 1.471 62.731 61.300 -0.065 0.000 1.412 168 I CB -0.295 37.664 38.000 -0.068 0.000 1.076 168 I HN 0.666 nan 8.210 nan 0.000 0.432 169 N N 0.020 118.703 118.700 -0.029 0.000 2.250 169 N HA -0.171 4.569 4.740 -0.000 0.000 0.181 169 N C 1.832 177.337 175.510 -0.008 0.000 1.017 169 N CA 1.051 54.092 53.050 -0.015 0.000 0.866 169 N CB -0.237 38.245 38.487 -0.009 0.000 0.985 169 N HN 0.546 nan 8.380 nan 0.000 0.429 170 E N 1.623 121.817 120.200 -0.011 0.000 2.077 170 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 170 E C 1.724 178.322 176.600 -0.004 0.000 0.989 170 E CA 0.760 57.158 56.400 -0.002 0.000 0.800 170 E CB 0.221 29.919 29.700 -0.005 0.000 0.746 170 E HN 0.219 nan 8.360 nan 0.000 0.452 171 R N 0.359 120.846 120.500 -0.020 0.000 2.097 171 R HA -0.167 4.173 4.340 -0.000 0.000 0.236 171 R C 2.560 178.845 176.300 -0.025 0.000 1.135 171 R CA 1.484 57.565 56.100 -0.031 0.000 0.934 171 R CB -1.030 29.236 30.300 -0.056 0.000 0.846 171 R HN 0.332 nan 8.270 nan 0.000 0.431 172 I N 1.039 121.595 120.570 -0.023 0.000 2.335 172 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 172 I C 2.549 178.683 176.117 0.028 0.000 1.129 172 I CA 1.217 62.513 61.300 -0.007 0.000 1.402 172 I CB -0.212 37.784 38.000 -0.006 0.000 1.069 172 I HN 0.107 nan 8.210 nan 0.000 0.424 173 K N 1.317 121.735 120.400 0.029 0.000 2.001 173 K HA -0.103 4.217 4.320 -0.000 0.000 0.208 173 K C 1.977 178.617 176.600 0.067 0.000 1.048 173 K CA 1.418 57.735 56.287 0.050 0.000 0.932 173 K CB -0.285 32.237 32.500 0.038 0.000 0.715 173 K HN 0.155 nan 8.250 nan 0.000 0.437 174 L N 0.001 121.255 121.223 0.052 0.000 1.970 174 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 174 L C 2.541 179.469 176.870 0.096 0.000 1.071 174 L CA 1.530 56.410 54.840 0.066 0.000 0.751 174 L CB -0.536 41.545 42.059 0.036 0.000 0.889 174 L HN 0.301 nan 8.230 nan 0.000 0.432 175 M N 0.236 119.868 119.600 0.053 0.000 2.143 175 M HA -0.253 4.227 4.480 -0.000 0.000 0.258 175 M C 1.938 178.320 176.300 0.137 0.000 1.071 175 M CA 1.807 57.142 55.300 0.058 0.000 1.088 175 M CB -0.677 31.908 32.600 -0.025 0.000 1.360 175 M HN 0.190 nan 8.290 nan 0.000 0.404 176 N N -0.223 118.559 118.700 0.136 0.000 2.171 176 N HA -0.142 4.598 4.740 -0.000 0.000 0.184 176 N C 1.673 177.300 175.510 0.195 0.000 1.021 176 N CA 1.232 54.404 53.050 0.204 0.000 0.854 176 N CB -0.386 38.235 38.487 0.224 0.000 0.994 176 N HN 0.290 nan 8.380 nan 0.000 0.426 177 K N 0.837 121.338 120.400 0.168 0.000 2.209 177 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 177 K C 1.791 178.477 176.600 0.145 0.000 1.048 177 K CA 0.613 56.990 56.287 0.150 0.000 0.940 177 K CB -0.562 32.015 32.500 0.128 0.000 0.729 177 K HN 0.088 nan 8.250 nan 0.000 0.451 178 F N 0.669 120.645 119.950 0.044 0.000 2.039 178 F HA -0.134 4.393 4.527 -0.000 0.000 0.294 178 F C 1.998 177.844 175.800 0.077 0.000 1.130 178 F CA 1.952 59.980 58.000 0.047 0.000 1.189 178 F CB -0.899 38.095 39.000 -0.010 0.000 0.983 178 F HN 0.005 nan 8.300 nan 0.000 0.471 179 S N 0.670 116.280 115.700 -0.150 0.000 2.380 179 S HA -0.318 4.152 4.470 -0.000 0.000 0.229 179 S C 1.961 176.350 174.600 -0.351 0.000 1.043 179 S CA 1.519 59.541 58.200 -0.298 0.000 1.038 179 S CB -0.637 62.160 63.200 -0.671 0.000 0.872 179 S HN 0.520 nan 8.310 nan 0.000 0.456 180 Q N 1.028 120.699 119.800 -0.215 0.000 1.948 180 Q HA -0.124 4.216 4.340 -0.000 0.000 0.205 180 Q C 2.186 178.182 176.000 -0.006 0.000 0.992 180 Q CA 1.448 57.280 55.803 0.048 0.000 0.849 180 Q CB -0.553 28.299 28.738 0.190 0.000 0.918 180 Q HN 0.404 nan 8.270 nan 0.000 0.421 181 I N 0.729 121.280 120.570 -0.031 0.000 2.145 181 I HA -0.299 3.871 4.170 -0.000 0.000 0.244 181 I C 2.412 178.468 176.117 -0.101 0.000 1.075 181 I CA 1.298 62.572 61.300 -0.044 0.000 1.332 181 I CB -1.560 36.434 38.000 -0.011 0.000 1.033 181 I HN 0.173 nan 8.210 nan 0.000 0.410 182 F N 1.587 121.276 119.950 -0.435 0.000 2.010 182 F HA -0.227 4.300 4.527 -0.000 0.000 0.296 182 F C 2.550 178.153 175.800 -0.330 0.000 1.146 182 F CA 1.736 59.465 58.000 -0.451 0.000 1.181 182 F CB -0.703 37.892 39.000 -0.676 0.000 0.965 182 F HN -0.102 nan 8.300 nan 0.000 0.480 183 L N 0.140 121.246 121.223 -0.195 0.000 2.089 183 L HA -0.315 4.025 4.340 -0.000 0.000 0.213 183 L C 2.097 178.876 176.870 -0.151 0.000 1.079 183 L CA 1.909 56.596 54.840 -0.255 0.000 0.758 183 L CB -1.000 41.027 42.059 -0.053 0.000 0.891 183 L HN 0.303 nan 8.230 nan 0.000 0.433 184 N N 0.473 119.124 118.700 -0.082 0.000 2.453 184 N HA -0.103 4.637 4.740 -0.000 0.000 0.183 184 N C 1.613 177.060 175.510 -0.105 0.000 1.041 184 N CA 1.101 54.127 53.050 -0.040 0.000 0.900 184 N CB -0.008 38.480 38.487 0.002 0.000 0.961 184 N HN 0.229 nan 8.380 nan 0.000 0.443 185 G N -0.833 107.840 108.800 -0.211 0.000 2.985 185 G HA2 0.072 4.032 3.960 -0.000 0.000 0.209 185 G HA3 0.072 4.032 3.960 -0.000 0.000 0.209 185 G C 0.882 175.606 174.900 -0.293 0.000 1.165 185 G CA -0.073 44.883 45.100 -0.242 0.000 0.776 185 G HN 0.317 nan 8.290 nan 0.000 0.541 186 L N 0.773 121.807 121.223 -0.315 0.000 2.628 186 L HA 0.293 4.632 4.340 -0.000 0.000 0.229 186 L C 0.482 177.278 176.870 -0.122 0.000 1.137 186 L CA -0.085 54.575 54.840 -0.300 0.000 0.909 186 L CB 0.115 41.913 42.059 -0.435 0.000 1.137 186 L HN 0.042 nan 8.230 nan 0.000 0.470 187 S N 0.000 115.655 115.700 -0.076 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 187 S CB 0.000 63.221 63.200 0.034 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517