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 3c5y_1_M DATA FIRST_RESID 0 DATA SEQUENCE GXKIALIIEN SQAAKNAVVH EALTTVAEPL GHKVFNYGXY TAEDKASLTY DATA SEQUENCE VXNGLLAGIL LNSGAADFVV TGXGTGXGSX LAANAXPGVF CGLVIDPTDA DATA SEQUENCE FLFGQINDGN AISXPYSKGF GWAAELNLQD VYRKLFDGER GLGYPRERAE DATA SEQUENCE IXRKNRGILR ELKDASCRDX LTVLKTVDQD LLRAAIAGEK FAELFYPNCK DATA SEQUENCE DDAIANYLRS LD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 175.049 174.900 0.249 0.000 0.946 0 G CA 0.000 45.199 45.100 0.165 0.000 0.502 3 I N 2.348 123.063 120.570 0.242 0.000 2.362 3 I HA 0.500 4.670 4.170 0.000 0.000 0.289 3 I C -0.071 176.225 176.117 0.300 0.000 0.994 3 I CA -0.809 60.576 61.300 0.143 0.000 1.158 3 I CB 1.809 39.694 38.000 -0.191 0.000 1.315 3 I HN 0.589 nan 8.210 nan 0.000 0.451 4 A N 6.763 129.746 122.820 0.273 0.000 2.305 4 A HA 0.746 5.066 4.320 0.000 0.000 0.322 4 A C -0.986 176.743 177.584 0.242 0.000 1.187 4 A CA -0.490 51.734 52.037 0.312 0.000 0.825 4 A CB 1.237 20.336 19.000 0.165 0.000 1.164 4 A HN 0.627 nan 8.150 nan 0.000 0.498 5 L N 3.466 124.846 121.223 0.262 0.000 2.296 5 L HA 0.727 5.067 4.340 0.000 0.000 0.286 5 L C -0.969 175.988 176.870 0.145 0.000 1.023 5 L CA -0.129 54.820 54.840 0.181 0.000 0.812 5 L CB 0.662 42.803 42.059 0.137 0.000 1.223 5 L HN 0.564 nan 8.230 nan 0.000 0.421 6 I N 6.323 126.955 120.570 0.103 0.000 2.466 6 I HA 0.469 4.639 4.170 0.000 0.000 0.289 6 I C -0.934 175.212 176.117 0.048 0.000 1.026 6 I CA -0.496 60.837 61.300 0.055 0.000 1.078 6 I CB 1.846 39.863 38.000 0.028 0.000 1.249 6 I HN 0.365 nan 8.210 nan 0.000 0.429 7 I N 5.142 125.705 120.570 -0.012 0.000 2.498 7 I HA 0.323 4.493 4.170 0.000 0.000 0.290 7 I C -0.100 176.007 176.117 -0.015 0.000 1.032 7 I CA -0.657 60.637 61.300 -0.011 0.000 1.073 7 I CB 1.954 39.897 38.000 -0.095 0.000 1.251 7 I HN 0.598 nan 8.210 nan 0.000 0.426 8 E N 4.257 124.476 120.200 0.032 0.000 2.292 8 E HA 0.220 4.570 4.350 0.000 0.000 0.258 8 E C 0.661 177.272 176.600 0.018 0.000 1.115 8 E CA -0.519 55.900 56.400 0.031 0.000 0.929 8 E CB 0.365 30.113 29.700 0.080 0.000 1.161 8 E HN 0.590 nan 8.360 nan 0.000 0.453 9 N N 0.248 118.959 118.700 0.017 0.000 2.166 9 N HA -0.282 4.459 4.740 0.000 0.000 0.186 9 N C 1.376 176.896 175.510 0.017 0.000 1.019 9 N CA 1.757 54.813 53.050 0.010 0.000 0.856 9 N CB -0.418 38.074 38.487 0.008 0.000 0.993 9 N HN 0.476 nan 8.380 nan 0.000 0.426 10 S N -1.325 114.395 115.700 0.034 0.000 2.442 10 S HA -0.095 4.375 4.470 0.000 0.000 0.236 10 S C 1.331 175.941 174.600 0.017 0.000 1.007 10 S CA 0.655 58.873 58.200 0.030 0.000 0.965 10 S CB -0.145 63.079 63.200 0.041 0.000 0.773 10 S HN 0.344 nan 8.310 nan 0.000 0.504 11 Q N -0.176 119.632 119.800 0.014 0.000 2.159 11 Q HA 0.501 4.841 4.340 0.000 0.000 0.217 11 Q C 1.727 177.694 176.000 -0.055 0.000 0.818 11 Q CA 0.551 56.344 55.803 -0.017 0.000 1.008 11 Q CB 0.202 28.954 28.738 0.024 0.000 1.148 11 Q HN 0.601 nan 8.270 nan 0.000 0.491 12 A N 1.183 123.982 122.820 -0.034 0.000 1.986 12 A HA -0.149 4.171 4.320 0.000 0.000 0.220 12 A C 2.147 179.710 177.584 -0.036 0.000 1.171 12 A CA 1.886 53.897 52.037 -0.043 0.000 0.640 12 A CB -0.313 18.673 19.000 -0.023 0.000 0.811 12 A HN 0.341 nan 8.150 nan 0.000 0.451 13 A N -0.868 121.937 122.820 -0.025 0.000 2.121 13 A HA -0.044 4.276 4.320 0.000 0.000 0.218 13 A C 1.931 179.503 177.584 -0.021 0.000 1.154 13 A CA 1.393 53.426 52.037 -0.007 0.000 0.679 13 A CB -0.223 18.779 19.000 0.004 0.000 0.795 13 A HN 0.515 nan 8.150 nan 0.000 0.458 14 K N -0.222 120.133 120.400 -0.076 0.000 2.374 14 K HA 0.031 4.351 4.320 0.000 0.000 0.196 14 K C 1.407 177.925 176.600 -0.136 0.000 1.023 14 K CA 0.099 56.313 56.287 -0.122 0.000 1.103 14 K CB -0.048 32.291 32.500 -0.268 0.000 0.848 14 K HN 0.526 nan 8.250 nan 0.000 0.528 15 N N 2.153 120.789 118.700 -0.107 0.000 2.094 15 N HA -0.211 4.529 4.740 0.000 0.000 0.191 15 N C 1.656 177.180 175.510 0.024 0.000 1.023 15 N CA 1.631 54.631 53.050 -0.084 0.000 0.857 15 N CB 0.086 38.523 38.487 -0.083 0.000 1.013 15 N HN 0.156 nan 8.380 nan 0.000 0.426 16 A N 0.872 123.730 122.820 0.064 0.000 1.902 16 A HA -0.067 4.253 4.320 0.000 0.000 0.217 16 A C 2.600 180.260 177.584 0.125 0.000 1.181 16 A CA 1.497 53.610 52.037 0.126 0.000 0.623 16 A CB -0.834 18.229 19.000 0.105 0.000 0.818 16 A HN 0.213 nan 8.150 nan 0.000 0.443 17 V N -0.398 119.572 119.914 0.093 0.000 2.343 17 V HA -0.217 3.903 4.120 0.000 0.000 0.247 17 V C 2.579 178.761 176.094 0.148 0.000 1.051 17 V CA 1.982 64.355 62.300 0.122 0.000 1.036 17 V CB -0.590 31.326 31.823 0.156 0.000 0.654 17 V HN 0.388 nan 8.190 nan 0.000 0.451 18 V N -0.433 119.541 119.914 0.099 0.000 2.358 18 V HA -0.281 3.839 4.120 0.000 0.000 0.246 18 V C 2.341 178.563 176.094 0.214 0.000 1.047 18 V CA 2.338 64.717 62.300 0.132 0.000 1.035 18 V CB -0.929 30.828 31.823 -0.109 0.000 0.658 18 V HN 0.692 nan 8.190 nan 0.000 0.452 19 H N -0.027 119.079 119.070 0.059 0.000 2.387 19 H HA -0.198 4.358 4.556 0.000 0.000 0.299 19 H C 2.446 177.814 175.328 0.066 0.000 1.090 19 H CA 1.762 57.844 56.048 0.056 0.000 1.332 19 H CB 0.382 30.177 29.762 0.055 0.000 1.386 19 H HN 0.608 nan 8.280 nan 0.000 0.516 20 E N 0.316 120.538 120.200 0.038 0.000 2.072 20 E HA -0.127 4.223 4.350 0.000 0.000 0.191 20 E C 2.343 178.964 176.600 0.035 0.000 0.985 20 E CA 0.889 57.270 56.400 -0.031 0.000 0.801 20 E CB -0.102 29.614 29.700 0.027 0.000 0.750 20 E HN 0.502 nan 8.360 nan 0.000 0.452 21 A N 1.027 123.936 122.820 0.148 0.000 1.933 21 A HA -0.145 4.175 4.320 0.000 0.000 0.218 21 A C 2.128 179.907 177.584 0.325 0.000 1.175 21 A CA 1.270 53.461 52.037 0.255 0.000 0.628 21 A CB -0.608 18.607 19.000 0.358 0.000 0.814 21 A HN 0.399 nan 8.150 nan 0.000 0.444 22 L N 0.492 121.839 121.223 0.207 0.000 2.056 22 L HA -0.099 4.241 4.340 0.000 0.000 0.207 22 L C 2.712 179.533 176.870 -0.082 0.000 1.078 22 L CA 2.979 57.739 54.840 -0.134 0.000 0.749 22 L CB -1.090 40.826 42.059 -0.238 0.000 0.901 22 L HN 0.557 nan 8.230 nan 0.000 0.433 23 T N -5.213 109.278 114.554 -0.105 0.000 2.867 23 T HA -0.142 4.209 4.350 0.000 0.000 0.268 23 T C 1.794 176.466 174.700 -0.047 0.000 1.057 23 T CA 1.530 63.555 62.100 -0.126 0.000 1.136 23 T CB -1.100 67.614 68.868 -0.257 0.000 0.874 23 T HN 0.316 nan 8.240 nan 0.000 0.466 24 T N 1.690 116.241 114.554 -0.005 0.000 2.759 24 T HA -0.057 4.293 4.350 0.000 0.000 0.269 24 T C 2.015 176.754 174.700 0.065 0.000 1.042 24 T CA 1.427 63.544 62.100 0.029 0.000 1.140 24 T CB -0.453 68.448 68.868 0.055 0.000 0.864 24 T HN 0.298 nan 8.240 nan 0.000 0.455 25 V N 0.768 120.756 119.914 0.123 0.000 2.426 25 V HA 0.134 4.254 4.120 0.000 0.000 0.242 25 V C 2.738 178.925 176.094 0.155 0.000 1.036 25 V CA 1.238 63.642 62.300 0.173 0.000 1.044 25 V CB -0.854 31.155 31.823 0.310 0.000 0.688 25 V HN 0.462 nan 8.190 nan 0.000 0.462 26 A N -0.281 122.607 122.820 0.113 0.000 1.929 26 A HA -0.145 4.175 4.320 0.000 0.000 0.216 26 A C 2.116 179.728 177.584 0.046 0.000 1.176 26 A CA 1.440 53.539 52.037 0.104 0.000 0.628 26 A CB -0.359 18.581 19.000 -0.099 0.000 0.816 26 A HN 0.577 nan 8.150 nan 0.000 0.444 27 E N -0.331 119.864 120.200 -0.008 0.000 2.051 27 E HA -0.135 4.215 4.350 0.000 0.000 0.192 27 E C -0.732 175.838 176.600 -0.050 0.000 0.991 27 E CA 1.362 57.737 56.400 -0.042 0.000 0.799 27 E CB -0.801 28.865 29.700 -0.057 0.000 0.748 27 E HN 0.478 nan 8.360 nan 0.000 0.449 28 P HA -0.081 nan 4.420 nan 0.000 0.230 28 P C 0.838 178.105 177.300 -0.054 0.000 1.158 28 P CA 0.939 64.020 63.100 -0.031 0.000 0.769 28 P CB 0.058 31.755 31.700 -0.006 0.000 0.807 29 L N -2.039 119.136 121.223 -0.080 0.000 2.592 29 L HA 0.280 4.620 4.340 0.000 0.000 0.227 29 L C 1.471 178.110 176.870 -0.385 0.000 1.127 29 L CA 0.642 55.382 54.840 -0.167 0.000 0.884 29 L CB -0.676 41.337 42.059 -0.077 0.000 1.065 29 L HN 0.116 nan 8.230 nan 0.000 0.457 30 G N -1.065 107.560 108.800 -0.292 0.000 2.175 30 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 30 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 30 G C 0.198 174.935 174.900 -0.272 0.000 0.982 30 G CA -0.373 44.568 45.100 -0.265 0.000 0.641 30 G HN 0.367 nan 8.290 nan 0.000 0.527 31 H N 0.026 119.063 119.070 -0.055 0.000 2.495 31 H HA 0.614 5.170 4.556 0.000 0.000 0.350 31 H C 0.211 175.484 175.328 -0.092 0.000 1.202 31 H CA 0.028 56.027 56.048 -0.081 0.000 1.322 31 H CB 1.366 31.026 29.762 -0.171 0.000 1.544 31 H HN 0.296 nan 8.280 nan 0.000 0.565 32 K N 1.150 121.594 120.400 0.074 0.000 2.292 32 K HA 0.424 4.744 4.320 0.000 0.000 0.257 32 K C -1.335 175.197 176.600 -0.113 0.000 0.940 32 K CA -0.620 55.620 56.287 -0.079 0.000 0.811 32 K CB 1.179 33.638 32.500 -0.070 0.000 1.120 32 K HN 0.243 nan 8.250 nan 0.000 0.428 33 V N 5.023 124.793 119.914 -0.239 0.000 2.435 33 V HA 0.469 4.589 4.120 0.000 0.000 0.290 33 V C -0.957 174.988 176.094 -0.248 0.000 1.030 33 V CA -0.692 61.548 62.300 -0.099 0.000 0.881 33 V CB 0.937 32.754 31.823 -0.010 0.000 0.983 33 V HN 0.590 nan 8.190 nan 0.000 0.445 34 F N 2.905 122.915 119.950 0.100 0.000 2.445 34 F HA 0.433 4.960 4.527 0.000 0.000 0.348 34 F C 0.349 176.194 175.800 0.075 0.000 1.125 34 F CA -0.786 57.252 58.000 0.063 0.000 0.983 34 F CB 1.258 40.322 39.000 0.105 0.000 1.198 34 F HN 0.406 nan 8.300 nan 0.000 0.436 35 N N 2.806 121.548 118.700 0.069 0.000 2.439 35 N HA 0.074 4.814 4.740 0.000 0.000 0.243 35 N C -0.053 175.498 175.510 0.069 0.000 1.088 35 N CA -0.064 52.974 53.050 -0.020 0.000 0.940 35 N CB 0.178 38.425 38.487 -0.400 0.000 1.180 35 N HN 0.471 nan 8.380 nan 0.000 0.505 36 Y N 2.387 122.709 120.300 0.036 0.000 2.502 36 Y HA 0.231 4.781 4.550 0.000 0.000 0.295 36 Y C 1.750 177.520 175.900 -0.216 0.000 1.193 36 Y CA 0.697 58.822 58.100 0.042 0.000 1.295 36 Y CB -0.291 38.216 38.460 0.079 0.000 1.059 36 Y HN 0.723 nan 8.280 nan 0.000 0.514 40 T N -2.173 112.456 114.554 0.125 0.000 2.843 40 T HA 0.733 5.083 4.350 0.000 0.000 0.302 40 T C 0.783 175.508 174.700 0.042 0.000 1.232 40 T CA -0.225 61.919 62.100 0.074 0.000 1.009 40 T CB 1.862 70.778 68.868 0.080 0.000 1.254 40 T HN 0.216 nan 8.240 nan 0.000 0.504 41 A N 0.182 123.021 122.820 0.030 0.000 2.070 41 A HA 0.085 4.406 4.320 0.000 0.000 0.220 41 A C 1.630 179.228 177.584 0.024 0.000 1.159 41 A CA 1.378 53.427 52.037 0.020 0.000 0.656 41 A CB -0.840 18.171 19.000 0.018 0.000 0.800 41 A HN 0.849 nan 8.150 nan 0.000 0.453 42 E N 0.761 120.981 120.200 0.034 0.000 2.479 42 E HA 0.091 4.441 4.350 0.000 0.000 0.193 42 E C -0.683 175.942 176.600 0.040 0.000 1.049 42 E CA -0.178 56.241 56.400 0.033 0.000 0.870 42 E CB -0.012 29.706 29.700 0.031 0.000 0.944 42 E HN 0.446 nan 8.360 nan 0.000 0.492 43 D N 0.603 121.035 120.400 0.054 0.000 2.533 43 D HA -0.066 4.574 4.640 0.000 0.000 0.236 43 D C 1.064 177.391 176.300 0.045 0.000 1.137 43 D CA 0.145 54.187 54.000 0.069 0.000 0.867 43 D CB 1.029 41.882 40.800 0.089 0.000 1.170 43 D HN -0.219 nan 8.370 nan 0.000 0.474 44 K N 1.315 121.742 120.400 0.044 0.000 2.097 44 K HA 0.004 4.324 4.320 0.000 0.000 0.206 44 K C 1.054 177.667 176.600 0.021 0.000 1.049 44 K CA 1.048 57.351 56.287 0.028 0.000 0.933 44 K CB -0.096 32.419 32.500 0.025 0.000 0.717 44 K HN 0.579 nan 8.250 nan 0.000 0.442 45 A N 1.639 124.479 122.820 0.032 0.000 2.666 45 A HA 0.426 4.746 4.320 0.000 0.000 0.312 45 A C 0.206 177.795 177.584 0.008 0.000 1.471 45 A CA -0.182 51.866 52.037 0.018 0.000 1.134 45 A CB -0.057 18.963 19.000 0.034 0.000 1.129 45 A HN 0.222 nan 8.150 nan 0.000 0.539 46 S N 2.540 118.236 115.700 -0.006 0.000 2.554 46 S HA 0.712 5.182 4.470 0.000 0.000 0.278 46 S C -0.314 174.268 174.600 -0.030 0.000 1.242 46 S CA -0.444 57.747 58.200 -0.014 0.000 1.051 46 S CB 0.227 63.420 63.200 -0.011 0.000 0.986 46 S HN 0.551 nan 8.310 nan 0.000 0.502 47 L N 3.392 124.596 121.223 -0.032 0.000 2.342 47 L HA 0.577 4.918 4.340 0.000 0.000 0.271 47 L C 0.505 177.355 176.870 -0.034 0.000 1.008 47 L CA -0.893 53.922 54.840 -0.042 0.000 0.818 47 L CB 2.375 44.411 42.059 -0.038 0.000 1.296 47 L HN 0.798 nan 8.230 nan 0.000 0.427 48 T N -3.035 111.481 114.554 -0.064 0.000 2.937 48 T HA 0.266 4.616 4.350 0.000 0.000 0.283 48 T C 0.822 175.484 174.700 -0.064 0.000 1.012 48 T CA -0.484 61.567 62.100 -0.083 0.000 0.997 48 T CB 0.919 69.666 68.868 -0.202 0.000 1.136 48 T HN 0.568 nan 8.240 nan 0.000 0.551 49 Y N 0.302 120.589 120.300 -0.022 0.000 2.497 49 Y HA 0.321 4.871 4.550 0.000 0.000 0.292 49 Y C 0.602 176.483 175.900 -0.031 0.000 1.137 49 Y CA -0.470 57.617 58.100 -0.022 0.000 1.285 49 Y CB -1.215 37.234 38.460 -0.018 0.000 0.991 49 Y HN 0.325 nan 8.280 nan 0.000 0.556 53 G N 1.352 110.143 108.800 -0.015 0.000 2.402 53 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 53 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 53 G C 1.453 176.316 174.900 -0.060 0.000 1.162 53 G CA 1.184 46.267 45.100 -0.028 0.000 0.777 53 G HN 0.195 nan 8.290 nan 0.000 0.539 54 L N 0.194 121.374 121.223 -0.071 0.000 2.017 54 L HA 0.082 4.422 4.340 0.000 0.000 0.208 54 L C 2.517 179.328 176.870 -0.099 0.000 1.073 54 L CA 1.474 56.263 54.840 -0.085 0.000 0.745 54 L CB -0.713 41.290 42.059 -0.094 0.000 0.894 54 L HN 0.178 nan 8.230 nan 0.000 0.432 55 L N 0.116 121.273 121.223 -0.109 0.000 2.012 55 L HA -0.110 4.230 4.340 0.000 0.000 0.210 55 L C 2.560 179.350 176.870 -0.134 0.000 1.073 55 L CA 2.131 56.891 54.840 -0.134 0.000 0.748 55 L CB -1.305 40.672 42.059 -0.135 0.000 0.891 55 L HN 0.319 nan 8.230 nan 0.000 0.431 56 A N -0.626 122.129 122.820 -0.109 0.000 1.917 56 A HA -0.164 4.156 4.320 0.000 0.000 0.219 56 A C 2.342 179.871 177.584 -0.092 0.000 1.182 56 A CA 1.818 53.794 52.037 -0.102 0.000 0.633 56 A CB -1.577 17.376 19.000 -0.078 0.000 0.819 56 A HN 0.547 nan 8.150 nan 0.000 0.448 57 G N -0.320 108.428 108.800 -0.086 0.000 2.408 57 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 57 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 57 G C 1.520 176.389 174.900 -0.051 0.000 1.150 57 G CA 1.002 46.056 45.100 -0.075 0.000 0.776 57 G HN 0.489 nan 8.290 nan 0.000 0.542 58 I N 0.382 120.917 120.570 -0.058 0.000 2.179 58 I HA -0.129 4.041 4.170 0.000 0.000 0.242 58 I C 2.672 178.813 176.117 0.038 0.000 1.088 58 I CA 0.791 62.076 61.300 -0.026 0.000 1.357 58 I CB -0.180 37.762 38.000 -0.097 0.000 1.051 58 I HN 0.126 nan 8.210 nan 0.000 0.409 59 L N -0.052 121.158 121.223 -0.023 0.000 2.056 59 L HA -0.180 4.160 4.340 0.000 0.000 0.207 59 L C 2.480 179.351 176.870 0.002 0.000 1.078 59 L CA 1.196 56.034 54.840 -0.002 0.000 0.749 59 L CB -0.500 41.463 42.059 -0.159 0.000 0.901 59 L HN 0.253 nan 8.230 nan 0.000 0.433 60 L N -0.475 120.735 121.223 -0.021 0.000 2.044 60 L HA -0.129 4.211 4.340 0.000 0.000 0.205 60 L C 2.332 179.208 176.870 0.010 0.000 1.075 60 L CA 0.996 55.830 54.840 -0.010 0.000 0.747 60 L CB -0.573 41.470 42.059 -0.027 0.000 0.903 60 L HN 0.313 nan 8.230 nan 0.000 0.435 61 N N -0.232 118.475 118.700 0.010 0.000 2.381 61 N HA -0.130 4.610 4.740 0.000 0.000 0.182 61 N C 1.925 177.458 175.510 0.039 0.000 1.025 61 N CA 1.632 54.694 53.050 0.020 0.000 0.888 61 N CB -0.005 38.487 38.487 0.008 0.000 0.965 61 N HN 0.380 nan 8.380 nan 0.000 0.438 62 S N -0.979 114.759 115.700 0.063 0.000 2.524 62 S HA 0.213 4.683 4.470 0.000 0.000 0.216 62 S C 1.511 176.107 174.600 -0.006 0.000 0.987 62 S CA 0.663 58.904 58.200 0.069 0.000 0.909 62 S CB 0.437 63.753 63.200 0.192 0.000 0.781 62 S HN 0.358 nan 8.310 nan 0.000 0.521 63 G N 0.909 109.703 108.800 -0.010 0.000 2.179 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 63 G C 1.039 175.884 174.900 -0.092 0.000 0.977 63 G CA 0.201 45.279 45.100 -0.036 0.000 0.641 63 G HN 1.218 nan 8.290 nan 0.000 0.533 64 A N -0.522 122.221 122.820 -0.127 0.000 2.019 64 A HA 0.563 4.883 4.320 0.000 0.000 0.219 64 A C 1.564 179.010 177.584 -0.229 0.000 1.164 64 A CA 2.270 54.168 52.037 -0.232 0.000 0.644 64 A CB -0.168 18.703 19.000 -0.216 0.000 0.805 64 A HN 2.255 nan 8.150 nan 0.000 0.449 65 A N -1.311 121.441 122.820 -0.113 0.000 2.475 65 A HA 0.575 4.896 4.320 0.000 0.000 0.301 65 A C -0.273 177.320 177.584 0.014 0.000 1.059 65 A CA -0.340 51.661 52.037 -0.060 0.000 0.710 65 A CB 0.919 19.902 19.000 -0.028 0.000 1.288 65 A HN 0.080 nan 8.150 nan 0.000 0.408 66 D N -0.188 120.256 120.400 0.073 0.000 2.327 66 D HA 0.187 4.827 4.640 0.000 0.000 0.205 66 D C -0.795 175.631 176.300 0.210 0.000 0.989 66 D CA 1.407 55.478 54.000 0.118 0.000 0.873 66 D CB 0.450 41.325 40.800 0.125 0.000 0.955 66 D HN 0.357 nan 8.370 nan 0.000 0.515 67 F N 0.524 120.501 119.950 0.046 0.000 2.628 67 F HA 0.328 4.855 4.527 0.000 0.000 0.309 67 F C -1.458 174.397 175.800 0.091 0.000 1.108 67 F CA -0.874 57.184 58.000 0.097 0.000 0.971 67 F CB 1.772 40.848 39.000 0.126 0.000 1.279 67 F HN -0.435 nan 8.300 nan 0.000 0.441 68 V N 5.309 125.172 119.914 -0.084 0.000 2.540 68 V HA 0.593 4.713 4.120 0.000 0.000 0.302 68 V C -1.038 175.164 176.094 0.180 0.000 1.035 68 V CA -0.838 61.499 62.300 0.061 0.000 0.873 68 V CB 1.850 33.644 31.823 -0.047 0.000 0.992 68 V HN 0.549 nan 8.190 nan 0.000 0.428 69 V N 4.209 124.296 119.914 0.289 0.000 2.357 69 V HA 0.676 4.796 4.120 0.000 0.000 0.284 69 V C 0.158 176.406 176.094 0.257 0.000 1.018 69 V CA 0.062 62.568 62.300 0.344 0.000 0.841 69 V CB 1.481 33.539 31.823 0.392 0.000 0.991 69 V HN 1.021 nan 8.190 nan 0.000 0.437 70 T N 2.732 117.429 114.554 0.239 0.000 2.572 70 T HA 0.943 5.293 4.350 0.000 0.000 0.274 70 T C -0.211 174.652 174.700 0.271 0.000 0.949 70 T CA 0.222 62.457 62.100 0.225 0.000 1.126 70 T CB 1.774 70.710 68.868 0.112 0.000 1.478 70 T HN 1.439 nan 8.240 nan 0.000 0.492 74 T N -1.409 113.080 114.554 -0.109 0.000 2.990 74 T HA 0.509 4.859 4.350 0.000 0.000 0.249 74 T C 1.403 176.005 174.700 -0.164 0.000 1.039 74 T CA 1.328 63.357 62.100 -0.118 0.000 1.036 74 T CB 1.176 69.982 68.868 -0.104 0.000 0.994 74 T HN 2.033 nan 8.240 nan 0.000 0.489 81 A N 0.692 123.548 122.820 0.061 0.000 1.898 81 A HA 0.040 4.360 4.320 0.000 0.000 0.216 81 A C 2.291 179.870 177.584 -0.008 0.000 1.181 81 A CA 2.174 54.240 52.037 0.050 0.000 0.620 81 A CB -0.543 18.521 19.000 0.106 0.000 0.819 81 A HN 0.416 nan 8.150 nan 0.000 0.442 82 A N 0.202 123.012 122.820 -0.016 0.000 1.902 82 A HA -0.179 4.141 4.320 0.000 0.000 0.217 82 A C 1.853 179.385 177.584 -0.087 0.000 1.181 82 A CA 1.615 53.620 52.037 -0.053 0.000 0.623 82 A CB -0.615 18.354 19.000 -0.051 0.000 0.818 82 A HN 0.533 nan 8.150 nan 0.000 0.443 83 N N 0.387 119.043 118.700 -0.074 0.000 2.520 83 N HA 0.044 4.784 4.740 0.000 0.000 0.185 83 N C 0.899 176.346 175.510 -0.106 0.000 1.068 83 N CA 0.801 53.790 53.050 -0.102 0.000 0.911 83 N CB -0.435 38.019 38.487 -0.054 0.000 0.961 83 N HN 0.546 nan 8.380 nan 0.000 0.446 87 G N -0.076 108.605 108.800 -0.198 0.000 2.180 87 G HA2 -0.170 3.790 3.960 0.000 0.000 0.263 87 G HA3 -0.170 3.790 3.960 0.000 0.000 0.263 87 G C -0.109 174.649 174.900 -0.236 0.000 0.989 87 G CA 0.419 45.450 45.100 -0.115 0.000 0.692 87 G HN 0.688 nan 8.290 nan 0.000 0.526 88 V N 0.298 119.909 119.914 -0.506 0.000 2.398 88 V HA 0.716 4.836 4.120 0.000 0.000 0.286 88 V C -0.403 175.257 176.094 -0.725 0.000 1.026 88 V CA -0.636 61.423 62.300 -0.402 0.000 0.868 88 V CB 1.309 32.990 31.823 -0.236 0.000 0.982 88 V HN 0.212 nan 8.190 nan 0.000 0.443 89 F N 3.620 123.570 119.950 -0.000 0.000 2.532 89 F HA 0.444 4.971 4.527 0.000 0.000 0.365 89 F C 0.044 175.908 175.800 0.107 0.000 1.112 89 F CA -0.379 57.650 58.000 0.047 0.000 1.082 89 F CB 1.394 40.418 39.000 0.041 0.000 1.319 89 F HN 0.462 nan 8.300 nan 0.000 0.457 90 C N 3.204 122.601 119.300 0.161 0.000 2.281 90 C HA 0.850 5.310 4.460 0.000 0.000 0.323 90 C C 0.752 175.752 174.990 0.016 0.000 1.270 90 C CA -0.271 58.784 59.018 0.060 0.000 1.559 90 C CB -0.581 27.140 27.740 -0.032 0.000 2.239 90 C HN 0.972 nan 8.230 nan 0.000 0.488 91 G N 4.368 113.035 108.800 -0.222 0.000 2.476 91 G HA2 0.538 4.498 3.960 0.000 0.000 0.286 91 G HA3 0.538 4.498 3.960 0.000 0.000 0.286 91 G C -1.117 173.574 174.900 -0.349 0.000 1.177 91 G CA -0.459 44.358 45.100 -0.470 0.000 0.870 91 G HN 0.804 nan 8.290 nan 0.000 0.528 92 L N 2.184 123.265 121.223 -0.237 0.000 2.295 92 L HA 0.571 4.911 4.340 0.000 0.000 0.281 92 L C -0.518 176.247 176.870 -0.175 0.000 1.018 92 L CA -0.466 54.270 54.840 -0.174 0.000 0.841 92 L CB 1.480 43.471 42.059 -0.113 0.000 1.218 92 L HN 0.209 nan 8.230 nan 0.000 0.424 93 V N 6.459 126.264 119.914 -0.181 0.000 2.459 93 V HA 0.399 4.519 4.120 0.000 0.000 0.295 93 V C 0.562 176.600 176.094 -0.094 0.000 1.029 93 V CA -0.476 61.741 62.300 -0.138 0.000 0.874 93 V CB 1.661 33.388 31.823 -0.159 0.000 0.985 93 V HN 0.680 nan 8.190 nan 0.000 0.438 94 I N 2.315 122.845 120.570 -0.067 0.000 3.345 94 I HA 0.217 4.387 4.170 0.000 0.000 0.258 94 I C 0.686 176.775 176.117 -0.045 0.000 1.134 94 I CA 0.710 61.978 61.300 -0.052 0.000 1.457 94 I CB -0.154 37.821 38.000 -0.042 0.000 1.425 94 I HN 0.833 nan 8.210 nan 0.000 0.461 95 D N 0.616 120.993 120.400 -0.039 0.000 2.553 95 D HA 0.321 4.961 4.640 0.000 0.000 0.249 95 D C -2.453 173.829 176.300 -0.029 0.000 1.062 95 D CA -1.758 52.220 54.000 -0.038 0.000 1.085 95 D CB 0.815 41.596 40.800 -0.031 0.000 1.350 95 D HN -0.204 nan 8.370 nan 0.000 0.575 96 P HA 0.036 nan 4.420 nan 0.000 0.229 96 P C 0.900 178.217 177.300 0.028 0.000 1.160 96 P CA 0.992 64.083 63.100 -0.014 0.000 0.777 96 P CB 0.178 31.859 31.700 -0.032 0.000 0.814 97 T N -0.740 113.822 114.554 0.014 0.000 2.851 97 T HA -0.090 4.260 4.350 0.000 0.000 0.262 97 T C 1.276 176.027 174.700 0.084 0.000 1.043 97 T CA 1.233 63.357 62.100 0.041 0.000 1.140 97 T CB -0.802 68.056 68.868 -0.017 0.000 0.872 97 T HN 0.104 nan 8.240 nan 0.000 0.446 98 D N 1.695 122.120 120.400 0.043 0.000 2.116 98 D HA -0.081 4.559 4.640 0.000 0.000 0.193 98 D C 2.351 178.700 176.300 0.083 0.000 0.998 98 D CA 1.396 55.423 54.000 0.045 0.000 0.836 98 D CB -0.479 40.324 40.800 0.004 0.000 0.951 98 D HN 0.397 nan 8.370 nan 0.000 0.449 99 A N 0.604 123.466 122.820 0.070 0.000 1.877 99 A HA -0.185 4.135 4.320 0.000 0.000 0.216 99 A C 2.156 179.823 177.584 0.139 0.000 1.186 99 A CA 1.311 53.405 52.037 0.094 0.000 0.620 99 A CB -1.116 17.902 19.000 0.030 0.000 0.822 99 A HN 0.250 nan 8.150 nan 0.000 0.443 100 F N 0.857 120.808 119.950 0.001 0.000 2.065 100 F HA -0.225 4.302 4.527 0.000 0.000 0.298 100 F C 1.930 177.731 175.800 0.002 0.000 1.112 100 F CA 2.118 60.108 58.000 -0.017 0.000 1.212 100 F CB -0.438 38.521 39.000 -0.068 0.000 0.975 100 F HN 0.153 nan 8.300 nan 0.000 0.476 101 L N -1.136 120.011 121.223 -0.127 0.000 2.093 101 L HA -0.191 4.149 4.340 0.000 0.000 0.208 101 L C 2.459 179.273 176.870 -0.094 0.000 1.085 101 L CA 1.340 56.063 54.840 -0.195 0.000 0.755 101 L CB -1.009 41.033 42.059 -0.027 0.000 0.904 101 L HN 0.245 nan 8.230 nan 0.000 0.435 102 F N 1.325 121.211 119.950 -0.106 0.000 2.126 102 F HA -0.175 4.352 4.527 0.000 0.000 0.299 102 F C 2.182 177.940 175.800 -0.071 0.000 1.096 102 F CA 1.684 59.654 58.000 -0.051 0.000 1.255 102 F CB -0.631 38.371 39.000 0.004 0.000 0.997 102 F HN -0.025 nan 8.300 nan 0.000 0.479 103 G N -0.871 107.853 108.800 -0.126 0.000 2.421 103 G HA2 -0.147 3.813 3.960 0.000 0.000 0.217 103 G HA3 -0.147 3.813 3.960 0.000 0.000 0.217 103 G C 1.426 176.159 174.900 -0.278 0.000 1.143 103 G CA 0.485 45.452 45.100 -0.222 0.000 0.784 103 G HN 0.355 nan 8.290 nan 0.000 0.541 104 Q N -0.220 119.362 119.800 -0.363 0.000 2.250 104 Q HA 0.231 4.572 4.340 0.000 0.000 0.200 104 Q C 2.550 178.426 176.000 -0.208 0.000 0.941 104 Q CA 0.459 56.068 55.803 -0.323 0.000 0.872 104 Q CB 0.205 28.625 28.738 -0.530 0.000 0.965 104 Q HN 0.551 nan 8.270 nan 0.000 0.480 105 I N 0.069 120.519 120.570 -0.200 0.000 2.556 105 I HA -0.106 4.064 4.170 0.000 0.000 0.251 105 I C 0.931 176.949 176.117 -0.166 0.000 1.105 105 I CA 0.801 62.026 61.300 -0.126 0.000 1.436 105 I CB 0.092 38.060 38.000 -0.054 0.000 1.139 105 I HN 0.124 nan 8.210 nan 0.000 0.438 106 N N -0.408 118.134 118.700 -0.264 0.000 2.414 106 N HA -0.057 4.683 4.740 0.000 0.000 0.177 106 N C -0.079 175.165 175.510 -0.444 0.000 1.062 106 N CA 0.087 52.945 53.050 -0.320 0.000 0.890 106 N CB 0.284 38.582 38.487 -0.315 0.000 1.070 106 N HN 0.040 nan 8.380 nan 0.000 0.454 107 D N 0.630 120.709 120.400 -0.534 0.000 2.704 107 D HA -0.132 4.508 4.640 0.000 0.000 0.232 107 D C 0.266 176.350 176.300 -0.360 0.000 1.183 107 D CA 0.827 54.587 54.000 -0.401 0.000 0.647 107 D CB -1.188 39.485 40.800 -0.213 0.000 1.013 107 D HN 0.378 nan 8.370 nan 0.000 0.415 108 G N 0.589 109.018 108.800 -0.618 0.000 2.621 108 G HA2 0.333 4.293 3.960 0.000 0.000 0.271 108 G HA3 0.333 4.293 3.960 0.000 0.000 0.271 108 G C 0.956 175.937 174.900 0.136 0.000 1.236 108 G CA -0.045 44.998 45.100 -0.096 0.000 0.958 108 G HN 0.389 nan 8.290 nan 0.000 0.512 109 N N -1.463 117.292 118.700 0.092 0.000 2.200 109 N HA 0.473 5.213 4.740 0.000 0.000 0.224 109 N C -0.151 174.885 175.510 -0.790 0.000 1.179 109 N CA 0.198 53.133 53.050 -0.191 0.000 0.877 109 N CB 0.999 39.491 38.487 0.010 0.000 1.072 109 N HN 0.698 nan 8.380 nan 0.000 0.519 110 A N 0.403 122.841 122.820 -0.637 0.000 2.605 110 A HA 0.699 5.019 4.320 0.000 0.000 0.294 110 A C -1.461 175.982 177.584 -0.236 0.000 1.062 110 A CA -1.002 50.683 52.037 -0.588 0.000 0.682 110 A CB 0.973 19.830 19.000 -0.239 0.000 1.278 110 A HN 0.358 nan 8.150 nan 0.000 0.410 111 I N -1.376 119.139 120.570 -0.092 0.000 2.769 111 I HA 0.882 5.052 4.170 0.000 0.000 0.298 111 I C -0.441 175.676 176.117 0.000 0.000 1.128 111 I CA -0.518 60.745 61.300 -0.061 0.000 1.031 111 I CB 2.109 40.139 38.000 0.051 0.000 1.235 111 I HN 0.595 nan 8.210 nan 0.000 0.423 115 Y N 0.105 120.354 120.300 -0.084 0.000 2.467 115 Y HA 0.157 4.707 4.550 0.000 0.000 0.250 115 Y C 2.114 177.756 175.900 -0.430 0.000 1.155 115 Y CA 0.727 58.581 58.100 -0.410 0.000 1.249 115 Y CB 0.518 38.725 38.460 -0.422 0.000 1.146 115 Y HN 0.483 nan 8.280 nan 0.000 0.524 116 S N -1.107 114.595 115.700 0.002 0.000 3.039 116 S HA 0.119 4.589 4.470 0.000 0.000 0.251 116 S C 0.655 175.326 174.600 0.118 0.000 1.064 116 S CA -0.447 57.789 58.200 0.060 0.000 0.822 116 S CB -0.138 63.076 63.200 0.023 0.000 0.802 116 S HN 0.088 nan 8.310 nan 0.000 0.519 117 K N 1.910 122.348 120.400 0.064 0.000 2.436 117 K HA 0.373 4.693 4.320 0.000 0.000 0.282 117 K C 1.093 177.749 176.600 0.093 0.000 1.044 117 K CA 1.001 57.319 56.287 0.053 0.000 1.028 117 K CB -0.314 32.190 32.500 0.007 0.000 0.919 117 K HN 0.725 nan 8.250 nan 0.000 0.474 118 G N 3.994 112.843 108.800 0.082 0.000 2.184 118 G HA2 -0.303 3.657 3.960 0.000 0.000 0.264 118 G HA3 -0.303 3.657 3.960 0.000 0.000 0.264 118 G C -0.065 174.898 174.900 0.104 0.000 0.975 118 G CA 0.110 45.250 45.100 0.067 0.000 0.642 118 G HN 0.632 nan 8.290 nan 0.000 0.536 119 F N 2.731 122.698 119.950 0.029 0.000 2.515 119 F HA 0.552 5.079 4.527 0.000 0.000 0.353 119 F C 1.135 176.974 175.800 0.064 0.000 1.213 119 F CA 0.634 58.672 58.000 0.063 0.000 1.194 119 F CB 0.068 39.127 39.000 0.099 0.000 1.488 119 F HN 0.255 nan 8.300 nan 0.000 0.619 120 G N 2.524 111.307 108.800 -0.028 0.000 3.234 120 G HA2 0.118 4.078 3.960 0.000 0.000 0.159 120 G HA3 0.118 4.078 3.960 0.000 0.000 0.159 120 G C -1.185 173.752 174.900 0.061 0.000 1.175 120 G CA -0.639 44.473 45.100 0.020 0.000 0.900 120 G HN 0.226 nan 8.290 nan 0.000 0.621 121 W N 0.766 122.021 121.300 -0.075 0.000 2.343 121 W HA 0.359 5.019 4.660 0.000 0.000 0.337 121 W C 1.229 177.674 176.519 -0.124 0.000 1.320 121 W CA 0.796 58.094 57.345 -0.078 0.000 1.290 121 W CB -0.522 28.909 29.460 -0.047 0.000 1.206 121 W HN 1.289 nan 8.180 nan 0.000 0.565 122 A N 1.990 124.853 122.820 0.071 0.000 2.979 122 A HA -0.226 4.095 4.320 0.000 0.000 0.260 122 A C 1.748 179.256 177.584 -0.127 0.000 1.282 122 A CA 1.662 53.679 52.037 -0.033 0.000 0.971 122 A CB -1.933 17.068 19.000 0.002 0.000 1.124 122 A HN 1.268 nan 8.150 nan 0.000 0.826 123 A N 0.248 122.901 122.820 -0.278 0.000 1.972 123 A HA -0.058 4.262 4.320 0.000 0.000 0.219 123 A C 1.859 179.208 177.584 -0.392 0.000 1.169 123 A CA 1.988 53.697 52.037 -0.548 0.000 0.635 123 A CB -0.415 17.734 19.000 -1.418 0.000 0.810 123 A HN 1.233 nan 8.150 nan 0.000 0.446 124 E N 0.704 120.768 120.200 -0.225 0.000 2.274 124 E HA -0.114 4.236 4.350 0.000 0.000 0.194 124 E C 1.727 178.318 176.600 -0.016 0.000 0.996 124 E CA 1.007 57.400 56.400 -0.012 0.000 0.840 124 E CB -0.636 29.106 29.700 0.069 0.000 0.772 124 E HN 0.636 nan 8.360 nan 0.000 0.491 125 L N 0.688 121.878 121.223 -0.054 0.000 2.179 125 L HA -0.014 4.326 4.340 0.000 0.000 0.208 125 L C 2.465 179.295 176.870 -0.067 0.000 1.096 125 L CA 1.115 55.929 54.840 -0.043 0.000 0.779 125 L CB -0.517 41.517 42.059 -0.042 0.000 0.922 125 L HN 0.151 nan 8.230 nan 0.000 0.443 126 N N 0.639 119.283 118.700 -0.093 0.000 2.244 126 N HA -0.156 4.584 4.740 0.000 0.000 0.183 126 N C 1.869 177.287 175.510 -0.154 0.000 1.016 126 N CA 1.117 54.105 53.050 -0.103 0.000 0.866 126 N CB -0.061 38.365 38.487 -0.102 0.000 0.980 126 N HN 0.201 nan 8.380 nan 0.000 0.430 127 L N 0.118 121.240 121.223 -0.168 0.000 2.046 127 L HA -0.191 4.149 4.340 0.000 0.000 0.208 127 L C 2.438 178.931 176.870 -0.628 0.000 1.077 127 L CA 1.285 55.892 54.840 -0.388 0.000 0.747 127 L CB -0.529 41.447 42.059 -0.137 0.000 0.896 127 L HN 0.376 nan 8.230 nan 0.000 0.432 128 Q N -0.305 119.367 119.800 -0.215 0.000 2.084 128 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 128 Q C 1.851 177.822 176.000 -0.048 0.000 0.978 128 Q CA 1.503 57.292 55.803 -0.024 0.000 0.844 128 Q CB -0.103 28.670 28.738 0.059 0.000 0.898 128 Q HN 0.485 nan 8.270 nan 0.000 0.426 129 D N 0.059 120.408 120.400 -0.085 0.000 2.104 129 D HA -0.133 4.507 4.640 0.000 0.000 0.194 129 D C 2.010 178.264 176.300 -0.077 0.000 0.994 129 D CA 0.949 54.914 54.000 -0.058 0.000 0.830 129 D CB -0.189 40.575 40.800 -0.060 0.000 0.959 129 D HN 0.034 nan 8.370 nan 0.000 0.452 130 V N 0.833 120.647 119.914 -0.166 0.000 2.287 130 V HA -0.271 3.849 4.120 0.000 0.000 0.248 130 V C 2.191 178.205 176.094 -0.134 0.000 1.053 130 V CA 1.438 63.635 62.300 -0.173 0.000 1.027 130 V CB -0.704 30.977 31.823 -0.237 0.000 0.646 130 V HN 0.161 nan 8.190 nan 0.000 0.447 131 Y N 0.589 120.863 120.300 -0.044 0.000 2.224 131 Y HA -0.127 4.423 4.550 0.000 0.000 0.289 131 Y C 2.618 178.449 175.900 -0.114 0.000 1.146 131 Y CA 0.852 58.884 58.100 -0.114 0.000 1.182 131 Y CB -0.843 37.743 38.460 0.210 0.000 0.983 131 Y HN 0.173 nan 8.280 nan 0.000 0.524 132 R N 0.070 120.651 120.500 0.134 0.000 2.152 132 R HA -0.123 4.217 4.340 0.000 0.000 0.232 132 R C 1.961 178.295 176.300 0.056 0.000 1.117 132 R CA 0.997 57.163 56.100 0.110 0.000 0.981 132 R CB -0.038 30.313 30.300 0.085 0.000 0.870 132 R HN 0.176 nan 8.270 nan 0.000 0.451 133 K N 0.450 120.855 120.400 0.009 0.000 2.228 133 K HA -0.006 4.314 4.320 0.000 0.000 0.202 133 K C 1.987 178.573 176.600 -0.023 0.000 1.051 133 K CA 0.854 57.167 56.287 0.045 0.000 0.960 133 K CB 0.070 32.619 32.500 0.081 0.000 0.743 133 K HN 0.244 nan 8.250 nan 0.000 0.458 134 L N -0.891 120.192 121.223 -0.234 0.000 2.249 134 L HA 0.049 4.390 4.340 0.000 0.000 0.207 134 L C 1.131 177.758 176.870 -0.405 0.000 1.090 134 L CA 0.610 55.169 54.840 -0.469 0.000 0.802 134 L CB -0.033 41.384 42.059 -1.070 0.000 0.947 134 L HN -0.026 nan 8.230 nan 0.000 0.453 135 F N -1.476 118.468 119.950 -0.010 0.000 2.682 135 F HA 0.261 4.788 4.527 0.000 0.000 0.308 135 F C 0.230 176.132 175.800 0.170 0.000 1.093 135 F CA -0.962 57.035 58.000 -0.005 0.000 1.244 135 F CB -0.016 38.948 39.000 -0.059 0.000 1.052 135 F HN -0.120 nan 8.300 nan 0.000 0.573 136 D N 0.210 120.753 120.400 0.238 0.000 2.593 136 D HA 0.513 5.153 4.640 0.000 0.000 0.251 136 D C 0.152 176.536 176.300 0.139 0.000 1.140 136 D CA 0.391 54.504 54.000 0.189 0.000 0.855 136 D CB 1.380 42.269 40.800 0.148 0.000 1.267 136 D HN 0.329 nan 8.370 nan 0.000 0.532 137 G N 2.832 111.708 108.800 0.127 0.000 2.662 137 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 137 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 137 G C -0.639 174.317 174.900 0.094 0.000 1.271 137 G CA -0.859 44.303 45.100 0.103 0.000 0.816 137 G HN 0.535 nan 8.290 nan 0.000 0.608 138 E N 0.874 121.119 120.200 0.076 0.000 2.414 138 E HA 0.333 4.683 4.350 0.000 0.000 0.263 138 E C 0.727 177.348 176.600 0.035 0.000 1.000 138 E CA -0.097 56.337 56.400 0.055 0.000 0.914 138 E CB 0.476 30.204 29.700 0.046 0.000 0.948 138 E HN 0.416 nan 8.360 nan 0.000 0.444 139 R N 0.752 121.262 120.500 0.018 0.000 2.596 139 R HA 0.398 4.738 4.340 0.000 0.000 0.267 139 R C 0.805 177.077 176.300 -0.047 0.000 1.026 139 R CA -0.676 55.409 56.100 -0.025 0.000 1.087 139 R CB 0.406 30.695 30.300 -0.018 0.000 1.132 139 R HN 0.866 nan 8.270 nan 0.000 0.531 140 G N 0.632 109.375 108.800 -0.095 0.000 2.225 140 G HA2 -0.252 3.708 3.960 0.000 0.000 0.267 140 G HA3 -0.252 3.708 3.960 0.000 0.000 0.267 140 G C 0.443 175.302 174.900 -0.068 0.000 1.024 140 G CA 0.575 45.615 45.100 -0.100 0.000 0.784 140 G HN 0.483 nan 8.290 nan 0.000 0.507 141 L N 0.038 121.228 121.223 -0.054 0.000 2.558 141 L HA 0.384 4.724 4.340 0.000 0.000 0.225 141 L C 1.673 178.536 176.870 -0.012 0.000 1.128 141 L CA 0.568 55.397 54.840 -0.017 0.000 0.868 141 L CB -0.461 41.608 42.059 0.016 0.000 1.006 141 L HN 1.096 nan 8.230 nan 0.000 0.454 142 G N -0.038 108.741 108.800 -0.035 0.000 2.722 142 G HA2 -0.273 3.687 3.960 0.000 0.000 0.686 142 G HA3 -0.273 3.687 3.960 0.000 0.000 0.686 142 G C -1.332 173.613 174.900 0.074 0.000 1.282 142 G CA -0.621 44.475 45.100 -0.007 0.000 0.817 142 G HN 0.094 nan 8.290 nan 0.000 0.605 143 Y N 2.488 122.767 120.300 -0.036 0.000 2.348 143 Y HA 0.556 5.107 4.550 0.000 0.000 0.321 143 Y C -2.386 173.528 175.900 0.024 0.000 1.163 143 Y CA -1.588 56.528 58.100 0.027 0.000 1.070 143 Y CB 1.969 40.478 38.460 0.082 0.000 1.250 143 Y HN 0.671 nan 8.280 nan 0.000 0.425 144 P HA 0.293 nan 4.420 nan 0.000 0.272 144 P C 0.718 177.841 177.300 -0.294 0.000 1.230 144 P CA 0.286 62.957 63.100 -0.714 0.000 0.788 144 P CB 0.714 32.128 31.700 -0.476 0.000 0.949 145 R N 2.528 122.878 120.500 -0.249 0.000 2.117 145 R HA -0.197 4.143 4.340 0.000 0.000 0.243 145 R C 1.671 177.922 176.300 -0.082 0.000 1.143 145 R CA 2.256 58.295 56.100 -0.101 0.000 0.968 145 R CB -1.924 28.337 30.300 -0.065 0.000 0.863 145 R HN 0.818 nan 8.270 nan 0.000 0.444 146 E N 0.673 120.813 120.200 -0.101 0.000 2.463 146 E HA -0.176 4.174 4.350 0.000 0.000 0.201 146 E C 1.128 177.695 176.600 -0.055 0.000 1.045 146 E CA 1.074 57.433 56.400 -0.068 0.000 0.872 146 E CB -0.144 29.517 29.700 -0.065 0.000 0.797 146 E HN 0.704 nan 8.360 nan 0.000 0.538 147 R N -0.098 120.365 120.500 -0.062 0.000 2.472 147 R HA 0.350 4.691 4.340 0.000 0.000 0.279 147 R C 1.976 178.256 176.300 -0.034 0.000 0.953 147 R CA 0.440 56.515 56.100 -0.042 0.000 1.088 147 R CB 0.391 30.670 30.300 -0.036 0.000 1.197 147 R HN 0.158 nan 8.270 nan 0.000 0.536 148 A N 1.778 124.577 122.820 -0.035 0.000 1.903 148 A HA -0.226 4.094 4.320 0.000 0.000 0.219 148 A C 1.933 179.500 177.584 -0.028 0.000 1.191 148 A CA 1.473 53.493 52.037 -0.028 0.000 0.638 148 A CB -0.151 18.835 19.000 -0.022 0.000 0.823 148 A HN 0.134 nan 8.150 nan 0.000 0.451 149 E N -0.277 119.907 120.200 -0.025 0.000 2.072 149 E HA 0.011 4.361 4.350 0.000 0.000 0.190 149 E C 1.068 177.653 176.600 -0.026 0.000 0.982 149 E CA 0.137 56.523 56.400 -0.024 0.000 0.803 149 E CB -0.283 29.405 29.700 -0.020 0.000 0.755 149 E HN 0.679 nan 8.360 nan 0.000 0.453 153 K N 0.976 121.350 120.400 -0.043 0.000 2.057 153 K HA 0.045 4.365 4.320 0.000 0.000 0.207 153 K C 1.512 178.086 176.600 -0.044 0.000 1.049 153 K CA 1.690 57.954 56.287 -0.038 0.000 0.931 153 K CB -0.654 31.830 32.500 -0.028 0.000 0.714 153 K HN 0.298 nan 8.250 nan 0.000 0.440 154 N N 0.519 119.192 118.700 -0.045 0.000 2.244 154 N HA -0.033 4.707 4.740 0.000 0.000 0.183 154 N C 1.774 177.242 175.510 -0.071 0.000 1.016 154 N CA 1.001 54.023 53.050 -0.046 0.000 0.866 154 N CB -0.192 38.273 38.487 -0.036 0.000 0.980 154 N HN 0.324 nan 8.380 nan 0.000 0.430 155 R N -0.179 120.263 120.500 -0.097 0.000 2.115 155 R HA -0.009 4.331 4.340 0.000 0.000 0.230 155 R C 2.129 178.335 176.300 -0.156 0.000 1.111 155 R CA 1.178 57.185 56.100 -0.156 0.000 0.976 155 R CB -0.383 29.811 30.300 -0.177 0.000 0.870 155 R HN 0.209 nan 8.270 nan 0.000 0.445 156 G N 1.170 109.909 108.800 -0.101 0.000 2.403 156 G HA2 -0.145 3.815 3.960 0.000 0.000 0.216 156 G HA3 -0.145 3.815 3.960 0.000 0.000 0.216 156 G C 1.388 176.256 174.900 -0.054 0.000 1.154 156 G CA 0.114 45.167 45.100 -0.077 0.000 0.784 156 G HN 0.041 nan 8.290 nan 0.000 0.538 157 I N 0.643 121.186 120.570 -0.045 0.000 2.252 157 I HA -0.054 4.116 4.170 0.000 0.000 0.245 157 I C 2.598 178.706 176.117 -0.014 0.000 1.102 157 I CA 0.670 61.956 61.300 -0.023 0.000 1.385 157 I CB -1.001 36.988 38.000 -0.018 0.000 1.064 157 I HN 0.147 nan 8.210 nan 0.000 0.414 158 L N 1.337 122.539 121.223 -0.035 0.000 2.046 158 L HA -0.162 4.178 4.340 0.000 0.000 0.208 158 L C 2.681 179.568 176.870 0.029 0.000 1.077 158 L CA 1.791 56.625 54.840 -0.010 0.000 0.747 158 L CB -0.664 41.359 42.059 -0.060 0.000 0.896 158 L HN 0.094 nan 8.230 nan 0.000 0.432 159 R N -0.434 120.036 120.500 -0.050 0.000 2.096 159 R HA -0.156 4.184 4.340 0.000 0.000 0.235 159 R C 2.102 178.455 176.300 0.088 0.000 1.127 159 R CA 1.725 57.849 56.100 0.040 0.000 0.968 159 R CB -0.308 29.961 30.300 -0.051 0.000 0.861 159 R HN 0.566 nan 8.270 nan 0.000 0.440 160 E N 0.427 120.651 120.200 0.039 0.000 2.152 160 E HA -0.155 4.196 4.350 0.000 0.000 0.192 160 E C 1.873 178.501 176.600 0.046 0.000 0.983 160 E CA 0.548 56.971 56.400 0.037 0.000 0.818 160 E CB -0.016 29.694 29.700 0.017 0.000 0.758 160 E HN 0.107 nan 8.360 nan 0.000 0.467 161 L N 1.704 122.958 121.223 0.051 0.000 2.046 161 L HA -0.167 4.173 4.340 0.000 0.000 0.208 161 L C 2.158 179.065 176.870 0.062 0.000 1.077 161 L CA 1.887 56.757 54.840 0.050 0.000 0.747 161 L CB -0.179 41.910 42.059 0.050 0.000 0.896 161 L HN -0.130 nan 8.230 nan 0.000 0.432 162 K N -0.835 119.628 120.400 0.104 0.000 2.097 162 K HA -0.160 4.160 4.320 0.000 0.000 0.205 162 K C 1.724 178.358 176.600 0.057 0.000 1.050 162 K CA 1.452 57.796 56.287 0.095 0.000 0.938 162 K CB -0.107 32.495 32.500 0.170 0.000 0.718 162 K HN 0.351 nan 8.250 nan 0.000 0.442 163 D N 0.405 120.847 120.400 0.071 0.000 2.182 163 D HA -0.162 4.478 4.640 0.000 0.000 0.201 163 D C 1.609 177.922 176.300 0.023 0.000 0.986 163 D CA 1.265 55.290 54.000 0.043 0.000 0.847 163 D CB -0.037 40.791 40.800 0.046 0.000 0.942 163 D HN 0.365 nan 8.370 nan 0.000 0.467 164 A N 0.585 123.420 122.820 0.025 0.000 1.930 164 A HA -0.091 4.229 4.320 0.000 0.000 0.215 164 A C 2.350 179.939 177.584 0.008 0.000 1.176 164 A CA 1.756 53.801 52.037 0.015 0.000 0.632 164 A CB -0.279 18.731 19.000 0.016 0.000 0.819 164 A HN 0.310 nan 8.150 nan 0.000 0.445 165 S N -1.604 114.102 115.700 0.010 0.000 2.406 165 S HA 0.021 4.491 4.470 0.000 0.000 0.224 165 S C 0.781 175.375 174.600 -0.010 0.000 1.030 165 S CA 0.446 58.646 58.200 0.000 0.000 0.958 165 S CB -0.794 62.408 63.200 0.003 0.000 0.811 165 S HN 0.444 nan 8.310 nan 0.000 0.489 166 C N 3.075 122.366 119.300 -0.015 0.000 2.365 166 C HA 0.623 5.083 4.460 0.000 0.000 0.351 166 C C 0.783 175.757 174.990 -0.026 0.000 1.240 166 C CA -1.148 57.853 59.018 -0.030 0.000 2.062 166 C CB 0.416 28.126 27.740 -0.051 0.000 2.387 166 C HN 0.501 nan 8.230 nan 0.000 0.537 167 R N 2.077 122.558 120.500 -0.032 0.000 2.615 167 R HA 0.244 4.584 4.340 0.000 0.000 0.270 167 R C 0.499 176.778 176.300 -0.036 0.000 1.081 167 R CA -0.302 55.779 56.100 -0.032 0.000 1.154 167 R CB 0.542 30.821 30.300 -0.036 0.000 1.063 167 R HN 0.805 nan 8.270 nan 0.000 0.519 171 T N -0.284 114.195 114.554 -0.125 0.000 2.788 171 T HA -0.104 4.246 4.350 0.000 0.000 0.268 171 T C 1.723 176.351 174.700 -0.121 0.000 1.044 171 T CA 1.982 64.010 62.100 -0.120 0.000 1.139 171 T CB -0.220 68.603 68.868 -0.075 0.000 0.867 171 T HN 0.168 nan 8.240 nan 0.000 0.454 172 V N 1.576 121.430 119.914 -0.101 0.000 2.295 172 V HA -0.128 3.992 4.120 0.000 0.000 0.246 172 V C 2.488 178.521 176.094 -0.102 0.000 1.049 172 V CA 1.494 63.742 62.300 -0.086 0.000 1.024 172 V CB -0.681 31.099 31.823 -0.071 0.000 0.648 172 V HN 0.450 nan 8.190 nan 0.000 0.447 173 L N -0.480 120.661 121.223 -0.137 0.000 2.079 173 L HA -0.207 4.133 4.340 0.000 0.000 0.210 173 L C 2.523 179.279 176.870 -0.190 0.000 1.081 173 L CA 1.664 56.424 54.840 -0.133 0.000 0.752 173 L CB -0.584 41.383 42.059 -0.153 0.000 0.896 173 L HN 0.319 nan 8.230 nan 0.000 0.433 174 K N -0.760 119.428 120.400 -0.353 0.000 2.296 174 K HA -0.057 4.263 4.320 0.000 0.000 0.200 174 K C 1.762 178.311 176.600 -0.084 0.000 1.048 174 K CA 1.609 57.716 56.287 -0.300 0.000 0.966 174 K CB 0.019 32.316 32.500 -0.338 0.000 0.754 174 K HN 0.457 nan 8.250 nan 0.000 0.466 175 T N -2.658 111.851 114.554 -0.076 0.000 3.010 175 T HA 0.141 4.492 4.350 0.000 0.000 0.257 175 T C 0.687 175.370 174.700 -0.028 0.000 1.020 175 T CA -0.445 61.630 62.100 -0.041 0.000 0.938 175 T CB 0.110 68.949 68.868 -0.048 0.000 1.049 175 T HN -0.069 nan 8.240 nan 0.000 0.522 176 V N 2.391 122.287 119.914 -0.030 0.000 3.319 176 V HA 0.219 4.340 4.120 0.000 0.000 0.303 176 V C 0.176 176.261 176.094 -0.015 0.000 1.094 176 V CA -0.626 61.658 62.300 -0.027 0.000 1.106 176 V CB 0.972 32.774 31.823 -0.035 0.000 1.099 176 V HN 0.516 nan 8.190 nan 0.000 0.476 177 D N 3.115 123.500 120.400 -0.025 0.000 2.472 177 D HA -0.016 4.624 4.640 0.000 0.000 0.248 177 D C 0.684 176.971 176.300 -0.020 0.000 1.174 177 D CA 0.138 54.124 54.000 -0.024 0.000 0.883 177 D CB 1.292 42.071 40.800 -0.035 0.000 1.149 177 D HN 0.626 nan 8.370 nan 0.000 0.488 178 Q N 2.890 122.684 119.800 -0.010 0.000 2.378 178 Q HA -0.071 4.269 4.340 0.000 0.000 0.205 178 Q C 0.873 176.854 176.000 -0.031 0.000 0.954 178 Q CA 0.674 56.473 55.803 -0.006 0.000 0.901 178 Q CB 0.260 29.003 28.738 0.009 0.000 0.981 178 Q HN 0.589 nan 8.270 nan 0.000 0.483 179 D N 0.626 121.004 120.400 -0.036 0.000 2.123 179 D HA -0.098 4.542 4.640 0.000 0.000 0.200 179 D C 1.954 178.218 176.300 -0.060 0.000 0.976 179 D CA 0.367 54.340 54.000 -0.046 0.000 0.831 179 D CB -0.005 40.771 40.800 -0.040 0.000 0.974 179 D HN 0.107 nan 8.370 nan 0.000 0.469 180 L N 0.744 121.931 121.223 -0.061 0.000 2.012 180 L HA -0.131 4.209 4.340 0.000 0.000 0.210 180 L C 2.103 178.919 176.870 -0.090 0.000 1.073 180 L CA 1.319 56.113 54.840 -0.077 0.000 0.748 180 L CB -0.657 41.357 42.059 -0.075 0.000 0.891 180 L HN 0.015 nan 8.230 nan 0.000 0.431 181 L N -0.432 120.744 121.223 -0.078 0.000 2.046 181 L HA -0.168 4.172 4.340 0.000 0.000 0.208 181 L C 2.650 179.437 176.870 -0.138 0.000 1.077 181 L CA 1.697 56.480 54.840 -0.095 0.000 0.747 181 L CB -0.673 41.361 42.059 -0.042 0.000 0.896 181 L HN 0.231 nan 8.230 nan 0.000 0.432 182 R N -0.649 119.782 120.500 -0.114 0.000 2.096 182 R HA -0.075 4.265 4.340 0.000 0.000 0.235 182 R C 2.224 178.437 176.300 -0.145 0.000 1.127 182 R CA 1.174 57.195 56.100 -0.133 0.000 0.968 182 R CB -0.541 29.703 30.300 -0.093 0.000 0.861 182 R HN 0.537 nan 8.270 nan 0.000 0.440 183 A N 1.072 123.821 122.820 -0.118 0.000 1.930 183 A HA -0.057 4.264 4.320 0.000 0.000 0.217 183 A C 2.324 179.829 177.584 -0.132 0.000 1.175 183 A CA 1.483 53.457 52.037 -0.105 0.000 0.627 183 A CB -0.502 18.447 19.000 -0.084 0.000 0.815 183 A HN 0.377 nan 8.150 nan 0.000 0.443 184 A N 0.354 123.077 122.820 -0.161 0.000 1.972 184 A HA -0.015 4.306 4.320 0.000 0.000 0.219 184 A C 1.850 179.268 177.584 -0.276 0.000 1.169 184 A CA 1.462 53.389 52.037 -0.183 0.000 0.635 184 A CB -0.670 18.221 19.000 -0.181 0.000 0.810 184 A HN 1.055 nan 8.150 nan 0.000 0.446 185 I N -5.030 115.284 120.570 -0.426 0.000 3.974 185 I HA 0.534 4.705 4.170 0.000 0.000 0.334 185 I C 1.452 177.273 176.117 -0.493 0.000 1.437 185 I CA 0.497 61.292 61.300 -0.841 0.000 1.113 185 I CB 0.373 37.518 38.000 -1.425 0.000 1.063 185 I HN 0.055 nan 8.210 nan 0.000 0.400 186 A N 1.392 124.084 122.820 -0.213 0.000 2.206 186 A HA 0.386 4.706 4.320 0.000 0.000 0.211 186 A C 1.545 179.145 177.584 0.026 0.000 1.158 186 A CA 0.446 52.438 52.037 -0.075 0.000 0.761 186 A CB -0.971 17.994 19.000 -0.058 0.000 0.801 186 A HN 0.538 nan 8.150 nan 0.000 0.473 187 G N 0.481 109.324 108.800 0.071 0.000 2.414 187 G HA2 0.223 4.183 3.960 0.000 0.000 0.236 187 G HA3 0.223 4.183 3.960 0.000 0.000 0.236 187 G C 0.750 175.778 174.900 0.212 0.000 1.293 187 G CA 0.348 45.551 45.100 0.172 0.000 0.869 187 G HN 0.637 nan 8.290 nan 0.000 0.556 188 E N 1.098 121.414 120.200 0.193 0.000 2.209 188 E HA -0.154 4.196 4.350 0.000 0.000 0.196 188 E C 0.854 177.533 176.600 0.132 0.000 0.993 188 E CA 0.845 57.327 56.400 0.136 0.000 0.819 188 E CB 0.026 29.774 29.700 0.080 0.000 0.745 188 E HN 0.306 nan 8.360 nan 0.000 0.477 189 K N -0.065 120.434 120.400 0.166 0.000 2.373 189 K HA 0.124 4.444 4.320 0.000 0.000 0.202 189 K C 1.040 177.704 176.600 0.106 0.000 1.025 189 K CA -0.278 56.065 56.287 0.093 0.000 1.115 189 K CB -0.178 32.334 32.500 0.020 0.000 0.858 189 K HN 0.148 nan 8.250 nan 0.000 0.525 190 F N 2.400 122.405 119.950 0.092 0.000 2.069 190 F HA -0.260 4.267 4.527 0.000 0.000 0.298 190 F C 2.059 177.955 175.800 0.160 0.000 1.113 190 F CA 1.948 60.028 58.000 0.133 0.000 1.214 190 F CB -0.162 38.917 39.000 0.131 0.000 0.978 190 F HN 0.072 nan 8.300 nan 0.000 0.474 191 A N -0.002 123.003 122.820 0.308 0.000 1.908 191 A HA -0.293 4.027 4.320 0.000 0.000 0.218 191 A C 2.259 179.976 177.584 0.221 0.000 1.181 191 A CA 1.985 54.264 52.037 0.403 0.000 0.627 191 A CB -1.179 18.103 19.000 0.470 0.000 0.818 191 A HN 0.658 nan 8.150 nan 0.000 0.445 192 E N -0.228 120.039 120.200 0.111 0.000 2.106 192 E HA -0.134 4.216 4.350 0.000 0.000 0.192 192 E C 1.838 178.441 176.600 0.005 0.000 0.984 192 E CA 1.104 57.540 56.400 0.061 0.000 0.806 192 E CB -0.182 29.541 29.700 0.038 0.000 0.750 192 E HN 0.646 nan 8.360 nan 0.000 0.458 193 L N -0.358 120.809 121.223 -0.093 0.000 2.162 193 L HA 0.019 4.359 4.340 0.000 0.000 0.205 193 L C 2.304 179.070 176.870 -0.173 0.000 1.086 193 L CA 0.387 55.143 54.840 -0.139 0.000 0.778 193 L CB -0.296 41.477 42.059 -0.477 0.000 0.928 193 L HN 0.167 nan 8.230 nan 0.000 0.446 194 F N -0.034 119.629 119.950 -0.478 0.000 2.123 194 F HA -0.121 4.406 4.527 0.000 0.000 0.289 194 F C 2.396 177.921 175.800 -0.459 0.000 1.099 194 F CA 1.149 58.773 58.000 -0.627 0.000 1.234 194 F CB -0.448 37.703 39.000 -1.414 0.000 1.034 194 F HN -0.131 nan 8.300 nan 0.000 0.479 195 Y N 0.788 120.936 120.300 -0.253 0.000 2.165 195 Y HA -0.126 4.425 4.550 0.000 0.000 0.286 195 Y C -0.525 175.219 175.900 -0.261 0.000 1.155 195 Y CA 1.536 59.479 58.100 -0.262 0.000 1.164 195 Y CB -2.578 35.876 38.460 -0.009 0.000 0.978 195 Y HN 0.160 nan 8.280 nan 0.000 0.513 196 P HA -0.026 nan 4.420 nan 0.000 0.237 196 P C 0.450 177.677 177.300 -0.120 0.000 1.178 196 P CA 1.284 64.353 63.100 -0.052 0.000 0.766 196 P CB 0.226 31.926 31.700 -0.000 0.000 0.876 197 N N -2.302 116.244 118.700 -0.257 0.000 2.181 197 N HA 0.027 4.767 4.740 0.000 0.000 0.207 197 N C -0.142 175.153 175.510 -0.358 0.000 1.182 197 N CA -0.097 52.786 53.050 -0.278 0.000 0.893 197 N CB 0.065 38.344 38.487 -0.346 0.000 1.032 197 N HN 0.094 nan 8.380 nan 0.000 0.513 198 C N 2.319 121.295 119.300 -0.540 0.000 2.629 198 C HA 0.196 4.656 4.460 0.000 0.000 0.410 198 C C 1.542 176.388 174.990 -0.239 0.000 1.339 198 C CA 0.000 58.685 59.018 -0.555 0.000 1.810 198 C CB -0.422 26.763 27.740 -0.926 0.000 2.549 198 C HN 0.301 nan 8.230 nan 0.000 0.589 199 K N 2.306 122.619 120.400 -0.146 0.000 2.353 199 K HA 0.099 4.419 4.320 0.000 0.000 0.195 199 K C 0.056 176.641 176.600 -0.026 0.000 1.031 199 K CA 0.124 56.370 56.287 -0.068 0.000 1.079 199 K CB 0.204 32.677 32.500 -0.046 0.000 0.857 199 K HN 0.656 nan 8.250 nan 0.000 0.535 200 D N 1.463 121.856 120.400 -0.010 0.000 2.454 200 D HA 0.043 4.683 4.640 0.000 0.000 0.225 200 D C -0.023 176.320 176.300 0.072 0.000 1.081 200 D CA -0.148 53.874 54.000 0.037 0.000 0.864 200 D CB 1.065 41.900 40.800 0.059 0.000 1.040 200 D HN -0.062 nan 8.370 nan 0.000 0.517 201 D N 2.758 123.195 120.400 0.063 0.000 2.219 201 D HA -0.110 4.530 4.640 0.000 0.000 0.205 201 D C 1.733 178.104 176.300 0.118 0.000 0.970 201 D CA 0.717 54.768 54.000 0.085 0.000 0.851 201 D CB 0.193 41.027 40.800 0.058 0.000 0.943 201 D HN 0.549 nan 8.370 nan 0.000 0.488 202 A N 0.728 123.610 122.820 0.104 0.000 1.930 202 A HA -0.102 4.218 4.320 0.000 0.000 0.217 202 A C 2.331 180.018 177.584 0.173 0.000 1.175 202 A CA 0.700 52.806 52.037 0.115 0.000 0.627 202 A CB -0.533 18.511 19.000 0.073 0.000 0.815 202 A HN 0.161 nan 8.150 nan 0.000 0.443 203 I N -0.500 120.179 120.570 0.182 0.000 2.286 203 I HA -0.217 3.953 4.170 0.000 0.000 0.245 203 I C 2.976 179.312 176.117 0.365 0.000 1.104 203 I CA 0.911 62.360 61.300 0.248 0.000 1.397 203 I CB -0.300 37.840 38.000 0.232 0.000 1.072 203 I HN 0.353 nan 8.210 nan 0.000 0.417 204 A N 1.073 124.123 122.820 0.383 0.000 1.902 204 A HA -0.225 4.095 4.320 0.000 0.000 0.217 204 A C 2.047 179.882 177.584 0.418 0.000 1.181 204 A CA 1.941 54.306 52.037 0.547 0.000 0.623 204 A CB -0.696 18.561 19.000 0.428 0.000 0.818 204 A HN 0.407 nan 8.150 nan 0.000 0.443 205 N N -1.397 117.462 118.700 0.265 0.000 2.120 205 N HA -0.180 4.560 4.740 0.000 0.000 0.188 205 N C 1.593 177.205 175.510 0.170 0.000 1.024 205 N CA 1.742 54.898 53.050 0.176 0.000 0.852 205 N CB -0.647 37.923 38.487 0.138 0.000 1.003 205 N HN 0.657 nan 8.380 nan 0.000 0.424 206 Y N 1.654 122.027 120.300 0.121 0.000 2.181 206 Y HA -0.036 4.514 4.550 0.000 0.000 0.288 206 Y C 2.207 178.164 175.900 0.095 0.000 1.146 206 Y CA 1.248 59.400 58.100 0.086 0.000 1.164 206 Y CB -0.370 38.130 38.460 0.067 0.000 0.982 206 Y HN -0.027 nan 8.280 nan 0.000 0.515 207 L N -0.292 121.019 121.223 0.146 0.000 2.093 207 L HA -0.202 4.139 4.340 0.000 0.000 0.208 207 L C 2.449 179.359 176.870 0.068 0.000 1.085 207 L CA 1.381 56.276 54.840 0.092 0.000 0.755 207 L CB -0.506 41.694 42.059 0.235 0.000 0.904 207 L HN 0.154 nan 8.230 nan 0.000 0.435 208 R N -0.126 120.452 120.500 0.131 0.000 2.189 208 R HA -0.082 4.258 4.340 0.000 0.000 0.218 208 R C 2.429 178.699 176.300 -0.050 0.000 1.074 208 R CA 1.368 57.488 56.100 0.033 0.000 0.991 208 R CB -0.360 29.916 30.300 -0.040 0.000 0.883 208 R HN 0.432 nan 8.270 nan 0.000 0.457 209 S N 0.732 116.366 115.700 -0.110 0.000 2.515 209 S HA 0.012 4.482 4.470 0.000 0.000 0.231 209 S C 1.859 176.345 174.600 -0.190 0.000 0.987 209 S CA 0.473 58.583 58.200 -0.150 0.000 0.936 209 S CB -0.156 62.930 63.200 -0.191 0.000 0.766 209 S HN 0.241 nan 8.310 nan 0.000 0.528 210 L N 0.410 121.502 121.223 -0.218 0.000 2.418 210 L HA 0.273 4.613 4.340 0.000 0.000 0.218 210 L C 0.076 176.886 176.870 -0.100 0.000 1.125 210 L CA 0.146 54.875 54.840 -0.185 0.000 0.835 210 L CB -0.673 41.271 42.059 -0.191 0.000 0.953 210 L HN 0.253 nan 8.230 nan 0.000 0.454 211 D N 0.000 120.356 120.400 -0.073 0.000 6.856 211 D HA 0.000 4.640 4.640 0.000 0.000 0.175 211 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 211 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 211 D HN 0.000 nan 8.370 nan 0.000 0.683