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 1bgb_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL XXXXXXXDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNXXXX DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV XXXXXSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.387 174.600 -0.355 0.000 1.055 2 S CA 0.000 58.129 58.200 -0.118 0.000 1.107 2 S CB 0.000 63.155 63.200 -0.074 0.000 0.593 3 L N 1.555 122.431 121.223 -0.578 0.000 2.012 3 L HA 0.124 4.474 4.340 0.016 0.000 0.210 3 L C 2.633 179.366 176.870 -0.229 0.000 1.073 3 L CA 2.488 56.920 54.840 -0.679 0.000 0.748 3 L CB -1.010 40.733 42.059 -0.527 0.000 0.891 3 L HN 0.880 nan 8.230 nan 0.000 0.431 4 R N -0.534 119.882 120.500 -0.140 0.000 2.070 4 R HA -0.171 4.179 4.340 0.016 0.000 0.233 4 R C 2.432 178.581 176.300 -0.251 0.000 1.137 4 R CA 1.973 57.889 56.100 -0.306 0.000 0.945 4 R CB -0.414 29.589 30.300 -0.494 0.000 0.845 4 R HN 0.704 nan 8.270 nan 0.000 0.430 5 S N 0.410 116.009 115.700 -0.169 0.000 2.368 5 S HA -0.150 4.330 4.470 0.016 0.000 0.225 5 S C 1.520 176.076 174.600 -0.073 0.000 1.030 5 S CA 1.404 59.535 58.200 -0.116 0.000 0.999 5 S CB -0.406 62.750 63.200 -0.072 0.000 0.844 5 S HN 0.318 nan 8.310 nan 0.000 0.459 6 D N 1.528 121.904 120.400 -0.040 0.000 2.092 6 D HA -0.055 4.594 4.640 0.016 0.000 0.193 6 D C 1.883 178.181 176.300 -0.003 0.000 0.994 6 D CA 1.034 55.048 54.000 0.024 0.000 0.828 6 D CB -0.583 40.310 40.800 0.155 0.000 0.963 6 D HN 0.323 nan 8.370 nan 0.000 0.450 7 L N 0.781 121.985 121.223 -0.032 0.000 2.083 7 L HA -0.060 4.290 4.340 0.016 0.000 0.209 7 L C 2.188 179.017 176.870 -0.067 0.000 1.083 7 L CA 1.125 55.940 54.840 -0.041 0.000 0.752 7 L CB -0.474 41.562 42.059 -0.038 0.000 0.899 7 L HN 0.061 nan 8.230 nan 0.000 0.433 8 I N -0.399 120.109 120.570 -0.104 0.000 2.208 8 I HA -0.341 3.838 4.170 0.016 0.000 0.245 8 I C 2.064 178.150 176.117 -0.052 0.000 1.097 8 I CA 1.266 62.506 61.300 -0.101 0.000 1.363 8 I CB -0.401 37.522 38.000 -0.128 0.000 1.051 8 I HN 0.413 nan 8.210 nan 0.000 0.413 9 N N 1.039 119.717 118.700 -0.037 0.000 2.135 9 N HA -0.088 4.662 4.740 0.016 0.000 0.186 9 N C 1.954 177.463 175.510 -0.002 0.000 1.027 9 N CA 1.522 54.564 53.050 -0.014 0.000 0.849 9 N CB -0.417 38.066 38.487 -0.007 0.000 1.002 9 N HN 0.300 nan 8.380 nan 0.000 0.425 10 A N 1.896 124.714 122.820 -0.003 0.000 1.948 10 A HA -0.088 4.242 4.320 0.016 0.000 0.220 10 A C 1.491 179.084 177.584 0.015 0.000 1.177 10 A CA 0.904 52.942 52.037 0.002 0.000 0.636 10 A CB -0.691 18.304 19.000 -0.008 0.000 0.815 10 A HN 0.181 nan 8.150 nan 0.000 0.449 20 V N 0.628 120.603 119.914 0.101 0.000 2.655 20 V HA 0.351 4.481 4.120 0.016 0.000 0.300 20 V C 1.760 177.900 176.094 0.078 0.000 1.044 20 V CA 0.609 62.966 62.300 0.094 0.000 1.095 20 V CB 1.083 32.946 31.823 0.068 0.000 0.952 20 V HN 1.270 nan 8.190 nan 0.000 0.485 21 C N 1.802 121.121 119.300 0.031 0.000 3.512 21 C HA 0.784 5.254 4.460 0.016 0.000 0.276 21 C C 0.590 175.573 174.990 -0.012 0.000 1.592 21 C CA -0.129 58.887 59.018 -0.004 0.000 1.803 21 C CB -0.988 26.714 27.740 -0.063 0.000 2.996 21 C HN 1.172 nan 8.230 nan 0.000 0.590 22 G N 1.087 109.894 108.800 0.013 0.000 2.328 22 G HA2 0.484 4.454 3.960 0.016 0.000 0.295 22 G HA3 0.484 4.454 3.960 0.016 0.000 0.295 22 G C -1.397 173.533 174.900 0.049 0.000 1.413 22 G CA -0.250 44.872 45.100 0.037 0.000 0.817 22 G HN 0.857 nan 8.290 nan 0.000 0.546 23 I N -1.497 119.119 120.570 0.076 0.000 2.577 23 I HA 0.912 5.091 4.170 0.016 0.000 0.305 23 I C -0.622 175.555 176.117 0.099 0.000 0.986 23 I CA -1.212 60.117 61.300 0.048 0.000 1.189 23 I CB 2.079 40.075 38.000 -0.007 0.000 1.355 23 I HN 0.619 nan 8.210 nan 0.000 0.476 24 I N 3.338 123.944 120.570 0.061 0.000 2.608 24 I HA 0.461 4.641 4.170 0.016 0.000 0.295 24 I C -0.015 176.126 176.117 0.041 0.000 1.049 24 I CA -0.290 61.065 61.300 0.092 0.000 1.063 24 I CB 2.205 40.252 38.000 0.078 0.000 1.248 24 I HN 0.914 nan 8.210 nan 0.000 0.424 25 S N 5.213 120.958 115.700 0.074 0.000 2.617 25 S HA 0.558 5.038 4.470 0.016 0.000 0.283 25 S C 1.045 175.669 174.600 0.040 0.000 1.189 25 S CA -0.117 58.099 58.200 0.028 0.000 1.036 25 S CB 1.746 64.984 63.200 0.064 0.000 1.014 25 S HN 0.865 nan 8.310 nan 0.000 0.522 26 A N 1.063 123.894 122.820 0.019 0.000 2.076 26 A HA -0.089 4.240 4.320 0.016 0.000 0.220 26 A C 1.841 179.443 177.584 0.030 0.000 1.160 26 A CA 1.735 53.784 52.037 0.020 0.000 0.653 26 A CB -0.941 18.064 19.000 0.010 0.000 0.801 26 A HN 0.877 nan 8.150 nan 0.000 0.455 27 E N -1.554 118.671 120.200 0.041 0.000 2.107 27 E HA 0.206 4.566 4.350 0.016 0.000 0.191 27 E C 1.494 178.126 176.600 0.054 0.000 0.982 27 E CA 1.262 57.690 56.400 0.047 0.000 0.809 27 E CB -0.213 29.523 29.700 0.060 0.000 0.756 27 E HN 0.823 nan 8.360 nan 0.000 0.459 28 G N -1.829 107.015 108.800 0.073 0.000 2.183 28 G HA2 -0.156 3.813 3.960 0.016 0.000 0.168 28 G HA3 -0.156 3.813 3.960 0.016 0.000 0.168 28 G C 0.271 175.227 174.900 0.094 0.000 1.008 28 G CA 0.056 45.200 45.100 0.072 0.000 0.677 28 G HN 0.484 nan 8.290 nan 0.000 0.498 29 K N 0.655 121.139 120.400 0.141 0.000 2.258 29 K HA 0.811 5.141 4.320 0.016 0.000 0.284 29 K C 0.099 176.838 176.600 0.232 0.000 1.051 29 K CA -0.271 56.096 56.287 0.133 0.000 0.923 29 K CB 0.648 33.219 32.500 0.118 0.000 1.046 29 K HN 0.589 nan 8.250 nan 0.000 0.474 30 I N 3.298 123.952 120.570 0.141 0.000 2.304 30 I HA 0.262 4.441 4.170 0.016 0.000 0.291 30 I C -0.889 175.342 176.117 0.189 0.000 1.018 30 I CA -0.938 60.487 61.300 0.209 0.000 1.260 30 I CB 0.713 38.798 38.000 0.141 0.000 1.390 30 I HN 0.592 nan 8.210 nan 0.000 0.475 31 Y N 7.497 127.845 120.300 0.079 0.000 2.367 31 Y HA 0.363 4.923 4.550 0.017 0.000 0.342 31 Y C -2.044 173.893 175.900 0.063 0.000 0.979 31 Y CA -3.019 55.126 58.100 0.076 0.000 1.161 31 Y CB 0.110 38.592 38.460 0.037 0.000 1.155 31 Y HN 0.417 nan 8.280 nan 0.000 0.503 32 P HA 0.034 nan 4.420 nan 0.000 0.272 32 P C -0.490 176.854 177.300 0.073 0.000 1.248 32 P CA -0.163 63.003 63.100 0.110 0.000 0.799 32 P CB 0.779 32.561 31.700 0.136 0.000 0.997 33 L N -0.236 121.005 121.223 0.030 0.000 2.334 33 L HA 0.559 4.909 4.340 0.016 0.000 0.275 33 L C 1.099 177.966 176.870 -0.004 0.000 1.036 33 L CA -0.716 54.121 54.840 -0.005 0.000 0.807 33 L CB 1.039 43.079 42.059 -0.033 0.000 1.231 33 L HN 0.401 nan 8.230 nan 0.000 0.438 34 G N 0.103 108.885 108.800 -0.029 0.000 2.395 34 G HA2 0.438 4.407 3.960 0.016 0.000 0.283 34 G HA3 0.438 4.407 3.960 0.016 0.000 0.283 34 G C 0.192 175.066 174.900 -0.043 0.000 1.178 34 G CA -0.231 44.854 45.100 -0.024 0.000 0.837 34 G HN 0.800 nan 8.290 nan 0.000 0.518 35 S N 0.365 116.055 115.700 -0.017 0.000 3.900 35 S HA 0.545 5.025 4.470 0.016 0.000 0.248 35 S C 0.541 175.129 174.600 -0.021 0.000 1.310 35 S CA 0.381 58.577 58.200 -0.006 0.000 0.915 35 S CB -0.821 62.392 63.200 0.022 0.000 1.588 35 S HN 1.161 nan 8.310 nan 0.000 0.472 36 D N -0.506 119.860 120.400 -0.057 0.000 2.752 36 D HA 0.826 5.475 4.640 0.016 0.000 0.313 36 D C 0.692 176.965 176.300 -0.044 0.000 1.225 36 D CA 0.316 54.290 54.000 -0.042 0.000 0.976 36 D CB 0.125 40.897 40.800 -0.047 0.000 1.443 36 D HN 0.386 nan 8.370 nan 0.000 0.515 37 T N -2.568 111.995 114.554 0.014 0.000 3.018 37 T HA 0.444 4.804 4.350 0.016 0.000 0.246 37 T C 2.146 176.850 174.700 0.007 0.000 1.026 37 T CA 1.963 64.114 62.100 0.085 0.000 1.081 37 T CB -0.370 68.621 68.868 0.204 0.000 0.970 37 T HN 0.854 nan 8.240 nan 0.000 0.475 38 K N 1.118 121.511 120.400 -0.012 0.000 2.211 38 K HA 0.323 4.653 4.320 0.016 0.000 0.203 38 K C 2.474 179.023 176.600 -0.084 0.000 1.050 38 K CA 1.249 57.521 56.287 -0.024 0.000 0.945 38 K CB -1.130 31.361 32.500 -0.014 0.000 0.732 38 K HN 0.347 nan 8.250 nan 0.000 0.451 39 V N 1.105 120.940 119.914 -0.132 0.000 2.255 39 V HA -0.168 3.961 4.120 0.016 0.000 0.243 39 V C 2.516 178.407 176.094 -0.339 0.000 1.038 39 V CA 1.678 63.860 62.300 -0.197 0.000 1.008 39 V CB -0.380 31.328 31.823 -0.193 0.000 0.645 39 V HN 0.512 nan 8.190 nan 0.000 0.449 40 L N -0.081 120.856 121.223 -0.477 0.000 2.191 40 L HA -0.137 4.213 4.340 0.016 0.000 0.212 40 L C 2.581 179.055 176.870 -0.659 0.000 1.103 40 L CA 1.261 55.578 54.840 -0.872 0.000 0.769 40 L CB -0.636 40.775 42.059 -1.080 0.000 0.908 40 L HN 0.281 nan 8.230 nan 0.000 0.438 41 S N -0.704 114.855 115.700 -0.234 0.000 2.348 41 S HA -0.187 4.293 4.470 0.016 0.000 0.221 41 S C 2.056 176.600 174.600 -0.095 0.000 1.033 41 S CA 1.924 60.100 58.200 -0.041 0.000 1.010 41 S CB -0.339 62.885 63.200 0.039 0.000 0.891 41 S HN 0.427 nan 8.310 nan 0.000 0.442 42 T N 2.947 117.419 114.554 -0.136 0.000 2.684 42 T HA -0.059 4.300 4.350 0.016 0.000 0.267 42 T C 1.748 176.355 174.700 -0.154 0.000 1.036 42 T CA 1.052 63.087 62.100 -0.109 0.000 1.148 42 T CB -0.350 68.453 68.868 -0.109 0.000 0.863 42 T HN 0.152 nan 8.240 nan 0.000 0.436 43 I N 1.033 121.407 120.570 -0.326 0.000 2.058 43 I HA -0.113 4.066 4.170 0.016 0.000 0.235 43 I C 2.170 178.113 176.117 -0.289 0.000 1.053 43 I CA 1.495 62.560 61.300 -0.392 0.000 1.313 43 I CB -1.555 36.002 38.000 -0.738 0.000 1.039 43 I HN 0.183 nan 8.210 nan 0.000 0.396 44 F N 1.476 121.241 119.950 -0.308 0.000 2.192 44 F HA -0.213 4.325 4.527 0.018 0.000 0.301 44 F C 2.872 178.559 175.800 -0.189 0.000 1.079 44 F CA 1.472 59.177 58.000 -0.491 0.000 1.303 44 F CB -1.673 36.796 39.000 -0.885 0.000 1.024 44 F HN 0.306 nan 8.300 nan 0.000 0.494 45 E N 0.570 120.835 120.200 0.108 0.000 2.046 45 E HA -0.059 4.300 4.350 0.016 0.000 0.190 45 E C 2.210 178.941 176.600 0.218 0.000 0.982 45 E CA 1.175 57.698 56.400 0.205 0.000 0.800 45 E CB -0.956 28.834 29.700 0.150 0.000 0.756 45 E HN 0.424 nan 8.360 nan 0.000 0.449 46 L N -1.223 120.081 121.223 0.135 0.000 2.046 46 L HA -0.020 4.330 4.340 0.016 0.000 0.208 46 L C 2.670 179.639 176.870 0.166 0.000 1.077 46 L CA 1.537 56.455 54.840 0.128 0.000 0.747 46 L CB -0.333 41.766 42.059 0.066 0.000 0.896 46 L HN 0.433 nan 8.230 nan 0.000 0.432 47 F N 0.444 120.414 119.950 0.034 0.000 2.216 47 F HA -0.225 4.309 4.527 0.012 0.000 0.300 47 F C 2.499 178.351 175.800 0.086 0.000 1.085 47 F CA 1.601 59.635 58.000 0.056 0.000 1.326 47 F CB 0.008 39.047 39.000 0.065 0.000 1.027 47 F HN -0.041 nan 8.300 nan 0.000 0.497 48 S N 0.168 116.021 115.700 0.256 0.000 2.395 48 S HA -0.077 4.403 4.470 0.016 0.000 0.225 48 S C 1.828 176.405 174.600 -0.037 0.000 1.027 48 S CA 0.733 59.025 58.200 0.153 0.000 0.965 48 S CB -0.217 63.145 63.200 0.269 0.000 0.812 48 S HN 0.359 nan 8.310 nan 0.000 0.482 49 R N 1.404 121.935 120.500 0.052 0.000 2.119 49 R HA -0.133 4.217 4.340 0.016 0.000 0.246 49 R C -0.728 175.540 176.300 -0.052 0.000 1.146 49 R CA 1.835 57.956 56.100 0.036 0.000 0.962 49 R CB -1.759 28.690 30.300 0.250 0.000 0.863 49 R HN 0.385 nan 8.270 nan 0.000 0.442 50 P HA -0.111 nan 4.420 nan 0.000 0.215 50 P C 1.209 178.442 177.300 -0.112 0.000 1.157 50 P CA 1.145 64.192 63.100 -0.088 0.000 0.859 50 P CB -0.038 31.587 31.700 -0.125 0.000 0.786 51 I N -0.958 119.522 120.570 -0.150 0.000 2.113 51 I HA -0.288 3.892 4.170 0.016 0.000 0.242 51 I C 2.304 178.356 176.117 -0.108 0.000 1.064 51 I CA 1.715 62.941 61.300 -0.124 0.000 1.320 51 I CB -0.723 37.208 38.000 -0.116 0.000 1.028 51 I HN -0.115 nan 8.210 nan 0.000 0.406 52 I N 0.585 121.058 120.570 -0.162 0.000 2.226 52 I HA -0.319 3.861 4.170 0.016 0.000 0.245 52 I C 2.292 178.334 176.117 -0.125 0.000 1.100 52 I CA 1.757 62.938 61.300 -0.198 0.000 1.374 52 I CB -0.462 37.252 38.000 -0.477 0.000 1.057 52 I HN 0.314 nan 8.210 nan 0.000 0.413 53 N N 0.926 119.565 118.700 -0.102 0.000 2.270 53 N HA -0.216 4.534 4.740 0.016 0.000 0.181 53 N C 1.773 177.266 175.510 -0.027 0.000 1.016 53 N CA 1.158 54.183 53.050 -0.041 0.000 0.870 53 N CB -0.013 38.468 38.487 -0.011 0.000 0.979 53 N HN 0.208 nan 8.380 nan 0.000 0.431 54 K N 0.062 120.438 120.400 -0.039 0.000 2.025 54 K HA -0.036 4.294 4.320 0.016 0.000 0.207 54 K C 1.618 178.206 176.600 -0.019 0.000 1.049 54 K CA 1.063 57.332 56.287 -0.031 0.000 0.933 54 K CB -0.115 32.360 32.500 -0.041 0.000 0.714 54 K HN 0.054 nan 8.250 nan 0.000 0.438 55 I N 1.688 122.254 120.570 -0.007 0.000 2.286 55 I HA -0.166 4.013 4.170 0.016 0.000 0.248 55 I C 2.478 178.657 176.117 0.104 0.000 1.115 55 I CA 1.420 62.746 61.300 0.042 0.000 1.392 55 I CB -1.466 36.564 38.000 0.049 0.000 1.065 55 I HN 0.337 nan 8.210 nan 0.000 0.418 56 A N 0.780 123.633 122.820 0.056 0.000 1.877 56 A HA -0.241 4.089 4.320 0.016 0.000 0.216 56 A C 2.493 180.147 177.584 0.117 0.000 1.186 56 A CA 2.451 54.536 52.037 0.080 0.000 0.620 56 A CB -1.048 17.971 19.000 0.031 0.000 0.822 56 A HN 0.463 nan 8.150 nan 0.000 0.443 57 E N -0.580 119.647 120.200 0.046 0.000 2.038 57 E HA -0.250 4.110 4.350 0.016 0.000 0.195 57 E C 2.296 178.892 176.600 -0.005 0.000 1.000 57 E CA 3.158 59.569 56.400 0.018 0.000 0.803 57 E CB -1.494 28.201 29.700 -0.010 0.000 0.750 57 E HN 0.922 nan 8.360 nan 0.000 0.448 58 K N 0.794 121.156 120.400 -0.064 0.000 2.059 58 K HA -0.225 4.105 4.320 0.016 0.000 0.212 58 K C 1.898 178.339 176.600 -0.265 0.000 1.050 58 K CA 1.903 58.067 56.287 -0.205 0.000 0.927 58 K CB -1.136 31.166 32.500 -0.329 0.000 0.714 58 K HN 0.821 nan 8.250 nan 0.000 0.447 59 H N -0.941 118.192 119.070 0.103 0.000 2.538 59 H HA 0.302 4.867 4.556 0.016 0.000 0.286 59 H C 1.360 176.843 175.328 0.258 0.000 1.035 59 H CA 0.193 56.364 56.048 0.204 0.000 1.169 59 H CB -0.203 29.709 29.762 0.251 0.000 1.417 59 H HN 0.666 nan 8.280 nan 0.000 0.567 60 G N 1.034 109.933 108.800 0.164 0.000 2.249 60 G HA2 -0.314 3.656 3.960 0.016 0.000 0.273 60 G HA3 -0.314 3.656 3.960 0.016 0.000 0.273 60 G C -0.540 174.346 174.900 -0.024 0.000 1.036 60 G CA 0.093 45.215 45.100 0.037 0.000 0.824 60 G HN 0.387 nan 8.290 nan 0.000 0.504 61 Y N -0.805 119.474 120.300 -0.035 0.000 2.360 61 Y HA 0.610 5.170 4.550 0.016 0.000 0.337 61 Y C 0.829 176.629 175.900 -0.166 0.000 1.039 61 Y CA -1.361 56.681 58.100 -0.096 0.000 1.109 61 Y CB 1.093 39.531 38.460 -0.037 0.000 1.201 61 Y HN 0.071 nan 8.280 nan 0.000 0.458 62 I N 3.751 124.193 120.570 -0.214 0.000 2.581 62 I HA 0.202 4.382 4.170 0.016 0.000 0.288 62 I C -0.379 175.647 176.117 -0.152 0.000 1.047 62 I CA -0.522 60.604 61.300 -0.289 0.000 1.374 62 I CB 1.269 38.897 38.000 -0.620 0.000 1.423 62 I HN 0.240 nan 8.210 nan 0.000 0.549 63 V N 6.459 126.354 119.914 -0.032 0.000 2.409 63 V HA 0.406 4.536 4.120 0.016 0.000 0.291 63 V C -0.076 176.089 176.094 0.119 0.000 1.020 63 V CA -0.733 61.617 62.300 0.083 0.000 0.848 63 V CB 1.804 33.693 31.823 0.109 0.000 0.990 63 V HN 0.637 nan 8.190 nan 0.000 0.430 64 E N 3.341 123.655 120.200 0.190 0.000 2.234 64 E HA 0.499 4.859 4.350 0.016 0.000 0.266 64 E C -0.868 175.821 176.600 0.149 0.000 0.877 64 E CA -0.541 55.972 56.400 0.188 0.000 0.758 64 E CB 2.947 32.822 29.700 0.292 0.000 1.170 64 E HN 0.714 nan 8.360 nan 0.000 0.415 65 E N 2.180 122.419 120.200 0.065 0.000 2.284 65 E HA 0.417 4.777 4.350 0.016 0.000 0.255 65 E C -2.269 174.307 176.600 -0.040 0.000 1.052 65 E CA -1.885 54.477 56.400 -0.063 0.000 0.904 65 E CB 0.906 30.538 29.700 -0.114 0.000 1.217 65 E HN 0.205 nan 8.360 nan 0.000 0.438 66 P HA 0.151 nan 4.420 nan 0.000 0.276 66 P C -0.176 177.076 177.300 -0.081 0.000 1.252 66 P CA -0.028 63.035 63.100 -0.061 0.000 0.802 66 P CB 0.755 32.434 31.700 -0.035 0.000 1.035 67 K N -0.506 119.819 120.400 -0.125 0.000 2.240 67 K HA 0.311 4.640 4.320 0.016 0.000 0.202 67 K C 1.330 177.838 176.600 -0.152 0.000 1.053 67 K CA 1.320 57.534 56.287 -0.122 0.000 0.973 67 K CB -1.334 31.088 32.500 -0.129 0.000 0.924 67 K HN 0.648 nan 8.250 nan 0.000 0.477 68 Q N 1.059 120.692 119.800 -0.278 0.000 2.299 68 Q HA 0.377 4.727 4.340 0.016 0.000 0.246 68 Q C 1.116 177.042 176.000 -0.123 0.000 0.935 68 Q CA 0.115 55.759 55.803 -0.265 0.000 0.887 68 Q CB 0.513 28.913 28.738 -0.564 0.000 1.223 68 Q HN 0.653 nan 8.270 nan 0.000 0.439 69 Q N 0.318 120.103 119.800 -0.024 0.000 2.062 69 Q HA -0.101 4.249 4.340 0.016 0.000 0.196 69 Q C 0.458 176.511 176.000 0.088 0.000 0.967 69 Q CA 1.366 57.182 55.803 0.022 0.000 0.832 69 Q CB 0.265 29.011 28.738 0.013 0.000 0.899 69 Q HN 0.963 nan 8.270 nan 0.000 0.442 70 N N 0.491 119.275 118.700 0.141 0.000 2.843 70 N HA 0.010 4.760 4.740 0.016 0.000 0.284 70 N C -1.215 174.440 175.510 0.242 0.000 1.274 70 N CA 0.180 53.325 53.050 0.158 0.000 1.045 70 N CB -0.193 38.360 38.487 0.110 0.000 1.370 70 N HN 0.099 nan 8.380 nan 0.000 0.525 71 H N -0.055 119.053 119.070 0.062 0.000 2.646 71 H HA 0.252 4.814 4.556 0.011 0.000 0.328 71 H C -1.181 174.199 175.328 0.086 0.000 0.998 71 H CA -0.979 55.118 56.048 0.082 0.000 1.225 71 H CB 0.544 30.327 29.762 0.035 0.000 1.457 71 H HN 0.301 nan 8.280 nan 0.000 0.505 72 Y N 6.481 126.789 120.300 0.013 0.000 2.397 72 Y HA 0.325 4.881 4.550 0.009 0.000 0.335 72 Y C -2.639 173.191 175.900 -0.117 0.000 1.213 72 Y CA -1.707 56.341 58.100 -0.087 0.000 1.391 72 Y CB 0.882 39.193 38.460 -0.249 0.000 1.293 72 Y HN 0.461 nan 8.280 nan 0.000 0.557 73 P HA 0.189 nan 4.420 nan 0.000 0.288 73 P C -0.594 176.467 177.300 -0.398 0.000 1.300 73 P CA -0.335 62.170 63.100 -0.991 0.000 0.910 73 P CB 1.772 32.626 31.700 -1.410 0.000 1.256 74 D N -0.310 119.884 120.400 -0.344 0.000 2.133 74 D HA -0.091 4.558 4.640 0.016 0.000 0.195 74 D C 0.157 175.949 176.300 -0.847 0.000 0.997 74 D CA 1.990 55.675 54.000 -0.525 0.000 0.840 74 D CB -0.252 40.275 40.800 -0.456 0.000 0.947 74 D HN 0.370 nan 8.370 nan 0.000 0.452 75 F N -0.813 119.100 119.950 -0.062 0.000 2.561 75 F HA 0.334 4.873 4.527 0.019 0.000 0.313 75 F C -0.080 175.723 175.800 0.004 0.000 1.126 75 F CA -0.862 57.134 58.000 -0.008 0.000 0.918 75 F CB 2.140 41.143 39.000 0.005 0.000 1.199 75 F HN -0.511 nan 8.300 nan 0.000 0.444 76 T N 4.634 119.338 114.554 0.251 0.000 2.791 76 T HA 0.634 4.993 4.350 0.016 0.000 0.288 76 T C -0.710 174.144 174.700 0.256 0.000 0.999 76 T CA -0.439 61.823 62.100 0.271 0.000 0.952 76 T CB 0.840 69.925 68.868 0.362 0.000 0.938 76 T HN 0.161 nan 8.240 nan 0.000 0.444 77 L N 4.356 125.686 121.223 0.178 0.000 2.331 77 L HA 0.780 5.130 4.340 0.016 0.000 0.275 77 L C -0.656 176.420 176.870 0.344 0.000 1.022 77 L CA -0.722 54.220 54.840 0.170 0.000 0.812 77 L CB 0.873 42.935 42.059 0.006 0.000 1.257 77 L HN 0.773 nan 8.230 nan 0.000 0.435 78 Y N -0.810 119.622 120.300 0.220 0.000 2.598 78 Y HA 0.425 4.984 4.550 0.014 0.000 0.333 78 Y C -1.474 174.309 175.900 -0.195 0.000 1.196 78 Y CA -1.507 56.627 58.100 0.057 0.000 1.145 78 Y CB 0.775 39.138 38.460 -0.161 0.000 1.349 78 Y HN 0.417 nan 8.280 nan 0.000 0.469 79 K N 3.671 123.846 120.400 -0.376 0.000 2.297 79 K HA 0.262 4.592 4.320 0.016 0.000 0.286 79 K C -2.289 174.233 176.600 -0.130 0.000 1.053 79 K CA -1.623 54.398 56.287 -0.443 0.000 0.940 79 K CB 1.329 33.507 32.500 -0.538 0.000 1.019 79 K HN 0.435 nan 8.250 nan 0.000 0.475 80 P HA -0.199 nan 4.420 nan 0.000 0.222 80 P C 0.590 177.890 177.300 0.000 0.000 1.142 80 P CA 1.182 64.275 63.100 -0.012 0.000 0.788 80 P CB 0.276 31.936 31.700 -0.067 0.000 0.767 81 S N -1.260 114.408 115.700 -0.054 0.000 2.348 81 S HA -0.045 4.434 4.470 0.016 0.000 0.219 81 S C 1.422 175.992 174.600 -0.050 0.000 1.033 81 S CA 1.167 59.335 58.200 -0.053 0.000 0.974 81 S CB -1.147 62.010 63.200 -0.073 0.000 0.868 81 S HN 0.248 nan 8.310 nan 0.000 0.459 82 E N 2.816 122.977 120.200 -0.066 0.000 2.206 82 E HA 0.363 4.723 4.350 0.016 0.000 0.244 82 E C -1.941 174.599 176.600 -0.100 0.000 1.055 82 E CA -2.272 54.083 56.400 -0.076 0.000 0.970 82 E CB -0.336 29.317 29.700 -0.078 0.000 1.256 82 E HN 0.480 nan 8.360 nan 0.000 0.456 83 P HA -0.063 nan 4.420 nan 0.000 0.239 83 P C 0.649 177.736 177.300 -0.355 0.000 1.184 83 P CA 1.238 64.152 63.100 -0.310 0.000 0.760 83 P CB -0.211 31.337 31.700 -0.253 0.000 0.884 84 N N -0.909 117.654 118.700 -0.229 0.000 2.235 84 N HA 0.258 5.007 4.740 0.016 0.000 0.231 84 N C 1.231 176.630 175.510 -0.185 0.000 1.177 84 N CA 0.126 53.052 53.050 -0.207 0.000 0.874 84 N CB -0.333 38.081 38.487 -0.122 0.000 1.097 84 N HN 0.252 nan 8.380 nan 0.000 0.518 85 K N 0.939 121.226 120.400 -0.188 0.000 2.861 85 K HA 0.293 4.623 4.320 0.016 0.000 0.210 85 K C 0.248 176.754 176.600 -0.156 0.000 1.112 85 K CA -0.467 55.743 56.287 -0.129 0.000 1.076 85 K CB -0.775 31.688 32.500 -0.062 0.000 0.853 85 K HN 0.538 nan 8.250 nan 0.000 0.463 86 K N 0.075 120.283 120.400 -0.321 0.000 2.319 86 K HA 0.436 4.766 4.320 0.016 0.000 0.265 86 K C -0.295 176.143 176.600 -0.269 0.000 1.000 86 K CA -0.068 55.982 56.287 -0.395 0.000 0.943 86 K CB 0.742 32.693 32.500 -0.915 0.000 0.950 86 K HN 0.358 nan 8.250 nan 0.000 0.485 87 I N 1.302 121.765 120.570 -0.178 0.000 2.465 87 I HA 0.273 4.452 4.170 0.016 0.000 0.291 87 I C -0.422 175.629 176.117 -0.110 0.000 1.014 87 I CA -0.785 60.335 61.300 -0.299 0.000 1.093 87 I CB 2.025 39.656 38.000 -0.615 0.000 1.267 87 I HN 0.552 nan 8.210 nan 0.000 0.431 88 A N 7.846 130.559 122.820 -0.179 0.000 2.276 88 A HA 0.828 5.158 4.320 0.016 0.000 0.316 88 A C -0.525 176.964 177.584 -0.158 0.000 1.229 88 A CA -0.370 51.563 52.037 -0.173 0.000 0.851 88 A CB 0.327 19.126 19.000 -0.334 0.000 1.165 88 A HN 0.674 nan 8.150 nan 0.000 0.513 89 I N 1.812 122.352 120.570 -0.051 0.000 2.465 89 I HA 0.411 4.591 4.170 0.016 0.000 0.291 89 I C -1.117 175.085 176.117 0.142 0.000 1.014 89 I CA -0.496 60.868 61.300 0.106 0.000 1.093 89 I CB 2.323 40.421 38.000 0.164 0.000 1.267 89 I HN 0.624 nan 8.210 nan 0.000 0.431 90 D N 5.522 126.019 120.400 0.162 0.000 2.896 90 D HA 0.454 5.103 4.640 0.016 0.000 0.241 90 D C -0.918 175.495 176.300 0.187 0.000 1.188 90 D CA -0.381 53.713 54.000 0.156 0.000 0.879 90 D CB 1.895 42.783 40.800 0.147 0.000 1.553 90 D HN 0.142 nan 8.370 nan 0.000 0.515 91 I N 3.268 123.979 120.570 0.234 0.000 2.342 91 I HA 0.335 4.514 4.170 0.016 0.000 0.291 91 I C 0.108 176.349 176.117 0.208 0.000 1.010 91 I CA -0.508 60.937 61.300 0.241 0.000 1.308 91 I CB 0.584 38.797 38.000 0.355 0.000 1.400 91 I HN 0.193 nan 8.210 nan 0.000 0.488 92 K N 4.772 125.271 120.400 0.166 0.000 2.371 92 K HA 0.674 5.004 4.320 0.016 0.000 0.251 92 K C -0.535 176.269 176.600 0.340 0.000 0.934 92 K CA -0.628 55.792 56.287 0.222 0.000 0.798 92 K CB 2.691 35.283 32.500 0.153 0.000 1.204 92 K HN 0.511 nan 8.250 nan 0.000 0.427 93 T N 0.153 114.956 114.554 0.415 0.000 2.907 93 T HA 0.581 4.941 4.350 0.016 0.000 0.292 93 T C -0.514 174.386 174.700 0.333 0.000 1.043 93 T CA -0.530 61.843 62.100 0.455 0.000 1.003 93 T CB 2.245 71.392 68.868 0.465 0.000 1.084 93 T HN 0.561 nan 8.240 nan 0.000 0.483 94 T N 0.704 115.379 114.554 0.203 0.000 2.762 94 T HA 0.685 5.045 4.350 0.016 0.000 0.301 94 T C -2.018 172.584 174.700 -0.162 0.000 1.299 94 T CA -0.696 61.332 62.100 -0.120 0.000 1.005 94 T CB 1.072 69.502 68.868 -0.730 0.000 1.377 94 T HN 0.619 nan 8.240 nan 0.000 0.504 95 Y N -0.541 119.498 120.300 -0.433 0.000 2.633 95 Y HA 0.857 5.413 4.550 0.009 0.000 0.339 95 Y C -0.557 175.074 175.900 -0.448 0.000 1.045 95 Y CA -0.947 56.680 58.100 -0.788 0.000 1.098 95 Y CB 1.341 39.281 38.460 -0.867 0.000 1.296 95 Y HN 0.683 nan 8.280 nan 0.000 0.494 96 T N -1.378 113.051 114.554 -0.209 0.000 2.912 96 T HA 0.636 4.995 4.350 0.016 0.000 0.299 96 T C -0.235 174.523 174.700 0.097 0.000 1.052 96 T CA -0.272 61.769 62.100 -0.099 0.000 0.996 96 T CB 0.562 69.372 68.868 -0.097 0.000 1.070 96 T HN 1.211 nan 8.240 nan 0.000 0.465 103 I N -1.962 118.390 120.570 -0.365 0.000 3.191 103 I HA 0.846 5.026 4.170 0.016 0.000 0.313 103 I C -0.664 175.265 176.117 -0.313 0.000 1.193 103 I CA -1.365 59.690 61.300 -0.409 0.000 0.968 103 I CB 2.655 40.395 38.000 -0.432 0.000 1.262 103 I HN 0.802 nan 8.210 nan 0.000 0.456 104 K N 1.527 121.699 120.400 -0.380 0.000 2.527 104 K HA 0.685 5.015 4.320 0.016 0.000 0.260 104 K C -2.056 174.333 176.600 -0.353 0.000 0.937 104 K CA -0.655 55.554 56.287 -0.129 0.000 0.826 104 K CB 2.305 34.830 32.500 0.042 0.000 1.359 104 K HN 0.509 nan 8.250 nan 0.000 0.434 105 F N 0.404 120.409 119.950 0.090 0.000 2.575 105 F HA 0.448 4.980 4.527 0.008 0.000 0.330 105 F C 0.237 176.096 175.800 0.100 0.000 1.056 105 F CA -0.694 57.352 58.000 0.076 0.000 0.964 105 F CB 2.321 41.380 39.000 0.097 0.000 1.258 105 F HN 0.608 nan 8.300 nan 0.000 0.484 106 T N -0.078 114.652 114.554 0.293 0.000 2.829 106 T HA 0.559 4.918 4.350 0.016 0.000 0.282 106 T C -0.074 174.745 174.700 0.199 0.000 0.990 106 T CA -0.633 61.577 62.100 0.183 0.000 1.028 106 T CB 0.944 69.891 68.868 0.131 0.000 0.951 106 T HN 0.558 nan 8.240 nan 0.000 0.460 107 L N 2.005 123.300 121.223 0.120 0.000 3.066 107 L HA 0.528 4.877 4.340 0.016 0.000 0.265 107 L C 1.146 178.060 176.870 0.074 0.000 1.232 107 L CA -0.399 54.512 54.840 0.119 0.000 1.031 107 L CB -0.363 41.766 42.059 0.117 0.000 1.379 107 L HN 1.220 nan 8.230 nan 0.000 0.563 108 G N -0.541 108.280 108.800 0.034 0.000 2.570 108 G HA2 0.020 3.989 3.960 0.016 0.000 0.686 108 G HA3 0.020 3.989 3.960 0.016 0.000 0.686 108 G C -0.133 174.664 174.900 -0.172 0.000 1.257 108 G CA -0.709 44.386 45.100 -0.007 0.000 0.846 108 G HN 0.242 nan 8.290 nan 0.000 0.627 109 G N -0.963 107.680 108.800 -0.262 0.000 2.544 109 G HA2 0.579 4.549 3.960 0.016 0.000 0.242 109 G HA3 0.579 4.549 3.960 0.016 0.000 0.242 109 G C 0.518 175.132 174.900 -0.477 0.000 1.247 109 G CA 0.618 45.478 45.100 -0.400 0.000 0.840 109 G HN 1.864 nan 8.290 nan 0.000 0.578 110 Y N -1.444 118.656 120.300 -0.334 0.000 2.531 110 Y HA 0.310 4.871 4.550 0.020 0.000 0.249 110 Y C 1.602 177.369 175.900 -0.221 0.000 1.168 110 Y CA 0.071 57.995 58.100 -0.294 0.000 1.226 110 Y CB -0.229 38.157 38.460 -0.123 0.000 1.177 110 Y HN 0.450 nan 8.280 nan 0.000 0.527 111 T N -3.516 110.837 114.554 -0.335 0.000 3.003 111 T HA 0.230 4.590 4.350 0.016 0.000 0.261 111 T C 1.095 175.632 174.700 -0.272 0.000 1.003 111 T CA 0.404 62.373 62.100 -0.217 0.000 0.917 111 T CB -0.383 68.348 68.868 -0.228 0.000 1.084 111 T HN 0.332 nan 8.240 nan 0.000 0.522 112 S N 2.352 117.794 115.700 -0.431 0.000 2.646 112 S HA 0.264 4.744 4.470 0.016 0.000 0.192 112 S C 1.479 175.793 174.600 -0.477 0.000 1.218 112 S CA 0.089 58.038 58.200 -0.419 0.000 1.545 112 S CB -1.118 61.831 63.200 -0.418 0.000 0.737 112 S HN 0.356 nan 8.310 nan 0.000 0.467 113 F N 2.138 121.921 119.950 -0.278 0.000 2.214 113 F HA -0.094 4.438 4.527 0.009 0.000 0.302 113 F C 2.021 177.408 175.800 -0.689 0.000 1.063 113 F CA 1.010 58.791 58.000 -0.365 0.000 1.319 113 F CB -1.331 37.499 39.000 -0.283 0.000 1.046 113 F HN 0.440 nan 8.300 nan 0.000 0.505 114 I N -1.198 118.830 120.570 -0.903 0.000 2.928 114 I HA 0.044 4.224 4.170 0.016 0.000 0.266 114 I C 2.084 177.957 176.117 -0.408 0.000 1.234 114 I CA 0.947 61.778 61.300 -0.783 0.000 1.483 114 I CB -0.308 37.347 38.000 -0.574 0.000 1.097 114 I HN 0.074 nan 8.210 nan 0.000 0.455 115 R N 0.748 121.064 120.500 -0.306 0.000 2.250 115 R HA 0.253 4.602 4.340 0.016 0.000 0.194 115 R C 0.343 176.582 176.300 -0.102 0.000 0.927 115 R CA 0.143 56.153 56.100 -0.149 0.000 1.052 115 R CB 0.191 30.428 30.300 -0.105 0.000 1.055 115 R HN 0.401 nan 8.270 nan 0.000 0.537 116 N N 1.136 119.762 118.700 -0.122 0.000 2.617 116 N HA 0.028 4.777 4.740 0.016 0.000 0.263 116 N C -0.086 175.428 175.510 0.007 0.000 1.074 116 N CA -0.116 52.909 53.050 -0.041 0.000 0.841 116 N CB 0.851 39.317 38.487 -0.035 0.000 1.221 116 N HN -0.095 nan 8.380 nan 0.000 0.529 117 N N 1.608 120.347 118.700 0.065 0.000 2.139 117 N HA -0.264 4.486 4.740 0.016 0.000 0.199 117 N C 1.163 176.804 175.510 0.218 0.000 1.003 117 N CA 2.792 55.952 53.050 0.183 0.000 0.892 117 N CB 0.116 38.722 38.487 0.198 0.000 1.039 117 N HN 0.645 nan 8.380 nan 0.000 0.461 118 T N -5.542 109.099 114.554 0.144 0.000 3.129 118 T HA 0.397 4.757 4.350 0.016 0.000 0.267 118 T C 0.346 175.098 174.700 0.087 0.000 1.018 118 T CA -0.014 62.168 62.100 0.136 0.000 0.903 118 T CB -0.061 68.872 68.868 0.109 0.000 1.067 118 T HN 0.339 nan 8.240 nan 0.000 0.549 119 K N 1.324 121.766 120.400 0.070 0.000 2.297 119 K HA 0.470 4.800 4.320 0.016 0.000 0.286 119 K C 0.432 177.033 176.600 0.001 0.000 1.053 119 K CA -0.365 55.931 56.287 0.015 0.000 0.940 119 K CB -0.854 31.637 32.500 -0.014 0.000 1.019 119 K HN 0.403 nan 8.250 nan 0.000 0.475 120 N N -0.414 118.190 118.700 -0.160 0.000 2.714 120 N HA -0.187 4.562 4.740 0.016 0.000 0.252 120 N C -0.541 174.750 175.510 -0.365 0.000 1.014 120 N CA 1.221 54.041 53.050 -0.385 0.000 0.735 120 N CB -1.402 37.034 38.487 -0.086 0.000 0.924 120 N HN 0.820 nan 8.380 nan 0.000 0.540 121 I N -1.951 118.366 120.570 -0.423 0.000 2.827 121 I HA 0.272 4.451 4.170 0.016 0.000 0.298 121 I C 0.902 177.112 176.117 0.156 0.000 1.235 121 I CA -0.960 60.303 61.300 -0.063 0.000 1.021 121 I CB 1.538 39.547 38.000 0.015 0.000 1.259 121 I HN -0.176 nan 8.210 nan 0.000 0.427 122 V N 5.666 125.744 119.914 0.274 0.000 2.358 122 V HA -0.125 4.005 4.120 0.016 0.000 0.246 122 V C 0.071 176.124 176.094 -0.068 0.000 1.047 122 V CA 1.546 63.965 62.300 0.199 0.000 1.035 122 V CB -0.843 31.085 31.823 0.175 0.000 0.658 122 V HN 0.606 nan 8.190 nan 0.000 0.452 123 Y N -1.868 118.626 120.300 0.324 0.000 2.570 123 Y HA 0.517 5.077 4.550 0.016 0.000 0.345 123 Y C -2.503 173.593 175.900 0.327 0.000 1.014 123 Y CA -2.981 55.253 58.100 0.223 0.000 1.063 123 Y CB 1.407 39.856 38.460 -0.017 0.000 1.272 123 Y HN -0.098 nan 8.280 nan 0.000 0.477 124 P HA -0.046 nan 4.420 nan 0.000 0.265 124 P C 0.501 178.082 177.300 0.470 0.000 1.193 124 P CA 0.445 63.746 63.100 0.335 0.000 0.765 124 P CB 0.308 32.142 31.700 0.223 0.000 0.823 125 F N 4.302 124.442 119.950 0.317 0.000 2.192 125 F HA -0.278 4.257 4.527 0.014 0.000 0.301 125 F C 1.559 177.577 175.800 0.364 0.000 1.079 125 F CA 2.306 60.526 58.000 0.367 0.000 1.303 125 F CB -0.444 38.721 39.000 0.274 0.000 1.024 125 F HN 0.355 nan 8.300 nan 0.000 0.494 126 D N -0.876 119.710 120.400 0.310 0.000 2.310 126 D HA -0.207 4.443 4.640 0.016 0.000 0.212 126 D C 1.548 177.872 176.300 0.041 0.000 0.965 126 D CA 1.146 55.234 54.000 0.147 0.000 0.879 126 D CB -0.928 39.963 40.800 0.152 0.000 0.921 126 D HN 0.483 nan 8.370 nan 0.000 0.510 127 Q N -1.148 118.667 119.800 0.025 0.000 2.403 127 Q HA 0.054 4.404 4.340 0.016 0.000 0.203 127 Q C -0.427 175.365 176.000 -0.346 0.000 0.932 127 Q CA 0.142 55.840 55.803 -0.175 0.000 0.945 127 Q CB 0.137 28.715 28.738 -0.265 0.000 1.045 127 Q HN 0.419 nan 8.270 nan 0.000 0.511 128 Y N 0.293 120.476 120.300 -0.196 0.000 2.330 128 Y HA 0.175 4.737 4.550 0.019 0.000 0.336 128 Y C 1.107 176.818 175.900 -0.315 0.000 1.036 128 Y CA -0.792 57.122 58.100 -0.311 0.000 1.125 128 Y CB 0.806 39.001 38.460 -0.442 0.000 1.194 128 Y HN 0.002 nan 8.280 nan 0.000 0.469 129 I N -0.498 119.976 120.570 -0.160 0.000 4.070 129 I HA 0.660 4.840 4.170 0.016 0.000 0.328 129 I C 0.456 176.508 176.117 -0.108 0.000 1.298 129 I CA 0.004 61.238 61.300 -0.109 0.000 1.173 129 I CB 0.525 38.480 38.000 -0.076 0.000 1.051 129 I HN 0.408 nan 8.210 nan 0.000 0.409 130 A N 0.725 123.381 122.820 -0.273 0.000 2.520 130 A HA 0.662 4.992 4.320 0.016 0.000 0.298 130 A C -1.394 175.884 177.584 -0.511 0.000 1.051 130 A CA -0.401 51.485 52.037 -0.251 0.000 0.690 130 A CB 0.847 19.663 19.000 -0.307 0.000 1.281 130 A HN 0.332 nan 8.150 nan 0.000 0.402 131 H N 1.767 120.867 119.070 0.050 0.000 2.866 131 H HA 0.249 4.814 4.556 0.015 0.000 0.287 131 H C -1.310 174.192 175.328 0.290 0.000 1.106 131 H CA -0.290 55.833 56.048 0.125 0.000 1.396 131 H CB 0.540 30.444 29.762 0.237 0.000 1.469 131 H HN 0.668 nan 8.280 nan 0.000 0.500 132 W N 2.658 124.032 121.300 0.124 0.000 2.375 132 W HA 0.334 5.002 4.660 0.013 0.000 0.336 132 W C 0.125 176.681 176.519 0.062 0.000 1.160 132 W CA -0.773 56.608 57.345 0.060 0.000 1.266 132 W CB 0.719 30.180 29.460 0.001 0.000 1.195 132 W HN 0.310 nan 8.180 nan 0.000 0.599 133 I N 3.733 124.444 120.570 0.235 0.000 2.418 133 I HA 0.300 4.479 4.170 0.016 0.000 0.287 133 I C -0.386 175.671 176.117 -0.100 0.000 1.008 133 I CA -1.650 59.695 61.300 0.076 0.000 1.104 133 I CB 1.064 39.084 38.000 0.033 0.000 1.264 133 I HN 0.195 nan 8.210 nan 0.000 0.438 134 I N 5.672 126.159 120.570 -0.137 0.000 2.307 134 I HA 0.390 4.570 4.170 0.016 0.000 0.289 134 I C 0.741 176.542 176.117 -0.528 0.000 1.021 134 I CA -0.247 60.854 61.300 -0.330 0.000 1.224 134 I CB 1.523 39.420 38.000 -0.171 0.000 1.376 134 I HN 0.622 nan 8.210 nan 0.000 0.470 135 G N 5.557 113.685 108.800 -1.120 0.000 2.371 135 G HA2 0.555 4.525 3.960 0.016 0.000 0.326 135 G HA3 0.555 4.525 3.960 0.016 0.000 0.326 135 G C -1.488 172.927 174.900 -0.810 0.000 1.127 135 G CA -0.199 44.197 45.100 -1.174 0.000 0.885 135 G HN 0.394 nan 8.290 nan 0.000 0.477 136 Y N 0.255 120.420 120.300 -0.224 0.000 2.425 136 Y HA 0.516 5.077 4.550 0.019 0.000 0.344 136 Y C -0.111 175.791 175.900 0.003 0.000 0.969 136 Y CA -0.687 57.273 58.100 -0.232 0.000 1.052 136 Y CB 2.924 41.064 38.460 -0.534 0.000 1.215 136 Y HN 0.369 nan 8.280 nan 0.000 0.451 137 V N 4.360 124.351 119.914 0.128 0.000 2.531 137 V HA 0.425 4.555 4.120 0.016 0.000 0.301 137 V C -1.189 174.969 176.094 0.107 0.000 1.034 137 V CA -1.079 61.282 62.300 0.101 0.000 0.865 137 V CB 1.054 32.917 31.823 0.067 0.000 0.995 137 V HN 0.654 nan 8.190 nan 0.000 0.424 138 Y N 1.407 121.756 120.300 0.082 0.000 2.536 138 Y HA 0.867 5.423 4.550 0.010 0.000 0.347 138 Y C -0.076 175.923 175.900 0.164 0.000 1.000 138 Y CA -1.104 57.083 58.100 0.144 0.000 1.051 138 Y CB 1.642 40.247 38.460 0.241 0.000 1.259 138 Y HN 0.499 nan 8.280 nan 0.000 0.468 139 T N 1.546 116.228 114.554 0.213 0.000 2.749 139 T HA 0.713 5.073 4.350 0.016 0.000 0.287 139 T C 0.193 175.070 174.700 0.295 0.000 0.970 139 T CA -0.609 61.566 62.100 0.124 0.000 0.980 139 T CB 0.684 69.614 68.868 0.102 0.000 0.924 139 T HN 1.041 nan 8.240 nan 0.000 0.456 140 R N 2.470 123.105 120.500 0.225 0.000 2.340 140 R HA 0.664 5.014 4.340 0.016 0.000 0.300 140 R C 0.844 177.244 176.300 0.166 0.000 1.069 140 R CA -0.608 55.678 56.100 0.309 0.000 0.984 140 R CB -0.592 29.843 30.300 0.225 0.000 1.003 140 R HN 0.923 nan 8.270 nan 0.000 0.459 148 L N 3.594 124.838 121.223 0.035 0.000 2.851 148 L HA 0.490 4.840 4.340 0.016 0.000 0.237 148 L C 0.433 177.275 176.870 -0.047 0.000 1.257 148 L CA 0.244 55.088 54.840 0.007 0.000 1.061 148 L CB -0.201 41.860 42.059 0.003 0.000 1.372 148 L HN 0.485 nan 8.230 nan 0.000 0.493 149 K N -0.639 119.708 120.400 -0.087 0.000 2.350 149 K HA 0.681 5.011 4.320 0.016 0.000 0.241 149 K C -0.250 176.157 176.600 -0.321 0.000 0.994 149 K CA -0.595 55.544 56.287 -0.248 0.000 0.839 149 K CB 1.645 33.918 32.500 -0.377 0.000 1.244 149 K HN 0.051 nan 8.250 nan 0.000 0.443 150 T N -1.171 113.120 114.554 -0.439 0.000 2.936 150 T HA 0.530 4.890 4.350 0.016 0.000 0.282 150 T C -0.727 173.692 174.700 -0.469 0.000 1.003 150 T CA -0.520 61.338 62.100 -0.404 0.000 1.005 150 T CB 0.617 69.160 68.868 -0.542 0.000 1.097 150 T HN 0.452 nan 8.240 nan 0.000 0.532 151 Y N -1.659 118.551 120.300 -0.150 0.000 2.715 151 Y HA 0.645 5.204 4.550 0.015 0.000 0.331 151 Y C 0.645 176.511 175.900 -0.056 0.000 1.197 151 Y CA -0.994 57.058 58.100 -0.080 0.000 1.079 151 Y CB 0.875 39.305 38.460 -0.050 0.000 1.298 151 Y HN 1.062 nan 8.280 nan 0.000 0.477 152 N N -0.375 118.421 118.700 0.161 0.000 2.328 152 N HA 0.673 5.423 4.740 0.016 0.000 0.299 152 N C -1.014 174.541 175.510 0.076 0.000 1.179 152 N CA -0.978 52.123 53.050 0.086 0.000 0.793 152 N CB 1.181 39.697 38.487 0.049 0.000 1.366 152 N HN 0.584 nan 8.380 nan 0.000 0.493 153 I N 1.400 122.002 120.570 0.054 0.000 2.577 153 I HA 0.325 4.505 4.170 0.016 0.000 0.299 153 I C 1.369 177.504 176.117 0.031 0.000 1.157 153 I CA 1.314 62.638 61.300 0.039 0.000 1.418 153 I CB -1.143 36.878 38.000 0.035 0.000 1.467 153 I HN 0.996 nan 8.210 nan 0.000 0.624 154 N N 3.699 122.416 118.700 0.028 0.000 2.478 154 N HA -0.111 4.638 4.740 0.016 0.000 0.222 154 N C 0.789 176.314 175.510 0.026 0.000 1.649 154 N CA 0.142 53.205 53.050 0.022 0.000 3.258 154 N CB -0.909 37.591 38.487 0.023 0.000 1.510 154 N HN 0.620 nan 8.380 nan 0.000 1.126 155 E N -0.165 120.059 120.200 0.039 0.000 2.476 155 E HA 0.364 4.724 4.350 0.016 0.000 0.199 155 E C 1.351 177.937 176.600 -0.023 0.000 1.021 155 E CA -0.158 56.275 56.400 0.056 0.000 0.907 155 E CB 0.297 30.097 29.700 0.166 0.000 0.974 155 E HN 0.554 nan 8.360 nan 0.000 0.489 156 L N 2.369 123.568 121.223 -0.040 0.000 2.211 156 L HA -0.277 4.073 4.340 0.016 0.000 0.216 156 L C 1.902 178.708 176.870 -0.107 0.000 1.092 156 L CA 1.275 56.062 54.840 -0.087 0.000 0.767 156 L CB -0.425 41.609 42.059 -0.042 0.000 0.894 156 L HN 0.306 nan 8.230 nan 0.000 0.437 157 N N -0.944 117.715 118.700 -0.068 0.000 2.521 157 N HA -0.085 4.665 4.740 0.016 0.000 0.188 157 N C 1.313 176.780 175.510 -0.070 0.000 1.146 157 N CA 1.135 54.149 53.050 -0.061 0.000 0.893 157 N CB -0.138 38.331 38.487 -0.030 0.000 0.975 157 N HN 0.516 nan 8.380 nan 0.000 0.451 158 E N 0.762 120.903 120.200 -0.098 0.000 2.511 158 E HA 0.267 4.626 4.350 0.016 0.000 0.209 158 E C 0.695 177.180 176.600 -0.192 0.000 0.986 158 E CA -0.324 56.032 56.400 -0.073 0.000 0.974 158 E CB 0.014 29.741 29.700 0.045 0.000 1.030 158 E HN 0.351 nan 8.360 nan 0.000 0.490 159 I N 3.244 123.573 120.570 -0.401 0.000 2.452 159 I HA 0.193 4.373 4.170 0.016 0.000 0.287 159 I C -2.100 173.872 176.117 -0.242 0.000 1.079 159 I CA -1.783 59.190 61.300 -0.545 0.000 1.387 159 I CB 1.330 38.952 38.000 -0.631 0.000 1.404 159 I HN 0.123 nan 8.210 nan 0.000 0.522 160 P HA 0.158 nan 4.420 nan 0.000 0.276 160 P C -0.965 176.289 177.300 -0.078 0.000 1.235 160 P CA -0.308 62.745 63.100 -0.077 0.000 0.772 160 P CB 0.606 32.294 31.700 -0.020 0.000 0.871 161 K N 4.484 124.825 120.400 -0.099 0.000 2.174 161 K HA 0.237 4.566 4.320 0.016 0.000 0.275 161 K C -1.468 175.115 176.600 -0.030 0.000 1.015 161 K CA -1.548 54.668 56.287 -0.119 0.000 0.933 161 K CB 0.912 33.229 32.500 -0.305 0.000 1.025 161 K HN 0.354 nan 8.250 nan 0.000 0.463 162 P HA -0.032 nan 4.420 nan 0.000 0.249 162 P C -1.100 176.365 177.300 0.274 0.000 1.229 162 P CA 0.478 63.668 63.100 0.150 0.000 0.788 162 P CB 0.085 31.845 31.700 0.100 0.000 1.072 163 Y N -4.475 115.832 120.300 0.013 0.000 2.504 163 Y HA 0.704 5.271 4.550 0.027 0.000 0.344 163 Y C 1.069 177.024 175.900 0.091 0.000 1.023 163 Y CA -1.748 56.420 58.100 0.112 0.000 1.020 163 Y CB 0.168 38.701 38.460 0.123 0.000 1.282 163 Y HN -0.368 nan 8.280 nan 0.000 0.454 164 K N 1.766 122.255 120.400 0.149 0.000 2.211 164 K HA 0.616 4.946 4.320 0.016 0.000 0.201 164 K C 0.645 177.261 176.600 0.026 0.000 1.052 164 K CA 0.942 57.247 56.287 0.030 0.000 0.973 164 K CB -0.295 32.237 32.500 0.053 0.000 0.766 164 K HN 1.434 nan 8.250 nan 0.000 0.466 165 G N -1.388 107.495 108.800 0.139 0.000 2.646 165 G HA2 0.486 4.455 3.960 0.016 0.000 0.291 165 G HA3 0.486 4.455 3.960 0.016 0.000 0.291 165 G C -1.764 173.272 174.900 0.226 0.000 1.445 165 G CA 0.271 45.439 45.100 0.113 0.000 0.814 165 G HN 0.920 nan 8.290 nan 0.000 0.495 166 V N 0.152 120.150 119.914 0.140 0.000 2.697 166 V HA 0.708 4.837 4.120 0.016 0.000 0.300 166 V C -1.300 174.775 176.094 -0.032 0.000 1.115 166 V CA -0.945 61.418 62.300 0.104 0.000 0.912 166 V CB 1.634 33.543 31.823 0.143 0.000 1.024 166 V HN 0.735 nan 8.190 nan 0.000 0.431 167 K N 4.473 124.804 120.400 -0.115 0.000 2.156 167 K HA 0.805 5.134 4.320 0.016 0.000 0.254 167 K C -1.166 175.346 176.600 -0.146 0.000 0.950 167 K CA -0.686 55.448 56.287 -0.255 0.000 0.849 167 K CB 2.657 34.730 32.500 -0.712 0.000 1.100 167 K HN 0.586 nan 8.250 nan 0.000 0.434 168 V N 3.407 123.267 119.914 -0.091 0.000 2.962 168 V HA 0.748 4.877 4.120 0.016 0.000 0.313 168 V C -1.878 174.275 176.094 0.099 0.000 1.099 168 V CA -0.724 61.445 62.300 -0.219 0.000 0.971 168 V CB 1.584 33.097 31.823 -0.516 0.000 1.028 168 V HN 0.743 nan 8.190 nan 0.000 0.430 169 F N 4.110 123.982 119.950 -0.131 0.000 2.654 169 F HA 0.768 5.307 4.527 0.020 0.000 0.308 169 F C -1.813 173.872 175.800 -0.191 0.000 1.108 169 F CA -1.162 56.778 58.000 -0.099 0.000 0.957 169 F CB 1.603 40.570 39.000 -0.056 0.000 1.309 169 F HN 0.570 nan 8.300 nan 0.000 0.446 170 L N 2.754 124.008 121.223 0.052 0.000 2.346 170 L HA 0.768 5.118 4.340 0.016 0.000 0.276 170 L C -1.222 175.654 176.870 0.010 0.000 1.006 170 L CA -0.515 54.279 54.840 -0.077 0.000 0.817 170 L CB 1.794 43.731 42.059 -0.203 0.000 1.272 170 L HN 0.938 nan 8.230 nan 0.000 0.421 171 Q N 1.876 121.672 119.800 -0.006 0.000 2.578 171 Q HA 0.303 4.652 4.340 0.016 0.000 0.284 171 Q C -1.912 174.059 176.000 -0.047 0.000 0.960 171 Q CA -0.624 55.147 55.803 -0.053 0.000 0.809 171 Q CB 1.893 30.660 28.738 0.048 0.000 1.462 171 Q HN 0.634 nan 8.270 nan 0.000 0.392 172 D N 1.795 122.120 120.400 -0.125 0.000 2.389 172 D HA 0.132 4.781 4.640 0.016 0.000 0.247 172 D C 0.613 176.849 176.300 -0.105 0.000 1.128 172 D CA -0.060 53.929 54.000 -0.018 0.000 0.884 172 D CB 1.007 41.740 40.800 -0.112 0.000 1.194 172 D HN 0.515 nan 8.370 nan 0.000 0.441 173 K N 3.043 123.478 120.400 0.059 0.000 2.015 173 K HA -0.188 4.142 4.320 0.016 0.000 0.216 173 K C 1.893 178.321 176.600 -0.287 0.000 1.052 173 K CA 1.557 57.836 56.287 -0.014 0.000 0.937 173 K CB -0.186 32.376 32.500 0.105 0.000 0.719 173 K HN 0.825 nan 8.250 nan 0.000 0.446 174 W N 0.890 121.827 121.300 -0.606 0.000 2.331 174 W HA -0.166 4.503 4.660 0.015 0.000 0.291 174 W C 1.269 177.621 176.519 -0.278 0.000 1.214 174 W CA 0.787 57.545 57.345 -0.978 0.000 1.228 174 W CB -0.837 28.146 29.460 -0.796 0.000 1.135 174 W HN -0.064 nan 8.180 nan 0.000 0.537 175 V N 3.059 122.327 119.914 -1.077 0.000 2.427 175 V HA -0.270 3.860 4.120 0.016 0.000 0.248 175 V C 2.338 178.184 176.094 -0.414 0.000 1.051 175 V CA 2.243 63.926 62.300 -1.028 0.000 1.048 175 V CB -0.742 30.452 31.823 -1.048 0.000 0.666 175 V HN 0.357 nan 8.190 nan 0.000 0.456 176 I N -1.344 119.065 120.570 -0.268 0.000 3.875 176 I HA 0.529 4.709 4.170 0.016 0.000 0.329 176 I C 0.950 177.092 176.117 0.041 0.000 1.295 176 I CA -0.218 60.982 61.300 -0.166 0.000 1.129 176 I CB -0.236 37.729 38.000 -0.058 0.000 1.008 176 I HN 0.045 nan 8.210 nan 0.000 0.413 177 A N 1.583 124.504 122.820 0.168 0.000 2.425 177 A HA 0.665 4.995 4.320 0.016 0.000 0.249 177 A C 0.658 178.502 177.584 0.433 0.000 1.084 177 A CA 0.256 52.547 52.037 0.423 0.000 0.781 177 A CB -0.012 19.447 19.000 0.764 0.000 1.019 177 A HN 0.488 nan 8.150 nan 0.000 0.490 178 G N -0.000 109.037 108.800 0.395 0.000 2.642 178 G HA2 0.468 4.437 3.960 0.016 0.000 0.291 178 G HA3 0.468 4.437 3.960 0.016 0.000 0.291 178 G C 0.047 175.136 174.900 0.316 0.000 1.345 178 G CA 0.272 45.503 45.100 0.219 0.000 1.043 178 G HN 0.709 nan 8.290 nan 0.000 0.528 179 D N -1.592 118.833 120.400 0.041 0.000 2.369 179 D HA 0.086 4.736 4.640 0.016 0.000 0.211 179 D C 0.600 177.059 176.300 0.265 0.000 1.077 179 D CA 0.004 53.946 54.000 -0.097 0.000 0.842 179 D CB 0.136 40.686 40.800 -0.417 0.000 0.947 179 D HN 0.168 nan 8.370 nan 0.000 0.509 180 L N 0.804 122.239 121.223 0.353 0.000 2.334 180 L HA 0.650 4.999 4.340 0.016 0.000 0.276 180 L C 0.356 177.503 176.870 0.460 0.000 1.014 180 L CA -1.545 53.516 54.840 0.368 0.000 0.815 180 L CB 1.869 44.071 42.059 0.240 0.000 1.268 180 L HN -0.112 nan 8.230 nan 0.000 0.428 181 A N 1.428 124.513 122.820 0.442 0.000 2.531 181 A HA 0.313 4.643 4.320 0.016 0.000 0.236 181 A C 1.185 178.909 177.584 0.234 0.000 1.062 181 A CA 0.463 52.714 52.037 0.358 0.000 0.760 181 A CB 0.262 19.535 19.000 0.456 0.000 0.995 181 A HN 0.990 nan 8.150 nan 0.000 0.501 182 G N 0.428 109.316 108.800 0.146 0.000 2.880 182 G HA2 0.368 4.338 3.960 0.016 0.000 0.209 182 G HA3 0.368 4.338 3.960 0.016 0.000 0.209 182 G C 0.431 175.397 174.900 0.111 0.000 1.157 182 G CA 0.961 46.131 45.100 0.118 0.000 0.779 182 G HN 1.723 nan 8.290 nan 0.000 0.539 183 S N -2.806 112.971 115.700 0.129 0.000 2.565 183 S HA 0.597 5.076 4.470 0.016 0.000 0.274 183 S C 0.512 175.188 174.600 0.128 0.000 1.144 183 S CA 0.020 58.282 58.200 0.102 0.000 0.849 183 S CB 1.202 64.436 63.200 0.056 0.000 1.103 183 S HN 0.348 nan 8.310 nan 0.000 0.455 184 G N 1.962 110.823 108.800 0.102 0.000 2.670 184 G HA2 0.050 4.019 3.960 0.016 0.000 0.219 184 G HA3 0.050 4.019 3.960 0.016 0.000 0.219 184 G C 1.092 176.029 174.900 0.062 0.000 1.342 184 G CA 0.619 45.782 45.100 0.105 0.000 0.902 184 G HN 0.881 nan 8.290 nan 0.000 0.553 185 N N 1.167 119.889 118.700 0.036 0.000 2.348 185 N HA -0.098 4.652 4.740 0.016 0.000 0.185 185 N C 1.604 177.101 175.510 -0.022 0.000 1.019 185 N CA 2.067 55.123 53.050 0.009 0.000 0.880 185 N CB -0.995 37.497 38.487 0.009 0.000 0.965 185 N HN 0.391 nan 8.380 nan 0.000 0.437 186 T N -4.003 110.535 114.554 -0.026 0.000 3.145 186 T HA 0.083 4.443 4.350 0.016 0.000 0.255 186 T C 0.306 174.918 174.700 -0.147 0.000 1.039 186 T CA 0.112 62.172 62.100 -0.065 0.000 0.928 186 T CB -1.250 67.599 68.868 -0.032 0.000 1.029 186 T HN 0.368 nan 8.240 nan 0.000 0.554 187 T N 0.895 115.349 114.554 -0.167 0.000 3.290 187 T HA -0.246 4.114 4.350 0.016 0.000 0.422 187 T C -0.170 174.210 174.700 -0.534 0.000 0.771 187 T CA 0.358 62.211 62.100 -0.412 0.000 2.100 187 T CB -2.411 66.003 68.868 -0.756 0.000 1.676 187 T HN 0.681 nan 8.240 nan 0.000 0.613 188 N N 0.370 118.984 118.700 -0.144 0.000 2.472 188 N HA 0.515 5.264 4.740 0.016 0.000 0.289 188 N C 0.426 175.910 175.510 -0.044 0.000 1.156 188 N CA -0.929 52.055 53.050 -0.110 0.000 0.940 188 N CB 1.040 39.502 38.487 -0.042 0.000 1.200 188 N HN 0.434 nan 8.380 nan 0.000 0.511 189 I N 0.865 121.265 120.570 -0.283 0.000 2.496 189 I HA 0.117 4.297 4.170 0.016 0.000 0.285 189 I C 1.146 177.091 176.117 -0.286 0.000 1.080 189 I CA -0.167 60.662 61.300 -0.784 0.000 1.404 189 I CB 0.795 38.242 38.000 -0.923 0.000 1.403 189 I HN 0.430 nan 8.210 nan 0.000 0.539 190 G N 4.135 112.849 108.800 -0.142 0.000 2.348 190 G HA2 0.435 4.404 3.960 0.016 0.000 0.312 190 G HA3 0.435 4.404 3.960 0.016 0.000 0.312 190 G C -0.055 174.967 174.900 0.203 0.000 1.126 190 G CA -0.431 44.739 45.100 0.117 0.000 0.865 190 G HN 0.690 nan 8.290 nan 0.000 0.474 191 S N 1.748 117.610 115.700 0.269 0.000 2.634 191 S HA 0.493 4.973 4.470 0.016 0.000 0.261 191 S C 0.826 175.604 174.600 0.297 0.000 1.271 191 S CA -0.707 57.702 58.200 0.348 0.000 0.985 191 S CB 0.503 64.058 63.200 0.592 0.000 0.968 191 S HN 0.910 nan 8.310 nan 0.000 0.568 192 I N -0.572 120.119 120.570 0.201 0.000 2.836 192 I HA 0.215 4.395 4.170 0.016 0.000 0.285 192 I C 0.535 176.783 176.117 0.218 0.000 1.174 192 I CA -0.335 61.013 61.300 0.079 0.000 1.405 192 I CB 0.222 38.117 38.000 -0.176 0.000 1.385 192 I HN 0.747 nan 8.210 nan 0.000 0.594 193 H N 5.551 124.653 119.070 0.053 0.000 2.741 193 H HA 0.737 5.302 4.556 0.016 0.000 0.261 193 H C -0.879 174.443 175.328 -0.009 0.000 1.365 193 H CA -0.055 56.030 56.048 0.061 0.000 1.266 193 H CB 0.472 30.247 29.762 0.021 0.000 1.485 193 H HN 0.901 nan 8.280 nan 0.000 0.529 194 A N 4.474 127.314 122.820 0.033 0.000 2.593 194 A HA 0.380 4.710 4.320 0.016 0.000 0.304 194 A C -1.064 176.509 177.584 -0.018 0.000 1.233 194 A CA -0.780 51.211 52.037 -0.078 0.000 0.661 194 A CB 1.078 20.010 19.000 -0.114 0.000 1.338 194 A HN 0.691 nan 8.150 nan 0.000 0.495 195 H N -0.136 118.994 119.070 0.101 0.000 2.629 195 H HA 0.193 4.758 4.556 0.016 0.000 0.357 195 H C 0.800 176.259 175.328 0.218 0.000 1.121 195 H CA 0.653 56.777 56.048 0.127 0.000 1.406 195 H CB 0.626 30.427 29.762 0.064 0.000 1.456 195 H HN 0.752 nan 8.280 nan 0.000 0.579 196 Y N 3.530 123.988 120.300 0.262 0.000 2.096 196 Y HA -0.406 4.153 4.550 0.014 0.000 0.278 196 Y C 2.367 178.320 175.900 0.088 0.000 1.192 196 Y CA 3.254 61.454 58.100 0.167 0.000 1.143 196 Y CB -0.436 38.083 38.460 0.098 0.000 0.963 196 Y HN 0.726 nan 8.280 nan 0.000 0.505 197 K N 0.034 120.379 120.400 -0.090 0.000 2.103 197 K HA -0.195 4.134 4.320 0.016 0.000 0.207 197 K C 1.750 178.207 176.600 -0.237 0.000 1.048 197 K CA 2.009 58.172 56.287 -0.206 0.000 0.930 197 K CB -1.172 31.299 32.500 -0.048 0.000 0.716 197 K HN 0.581 nan 8.250 nan 0.000 0.444 198 D N -0.850 119.455 120.400 -0.158 0.000 2.178 198 D HA 0.004 4.654 4.640 0.016 0.000 0.202 198 D C 1.661 177.681 176.300 -0.467 0.000 0.974 198 D CA 0.689 54.530 54.000 -0.264 0.000 0.841 198 D CB -0.225 40.431 40.800 -0.241 0.000 0.953 198 D HN 0.498 nan 8.370 nan 0.000 0.478 199 F N 0.551 120.197 119.950 -0.507 0.000 2.113 199 F HA -0.152 4.387 4.527 0.020 0.000 0.297 199 F C 2.493 177.800 175.800 -0.823 0.000 1.103 199 F CA 0.928 58.449 58.000 -0.798 0.000 1.248 199 F CB -0.731 37.424 39.000 -1.408 0.000 0.999 199 F HN -0.128 nan 8.300 nan 0.000 0.475 200 V N 0.171 119.685 119.914 -0.668 0.000 2.427 200 V HA -0.188 3.942 4.120 0.016 0.000 0.248 200 V C 2.038 177.936 176.094 -0.328 0.000 1.051 200 V CA 2.427 64.440 62.300 -0.480 0.000 1.048 200 V CB -1.131 30.400 31.823 -0.487 0.000 0.666 200 V HN 0.356 nan 8.190 nan 0.000 0.456 201 E N 0.224 120.235 120.200 -0.315 0.000 2.268 201 E HA 0.157 4.516 4.350 0.016 0.000 0.195 201 E C 2.082 178.532 176.600 -0.251 0.000 0.995 201 E CA 1.458 57.716 56.400 -0.236 0.000 0.836 201 E CB -1.252 28.329 29.700 -0.199 0.000 0.763 201 E HN 2.174 nan 8.360 nan 0.000 0.491 202 G N -1.210 107.396 108.800 -0.324 0.000 2.225 202 G HA2 0.045 4.015 3.960 0.016 0.000 0.264 202 G HA3 0.045 4.015 3.960 0.016 0.000 0.264 202 G C 0.578 175.293 174.900 -0.309 0.000 1.060 202 G CA 1.024 45.919 45.100 -0.342 0.000 0.833 202 G HN 1.432 nan 8.290 nan 0.000 0.498 203 K N 0.226 120.442 120.400 -0.306 0.000 2.155 203 K HA 0.700 5.030 4.320 0.016 0.000 0.240 203 K C 1.262 177.712 176.600 -0.251 0.000 1.193 203 K CA 0.856 57.002 56.287 -0.236 0.000 1.104 203 K CB 0.118 32.496 32.500 -0.204 0.000 1.558 203 K HN 1.552 nan 8.250 nan 0.000 0.313 204 G N 0.026 108.693 108.800 -0.222 0.000 2.510 204 G HA2 0.475 4.444 3.960 0.016 0.000 0.280 204 G HA3 0.475 4.444 3.960 0.016 0.000 0.280 204 G C 0.942 175.771 174.900 -0.118 0.000 1.386 204 G CA 0.073 45.068 45.100 -0.175 0.000 1.047 204 G HN 0.970 nan 8.290 nan 0.000 0.527 205 I N -3.954 116.540 120.570 -0.126 0.000 4.187 205 I HA 0.477 4.657 4.170 0.016 0.000 0.326 205 I C -0.275 175.722 176.117 -0.200 0.000 1.302 205 I CA -0.375 60.791 61.300 -0.223 0.000 1.196 205 I CB 0.313 38.073 38.000 -0.399 0.000 1.095 205 I HN 0.048 nan 8.210 nan 0.000 0.411 206 F N 2.671 122.698 119.950 0.129 0.000 2.375 206 F HA 0.294 4.830 4.527 0.014 0.000 0.333 206 F C 1.302 177.286 175.800 0.306 0.000 1.104 206 F CA -0.225 57.911 58.000 0.228 0.000 1.149 206 F CB 0.549 39.777 39.000 0.379 0.000 1.190 206 F HN -0.076 nan 8.300 nan 0.000 0.533 207 D N -0.075 120.594 120.400 0.449 0.000 2.289 207 D HA -0.002 4.648 4.640 0.016 0.000 0.207 207 D C 0.551 176.999 176.300 0.245 0.000 0.966 207 D CA 0.924 55.106 54.000 0.303 0.000 0.868 207 D CB 0.300 41.223 40.800 0.204 0.000 0.943 207 D HN 0.437 nan 8.370 nan 0.000 0.514 208 S N -1.685 114.091 115.700 0.126 0.000 2.636 208 S HA 0.209 4.689 4.470 0.016 0.000 0.268 208 S C 0.446 174.615 174.600 -0.718 0.000 1.159 208 S CA -0.803 57.157 58.200 -0.399 0.000 0.815 208 S CB 2.000 65.085 63.200 -0.191 0.000 1.130 208 S HN -0.111 nan 8.310 nan 0.000 0.471 209 E N 0.215 119.695 120.200 -1.201 0.000 2.208 209 E HA -0.118 4.241 4.350 0.016 0.000 0.193 209 E C 1.235 177.728 176.600 -0.178 0.000 0.988 209 E CA 1.399 57.289 56.400 -0.849 0.000 0.828 209 E CB -0.204 28.909 29.700 -0.978 0.000 0.763 209 E HN 0.728 nan 8.360 nan 0.000 0.478 210 D N 0.549 120.849 120.400 -0.167 0.000 2.117 210 D HA -0.215 4.434 4.640 0.016 0.000 0.197 210 D C 1.930 178.246 176.300 0.026 0.000 0.987 210 D CA 1.344 55.332 54.000 -0.021 0.000 0.829 210 D CB 0.001 40.793 40.800 -0.014 0.000 0.961 210 D HN 0.217 nan 8.370 nan 0.000 0.460 211 E N -1.271 118.946 120.200 0.028 0.000 2.107 211 E HA -0.156 4.203 4.350 0.016 0.000 0.191 211 E C 1.927 178.412 176.600 -0.192 0.000 0.982 211 E CA 0.499 56.953 56.400 0.091 0.000 0.809 211 E CB -0.293 29.558 29.700 0.252 0.000 0.756 211 E HN 0.443 nan 8.360 nan 0.000 0.459 212 F N 1.436 121.064 119.950 -0.536 0.000 2.095 212 F HA -0.208 4.327 4.527 0.013 0.000 0.298 212 F C 1.835 177.448 175.800 -0.311 0.000 1.104 212 F CA 1.450 58.860 58.000 -0.983 0.000 1.232 212 F CB -0.301 38.439 39.000 -0.434 0.000 0.987 212 F HN -0.022 nan 8.300 nan 0.000 0.475 213 L N 0.078 121.153 121.223 -0.247 0.000 2.056 213 L HA -0.187 4.163 4.340 0.016 0.000 0.207 213 L C 2.202 178.992 176.870 -0.133 0.000 1.078 213 L CA 1.829 56.542 54.840 -0.212 0.000 0.749 213 L CB -0.836 41.274 42.059 0.086 0.000 0.901 213 L HN 0.203 nan 8.230 nan 0.000 0.433 214 D N -0.862 119.511 120.400 -0.045 0.000 2.117 214 D HA -0.255 4.394 4.640 0.016 0.000 0.198 214 D C 2.052 178.337 176.300 -0.025 0.000 0.982 214 D CA 1.069 55.108 54.000 0.066 0.000 0.828 214 D CB -0.040 40.898 40.800 0.230 0.000 0.967 214 D HN 0.256 nan 8.370 nan 0.000 0.464 215 Y N -0.603 119.421 120.300 -0.461 0.000 2.097 215 Y HA -0.185 4.373 4.550 0.014 0.000 0.282 215 Y C 1.647 177.216 175.900 -0.551 0.000 1.152 215 Y CA 1.859 59.517 58.100 -0.737 0.000 1.136 215 Y CB -0.485 37.435 38.460 -0.900 0.000 0.975 215 Y HN 0.077 nan 8.280 nan 0.000 0.498 216 W N 0.211 121.374 121.300 -0.228 0.000 2.595 216 W HA 0.041 4.716 4.660 0.025 0.000 0.257 216 W C 2.252 178.629 176.519 -0.237 0.000 1.267 216 W CA 0.590 57.743 57.345 -0.320 0.000 1.300 216 W CB -0.063 29.114 29.460 -0.471 0.000 1.120 216 W HN -0.102 nan 8.180 nan 0.000 0.618 217 R N -0.029 120.456 120.500 -0.025 0.000 2.193 217 R HA -0.002 4.348 4.340 0.016 0.000 0.213 217 R C 0.968 177.269 176.300 0.001 0.000 1.055 217 R CA 0.778 56.879 56.100 0.001 0.000 0.995 217 R CB -0.172 30.135 30.300 0.011 0.000 0.893 217 R HN 0.162 nan 8.270 nan 0.000 0.459 218 N N -0.514 118.158 118.700 -0.048 0.000 2.200 218 N HA -0.027 4.723 4.740 0.016 0.000 0.224 218 N C -0.836 174.468 175.510 -0.343 0.000 1.179 218 N CA -0.094 52.893 53.050 -0.104 0.000 0.877 218 N CB 0.585 39.063 38.487 -0.016 0.000 1.072 218 N HN 0.086 nan 8.380 nan 0.000 0.519 219 Y N 2.650 122.626 120.300 -0.540 0.000 2.526 219 Y HA -0.010 4.550 4.550 0.017 0.000 0.330 219 Y C 0.623 176.206 175.900 -0.528 0.000 1.156 219 Y CA 0.261 57.873 58.100 -0.813 0.000 1.419 219 Y CB 0.500 38.393 38.460 -0.945 0.000 1.250 219 Y HN -0.075 nan 8.280 nan 0.000 0.540 220 E N 5.194 124.849 120.200 -0.909 0.000 2.313 220 E HA 0.155 4.515 4.350 0.016 0.000 0.272 220 E C 0.745 177.119 176.600 -0.378 0.000 1.038 220 E CA -0.356 55.734 56.400 -0.518 0.000 0.863 220 E CB 1.272 30.664 29.700 -0.513 0.000 1.060 220 E HN 0.775 nan 8.360 nan 0.000 0.402 221 R N 0.174 120.645 120.500 -0.049 0.000 2.075 221 R HA -0.061 4.289 4.340 0.016 0.000 0.232 221 R C 1.329 177.656 176.300 0.045 0.000 1.126 221 R CA 1.454 57.634 56.100 0.133 0.000 0.963 221 R CB -0.169 30.206 30.300 0.126 0.000 0.858 221 R HN 0.610 nan 8.270 nan 0.000 0.435 222 T N -3.540 110.975 114.554 -0.066 0.000 2.952 222 T HA 0.278 4.638 4.350 0.016 0.000 0.286 222 T C 1.009 175.628 174.700 -0.136 0.000 1.024 222 T CA -0.824 61.240 62.100 -0.061 0.000 1.029 222 T CB 2.013 70.855 68.868 -0.045 0.000 1.094 222 T HN -0.101 nan 8.240 nan 0.000 0.515 223 S N 0.750 116.396 115.700 -0.090 0.000 2.368 223 S HA -0.093 4.386 4.470 0.016 0.000 0.225 223 S C 2.843 177.370 174.600 -0.121 0.000 1.030 223 S CA 1.802 59.936 58.200 -0.110 0.000 0.999 223 S CB -1.013 62.156 63.200 -0.051 0.000 0.844 223 S HN 0.932 nan 8.310 nan 0.000 0.459 224 Q N 0.916 120.662 119.800 -0.090 0.000 2.135 224 Q HA 0.045 4.395 4.340 0.016 0.000 0.204 224 Q C 2.083 178.017 176.000 -0.109 0.000 0.981 224 Q CA 1.628 57.383 55.803 -0.081 0.000 0.856 224 Q CB -1.086 27.618 28.738 -0.056 0.000 0.902 224 Q HN 0.647 nan 8.270 nan 0.000 0.425 225 L N -0.802 120.337 121.223 -0.141 0.000 2.240 225 L HA -0.014 4.335 4.340 0.016 0.000 0.211 225 L C 2.766 179.475 176.870 -0.268 0.000 1.106 225 L CA 0.732 55.467 54.840 -0.175 0.000 0.793 225 L CB -0.035 41.920 42.059 -0.172 0.000 0.927 225 L HN 0.360 nan 8.230 nan 0.000 0.446 226 R N -0.277 120.028 120.500 -0.325 0.000 2.210 226 R HA -0.031 4.318 4.340 0.016 0.000 0.203 226 R C 2.236 178.359 176.300 -0.296 0.000 1.010 226 R CA 0.960 56.787 56.100 -0.455 0.000 1.008 226 R CB -0.522 29.452 30.300 -0.543 0.000 0.923 226 R HN 0.504 nan 8.270 nan 0.000 0.469 227 N N 1.336 119.925 118.700 -0.186 0.000 2.223 227 N HA -0.166 4.583 4.740 0.016 0.000 0.185 227 N C 1.237 176.701 175.510 -0.077 0.000 1.016 227 N CA 1.686 54.672 53.050 -0.107 0.000 0.863 227 N CB -0.690 37.753 38.487 -0.074 0.000 0.983 227 N HN 0.519 nan 8.380 nan 0.000 0.429 228 D N -1.308 119.037 120.400 -0.091 0.000 2.559 228 D HA 0.454 5.104 4.640 0.016 0.000 0.234 228 D C 0.918 177.194 176.300 -0.041 0.000 1.226 228 D CA 0.351 54.327 54.000 -0.041 0.000 0.830 228 D CB -0.150 40.632 40.800 -0.029 0.000 1.028 228 D HN 0.658 nan 8.370 nan 0.000 0.492 229 K N -1.278 119.046 120.400 -0.127 0.000 3.149 229 K HA 0.477 4.807 4.320 0.016 0.000 0.270 229 K C -1.273 175.246 176.600 -0.134 0.000 1.757 229 K CA -0.088 56.060 56.287 -0.233 0.000 1.163 229 K CB 1.202 33.369 32.500 -0.556 0.000 2.516 229 K HN 0.389 nan 8.250 nan 0.000 0.565 230 Y N -1.203 118.873 120.300 -0.374 0.000 2.565 230 Y HA 0.505 5.064 4.550 0.016 0.000 0.330 230 Y C -0.725 175.015 175.900 -0.268 0.000 1.150 230 Y CA -1.095 56.861 58.100 -0.238 0.000 1.055 230 Y CB 0.917 39.269 38.460 -0.179 0.000 1.337 230 Y HN 0.192 nan 8.280 nan 0.000 0.457 231 N N 1.295 120.003 118.700 0.012 0.000 2.159 231 N HA 0.101 4.851 4.740 0.016 0.000 0.217 231 N C -1.225 174.408 175.510 0.206 0.000 1.223 231 N CA 0.370 53.410 53.050 -0.017 0.000 0.896 231 N CB 0.300 38.753 38.487 -0.056 0.000 1.064 231 N HN 0.979 nan 8.380 nan 0.000 0.518 232 N N -1.512 117.372 118.700 0.307 0.000 3.039 232 N HA 0.141 4.891 4.740 0.016 0.000 0.257 232 N C 0.422 176.130 175.510 0.330 0.000 1.497 232 N CA -0.677 52.541 53.050 0.281 0.000 0.861 232 N CB 0.342 38.907 38.487 0.129 0.000 1.479 232 N HN -0.260 nan 8.380 nan 0.000 0.547 233 I N 0.351 120.976 120.570 0.091 0.000 2.226 233 I HA -0.141 4.039 4.170 0.016 0.000 0.245 233 I C 1.589 177.800 176.117 0.157 0.000 1.100 233 I CA 1.649 62.974 61.300 0.041 0.000 1.374 233 I CB -0.712 37.144 38.000 -0.240 0.000 1.057 233 I HN 0.643 nan 8.210 nan 0.000 0.413 234 S N 0.211 115.971 115.700 0.100 0.000 2.353 234 S HA -0.254 4.225 4.470 0.016 0.000 0.222 234 S C 1.905 176.583 174.600 0.129 0.000 1.035 234 S CA 1.771 60.025 58.200 0.090 0.000 1.025 234 S CB -0.468 62.767 63.200 0.058 0.000 0.902 234 S HN 0.546 nan 8.310 nan 0.000 0.440 235 E N -0.230 120.070 120.200 0.167 0.000 2.085 235 E HA -0.197 4.163 4.350 0.016 0.000 0.194 235 E C 1.887 178.615 176.600 0.213 0.000 0.994 235 E CA 1.328 57.849 56.400 0.200 0.000 0.801 235 E CB -0.246 29.590 29.700 0.226 0.000 0.743 235 E HN 0.663 nan 8.360 nan 0.000 0.453 236 Y N 1.441 121.728 120.300 -0.022 0.000 2.181 236 Y HA -0.180 4.381 4.550 0.018 0.000 0.288 236 Y C 2.002 177.912 175.900 0.017 0.000 1.146 236 Y CA 1.566 59.435 58.100 -0.384 0.000 1.164 236 Y CB 0.005 38.225 38.460 -0.399 0.000 0.982 236 Y HN -0.163 nan 8.280 nan 0.000 0.515 237 R N 0.059 120.535 120.500 -0.040 0.000 2.075 237 R HA -0.172 4.178 4.340 0.016 0.000 0.232 237 R C 2.246 178.531 176.300 -0.025 0.000 1.126 237 R CA 1.263 57.307 56.100 -0.092 0.000 0.963 237 R CB -0.524 29.811 30.300 0.059 0.000 0.858 237 R HN 0.421 nan 8.270 nan 0.000 0.435 238 N N 0.213 118.953 118.700 0.067 0.000 2.244 238 N HA -0.183 4.566 4.740 0.016 0.000 0.183 238 N C 1.546 177.164 175.510 0.181 0.000 1.016 238 N CA 0.918 54.051 53.050 0.138 0.000 0.866 238 N CB -0.032 38.535 38.487 0.132 0.000 0.980 238 N HN 0.281 nan 8.380 nan 0.000 0.430 239 W N 1.600 122.866 121.300 -0.057 0.000 2.388 239 W HA -0.009 4.662 4.660 0.018 0.000 0.294 239 W C 1.894 178.324 176.519 -0.149 0.000 1.212 239 W CA 0.621 57.921 57.345 -0.075 0.000 1.271 239 W CB -0.166 29.262 29.460 -0.054 0.000 1.126 239 W HN -0.048 nan 8.180 nan 0.000 0.535 240 I N 0.200 120.592 120.570 -0.297 0.000 2.163 240 I HA -0.284 3.895 4.170 0.016 0.000 0.240 240 I C 2.337 178.278 176.117 -0.294 0.000 1.081 240 I CA 1.699 62.739 61.300 -0.434 0.000 1.353 240 I CB -1.986 35.800 38.000 -0.355 0.000 1.054 240 I HN 0.140 nan 8.210 nan 0.000 0.407 241 Y N 2.566 122.732 120.300 -0.224 0.000 2.151 241 Y HA -0.235 4.324 4.550 0.016 0.000 0.284 241 Y C 2.640 178.440 175.900 -0.167 0.000 1.166 241 Y CA 1.725 59.732 58.100 -0.156 0.000 1.163 241 Y CB -0.530 37.871 38.460 -0.098 0.000 0.974 241 Y HN 0.036 nan 8.280 nan 0.000 0.511 242 R N 0.179 120.413 120.500 -0.443 0.000 2.293 242 R HA 0.026 4.375 4.340 0.016 0.000 0.219 242 R C 1.153 177.176 176.300 -0.461 0.000 1.091 242 R CA 0.816 56.633 56.100 -0.472 0.000 1.004 242 R CB -0.545 29.629 30.300 -0.211 0.000 0.865 242 R HN 0.648 nan 8.270 nan 0.000 0.469 243 G N 1.285 109.790 108.800 -0.491 0.000 2.207 243 G HA2 -0.300 3.670 3.960 0.016 0.000 0.216 243 G HA3 -0.300 3.670 3.960 0.016 0.000 0.216 243 G C -0.218 174.348 174.900 -0.557 0.000 1.053 243 G CA -0.100 44.738 45.100 -0.436 0.000 0.764 243 G HN 0.381 nan 8.290 nan 0.000 0.495 244 R N -2.425 117.497 120.500 -0.963 0.000 3.336 244 R HA -0.008 4.341 4.340 0.016 0.000 0.260 244 R C 0.634 176.398 176.300 -0.894 0.000 1.032 244 R CA 2.320 57.408 56.100 -1.686 0.000 0.693 244 R CB -2.298 27.296 30.300 -1.176 0.000 1.134 244 R HN 2.082 nan 8.270 nan 0.000 0.433 245 K N 0.000 120.025 120.400 -0.625 0.000 2.780 245 K HA 0.000 4.330 4.320 0.016 0.000 0.191 245 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 245 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543