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 2uum_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKTPLTEAVS VADSQGRFLS STEIQVAFGR FRQAKAGLEA AKALTSKADS DATA SEQUENCE LISGAAQAVY NKFPYTTQMQ GPNYAADQRG KDKCARDIGY YLRMVTYCLI DATA SEQUENCE AGGTGPMDEY LIAGIDEINR TFELSPSWYI EALKYIKANH GLSGDAAVEA DATA SEQUENCE NSYLDYAINA LS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.246 176.300 -0.090 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 K N 2.683 123.025 120.400 -0.096 0.000 2.231 2 K HA 0.530 4.850 4.320 -0.000 0.000 0.275 2 K C -1.178 175.368 176.600 -0.090 0.000 1.105 2 K CA 0.117 56.355 56.287 -0.081 0.000 0.931 2 K CB 0.615 33.072 32.500 -0.071 0.000 1.296 2 K HN 0.627 nan 8.250 nan 0.000 0.446 3 T N 1.058 115.563 114.554 -0.082 0.000 2.900 3 T HA 0.405 4.755 4.350 -0.000 0.000 0.303 3 T C -2.250 172.400 174.700 -0.083 0.000 1.142 3 T CA -1.990 60.060 62.100 -0.082 0.000 1.007 3 T CB 1.657 70.471 68.868 -0.091 0.000 1.156 3 T HN 0.156 nan 8.240 nan 0.000 0.490 4 P HA -0.022 nan 4.420 nan 0.000 0.215 4 P C 1.773 179.001 177.300 -0.120 0.000 1.157 4 P CA 0.955 63.993 63.100 -0.104 0.000 0.874 4 P CB 0.007 31.630 31.700 -0.129 0.000 0.790 5 L N -1.036 120.101 121.223 -0.144 0.000 2.027 5 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 5 L C 2.628 179.447 176.870 -0.084 0.000 1.074 5 L CA 2.398 57.161 54.840 -0.127 0.000 0.745 5 L CB -1.794 40.188 42.059 -0.128 0.000 0.898 5 L HN 0.160 nan 8.230 nan 0.000 0.433 6 T N -3.500 111.008 114.554 -0.077 0.000 2.951 6 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 6 T C 1.609 176.274 174.700 -0.060 0.000 1.073 6 T CA 0.735 62.797 62.100 -0.063 0.000 1.134 6 T CB -0.087 68.743 68.868 -0.062 0.000 0.884 6 T HN 0.299 nan 8.240 nan 0.000 0.479 7 E N 1.178 121.341 120.200 -0.062 0.000 2.072 7 E HA 0.031 4.381 4.350 -0.000 0.000 0.190 7 E C 2.695 179.266 176.600 -0.049 0.000 0.982 7 E CA 0.939 57.307 56.400 -0.052 0.000 0.803 7 E CB -0.370 29.300 29.700 -0.050 0.000 0.755 7 E HN 0.685 nan 8.360 nan 0.000 0.453 8 A N 1.284 124.070 122.820 -0.056 0.000 1.884 8 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 8 A C 2.560 180.116 177.584 -0.047 0.000 1.197 8 A CA 1.829 53.835 52.037 -0.053 0.000 0.637 8 A CB -0.941 18.019 19.000 -0.065 0.000 0.827 8 A HN 0.129 nan 8.150 nan 0.000 0.450 9 V N -0.237 119.647 119.914 -0.050 0.000 2.295 9 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 9 V C 2.808 178.872 176.094 -0.049 0.000 1.049 9 V CA 2.327 64.597 62.300 -0.050 0.000 1.024 9 V CB -0.962 30.831 31.823 -0.050 0.000 0.648 9 V HN 0.584 nan 8.190 nan 0.000 0.447 10 S N 0.221 115.893 115.700 -0.046 0.000 2.359 10 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 10 S C 2.036 176.613 174.600 -0.037 0.000 1.039 10 S CA 1.805 59.980 58.200 -0.042 0.000 1.042 10 S CB -0.430 62.746 63.200 -0.040 0.000 0.915 10 S HN 0.408 nan 8.310 nan 0.000 0.439 11 V N 2.445 122.339 119.914 -0.034 0.000 2.252 11 V HA -0.275 3.845 4.120 -0.000 0.000 0.249 11 V C 2.686 178.764 176.094 -0.027 0.000 1.056 11 V CA 1.823 64.107 62.300 -0.027 0.000 1.022 11 V CB -1.598 30.212 31.823 -0.022 0.000 0.641 11 V HN 0.557 nan 8.190 nan 0.000 0.445 12 A N 0.321 123.123 122.820 -0.030 0.000 1.869 12 A HA -0.383 3.937 4.320 -0.000 0.000 0.218 12 A C 2.096 179.652 177.584 -0.048 0.000 1.203 12 A CA 2.586 54.603 52.037 -0.033 0.000 0.638 12 A CB -1.028 17.950 19.000 -0.038 0.000 0.831 12 A HN 0.578 nan 8.150 nan 0.000 0.450 13 D N -0.272 120.092 120.400 -0.060 0.000 2.106 13 D HA -0.176 4.464 4.640 -0.000 0.000 0.191 13 D C 2.369 178.640 176.300 -0.049 0.000 0.997 13 D CA 2.339 56.299 54.000 -0.067 0.000 0.834 13 D CB -0.235 40.526 40.800 -0.065 0.000 0.956 13 D HN 0.507 nan 8.370 nan 0.000 0.448 14 S N -0.796 114.882 115.700 -0.037 0.000 2.442 14 S HA -0.192 4.278 4.470 -0.000 0.000 0.236 14 S C 1.740 176.327 174.600 -0.022 0.000 1.007 14 S CA 1.003 59.187 58.200 -0.028 0.000 0.965 14 S CB -0.391 62.795 63.200 -0.023 0.000 0.773 14 S HN 0.383 nan 8.310 nan 0.000 0.504 15 Q N 0.298 120.086 119.800 -0.021 0.000 2.360 15 Q HA 0.340 4.680 4.340 -0.000 0.000 0.202 15 Q C 1.295 177.289 176.000 -0.010 0.000 0.915 15 Q CA 0.230 56.026 55.803 -0.011 0.000 0.943 15 Q CB 0.060 28.795 28.738 -0.004 0.000 1.064 15 Q HN 0.742 nan 8.270 nan 0.000 0.511 16 G N 1.782 110.567 108.800 -0.026 0.000 2.203 16 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.263 16 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.263 16 G C -0.185 174.701 174.900 -0.023 0.000 1.012 16 G CA 0.203 45.283 45.100 -0.032 0.000 0.749 16 G HN 0.206 nan 8.290 nan 0.000 0.512 17 R N -1.156 119.332 120.500 -0.019 0.000 2.474 17 R HA 0.598 4.938 4.340 -0.000 0.000 0.295 17 R C 0.262 176.559 176.300 -0.005 0.000 0.980 17 R CA -0.896 55.227 56.100 0.040 0.000 0.934 17 R CB 0.757 31.087 30.300 0.050 0.000 1.101 17 R HN 0.082 nan 8.270 nan 0.000 0.469 18 F N 1.777 121.720 119.950 -0.012 0.000 2.586 18 F HA 0.009 4.536 4.527 -0.000 0.000 0.344 18 F C 0.942 176.732 175.800 -0.017 0.000 1.188 18 F CA 0.142 58.134 58.000 -0.013 0.000 1.359 18 F CB 0.294 39.287 39.000 -0.011 0.000 1.129 18 F HN 0.185 nan 8.300 nan 0.000 0.609 19 L N 1.993 123.306 121.223 0.150 0.000 2.439 19 L HA 0.267 4.607 4.340 -0.000 0.000 0.269 19 L C 0.416 177.334 176.870 0.081 0.000 1.179 19 L CA -0.087 54.798 54.840 0.075 0.000 0.828 19 L CB 0.390 42.469 42.059 0.035 0.000 1.106 19 L HN 0.774 nan 8.230 nan 0.000 0.467 20 S N -0.921 114.801 115.700 0.037 0.000 2.841 20 S HA 0.317 4.787 4.470 -0.000 0.000 0.318 20 S C 0.918 175.518 174.600 -0.000 0.000 1.127 20 S CA -0.096 58.119 58.200 0.025 0.000 0.883 20 S CB 1.167 64.384 63.200 0.028 0.000 1.271 20 S HN 0.647 nan 8.310 nan 0.000 0.567 21 S N 0.571 116.274 115.700 0.005 0.000 2.387 21 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 21 S C 1.674 176.272 174.600 -0.004 0.000 1.035 21 S CA 2.047 60.250 58.200 0.004 0.000 1.014 21 S CB -1.778 61.438 63.200 0.027 0.000 0.836 21 S HN 0.756 nan 8.310 nan 0.000 0.466 22 T N 2.587 117.142 114.554 0.001 0.000 2.622 22 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 22 T C 1.747 176.431 174.700 -0.025 0.000 1.047 22 T CA 1.960 64.059 62.100 -0.002 0.000 1.159 22 T CB -0.637 68.232 68.868 0.001 0.000 0.863 22 T HN 0.581 nan 8.240 nan 0.000 0.422 23 E N 0.775 120.954 120.200 -0.035 0.000 2.160 23 E HA -0.030 4.320 4.350 -0.000 0.000 0.195 23 E C 2.144 178.681 176.600 -0.106 0.000 0.991 23 E CA 0.689 57.055 56.400 -0.057 0.000 0.810 23 E CB -0.408 29.266 29.700 -0.042 0.000 0.742 23 E HN 0.494 nan 8.360 nan 0.000 0.466 24 I N 0.619 121.107 120.570 -0.136 0.000 2.226 24 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 24 I C 2.224 178.091 176.117 -0.416 0.000 1.100 24 I CA 1.318 62.440 61.300 -0.297 0.000 1.374 24 I CB -0.444 37.381 38.000 -0.291 0.000 1.057 24 I HN 0.193 nan 8.210 nan 0.000 0.413 25 Q N 0.344 120.052 119.800 -0.155 0.000 2.084 25 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 25 Q C 2.426 178.439 176.000 0.022 0.000 0.978 25 Q CA 1.578 57.403 55.803 0.036 0.000 0.844 25 Q CB -0.139 28.660 28.738 0.100 0.000 0.898 25 Q HN 0.362 nan 8.270 nan 0.000 0.426 26 V N 0.966 120.854 119.914 -0.043 0.000 2.252 26 V HA -0.346 3.774 4.120 -0.000 0.000 0.249 26 V C 2.274 178.304 176.094 -0.106 0.000 1.056 26 V CA 1.984 64.249 62.300 -0.058 0.000 1.022 26 V CB -1.140 30.639 31.823 -0.074 0.000 0.641 26 V HN 0.455 nan 8.190 nan 0.000 0.445 27 A N -0.472 122.248 122.820 -0.168 0.000 1.908 27 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 27 A C 2.047 179.599 177.584 -0.055 0.000 1.181 27 A CA 1.936 53.828 52.037 -0.241 0.000 0.627 27 A CB -0.717 18.206 19.000 -0.128 0.000 0.818 27 A HN 0.443 nan 8.150 nan 0.000 0.445 28 F N 0.455 120.453 119.950 0.080 0.000 2.095 28 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 28 F C 2.667 178.504 175.800 0.060 0.000 1.104 28 F CA 0.625 58.700 58.000 0.125 0.000 1.232 28 F CB -1.359 37.691 39.000 0.083 0.000 0.987 28 F HN 0.262 nan 8.300 nan 0.000 0.475 29 G N -0.476 108.447 108.800 0.207 0.000 2.491 29 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 29 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 29 G C 1.784 176.700 174.900 0.026 0.000 1.180 29 G CA 1.263 46.416 45.100 0.089 0.000 0.774 29 G HN 0.260 nan 8.290 nan 0.000 0.562 30 R N 0.049 120.495 120.500 -0.089 0.000 2.070 30 R HA -0.029 4.311 4.340 -0.000 0.000 0.233 30 R C 2.291 178.514 176.300 -0.128 0.000 1.137 30 R CA 1.584 57.563 56.100 -0.202 0.000 0.945 30 R CB -0.985 29.055 30.300 -0.433 0.000 0.845 30 R HN 0.311 nan 8.270 nan 0.000 0.430 31 F N 1.267 121.267 119.950 0.083 0.000 2.269 31 F HA -0.038 4.489 4.527 -0.000 0.000 0.301 31 F C 2.510 178.354 175.800 0.073 0.000 1.082 31 F CA 1.410 59.461 58.000 0.084 0.000 1.360 31 F CB -0.591 38.479 39.000 0.116 0.000 1.041 31 F HN 0.136 nan 8.300 nan 0.000 0.512 32 R N 0.810 121.445 120.500 0.227 0.000 2.075 32 R HA -0.142 4.198 4.340 -0.000 0.000 0.226 32 R C 2.023 178.380 176.300 0.095 0.000 1.114 32 R CA 1.387 57.570 56.100 0.137 0.000 0.972 32 R CB -0.606 29.753 30.300 0.099 0.000 0.869 32 R HN 0.245 nan 8.270 nan 0.000 0.437 33 Q N 0.678 120.524 119.800 0.077 0.000 2.224 33 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 33 Q C 1.847 177.885 176.000 0.063 0.000 0.970 33 Q CA 1.840 57.673 55.803 0.052 0.000 0.865 33 Q CB -0.300 28.456 28.738 0.030 0.000 0.922 33 Q HN 0.426 nan 8.270 nan 0.000 0.445 34 A N 0.448 123.320 122.820 0.086 0.000 1.978 34 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 34 A C 2.286 179.922 177.584 0.087 0.000 1.170 34 A CA 2.408 54.503 52.037 0.097 0.000 0.636 34 A CB -1.156 17.937 19.000 0.155 0.000 0.810 34 A HN 0.482 nan 8.150 nan 0.000 0.448 35 K N -0.430 120.020 120.400 0.083 0.000 2.001 35 K HA 0.002 4.322 4.320 -0.000 0.000 0.214 35 K C 2.488 179.117 176.600 0.048 0.000 1.050 35 K CA 2.408 58.731 56.287 0.062 0.000 0.934 35 K CB -1.637 30.895 32.500 0.053 0.000 0.718 35 K HN 1.027 nan 8.250 nan 0.000 0.443 36 A N 0.872 123.718 122.820 0.042 0.000 1.859 36 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 36 A C 2.877 180.483 177.584 0.038 0.000 1.198 36 A CA 2.493 54.550 52.037 0.033 0.000 0.629 36 A CB -1.478 17.537 19.000 0.025 0.000 0.830 36 A HN 0.822 nan 8.150 nan 0.000 0.446 37 G N -0.418 108.413 108.800 0.051 0.000 2.491 37 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 37 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 37 G C 1.381 176.317 174.900 0.060 0.000 1.180 37 G CA 1.330 46.469 45.100 0.066 0.000 0.774 37 G HN 0.331 nan 8.290 nan 0.000 0.562 38 L N 1.210 122.468 121.223 0.058 0.000 2.012 38 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 38 L C 2.730 179.626 176.870 0.044 0.000 1.073 38 L CA 2.056 56.929 54.840 0.054 0.000 0.748 38 L CB -1.251 40.842 42.059 0.056 0.000 0.891 38 L HN 0.532 nan 8.230 nan 0.000 0.431 39 E N -0.104 120.119 120.200 0.039 0.000 2.118 39 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 39 E C 2.060 178.675 176.600 0.026 0.000 0.992 39 E CA 1.495 57.913 56.400 0.031 0.000 0.804 39 E CB 0.102 29.819 29.700 0.027 0.000 0.741 39 E HN 0.389 nan 8.360 nan 0.000 0.458 40 A N 1.632 124.465 122.820 0.022 0.000 1.877 40 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 40 A C 2.519 180.113 177.584 0.017 0.000 1.186 40 A CA 2.122 54.163 52.037 0.007 0.000 0.620 40 A CB -0.916 18.082 19.000 -0.002 0.000 0.822 40 A HN 0.449 nan 8.150 nan 0.000 0.443 41 A N -0.379 122.462 122.820 0.035 0.000 1.917 41 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 41 A C 2.115 179.722 177.584 0.039 0.000 1.182 41 A CA 2.199 54.262 52.037 0.042 0.000 0.633 41 A CB -0.512 18.522 19.000 0.057 0.000 0.819 41 A HN 0.540 nan 8.150 nan 0.000 0.448 42 K N -0.606 119.817 120.400 0.038 0.000 2.020 42 K HA -0.137 4.183 4.320 -0.000 0.000 0.212 42 K C 2.297 178.917 176.600 0.033 0.000 1.050 42 K CA 1.473 57.781 56.287 0.036 0.000 0.929 42 K CB -0.353 32.167 32.500 0.033 0.000 0.714 42 K HN 0.448 nan 8.250 nan 0.000 0.443 43 A N 0.832 123.670 122.820 0.030 0.000 1.902 43 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 43 A C 2.105 179.714 177.584 0.041 0.000 1.181 43 A CA 1.306 53.362 52.037 0.033 0.000 0.623 43 A CB -0.659 18.358 19.000 0.029 0.000 0.818 43 A HN 0.230 nan 8.150 nan 0.000 0.443 44 L N -0.672 120.573 121.223 0.037 0.000 2.042 44 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 44 L C 2.819 179.717 176.870 0.047 0.000 1.076 44 L CA 1.856 56.725 54.840 0.049 0.000 0.749 44 L CB -1.002 41.082 42.059 0.041 0.000 0.893 44 L HN 0.356 nan 8.230 nan 0.000 0.432 45 T N -1.028 113.549 114.554 0.038 0.000 2.708 45 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 45 T C 2.100 176.822 174.700 0.037 0.000 1.037 45 T CA 1.758 63.879 62.100 0.035 0.000 1.146 45 T CB -0.269 68.620 68.868 0.036 0.000 0.865 45 T HN 0.508 nan 8.240 nan 0.000 0.435 46 S N 1.144 116.866 115.700 0.037 0.000 2.428 46 S HA -0.010 4.460 4.470 -0.000 0.000 0.230 46 S C 1.681 176.305 174.600 0.040 0.000 1.014 46 S CA 0.753 58.974 58.200 0.036 0.000 0.957 46 S CB -0.284 62.935 63.200 0.033 0.000 0.784 46 S HN 0.441 nan 8.310 nan 0.000 0.499 47 K N 1.024 121.453 120.400 0.048 0.000 2.458 47 K HA 0.379 4.699 4.320 -0.000 0.000 0.194 47 K C 1.998 178.634 176.600 0.061 0.000 1.024 47 K CA 0.331 56.652 56.287 0.057 0.000 1.108 47 K CB -0.155 32.388 32.500 0.070 0.000 0.846 47 K HN 0.469 nan 8.250 nan 0.000 0.518 48 A N 2.408 125.259 122.820 0.051 0.000 1.863 48 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 48 A C 1.587 179.198 177.584 0.046 0.000 1.233 48 A CA 2.230 54.297 52.037 0.049 0.000 0.655 48 A CB -0.533 18.489 19.000 0.036 0.000 0.839 48 A HN 0.242 nan 8.150 nan 0.000 0.454 49 D N -0.744 119.677 120.400 0.035 0.000 2.123 49 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 49 D C 2.306 178.624 176.300 0.030 0.000 0.992 49 D CA 1.691 55.707 54.000 0.026 0.000 0.833 49 D CB -0.571 40.242 40.800 0.021 0.000 0.954 49 D HN 0.470 nan 8.370 nan 0.000 0.455 50 S N -0.073 115.654 115.700 0.045 0.000 2.356 50 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 50 S C 2.198 176.854 174.600 0.093 0.000 1.032 50 S CA 0.634 58.869 58.200 0.059 0.000 1.005 50 S CB -0.382 62.856 63.200 0.063 0.000 0.867 50 S HN 0.183 nan 8.310 nan 0.000 0.449 51 L N 0.836 122.131 121.223 0.120 0.000 2.042 51 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 51 L C 2.456 179.392 176.870 0.110 0.000 1.076 51 L CA 1.547 56.501 54.840 0.190 0.000 0.749 51 L CB -0.563 41.597 42.059 0.169 0.000 0.893 51 L HN 0.401 nan 8.230 nan 0.000 0.432 52 I N -0.935 119.661 120.570 0.043 0.000 2.113 52 I HA -0.280 3.890 4.170 -0.000 0.000 0.238 52 I C 2.635 178.691 176.117 -0.100 0.000 1.070 52 I CA 1.449 62.738 61.300 -0.018 0.000 1.332 52 I CB -0.403 37.594 38.000 -0.005 0.000 1.044 52 I HN 0.199 nan 8.210 nan 0.000 0.402 53 S N 1.131 116.785 115.700 -0.077 0.000 2.359 53 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 53 S C 2.198 176.664 174.600 -0.224 0.000 1.039 53 S CA 1.415 59.547 58.200 -0.113 0.000 1.042 53 S CB -1.311 61.856 63.200 -0.055 0.000 0.915 53 S HN 0.633 nan 8.310 nan 0.000 0.439 54 G N 1.836 110.502 108.800 -0.224 0.000 2.529 54 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 54 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 54 G C 1.614 175.797 174.900 -1.195 0.000 1.177 54 G CA 1.300 46.107 45.100 -0.488 0.000 0.773 54 G HN 0.654 nan 8.290 nan 0.000 0.573 55 A N 1.105 123.289 122.820 -1.060 0.000 1.877 55 A HA 0.264 4.584 4.320 -0.000 0.000 0.216 55 A C 2.885 180.103 177.584 -0.609 0.000 1.186 55 A CA 2.496 54.006 52.037 -0.879 0.000 0.620 55 A CB -0.995 17.830 19.000 -0.291 0.000 0.822 55 A HN 0.980 nan 8.150 nan 0.000 0.443 56 A N -1.085 121.425 122.820 -0.517 0.000 1.892 56 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 56 A C 2.162 179.130 177.584 -1.027 0.000 1.188 56 A CA 2.370 53.984 52.037 -0.706 0.000 0.631 56 A CB -0.621 18.073 19.000 -0.510 0.000 0.822 56 A HN 0.515 nan 8.150 nan 0.000 0.447 57 Q N -0.389 119.042 119.800 -0.615 0.000 2.096 57 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 57 Q C 2.157 177.957 176.000 -0.335 0.000 0.982 57 Q CA 2.191 57.776 55.803 -0.362 0.000 0.850 57 Q CB -0.717 27.900 28.738 -0.202 0.000 0.901 57 Q HN 0.595 nan 8.270 nan 0.000 0.422 58 A N -0.717 121.859 122.820 -0.407 0.000 1.908 58 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 58 A C 2.277 179.733 177.584 -0.214 0.000 1.181 58 A CA 1.816 53.703 52.037 -0.249 0.000 0.627 58 A CB -0.920 17.954 19.000 -0.210 0.000 0.818 58 A HN 0.265 nan 8.150 nan 0.000 0.445 59 V N -1.106 118.625 119.914 -0.305 0.000 2.295 59 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 59 V C 2.424 178.454 176.094 -0.107 0.000 1.049 59 V CA 1.979 64.177 62.300 -0.171 0.000 1.024 59 V CB -1.201 30.454 31.823 -0.279 0.000 0.648 59 V HN 0.656 nan 8.190 nan 0.000 0.447 60 Y N 0.820 121.024 120.300 -0.161 0.000 2.333 60 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 60 Y C 2.479 178.284 175.900 -0.159 0.000 1.144 60 Y CA 0.589 58.575 58.100 -0.188 0.000 1.228 60 Y CB -1.031 37.321 38.460 -0.181 0.000 0.985 60 Y HN 0.339 nan 8.280 nan 0.000 0.542 61 N N 0.313 119.001 118.700 -0.021 0.000 2.207 61 N HA -0.119 4.621 4.740 -0.000 0.000 0.182 61 N C 1.889 177.316 175.510 -0.138 0.000 1.020 61 N CA 1.103 54.115 53.050 -0.063 0.000 0.858 61 N CB -0.291 38.157 38.487 -0.065 0.000 0.991 61 N HN 0.270 nan 8.380 nan 0.000 0.427 62 K N 0.046 120.299 120.400 -0.244 0.000 2.147 62 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 62 K C -0.361 175.840 176.600 -0.664 0.000 1.049 62 K CA 1.039 57.016 56.287 -0.517 0.000 0.936 62 K CB 0.026 32.085 32.500 -0.734 0.000 0.722 62 K HN 0.014 nan 8.250 nan 0.000 0.446 63 F N -0.073 119.823 119.950 -0.089 0.000 2.531 63 F HA 0.345 4.872 4.527 -0.000 0.000 0.333 63 F C -2.173 173.402 175.800 -0.375 0.000 1.292 63 F CA -2.517 55.357 58.000 -0.211 0.000 1.184 63 F CB 1.624 40.385 39.000 -0.400 0.000 1.426 63 F HN -0.060 nan 8.300 nan 0.000 0.559 64 P HA -0.206 nan 4.420 nan 0.000 0.220 64 P C 1.570 178.805 177.300 -0.109 0.000 1.148 64 P CA 1.348 64.410 63.100 -0.064 0.000 0.803 64 P CB -0.231 31.469 31.700 0.001 0.000 0.782 65 Y N -0.662 119.628 120.300 -0.017 0.000 2.483 65 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 65 Y C 1.871 177.635 175.900 -0.227 0.000 1.143 65 Y CA 1.369 59.406 58.100 -0.105 0.000 1.289 65 Y CB -2.343 36.078 38.460 -0.064 0.000 0.983 65 Y HN -0.036 nan 8.280 nan 0.000 0.556 66 T N -2.815 111.320 114.554 -0.699 0.000 3.023 66 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 66 T C 1.431 175.913 174.700 -0.362 0.000 1.093 66 T CA 1.041 62.804 62.100 -0.561 0.000 1.129 66 T CB -0.901 67.471 68.868 -0.827 0.000 0.899 66 T HN 0.569 nan 8.240 nan 0.000 0.491 67 T N -0.507 113.836 114.554 -0.351 0.000 3.188 67 T HA 0.266 4.616 4.350 -0.000 0.000 0.250 67 T C 1.139 175.698 174.700 -0.235 0.000 1.077 67 T CA 0.143 62.027 62.100 -0.360 0.000 0.967 67 T CB -0.210 68.413 68.868 -0.407 0.000 1.006 67 T HN 0.686 nan 8.240 nan 0.000 0.552 68 Q N -0.587 119.090 119.800 -0.205 0.000 1.818 68 Q HA 0.387 4.727 4.340 -0.000 0.000 0.183 68 Q C 0.175 176.087 176.000 -0.147 0.000 0.734 68 Q CA -0.398 55.317 55.803 -0.146 0.000 0.833 68 Q CB -0.205 28.467 28.738 -0.109 0.000 1.217 68 Q HN 0.352 nan 8.270 nan 0.000 0.401 69 M N 2.422 121.871 119.600 -0.252 0.000 2.239 69 M HA 0.156 4.636 4.480 -0.000 0.000 0.348 69 M C -0.020 176.206 176.300 -0.123 0.000 1.239 69 M CA 0.094 55.224 55.300 -0.284 0.000 1.114 69 M CB 0.576 32.792 32.600 -0.640 0.000 1.641 69 M HN 0.119 nan 8.290 nan 0.000 0.453 70 Q N 1.755 121.545 119.800 -0.015 0.000 2.421 70 Q HA 0.514 4.854 4.340 -0.000 0.000 0.255 70 Q C 0.350 176.466 176.000 0.194 0.000 1.013 70 Q CA 0.367 56.211 55.803 0.068 0.000 0.895 70 Q CB 0.973 29.739 28.738 0.047 0.000 1.271 70 Q HN 0.969 nan 8.270 nan 0.000 0.460 71 G N 1.819 110.735 108.800 0.194 0.000 2.627 71 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.680 71 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.680 71 G C -2.285 172.741 174.900 0.209 0.000 1.341 71 G CA -0.582 44.655 45.100 0.228 0.000 0.835 71 G HN 0.372 nan 8.290 nan 0.000 0.643 72 P HA -0.077 nan 4.420 nan 0.000 0.223 72 P C 1.431 178.775 177.300 0.073 0.000 1.151 72 P CA 1.276 64.436 63.100 0.099 0.000 0.787 72 P CB -0.001 31.764 31.700 0.107 0.000 0.788 73 N N -1.136 117.562 118.700 -0.005 0.000 2.571 73 N HA -0.118 4.622 4.740 -0.000 0.000 0.189 73 N C 0.180 175.561 175.510 -0.214 0.000 1.154 73 N CA 0.508 53.496 53.050 -0.102 0.000 0.907 73 N CB -0.746 37.638 38.487 -0.171 0.000 0.977 73 N HN 0.201 nan 8.380 nan 0.000 0.449 74 Y N -0.373 119.984 120.300 0.093 0.000 2.631 74 Y HA 0.649 5.199 4.550 -0.000 0.000 0.328 74 Y C 0.569 176.406 175.900 -0.104 0.000 1.118 74 Y CA -1.388 56.685 58.100 -0.045 0.000 1.206 74 Y CB 1.162 39.603 38.460 -0.032 0.000 1.337 74 Y HN 0.005 nan 8.280 nan 0.000 0.515 75 A N -0.020 122.790 122.820 -0.016 0.000 2.965 75 A HA 0.592 4.912 4.320 -0.000 0.000 0.304 75 A C 0.957 178.412 177.584 -0.215 0.000 1.214 75 A CA 0.246 52.193 52.037 -0.150 0.000 0.977 75 A CB -1.051 17.791 19.000 -0.263 0.000 1.127 75 A HN 0.749 nan 8.150 nan 0.000 0.572 76 A N 0.168 122.925 122.820 -0.105 0.000 2.208 76 A HA 0.318 4.638 4.320 -0.000 0.000 0.209 76 A C 0.698 178.226 177.584 -0.093 0.000 1.161 76 A CA 0.913 52.880 52.037 -0.117 0.000 0.782 76 A CB -0.190 18.768 19.000 -0.071 0.000 0.816 76 A HN 0.624 nan 8.150 nan 0.000 0.477 77 D N -3.353 117.002 120.400 -0.074 0.000 2.585 77 D HA 0.341 4.981 4.640 -0.000 0.000 0.254 77 D C 0.635 176.893 176.300 -0.069 0.000 1.067 77 D CA -0.662 53.302 54.000 -0.060 0.000 1.090 77 D CB 0.262 41.046 40.800 -0.026 0.000 1.408 77 D HN -0.167 nan 8.370 nan 0.000 0.554 78 Q N -0.132 119.638 119.800 -0.050 0.000 2.084 78 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 78 Q C 2.033 178.016 176.000 -0.029 0.000 0.978 78 Q CA 1.854 57.632 55.803 -0.042 0.000 0.844 78 Q CB -0.197 28.523 28.738 -0.030 0.000 0.898 78 Q HN 0.551 nan 8.270 nan 0.000 0.426 79 R N -0.882 119.607 120.500 -0.019 0.000 2.112 79 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 79 R C 2.054 178.349 176.300 -0.008 0.000 1.137 79 R CA 1.848 57.943 56.100 -0.008 0.000 0.944 79 R CB -0.910 29.392 30.300 0.002 0.000 0.857 79 R HN 0.448 nan 8.270 nan 0.000 0.435 80 G N 0.694 109.487 108.800 -0.011 0.000 2.408 80 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 80 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 80 G C 1.339 176.231 174.900 -0.013 0.000 1.150 80 G CA 0.678 45.773 45.100 -0.007 0.000 0.776 80 G HN 0.345 nan 8.290 nan 0.000 0.542 81 K N 0.254 120.631 120.400 -0.039 0.000 2.097 81 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 81 K C 2.081 178.701 176.600 0.032 0.000 1.050 81 K CA 1.213 57.499 56.287 -0.000 0.000 0.938 81 K CB -0.069 32.389 32.500 -0.070 0.000 0.718 81 K HN 0.129 nan 8.250 nan 0.000 0.442 82 D N 0.931 121.331 120.400 -0.001 0.000 2.097 82 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 82 D C 1.826 178.110 176.300 -0.025 0.000 0.989 82 D CA 1.022 55.015 54.000 -0.012 0.000 0.827 82 D CB 0.019 40.809 40.800 -0.017 0.000 0.966 82 D HN 0.011 nan 8.370 nan 0.000 0.456 83 K N 0.610 120.999 120.400 -0.018 0.000 2.020 83 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 83 K C 2.372 178.964 176.600 -0.013 0.000 1.050 83 K CA 0.609 56.881 56.287 -0.025 0.000 0.929 83 K CB -1.175 31.323 32.500 -0.004 0.000 0.714 83 K HN 0.236 nan 8.250 nan 0.000 0.443 84 C N 1.047 120.361 119.300 0.023 0.000 2.398 84 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 84 C C 2.883 177.870 174.990 -0.006 0.000 1.222 84 C CA 1.392 60.428 59.018 0.029 0.000 1.746 84 C CB -1.029 26.746 27.740 0.059 0.000 2.039 84 C HN 0.550 nan 8.230 nan 0.000 0.470 85 A N 0.249 123.056 122.820 -0.021 0.000 1.902 85 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 85 A C 2.367 179.896 177.584 -0.093 0.000 1.181 85 A CA 1.756 53.762 52.037 -0.052 0.000 0.623 85 A CB -0.850 18.129 19.000 -0.036 0.000 0.818 85 A HN 0.744 nan 8.150 nan 0.000 0.443 86 R N -0.184 120.226 120.500 -0.151 0.000 2.115 86 R HA -0.245 4.095 4.340 -0.000 0.000 0.239 86 R C 1.584 177.556 176.300 -0.547 0.000 1.133 86 R CA 2.366 58.254 56.100 -0.353 0.000 0.935 86 R CB -0.553 29.536 30.300 -0.352 0.000 0.853 86 R HN 0.481 nan 8.270 nan 0.000 0.433 87 D N 0.181 120.419 120.400 -0.270 0.000 2.104 87 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 87 D C 1.953 178.403 176.300 0.249 0.000 0.994 87 D CA 1.446 55.450 54.000 0.006 0.000 0.830 87 D CB -0.250 40.764 40.800 0.356 0.000 0.959 87 D HN 0.353 nan 8.370 nan 0.000 0.452 88 I N 0.866 121.559 120.570 0.204 0.000 2.208 88 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 88 I C 2.566 178.791 176.117 0.181 0.000 1.097 88 I CA 1.346 62.780 61.300 0.223 0.000 1.363 88 I CB -0.640 37.401 38.000 0.070 0.000 1.051 88 I HN 0.035 nan 8.210 nan 0.000 0.413 89 G N 0.437 109.266 108.800 0.050 0.000 2.505 89 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.220 89 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.220 89 G C 1.502 176.495 174.900 0.156 0.000 1.145 89 G CA 0.901 46.029 45.100 0.047 0.000 0.761 89 G HN 0.233 nan 8.290 nan 0.000 0.571 90 Y N -0.172 120.154 120.300 0.043 0.000 2.145 90 Y HA -0.032 4.518 4.550 -0.000 0.000 0.286 90 Y C 2.667 178.527 175.900 -0.068 0.000 1.145 90 Y CA 0.299 58.371 58.100 -0.046 0.000 1.148 90 Y CB -1.262 37.151 38.460 -0.078 0.000 0.981 90 Y HN 0.284 nan 8.280 nan 0.000 0.507 91 Y N -0.838 119.570 120.300 0.181 0.000 2.097 91 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 91 Y C 2.521 178.464 175.900 0.073 0.000 1.152 91 Y CA 1.433 59.602 58.100 0.116 0.000 1.136 91 Y CB -0.925 37.615 38.460 0.133 0.000 0.975 91 Y HN 0.055 nan 8.280 nan 0.000 0.498 92 L N 0.473 121.834 121.223 0.229 0.000 1.990 92 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 92 L C 2.559 179.428 176.870 -0.002 0.000 1.072 92 L CA 1.920 56.833 54.840 0.121 0.000 0.755 92 L CB -0.736 41.386 42.059 0.106 0.000 0.889 92 L HN 0.126 nan 8.230 nan 0.000 0.432 93 R N -1.403 119.053 120.500 -0.074 0.000 2.096 93 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 93 R C 2.166 178.124 176.300 -0.570 0.000 1.139 93 R CA 2.072 57.978 56.100 -0.323 0.000 0.952 93 R CB -0.164 29.948 30.300 -0.313 0.000 0.854 93 R HN 0.308 nan 8.270 nan 0.000 0.436 94 M N -0.086 119.323 119.600 -0.318 0.000 2.117 94 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 94 M C 2.316 178.553 176.300 -0.105 0.000 1.065 94 M CA 1.250 56.449 55.300 -0.168 0.000 1.114 94 M CB -0.733 31.840 32.600 -0.046 0.000 1.361 94 M HN 0.093 nan 8.290 nan 0.000 0.408 95 V N 0.758 120.648 119.914 -0.041 0.000 2.332 95 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 95 V C 2.747 178.806 176.094 -0.058 0.000 1.055 95 V CA 2.313 64.608 62.300 -0.009 0.000 1.038 95 V CB -1.657 30.238 31.823 0.119 0.000 0.651 95 V HN 0.644 nan 8.190 nan 0.000 0.450 96 T N -1.959 112.554 114.554 -0.069 0.000 2.746 96 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 96 T C 1.892 176.623 174.700 0.051 0.000 1.039 96 T CA 1.675 63.762 62.100 -0.022 0.000 1.142 96 T CB -0.555 68.297 68.868 -0.026 0.000 0.866 96 T HN 0.371 nan 8.240 nan 0.000 0.444 97 Y N 1.336 121.602 120.300 -0.057 0.000 2.128 97 Y HA -0.056 4.494 4.550 -0.000 0.000 0.284 97 Y C 3.305 179.101 175.900 -0.173 0.000 1.154 97 Y CA -0.302 57.755 58.100 -0.071 0.000 1.149 97 Y CB -1.538 36.909 38.460 -0.022 0.000 0.976 97 Y HN 0.359 nan 8.280 nan 0.000 0.505 98 C N -0.171 119.027 119.300 -0.170 0.000 2.413 98 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 98 C C 2.931 177.633 174.990 -0.480 0.000 1.236 98 C CA 0.829 59.492 59.018 -0.592 0.000 1.735 98 C CB -1.533 25.384 27.740 -1.373 0.000 2.031 98 C HN 0.489 nan 8.230 nan 0.000 0.474 99 L N 0.476 121.555 121.223 -0.241 0.000 2.042 99 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 99 L C 2.562 179.461 176.870 0.048 0.000 1.076 99 L CA 1.430 56.307 54.840 0.063 0.000 0.749 99 L CB -0.608 41.516 42.059 0.109 0.000 0.893 99 L HN 0.340 nan 8.230 nan 0.000 0.432 100 I N 0.031 120.620 120.570 0.032 0.000 2.179 100 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 100 I C 2.646 178.771 176.117 0.013 0.000 1.088 100 I CA 1.721 63.046 61.300 0.042 0.000 1.357 100 I CB -1.111 36.926 38.000 0.062 0.000 1.051 100 I HN 0.231 nan 8.210 nan 0.000 0.409 101 A N 0.053 122.858 122.820 -0.024 0.000 2.119 101 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 101 A C 1.845 179.402 177.584 -0.046 0.000 1.152 101 A CA 0.971 52.978 52.037 -0.049 0.000 0.708 101 A CB -0.602 18.347 19.000 -0.085 0.000 0.805 101 A HN 0.620 nan 8.150 nan 0.000 0.460 102 G N -2.231 106.562 108.800 -0.011 0.000 2.182 102 G HA2 0.259 4.219 3.960 -0.000 0.000 0.248 102 G HA3 0.259 4.219 3.960 -0.000 0.000 0.248 102 G C 0.592 175.527 174.900 0.059 0.000 1.042 102 G CA 0.455 45.581 45.100 0.043 0.000 0.775 102 G HN 1.901 nan 8.290 nan 0.000 0.501 103 G N -2.488 106.329 108.800 0.029 0.000 2.441 103 G HA2 0.694 4.654 3.960 -0.000 0.000 0.294 103 G HA3 0.694 4.654 3.960 -0.000 0.000 0.294 103 G C 0.579 175.406 174.900 -0.122 0.000 1.393 103 G CA 0.827 45.944 45.100 0.029 0.000 0.796 103 G HN 1.306 nan 8.290 nan 0.000 0.494 104 T N -1.965 112.504 114.554 -0.140 0.000 3.113 104 T HA 0.228 4.578 4.350 -0.000 0.000 0.256 104 T C 2.345 176.917 174.700 -0.212 0.000 1.131 104 T CA 1.599 63.530 62.100 -0.283 0.000 1.074 104 T CB 0.038 68.536 68.868 -0.616 0.000 0.944 104 T HN 1.285 nan 8.240 nan 0.000 0.516 105 G N 3.080 111.771 108.800 -0.181 0.000 2.681 105 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 105 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 105 G C -0.574 174.171 174.900 -0.258 0.000 1.210 105 G CA 1.158 46.148 45.100 -0.184 0.000 0.783 105 G HN 0.467 nan 8.290 nan 0.000 0.609 106 P HA -0.066 nan 4.420 nan 0.000 0.216 106 P C 2.043 179.175 177.300 -0.280 0.000 1.150 106 P CA 1.163 64.036 63.100 -0.379 0.000 0.837 106 P CB -0.106 31.548 31.700 -0.076 0.000 0.786 107 M N -0.778 118.748 119.600 -0.123 0.000 2.156 107 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 107 M C 1.177 177.465 176.300 -0.021 0.000 1.067 107 M CA 1.820 57.105 55.300 -0.026 0.000 1.131 107 M CB -0.420 32.202 32.600 0.037 0.000 1.368 107 M HN -0.180 nan 8.290 nan 0.000 0.416 108 D N 0.394 120.778 120.400 -0.026 0.000 2.104 108 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 108 D C 1.757 178.006 176.300 -0.084 0.000 0.994 108 D CA 1.642 55.641 54.000 -0.001 0.000 0.830 108 D CB -0.269 40.527 40.800 -0.007 0.000 0.959 108 D HN 0.559 nan 8.370 nan 0.000 0.452 109 E N -1.164 118.898 120.200 -0.230 0.000 2.122 109 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 109 E C 1.589 178.129 176.600 -0.100 0.000 0.977 109 E CA 0.544 56.792 56.400 -0.254 0.000 0.820 109 E CB 0.123 29.532 29.700 -0.484 0.000 0.770 109 E HN 0.228 nan 8.360 nan 0.000 0.462 110 Y N -0.487 119.784 120.300 -0.048 0.000 2.397 110 Y HA 0.139 4.689 4.550 -0.000 0.000 0.292 110 Y C 1.828 177.660 175.900 -0.113 0.000 1.115 110 Y CA 0.379 58.433 58.100 -0.076 0.000 1.208 110 Y CB -0.052 38.372 38.460 -0.061 0.000 1.046 110 Y HN 0.110 nan 8.280 nan 0.000 0.552 111 L N -1.871 119.370 121.223 0.029 0.000 2.588 111 L HA 0.126 4.466 4.340 -0.000 0.000 0.194 111 L C 1.835 178.662 176.870 -0.071 0.000 1.070 111 L CA 0.373 55.162 54.840 -0.086 0.000 0.852 111 L CB -0.127 41.802 42.059 -0.217 0.000 1.199 111 L HN -0.145 nan 8.230 nan 0.000 0.486 112 I N 1.563 122.114 120.570 -0.032 0.000 2.202 112 I HA -0.100 4.070 4.170 -0.000 0.000 0.242 112 I C 1.449 177.559 176.117 -0.011 0.000 1.091 112 I CA 0.908 62.203 61.300 -0.009 0.000 1.368 112 I CB -1.296 36.727 38.000 0.038 0.000 1.058 112 I HN 0.256 nan 8.210 nan 0.000 0.410 113 A N 0.997 123.813 122.820 -0.007 0.000 2.496 113 A HA 0.372 4.692 4.320 -0.000 0.000 0.278 113 A C 1.394 178.976 177.584 -0.003 0.000 1.137 113 A CA 0.837 52.871 52.037 -0.005 0.000 0.805 113 A CB -0.767 18.230 19.000 -0.005 0.000 1.077 113 A HN 0.786 nan 8.150 nan 0.000 0.513 114 G N 2.122 110.920 108.800 -0.002 0.000 2.176 114 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.232 114 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.232 114 G C 0.865 175.768 174.900 0.006 0.000 0.986 114 G CA 0.463 45.566 45.100 0.005 0.000 0.643 114 G HN 0.944 nan 8.290 nan 0.000 0.522 115 I N 1.961 122.526 120.570 -0.008 0.000 2.163 115 I HA -0.044 4.126 4.170 -0.000 0.000 0.243 115 I C 2.228 178.343 176.117 -0.003 0.000 1.085 115 I CA 2.498 63.789 61.300 -0.015 0.000 1.347 115 I CB -0.264 37.718 38.000 -0.031 0.000 1.044 115 I HN 0.241 nan 8.210 nan 0.000 0.408 116 D N 0.245 120.641 120.400 -0.006 0.000 2.158 116 D HA -0.223 4.417 4.640 -0.000 0.000 0.197 116 D C 2.136 178.439 176.300 0.005 0.000 0.995 116 D CA 1.348 55.344 54.000 -0.006 0.000 0.846 116 D CB -0.183 40.611 40.800 -0.011 0.000 0.941 116 D HN 0.444 nan 8.370 nan 0.000 0.456 117 E N -0.016 120.193 120.200 0.015 0.000 2.072 117 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 117 E C 2.262 178.899 176.600 0.062 0.000 0.985 117 E CA 0.403 56.818 56.400 0.025 0.000 0.801 117 E CB -0.072 29.643 29.700 0.025 0.000 0.750 117 E HN 0.299 nan 8.360 nan 0.000 0.452 118 I N 1.113 121.738 120.570 0.092 0.000 2.163 118 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 118 I C 1.768 178.006 176.117 0.201 0.000 1.081 118 I CA 0.927 62.343 61.300 0.193 0.000 1.353 118 I CB -0.247 37.835 38.000 0.136 0.000 1.054 118 I HN 0.103 nan 8.210 nan 0.000 0.407 119 N N 0.430 119.188 118.700 0.097 0.000 2.223 119 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 119 N C 1.855 177.384 175.510 0.032 0.000 1.016 119 N CA 0.933 54.024 53.050 0.068 0.000 0.863 119 N CB -0.403 38.089 38.487 0.007 0.000 0.983 119 N HN 0.316 nan 8.380 nan 0.000 0.429 120 R N 0.659 121.169 120.500 0.015 0.000 2.061 120 R HA -0.039 4.301 4.340 -0.000 0.000 0.230 120 R C 1.732 178.016 176.300 -0.027 0.000 1.140 120 R CA 1.551 57.642 56.100 -0.016 0.000 0.940 120 R CB -0.609 29.679 30.300 -0.020 0.000 0.839 120 R HN 0.105 nan 8.270 nan 0.000 0.429 121 T N 0.731 115.266 114.554 -0.033 0.000 2.624 121 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 121 T C 1.295 175.821 174.700 -0.290 0.000 1.041 121 T CA 1.841 63.843 62.100 -0.163 0.000 1.159 121 T CB -0.294 68.457 68.868 -0.195 0.000 0.863 121 T HN 0.214 nan 8.240 nan 0.000 0.434 122 F N 0.936 120.883 119.950 -0.005 0.000 2.773 122 F HA 0.267 4.794 4.527 -0.000 0.000 0.304 122 F C 1.040 176.826 175.800 -0.023 0.000 1.129 122 F CA -0.182 57.818 58.000 -0.000 0.000 1.378 122 F CB -0.472 38.544 39.000 0.026 0.000 1.095 122 F HN 0.140 nan 8.300 nan 0.000 0.565 123 E N 0.990 121.221 120.200 0.052 0.000 2.328 123 E HA -0.230 4.120 4.350 -0.000 0.000 0.233 123 E C -0.613 175.943 176.600 -0.075 0.000 1.219 123 E CA -0.039 56.347 56.400 -0.022 0.000 0.717 123 E CB -1.418 28.262 29.700 -0.033 0.000 1.210 123 E HN 0.383 nan 8.360 nan 0.000 0.381 124 L N 0.244 121.439 121.223 -0.047 0.000 2.334 124 L HA 0.336 4.676 4.340 -0.000 0.000 0.277 124 L C 0.734 177.303 176.870 -0.501 0.000 1.075 124 L CA -0.476 54.258 54.840 -0.175 0.000 0.804 124 L CB 1.627 43.796 42.059 0.184 0.000 1.174 124 L HN -0.014 nan 8.230 nan 0.000 0.438 125 S N 2.685 117.579 115.700 -1.344 0.000 2.475 125 S HA 0.341 4.811 4.470 -0.000 0.000 0.281 125 S C -1.702 172.510 174.600 -0.646 0.000 1.198 125 S CA -1.411 56.101 58.200 -1.148 0.000 1.063 125 S CB 1.314 63.472 63.200 -1.736 0.000 0.972 125 S HN 0.362 nan 8.310 nan 0.000 0.486 126 P HA -0.085 nan 4.420 nan 0.000 0.216 126 P C 1.515 178.792 177.300 -0.039 0.000 1.150 126 P CA 1.107 64.184 63.100 -0.037 0.000 0.837 126 P CB 0.006 31.676 31.700 -0.051 0.000 0.786 127 S N -1.484 114.112 115.700 -0.173 0.000 2.400 127 S HA -0.219 4.251 4.470 -0.000 0.000 0.234 127 S C 1.571 176.187 174.600 0.026 0.000 1.049 127 S CA 1.334 59.492 58.200 -0.069 0.000 1.039 127 S CB -1.086 62.033 63.200 -0.135 0.000 0.856 127 S HN 0.241 nan 8.310 nan 0.000 0.465 128 W N 0.558 121.673 121.300 -0.308 0.000 2.379 128 W HA 0.050 4.710 4.660 -0.000 0.000 0.307 128 W C 2.103 178.481 176.519 -0.235 0.000 1.200 128 W CA 0.038 57.161 57.345 -0.369 0.000 1.297 128 W CB -1.663 27.468 29.460 -0.549 0.000 1.140 128 W HN 0.385 nan 8.180 nan 0.000 0.507 129 Y N 0.139 120.503 120.300 0.106 0.000 2.242 129 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 129 Y C 2.492 178.335 175.900 -0.096 0.000 1.137 129 Y CA 1.199 59.253 58.100 -0.075 0.000 1.181 129 Y CB -1.171 37.162 38.460 -0.211 0.000 0.989 129 Y HN -0.172 nan 8.280 nan 0.000 0.527 130 I N -0.111 120.538 120.570 0.133 0.000 2.151 130 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 130 I C 2.487 178.673 176.117 0.114 0.000 1.080 130 I CA 1.822 63.180 61.300 0.097 0.000 1.339 130 I CB -0.285 37.778 38.000 0.106 0.000 1.039 130 I HN 0.182 nan 8.210 nan 0.000 0.409 131 E N 1.319 121.625 120.200 0.178 0.000 2.058 131 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 131 E C 2.118 178.781 176.600 0.105 0.000 0.997 131 E CA 1.777 58.276 56.400 0.165 0.000 0.801 131 E CB -0.278 29.574 29.700 0.253 0.000 0.746 131 E HN 0.413 nan 8.360 nan 0.000 0.450 132 A N 0.577 123.429 122.820 0.052 0.000 1.903 132 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 132 A C 2.366 180.005 177.584 0.091 0.000 1.191 132 A CA 1.987 54.035 52.037 0.017 0.000 0.638 132 A CB -0.994 17.983 19.000 -0.038 0.000 0.823 132 A HN 0.359 nan 8.150 nan 0.000 0.451 133 L N -1.203 120.054 121.223 0.056 0.000 2.056 133 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 133 L C 2.583 179.516 176.870 0.105 0.000 1.078 133 L CA 1.779 56.666 54.840 0.078 0.000 0.749 133 L CB -0.469 41.614 42.059 0.041 0.000 0.901 133 L HN 0.329 nan 8.230 nan 0.000 0.433 134 K N -0.729 119.729 120.400 0.096 0.000 2.097 134 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 134 K C 2.151 178.791 176.600 0.066 0.000 1.049 134 K CA 1.676 58.008 56.287 0.075 0.000 0.933 134 K CB -0.311 32.231 32.500 0.070 0.000 0.717 134 K HN 0.181 nan 8.250 nan 0.000 0.442 135 Y N 1.530 121.824 120.300 -0.011 0.000 2.145 135 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 135 Y C 1.769 177.652 175.900 -0.028 0.000 1.145 135 Y CA 1.381 59.463 58.100 -0.030 0.000 1.148 135 Y CB -0.114 38.322 38.460 -0.040 0.000 0.981 135 Y HN -0.054 nan 8.280 nan 0.000 0.507 136 I N 0.143 120.822 120.570 0.182 0.000 2.286 136 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 136 I C 2.355 178.460 176.117 -0.021 0.000 1.115 136 I CA 1.558 62.934 61.300 0.127 0.000 1.392 136 I CB -0.423 37.703 38.000 0.210 0.000 1.065 136 I HN 0.203 nan 8.210 nan 0.000 0.418 137 K N 0.925 121.313 120.400 -0.020 0.000 2.002 137 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 137 K C 2.248 178.601 176.600 -0.411 0.000 1.048 137 K CA 1.615 57.842 56.287 -0.101 0.000 0.930 137 K CB -0.266 32.233 32.500 -0.001 0.000 0.714 137 K HN 0.296 nan 8.250 nan 0.000 0.438 138 A N 1.273 123.905 122.820 -0.315 0.000 2.015 138 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 138 A C 1.423 178.747 177.584 -0.434 0.000 1.163 138 A CA 1.371 53.204 52.037 -0.339 0.000 0.646 138 A CB -0.133 18.700 19.000 -0.279 0.000 0.806 138 A HN 0.286 nan 8.150 nan 0.000 0.448 139 N N -1.301 117.085 118.700 -0.522 0.000 2.171 139 N HA 0.018 4.758 4.740 -0.000 0.000 0.212 139 N C 0.903 176.274 175.510 -0.232 0.000 1.184 139 N CA 0.669 53.464 53.050 -0.425 0.000 0.888 139 N CB 0.100 38.212 38.487 -0.626 0.000 1.038 139 N HN 0.826 nan 8.380 nan 0.000 0.517 140 H N -0.089 118.939 119.070 -0.070 0.000 2.457 140 H HA 0.165 4.721 4.556 -0.000 0.000 0.294 140 H C 1.514 176.835 175.328 -0.011 0.000 1.064 140 H CA 1.113 57.153 56.048 -0.013 0.000 1.330 140 H CB -0.602 29.169 29.762 0.015 0.000 1.395 140 H HN 0.099 nan 8.280 nan 0.000 0.541 141 G N 0.310 109.181 108.800 0.117 0.000 2.168 141 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 141 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 141 G C 0.109 175.131 174.900 0.203 0.000 0.997 141 G CA 0.444 45.612 45.100 0.114 0.000 0.708 141 G HN 0.475 nan 8.290 nan 0.000 0.520 142 L N 0.341 121.804 121.223 0.400 0.000 2.476 142 L HA 0.620 4.960 4.340 -0.000 0.000 0.255 142 L C 1.121 178.067 176.870 0.126 0.000 1.218 142 L CA 0.317 55.241 54.840 0.140 0.000 0.819 142 L CB 1.058 43.064 42.059 -0.088 0.000 1.119 142 L HN 0.544 nan 8.230 nan 0.000 0.485 143 S N -0.991 114.745 115.700 0.059 0.000 2.638 143 S HA 0.832 5.302 4.470 -0.000 0.000 0.274 143 S C -0.124 174.490 174.600 0.025 0.000 1.157 143 S CA -0.272 57.956 58.200 0.048 0.000 0.826 143 S CB 1.450 64.672 63.200 0.037 0.000 1.139 143 S HN 1.265 nan 8.310 nan 0.000 0.474 144 G N 1.536 110.349 108.800 0.021 0.000 2.575 144 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 144 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 144 G C 0.120 175.023 174.900 0.004 0.000 1.264 144 G CA 0.754 45.861 45.100 0.011 0.000 0.935 144 G HN 0.802 nan 8.290 nan 0.000 0.568 145 D N 0.373 120.774 120.400 0.001 0.000 2.144 145 D HA 0.038 4.678 4.640 -0.000 0.000 0.199 145 D C 2.813 179.105 176.300 -0.014 0.000 0.984 145 D CA 2.246 56.243 54.000 -0.006 0.000 0.834 145 D CB -0.814 39.986 40.800 0.000 0.000 0.955 145 D HN 0.852 nan 8.370 nan 0.000 0.465 146 A N 1.321 124.134 122.820 -0.011 0.000 1.873 146 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 146 A C 2.370 179.914 177.584 -0.067 0.000 1.193 146 A CA 2.819 54.840 52.037 -0.026 0.000 0.629 146 A CB -0.954 18.033 19.000 -0.022 0.000 0.826 146 A HN 0.263 nan 8.150 nan 0.000 0.447 147 A N -0.783 122.003 122.820 -0.056 0.000 1.883 147 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 147 A C 2.265 179.826 177.584 -0.039 0.000 1.186 147 A CA 2.062 54.063 52.037 -0.060 0.000 0.624 147 A CB -1.073 17.962 19.000 0.059 0.000 0.822 147 A HN 0.507 nan 8.150 nan 0.000 0.444 148 V N -0.150 119.748 119.914 -0.026 0.000 2.358 148 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 148 V C 2.503 178.544 176.094 -0.087 0.000 1.047 148 V CA 2.219 64.498 62.300 -0.035 0.000 1.035 148 V CB -0.756 31.050 31.823 -0.029 0.000 0.658 148 V HN 0.687 nan 8.190 nan 0.000 0.452 149 E N 0.176 120.313 120.200 -0.105 0.000 2.028 149 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 149 E C 2.341 178.798 176.600 -0.239 0.000 0.988 149 E CA 1.323 57.605 56.400 -0.198 0.000 0.799 149 E CB -0.212 29.434 29.700 -0.091 0.000 0.755 149 E HN 0.539 nan 8.360 nan 0.000 0.447 150 A N 1.585 124.362 122.820 -0.072 0.000 1.892 150 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 150 A C 1.894 179.490 177.584 0.021 0.000 1.188 150 A CA 1.874 53.922 52.037 0.019 0.000 0.631 150 A CB -0.713 18.207 19.000 -0.134 0.000 0.822 150 A HN 0.252 nan 8.150 nan 0.000 0.447 151 N N 0.296 118.991 118.700 -0.009 0.000 2.223 151 N HA -0.137 4.603 4.740 -0.000 0.000 0.185 151 N C 2.060 177.575 175.510 0.009 0.000 1.016 151 N CA 1.686 54.772 53.050 0.060 0.000 0.863 151 N CB -0.488 38.048 38.487 0.081 0.000 0.983 151 N HN 0.682 nan 8.380 nan 0.000 0.429 152 S N -0.050 115.572 115.700 -0.130 0.000 2.382 152 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 152 S C 1.836 176.370 174.600 -0.109 0.000 1.027 152 S CA 0.759 58.849 58.200 -0.182 0.000 0.991 152 S CB -0.593 62.389 63.200 -0.363 0.000 0.823 152 S HN 0.282 nan 8.310 nan 0.000 0.469 153 Y N 1.921 122.269 120.300 0.081 0.000 2.263 153 Y HA 0.218 4.768 4.550 -0.000 0.000 0.292 153 Y C 2.312 178.332 175.900 0.200 0.000 1.130 153 Y CA 0.262 58.434 58.100 0.119 0.000 1.179 153 Y CB -0.807 37.692 38.460 0.065 0.000 0.998 153 Y HN 0.213 nan 8.280 nan 0.000 0.532 154 L N -0.338 121.057 121.223 0.288 0.000 2.027 154 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 154 L C 1.997 178.983 176.870 0.194 0.000 1.074 154 L CA 1.496 56.476 54.840 0.234 0.000 0.745 154 L CB -0.546 41.631 42.059 0.197 0.000 0.898 154 L HN 0.132 nan 8.230 nan 0.000 0.433 155 D N -0.946 119.550 120.400 0.159 0.000 2.178 155 D HA -0.229 4.411 4.640 -0.000 0.000 0.201 155 D C 1.895 178.288 176.300 0.154 0.000 0.980 155 D CA 1.229 55.305 54.000 0.126 0.000 0.842 155 D CB -0.195 40.659 40.800 0.089 0.000 0.948 155 D HN 0.315 nan 8.370 nan 0.000 0.472 156 Y N 2.006 122.361 120.300 0.092 0.000 2.070 156 Y HA -0.243 4.307 4.550 -0.000 0.000 0.280 156 Y C 2.431 178.402 175.900 0.119 0.000 1.148 156 Y CA 2.006 60.168 58.100 0.104 0.000 1.125 156 Y CB -0.576 37.972 38.460 0.147 0.000 0.975 156 Y HN -0.040 nan 8.280 nan 0.000 0.492 157 A N 0.431 123.394 122.820 0.239 0.000 1.903 157 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 157 A C 2.305 179.927 177.584 0.063 0.000 1.191 157 A CA 2.431 54.575 52.037 0.179 0.000 0.638 157 A CB -1.364 17.835 19.000 0.332 0.000 0.823 157 A HN 0.622 nan 8.150 nan 0.000 0.451 158 I N -0.065 120.544 120.570 0.065 0.000 2.179 158 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 158 I C 2.228 178.342 176.117 -0.005 0.000 1.088 158 I CA 1.303 62.624 61.300 0.034 0.000 1.357 158 I CB -0.417 37.614 38.000 0.051 0.000 1.051 158 I HN 0.338 nan 8.210 nan 0.000 0.409 159 N N 0.925 119.604 118.700 -0.036 0.000 2.223 159 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 159 N C 1.878 177.323 175.510 -0.108 0.000 1.016 159 N CA 1.560 54.569 53.050 -0.069 0.000 0.863 159 N CB -0.235 38.202 38.487 -0.083 0.000 0.983 159 N HN 0.374 nan 8.380 nan 0.000 0.429 160 A N 0.642 123.357 122.820 -0.175 0.000 2.019 160 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 160 A C 2.026 179.567 177.584 -0.073 0.000 1.164 160 A CA 0.860 52.799 52.037 -0.165 0.000 0.644 160 A CB -0.324 18.556 19.000 -0.200 0.000 0.805 160 A HN 0.233 nan 8.150 nan 0.000 0.449 161 L N -0.056 121.144 121.223 -0.039 0.000 2.667 161 L HA 0.159 4.499 4.340 -0.000 0.000 0.232 161 L C 0.637 177.499 176.870 -0.013 0.000 1.138 161 L CA 0.251 55.082 54.840 -0.014 0.000 0.921 161 L CB 0.009 42.074 42.059 0.010 0.000 1.180 161 L HN 0.500 nan 8.230 nan 0.000 0.487 162 S N 0.000 115.689 115.700 -0.019 0.000 2.498 162 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 162 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 162 S CB 0.000 63.203 63.200 0.005 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517