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 1o7e_1_A DATA FIRST_RESID 23 DATA SEQUENCE TDAAITAASD FAALEKACAG RLGVTLLDTA SGRRIXGHRQ DERFPMCSTF DATA SEQUENCE KSMLAATVLS QAERMPALLD RRVPVGEADL LSHAPVTRRH AGKDMTVRDL DATA SEQUENCE CRATIITSDN TAANLLFGVV GGPPAVTAFL RASGDTVSRS DRLEPELNSF DATA SEQUENCE AKGDPRDTTT PAAMAATLQR VVLGEVLQPA SRQQLADWLI DNETGDACLR DATA SEQUENCE AGLGKRWRVG DKTGSNXGED ARNDIAVLWP VAGGAPWVLT AYLQAGAISY DATA SEQUENCE EQRASVLAQV GRIADRLIG 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.700 174.700 0.001 0.000 1.109 23 T CA 0.000 62.103 62.100 0.005 0.000 1.349 23 T CB 0.000 68.872 68.868 0.007 0.000 0.612 24 D N 2.500 122.899 120.400 -0.000 0.000 2.123 24 D HA 0.025 4.665 4.640 -0.000 0.000 0.196 24 D C 2.157 178.454 176.300 -0.005 0.000 0.992 24 D CA 1.561 55.558 54.000 -0.004 0.000 0.833 24 D CB -0.302 40.496 40.800 -0.004 0.000 0.954 24 D HN 0.533 nan 8.370 nan 0.000 0.455 25 A N 0.976 123.794 122.820 -0.003 0.000 1.930 25 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 25 A C 2.311 179.892 177.584 -0.005 0.000 1.175 25 A CA 2.021 54.055 52.037 -0.004 0.000 0.627 25 A CB -0.606 18.392 19.000 -0.003 0.000 0.815 25 A HN 0.234 nan 8.150 nan 0.000 0.443 26 A N 0.090 122.908 122.820 -0.002 0.000 1.902 26 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 26 A C 2.103 179.684 177.584 -0.005 0.000 1.181 26 A CA 1.469 53.504 52.037 -0.002 0.000 0.623 26 A CB -0.614 18.387 19.000 0.002 0.000 0.818 26 A HN 0.484 nan 8.150 nan 0.000 0.443 27 I N -0.453 120.114 120.570 -0.006 0.000 2.163 27 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 27 I C 2.557 178.666 176.117 -0.013 0.000 1.085 27 I CA 1.874 63.168 61.300 -0.009 0.000 1.347 27 I CB -0.631 37.362 38.000 -0.012 0.000 1.044 27 I HN 0.241 nan 8.210 nan 0.000 0.408 28 T N 0.455 115.001 114.554 -0.013 0.000 2.833 28 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 28 T C 1.749 176.439 174.700 -0.017 0.000 1.054 28 T CA 1.368 63.459 62.100 -0.015 0.000 1.135 28 T CB -0.179 68.682 68.868 -0.013 0.000 0.869 28 T HN 0.486 nan 8.240 nan 0.000 0.466 29 A N 0.822 123.633 122.820 -0.015 0.000 2.218 29 A HA 0.625 4.945 4.320 -0.000 0.000 0.209 29 A C 1.304 178.873 177.584 -0.024 0.000 1.168 29 A CA 0.154 52.180 52.037 -0.018 0.000 0.804 29 A CB -0.307 18.685 19.000 -0.013 0.000 0.834 29 A HN 0.455 nan 8.150 nan 0.000 0.482 30 A N 0.955 123.760 122.820 -0.024 0.000 2.484 30 A HA 0.408 4.728 4.320 -0.000 0.000 0.268 30 A C 1.313 178.863 177.584 -0.057 0.000 1.114 30 A CA 0.451 52.469 52.037 -0.032 0.000 0.780 30 A CB -0.039 18.948 19.000 -0.021 0.000 1.061 30 A HN 0.922 nan 8.150 nan 0.000 0.505 31 S N 0.869 116.527 115.700 -0.070 0.000 2.556 31 S HA 0.230 4.700 4.470 -0.000 0.000 0.216 31 S C 0.078 174.576 174.600 -0.170 0.000 0.970 31 S CA 0.378 58.518 58.200 -0.101 0.000 0.912 31 S CB -0.433 62.721 63.200 -0.077 0.000 0.790 31 S HN 0.862 nan 8.310 nan 0.000 0.504 32 D N -1.511 118.783 120.400 -0.176 0.000 2.596 32 D HA 0.458 5.098 4.640 -0.000 0.000 0.262 32 D C -0.033 176.135 176.300 -0.220 0.000 1.210 32 D CA -0.937 52.885 54.000 -0.296 0.000 0.873 32 D CB -0.159 40.532 40.800 -0.182 0.000 1.408 32 D HN -0.117 nan 8.370 nan 0.000 0.441 33 F N 0.217 120.101 119.950 -0.111 0.000 2.216 33 F HA 0.081 4.608 4.527 -0.000 0.000 0.300 33 F C 2.585 178.173 175.800 -0.352 0.000 1.085 33 F CA 1.164 58.984 58.000 -0.299 0.000 1.326 33 F CB -1.027 37.702 39.000 -0.452 0.000 1.027 33 F HN 0.586 nan 8.300 nan 0.000 0.497 34 A N 0.047 122.912 122.820 0.074 0.000 1.897 34 A HA 0.061 4.381 4.320 -0.000 0.000 0.215 34 A C 2.461 180.094 177.584 0.081 0.000 1.181 34 A CA 1.455 53.599 52.037 0.178 0.000 0.620 34 A CB -1.200 17.936 19.000 0.227 0.000 0.821 34 A HN 0.268 nan 8.150 nan 0.000 0.443 35 A N -0.444 122.396 122.820 0.034 0.000 1.933 35 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 35 A C 2.103 179.694 177.584 0.013 0.000 1.175 35 A CA 1.762 53.809 52.037 0.017 0.000 0.628 35 A CB -0.539 18.456 19.000 -0.008 0.000 0.814 35 A HN 0.665 nan 8.150 nan 0.000 0.444 36 L N 0.069 121.294 121.223 0.004 0.000 2.056 36 L HA -0.084 4.256 4.340 -0.000 0.000 0.207 36 L C 2.204 179.079 176.870 0.007 0.000 1.078 36 L CA 2.593 57.436 54.840 0.005 0.000 0.749 36 L CB -0.716 41.356 42.059 0.023 0.000 0.901 36 L HN 0.599 nan 8.230 nan 0.000 0.433 37 E N -0.408 119.796 120.200 0.007 0.000 2.077 37 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 37 E C 2.242 178.877 176.600 0.059 0.000 0.989 37 E CA 1.369 57.797 56.400 0.046 0.000 0.800 37 E CB -0.121 29.648 29.700 0.116 0.000 0.746 37 E HN 0.530 nan 8.360 nan 0.000 0.452 38 K N 0.125 120.560 120.400 0.058 0.000 2.097 38 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 38 K C 2.019 178.639 176.600 0.034 0.000 1.049 38 K CA 1.116 57.432 56.287 0.050 0.000 0.933 38 K CB -0.185 32.343 32.500 0.046 0.000 0.717 38 K HN 0.151 nan 8.250 nan 0.000 0.442 39 A N 0.782 123.616 122.820 0.024 0.000 2.024 39 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 39 A C 2.289 179.883 177.584 0.017 0.000 1.164 39 A CA 1.619 53.666 52.037 0.016 0.000 0.643 39 A CB -0.794 18.211 19.000 0.008 0.000 0.806 39 A HN 0.721 nan 8.150 nan 0.000 0.451 40 C N -4.251 115.062 119.300 0.021 0.000 3.038 40 C HA 0.693 5.153 4.460 -0.000 0.000 0.279 40 C C 1.494 176.504 174.990 0.033 0.000 1.276 40 C CA -0.132 58.900 59.018 0.022 0.000 1.697 40 C CB -0.755 26.994 27.740 0.015 0.000 2.032 40 C HN 1.936 nan 8.230 nan 0.000 0.636 41 A N 0.077 122.920 122.820 0.039 0.000 2.832 41 A HA 0.153 4.473 4.320 -0.000 0.000 0.280 41 A C 0.868 178.485 177.584 0.055 0.000 1.464 41 A CA 1.233 53.297 52.037 0.045 0.000 0.804 41 A CB -1.951 17.071 19.000 0.037 0.000 1.020 41 A HN 1.559 nan 8.150 nan 0.000 0.563 42 G N -1.358 107.481 108.800 0.065 0.000 2.828 42 G HA2 0.646 4.606 3.960 -0.000 0.000 0.244 42 G HA3 0.646 4.606 3.960 -0.000 0.000 0.244 42 G C -0.112 174.855 174.900 0.113 0.000 1.365 42 G CA -0.187 44.961 45.100 0.081 0.000 1.041 42 G HN 0.857 nan 8.290 nan 0.000 0.560 43 R N -0.495 120.094 120.500 0.149 0.000 2.473 43 R HA 0.499 4.839 4.340 -0.000 0.000 0.303 43 R C -1.766 174.737 176.300 0.338 0.000 1.002 43 R CA -0.601 55.631 56.100 0.219 0.000 0.884 43 R CB 1.184 31.578 30.300 0.156 0.000 1.173 43 R HN 0.354 nan 8.270 nan 0.000 0.464 44 L N 3.138 124.553 121.223 0.321 0.000 2.329 44 L HA 0.776 5.116 4.340 -0.000 0.000 0.279 44 L C -0.690 176.334 176.870 0.257 0.000 1.014 44 L CA -0.102 54.842 54.840 0.174 0.000 0.814 44 L CB 2.110 44.168 42.059 -0.002 0.000 1.257 44 L HN 0.688 nan 8.230 nan 0.000 0.424 45 G N 4.234 112.912 108.800 -0.205 0.000 2.626 45 G HA2 0.637 4.597 3.960 -0.000 0.000 0.304 45 G HA3 0.637 4.597 3.960 -0.000 0.000 0.304 45 G C -1.891 172.839 174.900 -0.284 0.000 1.385 45 G CA -0.388 44.565 45.100 -0.246 0.000 0.957 45 G HN 0.556 nan 8.290 nan 0.000 0.504 46 V N 1.269 121.064 119.914 -0.197 0.000 2.841 46 V HA 0.726 4.845 4.120 -0.000 0.000 0.310 46 V C -0.302 175.689 176.094 -0.172 0.000 1.090 46 V CA -0.683 61.421 62.300 -0.327 0.000 0.930 46 V CB 2.467 33.786 31.823 -0.841 0.000 1.014 46 V HN 0.765 nan 8.190 nan 0.000 0.425 47 T N 4.989 119.471 114.554 -0.121 0.000 2.879 47 T HA 0.571 4.921 4.350 -0.000 0.000 0.290 47 T C -1.117 173.573 174.700 -0.016 0.000 0.993 47 T CA -0.269 61.811 62.100 -0.032 0.000 0.975 47 T CB 1.399 70.266 68.868 -0.001 0.000 0.981 47 T HN 0.462 nan 8.240 nan 0.000 0.439 48 L N 5.126 126.388 121.223 0.065 0.000 2.294 48 L HA 0.750 5.090 4.340 -0.000 0.000 0.283 48 L C -1.379 175.612 176.870 0.201 0.000 1.015 48 L CA -0.850 54.075 54.840 0.142 0.000 0.831 48 L CB 0.908 43.085 42.059 0.197 0.000 1.217 48 L HN 0.543 nan 8.230 nan 0.000 0.420 49 L N 4.842 126.154 121.223 0.149 0.000 2.305 49 L HA 0.539 4.879 4.340 -0.000 0.000 0.284 49 L C -0.855 175.885 176.870 -0.218 0.000 1.013 49 L CA -0.153 54.684 54.840 -0.004 0.000 0.819 49 L CB 1.400 43.426 42.059 -0.056 0.000 1.227 49 L HN 0.648 nan 8.230 nan 0.000 0.417 50 D N 2.408 122.462 120.400 -0.576 0.000 2.339 50 D HA 0.121 4.761 4.640 -0.000 0.000 0.241 50 D C 1.130 177.029 176.300 -0.668 0.000 1.183 50 D CA 0.336 53.569 54.000 -1.278 0.000 0.859 50 D CB 1.380 41.459 40.800 -1.201 0.000 1.067 50 D HN 0.741 nan 8.370 nan 0.000 0.484 51 T N 1.069 115.271 114.554 -0.588 0.000 3.072 51 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 51 T C 1.662 176.212 174.700 -0.250 0.000 1.127 51 T CA 0.712 62.619 62.100 -0.320 0.000 1.107 51 T CB 0.030 68.753 68.868 -0.242 0.000 0.910 51 T HN 0.286 nan 8.240 nan 0.000 0.513 52 A N 1.986 124.627 122.820 -0.297 0.000 1.930 52 A HA 0.113 4.433 4.320 -0.000 0.000 0.215 52 A C 2.610 180.106 177.584 -0.146 0.000 1.176 52 A CA 1.551 53.481 52.037 -0.178 0.000 0.632 52 A CB -0.566 18.344 19.000 -0.151 0.000 0.819 52 A HN 0.712 nan 8.150 nan 0.000 0.445 53 S N -3.424 112.166 115.700 -0.184 0.000 2.524 53 S HA 0.421 4.891 4.470 -0.000 0.000 0.222 53 S C 1.454 175.985 174.600 -0.114 0.000 1.040 53 S CA 1.164 59.290 58.200 -0.123 0.000 0.915 53 S CB 0.271 63.406 63.200 -0.107 0.000 0.831 53 S HN 1.875 nan 8.310 nan 0.000 0.492 54 G N 1.718 110.426 108.800 -0.153 0.000 2.176 54 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 54 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 54 G C 0.109 174.951 174.900 -0.096 0.000 0.979 54 G CA -0.095 44.935 45.100 -0.117 0.000 0.641 54 G HN 0.476 nan 8.290 nan 0.000 0.530 55 R N 0.766 121.203 120.500 -0.105 0.000 2.594 55 R HA 0.573 4.913 4.340 -0.000 0.000 0.272 55 R C 1.002 177.281 176.300 -0.036 0.000 1.074 55 R CA 0.118 56.187 56.100 -0.052 0.000 1.105 55 R CB 0.447 30.731 30.300 -0.027 0.000 1.008 55 R HN 0.818 nan 8.270 nan 0.000 0.472 56 R N 1.632 122.144 120.500 0.020 0.000 2.668 56 R HA 0.560 4.900 4.340 -0.000 0.000 0.272 56 R C -0.643 175.718 176.300 0.101 0.000 1.019 56 R CA -0.738 55.400 56.100 0.063 0.000 0.894 56 R CB 1.287 31.607 30.300 0.034 0.000 1.228 56 R HN 0.425 nan 8.270 nan 0.000 0.460 60 H N 0.556 119.652 119.070 0.045 0.000 3.277 60 H HA 0.303 4.859 4.556 -0.000 0.000 0.329 60 H C 0.507 175.865 175.328 0.051 0.000 1.034 60 H CA -0.401 55.690 56.048 0.072 0.000 1.530 60 H CB 0.676 30.486 29.762 0.081 0.000 1.837 60 H HN 0.805 nan 8.280 nan 0.000 0.493 61 R N 2.903 123.315 120.500 -0.147 0.000 3.405 61 R HA -0.234 4.106 4.340 -0.000 0.000 0.258 61 R C 1.377 177.753 176.300 0.126 0.000 1.030 61 R CA 1.189 57.292 56.100 0.005 0.000 0.691 61 R CB -1.239 29.124 30.300 0.104 0.000 1.093 61 R HN 0.776 nan 8.270 nan 0.000 0.448 62 Q N -0.612 119.231 119.800 0.071 0.000 2.435 62 Q HA -0.080 4.260 4.340 -0.000 0.000 0.207 62 Q C 0.303 176.343 176.000 0.066 0.000 0.956 62 Q CA 1.142 56.985 55.803 0.067 0.000 0.917 62 Q CB 0.371 29.134 28.738 0.042 0.000 0.997 62 Q HN 0.290 nan 8.270 nan 0.000 0.497 63 D N 1.013 121.448 120.400 0.058 0.000 2.402 63 D HA 0.135 4.775 4.640 -0.000 0.000 0.216 63 D C -0.510 175.814 176.300 0.041 0.000 1.128 63 D CA 0.078 54.102 54.000 0.040 0.000 0.833 63 D CB 0.392 41.204 40.800 0.020 0.000 0.971 63 D HN 0.387 nan 8.370 nan 0.000 0.503 64 E N 0.878 121.125 120.200 0.079 0.000 2.277 64 E HA 0.331 4.681 4.350 -0.000 0.000 0.274 64 E C 0.184 176.788 176.600 0.007 0.000 1.022 64 E CA -0.563 55.840 56.400 0.005 0.000 0.853 64 E CB 1.839 31.500 29.700 -0.064 0.000 1.086 64 E HN -0.122 nan 8.360 nan 0.000 0.397 65 R N 1.735 122.182 120.500 -0.088 0.000 2.490 65 R HA 0.362 4.702 4.340 -0.000 0.000 0.280 65 R C -0.730 175.396 176.300 -0.291 0.000 1.077 65 R CA 0.154 56.223 56.100 -0.051 0.000 1.065 65 R CB 0.457 30.783 30.300 0.043 0.000 1.003 65 R HN 0.330 nan 8.270 nan 0.000 0.470 66 F N 2.085 121.887 119.950 -0.247 0.000 2.613 66 F HA 0.385 4.912 4.527 -0.000 0.000 0.314 66 F C -1.998 173.569 175.800 -0.389 0.000 1.075 66 F CA -2.655 55.067 58.000 -0.463 0.000 0.945 66 F CB 1.920 40.682 39.000 -0.398 0.000 1.310 66 F HN 0.364 nan 8.300 nan 0.000 0.467 67 P HA 0.162 nan 4.420 nan 0.000 0.276 67 P C 0.229 177.616 177.300 0.146 0.000 1.235 67 P CA -0.007 63.108 63.100 0.024 0.000 0.772 67 P CB 0.939 32.662 31.700 0.038 0.000 0.871 68 M N 1.315 121.026 119.600 0.184 0.000 2.229 68 M HA -0.124 4.356 4.480 -0.000 0.000 0.264 68 M C 1.103 177.608 176.300 0.342 0.000 1.063 68 M CA 1.191 56.681 55.300 0.316 0.000 1.114 68 M CB -0.740 32.043 32.600 0.306 0.000 1.387 68 M HN 0.467 nan 8.290 nan 0.000 0.420 69 C N -1.164 118.303 119.300 0.279 0.000 0.168 69 C HA -0.272 4.187 4.460 -0.000 0.000 0.017 69 C C 2.073 177.290 174.990 0.379 0.000 0.171 69 C CA 0.604 59.784 59.018 0.270 0.000 0.499 69 C CB -1.773 26.082 27.740 0.192 0.000 3.212 69 C HN 0.553 nan 8.230 nan 0.000 1.118 70 S N 0.982 116.835 115.700 0.254 0.000 2.547 70 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 70 S C 1.680 176.297 174.600 0.029 0.000 0.980 70 S CA 1.546 59.841 58.200 0.158 0.000 0.941 70 S CB -0.492 62.744 63.200 0.060 0.000 0.763 70 S HN 0.980 nan 8.310 nan 0.000 0.532 71 T N 0.476 115.105 114.554 0.125 0.000 2.929 71 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 71 T C 1.555 176.306 174.700 0.085 0.000 1.085 71 T CA 1.018 63.168 62.100 0.083 0.000 1.125 71 T CB -0.838 68.115 68.868 0.142 0.000 0.874 71 T HN 0.586 nan 8.240 nan 0.000 0.494 72 F N 1.782 121.799 119.950 0.112 0.000 2.365 72 F HA 0.276 4.803 4.527 -0.000 0.000 0.300 72 F C 1.899 177.725 175.800 0.043 0.000 1.090 72 F CA 0.199 58.260 58.000 0.101 0.000 1.408 72 F CB -0.525 38.553 39.000 0.131 0.000 1.060 72 F HN 0.038 nan 8.300 nan 0.000 0.534 73 K N 1.104 120.857 120.400 -1.078 0.000 2.209 73 K HA -0.149 4.170 4.320 -0.000 0.000 0.204 73 K C 2.415 178.781 176.600 -0.390 0.000 1.048 73 K CA 1.414 57.122 56.287 -0.965 0.000 0.940 73 K CB -0.360 31.701 32.500 -0.730 0.000 0.729 73 K HN 0.529 nan 8.250 nan 0.000 0.451 74 S N 0.753 116.333 115.700 -0.200 0.000 2.383 74 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 74 S C 1.913 176.499 174.600 -0.022 0.000 1.030 74 S CA 1.128 59.297 58.200 -0.050 0.000 1.002 74 S CB -0.134 63.074 63.200 0.015 0.000 0.829 74 S HN 0.124 nan 8.310 nan 0.000 0.467 75 M N 0.501 120.098 119.600 -0.005 0.000 2.435 75 M HA 0.321 4.801 4.480 -0.000 0.000 0.265 75 M C 2.077 178.326 176.300 -0.085 0.000 1.104 75 M CA 0.470 55.795 55.300 0.042 0.000 1.140 75 M CB -1.292 31.436 32.600 0.213 0.000 1.372 75 M HN 0.421 nan 8.290 nan 0.000 0.456 76 L N 1.274 122.433 121.223 -0.107 0.000 2.017 76 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 76 L C 2.446 179.185 176.870 -0.218 0.000 1.073 76 L CA 2.152 56.877 54.840 -0.193 0.000 0.745 76 L CB -0.950 40.908 42.059 -0.336 0.000 0.894 76 L HN 0.216 nan 8.230 nan 0.000 0.432 77 A N -0.467 122.246 122.820 -0.179 0.000 1.930 77 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 77 A C 2.447 179.997 177.584 -0.057 0.000 1.175 77 A CA 1.644 53.638 52.037 -0.072 0.000 0.627 77 A CB -1.145 17.875 19.000 0.033 0.000 0.815 77 A HN 0.593 nan 8.150 nan 0.000 0.443 78 A N -0.963 121.762 122.820 -0.158 0.000 1.933 78 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 78 A C 2.284 179.458 177.584 -0.682 0.000 1.175 78 A CA 2.265 54.116 52.037 -0.309 0.000 0.628 78 A CB -1.206 17.645 19.000 -0.248 0.000 0.814 78 A HN 0.421 nan 8.150 nan 0.000 0.444 79 T N -0.284 113.784 114.554 -0.809 0.000 2.708 79 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 79 T C 1.901 176.438 174.700 -0.272 0.000 1.037 79 T CA 1.601 63.292 62.100 -0.681 0.000 1.146 79 T CB -0.440 68.215 68.868 -0.356 0.000 0.865 79 T HN 0.173 nan 8.240 nan 0.000 0.435 80 V N 1.598 121.408 119.914 -0.174 0.000 2.287 80 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 80 V C 2.510 178.585 176.094 -0.032 0.000 1.053 80 V CA 1.588 63.847 62.300 -0.068 0.000 1.027 80 V CB -0.745 31.056 31.823 -0.037 0.000 0.646 80 V HN 0.429 nan 8.190 nan 0.000 0.447 81 L N -0.120 121.087 121.223 -0.027 0.000 2.042 81 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 81 L C 2.735 179.603 176.870 -0.003 0.000 1.076 81 L CA 1.911 56.751 54.840 0.000 0.000 0.749 81 L CB -0.674 41.382 42.059 -0.005 0.000 0.893 81 L HN 0.386 nan 8.230 nan 0.000 0.432 82 S N -0.666 115.020 115.700 -0.024 0.000 2.356 82 S HA -0.230 4.240 4.470 -0.000 0.000 0.223 82 S C 1.983 176.617 174.600 0.057 0.000 1.032 82 S CA 1.375 59.613 58.200 0.064 0.000 1.005 82 S CB -0.091 63.212 63.200 0.173 0.000 0.867 82 S HN 0.434 nan 8.310 nan 0.000 0.449 83 Q N 0.271 120.090 119.800 0.031 0.000 2.135 83 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 83 Q C 2.438 178.456 176.000 0.031 0.000 0.981 83 Q CA 1.444 57.269 55.803 0.037 0.000 0.856 83 Q CB -0.393 28.361 28.738 0.027 0.000 0.902 83 Q HN 0.702 nan 8.270 nan 0.000 0.425 84 A N 1.142 123.976 122.820 0.023 0.000 2.070 84 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 84 A C 1.658 179.256 177.584 0.023 0.000 1.159 84 A CA 1.147 53.198 52.037 0.023 0.000 0.656 84 A CB -0.294 18.721 19.000 0.025 0.000 0.800 84 A HN 0.345 nan 8.150 nan 0.000 0.453 85 E N -0.764 119.452 120.200 0.027 0.000 2.265 85 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 85 E C 1.332 177.948 176.600 0.026 0.000 0.996 85 E CA 0.893 57.309 56.400 0.026 0.000 0.832 85 E CB 0.017 29.737 29.700 0.035 0.000 0.756 85 E HN 0.429 nan 8.360 nan 0.000 0.491 86 R N -0.602 119.916 120.500 0.029 0.000 2.437 86 R HA 0.270 4.610 4.340 -0.000 0.000 0.257 86 R C 0.117 176.431 176.300 0.023 0.000 0.927 86 R CA 0.229 56.345 56.100 0.027 0.000 1.078 86 R CB 0.510 30.829 30.300 0.032 0.000 1.161 86 R HN 0.041 nan 8.270 nan 0.000 0.529 87 M N 1.337 120.950 119.600 0.022 0.000 1.956 87 M HA 0.313 4.793 4.480 -0.000 0.000 0.256 87 M C -2.000 174.310 176.300 0.017 0.000 0.869 87 M CA -1.606 53.706 55.300 0.020 0.000 0.886 87 M CB 2.348 34.961 32.600 0.021 0.000 1.739 87 M HN -0.232 nan 8.290 nan 0.000 0.381 88 P HA -0.060 nan 4.420 nan 0.000 0.228 88 P C 0.896 178.204 177.300 0.013 0.000 1.151 88 P CA 1.045 64.153 63.100 0.013 0.000 0.770 88 P CB 0.241 31.947 31.700 0.011 0.000 0.786 89 A N -1.342 121.486 122.820 0.013 0.000 2.390 89 A HA 0.153 4.473 4.320 -0.000 0.000 0.232 89 A C 1.787 179.379 177.584 0.013 0.000 1.233 89 A CA -0.138 51.906 52.037 0.012 0.000 0.907 89 A CB -0.859 18.147 19.000 0.011 0.000 0.967 89 A HN 0.092 nan 8.150 nan 0.000 0.512 90 L N -0.118 121.115 121.223 0.016 0.000 2.017 90 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 90 L C 2.048 178.928 176.870 0.017 0.000 1.073 90 L CA 1.866 56.716 54.840 0.016 0.000 0.745 90 L CB -0.473 41.597 42.059 0.018 0.000 0.894 90 L HN 0.411 nan 8.230 nan 0.000 0.432 91 L N -0.771 120.467 121.223 0.025 0.000 2.201 91 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 91 L C 1.676 178.560 176.870 0.024 0.000 1.105 91 L CA 0.980 55.842 54.840 0.036 0.000 0.775 91 L CB -0.567 41.526 42.059 0.057 0.000 0.913 91 L HN 0.315 nan 8.230 nan 0.000 0.440 92 D N -0.474 119.936 120.400 0.017 0.000 2.350 92 D HA 0.026 4.666 4.640 -0.000 0.000 0.213 92 D C 0.797 177.098 176.300 0.002 0.000 1.031 92 D CA 0.161 54.167 54.000 0.010 0.000 0.861 92 D CB 0.251 41.058 40.800 0.011 0.000 0.926 92 D HN 0.201 nan 8.370 nan 0.000 0.520 93 R N 1.145 121.646 120.500 0.003 0.000 2.623 93 R HA 0.177 4.517 4.340 -0.000 0.000 0.271 93 R C 0.437 176.731 176.300 -0.009 0.000 1.043 93 R CA 0.323 56.423 56.100 -0.001 0.000 1.083 93 R CB 0.853 31.154 30.300 0.002 0.000 0.974 93 R HN -0.092 nan 8.270 nan 0.000 0.436 94 R N 1.471 121.965 120.500 -0.009 0.000 2.474 94 R HA 0.402 4.742 4.340 -0.000 0.000 0.295 94 R C -0.878 175.414 176.300 -0.013 0.000 0.980 94 R CA -0.697 55.393 56.100 -0.017 0.000 0.934 94 R CB 1.763 32.055 30.300 -0.013 0.000 1.101 94 R HN 0.254 nan 8.270 nan 0.000 0.469 95 V N 4.365 124.267 119.914 -0.021 0.000 2.540 95 V HA 0.355 4.475 4.120 -0.000 0.000 0.302 95 V C -2.117 173.970 176.094 -0.011 0.000 1.035 95 V CA -2.171 60.121 62.300 -0.012 0.000 0.873 95 V CB 1.999 33.813 31.823 -0.015 0.000 0.992 95 V HN 0.719 nan 8.190 nan 0.000 0.428 96 P HA 0.218 nan 4.420 nan 0.000 0.275 96 P C -0.869 176.437 177.300 0.009 0.000 1.227 96 P CA -0.045 63.059 63.100 0.007 0.000 0.781 96 P CB 1.310 33.016 31.700 0.011 0.000 0.906 97 V N 3.197 123.121 119.914 0.017 0.000 2.357 97 V HA 0.563 4.683 4.120 -0.000 0.000 0.284 97 V C 0.886 176.996 176.094 0.026 0.000 1.018 97 V CA -0.297 62.017 62.300 0.023 0.000 0.841 97 V CB 1.250 33.096 31.823 0.039 0.000 0.991 97 V HN 0.779 nan 8.190 nan 0.000 0.437 98 G N 2.281 111.093 108.800 0.020 0.000 2.400 98 G HA2 0.485 4.445 3.960 -0.000 0.000 0.333 98 G HA3 0.485 4.445 3.960 -0.000 0.000 0.333 98 G C 0.455 175.365 174.900 0.015 0.000 1.143 98 G CA -0.271 44.840 45.100 0.017 0.000 0.914 98 G HN 0.722 nan 8.290 nan 0.000 0.480 99 E N 1.494 121.701 120.200 0.012 0.000 2.171 99 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 99 E C 2.465 179.071 176.600 0.010 0.000 0.997 99 E CA 2.099 58.505 56.400 0.009 0.000 0.810 99 E CB -0.110 29.593 29.700 0.005 0.000 0.738 99 E HN 0.511 nan 8.360 nan 0.000 0.467 100 A N 0.148 122.974 122.820 0.010 0.000 2.066 100 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 100 A C 1.371 178.964 177.584 0.014 0.000 1.157 100 A CA 1.497 53.541 52.037 0.011 0.000 0.670 100 A CB -0.180 18.826 19.000 0.010 0.000 0.804 100 A HN 0.184 nan 8.150 nan 0.000 0.453 101 D N -0.494 119.916 120.400 0.017 0.000 2.339 101 D HA 0.158 4.798 4.640 -0.000 0.000 0.217 101 D C 0.252 176.566 176.300 0.023 0.000 1.050 101 D CA 0.076 54.090 54.000 0.022 0.000 0.856 101 D CB -0.052 40.763 40.800 0.024 0.000 0.922 101 D HN 0.369 nan 8.370 nan 0.000 0.518 102 L N 1.384 122.618 121.223 0.018 0.000 2.462 102 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 102 L C 0.346 177.228 176.870 0.021 0.000 1.166 102 L CA 0.033 54.882 54.840 0.015 0.000 0.880 102 L CB 0.519 42.583 42.059 0.008 0.000 1.142 102 L HN -0.197 nan 8.230 nan 0.000 0.473 103 L N 2.234 123.473 121.223 0.027 0.000 2.332 103 L HA 0.375 4.715 4.340 -0.000 0.000 0.269 103 L C 0.593 177.488 176.870 0.041 0.000 1.016 103 L CA -0.781 54.082 54.840 0.039 0.000 0.809 103 L CB 1.842 43.936 42.059 0.057 0.000 1.280 103 L HN 0.681 nan 8.230 nan 0.000 0.447 104 S N 0.157 115.887 115.700 0.050 0.000 2.626 104 S HA -0.050 4.420 4.470 -0.000 0.000 0.303 104 S C 0.060 174.739 174.600 0.132 0.000 1.256 104 S CA 0.029 58.272 58.200 0.072 0.000 1.069 104 S CB -0.390 62.845 63.200 0.059 0.000 0.807 104 S HN 0.809 nan 8.310 nan 0.000 0.500 105 H N 1.203 120.279 119.070 0.010 0.000 3.101 105 H HA -0.081 4.475 4.556 -0.000 0.000 0.350 105 H C -0.075 175.261 175.328 0.013 0.000 1.157 105 H CA 0.999 57.053 56.048 0.011 0.000 1.141 105 H CB -1.325 28.445 29.762 0.013 0.000 1.595 105 H HN 1.263 nan 8.280 nan 0.000 0.406 106 A N 4.960 127.653 122.820 -0.212 0.000 3.410 106 A HA 0.386 4.706 4.320 -0.000 0.000 0.276 106 A C -1.642 175.832 177.584 -0.184 0.000 0.995 106 A CA -0.206 51.733 52.037 -0.163 0.000 0.934 106 A CB 0.679 19.646 19.000 -0.054 0.000 1.191 106 A HN 0.362 nan 8.150 nan 0.000 0.511 107 P HA -0.077 nan 4.420 nan 0.000 0.221 107 P C 1.383 178.626 177.300 -0.095 0.000 1.150 107 P CA 1.122 64.108 63.100 -0.191 0.000 0.800 107 P CB 0.281 31.838 31.700 -0.239 0.000 0.787 108 V N 0.665 120.528 119.914 -0.083 0.000 2.374 108 V HA -0.123 3.997 4.120 -0.000 0.000 0.241 108 V C 2.834 178.974 176.094 0.077 0.000 1.034 108 V CA 2.440 64.736 62.300 -0.007 0.000 1.037 108 V CB -2.026 29.773 31.823 -0.040 0.000 0.682 108 V HN 0.211 nan 8.190 nan 0.000 0.463 109 T N -0.646 113.920 114.554 0.020 0.000 2.881 109 T HA -0.285 4.065 4.350 -0.000 0.000 0.270 109 T C 1.916 176.662 174.700 0.076 0.000 1.068 109 T CA 1.643 63.779 62.100 0.060 0.000 1.131 109 T CB -0.476 68.392 68.868 0.000 0.000 0.871 109 T HN 0.390 nan 8.240 nan 0.000 0.479 110 R N 1.181 121.692 120.500 0.019 0.000 2.127 110 R HA -0.017 4.323 4.340 -0.000 0.000 0.238 110 R C 2.541 178.829 176.300 -0.019 0.000 1.134 110 R CA 1.022 57.120 56.100 -0.003 0.000 0.975 110 R CB -0.147 30.138 30.300 -0.026 0.000 0.865 110 R HN 0.391 nan 8.270 nan 0.000 0.447 111 R N -1.019 119.459 120.500 -0.036 0.000 2.280 111 R HA -0.030 4.310 4.340 -0.000 0.000 0.207 111 R C 0.667 176.766 176.300 -0.335 0.000 1.043 111 R CA 0.630 56.622 56.100 -0.179 0.000 1.006 111 R CB 0.103 30.257 30.300 -0.244 0.000 0.885 111 R HN 0.454 nan 8.270 nan 0.000 0.467 112 H N -0.717 118.337 119.070 -0.027 0.000 2.592 112 H HA 0.272 4.828 4.556 -0.000 0.000 0.279 112 H C 0.084 175.401 175.328 -0.018 0.000 1.089 112 H CA -0.243 55.792 56.048 -0.022 0.000 1.150 112 H CB 0.627 30.373 29.762 -0.026 0.000 1.575 112 H HN 0.060 nan 8.280 nan 0.000 0.547 113 A N 0.526 123.373 122.820 0.045 0.000 2.520 113 A HA 0.394 4.714 4.320 -0.000 0.000 0.245 113 A C 1.509 179.104 177.584 0.019 0.000 1.072 113 A CA 0.930 52.984 52.037 0.029 0.000 0.761 113 A CB -0.246 18.760 19.000 0.010 0.000 1.004 113 A HN 0.589 nan 8.150 nan 0.000 0.499 114 G N 1.604 110.418 108.800 0.023 0.000 2.175 114 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 114 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 114 G C 0.249 175.164 174.900 0.025 0.000 0.982 114 G CA 0.924 46.034 45.100 0.017 0.000 0.641 114 G HN 1.336 nan 8.290 nan 0.000 0.527 115 K N -0.465 119.961 120.400 0.044 0.000 1.850 115 K HA 0.787 5.107 4.320 -0.000 0.000 0.251 115 K C -0.826 175.806 176.600 0.053 0.000 0.971 115 K CA -0.247 56.071 56.287 0.052 0.000 0.853 115 K CB 0.851 33.394 32.500 0.072 0.000 1.870 115 K HN 0.208 nan 8.250 nan 0.000 0.704 116 D N -0.625 119.805 120.400 0.051 0.000 2.592 116 D HA 0.497 5.137 4.640 -0.000 0.000 0.263 116 D C -0.774 175.501 176.300 -0.042 0.000 1.132 116 D CA -0.706 53.300 54.000 0.009 0.000 0.996 116 D CB 1.348 42.148 40.800 0.001 0.000 1.442 116 D HN 0.528 nan 8.370 nan 0.000 0.486 117 M N 0.011 119.556 119.600 -0.092 0.000 2.531 117 M HA 0.384 4.863 4.480 -0.000 0.000 0.286 117 M C -0.559 175.676 176.300 -0.108 0.000 1.232 117 M CA -0.864 54.333 55.300 -0.171 0.000 0.877 117 M CB 2.662 35.102 32.600 -0.267 0.000 1.726 117 M HN 0.606 nan 8.290 nan 0.000 0.463 118 T N -1.046 113.447 114.554 -0.101 0.000 2.898 118 T HA 0.220 4.570 4.350 -0.000 0.000 0.301 118 T C 1.088 175.744 174.700 -0.073 0.000 1.049 118 T CA -0.781 61.281 62.100 -0.063 0.000 1.095 118 T CB 0.839 69.684 68.868 -0.039 0.000 0.976 118 T HN 0.423 nan 8.240 nan 0.000 0.539 119 V N 2.114 122.000 119.914 -0.047 0.000 2.324 119 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 119 V C 3.021 179.078 176.094 -0.062 0.000 1.060 119 V CA 2.360 64.630 62.300 -0.050 0.000 1.042 119 V CB -0.946 30.866 31.823 -0.020 0.000 0.650 119 V HN 0.967 nan 8.190 nan 0.000 0.450 120 R N -0.205 120.287 120.500 -0.014 0.000 2.081 120 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 120 R C 1.972 178.213 176.300 -0.098 0.000 1.131 120 R CA 2.089 58.211 56.100 0.036 0.000 0.960 120 R CB -0.289 30.081 30.300 0.118 0.000 0.856 120 R HN 0.513 nan 8.270 nan 0.000 0.436 121 D N 0.313 120.647 120.400 -0.111 0.000 2.183 121 D HA -0.090 4.550 4.640 -0.000 0.000 0.203 121 D C 1.907 178.056 176.300 -0.252 0.000 0.969 121 D CA 0.744 54.639 54.000 -0.175 0.000 0.842 121 D CB -0.022 40.688 40.800 -0.150 0.000 0.957 121 D HN 0.256 nan 8.370 nan 0.000 0.484 122 L N -0.000 121.089 121.223 -0.223 0.000 2.083 122 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 122 L C 2.445 179.121 176.870 -0.323 0.000 1.083 122 L CA 0.693 55.397 54.840 -0.227 0.000 0.752 122 L CB -0.303 41.660 42.059 -0.161 0.000 0.899 122 L HN 0.137 nan 8.230 nan 0.000 0.433 123 C N -0.641 118.408 119.300 -0.419 0.000 2.432 123 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 123 C C 3.019 177.400 174.990 -1.014 0.000 1.249 123 C CA 0.875 59.496 59.018 -0.662 0.000 1.725 123 C CB -0.892 26.387 27.740 -0.767 0.000 2.028 123 C HN 0.486 nan 8.230 nan 0.000 0.477 124 R N 1.126 120.908 120.500 -1.195 0.000 2.083 124 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 124 R C 2.242 178.209 176.300 -0.555 0.000 1.137 124 R CA 1.903 57.316 56.100 -1.145 0.000 0.951 124 R CB -0.475 29.404 30.300 -0.701 0.000 0.851 124 R HN 0.473 nan 8.270 nan 0.000 0.434 125 A N -0.370 122.218 122.820 -0.386 0.000 1.908 125 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 125 A C 2.252 179.708 177.584 -0.213 0.000 1.181 125 A CA 2.111 54.005 52.037 -0.238 0.000 0.627 125 A CB -1.048 17.839 19.000 -0.189 0.000 0.818 125 A HN 0.493 nan 8.150 nan 0.000 0.445 126 T N -0.756 113.643 114.554 -0.258 0.000 2.904 126 T HA -0.025 4.325 4.350 -0.000 0.000 0.267 126 T C 1.733 176.314 174.700 -0.198 0.000 1.059 126 T CA 1.218 63.194 62.100 -0.208 0.000 1.137 126 T CB -0.344 68.386 68.868 -0.230 0.000 0.879 126 T HN 0.267 nan 8.240 nan 0.000 0.467 127 I N 1.786 122.212 120.570 -0.241 0.000 2.235 127 I HA 0.008 4.178 4.170 -0.000 0.000 0.241 127 I C 2.403 178.472 176.117 -0.080 0.000 1.085 127 I CA 1.206 62.417 61.300 -0.149 0.000 1.378 127 I CB -1.151 36.786 38.000 -0.106 0.000 1.076 127 I HN 0.423 nan 8.210 nan 0.000 0.415 128 I N -0.897 119.616 120.570 -0.095 0.000 2.761 128 I HA -0.099 4.071 4.170 -0.000 0.000 0.261 128 I C 1.843 177.956 176.117 -0.006 0.000 1.198 128 I CA 1.586 62.869 61.300 -0.029 0.000 1.482 128 I CB -0.397 37.590 38.000 -0.020 0.000 1.100 128 I HN 0.249 nan 8.210 nan 0.000 0.445 129 T N -4.031 110.514 114.554 -0.015 0.000 3.043 129 T HA 0.218 4.568 4.350 -0.000 0.000 0.272 129 T C 0.959 175.751 174.700 0.154 0.000 0.990 129 T CA 0.400 62.534 62.100 0.056 0.000 0.897 129 T CB 0.166 69.024 68.868 -0.016 0.000 1.111 129 T HN 0.319 nan 8.240 nan 0.000 0.529 130 S N 1.303 117.037 115.700 0.057 0.000 3.490 130 S HA -0.168 4.302 4.470 -0.000 0.000 0.301 130 S C -0.060 174.618 174.600 0.129 0.000 1.233 130 S CA 0.677 58.923 58.200 0.077 0.000 0.914 130 S CB -2.015 61.249 63.200 0.107 0.000 1.047 130 S HN 0.853 nan 8.310 nan 0.000 0.602 131 D N 1.181 121.590 120.400 0.015 0.000 2.570 131 D HA -0.002 4.638 4.640 -0.000 0.000 0.243 131 D C 1.268 177.577 176.300 0.016 0.000 1.171 131 D CA 0.325 54.300 54.000 -0.041 0.000 0.879 131 D CB 0.248 40.986 40.800 -0.103 0.000 1.143 131 D HN 0.436 nan 8.370 nan 0.000 0.511 132 N N 2.404 121.144 118.700 0.066 0.000 2.250 132 N HA -0.095 4.645 4.740 -0.000 0.000 0.181 132 N C 1.502 177.061 175.510 0.083 0.000 1.017 132 N CA 0.777 53.890 53.050 0.105 0.000 0.866 132 N CB 0.014 38.584 38.487 0.137 0.000 0.985 132 N HN 0.420 nan 8.380 nan 0.000 0.429 133 T N 1.182 115.761 114.554 0.043 0.000 2.821 133 T HA -0.008 4.342 4.350 -0.000 0.000 0.267 133 T C 1.987 176.701 174.700 0.023 0.000 1.046 133 T CA 1.153 63.276 62.100 0.037 0.000 1.139 133 T CB -0.179 68.699 68.868 0.016 0.000 0.871 133 T HN 0.292 nan 8.240 nan 0.000 0.454 134 A N 1.529 124.340 122.820 -0.015 0.000 1.908 134 A HA 0.073 4.393 4.320 -0.000 0.000 0.218 134 A C 2.633 180.190 177.584 -0.045 0.000 1.181 134 A CA 1.969 53.974 52.037 -0.053 0.000 0.627 134 A CB -1.155 17.782 19.000 -0.105 0.000 0.818 134 A HN 0.507 nan 8.150 nan 0.000 0.445 135 A N 0.256 123.064 122.820 -0.019 0.000 1.865 135 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 135 A C 1.933 179.592 177.584 0.126 0.000 1.191 135 A CA 2.015 54.048 52.037 -0.005 0.000 0.623 135 A CB -0.731 18.330 19.000 0.102 0.000 0.826 135 A HN 0.537 nan 8.150 nan 0.000 0.444 136 N N 0.073 118.908 118.700 0.226 0.000 2.166 136 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 136 N C 1.586 177.222 175.510 0.209 0.000 1.019 136 N CA 1.316 54.549 53.050 0.304 0.000 0.856 136 N CB -0.510 38.093 38.487 0.194 0.000 0.993 136 N HN 0.528 nan 8.380 nan 0.000 0.426 137 L N 0.151 121.435 121.223 0.102 0.000 2.093 137 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 137 L C 2.076 178.978 176.870 0.053 0.000 1.085 137 L CA 0.649 55.526 54.840 0.062 0.000 0.755 137 L CB -0.333 41.737 42.059 0.017 0.000 0.904 137 L HN 0.136 nan 8.230 nan 0.000 0.435 138 L N -1.622 119.608 121.223 0.012 0.000 2.093 138 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 138 L C 2.520 179.408 176.870 0.030 0.000 1.085 138 L CA 1.044 55.864 54.840 -0.034 0.000 0.755 138 L CB -0.465 41.512 42.059 -0.138 0.000 0.904 138 L HN 0.097 nan 8.230 nan 0.000 0.435 139 F N 0.590 120.569 119.950 0.049 0.000 2.120 139 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 139 F C 2.483 178.301 175.800 0.030 0.000 1.095 139 F CA 1.533 59.564 58.000 0.052 0.000 1.249 139 F CB -1.283 37.753 39.000 0.059 0.000 0.995 139 F HN 0.036 nan 8.300 nan 0.000 0.480 140 G N -0.557 108.375 108.800 0.219 0.000 2.418 140 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 140 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 140 G C 1.857 176.810 174.900 0.088 0.000 1.158 140 G CA 1.148 46.320 45.100 0.120 0.000 0.771 140 G HN 0.280 nan 8.290 nan 0.000 0.545 141 V N 0.932 120.890 119.914 0.072 0.000 2.358 141 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 141 V C 3.027 179.152 176.094 0.052 0.000 1.047 141 V CA 1.839 64.166 62.300 0.045 0.000 1.035 141 V CB -0.048 31.788 31.823 0.021 0.000 0.658 141 V HN 0.428 nan 8.190 nan 0.000 0.452 142 V N -2.025 117.931 119.914 0.069 0.000 3.506 142 V HA 0.554 4.674 4.120 -0.000 0.000 0.263 142 V C 1.384 177.534 176.094 0.093 0.000 1.203 142 V CA 0.947 63.288 62.300 0.067 0.000 1.133 142 V CB -0.151 31.701 31.823 0.047 0.000 0.802 142 V HN 0.748 nan 8.190 nan 0.000 0.459 143 G N -1.107 107.760 108.800 0.112 0.000 2.135 143 G HA2 0.293 4.253 3.960 -0.000 0.000 0.183 143 G HA3 0.293 4.253 3.960 -0.000 0.000 0.183 143 G C 1.034 176.012 174.900 0.131 0.000 1.004 143 G CA 0.058 45.219 45.100 0.102 0.000 0.677 143 G HN 2.141 nan 8.290 nan 0.000 0.512 144 G N -0.585 108.346 108.800 0.218 0.000 2.697 144 G HA2 0.018 3.978 3.960 -0.000 0.000 0.240 144 G HA3 0.018 3.978 3.960 -0.000 0.000 0.240 144 G C -0.734 174.309 174.900 0.238 0.000 1.346 144 G CA 0.387 45.605 45.100 0.196 0.000 0.887 144 G HN 0.630 nan 8.290 nan 0.000 0.569 145 P HA -0.015 nan 4.420 nan 0.000 0.216 145 P C -1.188 176.168 177.300 0.093 0.000 1.153 145 P CA 2.630 65.743 63.100 0.022 0.000 0.858 145 P CB -0.493 31.088 31.700 -0.198 0.000 0.789 146 P HA -0.152 nan 4.420 nan 0.000 0.216 146 P C 1.441 178.806 177.300 0.107 0.000 1.150 146 P CA 1.957 65.096 63.100 0.065 0.000 0.837 146 P CB -0.609 31.114 31.700 0.038 0.000 0.786 147 A N -0.762 122.138 122.820 0.133 0.000 1.930 147 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 147 A C 2.286 179.986 177.584 0.195 0.000 1.175 147 A CA 1.598 53.724 52.037 0.149 0.000 0.627 147 A CB -1.626 17.457 19.000 0.139 0.000 0.815 147 A HN 0.022 nan 8.150 nan 0.000 0.443 148 V N -0.332 119.719 119.914 0.230 0.000 2.358 148 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 148 V C 2.717 178.975 176.094 0.274 0.000 1.047 148 V CA 2.388 64.843 62.300 0.259 0.000 1.035 148 V CB -1.237 30.771 31.823 0.308 0.000 0.658 148 V HN 0.585 nan 8.190 nan 0.000 0.452 149 T N 0.590 115.266 114.554 0.202 0.000 2.720 149 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 149 T C 2.080 176.862 174.700 0.136 0.000 1.037 149 T CA 1.734 63.924 62.100 0.150 0.000 1.144 149 T CB -0.444 68.483 68.868 0.098 0.000 0.864 149 T HN 0.573 nan 8.240 nan 0.000 0.444 150 A N 1.020 123.924 122.820 0.139 0.000 1.902 150 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 150 A C 2.023 179.688 177.584 0.134 0.000 1.181 150 A CA 1.500 53.605 52.037 0.114 0.000 0.623 150 A CB -0.989 18.077 19.000 0.109 0.000 0.818 150 A HN 0.522 nan 8.150 nan 0.000 0.443 151 F N 0.594 120.579 119.950 0.059 0.000 2.102 151 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 151 F C 1.860 177.691 175.800 0.052 0.000 1.105 151 F CA 1.799 59.833 58.000 0.056 0.000 1.239 151 F CB -0.294 38.745 39.000 0.065 0.000 0.991 151 F HN 0.149 nan 8.300 nan 0.000 0.474 152 L N 0.114 121.391 121.223 0.090 0.000 2.017 152 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 152 L C 2.723 179.534 176.870 -0.097 0.000 1.073 152 L CA 1.659 56.483 54.840 -0.025 0.000 0.745 152 L CB -0.695 41.436 42.059 0.120 0.000 0.894 152 L HN 0.049 nan 8.230 nan 0.000 0.432 153 R N -0.172 120.308 120.500 -0.033 0.000 2.083 153 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 153 R C 2.386 178.637 176.300 -0.080 0.000 1.137 153 R CA 1.429 57.506 56.100 -0.039 0.000 0.951 153 R CB -0.574 29.723 30.300 -0.005 0.000 0.851 153 R HN 0.370 nan 8.270 nan 0.000 0.434 154 A N 0.941 123.697 122.820 -0.106 0.000 2.019 154 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 154 A C 2.127 179.603 177.584 -0.181 0.000 1.164 154 A CA 1.781 53.747 52.037 -0.118 0.000 0.644 154 A CB -0.435 18.511 19.000 -0.091 0.000 0.805 154 A HN 0.448 nan 8.150 nan 0.000 0.449 155 S N -2.022 113.496 115.700 -0.302 0.000 2.522 155 S HA 0.349 4.819 4.470 -0.000 0.000 0.227 155 S C 1.350 175.853 174.600 -0.162 0.000 0.986 155 S CA 1.181 59.201 58.200 -0.300 0.000 0.929 155 S CB -0.174 62.730 63.200 -0.494 0.000 0.769 155 S HN 1.890 nan 8.310 nan 0.000 0.529 156 G N 0.572 109.299 108.800 -0.120 0.000 2.154 156 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.186 156 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.186 156 G C -0.474 174.395 174.900 -0.052 0.000 1.000 156 G CA -0.021 45.036 45.100 -0.072 0.000 0.664 156 G HN 0.588 nan 8.290 nan 0.000 0.513 157 D N 1.353 121.720 120.400 -0.055 0.000 2.427 157 D HA 0.532 5.172 4.640 -0.000 0.000 0.226 157 D C 1.520 177.814 176.300 -0.011 0.000 1.076 157 D CA 0.355 54.340 54.000 -0.024 0.000 0.849 157 D CB 0.906 41.700 40.800 -0.010 0.000 1.052 157 D HN 0.208 nan 8.370 nan 0.000 0.515 158 T N 0.163 114.714 114.554 -0.006 0.000 3.145 158 T HA 0.155 4.505 4.350 -0.000 0.000 0.255 158 T C 1.223 175.928 174.700 0.008 0.000 1.039 158 T CA -0.064 62.036 62.100 0.000 0.000 0.928 158 T CB 0.287 69.153 68.868 -0.004 0.000 1.029 158 T HN 0.134 nan 8.240 nan 0.000 0.554 159 V N 0.368 120.290 119.914 0.012 0.000 2.840 159 V HA 0.210 4.330 4.120 -0.000 0.000 0.234 159 V C 1.233 177.343 176.094 0.026 0.000 1.159 159 V CA 0.160 62.469 62.300 0.015 0.000 1.194 159 V CB -0.063 31.765 31.823 0.009 0.000 0.971 159 V HN 0.400 nan 8.190 nan 0.000 0.494 160 S N 2.556 118.278 115.700 0.036 0.000 2.560 160 S HA 0.408 4.878 4.470 -0.000 0.000 0.284 160 S C -0.007 174.636 174.600 0.072 0.000 1.327 160 S CA -0.071 58.164 58.200 0.059 0.000 1.055 160 S CB 0.060 63.311 63.200 0.085 0.000 0.868 160 S HN 0.654 nan 8.310 nan 0.000 0.506 161 R N 0.012 120.559 120.500 0.078 0.000 2.566 161 R HA 0.616 4.956 4.340 -0.000 0.000 0.271 161 R C -1.357 174.986 176.300 0.071 0.000 1.071 161 R CA -0.657 55.487 56.100 0.073 0.000 0.915 161 R CB 1.335 31.662 30.300 0.045 0.000 1.228 161 R HN 0.448 nan 8.270 nan 0.000 0.449 162 S N 0.668 116.416 115.700 0.080 0.000 2.451 162 S HA 0.329 4.799 4.470 -0.000 0.000 0.301 162 S C -0.531 174.061 174.600 -0.013 0.000 1.116 162 S CA -0.498 57.728 58.200 0.044 0.000 1.093 162 S CB 1.105 64.398 63.200 0.155 0.000 1.017 162 S HN 0.754 nan 8.310 nan 0.000 0.482 163 D N 2.982 123.330 120.400 -0.088 0.000 2.318 163 D HA 0.198 4.838 4.640 -0.000 0.000 0.294 163 D C 0.285 176.479 176.300 -0.176 0.000 1.091 163 D CA 0.132 54.070 54.000 -0.103 0.000 0.883 163 D CB 0.706 41.467 40.800 -0.064 0.000 1.545 163 D HN 0.461 nan 8.370 nan 0.000 0.513 164 R N 0.035 120.396 120.500 -0.231 0.000 2.930 164 R HA 0.607 4.947 4.340 -0.000 0.000 0.257 164 R C -0.933 175.119 176.300 -0.412 0.000 1.107 164 R CA -0.738 55.206 56.100 -0.261 0.000 0.999 164 R CB 1.826 32.035 30.300 -0.150 0.000 1.209 164 R HN -0.168 nan 8.270 nan 0.000 0.486 165 L N 0.628 121.648 121.223 -0.340 0.000 2.492 165 L HA 0.307 4.647 4.340 -0.000 0.000 0.263 165 L C 0.021 176.866 176.870 -0.041 0.000 1.062 165 L CA -0.348 54.325 54.840 -0.279 0.000 0.817 165 L CB 0.785 42.704 42.059 -0.234 0.000 1.441 165 L HN 0.390 nan 8.230 nan 0.000 0.493 166 E N 2.004 122.268 120.200 0.106 0.000 2.338 166 E HA 0.153 4.503 4.350 -0.000 0.000 0.272 166 E C -1.827 174.815 176.600 0.069 0.000 1.029 166 E CA -1.257 55.219 56.400 0.126 0.000 0.872 166 E CB 0.700 30.518 29.700 0.196 0.000 1.015 166 E HN 0.331 nan 8.360 nan 0.000 0.417 167 P HA 0.117 nan 4.420 nan 0.000 0.267 167 P C 0.466 177.793 177.300 0.046 0.000 1.289 167 P CA 0.109 63.249 63.100 0.067 0.000 0.866 167 P CB 0.721 32.456 31.700 0.058 0.000 1.309 168 E N 0.944 121.154 120.200 0.016 0.000 2.204 168 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 168 E C 1.929 178.530 176.600 0.002 0.000 0.990 168 E CA 0.877 57.278 56.400 0.002 0.000 0.821 168 E CB -0.696 28.990 29.700 -0.023 0.000 0.750 168 E HN 0.375 nan 8.360 nan 0.000 0.477 169 L N -0.612 120.602 121.223 -0.015 0.000 2.353 169 L HA -0.075 4.265 4.340 -0.000 0.000 0.220 169 L C 1.172 178.070 176.870 0.046 0.000 1.133 169 L CA 1.601 56.423 54.840 -0.030 0.000 0.798 169 L CB -0.947 41.032 42.059 -0.134 0.000 0.922 169 L HN -0.107 nan 8.230 nan 0.000 0.445 170 N N -0.544 118.204 118.700 0.080 0.000 2.515 170 N HA 0.006 4.746 4.740 -0.000 0.000 0.185 170 N C 0.260 175.849 175.510 0.132 0.000 1.109 170 N CA 0.337 53.459 53.050 0.120 0.000 0.903 170 N CB -0.015 38.542 38.487 0.118 0.000 0.969 170 N HN 0.288 nan 8.380 nan 0.000 0.450 171 S N 0.604 116.367 115.700 0.105 0.000 2.549 171 S HA 0.211 4.681 4.470 -0.000 0.000 0.279 171 S C -0.640 174.069 174.600 0.181 0.000 1.321 171 S CA -0.199 58.068 58.200 0.111 0.000 1.054 171 S CB 0.365 63.596 63.200 0.051 0.000 0.899 171 S HN 0.216 nan 8.310 nan 0.000 0.497 172 F N 1.693 121.656 119.950 0.022 0.000 2.569 172 F HA 0.672 5.199 4.527 -0.000 0.000 0.312 172 F C -0.722 175.079 175.800 0.002 0.000 1.109 172 F CA -0.676 57.333 58.000 0.016 0.000 0.919 172 F CB 1.153 40.174 39.000 0.035 0.000 1.211 172 F HN 0.603 nan 8.300 nan 0.000 0.446 173 A N 5.645 127.898 122.820 -0.945 0.000 2.455 173 A HA 0.510 4.830 4.320 -0.000 0.000 0.300 173 A C -1.214 175.697 177.584 -1.121 0.000 1.040 173 A CA -0.987 50.588 52.037 -0.770 0.000 0.697 173 A CB 1.360 20.147 19.000 -0.354 0.000 1.265 173 A HN 0.824 nan 8.150 nan 0.000 0.407 174 K N 0.952 120.933 120.400 -0.698 0.000 2.489 174 K HA 0.338 4.658 4.320 -0.000 0.000 0.278 174 K C 1.248 177.671 176.600 -0.294 0.000 1.000 174 K CA 1.681 57.726 56.287 -0.405 0.000 1.012 174 K CB 0.072 32.497 32.500 -0.126 0.000 0.903 174 K HN 1.951 nan 8.250 nan 0.000 0.485 175 G N 2.930 111.600 108.800 -0.217 0.000 2.199 175 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 175 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 175 G C -0.319 174.491 174.900 -0.151 0.000 0.982 175 G CA 0.333 45.347 45.100 -0.144 0.000 0.632 175 G HN 0.748 nan 8.290 nan 0.000 0.529 176 D N 0.828 121.088 120.400 -0.232 0.000 2.427 176 D HA 0.518 5.158 4.640 -0.000 0.000 0.226 176 D C -0.927 175.294 176.300 -0.133 0.000 1.076 176 D CA -2.014 51.878 54.000 -0.180 0.000 0.849 176 D CB 1.662 42.328 40.800 -0.223 0.000 1.052 176 D HN 0.143 nan 8.370 nan 0.000 0.515 177 P HA 0.075 nan 4.420 nan 0.000 0.249 177 P C 0.098 177.413 177.300 0.024 0.000 1.229 177 P CA -0.145 62.957 63.100 0.003 0.000 0.788 177 P CB 0.282 31.982 31.700 -0.001 0.000 1.072 178 R N 1.889 122.390 120.500 0.000 0.000 2.538 178 R HA 0.007 4.347 4.340 -0.000 0.000 0.282 178 R C 0.321 176.647 176.300 0.042 0.000 1.009 178 R CA 0.305 56.408 56.100 0.005 0.000 1.063 178 R CB -0.418 29.869 30.300 -0.021 0.000 0.945 178 R HN 0.149 nan 8.270 nan 0.000 0.414 179 D N 0.290 120.707 120.400 0.029 0.000 2.837 179 D HA -0.159 4.481 4.640 -0.000 0.000 0.230 179 D C -0.017 176.342 176.300 0.098 0.000 1.152 179 D CA 1.735 55.759 54.000 0.040 0.000 0.736 179 D CB -1.049 39.755 40.800 0.006 0.000 1.084 179 D HN 0.731 nan 8.370 nan 0.000 0.429 180 T N -3.620 110.991 114.554 0.096 0.000 2.948 180 T HA 0.699 5.049 4.350 -0.000 0.000 0.285 180 T C 0.208 174.931 174.700 0.039 0.000 1.019 180 T CA -0.388 61.769 62.100 0.094 0.000 1.013 180 T CB 3.317 72.268 68.868 0.138 0.000 1.117 180 T HN 0.049 nan 8.240 nan 0.000 0.533 181 T N -0.245 114.284 114.554 -0.042 0.000 2.681 181 T HA 0.731 5.081 4.350 -0.000 0.000 0.296 181 T C -1.009 173.618 174.700 -0.122 0.000 1.157 181 T CA -0.296 61.757 62.100 -0.078 0.000 1.025 181 T CB 1.416 70.227 68.868 -0.096 0.000 1.441 181 T HN 1.213 nan 8.240 nan 0.000 0.504 182 T N -0.077 114.420 114.554 -0.095 0.000 2.924 182 T HA 0.600 4.950 4.350 -0.000 0.000 0.291 182 T C -2.245 172.394 174.700 -0.102 0.000 1.045 182 T CA -1.814 60.257 62.100 -0.050 0.000 1.015 182 T CB 1.438 70.316 68.868 0.017 0.000 1.103 182 T HN 0.278 nan 8.240 nan 0.000 0.496 183 P HA -0.036 nan 4.420 nan 0.000 0.216 183 P C 1.562 178.875 177.300 0.021 0.000 1.150 183 P CA 1.454 64.557 63.100 0.004 0.000 0.837 183 P CB -0.185 31.510 31.700 -0.008 0.000 0.786 184 A N -0.153 122.675 122.820 0.014 0.000 1.897 184 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 184 A C 2.315 179.904 177.584 0.009 0.000 1.181 184 A CA 1.869 53.913 52.037 0.013 0.000 0.620 184 A CB -1.534 17.475 19.000 0.015 0.000 0.821 184 A HN 0.182 nan 8.150 nan 0.000 0.443 185 A N -0.987 121.837 122.820 0.007 0.000 1.898 185 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 185 A C 2.168 179.765 177.584 0.021 0.000 1.181 185 A CA 2.213 54.255 52.037 0.009 0.000 0.620 185 A CB -0.481 18.523 19.000 0.006 0.000 0.819 185 A HN 0.523 nan 8.150 nan 0.000 0.442 186 M N 0.263 119.882 119.600 0.033 0.000 2.175 186 M HA 0.027 4.507 4.480 -0.000 0.000 0.264 186 M C 2.094 178.427 176.300 0.055 0.000 1.063 186 M CA 1.502 56.844 55.300 0.071 0.000 1.119 186 M CB -0.695 31.989 32.600 0.141 0.000 1.377 186 M HN 0.371 nan 8.290 nan 0.000 0.415 187 A N -0.275 122.566 122.820 0.036 0.000 1.902 187 A HA 0.046 4.366 4.320 -0.000 0.000 0.217 187 A C 2.379 179.957 177.584 -0.010 0.000 1.181 187 A CA 2.041 54.081 52.037 0.005 0.000 0.623 187 A CB -1.437 17.561 19.000 -0.003 0.000 0.818 187 A HN 0.617 nan 8.150 nan 0.000 0.443 188 A N -1.168 121.648 122.820 -0.007 0.000 1.902 188 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 188 A C 2.304 179.882 177.584 -0.010 0.000 1.181 188 A CA 2.316 54.343 52.037 -0.017 0.000 0.623 188 A CB -1.229 17.762 19.000 -0.015 0.000 0.818 188 A HN 0.424 nan 8.150 nan 0.000 0.443 189 T N 0.284 114.844 114.554 0.010 0.000 2.777 189 T HA -0.043 4.307 4.350 -0.000 0.000 0.266 189 T C 1.800 176.525 174.700 0.041 0.000 1.040 189 T CA 1.290 63.407 62.100 0.027 0.000 1.141 189 T CB -0.344 68.556 68.868 0.053 0.000 0.868 189 T HN 0.360 nan 8.240 nan 0.000 0.444 190 L N 0.854 122.097 121.223 0.033 0.000 2.042 190 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 190 L C 2.902 179.768 176.870 -0.006 0.000 1.076 190 L CA 1.510 56.363 54.840 0.022 0.000 0.749 190 L CB -0.511 41.542 42.059 -0.009 0.000 0.893 190 L HN 0.360 nan 8.230 nan 0.000 0.432 191 Q N 0.191 119.972 119.800 -0.032 0.000 2.020 191 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 191 Q C 2.367 178.357 176.000 -0.017 0.000 0.982 191 Q CA 1.618 57.392 55.803 -0.049 0.000 0.838 191 Q CB 0.027 28.724 28.738 -0.067 0.000 0.899 191 Q HN 0.396 nan 8.270 nan 0.000 0.423 192 R N -0.555 119.939 120.500 -0.009 0.000 2.096 192 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 192 R C 2.246 178.563 176.300 0.028 0.000 1.127 192 R CA 1.498 57.596 56.100 -0.003 0.000 0.968 192 R CB -0.047 30.239 30.300 -0.023 0.000 0.861 192 R HN 0.205 nan 8.270 nan 0.000 0.440 193 V N -0.266 119.684 119.914 0.061 0.000 2.575 193 V HA -0.080 4.040 4.120 -0.000 0.000 0.242 193 V C 2.086 178.249 176.094 0.115 0.000 1.045 193 V CA 0.987 63.362 62.300 0.124 0.000 1.065 193 V CB 0.233 32.184 31.823 0.213 0.000 0.717 193 V HN 0.049 nan 8.190 nan 0.000 0.467 194 V N -0.294 119.679 119.914 0.098 0.000 2.788 194 V HA 0.022 4.142 4.120 -0.000 0.000 0.251 194 V C 1.838 178.017 176.094 0.141 0.000 1.068 194 V CA 1.427 63.801 62.300 0.124 0.000 1.090 194 V CB -0.140 31.758 31.823 0.125 0.000 0.710 194 V HN 0.415 nan 8.190 nan 0.000 0.467 195 L N -1.164 120.109 121.223 0.084 0.000 2.642 195 L HA 0.437 4.777 4.340 -0.000 0.000 0.233 195 L C 1.586 178.491 176.870 0.058 0.000 1.077 195 L CA 0.552 55.445 54.840 0.088 0.000 0.879 195 L CB -0.146 41.926 42.059 0.022 0.000 1.151 195 L HN 0.374 nan 8.230 nan 0.000 0.495 196 G N -0.116 108.707 108.800 0.039 0.000 2.630 196 G HA2 0.197 4.156 3.960 -0.000 0.000 0.223 196 G HA3 0.197 4.156 3.960 -0.000 0.000 0.223 196 G C 0.188 175.106 174.900 0.030 0.000 1.434 196 G CA -0.219 44.895 45.100 0.023 0.000 1.057 196 G HN 0.148 nan 8.290 nan 0.000 0.570 197 E N -0.879 119.332 120.200 0.018 0.000 2.558 197 E HA 0.176 4.526 4.350 -0.000 0.000 0.205 197 E C 2.003 178.617 176.600 0.022 0.000 1.006 197 E CA -0.266 56.146 56.400 0.019 0.000 0.961 197 E CB 1.071 30.776 29.700 0.010 0.000 1.044 197 E HN 0.144 nan 8.360 nan 0.000 0.465 198 V N 0.946 120.875 119.914 0.026 0.000 2.343 198 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 198 V C 1.150 177.296 176.094 0.087 0.000 1.051 198 V CA 1.366 63.683 62.300 0.028 0.000 1.036 198 V CB -0.210 31.615 31.823 0.005 0.000 0.654 198 V HN 0.256 nan 8.190 nan 0.000 0.451 199 L N -0.663 120.622 121.223 0.103 0.000 2.332 199 L HA 0.396 4.736 4.340 -0.000 0.000 0.269 199 L C 0.158 177.060 176.870 0.054 0.000 1.016 199 L CA -0.618 54.282 54.840 0.100 0.000 0.809 199 L CB 1.111 43.230 42.059 0.100 0.000 1.280 199 L HN 0.133 nan 8.230 nan 0.000 0.447 200 Q N 1.226 121.049 119.800 0.039 0.000 2.421 200 Q HA 0.051 4.391 4.340 -0.000 0.000 0.255 200 Q C -1.619 174.385 176.000 0.007 0.000 1.013 200 Q CA -1.348 54.466 55.803 0.019 0.000 0.895 200 Q CB 0.578 29.323 28.738 0.012 0.000 1.271 200 Q HN 0.308 nan 8.270 nan 0.000 0.460 201 P HA -0.274 nan 4.420 nan 0.000 0.216 201 P C 0.650 177.931 177.300 -0.031 0.000 1.157 201 P CA 1.978 65.074 63.100 -0.007 0.000 0.880 201 P CB 0.086 31.782 31.700 -0.006 0.000 0.791 202 A N -1.048 121.749 122.820 -0.038 0.000 1.972 202 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 202 A C 2.330 179.856 177.584 -0.097 0.000 1.169 202 A CA 2.078 54.075 52.037 -0.066 0.000 0.635 202 A CB -1.433 17.535 19.000 -0.054 0.000 0.810 202 A HN 0.133 nan 8.150 nan 0.000 0.446 203 S N -0.700 114.958 115.700 -0.071 0.000 2.355 203 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 203 S C 2.120 176.655 174.600 -0.109 0.000 1.031 203 S CA 1.302 59.449 58.200 -0.090 0.000 0.993 203 S CB -0.355 62.828 63.200 -0.030 0.000 0.859 203 S HN 0.766 nan 8.310 nan 0.000 0.453 204 R N 1.350 121.822 120.500 -0.047 0.000 2.096 204 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 204 R C 2.068 178.331 176.300 -0.062 0.000 1.127 204 R CA 1.648 57.737 56.100 -0.019 0.000 0.968 204 R CB -0.323 29.997 30.300 0.033 0.000 0.861 204 R HN 0.416 nan 8.270 nan 0.000 0.440 205 Q N 0.089 119.830 119.800 -0.098 0.000 2.119 205 Q HA -0.219 4.121 4.340 -0.000 0.000 0.201 205 Q C 2.131 177.975 176.000 -0.260 0.000 0.972 205 Q CA 1.778 57.495 55.803 -0.144 0.000 0.847 205 Q CB -0.055 28.605 28.738 -0.130 0.000 0.903 205 Q HN 0.327 nan 8.270 nan 0.000 0.433 206 Q N 0.774 120.358 119.800 -0.360 0.000 2.084 206 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 206 Q C 1.809 177.244 176.000 -0.943 0.000 0.978 206 Q CA 1.180 56.574 55.803 -0.682 0.000 0.844 206 Q CB -0.272 28.021 28.738 -0.741 0.000 0.898 206 Q HN 0.360 nan 8.270 nan 0.000 0.426 207 L N 0.085 120.970 121.223 -0.562 0.000 2.056 207 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 207 L C 2.097 178.933 176.870 -0.057 0.000 1.078 207 L CA 2.202 56.891 54.840 -0.252 0.000 0.749 207 L CB -1.173 40.864 42.059 -0.037 0.000 0.901 207 L HN 0.246 nan 8.230 nan 0.000 0.433 208 A N -0.700 122.096 122.820 -0.041 0.000 1.908 208 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 208 A C 1.972 179.536 177.584 -0.034 0.000 1.181 208 A CA 1.940 54.023 52.037 0.078 0.000 0.627 208 A CB -0.874 18.154 19.000 0.046 0.000 0.818 208 A HN 0.536 nan 8.150 nan 0.000 0.445 209 D N -1.051 119.244 120.400 -0.176 0.000 2.117 209 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 209 D C 1.721 178.042 176.300 0.034 0.000 0.987 209 D CA 0.935 54.849 54.000 -0.144 0.000 0.829 209 D CB -0.344 40.321 40.800 -0.225 0.000 0.961 209 D HN 0.663 nan 8.370 nan 0.000 0.460 210 W N 1.103 122.397 121.300 -0.011 0.000 2.355 210 W HA -0.014 4.646 4.660 -0.000 0.000 0.309 210 W C 2.349 178.874 176.519 0.010 0.000 1.206 210 W CA 0.262 57.602 57.345 -0.008 0.000 1.284 210 W CB -1.217 28.231 29.460 -0.019 0.000 1.145 210 W HN 0.054 nan 8.180 nan 0.000 0.502 211 L N -0.377 121.004 121.223 0.263 0.000 2.083 211 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 211 L C 2.299 179.271 176.870 0.170 0.000 1.083 211 L CA 1.153 56.110 54.840 0.196 0.000 0.752 211 L CB -0.876 41.312 42.059 0.215 0.000 0.899 211 L HN -0.139 nan 8.230 nan 0.000 0.433 212 I N -0.289 120.371 120.570 0.150 0.000 2.394 212 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 212 I C 1.209 177.379 176.117 0.088 0.000 1.136 212 I CA 1.038 62.403 61.300 0.108 0.000 1.425 212 I CB -0.204 37.797 38.000 0.002 0.000 1.079 212 I HN 0.217 nan 8.210 nan 0.000 0.425 213 D N 0.620 121.080 120.400 0.100 0.000 2.319 213 D HA 0.001 4.641 4.640 -0.000 0.000 0.230 213 D C 0.374 176.720 176.300 0.077 0.000 1.094 213 D CA 0.096 54.148 54.000 0.087 0.000 0.856 213 D CB -0.618 40.249 40.800 0.111 0.000 0.915 213 D HN 0.196 nan 8.370 nan 0.000 0.517 214 N N 1.171 119.918 118.700 0.079 0.000 2.407 214 N HA -0.088 4.652 4.740 -0.000 0.000 0.250 214 N C 0.705 176.240 175.510 0.042 0.000 1.236 214 N CA 0.633 53.716 53.050 0.055 0.000 0.879 214 N CB 0.666 39.183 38.487 0.049 0.000 1.088 214 N HN 0.001 nan 8.380 nan 0.000 0.450 215 E N 0.187 120.408 120.200 0.034 0.000 2.489 215 E HA -0.003 4.347 4.350 -0.000 0.000 0.204 215 E C 0.641 177.262 176.600 0.034 0.000 1.006 215 E CA 0.442 56.863 56.400 0.034 0.000 0.936 215 E CB 0.312 30.033 29.700 0.035 0.000 1.002 215 E HN 0.820 nan 8.360 nan 0.000 0.488 216 T N -2.774 111.798 114.554 0.031 0.000 3.086 216 T HA 0.119 4.469 4.350 -0.000 0.000 0.250 216 T C 1.456 176.156 174.700 0.001 0.000 1.074 216 T CA 0.298 62.412 62.100 0.025 0.000 0.988 216 T CB 0.625 69.509 68.868 0.027 0.000 0.988 216 T HN 0.083 nan 8.240 nan 0.000 0.530 217 G N 0.448 109.246 108.800 -0.004 0.000 3.575 217 G HA2 0.218 4.178 3.960 -0.000 0.000 0.273 217 G HA3 0.218 4.178 3.960 -0.000 0.000 0.273 217 G C 0.563 175.450 174.900 -0.022 0.000 1.053 217 G CA -0.266 44.819 45.100 -0.025 0.000 0.803 217 G HN 0.288 nan 8.290 nan 0.000 0.528 218 D N 1.296 121.691 120.400 -0.008 0.000 2.264 218 D HA -0.022 4.618 4.640 -0.000 0.000 0.208 218 D C 2.381 178.671 176.300 -0.017 0.000 0.966 218 D CA 1.045 55.043 54.000 -0.004 0.000 0.864 218 D CB 0.245 41.048 40.800 0.006 0.000 0.933 218 D HN 0.361 nan 8.370 nan 0.000 0.499 219 A N -0.725 122.075 122.820 -0.034 0.000 2.308 219 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 219 A C 1.508 179.049 177.584 -0.071 0.000 1.216 219 A CA -0.129 51.878 52.037 -0.049 0.000 0.864 219 A CB 0.026 18.990 19.000 -0.060 0.000 0.902 219 A HN 0.210 nan 8.150 nan 0.000 0.499 220 C N -1.802 117.454 119.300 -0.074 0.000 2.033 220 C HA 0.340 4.800 4.460 -0.000 0.000 0.096 220 C C 2.238 177.180 174.990 -0.079 0.000 2.772 220 C CA -0.112 58.849 59.018 -0.095 0.000 1.919 220 C CB -0.936 26.735 27.740 -0.116 0.000 2.721 220 C HN 0.525 nan 8.230 nan 0.000 0.300 221 L N 0.647 121.815 121.223 -0.091 0.000 2.043 221 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 221 L C 2.793 179.632 176.870 -0.051 0.000 1.075 221 L CA 1.692 56.482 54.840 -0.084 0.000 0.752 221 L CB -0.734 41.259 42.059 -0.109 0.000 0.891 221 L HN 0.523 nan 8.230 nan 0.000 0.432 222 R N -0.163 120.318 120.500 -0.032 0.000 2.105 222 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 222 R C 2.344 178.649 176.300 0.008 0.000 1.135 222 R CA 1.354 57.455 56.100 0.002 0.000 0.967 222 R CB -0.496 29.812 30.300 0.014 0.000 0.861 222 R HN 0.394 nan 8.270 nan 0.000 0.442 223 A N 0.118 122.932 122.820 -0.010 0.000 2.121 223 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 223 A C 1.978 179.560 177.584 -0.003 0.000 1.154 223 A CA 1.497 53.530 52.037 -0.007 0.000 0.679 223 A CB -0.279 18.709 19.000 -0.020 0.000 0.795 223 A HN 0.458 nan 8.150 nan 0.000 0.458 224 G N -1.288 107.507 108.800 -0.007 0.000 3.126 224 G HA2 0.440 4.400 3.960 -0.000 0.000 0.224 224 G HA3 0.440 4.400 3.960 -0.000 0.000 0.224 224 G C 0.207 175.120 174.900 0.020 0.000 1.142 224 G CA -0.230 44.869 45.100 -0.002 0.000 0.759 224 G HN 0.324 nan 8.290 nan 0.000 0.550 225 L N 1.281 122.530 121.223 0.044 0.000 2.307 225 L HA 0.604 4.944 4.340 -0.000 0.000 0.284 225 L C 1.011 177.985 176.870 0.173 0.000 1.023 225 L CA -1.029 53.882 54.840 0.118 0.000 0.810 225 L CB 1.895 44.005 42.059 0.086 0.000 1.231 225 L HN 0.088 nan 8.230 nan 0.000 0.423 226 G N 1.187 110.124 108.800 0.227 0.000 2.616 226 G HA2 0.155 4.115 3.960 -0.000 0.000 0.268 226 G HA3 0.155 4.115 3.960 -0.000 0.000 0.268 226 G C 0.475 175.433 174.900 0.097 0.000 1.213 226 G CA -0.456 44.715 45.100 0.118 0.000 0.926 226 G HN 0.715 nan 8.290 nan 0.000 0.523 227 K N -0.349 120.059 120.400 0.013 0.000 2.442 227 K HA -0.081 4.239 4.320 -0.000 0.000 0.198 227 K C 2.467 179.021 176.600 -0.077 0.000 1.042 227 K CA 0.731 57.015 56.287 -0.004 0.000 0.958 227 K CB 0.019 32.511 32.500 -0.013 0.000 0.766 227 K HN 0.600 nan 8.250 nan 0.000 0.474 228 R N -0.263 120.098 120.500 -0.232 0.000 2.285 228 R HA -0.087 4.253 4.340 -0.000 0.000 0.213 228 R C -0.204 175.784 176.300 -0.521 0.000 1.068 228 R CA 0.463 56.297 56.100 -0.443 0.000 1.004 228 R CB -0.155 29.744 30.300 -0.668 0.000 0.873 228 R HN 0.063 nan 8.270 nan 0.000 0.467 229 W N 1.522 122.847 121.300 0.041 0.000 2.478 229 W HA 0.419 5.079 4.660 -0.000 0.000 0.318 229 W C 0.035 176.617 176.519 0.105 0.000 1.062 229 W CA -1.430 55.962 57.345 0.079 0.000 1.210 229 W CB 1.144 30.634 29.460 0.050 0.000 1.325 229 W HN -0.147 nan 8.180 nan 0.000 0.496 230 R N 2.685 123.446 120.500 0.435 0.000 2.221 230 R HA 0.506 4.846 4.340 -0.000 0.000 0.327 230 R C -1.261 175.321 176.300 0.469 0.000 1.033 230 R CA -0.299 56.008 56.100 0.345 0.000 0.887 230 R CB 0.731 31.190 30.300 0.265 0.000 1.057 230 R HN 0.445 nan 8.270 nan 0.000 0.455 231 V N 3.656 123.770 119.914 0.334 0.000 2.459 231 V HA 0.529 4.649 4.120 -0.000 0.000 0.295 231 V C 0.439 176.711 176.094 0.297 0.000 1.029 231 V CA -0.724 61.751 62.300 0.291 0.000 0.874 231 V CB 1.818 33.736 31.823 0.158 0.000 0.985 231 V HN 0.938 nan 8.190 nan 0.000 0.438 232 G N 3.424 112.448 108.800 0.373 0.000 2.416 232 G HA2 0.724 4.684 3.960 -0.000 0.000 0.324 232 G HA3 0.724 4.684 3.960 -0.000 0.000 0.324 232 G C -1.249 173.738 174.900 0.145 0.000 1.194 232 G CA -0.291 44.995 45.100 0.310 0.000 0.922 232 G HN 0.768 nan 8.290 nan 0.000 0.467 233 D N 0.212 120.669 120.400 0.095 0.000 2.599 233 D HA 0.556 5.196 4.640 -0.000 0.000 0.252 233 D C -1.362 174.949 176.300 0.018 0.000 1.232 233 D CA -0.877 53.140 54.000 0.028 0.000 0.819 233 D CB 2.604 43.399 40.800 -0.009 0.000 1.401 233 D HN 0.309 nan 8.370 nan 0.000 0.429 234 K N 0.532 120.920 120.400 -0.019 0.000 2.541 234 K HA 0.406 4.726 4.320 -0.000 0.000 0.250 234 K C -0.739 175.822 176.600 -0.066 0.000 0.950 234 K CA -0.338 55.930 56.287 -0.032 0.000 0.805 234 K CB 1.563 34.045 32.500 -0.030 0.000 1.166 234 K HN 0.597 nan 8.250 nan 0.000 0.430 235 T N -0.082 114.437 114.554 -0.059 0.000 2.847 235 T HA 0.845 5.195 4.350 -0.000 0.000 0.279 235 T C 0.368 175.038 174.700 -0.049 0.000 0.984 235 T CA -0.527 61.528 62.100 -0.076 0.000 0.988 235 T CB 1.511 70.344 68.868 -0.058 0.000 1.040 235 T HN 0.606 nan 8.240 nan 0.000 0.528 236 G N -0.428 108.345 108.800 -0.045 0.000 2.720 236 G HA2 0.612 4.572 3.960 -0.000 0.000 0.295 236 G HA3 0.612 4.572 3.960 -0.000 0.000 0.295 236 G C -1.059 173.867 174.900 0.042 0.000 1.437 236 G CA -0.462 44.653 45.100 0.024 0.000 0.886 236 G HN 1.392 nan 8.290 nan 0.000 0.509 237 S N -0.184 115.570 115.700 0.091 0.000 2.587 237 S HA 0.799 5.269 4.470 -0.000 0.000 0.269 237 S C -0.965 173.705 174.600 0.118 0.000 1.154 237 S CA -0.830 57.445 58.200 0.125 0.000 0.824 237 S CB 2.168 65.503 63.200 0.225 0.000 1.118 237 S HN 1.514 nan 8.310 nan 0.000 0.462 241 E N 1.095 121.335 120.200 0.067 0.000 2.205 241 E HA 0.280 4.630 4.350 -0.000 0.000 0.219 241 E C 1.110 177.761 176.600 0.086 0.000 0.948 241 E CA 1.190 57.635 56.400 0.075 0.000 0.993 241 E CB 0.174 29.930 29.700 0.093 0.000 1.441 241 E HN 0.237 nan 8.360 nan 0.000 0.511 242 D N -1.007 119.453 120.400 0.100 0.000 2.563 242 D HA 0.294 4.934 4.640 -0.000 0.000 0.256 242 D C -0.562 175.796 176.300 0.097 0.000 1.400 242 D CA -0.271 53.787 54.000 0.098 0.000 0.800 242 D CB -0.026 40.828 40.800 0.089 0.000 1.145 242 D HN 0.187 nan 8.370 nan 0.000 0.501 243 A N 0.647 123.529 122.820 0.102 0.000 2.301 243 A HA 0.785 5.105 4.320 -0.000 0.000 0.312 243 A C -0.234 177.400 177.584 0.083 0.000 1.182 243 A CA -0.666 51.424 52.037 0.089 0.000 0.826 243 A CB 0.723 19.775 19.000 0.086 0.000 1.134 243 A HN 0.159 nan 8.150 nan 0.000 0.501 244 R N 2.243 122.760 120.500 0.029 0.000 2.510 244 R HA 0.416 4.756 4.340 -0.000 0.000 0.287 244 R C -1.638 174.592 176.300 -0.116 0.000 1.084 244 R CA -0.446 55.635 56.100 -0.031 0.000 0.934 244 R CB 1.149 31.393 30.300 -0.092 0.000 1.201 244 R HN 0.883 nan 8.270 nan 0.000 0.431 245 N N 1.817 120.418 118.700 -0.165 0.000 2.321 245 N HA 0.409 5.149 4.740 -0.000 0.000 0.290 245 N C -1.814 173.489 175.510 -0.346 0.000 1.212 245 N CA -0.678 52.151 53.050 -0.368 0.000 0.767 245 N CB 2.102 40.301 38.487 -0.479 0.000 1.494 245 N HN 0.534 nan 8.380 nan 0.000 0.479 246 D N 0.482 120.612 120.400 -0.451 0.000 2.937 246 D HA 0.416 5.056 4.640 -0.000 0.000 0.215 246 D C -1.185 174.913 176.300 -0.336 0.000 1.274 246 D CA -0.471 53.346 54.000 -0.305 0.000 0.869 246 D CB 1.213 41.882 40.800 -0.218 0.000 1.675 246 D HN 0.505 nan 8.370 nan 0.000 0.538 247 I N 0.043 120.472 120.570 -0.234 0.000 2.509 247 I HA 0.996 5.166 4.170 -0.000 0.000 0.293 247 I C -0.991 175.062 176.117 -0.107 0.000 1.020 247 I CA -0.871 60.327 61.300 -0.171 0.000 1.088 247 I CB 2.043 39.982 38.000 -0.102 0.000 1.267 247 I HN 0.413 nan 8.210 nan 0.000 0.430 248 A N 4.915 127.669 122.820 -0.110 0.000 2.539 248 A HA 0.823 5.143 4.320 -0.000 0.000 0.296 248 A C -1.324 176.169 177.584 -0.152 0.000 1.073 248 A CA -0.641 51.335 52.037 -0.102 0.000 0.700 248 A CB 2.039 20.971 19.000 -0.112 0.000 1.296 248 A HN 0.567 nan 8.150 nan 0.000 0.405 249 V N 1.432 121.232 119.914 -0.190 0.000 2.459 249 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 249 V C -1.079 174.759 176.094 -0.428 0.000 1.029 249 V CA -0.440 61.596 62.300 -0.440 0.000 0.874 249 V CB 1.292 32.667 31.823 -0.747 0.000 0.985 249 V HN 0.665 nan 8.190 nan 0.000 0.438 250 L N 4.879 125.838 121.223 -0.439 0.000 2.316 250 L HA 0.481 4.821 4.340 -0.000 0.000 0.280 250 L C -0.584 176.287 176.870 0.001 0.000 1.006 250 L CA -0.165 54.544 54.840 -0.217 0.000 0.836 250 L CB 1.249 42.916 42.059 -0.654 0.000 1.221 250 L HN 0.558 nan 8.230 nan 0.000 0.418 251 W N 5.378 126.865 121.300 0.311 0.000 2.391 251 W HA 0.362 5.022 4.660 -0.000 0.000 0.311 251 W C -2.080 174.715 176.519 0.461 0.000 1.087 251 W CA -1.766 55.781 57.345 0.336 0.000 1.209 251 W CB 1.836 31.407 29.460 0.185 0.000 1.273 251 W HN 0.269 nan 8.180 nan 0.000 0.482 252 P HA -0.039 nan 4.420 nan 0.000 0.271 252 P C 0.853 178.234 177.300 0.136 0.000 1.226 252 P CA 0.270 63.494 63.100 0.206 0.000 0.765 252 P CB 1.236 33.016 31.700 0.133 0.000 0.835 253 V N 1.832 121.764 119.914 0.029 0.000 2.594 253 V HA -0.151 3.969 4.120 -0.000 0.000 0.253 253 V C 1.934 178.029 176.094 0.001 0.000 1.069 253 V CA 1.895 64.212 62.300 0.027 0.000 1.082 253 V CB -1.826 29.993 31.823 -0.006 0.000 0.680 253 V HN 0.468 nan 8.190 nan 0.000 0.469 254 A N 0.019 122.819 122.820 -0.033 0.000 2.238 254 A HA 0.552 4.872 4.320 -0.000 0.000 0.208 254 A C 1.384 178.974 177.584 0.010 0.000 1.177 254 A CA 0.894 52.916 52.037 -0.025 0.000 0.804 254 A CB -1.122 17.845 19.000 -0.056 0.000 0.823 254 A HN 1.955 nan 8.150 nan 0.000 0.482 255 G N -2.663 106.166 108.800 0.048 0.000 2.699 255 G HA2 0.510 4.470 3.960 -0.000 0.000 0.686 255 G HA3 0.510 4.470 3.960 -0.000 0.000 0.686 255 G C 0.452 175.410 174.900 0.097 0.000 1.301 255 G CA -0.226 44.921 45.100 0.077 0.000 0.816 255 G HN 2.470 nan 8.290 nan 0.000 0.595 256 G N -1.204 107.667 108.800 0.119 0.000 2.384 256 G HA2 0.570 4.530 3.960 -0.000 0.000 0.668 256 G HA3 0.570 4.530 3.960 -0.000 0.000 0.668 256 G C 0.214 175.216 174.900 0.170 0.000 1.280 256 G CA 0.806 45.985 45.100 0.131 0.000 0.992 256 G HN 2.688 nan 8.290 nan 0.000 0.512 257 A N 0.903 123.813 122.820 0.151 0.000 2.401 257 A HA 0.758 5.078 4.320 -0.000 0.000 0.259 257 A C -1.657 176.020 177.584 0.156 0.000 1.103 257 A CA -0.504 51.589 52.037 0.093 0.000 0.789 257 A CB -0.021 18.963 19.000 -0.026 0.000 1.035 257 A HN 0.597 nan 8.150 nan 0.000 0.491 258 P HA 0.325 nan 4.420 nan 0.000 0.274 258 P C -1.008 176.230 177.300 -0.104 0.000 1.246 258 P CA -0.171 62.930 63.100 0.001 0.000 0.795 258 P CB 0.443 31.939 31.700 -0.340 0.000 1.006 259 W N -0.349 120.790 121.300 -0.269 0.000 2.799 259 W HA 0.557 5.217 4.660 -0.000 0.000 0.349 259 W C -1.082 175.229 176.519 -0.346 0.000 1.100 259 W CA -0.343 56.833 57.345 -0.283 0.000 1.174 259 W CB 1.181 30.428 29.460 -0.355 0.000 1.427 259 W HN -0.035 nan 8.180 nan 0.000 0.547 260 V N 3.534 123.425 119.914 -0.040 0.000 2.555 260 V HA 0.558 4.678 4.120 -0.000 0.000 0.302 260 V C -1.245 174.815 176.094 -0.056 0.000 1.038 260 V CA -1.051 61.185 62.300 -0.106 0.000 0.887 260 V CB 1.554 33.310 31.823 -0.112 0.000 0.991 260 V HN 0.316 nan 8.190 nan 0.000 0.434 261 L N 5.314 126.475 121.223 -0.104 0.000 2.446 261 L HA 0.736 5.076 4.340 -0.000 0.000 0.268 261 L C -0.005 176.789 176.870 -0.126 0.000 0.975 261 L CA 0.097 54.873 54.840 -0.107 0.000 0.848 261 L CB 2.016 43.984 42.059 -0.152 0.000 1.225 261 L HN 0.833 nan 8.230 nan 0.000 0.410 262 T N 2.218 116.706 114.554 -0.110 0.000 2.824 262 T HA 0.935 5.285 4.350 -0.000 0.000 0.280 262 T C -0.298 174.275 174.700 -0.211 0.000 0.995 262 T CA -0.295 61.733 62.100 -0.121 0.000 1.009 262 T CB 1.755 70.648 68.868 0.041 0.000 0.955 262 T HN 0.981 nan 8.240 nan 0.000 0.452 263 A N 2.822 125.418 122.820 -0.374 0.000 2.385 263 A HA 0.680 5.000 4.320 -0.000 0.000 0.290 263 A C -1.613 175.570 177.584 -0.668 0.000 1.094 263 A CA -0.863 50.921 52.037 -0.422 0.000 0.729 263 A CB 0.812 19.600 19.000 -0.353 0.000 1.194 263 A HN 0.830 nan 8.150 nan 0.000 0.442 264 Y N 1.414 121.411 120.300 -0.504 0.000 2.376 264 Y HA 0.675 5.225 4.550 -0.000 0.000 0.340 264 Y C -0.347 175.216 175.900 -0.562 0.000 0.965 264 Y CA -0.753 56.982 58.100 -0.608 0.000 1.078 264 Y CB 2.337 40.173 38.460 -1.040 0.000 1.193 264 Y HN 0.689 nan 8.280 nan 0.000 0.452 265 L N 3.447 124.592 121.223 -0.130 0.000 2.431 265 L HA 0.556 4.896 4.340 -0.000 0.000 0.266 265 L C -1.482 175.457 176.870 0.113 0.000 0.978 265 L CA -0.515 54.326 54.840 0.001 0.000 0.822 265 L CB 2.186 44.210 42.059 -0.058 0.000 1.310 265 L HN 0.619 nan 8.230 nan 0.000 0.409 266 Q N 3.992 123.900 119.800 0.179 0.000 2.331 266 Q HA 0.832 5.172 4.340 -0.000 0.000 0.267 266 Q C -1.086 174.972 176.000 0.097 0.000 1.006 266 Q CA -0.677 55.201 55.803 0.125 0.000 0.818 266 Q CB 2.226 31.033 28.738 0.114 0.000 1.276 266 Q HN 0.797 nan 8.270 nan 0.000 0.450 267 A N 1.574 124.439 122.820 0.074 0.000 2.839 267 A HA 0.467 4.787 4.320 -0.000 0.000 0.303 267 A C 0.587 178.206 177.584 0.059 0.000 1.181 267 A CA -0.358 51.716 52.037 0.061 0.000 0.808 267 A CB 0.197 19.222 19.000 0.043 0.000 1.391 267 A HN 0.850 nan 8.150 nan 0.000 0.433 268 G N 0.550 109.387 108.800 0.062 0.000 2.572 268 G HA2 0.217 4.177 3.960 -0.000 0.000 0.216 268 G HA3 0.217 4.177 3.960 -0.000 0.000 0.216 268 G C 1.170 176.100 174.900 0.050 0.000 1.133 268 G CA 1.250 46.386 45.100 0.060 0.000 0.791 268 G HN 1.266 nan 8.290 nan 0.000 0.538 269 A N 0.062 122.908 122.820 0.044 0.000 2.208 269 A HA 0.525 4.845 4.320 -0.000 0.000 0.209 269 A C 1.073 178.677 177.584 0.034 0.000 1.161 269 A CA 0.230 52.289 52.037 0.037 0.000 0.782 269 A CB -0.350 18.671 19.000 0.034 0.000 0.816 269 A HN 0.587 nan 8.150 nan 0.000 0.477 270 I N -3.642 116.950 120.570 0.036 0.000 3.067 270 I HA 0.673 4.843 4.170 -0.000 0.000 0.312 270 I C 0.185 176.328 176.117 0.044 0.000 1.073 270 I CA -0.842 60.477 61.300 0.031 0.000 1.016 270 I CB 1.953 39.965 38.000 0.020 0.000 1.227 270 I HN 0.016 nan 8.210 nan 0.000 0.456 271 S N 1.256 116.982 115.700 0.044 0.000 2.645 271 S HA 0.191 4.661 4.470 -0.000 0.000 0.266 271 S C 0.816 175.474 174.600 0.095 0.000 1.258 271 S CA -0.248 57.996 58.200 0.074 0.000 0.990 271 S CB 0.733 63.972 63.200 0.066 0.000 0.967 271 S HN 0.789 nan 8.310 nan 0.000 0.556 272 Y N 1.457 121.757 120.300 0.000 0.000 2.114 272 Y HA -0.155 4.395 4.550 -0.000 0.000 0.282 272 Y C 2.130 178.024 175.900 -0.011 0.000 1.165 272 Y CA 2.489 60.585 58.100 -0.006 0.000 1.148 272 Y CB -0.637 37.819 38.460 -0.008 0.000 0.972 272 Y HN 0.807 nan 8.280 nan 0.000 0.504 273 E N 0.091 120.302 120.200 0.017 0.000 2.077 273 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 273 E C 2.187 178.730 176.600 -0.095 0.000 0.989 273 E CA 1.720 58.078 56.400 -0.070 0.000 0.800 273 E CB -0.325 29.384 29.700 0.016 0.000 0.746 273 E HN 0.622 nan 8.360 nan 0.000 0.452 274 Q N -0.041 119.730 119.800 -0.048 0.000 2.224 274 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 274 Q C 2.105 178.060 176.000 -0.075 0.000 0.970 274 Q CA 0.898 56.674 55.803 -0.045 0.000 0.865 274 Q CB -0.046 28.683 28.738 -0.014 0.000 0.922 274 Q HN 0.187 nan 8.270 nan 0.000 0.445 275 R N 0.194 120.630 120.500 -0.107 0.000 2.081 275 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 275 R C 2.293 178.488 176.300 -0.175 0.000 1.131 275 R CA 1.157 57.179 56.100 -0.130 0.000 0.960 275 R CB -0.359 29.858 30.300 -0.138 0.000 0.856 275 R HN 0.192 nan 8.270 nan 0.000 0.436 276 A N 1.187 123.862 122.820 -0.242 0.000 1.902 276 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 276 A C 2.238 179.743 177.584 -0.131 0.000 1.181 276 A CA 2.001 53.913 52.037 -0.208 0.000 0.623 276 A CB -0.688 18.176 19.000 -0.227 0.000 0.818 276 A HN 0.458 nan 8.150 nan 0.000 0.443 277 S N -0.320 115.318 115.700 -0.103 0.000 2.383 277 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 277 S C 1.753 176.316 174.600 -0.061 0.000 1.030 277 S CA 1.537 59.696 58.200 -0.068 0.000 1.002 277 S CB -0.946 62.224 63.200 -0.048 0.000 0.829 277 S HN 0.264 nan 8.310 nan 0.000 0.467 278 V N 2.193 122.066 119.914 -0.068 0.000 2.295 278 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 278 V C 2.596 178.645 176.094 -0.075 0.000 1.049 278 V CA 1.881 64.145 62.300 -0.060 0.000 1.024 278 V CB -0.837 30.951 31.823 -0.058 0.000 0.648 278 V HN 0.492 nan 8.190 nan 0.000 0.447 279 L N 0.071 121.231 121.223 -0.105 0.000 2.083 279 L HA -0.137 4.203 4.340 -0.000 0.000 0.209 279 L C 2.732 179.547 176.870 -0.091 0.000 1.083 279 L CA 1.444 56.211 54.840 -0.122 0.000 0.752 279 L CB -0.851 41.114 42.059 -0.155 0.000 0.899 279 L HN 0.359 nan 8.230 nan 0.000 0.433 280 A N -0.244 122.531 122.820 -0.076 0.000 1.902 280 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 280 A C 2.237 179.800 177.584 -0.034 0.000 1.181 280 A CA 1.884 53.889 52.037 -0.053 0.000 0.623 280 A CB -0.504 18.468 19.000 -0.046 0.000 0.818 280 A HN 0.387 nan 8.150 nan 0.000 0.443 281 Q N -0.156 119.627 119.800 -0.029 0.000 2.167 281 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 281 Q C 1.806 177.823 176.000 0.027 0.000 0.970 281 Q CA 1.760 57.558 55.803 -0.008 0.000 0.855 281 Q CB -0.548 28.185 28.738 -0.009 0.000 0.911 281 Q HN 0.365 nan 8.270 nan 0.000 0.438 282 V N -0.106 119.825 119.914 0.029 0.000 2.287 282 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 282 V C 2.179 178.319 176.094 0.078 0.000 1.053 282 V CA 1.970 64.329 62.300 0.099 0.000 1.027 282 V CB -1.405 30.378 31.823 -0.068 0.000 0.646 282 V HN 0.600 nan 8.190 nan 0.000 0.447 283 G N -0.384 108.408 108.800 -0.013 0.000 2.440 283 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 283 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 283 G C 1.753 176.641 174.900 -0.020 0.000 1.154 283 G CA 0.778 45.855 45.100 -0.040 0.000 0.767 283 G HN 0.432 nan 8.290 nan 0.000 0.552 284 R N -0.222 120.273 120.500 -0.008 0.000 2.081 284 R HA 0.054 4.394 4.340 -0.000 0.000 0.235 284 R C 2.625 178.908 176.300 -0.029 0.000 1.131 284 R CA 1.104 57.196 56.100 -0.012 0.000 0.960 284 R CB -0.410 29.881 30.300 -0.015 0.000 0.856 284 R HN 0.390 nan 8.270 nan 0.000 0.436 285 I N 0.628 121.180 120.570 -0.030 0.000 2.179 285 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 285 I C 2.639 178.700 176.117 -0.093 0.000 1.088 285 I CA 1.280 62.517 61.300 -0.105 0.000 1.357 285 I CB -0.406 37.471 38.000 -0.206 0.000 1.051 285 I HN 0.178 nan 8.210 nan 0.000 0.409 286 A N 0.155 122.976 122.820 0.002 0.000 1.902 286 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 286 A C 2.057 179.554 177.584 -0.144 0.000 1.181 286 A CA 2.196 54.211 52.037 -0.037 0.000 0.623 286 A CB -0.645 18.336 19.000 -0.031 0.000 0.818 286 A HN 0.393 nan 8.150 nan 0.000 0.443 287 D N -0.529 119.815 120.400 -0.093 0.000 2.144 287 D HA -0.120 4.520 4.640 -0.000 0.000 0.199 287 D C 2.203 178.481 176.300 -0.037 0.000 0.984 287 D CA 1.011 54.998 54.000 -0.022 0.000 0.834 287 D CB -0.187 40.656 40.800 0.071 0.000 0.955 287 D HN 0.448 nan 8.370 nan 0.000 0.465 288 R N -0.356 120.108 120.500 -0.059 0.000 2.115 288 R HA 0.009 4.349 4.340 -0.000 0.000 0.230 288 R C 2.476 178.724 176.300 -0.086 0.000 1.111 288 R CA 0.451 56.512 56.100 -0.064 0.000 0.976 288 R CB -0.192 30.066 30.300 -0.070 0.000 0.870 288 R HN 0.277 nan 8.270 nan 0.000 0.445 289 L N 0.282 121.432 121.223 -0.121 0.000 2.291 289 L HA -0.106 4.234 4.340 -0.000 0.000 0.214 289 L C 2.023 178.795 176.870 -0.163 0.000 1.120 289 L CA 0.888 55.657 54.840 -0.118 0.000 0.799 289 L CB -0.156 41.841 42.059 -0.104 0.000 0.925 289 L HN 0.167 nan 8.230 nan 0.000 0.446 290 I N -1.077 119.326 120.570 -0.277 0.000 2.490 290 I HA 0.114 4.284 4.170 -0.000 0.000 0.234 290 I C 1.485 177.536 176.117 -0.110 0.000 1.066 290 I CA 0.643 61.690 61.300 -0.422 0.000 1.405 290 I CB -0.752 36.800 38.000 -0.747 0.000 1.191 290 I HN 0.280 nan 8.210 nan 0.000 0.433 291 G N 0.000 108.776 108.800 -0.040 0.000 5.446 291 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 291 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 291 G CA 0.000 45.101 45.100 0.002 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925