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 2ofw_1_C DATA FIRST_RESID 24 DATA SEQUENCE RATNVTYQAH HVSRNKRGQV VGTRGGFRGC TIWLTGLSGA GKTTVSMALE DATA SEQUENCE EYLVCHGIPC YTLDGDNIRQ GLNKNLGFSP EDREENVRRI AEVAKLFADA DATA SEQUENCE GLVCITSFIS PYTQDRNNAR QIHEGASLPF FEVFVDAPLH VCEQRDVKGL DATA SEQUENCE YKKARAGEIK GFTGIDSEYE KPEAPELVLK TDSCDVNDCV QQVVELLNER DATA SEQUENCE DILP 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 24 R HA 0.000 nan 4.340 nan 0.000 0.208 24 R C 0.000 176.300 176.300 0.000 0.000 0.893 24 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 24 R CB 0.000 30.300 30.300 0.001 0.000 0.687 25 A N 2.523 125.344 122.820 0.001 0.000 2.444 25 A HA 0.541 4.861 4.320 0.000 0.000 0.273 25 A C 0.459 178.044 177.584 0.001 0.000 1.136 25 A CA 0.870 52.908 52.037 0.002 0.000 0.799 25 A CB -0.720 18.282 19.000 0.004 0.000 1.081 25 A HN 1.572 nan 8.150 nan 0.000 0.509 26 T N 0.216 114.770 114.554 0.000 0.000 2.907 26 T HA 0.569 4.919 4.350 0.000 0.000 0.292 26 T C 0.033 174.733 174.700 -0.000 0.000 1.043 26 T CA -0.840 61.260 62.100 -0.000 0.000 1.003 26 T CB 1.199 70.066 68.868 -0.001 0.000 1.084 26 T HN 0.700 nan 8.240 nan 0.000 0.483 27 N N -0.927 117.773 118.700 0.001 0.000 2.747 27 N HA -0.140 4.600 4.740 0.000 0.000 0.249 27 N C -0.302 175.208 175.510 0.000 0.000 1.107 27 N CA 0.827 53.877 53.050 0.000 0.000 0.707 27 N CB -1.444 37.042 38.487 -0.002 0.000 1.054 27 N HN 0.880 nan 8.380 nan 0.000 0.555 28 V N -0.202 119.714 119.914 0.004 0.000 2.532 28 V HA 0.694 4.814 4.120 0.000 0.000 0.295 28 V C 0.259 176.363 176.094 0.016 0.000 1.041 28 V CA 0.125 62.428 62.300 0.005 0.000 0.926 28 V CB 2.084 33.911 31.823 0.006 0.000 0.992 28 V HN 0.194 nan 8.190 nan 0.000 0.457 29 T N 6.039 120.600 114.554 0.011 0.000 2.848 29 T HA 0.370 4.720 4.350 0.000 0.000 0.285 29 T C -1.035 173.686 174.700 0.035 0.000 0.995 29 T CA -0.093 62.025 62.100 0.030 0.000 0.970 29 T CB 1.113 69.989 68.868 0.012 0.000 0.976 29 T HN 0.717 nan 8.240 nan 0.000 0.441 30 Y N 3.080 123.363 120.300 -0.029 0.000 2.511 30 Y HA 0.235 4.786 4.550 0.001 0.000 0.332 30 Y C 0.282 176.156 175.900 -0.045 0.000 1.177 30 Y CA 0.181 58.260 58.100 -0.035 0.000 1.422 30 Y CB 0.553 38.998 38.460 -0.024 0.000 1.271 30 Y HN 0.391 nan 8.280 nan 0.000 0.550 31 Q N 5.274 124.576 119.800 -0.830 0.000 2.325 31 Q HA 0.513 4.853 4.340 0.000 0.000 0.270 31 Q C -0.615 174.863 176.000 -0.871 0.000 1.020 31 Q CA -0.755 54.688 55.803 -0.600 0.000 0.785 31 Q CB 1.873 30.352 28.738 -0.432 0.000 1.259 31 Q HN 0.892 nan 8.270 nan 0.000 0.452 32 A N 3.348 125.957 122.820 -0.351 0.000 2.406 32 A HA 0.254 4.574 4.320 0.000 0.000 0.243 32 A C -0.048 177.404 177.584 -0.220 0.000 1.082 32 A CA -0.106 51.880 52.037 -0.086 0.000 0.786 32 A CB 0.255 19.349 19.000 0.155 0.000 1.029 32 A HN 0.678 nan 8.150 nan 0.000 0.495 33 H N -0.250 118.764 119.070 -0.094 0.000 2.544 33 H HA 0.181 4.737 4.556 0.000 0.000 0.365 33 H C 0.350 175.658 175.328 -0.033 0.000 1.268 33 H CA -0.342 55.621 56.048 -0.142 0.000 1.400 33 H CB 0.733 30.455 29.762 -0.067 0.000 1.538 33 H HN 0.812 nan 8.280 nan 0.000 0.597 34 H N 0.133 119.268 119.070 0.110 0.000 2.451 34 H HA 0.083 4.639 4.556 0.000 0.000 0.294 34 H C 0.627 175.988 175.328 0.055 0.000 1.028 34 H CA 0.223 56.306 56.048 0.057 0.000 1.349 34 H CB 0.346 30.125 29.762 0.028 0.000 1.444 34 H HN 0.128 nan 8.280 nan 0.000 0.538 35 V N 2.512 122.534 119.914 0.181 0.000 2.775 35 V HA 0.104 4.224 4.120 0.000 0.000 0.299 35 V C 0.746 176.866 176.094 0.044 0.000 1.062 35 V CA -0.286 62.070 62.300 0.093 0.000 1.063 35 V CB 1.413 33.278 31.823 0.069 0.000 0.994 35 V HN 0.426 nan 8.190 nan 0.000 0.483 36 S N 4.740 120.448 115.700 0.013 0.000 2.646 36 S HA 0.409 4.879 4.470 0.000 0.000 0.276 36 S C 0.928 175.475 174.600 -0.089 0.000 1.222 36 S CA -0.639 57.538 58.200 -0.037 0.000 1.014 36 S CB 1.246 64.428 63.200 -0.030 0.000 0.991 36 S HN 0.593 nan 8.310 nan 0.000 0.533 37 R N 1.156 121.529 120.500 -0.212 0.000 2.119 37 R HA -0.198 4.143 4.340 0.000 0.000 0.246 37 R C 2.147 178.315 176.300 -0.220 0.000 1.146 37 R CA 2.070 57.909 56.100 -0.436 0.000 0.962 37 R CB -0.813 28.919 30.300 -0.946 0.000 0.863 37 R HN 0.854 nan 8.270 nan 0.000 0.442 38 N N 0.812 119.432 118.700 -0.133 0.000 2.036 38 N HA -0.230 4.510 4.740 0.000 0.000 0.195 38 N C 1.590 177.129 175.510 0.047 0.000 1.037 38 N CA 1.836 54.879 53.050 -0.010 0.000 0.855 38 N CB -0.013 38.466 38.487 -0.013 0.000 1.033 38 N HN 0.063 nan 8.380 nan 0.000 0.423 39 K N 0.019 120.437 120.400 0.030 0.000 2.097 39 K HA -0.005 4.315 4.320 0.000 0.000 0.206 39 K C 2.145 178.790 176.600 0.075 0.000 1.049 39 K CA 0.908 57.223 56.287 0.047 0.000 0.933 39 K CB 0.002 32.523 32.500 0.036 0.000 0.717 39 K HN 0.152 nan 8.250 nan 0.000 0.442 40 R N -0.667 119.889 120.500 0.095 0.000 2.103 40 R HA -0.139 4.201 4.340 0.000 0.000 0.242 40 R C 2.372 178.784 176.300 0.187 0.000 1.142 40 R CA 1.528 57.717 56.100 0.148 0.000 0.960 40 R CB -0.583 29.843 30.300 0.209 0.000 0.858 40 R HN 0.352 nan 8.270 nan 0.000 0.439 41 G N 0.412 109.367 108.800 0.258 0.000 2.450 41 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 41 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 41 G C 1.155 176.126 174.900 0.119 0.000 1.130 41 G CA 0.387 45.617 45.100 0.216 0.000 0.760 41 G HN 0.377 nan 8.290 nan 0.000 0.557 42 Q N -1.042 118.817 119.800 0.098 0.000 2.472 42 Q HA 0.239 4.579 4.340 0.000 0.000 0.208 42 Q C 2.086 178.120 176.000 0.056 0.000 0.958 42 Q CA 0.266 56.110 55.803 0.067 0.000 0.932 42 Q CB 0.446 29.218 28.738 0.056 0.000 1.007 42 Q HN 0.384 nan 8.270 nan 0.000 0.508 43 V N -1.587 118.364 119.914 0.062 0.000 3.473 43 V HA 0.029 4.149 4.120 0.000 0.000 0.253 43 V C 1.389 177.511 176.094 0.046 0.000 1.340 43 V CA 0.254 62.584 62.300 0.049 0.000 1.103 43 V CB 1.086 32.938 31.823 0.048 0.000 0.881 43 V HN 0.087 nan 8.190 nan 0.000 0.451 44 V N 0.368 120.314 119.914 0.053 0.000 2.488 44 V HA 0.292 4.412 4.120 0.000 0.000 0.246 44 V C 1.380 177.494 176.094 0.034 0.000 1.046 44 V CA 1.771 64.097 62.300 0.043 0.000 1.053 44 V CB 0.190 32.037 31.823 0.040 0.000 0.679 44 V HN 0.594 nan 8.190 nan 0.000 0.458 45 G N -1.571 107.249 108.800 0.032 0.000 3.075 45 G HA2 0.410 4.370 3.960 0.000 0.000 0.253 45 G HA3 0.410 4.370 3.960 0.000 0.000 0.253 45 G C 0.550 175.466 174.900 0.027 0.000 1.353 45 G CA 0.678 45.795 45.100 0.028 0.000 1.051 45 G HN 0.209 nan 8.290 nan 0.000 0.553 46 T N -1.855 112.712 114.554 0.022 0.000 3.040 46 T HA 0.183 4.533 4.350 0.000 0.000 0.250 46 T C 0.954 175.666 174.700 0.020 0.000 1.058 46 T CA -0.044 62.067 62.100 0.019 0.000 0.988 46 T CB 0.164 69.038 68.868 0.011 0.000 0.993 46 T HN 0.438 nan 8.240 nan 0.000 0.519 47 R N 1.579 122.094 120.500 0.024 0.000 2.310 47 R HA 0.585 4.925 4.340 0.000 0.000 0.324 47 R C 0.589 176.910 176.300 0.036 0.000 0.955 47 R CA -0.544 55.572 56.100 0.028 0.000 0.830 47 R CB 0.639 30.956 30.300 0.028 0.000 1.154 47 R HN 0.188 nan 8.270 nan 0.000 0.458 48 G N 1.766 110.590 108.800 0.040 0.000 2.750 48 G HA2 0.382 4.342 3.960 0.000 0.000 0.250 48 G HA3 0.382 4.342 3.960 0.000 0.000 0.250 48 G C 0.008 174.946 174.900 0.064 0.000 1.230 48 G CA 0.050 45.181 45.100 0.052 0.000 0.883 48 G HN 1.041 nan 8.290 nan 0.000 0.573 49 G N -1.887 106.966 108.800 0.088 0.000 2.785 49 G HA2 0.198 4.158 3.960 0.000 0.000 0.686 49 G HA3 0.198 4.158 3.960 0.000 0.000 0.686 49 G C -0.538 174.454 174.900 0.153 0.000 1.155 49 G CA -0.180 44.990 45.100 0.118 0.000 0.760 49 G HN 1.284 nan 8.290 nan 0.000 0.624 50 F N 3.506 123.483 119.950 0.045 0.000 2.420 50 F HA 0.651 5.178 4.527 0.000 0.000 0.352 50 F C 1.617 177.456 175.800 0.065 0.000 1.108 50 F CA -0.389 57.642 58.000 0.050 0.000 1.162 50 F CB 0.740 39.766 39.000 0.043 0.000 1.118 50 F HN 0.586 nan 8.300 nan 0.000 0.510 51 R N 3.896 124.107 120.500 -0.481 0.000 2.668 51 R HA 0.340 4.680 4.340 0.000 0.000 0.435 51 R C 0.119 176.168 176.300 -0.419 0.000 1.059 51 R CA -0.374 55.555 56.100 -0.286 0.000 1.073 51 R CB -0.074 30.175 30.300 -0.084 0.000 1.401 51 R HN 0.745 nan 8.270 nan 0.000 0.590 52 G N 1.516 109.693 108.800 -1.037 0.000 2.299 52 G HA2 0.321 4.281 3.960 0.000 0.000 0.256 52 G HA3 0.321 4.281 3.960 0.000 0.000 0.256 52 G C 0.187 175.046 174.900 -0.068 0.000 1.259 52 G CA 0.264 45.039 45.100 -0.542 0.000 0.943 52 G HN 0.617 nan 8.290 nan 0.000 0.479 53 C N -0.079 119.244 119.300 0.038 0.000 3.320 53 C HA 0.878 5.339 4.460 0.000 0.000 0.335 53 C C -0.191 174.852 174.990 0.088 0.000 1.430 53 C CA -0.925 58.143 59.018 0.085 0.000 1.271 53 C CB 1.440 29.252 27.740 0.120 0.000 1.609 53 C HN 0.734 nan 8.230 nan 0.000 0.457 54 T N 2.425 116.964 114.554 -0.025 0.000 2.812 54 T HA 0.616 4.966 4.350 0.000 0.000 0.282 54 T C -0.578 174.021 174.700 -0.168 0.000 0.990 54 T CA -0.187 61.872 62.100 -0.069 0.000 0.960 54 T CB 0.974 69.784 68.868 -0.097 0.000 0.948 54 T HN 0.617 nan 8.240 nan 0.000 0.438 55 I N 3.090 123.634 120.570 -0.043 0.000 2.306 55 I HA 0.254 4.424 4.170 0.000 0.000 0.288 55 I C -0.457 175.609 176.117 -0.084 0.000 1.036 55 I CA -1.029 60.262 61.300 -0.015 0.000 1.221 55 I CB 0.749 38.769 38.000 0.033 0.000 1.385 55 I HN 0.691 nan 8.210 nan 0.000 0.472 56 W N 8.703 129.782 121.300 -0.369 0.000 2.282 56 W HA 0.442 5.103 4.660 0.001 0.000 0.322 56 W C -1.287 175.167 176.519 -0.108 0.000 1.011 56 W CA -0.708 56.455 57.345 -0.302 0.000 1.392 56 W CB 1.165 30.280 29.460 -0.574 0.000 1.215 56 W HN 0.353 nan 8.180 nan 0.000 0.394 57 L N 5.340 126.461 121.223 -0.169 0.000 2.395 57 L HA 0.482 4.822 4.340 0.000 0.000 0.269 57 L C 0.669 177.562 176.870 0.038 0.000 1.133 57 L CA 0.054 54.882 54.840 -0.020 0.000 0.812 57 L CB 1.334 43.364 42.059 -0.048 0.000 1.125 57 L HN 0.279 nan 8.230 nan 0.000 0.452 58 T N 0.863 115.559 114.554 0.236 0.000 2.923 58 T HA 0.786 5.136 4.350 0.000 0.000 0.311 58 T C -0.619 174.307 174.700 0.376 0.000 1.183 58 T CA 0.130 62.436 62.100 0.344 0.000 1.020 58 T CB 1.851 70.990 68.868 0.451 0.000 1.165 58 T HN 1.045 nan 8.240 nan 0.000 0.482 59 G N 2.258 111.230 108.800 0.287 0.000 2.356 59 G HA2 0.401 4.361 3.960 0.000 0.000 0.300 59 G HA3 0.401 4.361 3.960 0.000 0.000 0.300 59 G C -1.911 172.827 174.900 -0.271 0.000 1.331 59 G CA -0.946 44.146 45.100 -0.012 0.000 0.905 59 G HN 0.820 nan 8.290 nan 0.000 0.587 60 L N 0.925 121.919 121.223 -0.382 0.000 2.482 60 L HA 0.492 4.832 4.340 0.000 0.000 0.273 60 L C 1.662 178.489 176.870 -0.070 0.000 1.228 60 L CA 0.416 55.109 54.840 -0.245 0.000 0.827 60 L CB 1.180 43.158 42.059 -0.135 0.000 1.099 60 L HN 0.743 nan 8.230 nan 0.000 0.494 61 S N 1.028 116.718 115.700 -0.017 0.000 2.525 61 S HA 0.360 4.830 4.470 0.000 0.000 0.285 61 S C 1.091 175.813 174.600 0.203 0.000 1.283 61 S CA 0.358 58.592 58.200 0.057 0.000 1.072 61 S CB -0.378 62.828 63.200 0.010 0.000 0.867 61 S HN 1.095 nan 8.310 nan 0.000 0.492 62 G N 3.306 112.177 108.800 0.119 0.000 2.179 62 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 62 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 62 G C 0.872 175.786 174.900 0.024 0.000 0.977 62 G CA 0.303 45.465 45.100 0.104 0.000 0.641 62 G HN 1.402 nan 8.290 nan 0.000 0.533 63 A N -0.380 122.440 122.820 0.001 0.000 2.119 63 A HA 0.530 4.850 4.320 0.000 0.000 0.216 63 A C 2.517 180.069 177.584 -0.053 0.000 1.152 63 A CA 2.263 54.273 52.037 -0.045 0.000 0.708 63 A CB -0.303 18.662 19.000 -0.059 0.000 0.805 63 A HN 2.453 nan 8.150 nan 0.000 0.460 64 G N -1.235 107.542 108.800 -0.038 0.000 2.198 64 G HA2 -0.171 3.789 3.960 0.000 0.000 0.156 64 G HA3 -0.171 3.789 3.960 0.000 0.000 0.156 64 G C 0.861 175.735 174.900 -0.043 0.000 1.012 64 G CA 0.411 45.485 45.100 -0.044 0.000 0.692 64 G HN 0.406 nan 8.290 nan 0.000 0.492 65 K N 0.141 120.519 120.400 -0.037 0.000 2.032 65 K HA -0.079 4.241 4.320 0.000 0.000 0.209 65 K C 2.519 179.085 176.600 -0.057 0.000 1.048 65 K CA 1.982 58.245 56.287 -0.040 0.000 0.927 65 K CB -0.335 32.146 32.500 -0.033 0.000 0.712 65 K HN 0.337 nan 8.250 nan 0.000 0.441 66 T N 0.782 115.300 114.554 -0.060 0.000 2.737 66 T HA -0.109 4.241 4.350 0.000 0.000 0.265 66 T C 1.993 176.656 174.700 -0.061 0.000 1.038 66 T CA 1.766 63.825 62.100 -0.069 0.000 1.144 66 T CB -0.484 68.343 68.868 -0.069 0.000 0.866 66 T HN 0.274 nan 8.240 nan 0.000 0.434 67 T N 2.242 116.765 114.554 -0.051 0.000 2.624 67 T HA -0.139 4.211 4.350 0.000 0.000 0.268 67 T C 2.171 176.841 174.700 -0.051 0.000 1.041 67 T CA 1.395 63.467 62.100 -0.047 0.000 1.159 67 T CB -0.769 68.073 68.868 -0.043 0.000 0.863 67 T HN 0.157 nan 8.240 nan 0.000 0.434 68 V N 1.006 120.887 119.914 -0.056 0.000 2.307 68 V HA -0.163 3.957 4.120 0.000 0.000 0.245 68 V C 2.764 178.819 176.094 -0.065 0.000 1.045 68 V CA 1.746 64.009 62.300 -0.061 0.000 1.024 68 V CB -0.881 30.905 31.823 -0.063 0.000 0.651 68 V HN 0.427 nan 8.190 nan 0.000 0.449 69 S N -0.396 115.263 115.700 -0.069 0.000 2.368 69 S HA -0.245 4.225 4.470 0.000 0.000 0.226 69 S C 1.995 176.546 174.600 -0.081 0.000 1.044 69 S CA 1.954 60.105 58.200 -0.081 0.000 1.062 69 S CB -0.321 62.823 63.200 -0.093 0.000 0.931 69 S HN 0.389 nan 8.310 nan 0.000 0.440 70 M N 0.557 120.111 119.600 -0.077 0.000 2.254 70 M HA 0.084 4.564 4.480 0.000 0.000 0.265 70 M C 2.355 178.629 176.300 -0.045 0.000 1.066 70 M CA 1.103 56.359 55.300 -0.073 0.000 1.123 70 M CB -1.578 30.979 32.600 -0.072 0.000 1.388 70 M HN 0.374 nan 8.290 nan 0.000 0.425 71 A N -0.021 122.778 122.820 -0.035 0.000 1.970 71 A HA -0.071 4.249 4.320 0.000 0.000 0.216 71 A C 2.190 179.778 177.584 0.006 0.000 1.170 71 A CA 0.861 52.891 52.037 -0.011 0.000 0.645 71 A CB -0.692 18.296 19.000 -0.019 0.000 0.816 71 A HN 0.389 nan 8.150 nan 0.000 0.447 72 L N 0.278 121.485 121.223 -0.026 0.000 2.046 72 L HA -0.138 4.202 4.340 0.000 0.000 0.208 72 L C 2.273 179.163 176.870 0.033 0.000 1.077 72 L CA 2.641 57.469 54.840 -0.021 0.000 0.747 72 L CB -0.556 41.466 42.059 -0.063 0.000 0.896 72 L HN 0.608 nan 8.230 nan 0.000 0.432 73 E N -0.689 119.508 120.200 -0.006 0.000 2.051 73 E HA -0.285 4.065 4.350 0.000 0.000 0.192 73 E C 2.113 178.730 176.600 0.028 0.000 0.991 73 E CA 1.454 57.850 56.400 -0.007 0.000 0.799 73 E CB -0.227 29.429 29.700 -0.073 0.000 0.748 73 E HN 0.620 nan 8.360 nan 0.000 0.449 74 E N -0.451 119.765 120.200 0.027 0.000 2.085 74 E HA -0.243 4.107 4.350 0.000 0.000 0.194 74 E C 1.969 178.620 176.600 0.085 0.000 0.994 74 E CA 1.424 57.850 56.400 0.043 0.000 0.801 74 E CB -0.277 29.443 29.700 0.034 0.000 0.743 74 E HN 0.430 nan 8.360 nan 0.000 0.453 75 Y N 0.979 121.270 120.300 -0.016 0.000 2.181 75 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 75 Y C 2.020 177.907 175.900 -0.023 0.000 1.146 75 Y CA 1.472 59.550 58.100 -0.037 0.000 1.164 75 Y CB -0.140 38.236 38.460 -0.139 0.000 0.982 75 Y HN -0.004 nan 8.280 nan 0.000 0.515 76 L N -1.187 120.130 121.223 0.157 0.000 2.027 76 L HA -0.196 4.144 4.340 0.000 0.000 0.206 76 L C 2.370 179.263 176.870 0.038 0.000 1.074 76 L CA 1.007 55.906 54.840 0.099 0.000 0.745 76 L CB -0.723 41.408 42.059 0.119 0.000 0.898 76 L HN 0.131 nan 8.230 nan 0.000 0.433 77 V N -0.722 119.217 119.914 0.042 0.000 2.255 77 V HA -0.337 3.783 4.120 0.000 0.000 0.247 77 V C 2.511 178.613 176.094 0.013 0.000 1.051 77 V CA 1.949 64.268 62.300 0.032 0.000 1.018 77 V CB -0.613 31.230 31.823 0.032 0.000 0.641 77 V HN 0.566 nan 8.190 nan 0.000 0.445 78 C N -0.349 118.958 119.300 0.012 0.000 2.413 78 C HA -0.140 4.320 4.460 0.000 0.000 0.292 78 C C 1.952 176.873 174.990 -0.114 0.000 1.435 78 C CA 0.860 59.863 59.018 -0.025 0.000 1.791 78 C CB -1.720 26.020 27.740 -0.001 0.000 1.784 78 C HN 0.684 nan 8.230 nan 0.000 0.548 79 H N -0.956 117.971 119.070 -0.238 0.000 2.528 79 H HA 0.340 4.897 4.556 0.000 0.000 0.282 79 H C 1.595 176.855 175.328 -0.114 0.000 1.097 79 H CA 0.499 56.409 56.048 -0.230 0.000 1.121 79 H CB -0.305 29.214 29.762 -0.405 0.000 1.590 79 H HN 0.331 nan 8.280 nan 0.000 0.553 80 G N 0.908 109.711 108.800 0.005 0.000 2.148 80 G HA2 -0.246 3.714 3.960 0.000 0.000 0.254 80 G HA3 -0.246 3.714 3.960 0.000 0.000 0.254 80 G C -0.105 174.812 174.900 0.028 0.000 0.981 80 G CA 0.149 45.255 45.100 0.009 0.000 0.670 80 G HN 0.256 nan 8.290 nan 0.000 0.528 81 I N 1.133 121.727 120.570 0.040 0.000 2.306 81 I HA 0.295 4.465 4.170 0.000 0.000 0.288 81 I C -2.208 173.939 176.117 0.049 0.000 1.036 81 I CA -2.910 58.416 61.300 0.044 0.000 1.221 81 I CB 0.780 38.815 38.000 0.057 0.000 1.385 81 I HN -0.172 nan 8.210 nan 0.000 0.472 82 P HA 0.170 nan 4.420 nan 0.000 0.267 82 P C -0.397 176.955 177.300 0.087 0.000 1.205 82 P CA 0.049 63.191 63.100 0.070 0.000 0.765 82 P CB 0.647 32.385 31.700 0.064 0.000 0.828 83 C N 2.267 121.638 119.300 0.118 0.000 3.320 83 C HA 0.779 5.239 4.460 0.000 0.000 0.335 83 C C -1.798 173.309 174.990 0.194 0.000 1.430 83 C CA -0.942 58.153 59.018 0.127 0.000 1.271 83 C CB 0.923 28.706 27.740 0.071 0.000 1.609 83 C HN 0.522 nan 8.230 nan 0.000 0.457 84 Y N -0.337 119.921 120.300 -0.070 0.000 2.436 84 Y HA 0.544 5.094 4.550 0.000 0.000 0.327 84 Y C -0.304 175.452 175.900 -0.239 0.000 1.138 84 Y CA 0.022 58.013 58.100 -0.182 0.000 1.042 84 Y CB 2.100 40.339 38.460 -0.368 0.000 1.302 84 Y HN 0.931 nan 8.280 nan 0.000 0.439 85 T N 6.958 121.161 114.554 -0.585 0.000 2.728 85 T HA 0.461 4.811 4.350 0.000 0.000 0.296 85 T C -0.417 174.076 174.700 -0.345 0.000 0.940 85 T CA -0.338 61.529 62.100 -0.388 0.000 1.013 85 T CB -0.089 68.595 68.868 -0.306 0.000 0.912 85 T HN 0.387 nan 8.240 nan 0.000 0.484 86 L N 4.202 125.343 121.223 -0.137 0.000 2.255 86 L HA 0.435 4.775 4.340 0.000 0.000 0.289 86 L C 0.485 177.439 176.870 0.140 0.000 1.046 86 L CA -0.603 54.258 54.840 0.037 0.000 0.816 86 L CB 0.649 42.762 42.059 0.090 0.000 1.197 86 L HN 0.579 nan 8.230 nan 0.000 0.427 87 D N 2.282 122.693 120.400 0.018 0.000 2.217 87 D HA 0.180 4.820 4.640 0.000 0.000 0.243 87 D C 0.977 177.012 176.300 -0.441 0.000 1.054 87 D CA -0.300 53.615 54.000 -0.141 0.000 0.838 87 D CB 2.578 43.290 40.800 -0.147 0.000 1.162 87 D HN 0.607 nan 8.370 nan 0.000 0.472 88 G N 3.595 111.769 108.800 -1.042 0.000 2.513 88 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 88 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 88 G C 1.104 175.634 174.900 -0.616 0.000 1.160 88 G CA 0.691 44.847 45.100 -1.572 0.000 0.767 88 G HN 0.614 nan 8.290 nan 0.000 0.571 89 D N 0.654 120.844 120.400 -0.350 0.000 2.144 89 D HA -0.092 4.548 4.640 0.000 0.000 0.200 89 D C 2.330 178.558 176.300 -0.120 0.000 0.978 89 D CA 0.851 54.753 54.000 -0.164 0.000 0.833 89 D CB -0.081 40.655 40.800 -0.107 0.000 0.961 89 D HN 0.155 nan 8.370 nan 0.000 0.470 90 N N 1.028 119.651 118.700 -0.127 0.000 2.106 90 N HA -0.096 4.644 4.740 0.000 0.000 0.188 90 N C 1.933 177.424 175.510 -0.032 0.000 1.029 90 N CA 0.458 53.471 53.050 -0.062 0.000 0.848 90 N CB -0.315 38.141 38.487 -0.051 0.000 1.007 90 N HN 0.201 nan 8.380 nan 0.000 0.423 91 I N 1.075 121.619 120.570 -0.045 0.000 2.286 91 I HA -0.147 4.023 4.170 0.000 0.000 0.248 91 I C 1.822 177.950 176.117 0.019 0.000 1.115 91 I CA 0.949 62.277 61.300 0.045 0.000 1.392 91 I CB -0.765 37.351 38.000 0.193 0.000 1.065 91 I HN 0.137 nan 8.210 nan 0.000 0.418 92 R N 0.439 120.909 120.500 -0.051 0.000 2.357 92 R HA -0.084 4.256 4.340 0.000 0.000 0.202 92 R C 1.510 177.798 176.300 -0.020 0.000 1.047 92 R CA 0.452 56.523 56.100 -0.049 0.000 1.034 92 R CB -0.011 30.230 30.300 -0.099 0.000 0.875 92 R HN 0.549 nan 8.270 nan 0.000 0.473 93 Q N -1.289 118.507 119.800 -0.007 0.000 2.282 93 Q HA 0.148 4.488 4.340 0.000 0.000 0.206 93 Q C 0.802 176.814 176.000 0.020 0.000 0.878 93 Q CA 0.132 55.939 55.803 0.007 0.000 0.944 93 Q CB 1.583 30.325 28.738 0.006 0.000 1.100 93 Q HN 0.346 nan 8.270 nan 0.000 0.509 94 G N 0.149 108.967 108.800 0.029 0.000 3.009 94 G HA2 0.004 3.964 3.960 0.000 0.000 0.183 94 G HA3 0.004 3.964 3.960 0.000 0.000 0.183 94 G C 0.510 175.440 174.900 0.050 0.000 1.613 94 G CA -0.270 44.856 45.100 0.043 0.000 0.910 94 G HN 0.122 nan 8.290 nan 0.000 0.785 95 L N 1.108 122.373 121.223 0.071 0.000 2.051 95 L HA 0.004 4.345 4.340 0.000 0.000 0.214 95 L C 0.992 177.901 176.870 0.065 0.000 1.076 95 L CA 2.109 56.995 54.840 0.078 0.000 0.758 95 L CB -0.335 41.791 42.059 0.111 0.000 0.890 95 L HN 0.285 nan 8.230 nan 0.000 0.433 96 N N -0.622 118.115 118.700 0.060 0.000 2.328 96 N HA 0.052 4.792 4.740 0.000 0.000 0.247 96 N C 1.071 176.580 175.510 -0.002 0.000 1.165 96 N CA 0.407 53.480 53.050 0.038 0.000 0.873 96 N CB 0.134 38.660 38.487 0.065 0.000 1.125 96 N HN 0.579 nan 8.380 nan 0.000 0.513 97 K N 0.484 120.887 120.400 0.006 0.000 2.280 97 K HA -0.090 4.230 4.320 0.000 0.000 0.202 97 K C 0.620 177.214 176.600 -0.010 0.000 1.047 97 K CA 1.218 57.502 56.287 -0.003 0.000 0.942 97 K CB -0.089 32.417 32.500 0.010 0.000 0.739 97 K HN -0.003 nan 8.250 nan 0.000 0.457 98 N N 1.228 119.925 118.700 -0.006 0.000 2.322 98 N HA 0.090 4.831 4.740 0.000 0.000 0.216 98 N C -0.678 174.819 175.510 -0.020 0.000 1.144 98 N CA -0.092 52.954 53.050 -0.006 0.000 0.830 98 N CB 0.105 38.595 38.487 0.005 0.000 1.034 98 N HN 0.215 nan 8.380 nan 0.000 0.484 99 L N -0.380 120.812 121.223 -0.052 0.000 2.385 99 L HA 0.661 5.002 4.340 0.000 0.000 0.273 99 L C 0.835 177.601 176.870 -0.173 0.000 0.990 99 L CA -1.110 53.677 54.840 -0.088 0.000 0.821 99 L CB 2.153 44.159 42.059 -0.089 0.000 1.279 99 L HN 0.125 nan 8.230 nan 0.000 0.412 100 G N 0.877 109.592 108.800 -0.143 0.000 2.714 100 G HA2 0.315 4.275 3.960 0.000 0.000 0.197 100 G HA3 0.315 4.275 3.960 0.000 0.000 0.197 100 G C -0.168 174.519 174.900 -0.355 0.000 1.449 100 G CA -0.027 44.975 45.100 -0.163 0.000 1.065 100 G HN 0.459 nan 8.290 nan 0.000 0.575 101 F N 0.680 120.656 119.950 0.044 0.000 2.683 101 F HA 0.272 4.799 4.527 0.000 0.000 0.306 101 F C 1.654 177.498 175.800 0.073 0.000 1.102 101 F CA -0.332 57.696 58.000 0.046 0.000 1.244 101 F CB 0.357 39.368 39.000 0.018 0.000 1.029 101 F HN 0.292 nan 8.300 nan 0.000 0.545 102 S N 0.462 116.271 115.700 0.182 0.000 2.569 102 S HA 0.047 4.517 4.470 0.000 0.000 0.274 102 S C -1.606 173.100 174.600 0.177 0.000 1.353 102 S CA -0.856 57.434 58.200 0.151 0.000 1.023 102 S CB 0.835 64.090 63.200 0.093 0.000 0.876 102 S HN -0.059 nan 8.310 nan 0.000 0.540 103 P HA -0.117 nan 4.420 nan 0.000 0.216 103 P C 1.124 178.493 177.300 0.116 0.000 1.153 103 P CA 1.453 64.654 63.100 0.169 0.000 0.858 103 P CB -0.029 31.657 31.700 -0.024 0.000 0.789 104 E N -0.647 119.591 120.200 0.063 0.000 2.077 104 E HA -0.170 4.180 4.350 0.000 0.000 0.193 104 E C 1.714 178.350 176.600 0.061 0.000 0.989 104 E CA 1.338 57.765 56.400 0.045 0.000 0.800 104 E CB -0.895 28.821 29.700 0.026 0.000 0.746 104 E HN 0.279 nan 8.360 nan 0.000 0.452 105 D N -0.197 120.240 120.400 0.061 0.000 2.149 105 D HA -0.043 4.597 4.640 0.000 0.000 0.201 105 D C 1.828 178.154 176.300 0.044 0.000 0.972 105 D CA 0.705 54.722 54.000 0.029 0.000 0.835 105 D CB -0.074 40.714 40.800 -0.020 0.000 0.966 105 D HN 0.083 nan 8.370 nan 0.000 0.476 106 R N 0.519 121.086 120.500 0.111 0.000 2.092 106 R HA -0.084 4.256 4.340 0.000 0.000 0.231 106 R C 2.156 178.576 176.300 0.200 0.000 1.119 106 R CA 1.050 57.248 56.100 0.164 0.000 0.970 106 R CB -0.126 30.321 30.300 0.246 0.000 0.864 106 R HN 0.302 nan 8.270 nan 0.000 0.440 107 E N 1.206 121.524 120.200 0.198 0.000 2.051 107 E HA -0.266 4.084 4.350 0.000 0.000 0.192 107 E C 1.869 178.530 176.600 0.102 0.000 0.991 107 E CA 1.529 58.017 56.400 0.146 0.000 0.799 107 E CB 0.070 29.824 29.700 0.089 0.000 0.748 107 E HN 0.135 nan 8.360 nan 0.000 0.449 108 E N 1.058 121.305 120.200 0.079 0.000 2.077 108 E HA -0.222 4.129 4.350 0.000 0.000 0.193 108 E C 1.809 178.460 176.600 0.085 0.000 0.989 108 E CA 1.604 58.042 56.400 0.063 0.000 0.800 108 E CB -0.435 29.290 29.700 0.042 0.000 0.746 108 E HN 0.379 nan 8.360 nan 0.000 0.452 109 N N -0.289 118.471 118.700 0.101 0.000 2.043 109 N HA -0.172 4.568 4.740 0.000 0.000 0.193 109 N C 1.762 177.391 175.510 0.199 0.000 1.037 109 N CA 2.082 55.224 53.050 0.154 0.000 0.851 109 N CB -0.038 38.533 38.487 0.140 0.000 1.027 109 N HN 0.147 nan 8.380 nan 0.000 0.422 110 V N 1.524 121.560 119.914 0.202 0.000 2.379 110 V HA -0.128 3.993 4.120 0.000 0.000 0.245 110 V C 2.700 178.891 176.094 0.161 0.000 1.044 110 V CA 1.336 63.768 62.300 0.221 0.000 1.036 110 V CB -0.650 31.346 31.823 0.288 0.000 0.664 110 V HN 0.352 nan 8.190 nan 0.000 0.453 111 R N 0.046 120.609 120.500 0.104 0.000 2.083 111 R HA -0.176 4.164 4.340 0.000 0.000 0.237 111 R C 2.573 178.915 176.300 0.070 0.000 1.137 111 R CA 1.772 57.908 56.100 0.061 0.000 0.951 111 R CB -0.175 30.149 30.300 0.039 0.000 0.851 111 R HN 0.431 nan 8.270 nan 0.000 0.434 112 R N -0.091 120.457 120.500 0.080 0.000 2.070 112 R HA -0.149 4.191 4.340 0.000 0.000 0.233 112 R C 2.326 178.683 176.300 0.096 0.000 1.137 112 R CA 1.549 57.699 56.100 0.083 0.000 0.945 112 R CB -0.463 29.891 30.300 0.090 0.000 0.845 112 R HN 0.197 nan 8.270 nan 0.000 0.430 113 I N 0.844 121.456 120.570 0.069 0.000 2.394 113 I HA -0.174 3.996 4.170 0.000 0.000 0.251 113 I C 2.145 178.351 176.117 0.148 0.000 1.136 113 I CA 0.980 62.285 61.300 0.008 0.000 1.425 113 I CB -0.368 37.375 38.000 -0.429 0.000 1.079 113 I HN 0.147 nan 8.210 nan 0.000 0.425 114 A N -0.172 122.800 122.820 0.253 0.000 1.902 114 A HA -0.189 4.131 4.320 0.000 0.000 0.217 114 A C 2.197 179.905 177.584 0.208 0.000 1.181 114 A CA 1.633 53.882 52.037 0.354 0.000 0.623 114 A CB -0.568 18.528 19.000 0.161 0.000 0.818 114 A HN 0.435 nan 8.150 nan 0.000 0.443 115 E N -0.186 120.078 120.200 0.107 0.000 2.110 115 E HA -0.108 4.242 4.350 0.000 0.000 0.193 115 E C 2.170 178.830 176.600 0.100 0.000 0.988 115 E CA 1.311 57.743 56.400 0.054 0.000 0.804 115 E CB -0.442 29.283 29.700 0.041 0.000 0.745 115 E HN 0.426 nan 8.360 nan 0.000 0.458 116 V N 1.444 121.453 119.914 0.158 0.000 2.379 116 V HA -0.175 3.945 4.120 0.000 0.000 0.245 116 V C 2.434 178.737 176.094 0.349 0.000 1.044 116 V CA 1.550 63.988 62.300 0.231 0.000 1.036 116 V CB -0.723 31.250 31.823 0.251 0.000 0.664 116 V HN 0.219 nan 8.190 nan 0.000 0.453 117 A N -0.284 122.734 122.820 0.329 0.000 1.902 117 A HA -0.260 4.060 4.320 0.000 0.000 0.217 117 A C 2.346 180.184 177.584 0.423 0.000 1.181 117 A CA 2.092 54.368 52.037 0.400 0.000 0.623 117 A CB -0.515 18.750 19.000 0.442 0.000 0.818 117 A HN 0.465 nan 8.150 nan 0.000 0.443 118 K N -0.294 120.243 120.400 0.229 0.000 2.074 118 K HA -0.157 4.163 4.320 0.000 0.000 0.209 118 K C 1.873 178.522 176.600 0.082 0.000 1.048 118 K CA 1.683 57.941 56.287 -0.048 0.000 0.926 118 K CB -0.338 31.979 32.500 -0.304 0.000 0.713 118 K HN 0.539 nan 8.250 nan 0.000 0.444 119 L N -0.508 120.779 121.223 0.107 0.000 2.027 119 L HA -0.130 4.210 4.340 0.000 0.000 0.206 119 L C 2.349 179.245 176.870 0.043 0.000 1.074 119 L CA 1.051 55.921 54.840 0.049 0.000 0.745 119 L CB -0.501 41.554 42.059 -0.007 0.000 0.898 119 L HN 0.066 nan 8.230 nan 0.000 0.433 120 F N 0.371 120.368 119.950 0.078 0.000 2.161 120 F HA -0.237 4.290 4.527 0.000 0.000 0.300 120 F C 2.573 178.425 175.800 0.086 0.000 1.089 120 F CA 1.387 59.431 58.000 0.074 0.000 1.282 120 F CB -0.535 38.523 39.000 0.097 0.000 1.010 120 F HN 0.017 nan 8.300 nan 0.000 0.485 121 A N -0.490 122.514 122.820 0.308 0.000 1.873 121 A HA -0.230 4.090 4.320 0.000 0.000 0.215 121 A C 1.901 179.635 177.584 0.250 0.000 1.186 121 A CA 1.933 54.111 52.037 0.236 0.000 0.616 121 A CB -1.009 18.169 19.000 0.297 0.000 0.823 121 A HN 0.341 nan 8.150 nan 0.000 0.442 122 D N -0.032 120.506 120.400 0.229 0.000 2.182 122 D HA -0.043 4.598 4.640 0.000 0.000 0.201 122 D C 1.815 178.248 176.300 0.222 0.000 0.986 122 D CA 1.387 55.521 54.000 0.224 0.000 0.847 122 D CB -0.159 40.682 40.800 0.069 0.000 0.942 122 D HN 0.347 nan 8.370 nan 0.000 0.467 123 A N -1.079 121.813 122.820 0.120 0.000 2.209 123 A HA 0.378 4.698 4.320 0.000 0.000 0.212 123 A C 1.886 179.541 177.584 0.119 0.000 1.158 123 A CA 1.278 53.355 52.037 0.067 0.000 0.742 123 A CB -0.383 18.589 19.000 -0.047 0.000 0.790 123 A HN 0.470 nan 8.150 nan 0.000 0.472 124 G N -2.532 106.325 108.800 0.094 0.000 2.179 124 G HA2 -0.138 3.822 3.960 0.000 0.000 0.220 124 G HA3 -0.138 3.822 3.960 0.000 0.000 0.220 124 G C -0.116 174.674 174.900 -0.183 0.000 0.990 124 G CA 0.143 45.114 45.100 -0.215 0.000 0.646 124 G HN 0.324 nan 8.290 nan 0.000 0.517 125 L N 0.675 121.894 121.223 -0.006 0.000 2.399 125 L HA 0.686 5.026 4.340 0.000 0.000 0.265 125 L C 0.876 177.783 176.870 0.061 0.000 1.089 125 L CA -0.783 54.101 54.840 0.074 0.000 0.802 125 L CB 1.746 43.949 42.059 0.240 0.000 1.180 125 L HN -0.031 nan 8.230 nan 0.000 0.454 126 V N 1.393 121.346 119.914 0.066 0.000 2.408 126 V HA 0.146 4.266 4.120 0.000 0.000 0.267 126 V C -0.078 176.066 176.094 0.084 0.000 1.047 126 V CA -0.498 61.843 62.300 0.068 0.000 0.937 126 V CB 1.022 32.879 31.823 0.056 0.000 0.999 126 V HN 0.818 nan 8.190 nan 0.000 0.472 127 C N 7.953 127.307 119.300 0.091 0.000 2.295 127 C HA 0.681 5.141 4.460 0.000 0.000 0.331 127 C C -0.054 174.935 174.990 -0.002 0.000 1.280 127 C CA -0.676 58.367 59.018 0.042 0.000 1.746 127 C CB -0.818 26.989 27.740 0.112 0.000 2.328 127 C HN 0.783 nan 8.230 nan 0.000 0.521 128 I N 6.378 126.912 120.570 -0.060 0.000 2.355 128 I HA 0.323 4.493 4.170 0.000 0.000 0.288 128 I C 0.721 176.758 176.117 -0.134 0.000 0.999 128 I CA 0.088 61.336 61.300 -0.087 0.000 1.163 128 I CB 1.688 39.637 38.000 -0.085 0.000 1.316 128 I HN 0.739 nan 8.210 nan 0.000 0.454 129 T N 1.742 116.171 114.554 -0.208 0.000 2.875 129 T HA 0.568 4.918 4.350 0.000 0.000 0.284 129 T C 0.147 174.691 174.700 -0.261 0.000 0.995 129 T CA -0.698 61.218 62.100 -0.306 0.000 1.060 129 T CB 1.366 69.772 68.868 -0.769 0.000 0.967 129 T HN 0.569 nan 8.240 nan 0.000 0.476 130 S N 2.394 118.082 115.700 -0.020 0.000 2.158 130 S HA 0.504 4.974 4.470 0.000 0.000 0.160 130 S C -0.880 173.738 174.600 0.031 0.000 1.693 130 S CA -0.892 57.282 58.200 -0.043 0.000 1.251 130 S CB -0.687 62.465 63.200 -0.080 0.000 1.153 130 S HN 0.664 nan 8.310 nan 0.000 0.439 131 F N 0.788 120.560 119.950 -0.296 0.000 2.508 131 F HA 0.528 5.055 4.527 0.000 0.000 0.325 131 F C 1.582 177.350 175.800 -0.054 0.000 1.090 131 F CA -1.464 56.439 58.000 -0.162 0.000 0.945 131 F CB 1.175 40.062 39.000 -0.189 0.000 1.156 131 F HN 0.217 nan 8.300 nan 0.000 0.463 132 I N 1.069 121.716 120.570 0.128 0.000 2.185 132 I HA -0.326 3.845 4.170 0.000 0.000 0.246 132 I C 1.145 177.431 176.117 0.282 0.000 1.088 132 I CA 1.275 62.667 61.300 0.153 0.000 1.347 132 I CB -0.660 37.376 38.000 0.060 0.000 1.041 132 I HN 0.776 nan 8.210 nan 0.000 0.415 133 S N 0.269 116.145 115.700 0.293 0.000 3.254 133 S HA -0.123 4.348 4.470 0.000 0.000 0.327 133 S C -1.248 173.425 174.600 0.122 0.000 0.892 133 S CA 0.354 58.739 58.200 0.308 0.000 1.357 133 S CB -1.398 62.177 63.200 0.625 0.000 1.022 133 S HN 0.403 nan 8.310 nan 0.000 0.524 134 P HA 0.102 nan 4.420 nan 0.000 0.241 134 P C -0.385 176.602 177.300 -0.522 0.000 1.191 134 P CA 0.675 63.522 63.100 -0.422 0.000 0.771 134 P CB -0.066 31.312 31.700 -0.537 0.000 0.929 135 Y N -0.777 119.468 120.300 -0.093 0.000 2.328 135 Y HA 0.287 4.837 4.550 0.000 0.000 0.336 135 Y C 1.948 177.781 175.900 -0.112 0.000 0.960 135 Y CA -0.891 57.147 58.100 -0.102 0.000 1.134 135 Y CB 0.628 39.065 38.460 -0.039 0.000 1.166 135 Y HN -0.334 nan 8.280 nan 0.000 0.464 136 T N 0.778 115.340 114.554 0.013 0.000 2.684 136 T HA -0.235 4.115 4.350 0.000 0.000 0.267 136 T C 1.847 176.513 174.700 -0.057 0.000 1.036 136 T CA 1.854 63.919 62.100 -0.058 0.000 1.148 136 T CB -0.015 68.810 68.868 -0.073 0.000 0.863 136 T HN 0.702 nan 8.240 nan 0.000 0.436 137 Q N 0.116 119.895 119.800 -0.034 0.000 2.226 137 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 137 Q C 1.356 177.316 176.000 -0.068 0.000 0.975 137 Q CA 1.249 57.017 55.803 -0.057 0.000 0.866 137 Q CB 0.004 28.711 28.738 -0.053 0.000 0.915 137 Q HN 0.515 nan 8.270 nan 0.000 0.440 138 D N -0.682 119.703 120.400 -0.026 0.000 2.240 138 D HA -0.035 4.605 4.640 0.000 0.000 0.206 138 D C 1.764 177.965 176.300 -0.166 0.000 0.963 138 D CA 0.521 54.498 54.000 -0.039 0.000 0.863 138 D CB -0.018 40.830 40.800 0.079 0.000 0.973 138 D HN 0.208 nan 8.370 nan 0.000 0.501 139 R N 0.752 121.142 120.500 -0.184 0.000 2.092 139 R HA -0.020 4.320 4.340 0.000 0.000 0.231 139 R C 1.796 177.842 176.300 -0.424 0.000 1.119 139 R CA 0.728 56.599 56.100 -0.383 0.000 0.970 139 R CB -0.170 30.006 30.300 -0.207 0.000 0.864 139 R HN 0.107 nan 8.270 nan 0.000 0.440 140 N N 0.985 119.523 118.700 -0.271 0.000 2.084 140 N HA -0.199 4.541 4.740 0.000 0.000 0.190 140 N C 1.422 176.741 175.510 -0.319 0.000 1.030 140 N CA 1.157 54.047 53.050 -0.266 0.000 0.849 140 N CB -0.662 37.726 38.487 -0.164 0.000 1.012 140 N HN 0.333 nan 8.380 nan 0.000 0.423 141 N N 0.704 119.249 118.700 -0.260 0.000 2.166 141 N HA -0.125 4.615 4.740 0.000 0.000 0.186 141 N C 1.516 176.846 175.510 -0.302 0.000 1.019 141 N CA 1.198 54.111 53.050 -0.229 0.000 0.856 141 N CB 0.039 38.436 38.487 -0.150 0.000 0.993 141 N HN 0.192 nan 8.380 nan 0.000 0.426 142 A N 1.819 124.380 122.820 -0.432 0.000 1.877 142 A HA -0.177 4.143 4.320 0.000 0.000 0.216 142 A C 2.275 179.427 177.584 -0.720 0.000 1.186 142 A CA 1.251 52.981 52.037 -0.512 0.000 0.620 142 A CB -0.780 17.701 19.000 -0.866 0.000 0.822 142 A HN 0.383 nan 8.150 nan 0.000 0.443 143 R N -0.421 119.315 120.500 -1.274 0.000 2.083 143 R HA -0.207 4.133 4.340 0.000 0.000 0.237 143 R C 2.385 178.354 176.300 -0.553 0.000 1.137 143 R CA 2.015 57.269 56.100 -1.410 0.000 0.951 143 R CB -0.331 29.360 30.300 -1.016 0.000 0.851 143 R HN 0.719 nan 8.270 nan 0.000 0.434 144 Q N 0.016 119.590 119.800 -0.375 0.000 2.119 144 Q HA -0.146 4.194 4.340 0.000 0.000 0.201 144 Q C 2.279 178.183 176.000 -0.160 0.000 0.972 144 Q CA 1.435 57.109 55.803 -0.214 0.000 0.847 144 Q CB -0.112 28.520 28.738 -0.176 0.000 0.903 144 Q HN 0.429 nan 8.270 nan 0.000 0.433 145 I N 0.295 120.763 120.570 -0.169 0.000 2.185 145 I HA -0.343 3.827 4.170 0.000 0.000 0.246 145 I C 1.930 177.944 176.117 -0.172 0.000 1.088 145 I CA 1.624 62.829 61.300 -0.157 0.000 1.347 145 I CB -0.180 37.724 38.000 -0.160 0.000 1.041 145 I HN 0.252 nan 8.210 nan 0.000 0.415 146 H N -0.138 118.840 119.070 -0.153 0.000 2.372 146 H HA -0.067 4.489 4.556 0.000 0.000 0.301 146 H C 2.159 177.448 175.328 -0.063 0.000 1.065 146 H CA 1.156 57.166 56.048 -0.064 0.000 1.364 146 H CB -0.020 29.741 29.762 -0.001 0.000 1.406 146 H HN 0.311 nan 8.280 nan 0.000 0.521 147 E N -0.093 120.111 120.200 0.008 0.000 2.058 147 E HA -0.154 4.196 4.350 0.000 0.000 0.194 147 E C 2.449 179.031 176.600 -0.031 0.000 0.997 147 E CA 0.985 57.373 56.400 -0.020 0.000 0.801 147 E CB -0.301 29.365 29.700 -0.058 0.000 0.746 147 E HN 0.564 nan 8.360 nan 0.000 0.450 148 G N 0.622 109.389 108.800 -0.055 0.000 2.498 148 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 148 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 148 G C 1.332 176.195 174.900 -0.062 0.000 1.119 148 G CA 0.735 45.797 45.100 -0.063 0.000 0.766 148 G HN 0.324 nan 8.290 nan 0.000 0.552 149 A N -0.652 122.138 122.820 -0.050 0.000 2.390 149 A HA 0.545 4.865 4.320 0.000 0.000 0.232 149 A C 1.455 179.033 177.584 -0.009 0.000 1.233 149 A CA 0.960 52.972 52.037 -0.041 0.000 0.907 149 A CB 0.087 19.058 19.000 -0.049 0.000 0.967 149 A HN 0.542 nan 8.150 nan 0.000 0.512 150 S N -1.226 114.475 115.700 0.002 0.000 3.641 150 S HA -0.149 4.321 4.470 0.000 0.000 0.346 150 S C -0.100 174.543 174.600 0.071 0.000 1.074 150 S CA 0.888 59.102 58.200 0.023 0.000 1.026 150 S CB -1.958 61.243 63.200 0.002 0.000 0.908 150 S HN 0.539 nan 8.310 nan 0.000 0.479 151 L N 0.953 122.240 121.223 0.107 0.000 2.307 151 L HA 0.482 4.822 4.340 0.000 0.000 0.284 151 L C -2.156 174.793 176.870 0.132 0.000 1.023 151 L CA -2.475 52.473 54.840 0.180 0.000 0.810 151 L CB 0.964 43.176 42.059 0.254 0.000 1.231 151 L HN -0.129 nan 8.230 nan 0.000 0.423 152 P HA 0.006 nan 4.420 nan 0.000 0.264 152 P C -1.213 175.841 177.300 -0.411 0.000 1.193 152 P CA 0.324 63.288 63.100 -0.226 0.000 0.763 152 P CB 0.221 31.798 31.700 -0.205 0.000 0.810 153 F N 4.447 123.935 119.950 -0.771 0.000 2.539 153 F HA 0.558 5.085 4.527 0.000 0.000 0.318 153 F C -1.358 174.005 175.800 -0.728 0.000 1.135 153 F CA -0.785 56.812 58.000 -0.672 0.000 0.915 153 F CB 0.970 39.708 39.000 -0.437 0.000 1.176 153 F HN 0.136 nan 8.300 nan 0.000 0.440 154 F N 4.707 124.402 119.950 -0.426 0.000 2.434 154 F HA 0.275 4.802 4.527 -0.000 0.000 0.355 154 F C -0.119 175.488 175.800 -0.321 0.000 1.115 154 F CA -0.835 57.024 58.000 -0.235 0.000 1.010 154 F CB 1.478 40.401 39.000 -0.128 0.000 1.234 154 F HN 0.426 nan 8.300 nan 0.000 0.439 155 E N 3.714 123.928 120.200 0.024 0.000 2.129 155 E HA 0.360 4.710 4.350 0.000 0.000 0.283 155 E C -1.202 175.505 176.600 0.179 0.000 1.080 155 E CA -0.343 56.130 56.400 0.122 0.000 0.867 155 E CB 0.963 30.797 29.700 0.223 0.000 1.056 155 E HN 0.411 nan 8.360 nan 0.000 0.404 156 V N 6.530 126.556 119.914 0.185 0.000 2.347 156 V HA 0.169 4.289 4.120 0.000 0.000 0.280 156 V C -0.229 176.032 176.094 0.279 0.000 1.021 156 V CA -0.800 61.606 62.300 0.176 0.000 0.847 156 V CB 0.695 32.573 31.823 0.091 0.000 0.990 156 V HN 0.585 nan 8.190 nan 0.000 0.444 157 F N 6.505 126.517 119.950 0.103 0.000 2.438 157 F HA 0.415 4.942 4.527 0.000 0.000 0.360 157 F C 0.127 175.965 175.800 0.064 0.000 1.118 157 F CA -0.939 57.132 58.000 0.118 0.000 1.164 157 F CB 1.025 40.100 39.000 0.125 0.000 1.131 157 F HN 0.244 nan 8.300 nan 0.000 0.527 158 V N 6.687 126.768 119.914 0.277 0.000 2.322 158 V HA 0.105 4.225 4.120 0.000 0.000 0.258 158 V C -0.368 175.614 176.094 -0.187 0.000 1.074 158 V CA -0.441 61.854 62.300 -0.009 0.000 0.909 158 V CB 0.586 32.423 31.823 0.025 0.000 1.090 158 V HN 0.590 nan 8.190 nan 0.000 0.486 159 D N 4.710 124.812 120.400 -0.498 0.000 2.441 159 D HA 0.632 5.272 4.640 0.000 0.000 0.231 159 D C -0.256 175.830 176.300 -0.358 0.000 1.073 159 D CA -0.073 53.472 54.000 -0.758 0.000 0.850 159 D CB 1.504 41.478 40.800 -1.377 0.000 1.062 159 D HN 0.606 nan 8.370 nan 0.000 0.524 160 A N 4.395 127.081 122.820 -0.223 0.000 2.374 160 A HA 0.705 5.025 4.320 0.000 0.000 0.305 160 A C -2.612 174.905 177.584 -0.112 0.000 1.053 160 A CA -1.363 50.580 52.037 -0.157 0.000 0.726 160 A CB 1.402 20.316 19.000 -0.143 0.000 1.229 160 A HN 0.441 nan 8.150 nan 0.000 0.431 161 P HA 0.049 nan 4.420 nan 0.000 0.268 161 P C 1.014 178.272 177.300 -0.069 0.000 1.208 161 P CA -0.335 62.749 63.100 -0.025 0.000 0.777 161 P CB 0.678 32.405 31.700 0.044 0.000 0.875 162 L N 2.748 123.970 121.223 -0.001 0.000 1.990 162 L HA -0.238 4.102 4.340 0.000 0.000 0.213 162 L C 2.708 179.496 176.870 -0.136 0.000 1.072 162 L CA 2.072 56.890 54.840 -0.036 0.000 0.755 162 L CB -1.478 40.611 42.059 0.049 0.000 0.889 162 L HN 0.589 nan 8.230 nan 0.000 0.432 163 H N -1.787 117.216 119.070 -0.111 0.000 2.421 163 H HA -0.091 4.465 4.556 0.000 0.000 0.298 163 H C 2.015 177.251 175.328 -0.152 0.000 1.087 163 H CA 1.854 57.822 56.048 -0.133 0.000 1.330 163 H CB -0.874 28.841 29.762 -0.079 0.000 1.388 163 H HN 0.321 nan 8.280 nan 0.000 0.526 164 V N 1.060 120.474 119.914 -0.833 0.000 2.358 164 V HA -0.256 3.864 4.120 0.000 0.000 0.246 164 V C 3.039 178.930 176.094 -0.339 0.000 1.047 164 V CA 1.642 63.589 62.300 -0.589 0.000 1.035 164 V CB -0.697 30.849 31.823 -0.462 0.000 0.658 164 V HN 0.569 nan 8.190 nan 0.000 0.452 165 C N -0.634 118.479 119.300 -0.311 0.000 2.457 165 C HA -0.102 4.359 4.460 0.000 0.000 0.278 165 C C 2.684 177.374 174.990 -0.501 0.000 1.309 165 C CA 0.908 59.765 59.018 -0.267 0.000 1.735 165 C CB -0.763 26.889 27.740 -0.147 0.000 1.992 165 C HN 0.648 nan 8.230 nan 0.000 0.493 166 E N 0.460 120.206 120.200 -0.757 0.000 2.150 166 E HA -0.240 4.110 4.350 0.000 0.000 0.193 166 E C 2.241 178.643 176.600 -0.330 0.000 0.985 166 E CA 0.808 56.704 56.400 -0.839 0.000 0.814 166 E CB -0.112 29.206 29.700 -0.638 0.000 0.752 166 E HN 0.687 nan 8.360 nan 0.000 0.466 167 Q N 0.318 119.973 119.800 -0.242 0.000 2.049 167 Q HA -0.153 4.188 4.340 0.000 0.000 0.198 167 Q C 2.127 178.065 176.000 -0.103 0.000 0.971 167 Q CA 1.147 56.870 55.803 -0.134 0.000 0.833 167 Q CB 0.110 28.773 28.738 -0.124 0.000 0.896 167 Q HN 0.126 nan 8.270 nan 0.000 0.434 168 R N 0.793 121.224 120.500 -0.116 0.000 2.096 168 R HA -0.150 4.190 4.340 0.000 0.000 0.240 168 R C 0.507 176.793 176.300 -0.025 0.000 1.139 168 R CA 1.078 57.139 56.100 -0.065 0.000 0.952 168 R CB -0.488 29.776 30.300 -0.060 0.000 0.854 168 R HN 0.305 nan 8.270 nan 0.000 0.436 169 D N 0.436 120.833 120.400 -0.005 0.000 2.903 169 D HA -0.147 4.494 4.640 0.000 0.000 0.210 169 D C 0.873 177.209 176.300 0.060 0.000 1.263 169 D CA 0.557 54.616 54.000 0.098 0.000 0.661 169 D CB -0.423 40.420 40.800 0.071 0.000 0.936 169 D HN 0.103 nan 8.370 nan 0.000 0.392 170 V N 1.274 121.223 119.914 0.059 0.000 2.392 170 V HA -0.209 3.911 4.120 0.000 0.000 0.249 170 V C 1.846 177.947 176.094 0.012 0.000 1.059 170 V CA 2.222 64.537 62.300 0.023 0.000 1.051 170 V CB -0.026 31.807 31.823 0.016 0.000 0.658 170 V HN 0.391 nan 8.190 nan 0.000 0.455 171 K N -0.688 119.721 120.400 0.016 0.000 2.373 171 K HA 0.398 4.718 4.320 0.000 0.000 0.202 171 K C 1.173 177.755 176.600 -0.030 0.000 1.025 171 K CA 0.562 56.843 56.287 -0.009 0.000 1.115 171 K CB 0.576 33.070 32.500 -0.011 0.000 0.858 171 K HN 0.634 nan 8.250 nan 0.000 0.525 172 G N 1.342 110.128 108.800 -0.024 0.000 2.162 172 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 172 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 172 G C 0.770 175.602 174.900 -0.115 0.000 0.976 172 G CA 0.422 45.494 45.100 -0.047 0.000 0.655 172 G HN 0.255 nan 8.290 nan 0.000 0.533 173 L N -1.535 119.575 121.223 -0.189 0.000 2.093 173 L HA -0.006 4.334 4.340 0.000 0.000 0.208 173 L C 2.561 178.995 176.870 -0.726 0.000 1.085 173 L CA 1.466 56.027 54.840 -0.466 0.000 0.755 173 L CB -0.472 41.263 42.059 -0.541 0.000 0.904 173 L HN 0.306 nan 8.230 nan 0.000 0.435 174 Y N 0.052 120.081 120.300 -0.451 0.000 2.200 174 Y HA -0.196 4.354 4.550 0.000 0.000 0.290 174 Y C 2.754 178.509 175.900 -0.242 0.000 1.137 174 Y CA 1.168 59.045 58.100 -0.371 0.000 1.163 174 Y CB -0.253 38.099 38.460 -0.179 0.000 0.988 174 Y HN -0.008 nan 8.280 nan 0.000 0.518 175 K N 1.156 121.544 120.400 -0.020 0.000 2.009 175 K HA -0.228 4.092 4.320 0.000 0.000 0.210 175 K C 1.845 178.394 176.600 -0.086 0.000 1.049 175 K CA 1.759 58.022 56.287 -0.040 0.000 0.929 175 K CB -0.268 32.212 32.500 -0.033 0.000 0.714 175 K HN 0.317 nan 8.250 nan 0.000 0.440 176 K N -0.101 120.215 120.400 -0.141 0.000 2.032 176 K HA -0.139 4.181 4.320 0.000 0.000 0.209 176 K C 2.189 178.689 176.600 -0.166 0.000 1.048 176 K CA 1.501 57.699 56.287 -0.150 0.000 0.927 176 K CB -0.215 32.179 32.500 -0.176 0.000 0.712 176 K HN 0.196 nan 8.250 nan 0.000 0.441 177 A N 1.455 124.108 122.820 -0.278 0.000 1.933 177 A HA -0.143 4.177 4.320 0.000 0.000 0.218 177 A C 2.000 179.533 177.584 -0.085 0.000 1.175 177 A CA 1.209 53.109 52.037 -0.229 0.000 0.628 177 A CB -0.258 18.485 19.000 -0.430 0.000 0.814 177 A HN 0.114 nan 8.150 nan 0.000 0.444 178 R N -0.364 120.101 120.500 -0.058 0.000 2.115 178 R HA 0.020 4.360 4.340 0.000 0.000 0.230 178 R C 2.142 178.433 176.300 -0.015 0.000 1.111 178 R CA 1.230 57.325 56.100 -0.010 0.000 0.976 178 R CB -1.043 29.261 30.300 0.006 0.000 0.870 178 R HN 0.513 nan 8.270 nan 0.000 0.445 179 A N -0.005 122.796 122.820 -0.032 0.000 2.167 179 A HA 0.188 4.508 4.320 0.000 0.000 0.214 179 A C 1.248 178.820 177.584 -0.020 0.000 1.151 179 A CA 0.939 52.962 52.037 -0.024 0.000 0.735 179 A CB -0.208 18.773 19.000 -0.031 0.000 0.802 179 A HN 0.399 nan 8.150 nan 0.000 0.467 180 G N -0.483 108.303 108.800 -0.023 0.000 2.225 180 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 180 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 180 G C 0.300 175.190 174.900 -0.018 0.000 1.060 180 G CA 0.604 45.697 45.100 -0.012 0.000 0.833 180 G HN 0.626 nan 8.290 nan 0.000 0.498 181 E N -1.003 119.175 120.200 -0.037 0.000 2.364 181 E HA 0.278 4.628 4.350 0.000 0.000 0.196 181 E C 0.914 177.492 176.600 -0.037 0.000 0.990 181 E CA 0.365 56.744 56.400 -0.036 0.000 0.886 181 E CB 0.617 30.287 29.700 -0.049 0.000 0.866 181 E HN 0.627 nan 8.360 nan 0.000 0.493 182 I N 2.708 123.246 120.570 -0.053 0.000 2.448 182 I HA 0.154 4.324 4.170 0.000 0.000 0.281 182 I C -0.346 175.775 176.117 0.008 0.000 1.027 182 I CA -0.884 60.396 61.300 -0.034 0.000 1.111 182 I CB 1.415 39.360 38.000 -0.091 0.000 1.236 182 I HN -0.063 nan 8.210 nan 0.000 0.452 183 K N 4.177 124.596 120.400 0.032 0.000 2.107 183 K HA 0.591 4.911 4.320 0.000 0.000 0.251 183 K C 0.908 177.551 176.600 0.072 0.000 1.012 183 K CA 0.034 56.352 56.287 0.052 0.000 0.920 183 K CB 0.795 33.324 32.500 0.049 0.000 1.033 183 K HN 0.696 nan 8.250 nan 0.000 0.478 184 G N 0.982 109.830 108.800 0.080 0.000 2.283 184 G HA2 -0.307 3.653 3.960 0.000 0.000 0.280 184 G HA3 -0.307 3.653 3.960 0.000 0.000 0.280 184 G C -0.518 174.412 174.900 0.051 0.000 1.029 184 G CA 0.184 45.330 45.100 0.076 0.000 0.840 184 G HN 0.577 nan 8.290 nan 0.000 0.505 185 F N 2.013 121.914 119.950 -0.081 0.000 2.467 185 F HA 0.445 4.972 4.527 0.000 0.000 0.362 185 F C 1.401 177.152 175.800 -0.082 0.000 1.090 185 F CA 0.137 58.047 58.000 -0.151 0.000 1.202 185 F CB 0.626 39.507 39.000 -0.198 0.000 1.113 185 F HN 0.084 nan 8.300 nan 0.000 0.541 186 T N 5.509 119.724 114.554 -0.566 0.000 2.765 186 T HA 0.280 4.630 4.350 0.000 0.000 0.275 186 T C 1.017 175.686 174.700 -0.052 0.000 1.007 186 T CA 1.579 63.495 62.100 -0.305 0.000 1.175 186 T CB -0.317 68.306 68.868 -0.409 0.000 0.993 186 T HN 1.106 nan 8.240 nan 0.000 0.510 187 G N 2.761 111.617 108.800 0.094 0.000 2.234 187 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 187 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 187 G C 0.727 175.747 174.900 0.201 0.000 0.997 187 G CA 0.340 45.547 45.100 0.178 0.000 0.623 187 G HN 0.665 nan 8.290 nan 0.000 0.514 188 I N -0.878 119.818 120.570 0.209 0.000 3.534 188 I HA 0.309 4.479 4.170 0.000 0.000 0.251 188 I C 1.307 177.506 176.117 0.136 0.000 1.136 188 I CA 0.894 62.307 61.300 0.188 0.000 1.475 188 I CB 0.451 38.585 38.000 0.224 0.000 1.526 188 I HN 0.066 nan 8.210 nan 0.000 0.454 189 D N 0.775 121.254 120.400 0.132 0.000 2.599 189 D HA 0.165 4.805 4.640 0.000 0.000 0.249 189 D C -0.160 176.197 176.300 0.095 0.000 1.313 189 D CA 0.084 54.145 54.000 0.102 0.000 0.815 189 D CB 0.568 41.423 40.800 0.093 0.000 1.077 189 D HN 0.269 nan 8.370 nan 0.000 0.492 190 S N -1.501 114.257 115.700 0.097 0.000 2.611 190 S HA 0.531 5.001 4.470 0.000 0.000 0.268 190 S C -1.034 173.640 174.600 0.124 0.000 1.156 190 S CA -0.975 57.291 58.200 0.111 0.000 0.817 190 S CB 1.583 64.851 63.200 0.113 0.000 1.122 190 S HN -0.146 nan 8.310 nan 0.000 0.466 191 E N 0.734 121.038 120.200 0.173 0.000 2.313 191 E HA 0.366 4.717 4.350 0.000 0.000 0.272 191 E C -1.456 175.241 176.600 0.161 0.000 1.038 191 E CA -0.277 56.230 56.400 0.179 0.000 0.863 191 E CB 0.890 30.714 29.700 0.207 0.000 1.060 191 E HN 0.664 nan 8.360 nan 0.000 0.402 192 Y N 0.920 121.246 120.300 0.042 0.000 2.328 192 Y HA 0.215 4.766 4.550 0.000 0.000 0.333 192 Y C -0.581 175.333 175.900 0.023 0.000 0.958 192 Y CA -0.618 57.481 58.100 -0.002 0.000 1.167 192 Y CB 1.064 39.526 38.460 0.003 0.000 1.151 192 Y HN 0.352 nan 8.280 nan 0.000 0.470 193 E N 5.982 125.849 120.200 -0.555 0.000 2.046 193 E HA 0.201 4.552 4.350 0.000 0.000 0.279 193 E C -0.934 175.273 176.600 -0.656 0.000 0.989 193 E CA -0.940 55.233 56.400 -0.378 0.000 0.798 193 E CB 0.665 30.265 29.700 -0.165 0.000 1.086 193 E HN 0.478 nan 8.360 nan 0.000 0.399 194 K N 2.303 122.467 120.400 -0.393 0.000 2.237 194 K HA 0.327 4.647 4.320 0.000 0.000 0.270 194 K C -2.599 173.770 176.600 -0.384 0.000 1.015 194 K CA -1.748 54.277 56.287 -0.438 0.000 0.949 194 K CB -0.203 32.182 32.500 -0.191 0.000 0.976 194 K HN 0.062 nan 8.250 nan 0.000 0.472 195 P HA -0.007 nan 4.420 nan 0.000 0.267 195 P C -0.303 176.944 177.300 -0.089 0.000 1.200 195 P CA -0.165 62.806 63.100 -0.216 0.000 0.772 195 P CB 0.682 32.296 31.700 -0.144 0.000 0.855 196 E N 1.265 121.444 120.200 -0.035 0.000 2.127 196 E HA 0.102 4.452 4.350 0.000 0.000 0.191 196 E C 0.630 177.253 176.600 0.038 0.000 0.964 196 E CA 0.492 56.895 56.400 0.006 0.000 0.832 196 E CB 0.119 29.815 29.700 -0.007 0.000 0.790 196 E HN 0.419 nan 8.360 nan 0.000 0.465 197 A N 2.184 125.028 122.820 0.040 0.000 2.956 197 A HA 0.262 4.582 4.320 0.000 0.000 0.294 197 A C -2.402 175.233 177.584 0.085 0.000 0.993 197 A CA -1.045 51.027 52.037 0.058 0.000 1.032 197 A CB -0.146 18.880 19.000 0.043 0.000 1.129 197 A HN 0.023 nan 8.150 nan 0.000 0.505 198 P HA 0.210 nan 4.420 nan 0.000 0.272 198 P C 0.215 177.598 177.300 0.137 0.000 1.223 198 P CA 0.079 63.265 63.100 0.144 0.000 0.784 198 P CB 1.072 32.893 31.700 0.203 0.000 0.923 199 E N -0.034 120.256 120.200 0.151 0.000 2.204 199 E HA -0.017 4.333 4.350 0.000 0.000 0.195 199 E C 0.349 177.000 176.600 0.084 0.000 0.990 199 E CA 1.090 57.569 56.400 0.133 0.000 0.821 199 E CB -0.187 29.631 29.700 0.195 0.000 0.750 199 E HN 0.237 nan 8.360 nan 0.000 0.477 200 L N -1.130 120.151 121.223 0.097 0.000 2.591 200 L HA 0.340 4.680 4.340 0.000 0.000 0.257 200 L C -1.759 175.166 176.870 0.092 0.000 0.935 200 L CA -0.891 53.985 54.840 0.060 0.000 0.873 200 L CB 1.982 44.047 42.059 0.009 0.000 1.397 200 L HN -0.275 nan 8.230 nan 0.000 0.414 201 V N 5.106 125.049 119.914 0.049 0.000 2.417 201 V HA 0.533 4.653 4.120 0.000 0.000 0.291 201 V C -0.227 175.827 176.094 -0.067 0.000 1.024 201 V CA -0.558 61.744 62.300 0.004 0.000 0.861 201 V CB 1.514 33.330 31.823 -0.012 0.000 0.985 201 V HN 0.608 nan 8.190 nan 0.000 0.436 202 L N 5.261 126.415 121.223 -0.114 0.000 2.276 202 L HA 0.484 4.824 4.340 0.000 0.000 0.286 202 L C 0.300 177.062 176.870 -0.179 0.000 1.024 202 L CA -0.444 54.323 54.840 -0.121 0.000 0.826 202 L CB 1.154 43.156 42.059 -0.095 0.000 1.211 202 L HN 0.564 nan 8.230 nan 0.000 0.422 203 K N 2.613 122.923 120.400 -0.150 0.000 2.206 203 K HA 0.168 4.488 4.320 0.000 0.000 0.268 203 K C 0.664 177.191 176.600 -0.122 0.000 1.111 203 K CA -0.228 55.967 56.287 -0.154 0.000 0.955 203 K CB 1.081 33.508 32.500 -0.121 0.000 1.406 203 K HN 0.494 nan 8.250 nan 0.000 0.427 204 T N 1.380 115.854 114.554 -0.133 0.000 3.085 204 T HA -0.084 4.266 4.350 0.000 0.000 0.263 204 T C 1.170 175.813 174.700 -0.095 0.000 1.127 204 T CA 1.115 63.150 62.100 -0.108 0.000 1.103 204 T CB -0.021 68.781 68.868 -0.109 0.000 0.921 204 T HN 0.597 nan 8.240 nan 0.000 0.510 205 D N -0.157 120.183 120.400 -0.100 0.000 2.350 205 D HA 0.100 4.741 4.640 0.000 0.000 0.213 205 D C 1.523 177.783 176.300 -0.067 0.000 1.031 205 D CA 0.254 54.201 54.000 -0.088 0.000 0.861 205 D CB -0.075 40.666 40.800 -0.099 0.000 0.926 205 D HN 0.196 nan 8.370 nan 0.000 0.520 206 S N -0.441 115.219 115.700 -0.067 0.000 2.511 206 S HA 0.192 4.662 4.470 0.000 0.000 0.214 206 S C 0.800 175.369 174.600 -0.051 0.000 0.997 206 S CA -0.004 58.164 58.200 -0.054 0.000 0.908 206 S CB 0.405 63.573 63.200 -0.054 0.000 0.803 206 S HN 0.667 nan 8.310 nan 0.000 0.504 207 C N 1.489 120.755 119.300 -0.057 0.000 3.291 207 C HA 0.750 5.210 4.460 0.000 0.000 0.316 207 C C -1.437 173.521 174.990 -0.054 0.000 1.391 207 C CA -1.404 57.583 59.018 -0.053 0.000 1.394 207 C CB 0.983 28.690 27.740 -0.055 0.000 1.744 207 C HN 0.365 nan 8.230 nan 0.000 0.461 208 D N 1.446 121.818 120.400 -0.047 0.000 2.354 208 D HA 0.285 4.926 4.640 0.000 0.000 0.247 208 D C 1.322 177.592 176.300 -0.050 0.000 1.138 208 D CA -0.583 53.390 54.000 -0.045 0.000 0.958 208 D CB 0.742 41.521 40.800 -0.036 0.000 1.144 208 D HN 0.412 nan 8.370 nan 0.000 0.458 209 V N 1.552 121.438 119.914 -0.047 0.000 2.324 209 V HA -0.336 3.784 4.120 0.000 0.000 0.250 209 V C 2.045 178.106 176.094 -0.055 0.000 1.060 209 V CA 2.314 64.584 62.300 -0.050 0.000 1.042 209 V CB -1.149 30.649 31.823 -0.041 0.000 0.650 209 V HN 0.567 nan 8.190 nan 0.000 0.450 210 N N -0.082 118.591 118.700 -0.045 0.000 2.166 210 N HA -0.214 4.526 4.740 0.000 0.000 0.186 210 N C 1.691 177.159 175.510 -0.069 0.000 1.019 210 N CA 1.370 54.392 53.050 -0.047 0.000 0.856 210 N CB -0.183 38.288 38.487 -0.025 0.000 0.993 210 N HN 0.555 nan 8.380 nan 0.000 0.426 211 D N 0.331 120.693 120.400 -0.064 0.000 2.117 211 D HA -0.048 4.592 4.640 0.000 0.000 0.198 211 D C 1.783 178.030 176.300 -0.090 0.000 0.982 211 D CA 0.702 54.659 54.000 -0.072 0.000 0.828 211 D CB -0.165 40.600 40.800 -0.058 0.000 0.967 211 D HN 0.197 nan 8.370 nan 0.000 0.464 212 C N -0.447 118.802 119.300 -0.086 0.000 2.393 212 C HA -0.129 4.331 4.460 0.000 0.000 0.276 212 C C 2.893 177.812 174.990 -0.118 0.000 1.215 212 C CA 0.838 59.800 59.018 -0.094 0.000 1.743 212 C CB -1.005 26.686 27.740 -0.083 0.000 2.044 212 C HN 0.244 nan 8.230 nan 0.000 0.464 213 V N 0.408 120.243 119.914 -0.131 0.000 2.287 213 V HA -0.265 3.855 4.120 0.000 0.000 0.248 213 V C 2.645 178.577 176.094 -0.271 0.000 1.053 213 V CA 1.904 64.090 62.300 -0.191 0.000 1.027 213 V CB -0.800 30.915 31.823 -0.180 0.000 0.646 213 V HN 0.532 nan 8.190 nan 0.000 0.447 214 Q N -0.283 119.375 119.800 -0.236 0.000 2.135 214 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 214 Q C 2.302 178.184 176.000 -0.198 0.000 0.981 214 Q CA 1.704 57.361 55.803 -0.244 0.000 0.856 214 Q CB -0.391 28.253 28.738 -0.157 0.000 0.902 214 Q HN 0.719 nan 8.270 nan 0.000 0.425 215 Q N -0.376 119.332 119.800 -0.153 0.000 2.030 215 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 215 Q C 2.241 178.152 176.000 -0.148 0.000 0.986 215 Q CA 1.653 57.380 55.803 -0.127 0.000 0.843 215 Q CB -0.058 28.620 28.738 -0.100 0.000 0.904 215 Q HN 0.196 nan 8.270 nan 0.000 0.420 216 V N 0.268 120.084 119.914 -0.163 0.000 2.332 216 V HA -0.241 3.879 4.120 0.000 0.000 0.248 216 V C 2.271 178.233 176.094 -0.219 0.000 1.055 216 V CA 1.473 63.668 62.300 -0.175 0.000 1.038 216 V CB -0.571 31.160 31.823 -0.153 0.000 0.651 216 V HN 0.195 nan 8.190 nan 0.000 0.450 217 V N -0.059 119.689 119.914 -0.277 0.000 2.392 217 V HA -0.285 3.835 4.120 0.000 0.000 0.249 217 V C 2.443 178.413 176.094 -0.208 0.000 1.059 217 V CA 2.138 64.253 62.300 -0.308 0.000 1.051 217 V CB -0.654 30.829 31.823 -0.566 0.000 0.658 217 V HN 0.639 nan 8.190 nan 0.000 0.455 218 E N -0.376 119.715 120.200 -0.183 0.000 2.106 218 E HA -0.231 4.119 4.350 0.000 0.000 0.192 218 E C 2.122 178.634 176.600 -0.146 0.000 0.984 218 E CA 1.176 57.496 56.400 -0.134 0.000 0.806 218 E CB -0.221 29.413 29.700 -0.111 0.000 0.750 218 E HN 0.418 nan 8.360 nan 0.000 0.458 219 L N 1.150 122.260 121.223 -0.188 0.000 2.012 219 L HA -0.193 4.147 4.340 0.000 0.000 0.210 219 L C 2.024 178.696 176.870 -0.331 0.000 1.073 219 L CA 1.664 56.350 54.840 -0.256 0.000 0.748 219 L CB -0.449 41.428 42.059 -0.304 0.000 0.891 219 L HN 0.122 nan 8.230 nan 0.000 0.431 220 L N -0.752 120.283 121.223 -0.314 0.000 2.131 220 L HA -0.213 4.127 4.340 0.000 0.000 0.210 220 L C 2.208 178.997 176.870 -0.135 0.000 1.092 220 L CA 1.546 56.230 54.840 -0.260 0.000 0.759 220 L CB -0.812 41.147 42.059 -0.167 0.000 0.903 220 L HN 0.444 nan 8.230 nan 0.000 0.435 221 N N 0.054 118.690 118.700 -0.107 0.000 2.039 221 N HA -0.261 4.479 4.740 0.000 0.000 0.193 221 N C 1.804 177.285 175.510 -0.049 0.000 1.044 221 N CA 1.323 54.340 53.050 -0.055 0.000 0.847 221 N CB -0.067 38.391 38.487 -0.048 0.000 1.030 221 N HN 0.256 nan 8.380 nan 0.000 0.422 222 E N 1.271 121.428 120.200 -0.072 0.000 2.130 222 E HA -0.162 4.189 4.350 0.000 0.000 0.196 222 E C 1.262 177.841 176.600 -0.035 0.000 0.998 222 E CA 1.361 57.729 56.400 -0.052 0.000 0.806 222 E CB 0.155 29.816 29.700 -0.065 0.000 0.738 222 E HN 0.159 nan 8.360 nan 0.000 0.459 223 R N 0.505 120.964 120.500 -0.069 0.000 2.317 223 R HA 0.098 4.438 4.340 0.000 0.000 0.208 223 R C -0.111 176.227 176.300 0.062 0.000 0.914 223 R CA 0.745 56.849 56.100 0.007 0.000 1.060 223 R CB -0.250 30.036 30.300 -0.024 0.000 1.015 223 R HN 0.275 nan 8.270 nan 0.000 0.498 224 D N 0.187 120.604 120.400 0.028 0.000 2.988 224 D HA -0.151 4.489 4.640 0.000 0.000 0.221 224 D C 0.697 177.037 176.300 0.066 0.000 1.122 224 D CA 0.490 54.520 54.000 0.050 0.000 0.821 224 D CB -0.698 40.142 40.800 0.066 0.000 1.098 224 D HN 0.154 nan 8.370 nan 0.000 0.433 225 I N -0.329 120.272 120.570 0.051 0.000 2.429 225 I HA 0.014 4.184 4.170 0.000 0.000 0.247 225 I C 1.337 177.477 176.117 0.039 0.000 1.099 225 I CA 0.534 61.870 61.300 0.061 0.000 1.422 225 I CB -0.326 37.722 38.000 0.080 0.000 1.112 225 I HN 0.069 nan 8.210 nan 0.000 0.430 226 L N 3.014 124.250 121.223 0.023 0.000 2.275 226 L HA 0.451 4.791 4.340 0.000 0.000 0.288 226 L C -2.044 174.851 176.870 0.040 0.000 1.046 226 L CA -1.652 53.212 54.840 0.040 0.000 0.805 226 L CB 0.515 42.601 42.059 0.044 0.000 1.193 226 L HN -0.125 nan 8.230 nan 0.000 0.426 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.128 63.100 0.047 0.000 0.800 227 P CB 0.000 31.732 31.700 0.053 0.000 0.726