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 1esu_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDNSGKI LXESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKA GAGXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.291 175.328 -0.061 0.000 0.993 26 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 26 H CB 0.000 29.727 29.762 -0.059 0.000 1.292 27 P HA -0.100 nan 4.420 nan 0.000 0.222 27 P C 0.963 178.257 177.300 -0.011 0.000 1.147 27 P CA 0.843 63.883 63.100 -0.099 0.000 0.790 27 P CB 0.467 32.072 31.700 -0.159 0.000 0.780 28 E N -0.276 119.988 120.200 0.107 0.000 2.204 28 E HA -0.094 4.286 4.350 0.051 0.000 0.195 28 E C 1.830 178.411 176.600 -0.032 0.000 0.990 28 E CA 1.183 57.575 56.400 -0.014 0.000 0.821 28 E CB -0.966 28.588 29.700 -0.243 0.000 0.750 28 E HN 0.303 nan 8.360 nan 0.000 0.477 29 T N 1.312 115.863 114.554 -0.005 0.000 2.857 29 T HA -0.082 4.298 4.350 0.051 0.000 0.266 29 T C 1.763 176.341 174.700 -0.203 0.000 1.048 29 T CA 0.347 62.409 62.100 -0.063 0.000 1.139 29 T CB -0.045 68.825 68.868 0.003 0.000 0.874 29 T HN 0.007 nan 8.240 nan 0.000 0.455 30 L N 1.071 122.210 121.223 -0.140 0.000 2.141 30 L HA 0.005 4.376 4.340 0.051 0.000 0.209 30 L C 2.524 179.279 176.870 -0.190 0.000 1.094 30 L CA 1.069 55.804 54.840 -0.176 0.000 0.763 30 L CB -1.061 40.991 42.059 -0.011 0.000 0.908 30 L HN 0.117 nan 8.230 nan 0.000 0.437 31 V N -0.300 119.550 119.914 -0.108 0.000 2.255 31 V HA -0.335 3.815 4.120 0.051 0.000 0.247 31 V C 2.646 178.662 176.094 -0.130 0.000 1.051 31 V CA 2.011 64.261 62.300 -0.084 0.000 1.018 31 V CB -0.485 31.313 31.823 -0.043 0.000 0.641 31 V HN 0.409 nan 8.190 nan 0.000 0.445 32 K N 0.134 120.446 120.400 -0.146 0.000 2.097 32 K HA -0.106 4.244 4.320 0.051 0.000 0.206 32 K C 1.779 178.232 176.600 -0.245 0.000 1.049 32 K CA 1.608 57.801 56.287 -0.157 0.000 0.933 32 K CB -0.623 31.799 32.500 -0.129 0.000 0.717 32 K HN 0.310 nan 8.250 nan 0.000 0.442 33 V N 1.498 121.174 119.914 -0.396 0.000 2.358 33 V HA -0.189 3.961 4.120 0.051 0.000 0.246 33 V C 2.516 178.293 176.094 -0.528 0.000 1.047 33 V CA 1.820 63.790 62.300 -0.550 0.000 1.035 33 V CB -0.537 30.757 31.823 -0.881 0.000 0.658 33 V HN 0.369 nan 8.190 nan 0.000 0.452 34 K N 0.444 120.560 120.400 -0.472 0.000 2.097 34 K HA -0.242 4.108 4.320 0.051 0.000 0.206 34 K C 1.907 178.446 176.600 -0.102 0.000 1.049 34 K CA 2.087 58.245 56.287 -0.215 0.000 0.933 34 K CB -0.471 31.994 32.500 -0.058 0.000 0.717 34 K HN 0.546 nan 8.250 nan 0.000 0.442 35 D N 0.133 120.468 120.400 -0.109 0.000 2.123 35 D HA -0.125 4.545 4.640 0.051 0.000 0.196 35 D C 1.681 177.945 176.300 -0.059 0.000 0.992 35 D CA 1.759 55.720 54.000 -0.065 0.000 0.833 35 D CB -0.035 40.726 40.800 -0.065 0.000 0.954 35 D HN 0.262 nan 8.370 nan 0.000 0.455 36 A N 0.462 123.228 122.820 -0.090 0.000 1.902 36 A HA -0.197 4.153 4.320 0.051 0.000 0.217 36 A C 2.124 179.693 177.584 -0.025 0.000 1.181 36 A CA 1.613 53.612 52.037 -0.064 0.000 0.623 36 A CB -0.648 18.296 19.000 -0.093 0.000 0.818 36 A HN 0.331 nan 8.150 nan 0.000 0.443 37 E N -0.103 120.087 120.200 -0.017 0.000 2.085 37 E HA -0.218 4.162 4.350 0.051 0.000 0.194 37 E C 1.454 178.082 176.600 0.046 0.000 0.994 37 E CA 1.381 57.812 56.400 0.052 0.000 0.801 37 E CB -0.285 29.484 29.700 0.116 0.000 0.743 37 E HN 0.568 nan 8.360 nan 0.000 0.453 38 D N 0.525 120.940 120.400 0.026 0.000 2.117 38 D HA -0.143 4.527 4.640 0.051 0.000 0.198 38 D C 1.997 178.306 176.300 0.016 0.000 0.982 38 D CA 1.038 55.051 54.000 0.023 0.000 0.828 38 D CB -0.216 40.592 40.800 0.013 0.000 0.967 38 D HN 0.081 nan 8.370 nan 0.000 0.464 39 Q N -0.223 119.580 119.800 0.005 0.000 2.079 39 Q HA 0.070 4.440 4.340 0.051 0.000 0.200 39 Q C 2.180 178.187 176.000 0.012 0.000 0.974 39 Q CA 0.689 56.495 55.803 0.004 0.000 0.840 39 Q CB 0.056 28.791 28.738 -0.006 0.000 0.898 39 Q HN 0.264 nan 8.270 nan 0.000 0.430 40 L N -1.574 119.661 121.223 0.019 0.000 2.446 40 L HA 0.190 4.560 4.340 0.051 0.000 0.219 40 L C 0.988 177.881 176.870 0.038 0.000 1.116 40 L CA 0.329 55.187 54.840 0.029 0.000 0.844 40 L CB -0.194 41.887 42.059 0.037 0.000 0.970 40 L HN 0.408 nan 8.230 nan 0.000 0.457 41 G N 1.022 109.847 108.800 0.041 0.000 2.323 41 G HA2 -0.125 3.866 3.960 0.051 0.000 0.292 41 G HA3 -0.125 3.866 3.960 0.051 0.000 0.292 41 G C 0.054 174.990 174.900 0.060 0.000 1.040 41 G CA 0.372 45.499 45.100 0.045 0.000 0.942 41 G HN 0.604 nan 8.290 nan 0.000 0.506 42 A N -0.862 122.007 122.820 0.082 0.000 2.602 42 A HA 0.885 5.235 4.320 0.051 0.000 0.290 42 A C 0.131 177.809 177.584 0.158 0.000 1.114 42 A CA -0.783 51.319 52.037 0.107 0.000 0.683 42 A CB 0.994 20.062 19.000 0.113 0.000 1.281 42 A HN 0.532 nan 8.150 nan 0.000 0.416 43 R N -0.021 120.603 120.500 0.206 0.000 2.491 43 R HA 0.456 4.826 4.340 0.051 0.000 0.283 43 R C -1.051 175.510 176.300 0.435 0.000 1.072 43 R CA -0.114 56.178 56.100 0.320 0.000 1.048 43 R CB 0.769 31.249 30.300 0.301 0.000 0.983 43 R HN 0.360 nan 8.270 nan 0.000 0.450 44 V N 2.225 122.386 119.914 0.411 0.000 2.448 44 V HA 0.435 4.586 4.120 0.051 0.000 0.295 44 V C 0.460 176.747 176.094 0.322 0.000 1.025 44 V CA -0.761 61.686 62.300 0.244 0.000 0.859 44 V CB 1.895 33.768 31.823 0.084 0.000 0.988 44 V HN 0.950 nan 8.190 nan 0.000 0.431 45 G N 3.213 111.928 108.800 -0.142 0.000 2.356 45 G HA2 0.608 4.598 3.960 0.051 0.000 0.322 45 G HA3 0.608 4.598 3.960 0.051 0.000 0.322 45 G C -1.658 173.282 174.900 0.066 0.000 1.125 45 G CA -0.393 44.671 45.100 -0.060 0.000 0.885 45 G HN 0.674 nan 8.290 nan 0.000 0.467 46 Y N 1.835 122.185 120.300 0.083 0.000 2.479 46 Y HA 0.697 5.277 4.550 0.050 0.000 0.338 46 Y C -1.355 174.590 175.900 0.076 0.000 1.055 46 Y CA -1.170 56.952 58.100 0.037 0.000 1.023 46 Y CB 2.006 40.479 38.460 0.021 0.000 1.287 46 Y HN 0.643 nan 8.280 nan 0.000 0.447 47 I N 4.537 124.741 120.570 -0.611 0.000 2.913 47 I HA 0.461 4.661 4.170 0.051 0.000 0.302 47 I C -1.916 173.817 176.117 -0.639 0.000 1.246 47 I CA -0.441 60.582 61.300 -0.462 0.000 1.010 47 I CB 2.223 40.134 38.000 -0.148 0.000 1.259 47 I HN 0.796 nan 8.210 nan 0.000 0.434 48 E N 6.762 126.732 120.200 -0.383 0.000 2.246 48 E HA 0.567 4.947 4.350 0.051 0.000 0.266 48 E C -2.161 174.360 176.600 -0.130 0.000 0.880 48 E CA -0.713 55.542 56.400 -0.242 0.000 0.762 48 E CB 2.153 31.762 29.700 -0.152 0.000 1.180 48 E HN 0.603 nan 8.360 nan 0.000 0.416 49 L N 3.956 125.117 121.223 -0.103 0.000 2.410 49 L HA 0.453 4.823 4.340 0.051 0.000 0.270 49 L C -0.421 176.409 176.870 -0.067 0.000 0.983 49 L CA -0.401 54.396 54.840 -0.072 0.000 0.822 49 L CB 1.779 43.805 42.059 -0.054 0.000 1.285 49 L HN 0.719 nan 8.230 nan 0.000 0.409 50 D N 2.231 122.590 120.400 -0.068 0.000 2.289 50 D HA 0.026 4.697 4.640 0.051 0.000 0.266 50 D C 1.329 177.606 176.300 -0.039 0.000 1.243 50 D CA 0.977 54.937 54.000 -0.066 0.000 1.019 50 D CB 0.436 41.196 40.800 -0.066 0.000 1.126 50 D HN 0.728 nan 8.370 nan 0.000 0.541 51 N N -0.986 117.700 118.700 -0.025 0.000 1.673 51 N HA -0.426 4.345 4.740 0.051 0.000 0.119 51 N C 1.302 176.797 175.510 -0.026 0.000 0.228 51 N CA 2.993 56.028 53.050 -0.026 0.000 1.384 51 N CB -1.173 37.297 38.487 -0.028 0.000 0.667 51 N HN 0.410 nan 8.380 nan 0.000 1.285 52 S N -1.170 114.512 115.700 -0.029 0.000 2.478 52 S HA 0.324 4.825 4.470 0.051 0.000 0.222 52 S C 1.597 176.180 174.600 -0.028 0.000 1.008 52 S CA 1.383 59.567 58.200 -0.028 0.000 0.928 52 S CB 0.309 63.491 63.200 -0.029 0.000 0.781 52 S HN 1.052 nan 8.310 nan 0.000 0.518 53 G N 1.475 110.258 108.800 -0.029 0.000 2.159 53 G HA2 -0.319 3.671 3.960 0.051 0.000 0.256 53 G HA3 -0.319 3.671 3.960 0.051 0.000 0.256 53 G C -0.015 174.867 174.900 -0.031 0.000 0.977 53 G CA 0.305 45.389 45.100 -0.028 0.000 0.652 53 G HN 0.765 nan 8.290 nan 0.000 0.531 54 K N 0.814 121.193 120.400 -0.034 0.000 2.447 54 K HA 0.353 4.704 4.320 0.051 0.000 0.281 54 K C 0.869 177.446 176.600 -0.038 0.000 1.031 54 K CA -0.456 55.810 56.287 -0.035 0.000 1.019 54 K CB 0.023 32.501 32.500 -0.037 0.000 0.918 54 K HN 0.284 nan 8.250 nan 0.000 0.476 55 I N 7.122 127.673 120.570 -0.031 0.000 2.505 55 I HA -0.031 4.169 4.170 0.051 0.000 0.287 55 I C 0.450 176.550 176.117 -0.028 0.000 1.104 55 I CA -0.086 61.196 61.300 -0.030 0.000 1.387 55 I CB 0.150 38.140 38.000 -0.017 0.000 1.404 55 I HN 0.511 nan 8.210 nan 0.000 0.528 59 S N 1.789 117.613 115.700 0.206 0.000 2.570 59 S HA 0.877 5.377 4.470 0.051 0.000 0.270 59 S C -1.466 173.363 174.600 0.382 0.000 1.149 59 S CA -0.887 57.453 58.200 0.234 0.000 0.837 59 S CB 1.281 64.550 63.200 0.115 0.000 1.124 59 S HN 0.576 nan 8.310 nan 0.000 0.465 60 F N 1.463 121.528 119.950 0.192 0.000 2.651 60 F HA 0.558 5.114 4.527 0.049 0.000 0.329 60 F C 0.113 176.014 175.800 0.169 0.000 1.186 60 F CA -0.429 57.670 58.000 0.164 0.000 1.046 60 F CB 1.471 40.575 39.000 0.173 0.000 1.296 60 F HN 0.899 nan 8.300 nan 0.000 0.497 61 R N 3.761 124.221 120.500 -0.068 0.000 3.416 61 R HA -0.155 4.215 4.340 0.051 0.000 0.263 61 R C -2.138 174.272 176.300 0.183 0.000 1.053 61 R CA 0.657 56.796 56.100 0.066 0.000 0.705 61 R CB -1.261 29.191 30.300 0.253 0.000 1.124 61 R HN 0.508 nan 8.270 nan 0.000 0.444 62 P HA -0.168 nan 4.420 nan 0.000 0.220 62 P C 0.124 177.496 177.300 0.120 0.000 1.148 62 P CA 1.356 64.530 63.100 0.122 0.000 0.803 62 P CB 0.254 32.000 31.700 0.077 0.000 0.782 63 E N -0.404 119.853 120.200 0.095 0.000 2.869 63 E HA 0.191 4.572 4.350 0.051 0.000 0.207 63 E C -0.042 176.596 176.600 0.063 0.000 0.986 63 E CA -0.184 56.260 56.400 0.072 0.000 1.131 63 E CB 0.485 30.205 29.700 0.034 0.000 1.098 63 E HN 0.407 nan 8.360 nan 0.000 0.459 64 E N 0.930 121.198 120.200 0.113 0.000 2.227 64 E HA 0.391 4.771 4.350 0.051 0.000 0.268 64 E C -0.214 176.380 176.600 -0.010 0.000 0.990 64 E CA -0.698 55.707 56.400 0.009 0.000 0.856 64 E CB 1.659 31.336 29.700 -0.038 0.000 1.159 64 E HN -0.032 nan 8.360 nan 0.000 0.401 65 R N 1.165 121.557 120.500 -0.180 0.000 2.404 65 R HA 0.446 4.816 4.340 0.051 0.000 0.291 65 R C -0.947 175.109 176.300 -0.407 0.000 1.025 65 R CA -0.246 55.764 56.100 -0.150 0.000 0.991 65 R CB 0.693 30.920 30.300 -0.121 0.000 1.053 65 R HN 0.316 nan 8.270 nan 0.000 0.479 66 F N 2.613 122.461 119.950 -0.171 0.000 2.565 66 F HA 0.353 4.910 4.527 0.049 0.000 0.313 66 F C -1.879 173.732 175.800 -0.314 0.000 1.091 66 F CA -2.550 55.308 58.000 -0.236 0.000 0.915 66 F CB 2.097 40.882 39.000 -0.359 0.000 1.208 66 F HN 0.355 nan 8.300 nan 0.000 0.453 67 P HA 0.052 nan 4.420 nan 0.000 0.264 67 P C 0.258 177.494 177.300 -0.106 0.000 1.193 67 P CA 0.235 63.302 63.100 -0.056 0.000 0.763 67 P CB 0.806 32.511 31.700 0.009 0.000 0.810 68 M N 2.349 121.915 119.600 -0.057 0.000 2.132 68 M HA -0.123 4.388 4.480 0.051 0.000 0.263 68 M C 1.282 177.725 176.300 0.238 0.000 1.065 68 M CA 1.527 56.879 55.300 0.086 0.000 1.122 68 M CB -0.516 32.172 32.600 0.147 0.000 1.365 68 M HN 0.396 nan 8.290 nan 0.000 0.411 69 M N -1.559 118.148 119.600 0.179 0.000 7.319 69 M HA -0.329 4.182 4.480 0.051 0.000 0.104 69 M C 1.038 177.537 176.300 0.332 0.000 0.480 69 M CA 1.161 56.584 55.300 0.205 0.000 1.311 69 M CB -1.332 31.375 32.600 0.178 0.000 0.421 69 M HN 0.067 nan 8.290 nan 0.000 0.175 70 S N -0.142 115.709 115.700 0.252 0.000 2.537 70 S HA -0.089 4.412 4.470 0.051 0.000 0.240 70 S C 1.536 176.200 174.600 0.105 0.000 0.981 70 S CA 1.487 59.800 58.200 0.188 0.000 0.948 70 S CB -0.850 62.401 63.200 0.085 0.000 0.759 70 S HN 0.793 nan 8.310 nan 0.000 0.531 71 T N 0.281 114.946 114.554 0.186 0.000 3.007 71 T HA -0.089 4.292 4.350 0.051 0.000 0.270 71 T C 1.505 176.296 174.700 0.152 0.000 1.107 71 T CA 0.701 62.891 62.100 0.150 0.000 1.118 71 T CB -0.789 68.221 68.868 0.236 0.000 0.889 71 T HN 0.574 nan 8.240 nan 0.000 0.506 72 F N 1.722 121.722 119.950 0.085 0.000 2.365 72 F HA 0.315 4.886 4.527 0.072 0.000 0.300 72 F C 1.883 177.705 175.800 0.035 0.000 1.090 72 F CA 0.134 58.169 58.000 0.059 0.000 1.408 72 F CB -0.452 38.566 39.000 0.029 0.000 1.060 72 F HN 0.025 nan 8.300 nan 0.000 0.534 73 K N 0.793 120.718 120.400 -0.791 0.000 2.209 73 K HA -0.063 4.288 4.320 0.051 0.000 0.204 73 K C 2.047 178.458 176.600 -0.314 0.000 1.048 73 K CA 1.198 57.023 56.287 -0.770 0.000 0.940 73 K CB -0.294 31.850 32.500 -0.594 0.000 0.729 73 K HN 0.287 nan 8.250 nan 0.000 0.451 74 V N 1.703 121.532 119.914 -0.141 0.000 2.358 74 V HA -0.229 3.922 4.120 0.051 0.000 0.246 74 V C 2.112 178.221 176.094 0.025 0.000 1.047 74 V CA 1.547 63.839 62.300 -0.013 0.000 1.035 74 V CB -0.359 31.489 31.823 0.042 0.000 0.658 74 V HN 0.291 nan 8.190 nan 0.000 0.452 75 L N -0.842 120.410 121.223 0.048 0.000 2.056 75 L HA -0.162 4.208 4.340 0.051 0.000 0.207 75 L C 2.484 179.396 176.870 0.071 0.000 1.078 75 L CA 1.161 56.078 54.840 0.129 0.000 0.749 75 L CB -0.687 41.487 42.059 0.192 0.000 0.901 75 L HN 0.346 nan 8.230 nan 0.000 0.433 76 L N 0.102 121.322 121.223 -0.006 0.000 1.971 76 L HA -0.252 4.118 4.340 0.051 0.000 0.215 76 L C 2.514 179.317 176.870 -0.112 0.000 1.072 76 L CA 1.965 56.763 54.840 -0.069 0.000 0.758 76 L CB -0.745 41.232 42.059 -0.137 0.000 0.889 76 L HN 0.242 nan 8.230 nan 0.000 0.433 77 c N 0.270 118.811 118.600 -0.099 0.000 2.437 77 c HA 0.008 4.609 4.570 0.051 0.000 0.283 77 c C 2.717 176.838 174.090 0.051 0.000 1.424 77 c CA 0.371 56.679 56.329 -0.034 0.000 1.782 77 c CB -2.026 40.457 42.510 -0.046 0.000 1.833 77 c HN 0.800 nan 8.230 nan 0.000 0.532 78 G N 0.636 109.460 108.800 0.040 0.000 2.404 78 G HA2 -0.044 3.946 3.960 0.051 0.000 0.215 78 G HA3 -0.044 3.946 3.960 0.051 0.000 0.215 78 G C 1.894 176.705 174.900 -0.147 0.000 1.174 78 G CA 0.964 46.104 45.100 0.066 0.000 0.780 78 G HN 0.573 nan 8.290 nan 0.000 0.537 79 A N 0.131 122.650 122.820 -0.503 0.000 1.902 79 A HA 0.055 4.405 4.320 0.051 0.000 0.217 79 A C 2.620 179.932 177.584 -0.454 0.000 1.181 79 A CA 1.915 53.316 52.037 -1.060 0.000 0.623 79 A CB -0.717 17.711 19.000 -0.953 0.000 0.818 79 A HN 0.269 nan 8.150 nan 0.000 0.443 80 V N 0.079 119.854 119.914 -0.231 0.000 2.287 80 V HA -0.282 3.868 4.120 0.051 0.000 0.248 80 V C 2.554 178.623 176.094 -0.043 0.000 1.053 80 V CA 2.101 64.337 62.300 -0.106 0.000 1.027 80 V CB -0.787 31.000 31.823 -0.059 0.000 0.646 80 V HN 0.574 nan 8.190 nan 0.000 0.447 81 L N 0.750 121.976 121.223 0.004 0.000 2.141 81 L HA -0.134 4.236 4.340 0.051 0.000 0.209 81 L C 2.691 179.577 176.870 0.027 0.000 1.094 81 L CA 1.591 56.459 54.840 0.046 0.000 0.763 81 L CB -0.627 41.482 42.059 0.083 0.000 0.908 81 L HN 0.564 nan 8.230 nan 0.000 0.437 82 S N -0.304 115.399 115.700 0.005 0.000 2.383 82 S HA -0.176 4.324 4.470 0.051 0.000 0.227 82 S C 2.046 176.669 174.600 0.039 0.000 1.026 82 S CA 0.618 58.856 58.200 0.063 0.000 0.981 82 S CB -0.346 62.959 63.200 0.174 0.000 0.818 82 S HN 0.382 nan 8.310 nan 0.000 0.472 83 R N 0.638 121.133 120.500 -0.008 0.000 2.081 83 R HA 0.018 4.389 4.340 0.051 0.000 0.235 83 R C 2.333 178.642 176.300 0.016 0.000 1.131 83 R CA 1.415 57.516 56.100 0.002 0.000 0.960 83 R CB -0.821 29.467 30.300 -0.020 0.000 0.856 83 R HN 0.357 nan 8.270 nan 0.000 0.436 84 V N 1.694 121.618 119.914 0.017 0.000 2.295 84 V HA -0.237 3.914 4.120 0.051 0.000 0.246 84 V C 1.584 177.693 176.094 0.025 0.000 1.049 84 V CA 1.951 64.266 62.300 0.024 0.000 1.024 84 V CB -0.428 31.415 31.823 0.034 0.000 0.648 84 V HN 0.257 nan 8.190 nan 0.000 0.447 85 D N 0.728 121.146 120.400 0.029 0.000 2.144 85 D HA -0.100 4.570 4.640 0.051 0.000 0.199 85 D C 2.002 178.320 176.300 0.031 0.000 0.984 85 D CA 1.566 55.584 54.000 0.029 0.000 0.834 85 D CB -0.330 40.492 40.800 0.037 0.000 0.955 85 D HN 0.466 nan 8.370 nan 0.000 0.465 86 A N -0.086 122.756 122.820 0.036 0.000 2.255 86 A HA 0.322 4.672 4.320 0.051 0.000 0.206 86 A C 1.824 179.425 177.584 0.027 0.000 1.193 86 A CA 1.143 53.201 52.037 0.035 0.000 0.794 86 A CB -0.628 18.398 19.000 0.042 0.000 0.794 86 A HN 0.270 nan 8.150 nan 0.000 0.481 87 G N -1.225 107.589 108.800 0.024 0.000 2.168 87 G HA2 -0.352 3.639 3.960 0.051 0.000 0.263 87 G HA3 -0.352 3.639 3.960 0.051 0.000 0.263 87 G C 0.714 175.627 174.900 0.021 0.000 0.977 87 G CA 0.727 45.840 45.100 0.021 0.000 0.659 87 G HN 0.604 nan 8.290 nan 0.000 0.533 88 Q N -0.647 119.166 119.800 0.022 0.000 2.425 88 Q HA 0.269 4.639 4.340 0.051 0.000 0.204 88 Q C 0.772 176.783 176.000 0.018 0.000 0.933 88 Q CA 1.147 56.962 55.803 0.020 0.000 0.939 88 Q CB 0.391 29.142 28.738 0.021 0.000 1.044 88 Q HN 0.602 nan 8.270 nan 0.000 0.513 89 E N -0.228 119.982 120.200 0.018 0.000 2.392 89 E HA 0.180 4.561 4.350 0.051 0.000 0.279 89 E C -1.742 174.870 176.600 0.021 0.000 0.964 89 E CA -0.504 55.906 56.400 0.017 0.000 0.777 89 E CB 1.297 31.004 29.700 0.011 0.000 1.249 89 E HN -0.200 nan 8.360 nan 0.000 0.449 90 Q N 2.883 122.697 119.800 0.022 0.000 2.353 90 Q HA 0.320 4.691 4.340 0.051 0.000 0.268 90 Q C 0.134 176.152 176.000 0.030 0.000 1.045 90 Q CA -0.725 55.093 55.803 0.025 0.000 0.811 90 Q CB 2.016 30.767 28.738 0.022 0.000 1.305 90 Q HN 0.641 nan 8.270 nan 0.000 0.447 91 L N 1.712 122.959 121.223 0.040 0.000 2.275 91 L HA -0.001 4.369 4.340 0.051 0.000 0.215 91 L C 1.747 178.643 176.870 0.043 0.000 1.119 91 L CA 1.857 56.732 54.840 0.058 0.000 0.790 91 L CB -0.384 41.722 42.059 0.079 0.000 0.919 91 L HN 0.884 nan 8.230 nan 0.000 0.443 92 G N -1.607 107.211 108.800 0.030 0.000 2.880 92 G HA2 -0.102 3.889 3.960 0.051 0.000 0.209 92 G HA3 -0.102 3.889 3.960 0.051 0.000 0.209 92 G C 0.972 175.878 174.900 0.009 0.000 1.157 92 G CA -0.391 44.721 45.100 0.020 0.000 0.779 92 G HN 0.213 nan 8.290 nan 0.000 0.539 93 R N 0.792 121.298 120.500 0.009 0.000 2.538 93 R HA 0.194 4.564 4.340 0.051 0.000 0.282 93 R C 0.212 176.499 176.300 -0.022 0.000 1.009 93 R CA -0.324 55.777 56.100 0.003 0.000 1.063 93 R CB 0.267 30.573 30.300 0.011 0.000 0.945 93 R HN 0.163 nan 8.270 nan 0.000 0.414 94 R N 4.798 125.269 120.500 -0.048 0.000 2.312 94 R HA 0.317 4.687 4.340 0.051 0.000 0.311 94 R C -0.745 175.435 176.300 -0.200 0.000 1.004 94 R CA -0.429 55.585 56.100 -0.143 0.000 0.902 94 R CB 0.781 30.968 30.300 -0.189 0.000 1.073 94 R HN 0.566 nan 8.270 nan 0.000 0.457 95 I N 4.449 124.910 120.570 -0.182 0.000 2.378 95 I HA 0.278 4.478 4.170 0.051 0.000 0.291 95 I C -0.256 175.812 176.117 -0.082 0.000 0.992 95 I CA -0.788 60.478 61.300 -0.057 0.000 1.154 95 I CB 1.502 39.523 38.000 0.036 0.000 1.315 95 I HN 0.540 nan 8.210 nan 0.000 0.448 96 H N 6.532 125.669 119.070 0.112 0.000 2.481 96 H HA 0.396 4.982 4.556 0.050 0.000 0.333 96 H C -1.148 174.217 175.328 0.061 0.000 1.066 96 H CA -0.362 55.693 56.048 0.011 0.000 1.209 96 H CB 1.594 31.334 29.762 -0.035 0.000 1.445 96 H HN 0.510 nan 8.280 nan 0.000 0.488 97 Y N 0.124 120.486 120.300 0.103 0.000 2.662 97 Y HA 0.634 5.215 4.550 0.053 0.000 0.335 97 Y C 0.047 175.979 175.900 0.054 0.000 1.066 97 Y CA -1.187 56.951 58.100 0.063 0.000 1.116 97 Y CB 0.971 39.455 38.460 0.040 0.000 1.308 97 Y HN 0.509 nan 8.280 nan 0.000 0.502 98 S N -0.731 115.054 115.700 0.142 0.000 2.751 98 S HA 0.295 4.795 4.470 0.051 0.000 0.310 98 S C 0.252 174.921 174.600 0.116 0.000 1.128 98 S CA -0.781 57.447 58.200 0.048 0.000 0.931 98 S CB 1.677 64.895 63.200 0.029 0.000 1.177 98 S HN 0.690 nan 8.310 nan 0.000 0.530 99 Q N 0.829 120.666 119.800 0.061 0.000 2.234 99 Q HA -0.041 4.329 4.340 0.051 0.000 0.206 99 Q C 1.489 177.525 176.000 0.062 0.000 0.980 99 Q CA 2.001 57.842 55.803 0.064 0.000 0.869 99 Q CB -0.795 27.961 28.738 0.030 0.000 0.912 99 Q HN 0.792 nan 8.270 nan 0.000 0.436 100 N N -0.041 118.690 118.700 0.052 0.000 2.396 100 N HA -0.100 4.671 4.740 0.051 0.000 0.180 100 N C 0.552 176.087 175.510 0.042 0.000 1.028 100 N CA 0.871 53.942 53.050 0.035 0.000 0.893 100 N CB 0.176 38.675 38.487 0.021 0.000 0.967 100 N HN 0.224 nan 8.380 nan 0.000 0.440 101 D N 0.219 120.666 120.400 0.079 0.000 2.349 101 D HA 0.001 4.672 4.640 0.051 0.000 0.215 101 D C -0.134 176.192 176.300 0.044 0.000 1.016 101 D CA 0.229 54.266 54.000 0.062 0.000 0.870 101 D CB 0.258 41.116 40.800 0.097 0.000 0.917 101 D HN 0.109 nan 8.370 nan 0.000 0.524 102 L N 2.004 123.263 121.223 0.060 0.000 2.418 102 L HA 0.067 4.437 4.340 0.051 0.000 0.274 102 L C 0.454 177.342 176.870 0.030 0.000 1.135 102 L CA -0.118 54.747 54.840 0.042 0.000 0.870 102 L CB 0.845 42.941 42.059 0.061 0.000 1.154 102 L HN -0.176 nan 8.230 nan 0.000 0.462 103 V N 1.309 121.239 119.914 0.027 0.000 3.234 103 V HA 0.641 4.791 4.120 0.051 0.000 0.317 103 V C 0.024 176.147 176.094 0.047 0.000 1.147 103 V CA -1.143 61.182 62.300 0.041 0.000 1.037 103 V CB 1.401 33.259 31.823 0.058 0.000 1.148 103 V HN 0.780 nan 8.190 nan 0.000 0.455 104 E N 0.273 120.513 120.200 0.068 0.000 2.437 104 E HA 0.016 4.396 4.350 0.051 0.000 0.263 104 E C -0.535 176.151 176.600 0.144 0.000 1.030 104 E CA -0.175 56.281 56.400 0.093 0.000 0.934 104 E CB -0.012 29.749 29.700 0.102 0.000 0.943 104 E HN 1.104 nan 8.360 nan 0.000 0.444 105 Y N 1.288 121.603 120.300 0.025 0.000 2.978 105 Y HA -0.242 4.335 4.550 0.046 0.000 0.142 105 Y C -1.108 174.801 175.900 0.016 0.000 1.837 105 Y CA 0.821 58.934 58.100 0.022 0.000 0.947 105 Y CB -1.386 37.089 38.460 0.025 0.000 1.519 105 Y HN 0.516 nan 8.280 nan 0.000 0.359 106 S N 4.518 120.008 115.700 -0.350 0.000 2.300 106 S HA 0.268 4.768 4.470 0.051 0.000 0.172 106 S C -1.506 172.940 174.600 -0.258 0.000 1.484 106 S CA -0.303 57.737 58.200 -0.267 0.000 1.265 106 S CB 1.033 64.167 63.200 -0.109 0.000 1.313 106 S HN 0.343 nan 8.310 nan 0.000 0.387 107 P HA -0.092 nan 4.420 nan 0.000 0.216 107 P C 1.285 178.526 177.300 -0.098 0.000 1.150 107 P CA 0.884 63.842 63.100 -0.237 0.000 0.837 107 P CB 0.176 31.714 31.700 -0.270 0.000 0.786 108 V N -0.782 119.087 119.914 -0.075 0.000 2.436 108 V HA -0.116 4.035 4.120 0.051 0.000 0.240 108 V C 2.539 178.723 176.094 0.149 0.000 1.040 108 V CA 2.197 64.523 62.300 0.044 0.000 1.052 108 V CB -1.986 29.838 31.823 0.003 0.000 0.707 108 V HN 0.185 nan 8.190 nan 0.000 0.469 109 T N 0.451 115.037 114.554 0.054 0.000 2.833 109 T HA -0.258 4.123 4.350 0.051 0.000 0.269 109 T C 1.677 176.503 174.700 0.211 0.000 1.054 109 T CA 1.717 63.888 62.100 0.117 0.000 1.135 109 T CB -0.525 68.253 68.868 -0.151 0.000 0.869 109 T HN 0.767 nan 8.240 nan 0.000 0.466 110 E N 1.809 122.058 120.200 0.082 0.000 2.265 110 E HA -0.164 4.217 4.350 0.051 0.000 0.196 110 E C 1.776 178.387 176.600 0.019 0.000 0.996 110 E CA 0.829 57.267 56.400 0.065 0.000 0.832 110 E CB -0.304 29.398 29.700 0.004 0.000 0.756 110 E HN 0.510 nan 8.360 nan 0.000 0.491 111 K N -0.221 120.161 120.400 -0.031 0.000 2.444 111 K HA 0.043 4.394 4.320 0.051 0.000 0.193 111 K C 0.105 176.409 176.600 -0.494 0.000 1.024 111 K CA 0.416 56.566 56.287 -0.227 0.000 1.077 111 K CB 0.166 32.502 32.500 -0.274 0.000 0.833 111 K HN 0.315 nan 8.250 nan 0.000 0.517 112 H N -0.719 118.397 119.070 0.076 0.000 2.665 112 H HA 0.097 4.682 4.556 0.050 0.000 0.248 112 H C 0.744 176.042 175.328 -0.050 0.000 1.175 112 H CA -0.304 55.776 56.048 0.052 0.000 0.952 112 H CB 0.643 30.471 29.762 0.110 0.000 1.883 112 H HN -0.083 nan 8.280 nan 0.000 0.623 113 L N 0.401 121.599 121.223 -0.041 0.000 2.083 113 L HA -0.124 4.246 4.340 0.051 0.000 0.209 113 L C 1.861 178.604 176.870 -0.210 0.000 1.083 113 L CA 1.929 56.636 54.840 -0.221 0.000 0.752 113 L CB -0.609 41.405 42.059 -0.075 0.000 0.899 113 L HN 0.305 nan 8.230 nan 0.000 0.433 114 T N -1.222 113.272 114.554 -0.100 0.000 2.777 114 T HA -0.103 4.277 4.350 0.051 0.000 0.266 114 T C 1.255 175.940 174.700 -0.026 0.000 1.040 114 T CA 1.528 63.590 62.100 -0.062 0.000 1.141 114 T CB -0.093 68.754 68.868 -0.036 0.000 0.868 114 T HN 0.336 nan 8.240 nan 0.000 0.444 115 D N 0.106 120.510 120.400 0.006 0.000 2.407 115 D HA 0.334 5.004 4.640 0.051 0.000 0.208 115 D C 1.232 177.566 176.300 0.057 0.000 1.083 115 D CA 0.545 54.586 54.000 0.067 0.000 0.844 115 D CB 0.752 41.597 40.800 0.075 0.000 0.967 115 D HN 0.467 nan 8.370 nan 0.000 0.506 116 G N 1.220 109.990 108.800 -0.051 0.000 2.725 116 G HA2 -0.212 3.779 3.960 0.051 0.000 0.220 116 G HA3 -0.212 3.779 3.960 0.051 0.000 0.220 116 G C -0.535 174.383 174.900 0.029 0.000 1.357 116 G CA -0.422 44.610 45.100 -0.113 0.000 0.866 116 G HN 0.121 nan 8.290 nan 0.000 0.548 117 M N 0.412 120.041 119.600 0.048 0.000 2.470 117 M HA 0.472 4.982 4.480 0.051 0.000 0.285 117 M C 0.551 176.822 176.300 -0.049 0.000 1.213 117 M CA -0.305 54.993 55.300 -0.003 0.000 0.901 117 M CB 2.695 35.319 32.600 0.041 0.000 1.718 117 M HN 1.159 nan 8.290 nan 0.000 0.469 118 T N -1.172 113.345 114.554 -0.062 0.000 2.849 118 T HA 0.320 4.700 4.350 0.051 0.000 0.284 118 T C 1.090 175.762 174.700 -0.046 0.000 1.004 118 T CA -0.896 61.176 62.100 -0.047 0.000 1.021 118 T CB 0.975 69.828 68.868 -0.025 0.000 1.013 118 T HN 0.411 nan 8.240 nan 0.000 0.527 119 V N 1.230 121.126 119.914 -0.029 0.000 2.324 119 V HA -0.196 3.954 4.120 0.051 0.000 0.250 119 V C 3.010 179.077 176.094 -0.045 0.000 1.060 119 V CA 2.365 64.643 62.300 -0.036 0.000 1.042 119 V CB -1.027 30.793 31.823 -0.005 0.000 0.650 119 V HN 0.947 nan 8.190 nan 0.000 0.450 120 R N 0.114 120.631 120.500 0.028 0.000 2.094 120 R HA -0.241 4.130 4.340 0.051 0.000 0.239 120 R C 2.286 178.575 176.300 -0.017 0.000 1.137 120 R CA 2.343 58.513 56.100 0.118 0.000 0.943 120 R CB -0.276 30.122 30.300 0.163 0.000 0.850 120 R HN 0.632 nan 8.270 nan 0.000 0.433 121 E N 0.186 120.352 120.200 -0.056 0.000 2.150 121 E HA -0.165 4.215 4.350 0.051 0.000 0.193 121 E C 2.070 178.552 176.600 -0.198 0.000 0.985 121 E CA 1.181 57.512 56.400 -0.115 0.000 0.814 121 E CB -0.013 29.612 29.700 -0.124 0.000 0.752 121 E HN 0.385 nan 8.360 nan 0.000 0.466 122 L N -0.064 121.039 121.223 -0.201 0.000 2.109 122 L HA -0.150 4.221 4.340 0.051 0.000 0.207 122 L C 2.450 179.115 176.870 -0.343 0.000 1.086 122 L CA 0.522 55.224 54.840 -0.230 0.000 0.760 122 L CB -0.200 41.752 42.059 -0.178 0.000 0.910 122 L HN 0.292 nan 8.230 nan 0.000 0.437 123 c N -1.327 116.980 118.600 -0.488 0.000 2.457 123 c HA -0.136 4.464 4.570 0.051 0.000 0.278 123 c C 3.336 176.764 174.090 -1.104 0.000 1.309 123 c CA 1.287 57.122 56.329 -0.823 0.000 1.735 123 c CB -0.385 41.404 42.510 -1.202 0.000 1.992 123 c HN 0.555 nan 8.230 nan 0.000 0.493 124 S N 0.451 115.529 115.700 -1.036 0.000 2.382 124 S HA -0.110 4.391 4.470 0.051 0.000 0.228 124 S C 1.960 176.329 174.600 -0.384 0.000 1.027 124 S CA 1.636 59.382 58.200 -0.757 0.000 0.991 124 S CB -0.214 62.828 63.200 -0.263 0.000 0.823 124 S HN 0.620 nan 8.310 nan 0.000 0.469 125 A N 1.054 123.693 122.820 -0.301 0.000 1.897 125 A HA 0.363 4.713 4.320 0.051 0.000 0.215 125 A C 2.442 179.917 177.584 -0.180 0.000 1.181 125 A CA 1.527 53.450 52.037 -0.190 0.000 0.620 125 A CB -1.273 17.630 19.000 -0.163 0.000 0.821 125 A HN 0.709 nan 8.150 nan 0.000 0.443 126 A N -0.100 122.576 122.820 -0.240 0.000 1.902 126 A HA -0.040 4.310 4.320 0.051 0.000 0.217 126 A C 2.117 179.583 177.584 -0.195 0.000 1.181 126 A CA 1.597 53.506 52.037 -0.213 0.000 0.623 126 A CB -0.494 18.341 19.000 -0.274 0.000 0.818 126 A HN 0.491 nan 8.150 nan 0.000 0.443 127 I N -1.583 118.844 120.570 -0.238 0.000 2.270 127 I HA -0.126 4.074 4.170 0.051 0.000 0.239 127 I C 2.552 178.631 176.117 -0.062 0.000 1.080 127 I CA 1.470 62.688 61.300 -0.138 0.000 1.383 127 I CB -0.678 37.256 38.000 -0.111 0.000 1.097 127 I HN 0.179 nan 8.210 nan 0.000 0.420 128 T N 0.748 115.266 114.554 -0.061 0.000 2.759 128 T HA -0.090 4.291 4.350 0.051 0.000 0.269 128 T C 1.506 176.210 174.700 0.007 0.000 1.042 128 T CA 1.289 63.384 62.100 -0.008 0.000 1.140 128 T CB 0.025 68.892 68.868 -0.003 0.000 0.864 128 T HN 0.135 nan 8.240 nan 0.000 0.455 129 M N -0.329 119.271 119.600 -0.000 0.000 2.300 129 M HA 0.375 4.886 4.480 0.051 0.000 0.313 129 M C 1.057 177.449 176.300 0.154 0.000 0.988 129 M CA 0.096 55.432 55.300 0.060 0.000 1.012 129 M CB -0.018 32.588 32.600 0.011 0.000 1.586 129 M HN 0.117 nan 8.290 nan 0.000 0.562 130 S N 2.419 118.172 115.700 0.088 0.000 3.587 130 S HA -0.142 4.358 4.470 0.051 0.000 0.337 130 S C 0.161 174.884 174.600 0.204 0.000 1.119 130 S CA 0.532 58.812 58.200 0.133 0.000 0.976 130 S CB -1.234 62.064 63.200 0.164 0.000 0.922 130 S HN 0.653 nan 8.310 nan 0.000 0.503 131 D N 0.751 121.171 120.400 0.033 0.000 2.434 131 D HA 0.066 4.736 4.640 0.051 0.000 0.252 131 D C 1.247 177.542 176.300 -0.009 0.000 1.185 131 D CA 0.029 53.989 54.000 -0.067 0.000 0.886 131 D CB 0.369 41.091 40.800 -0.132 0.000 1.148 131 D HN 0.373 nan 8.370 nan 0.000 0.483 132 N N 2.149 120.873 118.700 0.040 0.000 2.207 132 N HA -0.097 4.674 4.740 0.051 0.000 0.182 132 N C 1.563 177.100 175.510 0.044 0.000 1.020 132 N CA 0.909 54.012 53.050 0.088 0.000 0.858 132 N CB -0.147 38.425 38.487 0.141 0.000 0.991 132 N HN 0.438 nan 8.380 nan 0.000 0.427 133 T N 1.090 115.633 114.554 -0.020 0.000 2.788 133 T HA -0.047 4.333 4.350 0.051 0.000 0.268 133 T C 1.976 176.605 174.700 -0.119 0.000 1.044 133 T CA 1.256 63.317 62.100 -0.064 0.000 1.139 133 T CB -0.319 68.468 68.868 -0.135 0.000 0.867 133 T HN 0.297 nan 8.240 nan 0.000 0.454 134 A N 1.605 124.331 122.820 -0.157 0.000 1.908 134 A HA 0.058 4.408 4.320 0.051 0.000 0.218 134 A C 2.658 180.175 177.584 -0.111 0.000 1.181 134 A CA 1.961 53.891 52.037 -0.179 0.000 0.627 134 A CB -1.145 17.743 19.000 -0.187 0.000 0.818 134 A HN 0.523 nan 8.150 nan 0.000 0.445 135 A N 0.038 122.824 122.820 -0.057 0.000 1.902 135 A HA -0.191 4.159 4.320 0.051 0.000 0.217 135 A C 1.924 179.570 177.584 0.103 0.000 1.181 135 A CA 1.847 53.882 52.037 -0.003 0.000 0.623 135 A CB -0.624 18.415 19.000 0.065 0.000 0.818 135 A HN 0.531 nan 8.150 nan 0.000 0.443 136 N N -0.183 118.612 118.700 0.159 0.000 2.166 136 N HA -0.091 4.679 4.740 0.051 0.000 0.186 136 N C 1.411 177.076 175.510 0.257 0.000 1.019 136 N CA 0.953 54.184 53.050 0.303 0.000 0.856 136 N CB -0.396 38.273 38.487 0.304 0.000 0.993 136 N HN 0.286 nan 8.380 nan 0.000 0.426 137 L N 0.276 121.551 121.223 0.087 0.000 2.027 137 L HA -0.022 4.348 4.340 0.051 0.000 0.206 137 L C 1.960 178.859 176.870 0.049 0.000 1.074 137 L CA 1.049 55.914 54.840 0.043 0.000 0.745 137 L CB -1.097 40.911 42.059 -0.085 0.000 0.898 137 L HN 0.133 nan 8.230 nan 0.000 0.433 138 L N -1.266 119.959 121.223 0.003 0.000 2.109 138 L HA -0.109 4.261 4.340 0.051 0.000 0.207 138 L C 2.394 179.266 176.870 0.002 0.000 1.086 138 L CA 1.310 56.137 54.840 -0.022 0.000 0.760 138 L CB -0.764 41.247 42.059 -0.080 0.000 0.910 138 L HN 0.161 nan 8.230 nan 0.000 0.437 139 L N -1.282 119.951 121.223 0.017 0.000 2.079 139 L HA -0.267 4.104 4.340 0.051 0.000 0.210 139 L C 2.322 179.207 176.870 0.025 0.000 1.081 139 L CA 1.582 56.376 54.840 -0.076 0.000 0.752 139 L CB -0.708 41.140 42.059 -0.352 0.000 0.896 139 L HN 0.271 nan 8.230 nan 0.000 0.433 140 T N -1.467 113.237 114.554 0.250 0.000 2.746 140 T HA -0.209 4.171 4.350 0.051 0.000 0.267 140 T C 1.862 176.648 174.700 0.142 0.000 1.039 140 T CA 1.885 64.166 62.100 0.303 0.000 1.142 140 T CB -0.293 68.732 68.868 0.261 0.000 0.866 140 T HN 0.335 nan 8.240 nan 0.000 0.444 141 T N 2.190 116.795 114.554 0.085 0.000 2.653 141 T HA -0.098 4.283 4.350 0.051 0.000 0.268 141 T C 1.787 176.503 174.700 0.026 0.000 1.035 141 T CA 0.984 63.111 62.100 0.044 0.000 1.154 141 T CB -0.288 68.591 68.868 0.017 0.000 0.862 141 T HN 0.194 nan 8.240 nan 0.000 0.441 142 I N 0.023 120.596 120.570 0.005 0.000 2.761 142 I HA 0.100 4.300 4.170 0.051 0.000 0.261 142 I C 2.176 178.294 176.117 0.001 0.000 1.198 142 I CA 1.189 62.476 61.300 -0.022 0.000 1.482 142 I CB -1.193 36.767 38.000 -0.066 0.000 1.100 142 I HN 0.550 nan 8.210 nan 0.000 0.445 143 G N 0.388 109.208 108.800 0.034 0.000 2.154 143 G HA2 0.020 4.010 3.960 0.051 0.000 0.186 143 G HA3 0.020 4.010 3.960 0.051 0.000 0.186 143 G C 0.719 175.645 174.900 0.043 0.000 1.000 143 G CA 0.060 45.192 45.100 0.054 0.000 0.664 143 G HN 0.942 nan 8.290 nan 0.000 0.513 144 G N -0.854 107.923 108.800 -0.037 0.000 2.728 144 G HA2 0.160 4.151 3.960 0.051 0.000 0.294 144 G HA3 0.160 4.151 3.960 0.051 0.000 0.294 144 G C -0.906 173.822 174.900 -0.286 0.000 1.342 144 G CA 0.211 45.166 45.100 -0.242 0.000 0.866 144 G HN 0.565 nan 8.290 nan 0.000 0.534 145 P HA -0.114 nan 4.420 nan 0.000 0.216 145 P C 1.892 179.109 177.300 -0.138 0.000 1.157 145 P CA 2.178 65.085 63.100 -0.321 0.000 0.880 145 P CB -0.022 31.459 31.700 -0.365 0.000 0.791 146 K N -0.867 119.486 120.400 -0.079 0.000 2.147 146 K HA -0.178 4.172 4.320 0.051 0.000 0.205 146 K C 2.032 178.626 176.600 -0.009 0.000 1.049 146 K CA 1.205 57.474 56.287 -0.030 0.000 0.936 146 K CB -0.212 32.285 32.500 -0.005 0.000 0.722 146 K HN 0.088 nan 8.250 nan 0.000 0.446 147 E N 1.121 121.315 120.200 -0.009 0.000 2.122 147 E HA -0.000 4.380 4.350 0.051 0.000 0.190 147 E C 1.752 178.384 176.600 0.054 0.000 0.977 147 E CA 0.332 56.746 56.400 0.023 0.000 0.820 147 E CB 0.009 29.716 29.700 0.012 0.000 0.770 147 E HN 0.123 nan 8.360 nan 0.000 0.462 148 L N 0.238 121.471 121.223 0.018 0.000 2.017 148 L HA -0.197 4.173 4.340 0.051 0.000 0.208 148 L C 1.918 178.884 176.870 0.159 0.000 1.073 148 L CA 1.784 56.675 54.840 0.084 0.000 0.745 148 L CB -0.492 41.596 42.059 0.049 0.000 0.894 148 L HN 0.249 nan 8.230 nan 0.000 0.432 149 T N -0.099 114.502 114.554 0.079 0.000 2.720 149 T HA -0.176 4.205 4.350 0.051 0.000 0.268 149 T C 1.861 176.624 174.700 0.104 0.000 1.037 149 T CA 1.264 63.412 62.100 0.080 0.000 1.144 149 T CB -0.267 68.613 68.868 0.020 0.000 0.864 149 T HN 0.521 nan 8.240 nan 0.000 0.444 150 A N 0.994 123.866 122.820 0.087 0.000 1.933 150 A HA -0.030 4.320 4.320 0.051 0.000 0.218 150 A C 2.001 179.681 177.584 0.160 0.000 1.175 150 A CA 1.341 53.430 52.037 0.087 0.000 0.628 150 A CB -0.928 18.106 19.000 0.056 0.000 0.814 150 A HN 0.517 nan 8.150 nan 0.000 0.444 151 F N 0.244 120.223 119.950 0.049 0.000 2.134 151 F HA -0.141 4.415 4.527 0.049 0.000 0.299 151 F C 1.755 177.600 175.800 0.075 0.000 1.097 151 F CA 1.425 59.459 58.000 0.057 0.000 1.264 151 F CB -0.226 38.801 39.000 0.044 0.000 1.001 151 F HN 0.134 nan 8.300 nan 0.000 0.479 152 L N 0.356 121.634 121.223 0.091 0.000 2.017 152 L HA -0.225 4.145 4.340 0.051 0.000 0.208 152 L C 2.473 179.341 176.870 -0.004 0.000 1.073 152 L CA 2.153 56.988 54.840 -0.008 0.000 0.745 152 L CB -1.842 40.286 42.059 0.116 0.000 0.894 152 L HN 0.288 nan 8.230 nan 0.000 0.432 153 H N -0.393 118.661 119.070 -0.026 0.000 2.353 153 H HA -0.177 4.409 4.556 0.050 0.000 0.298 153 H C 2.042 177.354 175.328 -0.026 0.000 1.103 153 H CA 2.203 58.224 56.048 -0.046 0.000 1.293 153 H CB 0.082 29.764 29.762 -0.132 0.000 1.372 153 H HN 0.358 nan 8.280 nan 0.000 0.501 154 N N -0.446 118.279 118.700 0.042 0.000 2.381 154 N HA -0.092 4.678 4.740 0.051 0.000 0.182 154 N C 1.348 176.797 175.510 -0.103 0.000 1.025 154 N CA 1.254 54.297 53.050 -0.012 0.000 0.888 154 N CB -0.002 38.473 38.487 -0.020 0.000 0.965 154 N HN 0.583 nan 8.380 nan 0.000 0.438 155 M N -3.106 116.376 119.600 -0.196 0.000 2.493 155 M HA 0.405 4.915 4.480 0.051 0.000 0.244 155 M C 0.728 176.954 176.300 -0.124 0.000 1.182 155 M CA 0.274 55.456 55.300 -0.197 0.000 0.981 155 M CB 0.670 33.069 32.600 -0.334 0.000 1.551 155 M HN 0.017 nan 8.290 nan 0.000 0.476 156 G N 0.699 109.446 108.800 -0.088 0.000 2.176 156 G HA2 -0.232 3.759 3.960 0.051 0.000 0.232 156 G HA3 -0.232 3.759 3.960 0.051 0.000 0.232 156 G C -0.495 174.310 174.900 -0.160 0.000 0.986 156 G CA 0.143 45.158 45.100 -0.142 0.000 0.643 156 G HN 0.598 nan 8.290 nan 0.000 0.522 157 D N 0.447 120.828 120.400 -0.032 0.000 2.396 157 D HA 0.499 5.169 4.640 0.051 0.000 0.225 157 D C 0.625 177.012 176.300 0.145 0.000 1.121 157 D CA -0.566 53.440 54.000 0.010 0.000 0.853 157 D CB 0.263 41.072 40.800 0.015 0.000 1.043 157 D HN 0.263 nan 8.370 nan 0.000 0.500 158 H N 2.326 121.321 119.070 -0.125 0.000 2.505 158 H HA 0.220 4.806 4.556 0.051 0.000 0.289 158 H C 1.228 176.569 175.328 0.022 0.000 1.052 158 H CA -0.084 55.919 56.048 -0.075 0.000 1.156 158 H CB 0.592 30.285 29.762 -0.116 0.000 1.507 158 H HN 0.206 nan 8.280 nan 0.000 0.548 159 V N -0.651 119.336 119.914 0.122 0.000 2.854 159 V HA 0.014 4.165 4.120 0.051 0.000 0.236 159 V C 0.845 176.979 176.094 0.066 0.000 1.157 159 V CA 0.655 63.004 62.300 0.080 0.000 1.187 159 V CB 0.197 32.053 31.823 0.054 0.000 0.949 159 V HN 0.220 nan 8.190 nan 0.000 0.488 160 T N 4.232 118.828 114.554 0.070 0.000 2.928 160 T HA 0.335 4.716 4.350 0.051 0.000 0.305 160 T C -0.070 174.665 174.700 0.058 0.000 1.035 160 T CA 0.240 62.378 62.100 0.063 0.000 1.145 160 T CB -0.007 68.912 68.868 0.084 0.000 0.963 160 T HN 0.606 nan 8.240 nan 0.000 0.545 161 R N 2.137 122.654 120.500 0.028 0.000 2.584 161 R HA 0.605 4.975 4.340 0.051 0.000 0.276 161 R C -1.792 174.488 176.300 -0.034 0.000 1.046 161 R CA -1.041 55.064 56.100 0.009 0.000 0.906 161 R CB 1.318 31.618 30.300 0.001 0.000 1.215 161 R HN 0.422 nan 8.270 nan 0.000 0.449 162 L N 2.987 124.174 121.223 -0.061 0.000 2.322 162 L HA 0.373 4.743 4.340 0.051 0.000 0.281 162 L C -0.453 176.325 176.870 -0.153 0.000 1.014 162 L CA -0.200 54.546 54.840 -0.156 0.000 0.815 162 L CB 1.927 43.855 42.059 -0.220 0.000 1.247 162 L HN 0.935 nan 8.230 nan 0.000 0.421 163 D N 2.816 123.119 120.400 -0.162 0.000 2.482 163 D HA 0.134 4.805 4.640 0.051 0.000 0.251 163 D C 0.303 176.542 176.300 -0.101 0.000 1.073 163 D CA 0.170 54.106 54.000 -0.106 0.000 0.892 163 D CB 1.452 42.215 40.800 -0.061 0.000 1.202 163 D HN 0.461 nan 8.370 nan 0.000 0.496 164 R N -0.741 119.672 120.500 -0.145 0.000 2.950 164 R HA 0.469 4.839 4.340 0.051 0.000 0.253 164 R C -1.139 175.070 176.300 -0.153 0.000 1.168 164 R CA -0.674 55.414 56.100 -0.020 0.000 1.014 164 R CB 1.348 31.664 30.300 0.026 0.000 1.228 164 R HN -0.133 nan 8.270 nan 0.000 0.487 165 W N 0.030 121.278 121.300 -0.087 0.000 2.594 165 W HA 0.393 5.044 4.660 -0.016 0.000 0.365 165 W C 0.025 176.516 176.519 -0.046 0.000 1.196 165 W CA -0.486 56.820 57.345 -0.065 0.000 1.258 165 W CB 0.524 29.972 29.460 -0.021 0.000 1.405 165 W HN 0.137 nan 8.180 nan 0.000 0.640 166 E N 2.423 122.769 120.200 0.244 0.000 2.373 166 E HA 0.058 4.438 4.350 0.051 0.000 0.267 166 E C -1.513 175.183 176.600 0.159 0.000 1.032 166 E CA -1.135 55.374 56.400 0.182 0.000 0.889 166 E CB 0.926 30.751 29.700 0.208 0.000 0.984 166 E HN 0.135 nan 8.360 nan 0.000 0.425 167 P HA 0.099 nan 4.420 nan 0.000 0.261 167 P C 0.327 177.671 177.300 0.074 0.000 1.268 167 P CA 0.270 63.430 63.100 0.099 0.000 0.833 167 P CB 0.617 32.370 31.700 0.088 0.000 1.231 168 E N 0.824 121.068 120.200 0.074 0.000 2.204 168 E HA -0.117 4.263 4.350 0.051 0.000 0.194 168 E C 1.790 178.405 176.600 0.025 0.000 0.989 168 E CA 0.913 57.344 56.400 0.051 0.000 0.824 168 E CB -1.024 28.712 29.700 0.060 0.000 0.756 168 E HN 0.301 nan 8.360 nan 0.000 0.477 169 L N -0.729 120.496 121.223 0.002 0.000 2.549 169 L HA 0.015 4.385 4.340 0.051 0.000 0.230 169 L C 0.935 177.793 176.870 -0.020 0.000 1.162 169 L CA 1.318 56.127 54.840 -0.051 0.000 0.834 169 L CB -0.266 41.689 42.059 -0.173 0.000 0.947 169 L HN -0.040 nan 8.230 nan 0.000 0.452 170 N N 0.270 118.981 118.700 0.018 0.000 2.270 170 N HA -0.035 4.735 4.740 0.051 0.000 0.198 170 N C 1.296 176.824 175.510 0.030 0.000 1.117 170 N CA 0.312 53.384 53.050 0.037 0.000 0.845 170 N CB 0.270 38.791 38.487 0.056 0.000 0.980 170 N HN 0.615 nan 8.380 nan 0.000 0.486 171 E N 1.339 121.550 120.200 0.019 0.000 2.085 171 E HA -0.069 4.312 4.350 0.051 0.000 0.194 171 E C 0.267 176.876 176.600 0.014 0.000 0.994 171 E CA 0.990 57.400 56.400 0.017 0.000 0.801 171 E CB -0.005 29.702 29.700 0.011 0.000 0.743 171 E HN 0.290 nan 8.360 nan 0.000 0.453 172 A N 0.188 123.013 122.820 0.008 0.000 2.667 172 A HA -0.212 4.138 4.320 0.051 0.000 0.298 172 A C 0.130 177.713 177.584 -0.002 0.000 1.483 172 A CA 0.382 52.422 52.037 0.005 0.000 0.738 172 A CB -2.511 16.504 19.000 0.025 0.000 1.067 172 A HN 0.325 nan 8.150 nan 0.000 0.451 173 I N 1.696 122.260 120.570 -0.009 0.000 2.618 173 I HA 0.143 4.343 4.170 0.051 0.000 0.284 173 I C -1.292 174.811 176.117 -0.023 0.000 1.146 173 I CA -1.424 59.869 61.300 -0.012 0.000 1.425 173 I CB 0.553 38.545 38.000 -0.012 0.000 1.383 173 I HN 0.299 nan 8.210 nan 0.000 0.562 174 P HA -0.040 nan 4.420 nan 0.000 0.261 174 P C -0.305 176.969 177.300 -0.043 0.000 1.183 174 P CA 0.429 63.508 63.100 -0.036 0.000 0.761 174 P CB 0.331 32.016 31.700 -0.025 0.000 0.785 175 N N -0.941 117.721 118.700 -0.062 0.000 2.965 175 N HA -0.159 4.612 4.740 0.051 0.000 0.232 175 N C 0.046 175.524 175.510 -0.054 0.000 0.913 175 N CA 1.088 54.100 53.050 -0.063 0.000 0.981 175 N CB -1.504 36.955 38.487 -0.048 0.000 1.077 175 N HN 0.516 nan 8.380 nan 0.000 0.589 176 D N 1.361 121.732 120.400 -0.048 0.000 2.390 176 D HA 0.150 4.820 4.640 0.051 0.000 0.249 176 D C 1.014 177.284 176.300 -0.049 0.000 1.144 176 D CA 0.360 54.336 54.000 -0.040 0.000 0.880 176 D CB 0.724 41.505 40.800 -0.032 0.000 1.182 176 D HN 0.164 nan 8.370 nan 0.000 0.451 177 E N 1.969 122.144 120.200 -0.042 0.000 2.371 177 E HA 0.012 4.393 4.350 0.051 0.000 0.194 177 E C 0.259 176.835 176.600 -0.040 0.000 1.012 177 E CA 0.096 56.471 56.400 -0.043 0.000 0.860 177 E CB 0.335 30.016 29.700 -0.031 0.000 0.811 177 E HN 0.346 nan 8.360 nan 0.000 0.502 178 R N 1.844 122.321 120.500 -0.038 0.000 2.585 178 R HA -0.053 4.317 4.340 0.051 0.000 0.275 178 R C -0.312 175.955 176.300 -0.055 0.000 1.018 178 R CA 0.532 56.607 56.100 -0.042 0.000 1.072 178 R CB 0.181 30.460 30.300 -0.036 0.000 0.953 178 R HN 0.129 nan 8.270 nan 0.000 0.419 179 D N 0.233 120.590 120.400 -0.071 0.000 2.772 179 D HA -0.156 4.515 4.640 0.051 0.000 0.233 179 D C -0.213 176.046 176.300 -0.067 0.000 1.143 179 D CA 1.716 55.659 54.000 -0.094 0.000 0.700 179 D CB -1.129 39.602 40.800 -0.116 0.000 1.076 179 D HN 0.741 nan 8.370 nan 0.000 0.430 180 T N -3.921 110.601 114.554 -0.053 0.000 2.916 180 T HA 0.715 5.096 4.350 0.051 0.000 0.292 180 T C -0.008 174.670 174.700 -0.036 0.000 1.064 180 T CA -0.477 61.586 62.100 -0.060 0.000 1.011 180 T CB 3.458 72.286 68.868 -0.067 0.000 1.152 180 T HN 0.027 nan 8.240 nan 0.000 0.510 181 T N 0.029 114.551 114.554 -0.053 0.000 2.716 181 T HA 0.721 5.101 4.350 0.051 0.000 0.286 181 T C -1.354 173.362 174.700 0.027 0.000 1.052 181 T CA -0.934 61.168 62.100 0.002 0.000 1.024 181 T CB 1.431 70.322 68.868 0.038 0.000 1.349 181 T HN 0.733 nan 8.240 nan 0.000 0.525 182 M N 1.633 121.284 119.600 0.085 0.000 2.535 182 M HA 0.378 4.889 4.480 0.051 0.000 0.314 182 M C -1.902 174.508 176.300 0.183 0.000 1.153 182 M CA -2.170 53.219 55.300 0.148 0.000 0.924 182 M CB 2.516 35.180 32.600 0.107 0.000 1.710 182 M HN 0.362 nan 8.290 nan 0.000 0.451 183 P HA -0.198 nan 4.420 nan 0.000 0.216 183 P C 0.931 178.297 177.300 0.111 0.000 1.154 183 P CA 1.800 65.020 63.100 0.200 0.000 0.865 183 P CB 0.069 31.859 31.700 0.150 0.000 0.789 184 A N -0.418 122.454 122.820 0.087 0.000 1.898 184 A HA -0.064 4.286 4.320 0.051 0.000 0.216 184 A C 2.315 179.925 177.584 0.042 0.000 1.181 184 A CA 2.006 54.071 52.037 0.047 0.000 0.620 184 A CB -1.560 17.462 19.000 0.037 0.000 0.819 184 A HN 0.195 nan 8.150 nan 0.000 0.442 185 A N -0.866 121.988 122.820 0.056 0.000 1.873 185 A HA -0.089 4.261 4.320 0.051 0.000 0.215 185 A C 2.190 179.812 177.584 0.063 0.000 1.186 185 A CA 2.237 54.302 52.037 0.046 0.000 0.616 185 A CB -0.511 18.520 19.000 0.052 0.000 0.823 185 A HN 0.564 nan 8.150 nan 0.000 0.442 186 M N 0.422 120.083 119.600 0.102 0.000 2.117 186 M HA -0.019 4.492 4.480 0.051 0.000 0.262 186 M C 2.111 178.461 176.300 0.083 0.000 1.065 186 M CA 1.760 57.133 55.300 0.123 0.000 1.114 186 M CB -0.701 32.027 32.600 0.213 0.000 1.361 186 M HN 0.363 nan 8.290 nan 0.000 0.408 187 A N -1.170 121.684 122.820 0.058 0.000 1.902 187 A HA -0.161 4.190 4.320 0.051 0.000 0.217 187 A C 2.226 179.821 177.584 0.017 0.000 1.181 187 A CA 2.380 54.430 52.037 0.022 0.000 0.623 187 A CB -1.418 17.577 19.000 -0.008 0.000 0.818 187 A HN 0.578 nan 8.150 nan 0.000 0.443 188 T N -0.490 114.072 114.554 0.014 0.000 2.777 188 T HA -0.088 4.293 4.350 0.051 0.000 0.266 188 T C 2.015 176.720 174.700 0.007 0.000 1.040 188 T CA 1.806 63.906 62.100 0.001 0.000 1.141 188 T CB -0.477 68.384 68.868 -0.010 0.000 0.868 188 T HN 0.544 nan 8.240 nan 0.000 0.444 189 T N 2.462 117.029 114.554 0.022 0.000 2.746 189 T HA 0.043 4.424 4.350 0.051 0.000 0.267 189 T C 1.904 176.633 174.700 0.047 0.000 1.039 189 T CA 0.694 62.812 62.100 0.030 0.000 1.142 189 T CB -0.391 68.508 68.868 0.053 0.000 0.866 189 T HN 0.190 nan 8.240 nan 0.000 0.444 190 L N 0.638 121.895 121.223 0.057 0.000 2.046 190 L HA -0.104 4.267 4.340 0.051 0.000 0.208 190 L C 2.867 179.765 176.870 0.047 0.000 1.077 190 L CA 1.523 56.400 54.840 0.062 0.000 0.747 190 L CB -0.373 41.722 42.059 0.060 0.000 0.896 190 L HN 0.225 nan 8.230 nan 0.000 0.432 191 R N 0.332 120.850 120.500 0.030 0.000 2.073 191 R HA -0.212 4.158 4.340 0.051 0.000 0.234 191 R C 2.268 178.577 176.300 0.015 0.000 1.134 191 R CA 1.678 57.789 56.100 0.018 0.000 0.952 191 R CB -0.055 30.247 30.300 0.003 0.000 0.850 191 R HN 0.284 nan 8.270 nan 0.000 0.433 192 K N 0.083 120.489 120.400 0.010 0.000 2.057 192 K HA -0.146 4.204 4.320 0.051 0.000 0.207 192 K C 2.027 178.640 176.600 0.022 0.000 1.049 192 K CA 1.067 57.357 56.287 0.004 0.000 0.931 192 K CB -0.171 32.321 32.500 -0.014 0.000 0.714 192 K HN 0.111 nan 8.250 nan 0.000 0.440 193 L N 0.605 121.855 121.223 0.045 0.000 2.046 193 L HA -0.127 4.243 4.340 0.051 0.000 0.208 193 L C 1.911 178.817 176.870 0.060 0.000 1.077 193 L CA 1.549 56.435 54.840 0.076 0.000 0.747 193 L CB -0.485 41.638 42.059 0.107 0.000 0.896 193 L HN 0.104 nan 8.230 nan 0.000 0.432 194 L N -1.566 119.686 121.223 0.047 0.000 2.307 194 L HA 0.015 4.385 4.340 0.051 0.000 0.211 194 L C 2.084 178.962 176.870 0.014 0.000 1.099 194 L CA 1.629 56.490 54.840 0.035 0.000 0.816 194 L CB -0.822 41.262 42.059 0.042 0.000 0.952 194 L HN 0.482 nan 8.230 nan 0.000 0.455 195 T N -5.168 109.392 114.554 0.009 0.000 3.016 195 T HA 0.339 4.719 4.350 0.051 0.000 0.271 195 T C 0.956 175.653 174.700 -0.004 0.000 0.968 195 T CA 0.253 62.350 62.100 -0.004 0.000 0.891 195 T CB 0.002 68.864 68.868 -0.010 0.000 1.149 195 T HN 0.104 nan 8.240 nan 0.000 0.524 196 G N 0.703 109.504 108.800 0.002 0.000 2.563 196 G HA2 0.425 4.415 3.960 0.051 0.000 0.283 196 G HA3 0.425 4.415 3.960 0.051 0.000 0.283 196 G C 0.186 175.087 174.900 0.003 0.000 1.309 196 G CA -0.598 44.501 45.100 -0.002 0.000 1.022 196 G HN 0.390 nan 8.290 nan 0.000 0.501 197 E N -0.485 119.715 120.200 0.001 0.000 2.476 197 E HA 0.110 4.490 4.350 0.051 0.000 0.191 197 E C 2.135 178.745 176.600 0.016 0.000 1.064 197 E CA -0.373 56.031 56.400 0.005 0.000 0.866 197 E CB 0.168 29.868 29.700 0.001 0.000 0.952 197 E HN 0.333 nan 8.360 nan 0.000 0.492 198 L N 0.461 121.697 121.223 0.021 0.000 2.056 198 L HA -0.076 4.294 4.340 0.051 0.000 0.207 198 L C 0.342 177.256 176.870 0.073 0.000 1.078 198 L CA 0.939 55.804 54.840 0.042 0.000 0.749 198 L CB 0.231 42.313 42.059 0.038 0.000 0.901 198 L HN 0.133 nan 8.230 nan 0.000 0.433 199 L N -0.947 120.317 121.223 0.067 0.000 2.331 199 L HA 0.284 4.654 4.340 0.051 0.000 0.275 199 L C 0.461 177.351 176.870 0.033 0.000 1.022 199 L CA 0.069 54.948 54.840 0.065 0.000 0.812 199 L CB 1.283 43.384 42.059 0.071 0.000 1.257 199 L HN -0.182 nan 8.230 nan 0.000 0.435 200 T N 2.435 117.004 114.554 0.025 0.000 2.937 200 T HA 0.003 4.384 4.350 0.051 0.000 0.316 200 T C 1.454 176.151 174.700 -0.005 0.000 1.079 200 T CA 0.062 62.167 62.100 0.008 0.000 1.131 200 T CB 0.227 69.099 68.868 0.007 0.000 1.000 200 T HN 0.483 nan 8.240 nan 0.000 0.549 201 L N 3.528 124.743 121.223 -0.013 0.000 2.042 201 L HA -0.124 4.246 4.340 0.051 0.000 0.210 201 L C 2.474 179.321 176.870 -0.038 0.000 1.076 201 L CA 2.580 57.406 54.840 -0.024 0.000 0.749 201 L CB -1.524 40.520 42.059 -0.025 0.000 0.893 201 L HN 0.856 nan 8.230 nan 0.000 0.432 202 A N -1.215 121.581 122.820 -0.040 0.000 2.019 202 A HA -0.154 4.196 4.320 0.051 0.000 0.219 202 A C 2.403 179.938 177.584 -0.080 0.000 1.164 202 A CA 1.718 53.720 52.037 -0.059 0.000 0.644 202 A CB -0.502 18.469 19.000 -0.049 0.000 0.805 202 A HN 0.555 nan 8.150 nan 0.000 0.449 203 S N -0.693 114.973 115.700 -0.056 0.000 2.371 203 S HA -0.094 4.406 4.470 0.051 0.000 0.224 203 S C 2.081 176.640 174.600 -0.068 0.000 1.029 203 S CA 1.095 59.258 58.200 -0.062 0.000 0.978 203 S CB -0.239 62.955 63.200 -0.011 0.000 0.833 203 S HN 0.634 nan 8.310 nan 0.000 0.466 204 R N 0.854 121.332 120.500 -0.038 0.000 2.091 204 R HA -0.127 4.244 4.340 0.051 0.000 0.238 204 R C 2.540 178.805 176.300 -0.058 0.000 1.136 204 R CA 1.482 57.566 56.100 -0.026 0.000 0.959 204 R CB -0.329 29.962 30.300 -0.014 0.000 0.856 204 R HN 0.247 nan 8.270 nan 0.000 0.437 205 Q N 0.865 120.615 119.800 -0.083 0.000 2.084 205 Q HA -0.221 4.150 4.340 0.051 0.000 0.202 205 Q C 2.005 177.894 176.000 -0.185 0.000 0.978 205 Q CA 1.766 57.507 55.803 -0.104 0.000 0.844 205 Q CB -0.145 28.535 28.738 -0.097 0.000 0.898 205 Q HN 0.147 nan 8.270 nan 0.000 0.426 206 Q N -0.347 119.284 119.800 -0.282 0.000 2.124 206 Q HA -0.090 4.280 4.340 0.051 0.000 0.202 206 Q C 1.874 177.423 176.000 -0.751 0.000 0.977 206 Q CA 1.343 56.797 55.803 -0.582 0.000 0.850 206 Q CB -0.474 27.884 28.738 -0.632 0.000 0.901 206 Q HN 0.528 nan 8.270 nan 0.000 0.429 207 L N -0.490 120.530 121.223 -0.340 0.000 2.056 207 L HA -0.139 4.231 4.340 0.051 0.000 0.207 207 L C 2.034 178.934 176.870 0.050 0.000 1.078 207 L CA 1.096 55.920 54.840 -0.026 0.000 0.749 207 L CB -0.367 41.732 42.059 0.066 0.000 0.901 207 L HN 0.349 nan 8.230 nan 0.000 0.433 208 I N 0.311 120.887 120.570 0.010 0.000 2.179 208 I HA -0.317 3.883 4.170 0.051 0.000 0.242 208 I C 2.226 178.395 176.117 0.086 0.000 1.088 208 I CA 1.497 62.852 61.300 0.092 0.000 1.357 208 I CB -1.022 37.029 38.000 0.086 0.000 1.051 208 I HN 0.303 nan 8.210 nan 0.000 0.409 209 D N -0.074 120.304 120.400 -0.036 0.000 2.133 209 D HA -0.234 4.437 4.640 0.051 0.000 0.195 209 D C 2.100 178.422 176.300 0.036 0.000 0.997 209 D CA 1.064 55.036 54.000 -0.046 0.000 0.840 209 D CB -0.265 40.422 40.800 -0.189 0.000 0.947 209 D HN 0.345 nan 8.370 nan 0.000 0.452 210 W N 0.708 122.020 121.300 0.020 0.000 2.355 210 W HA 0.013 4.706 4.660 0.054 0.000 0.309 210 W C 2.431 178.946 176.519 -0.007 0.000 1.206 210 W CA 0.409 57.754 57.345 -0.000 0.000 1.284 210 W CB -1.031 28.423 29.460 -0.010 0.000 1.145 210 W HN 0.078 nan 8.180 nan 0.000 0.502 211 M N -0.226 119.512 119.600 0.230 0.000 2.159 211 M HA -0.199 4.311 4.480 0.051 0.000 0.263 211 M C 1.964 178.286 176.300 0.037 0.000 1.063 211 M CA 1.754 57.125 55.300 0.117 0.000 1.110 211 M CB -0.713 31.953 32.600 0.110 0.000 1.374 211 M HN 0.000 nan 8.290 nan 0.000 0.411 212 E N 0.613 120.823 120.200 0.016 0.000 2.150 212 E HA -0.117 4.263 4.350 0.051 0.000 0.193 212 E C 1.436 178.014 176.600 -0.037 0.000 0.985 212 E CA 0.985 57.329 56.400 -0.095 0.000 0.814 212 E CB 0.106 29.752 29.700 -0.092 0.000 0.752 212 E HN 0.471 nan 8.360 nan 0.000 0.466 213 A N 1.248 124.091 122.820 0.040 0.000 2.291 213 A HA -0.010 4.341 4.320 0.051 0.000 0.220 213 A C 0.274 177.880 177.584 0.037 0.000 1.262 213 A CA -0.065 52.000 52.037 0.047 0.000 0.867 213 A CB -0.212 18.847 19.000 0.099 0.000 0.888 213 A HN 0.192 nan 8.150 nan 0.000 0.487 214 D N 0.422 120.834 120.400 0.020 0.000 2.531 214 D HA 0.027 4.697 4.640 0.051 0.000 0.239 214 D C 0.798 177.102 176.300 0.006 0.000 1.144 214 D CA 0.448 54.456 54.000 0.012 0.000 0.869 214 D CB 0.739 41.538 40.800 -0.002 0.000 1.160 214 D HN 0.013 nan 8.370 nan 0.000 0.484 215 K N 2.719 123.128 120.400 0.016 0.000 2.353 215 K HA 0.103 4.453 4.320 0.051 0.000 0.195 215 K C 0.399 177.010 176.600 0.018 0.000 1.031 215 K CA 0.014 56.311 56.287 0.017 0.000 1.079 215 K CB 0.769 33.286 32.500 0.028 0.000 0.857 215 K HN 0.255 nan 8.250 nan 0.000 0.535 216 V N 0.829 120.753 119.914 0.017 0.000 2.838 216 V HA 0.369 4.519 4.120 0.051 0.000 0.363 216 V C -0.135 175.956 176.094 -0.007 0.000 1.324 216 V CA 0.104 62.413 62.300 0.016 0.000 1.220 216 V CB 0.534 32.387 31.823 0.050 0.000 1.328 216 V HN 0.141 nan 8.190 nan 0.000 0.595 217 A N -0.768 122.044 122.820 -0.013 0.000 2.624 217 A HA 0.512 4.862 4.320 0.051 0.000 0.287 217 A C 1.804 179.372 177.584 -0.027 0.000 1.087 217 A CA 0.584 52.607 52.037 -0.023 0.000 0.964 217 A CB 0.176 19.161 19.000 -0.026 0.000 1.231 217 A HN 0.607 nan 8.150 nan 0.000 0.551 218 G N 2.131 110.917 108.800 -0.023 0.000 2.505 218 G HA2 -0.195 3.796 3.960 0.051 0.000 0.220 218 G HA3 -0.195 3.796 3.960 0.051 0.000 0.220 218 G C -0.024 174.857 174.900 -0.032 0.000 1.145 218 G CA 1.685 46.769 45.100 -0.027 0.000 0.761 218 G HN 0.515 nan 8.290 nan 0.000 0.571 219 P HA 0.219 nan 4.420 nan 0.000 0.257 219 P C 0.991 178.270 177.300 -0.034 0.000 1.281 219 P CA 0.131 63.213 63.100 -0.031 0.000 0.826 219 P CB 0.292 31.976 31.700 -0.026 0.000 1.237 220 L N -0.977 120.225 121.223 -0.034 0.000 2.600 220 L HA 0.236 4.607 4.340 0.051 0.000 0.179 220 L C 2.469 179.316 176.870 -0.038 0.000 1.609 220 L CA -0.477 54.342 54.840 -0.034 0.000 3.107 220 L CB -1.029 41.010 42.059 -0.033 0.000 2.940 220 L HN -0.255 nan 8.230 nan 0.000 0.916 221 L N -0.240 120.963 121.223 -0.034 0.000 2.141 221 L HA -0.104 4.267 4.340 0.051 0.000 0.209 221 L C 2.753 179.589 176.870 -0.058 0.000 1.094 221 L CA 1.103 55.922 54.840 -0.035 0.000 0.763 221 L CB -0.515 41.538 42.059 -0.011 0.000 0.908 221 L HN 0.387 nan 8.230 nan 0.000 0.437 222 R N 0.157 120.624 120.500 -0.056 0.000 2.127 222 R HA -0.150 4.221 4.340 0.051 0.000 0.238 222 R C 2.560 178.814 176.300 -0.076 0.000 1.134 222 R CA 1.637 57.697 56.100 -0.067 0.000 0.975 222 R CB -0.409 29.857 30.300 -0.057 0.000 0.865 222 R HN 0.473 nan 8.270 nan 0.000 0.447 223 S N -0.072 115.587 115.700 -0.068 0.000 2.453 223 S HA 0.001 4.502 4.470 0.051 0.000 0.231 223 S C 1.882 176.425 174.600 -0.094 0.000 1.005 223 S CA 0.817 58.974 58.200 -0.071 0.000 0.949 223 S CB 0.251 63.417 63.200 -0.057 0.000 0.774 223 S HN 0.340 nan 8.310 nan 0.000 0.510 224 A N 0.468 123.221 122.820 -0.111 0.000 2.267 224 A HA 0.494 4.844 4.320 0.051 0.000 0.213 224 A C 0.790 178.235 177.584 -0.231 0.000 1.192 224 A CA -0.346 51.601 52.037 -0.149 0.000 0.851 224 A CB -0.146 18.775 19.000 -0.131 0.000 0.881 224 A HN 0.521 nan 8.150 nan 0.000 0.494 225 L N 1.791 122.879 121.223 -0.226 0.000 2.455 225 L HA 0.201 4.571 4.340 0.051 0.000 0.272 225 L C -2.221 174.412 176.870 -0.395 0.000 1.174 225 L CA -1.387 53.253 54.840 -0.333 0.000 0.869 225 L CB 1.041 42.993 42.059 -0.179 0.000 1.130 225 L HN 0.133 nan 8.230 nan 0.000 0.474 226 P HA 0.118 nan 4.420 nan 0.000 0.272 226 P C -0.807 176.371 177.300 -0.203 0.000 1.230 226 P CA -0.477 62.331 63.100 -0.486 0.000 0.788 226 P CB 0.574 31.836 31.700 -0.731 0.000 0.949 227 A N 1.579 124.355 122.820 -0.073 0.000 2.540 227 A HA 0.410 4.760 4.320 0.051 0.000 0.239 227 A C 1.509 179.171 177.584 0.130 0.000 1.061 227 A CA 0.814 52.862 52.037 0.019 0.000 0.758 227 A CB -1.422 17.582 19.000 0.007 0.000 0.991 227 A HN 0.896 nan 8.150 nan 0.000 0.502 228 G N 0.689 109.568 108.800 0.130 0.000 2.217 228 G HA2 -0.245 3.745 3.960 0.051 0.000 0.246 228 G HA3 -0.245 3.745 3.960 0.051 0.000 0.246 228 G C 0.045 175.066 174.900 0.202 0.000 0.990 228 G CA 0.333 45.519 45.100 0.144 0.000 0.627 228 G HN 0.754 nan 8.290 nan 0.000 0.522 229 W N 0.216 121.488 121.300 -0.047 0.000 2.129 229 W HA 0.706 5.396 4.660 0.050 0.000 0.349 229 W C 0.498 177.034 176.519 0.029 0.000 1.279 229 W CA -0.907 56.411 57.345 -0.044 0.000 1.306 229 W CB 0.220 29.602 29.460 -0.130 0.000 1.140 229 W HN 0.106 nan 8.180 nan 0.000 0.613 230 F N 3.818 123.821 119.950 0.088 0.000 2.404 230 F HA 0.622 5.179 4.527 0.051 0.000 0.339 230 F C -0.717 175.142 175.800 0.097 0.000 1.105 230 F CA -1.092 56.943 58.000 0.058 0.000 1.087 230 F CB 0.468 39.468 39.000 0.001 0.000 1.143 230 F HN 0.136 nan 8.300 nan 0.000 0.491 231 I N 4.967 125.155 120.570 -0.637 0.000 2.619 231 I HA 0.726 4.926 4.170 0.051 0.000 0.292 231 I C -1.693 173.975 176.117 -0.749 0.000 1.100 231 I CA -0.640 60.389 61.300 -0.451 0.000 1.043 231 I CB 1.746 39.654 38.000 -0.155 0.000 1.239 231 I HN 0.785 nan 8.210 nan 0.000 0.420 232 A N 5.685 128.275 122.820 -0.384 0.000 2.335 232 A HA 0.792 5.142 4.320 0.051 0.000 0.304 232 A C -1.562 176.003 177.584 -0.031 0.000 1.118 232 A CA -0.392 51.540 52.037 -0.175 0.000 0.757 232 A CB 0.953 19.987 19.000 0.057 0.000 1.188 232 A HN 0.733 nan 8.150 nan 0.000 0.460 233 D N 0.886 121.270 120.400 -0.025 0.000 2.677 233 D HA 0.751 5.421 4.640 0.051 0.000 0.298 233 D C -0.963 175.337 176.300 -0.000 0.000 1.250 233 D CA -0.635 53.361 54.000 -0.007 0.000 0.888 233 D CB 1.205 41.989 40.800 -0.025 0.000 1.397 233 D HN 0.388 nan 8.370 nan 0.000 0.461 234 K N -0.457 119.939 120.400 -0.007 0.000 2.575 234 K HA 0.724 5.074 4.320 0.051 0.000 0.255 234 K C -1.812 174.779 176.600 -0.015 0.000 0.953 234 K CA -0.281 56.002 56.287 -0.005 0.000 0.840 234 K CB 1.821 34.322 32.500 0.003 0.000 1.303 234 K HN 0.744 nan 8.250 nan 0.000 0.438 235 A N 1.895 124.707 122.820 -0.013 0.000 2.284 235 A HA 0.973 5.323 4.320 0.051 0.000 0.317 235 A C -0.263 177.330 177.584 0.015 0.000 1.120 235 A CA -0.329 51.699 52.037 -0.014 0.000 0.900 235 A CB 1.287 20.274 19.000 -0.022 0.000 1.319 235 A HN 0.914 nan 8.150 nan 0.000 0.494 236 G N -2.111 106.708 108.800 0.031 0.000 2.673 236 G HA2 0.748 4.738 3.960 0.051 0.000 0.292 236 G HA3 0.748 4.738 3.960 0.051 0.000 0.292 236 G C -0.998 173.934 174.900 0.053 0.000 1.450 236 G CA 0.258 45.396 45.100 0.063 0.000 0.837 236 G HN 1.763 nan 8.290 nan 0.000 0.505 237 A N -0.770 122.074 122.820 0.039 0.000 2.566 237 A HA 1.053 5.404 4.320 0.051 0.000 0.292 237 A C 0.049 177.663 177.584 0.049 0.000 1.112 237 A CA -0.050 52.011 52.037 0.039 0.000 0.707 237 A CB 1.914 20.912 19.000 -0.003 0.000 1.302 237 A HN 2.239 nan 8.150 nan 0.000 0.409 241 R N 0.084 120.604 120.500 0.033 0.000 3.416 241 R HA -0.245 4.125 4.340 0.051 0.000 0.263 241 R C 0.546 176.875 176.300 0.047 0.000 1.053 241 R CA 0.827 56.948 56.100 0.035 0.000 0.705 241 R CB -2.264 28.054 30.300 0.030 0.000 1.124 241 R HN 1.085 nan 8.270 nan 0.000 0.444 242 G N -0.882 107.946 108.800 0.047 0.000 2.168 242 G HA2 -0.380 3.610 3.960 0.051 0.000 0.263 242 G HA3 -0.380 3.610 3.960 0.051 0.000 0.263 242 G C 0.199 175.145 174.900 0.076 0.000 0.977 242 G CA 0.443 45.576 45.100 0.055 0.000 0.659 242 G HN 0.470 nan 8.290 nan 0.000 0.533 243 S N -0.296 115.456 115.700 0.086 0.000 2.549 243 S HA 0.574 5.074 4.470 0.051 0.000 0.286 243 S C 0.403 175.067 174.600 0.108 0.000 1.314 243 S CA 0.528 58.800 58.200 0.120 0.000 1.062 243 S CB 1.592 64.863 63.200 0.119 0.000 0.865 243 S HN 0.834 nan 8.310 nan 0.000 0.498 244 R N 0.587 121.169 120.500 0.135 0.000 2.629 244 R HA 0.626 4.996 4.340 0.051 0.000 0.266 244 R C -0.670 175.704 176.300 0.123 0.000 1.051 244 R CA -0.064 56.094 56.100 0.097 0.000 0.895 244 R CB 1.419 31.753 30.300 0.055 0.000 1.246 244 R HN 0.865 nan 8.270 nan 0.000 0.459 245 G N 2.138 110.975 108.800 0.063 0.000 2.523 245 G HA2 0.569 4.560 3.960 0.051 0.000 0.291 245 G HA3 0.569 4.560 3.960 0.051 0.000 0.291 245 G C -1.926 172.885 174.900 -0.149 0.000 1.450 245 G CA -0.432 44.619 45.100 -0.081 0.000 0.790 245 G HN 0.663 nan 8.290 nan 0.000 0.496 246 I N 0.100 120.483 120.570 -0.311 0.000 2.787 246 I HA 0.616 4.816 4.170 0.051 0.000 0.294 246 I C -1.156 174.803 176.117 -0.263 0.000 1.365 246 I CA -1.342 59.837 61.300 -0.201 0.000 1.029 246 I CB 2.104 40.039 38.000 -0.108 0.000 1.313 246 I HN 0.738 nan 8.210 nan 0.000 0.431 247 I N 4.416 124.895 120.570 -0.152 0.000 2.603 247 I HA 1.002 5.202 4.170 0.051 0.000 0.300 247 I C -0.783 175.312 176.117 -0.036 0.000 1.017 247 I CA -0.485 60.753 61.300 -0.103 0.000 1.098 247 I CB 1.926 39.903 38.000 -0.038 0.000 1.279 247 I HN 0.649 nan 8.210 nan 0.000 0.437 248 A N 3.739 126.557 122.820 -0.003 0.000 2.577 248 A HA 0.848 5.199 4.320 0.051 0.000 0.297 248 A C -1.248 176.389 177.584 0.088 0.000 1.060 248 A CA -0.445 51.615 52.037 0.039 0.000 0.697 248 A CB 1.506 20.530 19.000 0.039 0.000 1.281 248 A HN 1.276 nan 8.150 nan 0.000 0.402 249 A N 1.692 124.595 122.820 0.138 0.000 2.318 249 A HA 0.829 5.179 4.320 0.051 0.000 0.317 249 A C -0.432 177.331 177.584 0.297 0.000 1.159 249 A CA -0.298 51.864 52.037 0.208 0.000 0.799 249 A CB 0.314 19.453 19.000 0.232 0.000 1.194 249 A HN 2.166 nan 8.150 nan 0.000 0.479 250 L N 0.343 121.772 121.223 0.343 0.000 2.479 250 L HA 1.083 5.454 4.340 0.051 0.000 0.255 250 L C -0.269 176.851 176.870 0.416 0.000 1.026 250 L CA -0.606 54.471 54.840 0.395 0.000 0.842 250 L CB 2.151 44.411 42.059 0.335 0.000 1.444 250 L HN 1.182 nan 8.230 nan 0.000 0.409 251 G N 0.196 109.138 108.800 0.236 0.000 2.489 251 G HA2 0.540 4.530 3.960 0.051 0.000 0.291 251 G HA3 0.540 4.530 3.960 0.051 0.000 0.291 251 G C -3.411 170.987 174.900 -0.837 0.000 1.487 251 G CA -0.714 44.309 45.100 -0.128 0.000 0.795 251 G HN 0.536 nan 8.290 nan 0.000 0.513 255 G N 2.355 111.114 108.800 -0.067 0.000 2.203 255 G HA2 -0.320 3.670 3.960 0.051 0.000 0.263 255 G HA3 -0.320 3.670 3.960 0.051 0.000 0.263 255 G C 0.280 175.148 174.900 -0.053 0.000 1.012 255 G CA 1.204 46.331 45.100 0.044 0.000 0.749 255 G HN 0.468 nan 8.290 nan 0.000 0.512 256 K N 0.260 120.574 120.400 -0.144 0.000 2.513 256 K HA 0.590 4.940 4.320 0.051 0.000 0.251 256 K C -2.939 173.526 176.600 -0.225 0.000 0.939 256 K CA -2.244 53.862 56.287 -0.303 0.000 0.793 256 K CB 3.033 35.410 32.500 -0.205 0.000 1.241 256 K HN -0.026 nan 8.250 nan 0.000 0.431 257 P HA 0.065 nan 4.420 nan 0.000 0.276 257 P C -0.369 176.945 177.300 0.023 0.000 1.230 257 P CA -0.188 62.919 63.100 0.013 0.000 0.776 257 P CB 1.243 32.979 31.700 0.060 0.000 0.888 258 S N 1.277 117.056 115.700 0.132 0.000 2.820 258 S HA 0.331 4.831 4.470 0.051 0.000 0.265 258 S C 0.434 175.083 174.600 0.081 0.000 1.043 258 S CA -0.468 57.783 58.200 0.086 0.000 1.245 258 S CB 0.276 63.524 63.200 0.079 0.000 1.187 258 S HN 0.340 nan 8.310 nan 0.000 0.673 259 R N 0.369 120.963 120.500 0.157 0.000 2.651 259 R HA 0.662 5.033 4.340 0.051 0.000 0.278 259 R C -1.582 174.790 176.300 0.119 0.000 1.010 259 R CA -0.386 55.763 56.100 0.080 0.000 0.896 259 R CB 1.735 32.039 30.300 0.007 0.000 1.211 259 R HN 0.250 nan 8.270 nan 0.000 0.456 260 I N 2.395 122.992 120.570 0.045 0.000 2.392 260 I HA 0.465 4.665 4.170 0.051 0.000 0.295 260 I C -0.648 175.462 176.117 -0.012 0.000 0.985 260 I CA -0.945 60.377 61.300 0.037 0.000 1.221 260 I CB 1.863 39.872 38.000 0.014 0.000 1.366 260 I HN 0.188 nan 8.210 nan 0.000 0.467 261 V N 6.832 126.736 119.914 -0.017 0.000 2.709 261 V HA 0.476 4.627 4.120 0.051 0.000 0.308 261 V C -0.513 175.501 176.094 -0.134 0.000 1.062 261 V CA -0.618 61.619 62.300 -0.105 0.000 0.901 261 V CB 2.504 34.327 31.823 0.001 0.000 1.003 261 V HN 0.372 nan 8.190 nan 0.000 0.425 262 V N 6.086 125.864 119.914 -0.227 0.000 2.588 262 V HA 0.612 4.763 4.120 0.051 0.000 0.304 262 V C -0.674 175.250 176.094 -0.283 0.000 1.042 262 V CA -0.389 61.765 62.300 -0.244 0.000 0.877 262 V CB 1.988 33.721 31.823 -0.149 0.000 0.996 262 V HN 0.714 nan 8.190 nan 0.000 0.425 263 I N 4.931 125.284 120.570 -0.361 0.000 2.534 263 I HA 0.549 4.749 4.170 0.051 0.000 0.288 263 I C -1.438 174.408 176.117 -0.451 0.000 1.077 263 I CA -0.470 60.697 61.300 -0.222 0.000 1.051 263 I CB 2.130 40.109 38.000 -0.035 0.000 1.234 263 I HN 0.494 nan 8.210 nan 0.000 0.425 264 Y N 2.911 123.039 120.300 -0.286 0.000 2.545 264 Y HA 0.706 5.287 4.550 0.053 0.000 0.348 264 Y C -0.052 175.636 175.900 -0.353 0.000 1.002 264 Y CA -0.662 57.225 58.100 -0.355 0.000 1.039 264 Y CB 2.743 40.858 38.460 -0.575 0.000 1.271 264 Y HN 0.452 nan 8.280 nan 0.000 0.467 265 T N -0.567 114.083 114.554 0.160 0.000 2.900 265 T HA 0.685 5.065 4.350 0.051 0.000 0.303 265 T C -0.963 173.939 174.700 0.337 0.000 1.142 265 T CA -0.991 61.264 62.100 0.258 0.000 1.007 265 T CB 2.126 71.091 68.868 0.163 0.000 1.156 265 T HN 0.584 nan 8.240 nan 0.000 0.490 266 T N -0.848 113.899 114.554 0.322 0.000 2.957 266 T HA 0.560 4.940 4.350 0.051 0.000 0.336 266 T C 0.770 175.551 174.700 0.134 0.000 1.462 266 T CA 0.891 63.113 62.100 0.203 0.000 1.073 266 T CB 0.900 69.884 68.868 0.193 0.000 1.319 266 T HN 1.776 nan 8.240 nan 0.000 0.485 267 G N 1.996 110.847 108.800 0.086 0.000 2.258 267 G HA2 -0.221 3.769 3.960 0.051 0.000 0.233 267 G HA3 -0.221 3.769 3.960 0.051 0.000 0.233 267 G C 0.529 175.463 174.900 0.058 0.000 1.006 267 G CA 0.623 45.759 45.100 0.059 0.000 0.620 267 G HN 1.336 nan 8.290 nan 0.000 0.511 268 S N 0.154 115.895 115.700 0.068 0.000 2.568 268 S HA 0.358 4.858 4.470 0.051 0.000 0.282 268 S C 1.260 175.884 174.600 0.039 0.000 1.338 268 S CA 0.899 59.131 58.200 0.053 0.000 1.045 268 S CB 0.851 64.084 63.200 0.055 0.000 0.873 268 S HN 0.454 nan 8.310 nan 0.000 0.516 269 Q N 1.915 121.734 119.800 0.031 0.000 2.280 269 Q HA 0.294 4.664 4.340 0.051 0.000 0.201 269 Q C 0.491 176.503 176.000 0.021 0.000 0.890 269 Q CA -0.190 55.628 55.803 0.024 0.000 0.947 269 Q CB 0.409 29.159 28.738 0.020 0.000 1.081 269 Q HN 0.740 nan 8.270 nan 0.000 0.502 270 A N 1.193 124.027 122.820 0.022 0.000 2.332 270 A HA 0.323 4.674 4.320 0.051 0.000 0.258 270 A C 0.608 178.201 177.584 0.015 0.000 1.087 270 A CA -0.432 51.616 52.037 0.017 0.000 0.802 270 A CB 0.249 19.259 19.000 0.017 0.000 1.042 270 A HN 0.304 nan 8.150 nan 0.000 0.489 271 T N -0.368 114.192 114.554 0.010 0.000 2.855 271 T HA 0.172 4.553 4.350 0.051 0.000 0.314 271 T C 1.104 175.807 174.700 0.005 0.000 1.077 271 T CA 0.500 62.604 62.100 0.007 0.000 1.095 271 T CB 0.183 69.053 68.868 0.003 0.000 0.987 271 T HN 0.626 nan 8.240 nan 0.000 0.546 272 M N 1.107 120.709 119.600 0.002 0.000 2.106 272 M HA -0.123 4.387 4.480 0.051 0.000 0.259 272 M C 1.479 177.776 176.300 -0.005 0.000 1.068 272 M CA 1.811 57.109 55.300 -0.002 0.000 1.100 272 M CB -1.180 31.414 32.600 -0.009 0.000 1.351 272 M HN 0.742 nan 8.290 nan 0.000 0.404 273 D N -0.126 120.271 120.400 -0.006 0.000 2.117 273 D HA -0.152 4.518 4.640 0.051 0.000 0.197 273 D C 1.958 178.253 176.300 -0.008 0.000 0.987 273 D CA 1.581 55.576 54.000 -0.008 0.000 0.829 273 D CB -0.253 40.543 40.800 -0.008 0.000 0.961 273 D HN 0.585 nan 8.370 nan 0.000 0.460 274 E N 0.267 120.464 120.200 -0.004 0.000 2.072 274 E HA -0.083 4.298 4.350 0.051 0.000 0.191 274 E C 2.237 178.835 176.600 -0.003 0.000 0.985 274 E CA 0.515 56.913 56.400 -0.004 0.000 0.801 274 E CB 0.052 29.753 29.700 0.000 0.000 0.750 274 E HN 0.139 nan 8.360 nan 0.000 0.452 275 R N 0.787 121.289 120.500 0.003 0.000 2.096 275 R HA -0.099 4.272 4.340 0.051 0.000 0.235 275 R C 1.994 178.292 176.300 -0.004 0.000 1.127 275 R CA 1.641 57.745 56.100 0.006 0.000 0.968 275 R CB -0.224 30.085 30.300 0.016 0.000 0.861 275 R HN 0.217 nan 8.270 nan 0.000 0.440 276 N N -0.055 118.639 118.700 -0.009 0.000 2.106 276 N HA -0.131 4.639 4.740 0.051 0.000 0.188 276 N C 1.779 177.276 175.510 -0.021 0.000 1.029 276 N CA 0.794 53.835 53.050 -0.016 0.000 0.848 276 N CB -0.054 38.422 38.487 -0.018 0.000 1.007 276 N HN 0.131 nan 8.380 nan 0.000 0.423 277 R N 0.828 121.316 120.500 -0.021 0.000 2.091 277 R HA -0.118 4.252 4.340 0.051 0.000 0.238 277 R C 2.191 178.473 176.300 -0.029 0.000 1.136 277 R CA 1.214 57.299 56.100 -0.025 0.000 0.959 277 R CB -0.076 30.211 30.300 -0.022 0.000 0.856 277 R HN 0.314 nan 8.270 nan 0.000 0.437 278 Q N 0.287 120.072 119.800 -0.026 0.000 2.079 278 Q HA -0.103 4.267 4.340 0.051 0.000 0.200 278 Q C 2.188 178.163 176.000 -0.041 0.000 0.974 278 Q CA 1.330 57.112 55.803 -0.034 0.000 0.840 278 Q CB -0.120 28.601 28.738 -0.028 0.000 0.898 278 Q HN 0.438 nan 8.270 nan 0.000 0.430 279 I N 0.468 121.019 120.570 -0.031 0.000 2.315 279 I HA -0.232 3.968 4.170 0.051 0.000 0.248 279 I C 2.294 178.393 176.117 -0.031 0.000 1.117 279 I CA 0.943 62.226 61.300 -0.030 0.000 1.404 279 I CB -0.392 37.594 38.000 -0.024 0.000 1.071 279 I HN 0.044 nan 8.210 nan 0.000 0.419 280 A N 0.426 123.226 122.820 -0.034 0.000 1.933 280 A HA -0.182 4.169 4.320 0.051 0.000 0.218 280 A C 2.224 179.780 177.584 -0.047 0.000 1.175 280 A CA 1.408 53.421 52.037 -0.040 0.000 0.628 280 A CB -0.379 18.595 19.000 -0.043 0.000 0.814 280 A HN 0.330 nan 8.150 nan 0.000 0.444 281 E N -0.028 120.143 120.200 -0.049 0.000 2.150 281 E HA -0.127 4.253 4.350 0.051 0.000 0.193 281 E C 1.942 178.507 176.600 -0.059 0.000 0.985 281 E CA 0.934 57.302 56.400 -0.054 0.000 0.814 281 E CB -0.367 29.302 29.700 -0.052 0.000 0.752 281 E HN 0.750 nan 8.360 nan 0.000 0.466 282 I N 0.731 121.260 120.570 -0.068 0.000 2.226 282 I HA -0.177 4.023 4.170 0.051 0.000 0.245 282 I C 2.505 178.608 176.117 -0.024 0.000 1.100 282 I CA 1.217 62.462 61.300 -0.091 0.000 1.374 282 I CB -0.555 37.367 38.000 -0.129 0.000 1.057 282 I HN 0.103 nan 8.210 nan 0.000 0.413 283 G N 0.624 109.423 108.800 -0.002 0.000 2.440 283 G HA2 -0.267 3.723 3.960 0.051 0.000 0.218 283 G HA3 -0.267 3.723 3.960 0.051 0.000 0.218 283 G C 1.876 176.764 174.900 -0.019 0.000 1.154 283 G CA 0.871 45.981 45.100 0.017 0.000 0.767 283 G HN 0.491 nan 8.290 nan 0.000 0.552 284 A N 1.186 123.974 122.820 -0.054 0.000 1.908 284 A HA -0.053 4.298 4.320 0.051 0.000 0.218 284 A C 2.744 180.289 177.584 -0.065 0.000 1.181 284 A CA 2.729 54.715 52.037 -0.085 0.000 0.627 284 A CB -0.662 18.290 19.000 -0.081 0.000 0.818 284 A HN 0.673 nan 8.150 nan 0.000 0.445 285 S N 0.262 115.952 115.700 -0.017 0.000 2.414 285 S HA -0.048 4.453 4.470 0.051 0.000 0.227 285 S C 1.778 176.457 174.600 0.130 0.000 1.022 285 S CA 1.085 59.312 58.200 0.045 0.000 0.958 285 S CB -0.812 62.441 63.200 0.089 0.000 0.797 285 S HN 0.797 nan 8.310 nan 0.000 0.493 286 L N 0.170 121.475 121.223 0.138 0.000 2.201 286 L HA 0.272 4.642 4.340 0.051 0.000 0.212 286 L C 2.021 179.093 176.870 0.337 0.000 1.105 286 L CA 1.298 56.296 54.840 0.264 0.000 0.775 286 L CB -0.761 41.490 42.059 0.319 0.000 0.913 286 L HN 0.197 nan 8.230 nan 0.000 0.440 287 I N -0.108 120.549 120.570 0.146 0.000 2.333 287 I HA -0.148 4.052 4.170 0.051 0.000 0.246 287 I C 2.668 178.768 176.117 -0.028 0.000 1.106 287 I CA 1.146 62.443 61.300 -0.006 0.000 1.411 287 I CB -0.250 37.551 38.000 -0.332 0.000 1.082 287 I HN 0.317 nan 8.210 nan 0.000 0.420 288 K N 0.330 120.656 120.400 -0.123 0.000 2.147 288 K HA -0.178 4.172 4.320 0.051 0.000 0.205 288 K C 1.087 177.491 176.600 -0.327 0.000 1.049 288 K CA 1.386 57.507 56.287 -0.278 0.000 0.936 288 K CB 0.053 32.282 32.500 -0.451 0.000 0.722 288 K HN 0.371 nan 8.250 nan 0.000 0.446 289 H N -0.734 118.378 119.070 0.070 0.000 2.490 289 H HA 0.016 4.603 4.556 0.050 0.000 0.285 289 H C -0.263 175.183 175.328 0.196 0.000 1.127 289 H CA -0.463 55.600 56.048 0.026 0.000 0.993 289 H CB -0.280 29.399 29.762 -0.139 0.000 1.653 289 H HN 0.314 nan 8.280 nan 0.000 0.557 290 W N 0.000 121.385 121.300 0.142 0.000 2.388 290 W HA 0.000 4.690 4.660 0.050 0.000 0.303 290 W CA 0.000 57.460 57.345 0.192 0.000 1.226 290 W CB 0.000 29.632 29.460 0.287 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535