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 1yxu_1_B DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPN DATA SEQUENCE GTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIRGQ VFFRQRVSSE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.324 177.300 0.039 0.000 1.155 33 P CA 0.000 63.120 63.100 0.033 0.000 0.800 33 P CB 0.000 31.736 31.700 0.059 0.000 0.726 34 L N 0.339 121.596 121.223 0.056 0.000 1.535 34 L HA -0.198 4.142 4.340 -0.000 0.000 0.352 34 L C 0.691 177.526 176.870 -0.058 0.000 1.047 34 L CA 1.939 56.784 54.840 0.009 0.000 1.223 34 L CB -0.860 41.181 42.059 -0.030 0.000 0.517 34 L HN 0.290 nan 8.230 nan 0.000 0.233 35 E N -1.071 118.977 120.200 -0.254 0.000 2.481 35 E HA 0.160 4.510 4.350 -0.000 0.000 0.198 35 E C 0.714 177.145 176.600 -0.281 0.000 1.027 35 E CA 0.695 56.708 56.400 -0.645 0.000 0.900 35 E CB 0.155 29.414 29.700 -0.735 0.000 0.993 35 E HN 0.555 nan 8.360 nan 0.000 0.482 36 S N 0.624 116.240 115.700 -0.141 0.000 3.149 36 S HA 0.118 4.587 4.470 -0.000 0.000 0.228 36 S C 0.505 175.049 174.600 -0.092 0.000 1.393 36 S CA -0.483 57.674 58.200 -0.073 0.000 1.224 36 S CB -0.017 63.146 63.200 -0.062 0.000 1.112 36 S HN 0.112 nan 8.310 nan 0.000 0.502 37 Q N 0.673 120.377 119.800 -0.159 0.000 2.198 37 Q HA 0.325 4.664 4.340 -0.000 0.000 0.209 37 Q C -1.156 174.436 176.000 -0.680 0.000 0.848 37 Q CA -0.012 55.564 55.803 -0.377 0.000 0.974 37 Q CB 0.250 28.723 28.738 -0.442 0.000 1.115 37 Q HN 0.770 nan 8.270 nan 0.000 0.494 38 Y N -0.249 120.026 120.300 -0.041 0.000 2.553 38 Y HA 0.371 4.920 4.550 -0.001 0.000 0.347 38 Y C -0.415 175.468 175.900 -0.029 0.000 1.019 38 Y CA -1.120 56.966 58.100 -0.023 0.000 1.032 38 Y CB 1.662 40.109 38.460 -0.021 0.000 1.284 38 Y HN -0.176 nan 8.280 nan 0.000 0.466 39 Q N 1.655 121.541 119.800 0.143 0.000 2.348 39 Q HA 0.503 4.842 4.340 -0.000 0.000 0.265 39 Q C -1.299 174.750 176.000 0.081 0.000 0.998 39 Q CA -0.708 55.140 55.803 0.075 0.000 0.831 39 Q CB 1.759 30.526 28.738 0.049 0.000 1.251 39 Q HN 0.598 nan 8.270 nan 0.000 0.456 40 V N 3.168 123.108 119.914 0.043 0.000 2.572 40 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 40 V C 0.774 176.906 176.094 0.063 0.000 1.039 40 V CA 0.346 62.661 62.300 0.025 0.000 1.055 40 V CB 1.047 32.820 31.823 -0.083 0.000 0.969 40 V HN 0.882 nan 8.190 nan 0.000 0.482 41 G N 5.505 114.377 108.800 0.121 0.000 3.016 41 G HA2 0.676 4.636 3.960 -0.000 0.000 0.270 41 G HA3 0.676 4.636 3.960 -0.000 0.000 0.270 41 G C -2.969 172.058 174.900 0.212 0.000 1.352 41 G CA -1.593 43.588 45.100 0.136 0.000 1.060 41 G HN 0.552 nan 8.290 nan 0.000 0.538 42 P HA 0.143 nan 4.420 nan 0.000 0.268 42 P C -0.164 177.197 177.300 0.101 0.000 1.208 42 P CA -0.389 62.787 63.100 0.126 0.000 0.777 42 P CB 0.580 32.321 31.700 0.068 0.000 0.875 43 L N 3.426 124.633 121.223 -0.027 0.000 2.456 43 L HA 0.038 4.378 4.340 -0.000 0.000 0.277 43 L C 0.686 177.467 176.870 -0.147 0.000 1.124 43 L CA 0.595 55.239 54.840 -0.326 0.000 0.880 43 L CB -0.645 41.176 42.059 -0.397 0.000 1.192 43 L HN 0.343 nan 8.230 nan 0.000 0.463 44 L N 5.004 126.163 121.223 -0.107 0.000 2.109 44 L HA 0.272 4.612 4.340 -0.000 0.000 0.207 44 L C 1.212 178.077 176.870 -0.008 0.000 1.086 44 L CA 0.783 55.608 54.840 -0.025 0.000 0.760 44 L CB -0.637 41.428 42.059 0.009 0.000 0.910 44 L HN 0.869 nan 8.230 nan 0.000 0.437 45 G N -1.942 106.858 108.800 0.001 0.000 2.451 45 G HA2 0.438 4.397 3.960 -0.000 0.000 0.292 45 G HA3 0.438 4.397 3.960 -0.000 0.000 0.292 45 G C -1.829 173.142 174.900 0.119 0.000 1.427 45 G CA -0.214 44.948 45.100 0.104 0.000 0.792 45 G HN -0.160 nan 8.290 nan 0.000 0.498 46 S N -1.750 113.975 115.700 0.041 0.000 2.570 46 S HA 0.963 5.432 4.470 -0.000 0.000 0.270 46 S C 0.157 174.344 174.600 -0.689 0.000 1.149 46 S CA 0.895 58.889 58.200 -0.343 0.000 0.837 46 S CB 1.529 64.595 63.200 -0.223 0.000 1.124 46 S HN 2.561 nan 8.310 nan 0.000 0.465 47 G N 1.287 109.489 108.800 -0.996 0.000 2.441 47 G HA2 0.308 4.267 3.960 -0.000 0.000 0.222 47 G HA3 0.308 4.267 3.960 -0.000 0.000 0.222 47 G C 0.650 175.145 174.900 -0.675 0.000 1.254 47 G CA 0.272 44.909 45.100 -0.773 0.000 0.959 47 G HN 1.355 nan 8.290 nan 0.000 0.474 48 G N -0.094 108.476 108.800 -0.385 0.000 2.535 48 G HA2 0.216 4.176 3.960 -0.000 0.000 0.218 48 G HA3 0.216 4.176 3.960 -0.000 0.000 0.218 48 G C 1.255 176.077 174.900 -0.130 0.000 1.122 48 G CA 1.799 46.787 45.100 -0.186 0.000 0.769 48 G HN 1.040 nan 8.290 nan 0.000 0.549 49 F N -0.745 119.163 119.950 -0.071 0.000 2.664 49 F HA 0.539 5.066 4.527 -0.000 0.000 0.303 49 F C 1.170 176.949 175.800 -0.035 0.000 1.092 49 F CA -0.706 57.255 58.000 -0.066 0.000 1.305 49 F CB -0.159 38.800 39.000 -0.067 0.000 1.054 49 F HN 0.299 nan 8.300 nan 0.000 0.565 50 G N 0.714 109.347 108.800 -0.278 0.000 2.466 50 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.218 50 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.218 50 G C -0.767 174.024 174.900 -0.182 0.000 1.237 50 G CA -0.422 44.600 45.100 -0.130 0.000 0.954 50 G HN 0.442 nan 8.290 nan 0.000 0.580 51 S N -0.229 115.494 115.700 0.038 0.000 2.707 51 S HA 0.602 5.072 4.470 -0.000 0.000 0.312 51 S C -0.175 174.534 174.600 0.182 0.000 1.116 51 S CA -0.392 57.825 58.200 0.030 0.000 1.078 51 S CB 1.754 64.968 63.200 0.024 0.000 0.997 51 S HN 1.109 nan 8.310 nan 0.000 0.477 52 V N 4.389 124.385 119.914 0.138 0.000 2.394 52 V HA 0.459 4.579 4.120 -0.000 0.000 0.282 52 V C -1.047 175.068 176.094 0.034 0.000 1.031 52 V CA -0.487 61.922 62.300 0.182 0.000 0.881 52 V CB 0.351 32.280 31.823 0.177 0.000 0.982 52 V HN 0.771 nan 8.190 nan 0.000 0.451 53 Y N 1.567 121.941 120.300 0.123 0.000 2.446 53 Y HA 0.460 5.010 4.550 -0.001 0.000 0.338 53 Y C 0.746 176.685 175.900 0.065 0.000 1.055 53 Y CA -0.617 57.538 58.100 0.091 0.000 1.101 53 Y CB 1.936 40.458 38.460 0.102 0.000 1.221 53 Y HN 0.542 nan 8.280 nan 0.000 0.460 54 S N 0.940 116.765 115.700 0.209 0.000 2.531 54 S HA 0.625 5.095 4.470 -0.000 0.000 0.279 54 S C 0.083 174.769 174.600 0.142 0.000 1.305 54 S CA -0.099 58.182 58.200 0.135 0.000 1.058 54 S CB -0.242 63.018 63.200 0.100 0.000 0.899 54 S HN 0.919 nan 8.310 nan 0.000 0.493 55 G N 2.977 111.843 108.800 0.110 0.000 2.694 55 G HA2 0.721 4.681 3.960 -0.000 0.000 0.290 55 G HA3 0.721 4.681 3.960 -0.000 0.000 0.290 55 G C -1.542 173.430 174.900 0.120 0.000 1.386 55 G CA -0.640 44.527 45.100 0.111 0.000 0.872 55 G HN 0.688 nan 8.290 nan 0.000 0.475 56 I N 0.966 121.627 120.570 0.151 0.000 2.540 56 I HA 0.298 4.468 4.170 -0.000 0.000 0.280 56 I C 0.352 176.574 176.117 0.175 0.000 1.083 56 I CA -0.686 60.697 61.300 0.139 0.000 1.080 56 I CB 1.866 39.916 38.000 0.083 0.000 1.205 56 I HN 0.382 nan 8.210 nan 0.000 0.459 57 R N 4.770 125.412 120.500 0.236 0.000 2.513 57 R HA 0.048 4.388 4.340 -0.000 0.000 0.333 57 R C 0.750 177.022 176.300 -0.046 0.000 0.925 57 R CA 0.164 56.310 56.100 0.078 0.000 1.072 57 R CB 0.764 31.141 30.300 0.129 0.000 0.914 57 R HN 0.579 nan 8.270 nan 0.000 0.408 58 V N 3.633 123.473 119.914 -0.123 0.000 2.490 58 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 58 V C 2.392 178.439 176.094 -0.079 0.000 1.061 58 V CA 2.288 64.538 62.300 -0.082 0.000 1.064 58 V CB -0.360 31.410 31.823 -0.088 0.000 0.670 58 V HN 0.964 nan 8.190 nan 0.000 0.461 59 S N 1.643 117.274 115.700 -0.115 0.000 2.387 59 S HA -0.224 4.246 4.470 -0.000 0.000 0.230 59 S C 1.184 175.759 174.600 -0.042 0.000 1.035 59 S CA 1.890 60.042 58.200 -0.079 0.000 1.014 59 S CB -0.293 62.852 63.200 -0.091 0.000 0.836 59 S HN 0.829 nan 8.310 nan 0.000 0.466 60 D N -0.922 119.461 120.400 -0.029 0.000 2.822 60 D HA 0.182 4.821 4.640 -0.000 0.000 0.327 60 D C -0.180 176.124 176.300 0.005 0.000 1.577 60 D CA -0.566 53.429 54.000 -0.008 0.000 0.785 60 D CB -1.882 38.917 40.800 -0.002 0.000 1.199 60 D HN 0.322 nan 8.370 nan 0.000 0.443 61 N N 0.194 118.898 118.700 0.006 0.000 2.686 61 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 61 N C -0.568 174.963 175.510 0.036 0.000 1.082 61 N CA 0.263 53.325 53.050 0.021 0.000 0.725 61 N CB -0.556 37.941 38.487 0.015 0.000 1.009 61 N HN 0.375 nan 8.380 nan 0.000 0.545 62 L N 1.343 122.594 121.223 0.047 0.000 2.360 62 L HA 0.336 4.676 4.340 -0.000 0.000 0.276 62 L C -2.069 174.849 176.870 0.080 0.000 1.121 62 L CA -1.067 53.809 54.840 0.059 0.000 0.845 62 L CB 0.618 42.717 42.059 0.067 0.000 1.143 62 L HN -0.137 nan 8.230 nan 0.000 0.452 63 P HA 0.192 nan 4.420 nan 0.000 0.271 63 P C -1.198 176.146 177.300 0.073 0.000 1.220 63 P CA -0.046 63.095 63.100 0.067 0.000 0.768 63 P CB 0.922 32.650 31.700 0.046 0.000 0.848 64 V N 0.016 119.979 119.914 0.082 0.000 3.167 64 V HA 0.965 5.085 4.120 -0.000 0.000 0.310 64 V C -1.024 175.097 176.094 0.044 0.000 1.207 64 V CA -1.591 60.745 62.300 0.059 0.000 1.059 64 V CB 1.839 33.697 31.823 0.058 0.000 1.079 64 V HN 0.510 nan 8.190 nan 0.000 0.446 65 A N 1.703 124.538 122.820 0.025 0.000 2.355 65 A HA 0.920 5.239 4.320 -0.000 0.000 0.317 65 A C -0.813 176.784 177.584 0.021 0.000 1.094 65 A CA -0.672 51.391 52.037 0.043 0.000 0.764 65 A CB 1.026 20.048 19.000 0.037 0.000 1.230 65 A HN 0.922 nan 8.150 nan 0.000 0.448 66 I N 1.934 122.546 120.570 0.070 0.000 2.382 66 I HA 0.315 4.484 4.170 -0.000 0.000 0.285 66 I C -0.038 176.157 176.117 0.130 0.000 1.007 66 I CA -0.311 61.000 61.300 0.018 0.000 1.142 66 I CB 1.730 39.717 38.000 -0.022 0.000 1.289 66 I HN 0.645 nan 8.210 nan 0.000 0.453 67 K N 5.477 125.907 120.400 0.051 0.000 2.281 67 K HA 0.413 4.733 4.320 -0.000 0.000 0.272 67 K C -0.925 175.701 176.600 0.044 0.000 1.048 67 K CA -0.594 55.769 56.287 0.126 0.000 0.898 67 K CB 0.499 33.067 32.500 0.113 0.000 1.128 67 K HN 0.470 nan 8.250 nan 0.000 0.460 68 H N 1.628 120.802 119.070 0.172 0.000 2.552 68 H HA 0.286 4.842 4.556 -0.001 0.000 0.311 68 H C -0.811 174.586 175.328 0.114 0.000 1.071 68 H CA -0.454 55.681 56.048 0.145 0.000 1.307 68 H CB 1.201 31.052 29.762 0.148 0.000 1.416 68 H HN 0.135 nan 8.280 nan 0.000 0.464 69 V N 3.646 123.678 119.914 0.198 0.000 2.487 69 V HA 0.162 4.282 4.120 -0.000 0.000 0.298 69 V C 0.221 176.403 176.094 0.146 0.000 1.028 69 V CA -0.915 61.458 62.300 0.121 0.000 0.860 69 V CB 1.714 33.567 31.823 0.049 0.000 0.991 69 V HN 0.791 nan 8.190 nan 0.000 0.427 70 E N 3.133 123.393 120.200 0.099 0.000 2.289 70 E HA 0.224 4.574 4.350 -0.000 0.000 0.278 70 E C 0.552 177.228 176.600 0.126 0.000 1.032 70 E CA -0.335 56.133 56.400 0.114 0.000 0.854 70 E CB 1.209 30.954 29.700 0.075 0.000 1.046 70 E HN 0.514 nan 8.360 nan 0.000 0.409 71 K N 2.370 122.900 120.400 0.218 0.000 2.103 71 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 71 K C 1.071 177.834 176.600 0.271 0.000 1.048 71 K CA 1.494 57.980 56.287 0.331 0.000 0.930 71 K CB 0.018 32.802 32.500 0.473 0.000 0.716 71 K HN 0.448 nan 8.250 nan 0.000 0.444 72 D N 0.188 120.697 120.400 0.182 0.000 2.158 72 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 72 D C 1.677 178.038 176.300 0.102 0.000 0.995 72 D CA 1.197 55.279 54.000 0.136 0.000 0.846 72 D CB 0.112 40.965 40.800 0.090 0.000 0.941 72 D HN 0.162 nan 8.370 nan 0.000 0.456 73 R N -0.341 120.195 120.500 0.060 0.000 2.280 73 R HA 0.224 4.563 4.340 -0.000 0.000 0.195 73 R C 0.328 176.608 176.300 -0.033 0.000 0.935 73 R CA -0.076 56.032 56.100 0.012 0.000 1.033 73 R CB 0.474 30.766 30.300 -0.013 0.000 0.964 73 R HN 0.200 nan 8.270 nan 0.000 0.489 74 I N 2.429 122.958 120.570 -0.068 0.000 2.494 74 I HA -0.100 4.070 4.170 -0.000 0.000 0.289 74 I C 1.606 177.631 176.117 -0.153 0.000 1.106 74 I CA 0.099 61.241 61.300 -0.263 0.000 1.369 74 I CB 1.205 38.812 38.000 -0.655 0.000 1.410 74 I HN 0.138 nan 8.210 nan 0.000 0.523 75 S N 3.088 118.715 115.700 -0.121 0.000 2.439 75 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 75 S C 0.482 175.096 174.600 0.023 0.000 1.029 75 S CA 0.058 58.260 58.200 0.004 0.000 0.946 75 S CB 0.016 63.215 63.200 -0.003 0.000 0.797 75 S HN 0.635 nan 8.310 nan 0.000 0.504 76 D N 0.188 120.510 120.400 -0.131 0.000 2.217 76 D HA 0.568 5.208 4.640 -0.000 0.000 0.243 76 D C -1.561 174.596 176.300 -0.239 0.000 1.054 76 D CA -0.360 53.592 54.000 -0.080 0.000 0.838 76 D CB 0.943 41.690 40.800 -0.088 0.000 1.162 76 D HN 0.366 nan 8.370 nan 0.000 0.472 77 W N 1.573 122.824 121.300 -0.082 0.000 2.864 77 W HA 0.718 5.377 4.660 -0.000 0.000 0.343 77 W C 0.308 176.767 176.519 -0.100 0.000 1.109 77 W CA -0.665 56.611 57.345 -0.116 0.000 1.192 77 W CB 2.168 31.573 29.460 -0.092 0.000 1.426 77 W HN 0.405 nan 8.180 nan 0.000 0.529 78 G N 0.367 109.243 108.800 0.127 0.000 2.766 78 G HA2 0.656 4.616 3.960 -0.000 0.000 0.288 78 G HA3 0.656 4.616 3.960 -0.000 0.000 0.288 78 G C -1.756 173.164 174.900 0.034 0.000 1.408 78 G CA -1.006 44.121 45.100 0.045 0.000 0.852 78 G HN 0.401 nan 8.290 nan 0.000 0.487 79 E N -0.096 120.112 120.200 0.012 0.000 2.187 79 E HA 0.616 4.966 4.350 -0.000 0.000 0.268 79 E C -0.349 176.251 176.600 -0.000 0.000 0.896 79 E CA -0.866 55.542 56.400 0.013 0.000 0.766 79 E CB 2.134 31.845 29.700 0.018 0.000 1.142 79 E HN 0.360 nan 8.360 nan 0.000 0.408 80 L N 3.934 125.162 121.223 0.009 0.000 2.482 80 L HA 0.094 4.433 4.340 -0.000 0.000 0.273 80 L C -1.301 175.585 176.870 0.026 0.000 1.228 80 L CA -1.439 53.413 54.840 0.019 0.000 0.827 80 L CB 0.301 42.404 42.059 0.072 0.000 1.099 80 L HN 0.588 nan 8.230 nan 0.000 0.494 81 P HA -0.197 nan 4.420 nan 0.000 0.217 81 P C 1.003 178.320 177.300 0.028 0.000 1.151 81 P CA 1.512 64.625 63.100 0.022 0.000 0.849 81 P CB -0.123 31.590 31.700 0.021 0.000 0.787 82 N N -0.827 117.899 118.700 0.042 0.000 2.250 82 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 82 N C 0.801 176.335 175.510 0.040 0.000 1.017 82 N CA 1.524 54.599 53.050 0.042 0.000 0.866 82 N CB -0.282 38.237 38.487 0.053 0.000 0.985 82 N HN 0.142 nan 8.380 nan 0.000 0.429 83 G N 0.240 109.068 108.800 0.047 0.000 2.743 83 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.192 83 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.192 83 G C -0.763 174.171 174.900 0.057 0.000 1.077 83 G CA -0.188 44.937 45.100 0.041 0.000 0.956 83 G HN 0.427 nan 8.290 nan 0.000 0.556 84 T N -0.276 114.322 114.554 0.073 0.000 2.903 84 T HA 0.613 4.963 4.350 -0.000 0.000 0.299 84 T C 0.099 174.854 174.700 0.093 0.000 1.093 84 T CA -0.866 61.296 62.100 0.104 0.000 1.002 84 T CB 2.266 71.238 68.868 0.174 0.000 1.127 84 T HN 0.550 nan 8.240 nan 0.000 0.488 85 R N 2.097 122.665 120.500 0.113 0.000 2.242 85 R HA 0.552 4.892 4.340 -0.000 0.000 0.334 85 R C -0.551 175.866 176.300 0.196 0.000 1.071 85 R CA -0.306 55.864 56.100 0.116 0.000 0.922 85 R CB -0.299 30.032 30.300 0.052 0.000 1.023 85 R HN 0.573 nan 8.270 nan 0.000 0.458 86 V N 1.781 121.755 119.914 0.099 0.000 3.114 86 V HA 0.662 4.782 4.120 -0.000 0.000 0.308 86 V C -2.747 173.139 176.094 -0.345 0.000 1.168 86 V CA -2.857 59.291 62.300 -0.252 0.000 1.015 86 V CB 1.973 33.464 31.823 -0.553 0.000 1.050 86 V HN 0.621 nan 8.190 nan 0.000 0.433 87 P HA 0.084 nan 4.420 nan 0.000 0.266 87 P C 0.554 177.540 177.300 -0.522 0.000 1.193 87 P CA 0.020 62.557 63.100 -0.938 0.000 0.770 87 P CB 0.448 31.543 31.700 -1.008 0.000 0.836 88 M N 2.357 121.722 119.600 -0.391 0.000 2.149 88 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 88 M C 1.906 178.074 176.300 -0.221 0.000 1.064 88 M CA 1.692 56.855 55.300 -0.228 0.000 1.102 88 M CB -1.408 31.098 32.600 -0.156 0.000 1.369 88 M HN 0.501 nan 8.290 nan 0.000 0.408 89 E N -1.032 119.016 120.200 -0.253 0.000 2.130 89 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 89 E C 1.748 178.216 176.600 -0.221 0.000 0.998 89 E CA 1.702 57.992 56.400 -0.183 0.000 0.806 89 E CB -0.009 29.588 29.700 -0.172 0.000 0.738 89 E HN 0.381 nan 8.360 nan 0.000 0.459 90 V N 0.210 119.929 119.914 -0.325 0.000 2.270 90 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 90 V C 2.413 178.345 176.094 -0.270 0.000 1.043 90 V CA 1.507 63.591 62.300 -0.361 0.000 1.014 90 V CB -0.321 31.120 31.823 -0.636 0.000 0.645 90 V HN 0.213 nan 8.190 nan 0.000 0.447 91 V N -0.015 119.752 119.914 -0.245 0.000 2.332 91 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 91 V C 2.312 178.317 176.094 -0.149 0.000 1.055 91 V CA 2.065 64.269 62.300 -0.160 0.000 1.038 91 V CB -0.639 31.113 31.823 -0.119 0.000 0.651 91 V HN 0.443 nan 8.190 nan 0.000 0.450 92 L N -0.979 120.144 121.223 -0.167 0.000 2.056 92 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 92 L C 2.433 179.087 176.870 -0.361 0.000 1.078 92 L CA 1.443 56.166 54.840 -0.196 0.000 0.749 92 L CB -0.533 41.458 42.059 -0.112 0.000 0.901 92 L HN 0.297 nan 8.230 nan 0.000 0.433 93 L N -0.326 120.673 121.223 -0.373 0.000 2.056 93 L HA -0.215 4.124 4.340 -0.000 0.000 0.207 93 L C 2.678 179.412 176.870 -0.226 0.000 1.078 93 L CA 1.340 55.944 54.840 -0.395 0.000 0.749 93 L CB -0.379 41.530 42.059 -0.249 0.000 0.901 93 L HN 0.201 nan 8.230 nan 0.000 0.433 94 K N 0.136 120.447 120.400 -0.148 0.000 2.063 94 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 94 K C 2.116 178.671 176.600 -0.075 0.000 1.048 94 K CA 1.441 57.686 56.287 -0.071 0.000 0.928 94 K CB -0.028 32.452 32.500 -0.034 0.000 0.713 94 K HN 0.221 nan 8.250 nan 0.000 0.442 95 K N 0.422 120.757 120.400 -0.108 0.000 2.209 95 K HA -0.096 4.223 4.320 -0.000 0.000 0.204 95 K C 1.714 178.250 176.600 -0.107 0.000 1.048 95 K CA 1.372 57.603 56.287 -0.093 0.000 0.940 95 K CB 0.125 32.569 32.500 -0.093 0.000 0.729 95 K HN 0.144 nan 8.250 nan 0.000 0.451 96 V N -2.163 117.661 119.914 -0.151 0.000 3.542 96 V HA 0.134 4.254 4.120 -0.000 0.000 0.296 96 V C 0.439 176.588 176.094 0.092 0.000 1.364 96 V CA -0.466 61.785 62.300 -0.081 0.000 1.118 96 V CB 0.507 32.223 31.823 -0.178 0.000 0.972 96 V HN 0.007 nan 8.190 nan 0.000 0.430 97 S N 1.844 117.557 115.700 0.022 0.000 2.455 97 S HA 0.624 5.094 4.470 -0.000 0.000 0.278 97 S C 0.120 174.774 174.600 0.090 0.000 1.216 97 S CA 0.564 58.793 58.200 0.047 0.000 1.055 97 S CB 0.180 63.387 63.200 0.012 0.000 0.939 97 S HN 1.312 nan 8.310 nan 0.000 0.494 98 S N 3.084 118.846 115.700 0.104 0.000 2.724 98 S HA 0.558 5.027 4.470 -0.000 0.000 0.278 98 S C 0.912 175.547 174.600 0.059 0.000 1.190 98 S CA -0.185 58.074 58.200 0.098 0.000 0.860 98 S CB 0.391 63.693 63.200 0.169 0.000 1.206 98 S HN 0.797 nan 8.310 nan 0.000 0.507 99 G N 0.085 108.921 108.800 0.060 0.000 2.776 99 G HA2 0.124 4.084 3.960 -0.000 0.000 0.209 99 G HA3 0.124 4.084 3.960 -0.000 0.000 0.209 99 G C 0.092 175.027 174.900 0.059 0.000 1.145 99 G CA 0.117 45.244 45.100 0.045 0.000 0.791 99 G HN 0.572 nan 8.290 nan 0.000 0.530 100 F N 3.023 122.881 119.950 -0.154 0.000 2.438 100 F HA 0.323 4.850 4.527 -0.000 0.000 0.360 100 F C 1.533 177.218 175.800 -0.191 0.000 1.118 100 F CA -1.483 56.377 58.000 -0.233 0.000 1.164 100 F CB 0.877 39.576 39.000 -0.502 0.000 1.131 100 F HN 0.041 nan 8.300 nan 0.000 0.527 101 S N 2.561 117.911 115.700 -0.583 0.000 2.595 101 S HA -0.038 4.432 4.470 -0.000 0.000 0.235 101 S C 2.065 176.148 174.600 -0.863 0.000 0.974 101 S CA 0.411 58.272 58.200 -0.566 0.000 0.942 101 S CB -0.621 62.395 63.200 -0.307 0.000 0.766 101 S HN 0.806 nan 8.310 nan 0.000 0.536 102 G N 0.855 108.514 108.800 -1.901 0.000 2.484 102 G HA2 0.173 4.132 3.960 -0.000 0.000 0.218 102 G HA3 0.173 4.132 3.960 -0.000 0.000 0.218 102 G C 0.348 174.968 174.900 -0.465 0.000 1.130 102 G CA 0.412 44.750 45.100 -1.270 0.000 0.784 102 G HN 0.473 nan 8.290 nan 0.000 0.543 103 V N 0.446 120.152 119.914 -0.347 0.000 2.769 103 V HA 0.418 4.537 4.120 -0.000 0.000 0.312 103 V C -0.273 175.787 176.094 -0.056 0.000 1.061 103 V CA -1.213 61.074 62.300 -0.022 0.000 0.931 103 V CB 2.253 34.208 31.823 0.219 0.000 1.010 103 V HN 0.099 nan 8.190 nan 0.000 0.433 104 I N 4.010 124.595 120.570 0.025 0.000 2.618 104 I HA 0.148 4.318 4.170 -0.000 0.000 0.284 104 I C 0.711 176.832 176.117 0.006 0.000 1.146 104 I CA 0.700 62.004 61.300 0.006 0.000 1.425 104 I CB 0.094 38.120 38.000 0.043 0.000 1.383 104 I HN 0.522 nan 8.210 nan 0.000 0.562 105 R N 6.281 126.773 120.500 -0.014 0.000 2.368 105 R HA 0.368 4.708 4.340 -0.000 0.000 0.302 105 R C -0.976 175.327 176.300 0.005 0.000 1.002 105 R CA -1.135 54.959 56.100 -0.009 0.000 0.929 105 R CB 1.283 31.578 30.300 -0.007 0.000 1.073 105 R HN 0.483 nan 8.270 nan 0.000 0.464 106 L N 4.888 126.113 121.223 0.002 0.000 2.295 106 L HA 0.128 4.468 4.340 -0.000 0.000 0.288 106 L C 0.859 177.759 176.870 0.050 0.000 1.079 106 L CA 0.344 55.202 54.840 0.029 0.000 0.830 106 L CB 0.484 42.558 42.059 0.025 0.000 1.200 106 L HN 0.691 nan 8.230 nan 0.000 0.438 107 L N 2.780 124.038 121.223 0.058 0.000 2.131 107 L HA 0.205 4.545 4.340 -0.000 0.000 0.206 107 L C 0.246 177.156 176.870 0.067 0.000 1.087 107 L CA 0.586 55.467 54.840 0.069 0.000 0.767 107 L CB -0.173 41.943 42.059 0.096 0.000 0.917 107 L HN 0.641 nan 8.230 nan 0.000 0.441 108 D N -2.303 118.142 120.400 0.075 0.000 2.671 108 D HA 0.304 4.944 4.640 -0.000 0.000 0.273 108 D C -1.910 174.423 176.300 0.055 0.000 1.264 108 D CA -0.439 53.552 54.000 -0.015 0.000 0.788 108 D CB 1.755 42.570 40.800 0.025 0.000 1.324 108 D HN 0.030 nan 8.370 nan 0.000 0.424 109 W N 0.871 121.990 121.300 -0.303 0.000 3.075 109 W HA 0.733 5.393 4.660 -0.001 0.000 0.334 109 W C -2.015 174.181 176.519 -0.538 0.000 1.243 109 W CA -0.993 56.235 57.345 -0.195 0.000 1.170 109 W CB 0.521 29.964 29.460 -0.029 0.000 1.452 109 W HN 0.307 nan 8.180 nan 0.000 0.572 110 F N 1.061 121.272 119.950 0.435 0.000 2.619 110 F HA 0.325 4.852 4.527 -0.001 0.000 0.308 110 F C -0.282 175.705 175.800 0.313 0.000 1.097 110 F CA -0.972 57.142 58.000 0.189 0.000 0.953 110 F CB 2.614 41.642 39.000 0.046 0.000 1.287 110 F HN 0.371 nan 8.300 nan 0.000 0.446 111 E N 2.461 122.841 120.200 0.300 0.000 2.166 111 E HA 0.600 4.950 4.350 -0.000 0.000 0.275 111 E C -0.932 175.629 176.600 -0.066 0.000 0.941 111 E CA -0.581 55.760 56.400 -0.099 0.000 0.784 111 E CB 1.305 30.969 29.700 -0.060 0.000 1.115 111 E HN 0.602 nan 8.360 nan 0.000 0.399 112 R N 3.377 123.780 120.500 -0.161 0.000 2.919 112 R HA 0.308 4.648 4.340 -0.000 0.000 0.260 112 R C -1.801 174.460 176.300 -0.066 0.000 1.067 112 R CA -1.965 54.103 56.100 -0.055 0.000 1.003 112 R CB 0.998 31.300 30.300 0.003 0.000 1.192 112 R HN 0.385 nan 8.270 nan 0.000 0.488 113 P HA -0.197 nan 4.420 nan 0.000 0.216 113 P C -0.034 177.276 177.300 0.017 0.000 1.154 113 P CA 1.593 64.693 63.100 -0.000 0.000 0.865 113 P CB 0.271 31.977 31.700 0.010 0.000 0.789 114 D N -2.592 117.828 120.400 0.033 0.000 2.520 114 D HA 0.118 4.757 4.640 -0.000 0.000 0.223 114 D C 0.171 176.537 176.300 0.109 0.000 1.186 114 D CA 0.328 54.374 54.000 0.077 0.000 0.821 114 D CB 0.791 41.634 40.800 0.073 0.000 1.072 114 D HN 0.221 nan 8.370 nan 0.000 0.518 115 S N -0.755 114.987 115.700 0.071 0.000 2.627 115 S HA 0.694 5.164 4.470 -0.000 0.000 0.283 115 S C -0.866 173.756 174.600 0.036 0.000 1.127 115 S CA -0.753 57.527 58.200 0.133 0.000 0.863 115 S CB 1.872 65.172 63.200 0.166 0.000 1.121 115 S HN -0.110 nan 8.310 nan 0.000 0.479 116 F N 0.560 120.576 119.950 0.111 0.000 2.495 116 F HA 0.628 5.154 4.527 -0.001 0.000 0.327 116 F C -0.465 175.391 175.800 0.094 0.000 1.103 116 F CA -0.720 57.354 58.000 0.122 0.000 0.949 116 F CB 2.259 41.269 39.000 0.017 0.000 1.142 116 F HN 0.437 nan 8.300 nan 0.000 0.457 117 V N 5.302 125.390 119.914 0.290 0.000 2.384 117 V HA 0.405 4.524 4.120 -0.000 0.000 0.287 117 V C -0.638 175.593 176.094 0.228 0.000 1.020 117 V CA -0.689 61.666 62.300 0.093 0.000 0.850 117 V CB 1.296 33.079 31.823 -0.067 0.000 0.987 117 V HN 0.396 nan 8.190 nan 0.000 0.436 118 L N 6.018 127.306 121.223 0.108 0.000 2.295 118 L HA 0.545 4.884 4.340 -0.000 0.000 0.285 118 L C -0.194 176.703 176.870 0.046 0.000 1.035 118 L CA -0.212 54.706 54.840 0.130 0.000 0.806 118 L CB 1.578 43.684 42.059 0.078 0.000 1.214 118 L HN 0.385 nan 8.230 nan 0.000 0.426 119 I N 5.058 125.659 120.570 0.053 0.000 2.328 119 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 119 I C -0.122 175.997 176.117 0.002 0.000 1.012 119 I CA -0.282 60.985 61.300 -0.055 0.000 1.195 119 I CB 0.972 38.893 38.000 -0.132 0.000 1.350 119 I HN 0.425 nan 8.210 nan 0.000 0.464 120 L N 5.241 126.462 121.223 -0.004 0.000 2.322 120 L HA 0.448 4.788 4.340 -0.000 0.000 0.269 120 L C 0.694 177.574 176.870 0.017 0.000 1.012 120 L CA -0.771 54.078 54.840 0.016 0.000 0.815 120 L CB 1.597 43.668 42.059 0.020 0.000 1.295 120 L HN 0.582 nan 8.230 nan 0.000 0.438 121 E N 2.197 122.407 120.200 0.017 0.000 2.383 121 E HA 0.227 4.576 4.350 -0.000 0.000 0.264 121 E C -0.617 175.988 176.600 0.008 0.000 1.050 121 E CA -0.626 55.784 56.400 0.016 0.000 0.896 121 E CB 1.183 30.886 29.700 0.005 0.000 0.982 121 E HN 0.482 nan 8.360 nan 0.000 0.424 122 R N 4.182 124.690 120.500 0.014 0.000 2.467 122 R HA 0.329 4.668 4.340 -0.000 0.000 0.299 122 R C -2.498 173.806 176.300 0.006 0.000 1.120 122 R CA -1.948 54.158 56.100 0.010 0.000 0.940 122 R CB 1.223 31.537 30.300 0.025 0.000 1.161 122 R HN 0.512 nan 8.270 nan 0.000 0.506 123 P HA 0.165 nan 4.420 nan 0.000 0.272 123 P C -1.063 176.239 177.300 0.004 0.000 1.240 123 P CA -0.151 62.944 63.100 -0.008 0.000 0.791 123 P CB 1.117 32.800 31.700 -0.027 0.000 0.978 124 E N 0.774 120.980 120.200 0.011 0.000 2.347 124 E HA 0.375 4.725 4.350 -0.000 0.000 0.285 124 E C -2.675 173.939 176.600 0.023 0.000 0.925 124 E CA -1.720 54.692 56.400 0.019 0.000 0.779 124 E CB 0.973 30.686 29.700 0.022 0.000 1.233 124 E HN 0.288 nan 8.360 nan 0.000 0.414 125 P HA 0.430 nan 4.420 nan 0.000 0.276 125 P C -1.025 176.298 177.300 0.039 0.000 1.252 125 P CA -0.603 62.520 63.100 0.038 0.000 0.802 125 P CB 1.168 32.897 31.700 0.049 0.000 1.035 126 V N 0.334 120.271 119.914 0.039 0.000 3.012 126 V HA 0.433 4.553 4.120 -0.000 0.000 0.307 126 V C -1.407 174.714 176.094 0.046 0.000 1.166 126 V CA -0.448 61.868 62.300 0.028 0.000 0.974 126 V CB 2.215 34.039 31.823 0.002 0.000 1.040 126 V HN 0.783 nan 8.190 nan 0.000 0.428 127 Q N 2.679 122.509 119.800 0.050 0.000 2.284 127 Q HA 0.428 4.767 4.340 -0.000 0.000 0.269 127 Q C -1.578 174.453 176.000 0.052 0.000 1.026 127 Q CA -0.711 55.144 55.803 0.085 0.000 0.831 127 Q CB 2.185 31.028 28.738 0.175 0.000 1.322 127 Q HN 0.999 nan 8.270 nan 0.000 0.419 128 D N 1.900 122.333 120.400 0.054 0.000 2.344 128 D HA 0.003 4.643 4.640 -0.000 0.000 0.244 128 D C 0.862 177.222 176.300 0.100 0.000 1.134 128 D CA -0.554 53.461 54.000 0.025 0.000 0.930 128 D CB 0.855 41.655 40.800 0.000 0.000 1.175 128 D HN 0.477 nan 8.370 nan 0.000 0.437 129 L N 1.624 122.874 121.223 0.046 0.000 2.131 129 L HA -0.013 4.326 4.340 -0.000 0.000 0.210 129 L C 1.716 178.723 176.870 0.228 0.000 1.092 129 L CA 1.481 56.380 54.840 0.098 0.000 0.759 129 L CB -1.021 41.042 42.059 0.006 0.000 0.903 129 L HN 0.665 nan 8.230 nan 0.000 0.435 130 F N 0.568 120.564 119.950 0.077 0.000 2.046 130 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 130 F C 2.180 178.047 175.800 0.111 0.000 1.123 130 F CA 2.177 60.231 58.000 0.090 0.000 1.199 130 F CB -0.420 38.611 39.000 0.051 0.000 0.972 130 F HN 0.172 nan 8.300 nan 0.000 0.474 131 D N -0.186 120.434 120.400 0.366 0.000 2.123 131 D HA -0.239 4.400 4.640 -0.000 0.000 0.196 131 D C 2.055 178.443 176.300 0.147 0.000 0.992 131 D CA 1.513 55.651 54.000 0.230 0.000 0.833 131 D CB -0.739 40.192 40.800 0.218 0.000 0.954 131 D HN 0.375 nan 8.370 nan 0.000 0.455 132 F N 0.747 120.732 119.950 0.058 0.000 2.134 132 F HA -0.133 4.394 4.527 -0.001 0.000 0.299 132 F C 2.090 177.903 175.800 0.023 0.000 1.097 132 F CA 1.184 59.221 58.000 0.061 0.000 1.264 132 F CB -0.088 38.979 39.000 0.111 0.000 1.001 132 F HN -0.097 nan 8.300 nan 0.000 0.479 133 I N -0.757 119.921 120.570 0.181 0.000 2.286 133 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 133 I C 2.271 178.315 176.117 -0.122 0.000 1.104 133 I CA 1.551 62.866 61.300 0.025 0.000 1.397 133 I CB -0.817 37.190 38.000 0.011 0.000 1.072 133 I HN 0.059 nan 8.210 nan 0.000 0.417 134 T N 0.216 114.652 114.554 -0.196 0.000 2.699 134 T HA -0.220 4.129 4.350 -0.000 0.000 0.268 134 T C 1.790 176.420 174.700 -0.116 0.000 1.036 134 T CA 1.493 63.482 62.100 -0.186 0.000 1.147 134 T CB -0.219 68.549 68.868 -0.168 0.000 0.862 134 T HN 0.400 nan 8.240 nan 0.000 0.446 135 E N 0.427 120.555 120.200 -0.120 0.000 2.107 135 E HA -0.030 4.319 4.350 -0.000 0.000 0.191 135 E C 1.938 178.439 176.600 -0.165 0.000 0.982 135 E CA 0.804 57.125 56.400 -0.132 0.000 0.809 135 E CB 0.069 29.679 29.700 -0.151 0.000 0.756 135 E HN 0.431 nan 8.360 nan 0.000 0.459 136 R N -0.487 119.879 120.500 -0.223 0.000 2.535 136 R HA 0.249 4.588 4.340 -0.000 0.000 0.323 136 R C 0.788 177.015 176.300 -0.121 0.000 0.979 136 R CA 0.303 56.284 56.100 -0.198 0.000 1.120 136 R CB 1.243 31.352 30.300 -0.319 0.000 1.306 136 R HN 0.120 nan 8.270 nan 0.000 0.540 137 G N 1.762 110.502 108.800 -0.100 0.000 2.601 137 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.261 137 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.261 137 G C -0.060 174.814 174.900 -0.044 0.000 1.289 137 G CA -0.451 44.608 45.100 -0.068 0.000 0.920 137 G HN 0.471 nan 8.290 nan 0.000 0.571 138 A N -0.290 122.503 122.820 -0.044 0.000 2.548 138 A HA 0.481 4.800 4.320 -0.000 0.000 0.247 138 A C 0.983 178.558 177.584 -0.016 0.000 1.067 138 A CA 0.434 52.446 52.037 -0.042 0.000 0.757 138 A CB -0.291 18.668 19.000 -0.068 0.000 0.996 138 A HN 1.168 nan 8.150 nan 0.000 0.504 139 L N 3.024 124.253 121.223 0.009 0.000 2.380 139 L HA 0.120 4.460 4.340 -0.000 0.000 0.273 139 L C 0.880 177.740 176.870 -0.016 0.000 1.138 139 L CA -0.260 54.589 54.840 0.016 0.000 0.832 139 L CB 0.343 42.418 42.059 0.027 0.000 1.124 139 L HN 0.780 nan 8.230 nan 0.000 0.454 140 Q N 1.961 121.748 119.800 -0.021 0.000 2.333 140 Q HA -0.071 4.268 4.340 -0.000 0.000 0.299 140 Q C 0.968 176.964 176.000 -0.007 0.000 1.067 140 Q CA 0.139 55.938 55.803 -0.006 0.000 0.943 140 Q CB 0.787 29.544 28.738 0.032 0.000 1.233 140 Q HN 0.531 nan 8.270 nan 0.000 0.401 141 E N 1.998 122.241 120.200 0.072 0.000 2.130 141 E HA -0.301 4.049 4.350 -0.000 0.000 0.196 141 E C 1.487 178.157 176.600 0.117 0.000 0.998 141 E CA 1.269 57.806 56.400 0.228 0.000 0.806 141 E CB 0.069 29.979 29.700 0.351 0.000 0.738 141 E HN 0.663 nan 8.360 nan 0.000 0.459 142 E N 0.651 120.835 120.200 -0.028 0.000 2.077 142 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 142 E C 2.138 178.574 176.600 -0.273 0.000 0.989 142 E CA 0.668 56.989 56.400 -0.132 0.000 0.800 142 E CB 0.050 29.730 29.700 -0.033 0.000 0.746 142 E HN 0.092 nan 8.360 nan 0.000 0.452 143 L N 0.687 121.627 121.223 -0.472 0.000 2.072 143 L HA 0.005 4.344 4.340 -0.000 0.000 0.205 143 L C 2.213 178.776 176.870 -0.511 0.000 1.079 143 L CA 2.100 56.488 54.840 -0.752 0.000 0.752 143 L CB -0.793 40.700 42.059 -0.944 0.000 0.906 143 L HN 0.136 nan 8.230 nan 0.000 0.436 144 A N -0.353 122.358 122.820 -0.182 0.000 2.015 144 A HA -0.212 4.107 4.320 -0.000 0.000 0.219 144 A C 2.515 180.290 177.584 0.318 0.000 1.163 144 A CA 1.572 53.671 52.037 0.103 0.000 0.646 144 A CB -0.624 18.489 19.000 0.189 0.000 0.806 144 A HN 0.539 nan 8.150 nan 0.000 0.448 145 R N -0.518 120.064 120.500 0.136 0.000 2.073 145 R HA -0.080 4.259 4.340 -0.000 0.000 0.229 145 R C 2.381 178.728 176.300 0.078 0.000 1.120 145 R CA 1.776 57.813 56.100 -0.105 0.000 0.967 145 R CB -0.432 29.457 30.300 -0.684 0.000 0.862 145 R HN 0.438 nan 8.270 nan 0.000 0.436 146 S N -0.074 115.622 115.700 -0.006 0.000 2.343 146 S HA -0.130 4.339 4.470 -0.000 0.000 0.219 146 S C 1.798 176.594 174.600 0.326 0.000 1.033 146 S CA 1.178 59.426 58.200 0.081 0.000 1.014 146 S CB -0.365 62.822 63.200 -0.022 0.000 0.915 146 S HN 0.375 nan 8.310 nan 0.000 0.435 147 F N 1.148 121.149 119.950 0.085 0.000 2.046 147 F HA -0.012 4.514 4.527 -0.001 0.000 0.297 147 F C 2.203 178.118 175.800 0.191 0.000 1.123 147 F CA 0.691 58.744 58.000 0.089 0.000 1.199 147 F CB -1.723 37.297 39.000 0.034 0.000 0.972 147 F HN 0.304 nan 8.300 nan 0.000 0.474 148 F N -0.240 119.911 119.950 0.336 0.000 2.120 148 F HA -0.268 4.258 4.527 -0.001 0.000 0.300 148 F C 2.513 178.461 175.800 0.247 0.000 1.095 148 F CA 1.703 59.865 58.000 0.271 0.000 1.249 148 F CB -0.716 38.500 39.000 0.359 0.000 0.995 148 F HN 0.140 nan 8.300 nan 0.000 0.480 149 W N 1.346 122.716 121.300 0.116 0.000 2.358 149 W HA -0.236 4.424 4.660 -0.000 0.000 0.303 149 W C 2.089 178.577 176.519 -0.051 0.000 1.208 149 W CA 2.088 59.427 57.345 -0.009 0.000 1.274 149 W CB -0.627 28.850 29.460 0.029 0.000 1.138 149 W HN 0.190 nan 8.180 nan 0.000 0.515 150 Q N -0.129 119.800 119.800 0.214 0.000 2.124 150 Q HA -0.184 4.155 4.340 -0.000 0.000 0.202 150 Q C 2.129 178.091 176.000 -0.064 0.000 0.977 150 Q CA 1.846 57.706 55.803 0.095 0.000 0.850 150 Q CB -0.513 28.288 28.738 0.106 0.000 0.901 150 Q HN 0.164 nan 8.270 nan 0.000 0.429 151 V N 1.003 120.845 119.914 -0.121 0.000 2.427 151 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 151 V C 2.189 178.094 176.094 -0.316 0.000 1.051 151 V CA 1.048 63.229 62.300 -0.198 0.000 1.048 151 V CB -0.370 31.351 31.823 -0.170 0.000 0.666 151 V HN 0.360 nan 8.190 nan 0.000 0.456 152 L N -0.233 120.717 121.223 -0.457 0.000 2.056 152 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 152 L C 2.717 179.266 176.870 -0.535 0.000 1.078 152 L CA 1.859 56.358 54.840 -0.568 0.000 0.749 152 L CB -1.221 40.439 42.059 -0.666 0.000 0.901 152 L HN 0.380 nan 8.230 nan 0.000 0.433 153 E N -0.089 119.841 120.200 -0.450 0.000 2.085 153 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 153 E C 2.189 178.690 176.600 -0.166 0.000 0.994 153 E CA 1.456 57.657 56.400 -0.333 0.000 0.801 153 E CB -0.120 29.485 29.700 -0.159 0.000 0.743 153 E HN 0.435 nan 8.360 nan 0.000 0.453 154 A N 0.719 123.557 122.820 0.030 0.000 1.969 154 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 154 A C 2.579 180.161 177.584 -0.005 0.000 1.169 154 A CA 1.112 53.279 52.037 0.216 0.000 0.635 154 A CB -0.401 18.662 19.000 0.104 0.000 0.810 154 A HN 0.133 nan 8.150 nan 0.000 0.445 155 V N -0.278 119.476 119.914 -0.267 0.000 2.453 155 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 155 V C 2.590 178.263 176.094 -0.702 0.000 1.048 155 V CA 1.927 63.945 62.300 -0.470 0.000 1.049 155 V CB -0.696 30.795 31.823 -0.553 0.000 0.672 155 V HN 0.508 nan 8.190 nan 0.000 0.457 156 R N -0.908 119.165 120.500 -0.712 0.000 2.096 156 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 156 R C 2.393 178.514 176.300 -0.298 0.000 1.127 156 R CA 1.577 57.303 56.100 -0.625 0.000 0.968 156 R CB -0.507 29.470 30.300 -0.539 0.000 0.861 156 R HN 0.661 nan 8.270 nan 0.000 0.440 157 H N 0.034 118.927 119.070 -0.295 0.000 2.321 157 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 157 H C 1.886 177.178 175.328 -0.060 0.000 1.087 157 H CA 1.801 57.738 56.048 -0.184 0.000 1.319 157 H CB 0.030 29.710 29.762 -0.137 0.000 1.379 157 H HN 0.238 nan 8.280 nan 0.000 0.501 158 C N 0.569 119.789 119.300 -0.134 0.000 2.413 158 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 158 C C 2.634 177.638 174.990 0.024 0.000 1.228 158 C CA 1.247 60.231 59.018 -0.056 0.000 1.731 158 C CB -1.384 26.448 27.740 0.153 0.000 2.042 158 C HN 0.700 nan 8.230 nan 0.000 0.468 159 H N 0.259 119.298 119.070 -0.052 0.000 2.387 159 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 159 H C 2.101 177.407 175.328 -0.036 0.000 1.090 159 H CA 1.477 57.525 56.048 0.000 0.000 1.332 159 H CB -0.269 29.538 29.762 0.076 0.000 1.386 159 H HN 0.584 nan 8.280 nan 0.000 0.516 160 N N 0.837 119.547 118.700 0.018 0.000 2.289 160 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 160 N C 1.182 176.648 175.510 -0.072 0.000 1.016 160 N CA 1.267 54.297 53.050 -0.034 0.000 0.872 160 N CB -0.257 38.188 38.487 -0.070 0.000 0.973 160 N HN 0.201 nan 8.380 nan 0.000 0.433 161 C N -0.602 118.615 119.300 -0.137 0.000 2.697 161 C HA 0.508 4.968 4.460 -0.000 0.000 0.267 161 C C 1.395 176.355 174.990 -0.050 0.000 1.278 161 C CA 0.159 59.097 59.018 -0.132 0.000 1.708 161 C CB -1.215 26.377 27.740 -0.246 0.000 1.860 161 C HN 0.694 nan 8.230 nan 0.000 0.589 162 G N 0.904 109.705 108.800 0.002 0.000 2.204 162 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.244 162 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.244 162 G C -0.299 174.631 174.900 0.050 0.000 1.062 162 G CA 0.273 45.389 45.100 0.028 0.000 0.798 162 G HN 0.401 nan 8.290 nan 0.000 0.496 163 V N 0.130 120.102 119.914 0.097 0.000 2.709 163 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 163 V C -0.197 176.064 176.094 0.278 0.000 1.062 163 V CA -0.977 61.411 62.300 0.146 0.000 0.901 163 V CB 1.986 33.873 31.823 0.107 0.000 1.003 163 V HN 0.521 nan 8.190 nan 0.000 0.425 164 L N 3.800 125.162 121.223 0.232 0.000 2.294 164 L HA 0.504 4.843 4.340 -0.000 0.000 0.283 164 L C 1.198 178.199 176.870 0.218 0.000 1.015 164 L CA 0.133 55.123 54.840 0.250 0.000 0.831 164 L CB 0.957 43.062 42.059 0.076 0.000 1.217 164 L HN 0.763 nan 8.230 nan 0.000 0.420 165 H N 4.701 123.853 119.070 0.137 0.000 2.290 165 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 165 H C 0.644 175.913 175.328 -0.099 0.000 1.087 165 H CA 2.252 58.255 56.048 -0.074 0.000 1.291 165 H CB 0.484 30.091 29.762 -0.257 0.000 1.369 165 H HN 0.771 nan 8.280 nan 0.000 0.492 166 R N -0.630 119.958 120.500 0.147 0.000 3.994 166 R HA -0.185 4.155 4.340 -0.000 0.000 0.403 166 R C -0.393 175.979 176.300 0.120 0.000 1.126 166 R CA 1.120 57.277 56.100 0.096 0.000 1.143 166 R CB -1.575 28.730 30.300 0.009 0.000 1.695 166 R HN 0.313 nan 8.270 nan 0.000 0.555 167 D N 0.151 120.704 120.400 0.254 0.000 2.940 167 D HA 0.258 4.898 4.640 -0.000 0.000 0.366 167 D C -0.483 175.796 176.300 -0.035 0.000 1.446 167 D CA -0.344 53.711 54.000 0.093 0.000 0.780 167 D CB 0.341 41.123 40.800 -0.029 0.000 1.206 167 D HN 0.180 nan 8.370 nan 0.000 0.454 168 I N 2.192 122.682 120.570 -0.133 0.000 2.587 168 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 168 I C 0.546 176.436 176.117 -0.378 0.000 1.134 168 I CA 0.651 61.757 61.300 -0.323 0.000 1.410 168 I CB 0.154 38.046 38.000 -0.181 0.000 1.392 168 I HN 0.066 nan 8.210 nan 0.000 0.545 169 K N 3.201 123.338 120.400 -0.439 0.000 2.658 169 K HA 0.266 4.586 4.320 -0.000 0.000 0.293 169 K C -0.253 176.225 176.600 -0.203 0.000 1.026 169 K CA -0.825 55.099 56.287 -0.605 0.000 0.871 169 K CB 0.769 32.526 32.500 -1.239 0.000 1.524 169 K HN 0.314 nan 8.250 nan 0.000 0.400 170 D N 0.819 121.229 120.400 0.016 0.000 2.149 170 D HA -0.231 4.409 4.640 -0.000 0.000 0.198 170 D C 0.961 177.298 176.300 0.061 0.000 0.990 170 D CA 1.694 55.756 54.000 0.104 0.000 0.839 170 D CB -0.275 40.666 40.800 0.236 0.000 0.948 170 D HN 0.696 nan 8.370 nan 0.000 0.460 171 E N -0.240 119.981 120.200 0.035 0.000 2.265 171 E HA -0.094 4.255 4.350 -0.000 0.000 0.196 171 E C 0.716 177.220 176.600 -0.161 0.000 0.996 171 E CA 0.740 57.096 56.400 -0.074 0.000 0.832 171 E CB -0.166 29.419 29.700 -0.193 0.000 0.756 171 E HN 0.278 nan 8.360 nan 0.000 0.491 172 N N 0.264 118.854 118.700 -0.184 0.000 2.279 172 N HA 0.198 4.938 4.740 -0.000 0.000 0.226 172 N C -0.692 174.689 175.510 -0.216 0.000 1.126 172 N CA 0.241 53.161 53.050 -0.217 0.000 0.846 172 N CB 0.688 39.044 38.487 -0.220 0.000 1.050 172 N HN 0.071 nan 8.380 nan 0.000 0.502 173 I N 1.087 121.550 120.570 -0.177 0.000 2.447 173 I HA 0.291 4.461 4.170 -0.000 0.000 0.287 173 I C -0.552 175.460 176.117 -0.176 0.000 1.023 173 I CA -0.502 60.684 61.300 -0.189 0.000 1.083 173 I CB 2.027 39.913 38.000 -0.190 0.000 1.245 173 I HN -0.286 nan 8.210 nan 0.000 0.434 174 L N 6.690 127.805 121.223 -0.180 0.000 2.343 174 L HA 0.594 4.933 4.340 -0.000 0.000 0.275 174 L C -0.490 176.250 176.870 -0.217 0.000 1.056 174 L CA -0.740 54.005 54.840 -0.159 0.000 0.804 174 L CB 1.631 43.617 42.059 -0.121 0.000 1.203 174 L HN 0.431 nan 8.230 nan 0.000 0.440 175 I N 1.448 121.899 120.570 -0.199 0.000 2.362 175 I HA 0.180 4.350 4.170 -0.000 0.000 0.289 175 I C -0.446 175.607 176.117 -0.108 0.000 0.994 175 I CA -0.508 60.647 61.300 -0.242 0.000 1.158 175 I CB 1.733 39.543 38.000 -0.317 0.000 1.315 175 I HN 0.502 nan 8.210 nan 0.000 0.451 176 D N 7.249 127.594 120.400 -0.092 0.000 2.393 176 D HA 0.167 4.807 4.640 -0.000 0.000 0.232 176 D C 0.920 177.233 176.300 0.022 0.000 1.192 176 D CA -0.060 53.923 54.000 -0.027 0.000 0.882 176 D CB 1.050 41.829 40.800 -0.035 0.000 1.038 176 D HN 0.493 nan 8.370 nan 0.000 0.499 177 L N 3.286 124.548 121.223 0.064 0.000 2.191 177 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 177 L C 1.866 178.860 176.870 0.207 0.000 1.103 177 L CA 0.539 55.461 54.840 0.137 0.000 0.769 177 L CB -0.267 41.890 42.059 0.163 0.000 0.908 177 L HN 0.310 nan 8.230 nan 0.000 0.438 178 N N 0.340 119.143 118.700 0.171 0.000 2.207 178 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 178 N C 1.842 177.519 175.510 0.279 0.000 1.020 178 N CA 1.086 54.282 53.050 0.244 0.000 0.858 178 N CB 0.001 38.542 38.487 0.090 0.000 0.991 178 N HN 0.310 nan 8.380 nan 0.000 0.427 179 R N -0.629 119.952 120.500 0.135 0.000 2.254 179 R HA 0.205 4.545 4.340 -0.000 0.000 0.195 179 R C 0.715 177.053 176.300 0.063 0.000 0.957 179 R CA 0.550 56.703 56.100 0.089 0.000 1.024 179 R CB 0.374 30.700 30.300 0.044 0.000 0.952 179 R HN 0.164 nan 8.270 nan 0.000 0.484 180 G N 2.123 110.962 108.800 0.065 0.000 2.160 180 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 180 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 180 G C -0.440 174.488 174.900 0.046 0.000 1.022 180 G CA 0.050 45.194 45.100 0.073 0.000 0.741 180 G HN 0.377 nan 8.290 nan 0.000 0.508 181 E N -0.726 119.464 120.200 -0.017 0.000 2.191 181 E HA 0.633 4.983 4.350 -0.000 0.000 0.278 181 E C -0.389 176.118 176.600 -0.156 0.000 0.972 181 E CA -0.976 55.384 56.400 -0.067 0.000 0.804 181 E CB 1.711 31.369 29.700 -0.070 0.000 1.110 181 E HN 0.086 nan 8.360 nan 0.000 0.394 182 L N 2.831 123.936 121.223 -0.198 0.000 2.322 182 L HA 0.363 4.703 4.340 -0.000 0.000 0.279 182 L C -0.201 176.529 176.870 -0.234 0.000 1.036 182 L CA -0.164 54.511 54.840 -0.275 0.000 0.807 182 L CB 1.028 42.875 42.059 -0.354 0.000 1.226 182 L HN 0.348 nan 8.230 nan 0.000 0.433 183 K N 2.969 123.237 120.400 -0.220 0.000 2.378 183 K HA 0.520 4.839 4.320 -0.000 0.000 0.252 183 K C -1.450 175.055 176.600 -0.159 0.000 0.931 183 K CA -1.065 55.108 56.287 -0.189 0.000 0.794 183 K CB 2.619 35.026 32.500 -0.155 0.000 1.181 183 K HN 0.229 nan 8.250 nan 0.000 0.425 184 L N 5.245 126.397 121.223 -0.118 0.000 2.276 184 L HA 0.458 4.798 4.340 -0.000 0.000 0.286 184 L C -0.451 176.409 176.870 -0.017 0.000 1.061 184 L CA -0.199 54.566 54.840 -0.125 0.000 0.807 184 L CB 0.426 42.408 42.059 -0.129 0.000 1.177 184 L HN 0.605 nan 8.230 nan 0.000 0.429 185 I N 0.478 121.002 120.570 -0.077 0.000 3.067 185 I HA 0.638 4.808 4.170 -0.000 0.000 0.312 185 I C -0.781 175.315 176.117 -0.035 0.000 1.073 185 I CA -0.947 60.349 61.300 -0.007 0.000 1.016 185 I CB 1.792 39.742 38.000 -0.084 0.000 1.227 185 I HN 0.582 nan 8.210 nan 0.000 0.456 186 D N 1.793 122.194 120.400 0.000 0.000 4.161 186 D HA -0.206 4.434 4.640 -0.000 0.000 0.246 186 D C -0.683 175.435 176.300 -0.303 0.000 1.064 186 D CA 0.637 54.590 54.000 -0.078 0.000 1.187 186 D CB -0.777 39.935 40.800 -0.147 0.000 0.871 186 D HN 0.575 nan 8.370 nan 0.000 0.413 187 F N 0.293 120.114 119.950 -0.216 0.000 2.660 187 F HA 0.331 4.858 4.527 -0.001 0.000 0.302 187 F C 2.347 177.969 175.800 -0.297 0.000 1.103 187 F CA 0.318 58.105 58.000 -0.356 0.000 1.340 187 F CB 0.536 39.412 39.000 -0.207 0.000 1.048 187 F HN 0.396 nan 8.300 nan 0.000 0.551 188 G N -0.825 107.896 108.800 -0.132 0.000 2.586 188 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.215 188 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.215 188 G C 1.398 176.191 174.900 -0.179 0.000 1.128 188 G CA 0.890 45.908 45.100 -0.137 0.000 0.774 188 G HN 0.334 nan 8.290 nan 0.000 0.543 189 S N -0.447 115.109 115.700 -0.240 0.000 2.559 189 S HA 0.349 4.819 4.470 -0.000 0.000 0.226 189 S C 1.385 175.854 174.600 -0.217 0.000 1.000 189 S CA -0.117 57.933 58.200 -0.250 0.000 0.948 189 S CB 0.868 63.885 63.200 -0.307 0.000 0.870 189 S HN 0.514 nan 8.310 nan 0.000 0.497 190 G N 1.332 110.015 108.800 -0.196 0.000 2.611 190 G HA2 0.674 4.634 3.960 -0.000 0.000 0.273 190 G HA3 0.674 4.634 3.960 -0.000 0.000 0.273 190 G C -0.394 174.493 174.900 -0.023 0.000 1.305 190 G CA 0.100 45.142 45.100 -0.097 0.000 1.010 190 G HN 0.532 nan 8.290 nan 0.000 0.509 191 A N -1.390 121.453 122.820 0.039 0.000 2.610 191 A HA 0.621 4.940 4.320 -0.000 0.000 0.291 191 A C -0.572 177.082 177.584 0.118 0.000 1.086 191 A CA -0.758 51.334 52.037 0.092 0.000 0.677 191 A CB 0.642 19.757 19.000 0.192 0.000 1.278 191 A HN 0.710 nan 8.150 nan 0.000 0.414 192 L N 0.913 122.202 121.223 0.110 0.000 2.485 192 L HA 0.149 4.489 4.340 -0.000 0.000 0.275 192 L C 0.253 177.214 176.870 0.152 0.000 1.207 192 L CA -0.276 54.620 54.840 0.092 0.000 0.855 192 L CB 0.403 42.492 42.059 0.050 0.000 1.114 192 L HN 0.713 nan 8.230 nan 0.000 0.485 193 L N 5.048 126.340 121.223 0.116 0.000 2.416 193 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 193 L C -0.088 176.838 176.870 0.093 0.000 1.161 193 L CA 0.452 55.364 54.840 0.120 0.000 0.845 193 L CB 0.179 42.264 42.059 0.044 0.000 1.119 193 L HN 0.661 nan 8.230 nan 0.000 0.464 194 K N 1.960 122.430 120.400 0.117 0.000 2.533 194 K HA 0.434 4.753 4.320 -0.000 0.000 0.272 194 K C -0.846 175.769 176.600 0.025 0.000 0.985 194 K CA -0.841 55.449 56.287 0.005 0.000 0.876 194 K CB 1.246 33.674 32.500 -0.121 0.000 1.452 194 K HN 0.366 nan 8.250 nan 0.000 0.439 195 D N 1.053 121.453 120.400 0.001 0.000 2.350 195 D HA -0.011 4.629 4.640 -0.000 0.000 0.213 195 D C 0.227 176.565 176.300 0.063 0.000 1.031 195 D CA 0.684 54.712 54.000 0.047 0.000 0.861 195 D CB 0.447 41.265 40.800 0.029 0.000 0.926 195 D HN 0.716 nan 8.370 nan 0.000 0.520 196 T N -1.783 112.732 114.554 -0.065 0.000 2.881 196 T HA 0.366 4.716 4.350 -0.000 0.000 0.278 196 T C 0.559 175.053 174.700 -0.343 0.000 0.982 196 T CA -0.816 61.212 62.100 -0.119 0.000 0.989 196 T CB 2.191 70.967 68.868 -0.152 0.000 1.058 196 T HN -0.188 nan 8.240 nan 0.000 0.529 197 V N 1.229 120.872 119.914 -0.452 0.000 2.999 197 V HA 0.222 4.342 4.120 -0.000 0.000 0.307 197 V C -1.085 174.664 176.094 -0.575 0.000 1.084 197 V CA -0.196 61.681 62.300 -0.705 0.000 1.155 197 V CB -0.229 31.295 31.823 -0.498 0.000 0.975 197 V HN 0.778 nan 8.190 nan 0.000 0.490 198 Y N 3.268 123.184 120.300 -0.640 0.000 2.360 198 Y HA 0.412 4.961 4.550 -0.000 0.000 0.337 198 Y C 1.208 176.862 175.900 -0.409 0.000 1.039 198 Y CA 0.043 57.776 58.100 -0.611 0.000 1.109 198 Y CB 2.016 39.806 38.460 -1.116 0.000 1.201 198 Y HN 0.742 nan 8.280 nan 0.000 0.458 199 T N -2.964 111.611 114.554 0.034 0.000 3.040 199 T HA 0.121 4.471 4.350 -0.000 0.000 0.266 199 T C -0.241 174.709 174.700 0.416 0.000 1.005 199 T CA -0.307 61.935 62.100 0.236 0.000 0.906 199 T CB -0.124 68.829 68.868 0.142 0.000 1.082 199 T HN 0.653 nan 8.240 nan 0.000 0.531 200 D N 0.236 120.835 120.400 0.333 0.000 2.423 200 D HA 0.564 5.203 4.640 -0.000 0.000 0.235 200 D C -1.274 175.176 176.300 0.251 0.000 1.011 200 D CA -0.912 53.286 54.000 0.331 0.000 0.963 200 D CB 2.452 43.381 40.800 0.214 0.000 1.349 200 D HN 0.147 nan 8.370 nan 0.000 0.508 201 F N 0.434 120.323 119.950 -0.103 0.000 2.684 201 F HA 0.220 4.747 4.527 -0.001 0.000 0.329 201 F C -2.007 173.664 175.800 -0.214 0.000 1.094 201 F CA -0.628 57.138 58.000 -0.390 0.000 1.116 201 F CB 1.760 39.990 39.000 -1.284 0.000 1.366 201 F HN 0.311 nan 8.300 nan 0.000 0.567 202 D N 3.641 123.507 120.400 -0.890 0.000 2.819 202 D HA 0.360 5.000 4.640 -0.000 0.000 0.326 202 D C 0.600 176.392 176.300 -0.847 0.000 1.408 202 D CA 0.485 54.086 54.000 -0.666 0.000 0.811 202 D CB 0.446 41.067 40.800 -0.299 0.000 1.148 202 D HN 0.742 nan 8.370 nan 0.000 0.457 203 G N -1.010 106.776 108.800 -1.689 0.000 2.546 203 G HA2 0.289 4.249 3.960 -0.000 0.000 0.239 203 G HA3 0.289 4.249 3.960 -0.000 0.000 0.239 203 G C -0.023 174.659 174.900 -0.363 0.000 1.476 203 G CA -0.308 44.259 45.100 -0.887 0.000 1.064 203 G HN 0.180 nan 8.290 nan 0.000 0.561 204 T N 0.014 114.567 114.554 -0.003 0.000 2.743 204 T HA 0.258 4.607 4.350 -0.000 0.000 0.293 204 T C 1.415 176.328 174.700 0.355 0.000 0.945 204 T CA -0.328 61.863 62.100 0.152 0.000 1.030 204 T CB 1.842 70.802 68.868 0.154 0.000 0.912 204 T HN 0.511 nan 8.240 nan 0.000 0.483 205 R N 2.802 123.495 120.500 0.322 0.000 2.083 205 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 205 R C 2.165 178.653 176.300 0.314 0.000 1.137 205 R CA 1.925 58.243 56.100 0.364 0.000 0.951 205 R CB -0.539 29.931 30.300 0.284 0.000 0.851 205 R HN 0.627 nan 8.270 nan 0.000 0.434 206 V N -2.053 118.037 119.914 0.292 0.000 3.241 206 V HA -0.095 4.025 4.120 -0.000 0.000 0.269 206 V C 0.929 177.145 176.094 0.203 0.000 1.151 206 V CA 1.208 63.642 62.300 0.224 0.000 1.158 206 V CB -0.713 31.194 31.823 0.140 0.000 0.764 206 V HN 0.272 nan 8.190 nan 0.000 0.508 207 Y N 1.271 121.716 120.300 0.241 0.000 2.467 207 Y HA 0.393 4.943 4.550 -0.001 0.000 0.250 207 Y C 1.655 177.734 175.900 0.299 0.000 1.155 207 Y CA 0.153 58.414 58.100 0.268 0.000 1.249 207 Y CB 0.345 38.918 38.460 0.189 0.000 1.146 207 Y HN 0.418 nan 8.280 nan 0.000 0.524 208 S N 1.813 117.684 115.700 0.286 0.000 2.586 208 S HA 0.446 4.916 4.470 -0.000 0.000 0.274 208 S C -2.756 171.681 174.600 -0.272 0.000 1.281 208 S CA -1.533 56.594 58.200 -0.122 0.000 1.035 208 S CB 1.545 64.578 63.200 -0.278 0.000 0.962 208 S HN -0.074 nan 8.310 nan 0.000 0.512 209 P HA 0.326 nan 4.420 nan 0.000 0.279 209 P C -2.067 174.761 177.300 -0.787 0.000 1.252 209 P CA -1.977 60.350 63.100 -1.288 0.000 0.811 209 P CB 0.338 31.493 31.700 -0.908 0.000 1.035 210 P HA -0.211 nan 4.420 nan 0.000 0.215 210 P C 1.424 178.553 177.300 -0.285 0.000 1.153 210 P CA 1.758 64.561 63.100 -0.495 0.000 0.853 210 P CB -0.169 31.264 31.700 -0.445 0.000 0.788 211 E N -0.190 119.908 120.200 -0.171 0.000 2.160 211 E HA -0.219 4.130 4.350 -0.000 0.000 0.195 211 E C 2.198 178.859 176.600 0.102 0.000 0.991 211 E CA 1.110 57.567 56.400 0.094 0.000 0.810 211 E CB -1.571 28.224 29.700 0.159 0.000 0.742 211 E HN 0.476 nan 8.360 nan 0.000 0.466 212 W N 1.710 122.885 121.300 -0.207 0.000 2.379 212 W HA -0.149 4.511 4.660 -0.000 0.000 0.307 212 W C 1.828 178.135 176.519 -0.352 0.000 1.200 212 W CA 0.675 57.867 57.345 -0.255 0.000 1.297 212 W CB -0.065 29.087 29.460 -0.514 0.000 1.140 212 W HN -0.070 nan 8.180 nan 0.000 0.507 213 I N 1.636 121.884 120.570 -0.536 0.000 2.194 213 I HA -0.295 3.875 4.170 -0.000 0.000 0.246 213 I C 2.487 178.263 176.117 -0.569 0.000 1.093 213 I CA 1.769 62.711 61.300 -0.597 0.000 1.355 213 I CB -1.392 36.408 38.000 -0.333 0.000 1.046 213 I HN 0.119 nan 8.210 nan 0.000 0.413 214 R N -1.096 119.079 120.500 -0.542 0.000 2.112 214 R HA -0.036 4.303 4.340 -0.000 0.000 0.216 214 R C 1.512 177.397 176.300 -0.692 0.000 1.080 214 R CA 0.855 56.537 56.100 -0.697 0.000 0.996 214 R CB 0.003 29.654 30.300 -1.082 0.000 0.902 214 R HN 0.321 nan 8.270 nan 0.000 0.449 215 Y N -1.566 118.672 120.300 -0.103 0.000 2.500 215 Y HA 0.240 4.790 4.550 -0.000 0.000 0.246 215 Y C -0.280 175.647 175.900 0.046 0.000 1.146 215 Y CA -0.623 57.470 58.100 -0.012 0.000 1.230 215 Y CB 0.014 38.480 38.460 0.009 0.000 1.214 215 Y HN 0.057 nan 8.280 nan 0.000 0.526 216 H N 0.258 119.211 119.070 -0.195 0.000 2.741 216 H HA -0.188 4.368 4.556 -0.000 0.000 0.305 216 H C -0.345 175.191 175.328 0.346 0.000 1.169 216 H CA 0.538 56.418 56.048 -0.279 0.000 1.144 216 H CB -1.059 28.517 29.762 -0.311 0.000 1.397 216 H HN 0.347 nan 8.280 nan 0.000 0.409 217 R N 0.130 120.923 120.500 0.488 0.000 2.651 217 R HA 0.584 4.924 4.340 -0.000 0.000 0.278 217 R C -1.131 175.433 176.300 0.439 0.000 1.010 217 R CA -0.918 55.405 56.100 0.372 0.000 0.896 217 R CB 2.365 32.788 30.300 0.204 0.000 1.211 217 R HN 0.203 nan 8.270 nan 0.000 0.456 218 Y N -2.190 118.199 120.300 0.147 0.000 2.702 218 Y HA 0.454 5.004 4.550 -0.000 0.000 0.336 218 Y C -1.499 174.428 175.900 0.045 0.000 1.203 218 Y CA -1.226 56.941 58.100 0.112 0.000 1.072 218 Y CB 1.294 39.769 38.460 0.025 0.000 1.327 218 Y HN 0.430 nan 8.280 nan 0.000 0.456 219 H N 0.590 119.805 119.070 0.240 0.000 2.495 219 H HA 0.330 4.886 4.556 -0.000 0.000 0.348 219 H C 0.700 176.179 175.328 0.252 0.000 1.113 219 H CA -0.374 55.790 56.048 0.194 0.000 1.195 219 H CB 2.278 32.101 29.762 0.103 0.000 1.521 219 H HN 1.112 nan 8.280 nan 0.000 0.509 220 G N 2.814 111.808 108.800 0.324 0.000 2.719 220 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.219 220 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.219 220 G C 1.662 176.635 174.900 0.122 0.000 1.234 220 G CA 1.115 46.303 45.100 0.148 0.000 0.788 220 G HN 0.549 nan 8.290 nan 0.000 0.619 221 R N 0.711 121.256 120.500 0.075 0.000 2.080 221 R HA -0.062 4.278 4.340 -0.000 0.000 0.236 221 R C 3.233 179.558 176.300 0.042 0.000 1.137 221 R CA 1.936 58.067 56.100 0.051 0.000 0.943 221 R CB -0.551 29.714 30.300 -0.059 0.000 0.846 221 R HN 0.541 nan 8.270 nan 0.000 0.431 222 S N 0.729 116.461 115.700 0.053 0.000 2.383 222 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 222 S C 2.245 176.922 174.600 0.129 0.000 1.030 222 S CA 1.057 59.294 58.200 0.063 0.000 1.002 222 S CB -0.437 62.808 63.200 0.076 0.000 0.829 222 S HN 0.409 nan 8.310 nan 0.000 0.467 223 A N 1.998 124.901 122.820 0.139 0.000 1.969 223 A HA 0.345 4.665 4.320 -0.000 0.000 0.218 223 A C 2.480 180.144 177.584 0.134 0.000 1.169 223 A CA 1.558 53.634 52.037 0.065 0.000 0.635 223 A CB -1.297 17.657 19.000 -0.077 0.000 0.810 223 A HN 0.767 nan 8.150 nan 0.000 0.445 224 A N -0.631 122.294 122.820 0.175 0.000 1.898 224 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 224 A C 2.184 179.914 177.584 0.244 0.000 1.181 224 A CA 1.651 53.833 52.037 0.241 0.000 0.620 224 A CB -0.808 18.432 19.000 0.401 0.000 0.819 224 A HN 0.354 nan 8.150 nan 0.000 0.442 225 V N -1.046 118.979 119.914 0.185 0.000 2.427 225 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 225 V C 2.220 178.424 176.094 0.183 0.000 1.051 225 V CA 1.607 63.987 62.300 0.133 0.000 1.048 225 V CB -0.797 31.007 31.823 -0.031 0.000 0.666 225 V HN 0.863 nan 8.190 nan 0.000 0.456 226 W N 1.635 122.964 121.300 0.049 0.000 2.355 226 W HA -0.233 4.427 4.660 -0.000 0.000 0.309 226 W C 2.715 179.292 176.519 0.097 0.000 1.206 226 W CA 2.397 59.778 57.345 0.060 0.000 1.284 226 W CB -0.595 28.887 29.460 0.036 0.000 1.145 226 W HN 0.498 nan 8.180 nan 0.000 0.502 227 S N 0.790 116.719 115.700 0.381 0.000 2.399 227 S HA -0.224 4.246 4.470 -0.000 0.000 0.231 227 S C 2.075 176.829 174.600 0.257 0.000 1.022 227 S CA 1.447 59.862 58.200 0.359 0.000 0.983 227 S CB -1.029 62.381 63.200 0.350 0.000 0.803 227 S HN 0.340 nan 8.310 nan 0.000 0.480 228 L N 1.378 122.732 121.223 0.218 0.000 2.093 228 L HA 0.080 4.420 4.340 -0.000 0.000 0.208 228 L C 2.989 179.996 176.870 0.228 0.000 1.085 228 L CA 1.050 56.065 54.840 0.290 0.000 0.755 228 L CB -1.075 41.166 42.059 0.304 0.000 0.904 228 L HN 0.520 nan 8.230 nan 0.000 0.435 229 G N 0.283 109.093 108.800 0.017 0.000 2.418 229 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 229 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 229 G C 1.522 176.271 174.900 -0.252 0.000 1.158 229 G CA 0.479 45.475 45.100 -0.173 0.000 0.771 229 G HN 0.179 nan 8.290 nan 0.000 0.545 230 I N 0.313 120.710 120.570 -0.289 0.000 2.252 230 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 230 I C 2.614 178.661 176.117 -0.117 0.000 1.102 230 I CA 0.717 61.811 61.300 -0.344 0.000 1.385 230 I CB -0.884 36.831 38.000 -0.475 0.000 1.064 230 I HN 0.161 nan 8.210 nan 0.000 0.414 231 L N 0.838 122.129 121.223 0.113 0.000 2.017 231 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 231 L C 2.333 179.259 176.870 0.093 0.000 1.073 231 L CA 1.656 56.636 54.840 0.234 0.000 0.745 231 L CB -0.805 41.451 42.059 0.329 0.000 0.894 231 L HN 0.103 nan 8.230 nan 0.000 0.432 232 L N -1.347 119.839 121.223 -0.062 0.000 2.017 232 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 232 L C 2.397 179.131 176.870 -0.227 0.000 1.073 232 L CA 1.937 56.578 54.840 -0.332 0.000 0.745 232 L CB -1.232 40.323 42.059 -0.840 0.000 0.894 232 L HN 0.469 nan 8.230 nan 0.000 0.432 233 Y N 0.470 120.584 120.300 -0.309 0.000 2.165 233 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 233 Y C 2.447 178.200 175.900 -0.245 0.000 1.155 233 Y CA 2.207 60.112 58.100 -0.325 0.000 1.164 233 Y CB -0.475 37.693 38.460 -0.488 0.000 0.978 233 Y HN 0.499 nan 8.280 nan 0.000 0.513 234 D N -0.577 119.851 120.400 0.048 0.000 2.144 234 D HA -0.226 4.413 4.640 -0.000 0.000 0.199 234 D C 2.066 178.362 176.300 -0.006 0.000 0.984 234 D CA 1.926 55.952 54.000 0.044 0.000 0.834 234 D CB -0.190 40.665 40.800 0.091 0.000 0.955 234 D HN 0.447 nan 8.370 nan 0.000 0.465 235 M N -0.260 119.339 119.600 -0.002 0.000 2.077 235 M HA -0.104 4.376 4.480 -0.000 0.000 0.261 235 M C 2.345 178.615 176.300 -0.050 0.000 1.070 235 M CA 1.437 56.753 55.300 0.028 0.000 1.125 235 M CB -0.241 32.407 32.600 0.080 0.000 1.339 235 M HN 0.116 nan 8.290 nan 0.000 0.409 236 V N -3.615 116.208 119.914 -0.151 0.000 3.041 236 V HA -0.069 4.051 4.120 -0.000 0.000 0.260 236 V C 1.436 177.389 176.094 -0.236 0.000 1.105 236 V CA 0.905 63.095 62.300 -0.184 0.000 1.125 236 V CB -0.834 30.849 31.823 -0.232 0.000 0.730 236 V HN 0.567 nan 8.190 nan 0.000 0.479 237 C N 0.708 119.805 119.300 -0.340 0.000 3.228 237 C HA 0.708 5.168 4.460 -0.000 0.000 0.290 237 C C 2.071 176.963 174.990 -0.164 0.000 1.301 237 C CA 0.140 58.951 59.018 -0.345 0.000 1.703 237 C CB -0.341 26.939 27.740 -0.767 0.000 2.141 237 C HN 0.918 nan 8.230 nan 0.000 0.656 238 G N 1.263 109.996 108.800 -0.112 0.000 2.162 238 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.260 238 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.260 238 G C -0.482 174.388 174.900 -0.051 0.000 0.976 238 G CA 0.767 45.828 45.100 -0.066 0.000 0.655 238 G HN 0.514 nan 8.290 nan 0.000 0.533 239 D N -0.823 119.568 120.400 -0.015 0.000 2.653 239 D HA 0.401 5.040 4.640 -0.000 0.000 0.258 239 D C 0.663 176.998 176.300 0.059 0.000 1.252 239 D CA -0.186 53.822 54.000 0.013 0.000 0.777 239 D CB 1.473 42.282 40.800 0.015 0.000 1.339 239 D HN 0.457 nan 8.370 nan 0.000 0.422 240 I N -0.972 119.576 120.570 -0.036 0.000 2.882 240 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 240 I C -1.452 174.416 176.117 -0.415 0.000 1.139 240 I CA -1.199 59.976 61.300 -0.208 0.000 1.379 240 I CB 0.478 38.315 38.000 -0.272 0.000 1.410 240 I HN 0.142 nan 8.210 nan 0.000 0.594 241 P HA 0.068 nan 4.420 nan 0.000 0.221 241 P C -0.150 176.611 177.300 -0.899 0.000 1.155 241 P CA 1.077 63.297 63.100 -1.465 0.000 0.812 241 P CB 0.128 30.359 31.700 -2.449 0.000 0.801 242 F N -0.289 119.457 119.950 -0.341 0.000 2.495 242 F HA 0.413 4.940 4.527 -0.000 0.000 0.327 242 F C 1.474 177.165 175.800 -0.181 0.000 1.103 242 F CA -0.992 56.886 58.000 -0.203 0.000 0.949 242 F CB 1.444 40.376 39.000 -0.113 0.000 1.142 242 F HN -0.286 nan 8.300 nan 0.000 0.457 243 E N 0.587 120.770 120.200 -0.028 0.000 2.332 243 E HA 0.084 4.434 4.350 -0.000 0.000 0.202 243 E C -0.296 176.168 176.600 -0.227 0.000 0.877 243 E CA 0.417 56.687 56.400 -0.218 0.000 0.979 243 E CB 0.406 29.831 29.700 -0.459 0.000 0.969 243 E HN 0.714 nan 8.360 nan 0.000 0.495 244 H N -0.057 119.055 119.070 0.070 0.000 2.616 244 H HA 0.156 4.712 4.556 -0.000 0.000 0.353 244 H C 0.250 175.578 175.328 0.000 0.000 1.170 244 H CA -0.869 55.198 56.048 0.033 0.000 1.212 244 H CB 1.538 31.309 29.762 0.015 0.000 1.653 244 H HN -0.190 nan 8.280 nan 0.000 0.537 245 D N 1.424 121.896 120.400 0.119 0.000 2.158 245 D HA -0.153 4.487 4.640 -0.000 0.000 0.197 245 D C 1.379 177.648 176.300 -0.052 0.000 0.995 245 D CA 1.375 55.379 54.000 0.007 0.000 0.846 245 D CB 0.062 40.849 40.800 -0.021 0.000 0.941 245 D HN 0.601 nan 8.370 nan 0.000 0.456 246 E N 0.773 120.959 120.200 -0.023 0.000 2.110 246 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 246 E C 1.957 178.500 176.600 -0.095 0.000 0.988 246 E CA 0.785 57.151 56.400 -0.056 0.000 0.804 246 E CB -0.239 29.443 29.700 -0.030 0.000 0.745 246 E HN 0.454 nan 8.360 nan 0.000 0.458 247 E N 0.160 120.309 120.200 -0.086 0.000 2.150 247 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 247 E C 1.961 178.193 176.600 -0.612 0.000 0.985 247 E CA 0.750 57.033 56.400 -0.196 0.000 0.814 247 E CB -0.114 29.581 29.700 -0.008 0.000 0.752 247 E HN 0.290 nan 8.360 nan 0.000 0.466 248 I N 0.671 120.940 120.570 -0.500 0.000 2.353 248 I HA -0.205 3.964 4.170 -0.000 0.000 0.248 248 I C 2.138 178.050 176.117 -0.343 0.000 1.119 248 I CA 0.876 61.853 61.300 -0.538 0.000 1.417 248 I CB -0.064 37.827 38.000 -0.181 0.000 1.078 248 I HN 0.069 nan 8.210 nan 0.000 0.421 249 I N 0.295 120.713 120.570 -0.254 0.000 2.353 249 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 249 I C 2.675 178.709 176.117 -0.137 0.000 1.119 249 I CA 1.054 62.241 61.300 -0.189 0.000 1.417 249 I CB -0.258 37.643 38.000 -0.164 0.000 1.078 249 I HN 0.108 nan 8.210 nan 0.000 0.421 250 R N 1.266 121.674 120.500 -0.154 0.000 2.115 250 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 250 R C 1.581 177.846 176.300 -0.059 0.000 1.100 250 R CA 1.032 57.078 56.100 -0.088 0.000 0.980 250 R CB -0.211 30.045 30.300 -0.073 0.000 0.875 250 R HN 0.367 nan 8.270 nan 0.000 0.445 251 G N 0.830 109.538 108.800 -0.152 0.000 2.258 251 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.274 251 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.274 251 G C -0.246 174.742 174.900 0.147 0.000 1.021 251 G CA 0.825 45.931 45.100 0.009 0.000 0.798 251 G HN 0.441 nan 8.290 nan 0.000 0.507 252 Q N 0.252 120.129 119.800 0.128 0.000 2.361 252 Q HA 0.521 4.860 4.340 -0.000 0.000 0.250 252 Q C 0.106 176.266 176.000 0.267 0.000 1.023 252 Q CA -0.459 55.450 55.803 0.177 0.000 0.915 252 Q CB 1.090 29.901 28.738 0.122 0.000 1.238 252 Q HN 0.265 nan 8.270 nan 0.000 0.451 253 V N 6.509 126.546 119.914 0.206 0.000 2.408 253 V HA 0.270 4.390 4.120 -0.000 0.000 0.267 253 V C -0.263 175.900 176.094 0.116 0.000 1.047 253 V CA -0.457 61.878 62.300 0.059 0.000 0.937 253 V CB -0.159 31.647 31.823 -0.029 0.000 0.999 253 V HN 0.711 nan 8.190 nan 0.000 0.472 254 F N 6.263 126.157 119.950 -0.093 0.000 2.436 254 F HA 0.662 5.189 4.527 -0.000 0.000 0.340 254 F C -0.621 175.156 175.800 -0.038 0.000 1.113 254 F CA -1.034 56.974 58.000 0.013 0.000 1.022 254 F CB 1.002 40.014 39.000 0.019 0.000 1.128 254 F HN 0.346 nan 8.300 nan 0.000 0.466 255 F N 6.206 125.677 119.950 -0.800 0.000 2.410 255 F HA 0.377 4.903 4.527 -0.001 0.000 0.349 255 F C 1.236 176.481 175.800 -0.924 0.000 1.117 255 F CA -0.338 57.298 58.000 -0.607 0.000 1.104 255 F CB 1.412 40.157 39.000 -0.425 0.000 1.122 255 F HN 0.574 nan 8.300 nan 0.000 0.483 256 R N 0.675 120.995 120.500 -0.300 0.000 2.265 256 R HA 0.251 4.591 4.340 -0.000 0.000 0.194 256 R C -0.143 176.121 176.300 -0.059 0.000 0.931 256 R CA 0.163 56.223 56.100 -0.066 0.000 1.032 256 R CB 0.270 30.665 30.300 0.158 0.000 0.980 256 R HN 0.426 nan 8.270 nan 0.000 0.497 257 Q N 0.962 120.703 119.800 -0.098 0.000 2.416 257 Q HA 0.304 4.643 4.340 -0.000 0.000 0.279 257 Q C -0.857 175.090 176.000 -0.088 0.000 1.101 257 Q CA -1.094 54.660 55.803 -0.081 0.000 0.830 257 Q CB 1.671 30.349 28.738 -0.099 0.000 1.402 257 Q HN -0.022 nan 8.270 nan 0.000 0.445 258 R N 1.106 121.554 120.500 -0.086 0.000 2.449 258 R HA 0.261 4.601 4.340 -0.000 0.000 0.296 258 R C -1.264 174.954 176.300 -0.138 0.000 1.047 258 R CA 0.223 56.259 56.100 -0.106 0.000 1.018 258 R CB -0.370 29.885 30.300 -0.075 0.000 0.962 258 R HN 0.359 nan 8.270 nan 0.000 0.428 259 V N 3.777 123.559 119.914 -0.219 0.000 2.733 259 V HA 0.156 4.275 4.120 -0.000 0.000 0.306 259 V C -0.011 175.890 176.094 -0.323 0.000 1.084 259 V CA -0.943 61.181 62.300 -0.293 0.000 0.905 259 V CB 2.117 33.669 31.823 -0.451 0.000 1.010 259 V HN 0.960 nan 8.190 nan 0.000 0.424 260 S N 3.087 118.654 115.700 -0.221 0.000 2.566 260 S HA 0.069 4.539 4.470 -0.000 0.000 0.280 260 S C 1.288 175.754 174.600 -0.225 0.000 1.343 260 S CA 0.415 58.525 58.200 -0.151 0.000 1.036 260 S CB 0.992 64.187 63.200 -0.009 0.000 0.866 260 S HN 0.744 nan 8.310 nan 0.000 0.526 261 S N 1.530 117.143 115.700 -0.145 0.000 2.382 261 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 261 S C 1.759 176.322 174.600 -0.062 0.000 1.027 261 S CA 1.400 59.520 58.200 -0.133 0.000 0.991 261 S CB -0.488 62.663 63.200 -0.082 0.000 0.823 261 S HN 0.840 nan 8.310 nan 0.000 0.469 262 E N -0.097 120.112 120.200 0.016 0.000 2.150 262 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 262 E C 2.257 178.921 176.600 0.106 0.000 0.985 262 E CA 0.852 57.358 56.400 0.177 0.000 0.814 262 E CB -0.208 29.659 29.700 0.279 0.000 0.752 262 E HN 0.547 nan 8.360 nan 0.000 0.466 263 C N 1.038 120.157 119.300 -0.302 0.000 2.500 263 C HA -0.060 4.400 4.460 -0.000 0.000 0.279 263 C C 2.627 177.325 174.990 -0.486 0.000 1.288 263 C CA 0.629 59.152 59.018 -0.825 0.000 1.710 263 C CB -0.585 26.381 27.740 -1.290 0.000 2.052 263 C HN 0.393 nan 8.230 nan 0.000 0.488 264 Q N -0.688 118.842 119.800 -0.450 0.000 2.135 264 Q HA -0.281 4.059 4.340 -0.000 0.000 0.204 264 Q C 1.931 177.873 176.000 -0.095 0.000 0.981 264 Q CA 2.382 57.922 55.803 -0.438 0.000 0.856 264 Q CB -0.395 27.902 28.738 -0.734 0.000 0.902 264 Q HN 0.918 nan 8.270 nan 0.000 0.425 265 H N 0.222 119.228 119.070 -0.106 0.000 2.363 265 H HA -0.115 4.441 4.556 -0.001 0.000 0.301 265 H C 1.901 177.275 175.328 0.077 0.000 1.074 265 H CA 1.226 57.292 56.048 0.030 0.000 1.354 265 H CB -0.035 29.788 29.762 0.101 0.000 1.397 265 H HN 0.164 nan 8.280 nan 0.000 0.516 266 L N 0.444 121.633 121.223 -0.056 0.000 2.046 266 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 266 L C 2.108 178.904 176.870 -0.123 0.000 1.077 266 L CA 1.526 56.223 54.840 -0.238 0.000 0.747 266 L CB -0.770 40.970 42.059 -0.531 0.000 0.896 266 L HN 0.477 nan 8.230 nan 0.000 0.432 267 I N -0.681 119.799 120.570 -0.150 0.000 2.226 267 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 267 I C 2.626 178.716 176.117 -0.044 0.000 1.100 267 I CA 1.370 62.609 61.300 -0.102 0.000 1.374 267 I CB -0.279 37.725 38.000 0.007 0.000 1.057 267 I HN 0.223 nan 8.210 nan 0.000 0.413 268 R N -0.682 119.826 120.500 0.012 0.000 2.115 268 R HA -0.201 4.138 4.340 -0.000 0.000 0.230 268 R C 2.101 178.453 176.300 0.088 0.000 1.111 268 R CA 1.301 57.424 56.100 0.039 0.000 0.976 268 R CB -0.355 29.974 30.300 0.048 0.000 0.870 268 R HN 0.425 nan 8.270 nan 0.000 0.445 269 W N 0.743 121.937 121.300 -0.176 0.000 2.381 269 W HA -0.170 4.490 4.660 -0.001 0.000 0.301 269 W C 1.826 178.323 176.519 -0.037 0.000 1.205 269 W CA 0.195 57.466 57.345 -0.124 0.000 1.285 269 W CB -0.841 28.520 29.460 -0.166 0.000 1.133 269 W HN 0.030 nan 8.180 nan 0.000 0.521 270 C N 0.084 119.417 119.300 0.054 0.000 2.425 270 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 270 C C 2.272 177.256 174.990 -0.009 0.000 1.280 270 C CA 0.723 59.716 59.018 -0.042 0.000 1.744 270 C CB -1.445 26.257 27.740 -0.064 0.000 1.989 270 C HN 0.079 nan 8.230 nan 0.000 0.491 271 L N 0.942 122.118 121.223 -0.078 0.000 2.851 271 L HA 0.287 4.626 4.340 -0.000 0.000 0.237 271 L C 1.000 178.013 176.870 0.239 0.000 1.257 271 L CA -0.478 54.248 54.840 -0.190 0.000 1.061 271 L CB -0.752 41.006 42.059 -0.502 0.000 1.372 271 L HN 0.155 nan 8.230 nan 0.000 0.493 272 A N 0.097 123.090 122.820 0.289 0.000 2.498 272 A HA 0.171 4.491 4.320 -0.000 0.000 0.239 272 A C 1.313 179.108 177.584 0.351 0.000 1.068 272 A CA -0.121 52.090 52.037 0.291 0.000 0.766 272 A CB 0.462 19.629 19.000 0.277 0.000 1.003 272 A HN 0.425 nan 8.150 nan 0.000 0.497 273 L N 1.318 122.698 121.223 0.262 0.000 2.093 273 L HA -0.085 4.254 4.340 -0.000 0.000 0.208 273 L C 1.262 178.206 176.870 0.123 0.000 1.085 273 L CA 1.132 56.088 54.840 0.193 0.000 0.755 273 L CB -0.255 41.880 42.059 0.125 0.000 0.904 273 L HN 0.687 nan 8.230 nan 0.000 0.435 274 R N 0.021 120.597 120.500 0.125 0.000 2.265 274 R HA 0.120 4.459 4.340 -0.000 0.000 0.314 274 R C -1.583 174.780 176.300 0.105 0.000 1.053 274 R CA -1.648 54.509 56.100 0.094 0.000 0.931 274 R CB 0.494 30.842 30.300 0.080 0.000 1.024 274 R HN -0.125 nan 8.270 nan 0.000 0.457 275 P HA -0.291 nan 4.420 nan 0.000 0.217 275 P C 1.139 178.471 177.300 0.053 0.000 1.162 275 P CA 1.735 64.879 63.100 0.074 0.000 0.901 275 P CB 0.154 31.888 31.700 0.058 0.000 0.793 276 S N -2.013 113.707 115.700 0.033 0.000 2.507 276 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 276 S C 1.451 176.100 174.600 0.081 0.000 0.988 276 S CA 1.116 59.333 58.200 0.028 0.000 0.944 276 S CB -0.985 62.221 63.200 0.009 0.000 0.762 276 S HN 0.058 nan 8.310 nan 0.000 0.526 277 D N 1.501 121.974 120.400 0.122 0.000 2.355 277 D HA 0.162 4.802 4.640 -0.000 0.000 0.218 277 D C 0.668 177.139 176.300 0.284 0.000 1.004 277 D CA 0.213 54.337 54.000 0.207 0.000 0.880 277 D CB 0.061 40.977 40.800 0.193 0.000 0.911 277 D HN 0.498 nan 8.370 nan 0.000 0.528 278 R N 1.148 121.723 120.500 0.125 0.000 2.531 278 R HA 0.306 4.646 4.340 -0.000 0.000 0.273 278 R C -2.180 173.928 176.300 -0.320 0.000 1.070 278 R CA -1.381 54.688 56.100 -0.052 0.000 1.112 278 R CB 0.384 30.677 30.300 -0.012 0.000 1.049 278 R HN 0.005 nan 8.270 nan 0.000 0.508 279 P HA 0.011 nan 4.420 nan 0.000 0.278 279 P C -0.306 176.687 177.300 -0.511 0.000 1.238 279 P CA -0.310 62.205 63.100 -0.975 0.000 0.794 279 P CB 0.918 31.671 31.700 -1.579 0.000 0.955 280 T N -0.938 113.394 114.554 -0.370 0.000 2.732 280 T HA 0.178 4.528 4.350 -0.000 0.000 0.287 280 T C 1.169 175.684 174.700 -0.308 0.000 0.993 280 T CA -0.148 61.745 62.100 -0.345 0.000 0.966 280 T CB -0.140 68.626 68.868 -0.170 0.000 1.047 280 T HN 0.094 nan 8.240 nan 0.000 0.527 281 F N 0.248 120.155 119.950 -0.072 0.000 2.134 281 F HA 0.062 4.589 4.527 -0.000 0.000 0.299 281 F C 2.723 178.470 175.800 -0.089 0.000 1.097 281 F CA 1.481 59.422 58.000 -0.099 0.000 1.264 281 F CB -0.908 38.031 39.000 -0.103 0.000 1.001 281 F HN 0.844 nan 8.300 nan 0.000 0.479 282 E N 0.633 120.904 120.200 0.119 0.000 2.085 282 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 282 E C 1.924 178.585 176.600 0.102 0.000 0.994 282 E CA 1.724 58.177 56.400 0.089 0.000 0.801 282 E CB -0.166 29.583 29.700 0.082 0.000 0.743 282 E HN 0.519 nan 8.360 nan 0.000 0.453 283 E N 0.239 120.472 120.200 0.056 0.000 2.153 283 E HA -0.163 4.186 4.350 -0.000 0.000 0.194 283 E C 2.222 178.911 176.600 0.148 0.000 0.988 283 E CA 1.006 57.467 56.400 0.101 0.000 0.811 283 E CB -0.068 29.608 29.700 -0.040 0.000 0.746 283 E HN 0.435 nan 8.360 nan 0.000 0.466 284 I N 1.146 121.748 120.570 0.054 0.000 2.252 284 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 284 I C 2.338 178.638 176.117 0.306 0.000 1.102 284 I CA 1.211 62.611 61.300 0.166 0.000 1.385 284 I CB -0.171 37.903 38.000 0.124 0.000 1.064 284 I HN 0.088 nan 8.210 nan 0.000 0.414 285 Q N 0.273 120.197 119.800 0.208 0.000 2.378 285 Q HA -0.048 4.291 4.340 -0.000 0.000 0.205 285 Q C 0.880 177.124 176.000 0.407 0.000 0.954 285 Q CA 0.623 56.585 55.803 0.266 0.000 0.901 285 Q CB 0.026 28.712 28.738 -0.086 0.000 0.981 285 Q HN 0.477 nan 8.270 nan 0.000 0.483 286 N N 0.047 118.941 118.700 0.324 0.000 2.235 286 N HA -0.002 4.738 4.740 -0.000 0.000 0.209 286 N C -0.518 175.181 175.510 0.315 0.000 1.122 286 N CA 0.118 53.339 53.050 0.286 0.000 0.845 286 N CB 0.169 38.787 38.487 0.219 0.000 1.004 286 N HN 0.260 nan 8.380 nan 0.000 0.499 287 H N 1.135 120.401 119.070 0.326 0.000 2.732 287 H HA 0.129 4.685 4.556 -0.001 0.000 0.351 287 H C -1.256 174.244 175.328 0.287 0.000 1.090 287 H CA -0.963 55.303 56.048 0.363 0.000 1.431 287 H CB 1.320 31.361 29.762 0.464 0.000 1.447 287 H HN -0.083 nan 8.280 nan 0.000 0.582 288 P HA -0.189 nan 4.420 nan 0.000 0.216 288 P C 1.052 178.505 177.300 0.255 0.000 1.153 288 P CA 1.259 64.404 63.100 0.075 0.000 0.858 288 P CB -0.092 31.578 31.700 -0.050 0.000 0.789 289 W N -0.548 120.976 121.300 0.373 0.000 2.425 289 W HA -0.050 4.610 4.660 -0.000 0.000 0.277 289 W C 1.726 178.381 176.519 0.226 0.000 1.231 289 W CA 1.279 58.789 57.345 0.275 0.000 1.248 289 W CB -0.504 29.119 29.460 0.272 0.000 1.117 289 W HN -0.187 nan 8.180 nan 0.000 0.568 290 M N 0.562 120.326 119.600 0.274 0.000 2.618 290 M HA 0.026 4.506 4.480 -0.000 0.000 0.240 290 M C 0.424 176.683 176.300 -0.069 0.000 1.123 290 M CA 0.684 56.059 55.300 0.126 0.000 1.060 290 M CB -0.808 32.103 32.600 0.519 0.000 1.535 290 M HN -0.176 nan 8.290 nan 0.000 0.507 291 Q N 0.909 120.657 119.800 -0.086 0.000 2.368 291 Q HA 0.101 4.440 4.340 -0.000 0.000 0.237 291 Q C 0.139 175.990 176.000 -0.249 0.000 0.987 291 Q CA 0.687 56.400 55.803 -0.150 0.000 0.896 291 Q CB 0.418 29.117 28.738 -0.065 0.000 1.241 291 Q HN 0.271 nan 8.270 nan 0.000 0.485 292 D N -0.833 119.416 120.400 -0.252 0.000 2.835 292 D HA -0.177 4.463 4.640 -0.000 0.000 0.230 292 D C -0.464 175.661 176.300 -0.292 0.000 1.130 292 D CA 0.313 54.171 54.000 -0.236 0.000 0.738 292 D CB -1.397 39.300 40.800 -0.172 0.000 1.090 292 D HN 0.309 nan 8.370 nan 0.000 0.433 293 V N 0.774 120.433 119.914 -0.425 0.000 2.673 293 V HA 0.049 4.169 4.120 -0.000 0.000 0.303 293 V C 0.846 176.755 176.094 -0.308 0.000 1.046 293 V CA -0.017 62.015 62.300 -0.446 0.000 1.126 293 V CB 0.756 32.106 31.823 -0.789 0.000 0.934 293 V HN 0.130 nan 8.190 nan 0.000 0.487 294 L N 6.853 127.950 121.223 -0.210 0.000 2.417 294 L HA 0.337 4.677 4.340 -0.000 0.000 0.268 294 L C 0.246 177.054 176.870 -0.103 0.000 1.158 294 L CA -0.379 54.385 54.840 -0.127 0.000 0.819 294 L CB 0.637 42.653 42.059 -0.072 0.000 1.112 294 L HN 0.513 nan 8.230 nan 0.000 0.458 295 L N 3.155 124.337 121.223 -0.068 0.000 2.473 295 L HA 0.058 4.398 4.340 -0.000 0.000 0.268 295 L C -1.313 175.561 176.870 0.007 0.000 1.215 295 L CA -1.369 53.454 54.840 -0.028 0.000 0.823 295 L CB -0.111 41.938 42.059 -0.017 0.000 1.099 295 L HN 0.418 nan 8.230 nan 0.000 0.483 296 P HA -0.233 nan 4.420 nan 0.000 0.216 296 P C 1.321 178.642 177.300 0.036 0.000 1.157 296 P CA 1.040 64.174 63.100 0.056 0.000 0.880 296 P CB 0.188 31.923 31.700 0.057 0.000 0.791 297 Q N 0.042 119.856 119.800 0.024 0.000 2.084 297 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 297 Q C 2.136 178.128 176.000 -0.014 0.000 0.978 297 Q CA 1.710 57.523 55.803 0.017 0.000 0.844 297 Q CB -0.869 27.886 28.738 0.028 0.000 0.898 297 Q HN 0.260 nan 8.270 nan 0.000 0.426 298 E N -1.271 118.922 120.200 -0.012 0.000 2.085 298 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 298 E C 1.663 178.251 176.600 -0.020 0.000 0.994 298 E CA 1.629 58.014 56.400 -0.024 0.000 0.801 298 E CB 0.049 29.734 29.700 -0.025 0.000 0.743 298 E HN 0.427 nan 8.360 nan 0.000 0.453 299 T N 0.242 114.801 114.554 0.008 0.000 2.833 299 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 299 T C 1.785 176.502 174.700 0.028 0.000 1.054 299 T CA 1.106 63.240 62.100 0.057 0.000 1.135 299 T CB -0.072 68.824 68.868 0.047 0.000 0.869 299 T HN 0.225 nan 8.240 nan 0.000 0.466 300 A N 1.471 124.243 122.820 -0.079 0.000 1.975 300 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 300 A C 2.165 179.389 177.584 -0.600 0.000 1.170 300 A CA 0.828 52.707 52.037 -0.263 0.000 0.656 300 A CB -0.273 18.579 19.000 -0.248 0.000 0.821 300 A HN 0.498 nan 8.150 nan 0.000 0.449 301 E N -0.346 119.593 120.200 -0.435 0.000 2.204 301 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 301 E C 1.621 178.119 176.600 -0.170 0.000 0.989 301 E CA 1.084 57.310 56.400 -0.290 0.000 0.824 301 E CB -0.158 29.486 29.700 -0.092 0.000 0.756 301 E HN 0.714 nan 8.360 nan 0.000 0.477 302 I N -0.072 120.392 120.570 -0.178 0.000 2.628 302 I HA -0.111 4.058 4.170 -0.000 0.000 0.255 302 I C 1.829 177.711 176.117 -0.391 0.000 1.119 302 I CA 0.727 61.853 61.300 -0.290 0.000 1.448 302 I CB 0.092 37.867 38.000 -0.375 0.000 1.133 302 I HN 0.109 nan 8.210 nan 0.000 0.438 303 H N -0.662 118.373 119.070 -0.058 0.000 2.755 303 H HA 0.299 4.855 4.556 0.000 0.000 0.273 303 H C 0.886 176.260 175.328 0.077 0.000 1.055 303 H CA 0.239 56.287 56.048 -0.001 0.000 1.191 303 H CB 1.672 31.415 29.762 -0.032 0.000 1.536 303 H HN 0.177 nan 8.280 nan 0.000 0.529 304 L N -0.732 120.562 121.223 0.118 0.000 2.902 304 L HA 0.163 4.503 4.340 -0.000 0.000 0.254 304 L C 0.912 177.918 176.870 0.227 0.000 1.115 304 L CA 0.275 55.230 54.840 0.191 0.000 0.947 304 L CB -0.180 41.984 42.059 0.174 0.000 1.369 304 L HN 0.185 nan 8.230 nan 0.000 0.538 305 H N 0.000 119.121 119.070 0.085 0.000 2.539 305 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 305 H CA 0.000 56.082 56.048 0.057 0.000 1.023 305 H CB 0.000 29.785 29.762 0.038 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496