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 3c24_1_B DATA FIRST_RESID 8 DATA SEQUENCE VGPKTVAILG AGGKXGARIT RKIHDSAHHL AAIEIAPEGR DRLQGXGIPL DATA SEQUENCE TDGDGWIDEA DVVVLALPDN IIEKVAEDIV PRVRPGTIVL ILDAAAPYAG DATA SEQUENCE VXPERADITY FIGHPCHPPL FNDETDPAAR TDYHGGIAKQ AIVCALXQGP DATA SEQUENCE EEHYAIGADI CETXWSPVTR THRVTTEQLA ILEPGLSEXV AXPFVETXVH DATA SEQUENCE AVDECADRYG IDRQAALDFX IGHLNVEIAX WFGYSPKVXX XAALRLXEFA DATA SEQUENCE KDIVVKEDWR EALNPAKVKQ AAELIAG 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.094 176.094 0.001 0.000 1.182 8 V CA 0.000 62.307 62.300 0.012 0.000 1.235 8 V CB 0.000 31.835 31.823 0.020 0.000 1.184 9 G N 4.552 113.356 108.800 0.006 0.000 2.699 9 G HA2 0.504 4.465 3.960 0.002 0.000 0.246 9 G HA3 0.504 4.465 3.960 0.002 0.000 0.246 9 G C -2.500 172.388 174.900 -0.021 0.000 1.219 9 G CA -0.803 44.289 45.100 -0.013 0.000 0.866 9 G HN 0.535 nan 8.290 nan 0.000 0.572 10 P HA 0.276 nan 4.420 nan 0.000 0.276 10 P C -0.586 176.779 177.300 0.108 0.000 1.230 10 P CA -0.244 62.754 63.100 -0.170 0.000 0.776 10 P CB 1.139 32.654 31.700 -0.309 0.000 0.888 11 K N 1.518 122.127 120.400 0.348 0.000 2.221 11 K HA 0.472 4.793 4.320 0.002 0.000 0.243 11 K C -0.132 176.586 176.600 0.198 0.000 0.968 11 K CA -0.598 55.806 56.287 0.195 0.000 0.846 11 K CB 1.122 33.645 32.500 0.039 0.000 1.141 11 K HN 0.265 nan 8.250 nan 0.000 0.434 12 T N 1.260 115.906 114.554 0.154 0.000 2.728 12 T HA 0.287 4.638 4.350 0.002 0.000 0.296 12 T C -0.190 174.544 174.700 0.057 0.000 0.940 12 T CA -0.484 61.706 62.100 0.151 0.000 1.013 12 T CB 0.465 69.412 68.868 0.133 0.000 0.912 12 T HN 0.120 nan 8.240 nan 0.000 0.484 13 V N 3.243 123.173 119.914 0.027 0.000 2.378 13 V HA 0.678 4.799 4.120 0.002 0.000 0.288 13 V C 0.246 176.317 176.094 -0.039 0.000 1.016 13 V CA -1.053 61.219 62.300 -0.048 0.000 0.840 13 V CB 1.224 32.965 31.823 -0.136 0.000 0.994 13 V HN 1.029 nan 8.190 nan 0.000 0.431 14 A N 6.711 129.511 122.820 -0.035 0.000 2.290 14 A HA 0.865 5.186 4.320 0.002 0.000 0.310 14 A C -0.524 176.960 177.584 -0.166 0.000 1.202 14 A CA -0.446 51.515 52.037 -0.126 0.000 0.837 14 A CB 0.446 19.394 19.000 -0.088 0.000 1.139 14 A HN 0.786 nan 8.150 nan 0.000 0.509 15 I N 3.250 123.687 120.570 -0.222 0.000 2.389 15 I HA 0.219 4.390 4.170 0.002 0.000 0.288 15 I C -1.085 174.903 176.117 -0.215 0.000 0.999 15 I CA -0.787 60.408 61.300 -0.175 0.000 1.129 15 I CB 1.581 39.497 38.000 -0.139 0.000 1.288 15 I HN 0.369 nan 8.210 nan 0.000 0.444 16 L N 5.179 126.308 121.223 -0.157 0.000 2.305 16 L HA 0.470 4.811 4.340 0.002 0.000 0.281 16 L C 1.093 177.916 176.870 -0.077 0.000 1.085 16 L CA 0.183 54.944 54.840 -0.132 0.000 0.813 16 L CB 0.654 42.682 42.059 -0.052 0.000 1.157 16 L HN 0.889 nan 8.230 nan 0.000 0.436 17 G N 2.558 111.312 108.800 -0.076 0.000 2.160 17 G HA2 -0.243 3.718 3.960 0.002 0.000 0.244 17 G HA3 -0.243 3.718 3.960 0.002 0.000 0.244 17 G C 1.059 175.926 174.900 -0.055 0.000 1.022 17 G CA 0.636 45.708 45.100 -0.046 0.000 0.741 17 G HN 0.991 nan 8.290 nan 0.000 0.508 18 A N -0.488 122.280 122.820 -0.087 0.000 2.024 18 A HA 0.290 4.611 4.320 0.002 0.000 0.220 18 A C 2.493 180.036 177.584 -0.069 0.000 1.164 18 A CA 2.305 54.288 52.037 -0.090 0.000 0.643 18 A CB -0.309 18.616 19.000 -0.126 0.000 0.806 18 A HN 1.681 nan 8.150 nan 0.000 0.451 19 G N -1.316 107.447 108.800 -0.061 0.000 3.126 19 G HA2 0.421 4.382 3.960 0.002 0.000 0.224 19 G HA3 0.421 4.382 3.960 0.002 0.000 0.224 19 G C 0.723 175.603 174.900 -0.034 0.000 1.142 19 G CA 0.617 45.687 45.100 -0.050 0.000 0.759 19 G HN 0.725 nan 8.290 nan 0.000 0.550 20 G N -0.075 108.708 108.800 -0.027 0.000 2.563 20 G HA2 0.491 4.452 3.960 0.002 0.000 0.283 20 G HA3 0.491 4.452 3.960 0.002 0.000 0.283 20 G C 0.561 175.455 174.900 -0.011 0.000 1.309 20 G CA 0.191 45.281 45.100 -0.016 0.000 1.022 20 G HN 0.602 nan 8.290 nan 0.000 0.501 24 A N 1.223 124.035 122.820 -0.013 0.000 1.933 24 A HA 0.112 4.433 4.320 0.002 0.000 0.218 24 A C 2.259 179.837 177.584 -0.009 0.000 1.175 24 A CA 1.879 53.903 52.037 -0.021 0.000 0.628 24 A CB -0.338 18.650 19.000 -0.020 0.000 0.814 24 A HN 0.350 nan 8.150 nan 0.000 0.444 25 R N -0.029 120.476 120.500 0.009 0.000 2.062 25 R HA -0.046 4.295 4.340 0.002 0.000 0.229 25 R C 2.207 178.518 176.300 0.019 0.000 1.128 25 R CA 1.632 57.747 56.100 0.025 0.000 0.960 25 R CB -0.690 29.641 30.300 0.052 0.000 0.855 25 R HN 0.784 nan 8.270 nan 0.000 0.432 26 I N -1.349 119.226 120.570 0.008 0.000 2.493 26 I HA -0.105 4.066 4.170 0.002 0.000 0.254 26 I C 1.518 177.595 176.117 -0.065 0.000 1.160 26 I CA 1.392 62.659 61.300 -0.055 0.000 1.445 26 I CB -0.627 37.304 38.000 -0.115 0.000 1.086 26 I HN -0.069 nan 8.210 nan 0.000 0.433 27 T N 1.070 115.596 114.554 -0.047 0.000 2.777 27 T HA -0.144 4.207 4.350 0.002 0.000 0.266 27 T C 2.004 176.704 174.700 -0.001 0.000 1.040 27 T CA 1.644 63.717 62.100 -0.045 0.000 1.141 27 T CB -0.335 68.495 68.868 -0.063 0.000 0.868 27 T HN 0.400 nan 8.240 nan 0.000 0.444 28 R N 1.058 121.563 120.500 0.009 0.000 2.081 28 R HA -0.091 4.250 4.340 0.002 0.000 0.235 28 R C 2.255 178.591 176.300 0.061 0.000 1.131 28 R CA 1.222 57.355 56.100 0.055 0.000 0.960 28 R CB -0.014 30.308 30.300 0.037 0.000 0.856 28 R HN 0.182 nan 8.270 nan 0.000 0.436 29 K N 0.406 120.817 120.400 0.018 0.000 2.057 29 K HA -0.128 4.193 4.320 0.002 0.000 0.207 29 K C 2.073 178.670 176.600 -0.006 0.000 1.049 29 K CA 1.024 57.310 56.287 -0.001 0.000 0.931 29 K CB -0.163 32.322 32.500 -0.026 0.000 0.714 29 K HN 0.279 nan 8.250 nan 0.000 0.440 30 I N 0.580 121.144 120.570 -0.010 0.000 2.286 30 I HA -0.225 3.946 4.170 0.002 0.000 0.245 30 I C 2.517 178.664 176.117 0.050 0.000 1.104 30 I CA 1.204 62.503 61.300 -0.001 0.000 1.397 30 I CB -1.249 36.725 38.000 -0.044 0.000 1.072 30 I HN 0.332 nan 8.210 nan 0.000 0.417 31 H N 1.309 120.358 119.070 -0.036 0.000 2.319 31 H HA -0.201 4.356 4.556 0.002 0.000 0.299 31 H C 1.377 176.689 175.328 -0.026 0.000 1.092 31 H CA 1.894 57.927 56.048 -0.026 0.000 1.302 31 H CB 0.369 30.115 29.762 -0.026 0.000 1.373 31 H HN 0.256 nan 8.280 nan 0.000 0.497 32 D N 0.511 120.861 120.400 -0.084 0.000 2.312 32 D HA -0.068 4.573 4.640 0.002 0.000 0.211 32 D C 1.378 177.605 176.300 -0.123 0.000 0.964 32 D CA 0.612 54.526 54.000 -0.144 0.000 0.877 32 D CB -0.048 40.715 40.800 -0.062 0.000 0.924 32 D HN 0.327 nan 8.370 nan 0.000 0.515 33 S N -0.311 115.337 115.700 -0.086 0.000 2.661 33 S HA 0.454 4.925 4.470 0.002 0.000 0.265 33 S C 1.344 175.844 174.600 -0.166 0.000 1.225 33 S CA -0.146 57.998 58.200 -0.093 0.000 0.986 33 S CB 1.725 64.920 63.200 -0.008 0.000 1.008 33 S HN 0.026 nan 8.310 nan 0.000 0.565 34 A N -0.245 122.420 122.820 -0.258 0.000 2.167 34 A HA 0.116 4.437 4.320 0.002 0.000 0.214 34 A C 0.936 178.205 177.584 -0.525 0.000 1.151 34 A CA 0.290 52.114 52.037 -0.355 0.000 0.735 34 A CB -0.958 17.833 19.000 -0.348 0.000 0.802 34 A HN 0.847 nan 8.150 nan 0.000 0.467 35 H N 0.761 119.656 119.070 -0.292 0.000 2.790 35 H HA 0.125 4.682 4.556 0.002 0.000 0.358 35 H C -0.314 174.813 175.328 -0.335 0.000 1.103 35 H CA 0.227 56.078 56.048 -0.328 0.000 1.426 35 H CB 0.227 29.880 29.762 -0.182 0.000 1.424 35 H HN 0.430 nan 8.280 nan 0.000 0.599 36 H N 2.322 121.449 119.070 0.095 0.000 2.580 36 H HA 0.103 4.660 4.556 0.002 0.000 0.322 36 H C 0.041 175.402 175.328 0.054 0.000 1.082 36 H CA -0.614 55.468 56.048 0.056 0.000 1.383 36 H CB 1.546 31.332 29.762 0.040 0.000 1.450 36 H HN 0.253 nan 8.280 nan 0.000 0.505 37 L N 2.402 123.723 121.223 0.162 0.000 2.309 37 L HA 0.560 4.901 4.340 0.002 0.000 0.282 37 L C -0.475 176.422 176.870 0.045 0.000 1.036 37 L CA -0.609 54.280 54.840 0.082 0.000 0.806 37 L CB 1.275 43.388 42.059 0.090 0.000 1.220 37 L HN 0.694 nan 8.230 nan 0.000 0.429 38 A N 4.831 127.639 122.820 -0.020 0.000 2.360 38 A HA 0.809 5.130 4.320 0.002 0.000 0.309 38 A C -0.371 177.088 177.584 -0.208 0.000 1.311 38 A CA -0.164 51.821 52.037 -0.086 0.000 0.805 38 A CB 0.539 19.509 19.000 -0.049 0.000 1.144 38 A HN 1.027 nan 8.150 nan 0.000 0.486 39 A N 3.959 126.666 122.820 -0.188 0.000 2.343 39 A HA 0.586 4.907 4.320 0.002 0.000 0.305 39 A C -0.136 177.285 177.584 -0.272 0.000 1.308 39 A CA -0.235 51.676 52.037 -0.209 0.000 0.949 39 A CB -0.302 18.603 19.000 -0.159 0.000 1.148 39 A HN 0.620 nan 8.150 nan 0.000 0.545 40 I N 2.338 122.694 120.570 -0.357 0.000 2.321 40 I HA 0.560 4.731 4.170 0.002 0.000 0.291 40 I C 0.013 176.003 176.117 -0.212 0.000 0.998 40 I CA -0.392 60.674 61.300 -0.390 0.000 1.227 40 I CB 0.751 38.363 38.000 -0.647 0.000 1.368 40 I HN 0.750 nan 8.210 nan 0.000 0.466 41 E N 5.471 125.586 120.200 -0.141 0.000 2.406 41 E HA 0.329 4.680 4.350 0.002 0.000 0.297 41 E C -0.978 175.592 176.600 -0.050 0.000 0.917 41 E CA -0.306 56.044 56.400 -0.084 0.000 0.795 41 E CB 1.507 31.158 29.700 -0.082 0.000 1.285 41 E HN 0.547 nan 8.360 nan 0.000 0.400 42 I N 2.336 122.889 120.570 -0.027 0.000 4.057 42 I HA 0.501 4.672 4.170 0.002 0.000 0.334 42 I C 0.256 176.368 176.117 -0.008 0.000 1.308 42 I CA 0.041 61.335 61.300 -0.009 0.000 1.125 42 I CB 0.247 38.252 38.000 0.008 0.000 1.034 42 I HN 0.626 nan 8.210 nan 0.000 0.401 43 A N 1.588 124.400 122.820 -0.013 0.000 2.454 43 A HA 0.314 4.635 4.320 0.002 0.000 0.260 43 A C -1.725 175.851 177.584 -0.013 0.000 1.106 43 A CA -0.996 51.035 52.037 -0.010 0.000 0.780 43 A CB -0.162 18.832 19.000 -0.010 0.000 1.044 43 A HN 0.120 nan 8.150 nan 0.000 0.498 44 P HA -0.233 nan 4.420 nan 0.000 0.215 44 P C 1.370 178.662 177.300 -0.014 0.000 1.153 44 P CA 1.891 64.985 63.100 -0.011 0.000 0.853 44 P CB 0.159 31.855 31.700 -0.007 0.000 0.788 45 E N -0.749 119.444 120.200 -0.012 0.000 2.110 45 E HA -0.127 4.224 4.350 0.002 0.000 0.193 45 E C 2.215 178.804 176.600 -0.019 0.000 0.988 45 E CA 1.540 57.931 56.400 -0.014 0.000 0.804 45 E CB -1.546 28.147 29.700 -0.011 0.000 0.745 45 E HN 0.138 nan 8.360 nan 0.000 0.458 46 G N 1.098 109.885 108.800 -0.022 0.000 2.408 46 G HA2 -0.213 3.748 3.960 0.002 0.000 0.217 46 G HA3 -0.213 3.748 3.960 0.002 0.000 0.217 46 G C 1.729 176.606 174.900 -0.038 0.000 1.150 46 G CA 0.602 45.684 45.100 -0.030 0.000 0.776 46 G HN 0.127 nan 8.290 nan 0.000 0.542 47 R N 0.224 120.703 120.500 -0.035 0.000 2.092 47 R HA -0.014 4.327 4.340 0.002 0.000 0.231 47 R C 2.110 178.387 176.300 -0.037 0.000 1.119 47 R CA 1.288 57.365 56.100 -0.039 0.000 0.970 47 R CB -0.177 30.105 30.300 -0.031 0.000 0.864 47 R HN 0.198 nan 8.270 nan 0.000 0.440 48 D N 0.121 120.504 120.400 -0.029 0.000 2.144 48 D HA -0.148 4.493 4.640 0.002 0.000 0.199 48 D C 1.822 178.104 176.300 -0.030 0.000 0.984 48 D CA 0.978 54.963 54.000 -0.026 0.000 0.834 48 D CB -0.112 40.676 40.800 -0.019 0.000 0.955 48 D HN 0.146 nan 8.370 nan 0.000 0.465 49 R N 0.296 120.776 120.500 -0.033 0.000 2.073 49 R HA -0.047 4.294 4.340 0.002 0.000 0.234 49 R C 2.415 178.685 176.300 -0.050 0.000 1.134 49 R CA 0.752 56.831 56.100 -0.035 0.000 0.952 49 R CB -0.223 30.058 30.300 -0.032 0.000 0.850 49 R HN 0.153 nan 8.270 nan 0.000 0.433 50 L N 0.388 121.574 121.223 -0.062 0.000 2.056 50 L HA -0.185 4.156 4.340 0.002 0.000 0.207 50 L C 2.673 179.487 176.870 -0.093 0.000 1.078 50 L CA 1.419 56.204 54.840 -0.091 0.000 0.749 50 L CB -0.467 41.532 42.059 -0.099 0.000 0.901 50 L HN 0.317 nan 8.230 nan 0.000 0.433 51 Q N -0.006 119.755 119.800 -0.066 0.000 2.170 51 Q HA -0.068 4.273 4.340 0.002 0.000 0.203 51 Q C 1.293 177.267 176.000 -0.045 0.000 0.976 51 Q CA 0.887 56.658 55.803 -0.053 0.000 0.858 51 Q CB -0.248 28.468 28.738 -0.036 0.000 0.907 51 Q HN 0.551 nan 8.270 nan 0.000 0.433 55 I N 2.538 122.972 120.570 -0.228 0.000 2.325 55 I HA 0.285 4.456 4.170 0.002 0.000 0.291 55 I C -1.967 174.066 176.117 -0.140 0.000 1.019 55 I CA -2.115 59.008 61.300 -0.296 0.000 1.302 55 I CB 1.536 39.306 38.000 -0.384 0.000 1.401 55 I HN -0.123 nan 8.210 nan 0.000 0.485 56 P HA 0.114 nan 4.420 nan 0.000 0.266 56 P C -0.567 176.698 177.300 -0.059 0.000 1.195 56 P CA 0.037 63.110 63.100 -0.046 0.000 0.768 56 P CB 0.469 32.160 31.700 -0.014 0.000 0.838 57 L N 1.643 122.839 121.223 -0.044 0.000 2.439 57 L HA 0.513 4.854 4.340 0.002 0.000 0.259 57 L C 1.147 177.996 176.870 -0.034 0.000 1.129 57 L CA -0.456 54.354 54.840 -0.050 0.000 0.803 57 L CB 0.891 42.927 42.059 -0.037 0.000 1.161 57 L HN 0.404 nan 8.230 nan 0.000 0.462 58 T N -2.825 111.702 114.554 -0.046 0.000 2.888 58 T HA 0.581 4.932 4.350 0.002 0.000 0.284 58 T C -0.918 173.797 174.700 0.026 0.000 1.017 58 T CA -0.929 61.166 62.100 -0.008 0.000 1.022 58 T CB 2.011 70.845 68.868 -0.058 0.000 1.013 58 T HN 0.373 nan 8.240 nan 0.000 0.465 59 D N 0.233 120.678 120.400 0.074 0.000 2.671 59 D HA 0.690 5.330 4.640 0.002 0.000 0.232 59 D C 0.901 177.281 176.300 0.134 0.000 1.114 59 D CA 0.596 54.644 54.000 0.080 0.000 0.858 59 D CB 1.487 42.317 40.800 0.050 0.000 1.544 59 D HN 1.119 nan 8.370 nan 0.000 0.471 60 G N 1.759 110.640 108.800 0.134 0.000 2.562 60 G HA2 -0.223 3.738 3.960 0.002 0.000 0.250 60 G HA3 -0.223 3.738 3.960 0.002 0.000 0.250 60 G C -0.351 174.681 174.900 0.219 0.000 1.269 60 G CA 0.032 45.210 45.100 0.130 0.000 0.919 60 G HN 0.558 nan 8.290 nan 0.000 0.574 61 D N 0.431 120.864 120.400 0.056 0.000 2.563 61 D HA 0.280 4.921 4.640 0.002 0.000 0.237 61 D C 1.904 177.996 176.300 -0.346 0.000 1.282 61 D CA 0.856 54.715 54.000 -0.234 0.000 0.816 61 D CB -0.040 40.611 40.800 -0.249 0.000 1.066 61 D HN 0.783 nan 8.370 nan 0.000 0.501 62 G N 1.155 109.907 108.800 -0.081 0.000 2.462 62 G HA2 -0.237 3.724 3.960 0.002 0.000 0.220 62 G HA3 -0.237 3.724 3.960 0.002 0.000 0.220 62 G C 1.423 176.299 174.900 -0.039 0.000 1.121 62 G CA 0.483 45.551 45.100 -0.054 0.000 0.758 62 G HN 0.405 nan 8.290 nan 0.000 0.559 63 W N 0.770 122.067 121.300 -0.005 0.000 2.402 63 W HA 0.034 4.695 4.660 0.002 0.000 0.286 63 W C 1.795 178.311 176.519 -0.006 0.000 1.221 63 W CA 0.296 57.638 57.345 -0.005 0.000 1.257 63 W CB -0.953 28.505 29.460 -0.004 0.000 1.120 63 W HN 0.195 nan 8.180 nan 0.000 0.551 64 I N 1.562 121.600 120.570 -0.887 0.000 2.264 64 I HA -0.290 3.881 4.170 0.002 0.000 0.248 64 I C 2.182 178.108 176.117 -0.319 0.000 1.111 64 I CA 2.190 62.926 61.300 -0.941 0.000 1.382 64 I CB -0.785 36.586 38.000 -1.048 0.000 1.060 64 I HN -0.075 nan 8.210 nan 0.000 0.418 65 D N 0.961 121.229 120.400 -0.220 0.000 2.355 65 D HA -0.084 4.557 4.640 0.002 0.000 0.218 65 D C 1.822 178.097 176.300 -0.041 0.000 1.004 65 D CA 1.251 55.184 54.000 -0.111 0.000 0.880 65 D CB 0.355 41.096 40.800 -0.098 0.000 0.911 65 D HN 0.459 nan 8.370 nan 0.000 0.528 66 E N -0.531 119.671 120.200 0.004 0.000 2.447 66 E HA 0.476 4.827 4.350 0.002 0.000 0.204 66 E C 0.957 177.603 176.600 0.077 0.000 0.977 66 E CA 0.337 56.764 56.400 0.046 0.000 0.950 66 E CB -0.004 29.740 29.700 0.072 0.000 0.975 66 E HN 0.320 nan 8.360 nan 0.000 0.496 67 A N 1.524 124.412 122.820 0.114 0.000 2.396 67 A HA 0.412 4.733 4.320 0.002 0.000 0.279 67 A C 0.331 177.953 177.584 0.062 0.000 1.165 67 A CA -0.030 52.089 52.037 0.138 0.000 0.824 67 A CB 0.220 19.386 19.000 0.277 0.000 1.100 67 A HN 0.213 nan 8.150 nan 0.000 0.516 68 D N 1.215 121.634 120.400 0.032 0.000 2.213 68 D HA 0.073 4.714 4.640 0.002 0.000 0.205 68 D C 0.158 176.420 176.300 -0.063 0.000 0.961 68 D CA 1.336 55.323 54.000 -0.022 0.000 0.853 68 D CB 0.298 41.078 40.800 -0.033 0.000 0.967 68 D HN 0.282 nan 8.370 nan 0.000 0.496 69 V N 0.982 120.869 119.914 -0.044 0.000 2.686 69 V HA 0.346 4.467 4.120 0.002 0.000 0.306 69 V C -0.389 175.701 176.094 -0.007 0.000 1.065 69 V CA -0.857 61.398 62.300 -0.074 0.000 0.894 69 V CB 2.946 34.671 31.823 -0.164 0.000 1.004 69 V HN -0.296 nan 8.190 nan 0.000 0.424 70 V N 4.830 124.760 119.914 0.026 0.000 2.407 70 V HA 0.440 4.561 4.120 0.002 0.000 0.291 70 V C -0.269 175.848 176.094 0.038 0.000 1.018 70 V CA -0.616 61.727 62.300 0.071 0.000 0.842 70 V CB 1.887 33.815 31.823 0.176 0.000 0.996 70 V HN 0.625 nan 8.190 nan 0.000 0.426 71 V N 6.549 126.456 119.914 -0.012 0.000 2.383 71 V HA 0.358 4.479 4.120 0.002 0.000 0.275 71 V C 0.219 176.317 176.094 0.008 0.000 1.036 71 V CA -0.411 61.878 62.300 -0.018 0.000 0.889 71 V CB 1.519 33.292 31.823 -0.084 0.000 0.985 71 V HN 0.671 nan 8.190 nan 0.000 0.459 72 L N 4.997 126.251 121.223 0.051 0.000 2.389 72 L HA 0.420 4.761 4.340 0.002 0.000 0.265 72 L C 1.032 177.938 176.870 0.060 0.000 1.167 72 L CA -0.199 54.678 54.840 0.062 0.000 1.045 72 L CB 0.451 42.564 42.059 0.091 0.000 1.351 72 L HN 0.745 nan 8.230 nan 0.000 0.419 73 A N 5.140 127.980 122.820 0.033 0.000 3.118 73 A HA 0.575 4.896 4.320 0.002 0.000 0.256 73 A C 0.018 177.628 177.584 0.043 0.000 1.667 73 A CA -0.052 52.010 52.037 0.043 0.000 1.338 73 A CB -0.427 18.581 19.000 0.013 0.000 1.127 73 A HN 0.602 nan 8.150 nan 0.000 0.634 74 L N 0.436 121.694 121.223 0.058 0.000 2.350 74 L HA 0.519 4.860 4.340 0.002 0.000 0.260 74 L C -2.331 174.576 176.870 0.063 0.000 1.015 74 L CA -2.418 52.453 54.840 0.051 0.000 0.821 74 L CB 2.205 44.292 42.059 0.046 0.000 1.370 74 L HN 0.144 nan 8.230 nan 0.000 0.416 75 P HA 0.069 nan 4.420 nan 0.000 0.269 75 P C -0.295 177.038 177.300 0.055 0.000 1.209 75 P CA -0.208 62.926 63.100 0.056 0.000 0.776 75 P CB 0.767 32.493 31.700 0.044 0.000 0.876 76 D N 1.634 122.069 120.400 0.059 0.000 2.172 76 D HA -0.185 4.456 4.640 0.002 0.000 0.196 76 D C 1.344 177.667 176.300 0.039 0.000 0.999 76 D CA 1.507 55.538 54.000 0.051 0.000 0.856 76 D CB -0.408 40.422 40.800 0.050 0.000 0.934 76 D HN 0.532 nan 8.370 nan 0.000 0.453 77 N N 0.974 119.695 118.700 0.035 0.000 2.521 77 N HA -0.099 4.642 4.740 0.002 0.000 0.188 77 N C 1.604 177.131 175.510 0.028 0.000 1.146 77 N CA 0.362 53.429 53.050 0.028 0.000 0.893 77 N CB -0.588 37.915 38.487 0.025 0.000 0.975 77 N HN 0.455 nan 8.380 nan 0.000 0.451 78 I N -4.679 115.911 120.570 0.033 0.000 4.240 78 I HA 0.287 4.458 4.170 0.002 0.000 0.331 78 I C 0.929 177.069 176.117 0.039 0.000 1.381 78 I CA -0.340 60.980 61.300 0.034 0.000 1.136 78 I CB 0.146 38.166 38.000 0.034 0.000 1.137 78 I HN -0.237 nan 8.210 nan 0.000 0.411 79 I N 2.309 122.903 120.570 0.040 0.000 2.264 79 I HA -0.241 3.930 4.170 0.002 0.000 0.248 79 I C 2.513 178.653 176.117 0.038 0.000 1.111 79 I CA 1.766 63.093 61.300 0.044 0.000 1.382 79 I CB -0.845 37.180 38.000 0.042 0.000 1.060 79 I HN 0.539 nan 8.210 nan 0.000 0.418 80 E N 1.050 121.266 120.200 0.027 0.000 2.051 80 E HA -0.258 4.093 4.350 0.002 0.000 0.192 80 E C 2.445 179.066 176.600 0.035 0.000 0.991 80 E CA 1.871 58.285 56.400 0.023 0.000 0.799 80 E CB 0.131 29.840 29.700 0.015 0.000 0.748 80 E HN 0.191 nan 8.360 nan 0.000 0.449 81 K N -0.176 120.245 120.400 0.035 0.000 2.025 81 K HA -0.069 4.252 4.320 0.002 0.000 0.207 81 K C 2.080 178.710 176.600 0.050 0.000 1.049 81 K CA 1.251 57.561 56.287 0.039 0.000 0.933 81 K CB -0.795 31.725 32.500 0.034 0.000 0.714 81 K HN 0.195 nan 8.250 nan 0.000 0.438 82 V N 1.047 120.995 119.914 0.056 0.000 2.295 82 V HA -0.146 3.975 4.120 0.002 0.000 0.246 82 V C 2.800 178.946 176.094 0.087 0.000 1.049 82 V CA 2.129 64.471 62.300 0.070 0.000 1.024 82 V CB -1.122 30.744 31.823 0.071 0.000 0.648 82 V HN 0.665 nan 8.190 nan 0.000 0.447 83 A N -0.491 122.382 122.820 0.087 0.000 1.933 83 A HA -0.253 4.068 4.320 0.002 0.000 0.218 83 A C 2.148 179.794 177.584 0.105 0.000 1.175 83 A CA 1.867 53.972 52.037 0.113 0.000 0.628 83 A CB -0.505 18.561 19.000 0.109 0.000 0.814 83 A HN 0.626 nan 8.150 nan 0.000 0.444 84 E N -0.817 119.430 120.200 0.078 0.000 2.204 84 E HA -0.216 4.135 4.350 0.002 0.000 0.195 84 E C 1.568 178.204 176.600 0.060 0.000 0.990 84 E CA 1.248 57.688 56.400 0.066 0.000 0.821 84 E CB -0.094 29.636 29.700 0.049 0.000 0.750 84 E HN 0.772 nan 8.360 nan 0.000 0.477 85 D N -0.026 120.412 120.400 0.064 0.000 2.201 85 D HA -0.086 4.555 4.640 0.002 0.000 0.209 85 D C 1.707 178.043 176.300 0.060 0.000 0.961 85 D CA 0.417 54.451 54.000 0.057 0.000 0.861 85 D CB 0.164 41.002 40.800 0.062 0.000 0.997 85 D HN 0.042 nan 8.370 nan 0.000 0.486 86 I N -0.244 120.378 120.570 0.086 0.000 2.585 86 I HA -0.020 4.151 4.170 0.002 0.000 0.254 86 I C 1.894 178.053 176.117 0.069 0.000 1.129 86 I CA 0.569 61.924 61.300 0.092 0.000 1.455 86 I CB -0.040 38.056 38.000 0.160 0.000 1.111 86 I HN -0.075 nan 8.210 nan 0.000 0.433 87 V N 2.620 122.588 119.914 0.091 0.000 2.332 87 V HA -0.147 3.974 4.120 0.002 0.000 0.248 87 V C -0.525 175.589 176.094 0.032 0.000 1.055 87 V CA 2.129 64.477 62.300 0.079 0.000 1.038 87 V CB -2.036 29.872 31.823 0.141 0.000 0.651 87 V HN 0.352 nan 8.190 nan 0.000 0.450 88 P HA -0.027 nan 4.420 nan 0.000 0.237 88 P C 1.313 178.603 177.300 -0.017 0.000 1.178 88 P CA 0.973 64.077 63.100 0.007 0.000 0.766 88 P CB -0.074 31.633 31.700 0.012 0.000 0.876 89 R N -0.613 119.871 120.500 -0.028 0.000 2.265 89 R HA 0.121 4.462 4.340 0.002 0.000 0.194 89 R C 0.916 177.157 176.300 -0.098 0.000 0.931 89 R CA 0.108 56.166 56.100 -0.070 0.000 1.032 89 R CB -0.150 30.092 30.300 -0.097 0.000 0.980 89 R HN 0.147 nan 8.270 nan 0.000 0.497 90 V N 0.143 120.016 119.914 -0.069 0.000 3.083 90 V HA 0.311 4.432 4.120 0.002 0.000 0.306 90 V C 0.394 176.455 176.094 -0.055 0.000 1.077 90 V CA -1.191 61.067 62.300 -0.070 0.000 1.073 90 V CB 0.911 32.718 31.823 -0.026 0.000 1.081 90 V HN -0.011 nan 8.190 nan 0.000 0.474 91 R N 2.007 122.478 120.500 -0.049 0.000 2.641 91 R HA 0.404 4.745 4.340 0.002 0.000 0.269 91 R C -2.441 173.848 176.300 -0.019 0.000 1.074 91 R CA -2.369 53.711 56.100 -0.034 0.000 1.133 91 R CB -0.683 29.601 30.300 -0.027 0.000 1.029 91 R HN 0.585 nan 8.270 nan 0.000 0.488 92 P HA 0.026 nan 4.420 nan 0.000 0.266 92 P C 0.587 177.899 177.300 0.020 0.000 1.195 92 P CA 0.844 63.943 63.100 -0.002 0.000 0.768 92 P CB 0.447 32.147 31.700 -0.001 0.000 0.838 93 G N 1.167 109.992 108.800 0.041 0.000 2.176 93 G HA2 -0.231 3.730 3.960 0.002 0.000 0.253 93 G HA3 -0.231 3.730 3.960 0.002 0.000 0.253 93 G C 0.334 175.295 174.900 0.101 0.000 0.979 93 G CA 0.151 45.328 45.100 0.127 0.000 0.641 93 G HN 0.608 nan 8.290 nan 0.000 0.530 94 T N 1.192 115.757 114.554 0.020 0.000 2.940 94 T HA 0.439 4.790 4.350 0.002 0.000 0.309 94 T C 0.887 175.567 174.700 -0.033 0.000 1.056 94 T CA 0.334 62.422 62.100 -0.020 0.000 1.137 94 T CB 1.118 69.980 68.868 -0.010 0.000 0.976 94 T HN 0.319 nan 8.240 nan 0.000 0.547 95 I N 3.215 123.736 120.570 -0.082 0.000 2.301 95 I HA 0.206 4.377 4.170 0.002 0.000 0.292 95 I C -0.116 176.006 176.117 0.008 0.000 1.046 95 I CA -0.646 60.618 61.300 -0.059 0.000 1.282 95 I CB 0.941 38.831 38.000 -0.184 0.000 1.409 95 I HN 0.270 nan 8.210 nan 0.000 0.484 96 V N 8.062 128.022 119.914 0.077 0.000 2.368 96 V HA 0.245 4.366 4.120 0.002 0.000 0.266 96 V C 0.071 176.313 176.094 0.247 0.000 1.045 96 V CA -0.355 62.046 62.300 0.168 0.000 0.899 96 V CB 1.303 33.266 31.823 0.233 0.000 1.006 96 V HN 0.516 nan 8.190 nan 0.000 0.470 97 L N 6.917 128.244 121.223 0.173 0.000 2.280 97 L HA 0.609 4.950 4.340 0.002 0.000 0.287 97 L C -0.760 176.219 176.870 0.181 0.000 1.023 97 L CA -0.465 54.493 54.840 0.197 0.000 0.819 97 L CB 1.278 43.381 42.059 0.074 0.000 1.212 97 L HN 0.528 nan 8.230 nan 0.000 0.420 98 I N 5.057 125.759 120.570 0.220 0.000 2.437 98 I HA 0.205 4.376 4.170 0.002 0.000 0.298 98 I C 0.601 176.857 176.117 0.231 0.000 0.984 98 I CA -0.164 61.245 61.300 0.181 0.000 1.214 98 I CB 1.586 39.662 38.000 0.127 0.000 1.365 98 I HN 0.528 nan 8.210 nan 0.000 0.469 99 L N 3.638 125.008 121.223 0.244 0.000 2.700 99 L HA 0.389 4.731 4.340 0.002 0.000 0.234 99 L C -0.309 176.809 176.870 0.414 0.000 1.156 99 L CA 0.235 55.297 54.840 0.371 0.000 0.946 99 L CB -0.250 42.029 42.059 0.367 0.000 1.216 99 L HN 0.630 nan 8.230 nan 0.000 0.493 100 D N -0.745 119.813 120.400 0.264 0.000 2.836 100 D HA 0.266 4.907 4.640 0.002 0.000 0.215 100 D C -0.010 176.326 176.300 0.061 0.000 1.255 100 D CA -0.201 53.889 54.000 0.151 0.000 0.822 100 D CB 2.138 43.019 40.800 0.135 0.000 1.656 100 D HN -0.091 nan 8.370 nan 0.000 0.511 101 A N 2.260 125.071 122.820 -0.015 0.000 2.208 101 A HA 0.356 4.677 4.320 0.002 0.000 0.209 101 A C 1.832 179.437 177.584 0.035 0.000 1.161 101 A CA 1.409 53.444 52.037 -0.003 0.000 0.782 101 A CB -0.206 18.758 19.000 -0.060 0.000 0.816 101 A HN 0.577 nan 8.150 nan 0.000 0.477 102 A N 0.509 123.345 122.820 0.027 0.000 1.851 102 A HA 0.101 4.422 4.320 0.002 0.000 0.216 102 A C 2.517 180.133 177.584 0.053 0.000 1.195 102 A CA 2.097 54.166 52.037 0.052 0.000 0.622 102 A CB -1.174 17.847 19.000 0.035 0.000 0.831 102 A HN 1.035 nan 8.150 nan 0.000 0.444 103 A N -0.018 122.819 122.820 0.028 0.000 1.883 103 A HA -0.033 4.288 4.320 0.002 0.000 0.217 103 A C 0.335 177.906 177.584 -0.022 0.000 1.186 103 A CA 1.932 53.969 52.037 0.001 0.000 0.624 103 A CB -1.775 17.221 19.000 -0.007 0.000 0.822 103 A HN 0.440 nan 8.150 nan 0.000 0.444 104 P HA -0.196 nan 4.420 nan 0.000 0.214 104 P C 1.409 178.735 177.300 0.042 0.000 1.163 104 P CA 1.393 64.471 63.100 -0.038 0.000 0.889 104 P CB -0.185 31.508 31.700 -0.012 0.000 0.790 105 Y N 0.196 120.468 120.300 -0.047 0.000 2.352 105 Y HA -0.025 4.526 4.550 0.002 0.000 0.292 105 Y C 2.258 178.142 175.900 -0.027 0.000 1.136 105 Y CA 0.818 58.899 58.100 -0.032 0.000 1.227 105 Y CB -1.054 37.390 38.460 -0.027 0.000 0.991 105 Y HN -0.150 nan 8.280 nan 0.000 0.545 106 A N -0.439 122.353 122.820 -0.047 0.000 2.067 106 A HA 0.160 4.481 4.320 0.002 0.000 0.219 106 A C 1.989 179.500 177.584 -0.121 0.000 1.158 106 A CA 1.269 53.245 52.037 -0.101 0.000 0.661 106 A CB -1.285 17.694 19.000 -0.034 0.000 0.801 106 A HN 0.891 nan 8.150 nan 0.000 0.452 107 G N -1.330 107.409 108.800 -0.101 0.000 2.142 107 G HA2 -0.077 3.884 3.960 0.002 0.000 0.225 107 G HA3 -0.077 3.884 3.960 0.002 0.000 0.225 107 G C 0.329 175.195 174.900 -0.057 0.000 1.015 107 G CA 0.678 45.728 45.100 -0.084 0.000 0.716 107 G HN 1.709 nan 8.290 nan 0.000 0.508 111 E N 2.142 122.419 120.200 0.128 0.000 2.166 111 E HA 0.313 4.664 4.350 0.002 0.000 0.279 111 E C -0.407 176.252 176.600 0.098 0.000 1.095 111 E CA -0.220 56.251 56.400 0.119 0.000 0.888 111 E CB 0.531 30.275 29.700 0.073 0.000 1.041 111 E HN 0.355 nan 8.360 nan 0.000 0.414 112 R N 3.814 124.371 120.500 0.095 0.000 2.772 112 R HA 0.263 4.604 4.340 0.002 0.000 0.288 112 R C -0.175 176.119 176.300 -0.010 0.000 1.365 112 R CA 0.006 56.122 56.100 0.026 0.000 1.023 112 R CB 0.703 31.003 30.300 0.001 0.000 1.261 112 R HN 0.565 nan 8.270 nan 0.000 0.422 113 A N 2.737 125.560 122.820 0.005 0.000 2.015 113 A HA -0.141 4.180 4.320 0.002 0.000 0.219 113 A C 1.134 178.706 177.584 -0.020 0.000 1.163 113 A CA 1.644 53.683 52.037 0.003 0.000 0.646 113 A CB -0.112 18.895 19.000 0.013 0.000 0.806 113 A HN 0.837 nan 8.150 nan 0.000 0.448 114 D N -0.326 120.058 120.400 -0.027 0.000 2.336 114 D HA 0.208 4.849 4.640 0.002 0.000 0.228 114 D C 0.299 176.579 176.300 -0.034 0.000 1.120 114 D CA -0.161 53.824 54.000 -0.024 0.000 0.839 114 D CB -0.502 40.289 40.800 -0.014 0.000 0.932 114 D HN 0.480 nan 8.370 nan 0.000 0.509 115 I N -3.201 117.321 120.570 -0.080 0.000 3.067 115 I HA 0.601 4.772 4.170 0.002 0.000 0.312 115 I C -0.425 175.613 176.117 -0.131 0.000 1.073 115 I CA -0.900 60.336 61.300 -0.107 0.000 1.016 115 I CB 1.862 39.758 38.000 -0.173 0.000 1.227 115 I HN -0.336 nan 8.210 nan 0.000 0.456 116 T N 2.088 116.601 114.554 -0.069 0.000 2.824 116 T HA 0.555 4.906 4.350 0.002 0.000 0.280 116 T C -1.312 173.373 174.700 -0.025 0.000 0.995 116 T CA 0.038 62.163 62.100 0.040 0.000 1.009 116 T CB 0.459 69.505 68.868 0.296 0.000 0.955 116 T HN 0.354 nan 8.240 nan 0.000 0.452 117 Y N 2.132 122.537 120.300 0.175 0.000 2.328 117 Y HA 0.622 5.173 4.550 0.002 0.000 0.337 117 Y C -0.567 175.468 175.900 0.226 0.000 0.966 117 Y CA -1.625 56.577 58.100 0.170 0.000 1.136 117 Y CB 1.116 39.649 38.460 0.121 0.000 1.170 117 Y HN 0.607 nan 8.280 nan 0.000 0.470 118 F N 4.769 124.868 119.950 0.248 0.000 2.529 118 F HA 0.726 5.254 4.527 0.002 0.000 0.320 118 F C -1.230 174.662 175.800 0.154 0.000 1.118 118 F CA -1.253 56.848 58.000 0.170 0.000 0.915 118 F CB 0.890 39.945 39.000 0.092 0.000 1.161 118 F HN 0.306 nan 8.300 nan 0.000 0.445 119 I N 5.069 125.529 120.570 -0.182 0.000 2.404 119 I HA 0.686 4.857 4.170 0.002 0.000 0.293 119 I C 0.162 176.277 176.117 -0.004 0.000 0.992 119 I CA -0.742 60.558 61.300 0.001 0.000 1.149 119 I CB 1.730 39.723 38.000 -0.013 0.000 1.315 119 I HN 0.732 nan 8.210 nan 0.000 0.446 120 G N 2.985 111.970 108.800 0.309 0.000 2.563 120 G HA2 0.683 4.644 3.960 0.002 0.000 0.302 120 G HA3 0.683 4.644 3.960 0.002 0.000 0.302 120 G C -2.053 173.170 174.900 0.539 0.000 1.301 120 G CA -0.395 44.996 45.100 0.484 0.000 0.965 120 G HN 0.650 nan 8.290 nan 0.000 0.480 121 H N 0.661 119.825 119.070 0.157 0.000 3.086 121 H HA 0.533 5.090 4.556 0.002 0.000 0.353 121 H C -2.669 172.329 175.328 -0.550 0.000 1.134 121 H CA -0.920 54.985 56.048 -0.237 0.000 1.248 121 H CB 3.413 33.108 29.762 -0.111 0.000 1.878 121 H HN 0.397 nan 8.280 nan 0.000 0.527 122 P HA 0.104 nan 4.420 nan 0.000 0.277 122 P C 0.183 177.078 177.300 -0.675 0.000 1.240 122 P CA -0.294 62.199 63.100 -1.012 0.000 0.798 122 P CB 1.376 32.270 31.700 -1.342 0.000 0.979 123 C N -0.339 118.717 119.300 -0.406 0.000 2.495 123 C HA 0.053 4.514 4.460 0.002 0.000 0.275 123 C C 0.639 175.464 174.990 -0.275 0.000 1.392 123 C CA 0.607 59.481 59.018 -0.240 0.000 1.766 123 C CB -1.711 25.998 27.740 -0.052 0.000 1.933 123 C HN 0.617 nan 8.230 nan 0.000 0.519 124 H N -2.138 116.854 119.070 -0.129 0.000 4.850 124 H HA -0.096 4.461 4.556 0.002 0.000 0.264 124 H C -2.861 172.425 175.328 -0.070 0.000 0.536 124 H CA -0.043 55.934 56.048 -0.118 0.000 0.699 124 H CB -1.664 28.015 29.762 -0.137 0.000 0.876 124 H HN 0.110 nan 8.280 nan 0.000 0.309 125 P HA 0.073 nan 4.420 nan 0.000 0.266 125 P C -2.156 175.154 177.300 0.016 0.000 1.195 125 P CA -0.671 62.444 63.100 0.025 0.000 0.768 125 P CB 0.215 31.911 31.700 -0.008 0.000 0.838 126 P HA 0.045 nan 4.420 nan 0.000 0.276 126 P C 0.799 178.063 177.300 -0.061 0.000 1.230 126 P CA -0.352 62.751 63.100 0.005 0.000 0.776 126 P CB 0.809 32.552 31.700 0.071 0.000 0.888 127 L N 3.764 124.891 121.223 -0.159 0.000 2.034 127 L HA -0.140 4.201 4.340 0.002 0.000 0.217 127 L C 0.510 177.073 176.870 -0.512 0.000 1.077 127 L CA 1.941 56.557 54.840 -0.372 0.000 0.769 127 L CB -0.930 40.791 42.059 -0.564 0.000 0.890 127 L HN 0.247 nan 8.230 nan 0.000 0.435 128 F N 0.245 120.050 119.950 -0.241 0.000 2.404 128 F HA 0.408 4.935 4.527 0.001 0.000 0.354 128 F C 0.282 176.022 175.800 -0.101 0.000 1.122 128 F CA -0.690 57.154 58.000 -0.259 0.000 1.080 128 F CB 0.524 39.156 39.000 -0.613 0.000 1.131 128 F HN 0.245 nan 8.300 nan 0.000 0.471 129 N N -0.372 118.379 118.700 0.086 0.000 2.934 129 N HA 0.374 5.115 4.740 0.002 0.000 0.253 129 N C -1.313 174.231 175.510 0.057 0.000 1.466 129 N CA -0.940 52.154 53.050 0.073 0.000 0.858 129 N CB 1.200 39.705 38.487 0.028 0.000 1.459 129 N HN 0.294 nan 8.380 nan 0.000 0.532 130 D N -1.742 118.686 120.400 0.048 0.000 2.593 130 D HA 0.097 4.738 4.640 0.002 0.000 0.241 130 D C -0.759 175.551 176.300 0.017 0.000 1.257 130 D CA -0.246 53.775 54.000 0.035 0.000 0.828 130 D CB -0.139 40.686 40.800 0.041 0.000 1.049 130 D HN 0.446 nan 8.370 nan 0.000 0.490 131 E N 0.433 120.636 120.200 0.005 0.000 2.502 131 E HA 0.020 4.371 4.350 0.002 0.000 0.261 131 E C 1.075 177.668 176.600 -0.011 0.000 0.974 131 E CA 0.606 57.001 56.400 -0.009 0.000 0.936 131 E CB 1.197 30.879 29.700 -0.029 0.000 0.926 131 E HN 0.440 nan 8.360 nan 0.000 0.459 132 T N -1.742 112.806 114.554 -0.009 0.000 3.000 132 T HA -0.050 4.301 4.350 0.002 0.000 0.248 132 T C 0.523 175.215 174.700 -0.014 0.000 1.034 132 T CA -0.292 61.803 62.100 -0.008 0.000 1.060 132 T CB 0.249 69.115 68.868 -0.002 0.000 0.983 132 T HN 0.243 nan 8.240 nan 0.000 0.482 133 D N 3.395 123.785 120.400 -0.017 0.000 2.401 133 D HA 0.193 4.834 4.640 0.002 0.000 0.254 133 D C -1.651 174.631 176.300 -0.030 0.000 1.192 133 D CA -2.275 51.713 54.000 -0.019 0.000 0.885 133 D CB 1.596 42.385 40.800 -0.018 0.000 1.147 133 D HN 0.013 nan 8.370 nan 0.000 0.478 134 P HA -0.107 nan 4.420 nan 0.000 0.218 134 P C 0.888 178.160 177.300 -0.048 0.000 1.148 134 P CA 1.514 64.595 63.100 -0.033 0.000 0.822 134 P CB 0.136 31.824 31.700 -0.020 0.000 0.784 135 A N -0.294 122.502 122.820 -0.040 0.000 2.015 135 A HA -0.037 4.284 4.320 0.002 0.000 0.219 135 A C 2.228 179.769 177.584 -0.072 0.000 1.163 135 A CA 1.836 53.846 52.037 -0.046 0.000 0.646 135 A CB -1.348 17.635 19.000 -0.027 0.000 0.806 135 A HN 0.214 nan 8.150 nan 0.000 0.448 136 A N -0.324 122.455 122.820 -0.069 0.000 1.975 136 A HA 0.008 4.329 4.320 0.002 0.000 0.215 136 A C 2.154 179.654 177.584 -0.140 0.000 1.170 136 A CA 0.901 52.888 52.037 -0.083 0.000 0.656 136 A CB -0.320 18.650 19.000 -0.049 0.000 0.821 136 A HN 0.499 nan 8.150 nan 0.000 0.449 137 R N -0.125 120.299 120.500 -0.128 0.000 2.152 137 R HA -0.080 4.261 4.340 0.002 0.000 0.232 137 R C 1.526 177.644 176.300 -0.304 0.000 1.117 137 R CA 1.664 57.670 56.100 -0.157 0.000 0.981 137 R CB -0.406 29.843 30.300 -0.085 0.000 0.870 137 R HN 0.662 nan 8.270 nan 0.000 0.451 138 T N -2.397 111.967 114.554 -0.317 0.000 3.145 138 T HA 0.036 4.387 4.350 0.002 0.000 0.255 138 T C -0.049 174.269 174.700 -0.637 0.000 1.039 138 T CA -0.420 61.391 62.100 -0.481 0.000 0.928 138 T CB 0.203 68.988 68.868 -0.137 0.000 1.029 138 T HN -0.119 nan 8.240 nan 0.000 0.554 139 D N 0.890 120.983 120.400 -0.513 0.000 2.441 139 D HA 0.198 4.839 4.640 0.002 0.000 0.221 139 D C -0.092 175.986 176.300 -0.369 0.000 1.156 139 D CA -0.898 52.926 54.000 -0.295 0.000 0.896 139 D CB 0.144 40.867 40.800 -0.128 0.000 1.028 139 D HN 0.292 nan 8.370 nan 0.000 0.509 140 Y N 1.426 121.725 120.300 -0.002 0.000 2.500 140 Y HA 0.105 4.656 4.550 0.001 0.000 0.270 140 Y C 1.905 177.641 175.900 -0.272 0.000 1.134 140 Y CA 0.328 58.343 58.100 -0.142 0.000 1.293 140 Y CB 0.197 38.533 38.460 -0.207 0.000 1.063 140 Y HN 0.597 nan 8.280 nan 0.000 0.534 141 H N -1.258 117.825 119.070 0.021 0.000 2.557 141 H HA 0.432 4.989 4.556 0.001 0.000 0.281 141 H C 1.177 176.604 175.328 0.164 0.000 0.990 141 H CA 1.067 57.136 56.048 0.035 0.000 1.278 141 H CB 0.871 30.638 29.762 0.010 0.000 1.451 141 H HN 0.277 nan 8.280 nan 0.000 0.516 142 G N -1.442 107.467 108.800 0.181 0.000 2.392 142 G HA2 0.187 4.148 3.960 0.002 0.000 0.677 142 G HA3 0.187 4.148 3.960 0.002 0.000 0.677 142 G C 0.467 175.436 174.900 0.116 0.000 1.334 142 G CA -0.167 44.998 45.100 0.110 0.000 0.961 142 G HN 0.601 nan 8.290 nan 0.000 0.616 143 G N -1.684 107.182 108.800 0.109 0.000 2.218 143 G HA2 -0.120 3.841 3.960 0.002 0.000 0.216 143 G HA3 -0.120 3.841 3.960 0.002 0.000 0.216 143 G C 1.043 175.981 174.900 0.063 0.000 0.994 143 G CA 0.819 45.986 45.100 0.110 0.000 0.637 143 G HN 1.523 nan 8.290 nan 0.000 0.505 144 I N 0.197 120.792 120.570 0.040 0.000 3.814 144 I HA 0.515 4.686 4.170 0.002 0.000 0.264 144 I C 1.629 177.749 176.117 0.004 0.000 1.145 144 I CA 0.321 61.630 61.300 0.014 0.000 1.375 144 I CB -0.101 37.896 38.000 -0.005 0.000 1.638 144 I HN 0.289 nan 8.210 nan 0.000 0.432 145 A N 1.932 124.747 122.820 -0.010 0.000 2.386 145 A HA 0.302 4.623 4.320 0.002 0.000 0.248 145 A C -0.073 177.517 177.584 0.010 0.000 1.082 145 A CA -0.070 51.958 52.037 -0.015 0.000 0.789 145 A CB 0.085 19.057 19.000 -0.048 0.000 1.025 145 A HN 0.185 nan 8.150 nan 0.000 0.490 146 K N 0.686 121.095 120.400 0.014 0.000 2.295 146 K HA 0.316 4.637 4.320 0.002 0.000 0.270 146 K C 0.120 176.737 176.600 0.029 0.000 1.011 146 K CA 0.197 56.500 56.287 0.027 0.000 0.953 146 K CB 0.446 32.964 32.500 0.029 0.000 0.956 146 K HN 0.855 nan 8.250 nan 0.000 0.477 147 Q N 0.263 120.084 119.800 0.035 0.000 2.534 147 Q HA 0.659 5.000 4.340 0.002 0.000 0.290 147 Q C -1.723 174.297 176.000 0.034 0.000 0.991 147 Q CA -1.185 54.634 55.803 0.026 0.000 0.783 147 Q CB 1.581 30.316 28.738 -0.006 0.000 1.470 147 Q HN 0.545 nan 8.270 nan 0.000 0.406 148 A N 1.491 124.336 122.820 0.042 0.000 2.252 148 A HA 0.875 5.196 4.320 0.002 0.000 0.305 148 A C -0.174 177.435 177.584 0.042 0.000 1.097 148 A CA -0.712 51.362 52.037 0.063 0.000 0.849 148 A CB 0.534 19.631 19.000 0.162 0.000 1.142 148 A HN 0.813 nan 8.150 nan 0.000 0.499 149 I N -1.912 118.709 120.570 0.086 0.000 3.074 149 I HA 0.823 4.994 4.170 0.002 0.000 0.310 149 I C -0.915 175.316 176.117 0.190 0.000 1.153 149 I CA -1.222 60.128 61.300 0.084 0.000 0.993 149 I CB 2.222 40.319 38.000 0.162 0.000 1.237 149 I HN 0.596 nan 8.210 nan 0.000 0.443 150 V N 0.732 120.749 119.914 0.171 0.000 2.604 150 V HA 0.807 4.928 4.120 0.002 0.000 0.305 150 V C -0.575 175.642 176.094 0.205 0.000 1.043 150 V CA -0.406 62.014 62.300 0.201 0.000 0.888 150 V CB 0.925 32.825 31.823 0.128 0.000 0.995 150 V HN 1.005 nan 8.190 nan 0.000 0.429 151 C N 3.216 122.640 119.300 0.205 0.000 2.797 151 C HA 0.993 5.454 4.460 0.002 0.000 0.306 151 C C 0.274 175.285 174.990 0.035 0.000 1.207 151 C CA -0.082 59.009 59.018 0.122 0.000 1.507 151 C CB 1.263 29.172 27.740 0.282 0.000 2.028 151 C HN 1.445 nan 8.230 nan 0.000 0.475 152 A N 2.039 124.702 122.820 -0.262 0.000 2.398 152 A HA 0.769 5.090 4.320 0.002 0.000 0.301 152 A C -0.996 176.366 177.584 -0.371 0.000 1.041 152 A CA -0.304 51.621 52.037 -0.187 0.000 0.711 152 A CB 0.925 19.863 19.000 -0.103 0.000 1.240 152 A HN 0.858 nan 8.150 nan 0.000 0.420 156 G N 2.113 110.971 108.800 0.097 0.000 2.381 156 G HA2 0.059 4.020 3.960 0.002 0.000 0.672 156 G HA3 0.059 4.020 3.960 0.002 0.000 0.672 156 G C -3.065 171.839 174.900 0.008 0.000 1.324 156 G CA -0.475 44.660 45.100 0.059 0.000 0.975 156 G HN 0.515 nan 8.290 nan 0.000 0.593 157 P HA 0.299 nan 4.420 nan 0.000 0.271 157 P C 0.631 177.896 177.300 -0.057 0.000 1.218 157 P CA -0.056 62.953 63.100 -0.152 0.000 0.780 157 P CB 1.483 32.987 31.700 -0.328 0.000 0.901 158 E N 2.223 122.428 120.200 0.007 0.000 2.130 158 E HA -0.251 4.100 4.350 0.002 0.000 0.196 158 E C 1.292 177.977 176.600 0.141 0.000 0.998 158 E CA 1.845 58.296 56.400 0.085 0.000 0.806 158 E CB -0.438 29.296 29.700 0.057 0.000 0.738 158 E HN 0.451 nan 8.360 nan 0.000 0.459 159 E N -0.941 119.307 120.200 0.081 0.000 2.333 159 E HA -0.137 4.214 4.350 0.002 0.000 0.198 159 E C 1.626 178.376 176.600 0.249 0.000 1.007 159 E CA 1.111 57.592 56.400 0.135 0.000 0.845 159 E CB -0.221 29.533 29.700 0.091 0.000 0.766 159 E HN 0.582 nan 8.360 nan 0.000 0.507 160 H N -1.627 117.507 119.070 0.105 0.000 2.524 160 H HA -0.083 4.474 4.556 0.002 0.000 0.282 160 H C 1.388 176.777 175.328 0.102 0.000 1.016 160 H CA 0.505 56.596 56.048 0.073 0.000 1.270 160 H CB 0.125 29.937 29.762 0.083 0.000 1.394 160 H HN 0.228 nan 8.280 nan 0.000 0.568 161 Y N 1.688 122.155 120.300 0.279 0.000 2.097 161 Y HA -0.283 4.268 4.550 0.002 0.000 0.282 161 Y C 2.610 178.633 175.900 0.205 0.000 1.152 161 Y CA 1.432 59.746 58.100 0.355 0.000 1.136 161 Y CB -0.472 38.152 38.460 0.272 0.000 0.975 161 Y HN 0.125 nan 8.280 nan 0.000 0.498 162 A N 0.347 123.239 122.820 0.120 0.000 1.940 162 A HA -0.182 4.139 4.320 0.002 0.000 0.219 162 A C 2.282 179.768 177.584 -0.164 0.000 1.176 162 A CA 2.010 54.044 52.037 -0.004 0.000 0.631 162 A CB -1.166 17.893 19.000 0.098 0.000 0.814 162 A HN 0.620 nan 8.150 nan 0.000 0.446 163 I N -0.536 119.933 120.570 -0.169 0.000 2.163 163 I HA -0.181 3.990 4.170 0.002 0.000 0.240 163 I C 2.776 178.603 176.117 -0.484 0.000 1.081 163 I CA 1.196 62.346 61.300 -0.251 0.000 1.353 163 I CB -0.804 37.064 38.000 -0.221 0.000 1.054 163 I HN 0.378 nan 8.210 nan 0.000 0.407 164 G N 0.512 108.824 108.800 -0.812 0.000 2.440 164 G HA2 -0.264 3.697 3.960 0.002 0.000 0.218 164 G HA3 -0.264 3.697 3.960 0.002 0.000 0.218 164 G C 1.853 176.058 174.900 -1.158 0.000 1.154 164 G CA 0.910 45.069 45.100 -1.569 0.000 0.767 164 G HN 0.500 nan 8.290 nan 0.000 0.552 165 A N 0.900 123.256 122.820 -0.774 0.000 1.902 165 A HA -0.077 4.244 4.320 0.002 0.000 0.217 165 A C 2.044 179.507 177.584 -0.202 0.000 1.181 165 A CA 2.218 54.073 52.037 -0.304 0.000 0.623 165 A CB -0.573 18.244 19.000 -0.305 0.000 0.818 165 A HN 0.428 nan 8.150 nan 0.000 0.443 166 D N -0.448 119.815 120.400 -0.228 0.000 2.117 166 D HA -0.146 4.495 4.640 0.002 0.000 0.197 166 D C 1.702 177.890 176.300 -0.186 0.000 0.987 166 D CA 1.326 55.245 54.000 -0.134 0.000 0.829 166 D CB -0.087 40.667 40.800 -0.077 0.000 0.961 166 D HN 0.273 nan 8.370 nan 0.000 0.460 167 I N 0.617 120.983 120.570 -0.340 0.000 2.226 167 I HA -0.232 3.939 4.170 0.002 0.000 0.245 167 I C 2.487 178.378 176.117 -0.376 0.000 1.100 167 I CA 0.627 61.673 61.300 -0.423 0.000 1.374 167 I CB -1.426 36.273 38.000 -0.501 0.000 1.057 167 I HN 0.306 nan 8.210 nan 0.000 0.413 168 C N 0.580 119.677 119.300 -0.338 0.000 2.440 168 C HA -0.122 4.339 4.460 0.002 0.000 0.278 168 C C 2.659 177.559 174.990 -0.150 0.000 1.295 168 C CA 0.427 59.231 59.018 -0.357 0.000 1.738 168 C CB -0.995 26.726 27.740 -0.033 0.000 1.987 168 C HN 0.508 nan 8.230 nan 0.000 0.492 169 E N 0.014 120.188 120.200 -0.044 0.000 2.153 169 E HA -0.111 4.240 4.350 0.002 0.000 0.194 169 E C 0.991 177.589 176.600 -0.003 0.000 0.988 169 E CA 0.851 57.269 56.400 0.031 0.000 0.811 169 E CB -0.059 29.655 29.700 0.023 0.000 0.746 169 E HN 0.615 nan 8.360 nan 0.000 0.466 173 S N 2.830 118.629 115.700 0.164 0.000 2.563 173 S HA 0.356 4.827 4.470 0.002 0.000 0.284 173 S C -1.789 172.865 174.600 0.090 0.000 1.331 173 S CA -0.414 57.847 58.200 0.101 0.000 1.047 173 S CB 1.182 64.413 63.200 0.053 0.000 0.859 173 S HN -0.038 nan 8.310 nan 0.000 0.514 174 P HA 0.341 nan 4.420 nan 0.000 0.287 174 P C -1.019 176.320 177.300 0.066 0.000 1.281 174 P CA -0.563 62.570 63.100 0.055 0.000 0.781 174 P CB 1.080 32.802 31.700 0.036 0.000 0.903 175 V N 3.866 123.822 119.914 0.069 0.000 2.435 175 V HA 0.201 4.322 4.120 0.002 0.000 0.290 175 V C 1.798 177.917 176.094 0.042 0.000 1.030 175 V CA -0.017 62.325 62.300 0.070 0.000 0.881 175 V CB 1.237 33.119 31.823 0.099 0.000 0.983 175 V HN 0.684 nan 8.190 nan 0.000 0.445 176 T N 2.704 117.277 114.554 0.032 0.000 2.866 176 T HA 0.205 4.556 4.350 0.002 0.000 0.250 176 T C 0.769 175.464 174.700 -0.009 0.000 1.033 176 T CA 0.280 62.392 62.100 0.019 0.000 1.145 176 T CB 0.185 69.071 68.868 0.029 0.000 0.866 176 T HN 0.503 nan 8.240 nan 0.000 0.434 177 R N 0.721 121.193 120.500 -0.046 0.000 2.628 177 R HA 0.594 4.935 4.340 0.002 0.000 0.288 177 R C -1.438 174.725 176.300 -0.228 0.000 0.980 177 R CA -0.516 55.481 56.100 -0.172 0.000 0.891 177 R CB 2.204 32.327 30.300 -0.295 0.000 1.188 177 R HN 0.107 nan 8.270 nan 0.000 0.450 178 T N 2.930 117.367 114.554 -0.194 0.000 2.842 178 T HA 0.277 4.628 4.350 0.002 0.000 0.308 178 T C -0.688 173.969 174.700 -0.072 0.000 1.041 178 T CA -0.710 61.357 62.100 -0.055 0.000 0.964 178 T CB 0.309 69.232 68.868 0.091 0.000 0.972 178 T HN 0.344 nan 8.240 nan 0.000 0.460 179 H N 2.812 121.967 119.070 0.142 0.000 2.652 179 H HA 0.284 4.841 4.556 0.002 0.000 0.298 179 H C 0.409 175.819 175.328 0.137 0.000 1.076 179 H CA -0.407 55.709 56.048 0.114 0.000 1.360 179 H CB 1.025 30.831 29.762 0.073 0.000 1.421 179 H HN 0.401 nan 8.280 nan 0.000 0.464 180 R N 3.112 123.737 120.500 0.210 0.000 2.265 180 R HA 0.357 4.698 4.340 0.002 0.000 0.314 180 R C -0.434 175.890 176.300 0.040 0.000 1.053 180 R CA -0.456 55.702 56.100 0.097 0.000 0.931 180 R CB 0.327 30.501 30.300 -0.211 0.000 1.024 180 R HN 0.484 nan 8.270 nan 0.000 0.457 181 V N 0.148 120.080 119.914 0.031 0.000 3.167 181 V HA 0.615 4.736 4.120 0.002 0.000 0.310 181 V C 0.021 176.099 176.094 -0.026 0.000 1.207 181 V CA -0.805 61.493 62.300 -0.004 0.000 1.059 181 V CB 1.605 33.428 31.823 -0.001 0.000 1.079 181 V HN 0.887 nan 8.190 nan 0.000 0.446 182 T N -2.090 112.445 114.554 -0.033 0.000 2.816 182 T HA 0.287 4.638 4.350 0.002 0.000 0.282 182 T C 1.113 175.787 174.700 -0.043 0.000 0.993 182 T CA 0.620 62.703 62.100 -0.029 0.000 0.994 182 T CB 0.874 69.730 68.868 -0.020 0.000 1.025 182 T HN 0.889 nan 8.240 nan 0.000 0.529 183 T N 0.300 114.841 114.554 -0.022 0.000 2.684 183 T HA -0.146 4.205 4.350 0.002 0.000 0.267 183 T C 1.721 176.347 174.700 -0.124 0.000 1.036 183 T CA 1.855 63.940 62.100 -0.024 0.000 1.148 183 T CB -0.458 68.444 68.868 0.057 0.000 0.863 183 T HN 0.859 nan 8.240 nan 0.000 0.436 184 E N 0.849 120.970 120.200 -0.132 0.000 2.077 184 E HA -0.202 4.149 4.350 0.002 0.000 0.193 184 E C 2.285 178.675 176.600 -0.351 0.000 0.989 184 E CA 1.087 57.258 56.400 -0.382 0.000 0.800 184 E CB -0.084 29.547 29.700 -0.115 0.000 0.746 184 E HN 0.558 nan 8.360 nan 0.000 0.452 185 Q N 0.373 120.067 119.800 -0.176 0.000 2.124 185 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 185 Q C 2.403 178.319 176.000 -0.140 0.000 0.977 185 Q CA 1.235 56.960 55.803 -0.131 0.000 0.850 185 Q CB -0.074 28.620 28.738 -0.073 0.000 0.901 185 Q HN 0.375 nan 8.270 nan 0.000 0.429 186 L N -0.072 121.068 121.223 -0.139 0.000 2.093 186 L HA -0.156 4.185 4.340 0.002 0.000 0.208 186 L C 2.247 179.015 176.870 -0.171 0.000 1.085 186 L CA 0.973 55.743 54.840 -0.117 0.000 0.755 186 L CB -0.279 41.733 42.059 -0.079 0.000 0.904 186 L HN 0.213 nan 8.230 nan 0.000 0.435 187 A N 0.020 122.680 122.820 -0.266 0.000 1.930 187 A HA -0.189 4.132 4.320 0.002 0.000 0.217 187 A C 2.094 179.536 177.584 -0.238 0.000 1.175 187 A CA 1.489 53.343 52.037 -0.305 0.000 0.627 187 A CB -0.680 17.939 19.000 -0.634 0.000 0.815 187 A HN 0.461 nan 8.150 nan 0.000 0.443 188 I N -0.357 120.066 120.570 -0.245 0.000 2.208 188 I HA -0.275 3.896 4.170 0.002 0.000 0.245 188 I C 2.319 178.389 176.117 -0.078 0.000 1.097 188 I CA 1.152 62.371 61.300 -0.134 0.000 1.363 188 I CB -0.300 37.632 38.000 -0.113 0.000 1.051 188 I HN 0.302 nan 8.210 nan 0.000 0.413 189 L N 0.132 121.303 121.223 -0.088 0.000 2.072 189 L HA -0.098 4.243 4.340 0.002 0.000 0.205 189 L C 0.400 177.226 176.870 -0.075 0.000 1.079 189 L CA 0.837 55.641 54.840 -0.060 0.000 0.752 189 L CB -0.265 41.758 42.059 -0.061 0.000 0.906 189 L HN 0.349 nan 8.230 nan 0.000 0.436 190 E N -1.715 118.409 120.200 -0.126 0.000 2.313 190 E HA 0.206 4.557 4.350 0.002 0.000 0.280 190 E C -2.437 174.078 176.600 -0.141 0.000 0.898 190 E CA -1.690 54.617 56.400 -0.156 0.000 0.803 190 E CB 1.163 30.679 29.700 -0.307 0.000 1.286 190 E HN -0.217 nan 8.360 nan 0.000 0.401 191 P HA 0.030 nan 4.420 nan 0.000 0.245 191 P C 1.043 178.335 177.300 -0.013 0.000 1.206 191 P CA 0.524 63.601 63.100 -0.038 0.000 0.781 191 P CB 0.490 32.187 31.700 -0.004 0.000 0.994 192 G N 1.737 110.526 108.800 -0.018 0.000 2.639 192 G HA2 -0.274 3.687 3.960 0.002 0.000 0.216 192 G HA3 -0.274 3.687 3.960 0.002 0.000 0.216 192 G C 1.373 176.298 174.900 0.041 0.000 1.267 192 G CA 0.850 45.958 45.100 0.013 0.000 0.801 192 G HN 0.248 nan 8.290 nan 0.000 0.592 193 L N 1.324 122.566 121.223 0.033 0.000 2.072 193 L HA 0.011 4.352 4.340 0.002 0.000 0.205 193 L C 3.260 180.161 176.870 0.051 0.000 1.079 193 L CA 2.531 57.407 54.840 0.060 0.000 0.752 193 L CB -0.498 41.592 42.059 0.050 0.000 0.906 193 L HN 0.405 nan 8.230 nan 0.000 0.436 194 S N -1.798 113.918 115.700 0.027 0.000 2.371 194 S HA -0.036 4.435 4.470 0.002 0.000 0.224 194 S C 0.915 175.535 174.600 0.032 0.000 1.029 194 S CA 0.381 58.600 58.200 0.031 0.000 0.978 194 S CB -0.417 62.801 63.200 0.030 0.000 0.833 194 S HN 0.553 nan 8.310 nan 0.000 0.466 201 F N 1.157 121.063 119.950 -0.072 0.000 2.186 201 F HA -0.089 4.439 4.527 0.002 0.000 0.299 201 F C 2.322 178.063 175.800 -0.098 0.000 1.090 201 F CA 1.203 59.150 58.000 -0.088 0.000 1.307 201 F CB -0.453 38.487 39.000 -0.099 0.000 1.019 201 F HN -0.274 nan 8.300 nan 0.000 0.489 202 V N -0.288 119.684 119.914 0.096 0.000 2.343 202 V HA -0.299 3.822 4.120 0.002 0.000 0.247 202 V C 2.301 178.351 176.094 -0.074 0.000 1.051 202 V CA 2.158 64.457 62.300 -0.002 0.000 1.036 202 V CB -0.615 31.186 31.823 -0.036 0.000 0.654 202 V HN 0.318 nan 8.190 nan 0.000 0.451 203 E N -0.135 119.988 120.200 -0.128 0.000 2.153 203 E HA -0.134 4.217 4.350 0.002 0.000 0.194 203 E C 1.183 177.543 176.600 -0.400 0.000 0.988 203 E CA 1.118 57.344 56.400 -0.291 0.000 0.811 203 E CB -0.047 29.475 29.700 -0.297 0.000 0.746 203 E HN 0.622 nan 8.360 nan 0.000 0.466 207 H N 0.791 119.861 119.070 -0.001 0.000 2.457 207 H HA 0.069 4.625 4.556 0.002 0.000 0.294 207 H C 2.173 177.505 175.328 0.006 0.000 1.064 207 H CA 1.176 57.222 56.048 -0.004 0.000 1.330 207 H CB 0.311 30.064 29.762 -0.015 0.000 1.395 207 H HN 0.539 nan 8.280 nan 0.000 0.541 208 A N 0.564 123.463 122.820 0.133 0.000 1.929 208 A HA -0.085 4.236 4.320 0.002 0.000 0.216 208 A C 2.542 180.176 177.584 0.083 0.000 1.176 208 A CA 0.908 53.002 52.037 0.094 0.000 0.628 208 A CB -0.592 18.452 19.000 0.073 0.000 0.816 208 A HN 0.185 nan 8.150 nan 0.000 0.444 209 V N 0.935 120.896 119.914 0.077 0.000 2.343 209 V HA -0.260 3.861 4.120 0.002 0.000 0.247 209 V C 2.120 178.251 176.094 0.062 0.000 1.051 209 V CA 2.345 64.685 62.300 0.067 0.000 1.036 209 V CB -0.795 31.064 31.823 0.059 0.000 0.654 209 V HN 0.512 nan 8.190 nan 0.000 0.451 210 D N -0.384 120.057 120.400 0.068 0.000 2.144 210 D HA -0.186 4.455 4.640 0.002 0.000 0.199 210 D C 2.158 178.467 176.300 0.017 0.000 0.984 210 D CA 1.414 55.437 54.000 0.038 0.000 0.834 210 D CB -0.157 40.662 40.800 0.031 0.000 0.955 210 D HN 0.516 nan 8.370 nan 0.000 0.465 211 E N 0.347 120.567 120.200 0.034 0.000 2.077 211 E HA -0.136 4.215 4.350 0.002 0.000 0.193 211 E C 1.974 178.614 176.600 0.066 0.000 0.989 211 E CA 0.942 57.354 56.400 0.021 0.000 0.800 211 E CB -0.316 29.426 29.700 0.070 0.000 0.746 211 E HN 0.191 nan 8.360 nan 0.000 0.452 212 C N -0.064 119.311 119.300 0.125 0.000 2.425 212 C HA 0.002 4.463 4.460 0.002 0.000 0.277 212 C C 2.737 177.790 174.990 0.105 0.000 1.280 212 C CA 1.003 60.125 59.018 0.173 0.000 1.744 212 C CB -1.171 26.621 27.740 0.086 0.000 1.989 212 C HN 0.620 nan 8.230 nan 0.000 0.491 213 A N 0.290 123.137 122.820 0.045 0.000 1.903 213 A HA -0.080 4.241 4.320 0.002 0.000 0.213 213 A C 1.740 179.313 177.584 -0.018 0.000 1.185 213 A CA 1.659 53.705 52.037 0.016 0.000 0.628 213 A CB -0.377 18.631 19.000 0.013 0.000 0.830 213 A HN 0.500 nan 8.150 nan 0.000 0.446 214 D N -1.224 119.148 120.400 -0.048 0.000 2.240 214 D HA -0.004 4.637 4.640 0.002 0.000 0.206 214 D C 2.053 178.264 176.300 -0.149 0.000 0.963 214 D CA 0.957 54.907 54.000 -0.083 0.000 0.863 214 D CB -0.086 40.664 40.800 -0.084 0.000 0.973 214 D HN 0.478 nan 8.370 nan 0.000 0.501 215 R N -0.962 119.385 120.500 -0.256 0.000 2.195 215 R HA 0.029 4.370 4.340 0.002 0.000 0.197 215 R C 0.834 176.779 176.300 -0.590 0.000 0.990 215 R CA 0.398 56.197 56.100 -0.501 0.000 1.048 215 R CB 0.302 30.109 30.300 -0.822 0.000 0.997 215 R HN 0.094 nan 8.270 nan 0.000 0.502 216 Y N -0.861 119.425 120.300 -0.023 0.000 2.481 216 Y HA 0.386 4.937 4.550 0.001 0.000 0.247 216 Y C 1.072 176.956 175.900 -0.026 0.000 1.151 216 Y CA 0.003 58.087 58.100 -0.026 0.000 1.238 216 Y CB 1.223 39.663 38.460 -0.032 0.000 1.179 216 Y HN 0.283 nan 8.280 nan 0.000 0.524 217 G N 1.186 110.022 108.800 0.060 0.000 2.160 217 G HA2 -0.315 3.646 3.960 0.002 0.000 0.251 217 G HA3 -0.315 3.646 3.960 0.002 0.000 0.251 217 G C 0.081 175.002 174.900 0.035 0.000 1.008 217 G CA 0.157 45.277 45.100 0.033 0.000 0.724 217 G HN 0.343 nan 8.290 nan 0.000 0.514 218 I N 1.173 121.772 120.570 0.047 0.000 2.441 218 I HA 0.178 4.349 4.170 0.002 0.000 0.287 218 I C 0.159 176.287 176.117 0.020 0.000 1.049 218 I CA -0.836 60.480 61.300 0.026 0.000 1.381 218 I CB 0.568 38.580 38.000 0.019 0.000 1.409 218 I HN -0.044 nan 8.210 nan 0.000 0.523 219 D N 5.497 125.905 120.400 0.015 0.000 2.533 219 D HA -0.066 4.575 4.640 0.002 0.000 0.236 219 D C 1.177 177.490 176.300 0.022 0.000 1.137 219 D CA 0.328 54.338 54.000 0.016 0.000 0.867 219 D CB 0.626 41.436 40.800 0.017 0.000 1.170 219 D HN 0.437 nan 8.370 nan 0.000 0.474 220 R N 2.066 122.579 120.500 0.021 0.000 2.105 220 R HA -0.229 4.112 4.340 0.002 0.000 0.239 220 R C 1.705 178.025 176.300 0.034 0.000 1.135 220 R CA 1.366 57.481 56.100 0.026 0.000 0.967 220 R CB 0.099 30.411 30.300 0.020 0.000 0.861 220 R HN 0.283 nan 8.270 nan 0.000 0.442 221 Q N -0.005 119.814 119.800 0.031 0.000 2.167 221 Q HA -0.045 4.296 4.340 0.002 0.000 0.202 221 Q C 1.707 177.739 176.000 0.054 0.000 0.970 221 Q CA 1.869 57.695 55.803 0.037 0.000 0.855 221 Q CB -0.153 28.603 28.738 0.031 0.000 0.911 221 Q HN 0.434 nan 8.270 nan 0.000 0.438 222 A N 0.033 122.885 122.820 0.053 0.000 1.873 222 A HA -0.003 4.318 4.320 0.002 0.000 0.215 222 A C 2.261 179.907 177.584 0.103 0.000 1.186 222 A CA 1.706 53.786 52.037 0.072 0.000 0.616 222 A CB -1.106 17.919 19.000 0.041 0.000 0.823 222 A HN 0.477 nan 8.150 nan 0.000 0.442 223 A N -0.604 122.257 122.820 0.069 0.000 1.902 223 A HA -0.006 4.315 4.320 0.002 0.000 0.217 223 A C 2.128 179.786 177.584 0.124 0.000 1.181 223 A CA 1.717 53.803 52.037 0.081 0.000 0.623 223 A CB -0.581 18.447 19.000 0.047 0.000 0.818 223 A HN 0.639 nan 8.150 nan 0.000 0.443 224 L N 0.106 121.383 121.223 0.090 0.000 2.027 224 L HA -0.135 4.206 4.340 0.002 0.000 0.206 224 L C 1.621 178.545 176.870 0.090 0.000 1.074 224 L CA 2.454 57.339 54.840 0.075 0.000 0.745 224 L CB -0.731 41.355 42.059 0.046 0.000 0.898 224 L HN 0.314 nan 8.230 nan 0.000 0.433 225 D N -0.816 119.645 120.400 0.102 0.000 2.123 225 D HA -0.186 4.455 4.640 0.002 0.000 0.196 225 D C 1.063 177.444 176.300 0.136 0.000 0.992 225 D CA 0.912 54.971 54.000 0.099 0.000 0.833 225 D CB -0.257 40.603 40.800 0.099 0.000 0.954 225 D HN 0.255 nan 8.370 nan 0.000 0.455 229 G N 0.649 109.430 108.800 -0.032 0.000 2.402 229 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 229 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 229 G C 1.282 176.067 174.900 -0.191 0.000 1.162 229 G CA 1.190 46.224 45.100 -0.110 0.000 0.777 229 G HN 0.396 nan 8.290 nan 0.000 0.539 230 H N -0.009 118.949 119.070 -0.186 0.000 2.423 230 H HA 0.160 4.717 4.556 0.002 0.000 0.297 230 H C 2.587 177.883 175.328 -0.053 0.000 1.075 230 H CA 0.736 56.697 56.048 -0.146 0.000 1.342 230 H CB -0.081 29.566 29.762 -0.191 0.000 1.395 230 H HN 0.234 nan 8.280 nan 0.000 0.530 231 L N -0.038 121.207 121.223 0.037 0.000 2.083 231 L HA -0.197 4.144 4.340 0.002 0.000 0.209 231 L C 2.316 179.209 176.870 0.038 0.000 1.083 231 L CA 1.166 56.017 54.840 0.019 0.000 0.752 231 L CB -0.334 41.714 42.059 -0.018 0.000 0.899 231 L HN 0.310 nan 8.230 nan 0.000 0.433 232 N N 0.063 118.767 118.700 0.007 0.000 2.025 232 N HA -0.198 4.543 4.740 0.002 0.000 0.194 232 N C 1.773 177.364 175.510 0.135 0.000 1.044 232 N CA 1.661 54.747 53.050 0.059 0.000 0.851 232 N CB -0.396 38.093 38.487 0.004 0.000 1.036 232 N HN 0.074 nan 8.380 nan 0.000 0.422 233 V N 0.712 120.643 119.914 0.028 0.000 2.427 233 V HA -0.120 4.002 4.120 0.002 0.000 0.248 233 V C 1.844 178.024 176.094 0.144 0.000 1.051 233 V CA 1.767 64.090 62.300 0.039 0.000 1.048 233 V CB -0.355 31.416 31.823 -0.085 0.000 0.666 233 V HN 0.367 nan 8.190 nan 0.000 0.456 234 E N -0.167 120.128 120.200 0.158 0.000 2.046 234 E HA -0.154 4.197 4.350 0.002 0.000 0.190 234 E C 2.153 178.974 176.600 0.368 0.000 0.982 234 E CA 1.658 58.213 56.400 0.258 0.000 0.800 234 E CB -0.181 29.558 29.700 0.066 0.000 0.756 234 E HN 0.592 nan 8.360 nan 0.000 0.449 235 I N 1.752 122.512 120.570 0.317 0.000 2.226 235 I HA -0.181 3.990 4.170 0.002 0.000 0.245 235 I C 1.621 178.067 176.117 0.547 0.000 1.100 235 I CA 0.205 61.796 61.300 0.485 0.000 1.374 235 I CB -0.423 37.802 38.000 0.375 0.000 1.057 235 I HN 0.006 nan 8.210 nan 0.000 0.413 239 F N 1.488 121.568 119.950 0.215 0.000 2.641 239 F HA 0.395 4.923 4.527 0.002 0.000 0.302 239 F C 1.675 177.437 175.800 -0.063 0.000 1.098 239 F CA 1.381 59.472 58.000 0.151 0.000 1.318 239 F CB 0.235 39.436 39.000 0.335 0.000 1.035 239 F HN -0.001 nan 8.300 nan 0.000 0.551 240 G N -0.517 108.289 108.800 0.010 0.000 2.137 240 G HA2 -0.368 3.593 3.960 0.002 0.000 0.237 240 G HA3 -0.368 3.593 3.960 0.002 0.000 0.237 240 G C 0.489 175.228 174.900 -0.267 0.000 1.002 240 G CA 0.203 45.210 45.100 -0.155 0.000 0.702 240 G HN 0.467 nan 8.290 nan 0.000 0.515 241 Y N 0.282 120.490 120.300 -0.154 0.000 2.510 241 Y HA 0.534 5.085 4.550 0.002 0.000 0.273 241 Y C 1.639 177.428 175.900 -0.184 0.000 1.119 241 Y CA 0.986 58.937 58.100 -0.247 0.000 1.286 241 Y CB 0.816 38.925 38.460 -0.585 0.000 1.061 241 Y HN 0.375 nan 8.280 nan 0.000 0.542 242 S N -0.937 114.755 115.700 -0.014 0.000 2.570 242 S HA 0.545 5.016 4.470 0.002 0.000 0.270 242 S C -2.908 171.658 174.600 -0.057 0.000 1.149 242 S CA -1.404 56.779 58.200 -0.028 0.000 0.837 242 S CB 0.907 64.101 63.200 -0.011 0.000 1.124 242 S HN -0.221 nan 8.310 nan 0.000 0.465 243 P HA 0.382 nan 4.420 nan 0.000 0.278 243 P C -0.827 176.410 177.300 -0.105 0.000 1.238 243 P CA -0.464 62.584 63.100 -0.086 0.000 0.794 243 P CB 0.423 32.083 31.700 -0.067 0.000 0.955 244 K N 0.570 120.872 120.400 -0.164 0.000 2.120 244 K HA 0.469 4.790 4.320 0.002 0.000 0.245 244 K C -0.120 176.404 176.600 -0.127 0.000 1.024 244 K CA -0.586 55.576 56.287 -0.208 0.000 0.906 244 K CB 0.463 32.751 32.500 -0.353 0.000 1.051 244 K HN 0.147 nan 8.250 nan 0.000 0.491 250 A N 0.396 123.246 122.820 0.050 0.000 1.917 250 A HA 0.185 4.506 4.320 0.002 0.000 0.219 250 A C 2.398 180.037 177.584 0.091 0.000 1.182 250 A CA 3.170 55.255 52.037 0.081 0.000 0.633 250 A CB -1.148 17.901 19.000 0.081 0.000 0.819 250 A HN 1.655 nan 8.150 nan 0.000 0.448 251 L N -1.057 120.208 121.223 0.069 0.000 2.027 251 L HA -0.044 4.297 4.340 0.002 0.000 0.206 251 L C 2.656 179.573 176.870 0.078 0.000 1.074 251 L CA 2.332 57.216 54.840 0.072 0.000 0.745 251 L CB -1.545 40.544 42.059 0.051 0.000 0.898 251 L HN 0.463 nan 8.230 nan 0.000 0.433 252 R N -0.463 120.074 120.500 0.062 0.000 2.081 252 R HA 0.015 4.356 4.340 0.002 0.000 0.235 252 R C 1.395 177.754 176.300 0.098 0.000 1.131 252 R CA 0.833 56.970 56.100 0.062 0.000 0.960 252 R CB -0.744 29.568 30.300 0.019 0.000 0.856 252 R HN 0.574 nan 8.270 nan 0.000 0.436 256 F N 2.085 122.053 119.950 0.031 0.000 2.146 256 F HA 0.310 4.838 4.527 0.001 0.000 0.298 256 F C 2.560 178.374 175.800 0.024 0.000 1.096 256 F CA 2.547 60.563 58.000 0.025 0.000 1.275 256 F CB -0.216 38.797 39.000 0.021 0.000 1.008 256 F HN 0.399 nan 8.300 nan 0.000 0.480 257 A N 0.305 123.147 122.820 0.037 0.000 1.872 257 A HA -0.149 4.172 4.320 0.002 0.000 0.214 257 A C 2.246 179.790 177.584 -0.067 0.000 1.187 257 A CA 1.641 53.639 52.037 -0.065 0.000 0.614 257 A CB -0.670 18.344 19.000 0.024 0.000 0.826 257 A HN 0.412 nan 8.150 nan 0.000 0.442 258 K N -0.491 119.903 120.400 -0.011 0.000 2.103 258 K HA -0.210 4.111 4.320 0.002 0.000 0.207 258 K C 1.751 178.352 176.600 0.002 0.000 1.048 258 K CA 1.612 57.906 56.287 0.010 0.000 0.930 258 K CB -0.254 32.273 32.500 0.044 0.000 0.716 258 K HN 0.566 nan 8.250 nan 0.000 0.444 259 D N 0.710 121.094 120.400 -0.027 0.000 2.221 259 D HA -0.136 4.505 4.640 0.002 0.000 0.204 259 D C 1.559 177.807 176.300 -0.085 0.000 0.982 259 D CA 0.982 54.958 54.000 -0.041 0.000 0.857 259 D CB 0.121 40.891 40.800 -0.050 0.000 0.934 259 D HN 0.167 nan 8.370 nan 0.000 0.475 260 I N -0.553 119.928 120.570 -0.147 0.000 2.585 260 I HA -0.089 4.082 4.170 0.002 0.000 0.254 260 I C 2.100 178.175 176.117 -0.071 0.000 1.129 260 I CA 0.684 61.897 61.300 -0.145 0.000 1.455 260 I CB 0.185 38.047 38.000 -0.230 0.000 1.111 260 I HN 0.094 nan 8.210 nan 0.000 0.433 261 V N -2.366 117.525 119.914 -0.038 0.000 3.455 261 V HA 0.258 4.379 4.120 0.002 0.000 0.250 261 V C 0.721 176.830 176.094 0.025 0.000 1.230 261 V CA -0.076 62.224 62.300 -0.001 0.000 1.105 261 V CB 0.245 32.093 31.823 0.042 0.000 0.850 261 V HN -0.035 nan 8.190 nan 0.000 0.461 262 V N 1.977 121.933 119.914 0.069 0.000 2.398 262 V HA 0.412 4.533 4.120 0.002 0.000 0.286 262 V C 0.123 176.296 176.094 0.131 0.000 1.026 262 V CA -0.957 61.416 62.300 0.121 0.000 0.868 262 V CB 1.311 33.227 31.823 0.155 0.000 0.982 262 V HN 0.336 nan 8.190 nan 0.000 0.443 263 K N 2.875 123.360 120.400 0.143 0.000 2.401 263 K HA 0.103 4.424 4.320 0.002 0.000 0.278 263 K C 0.774 177.517 176.600 0.240 0.000 1.018 263 K CA -0.118 56.256 56.287 0.145 0.000 0.981 263 K CB 1.007 33.570 32.500 0.105 0.000 0.933 263 K HN 0.633 nan 8.250 nan 0.000 0.477 264 E N 1.178 121.471 120.200 0.154 0.000 2.130 264 E HA -0.214 4.137 4.350 0.002 0.000 0.196 264 E C 0.573 177.214 176.600 0.067 0.000 0.998 264 E CA 1.398 57.883 56.400 0.142 0.000 0.806 264 E CB -0.002 29.740 29.700 0.070 0.000 0.738 264 E HN 0.459 nan 8.360 nan 0.000 0.459 265 D N -0.050 120.363 120.400 0.022 0.000 2.706 265 D HA -0.026 4.615 4.640 0.002 0.000 0.236 265 D C 0.723 176.971 176.300 -0.087 0.000 1.231 265 D CA -0.369 53.575 54.000 -0.093 0.000 0.828 265 D CB -0.375 40.391 40.800 -0.056 0.000 1.015 265 D HN 0.334 nan 8.370 nan 0.000 0.484 266 W N 0.058 121.379 121.300 0.035 0.000 2.364 266 W HA -0.155 4.506 4.660 0.002 0.000 0.281 266 W C 0.945 177.492 176.519 0.046 0.000 1.219 266 W CA 0.085 57.459 57.345 0.049 0.000 1.220 266 W CB -0.731 28.783 29.460 0.091 0.000 1.127 266 W HN 0.065 nan 8.180 nan 0.000 0.556 267 R N 1.070 121.082 120.500 -0.815 0.000 2.241 267 R HA -0.158 4.183 4.340 0.002 0.000 0.224 267 R C 1.982 178.148 176.300 -0.223 0.000 1.101 267 R CA 1.635 57.318 56.100 -0.694 0.000 0.995 267 R CB -0.355 29.432 30.300 -0.854 0.000 0.870 267 R HN 0.105 nan 8.270 nan 0.000 0.463 268 E N 1.145 121.263 120.200 -0.137 0.000 2.209 268 E HA -0.160 4.191 4.350 0.002 0.000 0.196 268 E C 1.645 178.250 176.600 0.008 0.000 0.993 268 E CA 1.368 57.738 56.400 -0.051 0.000 0.819 268 E CB -0.077 29.606 29.700 -0.029 0.000 0.745 268 E HN 0.338 nan 8.360 nan 0.000 0.477 269 A N -0.130 122.727 122.820 0.061 0.000 2.125 269 A HA -0.062 4.259 4.320 0.002 0.000 0.219 269 A C 1.848 179.479 177.584 0.079 0.000 1.156 269 A CA 1.096 53.191 52.037 0.096 0.000 0.671 269 A CB -0.277 18.824 19.000 0.169 0.000 0.794 269 A HN 0.354 nan 8.150 nan 0.000 0.459 270 L N -0.679 120.578 121.223 0.057 0.000 2.693 270 L HA 0.139 4.480 4.340 0.002 0.000 0.235 270 L C 0.646 177.521 176.870 0.008 0.000 1.127 270 L CA -0.412 54.450 54.840 0.037 0.000 0.914 270 L CB -0.140 41.949 42.059 0.050 0.000 1.193 270 L HN 0.293 nan 8.230 nan 0.000 0.502 271 N N 1.860 120.561 118.700 0.003 0.000 2.468 271 N HA 0.018 4.759 4.740 0.002 0.000 0.265 271 N C -1.753 173.780 175.510 0.037 0.000 1.199 271 N CA -1.062 51.990 53.050 0.004 0.000 0.928 271 N CB 1.729 40.212 38.487 -0.006 0.000 1.059 271 N HN -0.148 nan 8.380 nan 0.000 0.467 272 P HA -0.167 nan 4.420 nan 0.000 0.217 272 P C 0.776 178.172 177.300 0.159 0.000 1.151 272 P CA 1.675 64.851 63.100 0.128 0.000 0.849 272 P CB 0.152 31.932 31.700 0.134 0.000 0.787 273 A N -0.673 122.197 122.820 0.082 0.000 1.933 273 A HA -0.224 4.097 4.320 0.002 0.000 0.218 273 A C 2.266 179.882 177.584 0.053 0.000 1.175 273 A CA 2.135 54.203 52.037 0.052 0.000 0.628 273 A CB -0.988 18.026 19.000 0.023 0.000 0.814 273 A HN 0.075 nan 8.150 nan 0.000 0.444 274 K N -0.397 120.035 120.400 0.053 0.000 2.116 274 K HA 0.055 4.376 4.320 0.002 0.000 0.203 274 K C 1.619 178.260 176.600 0.069 0.000 1.052 274 K CA 1.368 57.682 56.287 0.046 0.000 0.952 274 K CB -0.464 32.056 32.500 0.034 0.000 0.729 274 K HN 0.168 nan 8.250 nan 0.000 0.446 275 V N 1.167 121.140 119.914 0.099 0.000 2.427 275 V HA -0.194 3.927 4.120 0.002 0.000 0.248 275 V C 2.366 178.589 176.094 0.214 0.000 1.051 275 V CA 1.936 64.313 62.300 0.128 0.000 1.048 275 V CB -0.415 31.463 31.823 0.091 0.000 0.666 275 V HN 0.379 nan 8.190 nan 0.000 0.456 276 K N -0.366 120.188 120.400 0.256 0.000 2.057 276 K HA -0.220 4.101 4.320 0.002 0.000 0.207 276 K C 2.291 178.908 176.600 0.029 0.000 1.049 276 K CA 1.541 57.886 56.287 0.096 0.000 0.931 276 K CB -0.101 32.319 32.500 -0.132 0.000 0.714 276 K HN 0.497 nan 8.250 nan 0.000 0.440 277 Q N -0.370 119.450 119.800 0.032 0.000 2.096 277 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 277 Q C 2.067 178.082 176.000 0.026 0.000 0.982 277 Q CA 1.614 57.426 55.803 0.016 0.000 0.850 277 Q CB -0.135 28.612 28.738 0.016 0.000 0.901 277 Q HN 0.418 nan 8.270 nan 0.000 0.422 278 A N 0.829 123.676 122.820 0.044 0.000 1.902 278 A HA -0.140 4.181 4.320 0.002 0.000 0.217 278 A C 2.259 179.869 177.584 0.043 0.000 1.181 278 A CA 1.611 53.673 52.037 0.041 0.000 0.623 278 A CB -0.788 18.239 19.000 0.045 0.000 0.818 278 A HN 0.425 nan 8.150 nan 0.000 0.443 279 A N -0.179 122.681 122.820 0.066 0.000 1.902 279 A HA -0.177 4.144 4.320 0.002 0.000 0.217 279 A C 1.899 179.502 177.584 0.032 0.000 1.181 279 A CA 1.694 53.772 52.037 0.068 0.000 0.623 279 A CB -0.532 18.550 19.000 0.136 0.000 0.818 279 A HN 0.634 nan 8.150 nan 0.000 0.443 280 E N -0.964 119.244 120.200 0.014 0.000 2.150 280 E HA -0.135 4.216 4.350 0.002 0.000 0.193 280 E C 1.805 178.408 176.600 0.005 0.000 0.985 280 E CA 0.900 57.298 56.400 -0.003 0.000 0.814 280 E CB -0.135 29.554 29.700 -0.019 0.000 0.752 280 E HN 0.467 nan 8.360 nan 0.000 0.466 281 L N 0.588 121.818 121.223 0.011 0.000 2.131 281 L HA -0.036 4.305 4.340 0.002 0.000 0.206 281 L C 1.869 178.748 176.870 0.015 0.000 1.087 281 L CA 1.347 56.194 54.840 0.012 0.000 0.767 281 L CB -0.038 42.029 42.059 0.014 0.000 0.917 281 L HN 0.102 nan 8.230 nan 0.000 0.441 282 I N -0.657 119.925 120.570 0.020 0.000 2.439 282 I HA -0.134 4.037 4.170 0.002 0.000 0.251 282 I C 1.932 178.063 176.117 0.023 0.000 1.139 282 I CA 1.002 62.316 61.300 0.023 0.000 1.438 282 I CB -0.332 37.684 38.000 0.028 0.000 1.085 282 I HN 0.266 nan 8.210 nan 0.000 0.427 283 A N 0.906 123.738 122.820 0.020 0.000 2.370 283 A HA 0.432 4.753 4.320 0.002 0.000 0.238 283 A C 1.359 178.951 177.584 0.013 0.000 1.289 283 A CA 0.333 52.380 52.037 0.017 0.000 0.885 283 A CB -1.084 17.924 19.000 0.012 0.000 0.961 283 A HN 0.408 nan 8.150 nan 0.000 0.499 284 G N 0.000 108.808 108.800 0.013 0.000 5.446 284 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 284 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 284 G CA 0.000 45.106 45.100 0.010 0.000 0.502 284 G HN 0.000 nan 8.290 nan 0.000 0.925