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 3abr_1_D DATA FIRST_RESID 44 DATA SEQUENCE ALDLGSAEAK AWIGVENPHR ADVLTELRRS TVARVCTGRA GPRPRTQALL DATA SEQUENCE RFLADHSRSK DTVLKEVPEE WVKAQGLLEV RSEISDKNLY LTRPDMGRRL DATA SEQUENCE CAEAVEALKA QCVANPDVQV VISDGLSTDA ITVNYEEILP PLMAGLKQAG DATA SEQUENCE LKVGTPFFVR YGRVKIEDQI GEILGAKVVI LLVGERPGLG QSESLSCYAV DATA SEQUENCE YSPRMATTVE ADRTCISNIH QGGTPPVEAA AVIVDLAKRM LEQKASGINM DATA SEQUENCE TR 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.569 177.584 -0.025 0.000 1.274 44 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 44 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 45 L N 1.186 122.385 121.223 -0.040 0.000 2.264 45 L HA 0.580 4.920 4.340 0.000 0.000 0.289 45 L C -0.290 176.553 176.870 -0.045 0.000 1.044 45 L CA -0.026 54.784 54.840 -0.049 0.000 0.807 45 L CB 1.025 43.032 42.059 -0.087 0.000 1.192 45 L HN 0.421 nan 8.230 nan 0.000 0.425 46 D N 4.157 124.538 120.400 -0.031 0.000 2.317 46 D HA 0.088 4.728 4.640 0.000 0.000 0.252 46 D C 1.024 177.306 176.300 -0.029 0.000 1.174 46 D CA 0.033 54.018 54.000 -0.026 0.000 0.866 46 D CB 1.171 41.962 40.800 -0.015 0.000 1.127 46 D HN 0.636 nan 8.370 nan 0.000 0.467 47 L N 3.082 124.286 121.223 -0.032 0.000 2.362 47 L HA 0.025 4.365 4.340 0.000 0.000 0.219 47 L C 2.271 179.134 176.870 -0.013 0.000 1.134 47 L CA 0.935 55.756 54.840 -0.032 0.000 0.807 47 L CB 0.100 42.142 42.059 -0.028 0.000 0.927 47 L HN 0.516 nan 8.230 nan 0.000 0.447 48 G N -0.937 107.857 108.800 -0.010 0.000 2.985 48 G HA2 -0.049 3.911 3.960 0.000 0.000 0.209 48 G HA3 -0.049 3.911 3.960 0.000 0.000 0.209 48 G C 0.762 175.663 174.900 0.002 0.000 1.165 48 G CA 0.369 45.467 45.100 -0.004 0.000 0.776 48 G HN 0.395 nan 8.290 nan 0.000 0.541 49 S N -0.420 115.281 115.700 0.002 0.000 2.600 49 S HA 0.529 5.000 4.470 0.000 0.000 0.265 49 S C 1.702 176.315 174.600 0.021 0.000 1.325 49 S CA 0.199 58.404 58.200 0.009 0.000 1.002 49 S CB 1.701 64.904 63.200 0.006 0.000 0.921 49 S HN 0.387 nan 8.310 nan 0.000 0.554 50 A N 0.417 123.252 122.820 0.024 0.000 2.019 50 A HA -0.091 4.230 4.320 0.000 0.000 0.219 50 A C 2.128 179.742 177.584 0.049 0.000 1.164 50 A CA 1.591 53.648 52.037 0.034 0.000 0.644 50 A CB -1.010 18.008 19.000 0.029 0.000 0.805 50 A HN 1.010 nan 8.150 nan 0.000 0.449 51 E N 0.019 120.248 120.200 0.048 0.000 2.047 51 E HA -0.099 4.252 4.350 0.000 0.000 0.191 51 E C 2.158 178.816 176.600 0.097 0.000 0.987 51 E CA 0.943 57.384 56.400 0.069 0.000 0.799 51 E CB -0.275 29.457 29.700 0.053 0.000 0.752 51 E HN 0.510 nan 8.360 nan 0.000 0.449 52 A N 1.608 124.462 122.820 0.055 0.000 1.948 52 A HA -0.236 4.084 4.320 0.000 0.000 0.220 52 A C 2.041 179.696 177.584 0.118 0.000 1.177 52 A CA 1.836 53.902 52.037 0.048 0.000 0.636 52 A CB -0.427 18.570 19.000 -0.006 0.000 0.815 52 A HN 0.194 nan 8.150 nan 0.000 0.449 53 K N -0.554 119.903 120.400 0.095 0.000 2.097 53 K HA -0.001 4.319 4.320 0.000 0.000 0.205 53 K C 1.886 178.564 176.600 0.130 0.000 1.050 53 K CA 1.132 57.480 56.287 0.101 0.000 0.938 53 K CB -0.238 32.301 32.500 0.065 0.000 0.718 53 K HN 0.426 nan 8.250 nan 0.000 0.442 54 A N 0.571 123.470 122.820 0.131 0.000 2.251 54 A HA -0.034 4.286 4.320 0.000 0.000 0.209 54 A C -0.014 177.662 177.584 0.154 0.000 1.187 54 A CA -0.474 51.631 52.037 0.114 0.000 0.823 54 A CB -0.478 18.570 19.000 0.080 0.000 0.846 54 A HN 0.418 nan 8.150 nan 0.000 0.486 55 W N 0.486 121.796 121.300 0.018 0.000 2.397 55 W HA 0.403 5.063 4.660 0.000 0.000 0.327 55 W C -0.786 175.744 176.519 0.019 0.000 1.421 55 W CA -0.081 57.275 57.345 0.018 0.000 1.288 55 W CB 0.049 29.521 29.460 0.020 0.000 1.312 55 W HN 0.137 nan 8.180 nan 0.000 0.559 56 I N 6.569 126.801 120.570 -0.563 0.000 2.336 56 I HA 0.310 4.480 4.170 0.000 0.000 0.292 56 I C 1.209 176.608 176.117 -1.197 0.000 0.991 56 I CA 0.079 60.987 61.300 -0.652 0.000 1.227 56 I CB 1.711 39.514 38.000 -0.327 0.000 1.366 56 I HN 0.709 nan 8.210 nan 0.000 0.466 57 G N 5.419 113.534 108.800 -1.142 0.000 3.377 57 G HA2 0.191 4.152 3.960 0.000 0.000 0.257 57 G HA3 0.191 4.152 3.960 0.000 0.000 0.257 57 G C 0.256 174.903 174.900 -0.422 0.000 1.038 57 G CA -0.023 44.374 45.100 -1.171 0.000 0.809 57 G HN 0.361 nan 8.290 nan 0.000 0.526 58 V N 1.741 121.471 119.914 -0.306 0.000 2.540 58 V HA 0.014 4.134 4.120 0.000 0.000 0.297 58 V C 1.306 177.332 176.094 -0.113 0.000 1.024 58 V CA 0.212 62.420 62.300 -0.152 0.000 1.105 58 V CB 1.143 32.898 31.823 -0.113 0.000 0.938 58 V HN 0.334 nan 8.190 nan 0.000 0.482 59 E N 3.448 123.613 120.200 -0.059 0.000 2.005 59 E HA -0.057 4.293 4.350 0.000 0.000 0.191 59 E C 0.462 177.047 176.600 -0.024 0.000 0.987 59 E CA 1.027 57.409 56.400 -0.030 0.000 0.814 59 E CB 0.021 29.718 29.700 -0.005 0.000 0.772 59 E HN 0.664 nan 8.360 nan 0.000 0.453 60 N N 2.117 120.810 118.700 -0.013 0.000 2.990 60 N HA 0.198 4.939 4.740 0.000 0.000 0.288 60 N C -2.347 173.165 175.510 0.004 0.000 1.624 60 N CA -0.709 52.338 53.050 -0.004 0.000 0.961 60 N CB 1.183 39.673 38.487 0.005 0.000 1.259 60 N HN 0.136 nan 8.380 nan 0.000 0.489 61 P HA -0.006 nan 4.420 nan 0.000 0.268 61 P C 0.960 178.285 177.300 0.042 0.000 1.205 61 P CA 0.030 63.135 63.100 0.009 0.000 0.771 61 P CB 1.492 33.177 31.700 -0.025 0.000 0.858 62 H N 3.240 122.293 119.070 -0.028 0.000 2.353 62 H HA 0.000 4.557 4.556 0.000 0.000 0.300 62 H C 0.072 175.387 175.328 -0.022 0.000 1.090 62 H CA 1.082 57.117 56.048 -0.022 0.000 1.327 62 H CB 0.617 30.367 29.762 -0.019 0.000 1.383 62 H HN 0.373 nan 8.280 nan 0.000 0.508 63 R N -0.342 120.146 120.500 -0.021 0.000 2.985 63 R HA 0.232 4.572 4.340 0.000 0.000 0.259 63 R C 0.419 176.699 176.300 -0.035 0.000 1.815 63 R CA 0.277 56.334 56.100 -0.071 0.000 1.278 63 R CB 1.134 31.403 30.300 -0.052 0.000 1.403 63 R HN 0.163 nan 8.270 nan 0.000 0.534 64 A N 1.713 124.506 122.820 -0.046 0.000 1.978 64 A HA -0.236 4.085 4.320 0.000 0.000 0.220 64 A C 1.689 179.249 177.584 -0.039 0.000 1.170 64 A CA 1.986 53.996 52.037 -0.045 0.000 0.636 64 A CB -0.154 18.816 19.000 -0.050 0.000 0.810 64 A HN 0.732 nan 8.150 nan 0.000 0.448 65 D N 0.242 120.620 120.400 -0.035 0.000 2.144 65 D HA -0.132 4.508 4.640 0.000 0.000 0.199 65 D C 1.786 178.073 176.300 -0.020 0.000 0.984 65 D CA 1.591 55.575 54.000 -0.027 0.000 0.834 65 D CB -1.043 39.742 40.800 -0.026 0.000 0.955 65 D HN 0.266 nan 8.370 nan 0.000 0.465 66 V N 1.226 121.130 119.914 -0.017 0.000 2.343 66 V HA -0.223 3.897 4.120 0.000 0.000 0.247 66 V C 2.868 178.955 176.094 -0.012 0.000 1.051 66 V CA 1.222 63.518 62.300 -0.007 0.000 1.036 66 V CB -0.636 31.191 31.823 0.007 0.000 0.654 66 V HN 0.189 nan 8.190 nan 0.000 0.451 67 L N -0.115 121.096 121.223 -0.021 0.000 2.042 67 L HA -0.207 4.133 4.340 0.000 0.000 0.210 67 L C 2.612 179.461 176.870 -0.034 0.000 1.076 67 L CA 2.079 56.899 54.840 -0.034 0.000 0.749 67 L CB -1.310 40.715 42.059 -0.056 0.000 0.893 67 L HN 0.372 nan 8.230 nan 0.000 0.432 68 T N -0.990 113.545 114.554 -0.032 0.000 2.708 68 T HA -0.220 4.130 4.350 0.000 0.000 0.266 68 T C 1.740 176.433 174.700 -0.012 0.000 1.037 68 T CA 1.577 63.663 62.100 -0.024 0.000 1.146 68 T CB -0.196 68.659 68.868 -0.020 0.000 0.865 68 T HN 0.333 nan 8.240 nan 0.000 0.435 69 E N 1.462 121.656 120.200 -0.011 0.000 2.085 69 E HA -0.108 4.242 4.350 0.000 0.000 0.194 69 E C 2.029 178.627 176.600 -0.003 0.000 0.994 69 E CA 1.202 57.598 56.400 -0.005 0.000 0.801 69 E CB -0.684 29.013 29.700 -0.005 0.000 0.743 69 E HN 0.473 nan 8.360 nan 0.000 0.453 70 L N -0.232 120.987 121.223 -0.006 0.000 2.056 70 L HA -0.095 4.245 4.340 0.000 0.000 0.207 70 L C 2.797 179.667 176.870 -0.000 0.000 1.078 70 L CA 1.414 56.252 54.840 -0.003 0.000 0.749 70 L CB -0.428 41.627 42.059 -0.006 0.000 0.901 70 L HN 0.133 nan 8.230 nan 0.000 0.433 71 R N 0.288 120.786 120.500 -0.004 0.000 2.120 71 R HA -0.104 4.236 4.340 0.000 0.000 0.234 71 R C 2.328 178.635 176.300 0.011 0.000 1.123 71 R CA 1.248 57.350 56.100 0.003 0.000 0.975 71 R CB -0.225 30.073 30.300 -0.004 0.000 0.866 71 R HN 0.116 nan 8.270 nan 0.000 0.446 72 R N -0.594 119.911 120.500 0.008 0.000 2.193 72 R HA 0.081 4.421 4.340 0.000 0.000 0.213 72 R C 1.860 178.166 176.300 0.010 0.000 1.055 72 R CA 1.064 57.170 56.100 0.010 0.000 0.995 72 R CB -0.018 30.286 30.300 0.007 0.000 0.893 72 R HN 0.193 nan 8.270 nan 0.000 0.459 73 S N -0.195 115.510 115.700 0.008 0.000 2.447 73 S HA -0.024 4.446 4.470 0.000 0.000 0.233 73 S C 0.461 175.067 174.600 0.010 0.000 1.006 73 S CA 0.959 59.163 58.200 0.007 0.000 0.957 73 S CB 0.281 63.484 63.200 0.006 0.000 0.773 73 S HN 0.293 nan 8.310 nan 0.000 0.507 74 T N -0.547 114.016 114.554 0.015 0.000 2.923 74 T HA 0.322 4.672 4.350 0.000 0.000 0.311 74 T C 0.423 175.139 174.700 0.026 0.000 1.183 74 T CA -0.571 61.540 62.100 0.019 0.000 1.020 74 T CB 2.092 70.972 68.868 0.020 0.000 1.165 74 T HN -0.223 nan 8.240 nan 0.000 0.482 75 V N 0.928 120.860 119.914 0.030 0.000 3.541 75 V HA 0.260 4.380 4.120 0.000 0.000 0.267 75 V C 1.361 177.478 176.094 0.038 0.000 1.213 75 V CA 0.756 63.078 62.300 0.036 0.000 1.149 75 V CB -0.727 31.121 31.823 0.042 0.000 0.822 75 V HN 1.037 nan 8.190 nan 0.000 0.462 76 A N 0.274 123.115 122.820 0.036 0.000 2.407 76 A HA 0.317 4.637 4.320 0.000 0.000 0.248 76 A C 0.708 178.322 177.584 0.049 0.000 1.082 76 A CA -0.269 51.793 52.037 0.041 0.000 0.785 76 A CB 0.001 19.023 19.000 0.037 0.000 1.020 76 A HN 0.479 nan 8.150 nan 0.000 0.489 77 R N 1.215 121.753 120.500 0.064 0.000 4.860 77 R HA 0.176 4.517 4.340 0.000 0.000 0.191 77 R C 0.268 176.612 176.300 0.073 0.000 1.936 77 R CA -0.103 56.048 56.100 0.085 0.000 1.609 77 R CB -0.988 29.385 30.300 0.121 0.000 1.392 77 R HN 0.617 nan 8.270 nan 0.000 0.844 78 V N -3.184 116.759 119.914 0.049 0.000 3.214 78 V HA 0.141 4.261 4.120 0.000 0.000 0.306 78 V C 1.217 177.316 176.094 0.010 0.000 1.078 78 V CA -1.123 61.193 62.300 0.028 0.000 1.077 78 V CB 1.377 33.209 31.823 0.016 0.000 1.121 78 V HN 0.723 nan 8.190 nan 0.000 0.468 79 C N 0.046 119.336 119.300 -0.016 0.000 4.358 79 C HA -0.169 4.291 4.460 0.000 0.000 0.287 79 C C 1.866 176.785 174.990 -0.119 0.000 1.414 79 C CA 1.172 60.152 59.018 -0.064 0.000 1.949 79 C CB -3.368 24.328 27.740 -0.074 0.000 1.274 79 C HN 1.377 nan 8.230 nan 0.000 0.793 80 T N -1.963 112.558 114.554 -0.055 0.000 3.100 80 T HA 0.429 4.779 4.350 0.000 0.000 0.253 80 T C 1.350 176.011 174.700 -0.065 0.000 1.118 80 T CA 1.418 63.485 62.100 -0.054 0.000 1.058 80 T CB 0.247 69.208 68.868 0.155 0.000 0.953 80 T HN 2.360 nan 8.240 nan 0.000 0.515 81 G N 2.183 110.948 108.800 -0.058 0.000 2.539 81 G HA2 -0.165 3.795 3.960 0.000 0.000 0.256 81 G HA3 -0.165 3.795 3.960 0.000 0.000 0.256 81 G C -0.378 174.530 174.900 0.014 0.000 1.233 81 G CA -0.059 45.018 45.100 -0.038 0.000 0.936 81 G HN 1.107 nan 8.290 nan 0.000 0.571 82 R N -1.511 119.004 120.500 0.024 0.000 2.709 82 R HA 0.698 5.038 4.340 0.000 0.000 0.270 82 R C -0.900 175.423 176.300 0.037 0.000 1.038 82 R CA -0.332 55.786 56.100 0.031 0.000 0.872 82 R CB 0.993 31.301 30.300 0.013 0.000 1.259 82 R HN 2.176 nan 8.270 nan 0.000 0.473 83 A N 1.487 124.327 122.820 0.033 0.000 2.323 83 A HA 0.684 5.004 4.320 0.000 0.000 0.305 83 A C 0.904 178.497 177.584 0.015 0.000 1.275 83 A CA 0.083 52.137 52.037 0.028 0.000 0.804 83 A CB 0.712 19.731 19.000 0.032 0.000 1.152 83 A HN 1.459 nan 8.150 nan 0.000 0.487 84 G N 3.682 112.489 108.800 0.011 0.000 2.685 84 G HA2 -0.292 3.668 3.960 0.000 0.000 0.329 84 G HA3 -0.292 3.668 3.960 0.000 0.000 0.329 84 G C -0.841 174.061 174.900 0.003 0.000 1.271 84 G CA 0.673 45.776 45.100 0.005 0.000 1.003 84 G HN 0.798 nan 8.290 nan 0.000 0.549 85 P HA 0.256 nan 4.420 nan 0.000 0.261 85 P C 0.291 177.587 177.300 -0.006 0.000 1.268 85 P CA 0.279 63.377 63.100 -0.004 0.000 0.833 85 P CB 0.407 32.103 31.700 -0.006 0.000 1.231 86 R N 0.684 121.182 120.500 -0.004 0.000 2.720 86 R HA 0.531 4.871 4.340 0.000 0.000 0.272 86 R C -2.556 173.745 176.300 0.001 0.000 0.991 86 R CA -2.826 53.268 56.100 -0.010 0.000 1.010 86 R CB -0.680 29.613 30.300 -0.012 0.000 1.141 86 R HN -0.038 nan 8.270 nan 0.000 0.494 87 P HA 0.093 nan 4.420 nan 0.000 0.269 87 P C -0.150 177.178 177.300 0.047 0.000 1.209 87 P CA -0.005 63.106 63.100 0.019 0.000 0.776 87 P CB 0.512 32.204 31.700 -0.014 0.000 0.876 88 R N 1.150 121.712 120.500 0.102 0.000 2.694 88 R HA 0.080 4.420 4.340 0.000 0.000 0.268 88 R C 1.361 177.720 176.300 0.098 0.000 1.061 88 R CA 0.211 56.396 56.100 0.142 0.000 1.133 88 R CB -0.198 30.277 30.300 0.293 0.000 1.020 88 R HN 0.490 nan 8.270 nan 0.000 0.475 89 T N 1.257 115.845 114.554 0.056 0.000 2.720 89 T HA -0.245 4.106 4.350 0.000 0.000 0.268 89 T C 1.723 176.396 174.700 -0.046 0.000 1.037 89 T CA 1.551 63.651 62.100 -0.000 0.000 1.144 89 T CB -0.083 68.777 68.868 -0.015 0.000 0.864 89 T HN 0.585 nan 8.240 nan 0.000 0.444 90 Q N 0.377 120.097 119.800 -0.133 0.000 2.167 90 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 90 Q C 2.427 178.347 176.000 -0.132 0.000 0.970 90 Q CA 1.268 56.889 55.803 -0.304 0.000 0.855 90 Q CB -0.241 27.962 28.738 -0.892 0.000 0.911 90 Q HN 0.568 nan 8.270 nan 0.000 0.438 91 A N 0.522 123.373 122.820 0.051 0.000 1.897 91 A HA -0.139 4.182 4.320 0.000 0.000 0.215 91 A C 1.930 179.592 177.584 0.129 0.000 1.181 91 A CA 1.078 53.212 52.037 0.163 0.000 0.620 91 A CB -0.634 18.512 19.000 0.243 0.000 0.821 91 A HN 0.474 nan 8.150 nan 0.000 0.443 92 L N -0.667 120.595 121.223 0.064 0.000 2.017 92 L HA -0.120 4.220 4.340 0.000 0.000 0.208 92 L C 2.142 179.063 176.870 0.085 0.000 1.073 92 L CA 1.693 56.551 54.840 0.030 0.000 0.745 92 L CB -0.710 41.337 42.059 -0.021 0.000 0.894 92 L HN 0.247 nan 8.230 nan 0.000 0.432 93 L N -0.092 121.155 121.223 0.040 0.000 2.013 93 L HA -0.223 4.117 4.340 0.000 0.000 0.212 93 L C 2.850 179.759 176.870 0.066 0.000 1.073 93 L CA 2.043 56.902 54.840 0.032 0.000 0.753 93 L CB -1.067 40.975 42.059 -0.029 0.000 0.890 93 L HN 0.391 nan 8.230 nan 0.000 0.432 94 R N -1.790 118.750 120.500 0.066 0.000 2.092 94 R HA -0.200 4.140 4.340 0.000 0.000 0.231 94 R C 2.401 178.775 176.300 0.123 0.000 1.119 94 R CA 1.124 57.266 56.100 0.069 0.000 0.970 94 R CB -0.387 29.946 30.300 0.054 0.000 0.864 94 R HN 0.231 nan 8.270 nan 0.000 0.440 95 F N 1.390 121.353 119.950 0.023 0.000 2.065 95 F HA -0.230 4.298 4.527 0.000 0.000 0.298 95 F C 1.769 177.598 175.800 0.048 0.000 1.112 95 F CA 1.718 59.735 58.000 0.029 0.000 1.212 95 F CB -0.293 38.716 39.000 0.015 0.000 0.975 95 F HN -0.016 nan 8.300 nan 0.000 0.476 96 L N -0.515 120.941 121.223 0.388 0.000 2.141 96 L HA -0.174 4.166 4.340 0.000 0.000 0.209 96 L C 2.729 179.697 176.870 0.164 0.000 1.094 96 L CA 0.991 56.007 54.840 0.292 0.000 0.763 96 L CB -1.242 40.932 42.059 0.192 0.000 0.908 96 L HN 0.253 nan 8.230 nan 0.000 0.437 97 A N 0.081 122.961 122.820 0.100 0.000 1.873 97 A HA -0.220 4.100 4.320 0.000 0.000 0.215 97 A C 1.927 179.524 177.584 0.022 0.000 1.186 97 A CA 1.915 53.978 52.037 0.044 0.000 0.616 97 A CB -0.510 18.504 19.000 0.023 0.000 0.823 97 A HN 0.310 nan 8.150 nan 0.000 0.442 98 D N -1.346 119.056 120.400 0.003 0.000 2.123 98 D HA -0.157 4.483 4.640 0.000 0.000 0.196 98 D C 1.778 178.067 176.300 -0.018 0.000 0.992 98 D CA 1.688 55.663 54.000 -0.042 0.000 0.833 98 D CB -0.480 40.252 40.800 -0.114 0.000 0.954 98 D HN 0.630 nan 8.370 nan 0.000 0.455 99 H N 0.649 119.644 119.070 -0.125 0.000 2.353 99 H HA -0.098 4.459 4.556 0.000 0.000 0.300 99 H C 2.056 177.364 175.328 -0.033 0.000 1.090 99 H CA 2.111 58.107 56.048 -0.086 0.000 1.327 99 H CB -0.319 29.435 29.762 -0.013 0.000 1.383 99 H HN 0.083 nan 8.280 nan 0.000 0.508 100 S N -0.115 115.551 115.700 -0.057 0.000 2.370 100 S HA -0.260 4.210 4.470 0.000 0.000 0.226 100 S C 2.310 176.849 174.600 -0.103 0.000 1.033 100 S CA 1.495 59.630 58.200 -0.109 0.000 1.011 100 S CB -0.358 62.818 63.200 -0.040 0.000 0.852 100 S HN 0.520 nan 8.310 nan 0.000 0.457 101 R N 0.707 121.168 120.500 -0.067 0.000 2.115 101 R HA 0.047 4.387 4.340 0.000 0.000 0.226 101 R C 2.552 178.812 176.300 -0.068 0.000 1.100 101 R CA 1.275 57.340 56.100 -0.058 0.000 0.980 101 R CB -0.597 29.678 30.300 -0.042 0.000 0.875 101 R HN 0.482 nan 8.270 nan 0.000 0.445 102 S N 0.236 115.892 115.700 -0.073 0.000 2.355 102 S HA -0.088 4.382 4.470 0.000 0.000 0.222 102 S C 1.570 176.125 174.600 -0.075 0.000 1.031 102 S CA 1.071 59.237 58.200 -0.055 0.000 0.993 102 S CB -0.023 63.178 63.200 0.002 0.000 0.859 102 S HN 0.264 nan 8.310 nan 0.000 0.453 103 K N 1.330 121.641 120.400 -0.148 0.000 2.074 103 K HA -0.127 4.193 4.320 0.000 0.000 0.209 103 K C 1.679 178.233 176.600 -0.076 0.000 1.048 103 K CA 1.559 57.767 56.287 -0.132 0.000 0.926 103 K CB -1.004 31.371 32.500 -0.209 0.000 0.713 103 K HN 0.398 nan 8.250 nan 0.000 0.444 104 D N 0.198 120.552 120.400 -0.076 0.000 2.178 104 D HA -0.109 4.532 4.640 0.000 0.000 0.201 104 D C 1.896 178.169 176.300 -0.046 0.000 0.980 104 D CA 1.794 55.761 54.000 -0.055 0.000 0.842 104 D CB -0.257 40.511 40.800 -0.054 0.000 0.948 104 D HN 0.443 nan 8.370 nan 0.000 0.472 105 T N -2.120 112.405 114.554 -0.048 0.000 3.023 105 T HA -0.026 4.324 4.350 0.000 0.000 0.266 105 T C 2.067 176.748 174.700 -0.031 0.000 1.093 105 T CA 0.484 62.556 62.100 -0.046 0.000 1.129 105 T CB -0.387 68.452 68.868 -0.049 0.000 0.899 105 T HN -0.053 nan 8.240 nan 0.000 0.491 106 V N 1.632 121.536 119.914 -0.018 0.000 2.295 106 V HA 0.013 4.133 4.120 0.000 0.000 0.246 106 V C 2.524 178.628 176.094 0.016 0.000 1.049 106 V CA 1.488 63.794 62.300 0.009 0.000 1.024 106 V CB -0.576 31.259 31.823 0.020 0.000 0.648 106 V HN 0.502 nan 8.190 nan 0.000 0.447 107 L N -0.251 120.975 121.223 0.005 0.000 2.592 107 L HA 0.139 4.479 4.340 0.000 0.000 0.227 107 L C 1.186 178.056 176.870 0.001 0.000 1.127 107 L CA 0.193 55.043 54.840 0.016 0.000 0.884 107 L CB -0.185 41.881 42.059 0.012 0.000 1.065 107 L HN 0.217 nan 8.230 nan 0.000 0.457 108 K N 2.127 122.512 120.400 -0.024 0.000 2.276 108 K HA 0.214 4.534 4.320 0.000 0.000 0.283 108 K C -0.539 176.022 176.600 -0.065 0.000 1.044 108 K CA -0.067 56.191 56.287 -0.047 0.000 0.944 108 K CB 0.770 33.231 32.500 -0.065 0.000 1.012 108 K HN 0.111 nan 8.250 nan 0.000 0.472 109 E N 2.396 122.554 120.200 -0.070 0.000 2.244 109 E HA 0.204 4.554 4.350 0.000 0.000 0.266 109 E C -0.989 175.528 176.600 -0.139 0.000 0.914 109 E CA -1.111 55.234 56.400 -0.092 0.000 0.794 109 E CB 2.477 32.148 29.700 -0.048 0.000 1.210 109 E HN 0.283 nan 8.360 nan 0.000 0.414 110 V N 3.791 123.592 119.914 -0.188 0.000 2.614 110 V HA 0.121 4.242 4.120 0.000 0.000 0.291 110 V C -1.956 174.048 176.094 -0.151 0.000 1.049 110 V CA -1.423 60.718 62.300 -0.266 0.000 1.038 110 V CB 0.744 32.316 31.823 -0.418 0.000 0.980 110 V HN 0.569 nan 8.190 nan 0.000 0.481 111 P HA 0.071 nan 4.420 nan 0.000 0.268 111 P C 0.529 177.827 177.300 -0.003 0.000 1.204 111 P CA -0.113 62.973 63.100 -0.023 0.000 0.768 111 P CB 0.504 32.215 31.700 0.018 0.000 0.842 112 E N 2.975 123.170 120.200 -0.008 0.000 2.333 112 E HA -0.190 4.160 4.350 0.000 0.000 0.198 112 E C 0.831 177.426 176.600 -0.008 0.000 1.007 112 E CA 1.164 57.558 56.400 -0.010 0.000 0.845 112 E CB -0.392 29.316 29.700 0.012 0.000 0.766 112 E HN 0.487 nan 8.360 nan 0.000 0.507 113 E N 0.577 120.785 120.200 0.014 0.000 2.106 113 E HA -0.177 4.174 4.350 0.000 0.000 0.192 113 E C 1.771 178.379 176.600 0.013 0.000 0.984 113 E CA 0.960 57.365 56.400 0.010 0.000 0.806 113 E CB -0.569 29.145 29.700 0.022 0.000 0.750 113 E HN 0.480 nan 8.360 nan 0.000 0.458 114 W N 2.459 123.668 121.300 -0.152 0.000 2.407 114 W HA -0.194 4.466 4.660 0.000 0.000 0.305 114 W C 2.298 178.669 176.519 -0.248 0.000 1.196 114 W CA 2.295 59.528 57.345 -0.187 0.000 1.311 114 W CB -0.091 29.241 29.460 -0.212 0.000 1.135 114 W HN -0.034 nan 8.180 nan 0.000 0.514 115 V N 0.003 119.841 119.914 -0.127 0.000 2.453 115 V HA -0.214 3.906 4.120 0.000 0.000 0.247 115 V C 2.217 178.126 176.094 -0.308 0.000 1.048 115 V CA 2.324 64.395 62.300 -0.380 0.000 1.049 115 V CB -1.297 30.313 31.823 -0.354 0.000 0.672 115 V HN 0.305 nan 8.190 nan 0.000 0.457 116 K N 1.368 121.660 120.400 -0.180 0.000 2.147 116 K HA -0.059 4.261 4.320 0.000 0.000 0.205 116 K C 2.083 178.584 176.600 -0.165 0.000 1.049 116 K CA 1.632 57.843 56.287 -0.126 0.000 0.936 116 K CB -0.439 32.020 32.500 -0.069 0.000 0.722 116 K HN 0.572 nan 8.250 nan 0.000 0.446 117 A N 0.569 123.248 122.820 -0.236 0.000 2.016 117 A HA -0.061 4.259 4.320 0.000 0.000 0.217 117 A C 1.707 179.102 177.584 -0.316 0.000 1.162 117 A CA 0.668 52.558 52.037 -0.245 0.000 0.662 117 A CB -0.140 18.714 19.000 -0.244 0.000 0.812 117 A HN 0.330 nan 8.150 nan 0.000 0.450 118 Q N -0.824 118.686 119.800 -0.485 0.000 2.515 118 Q HA 0.066 4.406 4.340 0.000 0.000 0.212 118 Q C 1.321 177.203 176.000 -0.196 0.000 0.970 118 Q CA 0.719 56.258 55.803 -0.441 0.000 0.941 118 Q CB -0.638 27.627 28.738 -0.789 0.000 0.998 118 Q HN 0.944 nan 8.270 nan 0.000 0.518 119 G N 0.846 109.551 108.800 -0.157 0.000 2.168 119 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 119 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 119 G C -0.034 174.849 174.900 -0.028 0.000 0.997 119 G CA 0.218 45.275 45.100 -0.071 0.000 0.708 119 G HN 0.325 nan 8.290 nan 0.000 0.520 120 L N 0.390 121.585 121.223 -0.047 0.000 2.326 120 L HA 0.447 4.787 4.340 0.000 0.000 0.278 120 L C 1.303 178.218 176.870 0.075 0.000 1.092 120 L CA -0.974 53.892 54.840 0.044 0.000 0.810 120 L CB 1.298 43.387 42.059 0.049 0.000 1.153 120 L HN 0.146 nan 8.230 nan 0.000 0.439 121 L N 3.505 124.809 121.223 0.136 0.000 2.490 121 L HA 0.052 4.392 4.340 0.000 0.000 0.274 121 L C 0.261 177.262 176.870 0.217 0.000 1.201 121 L CA 0.249 55.170 54.840 0.135 0.000 0.869 121 L CB 0.942 43.069 42.059 0.112 0.000 1.123 121 L HN 0.732 nan 8.230 nan 0.000 0.484 122 E N 4.182 124.485 120.200 0.173 0.000 2.151 122 E HA 0.502 4.852 4.350 0.000 0.000 0.275 122 E C -1.610 175.087 176.600 0.161 0.000 0.936 122 E CA -0.625 55.927 56.400 0.253 0.000 0.777 122 E CB 1.945 31.789 29.700 0.239 0.000 1.108 122 E HN 0.449 nan 8.360 nan 0.000 0.401 123 V N 3.928 123.938 119.914 0.161 0.000 3.126 123 V HA 0.682 4.803 4.120 0.000 0.000 0.314 123 V C -0.794 175.338 176.094 0.062 0.000 1.138 123 V CA -0.773 61.569 62.300 0.070 0.000 1.034 123 V CB 2.211 34.024 31.823 -0.016 0.000 1.075 123 V HN 0.894 nan 8.190 nan 0.000 0.442 124 R N 0.462 120.997 120.500 0.057 0.000 2.774 124 R HA 0.735 5.076 4.340 0.000 0.000 0.272 124 R C -0.266 176.086 176.300 0.087 0.000 1.000 124 R CA -0.243 55.902 56.100 0.075 0.000 0.906 124 R CB 1.658 32.049 30.300 0.152 0.000 1.227 124 R HN 0.731 nan 8.270 nan 0.000 0.468 125 S N 0.202 115.972 115.700 0.117 0.000 2.632 125 S HA 0.010 4.480 4.470 0.000 0.000 0.254 125 S C 0.702 175.358 174.600 0.094 0.000 1.291 125 S CA -0.225 58.039 58.200 0.107 0.000 0.974 125 S CB 0.346 63.629 63.200 0.139 0.000 1.016 125 S HN 0.798 nan 8.310 nan 0.000 0.579 126 E N -0.380 119.857 120.200 0.063 0.000 2.268 126 E HA 0.007 4.357 4.350 0.000 0.000 0.195 126 E C 0.225 176.838 176.600 0.022 0.000 0.995 126 E CA 0.268 56.689 56.400 0.035 0.000 0.836 126 E CB -0.214 29.496 29.700 0.016 0.000 0.763 126 E HN 0.455 nan 8.360 nan 0.000 0.491 127 I N 1.474 122.063 120.570 0.031 0.000 2.815 127 I HA -0.124 4.047 4.170 0.000 0.000 0.291 127 I C 1.627 177.669 176.117 -0.124 0.000 1.209 127 I CA 0.785 62.047 61.300 -0.063 0.000 1.431 127 I CB 1.050 39.016 38.000 -0.058 0.000 1.351 127 I HN 0.050 nan 8.210 nan 0.000 0.585 128 S N 2.436 118.007 115.700 -0.214 0.000 2.506 128 S HA 0.128 4.598 4.470 0.000 0.000 0.219 128 S C 0.041 174.468 174.600 -0.289 0.000 1.031 128 S CA -0.215 57.895 58.200 -0.150 0.000 0.911 128 S CB 0.246 63.410 63.200 -0.060 0.000 0.812 128 S HN 0.786 nan 8.310 nan 0.000 0.497 129 D N -0.878 119.194 120.400 -0.548 0.000 2.626 129 D HA 0.414 5.054 4.640 0.000 0.000 0.278 129 D C 0.382 176.391 176.300 -0.485 0.000 1.211 129 D CA -0.885 52.860 54.000 -0.425 0.000 0.903 129 D CB 0.694 41.424 40.800 -0.118 0.000 1.408 129 D HN -0.310 nan 8.370 nan 0.000 0.454 130 K N -0.208 120.161 120.400 -0.051 0.000 2.097 130 K HA -0.013 4.307 4.320 0.000 0.000 0.206 130 K C 1.188 177.837 176.600 0.081 0.000 1.049 130 K CA 0.895 57.254 56.287 0.121 0.000 0.933 130 K CB -0.481 32.118 32.500 0.166 0.000 0.717 130 K HN 0.428 nan 8.250 nan 0.000 0.442 131 N N 0.865 119.577 118.700 0.021 0.000 2.188 131 N HA -0.156 4.584 4.740 0.000 0.000 0.184 131 N C 1.747 177.258 175.510 0.000 0.000 1.018 131 N CA 0.677 53.738 53.050 0.017 0.000 0.858 131 N CB -0.165 38.323 38.487 0.001 0.000 0.989 131 N HN 0.068 nan 8.380 nan 0.000 0.426 132 L N 0.128 121.327 121.223 -0.041 0.000 2.179 132 L HA -0.011 4.330 4.340 0.000 0.000 0.208 132 L C 2.101 178.945 176.870 -0.043 0.000 1.096 132 L CA 1.045 55.850 54.840 -0.058 0.000 0.779 132 L CB -0.773 41.230 42.059 -0.092 0.000 0.922 132 L HN 0.103 nan 8.230 nan 0.000 0.443 133 Y N -0.852 119.357 120.300 -0.151 0.000 2.114 133 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 133 Y C 2.134 178.021 175.900 -0.022 0.000 1.165 133 Y CA 1.752 59.805 58.100 -0.077 0.000 1.148 133 Y CB -0.072 38.388 38.460 -0.000 0.000 0.972 133 Y HN 0.156 nan 8.280 nan 0.000 0.504 134 L N -0.550 120.692 121.223 0.031 0.000 2.275 134 L HA -0.139 4.201 4.340 0.000 0.000 0.215 134 L C 2.417 179.229 176.870 -0.097 0.000 1.119 134 L CA 2.235 57.060 54.840 -0.025 0.000 0.790 134 L CB -1.256 40.841 42.059 0.065 0.000 0.919 134 L HN 0.359 nan 8.230 nan 0.000 0.443 135 T N -1.459 113.041 114.554 -0.091 0.000 3.001 135 T HA 0.124 4.474 4.350 0.000 0.000 0.251 135 T C 0.693 175.334 174.700 -0.099 0.000 1.040 135 T CA -0.134 61.919 62.100 -0.079 0.000 0.985 135 T CB -0.008 68.833 68.868 -0.046 0.000 1.011 135 T HN -0.027 nan 8.240 nan 0.000 0.509 136 R N 1.641 122.058 120.500 -0.138 0.000 2.585 136 R HA 0.296 4.637 4.340 0.000 0.000 0.278 136 R C -2.523 173.674 176.300 -0.172 0.000 1.663 136 R CA -1.826 54.200 56.100 -0.124 0.000 1.592 136 R CB 1.069 31.317 30.300 -0.087 0.000 1.200 136 R HN 0.177 nan 8.270 nan 0.000 0.611 137 P HA -0.176 nan 4.420 nan 0.000 0.216 137 P C 0.840 178.070 177.300 -0.117 0.000 1.150 137 P CA 1.271 64.258 63.100 -0.188 0.000 0.837 137 P CB 0.313 31.928 31.700 -0.142 0.000 0.786 138 D N -1.203 119.147 120.400 -0.083 0.000 2.219 138 D HA -0.145 4.495 4.640 0.000 0.000 0.205 138 D C 1.725 178.002 176.300 -0.038 0.000 0.970 138 D CA 1.265 55.233 54.000 -0.053 0.000 0.851 138 D CB -1.021 39.754 40.800 -0.042 0.000 0.943 138 D HN 0.228 nan 8.370 nan 0.000 0.488 139 M N 0.069 119.643 119.600 -0.044 0.000 2.357 139 M HA 0.152 4.633 4.480 0.000 0.000 0.266 139 M C 2.226 178.535 176.300 0.015 0.000 1.095 139 M CA 1.238 56.527 55.300 -0.018 0.000 1.156 139 M CB 0.085 32.670 32.600 -0.025 0.000 1.365 139 M HN 0.133 nan 8.290 nan 0.000 0.447 140 G N -0.123 108.686 108.800 0.015 0.000 2.776 140 G HA2 -0.098 3.862 3.960 0.000 0.000 0.209 140 G HA3 -0.098 3.862 3.960 0.000 0.000 0.209 140 G C 1.464 176.403 174.900 0.066 0.000 1.145 140 G CA 0.141 45.304 45.100 0.105 0.000 0.791 140 G HN 0.371 nan 8.290 nan 0.000 0.530 141 R N -0.582 119.926 120.500 0.013 0.000 2.334 141 R HA 0.247 4.587 4.340 0.000 0.000 0.216 141 R C 0.411 176.718 176.300 0.012 0.000 0.905 141 R CA -0.074 56.028 56.100 0.003 0.000 1.064 141 R CB 0.385 30.672 30.300 -0.022 0.000 1.046 141 R HN 0.108 nan 8.270 nan 0.000 0.508 142 R N 0.579 121.091 120.500 0.020 0.000 2.686 142 R HA 0.367 4.707 4.340 0.000 0.000 0.286 142 R C -0.813 175.506 176.300 0.031 0.000 0.969 142 R CA -0.797 55.315 56.100 0.020 0.000 0.898 142 R CB 1.989 32.295 30.300 0.010 0.000 1.183 142 R HN -0.053 nan 8.270 nan 0.000 0.456 143 L N 2.725 123.964 121.223 0.028 0.000 2.397 143 L HA 0.204 4.544 4.340 0.000 0.000 0.271 143 L C 0.902 177.785 176.870 0.021 0.000 1.148 143 L CA -0.594 54.263 54.840 0.028 0.000 0.825 143 L CB 0.547 42.616 42.059 0.017 0.000 1.117 143 L HN 0.768 nan 8.230 nan 0.000 0.456 144 C N 1.386 120.702 119.300 0.026 0.000 2.705 144 C HA 0.403 4.863 4.460 0.000 0.000 0.382 144 C C 1.725 176.720 174.990 0.007 0.000 1.322 144 C CA -0.316 58.714 59.018 0.020 0.000 2.290 144 C CB 0.340 28.098 27.740 0.030 0.000 2.650 144 C HN 0.966 nan 8.230 nan 0.000 0.695 145 A N 0.347 123.169 122.820 0.004 0.000 2.209 145 A HA 0.016 4.337 4.320 0.000 0.000 0.212 145 A C 2.013 179.593 177.584 -0.006 0.000 1.158 145 A CA 1.426 53.462 52.037 -0.002 0.000 0.742 145 A CB -0.600 18.400 19.000 -0.001 0.000 0.790 145 A HN 0.982 nan 8.150 nan 0.000 0.472 146 E N -0.902 119.296 120.200 -0.004 0.000 2.389 146 E HA 0.215 4.565 4.350 0.000 0.000 0.199 146 E C 2.171 178.757 176.600 -0.023 0.000 0.978 146 E CA 0.442 56.836 56.400 -0.010 0.000 0.912 146 E CB -0.009 29.690 29.700 -0.001 0.000 0.907 146 E HN 0.549 nan 8.360 nan 0.000 0.494 147 A N 1.090 123.898 122.820 -0.021 0.000 1.865 147 A HA -0.193 4.127 4.320 0.000 0.000 0.217 147 A C 2.420 179.959 177.584 -0.075 0.000 1.191 147 A CA 1.493 53.503 52.037 -0.045 0.000 0.623 147 A CB -0.892 18.095 19.000 -0.022 0.000 0.826 147 A HN 0.121 nan 8.150 nan 0.000 0.444 148 V N 0.434 120.318 119.914 -0.050 0.000 2.324 148 V HA -0.260 3.860 4.120 0.000 0.000 0.250 148 V C 2.467 178.525 176.094 -0.059 0.000 1.060 148 V CA 2.251 64.519 62.300 -0.052 0.000 1.042 148 V CB -0.814 30.991 31.823 -0.029 0.000 0.650 148 V HN 0.547 nan 8.190 nan 0.000 0.450 149 E N 0.079 120.251 120.200 -0.047 0.000 2.216 149 E HA -0.031 4.319 4.350 0.000 0.000 0.192 149 E C 2.306 178.873 176.600 -0.054 0.000 0.988 149 E CA 1.234 57.608 56.400 -0.042 0.000 0.834 149 E CB -0.340 29.343 29.700 -0.028 0.000 0.772 149 E HN 0.600 nan 8.360 nan 0.000 0.479 150 A N 0.933 123.711 122.820 -0.070 0.000 1.897 150 A HA -0.102 4.219 4.320 0.000 0.000 0.215 150 A C 2.165 179.674 177.584 -0.126 0.000 1.181 150 A CA 0.821 52.807 52.037 -0.085 0.000 0.620 150 A CB -0.366 18.582 19.000 -0.086 0.000 0.821 150 A HN 0.128 nan 8.150 nan 0.000 0.443 151 L N -0.430 120.687 121.223 -0.177 0.000 2.093 151 L HA -0.042 4.298 4.340 0.000 0.000 0.208 151 L C 2.250 179.043 176.870 -0.128 0.000 1.085 151 L CA 1.856 56.556 54.840 -0.232 0.000 0.755 151 L CB -0.498 41.384 42.059 -0.295 0.000 0.904 151 L HN 0.280 nan 8.230 nan 0.000 0.435 152 K N -1.214 119.134 120.400 -0.086 0.000 2.288 152 K HA 0.055 4.375 4.320 0.000 0.000 0.201 152 K C 1.884 178.459 176.600 -0.042 0.000 1.048 152 K CA 0.913 57.169 56.287 -0.052 0.000 0.956 152 K CB -0.023 32.453 32.500 -0.039 0.000 0.746 152 K HN 0.289 nan 8.250 nan 0.000 0.461 153 A N -0.135 122.656 122.820 -0.048 0.000 2.169 153 A HA 0.046 4.366 4.320 0.000 0.000 0.210 153 A C 1.442 179.007 177.584 -0.032 0.000 1.168 153 A CA 0.423 52.439 52.037 -0.034 0.000 0.813 153 A CB 0.249 19.231 19.000 -0.031 0.000 0.861 153 A HN 0.187 nan 8.150 nan 0.000 0.481 154 Q N -2.080 117.693 119.800 -0.045 0.000 2.210 154 Q HA 0.203 4.543 4.340 0.000 0.000 0.252 154 Q C -0.401 175.586 176.000 -0.022 0.000 0.811 154 Q CA -0.019 55.764 55.803 -0.034 0.000 0.953 154 Q CB 0.913 29.625 28.738 -0.042 0.000 1.136 154 Q HN 0.530 nan 8.270 nan 0.000 0.491 155 C N 1.791 121.071 119.300 -0.033 0.000 2.397 155 C HA 0.494 4.954 4.460 0.000 0.000 0.343 155 C C 0.689 175.686 174.990 0.011 0.000 1.188 155 C CA -1.247 57.772 59.018 0.001 0.000 1.992 155 C CB 1.173 28.910 27.740 -0.005 0.000 2.358 155 C HN 0.325 nan 8.230 nan 0.000 0.518 156 V N 1.934 121.867 119.914 0.031 0.000 2.763 156 V HA 0.542 4.662 4.120 0.000 0.000 0.306 156 V C 0.458 176.566 176.094 0.023 0.000 1.059 156 V CA -0.186 62.128 62.300 0.025 0.000 1.138 156 V CB -0.022 31.819 31.823 0.030 0.000 0.940 156 V HN 1.077 nan 8.190 nan 0.000 0.489 157 A N 4.192 127.020 122.820 0.014 0.000 2.327 157 A HA 0.501 4.821 4.320 0.000 0.000 0.283 157 A C 0.782 178.373 177.584 0.012 0.000 1.127 157 A CA -0.215 51.828 52.037 0.010 0.000 0.810 157 A CB -0.259 18.743 19.000 0.003 0.000 1.066 157 A HN 1.462 nan 8.150 nan 0.000 0.492 158 N N -0.098 118.608 118.700 0.010 0.000 2.714 158 N HA -0.110 4.630 4.740 0.000 0.000 0.253 158 N C -2.586 172.931 175.510 0.011 0.000 1.024 158 N CA 1.007 54.060 53.050 0.005 0.000 0.726 158 N CB -1.573 36.915 38.487 0.002 0.000 0.908 158 N HN 0.574 nan 8.380 nan 0.000 0.542 159 P HA 0.198 nan 4.420 nan 0.000 0.276 159 P C 0.446 177.757 177.300 0.019 0.000 1.244 159 P CA -0.163 62.951 63.100 0.023 0.000 0.801 159 P CB 0.884 32.605 31.700 0.035 0.000 1.006 160 D N -0.278 120.137 120.400 0.025 0.000 2.149 160 D HA -0.022 4.618 4.640 0.000 0.000 0.201 160 D C 0.630 176.952 176.300 0.036 0.000 0.972 160 D CA 1.428 55.448 54.000 0.033 0.000 0.835 160 D CB -0.131 40.693 40.800 0.040 0.000 0.966 160 D HN 0.266 nan 8.370 nan 0.000 0.476 161 V N -0.672 119.262 119.914 0.033 0.000 2.569 161 V HA 0.577 4.698 4.120 0.000 0.000 0.301 161 V C -0.948 175.164 176.094 0.031 0.000 1.044 161 V CA -1.053 61.267 62.300 0.033 0.000 0.874 161 V CB 1.938 33.779 31.823 0.031 0.000 1.002 161 V HN -0.194 nan 8.190 nan 0.000 0.424 162 Q N 3.526 123.344 119.800 0.030 0.000 2.333 162 Q HA 0.684 5.024 4.340 0.000 0.000 0.268 162 Q C -1.285 174.715 176.000 -0.000 0.000 1.007 162 Q CA -0.429 55.395 55.803 0.034 0.000 0.810 162 Q CB 2.026 30.801 28.738 0.062 0.000 1.264 162 Q HN 0.827 nan 8.270 nan 0.000 0.452 163 V N 4.683 124.584 119.914 -0.021 0.000 2.465 163 V HA 0.554 4.674 4.120 0.000 0.000 0.279 163 V C -0.397 175.572 176.094 -0.208 0.000 1.045 163 V CA -0.569 61.690 62.300 -0.068 0.000 0.938 163 V CB 1.425 33.226 31.823 -0.037 0.000 0.986 163 V HN 0.658 nan 8.190 nan 0.000 0.467 164 V N 6.175 125.935 119.914 -0.257 0.000 2.588 164 V HA 0.539 4.659 4.120 0.000 0.000 0.304 164 V C -0.411 175.528 176.094 -0.258 0.000 1.042 164 V CA -0.540 61.449 62.300 -0.519 0.000 0.877 164 V CB 2.158 33.704 31.823 -0.462 0.000 0.996 164 V HN 0.751 nan 8.190 nan 0.000 0.425 165 I N 3.345 123.775 120.570 -0.233 0.000 2.465 165 I HA 0.715 4.885 4.170 0.000 0.000 0.291 165 I C -0.648 175.428 176.117 -0.069 0.000 1.014 165 I CA 0.126 61.432 61.300 0.008 0.000 1.093 165 I CB 2.044 40.185 38.000 0.235 0.000 1.267 165 I HN 0.733 nan 8.210 nan 0.000 0.431 166 S N 4.639 120.305 115.700 -0.057 0.000 2.570 166 S HA 0.322 4.792 4.470 0.000 0.000 0.286 166 S C 0.479 175.070 174.600 -0.015 0.000 1.099 166 S CA -0.668 57.379 58.200 -0.254 0.000 0.913 166 S CB 1.495 64.561 63.200 -0.223 0.000 1.085 166 S HN 0.767 nan 8.310 nan 0.000 0.480 167 D N 2.622 122.999 120.400 -0.039 0.000 2.183 167 D HA 0.104 4.744 4.640 0.000 0.000 0.203 167 D C 1.482 177.746 176.300 -0.060 0.000 0.969 167 D CA 1.354 55.374 54.000 0.034 0.000 0.842 167 D CB -1.132 39.695 40.800 0.044 0.000 0.957 167 D HN 0.928 nan 8.370 nan 0.000 0.484 168 G N 1.621 110.343 108.800 -0.131 0.000 2.665 168 G HA2 -0.369 3.591 3.960 0.000 0.000 0.326 168 G HA3 -0.369 3.591 3.960 0.000 0.000 0.326 168 G C 0.824 175.694 174.900 -0.049 0.000 1.231 168 G CA 0.807 45.886 45.100 -0.036 0.000 0.992 168 G HN 0.410 nan 8.290 nan 0.000 0.549 169 L N 0.622 121.898 121.223 0.090 0.000 2.616 169 L HA 0.492 4.832 4.340 0.000 0.000 0.229 169 L C 1.050 177.947 176.870 0.044 0.000 1.110 169 L CA 0.913 55.827 54.840 0.124 0.000 0.884 169 L CB 0.648 42.805 42.059 0.163 0.000 1.115 169 L HN 0.435 nan 8.230 nan 0.000 0.481 170 S N -1.475 114.231 115.700 0.010 0.000 2.673 170 S HA 0.186 4.656 4.470 0.000 0.000 0.256 170 S C 0.812 175.387 174.600 -0.042 0.000 1.141 170 S CA -0.462 57.728 58.200 -0.018 0.000 1.109 170 S CB 1.116 64.308 63.200 -0.014 0.000 1.101 170 S HN 0.074 nan 8.310 nan 0.000 0.471 171 T N 3.299 117.809 114.554 -0.074 0.000 2.699 171 T HA -0.136 4.215 4.350 0.000 0.000 0.268 171 T C 1.191 175.800 174.700 -0.152 0.000 1.036 171 T CA 1.898 63.926 62.100 -0.120 0.000 1.147 171 T CB -0.348 68.424 68.868 -0.159 0.000 0.862 171 T HN 0.612 nan 8.240 nan 0.000 0.446 172 D N 1.090 121.413 120.400 -0.128 0.000 2.158 172 D HA -0.061 4.580 4.640 0.000 0.000 0.197 172 D C 2.276 178.523 176.300 -0.087 0.000 0.995 172 D CA 1.182 55.107 54.000 -0.126 0.000 0.846 172 D CB -0.490 40.251 40.800 -0.098 0.000 0.941 172 D HN 0.430 nan 8.370 nan 0.000 0.456 173 A N 1.030 123.818 122.820 -0.054 0.000 1.978 173 A HA -0.166 4.154 4.320 0.000 0.000 0.220 173 A C 2.180 179.784 177.584 0.033 0.000 1.170 173 A CA 1.363 53.394 52.037 -0.009 0.000 0.636 173 A CB -0.566 18.438 19.000 0.006 0.000 0.810 173 A HN 0.395 nan 8.150 nan 0.000 0.448 174 I N -3.643 116.938 120.570 0.018 0.000 3.035 174 I HA -0.005 4.165 4.170 0.000 0.000 0.271 174 I C 1.958 178.108 176.117 0.055 0.000 1.190 174 I CA 1.487 62.846 61.300 0.098 0.000 1.472 174 I CB -1.710 36.383 38.000 0.154 0.000 1.116 174 I HN 0.073 nan 8.210 nan 0.000 0.443 175 T N 2.332 116.768 114.554 -0.197 0.000 2.770 175 T HA -0.013 4.337 4.350 0.000 0.000 0.263 175 T C 2.251 176.932 174.700 -0.033 0.000 1.039 175 T CA 1.465 63.346 62.100 -0.365 0.000 1.142 175 T CB -0.206 68.293 68.868 -0.615 0.000 0.868 175 T HN 0.171 nan 8.240 nan 0.000 0.435 176 V N 2.613 122.511 119.914 -0.027 0.000 2.490 176 V HA -0.114 4.007 4.120 0.000 0.000 0.250 176 V C 2.096 178.249 176.094 0.097 0.000 1.061 176 V CA 1.366 63.686 62.300 0.033 0.000 1.064 176 V CB -0.474 31.355 31.823 0.011 0.000 0.670 176 V HN 0.474 nan 8.190 nan 0.000 0.461 177 N N -1.630 117.145 118.700 0.126 0.000 2.356 177 N HA 0.003 4.744 4.740 0.000 0.000 0.178 177 N C 1.575 177.185 175.510 0.166 0.000 1.075 177 N CA 0.406 53.534 53.050 0.131 0.000 0.889 177 N CB 0.134 38.690 38.487 0.115 0.000 0.999 177 N HN 0.610 nan 8.380 nan 0.000 0.464 178 Y N 2.394 122.774 120.300 0.135 0.000 2.109 178 Y HA -0.173 4.377 4.550 0.000 0.000 0.285 178 Y C 2.410 178.376 175.900 0.110 0.000 1.131 178 Y CA 1.746 59.947 58.100 0.168 0.000 1.121 178 Y CB -0.121 38.543 38.460 0.341 0.000 0.987 178 Y HN -0.112 nan 8.280 nan 0.000 0.495 179 E N 0.678 121.003 120.200 0.208 0.000 2.267 179 E HA -0.232 4.118 4.350 0.000 0.000 0.197 179 E C 1.916 178.490 176.600 -0.043 0.000 0.998 179 E CA 1.631 58.064 56.400 0.055 0.000 0.830 179 E CB -0.237 29.544 29.700 0.134 0.000 0.751 179 E HN 0.701 nan 8.360 nan 0.000 0.491 180 E N -0.927 119.263 120.200 -0.018 0.000 2.276 180 E HA 0.028 4.379 4.350 0.000 0.000 0.193 180 E C 1.939 178.506 176.600 -0.055 0.000 0.983 180 E CA 0.471 56.858 56.400 -0.022 0.000 0.861 180 E CB 0.105 29.813 29.700 0.014 0.000 0.817 180 E HN 0.425 nan 8.360 nan 0.000 0.485 181 I N 0.127 120.645 120.570 -0.086 0.000 2.927 181 I HA -0.080 4.090 4.170 0.000 0.000 0.268 181 I C 1.969 177.996 176.117 -0.151 0.000 1.153 181 I CA 0.106 61.353 61.300 -0.089 0.000 1.459 181 I CB 0.201 38.173 38.000 -0.046 0.000 1.149 181 I HN 0.134 nan 8.210 nan 0.000 0.443 182 L N 2.191 123.234 121.223 -0.299 0.000 2.005 182 L HA 0.008 4.348 4.340 0.000 0.000 0.207 182 L C -0.447 176.288 176.870 -0.224 0.000 1.072 182 L CA 2.317 56.943 54.840 -0.356 0.000 0.744 182 L CB -2.308 39.251 42.059 -0.832 0.000 0.895 182 L HN 0.123 nan 8.230 nan 0.000 0.433 183 P HA -0.080 nan 4.420 nan 0.000 0.215 183 P C -1.445 175.809 177.300 -0.077 0.000 1.157 183 P CA 1.717 64.747 63.100 -0.117 0.000 0.868 183 P CB -1.238 30.404 31.700 -0.096 0.000 0.788 184 P HA -0.107 nan 4.420 nan 0.000 0.221 184 P C 1.696 178.970 177.300 -0.043 0.000 1.150 184 P CA 0.889 63.960 63.100 -0.048 0.000 0.800 184 P CB -0.312 31.362 31.700 -0.043 0.000 0.787 185 L N -0.037 121.153 121.223 -0.054 0.000 1.970 185 L HA -0.087 4.254 4.340 0.000 0.000 0.212 185 L C 2.359 179.210 176.870 -0.032 0.000 1.071 185 L CA 2.181 56.996 54.840 -0.042 0.000 0.751 185 L CB -1.409 40.619 42.059 -0.051 0.000 0.889 185 L HN -0.185 nan 8.230 nan 0.000 0.432 186 M N -1.097 118.481 119.600 -0.038 0.000 2.595 186 M HA 0.054 4.534 4.480 0.000 0.000 0.248 186 M C 1.991 178.280 176.300 -0.018 0.000 1.119 186 M CA 0.775 56.062 55.300 -0.023 0.000 1.079 186 M CB -0.444 32.143 32.600 -0.022 0.000 1.472 186 M HN 0.467 nan 8.290 nan 0.000 0.501 187 A N 1.015 123.821 122.820 -0.024 0.000 1.855 187 A HA 0.087 4.407 4.320 0.000 0.000 0.213 187 A C 2.358 179.934 177.584 -0.013 0.000 1.195 187 A CA 1.633 53.659 52.037 -0.018 0.000 0.610 187 A CB -1.361 17.627 19.000 -0.022 0.000 0.837 187 A HN 0.473 nan 8.150 nan 0.000 0.444 188 G N 0.075 108.866 108.800 -0.015 0.000 2.469 188 G HA2 -0.219 3.742 3.960 0.000 0.000 0.219 188 G HA3 -0.219 3.742 3.960 0.000 0.000 0.219 188 G C 1.565 176.462 174.900 -0.005 0.000 1.150 188 G CA 1.197 46.290 45.100 -0.010 0.000 0.763 188 G HN 0.417 nan 8.290 nan 0.000 0.561 189 L N -0.330 120.890 121.223 -0.004 0.000 2.046 189 L HA -0.031 4.309 4.340 0.000 0.000 0.208 189 L C 3.009 179.882 176.870 0.005 0.000 1.077 189 L CA 1.165 56.006 54.840 0.002 0.000 0.747 189 L CB -0.279 41.782 42.059 0.004 0.000 0.896 189 L HN 0.076 nan 8.230 nan 0.000 0.432 190 K N 0.214 120.615 120.400 0.002 0.000 2.044 190 K HA -0.058 4.262 4.320 0.000 0.000 0.204 190 K C 0.881 177.482 176.600 0.002 0.000 1.049 190 K CA 0.732 57.021 56.287 0.004 0.000 0.945 190 K CB -0.027 32.475 32.500 0.003 0.000 0.724 190 K HN 0.306 nan 8.250 nan 0.000 0.440 191 Q N 0.492 120.291 119.800 -0.001 0.000 2.489 191 Q HA 0.218 4.558 4.340 0.000 0.000 0.231 191 Q C -0.944 175.056 176.000 -0.001 0.000 1.273 191 Q CA -0.021 55.781 55.803 -0.002 0.000 0.898 191 Q CB 0.214 28.949 28.738 -0.004 0.000 1.545 191 Q HN 0.300 nan 8.270 nan 0.000 0.538 192 A N 1.726 124.547 122.820 0.001 0.000 2.225 192 A HA 0.195 4.515 4.320 0.000 0.000 0.254 192 A C 0.319 177.906 177.584 0.005 0.000 1.329 192 A CA 0.140 52.179 52.037 0.002 0.000 0.692 192 A CB -1.543 17.457 19.000 0.000 0.000 1.195 192 A HN 0.983 nan 8.150 nan 0.000 0.297 193 G N -0.820 107.984 108.800 0.007 0.000 2.441 193 G HA2 0.625 4.585 3.960 0.000 0.000 0.222 193 G HA3 0.625 4.585 3.960 0.000 0.000 0.222 193 G C -0.522 174.385 174.900 0.013 0.000 1.254 193 G CA 0.351 45.458 45.100 0.011 0.000 0.959 193 G HN 1.883 nan 8.290 nan 0.000 0.474 194 L N -1.275 119.957 121.223 0.016 0.000 3.405 194 L HA 0.615 4.955 4.340 0.000 0.000 0.222 194 L C -0.143 176.738 176.870 0.018 0.000 1.828 194 L CA -0.272 54.578 54.840 0.017 0.000 1.858 194 L CB 0.284 42.355 42.059 0.020 0.000 1.819 194 L HN 0.584 nan 8.230 nan 0.000 0.563 195 K N 0.912 121.325 120.400 0.021 0.000 2.228 195 K HA 0.379 4.699 4.320 0.000 0.000 0.284 195 K C -1.322 175.292 176.600 0.024 0.000 1.088 195 K CA -0.124 56.176 56.287 0.021 0.000 0.941 195 K CB 0.122 32.635 32.500 0.022 0.000 1.158 195 K HN 0.228 nan 8.250 nan 0.000 0.438 196 V N 4.367 124.295 119.914 0.023 0.000 2.408 196 V HA 0.188 4.308 4.120 0.000 0.000 0.267 196 V C 0.997 177.111 176.094 0.034 0.000 1.047 196 V CA -0.415 61.900 62.300 0.025 0.000 0.937 196 V CB 1.047 32.882 31.823 0.020 0.000 0.999 196 V HN 0.913 nan 8.190 nan 0.000 0.472 197 G N 3.465 112.291 108.800 0.043 0.000 2.667 197 G HA2 0.317 4.278 3.960 0.000 0.000 0.250 197 G HA3 0.317 4.278 3.960 0.000 0.000 0.250 197 G C 0.325 175.271 174.900 0.076 0.000 1.212 197 G CA 0.049 45.187 45.100 0.062 0.000 0.874 197 G HN 0.751 nan 8.290 nan 0.000 0.561 198 T N 0.986 115.603 114.554 0.104 0.000 2.749 198 T HA 0.483 4.833 4.350 0.000 0.000 0.295 198 T C -2.022 172.801 174.700 0.205 0.000 0.936 198 T CA -1.612 60.562 62.100 0.124 0.000 1.060 198 T CB 1.353 70.284 68.868 0.105 0.000 0.904 198 T HN 0.339 nan 8.240 nan 0.000 0.500 199 P HA 0.395 nan 4.420 nan 0.000 0.275 199 P C -0.930 176.508 177.300 0.231 0.000 1.228 199 P CA -0.343 62.823 63.100 0.110 0.000 0.786 199 P CB 0.355 32.097 31.700 0.070 0.000 0.927 200 F N -0.231 119.782 119.950 0.106 0.000 2.686 200 F HA 0.641 5.168 4.527 0.000 0.000 0.311 200 F C -1.971 173.936 175.800 0.179 0.000 1.128 200 F CA -1.709 56.364 58.000 0.122 0.000 0.946 200 F CB 1.016 40.063 39.000 0.078 0.000 1.336 200 F HN 0.161 nan 8.300 nan 0.000 0.457 201 F N 2.545 122.647 119.950 0.254 0.000 2.411 201 F HA 0.725 5.252 4.527 0.000 0.000 0.352 201 F C -1.161 174.773 175.800 0.224 0.000 1.123 201 F CA -0.950 57.131 58.000 0.135 0.000 1.044 201 F CB 1.403 40.453 39.000 0.084 0.000 1.135 201 F HN 0.426 nan 8.300 nan 0.000 0.461 202 V N 7.299 126.921 119.914 -0.486 0.000 2.350 202 V HA 0.353 4.474 4.120 0.000 0.000 0.276 202 V C 0.223 175.792 176.094 -0.874 0.000 1.028 202 V CA -0.741 61.320 62.300 -0.399 0.000 0.860 202 V CB 1.005 32.766 31.823 -0.104 0.000 0.990 202 V HN 0.716 nan 8.190 nan 0.000 0.453 203 R N 3.567 123.709 120.500 -0.597 0.000 2.543 203 R HA 0.233 4.574 4.340 0.000 0.000 0.277 203 R C -0.386 175.727 176.300 -0.310 0.000 1.074 203 R CA -0.052 55.724 56.100 -0.540 0.000 1.076 203 R CB 0.066 30.183 30.300 -0.304 0.000 0.993 203 R HN 0.664 nan 8.270 nan 0.000 0.459 204 Y N -0.808 119.346 120.300 -0.244 0.000 3.389 204 Y HA -0.213 4.337 4.550 0.000 0.000 0.213 204 Y C 0.467 176.381 175.900 0.022 0.000 1.272 204 Y CA 0.919 58.867 58.100 -0.253 0.000 1.444 204 Y CB -2.083 36.369 38.460 -0.013 0.000 1.445 204 Y HN 0.772 nan 8.280 nan 0.000 0.583 205 G N 0.750 109.569 108.800 0.032 0.000 2.420 205 G HA2 0.694 4.654 3.960 0.000 0.000 0.284 205 G HA3 0.694 4.654 3.960 0.000 0.000 0.284 205 G C -0.028 175.009 174.900 0.229 0.000 1.177 205 G CA -1.039 44.124 45.100 0.105 0.000 0.841 205 G HN 0.215 nan 8.290 nan 0.000 0.527 206 R N 0.854 121.439 120.500 0.142 0.000 2.854 206 R HA 0.345 4.686 4.340 0.000 0.000 0.271 206 R C 1.448 177.724 176.300 -0.039 0.000 0.996 206 R CA -0.668 55.465 56.100 0.054 0.000 0.961 206 R CB 1.790 32.091 30.300 0.001 0.000 1.182 206 R HN 0.449 nan 8.270 nan 0.000 0.479 207 V N -0.064 119.763 119.914 -0.146 0.000 2.324 207 V HA -0.280 3.840 4.120 0.000 0.000 0.250 207 V C 1.603 177.626 176.094 -0.119 0.000 1.060 207 V CA 1.543 63.706 62.300 -0.228 0.000 1.042 207 V CB -0.561 30.905 31.823 -0.595 0.000 0.650 207 V HN 0.702 nan 8.190 nan 0.000 0.450 208 K N -0.101 120.241 120.400 -0.097 0.000 2.442 208 K HA 0.126 4.446 4.320 0.000 0.000 0.198 208 K C 2.001 178.591 176.600 -0.018 0.000 1.044 208 K CA 1.458 57.716 56.287 -0.050 0.000 0.948 208 K CB -0.358 32.114 32.500 -0.045 0.000 0.762 208 K HN 0.590 nan 8.250 nan 0.000 0.472 209 I N 2.017 122.582 120.570 -0.009 0.000 2.756 209 I HA -0.235 3.935 4.170 0.000 0.000 0.262 209 I C 2.110 178.246 176.117 0.032 0.000 1.225 209 I CA 1.118 62.429 61.300 0.018 0.000 1.472 209 I CB 0.006 38.026 38.000 0.033 0.000 1.094 209 I HN 0.239 nan 8.210 nan 0.000 0.454 210 E N -0.357 119.856 120.200 0.022 0.000 2.418 210 E HA -0.193 4.157 4.350 0.000 0.000 0.197 210 E C 1.038 177.657 176.600 0.033 0.000 1.026 210 E CA 0.732 57.153 56.400 0.036 0.000 0.862 210 E CB -0.093 29.625 29.700 0.030 0.000 0.799 210 E HN 0.450 nan 8.360 nan 0.000 0.518 211 D N 1.344 121.757 120.400 0.021 0.000 2.149 211 D HA -0.160 4.480 4.640 0.000 0.000 0.206 211 D C 1.926 178.236 176.300 0.016 0.000 0.967 211 D CA 0.940 54.949 54.000 0.015 0.000 0.848 211 D CB -0.305 40.500 40.800 0.009 0.000 0.998 211 D HN 0.296 nan 8.370 nan 0.000 0.474 212 Q N 0.457 120.268 119.800 0.019 0.000 2.061 212 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 212 Q C 2.323 178.342 176.000 0.031 0.000 0.984 212 Q CA 1.093 56.908 55.803 0.020 0.000 0.846 212 Q CB -0.139 28.611 28.738 0.020 0.000 0.902 212 Q HN 0.251 nan 8.270 nan 0.000 0.421 213 I N 0.163 120.767 120.570 0.057 0.000 2.163 213 I HA -0.249 3.921 4.170 0.000 0.000 0.243 213 I C 2.280 178.440 176.117 0.071 0.000 1.085 213 I CA 1.282 62.639 61.300 0.095 0.000 1.347 213 I CB -0.585 37.522 38.000 0.178 0.000 1.044 213 I HN 0.406 nan 8.210 nan 0.000 0.408 214 G N -0.222 108.607 108.800 0.047 0.000 2.443 214 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 214 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 214 G C 1.534 176.434 174.900 0.000 0.000 1.131 214 G CA 0.379 45.491 45.100 0.019 0.000 0.775 214 G HN 0.409 nan 8.290 nan 0.000 0.547 215 E N -0.185 120.017 120.200 0.002 0.000 2.076 215 E HA 0.023 4.374 4.350 0.000 0.000 0.190 215 E C 2.463 179.061 176.600 -0.003 0.000 0.979 215 E CA 0.284 56.680 56.400 -0.006 0.000 0.807 215 E CB -0.025 29.672 29.700 -0.004 0.000 0.761 215 E HN 0.456 nan 8.360 nan 0.000 0.454 216 I N 0.863 121.435 120.570 0.003 0.000 2.252 216 I HA -0.232 3.938 4.170 0.000 0.000 0.245 216 I C 2.062 178.178 176.117 -0.002 0.000 1.102 216 I CA 1.021 62.319 61.300 -0.003 0.000 1.385 216 I CB 0.082 38.078 38.000 -0.008 0.000 1.064 216 I HN 0.067 nan 8.210 nan 0.000 0.414 217 L N 0.022 121.251 121.223 0.011 0.000 2.585 217 L HA 0.249 4.589 4.340 0.000 0.000 0.226 217 L C 1.320 178.194 176.870 0.008 0.000 1.113 217 L CA 0.266 55.116 54.840 0.017 0.000 0.876 217 L CB -0.240 41.848 42.059 0.049 0.000 1.072 217 L HN 0.424 nan 8.230 nan 0.000 0.468 218 G N 1.418 110.216 108.800 -0.003 0.000 2.305 218 G HA2 -0.289 3.671 3.960 0.000 0.000 0.287 218 G HA3 -0.289 3.671 3.960 0.000 0.000 0.287 218 G C 0.382 175.265 174.900 -0.028 0.000 1.036 218 G CA 0.257 45.345 45.100 -0.020 0.000 0.887 218 G HN 0.490 nan 8.290 nan 0.000 0.505 219 A N -0.313 122.493 122.820 -0.023 0.000 2.450 219 A HA 0.625 4.945 4.320 0.000 0.000 0.255 219 A C 1.549 179.076 177.584 -0.095 0.000 1.096 219 A CA 0.535 52.555 52.037 -0.029 0.000 0.778 219 A CB 0.489 19.490 19.000 0.002 0.000 1.031 219 A HN 0.257 nan 8.150 nan 0.000 0.494 220 K N 1.413 121.755 120.400 -0.098 0.000 2.057 220 K HA 0.006 4.326 4.320 0.000 0.000 0.206 220 K C 0.335 176.808 176.600 -0.211 0.000 1.050 220 K CA 1.073 57.237 56.287 -0.206 0.000 0.935 220 K CB -0.418 32.051 32.500 -0.051 0.000 0.715 220 K HN 0.482 nan 8.250 nan 0.000 0.439 221 V N 1.276 121.168 119.914 -0.037 0.000 2.656 221 V HA 0.303 4.423 4.120 0.000 0.000 0.307 221 V C -0.640 175.465 176.094 0.018 0.000 1.051 221 V CA -0.979 61.337 62.300 0.026 0.000 0.893 221 V CB 2.516 34.396 31.823 0.095 0.000 0.999 221 V HN -0.226 nan 8.190 nan 0.000 0.426 222 V N 5.702 125.632 119.914 0.027 0.000 2.487 222 V HA 0.565 4.685 4.120 0.000 0.000 0.298 222 V C -0.347 175.770 176.094 0.038 0.000 1.028 222 V CA -0.527 61.791 62.300 0.028 0.000 0.860 222 V CB 1.811 33.651 31.823 0.028 0.000 0.991 222 V HN 0.782 nan 8.190 nan 0.000 0.427 223 I N 5.717 126.301 120.570 0.024 0.000 2.433 223 I HA 0.734 4.904 4.170 0.000 0.000 0.292 223 I C -1.671 174.455 176.117 0.016 0.000 1.001 223 I CA -0.921 60.396 61.300 0.029 0.000 1.119 223 I CB 1.843 39.856 38.000 0.021 0.000 1.289 223 I HN 0.617 nan 8.210 nan 0.000 0.438 224 L N 8.061 129.317 121.223 0.055 0.000 2.372 224 L HA 0.531 4.872 4.340 0.000 0.000 0.274 224 L C -1.510 175.418 176.870 0.097 0.000 0.988 224 L CA -0.320 54.556 54.840 0.059 0.000 0.833 224 L CB 1.552 43.666 42.059 0.091 0.000 1.236 224 L HN 0.603 nan 8.230 nan 0.000 0.410 225 L N 6.249 127.513 121.223 0.068 0.000 2.260 225 L HA 0.681 5.021 4.340 0.000 0.000 0.289 225 L C -0.457 176.482 176.870 0.114 0.000 1.057 225 L CA -0.672 54.225 54.840 0.095 0.000 0.811 225 L CB 1.419 43.535 42.059 0.095 0.000 1.184 225 L HN 0.481 nan 8.230 nan 0.000 0.429 226 V N 2.512 122.510 119.914 0.140 0.000 2.808 226 V HA 0.665 4.785 4.120 0.000 0.000 0.308 226 V C 0.252 176.423 176.094 0.129 0.000 1.099 226 V CA -0.359 62.019 62.300 0.130 0.000 0.920 226 V CB 2.190 34.102 31.823 0.148 0.000 1.014 226 V HN 0.769 nan 8.190 nan 0.000 0.425 227 G N 5.266 114.120 108.800 0.091 0.000 2.313 227 G HA2 0.357 4.317 3.960 0.000 0.000 0.250 227 G HA3 0.357 4.317 3.960 0.000 0.000 0.250 227 G C 0.003 174.959 174.900 0.094 0.000 1.281 227 G CA 0.073 45.215 45.100 0.070 0.000 0.917 227 G HN 0.996 nan 8.290 nan 0.000 0.501 228 E N 2.893 123.147 120.200 0.090 0.000 2.318 228 E HA 0.282 4.632 4.350 0.000 0.000 0.265 228 E C 0.453 177.092 176.600 0.065 0.000 1.069 228 E CA -1.021 55.438 56.400 0.099 0.000 0.893 228 E CB 1.143 30.904 29.700 0.102 0.000 1.076 228 E HN 0.573 nan 8.360 nan 0.000 0.414 229 R N 1.367 121.910 120.500 0.071 0.000 2.638 229 R HA 0.085 4.425 4.340 0.000 0.000 0.268 229 R C -2.385 173.933 176.300 0.029 0.000 1.006 229 R CA -0.905 55.229 56.100 0.057 0.000 1.088 229 R CB -0.886 29.450 30.300 0.059 0.000 0.950 229 R HN 0.295 nan 8.270 nan 0.000 0.419 230 P HA 0.170 nan 4.420 nan 0.000 0.275 230 P C -0.102 177.194 177.300 -0.007 0.000 1.227 230 P CA -0.079 63.016 63.100 -0.009 0.000 0.781 230 P CB 0.872 32.565 31.700 -0.012 0.000 0.906 231 G N 1.470 110.253 108.800 -0.029 0.000 2.580 231 G HA2 0.151 4.111 3.960 0.000 0.000 0.278 231 G HA3 0.151 4.111 3.960 0.000 0.000 0.278 231 G C 0.866 175.742 174.900 -0.041 0.000 1.212 231 G CA -0.714 44.369 45.100 -0.029 0.000 0.939 231 G HN 0.561 nan 8.290 nan 0.000 0.513 232 L N -0.131 121.052 121.223 -0.066 0.000 2.012 232 L HA -0.023 4.317 4.340 0.000 0.000 0.210 232 L C 2.300 179.108 176.870 -0.103 0.000 1.073 232 L CA 2.056 56.827 54.840 -0.116 0.000 0.748 232 L CB -0.222 41.679 42.059 -0.262 0.000 0.891 232 L HN 0.652 nan 8.230 nan 0.000 0.431 233 G N -1.780 106.968 108.800 -0.087 0.000 3.192 233 G HA2 0.053 4.014 3.960 0.000 0.000 0.239 233 G HA3 0.053 4.014 3.960 0.000 0.000 0.239 233 G C 0.131 174.999 174.900 -0.053 0.000 1.084 233 G CA -0.063 44.997 45.100 -0.066 0.000 0.784 233 G HN 0.295 nan 8.290 nan 0.000 0.540 234 Q N 0.158 119.919 119.800 -0.066 0.000 2.320 234 Q HA 0.409 4.749 4.340 0.000 0.000 0.272 234 Q C -1.293 174.643 176.000 -0.106 0.000 1.023 234 Q CA -0.434 55.314 55.803 -0.091 0.000 0.855 234 Q CB 1.591 30.258 28.738 -0.119 0.000 1.367 234 Q HN -0.046 nan 8.270 nan 0.000 0.406 235 S N 2.831 118.463 115.700 -0.112 0.000 2.819 235 S HA 0.157 4.627 4.470 0.000 0.000 0.249 235 S C 0.264 174.792 174.600 -0.119 0.000 1.030 235 S CA -0.250 57.890 58.200 -0.100 0.000 1.052 235 S CB 0.434 63.592 63.200 -0.071 0.000 1.017 235 S HN 0.634 nan 8.310 nan 0.000 0.576 236 E N 1.451 121.544 120.200 -0.179 0.000 2.478 236 E HA 0.118 4.468 4.350 0.000 0.000 0.194 236 E C 0.349 176.840 176.600 -0.181 0.000 1.045 236 E CA -0.035 56.275 56.400 -0.151 0.000 0.868 236 E CB 0.285 29.923 29.700 -0.103 0.000 0.885 236 E HN 0.159 nan 8.360 nan 0.000 0.505 237 S N 1.389 116.910 115.700 -0.300 0.000 2.465 237 S HA 0.160 4.630 4.470 0.000 0.000 0.280 237 S C -0.449 174.150 174.600 -0.001 0.000 1.232 237 S CA -0.405 57.674 58.200 -0.202 0.000 1.066 237 S CB 0.089 63.169 63.200 -0.200 0.000 0.929 237 S HN 0.097 nan 8.310 nan 0.000 0.494 238 L N 5.081 126.351 121.223 0.079 0.000 2.325 238 L HA 0.667 5.007 4.340 0.000 0.000 0.278 238 L C -0.065 176.845 176.870 0.066 0.000 1.023 238 L CA 0.178 55.065 54.840 0.078 0.000 0.811 238 L CB 2.093 44.204 42.059 0.087 0.000 1.249 238 L HN 0.620 nan 8.230 nan 0.000 0.431 239 S N 1.830 117.566 115.700 0.059 0.000 2.689 239 S HA 0.629 5.100 4.470 0.000 0.000 0.306 239 S C -1.439 173.142 174.600 -0.032 0.000 1.104 239 S CA -0.557 57.627 58.200 -0.027 0.000 0.973 239 S CB 1.630 64.781 63.200 -0.082 0.000 1.121 239 S HN 0.815 nan 8.310 nan 0.000 0.523 240 C N 2.457 121.660 119.300 -0.162 0.000 2.408 240 C HA 0.776 5.236 4.460 0.000 0.000 0.321 240 C C -1.844 172.993 174.990 -0.254 0.000 1.245 240 C CA -0.608 58.353 59.018 -0.096 0.000 1.523 240 C CB -0.771 26.935 27.740 -0.055 0.000 2.178 240 C HN 0.825 nan 8.230 nan 0.000 0.488 241 Y N 3.992 124.304 120.300 0.019 0.000 2.331 241 Y HA 0.660 5.210 4.550 0.000 0.000 0.334 241 Y C 0.431 176.342 175.900 0.019 0.000 0.960 241 Y CA -0.181 57.931 58.100 0.021 0.000 1.130 241 Y CB 1.766 40.239 38.460 0.022 0.000 1.164 241 Y HN 0.985 nan 8.280 nan 0.000 0.458 242 A N 2.839 125.743 122.820 0.139 0.000 2.414 242 A HA 0.931 5.251 4.320 0.000 0.000 0.306 242 A C -1.516 176.129 177.584 0.102 0.000 1.054 242 A CA -0.753 51.342 52.037 0.096 0.000 0.724 242 A CB 1.096 20.132 19.000 0.060 0.000 1.267 242 A HN 0.499 nan 8.150 nan 0.000 0.418 243 V N 0.308 120.278 119.914 0.093 0.000 2.789 243 V HA 0.443 4.563 4.120 0.000 0.000 0.311 243 V C -0.814 175.351 176.094 0.118 0.000 1.073 243 V CA -0.771 61.590 62.300 0.102 0.000 0.921 243 V CB 1.375 33.242 31.823 0.074 0.000 1.009 243 V HN 0.868 nan 8.190 nan 0.000 0.426 244 Y N 2.461 122.778 120.300 0.028 0.000 2.393 244 Y HA 0.394 4.944 4.550 0.000 0.000 0.338 244 Y C 1.164 177.078 175.900 0.024 0.000 1.029 244 Y CA 0.587 58.701 58.100 0.024 0.000 1.239 244 Y CB 0.911 39.383 38.460 0.019 0.000 1.170 244 Y HN 0.949 nan 8.280 nan 0.000 0.515 245 S N 6.155 121.510 115.700 -0.575 0.000 3.447 245 S HA -0.152 4.318 4.470 0.000 0.000 0.371 245 S C -2.446 172.052 174.600 -0.169 0.000 0.951 245 S CA 0.236 58.151 58.200 -0.476 0.000 1.269 245 S CB -1.664 61.082 63.200 -0.757 0.000 0.919 245 S HN 0.666 nan 8.310 nan 0.000 0.516 246 P HA 0.505 nan 4.420 nan 0.000 0.272 246 P C -0.001 177.286 177.300 -0.022 0.000 1.223 246 P CA -0.227 62.860 63.100 -0.022 0.000 0.784 246 P CB 0.666 32.364 31.700 -0.002 0.000 0.923 247 R N 1.259 121.757 120.500 -0.004 0.000 2.621 247 R HA 0.415 4.755 4.340 0.000 0.000 0.284 247 R C 1.451 177.753 176.300 0.003 0.000 0.998 247 R CA -0.474 55.624 56.100 -0.003 0.000 0.895 247 R CB 0.999 31.299 30.300 -0.001 0.000 1.195 247 R HN 0.322 nan 8.270 nan 0.000 0.450 248 M N 1.397 120.998 119.600 0.002 0.000 2.108 248 M HA -0.091 4.389 4.480 0.000 0.000 0.261 248 M C 1.572 177.874 176.300 0.003 0.000 1.066 248 M CA 2.369 57.671 55.300 0.002 0.000 1.107 248 M CB -0.071 32.530 32.600 0.001 0.000 1.356 248 M HN 0.718 nan 8.290 nan 0.000 0.406 249 A N -0.697 122.125 122.820 0.003 0.000 2.238 249 A HA 0.005 4.325 4.320 0.000 0.000 0.208 249 A C 1.974 179.561 177.584 0.006 0.000 1.177 249 A CA 1.395 53.434 52.037 0.004 0.000 0.804 249 A CB -0.593 18.409 19.000 0.003 0.000 0.823 249 A HN 0.590 nan 8.150 nan 0.000 0.482 250 T N -5.589 108.970 114.554 0.009 0.000 3.105 250 T HA 0.131 4.481 4.350 0.000 0.000 0.257 250 T C 0.871 175.582 174.700 0.018 0.000 0.949 250 T CA 0.777 62.885 62.100 0.013 0.000 0.959 250 T CB -0.514 68.363 68.868 0.016 0.000 1.205 250 T HN 0.121 nan 8.240 nan 0.000 0.496 251 T N 3.335 117.900 114.554 0.019 0.000 2.916 251 T HA 0.516 4.866 4.350 0.000 0.000 0.303 251 T C 0.162 174.875 174.700 0.022 0.000 1.025 251 T CA 0.010 62.126 62.100 0.026 0.000 1.142 251 T CB 0.266 69.151 68.868 0.028 0.000 0.947 251 T HN 0.645 nan 8.240 nan 0.000 0.544 252 V N 2.780 122.711 119.914 0.027 0.000 3.096 252 V HA 0.658 4.778 4.120 0.000 0.000 0.319 252 V C 1.398 177.511 176.094 0.031 0.000 1.103 252 V CA -0.798 61.516 62.300 0.024 0.000 1.016 252 V CB 1.479 33.316 31.823 0.023 0.000 1.090 252 V HN 0.748 nan 8.190 nan 0.000 0.449 253 E N 1.666 121.883 120.200 0.029 0.000 2.118 253 E HA -0.079 4.271 4.350 0.000 0.000 0.195 253 E C 1.966 178.602 176.600 0.059 0.000 0.992 253 E CA 2.210 58.635 56.400 0.041 0.000 0.804 253 E CB -0.644 29.076 29.700 0.033 0.000 0.741 253 E HN 0.978 nan 8.360 nan 0.000 0.458 254 A N 0.551 123.400 122.820 0.048 0.000 2.121 254 A HA -0.143 4.177 4.320 0.000 0.000 0.218 254 A C 1.449 179.064 177.584 0.052 0.000 1.154 254 A CA 1.476 53.542 52.037 0.048 0.000 0.679 254 A CB -0.359 18.663 19.000 0.036 0.000 0.795 254 A HN 0.139 nan 8.150 nan 0.000 0.458 255 D N -0.095 120.338 120.400 0.055 0.000 2.371 255 D HA -0.016 4.624 4.640 0.000 0.000 0.221 255 D C 0.677 177.024 176.300 0.077 0.000 0.986 255 D CA 0.553 54.590 54.000 0.063 0.000 0.899 255 D CB 0.008 40.846 40.800 0.064 0.000 0.902 255 D HN 0.490 nan 8.370 nan 0.000 0.530 256 R N 0.008 120.561 120.500 0.087 0.000 2.486 256 R HA 0.412 4.752 4.340 0.000 0.000 0.286 256 R C -0.047 176.305 176.300 0.086 0.000 0.999 256 R CA -0.323 55.842 56.100 0.109 0.000 0.993 256 R CB 1.215 31.615 30.300 0.168 0.000 1.084 256 R HN -0.170 nan 8.270 nan 0.000 0.487 257 T N 1.156 115.750 114.554 0.068 0.000 2.799 257 T HA 0.195 4.545 4.350 0.000 0.000 0.286 257 T C -0.429 174.257 174.700 -0.023 0.000 0.973 257 T CA -0.456 61.658 62.100 0.024 0.000 1.035 257 T CB 0.950 69.826 68.868 0.014 0.000 0.932 257 T HN 0.549 nan 8.240 nan 0.000 0.469 258 C N 4.588 123.842 119.300 -0.078 0.000 2.355 258 C HA 0.802 5.262 4.460 0.000 0.000 0.332 258 C C -0.186 174.692 174.990 -0.186 0.000 1.255 258 C CA -0.906 57.968 59.018 -0.240 0.000 1.792 258 C CB -0.902 26.687 27.740 -0.251 0.000 2.300 258 C HN 0.986 nan 8.230 nan 0.000 0.515 259 I N 6.094 126.527 120.570 -0.229 0.000 2.466 259 I HA 0.415 4.585 4.170 0.000 0.000 0.279 259 I C 0.275 176.304 176.117 -0.146 0.000 1.033 259 I CA 0.463 61.678 61.300 -0.141 0.000 1.123 259 I CB 1.169 39.115 38.000 -0.088 0.000 1.237 259 I HN 0.909 nan 8.210 nan 0.000 0.460 260 S N 3.575 119.211 115.700 -0.106 0.000 2.758 260 S HA 0.548 5.018 4.470 0.000 0.000 0.292 260 S C 0.239 174.842 174.600 0.005 0.000 1.131 260 S CA -0.415 57.746 58.200 -0.065 0.000 0.997 260 S CB 1.135 64.304 63.200 -0.050 0.000 1.111 260 S HN 0.751 nan 8.310 nan 0.000 0.552 261 N N -0.688 118.051 118.700 0.065 0.000 2.740 261 N HA -0.134 4.606 4.740 0.000 0.000 0.248 261 N C -1.085 174.522 175.510 0.163 0.000 1.062 261 N CA 0.708 53.854 53.050 0.160 0.000 0.704 261 N CB -1.621 36.929 38.487 0.105 0.000 0.968 261 N HN 0.642 nan 8.380 nan 0.000 0.547 262 I N 1.238 121.900 120.570 0.155 0.000 2.379 262 I HA 0.283 4.453 4.170 0.000 0.000 0.290 262 I C 0.711 176.974 176.117 0.243 0.000 1.063 262 I CA -0.001 61.362 61.300 0.105 0.000 1.351 262 I CB 0.138 38.173 38.000 0.060 0.000 1.410 262 I HN 0.407 nan 8.210 nan 0.000 0.505 263 H N 2.602 121.675 119.070 0.004 0.000 2.882 263 H HA 0.070 4.626 4.556 0.000 0.000 0.258 263 H C -0.214 175.117 175.328 0.005 0.000 1.435 263 H CA -0.805 55.248 56.048 0.008 0.000 1.190 263 H CB 0.159 29.926 29.762 0.008 0.000 1.800 263 H HN 0.197 nan 8.280 nan 0.000 0.452 264 Q N 0.598 120.422 119.800 0.040 0.000 2.234 264 Q HA 0.086 4.426 4.340 0.000 0.000 0.206 264 Q C 1.865 177.799 176.000 -0.110 0.000 0.980 264 Q CA 2.293 58.083 55.803 -0.022 0.000 0.869 264 Q CB -0.467 28.296 28.738 0.042 0.000 0.912 264 Q HN 0.782 nan 8.270 nan 0.000 0.436 265 G N -1.940 106.737 108.800 -0.206 0.000 3.088 265 G HA2 0.335 4.295 3.960 0.000 0.000 0.217 265 G HA3 0.335 4.295 3.960 0.000 0.000 0.217 265 G C 0.635 175.307 174.900 -0.380 0.000 1.159 265 G CA 0.338 45.333 45.100 -0.174 0.000 0.760 265 G HN 0.449 nan 8.290 nan 0.000 0.550 266 G N -0.511 107.846 108.800 -0.738 0.000 3.069 266 G HA2 0.366 4.327 3.960 0.000 0.000 0.205 266 G HA3 0.366 4.327 3.960 0.000 0.000 0.205 266 G C -0.305 174.444 174.900 -0.251 0.000 1.771 266 G CA 0.098 44.946 45.100 -0.421 0.000 0.739 266 G HN 0.070 nan 8.290 nan 0.000 0.784 267 T N 3.104 117.539 114.554 -0.198 0.000 2.727 267 T HA 0.536 4.886 4.350 0.000 0.000 0.298 267 T C -2.558 172.084 174.700 -0.098 0.000 0.942 267 T CA -1.137 60.896 62.100 -0.112 0.000 0.997 267 T CB 1.204 70.032 68.868 -0.067 0.000 0.917 267 T HN -0.050 nan 8.240 nan 0.000 0.487 268 P HA 0.088 nan 4.420 nan 0.000 0.262 268 P C -1.954 175.330 177.300 -0.027 0.000 1.182 268 P CA -1.158 61.913 63.100 -0.049 0.000 0.761 268 P CB 0.362 32.039 31.700 -0.039 0.000 0.795 269 P HA -0.210 nan 4.420 nan 0.000 0.216 269 P C 1.397 178.688 177.300 -0.015 0.000 1.157 269 P CA 1.312 64.410 63.100 -0.002 0.000 0.880 269 P CB -0.208 31.501 31.700 0.014 0.000 0.791 270 V N 0.368 120.272 119.914 -0.016 0.000 2.255 270 V HA -0.280 3.840 4.120 0.000 0.000 0.247 270 V C 2.555 178.636 176.094 -0.022 0.000 1.051 270 V CA 2.369 64.657 62.300 -0.021 0.000 1.018 270 V CB -1.366 30.447 31.823 -0.017 0.000 0.641 270 V HN 0.269 nan 8.190 nan 0.000 0.445 271 E N 0.605 120.792 120.200 -0.022 0.000 2.106 271 E HA -0.195 4.155 4.350 0.000 0.000 0.192 271 E C 2.146 178.732 176.600 -0.024 0.000 0.984 271 E CA 1.330 57.717 56.400 -0.023 0.000 0.806 271 E CB -0.276 29.409 29.700 -0.026 0.000 0.750 271 E HN 0.538 nan 8.360 nan 0.000 0.458 272 A N 1.384 124.190 122.820 -0.024 0.000 1.933 272 A HA -0.044 4.276 4.320 0.000 0.000 0.218 272 A C 2.465 180.036 177.584 -0.022 0.000 1.175 272 A CA 1.669 53.692 52.037 -0.023 0.000 0.628 272 A CB -0.834 18.154 19.000 -0.020 0.000 0.814 272 A HN 0.444 nan 8.150 nan 0.000 0.444 273 A N -0.191 122.615 122.820 -0.024 0.000 1.978 273 A HA 0.124 4.444 4.320 0.000 0.000 0.220 273 A C 2.417 179.987 177.584 -0.022 0.000 1.170 273 A CA 2.076 54.097 52.037 -0.027 0.000 0.636 273 A CB -0.811 18.168 19.000 -0.035 0.000 0.810 273 A HN 1.037 nan 8.150 nan 0.000 0.448 274 A N -0.353 122.455 122.820 -0.021 0.000 1.968 274 A HA 0.100 4.420 4.320 0.000 0.000 0.217 274 A C 2.280 179.855 177.584 -0.015 0.000 1.169 274 A CA 1.627 53.654 52.037 -0.017 0.000 0.638 274 A CB -0.940 18.050 19.000 -0.016 0.000 0.812 274 A HN 1.188 nan 8.150 nan 0.000 0.446 275 V N -1.480 118.424 119.914 -0.017 0.000 2.719 275 V HA -0.087 4.034 4.120 0.000 0.000 0.252 275 V C 1.995 178.080 176.094 -0.014 0.000 1.065 275 V CA 1.794 64.084 62.300 -0.016 0.000 1.086 275 V CB -0.572 31.239 31.823 -0.020 0.000 0.700 275 V HN 0.464 nan 8.190 nan 0.000 0.467 276 I N -0.062 120.499 120.570 -0.015 0.000 2.333 276 I HA -0.082 4.088 4.170 0.000 0.000 0.246 276 I C 2.571 178.685 176.117 -0.005 0.000 1.106 276 I CA 1.289 62.583 61.300 -0.011 0.000 1.411 276 I CB -0.336 37.656 38.000 -0.013 0.000 1.082 276 I HN 0.186 nan 8.210 nan 0.000 0.420 277 V N 1.048 120.958 119.914 -0.007 0.000 2.287 277 V HA -0.367 3.754 4.120 0.000 0.000 0.248 277 V C 2.366 178.460 176.094 -0.000 0.000 1.053 277 V CA 2.404 64.702 62.300 -0.003 0.000 1.027 277 V CB -0.692 31.127 31.823 -0.007 0.000 0.646 277 V HN 0.577 nan 8.190 nan 0.000 0.447 278 D N -0.162 120.236 120.400 -0.004 0.000 2.104 278 D HA -0.214 4.426 4.640 0.000 0.000 0.194 278 D C 2.216 178.516 176.300 -0.001 0.000 0.994 278 D CA 1.892 55.890 54.000 -0.004 0.000 0.830 278 D CB 0.051 40.846 40.800 -0.007 0.000 0.959 278 D HN 0.336 nan 8.370 nan 0.000 0.452 279 L N 1.312 122.534 121.223 -0.001 0.000 2.012 279 L HA -0.137 4.203 4.340 0.000 0.000 0.210 279 L C 2.523 179.401 176.870 0.013 0.000 1.073 279 L CA 2.456 57.297 54.840 0.002 0.000 0.748 279 L CB -0.998 41.061 42.059 0.000 0.000 0.891 279 L HN 0.097 nan 8.230 nan 0.000 0.431 280 A N 0.504 123.336 122.820 0.019 0.000 1.873 280 A HA -0.321 3.999 4.320 0.000 0.000 0.218 280 A C 2.233 179.839 177.584 0.036 0.000 1.193 280 A CA 2.674 54.731 52.037 0.034 0.000 0.629 280 A CB -0.801 18.217 19.000 0.030 0.000 0.826 280 A HN 0.706 nan 8.150 nan 0.000 0.447 281 K N -0.902 119.511 120.400 0.021 0.000 2.283 281 K HA -0.032 4.288 4.320 0.000 0.000 0.202 281 K C 1.985 178.589 176.600 0.007 0.000 1.048 281 K CA 1.228 57.526 56.287 0.018 0.000 0.948 281 K CB -0.169 32.337 32.500 0.011 0.000 0.742 281 K HN 0.366 nan 8.250 nan 0.000 0.458 282 R N 0.501 121.001 120.500 -0.000 0.000 2.115 282 R HA 0.136 4.476 4.340 0.000 0.000 0.226 282 R C 2.255 178.536 176.300 -0.032 0.000 1.100 282 R CA 1.379 57.469 56.100 -0.016 0.000 0.980 282 R CB -0.191 30.100 30.300 -0.015 0.000 0.875 282 R HN 0.221 nan 8.270 nan 0.000 0.445 283 M N 0.068 119.662 119.600 -0.011 0.000 2.175 283 M HA -0.150 4.330 4.480 0.000 0.000 0.264 283 M C 1.903 178.158 176.300 -0.075 0.000 1.063 283 M CA 1.572 56.856 55.300 -0.026 0.000 1.119 283 M CB -0.070 32.576 32.600 0.077 0.000 1.377 283 M HN 0.125 nan 8.290 nan 0.000 0.415 284 L N -0.592 120.646 121.223 0.024 0.000 2.131 284 L HA -0.136 4.204 4.340 0.000 0.000 0.206 284 L C 2.184 179.042 176.870 -0.020 0.000 1.087 284 L CA 1.057 55.935 54.840 0.063 0.000 0.767 284 L CB -0.444 41.672 42.059 0.095 0.000 0.917 284 L HN 0.272 nan 8.230 nan 0.000 0.441 285 E N -0.064 120.114 120.200 -0.037 0.000 2.051 285 E HA -0.240 4.110 4.350 0.000 0.000 0.192 285 E C 2.045 178.589 176.600 -0.094 0.000 0.991 285 E CA 1.163 57.535 56.400 -0.047 0.000 0.799 285 E CB 0.011 29.691 29.700 -0.033 0.000 0.748 285 E HN 0.494 nan 8.360 nan 0.000 0.449 286 Q N 0.095 119.811 119.800 -0.138 0.000 2.425 286 Q HA 0.046 4.386 4.340 0.000 0.000 0.204 286 Q C -0.302 175.522 176.000 -0.293 0.000 0.933 286 Q CA 0.047 55.750 55.803 -0.166 0.000 0.939 286 Q CB 0.323 28.983 28.738 -0.130 0.000 1.044 286 Q HN 0.103 nan 8.270 nan 0.000 0.513 287 K N -0.578 119.516 120.400 -0.510 0.000 3.012 287 K HA -0.219 4.102 4.320 0.000 0.000 0.259 287 K C -0.608 175.365 176.600 -1.045 0.000 0.989 287 K CA 0.521 56.168 56.287 -1.066 0.000 0.728 287 K CB -1.688 30.554 32.500 -0.430 0.000 1.260 287 K HN 0.286 nan 8.250 nan 0.000 0.480 288 A N 0.052 122.445 122.820 -0.711 0.000 2.605 288 A HA 0.716 5.036 4.320 0.000 0.000 0.294 288 A C -0.599 176.930 177.584 -0.090 0.000 1.062 288 A CA -0.112 51.771 52.037 -0.256 0.000 0.682 288 A CB 1.694 20.608 19.000 -0.144 0.000 1.278 288 A HN 0.312 nan 8.150 nan 0.000 0.410 289 S N -0.299 115.417 115.700 0.026 0.000 2.661 289 S HA 0.883 5.353 4.470 0.000 0.000 0.285 289 S C 0.853 175.478 174.600 0.042 0.000 1.138 289 S CA 0.273 58.504 58.200 0.051 0.000 0.855 289 S CB 0.977 64.243 63.200 0.110 0.000 1.136 289 S HN 2.783 nan 8.310 nan 0.000 0.484 290 G N 1.456 110.279 108.800 0.037 0.000 2.672 290 G HA2 -0.317 3.643 3.960 0.000 0.000 0.332 290 G HA3 -0.317 3.643 3.960 0.000 0.000 0.332 290 G C 0.602 175.515 174.900 0.021 0.000 1.213 290 G CA 0.588 45.707 45.100 0.033 0.000 0.980 290 G HN 0.973 nan 8.290 nan 0.000 0.548 291 I N 3.414 124.000 120.570 0.026 0.000 3.646 291 I HA 0.119 4.289 4.170 0.000 0.000 0.301 291 I C 1.255 177.379 176.117 0.012 0.000 1.276 291 I CA 0.733 62.044 61.300 0.018 0.000 1.254 291 I CB -1.129 36.884 38.000 0.022 0.000 1.020 291 I HN 0.459 nan 8.210 nan 0.000 0.473 292 N N 0.032 118.738 118.700 0.009 0.000 2.204 292 N HA 0.187 4.927 4.740 0.000 0.000 0.219 292 N C 0.142 175.641 175.510 -0.019 0.000 1.151 292 N CA -0.018 53.030 53.050 -0.003 0.000 0.867 292 N CB 0.896 39.384 38.487 0.001 0.000 1.043 292 N HN 0.250 nan 8.380 nan 0.000 0.516 293 M N 1.350 120.941 119.600 -0.015 0.000 2.300 293 M HA 0.164 4.644 4.480 0.000 0.000 0.348 293 M C 0.916 177.205 176.300 -0.019 0.000 1.151 293 M CA -0.494 54.791 55.300 -0.024 0.000 1.046 293 M CB 1.621 34.210 32.600 -0.019 0.000 1.647 293 M HN -0.007 nan 8.290 nan 0.000 0.451 294 T N 0.808 115.348 114.554 -0.024 0.000 2.663 294 T HA 0.174 4.524 4.350 0.000 0.000 0.325 294 T C 0.660 175.351 174.700 -0.014 0.000 1.059 294 T CA -0.516 61.573 62.100 -0.018 0.000 1.039 294 T CB 0.368 69.224 68.868 -0.020 0.000 0.996 294 T HN 0.909 nan 8.240 nan 0.000 0.539 295 R N 0.000 120.493 120.500 -0.011 0.000 2.786 295 R HA 0.000 4.340 4.340 0.000 0.000 0.208 295 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 295 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 295 R HN 0.000 nan 8.270 nan 0.000 0.535