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 2cz3_1_A DATA FIRST_RESID 4 DATA SEQUENCE GKPILYSYFR SSCSWRVRIA LALKGIDYEI VPIXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXQVPALK IDGITIVQSL AIXEYLEETR PIPRLLPQDP QKRAIVRXIS DATA SEQUENCE DLIASGIQPL QNLSVLKQVG QENQXQWAQK VITSGFNALE KILQSTAGKY DATA SEQUENCE CVGDEVSXAD VCLVPQVANA ERFKVDLSPY PTISHINKEL LALEVFQVSH DATA SEQUENCE PRRQPDTPAE LR 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 4 G C 0.000 174.918 174.900 0.031 0.000 0.946 4 G CA 0.000 45.115 45.100 0.024 0.000 0.502 5 K N 1.074 121.494 120.400 0.033 0.000 2.375 5 K HA 0.760 5.081 4.320 0.001 0.000 0.249 5 K C -3.115 173.520 176.600 0.059 0.000 0.942 5 K CA -1.735 54.579 56.287 0.045 0.000 0.806 5 K CB 2.667 35.189 32.500 0.037 0.000 1.227 5 K HN -0.035 nan 8.250 nan 0.000 0.430 6 P HA 0.051 nan 4.420 nan 0.000 0.269 6 P C -0.951 176.410 177.300 0.101 0.000 1.211 6 P CA -0.018 63.137 63.100 0.091 0.000 0.781 6 P CB 0.344 32.106 31.700 0.104 0.000 0.877 7 I N 1.710 122.328 120.570 0.079 0.000 2.439 7 I HA 0.240 4.410 4.170 0.001 0.000 0.285 7 I C -0.598 175.543 176.117 0.041 0.000 1.021 7 I CA -0.877 60.438 61.300 0.026 0.000 1.091 7 I CB 1.564 39.537 38.000 -0.045 0.000 1.242 7 I HN 0.129 nan 8.210 nan 0.000 0.439 8 L N 7.967 129.227 121.223 0.062 0.000 2.257 8 L HA 0.424 4.764 4.340 0.001 0.000 0.290 8 L C -1.049 175.815 176.870 -0.010 0.000 1.044 8 L CA -0.026 54.854 54.840 0.068 0.000 0.810 8 L CB 0.205 42.296 42.059 0.053 0.000 1.193 8 L HN 0.280 nan 8.230 nan 0.000 0.425 9 Y N 3.937 124.279 120.300 0.069 0.000 2.393 9 Y HA 0.486 5.036 4.550 0.001 0.000 0.338 9 Y C 0.789 176.742 175.900 0.088 0.000 1.029 9 Y CA 0.395 58.538 58.100 0.073 0.000 1.239 9 Y CB 1.140 39.628 38.460 0.047 0.000 1.170 9 Y HN 0.694 nan 8.280 nan 0.000 0.515 10 S N 3.442 119.271 115.700 0.215 0.000 2.618 10 S HA 0.645 5.115 4.470 0.001 0.000 0.277 10 S C -2.201 172.561 174.600 0.270 0.000 1.138 10 S CA -0.622 57.700 58.200 0.205 0.000 0.844 10 S CB 1.259 64.562 63.200 0.171 0.000 1.127 10 S HN 0.447 nan 8.310 nan 0.000 0.474 11 Y N 3.484 123.834 120.300 0.084 0.000 2.406 11 Y HA 0.437 4.987 4.550 0.001 0.000 0.340 11 Y C 0.579 176.492 175.900 0.023 0.000 0.975 11 Y CA -1.886 56.248 58.100 0.056 0.000 1.056 11 Y CB 1.051 39.502 38.460 -0.015 0.000 1.210 11 Y HN 0.755 nan 8.280 nan 0.000 0.448 12 F N 3.114 122.802 119.950 -0.438 0.000 2.202 12 F HA -0.058 4.470 4.527 0.001 0.000 0.301 12 F C 1.578 177.083 175.800 -0.491 0.000 1.082 12 F CA 1.685 59.438 58.000 -0.412 0.000 1.313 12 F CB -0.148 38.654 39.000 -0.329 0.000 1.024 12 F HN 0.481 nan 8.300 nan 0.000 0.495 13 R N 0.778 120.242 120.500 -1.727 0.000 2.280 13 R HA 0.145 4.486 4.340 0.001 0.000 0.195 13 R C 0.769 176.841 176.300 -0.380 0.000 0.935 13 R CA 0.349 55.817 56.100 -1.053 0.000 1.033 13 R CB -0.017 29.550 30.300 -1.223 0.000 0.964 13 R HN 0.283 nan 8.270 nan 0.000 0.489 14 S N 0.301 115.882 115.700 -0.199 0.000 2.481 14 S HA -0.015 4.456 4.470 0.001 0.000 0.282 14 S C 1.319 175.979 174.600 0.099 0.000 1.243 14 S CA 0.007 58.252 58.200 0.076 0.000 1.078 14 S CB 0.945 64.253 63.200 0.181 0.000 0.916 14 S HN 0.432 nan 8.310 nan 0.000 0.495 15 S N 4.155 119.933 115.700 0.130 0.000 2.399 15 S HA -0.134 4.337 4.470 0.001 0.000 0.231 15 S C 1.967 176.667 174.600 0.166 0.000 1.022 15 S CA 1.239 59.553 58.200 0.188 0.000 0.983 15 S CB -1.099 62.196 63.200 0.159 0.000 0.803 15 S HN 0.829 nan 8.310 nan 0.000 0.480 16 C N 1.755 121.128 119.300 0.122 0.000 2.429 16 C HA 0.026 4.487 4.460 0.001 0.000 0.277 16 C C 3.259 178.314 174.990 0.109 0.000 1.262 16 C CA 0.993 60.067 59.018 0.094 0.000 1.733 16 C CB -1.654 26.131 27.740 0.074 0.000 2.010 16 C HN 0.656 nan 8.230 nan 0.000 0.483 17 S N -0.587 115.194 115.700 0.135 0.000 2.382 17 S HA -0.189 4.281 4.470 0.001 0.000 0.228 17 S C 1.503 176.222 174.600 0.199 0.000 1.027 17 S CA 1.233 59.518 58.200 0.142 0.000 0.991 17 S CB -0.362 62.925 63.200 0.145 0.000 0.823 17 S HN 0.800 nan 8.310 nan 0.000 0.469 18 W N 3.039 124.340 121.300 0.001 0.000 2.381 18 W HA 0.016 4.676 4.660 0.001 0.000 0.301 18 W C 2.079 178.582 176.519 -0.027 0.000 1.205 18 W CA 0.661 58.000 57.345 -0.011 0.000 1.285 18 W CB -0.808 28.639 29.460 -0.021 0.000 1.133 18 W HN 0.193 nan 8.180 nan 0.000 0.521 19 R N -0.391 120.166 120.500 0.095 0.000 2.113 19 R HA -0.217 4.124 4.340 0.001 0.000 0.244 19 R C 2.008 178.281 176.300 -0.044 0.000 1.142 19 R CA 2.439 58.507 56.100 -0.055 0.000 0.953 19 R CB -1.116 29.169 30.300 -0.023 0.000 0.860 19 R HN 0.103 nan 8.270 nan 0.000 0.438 20 V N 0.717 120.631 119.914 0.000 0.000 2.453 20 V HA -0.186 3.935 4.120 0.001 0.000 0.247 20 V C 2.245 178.281 176.094 -0.098 0.000 1.048 20 V CA 1.584 63.853 62.300 -0.051 0.000 1.049 20 V CB -0.494 31.303 31.823 -0.044 0.000 0.672 20 V HN 0.303 nan 8.190 nan 0.000 0.457 21 R N -0.270 120.228 120.500 -0.002 0.000 2.115 21 R HA -0.036 4.305 4.340 0.001 0.000 0.230 21 R C 2.223 178.546 176.300 0.038 0.000 1.111 21 R CA 1.406 57.528 56.100 0.036 0.000 0.976 21 R CB -0.358 30.087 30.300 0.242 0.000 0.870 21 R HN 0.437 nan 8.270 nan 0.000 0.445 22 I N 0.459 121.017 120.570 -0.020 0.000 2.252 22 I HA -0.210 3.961 4.170 0.001 0.000 0.245 22 I C 2.519 178.500 176.117 -0.227 0.000 1.102 22 I CA 1.178 62.333 61.300 -0.241 0.000 1.385 22 I CB -0.266 37.401 38.000 -0.555 0.000 1.064 22 I HN 0.146 nan 8.210 nan 0.000 0.414 23 A N 0.466 123.185 122.820 -0.168 0.000 1.968 23 A HA -0.073 4.248 4.320 0.001 0.000 0.217 23 A C 2.262 179.785 177.584 -0.103 0.000 1.169 23 A CA 1.135 53.094 52.037 -0.131 0.000 0.638 23 A CB -0.606 18.336 19.000 -0.097 0.000 0.812 23 A HN 0.348 nan 8.150 nan 0.000 0.446 24 L N -0.870 120.279 121.223 -0.123 0.000 2.044 24 L HA -0.128 4.212 4.340 0.001 0.000 0.205 24 L C 3.105 179.974 176.870 -0.001 0.000 1.075 24 L CA 1.057 55.831 54.840 -0.111 0.000 0.747 24 L CB -0.503 41.343 42.059 -0.356 0.000 0.903 24 L HN 0.395 nan 8.230 nan 0.000 0.435 25 A N -0.130 122.709 122.820 0.031 0.000 1.940 25 A HA -0.243 4.077 4.320 0.001 0.000 0.219 25 A C 2.245 179.824 177.584 -0.008 0.000 1.176 25 A CA 1.836 53.906 52.037 0.054 0.000 0.631 25 A CB -0.759 18.269 19.000 0.048 0.000 0.814 25 A HN 0.363 nan 8.150 nan 0.000 0.446 26 L N -0.661 120.522 121.223 -0.067 0.000 2.046 26 L HA -0.098 4.243 4.340 0.001 0.000 0.208 26 L C 1.618 178.465 176.870 -0.038 0.000 1.077 26 L CA 1.727 56.522 54.840 -0.075 0.000 0.747 26 L CB -0.191 41.794 42.059 -0.123 0.000 0.896 26 L HN 0.090 nan 8.230 nan 0.000 0.432 27 K N 0.535 120.917 120.400 -0.031 0.000 2.551 27 K HA 0.175 4.495 4.320 0.001 0.000 0.192 27 K C 1.246 177.849 176.600 0.005 0.000 1.027 27 K CA 0.709 56.986 56.287 -0.016 0.000 1.059 27 K CB -0.761 31.729 32.500 -0.017 0.000 0.831 27 K HN 0.510 nan 8.250 nan 0.000 0.508 28 G N 1.997 110.806 108.800 0.016 0.000 2.203 28 G HA2 -0.282 3.679 3.960 0.001 0.000 0.263 28 G HA3 -0.282 3.679 3.960 0.001 0.000 0.263 28 G C 0.169 175.100 174.900 0.051 0.000 1.012 28 G CA 0.145 45.264 45.100 0.032 0.000 0.749 28 G HN 0.371 nan 8.290 nan 0.000 0.512 29 I N 0.835 121.446 120.570 0.068 0.000 2.396 29 I HA 0.211 4.382 4.170 0.001 0.000 0.289 29 I C 0.362 176.586 176.117 0.177 0.000 1.056 29 I CA -0.590 60.768 61.300 0.096 0.000 1.365 29 I CB 0.899 38.946 38.000 0.078 0.000 1.407 29 I HN 0.039 nan 8.210 nan 0.000 0.509 30 D N 6.901 127.381 120.400 0.134 0.000 2.308 30 D HA 0.277 4.917 4.640 0.001 0.000 0.251 30 D C -0.953 175.463 176.300 0.193 0.000 1.127 30 D CA 0.307 54.379 54.000 0.120 0.000 0.876 30 D CB 0.493 41.314 40.800 0.036 0.000 1.176 30 D HN 0.357 nan 8.370 nan 0.000 0.446 31 Y N 0.011 120.312 120.300 0.002 0.000 2.638 31 Y HA 0.596 5.146 4.550 0.001 0.000 0.339 31 Y C -0.709 175.182 175.900 -0.015 0.000 1.084 31 Y CA -1.408 56.690 58.100 -0.003 0.000 1.068 31 Y CB 0.988 39.450 38.460 0.003 0.000 1.294 31 Y HN 0.263 nan 8.280 nan 0.000 0.480 32 E N 1.565 121.795 120.200 0.050 0.000 2.179 32 E HA 0.554 4.904 4.350 0.001 0.000 0.275 32 E C -1.600 175.006 176.600 0.011 0.000 0.945 32 E CA -0.776 55.592 56.400 -0.054 0.000 0.792 32 E CB 1.270 30.948 29.700 -0.037 0.000 1.125 32 E HN 0.686 nan 8.360 nan 0.000 0.397 33 I N 4.370 124.908 120.570 -0.054 0.000 2.339 33 I HA 0.241 4.412 4.170 0.001 0.000 0.290 33 I C -0.831 175.243 176.117 -0.073 0.000 0.994 33 I CA -0.994 60.306 61.300 -0.000 0.000 1.191 33 I CB 1.683 39.697 38.000 0.023 0.000 1.343 33 I HN 0.316 nan 8.210 nan 0.000 0.458 34 V N 8.885 128.704 119.914 -0.159 0.000 2.311 34 V HA 0.314 4.434 4.120 0.001 0.000 0.275 34 V C -1.975 174.090 176.094 -0.049 0.000 1.022 34 V CA -1.548 60.641 62.300 -0.184 0.000 0.830 34 V CB 1.159 32.703 31.823 -0.465 0.000 1.012 34 V HN 0.577 nan 8.190 nan 0.000 0.452 35 P HA 0.462 nan 4.420 nan 0.000 0.276 35 P C -0.798 176.598 177.300 0.160 0.000 1.244 35 P CA -0.172 63.007 63.100 0.132 0.000 0.801 35 P CB 1.941 33.721 31.700 0.133 0.000 1.006 59 V N -0.771 119.161 119.914 0.029 0.000 2.735 59 V HA 0.865 4.986 4.120 0.001 0.000 0.310 59 V C -2.566 173.572 176.094 0.073 0.000 1.061 59 V CA -1.908 60.437 62.300 0.074 0.000 0.913 59 V CB 1.724 33.620 31.823 0.122 0.000 1.005 59 V HN 0.694 nan 8.190 nan 0.000 0.428 60 P HA 0.599 nan 4.420 nan 0.000 0.274 60 P C -0.622 176.717 177.300 0.066 0.000 1.231 60 P CA -0.046 63.107 63.100 0.088 0.000 0.790 60 P CB 1.576 33.318 31.700 0.070 0.000 0.951 61 A N 2.226 125.111 122.820 0.108 0.000 2.386 61 A HA 0.687 5.007 4.320 0.001 0.000 0.311 61 A C -1.488 176.191 177.584 0.158 0.000 1.068 61 A CA -0.670 51.413 52.037 0.077 0.000 0.743 61 A CB 1.195 20.180 19.000 -0.024 0.000 1.258 61 A HN 0.523 nan 8.150 nan 0.000 0.429 62 L N 1.453 122.725 121.223 0.081 0.000 2.406 62 L HA 0.507 4.847 4.340 0.001 0.000 0.272 62 L C -0.791 176.107 176.870 0.046 0.000 0.980 62 L CA -0.178 54.704 54.840 0.070 0.000 0.831 62 L CB 1.704 43.760 42.059 -0.005 0.000 1.253 62 L HN 0.640 nan 8.230 nan 0.000 0.406 63 K N 6.866 127.325 120.400 0.099 0.000 2.253 63 K HA 0.602 4.923 4.320 0.001 0.000 0.277 63 K C -1.153 175.470 176.600 0.038 0.000 1.053 63 K CA -0.358 55.970 56.287 0.067 0.000 0.892 63 K CB 1.656 34.234 32.500 0.130 0.000 1.102 63 K HN 0.641 nan 8.250 nan 0.000 0.469 64 I N 2.008 122.577 120.570 -0.001 0.000 2.743 64 I HA 0.059 4.230 4.170 0.001 0.000 0.292 64 I C -1.163 174.973 176.117 0.031 0.000 1.343 64 I CA -0.350 60.967 61.300 0.027 0.000 1.038 64 I CB 1.783 39.810 38.000 0.044 0.000 1.311 64 I HN 0.646 nan 8.210 nan 0.000 0.426 65 D N 5.379 125.825 120.400 0.076 0.000 2.751 65 D HA -0.187 4.453 4.640 0.001 0.000 0.233 65 D C 0.919 177.250 176.300 0.052 0.000 1.149 65 D CA 1.679 55.733 54.000 0.089 0.000 0.682 65 D CB -1.445 39.462 40.800 0.178 0.000 1.068 65 D HN 1.283 nan 8.370 nan 0.000 0.429 66 G N -0.522 108.297 108.800 0.032 0.000 2.155 66 G HA2 -0.303 3.658 3.960 0.001 0.000 0.257 66 G HA3 -0.303 3.658 3.960 0.001 0.000 0.257 66 G C 0.451 175.351 174.900 -0.001 0.000 0.983 66 G CA 0.849 45.960 45.100 0.020 0.000 0.676 66 G HN 0.884 nan 8.290 nan 0.000 0.528 67 I N -3.794 116.760 120.570 -0.027 0.000 3.239 67 I HA 0.904 5.074 4.170 0.001 0.000 0.314 67 I C -0.325 175.745 176.117 -0.078 0.000 1.126 67 I CA -1.229 60.035 61.300 -0.060 0.000 0.973 67 I CB 2.189 40.133 38.000 -0.093 0.000 1.252 67 I HN -0.076 nan 8.210 nan 0.000 0.463 68 T N 3.758 118.263 114.554 -0.082 0.000 2.792 68 T HA 0.654 5.005 4.350 0.001 0.000 0.280 68 T C -0.434 174.202 174.700 -0.105 0.000 0.990 68 T CA -0.236 61.818 62.100 -0.076 0.000 0.960 68 T CB 1.056 69.888 68.868 -0.060 0.000 0.939 68 T HN 0.383 nan 8.240 nan 0.000 0.439 69 I N 3.770 124.274 120.570 -0.110 0.000 2.410 69 I HA 0.508 4.678 4.170 0.001 0.000 0.286 69 I C 0.185 176.262 176.117 -0.065 0.000 1.009 69 I CA -1.226 60.005 61.300 -0.116 0.000 1.111 69 I CB 1.694 39.581 38.000 -0.188 0.000 1.262 69 I HN 0.377 nan 8.210 nan 0.000 0.443 70 V N 4.191 124.074 119.914 -0.052 0.000 3.096 70 V HA 0.633 4.754 4.120 0.001 0.000 0.319 70 V C -0.609 175.473 176.094 -0.021 0.000 1.082 70 V CA -0.298 61.983 62.300 -0.032 0.000 1.022 70 V CB 1.745 33.547 31.823 -0.035 0.000 1.103 70 V HN 0.864 nan 8.190 nan 0.000 0.455 71 Q N 1.513 121.309 119.800 -0.007 0.000 2.476 71 Q HA -0.127 4.214 4.340 0.001 0.000 0.256 71 Q C 1.006 177.008 176.000 0.004 0.000 1.269 71 Q CA 0.851 56.654 55.803 0.001 0.000 0.627 71 Q CB -1.759 26.978 28.738 -0.002 0.000 0.751 71 Q HN 1.549 nan 8.270 nan 0.000 0.317 72 S N 1.078 116.784 115.700 0.011 0.000 2.419 72 S HA -0.162 4.308 4.470 0.001 0.000 0.235 72 S C 1.746 176.350 174.600 0.006 0.000 1.019 72 S CA 1.516 59.721 58.200 0.009 0.000 0.982 72 S CB -0.024 63.185 63.200 0.015 0.000 0.789 72 S HN 0.569 nan 8.310 nan 0.000 0.490 73 L N 1.385 122.613 121.223 0.008 0.000 2.027 73 L HA -0.019 4.321 4.340 0.001 0.000 0.206 73 L C 3.176 180.056 176.870 0.017 0.000 1.074 73 L CA 1.199 56.044 54.840 0.009 0.000 0.745 73 L CB -0.912 41.152 42.059 0.008 0.000 0.898 73 L HN 0.427 nan 8.230 nan 0.000 0.433 74 A N 0.202 123.032 122.820 0.017 0.000 1.883 74 A HA -0.111 4.210 4.320 0.001 0.000 0.217 74 A C 1.499 179.111 177.584 0.046 0.000 1.186 74 A CA 0.936 52.989 52.037 0.027 0.000 0.624 74 A CB -0.713 18.292 19.000 0.009 0.000 0.822 74 A HN 0.237 nan 8.150 nan 0.000 0.444 78 Y N 2.847 123.137 120.300 -0.017 0.000 2.163 78 Y HA -0.002 4.548 4.550 0.001 0.000 0.288 78 Y C 2.306 178.196 175.900 -0.017 0.000 1.136 78 Y CA 1.770 59.862 58.100 -0.014 0.000 1.147 78 Y CB -0.176 38.277 38.460 -0.012 0.000 0.987 78 Y HN -0.061 nan 8.280 nan 0.000 0.509 79 L N 0.049 121.344 121.223 0.120 0.000 2.012 79 L HA -0.243 4.097 4.340 0.001 0.000 0.210 79 L C 2.465 179.299 176.870 -0.061 0.000 1.073 79 L CA 1.933 56.785 54.840 0.019 0.000 0.748 79 L CB -0.717 41.365 42.059 0.038 0.000 0.891 79 L HN 0.229 nan 8.230 nan 0.000 0.431 80 E N 0.762 120.935 120.200 -0.044 0.000 2.085 80 E HA -0.250 4.101 4.350 0.001 0.000 0.194 80 E C 1.969 178.519 176.600 -0.083 0.000 0.994 80 E CA 1.661 58.029 56.400 -0.053 0.000 0.801 80 E CB 0.012 29.691 29.700 -0.035 0.000 0.743 80 E HN 0.443 nan 8.360 nan 0.000 0.453 81 E N -1.255 118.871 120.200 -0.123 0.000 2.158 81 E HA -0.069 4.282 4.350 0.001 0.000 0.191 81 E C 1.816 178.298 176.600 -0.196 0.000 0.982 81 E CA 1.484 57.795 56.400 -0.148 0.000 0.823 81 E CB 0.098 29.703 29.700 -0.159 0.000 0.766 81 E HN 0.486 nan 8.360 nan 0.000 0.468 82 T N -1.802 112.583 114.554 -0.282 0.000 3.040 82 T HA 0.162 4.512 4.350 0.001 0.000 0.252 82 T C 0.942 175.555 174.700 -0.144 0.000 1.064 82 T CA -0.098 61.839 62.100 -0.271 0.000 1.110 82 T CB 0.271 68.863 68.868 -0.460 0.000 0.921 82 T HN -0.183 nan 8.240 nan 0.000 0.480 83 R N 1.634 122.067 120.500 -0.112 0.000 2.494 83 R HA 0.453 4.794 4.340 0.001 0.000 0.284 83 R C -2.463 173.805 176.300 -0.054 0.000 1.525 83 R CA -2.255 53.808 56.100 -0.062 0.000 1.460 83 R CB 1.251 31.527 30.300 -0.039 0.000 1.134 83 R HN 0.139 nan 8.270 nan 0.000 0.592 84 P HA -0.120 nan 4.420 nan 0.000 0.215 84 P C 0.004 177.284 177.300 -0.033 0.000 1.153 84 P CA 1.193 64.267 63.100 -0.043 0.000 0.853 84 P CB 0.359 32.036 31.700 -0.038 0.000 0.788 85 I N -0.497 120.057 120.570 -0.027 0.000 2.460 85 I HA 0.312 4.483 4.170 0.001 0.000 0.298 85 I C -2.366 173.738 176.117 -0.021 0.000 0.989 85 I CA -3.323 57.965 61.300 -0.021 0.000 1.173 85 I CB 0.901 38.893 38.000 -0.014 0.000 1.338 85 I HN -0.228 nan 8.210 nan 0.000 0.456 86 P HA 0.273 nan 4.420 nan 0.000 0.274 86 P C -0.583 176.699 177.300 -0.029 0.000 1.231 86 P CA -0.574 62.512 63.100 -0.023 0.000 0.790 86 P CB 0.504 32.188 31.700 -0.026 0.000 0.951 87 R N 1.938 122.423 120.500 -0.025 0.000 2.401 87 R HA 0.165 4.506 4.340 0.001 0.000 0.299 87 R C 1.045 177.326 176.300 -0.032 0.000 1.064 87 R CA -0.217 55.868 56.100 -0.026 0.000 1.000 87 R CB 0.116 30.404 30.300 -0.019 0.000 0.973 87 R HN 0.529 nan 8.270 nan 0.000 0.438 88 L N 3.001 124.204 121.223 -0.033 0.000 2.209 88 L HA 0.057 4.398 4.340 0.001 0.000 0.207 88 L C 0.576 177.431 176.870 -0.025 0.000 1.094 88 L CA 0.927 55.746 54.840 -0.034 0.000 0.790 88 L CB -0.028 42.010 42.059 -0.035 0.000 0.932 88 L HN 0.399 nan 8.230 nan 0.000 0.447 89 L N 0.815 122.025 121.223 -0.021 0.000 2.356 89 L HA 0.428 4.769 4.340 0.001 0.000 0.277 89 L C -2.138 174.724 176.870 -0.013 0.000 0.996 89 L CA -2.022 52.808 54.840 -0.016 0.000 0.822 89 L CB 1.658 43.708 42.059 -0.015 0.000 1.256 89 L HN -0.215 nan 8.230 nan 0.000 0.413 90 P HA 0.063 nan 4.420 nan 0.000 0.274 90 P C -0.388 176.908 177.300 -0.007 0.000 1.264 90 P CA -0.228 62.869 63.100 -0.005 0.000 0.795 90 P CB 0.866 32.566 31.700 -0.001 0.000 1.064 91 Q N -1.141 118.656 119.800 -0.005 0.000 2.250 91 Q HA -0.013 4.327 4.340 0.001 0.000 0.200 91 Q C 0.328 176.325 176.000 -0.005 0.000 0.941 91 Q CA 0.481 56.280 55.803 -0.006 0.000 0.872 91 Q CB -0.122 28.612 28.738 -0.006 0.000 0.965 91 Q HN 0.486 nan 8.270 nan 0.000 0.480 92 D N 1.445 121.842 120.400 -0.004 0.000 2.358 92 D HA 0.023 4.664 4.640 0.001 0.000 0.258 92 D C -1.811 174.487 176.300 -0.004 0.000 1.223 92 D CA -1.994 52.004 54.000 -0.003 0.000 0.886 92 D CB 1.251 42.049 40.800 -0.002 0.000 1.120 92 D HN -0.145 nan 8.370 nan 0.000 0.482 93 P HA -0.206 nan 4.420 nan 0.000 0.217 93 P C 1.044 178.342 177.300 -0.003 0.000 1.151 93 P CA 1.444 64.542 63.100 -0.004 0.000 0.849 93 P CB 0.203 31.901 31.700 -0.003 0.000 0.787 94 Q N -0.763 119.035 119.800 -0.003 0.000 2.079 94 Q HA -0.121 4.220 4.340 0.001 0.000 0.200 94 Q C 2.126 178.124 176.000 -0.003 0.000 0.974 94 Q CA 1.018 56.819 55.803 -0.003 0.000 0.840 94 Q CB -0.300 28.436 28.738 -0.003 0.000 0.898 94 Q HN 0.253 nan 8.270 nan 0.000 0.430 95 K N 0.864 121.262 120.400 -0.003 0.000 2.057 95 K HA -0.114 4.207 4.320 0.001 0.000 0.207 95 K C 2.040 178.638 176.600 -0.003 0.000 1.049 95 K CA 1.051 57.336 56.287 -0.002 0.000 0.931 95 K CB -0.148 32.352 32.500 -0.001 0.000 0.714 95 K HN 0.147 nan 8.250 nan 0.000 0.440 96 R N 0.374 120.872 120.500 -0.004 0.000 2.105 96 R HA -0.111 4.229 4.340 0.001 0.000 0.239 96 R C 2.329 178.626 176.300 -0.005 0.000 1.135 96 R CA 1.377 57.474 56.100 -0.005 0.000 0.967 96 R CB -0.344 29.953 30.300 -0.005 0.000 0.861 96 R HN 0.190 nan 8.270 nan 0.000 0.442 97 A N 0.815 123.633 122.820 -0.004 0.000 1.930 97 A HA -0.107 4.214 4.320 0.001 0.000 0.217 97 A C 2.093 179.675 177.584 -0.004 0.000 1.175 97 A CA 1.130 53.165 52.037 -0.003 0.000 0.627 97 A CB -0.356 18.642 19.000 -0.003 0.000 0.815 97 A HN 0.186 nan 8.150 nan 0.000 0.443 98 I N -0.708 119.859 120.570 -0.005 0.000 2.315 98 I HA -0.166 4.005 4.170 0.001 0.000 0.248 98 I C 2.253 178.366 176.117 -0.007 0.000 1.117 98 I CA 0.745 62.042 61.300 -0.006 0.000 1.404 98 I CB -0.199 37.797 38.000 -0.006 0.000 1.071 98 I HN 0.129 nan 8.210 nan 0.000 0.419 99 V N 0.655 120.565 119.914 -0.006 0.000 2.358 99 V HA -0.140 3.981 4.120 0.001 0.000 0.246 99 V C 1.743 177.832 176.094 -0.009 0.000 1.047 99 V CA 1.303 63.598 62.300 -0.008 0.000 1.035 99 V CB -0.595 31.224 31.823 -0.007 0.000 0.658 99 V HN 0.296 nan 8.190 nan 0.000 0.452 103 S N 1.095 116.788 115.700 -0.012 0.000 2.359 103 S HA -0.188 4.283 4.470 0.001 0.000 0.224 103 S C 1.329 175.927 174.600 -0.003 0.000 1.035 103 S CA 2.137 60.331 58.200 -0.010 0.000 1.018 103 S CB -0.240 62.954 63.200 -0.010 0.000 0.876 103 S HN 0.404 nan 8.310 nan 0.000 0.448 104 D N 1.000 121.399 120.400 -0.002 0.000 2.183 104 D HA 0.023 4.663 4.640 0.001 0.000 0.203 104 D C 1.916 178.218 176.300 0.002 0.000 0.969 104 D CA 0.320 54.321 54.000 0.001 0.000 0.842 104 D CB -0.379 40.422 40.800 0.001 0.000 0.957 104 D HN 0.257 nan 8.370 nan 0.000 0.484 105 L N 0.589 121.813 121.223 0.001 0.000 2.042 105 L HA -0.184 4.157 4.340 0.001 0.000 0.210 105 L C 2.275 179.150 176.870 0.009 0.000 1.076 105 L CA 1.067 55.909 54.840 0.003 0.000 0.749 105 L CB -0.072 41.988 42.059 0.002 0.000 0.893 105 L HN -0.018 nan 8.230 nan 0.000 0.432 106 I N -0.796 119.781 120.570 0.013 0.000 2.162 106 I HA -0.244 3.927 4.170 0.001 0.000 0.238 106 I C 2.657 178.784 176.117 0.016 0.000 1.076 106 I CA 1.190 62.505 61.300 0.025 0.000 1.353 106 I CB -0.513 37.502 38.000 0.026 0.000 1.063 106 I HN 0.237 nan 8.210 nan 0.000 0.408 107 A N -0.453 122.374 122.820 0.012 0.000 1.969 107 A HA -0.113 4.208 4.320 0.001 0.000 0.218 107 A C 2.351 179.942 177.584 0.011 0.000 1.169 107 A CA 1.931 53.976 52.037 0.013 0.000 0.635 107 A CB -0.356 18.650 19.000 0.010 0.000 0.810 107 A HN 0.398 nan 8.150 nan 0.000 0.445 108 S N -1.910 113.795 115.700 0.008 0.000 2.505 108 S HA 0.240 4.711 4.470 0.001 0.000 0.216 108 S C 1.690 176.293 174.600 0.005 0.000 1.018 108 S CA 0.450 58.655 58.200 0.008 0.000 0.911 108 S CB 0.519 63.723 63.200 0.007 0.000 0.818 108 S HN 0.678 nan 8.310 nan 0.000 0.497 109 G N 1.136 109.935 108.800 -0.002 0.000 2.742 109 G HA2 0.239 4.200 3.960 0.001 0.000 0.204 109 G HA3 0.239 4.200 3.960 0.001 0.000 0.204 109 G C 1.129 176.008 174.900 -0.035 0.000 1.126 109 G CA -0.000 45.093 45.100 -0.012 0.000 0.829 109 G HN 0.380 nan 8.290 nan 0.000 0.574 110 I N -0.240 120.308 120.570 -0.036 0.000 2.385 110 I HA 0.011 4.182 4.170 0.001 0.000 0.244 110 I C 2.689 178.759 176.117 -0.078 0.000 1.089 110 I CA 0.619 61.870 61.300 -0.081 0.000 1.410 110 I CB -0.116 37.844 38.000 -0.065 0.000 1.117 110 I HN 0.060 nan 8.210 nan 0.000 0.429 111 Q N 1.554 121.337 119.800 -0.029 0.000 2.079 111 Q HA -0.139 4.201 4.340 0.001 0.000 0.200 111 Q C -0.586 175.417 176.000 0.005 0.000 0.974 111 Q CA 1.974 57.773 55.803 -0.007 0.000 0.840 111 Q CB -1.200 27.552 28.738 0.023 0.000 0.898 111 Q HN 0.280 nan 8.270 nan 0.000 0.430 112 P HA -0.094 nan 4.420 nan 0.000 0.218 112 P C 0.907 178.239 177.300 0.053 0.000 1.149 112 P CA 0.804 63.923 63.100 0.032 0.000 0.817 112 P CB -0.054 31.663 31.700 0.029 0.000 0.785 113 L N -0.964 120.279 121.223 0.034 0.000 2.610 113 L HA -0.022 4.318 4.340 0.001 0.000 0.232 113 L C 1.197 178.119 176.870 0.088 0.000 1.149 113 L CA 1.487 56.384 54.840 0.095 0.000 0.872 113 L CB -1.301 40.757 42.059 -0.001 0.000 0.992 113 L HN 0.119 nan 8.230 nan 0.000 0.447 114 Q N -2.850 116.953 119.800 0.005 0.000 2.088 114 Q HA 0.242 4.583 4.340 0.001 0.000 0.270 114 Q C -0.025 175.999 176.000 0.040 0.000 0.854 114 Q CA -0.109 55.680 55.803 -0.023 0.000 1.104 114 Q CB -0.465 28.138 28.738 -0.226 0.000 1.251 114 Q HN 0.227 nan 8.270 nan 0.000 0.436 115 N N 0.405 119.147 118.700 0.070 0.000 2.415 115 N HA 0.037 4.777 4.740 0.001 0.000 0.248 115 N C 0.485 176.044 175.510 0.081 0.000 1.271 115 N CA -0.290 52.804 53.050 0.073 0.000 0.913 115 N CB 0.694 39.216 38.487 0.058 0.000 1.129 115 N HN 0.233 nan 8.380 nan 0.000 0.444 116 L N 2.342 123.613 121.223 0.079 0.000 2.187 116 L HA -0.183 4.158 4.340 0.001 0.000 0.213 116 L C 2.108 179.006 176.870 0.047 0.000 1.100 116 L CA 1.613 56.497 54.840 0.074 0.000 0.765 116 L CB -0.785 41.308 42.059 0.057 0.000 0.904 116 L HN 0.702 nan 8.230 nan 0.000 0.437 117 S N -1.789 113.931 115.700 0.033 0.000 2.356 117 S HA -0.172 4.299 4.470 0.001 0.000 0.223 117 S C 1.891 176.500 174.600 0.014 0.000 1.032 117 S CA 1.473 59.683 58.200 0.017 0.000 1.005 117 S CB -1.246 61.961 63.200 0.012 0.000 0.867 117 S HN 0.277 nan 8.310 nan 0.000 0.449 118 V N 2.207 122.140 119.914 0.031 0.000 2.379 118 V HA -0.037 4.084 4.120 0.001 0.000 0.245 118 V C 2.510 178.610 176.094 0.010 0.000 1.044 118 V CA 1.461 63.771 62.300 0.018 0.000 1.036 118 V CB -0.923 30.953 31.823 0.088 0.000 0.664 118 V HN 0.411 nan 8.190 nan 0.000 0.453 119 L N -0.635 120.623 121.223 0.057 0.000 2.044 119 L HA -0.073 4.268 4.340 0.001 0.000 0.205 119 L C 2.561 179.460 176.870 0.047 0.000 1.075 119 L CA 1.432 56.316 54.840 0.074 0.000 0.747 119 L CB -0.604 41.525 42.059 0.117 0.000 0.903 119 L HN 0.171 nan 8.230 nan 0.000 0.435 120 K N -0.128 120.297 120.400 0.043 0.000 2.365 120 K HA -0.101 4.220 4.320 0.001 0.000 0.199 120 K C 1.652 178.255 176.600 0.006 0.000 1.045 120 K CA 0.567 56.873 56.287 0.031 0.000 0.962 120 K CB 0.063 32.582 32.500 0.032 0.000 0.759 120 K HN 0.294 nan 8.250 nan 0.000 0.469 121 Q N 0.994 120.788 119.800 -0.010 0.000 2.228 121 Q HA 0.040 4.380 4.340 0.001 0.000 0.211 121 Q C -0.633 175.332 176.000 -0.058 0.000 0.890 121 Q CA 0.270 56.054 55.803 -0.031 0.000 0.953 121 Q CB 0.483 29.199 28.738 -0.036 0.000 1.053 121 Q HN -0.060 nan 8.270 nan 0.000 0.471 122 V N -0.733 119.149 119.914 -0.054 0.000 3.076 122 V HA 0.363 4.483 4.120 0.001 0.000 0.374 122 V C 0.149 176.220 176.094 -0.038 0.000 1.303 122 V CA -0.160 62.093 62.300 -0.079 0.000 1.602 122 V CB 0.551 32.275 31.823 -0.165 0.000 1.167 122 V HN 0.399 nan 8.190 nan 0.000 0.596 123 G N 1.348 110.139 108.800 -0.016 0.000 2.796 123 G HA2 -0.157 3.803 3.960 0.001 0.000 0.571 123 G HA3 -0.157 3.803 3.960 0.001 0.000 0.571 123 G C -0.278 174.638 174.900 0.027 0.000 1.370 123 G CA -0.062 45.040 45.100 0.004 0.000 0.856 123 G HN 0.400 nan 8.290 nan 0.000 0.538 124 Q N -0.129 119.693 119.800 0.036 0.000 2.158 124 Q HA 0.275 4.615 4.340 0.001 0.000 0.306 124 Q C 0.924 176.962 176.000 0.064 0.000 0.878 124 Q CA 0.468 56.303 55.803 0.054 0.000 1.136 124 Q CB 0.757 29.523 28.738 0.046 0.000 1.253 124 Q HN 0.790 nan 8.270 nan 0.000 0.441 125 E N -0.557 119.682 120.200 0.065 0.000 2.067 125 E HA -0.043 4.307 4.350 0.001 0.000 0.219 125 E C 0.313 176.957 176.600 0.072 0.000 1.054 125 E CA 0.292 56.733 56.400 0.069 0.000 1.472 125 E CB -0.114 29.616 29.700 0.051 0.000 3.768 125 E HN 0.168 nan 8.360 nan 0.000 1.006 126 N N 1.815 120.550 118.700 0.058 0.000 2.223 126 N HA -0.134 4.607 4.740 0.001 0.000 0.185 126 N C 0.722 176.291 175.510 0.098 0.000 1.016 126 N CA 1.652 54.740 53.050 0.064 0.000 0.863 126 N CB -0.235 38.267 38.487 0.026 0.000 0.983 126 N HN 0.355 nan 8.380 nan 0.000 0.429 130 W N 2.593 123.846 121.300 -0.078 0.000 2.338 130 W HA -0.136 4.525 4.660 0.001 0.000 0.304 130 W C 1.649 178.070 176.519 -0.164 0.000 1.212 130 W CA 2.226 59.511 57.345 -0.101 0.000 1.264 130 W CB -0.094 29.311 29.460 -0.091 0.000 1.142 130 W HN 0.276 nan 8.180 nan 0.000 0.512 131 A N 0.823 123.465 122.820 -0.297 0.000 1.933 131 A HA -0.276 4.045 4.320 0.001 0.000 0.218 131 A C 1.938 179.223 177.584 -0.498 0.000 1.175 131 A CA 1.997 53.679 52.037 -0.591 0.000 0.628 131 A CB -0.980 17.449 19.000 -0.953 0.000 0.814 131 A HN 0.565 nan 8.150 nan 0.000 0.444 132 Q N -0.911 118.710 119.800 -0.298 0.000 2.123 132 Q HA -0.163 4.178 4.340 0.001 0.000 0.199 132 Q C 2.143 178.010 176.000 -0.223 0.000 0.966 132 Q CA 1.603 57.288 55.803 -0.197 0.000 0.845 132 Q CB -0.127 28.572 28.738 -0.065 0.000 0.907 132 Q HN 0.686 nan 8.270 nan 0.000 0.439 133 K N 0.594 120.847 120.400 -0.244 0.000 2.057 133 K HA -0.120 4.201 4.320 0.001 0.000 0.207 133 K C 1.794 178.182 176.600 -0.353 0.000 1.049 133 K CA 1.211 57.356 56.287 -0.236 0.000 0.931 133 K CB -0.347 32.048 32.500 -0.175 0.000 0.714 133 K HN -0.029 nan 8.250 nan 0.000 0.440 134 V N 1.229 120.799 119.914 -0.573 0.000 2.261 134 V HA -0.234 3.887 4.120 0.001 0.000 0.246 134 V C 2.336 178.169 176.094 -0.434 0.000 1.047 134 V CA 2.117 64.070 62.300 -0.579 0.000 1.015 134 V CB -0.380 30.960 31.823 -0.804 0.000 0.642 134 V HN 0.340 nan 8.190 nan 0.000 0.446 135 I N 0.680 120.964 120.570 -0.478 0.000 2.315 135 I HA -0.201 3.969 4.170 0.001 0.000 0.248 135 I C 2.693 178.436 176.117 -0.624 0.000 1.117 135 I CA 1.841 62.762 61.300 -0.632 0.000 1.404 135 I CB -0.783 36.800 38.000 -0.694 0.000 1.071 135 I HN 0.516 nan 8.210 nan 0.000 0.419 136 T N -2.135 112.220 114.554 -0.330 0.000 2.737 136 T HA -0.123 4.228 4.350 0.001 0.000 0.265 136 T C 2.051 176.731 174.700 -0.033 0.000 1.038 136 T CA 1.519 63.566 62.100 -0.088 0.000 1.144 136 T CB -0.561 68.331 68.868 0.039 0.000 0.866 136 T HN 0.162 nan 8.240 nan 0.000 0.434 137 S N 1.562 117.205 115.700 -0.095 0.000 2.359 137 S HA 0.014 4.485 4.470 0.001 0.000 0.224 137 S C 2.450 177.029 174.600 -0.035 0.000 1.035 137 S CA 1.298 59.464 58.200 -0.056 0.000 1.018 137 S CB -1.192 61.945 63.200 -0.105 0.000 0.876 137 S HN 0.779 nan 8.310 nan 0.000 0.448 138 G N 0.608 109.360 108.800 -0.079 0.000 2.418 138 G HA2 -0.153 3.808 3.960 0.001 0.000 0.217 138 G HA3 -0.153 3.808 3.960 0.001 0.000 0.217 138 G C 1.063 176.034 174.900 0.118 0.000 1.158 138 G CA 0.549 45.648 45.100 -0.001 0.000 0.771 138 G HN 0.433 nan 8.290 nan 0.000 0.545 139 F N 1.385 121.177 119.950 -0.263 0.000 2.325 139 F HA 0.050 4.578 4.527 0.001 0.000 0.299 139 F C 2.365 177.999 175.800 -0.277 0.000 1.090 139 F CA 0.279 57.993 58.000 -0.476 0.000 1.392 139 F CB -0.868 37.479 39.000 -1.088 0.000 1.053 139 F HN 0.224 nan 8.300 nan 0.000 0.521 140 N N -0.069 118.718 118.700 0.145 0.000 2.142 140 N HA -0.127 4.614 4.740 0.001 0.000 0.186 140 N C 2.035 177.613 175.510 0.114 0.000 1.023 140 N CA 1.005 54.190 53.050 0.225 0.000 0.852 140 N CB -0.184 38.409 38.487 0.177 0.000 0.998 140 N HN 0.195 nan 8.380 nan 0.000 0.424 141 A N 1.035 123.894 122.820 0.065 0.000 1.872 141 A HA -0.057 4.264 4.320 0.001 0.000 0.214 141 A C 2.082 179.676 177.584 0.017 0.000 1.187 141 A CA 0.860 52.918 52.037 0.036 0.000 0.614 141 A CB -0.635 18.378 19.000 0.022 0.000 0.826 141 A HN 0.207 nan 8.150 nan 0.000 0.442 142 L N 0.083 121.306 121.223 -0.002 0.000 2.056 142 L HA -0.083 4.258 4.340 0.001 0.000 0.207 142 L C 2.217 179.049 176.870 -0.063 0.000 1.078 142 L CA 2.686 57.496 54.840 -0.049 0.000 0.749 142 L CB -0.785 41.215 42.059 -0.099 0.000 0.901 142 L HN 0.513 nan 8.230 nan 0.000 0.433 143 E N -0.051 120.120 120.200 -0.048 0.000 2.118 143 E HA -0.248 4.103 4.350 0.001 0.000 0.195 143 E C 2.122 178.733 176.600 0.019 0.000 0.992 143 E CA 1.712 58.114 56.400 0.004 0.000 0.804 143 E CB -0.089 29.700 29.700 0.149 0.000 0.741 143 E HN 0.501 nan 8.360 nan 0.000 0.458 144 K N -0.294 120.124 120.400 0.029 0.000 2.103 144 K HA 0.009 4.329 4.320 0.001 0.000 0.204 144 K C 2.195 178.797 176.600 0.003 0.000 1.052 144 K CA 1.300 57.599 56.287 0.021 0.000 0.945 144 K CB -0.126 32.391 32.500 0.027 0.000 0.722 144 K HN 0.191 nan 8.250 nan 0.000 0.443 145 I N 1.216 121.784 120.570 -0.004 0.000 2.226 145 I HA -0.282 3.888 4.170 0.001 0.000 0.245 145 I C 1.960 178.065 176.117 -0.019 0.000 1.100 145 I CA 1.257 62.550 61.300 -0.012 0.000 1.374 145 I CB -0.226 37.765 38.000 -0.015 0.000 1.057 145 I HN 0.111 nan 8.210 nan 0.000 0.413 146 L N -0.046 121.160 121.223 -0.028 0.000 2.275 146 L HA -0.170 4.171 4.340 0.001 0.000 0.215 146 L C 2.530 179.381 176.870 -0.031 0.000 1.119 146 L CA 0.557 55.375 54.840 -0.036 0.000 0.790 146 L CB -0.608 41.419 42.059 -0.054 0.000 0.919 146 L HN 0.290 nan 8.230 nan 0.000 0.443 147 Q N -0.198 119.590 119.800 -0.020 0.000 2.234 147 Q HA -0.142 4.198 4.340 0.001 0.000 0.206 147 Q C 2.358 178.345 176.000 -0.021 0.000 0.980 147 Q CA 1.538 57.330 55.803 -0.019 0.000 0.869 147 Q CB -0.275 28.457 28.738 -0.008 0.000 0.912 147 Q HN 0.459 nan 8.270 nan 0.000 0.436 148 S N -0.374 115.315 115.700 -0.018 0.000 2.441 148 S HA -0.032 4.438 4.470 0.001 0.000 0.224 148 S C 1.973 176.561 174.600 -0.020 0.000 1.043 148 S CA 1.155 59.345 58.200 -0.017 0.000 0.948 148 S CB 0.126 63.319 63.200 -0.012 0.000 0.810 148 S HN 0.641 nan 8.310 nan 0.000 0.504 149 T N 0.095 114.636 114.554 -0.022 0.000 3.039 149 T HA 0.460 4.811 4.350 0.001 0.000 0.250 149 T C 0.732 175.418 174.700 -0.024 0.000 1.052 149 T CA 0.319 62.407 62.100 -0.020 0.000 1.125 149 T CB -0.174 68.684 68.868 -0.017 0.000 0.908 149 T HN 0.258 nan 8.240 nan 0.000 0.473 150 A N 0.978 123.776 122.820 -0.037 0.000 2.401 150 A HA 0.724 5.044 4.320 0.001 0.000 0.259 150 A C 1.094 178.636 177.584 -0.070 0.000 1.103 150 A CA -0.129 51.877 52.037 -0.050 0.000 0.789 150 A CB 0.371 19.330 19.000 -0.068 0.000 1.035 150 A HN 0.489 nan 8.150 nan 0.000 0.491 151 G N 0.689 109.442 108.800 -0.079 0.000 3.223 151 G HA2 0.158 4.119 3.960 0.001 0.000 0.198 151 G HA3 0.158 4.119 3.960 0.001 0.000 0.198 151 G C 1.117 175.891 174.900 -0.209 0.000 1.980 151 G CA 0.497 45.527 45.100 -0.116 0.000 0.828 151 G HN 0.714 nan 8.290 nan 0.000 0.680 152 K N -1.187 119.040 120.400 -0.288 0.000 2.305 152 K HA 0.199 4.520 4.320 0.001 0.000 0.199 152 K C -0.157 176.006 176.600 -0.729 0.000 1.047 152 K CA 0.322 56.285 56.287 -0.541 0.000 0.976 152 K CB -0.032 32.089 32.500 -0.631 0.000 0.765 152 K HN 0.467 nan 8.250 nan 0.000 0.474 153 Y N -2.170 118.081 120.300 -0.081 0.000 2.833 153 Y HA 0.143 4.694 4.550 0.001 0.000 0.319 153 Y C 1.505 177.360 175.900 -0.076 0.000 1.254 153 Y CA -1.566 56.488 58.100 -0.077 0.000 1.138 153 Y CB 0.604 39.031 38.460 -0.054 0.000 1.352 153 Y HN -0.232 nan 8.280 nan 0.000 0.546 154 C N 0.095 119.465 119.300 0.118 0.000 2.413 154 C HA -0.029 4.432 4.460 0.001 0.000 0.276 154 C C 0.656 175.654 174.990 0.014 0.000 1.248 154 C CA 0.572 59.603 59.018 0.022 0.000 1.742 154 C CB -0.647 27.092 27.740 -0.001 0.000 2.017 154 C HN 0.356 nan 8.230 nan 0.000 0.481 155 V N 0.252 120.189 119.914 0.038 0.000 2.385 155 V HA 0.628 4.749 4.120 0.001 0.000 0.277 155 V C 0.566 176.683 176.094 0.038 0.000 1.012 155 V CA 0.497 62.810 62.300 0.022 0.000 0.832 155 V CB 0.280 32.110 31.823 0.012 0.000 1.028 155 V HN 0.763 nan 8.190 nan 0.000 0.436 156 G N 4.410 113.223 108.800 0.021 0.000 2.598 156 G HA2 -0.204 3.757 3.960 0.001 0.000 0.244 156 G HA3 -0.204 3.757 3.960 0.001 0.000 0.244 156 G C 0.094 175.027 174.900 0.054 0.000 1.302 156 G CA 0.332 45.444 45.100 0.019 0.000 0.903 156 G HN 0.572 nan 8.290 nan 0.000 0.575 157 D N 1.050 121.490 120.400 0.066 0.000 2.349 157 D HA 0.246 4.887 4.640 0.001 0.000 0.214 157 D C 0.668 177.142 176.300 0.289 0.000 1.063 157 D CA 0.600 54.659 54.000 0.097 0.000 0.847 157 D CB 0.774 41.590 40.800 0.026 0.000 0.933 157 D HN 0.368 nan 8.370 nan 0.000 0.513 158 E N 0.349 120.691 120.200 0.236 0.000 2.171 158 E HA 0.266 4.616 4.350 0.001 0.000 0.271 158 E C -0.538 176.089 176.600 0.044 0.000 0.916 158 E CA -0.621 55.868 56.400 0.148 0.000 0.774 158 E CB 2.528 32.265 29.700 0.060 0.000 1.128 158 E HN -0.267 nan 8.360 nan 0.000 0.403 159 V N 3.248 123.024 119.914 -0.231 0.000 2.814 159 V HA 0.136 4.257 4.120 0.001 0.000 0.307 159 V C 0.380 176.397 176.094 -0.128 0.000 1.089 159 V CA 0.753 62.830 62.300 -0.372 0.000 1.212 159 V CB 0.421 32.018 31.823 -0.377 0.000 0.912 159 V HN 0.837 nan 8.190 nan 0.000 0.497 163 D N 0.751 121.137 120.400 -0.023 0.000 2.144 163 D HA -0.077 4.563 4.640 0.001 0.000 0.199 163 D C 1.911 178.230 176.300 0.032 0.000 0.984 163 D CA 1.830 55.812 54.000 -0.029 0.000 0.834 163 D CB -0.067 40.704 40.800 -0.049 0.000 0.955 163 D HN 0.266 nan 8.370 nan 0.000 0.465 164 V N 0.839 120.783 119.914 0.050 0.000 2.427 164 V HA -0.215 3.906 4.120 0.001 0.000 0.248 164 V C 2.617 178.669 176.094 -0.071 0.000 1.051 164 V CA 1.114 63.422 62.300 0.013 0.000 1.048 164 V CB -0.392 31.393 31.823 -0.064 0.000 0.666 164 V HN 0.284 nan 8.190 nan 0.000 0.456 165 C N -0.807 118.460 119.300 -0.054 0.000 2.467 165 C HA 0.062 4.523 4.460 0.001 0.000 0.279 165 C C 2.567 177.521 174.990 -0.059 0.000 1.347 165 C CA 0.466 59.453 59.018 -0.052 0.000 1.748 165 C CB -0.674 27.050 27.740 -0.027 0.000 1.977 165 C HN 0.610 nan 8.230 nan 0.000 0.501 166 L N 0.576 121.753 121.223 -0.077 0.000 2.007 166 L HA -0.045 4.296 4.340 0.001 0.000 0.205 166 L C 2.548 179.352 176.870 -0.110 0.000 1.073 166 L CA 1.782 56.567 54.840 -0.093 0.000 0.744 166 L CB -0.631 41.352 42.059 -0.125 0.000 0.898 166 L HN 0.123 nan 8.230 nan 0.000 0.435 167 V N 0.631 120.430 119.914 -0.190 0.000 2.282 167 V HA -0.209 3.911 4.120 0.001 0.000 0.249 167 V C -0.258 175.691 176.094 -0.242 0.000 1.057 167 V CA 2.479 64.622 62.300 -0.261 0.000 1.032 167 V CB -1.643 29.933 31.823 -0.413 0.000 0.645 167 V HN 0.406 nan 8.190 nan 0.000 0.447 168 P HA -0.148 nan 4.420 nan 0.000 0.220 168 P C 1.566 178.936 177.300 0.117 0.000 1.148 168 P CA 1.082 64.155 63.100 -0.045 0.000 0.803 168 P CB 0.049 31.723 31.700 -0.042 0.000 0.782 169 Q N -0.167 119.685 119.800 0.087 0.000 2.083 169 Q HA -0.070 4.271 4.340 0.001 0.000 0.198 169 Q C 1.986 178.148 176.000 0.269 0.000 0.969 169 Q CA 1.372 57.277 55.803 0.171 0.000 0.838 169 Q CB -1.355 27.502 28.738 0.197 0.000 0.900 169 Q HN -0.012 nan 8.270 nan 0.000 0.436 170 V N 0.713 120.777 119.914 0.251 0.000 2.490 170 V HA -0.252 3.869 4.120 0.001 0.000 0.250 170 V C 2.175 178.403 176.094 0.225 0.000 1.061 170 V CA 1.681 64.145 62.300 0.274 0.000 1.064 170 V CB -1.091 30.794 31.823 0.104 0.000 0.670 170 V HN 0.462 nan 8.190 nan 0.000 0.461 171 A N 0.175 123.122 122.820 0.211 0.000 1.930 171 A HA -0.185 4.136 4.320 0.001 0.000 0.217 171 A C 2.055 179.743 177.584 0.174 0.000 1.175 171 A CA 1.777 53.949 52.037 0.226 0.000 0.627 171 A CB -0.586 18.626 19.000 0.353 0.000 0.815 171 A HN 0.572 nan 8.150 nan 0.000 0.443 172 N N 0.801 119.615 118.700 0.189 0.000 2.069 172 N HA -0.131 4.610 4.740 0.001 0.000 0.191 172 N C 1.894 177.553 175.510 0.248 0.000 1.031 172 N CA 1.726 54.902 53.050 0.209 0.000 0.852 172 N CB -0.658 37.984 38.487 0.259 0.000 1.018 172 N HN 0.450 nan 8.380 nan 0.000 0.423 173 A N 0.974 123.911 122.820 0.194 0.000 1.883 173 A HA -0.191 4.130 4.320 0.001 0.000 0.217 173 A C 2.160 179.842 177.584 0.163 0.000 1.186 173 A CA 1.763 53.889 52.037 0.149 0.000 0.624 173 A CB -0.721 18.364 19.000 0.142 0.000 0.822 173 A HN 0.359 nan 8.150 nan 0.000 0.444 174 E N -1.021 119.267 120.200 0.147 0.000 2.118 174 E HA -0.187 4.164 4.350 0.001 0.000 0.195 174 E C 2.304 178.930 176.600 0.042 0.000 0.992 174 E CA 1.204 57.667 56.400 0.106 0.000 0.804 174 E CB -0.096 29.669 29.700 0.109 0.000 0.741 174 E HN 0.564 nan 8.360 nan 0.000 0.458 175 R N -0.680 119.806 120.500 -0.024 0.000 2.092 175 R HA -0.066 4.274 4.340 0.001 0.000 0.231 175 R C 1.029 177.130 176.300 -0.331 0.000 1.119 175 R CA 1.049 57.019 56.100 -0.218 0.000 0.970 175 R CB -0.002 30.073 30.300 -0.375 0.000 0.864 175 R HN 0.157 nan 8.270 nan 0.000 0.440 176 F N 0.567 120.533 119.950 0.026 0.000 2.664 176 F HA 0.209 4.737 4.527 0.001 0.000 0.301 176 F C 0.251 176.061 175.800 0.017 0.000 1.126 176 F CA -0.110 57.898 58.000 0.014 0.000 1.373 176 F CB 0.364 39.356 39.000 -0.013 0.000 1.042 176 F HN -0.142 nan 8.300 nan 0.000 0.535 177 K N -0.414 120.064 120.400 0.129 0.000 3.117 177 K HA -0.150 4.171 4.320 0.001 0.000 0.269 177 K C -0.489 176.177 176.600 0.110 0.000 1.098 177 K CA 0.044 56.390 56.287 0.100 0.000 0.785 177 K CB -2.013 30.535 32.500 0.081 0.000 1.242 177 K HN 0.079 nan 8.250 nan 0.000 0.491 178 V N 1.553 121.544 119.914 0.128 0.000 2.572 178 V HA 0.028 4.148 4.120 0.001 0.000 0.291 178 V C 0.654 176.842 176.094 0.156 0.000 1.039 178 V CA -0.047 62.331 62.300 0.130 0.000 1.055 178 V CB 1.113 33.000 31.823 0.107 0.000 0.969 178 V HN 0.299 nan 8.190 nan 0.000 0.482 179 D N 4.121 124.610 120.400 0.148 0.000 2.264 179 D HA 0.264 4.904 4.640 0.001 0.000 0.250 179 D C 0.521 176.936 176.300 0.192 0.000 1.113 179 D CA -0.181 53.895 54.000 0.126 0.000 0.871 179 D CB 1.095 41.934 40.800 0.066 0.000 1.167 179 D HN 0.410 nan 8.370 nan 0.000 0.447 180 L N 2.929 124.266 121.223 0.189 0.000 2.607 180 L HA 0.059 4.400 4.340 0.001 0.000 0.228 180 L C 2.150 179.096 176.870 0.126 0.000 1.123 180 L CA 0.119 55.126 54.840 0.278 0.000 0.890 180 L CB -0.221 41.976 42.059 0.231 0.000 1.103 180 L HN 0.552 nan 8.230 nan 0.000 0.468 181 S N 0.433 116.146 115.700 0.021 0.000 2.419 181 S HA -0.036 4.435 4.470 0.001 0.000 0.233 181 S C -0.470 174.053 174.600 -0.128 0.000 1.016 181 S CA 0.598 58.776 58.200 -0.037 0.000 0.974 181 S CB -1.345 61.837 63.200 -0.030 0.000 0.786 181 S HN 0.280 nan 8.310 nan 0.000 0.492 182 P HA 0.153 nan 4.420 nan 0.000 0.249 182 P C -0.636 176.340 177.300 -0.540 0.000 1.229 182 P CA 0.477 63.269 63.100 -0.514 0.000 0.788 182 P CB -0.405 30.829 31.700 -0.777 0.000 1.072 183 Y N 0.076 120.396 120.300 0.032 0.000 2.562 183 Y HA 0.298 4.849 4.550 0.001 0.000 0.363 183 Y C -1.508 174.383 175.900 -0.015 0.000 0.991 183 Y CA -2.265 55.836 58.100 0.002 0.000 1.121 183 Y CB 0.979 39.440 38.460 0.002 0.000 1.159 183 Y HN -0.020 nan 8.280 nan 0.000 0.651 184 P HA -0.092 nan 4.420 nan 0.000 0.220 184 P C 1.216 178.561 177.300 0.076 0.000 1.152 184 P CA 1.340 64.478 63.100 0.064 0.000 0.812 184 P CB 0.368 32.090 31.700 0.037 0.000 0.792 185 T N 0.572 115.157 114.554 0.052 0.000 2.777 185 T HA -0.041 4.310 4.350 0.001 0.000 0.266 185 T C 1.993 176.690 174.700 -0.005 0.000 1.040 185 T CA 0.980 63.091 62.100 0.017 0.000 1.141 185 T CB -0.776 68.084 68.868 -0.015 0.000 0.868 185 T HN 0.053 nan 8.240 nan 0.000 0.444 186 I N 1.094 121.641 120.570 -0.038 0.000 2.226 186 I HA -0.163 4.008 4.170 0.001 0.000 0.245 186 I C 2.651 178.727 176.117 -0.067 0.000 1.100 186 I CA 0.956 62.176 61.300 -0.134 0.000 1.374 186 I CB -0.256 37.547 38.000 -0.330 0.000 1.057 186 I HN 0.173 nan 8.210 nan 0.000 0.413 187 S N -0.851 114.853 115.700 0.008 0.000 2.402 187 S HA -0.194 4.277 4.470 0.001 0.000 0.229 187 S C 1.996 176.621 174.600 0.041 0.000 1.021 187 S CA 0.899 59.117 58.200 0.029 0.000 0.974 187 S CB -0.336 62.895 63.200 0.051 0.000 0.800 187 S HN 0.460 nan 8.310 nan 0.000 0.484 188 H N 1.436 120.482 119.070 -0.039 0.000 2.333 188 H HA 0.155 4.712 4.556 0.001 0.000 0.302 188 H C 1.972 177.259 175.328 -0.069 0.000 1.075 188 H CA 1.257 57.275 56.048 -0.050 0.000 1.348 188 H CB -0.450 29.279 29.762 -0.055 0.000 1.393 188 H HN 0.347 nan 8.280 nan 0.000 0.509 189 I N 0.884 121.513 120.570 0.099 0.000 2.208 189 I HA -0.295 3.875 4.170 0.001 0.000 0.245 189 I C 2.719 178.837 176.117 0.001 0.000 1.097 189 I CA 1.395 62.707 61.300 0.020 0.000 1.363 189 I CB -0.446 37.541 38.000 -0.021 0.000 1.051 189 I HN 0.356 nan 8.210 nan 0.000 0.413 190 N N 1.217 119.898 118.700 -0.033 0.000 2.069 190 N HA -0.222 4.519 4.740 0.001 0.000 0.191 190 N C 1.797 177.272 175.510 -0.060 0.000 1.031 190 N CA 1.321 54.325 53.050 -0.077 0.000 0.852 190 N CB 0.122 38.579 38.487 -0.051 0.000 1.018 190 N HN 0.235 nan 8.380 nan 0.000 0.423 191 K N 0.875 121.268 120.400 -0.011 0.000 2.217 191 K HA -0.009 4.312 4.320 0.001 0.000 0.202 191 K C 1.769 178.376 176.600 0.012 0.000 1.051 191 K CA 0.466 56.750 56.287 -0.004 0.000 0.952 191 K CB -0.076 32.406 32.500 -0.030 0.000 0.736 191 K HN 0.333 nan 8.250 nan 0.000 0.453 192 E N 0.929 121.157 120.200 0.047 0.000 2.077 192 E HA -0.114 4.237 4.350 0.001 0.000 0.193 192 E C 2.169 178.824 176.600 0.093 0.000 0.989 192 E CA 0.838 57.289 56.400 0.085 0.000 0.800 192 E CB -0.068 29.662 29.700 0.051 0.000 0.746 192 E HN 0.257 nan 8.360 nan 0.000 0.452 193 L N 0.174 121.364 121.223 -0.055 0.000 2.095 193 L HA -0.102 4.239 4.340 0.001 0.000 0.204 193 L C 2.489 179.118 176.870 -0.402 0.000 1.080 193 L CA 0.536 55.115 54.840 -0.435 0.000 0.759 193 L CB -0.289 41.219 42.059 -0.919 0.000 0.914 193 L HN 0.052 nan 8.230 nan 0.000 0.439 194 L N -0.254 120.861 121.223 -0.180 0.000 2.362 194 L HA -0.111 4.230 4.340 0.001 0.000 0.219 194 L C 2.563 179.513 176.870 0.133 0.000 1.134 194 L CA 0.643 55.517 54.840 0.057 0.000 0.807 194 L CB -0.531 41.593 42.059 0.109 0.000 0.927 194 L HN 0.217 nan 8.230 nan 0.000 0.447 195 A N -0.439 122.435 122.820 0.089 0.000 2.119 195 A HA 0.117 4.438 4.320 0.001 0.000 0.216 195 A C 1.044 178.714 177.584 0.143 0.000 1.152 195 A CA 0.262 52.363 52.037 0.107 0.000 0.708 195 A CB -0.296 18.754 19.000 0.084 0.000 0.805 195 A HN 0.254 nan 8.150 nan 0.000 0.460 196 L N -0.387 120.953 121.223 0.195 0.000 2.326 196 L HA 0.188 4.529 4.340 0.001 0.000 0.278 196 L C 1.475 178.499 176.870 0.257 0.000 1.092 196 L CA -0.329 54.654 54.840 0.238 0.000 0.810 196 L CB 0.993 43.244 42.059 0.320 0.000 1.153 196 L HN 0.476 nan 8.230 nan 0.000 0.439 197 E N 1.835 122.139 120.200 0.174 0.000 2.114 197 E HA -0.241 4.110 4.350 0.001 0.000 0.199 197 E C 1.730 178.417 176.600 0.146 0.000 1.008 197 E CA 2.057 58.543 56.400 0.143 0.000 0.810 197 E CB 0.130 29.886 29.700 0.094 0.000 0.739 197 E HN 0.635 nan 8.360 nan 0.000 0.456 198 V N -1.777 118.201 119.914 0.107 0.000 2.759 198 V HA -0.139 3.982 4.120 0.001 0.000 0.256 198 V C 1.796 177.835 176.094 -0.091 0.000 1.080 198 V CA 1.451 63.735 62.300 -0.028 0.000 1.101 198 V CB -0.789 30.942 31.823 -0.154 0.000 0.698 198 V HN 0.194 nan 8.190 nan 0.000 0.477 199 F N 0.353 120.398 119.950 0.159 0.000 2.743 199 F HA 0.214 4.742 4.527 0.002 0.000 0.297 199 F C 2.527 178.582 175.800 0.425 0.000 1.131 199 F CA 0.921 59.077 58.000 0.259 0.000 1.426 199 F CB -0.042 39.042 39.000 0.140 0.000 1.116 199 F HN 0.150 nan 8.300 nan 0.000 0.583 200 Q N -0.237 119.822 119.800 0.432 0.000 2.200 200 Q HA -0.050 4.291 4.340 0.001 0.000 0.197 200 Q C 2.446 178.594 176.000 0.247 0.000 0.953 200 Q CA 1.328 57.338 55.803 0.346 0.000 0.851 200 Q CB -0.177 28.696 28.738 0.224 0.000 0.938 200 Q HN 0.386 nan 8.270 nan 0.000 0.488 201 V N -0.963 119.061 119.914 0.184 0.000 2.913 201 V HA -0.082 4.039 4.120 0.001 0.000 0.260 201 V C 1.583 177.755 176.094 0.129 0.000 1.098 201 V CA 1.614 63.985 62.300 0.119 0.000 1.121 201 V CB -0.423 31.452 31.823 0.086 0.000 0.714 201 V HN 0.254 nan 8.190 nan 0.000 0.487 202 S N -1.459 114.364 115.700 0.205 0.000 2.557 202 S HA 0.193 4.664 4.470 0.001 0.000 0.223 202 S C 0.771 175.328 174.600 -0.072 0.000 0.969 202 S CA -0.399 57.926 58.200 0.208 0.000 0.927 202 S CB -0.705 62.724 63.200 0.382 0.000 0.806 202 S HN 0.740 nan 8.310 nan 0.000 0.489 203 H N 3.241 122.203 119.070 -0.180 0.000 2.848 203 H HA 0.156 4.713 4.556 0.001 0.000 0.341 203 H C -1.893 173.068 175.328 -0.612 0.000 1.060 203 H CA -1.132 54.572 56.048 -0.573 0.000 1.444 203 H CB 1.187 30.819 29.762 -0.217 0.000 1.446 203 H HN -0.026 nan 8.280 nan 0.000 0.583 204 P HA -0.160 nan 4.420 nan 0.000 0.218 204 P C 0.780 178.067 177.300 -0.023 0.000 1.147 204 P CA 1.701 64.598 63.100 -0.338 0.000 0.827 204 P CB 0.158 31.622 31.700 -0.393 0.000 0.778 205 R N -1.341 119.231 120.500 0.120 0.000 2.317 205 R HA 0.185 4.526 4.340 0.001 0.000 0.208 205 R C 0.918 177.171 176.300 -0.080 0.000 0.914 205 R CA 0.143 56.233 56.100 -0.016 0.000 1.060 205 R CB 0.224 30.474 30.300 -0.084 0.000 1.015 205 R HN 0.169 nan 8.270 nan 0.000 0.498 206 R N 0.685 121.152 120.500 -0.054 0.000 2.727 206 R HA 0.190 4.531 4.340 0.001 0.000 0.410 206 R C -0.408 175.861 176.300 -0.053 0.000 1.101 206 R CA -0.168 55.898 56.100 -0.057 0.000 1.045 206 R CB 0.787 31.069 30.300 -0.030 0.000 1.380 206 R HN 0.007 nan 8.270 nan 0.000 0.587 207 Q N 0.007 119.768 119.800 -0.066 0.000 2.248 207 Q HA 0.302 4.643 4.340 0.001 0.000 0.263 207 Q C -1.848 174.115 176.000 -0.062 0.000 1.007 207 Q CA -2.187 53.589 55.803 -0.045 0.000 0.877 207 Q CB 1.509 30.241 28.738 -0.010 0.000 1.315 207 Q HN -0.133 nan 8.270 nan 0.000 0.454 208 P HA -0.153 nan 4.420 nan 0.000 0.216 208 P C 0.460 177.728 177.300 -0.052 0.000 1.150 208 P CA 1.422 64.497 63.100 -0.043 0.000 0.837 208 P CB 0.229 31.915 31.700 -0.023 0.000 0.786 209 D N -2.311 118.072 120.400 -0.028 0.000 2.325 209 D HA -0.004 4.637 4.640 0.001 0.000 0.225 209 D C -0.191 175.922 176.300 -0.312 0.000 1.096 209 D CA 0.161 54.139 54.000 -0.037 0.000 0.844 209 D CB -0.934 39.958 40.800 0.154 0.000 0.925 209 D HN 0.005 nan 8.370 nan 0.000 0.513 210 T N 3.201 117.535 114.554 -0.367 0.000 2.799 210 T HA 0.221 4.571 4.350 0.001 0.000 0.296 210 T C -2.333 172.058 174.700 -0.513 0.000 0.947 210 T CA -0.779 60.942 62.100 -0.632 0.000 1.141 210 T CB 1.119 69.787 68.868 -0.333 0.000 0.891 210 T HN 0.074 nan 8.240 nan 0.000 0.533 211 P HA 0.161 nan 4.420 nan 0.000 0.264 211 P C 0.445 177.612 177.300 -0.222 0.000 1.193 211 P CA -0.186 62.710 63.100 -0.339 0.000 0.763 211 P CB 0.464 31.986 31.700 -0.297 0.000 0.810 212 A N 4.042 126.774 122.820 -0.147 0.000 1.978 212 A HA -0.169 4.151 4.320 0.001 0.000 0.220 212 A C 1.447 178.977 177.584 -0.091 0.000 1.170 212 A CA 1.420 53.392 52.037 -0.109 0.000 0.636 212 A CB -0.752 18.201 19.000 -0.079 0.000 0.810 212 A HN 0.627 nan 8.150 nan 0.000 0.448 213 E N 0.271 120.421 120.200 -0.082 0.000 2.303 213 E HA 0.175 4.525 4.350 0.001 0.000 0.211 213 E C 0.306 176.868 176.600 -0.063 0.000 1.223 213 E CA 0.039 56.402 56.400 -0.061 0.000 1.344 213 E CB -0.406 29.269 29.700 -0.042 0.000 1.299 213 E HN 0.576 nan 8.360 nan 0.000 0.441 214 L N 0.544 121.714 121.223 -0.088 0.000 3.298 214 L HA 0.330 4.671 4.340 0.001 0.000 0.296 214 L C 0.561 177.381 176.870 -0.082 0.000 1.237 214 L CA -0.233 54.562 54.840 -0.075 0.000 1.038 214 L CB 0.495 42.505 42.059 -0.081 0.000 1.423 214 L HN -0.009 nan 8.230 nan 0.000 0.605 215 R N 0.000 120.447 120.500 -0.089 0.000 2.786 215 R HA 0.000 4.341 4.340 0.001 0.000 0.208 215 R CA 0.000 56.044 56.100 -0.093 0.000 0.921 215 R CB 0.000 30.243 30.300 -0.095 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535