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 2co1_1_A DATA FIRST_RESID 22 DATA SEQUENCE DLTVSLIPVS GLKAGKNAPS AKIAKLVVNS TTLKEFGVRG ISNNVVDSTG DATA SEQUENCE TAWRVAGKNT GKEIGVGLSS DSLRRSDSTE KWNGVNWMTF NSNDTLDIVL DATA SEQUENCE TGPAQNVTAD TYPITLDVVG YQP 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 22 D HA 0.000 nan 4.640 nan 0.000 0.175 22 D C 0.000 176.289 176.300 -0.018 0.000 2.045 22 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 22 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 23 L N 0.015 121.224 121.223 -0.023 0.000 2.370 23 L HA 0.684 5.024 4.340 -0.000 0.000 0.266 23 L C -0.068 176.775 176.870 -0.044 0.000 1.002 23 L CA -0.811 54.006 54.840 -0.038 0.000 0.818 23 L CB 2.258 44.285 42.059 -0.054 0.000 1.325 23 L HN 0.641 nan 8.230 nan 0.000 0.418 24 T N 0.549 115.070 114.554 -0.055 0.000 2.772 24 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 24 T C -0.668 173.984 174.700 -0.080 0.000 0.994 24 T CA -0.541 61.528 62.100 -0.052 0.000 0.951 24 T CB 0.930 69.777 68.868 -0.035 0.000 0.933 24 T HN 0.241 nan 8.240 nan 0.000 0.447 25 V N 4.465 124.334 119.914 -0.076 0.000 2.459 25 V HA 0.638 4.757 4.120 -0.000 0.000 0.295 25 V C 0.137 176.195 176.094 -0.060 0.000 1.029 25 V CA -0.785 61.458 62.300 -0.095 0.000 0.874 25 V CB 1.846 33.613 31.823 -0.094 0.000 0.985 25 V HN 1.067 nan 8.190 nan 0.000 0.438 26 S N 4.816 120.479 115.700 -0.061 0.000 2.503 26 S HA 0.772 5.242 4.470 -0.000 0.000 0.301 26 S C -0.921 173.662 174.600 -0.028 0.000 1.087 26 S CA -0.536 57.643 58.200 -0.035 0.000 1.042 26 S CB 1.877 65.059 63.200 -0.029 0.000 1.043 26 S HN 0.536 nan 8.310 nan 0.000 0.489 27 L N 3.333 124.551 121.223 -0.008 0.000 2.372 27 L HA 0.630 4.970 4.340 -0.000 0.000 0.273 27 L C -1.636 175.241 176.870 0.013 0.000 0.989 27 L CA -0.395 54.450 54.840 0.008 0.000 0.841 27 L CB 0.603 42.678 42.059 0.026 0.000 1.225 27 L HN 0.655 nan 8.230 nan 0.000 0.414 28 I N 6.993 127.570 120.570 0.011 0.000 2.382 28 I HA 0.426 4.596 4.170 -0.000 0.000 0.286 28 I C -2.121 174.004 176.117 0.014 0.000 1.002 28 I CA -1.785 59.521 61.300 0.010 0.000 1.135 28 I CB 1.658 39.659 38.000 0.003 0.000 1.288 28 I HN 0.477 nan 8.210 nan 0.000 0.448 29 P HA 0.091 nan 4.420 nan 0.000 0.271 29 P C -0.368 176.938 177.300 0.011 0.000 1.220 29 P CA -0.174 62.938 63.100 0.019 0.000 0.768 29 P CB 0.621 32.336 31.700 0.025 0.000 0.848 30 V N 3.460 123.378 119.914 0.007 0.000 2.614 30 V HA 0.138 4.257 4.120 -0.000 0.000 0.291 30 V C 0.847 176.944 176.094 0.004 0.000 1.049 30 V CA 0.011 62.312 62.300 0.002 0.000 1.038 30 V CB 0.881 32.702 31.823 -0.005 0.000 0.980 30 V HN 0.688 nan 8.190 nan 0.000 0.481 31 S N 2.863 118.565 115.700 0.004 0.000 2.617 31 S HA 0.567 5.037 4.470 -0.000 0.000 0.269 31 S C 0.955 175.557 174.600 0.004 0.000 1.292 31 S CA 0.050 58.254 58.200 0.006 0.000 1.010 31 S CB 1.246 64.449 63.200 0.005 0.000 0.944 31 S HN 2.157 nan 8.310 nan 0.000 0.536 32 G N 0.003 108.807 108.800 0.006 0.000 2.295 32 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.287 32 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.287 32 G C -0.365 174.537 174.900 0.003 0.000 1.055 32 G CA 0.226 45.330 45.100 0.005 0.000 0.922 32 G HN 1.135 nan 8.290 nan 0.000 0.503 33 L N 0.053 121.279 121.223 0.006 0.000 2.367 33 L HA 0.715 5.054 4.340 -0.000 0.000 0.275 33 L C 0.034 176.910 176.870 0.011 0.000 1.129 33 L CA -0.390 54.452 54.840 0.002 0.000 0.839 33 L CB 0.612 42.671 42.059 0.001 0.000 1.133 33 L HN 0.091 nan 8.230 nan 0.000 0.453 34 K N 4.650 125.052 120.400 0.004 0.000 2.259 34 K HA 0.672 4.992 4.320 -0.000 0.000 0.249 34 K C -0.473 176.134 176.600 0.012 0.000 0.942 34 K CA -0.502 55.792 56.287 0.011 0.000 0.816 34 K CB 1.635 34.138 32.500 0.005 0.000 1.155 34 K HN 0.750 nan 8.250 nan 0.000 0.428 35 A N 0.903 123.738 122.820 0.025 0.000 2.448 35 A HA 0.562 4.882 4.320 -0.000 0.000 0.239 35 A C 0.820 178.413 177.584 0.014 0.000 1.080 35 A CA 1.158 53.213 52.037 0.031 0.000 0.779 35 A CB -0.498 18.526 19.000 0.040 0.000 1.026 35 A HN 0.924 nan 8.150 nan 0.000 0.499 36 G N 0.063 108.871 108.800 0.012 0.000 2.627 36 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.214 36 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.214 36 G C -0.073 174.822 174.900 -0.008 0.000 1.331 36 G CA 0.009 45.111 45.100 0.003 0.000 0.891 36 G HN 1.001 nan 8.290 nan 0.000 0.539 37 K N 0.853 121.247 120.400 -0.010 0.000 2.436 37 K HA 0.132 4.452 4.320 -0.000 0.000 0.282 37 K C 0.212 176.799 176.600 -0.021 0.000 1.044 37 K CA 0.025 56.302 56.287 -0.017 0.000 1.028 37 K CB -0.150 32.342 32.500 -0.014 0.000 0.919 37 K HN 0.487 nan 8.250 nan 0.000 0.474 38 N N 1.381 120.063 118.700 -0.031 0.000 2.459 38 N HA 0.256 4.995 4.740 -0.000 0.000 0.288 38 N C -0.843 174.646 175.510 -0.034 0.000 1.186 38 N CA -0.545 52.484 53.050 -0.035 0.000 0.917 38 N CB 1.690 40.148 38.487 -0.050 0.000 1.219 38 N HN 0.601 nan 8.380 nan 0.000 0.525 39 A N 1.542 124.343 122.820 -0.032 0.000 2.483 39 A HA 0.279 4.599 4.320 -0.000 0.000 0.238 39 A C -2.161 175.400 177.584 -0.038 0.000 1.070 39 A CA -0.627 51.392 52.037 -0.030 0.000 0.770 39 A CB -0.515 18.469 19.000 -0.026 0.000 1.008 39 A HN 0.378 nan 8.150 nan 0.000 0.497 40 P HA 0.199 nan 4.420 nan 0.000 0.268 40 P C 0.350 177.626 177.300 -0.041 0.000 1.205 40 P CA 0.446 63.522 63.100 -0.039 0.000 0.771 40 P CB 0.831 32.513 31.700 -0.031 0.000 0.858 41 S N -0.081 115.587 115.700 -0.052 0.000 3.521 41 S HA -0.208 4.262 4.470 -0.000 0.000 0.328 41 S C 0.608 175.177 174.600 -0.052 0.000 1.165 41 S CA 0.623 58.791 58.200 -0.054 0.000 0.941 41 S CB -1.658 61.519 63.200 -0.039 0.000 0.951 41 S HN 0.878 nan 8.310 nan 0.000 0.539 42 A N 0.982 123.768 122.820 -0.057 0.000 2.566 42 A HA 0.235 4.555 4.320 -0.000 0.000 0.245 42 A C 0.503 178.051 177.584 -0.060 0.000 1.056 42 A CA 0.684 52.689 52.037 -0.054 0.000 0.757 42 A CB 0.143 19.109 19.000 -0.057 0.000 0.979 42 A HN 0.496 nan 8.150 nan 0.000 0.508 43 K N 1.733 122.106 120.400 -0.045 0.000 2.379 43 K HA 0.303 4.623 4.320 -0.000 0.000 0.284 43 K C 0.898 177.473 176.600 -0.042 0.000 1.044 43 K CA 0.279 56.541 56.287 -0.042 0.000 0.974 43 K CB 0.496 32.980 32.500 -0.027 0.000 0.962 43 K HN 0.732 nan 8.250 nan 0.000 0.474 44 I N -1.130 119.412 120.570 -0.047 0.000 4.471 44 I HA 0.394 4.564 4.170 -0.000 0.000 0.326 44 I C 0.215 176.322 176.117 -0.016 0.000 1.300 44 I CA -0.340 60.936 61.300 -0.040 0.000 1.237 44 I CB 0.964 38.923 38.000 -0.069 0.000 1.195 44 I HN 0.382 nan 8.210 nan 0.000 0.427 45 A N 1.190 124.002 122.820 -0.013 0.000 2.610 45 A HA 0.742 5.062 4.320 -0.000 0.000 0.291 45 A C -1.502 176.084 177.584 0.003 0.000 1.086 45 A CA -0.650 51.390 52.037 0.005 0.000 0.677 45 A CB 1.634 20.649 19.000 0.025 0.000 1.278 45 A HN 0.167 nan 8.150 nan 0.000 0.414 46 K N 0.577 120.981 120.400 0.006 0.000 2.426 46 K HA 0.642 4.962 4.320 -0.000 0.000 0.254 46 K C -1.731 174.868 176.600 -0.001 0.000 0.936 46 K CA -0.511 55.776 56.287 0.000 0.000 0.801 46 K CB 1.531 34.030 32.500 -0.003 0.000 1.139 46 K HN 0.707 nan 8.250 nan 0.000 0.424 47 L N 5.281 126.500 121.223 -0.006 0.000 2.275 47 L HA 0.499 4.839 4.340 -0.000 0.000 0.288 47 L C -1.444 175.395 176.870 -0.052 0.000 1.046 47 L CA -0.350 54.477 54.840 -0.023 0.000 0.805 47 L CB 1.544 43.596 42.059 -0.010 0.000 1.193 47 L HN 0.434 nan 8.230 nan 0.000 0.426 48 V N 5.916 125.785 119.914 -0.075 0.000 2.448 48 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 48 V C -0.547 175.445 176.094 -0.169 0.000 1.025 48 V CA -0.641 61.605 62.300 -0.090 0.000 0.859 48 V CB 1.741 33.532 31.823 -0.052 0.000 0.988 48 V HN 0.521 nan 8.190 nan 0.000 0.431 49 V N 4.779 124.553 119.914 -0.233 0.000 2.443 49 V HA 0.495 4.615 4.120 -0.000 0.000 0.293 49 V C -0.463 175.521 176.094 -0.183 0.000 1.021 49 V CA -0.701 61.386 62.300 -0.355 0.000 0.848 49 V CB 1.792 33.046 31.823 -0.948 0.000 0.998 49 V HN 0.973 nan 8.190 nan 0.000 0.424 50 N N 2.169 120.796 118.700 -0.122 0.000 2.269 50 N HA 0.781 5.521 4.740 -0.000 0.000 0.304 50 N C -1.027 174.461 175.510 -0.037 0.000 1.072 50 N CA -0.419 52.600 53.050 -0.052 0.000 0.802 50 N CB 2.187 40.653 38.487 -0.036 0.000 1.348 50 N HN 0.661 nan 8.380 nan 0.000 0.484 51 S N -0.816 114.881 115.700 -0.005 0.000 2.556 51 S HA 0.422 4.892 4.470 -0.000 0.000 0.271 51 S C 0.076 174.681 174.600 0.007 0.000 1.135 51 S CA -0.613 57.588 58.200 0.001 0.000 0.858 51 S CB 1.114 64.323 63.200 0.016 0.000 1.114 51 S HN 0.630 nan 8.310 nan 0.000 0.468 52 T N -0.510 114.045 114.554 0.001 0.000 3.014 52 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 52 T C 1.417 176.117 174.700 0.000 0.000 1.060 52 T CA 0.904 63.005 62.100 0.002 0.000 1.040 52 T CB -0.309 68.558 68.868 -0.002 0.000 0.971 52 T HN 0.682 nan 8.240 nan 0.000 0.497 53 T N 0.439 114.992 114.554 -0.003 0.000 3.038 53 T HA 0.430 4.780 4.350 -0.000 0.000 0.244 53 T C 0.534 175.228 174.700 -0.010 0.000 1.016 53 T CA -0.303 61.791 62.100 -0.010 0.000 1.098 53 T CB -0.283 68.575 68.868 -0.017 0.000 0.954 53 T HN 0.273 nan 8.240 nan 0.000 0.469 54 L N 1.653 122.876 121.223 0.001 0.000 2.295 54 L HA 0.520 4.860 4.340 -0.000 0.000 0.285 54 L C 1.174 178.070 176.870 0.043 0.000 1.035 54 L CA -1.025 53.820 54.840 0.007 0.000 0.806 54 L CB 1.621 43.687 42.059 0.012 0.000 1.214 54 L HN -0.106 nan 8.230 nan 0.000 0.426 55 K N 1.443 121.865 120.400 0.036 0.000 2.167 55 K HA 0.110 4.430 4.320 -0.000 0.000 0.203 55 K C 0.024 176.694 176.600 0.117 0.000 1.052 55 K CA 0.907 57.229 56.287 0.059 0.000 0.956 55 K CB 0.409 32.925 32.500 0.026 0.000 0.735 55 K HN 0.661 nan 8.250 nan 0.000 0.451 56 E N -0.589 119.700 120.200 0.149 0.000 2.446 56 E HA 0.397 4.747 4.350 -0.000 0.000 0.276 56 E C -1.189 175.585 176.600 0.290 0.000 0.969 56 E CA -0.888 55.631 56.400 0.198 0.000 0.800 56 E CB 1.997 31.799 29.700 0.171 0.000 1.341 56 E HN -0.053 nan 8.360 nan 0.000 0.460 57 F N -1.709 118.331 119.950 0.149 0.000 2.613 57 F HA 0.787 5.313 4.527 -0.000 0.000 0.310 57 F C -0.316 175.592 175.800 0.180 0.000 1.085 57 F CA -0.928 57.146 58.000 0.124 0.000 0.945 57 F CB 1.296 40.359 39.000 0.106 0.000 1.298 57 F HN 0.434 nan 8.300 nan 0.000 0.455 58 G N 1.001 109.904 108.800 0.172 0.000 2.389 58 G HA2 0.583 4.543 3.960 -0.000 0.000 0.328 58 G HA3 0.583 4.543 3.960 -0.000 0.000 0.328 58 G C -1.897 173.409 174.900 0.677 0.000 1.133 58 G CA -1.068 44.222 45.100 0.317 0.000 0.891 58 G HN 1.022 nan 8.290 nan 0.000 0.485 59 V N 2.086 122.413 119.914 0.688 0.000 2.709 59 V HA 0.789 4.909 4.120 -0.000 0.000 0.308 59 V C -0.690 175.555 176.094 0.252 0.000 1.062 59 V CA -0.989 61.644 62.300 0.554 0.000 0.901 59 V CB 1.856 33.954 31.823 0.459 0.000 1.003 59 V HN 0.840 nan 8.190 nan 0.000 0.425 60 R N 3.624 124.126 120.500 0.005 0.000 2.744 60 R HA 0.651 4.991 4.340 -0.000 0.000 0.279 60 R C -0.039 176.002 176.300 -0.432 0.000 0.977 60 R CA -0.410 55.491 56.100 -0.332 0.000 0.906 60 R CB 2.276 32.135 30.300 -0.734 0.000 1.197 60 R HN 0.918 nan 8.270 nan 0.000 0.463 61 G N 2.410 110.719 108.800 -0.819 0.000 2.444 61 G HA2 0.366 4.326 3.960 -0.000 0.000 0.268 61 G HA3 0.366 4.326 3.960 -0.000 0.000 0.268 61 G C -0.234 173.992 174.900 -1.122 0.000 1.203 61 G CA -0.410 43.632 45.100 -1.764 0.000 0.835 61 G HN 0.300 nan 8.290 nan 0.000 0.543 62 I N 1.802 121.831 120.570 -0.902 0.000 2.355 62 I HA 0.472 4.641 4.170 -0.000 0.000 0.288 62 I C 0.288 176.184 176.117 -0.369 0.000 0.999 62 I CA -0.289 60.734 61.300 -0.461 0.000 1.163 62 I CB 0.616 38.474 38.000 -0.236 0.000 1.316 62 I HN 0.667 nan 8.210 nan 0.000 0.454 63 S N 4.830 120.392 115.700 -0.230 0.000 2.661 63 S HA 0.380 4.850 4.470 -0.000 0.000 0.268 63 S C 0.194 174.788 174.600 -0.011 0.000 1.162 63 S CA -0.769 57.404 58.200 -0.046 0.000 0.817 63 S CB 1.531 64.804 63.200 0.121 0.000 1.141 63 S HN 0.454 nan 8.310 nan 0.000 0.477 64 N N 1.050 119.769 118.700 0.032 0.000 2.381 64 N HA 0.024 4.764 4.740 -0.000 0.000 0.182 64 N C -0.023 175.509 175.510 0.037 0.000 1.025 64 N CA 0.781 53.847 53.050 0.027 0.000 0.888 64 N CB -0.609 37.898 38.487 0.033 0.000 0.965 64 N HN 0.731 nan 8.380 nan 0.000 0.438 65 N N 0.477 119.221 118.700 0.072 0.000 2.762 65 N HA 0.170 4.910 4.740 -0.000 0.000 0.252 65 N C -1.519 174.067 175.510 0.126 0.000 1.269 65 N CA -0.151 52.948 53.050 0.081 0.000 0.799 65 N CB 0.916 39.450 38.487 0.078 0.000 1.173 65 N HN -0.281 nan 8.380 nan 0.000 0.516 66 V N 3.042 123.008 119.914 0.086 0.000 2.432 66 V HA 0.076 4.196 4.120 -0.000 0.000 0.271 66 V C 1.366 177.510 176.094 0.083 0.000 1.046 66 V CA -0.280 62.085 62.300 0.108 0.000 0.945 66 V CB 1.233 33.065 31.823 0.014 0.000 0.992 66 V HN 0.527 nan 8.190 nan 0.000 0.471 67 V N 0.480 120.459 119.914 0.108 0.000 3.578 67 V HA 0.337 4.457 4.120 -0.000 0.000 0.290 67 V C 0.227 176.349 176.094 0.046 0.000 1.376 67 V CA 0.324 62.661 62.300 0.062 0.000 1.083 67 V CB -0.076 31.776 31.823 0.048 0.000 0.911 67 V HN 0.871 nan 8.190 nan 0.000 0.433 68 D N -0.814 119.619 120.400 0.054 0.000 2.592 68 D HA 0.332 4.972 4.640 -0.000 0.000 0.263 68 D C 1.072 177.379 176.300 0.011 0.000 1.132 68 D CA 0.187 54.206 54.000 0.031 0.000 0.996 68 D CB 1.240 42.062 40.800 0.037 0.000 1.442 68 D HN 0.046 nan 8.370 nan 0.000 0.486 69 S N -1.422 114.279 115.700 0.001 0.000 2.474 69 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 69 S C 1.340 175.917 174.600 -0.038 0.000 0.997 69 S CA 1.294 59.484 58.200 -0.016 0.000 0.949 69 S CB -1.001 62.193 63.200 -0.010 0.000 0.766 69 S HN 0.709 nan 8.310 nan 0.000 0.517 70 T N -2.994 111.542 114.554 -0.031 0.000 3.085 70 T HA 0.537 4.887 4.350 -0.000 0.000 0.264 70 T C 1.327 175.971 174.700 -0.094 0.000 1.019 70 T CA 0.189 62.255 62.100 -0.058 0.000 0.910 70 T CB -0.032 68.831 68.868 -0.008 0.000 1.059 70 T HN 0.953 nan 8.240 nan 0.000 0.542 71 G N 2.250 111.011 108.800 -0.066 0.000 2.283 71 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.280 71 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.280 71 G C 0.677 175.626 174.900 0.083 0.000 1.029 71 G CA 0.787 45.846 45.100 -0.069 0.000 0.840 71 G HN 0.945 nan 8.290 nan 0.000 0.505 72 T N -4.050 110.621 114.554 0.195 0.000 3.054 72 T HA 0.697 5.047 4.350 -0.000 0.000 0.255 72 T C 0.725 175.620 174.700 0.325 0.000 1.035 72 T CA 1.096 63.385 62.100 0.316 0.000 0.941 72 T CB 1.027 70.018 68.868 0.204 0.000 1.026 72 T HN 1.691 nan 8.240 nan 0.000 0.533 73 A N 1.052 124.061 122.820 0.315 0.000 2.422 73 A HA 0.763 5.083 4.320 -0.000 0.000 0.302 73 A C -1.369 176.402 177.584 0.311 0.000 1.041 73 A CA -1.287 50.833 52.037 0.138 0.000 0.708 73 A CB 1.352 20.367 19.000 0.024 0.000 1.257 73 A HN 0.679 nan 8.150 nan 0.000 0.414 74 W N 0.965 122.252 121.300 -0.022 0.000 2.959 74 W HA 0.785 5.445 4.660 0.000 0.000 0.358 74 W C -1.309 175.201 176.519 -0.015 0.000 1.228 74 W CA -0.868 56.465 57.345 -0.020 0.000 1.183 74 W CB 0.890 30.337 29.460 -0.021 0.000 1.467 74 W HN 0.637 nan 8.180 nan 0.000 0.578 75 R N 1.692 122.302 120.500 0.183 0.000 2.562 75 R HA 0.670 5.009 4.340 -0.000 0.000 0.298 75 R C -0.885 175.516 176.300 0.169 0.000 0.961 75 R CA -1.095 55.045 56.100 0.067 0.000 0.881 75 R CB 2.283 32.619 30.300 0.059 0.000 1.159 75 R HN 0.594 nan 8.270 nan 0.000 0.450 76 V N -0.639 119.336 119.914 0.101 0.000 2.680 76 V HA 0.873 4.993 4.120 -0.000 0.000 0.309 76 V C -0.329 175.895 176.094 0.217 0.000 1.052 76 V CA -0.903 61.508 62.300 0.186 0.000 0.908 76 V CB 1.757 33.708 31.823 0.213 0.000 1.001 76 V HN 0.855 nan 8.190 nan 0.000 0.431 77 A N 3.498 126.439 122.820 0.202 0.000 2.301 77 A HA 0.838 5.158 4.320 -0.000 0.000 0.312 77 A C 0.709 178.364 177.584 0.119 0.000 1.182 77 A CA -0.009 52.130 52.037 0.170 0.000 0.826 77 A CB 0.652 19.704 19.000 0.087 0.000 1.134 77 A HN 1.991 nan 8.150 nan 0.000 0.501 78 G N 0.923 109.706 108.800 -0.029 0.000 2.432 78 G HA2 0.273 4.233 3.960 -0.000 0.000 0.239 78 G HA3 0.273 4.233 3.960 -0.000 0.000 0.239 78 G C 0.592 175.350 174.900 -0.237 0.000 1.291 78 G CA -0.294 44.507 45.100 -0.500 0.000 0.863 78 G HN 0.857 nan 8.290 nan 0.000 0.560 79 K N 1.209 121.464 120.400 -0.242 0.000 2.097 79 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 79 K C 1.841 178.380 176.600 -0.103 0.000 1.050 79 K CA 1.297 57.508 56.287 -0.126 0.000 0.938 79 K CB 0.101 32.539 32.500 -0.102 0.000 0.718 79 K HN 0.428 nan 8.250 nan 0.000 0.442 80 N N -0.535 118.088 118.700 -0.129 0.000 2.432 80 N HA -0.050 4.690 4.740 -0.000 0.000 0.174 80 N C 1.615 177.084 175.510 -0.069 0.000 1.037 80 N CA 1.413 54.412 53.050 -0.085 0.000 0.892 80 N CB 0.522 38.961 38.487 -0.080 0.000 1.049 80 N HN 0.279 nan 8.380 nan 0.000 0.442 81 T N -3.825 110.677 114.554 -0.087 0.000 2.990 81 T HA 0.311 4.660 4.350 -0.000 0.000 0.250 81 T C 1.439 176.121 174.700 -0.030 0.000 1.041 81 T CA 0.740 62.811 62.100 -0.048 0.000 1.010 81 T CB 0.608 69.454 68.868 -0.037 0.000 1.003 81 T HN 0.196 nan 8.240 nan 0.000 0.499 82 G N 1.719 110.494 108.800 -0.042 0.000 2.184 82 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 82 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 82 G C 0.044 174.961 174.900 0.029 0.000 0.975 82 G CA 0.374 45.469 45.100 -0.008 0.000 0.642 82 G HN 0.688 nan 8.290 nan 0.000 0.536 83 K N 0.980 121.408 120.400 0.045 0.000 2.326 83 K HA 0.374 4.693 4.320 -0.000 0.000 0.275 83 K C 0.469 177.185 176.600 0.194 0.000 1.018 83 K CA 0.018 56.366 56.287 0.102 0.000 0.962 83 K CB 0.500 33.067 32.500 0.111 0.000 0.953 83 K HN 0.420 nan 8.250 nan 0.000 0.475 84 E N 2.807 123.089 120.200 0.136 0.000 2.266 84 E HA 0.270 4.620 4.350 -0.000 0.000 0.277 84 E C -0.318 176.312 176.600 0.049 0.000 1.018 84 E CA -0.527 55.943 56.400 0.117 0.000 0.840 84 E CB 1.081 30.818 29.700 0.062 0.000 1.082 84 E HN 0.421 nan 8.360 nan 0.000 0.395 85 I N -1.899 118.648 120.570 -0.039 0.000 2.740 85 I HA 0.658 4.828 4.170 -0.000 0.000 0.303 85 I C 0.161 176.178 176.117 -0.166 0.000 1.044 85 I CA -1.173 60.019 61.300 -0.180 0.000 1.064 85 I CB 1.932 39.672 38.000 -0.434 0.000 1.249 85 I HN 0.432 nan 8.210 nan 0.000 0.433 86 G N 3.689 112.380 108.800 -0.181 0.000 2.319 86 G HA2 0.562 4.522 3.960 -0.000 0.000 0.308 86 G HA3 0.562 4.522 3.960 -0.000 0.000 0.308 86 G C -0.456 174.259 174.900 -0.308 0.000 1.117 86 G CA -0.477 44.499 45.100 -0.207 0.000 0.903 86 G HN 0.880 nan 8.290 nan 0.000 0.436 87 V N 0.816 120.436 119.914 -0.491 0.000 3.001 87 V HA 1.084 5.204 4.120 -0.000 0.000 0.314 87 V C 0.255 175.799 176.094 -0.916 0.000 1.099 87 V CA -0.127 61.774 62.300 -0.665 0.000 0.989 87 V CB 1.627 33.018 31.823 -0.720 0.000 1.040 87 V HN 1.531 nan 8.190 nan 0.000 0.434 88 G N 1.299 109.672 108.800 -0.712 0.000 2.342 88 G HA2 0.431 4.391 3.960 -0.000 0.000 0.297 88 G HA3 0.431 4.391 3.960 -0.000 0.000 0.297 88 G C -1.439 173.332 174.900 -0.215 0.000 1.313 88 G CA -1.126 43.654 45.100 -0.533 0.000 0.830 88 G HN 0.968 nan 8.290 nan 0.000 0.506 89 L N 1.718 122.925 121.223 -0.026 0.000 2.453 89 L HA 0.336 4.676 4.340 -0.000 0.000 0.272 89 L C 1.598 178.463 176.870 -0.008 0.000 1.182 89 L CA -0.342 54.506 54.840 0.014 0.000 0.858 89 L CB 0.993 43.103 42.059 0.085 0.000 1.120 89 L HN 0.778 nan 8.230 nan 0.000 0.474 90 S N 1.559 117.252 115.700 -0.013 0.000 2.576 90 S HA 0.021 4.490 4.470 -0.000 0.000 0.272 90 S C 1.205 175.818 174.600 0.020 0.000 1.352 90 S CA -0.318 57.877 58.200 -0.009 0.000 1.021 90 S CB 1.246 64.440 63.200 -0.010 0.000 0.887 90 S HN 0.630 nan 8.310 nan 0.000 0.542 91 S N 1.457 117.165 115.700 0.013 0.000 2.365 91 S HA -0.144 4.325 4.470 -0.000 0.000 0.225 91 S C 1.422 176.046 174.600 0.041 0.000 1.039 91 S CA 1.699 59.914 58.200 0.025 0.000 1.033 91 S CB -0.722 62.485 63.200 0.011 0.000 0.887 91 S HN 0.824 nan 8.310 nan 0.000 0.447 92 D N 1.167 121.588 120.400 0.035 0.000 2.117 92 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 92 D C 2.199 178.544 176.300 0.076 0.000 0.987 92 D CA 1.047 55.074 54.000 0.045 0.000 0.829 92 D CB -0.533 40.286 40.800 0.032 0.000 0.961 92 D HN 0.294 nan 8.370 nan 0.000 0.460 93 S N 0.541 116.289 115.700 0.080 0.000 2.368 93 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 93 S C 2.248 177.014 174.600 0.278 0.000 1.030 93 S CA 0.477 58.751 58.200 0.122 0.000 0.999 93 S CB -0.276 62.942 63.200 0.031 0.000 0.844 93 S HN 0.233 nan 8.310 nan 0.000 0.459 94 L N 0.963 122.316 121.223 0.215 0.000 2.079 94 L HA -0.100 4.240 4.340 -0.000 0.000 0.210 94 L C 2.660 179.613 176.870 0.137 0.000 1.081 94 L CA 1.240 56.217 54.840 0.228 0.000 0.752 94 L CB -0.403 41.733 42.059 0.127 0.000 0.896 94 L HN 0.216 nan 8.230 nan 0.000 0.433 95 R N -0.294 120.265 120.500 0.099 0.000 2.235 95 R HA -0.060 4.280 4.340 -0.000 0.000 0.213 95 R C 2.056 178.385 176.300 0.048 0.000 1.059 95 R CA 0.614 56.744 56.100 0.050 0.000 0.997 95 R CB -0.057 30.267 30.300 0.040 0.000 0.884 95 R HN 0.320 nan 8.270 nan 0.000 0.462 96 R N 0.058 120.624 120.500 0.110 0.000 2.310 96 R HA 0.095 4.434 4.340 -0.000 0.000 0.202 96 R C 0.570 176.895 176.300 0.041 0.000 0.933 96 R CA -0.093 56.075 56.100 0.113 0.000 1.054 96 R CB 0.307 30.723 30.300 0.194 0.000 0.985 96 R HN -0.069 nan 8.270 nan 0.000 0.489 97 S N 0.994 116.622 115.700 -0.121 0.000 2.573 97 S HA -0.091 4.379 4.470 -0.000 0.000 0.297 97 S C 0.558 174.947 174.600 -0.353 0.000 1.280 97 S CA -0.214 57.633 58.200 -0.589 0.000 1.061 97 S CB 0.409 63.284 63.200 -0.541 0.000 0.812 97 S HN 0.178 nan 8.310 nan 0.000 0.500 98 D N 1.436 121.595 120.400 -0.402 0.000 2.162 98 D HA 0.102 4.741 4.640 -0.000 0.000 0.205 98 D C 0.740 176.916 176.300 -0.207 0.000 0.964 98 D CA 1.085 54.951 54.000 -0.224 0.000 0.847 98 D CB 0.070 40.766 40.800 -0.172 0.000 0.988 98 D HN 0.622 nan 8.370 nan 0.000 0.480 99 S N -1.825 113.704 115.700 -0.284 0.000 2.615 99 S HA 0.416 4.886 4.470 -0.000 0.000 0.268 99 S C -1.078 173.372 174.600 -0.251 0.000 1.146 99 S CA -0.927 57.142 58.200 -0.219 0.000 0.818 99 S CB 1.834 64.933 63.200 -0.169 0.000 1.111 99 S HN -0.133 nan 8.310 nan 0.000 0.465 100 T N 2.351 116.807 114.554 -0.164 0.000 2.756 100 T HA 0.593 4.942 4.350 -0.000 0.000 0.290 100 T C -0.757 173.887 174.700 -0.094 0.000 0.985 100 T CA -0.606 61.422 62.100 -0.120 0.000 0.955 100 T CB 0.909 69.737 68.868 -0.066 0.000 0.930 100 T HN 0.534 nan 8.240 nan 0.000 0.451 101 E N 2.261 122.393 120.200 -0.113 0.000 2.239 101 E HA 0.495 4.845 4.350 -0.000 0.000 0.261 101 E C -0.278 176.372 176.600 0.085 0.000 1.016 101 E CA -0.859 55.492 56.400 -0.081 0.000 0.882 101 E CB 1.711 31.219 29.700 -0.319 0.000 1.190 101 E HN 0.423 nan 8.360 nan 0.000 0.415 102 K N 0.772 121.249 120.400 0.128 0.000 2.292 102 K HA 0.325 4.645 4.320 -0.000 0.000 0.257 102 K C -1.115 175.682 176.600 0.329 0.000 0.940 102 K CA -0.748 55.677 56.287 0.231 0.000 0.811 102 K CB 1.701 34.296 32.500 0.158 0.000 1.120 102 K HN 0.358 nan 8.250 nan 0.000 0.428 103 W N 4.545 125.960 121.300 0.192 0.000 2.424 103 W HA 0.249 4.909 4.660 -0.000 0.000 0.318 103 W C -0.553 176.052 176.519 0.143 0.000 1.016 103 W CA -1.086 56.331 57.345 0.120 0.000 1.268 103 W CB 0.136 29.607 29.460 0.019 0.000 1.297 103 W HN 0.667 nan 8.180 nan 0.000 0.428 104 N N 3.827 122.652 118.700 0.208 0.000 2.727 104 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 104 N C 1.054 176.602 175.510 0.063 0.000 1.048 104 N CA 2.114 55.182 53.050 0.030 0.000 0.714 104 N CB -1.311 37.067 38.487 -0.182 0.000 0.959 104 N HN 1.182 nan 8.380 nan 0.000 0.544 105 G N -2.727 106.144 108.800 0.119 0.000 2.189 105 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.267 105 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.267 105 G C 0.085 175.048 174.900 0.104 0.000 0.975 105 G CA 0.497 45.653 45.100 0.093 0.000 0.644 105 G HN 0.508 nan 8.290 nan 0.000 0.537 106 V N 1.674 121.689 119.914 0.169 0.000 2.407 106 V HA 0.379 4.499 4.120 -0.000 0.000 0.278 106 V C 0.194 176.428 176.094 0.233 0.000 1.037 106 V CA -1.291 61.101 62.300 0.153 0.000 0.900 106 V CB 1.548 33.474 31.823 0.171 0.000 0.983 106 V HN 0.306 nan 8.190 nan 0.000 0.459 107 N N 4.003 122.744 118.700 0.069 0.000 2.452 107 N HA 0.161 4.900 4.740 -0.000 0.000 0.266 107 N C -1.078 174.411 175.510 -0.035 0.000 1.175 107 N CA 0.097 53.183 53.050 0.061 0.000 0.945 107 N CB 0.629 39.112 38.487 -0.007 0.000 1.063 107 N HN 0.633 nan 8.380 nan 0.000 0.472 108 W N 2.546 123.854 121.300 0.014 0.000 2.471 108 W HA 0.422 5.082 4.660 -0.000 0.000 0.318 108 W C 0.283 176.746 176.519 -0.092 0.000 1.034 108 W CA -0.610 56.734 57.345 -0.002 0.000 1.224 108 W CB 0.741 30.206 29.460 0.009 0.000 1.335 108 W HN 0.157 nan 8.180 nan 0.000 0.452 109 M N 3.416 123.085 119.600 0.114 0.000 2.228 109 M HA 0.226 4.705 4.480 -0.000 0.000 0.351 109 M C 0.740 176.965 176.300 -0.124 0.000 1.233 109 M CA 0.420 55.684 55.300 -0.060 0.000 1.129 109 M CB 0.592 33.170 32.600 -0.037 0.000 1.604 109 M HN 0.464 nan 8.290 nan 0.000 0.457 110 T N 0.350 114.617 114.554 -0.478 0.000 2.888 110 T HA 0.799 5.149 4.350 -0.000 0.000 0.284 110 T C -0.774 173.395 174.700 -0.886 0.000 1.017 110 T CA -0.683 61.115 62.100 -0.504 0.000 1.022 110 T CB 1.154 69.736 68.868 -0.478 0.000 1.013 110 T HN 0.399 nan 8.240 nan 0.000 0.465 111 F N 0.019 119.627 119.950 -0.569 0.000 2.643 111 F HA 0.478 5.005 4.527 -0.001 0.000 0.314 111 F C 0.134 175.741 175.800 -0.322 0.000 1.096 111 F CA -1.448 56.275 58.000 -0.461 0.000 0.953 111 F CB 1.422 40.077 39.000 -0.575 0.000 1.345 111 F HN 0.432 nan 8.300 nan 0.000 0.468 112 N N 0.941 119.709 118.700 0.114 0.000 2.483 112 N HA 0.106 4.845 4.740 -0.000 0.000 0.264 112 N C -0.172 175.548 175.510 0.351 0.000 1.197 112 N CA 0.079 53.233 53.050 0.173 0.000 0.927 112 N CB 0.856 39.425 38.487 0.138 0.000 1.065 112 N HN 0.488 nan 8.380 nan 0.000 0.461 113 S N 2.014 117.928 115.700 0.357 0.000 2.572 113 S HA 0.025 4.495 4.470 -0.000 0.000 0.267 113 S C 0.370 175.089 174.600 0.198 0.000 1.361 113 S CA -0.255 58.151 58.200 0.343 0.000 1.009 113 S CB 0.101 63.431 63.200 0.217 0.000 0.888 113 S HN 0.650 nan 8.310 nan 0.000 0.553 114 N N 1.689 120.457 118.700 0.115 0.000 2.726 114 N HA -0.146 4.594 4.740 -0.000 0.000 0.253 114 N C -1.149 174.411 175.510 0.084 0.000 1.059 114 N CA 0.943 54.034 53.050 0.068 0.000 0.701 114 N CB -1.060 37.461 38.487 0.056 0.000 0.899 114 N HN 0.660 nan 8.380 nan 0.000 0.548 115 D N -1.171 119.284 120.400 0.093 0.000 2.653 115 D HA 0.453 5.093 4.640 -0.000 0.000 0.258 115 D C -0.773 175.570 176.300 0.073 0.000 1.252 115 D CA -0.022 54.042 54.000 0.107 0.000 0.777 115 D CB 1.282 42.195 40.800 0.188 0.000 1.339 115 D HN 0.117 nan 8.370 nan 0.000 0.422 116 T N -0.570 114.018 114.554 0.057 0.000 2.912 116 T HA 0.810 5.160 4.350 -0.000 0.000 0.288 116 T C -0.283 174.432 174.700 0.024 0.000 1.030 116 T CA -0.717 61.398 62.100 0.025 0.000 1.020 116 T CB 0.897 69.771 68.868 0.011 0.000 1.056 116 T HN 0.282 nan 8.240 nan 0.000 0.480 117 L N 1.349 122.567 121.223 -0.008 0.000 2.341 117 L HA 0.565 4.905 4.340 -0.000 0.000 0.267 117 L C -0.516 176.337 176.870 -0.027 0.000 1.009 117 L CA -1.242 53.571 54.840 -0.046 0.000 0.819 117 L CB 2.037 44.005 42.059 -0.151 0.000 1.323 117 L HN 0.683 nan 8.230 nan 0.000 0.425 118 D N 2.489 122.874 120.400 -0.025 0.000 2.198 118 D HA 0.389 5.029 4.640 -0.000 0.000 0.245 118 D C -0.463 175.824 176.300 -0.022 0.000 1.079 118 D CA -0.259 53.730 54.000 -0.018 0.000 0.854 118 D CB 2.355 43.146 40.800 -0.014 0.000 1.148 118 D HN 0.077 nan 8.370 nan 0.000 0.456 119 I N 2.565 123.123 120.570 -0.021 0.000 2.359 119 I HA 0.268 4.438 4.170 -0.000 0.000 0.294 119 I C 0.587 176.657 176.117 -0.077 0.000 0.987 119 I CA -0.850 60.424 61.300 -0.043 0.000 1.225 119 I CB 1.065 39.061 38.000 -0.007 0.000 1.366 119 I HN 0.108 nan 8.210 nan 0.000 0.466 120 V N 4.780 124.619 119.914 -0.124 0.000 3.130 120 V HA 0.580 4.700 4.120 -0.000 0.000 0.310 120 V C -0.479 175.507 176.094 -0.179 0.000 1.158 120 V CA -1.135 61.091 62.300 -0.123 0.000 1.029 120 V CB 2.337 34.107 31.823 -0.089 0.000 1.057 120 V HN 0.475 nan 8.190 nan 0.000 0.436 121 L N 3.478 124.608 121.223 -0.156 0.000 2.433 121 L HA 0.363 4.703 4.340 -0.000 0.000 0.275 121 L C 1.039 177.820 176.870 -0.148 0.000 1.128 121 L CA 0.155 54.891 54.840 -0.174 0.000 0.875 121 L CB 0.969 42.939 42.059 -0.149 0.000 1.171 121 L HN 1.039 nan 8.230 nan 0.000 0.463 122 T N 0.550 115.002 114.554 -0.170 0.000 2.868 122 T HA 0.594 4.944 4.350 -0.000 0.000 0.292 122 T C 0.721 175.363 174.700 -0.096 0.000 1.028 122 T CA 0.108 62.129 62.100 -0.131 0.000 1.059 122 T CB 1.757 70.538 68.868 -0.144 0.000 0.991 122 T HN 0.962 nan 8.240 nan 0.000 0.531 123 G N 2.493 111.251 108.800 -0.070 0.000 2.593 123 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.237 123 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.237 123 G C -2.681 172.191 174.900 -0.047 0.000 1.312 123 G CA -0.574 44.494 45.100 -0.052 0.000 0.896 123 G HN 0.929 nan 8.290 nan 0.000 0.574 124 P HA 0.512 nan 4.420 nan 0.000 0.272 124 P C 0.418 177.694 177.300 -0.041 0.000 1.230 124 P CA 0.474 63.553 63.100 -0.035 0.000 0.788 124 P CB 0.351 32.034 31.700 -0.028 0.000 0.949 125 A N 2.136 124.934 122.820 -0.037 0.000 2.598 125 A HA -0.056 4.264 4.320 -0.000 0.000 0.239 125 A C 0.159 177.717 177.584 -0.043 0.000 1.032 125 A CA 0.560 52.573 52.037 -0.040 0.000 0.760 125 A CB -0.670 18.311 19.000 -0.031 0.000 0.946 125 A HN 0.523 nan 8.150 nan 0.000 0.512 126 Q N 1.159 120.926 119.800 -0.055 0.000 2.266 126 Q HA 0.272 4.612 4.340 -0.000 0.000 0.261 126 Q C -0.466 175.505 176.000 -0.049 0.000 0.985 126 Q CA -0.920 54.847 55.803 -0.059 0.000 0.873 126 Q CB 1.456 30.141 28.738 -0.088 0.000 1.306 126 Q HN 0.764 nan 8.270 nan 0.000 0.447 127 N N 1.795 120.473 118.700 -0.037 0.000 2.462 127 N HA 0.183 4.922 4.740 -0.000 0.000 0.242 127 N C -1.482 174.016 175.510 -0.020 0.000 1.010 127 N CA -0.073 52.964 53.050 -0.023 0.000 0.939 127 N CB 0.930 39.410 38.487 -0.011 0.000 1.127 127 N HN 0.264 nan 8.380 nan 0.000 0.509 128 V N 3.185 123.086 119.914 -0.022 0.000 2.383 128 V HA 0.248 4.368 4.120 -0.000 0.000 0.275 128 V C 0.669 176.799 176.094 0.061 0.000 1.036 128 V CA -0.619 61.673 62.300 -0.013 0.000 0.889 128 V CB 1.221 33.003 31.823 -0.068 0.000 0.985 128 V HN 0.510 nan 8.190 nan 0.000 0.459 129 T N 4.440 119.071 114.554 0.128 0.000 2.884 129 T HA 0.413 4.763 4.350 -0.000 0.000 0.298 129 T C 0.618 175.418 174.700 0.167 0.000 0.998 129 T CA -0.045 62.130 62.100 0.125 0.000 1.124 129 T CB 1.080 70.015 68.868 0.112 0.000 0.931 129 T HN 0.968 nan 8.240 nan 0.000 0.531 130 A N 3.453 126.329 122.820 0.093 0.000 2.545 130 A HA 0.413 4.733 4.320 -0.000 0.000 0.253 130 A C 0.462 178.064 177.584 0.030 0.000 1.074 130 A CA 0.153 52.235 52.037 0.076 0.000 0.760 130 A CB -0.208 18.814 19.000 0.037 0.000 1.005 130 A HN 0.872 nan 8.150 nan 0.000 0.506 131 D N -0.116 120.291 120.400 0.011 0.000 2.804 131 D HA 0.327 4.967 4.640 -0.000 0.000 0.309 131 D C -1.162 175.018 176.300 -0.199 0.000 1.311 131 D CA -0.208 53.680 54.000 -0.188 0.000 0.765 131 D CB 0.938 41.461 40.800 -0.463 0.000 1.293 131 D HN 0.342 nan 8.370 nan 0.000 0.434 132 T N 1.367 115.747 114.554 -0.291 0.000 2.771 132 T HA 0.576 4.926 4.350 -0.000 0.000 0.281 132 T C -0.931 173.586 174.700 -0.304 0.000 0.982 132 T CA -0.205 61.799 62.100 -0.159 0.000 0.978 132 T CB 0.266 69.088 68.868 -0.076 0.000 0.930 132 T HN 0.122 nan 8.240 nan 0.000 0.447 133 Y N 3.812 124.121 120.300 0.016 0.000 2.328 133 Y HA 0.411 4.961 4.550 0.000 0.000 0.336 133 Y C -1.928 173.996 175.900 0.039 0.000 0.960 133 Y CA -2.618 55.497 58.100 0.025 0.000 1.134 133 Y CB 1.140 39.609 38.460 0.016 0.000 1.166 133 Y HN 0.441 nan 8.280 nan 0.000 0.464 134 P HA 0.336 nan 4.420 nan 0.000 0.281 134 P C -0.668 176.740 177.300 0.180 0.000 1.252 134 P CA 0.046 63.228 63.100 0.136 0.000 0.778 134 P CB 1.483 33.239 31.700 0.094 0.000 0.895 135 I N 2.595 123.267 120.570 0.170 0.000 2.418 135 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 135 I C -0.168 176.057 176.117 0.181 0.000 1.008 135 I CA -0.257 61.181 61.300 0.229 0.000 1.104 135 I CB 2.020 40.143 38.000 0.205 0.000 1.264 135 I HN 0.237 nan 8.210 nan 0.000 0.438 136 T N 7.140 121.798 114.554 0.172 0.000 2.841 136 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 136 T C -0.426 174.245 174.700 -0.048 0.000 0.991 136 T CA -0.528 61.602 62.100 0.050 0.000 0.966 136 T CB 1.540 70.411 68.868 0.006 0.000 0.962 136 T HN 0.263 nan 8.240 nan 0.000 0.438 137 L N 2.434 123.645 121.223 -0.021 0.000 2.365 137 L HA 0.542 4.882 4.340 -0.000 0.000 0.273 137 L C -0.515 176.353 176.870 -0.002 0.000 1.000 137 L CA -1.050 53.757 54.840 -0.054 0.000 0.819 137 L CB 1.979 44.065 42.059 0.046 0.000 1.284 137 L HN 0.522 nan 8.230 nan 0.000 0.418 138 D N 2.091 122.497 120.400 0.010 0.000 2.232 138 D HA 0.455 5.095 4.640 -0.000 0.000 0.242 138 D C -0.959 175.540 176.300 0.333 0.000 1.093 138 D CA -0.092 54.009 54.000 0.169 0.000 0.845 138 D CB 2.042 42.967 40.800 0.209 0.000 1.124 138 D HN 0.040 nan 8.370 nan 0.000 0.467 139 V N 3.549 123.635 119.914 0.287 0.000 2.604 139 V HA 0.593 4.713 4.120 -0.000 0.000 0.305 139 V C -0.167 176.042 176.094 0.192 0.000 1.043 139 V CA -0.820 61.656 62.300 0.294 0.000 0.888 139 V CB 2.103 34.001 31.823 0.126 0.000 0.995 139 V HN 0.352 nan 8.190 nan 0.000 0.429 140 V N 2.717 122.707 119.914 0.127 0.000 2.971 140 V HA 0.859 4.978 4.120 -0.000 0.000 0.309 140 V C 0.334 176.402 176.094 -0.043 0.000 1.130 140 V CA -0.063 62.181 62.300 -0.093 0.000 0.964 140 V CB 2.417 33.967 31.823 -0.455 0.000 1.029 140 V HN 1.026 nan 8.190 nan 0.000 0.427 141 G N 3.119 111.870 108.800 -0.081 0.000 2.406 141 G HA2 0.442 4.402 3.960 -0.000 0.000 0.251 141 G HA3 0.442 4.402 3.960 -0.000 0.000 0.251 141 G C -1.482 173.373 174.900 -0.074 0.000 1.271 141 G CA 0.108 45.191 45.100 -0.027 0.000 0.859 141 G HN 0.950 nan 8.290 nan 0.000 0.540 142 Y N 1.038 121.255 120.300 -0.138 0.000 2.406 142 Y HA 0.528 5.078 4.550 -0.000 0.000 0.340 142 Y C -0.469 175.360 175.900 -0.118 0.000 0.975 142 Y CA -1.110 56.879 58.100 -0.186 0.000 1.056 142 Y CB 2.477 40.825 38.460 -0.187 0.000 1.210 142 Y HN 0.478 nan 8.280 nan 0.000 0.448 143 Q N 7.390 126.711 119.800 -0.798 0.000 2.368 143 Q HA 0.496 4.836 4.340 -0.000 0.000 0.263 143 Q C -2.434 173.052 176.000 -0.857 0.000 1.009 143 Q CA -2.139 53.306 55.803 -0.596 0.000 0.818 143 Q CB 1.308 29.832 28.738 -0.357 0.000 1.239 143 Q HN 0.493 nan 8.270 nan 0.000 0.464 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 62.981 63.100 -0.198 0.000 0.800 144 P CB 0.000 31.709 31.700 0.015 0.000 0.726