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 2cny_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 0.000 176.288 176.300 -0.020 0.000 2.045 22 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 22 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 23 L N 0.122 121.329 121.223 -0.026 0.000 2.365 23 L HA 0.574 4.914 4.340 -0.000 0.000 0.273 23 L C -0.157 176.684 176.870 -0.049 0.000 1.000 23 L CA -0.668 54.147 54.840 -0.042 0.000 0.819 23 L CB 2.271 44.294 42.059 -0.059 0.000 1.284 23 L HN 0.358 nan 8.230 nan 0.000 0.418 24 T N 2.318 116.838 114.554 -0.057 0.000 2.756 24 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 24 T C -0.214 174.436 174.700 -0.083 0.000 0.985 24 T CA -0.379 61.689 62.100 -0.054 0.000 0.955 24 T CB 1.376 70.222 68.868 -0.038 0.000 0.930 24 T HN 0.185 nan 8.240 nan 0.000 0.451 25 V N 3.538 123.405 119.914 -0.078 0.000 2.417 25 V HA 0.559 4.678 4.120 -0.000 0.000 0.291 25 V C -0.043 176.013 176.094 -0.065 0.000 1.024 25 V CA -0.739 61.501 62.300 -0.101 0.000 0.861 25 V CB 1.769 33.534 31.823 -0.098 0.000 0.985 25 V HN 0.931 nan 8.190 nan 0.000 0.436 26 S N 5.264 120.924 115.700 -0.066 0.000 2.500 26 S HA 0.756 5.226 4.470 -0.000 0.000 0.301 26 S C -0.920 173.662 174.600 -0.030 0.000 1.092 26 S CA -0.518 57.659 58.200 -0.037 0.000 1.030 26 S CB 1.878 65.061 63.200 -0.029 0.000 1.031 26 S HN 0.539 nan 8.310 nan 0.000 0.483 27 L N 3.715 124.932 121.223 -0.010 0.000 2.342 27 L HA 0.631 4.971 4.340 -0.000 0.000 0.276 27 L C -1.550 175.328 176.870 0.013 0.000 0.997 27 L CA -0.435 54.409 54.840 0.006 0.000 0.838 27 L CB 0.610 42.683 42.059 0.023 0.000 1.224 27 L HN 0.656 nan 8.230 nan 0.000 0.416 28 I N 7.465 128.042 120.570 0.012 0.000 2.355 28 I HA 0.443 4.613 4.170 -0.000 0.000 0.288 28 I C -2.059 174.068 176.117 0.017 0.000 0.999 28 I CA -1.746 59.561 61.300 0.012 0.000 1.163 28 I CB 1.598 39.601 38.000 0.006 0.000 1.316 28 I HN 0.483 nan 8.210 nan 0.000 0.454 29 P HA 0.169 nan 4.420 nan 0.000 0.278 29 P C -0.401 176.909 177.300 0.016 0.000 1.238 29 P CA -0.308 62.806 63.100 0.024 0.000 0.794 29 P CB 0.958 32.677 31.700 0.031 0.000 0.955 30 V N 2.002 121.923 119.914 0.012 0.000 2.583 30 V HA 0.151 4.271 4.120 -0.000 0.000 0.287 30 V C 1.079 177.178 176.094 0.009 0.000 1.051 30 V CA 0.038 62.342 62.300 0.006 0.000 1.010 30 V CB 1.045 32.867 31.823 -0.002 0.000 0.988 30 V HN 0.656 nan 8.190 nan 0.000 0.478 31 S N 3.405 119.109 115.700 0.007 0.000 2.592 31 S HA 0.497 4.967 4.470 -0.000 0.000 0.271 31 S C 1.112 175.716 174.600 0.007 0.000 1.326 31 S CA 0.403 58.608 58.200 0.008 0.000 1.024 31 S CB 0.726 63.930 63.200 0.007 0.000 0.921 31 S HN 1.946 nan 8.310 nan 0.000 0.527 32 G N 2.543 111.348 108.800 0.009 0.000 2.160 32 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.251 32 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.251 32 G C -0.039 174.865 174.900 0.006 0.000 1.008 32 G CA 0.337 45.441 45.100 0.007 0.000 0.724 32 G HN 0.733 nan 8.290 nan 0.000 0.514 33 L N 0.118 121.347 121.223 0.010 0.000 2.416 33 L HA 0.401 4.741 4.340 -0.000 0.000 0.272 33 L C 0.619 177.497 176.870 0.014 0.000 1.161 33 L CA 0.043 54.888 54.840 0.008 0.000 0.845 33 L CB 0.623 42.689 42.059 0.012 0.000 1.119 33 L HN -0.047 nan 8.230 nan 0.000 0.464 34 K N 2.489 122.894 120.400 0.008 0.000 2.324 34 K HA 0.597 4.917 4.320 -0.000 0.000 0.253 34 K C -0.359 176.248 176.600 0.013 0.000 0.932 34 K CA -0.630 55.664 56.287 0.012 0.000 0.799 34 K CB 2.211 34.714 32.500 0.005 0.000 1.154 34 K HN 0.649 nan 8.250 nan 0.000 0.425 35 A N 1.255 124.090 122.820 0.025 0.000 2.429 35 A HA 0.542 4.862 4.320 -0.000 0.000 0.242 35 A C 0.790 178.381 177.584 0.012 0.000 1.088 35 A CA 1.214 53.268 52.037 0.029 0.000 0.784 35 A CB -0.357 18.666 19.000 0.039 0.000 1.038 35 A HN 0.897 nan 8.150 nan 0.000 0.501 36 G N -0.255 108.551 108.800 0.009 0.000 2.582 36 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.222 36 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.222 36 G C -0.111 174.782 174.900 -0.011 0.000 1.311 36 G CA 0.026 45.126 45.100 0.001 0.000 0.915 36 G HN 1.033 nan 8.290 nan 0.000 0.528 37 K N 0.910 121.302 120.400 -0.012 0.000 2.402 37 K HA 0.169 4.489 4.320 -0.000 0.000 0.285 37 K C 0.330 176.916 176.600 -0.023 0.000 1.054 37 K CA -0.087 56.189 56.287 -0.019 0.000 1.001 37 K CB -0.192 32.299 32.500 -0.015 0.000 0.946 37 K HN 0.483 nan 8.250 nan 0.000 0.473 38 N N 1.660 120.340 118.700 -0.034 0.000 2.489 38 N HA 0.217 4.957 4.740 -0.000 0.000 0.284 38 N C -0.710 174.778 175.510 -0.037 0.000 1.158 38 N CA -0.516 52.511 53.050 -0.038 0.000 0.965 38 N CB 1.536 39.991 38.487 -0.054 0.000 1.195 38 N HN 0.613 nan 8.380 nan 0.000 0.506 39 A N 1.748 124.548 122.820 -0.034 0.000 2.483 39 A HA 0.250 4.569 4.320 -0.000 0.000 0.238 39 A C -2.140 175.421 177.584 -0.039 0.000 1.070 39 A CA -0.692 51.327 52.037 -0.031 0.000 0.770 39 A CB -0.476 18.508 19.000 -0.027 0.000 1.008 39 A HN 0.394 nan 8.150 nan 0.000 0.497 40 P HA 0.160 nan 4.420 nan 0.000 0.265 40 P C 0.276 177.551 177.300 -0.043 0.000 1.193 40 P CA 0.667 63.742 63.100 -0.040 0.000 0.765 40 P CB 0.610 32.290 31.700 -0.032 0.000 0.823 41 S N -0.302 115.365 115.700 -0.054 0.000 3.587 41 S HA -0.192 4.277 4.470 -0.000 0.000 0.337 41 S C 0.597 175.164 174.600 -0.055 0.000 1.119 41 S CA 0.661 58.828 58.200 -0.056 0.000 0.976 41 S CB -1.831 61.345 63.200 -0.041 0.000 0.922 41 S HN 0.882 nan 8.310 nan 0.000 0.503 42 A N 1.079 123.863 122.820 -0.060 0.000 2.548 42 A HA 0.292 4.612 4.320 -0.000 0.000 0.247 42 A C 0.573 178.121 177.584 -0.060 0.000 1.067 42 A CA 0.480 52.484 52.037 -0.054 0.000 0.757 42 A CB 0.201 19.166 19.000 -0.058 0.000 0.996 42 A HN 0.483 nan 8.150 nan 0.000 0.504 43 K N 1.748 122.121 120.400 -0.045 0.000 2.368 43 K HA 0.294 4.614 4.320 -0.000 0.000 0.282 43 K C 0.776 177.351 176.600 -0.042 0.000 1.035 43 K CA 0.273 56.535 56.287 -0.041 0.000 0.973 43 K CB 0.608 33.093 32.500 -0.025 0.000 0.957 43 K HN 0.744 nan 8.250 nan 0.000 0.474 44 I N -1.624 118.918 120.570 -0.047 0.000 4.456 44 I HA 0.375 4.545 4.170 -0.000 0.000 0.329 44 I C 0.110 176.220 176.117 -0.011 0.000 1.313 44 I CA -0.329 60.949 61.300 -0.037 0.000 1.205 44 I CB 1.036 38.996 38.000 -0.066 0.000 1.179 44 I HN 0.389 nan 8.210 nan 0.000 0.419 45 A N 1.292 124.107 122.820 -0.008 0.000 2.612 45 A HA 0.705 5.025 4.320 -0.000 0.000 0.293 45 A C -1.457 176.132 177.584 0.009 0.000 1.075 45 A CA -0.658 51.386 52.037 0.011 0.000 0.680 45 A CB 1.586 20.607 19.000 0.035 0.000 1.279 45 A HN 0.183 nan 8.150 nan 0.000 0.411 46 K N 0.937 121.344 120.400 0.011 0.000 2.323 46 K HA 0.640 4.960 4.320 -0.000 0.000 0.259 46 K C -1.534 175.069 176.600 0.004 0.000 0.947 46 K CA -0.566 55.724 56.287 0.006 0.000 0.819 46 K CB 1.379 33.880 32.500 0.002 0.000 1.109 46 K HN 0.691 nan 8.250 nan 0.000 0.429 47 L N 5.313 126.536 121.223 0.000 0.000 2.275 47 L HA 0.478 4.818 4.340 -0.000 0.000 0.288 47 L C -1.487 175.357 176.870 -0.043 0.000 1.046 47 L CA -0.304 54.525 54.840 -0.019 0.000 0.805 47 L CB 1.582 43.636 42.059 -0.009 0.000 1.193 47 L HN 0.434 nan 8.230 nan 0.000 0.426 48 V N 5.979 125.850 119.914 -0.071 0.000 2.444 48 V HA 0.542 4.661 4.120 -0.000 0.000 0.294 48 V C -0.597 175.403 176.094 -0.156 0.000 1.022 48 V CA -0.633 61.620 62.300 -0.079 0.000 0.850 48 V CB 1.730 33.526 31.823 -0.045 0.000 0.992 48 V HN 0.524 nan 8.190 nan 0.000 0.426 49 V N 4.964 124.748 119.914 -0.215 0.000 2.443 49 V HA 0.496 4.616 4.120 -0.000 0.000 0.293 49 V C -0.366 175.636 176.094 -0.152 0.000 1.021 49 V CA -0.657 61.446 62.300 -0.328 0.000 0.848 49 V CB 1.796 33.074 31.823 -0.908 0.000 0.998 49 V HN 0.965 nan 8.190 nan 0.000 0.424 50 N N 2.173 120.813 118.700 -0.100 0.000 2.335 50 N HA 0.806 5.546 4.740 -0.000 0.000 0.304 50 N C -1.021 174.473 175.510 -0.026 0.000 1.135 50 N CA -0.481 52.548 53.050 -0.036 0.000 0.817 50 N CB 2.110 40.582 38.487 -0.025 0.000 1.294 50 N HN 0.643 nan 8.380 nan 0.000 0.497 51 S N -0.971 114.730 115.700 0.002 0.000 2.548 51 S HA 0.250 4.720 4.470 -0.000 0.000 0.278 51 S C 0.133 174.739 174.600 0.009 0.000 1.150 51 S CA -0.638 57.565 58.200 0.004 0.000 0.907 51 S CB 0.829 64.038 63.200 0.016 0.000 1.108 51 S HN 0.662 nan 8.310 nan 0.000 0.459 52 T N 0.001 114.556 114.554 0.002 0.000 3.081 52 T HA 0.097 4.447 4.350 -0.000 0.000 0.255 52 T C 1.362 176.061 174.700 -0.001 0.000 1.113 52 T CA 1.234 63.335 62.100 0.002 0.000 1.082 52 T CB -0.352 68.515 68.868 -0.002 0.000 0.939 52 T HN 0.743 nan 8.240 nan 0.000 0.506 53 T N -0.834 113.718 114.554 -0.003 0.000 2.964 53 T HA 0.452 4.802 4.350 -0.000 0.000 0.250 53 T C 0.367 175.059 174.700 -0.013 0.000 0.982 53 T CA -0.451 61.642 62.100 -0.011 0.000 0.959 53 T CB -0.127 68.731 68.868 -0.017 0.000 1.141 53 T HN 0.288 nan 8.240 nan 0.000 0.494 54 L N 1.732 122.954 121.223 -0.001 0.000 2.307 54 L HA 0.559 4.899 4.340 -0.000 0.000 0.284 54 L C 1.019 177.911 176.870 0.037 0.000 1.023 54 L CA -1.078 53.764 54.840 0.003 0.000 0.810 54 L CB 1.930 43.996 42.059 0.011 0.000 1.231 54 L HN -0.134 nan 8.230 nan 0.000 0.423 55 K N 1.369 121.785 120.400 0.027 0.000 2.243 55 K HA 0.165 4.485 4.320 -0.000 0.000 0.201 55 K C 0.033 176.697 176.600 0.106 0.000 1.051 55 K CA 0.760 57.077 56.287 0.050 0.000 0.970 55 K CB 0.482 32.991 32.500 0.016 0.000 0.755 55 K HN 0.628 nan 8.250 nan 0.000 0.465 56 E N -0.634 119.646 120.200 0.134 0.000 2.446 56 E HA 0.420 4.770 4.350 -0.000 0.000 0.276 56 E C -1.176 175.591 176.600 0.280 0.000 0.969 56 E CA -0.906 55.603 56.400 0.182 0.000 0.800 56 E CB 2.055 31.855 29.700 0.166 0.000 1.341 56 E HN -0.065 nan 8.360 nan 0.000 0.460 57 F N -1.683 118.358 119.950 0.153 0.000 2.613 57 F HA 0.802 5.329 4.527 -0.000 0.000 0.310 57 F C -0.263 175.645 175.800 0.180 0.000 1.085 57 F CA -0.941 57.134 58.000 0.126 0.000 0.945 57 F CB 1.211 40.275 39.000 0.106 0.000 1.298 57 F HN 0.429 nan 8.300 nan 0.000 0.455 58 G N 0.773 109.703 108.800 0.216 0.000 2.410 58 G HA2 0.604 4.564 3.960 -0.000 0.000 0.330 58 G HA3 0.604 4.564 3.960 -0.000 0.000 0.330 58 G C -1.899 173.397 174.900 0.660 0.000 1.142 58 G CA -1.096 44.191 45.100 0.311 0.000 0.902 58 G HN 1.066 nan 8.290 nan 0.000 0.491 59 V N 1.476 121.817 119.914 0.713 0.000 2.888 59 V HA 0.827 4.947 4.120 -0.000 0.000 0.309 59 V C -0.899 175.380 176.094 0.308 0.000 1.114 59 V CA -1.002 61.651 62.300 0.589 0.000 0.940 59 V CB 2.068 34.176 31.823 0.475 0.000 1.021 59 V HN 0.871 nan 8.190 nan 0.000 0.426 60 R N 3.448 123.990 120.500 0.070 0.000 2.673 60 R HA 0.643 4.983 4.340 -0.000 0.000 0.281 60 R C -0.068 175.979 176.300 -0.422 0.000 0.991 60 R CA -0.362 55.566 56.100 -0.286 0.000 0.896 60 R CB 2.252 32.145 30.300 -0.678 0.000 1.201 60 R HN 0.954 nan 8.270 nan 0.000 0.457 61 G N 2.673 110.975 108.800 -0.829 0.000 2.467 61 G HA2 0.367 4.327 3.960 -0.000 0.000 0.257 61 G HA3 0.367 4.327 3.960 -0.000 0.000 0.257 61 G C -0.267 173.978 174.900 -1.093 0.000 1.227 61 G CA -0.301 43.723 45.100 -1.792 0.000 0.835 61 G HN 0.283 nan 8.290 nan 0.000 0.556 62 I N 1.621 121.665 120.570 -0.876 0.000 2.418 62 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 62 I C 0.281 176.187 176.117 -0.352 0.000 1.008 62 I CA -0.454 60.577 61.300 -0.449 0.000 1.104 62 I CB 0.772 38.632 38.000 -0.233 0.000 1.264 62 I HN 0.698 nan 8.210 nan 0.000 0.438 63 S N 4.871 120.445 115.700 -0.209 0.000 2.724 63 S HA 0.410 4.879 4.470 -0.000 0.000 0.278 63 S C -0.038 174.563 174.600 0.002 0.000 1.190 63 S CA -0.718 57.465 58.200 -0.028 0.000 0.860 63 S CB 1.615 64.909 63.200 0.155 0.000 1.206 63 S HN 0.461 nan 8.310 nan 0.000 0.507 64 N N 1.190 119.919 118.700 0.048 0.000 2.398 64 N HA 0.174 4.914 4.740 -0.000 0.000 0.188 64 N C -0.353 175.184 175.510 0.044 0.000 1.122 64 N CA 0.314 53.385 53.050 0.035 0.000 0.866 64 N CB -0.489 38.022 38.487 0.039 0.000 0.970 64 N HN 0.712 nan 8.380 nan 0.000 0.462 65 N N 0.207 118.951 118.700 0.073 0.000 2.827 65 N HA 0.093 4.833 4.740 -0.000 0.000 0.240 65 N C -1.715 173.869 175.510 0.123 0.000 1.352 65 N CA -0.111 52.985 53.050 0.077 0.000 0.760 65 N CB 0.944 39.475 38.487 0.073 0.000 1.426 65 N HN -0.317 nan 8.380 nan 0.000 0.561 66 V N 2.807 122.771 119.914 0.083 0.000 2.498 66 V HA 0.141 4.260 4.120 -0.000 0.000 0.279 66 V C 1.338 177.483 176.094 0.086 0.000 1.048 66 V CA -0.291 62.075 62.300 0.110 0.000 0.967 66 V CB 1.347 33.171 31.823 0.002 0.000 0.988 66 V HN 0.561 nan 8.190 nan 0.000 0.473 67 V N 0.090 120.072 119.914 0.114 0.000 3.528 67 V HA 0.381 4.501 4.120 -0.000 0.000 0.294 67 V C 0.085 176.207 176.094 0.048 0.000 1.404 67 V CA 0.209 62.549 62.300 0.066 0.000 1.065 67 V CB 0.063 31.919 31.823 0.056 0.000 0.904 67 V HN 0.878 nan 8.190 nan 0.000 0.435 68 D N -0.747 119.686 120.400 0.054 0.000 2.592 68 D HA 0.359 4.998 4.640 -0.000 0.000 0.263 68 D C 0.928 177.231 176.300 0.006 0.000 1.132 68 D CA 0.160 54.178 54.000 0.030 0.000 0.996 68 D CB 1.326 42.149 40.800 0.039 0.000 1.442 68 D HN 0.043 nan 8.370 nan 0.000 0.486 69 S N -1.596 114.102 115.700 -0.004 0.000 2.561 69 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 69 S C 1.180 175.753 174.600 -0.045 0.000 0.977 69 S CA 0.955 59.140 58.200 -0.024 0.000 0.926 69 S CB -0.952 62.240 63.200 -0.015 0.000 0.769 69 S HN 0.671 nan 8.310 nan 0.000 0.533 70 T N -3.325 111.208 114.554 -0.036 0.000 3.044 70 T HA 0.530 4.880 4.350 -0.000 0.000 0.260 70 T C 1.406 176.044 174.700 -0.102 0.000 1.019 70 T CA 0.256 62.318 62.100 -0.062 0.000 0.921 70 T CB 0.004 68.868 68.868 -0.006 0.000 1.053 70 T HN 0.998 nan 8.240 nan 0.000 0.533 71 G N 2.151 110.907 108.800 -0.072 0.000 2.198 71 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 71 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 71 G C 0.673 175.610 174.900 0.061 0.000 1.025 71 G CA 0.710 45.756 45.100 -0.090 0.000 0.769 71 G HN 0.959 nan 8.290 nan 0.000 0.507 72 T N -3.641 111.020 114.554 0.179 0.000 3.069 72 T HA 0.705 5.055 4.350 -0.000 0.000 0.252 72 T C 0.695 175.612 174.700 0.361 0.000 1.053 72 T CA 1.103 63.394 62.100 0.318 0.000 0.964 72 T CB 1.008 70.002 68.868 0.211 0.000 1.005 72 T HN 1.739 nan 8.240 nan 0.000 0.532 73 A N 1.041 124.079 122.820 0.365 0.000 2.455 73 A HA 0.761 5.081 4.320 -0.000 0.000 0.300 73 A C -1.452 176.353 177.584 0.370 0.000 1.040 73 A CA -1.346 50.801 52.037 0.182 0.000 0.697 73 A CB 1.366 20.389 19.000 0.039 0.000 1.265 73 A HN 0.676 nan 8.150 nan 0.000 0.407 74 W N 0.734 122.022 121.300 -0.020 0.000 2.959 74 W HA 0.790 5.450 4.660 0.000 0.000 0.358 74 W C -1.129 175.382 176.519 -0.014 0.000 1.228 74 W CA -0.912 56.422 57.345 -0.018 0.000 1.183 74 W CB 0.859 30.309 29.460 -0.018 0.000 1.467 74 W HN 0.658 nan 8.180 nan 0.000 0.578 75 R N 1.453 122.068 120.500 0.192 0.000 2.589 75 R HA 0.723 5.063 4.340 -0.000 0.000 0.293 75 R C -0.787 175.616 176.300 0.172 0.000 0.963 75 R CA -1.108 55.034 56.100 0.069 0.000 0.905 75 R CB 2.232 32.568 30.300 0.059 0.000 1.144 75 R HN 0.573 nan 8.270 nan 0.000 0.459 76 V N -1.227 118.750 119.914 0.105 0.000 2.823 76 V HA 0.894 5.014 4.120 -0.000 0.000 0.312 76 V C -0.540 175.685 176.094 0.218 0.000 1.072 76 V CA -1.021 61.393 62.300 0.190 0.000 0.937 76 V CB 1.852 33.805 31.823 0.217 0.000 1.013 76 V HN 0.866 nan 8.190 nan 0.000 0.430 77 A N 2.777 125.722 122.820 0.208 0.000 2.305 77 A HA 0.877 5.197 4.320 -0.000 0.000 0.322 77 A C 0.568 178.216 177.584 0.107 0.000 1.187 77 A CA -0.085 52.057 52.037 0.175 0.000 0.825 77 A CB 0.874 19.927 19.000 0.089 0.000 1.164 77 A HN 1.983 nan 8.150 nan 0.000 0.498 78 G N 0.852 109.621 108.800 -0.052 0.000 2.398 78 G HA2 0.317 4.277 3.960 -0.000 0.000 0.246 78 G HA3 0.317 4.277 3.960 -0.000 0.000 0.246 78 G C 0.590 175.326 174.900 -0.273 0.000 1.289 78 G CA -0.383 44.371 45.100 -0.577 0.000 0.869 78 G HN 0.848 nan 8.290 nan 0.000 0.543 79 K N 1.405 121.646 120.400 -0.266 0.000 2.057 79 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 79 K C 1.751 178.286 176.600 -0.110 0.000 1.049 79 K CA 1.404 57.610 56.287 -0.135 0.000 0.931 79 K CB 0.073 32.507 32.500 -0.109 0.000 0.714 79 K HN 0.438 nan 8.250 nan 0.000 0.440 80 N N -0.335 118.284 118.700 -0.136 0.000 2.405 80 N HA -0.051 4.688 4.740 -0.000 0.000 0.175 80 N C 1.603 177.070 175.510 -0.072 0.000 1.051 80 N CA 1.373 54.370 53.050 -0.089 0.000 0.899 80 N CB 0.561 38.999 38.487 -0.082 0.000 1.000 80 N HN 0.329 nan 8.380 nan 0.000 0.451 81 T N -4.223 110.277 114.554 -0.090 0.000 2.955 81 T HA 0.306 4.655 4.350 -0.000 0.000 0.251 81 T C 1.438 176.121 174.700 -0.028 0.000 1.002 81 T CA 0.741 62.812 62.100 -0.048 0.000 0.970 81 T CB 0.604 69.452 68.868 -0.034 0.000 1.091 81 T HN 0.167 nan 8.240 nan 0.000 0.495 82 G N 2.082 110.858 108.800 -0.040 0.000 2.189 82 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 82 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 82 G C 0.048 174.970 174.900 0.036 0.000 0.975 82 G CA 0.349 45.447 45.100 -0.003 0.000 0.644 82 G HN 0.677 nan 8.290 nan 0.000 0.537 83 K N 0.921 121.355 120.400 0.056 0.000 2.382 83 K HA 0.306 4.626 4.320 -0.000 0.000 0.275 83 K C 0.358 177.072 176.600 0.190 0.000 1.009 83 K CA 0.075 56.428 56.287 0.110 0.000 0.970 83 K CB 0.728 33.305 32.500 0.128 0.000 0.934 83 K HN 0.447 nan 8.250 nan 0.000 0.479 84 E N 2.609 122.886 120.200 0.128 0.000 2.231 84 E HA 0.282 4.631 4.350 -0.000 0.000 0.277 84 E C -0.187 176.438 176.600 0.041 0.000 0.999 84 E CA -0.518 55.949 56.400 0.112 0.000 0.827 84 E CB 1.111 30.848 29.700 0.062 0.000 1.101 84 E HN 0.429 nan 8.360 nan 0.000 0.393 85 I N -1.794 118.753 120.570 -0.039 0.000 2.797 85 I HA 0.673 4.843 4.170 -0.000 0.000 0.307 85 I C 0.164 176.182 176.117 -0.164 0.000 1.033 85 I CA -1.180 60.014 61.300 -0.177 0.000 1.071 85 I CB 1.912 39.660 38.000 -0.420 0.000 1.255 85 I HN 0.444 nan 8.210 nan 0.000 0.445 86 G N 3.510 112.202 108.800 -0.180 0.000 2.319 86 G HA2 0.564 4.523 3.960 -0.000 0.000 0.308 86 G HA3 0.564 4.523 3.960 -0.000 0.000 0.308 86 G C -0.446 174.273 174.900 -0.302 0.000 1.117 86 G CA -0.453 44.526 45.100 -0.200 0.000 0.903 86 G HN 0.884 nan 8.290 nan 0.000 0.436 87 V N 0.673 120.302 119.914 -0.476 0.000 3.102 87 V HA 1.091 5.211 4.120 -0.000 0.000 0.312 87 V C 0.252 175.799 176.094 -0.912 0.000 1.135 87 V CA -0.209 61.699 62.300 -0.654 0.000 1.022 87 V CB 1.656 33.041 31.823 -0.729 0.000 1.056 87 V HN 1.669 nan 8.190 nan 0.000 0.436 88 G N 0.569 108.900 108.800 -0.781 0.000 2.322 88 G HA2 0.409 4.369 3.960 -0.000 0.000 0.295 88 G HA3 0.409 4.369 3.960 -0.000 0.000 0.295 88 G C -1.462 173.294 174.900 -0.240 0.000 1.369 88 G CA -1.017 43.716 45.100 -0.612 0.000 0.821 88 G HN 1.014 nan 8.290 nan 0.000 0.536 89 L N 1.531 122.740 121.223 -0.024 0.000 2.485 89 L HA 0.330 4.669 4.340 -0.000 0.000 0.275 89 L C 1.634 178.497 176.870 -0.011 0.000 1.207 89 L CA -0.217 54.634 54.840 0.018 0.000 0.855 89 L CB 0.882 42.993 42.059 0.087 0.000 1.114 89 L HN 0.790 nan 8.230 nan 0.000 0.485 90 S N 1.367 117.058 115.700 -0.015 0.000 2.584 90 S HA 0.051 4.521 4.470 -0.000 0.000 0.270 90 S C 1.151 175.760 174.600 0.015 0.000 1.346 90 S CA -0.415 57.777 58.200 -0.013 0.000 1.018 90 S CB 1.352 64.545 63.200 -0.013 0.000 0.899 90 S HN 0.618 nan 8.310 nan 0.000 0.542 91 S N 1.260 116.965 115.700 0.009 0.000 2.370 91 S HA -0.126 4.343 4.470 -0.000 0.000 0.226 91 S C 1.385 176.007 174.600 0.037 0.000 1.033 91 S CA 1.560 59.773 58.200 0.022 0.000 1.011 91 S CB -0.675 62.530 63.200 0.009 0.000 0.852 91 S HN 0.805 nan 8.310 nan 0.000 0.457 92 D N 1.195 121.613 120.400 0.031 0.000 2.117 92 D HA -0.026 4.614 4.640 -0.000 0.000 0.197 92 D C 2.186 178.527 176.300 0.070 0.000 0.987 92 D CA 0.995 55.019 54.000 0.041 0.000 0.829 92 D CB -0.513 40.305 40.800 0.029 0.000 0.961 92 D HN 0.262 nan 8.370 nan 0.000 0.460 93 S N 0.386 116.127 115.700 0.069 0.000 2.368 93 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 93 S C 2.219 176.962 174.600 0.238 0.000 1.030 93 S CA 0.499 58.761 58.200 0.102 0.000 0.999 93 S CB -0.250 62.961 63.200 0.018 0.000 0.844 93 S HN 0.237 nan 8.310 nan 0.000 0.459 94 L N 0.964 122.304 121.223 0.195 0.000 2.079 94 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 94 L C 2.559 179.518 176.870 0.148 0.000 1.081 94 L CA 1.233 56.209 54.840 0.226 0.000 0.752 94 L CB -0.427 41.711 42.059 0.132 0.000 0.896 94 L HN 0.214 nan 8.230 nan 0.000 0.433 95 R N -0.238 120.323 120.500 0.102 0.000 2.285 95 R HA -0.067 4.273 4.340 -0.000 0.000 0.213 95 R C 1.938 178.273 176.300 0.058 0.000 1.068 95 R CA 0.566 56.701 56.100 0.057 0.000 1.004 95 R CB -0.096 30.229 30.300 0.042 0.000 0.873 95 R HN 0.355 nan 8.270 nan 0.000 0.467 96 R N 0.033 120.606 120.500 0.122 0.000 2.317 96 R HA 0.090 4.429 4.340 -0.000 0.000 0.208 96 R C 0.601 176.936 176.300 0.057 0.000 0.914 96 R CA -0.099 56.076 56.100 0.125 0.000 1.060 96 R CB 0.435 30.853 30.300 0.195 0.000 1.015 96 R HN -0.061 nan 8.270 nan 0.000 0.498 97 S N 0.719 116.358 115.700 -0.101 0.000 2.560 97 S HA -0.054 4.416 4.470 -0.000 0.000 0.284 97 S C 0.633 175.008 174.600 -0.376 0.000 1.327 97 S CA -0.428 57.388 58.200 -0.639 0.000 1.055 97 S CB 0.640 63.398 63.200 -0.737 0.000 0.868 97 S HN 0.131 nan 8.310 nan 0.000 0.506 98 D N 1.478 121.623 120.400 -0.425 0.000 2.162 98 D HA 0.116 4.756 4.640 -0.000 0.000 0.203 98 D C 0.690 176.867 176.300 -0.205 0.000 0.967 98 D CA 1.168 55.032 54.000 -0.227 0.000 0.840 98 D CB 0.125 40.820 40.800 -0.175 0.000 0.972 98 D HN 0.656 nan 8.370 nan 0.000 0.482 99 S N -2.155 113.373 115.700 -0.287 0.000 2.656 99 S HA 0.355 4.825 4.470 -0.000 0.000 0.265 99 S C -1.109 173.341 174.600 -0.250 0.000 1.110 99 S CA -0.944 57.128 58.200 -0.214 0.000 0.821 99 S CB 1.716 64.821 63.200 -0.158 0.000 1.099 99 S HN -0.153 nan 8.310 nan 0.000 0.471 100 T N 2.052 116.507 114.554 -0.165 0.000 2.786 100 T HA 0.660 5.010 4.350 -0.000 0.000 0.283 100 T C -1.039 173.598 174.700 -0.105 0.000 0.992 100 T CA -0.579 61.445 62.100 -0.126 0.000 0.954 100 T CB 1.142 69.969 68.868 -0.069 0.000 0.934 100 T HN 0.539 nan 8.240 nan 0.000 0.440 101 E N 2.116 122.239 120.200 -0.128 0.000 2.299 101 E HA 0.504 4.853 4.350 -0.000 0.000 0.260 101 E C -0.492 176.141 176.600 0.055 0.000 0.944 101 E CA -0.946 55.390 56.400 -0.106 0.000 0.815 101 E CB 2.086 31.560 29.700 -0.376 0.000 1.252 101 E HN 0.401 nan 8.360 nan 0.000 0.418 102 K N 0.919 121.383 120.400 0.107 0.000 2.292 102 K HA 0.279 4.599 4.320 -0.000 0.000 0.257 102 K C -1.037 175.745 176.600 0.302 0.000 0.940 102 K CA -0.746 55.668 56.287 0.212 0.000 0.811 102 K CB 1.662 34.250 32.500 0.147 0.000 1.120 102 K HN 0.361 nan 8.250 nan 0.000 0.428 103 W N 5.125 126.523 121.300 0.162 0.000 2.299 103 W HA 0.214 4.873 4.660 -0.000 0.000 0.319 103 W C -0.491 176.098 176.519 0.118 0.000 1.008 103 W CA -1.133 56.270 57.345 0.096 0.000 1.384 103 W CB -0.257 29.199 29.460 -0.005 0.000 1.220 103 W HN 0.654 nan 8.180 nan 0.000 0.402 104 N N 4.036 122.909 118.700 0.288 0.000 2.699 104 N HA -0.211 4.529 4.740 -0.000 0.000 0.256 104 N C 1.076 176.636 175.510 0.084 0.000 0.993 104 N CA 2.113 55.229 53.050 0.111 0.000 0.759 104 N CB -1.250 37.227 38.487 -0.018 0.000 0.906 104 N HN 1.076 nan 8.380 nan 0.000 0.541 105 G N -2.964 105.909 108.800 0.121 0.000 2.199 105 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.254 105 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.254 105 G C 0.046 175.006 174.900 0.100 0.000 0.982 105 G CA 0.309 45.463 45.100 0.089 0.000 0.632 105 G HN 0.487 nan 8.290 nan 0.000 0.529 106 V N 2.253 122.264 119.914 0.162 0.000 2.407 106 V HA 0.398 4.517 4.120 -0.000 0.000 0.278 106 V C 0.202 176.442 176.094 0.245 0.000 1.037 106 V CA -1.241 61.153 62.300 0.156 0.000 0.900 106 V CB 1.486 33.418 31.823 0.181 0.000 0.983 106 V HN 0.327 nan 8.190 nan 0.000 0.459 107 N N 3.838 122.585 118.700 0.079 0.000 2.497 107 N HA 0.205 4.944 4.740 -0.000 0.000 0.268 107 N C -1.093 174.428 175.510 0.018 0.000 1.171 107 N CA 0.085 53.183 53.050 0.079 0.000 0.948 107 N CB 0.804 39.289 38.487 -0.002 0.000 1.069 107 N HN 0.636 nan 8.380 nan 0.000 0.460 108 W N 2.085 123.393 121.300 0.013 0.000 2.715 108 W HA 0.410 5.070 4.660 -0.000 0.000 0.331 108 W C 0.121 176.591 176.519 -0.083 0.000 1.031 108 W CA -0.557 56.793 57.345 0.009 0.000 1.237 108 W CB 0.817 30.300 29.460 0.039 0.000 1.378 108 W HN 0.140 nan 8.180 nan 0.000 0.454 109 M N 3.326 123.009 119.600 0.137 0.000 2.228 109 M HA 0.232 4.712 4.480 -0.000 0.000 0.351 109 M C 0.753 176.972 176.300 -0.135 0.000 1.233 109 M CA 0.510 55.779 55.300 -0.051 0.000 1.129 109 M CB 0.643 33.252 32.600 0.015 0.000 1.604 109 M HN 0.499 nan 8.290 nan 0.000 0.457 110 T N 0.237 114.493 114.554 -0.497 0.000 2.918 110 T HA 0.806 5.156 4.350 -0.000 0.000 0.286 110 T C -0.781 173.361 174.700 -0.929 0.000 1.026 110 T CA -0.682 61.113 62.100 -0.508 0.000 1.031 110 T CB 1.300 69.900 68.868 -0.445 0.000 1.046 110 T HN 0.414 nan 8.240 nan 0.000 0.479 111 F N -0.119 119.506 119.950 -0.542 0.000 2.626 111 F HA 0.464 4.991 4.527 -0.001 0.000 0.311 111 F C 0.080 175.670 175.800 -0.350 0.000 1.088 111 F CA -1.395 56.315 58.000 -0.484 0.000 0.949 111 F CB 1.534 40.123 39.000 -0.684 0.000 1.322 111 F HN 0.439 nan 8.300 nan 0.000 0.461 112 N N 1.109 119.858 118.700 0.081 0.000 2.454 112 N HA 0.121 4.860 4.740 -0.000 0.000 0.260 112 N C -0.130 175.578 175.510 0.330 0.000 1.218 112 N CA -0.073 53.068 53.050 0.152 0.000 0.904 112 N CB 0.841 39.408 38.487 0.134 0.000 1.065 112 N HN 0.696 nan 8.380 nan 0.000 0.462 113 S N 2.115 118.024 115.700 0.349 0.000 2.596 113 S HA 0.129 4.598 4.470 -0.000 0.000 0.260 113 S C 0.287 175.010 174.600 0.204 0.000 1.336 113 S CA -0.668 57.748 58.200 0.359 0.000 0.993 113 S CB 0.381 63.722 63.200 0.235 0.000 0.923 113 S HN 0.596 nan 8.310 nan 0.000 0.567 114 N N 0.934 119.710 118.700 0.126 0.000 2.727 114 N HA -0.137 4.603 4.740 -0.000 0.000 0.251 114 N C -0.977 174.591 175.510 0.097 0.000 1.040 114 N CA 1.402 54.500 53.050 0.079 0.000 0.712 114 N CB -1.415 37.110 38.487 0.062 0.000 0.912 114 N HN 0.820 nan 8.380 nan 0.000 0.545 115 D N -1.353 119.117 120.400 0.117 0.000 2.692 115 D HA 0.476 5.115 4.640 -0.000 0.000 0.290 115 D C -0.668 175.695 176.300 0.105 0.000 1.281 115 D CA 0.051 54.128 54.000 0.129 0.000 0.804 115 D CB 1.377 42.296 40.800 0.198 0.000 1.331 115 D HN 0.118 nan 8.370 nan 0.000 0.432 116 T N -0.973 113.633 114.554 0.087 0.000 2.907 116 T HA 0.830 5.180 4.350 -0.000 0.000 0.292 116 T C -0.438 174.290 174.700 0.048 0.000 1.043 116 T CA -0.706 61.424 62.100 0.050 0.000 1.003 116 T CB 1.135 70.018 68.868 0.025 0.000 1.084 116 T HN 0.278 nan 8.240 nan 0.000 0.483 117 L N 1.035 122.266 121.223 0.014 0.000 2.371 117 L HA 0.586 4.926 4.340 -0.000 0.000 0.262 117 L C -0.891 175.969 176.870 -0.017 0.000 1.006 117 L CA -1.222 53.600 54.840 -0.029 0.000 0.818 117 L CB 2.280 44.263 42.059 -0.128 0.000 1.354 117 L HN 0.681 nan 8.230 nan 0.000 0.415 118 D N 2.415 122.804 120.400 -0.018 0.000 2.193 118 D HA 0.419 5.059 4.640 -0.000 0.000 0.244 118 D C -0.480 175.809 176.300 -0.019 0.000 1.064 118 D CA -0.286 53.706 54.000 -0.013 0.000 0.845 118 D CB 2.443 43.236 40.800 -0.012 0.000 1.148 118 D HN 0.079 nan 8.370 nan 0.000 0.464 119 I N 2.511 123.072 120.570 -0.016 0.000 2.353 119 I HA 0.266 4.436 4.170 -0.000 0.000 0.293 119 I C 0.632 176.699 176.117 -0.083 0.000 0.992 119 I CA -0.804 60.470 61.300 -0.044 0.000 1.268 119 I CB 0.987 38.986 38.000 -0.002 0.000 1.387 119 I HN 0.116 nan 8.210 nan 0.000 0.478 120 V N 4.574 124.408 119.914 -0.133 0.000 3.141 120 V HA 0.586 4.706 4.120 -0.000 0.000 0.312 120 V C -0.348 175.635 176.094 -0.185 0.000 1.157 120 V CA -1.199 61.023 62.300 -0.129 0.000 1.041 120 V CB 2.210 33.977 31.823 -0.093 0.000 1.071 120 V HN 0.462 nan 8.190 nan 0.000 0.441 121 L N 3.124 124.251 121.223 -0.160 0.000 2.433 121 L HA 0.382 4.722 4.340 -0.000 0.000 0.275 121 L C 1.050 177.830 176.870 -0.151 0.000 1.128 121 L CA 0.145 54.878 54.840 -0.178 0.000 0.875 121 L CB 0.915 42.883 42.059 -0.152 0.000 1.171 121 L HN 1.032 nan 8.230 nan 0.000 0.463 122 T N 0.465 114.916 114.554 -0.171 0.000 2.828 122 T HA 0.617 4.967 4.350 -0.000 0.000 0.290 122 T C 0.721 175.364 174.700 -0.096 0.000 1.019 122 T CA 0.043 62.064 62.100 -0.131 0.000 1.031 122 T CB 1.693 70.474 68.868 -0.144 0.000 1.001 122 T HN 0.969 nan 8.240 nan 0.000 0.531 123 G N 1.903 110.661 108.800 -0.070 0.000 2.645 123 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.239 123 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.239 123 G C -2.590 172.281 174.900 -0.049 0.000 1.331 123 G CA -0.465 44.603 45.100 -0.053 0.000 0.890 123 G HN 0.928 nan 8.290 nan 0.000 0.572 124 P HA 0.521 nan 4.420 nan 0.000 0.275 124 P C 0.411 177.685 177.300 -0.043 0.000 1.266 124 P CA 0.392 63.470 63.100 -0.036 0.000 0.793 124 P CB -0.021 31.662 31.700 -0.029 0.000 1.074 125 A N 0.981 123.778 122.820 -0.038 0.000 2.598 125 A HA -0.038 4.282 4.320 -0.000 0.000 0.239 125 A C 0.223 177.780 177.584 -0.046 0.000 1.032 125 A CA 0.552 52.565 52.037 -0.041 0.000 0.760 125 A CB -0.821 18.160 19.000 -0.032 0.000 0.946 125 A HN 0.495 nan 8.150 nan 0.000 0.512 126 Q N 1.102 120.868 119.800 -0.057 0.000 2.266 126 Q HA 0.291 4.631 4.340 -0.000 0.000 0.261 126 Q C -0.529 175.439 176.000 -0.053 0.000 0.985 126 Q CA -0.931 54.835 55.803 -0.062 0.000 0.873 126 Q CB 1.552 30.235 28.738 -0.092 0.000 1.306 126 Q HN 0.762 nan 8.270 nan 0.000 0.447 127 N N 1.766 120.442 118.700 -0.040 0.000 2.462 127 N HA 0.206 4.946 4.740 -0.000 0.000 0.242 127 N C -1.546 173.950 175.510 -0.024 0.000 1.010 127 N CA -0.117 52.917 53.050 -0.027 0.000 0.939 127 N CB 1.025 39.503 38.487 -0.014 0.000 1.127 127 N HN 0.263 nan 8.380 nan 0.000 0.509 128 V N 3.147 123.045 119.914 -0.027 0.000 2.370 128 V HA 0.261 4.380 4.120 -0.000 0.000 0.279 128 V C 0.675 176.801 176.094 0.054 0.000 1.029 128 V CA -0.647 61.642 62.300 -0.019 0.000 0.870 128 V CB 1.258 33.032 31.823 -0.081 0.000 0.984 128 V HN 0.530 nan 8.190 nan 0.000 0.451 129 T N 4.573 119.196 114.554 0.115 0.000 2.901 129 T HA 0.367 4.717 4.350 -0.000 0.000 0.301 129 T C 0.646 175.445 174.700 0.165 0.000 1.012 129 T CA 0.028 62.200 62.100 0.121 0.000 1.135 129 T CB 0.952 69.887 68.868 0.111 0.000 0.936 129 T HN 0.975 nan 8.240 nan 0.000 0.539 130 A N 3.584 126.460 122.820 0.094 0.000 2.561 130 A HA 0.401 4.721 4.320 -0.000 0.000 0.251 130 A C 0.485 178.093 177.584 0.041 0.000 1.062 130 A CA 0.136 52.220 52.037 0.080 0.000 0.761 130 A CB -0.178 18.845 19.000 0.039 0.000 0.986 130 A HN 0.874 nan 8.150 nan 0.000 0.510 131 D N -0.038 120.381 120.400 0.032 0.000 2.804 131 D HA 0.331 4.970 4.640 -0.000 0.000 0.309 131 D C -1.215 174.963 176.300 -0.203 0.000 1.311 131 D CA -0.202 53.689 54.000 -0.181 0.000 0.765 131 D CB 0.952 41.485 40.800 -0.445 0.000 1.293 131 D HN 0.336 nan 8.370 nan 0.000 0.434 132 T N 1.540 115.903 114.554 -0.319 0.000 2.779 132 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 132 T C -0.915 173.596 174.700 -0.314 0.000 0.987 132 T CA -0.221 61.778 62.100 -0.169 0.000 0.966 132 T CB 0.260 69.076 68.868 -0.088 0.000 0.933 132 T HN 0.128 nan 8.240 nan 0.000 0.442 133 Y N 4.101 124.410 120.300 0.015 0.000 2.345 133 Y HA 0.382 4.932 4.550 0.000 0.000 0.331 133 Y C -1.929 173.995 175.900 0.039 0.000 0.959 133 Y CA -2.582 55.532 58.100 0.023 0.000 1.204 133 Y CB 1.170 39.637 38.460 0.012 0.000 1.135 133 Y HN 0.440 nan 8.280 nan 0.000 0.477 134 P HA 0.304 nan 4.420 nan 0.000 0.276 134 P C -0.668 176.741 177.300 0.181 0.000 1.235 134 P CA 0.079 63.258 63.100 0.132 0.000 0.772 134 P CB 1.413 33.167 31.700 0.089 0.000 0.871 135 I N 2.385 123.060 120.570 0.176 0.000 2.389 135 I HA 0.301 4.471 4.170 -0.000 0.000 0.288 135 I C 0.132 176.364 176.117 0.191 0.000 0.999 135 I CA -0.187 61.262 61.300 0.249 0.000 1.129 135 I CB 1.999 40.136 38.000 0.228 0.000 1.288 135 I HN 0.195 nan 8.210 nan 0.000 0.444 136 T N 7.062 121.720 114.554 0.173 0.000 2.861 136 T HA 0.693 5.043 4.350 -0.000 0.000 0.287 136 T C -0.469 174.195 174.700 -0.061 0.000 1.003 136 T CA -0.522 61.606 62.100 0.046 0.000 0.977 136 T CB 1.478 70.348 68.868 0.002 0.000 0.996 136 T HN 0.265 nan 8.240 nan 0.000 0.448 137 L N 2.146 123.347 121.223 -0.037 0.000 2.388 137 L HA 0.622 4.961 4.340 -0.000 0.000 0.264 137 L C -0.949 175.920 176.870 -0.002 0.000 0.998 137 L CA -1.132 53.665 54.840 -0.071 0.000 0.817 137 L CB 2.337 44.415 42.059 0.031 0.000 1.338 137 L HN 0.471 nan 8.230 nan 0.000 0.414 138 D N 1.170 121.595 120.400 0.042 0.000 2.278 138 D HA 0.581 5.221 4.640 -0.000 0.000 0.245 138 D C -0.927 175.574 176.300 0.335 0.000 1.052 138 D CA -0.068 54.047 54.000 0.191 0.000 0.834 138 D CB 2.621 43.593 40.800 0.288 0.000 1.194 138 D HN 0.004 nan 8.370 nan 0.000 0.481 139 V N 2.312 122.382 119.914 0.260 0.000 2.604 139 V HA 0.634 4.754 4.120 -0.000 0.000 0.305 139 V C -0.443 175.742 176.094 0.151 0.000 1.043 139 V CA -0.858 61.598 62.300 0.260 0.000 0.888 139 V CB 2.251 34.128 31.823 0.090 0.000 0.995 139 V HN 0.306 nan 8.190 nan 0.000 0.429 140 V N 3.037 123.003 119.914 0.086 0.000 2.841 140 V HA 0.865 4.985 4.120 -0.000 0.000 0.310 140 V C 0.410 176.468 176.094 -0.059 0.000 1.090 140 V CA 0.009 62.240 62.300 -0.114 0.000 0.930 140 V CB 2.165 33.709 31.823 -0.465 0.000 1.014 140 V HN 1.041 nan 8.190 nan 0.000 0.425 141 G N 3.843 112.596 108.800 -0.079 0.000 2.491 141 G HA2 0.399 4.359 3.960 -0.000 0.000 0.242 141 G HA3 0.399 4.359 3.960 -0.000 0.000 0.242 141 G C -1.441 173.420 174.900 -0.066 0.000 1.266 141 G CA 0.125 45.213 45.100 -0.020 0.000 0.844 141 G HN 1.002 nan 8.290 nan 0.000 0.571 142 Y N 0.645 120.865 120.300 -0.133 0.000 2.386 142 Y HA 0.504 5.054 4.550 -0.000 0.000 0.334 142 Y C -0.416 175.417 175.900 -0.112 0.000 1.002 142 Y CA -1.121 56.873 58.100 -0.177 0.000 1.068 142 Y CB 2.436 40.796 38.460 -0.167 0.000 1.203 142 Y HN 0.507 nan 8.280 nan 0.000 0.443 143 Q N 8.079 127.454 119.800 -0.708 0.000 2.372 143 Q HA 0.486 4.826 4.340 -0.000 0.000 0.259 143 Q C -2.460 173.043 176.000 -0.827 0.000 0.993 143 Q CA -2.165 53.316 55.803 -0.537 0.000 0.854 143 Q CB 1.160 29.700 28.738 -0.329 0.000 1.231 143 Q HN 0.478 nan 8.270 nan 0.000 0.462 144 P HA 0.000 nan 4.420 nan 0.000 0.216 144 P CA 0.000 62.943 63.100 -0.262 0.000 0.800 144 P CB 0.000 31.709 31.700 0.014 0.000 0.726