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 2r1u_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE ICPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAICAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 S N 2.339 118.035 115.700 -0.007 0.000 2.580 3 S HA 0.377 4.848 4.470 0.001 0.000 0.274 3 S C 0.351 174.949 174.600 -0.002 0.000 1.329 3 S CA -0.518 57.680 58.200 -0.003 0.000 1.036 3 S CB 0.516 63.717 63.200 0.001 0.000 0.919 3 S HN 0.569 nan 8.310 nan 0.000 0.515 4 K N 2.075 122.476 120.400 0.002 0.000 2.219 4 K HA 0.330 4.651 4.320 0.001 0.000 0.258 4 K C 0.063 176.678 176.600 0.025 0.000 1.008 4 K CA 0.002 56.294 56.287 0.008 0.000 0.928 4 K CB 0.434 32.939 32.500 0.007 0.000 0.983 4 K HN 0.561 nan 8.250 nan 0.000 0.484 5 R N -0.034 120.494 120.500 0.047 0.000 2.686 5 R HA 0.634 4.975 4.340 0.001 0.000 0.286 5 R C -0.923 175.493 176.300 0.194 0.000 0.969 5 R CA -0.847 55.321 56.100 0.114 0.000 0.898 5 R CB 2.092 32.442 30.300 0.084 0.000 1.183 5 R HN 0.644 nan 8.270 nan 0.000 0.456 6 A N 2.450 125.385 122.820 0.190 0.000 2.371 6 A HA 0.593 4.913 4.320 0.001 0.000 0.311 6 A C -1.597 175.950 177.584 -0.062 0.000 1.068 6 A CA -0.651 51.438 52.037 0.087 0.000 0.744 6 A CB 1.451 20.457 19.000 0.010 0.000 1.239 6 A HN 0.527 nan 8.150 nan 0.000 0.435 7 L N 3.134 124.177 121.223 -0.300 0.000 2.305 7 L HA 0.684 5.024 4.340 0.001 0.000 0.284 7 L C -1.142 175.575 176.870 -0.255 0.000 1.013 7 L CA -0.249 54.259 54.840 -0.552 0.000 0.819 7 L CB 1.629 43.048 42.059 -1.068 0.000 1.227 7 L HN 0.392 nan 8.230 nan 0.000 0.417 8 V N 6.971 126.780 119.914 -0.175 0.000 2.357 8 V HA 0.409 4.529 4.120 0.001 0.000 0.284 8 V C 0.233 176.276 176.094 -0.085 0.000 1.018 8 V CA -0.453 61.792 62.300 -0.091 0.000 0.841 8 V CB 1.312 33.105 31.823 -0.051 0.000 0.991 8 V HN 0.591 nan 8.190 nan 0.000 0.437 9 I N 6.051 126.582 120.570 -0.065 0.000 2.337 9 I HA 0.268 4.438 4.170 0.001 0.000 0.291 9 I C -0.401 175.699 176.117 -0.028 0.000 1.046 9 I CA -0.358 60.912 61.300 -0.051 0.000 1.324 9 I CB 1.159 39.134 38.000 -0.042 0.000 1.409 9 I HN 0.386 nan 8.210 nan 0.000 0.494 10 L N 7.929 129.136 121.223 -0.027 0.000 2.276 10 L HA 0.715 5.056 4.340 0.001 0.000 0.286 10 L C -0.049 176.813 176.870 -0.013 0.000 1.024 10 L CA -0.011 54.819 54.840 -0.018 0.000 0.826 10 L CB 0.850 42.898 42.059 -0.019 0.000 1.211 10 L HN 0.666 nan 8.230 nan 0.000 0.422 11 A N 4.657 127.472 122.820 -0.010 0.000 2.330 11 A HA 0.547 4.868 4.320 0.001 0.000 0.329 11 A C -0.525 177.055 177.584 -0.008 0.000 1.135 11 A CA -0.864 51.169 52.037 -0.006 0.000 0.817 11 A CB 0.759 19.759 19.000 -0.000 0.000 1.269 11 A HN 0.682 nan 8.150 nan 0.000 0.469 12 K N 0.086 120.483 120.400 -0.006 0.000 2.489 12 K HA 0.320 4.640 4.320 0.001 0.000 0.278 12 K C 1.097 177.691 176.600 -0.010 0.000 1.000 12 K CA 1.456 57.738 56.287 -0.008 0.000 1.012 12 K CB -0.063 32.434 32.500 -0.006 0.000 0.903 12 K HN 1.790 nan 8.250 nan 0.000 0.485 13 G N 1.755 110.547 108.800 -0.014 0.000 2.176 13 G HA2 -0.281 3.680 3.960 0.001 0.000 0.253 13 G HA3 -0.281 3.680 3.960 0.001 0.000 0.253 13 G C 0.134 175.020 174.900 -0.023 0.000 0.979 13 G CA 0.075 45.164 45.100 -0.018 0.000 0.641 13 G HN 0.934 nan 8.290 nan 0.000 0.530 14 A N -0.016 122.791 122.820 -0.021 0.000 2.425 14 A HA 0.539 4.860 4.320 0.001 0.000 0.242 14 A C 0.664 178.229 177.584 -0.031 0.000 1.077 14 A CA 0.145 52.167 52.037 -0.026 0.000 0.781 14 A CB 0.379 19.367 19.000 -0.021 0.000 1.020 14 A HN 0.288 nan 8.150 nan 0.000 0.494 15 E N 1.324 121.500 120.200 -0.040 0.000 2.166 15 E HA 0.011 4.361 4.350 0.001 0.000 0.279 15 E C 1.093 177.671 176.600 -0.037 0.000 1.095 15 E CA -0.113 56.261 56.400 -0.043 0.000 0.888 15 E CB 0.572 30.237 29.700 -0.057 0.000 1.041 15 E HN 0.733 nan 8.360 nan 0.000 0.414 16 E N 4.930 125.112 120.200 -0.030 0.000 2.160 16 E HA -0.227 4.124 4.350 0.001 0.000 0.195 16 E C 1.412 177.993 176.600 -0.032 0.000 0.991 16 E CA 1.098 57.483 56.400 -0.026 0.000 0.810 16 E CB -0.215 29.474 29.700 -0.019 0.000 0.742 16 E HN 0.552 nan 8.360 nan 0.000 0.466 17 M N 0.690 120.268 119.600 -0.036 0.000 2.175 17 M HA -0.078 4.402 4.480 0.001 0.000 0.264 17 M C 1.899 178.158 176.300 -0.070 0.000 1.063 17 M CA 1.501 56.772 55.300 -0.049 0.000 1.119 17 M CB -0.206 32.371 32.600 -0.038 0.000 1.377 17 M HN 0.045 nan 8.290 nan 0.000 0.415 18 E N -0.587 119.578 120.200 -0.060 0.000 2.478 18 E HA -0.071 4.279 4.350 0.001 0.000 0.198 18 E C 1.531 178.117 176.600 -0.023 0.000 1.046 18 E CA 0.863 57.228 56.400 -0.059 0.000 0.870 18 E CB 0.051 29.701 29.700 -0.083 0.000 0.818 18 E HN 0.467 nan 8.360 nan 0.000 0.527 19 T N -0.242 114.296 114.554 -0.027 0.000 2.988 19 T HA -0.018 4.332 4.350 0.001 0.000 0.240 19 T C 2.065 176.752 174.700 -0.023 0.000 1.014 19 T CA 0.287 62.379 62.100 -0.014 0.000 1.155 19 T CB 0.014 68.871 68.868 -0.018 0.000 0.872 19 T HN -0.048 nan 8.240 nan 0.000 0.440 20 V N 1.842 121.734 119.914 -0.036 0.000 2.358 20 V HA -0.082 4.039 4.120 0.001 0.000 0.246 20 V C 2.390 178.441 176.094 -0.071 0.000 1.047 20 V CA 1.366 63.641 62.300 -0.042 0.000 1.035 20 V CB -0.659 31.143 31.823 -0.034 0.000 0.658 20 V HN 0.436 nan 8.190 nan 0.000 0.452 21 I N 0.035 120.527 120.570 -0.129 0.000 2.179 21 I HA -0.165 4.005 4.170 0.001 0.000 0.242 21 I C -0.152 175.870 176.117 -0.157 0.000 1.088 21 I CA 1.794 62.946 61.300 -0.247 0.000 1.357 21 I CB -1.401 36.301 38.000 -0.496 0.000 1.051 21 I HN 0.357 nan 8.210 nan 0.000 0.409 22 P HA -0.098 nan 4.420 nan 0.000 0.217 22 P C 1.978 179.254 177.300 -0.040 0.000 1.150 22 P CA 1.077 64.156 63.100 -0.037 0.000 0.832 22 P CB 0.086 31.816 31.700 0.049 0.000 0.787 23 V N 0.489 120.385 119.914 -0.030 0.000 2.295 23 V HA -0.255 3.865 4.120 0.001 0.000 0.246 23 V C 2.278 178.362 176.094 -0.017 0.000 1.049 23 V CA 2.253 64.540 62.300 -0.022 0.000 1.024 23 V CB -1.133 30.679 31.823 -0.018 0.000 0.648 23 V HN 0.193 nan 8.190 nan 0.000 0.447 24 D N 0.184 120.573 120.400 -0.018 0.000 2.084 24 D HA -0.141 4.499 4.640 0.001 0.000 0.194 24 D C 2.129 178.436 176.300 0.012 0.000 0.990 24 D CA 1.706 55.706 54.000 0.000 0.000 0.826 24 D CB -0.069 40.733 40.800 0.004 0.000 0.971 24 D HN 0.257 nan 8.370 nan 0.000 0.453 25 V N 1.054 120.972 119.914 0.007 0.000 2.343 25 V HA -0.245 3.876 4.120 0.001 0.000 0.247 25 V C 2.754 178.853 176.094 0.008 0.000 1.051 25 V CA 1.502 63.819 62.300 0.029 0.000 1.036 25 V CB -0.440 31.404 31.823 0.036 0.000 0.654 25 V HN 0.278 nan 8.190 nan 0.000 0.451 26 M N -0.949 118.642 119.600 -0.014 0.000 2.175 26 M HA -0.155 4.326 4.480 0.001 0.000 0.264 26 M C 2.434 178.731 176.300 -0.004 0.000 1.063 26 M CA 1.711 57.000 55.300 -0.019 0.000 1.119 26 M CB -0.424 32.156 32.600 -0.033 0.000 1.377 26 M HN 0.206 nan 8.290 nan 0.000 0.415 27 R N -0.268 120.233 120.500 0.002 0.000 2.115 27 R HA -0.058 4.283 4.340 0.001 0.000 0.230 27 R C 2.170 178.477 176.300 0.012 0.000 1.111 27 R CA 1.015 57.119 56.100 0.008 0.000 0.976 27 R CB -0.164 30.142 30.300 0.009 0.000 0.870 27 R HN 0.363 nan 8.270 nan 0.000 0.445 28 R N 0.051 120.561 120.500 0.017 0.000 2.148 28 R HA -0.024 4.316 4.340 0.001 0.000 0.227 28 R C 1.787 178.096 176.300 0.016 0.000 1.103 28 R CA 1.189 57.302 56.100 0.021 0.000 0.983 28 R CB -0.044 30.276 30.300 0.033 0.000 0.874 28 R HN 0.137 nan 8.270 nan 0.000 0.451 29 A N -0.030 122.797 122.820 0.011 0.000 2.251 29 A HA 0.240 4.560 4.320 0.001 0.000 0.209 29 A C 1.294 178.880 177.584 0.004 0.000 1.187 29 A CA 0.631 52.672 52.037 0.006 0.000 0.823 29 A CB -0.070 18.930 19.000 0.000 0.000 0.846 29 A HN 0.417 nan 8.150 nan 0.000 0.486 30 G N -0.743 108.061 108.800 0.006 0.000 2.143 30 G HA2 -0.228 3.732 3.960 0.001 0.000 0.249 30 G HA3 -0.228 3.732 3.960 0.001 0.000 0.249 30 G C 0.090 174.993 174.900 0.006 0.000 0.981 30 G CA 0.310 45.413 45.100 0.006 0.000 0.665 30 G HN 0.478 nan 8.290 nan 0.000 0.528 31 I N 0.801 121.374 120.570 0.006 0.000 2.428 31 I HA 0.253 4.423 4.170 0.001 0.000 0.289 31 I C 0.435 176.562 176.117 0.017 0.000 1.019 31 I CA -0.625 60.681 61.300 0.010 0.000 1.351 31 I CB 0.955 38.957 38.000 0.003 0.000 1.412 31 I HN -0.178 nan 8.210 nan 0.000 0.513 32 K N 6.094 126.511 120.400 0.028 0.000 2.292 32 K HA 0.324 4.645 4.320 0.001 0.000 0.290 32 K C -0.761 175.874 176.600 0.058 0.000 1.083 32 K CA -0.268 56.042 56.287 0.038 0.000 0.918 32 K CB 0.921 33.444 32.500 0.038 0.000 1.089 32 K HN 0.285 nan 8.250 nan 0.000 0.473 33 V N 2.806 122.744 119.914 0.041 0.000 2.472 33 V HA 0.291 4.411 4.120 0.001 0.000 0.290 33 V C 0.288 176.401 176.094 0.031 0.000 1.037 33 V CA -0.644 61.675 62.300 0.032 0.000 0.908 33 V CB 1.794 33.621 31.823 0.005 0.000 0.985 33 V HN 0.607 nan 8.190 nan 0.000 0.454 34 T N 4.025 118.589 114.554 0.016 0.000 2.791 34 T HA 0.396 4.747 4.350 0.001 0.000 0.288 34 T C -0.292 174.377 174.700 -0.052 0.000 0.999 34 T CA -0.301 61.801 62.100 0.003 0.000 0.952 34 T CB 1.313 70.207 68.868 0.043 0.000 0.938 34 T HN 0.350 nan 8.240 nan 0.000 0.444 35 V N 3.597 123.493 119.914 -0.030 0.000 2.372 35 V HA 0.576 4.696 4.120 0.001 0.000 0.261 35 V C 0.494 176.566 176.094 -0.037 0.000 1.055 35 V CA -0.690 61.587 62.300 -0.038 0.000 0.930 35 V CB 0.316 32.126 31.823 -0.021 0.000 1.031 35 V HN 1.020 nan 8.190 nan 0.000 0.479 36 A N 4.274 127.061 122.820 -0.056 0.000 2.288 36 A HA 0.751 5.071 4.320 0.001 0.000 0.320 36 A C 0.596 178.159 177.584 -0.034 0.000 1.217 36 A CA -0.198 51.812 52.037 -0.046 0.000 0.840 36 A CB 0.935 19.893 19.000 -0.070 0.000 1.179 36 A HN 0.915 nan 8.150 nan 0.000 0.504 37 G N 1.327 110.114 108.800 -0.021 0.000 2.349 37 G HA2 0.404 4.364 3.960 0.001 0.000 0.281 37 G HA3 0.404 4.364 3.960 0.001 0.000 0.281 37 G C 0.695 175.587 174.900 -0.013 0.000 1.182 37 G CA -0.311 44.780 45.100 -0.015 0.000 0.899 37 G HN 0.850 nan 8.290 nan 0.000 0.455 38 L N 3.573 124.789 121.223 -0.012 0.000 2.012 38 L HA -0.063 4.278 4.340 0.001 0.000 0.210 38 L C 2.737 179.604 176.870 -0.004 0.000 1.073 38 L CA 2.803 57.638 54.840 -0.008 0.000 0.748 38 L CB -0.290 41.767 42.059 -0.003 0.000 0.891 38 L HN 0.532 nan 8.230 nan 0.000 0.431 39 A N -1.782 121.036 122.820 -0.003 0.000 2.119 39 A HA 0.509 4.829 4.320 0.001 0.000 0.216 39 A C 1.211 178.794 177.584 -0.001 0.000 1.152 39 A CA 0.858 52.895 52.037 -0.001 0.000 0.708 39 A CB -0.594 18.406 19.000 -0.001 0.000 0.805 39 A HN 0.666 nan 8.150 nan 0.000 0.460 40 G N -0.526 108.273 108.800 -0.002 0.000 2.373 40 G HA2 0.164 4.124 3.960 0.001 0.000 0.250 40 G HA3 0.164 4.124 3.960 0.001 0.000 0.250 40 G C 0.128 175.027 174.900 -0.002 0.000 1.304 40 G CA -0.039 45.061 45.100 -0.001 0.000 0.948 40 G HN 0.405 nan 8.290 nan 0.000 0.474 41 K N -0.059 120.341 120.400 -0.000 0.000 2.404 41 K HA 0.279 4.599 4.320 0.001 0.000 0.194 41 K C -0.365 176.235 176.600 -0.001 0.000 1.023 41 K CA 0.043 56.330 56.287 -0.000 0.000 1.094 41 K CB 0.288 32.789 32.500 0.002 0.000 0.841 41 K HN 0.245 nan 8.250 nan 0.000 0.523 42 D N 2.972 123.371 120.400 -0.001 0.000 2.358 42 D HA 0.184 4.825 4.640 0.001 0.000 0.244 42 D C -2.318 173.981 176.300 -0.002 0.000 1.163 42 D CA -1.883 52.116 54.000 -0.001 0.000 0.945 42 D CB 0.492 41.291 40.800 -0.001 0.000 1.152 42 D HN -0.034 nan 8.370 nan 0.000 0.451 43 P HA 0.021 nan 4.420 nan 0.000 0.267 43 P C -0.726 176.571 177.300 -0.004 0.000 1.200 43 P CA -0.022 63.076 63.100 -0.003 0.000 0.772 43 P CB 0.556 32.255 31.700 -0.002 0.000 0.855 44 V N 3.412 123.323 119.914 -0.005 0.000 2.417 44 V HA 0.249 4.370 4.120 0.001 0.000 0.291 44 V C 0.223 176.313 176.094 -0.007 0.000 1.024 44 V CA -0.467 61.830 62.300 -0.007 0.000 0.861 44 V CB 1.321 33.139 31.823 -0.008 0.000 0.985 44 V HN 0.476 nan 8.190 nan 0.000 0.436 45 Q N 3.578 123.374 119.800 -0.007 0.000 2.361 45 Q HA 0.286 4.627 4.340 0.001 0.000 0.250 45 Q C -0.431 175.563 176.000 -0.010 0.000 1.023 45 Q CA -0.418 55.381 55.803 -0.008 0.000 0.915 45 Q CB 0.712 29.446 28.738 -0.007 0.000 1.238 45 Q HN 0.882 nan 8.270 nan 0.000 0.451 46 C N 1.748 121.042 119.300 -0.012 0.000 2.553 46 C HA 0.092 4.552 4.460 0.001 0.000 0.345 46 C C 2.284 177.264 174.990 -0.017 0.000 1.369 46 C CA 0.103 59.112 59.018 -0.015 0.000 2.447 46 C CB 0.794 28.524 27.740 -0.016 0.000 2.358 46 C HN 1.095 nan 8.230 nan 0.000 0.676 47 S N 0.843 116.530 115.700 -0.022 0.000 2.387 47 S HA -0.198 4.273 4.470 0.001 0.000 0.230 47 S C 1.193 175.780 174.600 -0.021 0.000 1.035 47 S CA 1.538 59.724 58.200 -0.024 0.000 1.014 47 S CB -0.283 62.897 63.200 -0.034 0.000 0.836 47 S HN 0.747 nan 8.310 nan 0.000 0.466 48 R N 0.991 121.480 120.500 -0.019 0.000 2.694 48 R HA 0.326 4.666 4.340 0.001 0.000 0.334 48 R C -0.366 175.928 176.300 -0.011 0.000 1.143 48 R CA 0.254 56.345 56.100 -0.015 0.000 1.073 48 R CB -0.476 29.816 30.300 -0.014 0.000 1.366 48 R HN 0.254 nan 8.270 nan 0.000 0.577 49 D N -1.716 118.678 120.400 -0.011 0.000 3.046 49 D HA -0.163 4.478 4.640 0.001 0.000 0.210 49 D C -0.495 175.801 176.300 -0.007 0.000 1.124 49 D CA 0.869 54.864 54.000 -0.008 0.000 0.986 49 D CB -1.204 39.592 40.800 -0.007 0.000 1.118 49 D HN 0.068 nan 8.370 nan 0.000 0.416 50 V N 0.913 120.823 119.914 -0.007 0.000 2.637 50 V HA 0.167 4.287 4.120 0.001 0.000 0.296 50 V C 0.937 177.027 176.094 -0.007 0.000 1.046 50 V CA -0.221 62.076 62.300 -0.006 0.000 1.066 50 V CB 1.752 33.571 31.823 -0.007 0.000 0.968 50 V HN -0.053 nan 8.190 nan 0.000 0.483 51 V N 7.157 127.068 119.914 -0.005 0.000 2.347 51 V HA 0.460 4.580 4.120 0.001 0.000 0.280 51 V C -0.034 176.057 176.094 -0.004 0.000 1.021 51 V CA -0.289 62.008 62.300 -0.005 0.000 0.847 51 V CB 1.290 33.111 31.823 -0.003 0.000 0.990 51 V HN 0.620 nan 8.190 nan 0.000 0.444 52 I N 3.888 124.454 120.570 -0.006 0.000 2.404 52 I HA 0.397 4.568 4.170 0.001 0.000 0.293 52 I C -0.299 175.815 176.117 -0.005 0.000 0.992 52 I CA -0.316 60.981 61.300 -0.006 0.000 1.149 52 I CB 1.791 39.786 38.000 -0.008 0.000 1.315 52 I HN 0.502 nan 8.210 nan 0.000 0.446 53 C N 7.571 126.869 119.300 -0.004 0.000 2.303 53 C HA 0.362 4.823 4.460 0.001 0.000 0.341 53 C C -1.602 173.386 174.990 -0.004 0.000 1.244 53 C CA -1.169 57.848 59.018 -0.003 0.000 1.765 53 C CB -0.333 27.406 27.740 -0.001 0.000 2.379 53 C HN 0.511 nan 8.230 nan 0.000 0.530 54 P HA 0.143 nan 4.420 nan 0.000 0.272 54 P C 0.168 177.466 177.300 -0.003 0.000 1.230 54 P CA 0.165 63.261 63.100 -0.007 0.000 0.788 54 P CB 0.984 32.678 31.700 -0.009 0.000 0.949 55 D N -0.049 120.350 120.400 -0.002 0.000 2.219 55 D HA 0.099 4.740 4.640 0.001 0.000 0.205 55 D C 0.858 177.162 176.300 0.007 0.000 0.970 55 D CA 1.312 55.315 54.000 0.004 0.000 0.851 55 D CB 0.195 41.000 40.800 0.008 0.000 0.943 55 D HN 0.560 nan 8.370 nan 0.000 0.488 56 A N -0.361 122.461 122.820 0.004 0.000 2.540 56 A HA 0.483 4.803 4.320 0.001 0.000 0.291 56 A C -0.680 176.904 177.584 0.002 0.000 1.083 56 A CA -0.462 51.579 52.037 0.007 0.000 0.650 56 A CB 0.688 19.698 19.000 0.018 0.000 1.292 56 A HN 0.022 nan 8.150 nan 0.000 0.435 57 S N -0.371 115.331 115.700 0.004 0.000 2.617 57 S HA 0.431 4.902 4.470 0.001 0.000 0.269 57 S C 0.952 175.552 174.600 -0.001 0.000 1.292 57 S CA 0.069 58.269 58.200 0.000 0.000 1.010 57 S CB 0.960 64.162 63.200 0.003 0.000 0.944 57 S HN 1.736 nan 8.310 nan 0.000 0.536 58 L N 1.171 122.390 121.223 -0.008 0.000 2.083 58 L HA -0.011 4.329 4.340 0.001 0.000 0.209 58 L C 2.518 179.390 176.870 0.002 0.000 1.083 58 L CA 2.112 56.944 54.840 -0.012 0.000 0.752 58 L CB -1.083 40.964 42.059 -0.020 0.000 0.899 58 L HN 1.031 nan 8.230 nan 0.000 0.433 59 E N -0.797 119.405 120.200 0.004 0.000 2.097 59 E HA -0.264 4.087 4.350 0.001 0.000 0.196 59 E C 1.542 178.152 176.600 0.017 0.000 1.000 59 E CA 1.770 58.175 56.400 0.008 0.000 0.804 59 E CB -0.021 29.683 29.700 0.005 0.000 0.740 59 E HN 0.583 nan 8.360 nan 0.000 0.454 60 D N -0.293 120.119 120.400 0.020 0.000 2.137 60 D HA -0.046 4.594 4.640 0.001 0.000 0.202 60 D C 1.852 178.181 176.300 0.049 0.000 0.970 60 D CA 1.134 55.151 54.000 0.028 0.000 0.837 60 D CB -0.241 40.572 40.800 0.022 0.000 0.981 60 D HN 0.277 nan 8.370 nan 0.000 0.475 61 A N 1.356 124.210 122.820 0.056 0.000 1.972 61 A HA -0.211 4.109 4.320 0.001 0.000 0.219 61 A C 2.069 179.758 177.584 0.174 0.000 1.169 61 A CA 1.629 53.731 52.037 0.109 0.000 0.635 61 A CB -0.506 18.524 19.000 0.050 0.000 0.810 61 A HN 0.159 nan 8.150 nan 0.000 0.446 62 K N 0.129 120.592 120.400 0.105 0.000 2.147 62 K HA -0.141 4.179 4.320 0.001 0.000 0.205 62 K C 1.553 178.215 176.600 0.103 0.000 1.049 62 K CA 1.604 57.961 56.287 0.116 0.000 0.936 62 K CB -0.147 32.384 32.500 0.051 0.000 0.722 62 K HN 0.455 nan 8.250 nan 0.000 0.446 63 K N 0.169 120.610 120.400 0.068 0.000 2.486 63 K HA -0.018 4.303 4.320 0.001 0.000 0.194 63 K C 0.560 177.173 176.600 0.021 0.000 1.033 63 K CA 0.473 56.781 56.287 0.036 0.000 1.004 63 K CB 0.368 32.882 32.500 0.023 0.000 0.798 63 K HN 0.126 nan 8.250 nan 0.000 0.495 64 E N 0.546 120.774 120.200 0.045 0.000 2.499 64 E HA 0.079 4.430 4.350 0.001 0.000 0.199 64 E C 0.706 177.186 176.600 -0.200 0.000 1.016 64 E CA -0.072 56.313 56.400 -0.024 0.000 0.933 64 E CB 0.567 30.287 29.700 0.034 0.000 1.050 64 E HN 0.259 nan 8.360 nan 0.000 0.462 65 G N 2.867 111.577 108.800 -0.150 0.000 2.611 65 G HA2 0.269 4.229 3.960 0.001 0.000 0.273 65 G HA3 0.269 4.229 3.960 0.001 0.000 0.273 65 G C -1.841 172.888 174.900 -0.284 0.000 1.305 65 G CA -0.598 44.297 45.100 -0.343 0.000 1.010 65 G HN 0.027 nan 8.290 nan 0.000 0.509 66 P HA 0.401 nan 4.420 nan 0.000 0.280 66 P C -1.633 175.441 177.300 -0.377 0.000 1.272 66 P CA -0.434 62.547 63.100 -0.198 0.000 0.819 66 P CB 1.085 32.741 31.700 -0.073 0.000 1.122 67 Y N -0.973 119.321 120.300 -0.010 0.000 2.468 67 Y HA 0.195 4.746 4.550 0.000 0.000 0.342 67 Y C 1.648 177.541 175.900 -0.011 0.000 1.021 67 Y CA -0.329 57.765 58.100 -0.010 0.000 1.079 67 Y CB 1.310 39.764 38.460 -0.010 0.000 1.226 67 Y HN 0.300 nan 8.280 nan 0.000 0.460 68 D N 0.720 121.198 120.400 0.130 0.000 2.269 68 D HA -0.024 4.617 4.640 0.001 0.000 0.208 68 D C -0.361 175.976 176.300 0.061 0.000 0.963 68 D CA 1.200 55.240 54.000 0.066 0.000 0.864 68 D CB 0.790 41.612 40.800 0.036 0.000 0.936 68 D HN 0.182 nan 8.370 nan 0.000 0.505 69 V N 0.564 120.528 119.914 0.083 0.000 3.000 69 V HA 0.241 4.361 4.120 0.001 0.000 0.300 69 V C -1.578 174.529 176.094 0.023 0.000 1.251 69 V CA -0.698 61.623 62.300 0.036 0.000 0.972 69 V CB 2.557 34.374 31.823 -0.011 0.000 1.065 69 V HN -0.274 nan 8.190 nan 0.000 0.431 70 V N 6.701 126.619 119.914 0.007 0.000 2.384 70 V HA 0.574 4.694 4.120 0.001 0.000 0.287 70 V C -0.302 175.790 176.094 -0.005 0.000 1.020 70 V CA -0.502 61.780 62.300 -0.029 0.000 0.850 70 V CB 1.780 33.595 31.823 -0.014 0.000 0.987 70 V HN 0.678 nan 8.190 nan 0.000 0.436 71 V N 6.628 126.533 119.914 -0.015 0.000 2.435 71 V HA 0.497 4.618 4.120 0.001 0.000 0.290 71 V C -0.231 175.896 176.094 0.056 0.000 1.030 71 V CA -0.541 61.788 62.300 0.049 0.000 0.881 71 V CB 1.732 33.579 31.823 0.039 0.000 0.983 71 V HN 0.637 nan 8.190 nan 0.000 0.445 72 L N 7.002 128.285 121.223 0.099 0.000 2.318 72 L HA 0.466 4.806 4.340 0.001 0.000 0.277 72 L C -2.502 174.392 176.870 0.039 0.000 1.008 72 L CA -1.615 53.258 54.840 0.056 0.000 0.846 72 L CB 1.765 43.853 42.059 0.049 0.000 1.220 72 L HN 0.415 nan 8.230 nan 0.000 0.423 73 P HA 0.153 nan 4.420 nan 0.000 0.273 73 P C 0.211 177.482 177.300 -0.049 0.000 1.250 73 P CA -0.189 62.900 63.100 -0.018 0.000 0.793 73 P CB 0.819 32.513 31.700 -0.011 0.000 1.011 74 G N -1.163 107.589 108.800 -0.079 0.000 2.630 74 G HA2 0.554 4.515 3.960 0.001 0.000 0.223 74 G HA3 0.554 4.515 3.960 0.001 0.000 0.223 74 G C -0.196 174.668 174.900 -0.062 0.000 1.434 74 G CA -0.517 44.537 45.100 -0.077 0.000 1.057 74 G HN 0.825 nan 8.290 nan 0.000 0.570 75 G N -1.369 107.388 108.800 -0.072 0.000 3.338 75 G HA2 -0.191 3.770 3.960 0.001 0.000 0.686 75 G HA3 -0.191 3.770 3.960 0.001 0.000 0.686 75 G C 0.450 175.316 174.900 -0.057 0.000 1.053 75 G CA 0.320 45.380 45.100 -0.066 0.000 0.852 75 G HN 0.687 nan 8.290 nan 0.000 0.545 76 N N 0.346 119.007 118.700 -0.064 0.000 2.036 76 N HA -0.183 4.558 4.740 0.001 0.000 0.195 76 N C 2.340 177.830 175.510 -0.033 0.000 1.037 76 N CA 1.650 54.670 53.050 -0.049 0.000 0.855 76 N CB -0.083 38.372 38.487 -0.053 0.000 1.033 76 N HN 0.448 nan 8.380 nan 0.000 0.423 77 L N 0.390 121.595 121.223 -0.031 0.000 2.093 77 L HA -0.014 4.327 4.340 0.001 0.000 0.208 77 L C 2.504 179.365 176.870 -0.016 0.000 1.085 77 L CA 1.275 56.103 54.840 -0.021 0.000 0.755 77 L CB -1.015 41.032 42.059 -0.019 0.000 0.904 77 L HN 0.181 nan 8.230 nan 0.000 0.435 78 G N -1.014 107.774 108.800 -0.020 0.000 2.402 78 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 78 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 78 G C 1.726 176.621 174.900 -0.008 0.000 1.162 78 G CA 0.761 45.852 45.100 -0.014 0.000 0.777 78 G HN 0.467 nan 8.290 nan 0.000 0.539 79 A N 0.330 123.142 122.820 -0.014 0.000 1.933 79 A HA -0.061 4.260 4.320 0.001 0.000 0.218 79 A C 2.322 179.904 177.584 -0.004 0.000 1.175 79 A CA 1.866 53.898 52.037 -0.009 0.000 0.628 79 A CB -0.380 18.609 19.000 -0.019 0.000 0.814 79 A HN 0.456 nan 8.150 nan 0.000 0.444 80 Q N -0.397 119.398 119.800 -0.009 0.000 2.079 80 Q HA -0.148 4.193 4.340 0.001 0.000 0.200 80 Q C 1.784 177.786 176.000 0.003 0.000 0.974 80 Q CA 1.343 57.142 55.803 -0.008 0.000 0.840 80 Q CB -0.216 28.516 28.738 -0.009 0.000 0.898 80 Q HN 0.624 nan 8.270 nan 0.000 0.430 81 N N 0.626 119.330 118.700 0.008 0.000 2.166 81 N HA -0.109 4.632 4.740 0.001 0.000 0.186 81 N C 1.849 177.383 175.510 0.039 0.000 1.019 81 N CA 0.955 54.016 53.050 0.018 0.000 0.856 81 N CB -0.112 38.382 38.487 0.011 0.000 0.993 81 N HN 0.234 nan 8.380 nan 0.000 0.426 82 L N 0.480 121.729 121.223 0.044 0.000 2.093 82 L HA -0.070 4.271 4.340 0.001 0.000 0.208 82 L C 2.200 179.171 176.870 0.169 0.000 1.085 82 L CA 0.761 55.653 54.840 0.088 0.000 0.755 82 L CB -0.335 41.766 42.059 0.070 0.000 0.904 82 L HN 0.048 nan 8.230 nan 0.000 0.435 83 S N -0.392 115.342 115.700 0.057 0.000 2.423 83 S HA -0.150 4.320 4.470 0.001 0.000 0.231 83 S C 1.610 176.184 174.600 -0.043 0.000 1.014 83 S CA 1.114 59.261 58.200 -0.089 0.000 0.965 83 S CB -0.151 62.983 63.200 -0.109 0.000 0.785 83 S HN 0.486 nan 8.310 nan 0.000 0.495 84 E N 0.798 121.028 120.200 0.050 0.000 2.479 84 E HA 0.130 4.480 4.350 0.001 0.000 0.193 84 E C 0.311 176.979 176.600 0.114 0.000 1.049 84 E CA -0.166 56.275 56.400 0.067 0.000 0.870 84 E CB 0.306 30.026 29.700 0.034 0.000 0.944 84 E HN 0.163 nan 8.360 nan 0.000 0.492 85 S N 0.339 116.132 115.700 0.155 0.000 2.474 85 S HA 0.332 4.803 4.470 0.001 0.000 0.276 85 S C 0.982 175.620 174.600 0.064 0.000 1.227 85 S CA -0.160 58.098 58.200 0.096 0.000 1.050 85 S CB 1.230 64.466 63.200 0.061 0.000 0.939 85 S HN 0.247 nan 8.310 nan 0.000 0.490 86 A N 5.282 128.118 122.820 0.026 0.000 1.969 86 A HA 0.185 4.506 4.320 0.001 0.000 0.218 86 A C 2.297 179.839 177.584 -0.071 0.000 1.169 86 A CA 1.481 53.509 52.037 -0.016 0.000 0.635 86 A CB -1.098 17.902 19.000 0.000 0.000 0.810 86 A HN 1.133 nan 8.150 nan 0.000 0.445 87 A N -0.454 122.335 122.820 -0.051 0.000 1.902 87 A HA 0.007 4.327 4.320 0.001 0.000 0.217 87 A C 2.189 179.715 177.584 -0.098 0.000 1.181 87 A CA 1.741 53.744 52.037 -0.056 0.000 0.623 87 A CB -0.844 18.138 19.000 -0.030 0.000 0.818 87 A HN 0.363 nan 8.150 nan 0.000 0.443 88 V N 0.288 120.129 119.914 -0.122 0.000 2.427 88 V HA -0.254 3.866 4.120 0.001 0.000 0.248 88 V C 2.512 178.384 176.094 -0.370 0.000 1.051 88 V CA 2.293 64.492 62.300 -0.169 0.000 1.048 88 V CB -0.646 31.133 31.823 -0.073 0.000 0.666 88 V HN 0.677 nan 8.190 nan 0.000 0.456 89 K N 0.225 120.237 120.400 -0.646 0.000 2.032 89 K HA -0.282 4.038 4.320 0.001 0.000 0.209 89 K C 2.251 178.680 176.600 -0.284 0.000 1.048 89 K CA 2.205 58.052 56.287 -0.734 0.000 0.927 89 K CB -0.167 32.031 32.500 -0.504 0.000 0.712 89 K HN 0.575 nan 8.250 nan 0.000 0.441 90 E N 0.449 120.541 120.200 -0.180 0.000 2.077 90 E HA -0.182 4.169 4.350 0.001 0.000 0.193 90 E C 2.039 178.595 176.600 -0.073 0.000 0.989 90 E CA 1.239 57.581 56.400 -0.097 0.000 0.800 90 E CB -0.049 29.612 29.700 -0.064 0.000 0.746 90 E HN 0.370 nan 8.360 nan 0.000 0.452 91 I N 0.788 121.312 120.570 -0.077 0.000 2.226 91 I HA -0.292 3.878 4.170 0.001 0.000 0.245 91 I C 2.348 178.446 176.117 -0.033 0.000 1.100 91 I CA 0.893 62.170 61.300 -0.039 0.000 1.374 91 I CB -0.170 37.807 38.000 -0.038 0.000 1.057 91 I HN 0.212 nan 8.210 nan 0.000 0.413 92 L N 0.291 121.477 121.223 -0.062 0.000 2.093 92 L HA -0.183 4.157 4.340 0.001 0.000 0.208 92 L C 2.537 179.394 176.870 -0.022 0.000 1.085 92 L CA 1.364 56.187 54.840 -0.029 0.000 0.755 92 L CB -0.537 41.508 42.059 -0.022 0.000 0.904 92 L HN 0.171 nan 8.230 nan 0.000 0.435 93 K N 0.108 120.480 120.400 -0.046 0.000 2.057 93 K HA -0.172 4.149 4.320 0.001 0.000 0.206 93 K C 1.994 178.581 176.600 -0.022 0.000 1.050 93 K CA 1.323 57.588 56.287 -0.037 0.000 0.935 93 K CB -0.070 32.400 32.500 -0.050 0.000 0.715 93 K HN 0.352 nan 8.250 nan 0.000 0.439 94 E N 0.672 120.861 120.200 -0.018 0.000 2.077 94 E HA -0.246 4.104 4.350 0.001 0.000 0.193 94 E C 2.164 178.768 176.600 0.006 0.000 0.989 94 E CA 1.098 57.495 56.400 -0.005 0.000 0.800 94 E CB 0.040 29.740 29.700 0.001 0.000 0.746 94 E HN 0.178 nan 8.360 nan 0.000 0.452 95 Q N 1.243 121.052 119.800 0.014 0.000 2.124 95 Q HA -0.211 4.129 4.340 0.001 0.000 0.202 95 Q C 1.855 177.867 176.000 0.020 0.000 0.977 95 Q CA 1.758 57.577 55.803 0.026 0.000 0.850 95 Q CB -0.018 28.741 28.738 0.035 0.000 0.901 95 Q HN 0.274 nan 8.270 nan 0.000 0.429 96 E N -0.473 119.736 120.200 0.014 0.000 2.072 96 E HA -0.196 4.154 4.350 0.001 0.000 0.191 96 E C 1.524 178.128 176.600 0.008 0.000 0.985 96 E CA 1.295 57.703 56.400 0.014 0.000 0.801 96 E CB -0.146 29.558 29.700 0.007 0.000 0.750 96 E HN 0.572 nan 8.360 nan 0.000 0.452 97 N N -0.140 118.560 118.700 0.001 0.000 2.166 97 N HA -0.110 4.630 4.740 0.001 0.000 0.186 97 N C 1.630 177.141 175.510 0.002 0.000 1.019 97 N CA 0.664 53.713 53.050 -0.002 0.000 0.856 97 N CB -0.003 38.480 38.487 -0.007 0.000 0.993 97 N HN 0.067 nan 8.380 nan 0.000 0.426 98 R N 1.069 121.572 120.500 0.006 0.000 2.313 98 R HA 0.116 4.457 4.340 0.001 0.000 0.199 98 R C -0.134 176.171 176.300 0.009 0.000 0.958 98 R CA 0.273 56.377 56.100 0.006 0.000 1.047 98 R CB 0.183 30.488 30.300 0.008 0.000 0.955 98 R HN 0.126 nan 8.270 nan 0.000 0.481 99 K N -0.406 120.001 120.400 0.012 0.000 3.161 99 K HA -0.136 4.184 4.320 0.001 0.000 0.270 99 K C -0.040 176.570 176.600 0.018 0.000 1.115 99 K CA 0.444 56.740 56.287 0.015 0.000 0.789 99 K CB -1.647 30.860 32.500 0.012 0.000 1.256 99 K HN 0.436 nan 8.250 nan 0.000 0.492 100 G N 0.518 109.331 108.800 0.022 0.000 2.410 100 G HA2 0.550 4.511 3.960 0.001 0.000 0.330 100 G HA3 0.550 4.511 3.960 0.001 0.000 0.330 100 G C -0.482 174.435 174.900 0.029 0.000 1.142 100 G CA -0.890 44.226 45.100 0.026 0.000 0.902 100 G HN 0.127 nan 8.290 nan 0.000 0.491 101 L N 0.956 122.194 121.223 0.025 0.000 2.453 101 L HA 0.462 4.802 4.340 0.001 0.000 0.272 101 L C -0.197 176.689 176.870 0.028 0.000 1.182 101 L CA 0.207 55.060 54.840 0.022 0.000 0.858 101 L CB 0.321 42.383 42.059 0.005 0.000 1.120 101 L HN 0.338 nan 8.230 nan 0.000 0.474 102 I N 5.064 125.657 120.570 0.038 0.000 2.466 102 I HA 0.588 4.759 4.170 0.001 0.000 0.289 102 I C -0.503 175.656 176.117 0.071 0.000 1.026 102 I CA -0.575 60.755 61.300 0.050 0.000 1.078 102 I CB 1.745 39.781 38.000 0.060 0.000 1.249 102 I HN 0.763 nan 8.210 nan 0.000 0.429 103 A N 5.250 128.125 122.820 0.092 0.000 2.343 103 A HA 0.952 5.272 4.320 0.001 0.000 0.316 103 A C -0.835 176.943 177.584 0.323 0.000 1.104 103 A CA -0.472 51.684 52.037 0.200 0.000 0.768 103 A CB 1.501 20.522 19.000 0.036 0.000 1.213 103 A HN 0.792 nan 8.150 nan 0.000 0.456 104 A N 2.213 125.218 122.820 0.308 0.000 2.422 104 A HA 0.779 5.100 4.320 0.001 0.000 0.302 104 A C -0.997 176.469 177.584 -0.197 0.000 1.041 104 A CA -0.341 51.750 52.037 0.091 0.000 0.708 104 A CB 0.984 20.004 19.000 0.033 0.000 1.257 104 A HN 1.389 nan 8.150 nan 0.000 0.414 105 I N 1.525 121.857 120.570 -0.397 0.000 2.689 105 I HA 0.554 4.725 4.170 0.001 0.000 0.299 105 I C 0.805 176.759 176.117 -0.271 0.000 1.059 105 I CA -0.044 60.910 61.300 -0.576 0.000 1.055 105 I CB 1.617 38.958 38.000 -1.099 0.000 1.243 105 I HN 1.304 nan 8.210 nan 0.000 0.425 106 C N 3.872 123.059 119.300 -0.188 0.000 5.145 106 C HA -0.338 4.122 4.460 0.001 0.000 0.287 106 C C 2.118 177.097 174.990 -0.019 0.000 2.128 106 C CA 1.168 60.154 59.018 -0.052 0.000 1.936 106 C CB -1.702 25.995 27.740 -0.072 0.000 3.230 106 C HN 1.044 nan 8.230 nan 0.000 0.589 107 A N 0.649 123.445 122.820 -0.040 0.000 2.195 107 A HA 0.429 4.749 4.320 0.001 0.000 0.210 107 A C 2.075 179.639 177.584 -0.033 0.000 1.165 107 A CA 1.964 53.986 52.037 -0.026 0.000 0.806 107 A CB -0.898 18.077 19.000 -0.041 0.000 0.847 107 A HN 1.953 nan 8.150 nan 0.000 0.482 108 G N 1.308 110.076 108.800 -0.053 0.000 2.469 108 G HA2 -0.208 3.752 3.960 0.001 0.000 0.220 108 G HA3 -0.208 3.752 3.960 0.001 0.000 0.220 108 G C -0.335 174.550 174.900 -0.025 0.000 1.136 108 G CA 1.343 46.419 45.100 -0.039 0.000 0.759 108 G HN 0.494 nan 8.290 nan 0.000 0.562 109 P HA -0.068 nan 4.420 nan 0.000 0.221 109 P C 2.164 179.437 177.300 -0.045 0.000 1.145 109 P CA 1.843 64.907 63.100 -0.061 0.000 0.795 109 P CB -0.270 31.366 31.700 -0.108 0.000 0.775 110 T N -3.547 110.996 114.554 -0.019 0.000 3.007 110 T HA -0.027 4.323 4.350 0.001 0.000 0.270 110 T C 1.792 176.500 174.700 0.013 0.000 1.107 110 T CA 1.008 63.112 62.100 0.008 0.000 1.118 110 T CB -0.893 67.979 68.868 0.008 0.000 0.889 110 T HN 0.001 nan 8.240 nan 0.000 0.506 111 A N 1.344 124.169 122.820 0.009 0.000 2.014 111 A HA 0.297 4.617 4.320 0.001 0.000 0.218 111 A C 2.339 179.957 177.584 0.056 0.000 1.163 111 A CA 0.684 52.722 52.037 0.002 0.000 0.652 111 A CB -0.661 18.378 19.000 0.065 0.000 0.808 111 A HN 0.557 nan 8.150 nan 0.000 0.449 112 L N -1.023 120.262 121.223 0.102 0.000 2.093 112 L HA -0.134 4.207 4.340 0.001 0.000 0.208 112 L C 2.522 179.564 176.870 0.288 0.000 1.085 112 L CA 1.012 55.961 54.840 0.183 0.000 0.755 112 L CB -0.572 41.576 42.059 0.149 0.000 0.904 112 L HN 0.468 nan 8.230 nan 0.000 0.435 113 L N 0.577 121.984 121.223 0.307 0.000 2.017 113 L HA -0.117 4.223 4.340 0.001 0.000 0.208 113 L C 2.671 179.678 176.870 0.228 0.000 1.073 113 L CA 2.019 57.135 54.840 0.459 0.000 0.745 113 L CB -0.773 41.506 42.059 0.367 0.000 0.894 113 L HN 0.125 nan 8.230 nan 0.000 0.432 114 A N -1.342 121.489 122.820 0.019 0.000 1.940 114 A HA -0.232 4.089 4.320 0.001 0.000 0.219 114 A C 1.801 179.250 177.584 -0.224 0.000 1.176 114 A CA 1.871 53.808 52.037 -0.167 0.000 0.631 114 A CB -0.898 17.878 19.000 -0.374 0.000 0.814 114 A HN 0.721 nan 8.150 nan 0.000 0.446 115 H N -0.486 118.613 119.070 0.047 0.000 2.505 115 H HA 0.217 4.773 4.556 0.001 0.000 0.289 115 H C -0.338 174.929 175.328 -0.101 0.000 1.052 115 H CA 0.357 56.397 56.048 -0.014 0.000 1.156 115 H CB -0.251 29.508 29.762 -0.005 0.000 1.507 115 H HN 0.664 nan 8.280 nan 0.000 0.548 116 E N 0.887 121.038 120.200 -0.081 0.000 2.228 116 E HA -0.166 4.185 4.350 0.001 0.000 0.213 116 E C -0.500 175.749 176.600 -0.586 0.000 1.282 116 E CA 0.144 56.182 56.400 -0.603 0.000 0.707 116 E CB -1.081 28.251 29.700 -0.612 0.000 1.150 116 E HN 0.315 nan 8.360 nan 0.000 0.362 117 I N 0.368 120.842 120.570 -0.160 0.000 2.359 117 I HA 0.255 4.425 4.170 0.001 0.000 0.294 117 I C 1.618 177.848 176.117 0.188 0.000 0.987 117 I CA 0.717 62.013 61.300 -0.007 0.000 1.225 117 I CB 0.902 38.963 38.000 0.101 0.000 1.366 117 I HN 0.397 nan 8.210 nan 0.000 0.466 118 G N 5.744 114.622 108.800 0.130 0.000 2.225 118 G HA2 -0.290 3.671 3.960 0.001 0.000 0.267 118 G HA3 -0.290 3.671 3.960 0.001 0.000 0.267 118 G C 0.330 175.471 174.900 0.402 0.000 1.024 118 G CA -0.243 45.015 45.100 0.262 0.000 0.784 118 G HN 0.561 nan 8.290 nan 0.000 0.507 119 F N -0.180 119.744 119.950 -0.044 0.000 2.602 119 F HA 0.282 4.809 4.527 0.001 0.000 0.367 119 F C 1.801 177.542 175.800 -0.099 0.000 1.126 119 F CA 1.076 58.902 58.000 -0.290 0.000 1.321 119 F CB 0.754 39.595 39.000 -0.265 0.000 1.094 119 F HN 0.605 nan 8.300 nan 0.000 0.594 120 G N 1.931 110.754 108.800 0.037 0.000 2.194 120 G HA2 -0.255 3.705 3.960 0.001 0.000 0.236 120 G HA3 -0.255 3.705 3.960 0.001 0.000 0.236 120 G C -0.034 174.947 174.900 0.135 0.000 0.987 120 G CA -0.054 45.094 45.100 0.080 0.000 0.635 120 G HN 0.605 nan 8.290 nan 0.000 0.520 121 S N 0.068 115.911 115.700 0.239 0.000 2.632 121 S HA 0.541 5.011 4.470 0.001 0.000 0.271 121 S C 0.277 175.007 174.600 0.217 0.000 1.260 121 S CA -0.268 58.069 58.200 0.227 0.000 1.010 121 S CB 1.797 65.154 63.200 0.262 0.000 0.965 121 S HN 0.526 nan 8.310 nan 0.000 0.534 122 K N 1.709 122.181 120.400 0.119 0.000 2.234 122 K HA 0.510 4.830 4.320 0.001 0.000 0.282 122 K C -0.644 175.965 176.600 0.015 0.000 1.039 122 K CA -0.455 55.870 56.287 0.064 0.000 0.928 122 K CB 0.362 32.878 32.500 0.028 0.000 1.039 122 K HN 0.495 nan 8.250 nan 0.000 0.470 123 V N -0.479 119.401 119.914 -0.057 0.000 3.159 123 V HA 0.689 4.809 4.120 0.001 0.000 0.308 123 V C -0.807 175.067 176.094 -0.366 0.000 1.190 123 V CA -0.750 61.454 62.300 -0.160 0.000 1.037 123 V CB 1.722 33.418 31.823 -0.211 0.000 1.060 123 V HN 0.789 nan 8.190 nan 0.000 0.437 124 T N 0.817 115.160 114.554 -0.352 0.000 2.901 124 T HA 0.923 5.273 4.350 0.001 0.000 0.293 124 T C -0.403 174.158 174.700 -0.232 0.000 1.084 124 T CA 0.509 62.297 62.100 -0.520 0.000 1.008 124 T CB 1.847 70.496 68.868 -0.365 0.000 1.170 124 T HN 1.890 nan 8.240 nan 0.000 0.509 125 T N -0.464 114.038 114.554 -0.085 0.000 2.665 125 T HA 0.463 4.813 4.350 0.001 0.000 0.303 125 T C -0.786 173.969 174.700 0.091 0.000 1.334 125 T CA -0.734 61.395 62.100 0.047 0.000 1.011 125 T CB 0.572 69.529 68.868 0.150 0.000 1.573 125 T HN 0.803 nan 8.240 nan 0.000 0.492 126 H N 1.201 120.283 119.070 0.020 0.000 2.790 126 H HA 0.328 4.885 4.556 0.001 0.000 0.358 126 H C -1.807 173.559 175.328 0.062 0.000 1.103 126 H CA -0.834 55.225 56.048 0.019 0.000 1.426 126 H CB 1.092 30.846 29.762 -0.012 0.000 1.424 126 H HN 0.282 nan 8.280 nan 0.000 0.599 127 P HA -0.201 nan 4.420 nan 0.000 0.217 127 P C 1.113 178.442 177.300 0.049 0.000 1.151 127 P CA 1.467 64.509 63.100 -0.096 0.000 0.849 127 P CB 0.157 31.741 31.700 -0.193 0.000 0.787 128 L N -2.211 119.182 121.223 0.283 0.000 2.552 128 L HA 0.030 4.371 4.340 0.001 0.000 0.227 128 L C 1.922 178.854 176.870 0.103 0.000 1.146 128 L CA 0.670 55.624 54.840 0.190 0.000 0.858 128 L CB -0.575 41.607 42.059 0.205 0.000 0.969 128 L HN -0.036 nan 8.230 nan 0.000 0.451 129 A N -0.706 122.187 122.820 0.122 0.000 2.390 129 A HA 0.013 4.333 4.320 0.001 0.000 0.232 129 A C 2.170 179.772 177.584 0.030 0.000 1.233 129 A CA -0.089 51.986 52.037 0.065 0.000 0.907 129 A CB 0.005 19.053 19.000 0.079 0.000 0.967 129 A HN 0.214 nan 8.150 nan 0.000 0.512 130 K N 0.670 121.054 120.400 -0.026 0.000 2.009 130 K HA -0.228 4.092 4.320 0.001 0.000 0.210 130 K C 1.017 177.516 176.600 -0.168 0.000 1.049 130 K CA 2.035 58.200 56.287 -0.204 0.000 0.929 130 K CB -0.180 31.995 32.500 -0.541 0.000 0.714 130 K HN 0.303 nan 8.250 nan 0.000 0.440 131 D N 0.570 120.897 120.400 -0.122 0.000 2.123 131 D HA -0.180 4.461 4.640 0.001 0.000 0.196 131 D C 1.795 178.073 176.300 -0.036 0.000 0.992 131 D CA 1.170 55.120 54.000 -0.083 0.000 0.833 131 D CB -0.079 40.683 40.800 -0.062 0.000 0.954 131 D HN 0.312 nan 8.370 nan 0.000 0.455 132 K N -0.168 120.223 120.400 -0.014 0.000 2.026 132 K HA -0.139 4.181 4.320 0.001 0.000 0.208 132 K C 2.040 178.665 176.600 0.041 0.000 1.048 132 K CA 0.937 57.231 56.287 0.012 0.000 0.929 132 K CB -0.106 32.402 32.500 0.012 0.000 0.713 132 K HN -0.047 nan 8.250 nan 0.000 0.439 133 M N 0.346 119.973 119.600 0.044 0.000 2.159 133 M HA -0.068 4.413 4.480 0.001 0.000 0.263 133 M C 1.418 177.807 176.300 0.149 0.000 1.063 133 M CA 1.467 56.818 55.300 0.085 0.000 1.110 133 M CB 0.091 32.733 32.600 0.070 0.000 1.374 133 M HN 0.134 nan 8.290 nan 0.000 0.411 134 M N -0.444 119.200 119.600 0.073 0.000 2.561 134 M HA 0.126 4.606 4.480 0.001 0.000 0.238 134 M C 0.197 176.499 176.300 0.002 0.000 1.131 134 M CA 0.065 55.398 55.300 0.054 0.000 1.046 134 M CB -1.900 30.686 32.600 -0.024 0.000 1.532 134 M HN 0.340 nan 8.290 nan 0.000 0.497 135 N N 1.058 119.772 118.700 0.023 0.000 2.429 135 N HA 0.184 4.925 4.740 0.001 0.000 0.271 135 N C 1.108 176.602 175.510 -0.027 0.000 1.272 135 N CA 0.889 53.940 53.050 0.002 0.000 0.921 135 N CB 0.255 38.761 38.487 0.033 0.000 1.128 135 N HN 0.491 nan 8.380 nan 0.000 0.481 136 G N 2.307 111.026 108.800 -0.135 0.000 2.213 136 G HA2 -0.224 3.736 3.960 0.001 0.000 0.226 136 G HA3 -0.224 3.736 3.960 0.001 0.000 0.226 136 G C 0.687 175.218 174.900 -0.615 0.000 0.992 136 G CA -0.096 44.796 45.100 -0.346 0.000 0.632 136 G HN 1.337 nan 8.290 nan 0.000 0.511 137 G N -0.214 108.359 108.800 -0.380 0.000 2.273 137 G HA2 -0.290 3.670 3.960 0.001 0.000 0.280 137 G HA3 -0.290 3.670 3.960 0.001 0.000 0.280 137 G C 0.598 175.240 174.900 -0.430 0.000 1.047 137 G CA 1.197 46.113 45.100 -0.308 0.000 0.869 137 G HN 1.012 nan 8.290 nan 0.000 0.502 138 H N -1.798 117.030 119.070 -0.405 0.000 2.551 138 H HA 0.224 4.781 4.556 0.001 0.000 0.266 138 H C 0.547 175.384 175.328 -0.818 0.000 0.977 138 H CA 1.030 56.574 56.048 -0.840 0.000 1.163 138 H CB 0.334 28.998 29.762 -1.830 0.000 1.381 138 H HN 0.636 nan 8.280 nan 0.000 0.581 139 Y N -0.743 119.506 120.300 -0.085 0.000 2.609 139 Y HA 0.320 4.870 4.550 0.001 0.000 0.342 139 Y C 0.259 176.174 175.900 0.024 0.000 1.058 139 Y CA -1.006 57.098 58.100 0.006 0.000 1.055 139 Y CB 1.417 39.907 38.460 0.051 0.000 1.292 139 Y HN -0.315 nan 8.280 nan 0.000 0.476 140 T N 1.156 115.843 114.554 0.222 0.000 2.771 140 T HA 0.274 4.624 4.350 0.001 0.000 0.281 140 T C -1.298 173.500 174.700 0.164 0.000 0.982 140 T CA -0.519 61.671 62.100 0.150 0.000 0.978 140 T CB 0.175 69.099 68.868 0.093 0.000 0.930 140 T HN 0.419 nan 8.240 nan 0.000 0.447 141 Y N 2.279 122.603 120.300 0.040 0.000 2.309 141 Y HA 0.465 5.016 4.550 0.001 0.000 0.327 141 Y C 0.646 176.551 175.900 0.010 0.000 1.172 141 Y CA 0.352 58.463 58.100 0.018 0.000 1.280 141 Y CB 0.897 39.360 38.460 0.005 0.000 1.234 141 Y HN 0.602 nan 8.280 nan 0.000 0.512 142 S N 2.990 118.383 115.700 -0.511 0.000 2.548 142 S HA 0.350 4.820 4.470 0.001 0.000 0.286 142 S C -0.364 174.017 174.600 -0.365 0.000 1.098 142 S CA -0.692 57.334 58.200 -0.289 0.000 0.930 142 S CB 1.420 64.493 63.200 -0.212 0.000 1.070 142 S HN 0.833 nan 8.310 nan 0.000 0.480 143 E N 1.642 121.772 120.200 -0.116 0.000 2.476 143 E HA 0.152 4.503 4.350 0.001 0.000 0.196 143 E C -0.265 176.298 176.600 -0.062 0.000 1.029 143 E CA -0.174 56.194 56.400 -0.053 0.000 0.896 143 E CB 0.172 29.889 29.700 0.028 0.000 1.012 143 E HN 0.630 nan 8.360 nan 0.000 0.475 144 N N 1.119 119.772 118.700 -0.079 0.000 2.454 144 N HA 0.032 4.772 4.740 0.001 0.000 0.254 144 N C 0.886 176.366 175.510 -0.050 0.000 1.228 144 N CA -0.111 52.909 53.050 -0.050 0.000 0.900 144 N CB 0.753 39.214 38.487 -0.043 0.000 1.089 144 N HN 0.028 nan 8.380 nan 0.000 0.449 145 R N 0.639 121.126 120.500 -0.022 0.000 2.120 145 R HA -0.033 4.307 4.340 0.001 0.000 0.234 145 R C -0.105 176.197 176.300 0.004 0.000 1.123 145 R CA 0.813 56.907 56.100 -0.009 0.000 0.975 145 R CB 0.098 30.406 30.300 0.013 0.000 0.866 145 R HN 0.303 nan 8.270 nan 0.000 0.446 146 V N 0.657 120.581 119.914 0.017 0.000 2.686 146 V HA 0.224 4.344 4.120 0.001 0.000 0.306 146 V C -1.158 174.947 176.094 0.018 0.000 1.065 146 V CA -0.907 61.422 62.300 0.049 0.000 0.894 146 V CB 2.119 33.996 31.823 0.091 0.000 1.004 146 V HN -0.006 nan 8.190 nan 0.000 0.424 147 E N 3.535 123.743 120.200 0.013 0.000 2.234 147 E HA 0.561 4.912 4.350 0.001 0.000 0.266 147 E C -1.010 175.601 176.600 0.019 0.000 0.877 147 E CA -0.600 55.795 56.400 -0.009 0.000 0.758 147 E CB 1.800 31.462 29.700 -0.063 0.000 1.170 147 E HN 0.592 nan 8.360 nan 0.000 0.415 148 K N 3.564 123.975 120.400 0.018 0.000 2.545 148 K HA 0.333 4.653 4.320 0.001 0.000 0.252 148 K C -1.557 175.058 176.600 0.025 0.000 0.948 148 K CA -0.647 55.656 56.287 0.027 0.000 0.827 148 K CB 1.010 33.524 32.500 0.024 0.000 1.128 148 K HN 0.397 nan 8.250 nan 0.000 0.429 149 D N 3.843 124.264 120.400 0.035 0.000 2.438 149 D HA 0.334 4.974 4.640 0.001 0.000 0.257 149 D C 0.610 176.938 176.300 0.047 0.000 1.148 149 D CA 0.823 54.847 54.000 0.041 0.000 0.902 149 D CB 0.925 41.758 40.800 0.055 0.000 1.062 149 D HN 0.850 nan 8.370 nan 0.000 0.518 150 G N 2.962 111.783 108.800 0.036 0.000 2.565 150 G HA2 -0.314 3.647 3.960 0.001 0.000 0.295 150 G HA3 -0.314 3.647 3.960 0.001 0.000 0.295 150 G C 0.817 175.737 174.900 0.034 0.000 1.165 150 G CA 0.337 45.458 45.100 0.034 0.000 0.977 150 G HN 0.512 nan 8.290 nan 0.000 0.546 151 L N 1.068 122.315 121.223 0.040 0.000 2.627 151 L HA 0.363 4.703 4.340 0.001 0.000 0.232 151 L C 0.287 177.187 176.870 0.050 0.000 1.150 151 L CA -0.086 54.777 54.840 0.038 0.000 0.917 151 L CB -0.031 42.050 42.059 0.036 0.000 1.104 151 L HN 0.233 nan 8.230 nan 0.000 0.445 152 I N 1.456 122.062 120.570 0.061 0.000 2.382 152 I HA 0.277 4.447 4.170 0.001 0.000 0.285 152 I C -0.520 175.636 176.117 0.065 0.000 1.007 152 I CA -0.238 61.106 61.300 0.073 0.000 1.142 152 I CB 1.870 39.928 38.000 0.098 0.000 1.289 152 I HN -0.013 nan 8.210 nan 0.000 0.453 153 L N 7.879 129.149 121.223 0.079 0.000 2.325 153 L HA 0.614 4.955 4.340 0.001 0.000 0.281 153 L C -0.042 176.937 176.870 0.183 0.000 1.004 153 L CA -0.045 54.858 54.840 0.104 0.000 0.823 153 L CB 1.563 43.665 42.059 0.072 0.000 1.236 153 L HN 0.752 nan 8.230 nan 0.000 0.415 154 T N 0.432 115.066 114.554 0.133 0.000 2.916 154 T HA 0.730 5.080 4.350 0.001 0.000 0.292 154 T C -0.565 174.158 174.700 0.038 0.000 1.064 154 T CA -0.720 61.423 62.100 0.072 0.000 1.011 154 T CB 2.010 70.851 68.868 -0.045 0.000 1.152 154 T HN 0.493 nan 8.240 nan 0.000 0.510 155 S N -1.452 114.169 115.700 -0.132 0.000 2.671 155 S HA 0.485 4.956 4.470 0.001 0.000 0.277 155 S C 0.467 174.961 174.600 -0.176 0.000 1.165 155 S CA -0.911 57.199 58.200 -0.149 0.000 0.822 155 S CB 1.727 64.799 63.200 -0.214 0.000 1.150 155 S HN 0.776 nan 8.310 nan 0.000 0.479 156 R N 0.431 120.862 120.500 -0.115 0.000 2.128 156 R HA 0.355 4.695 4.340 0.001 0.000 0.211 156 R C 1.035 177.331 176.300 -0.006 0.000 1.067 156 R CA 0.609 56.666 56.100 -0.071 0.000 1.010 156 R CB 0.015 30.270 30.300 -0.074 0.000 0.922 156 R HN 0.639 nan 8.270 nan 0.000 0.457 157 G N -0.459 108.329 108.800 -0.020 0.000 2.427 157 G HA2 0.156 4.117 3.960 0.001 0.000 0.306 157 G HA3 0.156 4.117 3.960 0.001 0.000 0.306 157 G C -2.549 172.349 174.900 -0.003 0.000 1.280 157 G CA -0.862 44.267 45.100 0.049 0.000 0.837 157 G HN -0.317 nan 8.290 nan 0.000 0.482 158 P HA -0.039 nan 4.420 nan 0.000 0.216 158 P C 1.954 179.273 177.300 0.032 0.000 1.153 158 P CA 2.144 65.245 63.100 0.001 0.000 0.858 158 P CB 0.066 31.773 31.700 0.012 0.000 0.789 159 G N -1.481 107.354 108.800 0.058 0.000 2.625 159 G HA2 -0.142 3.818 3.960 0.001 0.000 0.214 159 G HA3 -0.142 3.818 3.960 0.001 0.000 0.214 159 G C 1.028 175.988 174.900 0.101 0.000 1.132 159 G CA 1.302 46.454 45.100 0.087 0.000 0.782 159 G HN 0.402 nan 8.290 nan 0.000 0.538 160 T N -3.716 110.880 114.554 0.069 0.000 3.084 160 T HA 0.260 4.610 4.350 0.001 0.000 0.270 160 T C 2.045 176.811 174.700 0.111 0.000 1.008 160 T CA 0.626 62.776 62.100 0.084 0.000 0.900 160 T CB 0.449 69.339 68.868 0.036 0.000 1.084 160 T HN -0.008 nan 8.240 nan 0.000 0.538 161 S N 1.254 116.993 115.700 0.065 0.000 2.382 161 S HA 0.033 4.503 4.470 0.001 0.000 0.228 161 S C 1.233 175.863 174.600 0.050 0.000 1.027 161 S CA 1.141 59.361 58.200 0.034 0.000 0.991 161 S CB -0.525 62.603 63.200 -0.120 0.000 0.823 161 S HN 0.567 nan 8.310 nan 0.000 0.469 162 F N 1.669 121.681 119.950 0.103 0.000 2.146 162 F HA -0.067 4.461 4.527 0.001 0.000 0.298 162 F C 2.487 178.335 175.800 0.079 0.000 1.096 162 F CA 1.106 59.152 58.000 0.077 0.000 1.275 162 F CB -0.376 38.653 39.000 0.047 0.000 1.008 162 F HN 0.196 nan 8.300 nan 0.000 0.480 163 E N -0.389 119.975 120.200 0.273 0.000 2.077 163 E HA -0.240 4.111 4.350 0.001 0.000 0.193 163 E C 1.956 178.664 176.600 0.179 0.000 0.989 163 E CA 1.421 57.931 56.400 0.182 0.000 0.800 163 E CB -0.388 29.400 29.700 0.147 0.000 0.746 163 E HN 0.389 nan 8.360 nan 0.000 0.452 164 F N 1.475 121.444 119.950 0.032 0.000 2.102 164 F HA -0.175 4.352 4.527 0.000 0.000 0.298 164 F C 2.161 177.962 175.800 0.002 0.000 1.105 164 F CA 1.540 59.543 58.000 0.005 0.000 1.239 164 F CB -0.523 38.469 39.000 -0.014 0.000 0.991 164 F HN -0.039 nan 8.300 nan 0.000 0.474 165 A N 0.668 123.464 122.820 -0.038 0.000 1.902 165 A HA -0.129 4.191 4.320 0.001 0.000 0.217 165 A C 2.305 179.825 177.584 -0.107 0.000 1.181 165 A CA 1.826 53.765 52.037 -0.164 0.000 0.623 165 A CB -1.253 17.715 19.000 -0.053 0.000 0.818 165 A HN 0.509 nan 8.150 nan 0.000 0.443 166 L N -0.931 120.289 121.223 -0.004 0.000 2.201 166 L HA -0.129 4.212 4.340 0.001 0.000 0.212 166 L C 2.964 179.817 176.870 -0.028 0.000 1.105 166 L CA 0.745 55.590 54.840 0.008 0.000 0.775 166 L CB -0.397 41.696 42.059 0.058 0.000 0.913 166 L HN 0.446 nan 8.230 nan 0.000 0.440 167 A N 0.239 123.030 122.820 -0.049 0.000 1.929 167 A HA -0.110 4.210 4.320 0.001 0.000 0.216 167 A C 2.192 179.713 177.584 -0.105 0.000 1.176 167 A CA 1.133 53.137 52.037 -0.055 0.000 0.628 167 A CB -0.444 18.539 19.000 -0.029 0.000 0.816 167 A HN 0.329 nan 8.150 nan 0.000 0.444 168 I N -0.544 119.908 120.570 -0.197 0.000 2.252 168 I HA -0.188 3.982 4.170 0.001 0.000 0.245 168 I C 2.312 178.362 176.117 -0.111 0.000 1.102 168 I CA 0.955 62.135 61.300 -0.200 0.000 1.385 168 I CB -0.304 37.507 38.000 -0.315 0.000 1.064 168 I HN 0.133 nan 8.210 nan 0.000 0.414 169 V N 0.776 120.636 119.914 -0.090 0.000 2.343 169 V HA -0.313 3.808 4.120 0.001 0.000 0.247 169 V C 2.483 178.557 176.094 -0.033 0.000 1.051 169 V CA 2.155 64.426 62.300 -0.048 0.000 1.036 169 V CB -0.622 31.184 31.823 -0.028 0.000 0.654 169 V HN 0.482 nan 8.190 nan 0.000 0.451 170 E N 0.067 120.248 120.200 -0.031 0.000 2.077 170 E HA -0.212 4.138 4.350 0.001 0.000 0.193 170 E C 2.228 178.816 176.600 -0.020 0.000 0.989 170 E CA 1.294 57.683 56.400 -0.019 0.000 0.800 170 E CB -0.223 29.469 29.700 -0.014 0.000 0.746 170 E HN 0.578 nan 8.360 nan 0.000 0.452 171 A N 0.178 122.980 122.820 -0.030 0.000 1.930 171 A HA -0.125 4.196 4.320 0.001 0.000 0.217 171 A C 1.946 179.518 177.584 -0.020 0.000 1.175 171 A CA 1.003 53.026 52.037 -0.025 0.000 0.627 171 A CB -0.220 18.760 19.000 -0.033 0.000 0.815 171 A HN 0.247 nan 8.150 nan 0.000 0.443 172 L N -0.956 120.252 121.223 -0.025 0.000 2.200 172 L HA 0.113 4.453 4.340 0.001 0.000 0.200 172 L C 1.636 178.499 176.870 -0.012 0.000 1.072 172 L CA 1.651 56.481 54.840 -0.017 0.000 0.787 172 L CB -0.507 41.540 42.059 -0.020 0.000 0.957 172 L HN 0.421 nan 8.230 nan 0.000 0.459 173 N N -1.194 117.499 118.700 -0.013 0.000 2.184 173 N HA 0.376 5.116 4.740 0.001 0.000 0.206 173 N C 0.211 175.717 175.510 -0.006 0.000 1.151 173 N CA 0.431 53.476 53.050 -0.008 0.000 0.878 173 N CB 0.988 39.471 38.487 -0.007 0.000 1.014 173 N HN 0.302 nan 8.380 nan 0.000 0.512 174 G N 1.402 110.198 108.800 -0.007 0.000 2.662 174 G HA2 -0.206 3.755 3.960 0.001 0.000 0.686 174 G HA3 -0.206 3.755 3.960 0.001 0.000 0.686 174 G C 0.019 174.916 174.900 -0.004 0.000 1.271 174 G CA -0.700 44.397 45.100 -0.005 0.000 0.816 174 G HN 0.046 nan 8.290 nan 0.000 0.608 175 K N -0.010 120.389 120.400 -0.002 0.000 2.097 175 K HA -0.082 4.238 4.320 0.001 0.000 0.206 175 K C 2.254 178.854 176.600 0.001 0.000 1.049 175 K CA 1.704 57.991 56.287 -0.000 0.000 0.933 175 K CB -0.072 32.428 32.500 0.001 0.000 0.717 175 K HN 0.511 nan 8.250 nan 0.000 0.442 176 E N 0.659 120.859 120.200 0.000 0.000 2.051 176 E HA -0.156 4.194 4.350 0.001 0.000 0.192 176 E C 2.203 178.804 176.600 0.001 0.000 0.991 176 E CA 1.027 57.428 56.400 0.001 0.000 0.799 176 E CB -0.359 29.342 29.700 0.000 0.000 0.748 176 E HN 0.053 nan 8.360 nan 0.000 0.449 177 V N 1.631 121.546 119.914 0.001 0.000 2.343 177 V HA -0.248 3.873 4.120 0.001 0.000 0.247 177 V C 2.443 178.539 176.094 0.004 0.000 1.051 177 V CA 1.749 64.050 62.300 0.002 0.000 1.036 177 V CB -0.856 30.967 31.823 0.000 0.000 0.654 177 V HN 0.251 nan 8.190 nan 0.000 0.451 178 A N -0.010 122.812 122.820 0.003 0.000 1.902 178 A HA -0.128 4.192 4.320 0.001 0.000 0.217 178 A C 2.415 180.005 177.584 0.010 0.000 1.181 178 A CA 2.111 54.152 52.037 0.007 0.000 0.623 178 A CB -0.733 18.270 19.000 0.004 0.000 0.818 178 A HN 0.572 nan 8.150 nan 0.000 0.443 179 A N -0.718 122.106 122.820 0.006 0.000 1.930 179 A HA -0.177 4.143 4.320 0.001 0.000 0.217 179 A C 2.108 179.694 177.584 0.005 0.000 1.175 179 A CA 1.567 53.607 52.037 0.005 0.000 0.627 179 A CB -0.522 18.480 19.000 0.003 0.000 0.815 179 A HN 0.660 nan 8.150 nan 0.000 0.443 180 Q N -0.563 119.240 119.800 0.005 0.000 2.119 180 Q HA -0.090 4.250 4.340 0.001 0.000 0.201 180 Q C 2.056 178.061 176.000 0.008 0.000 0.972 180 Q CA 1.563 57.369 55.803 0.005 0.000 0.847 180 Q CB -0.293 28.447 28.738 0.005 0.000 0.903 180 Q HN 0.481 nan 8.270 nan 0.000 0.433 181 V N 1.196 121.118 119.914 0.013 0.000 2.453 181 V HA -0.223 3.897 4.120 0.001 0.000 0.247 181 V C 2.231 178.340 176.094 0.025 0.000 1.048 181 V CA 1.638 63.951 62.300 0.022 0.000 1.049 181 V CB -0.407 31.432 31.823 0.027 0.000 0.672 181 V HN 0.299 nan 8.190 nan 0.000 0.457 182 K N 0.516 120.928 120.400 0.020 0.000 2.057 182 K HA -0.163 4.157 4.320 0.001 0.000 0.207 182 K C 2.238 178.832 176.600 -0.011 0.000 1.049 182 K CA 1.470 57.764 56.287 0.011 0.000 0.931 182 K CB -0.357 32.149 32.500 0.009 0.000 0.714 182 K HN 0.389 nan 8.250 nan 0.000 0.440 183 A N 1.763 124.578 122.820 -0.009 0.000 1.884 183 A HA -0.142 4.178 4.320 0.001 0.000 0.219 183 A C -0.454 177.118 177.584 -0.020 0.000 1.197 183 A CA 1.698 53.726 52.037 -0.015 0.000 0.637 183 A CB -1.723 17.271 19.000 -0.009 0.000 0.827 183 A HN 0.401 nan 8.150 nan 0.000 0.450 184 P HA 0.006 nan 4.420 nan 0.000 0.234 184 P C 0.978 178.266 177.300 -0.020 0.000 1.167 184 P CA 0.524 63.618 63.100 -0.010 0.000 0.763 184 P CB -0.056 31.645 31.700 0.002 0.000 0.835 185 L N -1.692 119.509 121.223 -0.036 0.000 2.395 185 L HA -0.010 4.330 4.340 0.001 0.000 0.218 185 L C 0.424 177.215 176.870 -0.132 0.000 1.130 185 L CA 0.097 54.891 54.840 -0.076 0.000 0.826 185 L CB -0.486 41.510 42.059 -0.106 0.000 0.941 185 L HN -0.261 nan 8.230 nan 0.000 0.451 186 V N 0.237 120.089 119.914 -0.102 0.000 6.110 186 V HA -0.262 3.859 4.120 0.001 0.000 0.322 186 V C 0.230 176.235 176.094 -0.149 0.000 0.518 186 V CA 0.357 62.597 62.300 -0.100 0.000 0.655 186 V CB -2.397 29.380 31.823 -0.076 0.000 0.283 186 V HN 0.232 nan 8.190 nan 0.000 0.990 187 L N 0.459 121.581 121.223 -0.169 0.000 2.418 187 L HA 0.425 4.766 4.340 0.001 0.000 0.265 187 L C 0.827 177.631 176.870 -0.110 0.000 1.143 187 L CA -0.013 54.710 54.840 -0.196 0.000 0.809 187 L CB 1.002 42.937 42.059 -0.206 0.000 1.124 187 L HN 0.397 nan 8.230 nan 0.000 0.456 188 K N 0.000 120.345 120.400 -0.092 0.000 2.780 188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 188 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 188 K CB 0.000 32.477 32.500 -0.039 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543