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 2zkr_1_e DATA FIRST_RESID 10 DATA SEQUENCE VDIPENVDIT LKGRTVIVKG PRGTLRRDFN HINVELSLLG KKKKRLRVDK DATA SEQUENCE WWGNRKELAT VRTICSHVQN MIKGVTLGFR YKMRSVYAHF PINVVIQENG DATA SEQUENCE SLVEIRNFLG EKYIRRVRMR PGVACSVSQA QKDELILEGN DIELVSNSAA DATA SEQUENCE LIQQATTVKN KDIRKFLDGI YVSEK 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.079 176.094 -0.024 0.000 1.182 10 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 10 V CB 0.000 31.804 31.823 -0.032 0.000 1.184 11 D N 5.713 126.102 120.400 -0.019 0.000 2.583 11 D HA 0.153 4.793 4.640 -0.000 0.000 0.232 11 D C 0.624 176.918 176.300 -0.009 0.000 1.128 11 D CA 0.986 54.977 54.000 -0.014 0.000 0.859 11 D CB 0.433 41.226 40.800 -0.012 0.000 1.169 11 D HN 0.827 nan 8.370 nan 0.000 0.481 12 I N -0.532 120.034 120.570 -0.007 0.000 2.474 12 I HA 0.401 4.571 4.170 -0.000 0.000 0.287 12 I C -2.287 173.829 176.117 -0.001 0.000 1.048 12 I CA -2.131 59.168 61.300 -0.001 0.000 1.383 12 I CB 0.645 38.647 38.000 0.004 0.000 1.412 12 I HN 0.057 nan 8.210 nan 0.000 0.531 13 P HA 0.035 nan 4.420 nan 0.000 0.266 13 P C -0.003 177.296 177.300 -0.001 0.000 1.193 13 P CA 0.114 63.213 63.100 -0.002 0.000 0.770 13 P CB 0.566 32.264 31.700 -0.003 0.000 0.836 14 E N 1.044 121.242 120.200 -0.003 0.000 2.085 14 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 14 E C 1.677 178.277 176.600 -0.001 0.000 0.994 14 E CA 1.278 57.676 56.400 -0.002 0.000 0.801 14 E CB -0.687 29.011 29.700 -0.003 0.000 0.743 14 E HN 0.518 nan 8.360 nan 0.000 0.453 15 N N 0.559 119.258 118.700 -0.003 0.000 2.205 15 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 15 N C -0.240 175.271 175.510 0.003 0.000 1.015 15 N CA 0.511 53.559 53.050 -0.002 0.000 0.862 15 N CB 0.296 38.778 38.487 -0.007 0.000 0.986 15 N HN -0.025 nan 8.380 nan 0.000 0.429 16 V N 1.674 121.591 119.914 0.005 0.000 2.539 16 V HA 0.161 4.281 4.120 -0.000 0.000 0.292 16 V C -0.675 175.427 176.094 0.013 0.000 1.045 16 V CA -0.634 61.673 62.300 0.012 0.000 0.945 16 V CB 1.521 33.354 31.823 0.017 0.000 0.993 16 V HN 0.288 nan 8.190 nan 0.000 0.464 17 D N 3.029 123.440 120.400 0.017 0.000 2.350 17 D HA 0.536 5.176 4.640 -0.000 0.000 0.245 17 D C -0.775 175.540 176.300 0.025 0.000 1.036 17 D CA -0.565 53.446 54.000 0.018 0.000 0.848 17 D CB 2.046 42.856 40.800 0.016 0.000 1.307 17 D HN 0.312 nan 8.370 nan 0.000 0.469 18 I N 2.307 122.891 120.570 0.024 0.000 2.418 18 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 18 I C -0.940 175.194 176.117 0.029 0.000 1.008 18 I CA -0.320 60.999 61.300 0.031 0.000 1.104 18 I CB 1.265 39.281 38.000 0.027 0.000 1.264 18 I HN 0.779 nan 8.210 nan 0.000 0.438 19 T N 6.582 121.157 114.554 0.035 0.000 2.829 19 T HA 0.722 5.072 4.350 -0.000 0.000 0.280 19 T C -0.632 174.094 174.700 0.044 0.000 0.999 19 T CA -0.751 61.370 62.100 0.034 0.000 0.983 19 T CB 1.683 70.569 68.868 0.030 0.000 0.968 19 T HN 0.421 nan 8.240 nan 0.000 0.446 20 L N 2.343 123.591 121.223 0.041 0.000 2.341 20 L HA 0.647 4.987 4.340 -0.000 0.000 0.278 20 L C -0.140 176.756 176.870 0.044 0.000 1.005 20 L CA -0.998 53.872 54.840 0.051 0.000 0.818 20 L CB 2.218 44.307 42.059 0.050 0.000 1.259 20 L HN 0.694 nan 8.230 nan 0.000 0.418 21 K N 1.983 122.411 120.400 0.047 0.000 2.502 21 K HA 0.589 4.909 4.320 -0.000 0.000 0.254 21 K C 0.419 177.045 176.600 0.043 0.000 0.947 21 K CA 0.216 56.526 56.287 0.039 0.000 0.834 21 K CB 1.628 34.146 32.500 0.031 0.000 1.112 21 K HN 0.756 nan 8.250 nan 0.000 0.427 22 G N 3.739 112.565 108.800 0.044 0.000 2.622 22 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.307 22 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.307 22 G C 0.687 175.624 174.900 0.062 0.000 1.226 22 G CA 0.444 45.572 45.100 0.047 0.000 0.997 22 G HN 0.735 nan 8.290 nan 0.000 0.551 23 R N 0.099 120.634 120.500 0.059 0.000 2.115 23 R HA 0.141 4.481 4.340 -0.000 0.000 0.226 23 R C 1.739 178.100 176.300 0.101 0.000 1.100 23 R CA 1.118 57.265 56.100 0.078 0.000 0.980 23 R CB -0.477 29.852 30.300 0.047 0.000 0.875 23 R HN 0.493 nan 8.270 nan 0.000 0.445 24 T N 0.776 115.372 114.554 0.070 0.000 2.907 24 T HA 0.300 4.650 4.350 -0.000 0.000 0.298 24 T C -0.464 174.306 174.700 0.117 0.000 1.017 24 T CA -0.399 61.742 62.100 0.069 0.000 1.118 24 T CB 0.937 69.822 68.868 0.028 0.000 0.948 24 T HN -0.186 nan 8.240 nan 0.000 0.531 25 V N 6.016 126.026 119.914 0.160 0.000 2.540 25 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 25 V C -0.618 175.553 176.094 0.129 0.000 1.035 25 V CA -0.817 61.592 62.300 0.181 0.000 0.873 25 V CB 1.544 33.572 31.823 0.343 0.000 0.992 25 V HN 0.750 nan 8.190 nan 0.000 0.428 26 I N 5.091 125.717 120.570 0.093 0.000 2.406 26 I HA 0.540 4.710 4.170 -0.000 0.000 0.290 26 I C -0.268 175.892 176.117 0.072 0.000 0.999 26 I CA -0.405 60.938 61.300 0.073 0.000 1.124 26 I CB 1.986 40.016 38.000 0.050 0.000 1.289 26 I HN 0.274 nan 8.210 nan 0.000 0.441 27 V N 6.091 126.051 119.914 0.078 0.000 2.448 27 V HA 0.561 4.681 4.120 -0.000 0.000 0.295 27 V C -0.118 176.011 176.094 0.058 0.000 1.025 27 V CA -0.784 61.557 62.300 0.070 0.000 0.859 27 V CB 1.786 33.662 31.823 0.089 0.000 0.988 27 V HN 0.663 nan 8.190 nan 0.000 0.431 28 K N 2.218 122.645 120.400 0.044 0.000 2.385 28 K HA 0.857 5.177 4.320 -0.000 0.000 0.248 28 K C -0.219 176.398 176.600 0.028 0.000 0.955 28 K CA -0.317 55.991 56.287 0.036 0.000 0.816 28 K CB 2.454 34.972 32.500 0.030 0.000 1.250 28 K HN 0.912 nan 8.250 nan 0.000 0.434 29 G N 1.389 110.203 108.800 0.024 0.000 2.663 29 G HA2 0.317 4.277 3.960 -0.000 0.000 0.299 29 G HA3 0.317 4.277 3.960 -0.000 0.000 0.299 29 G C -2.504 172.402 174.900 0.011 0.000 1.372 29 G CA -1.053 44.056 45.100 0.014 0.000 0.781 29 G HN 0.372 nan 8.290 nan 0.000 0.491 30 P HA -0.109 nan 4.420 nan 0.000 0.216 30 P C 1.816 179.118 177.300 0.003 0.000 1.150 30 P CA 0.909 64.010 63.100 0.002 0.000 0.843 30 P CB 0.215 31.913 31.700 -0.003 0.000 0.787 31 R N -1.042 119.458 120.500 0.001 0.000 2.189 31 R HA 0.177 4.517 4.340 -0.000 0.000 0.223 31 R C 1.374 177.685 176.300 0.019 0.000 1.092 31 R CA 1.233 57.336 56.100 0.005 0.000 0.989 31 R CB -0.621 29.676 30.300 -0.006 0.000 0.876 31 R HN 0.309 nan 8.270 nan 0.000 0.457 32 G N -0.979 107.835 108.800 0.023 0.000 2.320 32 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.274 32 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.274 32 G C -1.283 173.640 174.900 0.038 0.000 1.324 32 G CA -0.309 44.809 45.100 0.031 0.000 0.957 32 G HN 0.040 nan 8.290 nan 0.000 0.481 33 T N -0.872 113.708 114.554 0.043 0.000 2.916 33 T HA 0.709 5.059 4.350 -0.000 0.000 0.292 33 T C -1.571 173.164 174.700 0.058 0.000 1.055 33 T CA -0.334 61.795 62.100 0.048 0.000 1.009 33 T CB 1.451 70.341 68.868 0.037 0.000 1.118 33 T HN 1.434 nan 8.240 nan 0.000 0.497 34 L N 3.987 125.251 121.223 0.067 0.000 2.431 34 L HA 0.718 5.058 4.340 -0.000 0.000 0.266 34 L C -0.695 176.210 176.870 0.059 0.000 0.978 34 L CA -0.589 54.290 54.840 0.065 0.000 0.822 34 L CB 1.850 43.964 42.059 0.092 0.000 1.310 34 L HN 0.799 nan 8.230 nan 0.000 0.409 35 R N 3.873 124.392 120.500 0.031 0.000 2.514 35 R HA 0.856 5.196 4.340 -0.000 0.000 0.301 35 R C -1.055 175.224 176.300 -0.034 0.000 0.962 35 R CA -0.820 55.292 56.100 0.019 0.000 0.882 35 R CB 1.678 31.984 30.300 0.010 0.000 1.143 35 R HN 0.641 nan 8.270 nan 0.000 0.452 36 R N 1.595 122.059 120.500 -0.059 0.000 2.808 36 R HA 0.280 4.620 4.340 -0.000 0.000 0.272 36 R C -1.467 174.650 176.300 -0.306 0.000 0.995 36 R CA -1.152 54.784 56.100 -0.275 0.000 0.917 36 R CB 2.124 32.105 30.300 -0.531 0.000 1.217 36 R HN 0.650 nan 8.270 nan 0.000 0.471 37 D N 1.382 121.536 120.400 -0.410 0.000 2.329 37 D HA 0.246 4.886 4.640 -0.000 0.000 0.232 37 D C -1.000 175.024 176.300 -0.460 0.000 1.088 37 D CA -0.018 53.820 54.000 -0.270 0.000 0.835 37 D CB 0.613 41.323 40.800 -0.150 0.000 1.078 37 D HN 0.212 nan 8.370 nan 0.000 0.495 38 F N 2.877 122.822 119.950 -0.007 0.000 2.329 38 F HA 0.219 4.746 4.527 -0.000 0.000 0.362 38 F C 0.608 176.431 175.800 0.038 0.000 1.113 38 F CA -1.079 56.929 58.000 0.013 0.000 1.212 38 F CB 0.287 39.305 39.000 0.029 0.000 1.509 38 F HN 0.167 nan 8.300 nan 0.000 0.546 39 N N 2.629 121.420 118.700 0.151 0.000 2.501 39 N HA 0.232 4.972 4.740 -0.000 0.000 0.245 39 N C -0.869 174.749 175.510 0.179 0.000 0.974 39 N CA -0.214 52.911 53.050 0.125 0.000 0.941 39 N CB 1.367 39.882 38.487 0.048 0.000 1.122 39 N HN 0.668 nan 8.380 nan 0.000 0.507 40 H N 2.429 121.544 119.070 0.076 0.000 4.528 40 H HA 0.656 5.212 4.556 -0.000 0.000 0.354 40 H C -1.059 174.287 175.328 0.030 0.000 1.295 40 H CA -0.589 55.488 56.048 0.048 0.000 0.752 40 H CB 1.140 30.942 29.762 0.066 0.000 1.173 40 H HN 0.468 nan 8.280 nan 0.000 0.650 41 I N 1.048 121.707 120.570 0.149 0.000 2.649 41 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 41 I C -0.959 175.258 176.117 0.167 0.000 1.222 41 I CA -0.442 60.873 61.300 0.025 0.000 1.046 41 I CB 1.306 39.172 38.000 -0.224 0.000 1.272 41 I HN 0.837 nan 8.210 nan 0.000 0.425 42 N N 3.328 122.138 118.700 0.184 0.000 2.708 42 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 42 N C -0.484 175.214 175.510 0.313 0.000 1.123 42 N CA 1.076 54.346 53.050 0.366 0.000 0.739 42 N CB -1.043 37.714 38.487 0.449 0.000 1.113 42 N HN 0.327 nan 8.380 nan 0.000 0.561 43 V N 0.976 121.010 119.914 0.201 0.000 2.348 43 V HA 0.152 4.272 4.120 -0.000 0.000 0.270 43 V C 0.246 176.368 176.094 0.046 0.000 1.037 43 V CA -0.479 61.878 62.300 0.096 0.000 0.872 43 V CB 0.820 32.687 31.823 0.072 0.000 1.002 43 V HN 0.065 nan 8.190 nan 0.000 0.464 44 E N 5.964 126.147 120.200 -0.028 0.000 2.130 44 E HA 0.308 4.658 4.350 -0.000 0.000 0.284 44 E C -0.846 175.712 176.600 -0.070 0.000 1.018 44 E CA -0.548 55.825 56.400 -0.046 0.000 0.817 44 E CB 1.902 31.535 29.700 -0.111 0.000 1.078 44 E HN 0.519 nan 8.360 nan 0.000 0.396 45 L N 3.349 124.535 121.223 -0.062 0.000 2.282 45 L HA 0.339 4.679 4.340 -0.000 0.000 0.288 45 L C -0.547 176.289 176.870 -0.056 0.000 1.033 45 L CA 0.017 54.806 54.840 -0.085 0.000 0.807 45 L CB 1.169 43.145 42.059 -0.139 0.000 1.209 45 L HN 0.543 nan 8.230 nan 0.000 0.423 46 S N 5.337 121.004 115.700 -0.054 0.000 2.595 46 S HA 0.599 5.069 4.470 -0.000 0.000 0.281 46 S C -1.199 173.381 174.600 -0.033 0.000 1.117 46 S CA -0.962 57.217 58.200 -0.035 0.000 0.873 46 S CB 1.545 64.727 63.200 -0.029 0.000 1.108 46 S HN 0.694 nan 8.310 nan 0.000 0.477 47 L N 2.733 123.944 121.223 -0.021 0.000 2.264 47 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 47 L C -1.382 175.480 176.870 -0.014 0.000 1.044 47 L CA -0.713 54.117 54.840 -0.017 0.000 0.807 47 L CB 0.359 42.413 42.059 -0.009 0.000 1.192 47 L HN 0.783 nan 8.230 nan 0.000 0.425 48 L N 5.549 126.762 121.223 -0.017 0.000 2.272 48 L HA 0.686 5.026 4.340 -0.000 0.000 0.289 48 L C 0.527 177.391 176.870 -0.011 0.000 1.032 48 L CA -0.489 54.342 54.840 -0.015 0.000 0.810 48 L CB 1.298 43.346 42.059 -0.020 0.000 1.205 48 L HN 0.880 nan 8.230 nan 0.000 0.422 49 G N 2.560 111.356 108.800 -0.007 0.000 2.788 49 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 49 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 49 G C -0.023 174.875 174.900 -0.003 0.000 1.147 49 G CA -0.713 44.384 45.100 -0.005 0.000 0.755 49 G HN 0.645 nan 8.290 nan 0.000 0.634 50 K N 0.842 121.241 120.400 -0.001 0.000 2.097 50 K HA -0.005 4.315 4.320 -0.000 0.000 0.206 50 K C 2.400 179.000 176.600 -0.000 0.000 1.049 50 K CA 1.634 57.922 56.287 0.000 0.000 0.933 50 K CB -0.179 32.322 32.500 0.001 0.000 0.717 50 K HN 0.471 nan 8.250 nan 0.000 0.442 51 K N 1.602 122.001 120.400 -0.002 0.000 2.173 51 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 51 K C -0.436 176.162 176.600 -0.003 0.000 1.046 51 K CA 1.248 57.533 56.287 -0.003 0.000 0.929 51 K CB -0.127 32.371 32.500 -0.004 0.000 0.720 51 K HN 0.155 nan 8.250 nan 0.000 0.453 52 K N -0.248 120.150 120.400 -0.004 0.000 3.372 52 K HA -0.251 4.069 4.320 -0.000 0.000 0.272 52 K C 0.129 176.724 176.600 -0.007 0.000 1.037 52 K CA 0.859 57.143 56.287 -0.005 0.000 0.777 52 K CB -1.081 31.417 32.500 -0.003 0.000 1.347 52 K HN 0.263 nan 8.250 nan 0.000 0.460 53 K N 0.770 121.165 120.400 -0.008 0.000 1.965 53 K HA -0.109 4.211 4.320 -0.000 0.000 0.220 53 K C 0.631 177.223 176.600 -0.013 0.000 1.046 53 K CA 1.374 57.655 56.287 -0.010 0.000 0.974 53 K CB -0.041 32.453 32.500 -0.011 0.000 0.738 53 K HN 0.309 nan 8.250 nan 0.000 0.444 54 R N 0.774 121.265 120.500 -0.016 0.000 2.711 54 R HA 0.400 4.740 4.340 -0.000 0.000 0.284 54 R C -0.482 175.803 176.300 -0.024 0.000 0.968 54 R CA -0.677 55.411 56.100 -0.021 0.000 0.924 54 R CB 1.299 31.585 30.300 -0.024 0.000 1.162 54 R HN 0.028 nan 8.270 nan 0.000 0.465 55 L N 1.566 122.772 121.223 -0.028 0.000 2.453 55 L HA 0.443 4.783 4.340 -0.000 0.000 0.261 55 L C 0.437 177.280 176.870 -0.045 0.000 1.179 55 L CA -0.300 54.517 54.840 -0.037 0.000 0.813 55 L CB 0.361 42.395 42.059 -0.041 0.000 1.110 55 L HN 0.460 nan 8.230 nan 0.000 0.466 56 R N 0.776 121.243 120.500 -0.055 0.000 2.538 56 R HA 0.490 4.830 4.340 -0.000 0.000 0.292 56 R C -1.688 174.563 176.300 -0.081 0.000 1.008 56 R CA -0.564 55.497 56.100 -0.066 0.000 0.896 56 R CB 2.237 32.497 30.300 -0.066 0.000 1.187 56 R HN 0.411 nan 8.270 nan 0.000 0.440 57 V N 5.896 125.759 119.914 -0.086 0.000 2.383 57 V HA 0.371 4.491 4.120 -0.000 0.000 0.275 57 V C -0.951 175.080 176.094 -0.105 0.000 1.036 57 V CA 0.012 62.254 62.300 -0.096 0.000 0.889 57 V CB 1.226 32.992 31.823 -0.095 0.000 0.985 57 V HN 0.912 nan 8.190 nan 0.000 0.459 58 D N 5.646 125.964 120.400 -0.136 0.000 2.732 58 D HA 0.539 5.179 4.640 -0.000 0.000 0.229 58 D C -1.332 174.835 176.300 -0.221 0.000 1.152 58 D CA -0.868 53.020 54.000 -0.186 0.000 0.854 58 D CB 2.651 43.305 40.800 -0.245 0.000 1.590 58 D HN 0.455 nan 8.370 nan 0.000 0.468 59 K N 0.765 121.046 120.400 -0.198 0.000 2.501 59 K HA 0.244 4.564 4.320 -0.000 0.000 0.252 59 K C 0.419 176.960 176.600 -0.097 0.000 0.934 59 K CA -0.893 55.340 56.287 -0.089 0.000 0.797 59 K CB 2.334 34.910 32.500 0.126 0.000 1.270 59 K HN 0.431 nan 8.250 nan 0.000 0.431 60 W N 1.224 122.581 121.300 0.095 0.000 2.355 60 W HA -0.086 4.574 4.660 -0.000 0.000 0.309 60 W C 0.557 176.977 176.519 -0.164 0.000 1.206 60 W CA 0.404 57.679 57.345 -0.116 0.000 1.284 60 W CB -0.161 29.085 29.460 -0.357 0.000 1.145 60 W HN 0.479 nan 8.180 nan 0.000 0.502 61 W N 0.249 121.735 121.300 0.311 0.000 2.034 61 W HA 0.325 4.985 4.660 -0.000 0.000 0.357 61 W C 0.999 177.585 176.519 0.113 0.000 1.326 61 W CA 0.748 58.201 57.345 0.181 0.000 1.318 61 W CB 0.058 29.620 29.460 0.171 0.000 1.193 61 W HN -0.086 nan 8.180 nan 0.000 0.620 62 G N 1.378 110.380 108.800 0.336 0.000 4.918 62 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.220 62 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.220 62 G C -0.604 174.395 174.900 0.165 0.000 2.090 62 G CA -0.737 44.477 45.100 0.190 0.000 0.632 62 G HN 0.411 nan 8.290 nan 0.000 0.234 63 N N 0.367 119.190 118.700 0.204 0.000 2.444 63 N HA 0.128 4.868 4.740 -0.000 0.000 0.255 63 N C 1.529 177.100 175.510 0.102 0.000 1.255 63 N CA -0.500 52.637 53.050 0.145 0.000 0.933 63 N CB 0.927 39.505 38.487 0.152 0.000 1.143 63 N HN 0.065 nan 8.380 nan 0.000 0.453 64 R N 1.860 122.405 120.500 0.075 0.000 2.117 64 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 64 R C 1.600 177.930 176.300 0.051 0.000 1.143 64 R CA 1.240 57.372 56.100 0.053 0.000 0.968 64 R CB -0.501 29.825 30.300 0.043 0.000 0.863 64 R HN 0.587 nan 8.270 nan 0.000 0.444 65 K N 1.147 121.589 120.400 0.070 0.000 2.026 65 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 65 K C 2.066 178.705 176.600 0.065 0.000 1.048 65 K CA 1.369 57.706 56.287 0.084 0.000 0.929 65 K CB -0.212 32.357 32.500 0.115 0.000 0.713 65 K HN 0.197 nan 8.250 nan 0.000 0.439 66 E N 0.982 121.248 120.200 0.110 0.000 2.051 66 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 66 E C 2.127 178.710 176.600 -0.029 0.000 0.991 66 E CA 0.812 57.255 56.400 0.071 0.000 0.799 66 E CB -0.256 29.565 29.700 0.201 0.000 0.748 66 E HN 0.170 nan 8.360 nan 0.000 0.449 67 L N 0.081 121.313 121.223 0.017 0.000 2.131 67 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 67 L C 2.402 179.252 176.870 -0.034 0.000 1.092 67 L CA 0.927 55.765 54.840 -0.004 0.000 0.759 67 L CB -0.612 41.457 42.059 0.017 0.000 0.903 67 L HN 0.161 nan 8.230 nan 0.000 0.435 68 A N -0.399 122.401 122.820 -0.033 0.000 1.883 68 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 68 A C 2.454 179.995 177.584 -0.072 0.000 1.186 68 A CA 2.555 54.570 52.037 -0.036 0.000 0.624 68 A CB -0.996 17.998 19.000 -0.010 0.000 0.822 68 A HN 0.350 nan 8.150 nan 0.000 0.444 69 T N -1.347 113.104 114.554 -0.173 0.000 2.788 69 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 69 T C 1.777 176.403 174.700 -0.124 0.000 1.044 69 T CA 1.637 63.607 62.100 -0.216 0.000 1.139 69 T CB -0.430 68.054 68.868 -0.640 0.000 0.867 69 T HN 0.168 nan 8.240 nan 0.000 0.454 70 V N 2.633 122.472 119.914 -0.124 0.000 2.343 70 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 70 V C 2.680 178.736 176.094 -0.063 0.000 1.051 70 V CA 2.589 64.841 62.300 -0.078 0.000 1.036 70 V CB -0.562 31.226 31.823 -0.060 0.000 0.654 70 V HN 0.698 nan 8.190 nan 0.000 0.451 71 R N 0.641 121.108 120.500 -0.055 0.000 2.081 71 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 71 R C 2.212 178.471 176.300 -0.067 0.000 1.131 71 R CA 2.139 58.207 56.100 -0.054 0.000 0.960 71 R CB -1.631 28.643 30.300 -0.043 0.000 0.856 71 R HN 0.620 nan 8.270 nan 0.000 0.436 72 T N -0.130 114.395 114.554 -0.049 0.000 2.708 72 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 72 T C 2.025 176.736 174.700 0.018 0.000 1.037 72 T CA 1.216 63.277 62.100 -0.064 0.000 1.146 72 T CB -0.497 68.415 68.868 0.074 0.000 0.865 72 T HN 0.315 nan 8.240 nan 0.000 0.435 73 I N 0.558 121.201 120.570 0.121 0.000 2.151 73 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 73 I C 2.875 178.935 176.117 -0.095 0.000 1.080 73 I CA 1.693 63.013 61.300 0.033 0.000 1.339 73 I CB -0.605 37.283 38.000 -0.186 0.000 1.039 73 I HN 0.538 nan 8.210 nan 0.000 0.409 74 C N 0.568 119.810 119.300 -0.098 0.000 2.413 74 C HA -0.199 4.261 4.460 -0.000 0.000 0.277 74 C C 3.413 178.369 174.990 -0.057 0.000 1.228 74 C CA 1.860 60.825 59.018 -0.087 0.000 1.731 74 C CB -1.266 26.430 27.740 -0.073 0.000 2.042 74 C HN 0.784 nan 8.230 nan 0.000 0.468 75 S N -0.080 115.562 115.700 -0.095 0.000 2.370 75 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 75 S C 1.777 176.344 174.600 -0.054 0.000 1.033 75 S CA 1.875 60.010 58.200 -0.108 0.000 1.011 75 S CB -1.008 62.077 63.200 -0.193 0.000 0.852 75 S HN 0.804 nan 8.310 nan 0.000 0.457 76 H N 2.099 121.236 119.070 0.112 0.000 2.253 76 H HA -0.068 4.488 4.556 -0.000 0.000 0.296 76 H C 2.771 178.213 175.328 0.190 0.000 1.074 76 H CA 2.019 58.190 56.048 0.204 0.000 1.263 76 H CB -1.268 28.769 29.762 0.457 0.000 1.363 76 H HN 0.527 nan 8.280 nan 0.000 0.489 77 V N 0.012 120.056 119.914 0.216 0.000 2.282 77 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 77 V C 2.351 178.508 176.094 0.106 0.000 1.057 77 V CA 2.529 64.891 62.300 0.104 0.000 1.032 77 V CB -0.935 30.848 31.823 -0.068 0.000 0.645 77 V HN 0.353 nan 8.190 nan 0.000 0.447 78 Q N 0.509 120.354 119.800 0.075 0.000 2.077 78 Q HA -0.293 4.047 4.340 -0.000 0.000 0.206 78 Q C 2.265 178.356 176.000 0.152 0.000 0.989 78 Q CA 2.526 58.377 55.803 0.080 0.000 0.853 78 Q CB -0.227 28.540 28.738 0.048 0.000 0.907 78 Q HN 0.781 nan 8.270 nan 0.000 0.418 79 N N 0.192 119.007 118.700 0.192 0.000 2.120 79 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 79 N C 1.849 177.601 175.510 0.403 0.000 1.024 79 N CA 1.708 54.952 53.050 0.324 0.000 0.852 79 N CB -0.396 38.182 38.487 0.151 0.000 1.003 79 N HN 0.364 nan 8.380 nan 0.000 0.424 80 M N 0.459 120.224 119.600 0.275 0.000 2.073 80 M HA -0.174 4.306 4.480 -0.000 0.000 0.258 80 M C 2.046 178.465 176.300 0.198 0.000 1.070 80 M CA 1.501 56.948 55.300 0.244 0.000 1.103 80 M CB -0.625 32.098 32.600 0.204 0.000 1.321 80 M HN 0.070 nan 8.290 nan 0.000 0.405 81 I N 0.158 120.815 120.570 0.145 0.000 2.091 81 I HA -0.370 3.800 4.170 -0.000 0.000 0.239 81 I C 2.645 178.795 176.117 0.055 0.000 1.061 81 I CA 1.733 63.084 61.300 0.084 0.000 1.317 81 I CB -0.632 37.404 38.000 0.059 0.000 1.031 81 I HN 0.326 nan 8.210 nan 0.000 0.401 82 K N 1.000 121.441 120.400 0.069 0.000 2.020 82 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 82 K C 2.137 178.556 176.600 -0.302 0.000 1.050 82 K CA 1.924 58.164 56.287 -0.078 0.000 0.929 82 K CB -0.528 31.963 32.500 -0.015 0.000 0.714 82 K HN 0.413 nan 8.250 nan 0.000 0.443 83 G N 0.493 109.122 108.800 -0.284 0.000 2.421 83 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 83 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 83 G C 1.520 176.370 174.900 -0.082 0.000 1.171 83 G CA 0.978 45.878 45.100 -0.334 0.000 0.775 83 G HN 0.223 nan 8.290 nan 0.000 0.543 84 V N 0.438 120.369 119.914 0.027 0.000 2.363 84 V HA -0.232 3.888 4.120 -0.000 0.000 0.254 84 V C 2.913 178.998 176.094 -0.017 0.000 1.074 84 V CA 2.585 64.900 62.300 0.024 0.000 1.069 84 V CB -0.537 31.314 31.823 0.048 0.000 0.659 84 V HN 0.572 nan 8.190 nan 0.000 0.455 85 T N -1.746 112.779 114.554 -0.049 0.000 2.990 85 T HA 0.095 4.445 4.350 -0.000 0.000 0.237 85 T C 1.708 176.352 174.700 -0.093 0.000 1.009 85 T CA 0.625 62.691 62.100 -0.058 0.000 1.195 85 T CB -0.103 68.737 68.868 -0.048 0.000 0.885 85 T HN 0.283 nan 8.240 nan 0.000 0.424 86 L N 0.975 122.108 121.223 -0.151 0.000 2.109 86 L HA 0.269 4.609 4.340 -0.000 0.000 0.207 86 L C 1.635 178.378 176.870 -0.211 0.000 1.086 86 L CA 0.651 55.383 54.840 -0.180 0.000 0.760 86 L CB -1.215 40.710 42.059 -0.223 0.000 0.910 86 L HN 0.696 nan 8.230 nan 0.000 0.437 87 G N -0.371 108.251 108.800 -0.298 0.000 2.814 87 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.677 87 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.677 87 G C -0.768 173.764 174.900 -0.613 0.000 1.429 87 G CA -0.746 44.172 45.100 -0.304 0.000 0.868 87 G HN 0.001 nan 8.290 nan 0.000 0.553 88 F N 0.671 120.650 119.950 0.048 0.000 2.421 88 F HA 0.695 5.222 4.527 -0.000 0.000 0.337 88 F C 1.252 177.084 175.800 0.053 0.000 1.105 88 F CA -0.434 57.598 58.000 0.054 0.000 1.049 88 F CB 1.859 40.946 39.000 0.144 0.000 1.139 88 F HN 0.378 nan 8.300 nan 0.000 0.479 89 R N 3.083 123.637 120.500 0.090 0.000 2.513 89 R HA 0.421 4.761 4.340 -0.000 0.000 0.301 89 R C -1.817 174.440 176.300 -0.071 0.000 0.968 89 R CA -0.998 55.147 56.100 0.074 0.000 0.872 89 R CB 1.861 32.168 30.300 0.013 0.000 1.177 89 R HN 0.535 nan 8.270 nan 0.000 0.444 90 Y N 1.406 121.764 120.300 0.097 0.000 2.341 90 Y HA 0.311 4.861 4.550 -0.000 0.000 0.337 90 Y C 0.409 176.344 175.900 0.058 0.000 1.014 90 Y CA -0.590 57.554 58.100 0.074 0.000 1.111 90 Y CB 1.603 40.101 38.460 0.063 0.000 1.194 90 Y HN 0.280 nan 8.280 nan 0.000 0.462 91 K N 3.609 124.096 120.400 0.145 0.000 2.143 91 K HA 0.685 5.005 4.320 -0.000 0.000 0.272 91 K C -1.195 175.488 176.600 0.139 0.000 1.001 91 K CA -0.397 55.960 56.287 0.117 0.000 0.915 91 K CB 0.684 33.227 32.500 0.071 0.000 1.047 91 K HN 0.747 nan 8.250 nan 0.000 0.458 92 M N 2.776 122.446 119.600 0.117 0.000 2.446 92 M HA 0.438 4.918 4.480 -0.000 0.000 0.294 92 M C -0.913 175.453 176.300 0.110 0.000 1.158 92 M CA -0.648 54.721 55.300 0.115 0.000 0.899 92 M CB 2.651 35.305 32.600 0.091 0.000 1.687 92 M HN 0.384 nan 8.290 nan 0.000 0.455 93 R N 0.783 121.364 120.500 0.135 0.000 2.439 93 R HA 0.485 4.825 4.340 -0.000 0.000 0.310 93 R C -0.962 175.445 176.300 0.180 0.000 0.955 93 R CA -0.535 55.647 56.100 0.136 0.000 0.853 93 R CB 2.282 32.654 30.300 0.119 0.000 1.171 93 R HN 0.639 nan 8.270 nan 0.000 0.449 94 S N 2.462 118.266 115.700 0.173 0.000 2.465 94 S HA 0.319 4.789 4.470 -0.000 0.000 0.279 94 S C -0.269 174.481 174.600 0.250 0.000 1.201 94 S CA -0.507 57.832 58.200 0.232 0.000 1.053 94 S CB 0.502 63.843 63.200 0.236 0.000 0.953 94 S HN 0.293 nan 8.310 nan 0.000 0.488 95 V N 6.958 127.043 119.914 0.284 0.000 2.555 95 V HA 0.612 4.732 4.120 -0.000 0.000 0.302 95 V C -1.084 175.180 176.094 0.283 0.000 1.038 95 V CA -0.757 61.639 62.300 0.160 0.000 0.887 95 V CB 1.158 33.048 31.823 0.112 0.000 0.991 95 V HN 0.848 nan 8.190 nan 0.000 0.434 96 Y N 2.055 122.440 120.300 0.142 0.000 2.433 96 Y HA 0.853 5.403 4.550 -0.000 0.000 0.337 96 Y C 0.297 176.239 175.900 0.070 0.000 1.026 96 Y CA -0.532 57.650 58.100 0.137 0.000 1.037 96 Y CB 1.347 39.903 38.460 0.159 0.000 1.245 96 Y HN 0.575 nan 8.280 nan 0.000 0.443 97 A N 2.395 125.260 122.820 0.076 0.000 1.832 97 A HA -0.046 4.274 4.320 -0.000 0.000 0.214 97 A C 1.765 179.376 177.584 0.045 0.000 1.242 97 A CA 1.877 53.907 52.037 -0.011 0.000 0.603 97 A CB -1.100 17.880 19.000 -0.033 0.000 0.902 97 A HN 1.054 nan 8.150 nan 0.000 0.455 98 H N -1.873 117.192 119.070 -0.009 0.000 2.276 98 H HA 0.196 4.752 4.556 -0.000 0.000 0.307 98 H C -0.470 174.690 175.328 -0.280 0.000 1.061 98 H CA 1.018 56.931 56.048 -0.224 0.000 1.336 98 H CB -0.066 29.452 29.762 -0.406 0.000 1.396 98 H HN 0.342 nan 8.280 nan 0.000 0.503 99 F N 1.779 121.921 119.950 0.320 0.000 2.405 99 F HA 0.300 4.827 4.527 -0.000 0.000 0.355 99 F C -2.039 173.741 175.800 -0.034 0.000 1.121 99 F CA -3.064 55.039 58.000 0.173 0.000 1.112 99 F CB 1.025 40.104 39.000 0.132 0.000 1.126 99 F HN 0.098 nan 8.300 nan 0.000 0.481 100 P HA -0.056 nan 4.420 nan 0.000 0.256 100 P C -0.165 176.834 177.300 -0.502 0.000 1.173 100 P CA 0.426 63.109 63.100 -0.695 0.000 0.768 100 P CB 0.340 31.873 31.700 -0.278 0.000 0.758 101 I N 4.102 124.212 120.570 -0.767 0.000 2.325 101 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 101 I C -0.136 175.875 176.117 -0.176 0.000 1.019 101 I CA -0.556 60.608 61.300 -0.228 0.000 1.302 101 I CB 0.437 38.451 38.000 0.024 0.000 1.401 101 I HN 0.230 nan 8.210 nan 0.000 0.485 102 N N 6.241 124.896 118.700 -0.075 0.000 2.439 102 N HA 0.303 5.043 4.740 -0.000 0.000 0.249 102 N C -0.967 174.536 175.510 -0.011 0.000 1.003 102 N CA -0.314 52.712 53.050 -0.041 0.000 0.942 102 N CB 1.937 40.402 38.487 -0.036 0.000 1.115 102 N HN 0.296 nan 8.380 nan 0.000 0.505 103 V N 3.908 123.825 119.914 0.005 0.000 2.427 103 V HA 0.669 4.789 4.120 -0.000 0.000 0.286 103 V C -0.596 175.500 176.094 0.004 0.000 1.034 103 V CA -0.333 61.971 62.300 0.007 0.000 0.893 103 V CB 1.380 33.218 31.823 0.024 0.000 0.982 103 V HN 0.368 nan 8.190 nan 0.000 0.452 104 V N 6.735 126.645 119.914 -0.006 0.000 3.232 104 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 104 V C -0.653 175.435 176.094 -0.010 0.000 1.311 104 V CA -0.807 61.491 62.300 -0.004 0.000 1.061 104 V CB 2.388 34.207 31.823 -0.006 0.000 1.085 104 V HN 0.879 nan 8.190 nan 0.000 0.447 105 I N 3.233 123.800 120.570 -0.006 0.000 2.471 105 I HA 0.257 4.427 4.170 -0.000 0.000 0.286 105 I C 0.358 176.467 176.117 -0.012 0.000 1.079 105 I CA -0.229 61.066 61.300 -0.009 0.000 1.398 105 I CB 0.816 38.814 38.000 -0.002 0.000 1.403 105 I HN 0.647 nan 8.210 nan 0.000 0.530 106 Q N 6.146 125.936 119.800 -0.018 0.000 2.247 106 Q HA -0.018 4.322 4.340 -0.000 0.000 0.288 106 Q C -0.353 175.640 176.000 -0.012 0.000 1.079 106 Q CA 0.275 56.067 55.803 -0.018 0.000 0.932 106 Q CB 0.394 29.119 28.738 -0.022 0.000 1.133 106 Q HN 0.565 nan 8.270 nan 0.000 0.377 107 E N 2.109 122.302 120.200 -0.011 0.000 2.418 107 E HA -0.078 4.272 4.350 -0.000 0.000 0.261 107 E C 0.629 177.225 176.600 -0.007 0.000 1.070 107 E CA -0.027 56.368 56.400 -0.007 0.000 0.931 107 E CB 0.221 29.917 29.700 -0.006 0.000 0.954 107 E HN 0.474 nan 8.360 nan 0.000 0.439 108 N N 0.092 118.788 118.700 -0.005 0.000 2.708 108 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 108 N C -1.201 174.306 175.510 -0.006 0.000 1.097 108 N CA 1.309 54.356 53.050 -0.005 0.000 0.710 108 N CB -0.909 37.575 38.487 -0.005 0.000 1.032 108 N HN 0.620 nan 8.380 nan 0.000 0.551 109 G N -1.665 107.130 108.800 -0.007 0.000 2.739 109 G HA2 0.421 4.381 3.960 -0.000 0.000 0.292 109 G HA3 0.421 4.381 3.960 -0.000 0.000 0.292 109 G C 0.598 175.493 174.900 -0.008 0.000 1.444 109 G CA 0.139 45.233 45.100 -0.009 0.000 1.144 109 G HN 0.465 nan 8.290 nan 0.000 0.550 110 S N 2.134 117.829 115.700 -0.008 0.000 2.547 110 S HA 0.029 4.499 4.470 -0.000 0.000 0.235 110 S C 1.066 175.658 174.600 -0.013 0.000 0.980 110 S CA 0.020 58.215 58.200 -0.008 0.000 0.941 110 S CB -0.169 63.026 63.200 -0.009 0.000 0.763 110 S HN 0.653 nan 8.310 nan 0.000 0.532 111 L N 2.775 123.988 121.223 -0.016 0.000 2.350 111 L HA 0.558 4.898 4.340 -0.000 0.000 0.275 111 L C -0.203 176.652 176.870 -0.024 0.000 1.099 111 L CA -1.011 53.816 54.840 -0.022 0.000 0.808 111 L CB 1.510 43.556 42.059 -0.022 0.000 1.149 111 L HN 0.200 nan 8.230 nan 0.000 0.442 112 V N 1.706 121.603 119.914 -0.029 0.000 2.432 112 V HA 0.523 4.643 4.120 -0.000 0.000 0.275 112 V C -0.378 175.690 176.094 -0.042 0.000 1.043 112 V CA -0.527 61.754 62.300 -0.031 0.000 0.925 112 V CB 1.069 32.873 31.823 -0.031 0.000 0.985 112 V HN 0.905 nan 8.190 nan 0.000 0.466 113 E N 5.397 125.572 120.200 -0.042 0.000 2.204 113 E HA 0.725 5.075 4.350 -0.000 0.000 0.276 113 E C -0.875 175.695 176.600 -0.050 0.000 0.974 113 E CA -0.748 55.619 56.400 -0.055 0.000 0.815 113 E CB 1.932 31.595 29.700 -0.062 0.000 1.119 113 E HN 0.721 nan 8.360 nan 0.000 0.393 114 I N 3.059 123.594 120.570 -0.059 0.000 2.418 114 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 114 I C -0.072 176.030 176.117 -0.024 0.000 1.008 114 I CA -0.990 60.288 61.300 -0.037 0.000 1.104 114 I CB 1.300 39.261 38.000 -0.064 0.000 1.264 114 I HN 0.617 nan 8.210 nan 0.000 0.438 115 R N 5.082 125.575 120.500 -0.010 0.000 2.787 115 R HA 0.488 4.828 4.340 -0.000 0.000 0.271 115 R C 0.370 176.685 176.300 0.024 0.000 0.993 115 R CA -0.707 55.384 56.100 -0.015 0.000 0.993 115 R CB 1.000 31.271 30.300 -0.049 0.000 1.155 115 R HN 0.666 nan 8.270 nan 0.000 0.486 116 N N 0.226 118.931 118.700 0.008 0.000 2.714 116 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 116 N C -1.084 174.445 175.510 0.032 0.000 1.117 116 N CA 0.463 53.507 53.050 -0.010 0.000 0.719 116 N CB -0.525 37.963 38.487 0.003 0.000 1.081 116 N HN 0.612 nan 8.380 nan 0.000 0.557 117 F N 3.034 122.962 119.950 -0.036 0.000 2.538 117 F HA 0.082 4.609 4.527 -0.000 0.000 0.382 117 F C 1.369 177.166 175.800 -0.005 0.000 1.069 117 F CA 0.080 58.088 58.000 0.014 0.000 1.138 117 F CB 0.057 39.066 39.000 0.015 0.000 1.068 117 F HN 0.173 nan 8.300 nan 0.000 0.556 118 L N 5.727 126.648 121.223 -0.502 0.000 4.001 118 L HA -0.264 4.076 4.340 -0.000 0.000 0.413 118 L C 1.347 177.792 176.870 -0.709 0.000 1.185 118 L CA 1.216 55.835 54.840 -0.369 0.000 0.963 118 L CB -2.367 39.408 42.059 -0.473 0.000 1.976 118 L HN 1.148 nan 8.230 nan 0.000 0.939 119 G N -0.660 107.591 108.800 -0.915 0.000 2.155 119 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.257 119 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.257 119 G C 0.406 175.017 174.900 -0.482 0.000 0.983 119 G CA 0.646 45.063 45.100 -1.138 0.000 0.676 119 G HN 0.581 nan 8.290 nan 0.000 0.528 120 E N -0.156 119.886 120.200 -0.264 0.000 2.415 120 E HA 0.261 4.611 4.350 -0.000 0.000 0.263 120 E C 1.355 177.918 176.600 -0.061 0.000 0.995 120 E CA 0.119 56.460 56.400 -0.100 0.000 0.915 120 E CB 0.757 30.473 29.700 0.027 0.000 0.951 120 E HN 0.196 nan 8.360 nan 0.000 0.449 121 K N 3.164 123.547 120.400 -0.029 0.000 2.057 121 K HA -0.137 4.183 4.320 -0.000 0.000 0.206 121 K C 0.046 176.649 176.600 0.004 0.000 1.050 121 K CA 1.108 57.389 56.287 -0.009 0.000 0.935 121 K CB -0.274 32.233 32.500 0.012 0.000 0.715 121 K HN 0.472 nan 8.250 nan 0.000 0.439 122 Y N 1.133 121.420 120.300 -0.022 0.000 2.442 122 Y HA 0.131 4.681 4.550 -0.000 0.000 0.330 122 Y C 0.087 175.987 175.900 0.000 0.000 1.129 122 Y CA -0.455 57.638 58.100 -0.012 0.000 1.365 122 Y CB 0.291 38.744 38.460 -0.012 0.000 1.233 122 Y HN 0.077 nan 8.280 nan 0.000 0.529 123 I N 7.720 127.856 120.570 -0.723 0.000 2.471 123 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 123 I C -0.144 175.825 176.117 -0.247 0.000 1.079 123 I CA -0.178 60.879 61.300 -0.404 0.000 1.398 123 I CB 0.041 37.804 38.000 -0.395 0.000 1.403 123 I HN 0.658 nan 8.210 nan 0.000 0.530 124 R N 7.503 127.973 120.500 -0.050 0.000 2.490 124 R HA 0.520 4.860 4.340 -0.000 0.000 0.278 124 R C -0.627 175.641 176.300 -0.053 0.000 1.069 124 R CA -0.519 55.576 56.100 -0.007 0.000 1.080 124 R CB 1.020 31.283 30.300 -0.063 0.000 1.030 124 R HN 0.656 nan 8.270 nan 0.000 0.491 125 R N -0.459 120.025 120.500 -0.028 0.000 2.643 125 R HA 0.627 4.967 4.340 -0.000 0.000 0.269 125 R C -1.846 174.433 176.300 -0.036 0.000 1.037 125 R CA -0.934 55.144 56.100 -0.037 0.000 0.894 125 R CB 1.782 32.066 30.300 -0.027 0.000 1.238 125 R HN 0.383 nan 8.270 nan 0.000 0.459 126 V N 1.988 121.875 119.914 -0.044 0.000 2.777 126 V HA 0.431 4.551 4.120 -0.000 0.000 0.306 126 V C -0.707 175.365 176.094 -0.037 0.000 1.112 126 V CA -0.966 61.308 62.300 -0.043 0.000 0.917 126 V CB 2.095 33.882 31.823 -0.061 0.000 1.018 126 V HN 0.851 nan 8.190 nan 0.000 0.426 127 R N 5.974 126.455 120.500 -0.032 0.000 2.489 127 R HA 0.336 4.676 4.340 -0.000 0.000 0.287 127 R C 0.067 176.347 176.300 -0.032 0.000 1.053 127 R CA -0.165 55.918 56.100 -0.028 0.000 1.036 127 R CB 0.479 30.764 30.300 -0.024 0.000 0.966 127 R HN 0.784 nan 8.270 nan 0.000 0.432 128 M N 3.749 123.333 119.600 -0.027 0.000 2.239 128 M HA 0.073 4.553 4.480 -0.000 0.000 0.348 128 M C 0.669 176.954 176.300 -0.025 0.000 1.239 128 M CA 0.303 55.588 55.300 -0.025 0.000 1.114 128 M CB 0.670 33.262 32.600 -0.014 0.000 1.641 128 M HN 0.503 nan 8.290 nan 0.000 0.453 129 R N 3.278 123.760 120.500 -0.030 0.000 2.861 129 R HA 0.057 4.397 4.340 -0.000 0.000 0.268 129 R C -1.683 174.609 176.300 -0.013 0.000 1.027 129 R CA -0.569 55.514 56.100 -0.028 0.000 1.163 129 R CB -0.269 30.006 30.300 -0.042 0.000 1.060 129 R HN 0.358 nan 8.270 nan 0.000 0.483 130 P HA -0.205 nan 4.420 nan 0.000 0.212 130 P C 0.780 178.086 177.300 0.010 0.000 0.886 130 P CA 1.955 65.054 63.100 -0.002 0.000 1.017 130 P CB -0.218 31.480 31.700 -0.004 0.000 0.686 131 G N -0.716 108.098 108.800 0.022 0.000 2.471 131 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.219 131 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.219 131 G C 0.393 175.316 174.900 0.039 0.000 1.125 131 G CA 0.607 45.726 45.100 0.032 0.000 0.775 131 G HN 0.444 nan 8.290 nan 0.000 0.548 132 V N -1.190 118.750 119.914 0.043 0.000 2.901 132 V HA 0.523 4.643 4.120 -0.000 0.000 0.307 132 V C 0.315 176.432 176.094 0.040 0.000 1.084 132 V CA -0.856 61.477 62.300 0.054 0.000 1.184 132 V CB 0.638 32.495 31.823 0.056 0.000 0.941 132 V HN 0.469 nan 8.190 nan 0.000 0.493 133 A N 4.318 127.166 122.820 0.047 0.000 2.271 133 A HA 0.595 4.915 4.320 -0.000 0.000 0.317 133 A C -0.064 177.545 177.584 0.042 0.000 1.245 133 A CA -0.428 51.631 52.037 0.037 0.000 0.857 133 A CB 0.519 19.541 19.000 0.036 0.000 1.175 133 A HN 1.092 nan 8.150 nan 0.000 0.512 134 C N 2.720 122.039 119.300 0.031 0.000 2.373 134 C HA 0.580 5.040 4.460 -0.000 0.000 0.354 134 C C 0.793 175.800 174.990 0.030 0.000 1.249 134 C CA -0.078 58.959 59.018 0.031 0.000 1.784 134 C CB -0.746 27.005 27.740 0.017 0.000 2.408 134 C HN 0.803 nan 8.230 nan 0.000 0.542 135 S N 1.967 117.688 115.700 0.037 0.000 2.503 135 S HA 0.575 5.045 4.470 -0.000 0.000 0.301 135 S C -0.063 174.559 174.600 0.036 0.000 1.087 135 S CA -0.661 57.558 58.200 0.032 0.000 1.042 135 S CB 1.503 64.721 63.200 0.031 0.000 1.043 135 S HN 0.762 nan 8.310 nan 0.000 0.489 136 V N 1.511 121.444 119.914 0.032 0.000 2.811 136 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 136 V C 0.648 176.762 176.094 0.034 0.000 1.063 136 V CA -0.409 61.912 62.300 0.036 0.000 1.088 136 V CB 0.506 32.349 31.823 0.032 0.000 0.982 136 V HN 0.774 nan 8.190 nan 0.000 0.485 137 S N 1.881 117.603 115.700 0.036 0.000 2.632 137 S HA 0.023 4.493 4.470 -0.000 0.000 0.254 137 S C 1.202 175.817 174.600 0.026 0.000 1.291 137 S CA 0.539 58.758 58.200 0.031 0.000 0.974 137 S CB 0.127 63.346 63.200 0.032 0.000 1.016 137 S HN 1.011 nan 8.310 nan 0.000 0.579 138 Q N 0.326 120.139 119.800 0.022 0.000 2.082 138 Q HA -0.198 4.142 4.340 -0.000 0.000 0.211 138 Q C 0.565 176.578 176.000 0.021 0.000 1.002 138 Q CA 1.593 57.407 55.803 0.019 0.000 0.868 138 Q CB -0.326 28.422 28.738 0.016 0.000 0.931 138 Q HN 0.727 nan 8.270 nan 0.000 0.414 139 A N 1.418 124.253 122.820 0.024 0.000 2.302 139 A HA 0.102 4.422 4.320 -0.000 0.000 0.295 139 A C 0.283 177.887 177.584 0.034 0.000 1.235 139 A CA -0.338 51.716 52.037 0.028 0.000 0.876 139 A CB 0.357 19.375 19.000 0.029 0.000 1.133 139 A HN 0.531 nan 8.150 nan 0.000 0.533 140 Q N 2.573 122.394 119.800 0.034 0.000 2.283 140 Q HA 0.049 4.389 4.340 -0.000 0.000 0.223 140 Q C 0.342 176.373 176.000 0.052 0.000 0.918 140 Q CA -0.039 55.788 55.803 0.039 0.000 0.952 140 Q CB 0.096 28.853 28.738 0.032 0.000 1.030 140 Q HN 0.563 nan 8.270 nan 0.000 0.452 141 K N 1.431 121.866 120.400 0.058 0.000 2.696 141 K HA -0.061 4.259 4.320 -0.000 0.000 0.169 141 K C 1.322 177.982 176.600 0.099 0.000 1.126 141 K CA 0.495 56.828 56.287 0.078 0.000 1.251 141 K CB -0.620 31.919 32.500 0.066 0.000 1.753 141 K HN 0.220 nan 8.250 nan 0.000 0.480 142 D N 1.557 122.015 120.400 0.098 0.000 2.097 142 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 142 D C -0.047 176.311 176.300 0.097 0.000 0.989 142 D CA 0.840 54.905 54.000 0.108 0.000 0.827 142 D CB 0.213 41.058 40.800 0.076 0.000 0.966 142 D HN 0.359 nan 8.370 nan 0.000 0.456 143 E N 1.174 121.419 120.200 0.075 0.000 2.289 143 E HA 0.197 4.547 4.350 -0.000 0.000 0.278 143 E C -0.308 176.332 176.600 0.066 0.000 1.032 143 E CA -0.320 56.122 56.400 0.070 0.000 0.854 143 E CB 1.492 31.227 29.700 0.058 0.000 1.046 143 E HN 0.242 nan 8.360 nan 0.000 0.409 144 L N 3.606 124.870 121.223 0.069 0.000 2.334 144 L HA 0.539 4.879 4.340 -0.000 0.000 0.276 144 L C 0.311 177.224 176.870 0.071 0.000 1.014 144 L CA -1.310 53.568 54.840 0.063 0.000 0.815 144 L CB 1.358 43.452 42.059 0.057 0.000 1.268 144 L HN 0.593 nan 8.230 nan 0.000 0.428 145 I N 1.045 121.655 120.570 0.068 0.000 2.406 145 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 145 I C -1.095 175.076 176.117 0.090 0.000 0.999 145 I CA -0.832 60.517 61.300 0.082 0.000 1.124 145 I CB 1.908 39.947 38.000 0.064 0.000 1.289 145 I HN 0.374 nan 8.210 nan 0.000 0.441 146 L N 5.818 127.119 121.223 0.130 0.000 2.275 146 L HA 0.586 4.926 4.340 -0.000 0.000 0.288 146 L C -0.427 176.550 176.870 0.178 0.000 1.046 146 L CA 0.416 55.336 54.840 0.133 0.000 0.805 146 L CB 1.178 43.310 42.059 0.121 0.000 1.193 146 L HN 0.891 nan 8.230 nan 0.000 0.426 147 E N 3.053 123.336 120.200 0.140 0.000 2.367 147 E HA 0.793 5.143 4.350 -0.000 0.000 0.273 147 E C -1.020 175.669 176.600 0.149 0.000 0.903 147 E CA -0.520 55.973 56.400 0.155 0.000 0.764 147 E CB 2.095 31.851 29.700 0.093 0.000 1.252 147 E HN 0.869 nan 8.360 nan 0.000 0.446 148 G N 1.441 110.357 108.800 0.193 0.000 2.315 148 G HA2 0.007 3.967 3.960 -0.000 0.000 0.294 148 G HA3 0.007 3.967 3.960 -0.000 0.000 0.294 148 G C -0.546 174.515 174.900 0.268 0.000 1.300 148 G CA -0.571 44.634 45.100 0.175 0.000 0.843 148 G HN 0.600 nan 8.290 nan 0.000 0.527 149 N N -0.707 118.128 118.700 0.224 0.000 2.392 149 N HA 0.049 4.789 4.740 -0.000 0.000 0.177 149 N C -0.502 175.257 175.510 0.414 0.000 1.066 149 N CA -0.019 53.185 53.050 0.256 0.000 0.895 149 N CB 0.571 39.140 38.487 0.136 0.000 0.988 149 N HN 0.387 nan 8.380 nan 0.000 0.457 150 D N 1.129 121.712 120.400 0.305 0.000 2.359 150 D HA 0.074 4.714 4.640 -0.000 0.000 0.230 150 D C 0.825 177.112 176.300 -0.021 0.000 1.118 150 D CA -0.454 53.652 54.000 0.176 0.000 0.844 150 D CB 1.097 41.942 40.800 0.075 0.000 1.059 150 D HN -0.086 nan 8.370 nan 0.000 0.493 151 I N 4.132 124.360 120.570 -0.570 0.000 2.194 151 I HA -0.236 3.934 4.170 -0.000 0.000 0.246 151 I C 1.688 177.553 176.117 -0.421 0.000 1.093 151 I CA 1.747 62.310 61.300 -1.228 0.000 1.355 151 I CB 0.013 37.226 38.000 -1.312 0.000 1.046 151 I HN 0.524 nan 8.210 nan 0.000 0.413 152 E N 0.124 120.195 120.200 -0.215 0.000 2.028 152 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 152 E C 2.278 178.807 176.600 -0.119 0.000 0.988 152 E CA 1.455 57.780 56.400 -0.125 0.000 0.799 152 E CB -0.417 29.234 29.700 -0.080 0.000 0.755 152 E HN 0.552 nan 8.360 nan 0.000 0.447 153 L N 0.973 122.143 121.223 -0.087 0.000 1.963 153 L HA -0.255 4.085 4.340 -0.000 0.000 0.220 153 L C 2.577 179.408 176.870 -0.066 0.000 1.076 153 L CA 1.531 56.337 54.840 -0.058 0.000 0.772 153 L CB -0.434 41.616 42.059 -0.015 0.000 0.892 153 L HN 0.074 nan 8.230 nan 0.000 0.435 154 V N -1.073 118.818 119.914 -0.038 0.000 2.287 154 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 154 V C 2.779 178.745 176.094 -0.214 0.000 1.053 154 V CA 2.286 64.575 62.300 -0.019 0.000 1.027 154 V CB 0.130 32.060 31.823 0.180 0.000 0.646 154 V HN 0.733 nan 8.190 nan 0.000 0.447 155 S N 1.077 116.602 115.700 -0.291 0.000 2.359 155 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 155 S C 1.832 176.201 174.600 -0.385 0.000 1.035 155 S CA 2.347 60.237 58.200 -0.518 0.000 1.018 155 S CB -0.748 62.298 63.200 -0.256 0.000 0.876 155 S HN 0.963 nan 8.310 nan 0.000 0.448 156 N N 1.104 119.671 118.700 -0.223 0.000 2.058 156 N HA -0.064 4.676 4.740 -0.000 0.000 0.191 156 N C 1.736 177.147 175.510 -0.164 0.000 1.037 156 N CA 2.159 55.110 53.050 -0.165 0.000 0.848 156 N CB -1.100 37.319 38.487 -0.113 0.000 1.021 156 N HN 0.293 nan 8.380 nan 0.000 0.422 157 S N 0.280 115.892 115.700 -0.146 0.000 2.359 157 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 157 S C 2.128 176.647 174.600 -0.136 0.000 1.035 157 S CA 1.282 59.414 58.200 -0.113 0.000 1.018 157 S CB -0.877 62.281 63.200 -0.071 0.000 0.876 157 S HN 0.678 nan 8.310 nan 0.000 0.448 158 A N 1.774 124.471 122.820 -0.205 0.000 1.873 158 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 158 A C 2.400 179.875 177.584 -0.181 0.000 1.193 158 A CA 2.061 53.974 52.037 -0.206 0.000 0.629 158 A CB -1.361 17.409 19.000 -0.383 0.000 0.826 158 A HN 0.549 nan 8.150 nan 0.000 0.447 159 A N -0.649 122.042 122.820 -0.215 0.000 1.873 159 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 159 A C 2.090 179.598 177.584 -0.127 0.000 1.193 159 A CA 1.929 53.876 52.037 -0.151 0.000 0.629 159 A CB -0.766 18.150 19.000 -0.141 0.000 0.826 159 A HN 0.441 nan 8.150 nan 0.000 0.447 160 L N -0.215 120.936 121.223 -0.121 0.000 2.042 160 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 160 L C 2.456 179.255 176.870 -0.119 0.000 1.076 160 L CA 1.743 56.519 54.840 -0.106 0.000 0.749 160 L CB -0.597 41.407 42.059 -0.092 0.000 0.893 160 L HN 0.440 nan 8.230 nan 0.000 0.432 161 I N -1.216 119.282 120.570 -0.119 0.000 2.127 161 I HA -0.382 3.788 4.170 -0.000 0.000 0.241 161 I C 2.656 178.666 176.117 -0.179 0.000 1.075 161 I CA 1.604 62.826 61.300 -0.129 0.000 1.334 161 I CB -0.441 37.501 38.000 -0.097 0.000 1.040 161 I HN 0.415 nan 8.210 nan 0.000 0.405 162 Q N 0.536 120.224 119.800 -0.186 0.000 2.061 162 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 162 Q C 2.336 178.189 176.000 -0.245 0.000 0.984 162 Q CA 1.600 57.243 55.803 -0.267 0.000 0.846 162 Q CB 0.029 28.634 28.738 -0.222 0.000 0.902 162 Q HN 0.443 nan 8.270 nan 0.000 0.421 163 Q N -0.097 119.603 119.800 -0.167 0.000 2.135 163 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 163 Q C 2.013 177.918 176.000 -0.159 0.000 0.981 163 Q CA 1.406 57.130 55.803 -0.131 0.000 0.856 163 Q CB -0.620 28.062 28.738 -0.093 0.000 0.902 163 Q HN 0.513 nan 8.270 nan 0.000 0.425 164 A N 1.058 123.765 122.820 -0.189 0.000 1.948 164 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 164 A C 2.242 179.598 177.584 -0.380 0.000 1.177 164 A CA 2.325 54.225 52.037 -0.227 0.000 0.636 164 A CB -0.854 18.018 19.000 -0.213 0.000 0.815 164 A HN 0.556 nan 8.150 nan 0.000 0.449 165 T N -3.881 110.390 114.554 -0.472 0.000 3.100 165 T HA 0.117 4.467 4.350 -0.000 0.000 0.253 165 T C 0.903 175.469 174.700 -0.223 0.000 1.118 165 T CA 0.823 62.483 62.100 -0.734 0.000 1.058 165 T CB -0.799 67.716 68.868 -0.588 0.000 0.953 165 T HN 0.311 nan 8.240 nan 0.000 0.515 166 T N 1.992 116.480 114.554 -0.111 0.000 2.946 166 T HA 0.319 4.669 4.350 -0.000 0.000 0.312 166 T C -0.557 174.205 174.700 0.103 0.000 1.066 166 T CA -0.028 62.088 62.100 0.028 0.000 1.138 166 T CB 0.104 68.974 68.868 0.003 0.000 1.014 166 T HN 0.207 nan 8.240 nan 0.000 0.544 167 V N 7.513 127.512 119.914 0.142 0.000 2.569 167 V HA 0.334 4.454 4.120 -0.000 0.000 0.301 167 V C 1.030 177.162 176.094 0.063 0.000 1.044 167 V CA -0.929 61.440 62.300 0.116 0.000 0.874 167 V CB 1.770 33.676 31.823 0.139 0.000 1.002 167 V HN 0.957 nan 8.190 nan 0.000 0.424 168 K N 3.568 123.987 120.400 0.032 0.000 2.062 168 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 168 K C 1.093 177.690 176.600 -0.005 0.000 1.051 168 K CA 1.691 57.986 56.287 0.015 0.000 0.941 168 K CB -0.333 32.170 32.500 0.006 0.000 0.719 168 K HN 0.532 nan 8.250 nan 0.000 0.440 169 N N 1.736 120.416 118.700 -0.034 0.000 2.043 169 N HA -0.132 4.608 4.740 -0.000 0.000 0.193 169 N C 0.770 176.237 175.510 -0.072 0.000 1.037 169 N CA 1.759 54.770 53.050 -0.065 0.000 0.851 169 N CB -0.184 38.237 38.487 -0.110 0.000 1.027 169 N HN 0.506 nan 8.380 nan 0.000 0.422 170 K N 0.318 120.653 120.400 -0.108 0.000 2.352 170 K HA 0.246 4.566 4.320 -0.000 0.000 0.240 170 K C -0.895 175.725 176.600 0.035 0.000 1.017 170 K CA -0.722 55.514 56.287 -0.085 0.000 0.851 170 K CB 0.940 33.259 32.500 -0.302 0.000 1.261 170 K HN -0.195 nan 8.250 nan 0.000 0.451 171 D N 1.707 122.177 120.400 0.118 0.000 2.520 171 D HA -0.045 4.595 4.640 -0.000 0.000 0.243 171 D C 1.436 177.874 176.300 0.230 0.000 1.160 171 D CA -0.089 54.003 54.000 0.154 0.000 0.877 171 D CB 0.372 41.260 40.800 0.146 0.000 1.150 171 D HN 0.595 nan 8.370 nan 0.000 0.494 172 I N 2.370 123.043 120.570 0.173 0.000 2.264 172 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 172 I C 2.019 178.235 176.117 0.164 0.000 1.111 172 I CA 0.790 62.206 61.300 0.192 0.000 1.382 172 I CB -0.155 37.936 38.000 0.151 0.000 1.060 172 I HN 0.214 nan 8.210 nan 0.000 0.418 173 R N 1.185 121.752 120.500 0.112 0.000 2.091 173 R HA -0.186 4.154 4.340 -0.000 0.000 0.238 173 R C 2.354 178.674 176.300 0.033 0.000 1.136 173 R CA 1.871 58.006 56.100 0.058 0.000 0.959 173 R CB -0.440 29.885 30.300 0.041 0.000 0.856 173 R HN 0.339 nan 8.270 nan 0.000 0.437 174 K N 0.615 121.051 120.400 0.060 0.000 2.025 174 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 174 K C 0.013 176.464 176.600 -0.249 0.000 1.049 174 K CA 1.220 57.457 56.287 -0.084 0.000 0.933 174 K CB 0.022 32.498 32.500 -0.039 0.000 0.714 174 K HN -0.065 nan 8.250 nan 0.000 0.438 175 F N 1.471 121.450 119.950 0.050 0.000 2.329 175 F HA 0.239 4.766 4.527 -0.000 0.000 0.362 175 F C 0.438 176.301 175.800 0.106 0.000 1.113 175 F CA -0.616 57.423 58.000 0.066 0.000 1.212 175 F CB 0.661 39.693 39.000 0.054 0.000 1.509 175 F HN -0.112 nan 8.300 nan 0.000 0.546 176 L N 0.158 121.482 121.223 0.169 0.000 2.313 176 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 176 L C 0.529 177.596 176.870 0.327 0.000 1.119 176 L CA 0.619 55.561 54.840 0.171 0.000 0.809 176 L CB -0.813 41.272 42.059 0.045 0.000 0.933 176 L HN 0.273 nan 8.230 nan 0.000 0.449 177 D N 0.821 121.417 120.400 0.326 0.000 2.583 177 D HA 0.393 5.033 4.640 -0.000 0.000 0.232 177 D C 0.687 177.384 176.300 0.662 0.000 1.128 177 D CA 1.371 55.617 54.000 0.409 0.000 0.859 177 D CB 0.355 41.301 40.800 0.242 0.000 1.169 177 D HN 0.305 nan 8.370 nan 0.000 0.481 178 G N 0.401 109.590 108.800 0.650 0.000 2.320 178 G HA2 0.316 4.276 3.960 -0.000 0.000 0.297 178 G HA3 0.316 4.276 3.960 -0.000 0.000 0.297 178 G C -1.769 173.267 174.900 0.227 0.000 1.344 178 G CA -1.023 44.322 45.100 0.408 0.000 0.851 178 G HN 0.434 nan 8.290 nan 0.000 0.567 179 I N 0.278 120.778 120.570 -0.117 0.000 2.354 179 I HA 0.789 4.959 4.170 -0.000 0.000 0.292 179 I C -1.338 174.548 176.117 -0.385 0.000 0.989 179 I CA -1.176 60.075 61.300 -0.081 0.000 1.188 179 I CB 0.841 38.808 38.000 -0.054 0.000 1.342 179 I HN 0.451 nan 8.210 nan 0.000 0.457 180 Y N 5.315 125.657 120.300 0.070 0.000 2.429 180 Y HA 0.495 5.045 4.550 -0.000 0.000 0.342 180 Y C -0.059 175.880 175.900 0.065 0.000 1.004 180 Y CA -1.064 57.072 58.100 0.061 0.000 1.075 180 Y CB 1.695 40.194 38.460 0.064 0.000 1.214 180 Y HN 0.191 nan 8.280 nan 0.000 0.455 181 V N 3.335 123.350 119.914 0.170 0.000 2.420 181 V HA -0.070 4.050 4.120 -0.000 0.000 0.274 181 V C 0.679 176.882 176.094 0.183 0.000 1.003 181 V CA 0.733 63.136 62.300 0.172 0.000 1.092 181 V CB -0.104 31.823 31.823 0.172 0.000 1.002 181 V HN 1.010 nan 8.190 nan 0.000 0.473 182 S N 3.572 119.366 115.700 0.158 0.000 2.338 182 S HA -0.060 4.410 4.470 -0.000 0.000 0.218 182 S C 0.761 175.419 174.600 0.097 0.000 1.032 182 S CA 0.935 59.206 58.200 0.118 0.000 0.999 182 S CB 0.066 63.325 63.200 0.098 0.000 0.905 182 S HN 0.817 nan 8.310 nan 0.000 0.439 183 E N 0.614 120.872 120.200 0.096 0.000 2.248 183 E HA 0.451 4.801 4.350 -0.000 0.000 0.267 183 E C -0.942 175.680 176.600 0.036 0.000 0.877 183 E CA -0.423 56.008 56.400 0.052 0.000 0.759 183 E CB 1.158 30.867 29.700 0.015 0.000 1.182 183 E HN 0.095 nan 8.360 nan 0.000 0.418 184 K N 0.000 120.394 120.400 -0.009 0.000 2.780 184 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 184 K CA 0.000 56.191 56.287 -0.159 0.000 0.838 184 K CB 0.000 32.519 32.500 0.031 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543