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 1kou_1_A DATA FIRST_RESID 4 DATA SEQUENCE VAFGSEDIEN TLAKMDDGQL DGLAFGAIQL DGDGNILQYN AAEGDITGRD DATA SEQUENCE PKQVIGKNFF KDVAPCTDSP EFYGKFKEGV ASGNLNTMFE YTFDYQMTPT DATA SEQUENCE KVKVHMKKAL XXDSYWVFVK RV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.180 176.094 0.143 0.000 1.182 4 V CA 0.000 62.323 62.300 0.038 0.000 1.235 4 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 5 A N 3.801 126.657 122.820 0.061 0.000 2.312 5 A HA 0.821 5.144 4.320 0.005 0.000 0.326 5 A C -0.639 176.855 177.584 -0.151 0.000 1.172 5 A CA -0.440 51.634 52.037 0.062 0.000 0.821 5 A CB 0.721 19.728 19.000 0.010 0.000 1.166 5 A HN 1.366 nan 8.150 nan 0.000 0.493 6 F N 2.307 121.985 119.950 -0.453 0.000 2.623 6 F HA 0.333 4.866 4.527 0.010 0.000 0.386 6 F C 1.453 176.968 175.800 -0.475 0.000 1.068 6 F CA 1.824 59.310 58.000 -0.856 0.000 1.265 6 F CB 0.341 38.970 39.000 -0.618 0.000 1.026 6 F HN 1.289 nan 8.300 nan 0.000 0.568 7 G N 3.062 111.291 108.800 -0.952 0.000 2.159 7 G HA2 -0.279 3.684 3.960 0.005 0.000 0.256 7 G HA3 -0.279 3.684 3.960 0.005 0.000 0.256 7 G C 0.323 174.997 174.900 -0.377 0.000 0.977 7 G CA 0.174 44.857 45.100 -0.695 0.000 0.652 7 G HN 0.856 nan 8.290 nan 0.000 0.531 8 S N 0.018 115.536 115.700 -0.305 0.000 2.568 8 S HA 0.307 4.780 4.470 0.005 0.000 0.282 8 S C 1.354 175.882 174.600 -0.121 0.000 1.338 8 S CA 0.445 58.538 58.200 -0.178 0.000 1.045 8 S CB 1.469 64.575 63.200 -0.156 0.000 0.873 8 S HN 0.462 nan 8.310 nan 0.000 0.516 9 E N 1.876 122.029 120.200 -0.079 0.000 2.204 9 E HA -0.154 4.199 4.350 0.005 0.000 0.195 9 E C 0.612 177.202 176.600 -0.018 0.000 0.990 9 E CA 1.433 57.809 56.400 -0.040 0.000 0.821 9 E CB -0.011 29.669 29.700 -0.033 0.000 0.750 9 E HN 0.713 nan 8.360 nan 0.000 0.477 10 D N -1.001 119.378 120.400 -0.036 0.000 2.696 10 D HA 0.004 4.647 4.640 0.005 0.000 0.269 10 D C 1.348 177.619 176.300 -0.048 0.000 1.319 10 D CA -0.382 53.604 54.000 -0.023 0.000 0.826 10 D CB -0.773 40.017 40.800 -0.017 0.000 1.086 10 D HN 0.195 nan 8.370 nan 0.000 0.481 11 I N 1.870 122.385 120.570 -0.092 0.000 2.300 11 I HA -0.304 3.870 4.170 0.005 0.000 0.252 11 I C 2.219 178.241 176.117 -0.159 0.000 1.119 11 I CA 1.700 62.890 61.300 -0.183 0.000 1.384 11 I CB 0.028 37.809 38.000 -0.364 0.000 1.062 11 I HN 0.140 nan 8.210 nan 0.000 0.426 12 E N 0.206 120.372 120.200 -0.058 0.000 2.204 12 E HA -0.273 4.081 4.350 0.005 0.000 0.194 12 E C 1.707 178.335 176.600 0.045 0.000 0.989 12 E CA 1.358 57.770 56.400 0.019 0.000 0.824 12 E CB -1.146 28.644 29.700 0.150 0.000 0.756 12 E HN 0.683 nan 8.360 nan 0.000 0.477 13 N N 1.237 119.947 118.700 0.015 0.000 2.106 13 N HA -0.108 4.635 4.740 0.005 0.000 0.188 13 N C 1.501 177.015 175.510 0.006 0.000 1.029 13 N CA 2.113 55.175 53.050 0.021 0.000 0.848 13 N CB -0.196 38.296 38.487 0.010 0.000 1.007 13 N HN 0.134 nan 8.380 nan 0.000 0.423 14 T N 1.557 116.094 114.554 -0.029 0.000 2.708 14 T HA -0.082 4.271 4.350 0.005 0.000 0.266 14 T C 1.912 176.589 174.700 -0.040 0.000 1.037 14 T CA 0.891 62.967 62.100 -0.040 0.000 1.146 14 T CB -0.166 68.663 68.868 -0.064 0.000 0.865 14 T HN 0.083 nan 8.240 nan 0.000 0.435 15 L N 0.955 122.126 121.223 -0.087 0.000 2.291 15 L HA 0.218 4.562 4.340 0.005 0.000 0.214 15 L C 2.667 179.596 176.870 0.099 0.000 1.120 15 L CA 0.799 55.580 54.840 -0.099 0.000 0.799 15 L CB -0.939 40.850 42.059 -0.448 0.000 0.925 15 L HN 0.218 nan 8.230 nan 0.000 0.446 16 A N -0.603 122.301 122.820 0.140 0.000 2.024 16 A HA -0.215 4.108 4.320 0.005 0.000 0.220 16 A C 2.203 179.854 177.584 0.112 0.000 1.164 16 A CA 1.517 53.659 52.037 0.175 0.000 0.643 16 A CB -0.390 18.690 19.000 0.134 0.000 0.806 16 A HN 0.423 nan 8.150 nan 0.000 0.451 17 K N -1.230 119.212 120.400 0.069 0.000 2.426 17 K HA 0.227 4.551 4.320 0.005 0.000 0.193 17 K C 0.118 176.746 176.600 0.047 0.000 1.028 17 K CA 0.048 56.364 56.287 0.047 0.000 1.047 17 K CB 0.103 32.618 32.500 0.025 0.000 0.821 17 K HN 0.482 nan 8.250 nan 0.000 0.513 18 M N 2.078 121.716 119.600 0.062 0.000 2.318 18 M HA 0.060 4.543 4.480 0.005 0.000 0.347 18 M C -0.160 176.181 176.300 0.068 0.000 1.175 18 M CA -0.701 54.629 55.300 0.050 0.000 1.075 18 M CB 1.196 33.816 32.600 0.033 0.000 1.614 18 M HN 0.054 nan 8.290 nan 0.000 0.456 19 D N 0.818 121.246 120.400 0.047 0.000 2.511 19 D HA 0.156 4.799 4.640 0.005 0.000 0.276 19 D C 0.143 176.476 176.300 0.054 0.000 1.220 19 D CA -0.364 53.666 54.000 0.050 0.000 1.077 19 D CB 0.383 41.203 40.800 0.034 0.000 1.126 19 D HN 0.404 nan 8.370 nan 0.000 0.583 20 D N -0.753 119.677 120.400 0.051 0.000 2.097 20 D HA -0.028 4.615 4.640 0.005 0.000 0.195 20 D C 2.147 178.469 176.300 0.038 0.000 0.989 20 D CA 1.900 55.933 54.000 0.055 0.000 0.827 20 D CB -0.806 40.023 40.800 0.049 0.000 0.966 20 D HN 0.637 nan 8.370 nan 0.000 0.456 21 G N 0.452 109.267 108.800 0.026 0.000 2.440 21 G HA2 -0.304 3.659 3.960 0.005 0.000 0.218 21 G HA3 -0.304 3.659 3.960 0.005 0.000 0.218 21 G C 1.565 176.465 174.900 -0.000 0.000 1.154 21 G CA 0.671 45.778 45.100 0.013 0.000 0.767 21 G HN 0.294 nan 8.290 nan 0.000 0.552 22 Q N -0.739 119.061 119.800 0.000 0.000 2.084 22 Q HA -0.001 4.342 4.340 0.005 0.000 0.202 22 Q C 2.539 178.516 176.000 -0.038 0.000 0.978 22 Q CA 0.947 56.739 55.803 -0.019 0.000 0.844 22 Q CB -0.247 28.484 28.738 -0.010 0.000 0.898 22 Q HN 0.397 nan 8.270 nan 0.000 0.426 23 L N 1.221 122.438 121.223 -0.009 0.000 2.079 23 L HA -0.211 4.132 4.340 0.005 0.000 0.210 23 L C 1.450 178.290 176.870 -0.050 0.000 1.081 23 L CA 1.751 56.579 54.840 -0.020 0.000 0.752 23 L CB -0.283 41.818 42.059 0.071 0.000 0.896 23 L HN 0.141 nan 8.230 nan 0.000 0.433 24 D N -0.740 119.649 120.400 -0.018 0.000 2.263 24 D HA -0.106 4.538 4.640 0.005 0.000 0.208 24 D C 2.005 178.272 176.300 -0.055 0.000 0.971 24 D CA 1.239 55.226 54.000 -0.021 0.000 0.867 24 D CB -0.270 40.533 40.800 0.006 0.000 0.929 24 D HN 0.490 nan 8.370 nan 0.000 0.492 25 G N -0.070 108.689 108.800 -0.069 0.000 2.744 25 G HA2 0.038 4.001 3.960 0.005 0.000 0.211 25 G HA3 0.038 4.001 3.960 0.005 0.000 0.211 25 G C 0.763 175.579 174.900 -0.139 0.000 1.143 25 G CA -0.200 44.851 45.100 -0.082 0.000 0.788 25 G HN 0.188 nan 8.290 nan 0.000 0.534 26 L N 0.273 121.356 121.223 -0.233 0.000 2.467 26 L HA 0.260 4.603 4.340 0.005 0.000 0.270 26 L C 1.920 178.578 176.870 -0.354 0.000 1.205 26 L CA -0.314 54.266 54.840 -0.434 0.000 0.828 26 L CB 0.978 42.541 42.059 -0.828 0.000 1.101 26 L HN 0.109 nan 8.230 nan 0.000 0.479 27 A N 2.820 125.457 122.820 -0.305 0.000 2.167 27 A HA 0.083 4.406 4.320 0.005 0.000 0.214 27 A C 0.356 177.963 177.584 0.037 0.000 1.151 27 A CA 0.585 52.584 52.037 -0.064 0.000 0.735 27 A CB -0.473 18.570 19.000 0.073 0.000 0.802 27 A HN 0.582 nan 8.150 nan 0.000 0.467 28 F N -3.396 116.575 119.950 0.035 0.000 2.593 28 F HA 0.747 5.277 4.527 0.004 0.000 0.320 28 F C 0.439 176.302 175.800 0.105 0.000 1.060 28 F CA -1.512 56.536 58.000 0.080 0.000 0.940 28 F CB 0.471 39.590 39.000 0.198 0.000 1.268 28 F HN -0.019 nan 8.300 nan 0.000 0.475 29 G N 0.224 109.225 108.800 0.335 0.000 2.441 29 G HA2 0.497 4.460 3.960 0.005 0.000 0.243 29 G HA3 0.497 4.460 3.960 0.005 0.000 0.243 29 G C -1.192 173.953 174.900 0.409 0.000 1.281 29 G CA -0.116 45.121 45.100 0.228 0.000 0.854 29 G HN 1.152 nan 8.290 nan 0.000 0.560 30 A N 2.073 125.030 122.820 0.230 0.000 2.402 30 A HA 0.704 5.027 4.320 0.005 0.000 0.291 30 A C -0.589 177.103 177.584 0.180 0.000 1.051 30 A CA -0.550 51.723 52.037 0.393 0.000 0.716 30 A CB 1.062 20.319 19.000 0.429 0.000 1.223 30 A HN 0.657 nan 8.150 nan 0.000 0.425 31 I N 1.441 122.090 120.570 0.132 0.000 2.465 31 I HA 0.425 4.598 4.170 0.005 0.000 0.291 31 I C -0.134 175.965 176.117 -0.030 0.000 1.014 31 I CA -0.437 60.848 61.300 -0.024 0.000 1.093 31 I CB 2.232 40.091 38.000 -0.236 0.000 1.267 31 I HN 0.764 nan 8.210 nan 0.000 0.431 32 Q N 6.369 126.063 119.800 -0.176 0.000 2.322 32 Q HA 0.659 5.002 4.340 0.005 0.000 0.265 32 Q C -1.733 174.104 176.000 -0.271 0.000 0.985 32 Q CA -0.629 54.874 55.803 -0.500 0.000 0.849 32 Q CB 1.839 30.021 28.738 -0.927 0.000 1.274 32 Q HN 0.608 nan 8.270 nan 0.000 0.449 33 L N 2.734 123.849 121.223 -0.179 0.000 2.333 33 L HA 0.455 4.798 4.340 0.005 0.000 0.269 33 L C -0.072 176.883 176.870 0.141 0.000 1.010 33 L CA -1.148 53.690 54.840 -0.005 0.000 0.818 33 L CB 1.579 43.665 42.059 0.046 0.000 1.306 33 L HN 0.785 nan 8.230 nan 0.000 0.430 34 D N 0.648 121.149 120.400 0.168 0.000 2.447 34 D HA 0.093 4.736 4.640 0.005 0.000 0.265 34 D C 1.180 177.762 176.300 0.469 0.000 1.250 34 D CA -0.221 53.928 54.000 0.248 0.000 1.046 34 D CB 0.667 41.546 40.800 0.132 0.000 1.095 34 D HN 0.564 nan 8.370 nan 0.000 0.555 35 G N -1.295 107.748 108.800 0.405 0.000 2.534 35 G HA2 -0.162 3.801 3.960 0.005 0.000 0.217 35 G HA3 -0.162 3.801 3.960 0.005 0.000 0.217 35 G C 0.759 175.844 174.900 0.308 0.000 1.128 35 G CA 0.280 45.543 45.100 0.272 0.000 0.784 35 G HN 0.451 nan 8.290 nan 0.000 0.542 36 D N -0.126 120.451 120.400 0.294 0.000 2.339 36 D HA 0.193 4.836 4.640 0.005 0.000 0.217 36 D C 1.943 178.441 176.300 0.329 0.000 1.050 36 D CA 0.791 54.956 54.000 0.274 0.000 0.856 36 D CB 0.171 41.072 40.800 0.169 0.000 0.922 36 D HN 0.341 nan 8.370 nan 0.000 0.518 37 G N 0.951 109.972 108.800 0.369 0.000 2.141 37 G HA2 -0.251 3.712 3.960 0.005 0.000 0.242 37 G HA3 -0.251 3.712 3.960 0.005 0.000 0.242 37 G C 0.136 175.081 174.900 0.075 0.000 0.982 37 G CA -0.460 44.776 45.100 0.228 0.000 0.662 37 G HN 0.198 nan 8.290 nan 0.000 0.527 38 N N 0.300 119.054 118.700 0.089 0.000 2.530 38 N HA 0.367 5.111 4.740 0.005 0.000 0.273 38 N C 0.609 176.123 175.510 0.007 0.000 1.173 38 N CA -0.013 53.058 53.050 0.036 0.000 0.967 38 N CB 0.938 39.450 38.487 0.042 0.000 1.109 38 N HN 0.312 nan 8.380 nan 0.000 0.453 39 I N 2.864 123.429 120.570 -0.008 0.000 2.379 39 I HA 0.003 4.176 4.170 0.005 0.000 0.290 39 I C 1.509 177.619 176.117 -0.013 0.000 1.063 39 I CA -0.123 61.171 61.300 -0.011 0.000 1.351 39 I CB 0.603 38.618 38.000 0.026 0.000 1.410 39 I HN 0.365 nan 8.210 nan 0.000 0.505 40 L N 5.379 126.579 121.223 -0.038 0.000 2.221 40 L HA 0.164 4.508 4.340 0.005 0.000 0.202 40 L C 0.580 177.435 176.870 -0.024 0.000 1.074 40 L CA 0.624 55.434 54.840 -0.049 0.000 0.795 40 L CB -0.169 41.825 42.059 -0.109 0.000 0.960 40 L HN 0.620 nan 8.230 nan 0.000 0.458 41 Q N -1.326 118.467 119.800 -0.012 0.000 2.416 41 Q HA 0.460 4.803 4.340 0.005 0.000 0.281 41 Q C -1.870 174.236 176.000 0.178 0.000 1.067 41 Q CA -0.628 55.219 55.803 0.074 0.000 0.809 41 Q CB 3.119 31.902 28.738 0.075 0.000 1.418 41 Q HN -0.034 nan 8.270 nan 0.000 0.411 42 Y N 2.171 122.506 120.300 0.058 0.000 2.313 42 Y HA 0.225 4.777 4.550 0.004 0.000 0.320 42 Y C -1.264 174.688 175.900 0.085 0.000 1.171 42 Y CA -0.820 57.323 58.100 0.071 0.000 1.093 42 Y CB 1.079 39.565 38.460 0.042 0.000 1.224 42 Y HN 0.822 nan 8.280 nan 0.000 0.421 43 N N 3.175 121.905 118.700 0.050 0.000 2.447 43 N HA 0.432 5.175 4.740 0.005 0.000 0.271 43 N C 0.702 176.264 175.510 0.086 0.000 1.226 43 N CA 0.111 53.207 53.050 0.076 0.000 0.980 43 N CB 1.320 39.825 38.487 0.031 0.000 1.206 43 N HN 0.647 nan 8.380 nan 0.000 0.558 44 A N 0.220 123.082 122.820 0.070 0.000 1.933 44 A HA 0.035 4.358 4.320 0.005 0.000 0.218 44 A C 2.136 179.754 177.584 0.057 0.000 1.175 44 A CA 2.080 54.161 52.037 0.075 0.000 0.628 44 A CB -1.357 17.670 19.000 0.046 0.000 0.814 44 A HN 0.886 nan 8.150 nan 0.000 0.444 45 A N -0.394 122.436 122.820 0.016 0.000 1.972 45 A HA -0.112 4.211 4.320 0.005 0.000 0.219 45 A C 1.943 179.555 177.584 0.047 0.000 1.169 45 A CA 2.058 54.106 52.037 0.018 0.000 0.635 45 A CB -0.384 18.605 19.000 -0.018 0.000 0.810 45 A HN 0.540 nan 8.150 nan 0.000 0.446 46 E N 0.093 120.297 120.200 0.007 0.000 2.047 46 E HA -0.040 4.313 4.350 0.005 0.000 0.191 46 E C 2.030 178.703 176.600 0.121 0.000 0.987 46 E CA 1.537 57.922 56.400 -0.025 0.000 0.799 46 E CB -0.847 28.606 29.700 -0.411 0.000 0.752 46 E HN 0.375 nan 8.360 nan 0.000 0.449 47 G N 0.342 109.275 108.800 0.221 0.000 2.450 47 G HA2 -0.267 3.696 3.960 0.005 0.000 0.220 47 G HA3 -0.267 3.696 3.960 0.005 0.000 0.220 47 G C 1.158 176.156 174.900 0.164 0.000 1.130 47 G CA 1.077 46.346 45.100 0.283 0.000 0.760 47 G HN 0.255 nan 8.290 nan 0.000 0.557 48 D N 0.377 120.848 120.400 0.119 0.000 2.219 48 D HA -0.026 4.617 4.640 0.005 0.000 0.205 48 D C 2.454 178.813 176.300 0.098 0.000 0.970 48 D CA 0.375 54.429 54.000 0.089 0.000 0.851 48 D CB -0.011 40.827 40.800 0.064 0.000 0.943 48 D HN 0.408 nan 8.370 nan 0.000 0.488 49 I N 0.452 121.097 120.570 0.125 0.000 2.406 49 I HA -0.151 4.023 4.170 0.005 0.000 0.249 49 I C 2.192 178.413 176.117 0.174 0.000 1.122 49 I CA 1.362 62.750 61.300 0.147 0.000 1.431 49 I CB -0.023 38.087 38.000 0.182 0.000 1.087 49 I HN 0.046 nan 8.210 nan 0.000 0.424 50 T N -3.139 111.531 114.554 0.194 0.000 3.001 50 T HA 0.296 4.649 4.350 0.005 0.000 0.251 50 T C 1.510 176.287 174.700 0.128 0.000 1.040 50 T CA 0.429 62.644 62.100 0.193 0.000 0.985 50 T CB 0.737 69.750 68.868 0.242 0.000 1.011 50 T HN 0.424 nan 8.240 nan 0.000 0.509 51 G N 1.732 110.602 108.800 0.116 0.000 2.160 51 G HA2 -0.246 3.717 3.960 0.005 0.000 0.251 51 G HA3 -0.246 3.717 3.960 0.005 0.000 0.251 51 G C -0.067 174.863 174.900 0.049 0.000 1.008 51 G CA -0.198 44.944 45.100 0.071 0.000 0.724 51 G HN 0.653 nan 8.290 nan 0.000 0.514 52 R N 0.394 120.937 120.500 0.072 0.000 2.312 52 R HA 0.496 4.839 4.340 0.005 0.000 0.311 52 R C -0.201 176.101 176.300 0.002 0.000 1.004 52 R CA -0.802 55.299 56.100 0.002 0.000 0.902 52 R CB 0.919 31.183 30.300 -0.060 0.000 1.073 52 R HN 0.228 nan 8.270 nan 0.000 0.457 53 D N 3.965 124.336 120.400 -0.048 0.000 2.339 53 D HA 0.102 4.745 4.640 0.005 0.000 0.256 53 D C -1.627 174.623 176.300 -0.084 0.000 1.214 53 D CA -2.144 51.838 54.000 -0.030 0.000 0.877 53 D CB 1.354 42.133 40.800 -0.034 0.000 1.111 53 D HN 0.213 nan 8.370 nan 0.000 0.478 54 P HA -0.123 nan 4.420 nan 0.000 0.218 54 P C 0.832 178.115 177.300 -0.028 0.000 1.148 54 P CA 1.316 64.434 63.100 0.030 0.000 0.822 54 P CB 0.257 32.090 31.700 0.223 0.000 0.784 55 K N -0.724 119.668 120.400 -0.013 0.000 2.148 55 K HA -0.084 4.240 4.320 0.005 0.000 0.204 55 K C 1.830 178.401 176.600 -0.049 0.000 1.050 55 K CA 0.911 57.188 56.287 -0.017 0.000 0.942 55 K CB -0.162 32.335 32.500 -0.005 0.000 0.724 55 K HN 0.181 nan 8.250 nan 0.000 0.446 56 Q N 0.123 119.875 119.800 -0.079 0.000 2.356 56 Q HA 0.001 4.344 4.340 0.005 0.000 0.205 56 Q C 1.982 177.908 176.000 -0.123 0.000 0.901 56 Q CA 0.578 56.330 55.803 -0.085 0.000 0.938 56 Q CB 0.659 29.356 28.738 -0.068 0.000 1.081 56 Q HN 0.292 nan 8.270 nan 0.000 0.517 57 V N -2.543 117.248 119.914 -0.204 0.000 3.235 57 V HA 0.085 4.208 4.120 0.005 0.000 0.259 57 V C 1.047 177.048 176.094 -0.155 0.000 1.133 57 V CA -0.057 62.096 62.300 -0.246 0.000 1.128 57 V CB -0.259 31.264 31.823 -0.499 0.000 0.757 57 V HN -0.014 nan 8.190 nan 0.000 0.469 58 I N 2.798 123.306 120.570 -0.104 0.000 2.741 58 I HA 0.381 4.554 4.170 0.005 0.000 0.288 58 I C 1.621 177.714 176.117 -0.039 0.000 1.192 58 I CA 1.664 62.937 61.300 -0.044 0.000 1.426 58 I CB -0.451 37.539 38.000 -0.017 0.000 1.367 58 I HN 0.546 nan 8.210 nan 0.000 0.563 59 G N 5.861 114.645 108.800 -0.027 0.000 2.234 59 G HA2 -0.229 3.734 3.960 0.005 0.000 0.235 59 G HA3 -0.229 3.734 3.960 0.005 0.000 0.235 59 G C 0.558 175.443 174.900 -0.025 0.000 0.997 59 G CA -0.312 44.775 45.100 -0.021 0.000 0.623 59 G HN 0.540 nan 8.290 nan 0.000 0.514 60 K N 0.618 120.994 120.400 -0.040 0.000 2.138 60 K HA 0.294 4.617 4.320 0.005 0.000 0.251 60 K C -0.004 176.572 176.600 -0.039 0.000 1.015 60 K CA -0.546 55.712 56.287 -0.048 0.000 0.917 60 K CB 0.457 32.912 32.500 -0.074 0.000 1.021 60 K HN 0.175 nan 8.250 nan 0.000 0.485 61 N N 1.925 120.593 118.700 -0.054 0.000 2.414 61 N HA 0.004 4.747 4.740 0.005 0.000 0.256 61 N C 0.343 175.775 175.510 -0.130 0.000 1.029 61 N CA -0.028 52.988 53.050 -0.056 0.000 0.948 61 N CB 0.464 38.926 38.487 -0.041 0.000 1.102 61 N HN 0.474 nan 8.380 nan 0.000 0.496 62 F N 4.582 124.320 119.950 -0.354 0.000 2.102 62 F HA -0.118 4.411 4.527 0.003 0.000 0.298 62 F C 1.096 176.488 175.800 -0.680 0.000 1.105 62 F CA 1.647 59.300 58.000 -0.578 0.000 1.239 62 F CB -0.084 38.416 39.000 -0.833 0.000 0.991 62 F HN 0.505 nan 8.300 nan 0.000 0.474 63 F N 0.293 119.993 119.950 -0.417 0.000 2.367 63 F HA 0.026 4.554 4.527 0.002 0.000 0.298 63 F C 2.389 177.865 175.800 -0.542 0.000 1.094 63 F CA 1.200 58.804 58.000 -0.660 0.000 1.409 63 F CB -0.736 37.620 39.000 -1.073 0.000 1.064 63 F HN -0.090 nan 8.300 nan 0.000 0.528 64 K N -0.166 120.090 120.400 -0.240 0.000 2.128 64 K HA -0.070 4.254 4.320 0.005 0.000 0.202 64 K C 1.038 177.501 176.600 -0.229 0.000 1.050 64 K CA 1.514 57.684 56.287 -0.194 0.000 0.966 64 K CB 0.116 32.550 32.500 -0.110 0.000 0.759 64 K HN 0.093 nan 8.250 nan 0.000 0.454 65 D N -0.602 119.653 120.400 -0.241 0.000 2.766 65 D HA -0.005 4.638 4.640 0.005 0.000 0.284 65 D C 1.922 178.084 176.300 -0.230 0.000 1.050 65 D CA 0.510 54.393 54.000 -0.194 0.000 0.945 65 D CB 0.275 41.002 40.800 -0.121 0.000 1.272 65 D HN -0.020 nan 8.370 nan 0.000 0.482 66 V N 1.197 120.925 119.914 -0.310 0.000 2.346 66 V HA 0.087 4.210 4.120 0.005 0.000 0.244 66 V C 1.313 177.161 176.094 -0.410 0.000 1.037 66 V CA 1.468 63.589 62.300 -0.299 0.000 1.029 66 V CB -0.162 31.489 31.823 -0.287 0.000 0.663 66 V HN 0.196 nan 8.190 nan 0.000 0.454 67 A N 0.235 122.597 122.820 -0.762 0.000 3.248 67 A HA 0.497 4.820 4.320 0.005 0.000 0.315 67 A C -1.364 175.791 177.584 -0.714 0.000 0.974 67 A CA -0.828 50.670 52.037 -0.897 0.000 0.939 67 A CB 0.198 18.147 19.000 -1.751 0.000 1.061 67 A HN 0.336 nan 8.150 nan 0.000 0.481 68 P HA -0.155 nan 4.420 nan 0.000 0.220 68 P C 1.702 178.836 177.300 -0.277 0.000 1.148 68 P CA 1.660 64.481 63.100 -0.466 0.000 0.803 68 P CB -0.387 30.948 31.700 -0.608 0.000 0.782 69 C N -1.119 118.057 119.300 -0.206 0.000 2.422 69 C HA 0.006 4.469 4.460 0.005 0.000 0.286 69 C C 2.516 177.614 174.990 0.179 0.000 1.412 69 C CA 1.190 60.227 59.018 0.032 0.000 1.786 69 C CB -2.464 25.367 27.740 0.152 0.000 1.835 69 C HN 0.346 nan 8.230 nan 0.000 0.533 70 T N -3.200 111.304 114.554 -0.082 0.000 3.107 70 T HA 0.037 4.390 4.350 0.005 0.000 0.249 70 T C 0.366 175.076 174.700 0.016 0.000 1.096 70 T CA 0.708 62.680 62.100 -0.213 0.000 1.012 70 T CB -0.547 67.721 68.868 -1.000 0.000 0.977 70 T HN 0.500 nan 8.240 nan 0.000 0.527 71 D N 3.026 123.439 120.400 0.022 0.000 2.508 71 D HA 0.310 4.953 4.640 0.005 0.000 0.224 71 D C -0.284 176.122 176.300 0.175 0.000 1.171 71 D CA -0.075 53.977 54.000 0.087 0.000 1.006 71 D CB -0.258 40.517 40.800 -0.041 0.000 1.073 71 D HN 0.567 nan 8.370 nan 0.000 0.513 72 S N 1.824 117.671 115.700 0.245 0.000 2.588 72 S HA 0.505 4.978 4.470 0.005 0.000 0.269 72 S C -2.454 172.245 174.600 0.164 0.000 1.157 72 S CA -1.108 57.217 58.200 0.208 0.000 0.824 72 S CB 1.864 65.236 63.200 0.287 0.000 1.126 72 S HN -0.056 nan 8.310 nan 0.000 0.464 73 P HA 0.016 nan 4.420 nan 0.000 0.218 73 P C 0.735 178.053 177.300 0.030 0.000 1.149 73 P CA 1.212 64.331 63.100 0.032 0.000 0.817 73 P CB -0.006 31.702 31.700 0.013 0.000 0.785 74 E N -2.684 117.569 120.200 0.088 0.000 2.347 74 E HA -0.046 4.308 4.350 0.005 0.000 0.196 74 E C 1.222 177.729 176.600 -0.154 0.000 1.008 74 E CA 0.745 57.151 56.400 0.010 0.000 0.852 74 E CB -0.332 29.476 29.700 0.180 0.000 0.783 74 E HN 0.254 nan 8.360 nan 0.000 0.505 75 F N -1.770 118.116 119.950 -0.106 0.000 2.009 75 F HA 0.107 4.633 4.527 -0.003 0.000 0.228 75 F C 1.554 177.424 175.800 0.117 0.000 1.168 75 F CA -0.429 57.528 58.000 -0.071 0.000 1.286 75 F CB -0.844 38.077 39.000 -0.132 0.000 1.725 75 F HN -0.098 nan 8.300 nan 0.000 0.418 76 Y N 1.654 122.115 120.300 0.269 0.000 2.151 76 Y HA -0.068 4.485 4.550 0.004 0.000 0.284 76 Y C 2.279 178.116 175.900 -0.105 0.000 1.166 76 Y CA 1.877 59.816 58.100 -0.267 0.000 1.163 76 Y CB -1.081 37.075 38.460 -0.508 0.000 0.974 76 Y HN 0.227 nan 8.280 nan 0.000 0.511 77 G N -0.146 108.609 108.800 -0.074 0.000 2.418 77 G HA2 -0.265 3.698 3.960 0.005 0.000 0.217 77 G HA3 -0.265 3.698 3.960 0.005 0.000 0.217 77 G C 1.801 176.642 174.900 -0.099 0.000 1.158 77 G CA 0.943 45.940 45.100 -0.171 0.000 0.771 77 G HN 0.403 nan 8.290 nan 0.000 0.545 78 K N -0.633 119.752 120.400 -0.025 0.000 2.097 78 K HA -0.018 4.305 4.320 0.005 0.000 0.206 78 K C 2.132 178.765 176.600 0.055 0.000 1.049 78 K CA 0.949 57.227 56.287 -0.014 0.000 0.933 78 K CB -0.271 32.188 32.500 -0.067 0.000 0.717 78 K HN 0.351 nan 8.250 nan 0.000 0.442 79 F N 2.533 122.483 119.950 -0.000 0.000 2.075 79 F HA -0.204 4.326 4.527 0.006 0.000 0.297 79 F C 2.007 177.718 175.800 -0.149 0.000 1.113 79 F CA 1.557 59.561 58.000 0.006 0.000 1.218 79 F CB 0.067 39.165 39.000 0.164 0.000 0.984 79 F HN -0.201 nan 8.300 nan 0.000 0.472 80 K N 0.699 121.020 120.400 -0.133 0.000 2.097 80 K HA -0.174 4.149 4.320 0.005 0.000 0.206 80 K C 2.018 178.450 176.600 -0.280 0.000 1.049 80 K CA 1.606 57.721 56.287 -0.285 0.000 0.933 80 K CB -0.585 31.714 32.500 -0.335 0.000 0.717 80 K HN 0.503 nan 8.250 nan 0.000 0.442 81 E N -0.358 119.719 120.200 -0.205 0.000 2.077 81 E HA -0.125 4.228 4.350 0.005 0.000 0.193 81 E C 2.065 178.566 176.600 -0.165 0.000 0.989 81 E CA 1.189 57.496 56.400 -0.155 0.000 0.800 81 E CB -0.110 29.527 29.700 -0.105 0.000 0.746 81 E HN 0.416 nan 8.360 nan 0.000 0.452 82 G N 0.818 109.499 108.800 -0.199 0.000 2.403 82 G HA2 -0.179 3.784 3.960 0.005 0.000 0.216 82 G HA3 -0.179 3.784 3.960 0.005 0.000 0.216 82 G C 1.752 176.485 174.900 -0.279 0.000 1.154 82 G CA 0.459 45.447 45.100 -0.186 0.000 0.784 82 G HN 0.095 nan 8.290 nan 0.000 0.538 83 V N 1.681 121.258 119.914 -0.562 0.000 2.287 83 V HA -0.189 3.934 4.120 0.005 0.000 0.248 83 V C 3.335 179.274 176.094 -0.259 0.000 1.053 83 V CA 2.197 64.120 62.300 -0.629 0.000 1.027 83 V CB -0.908 30.355 31.823 -0.933 0.000 0.646 83 V HN 0.464 nan 8.190 nan 0.000 0.447 84 A N 0.571 123.259 122.820 -0.219 0.000 1.898 84 A HA -0.184 4.139 4.320 0.005 0.000 0.216 84 A C 2.471 180.008 177.584 -0.078 0.000 1.181 84 A CA 2.227 54.191 52.037 -0.123 0.000 0.620 84 A CB -0.685 18.244 19.000 -0.118 0.000 0.819 84 A HN 0.695 nan 8.150 nan 0.000 0.442 85 S N -2.041 113.611 115.700 -0.080 0.000 2.496 85 S HA 0.338 4.811 4.470 0.005 0.000 0.224 85 S C 1.538 176.125 174.600 -0.022 0.000 0.996 85 S CA 1.163 59.336 58.200 -0.045 0.000 0.927 85 S CB -0.311 62.864 63.200 -0.042 0.000 0.774 85 S HN 1.946 nan 8.310 nan 0.000 0.524 86 G N 1.696 110.486 108.800 -0.017 0.000 2.159 86 G HA2 -0.313 3.651 3.960 0.005 0.000 0.256 86 G HA3 -0.313 3.651 3.960 0.005 0.000 0.256 86 G C 0.139 175.064 174.900 0.040 0.000 0.977 86 G CA 0.276 45.392 45.100 0.027 0.000 0.652 86 G HN 0.679 nan 8.290 nan 0.000 0.531 87 N N -0.504 118.212 118.700 0.027 0.000 2.610 87 N HA 0.373 5.116 4.740 0.005 0.000 0.307 87 N C 0.174 175.712 175.510 0.047 0.000 1.813 87 N CA -0.742 52.331 53.050 0.039 0.000 0.901 87 N CB 0.115 38.618 38.487 0.025 0.000 1.354 87 N HN 0.252 nan 8.380 nan 0.000 0.491 88 L N 2.069 123.329 121.223 0.061 0.000 2.500 88 L HA 0.289 4.632 4.340 0.005 0.000 0.272 88 L C -0.643 176.289 176.870 0.104 0.000 1.149 88 L CA 0.534 55.414 54.840 0.066 0.000 0.897 88 L CB 0.121 42.221 42.059 0.068 0.000 1.178 88 L HN 0.315 nan 8.230 nan 0.000 0.473 89 N N 2.708 121.478 118.700 0.117 0.000 3.112 89 N HA 0.244 4.987 4.740 0.005 0.000 0.231 89 N C -1.554 174.073 175.510 0.195 0.000 1.385 89 N CA -0.163 52.988 53.050 0.168 0.000 0.790 89 N CB 0.837 39.414 38.487 0.149 0.000 1.563 89 N HN 0.602 nan 8.380 nan 0.000 0.613 90 T N 2.191 116.904 114.554 0.264 0.000 2.923 90 T HA 0.631 4.984 4.350 0.005 0.000 0.311 90 T C -1.469 173.417 174.700 0.309 0.000 1.183 90 T CA -0.393 61.858 62.100 0.252 0.000 1.020 90 T CB 0.957 69.965 68.868 0.232 0.000 1.165 90 T HN 0.364 nan 8.240 nan 0.000 0.482 91 M N 4.668 124.405 119.600 0.228 0.000 2.393 91 M HA 0.771 5.254 4.480 0.005 0.000 0.299 91 M C -1.746 174.687 176.300 0.222 0.000 1.103 91 M CA -0.757 54.608 55.300 0.108 0.000 0.910 91 M CB 1.451 34.035 32.600 -0.027 0.000 1.659 91 M HN 0.714 nan 8.290 nan 0.000 0.445 92 F N -0.120 119.875 119.950 0.074 0.000 2.719 92 F HA 0.593 5.118 4.527 -0.003 0.000 0.309 92 F C -1.335 174.528 175.800 0.105 0.000 1.138 92 F CA -1.096 56.952 58.000 0.079 0.000 0.943 92 F CB 0.939 39.986 39.000 0.078 0.000 1.304 92 F HN 0.425 nan 8.300 nan 0.000 0.445 93 E N 0.869 121.240 120.200 0.285 0.000 2.319 93 E HA 0.427 4.781 4.350 0.005 0.000 0.268 93 E C -1.849 175.011 176.600 0.433 0.000 1.050 93 E CA -0.618 55.904 56.400 0.203 0.000 0.878 93 E CB 2.059 31.828 29.700 0.114 0.000 1.066 93 E HN 0.663 nan 8.360 nan 0.000 0.406 94 Y N -0.537 119.833 120.300 0.117 0.000 2.656 94 Y HA 0.207 4.774 4.550 0.028 0.000 0.334 94 Y C -0.997 174.929 175.900 0.043 0.000 1.179 94 Y CA -0.503 57.722 58.100 0.208 0.000 1.050 94 Y CB 2.360 41.081 38.460 0.434 0.000 1.308 94 Y HN 0.332 nan 8.280 nan 0.000 0.456 95 T N 4.069 118.602 114.554 -0.035 0.000 2.812 95 T HA 0.493 4.846 4.350 0.005 0.000 0.282 95 T C -1.505 173.419 174.700 0.374 0.000 0.990 95 T CA -0.390 61.743 62.100 0.055 0.000 0.960 95 T CB 0.257 69.119 68.868 -0.009 0.000 0.948 95 T HN 0.211 nan 8.240 nan 0.000 0.438 96 F N 3.976 124.068 119.950 0.235 0.000 2.404 96 F HA 0.402 4.935 4.527 0.010 0.000 0.354 96 F C 0.881 176.770 175.800 0.148 0.000 1.122 96 F CA -1.905 56.233 58.000 0.229 0.000 1.080 96 F CB 1.219 40.355 39.000 0.227 0.000 1.131 96 F HN 0.609 nan 8.300 nan 0.000 0.471 97 D N 0.765 121.352 120.400 0.312 0.000 2.615 97 D HA 0.011 4.654 4.640 0.005 0.000 0.274 97 D C -0.833 175.582 176.300 0.191 0.000 1.512 97 D CA -0.125 53.995 54.000 0.200 0.000 0.803 97 D CB -1.041 39.851 40.800 0.153 0.000 1.182 97 D HN 0.245 nan 8.370 nan 0.000 0.473 98 Y N 2.578 122.897 120.300 0.033 0.000 2.367 98 Y HA 0.330 4.879 4.550 -0.000 0.000 0.342 98 Y C 0.630 176.519 175.900 -0.019 0.000 0.979 98 Y CA -0.110 57.980 58.100 -0.016 0.000 1.161 98 Y CB 0.569 38.984 38.460 -0.074 0.000 1.155 98 Y HN 0.030 nan 8.280 nan 0.000 0.503 99 Q N 5.101 124.646 119.800 -0.425 0.000 2.453 99 Q HA -0.238 4.105 4.340 0.005 0.000 0.294 99 Q C -0.964 174.946 176.000 -0.149 0.000 1.295 99 Q CA 1.263 56.836 55.803 -0.385 0.000 0.853 99 Q CB -1.418 26.946 28.738 -0.623 0.000 1.193 99 Q HN 0.784 nan 8.270 nan 0.000 0.461 100 M N -4.452 115.117 119.600 -0.052 0.000 2.603 100 M HA 0.447 4.930 4.480 0.005 0.000 0.275 100 M C -0.593 175.731 176.300 0.039 0.000 1.226 100 M CA -1.032 54.278 55.300 0.015 0.000 0.870 100 M CB 1.493 34.136 32.600 0.070 0.000 1.716 100 M HN -0.156 nan 8.290 nan 0.000 0.482 101 T N 2.809 117.388 114.554 0.043 0.000 2.905 101 T HA 0.200 4.553 4.350 0.005 0.000 0.299 101 T C -2.447 172.299 174.700 0.076 0.000 1.024 101 T CA 0.068 62.197 62.100 0.048 0.000 1.151 101 T CB -0.430 68.463 68.868 0.041 0.000 0.987 101 T HN 0.416 nan 8.240 nan 0.000 0.535 102 P HA 0.157 nan 4.420 nan 0.000 0.263 102 P C -0.611 176.738 177.300 0.082 0.000 1.195 102 P CA 0.072 63.226 63.100 0.090 0.000 0.762 102 P CB 0.315 32.054 31.700 0.065 0.000 0.799 103 T N 4.010 118.629 114.554 0.108 0.000 2.890 103 T HA 0.267 4.620 4.350 0.005 0.000 0.295 103 T C -0.241 174.467 174.700 0.013 0.000 0.993 103 T CA -0.893 61.250 62.100 0.071 0.000 0.979 103 T CB 0.932 69.866 68.868 0.111 0.000 0.967 103 T HN 0.156 nan 8.240 nan 0.000 0.441 104 K N 2.324 122.714 120.400 -0.017 0.000 2.298 104 K HA 0.598 4.921 4.320 0.005 0.000 0.280 104 K C 0.120 176.652 176.600 -0.112 0.000 1.032 104 K CA -0.583 55.671 56.287 -0.055 0.000 0.958 104 K CB 0.857 33.337 32.500 -0.033 0.000 0.978 104 K HN 0.479 nan 8.250 nan 0.000 0.472 105 V N -1.027 118.782 119.914 -0.175 0.000 3.160 105 V HA 0.539 4.662 4.120 0.005 0.000 0.310 105 V C -1.096 174.898 176.094 -0.167 0.000 1.181 105 V CA -1.157 61.006 62.300 -0.228 0.000 1.047 105 V CB 1.943 33.506 31.823 -0.433 0.000 1.068 105 V HN 0.707 nan 8.190 nan 0.000 0.441 106 K N 1.075 121.359 120.400 -0.194 0.000 2.221 106 K HA 0.806 5.129 4.320 0.005 0.000 0.258 106 K C -1.630 174.930 176.600 -0.067 0.000 0.944 106 K CA -0.609 55.589 56.287 -0.149 0.000 0.823 106 K CB 2.086 34.470 32.500 -0.194 0.000 1.113 106 K HN 0.729 nan 8.250 nan 0.000 0.431 107 V N 3.793 123.598 119.914 -0.181 0.000 2.555 107 V HA 0.305 4.428 4.120 0.005 0.000 0.302 107 V C -0.691 175.307 176.094 -0.160 0.000 1.038 107 V CA -0.791 61.364 62.300 -0.241 0.000 0.887 107 V CB 1.501 32.781 31.823 -0.904 0.000 0.991 107 V HN 0.827 nan 8.190 nan 0.000 0.434 108 H N 5.238 124.260 119.070 -0.080 0.000 2.727 108 H HA 0.573 5.131 4.556 0.004 0.000 0.330 108 H C -1.184 174.140 175.328 -0.008 0.000 0.986 108 H CA -0.911 55.060 56.048 -0.128 0.000 1.251 108 H CB 1.324 30.854 29.762 -0.387 0.000 1.493 108 H HN 0.570 nan 8.280 nan 0.000 0.515 109 M N 4.815 124.432 119.600 0.029 0.000 2.238 109 M HA 0.272 4.755 4.480 0.005 0.000 0.350 109 M C -0.809 175.450 176.300 -0.067 0.000 1.138 109 M CA -0.377 54.919 55.300 -0.007 0.000 1.040 109 M CB 1.863 34.584 32.600 0.202 0.000 1.639 109 M HN 0.477 nan 8.290 nan 0.000 0.451 110 K N 2.273 122.627 120.400 -0.077 0.000 2.535 110 K HA 0.304 4.627 4.320 0.005 0.000 0.251 110 K C -1.139 175.565 176.600 0.173 0.000 0.942 110 K CA -0.755 55.542 56.287 0.018 0.000 0.798 110 K CB 2.163 34.619 32.500 -0.074 0.000 1.267 110 K HN 0.535 nan 8.250 nan 0.000 0.434 111 K N 2.462 122.970 120.400 0.180 0.000 2.489 111 K HA 0.163 4.486 4.320 0.005 0.000 0.278 111 K C -0.442 176.234 176.600 0.126 0.000 1.000 111 K CA 0.172 56.537 56.287 0.131 0.000 1.012 111 K CB 0.542 33.103 32.500 0.102 0.000 0.903 111 K HN 0.682 nan 8.250 nan 0.000 0.485 112 A N 4.529 127.330 122.820 -0.032 0.000 2.332 112 A HA 0.167 4.490 4.320 0.005 0.000 0.258 112 A C 0.380 177.994 177.584 0.050 0.000 1.087 112 A CA -0.595 51.514 52.037 0.121 0.000 0.802 112 A CB 0.296 19.192 19.000 -0.172 0.000 1.042 112 A HN 0.851 nan 8.150 nan 0.000 0.489 117 S N -1.114 114.124 115.700 -0.770 0.000 2.550 117 S HA 0.760 5.233 4.470 0.005 0.000 0.270 117 S C -1.917 172.002 174.600 -1.135 0.000 1.145 117 S CA -0.722 57.023 58.200 -0.758 0.000 0.852 117 S CB 1.315 64.244 63.200 -0.451 0.000 1.119 117 S HN 1.110 nan 8.310 nan 0.000 0.465 118 Y N -0.227 119.942 120.300 -0.218 0.000 2.406 118 Y HA 0.596 5.149 4.550 0.005 0.000 0.340 118 Y C -0.935 174.818 175.900 -0.246 0.000 0.975 118 Y CA -0.796 57.237 58.100 -0.112 0.000 1.056 118 Y CB 1.240 39.768 38.460 0.113 0.000 1.210 118 Y HN 0.780 nan 8.280 nan 0.000 0.448 119 W N 2.393 123.625 121.300 -0.113 0.000 2.376 119 W HA 0.692 5.354 4.660 0.003 0.000 0.322 119 W C -0.981 175.217 176.519 -0.535 0.000 1.160 119 W CA -0.843 56.210 57.345 -0.486 0.000 1.218 119 W CB 1.351 30.238 29.460 -0.954 0.000 1.205 119 W HN 0.121 nan 8.180 nan 0.000 0.559 120 V N 4.499 124.237 119.914 -0.292 0.000 2.376 120 V HA 0.366 4.489 4.120 0.005 0.000 0.287 120 V C -0.745 175.231 176.094 -0.197 0.000 1.015 120 V CA -0.949 61.221 62.300 -0.216 0.000 0.834 120 V CB 0.120 31.871 31.823 -0.120 0.000 1.001 120 V HN 0.240 nan 8.190 nan 0.000 0.428 121 F N 3.724 123.758 119.950 0.141 0.000 2.450 121 F HA 0.801 5.329 4.527 0.003 0.000 0.332 121 F C 0.104 176.125 175.800 0.368 0.000 1.093 121 F CA -1.082 57.052 58.000 0.223 0.000 1.003 121 F CB 1.982 40.952 39.000 -0.050 0.000 1.151 121 F HN 0.161 nan 8.300 nan 0.000 0.474 122 V N 2.445 122.742 119.914 0.638 0.000 2.808 122 V HA 0.575 4.698 4.120 0.005 0.000 0.308 122 V C -0.862 175.363 176.094 0.218 0.000 1.099 122 V CA -1.176 61.360 62.300 0.393 0.000 0.920 122 V CB 2.229 34.274 31.823 0.370 0.000 1.014 122 V HN 0.790 nan 8.190 nan 0.000 0.425 123 K N 3.082 123.398 120.400 -0.140 0.000 2.508 123 K HA 0.753 5.076 4.320 0.005 0.000 0.260 123 K C -0.821 175.651 176.600 -0.214 0.000 0.949 123 K CA -1.132 55.014 56.287 -0.234 0.000 0.834 123 K CB 2.484 34.669 32.500 -0.525 0.000 1.365 123 K HN 0.454 nan 8.250 nan 0.000 0.437 124 R N 0.825 121.249 120.500 -0.128 0.000 2.643 124 R HA 0.238 4.581 4.340 0.005 0.000 0.270 124 R C 0.374 176.594 176.300 -0.134 0.000 1.061 124 R CA -0.368 55.671 56.100 -0.102 0.000 1.107 124 R CB 0.746 31.017 30.300 -0.048 0.000 0.999 124 R HN 0.598 nan 8.270 nan 0.000 0.460 125 V N 0.000 119.850 119.914 -0.106 0.000 2.409 125 V HA 0.000 4.123 4.120 0.005 0.000 0.244 125 V CA 0.000 62.245 62.300 -0.092 0.000 1.235 125 V CB 0.000 31.767 31.823 -0.094 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556