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 3o3f_1_A DATA FIRST_RESID 2 DATA SEQUENCE GIDELYKKEF GIVAGVDEAG RGCLAGPVVA AAVVLEKEIE GINDSKQLSP DATA SEQUENCE AKRERLLDEI MEKAAVGIGI ASPEEIDLYN IFNATKLAMN RALENLSVKP DATA SEQUENCE SFVLVNGKGI ELSVPGTCLV KGDQKSKLIG AASIVAKVFR DRLMSEFHRM DATA SEQUENCE YPQFSFHKHK GYATKEHLNE IRKNGVLPIH RLSFEPVLEL LTDDLLREFF DATA SEQUENCE EKGLISENRF ERILNLLGAR KS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.039 3.960 0.131 0.000 0.244 2 G C 0.000 174.942 174.900 0.070 0.000 0.946 2 G CA 0.000 45.128 45.100 0.047 0.000 0.502 3 I N 2.138 122.768 120.570 0.100 0.000 2.113 3 I HA -0.209 4.040 4.170 0.131 0.000 0.242 3 I C 2.338 178.627 176.117 0.286 0.000 1.064 3 I CA 2.098 63.505 61.300 0.178 0.000 1.320 3 I CB -0.061 38.058 38.000 0.198 0.000 1.028 3 I HN 0.141 nan 8.210 nan 0.000 0.406 4 D N 0.322 120.851 120.400 0.215 0.000 2.104 4 D HA -0.195 4.523 4.640 0.131 0.000 0.194 4 D C 2.131 178.550 176.300 0.198 0.000 0.994 4 D CA 1.265 55.397 54.000 0.220 0.000 0.830 4 D CB -0.350 40.526 40.800 0.126 0.000 0.959 4 D HN 0.322 nan 8.370 nan 0.000 0.452 5 E N 0.404 120.674 120.200 0.117 0.000 2.085 5 E HA -0.114 4.315 4.350 0.131 0.000 0.194 5 E C 2.337 178.963 176.600 0.043 0.000 0.994 5 E CA 0.389 56.831 56.400 0.071 0.000 0.801 5 E CB -0.405 29.319 29.700 0.039 0.000 0.743 5 E HN 0.269 nan 8.360 nan 0.000 0.453 6 L N -0.605 120.626 121.223 0.012 0.000 2.013 6 L HA -0.243 4.176 4.340 0.131 0.000 0.212 6 L C 2.204 178.998 176.870 -0.127 0.000 1.073 6 L CA 1.513 56.294 54.840 -0.099 0.000 0.753 6 L CB -0.616 41.334 42.059 -0.182 0.000 0.890 6 L HN 0.197 nan 8.230 nan 0.000 0.432 7 Y N 0.084 120.402 120.300 0.029 0.000 2.242 7 Y HA -0.170 4.459 4.550 0.132 0.000 0.291 7 Y C 2.578 178.520 175.900 0.070 0.000 1.137 7 Y CA 1.138 59.279 58.100 0.068 0.000 1.181 7 Y CB -0.324 38.212 38.460 0.127 0.000 0.989 7 Y HN 0.046 nan 8.280 nan 0.000 0.527 8 K N 0.285 120.809 120.400 0.205 0.000 2.103 8 K HA -0.189 4.209 4.320 0.131 0.000 0.207 8 K C 1.854 178.488 176.600 0.057 0.000 1.048 8 K CA 1.536 57.904 56.287 0.136 0.000 0.930 8 K CB -0.160 32.402 32.500 0.102 0.000 0.716 8 K HN 0.344 nan 8.250 nan 0.000 0.444 9 K N 0.603 121.001 120.400 -0.003 0.000 2.116 9 K HA -0.131 4.268 4.320 0.131 0.000 0.203 9 K C 2.071 178.585 176.600 -0.143 0.000 1.052 9 K CA 0.963 57.213 56.287 -0.060 0.000 0.952 9 K CB 0.115 32.573 32.500 -0.070 0.000 0.729 9 K HN 0.166 nan 8.250 nan 0.000 0.446 10 E N -0.195 119.854 120.200 -0.251 0.000 2.158 10 E HA -0.077 4.352 4.350 0.131 0.000 0.191 10 E C 0.919 177.101 176.600 -0.698 0.000 0.982 10 E CA 0.994 57.065 56.400 -0.548 0.000 0.823 10 E CB 0.217 29.421 29.700 -0.827 0.000 0.766 10 E HN 0.238 nan 8.360 nan 0.000 0.468 11 F N -1.376 118.509 119.950 -0.109 0.000 2.789 11 F HA 0.406 5.013 4.527 0.133 0.000 0.320 11 F C 1.214 177.017 175.800 0.004 0.000 1.079 11 F CA 0.114 58.066 58.000 -0.081 0.000 1.205 11 F CB 1.505 40.386 39.000 -0.199 0.000 1.046 11 F HN 0.226 nan 8.300 nan 0.000 0.586 12 G N 1.560 110.452 108.800 0.153 0.000 2.709 12 G HA2 -0.211 3.828 3.960 0.131 0.000 0.228 12 G HA3 -0.211 3.828 3.960 0.131 0.000 0.228 12 G C -0.374 174.604 174.900 0.131 0.000 1.215 12 G CA -0.510 44.660 45.100 0.116 0.000 1.003 12 G HN 0.015 nan 8.290 nan 0.000 0.584 13 I N 1.827 122.468 120.570 0.119 0.000 2.436 13 I HA 0.420 4.669 4.170 0.131 0.000 0.289 13 I C 0.189 176.386 176.117 0.133 0.000 1.083 13 I CA -0.331 61.030 61.300 0.103 0.000 1.372 13 I CB 0.867 38.910 38.000 0.071 0.000 1.408 13 I HN 0.272 nan 8.210 nan 0.000 0.516 14 V N 6.224 126.217 119.914 0.132 0.000 2.495 14 V HA 0.657 4.855 4.120 0.131 0.000 0.298 14 V C 0.370 176.509 176.094 0.075 0.000 1.031 14 V CA -0.524 61.866 62.300 0.150 0.000 0.871 14 V CB 1.619 33.565 31.823 0.203 0.000 0.988 14 V HN 0.864 nan 8.190 nan 0.000 0.432 15 A N 3.366 126.205 122.820 0.032 0.000 2.320 15 A HA 0.917 5.316 4.320 0.131 0.000 0.334 15 A C 0.268 177.832 177.584 -0.034 0.000 1.147 15 A CA -0.192 51.840 52.037 -0.007 0.000 0.820 15 A CB 1.453 20.435 19.000 -0.030 0.000 1.218 15 A HN 1.064 nan 8.150 nan 0.000 0.482 16 G N -0.343 108.437 108.800 -0.034 0.000 2.379 16 G HA2 0.560 4.598 3.960 0.131 0.000 0.327 16 G HA3 0.560 4.598 3.960 0.131 0.000 0.327 16 G C -1.099 173.767 174.900 -0.056 0.000 1.145 16 G CA -0.344 44.727 45.100 -0.048 0.000 0.905 16 G HN 0.830 nan 8.290 nan 0.000 0.466 17 V N 1.579 121.451 119.914 -0.071 0.000 2.656 17 V HA 0.631 4.830 4.120 0.131 0.000 0.307 17 V C -0.778 175.284 176.094 -0.054 0.000 1.051 17 V CA -0.621 61.638 62.300 -0.069 0.000 0.893 17 V CB 2.060 33.828 31.823 -0.092 0.000 0.999 17 V HN 0.933 nan 8.190 nan 0.000 0.426 18 D N 1.637 122.012 120.400 -0.041 0.000 2.583 18 D HA 0.619 5.337 4.640 0.131 0.000 0.248 18 D C -1.371 174.921 176.300 -0.015 0.000 1.209 18 D CA -0.430 53.557 54.000 -0.021 0.000 0.848 18 D CB 2.137 42.934 40.800 -0.005 0.000 1.431 18 D HN 0.674 nan 8.370 nan 0.000 0.436 19 E N 1.069 121.272 120.200 0.005 0.000 2.343 19 E HA 0.734 5.163 4.350 0.131 0.000 0.270 19 E C -1.771 174.863 176.600 0.056 0.000 0.895 19 E CA -1.138 55.273 56.400 0.019 0.000 0.767 19 E CB 1.786 31.491 29.700 0.007 0.000 1.248 19 E HN 0.416 nan 8.360 nan 0.000 0.440 20 A N 0.046 122.913 122.820 0.077 0.000 2.386 20 A HA 0.743 5.141 4.320 0.131 0.000 0.311 20 A C 0.557 178.218 177.584 0.129 0.000 1.068 20 A CA -0.176 51.933 52.037 0.120 0.000 0.743 20 A CB 1.181 20.259 19.000 0.131 0.000 1.258 20 A HN 1.419 nan 8.150 nan 0.000 0.429 21 G N 0.964 109.873 108.800 0.181 0.000 2.163 21 G HA2 -0.212 3.826 3.960 0.131 0.000 0.213 21 G HA3 -0.212 3.826 3.960 0.131 0.000 0.213 21 G C 0.960 175.900 174.900 0.067 0.000 0.991 21 G CA 0.706 45.868 45.100 0.104 0.000 0.653 21 G HN 0.951 nan 8.290 nan 0.000 0.518 22 R N 0.515 121.100 120.500 0.143 0.000 2.112 22 R HA -0.025 4.394 4.340 0.131 0.000 0.242 22 R C 2.583 179.020 176.300 0.228 0.000 1.137 22 R CA 2.709 58.910 56.100 0.169 0.000 0.944 22 R CB -0.676 29.725 30.300 0.169 0.000 0.857 22 R HN 0.541 nan 8.270 nan 0.000 0.435 23 G N -1.307 107.650 108.800 0.262 0.000 3.181 23 G HA2 0.004 4.043 3.960 0.131 0.000 0.219 23 G HA3 0.004 4.043 3.960 0.131 0.000 0.219 23 G C -0.140 174.874 174.900 0.191 0.000 1.182 23 G CA -0.297 44.987 45.100 0.306 0.000 0.791 23 G HN 0.338 nan 8.290 nan 0.000 0.537 24 C N 0.021 119.229 119.300 -0.152 0.000 2.595 24 C HA 0.411 4.950 4.460 0.131 0.000 0.384 24 C C 1.916 176.862 174.990 -0.074 0.000 1.289 24 C CA -0.507 58.226 59.018 -0.475 0.000 2.372 24 C CB 0.393 27.765 27.740 -0.614 0.000 2.593 24 C HN 0.408 nan 8.230 nan 0.000 0.639 25 L N 2.508 123.729 121.223 -0.003 0.000 2.554 25 L HA 0.294 4.713 4.340 0.131 0.000 0.225 25 L C 0.862 177.746 176.870 0.023 0.000 1.104 25 L CA 0.297 55.175 54.840 0.064 0.000 0.866 25 L CB -0.587 41.539 42.059 0.112 0.000 1.047 25 L HN 0.753 nan 8.230 nan 0.000 0.468 26 A N -0.660 122.130 122.820 -0.051 0.000 2.556 26 A HA 0.724 5.123 4.320 0.131 0.000 0.294 26 A C 0.014 177.355 177.584 -0.404 0.000 1.091 26 A CA 0.033 51.923 52.037 -0.245 0.000 0.704 26 A CB 1.221 20.047 19.000 -0.291 0.000 1.300 26 A HN 0.206 nan 8.150 nan 0.000 0.406 27 G N 0.375 108.855 108.800 -0.533 0.000 2.829 27 G HA2 0.032 4.071 3.960 0.131 0.000 0.628 27 G HA3 0.032 4.071 3.960 0.131 0.000 0.628 27 G C -2.792 171.979 174.900 -0.215 0.000 1.412 27 G CA -0.253 44.596 45.100 -0.417 0.000 0.864 27 G HN 0.922 nan 8.290 nan 0.000 0.544 28 P HA 0.467 nan 4.420 nan 0.000 0.274 28 P C 0.023 177.305 177.300 -0.029 0.000 1.256 28 P CA -0.273 62.803 63.100 -0.041 0.000 0.795 28 P CB 1.483 33.203 31.700 0.034 0.000 1.038 29 V N 1.366 121.271 119.914 -0.015 0.000 2.481 29 V HA 0.322 4.520 4.120 0.131 0.000 0.286 29 V C -0.541 175.574 176.094 0.035 0.000 1.042 29 V CA -0.507 61.802 62.300 0.014 0.000 0.928 29 V CB 1.287 33.120 31.823 0.016 0.000 0.986 29 V HN 0.218 nan 8.190 nan 0.000 0.462 30 V N 6.220 126.169 119.914 0.058 0.000 2.555 30 V HA 0.914 5.112 4.120 0.131 0.000 0.302 30 V C 0.247 176.355 176.094 0.024 0.000 1.038 30 V CA -0.027 62.311 62.300 0.063 0.000 0.887 30 V CB 1.424 33.338 31.823 0.153 0.000 0.991 30 V HN 1.216 nan 8.190 nan 0.000 0.434 31 A N 3.148 125.953 122.820 -0.024 0.000 2.413 31 A HA 1.015 5.413 4.320 0.131 0.000 0.307 31 A C -0.498 177.036 177.584 -0.084 0.000 1.087 31 A CA -0.360 51.651 52.037 -0.044 0.000 0.750 31 A CB 1.923 20.889 19.000 -0.056 0.000 1.296 31 A HN 1.453 nan 8.150 nan 0.000 0.423 32 A N 0.305 123.082 122.820 -0.071 0.000 2.386 32 A HA 0.870 5.268 4.320 0.131 0.000 0.311 32 A C -0.234 177.307 177.584 -0.072 0.000 1.068 32 A CA 0.024 52.008 52.037 -0.089 0.000 0.743 32 A CB 1.387 20.346 19.000 -0.070 0.000 1.258 32 A HN 2.347 nan 8.150 nan 0.000 0.429 33 A N 1.326 124.100 122.820 -0.077 0.000 2.331 33 A HA 0.733 5.132 4.320 0.131 0.000 0.320 33 A C -0.967 176.586 177.584 -0.050 0.000 1.138 33 A CA -0.484 51.514 52.037 -0.064 0.000 0.790 33 A CB 1.167 20.125 19.000 -0.069 0.000 1.206 33 A HN 1.282 nan 8.150 nan 0.000 0.470 34 V N 2.693 122.585 119.914 -0.036 0.000 2.638 34 V HA 0.491 4.690 4.120 0.131 0.000 0.306 34 V C -0.684 175.404 176.094 -0.009 0.000 1.052 34 V CA -0.533 61.754 62.300 -0.022 0.000 0.885 34 V CB 1.893 33.707 31.823 -0.015 0.000 0.999 34 V HN 0.684 nan 8.190 nan 0.000 0.424 35 V N 5.824 125.736 119.914 -0.003 0.000 2.409 35 V HA 0.614 4.813 4.120 0.131 0.000 0.291 35 V C -0.774 175.328 176.094 0.013 0.000 1.020 35 V CA -0.535 61.771 62.300 0.010 0.000 0.848 35 V CB 1.664 33.495 31.823 0.013 0.000 0.990 35 V HN 0.651 nan 8.190 nan 0.000 0.430 36 L N 4.352 125.587 121.223 0.020 0.000 2.438 36 L HA 0.673 5.092 4.340 0.131 0.000 0.270 36 L C 0.456 177.341 176.870 0.024 0.000 0.972 36 L CA 0.333 55.184 54.840 0.019 0.000 0.831 36 L CB 2.125 44.194 42.059 0.018 0.000 1.273 36 L HN 0.516 nan 8.230 nan 0.000 0.405 37 E N 2.335 122.547 120.200 0.021 0.000 2.330 37 E HA 0.165 4.594 4.350 0.131 0.000 0.200 37 E C -0.064 176.548 176.600 0.020 0.000 0.922 37 E CA 0.384 56.797 56.400 0.022 0.000 0.935 37 E CB 0.206 29.918 29.700 0.021 0.000 0.917 37 E HN 0.565 nan 8.360 nan 0.000 0.491 38 K N 1.201 121.611 120.400 0.017 0.000 2.120 38 K HA 0.240 4.639 4.320 0.131 0.000 0.245 38 K C 0.101 176.711 176.600 0.017 0.000 1.024 38 K CA -0.115 56.182 56.287 0.015 0.000 0.906 38 K CB 0.659 33.167 32.500 0.013 0.000 1.051 38 K HN -0.173 nan 8.250 nan 0.000 0.491 39 E N 0.557 120.766 120.200 0.016 0.000 2.231 39 E HA 0.338 4.767 4.350 0.131 0.000 0.277 39 E C -0.775 175.834 176.600 0.016 0.000 0.999 39 E CA -0.266 56.144 56.400 0.017 0.000 0.827 39 E CB 0.919 30.628 29.700 0.016 0.000 1.101 39 E HN 0.307 nan 8.360 nan 0.000 0.393 40 I N 2.606 123.186 120.570 0.017 0.000 2.448 40 I HA 0.241 4.490 4.170 0.131 0.000 0.281 40 I C 0.278 176.404 176.117 0.016 0.000 1.027 40 I CA -0.683 60.627 61.300 0.016 0.000 1.111 40 I CB 1.329 39.338 38.000 0.016 0.000 1.236 40 I HN 0.527 nan 8.210 nan 0.000 0.452 41 E N 4.032 124.241 120.200 0.015 0.000 2.414 41 E HA 0.402 4.830 4.350 0.131 0.000 0.263 41 E C 1.180 177.789 176.600 0.015 0.000 1.000 41 E CA 0.259 56.668 56.400 0.015 0.000 0.914 41 E CB 0.513 30.221 29.700 0.013 0.000 0.948 41 E HN 1.138 nan 8.360 nan 0.000 0.444 42 G N 1.521 110.330 108.800 0.016 0.000 2.132 42 G HA2 -0.208 3.831 3.960 0.131 0.000 0.228 42 G HA3 -0.208 3.831 3.960 0.131 0.000 0.228 42 G C 0.329 175.239 174.900 0.017 0.000 1.000 42 G CA 0.073 45.183 45.100 0.016 0.000 0.693 42 G HN 0.794 nan 8.290 nan 0.000 0.515 43 I N 0.963 121.544 120.570 0.018 0.000 2.496 43 I HA 0.342 4.591 4.170 0.131 0.000 0.285 43 I C 0.518 176.647 176.117 0.020 0.000 1.080 43 I CA 0.088 61.400 61.300 0.020 0.000 1.404 43 I CB 1.115 39.128 38.000 0.020 0.000 1.403 43 I HN 0.381 nan 8.210 nan 0.000 0.539 44 N N 4.012 122.724 118.700 0.020 0.000 3.340 44 N HA -0.019 4.799 4.740 0.131 0.000 0.234 44 N C -1.410 174.112 175.510 0.020 0.000 1.196 44 N CA -0.791 52.272 53.050 0.020 0.000 0.958 44 N CB 1.285 39.784 38.487 0.019 0.000 1.608 44 N HN 0.573 nan 8.380 nan 0.000 0.515 45 D N 1.300 121.713 120.400 0.021 0.000 3.450 45 D HA -0.129 4.590 4.640 0.131 0.000 0.202 45 D C 1.416 177.729 176.300 0.021 0.000 1.070 45 D CA 1.303 55.316 54.000 0.021 0.000 0.743 45 D CB 0.701 41.514 40.800 0.020 0.000 1.157 45 D HN 0.503 nan 8.370 nan 0.000 0.557 46 S N 3.489 119.204 115.700 0.024 0.000 2.420 46 S HA -0.280 4.268 4.470 0.131 0.000 0.237 46 S C 1.591 176.204 174.600 0.022 0.000 1.023 46 S CA 1.313 59.529 58.200 0.027 0.000 0.991 46 S CB -0.180 63.041 63.200 0.035 0.000 0.792 46 S HN 0.618 nan 8.310 nan 0.000 0.488 47 K N 0.862 121.272 120.400 0.018 0.000 2.155 47 K HA 0.040 4.439 4.320 0.131 0.000 0.203 47 K C 2.070 178.675 176.600 0.008 0.000 1.052 47 K CA 1.221 57.514 56.287 0.010 0.000 0.948 47 K CB -0.130 32.374 32.500 0.008 0.000 0.728 47 K HN 0.568 nan 8.250 nan 0.000 0.448 48 Q N 0.360 120.167 119.800 0.012 0.000 2.322 48 Q HA 0.077 4.496 4.340 0.131 0.000 0.203 48 Q C -0.752 175.255 176.000 0.011 0.000 0.923 48 Q CA 0.045 55.854 55.803 0.011 0.000 0.949 48 Q CB 0.328 29.073 28.738 0.012 0.000 1.039 48 Q HN 0.025 nan 8.270 nan 0.000 0.496 49 L N 0.244 121.474 121.223 0.013 0.000 2.342 49 L HA 0.313 4.731 4.340 0.131 0.000 0.271 49 L C 0.424 177.302 176.870 0.012 0.000 1.008 49 L CA -0.731 54.118 54.840 0.014 0.000 0.818 49 L CB 1.717 43.786 42.059 0.017 0.000 1.296 49 L HN -0.007 nan 8.230 nan 0.000 0.427 50 S N 1.650 117.358 115.700 0.012 0.000 2.593 50 S HA 0.355 4.903 4.470 0.131 0.000 0.269 50 S C -1.916 172.693 174.600 0.015 0.000 1.334 50 S CA -0.764 57.443 58.200 0.011 0.000 1.015 50 S CB 0.656 63.862 63.200 0.010 0.000 0.912 50 S HN 0.524 nan 8.310 nan 0.000 0.541 51 P HA -0.105 nan 4.420 nan 0.000 0.215 51 P C 1.627 178.939 177.300 0.020 0.000 1.157 51 P CA 2.106 65.218 63.100 0.019 0.000 0.874 51 P CB -0.294 31.417 31.700 0.018 0.000 0.790 52 A N -0.348 122.482 122.820 0.016 0.000 1.902 52 A HA -0.220 4.179 4.320 0.131 0.000 0.217 52 A C 2.212 179.806 177.584 0.016 0.000 1.181 52 A CA 1.665 53.711 52.037 0.016 0.000 0.623 52 A CB -1.081 17.927 19.000 0.013 0.000 0.818 52 A HN 0.103 nan 8.150 nan 0.000 0.443 53 K N -0.644 119.765 120.400 0.016 0.000 2.097 53 K HA -0.112 4.287 4.320 0.131 0.000 0.206 53 K C 2.316 178.928 176.600 0.020 0.000 1.049 53 K CA 1.270 57.567 56.287 0.017 0.000 0.933 53 K CB -0.166 32.343 32.500 0.015 0.000 0.717 53 K HN 0.426 nan 8.250 nan 0.000 0.442 54 R N 0.629 121.143 120.500 0.023 0.000 2.081 54 R HA -0.122 4.296 4.340 0.131 0.000 0.235 54 R C 2.086 178.404 176.300 0.029 0.000 1.131 54 R CA 1.095 57.212 56.100 0.028 0.000 0.960 54 R CB -0.149 30.170 30.300 0.033 0.000 0.856 54 R HN 0.206 nan 8.270 nan 0.000 0.436 55 E N 0.844 121.060 120.200 0.027 0.000 2.049 55 E HA -0.253 4.176 4.350 0.131 0.000 0.198 55 E C 2.033 178.648 176.600 0.024 0.000 1.007 55 E CA 1.909 58.324 56.400 0.025 0.000 0.809 55 E CB -0.194 29.518 29.700 0.020 0.000 0.749 55 E HN 0.494 nan 8.360 nan 0.000 0.450 56 R N 0.459 120.971 120.500 0.020 0.000 2.173 56 R HA 0.109 4.528 4.340 0.131 0.000 0.208 56 R C 2.503 178.814 176.300 0.019 0.000 1.035 56 R CA 0.468 56.579 56.100 0.018 0.000 1.004 56 R CB -0.582 29.727 30.300 0.015 0.000 0.917 56 R HN 0.067 nan 8.270 nan 0.000 0.462 57 L N 0.848 122.083 121.223 0.021 0.000 2.191 57 L HA -0.095 4.323 4.340 0.131 0.000 0.212 57 L C 2.259 179.143 176.870 0.023 0.000 1.103 57 L CA 0.598 55.450 54.840 0.021 0.000 0.769 57 L CB -0.244 41.827 42.059 0.021 0.000 0.908 57 L HN 0.280 nan 8.230 nan 0.000 0.438 58 L N -0.478 120.762 121.223 0.027 0.000 2.023 58 L HA -0.161 4.258 4.340 0.131 0.000 0.205 58 L C 2.040 178.927 176.870 0.028 0.000 1.073 58 L CA 1.781 56.640 54.840 0.032 0.000 0.745 58 L CB -0.642 41.443 42.059 0.043 0.000 0.900 58 L HN 0.131 nan 8.230 nan 0.000 0.435 59 D N -0.007 120.409 120.400 0.026 0.000 2.157 59 D HA -0.308 4.411 4.640 0.131 0.000 0.191 59 D C 2.044 178.355 176.300 0.019 0.000 1.004 59 D CA 1.934 55.948 54.000 0.022 0.000 0.854 59 D CB -0.076 40.735 40.800 0.018 0.000 0.936 59 D HN 0.592 nan 8.370 nan 0.000 0.446 60 E N 0.025 120.235 120.200 0.017 0.000 2.077 60 E HA -0.135 4.293 4.350 0.131 0.000 0.193 60 E C 2.364 178.974 176.600 0.015 0.000 0.989 60 E CA 0.632 57.041 56.400 0.015 0.000 0.800 60 E CB -0.121 29.588 29.700 0.015 0.000 0.746 60 E HN 0.255 nan 8.360 nan 0.000 0.452 61 I N 0.609 121.189 120.570 0.017 0.000 2.163 61 I HA -0.317 3.931 4.170 0.131 0.000 0.243 61 I C 2.281 178.406 176.117 0.013 0.000 1.085 61 I CA 1.270 62.580 61.300 0.015 0.000 1.347 61 I CB -0.240 37.770 38.000 0.017 0.000 1.044 61 I HN 0.260 nan 8.210 nan 0.000 0.408 62 M N -0.455 119.155 119.600 0.017 0.000 2.700 62 M HA -0.099 4.460 4.480 0.131 0.000 0.249 62 M C 1.461 177.768 176.300 0.012 0.000 1.082 62 M CA 1.368 56.677 55.300 0.015 0.000 1.077 62 M CB -0.391 32.223 32.600 0.022 0.000 1.477 62 M HN 0.220 nan 8.290 nan 0.000 0.529 63 E N 0.668 120.875 120.200 0.012 0.000 2.330 63 E HA 0.040 4.469 4.350 0.131 0.000 0.200 63 E C 1.470 178.076 176.600 0.009 0.000 0.922 63 E CA 0.351 56.757 56.400 0.010 0.000 0.935 63 E CB 0.432 30.138 29.700 0.011 0.000 0.917 63 E HN 0.470 nan 8.360 nan 0.000 0.491 64 K N 0.179 120.585 120.400 0.010 0.000 2.354 64 K HA 0.281 4.679 4.320 0.131 0.000 0.194 64 K C 0.226 176.831 176.600 0.009 0.000 1.038 64 K CA -0.050 56.243 56.287 0.010 0.000 1.052 64 K CB 1.419 33.926 32.500 0.011 0.000 0.861 64 K HN -0.072 nan 8.250 nan 0.000 0.535 65 A N 0.975 123.800 122.820 0.008 0.000 2.384 65 A HA 0.758 5.156 4.320 0.131 0.000 0.312 65 A C -1.106 176.479 177.584 0.001 0.000 1.113 65 A CA -0.794 51.246 52.037 0.006 0.000 0.779 65 A CB 1.320 20.323 19.000 0.005 0.000 1.307 65 A HN 0.129 nan 8.150 nan 0.000 0.436 66 A N 0.599 123.418 122.820 -0.001 0.000 2.328 66 A HA 0.620 5.018 4.320 0.131 0.000 0.284 66 A C -0.507 177.067 177.584 -0.017 0.000 1.160 66 A CA -0.259 51.773 52.037 -0.008 0.000 0.818 66 A CB 0.209 19.206 19.000 -0.006 0.000 1.087 66 A HN 1.233 nan 8.150 nan 0.000 0.504 67 V N 1.684 121.582 119.914 -0.027 0.000 2.709 67 V HA 0.746 4.944 4.120 0.131 0.000 0.308 67 V C 0.509 176.565 176.094 -0.063 0.000 1.062 67 V CA -0.109 62.164 62.300 -0.044 0.000 0.901 67 V CB 2.164 33.961 31.823 -0.044 0.000 1.003 67 V HN 1.234 nan 8.190 nan 0.000 0.425 68 G N 4.327 113.078 108.800 -0.080 0.000 2.513 68 G HA2 0.744 4.783 3.960 0.131 0.000 0.317 68 G HA3 0.744 4.783 3.960 0.131 0.000 0.317 68 G C -1.303 173.508 174.900 -0.148 0.000 1.277 68 G CA -0.470 44.569 45.100 -0.101 0.000 0.955 68 G HN 0.386 nan 8.290 nan 0.000 0.484 69 I N 1.322 121.770 120.570 -0.204 0.000 2.433 69 I HA 0.645 4.893 4.170 0.131 0.000 0.292 69 I C 0.537 176.520 176.117 -0.223 0.000 1.001 69 I CA -0.884 60.233 61.300 -0.304 0.000 1.119 69 I CB 1.266 38.897 38.000 -0.616 0.000 1.289 69 I HN 0.576 nan 8.210 nan 0.000 0.438 70 G N 6.223 114.919 108.800 -0.174 0.000 2.571 70 G HA2 0.823 4.862 3.960 0.131 0.000 0.304 70 G HA3 0.823 4.862 3.960 0.131 0.000 0.304 70 G C -1.181 173.681 174.900 -0.063 0.000 1.314 70 G CA -0.552 44.488 45.100 -0.101 0.000 0.975 70 G HN 0.666 nan 8.290 nan 0.000 0.485 71 I N -0.846 119.711 120.570 -0.021 0.000 2.865 71 I HA 0.923 5.171 4.170 0.131 0.000 0.302 71 I C -0.490 175.635 176.117 0.013 0.000 1.140 71 I CA -1.365 59.944 61.300 0.015 0.000 1.021 71 I CB 2.558 40.596 38.000 0.063 0.000 1.233 71 I HN 0.730 nan 8.210 nan 0.000 0.427 72 A N 3.572 126.399 122.820 0.012 0.000 2.355 72 A HA 0.778 5.176 4.320 0.131 0.000 0.317 72 A C -0.147 177.426 177.584 -0.018 0.000 1.094 72 A CA -0.325 51.717 52.037 0.008 0.000 0.764 72 A CB 1.367 20.380 19.000 0.022 0.000 1.230 72 A HN 0.988 nan 8.150 nan 0.000 0.448 73 S N 2.291 117.969 115.700 -0.037 0.000 2.645 73 S HA 0.482 5.030 4.470 0.131 0.000 0.266 73 S C -1.968 172.562 174.600 -0.117 0.000 1.258 73 S CA -0.926 57.236 58.200 -0.062 0.000 0.990 73 S CB 0.603 63.770 63.200 -0.055 0.000 0.967 73 S HN 0.361 nan 8.310 nan 0.000 0.556 74 P HA -0.148 nan 4.420 nan 0.000 0.216 74 P C 1.467 178.657 177.300 -0.184 0.000 1.150 74 P CA 1.530 64.511 63.100 -0.199 0.000 0.843 74 P CB -0.009 31.555 31.700 -0.228 0.000 0.787 75 E N 0.294 120.396 120.200 -0.164 0.000 2.058 75 E HA -0.247 4.182 4.350 0.131 0.000 0.194 75 E C 1.747 178.180 176.600 -0.278 0.000 0.997 75 E CA 1.341 57.635 56.400 -0.177 0.000 0.801 75 E CB -0.313 29.302 29.700 -0.141 0.000 0.746 75 E HN 0.264 nan 8.360 nan 0.000 0.450 76 E N 0.157 120.171 120.200 -0.311 0.000 2.106 76 E HA -0.142 4.286 4.350 0.131 0.000 0.192 76 E C 2.165 178.542 176.600 -0.373 0.000 0.984 76 E CA 1.039 57.114 56.400 -0.541 0.000 0.806 76 E CB -0.035 29.498 29.700 -0.278 0.000 0.750 76 E HN 0.379 nan 8.360 nan 0.000 0.458 77 I N 1.520 121.981 120.570 -0.182 0.000 2.142 77 I HA -0.276 3.973 4.170 0.131 0.000 0.240 77 I C 1.815 177.900 176.117 -0.054 0.000 1.078 77 I CA 1.132 62.385 61.300 -0.079 0.000 1.343 77 I CB -0.157 37.766 38.000 -0.128 0.000 1.046 77 I HN 0.027 nan 8.210 nan 0.000 0.405 78 D N 0.619 120.951 120.400 -0.113 0.000 2.144 78 D HA -0.136 4.583 4.640 0.131 0.000 0.199 78 D C 2.307 178.570 176.300 -0.063 0.000 0.984 78 D CA 1.339 55.302 54.000 -0.061 0.000 0.834 78 D CB -0.162 40.590 40.800 -0.079 0.000 0.955 78 D HN 0.320 nan 8.370 nan 0.000 0.465 79 L N -0.708 120.409 121.223 -0.178 0.000 2.162 79 L HA -0.104 4.314 4.340 0.131 0.000 0.205 79 L C 1.824 178.739 176.870 0.076 0.000 1.086 79 L CA 0.730 55.485 54.840 -0.142 0.000 0.778 79 L CB -0.105 41.755 42.059 -0.333 0.000 0.928 79 L HN 0.049 nan 8.230 nan 0.000 0.446 80 Y N -0.403 119.915 120.300 0.030 0.000 2.481 80 Y HA 0.191 4.743 4.550 0.004 0.000 0.258 80 Y C 0.592 176.533 175.900 0.069 0.000 1.103 80 Y CA -0.898 57.227 58.100 0.040 0.000 1.287 80 Y CB -0.597 37.881 38.460 0.030 0.000 1.108 80 Y HN 0.402 nan 8.280 nan 0.000 0.529 81 N N -0.877 117.947 118.700 0.206 0.000 5.244 81 N HA -0.233 4.586 4.740 0.131 0.000 0.373 81 N C -0.040 175.604 175.510 0.223 0.000 1.667 81 N CA 0.577 53.747 53.050 0.199 0.000 2.596 81 N CB -1.061 37.529 38.487 0.172 0.000 0.527 81 N HN 0.082 nan 8.380 nan 0.000 0.673 82 I N 0.433 121.156 120.570 0.255 0.000 2.493 82 I HA 0.074 4.322 4.170 0.131 0.000 0.254 82 I C 1.801 178.051 176.117 0.222 0.000 1.160 82 I CA 1.290 62.741 61.300 0.252 0.000 1.445 82 I CB -0.530 37.676 38.000 0.344 0.000 1.086 82 I HN 0.552 nan 8.210 nan 0.000 0.433 83 F N 0.988 120.992 119.950 0.089 0.000 2.149 83 F HA -0.103 4.501 4.527 0.128 0.000 0.294 83 F C 2.182 178.016 175.800 0.056 0.000 1.095 83 F CA 1.884 59.919 58.000 0.059 0.000 1.276 83 F CB -0.550 38.473 39.000 0.039 0.000 1.023 83 F HN 0.108 nan 8.300 nan 0.000 0.480 84 N N -0.027 118.787 118.700 0.190 0.000 2.244 84 N HA -0.104 4.714 4.740 0.131 0.000 0.183 84 N C 1.908 177.443 175.510 0.042 0.000 1.016 84 N CA 0.887 53.983 53.050 0.076 0.000 0.866 84 N CB -0.262 38.313 38.487 0.147 0.000 0.980 84 N HN 0.354 nan 8.380 nan 0.000 0.430 85 A N 0.270 123.160 122.820 0.116 0.000 1.930 85 A HA -0.098 4.301 4.320 0.131 0.000 0.217 85 A C 2.245 179.836 177.584 0.013 0.000 1.175 85 A CA 1.471 53.572 52.037 0.108 0.000 0.627 85 A CB -0.821 18.239 19.000 0.100 0.000 0.815 85 A HN 0.178 nan 8.150 nan 0.000 0.443 86 T N -0.034 114.497 114.554 -0.039 0.000 2.746 86 T HA -0.115 4.313 4.350 0.131 0.000 0.267 86 T C 1.921 176.529 174.700 -0.155 0.000 1.039 86 T CA 1.793 63.837 62.100 -0.093 0.000 1.142 86 T CB -0.167 68.631 68.868 -0.117 0.000 0.866 86 T HN 0.551 nan 8.240 nan 0.000 0.444 87 K N 0.402 120.658 120.400 -0.241 0.000 2.097 87 K HA 0.037 4.436 4.320 0.131 0.000 0.205 87 K C 2.115 178.638 176.600 -0.128 0.000 1.050 87 K CA 0.607 56.757 56.287 -0.229 0.000 0.938 87 K CB -0.287 32.037 32.500 -0.293 0.000 0.718 87 K HN 0.109 nan 8.250 nan 0.000 0.442 88 L N 1.362 122.537 121.223 -0.080 0.000 1.989 88 L HA -0.176 4.242 4.340 0.131 0.000 0.211 88 L C 2.209 179.057 176.870 -0.037 0.000 1.071 88 L CA 2.011 56.830 54.840 -0.036 0.000 0.749 88 L CB -0.879 41.199 42.059 0.032 0.000 0.890 88 L HN 0.147 nan 8.230 nan 0.000 0.431 89 A N -0.879 121.921 122.820 -0.033 0.000 1.908 89 A HA -0.271 4.127 4.320 0.131 0.000 0.218 89 A C 2.298 179.846 177.584 -0.060 0.000 1.181 89 A CA 2.333 54.347 52.037 -0.037 0.000 0.627 89 A CB -0.600 18.384 19.000 -0.026 0.000 0.818 89 A HN 0.570 nan 8.150 nan 0.000 0.445 90 M N -0.633 118.920 119.600 -0.078 0.000 2.132 90 M HA -0.133 4.426 4.480 0.131 0.000 0.263 90 M C 1.811 178.059 176.300 -0.087 0.000 1.065 90 M CA 1.243 56.489 55.300 -0.089 0.000 1.122 90 M CB -0.444 32.090 32.600 -0.110 0.000 1.365 90 M HN 0.386 nan 8.290 nan 0.000 0.411 91 N N 0.262 118.912 118.700 -0.084 0.000 2.244 91 N HA -0.090 4.729 4.740 0.131 0.000 0.183 91 N C 1.647 177.119 175.510 -0.063 0.000 1.016 91 N CA 1.124 54.129 53.050 -0.075 0.000 0.866 91 N CB -0.227 38.217 38.487 -0.072 0.000 0.980 91 N HN 0.376 nan 8.380 nan 0.000 0.430 92 R N 0.632 121.098 120.500 -0.056 0.000 2.115 92 R HA 0.049 4.467 4.340 0.131 0.000 0.230 92 R C 2.186 178.447 176.300 -0.065 0.000 1.111 92 R CA 1.079 57.149 56.100 -0.051 0.000 0.976 92 R CB -0.197 30.080 30.300 -0.040 0.000 0.870 92 R HN 0.153 nan 8.270 nan 0.000 0.445 93 A N 1.428 124.202 122.820 -0.077 0.000 1.858 93 A HA -0.143 4.256 4.320 0.131 0.000 0.216 93 A C 2.166 179.704 177.584 -0.077 0.000 1.190 93 A CA 1.164 53.147 52.037 -0.090 0.000 0.617 93 A CB -0.614 18.329 19.000 -0.096 0.000 0.827 93 A HN 0.171 nan 8.150 nan 0.000 0.443 94 L N -0.600 120.580 121.223 -0.072 0.000 2.042 94 L HA -0.246 4.172 4.340 0.131 0.000 0.210 94 L C 2.575 179.413 176.870 -0.053 0.000 1.076 94 L CA 1.799 56.600 54.840 -0.064 0.000 0.749 94 L CB -0.697 41.320 42.059 -0.070 0.000 0.893 94 L HN 0.492 nan 8.230 nan 0.000 0.432 95 E N -0.011 120.159 120.200 -0.051 0.000 2.153 95 E HA -0.166 4.263 4.350 0.131 0.000 0.194 95 E C 1.197 177.773 176.600 -0.040 0.000 0.988 95 E CA 0.849 57.225 56.400 -0.041 0.000 0.811 95 E CB -0.070 29.608 29.700 -0.038 0.000 0.746 95 E HN 0.487 nan 8.360 nan 0.000 0.466 96 N N 0.553 119.222 118.700 -0.050 0.000 2.322 96 N HA 0.037 4.856 4.740 0.131 0.000 0.194 96 N C -0.364 175.116 175.510 -0.050 0.000 1.126 96 N CA 0.062 53.081 53.050 -0.052 0.000 0.845 96 N CB 0.341 38.787 38.487 -0.069 0.000 0.976 96 N HN 0.055 nan 8.380 nan 0.000 0.475 97 L N 0.744 121.940 121.223 -0.046 0.000 2.257 97 L HA 0.249 4.667 4.340 0.131 0.000 0.290 97 L C 1.449 178.303 176.870 -0.027 0.000 1.044 97 L CA 0.028 54.845 54.840 -0.038 0.000 0.810 97 L CB 1.283 43.318 42.059 -0.040 0.000 1.193 97 L HN -0.110 nan 8.230 nan 0.000 0.425 98 S N 3.727 119.414 115.700 -0.021 0.000 2.402 98 S HA 0.002 4.551 4.470 0.131 0.000 0.229 98 S C 0.702 175.297 174.600 -0.009 0.000 1.021 98 S CA 0.532 58.724 58.200 -0.014 0.000 0.974 98 S CB -0.016 63.178 63.200 -0.011 0.000 0.800 98 S HN 0.427 nan 8.310 nan 0.000 0.484 99 V N 4.442 124.352 119.914 -0.007 0.000 2.387 99 V HA 0.206 4.404 4.120 0.131 0.000 0.260 99 V C -0.052 176.041 176.094 -0.002 0.000 1.054 99 V CA -0.263 62.037 62.300 -0.001 0.000 0.967 99 V CB 0.581 32.406 31.823 0.003 0.000 1.036 99 V HN 0.314 nan 8.190 nan 0.000 0.481 100 K N 6.960 127.361 120.400 0.002 0.000 2.273 100 K HA 0.357 4.755 4.320 0.131 0.000 0.287 100 K C -2.355 174.252 176.600 0.011 0.000 1.089 100 K CA -1.437 54.850 56.287 -0.000 0.000 0.909 100 K CB 0.879 33.378 32.500 -0.001 0.000 1.123 100 K HN 0.392 nan 8.250 nan 0.000 0.473 101 P HA 0.169 nan 4.420 nan 0.000 0.274 101 P C 0.054 177.379 177.300 0.041 0.000 1.246 101 P CA -0.473 62.643 63.100 0.028 0.000 0.795 101 P CB 0.786 32.492 31.700 0.010 0.000 1.006 102 S N -1.111 114.643 115.700 0.090 0.000 2.512 102 S HA 0.280 4.829 4.470 0.131 0.000 0.216 102 S C -0.208 174.494 174.600 0.169 0.000 1.006 102 S CA 0.154 58.426 58.200 0.121 0.000 0.915 102 S CB -0.273 63.022 63.200 0.159 0.000 0.824 102 S HN 0.503 nan 8.310 nan 0.000 0.497 103 F N 1.655 121.572 119.950 -0.055 0.000 2.641 103 F HA 0.542 5.149 4.527 0.134 0.000 0.308 103 F C -1.548 174.169 175.800 -0.138 0.000 1.105 103 F CA -1.189 56.713 58.000 -0.164 0.000 0.964 103 F CB 1.434 40.284 39.000 -0.249 0.000 1.294 103 F HN -0.117 nan 8.300 nan 0.000 0.442 104 V N 3.017 122.518 119.914 -0.688 0.000 2.735 104 V HA 0.681 4.880 4.120 0.131 0.000 0.310 104 V C -1.352 174.438 176.094 -0.506 0.000 1.061 104 V CA -0.932 61.114 62.300 -0.423 0.000 0.913 104 V CB 1.796 33.422 31.823 -0.329 0.000 1.005 104 V HN 0.739 nan 8.190 nan 0.000 0.428 105 L N 4.459 125.527 121.223 -0.259 0.000 2.276 105 L HA 0.623 5.041 4.340 0.131 0.000 0.286 105 L C -0.589 176.175 176.870 -0.176 0.000 1.024 105 L CA -0.576 54.120 54.840 -0.240 0.000 0.826 105 L CB 1.640 43.588 42.059 -0.185 0.000 1.211 105 L HN 0.569 nan 8.230 nan 0.000 0.422 106 V N 2.319 122.128 119.914 -0.175 0.000 2.435 106 V HA 0.260 4.458 4.120 0.131 0.000 0.290 106 V C 0.208 176.256 176.094 -0.076 0.000 1.030 106 V CA -0.878 61.348 62.300 -0.123 0.000 0.881 106 V CB 1.815 33.557 31.823 -0.135 0.000 0.983 106 V HN 0.653 nan 8.190 nan 0.000 0.445 107 N N 3.190 121.860 118.700 -0.051 0.000 2.483 107 N HA 0.491 5.310 4.740 0.131 0.000 0.264 107 N C 0.497 176.004 175.510 -0.005 0.000 1.197 107 N CA 1.907 54.944 53.050 -0.020 0.000 0.927 107 N CB 0.888 39.370 38.487 -0.009 0.000 1.065 107 N HN 1.119 nan 8.380 nan 0.000 0.461 108 G N 2.115 110.922 108.800 0.012 0.000 2.545 108 G HA2 -0.091 3.947 3.960 0.131 0.000 0.211 108 G HA3 -0.091 3.947 3.960 0.131 0.000 0.211 108 G C -1.133 173.791 174.900 0.040 0.000 1.167 108 G CA -0.073 45.047 45.100 0.034 0.000 1.151 108 G HN 0.813 nan 8.290 nan 0.000 0.581 109 K N -0.175 120.265 120.400 0.067 0.000 2.570 109 K HA 0.530 4.929 4.320 0.131 0.000 0.256 109 K C 0.388 177.061 176.600 0.122 0.000 0.939 109 K CA 0.499 56.828 56.287 0.071 0.000 0.833 109 K CB 0.997 33.532 32.500 0.057 0.000 1.318 109 K HN 2.590 nan 8.250 nan 0.000 0.433 110 G N 3.297 112.157 108.800 0.100 0.000 2.136 110 G HA2 -0.198 3.840 3.960 0.131 0.000 0.242 110 G HA3 -0.198 3.840 3.960 0.131 0.000 0.242 110 G C -0.257 174.778 174.900 0.225 0.000 0.989 110 G CA 0.311 45.498 45.100 0.144 0.000 0.682 110 G HN 0.455 nan 8.290 nan 0.000 0.522 111 I N 0.809 121.444 120.570 0.108 0.000 2.362 111 I HA 0.399 4.648 4.170 0.131 0.000 0.289 111 I C -0.516 175.575 176.117 -0.043 0.000 0.994 111 I CA -0.746 60.563 61.300 0.015 0.000 1.158 111 I CB 1.543 39.491 38.000 -0.086 0.000 1.315 111 I HN -0.085 nan 8.210 nan 0.000 0.451 112 E N 7.646 127.820 120.200 -0.045 0.000 2.145 112 E HA 0.504 4.933 4.350 0.131 0.000 0.262 112 E C -0.602 175.942 176.600 -0.094 0.000 0.883 112 E CA -0.477 55.881 56.400 -0.070 0.000 0.748 112 E CB 2.449 32.128 29.700 -0.036 0.000 1.140 112 E HN 0.498 nan 8.360 nan 0.000 0.417 113 L N 0.744 121.892 121.223 -0.125 0.000 2.440 113 L HA 0.259 4.678 4.340 0.131 0.000 0.262 113 L C 1.795 178.601 176.870 -0.107 0.000 1.072 113 L CA -0.454 54.313 54.840 -0.122 0.000 0.798 113 L CB 0.536 42.510 42.059 -0.142 0.000 1.307 113 L HN 0.475 nan 8.230 nan 0.000 0.475 114 S N -1.024 114.620 115.700 -0.094 0.000 2.547 114 S HA 0.032 4.580 4.470 0.131 0.000 0.235 114 S C 0.283 174.835 174.600 -0.079 0.000 0.980 114 S CA -0.156 57.998 58.200 -0.075 0.000 0.941 114 S CB -0.378 62.784 63.200 -0.063 0.000 0.763 114 S HN 0.265 nan 8.310 nan 0.000 0.532 115 V N 3.750 123.598 119.914 -0.110 0.000 2.495 115 V HA 0.477 4.676 4.120 0.131 0.000 0.298 115 V C -2.273 173.704 176.094 -0.196 0.000 1.031 115 V CA -2.328 59.897 62.300 -0.124 0.000 0.871 115 V CB 1.719 33.467 31.823 -0.124 0.000 0.988 115 V HN 0.197 nan 8.190 nan 0.000 0.432 116 P HA 0.421 nan 4.420 nan 0.000 0.269 116 P C 0.022 176.937 177.300 -0.641 0.000 1.215 116 P CA 0.484 63.433 63.100 -0.252 0.000 0.780 116 P CB 1.161 32.802 31.700 -0.098 0.000 0.898 117 G N -0.589 107.722 108.800 -0.815 0.000 2.427 117 G HA2 0.491 4.530 3.960 0.131 0.000 0.306 117 G HA3 0.491 4.530 3.960 0.131 0.000 0.306 117 G C -1.738 172.716 174.900 -0.742 0.000 1.280 117 G CA -0.267 43.917 45.100 -1.528 0.000 0.837 117 G HN 0.688 nan 8.290 nan 0.000 0.482 118 T N -1.621 112.605 114.554 -0.547 0.000 2.909 118 T HA 0.546 4.975 4.350 0.131 0.000 0.299 118 T C -0.752 173.856 174.700 -0.152 0.000 1.073 118 T CA -0.320 61.693 62.100 -0.144 0.000 0.999 118 T CB 1.040 69.977 68.868 0.114 0.000 1.098 118 T HN 0.835 nan 8.240 nan 0.000 0.477 119 C N 4.167 123.425 119.300 -0.069 0.000 2.370 119 C HA 0.695 5.234 4.460 0.131 0.000 0.354 119 C C -0.293 174.690 174.990 -0.012 0.000 1.218 119 C CA -0.794 58.194 59.018 -0.050 0.000 2.154 119 C CB -0.155 27.574 27.740 -0.018 0.000 2.391 119 C HN 0.736 nan 8.230 nan 0.000 0.540 120 L N 3.352 124.567 121.223 -0.013 0.000 2.342 120 L HA 0.379 4.797 4.340 0.131 0.000 0.276 120 L C -0.259 176.624 176.870 0.021 0.000 0.997 120 L CA -0.459 54.390 54.840 0.015 0.000 0.838 120 L CB 1.276 43.341 42.059 0.011 0.000 1.224 120 L HN 0.426 nan 8.230 nan 0.000 0.416 121 V N 4.424 124.357 119.914 0.032 0.000 2.694 121 V HA -0.047 4.152 4.120 0.131 0.000 0.306 121 V C 1.050 177.163 176.094 0.031 0.000 1.054 121 V CA 0.149 62.468 62.300 0.032 0.000 1.161 121 V CB 0.485 32.328 31.823 0.033 0.000 0.916 121 V HN 0.828 nan 8.190 nan 0.000 0.490 122 K N 2.626 123.043 120.400 0.029 0.000 3.020 122 K HA -0.259 4.140 4.320 0.131 0.000 0.266 122 K C 1.514 178.129 176.600 0.026 0.000 1.067 122 K CA 0.543 56.846 56.287 0.027 0.000 0.780 122 K CB -1.600 30.916 32.500 0.028 0.000 1.220 122 K HN 1.052 nan 8.250 nan 0.000 0.483 123 G N 2.347 111.160 108.800 0.022 0.000 2.505 123 G HA2 -0.332 3.706 3.960 0.131 0.000 0.220 123 G HA3 -0.332 3.706 3.960 0.131 0.000 0.220 123 G C 0.907 175.817 174.900 0.015 0.000 1.145 123 G CA 1.501 46.610 45.100 0.015 0.000 0.761 123 G HN 0.653 nan 8.290 nan 0.000 0.571 124 D N 0.045 120.454 120.400 0.016 0.000 2.407 124 D HA -0.068 4.651 4.640 0.131 0.000 0.234 124 D C 1.826 178.139 176.300 0.021 0.000 1.029 124 D CA 1.075 55.085 54.000 0.017 0.000 0.937 124 D CB -0.301 40.510 40.800 0.018 0.000 0.882 124 D HN 0.680 nan 8.370 nan 0.000 0.531 125 Q N -1.074 118.740 119.800 0.024 0.000 2.040 125 Q HA 0.190 4.608 4.340 0.131 0.000 0.212 125 Q C 1.014 177.034 176.000 0.033 0.000 0.766 125 Q CA -0.468 55.351 55.803 0.027 0.000 0.967 125 Q CB 0.063 28.816 28.738 0.025 0.000 1.202 125 Q HN 0.032 nan 8.270 nan 0.000 0.446 126 K N 0.814 121.236 120.400 0.037 0.000 2.356 126 K HA 0.167 4.566 4.320 0.131 0.000 0.195 126 K C 0.325 176.960 176.600 0.058 0.000 1.037 126 K CA 0.571 56.888 56.287 0.050 0.000 1.014 126 K CB 1.021 33.556 32.500 0.059 0.000 0.815 126 K HN 0.123 nan 8.250 nan 0.000 0.507 127 S N 0.161 115.888 115.700 0.045 0.000 2.547 127 S HA 0.257 4.805 4.470 0.131 0.000 0.281 127 S C 0.372 174.993 174.600 0.035 0.000 1.118 127 S CA -0.838 57.390 58.200 0.047 0.000 0.947 127 S CB 1.372 64.593 63.200 0.034 0.000 1.053 127 S HN -0.126 nan 8.310 nan 0.000 0.482 128 K N 3.332 123.756 120.400 0.039 0.000 2.062 128 K HA 0.072 4.470 4.320 0.131 0.000 0.205 128 K C 1.856 178.470 176.600 0.025 0.000 1.051 128 K CA 1.230 57.536 56.287 0.032 0.000 0.941 128 K CB -0.826 31.695 32.500 0.035 0.000 0.719 128 K HN 0.682 nan 8.250 nan 0.000 0.440 129 L N 0.879 122.118 121.223 0.026 0.000 1.989 129 L HA -0.191 4.228 4.340 0.131 0.000 0.211 129 L C 2.513 179.384 176.870 0.002 0.000 1.071 129 L CA 1.321 56.169 54.840 0.015 0.000 0.749 129 L CB -0.574 41.495 42.059 0.017 0.000 0.890 129 L HN 0.067 nan 8.230 nan 0.000 0.431 130 I N -0.251 120.318 120.570 -0.002 0.000 2.163 130 I HA -0.239 4.010 4.170 0.131 0.000 0.243 130 I C 2.684 178.803 176.117 0.003 0.000 1.085 130 I CA 1.524 62.819 61.300 -0.008 0.000 1.347 130 I CB -1.151 36.842 38.000 -0.012 0.000 1.044 130 I HN 0.339 nan 8.210 nan 0.000 0.408 131 G N 0.653 109.460 108.800 0.011 0.000 2.469 131 G HA2 -0.276 3.763 3.960 0.131 0.000 0.220 131 G HA3 -0.276 3.763 3.960 0.131 0.000 0.220 131 G C 1.830 176.739 174.900 0.016 0.000 1.136 131 G CA 1.014 46.124 45.100 0.016 0.000 0.759 131 G HN 0.523 nan 8.290 nan 0.000 0.562 132 A N 0.968 123.796 122.820 0.013 0.000 1.897 132 A HA 0.416 4.814 4.320 0.131 0.000 0.215 132 A C 2.821 180.410 177.584 0.009 0.000 1.181 132 A CA 1.925 53.970 52.037 0.013 0.000 0.620 132 A CB -0.739 18.267 19.000 0.012 0.000 0.821 132 A HN 0.782 nan 8.150 nan 0.000 0.443 133 A N 0.598 123.418 122.820 -0.000 0.000 1.940 133 A HA -0.147 4.252 4.320 0.131 0.000 0.219 133 A C 2.530 180.117 177.584 0.004 0.000 1.176 133 A CA 2.504 54.536 52.037 -0.008 0.000 0.631 133 A CB -1.046 17.941 19.000 -0.022 0.000 0.814 133 A HN 1.028 nan 8.150 nan 0.000 0.446 134 S N -0.165 115.542 115.700 0.012 0.000 2.370 134 S HA -0.172 4.377 4.470 0.131 0.000 0.226 134 S C 1.746 176.367 174.600 0.036 0.000 1.033 134 S CA 1.613 59.828 58.200 0.024 0.000 1.011 134 S CB -0.629 62.586 63.200 0.024 0.000 0.852 134 S HN 0.280 nan 8.310 nan 0.000 0.457 135 I N 1.790 122.380 120.570 0.033 0.000 2.179 135 I HA -0.091 4.157 4.170 0.131 0.000 0.242 135 I C 2.615 178.764 176.117 0.054 0.000 1.088 135 I CA 0.752 62.077 61.300 0.041 0.000 1.357 135 I CB -0.688 37.332 38.000 0.034 0.000 1.051 135 I HN 0.177 nan 8.210 nan 0.000 0.409 136 V N 0.655 120.595 119.914 0.043 0.000 2.287 136 V HA -0.330 3.869 4.120 0.131 0.000 0.248 136 V C 2.668 178.813 176.094 0.085 0.000 1.053 136 V CA 2.002 64.333 62.300 0.051 0.000 1.027 136 V CB -1.367 30.460 31.823 0.006 0.000 0.646 136 V HN 0.506 nan 8.190 nan 0.000 0.447 137 A N 0.115 122.970 122.820 0.059 0.000 1.877 137 A HA -0.282 4.117 4.320 0.131 0.000 0.216 137 A C 2.231 179.902 177.584 0.146 0.000 1.186 137 A CA 2.447 54.536 52.037 0.087 0.000 0.620 137 A CB -0.550 18.480 19.000 0.051 0.000 0.822 137 A HN 0.483 nan 8.150 nan 0.000 0.443 138 K N -0.030 120.438 120.400 0.113 0.000 2.002 138 K HA -0.084 4.315 4.320 0.131 0.000 0.209 138 K C 1.720 178.393 176.600 0.122 0.000 1.048 138 K CA 2.107 58.464 56.287 0.116 0.000 0.930 138 K CB -0.906 31.645 32.500 0.086 0.000 0.714 138 K HN 0.190 nan 8.250 nan 0.000 0.438 139 V N 0.821 120.803 119.914 0.114 0.000 2.295 139 V HA -0.190 4.009 4.120 0.131 0.000 0.246 139 V C 2.202 178.365 176.094 0.115 0.000 1.049 139 V CA 2.040 64.399 62.300 0.099 0.000 1.024 139 V CB -0.698 31.178 31.823 0.087 0.000 0.648 139 V HN 0.328 nan 8.190 nan 0.000 0.447 140 F N 1.046 121.009 119.950 0.021 0.000 2.126 140 F HA -0.214 4.390 4.527 0.128 0.000 0.299 140 F C 2.668 178.478 175.800 0.018 0.000 1.096 140 F CA 2.265 60.272 58.000 0.012 0.000 1.255 140 F CB -0.197 38.806 39.000 0.005 0.000 0.997 140 F HN -0.071 nan 8.300 nan 0.000 0.479 141 R N 0.283 120.908 120.500 0.210 0.000 2.075 141 R HA -0.158 4.261 4.340 0.131 0.000 0.232 141 R C 1.938 178.261 176.300 0.038 0.000 1.126 141 R CA 1.977 58.151 56.100 0.123 0.000 0.963 141 R CB -0.488 29.911 30.300 0.165 0.000 0.858 141 R HN 0.224 nan 8.270 nan 0.000 0.435 142 D N 0.137 120.573 120.400 0.059 0.000 2.123 142 D HA -0.164 4.554 4.640 0.131 0.000 0.196 142 D C 1.993 178.291 176.300 -0.003 0.000 0.992 142 D CA 1.151 55.184 54.000 0.054 0.000 0.833 142 D CB -0.153 40.685 40.800 0.064 0.000 0.954 142 D HN 0.105 nan 8.370 nan 0.000 0.455 143 R N 0.417 120.869 120.500 -0.079 0.000 2.094 143 R HA -0.070 4.349 4.340 0.131 0.000 0.239 143 R C 2.518 178.704 176.300 -0.191 0.000 1.137 143 R CA 0.693 56.702 56.100 -0.152 0.000 0.943 143 R CB -0.801 29.340 30.300 -0.265 0.000 0.850 143 R HN 0.219 nan 8.270 nan 0.000 0.433 144 L N -0.408 120.652 121.223 -0.271 0.000 2.043 144 L HA -0.263 4.156 4.340 0.131 0.000 0.212 144 L C 2.213 179.006 176.870 -0.128 0.000 1.075 144 L CA 1.234 55.912 54.840 -0.270 0.000 0.752 144 L CB -0.448 41.496 42.059 -0.191 0.000 0.891 144 L HN 0.280 nan 8.230 nan 0.000 0.432 145 M N -0.992 118.633 119.600 0.042 0.000 2.156 145 M HA -0.104 4.455 4.480 0.131 0.000 0.264 145 M C 2.509 178.943 176.300 0.223 0.000 1.067 145 M CA 1.345 56.757 55.300 0.187 0.000 1.131 145 M CB -1.250 31.446 32.600 0.160 0.000 1.368 145 M HN 0.118 nan 8.290 nan 0.000 0.416 146 S N 1.002 116.788 115.700 0.142 0.000 2.370 146 S HA -0.198 4.350 4.470 0.131 0.000 0.226 146 S C 1.740 176.431 174.600 0.153 0.000 1.033 146 S CA 1.744 60.053 58.200 0.181 0.000 1.011 146 S CB -0.467 62.791 63.200 0.095 0.000 0.852 146 S HN 0.650 nan 8.310 nan 0.000 0.457 147 E N 0.286 120.481 120.200 -0.008 0.000 2.347 147 E HA -0.078 4.350 4.350 0.131 0.000 0.196 147 E C 1.417 177.943 176.600 -0.124 0.000 1.008 147 E CA 0.624 56.958 56.400 -0.110 0.000 0.852 147 E CB -0.336 29.223 29.700 -0.236 0.000 0.783 147 E HN 0.583 nan 8.360 nan 0.000 0.505 148 F N 0.530 120.498 119.950 0.030 0.000 2.325 148 F HA -0.067 4.537 4.527 0.128 0.000 0.299 148 F C 2.421 178.434 175.800 0.354 0.000 1.090 148 F CA 1.060 59.106 58.000 0.077 0.000 1.392 148 F CB -0.095 38.794 39.000 -0.185 0.000 1.053 148 F HN 0.212 nan 8.300 nan 0.000 0.521 149 H N 0.733 120.084 119.070 0.468 0.000 2.353 149 H HA -0.095 4.540 4.556 0.130 0.000 0.300 149 H C 2.254 177.711 175.328 0.215 0.000 1.090 149 H CA 1.828 58.124 56.048 0.413 0.000 1.327 149 H CB -0.081 29.865 29.762 0.306 0.000 1.383 149 H HN 0.033 nan 8.280 nan 0.000 0.508 150 R N -0.625 119.851 120.500 -0.041 0.000 2.096 150 R HA -0.127 4.292 4.340 0.131 0.000 0.235 150 R C 2.542 178.756 176.300 -0.144 0.000 1.127 150 R CA 1.637 57.639 56.100 -0.163 0.000 0.968 150 R CB -0.254 29.981 30.300 -0.108 0.000 0.861 150 R HN 0.422 nan 8.270 nan 0.000 0.440 151 M N -0.339 119.190 119.600 -0.119 0.000 2.288 151 M HA -0.080 4.478 4.480 0.131 0.000 0.266 151 M C -0.240 175.818 176.300 -0.403 0.000 1.072 151 M CA 1.486 56.603 55.300 -0.306 0.000 1.132 151 M CB 0.592 32.935 32.600 -0.428 0.000 1.386 151 M HN -0.018 nan 8.290 nan 0.000 0.432 152 Y N -0.696 119.719 120.300 0.193 0.000 2.787 152 Y HA 0.352 4.979 4.550 0.129 0.000 0.352 152 Y C -2.070 173.974 175.900 0.240 0.000 1.027 152 Y CA -2.491 55.765 58.100 0.260 0.000 1.219 152 Y CB -0.044 38.633 38.460 0.361 0.000 1.110 152 Y HN 0.108 nan 8.280 nan 0.000 0.614 153 P HA -0.218 nan 4.420 nan 0.000 0.217 153 P C 1.240 178.631 177.300 0.151 0.000 1.148 153 P CA 1.585 64.684 63.100 -0.001 0.000 0.834 153 P CB 0.403 32.096 31.700 -0.012 0.000 0.783 154 Q N -1.908 118.023 119.800 0.218 0.000 2.515 154 Q HA 0.048 4.467 4.340 0.131 0.000 0.212 154 Q C 0.044 175.974 176.000 -0.116 0.000 0.970 154 Q CA 0.643 56.480 55.803 0.056 0.000 0.941 154 Q CB -0.311 28.421 28.738 -0.010 0.000 0.998 154 Q HN 0.376 nan 8.270 nan 0.000 0.518 155 F N 0.635 120.637 119.950 0.087 0.000 2.449 155 F HA 0.166 4.775 4.527 0.135 0.000 0.342 155 F C 0.542 176.283 175.800 -0.098 0.000 1.127 155 F CA -0.975 56.927 58.000 -0.163 0.000 0.975 155 F CB 1.580 40.160 39.000 -0.701 0.000 1.146 155 F HN -0.199 nan 8.300 nan 0.000 0.444 156 S N 2.187 117.853 115.700 -0.056 0.000 3.864 156 S HA 0.068 4.616 4.470 0.131 0.000 0.202 156 S C 0.975 175.067 174.600 -0.847 0.000 1.402 156 S CA -0.354 57.653 58.200 -0.322 0.000 1.072 156 S CB -1.061 61.913 63.200 -0.377 0.000 1.383 156 S HN 0.502 nan 8.310 nan 0.000 0.458 157 F N 2.514 122.356 119.950 -0.179 0.000 2.365 157 F HA -0.089 4.518 4.527 0.134 0.000 0.300 157 F C 2.636 178.324 175.800 -0.187 0.000 1.090 157 F CA 0.851 58.728 58.000 -0.205 0.000 1.408 157 F CB -0.628 38.469 39.000 0.163 0.000 1.060 157 F HN 0.637 nan 8.300 nan 0.000 0.534 158 H N -0.618 118.395 119.070 -0.096 0.000 2.524 158 H HA 0.039 4.674 4.556 0.130 0.000 0.282 158 H C 1.292 176.538 175.328 -0.136 0.000 1.016 158 H CA 1.056 57.041 56.048 -0.104 0.000 1.270 158 H CB -0.332 29.306 29.762 -0.206 0.000 1.394 158 H HN 0.276 nan 8.280 nan 0.000 0.568 159 K N 0.434 120.396 120.400 -0.731 0.000 2.214 159 K HA 0.018 4.416 4.320 0.131 0.000 0.210 159 K C 1.938 178.414 176.600 -0.207 0.000 1.036 159 K CA 0.709 56.708 56.287 -0.480 0.000 0.958 159 K CB -0.081 32.072 32.500 -0.577 0.000 0.973 159 K HN 0.477 nan 8.250 nan 0.000 0.466 160 H N 0.688 119.718 119.070 -0.066 0.000 2.551 160 H HA 0.255 4.890 4.556 0.130 0.000 0.266 160 H C -0.083 175.378 175.328 0.221 0.000 0.977 160 H CA 0.059 56.148 56.048 0.069 0.000 1.163 160 H CB 0.097 29.900 29.762 0.069 0.000 1.381 160 H HN -0.052 nan 8.280 nan 0.000 0.581 161 K N 0.033 120.597 120.400 0.274 0.000 3.048 161 K HA -0.217 4.181 4.320 0.131 0.000 0.274 161 K C 1.304 178.142 176.600 0.396 0.000 1.098 161 K CA 0.998 57.494 56.287 0.349 0.000 0.807 161 K CB -2.319 30.403 32.500 0.370 0.000 1.217 161 K HN 0.964 nan 8.250 nan 0.000 0.477 162 G N -1.437 107.743 108.800 0.633 0.000 2.176 162 G HA2 -0.379 3.659 3.960 0.131 0.000 0.253 162 G HA3 -0.379 3.659 3.960 0.131 0.000 0.253 162 G C 0.313 175.418 174.900 0.342 0.000 0.979 162 G CA 0.438 45.770 45.100 0.387 0.000 0.641 162 G HN 0.322 nan 8.290 nan 0.000 0.530 163 Y N 0.209 120.711 120.300 0.337 0.000 2.335 163 Y HA 0.392 5.023 4.550 0.135 0.000 0.348 163 Y C 1.557 177.626 175.900 0.281 0.000 1.280 163 Y CA 0.424 58.686 58.100 0.271 0.000 1.504 163 Y CB 0.615 39.189 38.460 0.190 0.000 1.366 163 Y HN 0.299 nan 8.280 nan 0.000 0.621 164 A N 1.253 124.275 122.820 0.335 0.000 3.033 164 A HA 0.160 4.559 4.320 0.131 0.000 0.250 164 A C 0.495 178.148 177.584 0.115 0.000 1.633 164 A CA -0.085 52.042 52.037 0.150 0.000 1.290 164 A CB -1.910 17.153 19.000 0.105 0.000 1.048 164 A HN 0.696 nan 8.150 nan 0.000 0.648 165 T N -2.666 111.970 114.554 0.138 0.000 2.828 165 T HA 0.229 4.658 4.350 0.131 0.000 0.290 165 T C 1.147 175.877 174.700 0.050 0.000 1.019 165 T CA -0.501 61.657 62.100 0.096 0.000 1.031 165 T CB 0.899 69.844 68.868 0.128 0.000 1.001 165 T HN 0.247 nan 8.240 nan 0.000 0.531 166 K N 0.778 121.203 120.400 0.042 0.000 2.020 166 K HA -0.158 4.241 4.320 0.131 0.000 0.212 166 K C 2.144 178.758 176.600 0.024 0.000 1.050 166 K CA 2.003 58.304 56.287 0.022 0.000 0.929 166 K CB -0.653 31.859 32.500 0.020 0.000 0.714 166 K HN 0.856 nan 8.250 nan 0.000 0.443 167 E N 0.234 120.463 120.200 0.049 0.000 2.106 167 E HA -0.165 4.263 4.350 0.131 0.000 0.192 167 E C 2.006 178.648 176.600 0.071 0.000 0.984 167 E CA 1.311 57.746 56.400 0.058 0.000 0.806 167 E CB -0.222 29.530 29.700 0.088 0.000 0.750 167 E HN 0.508 nan 8.360 nan 0.000 0.458 168 H N -0.565 118.422 119.070 -0.139 0.000 2.319 168 H HA -0.106 4.527 4.556 0.130 0.000 0.299 168 H C 1.713 176.982 175.328 -0.097 0.000 1.092 168 H CA 1.190 57.058 56.048 -0.300 0.000 1.302 168 H CB 0.116 29.466 29.762 -0.688 0.000 1.373 168 H HN 0.171 nan 8.280 nan 0.000 0.497 169 L N 1.019 122.202 121.223 -0.067 0.000 2.046 169 L HA -0.188 4.231 4.340 0.131 0.000 0.208 169 L C 2.115 178.953 176.870 -0.054 0.000 1.077 169 L CA 1.199 55.974 54.840 -0.109 0.000 0.747 169 L CB -1.238 40.769 42.059 -0.088 0.000 0.896 169 L HN 0.423 nan 8.230 nan 0.000 0.432 170 N N 0.521 119.202 118.700 -0.030 0.000 2.037 170 N HA -0.237 4.582 4.740 0.131 0.000 0.196 170 N C 1.752 177.224 175.510 -0.062 0.000 1.034 170 N CA 1.511 54.540 53.050 -0.036 0.000 0.861 170 N CB -0.205 38.267 38.487 -0.025 0.000 1.039 170 N HN 0.424 nan 8.380 nan 0.000 0.427 171 E N 0.280 120.434 120.200 -0.077 0.000 2.051 171 E HA -0.095 4.333 4.350 0.131 0.000 0.192 171 E C 2.118 178.606 176.600 -0.186 0.000 0.991 171 E CA 0.774 57.026 56.400 -0.246 0.000 0.799 171 E CB -0.144 29.338 29.700 -0.363 0.000 0.748 171 E HN 0.371 nan 8.360 nan 0.000 0.449 172 I N 0.888 121.499 120.570 0.068 0.000 2.163 172 I HA -0.322 3.927 4.170 0.131 0.000 0.243 172 I C 2.483 178.627 176.117 0.045 0.000 1.085 172 I CA 1.331 62.720 61.300 0.148 0.000 1.347 172 I CB -0.354 37.618 38.000 -0.046 0.000 1.044 172 I HN 0.066 nan 8.210 nan 0.000 0.408 173 R N 0.751 121.242 120.500 -0.014 0.000 2.075 173 R HA -0.183 4.236 4.340 0.131 0.000 0.232 173 R C 2.353 178.646 176.300 -0.012 0.000 1.126 173 R CA 1.378 57.467 56.100 -0.017 0.000 0.963 173 R CB -0.320 29.963 30.300 -0.029 0.000 0.858 173 R HN 0.372 nan 8.270 nan 0.000 0.435 174 K N 0.455 120.835 120.400 -0.034 0.000 2.076 174 K HA -0.043 4.356 4.320 0.131 0.000 0.204 174 K C 1.376 177.965 176.600 -0.018 0.000 1.051 174 K CA 1.262 57.527 56.287 -0.036 0.000 0.949 174 K CB 0.184 32.645 32.500 -0.065 0.000 0.726 174 K HN 0.126 nan 8.250 nan 0.000 0.443 175 N N -0.126 118.559 118.700 -0.026 0.000 2.368 175 N HA 0.088 4.906 4.740 0.131 0.000 0.178 175 N C 0.189 175.814 175.510 0.192 0.000 1.076 175 N CA 0.938 54.016 53.050 0.047 0.000 0.889 175 N CB 1.208 39.639 38.487 -0.093 0.000 1.040 175 N HN 0.351 nan 8.380 nan 0.000 0.463 176 G N 0.826 109.753 108.800 0.211 0.000 2.617 176 G HA2 -0.159 3.880 3.960 0.131 0.000 0.686 176 G HA3 -0.159 3.880 3.960 0.131 0.000 0.686 176 G C -0.677 174.416 174.900 0.323 0.000 1.214 176 G CA -0.845 44.386 45.100 0.220 0.000 0.796 176 G HN -0.008 nan 8.290 nan 0.000 0.654 177 V N 2.100 122.146 119.914 0.220 0.000 2.655 177 V HA 0.378 4.576 4.120 0.131 0.000 0.300 177 V C 1.372 177.746 176.094 0.465 0.000 1.044 177 V CA 0.154 62.617 62.300 0.272 0.000 1.095 177 V CB 0.834 32.755 31.823 0.163 0.000 0.952 177 V HN 0.649 nan 8.190 nan 0.000 0.485 178 L N 6.028 127.503 121.223 0.420 0.000 2.400 178 L HA 0.401 4.820 4.340 0.131 0.000 0.264 178 L C -1.552 175.180 176.870 -0.231 0.000 1.061 178 L CA -1.726 53.072 54.840 -0.070 0.000 0.799 178 L CB 0.944 42.587 42.059 -0.693 0.000 1.240 178 L HN 0.386 nan 8.230 nan 0.000 0.461 179 P HA -0.047 nan 4.420 nan 0.000 0.229 179 P C 1.331 178.404 177.300 -0.380 0.000 1.160 179 P CA 0.836 63.557 63.100 -0.632 0.000 0.777 179 P CB 0.101 31.407 31.700 -0.656 0.000 0.814 180 I N -4.986 115.303 120.570 -0.468 0.000 3.428 180 I HA 0.080 4.329 4.170 0.131 0.000 0.286 180 I C 0.546 176.334 176.117 -0.547 0.000 1.287 180 I CA 0.063 61.037 61.300 -0.542 0.000 1.396 180 I CB -1.041 36.463 38.000 -0.828 0.000 1.062 180 I HN -0.126 nan 8.210 nan 0.000 0.471 181 H N 2.068 120.934 119.070 -0.339 0.000 2.771 181 H HA 0.318 4.951 4.556 0.129 0.000 0.364 181 H C -0.083 175.099 175.328 -0.243 0.000 1.133 181 H CA -0.219 55.682 56.048 -0.245 0.000 1.423 181 H CB 0.545 30.227 29.762 -0.133 0.000 1.425 181 H HN 0.157 nan 8.280 nan 0.000 0.606 182 R N 3.182 123.588 120.500 -0.158 0.000 2.325 182 R HA 0.059 4.478 4.340 0.131 0.000 0.323 182 R C 0.663 176.885 176.300 -0.130 0.000 1.177 182 R CA -0.148 55.760 56.100 -0.320 0.000 1.018 182 R CB 0.213 29.989 30.300 -0.874 0.000 1.070 182 R HN 0.564 nan 8.270 nan 0.000 0.495 183 L N 1.114 122.312 121.223 -0.042 0.000 2.362 183 L HA -0.132 4.286 4.340 0.131 0.000 0.219 183 L C 1.869 178.772 176.870 0.056 0.000 1.134 183 L CA 1.096 55.956 54.840 0.033 0.000 0.807 183 L CB -0.282 41.814 42.059 0.063 0.000 0.927 183 L HN 0.611 nan 8.230 nan 0.000 0.447 184 S N -1.434 114.319 115.700 0.087 0.000 2.558 184 S HA 0.076 4.625 4.470 0.131 0.000 0.217 184 S C 0.535 175.307 174.600 0.287 0.000 0.975 184 S CA -0.332 57.960 58.200 0.153 0.000 0.912 184 S CB -0.201 63.093 63.200 0.157 0.000 0.776 184 S HN 0.038 nan 8.310 nan 0.000 0.526 185 F N 3.143 123.080 119.950 -0.021 0.000 2.427 185 F HA 0.403 5.008 4.527 0.130 0.000 0.352 185 F C 1.666 177.445 175.800 -0.034 0.000 1.100 185 F CA -1.946 56.040 58.000 -0.023 0.000 1.191 185 F CB 0.768 39.755 39.000 -0.022 0.000 1.128 185 F HN 0.215 nan 8.300 nan 0.000 0.533 186 E N 4.019 124.246 120.200 0.045 0.000 2.065 186 E HA -0.218 4.211 4.350 0.131 0.000 0.201 186 E C -0.903 175.699 176.600 0.004 0.000 1.016 186 E CA 1.712 58.114 56.400 0.004 0.000 0.818 186 E CB -0.627 29.050 29.700 -0.037 0.000 0.749 186 E HN 0.383 nan 8.360 nan 0.000 0.453 187 P HA -0.070 nan 4.420 nan 0.000 0.225 187 P C 1.346 178.613 177.300 -0.056 0.000 1.156 187 P CA 0.721 63.803 63.100 -0.031 0.000 0.787 187 P CB 0.126 31.802 31.700 -0.039 0.000 0.802 188 V N -0.317 119.575 119.914 -0.036 0.000 2.346 188 V HA -0.161 4.037 4.120 0.131 0.000 0.244 188 V C 2.371 178.441 176.094 -0.039 0.000 1.037 188 V CA 1.175 63.426 62.300 -0.081 0.000 1.029 188 V CB -1.244 30.543 31.823 -0.061 0.000 0.663 188 V HN 0.028 nan 8.190 nan 0.000 0.454 189 L N 1.427 122.650 121.223 -0.000 0.000 2.043 189 L HA -0.238 4.181 4.340 0.131 0.000 0.212 189 L C 2.604 179.461 176.870 -0.021 0.000 1.075 189 L CA 2.506 57.345 54.840 -0.003 0.000 0.752 189 L CB -0.723 41.342 42.059 0.010 0.000 0.891 189 L HN 0.656 nan 8.230 nan 0.000 0.432 190 E N -1.558 118.626 120.200 -0.026 0.000 2.268 190 E HA -0.203 4.226 4.350 0.131 0.000 0.195 190 E C 1.670 178.249 176.600 -0.036 0.000 0.995 190 E CA 1.080 57.462 56.400 -0.030 0.000 0.836 190 E CB -0.339 29.343 29.700 -0.029 0.000 0.763 190 E HN 0.383 nan 8.360 nan 0.000 0.491 191 L N 0.322 121.518 121.223 -0.045 0.000 2.554 191 L HA 0.236 4.655 4.340 0.131 0.000 0.225 191 L C 0.510 177.354 176.870 -0.044 0.000 1.104 191 L CA 0.131 54.944 54.840 -0.047 0.000 0.866 191 L CB -0.171 41.851 42.059 -0.062 0.000 1.047 191 L HN 0.209 nan 8.230 nan 0.000 0.468 192 L N 0.092 121.288 121.223 -0.044 0.000 2.417 192 L HA 0.419 4.838 4.340 0.131 0.000 0.268 192 L C 0.557 177.394 176.870 -0.055 0.000 1.158 192 L CA 0.276 55.085 54.840 -0.053 0.000 0.819 192 L CB 0.944 42.981 42.059 -0.037 0.000 1.112 192 L HN 0.315 nan 8.230 nan 0.000 0.458 193 T N -0.738 113.771 114.554 -0.075 0.000 2.908 193 T HA 0.268 4.696 4.350 0.131 0.000 0.290 193 T C 0.704 175.369 174.700 -0.059 0.000 1.034 193 T CA -0.683 61.382 62.100 -0.058 0.000 1.010 193 T CB 1.236 70.072 68.868 -0.053 0.000 1.068 193 T HN 0.657 nan 8.240 nan 0.000 0.481 194 D N 0.670 121.053 120.400 -0.029 0.000 2.160 194 D HA -0.245 4.474 4.640 0.131 0.000 0.189 194 D C 1.463 177.771 176.300 0.014 0.000 1.003 194 D CA 2.015 56.017 54.000 0.003 0.000 0.846 194 D CB -0.108 40.699 40.800 0.011 0.000 0.949 194 D HN 0.848 nan 8.370 nan 0.000 0.446 195 D N 0.154 120.548 120.400 -0.010 0.000 2.126 195 D HA -0.208 4.511 4.640 0.131 0.000 0.190 195 D C 2.412 178.674 176.300 -0.064 0.000 1.001 195 D CA 0.966 54.955 54.000 -0.018 0.000 0.841 195 D CB -0.241 40.544 40.800 -0.024 0.000 0.949 195 D HN 0.206 nan 8.370 nan 0.000 0.446 196 L N 0.574 121.714 121.223 -0.139 0.000 2.083 196 L HA -0.097 4.322 4.340 0.131 0.000 0.209 196 L C 2.409 178.997 176.870 -0.470 0.000 1.083 196 L CA 1.113 55.761 54.840 -0.319 0.000 0.752 196 L CB -0.842 40.987 42.059 -0.384 0.000 0.899 196 L HN 0.130 nan 8.230 nan 0.000 0.433 197 L N -0.243 120.838 121.223 -0.237 0.000 1.994 197 L HA -0.174 4.245 4.340 0.131 0.000 0.208 197 L C 2.712 179.715 176.870 0.221 0.000 1.071 197 L CA 1.728 56.555 54.840 -0.021 0.000 0.745 197 L CB -0.664 41.462 42.059 0.113 0.000 0.892 197 L HN 0.246 nan 8.230 nan 0.000 0.431 198 R N -0.529 120.111 120.500 0.235 0.000 2.105 198 R HA -0.220 4.198 4.340 0.131 0.000 0.239 198 R C 2.190 178.530 176.300 0.066 0.000 1.135 198 R CA 1.584 57.783 56.100 0.164 0.000 0.967 198 R CB -0.553 29.831 30.300 0.139 0.000 0.861 198 R HN 0.585 nan 8.270 nan 0.000 0.442 199 E N 0.408 120.627 120.200 0.033 0.000 2.051 199 E HA -0.187 4.241 4.350 0.131 0.000 0.192 199 E C 1.619 178.337 176.600 0.196 0.000 0.991 199 E CA 1.021 57.451 56.400 0.050 0.000 0.799 199 E CB -0.009 29.694 29.700 0.004 0.000 0.748 199 E HN 0.128 nan 8.360 nan 0.000 0.449 200 F N 0.384 120.391 119.950 0.096 0.000 2.091 200 F HA -0.215 4.390 4.527 0.129 0.000 0.299 200 F C 2.270 178.149 175.800 0.132 0.000 1.103 200 F CA 0.968 59.033 58.000 0.109 0.000 1.228 200 F CB -1.249 37.831 39.000 0.133 0.000 0.984 200 F HN 0.184 nan 8.300 nan 0.000 0.477 201 F N 1.379 121.395 119.950 0.110 0.000 2.113 201 F HA -0.092 4.521 4.527 0.142 0.000 0.297 201 F C 2.512 178.249 175.800 -0.105 0.000 1.103 201 F CA 2.009 59.947 58.000 -0.102 0.000 1.248 201 F CB -1.235 37.432 39.000 -0.555 0.000 0.999 201 F HN 0.096 nan 8.300 nan 0.000 0.475 202 E N 0.671 120.757 120.200 -0.190 0.000 2.110 202 E HA -0.228 4.201 4.350 0.131 0.000 0.193 202 E C 2.080 178.596 176.600 -0.140 0.000 0.988 202 E CA 1.768 58.006 56.400 -0.271 0.000 0.804 202 E CB -1.025 28.576 29.700 -0.164 0.000 0.745 202 E HN 0.572 nan 8.360 nan 0.000 0.458 203 K N -1.397 118.994 120.400 -0.016 0.000 2.525 203 K HA 0.207 4.606 4.320 0.131 0.000 0.192 203 K C 1.274 177.878 176.600 0.007 0.000 1.029 203 K CA 0.379 56.674 56.287 0.013 0.000 1.029 203 K CB 0.256 32.801 32.500 0.076 0.000 0.814 203 K HN 0.504 nan 8.250 nan 0.000 0.503 204 G N 1.437 110.238 108.800 0.002 0.000 2.147 204 G HA2 -0.261 3.778 3.960 0.131 0.000 0.244 204 G HA3 -0.261 3.778 3.960 0.131 0.000 0.244 204 G C 0.597 175.531 174.900 0.057 0.000 1.005 204 G CA 0.044 45.160 45.100 0.028 0.000 0.713 204 G HN 0.265 nan 8.290 nan 0.000 0.515 205 L N -0.394 120.871 121.223 0.070 0.000 2.341 205 L HA 0.337 4.756 4.340 0.131 0.000 0.214 205 L C 1.636 178.492 176.870 -0.023 0.000 1.115 205 L CA 1.162 55.996 54.840 -0.010 0.000 0.820 205 L CB -0.205 41.797 42.059 -0.094 0.000 0.944 205 L HN 0.626 nan 8.230 nan 0.000 0.452 206 I N -4.390 116.238 120.570 0.096 0.000 2.828 206 I HA 0.445 4.694 4.170 0.131 0.000 0.302 206 I C 0.242 176.451 176.117 0.154 0.000 1.101 206 I CA -0.879 60.474 61.300 0.088 0.000 1.031 206 I CB 1.981 40.051 38.000 0.117 0.000 1.231 206 I HN -0.146 nan 8.210 nan 0.000 0.427 207 S N 1.919 117.664 115.700 0.075 0.000 2.584 207 S HA 0.067 4.616 4.470 0.131 0.000 0.270 207 S C 0.906 175.472 174.600 -0.057 0.000 1.346 207 S CA 0.235 58.476 58.200 0.069 0.000 1.018 207 S CB 1.340 64.555 63.200 0.024 0.000 0.899 207 S HN 0.950 nan 8.310 nan 0.000 0.542 208 E N 1.624 121.780 120.200 -0.073 0.000 2.058 208 E HA -0.270 4.159 4.350 0.131 0.000 0.194 208 E C 1.373 177.878 176.600 -0.159 0.000 0.997 208 E CA 1.639 57.833 56.400 -0.344 0.000 0.801 208 E CB -0.274 29.417 29.700 -0.015 0.000 0.746 208 E HN 0.724 nan 8.360 nan 0.000 0.450 209 N N 0.689 119.354 118.700 -0.057 0.000 2.069 209 N HA -0.203 4.616 4.740 0.131 0.000 0.191 209 N C 1.849 177.321 175.510 -0.062 0.000 1.031 209 N CA 1.246 54.272 53.050 -0.040 0.000 0.852 209 N CB -0.515 37.966 38.487 -0.010 0.000 1.018 209 N HN 0.195 nan 8.380 nan 0.000 0.423 210 R N -0.175 120.290 120.500 -0.058 0.000 2.073 210 R HA -0.112 4.307 4.340 0.131 0.000 0.234 210 R C 2.161 178.430 176.300 -0.051 0.000 1.134 210 R CA 1.091 57.159 56.100 -0.053 0.000 0.952 210 R CB -0.450 29.829 30.300 -0.034 0.000 0.850 210 R HN 0.217 nan 8.270 nan 0.000 0.433 211 F N 1.800 121.614 119.950 -0.226 0.000 2.095 211 F HA -0.236 4.362 4.527 0.119 0.000 0.298 211 F C 2.182 177.868 175.800 -0.190 0.000 1.104 211 F CA 2.243 60.090 58.000 -0.254 0.000 1.232 211 F CB -0.411 38.215 39.000 -0.622 0.000 0.987 211 F HN 0.150 nan 8.300 nan 0.000 0.475 212 E N -0.066 119.926 120.200 -0.346 0.000 2.072 212 E HA -0.208 4.221 4.350 0.131 0.000 0.191 212 E C 2.364 178.790 176.600 -0.290 0.000 0.985 212 E CA 0.991 57.169 56.400 -0.369 0.000 0.801 212 E CB -0.077 29.540 29.700 -0.137 0.000 0.750 212 E HN 0.283 nan 8.360 nan 0.000 0.452 213 R N 0.457 120.847 120.500 -0.182 0.000 2.073 213 R HA -0.108 4.311 4.340 0.131 0.000 0.234 213 R C 2.388 178.604 176.300 -0.139 0.000 1.134 213 R CA 0.967 56.993 56.100 -0.124 0.000 0.952 213 R CB -0.618 29.640 30.300 -0.071 0.000 0.850 213 R HN 0.354 nan 8.270 nan 0.000 0.433 214 I N 1.172 121.650 120.570 -0.154 0.000 2.315 214 I HA -0.215 4.033 4.170 0.131 0.000 0.248 214 I C 2.473 178.478 176.117 -0.186 0.000 1.117 214 I CA 0.720 61.945 61.300 -0.125 0.000 1.404 214 I CB -1.170 36.790 38.000 -0.068 0.000 1.071 214 I HN 0.087 nan 8.210 nan 0.000 0.419 215 L N 1.728 122.739 121.223 -0.354 0.000 2.042 215 L HA -0.212 4.206 4.340 0.131 0.000 0.210 215 L C 2.131 178.874 176.870 -0.212 0.000 1.076 215 L CA 1.933 56.552 54.840 -0.367 0.000 0.749 215 L CB -0.802 40.855 42.059 -0.670 0.000 0.893 215 L HN 0.212 nan 8.230 nan 0.000 0.432 216 N N -0.579 118.009 118.700 -0.187 0.000 2.216 216 N HA -0.106 4.713 4.740 0.131 0.000 0.183 216 N C 1.913 177.374 175.510 -0.081 0.000 1.017 216 N CA 1.486 54.467 53.050 -0.115 0.000 0.861 216 N CB -0.283 38.146 38.487 -0.097 0.000 0.986 216 N HN 0.396 nan 8.380 nan 0.000 0.428 217 L N 0.131 121.307 121.223 -0.078 0.000 2.056 217 L HA -0.122 4.296 4.340 0.131 0.000 0.207 217 L C 2.117 178.958 176.870 -0.048 0.000 1.078 217 L CA 0.551 55.361 54.840 -0.050 0.000 0.749 217 L CB -0.337 41.701 42.059 -0.036 0.000 0.901 217 L HN 0.111 nan 8.230 nan 0.000 0.433 218 L N 0.361 121.547 121.223 -0.062 0.000 2.017 218 L HA -0.114 4.304 4.340 0.131 0.000 0.208 218 L C 2.501 179.343 176.870 -0.047 0.000 1.073 218 L CA 2.125 56.933 54.840 -0.053 0.000 0.745 218 L CB -1.379 40.641 42.059 -0.064 0.000 0.894 218 L HN 0.182 nan 8.230 nan 0.000 0.432 219 G N -1.298 107.468 108.800 -0.056 0.000 2.440 219 G HA2 -0.275 3.764 3.960 0.131 0.000 0.218 219 G HA3 -0.275 3.764 3.960 0.131 0.000 0.218 219 G C 1.463 176.342 174.900 -0.035 0.000 1.154 219 G CA 0.773 45.846 45.100 -0.044 0.000 0.767 219 G HN 0.576 nan 8.290 nan 0.000 0.552 220 A N -0.314 122.484 122.820 -0.036 0.000 2.235 220 A HA 0.281 4.679 4.320 0.131 0.000 0.208 220 A C 1.578 179.147 177.584 -0.026 0.000 1.172 220 A CA 0.026 52.046 52.037 -0.029 0.000 0.786 220 A CB -0.196 18.787 19.000 -0.028 0.000 0.804 220 A HN 0.345 nan 8.150 nan 0.000 0.479 221 R N 0.133 120.617 120.500 -0.027 0.000 2.679 221 R HA 0.130 4.548 4.340 0.131 0.000 0.269 221 R C 0.106 176.392 176.300 -0.022 0.000 1.076 221 R CA -0.093 55.992 56.100 -0.024 0.000 1.160 221 R CB 0.190 30.475 30.300 -0.026 0.000 1.054 221 R HN 0.208 nan 8.270 nan 0.000 0.507 222 K N -1.336 119.052 120.400 -0.021 0.000 3.407 222 K HA -0.224 4.175 4.320 0.131 0.000 0.312 222 K C -0.482 176.107 176.600 -0.018 0.000 1.302 222 K CA 1.574 57.850 56.287 -0.019 0.000 0.931 222 K CB -1.730 30.759 32.500 -0.018 0.000 1.257 222 K HN 0.867 nan 8.250 nan 0.000 0.454 223 S N 0.000 115.689 115.700 -0.018 0.000 2.498 223 S HA 0.000 4.549 4.470 0.131 0.000 0.327 223 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 223 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 223 S HN 0.000 nan 8.310 nan 0.000 0.517