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 1dzz_1_P DATA FIRST_RESID 1 DATA SEQUENCE MERNKLARQI IDTCLEMTRL GLNQGTAGNV SVRYQDGMLI TPTGIPYEKL DATA SEQUENCE TESHIVFIDG NGKHEEGKLP SSEWRFHMAA YQSRPDANAV VHNHAVHCTA DATA SEQUENCE VSILNRSIPA IHFMIAAAGG NSIPCAPYAT FGTRELSEHV ALALKNRKAT DATA SEQUENCE LLQHHGLIAC EVNLEKALWL AHEVEVLAQL YLTTLAITDP VPVLSDEEIA DATA SEQUENCE VVLEKFKT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.331 55.300 0.053 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 E N 1.400 121.621 120.200 0.035 0.000 2.250 2 E HA 0.449 4.799 4.350 -0.000 0.000 0.269 2 E C 0.714 177.281 176.600 -0.055 0.000 1.018 2 E CA -0.634 55.782 56.400 0.026 0.000 0.873 2 E CB 1.569 31.273 29.700 0.005 0.000 1.134 2 E HN 0.513 nan 8.360 nan 0.000 0.403 3 R N 2.490 122.920 120.500 -0.117 0.000 2.096 3 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 3 R C 1.374 177.561 176.300 -0.189 0.000 1.139 3 R CA 2.287 58.199 56.100 -0.314 0.000 0.952 3 R CB -0.238 29.901 30.300 -0.269 0.000 0.854 3 R HN 0.605 nan 8.270 nan 0.000 0.436 4 N N 0.226 118.865 118.700 -0.102 0.000 2.166 4 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 4 N C 1.393 176.871 175.510 -0.054 0.000 1.019 4 N CA 1.077 54.086 53.050 -0.069 0.000 0.856 4 N CB -0.046 38.414 38.487 -0.045 0.000 0.993 4 N HN 0.149 nan 8.380 nan 0.000 0.426 5 K N 1.210 121.581 120.400 -0.048 0.000 2.097 5 K HA 0.072 4.392 4.320 -0.000 0.000 0.205 5 K C 2.139 178.719 176.600 -0.034 0.000 1.050 5 K CA 0.393 56.663 56.287 -0.029 0.000 0.938 5 K CB -0.685 31.806 32.500 -0.015 0.000 0.718 5 K HN 0.216 nan 8.250 nan 0.000 0.442 6 L N 0.092 121.275 121.223 -0.066 0.000 2.156 6 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 6 L C 2.230 179.067 176.870 -0.056 0.000 1.095 6 L CA 1.015 55.815 54.840 -0.067 0.000 0.770 6 L CB -0.418 41.560 42.059 -0.135 0.000 0.914 6 L HN 0.085 nan 8.230 nan 0.000 0.439 7 A N 0.016 122.792 122.820 -0.074 0.000 1.968 7 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 7 A C 2.338 179.919 177.584 -0.006 0.000 1.169 7 A CA 1.095 53.108 52.037 -0.039 0.000 0.638 7 A CB -0.330 18.642 19.000 -0.047 0.000 0.812 7 A HN 0.296 nan 8.150 nan 0.000 0.446 8 R N -0.586 119.910 120.500 -0.008 0.000 2.075 8 R HA -0.123 4.217 4.340 -0.000 0.000 0.232 8 R C 2.467 178.778 176.300 0.018 0.000 1.126 8 R CA 1.668 57.773 56.100 0.008 0.000 0.963 8 R CB -0.325 29.977 30.300 0.004 0.000 0.858 8 R HN 0.658 nan 8.270 nan 0.000 0.435 9 Q N 0.390 120.198 119.800 0.015 0.000 2.084 9 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 9 Q C 2.194 178.216 176.000 0.038 0.000 0.978 9 Q CA 1.401 57.220 55.803 0.026 0.000 0.844 9 Q CB -0.140 28.614 28.738 0.027 0.000 0.898 9 Q HN 0.373 nan 8.270 nan 0.000 0.426 10 I N 0.547 121.141 120.570 0.039 0.000 2.091 10 I HA -0.343 3.827 4.170 -0.000 0.000 0.239 10 I C 2.243 178.392 176.117 0.053 0.000 1.061 10 I CA 1.361 62.692 61.300 0.053 0.000 1.317 10 I CB -0.310 37.720 38.000 0.050 0.000 1.031 10 I HN 0.222 nan 8.210 nan 0.000 0.401 11 I N 0.578 121.178 120.570 0.050 0.000 2.194 11 I HA -0.344 3.826 4.170 -0.000 0.000 0.246 11 I C 2.027 178.179 176.117 0.058 0.000 1.093 11 I CA 1.498 62.834 61.300 0.061 0.000 1.355 11 I CB -0.513 37.524 38.000 0.061 0.000 1.046 11 I HN 0.259 nan 8.210 nan 0.000 0.413 12 D N 0.239 120.666 120.400 0.045 0.000 2.178 12 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 12 D C 2.224 178.541 176.300 0.029 0.000 0.980 12 D CA 1.436 55.458 54.000 0.037 0.000 0.842 12 D CB -0.273 40.544 40.800 0.029 0.000 0.948 12 D HN 0.287 nan 8.370 nan 0.000 0.472 13 T N -0.344 114.231 114.554 0.034 0.000 2.777 13 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 13 T C 2.246 176.953 174.700 0.011 0.000 1.040 13 T CA 0.807 62.925 62.100 0.031 0.000 1.141 13 T CB -0.542 68.358 68.868 0.053 0.000 0.868 13 T HN 0.232 nan 8.240 nan 0.000 0.444 14 C N 0.990 120.300 119.300 0.017 0.000 2.393 14 C HA -0.047 4.413 4.460 -0.000 0.000 0.276 14 C C 2.632 177.567 174.990 -0.090 0.000 1.215 14 C CA 0.405 59.413 59.018 -0.016 0.000 1.743 14 C CB -1.364 26.401 27.740 0.042 0.000 2.044 14 C HN 0.400 nan 8.230 nan 0.000 0.464 15 L N 0.695 121.905 121.223 -0.021 0.000 1.989 15 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 15 L C 2.548 179.372 176.870 -0.075 0.000 1.071 15 L CA 1.970 56.791 54.840 -0.032 0.000 0.749 15 L CB -0.998 41.095 42.059 0.057 0.000 0.890 15 L HN 0.268 nan 8.230 nan 0.000 0.431 16 E N -0.832 119.343 120.200 -0.042 0.000 2.085 16 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 16 E C 2.309 178.864 176.600 -0.075 0.000 0.994 16 E CA 1.465 57.836 56.400 -0.048 0.000 0.801 16 E CB -0.237 29.447 29.700 -0.025 0.000 0.743 16 E HN 0.341 nan 8.360 nan 0.000 0.453 17 M N -0.561 118.992 119.600 -0.080 0.000 2.108 17 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 17 M C 1.894 178.117 176.300 -0.128 0.000 1.066 17 M CA 1.974 57.223 55.300 -0.085 0.000 1.107 17 M CB -0.183 32.371 32.600 -0.077 0.000 1.356 17 M HN 0.134 nan 8.290 nan 0.000 0.406 18 T N -0.725 113.696 114.554 -0.222 0.000 2.777 18 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 18 T C 1.640 176.248 174.700 -0.154 0.000 1.040 18 T CA 1.493 63.422 62.100 -0.284 0.000 1.141 18 T CB -0.342 68.139 68.868 -0.645 0.000 0.868 18 T HN 0.436 nan 8.240 nan 0.000 0.444 19 R N 0.914 121.345 120.500 -0.116 0.000 2.081 19 R HA 0.023 4.362 4.340 -0.000 0.000 0.235 19 R C 2.112 178.380 176.300 -0.052 0.000 1.131 19 R CA 1.240 57.304 56.100 -0.061 0.000 0.960 19 R CB -0.501 29.771 30.300 -0.046 0.000 0.856 19 R HN 0.343 nan 8.270 nan 0.000 0.436 20 L N -0.139 121.044 121.223 -0.066 0.000 2.551 20 L HA 0.099 4.439 4.340 -0.000 0.000 0.228 20 L C 1.203 178.087 176.870 0.023 0.000 1.153 20 L CA 0.806 55.614 54.840 -0.053 0.000 0.851 20 L CB -0.013 41.976 42.059 -0.116 0.000 0.959 20 L HN 0.740 nan 8.230 nan 0.000 0.451 21 G N -0.390 108.409 108.800 -0.000 0.000 2.141 21 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.242 21 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.242 21 G C 0.671 175.581 174.900 0.016 0.000 0.982 21 G CA 0.307 45.416 45.100 0.014 0.000 0.662 21 G HN 0.334 nan 8.290 nan 0.000 0.527 22 L N -0.744 120.483 121.223 0.005 0.000 2.416 22 L HA 0.314 4.654 4.340 -0.000 0.000 0.216 22 L C 1.006 177.849 176.870 -0.045 0.000 1.098 22 L CA 0.589 55.429 54.840 0.001 0.000 0.840 22 L CB 0.176 42.248 42.059 0.020 0.000 0.981 22 L HN 0.228 nan 8.230 nan 0.000 0.462 23 N N 0.589 119.240 118.700 -0.082 0.000 2.399 23 N HA 0.238 4.978 4.740 -0.000 0.000 0.280 23 N C -1.254 174.185 175.510 -0.117 0.000 1.008 23 N CA -0.391 52.587 53.050 -0.121 0.000 0.894 23 N CB 1.186 39.573 38.487 -0.167 0.000 1.273 23 N HN -0.054 nan 8.380 nan 0.000 0.486 24 Q N 2.170 121.920 119.800 -0.083 0.000 2.337 24 Q HA 0.458 4.798 4.340 -0.000 0.000 0.266 24 Q C 0.831 176.814 176.000 -0.028 0.000 1.023 24 Q CA -0.569 55.208 55.803 -0.043 0.000 0.829 24 Q CB 1.870 30.594 28.738 -0.023 0.000 1.306 24 Q HN 0.867 nan 8.270 nan 0.000 0.449 25 G N 2.172 110.987 108.800 0.025 0.000 2.634 25 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.309 25 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.309 25 G C 0.538 175.474 174.900 0.060 0.000 1.265 25 G CA 0.802 45.934 45.100 0.053 0.000 0.998 25 G HN 0.800 nan 8.290 nan 0.000 0.551 26 T N -1.674 112.888 114.554 0.014 0.000 3.223 26 T HA 0.676 5.026 4.350 -0.000 0.000 0.259 26 T C 1.945 176.604 174.700 -0.069 0.000 1.015 26 T CA 0.990 63.091 62.100 0.001 0.000 0.908 26 T CB 0.582 69.447 68.868 -0.004 0.000 1.054 26 T HN 1.644 nan 8.240 nan 0.000 0.567 27 A N 1.871 124.605 122.820 -0.143 0.000 1.855 27 A HA 0.460 4.780 4.320 -0.000 0.000 0.215 27 A C 1.666 179.042 177.584 -0.348 0.000 1.191 27 A CA 0.822 52.644 52.037 -0.359 0.000 0.613 27 A CB -1.255 17.482 19.000 -0.437 0.000 0.829 27 A HN 0.680 nan 8.150 nan 0.000 0.442 28 G N -0.423 108.248 108.800 -0.214 0.000 2.606 28 G HA2 0.429 4.389 3.960 -0.000 0.000 0.252 28 G HA3 0.429 4.389 3.960 -0.000 0.000 0.252 28 G C -0.568 174.359 174.900 0.045 0.000 1.206 28 G CA 0.012 45.046 45.100 -0.110 0.000 0.861 28 G HN 0.779 nan 8.290 nan 0.000 0.561 29 N N -1.723 117.086 118.700 0.182 0.000 2.308 29 N HA 0.544 5.284 4.740 -0.000 0.000 0.283 29 N C -1.397 174.288 175.510 0.292 0.000 1.105 29 N CA -0.792 52.386 53.050 0.214 0.000 0.840 29 N CB 2.598 41.222 38.487 0.227 0.000 1.633 29 N HN 0.387 nan 8.380 nan 0.000 0.476 30 V N 0.300 120.325 119.914 0.184 0.000 2.789 30 V HA 0.865 4.985 4.120 -0.000 0.000 0.311 30 V C -0.584 175.609 176.094 0.166 0.000 1.073 30 V CA -0.570 61.867 62.300 0.228 0.000 0.921 30 V CB 1.758 33.670 31.823 0.148 0.000 1.009 30 V HN 1.031 nan 8.190 nan 0.000 0.426 31 S N 2.742 118.608 115.700 0.276 0.000 2.618 31 S HA 0.934 5.404 4.470 -0.000 0.000 0.277 31 S C -0.954 173.855 174.600 0.349 0.000 1.138 31 S CA -0.646 57.716 58.200 0.270 0.000 0.844 31 S CB 2.041 65.433 63.200 0.320 0.000 1.127 31 S HN 1.461 nan 8.310 nan 0.000 0.474 32 V N -1.062 119.015 119.914 0.271 0.000 2.876 32 V HA 0.694 4.814 4.120 -0.000 0.000 0.312 32 V C -0.130 176.003 176.094 0.066 0.000 1.085 32 V CA -1.254 61.179 62.300 0.223 0.000 0.945 32 V CB 1.641 33.547 31.823 0.139 0.000 1.017 32 V HN 1.178 nan 8.190 nan 0.000 0.428 33 R N 2.009 122.439 120.500 -0.116 0.000 2.489 33 R HA 0.348 4.688 4.340 -0.000 0.000 0.287 33 R C -1.739 174.584 176.300 0.038 0.000 1.053 33 R CA -0.122 55.765 56.100 -0.355 0.000 1.036 33 R CB 0.388 30.463 30.300 -0.375 0.000 0.966 33 R HN 0.923 nan 8.270 nan 0.000 0.432 34 Y N 4.449 124.711 120.300 -0.063 0.000 2.401 34 Y HA 0.124 4.675 4.550 0.000 0.000 0.330 34 Y C -0.209 175.763 175.900 0.120 0.000 1.071 34 Y CA -0.369 57.762 58.100 0.052 0.000 1.049 34 Y CB 1.067 39.600 38.460 0.122 0.000 1.239 34 Y HN 0.997 nan 8.280 nan 0.000 0.437 35 Q N 1.672 121.187 119.800 -0.476 0.000 1.802 35 Q HA -0.318 4.022 4.340 -0.000 0.000 0.387 35 Q C 0.295 176.236 176.000 -0.097 0.000 0.822 35 Q CA 2.012 57.583 55.803 -0.386 0.000 0.840 35 Q CB -0.870 27.506 28.738 -0.603 0.000 3.553 35 Q HN 0.915 nan 8.270 nan 0.000 0.735 36 D N 0.629 121.042 120.400 0.021 0.000 2.339 36 D HA 0.163 4.803 4.640 -0.000 0.000 0.217 36 D C 0.852 177.184 176.300 0.054 0.000 1.050 36 D CA 1.226 55.254 54.000 0.046 0.000 0.856 36 D CB 0.481 41.314 40.800 0.056 0.000 0.922 36 D HN 0.429 nan 8.370 nan 0.000 0.518 37 G N 0.390 109.244 108.800 0.089 0.000 3.420 37 G HA2 0.568 4.528 3.960 -0.000 0.000 0.183 37 G HA3 0.568 4.528 3.960 -0.000 0.000 0.183 37 G C -0.384 174.497 174.900 -0.032 0.000 1.315 37 G CA -0.045 45.022 45.100 -0.055 0.000 0.958 37 G HN 0.289 nan 8.290 nan 0.000 0.745 38 M N -0.826 118.742 119.600 -0.053 0.000 2.773 38 M HA 0.706 5.186 4.480 -0.000 0.000 0.270 38 M C -2.186 174.205 176.300 0.151 0.000 1.238 38 M CA -0.759 54.585 55.300 0.074 0.000 0.832 38 M CB 2.055 34.702 32.600 0.079 0.000 1.672 38 M HN 0.251 nan 8.290 nan 0.000 0.480 39 L N 2.213 123.551 121.223 0.191 0.000 2.296 39 L HA 0.759 5.099 4.340 -0.000 0.000 0.286 39 L C -0.944 175.974 176.870 0.079 0.000 1.023 39 L CA -0.596 54.325 54.840 0.134 0.000 0.812 39 L CB 1.927 44.014 42.059 0.046 0.000 1.223 39 L HN 0.697 nan 8.230 nan 0.000 0.421 40 I N 1.113 121.701 120.570 0.029 0.000 3.074 40 I HA 0.431 4.601 4.170 -0.000 0.000 0.310 40 I C 0.144 176.254 176.117 -0.011 0.000 1.153 40 I CA -0.375 60.915 61.300 -0.016 0.000 0.993 40 I CB 2.732 40.678 38.000 -0.090 0.000 1.237 40 I HN 0.669 nan 8.210 nan 0.000 0.443 41 T N 3.046 117.594 114.554 -0.011 0.000 2.900 41 T HA 0.380 4.730 4.350 -0.000 0.000 0.307 41 T C -2.532 172.164 174.700 -0.008 0.000 1.065 41 T CA -1.019 61.087 62.100 0.009 0.000 1.105 41 T CB 0.474 69.358 68.868 0.026 0.000 0.979 41 T HN 0.310 nan 8.240 nan 0.000 0.544 42 P HA 0.265 nan 4.420 nan 0.000 0.276 42 P C -0.044 177.244 177.300 -0.019 0.000 1.261 42 P CA -0.479 62.608 63.100 -0.021 0.000 0.800 42 P CB 0.489 32.181 31.700 -0.014 0.000 1.066 43 T N -1.029 113.513 114.554 -0.020 0.000 2.913 43 T HA 0.477 4.827 4.350 -0.000 0.000 0.287 43 T C 1.134 175.823 174.700 -0.019 0.000 1.008 43 T CA 1.113 63.211 62.100 -0.003 0.000 1.067 43 T CB -0.475 68.403 68.868 0.018 0.000 0.996 43 T HN 0.756 nan 8.240 nan 0.000 0.513 44 G N 4.139 112.929 108.800 -0.016 0.000 5.353 44 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.283 44 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.283 44 G C 0.318 175.188 174.900 -0.049 0.000 1.457 44 G CA -0.012 45.071 45.100 -0.027 0.000 0.951 44 G HN 0.973 nan 8.290 nan 0.000 0.731 45 I N 4.411 124.929 120.570 -0.086 0.000 3.045 45 I HA 0.090 4.260 4.170 -0.000 0.000 0.306 45 I C -1.487 174.567 176.117 -0.105 0.000 1.232 45 I CA -0.705 60.511 61.300 -0.140 0.000 1.415 45 I CB -0.084 37.750 38.000 -0.277 0.000 1.364 45 I HN 0.130 nan 8.210 nan 0.000 0.538 46 P HA -0.129 nan 4.420 nan 0.000 0.266 46 P C 0.404 177.641 177.300 -0.106 0.000 1.186 46 P CA 0.131 63.172 63.100 -0.099 0.000 0.767 46 P CB 0.280 31.880 31.700 -0.167 0.000 0.820 47 Y N 2.778 123.049 120.300 -0.049 0.000 2.165 47 Y HA -0.252 4.299 4.550 0.000 0.000 0.286 47 Y C 1.838 177.722 175.900 -0.027 0.000 1.155 47 Y CA 1.798 59.876 58.100 -0.036 0.000 1.164 47 Y CB -1.177 37.269 38.460 -0.024 0.000 0.978 47 Y HN 0.424 nan 8.280 nan 0.000 0.513 48 E N 0.653 120.416 120.200 -0.729 0.000 2.268 48 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 48 E C 0.985 177.468 176.600 -0.196 0.000 0.995 48 E CA 0.960 57.097 56.400 -0.438 0.000 0.836 48 E CB -0.265 29.071 29.700 -0.607 0.000 0.763 48 E HN 0.384 nan 8.360 nan 0.000 0.491 49 K N 0.741 121.029 120.400 -0.187 0.000 2.404 49 K HA 0.285 4.605 4.320 -0.000 0.000 0.194 49 K C 0.621 177.185 176.600 -0.061 0.000 1.023 49 K CA -0.193 56.029 56.287 -0.107 0.000 1.094 49 K CB -0.009 32.414 32.500 -0.129 0.000 0.841 49 K HN 0.203 nan 8.250 nan 0.000 0.523 50 L N 2.507 123.706 121.223 -0.041 0.000 2.410 50 L HA 0.048 4.388 4.340 -0.000 0.000 0.273 50 L C 0.609 177.585 176.870 0.178 0.000 1.144 50 L CA 0.109 54.976 54.840 0.044 0.000 0.863 50 L CB 0.534 42.621 42.059 0.048 0.000 1.140 50 L HN 0.140 nan 8.230 nan 0.000 0.463 51 T N -1.118 113.689 114.554 0.423 0.000 2.932 51 T HA 0.290 4.640 4.350 -0.000 0.000 0.289 51 T C 0.803 175.564 174.700 0.101 0.000 1.039 51 T CA -0.856 61.353 62.100 0.183 0.000 1.024 51 T CB 1.853 70.749 68.868 0.047 0.000 1.090 51 T HN 0.498 nan 8.240 nan 0.000 0.496 52 E N 1.175 121.387 120.200 0.020 0.000 2.147 52 E HA -0.104 4.246 4.350 -0.000 0.000 0.199 52 E C 2.116 178.696 176.600 -0.033 0.000 1.005 52 E CA 1.983 58.380 56.400 -0.005 0.000 0.810 52 E CB -0.475 29.211 29.700 -0.024 0.000 0.736 52 E HN 0.699 nan 8.360 nan 0.000 0.460 53 S N -0.596 115.043 115.700 -0.103 0.000 2.561 53 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 53 S C 1.223 175.733 174.600 -0.149 0.000 0.977 53 S CA 0.466 58.582 58.200 -0.139 0.000 0.926 53 S CB -0.255 62.828 63.200 -0.195 0.000 0.769 53 S HN 0.416 nan 8.310 nan 0.000 0.533 54 H N 0.522 119.588 119.070 -0.006 0.000 2.448 54 H HA 0.178 4.734 4.556 -0.000 0.000 0.292 54 H C 0.385 175.709 175.328 -0.007 0.000 1.035 54 H CA 0.023 56.067 56.048 -0.007 0.000 1.349 54 H CB 0.144 29.903 29.762 -0.005 0.000 1.425 54 H HN 0.240 nan 8.280 nan 0.000 0.539 55 I N 2.358 122.991 120.570 0.104 0.000 2.752 55 I HA -0.095 4.075 4.170 -0.000 0.000 0.289 55 I C 0.195 176.342 176.117 0.049 0.000 1.197 55 I CA 0.385 61.719 61.300 0.058 0.000 1.432 55 I CB 0.092 38.109 38.000 0.028 0.000 1.359 55 I HN -0.087 nan 8.210 nan 0.000 0.571 56 V N 7.530 127.468 119.914 0.039 0.000 2.435 56 V HA 0.303 4.423 4.120 -0.000 0.000 0.290 56 V C -0.193 175.953 176.094 0.087 0.000 1.030 56 V CA -0.755 61.568 62.300 0.039 0.000 0.881 56 V CB 1.585 33.381 31.823 -0.045 0.000 0.983 56 V HN 0.483 nan 8.190 nan 0.000 0.445 57 F N 6.041 125.988 119.950 -0.006 0.000 2.408 57 F HA 0.701 5.227 4.527 -0.000 0.000 0.344 57 F C -0.294 175.500 175.800 -0.009 0.000 1.112 57 F CA -0.795 57.219 58.000 0.022 0.000 1.096 57 F CB 0.805 39.848 39.000 0.071 0.000 1.129 57 F HN 0.332 nan 8.300 nan 0.000 0.486 58 I N 6.317 126.347 120.570 -0.901 0.000 2.418 58 I HA 0.201 4.371 4.170 -0.000 0.000 0.287 58 I C -0.747 174.729 176.117 -1.069 0.000 1.008 58 I CA -0.982 59.855 61.300 -0.771 0.000 1.104 58 I CB 1.460 39.122 38.000 -0.564 0.000 1.264 58 I HN 0.593 nan 8.210 nan 0.000 0.438 59 D N 4.579 124.512 120.400 -0.777 0.000 2.414 59 D HA 0.093 4.733 4.640 -0.000 0.000 0.259 59 D C 1.409 177.576 176.300 -0.221 0.000 1.269 59 D CA -0.439 53.288 54.000 -0.455 0.000 1.028 59 D CB 0.578 41.319 40.800 -0.100 0.000 1.093 59 D HN 0.561 nan 8.370 nan 0.000 0.545 60 G N -1.110 107.647 108.800 -0.071 0.000 2.559 60 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 60 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 60 G C 1.005 175.912 174.900 0.012 0.000 1.126 60 G CA 0.073 45.169 45.100 -0.007 0.000 0.778 60 G HN 0.435 nan 8.290 nan 0.000 0.543 61 N N 0.308 118.999 118.700 -0.015 0.000 2.353 61 N HA 0.089 4.829 4.740 -0.000 0.000 0.185 61 N C 1.703 177.215 175.510 0.004 0.000 1.098 61 N CA 0.893 53.946 53.050 0.004 0.000 0.872 61 N CB 0.494 38.976 38.487 -0.009 0.000 0.970 61 N HN 0.377 nan 8.380 nan 0.000 0.467 62 G N 0.766 109.525 108.800 -0.069 0.000 2.141 62 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.231 62 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.231 62 G C 0.100 174.820 174.900 -0.299 0.000 0.984 62 G CA -0.245 44.754 45.100 -0.168 0.000 0.660 62 G HN 0.247 nan 8.290 nan 0.000 0.525 63 K N 1.114 121.372 120.400 -0.237 0.000 2.297 63 K HA 0.409 4.729 4.320 -0.000 0.000 0.286 63 K C 0.640 177.056 176.600 -0.306 0.000 1.053 63 K CA -0.291 55.841 56.287 -0.258 0.000 0.940 63 K CB 0.220 32.622 32.500 -0.163 0.000 1.019 63 K HN 0.688 nan 8.250 nan 0.000 0.475 64 H N 0.394 119.301 119.070 -0.272 0.000 2.525 64 H HA 0.292 4.848 4.556 -0.000 0.000 0.340 64 H C -0.539 174.722 175.328 -0.111 0.000 1.168 64 H CA -0.860 55.029 56.048 -0.265 0.000 1.247 64 H CB 0.565 30.126 29.762 -0.334 0.000 1.568 64 H HN 0.429 nan 8.280 nan 0.000 0.536 65 E N 0.676 120.977 120.200 0.168 0.000 2.467 65 E HA -0.099 4.251 4.350 -0.000 0.000 0.264 65 E C 0.009 176.726 176.600 0.195 0.000 1.020 65 E CA 0.126 56.624 56.400 0.162 0.000 0.945 65 E CB 0.534 30.332 29.700 0.162 0.000 0.942 65 E HN 0.570 nan 8.360 nan 0.000 0.449 66 E N 0.873 121.130 120.200 0.096 0.000 2.415 66 E HA -0.028 4.322 4.350 -0.000 0.000 0.263 66 E C 0.611 177.263 176.600 0.087 0.000 0.995 66 E CA 0.881 57.326 56.400 0.075 0.000 0.915 66 E CB 0.493 30.214 29.700 0.036 0.000 0.951 66 E HN 0.777 nan 8.360 nan 0.000 0.449 67 G N 4.042 112.898 108.800 0.092 0.000 2.179 67 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 67 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 67 G C -0.024 174.912 174.900 0.059 0.000 0.977 67 G CA 0.658 45.798 45.100 0.066 0.000 0.641 67 G HN 0.499 nan 8.290 nan 0.000 0.533 68 K N -0.502 119.937 120.400 0.065 0.000 2.328 68 K HA 0.748 5.068 4.320 -0.000 0.000 0.246 68 K C -0.965 175.547 176.600 -0.146 0.000 0.955 68 K CA -1.123 55.163 56.287 -0.003 0.000 0.817 68 K CB 2.082 34.587 32.500 0.008 0.000 1.208 68 K HN -0.028 nan 8.250 nan 0.000 0.432 69 L N 3.655 124.780 121.223 -0.164 0.000 2.316 69 L HA 0.405 4.745 4.340 -0.000 0.000 0.280 69 L C -2.262 174.469 176.870 -0.230 0.000 1.006 69 L CA -2.287 52.392 54.840 -0.267 0.000 0.836 69 L CB 0.984 42.979 42.059 -0.107 0.000 1.221 69 L HN 0.459 nan 8.230 nan 0.000 0.418 70 P HA 0.051 nan 4.420 nan 0.000 0.273 70 P C 0.081 177.371 177.300 -0.017 0.000 1.250 70 P CA -0.314 62.675 63.100 -0.184 0.000 0.793 70 P CB 0.676 32.189 31.700 -0.312 0.000 1.011 71 S N 0.214 115.931 115.700 0.029 0.000 2.554 71 S HA -0.036 4.434 4.470 -0.000 0.000 0.290 71 S C 1.576 176.271 174.600 0.159 0.000 1.309 71 S CA 0.349 58.591 58.200 0.070 0.000 1.047 71 S CB -0.380 62.842 63.200 0.037 0.000 0.828 71 S HN 0.510 nan 8.310 nan 0.000 0.509 72 S N 2.390 118.165 115.700 0.126 0.000 2.474 72 S HA 0.007 4.477 4.470 -0.000 0.000 0.235 72 S C 0.779 175.413 174.600 0.056 0.000 0.997 72 S CA 0.741 59.038 58.200 0.162 0.000 0.949 72 S CB -0.368 62.965 63.200 0.221 0.000 0.766 72 S HN 0.851 nan 8.310 nan 0.000 0.517 73 E N 1.015 121.186 120.200 -0.048 0.000 2.437 73 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 73 E C 1.114 177.438 176.600 -0.460 0.000 1.029 73 E CA -0.277 55.879 56.400 -0.407 0.000 0.948 73 E CB -0.143 29.292 29.700 -0.443 0.000 1.082 73 E HN 0.863 nan 8.360 nan 0.000 0.456 74 W N 1.179 122.367 121.300 -0.185 0.000 2.374 74 W HA -0.123 4.537 4.660 -0.000 0.000 0.288 74 W C 1.219 177.715 176.519 -0.038 0.000 1.218 74 W CA 0.263 57.546 57.345 -0.104 0.000 1.245 74 W CB -0.601 28.803 29.460 -0.093 0.000 1.126 74 W HN 0.003 nan 8.180 nan 0.000 0.545 75 R N 0.882 120.738 120.500 -1.073 0.000 2.117 75 R HA -0.206 4.134 4.340 -0.000 0.000 0.243 75 R C 2.236 178.385 176.300 -0.252 0.000 1.143 75 R CA 2.571 58.136 56.100 -0.891 0.000 0.968 75 R CB -0.956 28.779 30.300 -0.942 0.000 0.863 75 R HN 0.414 nan 8.270 nan 0.000 0.444 76 F N -1.439 118.409 119.950 -0.170 0.000 2.615 76 F HA 0.088 4.615 4.527 -0.000 0.000 0.297 76 F C 1.674 177.380 175.800 -0.156 0.000 1.124 76 F CA 0.344 58.244 58.000 -0.167 0.000 1.451 76 F CB -0.890 37.974 39.000 -0.226 0.000 1.103 76 F HN -0.032 nan 8.300 nan 0.000 0.569 77 H N -0.179 119.011 119.070 0.200 0.000 2.326 77 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 77 H C 1.976 177.344 175.328 0.068 0.000 1.081 77 H CA 2.044 58.160 56.048 0.113 0.000 1.334 77 H CB -0.161 29.720 29.762 0.199 0.000 1.385 77 H HN 0.329 nan 8.280 nan 0.000 0.504 78 M N 0.967 120.787 119.600 0.367 0.000 2.213 78 M HA -0.067 4.413 4.480 -0.000 0.000 0.263 78 M C 2.423 178.849 176.300 0.210 0.000 1.062 78 M CA 1.354 56.876 55.300 0.370 0.000 1.105 78 M CB -0.251 32.595 32.600 0.410 0.000 1.385 78 M HN 0.217 nan 8.290 nan 0.000 0.417 79 A N -0.444 122.443 122.820 0.111 0.000 1.902 79 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 79 A C 2.353 179.944 177.584 0.013 0.000 1.181 79 A CA 1.886 53.954 52.037 0.052 0.000 0.623 79 A CB -1.364 17.649 19.000 0.022 0.000 0.818 79 A HN 0.591 nan 8.150 nan 0.000 0.443 80 A N -1.073 121.708 122.820 -0.065 0.000 1.883 80 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 80 A C 2.084 179.611 177.584 -0.095 0.000 1.186 80 A CA 1.711 53.654 52.037 -0.156 0.000 0.624 80 A CB -0.894 17.905 19.000 -0.335 0.000 0.822 80 A HN 0.564 nan 8.150 nan 0.000 0.444 81 Y N 0.073 120.429 120.300 0.093 0.000 2.224 81 Y HA -0.188 4.362 4.550 -0.000 0.000 0.289 81 Y C 2.678 178.621 175.900 0.072 0.000 1.146 81 Y CA 1.615 59.771 58.100 0.093 0.000 1.182 81 Y CB -0.635 37.895 38.460 0.117 0.000 0.983 81 Y HN 0.440 nan 8.280 nan 0.000 0.524 82 Q N -1.336 118.588 119.800 0.207 0.000 2.245 82 Q HA -0.107 4.233 4.340 -0.000 0.000 0.201 82 Q C 2.469 178.521 176.000 0.087 0.000 0.955 82 Q CA 1.289 57.172 55.803 0.134 0.000 0.870 82 Q CB -0.126 28.678 28.738 0.111 0.000 0.945 82 Q HN 0.355 nan 8.270 nan 0.000 0.461 83 S N 0.124 115.862 115.700 0.064 0.000 2.446 83 S HA 0.038 4.508 4.470 -0.000 0.000 0.225 83 S C 0.582 175.208 174.600 0.043 0.000 1.016 83 S CA 0.121 58.343 58.200 0.038 0.000 0.943 83 S CB 0.290 63.496 63.200 0.010 0.000 0.786 83 S HN 0.137 nan 8.310 nan 0.000 0.508 84 R N 1.052 121.587 120.500 0.058 0.000 2.415 84 R HA 0.309 4.649 4.340 -0.000 0.000 0.292 84 R C -2.467 173.898 176.300 0.108 0.000 1.295 84 R CA -1.849 54.291 56.100 0.066 0.000 1.137 84 R CB 1.479 31.807 30.300 0.047 0.000 1.135 84 R HN 0.215 nan 8.270 nan 0.000 0.560 85 P HA -0.209 nan 4.420 nan 0.000 0.218 85 P C 0.690 178.054 177.300 0.105 0.000 1.148 85 P CA 1.245 64.407 63.100 0.102 0.000 0.822 85 P CB 0.212 31.955 31.700 0.072 0.000 0.784 86 D N -0.371 120.085 120.400 0.092 0.000 2.348 86 D HA -0.037 4.603 4.640 -0.000 0.000 0.216 86 D C 0.656 177.026 176.300 0.117 0.000 0.970 86 D CA 0.189 54.243 54.000 0.089 0.000 0.889 86 D CB -0.604 40.238 40.800 0.071 0.000 0.912 86 D HN 0.052 nan 8.370 nan 0.000 0.524 87 A N 0.747 123.657 122.820 0.151 0.000 2.454 87 A HA 0.210 4.530 4.320 -0.000 0.000 0.260 87 A C 0.660 178.430 177.584 0.310 0.000 1.106 87 A CA -0.489 51.667 52.037 0.198 0.000 0.780 87 A CB 0.277 19.374 19.000 0.162 0.000 1.044 87 A HN 0.094 nan 8.150 nan 0.000 0.498 88 N N 0.514 119.378 118.700 0.273 0.000 2.181 88 N HA 0.314 5.054 4.740 -0.000 0.000 0.207 88 N C -0.160 175.559 175.510 0.347 0.000 1.182 88 N CA 0.888 54.097 53.050 0.265 0.000 0.893 88 N CB 0.961 39.535 38.487 0.145 0.000 1.032 88 N HN 0.793 nan 8.380 nan 0.000 0.513 89 A N 0.220 123.256 122.820 0.359 0.000 2.574 89 A HA 0.686 5.006 4.320 -0.000 0.000 0.297 89 A C -1.305 176.421 177.584 0.237 0.000 1.062 89 A CA -0.449 51.787 52.037 0.332 0.000 0.686 89 A CB 1.605 20.735 19.000 0.217 0.000 1.285 89 A HN -0.139 nan 8.150 nan 0.000 0.403 90 V N 1.546 121.604 119.914 0.240 0.000 2.577 90 V HA 0.588 4.708 4.120 -0.000 0.000 0.303 90 V C -0.723 175.495 176.094 0.206 0.000 1.042 90 V CA -0.573 61.794 62.300 0.112 0.000 0.872 90 V CB 1.723 33.505 31.823 -0.068 0.000 0.998 90 V HN 0.749 nan 8.190 nan 0.000 0.423 91 V N 4.045 124.041 119.914 0.137 0.000 2.487 91 V HA 0.513 4.633 4.120 -0.000 0.000 0.298 91 V C -0.897 175.299 176.094 0.169 0.000 1.028 91 V CA -0.543 61.857 62.300 0.167 0.000 0.860 91 V CB 1.788 33.677 31.823 0.110 0.000 0.991 91 V HN 0.989 nan 8.190 nan 0.000 0.427 92 H N 4.943 124.092 119.070 0.132 0.000 2.538 92 H HA 0.774 5.330 4.556 -0.000 0.000 0.353 92 H C -0.481 174.922 175.328 0.125 0.000 1.109 92 H CA -0.614 55.506 56.048 0.121 0.000 1.192 92 H CB 1.565 31.486 29.762 0.266 0.000 1.555 92 H HN 0.833 nan 8.280 nan 0.000 0.518 93 N N 1.069 119.488 118.700 -0.467 0.000 3.039 93 N HA 0.185 4.925 4.740 -0.000 0.000 0.257 93 N C -1.421 173.973 175.510 -0.194 0.000 1.497 93 N CA -0.855 51.968 53.050 -0.378 0.000 0.861 93 N CB 1.050 39.447 38.487 -0.151 0.000 1.479 93 N HN 0.702 nan 8.380 nan 0.000 0.547 94 H N -0.960 118.004 119.070 -0.176 0.000 2.505 94 H HA 0.575 5.131 4.556 -0.000 0.000 0.260 94 H C -0.347 174.946 175.328 -0.058 0.000 1.232 94 H CA -0.912 55.095 56.048 -0.069 0.000 0.991 94 H CB 0.478 30.228 29.762 -0.021 0.000 1.729 94 H HN 0.710 nan 8.280 nan 0.000 0.561 95 A N 1.253 124.096 122.820 0.038 0.000 2.540 95 A HA 0.044 4.364 4.320 -0.000 0.000 0.239 95 A C 1.835 179.408 177.584 -0.018 0.000 1.061 95 A CA 0.125 52.164 52.037 0.004 0.000 0.758 95 A CB 0.178 19.180 19.000 0.003 0.000 0.991 95 A HN 0.470 nan 8.150 nan 0.000 0.502 96 V N 0.994 120.858 119.914 -0.084 0.000 2.287 96 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 96 V C 1.866 177.813 176.094 -0.245 0.000 1.053 96 V CA 2.540 64.723 62.300 -0.195 0.000 1.027 96 V CB -1.838 29.803 31.823 -0.304 0.000 0.646 96 V HN 0.956 nan 8.190 nan 0.000 0.447 97 H N -0.435 118.619 119.070 -0.028 0.000 2.326 97 H HA -0.071 4.485 4.556 -0.000 0.000 0.301 97 H C 2.474 177.786 175.328 -0.027 0.000 1.081 97 H CA 2.222 58.250 56.048 -0.033 0.000 1.334 97 H CB -0.767 28.966 29.762 -0.048 0.000 1.385 97 H HN 0.448 nan 8.280 nan 0.000 0.504 98 C N 0.239 119.581 119.300 0.071 0.000 2.413 98 C HA -0.175 4.285 4.460 -0.000 0.000 0.276 98 C C 2.807 177.804 174.990 0.012 0.000 1.248 98 C CA 1.766 60.801 59.018 0.029 0.000 1.742 98 C CB -0.830 26.913 27.740 0.006 0.000 2.017 98 C HN 0.655 nan 8.230 nan 0.000 0.481 99 T N 0.921 115.476 114.554 0.001 0.000 2.821 99 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 99 T C 2.074 176.758 174.700 -0.027 0.000 1.046 99 T CA 1.506 63.602 62.100 -0.007 0.000 1.139 99 T CB -0.362 68.504 68.868 -0.004 0.000 0.871 99 T HN 0.650 nan 8.240 nan 0.000 0.454 100 A N 1.012 123.812 122.820 -0.034 0.000 1.930 100 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 100 A C 2.549 180.111 177.584 -0.036 0.000 1.175 100 A CA 1.144 53.157 52.037 -0.040 0.000 0.627 100 A CB -0.904 18.070 19.000 -0.044 0.000 0.815 100 A HN 0.362 nan 8.150 nan 0.000 0.443 101 V N 0.898 120.809 119.914 -0.005 0.000 2.427 101 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 101 V C 2.935 179.015 176.094 -0.023 0.000 1.051 101 V CA 2.230 64.537 62.300 0.012 0.000 1.048 101 V CB -0.812 31.064 31.823 0.088 0.000 0.666 101 V HN 0.816 nan 8.190 nan 0.000 0.456 102 S N -0.275 115.401 115.700 -0.041 0.000 2.447 102 S HA -0.064 4.406 4.470 -0.000 0.000 0.233 102 S C 1.901 176.385 174.600 -0.194 0.000 1.006 102 S CA 1.160 59.314 58.200 -0.078 0.000 0.957 102 S CB -0.526 62.651 63.200 -0.039 0.000 0.773 102 S HN 0.554 nan 8.310 nan 0.000 0.507 103 I N 1.041 121.490 120.570 -0.202 0.000 2.353 103 I HA -0.036 4.134 4.170 -0.000 0.000 0.248 103 I C 1.939 177.898 176.117 -0.263 0.000 1.119 103 I CA 0.986 62.084 61.300 -0.336 0.000 1.417 103 I CB -0.201 37.720 38.000 -0.132 0.000 1.078 103 I HN 0.306 nan 8.210 nan 0.000 0.421 104 L N 0.159 121.298 121.223 -0.141 0.000 2.478 104 L HA -0.005 4.335 4.340 -0.000 0.000 0.223 104 L C 0.597 177.419 176.870 -0.081 0.000 1.140 104 L CA 0.157 54.943 54.840 -0.090 0.000 0.842 104 L CB -0.623 41.397 42.059 -0.065 0.000 0.953 104 L HN 0.375 nan 8.230 nan 0.000 0.452 105 N N 1.467 120.102 118.700 -0.108 0.000 2.738 105 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 105 N C -0.390 175.103 175.510 -0.028 0.000 1.047 105 N CA 0.553 53.557 53.050 -0.077 0.000 0.707 105 N CB -0.476 37.970 38.487 -0.068 0.000 0.937 105 N HN 0.311 nan 8.380 nan 0.000 0.545 106 R N -0.122 120.378 120.500 0.001 0.000 2.711 106 R HA 0.497 4.837 4.340 -0.000 0.000 0.284 106 R C 0.132 176.457 176.300 0.043 0.000 0.968 106 R CA -0.425 55.705 56.100 0.050 0.000 0.924 106 R CB 1.440 31.821 30.300 0.136 0.000 1.162 106 R HN 0.397 nan 8.270 nan 0.000 0.465 107 S N 1.988 117.697 115.700 0.015 0.000 2.592 107 S HA 0.357 4.827 4.470 -0.000 0.000 0.271 107 S C 0.558 175.108 174.600 -0.084 0.000 1.326 107 S CA -0.703 57.478 58.200 -0.032 0.000 1.024 107 S CB 0.674 63.844 63.200 -0.050 0.000 0.921 107 S HN 0.434 nan 8.310 nan 0.000 0.527 108 I N 3.845 124.321 120.570 -0.156 0.000 2.337 108 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 108 I C -1.776 174.131 176.117 -0.350 0.000 1.046 108 I CA -2.116 58.952 61.300 -0.387 0.000 1.324 108 I CB 0.781 38.624 38.000 -0.261 0.000 1.409 108 I HN 0.518 nan 8.210 nan 0.000 0.494 109 P HA 0.146 nan 4.420 nan 0.000 0.293 109 P C -0.517 176.656 177.300 -0.212 0.000 1.304 109 P CA -0.647 62.299 63.100 -0.258 0.000 0.767 109 P CB 0.769 32.336 31.700 -0.221 0.000 1.247 110 A N 0.885 123.635 122.820 -0.118 0.000 3.051 110 A HA 0.165 4.484 4.320 -0.000 0.000 0.257 110 A C 1.445 179.001 177.584 -0.046 0.000 1.785 110 A CA -0.384 51.614 52.037 -0.066 0.000 1.420 110 A CB -1.939 17.039 19.000 -0.037 0.000 1.063 110 A HN 0.535 nan 8.150 nan 0.000 0.630 111 I N -2.631 117.902 120.570 -0.061 0.000 3.111 111 I HA 0.137 4.307 4.170 -0.000 0.000 0.272 111 I C 0.709 176.859 176.117 0.054 0.000 1.268 111 I CA 0.562 61.858 61.300 -0.007 0.000 1.467 111 I CB -0.093 37.901 38.000 -0.009 0.000 1.087 111 I HN 0.519 nan 8.210 nan 0.000 0.467 112 H N 0.780 119.812 119.070 -0.064 0.000 2.996 112 H HA 0.183 4.739 4.556 -0.000 0.000 0.368 112 H C -0.102 175.179 175.328 -0.077 0.000 1.185 112 H CA -0.795 55.201 56.048 -0.088 0.000 1.160 112 H CB 1.944 31.599 29.762 -0.179 0.000 1.820 112 H HN 0.093 nan 8.280 nan 0.000 0.547 113 F N 1.802 121.640 119.950 -0.187 0.000 2.451 113 F HA 0.012 4.539 4.527 0.000 0.000 0.299 113 F C 1.585 177.497 175.800 0.186 0.000 1.101 113 F CA 0.265 58.248 58.000 -0.029 0.000 1.436 113 F CB -0.255 38.672 39.000 -0.121 0.000 1.074 113 F HN 0.241 nan 8.300 nan 0.000 0.553 114 M N 0.781 120.354 119.600 -0.044 0.000 2.549 114 M HA -0.046 4.434 4.480 -0.000 0.000 0.260 114 M C 2.185 178.565 176.300 0.133 0.000 1.076 114 M CA 0.679 56.047 55.300 0.113 0.000 1.090 114 M CB -1.088 31.454 32.600 -0.097 0.000 1.418 114 M HN 0.478 nan 8.290 nan 0.000 0.486 115 I N 0.747 121.366 120.570 0.082 0.000 2.423 115 I HA -0.256 3.914 4.170 -0.000 0.000 0.254 115 I C 2.190 178.366 176.117 0.098 0.000 1.151 115 I CA 1.173 62.498 61.300 0.040 0.000 1.421 115 I CB -0.020 37.980 38.000 -0.000 0.000 1.079 115 I HN 0.235 nan 8.210 nan 0.000 0.431 116 A N 0.428 123.351 122.820 0.171 0.000 2.125 116 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 116 A C 2.415 180.219 177.584 0.365 0.000 1.156 116 A CA 1.397 53.557 52.037 0.204 0.000 0.671 116 A CB -0.892 18.137 19.000 0.049 0.000 0.794 116 A HN 0.554 nan 8.150 nan 0.000 0.459 117 A N -0.406 122.660 122.820 0.410 0.000 2.019 117 A HA 0.214 4.534 4.320 -0.000 0.000 0.219 117 A C 2.131 179.841 177.584 0.210 0.000 1.164 117 A CA 1.616 53.858 52.037 0.342 0.000 0.644 117 A CB -0.547 18.629 19.000 0.293 0.000 0.805 117 A HN 1.071 nan 8.150 nan 0.000 0.449 118 A N -2.208 120.688 122.820 0.126 0.000 2.275 118 A HA 0.452 4.772 4.320 -0.000 0.000 0.212 118 A C 1.625 179.254 177.584 0.075 0.000 1.201 118 A CA 1.102 53.182 52.037 0.073 0.000 0.843 118 A CB -0.622 18.387 19.000 0.015 0.000 0.873 118 A HN 1.737 nan 8.150 nan 0.000 0.492 119 G N -2.879 105.985 108.800 0.106 0.000 2.218 119 G HA2 0.147 4.107 3.960 -0.000 0.000 0.216 119 G HA3 0.147 4.107 3.960 -0.000 0.000 0.216 119 G C 0.707 175.644 174.900 0.061 0.000 0.994 119 G CA 0.202 45.354 45.100 0.087 0.000 0.637 119 G HN 1.659 nan 8.290 nan 0.000 0.505 120 G N -0.086 108.741 108.800 0.046 0.000 2.871 120 G HA2 0.548 4.508 3.960 -0.000 0.000 0.282 120 G HA3 0.548 4.508 3.960 -0.000 0.000 0.282 120 G C 0.162 175.067 174.900 0.009 0.000 1.212 120 G CA 0.665 45.777 45.100 0.020 0.000 0.812 120 G HN 0.882 nan 8.290 nan 0.000 0.547 121 N N -0.476 118.219 118.700 -0.009 0.000 2.235 121 N HA 0.231 4.971 4.740 -0.000 0.000 0.209 121 N C 0.161 175.648 175.510 -0.039 0.000 1.122 121 N CA 0.507 53.545 53.050 -0.021 0.000 0.845 121 N CB 0.440 38.913 38.487 -0.025 0.000 1.004 121 N HN 0.775 nan 8.380 nan 0.000 0.499 122 S N -0.788 114.888 115.700 -0.040 0.000 2.611 122 S HA 0.557 5.027 4.470 -0.000 0.000 0.268 122 S C -1.420 173.145 174.600 -0.058 0.000 1.156 122 S CA -1.048 57.113 58.200 -0.065 0.000 0.817 122 S CB 1.162 64.324 63.200 -0.063 0.000 1.122 122 S HN -0.036 nan 8.310 nan 0.000 0.466 123 I N 2.567 123.090 120.570 -0.079 0.000 2.382 123 I HA 0.484 4.654 4.170 -0.000 0.000 0.285 123 I C -2.346 173.731 176.117 -0.066 0.000 1.007 123 I CA -2.275 58.983 61.300 -0.070 0.000 1.142 123 I CB 1.046 38.998 38.000 -0.079 0.000 1.289 123 I HN 0.525 nan 8.210 nan 0.000 0.453 124 P HA 0.128 nan 4.420 nan 0.000 0.274 124 P C -0.628 176.637 177.300 -0.059 0.000 1.256 124 P CA -0.368 62.699 63.100 -0.055 0.000 0.795 124 P CB 1.671 33.340 31.700 -0.051 0.000 1.038 125 C N 1.633 120.899 119.300 -0.057 0.000 2.356 125 C HA 0.706 5.166 4.460 -0.000 0.000 0.324 125 C C 0.267 175.212 174.990 -0.075 0.000 1.167 125 C CA -0.286 58.696 59.018 -0.060 0.000 1.420 125 C CB -0.827 26.885 27.740 -0.046 0.000 2.036 125 C HN 0.675 nan 8.230 nan 0.000 0.435 126 A N 8.241 131.006 122.820 -0.090 0.000 2.388 126 A HA 0.688 5.008 4.320 -0.000 0.000 0.257 126 A C -2.312 175.185 177.584 -0.145 0.000 1.095 126 A CA -0.829 51.135 52.037 -0.121 0.000 0.791 126 A CB 0.114 19.056 19.000 -0.098 0.000 1.029 126 A HN 0.754 nan 8.150 nan 0.000 0.489 127 P HA 0.001 nan 4.420 nan 0.000 0.269 127 P C -0.542 176.696 177.300 -0.103 0.000 1.215 127 P CA 0.176 63.132 63.100 -0.239 0.000 0.780 127 P CB 0.188 31.629 31.700 -0.432 0.000 0.898 128 Y N 1.848 122.146 120.300 -0.004 0.000 2.597 128 Y HA 0.292 4.842 4.550 -0.000 0.000 0.336 128 Y C -0.055 175.944 175.900 0.165 0.000 1.216 128 Y CA 0.609 58.780 58.100 0.119 0.000 1.463 128 Y CB 0.069 38.635 38.460 0.176 0.000 1.303 128 Y HN 0.598 nan 8.280 nan 0.000 0.576 129 A N 3.773 126.137 122.820 -0.761 0.000 2.594 129 A HA 0.484 4.804 4.320 -0.000 0.000 0.295 129 A C -0.555 176.555 177.584 -0.790 0.000 1.071 129 A CA -0.750 50.978 52.037 -0.516 0.000 0.685 129 A CB 0.634 19.571 19.000 -0.105 0.000 1.285 129 A HN 0.656 nan 8.150 nan 0.000 0.405 130 T N 2.386 116.688 114.554 -0.420 0.000 2.933 130 T HA 0.350 4.700 4.350 -0.000 0.000 0.306 130 T C 0.427 175.039 174.700 -0.146 0.000 1.045 130 T CA 0.852 62.823 62.100 -0.215 0.000 1.143 130 T CB -0.630 68.144 68.868 -0.157 0.000 1.003 130 T HN 0.925 nan 8.240 nan 0.000 0.540 131 F N 0.417 120.365 119.950 -0.003 0.000 2.595 131 F HA 0.409 4.936 4.527 -0.000 0.000 0.359 131 F C 1.266 177.049 175.800 -0.028 0.000 1.147 131 F CA -0.461 57.584 58.000 0.075 0.000 1.341 131 F CB -0.478 38.597 39.000 0.125 0.000 1.104 131 F HN 0.785 nan 8.300 nan 0.000 0.603 132 G N 1.233 110.011 108.800 -0.037 0.000 2.168 132 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.257 132 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.257 132 G C 0.118 174.847 174.900 -0.285 0.000 0.997 132 G CA 0.505 45.463 45.100 -0.236 0.000 0.708 132 G HN 1.399 nan 8.290 nan 0.000 0.520 133 T N -4.035 110.383 114.554 -0.226 0.000 2.948 133 T HA 0.730 5.080 4.350 -0.000 0.000 0.285 133 T C 1.107 175.696 174.700 -0.185 0.000 1.019 133 T CA -0.301 61.675 62.100 -0.206 0.000 1.013 133 T CB 2.029 70.787 68.868 -0.184 0.000 1.117 133 T HN 0.009 nan 8.240 nan 0.000 0.533 134 R N 0.107 120.507 120.500 -0.166 0.000 2.090 134 R HA 0.064 4.404 4.340 -0.000 0.000 0.228 134 R C 2.359 178.559 176.300 -0.167 0.000 1.110 134 R CA 1.396 57.405 56.100 -0.151 0.000 0.973 134 R CB -0.735 29.494 30.300 -0.117 0.000 0.869 134 R HN 0.885 nan 8.270 nan 0.000 0.440 135 E N 0.013 120.103 120.200 -0.183 0.000 2.058 135 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 135 E C 1.815 178.199 176.600 -0.360 0.000 0.997 135 E CA 1.128 57.366 56.400 -0.270 0.000 0.801 135 E CB -0.120 29.460 29.700 -0.200 0.000 0.746 135 E HN 0.287 nan 8.360 nan 0.000 0.450 136 L N 0.511 121.619 121.223 -0.192 0.000 2.046 136 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 136 L C 2.495 179.328 176.870 -0.061 0.000 1.077 136 L CA 1.222 56.017 54.840 -0.075 0.000 0.747 136 L CB -0.286 41.785 42.059 0.020 0.000 0.896 136 L HN 0.140 nan 8.230 nan 0.000 0.432 137 S N -0.213 115.448 115.700 -0.066 0.000 2.374 137 S HA -0.257 4.213 4.470 -0.000 0.000 0.227 137 S C 1.680 176.233 174.600 -0.078 0.000 1.037 137 S CA 1.712 59.886 58.200 -0.043 0.000 1.024 137 S CB -0.184 62.969 63.200 -0.077 0.000 0.861 137 S HN 0.476 nan 8.310 nan 0.000 0.456 138 E N -0.102 120.011 120.200 -0.146 0.000 2.072 138 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 138 E C 1.893 178.442 176.600 -0.086 0.000 0.985 138 E CA 1.100 57.419 56.400 -0.137 0.000 0.801 138 E CB -0.159 29.427 29.700 -0.191 0.000 0.750 138 E HN 0.677 nan 8.360 nan 0.000 0.452 139 H N -0.529 118.508 119.070 -0.055 0.000 2.353 139 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 139 H C 2.211 177.486 175.328 -0.088 0.000 1.090 139 H CA 1.087 57.096 56.048 -0.064 0.000 1.327 139 H CB 0.152 29.873 29.762 -0.069 0.000 1.383 139 H HN -0.019 nan 8.280 nan 0.000 0.508 140 V N 0.888 120.803 119.914 0.001 0.000 2.295 140 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 140 V C 2.622 178.671 176.094 -0.075 0.000 1.049 140 V CA 1.663 63.901 62.300 -0.102 0.000 1.024 140 V CB -0.833 30.869 31.823 -0.201 0.000 0.648 140 V HN 0.565 nan 8.190 nan 0.000 0.447 141 A N -0.372 122.420 122.820 -0.046 0.000 1.933 141 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 141 A C 2.145 179.719 177.584 -0.018 0.000 1.175 141 A CA 2.075 54.094 52.037 -0.031 0.000 0.628 141 A CB -0.525 18.465 19.000 -0.017 0.000 0.814 141 A HN 0.467 nan 8.150 nan 0.000 0.444 142 L N -0.586 120.634 121.223 -0.004 0.000 2.109 142 L HA 0.070 4.410 4.340 -0.000 0.000 0.207 142 L C 2.562 179.427 176.870 -0.007 0.000 1.086 142 L CA 1.951 56.794 54.840 0.005 0.000 0.760 142 L CB -0.580 41.497 42.059 0.030 0.000 0.910 142 L HN 0.304 nan 8.230 nan 0.000 0.437 143 A N -0.762 122.045 122.820 -0.021 0.000 1.968 143 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 143 A C 2.059 179.617 177.584 -0.042 0.000 1.169 143 A CA 1.353 53.367 52.037 -0.038 0.000 0.638 143 A CB -0.700 18.263 19.000 -0.061 0.000 0.812 143 A HN 0.451 nan 8.150 nan 0.000 0.446 144 L N -0.636 120.558 121.223 -0.048 0.000 2.599 144 L HA 0.010 4.350 4.340 -0.000 0.000 0.230 144 L C 1.905 178.764 176.870 -0.018 0.000 1.141 144 L CA 0.165 54.980 54.840 -0.042 0.000 0.877 144 L CB -0.213 41.809 42.059 -0.063 0.000 1.009 144 L HN 0.357 nan 8.230 nan 0.000 0.447 145 K N 1.352 121.745 120.400 -0.011 0.000 2.097 145 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 145 K C 0.945 177.548 176.600 0.005 0.000 1.049 145 K CA 1.503 57.791 56.287 0.001 0.000 0.933 145 K CB -0.068 32.434 32.500 0.003 0.000 0.717 145 K HN 0.435 nan 8.250 nan 0.000 0.442 146 N N -0.138 118.563 118.700 0.002 0.000 2.299 146 N HA 0.060 4.800 4.740 -0.000 0.000 0.246 146 N C -0.553 174.962 175.510 0.008 0.000 1.254 146 N CA -0.245 52.810 53.050 0.008 0.000 0.879 146 N CB 0.627 39.118 38.487 0.006 0.000 1.214 146 N HN -0.146 nan 8.380 nan 0.000 0.510 147 R N 0.012 120.513 120.500 0.002 0.000 2.698 147 R HA 0.350 4.690 4.340 -0.000 0.000 0.275 147 R C -0.005 176.295 176.300 -0.001 0.000 1.001 147 R CA -0.431 55.670 56.100 0.001 0.000 0.896 147 R CB 1.708 31.999 30.300 -0.016 0.000 1.218 147 R HN 0.047 nan 8.270 nan 0.000 0.462 148 K N 0.247 120.653 120.400 0.010 0.000 2.367 148 K HA 0.355 4.675 4.320 -0.000 0.000 0.194 148 K C 0.202 176.794 176.600 -0.013 0.000 1.027 148 K CA 0.343 56.638 56.287 0.012 0.000 1.075 148 K CB 1.015 33.544 32.500 0.048 0.000 0.845 148 K HN 0.548 nan 8.250 nan 0.000 0.529 149 A N 0.398 123.201 122.820 -0.030 0.000 2.539 149 A HA 0.606 4.926 4.320 -0.000 0.000 0.296 149 A C -1.046 176.496 177.584 -0.070 0.000 1.073 149 A CA -0.545 51.459 52.037 -0.055 0.000 0.700 149 A CB 2.067 21.036 19.000 -0.052 0.000 1.296 149 A HN -0.067 nan 8.150 nan 0.000 0.405 150 T N 1.134 115.632 114.554 -0.094 0.000 2.923 150 T HA 0.584 4.934 4.350 -0.000 0.000 0.311 150 T C -0.857 173.780 174.700 -0.106 0.000 1.183 150 T CA -0.452 61.588 62.100 -0.100 0.000 1.020 150 T CB 0.572 69.370 68.868 -0.117 0.000 1.165 150 T HN 0.604 nan 8.240 nan 0.000 0.482 151 L N 3.018 124.190 121.223 -0.085 0.000 2.456 151 L HA 0.589 4.929 4.340 -0.000 0.000 0.257 151 L C -0.738 176.073 176.870 -0.099 0.000 1.162 151 L CA -0.911 53.885 54.840 -0.074 0.000 0.808 151 L CB 0.551 42.582 42.059 -0.046 0.000 1.136 151 L HN 0.444 nan 8.230 nan 0.000 0.466 152 L N 1.431 122.601 121.223 -0.087 0.000 2.372 152 L HA 0.295 4.634 4.340 -0.000 0.000 0.274 152 L C -0.026 176.865 176.870 0.035 0.000 0.988 152 L CA 0.017 54.805 54.840 -0.088 0.000 0.833 152 L CB 1.533 43.447 42.059 -0.241 0.000 1.236 152 L HN 0.498 nan 8.230 nan 0.000 0.410 153 Q N 3.533 123.363 119.800 0.049 0.000 2.283 153 Q HA -0.073 4.267 4.340 -0.000 0.000 0.301 153 Q C -0.154 175.989 176.000 0.237 0.000 1.063 153 Q CA 0.410 56.248 55.803 0.058 0.000 0.952 153 Q CB 0.177 28.947 28.738 0.055 0.000 1.166 153 Q HN 0.597 nan 8.270 nan 0.000 0.381 154 H N 1.370 120.523 119.070 0.138 0.000 2.791 154 H HA -0.240 4.316 4.556 -0.000 0.000 0.302 154 H C -0.125 175.302 175.328 0.164 0.000 1.198 154 H CA 1.654 57.761 56.048 0.098 0.000 1.145 154 H CB -1.445 28.313 29.762 -0.007 0.000 1.385 154 H HN 0.962 nan 8.280 nan 0.000 0.409 155 H N -2.328 116.787 119.070 0.075 0.000 2.102 155 H HA 0.418 4.974 4.556 -0.000 0.000 0.135 155 H C 1.322 176.563 175.328 -0.146 0.000 1.141 155 H CA 0.530 56.566 56.048 -0.020 0.000 1.136 155 H CB 1.217 31.048 29.762 0.116 0.000 0.745 155 H HN 0.388 nan 8.280 nan 0.000 0.269 156 G N 1.129 110.044 108.800 0.193 0.000 2.566 156 G HA2 0.204 4.164 3.960 -0.000 0.000 0.138 156 G HA3 0.204 4.164 3.960 -0.000 0.000 0.138 156 G C -2.160 172.771 174.900 0.052 0.000 1.133 156 G CA -0.044 45.134 45.100 0.129 0.000 1.037 156 G HN 0.260 nan 8.290 nan 0.000 0.491 157 L N 0.534 121.792 121.223 0.060 0.000 2.409 157 L HA 0.866 5.206 4.340 -0.000 0.000 0.262 157 L C -1.374 175.538 176.870 0.070 0.000 0.992 157 L CA -0.812 54.033 54.840 0.009 0.000 0.817 157 L CB 1.565 43.617 42.059 -0.013 0.000 1.350 157 L HN 0.636 nan 8.230 nan 0.000 0.411 158 I N 3.273 123.809 120.570 -0.057 0.000 2.498 158 I HA 0.710 4.880 4.170 -0.000 0.000 0.290 158 I C -0.358 175.707 176.117 -0.088 0.000 1.032 158 I CA -0.525 60.715 61.300 -0.099 0.000 1.073 158 I CB 2.016 39.818 38.000 -0.331 0.000 1.251 158 I HN 0.735 nan 8.210 nan 0.000 0.426 159 A N 4.722 127.512 122.820 -0.049 0.000 2.393 159 A HA 0.861 5.181 4.320 -0.000 0.000 0.306 159 A C -0.753 176.824 177.584 -0.013 0.000 1.050 159 A CA -0.572 51.448 52.037 -0.029 0.000 0.724 159 A CB 1.475 20.471 19.000 -0.006 0.000 1.248 159 A HN 0.942 nan 8.150 nan 0.000 0.424 160 C N 0.601 119.898 119.300 -0.004 0.000 2.802 160 C HA 1.042 5.502 4.460 -0.000 0.000 0.307 160 C C -0.577 174.453 174.990 0.068 0.000 1.222 160 C CA -0.534 58.496 59.018 0.020 0.000 1.580 160 C CB 1.636 29.357 27.740 -0.031 0.000 2.119 160 C HN 0.977 nan 8.230 nan 0.000 0.479 161 E N -0.026 120.234 120.200 0.101 0.000 2.394 161 E HA 0.273 4.623 4.350 -0.000 0.000 0.266 161 E C 0.731 177.403 176.600 0.121 0.000 1.065 161 E CA -0.135 56.332 56.400 0.112 0.000 0.885 161 E CB 1.723 31.502 29.700 0.131 0.000 1.659 161 E HN 0.993 nan 8.360 nan 0.000 0.462 162 V N -0.981 118.993 119.914 0.101 0.000 2.809 162 V HA 0.057 4.177 4.120 -0.000 0.000 0.256 162 V C 0.398 176.548 176.094 0.094 0.000 1.080 162 V CA 1.581 63.937 62.300 0.092 0.000 1.102 162 V CB -0.951 30.910 31.823 0.064 0.000 0.705 162 V HN 0.549 nan 8.190 nan 0.000 0.475 163 N N -1.996 116.761 118.700 0.095 0.000 2.934 163 N HA 0.381 5.121 4.740 -0.000 0.000 0.253 163 N C -0.027 175.546 175.510 0.106 0.000 1.466 163 N CA -0.613 52.492 53.050 0.093 0.000 0.858 163 N CB 1.058 39.583 38.487 0.063 0.000 1.459 163 N HN -0.051 nan 8.380 nan 0.000 0.532 164 L N -0.422 120.862 121.223 0.102 0.000 2.083 164 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 164 L C 2.286 179.216 176.870 0.100 0.000 1.083 164 L CA 1.473 56.376 54.840 0.106 0.000 0.752 164 L CB -0.315 41.798 42.059 0.090 0.000 0.899 164 L HN 0.744 nan 8.230 nan 0.000 0.433 165 E N 0.091 120.340 120.200 0.080 0.000 2.051 165 E HA -0.226 4.123 4.350 -0.000 0.000 0.192 165 E C 2.186 178.862 176.600 0.127 0.000 0.991 165 E CA 1.092 57.539 56.400 0.079 0.000 0.799 165 E CB 0.206 29.928 29.700 0.037 0.000 0.748 165 E HN 0.273 nan 8.360 nan 0.000 0.449 166 K N -0.190 120.276 120.400 0.110 0.000 2.103 166 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 166 K C 2.049 178.803 176.600 0.257 0.000 1.052 166 K CA 0.815 57.204 56.287 0.169 0.000 0.945 166 K CB -0.047 32.505 32.500 0.086 0.000 0.722 166 K HN 0.105 nan 8.250 nan 0.000 0.443 167 A N 1.839 124.764 122.820 0.177 0.000 1.898 167 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 167 A C 2.144 179.817 177.584 0.149 0.000 1.181 167 A CA 0.970 53.100 52.037 0.155 0.000 0.620 167 A CB -0.599 18.480 19.000 0.131 0.000 0.819 167 A HN 0.215 nan 8.150 nan 0.000 0.442 168 L N -1.772 119.540 121.223 0.148 0.000 2.012 168 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 168 L C 2.460 179.421 176.870 0.152 0.000 1.073 168 L CA 2.347 57.260 54.840 0.122 0.000 0.748 168 L CB -0.440 41.679 42.059 0.101 0.000 0.891 168 L HN 0.793 nan 8.230 nan 0.000 0.431 169 W N 0.468 121.787 121.300 0.032 0.000 2.335 169 W HA -0.309 4.351 4.660 -0.000 0.000 0.311 169 W C 2.305 178.859 176.519 0.057 0.000 1.213 169 W CA 1.814 59.184 57.345 0.042 0.000 1.274 169 W CB -0.402 29.065 29.460 0.013 0.000 1.148 169 W HN 0.149 nan 8.180 nan 0.000 0.498 170 L N 1.769 123.016 121.223 0.041 0.000 2.046 170 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 170 L C 2.496 179.228 176.870 -0.229 0.000 1.077 170 L CA 2.813 57.510 54.840 -0.238 0.000 0.747 170 L CB -1.573 40.519 42.059 0.055 0.000 0.896 170 L HN 0.106 nan 8.230 nan 0.000 0.432 171 A N -1.403 121.370 122.820 -0.079 0.000 1.908 171 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 171 A C 2.299 179.827 177.584 -0.094 0.000 1.181 171 A CA 1.940 53.940 52.037 -0.063 0.000 0.627 171 A CB -1.069 17.931 19.000 -0.000 0.000 0.818 171 A HN 0.720 nan 8.150 nan 0.000 0.445 172 H N -0.355 118.599 119.070 -0.194 0.000 2.321 172 H HA -0.074 4.482 4.556 -0.000 0.000 0.300 172 H C 2.011 177.162 175.328 -0.296 0.000 1.087 172 H CA 1.852 57.776 56.048 -0.207 0.000 1.319 172 H CB 0.028 29.681 29.762 -0.182 0.000 1.379 172 H HN 0.364 nan 8.280 nan 0.000 0.501 173 E N -0.054 119.836 120.200 -0.516 0.000 2.118 173 E HA -0.117 4.232 4.350 -0.000 0.000 0.195 173 E C 2.508 178.860 176.600 -0.413 0.000 0.992 173 E CA 1.071 57.124 56.400 -0.580 0.000 0.804 173 E CB -0.325 28.894 29.700 -0.802 0.000 0.741 173 E HN 0.373 nan 8.360 nan 0.000 0.458 174 V N 0.988 120.711 119.914 -0.318 0.000 2.453 174 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 174 V C 2.392 178.373 176.094 -0.189 0.000 1.048 174 V CA 1.761 63.932 62.300 -0.215 0.000 1.049 174 V CB -0.398 31.335 31.823 -0.151 0.000 0.672 174 V HN 0.181 nan 8.190 nan 0.000 0.457 175 E N 0.611 120.686 120.200 -0.209 0.000 2.110 175 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 175 E C 2.018 178.477 176.600 -0.235 0.000 0.988 175 E CA 1.553 57.855 56.400 -0.163 0.000 0.804 175 E CB -0.353 29.260 29.700 -0.146 0.000 0.745 175 E HN 0.343 nan 8.360 nan 0.000 0.458 176 V N 0.640 120.336 119.914 -0.364 0.000 2.343 176 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 176 V C 2.468 178.396 176.094 -0.276 0.000 1.051 176 V CA 1.737 63.826 62.300 -0.352 0.000 1.036 176 V CB -0.491 31.088 31.823 -0.406 0.000 0.654 176 V HN 0.321 nan 8.190 nan 0.000 0.451 177 L N 0.013 121.084 121.223 -0.252 0.000 2.042 177 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 177 L C 2.729 179.546 176.870 -0.088 0.000 1.076 177 L CA 1.621 56.352 54.840 -0.182 0.000 0.749 177 L CB -0.796 41.157 42.059 -0.177 0.000 0.893 177 L HN 0.375 nan 8.230 nan 0.000 0.432 178 A N -0.578 122.201 122.820 -0.067 0.000 1.902 178 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 178 A C 2.264 179.859 177.584 0.018 0.000 1.181 178 A CA 1.917 53.975 52.037 0.035 0.000 0.623 178 A CB -0.580 18.450 19.000 0.050 0.000 0.818 178 A HN 0.496 nan 8.150 nan 0.000 0.443 179 Q N -0.439 119.268 119.800 -0.155 0.000 2.084 179 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 179 Q C 2.018 177.910 176.000 -0.181 0.000 0.978 179 Q CA 1.425 57.005 55.803 -0.372 0.000 0.844 179 Q CB -0.240 28.047 28.738 -0.751 0.000 0.898 179 Q HN 0.686 nan 8.270 nan 0.000 0.426 180 L N -0.329 120.818 121.223 -0.126 0.000 2.012 180 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 180 L C 2.485 179.389 176.870 0.057 0.000 1.073 180 L CA 1.380 56.190 54.840 -0.050 0.000 0.748 180 L CB -0.665 41.359 42.059 -0.058 0.000 0.891 180 L HN 0.363 nan 8.230 nan 0.000 0.431 181 Y N 0.692 120.947 120.300 -0.075 0.000 2.145 181 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 181 Y C 2.325 178.205 175.900 -0.033 0.000 1.145 181 Y CA 1.364 59.437 58.100 -0.046 0.000 1.148 181 Y CB -0.421 38.013 38.460 -0.043 0.000 0.981 181 Y HN 0.009 nan 8.280 nan 0.000 0.507 182 L N -1.257 119.927 121.223 -0.064 0.000 2.093 182 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 182 L C 2.283 179.097 176.870 -0.094 0.000 1.085 182 L CA 1.756 56.514 54.840 -0.136 0.000 0.755 182 L CB -0.926 41.120 42.059 -0.022 0.000 0.904 182 L HN 0.103 nan 8.230 nan 0.000 0.435 183 T N -1.188 113.333 114.554 -0.055 0.000 2.746 183 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 183 T C 1.946 176.623 174.700 -0.038 0.000 1.039 183 T CA 1.930 64.005 62.100 -0.043 0.000 1.142 183 T CB -0.351 68.490 68.868 -0.046 0.000 0.866 183 T HN 0.564 nan 8.240 nan 0.000 0.444 184 T N 0.595 115.134 114.554 -0.025 0.000 2.942 184 T HA 0.092 4.442 4.350 -0.000 0.000 0.265 184 T C 1.894 176.570 174.700 -0.041 0.000 1.062 184 T CA 0.264 62.360 62.100 -0.007 0.000 1.139 184 T CB -0.517 68.378 68.868 0.044 0.000 0.883 184 T HN 0.068 nan 8.240 nan 0.000 0.468 185 L N 1.814 122.966 121.223 -0.119 0.000 2.131 185 L HA 0.283 4.623 4.340 -0.000 0.000 0.210 185 L C 2.797 179.599 176.870 -0.113 0.000 1.092 185 L CA 1.280 56.015 54.840 -0.176 0.000 0.759 185 L CB -1.194 40.631 42.059 -0.390 0.000 0.903 185 L HN 0.425 nan 8.230 nan 0.000 0.435 186 A N -1.251 121.514 122.820 -0.091 0.000 2.066 186 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 186 A C 1.979 179.539 177.584 -0.041 0.000 1.157 186 A CA 1.296 53.296 52.037 -0.061 0.000 0.670 186 A CB -0.419 18.552 19.000 -0.050 0.000 0.804 186 A HN 0.357 nan 8.150 nan 0.000 0.453 187 I N -1.815 118.735 120.570 -0.034 0.000 2.685 187 I HA 0.093 4.263 4.170 -0.000 0.000 0.251 187 I C 1.046 177.153 176.117 -0.017 0.000 1.102 187 I CA 1.306 62.594 61.300 -0.020 0.000 1.442 187 I CB -1.048 36.945 38.000 -0.012 0.000 1.194 187 I HN 0.232 nan 8.210 nan 0.000 0.448 188 T N 0.758 115.303 114.554 -0.016 0.000 2.952 188 T HA 0.371 4.721 4.350 -0.000 0.000 0.305 188 T C -1.766 172.929 174.700 -0.008 0.000 1.064 188 T CA -0.493 61.603 62.100 -0.008 0.000 1.008 188 T CB 1.683 70.553 68.868 0.004 0.000 1.078 188 T HN 0.045 nan 8.240 nan 0.000 0.459 189 D N 4.334 124.730 120.400 -0.006 0.000 2.575 189 D HA 0.525 5.165 4.640 -0.000 0.000 0.250 189 D C -1.947 174.359 176.300 0.010 0.000 1.279 189 D CA -1.050 52.949 54.000 -0.001 0.000 0.925 189 D CB 1.746 42.534 40.800 -0.020 0.000 1.261 189 D HN 0.471 nan 8.370 nan 0.000 0.567 190 P HA 0.398 nan 4.420 nan 0.000 0.278 190 P C -0.609 176.727 177.300 0.061 0.000 1.266 190 P CA -0.625 62.505 63.100 0.050 0.000 0.807 190 P CB 0.922 32.653 31.700 0.052 0.000 1.094 191 V N 1.748 121.728 119.914 0.111 0.000 2.546 191 V HA 0.208 4.328 4.120 -0.000 0.000 0.284 191 V C -1.930 174.208 176.094 0.073 0.000 1.050 191 V CA -1.347 61.019 62.300 0.110 0.000 0.981 191 V CB 0.305 32.255 31.823 0.210 0.000 0.990 191 V HN 0.615 nan 8.190 nan 0.000 0.474 192 P HA 0.187 nan 4.420 nan 0.000 0.265 192 P C -0.669 176.645 177.300 0.023 0.000 1.187 192 P CA 0.259 63.377 63.100 0.030 0.000 0.766 192 P CB 0.427 32.142 31.700 0.025 0.000 0.820 193 V N 0.653 120.572 119.914 0.008 0.000 3.074 193 V HA 0.540 4.660 4.120 -0.000 0.000 0.314 193 V C -0.453 175.636 176.094 -0.007 0.000 1.117 193 V CA -1.257 61.040 62.300 -0.006 0.000 1.014 193 V CB 1.585 33.396 31.823 -0.020 0.000 1.057 193 V HN 0.213 nan 8.190 nan 0.000 0.438 194 L N 2.799 124.015 121.223 -0.011 0.000 2.371 194 L HA 0.516 4.856 4.340 -0.000 0.000 0.272 194 L C 1.086 177.945 176.870 -0.018 0.000 1.124 194 L CA 0.015 54.847 54.840 -0.012 0.000 0.816 194 L CB 1.644 43.700 42.059 -0.006 0.000 1.129 194 L HN 1.070 nan 8.230 nan 0.000 0.448 195 S N 0.188 115.876 115.700 -0.020 0.000 2.589 195 S HA 0.033 4.503 4.470 -0.000 0.000 0.265 195 S C 0.589 175.174 174.600 -0.024 0.000 1.342 195 S CA -0.639 57.548 58.200 -0.021 0.000 1.005 195 S CB 0.869 64.056 63.200 -0.020 0.000 0.909 195 S HN 0.607 nan 8.310 nan 0.000 0.555 196 D N 1.222 121.608 120.400 -0.023 0.000 2.178 196 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 196 D C 1.839 178.122 176.300 -0.029 0.000 0.980 196 D CA 1.637 55.623 54.000 -0.024 0.000 0.842 196 D CB -0.356 40.432 40.800 -0.020 0.000 0.948 196 D HN 0.814 nan 8.370 nan 0.000 0.472 197 E N 0.483 120.666 120.200 -0.028 0.000 2.077 197 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 197 E C 1.907 178.481 176.600 -0.043 0.000 0.989 197 E CA 0.994 57.375 56.400 -0.032 0.000 0.800 197 E CB -0.023 29.659 29.700 -0.029 0.000 0.746 197 E HN 0.126 nan 8.360 nan 0.000 0.452 198 E N 1.024 121.197 120.200 -0.044 0.000 2.077 198 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 198 E C 1.839 178.397 176.600 -0.071 0.000 0.989 198 E CA 0.934 57.298 56.400 -0.059 0.000 0.800 198 E CB -0.100 29.568 29.700 -0.053 0.000 0.746 198 E HN 0.151 nan 8.360 nan 0.000 0.452 199 I N 0.785 121.322 120.570 -0.055 0.000 2.361 199 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 199 I C 2.253 178.322 176.117 -0.081 0.000 1.133 199 I CA 1.241 62.504 61.300 -0.063 0.000 1.413 199 I CB -1.529 36.448 38.000 -0.037 0.000 1.073 199 I HN 0.180 nan 8.210 nan 0.000 0.424 200 A N 0.708 123.491 122.820 -0.061 0.000 1.902 200 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 200 A C 2.544 180.084 177.584 -0.073 0.000 1.181 200 A CA 1.768 53.772 52.037 -0.055 0.000 0.623 200 A CB -0.910 18.067 19.000 -0.039 0.000 0.818 200 A HN 0.243 nan 8.150 nan 0.000 0.443 201 V N -0.472 119.391 119.914 -0.085 0.000 2.343 201 V HA -0.213 3.906 4.120 -0.000 0.000 0.247 201 V C 2.568 178.571 176.094 -0.152 0.000 1.051 201 V CA 1.922 64.163 62.300 -0.099 0.000 1.036 201 V CB -0.651 31.114 31.823 -0.097 0.000 0.654 201 V HN 0.374 nan 8.190 nan 0.000 0.451 202 V N -0.335 119.449 119.914 -0.217 0.000 2.343 202 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 202 V C 2.301 178.099 176.094 -0.494 0.000 1.051 202 V CA 1.834 63.894 62.300 -0.400 0.000 1.036 202 V CB -0.480 31.098 31.823 -0.409 0.000 0.654 202 V HN 0.438 nan 8.190 nan 0.000 0.451 203 L N -0.387 120.666 121.223 -0.283 0.000 2.046 203 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 203 L C 2.588 179.435 176.870 -0.039 0.000 1.077 203 L CA 1.760 56.518 54.840 -0.137 0.000 0.747 203 L CB -0.423 41.609 42.059 -0.045 0.000 0.896 203 L HN 0.347 nan 8.230 nan 0.000 0.432 204 E N 0.207 120.378 120.200 -0.049 0.000 2.072 204 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 204 E C 2.151 178.763 176.600 0.020 0.000 0.985 204 E CA 1.167 57.564 56.400 -0.005 0.000 0.801 204 E CB 0.136 29.826 29.700 -0.016 0.000 0.750 204 E HN 0.242 nan 8.360 nan 0.000 0.452 205 K N -0.545 119.846 120.400 -0.015 0.000 2.097 205 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 205 K C 1.732 178.457 176.600 0.209 0.000 1.049 205 K CA 0.942 57.257 56.287 0.047 0.000 0.933 205 K CB -0.168 32.329 32.500 -0.005 0.000 0.717 205 K HN 0.168 nan 8.250 nan 0.000 0.442 206 F N 1.820 121.792 119.950 0.037 0.000 2.333 206 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 206 F C 1.883 177.703 175.800 0.034 0.000 1.083 206 F CA 0.942 58.973 58.000 0.051 0.000 1.395 206 F CB -0.431 38.619 39.000 0.083 0.000 1.056 206 F HN -0.023 nan 8.300 nan 0.000 0.529 207 K N -0.453 120.068 120.400 0.203 0.000 2.062 207 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 207 K C 1.205 177.855 176.600 0.082 0.000 1.051 207 K CA 0.959 57.315 56.287 0.116 0.000 0.941 207 K CB -0.355 32.193 32.500 0.080 0.000 0.719 207 K HN 0.085 nan 8.250 nan 0.000 0.440 208 T N 0.000 114.602 114.554 0.080 0.000 3.816 208 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 208 T CA 0.000 62.133 62.100 0.056 0.000 1.349 208 T CB 0.000 68.898 68.868 0.049 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658