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 1jd2_1_Z DATA FIRST_RESID 4 DATA SEQUENCE FRNNYDGDTV TFSPTGRLFQ VEYALEAIKQ GSVTVGLRSN THAVLVALKR DATA SEQUENCE NADELSSXXY QKKIIKCDEH MGLSLAGLAP DARVLSNYLR QQCNYSSLVF DATA SEQUENCE NRKLAVERAG HLLCDKAQKN TQSYGGRPYG VGLLIIGYDK SGAHLLEFQP DATA SEQUENCE SGNVTELYGT AIGARSQGAK TYLERTIXXD GNPDELIKAG VEAISQSLRD DATA SEQUENCE EXSNXXLSIA IVGKDTPFTI YDGEAVAKYI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.806 175.800 0.009 0.000 0.967 4 F CA 0.000 58.036 58.000 0.060 0.000 1.383 4 F CB 0.000 39.036 39.000 0.060 0.000 1.145 5 R N 0.824 121.270 120.500 -0.090 0.000 2.115 5 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 5 R C 1.375 177.548 176.300 -0.211 0.000 1.133 5 R CA 2.324 58.239 56.100 -0.309 0.000 0.935 5 R CB -0.871 29.273 30.300 -0.261 0.000 0.853 5 R HN 0.445 nan 8.270 nan 0.000 0.433 6 N N 0.023 118.660 118.700 -0.105 0.000 2.666 6 N HA -0.081 4.659 4.740 -0.000 0.000 0.194 6 N C 0.188 175.607 175.510 -0.151 0.000 1.220 6 N CA 0.764 53.758 53.050 -0.094 0.000 0.928 6 N CB 0.064 38.525 38.487 -0.044 0.000 0.997 6 N HN 0.291 nan 8.380 nan 0.000 0.447 7 N N -1.926 116.622 118.700 -0.253 0.000 2.348 7 N HA 0.092 4.832 4.740 -0.000 0.000 0.183 7 N C -0.272 174.893 175.510 -0.575 0.000 1.094 7 N CA 0.287 53.077 53.050 -0.434 0.000 0.885 7 N CB 0.427 38.559 38.487 -0.592 0.000 1.065 7 N HN 0.235 nan 8.380 nan 0.000 0.472 8 Y N -0.284 119.893 120.300 -0.204 0.000 2.675 8 Y HA 0.221 4.771 4.550 -0.000 0.000 0.248 8 Y C 0.315 176.072 175.900 -0.238 0.000 1.161 8 Y CA -0.637 57.339 58.100 -0.206 0.000 1.203 8 Y CB 0.401 38.704 38.460 -0.262 0.000 1.262 8 Y HN 0.062 nan 8.280 nan 0.000 0.544 9 D N -1.449 118.856 120.400 -0.158 0.000 2.479 9 D HA 0.156 4.795 4.640 -0.000 0.000 0.218 9 D C 1.676 177.886 176.300 -0.150 0.000 1.177 9 D CA 0.364 54.239 54.000 -0.208 0.000 0.830 9 D CB -0.155 40.457 40.800 -0.313 0.000 1.014 9 D HN 0.246 nan 8.370 nan 0.000 0.503 10 G N 0.448 109.197 108.800 -0.086 0.000 2.404 10 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.215 10 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.215 10 G C -0.032 174.837 174.900 -0.051 0.000 1.174 10 G CA 0.848 45.914 45.100 -0.057 0.000 0.780 10 G HN 0.482 nan 8.290 nan 0.000 0.537 11 D N -2.696 117.684 120.400 -0.034 0.000 2.596 11 D HA 0.424 5.064 4.640 -0.000 0.000 0.234 11 D C 0.289 176.568 176.300 -0.036 0.000 1.181 11 D CA -0.598 53.383 54.000 -0.033 0.000 0.856 11 D CB 0.936 41.752 40.800 0.027 0.000 1.498 11 D HN -0.133 nan 8.370 nan 0.000 0.446 12 T N -0.799 113.724 114.554 -0.052 0.000 3.163 12 T HA -0.056 4.294 4.350 -0.000 0.000 0.260 12 T C 1.302 175.955 174.700 -0.077 0.000 1.156 12 T CA 0.096 62.162 62.100 -0.057 0.000 1.072 12 T CB 0.005 68.837 68.868 -0.061 0.000 0.937 12 T HN 0.252 nan 8.240 nan 0.000 0.528 13 V N 1.792 121.673 119.914 -0.054 0.000 3.596 13 V HA 0.190 4.310 4.120 -0.000 0.000 0.289 13 V C 0.103 176.118 176.094 -0.132 0.000 1.336 13 V CA 0.433 62.675 62.300 -0.096 0.000 1.137 13 V CB -0.420 31.404 31.823 0.002 0.000 0.966 13 V HN 0.386 nan 8.190 nan 0.000 0.428 14 T N 1.408 115.920 114.554 -0.070 0.000 2.779 14 T HA 0.482 4.832 4.350 -0.000 0.000 0.280 14 T C -0.842 173.921 174.700 0.106 0.000 0.987 14 T CA -0.195 61.911 62.100 0.011 0.000 0.966 14 T CB 1.189 70.112 68.868 0.091 0.000 0.933 14 T HN 0.029 nan 8.240 nan 0.000 0.442 15 F N 2.974 122.948 119.950 0.040 0.000 2.394 15 F HA 0.465 4.992 4.527 -0.000 0.000 0.340 15 F C 1.344 177.107 175.800 -0.061 0.000 1.105 15 F CA -1.499 56.502 58.000 0.001 0.000 1.124 15 F CB 1.198 40.188 39.000 -0.017 0.000 1.145 15 F HN 0.627 nan 8.300 nan 0.000 0.505 16 S N 4.439 120.211 115.700 0.119 0.000 2.626 16 S HA 0.294 4.764 4.470 -0.000 0.000 0.257 16 S C -1.966 172.450 174.600 -0.308 0.000 1.288 16 S CA -0.782 57.282 58.200 -0.226 0.000 0.980 16 S CB 0.942 64.137 63.200 -0.008 0.000 0.975 16 S HN 0.402 nan 8.310 nan 0.000 0.577 17 P HA 0.130 nan 4.420 nan 0.000 0.235 17 P C 1.152 178.378 177.300 -0.124 0.000 1.177 17 P CA 0.740 63.701 63.100 -0.232 0.000 0.785 17 P CB -0.143 31.444 31.700 -0.189 0.000 0.885 18 T N -4.539 109.956 114.554 -0.099 0.000 3.043 18 T HA 0.250 4.600 4.350 -0.000 0.000 0.263 18 T C 1.539 176.156 174.700 -0.139 0.000 1.094 18 T CA 0.767 62.828 62.100 -0.064 0.000 1.127 18 T CB -0.608 68.260 68.868 0.000 0.000 0.905 18 T HN 0.179 nan 8.240 nan 0.000 0.490 19 G N 1.433 110.105 108.800 -0.213 0.000 2.145 19 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.145 19 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.145 19 G C 0.011 174.690 174.900 -0.368 0.000 1.017 19 G CA -0.612 44.251 45.100 -0.395 0.000 0.682 19 G HN 0.589 nan 8.290 nan 0.000 0.504 20 R N -0.919 119.460 120.500 -0.202 0.000 2.608 20 R HA 0.838 5.178 4.340 -0.000 0.000 0.255 20 R C -0.055 176.233 176.300 -0.021 0.000 1.086 20 R CA -0.667 55.322 56.100 -0.185 0.000 1.125 20 R CB 0.979 31.075 30.300 -0.340 0.000 1.193 20 R HN 0.137 nan 8.270 nan 0.000 0.553 21 L N 2.129 123.314 121.223 -0.062 0.000 2.454 21 L HA 0.258 4.598 4.340 -0.000 0.000 0.258 21 L C 0.038 176.854 176.870 -0.089 0.000 1.025 21 L CA -0.303 54.580 54.840 0.073 0.000 0.901 21 L CB 0.929 43.064 42.059 0.126 0.000 1.210 21 L HN 0.658 nan 8.230 nan 0.000 0.457 22 F N 0.450 120.359 119.950 -0.070 0.000 2.069 22 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 22 F C 2.434 178.003 175.800 -0.386 0.000 1.113 22 F CA 1.455 59.332 58.000 -0.205 0.000 1.214 22 F CB 0.018 38.811 39.000 -0.345 0.000 0.978 22 F HN 0.564 nan 8.300 nan 0.000 0.474 23 Q N 0.325 119.987 119.800 -0.230 0.000 2.077 23 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 23 Q C 2.584 178.562 176.000 -0.038 0.000 0.989 23 Q CA 1.743 57.424 55.803 -0.202 0.000 0.853 23 Q CB -1.083 27.579 28.738 -0.127 0.000 0.907 23 Q HN 0.320 nan 8.270 nan 0.000 0.418 24 V N 1.384 121.283 119.914 -0.025 0.000 2.287 24 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 24 V C 2.222 178.333 176.094 0.029 0.000 1.053 24 V CA 2.016 64.316 62.300 0.001 0.000 1.027 24 V CB -0.621 31.197 31.823 -0.008 0.000 0.646 24 V HN 0.400 nan 8.190 nan 0.000 0.447 25 E N -0.751 119.463 120.200 0.023 0.000 2.118 25 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 25 E C 2.207 178.937 176.600 0.217 0.000 0.992 25 E CA 1.659 58.096 56.400 0.063 0.000 0.804 25 E CB -0.237 29.439 29.700 -0.040 0.000 0.741 25 E HN 0.668 nan 8.360 nan 0.000 0.458 26 Y N 0.348 120.657 120.300 0.016 0.000 2.352 26 Y HA -0.101 4.449 4.550 -0.000 0.000 0.292 26 Y C 2.252 178.162 175.900 0.016 0.000 1.136 26 Y CA 0.516 58.640 58.100 0.039 0.000 1.227 26 Y CB -0.872 37.628 38.460 0.068 0.000 0.991 26 Y HN 0.035 nan 8.280 nan 0.000 0.545 27 A N 0.077 122.999 122.820 0.170 0.000 1.841 27 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 27 A C 2.151 179.767 177.584 0.053 0.000 1.195 27 A CA 1.438 53.527 52.037 0.086 0.000 0.611 27 A CB -1.143 17.888 19.000 0.051 0.000 0.835 27 A HN 0.305 nan 8.150 nan 0.000 0.443 28 L N -0.157 121.085 121.223 0.032 0.000 2.211 28 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 28 L C 2.355 179.231 176.870 0.011 0.000 1.092 28 L CA 2.208 57.050 54.840 0.003 0.000 0.767 28 L CB -0.655 41.397 42.059 -0.012 0.000 0.894 28 L HN 0.516 nan 8.230 nan 0.000 0.437 29 E N -0.744 119.470 120.200 0.024 0.000 2.152 29 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 29 E C 2.261 178.869 176.600 0.012 0.000 0.983 29 E CA 0.934 57.339 56.400 0.008 0.000 0.818 29 E CB -0.143 29.549 29.700 -0.014 0.000 0.758 29 E HN 0.406 nan 8.360 nan 0.000 0.467 30 A N 0.285 123.121 122.820 0.026 0.000 2.019 30 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 30 A C 2.131 179.731 177.584 0.027 0.000 1.164 30 A CA 1.117 53.170 52.037 0.028 0.000 0.644 30 A CB -0.572 18.451 19.000 0.039 0.000 0.805 30 A HN 0.320 nan 8.150 nan 0.000 0.449 31 I N -1.025 119.560 120.570 0.024 0.000 2.193 31 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 31 I C 2.334 178.463 176.117 0.020 0.000 1.084 31 I CA 1.500 62.814 61.300 0.023 0.000 1.365 31 I CB -0.226 37.781 38.000 0.011 0.000 1.064 31 I HN 0.152 nan 8.210 nan 0.000 0.410 32 K N 0.269 120.677 120.400 0.012 0.000 2.286 32 K HA -0.234 4.086 4.320 -0.000 0.000 0.203 32 K C 1.997 178.604 176.600 0.012 0.000 1.045 32 K CA 1.107 57.400 56.287 0.010 0.000 0.935 32 K CB -0.084 32.418 32.500 0.004 0.000 0.737 32 K HN 0.319 nan 8.250 nan 0.000 0.460 33 Q N -0.343 119.465 119.800 0.013 0.000 2.356 33 Q HA 0.080 4.420 4.340 -0.000 0.000 0.205 33 Q C 0.514 176.526 176.000 0.020 0.000 0.901 33 Q CA -0.118 55.693 55.803 0.013 0.000 0.938 33 Q CB 0.577 29.321 28.738 0.009 0.000 1.081 33 Q HN 0.283 nan 8.270 nan 0.000 0.517 34 G N 0.331 109.146 108.800 0.025 0.000 2.616 34 G HA2 0.146 4.106 3.960 -0.000 0.000 0.268 34 G HA3 0.146 4.106 3.960 -0.000 0.000 0.268 34 G C -0.138 174.783 174.900 0.034 0.000 1.213 34 G CA -0.266 44.853 45.100 0.032 0.000 0.926 34 G HN 0.204 nan 8.290 nan 0.000 0.523 35 S N -2.154 113.570 115.700 0.041 0.000 2.618 35 S HA 0.301 4.771 4.470 -0.000 0.000 0.254 35 S C 0.146 174.771 174.600 0.042 0.000 1.284 35 S CA 0.018 58.246 58.200 0.046 0.000 0.975 35 S CB 0.791 64.027 63.200 0.060 0.000 1.022 35 S HN 0.937 nan 8.310 nan 0.000 0.571 36 V N 0.083 120.022 119.914 0.041 0.000 2.864 36 V HA 0.788 4.908 4.120 -0.000 0.000 0.314 36 V C -0.346 175.769 176.094 0.034 0.000 1.073 36 V CA 0.085 62.406 62.300 0.035 0.000 0.956 36 V CB 1.976 33.816 31.823 0.027 0.000 1.023 36 V HN 1.031 nan 8.190 nan 0.000 0.435 37 T N 3.554 118.129 114.554 0.034 0.000 2.853 37 T HA 0.715 5.065 4.350 -0.000 0.000 0.311 37 T C -1.784 172.936 174.700 0.034 0.000 1.307 37 T CA -0.268 61.851 62.100 0.033 0.000 1.019 37 T CB 1.623 70.517 68.868 0.044 0.000 1.264 37 T HN 0.747 nan 8.240 nan 0.000 0.497 38 V N 1.405 121.336 119.914 0.029 0.000 2.962 38 V HA 0.961 5.081 4.120 -0.000 0.000 0.313 38 V C 0.493 176.612 176.094 0.040 0.000 1.099 38 V CA -0.651 61.670 62.300 0.036 0.000 0.971 38 V CB 2.094 33.934 31.823 0.028 0.000 1.028 38 V HN 1.181 nan 8.190 nan 0.000 0.430 39 G N 2.176 111.009 108.800 0.055 0.000 2.620 39 G HA2 0.862 4.822 3.960 -0.000 0.000 0.301 39 G HA3 0.862 4.822 3.960 -0.000 0.000 0.301 39 G C -1.451 173.494 174.900 0.074 0.000 1.347 39 G CA -0.665 44.472 45.100 0.061 0.000 0.971 39 G HN 1.210 nan 8.290 nan 0.000 0.488 40 L N -0.618 120.652 121.223 0.078 0.000 2.612 40 L HA 0.896 5.236 4.340 -0.000 0.000 0.256 40 L C -1.032 175.897 176.870 0.097 0.000 0.949 40 L CA -1.415 53.481 54.840 0.094 0.000 0.867 40 L CB 2.313 44.425 42.059 0.090 0.000 1.417 40 L HN 0.824 nan 8.230 nan 0.000 0.414 41 R N 0.902 121.471 120.500 0.116 0.000 2.686 41 R HA 0.800 5.140 4.340 -0.000 0.000 0.283 41 R C -0.482 175.893 176.300 0.126 0.000 0.978 41 R CA -0.036 56.132 56.100 0.114 0.000 0.897 41 R CB 2.052 32.404 30.300 0.086 0.000 1.192 41 R HN 0.920 nan 8.270 nan 0.000 0.457 42 S N 1.191 116.966 115.700 0.126 0.000 2.414 42 S HA 0.217 4.687 4.470 -0.000 0.000 0.267 42 S C 0.266 174.936 174.600 0.116 0.000 1.165 42 S CA -0.663 57.607 58.200 0.117 0.000 1.028 42 S CB 0.497 63.763 63.200 0.110 0.000 1.154 42 S HN 0.741 nan 8.310 nan 0.000 0.472 43 N N 0.415 119.184 118.700 0.115 0.000 2.280 43 N HA 0.130 4.870 4.740 -0.000 0.000 0.192 43 N C 0.847 176.451 175.510 0.157 0.000 1.109 43 N CA 1.068 54.175 53.050 0.095 0.000 0.855 43 N CB 0.475 39.009 38.487 0.077 0.000 0.974 43 N HN 0.854 nan 8.380 nan 0.000 0.482 44 T N -4.045 110.654 114.554 0.241 0.000 3.009 44 T HA 0.227 4.577 4.350 -0.000 0.000 0.267 44 T C -0.098 174.799 174.700 0.327 0.000 0.942 44 T CA 0.001 62.314 62.100 0.354 0.000 0.883 44 T CB 0.451 69.537 68.868 0.364 0.000 1.192 44 T HN -0.054 nan 8.240 nan 0.000 0.524 45 H N 0.536 119.684 119.070 0.130 0.000 2.961 45 H HA 0.833 5.389 4.556 -0.000 0.000 0.371 45 H C -0.968 174.418 175.328 0.096 0.000 1.190 45 H CA -0.437 55.672 56.048 0.103 0.000 1.138 45 H CB 1.989 31.782 29.762 0.050 0.000 1.816 45 H HN 0.432 nan 8.280 nan 0.000 0.551 46 A N 1.834 124.765 122.820 0.186 0.000 2.393 46 A HA 0.743 5.063 4.320 -0.000 0.000 0.306 46 A C -1.165 176.472 177.584 0.089 0.000 1.050 46 A CA -0.591 51.524 52.037 0.130 0.000 0.724 46 A CB 0.982 20.058 19.000 0.127 0.000 1.248 46 A HN 0.389 nan 8.150 nan 0.000 0.424 47 V N 1.841 121.791 119.914 0.061 0.000 2.960 47 V HA 0.636 4.756 4.120 -0.000 0.000 0.315 47 V C -0.466 175.629 176.094 0.001 0.000 1.087 47 V CA -0.691 61.615 62.300 0.010 0.000 0.982 47 V CB 1.984 33.802 31.823 -0.009 0.000 1.039 47 V HN 0.790 nan 8.190 nan 0.000 0.437 48 L N 2.433 123.633 121.223 -0.037 0.000 2.406 48 L HA 0.661 5.001 4.340 -0.000 0.000 0.272 48 L C -1.359 175.489 176.870 -0.036 0.000 0.980 48 L CA -0.581 54.249 54.840 -0.017 0.000 0.831 48 L CB 2.173 44.230 42.059 -0.003 0.000 1.253 48 L HN 0.458 nan 8.230 nan 0.000 0.406 49 V N 2.036 121.938 119.914 -0.021 0.000 2.487 49 V HA 0.853 4.973 4.120 -0.000 0.000 0.298 49 V C -0.152 175.938 176.094 -0.007 0.000 1.028 49 V CA -0.570 61.710 62.300 -0.033 0.000 0.860 49 V CB 1.600 33.394 31.823 -0.049 0.000 0.991 49 V HN 0.822 nan 8.190 nan 0.000 0.427 50 A N 4.426 127.245 122.820 -0.002 0.000 2.408 50 A HA 0.790 5.110 4.320 -0.000 0.000 0.295 50 A C -1.324 176.270 177.584 0.017 0.000 1.040 50 A CA -0.554 51.494 52.037 0.017 0.000 0.707 50 A CB 1.536 20.557 19.000 0.035 0.000 1.235 50 A HN 0.853 nan 8.150 nan 0.000 0.418 51 L N 2.138 123.375 121.223 0.023 0.000 2.331 51 L HA 0.449 4.789 4.340 -0.000 0.000 0.278 51 L C 0.036 176.948 176.870 0.069 0.000 1.106 51 L CA 0.352 55.208 54.840 0.027 0.000 0.824 51 L CB 0.521 42.596 42.059 0.026 0.000 1.142 51 L HN 0.633 nan 8.230 nan 0.000 0.443 52 K N 5.229 125.691 120.400 0.103 0.000 2.156 52 K HA 0.431 4.751 4.320 -0.000 0.000 0.271 52 K C -0.571 176.227 176.600 0.330 0.000 0.995 52 K CA -0.680 55.725 56.287 0.196 0.000 0.890 52 K CB 1.483 34.125 32.500 0.237 0.000 1.073 52 K HN 0.507 nan 8.250 nan 0.000 0.454 53 R N 2.598 123.215 120.500 0.193 0.000 2.312 53 R HA 0.111 4.451 4.340 -0.000 0.000 0.311 53 R C -0.630 175.637 176.300 -0.054 0.000 1.004 53 R CA -0.630 55.539 56.100 0.116 0.000 0.902 53 R CB 0.552 30.887 30.300 0.058 0.000 1.073 53 R HN 0.742 nan 8.270 nan 0.000 0.457 54 N N 3.344 121.905 118.700 -0.230 0.000 2.456 54 N HA 0.218 4.958 4.740 -0.000 0.000 0.296 54 N C -0.187 175.211 175.510 -0.187 0.000 1.102 54 N CA -0.566 52.234 53.050 -0.417 0.000 0.924 54 N CB 1.879 39.850 38.487 -0.861 0.000 1.186 54 N HN 0.556 nan 8.380 nan 0.000 0.492 55 A N 0.466 123.196 122.820 -0.150 0.000 2.132 55 A HA 0.162 4.482 4.320 -0.000 0.000 0.213 55 A C -0.058 177.481 177.584 -0.075 0.000 1.154 55 A CA 0.652 52.640 52.037 -0.083 0.000 0.753 55 A CB -0.195 18.768 19.000 -0.061 0.000 0.826 55 A HN 0.775 nan 8.150 nan 0.000 0.469 56 D N -2.536 117.801 120.400 -0.105 0.000 2.639 56 D HA 0.216 4.856 4.640 -0.000 0.000 0.271 56 D C -0.851 175.388 176.300 -0.101 0.000 1.254 56 D CA -0.404 53.551 54.000 -0.075 0.000 0.810 56 D CB 0.803 41.572 40.800 -0.052 0.000 1.351 56 D HN -0.101 nan 8.370 nan 0.000 0.427 57 E N 0.107 120.278 120.200 -0.047 0.000 2.485 57 E HA 0.081 4.431 4.350 -0.000 0.000 0.194 57 E C 0.692 177.284 176.600 -0.014 0.000 1.098 57 E CA 0.322 56.712 56.400 -0.017 0.000 0.878 57 E CB 0.076 29.790 29.700 0.023 0.000 0.939 57 E HN 0.098 nan 8.360 nan 0.000 0.503 58 L N -0.652 120.546 121.223 -0.042 0.000 2.906 58 L HA 0.240 4.580 4.340 -0.000 0.000 0.255 58 L C 0.340 177.184 176.870 -0.044 0.000 1.166 58 L CA -0.058 54.767 54.840 -0.025 0.000 0.977 58 L CB 0.122 42.171 42.059 -0.017 0.000 1.313 58 L HN -0.038 nan 8.230 nan 0.000 0.549 59 S N -2.164 113.475 115.700 -0.103 0.000 2.726 59 S HA 0.748 5.218 4.470 -0.000 0.000 0.308 59 S C 0.353 174.873 174.600 -0.133 0.000 1.115 59 S CA -0.081 58.051 58.200 -0.113 0.000 0.965 59 S CB 1.599 64.717 63.200 -0.136 0.000 1.145 59 S HN 0.191 nan 8.310 nan 0.000 0.532 64 Q N 4.190 124.046 119.800 0.093 0.000 3.251 64 Q HA -0.120 4.220 4.340 -0.000 0.000 0.380 64 Q C 0.043 176.098 176.000 0.091 0.000 1.047 64 Q CA 0.515 56.362 55.803 0.074 0.000 1.231 64 Q CB 0.555 29.320 28.738 0.045 0.000 1.012 64 Q HN 0.644 nan 8.270 nan 0.000 0.438 65 K N 3.997 124.444 120.400 0.079 0.000 2.491 65 K HA -0.059 4.261 4.320 -0.000 0.000 0.279 65 K C -0.169 176.474 176.600 0.071 0.000 1.026 65 K CA 0.512 56.844 56.287 0.075 0.000 1.070 65 K CB 0.650 33.189 32.500 0.065 0.000 0.887 65 K HN 0.432 nan 8.250 nan 0.000 0.481 66 K N 3.174 123.617 120.400 0.073 0.000 2.413 66 K HA 0.236 4.556 4.320 -0.000 0.000 0.204 66 K C -0.118 176.528 176.600 0.077 0.000 1.041 66 K CA -0.098 56.232 56.287 0.071 0.000 1.082 66 K CB 0.280 32.822 32.500 0.070 0.000 0.871 66 K HN 0.608 nan 8.250 nan 0.000 0.535 67 I N 1.565 122.186 120.570 0.085 0.000 2.509 67 I HA 0.454 4.624 4.170 -0.000 0.000 0.293 67 I C -0.499 175.697 176.117 0.132 0.000 1.020 67 I CA -1.080 60.292 61.300 0.120 0.000 1.088 67 I CB 1.867 39.941 38.000 0.124 0.000 1.267 67 I HN -0.189 nan 8.210 nan 0.000 0.430 68 I N 4.612 125.265 120.570 0.139 0.000 2.569 68 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 68 I C -0.354 175.726 176.117 -0.062 0.000 1.088 68 I CA -0.787 60.548 61.300 0.059 0.000 1.047 68 I CB 2.218 40.220 38.000 0.004 0.000 1.237 68 I HN 0.527 nan 8.210 nan 0.000 0.421 69 K N 4.272 124.595 120.400 -0.128 0.000 2.322 69 K HA 0.278 4.598 4.320 -0.000 0.000 0.283 69 K C 0.042 176.399 176.600 -0.406 0.000 1.042 69 K CA -0.293 55.672 56.287 -0.537 0.000 0.958 69 K CB 1.075 33.446 32.500 -0.214 0.000 0.984 69 K HN 0.829 nan 8.250 nan 0.000 0.473 70 C N 3.070 122.055 119.300 -0.524 0.000 2.865 70 C HA 0.288 4.748 4.460 -0.000 0.000 0.280 70 C C 0.152 174.996 174.990 -0.244 0.000 1.255 70 C CA -0.195 58.634 59.018 -0.314 0.000 1.705 70 C CB -0.517 27.042 27.740 -0.302 0.000 2.080 70 C HN 0.917 nan 8.230 nan 0.000 0.591 71 D N -1.329 118.902 120.400 -0.281 0.000 2.808 71 D HA 0.051 4.691 4.640 -0.000 0.000 0.294 71 D C -0.107 176.140 176.300 -0.090 0.000 1.278 71 D CA -0.319 53.613 54.000 -0.114 0.000 0.756 71 D CB 0.563 41.366 40.800 0.004 0.000 1.271 71 D HN -0.182 nan 8.370 nan 0.000 0.425 72 E N -0.396 119.825 120.200 0.035 0.000 2.463 72 E HA -0.155 4.195 4.350 -0.000 0.000 0.201 72 E C 0.785 177.479 176.600 0.158 0.000 1.045 72 E CA 0.999 57.444 56.400 0.076 0.000 0.872 72 E CB -0.293 29.449 29.700 0.070 0.000 0.797 72 E HN 0.536 nan 8.360 nan 0.000 0.538 73 H N -2.530 116.534 119.070 -0.009 0.000 2.916 73 H HA 0.511 5.067 4.556 -0.000 0.000 0.262 73 H C 0.354 175.702 175.328 0.033 0.000 1.178 73 H CA -0.372 55.704 56.048 0.046 0.000 1.090 73 H CB 0.484 30.277 29.762 0.052 0.000 1.657 73 H HN -0.106 nan 8.280 nan 0.000 0.601 74 M N 0.483 119.849 119.600 -0.390 0.000 2.643 74 M HA 0.543 5.023 4.480 -0.000 0.000 0.276 74 M C -1.753 174.138 176.300 -0.681 0.000 1.200 74 M CA -0.246 54.788 55.300 -0.444 0.000 0.863 74 M CB 2.369 34.582 32.600 -0.644 0.000 1.711 74 M HN 0.438 nan 8.290 nan 0.000 0.492 75 G N 2.030 110.559 108.800 -0.451 0.000 2.441 75 G HA2 0.633 4.593 3.960 -0.000 0.000 0.294 75 G HA3 0.633 4.593 3.960 -0.000 0.000 0.294 75 G C -2.354 172.541 174.900 -0.009 0.000 1.393 75 G CA -0.600 44.172 45.100 -0.546 0.000 0.796 75 G HN 1.125 nan 8.290 nan 0.000 0.494 76 L N -2.003 119.254 121.223 0.057 0.000 2.600 76 L HA 0.963 5.303 4.340 -0.000 0.000 0.257 76 L C -0.635 176.307 176.870 0.120 0.000 1.048 76 L CA -0.952 53.942 54.840 0.090 0.000 0.869 76 L CB 1.809 43.873 42.059 0.009 0.000 1.482 76 L HN 0.937 nan 8.230 nan 0.000 0.408 77 S N 1.499 117.260 115.700 0.101 0.000 2.503 77 S HA 0.770 5.240 4.470 -0.000 0.000 0.301 77 S C -0.565 174.086 174.600 0.085 0.000 1.087 77 S CA -0.790 57.465 58.200 0.091 0.000 1.042 77 S CB 1.658 64.907 63.200 0.082 0.000 1.043 77 S HN 0.800 nan 8.310 nan 0.000 0.489 78 L N 0.095 121.366 121.223 0.080 0.000 2.317 78 L HA 1.003 5.343 4.340 -0.000 0.000 0.281 78 L C -0.382 176.534 176.870 0.078 0.000 1.024 78 L CA -1.034 53.856 54.840 0.083 0.000 0.810 78 L CB 1.265 43.369 42.059 0.076 0.000 1.240 78 L HN 0.834 nan 8.230 nan 0.000 0.427 79 A N 2.385 125.254 122.820 0.082 0.000 2.466 79 A HA 0.902 5.222 4.320 -0.000 0.000 0.291 79 A C 0.385 178.008 177.584 0.064 0.000 1.234 79 A CA 0.265 52.342 52.037 0.067 0.000 0.752 79 A CB 0.168 19.204 19.000 0.060 0.000 1.153 79 A HN 1.746 nan 8.150 nan 0.000 0.458 80 G N 0.740 109.575 108.800 0.059 0.000 2.348 80 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.199 80 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.199 80 G C -0.517 174.417 174.900 0.057 0.000 1.235 80 G CA -0.479 44.654 45.100 0.054 0.000 1.264 80 G HN 1.020 nan 8.290 nan 0.000 0.543 81 L N 2.141 123.402 121.223 0.063 0.000 2.530 81 L HA 0.406 4.746 4.340 -0.000 0.000 0.273 81 L C 2.153 179.066 176.870 0.072 0.000 1.141 81 L CA 0.421 55.298 54.840 0.062 0.000 0.905 81 L CB 0.897 42.995 42.059 0.065 0.000 1.202 81 L HN 0.941 nan 8.230 nan 0.000 0.473 82 A N 6.368 129.223 122.820 0.058 0.000 1.851 82 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 82 A C -0.313 177.309 177.584 0.063 0.000 1.195 82 A CA 1.351 53.423 52.037 0.058 0.000 0.622 82 A CB -1.455 17.573 19.000 0.046 0.000 0.831 82 A HN 0.654 nan 8.150 nan 0.000 0.444 83 P HA -0.205 nan 4.420 nan 0.000 0.217 83 P C 0.428 177.780 177.300 0.087 0.000 1.162 83 P CA 1.872 65.007 63.100 0.059 0.000 0.901 83 P CB -0.236 31.492 31.700 0.047 0.000 0.793 84 D N -1.149 119.320 120.400 0.116 0.000 2.182 84 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 84 D C 1.979 178.373 176.300 0.156 0.000 0.986 84 D CA 1.561 55.681 54.000 0.200 0.000 0.847 84 D CB -0.944 40.017 40.800 0.268 0.000 0.942 84 D HN 0.118 nan 8.370 nan 0.000 0.467 85 A N 0.668 123.555 122.820 0.111 0.000 1.877 85 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 85 A C 2.163 179.773 177.584 0.044 0.000 1.186 85 A CA 1.688 53.770 52.037 0.074 0.000 0.620 85 A CB -0.529 18.514 19.000 0.071 0.000 0.822 85 A HN 0.137 nan 8.150 nan 0.000 0.443 86 R N -0.391 120.139 120.500 0.051 0.000 2.082 86 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 86 R C 2.034 178.357 176.300 0.038 0.000 1.136 86 R CA 2.035 58.158 56.100 0.038 0.000 0.935 86 R CB -0.641 29.683 30.300 0.040 0.000 0.842 86 R HN 0.274 nan 8.270 nan 0.000 0.430 87 V N 1.537 121.490 119.914 0.064 0.000 2.231 87 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 87 V C 2.453 178.563 176.094 0.026 0.000 1.058 87 V CA 2.189 64.534 62.300 0.075 0.000 1.022 87 V CB -0.477 31.438 31.823 0.154 0.000 0.640 87 V HN 0.371 nan 8.190 nan 0.000 0.445 88 L N 0.514 121.714 121.223 -0.039 0.000 2.046 88 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 88 L C 2.761 179.587 176.870 -0.073 0.000 1.077 88 L CA 1.861 56.611 54.840 -0.150 0.000 0.747 88 L CB -0.711 41.163 42.059 -0.307 0.000 0.896 88 L HN 0.585 nan 8.230 nan 0.000 0.432 89 S N -0.594 115.073 115.700 -0.056 0.000 2.370 89 S HA -0.264 4.206 4.470 -0.000 0.000 0.226 89 S C 1.847 176.424 174.600 -0.037 0.000 1.033 89 S CA 1.550 59.715 58.200 -0.059 0.000 1.011 89 S CB -0.786 62.387 63.200 -0.046 0.000 0.852 89 S HN 0.465 nan 8.310 nan 0.000 0.457 90 N N 0.694 119.393 118.700 -0.003 0.000 2.018 90 N HA -0.245 4.495 4.740 -0.000 0.000 0.196 90 N C 1.715 177.238 175.510 0.021 0.000 1.043 90 N CA 2.009 55.065 53.050 0.010 0.000 0.856 90 N CB -0.520 37.988 38.487 0.035 0.000 1.042 90 N HN 0.635 nan 8.380 nan 0.000 0.423 91 Y N 1.193 121.442 120.300 -0.084 0.000 2.151 91 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 91 Y C 2.427 178.262 175.900 -0.108 0.000 1.166 91 Y CA 1.331 59.374 58.100 -0.095 0.000 1.163 91 Y CB -0.380 38.004 38.460 -0.127 0.000 0.974 91 Y HN 0.115 nan 8.280 nan 0.000 0.511 92 L N 0.634 121.821 121.223 -0.060 0.000 2.017 92 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 92 L C 2.486 179.244 176.870 -0.185 0.000 1.073 92 L CA 1.727 56.469 54.840 -0.164 0.000 0.745 92 L CB -0.671 41.308 42.059 -0.133 0.000 0.894 92 L HN 0.116 nan 8.230 nan 0.000 0.432 93 R N -1.038 119.382 120.500 -0.134 0.000 2.096 93 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 93 R C 2.248 178.482 176.300 -0.109 0.000 1.139 93 R CA 2.065 58.098 56.100 -0.111 0.000 0.952 93 R CB -0.465 29.787 30.300 -0.080 0.000 0.854 93 R HN 0.560 nan 8.270 nan 0.000 0.436 94 Q N 0.161 119.880 119.800 -0.135 0.000 1.948 94 Q HA -0.200 4.140 4.340 -0.000 0.000 0.205 94 Q C 2.208 178.111 176.000 -0.163 0.000 0.992 94 Q CA 1.318 57.041 55.803 -0.133 0.000 0.849 94 Q CB -0.117 28.525 28.738 -0.160 0.000 0.918 94 Q HN 0.317 nan 8.270 nan 0.000 0.421 95 Q N -0.135 119.456 119.800 -0.348 0.000 2.308 95 Q HA -0.181 4.159 4.340 -0.000 0.000 0.209 95 Q C 2.134 178.072 176.000 -0.103 0.000 0.985 95 Q CA 0.984 56.609 55.803 -0.297 0.000 0.881 95 Q CB -0.518 27.931 28.738 -0.481 0.000 0.917 95 Q HN 0.461 nan 8.270 nan 0.000 0.443 96 C N 0.474 119.719 119.300 -0.092 0.000 2.489 96 C HA -0.069 4.391 4.460 -0.000 0.000 0.279 96 C C 2.559 177.569 174.990 0.034 0.000 1.266 96 C CA 0.405 59.413 59.018 -0.016 0.000 1.707 96 C CB -1.222 26.497 27.740 -0.034 0.000 2.059 96 C HN 0.632 nan 8.230 nan 0.000 0.481 97 N N -0.799 117.912 118.700 0.019 0.000 2.036 97 N HA -0.260 4.480 4.740 -0.000 0.000 0.195 97 N C 1.752 177.311 175.510 0.082 0.000 1.037 97 N CA 1.812 54.882 53.050 0.034 0.000 0.855 97 N CB -0.347 38.153 38.487 0.021 0.000 1.033 97 N HN 0.660 nan 8.380 nan 0.000 0.423 98 Y N 1.105 121.389 120.300 -0.028 0.000 2.193 98 Y HA -0.261 4.289 4.550 -0.000 0.000 0.285 98 Y C 2.824 178.769 175.900 0.076 0.000 1.166 98 Y CA 1.849 59.956 58.100 0.010 0.000 1.181 98 Y CB -0.404 38.051 38.460 -0.009 0.000 0.976 98 Y HN 0.032 nan 8.280 nan 0.000 0.520 99 S N -1.223 114.638 115.700 0.269 0.000 2.368 99 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 99 S C 2.227 176.902 174.600 0.126 0.000 1.029 99 S CA 1.443 59.772 58.200 0.216 0.000 0.988 99 S CB -0.549 62.714 63.200 0.105 0.000 0.838 99 S HN 0.569 nan 8.310 nan 0.000 0.462 100 S N 1.749 117.484 115.700 0.057 0.000 2.343 100 S HA -0.017 4.453 4.470 -0.000 0.000 0.219 100 S C 1.804 176.395 174.600 -0.015 0.000 1.033 100 S CA 1.511 59.720 58.200 0.015 0.000 1.014 100 S CB -0.634 62.566 63.200 -0.000 0.000 0.915 100 S HN 0.441 nan 8.310 nan 0.000 0.435 101 L N 1.023 122.216 121.223 -0.050 0.000 1.943 101 L HA -0.115 4.225 4.340 -0.000 0.000 0.215 101 L C 2.358 179.123 176.870 -0.176 0.000 1.074 101 L CA 1.253 56.028 54.840 -0.109 0.000 0.759 101 L CB -0.996 40.984 42.059 -0.132 0.000 0.888 101 L HN 0.197 nan 8.230 nan 0.000 0.433 102 V N -1.557 118.183 119.914 -0.289 0.000 2.667 102 V HA -0.194 3.926 4.120 -0.000 0.000 0.252 102 V C 1.488 177.296 176.094 -0.477 0.000 1.065 102 V CA 1.623 63.649 62.300 -0.458 0.000 1.083 102 V CB -0.406 30.938 31.823 -0.800 0.000 0.692 102 V HN 0.308 nan 8.190 nan 0.000 0.468 103 F N -1.293 118.574 119.950 -0.138 0.000 2.798 103 F HA 0.364 4.891 4.527 -0.000 0.000 0.328 103 F C 1.195 176.958 175.800 -0.061 0.000 1.098 103 F CA -0.213 57.742 58.000 -0.075 0.000 1.172 103 F CB -0.117 38.860 39.000 -0.037 0.000 1.072 103 F HN 0.093 nan 8.300 nan 0.000 0.555 104 N N 2.102 120.846 118.700 0.073 0.000 2.710 104 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 104 N C -0.019 175.511 175.510 0.033 0.000 1.059 104 N CA 0.305 53.370 53.050 0.025 0.000 0.720 104 N CB -0.372 38.115 38.487 -0.001 0.000 0.983 104 N HN 0.406 nan 8.380 nan 0.000 0.544 105 R N 1.234 121.767 120.500 0.055 0.000 2.513 105 R HA 0.262 4.602 4.340 -0.000 0.000 0.301 105 R C -0.773 175.502 176.300 -0.042 0.000 0.968 105 R CA -0.654 55.451 56.100 0.008 0.000 0.872 105 R CB 0.974 31.290 30.300 0.026 0.000 1.177 105 R HN 0.042 nan 8.270 nan 0.000 0.444 106 K N 3.676 124.001 120.400 -0.125 0.000 2.379 106 K HA 0.056 4.376 4.320 -0.000 0.000 0.284 106 K C -0.015 176.510 176.600 -0.126 0.000 1.044 106 K CA -0.404 55.725 56.287 -0.263 0.000 0.974 106 K CB 0.667 32.818 32.500 -0.582 0.000 0.962 106 K HN 0.346 nan 8.250 nan 0.000 0.474 107 L N 2.948 124.193 121.223 0.036 0.000 2.485 107 L HA 0.031 4.371 4.340 -0.000 0.000 0.275 107 L C -0.275 176.657 176.870 0.103 0.000 1.207 107 L CA 0.618 55.497 54.840 0.065 0.000 0.855 107 L CB 0.412 42.510 42.059 0.065 0.000 1.114 107 L HN 0.739 nan 8.230 nan 0.000 0.485 108 A N 4.749 127.554 122.820 -0.025 0.000 2.362 108 A HA 0.380 4.700 4.320 -0.000 0.000 0.276 108 A C 1.200 178.684 177.584 -0.165 0.000 1.153 108 A CA -0.279 51.705 52.037 -0.089 0.000 0.813 108 A CB 0.490 19.413 19.000 -0.130 0.000 1.081 108 A HN 0.798 nan 8.150 nan 0.000 0.507 109 V N 2.547 122.325 119.914 -0.228 0.000 2.252 109 V HA -0.307 3.813 4.120 -0.000 0.000 0.249 109 V C 2.517 178.411 176.094 -0.333 0.000 1.056 109 V CA 2.629 64.760 62.300 -0.281 0.000 1.022 109 V CB -0.935 30.685 31.823 -0.339 0.000 0.641 109 V HN 1.117 nan 8.190 nan 0.000 0.445 110 E N -0.029 119.915 120.200 -0.426 0.000 2.219 110 E HA -0.289 4.061 4.350 -0.000 0.000 0.198 110 E C 2.348 178.517 176.600 -0.719 0.000 0.998 110 E CA 1.634 57.738 56.400 -0.493 0.000 0.818 110 E CB -0.121 29.343 29.700 -0.393 0.000 0.741 110 E HN 0.514 nan 8.360 nan 0.000 0.477 111 R N -0.668 119.575 120.500 -0.429 0.000 2.140 111 R HA 0.093 4.433 4.340 -0.000 0.000 0.213 111 R C 2.198 178.379 176.300 -0.199 0.000 1.059 111 R CA 0.835 56.759 56.100 -0.293 0.000 1.000 111 R CB -0.065 30.159 30.300 -0.127 0.000 0.910 111 R HN 0.214 nan 8.270 nan 0.000 0.455 112 A N 0.372 123.071 122.820 -0.202 0.000 1.902 112 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 112 A C 2.203 179.704 177.584 -0.138 0.000 1.181 112 A CA 1.776 53.721 52.037 -0.154 0.000 0.623 112 A CB -1.183 17.715 19.000 -0.170 0.000 0.818 112 A HN 0.521 nan 8.150 nan 0.000 0.443 113 G N -0.834 107.855 108.800 -0.185 0.000 2.511 113 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 113 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 113 G C 1.377 176.277 174.900 -0.000 0.000 1.218 113 G CA 1.204 46.239 45.100 -0.108 0.000 0.788 113 G HN 0.614 nan 8.290 nan 0.000 0.560 114 H N 0.539 119.592 119.070 -0.029 0.000 2.437 114 H HA -0.078 4.478 4.556 -0.000 0.000 0.296 114 H C 2.607 177.930 175.328 -0.008 0.000 1.121 114 H CA 1.282 57.321 56.048 -0.016 0.000 1.255 114 H CB -0.517 29.228 29.762 -0.028 0.000 1.366 114 H HN 0.320 nan 8.280 nan 0.000 0.512 115 L N -0.545 120.739 121.223 0.102 0.000 2.084 115 L HA -0.074 4.266 4.340 -0.000 0.000 0.202 115 L C 2.632 179.526 176.870 0.040 0.000 1.074 115 L CA 0.485 55.389 54.840 0.106 0.000 0.757 115 L CB -0.479 41.674 42.059 0.157 0.000 0.918 115 L HN 0.131 nan 8.230 nan 0.000 0.444 116 L N -0.283 120.912 121.223 -0.046 0.000 2.043 116 L HA -0.332 4.008 4.340 -0.000 0.000 0.212 116 L C 2.995 179.815 176.870 -0.082 0.000 1.075 116 L CA 1.470 56.159 54.840 -0.253 0.000 0.752 116 L CB -0.744 40.989 42.059 -0.544 0.000 0.891 116 L HN 0.578 nan 8.230 nan 0.000 0.432 117 C N 0.641 119.989 119.300 0.080 0.000 2.418 117 C HA -0.207 4.253 4.460 -0.000 0.000 0.280 117 C C 2.465 177.509 174.990 0.091 0.000 1.223 117 C CA 1.406 60.529 59.018 0.175 0.000 1.736 117 C CB -0.775 27.057 27.740 0.153 0.000 2.056 117 C HN 0.541 nan 8.230 nan 0.000 0.459 118 D N 0.354 120.782 120.400 0.047 0.000 2.190 118 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 118 D C 2.183 178.467 176.300 -0.027 0.000 0.992 118 D CA 1.464 55.473 54.000 0.015 0.000 0.854 118 D CB -0.502 40.307 40.800 0.015 0.000 0.936 118 D HN 0.701 nan 8.370 nan 0.000 0.462 119 K N 0.366 120.704 120.400 -0.104 0.000 2.031 119 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 119 K C 2.070 178.635 176.600 -0.059 0.000 1.049 119 K CA 1.070 57.231 56.287 -0.209 0.000 0.939 119 K CB -0.025 32.154 32.500 -0.535 0.000 0.717 119 K HN 0.018 nan 8.250 nan 0.000 0.438 120 A N 1.511 124.334 122.820 0.004 0.000 1.908 120 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 120 A C 2.157 179.839 177.584 0.163 0.000 1.181 120 A CA 1.596 53.745 52.037 0.187 0.000 0.627 120 A CB -0.729 18.455 19.000 0.308 0.000 0.818 120 A HN 0.454 nan 8.150 nan 0.000 0.445 121 Q N 0.394 120.252 119.800 0.096 0.000 2.045 121 Q HA -0.246 4.094 4.340 -0.000 0.000 0.206 121 Q C 1.917 177.947 176.000 0.049 0.000 0.991 121 Q CA 2.368 58.209 55.803 0.063 0.000 0.851 121 Q CB -0.378 28.386 28.738 0.043 0.000 0.911 121 Q HN 0.712 nan 8.270 nan 0.000 0.418 122 K N 0.220 120.644 120.400 0.039 0.000 2.173 122 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 122 K C 1.584 178.202 176.600 0.030 0.000 1.046 122 K CA 1.370 57.672 56.287 0.025 0.000 0.929 122 K CB -0.154 32.354 32.500 0.013 0.000 0.720 122 K HN 0.302 nan 8.250 nan 0.000 0.453 123 N N 0.537 119.277 118.700 0.068 0.000 2.362 123 N HA -0.037 4.703 4.740 -0.000 0.000 0.204 123 N C 0.329 175.840 175.510 0.002 0.000 1.166 123 N CA 0.895 53.964 53.050 0.030 0.000 0.831 123 N CB 0.613 39.134 38.487 0.056 0.000 1.008 123 N HN 0.280 nan 8.380 nan 0.000 0.472 124 T N -3.620 110.938 114.554 0.008 0.000 3.399 124 T HA 0.168 4.518 4.350 -0.000 0.000 0.305 124 T C 0.546 175.224 174.700 -0.037 0.000 0.983 124 T CA -0.437 61.656 62.100 -0.012 0.000 0.967 124 T CB 0.423 69.297 68.868 0.011 0.000 1.186 124 T HN 0.014 nan 8.240 nan 0.000 0.504 125 Q N 0.175 119.953 119.800 -0.037 0.000 2.040 125 Q HA 0.398 4.738 4.340 -0.000 0.000 0.212 125 Q C -0.802 175.175 176.000 -0.038 0.000 0.766 125 Q CA -0.142 55.626 55.803 -0.057 0.000 0.967 125 Q CB 1.129 29.843 28.738 -0.040 0.000 1.202 125 Q HN 0.372 nan 8.270 nan 0.000 0.446 126 S N 0.394 116.082 115.700 -0.021 0.000 2.500 126 S HA 0.321 4.791 4.470 -0.000 0.000 0.301 126 S C -1.261 173.357 174.600 0.030 0.000 1.092 126 S CA -0.552 57.654 58.200 0.010 0.000 1.030 126 S CB 0.906 64.108 63.200 0.004 0.000 1.031 126 S HN 0.328 nan 8.310 nan 0.000 0.483 127 Y N 2.386 122.651 120.300 -0.058 0.000 2.683 127 Y HA 0.355 4.905 4.550 -0.000 0.000 0.340 127 Y C 1.413 177.284 175.900 -0.049 0.000 1.245 127 Y CA 1.711 59.778 58.100 -0.054 0.000 1.485 127 Y CB 0.068 38.500 38.460 -0.048 0.000 1.328 127 Y HN 0.955 nan 8.280 nan 0.000 0.603 128 G N 2.521 110.834 108.800 -0.811 0.000 2.347 128 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.247 128 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.247 128 G C 0.735 175.456 174.900 -0.299 0.000 1.037 128 G CA 0.391 45.135 45.100 -0.595 0.000 0.622 128 G HN 1.296 nan 8.290 nan 0.000 0.521 129 G N -0.004 108.672 108.800 -0.207 0.000 2.486 129 G HA2 0.637 4.597 3.960 -0.000 0.000 0.272 129 G HA3 0.637 4.597 3.960 -0.000 0.000 0.272 129 G C 0.201 175.001 174.900 -0.167 0.000 1.426 129 G CA 0.478 45.480 45.100 -0.163 0.000 1.058 129 G HN 1.618 nan 8.290 nan 0.000 0.531 130 R N -1.291 119.104 120.500 -0.176 0.000 2.868 130 R HA 0.308 4.648 4.340 -0.000 0.000 0.262 130 R C -3.357 172.821 176.300 -0.205 0.000 1.163 130 R CA -1.146 54.857 56.100 -0.161 0.000 1.105 130 R CB 0.798 31.008 30.300 -0.150 0.000 1.270 130 R HN 0.301 nan 8.270 nan 0.000 0.437 131 P HA -0.078 nan 4.420 nan 0.000 0.267 131 P C -1.020 176.221 177.300 -0.099 0.000 1.195 131 P CA 0.208 63.272 63.100 -0.060 0.000 0.773 131 P CB 0.226 31.927 31.700 0.002 0.000 0.837 132 Y N 0.121 120.439 120.300 0.031 0.000 2.359 132 Y HA 0.382 4.932 4.550 -0.000 0.000 0.330 132 Y C 1.658 177.583 175.900 0.042 0.000 1.143 132 Y CA 0.402 58.535 58.100 0.055 0.000 1.318 132 Y CB 0.283 38.816 38.460 0.122 0.000 1.234 132 Y HN 0.353 nan 8.280 nan 0.000 0.522 133 G N 2.476 111.367 108.800 0.152 0.000 3.963 133 G HA2 0.473 4.433 3.960 -0.000 0.000 0.315 133 G HA3 0.473 4.433 3.960 -0.000 0.000 0.315 133 G C -1.453 173.512 174.900 0.109 0.000 1.254 133 G CA -0.335 44.825 45.100 0.099 0.000 1.395 133 G HN 0.565 nan 8.290 nan 0.000 0.538 134 V N 0.656 120.645 119.914 0.125 0.000 3.036 134 V HA 0.798 4.918 4.120 -0.000 0.000 0.288 134 V C -0.103 176.060 176.094 0.115 0.000 1.407 134 V CA -0.090 62.283 62.300 0.121 0.000 0.983 134 V CB 1.862 33.776 31.823 0.151 0.000 1.128 134 V HN 0.744 nan 8.190 nan 0.000 0.439 135 G N 4.470 113.322 108.800 0.086 0.000 2.434 135 G HA2 0.789 4.749 3.960 -0.000 0.000 0.330 135 G HA3 0.789 4.749 3.960 -0.000 0.000 0.330 135 G C -1.437 173.561 174.900 0.163 0.000 1.155 135 G CA -0.699 44.441 45.100 0.068 0.000 0.917 135 G HN 0.905 nan 8.290 nan 0.000 0.493 136 L N -0.027 121.337 121.223 0.234 0.000 2.434 136 L HA 0.522 4.862 4.340 -0.000 0.000 0.260 136 L C -0.889 176.087 176.870 0.177 0.000 0.983 136 L CA -0.711 54.265 54.840 0.226 0.000 0.820 136 L CB 2.538 44.770 42.059 0.287 0.000 1.361 136 L HN 0.267 nan 8.230 nan 0.000 0.410 137 L N 3.398 124.692 121.223 0.119 0.000 2.381 137 L HA 0.639 4.979 4.340 -0.000 0.000 0.274 137 L C -1.012 175.907 176.870 0.082 0.000 0.988 137 L CA -0.379 54.520 54.840 0.097 0.000 0.824 137 L CB 2.151 44.260 42.059 0.085 0.000 1.263 137 L HN 0.404 nan 8.230 nan 0.000 0.410 138 I N 4.310 124.918 120.570 0.064 0.000 2.569 138 I HA 0.593 4.763 4.170 -0.000 0.000 0.296 138 I C -0.270 175.882 176.117 0.058 0.000 1.028 138 I CA -0.564 60.760 61.300 0.040 0.000 1.082 138 I CB 2.099 40.087 38.000 -0.020 0.000 1.264 138 I HN 0.478 nan 8.210 nan 0.000 0.429 139 I N 0.956 121.577 120.570 0.085 0.000 3.074 139 I HA 1.082 5.252 4.170 -0.000 0.000 0.310 139 I C -0.376 175.805 176.117 0.106 0.000 1.153 139 I CA -0.669 60.699 61.300 0.114 0.000 0.993 139 I CB 2.558 40.648 38.000 0.149 0.000 1.237 139 I HN 0.697 nan 8.210 nan 0.000 0.443 140 G N 1.601 110.479 108.800 0.130 0.000 2.402 140 G HA2 0.297 4.257 3.960 -0.000 0.000 0.301 140 G HA3 0.297 4.257 3.960 -0.000 0.000 0.301 140 G C -2.611 172.411 174.900 0.204 0.000 1.615 140 G CA -0.720 44.451 45.100 0.117 0.000 0.889 140 G HN 0.790 nan 8.290 nan 0.000 0.647 141 Y N 2.274 122.654 120.300 0.132 0.000 2.320 141 Y HA 0.555 5.105 4.550 -0.000 0.000 0.334 141 Y C 0.280 176.305 175.900 0.208 0.000 1.055 141 Y CA 0.345 58.527 58.100 0.137 0.000 1.143 141 Y CB 1.372 39.867 38.460 0.059 0.000 1.193 141 Y HN 0.889 nan 8.280 nan 0.000 0.477 142 D N 2.135 122.469 120.400 -0.110 0.000 2.961 142 D HA 0.236 4.876 4.640 -0.000 0.000 0.257 142 D C 0.152 176.381 176.300 -0.119 0.000 1.211 142 D CA -0.422 53.579 54.000 0.000 0.000 1.066 142 D CB 0.599 41.425 40.800 0.044 0.000 1.291 142 D HN 0.396 nan 8.370 nan 0.000 0.629 143 K N -0.558 119.808 120.400 -0.057 0.000 2.155 143 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 143 K C 1.584 178.144 176.600 -0.067 0.000 1.052 143 K CA 1.368 57.627 56.287 -0.046 0.000 0.948 143 K CB -0.099 32.385 32.500 -0.027 0.000 0.728 143 K HN 0.434 nan 8.250 nan 0.000 0.448 144 S N -0.404 115.265 115.700 -0.051 0.000 2.605 144 S HA 0.301 4.771 4.470 -0.000 0.000 0.217 144 S C 0.737 175.273 174.600 -0.107 0.000 0.958 144 S CA -0.022 58.164 58.200 -0.025 0.000 0.919 144 S CB 0.427 63.662 63.200 0.058 0.000 0.780 144 S HN 0.417 nan 8.310 nan 0.000 0.507 145 G N 0.677 109.294 108.800 -0.306 0.000 2.306 145 G HA2 0.362 4.322 3.960 -0.000 0.000 0.262 145 G HA3 0.362 4.322 3.960 -0.000 0.000 0.262 145 G C -0.436 174.068 174.900 -0.660 0.000 1.263 145 G CA -0.502 44.285 45.100 -0.522 0.000 1.088 145 G HN 1.076 nan 8.290 nan 0.000 0.489 146 A N -0.361 122.183 122.820 -0.461 0.000 2.279 146 A HA 0.890 5.210 4.320 -0.000 0.000 0.303 146 A C -0.082 177.250 177.584 -0.420 0.000 1.108 146 A CA -0.076 51.834 52.037 -0.212 0.000 0.830 146 A CB 0.759 19.778 19.000 0.031 0.000 1.106 146 A HN 1.163 nan 8.150 nan 0.000 0.493 147 H N -0.865 118.197 119.070 -0.013 0.000 3.042 147 H HA 0.575 5.131 4.556 -0.000 0.000 0.346 147 H C -1.964 173.364 175.328 -0.000 0.000 1.294 147 H CA -0.524 55.506 56.048 -0.031 0.000 1.141 147 H CB 1.736 31.460 29.762 -0.063 0.000 1.872 147 H HN 0.623 nan 8.280 nan 0.000 0.541 148 L N 2.161 123.466 121.223 0.136 0.000 2.543 148 L HA 0.463 4.803 4.340 -0.000 0.000 0.265 148 L C -2.106 174.802 176.870 0.062 0.000 0.945 148 L CA -0.440 54.452 54.840 0.086 0.000 0.869 148 L CB 1.639 43.743 42.059 0.076 0.000 1.294 148 L HN 0.376 nan 8.230 nan 0.000 0.405 149 L N 3.474 124.728 121.223 0.051 0.000 2.370 149 L HA 0.637 4.977 4.340 -0.000 0.000 0.266 149 L C -0.519 176.394 176.870 0.072 0.000 1.002 149 L CA -0.195 54.672 54.840 0.044 0.000 0.818 149 L CB 2.027 44.094 42.059 0.013 0.000 1.325 149 L HN 0.738 nan 8.230 nan 0.000 0.418 150 E N 2.283 122.531 120.200 0.081 0.000 2.158 150 E HA 0.329 4.679 4.350 -0.000 0.000 0.271 150 E C -1.844 174.844 176.600 0.146 0.000 0.911 150 E CA -0.594 55.864 56.400 0.098 0.000 0.767 150 E CB 1.254 30.991 29.700 0.062 0.000 1.120 150 E HN 0.398 nan 8.360 nan 0.000 0.405 151 F N 4.671 124.624 119.950 0.005 0.000 2.426 151 F HA 0.363 4.890 4.527 -0.000 0.000 0.348 151 F C -1.005 174.799 175.800 0.007 0.000 1.124 151 F CA -0.558 57.441 58.000 -0.001 0.000 1.008 151 F CB 1.201 40.192 39.000 -0.017 0.000 1.139 151 F HN 0.322 nan 8.300 nan 0.000 0.452 152 Q N 7.601 126.996 119.800 -0.675 0.000 2.333 152 Q HA 0.301 4.641 4.340 -0.000 0.000 0.267 152 Q C -2.114 173.379 176.000 -0.846 0.000 1.012 152 Q CA -2.105 53.337 55.803 -0.603 0.000 0.824 152 Q CB 1.834 30.417 28.738 -0.258 0.000 1.290 152 Q HN 0.428 nan 8.270 nan 0.000 0.449 153 P HA -0.256 nan 4.420 nan 0.000 0.218 153 P C 1.299 178.499 177.300 -0.165 0.000 1.147 153 P CA 1.944 64.839 63.100 -0.342 0.000 0.827 153 P CB 0.277 31.912 31.700 -0.108 0.000 0.778 154 S N -1.988 113.618 115.700 -0.157 0.000 2.419 154 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 154 S C 1.777 176.351 174.600 -0.043 0.000 1.019 154 S CA 1.417 59.576 58.200 -0.070 0.000 0.982 154 S CB -1.347 61.813 63.200 -0.066 0.000 0.789 154 S HN 0.327 nan 8.310 nan 0.000 0.490 155 G N 0.563 109.305 108.800 -0.096 0.000 2.192 155 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.193 155 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.193 155 G C -0.285 174.632 174.900 0.028 0.000 0.999 155 G CA -0.218 44.892 45.100 0.016 0.000 0.659 155 G HN 0.479 nan 8.290 nan 0.000 0.503 156 N N 0.472 119.146 118.700 -0.043 0.000 2.458 156 N HA 0.469 5.209 4.740 -0.000 0.000 0.270 156 N C -0.540 174.985 175.510 0.025 0.000 1.102 156 N CA 0.219 53.267 53.050 -0.003 0.000 0.967 156 N CB 2.092 40.564 38.487 -0.025 0.000 1.078 156 N HN 0.091 nan 8.380 nan 0.000 0.471 157 V N 2.218 122.183 119.914 0.085 0.000 2.531 157 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 157 V C -0.270 175.870 176.094 0.076 0.000 1.034 157 V CA -0.409 61.962 62.300 0.118 0.000 0.865 157 V CB 2.113 34.041 31.823 0.174 0.000 0.995 157 V HN 0.609 nan 8.190 nan 0.000 0.424 158 T N 4.216 118.806 114.554 0.060 0.000 2.879 158 T HA 0.334 4.684 4.350 -0.000 0.000 0.290 158 T C -0.626 174.093 174.700 0.032 0.000 0.993 158 T CA -0.462 61.662 62.100 0.040 0.000 0.975 158 T CB 1.696 70.583 68.868 0.032 0.000 0.981 158 T HN 0.748 nan 8.240 nan 0.000 0.439 159 E N 3.871 124.079 120.200 0.015 0.000 2.229 159 E HA 0.500 4.850 4.350 -0.000 0.000 0.283 159 E C -0.877 175.708 176.600 -0.025 0.000 1.030 159 E CA -0.315 56.085 56.400 0.000 0.000 0.836 159 E CB 0.518 30.215 29.700 -0.006 0.000 1.068 159 E HN 0.472 nan 8.360 nan 0.000 0.401 160 L N 3.369 124.582 121.223 -0.016 0.000 2.230 160 L HA 0.302 4.642 4.340 -0.000 0.000 0.255 160 L C 0.120 176.966 176.870 -0.039 0.000 1.039 160 L CA -0.943 53.891 54.840 -0.011 0.000 0.846 160 L CB 0.727 42.821 42.059 0.058 0.000 1.419 160 L HN 0.634 nan 8.230 nan 0.000 0.435 161 Y N -0.207 120.109 120.300 0.028 0.000 2.490 161 Y HA 0.328 4.878 4.550 -0.000 0.000 0.285 161 Y C 1.123 177.041 175.900 0.030 0.000 1.117 161 Y CA 0.691 58.803 58.100 0.020 0.000 1.262 161 Y CB 0.617 39.084 38.460 0.010 0.000 1.043 161 Y HN 0.601 nan 8.280 nan 0.000 0.553 162 G N -2.032 106.877 108.800 0.182 0.000 2.430 162 G HA2 0.459 4.419 3.960 -0.000 0.000 0.300 162 G HA3 0.459 4.419 3.960 -0.000 0.000 0.300 162 G C -1.106 173.856 174.900 0.104 0.000 1.330 162 G CA 0.087 45.263 45.100 0.126 0.000 0.813 162 G HN -0.031 nan 8.290 nan 0.000 0.487 163 T N -2.299 112.308 114.554 0.089 0.000 2.617 163 T HA 0.690 5.040 4.350 -0.000 0.000 0.258 163 T C -1.583 173.158 174.700 0.068 0.000 2.080 163 T CA 0.853 62.998 62.100 0.076 0.000 0.956 163 T CB 0.442 69.350 68.868 0.067 0.000 2.249 163 T HN 2.639 nan 8.240 nan 0.000 0.417 164 A N 0.543 123.398 122.820 0.058 0.000 2.601 164 A HA 0.860 5.180 4.320 -0.000 0.000 0.291 164 A C -1.586 176.024 177.584 0.043 0.000 1.075 164 A CA -0.338 51.729 52.037 0.050 0.000 0.671 164 A CB 1.003 20.031 19.000 0.048 0.000 1.277 164 A HN 1.671 nan 8.150 nan 0.000 0.417 165 I N -2.207 118.387 120.570 0.040 0.000 3.006 165 I HA 0.935 5.105 4.170 -0.000 0.000 0.306 165 I C 0.136 176.272 176.117 0.033 0.000 1.250 165 I CA -0.358 60.962 61.300 0.034 0.000 0.996 165 I CB 1.931 39.951 38.000 0.034 0.000 1.261 165 I HN 2.221 nan 8.210 nan 0.000 0.442 166 G N 2.083 110.899 108.800 0.027 0.000 2.373 166 G HA2 0.405 4.365 3.960 -0.000 0.000 0.634 166 G HA3 0.405 4.365 3.960 -0.000 0.000 0.634 166 G C -0.659 174.254 174.900 0.023 0.000 1.267 166 G CA -0.373 44.744 45.100 0.027 0.000 1.008 166 G HN 1.568 nan 8.290 nan 0.000 0.497 167 A N -0.189 122.644 122.820 0.022 0.000 2.524 167 A HA 0.604 4.924 4.320 -0.000 0.000 0.250 167 A C 1.492 179.087 177.584 0.019 0.000 1.078 167 A CA 1.668 53.716 52.037 0.019 0.000 0.761 167 A CB -0.478 18.534 19.000 0.019 0.000 1.012 167 A HN 2.014 nan 8.150 nan 0.000 0.500 168 R N 0.836 121.346 120.500 0.017 0.000 3.954 168 R HA -0.246 4.093 4.340 -0.000 0.000 0.422 168 R C 1.622 177.935 176.300 0.021 0.000 1.091 168 R CA 1.193 57.303 56.100 0.018 0.000 1.168 168 R CB -2.733 27.577 30.300 0.016 0.000 1.752 168 R HN 1.176 nan 8.270 nan 0.000 0.547 169 S N 0.614 116.328 115.700 0.023 0.000 2.381 169 S HA -0.390 4.080 4.470 -0.000 0.000 0.230 169 S C 1.765 176.385 174.600 0.032 0.000 1.052 169 S CA 1.673 59.889 58.200 0.028 0.000 1.068 169 S CB -0.292 62.924 63.200 0.027 0.000 0.918 169 S HN 0.481 nan 8.310 nan 0.000 0.448 170 Q N 2.249 122.066 119.800 0.028 0.000 2.344 170 Q HA -0.060 4.280 4.340 -0.000 0.000 0.212 170 Q C 1.844 177.866 176.000 0.037 0.000 0.991 170 Q CA 1.792 57.613 55.803 0.030 0.000 0.897 170 Q CB -1.224 27.527 28.738 0.022 0.000 0.915 170 Q HN 0.709 nan 8.270 nan 0.000 0.438 171 G N -0.342 108.480 108.800 0.037 0.000 2.556 171 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.215 171 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.215 171 G C 1.418 176.360 174.900 0.070 0.000 1.258 171 G CA 1.010 46.136 45.100 0.044 0.000 0.811 171 G HN 0.531 nan 8.290 nan 0.000 0.557 172 A N 0.477 123.336 122.820 0.065 0.000 1.940 172 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 172 A C 2.225 179.884 177.584 0.125 0.000 1.176 172 A CA 2.286 54.382 52.037 0.098 0.000 0.631 172 A CB -0.488 18.547 19.000 0.057 0.000 0.814 172 A HN 0.421 nan 8.150 nan 0.000 0.446 173 K N -0.912 119.537 120.400 0.082 0.000 2.160 173 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 173 K C 1.863 178.503 176.600 0.066 0.000 1.047 173 K CA 1.929 58.258 56.287 0.070 0.000 0.930 173 K CB -0.194 32.336 32.500 0.050 0.000 0.720 173 K HN 0.576 nan 8.250 nan 0.000 0.450 174 T N -0.550 114.047 114.554 0.071 0.000 2.809 174 T HA -0.124 4.226 4.350 -0.000 0.000 0.260 174 T C 1.350 176.076 174.700 0.043 0.000 1.039 174 T CA 1.008 63.136 62.100 0.048 0.000 1.141 174 T CB -0.514 68.381 68.868 0.045 0.000 0.869 174 T HN 0.316 nan 8.240 nan 0.000 0.437 175 Y N 2.494 122.796 120.300 0.003 0.000 2.069 175 Y HA -0.240 4.310 4.550 -0.000 0.000 0.278 175 Y C 1.982 177.881 175.900 -0.002 0.000 1.175 175 Y CA 1.390 59.490 58.100 0.001 0.000 1.134 175 Y CB -0.710 37.751 38.460 0.002 0.000 0.965 175 Y HN 0.102 nan 8.280 nan 0.000 0.498 176 L N 0.056 121.287 121.223 0.013 0.000 2.017 176 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 176 L C 2.527 179.320 176.870 -0.129 0.000 1.073 176 L CA 1.926 56.728 54.840 -0.064 0.000 0.745 176 L CB -0.826 41.283 42.059 0.083 0.000 0.894 176 L HN 0.298 nan 8.230 nan 0.000 0.432 177 E N -0.262 119.899 120.200 -0.065 0.000 2.284 177 E HA -0.267 4.083 4.350 -0.000 0.000 0.200 177 E C 2.349 178.881 176.600 -0.113 0.000 1.008 177 E CA 1.034 57.397 56.400 -0.063 0.000 0.829 177 E CB 0.161 29.845 29.700 -0.026 0.000 0.744 177 E HN 0.225 nan 8.360 nan 0.000 0.491 178 R N -0.080 120.310 120.500 -0.184 0.000 2.103 178 R HA 0.062 4.402 4.340 -0.000 0.000 0.212 178 R C 0.856 176.997 176.300 -0.265 0.000 1.107 178 R CA 0.769 56.743 56.100 -0.210 0.000 1.025 178 R CB -0.308 29.855 30.300 -0.229 0.000 0.929 178 R HN 0.076 nan 8.270 nan 0.000 0.456 179 T N 1.077 115.378 114.554 -0.421 0.000 2.652 179 T HA 0.347 4.697 4.350 -0.000 0.000 0.319 179 T C 0.727 175.308 174.700 -0.198 0.000 1.029 179 T CA 0.317 62.194 62.100 -0.372 0.000 0.990 179 T CB 0.471 68.975 68.868 -0.607 0.000 1.098 179 T HN 0.247 nan 8.240 nan 0.000 0.520 184 G N 2.078 110.871 108.800 -0.011 0.000 2.304 184 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 184 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 184 G C 0.287 175.124 174.900 -0.104 0.000 1.014 184 G CA 0.471 45.555 45.100 -0.026 0.000 0.619 184 G HN 0.634 nan 8.290 nan 0.000 0.525 185 N N 1.199 119.812 118.700 -0.145 0.000 2.469 185 N HA 0.515 5.255 4.740 -0.000 0.000 0.253 185 N C -0.637 174.730 175.510 -0.239 0.000 0.970 185 N CA -1.569 51.398 53.050 -0.140 0.000 0.940 185 N CB 2.084 40.528 38.487 -0.072 0.000 1.128 185 N HN 0.107 nan 8.380 nan 0.000 0.503 186 P HA -0.039 nan 4.420 nan 0.000 0.213 186 P C 0.312 177.568 177.300 -0.073 0.000 1.176 186 P CA 0.970 63.930 63.100 -0.232 0.000 0.894 186 P CB 0.373 32.010 31.700 -0.105 0.000 0.771 187 D N 0.071 120.472 120.400 0.001 0.000 2.191 187 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 187 D C 1.955 178.297 176.300 0.070 0.000 1.003 187 D CA 1.060 55.120 54.000 0.100 0.000 0.867 187 D CB -0.285 40.582 40.800 0.111 0.000 0.926 187 D HN 0.305 nan 8.370 nan 0.000 0.450 188 E N 0.441 120.647 120.200 0.011 0.000 2.031 188 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 188 E C 2.525 179.124 176.600 -0.002 0.000 0.994 188 E CA 0.240 56.645 56.400 0.008 0.000 0.800 188 E CB -0.397 29.297 29.700 -0.009 0.000 0.752 188 E HN 0.346 nan 8.360 nan 0.000 0.447 189 L N 0.814 122.023 121.223 -0.025 0.000 2.013 189 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 189 L C 2.578 179.425 176.870 -0.039 0.000 1.073 189 L CA 1.076 55.907 54.840 -0.016 0.000 0.753 189 L CB -0.288 41.767 42.059 -0.008 0.000 0.890 189 L HN 0.153 nan 8.230 nan 0.000 0.432 190 I N -0.557 119.958 120.570 -0.091 0.000 2.163 190 I HA -0.370 3.800 4.170 -0.000 0.000 0.243 190 I C 2.596 178.596 176.117 -0.194 0.000 1.085 190 I CA 1.422 62.592 61.300 -0.216 0.000 1.347 190 I CB -0.311 37.403 38.000 -0.477 0.000 1.044 190 I HN 0.262 nan 8.210 nan 0.000 0.408 191 K N 0.751 121.096 120.400 -0.092 0.000 2.020 191 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 191 K C 2.238 178.823 176.600 -0.025 0.000 1.050 191 K CA 1.812 58.095 56.287 -0.007 0.000 0.929 191 K CB -0.337 32.202 32.500 0.065 0.000 0.714 191 K HN 0.331 nan 8.250 nan 0.000 0.443 192 A N 1.080 123.899 122.820 -0.001 0.000 1.948 192 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 192 A C 2.337 179.925 177.584 0.007 0.000 1.177 192 A CA 2.212 54.269 52.037 0.034 0.000 0.636 192 A CB -1.333 17.705 19.000 0.064 0.000 0.815 192 A HN 0.508 nan 8.150 nan 0.000 0.449 193 G N -0.290 108.494 108.800 -0.027 0.000 2.545 193 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 193 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 193 G C 1.544 176.402 174.900 -0.070 0.000 1.218 193 G CA 1.703 46.779 45.100 -0.040 0.000 0.787 193 G HN 0.403 nan 8.290 nan 0.000 0.571 194 V N 0.863 120.720 119.914 -0.095 0.000 2.282 194 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 194 V C 2.540 178.551 176.094 -0.137 0.000 1.057 194 V CA 2.517 64.759 62.300 -0.097 0.000 1.032 194 V CB -0.797 30.981 31.823 -0.075 0.000 0.645 194 V HN 0.573 nan 8.190 nan 0.000 0.447 195 E N 0.236 120.331 120.200 -0.175 0.000 2.086 195 E HA -0.328 4.022 4.350 -0.000 0.000 0.205 195 E C 2.234 178.531 176.600 -0.504 0.000 1.027 195 E CA 1.957 58.163 56.400 -0.324 0.000 0.830 195 E CB -0.405 29.081 29.700 -0.357 0.000 0.751 195 E HN 0.579 nan 8.360 nan 0.000 0.456 196 A N 0.628 123.145 122.820 -0.506 0.000 1.940 196 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 196 A C 2.265 179.751 177.584 -0.163 0.000 1.176 196 A CA 1.481 53.301 52.037 -0.362 0.000 0.631 196 A CB -0.649 18.351 19.000 0.000 0.000 0.814 196 A HN 0.491 nan 8.150 nan 0.000 0.446 197 I N 0.282 120.781 120.570 -0.118 0.000 2.315 197 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 197 I C 2.210 178.282 176.117 -0.076 0.000 1.117 197 I CA 1.653 62.913 61.300 -0.068 0.000 1.404 197 I CB 0.012 37.981 38.000 -0.051 0.000 1.071 197 I HN 0.346 nan 8.210 nan 0.000 0.419 198 S N -0.342 115.291 115.700 -0.112 0.000 2.474 198 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 198 S C 1.505 176.055 174.600 -0.084 0.000 0.997 198 S CA 0.570 58.715 58.200 -0.093 0.000 0.949 198 S CB -0.270 62.868 63.200 -0.103 0.000 0.766 198 S HN 0.421 nan 8.310 nan 0.000 0.517 199 Q N 0.915 120.652 119.800 -0.106 0.000 2.244 199 Q HA 0.361 4.701 4.340 -0.000 0.000 0.239 199 Q C 0.108 176.100 176.000 -0.012 0.000 0.890 199 Q CA -0.110 55.661 55.803 -0.054 0.000 0.964 199 Q CB -0.136 28.575 28.738 -0.046 0.000 1.076 199 Q HN 0.310 nan 8.270 nan 0.000 0.447 200 S N -1.379 114.312 115.700 -0.016 0.000 3.088 200 S HA 0.278 4.748 4.470 -0.000 0.000 0.249 200 S C -0.219 174.381 174.600 -0.000 0.000 0.877 200 S CA -0.318 57.882 58.200 0.001 0.000 1.184 200 S CB 0.315 63.520 63.200 0.008 0.000 1.170 200 S HN 0.232 nan 8.310 nan 0.000 0.603 201 L N 0.446 121.664 121.223 -0.007 0.000 2.569 201 L HA 0.618 4.958 4.340 -0.000 0.000 0.247 201 L C 1.312 178.184 176.870 0.003 0.000 1.135 201 L CA -0.511 54.327 54.840 -0.003 0.000 0.812 201 L CB 0.560 42.612 42.059 -0.011 0.000 1.431 201 L HN 0.131 nan 8.230 nan 0.000 0.499 202 R N -1.408 119.095 120.500 0.006 0.000 3.132 202 R HA -0.106 4.234 4.340 -0.000 0.000 0.030 202 R C 1.334 177.641 176.300 0.011 0.000 0.817 202 R CA 0.114 56.219 56.100 0.008 0.000 3.060 202 R CB -0.643 29.663 30.300 0.010 0.000 1.005 202 R HN 0.740 nan 8.270 nan 0.000 0.531 203 D N 0.961 121.371 120.400 0.016 0.000 2.116 203 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 203 D C 0.065 176.377 176.300 0.020 0.000 0.998 203 D CA 2.035 56.047 54.000 0.020 0.000 0.836 203 D CB 0.384 41.201 40.800 0.029 0.000 0.951 203 D HN 0.489 nan 8.370 nan 0.000 0.449 211 S N 2.804 118.500 115.700 -0.006 0.000 2.562 211 S HA 0.897 5.367 4.470 -0.000 0.000 0.274 211 S C -1.702 172.899 174.600 0.001 0.000 1.160 211 S CA -0.474 57.736 58.200 0.016 0.000 0.933 211 S CB 0.855 64.073 63.200 0.030 0.000 1.100 211 S HN 0.557 nan 8.310 nan 0.000 0.468 212 I N 2.757 123.334 120.570 0.011 0.000 2.722 212 I HA 0.753 4.923 4.170 -0.000 0.000 0.295 212 I C -0.420 175.661 176.117 -0.060 0.000 1.161 212 I CA -1.008 60.278 61.300 -0.023 0.000 1.032 212 I CB 2.145 40.122 38.000 -0.039 0.000 1.244 212 I HN 0.745 nan 8.210 nan 0.000 0.421 213 A N 6.266 128.983 122.820 -0.171 0.000 2.414 213 A HA 0.920 5.240 4.320 -0.000 0.000 0.306 213 A C -1.344 176.010 177.584 -0.384 0.000 1.054 213 A CA -0.536 51.234 52.037 -0.444 0.000 0.724 213 A CB 2.155 20.724 19.000 -0.718 0.000 1.267 213 A HN 0.764 nan 8.150 nan 0.000 0.418 214 I N 1.468 121.781 120.570 -0.430 0.000 2.894 214 I HA 0.806 4.976 4.170 -0.000 0.000 0.302 214 I C -1.749 174.260 176.117 -0.181 0.000 1.188 214 I CA -0.911 60.277 61.300 -0.187 0.000 1.014 214 I CB 2.130 40.139 38.000 0.016 0.000 1.242 214 I HN 0.643 nan 8.210 nan 0.000 0.430 215 V N 5.060 124.954 119.914 -0.034 0.000 3.178 215 V HA 1.028 5.148 4.120 -0.000 0.000 0.302 215 V C -0.471 175.575 176.094 -0.079 0.000 1.262 215 V CA 0.528 62.839 62.300 0.019 0.000 1.030 215 V CB 2.029 33.961 31.823 0.183 0.000 1.074 215 V HN 1.186 nan 8.190 nan 0.000 0.438 216 G N 2.612 111.289 108.800 -0.206 0.000 2.350 216 G HA2 0.214 4.174 3.960 -0.000 0.000 0.304 216 G HA3 0.214 4.174 3.960 -0.000 0.000 0.304 216 G C -0.074 174.269 174.900 -0.928 0.000 1.421 216 G CA 0.057 44.792 45.100 -0.609 0.000 0.934 216 G HN 0.912 nan 8.290 nan 0.000 0.632 217 K N -1.006 118.450 120.400 -1.573 0.000 2.298 217 K HA -0.276 4.044 4.320 -0.000 0.000 0.206 217 K C 0.443 176.772 176.600 -0.451 0.000 0.807 217 K CA 2.611 58.305 56.287 -0.988 0.000 1.023 217 K CB -0.171 32.044 32.500 -0.474 0.000 1.086 217 K HN 0.475 nan 8.250 nan 0.000 0.566 218 D N -0.069 120.164 120.400 -0.278 0.000 2.980 218 D HA 0.187 4.827 4.640 -0.000 0.000 0.333 218 D C -1.124 175.128 176.300 -0.080 0.000 1.356 218 D CA 0.174 54.098 54.000 -0.126 0.000 0.847 218 D CB 1.175 41.943 40.800 -0.053 0.000 1.122 218 D HN 0.116 nan 8.370 nan 0.000 0.475 219 T N 1.560 116.040 114.554 -0.123 0.000 3.237 219 T HA 0.292 4.642 4.350 -0.000 0.000 0.319 219 T C -2.877 171.804 174.700 -0.031 0.000 1.037 219 T CA -1.051 61.019 62.100 -0.049 0.000 1.048 219 T CB 3.105 71.960 68.868 -0.021 0.000 1.081 219 T HN -0.095 nan 8.240 nan 0.000 0.455 220 P HA 0.331 nan 4.420 nan 0.000 0.285 220 P C -0.164 177.193 177.300 0.095 0.000 1.259 220 P CA -0.654 62.486 63.100 0.066 0.000 0.794 220 P CB 0.585 32.318 31.700 0.055 0.000 0.940 221 F N 4.143 124.078 119.950 -0.025 0.000 2.512 221 F HA 0.012 4.539 4.527 -0.000 0.000 0.406 221 F C -0.134 175.607 175.800 -0.098 0.000 0.990 221 F CA 1.183 59.154 58.000 -0.048 0.000 1.137 221 F CB -0.256 38.722 39.000 -0.037 0.000 0.960 221 F HN 0.283 nan 8.300 nan 0.000 0.533 222 T N 5.893 120.256 114.554 -0.319 0.000 2.916 222 T HA 0.551 4.901 4.350 -0.000 0.000 0.298 222 T C -0.358 173.962 174.700 -0.634 0.000 1.031 222 T CA -0.803 61.069 62.100 -0.379 0.000 0.993 222 T CB 1.537 70.122 68.868 -0.471 0.000 1.045 222 T HN 0.497 nan 8.240 nan 0.000 0.454 223 I N 3.254 123.590 120.570 -0.389 0.000 2.291 223 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 223 I C -0.870 175.108 176.117 -0.232 0.000 1.050 223 I CA -0.810 60.326 61.300 -0.273 0.000 1.245 223 I CB 0.331 38.306 38.000 -0.041 0.000 1.405 223 I HN 0.634 nan 8.210 nan 0.000 0.478 224 Y N 4.641 124.921 120.300 -0.034 0.000 2.425 224 Y HA 0.305 4.855 4.550 -0.000 0.000 0.347 224 Y C 0.180 176.081 175.900 0.003 0.000 0.976 224 Y CA -0.693 57.406 58.100 -0.002 0.000 1.190 224 Y CB 0.252 38.717 38.460 0.009 0.000 1.136 224 Y HN 0.424 nan 8.280 nan 0.000 0.517 225 D N 1.494 121.988 120.400 0.157 0.000 2.252 225 D HA 0.432 5.072 4.640 -0.000 0.000 0.245 225 D C 0.906 177.256 176.300 0.084 0.000 1.009 225 D CA 0.546 54.603 54.000 0.095 0.000 0.870 225 D CB 2.142 42.984 40.800 0.070 0.000 1.251 225 D HN 0.703 nan 8.370 nan 0.000 0.460 226 G N 2.998 111.830 108.800 0.054 0.000 2.702 226 G HA2 -0.479 3.481 3.960 -0.000 0.000 0.342 226 G HA3 -0.479 3.481 3.960 -0.000 0.000 0.342 226 G C 1.164 176.085 174.900 0.036 0.000 1.258 226 G CA 1.549 46.669 45.100 0.033 0.000 0.990 226 G HN 0.569 nan 8.290 nan 0.000 0.548 227 E N 0.170 120.388 120.200 0.030 0.000 2.257 227 E HA -0.237 4.113 4.350 -0.000 0.000 0.229 227 E C 2.820 179.428 176.600 0.013 0.000 1.089 227 E CA 3.251 59.663 56.400 0.020 0.000 0.947 227 E CB -0.931 28.784 29.700 0.025 0.000 0.808 227 E HN 1.228 nan 8.360 nan 0.000 0.471 228 A N 0.433 123.273 122.820 0.034 0.000 2.119 228 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 228 A C 2.321 179.906 177.584 0.001 0.000 1.153 228 A CA 1.307 53.348 52.037 0.007 0.000 0.692 228 A CB -0.528 18.495 19.000 0.038 0.000 0.799 228 A HN 0.244 nan 8.150 nan 0.000 0.458 229 V N -3.069 116.885 119.914 0.065 0.000 3.306 229 V HA 0.185 4.305 4.120 -0.000 0.000 0.264 229 V C 2.339 178.497 176.094 0.107 0.000 1.149 229 V CA 0.830 63.233 62.300 0.172 0.000 1.143 229 V CB -1.392 30.529 31.823 0.163 0.000 0.767 229 V HN 0.454 nan 8.190 nan 0.000 0.476 230 A N 2.647 125.467 122.820 -0.000 0.000 1.944 230 A HA -0.331 3.989 4.320 -0.000 0.000 0.222 230 A C 2.111 179.636 177.584 -0.098 0.000 1.237 230 A CA 2.804 54.818 52.037 -0.040 0.000 0.668 230 A CB -0.790 18.177 19.000 -0.054 0.000 0.830 230 A HN 0.759 nan 8.150 nan 0.000 0.471 231 K N -0.832 119.423 120.400 -0.242 0.000 2.687 231 K HA -0.085 4.235 4.320 -0.000 0.000 0.197 231 K C -0.071 176.222 176.600 -0.512 0.000 1.018 231 K CA 1.124 57.166 56.287 -0.408 0.000 1.035 231 K CB -0.566 31.602 32.500 -0.552 0.000 0.834 231 K HN 0.693 nan 8.250 nan 0.000 0.496 232 Y N -0.029 120.235 120.300 -0.059 0.000 2.563 232 Y HA 0.350 4.900 4.550 -0.000 0.000 0.250 232 Y C 0.803 176.673 175.900 -0.049 0.000 1.126 232 Y CA -0.946 57.121 58.100 -0.055 0.000 1.231 232 Y CB 0.476 38.901 38.460 -0.058 0.000 1.288 232 Y HN -0.115 nan 8.280 nan 0.000 0.537 233 I N 0.000 120.612 120.570 0.069 0.000 2.984 233 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 233 I CA 0.000 61.317 61.300 0.028 0.000 1.566 233 I CB 0.000 38.003 38.000 0.005 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494