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 3dto_1_C DATA FIRST_RESID 2 DATA SEQUENCE NEQAILQSAE AWVKKQLXDE XXXXDWYHIR RVTLXAKAIG EQEKVDVFVV DATA SEQUENCE QIAALFHDLI DXXXXXXXET AKQQLIDWXE AAGVPSQKID HTXDIINTIX DATA SEQUENCE XXXXXXXXXA TREAXVVQDA DRLDALGAIG IARTFAYSGN KGQPIYDPEL DATA SEQUENCE PIRXXXTVEE YRHGKSTAIN HFYEKLFKLK DLXNTETGKQ LAKERHVFXE DATA SEQUENCE QFIERFLSEW NG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.425 175.510 -0.141 0.000 1.280 2 N CA 0.000 53.008 53.050 -0.070 0.000 0.885 2 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 3 E N 0.262 120.355 120.200 -0.179 0.000 3.701 3 E HA 0.055 4.405 4.350 -0.000 0.000 0.206 3 E C 0.535 176.938 176.600 -0.328 0.000 1.229 3 E CA 0.121 56.304 56.400 -0.363 0.000 1.573 3 E CB -0.051 29.478 29.700 -0.285 0.000 1.449 3 E HN 0.623 nan 8.360 nan 0.000 0.618 4 Q N 0.679 120.390 119.800 -0.148 0.000 2.378 4 Q HA 0.089 4.429 4.340 -0.000 0.000 0.205 4 Q C 1.623 177.635 176.000 0.019 0.000 0.954 4 Q CA 0.959 56.732 55.803 -0.051 0.000 0.901 4 Q CB 0.255 28.977 28.738 -0.026 0.000 0.981 4 Q HN 0.164 nan 8.270 nan 0.000 0.483 5 A N 0.597 123.426 122.820 0.016 0.000 1.935 5 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 5 A C 1.894 179.563 177.584 0.141 0.000 1.178 5 A CA 0.374 52.450 52.037 0.065 0.000 0.640 5 A CB -0.367 18.655 19.000 0.038 0.000 0.825 5 A HN 0.395 nan 8.150 nan 0.000 0.447 6 I N -0.101 120.558 120.570 0.148 0.000 2.248 6 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 6 I C 2.383 178.792 176.117 0.486 0.000 1.107 6 I CA 1.258 62.741 61.300 0.305 0.000 1.373 6 I CB -0.422 37.785 38.000 0.346 0.000 1.055 6 I HN 0.308 nan 8.210 nan 0.000 0.418 7 L N -0.072 121.381 121.223 0.383 0.000 1.988 7 L HA -0.250 4.090 4.340 -0.000 0.000 0.207 7 L C 2.679 179.696 176.870 0.246 0.000 1.071 7 L CA 1.522 56.561 54.840 0.332 0.000 0.744 7 L CB -0.604 41.610 42.059 0.258 0.000 0.893 7 L HN 0.213 nan 8.230 nan 0.000 0.433 8 Q N -0.556 119.360 119.800 0.194 0.000 2.217 8 Q HA -0.227 4.113 4.340 -0.000 0.000 0.209 8 Q C 2.325 178.438 176.000 0.189 0.000 0.988 8 Q CA 2.047 57.944 55.803 0.156 0.000 0.878 8 Q CB -0.106 28.702 28.738 0.116 0.000 0.909 8 Q HN 0.441 nan 8.270 nan 0.000 0.424 9 S N 0.080 115.948 115.700 0.279 0.000 2.357 9 S HA -0.118 4.352 4.470 -0.000 0.000 0.221 9 S C 2.012 176.838 174.600 0.376 0.000 1.031 9 S CA 0.901 59.318 58.200 0.362 0.000 0.982 9 S CB -0.328 63.187 63.200 0.525 0.000 0.853 9 S HN 0.539 nan 8.310 nan 0.000 0.458 10 A N 1.514 124.559 122.820 0.376 0.000 1.877 10 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 10 A C 1.943 179.567 177.584 0.066 0.000 1.186 10 A CA 1.572 53.678 52.037 0.115 0.000 0.620 10 A CB -0.697 18.292 19.000 -0.018 0.000 0.822 10 A HN 0.549 nan 8.150 nan 0.000 0.443 11 E N -0.514 119.741 120.200 0.090 0.000 2.333 11 E HA -0.160 4.190 4.350 -0.000 0.000 0.200 11 E C 1.826 178.462 176.600 0.061 0.000 1.010 11 E CA 0.825 57.296 56.400 0.119 0.000 0.841 11 E CB -0.145 29.644 29.700 0.148 0.000 0.757 11 E HN 0.624 nan 8.360 nan 0.000 0.508 12 A N 0.131 122.991 122.820 0.067 0.000 1.901 12 A HA -0.074 4.246 4.320 -0.000 0.000 0.210 12 A C 1.700 179.325 177.584 0.069 0.000 1.208 12 A CA 0.473 52.517 52.037 0.010 0.000 0.644 12 A CB -0.813 18.225 19.000 0.063 0.000 0.863 12 A HN 0.538 nan 8.150 nan 0.000 0.454 13 W N 1.550 122.811 121.300 -0.065 0.000 2.354 13 W HA -0.166 4.494 4.660 -0.000 0.000 0.315 13 W C 1.700 178.183 176.519 -0.061 0.000 1.206 13 W CA 2.140 59.442 57.345 -0.071 0.000 1.290 13 W CB -0.857 28.531 29.460 -0.120 0.000 1.152 13 W HN 0.093 nan 8.180 nan 0.000 0.489 14 V N 1.503 121.363 119.914 -0.090 0.000 2.867 14 V HA -0.260 3.859 4.120 -0.000 0.000 0.260 14 V C 2.374 178.447 176.094 -0.035 0.000 1.099 14 V CA 2.228 64.427 62.300 -0.168 0.000 1.122 14 V CB -1.026 30.733 31.823 -0.107 0.000 0.708 14 V HN 0.216 nan 8.190 nan 0.000 0.490 15 K N 0.842 121.117 120.400 -0.208 0.000 2.128 15 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 15 K C 2.251 178.652 176.600 -0.331 0.000 1.050 15 K CA 0.913 56.828 56.287 -0.619 0.000 0.966 15 K CB 0.131 31.978 32.500 -1.088 0.000 0.759 15 K HN 0.577 nan 8.250 nan 0.000 0.454 16 K N 0.339 120.656 120.400 -0.139 0.000 2.007 16 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 16 K C 2.074 178.681 176.600 0.012 0.000 1.047 16 K CA 1.053 57.311 56.287 -0.049 0.000 0.937 16 K CB -0.523 31.994 32.500 0.028 0.000 0.718 16 K HN -0.083 nan 8.250 nan 0.000 0.438 17 Q N 0.597 120.454 119.800 0.095 0.000 2.248 17 Q HA -0.010 4.330 4.340 -0.000 0.000 0.208 17 Q C 0.726 176.744 176.000 0.030 0.000 0.984 17 Q CA 1.012 56.872 55.803 0.096 0.000 0.875 17 Q CB -0.197 28.616 28.738 0.126 0.000 0.910 17 Q HN 0.397 nan 8.270 nan 0.000 0.433 27 W N 1.684 123.009 121.300 0.041 0.000 2.418 27 W HA -0.079 4.580 4.660 -0.000 0.000 0.292 27 W C 1.176 177.639 176.519 -0.093 0.000 1.213 27 W CA 0.941 58.233 57.345 -0.088 0.000 1.283 27 W CB -0.863 28.466 29.460 -0.218 0.000 1.119 27 W HN 0.093 nan 8.180 nan 0.000 0.542 28 Y N 1.117 121.255 120.300 -0.270 0.000 2.151 28 Y HA -0.341 4.209 4.550 -0.000 0.000 0.284 28 Y C 2.797 178.490 175.900 -0.345 0.000 1.166 28 Y CA 2.657 60.532 58.100 -0.374 0.000 1.163 28 Y CB -1.606 36.828 38.460 -0.043 0.000 0.974 28 Y HN 0.149 nan 8.280 nan 0.000 0.511 29 H N -0.258 118.753 119.070 -0.098 0.000 2.319 29 H HA -0.183 4.373 4.556 -0.001 0.000 0.299 29 H C 1.896 177.101 175.328 -0.206 0.000 1.092 29 H CA 2.238 58.224 56.048 -0.103 0.000 1.302 29 H CB -0.376 29.363 29.762 -0.038 0.000 1.373 29 H HN 0.204 nan 8.280 nan 0.000 0.497 30 I N 0.441 120.846 120.570 -0.275 0.000 2.286 30 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 30 I C 2.794 178.539 176.117 -0.620 0.000 1.115 30 I CA 1.382 62.448 61.300 -0.390 0.000 1.392 30 I CB -0.597 37.187 38.000 -0.360 0.000 1.065 30 I HN 0.284 nan 8.210 nan 0.000 0.418 31 R N 1.177 121.117 120.500 -0.933 0.000 2.064 31 R HA -0.173 4.166 4.340 -0.000 0.000 0.228 31 R C 2.586 178.636 176.300 -0.418 0.000 1.144 31 R CA 1.712 57.322 56.100 -0.816 0.000 0.932 31 R CB -0.222 29.526 30.300 -0.919 0.000 0.833 31 R HN 0.363 nan 8.270 nan 0.000 0.429 32 R N 0.026 120.326 120.500 -0.332 0.000 2.096 32 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 32 R C 2.191 178.340 176.300 -0.253 0.000 1.127 32 R CA 1.529 57.495 56.100 -0.223 0.000 0.968 32 R CB -1.181 29.027 30.300 -0.153 0.000 0.861 32 R HN 0.193 nan 8.270 nan 0.000 0.440 33 V N 1.580 121.276 119.914 -0.363 0.000 2.490 33 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 33 V C 1.725 177.670 176.094 -0.249 0.000 1.061 33 V CA 2.538 64.631 62.300 -0.346 0.000 1.064 33 V CB -0.347 31.183 31.823 -0.490 0.000 0.670 33 V HN 0.549 nan 8.190 nan 0.000 0.461 34 T N 0.788 115.191 114.554 -0.252 0.000 2.732 34 T HA 0.056 4.406 4.350 -0.000 0.000 0.261 34 T C 1.086 175.701 174.700 -0.142 0.000 1.040 34 T CA 0.606 62.589 62.100 -0.194 0.000 1.145 34 T CB -0.182 68.556 68.868 -0.217 0.000 0.866 34 T HN 0.180 nan 8.240 nan 0.000 0.427 38 K N 0.881 121.253 120.400 -0.047 0.000 1.963 38 K HA 0.022 4.342 4.320 -0.000 0.000 0.216 38 K C 2.159 178.751 176.600 -0.014 0.000 1.045 38 K CA 1.713 57.988 56.287 -0.020 0.000 0.954 38 K CB -0.414 32.077 32.500 -0.016 0.000 0.732 38 K HN 0.529 nan 8.250 nan 0.000 0.442 39 A N 1.808 124.616 122.820 -0.021 0.000 1.881 39 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 39 A C 2.217 179.792 177.584 -0.014 0.000 1.215 39 A CA 2.409 54.436 52.037 -0.016 0.000 0.648 39 A CB -1.080 17.907 19.000 -0.022 0.000 0.832 39 A HN 0.500 nan 8.150 nan 0.000 0.455 40 I N -0.349 120.207 120.570 -0.023 0.000 2.335 40 I HA -0.218 3.951 4.170 -0.000 0.000 0.251 40 I C 2.622 178.732 176.117 -0.012 0.000 1.129 40 I CA 0.953 62.241 61.300 -0.020 0.000 1.402 40 I CB -0.842 37.139 38.000 -0.030 0.000 1.069 40 I HN 0.429 nan 8.210 nan 0.000 0.424 41 G N 1.765 110.559 108.800 -0.011 0.000 2.480 41 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 41 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 41 G C 1.429 176.337 174.900 0.013 0.000 1.200 41 G CA 0.940 46.041 45.100 0.003 0.000 0.782 41 G HN 0.624 nan 8.290 nan 0.000 0.554 42 E N -0.115 120.093 120.200 0.013 0.000 2.427 42 E HA -0.028 4.322 4.350 -0.000 0.000 0.196 42 E C 2.186 178.792 176.600 0.011 0.000 1.028 42 E CA 0.712 57.122 56.400 0.017 0.000 0.864 42 E CB -0.074 29.636 29.700 0.017 0.000 0.813 42 E HN 0.401 nan 8.360 nan 0.000 0.514 43 Q N 1.042 120.846 119.800 0.005 0.000 2.187 43 Q HA -0.062 4.277 4.340 -0.000 0.000 0.199 43 Q C 1.312 177.315 176.000 0.005 0.000 0.957 43 Q CA 1.012 56.816 55.803 0.003 0.000 0.857 43 Q CB 0.345 29.082 28.738 -0.001 0.000 0.929 43 Q HN 0.198 nan 8.270 nan 0.000 0.453 44 E N -0.047 120.157 120.200 0.007 0.000 2.444 44 E HA 0.030 4.379 4.350 -0.000 0.000 0.191 44 E C -0.368 176.241 176.600 0.015 0.000 1.041 44 E CA -0.092 56.313 56.400 0.009 0.000 0.883 44 E CB 0.463 30.168 29.700 0.008 0.000 1.024 44 E HN 0.039 nan 8.360 nan 0.000 0.470 45 K N 0.035 120.445 120.400 0.016 0.000 3.177 45 K HA -0.173 4.147 4.320 -0.000 0.000 0.266 45 K C 0.072 176.689 176.600 0.029 0.000 0.937 45 K CA 0.614 56.913 56.287 0.021 0.000 0.702 45 K CB -2.181 30.329 32.500 0.017 0.000 1.365 45 K HN 0.222 nan 8.250 nan 0.000 0.466 46 V N -3.751 116.184 119.914 0.035 0.000 3.267 46 V HA 0.468 4.588 4.120 -0.000 0.000 0.317 46 V C 0.645 176.779 176.094 0.068 0.000 1.131 46 V CA -1.005 61.325 62.300 0.049 0.000 1.031 46 V CB 1.629 33.482 31.823 0.049 0.000 1.159 46 V HN 0.163 nan 8.190 nan 0.000 0.454 47 D N 0.688 121.145 120.400 0.095 0.000 2.422 47 D HA 0.071 4.711 4.640 -0.000 0.000 0.263 47 D C 1.256 177.636 176.300 0.133 0.000 1.334 47 D CA 0.318 54.396 54.000 0.131 0.000 1.105 47 D CB 0.743 41.648 40.800 0.176 0.000 1.107 47 D HN 0.505 nan 8.370 nan 0.000 0.522 48 V N 4.441 124.427 119.914 0.120 0.000 2.982 48 V HA -0.204 3.916 4.120 -0.000 0.000 0.265 48 V C 1.945 178.152 176.094 0.188 0.000 1.122 48 V CA 1.024 63.391 62.300 0.112 0.000 1.143 48 V CB -1.097 30.777 31.823 0.085 0.000 0.726 48 V HN 0.509 nan 8.190 nan 0.000 0.507 49 F N 0.473 120.448 119.950 0.042 0.000 2.059 49 F HA -0.109 4.418 4.527 -0.001 0.000 0.289 49 F C 2.483 178.314 175.800 0.051 0.000 1.128 49 F CA 1.567 59.598 58.000 0.052 0.000 1.181 49 F CB -0.038 39.004 39.000 0.070 0.000 1.012 49 F HN -0.046 nan 8.300 nan 0.000 0.473 50 V N 0.414 120.277 119.914 -0.084 0.000 2.324 50 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 50 V C 2.179 178.168 176.094 -0.176 0.000 1.060 50 V CA 2.145 64.296 62.300 -0.249 0.000 1.042 50 V CB -0.638 31.118 31.823 -0.112 0.000 0.650 50 V HN 0.436 nan 8.190 nan 0.000 0.450 51 V N 0.040 119.909 119.914 -0.075 0.000 2.332 51 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 51 V C 2.557 178.599 176.094 -0.087 0.000 1.055 51 V CA 2.743 64.999 62.300 -0.074 0.000 1.038 51 V CB -0.483 31.322 31.823 -0.030 0.000 0.651 51 V HN 0.727 nan 8.190 nan 0.000 0.450 52 Q N -0.670 119.098 119.800 -0.052 0.000 2.050 52 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 52 Q C 2.308 178.227 176.000 -0.136 0.000 0.980 52 Q CA 1.932 57.702 55.803 -0.055 0.000 0.840 52 Q CB -0.215 28.552 28.738 0.049 0.000 0.898 52 Q HN 0.549 nan 8.270 nan 0.000 0.424 53 I N 0.771 121.236 120.570 -0.176 0.000 2.179 53 I HA -0.240 3.929 4.170 -0.000 0.000 0.242 53 I C 2.437 178.440 176.117 -0.190 0.000 1.088 53 I CA 1.237 62.407 61.300 -0.217 0.000 1.357 53 I CB -1.492 36.367 38.000 -0.234 0.000 1.051 53 I HN 0.086 nan 8.210 nan 0.000 0.409 54 A N 1.159 123.905 122.820 -0.124 0.000 1.859 54 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 54 A C 2.625 180.170 177.584 -0.065 0.000 1.198 54 A CA 2.611 54.613 52.037 -0.058 0.000 0.629 54 A CB -1.091 17.849 19.000 -0.099 0.000 0.830 54 A HN 0.425 nan 8.150 nan 0.000 0.446 55 A N -0.433 122.317 122.820 -0.117 0.000 1.903 55 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 55 A C 2.224 179.728 177.584 -0.133 0.000 1.191 55 A CA 1.873 53.841 52.037 -0.115 0.000 0.638 55 A CB -0.801 18.107 19.000 -0.153 0.000 0.823 55 A HN 0.522 nan 8.150 nan 0.000 0.451 56 L N -2.367 118.662 121.223 -0.323 0.000 2.042 56 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 56 L C 2.116 178.665 176.870 -0.536 0.000 1.076 56 L CA 1.398 55.916 54.840 -0.536 0.000 0.749 56 L CB -0.371 41.145 42.059 -0.906 0.000 0.893 56 L HN 0.463 nan 8.230 nan 0.000 0.432 57 F N -2.010 117.861 119.950 -0.131 0.000 2.749 57 F HA 0.034 4.561 4.527 0.000 0.000 0.300 57 F C 2.277 178.003 175.800 -0.123 0.000 1.103 57 F CA 0.133 58.025 58.000 -0.179 0.000 1.342 57 F CB -1.017 37.861 39.000 -0.204 0.000 1.098 57 F HN 0.158 nan 8.300 nan 0.000 0.586 58 H N 0.355 119.430 119.070 0.010 0.000 2.325 58 H HA -0.209 4.347 4.556 0.000 0.000 0.293 58 H C 1.482 176.812 175.328 0.005 0.000 1.106 58 H CA 2.541 58.586 56.048 -0.004 0.000 1.247 58 H CB -0.461 29.279 29.762 -0.037 0.000 1.359 58 H HN 0.145 nan 8.280 nan 0.000 0.488 59 D N 1.123 121.070 120.400 -0.755 0.000 2.107 59 D HA -0.036 4.603 4.640 -0.000 0.000 0.204 59 D C 0.928 177.079 176.300 -0.248 0.000 0.978 59 D CA 1.023 54.647 54.000 -0.628 0.000 0.852 59 D CB -0.483 40.017 40.800 -0.501 0.000 1.008 59 D HN 0.541 nan 8.370 nan 0.000 0.458 60 L N 0.142 121.267 121.223 -0.163 0.000 2.838 60 L HA 0.028 4.368 4.340 -0.000 0.000 0.287 60 L C 0.424 177.238 176.870 -0.094 0.000 1.124 60 L CA 0.267 55.041 54.840 -0.110 0.000 1.091 60 L CB -0.012 41.979 42.059 -0.113 0.000 1.448 60 L HN -0.003 nan 8.230 nan 0.000 0.455 61 I N 0.572 121.093 120.570 -0.081 0.000 5.409 61 I HA 0.137 4.307 4.170 -0.000 0.000 0.367 61 I C 0.002 176.092 176.117 -0.045 0.000 1.127 61 I CA 0.185 61.450 61.300 -0.059 0.000 1.619 61 I CB 0.110 38.082 38.000 -0.047 0.000 2.019 61 I HN 0.687 nan 8.210 nan 0.000 0.684 71 T N 0.234 114.792 114.554 0.006 0.000 2.751 71 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 71 T C 1.847 176.554 174.700 0.012 0.000 1.045 71 T CA 3.891 65.998 62.100 0.013 0.000 1.142 71 T CB -0.770 68.107 68.868 0.016 0.000 0.851 71 T HN 0.567 nan 8.240 nan 0.000 0.474 72 A N 1.567 124.388 122.820 0.001 0.000 1.865 72 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 72 A C 2.363 179.926 177.584 -0.036 0.000 1.191 72 A CA 2.156 54.185 52.037 -0.014 0.000 0.623 72 A CB -0.815 18.170 19.000 -0.026 0.000 0.826 72 A HN 0.609 nan 8.150 nan 0.000 0.444 73 K N -0.658 119.722 120.400 -0.034 0.000 2.026 73 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 73 K C 2.284 178.867 176.600 -0.029 0.000 1.048 73 K CA 2.060 58.319 56.287 -0.046 0.000 0.929 73 K CB -0.270 32.216 32.500 -0.024 0.000 0.713 73 K HN 0.440 nan 8.250 nan 0.000 0.439 74 Q N 1.425 121.224 119.800 -0.000 0.000 2.077 74 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 74 Q C 2.140 178.167 176.000 0.046 0.000 0.989 74 Q CA 2.366 58.181 55.803 0.021 0.000 0.853 74 Q CB -0.389 28.363 28.738 0.024 0.000 0.907 74 Q HN 0.456 nan 8.270 nan 0.000 0.418 75 Q N -0.564 119.270 119.800 0.056 0.000 2.197 75 Q HA -0.245 4.095 4.340 -0.000 0.000 0.211 75 Q C 1.774 177.891 176.000 0.195 0.000 0.993 75 Q CA 2.081 57.960 55.803 0.127 0.000 0.883 75 Q CB -0.189 28.639 28.738 0.149 0.000 0.916 75 Q HN 0.579 nan 8.270 nan 0.000 0.418 76 L N -0.309 120.944 121.223 0.049 0.000 2.084 76 L HA -0.083 4.257 4.340 -0.000 0.000 0.202 76 L C 2.574 179.511 176.870 0.110 0.000 1.074 76 L CA 0.159 54.980 54.840 -0.032 0.000 0.757 76 L CB -0.540 41.245 42.059 -0.457 0.000 0.918 76 L HN 0.267 nan 8.230 nan 0.000 0.444 77 I N 0.899 121.497 120.570 0.048 0.000 2.381 77 I HA -0.331 3.839 4.170 -0.000 0.000 0.255 77 I C 1.787 177.966 176.117 0.104 0.000 1.140 77 I CA 1.797 63.140 61.300 0.072 0.000 1.404 77 I CB -0.509 37.515 38.000 0.040 0.000 1.075 77 I HN 0.348 nan 8.210 nan 0.000 0.433 78 D N -0.671 119.802 120.400 0.123 0.000 2.154 78 D HA -0.129 4.510 4.640 -0.000 0.000 0.211 78 D C 0.817 177.205 176.300 0.146 0.000 0.977 78 D CA 0.325 54.389 54.000 0.107 0.000 0.869 78 D CB -0.585 40.269 40.800 0.090 0.000 1.022 78 D HN 0.370 nan 8.370 nan 0.000 0.461 82 A N 0.804 123.528 122.820 -0.160 0.000 2.235 82 A HA 0.370 4.690 4.320 -0.000 0.000 0.208 82 A C 1.719 179.117 177.584 -0.310 0.000 1.172 82 A CA 1.154 53.060 52.037 -0.219 0.000 0.786 82 A CB -0.217 18.634 19.000 -0.248 0.000 0.804 82 A HN 0.208 nan 8.150 nan 0.000 0.479 83 A N -2.174 120.449 122.820 -0.329 0.000 2.343 83 A HA 0.471 4.791 4.320 -0.000 0.000 0.223 83 A C 1.613 179.130 177.584 -0.111 0.000 1.214 83 A CA 0.972 52.824 52.037 -0.309 0.000 0.900 83 A CB -0.335 18.391 19.000 -0.457 0.000 0.942 83 A HN 1.693 nan 8.150 nan 0.000 0.507 84 G N -0.808 107.950 108.800 -0.071 0.000 2.143 84 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.249 84 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.249 84 G C 0.211 175.136 174.900 0.041 0.000 0.981 84 G CA 0.088 45.179 45.100 -0.016 0.000 0.665 84 G HN 0.828 nan 8.290 nan 0.000 0.528 85 V N 3.422 123.384 119.914 0.081 0.000 2.458 85 V HA 0.248 4.368 4.120 -0.000 0.000 0.287 85 V C -0.660 175.504 176.094 0.116 0.000 1.009 85 V CA -0.556 61.844 62.300 0.166 0.000 1.091 85 V CB 0.538 32.488 31.823 0.211 0.000 0.960 85 V HN 0.360 nan 8.190 nan 0.000 0.476 86 P HA 0.009 nan 4.420 nan 0.000 0.265 86 P C 1.106 178.455 177.300 0.083 0.000 1.187 86 P CA 0.368 63.518 63.100 0.084 0.000 0.766 86 P CB 0.730 32.480 31.700 0.083 0.000 0.820 87 S N 2.978 118.715 115.700 0.060 0.000 2.381 87 S HA -0.332 4.138 4.470 -0.000 0.000 0.230 87 S C 1.722 176.362 174.600 0.066 0.000 1.052 87 S CA 1.647 59.881 58.200 0.056 0.000 1.068 87 S CB -1.099 62.125 63.200 0.040 0.000 0.918 87 S HN 0.554 nan 8.310 nan 0.000 0.448 88 Q N 1.120 120.957 119.800 0.062 0.000 2.030 88 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 88 Q C 2.544 178.608 176.000 0.107 0.000 0.986 88 Q CA 1.579 57.419 55.803 0.062 0.000 0.843 88 Q CB -0.272 28.488 28.738 0.037 0.000 0.904 88 Q HN 0.635 nan 8.270 nan 0.000 0.420 89 K N 0.751 121.227 120.400 0.127 0.000 1.991 89 K HA -0.140 4.180 4.320 -0.000 0.000 0.212 89 K C 2.163 178.849 176.600 0.144 0.000 1.049 89 K CA 1.212 57.603 56.287 0.174 0.000 0.932 89 K CB -0.363 32.257 32.500 0.201 0.000 0.717 89 K HN 0.203 nan 8.250 nan 0.000 0.441 90 I N 1.542 122.181 120.570 0.115 0.000 2.248 90 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 90 I C 1.233 177.398 176.117 0.081 0.000 1.107 90 I CA 1.725 63.080 61.300 0.091 0.000 1.373 90 I CB -0.038 38.017 38.000 0.092 0.000 1.055 90 I HN 0.222 nan 8.210 nan 0.000 0.418 91 D N -0.931 119.524 120.400 0.093 0.000 2.363 91 D HA -0.172 4.467 4.640 -0.000 0.000 0.220 91 D C 1.489 177.864 176.300 0.126 0.000 0.994 91 D CA 0.832 54.884 54.000 0.087 0.000 0.890 91 D CB 0.070 40.914 40.800 0.073 0.000 0.906 91 D HN 0.555 nan 8.370 nan 0.000 0.530 92 H N -0.064 119.019 119.070 0.022 0.000 2.604 92 H HA 0.135 4.691 4.556 -0.000 0.000 0.273 92 H C 0.561 175.893 175.328 0.007 0.000 0.971 92 H CA 0.518 56.575 56.048 0.015 0.000 1.249 92 H CB 0.158 29.931 29.762 0.018 0.000 1.449 92 H HN -0.205 nan 8.280 nan 0.000 0.512 96 I N 1.218 121.750 120.570 -0.063 0.000 3.228 96 I HA 0.014 4.184 4.170 -0.000 0.000 0.279 96 I C 1.581 177.684 176.117 -0.024 0.000 1.221 96 I CA 0.298 61.567 61.300 -0.053 0.000 1.458 96 I CB -0.336 37.599 38.000 -0.110 0.000 1.105 96 I HN -0.047 nan 8.210 nan 0.000 0.445 97 I N 3.240 123.802 120.570 -0.014 0.000 2.087 97 I HA -0.356 3.814 4.170 -0.000 0.000 0.240 97 I C 2.337 178.474 176.117 0.034 0.000 1.054 97 I CA 2.369 63.685 61.300 0.025 0.000 1.311 97 I CB -1.751 36.267 38.000 0.031 0.000 1.024 97 I HN 0.464 nan 8.210 nan 0.000 0.402 98 N N 1.063 119.775 118.700 0.019 0.000 2.062 98 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 98 N C 1.094 176.616 175.510 0.021 0.000 1.042 98 N CA 1.445 54.506 53.050 0.019 0.000 0.845 98 N CB -1.575 36.920 38.487 0.013 0.000 1.024 98 N HN 0.416 nan 8.380 nan 0.000 0.424 99 T N -1.594 112.969 114.554 0.015 0.000 4.622 99 T HA 0.352 4.702 4.350 -0.000 0.000 0.223 99 T C -0.061 174.645 174.700 0.010 0.000 0.939 99 T CA -0.282 61.826 62.100 0.013 0.000 1.070 99 T CB -1.170 67.706 68.868 0.013 0.000 1.391 99 T HN 0.198 nan 8.240 nan 0.000 1.063 112 T N -0.775 113.815 114.554 0.060 0.000 2.868 112 T HA 0.445 4.795 4.350 -0.000 0.000 0.306 112 T C 0.473 175.212 174.700 0.065 0.000 1.224 112 T CA -0.500 61.650 62.100 0.084 0.000 1.012 112 T CB 2.081 71.067 68.868 0.196 0.000 1.221 112 T HN 0.352 nan 8.240 nan 0.000 0.499 113 R N 0.514 121.051 120.500 0.061 0.000 2.073 113 R HA -0.085 4.255 4.340 -0.000 0.000 0.234 113 R C 1.827 178.154 176.300 0.045 0.000 1.134 113 R CA 1.557 57.683 56.100 0.043 0.000 0.952 113 R CB -0.111 30.210 30.300 0.036 0.000 0.850 113 R HN 0.611 nan 8.270 nan 0.000 0.433 114 E N 0.613 120.861 120.200 0.080 0.000 2.160 114 E HA -0.101 4.248 4.350 -0.000 0.000 0.195 114 E C 0.638 177.235 176.600 -0.005 0.000 0.991 114 E CA 1.102 57.535 56.400 0.054 0.000 0.810 114 E CB -0.109 29.658 29.700 0.112 0.000 0.742 114 E HN 0.347 nan 8.360 nan 0.000 0.466 118 V N 0.648 120.512 119.914 -0.083 0.000 2.490 118 V HA -0.233 3.886 4.120 -0.000 0.000 0.250 118 V C 2.463 178.465 176.094 -0.153 0.000 1.061 118 V CA 2.358 64.581 62.300 -0.128 0.000 1.064 118 V CB -0.534 31.211 31.823 -0.130 0.000 0.670 118 V HN 0.490 nan 8.190 nan 0.000 0.461 119 Q N 0.085 119.820 119.800 -0.109 0.000 2.061 119 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 119 Q C 2.129 178.073 176.000 -0.094 0.000 0.984 119 Q CA 2.030 57.774 55.803 -0.099 0.000 0.846 119 Q CB -0.374 28.329 28.738 -0.058 0.000 0.902 119 Q HN 0.652 nan 8.270 nan 0.000 0.421 120 D N 0.105 120.460 120.400 -0.075 0.000 2.084 120 D HA -0.106 4.533 4.640 -0.000 0.000 0.196 120 D C 1.758 178.011 176.300 -0.079 0.000 0.985 120 D CA 1.410 55.373 54.000 -0.062 0.000 0.826 120 D CB -0.359 40.413 40.800 -0.046 0.000 0.978 120 D HN 0.243 nan 8.370 nan 0.000 0.456 121 A N 0.898 123.658 122.820 -0.101 0.000 1.927 121 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 121 A C 1.986 179.478 177.584 -0.154 0.000 1.185 121 A CA 2.409 54.372 52.037 -0.124 0.000 0.639 121 A CB -0.765 18.149 19.000 -0.143 0.000 0.820 121 A HN 0.226 nan 8.150 nan 0.000 0.451 122 D N -0.689 119.600 120.400 -0.185 0.000 2.103 122 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 122 D C 2.276 178.545 176.300 -0.050 0.000 0.978 122 D CA 1.500 55.396 54.000 -0.174 0.000 0.829 122 D CB -0.147 40.470 40.800 -0.305 0.000 0.981 122 D HN 0.612 nan 8.370 nan 0.000 0.464 123 R N 0.219 120.687 120.500 -0.054 0.000 2.193 123 R HA 0.041 4.380 4.340 -0.000 0.000 0.213 123 R C 2.196 178.485 176.300 -0.019 0.000 1.055 123 R CA 0.464 56.551 56.100 -0.021 0.000 0.995 123 R CB -0.675 29.609 30.300 -0.026 0.000 0.893 123 R HN 0.249 nan 8.270 nan 0.000 0.459 124 L N 1.374 122.576 121.223 -0.035 0.000 2.465 124 L HA -0.067 4.273 4.340 -0.000 0.000 0.224 124 L C 1.071 177.929 176.870 -0.019 0.000 1.145 124 L CA 1.062 55.887 54.840 -0.026 0.000 0.834 124 L CB -0.049 41.987 42.059 -0.039 0.000 0.944 124 L HN 0.190 nan 8.230 nan 0.000 0.451 125 D N -1.088 119.301 120.400 -0.020 0.000 2.340 125 D HA 0.021 4.661 4.640 -0.000 0.000 0.220 125 D C 1.823 178.135 176.300 0.021 0.000 1.039 125 D CA 0.709 54.706 54.000 -0.004 0.000 0.866 125 D CB 0.454 41.242 40.800 -0.021 0.000 0.913 125 D HN 0.272 nan 8.370 nan 0.000 0.523 126 A N -0.402 122.424 122.820 0.010 0.000 2.178 126 A HA 0.248 4.568 4.320 -0.000 0.000 0.211 126 A C 0.733 178.310 177.584 -0.013 0.000 1.157 126 A CA 0.163 52.188 52.037 -0.020 0.000 0.780 126 A CB -0.007 18.980 19.000 -0.022 0.000 0.828 126 A HN 0.223 nan 8.150 nan 0.000 0.476 127 L N -1.904 119.334 121.223 0.024 0.000 2.331 127 L HA 0.729 5.069 4.340 -0.000 0.000 0.268 127 L C 0.866 177.789 176.870 0.089 0.000 1.015 127 L CA -0.145 54.740 54.840 0.074 0.000 0.807 127 L CB 1.113 43.224 42.059 0.086 0.000 1.293 127 L HN 0.464 nan 8.230 nan 0.000 0.451 128 G N -0.337 108.557 108.800 0.157 0.000 2.631 128 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.504 128 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.504 128 G C 0.386 175.433 174.900 0.244 0.000 1.306 128 G CA 0.026 45.247 45.100 0.203 0.000 0.897 128 G HN 0.919 nan 8.290 nan 0.000 0.520 129 A N -0.314 122.688 122.820 0.303 0.000 1.883 129 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 129 A C 2.648 180.307 177.584 0.126 0.000 1.186 129 A CA 3.406 55.641 52.037 0.330 0.000 0.624 129 A CB -0.814 18.344 19.000 0.263 0.000 0.822 129 A HN 1.801 nan 8.150 nan 0.000 0.444 130 I N -2.122 118.491 120.570 0.071 0.000 2.226 130 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 130 I C 2.289 178.396 176.117 -0.015 0.000 1.100 130 I CA 1.644 62.957 61.300 0.021 0.000 1.374 130 I CB -1.176 36.829 38.000 0.009 0.000 1.057 130 I HN 0.169 nan 8.210 nan 0.000 0.413 131 G N 2.062 110.860 108.800 -0.003 0.000 2.418 131 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.217 131 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.217 131 G C 1.697 176.529 174.900 -0.112 0.000 1.158 131 G CA 1.135 46.199 45.100 -0.059 0.000 0.771 131 G HN 0.490 nan 8.290 nan 0.000 0.545 132 I N 1.391 121.947 120.570 -0.024 0.000 2.179 132 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 132 I C 3.312 179.402 176.117 -0.046 0.000 1.088 132 I CA 1.051 62.327 61.300 -0.039 0.000 1.357 132 I CB -0.350 37.516 38.000 -0.223 0.000 1.051 132 I HN 0.242 nan 8.210 nan 0.000 0.409 133 A N 0.789 123.606 122.820 -0.004 0.000 1.858 133 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 133 A C 2.433 180.007 177.584 -0.017 0.000 1.190 133 A CA 1.767 53.832 52.037 0.047 0.000 0.617 133 A CB -0.714 18.307 19.000 0.035 0.000 0.827 133 A HN 0.287 nan 8.150 nan 0.000 0.443 134 R N -1.006 119.425 120.500 -0.115 0.000 2.159 134 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 134 R C 2.125 178.201 176.300 -0.373 0.000 1.131 134 R CA 1.863 57.827 56.100 -0.226 0.000 0.982 134 R CB -0.391 29.733 30.300 -0.294 0.000 0.868 134 R HN 0.616 nan 8.270 nan 0.000 0.453 135 T N -0.078 114.207 114.554 -0.448 0.000 2.668 135 T HA -0.079 4.271 4.350 -0.000 0.000 0.258 135 T C 1.263 175.697 174.700 -0.444 0.000 1.051 135 T CA 1.252 62.943 62.100 -0.682 0.000 1.155 135 T CB -0.318 67.868 68.868 -1.137 0.000 0.864 135 T HN 0.103 nan 8.240 nan 0.000 0.413 136 F N 1.813 121.604 119.950 -0.265 0.000 2.307 136 F HA 0.014 4.541 4.527 -0.001 0.000 0.301 136 F C 2.461 178.234 175.800 -0.044 0.000 1.076 136 F CA 0.421 58.346 58.000 -0.125 0.000 1.383 136 F CB -0.828 38.137 39.000 -0.058 0.000 1.055 136 F HN 0.154 nan 8.300 nan 0.000 0.526 137 A N -0.828 122.074 122.820 0.137 0.000 1.840 137 A HA -0.174 4.146 4.320 -0.000 0.000 0.214 137 A C 1.960 179.658 177.584 0.190 0.000 1.198 137 A CA 1.155 53.279 52.037 0.145 0.000 0.608 137 A CB -1.286 17.790 19.000 0.125 0.000 0.839 137 A HN 0.303 nan 8.150 nan 0.000 0.443 138 Y N 1.397 121.652 120.300 -0.075 0.000 2.207 138 Y HA -0.168 4.382 4.550 -0.000 0.000 0.287 138 Y C 3.045 178.908 175.900 -0.062 0.000 1.156 138 Y CA 0.928 58.977 58.100 -0.086 0.000 1.182 138 Y CB -0.766 37.613 38.460 -0.134 0.000 0.979 138 Y HN 0.301 nan 8.280 nan 0.000 0.521 139 S N -0.613 115.149 115.700 0.103 0.000 2.356 139 S HA -0.179 4.290 4.470 -0.000 0.000 0.223 139 S C 2.425 177.073 174.600 0.081 0.000 1.032 139 S CA 1.238 59.480 58.200 0.070 0.000 1.005 139 S CB -0.960 62.275 63.200 0.058 0.000 0.867 139 S HN 0.621 nan 8.310 nan 0.000 0.449 140 G N 1.468 110.327 108.800 0.099 0.000 2.432 140 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.219 140 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.219 140 G C 1.312 176.234 174.900 0.036 0.000 1.135 140 G CA 1.047 46.194 45.100 0.078 0.000 0.767 140 G HN 0.535 nan 8.290 nan 0.000 0.550 141 N N 0.348 119.057 118.700 0.014 0.000 2.216 141 N HA -0.019 4.721 4.740 -0.000 0.000 0.183 141 N C 2.045 177.520 175.510 -0.059 0.000 1.017 141 N CA 0.951 53.976 53.050 -0.043 0.000 0.861 141 N CB -0.153 38.267 38.487 -0.113 0.000 0.986 141 N HN 0.230 nan 8.380 nan 0.000 0.428 142 K N -0.804 119.570 120.400 -0.043 0.000 2.365 142 K HA 0.093 4.413 4.320 -0.000 0.000 0.199 142 K C 0.599 177.191 176.600 -0.013 0.000 1.045 142 K CA 0.685 56.946 56.287 -0.043 0.000 0.962 142 K CB -0.022 32.477 32.500 -0.002 0.000 0.759 142 K HN 0.329 nan 8.250 nan 0.000 0.469 143 G N 2.787 111.592 108.800 0.007 0.000 2.182 143 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.248 143 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.248 143 G C -0.245 174.673 174.900 0.031 0.000 1.042 143 G CA 0.591 45.701 45.100 0.017 0.000 0.775 143 G HN 0.506 nan 8.290 nan 0.000 0.501 144 Q N -0.337 119.492 119.800 0.048 0.000 2.297 144 Q HA 0.810 5.150 4.340 -0.000 0.000 0.269 144 Q C -2.531 173.518 176.000 0.082 0.000 1.051 144 Q CA -2.263 53.573 55.803 0.056 0.000 0.869 144 Q CB 2.263 31.036 28.738 0.058 0.000 1.346 144 Q HN 0.211 nan 8.270 nan 0.000 0.457 145 P HA 0.076 nan 4.420 nan 0.000 0.275 145 P C 0.318 177.720 177.300 0.168 0.000 1.227 145 P CA -0.269 62.905 63.100 0.123 0.000 0.781 145 P CB 0.746 32.502 31.700 0.093 0.000 0.906 146 I N 1.694 122.415 120.570 0.252 0.000 2.208 146 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 146 I C 1.144 177.489 176.117 0.379 0.000 1.097 146 I CA 0.989 62.508 61.300 0.366 0.000 1.363 146 I CB -1.515 36.753 38.000 0.447 0.000 1.051 146 I HN 0.467 nan 8.210 nan 0.000 0.413 147 Y N -0.477 119.901 120.300 0.130 0.000 2.565 147 Y HA 0.473 5.023 4.550 -0.001 0.000 0.330 147 Y C -2.071 173.756 175.900 -0.123 0.000 1.150 147 Y CA -1.363 56.723 58.100 -0.023 0.000 1.055 147 Y CB 1.395 39.822 38.460 -0.055 0.000 1.337 147 Y HN -0.001 nan 8.280 nan 0.000 0.457 148 D N 7.339 127.194 120.400 -0.909 0.000 2.686 148 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 148 D C -2.283 173.428 176.300 -0.982 0.000 1.260 148 D CA -2.001 51.541 54.000 -0.764 0.000 0.910 148 D CB 3.046 43.672 40.800 -0.290 0.000 1.323 148 D HN 0.418 nan 8.370 nan 0.000 0.561 149 P HA -0.067 nan 4.420 nan 0.000 0.222 149 P C 0.646 177.837 177.300 -0.182 0.000 1.147 149 P CA 0.874 63.719 63.100 -0.424 0.000 0.790 149 P CB 0.771 32.393 31.700 -0.130 0.000 0.780 150 E N -0.706 119.397 120.200 -0.162 0.000 2.140 150 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 150 E C 0.864 177.415 176.600 -0.081 0.000 0.973 150 E CA -0.223 56.130 56.400 -0.080 0.000 0.829 150 E CB -0.151 29.520 29.700 -0.049 0.000 0.781 150 E HN 0.101 nan 8.360 nan 0.000 0.466 151 L N 4.004 125.156 121.223 -0.118 0.000 2.500 151 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 151 L C -2.085 174.751 176.870 -0.058 0.000 1.149 151 L CA -1.057 53.735 54.840 -0.081 0.000 0.897 151 L CB 0.061 42.066 42.059 -0.090 0.000 1.178 151 L HN -0.046 nan 8.230 nan 0.000 0.473 152 P HA 0.191 nan 4.420 nan 0.000 0.276 152 P C 0.006 177.302 177.300 -0.006 0.000 1.252 152 P CA -0.739 62.350 63.100 -0.017 0.000 0.802 152 P CB 1.323 33.013 31.700 -0.017 0.000 1.035 153 I N 1.086 121.656 120.570 0.000 0.000 3.327 153 I HA 0.228 4.397 4.170 -0.000 0.000 0.280 153 I C 1.499 177.614 176.117 -0.003 0.000 1.207 153 I CA 0.095 61.402 61.300 0.013 0.000 1.280 153 I CB -0.576 37.418 38.000 -0.009 0.000 1.417 153 I HN 0.478 nan 8.210 nan 0.000 0.639 159 V N 3.564 123.480 119.914 0.003 0.000 2.346 159 V HA -0.018 4.101 4.120 -0.000 0.000 0.244 159 V C 2.702 178.813 176.094 0.029 0.000 1.037 159 V CA 2.196 64.505 62.300 0.015 0.000 1.029 159 V CB -0.680 31.148 31.823 0.008 0.000 0.663 159 V HN 0.779 nan 8.190 nan 0.000 0.454 160 E N 0.562 120.776 120.200 0.023 0.000 2.515 160 E HA -0.186 4.164 4.350 -0.000 0.000 0.201 160 E C 1.585 178.205 176.600 0.034 0.000 1.071 160 E CA 0.630 57.056 56.400 0.044 0.000 0.880 160 E CB -0.392 29.328 29.700 0.034 0.000 0.828 160 E HN 0.621 nan 8.360 nan 0.000 0.540 161 E N 0.558 120.760 120.200 0.004 0.000 2.002 161 E HA -0.215 4.135 4.350 -0.000 0.000 0.213 161 E C 0.744 177.322 176.600 -0.036 0.000 1.024 161 E CA 1.508 57.872 56.400 -0.059 0.000 0.876 161 E CB -0.245 29.415 29.700 -0.066 0.000 0.799 161 E HN 0.398 nan 8.360 nan 0.000 0.497 162 Y N -0.239 120.068 120.300 0.012 0.000 2.467 162 Y HA 0.190 4.740 4.550 0.000 0.000 0.250 162 Y C 2.051 177.968 175.900 0.027 0.000 1.155 162 Y CA 0.003 58.112 58.100 0.014 0.000 1.249 162 Y CB 0.208 38.674 38.460 0.010 0.000 1.146 162 Y HN 0.090 nan 8.280 nan 0.000 0.524 163 R N -1.164 119.451 120.500 0.192 0.000 2.235 163 R HA -0.133 4.207 4.340 -0.000 0.000 0.213 163 R C 0.657 177.090 176.300 0.221 0.000 1.059 163 R CA 1.801 57.993 56.100 0.154 0.000 0.997 163 R CB 0.149 30.513 30.300 0.106 0.000 0.884 163 R HN 0.442 nan 8.270 nan 0.000 0.462 164 H N -3.274 115.835 119.070 0.066 0.000 2.122 164 H HA 0.128 4.683 4.556 -0.001 0.000 0.141 164 H C 0.066 175.420 175.328 0.045 0.000 0.900 164 H CA 0.477 56.553 56.048 0.047 0.000 0.616 164 H CB -0.171 29.607 29.762 0.027 0.000 0.582 164 H HN 0.187 nan 8.280 nan 0.000 0.369 165 G N 3.915 112.789 108.800 0.123 0.000 2.279 165 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.285 165 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.285 165 G C -0.417 174.485 174.900 0.003 0.000 0.910 165 G CA 0.125 45.251 45.100 0.044 0.000 1.477 165 G HN 0.322 nan 8.290 nan 0.000 0.385 166 K N 2.406 122.795 120.400 -0.018 0.000 2.382 166 K HA 0.173 4.493 4.320 -0.000 0.000 0.286 166 K C 0.551 177.141 176.600 -0.016 0.000 1.062 166 K CA 0.025 56.300 56.287 -0.021 0.000 1.000 166 K CB 0.764 33.239 32.500 -0.040 0.000 0.954 166 K HN 0.404 nan 8.250 nan 0.000 0.470 167 S N 1.974 117.668 115.700 -0.010 0.000 2.776 167 S HA 0.535 5.005 4.470 -0.000 0.000 0.306 167 S C -0.482 174.119 174.600 0.002 0.000 1.114 167 S CA -0.556 57.631 58.200 -0.021 0.000 0.973 167 S CB 1.444 64.607 63.200 -0.061 0.000 1.250 167 S HN 0.646 nan 8.310 nan 0.000 0.549 168 T N -1.536 113.020 114.554 0.003 0.000 2.906 168 T HA 0.729 5.079 4.350 -0.000 0.000 0.295 168 T C 1.058 175.747 174.700 -0.017 0.000 1.061 168 T CA -0.167 61.947 62.100 0.023 0.000 1.000 168 T CB 1.070 69.968 68.868 0.049 0.000 1.103 168 T HN 0.820 nan 8.240 nan 0.000 0.486 169 A N 2.388 125.176 122.820 -0.052 0.000 1.869 169 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 169 A C 2.285 179.644 177.584 -0.374 0.000 1.203 169 A CA 1.732 53.586 52.037 -0.304 0.000 0.638 169 A CB -1.079 17.749 19.000 -0.285 0.000 0.831 169 A HN 0.839 nan 8.150 nan 0.000 0.450 170 I N 0.614 121.121 120.570 -0.105 0.000 2.151 170 I HA -0.287 3.882 4.170 -0.000 0.000 0.243 170 I C 2.147 178.310 176.117 0.076 0.000 1.080 170 I CA 1.806 63.130 61.300 0.039 0.000 1.339 170 I CB -1.927 36.145 38.000 0.120 0.000 1.039 170 I HN 0.477 nan 8.210 nan 0.000 0.409 171 N N -0.438 118.327 118.700 0.107 0.000 2.166 171 N HA -0.245 4.495 4.740 -0.000 0.000 0.186 171 N C 1.956 177.478 175.510 0.020 0.000 1.019 171 N CA 0.704 53.827 53.050 0.121 0.000 0.856 171 N CB -0.277 38.255 38.487 0.076 0.000 0.993 171 N HN 0.439 nan 8.380 nan 0.000 0.426 172 H N 0.406 119.343 119.070 -0.222 0.000 2.489 172 H HA -0.084 4.472 4.556 -0.001 0.000 0.295 172 H C 1.541 176.614 175.328 -0.425 0.000 1.082 172 H CA 1.141 56.990 56.048 -0.332 0.000 1.295 172 H CB -0.155 29.350 29.762 -0.427 0.000 1.380 172 H HN 0.295 nan 8.280 nan 0.000 0.548 173 F N -0.709 119.017 119.950 -0.374 0.000 2.163 173 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 173 F C 1.855 177.138 175.800 -0.861 0.000 1.094 173 F CA 0.700 58.180 58.000 -0.867 0.000 1.290 173 F CB -0.166 38.057 39.000 -1.295 0.000 1.017 173 F HN 0.130 nan 8.300 nan 0.000 0.483 174 Y N -0.257 119.979 120.300 -0.107 0.000 2.519 174 Y HA -0.032 4.517 4.550 -0.000 0.000 0.287 174 Y C 1.954 177.855 175.900 0.001 0.000 1.128 174 Y CA 0.471 58.607 58.100 0.061 0.000 1.282 174 Y CB -0.507 38.022 38.460 0.116 0.000 1.027 174 Y HN 0.130 nan 8.280 nan 0.000 0.551 175 E N -0.787 119.426 120.200 0.020 0.000 2.166 175 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 175 E C 1.555 178.052 176.600 -0.173 0.000 0.967 175 E CA 0.775 57.123 56.400 -0.086 0.000 0.840 175 E CB 0.283 29.881 29.700 -0.171 0.000 0.795 175 E HN 0.089 nan 8.360 nan 0.000 0.470 176 K N -0.280 119.949 120.400 -0.286 0.000 2.509 176 K HA 0.245 4.565 4.320 -0.000 0.000 0.205 176 K C 1.717 178.230 176.600 -0.146 0.000 1.336 176 K CA -0.035 56.087 56.287 -0.275 0.000 0.912 176 K CB -0.066 32.124 32.500 -0.518 0.000 1.568 176 K HN -0.102 nan 8.250 nan 0.000 0.475 177 L N 0.445 121.585 121.223 -0.140 0.000 1.956 177 L HA -0.159 4.181 4.340 -0.000 0.000 0.216 177 L C 1.696 178.604 176.870 0.064 0.000 1.073 177 L CA 1.381 56.197 54.840 -0.040 0.000 0.762 177 L CB -0.425 41.603 42.059 -0.051 0.000 0.889 177 L HN 0.178 nan 8.230 nan 0.000 0.433 178 F N 0.892 120.801 119.950 -0.067 0.000 2.549 178 F HA -0.169 4.357 4.527 -0.000 0.000 0.295 178 F C 1.619 177.289 175.800 -0.217 0.000 1.124 178 F CA 0.859 58.744 58.000 -0.192 0.000 1.482 178 F CB -0.977 38.026 39.000 0.004 0.000 1.108 178 F HN 0.303 nan 8.300 nan 0.000 0.602 179 K N -1.004 119.428 120.400 0.054 0.000 3.135 179 K HA 0.384 4.704 4.320 -0.000 0.000 0.210 179 K C 0.393 176.977 176.600 -0.026 0.000 1.176 179 K CA 0.073 56.365 56.287 0.008 0.000 1.064 179 K CB -0.069 32.449 32.500 0.030 0.000 1.009 179 K HN 0.237 nan 8.250 nan 0.000 0.472 180 L N 0.262 121.451 121.223 -0.056 0.000 2.547 180 L HA 0.150 4.490 4.340 -0.000 0.000 0.218 180 L C 1.370 178.215 176.870 -0.041 0.000 1.048 180 L CA 0.088 54.903 54.840 -0.042 0.000 0.859 180 L CB 0.120 42.159 42.059 -0.033 0.000 1.128 180 L HN 0.058 nan 8.230 nan 0.000 0.483 181 K N 0.913 121.274 120.400 -0.066 0.000 2.189 181 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 181 K C 1.481 178.075 176.600 -0.010 0.000 1.046 181 K CA 1.900 58.169 56.287 -0.029 0.000 0.928 181 K CB -0.564 31.930 32.500 -0.010 0.000 0.720 181 K HN 0.441 nan 8.250 nan 0.000 0.458 182 D N 0.303 120.696 120.400 -0.012 0.000 2.110 182 D HA -0.102 4.537 4.640 -0.000 0.000 0.202 182 D C 1.042 177.339 176.300 -0.006 0.000 0.975 182 D CA 0.415 54.413 54.000 -0.002 0.000 0.839 182 D CB -0.199 40.602 40.800 0.001 0.000 0.996 182 D HN -0.000 nan 8.370 nan 0.000 0.464 186 T N 2.305 116.853 114.554 -0.009 0.000 2.946 186 T HA -0.014 4.336 4.350 -0.000 0.000 0.311 186 T C 0.902 175.599 174.700 -0.005 0.000 1.063 186 T CA 0.479 62.575 62.100 -0.007 0.000 1.139 186 T CB 0.650 69.511 68.868 -0.011 0.000 0.994 186 T HN 0.120 nan 8.240 nan 0.000 0.547 187 E N 2.479 122.678 120.200 -0.002 0.000 2.058 187 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 187 E C 2.349 178.948 176.600 -0.001 0.000 0.997 187 E CA 1.492 57.892 56.400 -0.000 0.000 0.801 187 E CB -0.512 29.188 29.700 0.001 0.000 0.746 187 E HN 0.673 nan 8.360 nan 0.000 0.450 188 T N 0.513 115.066 114.554 -0.003 0.000 2.881 188 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 188 T C 1.806 176.502 174.700 -0.006 0.000 1.068 188 T CA 1.116 63.213 62.100 -0.005 0.000 1.131 188 T CB -0.429 68.435 68.868 -0.007 0.000 0.871 188 T HN 0.365 nan 8.240 nan 0.000 0.479 189 G N 2.094 110.889 108.800 -0.008 0.000 2.459 189 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 189 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 189 G C 1.556 176.454 174.900 -0.003 0.000 1.183 189 G CA 0.740 45.833 45.100 -0.011 0.000 0.776 189 G HN 0.445 nan 8.290 nan 0.000 0.552 190 K N 0.045 120.446 120.400 0.000 0.000 2.103 190 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 190 K C 2.496 179.104 176.600 0.013 0.000 1.048 190 K CA 1.440 57.731 56.287 0.008 0.000 0.930 190 K CB -0.162 32.343 32.500 0.008 0.000 0.716 190 K HN 0.354 nan 8.250 nan 0.000 0.444 191 Q N 1.566 121.371 119.800 0.008 0.000 1.985 191 Q HA -0.170 4.169 4.340 -0.000 0.000 0.207 191 Q C 1.898 177.905 176.000 0.012 0.000 0.996 191 Q CA 1.821 57.629 55.803 0.008 0.000 0.851 191 Q CB -0.374 28.365 28.738 0.002 0.000 0.921 191 Q HN 0.319 nan 8.270 nan 0.000 0.418 192 L N -0.060 121.167 121.223 0.006 0.000 2.046 192 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 192 L C 2.545 179.429 176.870 0.024 0.000 1.077 192 L CA 1.040 55.884 54.840 0.008 0.000 0.747 192 L CB -0.981 41.075 42.059 -0.005 0.000 0.896 192 L HN 0.358 nan 8.230 nan 0.000 0.432 193 A N 0.114 122.948 122.820 0.023 0.000 2.024 193 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 193 A C 2.437 180.065 177.584 0.073 0.000 1.164 193 A CA 2.010 54.069 52.037 0.037 0.000 0.643 193 A CB -0.436 18.574 19.000 0.017 0.000 0.806 193 A HN 0.389 nan 8.150 nan 0.000 0.451 194 K N -0.374 120.065 120.400 0.065 0.000 2.007 194 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 194 K C 2.054 178.701 176.600 0.079 0.000 1.047 194 K CA 1.386 57.721 56.287 0.081 0.000 0.937 194 K CB -0.216 32.311 32.500 0.045 0.000 0.718 194 K HN 0.544 nan 8.250 nan 0.000 0.438 195 E N 0.004 120.236 120.200 0.054 0.000 2.267 195 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 195 E C 1.836 178.490 176.600 0.089 0.000 0.998 195 E CA 0.768 57.198 56.400 0.049 0.000 0.830 195 E CB 0.268 29.980 29.700 0.020 0.000 0.751 195 E HN 0.163 nan 8.360 nan 0.000 0.491 196 R N -0.626 119.940 120.500 0.110 0.000 2.057 196 R HA -0.059 4.281 4.340 -0.000 0.000 0.224 196 R C 2.286 178.728 176.300 0.236 0.000 1.136 196 R CA 1.386 57.583 56.100 0.163 0.000 0.968 196 R CB -1.222 29.153 30.300 0.124 0.000 0.863 196 R HN 0.466 nan 8.270 nan 0.000 0.433 197 H N 1.014 120.122 119.070 0.064 0.000 2.353 197 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 197 H C 1.926 177.217 175.328 -0.063 0.000 1.103 197 H CA 1.947 57.991 56.048 -0.007 0.000 1.293 197 H CB 0.376 30.095 29.762 -0.072 0.000 1.372 197 H HN 0.043 nan 8.280 nan 0.000 0.501 198 V N -0.660 119.267 119.914 0.022 0.000 2.295 198 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 198 V C 1.535 177.666 176.094 0.062 0.000 1.049 198 V CA 1.169 63.435 62.300 -0.058 0.000 1.024 198 V CB -1.266 30.550 31.823 -0.011 0.000 0.648 198 V HN 0.182 nan 8.190 nan 0.000 0.447 202 Q N 0.656 120.414 119.800 -0.070 0.000 2.050 202 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 202 Q C 1.700 177.661 176.000 -0.066 0.000 0.980 202 Q CA 1.757 57.536 55.803 -0.040 0.000 0.840 202 Q CB -0.217 28.543 28.738 0.036 0.000 0.898 202 Q HN 0.284 nan 8.270 nan 0.000 0.424 203 F N 0.370 120.128 119.950 -0.322 0.000 2.128 203 F HA -0.100 4.427 4.527 -0.000 0.000 0.295 203 F C 1.727 177.440 175.800 -0.145 0.000 1.100 203 F CA 1.228 59.056 58.000 -0.287 0.000 1.260 203 F CB -0.423 38.288 39.000 -0.481 0.000 1.009 203 F HN 0.223 nan 8.300 nan 0.000 0.476 204 I N -0.504 120.129 120.570 0.105 0.000 2.567 204 I HA -0.144 4.026 4.170 -0.000 0.000 0.257 204 I C 2.001 178.134 176.117 0.027 0.000 1.184 204 I CA 1.902 63.210 61.300 0.013 0.000 1.451 204 I CB -1.281 36.622 38.000 -0.162 0.000 1.089 204 I HN 0.380 nan 8.210 nan 0.000 0.441 205 E N 1.061 121.262 120.200 0.001 0.000 2.086 205 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 205 E C 2.259 178.849 176.600 -0.016 0.000 0.975 205 E CA 0.260 56.668 56.400 0.013 0.000 0.813 205 E CB -0.041 29.661 29.700 0.003 0.000 0.768 205 E HN 0.358 nan 8.360 nan 0.000 0.457 206 R N -0.109 120.341 120.500 -0.083 0.000 2.148 206 R HA -0.102 4.238 4.340 -0.000 0.000 0.227 206 R C 1.852 178.068 176.300 -0.141 0.000 1.103 206 R CA 1.136 57.161 56.100 -0.125 0.000 0.983 206 R CB -0.666 29.521 30.300 -0.188 0.000 0.874 206 R HN 0.280 nan 8.270 nan 0.000 0.451 207 F N 0.438 120.187 119.950 -0.334 0.000 2.163 207 F HA -0.057 4.470 4.527 -0.000 0.000 0.297 207 F C 1.519 177.265 175.800 -0.091 0.000 1.094 207 F CA 1.331 59.165 58.000 -0.277 0.000 1.290 207 F CB -0.160 38.658 39.000 -0.303 0.000 1.017 207 F HN 0.085 nan 8.300 nan 0.000 0.483 208 L N -0.195 121.120 121.223 0.154 0.000 2.072 208 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 208 L C 2.413 179.340 176.870 0.096 0.000 1.079 208 L CA 1.760 56.670 54.840 0.117 0.000 0.752 208 L CB -2.108 40.004 42.059 0.088 0.000 0.906 208 L HN 0.118 nan 8.230 nan 0.000 0.436 209 S N -0.322 115.401 115.700 0.038 0.000 2.383 209 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 209 S C 1.835 176.429 174.600 -0.010 0.000 1.030 209 S CA 1.455 59.666 58.200 0.019 0.000 1.002 209 S CB -0.809 62.387 63.200 -0.006 0.000 0.829 209 S HN 0.663 nan 8.310 nan 0.000 0.467 210 E N -0.110 120.051 120.200 -0.065 0.000 2.107 210 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 210 E C 1.747 178.274 176.600 -0.121 0.000 0.982 210 E CA 0.777 57.102 56.400 -0.125 0.000 0.809 210 E CB -0.206 29.367 29.700 -0.211 0.000 0.756 210 E HN 0.736 nan 8.360 nan 0.000 0.459 211 W N 2.230 123.367 121.300 -0.272 0.000 2.402 211 W HA -0.094 4.566 4.660 -0.000 0.000 0.286 211 W C 0.851 177.329 176.519 -0.068 0.000 1.221 211 W CA 1.234 58.460 57.345 -0.197 0.000 1.257 211 W CB -0.161 29.204 29.460 -0.157 0.000 1.120 211 W HN 0.051 nan 8.180 nan 0.000 0.551 212 N N -0.993 117.801 118.700 0.157 0.000 2.483 212 N HA 0.270 5.010 4.740 -0.000 0.000 0.271 212 N C 0.453 175.957 175.510 -0.009 0.000 1.350 212 N CA 0.298 53.410 53.050 0.103 0.000 0.886 212 N CB -0.372 38.197 38.487 0.138 0.000 1.106 212 N HN -0.141 nan 8.380 nan 0.000 0.441 213 G N 0.000 108.802 108.800 0.003 0.000 5.446 213 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 213 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 213 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925