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 1udg_1_A DATA FIRST_RESID 17 DATA SEQUENCE LDWTTFRRVF LIDDAWRPLM EPELANPLTA HLLAEYNRRC QTEEVLPPRE DATA SEQUENCE DVFSWTRYCT PDEVRVVIIG QDPYHHPGQA HGLAFSVRAN VPPPPSLRNV DATA SEQUENCE LAAVKNCYPE ARMSGHGCLE KWARDGVLLL NTTLTVKRGA AASHSRIGWD DATA SEQUENCE RFVGGVIRRL AARRPGLVFM LWGTHAQNAI RPDPRVHCVL KFSHPSPLSK DATA SEQUENCE VPFGTCQHFL VANRYLETRS ISPIDWSV 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.926 176.870 0.094 0.000 1.165 17 L CA 0.000 54.887 54.840 0.078 0.000 0.813 17 L CB 0.000 42.091 42.059 0.054 0.000 0.961 18 D N 0.876 121.349 120.400 0.123 0.000 2.087 18 D HA -0.158 4.464 4.640 -0.030 0.000 0.201 18 D C 1.604 178.025 176.300 0.202 0.000 0.980 18 D CA 1.529 55.611 54.000 0.138 0.000 0.849 18 D CB 0.240 41.116 40.800 0.126 0.000 1.001 18 D HN 0.556 nan 8.370 nan 0.000 0.452 19 W N 1.182 122.540 121.300 0.097 0.000 2.358 19 W HA -0.191 4.451 4.660 -0.030 0.000 0.303 19 W C 1.635 178.253 176.519 0.166 0.000 1.208 19 W CA 1.989 59.425 57.345 0.152 0.000 1.274 19 W CB -0.531 28.994 29.460 0.107 0.000 1.138 19 W HN 0.017 nan 8.180 nan 0.000 0.515 20 T N 0.569 115.211 114.554 0.146 0.000 2.720 20 T HA -0.223 4.109 4.350 -0.030 0.000 0.268 20 T C 1.611 176.265 174.700 -0.078 0.000 1.037 20 T CA 2.527 64.644 62.100 0.027 0.000 1.144 20 T CB -0.823 68.098 68.868 0.087 0.000 0.864 20 T HN 0.096 nan 8.240 nan 0.000 0.444 21 T N 1.619 116.158 114.554 -0.024 0.000 2.770 21 T HA 0.039 4.371 4.350 -0.030 0.000 0.263 21 T C 1.542 176.200 174.700 -0.070 0.000 1.039 21 T CA 0.817 62.896 62.100 -0.034 0.000 1.142 21 T CB -0.481 68.397 68.868 0.017 0.000 0.868 21 T HN 0.367 nan 8.240 nan 0.000 0.435 22 F N 2.552 122.382 119.950 -0.199 0.000 2.069 22 F HA -0.073 4.435 4.527 -0.032 0.000 0.298 22 F C 2.531 178.135 175.800 -0.327 0.000 1.113 22 F CA 1.405 59.283 58.000 -0.203 0.000 1.214 22 F CB -0.270 38.606 39.000 -0.207 0.000 0.978 22 F HN -0.111 nan 8.300 nan 0.000 0.474 23 R N 0.509 120.603 120.500 -0.676 0.000 2.120 23 R HA -0.192 4.130 4.340 -0.030 0.000 0.234 23 R C 2.515 178.546 176.300 -0.448 0.000 1.123 23 R CA 1.549 57.185 56.100 -0.772 0.000 0.975 23 R CB -0.412 29.355 30.300 -0.889 0.000 0.866 23 R HN 0.366 nan 8.270 nan 0.000 0.446 24 R N 0.009 120.315 120.500 -0.323 0.000 2.073 24 R HA -0.046 4.275 4.340 -0.030 0.000 0.229 24 R C 2.097 178.245 176.300 -0.252 0.000 1.120 24 R CA 1.283 57.250 56.100 -0.221 0.000 0.967 24 R CB -0.061 30.148 30.300 -0.151 0.000 0.862 24 R HN 0.089 nan 8.270 nan 0.000 0.436 25 V N 0.373 120.086 119.914 -0.335 0.000 2.407 25 V HA -0.190 3.912 4.120 -0.030 0.000 0.248 25 V C 1.446 177.203 176.094 -0.561 0.000 1.055 25 V CA 1.633 63.654 62.300 -0.465 0.000 1.049 25 V CB -0.411 31.040 31.823 -0.620 0.000 0.662 25 V HN 0.265 nan 8.190 nan 0.000 0.455 26 F N -1.208 118.527 119.950 -0.359 0.000 2.678 26 F HA 0.469 4.976 4.527 -0.032 0.000 0.305 26 F C 0.509 176.142 175.800 -0.277 0.000 1.090 26 F CA -0.808 57.017 58.000 -0.292 0.000 1.272 26 F CB -0.031 38.702 39.000 -0.446 0.000 1.060 26 F HN -0.080 nan 8.300 nan 0.000 0.576 27 L N 0.595 121.720 121.223 -0.164 0.000 3.632 27 L HA -0.261 4.061 4.340 -0.030 0.000 0.510 27 L C -0.489 176.269 176.870 -0.187 0.000 1.299 27 L CA 0.405 55.154 54.840 -0.152 0.000 0.829 27 L CB -2.295 39.708 42.059 -0.094 0.000 1.559 27 L HN 0.071 nan 8.230 nan 0.000 0.857 28 I N 0.204 120.603 120.570 -0.285 0.000 2.428 28 I HA 0.177 4.329 4.170 -0.030 0.000 0.289 28 I C 1.059 177.123 176.117 -0.089 0.000 1.019 28 I CA -0.337 60.787 61.300 -0.293 0.000 1.351 28 I CB 1.083 38.785 38.000 -0.496 0.000 1.412 28 I HN 0.266 nan 8.210 nan 0.000 0.513 29 D N 4.828 125.223 120.400 -0.008 0.000 2.390 29 D HA -0.054 4.567 4.640 -0.030 0.000 0.249 29 D C 0.478 176.962 176.300 0.306 0.000 1.144 29 D CA 0.124 54.207 54.000 0.138 0.000 0.880 29 D CB 1.183 42.089 40.800 0.176 0.000 1.182 29 D HN 0.551 nan 8.370 nan 0.000 0.451 30 D N 2.449 123.015 120.400 0.276 0.000 2.311 30 D HA -0.114 4.508 4.640 -0.030 0.000 0.212 30 D C 1.764 178.203 176.300 0.231 0.000 0.972 30 D CA 1.007 55.213 54.000 0.344 0.000 0.887 30 D CB 0.199 41.157 40.800 0.264 0.000 0.915 30 D HN 0.514 nan 8.370 nan 0.000 0.497 31 A N -0.708 122.222 122.820 0.184 0.000 2.121 31 A HA -0.113 4.189 4.320 -0.030 0.000 0.218 31 A C 1.304 178.837 177.584 -0.086 0.000 1.154 31 A CA 0.618 52.661 52.037 0.009 0.000 0.679 31 A CB -0.711 18.259 19.000 -0.050 0.000 0.795 31 A HN 0.400 nan 8.150 nan 0.000 0.458 32 W N -0.639 120.718 121.300 0.094 0.000 3.197 32 W HA 0.246 4.890 4.660 -0.027 0.000 0.274 32 W C 2.051 178.571 176.519 0.001 0.000 1.297 32 W CA 0.081 57.489 57.345 0.104 0.000 1.662 32 W CB 0.046 29.604 29.460 0.163 0.000 1.106 32 W HN 0.329 nan 8.180 nan 0.000 0.663 33 R N 1.326 121.819 120.500 -0.011 0.000 2.113 33 R HA -0.218 4.104 4.340 -0.030 0.000 0.244 33 R C -0.730 175.254 176.300 -0.528 0.000 1.142 33 R CA 2.243 57.879 56.100 -0.773 0.000 0.953 33 R CB -1.406 28.383 30.300 -0.851 0.000 0.860 33 R HN 0.039 nan 8.270 nan 0.000 0.438 34 P HA -0.147 nan 4.420 nan 0.000 0.218 34 P C 0.888 178.123 177.300 -0.108 0.000 1.148 34 P CA 0.988 63.975 63.100 -0.189 0.000 0.822 34 P CB 0.040 31.656 31.700 -0.141 0.000 0.784 35 L N -2.194 119.018 121.223 -0.019 0.000 2.131 35 L HA 0.069 4.391 4.340 -0.030 0.000 0.206 35 L C 2.267 179.195 176.870 0.097 0.000 1.087 35 L CA 1.871 56.764 54.840 0.088 0.000 0.767 35 L CB -1.498 40.717 42.059 0.259 0.000 0.917 35 L HN 0.085 nan 8.230 nan 0.000 0.441 36 M N -1.278 118.406 119.600 0.140 0.000 2.447 36 M HA -0.052 4.410 4.480 -0.030 0.000 0.266 36 M C 2.026 178.411 176.300 0.141 0.000 1.120 36 M CA 0.571 55.992 55.300 0.201 0.000 1.166 36 M CB -0.083 32.856 32.600 0.566 0.000 1.349 36 M HN 0.140 nan 8.290 nan 0.000 0.463 37 E N 1.412 121.580 120.200 -0.055 0.000 2.070 37 E HA -0.205 4.127 4.350 -0.030 0.000 0.197 37 E C -0.901 175.702 176.600 0.006 0.000 1.004 37 E CA 1.636 58.026 56.400 -0.017 0.000 0.805 37 E CB -0.725 28.801 29.700 -0.290 0.000 0.744 37 E HN 0.244 nan 8.360 nan 0.000 0.451 38 P HA -0.169 nan 4.420 nan 0.000 0.218 38 P C 0.810 178.107 177.300 -0.005 0.000 1.148 38 P CA 1.211 64.298 63.100 -0.022 0.000 0.822 38 P CB 0.027 31.706 31.700 -0.034 0.000 0.784 39 E N -0.550 119.640 120.200 -0.016 0.000 2.106 39 E HA -0.098 4.234 4.350 -0.030 0.000 0.192 39 E C 2.120 178.775 176.600 0.091 0.000 0.984 39 E CA 0.801 57.200 56.400 -0.001 0.000 0.806 39 E CB -0.907 28.679 29.700 -0.191 0.000 0.750 39 E HN 0.307 nan 8.360 nan 0.000 0.458 40 L N 0.563 121.827 121.223 0.067 0.000 2.051 40 L HA -0.242 4.080 4.340 -0.030 0.000 0.214 40 L C 2.441 179.326 176.870 0.025 0.000 1.076 40 L CA 1.389 56.232 54.840 0.005 0.000 0.758 40 L CB -0.515 41.526 42.059 -0.031 0.000 0.890 40 L HN 0.088 nan 8.230 nan 0.000 0.433 41 A N -0.759 122.081 122.820 0.033 0.000 2.015 41 A HA -0.151 4.151 4.320 -0.030 0.000 0.219 41 A C 1.208 178.808 177.584 0.026 0.000 1.163 41 A CA 0.538 52.591 52.037 0.026 0.000 0.646 41 A CB -0.584 18.429 19.000 0.023 0.000 0.806 41 A HN 0.434 nan 8.150 nan 0.000 0.448 42 N N 0.393 119.117 118.700 0.040 0.000 2.411 42 N HA 0.061 4.783 4.740 -0.030 0.000 0.261 42 N C -1.930 173.605 175.510 0.041 0.000 1.248 42 N CA -1.443 51.634 53.050 0.045 0.000 0.885 42 N CB 1.067 39.593 38.487 0.065 0.000 1.062 42 N HN -0.036 nan 8.380 nan 0.000 0.471 43 P HA -0.096 nan 4.420 nan 0.000 0.218 43 P C 1.525 178.860 177.300 0.058 0.000 1.148 43 P CA 0.944 64.056 63.100 0.020 0.000 0.822 43 P CB 0.279 32.008 31.700 0.048 0.000 0.784 44 L N -1.467 119.824 121.223 0.114 0.000 2.191 44 L HA -0.164 4.158 4.340 -0.030 0.000 0.212 44 L C 2.120 179.055 176.870 0.108 0.000 1.103 44 L CA 1.579 56.514 54.840 0.157 0.000 0.769 44 L CB -1.274 40.850 42.059 0.109 0.000 0.908 44 L HN 0.072 nan 8.230 nan 0.000 0.438 45 T N -0.231 114.371 114.554 0.079 0.000 2.821 45 T HA -0.133 4.199 4.350 -0.030 0.000 0.267 45 T C 2.013 176.697 174.700 -0.028 0.000 1.046 45 T CA 1.200 63.335 62.100 0.058 0.000 1.139 45 T CB -0.139 68.802 68.868 0.123 0.000 0.871 45 T HN 0.459 nan 8.240 nan 0.000 0.454 46 A N 1.374 124.152 122.820 -0.069 0.000 1.933 46 A HA -0.183 4.119 4.320 -0.030 0.000 0.218 46 A C 2.083 179.567 177.584 -0.166 0.000 1.175 46 A CA 1.344 53.299 52.037 -0.136 0.000 0.628 46 A CB -0.716 18.155 19.000 -0.214 0.000 0.814 46 A HN 0.537 nan 8.150 nan 0.000 0.444 47 H N -1.010 118.042 119.070 -0.030 0.000 2.357 47 H HA -0.091 4.446 4.556 -0.031 0.000 0.301 47 H C 2.140 177.416 175.328 -0.085 0.000 1.082 47 H CA 1.742 57.763 56.048 -0.045 0.000 1.342 47 H CB -0.525 29.213 29.762 -0.040 0.000 1.389 47 H HN 0.476 nan 8.280 nan 0.000 0.511 48 L N 0.777 121.987 121.223 -0.021 0.000 1.989 48 L HA -0.153 4.169 4.340 -0.030 0.000 0.211 48 L C 2.096 178.840 176.870 -0.210 0.000 1.071 48 L CA 1.363 56.082 54.840 -0.202 0.000 0.749 48 L CB -0.915 40.951 42.059 -0.321 0.000 0.890 48 L HN 0.022 nan 8.230 nan 0.000 0.431 49 L N 0.262 121.413 121.223 -0.121 0.000 2.046 49 L HA -0.112 4.209 4.340 -0.030 0.000 0.208 49 L C 2.740 179.675 176.870 0.107 0.000 1.077 49 L CA 2.049 56.910 54.840 0.034 0.000 0.747 49 L CB -1.820 40.290 42.059 0.085 0.000 0.896 49 L HN 0.441 nan 8.230 nan 0.000 0.432 50 A N -1.086 121.755 122.820 0.035 0.000 1.930 50 A HA -0.212 4.090 4.320 -0.030 0.000 0.217 50 A C 2.303 179.895 177.584 0.014 0.000 1.175 50 A CA 1.592 53.645 52.037 0.027 0.000 0.627 50 A CB -0.450 18.554 19.000 0.006 0.000 0.815 50 A HN 0.393 nan 8.150 nan 0.000 0.443 51 E N -0.951 119.248 120.200 -0.003 0.000 2.072 51 E HA -0.204 4.128 4.350 -0.030 0.000 0.191 51 E C 1.753 178.328 176.600 -0.042 0.000 0.985 51 E CA 1.633 58.009 56.400 -0.040 0.000 0.801 51 E CB -0.565 29.090 29.700 -0.075 0.000 0.750 51 E HN 0.673 nan 8.360 nan 0.000 0.452 52 Y N 0.980 121.208 120.300 -0.120 0.000 2.128 52 Y HA -0.215 4.314 4.550 -0.035 0.000 0.284 52 Y C 2.042 177.974 175.900 0.052 0.000 1.154 52 Y CA 2.286 60.370 58.100 -0.027 0.000 1.149 52 Y CB -0.823 37.674 38.460 0.062 0.000 0.976 52 Y HN 0.151 nan 8.280 nan 0.000 0.505 53 N N 0.183 118.802 118.700 -0.135 0.000 2.244 53 N HA -0.173 4.549 4.740 -0.030 0.000 0.183 53 N C 2.077 177.493 175.510 -0.155 0.000 1.016 53 N CA 1.280 54.204 53.050 -0.211 0.000 0.866 53 N CB -0.306 38.158 38.487 -0.037 0.000 0.980 53 N HN 0.400 nan 8.380 nan 0.000 0.430 54 R N -0.133 120.310 120.500 -0.095 0.000 2.075 54 R HA 0.052 4.374 4.340 -0.030 0.000 0.232 54 R C 1.883 178.137 176.300 -0.076 0.000 1.126 54 R CA 0.888 56.947 56.100 -0.069 0.000 0.963 54 R CB 0.050 30.323 30.300 -0.045 0.000 0.858 54 R HN 0.132 nan 8.270 nan 0.000 0.435 55 R N 0.111 120.554 120.500 -0.095 0.000 2.083 55 R HA -0.147 4.175 4.340 -0.030 0.000 0.237 55 R C 2.300 178.576 176.300 -0.040 0.000 1.137 55 R CA 1.426 57.498 56.100 -0.046 0.000 0.951 55 R CB -1.294 28.979 30.300 -0.046 0.000 0.851 55 R HN 0.358 nan 8.270 nan 0.000 0.434 56 C N 0.844 120.055 119.300 -0.148 0.000 2.419 56 C HA -0.074 4.368 4.460 -0.030 0.000 0.281 56 C C 2.659 177.601 174.990 -0.081 0.000 1.336 56 C CA 0.559 59.492 59.018 -0.142 0.000 1.770 56 C CB -0.778 26.786 27.740 -0.293 0.000 1.929 56 C HN 0.516 nan 8.230 nan 0.000 0.509 57 Q N -0.138 119.616 119.800 -0.077 0.000 2.172 57 Q HA -0.118 4.204 4.340 -0.030 0.000 0.200 57 Q C 1.953 177.938 176.000 -0.024 0.000 0.964 57 Q CA 1.905 57.680 55.803 -0.047 0.000 0.855 57 Q CB -0.119 28.593 28.738 -0.043 0.000 0.918 57 Q HN 0.843 nan 8.270 nan 0.000 0.444 58 T N -2.436 112.109 114.554 -0.016 0.000 3.129 58 T HA 0.192 4.524 4.350 -0.030 0.000 0.267 58 T C -0.143 174.567 174.700 0.017 0.000 1.018 58 T CA -0.379 61.722 62.100 0.001 0.000 0.903 58 T CB 0.115 68.984 68.868 0.002 0.000 1.067 58 T HN 0.326 nan 8.240 nan 0.000 0.549 59 E N -0.462 119.752 120.200 0.024 0.000 2.422 59 E HA 0.308 4.640 4.350 -0.030 0.000 0.280 59 E C -1.717 174.905 176.600 0.036 0.000 1.091 59 E CA -1.119 55.304 56.400 0.037 0.000 0.849 59 E CB 0.468 30.206 29.700 0.064 0.000 1.353 59 E HN 0.059 nan 8.360 nan 0.000 0.449 60 E N 1.073 121.294 120.200 0.035 0.000 2.070 60 E HA 0.271 4.603 4.350 -0.030 0.000 0.282 60 E C -0.780 175.844 176.600 0.039 0.000 1.104 60 E CA -0.308 56.113 56.400 0.035 0.000 0.876 60 E CB 1.502 31.222 29.700 0.034 0.000 1.055 60 E HN 0.204 nan 8.360 nan 0.000 0.401 61 V N 5.258 125.208 119.914 0.060 0.000 2.427 61 V HA 0.282 4.384 4.120 -0.030 0.000 0.286 61 V C -0.275 175.872 176.094 0.089 0.000 1.034 61 V CA -0.700 61.654 62.300 0.089 0.000 0.893 61 V CB 1.173 33.106 31.823 0.183 0.000 0.982 61 V HN 0.455 nan 8.190 nan 0.000 0.452 62 L N 7.415 128.671 121.223 0.055 0.000 2.354 62 L HA 0.703 5.025 4.340 -0.030 0.000 0.269 62 L C -2.230 174.658 176.870 0.030 0.000 1.005 62 L CA -2.143 52.728 54.840 0.052 0.000 0.819 62 L CB 2.118 44.197 42.059 0.033 0.000 1.311 62 L HN 0.389 nan 8.230 nan 0.000 0.423 63 P HA 0.360 nan 4.420 nan 0.000 0.279 63 P C -2.743 174.609 177.300 0.087 0.000 1.282 63 P CA -1.731 61.398 63.100 0.049 0.000 0.788 63 P CB -0.242 31.476 31.700 0.029 0.000 1.139 64 P HA 0.124 nan 4.420 nan 0.000 0.268 64 P C 1.238 178.619 177.300 0.135 0.000 1.208 64 P CA -0.008 63.153 63.100 0.102 0.000 0.777 64 P CB 0.263 32.009 31.700 0.077 0.000 0.875 65 R N 1.807 122.412 120.500 0.175 0.000 2.119 65 R HA -0.240 4.082 4.340 -0.030 0.000 0.246 65 R C 1.089 177.517 176.300 0.214 0.000 1.146 65 R CA 1.992 58.244 56.100 0.253 0.000 0.962 65 R CB -0.237 30.183 30.300 0.200 0.000 0.863 65 R HN 0.494 nan 8.270 nan 0.000 0.442 66 E N -0.097 120.170 120.200 0.111 0.000 2.511 66 E HA -0.052 4.279 4.350 -0.030 0.000 0.196 66 E C 0.559 177.196 176.600 0.061 0.000 1.066 66 E CA 0.661 57.106 56.400 0.075 0.000 0.871 66 E CB 0.160 29.873 29.700 0.023 0.000 0.863 66 E HN 0.382 nan 8.360 nan 0.000 0.520 67 D N -0.442 119.999 120.400 0.068 0.000 2.388 67 D HA 0.045 4.667 4.640 -0.030 0.000 0.208 67 D C 1.719 178.004 176.300 -0.025 0.000 1.035 67 D CA 0.155 54.183 54.000 0.046 0.000 0.875 67 D CB 0.357 41.205 40.800 0.079 0.000 0.984 67 D HN 0.041 nan 8.370 nan 0.000 0.508 68 V N 0.581 120.460 119.914 -0.059 0.000 2.317 68 V HA -0.235 3.867 4.120 -0.030 0.000 0.251 68 V C 1.285 177.044 176.094 -0.558 0.000 1.065 68 V CA 1.450 63.550 62.300 -0.333 0.000 1.049 68 V CB -0.460 31.113 31.823 -0.418 0.000 0.651 68 V HN 0.129 nan 8.190 nan 0.000 0.450 69 F N -0.012 119.745 119.950 -0.321 0.000 2.850 69 F HA 0.204 4.716 4.527 -0.026 0.000 0.306 69 F C 2.017 177.389 175.800 -0.714 0.000 1.162 69 F CA 0.314 57.911 58.000 -0.671 0.000 1.327 69 F CB -0.171 38.394 39.000 -0.724 0.000 0.953 69 F HN 0.114 nan 8.300 nan 0.000 0.507 70 S N 0.642 116.199 115.700 -0.238 0.000 2.400 70 S HA -0.233 4.219 4.470 -0.030 0.000 0.232 70 S C 1.994 176.484 174.600 -0.184 0.000 1.025 70 S CA 1.233 59.325 58.200 -0.179 0.000 0.993 70 S CB -0.923 62.309 63.200 0.053 0.000 0.808 70 S HN 0.703 nan 8.310 nan 0.000 0.478 71 W N 2.851 124.140 121.300 -0.019 0.000 2.421 71 W HA -0.074 4.567 4.660 -0.032 0.000 0.270 71 W C 1.810 178.246 176.519 -0.139 0.000 1.233 71 W CA 1.405 58.767 57.345 0.028 0.000 1.226 71 W CB -1.758 27.670 29.460 -0.053 0.000 1.121 71 W HN 0.538 nan 8.180 nan 0.000 0.579 72 T N -0.746 113.301 114.554 -0.845 0.000 3.055 72 T HA 0.032 4.364 4.350 -0.030 0.000 0.265 72 T C 1.758 176.335 174.700 -0.204 0.000 1.111 72 T CA 0.777 62.282 62.100 -0.992 0.000 1.118 72 T CB -0.349 67.811 68.868 -1.181 0.000 0.909 72 T HN 0.210 nan 8.240 nan 0.000 0.501 73 R N -0.898 119.463 120.500 -0.231 0.000 2.223 73 R HA 0.234 4.556 4.340 -0.030 0.000 0.198 73 R C 1.662 177.898 176.300 -0.107 0.000 0.984 73 R CA 0.369 56.365 56.100 -0.173 0.000 1.018 73 R CB -0.192 29.911 30.300 -0.329 0.000 0.945 73 R HN 0.394 nan 8.270 nan 0.000 0.479 74 Y N 0.198 120.597 120.300 0.164 0.000 2.314 74 Y HA -0.091 4.440 4.550 -0.032 0.000 0.293 74 Y C 1.417 177.438 175.900 0.201 0.000 1.129 74 Y CA -0.144 58.063 58.100 0.180 0.000 1.201 74 Y CB -0.002 38.574 38.460 0.193 0.000 0.999 74 Y HN 0.188 nan 8.280 nan 0.000 0.541 75 C N -2.461 117.086 119.300 0.412 0.000 3.321 75 C HA 0.720 5.162 4.460 -0.030 0.000 0.329 75 C C 0.133 175.366 174.990 0.405 0.000 1.394 75 C CA -0.679 58.538 59.018 0.331 0.000 1.291 75 C CB 1.056 28.968 27.740 0.287 0.000 1.606 75 C HN 0.308 nan 8.230 nan 0.000 0.463 76 T N -2.024 112.644 114.554 0.188 0.000 2.881 76 T HA 0.628 4.960 4.350 -0.030 0.000 0.278 76 T C -1.921 172.634 174.700 -0.241 0.000 0.982 76 T CA -1.127 60.946 62.100 -0.045 0.000 0.989 76 T CB 1.004 69.810 68.868 -0.102 0.000 1.058 76 T HN 0.543 nan 8.240 nan 0.000 0.529 77 P HA -0.050 nan 4.420 nan 0.000 0.215 77 P C 0.970 178.124 177.300 -0.244 0.000 1.153 77 P CA 0.970 63.678 63.100 -0.654 0.000 0.853 77 P CB -0.021 31.212 31.700 -0.778 0.000 0.788 78 D N -0.788 119.492 120.400 -0.199 0.000 2.378 78 D HA -0.095 4.527 4.640 -0.030 0.000 0.222 78 D C 1.334 177.602 176.300 -0.052 0.000 0.980 78 D CA 0.814 54.754 54.000 -0.100 0.000 0.907 78 D CB -0.163 40.584 40.800 -0.089 0.000 0.899 78 D HN 0.404 nan 8.370 nan 0.000 0.527 79 E N -0.087 120.093 120.200 -0.034 0.000 2.476 79 E HA 0.069 4.401 4.350 -0.030 0.000 0.199 79 E C 0.219 176.835 176.600 0.027 0.000 1.021 79 E CA -0.109 56.297 56.400 0.009 0.000 0.907 79 E CB 1.213 30.939 29.700 0.043 0.000 0.974 79 E HN -0.032 nan 8.360 nan 0.000 0.489 80 V N 1.996 121.928 119.914 0.031 0.000 2.521 80 V HA 0.021 4.123 4.120 -0.030 0.000 0.286 80 V C 1.157 177.253 176.094 0.004 0.000 1.034 80 V CA 0.687 63.015 62.300 0.047 0.000 1.045 80 V CB 0.947 32.819 31.823 0.082 0.000 0.974 80 V HN 0.203 nan 8.190 nan 0.000 0.480 81 R N 3.066 123.558 120.500 -0.013 0.000 2.225 81 R HA 0.346 4.668 4.340 -0.030 0.000 0.194 81 R C -0.478 175.794 176.300 -0.046 0.000 0.949 81 R CA 0.226 56.312 56.100 -0.022 0.000 1.088 81 R CB 1.016 31.292 30.300 -0.039 0.000 1.106 81 R HN 0.524 nan 8.270 nan 0.000 0.566 82 V N 1.380 121.256 119.914 -0.062 0.000 2.789 82 V HA 0.368 4.470 4.120 -0.030 0.000 0.311 82 V C -0.783 175.223 176.094 -0.146 0.000 1.073 82 V CA -0.865 61.382 62.300 -0.089 0.000 0.921 82 V CB 2.663 34.520 31.823 0.057 0.000 1.009 82 V HN -0.202 nan 8.190 nan 0.000 0.426 83 V N 5.504 125.227 119.914 -0.318 0.000 2.378 83 V HA 0.544 4.646 4.120 -0.030 0.000 0.288 83 V C -0.404 175.558 176.094 -0.221 0.000 1.016 83 V CA -0.337 61.782 62.300 -0.303 0.000 0.840 83 V CB 1.607 33.106 31.823 -0.540 0.000 0.994 83 V HN 0.669 nan 8.190 nan 0.000 0.431 84 I N 5.709 126.200 120.570 -0.131 0.000 2.378 84 I HA 0.467 4.619 4.170 -0.030 0.000 0.291 84 I C -0.690 175.375 176.117 -0.087 0.000 0.992 84 I CA -0.571 60.606 61.300 -0.205 0.000 1.154 84 I CB 1.789 39.697 38.000 -0.153 0.000 1.315 84 I HN 0.328 nan 8.210 nan 0.000 0.448 85 I N 4.916 125.428 120.570 -0.096 0.000 2.359 85 I HA 0.512 4.664 4.170 -0.030 0.000 0.294 85 I C 0.713 176.864 176.117 0.056 0.000 0.987 85 I CA -0.008 61.281 61.300 -0.019 0.000 1.225 85 I CB 1.244 39.245 38.000 0.003 0.000 1.366 85 I HN 0.642 nan 8.210 nan 0.000 0.466 86 G N 4.334 113.101 108.800 -0.055 0.000 3.013 86 G HA2 0.531 4.472 3.960 -0.030 0.000 0.278 86 G HA3 0.531 4.472 3.960 -0.030 0.000 0.278 86 G C -0.148 174.690 174.900 -0.103 0.000 1.353 86 G CA -0.019 44.955 45.100 -0.210 0.000 1.043 86 G HN 0.457 nan 8.290 nan 0.000 0.523 87 Q N -0.721 118.944 119.800 -0.225 0.000 2.141 87 Q HA 0.233 4.555 4.340 -0.030 0.000 0.207 87 Q C 0.122 175.974 176.000 -0.246 0.000 0.996 87 Q CA 0.758 56.387 55.803 -0.291 0.000 0.850 87 Q CB 0.232 28.710 28.738 -0.432 0.000 0.952 87 Q HN 0.718 nan 8.270 nan 0.000 0.512 88 D N -0.795 119.444 120.400 -0.269 0.000 2.523 88 D HA 0.416 5.038 4.640 -0.030 0.000 0.236 88 D C -2.631 173.488 176.300 -0.301 0.000 1.094 88 D CA -2.039 51.824 54.000 -0.230 0.000 0.942 88 D CB 0.971 41.689 40.800 -0.138 0.000 1.447 88 D HN -0.154 nan 8.370 nan 0.000 0.479 89 P HA 0.114 nan 4.420 nan 0.000 0.269 89 P C -0.564 176.597 177.300 -0.232 0.000 1.215 89 P CA -0.059 62.870 63.100 -0.284 0.000 0.780 89 P CB 0.066 31.659 31.700 -0.177 0.000 0.898 90 Y N 1.359 121.595 120.300 -0.106 0.000 2.702 90 Y HA -0.060 4.471 4.550 -0.032 0.000 0.336 90 Y C 2.149 177.955 175.900 -0.157 0.000 1.235 90 Y CA 0.765 58.776 58.100 -0.148 0.000 1.492 90 Y CB -0.148 38.244 38.460 -0.113 0.000 1.308 90 Y HN 0.519 nan 8.280 nan 0.000 0.589 91 H N 1.020 120.047 119.070 -0.072 0.000 2.517 91 H HA 0.209 4.772 4.556 0.012 0.000 0.282 91 H C -0.590 174.567 175.328 -0.284 0.000 1.023 91 H CA -0.109 55.816 56.048 -0.205 0.000 1.169 91 H CB -0.091 29.521 29.762 -0.250 0.000 1.454 91 H HN 0.528 nan 8.280 nan 0.000 0.556 92 H N 2.455 121.495 119.070 -0.051 0.000 2.469 92 H HA 0.287 4.829 4.556 -0.023 0.000 0.342 92 H C -2.217 173.112 175.328 0.002 0.000 1.115 92 H CA -2.440 53.593 56.048 -0.025 0.000 1.204 92 H CB 1.983 31.692 29.762 -0.089 0.000 1.492 92 H HN 0.242 nan 8.280 nan 0.000 0.499 93 P HA -0.019 nan 4.420 nan 0.000 0.265 93 P C 0.930 178.269 177.300 0.065 0.000 1.187 93 P CA 0.973 64.125 63.100 0.087 0.000 0.766 93 P CB 0.646 32.389 31.700 0.071 0.000 0.820 94 G N 2.273 111.106 108.800 0.055 0.000 2.225 94 G HA2 -0.288 3.654 3.960 -0.030 0.000 0.254 94 G HA3 -0.288 3.654 3.960 -0.030 0.000 0.254 94 G C 0.899 175.818 174.900 0.033 0.000 0.988 94 G CA 0.439 45.560 45.100 0.035 0.000 0.625 94 G HN 0.560 nan 8.290 nan 0.000 0.527 95 Q N 0.156 119.985 119.800 0.048 0.000 2.042 95 Q HA 0.523 4.845 4.340 -0.030 0.000 0.194 95 Q C 1.853 177.966 176.000 0.189 0.000 0.978 95 Q CA 0.661 56.481 55.803 0.027 0.000 0.828 95 Q CB 0.032 28.716 28.738 -0.090 0.000 0.901 95 Q HN 0.876 nan 8.270 nan 0.000 0.461 96 A N 1.647 124.618 122.820 0.253 0.000 2.445 96 A HA 0.142 4.444 4.320 -0.030 0.000 0.242 96 A C -0.100 177.622 177.584 0.229 0.000 1.075 96 A CA 0.277 52.463 52.037 0.249 0.000 0.777 96 A CB -0.211 18.866 19.000 0.127 0.000 1.013 96 A HN 0.672 nan 8.150 nan 0.000 0.493 97 H N -1.090 118.037 119.070 0.095 0.000 3.109 97 H HA 0.479 5.017 4.556 -0.030 0.000 0.248 97 H C 0.627 176.014 175.328 0.098 0.000 1.177 97 H CA 0.311 56.413 56.048 0.089 0.000 0.977 97 H CB -0.063 29.762 29.762 0.106 0.000 2.165 97 H HN 1.505 nan 8.280 nan 0.000 0.693 98 G N 0.497 109.219 108.800 -0.129 0.000 2.201 98 G HA2 -0.203 3.739 3.960 -0.030 0.000 0.212 98 G HA3 -0.203 3.739 3.960 -0.030 0.000 0.212 98 G C -0.262 174.608 174.900 -0.051 0.000 0.994 98 G CA 0.024 45.078 45.100 -0.076 0.000 0.644 98 G HN 0.312 nan 8.290 nan 0.000 0.508 99 L N 0.950 122.033 121.223 -0.233 0.000 2.334 99 L HA 0.813 5.135 4.340 -0.030 0.000 0.273 99 L C 0.891 177.660 176.870 -0.169 0.000 1.013 99 L CA -0.764 53.991 54.840 -0.143 0.000 0.816 99 L CB 1.889 43.865 42.059 -0.138 0.000 1.278 99 L HN 0.259 nan 8.230 nan 0.000 0.431 100 A N 1.672 124.412 122.820 -0.133 0.000 2.462 100 A HA 0.448 4.750 4.320 -0.030 0.000 0.243 100 A C 0.415 177.986 177.584 -0.022 0.000 1.076 100 A CA 0.150 52.039 52.037 -0.245 0.000 0.773 100 A CB -0.318 18.530 19.000 -0.252 0.000 1.010 100 A HN 0.801 nan 8.150 nan 0.000 0.493 101 F N 0.405 120.328 119.950 -0.047 0.000 2.597 101 F HA -0.260 4.252 4.527 -0.025 0.000 0.617 101 F C 1.460 177.412 175.800 0.253 0.000 0.497 101 F CA 1.686 59.749 58.000 0.106 0.000 0.788 101 F CB -1.682 37.419 39.000 0.170 0.000 1.646 101 F HN 0.636 nan 8.300 nan 0.000 0.258 102 S N 0.893 116.789 115.700 0.328 0.000 2.562 102 S HA 0.499 4.951 4.470 -0.030 0.000 0.281 102 S C -0.148 174.682 174.600 0.384 0.000 1.333 102 S CA -0.020 58.352 58.200 0.287 0.000 1.052 102 S CB 0.727 64.063 63.200 0.227 0.000 0.884 102 S HN 0.730 nan 8.310 nan 0.000 0.506 103 V N 3.514 123.597 119.914 0.282 0.000 2.960 103 V HA 0.677 4.779 4.120 -0.030 0.000 0.315 103 V C -0.104 176.050 176.094 0.099 0.000 1.087 103 V CA -1.457 60.962 62.300 0.199 0.000 0.982 103 V CB 1.362 33.153 31.823 -0.053 0.000 1.039 103 V HN 0.933 nan 8.190 nan 0.000 0.437 104 R N 1.929 122.437 120.500 0.013 0.000 2.640 104 R HA 0.310 4.632 4.340 -0.030 0.000 0.270 104 R C 1.644 177.886 176.300 -0.096 0.000 1.024 104 R CA 0.285 56.300 56.100 -0.141 0.000 1.085 104 R CB 0.383 30.625 30.300 -0.098 0.000 0.963 104 R HN 1.061 nan 8.270 nan 0.000 0.426 105 A N 3.150 125.921 122.820 -0.082 0.000 1.985 105 A HA -0.253 4.049 4.320 -0.030 0.000 0.223 105 A C 1.152 178.635 177.584 -0.169 0.000 1.189 105 A CA 1.817 53.842 52.037 -0.019 0.000 0.658 105 A CB -0.285 18.769 19.000 0.091 0.000 0.820 105 A HN 0.711 nan 8.150 nan 0.000 0.464 106 N N -0.566 118.049 118.700 -0.142 0.000 2.320 106 N HA 0.250 4.972 4.740 -0.030 0.000 0.237 106 N C -0.953 174.461 175.510 -0.159 0.000 1.129 106 N CA 0.135 53.076 53.050 -0.181 0.000 0.854 106 N CB 0.800 39.222 38.487 -0.108 0.000 1.083 106 N HN 0.189 nan 8.380 nan 0.000 0.504 107 V N 2.097 121.915 119.914 -0.159 0.000 2.384 107 V HA 0.363 4.465 4.120 -0.030 0.000 0.287 107 V C -2.149 173.849 176.094 -0.161 0.000 1.020 107 V CA -1.886 60.328 62.300 -0.142 0.000 0.850 107 V CB 1.867 33.613 31.823 -0.128 0.000 0.987 107 V HN -0.043 nan 8.190 nan 0.000 0.436 108 P HA 0.212 nan 4.420 nan 0.000 0.267 108 P C -2.608 174.616 177.300 -0.127 0.000 1.205 108 P CA -1.085 61.936 63.100 -0.132 0.000 0.765 108 P CB -0.108 31.527 31.700 -0.108 0.000 0.828 109 P HA 0.067 nan 4.420 nan 0.000 0.258 109 P C -2.227 175.031 177.300 -0.070 0.000 1.187 109 P CA -0.465 62.587 63.100 -0.079 0.000 0.767 109 P CB -0.623 31.048 31.700 -0.048 0.000 0.770 110 P HA 0.038 nan 4.420 nan 0.000 0.272 110 P C -1.743 175.572 177.300 0.025 0.000 1.254 110 P CA -1.055 62.014 63.100 -0.051 0.000 0.795 110 P CB -0.528 31.111 31.700 -0.101 0.000 1.022 111 P HA -0.196 nan 4.420 nan 0.000 0.215 111 P C 1.487 178.824 177.300 0.062 0.000 1.163 111 P CA 1.970 65.103 63.100 0.055 0.000 0.894 111 P CB -0.279 31.462 31.700 0.068 0.000 0.791 112 S N -0.779 114.989 115.700 0.113 0.000 2.370 112 S HA -0.157 4.295 4.470 -0.030 0.000 0.226 112 S C 1.800 176.396 174.600 -0.007 0.000 1.033 112 S CA 1.114 59.356 58.200 0.070 0.000 1.011 112 S CB -1.178 62.149 63.200 0.212 0.000 0.852 112 S HN 0.058 nan 8.310 nan 0.000 0.457 113 L N 2.067 123.354 121.223 0.107 0.000 2.083 113 L HA -0.017 4.305 4.340 -0.030 0.000 0.209 113 L C 2.132 178.993 176.870 -0.015 0.000 1.083 113 L CA 1.600 56.478 54.840 0.064 0.000 0.752 113 L CB -0.443 41.712 42.059 0.160 0.000 0.899 113 L HN 0.119 nan 8.230 nan 0.000 0.433 114 R N -0.333 120.165 120.500 -0.005 0.000 2.083 114 R HA -0.168 4.154 4.340 -0.030 0.000 0.237 114 R C 2.153 178.443 176.300 -0.017 0.000 1.137 114 R CA 1.913 58.005 56.100 -0.014 0.000 0.951 114 R CB -0.733 29.565 30.300 -0.004 0.000 0.851 114 R HN 0.587 nan 8.270 nan 0.000 0.434 115 N N 0.049 118.734 118.700 -0.026 0.000 2.166 115 N HA -0.145 4.576 4.740 -0.030 0.000 0.186 115 N C 1.783 177.321 175.510 0.047 0.000 1.019 115 N CA 1.153 54.207 53.050 0.006 0.000 0.856 115 N CB 0.053 38.523 38.487 -0.028 0.000 0.993 115 N HN 0.012 nan 8.380 nan 0.000 0.426 116 V N 1.833 121.680 119.914 -0.111 0.000 2.261 116 V HA -0.211 3.891 4.120 -0.030 0.000 0.246 116 V C 2.251 178.345 176.094 -0.001 0.000 1.047 116 V CA 1.443 63.709 62.300 -0.056 0.000 1.015 116 V CB -0.526 31.191 31.823 -0.175 0.000 0.642 116 V HN 0.286 nan 8.190 nan 0.000 0.446 117 L N 0.111 121.311 121.223 -0.038 0.000 2.131 117 L HA -0.147 4.175 4.340 -0.030 0.000 0.210 117 L C 2.697 179.546 176.870 -0.035 0.000 1.092 117 L CA 1.419 56.230 54.840 -0.048 0.000 0.759 117 L CB -0.802 41.224 42.059 -0.054 0.000 0.903 117 L HN 0.364 nan 8.230 nan 0.000 0.435 118 A N 0.141 122.955 122.820 -0.010 0.000 1.902 118 A HA -0.147 4.155 4.320 -0.030 0.000 0.217 118 A C 2.564 180.140 177.584 -0.015 0.000 1.181 118 A CA 1.668 53.703 52.037 -0.003 0.000 0.623 118 A CB -0.678 18.329 19.000 0.013 0.000 0.818 118 A HN 0.381 nan 8.150 nan 0.000 0.443 119 A N -0.504 122.319 122.820 0.004 0.000 1.902 119 A HA -0.007 4.295 4.320 -0.030 0.000 0.217 119 A C 2.230 179.781 177.584 -0.056 0.000 1.181 119 A CA 1.793 53.823 52.037 -0.013 0.000 0.623 119 A CB -0.982 18.059 19.000 0.068 0.000 0.818 119 A HN 0.389 nan 8.150 nan 0.000 0.443 120 V N 0.205 119.955 119.914 -0.273 0.000 2.287 120 V HA -0.287 3.815 4.120 -0.030 0.000 0.248 120 V C 2.577 178.657 176.094 -0.023 0.000 1.053 120 V CA 2.544 64.619 62.300 -0.375 0.000 1.027 120 V CB -0.659 30.936 31.823 -0.379 0.000 0.646 120 V HN 0.647 nan 8.190 nan 0.000 0.447 121 K N 0.707 121.103 120.400 -0.008 0.000 2.097 121 K HA -0.160 4.142 4.320 -0.030 0.000 0.206 121 K C 1.874 178.490 176.600 0.026 0.000 1.049 121 K CA 1.611 57.919 56.287 0.035 0.000 0.933 121 K CB -0.325 32.186 32.500 0.017 0.000 0.717 121 K HN 0.476 nan 8.250 nan 0.000 0.442 122 N N -0.159 118.538 118.700 -0.006 0.000 2.188 122 N HA -0.142 4.579 4.740 -0.030 0.000 0.184 122 N C 1.746 177.228 175.510 -0.047 0.000 1.018 122 N CA 1.371 54.404 53.050 -0.029 0.000 0.858 122 N CB -0.665 37.790 38.487 -0.053 0.000 0.989 122 N HN 0.235 nan 8.380 nan 0.000 0.426 123 C N -0.479 118.800 119.300 -0.035 0.000 2.457 123 C HA -0.011 4.431 4.460 -0.030 0.000 0.278 123 C C 0.453 175.251 174.990 -0.320 0.000 1.309 123 C CA 0.238 59.176 59.018 -0.133 0.000 1.735 123 C CB -0.917 26.831 27.740 0.012 0.000 1.992 123 C HN 0.334 nan 8.230 nan 0.000 0.493 124 Y N -0.330 119.987 120.300 0.028 0.000 2.681 124 Y HA 0.299 4.831 4.550 -0.031 0.000 0.347 124 Y C -2.035 173.887 175.900 0.037 0.000 1.029 124 Y CA -1.666 56.467 58.100 0.055 0.000 1.279 124 Y CB 0.426 38.949 38.460 0.105 0.000 1.096 124 Y HN 0.138 nan 8.280 nan 0.000 0.580 125 P HA -0.152 nan 4.420 nan 0.000 0.226 125 P C 1.009 178.362 177.300 0.088 0.000 1.153 125 P CA 1.130 64.276 63.100 0.075 0.000 0.777 125 P CB 0.400 32.120 31.700 0.034 0.000 0.794 126 E N -0.206 120.065 120.200 0.119 0.000 2.463 126 E HA 0.185 4.516 4.350 -0.030 0.000 0.191 126 E C 0.040 176.702 176.600 0.105 0.000 1.083 126 E CA -0.412 56.048 56.400 0.100 0.000 0.872 126 E CB -0.401 29.361 29.700 0.103 0.000 0.966 126 E HN 0.067 nan 8.360 nan 0.000 0.491 127 A N 1.063 123.957 122.820 0.125 0.000 2.440 127 A HA 0.214 4.516 4.320 -0.030 0.000 0.251 127 A C -0.006 177.620 177.584 0.070 0.000 1.089 127 A CA -0.271 51.831 52.037 0.109 0.000 0.779 127 A CB 0.369 19.453 19.000 0.139 0.000 1.022 127 A HN 0.271 nan 8.150 nan 0.000 0.492 128 R N 2.896 123.430 120.500 0.056 0.000 3.235 128 R HA 0.149 4.471 4.340 -0.030 0.000 0.232 128 R C -0.790 175.527 176.300 0.027 0.000 1.475 128 R CA -0.378 55.742 56.100 0.033 0.000 1.405 128 R CB -0.016 30.296 30.300 0.020 0.000 1.266 128 R HN 0.610 nan 8.270 nan 0.000 0.650 129 M N 1.522 121.140 119.600 0.029 0.000 2.184 129 M HA 0.020 4.481 4.480 -0.030 0.000 0.351 129 M C 1.532 177.831 176.300 -0.003 0.000 1.395 129 M CA 0.002 55.312 55.300 0.016 0.000 1.117 129 M CB 0.888 33.500 32.600 0.021 0.000 1.708 129 M HN 0.300 nan 8.290 nan 0.000 0.468 130 S N 1.309 116.993 115.700 -0.028 0.000 2.527 130 S HA 0.162 4.613 4.470 -0.030 0.000 0.222 130 S C 1.428 176.053 174.600 0.042 0.000 0.985 130 S CA 0.491 58.657 58.200 -0.056 0.000 0.921 130 S CB -0.244 62.842 63.200 -0.191 0.000 0.772 130 S HN 1.060 nan 8.310 nan 0.000 0.529 131 G N 0.449 109.283 108.800 0.057 0.000 2.199 131 G HA2 -0.242 3.700 3.960 -0.030 0.000 0.254 131 G HA3 -0.242 3.700 3.960 -0.030 0.000 0.254 131 G C -0.003 174.976 174.900 0.132 0.000 0.982 131 G CA 0.387 45.538 45.100 0.084 0.000 0.632 131 G HN 0.662 nan 8.290 nan 0.000 0.529 132 H N -0.422 118.607 119.070 -0.068 0.000 2.509 132 H HA 0.556 5.094 4.556 -0.030 0.000 0.359 132 H C 1.483 176.749 175.328 -0.103 0.000 1.253 132 H CA 0.404 56.405 56.048 -0.079 0.000 1.373 132 H CB 1.305 31.019 29.762 -0.080 0.000 1.555 132 H HN 0.243 nan 8.280 nan 0.000 0.586 133 G N -0.400 108.403 108.800 0.005 0.000 3.324 133 G HA2 0.013 3.955 3.960 -0.030 0.000 0.251 133 G HA3 0.013 3.955 3.960 -0.030 0.000 0.251 133 G C -0.109 174.773 174.900 -0.031 0.000 1.072 133 G CA 0.031 45.107 45.100 -0.041 0.000 0.787 133 G HN 0.625 nan 8.290 nan 0.000 0.537 134 C N 1.542 120.831 119.300 -0.018 0.000 2.482 134 C HA 0.491 4.933 4.460 -0.030 0.000 0.378 134 C C 1.298 176.219 174.990 -0.114 0.000 1.284 134 C CA -0.552 58.456 59.018 -0.016 0.000 1.826 134 C CB -0.940 26.779 27.740 -0.034 0.000 2.473 134 C HN 0.369 nan 8.230 nan 0.000 0.562 135 L N 5.589 126.757 121.223 -0.091 0.000 2.848 135 L HA 0.205 4.527 4.340 -0.030 0.000 0.240 135 L C 2.054 178.854 176.870 -0.117 0.000 1.232 135 L CA 0.138 54.840 54.840 -0.230 0.000 1.031 135 L CB -0.649 41.302 42.059 -0.181 0.000 1.338 135 L HN 0.813 nan 8.230 nan 0.000 0.509 136 E N 1.609 121.718 120.200 -0.152 0.000 2.110 136 E HA -0.271 4.061 4.350 -0.030 0.000 0.193 136 E C 2.079 178.584 176.600 -0.158 0.000 0.988 136 E CA 1.229 57.437 56.400 -0.321 0.000 0.804 136 E CB 0.245 29.792 29.700 -0.254 0.000 0.745 136 E HN 0.492 nan 8.360 nan 0.000 0.458 137 K N -0.139 120.233 120.400 -0.047 0.000 2.063 137 K HA -0.186 4.116 4.320 -0.030 0.000 0.208 137 K C 1.840 178.550 176.600 0.183 0.000 1.048 137 K CA 1.689 58.008 56.287 0.054 0.000 0.928 137 K CB -0.238 32.294 32.500 0.053 0.000 0.713 137 K HN 0.176 nan 8.250 nan 0.000 0.442 138 W N 0.655 121.932 121.300 -0.038 0.000 2.355 138 W HA -0.023 4.618 4.660 -0.031 0.000 0.309 138 W C 2.551 179.062 176.519 -0.013 0.000 1.206 138 W CA 1.078 58.410 57.345 -0.021 0.000 1.284 138 W CB -1.194 28.308 29.460 0.071 0.000 1.145 138 W HN 0.277 nan 8.180 nan 0.000 0.502 139 A N 0.581 123.529 122.820 0.213 0.000 1.892 139 A HA -0.234 4.067 4.320 -0.030 0.000 0.218 139 A C 2.094 179.791 177.584 0.187 0.000 1.188 139 A CA 2.089 54.213 52.037 0.145 0.000 0.631 139 A CB -0.855 18.082 19.000 -0.104 0.000 0.822 139 A HN 0.329 nan 8.150 nan 0.000 0.447 140 R N -0.740 119.845 120.500 0.140 0.000 2.189 140 R HA -0.076 4.246 4.340 -0.030 0.000 0.223 140 R C 0.524 176.894 176.300 0.116 0.000 1.092 140 R CA 1.112 57.318 56.100 0.175 0.000 0.989 140 R CB -0.219 30.172 30.300 0.152 0.000 0.876 140 R HN 0.366 nan 8.270 nan 0.000 0.457 141 D N -0.597 119.849 120.400 0.077 0.000 2.319 141 D HA 0.081 4.703 4.640 -0.030 0.000 0.230 141 D C 0.810 177.097 176.300 -0.020 0.000 1.094 141 D CA 0.474 54.472 54.000 -0.003 0.000 0.856 141 D CB 0.560 41.312 40.800 -0.080 0.000 0.915 141 D HN 0.396 nan 8.370 nan 0.000 0.517 142 G N 0.037 108.871 108.800 0.057 0.000 2.136 142 G HA2 -0.262 3.680 3.960 -0.030 0.000 0.242 142 G HA3 -0.262 3.680 3.960 -0.030 0.000 0.242 142 G C 0.310 175.235 174.900 0.043 0.000 0.989 142 G CA 0.100 45.237 45.100 0.061 0.000 0.682 142 G HN 0.260 nan 8.290 nan 0.000 0.522 143 V N 1.422 121.368 119.914 0.054 0.000 2.353 143 V HA 0.499 4.601 4.120 -0.030 0.000 0.264 143 V C 0.603 176.795 176.094 0.163 0.000 1.049 143 V CA -0.594 61.751 62.300 0.075 0.000 0.896 143 V CB 1.278 33.145 31.823 0.074 0.000 1.025 143 V HN 0.406 nan 8.190 nan 0.000 0.475 144 L N 7.384 128.682 121.223 0.124 0.000 2.325 144 L HA 0.400 4.722 4.340 -0.030 0.000 0.284 144 L C -0.205 176.707 176.870 0.071 0.000 1.089 144 L CA 0.412 55.335 54.840 0.138 0.000 0.836 144 L CB 0.493 42.634 42.059 0.137 0.000 1.184 144 L HN 0.516 nan 8.230 nan 0.000 0.444 145 L N 6.685 127.969 121.223 0.101 0.000 2.315 145 L HA 0.350 4.672 4.340 -0.030 0.000 0.278 145 L C -0.747 176.062 176.870 -0.102 0.000 1.088 145 L CA -0.263 54.625 54.840 0.081 0.000 0.899 145 L CB 0.756 42.932 42.059 0.195 0.000 1.277 145 L HN 0.437 nan 8.230 nan 0.000 0.431 146 L N 3.588 124.694 121.223 -0.195 0.000 2.305 146 L HA 0.495 4.817 4.340 -0.030 0.000 0.284 146 L C -0.155 176.536 176.870 -0.297 0.000 1.013 146 L CA -0.211 54.392 54.840 -0.396 0.000 0.819 146 L CB 1.267 43.029 42.059 -0.494 0.000 1.227 146 L HN 0.385 nan 8.230 nan 0.000 0.417 147 N N 1.300 119.792 118.700 -0.346 0.000 2.530 147 N HA 0.231 4.953 4.740 -0.030 0.000 0.277 147 N C 1.042 176.432 175.510 -0.199 0.000 1.168 147 N CA 0.409 53.297 53.050 -0.271 0.000 0.979 147 N CB 1.628 39.923 38.487 -0.319 0.000 1.141 147 N HN 0.724 nan 8.380 nan 0.000 0.459 148 T N -2.462 112.055 114.554 -0.062 0.000 2.985 148 T HA 0.005 4.337 4.350 -0.030 0.000 0.266 148 T C 0.713 175.452 174.700 0.064 0.000 1.076 148 T CA 0.810 62.931 62.100 0.037 0.000 1.135 148 T CB -0.052 68.915 68.868 0.165 0.000 0.890 148 T HN 0.310 nan 8.240 nan 0.000 0.480 149 T N 1.988 116.535 114.554 -0.012 0.000 2.779 149 T HA 0.564 4.896 4.350 -0.030 0.000 0.280 149 T C 0.716 175.239 174.700 -0.296 0.000 0.987 149 T CA -0.622 61.490 62.100 0.021 0.000 0.966 149 T CB 1.520 70.443 68.868 0.092 0.000 0.933 149 T HN 0.145 nan 8.240 nan 0.000 0.442 150 L N 2.540 123.273 121.223 -0.817 0.000 2.567 150 L HA 0.209 4.531 4.340 -0.030 0.000 0.225 150 L C 1.188 177.644 176.870 -0.690 0.000 1.119 150 L CA 0.132 54.347 54.840 -1.042 0.000 0.871 150 L CB -0.143 40.858 42.059 -1.763 0.000 1.036 150 L HN 0.703 nan 8.230 nan 0.000 0.459 151 T N -3.360 111.011 114.554 -0.304 0.000 2.864 151 T HA 0.648 4.979 4.350 -0.030 0.000 0.299 151 T C -0.922 173.793 174.700 0.026 0.000 1.166 151 T CA -0.709 61.410 62.100 0.032 0.000 1.007 151 T CB 2.835 71.989 68.868 0.477 0.000 1.219 151 T HN -0.218 nan 8.240 nan 0.000 0.506 152 V N 0.432 120.242 119.914 -0.174 0.000 3.012 152 V HA 0.666 4.768 4.120 -0.030 0.000 0.307 152 V C -1.041 174.748 176.094 -0.508 0.000 1.166 152 V CA -1.072 60.996 62.300 -0.386 0.000 0.974 152 V CB 2.130 33.859 31.823 -0.155 0.000 1.040 152 V HN 1.234 nan 8.190 nan 0.000 0.428 153 K N 5.045 125.092 120.400 -0.588 0.000 2.298 153 K HA 0.366 4.667 4.320 -0.030 0.000 0.280 153 K C 0.291 176.817 176.600 -0.123 0.000 1.032 153 K CA -0.490 55.635 56.287 -0.271 0.000 0.958 153 K CB 0.595 33.023 32.500 -0.121 0.000 0.978 153 K HN 0.785 nan 8.250 nan 0.000 0.472 154 R N 2.684 123.158 120.500 -0.044 0.000 2.485 154 R HA -0.141 4.181 4.340 -0.030 0.000 0.304 154 R C 0.690 176.999 176.300 0.015 0.000 0.934 154 R CA 1.749 57.856 56.100 0.012 0.000 1.102 154 R CB -0.406 29.918 30.300 0.040 0.000 0.906 154 R HN 1.052 nan 8.270 nan 0.000 0.407 155 G N 2.230 111.060 108.800 0.050 0.000 2.267 155 G HA2 -0.344 3.597 3.960 -0.030 0.000 0.257 155 G HA3 -0.344 3.597 3.960 -0.030 0.000 0.257 155 G C -0.045 174.700 174.900 -0.259 0.000 0.998 155 G CA 0.215 45.339 45.100 0.038 0.000 0.620 155 G HN 0.904 nan 8.290 nan 0.000 0.529 156 A N 0.464 123.116 122.820 -0.281 0.000 2.322 156 A HA 0.889 5.190 4.320 -0.030 0.000 0.327 156 A C 0.601 177.947 177.584 -0.398 0.000 1.394 156 A CA 0.971 52.820 52.037 -0.312 0.000 0.921 156 A CB 0.502 19.415 19.000 -0.145 0.000 1.153 156 A HN 2.037 nan 8.150 nan 0.000 0.523 157 A N 2.134 124.618 122.820 -0.560 0.000 2.477 157 A HA 0.533 4.835 4.320 -0.030 0.000 0.246 157 A C 1.436 178.922 177.584 -0.162 0.000 1.078 157 A CA 0.635 52.467 52.037 -0.342 0.000 0.770 157 A CB -0.368 18.478 19.000 -0.258 0.000 1.011 157 A HN 2.646 nan 8.150 nan 0.000 0.494 158 A N 1.331 124.088 122.820 -0.104 0.000 3.172 158 A HA -0.211 4.091 4.320 -0.030 0.000 0.263 158 A C 1.839 179.421 177.584 -0.003 0.000 1.215 158 A CA 1.958 53.964 52.037 -0.053 0.000 1.065 158 A CB -2.591 16.375 19.000 -0.056 0.000 1.148 158 A HN 2.295 nan 8.150 nan 0.000 0.904 159 S N -1.279 114.413 115.700 -0.014 0.000 2.442 159 S HA -0.166 4.286 4.470 -0.030 0.000 0.236 159 S C 1.096 175.850 174.600 0.257 0.000 1.007 159 S CA 1.568 59.809 58.200 0.067 0.000 0.965 159 S CB -0.741 62.471 63.200 0.021 0.000 0.773 159 S HN 0.850 nan 8.310 nan 0.000 0.504 160 H N 0.143 119.247 119.070 0.056 0.000 2.542 160 H HA 0.362 4.892 4.556 -0.044 0.000 0.283 160 H C 1.059 176.462 175.328 0.125 0.000 1.059 160 H CA -0.020 56.096 56.048 0.113 0.000 1.162 160 H CB 0.393 30.278 29.762 0.205 0.000 1.539 160 H HN 0.387 nan 8.280 nan 0.000 0.543 161 S N 0.488 116.296 115.700 0.181 0.000 2.469 161 S HA -0.059 4.393 4.470 -0.030 0.000 0.238 161 S C 1.690 176.351 174.600 0.102 0.000 0.998 161 S CA 1.016 59.294 58.200 0.130 0.000 0.957 161 S CB 0.015 63.258 63.200 0.072 0.000 0.764 161 S HN 0.455 nan 8.310 nan 0.000 0.514 162 R N 0.473 121.015 120.500 0.071 0.000 2.543 162 R HA 0.343 4.665 4.340 -0.030 0.000 0.323 162 R C 1.531 177.827 176.300 -0.007 0.000 1.002 162 R CA -0.050 56.070 56.100 0.033 0.000 1.106 162 R CB 0.066 30.379 30.300 0.021 0.000 1.280 162 R HN 0.510 nan 8.270 nan 0.000 0.549 163 I N -4.045 116.507 120.570 -0.030 0.000 3.059 163 I HA 0.327 4.479 4.170 -0.030 0.000 0.270 163 I C 1.024 177.036 176.117 -0.175 0.000 1.238 163 I CA 0.993 62.219 61.300 -0.124 0.000 1.478 163 I CB 0.476 38.352 38.000 -0.205 0.000 1.097 163 I HN 0.170 nan 8.210 nan 0.000 0.455 164 G N 0.182 108.910 108.800 -0.120 0.000 2.227 164 G HA2 -0.230 3.712 3.960 -0.030 0.000 0.168 164 G HA3 -0.230 3.712 3.960 -0.030 0.000 0.168 164 G C 0.300 175.174 174.900 -0.044 0.000 1.006 164 G CA -0.022 45.021 45.100 -0.096 0.000 0.684 164 G HN 0.533 nan 8.290 nan 0.000 0.489 165 W N 1.950 123.287 121.300 0.061 0.000 2.363 165 W HA 0.004 4.639 4.660 -0.042 0.000 0.296 165 W C 2.493 179.092 176.519 0.134 0.000 1.212 165 W CA 1.377 58.766 57.345 0.073 0.000 1.260 165 W CB 0.035 29.503 29.460 0.014 0.000 1.131 165 W HN 0.456 nan 8.180 nan 0.000 0.530 166 D N 0.779 121.375 120.400 0.327 0.000 2.178 166 D HA -0.215 4.406 4.640 -0.030 0.000 0.201 166 D C 1.704 178.115 176.300 0.185 0.000 0.980 166 D CA 1.652 55.785 54.000 0.223 0.000 0.842 166 D CB -0.955 39.945 40.800 0.165 0.000 0.948 166 D HN 0.287 nan 8.370 nan 0.000 0.472 167 R N -0.403 120.205 120.500 0.180 0.000 2.066 167 R HA -0.013 4.308 4.340 -0.030 0.000 0.232 167 R C 2.364 178.781 176.300 0.194 0.000 1.131 167 R CA 1.094 57.280 56.100 0.143 0.000 0.955 167 R CB -1.299 29.071 30.300 0.117 0.000 0.851 167 R HN 0.200 nan 8.270 nan 0.000 0.432 168 F N 1.884 121.911 119.950 0.130 0.000 2.075 168 F HA -0.156 4.354 4.527 -0.030 0.000 0.297 168 F C 2.082 178.006 175.800 0.206 0.000 1.113 168 F CA 1.468 59.576 58.000 0.179 0.000 1.218 168 F CB -0.196 38.956 39.000 0.253 0.000 0.984 168 F HN -0.199 nan 8.300 nan 0.000 0.472 169 V N 0.444 120.602 119.914 0.407 0.000 2.295 169 V HA -0.263 3.839 4.120 -0.030 0.000 0.246 169 V C 2.745 178.871 176.094 0.053 0.000 1.049 169 V CA 2.019 64.438 62.300 0.199 0.000 1.024 169 V CB -1.642 30.267 31.823 0.143 0.000 0.648 169 V HN 0.575 nan 8.190 nan 0.000 0.447 170 G N -0.099 108.738 108.800 0.062 0.000 2.442 170 G HA2 -0.182 3.760 3.960 -0.030 0.000 0.219 170 G HA3 -0.182 3.760 3.960 -0.030 0.000 0.219 170 G C 1.619 176.519 174.900 0.000 0.000 1.141 170 G CA 0.981 46.094 45.100 0.021 0.000 0.763 170 G HN 0.597 nan 8.290 nan 0.000 0.554 171 G N 0.287 109.075 108.800 -0.021 0.000 2.418 171 G HA2 -0.130 3.812 3.960 -0.030 0.000 0.217 171 G HA3 -0.130 3.812 3.960 -0.030 0.000 0.217 171 G C 1.744 176.610 174.900 -0.056 0.000 1.158 171 G CA 1.193 46.259 45.100 -0.057 0.000 0.771 171 G HN 0.334 nan 8.290 nan 0.000 0.545 172 V N 1.132 121.004 119.914 -0.071 0.000 2.453 172 V HA -0.052 4.049 4.120 -0.030 0.000 0.247 172 V C 2.699 178.857 176.094 0.107 0.000 1.048 172 V CA 0.812 63.134 62.300 0.036 0.000 1.049 172 V CB -0.215 31.672 31.823 0.107 0.000 0.672 172 V HN 0.273 nan 8.190 nan 0.000 0.457 173 I N 0.027 120.639 120.570 0.069 0.000 2.315 173 I HA -0.170 3.982 4.170 -0.030 0.000 0.248 173 I C 2.639 178.804 176.117 0.080 0.000 1.117 173 I CA 1.455 62.811 61.300 0.095 0.000 1.404 173 I CB -0.842 37.206 38.000 0.079 0.000 1.071 173 I HN 0.331 nan 8.210 nan 0.000 0.419 174 R N 1.052 121.574 120.500 0.035 0.000 2.081 174 R HA -0.164 4.158 4.340 -0.030 0.000 0.235 174 R C 2.341 178.664 176.300 0.038 0.000 1.131 174 R CA 1.380 57.491 56.100 0.018 0.000 0.960 174 R CB -0.081 30.219 30.300 -0.001 0.000 0.856 174 R HN 0.290 nan 8.270 nan 0.000 0.436 175 R N 0.165 120.691 120.500 0.042 0.000 2.115 175 R HA -0.111 4.210 4.340 -0.030 0.000 0.230 175 R C 2.332 178.669 176.300 0.061 0.000 1.111 175 R CA 0.984 57.110 56.100 0.043 0.000 0.976 175 R CB -0.298 30.022 30.300 0.034 0.000 0.870 175 R HN 0.216 nan 8.270 nan 0.000 0.445 176 L N 0.586 121.866 121.223 0.094 0.000 2.044 176 L HA -0.002 4.320 4.340 -0.030 0.000 0.205 176 L C 2.285 179.211 176.870 0.094 0.000 1.075 176 L CA 1.825 56.721 54.840 0.094 0.000 0.747 176 L CB -0.527 41.625 42.059 0.155 0.000 0.903 176 L HN 0.061 nan 8.230 nan 0.000 0.435 177 A N -0.311 122.575 122.820 0.109 0.000 1.940 177 A HA -0.125 4.177 4.320 -0.030 0.000 0.219 177 A C 2.406 180.120 177.584 0.217 0.000 1.176 177 A CA 1.799 53.906 52.037 0.117 0.000 0.631 177 A CB -1.139 17.857 19.000 -0.006 0.000 0.814 177 A HN 0.604 nan 8.150 nan 0.000 0.446 178 A N -0.537 122.365 122.820 0.136 0.000 1.968 178 A HA -0.086 4.216 4.320 -0.030 0.000 0.217 178 A C 2.220 179.857 177.584 0.088 0.000 1.169 178 A CA 1.426 53.531 52.037 0.113 0.000 0.638 178 A CB -0.437 18.602 19.000 0.065 0.000 0.812 178 A HN 0.544 nan 8.150 nan 0.000 0.446 179 R N 0.172 120.714 120.500 0.069 0.000 2.115 179 R HA -0.077 4.245 4.340 -0.030 0.000 0.230 179 R C -0.175 176.155 176.300 0.050 0.000 1.111 179 R CA 1.105 57.227 56.100 0.036 0.000 0.976 179 R CB 0.025 30.330 30.300 0.007 0.000 0.870 179 R HN 0.575 nan 8.270 nan 0.000 0.445 180 R N 0.713 121.274 120.500 0.101 0.000 2.569 180 R HA 0.382 4.704 4.340 -0.030 0.000 0.293 180 R C -2.929 173.501 176.300 0.217 0.000 1.186 180 R CA -1.876 54.290 56.100 0.111 0.000 0.956 180 R CB 1.740 32.081 30.300 0.069 0.000 1.196 180 R HN -0.011 nan 8.270 nan 0.000 0.444 181 P HA 0.100 nan 4.420 nan 0.000 0.274 181 P C 0.543 177.889 177.300 0.077 0.000 1.246 181 P CA 0.565 63.662 63.100 -0.006 0.000 0.795 181 P CB 0.891 32.541 31.700 -0.083 0.000 1.006 182 G N -0.129 108.706 108.800 0.058 0.000 2.137 182 G HA2 -0.197 3.745 3.960 -0.030 0.000 0.237 182 G HA3 -0.197 3.745 3.960 -0.030 0.000 0.237 182 G C -0.031 175.122 174.900 0.422 0.000 1.002 182 G CA -0.226 45.051 45.100 0.296 0.000 0.702 182 G HN 0.434 nan 8.290 nan 0.000 0.515 183 L N -0.202 121.322 121.223 0.502 0.000 2.439 183 L HA 0.562 4.884 4.340 -0.030 0.000 0.261 183 L C 0.833 177.751 176.870 0.080 0.000 1.153 183 L CA -0.838 54.126 54.840 0.207 0.000 0.808 183 L CB 1.339 43.386 42.059 -0.020 0.000 1.126 183 L HN -0.040 nan 8.230 nan 0.000 0.460 184 V N 1.988 121.833 119.914 -0.115 0.000 2.435 184 V HA 0.369 4.471 4.120 -0.030 0.000 0.290 184 V C -0.524 175.381 176.094 -0.315 0.000 1.030 184 V CA -0.359 61.847 62.300 -0.157 0.000 0.881 184 V CB 1.469 33.245 31.823 -0.078 0.000 0.983 184 V HN 0.334 nan 8.190 nan 0.000 0.445 185 F N 4.302 124.162 119.950 -0.149 0.000 2.495 185 F HA 0.637 5.145 4.527 -0.032 0.000 0.327 185 F C 0.262 175.937 175.800 -0.207 0.000 1.103 185 F CA -0.586 57.318 58.000 -0.161 0.000 0.949 185 F CB 1.956 40.864 39.000 -0.153 0.000 1.142 185 F HN 0.237 nan 8.300 nan 0.000 0.457 186 M N 5.542 125.068 119.600 -0.123 0.000 2.006 186 M HA 0.377 4.839 4.480 -0.030 0.000 0.314 186 M C -1.395 174.642 176.300 -0.439 0.000 0.926 186 M CA -0.239 54.889 55.300 -0.287 0.000 0.906 186 M CB 0.987 33.341 32.600 -0.411 0.000 1.422 186 M HN 0.372 nan 8.290 nan 0.000 0.397 187 L N 3.837 124.985 121.223 -0.124 0.000 2.272 187 L HA 0.389 4.710 4.340 -0.030 0.000 0.284 187 L C -1.149 175.874 176.870 0.255 0.000 1.045 187 L CA -0.503 54.336 54.840 -0.002 0.000 0.842 187 L CB 0.400 42.489 42.059 0.050 0.000 1.224 187 L HN 0.575 nan 8.230 nan 0.000 0.430 188 W N 3.675 125.132 121.300 0.261 0.000 2.278 188 W HA 0.641 5.281 4.660 -0.034 0.000 0.317 188 W C 0.712 177.384 176.519 0.256 0.000 1.030 188 W CA -0.838 56.672 57.345 0.275 0.000 1.334 188 W CB 0.983 30.563 29.460 0.200 0.000 1.215 188 W HN 0.671 nan 8.180 nan 0.000 0.405 189 G N 1.302 110.372 108.800 0.451 0.000 2.662 189 G HA2 -0.225 3.716 3.960 -0.030 0.000 0.686 189 G HA3 -0.225 3.716 3.960 -0.030 0.000 0.686 189 G C 0.614 175.673 174.900 0.265 0.000 1.271 189 G CA -0.393 44.935 45.100 0.380 0.000 0.816 189 G HN 0.320 nan 8.290 nan 0.000 0.608 190 T N 0.367 115.041 114.554 0.201 0.000 2.665 190 T HA -0.230 4.102 4.350 -0.030 0.000 0.268 190 T C 1.935 176.715 174.700 0.133 0.000 1.035 190 T CA 2.235 64.415 62.100 0.134 0.000 1.151 190 T CB -0.368 68.560 68.868 0.100 0.000 0.862 190 T HN 0.764 nan 8.240 nan 0.000 0.438 191 H N 1.447 120.571 119.070 0.089 0.000 2.293 191 H HA -0.011 4.530 4.556 -0.024 0.000 0.300 191 H C 2.397 177.766 175.328 0.068 0.000 1.082 191 H CA 1.847 57.935 56.048 0.067 0.000 1.308 191 H CB -0.529 29.267 29.762 0.056 0.000 1.375 191 H HN 0.337 nan 8.280 nan 0.000 0.495 192 A N 1.071 123.932 122.820 0.069 0.000 1.908 192 A HA -0.214 4.088 4.320 -0.030 0.000 0.218 192 A C 2.477 180.028 177.584 -0.055 0.000 1.181 192 A CA 1.885 53.923 52.037 0.001 0.000 0.627 192 A CB -0.690 18.407 19.000 0.162 0.000 0.818 192 A HN 0.645 nan 8.150 nan 0.000 0.445 193 Q N -0.767 119.039 119.800 0.011 0.000 2.224 193 Q HA -0.104 4.218 4.340 -0.030 0.000 0.203 193 Q C 1.284 177.253 176.000 -0.051 0.000 0.970 193 Q CA 1.232 57.033 55.803 -0.003 0.000 0.865 193 Q CB -0.080 28.687 28.738 0.048 0.000 0.922 193 Q HN 0.621 nan 8.270 nan 0.000 0.445 194 N N -0.290 118.362 118.700 -0.079 0.000 2.405 194 N HA 0.044 4.766 4.740 -0.030 0.000 0.175 194 N C 1.140 176.573 175.510 -0.129 0.000 1.051 194 N CA 0.836 53.835 53.050 -0.086 0.000 0.899 194 N CB 0.153 38.605 38.487 -0.059 0.000 1.000 194 N HN 0.175 nan 8.380 nan 0.000 0.451 195 A N 0.236 122.930 122.820 -0.210 0.000 1.935 195 A HA 0.159 4.461 4.320 -0.030 0.000 0.214 195 A C 0.536 178.039 177.584 -0.135 0.000 1.178 195 A CA 0.737 52.652 52.037 -0.202 0.000 0.640 195 A CB 0.251 19.048 19.000 -0.339 0.000 0.825 195 A HN 0.050 nan 8.150 nan 0.000 0.447 196 I N 0.192 120.679 120.570 -0.139 0.000 2.447 196 I HA 0.361 4.513 4.170 -0.030 0.000 0.287 196 I C -0.668 175.332 176.117 -0.195 0.000 1.023 196 I CA -0.211 60.996 61.300 -0.155 0.000 1.083 196 I CB 1.419 39.338 38.000 -0.134 0.000 1.245 196 I HN 0.199 nan 8.210 nan 0.000 0.434 197 R N 5.648 126.023 120.500 -0.207 0.000 2.494 197 R HA 0.456 4.778 4.340 -0.030 0.000 0.284 197 R C -2.395 173.753 176.300 -0.254 0.000 1.525 197 R CA -1.386 54.593 56.100 -0.201 0.000 1.460 197 R CB 0.878 31.105 30.300 -0.122 0.000 1.134 197 R HN 0.355 nan 8.270 nan 0.000 0.592 198 P HA 0.025 nan 4.420 nan 0.000 0.274 198 P C -0.548 176.647 177.300 -0.175 0.000 1.231 198 P CA -0.517 62.309 63.100 -0.456 0.000 0.790 198 P CB 0.656 31.702 31.700 -1.091 0.000 0.951 199 D N 2.496 122.891 120.400 -0.008 0.000 2.363 199 D HA -0.006 4.616 4.640 -0.030 0.000 0.263 199 D C -1.323 175.006 176.300 0.049 0.000 1.258 199 D CA -1.529 52.491 54.000 0.034 0.000 0.907 199 D CB 0.643 41.481 40.800 0.064 0.000 1.107 199 D HN 0.189 nan 8.370 nan 0.000 0.495 200 P HA -0.035 nan 4.420 nan 0.000 0.233 200 P C 0.935 178.240 177.300 0.009 0.000 1.167 200 P CA 0.459 63.559 63.100 0.001 0.000 0.770 200 P CB 0.477 32.167 31.700 -0.017 0.000 0.837 201 R N -0.671 119.831 120.500 0.005 0.000 2.210 201 R HA 0.106 4.428 4.340 -0.030 0.000 0.203 201 R C 1.837 178.128 176.300 -0.015 0.000 1.010 201 R CA 0.481 56.582 56.100 0.002 0.000 1.008 201 R CB -0.010 30.289 30.300 -0.002 0.000 0.923 201 R HN 0.097 nan 8.270 nan 0.000 0.469 202 V N -0.813 119.066 119.914 -0.059 0.000 3.379 202 V HA 0.080 4.181 4.120 -0.030 0.000 0.249 202 V C 0.085 175.963 176.094 -0.360 0.000 1.184 202 V CA 0.722 62.900 62.300 -0.203 0.000 1.106 202 V CB 0.032 31.697 31.823 -0.264 0.000 0.826 202 V HN 0.197 nan 8.190 nan 0.000 0.465 203 H N -2.218 116.900 119.070 0.080 0.000 2.855 203 H HA 0.498 5.037 4.556 -0.029 0.000 0.363 203 H C -0.634 174.652 175.328 -0.069 0.000 1.185 203 H CA -0.557 55.548 56.048 0.095 0.000 1.174 203 H CB 1.558 31.453 29.762 0.222 0.000 1.857 203 H HN 0.120 nan 8.280 nan 0.000 0.565 204 C N 3.018 122.202 119.300 -0.194 0.000 2.256 204 C HA 0.462 4.904 4.460 -0.030 0.000 0.333 204 C C -0.425 174.477 174.990 -0.148 0.000 1.183 204 C CA -0.358 58.365 59.018 -0.491 0.000 1.692 204 C CB -1.955 25.008 27.740 -1.296 0.000 2.274 204 C HN 0.481 nan 8.230 nan 0.000 0.509 205 V N 8.685 128.551 119.914 -0.081 0.000 2.333 205 V HA 0.362 4.464 4.120 -0.030 0.000 0.274 205 V C 0.047 176.089 176.094 -0.087 0.000 1.028 205 V CA -0.170 62.110 62.300 -0.033 0.000 0.851 205 V CB 0.985 32.782 31.823 -0.043 0.000 1.000 205 V HN 0.717 nan 8.190 nan 0.000 0.456 206 L N 5.765 126.902 121.223 -0.142 0.000 2.287 206 L HA 0.587 4.909 4.340 -0.030 0.000 0.287 206 L C -0.016 176.837 176.870 -0.029 0.000 1.022 206 L CA -0.445 54.216 54.840 -0.298 0.000 0.814 206 L CB 1.368 42.939 42.059 -0.814 0.000 1.217 206 L HN 0.520 nan 8.230 nan 0.000 0.420 207 K N 3.202 123.725 120.400 0.204 0.000 2.207 207 K HA 0.720 5.022 4.320 -0.030 0.000 0.255 207 K C -1.329 175.645 176.600 0.623 0.000 0.941 207 K CA -0.518 55.996 56.287 0.379 0.000 0.825 207 K CB 2.404 35.017 32.500 0.188 0.000 1.119 207 K HN 0.231 nan 8.250 nan 0.000 0.430 208 F N -0.035 120.174 119.950 0.432 0.000 2.711 208 F HA 0.259 4.767 4.527 -0.031 0.000 0.313 208 F C -0.525 175.435 175.800 0.266 0.000 1.141 208 F CA -0.578 57.560 58.000 0.229 0.000 0.941 208 F CB 1.586 40.535 39.000 -0.085 0.000 1.349 208 F HN 0.601 nan 8.300 nan 0.000 0.464 209 S N 1.091 116.634 115.700 -0.261 0.000 2.600 209 S HA 0.193 4.645 4.470 -0.030 0.000 0.265 209 S C -0.043 174.769 174.600 0.352 0.000 1.325 209 S CA -0.527 57.691 58.200 0.031 0.000 1.002 209 S CB 0.452 63.569 63.200 -0.139 0.000 0.921 209 S HN 0.752 nan 8.310 nan 0.000 0.554 210 H N 2.890 122.099 119.070 0.233 0.000 3.064 210 H HA 0.047 4.587 4.556 -0.026 0.000 0.329 210 H C -1.366 174.012 175.328 0.083 0.000 1.020 210 H CA -0.814 55.361 56.048 0.212 0.000 1.402 210 H CB 0.850 30.707 29.762 0.158 0.000 1.379 210 H HN 0.482 nan 8.280 nan 0.000 0.594 211 P HA -0.117 nan 4.420 nan 0.000 0.225 211 P C 0.676 177.828 177.300 -0.247 0.000 1.148 211 P CA 0.435 62.980 63.100 -0.926 0.000 0.779 211 P CB 0.155 30.965 31.700 -1.484 0.000 0.780 212 S N 1.059 116.812 115.700 0.087 0.000 2.563 212 S HA 0.057 4.509 4.470 -0.030 0.000 0.284 212 S C -1.397 173.286 174.600 0.138 0.000 1.331 212 S CA -0.820 57.500 58.200 0.200 0.000 1.047 212 S CB 0.094 63.496 63.200 0.337 0.000 0.859 212 S HN -0.056 nan 8.310 nan 0.000 0.514 213 P HA 0.042 nan 4.420 nan 0.000 0.230 213 P C 0.733 178.083 177.300 0.083 0.000 1.158 213 P CA 0.772 63.923 63.100 0.085 0.000 0.769 213 P CB 0.032 31.770 31.700 0.064 0.000 0.807 214 L N -2.200 119.077 121.223 0.090 0.000 2.552 214 L HA 0.031 4.353 4.340 -0.030 0.000 0.227 214 L C 0.932 177.846 176.870 0.074 0.000 1.146 214 L CA 0.270 55.152 54.840 0.070 0.000 0.858 214 L CB -0.521 41.572 42.059 0.056 0.000 0.969 214 L HN -0.118 nan 8.230 nan 0.000 0.451 215 S N -0.242 115.521 115.700 0.105 0.000 2.585 215 S HA 0.077 4.529 4.470 -0.030 0.000 0.273 215 S C 1.211 175.854 174.600 0.071 0.000 1.339 215 S CA -0.448 57.813 58.200 0.102 0.000 1.028 215 S CB 1.443 64.735 63.200 0.153 0.000 0.906 215 S HN 0.166 nan 8.310 nan 0.000 0.528 216 K N 0.568 120.994 120.400 0.044 0.000 2.057 216 K HA -0.011 4.291 4.320 -0.030 0.000 0.206 216 K C 0.229 176.846 176.600 0.027 0.000 1.050 216 K CA 0.934 57.236 56.287 0.025 0.000 0.935 216 K CB -0.060 32.443 32.500 0.005 0.000 0.715 216 K HN 0.360 nan 8.250 nan 0.000 0.439 217 V N 3.195 123.121 119.914 0.020 0.000 2.465 217 V HA 0.144 4.246 4.120 -0.030 0.000 0.279 217 V C -2.391 173.772 176.094 0.116 0.000 1.045 217 V CA -1.960 60.361 62.300 0.036 0.000 0.938 217 V CB 1.049 32.843 31.823 -0.047 0.000 0.986 217 V HN 0.089 nan 8.190 nan 0.000 0.467 218 P HA 0.172 nan 4.420 nan 0.000 0.276 218 P C 0.290 177.689 177.300 0.166 0.000 1.243 218 P CA -0.195 62.978 63.100 0.123 0.000 0.768 218 P CB 0.374 32.113 31.700 0.065 0.000 0.856 219 F N 3.434 123.402 119.950 0.030 0.000 2.269 219 F HA -0.065 4.445 4.527 -0.027 0.000 0.301 219 F C 2.168 177.853 175.800 -0.192 0.000 1.082 219 F CA 1.995 59.954 58.000 -0.068 0.000 1.360 219 F CB -0.542 38.359 39.000 -0.166 0.000 1.041 219 F HN 0.408 nan 8.300 nan 0.000 0.512 220 G N -1.017 107.769 108.800 -0.023 0.000 2.516 220 G HA2 -0.318 3.624 3.960 -0.030 0.000 0.221 220 G HA3 -0.318 3.624 3.960 -0.030 0.000 0.221 220 G C 1.592 176.359 174.900 -0.221 0.000 1.107 220 G CA 1.394 46.434 45.100 -0.099 0.000 0.747 220 G HN 0.471 nan 8.290 nan 0.000 0.567 221 T N -2.782 111.619 114.554 -0.255 0.000 3.067 221 T HA 0.008 4.340 4.350 -0.030 0.000 0.261 221 T C 1.479 175.870 174.700 -0.516 0.000 1.110 221 T CA 0.286 62.233 62.100 -0.255 0.000 1.113 221 T CB -0.690 68.126 68.868 -0.086 0.000 0.917 221 T HN 0.163 nan 8.240 nan 0.000 0.499 222 C N 2.656 121.321 119.300 -1.058 0.000 2.538 222 C HA 0.133 4.575 4.460 -0.030 0.000 0.408 222 C C 1.177 175.634 174.990 -0.887 0.000 1.421 222 C CA 0.025 58.056 59.018 -1.644 0.000 1.642 222 C CB -0.894 25.232 27.740 -2.690 0.000 2.553 222 C HN 0.666 nan 8.230 nan 0.000 0.604 223 Q N 2.817 122.221 119.800 -0.660 0.000 2.165 223 Q HA 0.131 4.453 4.340 -0.030 0.000 0.245 223 Q C 1.099 176.961 176.000 -0.230 0.000 0.841 223 Q CA -0.159 55.450 55.803 -0.323 0.000 1.078 223 Q CB 0.143 28.768 28.738 -0.189 0.000 1.169 223 Q HN 0.896 nan 8.270 nan 0.000 0.475 224 H N -0.773 117.936 119.070 -0.603 0.000 2.421 224 H HA -0.133 4.405 4.556 -0.031 0.000 0.298 224 H C 1.032 176.049 175.328 -0.519 0.000 1.087 224 H CA 1.072 56.798 56.048 -0.536 0.000 1.330 224 H CB 0.249 29.660 29.762 -0.586 0.000 1.388 224 H HN 0.305 nan 8.280 nan 0.000 0.526 225 F N 0.352 120.198 119.950 -0.173 0.000 2.186 225 F HA -0.151 4.357 4.527 -0.032 0.000 0.299 225 F C 2.401 178.280 175.800 0.131 0.000 1.090 225 F CA 0.647 58.408 58.000 -0.397 0.000 1.307 225 F CB -0.607 37.903 39.000 -0.818 0.000 1.019 225 F HN 0.072 nan 8.300 nan 0.000 0.489 226 L N -0.592 120.760 121.223 0.214 0.000 2.023 226 L HA -0.157 4.165 4.340 -0.030 0.000 0.205 226 L C 2.393 179.356 176.870 0.155 0.000 1.073 226 L CA 0.744 55.679 54.840 0.159 0.000 0.745 226 L CB -0.482 41.551 42.059 -0.043 0.000 0.900 226 L HN -0.055 nan 8.230 nan 0.000 0.435 227 V N -0.159 119.801 119.914 0.078 0.000 2.490 227 V HA -0.273 3.829 4.120 -0.030 0.000 0.250 227 V C 2.648 178.814 176.094 0.121 0.000 1.061 227 V CA 1.604 63.947 62.300 0.071 0.000 1.064 227 V CB -0.848 30.983 31.823 0.014 0.000 0.670 227 V HN 0.491 nan 8.190 nan 0.000 0.461 228 A N 0.601 123.503 122.820 0.136 0.000 1.858 228 A HA -0.230 4.072 4.320 -0.030 0.000 0.216 228 A C 2.064 179.820 177.584 0.286 0.000 1.190 228 A CA 2.081 54.241 52.037 0.204 0.000 0.617 228 A CB -0.690 18.474 19.000 0.273 0.000 0.827 228 A HN 0.564 nan 8.150 nan 0.000 0.443 229 N N -0.258 118.642 118.700 0.334 0.000 2.289 229 N HA -0.104 4.618 4.740 -0.030 0.000 0.184 229 N C 1.760 177.389 175.510 0.198 0.000 1.016 229 N CA 1.117 54.336 53.050 0.281 0.000 0.872 229 N CB -0.391 38.321 38.487 0.375 0.000 0.973 229 N HN 0.540 nan 8.380 nan 0.000 0.433 230 R N -0.756 119.859 120.500 0.191 0.000 2.090 230 R HA -0.075 4.247 4.340 -0.030 0.000 0.228 230 R C 1.865 178.247 176.300 0.137 0.000 1.110 230 R CA 0.738 56.921 56.100 0.137 0.000 0.973 230 R CB -0.316 30.053 30.300 0.115 0.000 0.869 230 R HN 0.304 nan 8.270 nan 0.000 0.440 231 Y N 1.617 121.951 120.300 0.056 0.000 2.153 231 Y HA -0.132 4.401 4.550 -0.029 0.000 0.289 231 Y C 1.934 177.857 175.900 0.038 0.000 1.127 231 Y CA 1.346 59.470 58.100 0.041 0.000 1.131 231 Y CB -0.255 38.229 38.460 0.040 0.000 0.995 231 Y HN -0.104 nan 8.280 nan 0.000 0.505 232 L N 0.202 121.485 121.223 0.100 0.000 2.013 232 L HA -0.284 4.038 4.340 -0.030 0.000 0.212 232 L C 2.401 179.226 176.870 -0.075 0.000 1.073 232 L CA 2.074 56.913 54.840 -0.002 0.000 0.753 232 L CB -0.707 41.393 42.059 0.070 0.000 0.890 232 L HN 0.292 nan 8.230 nan 0.000 0.432 233 E N -0.436 119.750 120.200 -0.022 0.000 2.118 233 E HA -0.234 4.098 4.350 -0.030 0.000 0.195 233 E C 1.964 178.523 176.600 -0.068 0.000 0.992 233 E CA 1.844 58.227 56.400 -0.028 0.000 0.804 233 E CB -0.160 29.547 29.700 0.011 0.000 0.741 233 E HN 0.592 nan 8.360 nan 0.000 0.458 234 T N -1.300 113.190 114.554 -0.107 0.000 3.163 234 T HA 0.031 4.363 4.350 -0.030 0.000 0.260 234 T C 1.326 175.918 174.700 -0.181 0.000 1.156 234 T CA 0.204 62.228 62.100 -0.126 0.000 1.072 234 T CB 0.166 68.959 68.868 -0.125 0.000 0.937 234 T HN -0.062 nan 8.240 nan 0.000 0.528 235 R N 0.179 120.553 120.500 -0.211 0.000 2.476 235 R HA 0.370 4.692 4.340 -0.030 0.000 0.276 235 R C 0.745 176.977 176.300 -0.114 0.000 0.941 235 R CA 0.226 56.206 56.100 -0.201 0.000 1.088 235 R CB -0.160 29.962 30.300 -0.297 0.000 1.216 235 R HN 0.426 nan 8.270 nan 0.000 0.533 236 S N 0.583 116.230 115.700 -0.088 0.000 3.490 236 S HA -0.146 4.306 4.470 -0.030 0.000 0.301 236 S C 0.287 174.859 174.600 -0.048 0.000 1.233 236 S CA 0.621 58.787 58.200 -0.056 0.000 0.914 236 S CB -1.679 61.492 63.200 -0.047 0.000 1.047 236 S HN 0.339 nan 8.310 nan 0.000 0.602 237 I N 2.265 122.802 120.570 -0.055 0.000 2.392 237 I HA 0.304 4.456 4.170 -0.030 0.000 0.295 237 I C 0.883 176.980 176.117 -0.033 0.000 0.985 237 I CA -0.567 60.709 61.300 -0.040 0.000 1.221 237 I CB 1.581 39.561 38.000 -0.032 0.000 1.366 237 I HN 0.271 nan 8.210 nan 0.000 0.467 238 S N 6.988 122.668 115.700 -0.034 0.000 2.562 238 S HA 0.265 4.716 4.470 -0.030 0.000 0.281 238 S C -2.212 172.357 174.600 -0.051 0.000 1.333 238 S CA -1.052 57.125 58.200 -0.039 0.000 1.052 238 S CB 0.081 63.255 63.200 -0.044 0.000 0.884 238 S HN 0.427 nan 8.310 nan 0.000 0.506 239 P HA 0.323 nan 4.420 nan 0.000 0.276 239 P C -0.492 176.697 177.300 -0.184 0.000 1.244 239 P CA -0.640 62.423 63.100 -0.061 0.000 0.801 239 P CB 0.503 32.207 31.700 0.007 0.000 1.006 240 I N 1.489 121.853 120.570 -0.343 0.000 2.472 240 I HA 0.139 4.290 4.170 -0.030 0.000 0.290 240 I C 0.688 176.364 176.117 -0.736 0.000 1.016 240 I CA -0.063 60.824 61.300 -0.689 0.000 1.348 240 I CB 0.296 37.436 38.000 -1.434 0.000 1.417 240 I HN 0.351 nan 8.210 nan 0.000 0.521 241 D N 5.277 125.338 120.400 -0.565 0.000 2.428 241 D HA 0.144 4.766 4.640 -0.030 0.000 0.221 241 D C 0.314 176.380 176.300 -0.389 0.000 1.123 241 D CA -0.298 53.480 54.000 -0.370 0.000 0.869 241 D CB 0.325 41.017 40.800 -0.179 0.000 1.032 241 D HN 0.348 nan 8.370 nan 0.000 0.506 242 W N 2.490 123.623 121.300 -0.279 0.000 3.204 242 W HA 0.094 4.735 4.660 -0.031 0.000 0.249 242 W C 0.761 177.432 176.519 0.254 0.000 1.322 242 W CA -0.457 56.779 57.345 -0.181 0.000 1.593 242 W CB -0.032 29.212 29.460 -0.359 0.000 1.122 242 W HN 0.205 nan 8.180 nan 0.000 0.710 243 S N 0.884 116.754 115.700 0.283 0.000 2.549 243 S HA 0.330 4.782 4.470 -0.030 0.000 0.283 243 S C -0.010 174.750 174.600 0.267 0.000 1.320 243 S CA -0.266 58.064 58.200 0.217 0.000 1.058 243 S CB 1.512 64.769 63.200 0.095 0.000 0.882 243 S HN -0.001 nan 8.310 nan 0.000 0.498 244 V N 0.000 119.983 119.914 0.115 0.000 2.409 244 V HA 0.000 4.102 4.120 -0.030 0.000 0.244 244 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 244 V CB 0.000 31.580 31.823 -0.405 0.000 1.184 244 V HN 0.000 nan 8.190 nan 0.000 0.556