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 2c8d_1_C DATA FIRST_RESID 44 DATA SEQUENCE NTYQEFTNID QAKAWGNAQY KKYGLSKSEK EAIVSYTKSA SEINGKLRQN DATA SEQUENCE KGVINGFPSN LIKQVELLDK SFNKMKTPEN IMLFRGDDPA YLGTEFQNTL DATA SEQUENCE LNSNGTINKT AFEKAKAKFL NKDRLEYGYI STSLMNVSQF AGRPIITKFK DATA SEQUENCE VAKGSKAGYI DPISAFAGAL EMLLPRHSTY HIDDMRLSSD GKQIIITATM DATA SEQUENCE MGTAINPK 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.565 175.510 0.092 0.000 1.280 44 N CA 0.000 53.091 53.050 0.068 0.000 0.885 44 N CB 0.000 38.441 38.487 -0.076 0.000 1.341 45 T N -0.495 114.018 114.554 -0.068 0.000 2.767 45 T HA 0.565 4.917 4.350 0.004 0.000 0.284 45 T C -1.222 173.373 174.700 -0.175 0.000 0.973 45 T CA -0.159 61.928 62.100 -0.022 0.000 0.996 45 T CB 0.054 68.899 68.868 -0.038 0.000 0.927 45 T HN 0.305 nan 8.240 nan 0.000 0.456 46 Y N 2.425 122.695 120.300 -0.050 0.000 2.328 46 Y HA 0.371 4.924 4.550 0.005 0.000 0.337 46 Y C 0.588 176.419 175.900 -0.115 0.000 0.966 46 Y CA -1.180 56.880 58.100 -0.068 0.000 1.136 46 Y CB 1.815 40.240 38.460 -0.058 0.000 1.170 46 Y HN 0.757 nan 8.280 nan 0.000 0.470 47 Q N 3.090 122.837 119.800 -0.088 0.000 2.300 47 Q HA 0.045 4.388 4.340 0.004 0.000 0.280 47 Q C -0.783 175.046 176.000 -0.285 0.000 1.033 47 Q CA 0.165 55.814 55.803 -0.255 0.000 0.903 47 Q CB 0.659 29.144 28.738 -0.422 0.000 1.195 47 Q HN 0.692 nan 8.270 nan 0.000 0.386 48 E N 4.335 124.380 120.200 -0.258 0.000 2.155 48 E HA 0.254 4.607 4.350 0.004 0.000 0.264 48 E C -1.265 175.199 176.600 -0.226 0.000 0.886 48 E CA -0.809 55.525 56.400 -0.111 0.000 0.752 48 E CB 0.609 30.351 29.700 0.071 0.000 1.133 48 E HN 0.606 nan 8.360 nan 0.000 0.414 49 F N 2.065 122.015 119.950 0.001 0.000 2.484 49 F HA 0.062 4.591 4.527 0.005 0.000 0.360 49 F C 1.875 177.667 175.800 -0.013 0.000 1.101 49 F CA 0.346 58.326 58.000 -0.034 0.000 1.251 49 F CB 1.298 40.264 39.000 -0.056 0.000 1.132 49 F HN 0.510 nan 8.300 nan 0.000 0.570 50 T N -1.592 113.050 114.554 0.146 0.000 3.010 50 T HA 0.233 4.585 4.350 0.004 0.000 0.257 50 T C -0.131 174.605 174.700 0.061 0.000 1.020 50 T CA -0.022 62.117 62.100 0.065 0.000 0.938 50 T CB -0.687 68.198 68.868 0.029 0.000 1.049 50 T HN 0.645 nan 8.240 nan 0.000 0.522 51 N N -0.857 117.901 118.700 0.097 0.000 2.396 51 N HA 0.481 5.224 4.740 0.004 0.000 0.275 51 N C 0.278 175.823 175.510 0.058 0.000 1.218 51 N CA -1.027 52.060 53.050 0.061 0.000 0.812 51 N CB 0.833 39.350 38.487 0.050 0.000 1.592 51 N HN -0.113 nan 8.380 nan 0.000 0.480 52 I N -0.082 120.507 120.570 0.032 0.000 2.264 52 I HA -0.235 3.938 4.170 0.004 0.000 0.248 52 I C 0.925 177.052 176.117 0.015 0.000 1.111 52 I CA 1.439 62.752 61.300 0.021 0.000 1.382 52 I CB -0.216 37.793 38.000 0.015 0.000 1.060 52 I HN 0.653 nan 8.210 nan 0.000 0.418 53 D N 0.351 120.765 120.400 0.022 0.000 2.097 53 D HA -0.165 4.478 4.640 0.004 0.000 0.197 53 D C 2.312 178.624 176.300 0.021 0.000 0.984 53 D CA 1.102 55.114 54.000 0.020 0.000 0.826 53 D CB -0.109 40.705 40.800 0.024 0.000 0.973 53 D HN 0.333 nan 8.370 nan 0.000 0.460 54 Q N -0.095 119.734 119.800 0.049 0.000 2.167 54 Q HA -0.022 4.321 4.340 0.004 0.000 0.202 54 Q C 2.116 178.102 176.000 -0.023 0.000 0.970 54 Q CA 1.120 56.975 55.803 0.088 0.000 0.855 54 Q CB -0.034 28.812 28.738 0.181 0.000 0.911 54 Q HN 0.225 nan 8.270 nan 0.000 0.438 55 A N 1.538 124.259 122.820 -0.164 0.000 1.873 55 A HA -0.202 4.120 4.320 0.004 0.000 0.215 55 A C 2.014 179.409 177.584 -0.314 0.000 1.186 55 A CA 1.490 53.186 52.037 -0.569 0.000 0.616 55 A CB -0.336 18.458 19.000 -0.344 0.000 0.823 55 A HN 0.158 nan 8.150 nan 0.000 0.442 56 K N -0.424 119.908 120.400 -0.114 0.000 2.057 56 K HA -0.091 4.232 4.320 0.004 0.000 0.207 56 K C 2.189 178.715 176.600 -0.123 0.000 1.049 56 K CA 1.190 57.447 56.287 -0.050 0.000 0.931 56 K CB -0.303 32.213 32.500 0.026 0.000 0.714 56 K HN 0.398 nan 8.250 nan 0.000 0.440 57 A N 0.195 122.977 122.820 -0.064 0.000 1.902 57 A HA -0.203 4.120 4.320 0.004 0.000 0.217 57 A C 1.921 179.472 177.584 -0.055 0.000 1.181 57 A CA 1.499 53.512 52.037 -0.039 0.000 0.623 57 A CB -1.006 18.006 19.000 0.019 0.000 0.818 57 A HN 0.693 nan 8.150 nan 0.000 0.443 58 W N 0.638 121.789 121.300 -0.249 0.000 2.355 58 W HA -0.041 4.622 4.660 0.005 0.000 0.309 58 W C 2.253 178.542 176.519 -0.385 0.000 1.206 58 W CA 2.085 59.291 57.345 -0.232 0.000 1.284 58 W CB -0.552 28.774 29.460 -0.222 0.000 1.145 58 W HN 0.269 nan 8.180 nan 0.000 0.502 59 G N 0.587 109.094 108.800 -0.489 0.000 2.446 59 G HA2 -0.365 3.598 3.960 0.004 0.000 0.217 59 G HA3 -0.365 3.598 3.960 0.004 0.000 0.217 59 G C 1.410 175.796 174.900 -0.856 0.000 1.168 59 G CA 1.421 45.690 45.100 -1.385 0.000 0.771 59 G HN 0.267 nan 8.290 nan 0.000 0.551 60 N N 1.225 119.639 118.700 -0.475 0.000 2.166 60 N HA -0.043 4.700 4.740 0.004 0.000 0.186 60 N C 2.405 177.802 175.510 -0.188 0.000 1.019 60 N CA 1.219 54.174 53.050 -0.159 0.000 0.856 60 N CB -0.505 37.937 38.487 -0.075 0.000 0.993 60 N HN 0.332 nan 8.380 nan 0.000 0.426 61 A N 0.964 123.617 122.820 -0.278 0.000 1.969 61 A HA -0.112 4.210 4.320 0.004 0.000 0.218 61 A C 2.078 179.426 177.584 -0.393 0.000 1.169 61 A CA 1.022 52.891 52.037 -0.280 0.000 0.635 61 A CB -0.169 18.681 19.000 -0.249 0.000 0.810 61 A HN 0.135 nan 8.150 nan 0.000 0.445 62 Q N -1.477 117.983 119.800 -0.566 0.000 2.083 62 Q HA -0.135 4.208 4.340 0.004 0.000 0.198 62 Q C 1.912 177.390 176.000 -0.871 0.000 0.969 62 Q CA 1.654 57.094 55.803 -0.606 0.000 0.838 62 Q CB -0.855 27.508 28.738 -0.627 0.000 0.900 62 Q HN 0.844 nan 8.270 nan 0.000 0.436 63 Y N 2.245 122.003 120.300 -0.903 0.000 2.207 63 Y HA -0.237 4.316 4.550 0.004 0.000 0.287 63 Y C 2.296 177.785 175.900 -0.686 0.000 1.156 63 Y CA 1.951 59.399 58.100 -1.087 0.000 1.182 63 Y CB -0.051 38.198 38.460 -0.351 0.000 0.979 63 Y HN 0.057 nan 8.280 nan 0.000 0.521 64 K N 0.624 120.726 120.400 -0.497 0.000 2.211 64 K HA -0.190 4.133 4.320 0.004 0.000 0.204 64 K C 1.546 177.932 176.600 -0.357 0.000 1.047 64 K CA 1.744 57.809 56.287 -0.371 0.000 0.935 64 K CB -0.085 32.303 32.500 -0.187 0.000 0.728 64 K HN 0.372 nan 8.250 nan 0.000 0.452 65 K N -0.778 119.400 120.400 -0.371 0.000 2.400 65 K HA -0.036 4.287 4.320 0.004 0.000 0.194 65 K C 1.400 177.963 176.600 -0.062 0.000 1.033 65 K CA 0.272 56.448 56.287 -0.186 0.000 1.021 65 K CB 0.118 32.543 32.500 -0.125 0.000 0.808 65 K HN 0.098 nan 8.250 nan 0.000 0.505 66 Y N 0.973 121.117 120.300 -0.261 0.000 2.184 66 Y HA 0.029 4.581 4.550 0.004 0.000 0.290 66 Y C 1.810 177.595 175.900 -0.192 0.000 1.129 66 Y CA 0.645 58.611 58.100 -0.222 0.000 1.144 66 Y CB -0.995 37.301 38.460 -0.272 0.000 0.995 66 Y HN 0.232 nan 8.280 nan 0.000 0.513 67 G N 1.123 109.874 108.800 -0.082 0.000 2.338 67 G HA2 -0.288 3.674 3.960 0.004 0.000 0.296 67 G HA3 -0.288 3.674 3.960 0.004 0.000 0.296 67 G C 0.051 174.928 174.900 -0.038 0.000 1.040 67 G CA 0.200 45.256 45.100 -0.073 0.000 1.004 67 G HN 0.258 nan 8.290 nan 0.000 0.509 68 L N 0.198 121.404 121.223 -0.029 0.000 2.476 68 L HA 0.426 4.768 4.340 0.004 0.000 0.264 68 L C 1.509 178.376 176.870 -0.005 0.000 1.224 68 L CA 0.285 55.117 54.840 -0.013 0.000 0.821 68 L CB 0.670 42.739 42.059 0.017 0.000 1.101 68 L HN 0.559 nan 8.230 nan 0.000 0.488 69 S N 0.243 115.940 115.700 -0.006 0.000 2.672 69 S HA 0.209 4.681 4.470 0.004 0.000 0.276 69 S C 0.713 175.320 174.600 0.011 0.000 1.207 69 S CA -0.722 57.479 58.200 0.001 0.000 1.002 69 S CB 1.670 64.868 63.200 -0.003 0.000 0.998 69 S HN 0.678 nan 8.310 nan 0.000 0.542 70 K N 0.727 121.135 120.400 0.014 0.000 2.057 70 K HA -0.138 4.185 4.320 0.004 0.000 0.207 70 K C 2.232 178.842 176.600 0.018 0.000 1.049 70 K CA 1.854 58.152 56.287 0.019 0.000 0.931 70 K CB -0.626 31.885 32.500 0.017 0.000 0.714 70 K HN 0.798 nan 8.250 nan 0.000 0.440 71 S N 0.194 115.902 115.700 0.014 0.000 2.402 71 S HA -0.131 4.342 4.470 0.004 0.000 0.229 71 S C 1.699 176.304 174.600 0.009 0.000 1.021 71 S CA 1.049 59.258 58.200 0.014 0.000 0.974 71 S CB -0.186 63.022 63.200 0.014 0.000 0.800 71 S HN 0.382 nan 8.310 nan 0.000 0.484 72 E N 1.591 121.790 120.200 -0.002 0.000 2.047 72 E HA -0.091 4.261 4.350 0.004 0.000 0.191 72 E C 2.208 178.797 176.600 -0.020 0.000 0.987 72 E CA 1.183 57.570 56.400 -0.023 0.000 0.799 72 E CB -0.112 29.564 29.700 -0.041 0.000 0.752 72 E HN 0.571 nan 8.360 nan 0.000 0.449 73 K N 0.877 121.282 120.400 0.008 0.000 2.032 73 K HA -0.194 4.129 4.320 0.004 0.000 0.209 73 K C 2.106 178.721 176.600 0.026 0.000 1.048 73 K CA 1.506 57.811 56.287 0.030 0.000 0.927 73 K CB -0.088 32.444 32.500 0.054 0.000 0.712 73 K HN 0.125 nan 8.250 nan 0.000 0.441 74 E N 0.318 120.534 120.200 0.027 0.000 2.110 74 E HA -0.182 4.171 4.350 0.004 0.000 0.193 74 E C 2.034 178.657 176.600 0.037 0.000 0.988 74 E CA 0.949 57.370 56.400 0.034 0.000 0.804 74 E CB -0.091 29.628 29.700 0.032 0.000 0.745 74 E HN 0.352 nan 8.360 nan 0.000 0.458 75 A N 1.077 123.911 122.820 0.024 0.000 1.930 75 A HA -0.155 4.168 4.320 0.004 0.000 0.217 75 A C 2.140 179.739 177.584 0.025 0.000 1.175 75 A CA 0.983 53.035 52.037 0.024 0.000 0.627 75 A CB -0.462 18.542 19.000 0.006 0.000 0.815 75 A HN 0.127 nan 8.150 nan 0.000 0.443 76 I N -0.714 119.855 120.570 -0.002 0.000 2.252 76 I HA -0.192 3.981 4.170 0.004 0.000 0.245 76 I C 2.359 178.531 176.117 0.092 0.000 1.102 76 I CA 0.874 62.177 61.300 0.005 0.000 1.385 76 I CB -0.279 37.694 38.000 -0.044 0.000 1.064 76 I HN 0.144 nan 8.210 nan 0.000 0.414 77 V N 0.147 120.109 119.914 0.080 0.000 2.282 77 V HA -0.357 3.765 4.120 0.004 0.000 0.249 77 V C 2.658 178.832 176.094 0.133 0.000 1.057 77 V CA 2.429 64.803 62.300 0.123 0.000 1.032 77 V CB -0.634 31.254 31.823 0.108 0.000 0.645 77 V HN 0.530 nan 8.190 nan 0.000 0.447 78 S N -1.323 114.433 115.700 0.094 0.000 2.382 78 S HA -0.269 4.204 4.470 0.004 0.000 0.228 78 S C 2.017 176.645 174.600 0.047 0.000 1.027 78 S CA 1.908 60.143 58.200 0.059 0.000 0.991 78 S CB -0.526 62.705 63.200 0.053 0.000 0.823 78 S HN 0.675 nan 8.310 nan 0.000 0.469 79 Y N 2.741 123.021 120.300 -0.033 0.000 2.165 79 Y HA -0.167 4.386 4.550 0.004 0.000 0.286 79 Y C 2.693 178.579 175.900 -0.025 0.000 1.155 79 Y CA 2.438 60.504 58.100 -0.057 0.000 1.164 79 Y CB -1.078 37.294 38.460 -0.146 0.000 0.978 79 Y HN 0.516 nan 8.280 nan 0.000 0.513 80 T N -2.244 112.312 114.554 0.004 0.000 2.915 80 T HA -0.141 4.211 4.350 0.004 0.000 0.269 80 T C 1.731 176.363 174.700 -0.114 0.000 1.071 80 T CA 1.493 63.572 62.100 -0.035 0.000 1.132 80 T CB -0.311 68.644 68.868 0.145 0.000 0.878 80 T HN 0.347 nan 8.240 nan 0.000 0.479 81 K N 1.150 121.470 120.400 -0.134 0.000 2.155 81 K HA 0.093 4.416 4.320 0.004 0.000 0.203 81 K C 1.081 177.537 176.600 -0.239 0.000 1.052 81 K CA 1.207 57.334 56.287 -0.267 0.000 0.948 81 K CB 0.172 32.520 32.500 -0.254 0.000 0.728 81 K HN 0.333 nan 8.250 nan 0.000 0.448 82 S N -0.366 115.195 115.700 -0.233 0.000 2.902 82 S HA 0.273 4.745 4.470 0.004 0.000 0.250 82 S C 0.771 175.212 174.600 -0.265 0.000 1.046 82 S CA -0.206 57.873 58.200 -0.203 0.000 1.069 82 S CB 1.222 64.341 63.200 -0.135 0.000 0.967 82 S HN 0.255 nan 8.310 nan 0.000 0.530 83 A N 1.955 124.512 122.820 -0.439 0.000 1.883 83 A HA -0.089 4.234 4.320 0.004 0.000 0.217 83 A C 2.245 179.717 177.584 -0.187 0.000 1.186 83 A CA 2.130 53.794 52.037 -0.622 0.000 0.624 83 A CB -0.941 17.626 19.000 -0.722 0.000 0.822 83 A HN 0.461 nan 8.150 nan 0.000 0.444 84 S N -1.058 114.577 115.700 -0.109 0.000 2.370 84 S HA -0.194 4.279 4.470 0.004 0.000 0.226 84 S C 2.015 176.615 174.600 -0.001 0.000 1.033 84 S CA 1.644 59.834 58.200 -0.015 0.000 1.011 84 S CB -0.231 62.960 63.200 -0.015 0.000 0.852 84 S HN 0.755 nan 8.310 nan 0.000 0.457 85 E N 0.469 120.645 120.200 -0.040 0.000 2.072 85 E HA -0.057 4.296 4.350 0.004 0.000 0.190 85 E C 1.942 178.525 176.600 -0.029 0.000 0.982 85 E CA 0.891 57.267 56.400 -0.040 0.000 0.803 85 E CB -0.131 29.527 29.700 -0.070 0.000 0.755 85 E HN 0.482 nan 8.360 nan 0.000 0.453 86 I N 1.411 121.978 120.570 -0.005 0.000 2.252 86 I HA -0.252 3.920 4.170 0.004 0.000 0.245 86 I C 2.020 178.245 176.117 0.180 0.000 1.102 86 I CA 0.774 62.115 61.300 0.069 0.000 1.385 86 I CB -0.279 37.834 38.000 0.189 0.000 1.064 86 I HN 0.139 nan 8.210 nan 0.000 0.414 87 N N 1.057 119.893 118.700 0.226 0.000 2.244 87 N HA -0.091 4.652 4.740 0.004 0.000 0.183 87 N C 1.902 177.524 175.510 0.187 0.000 1.016 87 N CA 1.405 54.617 53.050 0.270 0.000 0.866 87 N CB -0.628 38.031 38.487 0.286 0.000 0.980 87 N HN 0.409 nan 8.380 nan 0.000 0.430 88 G N 1.240 110.112 108.800 0.119 0.000 2.421 88 G HA2 -0.237 3.725 3.960 0.004 0.000 0.216 88 G HA3 -0.237 3.725 3.960 0.004 0.000 0.216 88 G C 1.612 176.560 174.900 0.079 0.000 1.171 88 G CA 0.695 45.848 45.100 0.087 0.000 0.775 88 G HN 0.316 nan 8.290 nan 0.000 0.543 89 K N -0.204 120.220 120.400 0.041 0.000 2.155 89 K HA 0.167 4.490 4.320 0.004 0.000 0.203 89 K C 2.465 179.205 176.600 0.234 0.000 1.052 89 K CA 0.373 56.681 56.287 0.036 0.000 0.948 89 K CB -0.194 32.139 32.500 -0.279 0.000 0.728 89 K HN 0.243 nan 8.250 nan 0.000 0.448 90 L N 0.558 121.947 121.223 0.277 0.000 2.046 90 L HA -0.162 4.181 4.340 0.004 0.000 0.208 90 L C 2.464 179.430 176.870 0.160 0.000 1.077 90 L CA 1.285 56.309 54.840 0.306 0.000 0.747 90 L CB -0.259 41.981 42.059 0.302 0.000 0.896 90 L HN 0.122 nan 8.230 nan 0.000 0.432 91 R N -0.495 120.104 120.500 0.165 0.000 2.092 91 R HA -0.189 4.154 4.340 0.004 0.000 0.231 91 R C 2.280 178.574 176.300 -0.010 0.000 1.119 91 R CA 1.303 57.484 56.100 0.136 0.000 0.970 91 R CB -0.201 30.212 30.300 0.188 0.000 0.864 91 R HN 0.275 nan 8.270 nan 0.000 0.440 92 Q N 0.860 120.679 119.800 0.032 0.000 2.172 92 Q HA -0.091 4.252 4.340 0.004 0.000 0.200 92 Q C 0.540 176.522 176.000 -0.030 0.000 0.964 92 Q CA 1.592 57.403 55.803 0.013 0.000 0.855 92 Q CB 0.192 28.958 28.738 0.046 0.000 0.918 92 Q HN 0.203 nan 8.270 nan 0.000 0.444 93 N N -0.285 118.398 118.700 -0.028 0.000 2.230 93 N HA 0.141 4.884 4.740 0.004 0.000 0.202 93 N C -0.942 174.434 175.510 -0.224 0.000 1.119 93 N CA 0.030 53.045 53.050 -0.059 0.000 0.851 93 N CB 0.598 39.120 38.487 0.057 0.000 0.990 93 N HN 0.125 nan 8.380 nan 0.000 0.497 94 K N -0.671 119.418 120.400 -0.519 0.000 3.069 94 K HA -0.236 4.087 4.320 0.004 0.000 0.267 94 K C 0.711 176.941 176.600 -0.617 0.000 1.082 94 K CA 0.487 56.069 56.287 -1.175 0.000 0.782 94 K CB -1.853 30.279 32.500 -0.613 0.000 1.230 94 K HN 0.458 nan 8.250 nan 0.000 0.488 95 G N -0.829 107.845 108.800 -0.210 0.000 2.194 95 G HA2 -0.298 3.665 3.960 0.004 0.000 0.236 95 G HA3 -0.298 3.665 3.960 0.004 0.000 0.236 95 G C 0.116 175.015 174.900 -0.001 0.000 0.987 95 G CA 0.018 45.215 45.100 0.162 0.000 0.635 95 G HN 0.843 nan 8.290 nan 0.000 0.520 96 V N 0.599 120.451 119.914 -0.103 0.000 2.461 96 V HA 0.711 4.833 4.120 0.004 0.000 0.275 96 V C 1.347 177.197 176.094 -0.406 0.000 1.047 96 V CA -0.386 61.803 62.300 -0.185 0.000 0.955 96 V CB 1.108 32.847 31.823 -0.139 0.000 0.988 96 V HN 0.875 nan 8.190 nan 0.000 0.471 97 I N 0.767 121.012 120.570 -0.542 0.000 3.826 97 I HA 0.416 4.588 4.170 0.004 0.000 0.319 97 I C 0.865 176.547 176.117 -0.725 0.000 1.394 97 I CA 0.078 60.692 61.300 -1.143 0.000 1.197 97 I CB -0.594 36.979 38.000 -0.712 0.000 1.096 97 I HN 0.564 nan 8.210 nan 0.000 0.409 98 N N 2.356 120.804 118.700 -0.420 0.000 2.485 98 N HA 0.123 4.865 4.740 0.004 0.000 0.199 98 N C 1.114 176.571 175.510 -0.088 0.000 1.236 98 N CA 0.786 53.723 53.050 -0.188 0.000 0.852 98 N CB 0.499 38.910 38.487 -0.126 0.000 1.018 98 N HN 0.726 nan 8.380 nan 0.000 0.457 99 G N -1.765 107.006 108.800 -0.048 0.000 4.406 99 G HA2 0.070 4.033 3.960 0.004 0.000 0.212 99 G HA3 0.070 4.033 3.960 0.004 0.000 0.212 99 G C -0.012 175.040 174.900 0.254 0.000 0.941 99 G CA -0.490 44.663 45.100 0.088 0.000 0.821 99 G HN 0.139 nan 8.290 nan 0.000 0.429 100 F N 1.652 121.616 119.950 0.024 0.000 2.539 100 F HA 0.224 4.753 4.527 0.004 0.000 0.340 100 F C -0.996 174.821 175.800 0.028 0.000 1.185 100 F CA -1.860 56.159 58.000 0.031 0.000 1.333 100 F CB 0.444 39.471 39.000 0.045 0.000 1.152 100 F HN -0.058 nan 8.300 nan 0.000 0.602 101 P HA -0.073 nan 4.420 nan 0.000 0.269 101 P C 0.378 177.754 177.300 0.127 0.000 1.211 101 P CA 0.103 63.275 63.100 0.119 0.000 0.781 101 P CB 0.455 32.198 31.700 0.070 0.000 0.877 102 S N 1.126 116.877 115.700 0.086 0.000 2.374 102 S HA -0.257 4.216 4.470 0.004 0.000 0.227 102 S C 1.528 176.175 174.600 0.079 0.000 1.037 102 S CA 1.660 59.904 58.200 0.073 0.000 1.024 102 S CB -1.045 62.185 63.200 0.051 0.000 0.861 102 S HN 0.388 nan 8.310 nan 0.000 0.456 103 N N 1.744 120.488 118.700 0.073 0.000 2.106 103 N HA 0.026 4.769 4.740 0.004 0.000 0.188 103 N C 1.646 177.211 175.510 0.091 0.000 1.029 103 N CA 1.202 54.292 53.050 0.067 0.000 0.848 103 N CB -0.813 37.704 38.487 0.049 0.000 1.007 103 N HN 0.403 nan 8.380 nan 0.000 0.423 104 L N 1.037 122.329 121.223 0.116 0.000 2.141 104 L HA 0.097 4.440 4.340 0.004 0.000 0.209 104 L C 1.829 178.840 176.870 0.236 0.000 1.094 104 L CA 0.997 55.932 54.840 0.158 0.000 0.763 104 L CB -0.394 41.742 42.059 0.128 0.000 0.908 104 L HN 0.107 nan 8.230 nan 0.000 0.437 105 I N -0.459 120.244 120.570 0.221 0.000 2.142 105 I HA -0.328 3.844 4.170 0.004 0.000 0.240 105 I C 2.560 178.754 176.117 0.127 0.000 1.078 105 I CA 1.558 62.962 61.300 0.173 0.000 1.343 105 I CB -0.401 37.661 38.000 0.103 0.000 1.046 105 I HN 0.268 nan 8.210 nan 0.000 0.405 106 K N 0.551 121.012 120.400 0.101 0.000 2.103 106 K HA -0.238 4.084 4.320 0.004 0.000 0.207 106 K C 2.142 178.793 176.600 0.086 0.000 1.048 106 K CA 1.558 57.892 56.287 0.078 0.000 0.930 106 K CB 0.009 32.546 32.500 0.060 0.000 0.716 106 K HN 0.408 nan 8.250 nan 0.000 0.444 107 Q N -0.215 119.647 119.800 0.104 0.000 2.083 107 Q HA -0.095 4.247 4.340 0.004 0.000 0.198 107 Q C 2.106 178.184 176.000 0.130 0.000 0.969 107 Q CA 1.178 57.042 55.803 0.100 0.000 0.838 107 Q CB 0.149 28.948 28.738 0.101 0.000 0.900 107 Q HN 0.119 nan 8.270 nan 0.000 0.436 108 V N 1.474 121.505 119.914 0.195 0.000 2.343 108 V HA -0.271 3.852 4.120 0.004 0.000 0.247 108 V C 1.838 178.063 176.094 0.217 0.000 1.051 108 V CA 1.975 64.439 62.300 0.273 0.000 1.036 108 V CB -0.423 31.599 31.823 0.331 0.000 0.654 108 V HN 0.368 nan 8.190 nan 0.000 0.451 109 E N -0.270 120.017 120.200 0.145 0.000 2.107 109 E HA -0.140 4.212 4.350 0.004 0.000 0.191 109 E C 2.233 178.887 176.600 0.091 0.000 0.982 109 E CA 0.949 57.412 56.400 0.106 0.000 0.809 109 E CB -0.132 29.610 29.700 0.070 0.000 0.756 109 E HN 0.494 nan 8.360 nan 0.000 0.459 110 L N 0.707 121.974 121.223 0.074 0.000 2.056 110 L HA -0.167 4.176 4.340 0.004 0.000 0.207 110 L C 2.480 179.362 176.870 0.020 0.000 1.078 110 L CA 0.716 55.579 54.840 0.039 0.000 0.749 110 L CB -0.220 41.855 42.059 0.027 0.000 0.901 110 L HN 0.194 nan 8.230 nan 0.000 0.433 111 L N -0.305 120.939 121.223 0.036 0.000 1.989 111 L HA -0.281 4.062 4.340 0.004 0.000 0.211 111 L C 2.277 179.226 176.870 0.132 0.000 1.071 111 L CA 1.492 56.321 54.840 -0.018 0.000 0.749 111 L CB -0.409 41.609 42.059 -0.068 0.000 0.890 111 L HN 0.341 nan 8.230 nan 0.000 0.431 112 D N -0.394 120.179 120.400 0.288 0.000 2.149 112 D HA -0.251 4.392 4.640 0.004 0.000 0.198 112 D C 2.016 178.475 176.300 0.265 0.000 0.990 112 D CA 1.311 55.529 54.000 0.364 0.000 0.839 112 D CB -0.072 40.861 40.800 0.223 0.000 0.948 112 D HN 0.298 nan 8.370 nan 0.000 0.460 113 K N 0.755 121.233 120.400 0.131 0.000 2.296 113 K HA -0.055 4.268 4.320 0.004 0.000 0.200 113 K C 2.019 178.633 176.600 0.024 0.000 1.048 113 K CA 0.818 57.149 56.287 0.074 0.000 0.966 113 K CB 0.152 32.677 32.500 0.042 0.000 0.754 113 K HN 0.059 nan 8.250 nan 0.000 0.466 114 S N -0.099 115.570 115.700 -0.051 0.000 2.419 114 S HA -0.124 4.349 4.470 0.004 0.000 0.233 114 S C 1.627 176.070 174.600 -0.261 0.000 1.016 114 S CA 0.656 58.741 58.200 -0.192 0.000 0.974 114 S CB -0.529 62.485 63.200 -0.309 0.000 0.786 114 S HN 0.279 nan 8.310 nan 0.000 0.492 115 F N 2.756 122.669 119.950 -0.063 0.000 2.365 115 F HA 0.120 4.650 4.527 0.005 0.000 0.300 115 F C 2.179 177.937 175.800 -0.070 0.000 1.090 115 F CA 0.476 58.430 58.000 -0.076 0.000 1.408 115 F CB -0.705 38.280 39.000 -0.025 0.000 1.060 115 F HN 0.207 nan 8.300 nan 0.000 0.534 116 N N 0.570 119.328 118.700 0.097 0.000 2.272 116 N HA -0.160 4.583 4.740 0.004 0.000 0.185 116 N C 1.344 176.855 175.510 0.003 0.000 1.014 116 N CA 1.160 54.238 53.050 0.047 0.000 0.870 116 N CB -0.287 38.219 38.487 0.032 0.000 0.975 116 N HN 0.342 nan 8.380 nan 0.000 0.433 117 K N -0.478 119.888 120.400 -0.057 0.000 2.374 117 K HA 0.251 4.574 4.320 0.004 0.000 0.196 117 K C 0.102 176.592 176.600 -0.183 0.000 1.023 117 K CA 0.224 56.461 56.287 -0.085 0.000 1.103 117 K CB 0.464 32.907 32.500 -0.095 0.000 0.848 117 K HN 0.115 nan 8.250 nan 0.000 0.528 118 M N 2.243 121.694 119.600 -0.247 0.000 2.016 118 M HA 0.261 4.744 4.480 0.004 0.000 0.315 118 M C -1.050 175.233 176.300 -0.028 0.000 0.930 118 M CA -0.415 54.631 55.300 -0.424 0.000 0.899 118 M CB 1.143 33.304 32.600 -0.732 0.000 1.401 118 M HN -0.242 nan 8.290 nan 0.000 0.386 119 K N 1.238 121.681 120.400 0.071 0.000 2.316 119 K HA 0.456 4.778 4.320 0.004 0.000 0.251 119 K C -0.278 176.426 176.600 0.173 0.000 0.934 119 K CA -0.633 55.728 56.287 0.124 0.000 0.802 119 K CB 2.503 35.060 32.500 0.094 0.000 1.171 119 K HN 0.376 nan 8.250 nan 0.000 0.426 120 T N 2.871 117.549 114.554 0.207 0.000 2.870 120 T HA 0.145 4.497 4.350 0.004 0.000 0.300 120 T C -1.438 173.391 174.700 0.216 0.000 0.989 120 T CA -1.306 60.962 62.100 0.279 0.000 1.139 120 T CB 0.426 69.507 68.868 0.355 0.000 0.920 120 T HN 0.292 nan 8.240 nan 0.000 0.537 121 P HA 0.110 nan 4.420 nan 0.000 0.245 121 P C -0.050 177.362 177.300 0.186 0.000 1.206 121 P CA 0.450 63.650 63.100 0.165 0.000 0.781 121 P CB 0.178 31.949 31.700 0.118 0.000 0.994 122 E N -1.335 119.016 120.200 0.251 0.000 2.449 122 E HA 0.323 4.676 4.350 0.004 0.000 0.278 122 E C -0.959 175.700 176.600 0.098 0.000 0.992 122 E CA -1.123 55.362 56.400 0.143 0.000 0.807 122 E CB 0.173 29.959 29.700 0.145 0.000 1.350 122 E HN -0.323 nan 8.360 nan 0.000 0.462 123 N N 1.088 119.755 118.700 -0.055 0.000 2.411 123 N HA 0.196 4.938 4.740 0.004 0.000 0.261 123 N C -0.355 175.149 175.510 -0.010 0.000 1.248 123 N CA 0.502 53.444 53.050 -0.180 0.000 0.885 123 N CB -0.067 37.980 38.487 -0.732 0.000 1.062 123 N HN 0.482 nan 8.380 nan 0.000 0.471 124 I N -1.922 118.771 120.570 0.205 0.000 2.894 124 I HA 0.497 4.669 4.170 0.004 0.000 0.302 124 I C -0.656 175.573 176.117 0.188 0.000 1.188 124 I CA -1.136 60.246 61.300 0.138 0.000 1.014 124 I CB 1.872 39.918 38.000 0.076 0.000 1.242 124 I HN -0.044 nan 8.210 nan 0.000 0.430 125 M N 4.981 124.612 119.600 0.051 0.000 2.188 125 M HA 0.564 5.047 4.480 0.004 0.000 0.357 125 M C -0.723 175.496 176.300 -0.135 0.000 1.204 125 M CA -0.240 54.982 55.300 -0.130 0.000 1.095 125 M CB 1.090 33.557 32.600 -0.221 0.000 1.604 125 M HN 0.569 nan 8.290 nan 0.000 0.464 126 L N 2.734 123.823 121.223 -0.223 0.000 2.323 126 L HA 0.702 5.045 4.340 0.004 0.000 0.265 126 L C -1.097 175.566 176.870 -0.344 0.000 1.012 126 L CA -0.634 54.164 54.840 -0.069 0.000 0.820 126 L CB 1.953 44.080 42.059 0.114 0.000 1.334 126 L HN 0.483 nan 8.230 nan 0.000 0.427 127 F N 0.313 120.322 119.950 0.098 0.000 2.577 127 F HA 0.710 5.239 4.527 0.004 0.000 0.318 127 F C -0.042 175.632 175.800 -0.209 0.000 1.065 127 F CA -0.709 57.265 58.000 -0.042 0.000 0.929 127 F CB 2.126 41.130 39.000 0.007 0.000 1.237 127 F HN 0.250 nan 8.300 nan 0.000 0.468 128 R N 0.156 120.486 120.500 -0.284 0.000 2.643 128 R HA 0.634 4.977 4.340 0.004 0.000 0.269 128 R C -1.103 174.758 176.300 -0.731 0.000 1.037 128 R CA -0.924 54.635 56.100 -0.901 0.000 0.894 128 R CB 2.382 32.358 30.300 -0.540 0.000 1.238 128 R HN 0.906 nan 8.270 nan 0.000 0.459 129 G N 1.469 109.730 108.800 -0.899 0.000 2.416 129 G HA2 0.505 4.468 3.960 0.004 0.000 0.329 129 G HA3 0.505 4.468 3.960 0.004 0.000 0.329 129 G C -1.142 173.636 174.900 -0.204 0.000 1.173 129 G CA -0.229 44.718 45.100 -0.254 0.000 0.929 129 G HN 0.494 nan 8.290 nan 0.000 0.475 130 D N 0.297 120.591 120.400 -0.177 0.000 2.661 130 D HA 0.268 4.911 4.640 0.004 0.000 0.228 130 D C -1.025 175.263 176.300 -0.020 0.000 1.183 130 D CA -0.429 53.487 54.000 -0.140 0.000 0.844 130 D CB 2.931 43.494 40.800 -0.395 0.000 1.555 130 D HN 0.232 nan 8.370 nan 0.000 0.453 131 D N 0.388 120.816 120.400 0.047 0.000 2.388 131 D HA 0.212 4.855 4.640 0.004 0.000 0.254 131 D C -1.489 174.885 176.300 0.123 0.000 1.111 131 D CA -1.563 52.486 54.000 0.082 0.000 0.993 131 D CB 1.081 41.933 40.800 0.087 0.000 1.118 131 D HN -0.045 nan 8.370 nan 0.000 0.502 132 P HA -0.074 nan 4.420 nan 0.000 0.221 132 P C 0.811 178.221 177.300 0.183 0.000 1.145 132 P CA 1.106 64.303 63.100 0.161 0.000 0.795 132 P CB 0.166 31.969 31.700 0.173 0.000 0.775 133 A N -1.298 121.624 122.820 0.169 0.000 2.121 133 A HA -0.212 4.110 4.320 0.004 0.000 0.218 133 A C 2.102 179.782 177.584 0.159 0.000 1.154 133 A CA 0.975 53.111 52.037 0.165 0.000 0.679 133 A CB -1.760 17.322 19.000 0.137 0.000 0.795 133 A HN 0.192 nan 8.150 nan 0.000 0.458 134 Y N 0.662 120.983 120.300 0.035 0.000 2.207 134 Y HA -0.175 4.377 4.550 0.004 0.000 0.287 134 Y C 1.673 177.531 175.900 -0.070 0.000 1.156 134 Y CA 1.888 59.979 58.100 -0.015 0.000 1.182 134 Y CB -0.256 38.169 38.460 -0.058 0.000 0.979 134 Y HN 0.239 nan 8.280 nan 0.000 0.521 135 L N -0.068 121.046 121.223 -0.181 0.000 2.376 135 L HA 0.177 4.520 4.340 0.004 0.000 0.219 135 L C 1.022 177.930 176.870 0.064 0.000 1.133 135 L CA 0.572 55.243 54.840 -0.282 0.000 0.816 135 L CB -0.852 40.887 42.059 -0.534 0.000 0.933 135 L HN 0.473 nan 8.230 nan 0.000 0.449 136 G N -1.204 107.689 108.800 0.155 0.000 2.334 136 G HA2 -0.116 3.846 3.960 0.004 0.000 0.566 136 G HA3 -0.116 3.846 3.960 0.004 0.000 0.566 136 G C 0.387 175.450 174.900 0.271 0.000 1.413 136 G CA -0.180 45.069 45.100 0.249 0.000 0.993 136 G HN -0.006 nan 8.290 nan 0.000 0.642 137 T N -1.964 112.699 114.554 0.182 0.000 2.915 137 T HA -0.026 4.327 4.350 0.004 0.000 0.269 137 T C 1.776 176.547 174.700 0.117 0.000 1.071 137 T CA 2.185 64.366 62.100 0.135 0.000 1.132 137 T CB -0.200 68.720 68.868 0.087 0.000 0.878 137 T HN 0.650 nan 8.240 nan 0.000 0.479 138 E N 1.164 121.429 120.200 0.108 0.000 2.118 138 E HA -0.027 4.326 4.350 0.004 0.000 0.195 138 E C 1.434 177.960 176.600 -0.123 0.000 0.992 138 E CA 1.209 57.578 56.400 -0.051 0.000 0.804 138 E CB -0.645 28.945 29.700 -0.182 0.000 0.741 138 E HN 0.667 nan 8.360 nan 0.000 0.458 139 F N 0.529 120.514 119.950 0.058 0.000 2.664 139 F HA 0.044 4.573 4.527 0.003 0.000 0.296 139 F C 2.308 178.150 175.800 0.069 0.000 1.125 139 F CA 0.123 58.166 58.000 0.072 0.000 1.444 139 F CB -0.048 39.013 39.000 0.101 0.000 1.114 139 F HN -0.072 nan 8.300 nan 0.000 0.576 140 Q N 1.520 121.451 119.800 0.219 0.000 2.007 140 Q HA -0.282 4.060 4.340 0.004 0.000 0.214 140 Q C 0.873 176.940 176.000 0.113 0.000 1.031 140 Q CA 2.391 58.282 55.803 0.146 0.000 0.886 140 Q CB -0.379 28.421 28.738 0.104 0.000 0.992 140 Q HN 0.251 nan 8.270 nan 0.000 0.415 141 N N -1.179 117.567 118.700 0.077 0.000 2.321 141 N HA 0.089 4.832 4.740 0.004 0.000 0.242 141 N C -0.038 175.500 175.510 0.048 0.000 1.141 141 N CA 0.813 53.897 53.050 0.057 0.000 0.864 141 N CB 1.115 39.625 38.487 0.038 0.000 1.100 141 N HN 0.562 nan 8.380 nan 0.000 0.510 142 T N -3.438 111.153 114.554 0.062 0.000 2.966 142 T HA 0.081 4.434 4.350 0.004 0.000 0.254 142 T C 1.564 176.322 174.700 0.096 0.000 0.961 142 T CA -0.166 61.959 62.100 0.040 0.000 0.915 142 T CB -0.087 68.756 68.868 -0.043 0.000 1.186 142 T HN -0.039 nan 8.240 nan 0.000 0.505 143 L N 1.096 122.424 121.223 0.175 0.000 2.131 143 L HA 0.419 4.761 4.340 0.004 0.000 0.210 143 L C 0.362 177.322 176.870 0.149 0.000 1.092 143 L CA 1.410 56.389 54.840 0.231 0.000 0.759 143 L CB -0.483 41.737 42.059 0.268 0.000 0.903 143 L HN 0.375 nan 8.230 nan 0.000 0.435 144 L N 0.209 121.496 121.223 0.106 0.000 2.317 144 L HA 0.328 4.671 4.340 0.004 0.000 0.281 144 L C -0.007 176.896 176.870 0.055 0.000 1.024 144 L CA -0.772 54.113 54.840 0.074 0.000 0.810 144 L CB 1.126 43.223 42.059 0.063 0.000 1.240 144 L HN 0.003 nan 8.230 nan 0.000 0.427 145 N N 0.546 119.272 118.700 0.043 0.000 2.399 145 N HA 0.095 4.837 4.740 0.004 0.000 0.250 145 N C -0.346 175.179 175.510 0.026 0.000 1.272 145 N CA -0.186 52.883 53.050 0.031 0.000 0.928 145 N CB 0.974 39.476 38.487 0.025 0.000 1.158 145 N HN 0.437 nan 8.380 nan 0.000 0.463 146 S N 1.778 117.491 115.700 0.021 0.000 2.700 146 S HA 0.091 4.564 4.470 0.004 0.000 0.321 146 S C 0.885 175.493 174.600 0.014 0.000 1.161 146 S CA -0.422 57.789 58.200 0.017 0.000 1.078 146 S CB -0.808 62.401 63.200 0.015 0.000 1.302 146 S HN 0.743 nan 8.310 nan 0.000 0.540 147 N N 1.509 120.216 118.700 0.013 0.000 2.462 147 N HA -0.080 4.663 4.740 0.004 0.000 0.297 147 N C 0.621 176.136 175.510 0.008 0.000 1.587 147 N CA 0.782 53.838 53.050 0.009 0.000 3.051 147 N CB -0.987 37.505 38.487 0.007 0.000 1.585 147 N HN 0.743 nan 8.380 nan 0.000 1.108 148 G N -0.078 108.729 108.800 0.012 0.000 2.259 148 G HA2 -0.244 3.719 3.960 0.004 0.000 0.217 148 G HA3 -0.244 3.719 3.960 0.004 0.000 0.217 148 G C 0.076 174.981 174.900 0.009 0.000 1.001 148 G CA 0.347 45.454 45.100 0.011 0.000 0.627 148 G HN 0.571 nan 8.290 nan 0.000 0.501 149 T N 3.203 117.760 114.554 0.005 0.000 2.930 149 T HA 0.453 4.805 4.350 0.004 0.000 0.306 149 T C 0.901 175.606 174.700 0.008 0.000 1.045 149 T CA 0.001 62.099 62.100 -0.003 0.000 1.134 149 T CB 1.072 69.938 68.868 -0.005 0.000 0.961 149 T HN 0.229 nan 8.240 nan 0.000 0.545 150 I N 3.645 124.211 120.570 -0.006 0.000 2.517 150 I HA 0.013 4.185 4.170 0.004 0.000 0.285 150 I C 1.245 177.384 176.117 0.037 0.000 1.106 150 I CA -0.062 61.248 61.300 0.017 0.000 1.402 150 I CB -0.387 37.593 38.000 -0.034 0.000 1.399 150 I HN 0.719 nan 8.210 nan 0.000 0.535 151 N N 6.179 124.926 118.700 0.078 0.000 2.414 151 N HA -0.078 4.665 4.740 0.004 0.000 0.268 151 N C 1.006 176.596 175.510 0.134 0.000 1.286 151 N CA 0.078 53.181 53.050 0.089 0.000 0.896 151 N CB 0.662 39.205 38.487 0.093 0.000 1.093 151 N HN 0.518 nan 8.380 nan 0.000 0.480 152 K N 2.182 122.648 120.400 0.110 0.000 2.365 152 K HA -0.061 4.262 4.320 0.004 0.000 0.199 152 K C 1.368 178.087 176.600 0.198 0.000 1.045 152 K CA 0.885 57.270 56.287 0.164 0.000 0.962 152 K CB 0.273 32.835 32.500 0.103 0.000 0.759 152 K HN 0.517 nan 8.250 nan 0.000 0.469 153 T N -0.033 114.602 114.554 0.135 0.000 2.937 153 T HA 0.021 4.373 4.350 0.004 0.000 0.260 153 T C 1.637 176.414 174.700 0.128 0.000 1.051 153 T CA 0.940 63.104 62.100 0.107 0.000 1.141 153 T CB 0.024 68.926 68.868 0.056 0.000 0.879 153 T HN 0.315 nan 8.240 nan 0.000 0.459 154 A N 1.036 123.952 122.820 0.161 0.000 1.902 154 A HA -0.046 4.277 4.320 0.004 0.000 0.217 154 A C 1.951 179.763 177.584 0.380 0.000 1.181 154 A CA 1.370 53.548 52.037 0.236 0.000 0.623 154 A CB -0.981 18.169 19.000 0.250 0.000 0.818 154 A HN 0.522 nan 8.150 nan 0.000 0.443 155 F N 1.055 121.111 119.950 0.177 0.000 2.161 155 F HA -0.155 4.373 4.527 0.002 0.000 0.300 155 F C 2.130 178.006 175.800 0.127 0.000 1.089 155 F CA 2.032 60.116 58.000 0.140 0.000 1.282 155 F CB -0.038 39.012 39.000 0.085 0.000 1.010 155 F HN 0.237 nan 8.300 nan 0.000 0.485 156 E N 0.512 120.717 120.200 0.008 0.000 2.107 156 E HA -0.145 4.208 4.350 0.004 0.000 0.191 156 E C 2.137 178.693 176.600 -0.073 0.000 0.982 156 E CA 0.937 57.268 56.400 -0.115 0.000 0.809 156 E CB -0.325 29.383 29.700 0.015 0.000 0.756 156 E HN 0.495 nan 8.360 nan 0.000 0.459 157 K N 0.605 121.037 120.400 0.054 0.000 2.211 157 K HA -0.005 4.318 4.320 0.004 0.000 0.203 157 K C 2.063 178.782 176.600 0.199 0.000 1.050 157 K CA 0.892 57.250 56.287 0.119 0.000 0.945 157 K CB 0.015 32.596 32.500 0.134 0.000 0.732 157 K HN 0.010 nan 8.250 nan 0.000 0.451 158 A N 1.865 124.788 122.820 0.173 0.000 1.897 158 A HA -0.142 4.180 4.320 0.004 0.000 0.215 158 A C 1.844 179.396 177.584 -0.053 0.000 1.181 158 A CA 1.225 53.262 52.037 -0.001 0.000 0.620 158 A CB -0.172 18.782 19.000 -0.075 0.000 0.821 158 A HN 0.131 nan 8.150 nan 0.000 0.443 159 K N -0.142 120.126 120.400 -0.221 0.000 2.063 159 K HA -0.122 4.201 4.320 0.004 0.000 0.208 159 K C 2.288 178.809 176.600 -0.133 0.000 1.048 159 K CA 1.222 57.382 56.287 -0.212 0.000 0.928 159 K CB -0.361 31.926 32.500 -0.355 0.000 0.713 159 K HN 0.434 nan 8.250 nan 0.000 0.442 160 A N 1.780 124.525 122.820 -0.124 0.000 1.933 160 A HA -0.213 4.110 4.320 0.004 0.000 0.218 160 A C 2.064 179.552 177.584 -0.160 0.000 1.175 160 A CA 1.675 53.646 52.037 -0.109 0.000 0.628 160 A CB -0.321 18.632 19.000 -0.078 0.000 0.814 160 A HN 0.236 nan 8.150 nan 0.000 0.444 161 K N -2.343 117.913 120.400 -0.239 0.000 2.103 161 K HA -0.016 4.307 4.320 0.004 0.000 0.204 161 K C 0.923 177.126 176.600 -0.663 0.000 1.052 161 K CA 1.433 57.412 56.287 -0.513 0.000 0.945 161 K CB -0.085 31.972 32.500 -0.738 0.000 0.722 161 K HN 0.437 nan 8.250 nan 0.000 0.443 162 F N -0.244 119.623 119.950 -0.139 0.000 2.747 162 F HA 0.206 4.736 4.527 0.004 0.000 0.305 162 F C 0.198 175.902 175.800 -0.161 0.000 1.065 162 F CA -0.772 57.132 58.000 -0.160 0.000 1.230 162 F CB 0.038 38.932 39.000 -0.176 0.000 1.027 162 F HN -0.121 nan 8.300 nan 0.000 0.607 163 L N 1.940 123.171 121.223 0.014 0.000 2.499 163 L HA 0.096 4.439 4.340 0.004 0.000 0.273 163 L C 0.935 177.760 176.870 -0.075 0.000 1.195 163 L CA 0.094 54.907 54.840 -0.044 0.000 0.882 163 L CB -0.312 41.712 42.059 -0.058 0.000 1.133 163 L HN 0.364 nan 8.230 nan 0.000 0.483 164 N N 1.962 120.583 118.700 -0.132 0.000 2.725 164 N HA -0.235 4.507 4.740 0.004 0.000 0.249 164 N C -1.082 174.375 175.510 -0.088 0.000 1.103 164 N CA 1.238 54.222 53.050 -0.111 0.000 0.707 164 N CB -0.593 37.922 38.487 0.046 0.000 1.043 164 N HN 0.727 nan 8.380 nan 0.000 0.553 165 K N -0.183 120.051 120.400 -0.276 0.000 2.385 165 K HA 0.342 4.664 4.320 0.004 0.000 0.248 165 K C -0.810 175.723 176.600 -0.111 0.000 0.955 165 K CA -0.938 55.294 56.287 -0.091 0.000 0.816 165 K CB 1.140 33.606 32.500 -0.056 0.000 1.250 165 K HN -0.033 nan 8.250 nan 0.000 0.434 166 D N 1.555 121.999 120.400 0.074 0.000 2.362 166 D HA 0.144 4.787 4.640 0.004 0.000 0.242 166 D C -0.236 175.973 176.300 -0.150 0.000 1.132 166 D CA 0.284 54.282 54.000 -0.002 0.000 0.907 166 D CB 0.751 41.560 40.800 0.015 0.000 1.195 166 D HN 0.289 nan 8.370 nan 0.000 0.429 167 R N 1.373 121.670 120.500 -0.338 0.000 2.564 167 R HA 0.464 4.807 4.340 0.004 0.000 0.284 167 R C -1.784 174.208 176.300 -0.514 0.000 1.031 167 R CA -0.855 54.990 56.100 -0.424 0.000 0.904 167 R CB 0.964 30.945 30.300 -0.531 0.000 1.199 167 R HN 0.295 nan 8.270 nan 0.000 0.443 168 L N 2.922 123.905 121.223 -0.400 0.000 2.289 168 L HA 0.502 4.845 4.340 0.004 0.000 0.285 168 L C -0.926 175.634 176.870 -0.516 0.000 1.049 168 L CA -0.080 54.479 54.840 -0.470 0.000 0.804 168 L CB 1.501 43.236 42.059 -0.540 0.000 1.195 168 L HN 0.698 nan 8.230 nan 0.000 0.428 169 E N 3.025 122.979 120.200 -0.410 0.000 2.165 169 E HA 0.247 4.599 4.350 0.004 0.000 0.266 169 E C -0.562 175.835 176.600 -0.338 0.000 0.889 169 E CA -0.142 56.107 56.400 -0.251 0.000 0.756 169 E CB 0.796 30.523 29.700 0.046 0.000 1.131 169 E HN 0.545 nan 8.360 nan 0.000 0.411 170 Y N 2.149 122.392 120.300 -0.096 0.000 2.395 170 Y HA 0.221 4.774 4.550 0.005 0.000 0.293 170 Y C 1.475 177.351 175.900 -0.039 0.000 1.123 170 Y CA 0.970 59.017 58.100 -0.088 0.000 1.227 170 Y CB -0.026 38.428 38.460 -0.011 0.000 1.012 170 Y HN 0.539 nan 8.280 nan 0.000 0.552 171 G N -1.588 107.298 108.800 0.143 0.000 2.547 171 G HA2 0.293 4.256 3.960 0.004 0.000 0.291 171 G HA3 0.293 4.256 3.960 0.004 0.000 0.291 171 G C -1.188 173.719 174.900 0.012 0.000 1.211 171 G CA -0.591 44.588 45.100 0.132 0.000 0.950 171 G HN 0.063 nan 8.290 nan 0.000 0.504 172 Y N -1.077 119.324 120.300 0.168 0.000 2.357 172 Y HA 0.349 4.901 4.550 0.004 0.000 0.340 172 Y C 0.881 176.850 175.900 0.115 0.000 1.260 172 Y CA 0.177 58.324 58.100 0.078 0.000 1.425 172 Y CB 0.761 39.191 38.460 -0.049 0.000 1.326 172 Y HN 0.117 nan 8.280 nan 0.000 0.580 173 I N 1.612 122.296 120.570 0.189 0.000 2.382 173 I HA 0.224 4.397 4.170 0.004 0.000 0.286 173 I C -0.630 175.572 176.117 0.142 0.000 1.002 173 I CA -0.446 60.913 61.300 0.099 0.000 1.135 173 I CB 1.250 39.178 38.000 -0.120 0.000 1.288 173 I HN 0.482 nan 8.210 nan 0.000 0.448 174 S N 4.389 120.221 115.700 0.220 0.000 2.452 174 S HA 0.525 4.998 4.470 0.004 0.000 0.284 174 S C 0.228 174.979 174.600 0.250 0.000 1.171 174 S CA -0.591 57.777 58.200 0.280 0.000 1.064 174 S CB 1.043 64.460 63.200 0.362 0.000 0.967 174 S HN 0.780 nan 8.310 nan 0.000 0.484 175 T N -0.234 114.476 114.554 0.260 0.000 2.864 175 T HA 0.764 5.116 4.350 0.004 0.000 0.289 175 T C -0.349 174.600 174.700 0.416 0.000 1.082 175 T CA -0.840 61.425 62.100 0.275 0.000 1.009 175 T CB 1.791 70.771 68.868 0.187 0.000 1.234 175 T HN 0.390 nan 8.240 nan 0.000 0.526 176 S N -0.744 115.246 115.700 0.482 0.000 2.600 176 S HA 0.530 5.002 4.470 0.004 0.000 0.300 176 S C 0.872 175.730 174.600 0.430 0.000 1.087 176 S CA -1.023 57.435 58.200 0.429 0.000 0.965 176 S CB 0.973 64.440 63.200 0.445 0.000 1.089 176 S HN 0.706 nan 8.310 nan 0.000 0.496 177 L N 1.971 123.412 121.223 0.364 0.000 2.362 177 L HA 0.145 4.487 4.340 0.004 0.000 0.219 177 L C 0.607 177.731 176.870 0.425 0.000 1.134 177 L CA 0.869 55.937 54.840 0.380 0.000 0.807 177 L CB -0.252 41.931 42.059 0.207 0.000 0.927 177 L HN 0.516 nan 8.230 nan 0.000 0.447 178 M N -1.904 117.857 119.600 0.269 0.000 2.667 178 M HA 0.225 4.708 4.480 0.004 0.000 0.286 178 M C -0.598 175.619 176.300 -0.138 0.000 1.270 178 M CA -0.690 54.583 55.300 -0.046 0.000 0.826 178 M CB 1.855 34.439 32.600 -0.026 0.000 1.743 178 M HN -0.295 nan 8.290 nan 0.000 0.460 179 N N 1.668 120.104 118.700 -0.439 0.000 2.968 179 N HA 0.311 5.053 4.740 0.004 0.000 0.271 179 N C -0.990 174.499 175.510 -0.034 0.000 1.174 179 N CA -0.352 52.589 53.050 -0.182 0.000 1.096 179 N CB -0.110 38.197 38.487 -0.300 0.000 1.403 179 N HN 0.493 nan 8.380 nan 0.000 0.522 180 V N 0.274 120.219 119.914 0.052 0.000 3.264 180 V HA 0.286 4.409 4.120 0.004 0.000 0.304 180 V C 1.480 177.558 176.094 -0.027 0.000 1.086 180 V CA -0.376 61.919 62.300 -0.009 0.000 1.090 180 V CB 0.707 32.506 31.823 -0.040 0.000 1.112 180 V HN 0.373 nan 8.190 nan 0.000 0.472 181 S N -0.196 115.471 115.700 -0.056 0.000 2.383 181 S HA -0.240 4.233 4.470 0.004 0.000 0.229 181 S C 1.761 176.318 174.600 -0.072 0.000 1.030 181 S CA 1.990 60.161 58.200 -0.049 0.000 1.002 181 S CB -0.559 62.611 63.200 -0.049 0.000 0.829 181 S HN 0.955 nan 8.310 nan 0.000 0.467 182 Q N -0.459 119.240 119.800 -0.169 0.000 2.152 182 Q HA -0.189 4.154 4.340 0.004 0.000 0.206 182 Q C 1.262 177.160 176.000 -0.169 0.000 0.985 182 Q CA 1.563 57.213 55.803 -0.255 0.000 0.863 182 Q CB -0.117 28.331 28.738 -0.484 0.000 0.904 182 Q HN 0.539 nan 8.270 nan 0.000 0.422 183 F N -0.739 119.211 119.950 0.000 0.000 2.437 183 F HA 0.298 4.828 4.527 0.005 0.000 0.288 183 F C 2.296 178.086 175.800 -0.016 0.000 1.085 183 F CA 0.323 58.321 58.000 -0.003 0.000 1.430 183 F CB -0.948 38.059 39.000 0.013 0.000 1.120 183 F HN 0.107 nan 8.300 nan 0.000 0.556 184 A N 0.383 123.293 122.820 0.150 0.000 1.940 184 A HA -0.075 4.248 4.320 0.004 0.000 0.219 184 A C 2.466 180.078 177.584 0.046 0.000 1.176 184 A CA 1.807 53.887 52.037 0.070 0.000 0.631 184 A CB -1.518 17.496 19.000 0.023 0.000 0.814 184 A HN 0.369 nan 8.150 nan 0.000 0.446 185 G N -0.924 107.903 108.800 0.045 0.000 2.776 185 G HA2 0.064 4.026 3.960 0.004 0.000 0.209 185 G HA3 0.064 4.026 3.960 0.004 0.000 0.209 185 G C 0.882 175.804 174.900 0.037 0.000 1.145 185 G CA -0.258 44.861 45.100 0.031 0.000 0.791 185 G HN 0.504 nan 8.290 nan 0.000 0.530 186 R N 0.020 120.552 120.500 0.053 0.000 2.528 186 R HA 0.235 4.578 4.340 0.004 0.000 0.271 186 R C -1.410 174.904 176.300 0.024 0.000 1.056 186 R CA -1.701 54.427 56.100 0.046 0.000 1.117 186 R CB 1.024 31.363 30.300 0.064 0.000 1.085 186 R HN -0.053 nan 8.270 nan 0.000 0.530 187 P HA -0.039 nan 4.420 nan 0.000 0.223 187 P C 0.077 177.379 177.300 0.003 0.000 1.151 187 P CA 1.306 64.419 63.100 0.020 0.000 0.787 187 P CB 0.384 32.110 31.700 0.043 0.000 0.788 188 I N 0.789 121.345 120.570 -0.023 0.000 2.418 188 I HA 0.268 4.441 4.170 0.004 0.000 0.287 188 I C -0.102 175.938 176.117 -0.129 0.000 1.008 188 I CA -1.054 60.208 61.300 -0.065 0.000 1.104 188 I CB 2.009 39.964 38.000 -0.074 0.000 1.264 188 I HN -0.290 nan 8.210 nan 0.000 0.438 189 I N 4.942 125.441 120.570 -0.118 0.000 2.359 189 I HA 0.362 4.535 4.170 0.004 0.000 0.294 189 I C 0.221 176.200 176.117 -0.231 0.000 0.987 189 I CA -0.276 60.938 61.300 -0.145 0.000 1.225 189 I CB 1.430 39.400 38.000 -0.050 0.000 1.366 189 I HN 0.485 nan 8.210 nan 0.000 0.466 190 T N 6.715 121.044 114.554 -0.376 0.000 2.797 190 T HA 0.408 4.761 4.350 0.004 0.000 0.279 190 T C 0.045 174.364 174.700 -0.635 0.000 0.991 190 T CA -0.828 60.912 62.100 -0.600 0.000 0.979 190 T CB 1.444 69.745 68.868 -0.944 0.000 0.943 190 T HN 0.349 nan 8.240 nan 0.000 0.444 191 K N 3.107 123.124 120.400 -0.638 0.000 2.367 191 K HA 0.397 4.719 4.320 0.004 0.000 0.263 191 K C -1.168 175.032 176.600 -0.667 0.000 1.000 191 K CA -0.540 55.349 56.287 -0.663 0.000 0.891 191 K CB 1.097 33.335 32.500 -0.436 0.000 1.117 191 K HN 0.402 nan 8.250 nan 0.000 0.443 192 F N 2.095 121.765 119.950 -0.465 0.000 2.408 192 F HA 0.271 4.801 4.527 0.005 0.000 0.344 192 F C 0.713 176.294 175.800 -0.364 0.000 1.112 192 F CA -0.634 57.145 58.000 -0.368 0.000 1.096 192 F CB 1.111 39.916 39.000 -0.325 0.000 1.129 192 F HN 0.119 nan 8.300 nan 0.000 0.486 193 K N 3.164 123.451 120.400 -0.187 0.000 2.267 193 K HA 0.512 4.834 4.320 0.004 0.000 0.282 193 K C -1.129 175.405 176.600 -0.110 0.000 1.078 193 K CA -0.464 55.537 56.287 -0.476 0.000 0.903 193 K CB 1.384 33.299 32.500 -0.975 0.000 1.111 193 K HN 0.326 nan 8.250 nan 0.000 0.475 194 V N 3.012 123.011 119.914 0.142 0.000 2.378 194 V HA 0.321 4.444 4.120 0.004 0.000 0.288 194 V C 0.124 176.424 176.094 0.344 0.000 1.016 194 V CA -0.993 61.431 62.300 0.206 0.000 0.840 194 V CB 1.276 33.181 31.823 0.136 0.000 0.994 194 V HN 0.873 nan 8.190 nan 0.000 0.431 195 A N 4.498 127.487 122.820 0.282 0.000 2.407 195 A HA 0.418 4.741 4.320 0.004 0.000 0.248 195 A C 0.442 178.091 177.584 0.109 0.000 1.082 195 A CA -0.292 51.858 52.037 0.187 0.000 0.785 195 A CB 0.193 19.279 19.000 0.145 0.000 1.020 195 A HN 0.892 nan 8.150 nan 0.000 0.489 196 K N 0.700 121.128 120.400 0.047 0.000 2.569 196 K HA 0.172 4.495 4.320 0.004 0.000 0.280 196 K C 1.218 177.860 176.600 0.071 0.000 0.984 196 K CA 1.389 57.715 56.287 0.064 0.000 1.064 196 K CB -0.235 32.280 32.500 0.025 0.000 0.866 196 K HN 1.762 nan 8.250 nan 0.000 0.492 197 G N 2.077 110.930 108.800 0.089 0.000 2.199 197 G HA2 -0.268 3.694 3.960 0.004 0.000 0.254 197 G HA3 -0.268 3.694 3.960 0.004 0.000 0.254 197 G C 0.018 174.965 174.900 0.077 0.000 0.982 197 G CA 0.343 45.488 45.100 0.075 0.000 0.632 197 G HN 0.655 nan 8.290 nan 0.000 0.529 198 S N 0.597 116.351 115.700 0.089 0.000 2.585 198 S HA 0.430 4.902 4.470 0.004 0.000 0.273 198 S C 0.623 175.275 174.600 0.087 0.000 1.339 198 S CA -0.204 58.041 58.200 0.074 0.000 1.028 198 S CB 0.899 64.144 63.200 0.075 0.000 0.906 198 S HN 0.446 nan 8.310 nan 0.000 0.528 199 K N 1.649 122.079 120.400 0.051 0.000 2.416 199 K HA 0.460 4.783 4.320 0.004 0.000 0.283 199 K C -0.388 176.278 176.600 0.110 0.000 1.037 199 K CA 0.071 56.407 56.287 0.082 0.000 0.995 199 K CB 0.455 32.934 32.500 -0.034 0.000 0.938 199 K HN 0.641 nan 8.250 nan 0.000 0.475 200 A N 2.046 125.023 122.820 0.261 0.000 2.549 200 A HA 0.493 4.816 4.320 0.004 0.000 0.306 200 A C -0.787 176.977 177.584 0.299 0.000 1.053 200 A CA -0.615 51.594 52.037 0.287 0.000 0.892 200 A CB 1.014 20.162 19.000 0.247 0.000 1.329 200 A HN 0.708 nan 8.150 nan 0.000 0.388 201 G N 0.508 109.489 108.800 0.301 0.000 2.530 201 G HA2 0.547 4.509 3.960 0.004 0.000 0.316 201 G HA3 0.547 4.509 3.960 0.004 0.000 0.316 201 G C -1.142 173.970 174.900 0.354 0.000 1.298 201 G CA -0.534 44.683 45.100 0.194 0.000 0.948 201 G HN 1.092 nan 8.290 nan 0.000 0.486 202 Y N 4.373 124.921 120.300 0.414 0.000 2.556 202 Y HA 0.365 4.917 4.550 0.004 0.000 0.352 202 Y C 1.364 177.425 175.900 0.269 0.000 1.006 202 Y CA -0.895 57.391 58.100 0.310 0.000 1.277 202 Y CB 0.706 39.315 38.460 0.248 0.000 1.136 202 Y HN 0.513 nan 8.280 nan 0.000 0.523 203 I N 0.450 120.939 120.570 -0.135 0.000 3.956 203 I HA 0.137 4.310 4.170 0.004 0.000 0.333 203 I C 0.917 176.884 176.117 -0.250 0.000 1.302 203 I CA 0.114 61.359 61.300 -0.091 0.000 1.122 203 I CB 0.217 38.204 38.000 -0.021 0.000 1.013 203 I HN 0.352 nan 8.210 nan 0.000 0.405 204 D N 3.284 123.388 120.400 -0.494 0.000 2.158 204 D HA -0.109 4.534 4.640 0.004 0.000 0.197 204 D C -0.373 175.743 176.300 -0.307 0.000 0.995 204 D CA 1.660 55.432 54.000 -0.380 0.000 0.846 204 D CB -1.280 39.267 40.800 -0.421 0.000 0.941 204 D HN 0.391 nan 8.370 nan 0.000 0.456 205 P HA 0.018 nan 4.420 nan 0.000 0.226 205 P C 1.514 178.550 177.300 -0.440 0.000 1.153 205 P CA 0.613 63.412 63.100 -0.502 0.000 0.777 205 P CB 0.046 31.157 31.700 -0.982 0.000 0.794 206 I N -2.335 118.043 120.570 -0.321 0.000 2.584 206 I HA -0.006 4.166 4.170 0.004 0.000 0.255 206 I C 0.920 176.971 176.117 -0.111 0.000 1.145 206 I CA 0.744 61.967 61.300 -0.128 0.000 1.462 206 I CB 0.098 38.096 38.000 -0.005 0.000 1.102 206 I HN -0.110 nan 8.210 nan 0.000 0.433 207 S N -0.151 115.464 115.700 -0.141 0.000 2.668 207 S HA 0.571 5.043 4.470 0.004 0.000 0.277 207 S C 0.461 174.928 174.600 -0.223 0.000 1.170 207 S CA -0.377 57.731 58.200 -0.152 0.000 0.994 207 S CB 1.588 64.773 63.200 -0.026 0.000 1.051 207 S HN 0.185 nan 8.310 nan 0.000 0.484 208 A N 3.846 126.441 122.820 -0.375 0.000 2.178 208 A HA 0.116 4.439 4.320 0.004 0.000 0.218 208 A C 0.907 178.294 177.584 -0.328 0.000 1.157 208 A CA 1.192 52.998 52.037 -0.384 0.000 0.689 208 A CB -0.657 18.064 19.000 -0.465 0.000 0.787 208 A HN 0.784 nan 8.150 nan 0.000 0.465 209 F N -0.041 119.875 119.950 -0.056 0.000 2.743 209 F HA 0.381 4.910 4.527 0.004 0.000 0.297 209 F C 1.605 177.369 175.800 -0.061 0.000 1.131 209 F CA -0.538 57.428 58.000 -0.057 0.000 1.426 209 F CB -0.790 38.178 39.000 -0.053 0.000 1.116 209 F HN 0.173 nan 8.300 nan 0.000 0.583 210 A N 0.826 123.681 122.820 0.059 0.000 2.520 210 A HA 0.437 4.760 4.320 0.004 0.000 0.235 210 A C 1.199 178.774 177.584 -0.016 0.000 1.065 210 A CA 0.256 52.301 52.037 0.015 0.000 0.764 210 A CB -0.470 18.500 19.000 -0.051 0.000 1.002 210 A HN 0.340 nan 8.150 nan 0.000 0.502 211 G N -0.213 108.575 108.800 -0.020 0.000 2.699 211 G HA2 0.533 4.496 3.960 0.004 0.000 0.246 211 G HA3 0.533 4.496 3.960 0.004 0.000 0.246 211 G C 0.507 175.364 174.900 -0.071 0.000 1.219 211 G CA 0.089 45.149 45.100 -0.066 0.000 0.866 211 G HN 1.663 nan 8.290 nan 0.000 0.572 212 A N 0.090 122.862 122.820 -0.081 0.000 2.492 212 A HA 0.442 4.764 4.320 0.004 0.000 0.254 212 A C 1.212 178.795 177.584 -0.001 0.000 1.091 212 A CA -0.055 51.953 52.037 -0.049 0.000 0.768 212 A CB -0.415 18.556 19.000 -0.048 0.000 1.028 212 A HN 1.505 nan 8.150 nan 0.000 0.498 213 L N -0.177 121.057 121.223 0.017 0.000 3.843 213 L HA -0.202 4.140 4.340 0.004 0.000 0.411 213 L C 0.612 177.554 176.870 0.120 0.000 1.205 213 L CA 0.799 55.717 54.840 0.130 0.000 0.945 213 L CB -1.901 40.266 42.059 0.181 0.000 1.929 213 L HN 0.964 nan 8.230 nan 0.000 0.934 214 E N 1.386 121.577 120.200 -0.016 0.000 2.366 214 E HA 0.194 4.546 4.350 0.004 0.000 0.266 214 E C 0.168 176.831 176.600 0.106 0.000 1.015 214 E CA -0.103 56.340 56.400 0.071 0.000 0.906 214 E CB 0.545 30.267 29.700 0.038 0.000 0.979 214 E HN 0.126 nan 8.360 nan 0.000 0.443 215 M N 5.519 125.259 119.600 0.233 0.000 2.114 215 M HA 0.246 4.728 4.480 0.004 0.000 0.332 215 M C -0.891 175.548 176.300 0.232 0.000 1.014 215 M CA -1.032 54.434 55.300 0.277 0.000 0.956 215 M CB 0.972 33.776 32.600 0.341 0.000 1.551 215 M HN 0.494 nan 8.290 nan 0.000 0.427 216 L N 5.284 126.646 121.223 0.232 0.000 2.292 216 L HA 0.587 4.930 4.340 0.004 0.000 0.284 216 L C -1.175 175.890 176.870 0.324 0.000 1.065 216 L CA -0.024 54.963 54.840 0.245 0.000 0.806 216 L CB 0.696 42.865 42.059 0.183 0.000 1.175 216 L HN 0.630 nan 8.230 nan 0.000 0.431 217 L N 6.743 128.064 121.223 0.164 0.000 2.334 217 L HA 0.624 4.967 4.340 0.004 0.000 0.273 217 L C -2.083 174.632 176.870 -0.257 0.000 1.013 217 L CA -2.039 52.757 54.840 -0.074 0.000 0.816 217 L CB 1.889 43.847 42.059 -0.169 0.000 1.278 217 L HN 0.511 nan 8.230 nan 0.000 0.431 218 P HA 0.057 nan 4.420 nan 0.000 0.270 218 P C -0.940 176.153 177.300 -0.346 0.000 1.223 218 P CA -0.436 62.187 63.100 -0.796 0.000 0.785 218 P CB 0.538 31.695 31.700 -0.905 0.000 0.923 219 R N 1.538 121.760 120.500 -0.464 0.000 2.801 219 R HA 0.059 4.401 4.340 0.004 0.000 0.273 219 R C 0.465 176.667 176.300 -0.164 0.000 1.080 219 R CA -0.187 55.612 56.100 -0.501 0.000 1.197 219 R CB -0.367 29.348 30.300 -0.975 0.000 1.109 219 R HN 0.601 nan 8.270 nan 0.000 0.535 220 H N -0.882 118.070 119.070 -0.196 0.000 2.770 220 H HA -0.125 4.434 4.556 0.005 0.000 0.309 220 H C -1.070 174.174 175.328 -0.141 0.000 1.206 220 H CA 0.973 56.939 56.048 -0.137 0.000 1.147 220 H CB -0.814 28.898 29.762 -0.084 0.000 1.422 220 H HN 0.651 nan 8.280 nan 0.000 0.420 221 S N 0.190 115.821 115.700 -0.114 0.000 2.565 221 S HA 0.432 4.905 4.470 0.004 0.000 0.290 221 S C 0.435 174.988 174.600 -0.078 0.000 1.150 221 S CA -0.527 57.626 58.200 -0.079 0.000 1.058 221 S CB 2.305 65.451 63.200 -0.090 0.000 1.032 221 S HN 0.303 nan 8.310 nan 0.000 0.510 222 T N 3.058 117.586 114.554 -0.045 0.000 2.797 222 T HA 0.578 4.931 4.350 0.004 0.000 0.279 222 T C -1.037 173.697 174.700 0.056 0.000 0.991 222 T CA -0.426 61.628 62.100 -0.078 0.000 0.979 222 T CB 0.319 69.140 68.868 -0.077 0.000 0.943 222 T HN 0.565 nan 8.240 nan 0.000 0.444 223 Y N -0.060 120.243 120.300 0.005 0.000 2.536 223 Y HA 0.629 5.181 4.550 0.004 0.000 0.347 223 Y C -0.348 175.618 175.900 0.111 0.000 1.000 223 Y CA -1.385 56.757 58.100 0.071 0.000 1.051 223 Y CB 1.176 39.715 38.460 0.132 0.000 1.259 223 Y HN 0.599 nan 8.280 nan 0.000 0.468 224 H N 3.827 122.998 119.070 0.167 0.000 2.488 224 H HA 0.438 4.996 4.556 0.004 0.000 0.322 224 H C -0.940 174.471 175.328 0.139 0.000 1.078 224 H CA -0.665 55.433 56.048 0.083 0.000 1.260 224 H CB 1.178 30.968 29.762 0.047 0.000 1.425 224 H HN 0.784 nan 8.280 nan 0.000 0.471 225 I N 5.788 126.158 120.570 -0.333 0.000 2.294 225 I HA -0.049 4.123 4.170 0.004 0.000 0.295 225 I C 0.521 176.472 176.117 -0.276 0.000 1.098 225 I CA -0.238 60.956 61.300 -0.177 0.000 1.277 225 I CB 0.774 38.717 38.000 -0.096 0.000 1.434 225 I HN 0.631 nan 8.210 nan 0.000 0.498 226 D N 3.816 124.163 120.400 -0.088 0.000 2.194 226 D HA -0.025 4.618 4.640 0.004 0.000 0.204 226 D C 0.341 176.633 176.300 -0.013 0.000 0.964 226 D CA 1.230 55.230 54.000 0.000 0.000 0.846 226 D CB 0.337 41.166 40.800 0.049 0.000 0.962 226 D HN 0.559 nan 8.370 nan 0.000 0.490 227 D N -1.046 119.336 120.400 -0.030 0.000 2.769 227 D HA 0.303 4.946 4.640 0.004 0.000 0.219 227 D C -1.555 174.746 176.300 0.002 0.000 1.245 227 D CA -0.451 53.545 54.000 -0.008 0.000 0.801 227 D CB 1.584 42.384 40.800 0.001 0.000 1.598 227 D HN -0.276 nan 8.370 nan 0.000 0.485 228 M N 3.166 122.793 119.600 0.045 0.000 2.165 228 M HA 0.482 4.965 4.480 0.004 0.000 0.283 228 M C -0.697 175.768 176.300 0.274 0.000 0.978 228 M CA -0.666 54.705 55.300 0.118 0.000 0.948 228 M CB 2.255 34.897 32.600 0.071 0.000 1.599 228 M HN 0.420 nan 8.290 nan 0.000 0.450 229 R N 2.435 123.082 120.500 0.245 0.000 2.836 229 R HA 0.877 5.219 4.340 0.004 0.000 0.269 229 R C -1.710 174.565 176.300 -0.043 0.000 1.010 229 R CA -1.043 55.170 56.100 0.189 0.000 0.930 229 R CB 1.636 31.983 30.300 0.078 0.000 1.218 229 R HN 0.596 nan 8.270 nan 0.000 0.473 230 L N 1.729 122.794 121.223 -0.263 0.000 2.357 230 L HA 0.337 4.680 4.340 0.004 0.000 0.273 230 L C 0.635 177.413 176.870 -0.154 0.000 1.080 230 L CA -0.789 53.853 54.840 -0.330 0.000 0.803 230 L CB 1.757 43.541 42.059 -0.459 0.000 1.174 230 L HN 0.929 nan 8.230 nan 0.000 0.443 231 S N 0.765 116.393 115.700 -0.119 0.000 2.596 231 S HA 0.095 4.567 4.470 0.004 0.000 0.260 231 S C 1.180 175.738 174.600 -0.070 0.000 1.336 231 S CA -0.409 57.747 58.200 -0.073 0.000 0.993 231 S CB 1.175 64.341 63.200 -0.055 0.000 0.923 231 S HN 0.624 nan 8.310 nan 0.000 0.567 232 S N 1.857 117.529 115.700 -0.047 0.000 2.369 232 S HA -0.208 4.265 4.470 0.004 0.000 0.225 232 S C 1.477 176.053 174.600 -0.041 0.000 1.043 232 S CA 1.979 60.156 58.200 -0.039 0.000 1.074 232 S CB -1.073 62.110 63.200 -0.027 0.000 0.962 232 S HN 0.949 nan 8.310 nan 0.000 0.433 233 D N 0.751 121.128 120.400 -0.038 0.000 2.265 233 D HA 0.076 4.719 4.640 0.004 0.000 0.208 233 D C 1.401 177.674 176.300 -0.046 0.000 0.977 233 D CA 0.915 54.894 54.000 -0.035 0.000 0.871 233 D CB -0.968 39.815 40.800 -0.028 0.000 0.925 233 D HN 0.548 nan 8.370 nan 0.000 0.485 234 G N 0.095 108.854 108.800 -0.068 0.000 2.160 234 G HA2 -0.380 3.583 3.960 0.004 0.000 0.251 234 G HA3 -0.380 3.583 3.960 0.004 0.000 0.251 234 G C 0.859 175.713 174.900 -0.078 0.000 1.008 234 G CA 0.519 45.562 45.100 -0.094 0.000 0.724 234 G HN 0.447 nan 8.290 nan 0.000 0.514 235 K N -0.864 119.501 120.400 -0.057 0.000 2.354 235 K HA 0.167 4.489 4.320 0.004 0.000 0.194 235 K C 1.003 177.584 176.600 -0.032 0.000 1.038 235 K CA 0.363 56.629 56.287 -0.035 0.000 1.052 235 K CB 0.473 32.961 32.500 -0.021 0.000 0.861 235 K HN 0.545 nan 8.250 nan 0.000 0.535 236 Q N 0.410 120.179 119.800 -0.051 0.000 2.423 236 Q HA 0.444 4.787 4.340 0.004 0.000 0.278 236 Q C -1.052 174.908 176.000 -0.066 0.000 1.097 236 Q CA -0.649 55.130 55.803 -0.041 0.000 0.809 236 Q CB 2.775 31.493 28.738 -0.033 0.000 1.391 236 Q HN 0.032 nan 8.270 nan 0.000 0.428 237 I N 2.557 123.112 120.570 -0.026 0.000 2.315 237 I HA 0.238 4.410 4.170 0.004 0.000 0.291 237 I C -0.491 175.620 176.117 -0.009 0.000 1.006 237 I CA -0.608 60.697 61.300 0.007 0.000 1.265 237 I CB 0.820 38.893 38.000 0.121 0.000 1.387 237 I HN 0.351 nan 8.210 nan 0.000 0.475 238 I N 7.869 128.432 120.570 -0.010 0.000 2.291 238 I HA 0.335 4.507 4.170 0.004 0.000 0.290 238 I C 0.142 176.241 176.117 -0.031 0.000 1.050 238 I CA -0.222 61.059 61.300 -0.031 0.000 1.245 238 I CB 0.334 38.320 38.000 -0.024 0.000 1.405 238 I HN 0.411 nan 8.210 nan 0.000 0.478 239 I N 5.733 126.246 120.570 -0.094 0.000 2.336 239 I HA 0.263 4.435 4.170 0.004 0.000 0.292 239 I C 0.370 176.364 176.117 -0.206 0.000 0.991 239 I CA -0.196 61.031 61.300 -0.123 0.000 1.227 239 I CB 1.532 39.443 38.000 -0.149 0.000 1.366 239 I HN 0.443 nan 8.210 nan 0.000 0.466 240 T N 5.719 120.179 114.554 -0.156 0.000 2.771 240 T HA 0.727 5.079 4.350 0.004 0.000 0.281 240 T C -0.249 174.357 174.700 -0.157 0.000 0.982 240 T CA -0.482 61.506 62.100 -0.187 0.000 0.978 240 T CB 1.470 70.266 68.868 -0.120 0.000 0.930 240 T HN 0.721 nan 8.240 nan 0.000 0.447 241 A N 2.595 125.298 122.820 -0.195 0.000 2.527 241 A HA 0.839 5.161 4.320 0.004 0.000 0.293 241 A C -0.394 177.205 177.584 0.024 0.000 1.117 241 A CA -0.842 51.178 52.037 -0.029 0.000 0.723 241 A CB 1.600 20.638 19.000 0.063 0.000 1.313 241 A HN 0.613 nan 8.150 nan 0.000 0.411 242 T N 1.903 116.538 114.554 0.134 0.000 2.791 242 T HA 0.451 4.804 4.350 0.004 0.000 0.288 242 T C -0.170 174.642 174.700 0.188 0.000 0.999 242 T CA -0.170 61.989 62.100 0.099 0.000 0.952 242 T CB 0.689 69.608 68.868 0.085 0.000 0.938 242 T HN 0.623 nan 8.240 nan 0.000 0.444 243 M N 3.755 123.434 119.600 0.133 0.000 2.228 243 M HA 0.376 4.859 4.480 0.004 0.000 0.351 243 M C 0.312 176.664 176.300 0.087 0.000 1.233 243 M CA 0.257 55.616 55.300 0.098 0.000 1.129 243 M CB 0.216 32.796 32.600 -0.034 0.000 1.604 243 M HN 0.621 nan 8.290 nan 0.000 0.457 244 M N 3.679 123.327 119.600 0.081 0.000 2.496 244 M HA 0.353 4.836 4.480 0.004 0.000 0.330 244 M C 0.613 176.925 176.300 0.019 0.000 1.133 244 M CA 0.183 55.513 55.300 0.051 0.000 0.964 244 M CB 0.047 32.678 32.600 0.051 0.000 1.401 244 M HN 0.987 nan 8.290 nan 0.000 0.520 245 G N 0.751 109.549 108.800 -0.003 0.000 2.741 245 G HA2 -0.225 3.738 3.960 0.004 0.000 0.222 245 G HA3 -0.225 3.738 3.960 0.004 0.000 0.222 245 G C -0.458 174.418 174.900 -0.040 0.000 1.364 245 G CA -0.223 44.857 45.100 -0.033 0.000 0.866 245 G HN 0.290 nan 8.290 nan 0.000 0.555 246 T N -1.265 113.258 114.554 -0.050 0.000 2.908 246 T HA 0.736 5.089 4.350 0.004 0.000 0.290 246 T C 1.250 175.943 174.700 -0.011 0.000 1.034 246 T CA 0.698 62.774 62.100 -0.040 0.000 1.010 246 T CB 1.493 70.302 68.868 -0.099 0.000 1.068 246 T HN 2.009 nan 8.240 nan 0.000 0.481 247 A N 3.298 126.133 122.820 0.025 0.000 2.178 247 A HA 0.404 4.727 4.320 0.004 0.000 0.211 247 A C 0.764 178.312 177.584 -0.061 0.000 1.157 247 A CA 0.242 52.277 52.037 -0.003 0.000 0.780 247 A CB -0.381 18.640 19.000 0.035 0.000 0.828 247 A HN 0.749 nan 8.150 nan 0.000 0.476 248 I N 2.031 122.562 120.570 -0.065 0.000 2.307 248 I HA 0.170 4.343 4.170 0.004 0.000 0.287 248 I C -0.792 175.311 176.117 -0.024 0.000 1.054 248 I CA -0.282 60.979 61.300 -0.065 0.000 1.218 248 I CB 0.632 38.588 38.000 -0.073 0.000 1.398 248 I HN 0.150 nan 8.210 nan 0.000 0.475 249 N N 8.075 126.765 118.700 -0.017 0.000 2.841 249 N HA 0.315 5.057 4.740 0.004 0.000 0.257 249 N C -2.384 173.131 175.510 0.008 0.000 1.396 249 N CA -1.012 52.039 53.050 0.002 0.000 0.823 249 N CB 1.075 39.560 38.487 -0.003 0.000 1.162 249 N HN 0.345 nan 8.380 nan 0.000 0.503 250 P HA 0.160 nan 4.420 nan 0.000 0.272 250 P C 0.445 177.757 177.300 0.020 0.000 1.230 250 P CA -0.068 63.045 63.100 0.021 0.000 0.788 250 P CB 1.658 33.379 31.700 0.035 0.000 0.949 251 K N 0.000 120.408 120.400 0.014 0.000 2.780 251 K HA 0.000 4.323 4.320 0.004 0.000 0.191 251 K CA 0.000 56.294 56.287 0.012 0.000 0.838 251 K CB 0.000 32.505 32.500 0.008 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543