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 2c8a_1_A 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 DPISAFAGQL 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 0.000 175.434 175.510 -0.126 0.000 1.280 44 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 44 N CB 0.000 38.395 38.487 -0.154 0.000 1.341 45 T N 1.720 116.147 114.554 -0.213 0.000 2.867 45 T HA 0.667 5.017 4.350 0.000 0.000 0.282 45 T C -1.113 173.391 174.700 -0.327 0.000 1.000 45 T CA 0.073 62.093 62.100 -0.135 0.000 1.042 45 T CB 0.305 69.125 68.868 -0.080 0.000 0.973 45 T HN 0.489 nan 8.240 nan 0.000 0.465 46 Y N 1.567 121.833 120.300 -0.057 0.000 2.352 46 Y HA 0.427 4.977 4.550 0.000 0.000 0.339 46 Y C 0.428 176.253 175.900 -0.125 0.000 0.992 46 Y CA -1.240 56.813 58.100 -0.078 0.000 1.100 46 Y CB 1.418 39.838 38.460 -0.067 0.000 1.192 46 Y HN 0.469 nan 8.280 nan 0.000 0.458 47 Q N 3.032 122.785 119.800 -0.079 0.000 2.255 47 Q HA 0.020 4.361 4.340 0.000 0.000 0.280 47 Q C -0.791 175.048 176.000 -0.268 0.000 1.068 47 Q CA 0.372 56.019 55.803 -0.261 0.000 0.911 47 Q CB 0.424 28.891 28.738 -0.452 0.000 1.157 47 Q HN 0.691 nan 8.270 nan 0.000 0.380 48 E N 4.681 124.741 120.200 -0.233 0.000 2.145 48 E HA 0.258 4.608 4.350 0.000 0.000 0.262 48 E C -1.181 175.315 176.600 -0.173 0.000 0.883 48 E CA -0.658 55.687 56.400 -0.091 0.000 0.748 48 E CB 0.506 30.243 29.700 0.061 0.000 1.140 48 E HN 0.617 nan 8.360 nan 0.000 0.417 49 F N 2.384 122.339 119.950 0.008 0.000 2.529 49 F HA 0.043 4.570 4.527 0.000 0.000 0.365 49 F C 1.815 177.607 175.800 -0.014 0.000 1.102 49 F CA 0.559 58.540 58.000 -0.032 0.000 1.271 49 F CB 1.191 40.162 39.000 -0.049 0.000 1.120 49 F HN 0.545 nan 8.300 nan 0.000 0.579 50 T N -1.731 112.918 114.554 0.158 0.000 3.003 50 T HA 0.119 4.470 4.350 0.000 0.000 0.261 50 T C 0.166 174.903 174.700 0.061 0.000 1.003 50 T CA -0.352 61.791 62.100 0.072 0.000 0.917 50 T CB -0.058 68.833 68.868 0.038 0.000 1.084 50 T HN 0.540 nan 8.240 nan 0.000 0.522 51 N N 0.664 119.421 118.700 0.095 0.000 2.310 51 N HA 0.249 4.989 4.740 0.000 0.000 0.292 51 N C 0.435 175.970 175.510 0.041 0.000 1.049 51 N CA -0.513 52.571 53.050 0.057 0.000 0.849 51 N CB 1.848 40.371 38.487 0.061 0.000 1.532 51 N HN -0.168 nan 8.380 nan 0.000 0.479 52 I N 2.019 122.598 120.570 0.015 0.000 2.226 52 I HA -0.216 3.954 4.170 0.000 0.000 0.245 52 I C 1.392 177.505 176.117 -0.006 0.000 1.100 52 I CA 1.268 62.569 61.300 0.001 0.000 1.374 52 I CB -0.642 37.360 38.000 0.003 0.000 1.057 52 I HN 0.607 nan 8.210 nan 0.000 0.413 53 D N 0.323 120.727 120.400 0.006 0.000 2.144 53 D HA -0.221 4.419 4.640 0.000 0.000 0.200 53 D C 2.140 178.442 176.300 0.005 0.000 0.978 53 D CA 1.044 55.048 54.000 0.007 0.000 0.833 53 D CB -0.227 40.582 40.800 0.015 0.000 0.961 53 D HN 0.525 nan 8.370 nan 0.000 0.470 54 Q N 0.790 120.605 119.800 0.025 0.000 2.079 54 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 54 Q C 2.039 178.007 176.000 -0.053 0.000 0.974 54 Q CA 1.503 57.344 55.803 0.064 0.000 0.840 54 Q CB -0.042 28.785 28.738 0.149 0.000 0.898 54 Q HN 0.137 nan 8.270 nan 0.000 0.430 55 A N 1.401 124.089 122.820 -0.219 0.000 1.877 55 A HA -0.179 4.142 4.320 0.000 0.000 0.216 55 A C 2.049 179.401 177.584 -0.387 0.000 1.186 55 A CA 1.643 53.282 52.037 -0.663 0.000 0.620 55 A CB -0.389 18.349 19.000 -0.437 0.000 0.822 55 A HN 0.379 nan 8.150 nan 0.000 0.443 56 K N -0.375 119.929 120.400 -0.161 0.000 2.057 56 K HA -0.056 4.264 4.320 0.000 0.000 0.207 56 K C 2.361 178.891 176.600 -0.117 0.000 1.049 56 K CA 1.057 57.294 56.287 -0.084 0.000 0.931 56 K CB -0.349 32.157 32.500 0.010 0.000 0.714 56 K HN 0.437 nan 8.250 nan 0.000 0.440 57 A N 0.924 123.707 122.820 -0.061 0.000 1.883 57 A HA -0.223 4.097 4.320 0.000 0.000 0.217 57 A C 1.966 179.526 177.584 -0.040 0.000 1.186 57 A CA 1.609 53.630 52.037 -0.026 0.000 0.624 57 A CB -1.016 18.000 19.000 0.027 0.000 0.822 57 A HN 0.619 nan 8.150 nan 0.000 0.444 58 W N 0.501 121.665 121.300 -0.227 0.000 2.355 58 W HA -0.028 4.632 4.660 0.000 0.000 0.309 58 W C 2.268 178.583 176.519 -0.340 0.000 1.206 58 W CA 2.106 59.333 57.345 -0.197 0.000 1.284 58 W CB -0.542 28.845 29.460 -0.121 0.000 1.145 58 W HN 0.269 nan 8.180 nan 0.000 0.502 59 G N 0.497 109.020 108.800 -0.461 0.000 2.421 59 G HA2 -0.343 3.618 3.960 0.000 0.000 0.216 59 G HA3 -0.343 3.618 3.960 0.000 0.000 0.216 59 G C 1.414 175.889 174.900 -0.708 0.000 1.171 59 G CA 1.321 45.662 45.100 -1.265 0.000 0.775 59 G HN 0.242 nan 8.290 nan 0.000 0.543 60 N N 1.320 119.808 118.700 -0.354 0.000 2.149 60 N HA -0.095 4.645 4.740 0.000 0.000 0.188 60 N C 2.422 177.851 175.510 -0.134 0.000 1.019 60 N CA 1.330 54.340 53.050 -0.068 0.000 0.857 60 N CB -0.523 37.950 38.487 -0.025 0.000 0.997 60 N HN 0.331 nan 8.380 nan 0.000 0.426 61 A N 1.075 123.746 122.820 -0.248 0.000 1.930 61 A HA -0.133 4.187 4.320 0.000 0.000 0.217 61 A C 2.133 179.484 177.584 -0.388 0.000 1.175 61 A CA 1.073 52.949 52.037 -0.269 0.000 0.627 61 A CB -0.277 18.566 19.000 -0.262 0.000 0.815 61 A HN 0.163 nan 8.150 nan 0.000 0.443 62 Q N -1.457 117.999 119.800 -0.573 0.000 2.046 62 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 62 Q C 1.966 177.380 176.000 -0.975 0.000 0.975 62 Q CA 1.832 57.228 55.803 -0.679 0.000 0.836 62 Q CB -0.755 27.558 28.738 -0.708 0.000 0.896 62 Q HN 0.847 nan 8.270 nan 0.000 0.428 63 Y N 1.765 121.590 120.300 -0.792 0.000 2.224 63 Y HA -0.205 4.345 4.550 0.000 0.000 0.289 63 Y C 2.077 177.666 175.900 -0.518 0.000 1.146 63 Y CA 1.587 59.228 58.100 -0.764 0.000 1.182 63 Y CB 0.049 38.425 38.460 -0.140 0.000 0.983 63 Y HN -0.014 nan 8.280 nan 0.000 0.524 64 K N 0.120 120.321 120.400 -0.332 0.000 2.209 64 K HA -0.134 4.186 4.320 0.000 0.000 0.204 64 K C 1.729 178.146 176.600 -0.305 0.000 1.048 64 K CA 1.475 57.614 56.287 -0.245 0.000 0.940 64 K CB -0.012 32.415 32.500 -0.121 0.000 0.729 64 K HN 0.285 nan 8.250 nan 0.000 0.451 65 K N -0.876 119.298 120.400 -0.377 0.000 2.379 65 K HA 0.017 4.337 4.320 0.000 0.000 0.194 65 K C 1.144 177.660 176.600 -0.141 0.000 1.031 65 K CA 0.219 56.366 56.287 -0.234 0.000 1.037 65 K CB 0.290 32.677 32.500 -0.189 0.000 0.824 65 K HN 0.084 nan 8.250 nan 0.000 0.516 66 Y N 1.020 121.171 120.300 -0.248 0.000 2.224 66 Y HA -0.040 4.510 4.550 0.000 0.000 0.289 66 Y C 1.718 177.501 175.900 -0.195 0.000 1.146 66 Y CA 0.816 58.781 58.100 -0.225 0.000 1.182 66 Y CB -0.890 37.391 38.460 -0.298 0.000 0.983 66 Y HN 0.244 nan 8.280 nan 0.000 0.524 67 G N 0.868 109.623 108.800 -0.075 0.000 2.323 67 G HA2 -0.299 3.661 3.960 0.000 0.000 0.292 67 G HA3 -0.299 3.661 3.960 0.000 0.000 0.292 67 G C -0.022 174.843 174.900 -0.058 0.000 1.040 67 G CA 0.135 45.193 45.100 -0.071 0.000 0.942 67 G HN 0.296 nan 8.290 nan 0.000 0.506 68 L N 0.781 121.958 121.223 -0.077 0.000 2.485 68 L HA 0.332 4.672 4.340 0.000 0.000 0.275 68 L C 1.621 178.469 176.870 -0.036 0.000 1.207 68 L CA 0.296 55.100 54.840 -0.059 0.000 0.855 68 L CB 0.620 42.651 42.059 -0.046 0.000 1.114 68 L HN 0.570 nan 8.230 nan 0.000 0.485 69 S N 2.005 117.687 115.700 -0.029 0.000 2.624 69 S HA 0.103 4.573 4.470 0.000 0.000 0.263 69 S C 0.947 175.544 174.600 -0.005 0.000 1.287 69 S CA -0.526 57.664 58.200 -0.016 0.000 0.990 69 S CB 1.192 64.382 63.200 -0.016 0.000 0.950 69 S HN 0.719 nan 8.310 nan 0.000 0.561 70 K N 0.650 121.050 120.400 0.000 0.000 2.044 70 K HA -0.131 4.189 4.320 0.000 0.000 0.210 70 K C 2.160 178.763 176.600 0.006 0.000 1.049 70 K CA 1.848 58.139 56.287 0.007 0.000 0.927 70 K CB -0.621 31.882 32.500 0.005 0.000 0.713 70 K HN 0.623 nan 8.250 nan 0.000 0.443 71 S N 0.722 116.423 115.700 0.002 0.000 2.383 71 S HA -0.106 4.364 4.470 0.000 0.000 0.227 71 S C 1.610 176.209 174.600 -0.003 0.000 1.026 71 S CA 1.252 59.453 58.200 0.003 0.000 0.981 71 S CB -0.145 63.058 63.200 0.004 0.000 0.818 71 S HN 0.389 nan 8.310 nan 0.000 0.472 72 E N 1.102 121.294 120.200 -0.014 0.000 2.072 72 E HA -0.102 4.248 4.350 0.000 0.000 0.191 72 E C 2.104 178.689 176.600 -0.025 0.000 0.985 72 E CA 0.860 57.239 56.400 -0.034 0.000 0.801 72 E CB -0.046 29.619 29.700 -0.057 0.000 0.750 72 E HN 0.398 nan 8.360 nan 0.000 0.452 73 K N 0.874 121.276 120.400 0.004 0.000 2.057 73 K HA -0.183 4.137 4.320 0.000 0.000 0.207 73 K C 2.086 178.699 176.600 0.021 0.000 1.049 73 K CA 1.354 57.661 56.287 0.034 0.000 0.931 73 K CB -0.065 32.472 32.500 0.061 0.000 0.714 73 K HN 0.132 nan 8.250 nan 0.000 0.440 74 E N 0.443 120.652 120.200 0.014 0.000 2.085 74 E HA -0.202 4.148 4.350 0.000 0.000 0.194 74 E C 2.035 178.646 176.600 0.017 0.000 0.994 74 E CA 1.150 57.559 56.400 0.014 0.000 0.801 74 E CB -0.125 29.582 29.700 0.013 0.000 0.743 74 E HN 0.339 nan 8.360 nan 0.000 0.453 75 A N 0.889 123.715 122.820 0.010 0.000 1.933 75 A HA -0.156 4.164 4.320 0.000 0.000 0.218 75 A C 2.140 179.734 177.584 0.016 0.000 1.175 75 A CA 1.042 53.087 52.037 0.013 0.000 0.628 75 A CB -0.451 18.545 19.000 -0.006 0.000 0.814 75 A HN 0.138 nan 8.150 nan 0.000 0.444 76 I N -0.708 119.856 120.570 -0.010 0.000 2.286 76 I HA -0.166 4.004 4.170 0.000 0.000 0.245 76 I C 2.329 178.488 176.117 0.070 0.000 1.104 76 I CA 0.792 62.090 61.300 -0.004 0.000 1.397 76 I CB -0.241 37.733 38.000 -0.045 0.000 1.072 76 I HN 0.138 nan 8.210 nan 0.000 0.417 77 V N 0.073 120.011 119.914 0.041 0.000 2.287 77 V HA -0.349 3.771 4.120 0.000 0.000 0.248 77 V C 2.616 178.742 176.094 0.053 0.000 1.053 77 V CA 2.389 64.709 62.300 0.033 0.000 1.027 77 V CB -0.767 31.059 31.823 0.005 0.000 0.646 77 V HN 0.495 nan 8.190 nan 0.000 0.447 78 S N -1.269 114.464 115.700 0.055 0.000 2.382 78 S HA -0.269 4.201 4.470 0.000 0.000 0.228 78 S C 2.007 176.651 174.600 0.074 0.000 1.027 78 S CA 1.885 60.118 58.200 0.055 0.000 0.991 78 S CB -0.528 62.701 63.200 0.049 0.000 0.823 78 S HN 0.681 nan 8.310 nan 0.000 0.469 79 Y N 2.540 122.832 120.300 -0.013 0.000 2.165 79 Y HA -0.192 4.359 4.550 0.000 0.000 0.286 79 Y C 2.640 178.554 175.900 0.024 0.000 1.155 79 Y CA 2.412 60.499 58.100 -0.022 0.000 1.164 79 Y CB -0.924 37.474 38.460 -0.104 0.000 0.978 79 Y HN 0.509 nan 8.280 nan 0.000 0.513 80 T N -2.499 112.105 114.554 0.084 0.000 3.035 80 T HA -0.092 4.258 4.350 0.000 0.000 0.268 80 T C 1.521 176.312 174.700 0.151 0.000 1.109 80 T CA 1.392 63.543 62.100 0.085 0.000 1.119 80 T CB -0.244 68.744 68.868 0.199 0.000 0.900 80 T HN 0.376 nan 8.240 nan 0.000 0.503 81 K N 1.435 121.905 120.400 0.117 0.000 2.262 81 K HA 0.123 4.443 4.320 0.000 0.000 0.200 81 K C 1.675 178.299 176.600 0.039 0.000 1.049 81 K CA 0.999 57.392 56.287 0.177 0.000 0.979 81 K CB 0.333 32.892 32.500 0.098 0.000 0.773 81 K HN 0.520 nan 8.250 nan 0.000 0.474 82 S N -1.051 114.604 115.700 -0.075 0.000 2.941 82 S HA 0.367 4.837 4.470 0.000 0.000 0.251 82 S C 1.256 175.741 174.600 -0.192 0.000 1.029 82 S CA -0.213 57.932 58.200 -0.092 0.000 1.062 82 S CB 0.960 64.138 63.200 -0.037 0.000 0.977 82 S HN 0.161 nan 8.310 nan 0.000 0.552 83 A N 2.791 125.377 122.820 -0.390 0.000 1.940 83 A HA -0.070 4.250 4.320 0.000 0.000 0.219 83 A C 2.435 179.907 177.584 -0.187 0.000 1.176 83 A CA 2.043 53.735 52.037 -0.576 0.000 0.631 83 A CB -1.232 17.256 19.000 -0.853 0.000 0.814 83 A HN 1.008 nan 8.150 nan 0.000 0.446 84 S N -0.426 115.198 115.700 -0.128 0.000 2.382 84 S HA -0.207 4.263 4.470 0.000 0.000 0.228 84 S C 1.896 176.484 174.600 -0.021 0.000 1.027 84 S CA 1.402 59.574 58.200 -0.047 0.000 0.991 84 S CB -0.415 62.758 63.200 -0.044 0.000 0.823 84 S HN 0.695 nan 8.310 nan 0.000 0.469 85 E N 1.106 121.283 120.200 -0.039 0.000 2.047 85 E HA -0.088 4.262 4.350 0.000 0.000 0.191 85 E C 2.039 178.620 176.600 -0.032 0.000 0.987 85 E CA 1.286 57.662 56.400 -0.039 0.000 0.799 85 E CB -0.232 29.440 29.700 -0.048 0.000 0.752 85 E HN 0.671 nan 8.360 nan 0.000 0.449 86 I N 1.478 122.055 120.570 0.011 0.000 2.163 86 I HA -0.272 3.898 4.170 0.000 0.000 0.240 86 I C 2.128 178.346 176.117 0.169 0.000 1.081 86 I CA 0.934 62.295 61.300 0.101 0.000 1.353 86 I CB -0.362 37.783 38.000 0.241 0.000 1.054 86 I HN 0.111 nan 8.210 nan 0.000 0.407 87 N N 1.119 119.937 118.700 0.196 0.000 2.244 87 N HA -0.095 4.645 4.740 0.000 0.000 0.183 87 N C 1.876 177.470 175.510 0.139 0.000 1.016 87 N CA 1.435 54.613 53.050 0.212 0.000 0.866 87 N CB -0.654 37.964 38.487 0.219 0.000 0.980 87 N HN 0.419 nan 8.380 nan 0.000 0.430 88 G N 1.350 110.198 108.800 0.081 0.000 2.418 88 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 88 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 88 G C 1.620 176.545 174.900 0.042 0.000 1.158 88 G CA 0.603 45.736 45.100 0.055 0.000 0.771 88 G HN 0.301 nan 8.290 nan 0.000 0.545 89 K N -0.249 120.147 120.400 -0.007 0.000 2.103 89 K HA 0.152 4.472 4.320 0.000 0.000 0.204 89 K C 2.497 179.197 176.600 0.168 0.000 1.052 89 K CA 0.421 56.673 56.287 -0.057 0.000 0.945 89 K CB -0.203 32.022 32.500 -0.458 0.000 0.722 89 K HN 0.256 nan 8.250 nan 0.000 0.443 90 L N 0.465 121.824 121.223 0.227 0.000 2.056 90 L HA -0.168 4.172 4.340 0.000 0.000 0.207 90 L C 2.487 179.435 176.870 0.130 0.000 1.078 90 L CA 1.273 56.282 54.840 0.282 0.000 0.749 90 L CB -0.277 41.935 42.059 0.254 0.000 0.901 90 L HN 0.126 nan 8.230 nan 0.000 0.433 91 R N -0.497 120.085 120.500 0.138 0.000 2.066 91 R HA -0.206 4.134 4.340 0.000 0.000 0.232 91 R C 2.306 178.599 176.300 -0.012 0.000 1.131 91 R CA 1.482 57.655 56.100 0.122 0.000 0.955 91 R CB -0.346 30.054 30.300 0.166 0.000 0.851 91 R HN 0.381 nan 8.270 nan 0.000 0.432 92 Q N 0.640 120.456 119.800 0.027 0.000 2.096 92 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 92 Q C 0.878 176.862 176.000 -0.026 0.000 0.982 92 Q CA 1.464 57.275 55.803 0.013 0.000 0.850 92 Q CB 0.128 28.888 28.738 0.037 0.000 0.901 92 Q HN 0.324 nan 8.270 nan 0.000 0.422 93 N N 0.163 118.856 118.700 -0.012 0.000 2.235 93 N HA 0.050 4.790 4.740 0.000 0.000 0.209 93 N C -0.717 174.665 175.510 -0.214 0.000 1.122 93 N CA 0.117 53.145 53.050 -0.038 0.000 0.845 93 N CB 0.589 39.145 38.487 0.114 0.000 1.004 93 N HN 0.188 nan 8.380 nan 0.000 0.499 94 K N 0.049 120.146 120.400 -0.506 0.000 3.071 94 K HA -0.243 4.077 4.320 0.000 0.000 0.262 94 K C 0.796 177.050 176.600 -0.578 0.000 0.977 94 K CA 0.450 56.033 56.287 -1.172 0.000 0.721 94 K CB -1.644 30.437 32.500 -0.698 0.000 1.293 94 K HN 0.487 nan 8.250 nan 0.000 0.475 95 G N -1.402 107.261 108.800 -0.228 0.000 2.176 95 G HA2 -0.307 3.654 3.960 0.000 0.000 0.253 95 G HA3 -0.307 3.654 3.960 0.000 0.000 0.253 95 G C 0.166 175.034 174.900 -0.054 0.000 0.979 95 G CA 0.037 45.191 45.100 0.090 0.000 0.641 95 G HN 0.250 nan 8.290 nan 0.000 0.530 96 V N 2.541 122.370 119.914 -0.142 0.000 2.427 96 V HA 0.446 4.566 4.120 0.000 0.000 0.268 96 V C 1.623 177.434 176.094 -0.472 0.000 1.046 96 V CA 0.372 62.543 62.300 -0.215 0.000 0.970 96 V CB 1.065 32.798 31.823 -0.149 0.000 1.001 96 V HN 0.581 nan 8.190 nan 0.000 0.476 97 I N 0.986 121.198 120.570 -0.597 0.000 4.018 97 I HA 0.240 4.410 4.170 0.000 0.000 0.337 97 I C 1.364 177.059 176.117 -0.704 0.000 1.327 97 I CA 0.143 60.721 61.300 -1.204 0.000 1.100 97 I CB -0.037 37.506 38.000 -0.763 0.000 1.025 97 I HN 0.442 nan 8.210 nan 0.000 0.396 98 N N 2.743 121.227 118.700 -0.360 0.000 2.149 98 N HA -0.106 4.634 4.740 0.000 0.000 0.188 98 N C 1.870 177.334 175.510 -0.076 0.000 1.019 98 N CA 1.899 54.852 53.050 -0.162 0.000 0.857 98 N CB -0.441 37.983 38.487 -0.106 0.000 0.997 98 N HN 0.593 nan 8.380 nan 0.000 0.426 99 G N -1.240 107.529 108.800 -0.052 0.000 2.985 99 G HA2 0.048 4.008 3.960 0.000 0.000 0.209 99 G HA3 0.048 4.008 3.960 0.000 0.000 0.209 99 G C -0.033 175.023 174.900 0.259 0.000 1.165 99 G CA -0.330 44.823 45.100 0.089 0.000 0.776 99 G HN 0.017 nan 8.290 nan 0.000 0.541 100 F N 1.187 121.149 119.950 0.020 0.000 2.496 100 F HA 0.330 4.857 4.527 0.000 0.000 0.344 100 F C -1.588 174.228 175.800 0.027 0.000 1.155 100 F CA -3.382 54.635 58.000 0.028 0.000 1.302 100 F CB 0.007 39.031 39.000 0.040 0.000 1.159 100 F HN -0.119 nan 8.300 nan 0.000 0.595 101 P HA -0.038 nan 4.420 nan 0.000 0.266 101 P C 0.783 178.161 177.300 0.129 0.000 1.193 101 P CA 0.358 63.528 63.100 0.116 0.000 0.770 101 P CB 0.419 32.157 31.700 0.063 0.000 0.836 102 S N 2.376 118.130 115.700 0.090 0.000 2.387 102 S HA -0.243 4.227 4.470 0.000 0.000 0.230 102 S C 1.579 176.228 174.600 0.082 0.000 1.035 102 S CA 1.813 60.061 58.200 0.079 0.000 1.014 102 S CB -0.863 62.369 63.200 0.054 0.000 0.836 102 S HN 0.341 nan 8.310 nan 0.000 0.466 103 N N 1.272 120.016 118.700 0.073 0.000 2.188 103 N HA 0.044 4.784 4.740 0.000 0.000 0.184 103 N C 1.570 177.135 175.510 0.091 0.000 1.018 103 N CA 1.101 54.192 53.050 0.068 0.000 0.858 103 N CB -0.729 37.787 38.487 0.050 0.000 0.989 103 N HN 0.425 nan 8.380 nan 0.000 0.426 104 L N 0.890 122.182 121.223 0.115 0.000 2.109 104 L HA 0.114 4.454 4.340 0.000 0.000 0.207 104 L C 1.794 178.811 176.870 0.245 0.000 1.086 104 L CA 1.061 55.997 54.840 0.160 0.000 0.760 104 L CB -0.430 41.702 42.059 0.120 0.000 0.910 104 L HN 0.096 nan 8.230 nan 0.000 0.437 105 I N -0.535 120.177 120.570 0.236 0.000 2.163 105 I HA -0.353 3.817 4.170 0.000 0.000 0.243 105 I C 2.391 178.587 176.117 0.132 0.000 1.085 105 I CA 1.476 62.885 61.300 0.181 0.000 1.347 105 I CB -0.356 37.709 38.000 0.108 0.000 1.044 105 I HN 0.246 nan 8.210 nan 0.000 0.408 106 K N 0.189 120.652 120.400 0.105 0.000 2.057 106 K HA -0.258 4.062 4.320 0.000 0.000 0.207 106 K C 2.167 178.819 176.600 0.087 0.000 1.049 106 K CA 1.444 57.779 56.287 0.079 0.000 0.931 106 K CB -0.207 32.329 32.500 0.061 0.000 0.714 106 K HN 0.362 nan 8.250 nan 0.000 0.440 107 Q N 0.849 120.712 119.800 0.105 0.000 2.046 107 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 107 Q C 2.037 178.115 176.000 0.130 0.000 0.975 107 Q CA 1.365 57.229 55.803 0.101 0.000 0.836 107 Q CB 0.119 28.922 28.738 0.109 0.000 0.896 107 Q HN 0.085 nan 8.270 nan 0.000 0.428 108 V N 1.400 121.435 119.914 0.202 0.000 2.295 108 V HA -0.267 3.853 4.120 0.000 0.000 0.246 108 V C 2.002 178.231 176.094 0.225 0.000 1.049 108 V CA 2.254 64.727 62.300 0.287 0.000 1.024 108 V CB -0.548 31.478 31.823 0.337 0.000 0.648 108 V HN 0.426 nan 8.190 nan 0.000 0.447 109 E N -0.280 120.008 120.200 0.148 0.000 2.150 109 E HA -0.164 4.186 4.350 0.000 0.000 0.193 109 E C 2.210 178.863 176.600 0.089 0.000 0.985 109 E CA 0.980 57.444 56.400 0.107 0.000 0.814 109 E CB -0.137 29.605 29.700 0.069 0.000 0.752 109 E HN 0.512 nan 8.360 nan 0.000 0.466 110 L N 0.469 121.734 121.223 0.071 0.000 2.072 110 L HA -0.163 4.177 4.340 0.000 0.000 0.205 110 L C 2.354 179.225 176.870 0.002 0.000 1.079 110 L CA 0.737 55.594 54.840 0.029 0.000 0.752 110 L CB -0.210 41.858 42.059 0.015 0.000 0.906 110 L HN 0.153 nan 8.230 nan 0.000 0.436 111 L N -0.576 120.654 121.223 0.012 0.000 2.017 111 L HA -0.237 4.104 4.340 0.000 0.000 0.208 111 L C 2.257 179.206 176.870 0.132 0.000 1.073 111 L CA 1.130 55.930 54.840 -0.066 0.000 0.745 111 L CB -0.671 41.250 42.059 -0.229 0.000 0.894 111 L HN 0.269 nan 8.230 nan 0.000 0.432 112 D N 0.377 120.949 120.400 0.286 0.000 2.104 112 D HA -0.224 4.416 4.640 0.000 0.000 0.194 112 D C 2.094 178.544 176.300 0.249 0.000 0.994 112 D CA 1.590 55.799 54.000 0.348 0.000 0.830 112 D CB -0.174 40.758 40.800 0.220 0.000 0.959 112 D HN 0.421 nan 8.370 nan 0.000 0.452 113 K N 0.936 121.409 120.400 0.120 0.000 2.217 113 K HA -0.065 4.255 4.320 0.000 0.000 0.202 113 K C 1.955 178.560 176.600 0.008 0.000 1.051 113 K CA 1.440 57.764 56.287 0.063 0.000 0.952 113 K CB -0.111 32.408 32.500 0.032 0.000 0.736 113 K HN 0.085 nan 8.250 nan 0.000 0.453 114 S N 0.332 115.987 115.700 -0.076 0.000 2.419 114 S HA -0.123 4.347 4.470 0.000 0.000 0.233 114 S C 1.625 176.040 174.600 -0.308 0.000 1.016 114 S CA 0.581 58.644 58.200 -0.228 0.000 0.974 114 S CB -0.646 62.344 63.200 -0.351 0.000 0.786 114 S HN 0.348 nan 8.310 nan 0.000 0.492 115 F N 2.731 122.635 119.950 -0.078 0.000 2.502 115 F HA 0.155 4.682 4.527 0.000 0.000 0.298 115 F C 2.046 177.803 175.800 -0.072 0.000 1.111 115 F CA 0.410 58.358 58.000 -0.086 0.000 1.445 115 F CB -0.939 38.041 39.000 -0.034 0.000 1.081 115 F HN 0.300 nan 8.300 nan 0.000 0.558 116 N N 0.179 118.930 118.700 0.084 0.000 2.348 116 N HA -0.170 4.570 4.740 0.000 0.000 0.185 116 N C 1.358 176.867 175.510 -0.003 0.000 1.019 116 N CA 0.934 54.008 53.050 0.040 0.000 0.880 116 N CB -0.112 38.390 38.487 0.025 0.000 0.965 116 N HN 0.320 nan 8.380 nan 0.000 0.437 117 K N -0.262 120.097 120.400 -0.068 0.000 2.354 117 K HA 0.227 4.547 4.320 0.000 0.000 0.194 117 K C -0.026 176.455 176.600 -0.198 0.000 1.038 117 K CA 0.303 56.532 56.287 -0.097 0.000 1.052 117 K CB 0.602 33.034 32.500 -0.114 0.000 0.861 117 K HN 0.109 nan 8.250 nan 0.000 0.535 118 M N 2.367 121.801 119.600 -0.276 0.000 2.006 118 M HA 0.277 4.757 4.480 0.000 0.000 0.314 118 M C -1.049 175.235 176.300 -0.026 0.000 0.926 118 M CA -0.423 54.605 55.300 -0.454 0.000 0.906 118 M CB 1.202 33.349 32.600 -0.755 0.000 1.422 118 M HN -0.233 nan 8.290 nan 0.000 0.397 119 K N 1.319 121.761 120.400 0.069 0.000 2.375 119 K HA 0.448 4.768 4.320 0.000 0.000 0.249 119 K C -0.371 176.355 176.600 0.210 0.000 0.942 119 K CA -0.673 55.701 56.287 0.144 0.000 0.806 119 K CB 2.455 35.023 32.500 0.114 0.000 1.227 119 K HN 0.432 nan 8.250 nan 0.000 0.430 120 T N 2.681 117.379 114.554 0.241 0.000 2.870 120 T HA 0.155 4.505 4.350 0.000 0.000 0.300 120 T C -1.514 173.342 174.700 0.261 0.000 0.989 120 T CA -1.298 60.996 62.100 0.324 0.000 1.139 120 T CB 0.394 69.476 68.868 0.356 0.000 0.920 120 T HN 0.277 nan 8.240 nan 0.000 0.537 121 P HA 0.123 nan 4.420 nan 0.000 0.249 121 P C -0.162 177.256 177.300 0.197 0.000 1.229 121 P CA 0.398 63.627 63.100 0.216 0.000 0.788 121 P CB 0.041 31.866 31.700 0.208 0.000 1.072 122 E N -1.629 118.702 120.200 0.219 0.000 2.423 122 E HA 0.296 4.646 4.350 0.000 0.000 0.280 122 E C -1.104 175.548 176.600 0.086 0.000 1.030 122 E CA -1.086 55.384 56.400 0.118 0.000 0.812 122 E CB 0.025 29.785 29.700 0.101 0.000 1.313 122 E HN -0.323 nan 8.360 nan 0.000 0.456 123 N N 1.263 119.949 118.700 -0.022 0.000 2.411 123 N HA 0.199 4.940 4.740 0.000 0.000 0.261 123 N C -0.332 175.215 175.510 0.061 0.000 1.248 123 N CA 0.527 53.542 53.050 -0.057 0.000 0.885 123 N CB -0.086 38.092 38.487 -0.515 0.000 1.062 123 N HN 0.476 nan 8.380 nan 0.000 0.471 124 I N -1.944 118.770 120.570 0.239 0.000 2.865 124 I HA 0.541 4.711 4.170 0.000 0.000 0.302 124 I C -0.700 175.502 176.117 0.141 0.000 1.140 124 I CA -1.239 60.133 61.300 0.120 0.000 1.021 124 I CB 1.857 39.898 38.000 0.068 0.000 1.233 124 I HN 0.080 nan 8.210 nan 0.000 0.427 125 M N 4.848 124.467 119.600 0.030 0.000 2.209 125 M HA 0.626 5.106 4.480 0.000 0.000 0.355 125 M C -1.176 175.069 176.300 -0.092 0.000 1.171 125 M CA -0.101 55.127 55.300 -0.120 0.000 1.069 125 M CB 1.292 33.784 32.600 -0.180 0.000 1.622 125 M HN 0.538 nan 8.290 nan 0.000 0.459 126 L N 3.700 124.805 121.223 -0.197 0.000 2.333 126 L HA 0.700 5.040 4.340 0.000 0.000 0.263 126 L C -1.347 175.381 176.870 -0.235 0.000 1.014 126 L CA -0.748 54.088 54.840 -0.007 0.000 0.820 126 L CB 1.937 44.078 42.059 0.137 0.000 1.352 126 L HN 0.530 nan 8.230 nan 0.000 0.421 127 F N 0.168 120.209 119.950 0.152 0.000 2.563 127 F HA 0.684 5.212 4.527 0.000 0.000 0.316 127 F C -0.010 175.830 175.800 0.066 0.000 1.076 127 F CA -0.673 57.370 58.000 0.070 0.000 0.921 127 F CB 2.074 41.101 39.000 0.046 0.000 1.209 127 F HN 0.223 nan 8.300 nan 0.000 0.462 128 R N 0.005 120.597 120.500 0.153 0.000 2.771 128 R HA 0.725 5.065 4.340 0.000 0.000 0.274 128 R C -0.866 175.411 176.300 -0.037 0.000 0.987 128 R CA -1.197 54.913 56.100 0.018 0.000 0.908 128 R CB 2.489 32.780 30.300 -0.015 0.000 1.213 128 R HN 0.885 nan 8.270 nan 0.000 0.468 129 G N 1.048 109.810 108.800 -0.063 0.000 2.470 129 G HA2 0.435 4.395 3.960 0.000 0.000 0.320 129 G HA3 0.435 4.395 3.960 0.000 0.000 0.320 129 G C -1.112 173.720 174.900 -0.113 0.000 1.245 129 G CA -0.232 44.850 45.100 -0.030 0.000 0.935 129 G HN 0.444 nan 8.290 nan 0.000 0.476 130 D N 0.760 121.077 120.400 -0.138 0.000 2.601 130 D HA 0.290 4.930 4.640 0.000 0.000 0.230 130 D C -0.860 175.424 176.300 -0.025 0.000 1.106 130 D CA -0.402 53.509 54.000 -0.149 0.000 0.873 130 D CB 2.912 43.469 40.800 -0.405 0.000 1.515 130 D HN 0.233 nan 8.370 nan 0.000 0.468 131 D N 0.507 120.927 120.400 0.032 0.000 2.387 131 D HA 0.186 4.826 4.640 0.000 0.000 0.251 131 D C -1.430 174.940 176.300 0.116 0.000 1.141 131 D CA -1.583 52.460 54.000 0.071 0.000 0.987 131 D CB 0.999 41.843 40.800 0.073 0.000 1.116 131 D HN -0.049 nan 8.370 nan 0.000 0.491 132 P HA -0.169 nan 4.420 nan 0.000 0.217 132 P C 0.904 178.322 177.300 0.196 0.000 1.151 132 P CA 1.745 64.938 63.100 0.156 0.000 0.849 132 P CB 0.136 31.934 31.700 0.164 0.000 0.787 133 A N -1.475 121.453 122.820 0.180 0.000 2.070 133 A HA -0.235 4.085 4.320 0.000 0.000 0.220 133 A C 2.149 179.844 177.584 0.185 0.000 1.159 133 A CA 1.244 53.389 52.037 0.181 0.000 0.656 133 A CB -1.871 17.212 19.000 0.139 0.000 0.800 133 A HN 0.201 nan 8.150 nan 0.000 0.453 134 Y N 0.695 121.029 120.300 0.056 0.000 2.193 134 Y HA -0.207 4.343 4.550 0.000 0.000 0.285 134 Y C 1.647 177.548 175.900 0.001 0.000 1.166 134 Y CA 1.980 60.090 58.100 0.016 0.000 1.181 134 Y CB -0.285 38.156 38.460 -0.033 0.000 0.976 134 Y HN 0.253 nan 8.280 nan 0.000 0.520 135 L N -0.144 121.008 121.223 -0.118 0.000 2.478 135 L HA 0.222 4.562 4.340 0.000 0.000 0.223 135 L C 1.020 178.073 176.870 0.305 0.000 1.140 135 L CA 0.467 55.216 54.840 -0.151 0.000 0.842 135 L CB -0.765 40.960 42.059 -0.557 0.000 0.953 135 L HN 0.443 nan 8.230 nan 0.000 0.452 136 G N -1.117 107.864 108.800 0.302 0.000 2.362 136 G HA2 -0.132 3.828 3.960 0.000 0.000 0.656 136 G HA3 -0.132 3.828 3.960 0.000 0.000 0.656 136 G C 0.454 175.518 174.900 0.273 0.000 1.376 136 G CA -0.219 45.064 45.100 0.306 0.000 0.971 136 G HN 0.009 nan 8.290 nan 0.000 0.636 137 T N -1.402 113.240 114.554 0.148 0.000 2.737 137 T HA -0.183 4.168 4.350 0.000 0.000 0.269 137 T C 1.986 176.716 174.700 0.050 0.000 1.040 137 T CA 2.259 64.413 62.100 0.091 0.000 1.142 137 T CB -0.307 68.591 68.868 0.049 0.000 0.861 137 T HN 1.025 nan 8.240 nan 0.000 0.456 138 E N 0.942 121.128 120.200 -0.024 0.000 2.338 138 E HA -0.111 4.239 4.350 0.000 0.000 0.197 138 E C 1.388 177.806 176.600 -0.303 0.000 1.007 138 E CA 0.855 57.131 56.400 -0.206 0.000 0.849 138 E CB -0.593 28.893 29.700 -0.356 0.000 0.774 138 E HN 0.666 nan 8.360 nan 0.000 0.506 139 F N 1.261 121.243 119.950 0.054 0.000 2.746 139 F HA 0.158 4.685 4.527 -0.000 0.000 0.297 139 F C 2.662 178.501 175.800 0.066 0.000 1.113 139 F CA 0.016 58.057 58.000 0.069 0.000 1.367 139 F CB 0.019 39.078 39.000 0.097 0.000 1.111 139 F HN -0.030 nan 8.300 nan 0.000 0.590 140 Q N 0.931 120.848 119.800 0.196 0.000 2.062 140 Q HA -0.235 4.105 4.340 0.000 0.000 0.209 140 Q C 0.699 176.764 176.000 0.109 0.000 0.996 140 Q CA 1.817 57.705 55.803 0.141 0.000 0.859 140 Q CB -0.055 28.741 28.738 0.096 0.000 0.920 140 Q HN 0.303 nan 8.270 nan 0.000 0.415 141 N N -0.808 117.939 118.700 0.079 0.000 2.338 141 N HA 0.060 4.800 4.740 0.000 0.000 0.251 141 N C -0.025 175.517 175.510 0.054 0.000 1.199 141 N CA 0.644 53.730 53.050 0.059 0.000 0.879 141 N CB 1.420 39.930 38.487 0.038 0.000 1.159 141 N HN 0.332 nan 8.380 nan 0.000 0.514 142 T N -3.536 111.064 114.554 0.077 0.000 2.986 142 T HA 0.120 4.470 4.350 0.000 0.000 0.264 142 T C 1.513 176.294 174.700 0.136 0.000 0.964 142 T CA -0.175 61.967 62.100 0.071 0.000 0.895 142 T CB 0.077 68.947 68.868 0.004 0.000 1.163 142 T HN -0.045 nan 8.240 nan 0.000 0.517 143 L N 0.974 122.317 121.223 0.199 0.000 2.093 143 L HA 0.474 4.814 4.340 0.000 0.000 0.208 143 L C 0.327 177.285 176.870 0.148 0.000 1.085 143 L CA 1.425 56.407 54.840 0.237 0.000 0.755 143 L CB -0.258 41.946 42.059 0.241 0.000 0.904 143 L HN 0.331 nan 8.230 nan 0.000 0.435 144 L N 0.317 121.604 121.223 0.106 0.000 2.329 144 L HA 0.322 4.662 4.340 0.000 0.000 0.279 144 L C -0.150 176.754 176.870 0.058 0.000 1.014 144 L CA -0.932 53.951 54.840 0.071 0.000 0.814 144 L CB 1.349 43.442 42.059 0.057 0.000 1.257 144 L HN 0.242 nan 8.230 nan 0.000 0.424 145 N N 0.166 118.893 118.700 0.045 0.000 2.431 145 N HA 0.157 4.897 4.740 0.000 0.000 0.289 145 N C 0.551 176.078 175.510 0.027 0.000 1.277 145 N CA -0.603 52.468 53.050 0.035 0.000 0.972 145 N CB 0.322 38.828 38.487 0.032 0.000 1.143 145 N HN 0.413 nan 8.380 nan 0.000 0.578 146 S N -1.008 114.705 115.700 0.021 0.000 2.423 146 S HA -0.061 4.409 4.470 0.000 0.000 0.231 146 S C 0.994 175.602 174.600 0.013 0.000 1.014 146 S CA 0.670 58.880 58.200 0.017 0.000 0.965 146 S CB -0.535 62.673 63.200 0.014 0.000 0.785 146 S HN 0.563 nan 8.310 nan 0.000 0.495 147 N N 0.769 119.476 118.700 0.012 0.000 2.521 147 N HA 0.115 4.855 4.740 0.000 0.000 0.188 147 N C 1.138 176.652 175.510 0.007 0.000 1.146 147 N CA 0.715 53.770 53.050 0.008 0.000 0.893 147 N CB -0.086 38.404 38.487 0.006 0.000 0.975 147 N HN 0.482 nan 8.380 nan 0.000 0.451 148 G N -0.923 107.884 108.800 0.011 0.000 2.136 148 G HA2 -0.256 3.705 3.960 0.000 0.000 0.242 148 G HA3 -0.256 3.705 3.960 0.000 0.000 0.242 148 G C 0.095 174.999 174.900 0.008 0.000 0.989 148 G CA 0.530 45.637 45.100 0.011 0.000 0.682 148 G HN 0.330 nan 8.290 nan 0.000 0.522 149 T N 1.330 115.889 114.554 0.008 0.000 2.902 149 T HA 0.575 4.925 4.350 0.000 0.000 0.283 149 T C 0.916 175.622 174.700 0.011 0.000 1.009 149 T CA -0.606 61.494 62.100 -0.000 0.000 1.051 149 T CB 1.115 69.980 68.868 -0.004 0.000 0.999 149 T HN 0.186 nan 8.240 nan 0.000 0.474 150 I N 4.009 124.577 120.570 -0.004 0.000 2.662 150 I HA 0.002 4.172 4.170 0.000 0.000 0.285 150 I C 1.142 177.285 176.117 0.044 0.000 1.161 150 I CA -0.057 61.254 61.300 0.018 0.000 1.415 150 I CB -0.380 37.597 38.000 -0.038 0.000 1.385 150 I HN 0.630 nan 8.210 nan 0.000 0.552 151 N N 5.683 124.435 118.700 0.086 0.000 2.447 151 N HA -0.072 4.668 4.740 0.000 0.000 0.263 151 N C 0.892 176.490 175.510 0.147 0.000 1.226 151 N CA -0.011 53.099 53.050 0.099 0.000 0.906 151 N CB 0.922 39.470 38.487 0.102 0.000 1.060 151 N HN 0.342 nan 8.380 nan 0.000 0.468 152 K N 2.127 122.604 120.400 0.129 0.000 2.097 152 K HA -0.040 4.280 4.320 0.000 0.000 0.206 152 K C 1.670 178.388 176.600 0.197 0.000 1.049 152 K CA 1.384 57.781 56.287 0.182 0.000 0.933 152 K CB -0.446 32.130 32.500 0.127 0.000 0.717 152 K HN 0.557 nan 8.250 nan 0.000 0.442 153 T N 0.201 114.835 114.554 0.134 0.000 2.777 153 T HA -0.105 4.245 4.350 0.000 0.000 0.266 153 T C 1.774 176.559 174.700 0.141 0.000 1.040 153 T CA 1.357 63.520 62.100 0.105 0.000 1.141 153 T CB -0.271 68.635 68.868 0.063 0.000 0.868 153 T HN 0.310 nan 8.240 nan 0.000 0.444 154 A N 0.935 123.872 122.820 0.195 0.000 1.930 154 A HA 0.005 4.325 4.320 0.000 0.000 0.217 154 A C 1.978 179.805 177.584 0.405 0.000 1.175 154 A CA 1.156 53.384 52.037 0.319 0.000 0.627 154 A CB -0.856 18.346 19.000 0.338 0.000 0.815 154 A HN 0.493 nan 8.150 nan 0.000 0.443 155 F N 1.014 121.062 119.950 0.162 0.000 2.186 155 F HA -0.101 4.426 4.527 0.000 0.000 0.299 155 F C 2.090 177.951 175.800 0.102 0.000 1.090 155 F CA 1.899 59.963 58.000 0.106 0.000 1.307 155 F CB -0.108 38.930 39.000 0.064 0.000 1.019 155 F HN 0.200 nan 8.300 nan 0.000 0.489 156 E N 0.435 120.584 120.200 -0.084 0.000 2.106 156 E HA -0.191 4.159 4.350 0.000 0.000 0.192 156 E C 2.129 178.669 176.600 -0.100 0.000 0.984 156 E CA 0.953 57.239 56.400 -0.190 0.000 0.806 156 E CB -0.338 29.337 29.700 -0.043 0.000 0.750 156 E HN 0.295 nan 8.360 nan 0.000 0.458 157 K N 0.794 121.222 120.400 0.046 0.000 2.097 157 K HA 0.006 4.326 4.320 0.000 0.000 0.205 157 K C 1.854 178.573 176.600 0.197 0.000 1.050 157 K CA 1.097 57.452 56.287 0.114 0.000 0.938 157 K CB -0.220 32.366 32.500 0.144 0.000 0.718 157 K HN 0.076 nan 8.250 nan 0.000 0.442 158 A N 0.658 123.605 122.820 0.211 0.000 1.929 158 A HA -0.125 4.195 4.320 0.000 0.000 0.216 158 A C 1.862 179.444 177.584 -0.003 0.000 1.176 158 A CA 1.388 53.454 52.037 0.048 0.000 0.628 158 A CB -0.291 18.609 19.000 -0.168 0.000 0.816 158 A HN 0.208 nan 8.150 nan 0.000 0.444 159 K N -0.327 119.970 120.400 -0.172 0.000 2.025 159 K HA -0.059 4.261 4.320 0.000 0.000 0.207 159 K C 2.302 178.829 176.600 -0.121 0.000 1.049 159 K CA 1.115 57.284 56.287 -0.197 0.000 0.933 159 K CB -0.306 31.954 32.500 -0.400 0.000 0.714 159 K HN 0.425 nan 8.250 nan 0.000 0.438 160 A N 1.697 124.444 122.820 -0.121 0.000 1.972 160 A HA -0.202 4.118 4.320 0.000 0.000 0.219 160 A C 2.023 179.521 177.584 -0.143 0.000 1.169 160 A CA 1.618 53.592 52.037 -0.106 0.000 0.635 160 A CB -0.286 18.664 19.000 -0.084 0.000 0.810 160 A HN 0.231 nan 8.150 nan 0.000 0.446 161 K N -2.222 118.057 120.400 -0.202 0.000 2.103 161 K HA -0.019 4.301 4.320 0.000 0.000 0.204 161 K C 0.960 177.210 176.600 -0.583 0.000 1.052 161 K CA 1.504 57.523 56.287 -0.447 0.000 0.945 161 K CB -0.112 32.011 32.500 -0.628 0.000 0.722 161 K HN 0.413 nan 8.250 nan 0.000 0.443 162 F N -0.178 119.713 119.950 -0.098 0.000 2.711 162 F HA 0.214 4.741 4.527 -0.000 0.000 0.296 162 F C 0.160 175.878 175.800 -0.138 0.000 1.096 162 F CA -0.776 57.150 58.000 -0.123 0.000 1.280 162 F CB 0.038 38.962 39.000 -0.127 0.000 1.060 162 F HN -0.107 nan 8.300 nan 0.000 0.608 163 L N 2.108 123.355 121.223 0.039 0.000 2.499 163 L HA 0.088 4.428 4.340 0.000 0.000 0.273 163 L C 0.424 177.257 176.870 -0.063 0.000 1.195 163 L CA 0.389 55.217 54.840 -0.021 0.000 0.882 163 L CB -0.666 41.373 42.059 -0.035 0.000 1.133 163 L HN 0.477 nan 8.230 nan 0.000 0.483 164 N N 1.537 120.167 118.700 -0.116 0.000 2.741 164 N HA -0.222 4.518 4.740 0.000 0.000 0.250 164 N C -1.022 174.349 175.510 -0.232 0.000 1.115 164 N CA 1.061 54.038 53.050 -0.122 0.000 0.724 164 N CB -0.835 37.676 38.487 0.040 0.000 1.090 164 N HN 0.639 nan 8.380 nan 0.000 0.558 165 K N -0.019 120.156 120.400 -0.375 0.000 2.340 165 K HA 0.392 4.712 4.320 0.000 0.000 0.244 165 K C -0.902 175.526 176.600 -0.285 0.000 0.973 165 K CA -0.948 55.207 56.287 -0.219 0.000 0.828 165 K CB 1.365 33.813 32.500 -0.086 0.000 1.226 165 K HN -0.077 nan 8.250 nan 0.000 0.437 166 D N 1.230 121.591 120.400 -0.065 0.000 2.313 166 D HA 0.223 4.863 4.640 0.000 0.000 0.247 166 D C -0.477 175.724 176.300 -0.165 0.000 1.094 166 D CA 0.048 54.013 54.000 -0.058 0.000 0.925 166 D CB 0.901 41.707 40.800 0.011 0.000 1.188 166 D HN 0.257 nan 8.370 nan 0.000 0.430 167 R N 1.354 121.640 120.500 -0.358 0.000 2.538 167 R HA 0.468 4.808 4.340 0.000 0.000 0.292 167 R C -1.756 174.199 176.300 -0.576 0.000 1.008 167 R CA -0.842 54.972 56.100 -0.476 0.000 0.896 167 R CB 0.920 30.817 30.300 -0.673 0.000 1.187 167 R HN 0.289 nan 8.270 nan 0.000 0.440 168 L N 3.151 124.125 121.223 -0.416 0.000 2.282 168 L HA 0.501 4.841 4.340 0.000 0.000 0.288 168 L C -0.952 175.619 176.870 -0.499 0.000 1.033 168 L CA -0.161 54.406 54.840 -0.456 0.000 0.807 168 L CB 1.501 43.262 42.059 -0.497 0.000 1.209 168 L HN 0.659 nan 8.230 nan 0.000 0.423 169 E N 3.286 123.253 120.200 -0.388 0.000 2.129 169 E HA 0.232 4.582 4.350 0.000 0.000 0.268 169 E C -0.477 175.925 176.600 -0.330 0.000 0.900 169 E CA -0.112 56.146 56.400 -0.238 0.000 0.755 169 E CB 0.739 30.460 29.700 0.035 0.000 1.117 169 E HN 0.557 nan 8.360 nan 0.000 0.410 170 Y N 2.280 122.496 120.300 -0.140 0.000 2.314 170 Y HA 0.188 4.738 4.550 0.000 0.000 0.293 170 Y C 1.509 177.357 175.900 -0.087 0.000 1.129 170 Y CA 1.109 59.114 58.100 -0.158 0.000 1.201 170 Y CB -0.172 38.239 38.460 -0.082 0.000 0.999 170 Y HN 0.558 nan 8.280 nan 0.000 0.541 171 G N -1.563 107.302 108.800 0.108 0.000 2.580 171 G HA2 0.242 4.202 3.960 0.000 0.000 0.278 171 G HA3 0.242 4.202 3.960 0.000 0.000 0.278 171 G C -1.146 173.740 174.900 -0.024 0.000 1.212 171 G CA -0.569 44.582 45.100 0.084 0.000 0.939 171 G HN 0.076 nan 8.290 nan 0.000 0.513 172 Y N -1.044 119.352 120.300 0.159 0.000 2.379 172 Y HA 0.295 4.845 4.550 0.000 0.000 0.337 172 Y C 0.944 176.894 175.900 0.083 0.000 1.238 172 Y CA 0.143 58.291 58.100 0.080 0.000 1.405 172 Y CB 0.748 39.210 38.460 0.002 0.000 1.310 172 Y HN 0.126 nan 8.280 nan 0.000 0.569 173 I N 2.074 122.728 120.570 0.141 0.000 2.330 173 I HA 0.180 4.350 4.170 0.000 0.000 0.286 173 I C -0.490 175.656 176.117 0.048 0.000 1.025 173 I CA -0.368 60.947 61.300 0.026 0.000 1.197 173 I CB 0.736 38.621 38.000 -0.192 0.000 1.358 173 I HN 0.510 nan 8.210 nan 0.000 0.467 174 S N 4.603 120.364 115.700 0.102 0.000 2.481 174 S HA 0.376 4.846 4.470 0.000 0.000 0.276 174 S C 0.393 174.995 174.600 0.004 0.000 1.247 174 S CA -0.533 57.722 58.200 0.091 0.000 1.053 174 S CB 0.706 63.966 63.200 0.100 0.000 0.925 174 S HN 0.780 nan 8.310 nan 0.000 0.491 175 T N 0.304 114.885 114.554 0.044 0.000 2.888 175 T HA 0.761 5.111 4.350 0.000 0.000 0.288 175 T C -0.379 174.410 174.700 0.147 0.000 1.063 175 T CA -0.822 61.330 62.100 0.085 0.000 1.010 175 T CB 1.500 70.432 68.868 0.108 0.000 1.214 175 T HN 0.338 nan 8.240 nan 0.000 0.533 176 S N 0.021 115.857 115.700 0.227 0.000 2.566 176 S HA 0.505 4.976 4.470 0.000 0.000 0.298 176 S C 1.154 175.977 174.600 0.371 0.000 1.083 176 S CA -0.956 57.405 58.200 0.270 0.000 0.978 176 S CB 1.475 64.822 63.200 0.245 0.000 1.073 176 S HN 0.684 nan 8.310 nan 0.000 0.491 177 L N 0.678 122.106 121.223 0.342 0.000 2.291 177 L HA 0.113 4.453 4.340 0.000 0.000 0.214 177 L C 0.395 177.492 176.870 0.378 0.000 1.120 177 L CA 1.193 56.255 54.840 0.371 0.000 0.799 177 L CB -0.213 41.959 42.059 0.188 0.000 0.925 177 L HN 0.467 nan 8.230 nan 0.000 0.446 178 M N -1.889 117.799 119.600 0.147 0.000 2.667 178 M HA 0.219 4.699 4.480 0.000 0.000 0.286 178 M C -0.501 175.543 176.300 -0.427 0.000 1.270 178 M CA -0.722 54.412 55.300 -0.277 0.000 0.826 178 M CB 1.644 34.152 32.600 -0.155 0.000 1.743 178 M HN -0.294 nan 8.290 nan 0.000 0.460 179 N N 1.947 120.167 118.700 -0.800 0.000 2.819 179 N HA 0.225 4.965 4.740 0.000 0.000 0.284 179 N C -0.947 174.477 175.510 -0.143 0.000 1.196 179 N CA -0.230 52.586 53.050 -0.390 0.000 1.114 179 N CB -0.358 37.882 38.487 -0.412 0.000 1.437 179 N HN 0.498 nan 8.380 nan 0.000 0.518 180 V N 0.421 120.322 119.914 -0.022 0.000 2.924 180 V HA 0.152 4.272 4.120 0.000 0.000 0.305 180 V C 1.410 177.492 176.094 -0.020 0.000 1.073 180 V CA -0.285 62.015 62.300 0.000 0.000 1.098 180 V CB 0.902 32.762 31.823 0.062 0.000 1.000 180 V HN 0.387 nan 8.190 nan 0.000 0.484 181 S N 1.339 117.002 115.700 -0.061 0.000 2.383 181 S HA -0.254 4.216 4.470 0.000 0.000 0.229 181 S C 1.707 176.216 174.600 -0.153 0.000 1.030 181 S CA 2.006 60.155 58.200 -0.086 0.000 1.002 181 S CB -0.513 62.639 63.200 -0.080 0.000 0.829 181 S HN 0.992 nan 8.310 nan 0.000 0.467 182 Q N 0.052 119.686 119.800 -0.278 0.000 2.135 182 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 182 Q C 0.976 176.582 176.000 -0.657 0.000 0.981 182 Q CA 1.661 57.125 55.803 -0.565 0.000 0.856 182 Q CB -0.108 28.082 28.738 -0.914 0.000 0.902 182 Q HN 0.662 nan 8.270 nan 0.000 0.425 183 F N -1.812 118.123 119.950 -0.026 0.000 2.706 183 F HA 0.414 4.941 4.527 0.000 0.000 0.308 183 F C 1.661 177.444 175.800 -0.029 0.000 1.095 183 F CA 0.018 58.002 58.000 -0.027 0.000 1.244 183 F CB 0.406 39.395 39.000 -0.018 0.000 1.063 183 F HN 0.073 nan 8.300 nan 0.000 0.582 184 A N 0.321 123.190 122.820 0.082 0.000 2.206 184 A HA 0.202 4.523 4.320 0.000 0.000 0.211 184 A C 2.254 179.847 177.584 0.014 0.000 1.158 184 A CA 1.222 53.283 52.037 0.040 0.000 0.761 184 A CB -1.015 17.982 19.000 -0.006 0.000 0.801 184 A HN 0.354 nan 8.150 nan 0.000 0.473 185 G N -0.775 108.030 108.800 0.009 0.000 3.042 185 G HA2 0.147 4.107 3.960 0.000 0.000 0.212 185 G HA3 0.147 4.107 3.960 0.000 0.000 0.212 185 G C 0.797 175.706 174.900 0.014 0.000 1.166 185 G CA -0.475 44.625 45.100 0.000 0.000 0.767 185 G HN 0.446 nan 8.290 nan 0.000 0.546 186 R N 0.552 121.074 120.500 0.036 0.000 2.694 186 R HA 0.156 4.496 4.340 0.000 0.000 0.268 186 R C -1.225 175.086 176.300 0.018 0.000 1.061 186 R CA -1.195 54.928 56.100 0.038 0.000 1.133 186 R CB 0.790 31.127 30.300 0.061 0.000 1.020 186 R HN -0.000 nan 8.270 nan 0.000 0.475 187 P HA -0.067 nan 4.420 nan 0.000 0.223 187 P C -0.025 177.276 177.300 0.001 0.000 1.151 187 P CA 1.370 64.478 63.100 0.014 0.000 0.787 187 P CB 0.311 32.032 31.700 0.034 0.000 0.788 188 I N 0.711 121.273 120.570 -0.012 0.000 2.410 188 I HA 0.277 4.447 4.170 0.000 0.000 0.286 188 I C -0.195 175.869 176.117 -0.087 0.000 1.009 188 I CA -0.925 60.350 61.300 -0.043 0.000 1.111 188 I CB 1.988 39.967 38.000 -0.035 0.000 1.262 188 I HN -0.292 nan 8.210 nan 0.000 0.443 189 I N 5.099 125.622 120.570 -0.078 0.000 2.378 189 I HA 0.383 4.553 4.170 0.000 0.000 0.291 189 I C 0.063 176.086 176.117 -0.157 0.000 0.992 189 I CA -0.275 60.979 61.300 -0.077 0.000 1.154 189 I CB 1.612 39.607 38.000 -0.008 0.000 1.315 189 I HN 0.479 nan 8.210 nan 0.000 0.448 190 T N 6.610 121.004 114.554 -0.266 0.000 2.797 190 T HA 0.425 4.775 4.350 0.000 0.000 0.279 190 T C -0.022 174.325 174.700 -0.589 0.000 0.991 190 T CA -0.802 60.985 62.100 -0.521 0.000 0.979 190 T CB 1.620 69.977 68.868 -0.851 0.000 0.943 190 T HN 0.347 nan 8.240 nan 0.000 0.444 191 K N 2.618 122.637 120.400 -0.636 0.000 2.339 191 K HA 0.456 4.776 4.320 0.000 0.000 0.264 191 K C -1.161 175.014 176.600 -0.709 0.000 0.986 191 K CA -0.505 55.361 56.287 -0.700 0.000 0.866 191 K CB 1.013 33.214 32.500 -0.498 0.000 1.103 191 K HN 0.406 nan 8.250 nan 0.000 0.441 192 F N 2.223 121.899 119.950 -0.457 0.000 2.408 192 F HA 0.289 4.816 4.527 0.000 0.000 0.344 192 F C 0.544 176.115 175.800 -0.383 0.000 1.112 192 F CA -0.744 57.036 58.000 -0.366 0.000 1.096 192 F CB 1.178 39.988 39.000 -0.316 0.000 1.129 192 F HN 0.127 nan 8.300 nan 0.000 0.486 193 K N 3.378 123.630 120.400 -0.247 0.000 2.263 193 K HA 0.495 4.815 4.320 0.000 0.000 0.282 193 K C -1.094 175.353 176.600 -0.255 0.000 1.089 193 K CA -0.434 55.482 56.287 -0.619 0.000 0.907 193 K CB 1.261 33.081 32.500 -1.133 0.000 1.148 193 K HN 0.330 nan 8.250 nan 0.000 0.470 194 V N 2.863 122.781 119.914 0.006 0.000 2.384 194 V HA 0.343 4.463 4.120 0.000 0.000 0.287 194 V C 0.201 176.496 176.094 0.334 0.000 1.020 194 V CA -1.021 61.375 62.300 0.160 0.000 0.850 194 V CB 1.313 33.203 31.823 0.113 0.000 0.987 194 V HN 0.850 nan 8.190 nan 0.000 0.436 195 A N 4.401 127.391 122.820 0.285 0.000 2.371 195 A HA 0.405 4.725 4.320 0.000 0.000 0.257 195 A C 0.435 178.096 177.584 0.128 0.000 1.089 195 A CA -0.316 51.848 52.037 0.212 0.000 0.794 195 A CB 0.160 19.249 19.000 0.149 0.000 1.029 195 A HN 0.899 nan 8.150 nan 0.000 0.488 196 K N 0.769 121.212 120.400 0.071 0.000 2.543 196 K HA 0.168 4.488 4.320 0.000 0.000 0.279 196 K C 1.203 177.850 176.600 0.078 0.000 1.001 196 K CA 1.434 57.765 56.287 0.074 0.000 1.088 196 K CB -0.273 32.245 32.500 0.030 0.000 0.863 196 K HN 1.731 nan 8.250 nan 0.000 0.488 197 G N 2.184 111.042 108.800 0.097 0.000 2.195 197 G HA2 -0.254 3.707 3.960 0.000 0.000 0.246 197 G HA3 -0.254 3.707 3.960 0.000 0.000 0.246 197 G C -0.070 174.880 174.900 0.083 0.000 0.984 197 G CA 0.227 45.377 45.100 0.083 0.000 0.633 197 G HN 0.655 nan 8.290 nan 0.000 0.525 198 S N 0.817 116.573 115.700 0.093 0.000 2.585 198 S HA 0.415 4.885 4.470 0.000 0.000 0.273 198 S C 0.576 175.228 174.600 0.085 0.000 1.339 198 S CA -0.203 58.041 58.200 0.074 0.000 1.028 198 S CB 1.010 64.254 63.200 0.074 0.000 0.906 198 S HN 0.443 nan 8.310 nan 0.000 0.528 199 K N 1.769 122.194 120.400 0.042 0.000 2.436 199 K HA 0.399 4.719 4.320 0.000 0.000 0.282 199 K C -0.287 176.367 176.600 0.090 0.000 1.044 199 K CA 0.108 56.435 56.287 0.067 0.000 1.028 199 K CB 0.232 32.676 32.500 -0.093 0.000 0.919 199 K HN 0.652 nan 8.250 nan 0.000 0.474 200 A N 2.118 125.100 122.820 0.271 0.000 2.560 200 A HA 0.580 4.900 4.320 0.000 0.000 0.300 200 A C -0.858 176.910 177.584 0.308 0.000 1.062 200 A CA -0.587 51.635 52.037 0.307 0.000 0.767 200 A CB 1.569 20.718 19.000 0.249 0.000 1.288 200 A HN 0.684 nan 8.150 nan 0.000 0.396 201 G N 0.401 109.382 108.800 0.301 0.000 2.683 201 G HA2 0.514 4.474 3.960 0.000 0.000 0.299 201 G HA3 0.514 4.474 3.960 0.000 0.000 0.299 201 G C -1.176 173.930 174.900 0.342 0.000 1.432 201 G CA -0.464 44.730 45.100 0.156 0.000 0.978 201 G HN 0.944 nan 8.290 nan 0.000 0.513 202 Y N 4.527 125.081 120.300 0.423 0.000 2.640 202 Y HA 0.258 4.808 4.550 0.000 0.000 0.355 202 Y C 1.558 177.650 175.900 0.321 0.000 1.088 202 Y CA -0.635 57.663 58.100 0.330 0.000 1.443 202 Y CB 0.389 38.998 38.460 0.250 0.000 1.224 202 Y HN 0.541 nan 8.280 nan 0.000 0.516 203 I N -0.045 120.469 120.570 -0.093 0.000 3.956 203 I HA 0.157 4.327 4.170 0.000 0.000 0.333 203 I C 1.330 177.253 176.117 -0.324 0.000 1.302 203 I CA 0.191 61.428 61.300 -0.104 0.000 1.122 203 I CB 0.128 38.105 38.000 -0.039 0.000 1.013 203 I HN 0.362 nan 8.210 nan 0.000 0.405 204 D N 3.010 123.030 120.400 -0.633 0.000 2.133 204 D HA -0.132 4.508 4.640 0.000 0.000 0.195 204 D C -0.461 175.633 176.300 -0.342 0.000 0.997 204 D CA 1.940 55.637 54.000 -0.506 0.000 0.840 204 D CB -0.692 39.675 40.800 -0.722 0.000 0.947 204 D HN 0.301 nan 8.370 nan 0.000 0.452 205 P HA -0.060 nan 4.420 nan 0.000 0.219 205 P C 1.143 178.236 177.300 -0.345 0.000 1.146 205 P CA 1.049 63.915 63.100 -0.389 0.000 0.808 205 P CB -0.192 31.117 31.700 -0.652 0.000 0.779 206 I N -6.217 114.141 120.570 -0.354 0.000 4.025 206 I HA 0.276 4.446 4.170 0.000 0.000 0.336 206 I C 0.606 176.658 176.117 -0.109 0.000 1.390 206 I CA -0.377 60.813 61.300 -0.184 0.000 1.099 206 I CB 0.061 37.994 38.000 -0.112 0.000 1.049 206 I HN -0.263 nan 8.210 nan 0.000 0.394 207 S N 1.605 117.241 115.700 -0.107 0.000 2.568 207 S HA 0.421 4.891 4.470 0.000 0.000 0.282 207 S C 1.465 176.023 174.600 -0.070 0.000 1.338 207 S CA 0.342 58.523 58.200 -0.032 0.000 1.045 207 S CB 1.299 64.505 63.200 0.011 0.000 0.873 207 S HN 0.505 nan 8.310 nan 0.000 0.516 208 A N 4.060 126.822 122.820 -0.097 0.000 2.168 208 A HA 0.286 4.606 4.320 0.000 0.000 0.215 208 A C 0.159 177.362 177.584 -0.634 0.000 1.152 208 A CA 0.526 52.343 52.037 -0.366 0.000 0.716 208 A CB -0.329 18.381 19.000 -0.484 0.000 0.794 208 A HN 0.679 nan 8.150 nan 0.000 0.465 209 F N -1.581 118.358 119.950 -0.018 0.000 2.546 209 F HA 0.657 5.184 4.527 0.000 0.000 0.320 209 F C 0.415 176.208 175.800 -0.013 0.000 1.076 209 F CA -0.741 57.254 58.000 -0.009 0.000 0.928 209 F CB 1.810 40.817 39.000 0.012 0.000 1.189 209 F HN 0.038 nan 8.300 nan 0.000 0.465 210 A N 0.640 123.559 122.820 0.165 0.000 2.294 210 A HA 0.633 4.953 4.320 0.000 0.000 0.330 210 A C 0.763 178.391 177.584 0.073 0.000 1.133 210 A CA -0.063 52.020 52.037 0.077 0.000 0.836 210 A CB 0.495 19.517 19.000 0.036 0.000 1.190 210 A HN 1.621 nan 8.150 nan 0.000 0.492 211 G N -0.207 108.622 108.800 0.049 0.000 2.148 211 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 211 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 211 G C 0.460 175.398 174.900 0.063 0.000 0.981 211 G CA 0.842 45.963 45.100 0.036 0.000 0.670 211 G HN 0.780 nan 8.290 nan 0.000 0.528 212 Q N -0.691 119.173 119.800 0.108 0.000 2.352 212 Q HA 0.465 4.805 4.340 0.000 0.000 0.212 212 Q C 1.549 177.648 176.000 0.166 0.000 0.888 212 Q CA 0.083 55.997 55.803 0.186 0.000 0.934 212 Q CB 0.422 29.308 28.738 0.248 0.000 1.093 212 Q HN 0.676 nan 8.270 nan 0.000 0.523 213 L N 2.605 123.905 121.223 0.128 0.000 3.833 213 L HA -0.242 4.098 4.340 0.000 0.000 0.447 213 L C 0.022 176.997 176.870 0.175 0.000 1.213 213 L CA 0.276 55.239 54.840 0.205 0.000 0.801 213 L CB -1.494 40.703 42.059 0.230 0.000 1.676 213 L HN 0.345 nan 8.230 nan 0.000 0.883 214 E N 1.005 121.183 120.200 -0.037 0.000 2.257 214 E HA 0.332 4.682 4.350 0.000 0.000 0.278 214 E C 0.027 176.622 176.600 -0.010 0.000 1.049 214 E CA -0.511 55.891 56.400 0.003 0.000 0.876 214 E CB 0.847 30.545 29.700 -0.002 0.000 1.035 214 E HN 0.239 nan 8.360 nan 0.000 0.419 215 M N 5.867 125.569 119.600 0.171 0.000 2.167 215 M HA 0.292 4.772 4.480 0.000 0.000 0.333 215 M C -1.645 174.761 176.300 0.178 0.000 1.030 215 M CA -0.781 54.669 55.300 0.250 0.000 0.963 215 M CB 1.135 33.951 32.600 0.360 0.000 1.589 215 M HN 0.513 nan 8.290 nan 0.000 0.431 216 L N 5.864 127.191 121.223 0.174 0.000 2.312 216 L HA 0.654 4.994 4.340 0.000 0.000 0.281 216 L C -1.527 175.513 176.870 0.284 0.000 1.070 216 L CA -0.032 54.914 54.840 0.176 0.000 0.805 216 L CB 0.843 42.953 42.059 0.085 0.000 1.174 216 L HN 0.725 nan 8.230 nan 0.000 0.434 217 L N 6.207 127.516 121.223 0.143 0.000 2.334 217 L HA 0.626 4.966 4.340 0.000 0.000 0.273 217 L C -2.110 174.641 176.870 -0.197 0.000 1.013 217 L CA -2.045 52.759 54.840 -0.061 0.000 0.816 217 L CB 1.823 43.786 42.059 -0.161 0.000 1.278 217 L HN 0.509 nan 8.230 nan 0.000 0.431 218 P HA 0.064 nan 4.420 nan 0.000 0.270 218 P C -1.009 176.132 177.300 -0.264 0.000 1.223 218 P CA -0.421 62.275 63.100 -0.673 0.000 0.785 218 P CB 0.493 31.666 31.700 -0.878 0.000 0.923 219 R N 0.677 120.967 120.500 -0.350 0.000 2.649 219 R HA 0.131 4.471 4.340 0.000 0.000 0.270 219 R C -0.073 176.154 176.300 -0.122 0.000 1.105 219 R CA -0.314 55.540 56.100 -0.410 0.000 1.193 219 R CB -0.551 29.247 30.300 -0.836 0.000 1.120 219 R HN 0.549 nan 8.270 nan 0.000 0.561 220 H N -1.451 117.516 119.070 -0.170 0.000 2.791 220 H HA -0.143 4.413 4.556 0.000 0.000 0.302 220 H C -1.080 174.166 175.328 -0.136 0.000 1.198 220 H CA 0.977 56.950 56.048 -0.124 0.000 1.145 220 H CB -1.088 28.636 29.762 -0.063 0.000 1.385 220 H HN 0.629 nan 8.280 nan 0.000 0.409 221 S N -0.066 115.579 115.700 -0.092 0.000 2.585 221 S HA 0.500 4.970 4.470 0.000 0.000 0.277 221 S C 0.430 174.986 174.600 -0.072 0.000 1.241 221 S CA -0.367 57.795 58.200 -0.064 0.000 1.041 221 S CB 1.859 65.019 63.200 -0.067 0.000 0.987 221 S HN 0.343 nan 8.310 nan 0.000 0.512 222 T N 3.034 117.566 114.554 -0.037 0.000 2.829 222 T HA 0.603 4.953 4.350 0.000 0.000 0.280 222 T C -1.113 173.622 174.700 0.058 0.000 0.999 222 T CA -0.439 61.613 62.100 -0.080 0.000 0.983 222 T CB 0.460 69.285 68.868 -0.071 0.000 0.968 222 T HN 0.568 nan 8.240 nan 0.000 0.446 223 Y N 0.135 120.452 120.300 0.030 0.000 2.576 223 Y HA 0.762 5.312 4.550 0.000 0.000 0.346 223 Y C -0.696 175.278 175.900 0.124 0.000 1.018 223 Y CA -1.542 56.616 58.100 0.096 0.000 1.050 223 Y CB 1.077 39.641 38.460 0.173 0.000 1.280 223 Y HN 0.676 nan 8.280 nan 0.000 0.474 224 H N 1.622 120.812 119.070 0.199 0.000 2.481 224 H HA 0.568 5.124 4.556 0.000 0.000 0.333 224 H C -1.445 173.968 175.328 0.141 0.000 1.066 224 H CA -0.844 55.266 56.048 0.103 0.000 1.209 224 H CB 1.012 30.810 29.762 0.060 0.000 1.445 224 H HN 0.718 nan 8.280 nan 0.000 0.488 225 I N 5.545 125.999 120.570 -0.192 0.000 2.363 225 I HA 0.006 4.176 4.170 0.000 0.000 0.292 225 I C 0.666 176.720 176.117 -0.104 0.000 1.075 225 I CA 0.291 61.543 61.300 -0.080 0.000 1.333 225 I CB 0.885 38.856 38.000 -0.048 0.000 1.415 225 I HN 0.740 nan 8.210 nan 0.000 0.502 226 D N 3.456 123.872 120.400 0.027 0.000 2.240 226 D HA 0.014 4.654 4.640 0.000 0.000 0.206 226 D C 0.193 176.513 176.300 0.033 0.000 0.963 226 D CA 0.966 55.014 54.000 0.080 0.000 0.863 226 D CB 0.310 41.159 40.800 0.082 0.000 0.973 226 D HN 0.549 nan 8.370 nan 0.000 0.501 227 D N -0.872 119.531 120.400 0.006 0.000 2.837 227 D HA 0.368 5.008 4.640 0.000 0.000 0.220 227 D C -1.460 174.851 176.300 0.019 0.000 1.236 227 D CA -0.421 53.588 54.000 0.015 0.000 0.838 227 D CB 1.833 42.639 40.800 0.010 0.000 1.647 227 D HN -0.278 nan 8.370 nan 0.000 0.486 228 M N 3.211 122.847 119.600 0.061 0.000 2.224 228 M HA 0.462 4.943 4.480 0.000 0.000 0.281 228 M C -1.003 175.454 176.300 0.262 0.000 1.025 228 M CA -0.652 54.725 55.300 0.129 0.000 0.954 228 M CB 2.327 34.994 32.600 0.111 0.000 1.639 228 M HN 0.408 nan 8.290 nan 0.000 0.461 229 R N 2.537 123.179 120.500 0.235 0.000 2.774 229 R HA 0.810 5.151 4.340 0.000 0.000 0.272 229 R C -1.668 174.575 176.300 -0.094 0.000 1.000 229 R CA -1.055 55.158 56.100 0.189 0.000 0.906 229 R CB 1.606 31.960 30.300 0.089 0.000 1.227 229 R HN 0.591 nan 8.270 nan 0.000 0.468 230 L N 1.842 122.833 121.223 -0.386 0.000 2.436 230 L HA 0.230 4.570 4.340 0.000 0.000 0.265 230 L C 0.871 177.628 176.870 -0.188 0.000 1.168 230 L CA -0.456 54.129 54.840 -0.425 0.000 0.815 230 L CB 1.226 42.962 42.059 -0.539 0.000 1.109 230 L HN 0.912 nan 8.230 nan 0.000 0.462 231 S N 0.234 115.846 115.700 -0.146 0.000 2.617 231 S HA 0.096 4.566 4.470 0.000 0.000 0.259 231 S C 1.188 175.743 174.600 -0.075 0.000 1.301 231 S CA -0.255 57.895 58.200 -0.084 0.000 0.984 231 S CB 1.082 64.243 63.200 -0.065 0.000 0.954 231 S HN 0.662 nan 8.310 nan 0.000 0.572 232 S N 1.200 116.870 115.700 -0.049 0.000 2.370 232 S HA -0.171 4.299 4.470 0.000 0.000 0.226 232 S C 1.300 175.875 174.600 -0.041 0.000 1.033 232 S CA 1.280 59.457 58.200 -0.039 0.000 1.011 232 S CB -0.860 62.324 63.200 -0.026 0.000 0.852 232 S HN 0.950 nan 8.310 nan 0.000 0.457 233 D N 0.634 121.009 120.400 -0.042 0.000 2.340 233 D HA 0.217 4.857 4.640 0.000 0.000 0.220 233 D C 1.319 177.590 176.300 -0.047 0.000 1.039 233 D CA 0.649 54.627 54.000 -0.037 0.000 0.866 233 D CB -0.699 40.083 40.800 -0.029 0.000 0.913 233 D HN 0.517 nan 8.370 nan 0.000 0.523 234 G N 0.924 109.682 108.800 -0.070 0.000 2.148 234 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 234 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 234 G C 1.049 175.901 174.900 -0.080 0.000 0.981 234 G CA 0.465 45.510 45.100 -0.093 0.000 0.670 234 G HN 0.396 nan 8.290 nan 0.000 0.528 235 K N -0.432 119.932 120.400 -0.061 0.000 2.379 235 K HA 0.141 4.461 4.320 0.000 0.000 0.194 235 K C 1.037 177.611 176.600 -0.042 0.000 1.031 235 K CA 0.626 56.888 56.287 -0.041 0.000 1.037 235 K CB 0.515 32.999 32.500 -0.027 0.000 0.824 235 K HN 0.624 nan 8.250 nan 0.000 0.516 236 Q N 0.163 119.925 119.800 -0.065 0.000 2.421 236 Q HA 0.471 4.811 4.340 0.000 0.000 0.280 236 Q C -0.990 174.955 176.000 -0.091 0.000 1.085 236 Q CA -0.570 55.200 55.803 -0.056 0.000 0.807 236 Q CB 2.790 31.504 28.738 -0.040 0.000 1.405 236 Q HN 0.004 nan 8.270 nan 0.000 0.419 237 I N 2.539 123.076 120.570 -0.055 0.000 2.321 237 I HA 0.277 4.447 4.170 0.000 0.000 0.291 237 I C -0.591 175.514 176.117 -0.020 0.000 0.998 237 I CA -0.717 60.563 61.300 -0.034 0.000 1.227 237 I CB 0.871 38.912 38.000 0.069 0.000 1.368 237 I HN 0.350 nan 8.210 nan 0.000 0.466 238 I N 7.783 128.341 120.570 -0.020 0.000 2.304 238 I HA 0.385 4.555 4.170 0.000 0.000 0.291 238 I C 0.121 176.222 176.117 -0.027 0.000 1.018 238 I CA -0.364 60.918 61.300 -0.029 0.000 1.260 238 I CB 0.752 38.739 38.000 -0.022 0.000 1.390 238 I HN 0.402 nan 8.210 nan 0.000 0.475 239 I N 5.604 126.122 120.570 -0.086 0.000 2.404 239 I HA 0.323 4.493 4.170 0.000 0.000 0.293 239 I C 0.134 176.134 176.117 -0.196 0.000 0.992 239 I CA -0.336 60.895 61.300 -0.114 0.000 1.149 239 I CB 1.966 39.881 38.000 -0.141 0.000 1.315 239 I HN 0.454 nan 8.210 nan 0.000 0.446 240 T N 5.305 119.768 114.554 -0.152 0.000 2.779 240 T HA 0.727 5.077 4.350 0.000 0.000 0.280 240 T C -0.323 174.281 174.700 -0.161 0.000 0.987 240 T CA -0.542 61.444 62.100 -0.190 0.000 0.966 240 T CB 1.563 70.360 68.868 -0.118 0.000 0.933 240 T HN 0.700 nan 8.240 nan 0.000 0.442 241 A N 2.514 125.200 122.820 -0.223 0.000 2.454 241 A HA 0.805 5.125 4.320 0.000 0.000 0.302 241 A C -0.214 177.359 177.584 -0.019 0.000 1.079 241 A CA -0.837 51.161 52.037 -0.065 0.000 0.731 241 A CB 1.476 20.446 19.000 -0.051 0.000 1.299 241 A HN 0.628 nan 8.150 nan 0.000 0.413 242 T N 2.294 116.908 114.554 0.101 0.000 2.758 242 T HA 0.428 4.778 4.350 0.000 0.000 0.285 242 T C -0.090 174.714 174.700 0.172 0.000 0.981 242 T CA -0.132 62.008 62.100 0.066 0.000 0.965 242 T CB 0.583 69.490 68.868 0.064 0.000 0.927 242 T HN 0.602 nan 8.240 nan 0.000 0.448 243 M N 4.496 124.174 119.600 0.129 0.000 2.188 243 M HA 0.343 4.823 4.480 0.000 0.000 0.354 243 M C 0.874 177.235 176.300 0.102 0.000 1.342 243 M CA -0.074 55.306 55.300 0.132 0.000 1.117 243 M CB 0.325 32.947 32.600 0.036 0.000 1.670 243 M HN 0.717 nan 8.290 nan 0.000 0.466 244 M N 2.395 122.055 119.600 0.100 0.000 2.257 244 M HA 0.332 4.812 4.480 0.000 0.000 0.260 244 M C 0.772 177.094 176.300 0.035 0.000 1.102 244 M CA 1.239 56.576 55.300 0.062 0.000 1.169 244 M CB 0.278 32.908 32.600 0.050 0.000 1.323 244 M HN 0.853 nan 8.290 nan 0.000 0.447 245 G N -0.927 107.884 108.800 0.018 0.000 2.369 245 G HA2 0.046 4.006 3.960 0.000 0.000 0.293 245 G HA3 0.046 4.006 3.960 0.000 0.000 0.293 245 G C -1.317 173.566 174.900 -0.029 0.000 1.301 245 G CA -0.452 44.640 45.100 -0.014 0.000 0.913 245 G HN 0.178 nan 8.290 nan 0.000 0.540 246 T N -1.099 113.425 114.554 -0.050 0.000 2.925 246 T HA 0.662 5.012 4.350 0.000 0.000 0.285 246 T C 1.328 176.015 174.700 -0.022 0.000 1.021 246 T CA 0.903 62.975 62.100 -0.047 0.000 1.042 246 T CB 1.402 70.202 68.868 -0.113 0.000 1.037 246 T HN 1.807 nan 8.240 nan 0.000 0.481 247 A N 3.818 126.642 122.820 0.006 0.000 2.178 247 A HA 0.327 4.647 4.320 0.000 0.000 0.211 247 A C 0.763 178.297 177.584 -0.082 0.000 1.157 247 A CA 0.176 52.195 52.037 -0.031 0.000 0.780 247 A CB -0.062 18.924 19.000 -0.023 0.000 0.828 247 A HN 0.684 nan 8.150 nan 0.000 0.476 248 I N 2.229 122.753 120.570 -0.076 0.000 2.281 248 I HA 0.193 4.363 4.170 0.000 0.000 0.293 248 I C -0.830 175.269 176.117 -0.030 0.000 1.085 248 I CA 0.031 61.290 61.300 -0.068 0.000 1.257 248 I CB -0.387 37.581 38.000 -0.054 0.000 1.430 248 I HN 0.187 nan 8.210 nan 0.000 0.489 249 N N 7.962 126.650 118.700 -0.021 0.000 2.752 249 N HA 0.272 5.012 4.740 0.000 0.000 0.260 249 N C -2.374 173.140 175.510 0.008 0.000 1.562 249 N CA -0.746 52.304 53.050 0.000 0.000 0.788 249 N CB 1.493 39.976 38.487 -0.006 0.000 1.192 249 N HN 0.375 nan 8.380 nan 0.000 0.503 250 P HA 0.191 nan 4.420 nan 0.000 0.271 250 P C 0.401 177.713 177.300 0.020 0.000 1.218 250 P CA 0.059 63.171 63.100 0.019 0.000 0.780 250 P CB 1.117 32.836 31.700 0.031 0.000 0.901 251 K N 0.000 120.408 120.400 0.013 0.000 2.780 251 K HA 0.000 4.320 4.320 0.000 0.000 0.191 251 K CA 0.000 56.294 56.287 0.011 0.000 0.838 251 K CB 0.000 32.508 32.500 0.014 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543