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 2oif_1_C DATA FIRST_RESID 9 DATA SEQUENCE VFSEEKEALV LKSWAIMKKD SANLGLRFFL KIFEIAPSAR QMFPFLRDSD DATA SEQUENCE VPLETNPKLK THAVSVFVMT CEAAAQLRKA GKITVRETTL KRLGGTHLKY DATA SEQUENCE GVADGHFEVT RFALLETIKE ALPADMWGPE MRNAWGEAYD QLVAAIKQEM DATA SEQUENCE KP 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.156 176.094 0.103 0.000 1.182 9 V CA 0.000 62.329 62.300 0.048 0.000 1.235 9 V CB 0.000 31.838 31.823 0.024 0.000 1.184 10 F N 4.535 124.447 119.950 -0.064 0.000 1.950 10 F HA -0.144 4.383 4.527 0.000 0.000 0.126 10 F C 1.064 176.820 175.800 -0.074 0.000 0.984 10 F CA 0.620 58.573 58.000 -0.079 0.000 0.596 10 F CB -0.163 38.777 39.000 -0.100 0.000 0.680 10 F HN 0.555 nan 8.300 nan 0.000 0.750 11 S N 3.295 118.787 115.700 -0.346 0.000 2.580 11 S HA 0.052 4.522 4.470 0.000 0.000 0.266 11 S C 1.306 175.726 174.600 -0.300 0.000 1.354 11 S CA 0.014 58.049 58.200 -0.274 0.000 1.008 11 S CB 1.174 64.220 63.200 -0.257 0.000 0.898 11 S HN 0.810 nan 8.310 nan 0.000 0.555 12 E N 0.618 120.711 120.200 -0.177 0.000 2.077 12 E HA -0.172 4.178 4.350 0.000 0.000 0.193 12 E C 1.940 178.440 176.600 -0.166 0.000 0.989 12 E CA 1.392 57.710 56.400 -0.136 0.000 0.800 12 E CB -0.140 29.510 29.700 -0.084 0.000 0.746 12 E HN 0.815 nan 8.360 nan 0.000 0.452 13 E N 0.382 120.472 120.200 -0.184 0.000 2.058 13 E HA -0.229 4.121 4.350 0.000 0.000 0.194 13 E C 2.100 178.556 176.600 -0.240 0.000 0.997 13 E CA 1.304 57.600 56.400 -0.174 0.000 0.801 13 E CB -0.024 29.580 29.700 -0.159 0.000 0.746 13 E HN 0.207 nan 8.360 nan 0.000 0.450 14 K N 0.769 120.921 120.400 -0.414 0.000 2.057 14 K HA -0.159 4.161 4.320 0.000 0.000 0.206 14 K C 2.217 178.550 176.600 -0.446 0.000 1.050 14 K CA 0.978 56.915 56.287 -0.583 0.000 0.935 14 K CB -0.096 31.725 32.500 -1.132 0.000 0.715 14 K HN 0.124 nan 8.250 nan 0.000 0.439 15 E N 0.979 120.952 120.200 -0.379 0.000 2.097 15 E HA -0.244 4.106 4.350 0.000 0.000 0.196 15 E C 1.953 178.519 176.600 -0.055 0.000 1.000 15 E CA 1.298 57.653 56.400 -0.075 0.000 0.804 15 E CB -0.052 29.631 29.700 -0.028 0.000 0.740 15 E HN 0.340 nan 8.360 nan 0.000 0.454 16 A N 0.811 123.585 122.820 -0.078 0.000 1.930 16 A HA -0.124 4.196 4.320 0.000 0.000 0.217 16 A C 2.197 179.780 177.584 -0.002 0.000 1.175 16 A CA 0.997 53.017 52.037 -0.029 0.000 0.627 16 A CB -0.534 18.443 19.000 -0.037 0.000 0.815 16 A HN 0.279 nan 8.150 nan 0.000 0.443 17 L N -0.637 120.565 121.223 -0.036 0.000 2.017 17 L HA -0.160 4.180 4.340 0.000 0.000 0.208 17 L C 2.524 179.439 176.870 0.076 0.000 1.073 17 L CA 1.121 55.971 54.840 0.016 0.000 0.745 17 L CB -0.686 41.353 42.059 -0.035 0.000 0.894 17 L HN 0.232 nan 8.230 nan 0.000 0.432 18 V N 0.126 119.995 119.914 -0.076 0.000 2.295 18 V HA -0.290 3.830 4.120 0.000 0.000 0.246 18 V C 2.429 178.620 176.094 0.162 0.000 1.049 18 V CA 1.676 63.867 62.300 -0.182 0.000 1.024 18 V CB -0.390 31.132 31.823 -0.501 0.000 0.648 18 V HN 0.335 nan 8.190 nan 0.000 0.447 19 L N 0.379 121.677 121.223 0.125 0.000 2.046 19 L HA -0.216 4.124 4.340 0.000 0.000 0.208 19 L C 2.662 179.663 176.870 0.220 0.000 1.077 19 L CA 2.259 57.215 54.840 0.194 0.000 0.747 19 L CB -0.656 41.471 42.059 0.115 0.000 0.896 19 L HN 0.486 nan 8.230 nan 0.000 0.432 20 K N -0.370 120.135 120.400 0.175 0.000 2.288 20 K HA -0.060 4.260 4.320 0.000 0.000 0.201 20 K C 2.062 178.785 176.600 0.205 0.000 1.048 20 K CA 1.345 57.723 56.287 0.152 0.000 0.956 20 K CB -0.198 32.367 32.500 0.108 0.000 0.746 20 K HN 0.277 nan 8.250 nan 0.000 0.461 21 S N 0.691 116.586 115.700 0.325 0.000 2.371 21 S HA -0.127 4.343 4.470 0.000 0.000 0.221 21 S C 1.857 176.712 174.600 0.425 0.000 1.036 21 S CA 0.058 58.487 58.200 0.382 0.000 0.965 21 S CB -1.175 62.353 63.200 0.547 0.000 0.845 21 S HN 0.604 nan 8.310 nan 0.000 0.475 22 W N 2.707 124.212 121.300 0.343 0.000 2.342 22 W HA -0.173 4.487 4.660 0.000 0.000 0.297 22 W C 2.353 178.961 176.519 0.149 0.000 1.213 22 W CA 1.117 58.617 57.345 0.259 0.000 1.251 22 W CB -0.315 29.317 29.460 0.287 0.000 1.136 22 W HN 0.466 nan 8.180 nan 0.000 0.526 23 A N 0.945 123.789 122.820 0.040 0.000 1.948 23 A HA -0.233 4.087 4.320 0.000 0.000 0.220 23 A C 1.941 179.444 177.584 -0.134 0.000 1.177 23 A CA 2.046 54.016 52.037 -0.112 0.000 0.636 23 A CB -0.983 18.018 19.000 0.002 0.000 0.815 23 A HN 0.405 nan 8.150 nan 0.000 0.449 24 I N -1.161 119.391 120.570 -0.030 0.000 2.235 24 I HA -0.227 3.944 4.170 0.000 0.000 0.241 24 I C 2.702 178.786 176.117 -0.055 0.000 1.085 24 I CA 1.350 62.636 61.300 -0.024 0.000 1.378 24 I CB -0.304 37.719 38.000 0.037 0.000 1.076 24 I HN 0.320 nan 8.210 nan 0.000 0.415 25 M N 0.227 119.827 119.600 0.000 0.000 2.229 25 M HA -0.199 4.281 4.480 0.000 0.000 0.264 25 M C 2.311 178.555 176.300 -0.093 0.000 1.063 25 M CA 1.376 56.720 55.300 0.073 0.000 1.114 25 M CB -0.449 32.355 32.600 0.340 0.000 1.387 25 M HN 0.131 nan 8.290 nan 0.000 0.420 26 K N 1.334 121.364 120.400 -0.616 0.000 2.113 26 K HA -0.195 4.125 4.320 0.000 0.000 0.208 26 K C 1.474 177.879 176.600 -0.325 0.000 1.047 26 K CA 1.500 57.251 56.287 -0.894 0.000 0.928 26 K CB 0.029 31.836 32.500 -1.156 0.000 0.716 26 K HN 0.305 nan 8.250 nan 0.000 0.446 27 K N -0.344 119.926 120.400 -0.217 0.000 2.504 27 K HA -0.093 4.227 4.320 0.000 0.000 0.195 27 K C 0.477 177.041 176.600 -0.059 0.000 1.036 27 K CA 0.927 57.145 56.287 -0.114 0.000 0.984 27 K CB 0.190 32.633 32.500 -0.094 0.000 0.788 27 K HN 0.125 nan 8.250 nan 0.000 0.488 28 D N -0.873 119.505 120.400 -0.036 0.000 2.651 28 D HA 0.009 4.649 4.640 0.000 0.000 0.280 28 D C 1.065 177.373 176.300 0.014 0.000 1.496 28 D CA 0.047 54.038 54.000 -0.015 0.000 0.792 28 D CB 0.358 41.141 40.800 -0.028 0.000 1.144 28 D HN -0.015 nan 8.370 nan 0.000 0.470 29 S N -0.747 115.009 115.700 0.092 0.000 2.419 29 S HA -0.166 4.304 4.470 0.000 0.000 0.235 29 S C 2.165 176.821 174.600 0.092 0.000 1.019 29 S CA 0.969 59.305 58.200 0.226 0.000 0.982 29 S CB -0.218 63.246 63.200 0.441 0.000 0.789 29 S HN 0.236 nan 8.310 nan 0.000 0.490 30 A N 3.002 125.853 122.820 0.052 0.000 1.858 30 A HA -0.157 4.163 4.320 0.000 0.000 0.216 30 A C 2.159 179.725 177.584 -0.031 0.000 1.190 30 A CA 1.943 53.992 52.037 0.019 0.000 0.617 30 A CB -1.386 17.621 19.000 0.012 0.000 0.827 30 A HN 0.640 nan 8.150 nan 0.000 0.443 31 N N 0.040 118.711 118.700 -0.048 0.000 2.084 31 N HA -0.102 4.638 4.740 0.000 0.000 0.190 31 N C 1.566 176.993 175.510 -0.139 0.000 1.030 31 N CA 1.849 54.856 53.050 -0.071 0.000 0.849 31 N CB -0.422 38.028 38.487 -0.061 0.000 1.012 31 N HN 0.459 nan 8.380 nan 0.000 0.423 32 L N -0.686 120.394 121.223 -0.238 0.000 2.083 32 L HA -0.008 4.332 4.340 0.000 0.000 0.209 32 L C 2.441 178.917 176.870 -0.658 0.000 1.083 32 L CA 1.293 55.844 54.840 -0.481 0.000 0.752 32 L CB -0.948 40.720 42.059 -0.651 0.000 0.899 32 L HN 0.354 nan 8.230 nan 0.000 0.433 33 G N 0.086 108.559 108.800 -0.544 0.000 2.402 33 G HA2 -0.257 3.703 3.960 0.000 0.000 0.216 33 G HA3 -0.257 3.703 3.960 0.000 0.000 0.216 33 G C 1.568 176.532 174.900 0.107 0.000 1.162 33 G CA 0.536 45.547 45.100 -0.147 0.000 0.777 33 G HN 0.192 nan 8.290 nan 0.000 0.539 34 L N 0.661 121.889 121.223 0.008 0.000 2.017 34 L HA 0.074 4.414 4.340 0.000 0.000 0.208 34 L C 2.875 179.780 176.870 0.059 0.000 1.073 34 L CA 1.642 56.510 54.840 0.046 0.000 0.745 34 L CB -0.575 41.489 42.059 0.008 0.000 0.894 34 L HN 0.118 nan 8.230 nan 0.000 0.432 35 R N -1.476 119.021 120.500 -0.006 0.000 2.103 35 R HA -0.234 4.106 4.340 0.000 0.000 0.242 35 R C 2.237 178.559 176.300 0.038 0.000 1.142 35 R CA 1.806 57.899 56.100 -0.013 0.000 0.960 35 R CB -0.783 29.473 30.300 -0.074 0.000 0.858 35 R HN 0.393 nan 8.270 nan 0.000 0.439 36 F N 0.836 120.707 119.950 -0.132 0.000 2.069 36 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 36 F C 1.762 177.453 175.800 -0.181 0.000 1.113 36 F CA 1.350 59.269 58.000 -0.135 0.000 1.214 36 F CB -0.645 38.309 39.000 -0.077 0.000 0.978 36 F HN -0.148 nan 8.300 nan 0.000 0.474 37 F N 0.286 120.004 119.950 -0.386 0.000 2.259 37 F HA -0.084 4.443 4.527 0.000 0.000 0.298 37 F C 2.302 177.779 175.800 -0.538 0.000 1.088 37 F CA 1.035 58.634 58.000 -0.669 0.000 1.358 37 F CB -0.781 37.947 39.000 -0.453 0.000 1.040 37 F HN -0.048 nan 8.300 nan 0.000 0.505 38 L N -0.392 120.817 121.223 -0.022 0.000 2.131 38 L HA -0.214 4.126 4.340 0.000 0.000 0.210 38 L C 2.447 179.302 176.870 -0.026 0.000 1.092 38 L CA 1.180 56.054 54.840 0.057 0.000 0.759 38 L CB -0.529 41.574 42.059 0.074 0.000 0.903 38 L HN 0.028 nan 8.230 nan 0.000 0.435 39 K N 1.136 121.485 120.400 -0.084 0.000 2.057 39 K HA -0.123 4.197 4.320 0.000 0.000 0.206 39 K C 1.855 178.381 176.600 -0.124 0.000 1.050 39 K CA 1.425 57.677 56.287 -0.059 0.000 0.935 39 K CB -0.315 32.176 32.500 -0.015 0.000 0.715 39 K HN 0.138 nan 8.250 nan 0.000 0.439 40 I N 0.081 120.435 120.570 -0.360 0.000 2.151 40 I HA -0.288 3.882 4.170 0.000 0.000 0.243 40 I C 1.612 177.576 176.117 -0.255 0.000 1.080 40 I CA 1.360 62.395 61.300 -0.442 0.000 1.339 40 I CB -0.333 37.112 38.000 -0.926 0.000 1.039 40 I HN 0.072 nan 8.210 nan 0.000 0.409 41 F N 0.517 120.444 119.950 -0.037 0.000 2.456 41 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 41 F C 2.464 178.269 175.800 0.008 0.000 1.104 41 F CA 0.797 58.796 58.000 -0.001 0.000 1.435 41 F CB -0.874 38.125 39.000 -0.002 0.000 1.078 41 F HN 0.180 nan 8.300 nan 0.000 0.546 42 E N 0.866 121.149 120.200 0.137 0.000 2.072 42 E HA -0.159 4.191 4.350 0.000 0.000 0.190 42 E C 2.195 178.839 176.600 0.074 0.000 0.982 42 E CA 1.185 57.641 56.400 0.093 0.000 0.803 42 E CB -0.136 29.602 29.700 0.063 0.000 0.755 42 E HN 0.391 nan 8.360 nan 0.000 0.453 43 I N 0.785 121.392 120.570 0.062 0.000 2.233 43 I HA -0.121 4.049 4.170 0.000 0.000 0.243 43 I C 1.129 177.276 176.117 0.051 0.000 1.093 43 I CA 0.965 62.291 61.300 0.044 0.000 1.380 43 I CB 0.097 38.120 38.000 0.039 0.000 1.067 43 I HN 0.050 nan 8.210 nan 0.000 0.413 44 A N 0.284 123.159 122.820 0.091 0.000 3.030 44 A HA 0.467 4.787 4.320 0.000 0.000 0.335 44 A C -1.932 175.760 177.584 0.180 0.000 1.089 44 A CA -1.089 51.015 52.037 0.113 0.000 0.807 44 A CB -0.112 18.959 19.000 0.117 0.000 1.099 44 A HN -0.018 nan 8.150 nan 0.000 0.474 45 P HA -0.214 nan 4.420 nan 0.000 0.218 45 P C 1.860 179.215 177.300 0.092 0.000 1.146 45 P CA 2.086 65.257 63.100 0.118 0.000 0.813 45 P CB 0.201 31.939 31.700 0.062 0.000 0.778 46 S N -0.472 115.286 115.700 0.096 0.000 2.399 46 S HA -0.148 4.322 4.470 0.000 0.000 0.231 46 S C 2.082 176.757 174.600 0.126 0.000 1.022 46 S CA 1.117 59.367 58.200 0.084 0.000 0.983 46 S CB -1.416 61.833 63.200 0.082 0.000 0.803 46 S HN 0.138 nan 8.310 nan 0.000 0.480 47 A N 2.333 125.294 122.820 0.235 0.000 2.024 47 A HA -0.080 4.240 4.320 0.000 0.000 0.220 47 A C 2.267 180.036 177.584 0.307 0.000 1.164 47 A CA 1.419 53.657 52.037 0.335 0.000 0.643 47 A CB -0.830 18.468 19.000 0.497 0.000 0.806 47 A HN 0.575 nan 8.150 nan 0.000 0.451 48 R N -0.731 119.760 120.500 -0.014 0.000 2.103 48 R HA -0.203 4.137 4.340 0.000 0.000 0.242 48 R C 1.876 178.071 176.300 -0.174 0.000 1.142 48 R CA 1.769 57.571 56.100 -0.496 0.000 0.960 48 R CB -0.215 29.722 30.300 -0.604 0.000 0.858 48 R HN 0.468 nan 8.270 nan 0.000 0.439 49 Q N -0.127 119.619 119.800 -0.090 0.000 2.364 49 Q HA -0.134 4.206 4.340 0.000 0.000 0.209 49 Q C 1.793 177.744 176.000 -0.081 0.000 0.977 49 Q CA 1.098 56.853 55.803 -0.079 0.000 0.885 49 Q CB -0.148 28.563 28.738 -0.045 0.000 0.941 49 Q HN 0.447 nan 8.270 nan 0.000 0.464 50 M N -0.822 118.723 119.600 -0.090 0.000 2.492 50 M HA -0.008 4.472 4.480 0.000 0.000 0.262 50 M C -0.453 175.593 176.300 -0.424 0.000 1.090 50 M CA 0.482 55.641 55.300 -0.236 0.000 1.110 50 M CB 0.333 32.710 32.600 -0.373 0.000 1.407 50 M HN -0.076 nan 8.290 nan 0.000 0.470 51 F N -0.361 119.399 119.950 -0.317 0.000 2.385 51 F HA 0.296 4.823 4.527 0.000 0.000 0.360 51 F C -1.757 173.705 175.800 -0.564 0.000 1.122 51 F CA -2.407 55.240 58.000 -0.588 0.000 1.090 51 F CB 0.402 38.807 39.000 -0.990 0.000 1.150 51 F HN -0.131 nan 8.300 nan 0.000 0.472 52 P HA -0.247 nan 4.420 nan 0.000 0.216 52 P C 1.433 178.702 177.300 -0.053 0.000 1.153 52 P CA 1.614 64.683 63.100 -0.051 0.000 0.858 52 P CB -0.149 31.608 31.700 0.096 0.000 0.789 53 F N -2.566 117.390 119.950 0.010 0.000 2.771 53 F HA 0.117 4.644 4.527 0.000 0.000 0.299 53 F C 1.311 177.086 175.800 -0.041 0.000 1.177 53 F CA 0.587 58.575 58.000 -0.020 0.000 1.450 53 F CB -1.305 37.671 39.000 -0.039 0.000 1.114 53 F HN -0.153 nan 8.300 nan 0.000 0.587 54 L N 0.465 121.476 121.223 -0.353 0.000 2.766 54 L HA 0.274 4.614 4.340 0.000 0.000 0.242 54 L C 0.486 177.247 176.870 -0.183 0.000 1.136 54 L CA -0.156 54.513 54.840 -0.285 0.000 0.933 54 L CB -0.037 41.734 42.059 -0.480 0.000 1.241 54 L HN -0.032 nan 8.230 nan 0.000 0.522 55 R N 1.508 121.930 120.500 -0.131 0.000 2.235 55 R HA 0.283 4.623 4.340 0.000 0.000 0.338 55 R C -0.800 175.470 176.300 -0.049 0.000 1.087 55 R CA -0.097 55.953 56.100 -0.084 0.000 0.948 55 R CB 0.640 30.901 30.300 -0.065 0.000 1.099 55 R HN -0.017 nan 8.270 nan 0.000 0.483 56 D N 0.476 120.848 120.400 -0.047 0.000 4.381 56 D HA -0.086 4.554 4.640 0.000 0.000 0.128 56 D C -0.630 175.650 176.300 -0.033 0.000 0.473 56 D CA -0.009 53.974 54.000 -0.028 0.000 0.602 56 D CB -0.251 40.541 40.800 -0.013 0.000 1.660 56 D HN 0.417 nan 8.370 nan 0.000 0.116 57 S N 1.389 117.065 115.700 -0.041 0.000 3.442 57 S HA 0.042 4.513 4.470 0.000 0.000 0.237 57 S C 0.831 175.417 174.600 -0.023 0.000 0.992 57 S CA 0.266 58.444 58.200 -0.038 0.000 1.381 57 S CB -0.011 63.164 63.200 -0.042 0.000 1.566 57 S HN 0.259 nan 8.310 nan 0.000 0.559 58 D N 0.522 120.912 120.400 -0.018 0.000 2.409 58 D HA 0.027 4.667 4.640 0.000 0.000 0.301 58 D C 0.422 176.717 176.300 -0.009 0.000 1.095 58 D CA 0.039 54.032 54.000 -0.011 0.000 0.929 58 D CB -0.143 40.653 40.800 -0.007 0.000 1.623 58 D HN 0.508 nan 8.370 nan 0.000 0.506 59 V N 1.491 121.400 119.914 -0.008 0.000 2.461 59 V HA 0.452 4.572 4.120 0.000 0.000 0.275 59 V C -2.609 173.481 176.094 -0.007 0.000 1.047 59 V CA -1.781 60.517 62.300 -0.003 0.000 0.955 59 V CB 0.609 32.435 31.823 0.005 0.000 0.988 59 V HN -0.170 nan 8.190 nan 0.000 0.471 60 P HA 0.233 nan 4.420 nan 0.000 0.268 60 P C 1.066 178.369 177.300 0.005 0.000 1.205 60 P CA -0.182 62.917 63.100 -0.001 0.000 0.771 60 P CB 0.706 32.408 31.700 0.004 0.000 0.858 61 L N 1.775 123.001 121.223 0.004 0.000 2.081 61 L HA -0.256 4.084 4.340 0.000 0.000 0.212 61 L C 1.840 178.738 176.870 0.047 0.000 1.080 61 L CA 1.750 56.605 54.840 0.025 0.000 0.754 61 L CB -0.709 41.380 42.059 0.049 0.000 0.893 61 L HN 0.405 nan 8.230 nan 0.000 0.433 62 E N -0.628 119.594 120.200 0.038 0.000 2.265 62 E HA -0.175 4.175 4.350 0.000 0.000 0.196 62 E C 2.001 178.613 176.600 0.020 0.000 0.996 62 E CA 1.680 58.099 56.400 0.031 0.000 0.832 62 E CB -0.188 29.526 29.700 0.023 0.000 0.756 62 E HN 0.610 nan 8.360 nan 0.000 0.491 63 T N -2.799 111.765 114.554 0.016 0.000 2.969 63 T HA 0.040 4.390 4.350 0.000 0.000 0.250 63 T C 0.875 175.581 174.700 0.010 0.000 1.021 63 T CA -0.462 61.643 62.100 0.009 0.000 1.003 63 T CB -0.143 68.728 68.868 0.005 0.000 1.040 63 T HN -0.074 nan 8.240 nan 0.000 0.492 64 N N 3.724 122.436 118.700 0.020 0.000 2.276 64 N HA 0.004 4.744 4.740 0.000 0.000 0.279 64 N C -1.760 173.754 175.510 0.007 0.000 1.379 64 N CA -0.722 52.346 53.050 0.029 0.000 0.886 64 N CB 1.246 39.773 38.487 0.066 0.000 1.199 64 N HN 0.164 nan 8.380 nan 0.000 0.493 65 P HA -0.133 nan 4.420 nan 0.000 0.215 65 P C 1.069 178.313 177.300 -0.093 0.000 1.157 65 P CA 1.524 64.599 63.100 -0.041 0.000 0.868 65 P CB 0.283 31.961 31.700 -0.036 0.000 0.788 66 K N -1.055 119.263 120.400 -0.138 0.000 2.097 66 K HA -0.134 4.186 4.320 0.000 0.000 0.206 66 K C 1.957 178.277 176.600 -0.466 0.000 1.049 66 K CA 0.866 56.936 56.287 -0.361 0.000 0.933 66 K CB -0.810 31.383 32.500 -0.512 0.000 0.717 66 K HN -0.007 nan 8.250 nan 0.000 0.442 67 L N 1.889 123.017 121.223 -0.159 0.000 2.042 67 L HA -0.223 4.117 4.340 0.000 0.000 0.210 67 L C 1.586 178.396 176.870 -0.100 0.000 1.076 67 L CA 1.865 56.703 54.840 -0.003 0.000 0.749 67 L CB -0.251 41.891 42.059 0.140 0.000 0.893 67 L HN 0.040 nan 8.230 nan 0.000 0.432 68 K N -1.593 118.760 120.400 -0.078 0.000 2.057 68 K HA -0.121 4.199 4.320 0.000 0.000 0.207 68 K C 1.871 178.420 176.600 -0.085 0.000 1.049 68 K CA 1.838 58.085 56.287 -0.066 0.000 0.931 68 K CB -0.648 31.828 32.500 -0.040 0.000 0.714 68 K HN 0.340 nan 8.250 nan 0.000 0.440 69 T N 0.308 114.797 114.554 -0.107 0.000 2.737 69 T HA -0.179 4.171 4.350 0.000 0.000 0.265 69 T C 1.783 176.414 174.700 -0.115 0.000 1.038 69 T CA 1.699 63.740 62.100 -0.099 0.000 1.144 69 T CB -0.365 68.435 68.868 -0.114 0.000 0.866 69 T HN 0.393 nan 8.240 nan 0.000 0.434 70 H N 1.390 120.292 119.070 -0.281 0.000 2.321 70 H HA 0.113 4.669 4.556 0.000 0.000 0.300 70 H C 2.228 177.375 175.328 -0.302 0.000 1.087 70 H CA 1.641 57.519 56.048 -0.283 0.000 1.319 70 H CB -0.470 29.063 29.762 -0.381 0.000 1.379 70 H HN 0.293 nan 8.280 nan 0.000 0.501 71 A N 0.063 122.614 122.820 -0.448 0.000 1.902 71 A HA -0.112 4.208 4.320 0.000 0.000 0.217 71 A C 2.684 180.261 177.584 -0.012 0.000 1.181 71 A CA 1.582 53.297 52.037 -0.536 0.000 0.623 71 A CB -1.192 17.586 19.000 -0.369 0.000 0.818 71 A HN 0.403 nan 8.150 nan 0.000 0.443 72 V N -0.403 119.515 119.914 0.006 0.000 2.358 72 V HA -0.176 3.944 4.120 0.000 0.000 0.246 72 V C 2.667 178.857 176.094 0.160 0.000 1.047 72 V CA 2.780 65.164 62.300 0.140 0.000 1.035 72 V CB -0.240 31.637 31.823 0.089 0.000 0.658 72 V HN 0.646 nan 8.190 nan 0.000 0.452 73 S N -0.853 114.863 115.700 0.028 0.000 2.356 73 S HA -0.164 4.306 4.470 0.000 0.000 0.223 73 S C 1.908 176.540 174.600 0.054 0.000 1.032 73 S CA 2.190 60.400 58.200 0.016 0.000 1.005 73 S CB -0.274 62.891 63.200 -0.059 0.000 0.867 73 S HN 0.461 nan 8.310 nan 0.000 0.449 74 V N 1.218 121.151 119.914 0.031 0.000 2.358 74 V HA -0.042 4.078 4.120 0.000 0.000 0.246 74 V C 2.046 178.357 176.094 0.360 0.000 1.047 74 V CA 1.947 64.372 62.300 0.209 0.000 1.035 74 V CB -0.962 31.067 31.823 0.343 0.000 0.658 74 V HN 0.612 nan 8.190 nan 0.000 0.452 75 F N 0.906 121.052 119.950 0.327 0.000 2.095 75 F HA -0.210 4.317 4.527 0.000 0.000 0.298 75 F C 2.258 178.099 175.800 0.068 0.000 1.104 75 F CA 1.973 60.111 58.000 0.231 0.000 1.232 75 F CB -0.442 38.721 39.000 0.272 0.000 0.987 75 F HN -0.048 nan 8.300 nan 0.000 0.475 76 V N 0.818 120.801 119.914 0.115 0.000 2.343 76 V HA -0.370 3.750 4.120 0.000 0.000 0.247 76 V C 2.539 178.540 176.094 -0.155 0.000 1.051 76 V CA 2.193 64.490 62.300 -0.005 0.000 1.036 76 V CB -0.668 31.291 31.823 0.226 0.000 0.654 76 V HN 0.546 nan 8.190 nan 0.000 0.451 77 M N -0.229 119.343 119.600 -0.045 0.000 2.080 77 M HA -0.229 4.251 4.480 0.000 0.000 0.260 77 M C 2.183 178.404 176.300 -0.131 0.000 1.068 77 M CA 2.488 57.755 55.300 -0.055 0.000 1.109 77 M CB -0.371 32.243 32.600 0.023 0.000 1.342 77 M HN 0.422 nan 8.290 nan 0.000 0.405 78 T N -0.065 114.409 114.554 -0.133 0.000 2.708 78 T HA -0.167 4.183 4.350 0.000 0.000 0.266 78 T C 1.761 176.289 174.700 -0.286 0.000 1.037 78 T CA 1.690 63.702 62.100 -0.147 0.000 1.146 78 T CB -0.673 68.158 68.868 -0.061 0.000 0.865 78 T HN 0.547 nan 8.240 nan 0.000 0.435 79 C N 1.365 120.320 119.300 -0.574 0.000 2.440 79 C HA 0.014 4.474 4.460 0.000 0.000 0.278 79 C C 2.778 177.237 174.990 -0.885 0.000 1.295 79 C CA 0.301 58.840 59.018 -0.800 0.000 1.738 79 C CB -0.933 25.790 27.740 -1.695 0.000 1.987 79 C HN 0.618 nan 8.230 nan 0.000 0.492 80 E N 0.946 120.717 120.200 -0.714 0.000 2.107 80 E HA -0.096 4.254 4.350 0.000 0.000 0.191 80 E C 2.367 178.794 176.600 -0.288 0.000 0.982 80 E CA 1.103 57.247 56.400 -0.426 0.000 0.809 80 E CB -0.209 29.382 29.700 -0.180 0.000 0.756 80 E HN 0.653 nan 8.360 nan 0.000 0.459 81 A N 1.665 124.329 122.820 -0.260 0.000 1.902 81 A HA -0.155 4.165 4.320 0.000 0.000 0.217 81 A C 2.399 179.810 177.584 -0.289 0.000 1.181 81 A CA 1.778 53.682 52.037 -0.222 0.000 0.623 81 A CB -0.627 18.262 19.000 -0.185 0.000 0.818 81 A HN 0.294 nan 8.150 nan 0.000 0.443 82 A N -0.249 122.362 122.820 -0.349 0.000 1.902 82 A HA 0.190 4.510 4.320 0.000 0.000 0.217 82 A C 2.462 179.796 177.584 -0.417 0.000 1.181 82 A CA 2.009 53.758 52.037 -0.479 0.000 0.623 82 A CB -0.972 17.657 19.000 -0.618 0.000 0.818 82 A HN 1.109 nan 8.150 nan 0.000 0.443 83 A N -1.594 121.014 122.820 -0.353 0.000 2.067 83 A HA -0.067 4.253 4.320 0.000 0.000 0.219 83 A C 1.920 179.449 177.584 -0.092 0.000 1.158 83 A CA 1.329 53.259 52.037 -0.180 0.000 0.661 83 A CB -0.194 18.746 19.000 -0.100 0.000 0.801 83 A HN 0.483 nan 8.150 nan 0.000 0.452 84 Q N -1.264 118.459 119.800 -0.129 0.000 2.282 84 Q HA 0.141 4.481 4.340 0.000 0.000 0.206 84 Q C 1.611 177.554 176.000 -0.095 0.000 0.878 84 Q CA 0.005 55.760 55.803 -0.079 0.000 0.944 84 Q CB 0.178 28.874 28.738 -0.070 0.000 1.100 84 Q HN 0.567 nan 8.270 nan 0.000 0.509 85 L N 1.295 122.422 121.223 -0.161 0.000 2.017 85 L HA -0.149 4.191 4.340 0.000 0.000 0.208 85 L C 2.479 179.311 176.870 -0.062 0.000 1.073 85 L CA 1.971 56.694 54.840 -0.195 0.000 0.745 85 L CB -0.335 41.444 42.059 -0.466 0.000 0.894 85 L HN 0.062 nan 8.230 nan 0.000 0.432 86 R N -0.460 120.069 120.500 0.048 0.000 2.062 86 R HA -0.204 4.136 4.340 0.000 0.000 0.229 86 R C 2.468 178.785 176.300 0.028 0.000 1.128 86 R CA 1.713 57.867 56.100 0.090 0.000 0.960 86 R CB -0.278 30.100 30.300 0.129 0.000 0.855 86 R HN 0.334 nan 8.270 nan 0.000 0.432 87 K N -0.127 120.282 120.400 0.014 0.000 2.074 87 K HA -0.128 4.192 4.320 0.000 0.000 0.209 87 K C 1.675 178.272 176.600 -0.005 0.000 1.048 87 K CA 1.782 58.072 56.287 0.005 0.000 0.926 87 K CB -0.146 32.358 32.500 0.006 0.000 0.713 87 K HN 0.312 nan 8.250 nan 0.000 0.444 88 A N -0.528 122.281 122.820 -0.018 0.000 2.132 88 A HA 0.224 4.544 4.320 0.000 0.000 0.213 88 A C 1.580 179.150 177.584 -0.023 0.000 1.154 88 A CA 0.828 52.851 52.037 -0.024 0.000 0.753 88 A CB -0.377 18.601 19.000 -0.037 0.000 0.826 88 A HN 0.556 nan 8.150 nan 0.000 0.469 89 G N -0.288 108.500 108.800 -0.020 0.000 2.175 89 G HA2 -0.316 3.644 3.960 0.000 0.000 0.265 89 G HA3 -0.316 3.644 3.960 0.000 0.000 0.265 89 G C 0.132 175.012 174.900 -0.033 0.000 0.979 89 G CA 1.098 46.188 45.100 -0.016 0.000 0.663 89 G HN 1.190 nan 8.290 nan 0.000 0.533 90 K N -1.419 118.949 120.400 -0.055 0.000 2.615 90 K HA 0.665 4.985 4.320 0.000 0.000 0.291 90 K C -0.609 175.929 176.600 -0.103 0.000 1.017 90 K CA -1.433 54.810 56.287 -0.073 0.000 0.882 90 K CB 0.955 33.422 32.500 -0.054 0.000 1.522 90 K HN -0.032 nan 8.250 nan 0.000 0.412 91 I N 2.813 123.311 120.570 -0.119 0.000 2.598 91 I HA 0.057 4.227 4.170 0.000 0.000 0.284 91 I C 0.451 176.510 176.117 -0.097 0.000 1.140 91 I CA 0.624 61.844 61.300 -0.134 0.000 1.420 91 I CB 0.444 38.357 38.000 -0.146 0.000 1.387 91 I HN 0.812 nan 8.210 nan 0.000 0.553 92 T N 4.319 118.816 114.554 -0.096 0.000 2.887 92 T HA 0.798 5.148 4.350 0.000 0.000 0.288 92 T C -0.363 174.300 174.700 -0.062 0.000 1.021 92 T CA -0.750 61.310 62.100 -0.065 0.000 1.000 92 T CB 2.122 70.958 68.868 -0.053 0.000 1.034 92 T HN 0.382 nan 8.240 nan 0.000 0.467 93 V N -0.206 119.686 119.914 -0.037 0.000 2.823 93 V HA 0.758 4.878 4.120 0.000 0.000 0.312 93 V C -0.421 175.670 176.094 -0.006 0.000 1.072 93 V CA -1.421 60.866 62.300 -0.022 0.000 0.937 93 V CB 1.825 33.644 31.823 -0.006 0.000 1.013 93 V HN 1.050 nan 8.190 nan 0.000 0.430 94 R N 1.406 121.908 120.500 0.002 0.000 2.275 94 R HA 0.530 4.870 4.340 0.000 0.000 0.326 94 R C -0.003 176.310 176.300 0.023 0.000 0.973 94 R CA -0.021 56.087 56.100 0.013 0.000 0.854 94 R CB 0.549 30.859 30.300 0.017 0.000 1.156 94 R HN 1.082 nan 8.270 nan 0.000 0.487 95 E N 0.608 120.822 120.200 0.024 0.000 3.828 95 E HA -0.148 4.202 4.350 0.000 0.000 0.329 95 E C -0.961 175.661 176.600 0.036 0.000 0.788 95 E CA 1.018 57.436 56.400 0.029 0.000 1.266 95 E CB -0.543 29.175 29.700 0.031 0.000 1.643 95 E HN 0.720 nan 8.360 nan 0.000 0.409 96 T N -1.431 113.145 114.554 0.037 0.000 2.654 96 T HA 0.604 4.954 4.350 0.000 0.000 0.289 96 T C -0.169 174.552 174.700 0.036 0.000 1.062 96 T CA -0.281 61.846 62.100 0.045 0.000 1.041 96 T CB 1.889 70.796 68.868 0.066 0.000 1.417 96 T HN 0.119 nan 8.240 nan 0.000 0.510 97 T N -1.123 113.456 114.554 0.042 0.000 2.916 97 T HA 0.614 4.964 4.350 0.000 0.000 0.292 97 T C 1.189 175.913 174.700 0.041 0.000 1.055 97 T CA -0.992 61.127 62.100 0.031 0.000 1.009 97 T CB 0.863 69.748 68.868 0.028 0.000 1.118 97 T HN 0.426 nan 8.240 nan 0.000 0.497 98 L N 0.524 121.761 121.223 0.024 0.000 2.081 98 L HA -0.111 4.229 4.340 0.000 0.000 0.212 98 L C 2.895 179.792 176.870 0.045 0.000 1.080 98 L CA 1.749 56.603 54.840 0.023 0.000 0.754 98 L CB -0.533 41.522 42.059 -0.006 0.000 0.893 98 L HN 0.819 nan 8.230 nan 0.000 0.433 99 K N 0.116 120.540 120.400 0.039 0.000 2.002 99 K HA -0.170 4.151 4.320 0.000 0.000 0.209 99 K C 2.351 178.991 176.600 0.066 0.000 1.048 99 K CA 1.187 57.501 56.287 0.046 0.000 0.930 99 K CB 0.001 32.521 32.500 0.033 0.000 0.714 99 K HN 0.146 nan 8.250 nan 0.000 0.438 100 R N 0.601 121.141 120.500 0.066 0.000 2.094 100 R HA -0.182 4.158 4.340 0.000 0.000 0.239 100 R C 2.471 178.842 176.300 0.118 0.000 1.137 100 R CA 1.815 57.962 56.100 0.079 0.000 0.943 100 R CB -0.853 29.488 30.300 0.069 0.000 0.850 100 R HN 0.277 nan 8.270 nan 0.000 0.433 101 L N -0.141 121.171 121.223 0.149 0.000 1.990 101 L HA -0.179 4.161 4.340 0.000 0.000 0.213 101 L C 2.690 179.781 176.870 0.368 0.000 1.072 101 L CA 1.713 56.717 54.840 0.275 0.000 0.755 101 L CB -1.103 41.095 42.059 0.232 0.000 0.889 101 L HN 0.396 nan 8.230 nan 0.000 0.432 102 G N -0.488 108.442 108.800 0.217 0.000 2.446 102 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 102 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 102 G C 1.557 176.566 174.900 0.182 0.000 1.168 102 G CA 0.812 46.028 45.100 0.193 0.000 0.771 102 G HN 0.501 nan 8.290 nan 0.000 0.551 103 G N 0.262 109.140 108.800 0.131 0.000 2.514 103 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 103 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 103 G C 1.855 176.817 174.900 0.103 0.000 1.198 103 G CA 1.891 47.050 45.100 0.097 0.000 0.780 103 G HN 0.377 nan 8.290 nan 0.000 0.565 104 T N 0.374 114.989 114.554 0.101 0.000 2.684 104 T HA -0.139 4.211 4.350 0.000 0.000 0.267 104 T C 2.117 176.848 174.700 0.052 0.000 1.036 104 T CA 1.867 64.007 62.100 0.066 0.000 1.148 104 T CB -0.379 68.457 68.868 -0.052 0.000 0.863 104 T HN 0.523 nan 8.240 nan 0.000 0.436 105 H N -0.128 119.041 119.070 0.165 0.000 2.457 105 H HA 0.125 4.681 4.556 0.000 0.000 0.294 105 H C 1.941 177.341 175.328 0.120 0.000 1.064 105 H CA 0.575 56.707 56.048 0.140 0.000 1.330 105 H CB -0.170 29.699 29.762 0.179 0.000 1.395 105 H HN 0.083 nan 8.280 nan 0.000 0.541 106 L N 0.962 122.307 121.223 0.204 0.000 2.056 106 L HA -0.092 4.248 4.340 0.000 0.000 0.207 106 L C 1.835 178.740 176.870 0.059 0.000 1.078 106 L CA 1.733 56.648 54.840 0.126 0.000 0.749 106 L CB -0.273 41.849 42.059 0.104 0.000 0.901 106 L HN 0.002 nan 8.230 nan 0.000 0.433 107 K N -1.808 118.613 120.400 0.034 0.000 2.147 107 K HA -0.156 4.164 4.320 0.000 0.000 0.205 107 K C 1.550 178.021 176.600 -0.215 0.000 1.049 107 K CA 1.526 57.758 56.287 -0.091 0.000 0.936 107 K CB -0.177 32.247 32.500 -0.125 0.000 0.722 107 K HN 0.299 nan 8.250 nan 0.000 0.446 108 Y N -0.186 120.054 120.300 -0.100 0.000 2.471 108 Y HA 0.137 4.687 4.550 0.000 0.000 0.286 108 Y C 1.095 176.907 175.900 -0.146 0.000 1.188 108 Y CA 0.364 58.370 58.100 -0.157 0.000 1.286 108 Y CB 0.659 38.967 38.460 -0.254 0.000 1.072 108 Y HN 0.179 nan 8.280 nan 0.000 0.517 109 G N 0.582 109.392 108.800 0.018 0.000 2.225 109 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 109 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 109 G C -0.314 174.597 174.900 0.018 0.000 1.060 109 G CA 0.144 45.254 45.100 0.017 0.000 0.833 109 G HN 0.116 nan 8.290 nan 0.000 0.498 110 V N 0.475 120.391 119.914 0.003 0.000 2.455 110 V HA 0.635 4.755 4.120 0.000 0.000 0.273 110 V C 0.939 177.078 176.094 0.074 0.000 1.045 110 V CA 0.186 62.429 62.300 -0.094 0.000 0.976 110 V CB 0.900 32.592 31.823 -0.218 0.000 0.993 110 V HN 1.052 nan 8.190 nan 0.000 0.475 111 A N 3.374 126.395 122.820 0.336 0.000 2.269 111 A HA 0.535 4.855 4.320 0.000 0.000 0.327 111 A C 0.930 178.623 177.584 0.181 0.000 1.112 111 A CA -0.511 51.658 52.037 0.221 0.000 0.865 111 A CB 0.554 19.624 19.000 0.117 0.000 1.227 111 A HN 0.731 nan 8.150 nan 0.000 0.498 112 D N 0.894 121.413 120.400 0.198 0.000 2.133 112 D HA -0.114 4.526 4.640 0.000 0.000 0.195 112 D C 1.986 178.398 176.300 0.187 0.000 0.997 112 D CA 2.239 56.395 54.000 0.260 0.000 0.840 112 D CB -0.315 40.579 40.800 0.157 0.000 0.947 112 D HN 0.660 nan 8.370 nan 0.000 0.452 113 G N -0.904 107.909 108.800 0.023 0.000 2.443 113 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 113 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 113 G C 1.248 176.115 174.900 -0.054 0.000 1.131 113 G CA 0.677 45.751 45.100 -0.044 0.000 0.775 113 G HN 0.389 nan 8.290 nan 0.000 0.547 114 H N -0.600 118.474 119.070 0.006 0.000 2.321 114 H HA 0.021 4.577 4.556 0.000 0.000 0.300 114 H C 2.200 177.532 175.328 0.008 0.000 1.087 114 H CA 1.466 57.480 56.048 -0.057 0.000 1.319 114 H CB -0.160 29.480 29.762 -0.204 0.000 1.379 114 H HN 0.353 nan 8.280 nan 0.000 0.501 115 F N 1.107 121.206 119.950 0.248 0.000 2.234 115 F HA -0.101 4.426 4.527 0.000 0.000 0.299 115 F C 2.208 178.171 175.800 0.272 0.000 1.087 115 F CA 1.097 59.256 58.000 0.265 0.000 1.340 115 F CB -0.270 38.848 39.000 0.197 0.000 1.031 115 F HN 0.221 nan 8.300 nan 0.000 0.500 116 E N -0.193 120.220 120.200 0.355 0.000 2.047 116 E HA -0.152 4.198 4.350 0.000 0.000 0.191 116 E C 2.412 179.125 176.600 0.188 0.000 0.987 116 E CA 1.367 57.912 56.400 0.241 0.000 0.799 116 E CB -0.398 29.391 29.700 0.149 0.000 0.752 116 E HN 0.137 nan 8.360 nan 0.000 0.449 117 V N 1.164 121.163 119.914 0.142 0.000 2.295 117 V HA -0.269 3.851 4.120 0.000 0.000 0.246 117 V C 2.299 178.477 176.094 0.140 0.000 1.049 117 V CA 2.192 64.559 62.300 0.111 0.000 1.024 117 V CB -0.669 31.192 31.823 0.064 0.000 0.648 117 V HN 0.356 nan 8.190 nan 0.000 0.447 118 T N -0.586 114.054 114.554 0.143 0.000 2.759 118 T HA -0.244 4.106 4.350 0.000 0.000 0.269 118 T C 2.030 176.769 174.700 0.064 0.000 1.042 118 T CA 1.772 63.948 62.100 0.127 0.000 1.140 118 T CB -0.275 68.716 68.868 0.205 0.000 0.864 118 T HN 0.394 nan 8.240 nan 0.000 0.455 119 R N -0.195 120.243 120.500 -0.102 0.000 2.083 119 R HA -0.102 4.238 4.340 0.000 0.000 0.237 119 R C 2.236 178.442 176.300 -0.158 0.000 1.137 119 R CA 1.532 57.305 56.100 -0.544 0.000 0.951 119 R CB -0.517 29.646 30.300 -0.228 0.000 0.851 119 R HN 0.401 nan 8.270 nan 0.000 0.434 120 F N 0.994 120.895 119.950 -0.082 0.000 2.095 120 F HA -0.169 4.358 4.527 0.000 0.000 0.298 120 F C 2.189 177.975 175.800 -0.023 0.000 1.104 120 F CA 1.735 59.719 58.000 -0.027 0.000 1.232 120 F CB -0.443 38.558 39.000 0.003 0.000 0.987 120 F HN 0.143 nan 8.300 nan 0.000 0.475 121 A N 0.017 122.936 122.820 0.164 0.000 1.933 121 A HA -0.175 4.145 4.320 0.000 0.000 0.218 121 A C 2.082 179.710 177.584 0.073 0.000 1.175 121 A CA 1.740 53.843 52.037 0.110 0.000 0.628 121 A CB -1.175 17.889 19.000 0.108 0.000 0.814 121 A HN 0.511 nan 8.150 nan 0.000 0.444 122 L N -0.360 120.878 121.223 0.025 0.000 2.027 122 L HA -0.051 4.289 4.340 0.000 0.000 0.206 122 L C 2.260 178.942 176.870 -0.312 0.000 1.074 122 L CA 1.606 56.237 54.840 -0.349 0.000 0.745 122 L CB -0.404 41.315 42.059 -0.566 0.000 0.898 122 L HN 0.389 nan 8.230 nan 0.000 0.433 123 L N -0.672 120.397 121.223 -0.256 0.000 2.093 123 L HA -0.147 4.193 4.340 0.000 0.000 0.208 123 L C 2.621 179.304 176.870 -0.312 0.000 1.085 123 L CA 0.955 55.688 54.840 -0.179 0.000 0.755 123 L CB -0.776 41.241 42.059 -0.070 0.000 0.904 123 L HN 0.293 nan 8.230 nan 0.000 0.435 124 E N -0.220 119.721 120.200 -0.431 0.000 2.110 124 E HA -0.162 4.188 4.350 0.000 0.000 0.193 124 E C 2.181 178.569 176.600 -0.353 0.000 0.988 124 E CA 1.725 57.864 56.400 -0.435 0.000 0.804 124 E CB -0.430 29.032 29.700 -0.396 0.000 0.745 124 E HN 0.470 nan 8.360 nan 0.000 0.458 125 T N 1.776 116.172 114.554 -0.264 0.000 2.777 125 T HA -0.063 4.287 4.350 0.000 0.000 0.266 125 T C 2.166 176.697 174.700 -0.281 0.000 1.040 125 T CA 0.805 62.771 62.100 -0.222 0.000 1.141 125 T CB -0.181 68.599 68.868 -0.147 0.000 0.868 125 T HN 0.093 nan 8.240 nan 0.000 0.444 126 I N 0.942 121.314 120.570 -0.330 0.000 2.179 126 I HA -0.191 3.979 4.170 0.000 0.000 0.242 126 I C 2.662 178.522 176.117 -0.427 0.000 1.088 126 I CA 1.292 62.383 61.300 -0.349 0.000 1.357 126 I CB -0.361 37.352 38.000 -0.478 0.000 1.051 126 I HN 0.199 nan 8.210 nan 0.000 0.409 127 K N 1.403 121.325 120.400 -0.797 0.000 2.052 127 K HA -0.272 4.048 4.320 0.000 0.000 0.215 127 K C 1.742 177.954 176.600 -0.646 0.000 1.053 127 K CA 2.159 57.670 56.287 -1.293 0.000 0.934 127 K CB -0.156 31.374 32.500 -1.617 0.000 0.717 127 K HN 0.386 nan 8.250 nan 0.000 0.450 128 E N -0.878 119.052 120.200 -0.450 0.000 2.511 128 E HA -0.071 4.279 4.350 0.000 0.000 0.196 128 E C 1.244 177.727 176.600 -0.195 0.000 1.066 128 E CA 0.418 56.650 56.400 -0.280 0.000 0.871 128 E CB 0.217 29.783 29.700 -0.222 0.000 0.863 128 E HN 0.416 nan 8.360 nan 0.000 0.520 129 A N 0.453 123.158 122.820 -0.192 0.000 2.267 129 A HA 0.198 4.518 4.320 0.000 0.000 0.213 129 A C 0.687 178.233 177.584 -0.062 0.000 1.192 129 A CA 0.025 51.994 52.037 -0.113 0.000 0.851 129 A CB 0.339 19.282 19.000 -0.095 0.000 0.881 129 A HN 0.045 nan 8.150 nan 0.000 0.494 130 L N 0.478 121.658 121.223 -0.071 0.000 2.342 130 L HA 0.427 4.767 4.340 0.000 0.000 0.271 130 L C -2.530 174.347 176.870 0.011 0.000 1.008 130 L CA -2.433 52.413 54.840 0.010 0.000 0.818 130 L CB 1.635 43.755 42.059 0.101 0.000 1.296 130 L HN -0.066 nan 8.230 nan 0.000 0.427 131 P HA -0.014 nan 4.420 nan 0.000 0.265 131 P C 0.260 177.608 177.300 0.079 0.000 1.187 131 P CA -0.007 63.119 63.100 0.044 0.000 0.766 131 P CB 0.782 32.513 31.700 0.052 0.000 0.820 132 A N 2.812 125.670 122.820 0.065 0.000 2.070 132 A HA -0.205 4.115 4.320 0.000 0.000 0.220 132 A C 1.863 179.539 177.584 0.153 0.000 1.159 132 A CA 1.519 53.622 52.037 0.111 0.000 0.656 132 A CB -0.889 18.152 19.000 0.069 0.000 0.800 132 A HN 0.549 nan 8.150 nan 0.000 0.453 133 D N -0.503 119.961 120.400 0.107 0.000 2.178 133 D HA -0.120 4.520 4.640 0.000 0.000 0.201 133 D C 1.737 178.100 176.300 0.105 0.000 0.980 133 D CA 1.297 55.351 54.000 0.090 0.000 0.842 133 D CB -0.088 40.750 40.800 0.063 0.000 0.948 133 D HN 0.505 nan 8.370 nan 0.000 0.472 134 M N -0.795 118.890 119.600 0.142 0.000 2.595 134 M HA 0.005 4.485 4.480 0.000 0.000 0.248 134 M C 0.804 177.226 176.300 0.203 0.000 1.119 134 M CA 0.229 55.622 55.300 0.156 0.000 1.079 134 M CB 0.502 33.208 32.600 0.177 0.000 1.472 134 M HN 0.068 nan 8.290 nan 0.000 0.501 135 W N 1.088 122.407 121.300 0.032 0.000 2.449 135 W HA 0.497 5.157 4.660 0.000 0.000 0.331 135 W C -0.307 176.228 176.519 0.026 0.000 1.119 135 W CA 0.172 57.535 57.345 0.030 0.000 1.240 135 W CB 1.560 31.025 29.460 0.009 0.000 1.251 135 W HN 0.129 nan 8.180 nan 0.000 0.576 136 G N 4.203 112.411 108.800 -0.987 0.000 2.336 136 G HA2 0.021 3.981 3.960 0.000 0.000 0.300 136 G HA3 0.021 3.981 3.960 0.000 0.000 0.300 136 G C -2.516 171.991 174.900 -0.653 0.000 1.375 136 G CA -0.695 44.065 45.100 -0.568 0.000 0.885 136 G HN 0.151 nan 8.290 nan 0.000 0.599 137 P HA -0.054 nan 4.420 nan 0.000 0.220 137 P C 1.092 178.251 177.300 -0.235 0.000 1.148 137 P CA 1.342 64.290 63.100 -0.253 0.000 0.803 137 P CB 0.389 32.015 31.700 -0.122 0.000 0.782 138 E N -0.735 119.332 120.200 -0.221 0.000 2.047 138 E HA -0.145 4.205 4.350 0.000 0.000 0.191 138 E C 2.110 178.596 176.600 -0.190 0.000 0.987 138 E CA 1.041 57.339 56.400 -0.170 0.000 0.799 138 E CB -0.498 29.122 29.700 -0.134 0.000 0.752 138 E HN 0.068 nan 8.360 nan 0.000 0.449 139 M N 0.853 120.285 119.600 -0.280 0.000 2.086 139 M HA -0.166 4.314 4.480 0.000 0.000 0.261 139 M C 2.135 178.298 176.300 -0.228 0.000 1.067 139 M CA 1.688 56.852 55.300 -0.226 0.000 1.116 139 M CB -0.073 32.367 32.600 -0.268 0.000 1.348 139 M HN -0.151 nan 8.290 nan 0.000 0.407 140 R N -0.405 119.729 120.500 -0.609 0.000 2.083 140 R HA -0.175 4.165 4.340 0.000 0.000 0.237 140 R C 1.833 178.133 176.300 0.001 0.000 1.137 140 R CA 2.077 57.994 56.100 -0.305 0.000 0.951 140 R CB -0.317 29.804 30.300 -0.299 0.000 0.851 140 R HN 0.439 nan 8.270 nan 0.000 0.434 141 N N 0.362 119.029 118.700 -0.054 0.000 2.142 141 N HA -0.115 4.625 4.740 0.000 0.000 0.186 141 N C 1.521 177.068 175.510 0.061 0.000 1.023 141 N CA 1.482 54.540 53.050 0.013 0.000 0.852 141 N CB -0.429 38.041 38.487 -0.028 0.000 0.998 141 N HN 0.334 nan 8.380 nan 0.000 0.424 142 A N 0.002 122.836 122.820 0.024 0.000 1.883 142 A HA -0.144 4.176 4.320 0.000 0.000 0.217 142 A C 2.097 179.735 177.584 0.090 0.000 1.186 142 A CA 1.283 53.341 52.037 0.035 0.000 0.624 142 A CB -1.159 17.780 19.000 -0.103 0.000 0.822 142 A HN 0.429 nan 8.150 nan 0.000 0.444 143 W N -0.354 121.009 121.300 0.106 0.000 2.381 143 W HA 0.040 4.700 4.660 0.000 0.000 0.301 143 W C 2.566 179.132 176.519 0.078 0.000 1.205 143 W CA 1.094 58.488 57.345 0.081 0.000 1.285 143 W CB -0.504 29.001 29.460 0.074 0.000 1.133 143 W HN 0.392 nan 8.180 nan 0.000 0.521 144 G N 0.133 109.105 108.800 0.287 0.000 2.418 144 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 144 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 144 G C 1.234 176.258 174.900 0.206 0.000 1.158 144 G CA 1.159 46.389 45.100 0.216 0.000 0.771 144 G HN 0.295 nan 8.290 nan 0.000 0.545 145 E N 0.436 120.736 120.200 0.166 0.000 2.106 145 E HA 0.044 4.394 4.350 0.000 0.000 0.192 145 E C 2.928 179.540 176.600 0.019 0.000 0.984 145 E CA 0.616 57.096 56.400 0.133 0.000 0.806 145 E CB -0.142 29.680 29.700 0.203 0.000 0.750 145 E HN 0.397 nan 8.360 nan 0.000 0.458 146 A N 0.899 123.667 122.820 -0.087 0.000 1.877 146 A HA -0.231 4.089 4.320 0.000 0.000 0.216 146 A C 2.046 179.547 177.584 -0.138 0.000 1.186 146 A CA 1.446 53.262 52.037 -0.368 0.000 0.620 146 A CB -0.848 17.831 19.000 -0.534 0.000 0.822 146 A HN 0.420 nan 8.150 nan 0.000 0.443 147 Y N 1.180 121.436 120.300 -0.072 0.000 2.165 147 Y HA -0.254 4.296 4.550 0.000 0.000 0.286 147 Y C 1.878 177.739 175.900 -0.064 0.000 1.155 147 Y CA 2.149 60.232 58.100 -0.029 0.000 1.164 147 Y CB -0.203 38.291 38.460 0.056 0.000 0.978 147 Y HN 0.355 nan 8.280 nan 0.000 0.513 148 D N -0.072 120.368 120.400 0.067 0.000 2.149 148 D HA -0.202 4.438 4.640 0.000 0.000 0.198 148 D C 2.073 178.267 176.300 -0.176 0.000 0.990 148 D CA 1.627 55.599 54.000 -0.046 0.000 0.839 148 D CB -0.334 40.492 40.800 0.044 0.000 0.948 148 D HN 0.570 nan 8.370 nan 0.000 0.460 149 Q N -0.376 119.322 119.800 -0.170 0.000 2.119 149 Q HA -0.096 4.244 4.340 0.000 0.000 0.201 149 Q C 2.192 178.047 176.000 -0.241 0.000 0.972 149 Q CA 0.426 56.114 55.803 -0.191 0.000 0.847 149 Q CB -0.086 28.529 28.738 -0.205 0.000 0.903 149 Q HN 0.201 nan 8.270 nan 0.000 0.433 150 L N 0.293 121.341 121.223 -0.292 0.000 2.017 150 L HA -0.152 4.188 4.340 0.000 0.000 0.208 150 L C 2.115 178.751 176.870 -0.391 0.000 1.073 150 L CA 1.554 56.208 54.840 -0.311 0.000 0.745 150 L CB -0.602 41.274 42.059 -0.305 0.000 0.894 150 L HN -0.039 nan 8.230 nan 0.000 0.432 151 V N 0.169 119.742 119.914 -0.569 0.000 2.343 151 V HA -0.263 3.857 4.120 0.000 0.000 0.247 151 V C 2.826 178.606 176.094 -0.523 0.000 1.051 151 V CA 1.532 63.397 62.300 -0.725 0.000 1.036 151 V CB -1.380 29.874 31.823 -0.948 0.000 0.654 151 V HN 0.619 nan 8.190 nan 0.000 0.451 152 A N 0.053 122.662 122.820 -0.351 0.000 1.940 152 A HA -0.148 4.172 4.320 0.000 0.000 0.219 152 A C 2.393 179.865 177.584 -0.186 0.000 1.176 152 A CA 2.174 54.073 52.037 -0.230 0.000 0.631 152 A CB -0.698 18.209 19.000 -0.156 0.000 0.814 152 A HN 0.580 nan 8.150 nan 0.000 0.446 153 A N -0.355 122.353 122.820 -0.187 0.000 1.968 153 A HA 0.036 4.356 4.320 0.000 0.000 0.217 153 A C 2.073 179.586 177.584 -0.120 0.000 1.169 153 A CA 1.310 53.267 52.037 -0.134 0.000 0.638 153 A CB -0.505 18.418 19.000 -0.127 0.000 0.812 153 A HN 0.496 nan 8.150 nan 0.000 0.446 154 I N -0.671 119.797 120.570 -0.171 0.000 2.252 154 I HA -0.213 3.957 4.170 0.000 0.000 0.245 154 I C 2.395 178.467 176.117 -0.075 0.000 1.102 154 I CA 1.248 62.480 61.300 -0.113 0.000 1.385 154 I CB -0.227 37.675 38.000 -0.164 0.000 1.064 154 I HN 0.229 nan 8.210 nan 0.000 0.414 155 K N 0.424 120.733 120.400 -0.152 0.000 2.209 155 K HA -0.172 4.148 4.320 0.000 0.000 0.204 155 K C 2.139 178.722 176.600 -0.029 0.000 1.048 155 K CA 1.007 57.243 56.287 -0.084 0.000 0.940 155 K CB -0.052 32.357 32.500 -0.152 0.000 0.729 155 K HN 0.390 nan 8.250 nan 0.000 0.451 156 Q N 0.349 120.121 119.800 -0.047 0.000 2.170 156 Q HA -0.131 4.209 4.340 0.000 0.000 0.203 156 Q C 1.066 177.066 176.000 0.000 0.000 0.976 156 Q CA 0.966 56.755 55.803 -0.024 0.000 0.858 156 Q CB 0.214 28.931 28.738 -0.035 0.000 0.907 156 Q HN 0.274 nan 8.270 nan 0.000 0.433 157 E N -0.438 119.768 120.200 0.010 0.000 2.465 157 E HA 0.063 4.413 4.350 0.000 0.000 0.191 157 E C 1.029 177.663 176.600 0.057 0.000 1.053 157 E CA 0.185 56.604 56.400 0.032 0.000 0.869 157 E CB 0.228 29.951 29.700 0.039 0.000 0.977 157 E HN 0.411 nan 8.360 nan 0.000 0.483 158 M N -0.420 119.217 119.600 0.062 0.000 2.333 158 M HA 0.132 4.612 4.480 0.000 0.000 0.257 158 M C 0.475 176.813 176.300 0.064 0.000 1.078 158 M CA 0.291 55.642 55.300 0.085 0.000 1.005 158 M CB 0.797 33.475 32.600 0.129 0.000 1.444 158 M HN -0.282 nan 8.290 nan 0.000 0.496 159 K N 0.836 121.261 120.400 0.043 0.000 2.395 159 K HA 0.609 4.929 4.320 0.000 0.000 0.247 159 K C -2.318 174.296 176.600 0.024 0.000 0.973 159 K CA -1.394 54.913 56.287 0.033 0.000 0.828 159 K CB 1.343 33.859 32.500 0.026 0.000 1.272 159 K HN -0.116 nan 8.250 nan 0.000 0.439 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.109 63.100 0.016 0.000 0.800 160 P CB 0.000 31.708 31.700 0.014 0.000 0.726