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_F 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 0.000 176.183 176.094 0.148 0.000 1.182 9 V CA 0.000 62.335 62.300 0.059 0.000 1.235 9 V CB 0.000 31.845 31.823 0.037 0.000 1.184 10 F N 2.285 122.200 119.950 -0.058 0.000 2.553 10 F HA 0.687 5.215 4.527 0.001 0.000 0.335 10 F C 0.352 176.110 175.800 -0.070 0.000 1.148 10 F CA -0.303 57.653 58.000 -0.073 0.000 0.963 10 F CB 1.588 40.534 39.000 -0.090 0.000 1.217 10 F HN 0.529 nan 8.300 nan 0.000 0.441 11 S N 3.257 118.757 115.700 -0.333 0.000 2.584 11 S HA 0.065 4.535 4.470 0.001 0.000 0.270 11 S C 1.314 175.747 174.600 -0.278 0.000 1.346 11 S CA 0.078 58.123 58.200 -0.259 0.000 1.018 11 S CB 1.043 64.096 63.200 -0.246 0.000 0.899 11 S HN 0.887 nan 8.310 nan 0.000 0.542 12 E N 1.002 121.108 120.200 -0.158 0.000 2.130 12 E HA -0.242 4.109 4.350 0.001 0.000 0.196 12 E C 1.497 178.005 176.600 -0.154 0.000 0.998 12 E CA 1.817 58.145 56.400 -0.121 0.000 0.806 12 E CB -0.152 29.502 29.700 -0.077 0.000 0.738 12 E HN 0.840 nan 8.360 nan 0.000 0.459 13 E N 0.505 120.597 120.200 -0.180 0.000 2.072 13 E HA -0.143 4.208 4.350 0.001 0.000 0.191 13 E C 1.935 178.383 176.600 -0.253 0.000 0.985 13 E CA 1.206 57.500 56.400 -0.177 0.000 0.801 13 E CB 0.006 29.613 29.700 -0.155 0.000 0.750 13 E HN 0.190 nan 8.360 nan 0.000 0.452 14 K N 0.520 120.663 120.400 -0.429 0.000 2.025 14 K HA -0.159 4.161 4.320 0.001 0.000 0.207 14 K C 2.226 178.534 176.600 -0.487 0.000 1.049 14 K CA 1.260 57.167 56.287 -0.634 0.000 0.933 14 K CB -0.083 31.659 32.500 -1.264 0.000 0.714 14 K HN 0.140 nan 8.250 nan 0.000 0.438 15 E N 0.975 120.937 120.200 -0.398 0.000 2.070 15 E HA -0.268 4.082 4.350 0.001 0.000 0.197 15 E C 1.962 178.523 176.600 -0.065 0.000 1.004 15 E CA 1.411 57.768 56.400 -0.071 0.000 0.805 15 E CB -0.097 29.603 29.700 0.000 0.000 0.744 15 E HN 0.322 nan 8.360 nan 0.000 0.451 16 A N 0.967 123.736 122.820 -0.085 0.000 1.908 16 A HA -0.176 4.144 4.320 0.001 0.000 0.218 16 A C 2.255 179.826 177.584 -0.021 0.000 1.181 16 A CA 1.406 53.419 52.037 -0.039 0.000 0.627 16 A CB -0.686 18.288 19.000 -0.044 0.000 0.818 16 A HN 0.328 nan 8.150 nan 0.000 0.445 17 L N -0.761 120.423 121.223 -0.065 0.000 2.017 17 L HA -0.156 4.185 4.340 0.001 0.000 0.208 17 L C 2.543 179.419 176.870 0.010 0.000 1.073 17 L CA 1.107 55.931 54.840 -0.026 0.000 0.745 17 L CB -0.519 41.491 42.059 -0.082 0.000 0.894 17 L HN 0.248 nan 8.230 nan 0.000 0.432 18 V N 0.004 119.826 119.914 -0.152 0.000 2.343 18 V HA -0.277 3.844 4.120 0.001 0.000 0.247 18 V C 2.359 178.501 176.094 0.081 0.000 1.051 18 V CA 1.593 63.714 62.300 -0.299 0.000 1.036 18 V CB -0.335 31.139 31.823 -0.581 0.000 0.654 18 V HN 0.331 nan 8.190 nan 0.000 0.451 19 L N 0.388 121.661 121.223 0.084 0.000 2.027 19 L HA -0.195 4.146 4.340 0.001 0.000 0.206 19 L C 2.655 179.646 176.870 0.202 0.000 1.074 19 L CA 2.133 57.076 54.840 0.172 0.000 0.745 19 L CB -0.674 41.447 42.059 0.104 0.000 0.898 19 L HN 0.452 nan 8.230 nan 0.000 0.433 20 K N -0.124 120.370 120.400 0.157 0.000 2.217 20 K HA -0.079 4.242 4.320 0.001 0.000 0.202 20 K C 2.131 178.853 176.600 0.203 0.000 1.051 20 K CA 1.434 57.807 56.287 0.144 0.000 0.952 20 K CB -0.323 32.239 32.500 0.104 0.000 0.736 20 K HN 0.290 nan 8.250 nan 0.000 0.453 21 S N 0.937 116.826 115.700 0.315 0.000 2.357 21 S HA -0.165 4.305 4.470 0.001 0.000 0.221 21 S C 1.856 176.729 174.600 0.456 0.000 1.031 21 S CA 0.370 58.810 58.200 0.400 0.000 0.982 21 S CB -1.188 62.370 63.200 0.597 0.000 0.853 21 S HN 0.634 nan 8.310 nan 0.000 0.458 22 W N 2.523 124.029 121.300 0.344 0.000 2.425 22 W HA -0.026 4.634 4.660 0.001 0.000 0.277 22 W C 2.279 178.891 176.519 0.155 0.000 1.231 22 W CA 0.736 58.243 57.345 0.270 0.000 1.248 22 W CB -0.213 29.425 29.460 0.296 0.000 1.117 22 W HN 0.472 nan 8.180 nan 0.000 0.568 23 A N 0.994 123.854 122.820 0.066 0.000 1.933 23 A HA -0.196 4.125 4.320 0.001 0.000 0.218 23 A C 1.910 179.426 177.584 -0.113 0.000 1.175 23 A CA 1.790 53.767 52.037 -0.100 0.000 0.628 23 A CB -0.886 18.111 19.000 -0.004 0.000 0.814 23 A HN 0.377 nan 8.150 nan 0.000 0.444 24 I N -0.968 119.598 120.570 -0.007 0.000 2.233 24 I HA -0.232 3.938 4.170 0.001 0.000 0.243 24 I C 2.700 178.800 176.117 -0.028 0.000 1.093 24 I CA 1.303 62.601 61.300 -0.003 0.000 1.380 24 I CB -0.218 37.813 38.000 0.052 0.000 1.067 24 I HN 0.311 nan 8.210 nan 0.000 0.413 25 M N 0.005 119.627 119.600 0.035 0.000 2.254 25 M HA -0.191 4.290 4.480 0.001 0.000 0.265 25 M C 2.309 178.588 176.300 -0.034 0.000 1.066 25 M CA 1.371 56.741 55.300 0.117 0.000 1.123 25 M CB -0.423 32.416 32.600 0.399 0.000 1.388 25 M HN 0.104 nan 8.290 nan 0.000 0.425 26 K N 1.353 121.411 120.400 -0.568 0.000 2.211 26 K HA -0.168 4.153 4.320 0.001 0.000 0.204 26 K C 1.401 177.813 176.600 -0.313 0.000 1.047 26 K CA 1.301 57.053 56.287 -0.892 0.000 0.935 26 K CB 0.073 31.693 32.500 -1.466 0.000 0.728 26 K HN 0.323 nan 8.250 nan 0.000 0.452 27 K N -0.251 120.023 120.400 -0.209 0.000 2.504 27 K HA -0.087 4.234 4.320 0.001 0.000 0.195 27 K C 0.426 176.997 176.600 -0.048 0.000 1.036 27 K CA 0.859 57.083 56.287 -0.106 0.000 0.984 27 K CB 0.199 32.648 32.500 -0.086 0.000 0.788 27 K HN 0.085 nan 8.250 nan 0.000 0.488 28 D N -0.494 119.895 120.400 -0.018 0.000 2.712 28 D HA 0.020 4.661 4.640 0.001 0.000 0.300 28 D C 1.026 177.353 176.300 0.045 0.000 1.521 28 D CA 0.008 54.011 54.000 0.005 0.000 0.790 28 D CB 0.372 41.165 40.800 -0.012 0.000 1.155 28 D HN -0.002 nan 8.370 nan 0.000 0.456 29 S N -0.792 114.983 115.700 0.126 0.000 2.399 29 S HA -0.147 4.323 4.470 0.001 0.000 0.231 29 S C 2.207 176.891 174.600 0.141 0.000 1.022 29 S CA 0.906 59.278 58.200 0.288 0.000 0.983 29 S CB -0.249 63.249 63.200 0.496 0.000 0.803 29 S HN 0.236 nan 8.310 nan 0.000 0.480 30 A N 3.341 126.210 122.820 0.082 0.000 1.849 30 A HA -0.234 4.087 4.320 0.001 0.000 0.217 30 A C 2.159 179.733 177.584 -0.016 0.000 1.202 30 A CA 2.202 54.261 52.037 0.036 0.000 0.629 30 A CB -1.601 17.412 19.000 0.022 0.000 0.834 30 A HN 0.629 nan 8.150 nan 0.000 0.447 31 N N 0.016 118.695 118.700 -0.035 0.000 2.061 31 N HA -0.142 4.599 4.740 0.001 0.000 0.193 31 N C 1.560 176.993 175.510 -0.128 0.000 1.030 31 N CA 2.126 55.139 53.050 -0.061 0.000 0.856 31 N CB -0.456 37.998 38.487 -0.054 0.000 1.023 31 N HN 0.489 nan 8.380 nan 0.000 0.424 32 L N -0.792 120.298 121.223 -0.221 0.000 2.056 32 L HA -0.003 4.338 4.340 0.001 0.000 0.207 32 L C 2.477 178.968 176.870 -0.631 0.000 1.078 32 L CA 1.282 55.837 54.840 -0.475 0.000 0.749 32 L CB -0.998 40.661 42.059 -0.666 0.000 0.901 32 L HN 0.350 nan 8.230 nan 0.000 0.433 33 G N 0.217 108.713 108.800 -0.506 0.000 2.418 33 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 33 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 33 G C 1.578 176.553 174.900 0.125 0.000 1.158 33 G CA 0.672 45.711 45.100 -0.103 0.000 0.771 33 G HN 0.214 nan 8.290 nan 0.000 0.545 34 L N 0.495 121.735 121.223 0.027 0.000 2.056 34 L HA 0.124 4.464 4.340 0.001 0.000 0.207 34 L C 2.861 179.767 176.870 0.059 0.000 1.078 34 L CA 1.565 56.441 54.840 0.061 0.000 0.749 34 L CB -0.507 41.563 42.059 0.018 0.000 0.901 34 L HN 0.117 nan 8.230 nan 0.000 0.433 35 R N -1.435 119.056 120.500 -0.015 0.000 2.103 35 R HA -0.236 4.104 4.340 0.001 0.000 0.242 35 R C 2.226 178.542 176.300 0.028 0.000 1.142 35 R CA 1.888 57.975 56.100 -0.022 0.000 0.960 35 R CB -0.754 29.494 30.300 -0.087 0.000 0.858 35 R HN 0.404 nan 8.270 nan 0.000 0.439 36 F N 0.680 120.529 119.950 -0.169 0.000 2.095 36 F HA -0.186 4.342 4.527 0.001 0.000 0.298 36 F C 1.698 177.351 175.800 -0.245 0.000 1.104 36 F CA 1.323 59.207 58.000 -0.193 0.000 1.232 36 F CB -0.641 38.267 39.000 -0.154 0.000 0.987 36 F HN -0.128 nan 8.300 nan 0.000 0.475 37 F N 0.258 119.979 119.950 -0.381 0.000 2.206 37 F HA -0.095 4.433 4.527 0.001 0.000 0.298 37 F C 2.326 177.790 175.800 -0.561 0.000 1.090 37 F CA 1.103 58.688 58.000 -0.692 0.000 1.323 37 F CB -0.720 37.973 39.000 -0.513 0.000 1.028 37 F HN -0.074 nan 8.300 nan 0.000 0.492 38 L N -0.304 120.897 121.223 -0.036 0.000 2.083 38 L HA -0.235 4.106 4.340 0.001 0.000 0.209 38 L C 2.442 179.311 176.870 -0.002 0.000 1.083 38 L CA 1.254 56.130 54.840 0.059 0.000 0.752 38 L CB -0.559 41.544 42.059 0.073 0.000 0.899 38 L HN 0.040 nan 8.230 nan 0.000 0.433 39 K N 1.061 121.422 120.400 -0.064 0.000 2.057 39 K HA -0.107 4.214 4.320 0.001 0.000 0.206 39 K C 1.845 178.397 176.600 -0.079 0.000 1.050 39 K CA 1.366 57.633 56.287 -0.033 0.000 0.935 39 K CB -0.315 32.182 32.500 -0.005 0.000 0.715 39 K HN 0.147 nan 8.250 nan 0.000 0.439 40 I N 0.068 120.463 120.570 -0.292 0.000 2.118 40 I HA -0.294 3.876 4.170 0.001 0.000 0.241 40 I C 1.666 177.697 176.117 -0.143 0.000 1.070 40 I CA 1.411 62.492 61.300 -0.365 0.000 1.327 40 I CB -0.317 37.176 38.000 -0.845 0.000 1.034 40 I HN 0.068 nan 8.210 nan 0.000 0.405 41 F N 0.548 120.475 119.950 -0.039 0.000 2.325 41 F HA -0.099 4.428 4.527 0.001 0.000 0.299 41 F C 2.483 178.285 175.800 0.004 0.000 1.090 41 F CA 0.849 58.844 58.000 -0.007 0.000 1.392 41 F CB -0.951 38.042 39.000 -0.011 0.000 1.053 41 F HN 0.152 nan 8.300 nan 0.000 0.521 42 E N 0.900 121.198 120.200 0.162 0.000 2.058 42 E HA -0.214 4.136 4.350 0.001 0.000 0.194 42 E C 2.230 178.879 176.600 0.081 0.000 0.997 42 E CA 1.639 58.099 56.400 0.100 0.000 0.801 42 E CB -0.246 29.497 29.700 0.071 0.000 0.746 42 E HN 0.388 nan 8.360 nan 0.000 0.450 43 I N 0.377 120.991 120.570 0.073 0.000 2.252 43 I HA -0.137 4.034 4.170 0.001 0.000 0.245 43 I C 0.975 177.125 176.117 0.055 0.000 1.102 43 I CA 0.937 62.268 61.300 0.050 0.000 1.385 43 I CB 0.143 38.170 38.000 0.046 0.000 1.064 43 I HN 0.053 nan 8.210 nan 0.000 0.414 44 A N 0.006 122.884 122.820 0.097 0.000 3.082 44 A HA 0.467 4.788 4.320 0.001 0.000 0.328 44 A C -1.983 175.704 177.584 0.173 0.000 1.089 44 A CA -0.969 51.136 52.037 0.114 0.000 0.802 44 A CB -0.024 19.049 19.000 0.122 0.000 1.138 44 A HN -0.054 nan 8.150 nan 0.000 0.474 45 P HA -0.224 nan 4.420 nan 0.000 0.217 45 P C 1.863 179.203 177.300 0.067 0.000 1.148 45 P CA 2.175 65.332 63.100 0.096 0.000 0.828 45 P CB 0.192 31.919 31.700 0.045 0.000 0.783 46 S N -0.568 115.178 115.700 0.078 0.000 2.442 46 S HA -0.139 4.332 4.470 0.001 0.000 0.236 46 S C 2.039 176.702 174.600 0.106 0.000 1.007 46 S CA 1.082 59.323 58.200 0.068 0.000 0.965 46 S CB -1.360 61.883 63.200 0.072 0.000 0.773 46 S HN 0.141 nan 8.310 nan 0.000 0.504 47 A N 2.265 125.205 122.820 0.200 0.000 2.019 47 A HA -0.041 4.279 4.320 0.001 0.000 0.219 47 A C 2.341 180.096 177.584 0.284 0.000 1.164 47 A CA 1.122 53.327 52.037 0.280 0.000 0.644 47 A CB -0.621 18.633 19.000 0.423 0.000 0.805 47 A HN 0.563 nan 8.150 nan 0.000 0.449 48 R N -0.682 119.819 120.500 0.001 0.000 2.127 48 R HA -0.129 4.211 4.340 0.001 0.000 0.238 48 R C 1.638 177.852 176.300 -0.142 0.000 1.134 48 R CA 1.329 57.200 56.100 -0.382 0.000 0.975 48 R CB -0.196 29.783 30.300 -0.535 0.000 0.865 48 R HN 0.517 nan 8.270 nan 0.000 0.447 49 Q N -0.205 119.546 119.800 -0.082 0.000 2.515 49 Q HA -0.043 4.297 4.340 0.001 0.000 0.212 49 Q C 1.530 177.471 176.000 -0.098 0.000 0.970 49 Q CA 0.780 56.533 55.803 -0.082 0.000 0.941 49 Q CB 0.009 28.716 28.738 -0.052 0.000 0.998 49 Q HN 0.286 nan 8.270 nan 0.000 0.518 50 M N -0.919 118.604 119.600 -0.128 0.000 2.447 50 M HA 0.029 4.509 4.480 0.001 0.000 0.264 50 M C -0.388 175.598 176.300 -0.523 0.000 1.095 50 M CA 0.662 55.767 55.300 -0.326 0.000 1.125 50 M CB 0.410 32.699 32.600 -0.518 0.000 1.389 50 M HN -0.092 nan 8.290 nan 0.000 0.459 51 F N -0.303 119.448 119.950 -0.331 0.000 2.334 51 F HA 0.327 4.854 4.527 0.001 0.000 0.367 51 F C -1.758 173.705 175.800 -0.561 0.000 1.115 51 F CA -2.390 55.254 58.000 -0.593 0.000 1.116 51 F CB 0.353 38.775 39.000 -0.962 0.000 1.230 51 F HN -0.074 nan 8.300 nan 0.000 0.484 52 P HA -0.249 nan 4.420 nan 0.000 0.217 52 P C 1.482 178.747 177.300 -0.059 0.000 1.151 52 P CA 1.569 64.630 63.100 -0.065 0.000 0.849 52 P CB -0.163 31.578 31.700 0.070 0.000 0.787 53 F N -2.697 117.260 119.950 0.011 0.000 2.699 53 F HA 0.101 4.629 4.527 0.001 0.000 0.298 53 F C 1.566 177.344 175.800 -0.037 0.000 1.154 53 F CA 0.556 58.545 58.000 -0.017 0.000 1.457 53 F CB -1.358 37.622 39.000 -0.035 0.000 1.106 53 F HN -0.157 nan 8.300 nan 0.000 0.585 54 L N -0.240 120.759 121.223 -0.374 0.000 2.286 54 L HA 0.161 4.502 4.340 0.001 0.000 0.203 54 L C 2.671 179.442 176.870 -0.166 0.000 1.068 54 L CA 0.306 54.980 54.840 -0.277 0.000 0.811 54 L CB -0.505 41.281 42.059 -0.454 0.000 0.989 54 L HN -0.040 nan 8.230 nan 0.000 0.467 55 R N 0.344 120.752 120.500 -0.154 0.000 2.159 55 R HA -0.165 4.176 4.340 0.001 0.000 0.237 55 R C 0.673 176.940 176.300 -0.055 0.000 1.131 55 R CA 1.352 57.395 56.100 -0.095 0.000 0.982 55 R CB -0.052 30.200 30.300 -0.079 0.000 0.868 55 R HN 0.329 nan 8.270 nan 0.000 0.453 56 D N -1.027 119.352 120.400 -0.034 0.000 2.398 56 D HA 0.098 4.739 4.640 0.001 0.000 0.210 56 D C -0.231 176.070 176.300 0.001 0.000 1.094 56 D CA 0.266 54.261 54.000 -0.008 0.000 0.839 56 D CB 0.665 41.472 40.800 0.011 0.000 0.963 56 D HN -0.119 nan 8.370 nan 0.000 0.506 57 S N 0.623 116.321 115.700 -0.003 0.000 2.578 57 S HA 0.131 4.602 4.470 0.001 0.000 0.283 57 S C 0.751 175.346 174.600 -0.008 0.000 1.195 57 S CA -0.708 57.495 58.200 0.005 0.000 1.050 57 S CB 1.213 64.426 63.200 0.022 0.000 1.012 57 S HN 0.083 nan 8.310 nan 0.000 0.511 58 D N 1.606 122.004 120.400 -0.003 0.000 2.213 58 D HA -0.052 4.589 4.640 0.001 0.000 0.205 58 D C 1.232 177.527 176.300 -0.009 0.000 0.961 58 D CA 0.500 54.496 54.000 -0.007 0.000 0.853 58 D CB -1.006 39.792 40.800 -0.004 0.000 0.967 58 D HN 0.348 nan 8.370 nan 0.000 0.496 59 V N -1.358 118.554 119.914 -0.004 0.000 3.003 59 V HA 0.408 4.528 4.120 0.001 0.000 0.305 59 V C -2.383 173.707 176.094 -0.007 0.000 1.078 59 V CA -1.702 60.596 62.300 -0.003 0.000 1.083 59 V CB 0.038 31.863 31.823 0.003 0.000 1.039 59 V HN -0.173 nan 8.190 nan 0.000 0.481 60 P HA 0.238 nan 4.420 nan 0.000 0.269 60 P C 1.077 178.377 177.300 -0.000 0.000 1.209 60 P CA -0.220 62.877 63.100 -0.005 0.000 0.776 60 P CB 0.534 32.234 31.700 0.000 0.000 0.876 61 L N 1.398 122.618 121.223 -0.006 0.000 2.010 61 L HA -0.303 4.037 4.340 0.001 0.000 0.219 61 L C 1.929 178.824 176.870 0.041 0.000 1.077 61 L CA 1.924 56.770 54.840 0.010 0.000 0.773 61 L CB -0.504 41.568 42.059 0.022 0.000 0.892 61 L HN 0.450 nan 8.230 nan 0.000 0.436 62 E N -0.936 119.286 120.200 0.036 0.000 2.267 62 E HA -0.187 4.163 4.350 0.001 0.000 0.197 62 E C 1.933 178.547 176.600 0.023 0.000 0.998 62 E CA 1.722 58.142 56.400 0.034 0.000 0.830 62 E CB -0.185 29.529 29.700 0.024 0.000 0.751 62 E HN 0.635 nan 8.360 nan 0.000 0.491 63 T N -2.528 112.037 114.554 0.017 0.000 3.015 63 T HA 0.033 4.384 4.350 0.001 0.000 0.250 63 T C 0.943 175.648 174.700 0.010 0.000 1.057 63 T CA -0.414 61.691 62.100 0.010 0.000 1.066 63 T CB -0.147 68.724 68.868 0.005 0.000 0.959 63 T HN -0.075 nan 8.240 nan 0.000 0.488 64 N N 3.714 122.426 118.700 0.020 0.000 2.256 64 N HA -0.019 4.721 4.740 0.001 0.000 0.277 64 N C -1.751 173.761 175.510 0.004 0.000 1.362 64 N CA -0.614 52.452 53.050 0.028 0.000 0.861 64 N CB 1.218 39.745 38.487 0.066 0.000 1.136 64 N HN 0.172 nan 8.380 nan 0.000 0.492 65 P HA -0.107 nan 4.420 nan 0.000 0.215 65 P C 1.110 178.350 177.300 -0.100 0.000 1.153 65 P CA 1.363 64.436 63.100 -0.045 0.000 0.853 65 P CB 0.302 31.979 31.700 -0.038 0.000 0.788 66 K N -0.794 119.516 120.400 -0.150 0.000 2.057 66 K HA -0.130 4.190 4.320 0.001 0.000 0.207 66 K C 1.913 178.210 176.600 -0.505 0.000 1.049 66 K CA 0.883 56.942 56.287 -0.380 0.000 0.931 66 K CB -1.100 31.089 32.500 -0.518 0.000 0.714 66 K HN -0.040 nan 8.250 nan 0.000 0.440 67 L N 1.484 122.592 121.223 -0.193 0.000 2.012 67 L HA -0.214 4.127 4.340 0.001 0.000 0.210 67 L C 1.476 178.276 176.870 -0.117 0.000 1.073 67 L CA 1.904 56.733 54.840 -0.018 0.000 0.748 67 L CB -0.419 41.730 42.059 0.149 0.000 0.891 67 L HN 0.063 nan 8.230 nan 0.000 0.431 68 K N -1.291 119.058 120.400 -0.085 0.000 2.032 68 K HA -0.158 4.163 4.320 0.001 0.000 0.209 68 K C 1.906 178.452 176.600 -0.089 0.000 1.048 68 K CA 2.065 58.311 56.287 -0.069 0.000 0.927 68 K CB -0.617 31.858 32.500 -0.041 0.000 0.712 68 K HN 0.375 nan 8.250 nan 0.000 0.441 69 T N -0.096 114.389 114.554 -0.115 0.000 2.777 69 T HA -0.174 4.177 4.350 0.001 0.000 0.266 69 T C 1.748 176.380 174.700 -0.113 0.000 1.040 69 T CA 1.707 63.746 62.100 -0.102 0.000 1.141 69 T CB -0.324 68.472 68.868 -0.120 0.000 0.868 69 T HN 0.400 nan 8.240 nan 0.000 0.444 70 H N 1.215 120.110 119.070 -0.292 0.000 2.357 70 H HA 0.199 4.756 4.556 0.001 0.000 0.301 70 H C 2.207 177.343 175.328 -0.319 0.000 1.082 70 H CA 1.465 57.338 56.048 -0.293 0.000 1.342 70 H CB -0.421 29.113 29.762 -0.380 0.000 1.389 70 H HN 0.278 nan 8.280 nan 0.000 0.511 71 A N 0.217 122.776 122.820 -0.436 0.000 1.877 71 A HA -0.125 4.196 4.320 0.001 0.000 0.216 71 A C 2.607 180.189 177.584 -0.004 0.000 1.186 71 A CA 1.885 53.624 52.037 -0.496 0.000 0.620 71 A CB -0.970 17.844 19.000 -0.310 0.000 0.822 71 A HN 0.332 nan 8.150 nan 0.000 0.443 72 V N -0.333 119.593 119.914 0.021 0.000 2.407 72 V HA -0.216 3.905 4.120 0.001 0.000 0.248 72 V C 2.708 178.900 176.094 0.164 0.000 1.055 72 V CA 2.268 64.659 62.300 0.153 0.000 1.049 72 V CB -1.111 30.775 31.823 0.105 0.000 0.662 72 V HN 0.626 nan 8.190 nan 0.000 0.455 73 S N -0.160 115.557 115.700 0.029 0.000 2.368 73 S HA -0.151 4.319 4.470 0.001 0.000 0.225 73 S C 1.952 176.583 174.600 0.051 0.000 1.030 73 S CA 1.807 60.019 58.200 0.019 0.000 0.999 73 S CB -0.182 62.988 63.200 -0.049 0.000 0.844 73 S HN 0.355 nan 8.310 nan 0.000 0.459 74 V N 1.188 121.121 119.914 0.031 0.000 2.453 74 V HA -0.041 4.080 4.120 0.001 0.000 0.247 74 V C 1.988 178.285 176.094 0.338 0.000 1.048 74 V CA 1.838 64.257 62.300 0.199 0.000 1.049 74 V CB -0.847 31.167 31.823 0.318 0.000 0.672 74 V HN 0.611 nan 8.190 nan 0.000 0.457 75 F N 0.864 120.992 119.950 0.297 0.000 2.102 75 F HA -0.165 4.363 4.527 0.001 0.000 0.298 75 F C 2.235 178.068 175.800 0.056 0.000 1.105 75 F CA 1.828 59.960 58.000 0.220 0.000 1.239 75 F CB -0.409 38.756 39.000 0.274 0.000 0.991 75 F HN -0.044 nan 8.300 nan 0.000 0.474 76 V N 0.990 120.961 119.914 0.095 0.000 2.343 76 V HA -0.365 3.756 4.120 0.001 0.000 0.247 76 V C 2.543 178.545 176.094 -0.153 0.000 1.051 76 V CA 2.199 64.493 62.300 -0.009 0.000 1.036 76 V CB -0.717 31.244 31.823 0.230 0.000 0.654 76 V HN 0.555 nan 8.190 nan 0.000 0.451 77 M N -0.226 119.345 119.600 -0.049 0.000 2.108 77 M HA -0.209 4.272 4.480 0.001 0.000 0.261 77 M C 2.174 178.393 176.300 -0.135 0.000 1.066 77 M CA 2.409 57.678 55.300 -0.052 0.000 1.107 77 M CB -0.355 32.257 32.600 0.020 0.000 1.356 77 M HN 0.392 nan 8.290 nan 0.000 0.406 78 T N 0.053 114.518 114.554 -0.148 0.000 2.737 78 T HA -0.152 4.198 4.350 0.001 0.000 0.265 78 T C 1.760 176.280 174.700 -0.300 0.000 1.038 78 T CA 1.688 63.692 62.100 -0.160 0.000 1.144 78 T CB -0.586 68.243 68.868 -0.066 0.000 0.866 78 T HN 0.552 nan 8.240 nan 0.000 0.434 79 C N 1.392 120.319 119.300 -0.621 0.000 2.457 79 C HA 0.039 4.499 4.460 0.001 0.000 0.278 79 C C 2.843 177.291 174.990 -0.904 0.000 1.309 79 C CA 0.175 58.687 59.018 -0.844 0.000 1.735 79 C CB -0.803 25.833 27.740 -1.840 0.000 1.992 79 C HN 0.513 nan 8.230 nan 0.000 0.493 80 E N 1.154 120.917 120.200 -0.729 0.000 2.077 80 E HA -0.127 4.224 4.350 0.001 0.000 0.193 80 E C 2.417 178.860 176.600 -0.261 0.000 0.989 80 E CA 1.433 57.606 56.400 -0.379 0.000 0.800 80 E CB -0.584 29.037 29.700 -0.131 0.000 0.746 80 E HN 0.631 nan 8.360 nan 0.000 0.452 81 A N 1.550 124.228 122.820 -0.237 0.000 1.917 81 A HA -0.196 4.124 4.320 0.001 0.000 0.219 81 A C 2.406 179.825 177.584 -0.275 0.000 1.182 81 A CA 2.393 54.305 52.037 -0.208 0.000 0.633 81 A CB -0.567 18.325 19.000 -0.181 0.000 0.819 81 A HN 0.287 nan 8.150 nan 0.000 0.448 82 A N -0.504 122.120 122.820 -0.327 0.000 1.897 82 A HA 0.286 4.606 4.320 0.001 0.000 0.215 82 A C 2.465 179.810 177.584 -0.399 0.000 1.181 82 A CA 1.731 53.497 52.037 -0.451 0.000 0.620 82 A CB -0.961 17.729 19.000 -0.516 0.000 0.821 82 A HN 1.116 nan 8.150 nan 0.000 0.443 83 A N -1.431 121.192 122.820 -0.328 0.000 2.070 83 A HA -0.106 4.215 4.320 0.001 0.000 0.220 83 A C 1.938 179.474 177.584 -0.079 0.000 1.159 83 A CA 1.532 53.476 52.037 -0.155 0.000 0.656 83 A CB -0.206 18.753 19.000 -0.069 0.000 0.800 83 A HN 0.460 nan 8.150 nan 0.000 0.453 84 Q N -1.502 118.225 119.800 -0.122 0.000 2.281 84 Q HA 0.159 4.500 4.340 0.001 0.000 0.215 84 Q C 1.640 177.583 176.000 -0.096 0.000 0.867 84 Q CA -0.067 55.692 55.803 -0.074 0.000 0.940 84 Q CB -0.023 28.678 28.738 -0.061 0.000 1.111 84 Q HN 0.517 nan 8.270 nan 0.000 0.513 85 L N 1.611 122.724 121.223 -0.183 0.000 1.990 85 L HA -0.202 4.139 4.340 0.001 0.000 0.213 85 L C 2.443 179.259 176.870 -0.090 0.000 1.072 85 L CA 2.110 56.806 54.840 -0.240 0.000 0.755 85 L CB -0.434 41.271 42.059 -0.591 0.000 0.889 85 L HN 0.114 nan 8.230 nan 0.000 0.432 86 R N -0.714 119.808 120.500 0.037 0.000 2.062 86 R HA -0.178 4.162 4.340 0.001 0.000 0.229 86 R C 2.482 178.802 176.300 0.033 0.000 1.128 86 R CA 1.626 57.787 56.100 0.101 0.000 0.960 86 R CB -0.255 30.143 30.300 0.163 0.000 0.855 86 R HN 0.335 nan 8.270 nan 0.000 0.432 87 K N -0.174 120.237 120.400 0.018 0.000 2.020 87 K HA -0.156 4.164 4.320 0.001 0.000 0.212 87 K C 1.823 178.421 176.600 -0.003 0.000 1.050 87 K CA 1.834 58.126 56.287 0.008 0.000 0.929 87 K CB -0.190 32.315 32.500 0.008 0.000 0.714 87 K HN 0.299 nan 8.250 nan 0.000 0.443 88 A N -0.435 122.374 122.820 -0.018 0.000 2.067 88 A HA 0.132 4.452 4.320 0.001 0.000 0.217 88 A C 1.552 179.121 177.584 -0.025 0.000 1.156 88 A CA 1.218 53.240 52.037 -0.024 0.000 0.683 88 A CB -0.418 18.559 19.000 -0.039 0.000 0.808 88 A HN 0.607 nan 8.150 nan 0.000 0.455 89 G N -0.690 108.096 108.800 -0.024 0.000 2.148 89 G HA2 -0.291 3.670 3.960 0.001 0.000 0.254 89 G HA3 -0.291 3.670 3.960 0.001 0.000 0.254 89 G C 0.120 174.997 174.900 -0.038 0.000 0.981 89 G CA 1.100 46.188 45.100 -0.019 0.000 0.670 89 G HN 1.274 nan 8.290 nan 0.000 0.528 90 K N -1.803 118.559 120.400 -0.063 0.000 2.755 90 K HA 0.627 4.947 4.320 0.001 0.000 0.294 90 K C -1.092 175.442 176.600 -0.110 0.000 1.060 90 K CA -1.336 54.903 56.287 -0.080 0.000 0.845 90 K CB 0.518 32.983 32.500 -0.058 0.000 1.539 90 K HN 0.027 nan 8.250 nan 0.000 0.379 91 I N 2.839 123.338 120.570 -0.118 0.000 2.416 91 I HA 0.151 4.321 4.170 0.001 0.000 0.288 91 I C 0.300 176.358 176.117 -0.097 0.000 1.051 91 I CA 0.411 61.630 61.300 -0.135 0.000 1.375 91 I CB 0.888 38.801 38.000 -0.144 0.000 1.407 91 I HN 0.799 nan 8.210 nan 0.000 0.516 92 T N 4.189 118.686 114.554 -0.095 0.000 2.912 92 T HA 0.783 5.133 4.350 0.001 0.000 0.288 92 T C -0.424 174.238 174.700 -0.063 0.000 1.030 92 T CA -0.745 61.316 62.100 -0.064 0.000 1.020 92 T CB 2.101 70.939 68.868 -0.050 0.000 1.056 92 T HN 0.359 nan 8.240 nan 0.000 0.480 93 V N -0.212 119.680 119.914 -0.037 0.000 2.569 93 V HA 0.619 4.739 4.120 0.001 0.000 0.301 93 V C -0.066 176.027 176.094 -0.003 0.000 1.044 93 V CA -1.312 60.974 62.300 -0.024 0.000 0.874 93 V CB 1.252 33.069 31.823 -0.010 0.000 1.002 93 V HN 0.995 nan 8.190 nan 0.000 0.424 94 R N 2.644 123.145 120.500 0.000 0.000 2.489 94 R HA 0.270 4.611 4.340 0.001 0.000 0.287 94 R C 0.634 176.950 176.300 0.027 0.000 1.053 94 R CA 0.856 56.965 56.100 0.015 0.000 1.036 94 R CB 0.208 30.520 30.300 0.021 0.000 0.966 94 R HN 1.008 nan 8.270 nan 0.000 0.432 95 E N -0.620 119.596 120.200 0.027 0.000 3.673 95 E HA -0.260 4.090 4.350 0.001 0.000 0.309 95 E C -0.455 176.166 176.600 0.034 0.000 0.819 95 E CA 1.375 57.794 56.400 0.031 0.000 1.111 95 E CB -0.781 28.940 29.700 0.035 0.000 1.561 95 E HN 0.731 nan 8.360 nan 0.000 0.450 96 T N -1.829 112.745 114.554 0.033 0.000 2.587 96 T HA 0.553 4.904 4.350 0.001 0.000 0.282 96 T C -0.501 174.218 174.700 0.031 0.000 1.018 96 T CA -0.287 61.837 62.100 0.040 0.000 1.120 96 T CB 2.251 71.153 68.868 0.057 0.000 1.538 96 T HN -0.074 nan 8.240 nan 0.000 0.480 97 T N 0.543 115.120 114.554 0.037 0.000 2.916 97 T HA 0.482 4.832 4.350 0.001 0.000 0.305 97 T C 0.949 175.670 174.700 0.035 0.000 1.119 97 T CA -0.611 61.506 62.100 0.028 0.000 1.008 97 T CB 1.387 70.273 68.868 0.030 0.000 1.129 97 T HN 0.447 nan 8.240 nan 0.000 0.480 98 L N 2.102 123.336 121.223 0.017 0.000 2.131 98 L HA -0.036 4.304 4.340 0.001 0.000 0.210 98 L C 2.654 179.545 176.870 0.035 0.000 1.092 98 L CA 1.393 56.241 54.840 0.014 0.000 0.759 98 L CB -0.198 41.852 42.059 -0.014 0.000 0.903 98 L HN 0.645 nan 8.230 nan 0.000 0.435 99 K N 0.264 120.683 120.400 0.033 0.000 2.057 99 K HA -0.191 4.130 4.320 0.001 0.000 0.207 99 K C 2.283 178.921 176.600 0.063 0.000 1.049 99 K CA 1.283 57.595 56.287 0.041 0.000 0.931 99 K CB 0.058 32.576 32.500 0.030 0.000 0.714 99 K HN 0.190 nan 8.250 nan 0.000 0.440 100 R N 0.435 120.975 120.500 0.067 0.000 2.073 100 R HA -0.072 4.268 4.340 0.001 0.000 0.234 100 R C 2.467 178.845 176.300 0.129 0.000 1.134 100 R CA 1.520 57.671 56.100 0.085 0.000 0.952 100 R CB -0.411 29.934 30.300 0.075 0.000 0.850 100 R HN 0.192 nan 8.270 nan 0.000 0.433 101 L N -0.334 120.981 121.223 0.153 0.000 2.013 101 L HA -0.181 4.159 4.340 0.001 0.000 0.212 101 L C 2.590 179.668 176.870 0.347 0.000 1.073 101 L CA 1.623 56.625 54.840 0.270 0.000 0.753 101 L CB -0.963 41.219 42.059 0.205 0.000 0.890 101 L HN 0.425 nan 8.230 nan 0.000 0.432 102 G N -0.456 108.463 108.800 0.198 0.000 2.446 102 G HA2 -0.226 3.735 3.960 0.001 0.000 0.217 102 G HA3 -0.226 3.735 3.960 0.001 0.000 0.217 102 G C 1.564 176.573 174.900 0.182 0.000 1.168 102 G CA 0.819 46.025 45.100 0.177 0.000 0.771 102 G HN 0.503 nan 8.290 nan 0.000 0.551 103 G N 0.029 108.910 108.800 0.136 0.000 2.446 103 G HA2 -0.170 3.791 3.960 0.001 0.000 0.217 103 G HA3 -0.170 3.791 3.960 0.001 0.000 0.217 103 G C 1.856 176.825 174.900 0.116 0.000 1.168 103 G CA 1.780 46.942 45.100 0.104 0.000 0.771 103 G HN 0.387 nan 8.290 nan 0.000 0.551 104 T N 0.281 114.918 114.554 0.138 0.000 2.708 104 T HA -0.102 4.249 4.350 0.001 0.000 0.266 104 T C 2.119 176.869 174.700 0.083 0.000 1.037 104 T CA 1.741 63.912 62.100 0.117 0.000 1.146 104 T CB -0.307 68.602 68.868 0.067 0.000 0.865 104 T HN 0.485 nan 8.240 nan 0.000 0.435 105 H N -0.071 119.112 119.070 0.188 0.000 2.436 105 H HA 0.178 4.735 4.556 0.001 0.000 0.294 105 H C 1.949 177.371 175.328 0.157 0.000 1.048 105 H CA 0.504 56.660 56.048 0.180 0.000 1.353 105 H CB -0.281 29.614 29.762 0.221 0.000 1.414 105 H HN 0.076 nan 8.280 nan 0.000 0.536 106 L N 1.272 122.632 121.223 0.229 0.000 1.989 106 L HA -0.197 4.143 4.340 0.001 0.000 0.211 106 L C 1.785 178.696 176.870 0.069 0.000 1.071 106 L CA 1.856 56.779 54.840 0.139 0.000 0.749 106 L CB -0.314 41.811 42.059 0.109 0.000 0.890 106 L HN 0.084 nan 8.230 nan 0.000 0.431 107 K N -1.772 118.647 120.400 0.031 0.000 2.103 107 K HA -0.196 4.124 4.320 0.001 0.000 0.207 107 K C 1.749 178.218 176.600 -0.217 0.000 1.048 107 K CA 1.771 57.998 56.287 -0.100 0.000 0.930 107 K CB -0.300 32.103 32.500 -0.162 0.000 0.716 107 K HN 0.324 nan 8.250 nan 0.000 0.444 108 Y N -0.040 120.204 120.300 -0.094 0.000 2.490 108 Y HA 0.113 4.663 4.550 0.001 0.000 0.281 108 Y C 1.224 177.048 175.900 -0.126 0.000 1.174 108 Y CA 0.441 58.452 58.100 -0.148 0.000 1.295 108 Y CB 0.619 38.927 38.460 -0.253 0.000 1.062 108 Y HN 0.246 nan 8.280 nan 0.000 0.522 109 G N 0.364 109.199 108.800 0.058 0.000 2.176 109 G HA2 -0.268 3.692 3.960 0.001 0.000 0.252 109 G HA3 -0.268 3.692 3.960 0.001 0.000 0.252 109 G C -0.131 174.829 174.900 0.100 0.000 1.024 109 G CA 0.157 45.294 45.100 0.063 0.000 0.755 109 G HN 0.110 nan 8.290 nan 0.000 0.507 110 V N 0.406 120.376 119.914 0.092 0.000 2.521 110 V HA 0.548 4.668 4.120 0.001 0.000 0.286 110 V C 0.941 177.183 176.094 0.247 0.000 1.034 110 V CA 0.521 62.867 62.300 0.077 0.000 1.045 110 V CB 0.998 32.810 31.823 -0.019 0.000 0.974 110 V HN 1.178 nan 8.190 nan 0.000 0.480 111 A N 3.275 126.355 122.820 0.434 0.000 2.350 111 A HA 0.582 4.902 4.320 0.001 0.000 0.318 111 A C 0.819 178.528 177.584 0.209 0.000 1.132 111 A CA -0.596 51.573 52.037 0.220 0.000 0.811 111 A CB 0.814 19.827 19.000 0.022 0.000 1.313 111 A HN 0.735 nan 8.150 nan 0.000 0.454 112 D N 1.211 121.749 120.400 0.231 0.000 2.172 112 D HA -0.158 4.482 4.640 0.001 0.000 0.196 112 D C 1.932 178.342 176.300 0.184 0.000 0.999 112 D CA 2.200 56.368 54.000 0.280 0.000 0.856 112 D CB -0.419 40.479 40.800 0.162 0.000 0.934 112 D HN 0.699 nan 8.370 nan 0.000 0.453 113 G N -0.435 108.367 108.800 0.003 0.000 2.432 113 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 113 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 113 G C 1.290 176.158 174.900 -0.054 0.000 1.135 113 G CA 0.870 45.931 45.100 -0.064 0.000 0.767 113 G HN 0.410 nan 8.290 nan 0.000 0.550 114 H N -0.619 118.457 119.070 0.011 0.000 2.326 114 H HA 0.034 4.591 4.556 0.001 0.000 0.301 114 H C 2.299 177.601 175.328 -0.043 0.000 1.081 114 H CA 1.340 57.344 56.048 -0.073 0.000 1.334 114 H CB -0.187 29.452 29.762 -0.204 0.000 1.385 114 H HN 0.361 nan 8.280 nan 0.000 0.504 115 F N 1.350 121.454 119.950 0.257 0.000 2.161 115 F HA -0.149 4.379 4.527 0.001 0.000 0.300 115 F C 2.252 178.217 175.800 0.274 0.000 1.089 115 F CA 1.212 59.375 58.000 0.271 0.000 1.282 115 F CB -0.317 38.805 39.000 0.204 0.000 1.010 115 F HN 0.237 nan 8.300 nan 0.000 0.485 116 E N -0.021 120.383 120.200 0.341 0.000 2.031 116 E HA -0.166 4.185 4.350 0.001 0.000 0.193 116 E C 2.432 179.142 176.600 0.183 0.000 0.994 116 E CA 1.516 58.055 56.400 0.232 0.000 0.800 116 E CB -0.536 29.248 29.700 0.140 0.000 0.752 116 E HN 0.152 nan 8.360 nan 0.000 0.447 117 V N 1.246 121.243 119.914 0.138 0.000 2.332 117 V HA -0.282 3.838 4.120 0.001 0.000 0.248 117 V C 2.333 178.515 176.094 0.147 0.000 1.055 117 V CA 2.229 64.596 62.300 0.111 0.000 1.038 117 V CB -0.649 31.218 31.823 0.075 0.000 0.651 117 V HN 0.357 nan 8.190 nan 0.000 0.450 118 T N -0.859 113.785 114.554 0.149 0.000 2.821 118 T HA -0.174 4.176 4.350 0.001 0.000 0.267 118 T C 2.032 176.779 174.700 0.079 0.000 1.046 118 T CA 1.493 63.676 62.100 0.138 0.000 1.139 118 T CB -0.227 68.763 68.868 0.204 0.000 0.871 118 T HN 0.402 nan 8.240 nan 0.000 0.454 119 R N -0.020 120.429 120.500 -0.084 0.000 2.083 119 R HA -0.126 4.214 4.340 0.001 0.000 0.237 119 R C 2.210 178.400 176.300 -0.184 0.000 1.137 119 R CA 1.666 57.423 56.100 -0.571 0.000 0.951 119 R CB -0.543 29.586 30.300 -0.284 0.000 0.851 119 R HN 0.411 nan 8.270 nan 0.000 0.434 120 F N 0.969 120.858 119.950 -0.101 0.000 2.134 120 F HA -0.135 4.393 4.527 0.001 0.000 0.299 120 F C 2.165 177.943 175.800 -0.036 0.000 1.097 120 F CA 1.600 59.574 58.000 -0.042 0.000 1.264 120 F CB -0.412 38.586 39.000 -0.005 0.000 1.001 120 F HN 0.153 nan 8.300 nan 0.000 0.479 121 A N 0.297 123.218 122.820 0.168 0.000 1.902 121 A HA -0.182 4.139 4.320 0.001 0.000 0.217 121 A C 2.098 179.714 177.584 0.054 0.000 1.181 121 A CA 1.758 53.867 52.037 0.120 0.000 0.623 121 A CB -1.269 17.812 19.000 0.135 0.000 0.818 121 A HN 0.493 nan 8.150 nan 0.000 0.443 122 L N -0.040 121.179 121.223 -0.006 0.000 1.970 122 L HA -0.151 4.189 4.340 0.001 0.000 0.212 122 L C 2.377 179.031 176.870 -0.361 0.000 1.071 122 L CA 1.927 56.502 54.840 -0.442 0.000 0.751 122 L CB -0.595 41.121 42.059 -0.571 0.000 0.889 122 L HN 0.427 nan 8.230 nan 0.000 0.432 123 L N -0.649 120.398 121.223 -0.293 0.000 2.042 123 L HA -0.200 4.141 4.340 0.001 0.000 0.210 123 L C 2.596 179.260 176.870 -0.343 0.000 1.076 123 L CA 1.293 56.006 54.840 -0.212 0.000 0.749 123 L CB -0.889 41.124 42.059 -0.076 0.000 0.893 123 L HN 0.351 nan 8.230 nan 0.000 0.432 124 E N -0.323 119.605 120.200 -0.453 0.000 2.106 124 E HA -0.149 4.201 4.350 0.001 0.000 0.192 124 E C 2.193 178.568 176.600 -0.376 0.000 0.984 124 E CA 1.655 57.783 56.400 -0.453 0.000 0.806 124 E CB -0.336 29.108 29.700 -0.427 0.000 0.750 124 E HN 0.489 nan 8.360 nan 0.000 0.458 125 T N 1.807 116.182 114.554 -0.298 0.000 2.737 125 T HA -0.067 4.284 4.350 0.001 0.000 0.265 125 T C 2.137 176.651 174.700 -0.309 0.000 1.038 125 T CA 0.777 62.723 62.100 -0.256 0.000 1.144 125 T CB -0.141 68.604 68.868 -0.204 0.000 0.866 125 T HN 0.091 nan 8.240 nan 0.000 0.434 126 I N 0.778 121.132 120.570 -0.360 0.000 2.202 126 I HA -0.161 4.009 4.170 0.001 0.000 0.242 126 I C 2.642 178.473 176.117 -0.476 0.000 1.091 126 I CA 1.236 62.314 61.300 -0.370 0.000 1.368 126 I CB -0.339 37.365 38.000 -0.493 0.000 1.058 126 I HN 0.194 nan 8.210 nan 0.000 0.410 127 K N 1.298 121.175 120.400 -0.872 0.000 2.077 127 K HA -0.273 4.048 4.320 0.001 0.000 0.213 127 K C 1.801 177.988 176.600 -0.689 0.000 1.051 127 K CA 2.048 57.518 56.287 -1.362 0.000 0.929 127 K CB -0.103 31.395 32.500 -1.670 0.000 0.715 127 K HN 0.342 nan 8.250 nan 0.000 0.451 128 E N -1.026 118.892 120.200 -0.471 0.000 2.482 128 E HA -0.065 4.286 4.350 0.001 0.000 0.196 128 E C 1.257 177.733 176.600 -0.207 0.000 1.047 128 E CA 0.455 56.677 56.400 -0.296 0.000 0.869 128 E CB 0.218 29.777 29.700 -0.235 0.000 0.836 128 E HN 0.425 nan 8.360 nan 0.000 0.520 129 A N 0.314 123.011 122.820 -0.204 0.000 2.238 129 A HA 0.185 4.505 4.320 0.001 0.000 0.210 129 A C 0.660 178.205 177.584 -0.064 0.000 1.179 129 A CA 0.095 52.063 52.037 -0.115 0.000 0.827 129 A CB 0.325 19.272 19.000 -0.088 0.000 0.856 129 A HN 0.048 nan 8.150 nan 0.000 0.488 130 L N 0.205 121.379 121.223 -0.081 0.000 2.354 130 L HA 0.420 4.761 4.340 0.001 0.000 0.269 130 L C -2.593 174.280 176.870 0.006 0.000 1.005 130 L CA -2.404 52.440 54.840 0.007 0.000 0.819 130 L CB 1.852 43.965 42.059 0.090 0.000 1.311 130 L HN -0.063 nan 8.230 nan 0.000 0.423 131 P HA 0.022 nan 4.420 nan 0.000 0.266 131 P C 0.275 177.619 177.300 0.074 0.000 1.195 131 P CA -0.057 63.067 63.100 0.041 0.000 0.768 131 P CB 0.836 32.566 31.700 0.050 0.000 0.838 132 A N 2.552 125.406 122.820 0.056 0.000 2.032 132 A HA -0.254 4.067 4.320 0.001 0.000 0.221 132 A C 1.868 179.540 177.584 0.147 0.000 1.165 132 A CA 2.107 54.202 52.037 0.096 0.000 0.645 132 A CB -1.230 17.806 19.000 0.060 0.000 0.807 132 A HN 0.570 nan 8.150 nan 0.000 0.453 133 D N -1.214 119.250 120.400 0.106 0.000 2.178 133 D HA -0.055 4.586 4.640 0.001 0.000 0.202 133 D C 1.860 178.227 176.300 0.112 0.000 0.974 133 D CA 0.987 55.044 54.000 0.094 0.000 0.841 133 D CB -0.094 40.745 40.800 0.065 0.000 0.953 133 D HN 0.404 nan 8.370 nan 0.000 0.478 134 M N -0.691 118.999 119.600 0.150 0.000 2.595 134 M HA 0.035 4.516 4.480 0.001 0.000 0.248 134 M C 0.333 176.782 176.300 0.248 0.000 1.119 134 M CA 0.145 55.548 55.300 0.173 0.000 1.079 134 M CB 0.321 33.032 32.600 0.186 0.000 1.472 134 M HN 0.173 nan 8.290 nan 0.000 0.501 135 W N 0.626 121.948 121.300 0.036 0.000 2.497 135 W HA 0.481 5.141 4.660 0.001 0.000 0.359 135 W C -0.197 176.340 176.519 0.030 0.000 1.131 135 W CA 0.177 57.543 57.345 0.035 0.000 1.280 135 W CB 1.637 31.106 29.460 0.014 0.000 1.319 135 W HN 0.147 nan 8.180 nan 0.000 0.626 136 G N 2.292 110.628 108.800 -0.773 0.000 2.368 136 G HA2 -0.031 3.929 3.960 0.001 0.000 0.302 136 G HA3 -0.031 3.929 3.960 0.001 0.000 0.302 136 G C -2.547 171.985 174.900 -0.613 0.000 1.329 136 G CA -0.554 44.251 45.100 -0.493 0.000 0.935 136 G HN 0.174 nan 8.290 nan 0.000 0.590 137 P HA -0.051 nan 4.420 nan 0.000 0.218 137 P C 1.446 178.601 177.300 -0.242 0.000 1.149 137 P CA 1.900 64.846 63.100 -0.257 0.000 0.817 137 P CB 0.114 31.735 31.700 -0.132 0.000 0.785 138 E N -0.041 120.032 120.200 -0.212 0.000 2.107 138 E HA -0.143 4.208 4.350 0.001 0.000 0.191 138 E C 2.048 178.533 176.600 -0.191 0.000 0.982 138 E CA 0.879 57.177 56.400 -0.170 0.000 0.809 138 E CB -1.292 28.328 29.700 -0.132 0.000 0.756 138 E HN 0.174 nan 8.360 nan 0.000 0.459 139 M N 1.760 121.205 119.600 -0.259 0.000 2.086 139 M HA -0.110 4.371 4.480 0.001 0.000 0.261 139 M C 2.490 178.669 176.300 -0.201 0.000 1.067 139 M CA 1.880 57.062 55.300 -0.197 0.000 1.116 139 M CB -0.316 32.154 32.600 -0.216 0.000 1.348 139 M HN 0.075 nan 8.290 nan 0.000 0.407 140 R N -0.346 119.791 120.500 -0.604 0.000 2.091 140 R HA -0.192 4.149 4.340 0.001 0.000 0.238 140 R C 1.692 177.972 176.300 -0.034 0.000 1.136 140 R CA 2.057 57.934 56.100 -0.371 0.000 0.959 140 R CB -0.378 29.658 30.300 -0.440 0.000 0.856 140 R HN 0.472 nan 8.270 nan 0.000 0.437 141 N N 0.366 119.020 118.700 -0.076 0.000 2.216 141 N HA -0.075 4.665 4.740 0.001 0.000 0.183 141 N C 1.569 177.104 175.510 0.041 0.000 1.017 141 N CA 1.295 54.343 53.050 -0.004 0.000 0.861 141 N CB -0.331 38.132 38.487 -0.040 0.000 0.986 141 N HN 0.322 nan 8.380 nan 0.000 0.428 142 A N 0.349 123.164 122.820 -0.007 0.000 1.865 142 A HA -0.137 4.184 4.320 0.001 0.000 0.217 142 A C 2.118 179.762 177.584 0.099 0.000 1.191 142 A CA 1.208 53.236 52.037 -0.015 0.000 0.623 142 A CB -1.168 17.725 19.000 -0.178 0.000 0.826 142 A HN 0.403 nan 8.150 nan 0.000 0.444 143 W N -0.380 120.983 121.300 0.105 0.000 2.381 143 W HA 0.031 4.691 4.660 0.001 0.000 0.301 143 W C 2.566 179.144 176.519 0.099 0.000 1.205 143 W CA 0.968 58.373 57.345 0.100 0.000 1.285 143 W CB -0.440 29.075 29.460 0.091 0.000 1.133 143 W HN 0.406 nan 8.180 nan 0.000 0.521 144 G N 0.149 109.136 108.800 0.312 0.000 2.418 144 G HA2 -0.250 3.710 3.960 0.001 0.000 0.217 144 G HA3 -0.250 3.710 3.960 0.001 0.000 0.217 144 G C 1.225 176.262 174.900 0.229 0.000 1.158 144 G CA 1.142 46.379 45.100 0.230 0.000 0.771 144 G HN 0.295 nan 8.290 nan 0.000 0.545 145 E N 0.397 120.714 120.200 0.194 0.000 2.107 145 E HA 0.052 4.403 4.350 0.001 0.000 0.191 145 E C 2.920 179.575 176.600 0.092 0.000 0.982 145 E CA 0.592 57.093 56.400 0.168 0.000 0.809 145 E CB -0.119 29.710 29.700 0.215 0.000 0.756 145 E HN 0.405 nan 8.360 nan 0.000 0.459 146 A N 0.910 123.754 122.820 0.039 0.000 1.877 146 A HA -0.222 4.098 4.320 0.001 0.000 0.216 146 A C 2.040 179.580 177.584 -0.073 0.000 1.186 146 A CA 1.381 53.271 52.037 -0.246 0.000 0.620 146 A CB -0.857 17.907 19.000 -0.392 0.000 0.822 146 A HN 0.407 nan 8.150 nan 0.000 0.443 147 Y N 1.290 121.582 120.300 -0.013 0.000 2.128 147 Y HA -0.281 4.270 4.550 0.001 0.000 0.284 147 Y C 1.920 177.806 175.900 -0.023 0.000 1.154 147 Y CA 2.235 60.343 58.100 0.013 0.000 1.149 147 Y CB -0.241 38.270 38.460 0.085 0.000 0.976 147 Y HN 0.362 nan 8.280 nan 0.000 0.505 148 D N -0.052 120.432 120.400 0.141 0.000 2.123 148 D HA -0.214 4.426 4.640 0.001 0.000 0.196 148 D C 2.112 178.335 176.300 -0.127 0.000 0.992 148 D CA 1.739 55.749 54.000 0.017 0.000 0.833 148 D CB -0.401 40.449 40.800 0.083 0.000 0.954 148 D HN 0.581 nan 8.370 nan 0.000 0.455 149 Q N -0.283 119.441 119.800 -0.128 0.000 2.084 149 Q HA -0.134 4.207 4.340 0.001 0.000 0.202 149 Q C 2.267 178.134 176.000 -0.221 0.000 0.978 149 Q CA 0.611 56.313 55.803 -0.167 0.000 0.844 149 Q CB -0.186 28.442 28.738 -0.184 0.000 0.898 149 Q HN 0.222 nan 8.270 nan 0.000 0.426 150 L N 0.450 121.512 121.223 -0.269 0.000 1.994 150 L HA -0.160 4.180 4.340 0.001 0.000 0.208 150 L C 2.178 178.831 176.870 -0.363 0.000 1.071 150 L CA 1.577 56.242 54.840 -0.293 0.000 0.745 150 L CB -0.714 41.169 42.059 -0.294 0.000 0.892 150 L HN -0.036 nan 8.230 nan 0.000 0.431 151 V N 0.428 120.025 119.914 -0.528 0.000 2.287 151 V HA -0.327 3.794 4.120 0.001 0.000 0.248 151 V C 2.863 178.663 176.094 -0.491 0.000 1.053 151 V CA 1.777 63.681 62.300 -0.660 0.000 1.027 151 V CB -1.558 29.792 31.823 -0.789 0.000 0.646 151 V HN 0.652 nan 8.190 nan 0.000 0.447 152 A N -0.051 122.575 122.820 -0.324 0.000 1.908 152 A HA -0.148 4.172 4.320 0.001 0.000 0.218 152 A C 2.434 179.907 177.584 -0.185 0.000 1.181 152 A CA 2.211 54.116 52.037 -0.219 0.000 0.627 152 A CB -0.799 18.114 19.000 -0.145 0.000 0.818 152 A HN 0.594 nan 8.150 nan 0.000 0.445 153 A N -0.075 122.635 122.820 -0.183 0.000 1.902 153 A HA -0.088 4.232 4.320 0.001 0.000 0.217 153 A C 2.127 179.635 177.584 -0.128 0.000 1.181 153 A CA 1.565 53.519 52.037 -0.138 0.000 0.623 153 A CB -0.596 18.325 19.000 -0.133 0.000 0.818 153 A HN 0.512 nan 8.150 nan 0.000 0.443 154 I N -0.696 119.767 120.570 -0.179 0.000 2.202 154 I HA -0.251 3.920 4.170 0.001 0.000 0.242 154 I C 2.436 178.489 176.117 -0.107 0.000 1.091 154 I CA 1.532 62.749 61.300 -0.138 0.000 1.368 154 I CB -0.298 37.584 38.000 -0.196 0.000 1.058 154 I HN 0.260 nan 8.210 nan 0.000 0.410 155 K N 0.406 120.692 120.400 -0.189 0.000 2.147 155 K HA -0.204 4.116 4.320 0.001 0.000 0.205 155 K C 2.162 178.731 176.600 -0.053 0.000 1.049 155 K CA 1.109 57.325 56.287 -0.118 0.000 0.936 155 K CB -0.122 32.270 32.500 -0.179 0.000 0.722 155 K HN 0.387 nan 8.250 nan 0.000 0.446 156 Q N 0.509 120.270 119.800 -0.064 0.000 2.135 156 Q HA -0.173 4.168 4.340 0.001 0.000 0.204 156 Q C 1.220 177.213 176.000 -0.012 0.000 0.981 156 Q CA 1.157 56.938 55.803 -0.037 0.000 0.856 156 Q CB 0.096 28.808 28.738 -0.043 0.000 0.902 156 Q HN 0.307 nan 8.270 nan 0.000 0.425 157 E N -0.534 119.663 120.200 -0.004 0.000 2.476 157 E HA 0.043 4.394 4.350 0.001 0.000 0.191 157 E C 1.033 177.661 176.600 0.046 0.000 1.064 157 E CA 0.219 56.631 56.400 0.021 0.000 0.866 157 E CB 0.220 29.936 29.700 0.026 0.000 0.952 157 E HN 0.436 nan 8.360 nan 0.000 0.492 158 M N -0.248 119.382 119.600 0.049 0.000 2.333 158 M HA 0.139 4.620 4.480 0.001 0.000 0.257 158 M C 0.329 176.663 176.300 0.056 0.000 1.078 158 M CA 0.311 55.656 55.300 0.076 0.000 1.005 158 M CB 0.713 33.383 32.600 0.117 0.000 1.444 158 M HN -0.260 nan 8.290 nan 0.000 0.496 159 K N 1.238 121.660 120.400 0.035 0.000 2.395 159 K HA 0.589 4.909 4.320 0.001 0.000 0.247 159 K C -2.323 174.289 176.600 0.020 0.000 0.973 159 K CA -1.546 54.758 56.287 0.027 0.000 0.828 159 K CB 1.390 33.901 32.500 0.019 0.000 1.272 159 K HN -0.093 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 63.108 63.100 0.013 0.000 0.800 160 P CB 0.000 31.707 31.700 0.012 0.000 0.726