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 2xon_1_A DATA FIRST_RESID 21 DATA SEQUENCE SRNYLKNPGF ETGEFSPWRV SGDKKAVKVV KANPSSNAHQ GEYAVNFWLD DATA SEQUENCE ESFSFELSQE VELPAGVYRV GFWTHGEKGV KIALKVSDYG GNERSVEVET DATA SEQUENCE TGWLEWKNPE IRNIKVETGR IKITVSVEGR AGDWGFIDDF YLFRE 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.516 174.600 -0.140 0.000 1.055 21 S CA 0.000 57.911 58.200 -0.481 0.000 1.107 21 S CB 0.000 63.004 63.200 -0.326 0.000 0.593 22 R N 2.446 122.947 120.500 0.001 0.000 2.458 22 R HA 0.240 4.571 4.340 -0.015 0.000 0.303 22 R C -0.797 175.672 176.300 0.282 0.000 1.013 22 R CA 0.003 56.137 56.100 0.057 0.000 1.026 22 R CB 0.160 30.405 30.300 -0.092 0.000 0.948 22 R HN 0.255 nan 8.270 nan 0.000 0.417 23 N N 4.216 123.081 118.700 0.274 0.000 2.426 23 N HA 0.037 4.768 4.740 -0.015 0.000 0.257 23 N C -0.485 175.092 175.510 0.111 0.000 1.002 23 N CA -0.158 53.106 53.050 0.357 0.000 0.942 23 N CB 0.645 39.326 38.487 0.323 0.000 1.112 23 N HN 0.571 nan 8.380 nan 0.000 0.499 24 Y N 2.102 122.508 120.300 0.176 0.000 2.544 24 Y HA 0.210 4.753 4.550 -0.011 0.000 0.286 24 Y C 0.716 176.611 175.900 -0.008 0.000 1.141 24 Y CA 0.096 58.248 58.100 0.086 0.000 1.299 24 Y CB 0.469 38.978 38.460 0.081 0.000 1.030 24 Y HN 0.337 nan 8.280 nan 0.000 0.543 25 L N 1.498 122.786 121.223 0.108 0.000 2.326 25 L HA 0.191 4.522 4.340 -0.015 0.000 0.278 25 L C -0.019 176.821 176.870 -0.050 0.000 1.092 25 L CA -0.659 54.159 54.840 -0.037 0.000 0.810 25 L CB 0.605 42.662 42.059 -0.003 0.000 1.153 25 L HN -0.102 nan 8.230 nan 0.000 0.439 26 K N 2.110 122.412 120.400 -0.163 0.000 2.154 26 K HA 0.089 4.400 4.320 -0.015 0.000 0.264 26 K C 0.290 176.830 176.600 -0.101 0.000 1.008 26 K CA -0.526 55.687 56.287 -0.124 0.000 0.937 26 K CB 0.431 32.840 32.500 -0.152 0.000 1.002 26 K HN 0.510 nan 8.250 nan 0.000 0.469 27 N N 1.515 120.204 118.700 -0.018 0.000 2.698 27 N HA -0.154 4.577 4.740 -0.015 0.000 0.258 27 N C -1.694 173.832 175.510 0.028 0.000 0.978 27 N CA 0.347 53.409 53.050 0.020 0.000 0.777 27 N CB -0.330 38.194 38.487 0.061 0.000 0.907 27 N HN 0.415 nan 8.380 nan 0.000 0.543 28 P HA 0.050 nan 4.420 nan 0.000 0.229 28 P C 0.993 178.339 177.300 0.077 0.000 1.160 28 P CA 1.368 64.585 63.100 0.194 0.000 0.777 28 P CB 0.022 31.877 31.700 0.258 0.000 0.814 29 G N -1.777 107.017 108.800 -0.009 0.000 3.377 29 G HA2 0.189 4.140 3.960 -0.015 0.000 0.257 29 G HA3 0.189 4.140 3.960 -0.015 0.000 0.257 29 G C 0.084 175.087 174.900 0.172 0.000 1.038 29 G CA -0.414 44.767 45.100 0.135 0.000 0.809 29 G HN -0.036 nan 8.290 nan 0.000 0.526 30 F N 0.048 120.126 119.950 0.213 0.000 3.069 30 F HA -0.203 4.315 4.527 -0.015 0.000 0.285 30 F C 1.444 177.256 175.800 0.021 0.000 0.827 30 F CA 0.735 58.796 58.000 0.102 0.000 1.108 30 F CB -1.372 37.665 39.000 0.060 0.000 1.252 30 F HN 0.192 nan 8.300 nan 0.000 0.483 31 E N -0.094 120.169 120.200 0.106 0.000 2.478 31 E HA -0.082 4.259 4.350 -0.015 0.000 0.198 31 E C 2.110 178.613 176.600 -0.162 0.000 1.046 31 E CA 1.278 57.717 56.400 0.064 0.000 0.870 31 E CB -0.317 29.465 29.700 0.137 0.000 0.818 31 E HN 0.690 nan 8.360 nan 0.000 0.527 32 T N -2.890 111.569 114.554 -0.159 0.000 3.072 32 T HA 0.090 4.431 4.350 -0.015 0.000 0.266 32 T C 1.626 176.087 174.700 -0.399 0.000 1.127 32 T CA 0.856 62.837 62.100 -0.198 0.000 1.107 32 T CB -0.009 68.815 68.868 -0.073 0.000 0.910 32 T HN 0.217 nan 8.240 nan 0.000 0.513 33 G N 0.740 109.134 108.800 -0.676 0.000 2.162 33 G HA2 -0.187 3.764 3.960 -0.015 0.000 0.260 33 G HA3 -0.187 3.764 3.960 -0.015 0.000 0.260 33 G C -0.205 174.552 174.900 -0.239 0.000 0.976 33 G CA 0.299 44.972 45.100 -0.711 0.000 0.655 33 G HN 0.648 nan 8.290 nan 0.000 0.533 34 E N -1.635 118.483 120.200 -0.137 0.000 2.392 34 E HA 0.612 4.953 4.350 -0.015 0.000 0.269 34 E C 0.393 177.023 176.600 0.049 0.000 0.924 34 E CA -1.047 55.324 56.400 -0.048 0.000 0.784 34 E CB 0.654 30.376 29.700 0.036 0.000 1.292 34 E HN -0.023 nan 8.360 nan 0.000 0.447 35 F N 0.529 120.605 119.950 0.210 0.000 2.206 35 F HA -0.067 4.453 4.527 -0.012 0.000 0.298 35 F C 1.783 177.805 175.800 0.370 0.000 1.090 35 F CA 0.654 58.855 58.000 0.335 0.000 1.323 35 F CB 0.226 39.364 39.000 0.230 0.000 1.028 35 F HN 0.189 nan 8.300 nan 0.000 0.492 36 S N 2.025 117.955 115.700 0.384 0.000 2.552 36 S HA -0.001 4.460 4.470 -0.015 0.000 0.289 36 S C -1.431 173.273 174.600 0.173 0.000 1.304 36 S CA -1.098 57.245 58.200 0.238 0.000 1.063 36 S CB 0.571 63.853 63.200 0.136 0.000 0.848 36 S HN -0.014 nan 8.310 nan 0.000 0.499 37 P HA 0.184 nan 4.420 nan 0.000 0.266 37 P C -0.679 176.596 177.300 -0.041 0.000 1.381 37 P CA -0.352 62.732 63.100 -0.027 0.000 0.940 37 P CB -0.180 31.444 31.700 -0.128 0.000 1.435 38 W N 1.880 123.233 121.300 0.090 0.000 2.223 38 W HA 0.184 4.833 4.660 -0.019 0.000 0.334 38 W C 1.280 177.836 176.519 0.061 0.000 1.334 38 W CA -0.173 57.231 57.345 0.099 0.000 1.246 38 W CB 0.375 30.006 29.460 0.286 0.000 1.184 38 W HN -0.078 nan 8.180 nan 0.000 0.563 39 R N 2.468 123.097 120.500 0.216 0.000 2.368 39 R HA 0.548 4.879 4.340 -0.015 0.000 0.302 39 R C -1.276 175.037 176.300 0.022 0.000 1.002 39 R CA -0.557 55.587 56.100 0.072 0.000 0.929 39 R CB 0.855 31.177 30.300 0.036 0.000 1.073 39 R HN 0.370 nan 8.270 nan 0.000 0.464 40 V N 3.375 123.208 119.914 -0.134 0.000 2.398 40 V HA 0.401 4.512 4.120 -0.015 0.000 0.286 40 V C -0.440 175.603 176.094 -0.085 0.000 1.026 40 V CA -0.491 61.695 62.300 -0.189 0.000 0.868 40 V CB 1.680 33.186 31.823 -0.527 0.000 0.982 40 V HN 0.840 nan 8.190 nan 0.000 0.443 41 S N 2.458 118.158 115.700 -0.000 0.000 2.568 41 S HA 0.937 5.398 4.470 -0.015 0.000 0.293 41 S C 0.471 175.108 174.600 0.060 0.000 1.089 41 S CA 0.166 58.376 58.200 0.016 0.000 0.945 41 S CB 1.828 65.041 63.200 0.023 0.000 1.077 41 S HN 1.595 nan 8.310 nan 0.000 0.485 42 G N 2.117 110.942 108.800 0.041 0.000 2.545 42 G HA2 -0.171 3.780 3.960 -0.015 0.000 0.240 42 G HA3 -0.171 3.780 3.960 -0.015 0.000 0.240 42 G C -1.377 173.559 174.900 0.060 0.000 1.172 42 G CA -0.425 44.714 45.100 0.064 0.000 0.949 42 G HN 0.642 nan 8.290 nan 0.000 0.574 43 D N 2.030 122.498 120.400 0.113 0.000 2.551 43 D HA 0.325 4.956 4.640 -0.015 0.000 0.223 43 D C 1.613 177.902 176.300 -0.017 0.000 1.144 43 D CA 0.049 54.092 54.000 0.072 0.000 1.025 43 D CB 0.729 41.618 40.800 0.147 0.000 1.085 43 D HN 0.512 nan 8.370 nan 0.000 0.506 44 K N 0.645 121.006 120.400 -0.065 0.000 2.152 44 K HA -0.147 4.164 4.320 -0.015 0.000 0.206 44 K C 1.648 178.155 176.600 -0.156 0.000 1.048 44 K CA 0.686 56.884 56.287 -0.149 0.000 0.933 44 K CB 0.276 32.704 32.500 -0.120 0.000 0.721 44 K HN -0.049 nan 8.250 nan 0.000 0.447 45 K N 0.643 120.981 120.400 -0.102 0.000 2.281 45 K HA -0.075 4.236 4.320 -0.015 0.000 0.203 45 K C 1.743 178.261 176.600 -0.138 0.000 1.046 45 K CA 1.103 57.337 56.287 -0.089 0.000 0.938 45 K CB -0.383 32.078 32.500 -0.066 0.000 0.737 45 K HN 0.190 nan 8.250 nan 0.000 0.458 46 A N 0.326 123.011 122.820 -0.225 0.000 2.206 46 A HA 0.072 4.383 4.320 -0.015 0.000 0.211 46 A C 0.386 177.749 177.584 -0.369 0.000 1.158 46 A CA 0.258 52.075 52.037 -0.366 0.000 0.761 46 A CB 0.143 18.843 19.000 -0.501 0.000 0.801 46 A HN -0.021 nan 8.150 nan 0.000 0.473 47 V N -0.448 119.257 119.914 -0.348 0.000 2.638 47 V HA 0.528 4.639 4.120 -0.015 0.000 0.306 47 V C -0.576 175.532 176.094 0.024 0.000 1.052 47 V CA -0.903 61.196 62.300 -0.335 0.000 0.885 47 V CB 1.664 32.990 31.823 -0.828 0.000 0.999 47 V HN 0.327 nan 8.190 nan 0.000 0.424 48 K N 2.182 122.633 120.400 0.086 0.000 2.512 48 K HA 0.754 5.065 4.320 -0.015 0.000 0.263 48 K C -1.599 174.894 176.600 -0.178 0.000 0.966 48 K CA -0.889 55.442 56.287 0.074 0.000 0.851 48 K CB 3.061 35.569 32.500 0.014 0.000 1.395 48 K HN 0.411 nan 8.250 nan 0.000 0.440 49 V N 2.598 122.256 119.914 -0.426 0.000 2.407 49 V HA 0.359 4.470 4.120 -0.015 0.000 0.278 49 V C -0.218 175.857 176.094 -0.031 0.000 1.037 49 V CA -0.571 61.513 62.300 -0.361 0.000 0.900 49 V CB 1.129 32.633 31.823 -0.530 0.000 0.983 49 V HN 0.573 nan 8.190 nan 0.000 0.459 50 V N 2.255 122.232 119.914 0.104 0.000 3.001 50 V HA 0.637 4.748 4.120 -0.015 0.000 0.314 50 V C -0.433 175.753 176.094 0.152 0.000 1.099 50 V CA -1.312 61.075 62.300 0.147 0.000 0.989 50 V CB 1.941 33.824 31.823 0.100 0.000 1.040 50 V HN 0.757 nan 8.190 nan 0.000 0.434 51 K N 2.591 122.962 120.400 -0.048 0.000 2.310 51 K HA 0.651 4.962 4.320 -0.015 0.000 0.290 51 K C 0.320 176.821 176.600 -0.165 0.000 1.077 51 K CA 0.049 56.075 56.287 -0.435 0.000 0.922 51 K CB 0.674 32.902 32.500 -0.453 0.000 1.057 51 K HN 1.200 nan 8.250 nan 0.000 0.479 52 A N 4.347 127.092 122.820 -0.125 0.000 2.520 52 A HA 0.042 4.353 4.320 -0.015 0.000 0.245 52 A C -0.170 177.379 177.584 -0.058 0.000 1.072 52 A CA -0.027 51.990 52.037 -0.033 0.000 0.761 52 A CB 0.019 18.994 19.000 -0.043 0.000 1.004 52 A HN 0.816 nan 8.150 nan 0.000 0.499 53 N N 3.068 121.751 118.700 -0.027 0.000 2.581 53 N HA 0.390 5.121 4.740 -0.015 0.000 0.279 53 N C -2.842 172.662 175.510 -0.010 0.000 1.124 53 N CA -1.404 51.628 53.050 -0.030 0.000 0.833 53 N CB 1.556 40.018 38.487 -0.041 0.000 1.338 53 N HN 0.484 nan 8.380 nan 0.000 0.533 54 P HA 0.195 nan 4.420 nan 0.000 0.274 54 P C 0.606 177.898 177.300 -0.014 0.000 1.237 54 P CA -0.265 62.847 63.100 0.021 0.000 0.793 54 P CB 0.951 32.698 31.700 0.079 0.000 0.977 55 S N 0.481 116.162 115.700 -0.031 0.000 2.420 55 S HA -0.137 4.324 4.470 -0.015 0.000 0.237 55 S C 2.002 176.583 174.600 -0.033 0.000 1.023 55 S CA 1.593 59.766 58.200 -0.044 0.000 0.991 55 S CB -0.650 62.520 63.200 -0.051 0.000 0.792 55 S HN 0.538 nan 8.310 nan 0.000 0.488 56 S N 2.163 117.844 115.700 -0.031 0.000 2.407 56 S HA -0.140 4.321 4.470 -0.015 0.000 0.235 56 S C 1.649 176.258 174.600 0.015 0.000 1.036 56 S CA 0.987 59.166 58.200 -0.035 0.000 1.013 56 S CB -0.437 62.706 63.200 -0.096 0.000 0.820 56 S HN 0.524 nan 8.310 nan 0.000 0.476 57 N N 1.359 120.026 118.700 -0.056 0.000 2.381 57 N HA 0.087 4.818 4.740 -0.015 0.000 0.182 57 N C 0.489 176.043 175.510 0.073 0.000 1.025 57 N CA 0.565 53.480 53.050 -0.226 0.000 0.888 57 N CB -0.299 37.584 38.487 -1.006 0.000 0.965 57 N HN 0.416 nan 8.380 nan 0.000 0.438 58 A N -0.381 122.536 122.820 0.162 0.000 2.293 58 A HA 0.198 4.510 4.320 -0.015 0.000 0.302 58 A C 0.912 178.685 177.584 0.315 0.000 1.119 58 A CA -0.402 51.829 52.037 0.322 0.000 0.823 58 A CB 0.705 19.811 19.000 0.178 0.000 1.097 58 A HN 0.309 nan 8.150 nan 0.000 0.491 59 H N -0.040 119.102 119.070 0.120 0.000 2.520 59 H HA 0.085 4.636 4.556 -0.009 0.000 0.279 59 H C -0.224 174.922 175.328 -0.303 0.000 0.990 59 H CA 1.500 57.291 56.048 -0.429 0.000 1.288 59 H CB 0.565 29.884 29.762 -0.739 0.000 1.446 59 H HN 0.806 nan 8.280 nan 0.000 0.538 60 Q N -1.076 118.693 119.800 -0.052 0.000 2.418 60 Q HA 0.478 4.809 4.340 -0.015 0.000 0.282 60 Q C 0.233 176.267 176.000 0.057 0.000 1.044 60 Q CA -0.376 55.395 55.803 -0.054 0.000 0.813 60 Q CB 1.789 30.527 28.738 0.001 0.000 1.428 60 Q HN 0.221 nan 8.270 nan 0.000 0.402 61 G N 1.367 110.188 108.800 0.035 0.000 2.575 61 G HA2 -0.300 3.651 3.960 -0.015 0.000 0.267 61 G HA3 -0.300 3.651 3.960 -0.015 0.000 0.267 61 G C 0.123 175.063 174.900 0.067 0.000 1.264 61 G CA 0.389 45.538 45.100 0.082 0.000 0.935 61 G HN 0.779 nan 8.290 nan 0.000 0.568 62 E N -0.987 119.273 120.200 0.100 0.000 2.473 62 E HA 0.245 4.587 4.350 -0.015 0.000 0.204 62 E C -0.090 176.391 176.600 -0.198 0.000 0.994 62 E CA 0.220 56.578 56.400 -0.071 0.000 0.945 62 E CB 0.706 30.311 29.700 -0.160 0.000 0.990 62 E HN 0.416 nan 8.360 nan 0.000 0.493 63 Y N 0.140 120.520 120.300 0.134 0.000 2.509 63 Y HA 0.638 5.175 4.550 -0.021 0.000 0.341 63 Y C -0.033 176.018 175.900 0.251 0.000 1.038 63 Y CA -0.958 57.243 58.100 0.168 0.000 1.089 63 Y CB 2.070 40.629 38.460 0.164 0.000 1.241 63 Y HN -0.146 nan 8.280 nan 0.000 0.468 64 A N 0.575 123.631 122.820 0.394 0.000 2.609 64 A HA 0.680 4.991 4.320 -0.015 0.000 0.291 64 A C -1.811 175.854 177.584 0.134 0.000 1.096 64 A CA -0.750 51.512 52.037 0.376 0.000 0.684 64 A CB 0.776 20.070 19.000 0.489 0.000 1.282 64 A HN 0.434 nan 8.150 nan 0.000 0.412 65 V N 2.015 121.848 119.914 -0.134 0.000 2.555 65 V HA 0.281 4.392 4.120 -0.015 0.000 0.286 65 V C 0.065 176.152 176.094 -0.011 0.000 1.044 65 V CA 0.005 62.156 62.300 -0.247 0.000 1.026 65 V CB 1.009 32.588 31.823 -0.407 0.000 0.981 65 V HN 0.818 nan 8.190 nan 0.000 0.480 66 N N 4.149 122.772 118.700 -0.128 0.000 2.314 66 N HA 0.573 5.304 4.740 -0.015 0.000 0.294 66 N C -1.004 174.376 175.510 -0.216 0.000 1.029 66 N CA -0.655 52.124 53.050 -0.452 0.000 0.845 66 N CB 1.434 39.623 38.487 -0.496 0.000 1.321 66 N HN 0.421 nan 8.380 nan 0.000 0.481 67 F N 1.497 121.324 119.950 -0.206 0.000 2.522 67 F HA 0.899 5.416 4.527 -0.016 0.000 0.324 67 F C -0.865 174.929 175.800 -0.009 0.000 1.077 67 F CA -1.108 56.808 58.000 -0.139 0.000 0.944 67 F CB 1.121 40.141 39.000 0.033 0.000 1.175 67 F HN 0.507 nan 8.300 nan 0.000 0.468 68 W N 4.895 126.061 121.300 -0.222 0.000 3.524 68 W HA 0.614 5.265 4.660 -0.015 0.000 0.287 68 W C -2.917 173.381 176.519 -0.368 0.000 1.247 68 W CA -1.004 56.216 57.345 -0.207 0.000 1.197 68 W CB 1.186 30.576 29.460 -0.117 0.000 1.323 68 W HN 0.874 nan 8.180 nan 0.000 0.567 69 L N 3.910 124.385 121.223 -1.247 0.000 2.622 69 L HA 0.430 4.761 4.340 -0.015 0.000 0.258 69 L C 0.070 176.201 176.870 -1.232 0.000 0.996 69 L CA -0.279 53.774 54.840 -1.311 0.000 0.858 69 L CB 2.196 43.874 42.059 -0.634 0.000 1.449 69 L HN 0.541 nan 8.230 nan 0.000 0.411 70 D N 0.804 120.631 120.400 -0.956 0.000 2.349 70 D HA 0.114 4.745 4.640 -0.015 0.000 0.224 70 D C -0.223 175.977 176.300 -0.167 0.000 1.029 70 D CA 0.634 54.382 54.000 -0.420 0.000 0.879 70 D CB 0.588 41.248 40.800 -0.233 0.000 0.906 70 D HN 0.373 nan 8.370 nan 0.000 0.528 71 E N -0.493 119.627 120.200 -0.133 0.000 2.445 71 E HA 0.213 4.554 4.350 -0.015 0.000 0.273 71 E C -0.186 176.463 176.600 0.082 0.000 0.961 71 E CA -0.613 55.773 56.400 -0.022 0.000 0.807 71 E CB 1.447 31.132 29.700 -0.025 0.000 1.362 71 E HN -0.063 nan 8.360 nan 0.000 0.453 72 S N 0.411 116.139 115.700 0.046 0.000 2.573 72 S HA 0.419 4.880 4.470 -0.015 0.000 0.277 72 S C -0.055 174.609 174.600 0.107 0.000 1.346 72 S CA -0.282 57.916 58.200 -0.003 0.000 1.034 72 S CB -0.315 62.838 63.200 -0.077 0.000 0.879 72 S HN 0.422 nan 8.310 nan 0.000 0.528 73 F N -1.821 118.110 119.950 -0.031 0.000 2.654 73 F HA 0.816 5.334 4.527 -0.015 0.000 0.308 73 F C -0.824 174.968 175.800 -0.013 0.000 1.108 73 F CA -1.009 56.989 58.000 -0.004 0.000 0.957 73 F CB 1.239 40.260 39.000 0.035 0.000 1.309 73 F HN 0.538 nan 8.300 nan 0.000 0.446 74 S N 1.697 117.505 115.700 0.181 0.000 2.541 74 S HA 0.858 5.319 4.470 -0.015 0.000 0.280 74 S C -1.410 173.306 174.600 0.192 0.000 1.112 74 S CA -0.705 57.514 58.200 0.032 0.000 0.925 74 S CB 1.905 65.070 63.200 -0.059 0.000 1.067 74 S HN 0.885 nan 8.310 nan 0.000 0.479 75 F N -0.177 119.772 119.950 -0.001 0.000 2.711 75 F HA 0.840 5.357 4.527 -0.016 0.000 0.313 75 F C -1.157 174.611 175.800 -0.052 0.000 1.141 75 F CA -1.017 56.966 58.000 -0.028 0.000 0.941 75 F CB 1.080 40.061 39.000 -0.032 0.000 1.349 75 F HN 0.431 nan 8.300 nan 0.000 0.464 76 E N 1.101 121.385 120.200 0.142 0.000 2.314 76 E HA 0.593 4.934 4.350 -0.015 0.000 0.272 76 E C -2.099 174.619 176.600 0.197 0.000 0.884 76 E CA -1.076 55.358 56.400 0.058 0.000 0.753 76 E CB 3.105 32.819 29.700 0.023 0.000 1.213 76 E HN 0.647 nan 8.360 nan 0.000 0.432 77 L N 2.436 123.761 121.223 0.170 0.000 2.313 77 L HA 0.584 4.915 4.340 -0.015 0.000 0.283 77 L C -1.095 175.929 176.870 0.257 0.000 1.013 77 L CA -0.078 54.887 54.840 0.208 0.000 0.816 77 L CB 1.342 43.505 42.059 0.174 0.000 1.236 77 L HN 0.635 nan 8.230 nan 0.000 0.419 78 S N 3.862 119.756 115.700 0.324 0.000 2.588 78 S HA 0.793 5.254 4.470 -0.015 0.000 0.275 78 S C -1.096 173.566 174.600 0.105 0.000 1.130 78 S CA -0.785 57.557 58.200 0.235 0.000 0.855 78 S CB 1.942 65.198 63.200 0.092 0.000 1.116 78 S HN 0.738 nan 8.310 nan 0.000 0.472 79 Q N 0.263 119.965 119.800 -0.163 0.000 2.309 79 Q HA 0.391 4.722 4.340 -0.015 0.000 0.273 79 Q C -1.787 174.039 176.000 -0.288 0.000 1.040 79 Q CA -0.338 55.201 55.803 -0.439 0.000 0.834 79 Q CB 2.056 30.097 28.738 -1.162 0.000 1.345 79 Q HN 0.835 nan 8.270 nan 0.000 0.414 80 E N 1.703 121.769 120.200 -0.223 0.000 2.204 80 E HA 0.576 4.917 4.350 -0.015 0.000 0.276 80 E C -1.128 175.373 176.600 -0.165 0.000 0.974 80 E CA -0.798 55.509 56.400 -0.155 0.000 0.815 80 E CB 2.261 31.899 29.700 -0.103 0.000 1.119 80 E HN 0.323 nan 8.360 nan 0.000 0.393 81 V N 2.058 121.890 119.914 -0.138 0.000 2.789 81 V HA 0.257 4.368 4.120 -0.015 0.000 0.311 81 V C -0.509 175.527 176.094 -0.097 0.000 1.073 81 V CA -0.952 61.277 62.300 -0.119 0.000 0.921 81 V CB 1.996 33.743 31.823 -0.127 0.000 1.009 81 V HN 0.639 nan 8.190 nan 0.000 0.426 82 E N 4.608 124.771 120.200 -0.062 0.000 2.175 82 E HA 0.790 5.131 4.350 -0.015 0.000 0.278 82 E C -0.938 175.639 176.600 -0.037 0.000 0.969 82 E CA -0.484 55.887 56.400 -0.048 0.000 0.796 82 E CB 2.147 31.833 29.700 -0.022 0.000 1.104 82 E HN 0.657 nan 8.360 nan 0.000 0.395 83 L N -0.300 120.878 121.223 -0.075 0.000 2.671 83 L HA 0.711 5.042 4.340 -0.015 0.000 0.259 83 L C -2.941 173.909 176.870 -0.034 0.000 1.021 83 L CA -2.629 52.158 54.840 -0.089 0.000 0.871 83 L CB 1.396 43.242 42.059 -0.354 0.000 1.472 83 L HN 0.209 nan 8.230 nan 0.000 0.410 84 P HA 0.242 nan 4.420 nan 0.000 0.269 84 P C -0.406 176.978 177.300 0.141 0.000 1.209 84 P CA -0.060 63.098 63.100 0.098 0.000 0.776 84 P CB 0.765 32.546 31.700 0.135 0.000 0.876 85 A N 2.006 124.890 122.820 0.106 0.000 2.565 85 A HA 0.485 4.796 4.320 -0.015 0.000 0.237 85 A C 0.842 178.507 177.584 0.135 0.000 1.053 85 A CA 1.264 53.374 52.037 0.121 0.000 0.755 85 A CB -0.963 18.079 19.000 0.071 0.000 0.980 85 A HN 0.778 nan 8.150 nan 0.000 0.506 86 G N -0.555 108.342 108.800 0.162 0.000 2.327 86 G HA2 0.478 4.429 3.960 -0.015 0.000 0.291 86 G HA3 0.478 4.429 3.960 -0.015 0.000 0.291 86 G C -1.465 173.433 174.900 -0.003 0.000 1.290 86 G CA -0.125 44.971 45.100 -0.007 0.000 0.857 86 G HN 1.252 nan 8.290 nan 0.000 0.520 87 V N 0.612 120.406 119.914 -0.200 0.000 2.459 87 V HA 0.729 4.840 4.120 -0.015 0.000 0.295 87 V C -0.869 175.053 176.094 -0.286 0.000 1.029 87 V CA -0.433 61.808 62.300 -0.097 0.000 0.874 87 V CB 0.874 32.664 31.823 -0.054 0.000 0.985 87 V HN 0.639 nan 8.190 nan 0.000 0.438 88 Y N 3.388 123.680 120.300 -0.015 0.000 2.602 88 Y HA 0.789 5.329 4.550 -0.017 0.000 0.342 88 Y C 0.298 176.214 175.900 0.027 0.000 1.029 88 Y CA -1.127 56.979 58.100 0.011 0.000 1.080 88 Y CB 2.072 40.507 38.460 -0.042 0.000 1.284 88 Y HN 0.653 nan 8.280 nan 0.000 0.485 89 R N 0.335 120.998 120.500 0.272 0.000 2.744 89 R HA 0.897 5.228 4.340 -0.015 0.000 0.279 89 R C -2.318 174.083 176.300 0.169 0.000 0.977 89 R CA -0.960 55.260 56.100 0.200 0.000 0.906 89 R CB 2.184 32.623 30.300 0.232 0.000 1.197 89 R HN 0.506 nan 8.270 nan 0.000 0.463 90 V N 1.231 121.167 119.914 0.036 0.000 2.789 90 V HA 0.920 5.031 4.120 -0.015 0.000 0.311 90 V C -0.720 175.190 176.094 -0.308 0.000 1.073 90 V CA -0.014 62.213 62.300 -0.122 0.000 0.921 90 V CB 2.019 33.825 31.823 -0.027 0.000 1.009 90 V HN 1.100 nan 8.190 nan 0.000 0.426 91 G N 3.914 112.209 108.800 -0.842 0.000 2.600 91 G HA2 0.802 4.753 3.960 -0.015 0.000 0.293 91 G HA3 0.802 4.753 3.960 -0.015 0.000 0.293 91 G C -1.522 172.982 174.900 -0.662 0.000 1.408 91 G CA -0.027 44.608 45.100 -0.774 0.000 0.782 91 G HN 1.551 nan 8.290 nan 0.000 0.482 92 F N -3.247 116.350 119.950 -0.589 0.000 3.052 92 F HA 0.841 5.358 4.527 -0.018 0.000 0.323 92 F C -2.435 173.091 175.800 -0.456 0.000 1.178 92 F CA -2.060 55.641 58.000 -0.499 0.000 0.892 92 F CB 1.145 39.468 39.000 -1.127 0.000 1.416 92 F HN 0.515 nan 8.300 nan 0.000 0.488 93 W N 0.394 121.660 121.300 -0.058 0.000 2.785 93 W HA 0.685 5.343 4.660 -0.003 0.000 0.333 93 W C -0.591 176.196 176.519 0.447 0.000 1.062 93 W CA -0.718 56.632 57.345 0.009 0.000 1.233 93 W CB 2.172 31.401 29.460 -0.385 0.000 1.413 93 W HN 0.724 nan 8.180 nan 0.000 0.489 94 T N 1.870 116.841 114.554 0.696 0.000 2.894 94 T HA 0.594 4.935 4.350 -0.015 0.000 0.309 94 T C -1.552 173.359 174.700 0.353 0.000 1.208 94 T CA -0.558 61.880 62.100 0.563 0.000 1.016 94 T CB 0.965 70.095 68.868 0.437 0.000 1.192 94 T HN 0.609 nan 8.240 nan 0.000 0.491 95 H N 0.027 119.060 119.070 -0.062 0.000 3.037 95 H HA 0.859 5.406 4.556 -0.015 0.000 0.355 95 H C -0.230 175.041 175.328 -0.095 0.000 1.263 95 H CA -0.562 55.360 56.048 -0.210 0.000 1.129 95 H CB 1.539 30.918 29.762 -0.638 0.000 1.861 95 H HN 1.036 nan 8.280 nan 0.000 0.546 96 G N 0.195 108.848 108.800 -0.246 0.000 2.325 96 G HA2 0.285 4.236 3.960 -0.015 0.000 0.295 96 G HA3 0.285 4.236 3.960 -0.015 0.000 0.295 96 G C -1.377 173.046 174.900 -0.796 0.000 1.274 96 G CA -0.942 43.710 45.100 -0.747 0.000 0.857 96 G HN 0.786 nan 8.290 nan 0.000 0.499 97 E N 0.788 120.203 120.200 -1.309 0.000 2.442 97 E HA 0.264 4.605 4.350 -0.015 0.000 0.262 97 E C 0.375 176.805 176.600 -0.284 0.000 1.004 97 E CA 0.146 56.106 56.400 -0.734 0.000 0.928 97 E CB 0.354 29.589 29.700 -0.775 0.000 0.937 97 E HN 0.382 nan 8.360 nan 0.000 0.446 98 K N 2.691 123.022 120.400 -0.114 0.000 2.491 98 K HA 0.144 4.455 4.320 -0.015 0.000 0.279 98 K C 0.746 177.315 176.600 -0.053 0.000 1.026 98 K CA 1.116 57.374 56.287 -0.048 0.000 1.070 98 K CB -0.018 32.484 32.500 0.003 0.000 0.887 98 K HN 0.838 nan 8.250 nan 0.000 0.481 99 G N 1.325 110.097 108.800 -0.047 0.000 2.157 99 G HA2 -0.232 3.719 3.960 -0.015 0.000 0.239 99 G HA3 -0.232 3.719 3.960 -0.015 0.000 0.239 99 G C 0.127 174.991 174.900 -0.060 0.000 0.982 99 G CA -0.179 44.893 45.100 -0.046 0.000 0.650 99 G HN 0.436 nan 8.290 nan 0.000 0.527 100 V N 1.077 120.957 119.914 -0.056 0.000 2.637 100 V HA 0.312 4.423 4.120 -0.015 0.000 0.296 100 V C 0.804 176.862 176.094 -0.061 0.000 1.046 100 V CA 0.278 62.548 62.300 -0.050 0.000 1.066 100 V CB 1.300 33.161 31.823 0.062 0.000 0.968 100 V HN 0.321 nan 8.190 nan 0.000 0.483 101 K N 5.877 126.209 120.400 -0.113 0.000 2.253 101 K HA 0.621 4.932 4.320 -0.015 0.000 0.277 101 K C -0.876 175.648 176.600 -0.126 0.000 1.053 101 K CA -0.113 56.110 56.287 -0.108 0.000 0.892 101 K CB 1.057 33.485 32.500 -0.120 0.000 1.102 101 K HN 0.517 nan 8.250 nan 0.000 0.469 102 I N 2.082 122.611 120.570 -0.068 0.000 2.509 102 I HA 0.507 4.668 4.170 -0.015 0.000 0.293 102 I C -0.598 175.519 176.117 0.001 0.000 1.020 102 I CA -0.941 60.334 61.300 -0.041 0.000 1.088 102 I CB 2.094 40.130 38.000 0.059 0.000 1.267 102 I HN 0.593 nan 8.210 nan 0.000 0.430 103 A N 5.796 128.623 122.820 0.011 0.000 2.414 103 A HA 0.802 5.113 4.320 -0.015 0.000 0.306 103 A C -1.541 176.110 177.584 0.112 0.000 1.054 103 A CA -0.496 51.564 52.037 0.039 0.000 0.724 103 A CB 1.803 20.801 19.000 -0.003 0.000 1.267 103 A HN 0.572 nan 8.150 nan 0.000 0.418 104 L N 1.540 122.852 121.223 0.149 0.000 2.307 104 L HA 0.691 5.022 4.340 -0.015 0.000 0.284 104 L C -0.487 176.453 176.870 0.116 0.000 1.023 104 L CA -0.008 54.958 54.840 0.209 0.000 0.810 104 L CB 1.070 43.298 42.059 0.283 0.000 1.231 104 L HN 0.667 nan 8.230 nan 0.000 0.423 105 K N 4.371 124.836 120.400 0.107 0.000 2.427 105 K HA 0.719 5.030 4.320 -0.015 0.000 0.252 105 K C -1.582 175.066 176.600 0.081 0.000 0.931 105 K CA -0.855 55.478 56.287 0.077 0.000 0.793 105 K CB 2.679 35.215 32.500 0.059 0.000 1.211 105 K HN 0.357 nan 8.250 nan 0.000 0.426 106 V N 2.020 121.979 119.914 0.075 0.000 2.540 106 V HA 0.531 4.642 4.120 -0.015 0.000 0.302 106 V C -0.531 175.678 176.094 0.192 0.000 1.035 106 V CA -0.482 61.864 62.300 0.077 0.000 0.873 106 V CB 1.603 33.407 31.823 -0.032 0.000 0.992 106 V HN 1.021 nan 8.190 nan 0.000 0.428 107 S N 1.847 117.679 115.700 0.220 0.000 2.638 107 S HA 0.680 5.141 4.470 -0.015 0.000 0.274 107 S C -0.293 174.405 174.600 0.164 0.000 1.157 107 S CA -0.045 58.284 58.200 0.214 0.000 0.826 107 S CB 1.913 65.164 63.200 0.085 0.000 1.139 107 S HN 0.830 nan 8.310 nan 0.000 0.474 108 D N -0.992 119.403 120.400 -0.008 0.000 3.077 108 D HA -0.202 4.429 4.640 -0.015 0.000 0.212 108 D C 0.192 176.456 176.300 -0.061 0.000 1.125 108 D CA 1.990 55.953 54.000 -0.061 0.000 0.970 108 D CB -1.864 38.923 40.800 -0.021 0.000 1.110 108 D HN 0.824 nan 8.370 nan 0.000 0.419 109 Y N -2.605 117.676 120.300 -0.032 0.000 2.500 109 Y HA 0.544 5.086 4.550 -0.014 0.000 0.270 109 Y C 1.941 177.832 175.900 -0.015 0.000 1.134 109 Y CA 0.800 58.879 58.100 -0.035 0.000 1.293 109 Y CB 0.228 38.669 38.460 -0.032 0.000 1.063 109 Y HN 0.078 nan 8.280 nan 0.000 0.534 110 G N -0.647 107.797 108.800 -0.593 0.000 2.901 110 G HA2 0.015 3.966 3.960 -0.015 0.000 0.194 110 G HA3 0.015 3.966 3.960 -0.015 0.000 0.194 110 G C 0.504 175.124 174.900 -0.467 0.000 1.020 110 G CA -0.338 44.543 45.100 -0.366 0.000 0.787 110 G HN 0.859 nan 8.290 nan 0.000 0.477 111 G N -0.227 107.997 108.800 -0.959 0.000 3.016 111 G HA2 0.551 4.502 3.960 -0.015 0.000 0.270 111 G HA3 0.551 4.502 3.960 -0.015 0.000 0.270 111 G C -0.540 174.127 174.900 -0.389 0.000 1.352 111 G CA -0.552 44.276 45.100 -0.454 0.000 1.060 111 G HN 0.216 nan 8.290 nan 0.000 0.538 112 N N 0.501 119.153 118.700 -0.081 0.000 2.415 112 N HA 0.088 4.820 4.740 -0.015 0.000 0.248 112 N C 0.290 175.858 175.510 0.097 0.000 1.271 112 N CA -0.091 52.952 53.050 -0.013 0.000 0.913 112 N CB 0.900 39.399 38.487 0.021 0.000 1.129 112 N HN 0.665 nan 8.380 nan 0.000 0.444 113 E N 0.826 121.074 120.200 0.080 0.000 2.452 113 E HA -0.061 4.280 4.350 -0.015 0.000 0.261 113 E C -0.472 176.213 176.600 0.142 0.000 0.987 113 E CA 0.174 56.656 56.400 0.137 0.000 0.926 113 E CB 0.545 30.289 29.700 0.073 0.000 0.934 113 E HN 0.252 nan 8.360 nan 0.000 0.452 114 R N 2.083 122.675 120.500 0.152 0.000 2.532 114 R HA 0.406 4.737 4.340 -0.015 0.000 0.295 114 R C -0.771 175.560 176.300 0.053 0.000 0.968 114 R CA -0.601 55.547 56.100 0.080 0.000 0.916 114 R CB 1.904 32.226 30.300 0.038 0.000 1.124 114 R HN 0.666 nan 8.270 nan 0.000 0.463 115 S N 0.008 115.729 115.700 0.035 0.000 2.579 115 S HA 0.647 5.108 4.470 -0.015 0.000 0.272 115 S C -1.075 173.534 174.600 0.014 0.000 1.141 115 S CA -0.788 57.429 58.200 0.029 0.000 0.843 115 S CB 2.058 65.274 63.200 0.027 0.000 1.122 115 S HN 0.226 nan 8.310 nan 0.000 0.468 116 V N 1.280 121.202 119.914 0.013 0.000 2.760 116 V HA 0.635 4.746 4.120 -0.015 0.000 0.309 116 V C -1.251 174.840 176.094 -0.004 0.000 1.077 116 V CA -0.582 61.715 62.300 -0.006 0.000 0.910 116 V CB 2.051 33.857 31.823 -0.027 0.000 1.008 116 V HN 0.994 nan 8.190 nan 0.000 0.424 117 E N 2.201 122.391 120.200 -0.017 0.000 2.212 117 E HA 0.829 5.170 4.350 -0.015 0.000 0.268 117 E C -1.215 175.365 176.600 -0.033 0.000 0.902 117 E CA -0.395 55.992 56.400 -0.020 0.000 0.779 117 E CB 2.402 32.089 29.700 -0.023 0.000 1.172 117 E HN 0.442 nan 8.360 nan 0.000 0.409 118 V N 1.200 121.095 119.914 -0.033 0.000 3.114 118 V HA 0.438 4.549 4.120 -0.015 0.000 0.308 118 V C -0.730 175.349 176.094 -0.026 0.000 1.168 118 V CA -1.043 61.235 62.300 -0.038 0.000 1.015 118 V CB 2.281 34.066 31.823 -0.065 0.000 1.050 118 V HN 0.590 nan 8.190 nan 0.000 0.433 119 E N 1.049 121.236 120.200 -0.022 0.000 2.199 119 E HA 0.532 4.873 4.350 -0.015 0.000 0.269 119 E C -0.567 176.028 176.600 -0.007 0.000 0.899 119 E CA -0.605 55.783 56.400 -0.019 0.000 0.772 119 E CB 2.224 31.909 29.700 -0.025 0.000 1.155 119 E HN 0.894 nan 8.360 nan 0.000 0.408 120 T N -0.912 113.639 114.554 -0.004 0.000 2.860 120 T HA 0.159 4.500 4.350 -0.015 0.000 0.299 120 T C 0.939 175.626 174.700 -0.022 0.000 1.045 120 T CA -0.360 61.735 62.100 -0.009 0.000 1.071 120 T CB 1.021 69.871 68.868 -0.031 0.000 0.985 120 T HN 0.604 nan 8.240 nan 0.000 0.537 121 T N -2.735 111.815 114.554 -0.007 0.000 3.209 121 T HA 0.603 4.944 4.350 -0.015 0.000 0.295 121 T C 0.680 175.401 174.700 0.035 0.000 0.977 121 T CA -0.015 62.091 62.100 0.011 0.000 0.922 121 T CB -0.266 68.617 68.868 0.025 0.000 1.152 121 T HN 1.707 nan 8.240 nan 0.000 0.527 122 G N 0.617 109.436 108.800 0.031 0.000 2.340 122 G HA2 0.212 4.163 3.960 -0.015 0.000 0.527 122 G HA3 0.212 4.163 3.960 -0.015 0.000 0.527 122 G C -1.555 173.490 174.900 0.241 0.000 1.381 122 G CA -0.868 44.308 45.100 0.126 0.000 1.001 122 G HN 0.381 nan 8.290 nan 0.000 0.626 123 W N 1.992 123.423 121.300 0.219 0.000 2.347 123 W HA 0.494 5.145 4.660 -0.014 0.000 0.333 123 W C 1.385 177.980 176.519 0.127 0.000 1.383 123 W CA 0.787 58.357 57.345 0.376 0.000 1.283 123 W CB -0.400 29.310 29.460 0.418 0.000 1.253 123 W HN 1.130 nan 8.180 nan 0.000 0.563 124 L N 4.073 125.128 121.223 -0.280 0.000 4.291 124 L HA -0.290 4.041 4.340 -0.015 0.000 0.413 124 L C 0.256 176.874 176.870 -0.420 0.000 1.162 124 L CA 0.589 54.908 54.840 -0.868 0.000 0.961 124 L CB -1.682 39.828 42.059 -0.915 0.000 2.095 124 L HN 0.505 nan 8.230 nan 0.000 0.838 125 E N 0.149 120.237 120.200 -0.186 0.000 1.998 125 E HA 0.132 4.474 4.350 -0.015 0.000 0.257 125 E C -0.351 176.290 176.600 0.069 0.000 1.038 125 E CA -0.495 55.901 56.400 -0.006 0.000 0.869 125 E CB 0.232 29.959 29.700 0.045 0.000 1.135 125 E HN 0.184 nan 8.360 nan 0.000 0.430 126 W N 3.120 124.497 121.300 0.128 0.000 2.216 126 W HA 0.078 4.736 4.660 -0.004 0.000 0.326 126 W C 0.641 177.276 176.519 0.193 0.000 1.319 126 W CA -0.315 57.175 57.345 0.242 0.000 1.213 126 W CB 0.621 30.286 29.460 0.341 0.000 1.171 126 W HN 0.004 nan 8.180 nan 0.000 0.557 127 K N 2.780 123.414 120.400 0.390 0.000 2.207 127 K HA 0.236 4.547 4.320 -0.015 0.000 0.255 127 K C -0.764 175.697 176.600 -0.231 0.000 0.941 127 K CA -1.196 55.130 56.287 0.066 0.000 0.825 127 K CB 1.732 34.224 32.500 -0.014 0.000 1.119 127 K HN 0.293 nan 8.250 nan 0.000 0.430 128 N N 2.732 121.101 118.700 -0.551 0.000 2.844 128 N HA 0.195 4.926 4.740 -0.015 0.000 0.268 128 N C -2.546 172.552 175.510 -0.687 0.000 1.574 128 N CA -1.715 50.704 53.050 -1.051 0.000 0.838 128 N CB 0.521 38.079 38.487 -1.549 0.000 1.177 128 N HN 0.241 nan 8.380 nan 0.000 0.495 129 P HA 0.099 nan 4.420 nan 0.000 0.265 129 P C -0.637 176.420 177.300 -0.404 0.000 1.193 129 P CA 0.435 63.239 63.100 -0.492 0.000 0.765 129 P CB 0.948 32.322 31.700 -0.543 0.000 0.823 130 E N 2.150 122.223 120.200 -0.211 0.000 2.372 130 E HA 0.511 4.852 4.350 -0.015 0.000 0.279 130 E C -1.432 175.135 176.600 -0.056 0.000 0.946 130 E CA -0.697 55.630 56.400 -0.122 0.000 0.769 130 E CB 1.632 31.302 29.700 -0.051 0.000 1.230 130 E HN 0.310 nan 8.360 nan 0.000 0.442 131 I N 3.541 124.094 120.570 -0.029 0.000 2.436 131 I HA 0.493 4.654 4.170 -0.015 0.000 0.289 131 I C -0.004 176.115 176.117 0.005 0.000 1.010 131 I CA -0.670 60.620 61.300 -0.017 0.000 1.098 131 I CB 1.705 39.689 38.000 -0.027 0.000 1.266 131 I HN 0.364 nan 8.210 nan 0.000 0.434 132 R N 3.089 123.595 120.500 0.010 0.000 2.856 132 R HA 0.423 4.754 4.340 -0.015 0.000 0.258 132 R C 0.119 176.423 176.300 0.006 0.000 1.066 132 R CA -1.106 55.013 56.100 0.032 0.000 1.045 132 R CB 0.724 31.050 30.300 0.044 0.000 1.178 132 R HN 0.631 nan 8.270 nan 0.000 0.499 133 N N 0.722 119.432 118.700 0.018 0.000 2.738 133 N HA -0.174 4.557 4.740 -0.015 0.000 0.249 133 N C -1.408 174.089 175.510 -0.022 0.000 1.047 133 N CA 0.390 53.444 53.050 0.006 0.000 0.707 133 N CB -1.005 37.488 38.487 0.010 0.000 0.937 133 N HN 0.484 nan 8.380 nan 0.000 0.545 134 I N 0.465 121.010 120.570 -0.041 0.000 2.291 134 I HA 0.105 4.266 4.170 -0.015 0.000 0.290 134 I C 0.920 177.030 176.117 -0.011 0.000 1.050 134 I CA -0.434 60.770 61.300 -0.161 0.000 1.245 134 I CB 0.973 38.812 38.000 -0.268 0.000 1.405 134 I HN 0.089 nan 8.210 nan 0.000 0.478 135 K N 6.614 127.046 120.400 0.053 0.000 2.263 135 K HA 0.355 4.666 4.320 -0.015 0.000 0.282 135 K C -0.860 175.892 176.600 0.253 0.000 1.089 135 K CA -0.466 55.910 56.287 0.148 0.000 0.907 135 K CB 0.813 33.392 32.500 0.130 0.000 1.148 135 K HN 0.384 nan 8.250 nan 0.000 0.470 136 V N 5.452 125.513 119.914 0.245 0.000 2.405 136 V HA 0.058 4.169 4.120 -0.015 0.000 0.264 136 V C 0.636 176.823 176.094 0.154 0.000 1.048 136 V CA 0.217 62.651 62.300 0.224 0.000 0.966 136 V CB 0.904 32.812 31.823 0.141 0.000 1.015 136 V HN 0.877 nan 8.190 nan 0.000 0.477 137 E N 1.979 122.252 120.200 0.121 0.000 2.490 137 E HA -0.017 4.324 4.350 -0.015 0.000 0.209 137 E C 1.553 178.171 176.600 0.029 0.000 0.971 137 E CA 0.749 57.188 56.400 0.064 0.000 0.988 137 E CB 0.616 30.345 29.700 0.049 0.000 1.029 137 E HN 0.892 nan 8.360 nan 0.000 0.496 138 T N -2.836 111.729 114.554 0.018 0.000 3.060 138 T HA 0.236 4.577 4.350 -0.015 0.000 0.249 138 T C 1.598 176.295 174.700 -0.005 0.000 1.079 138 T CA 0.411 62.506 62.100 -0.007 0.000 1.013 138 T CB 0.620 69.470 68.868 -0.030 0.000 0.975 138 T HN 0.184 nan 8.240 nan 0.000 0.518 139 G N 1.663 110.465 108.800 0.003 0.000 2.155 139 G HA2 -0.250 3.701 3.960 -0.015 0.000 0.257 139 G HA3 -0.250 3.701 3.960 -0.015 0.000 0.257 139 G C 0.055 174.931 174.900 -0.041 0.000 0.983 139 G CA 0.156 45.249 45.100 -0.012 0.000 0.676 139 G HN 0.734 nan 8.290 nan 0.000 0.528 140 R N -1.148 119.326 120.500 -0.043 0.000 2.799 140 R HA 0.856 5.187 4.340 -0.015 0.000 0.270 140 R C -0.935 175.334 176.300 -0.052 0.000 1.010 140 R CA -0.844 55.221 56.100 -0.058 0.000 0.916 140 R CB 2.282 32.558 30.300 -0.039 0.000 1.228 140 R HN 0.303 nan 8.270 nan 0.000 0.469 141 I N 0.518 121.045 120.570 -0.072 0.000 2.775 141 I HA 0.327 4.488 4.170 -0.015 0.000 0.295 141 I C -1.693 174.396 176.117 -0.048 0.000 1.287 141 I CA -0.671 60.608 61.300 -0.035 0.000 1.029 141 I CB 2.389 40.325 38.000 -0.107 0.000 1.282 141 I HN 0.500 nan 8.210 nan 0.000 0.426 142 K N 7.493 127.890 120.400 -0.005 0.000 2.292 142 K HA 0.585 4.896 4.320 -0.015 0.000 0.257 142 K C -1.639 174.964 176.600 0.004 0.000 0.940 142 K CA -0.665 55.609 56.287 -0.022 0.000 0.811 142 K CB 1.305 33.801 32.500 -0.007 0.000 1.120 142 K HN 0.427 nan 8.250 nan 0.000 0.428 143 I N 3.685 124.246 120.570 -0.015 0.000 2.362 143 I HA 0.273 4.434 4.170 -0.015 0.000 0.289 143 I C -0.383 175.791 176.117 0.096 0.000 0.994 143 I CA -0.502 60.827 61.300 0.048 0.000 1.158 143 I CB 1.302 39.329 38.000 0.046 0.000 1.315 143 I HN 0.607 nan 8.210 nan 0.000 0.451 144 T N 5.600 120.220 114.554 0.111 0.000 2.841 144 T HA 0.626 4.967 4.350 -0.015 0.000 0.283 144 T C -0.239 174.526 174.700 0.108 0.000 1.000 144 T CA -0.506 61.659 62.100 0.107 0.000 0.977 144 T CB 2.428 71.334 68.868 0.063 0.000 0.979 144 T HN 0.188 nan 8.240 nan 0.000 0.446 145 V N 3.369 123.331 119.914 0.080 0.000 2.448 145 V HA 0.642 4.753 4.120 -0.015 0.000 0.295 145 V C 0.192 176.244 176.094 -0.070 0.000 1.025 145 V CA -0.829 61.479 62.300 0.013 0.000 0.859 145 V CB 1.771 33.535 31.823 -0.097 0.000 0.988 145 V HN 1.060 nan 8.190 nan 0.000 0.431 146 S N 4.404 120.039 115.700 -0.108 0.000 2.509 146 S HA 0.868 5.330 4.470 -0.015 0.000 0.297 146 S C -0.865 173.512 174.600 -0.372 0.000 1.118 146 S CA -0.644 57.415 58.200 -0.235 0.000 1.074 146 S CB 1.909 65.016 63.200 -0.154 0.000 1.038 146 S HN 0.442 nan 8.310 nan 0.000 0.498 147 V N 2.121 121.636 119.914 -0.666 0.000 2.709 147 V HA 0.627 4.738 4.120 -0.015 0.000 0.308 147 V C -0.606 175.123 176.094 -0.608 0.000 1.062 147 V CA -0.574 61.253 62.300 -0.789 0.000 0.901 147 V CB 1.692 32.618 31.823 -1.494 0.000 1.003 147 V HN 1.047 nan 8.190 nan 0.000 0.425 148 E N 2.424 122.346 120.200 -0.463 0.000 2.260 148 E HA 0.688 5.029 4.350 -0.015 0.000 0.266 148 E C -0.605 175.664 176.600 -0.551 0.000 0.887 148 E CA -0.406 55.727 56.400 -0.445 0.000 0.777 148 E CB 2.024 31.549 29.700 -0.293 0.000 1.205 148 E HN 0.895 nan 8.360 nan 0.000 0.414 149 G N 3.390 111.592 108.800 -0.996 0.000 2.563 149 G HA2 0.486 4.438 3.960 -0.015 0.000 0.302 149 G HA3 0.486 4.438 3.960 -0.015 0.000 0.302 149 G C -0.703 173.734 174.900 -0.773 0.000 1.301 149 G CA -0.753 43.743 45.100 -1.007 0.000 0.965 149 G HN 0.456 nan 8.290 nan 0.000 0.480 150 R N -0.065 120.221 120.500 -0.357 0.000 2.541 150 R HA 0.587 4.918 4.340 -0.015 0.000 0.263 150 R C 0.594 176.868 176.300 -0.042 0.000 1.112 150 R CA -0.331 55.668 56.100 -0.169 0.000 1.170 150 R CB 0.817 31.068 30.300 -0.082 0.000 1.167 150 R HN 0.619 nan 8.270 nan 0.000 0.582 151 A N 0.600 123.424 122.820 0.008 0.000 2.566 151 A HA 0.323 4.634 4.320 -0.015 0.000 0.245 151 A C 1.232 178.881 177.584 0.108 0.000 1.056 151 A CA 0.930 53.000 52.037 0.055 0.000 0.757 151 A CB -0.798 18.217 19.000 0.025 0.000 0.979 151 A HN 0.910 nan 8.150 nan 0.000 0.508 152 G N 2.330 111.199 108.800 0.116 0.000 2.199 152 G HA2 -0.217 3.734 3.960 -0.015 0.000 0.254 152 G HA3 -0.217 3.734 3.960 -0.015 0.000 0.254 152 G C 0.066 175.243 174.900 0.462 0.000 0.982 152 G CA 0.399 45.653 45.100 0.256 0.000 0.632 152 G HN 0.831 nan 8.290 nan 0.000 0.529 153 D N 0.452 121.099 120.400 0.411 0.000 2.368 153 D HA 0.556 5.187 4.640 -0.015 0.000 0.240 153 D C 0.954 177.643 176.300 0.648 0.000 1.169 153 D CA 0.952 55.196 54.000 0.407 0.000 0.906 153 D CB 0.341 41.298 40.800 0.261 0.000 1.187 153 D HN 0.660 nan 8.370 nan 0.000 0.435 154 W N -1.054 120.461 121.300 0.358 0.000 2.989 154 W HA 0.597 5.246 4.660 -0.017 0.000 0.344 154 W C -0.705 175.506 176.519 -0.513 0.000 1.233 154 W CA -1.024 56.308 57.345 -0.022 0.000 1.187 154 W CB 0.706 30.168 29.460 0.004 0.000 1.443 154 W HN 0.620 nan 8.180 nan 0.000 0.573 155 G N 0.216 108.281 108.800 -1.225 0.000 2.349 155 G HA2 0.613 4.564 3.960 -0.015 0.000 0.294 155 G HA3 0.613 4.564 3.960 -0.015 0.000 0.294 155 G C -2.836 171.333 174.900 -1.218 0.000 1.380 155 G CA -1.016 43.358 45.100 -1.210 0.000 0.811 155 G HN 0.408 nan 8.290 nan 0.000 0.519 156 F N -0.435 119.230 119.950 -0.476 0.000 2.551 156 F HA 0.771 5.291 4.527 -0.012 0.000 0.316 156 F C 0.197 176.106 175.800 0.181 0.000 1.089 156 F CA -0.725 57.206 58.000 -0.117 0.000 0.915 156 F CB 2.492 41.433 39.000 -0.099 0.000 1.186 156 F HN 0.272 nan 8.300 nan 0.000 0.456 157 I N 2.202 123.052 120.570 0.467 0.000 2.545 157 I HA 0.484 4.645 4.170 -0.015 0.000 0.292 157 I C -1.265 175.146 176.117 0.489 0.000 1.040 157 I CA -0.412 61.175 61.300 0.478 0.000 1.068 157 I CB 2.168 40.370 38.000 0.337 0.000 1.251 157 I HN 0.531 nan 8.210 nan 0.000 0.424 158 D N 3.477 124.225 120.400 0.581 0.000 2.671 158 D HA 0.202 4.833 4.640 -0.015 0.000 0.273 158 D C -1.132 175.479 176.300 0.519 0.000 1.264 158 D CA -0.014 54.368 54.000 0.638 0.000 0.788 158 D CB 1.548 42.729 40.800 0.634 0.000 1.324 158 D HN 0.506 nan 8.370 nan 0.000 0.424 159 D N 0.654 121.366 120.400 0.519 0.000 2.746 159 D HA -0.210 4.421 4.640 -0.015 0.000 0.241 159 D C -0.931 175.688 176.300 0.531 0.000 1.140 159 D CA 0.484 54.775 54.000 0.486 0.000 0.707 159 D CB -1.393 39.678 40.800 0.452 0.000 1.034 159 D HN 0.203 nan 8.370 nan 0.000 0.423 160 F N 0.838 121.036 119.950 0.414 0.000 2.496 160 F HA 0.369 4.885 4.527 -0.018 0.000 0.344 160 F C 0.898 176.861 175.800 0.273 0.000 1.155 160 F CA 0.399 58.586 58.000 0.311 0.000 1.302 160 F CB 0.567 39.753 39.000 0.310 0.000 1.159 160 F HN 0.120 nan 8.300 nan 0.000 0.595 161 Y N 1.029 121.471 120.300 0.236 0.000 2.513 161 Y HA 0.674 5.217 4.550 -0.012 0.000 0.340 161 Y C -1.932 173.853 175.900 -0.192 0.000 1.055 161 Y CA -1.822 56.150 58.100 -0.214 0.000 1.020 161 Y CB 1.128 39.141 38.460 -0.746 0.000 1.301 161 Y HN 0.449 nan 8.280 nan 0.000 0.453 162 L N 4.575 125.731 121.223 -0.111 0.000 2.427 162 L HA 0.684 5.015 4.340 -0.015 0.000 0.264 162 L C -2.350 174.735 176.870 0.359 0.000 0.989 162 L CA -0.847 54.043 54.840 0.083 0.000 0.865 162 L CB 0.489 42.614 42.059 0.111 0.000 1.209 162 L HN 0.596 nan 8.230 nan 0.000 0.430 163 F N 2.655 122.891 119.950 0.477 0.000 2.492 163 F HA 0.636 5.150 4.527 -0.021 0.000 0.327 163 F C 0.465 176.460 175.800 0.325 0.000 1.079 163 F CA -0.914 57.345 58.000 0.432 0.000 0.967 163 F CB 1.467 40.657 39.000 0.317 0.000 1.169 163 F HN 0.382 nan 8.300 nan 0.000 0.472 164 R N 1.892 122.613 120.500 0.368 0.000 2.298 164 R HA 0.227 4.558 4.340 -0.015 0.000 0.310 164 R C -0.020 176.244 176.300 -0.060 0.000 1.068 164 R CA 0.004 55.983 56.100 -0.202 0.000 0.957 164 R CB 0.353 30.523 30.300 -0.217 0.000 1.003 164 R HN 0.726 nan 8.270 nan 0.000 0.454 165 E N 0.000 120.127 120.200 -0.121 0.000 2.725 165 E HA 0.000 4.341 4.350 -0.015 0.000 0.291 165 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 165 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440