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 3hln_1_F DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKER VIFLTGQVED HMANLIVAQM LFLEAENPEK DIYLYINSPG DATA SEQUENCE GVITAGMSIY DTMQFIKPDV STICMGQAAS MGAFLLTAGA KGKRFCLPNS DATA SEQUENCE RVMIHQXXXX XXXXXXDIEI HCREILKVKG RMNELMALHT GQSLEQIERD DATA SEQUENCE TERDRFLSAP EAVEYGLVDS ILTHRN 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.284 176.300 -0.027 0.000 2.045 18 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 18 D CB 0.000 40.825 40.800 0.042 0.000 0.688 19 I N 0.899 121.396 120.570 -0.121 0.000 2.286 19 I HA -0.166 4.011 4.170 0.010 0.000 0.248 19 I C 1.472 177.528 176.117 -0.102 0.000 1.115 19 I CA 0.827 62.023 61.300 -0.173 0.000 1.392 19 I CB -0.512 37.285 38.000 -0.338 0.000 1.065 19 I HN 0.288 nan 8.210 nan 0.000 0.418 20 Y N 1.917 122.250 120.300 0.055 0.000 2.274 20 Y HA -0.127 4.429 4.550 0.010 0.000 0.290 20 Y C 2.952 178.912 175.900 0.100 0.000 1.145 20 Y CA 1.383 59.552 58.100 0.115 0.000 1.203 20 Y CB -0.791 37.729 38.460 0.100 0.000 0.984 20 Y HN 0.179 nan 8.280 nan 0.000 0.533 21 S N -0.362 115.451 115.700 0.188 0.000 2.368 21 S HA -0.121 4.355 4.470 0.010 0.000 0.224 21 S C 2.099 176.760 174.600 0.103 0.000 1.029 21 S CA 0.788 59.056 58.200 0.114 0.000 0.988 21 S CB -0.080 63.157 63.200 0.062 0.000 0.838 21 S HN 0.347 nan 8.310 nan 0.000 0.462 22 R N 1.178 121.725 120.500 0.078 0.000 2.075 22 R HA 0.093 4.439 4.340 0.010 0.000 0.232 22 R C 2.105 178.456 176.300 0.084 0.000 1.126 22 R CA 0.836 56.974 56.100 0.064 0.000 0.963 22 R CB -0.997 29.321 30.300 0.030 0.000 0.858 22 R HN 0.409 nan 8.270 nan 0.000 0.435 23 L N 0.635 121.923 121.223 0.107 0.000 2.376 23 L HA -0.111 4.235 4.340 0.010 0.000 0.219 23 L C 2.179 179.131 176.870 0.136 0.000 1.133 23 L CA 0.126 55.040 54.840 0.123 0.000 0.816 23 L CB -0.292 41.875 42.059 0.180 0.000 0.933 23 L HN 0.069 nan 8.230 nan 0.000 0.449 24 L N 0.106 121.424 121.223 0.159 0.000 2.141 24 L HA -0.154 4.192 4.340 0.010 0.000 0.209 24 L C 2.351 179.327 176.870 0.177 0.000 1.094 24 L CA 1.670 56.616 54.840 0.177 0.000 0.763 24 L CB -0.554 41.622 42.059 0.194 0.000 0.908 24 L HN 0.136 nan 8.230 nan 0.000 0.437 25 K N -0.310 120.179 120.400 0.149 0.000 2.280 25 K HA -0.103 4.223 4.320 0.010 0.000 0.202 25 K C 0.628 177.287 176.600 0.098 0.000 1.047 25 K CA 0.891 57.251 56.287 0.123 0.000 0.942 25 K CB 0.001 32.559 32.500 0.096 0.000 0.739 25 K HN 0.332 nan 8.250 nan 0.000 0.457 26 E N 0.737 120.999 120.200 0.103 0.000 2.423 26 E HA 0.072 4.428 4.350 0.010 0.000 0.198 26 E C -0.415 176.282 176.600 0.161 0.000 1.038 26 E CA -0.129 56.335 56.400 0.107 0.000 1.011 26 E CB 0.113 29.860 29.700 0.078 0.000 1.118 26 E HN 0.168 nan 8.360 nan 0.000 0.451 27 R N -0.517 120.069 120.500 0.143 0.000 3.627 27 R HA -0.144 4.202 4.340 0.010 0.000 0.281 27 R C -0.344 176.066 176.300 0.184 0.000 1.140 27 R CA 0.437 56.619 56.100 0.136 0.000 0.761 27 R CB -2.273 28.079 30.300 0.087 0.000 1.181 27 R HN -0.019 nan 8.270 nan 0.000 0.472 28 V N 1.884 121.892 119.914 0.156 0.000 2.394 28 V HA 0.461 4.587 4.120 0.010 0.000 0.282 28 V C 0.617 176.682 176.094 -0.048 0.000 1.031 28 V CA -0.404 61.947 62.300 0.085 0.000 0.881 28 V CB 1.749 33.563 31.823 -0.013 0.000 0.982 28 V HN 0.144 nan 8.190 nan 0.000 0.451 29 I N 4.540 125.063 120.570 -0.079 0.000 2.603 29 I HA 0.529 4.705 4.170 0.010 0.000 0.300 29 I C -1.014 174.987 176.117 -0.194 0.000 1.017 29 I CA -0.479 60.783 61.300 -0.064 0.000 1.098 29 I CB 2.120 40.140 38.000 0.034 0.000 1.279 29 I HN 0.389 nan 8.210 nan 0.000 0.437 30 F N 5.253 125.281 119.950 0.130 0.000 2.469 30 F HA 0.520 5.053 4.527 0.010 0.000 0.332 30 F C -0.257 175.584 175.800 0.069 0.000 1.103 30 F CA -0.592 57.480 58.000 0.120 0.000 0.979 30 F CB 1.628 40.664 39.000 0.059 0.000 1.137 30 F HN 0.182 nan 8.300 nan 0.000 0.463 31 L N 3.447 124.844 121.223 0.290 0.000 2.353 31 L HA 0.577 4.923 4.340 0.010 0.000 0.270 31 L C -1.002 175.974 176.870 0.176 0.000 1.003 31 L CA 0.157 55.106 54.840 0.182 0.000 0.862 31 L CB 0.771 42.917 42.059 0.145 0.000 1.221 31 L HN 0.603 nan 8.230 nan 0.000 0.430 32 T N 3.403 118.030 114.554 0.122 0.000 2.848 32 T HA 0.781 5.137 4.350 0.010 0.000 0.285 32 T C 0.039 174.775 174.700 0.061 0.000 0.995 32 T CA 0.264 62.419 62.100 0.092 0.000 0.970 32 T CB 1.738 70.638 68.868 0.054 0.000 0.976 32 T HN 1.022 nan 8.240 nan 0.000 0.441 33 G N 2.525 111.362 108.800 0.061 0.000 2.681 33 G HA2 -0.131 3.835 3.960 0.010 0.000 0.220 33 G HA3 -0.131 3.835 3.960 0.010 0.000 0.220 33 G C -0.476 174.454 174.900 0.050 0.000 1.353 33 G CA -0.739 44.389 45.100 0.047 0.000 0.872 33 G HN 0.789 nan 8.290 nan 0.000 0.557 34 Q N -0.838 118.985 119.800 0.039 0.000 2.286 34 Q HA 0.408 4.754 4.340 0.010 0.000 0.290 34 Q C 0.618 176.644 176.000 0.043 0.000 1.049 34 Q CA 0.257 56.082 55.803 0.036 0.000 0.923 34 Q CB 0.841 29.593 28.738 0.024 0.000 1.183 34 Q HN 0.938 nan 8.270 nan 0.000 0.383 35 V N 5.285 125.228 119.914 0.048 0.000 2.415 35 V HA 0.219 4.345 4.120 0.010 0.000 0.267 35 V C -0.096 176.027 176.094 0.048 0.000 1.042 35 V CA -0.067 62.266 62.300 0.055 0.000 1.000 35 V CB 0.105 31.966 31.823 0.063 0.000 1.015 35 V HN 0.868 nan 8.190 nan 0.000 0.478 36 E N 2.220 122.454 120.200 0.057 0.000 2.446 36 E HA 0.449 4.805 4.350 0.010 0.000 0.276 36 E C 0.124 176.783 176.600 0.098 0.000 0.969 36 E CA -0.847 55.591 56.400 0.064 0.000 0.800 36 E CB 0.613 30.342 29.700 0.047 0.000 1.341 36 E HN 0.144 nan 8.360 nan 0.000 0.460 37 D N -0.116 120.361 120.400 0.127 0.000 2.192 37 D HA -0.224 4.422 4.640 0.010 0.000 0.189 37 D C 1.352 177.743 176.300 0.152 0.000 1.007 37 D CA 2.109 56.199 54.000 0.151 0.000 0.859 37 D CB -0.268 40.659 40.800 0.212 0.000 0.936 37 D HN 0.540 nan 8.370 nan 0.000 0.447 38 H N -0.495 118.583 119.070 0.015 0.000 2.326 38 H HA -0.036 4.526 4.556 0.010 0.000 0.301 38 H C 2.090 177.425 175.328 0.012 0.000 1.081 38 H CA 1.625 57.680 56.048 0.012 0.000 1.334 38 H CB -0.513 29.253 29.762 0.007 0.000 1.385 38 H HN 0.260 nan 8.280 nan 0.000 0.504 39 M N -0.327 119.353 119.600 0.133 0.000 2.279 39 M HA 0.073 4.559 4.480 0.010 0.000 0.264 39 M C 2.272 178.608 176.300 0.059 0.000 1.062 39 M CA 1.862 57.205 55.300 0.071 0.000 1.099 39 M CB -0.356 32.278 32.600 0.057 0.000 1.394 39 M HN 0.126 nan 8.290 nan 0.000 0.426 40 A N 0.818 123.677 122.820 0.065 0.000 1.854 40 A HA -0.112 4.214 4.320 0.010 0.000 0.214 40 A C 2.177 179.785 177.584 0.040 0.000 1.192 40 A CA 1.930 54.002 52.037 0.059 0.000 0.611 40 A CB -1.168 17.870 19.000 0.064 0.000 0.832 40 A HN 0.623 nan 8.150 nan 0.000 0.442 41 N N -0.453 118.255 118.700 0.014 0.000 2.205 41 N HA -0.136 4.610 4.740 0.010 0.000 0.186 41 N C 1.428 176.936 175.510 -0.003 0.000 1.015 41 N CA 1.269 54.309 53.050 -0.016 0.000 0.862 41 N CB -0.328 38.104 38.487 -0.092 0.000 0.986 41 N HN 0.285 nan 8.380 nan 0.000 0.429 42 L N 0.173 121.400 121.223 0.006 0.000 2.217 42 L HA 0.150 4.496 4.340 0.010 0.000 0.211 42 L C 1.737 178.622 176.870 0.027 0.000 1.107 42 L CA 1.122 55.969 54.840 0.011 0.000 0.783 42 L CB -0.356 41.710 42.059 0.012 0.000 0.919 42 L HN 0.255 nan 8.230 nan 0.000 0.442 43 I N -2.219 118.374 120.570 0.039 0.000 2.277 43 I HA -0.198 3.979 4.170 0.010 0.000 0.243 43 I C 2.220 178.371 176.117 0.056 0.000 1.094 43 I CA 0.657 61.988 61.300 0.052 0.000 1.393 43 I CB -0.200 37.836 38.000 0.060 0.000 1.078 43 I HN -0.042 nan 8.210 nan 0.000 0.417 44 V N 1.138 121.084 119.914 0.053 0.000 2.343 44 V HA -0.313 3.813 4.120 0.010 0.000 0.247 44 V C 2.732 178.866 176.094 0.068 0.000 1.051 44 V CA 1.951 64.287 62.300 0.060 0.000 1.036 44 V CB -1.164 30.693 31.823 0.056 0.000 0.654 44 V HN 0.490 nan 8.190 nan 0.000 0.451 45 A N -0.619 122.234 122.820 0.055 0.000 1.883 45 A HA -0.335 3.991 4.320 0.010 0.000 0.217 45 A C 2.199 179.846 177.584 0.105 0.000 1.186 45 A CA 2.262 54.337 52.037 0.063 0.000 0.624 45 A CB -0.568 18.449 19.000 0.028 0.000 0.822 45 A HN 0.617 nan 8.150 nan 0.000 0.444 46 Q N -1.094 118.762 119.800 0.094 0.000 2.084 46 Q HA -0.154 4.192 4.340 0.010 0.000 0.202 46 Q C 2.285 178.387 176.000 0.171 0.000 0.978 46 Q CA 1.808 57.696 55.803 0.142 0.000 0.844 46 Q CB -0.279 28.521 28.738 0.103 0.000 0.898 46 Q HN 0.727 nan 8.270 nan 0.000 0.426 47 M N 0.083 119.745 119.600 0.103 0.000 2.086 47 M HA -0.184 4.302 4.480 0.010 0.000 0.261 47 M C 2.173 178.507 176.300 0.057 0.000 1.067 47 M CA 1.421 56.758 55.300 0.062 0.000 1.116 47 M CB -0.335 32.288 32.600 0.037 0.000 1.348 47 M HN 0.235 nan 8.290 nan 0.000 0.407 48 L N -0.809 120.465 121.223 0.085 0.000 2.083 48 L HA -0.221 4.125 4.340 0.010 0.000 0.209 48 L C 2.517 179.440 176.870 0.088 0.000 1.083 48 L CA 1.131 56.016 54.840 0.076 0.000 0.752 48 L CB -0.696 41.424 42.059 0.102 0.000 0.899 48 L HN 0.224 nan 8.230 nan 0.000 0.433 49 F N 0.841 120.795 119.950 0.007 0.000 2.075 49 F HA -0.231 4.302 4.527 0.010 0.000 0.297 49 F C 2.190 177.989 175.800 -0.002 0.000 1.113 49 F CA 1.604 59.608 58.000 0.006 0.000 1.218 49 F CB -0.343 38.665 39.000 0.015 0.000 0.984 49 F HN -0.147 nan 8.300 nan 0.000 0.472 50 L N 0.272 121.395 121.223 -0.168 0.000 2.012 50 L HA -0.233 4.113 4.340 0.010 0.000 0.210 50 L C 2.592 179.310 176.870 -0.255 0.000 1.073 50 L CA 2.013 56.687 54.840 -0.276 0.000 0.748 50 L CB -1.024 40.999 42.059 -0.060 0.000 0.891 50 L HN 0.299 nan 8.230 nan 0.000 0.431 51 E N 0.540 120.642 120.200 -0.163 0.000 2.097 51 E HA -0.288 4.068 4.350 0.010 0.000 0.196 51 E C 2.171 178.670 176.600 -0.169 0.000 1.000 51 E CA 1.417 57.725 56.400 -0.153 0.000 0.804 51 E CB -0.000 29.621 29.700 -0.130 0.000 0.740 51 E HN 0.475 nan 8.360 nan 0.000 0.454 52 A N 1.230 123.938 122.820 -0.186 0.000 1.902 52 A HA -0.190 4.136 4.320 0.010 0.000 0.217 52 A C 2.024 179.477 177.584 -0.218 0.000 1.181 52 A CA 1.477 53.413 52.037 -0.168 0.000 0.623 52 A CB -0.416 18.510 19.000 -0.123 0.000 0.818 52 A HN 0.254 nan 8.150 nan 0.000 0.443 53 E N -0.483 119.498 120.200 -0.365 0.000 2.077 53 E HA -0.126 4.230 4.350 0.010 0.000 0.193 53 E C 0.062 176.548 176.600 -0.189 0.000 0.989 53 E CA 1.121 57.328 56.400 -0.321 0.000 0.800 53 E CB -0.158 29.257 29.700 -0.475 0.000 0.746 53 E HN 0.599 nan 8.360 nan 0.000 0.452 54 N N -0.900 117.693 118.700 -0.178 0.000 2.752 54 N HA 0.062 4.808 4.740 0.010 0.000 0.268 54 N C -2.598 172.839 175.510 -0.121 0.000 1.190 54 N CA -1.063 51.914 53.050 -0.122 0.000 0.897 54 N CB 1.597 40.026 38.487 -0.096 0.000 1.515 54 N HN -0.287 nan 8.380 nan 0.000 0.567 55 P HA 0.080 nan 4.420 nan 0.000 0.245 55 P C -0.003 177.234 177.300 -0.104 0.000 1.212 55 P CA 0.674 63.704 63.100 -0.116 0.000 0.774 55 P CB 0.607 32.240 31.700 -0.112 0.000 0.999 56 E N 0.017 120.165 120.200 -0.088 0.000 2.290 56 E HA 0.107 4.463 4.350 0.010 0.000 0.197 56 E C 0.738 177.295 176.600 -0.073 0.000 0.948 56 E CA 0.400 56.756 56.400 -0.074 0.000 0.895 56 E CB 0.303 29.970 29.700 -0.056 0.000 0.865 56 E HN 0.377 nan 8.360 nan 0.000 0.486 57 K N 1.314 121.669 120.400 -0.076 0.000 2.117 57 K HA 0.171 4.497 4.320 0.010 0.000 0.240 57 K C -0.136 176.388 176.600 -0.126 0.000 1.031 57 K CA -0.446 55.796 56.287 -0.074 0.000 0.909 57 K CB 0.548 33.020 32.500 -0.047 0.000 1.097 57 K HN -0.119 nan 8.250 nan 0.000 0.492 58 D N 1.145 121.440 120.400 -0.175 0.000 2.175 58 D HA 0.262 4.908 4.640 0.010 0.000 0.248 58 D C -0.004 175.978 176.300 -0.531 0.000 1.047 58 D CA -0.251 53.542 54.000 -0.344 0.000 0.883 58 D CB 1.138 41.689 40.800 -0.414 0.000 1.180 58 D HN 0.255 nan 8.370 nan 0.000 0.438 59 I N 1.487 121.783 120.570 -0.456 0.000 2.499 59 I HA 0.160 4.336 4.170 0.010 0.000 0.296 59 I C -0.596 175.197 176.117 -0.540 0.000 0.992 59 I CA -0.630 60.446 61.300 -0.374 0.000 1.297 59 I CB 0.597 38.494 38.000 -0.172 0.000 1.410 59 I HN 0.165 nan 8.210 nan 0.000 0.507 60 Y N 5.725 126.025 120.300 -0.000 0.000 2.338 60 Y HA 0.435 4.991 4.550 0.009 0.000 0.328 60 Y C -0.504 175.388 175.900 -0.013 0.000 0.965 60 Y CA -0.794 57.301 58.100 -0.009 0.000 1.208 60 Y CB 1.415 39.899 38.460 0.040 0.000 1.132 60 Y HN 0.308 nan 8.280 nan 0.000 0.469 61 L N 5.004 126.265 121.223 0.063 0.000 2.276 61 L HA 0.486 4.832 4.340 0.010 0.000 0.286 61 L C -1.576 175.302 176.870 0.014 0.000 1.024 61 L CA -0.941 53.928 54.840 0.049 0.000 0.826 61 L CB -0.008 42.064 42.059 0.022 0.000 1.211 61 L HN 0.414 nan 8.230 nan 0.000 0.422 62 Y N 5.895 126.186 120.300 -0.016 0.000 2.383 62 Y HA 0.423 4.979 4.550 0.011 0.000 0.344 62 Y C 0.217 176.208 175.900 0.152 0.000 0.986 62 Y CA -0.157 57.996 58.100 0.089 0.000 1.175 62 Y CB 0.651 39.202 38.460 0.152 0.000 1.152 62 Y HN 0.416 nan 8.280 nan 0.000 0.511 63 I N 4.058 124.753 120.570 0.208 0.000 2.321 63 I HA 0.226 4.402 4.170 0.010 0.000 0.291 63 I C -0.121 176.105 176.117 0.182 0.000 0.998 63 I CA -0.459 60.946 61.300 0.174 0.000 1.227 63 I CB 1.023 39.090 38.000 0.111 0.000 1.368 63 I HN 0.554 nan 8.210 nan 0.000 0.466 64 N N 4.597 123.404 118.700 0.177 0.000 2.716 64 N HA 0.183 4.930 4.740 0.010 0.000 0.245 64 N C -1.485 174.094 175.510 0.117 0.000 1.495 64 N CA -0.159 52.978 53.050 0.146 0.000 0.759 64 N CB 1.095 39.675 38.487 0.154 0.000 1.261 64 N HN 0.550 nan 8.380 nan 0.000 0.515 65 S N 1.444 117.209 115.700 0.110 0.000 2.541 65 S HA 0.636 5.112 4.470 0.010 0.000 0.280 65 S C -2.248 172.409 174.600 0.094 0.000 1.112 65 S CA -1.340 56.917 58.200 0.094 0.000 0.925 65 S CB 1.738 64.995 63.200 0.095 0.000 1.067 65 S HN 0.235 nan 8.310 nan 0.000 0.479 66 P HA 0.289 nan 4.420 nan 0.000 0.241 66 P C 0.873 178.211 177.300 0.064 0.000 1.191 66 P CA 1.004 64.154 63.100 0.084 0.000 0.771 66 P CB -0.085 31.657 31.700 0.069 0.000 0.929 67 G N -1.541 107.294 108.800 0.059 0.000 2.255 67 G HA2 0.355 4.321 3.960 0.010 0.000 0.216 67 G HA3 0.355 4.321 3.960 0.010 0.000 0.216 67 G C -0.296 174.626 174.900 0.035 0.000 1.307 67 G CA -0.020 45.106 45.100 0.043 0.000 1.162 67 G HN 0.543 nan 8.290 nan 0.000 0.494 68 G N -2.460 106.349 108.800 0.015 0.000 2.291 68 G HA2 0.481 4.447 3.960 0.010 0.000 0.249 68 G HA3 0.481 4.447 3.960 0.010 0.000 0.249 68 G C -0.749 174.152 174.900 0.000 0.000 1.340 68 G CA 0.570 45.678 45.100 0.013 0.000 1.017 68 G HN 1.789 nan 8.290 nan 0.000 0.470 69 V N 2.132 122.052 119.914 0.009 0.000 2.508 69 V HA 0.225 4.351 4.120 0.010 0.000 0.281 69 V C 1.978 178.069 176.094 -0.005 0.000 1.041 69 V CA 0.139 62.440 62.300 0.002 0.000 1.016 69 V CB 0.856 32.689 31.823 0.016 0.000 0.984 69 V HN 0.618 nan 8.190 nan 0.000 0.478 70 I N 3.306 123.857 120.570 -0.033 0.000 2.127 70 I HA -0.248 3.928 4.170 0.010 0.000 0.241 70 I C 2.627 178.723 176.117 -0.034 0.000 1.075 70 I CA 2.103 63.363 61.300 -0.066 0.000 1.334 70 I CB -0.365 37.572 38.000 -0.104 0.000 1.040 70 I HN 0.864 nan 8.210 nan 0.000 0.405 71 T N 0.322 114.867 114.554 -0.016 0.000 2.699 71 T HA -0.232 4.124 4.350 0.010 0.000 0.268 71 T C 1.883 176.599 174.700 0.027 0.000 1.036 71 T CA 1.816 63.918 62.100 0.004 0.000 1.147 71 T CB -0.139 68.734 68.868 0.009 0.000 0.862 71 T HN 0.465 nan 8.240 nan 0.000 0.446 72 A N 0.720 123.561 122.820 0.034 0.000 1.845 72 A HA 0.164 4.490 4.320 0.010 0.000 0.215 72 A C 2.692 180.318 177.584 0.070 0.000 1.195 72 A CA 1.998 54.066 52.037 0.052 0.000 0.616 72 A CB -1.545 17.489 19.000 0.056 0.000 0.832 72 A HN 0.599 nan 8.150 nan 0.000 0.443 73 G N -1.270 107.574 108.800 0.073 0.000 2.462 73 G HA2 -0.187 3.779 3.960 0.010 0.000 0.220 73 G HA3 -0.187 3.779 3.960 0.010 0.000 0.220 73 G C 1.420 176.423 174.900 0.171 0.000 1.121 73 G CA 1.304 46.476 45.100 0.119 0.000 0.758 73 G HN 0.319 nan 8.290 nan 0.000 0.559 74 M N 1.915 121.590 119.600 0.125 0.000 2.229 74 M HA -0.038 4.448 4.480 0.010 0.000 0.264 74 M C 2.928 179.346 176.300 0.197 0.000 1.063 74 M CA 1.402 56.802 55.300 0.167 0.000 1.114 74 M CB -0.967 31.673 32.600 0.065 0.000 1.387 74 M HN 0.427 nan 8.290 nan 0.000 0.420 75 S N 0.433 116.211 115.700 0.130 0.000 2.383 75 S HA -0.127 4.349 4.470 0.010 0.000 0.229 75 S C 1.959 176.635 174.600 0.127 0.000 1.030 75 S CA 1.175 59.441 58.200 0.109 0.000 1.002 75 S CB -0.887 62.356 63.200 0.070 0.000 0.829 75 S HN 0.481 nan 8.310 nan 0.000 0.467 76 I N 0.182 120.836 120.570 0.141 0.000 2.202 76 I HA -0.080 4.096 4.170 0.010 0.000 0.242 76 I C 2.518 178.720 176.117 0.141 0.000 1.091 76 I CA 1.613 62.988 61.300 0.125 0.000 1.368 76 I CB -0.594 37.478 38.000 0.120 0.000 1.058 76 I HN 0.277 nan 8.210 nan 0.000 0.410 77 Y N 2.064 122.412 120.300 0.080 0.000 2.070 77 Y HA -0.354 4.202 4.550 0.009 0.000 0.280 77 Y C 2.240 178.181 175.900 0.069 0.000 1.148 77 Y CA 2.014 60.151 58.100 0.061 0.000 1.125 77 Y CB -0.326 38.222 38.460 0.147 0.000 0.975 77 Y HN 0.150 nan 8.280 nan 0.000 0.492 78 D N -0.845 119.700 120.400 0.242 0.000 2.218 78 D HA -0.137 4.509 4.640 0.010 0.000 0.204 78 D C 2.046 178.400 176.300 0.089 0.000 0.976 78 D CA 1.706 55.791 54.000 0.142 0.000 0.853 78 D CB -0.232 40.673 40.800 0.176 0.000 0.939 78 D HN 0.455 nan 8.370 nan 0.000 0.481 79 T N 0.260 114.868 114.554 0.090 0.000 2.812 79 T HA -0.053 4.303 4.350 0.010 0.000 0.264 79 T C 2.140 176.866 174.700 0.042 0.000 1.042 79 T CA 0.669 62.840 62.100 0.120 0.000 1.140 79 T CB -0.042 68.885 68.868 0.098 0.000 0.870 79 T HN 0.141 nan 8.240 nan 0.000 0.445 80 M N 0.953 120.521 119.600 -0.053 0.000 2.108 80 M HA -0.131 4.355 4.480 0.010 0.000 0.261 80 M C 2.565 178.780 176.300 -0.141 0.000 1.066 80 M CA 1.341 56.568 55.300 -0.122 0.000 1.107 80 M CB -0.301 32.182 32.600 -0.194 0.000 1.356 80 M HN 0.104 nan 8.290 nan 0.000 0.406 81 Q N -0.549 119.147 119.800 -0.173 0.000 2.062 81 Q HA -0.073 4.273 4.340 0.010 0.000 0.196 81 Q C 1.994 177.997 176.000 0.005 0.000 0.967 81 Q CA 1.404 57.135 55.803 -0.120 0.000 0.832 81 Q CB -0.892 27.753 28.738 -0.156 0.000 0.899 81 Q HN 0.504 nan 8.270 nan 0.000 0.442 82 F N 2.695 122.594 119.950 -0.084 0.000 2.134 82 F HA -0.029 4.503 4.527 0.010 0.000 0.299 82 F C 1.225 176.997 175.800 -0.048 0.000 1.097 82 F CA 0.124 58.096 58.000 -0.048 0.000 1.264 82 F CB -0.243 38.741 39.000 -0.027 0.000 1.001 82 F HN 0.023 nan 8.300 nan 0.000 0.479 83 I N -0.050 120.341 120.570 -0.299 0.000 2.754 83 I HA 0.061 4.237 4.170 0.010 0.000 0.285 83 I C 1.488 177.431 176.117 -0.291 0.000 1.166 83 I CA -0.340 60.719 61.300 -0.401 0.000 1.417 83 I CB 0.864 38.740 38.000 -0.205 0.000 1.382 83 I HN 0.102 nan 8.210 nan 0.000 0.588 84 K N 4.100 124.329 120.400 -0.284 0.000 2.097 84 K HA 0.134 4.460 4.320 0.010 0.000 0.205 84 K C -1.512 174.997 176.600 -0.151 0.000 1.050 84 K CA 0.244 56.413 56.287 -0.198 0.000 0.938 84 K CB -0.990 31.404 32.500 -0.177 0.000 0.718 84 K HN 0.586 nan 8.250 nan 0.000 0.442 85 P HA -0.049 nan 4.420 nan 0.000 0.265 85 P C -1.254 175.964 177.300 -0.137 0.000 1.187 85 P CA 0.321 63.338 63.100 -0.140 0.000 0.766 85 P CB 0.412 32.025 31.700 -0.146 0.000 0.820 86 D N 1.615 121.936 120.400 -0.132 0.000 2.383 86 D HA 0.103 4.749 4.640 0.010 0.000 0.252 86 D C -0.063 176.139 176.300 -0.163 0.000 1.166 86 D CA 0.173 54.096 54.000 -0.128 0.000 0.879 86 D CB 0.387 41.124 40.800 -0.105 0.000 1.164 86 D HN -0.041 nan 8.370 nan 0.000 0.462 87 V N 2.072 121.899 119.914 -0.145 0.000 2.465 87 V HA 0.251 4.377 4.120 0.010 0.000 0.279 87 V C 0.508 176.528 176.094 -0.123 0.000 1.045 87 V CA -0.387 61.823 62.300 -0.150 0.000 0.938 87 V CB 1.618 33.370 31.823 -0.118 0.000 0.986 87 V HN 0.476 nan 8.190 nan 0.000 0.467 88 S N 3.499 119.128 115.700 -0.117 0.000 2.437 88 S HA 0.575 5.051 4.470 0.010 0.000 0.305 88 S C -0.017 174.603 174.600 0.033 0.000 1.109 88 S CA -0.585 57.617 58.200 0.003 0.000 1.099 88 S CB 0.921 64.211 63.200 0.149 0.000 1.004 88 S HN 0.930 nan 8.310 nan 0.000 0.475 89 T N 3.401 117.961 114.554 0.010 0.000 2.756 89 T HA 0.607 4.963 4.350 0.010 0.000 0.290 89 T C -0.393 174.318 174.700 0.018 0.000 0.985 89 T CA -0.641 61.452 62.100 -0.013 0.000 0.955 89 T CB 0.190 69.035 68.868 -0.038 0.000 0.930 89 T HN 0.356 nan 8.240 nan 0.000 0.451 90 I N 3.025 123.523 120.570 -0.120 0.000 2.336 90 I HA 0.323 4.499 4.170 0.010 0.000 0.292 90 I C 0.470 176.537 176.117 -0.083 0.000 0.991 90 I CA -0.738 60.464 61.300 -0.163 0.000 1.227 90 I CB 1.233 38.825 38.000 -0.680 0.000 1.366 90 I HN 0.848 nan 8.210 nan 0.000 0.466 91 C N 9.220 128.539 119.300 0.033 0.000 2.265 91 C HA 0.736 5.202 4.460 0.010 0.000 0.332 91 C C 0.187 175.244 174.990 0.112 0.000 1.248 91 C CA -0.776 58.291 59.018 0.082 0.000 1.727 91 C CB -0.883 26.907 27.740 0.084 0.000 2.348 91 C HN 0.822 nan 8.230 nan 0.000 0.519 92 M N 6.787 126.487 119.600 0.168 0.000 2.436 92 M HA 0.677 5.164 4.480 0.010 0.000 0.331 92 M C 0.705 177.085 176.300 0.133 0.000 1.135 92 M CA 0.664 56.066 55.300 0.171 0.000 0.987 92 M CB 1.621 34.378 32.600 0.261 0.000 1.687 92 M HN 1.058 nan 8.290 nan 0.000 0.445 93 G N 2.623 111.479 108.800 0.093 0.000 4.026 93 G HA2 -0.299 3.667 3.960 0.010 0.000 0.309 93 G HA3 -0.299 3.667 3.960 0.010 0.000 0.309 93 G C -0.328 174.608 174.900 0.060 0.000 1.411 93 G CA 0.713 45.852 45.100 0.066 0.000 1.037 93 G HN 1.274 nan 8.290 nan 0.000 0.687 94 Q N -0.277 119.573 119.800 0.083 0.000 2.418 94 Q HA 0.711 5.057 4.340 0.010 0.000 0.282 94 Q C -1.056 175.019 176.000 0.125 0.000 1.044 94 Q CA -0.359 55.505 55.803 0.102 0.000 0.813 94 Q CB 2.098 30.897 28.738 0.101 0.000 1.428 94 Q HN 1.948 nan 8.270 nan 0.000 0.402 95 A N 1.571 124.477 122.820 0.143 0.000 2.943 95 A HA 0.745 5.071 4.320 0.010 0.000 0.327 95 A C -0.900 176.766 177.584 0.138 0.000 1.141 95 A CA -0.109 52.006 52.037 0.130 0.000 0.773 95 A CB 0.594 19.660 19.000 0.110 0.000 1.143 95 A HN 0.800 nan 8.150 nan 0.000 0.463 96 A N 1.404 124.306 122.820 0.137 0.000 2.292 96 A HA 0.806 5.132 4.320 0.010 0.000 0.319 96 A C 0.999 178.620 177.584 0.062 0.000 1.206 96 A CA 0.463 52.562 52.037 0.103 0.000 0.835 96 A CB 0.145 19.227 19.000 0.137 0.000 1.164 96 A HN 1.804 nan 8.150 nan 0.000 0.505 97 S N 0.712 116.432 115.700 0.033 0.000 4.139 97 S HA -0.344 4.132 4.470 0.010 0.000 0.603 97 S C 1.512 176.159 174.600 0.079 0.000 1.897 97 S CA 1.837 60.052 58.200 0.026 0.000 4.241 97 S CB -1.269 61.916 63.200 -0.026 0.000 0.221 97 S HN 1.414 nan 8.310 nan 0.000 0.488 98 M N 2.879 122.511 119.600 0.054 0.000 2.267 98 M HA 0.021 4.507 4.480 0.010 0.000 0.263 98 M C 1.837 178.239 176.300 0.170 0.000 1.063 98 M CA 2.439 57.800 55.300 0.101 0.000 1.090 98 M CB -1.249 31.380 32.600 0.048 0.000 1.392 98 M HN 0.600 nan 8.290 nan 0.000 0.422 99 G N -1.015 107.860 108.800 0.125 0.000 2.434 99 G HA2 -0.092 3.874 3.960 0.010 0.000 0.214 99 G HA3 -0.092 3.874 3.960 0.010 0.000 0.214 99 G C 1.585 176.560 174.900 0.125 0.000 1.202 99 G CA 1.021 46.195 45.100 0.123 0.000 0.788 99 G HN 0.637 nan 8.290 nan 0.000 0.539 100 A N 0.520 123.414 122.820 0.124 0.000 1.903 100 A HA -0.117 4.209 4.320 0.010 0.000 0.219 100 A C 2.220 179.878 177.584 0.124 0.000 1.191 100 A CA 1.971 54.077 52.037 0.115 0.000 0.638 100 A CB -0.744 18.321 19.000 0.108 0.000 0.823 100 A HN 0.463 nan 8.150 nan 0.000 0.451 101 F N 0.289 120.249 119.950 0.017 0.000 2.126 101 F HA -0.152 4.381 4.527 0.009 0.000 0.299 101 F C 1.863 177.665 175.800 0.004 0.000 1.096 101 F CA 1.896 59.895 58.000 -0.002 0.000 1.255 101 F CB -0.224 38.761 39.000 -0.026 0.000 0.997 101 F HN 0.154 nan 8.300 nan 0.000 0.479 102 L N -0.856 120.373 121.223 0.009 0.000 2.131 102 L HA -0.118 4.228 4.340 0.010 0.000 0.206 102 L C 2.323 179.132 176.870 -0.101 0.000 1.087 102 L CA 0.484 55.289 54.840 -0.058 0.000 0.767 102 L CB -0.739 41.371 42.059 0.086 0.000 0.917 102 L HN 0.229 nan 8.230 nan 0.000 0.441 103 L N -0.412 120.787 121.223 -0.040 0.000 2.012 103 L HA -0.235 4.111 4.340 0.010 0.000 0.210 103 L C 2.495 179.309 176.870 -0.093 0.000 1.073 103 L CA 2.238 57.055 54.840 -0.038 0.000 0.748 103 L CB -0.783 41.285 42.059 0.015 0.000 0.891 103 L HN 0.158 nan 8.230 nan 0.000 0.431 104 T N -1.372 113.109 114.554 -0.121 0.000 3.035 104 T HA 0.022 4.378 4.350 0.010 0.000 0.268 104 T C 1.517 176.033 174.700 -0.306 0.000 1.109 104 T CA 0.850 62.865 62.100 -0.142 0.000 1.119 104 T CB -0.244 68.581 68.868 -0.072 0.000 0.900 104 T HN 0.507 nan 8.240 nan 0.000 0.503 105 A N 0.256 122.793 122.820 -0.471 0.000 2.251 105 A HA 0.548 4.874 4.320 0.010 0.000 0.209 105 A C 1.332 178.703 177.584 -0.356 0.000 1.187 105 A CA 0.219 51.818 52.037 -0.731 0.000 0.823 105 A CB -0.538 18.125 19.000 -0.561 0.000 0.846 105 A HN 0.540 nan 8.150 nan 0.000 0.486 106 G N -0.704 107.970 108.800 -0.210 0.000 2.636 106 G HA2 0.460 4.427 3.960 0.010 0.000 0.246 106 G HA3 0.460 4.427 3.960 0.010 0.000 0.246 106 G C 0.486 175.328 174.900 -0.095 0.000 1.216 106 G CA 0.034 45.051 45.100 -0.138 0.000 0.854 106 G HN 0.860 nan 8.290 nan 0.000 0.572 107 A N 0.594 123.359 122.820 -0.092 0.000 2.587 107 A HA 0.208 4.534 4.320 0.010 0.000 0.235 107 A C 0.943 178.482 177.584 -0.074 0.000 1.044 107 A CA 0.291 52.284 52.037 -0.074 0.000 0.754 107 A CB 0.068 19.020 19.000 -0.080 0.000 0.968 107 A HN 0.686 nan 8.150 nan 0.000 0.509 108 K N 1.557 121.925 120.400 -0.052 0.000 2.412 108 K HA 0.315 4.641 4.320 0.010 0.000 0.281 108 K C 1.233 177.785 176.600 -0.080 0.000 1.027 108 K CA 1.084 57.336 56.287 -0.058 0.000 0.989 108 K CB -0.023 32.452 32.500 -0.042 0.000 0.935 108 K HN 1.632 nan 8.250 nan 0.000 0.475 109 G N 3.549 112.281 108.800 -0.115 0.000 2.179 109 G HA2 -0.254 3.712 3.960 0.010 0.000 0.260 109 G HA3 -0.254 3.712 3.960 0.010 0.000 0.260 109 G C 0.407 175.187 174.900 -0.199 0.000 0.977 109 G CA 0.568 45.592 45.100 -0.127 0.000 0.641 109 G HN 0.644 nan 8.290 nan 0.000 0.533 110 K N -0.262 119.982 120.400 -0.261 0.000 2.536 110 K HA 0.319 4.645 4.320 0.010 0.000 0.203 110 K C 0.783 177.038 176.600 -0.575 0.000 1.063 110 K CA -0.192 55.914 56.287 -0.300 0.000 1.063 110 K CB 0.580 33.059 32.500 -0.036 0.000 0.843 110 K HN 0.382 nan 8.250 nan 0.000 0.521 111 R N 0.370 120.460 120.500 -0.682 0.000 2.294 111 R HA 0.449 4.795 4.340 0.010 0.000 0.319 111 R C -0.865 175.029 176.300 -0.678 0.000 0.984 111 R CA -0.368 55.439 56.100 -0.488 0.000 0.861 111 R CB 0.688 30.841 30.300 -0.245 0.000 1.104 111 R HN -0.112 nan 8.270 nan 0.000 0.451 112 F N 0.578 120.509 119.950 -0.031 0.000 2.603 112 F HA 0.499 5.032 4.527 0.010 0.000 0.317 112 F C -0.138 175.649 175.800 -0.023 0.000 1.066 112 F CA -0.917 57.067 58.000 -0.027 0.000 0.941 112 F CB 1.613 40.586 39.000 -0.045 0.000 1.291 112 F HN 0.328 nan 8.300 nan 0.000 0.472 113 C N 2.227 121.647 119.300 0.199 0.000 2.417 113 C HA 0.678 5.144 4.460 0.010 0.000 0.324 113 C C -0.007 175.043 174.990 0.100 0.000 1.240 113 C CA -1.036 58.055 59.018 0.122 0.000 1.632 113 C CB 1.115 28.909 27.740 0.090 0.000 2.241 113 C HN 0.591 nan 8.230 nan 0.000 0.499 114 L N 3.925 125.189 121.223 0.069 0.000 2.436 114 L HA 0.236 4.582 4.340 0.010 0.000 0.265 114 L C -1.346 175.541 176.870 0.027 0.000 1.168 114 L CA -1.016 53.845 54.840 0.035 0.000 0.815 114 L CB 0.581 42.666 42.059 0.043 0.000 1.109 114 L HN 0.456 nan 8.230 nan 0.000 0.462 115 P HA -0.135 nan 4.420 nan 0.000 0.216 115 P C 0.371 177.676 177.300 0.008 0.000 1.153 115 P CA 1.345 64.444 63.100 -0.001 0.000 0.858 115 P CB 0.147 31.829 31.700 -0.030 0.000 0.789 116 N N -0.796 117.907 118.700 0.005 0.000 2.295 116 N HA 0.062 4.808 4.740 0.010 0.000 0.221 116 N C -0.149 175.365 175.510 0.007 0.000 1.129 116 N CA 0.218 53.269 53.050 0.002 0.000 0.836 116 N CB 0.035 38.519 38.487 -0.004 0.000 1.040 116 N HN 0.222 nan 8.380 nan 0.000 0.494 117 S N 0.449 116.164 115.700 0.024 0.000 2.585 117 S HA 0.447 4.923 4.470 0.010 0.000 0.277 117 S C 0.230 174.853 174.600 0.038 0.000 1.241 117 S CA -0.770 57.452 58.200 0.036 0.000 1.041 117 S CB 1.948 65.185 63.200 0.062 0.000 0.987 117 S HN 0.094 nan 8.310 nan 0.000 0.512 118 R N 1.312 121.835 120.500 0.039 0.000 2.295 118 R HA 0.558 4.904 4.340 0.010 0.000 0.324 118 R C -1.118 175.296 176.300 0.189 0.000 0.968 118 R CA -0.673 55.474 56.100 0.078 0.000 0.837 118 R CB 1.496 31.748 30.300 -0.079 0.000 1.133 118 R HN 0.483 nan 8.270 nan 0.000 0.450 119 V N 4.437 124.472 119.914 0.201 0.000 2.617 119 V HA 0.527 4.653 4.120 0.010 0.000 0.298 119 V C 0.178 176.397 176.094 0.208 0.000 1.048 119 V CA -0.699 61.709 62.300 0.180 0.000 0.964 119 V CB 1.620 33.508 31.823 0.107 0.000 1.004 119 V HN 0.779 nan 8.190 nan 0.000 0.466 120 M N 5.466 125.118 119.600 0.088 0.000 2.470 120 M HA 0.691 5.177 4.480 0.010 0.000 0.285 120 M C -1.588 174.653 176.300 -0.097 0.000 1.213 120 M CA -0.539 54.674 55.300 -0.146 0.000 0.901 120 M CB 2.290 34.537 32.600 -0.587 0.000 1.718 120 M HN 0.713 nan 8.290 nan 0.000 0.469 121 I N -0.782 119.714 120.570 -0.123 0.000 3.217 121 I HA 0.706 4.882 4.170 0.010 0.000 0.308 121 I C -0.446 175.684 176.117 0.021 0.000 1.091 121 I CA -0.815 60.465 61.300 -0.034 0.000 1.013 121 I CB 1.750 39.737 38.000 -0.021 0.000 1.250 121 I HN 1.038 nan 8.210 nan 0.000 0.496 122 H N 0.247 119.266 119.070 -0.084 0.000 4.365 122 H HA -0.086 4.477 4.556 0.011 0.000 0.530 122 H C -1.695 173.589 175.328 -0.073 0.000 1.566 122 H CA -0.300 55.698 56.048 -0.083 0.000 1.803 122 H CB 0.173 29.869 29.762 -0.110 0.000 3.065 122 H HN 0.867 nan 8.280 nan 0.000 0.516 135 I N 0.759 121.343 120.570 0.023 0.000 2.296 135 I HA -0.116 4.060 4.170 0.010 0.000 0.242 135 I C 2.301 178.449 176.117 0.053 0.000 1.087 135 I CA 0.733 62.054 61.300 0.035 0.000 1.393 135 I CB -0.068 37.943 38.000 0.018 0.000 1.093 135 I HN 0.337 nan 8.210 nan 0.000 0.421 136 E N 1.233 121.454 120.200 0.034 0.000 2.033 136 E HA -0.239 4.117 4.350 0.010 0.000 0.199 136 E C 2.285 178.905 176.600 0.032 0.000 1.011 136 E CA 1.531 57.948 56.400 0.027 0.000 0.815 136 E CB -0.157 29.552 29.700 0.016 0.000 0.755 136 E HN 0.456 nan 8.360 nan 0.000 0.451 137 I N 0.438 121.032 120.570 0.040 0.000 2.454 137 I HA -0.245 3.931 4.170 0.010 0.000 0.254 137 I C 2.513 178.655 176.117 0.042 0.000 1.156 137 I CA 0.938 62.258 61.300 0.034 0.000 1.433 137 I CB -0.266 37.756 38.000 0.036 0.000 1.082 137 I HN 0.239 nan 8.210 nan 0.000 0.432 138 H N -0.489 118.576 119.070 -0.009 0.000 2.451 138 H HA -0.052 4.510 4.556 0.010 0.000 0.294 138 H C 2.402 177.723 175.328 -0.013 0.000 1.028 138 H CA 1.148 57.189 56.048 -0.011 0.000 1.349 138 H CB 0.278 30.034 29.762 -0.011 0.000 1.444 138 H HN 0.304 nan 8.280 nan 0.000 0.538 139 C N 0.919 120.266 119.300 0.079 0.000 2.413 139 C HA -0.116 4.350 4.460 0.010 0.000 0.276 139 C C 2.929 177.899 174.990 -0.033 0.000 1.248 139 C CA 0.888 59.922 59.018 0.027 0.000 1.742 139 C CB -0.795 26.965 27.740 0.032 0.000 2.017 139 C HN 0.574 nan 8.230 nan 0.000 0.481 140 R N 0.446 120.926 120.500 -0.033 0.000 2.119 140 R HA -0.215 4.131 4.340 0.010 0.000 0.246 140 R C 2.100 178.349 176.300 -0.085 0.000 1.146 140 R CA 2.132 58.204 56.100 -0.047 0.000 0.962 140 R CB -0.338 29.942 30.300 -0.034 0.000 0.863 140 R HN 0.538 nan 8.270 nan 0.000 0.442 141 E N 0.981 121.091 120.200 -0.150 0.000 2.112 141 E HA -0.108 4.248 4.350 0.010 0.000 0.190 141 E C 1.801 178.286 176.600 -0.192 0.000 0.979 141 E CA 1.017 57.300 56.400 -0.195 0.000 0.814 141 E CB -0.140 29.379 29.700 -0.302 0.000 0.762 141 E HN 0.491 nan 8.360 nan 0.000 0.460 142 I N -1.348 119.098 120.570 -0.207 0.000 2.315 142 I HA -0.182 3.994 4.170 0.010 0.000 0.248 142 I C 1.489 177.556 176.117 -0.084 0.000 1.117 142 I CA 0.965 62.186 61.300 -0.131 0.000 1.404 142 I CB -0.201 37.755 38.000 -0.072 0.000 1.071 142 I HN 0.025 nan 8.210 nan 0.000 0.419 143 L N 1.487 122.669 121.223 -0.068 0.000 2.046 143 L HA -0.120 4.226 4.340 0.010 0.000 0.208 143 L C 2.622 179.462 176.870 -0.051 0.000 1.077 143 L CA 1.751 56.562 54.840 -0.048 0.000 0.747 143 L CB -1.025 41.013 42.059 -0.035 0.000 0.896 143 L HN 0.248 nan 8.230 nan 0.000 0.432 144 K N -0.886 119.478 120.400 -0.061 0.000 2.026 144 K HA -0.120 4.206 4.320 0.010 0.000 0.208 144 K C 2.049 178.611 176.600 -0.063 0.000 1.048 144 K CA 1.423 57.677 56.287 -0.055 0.000 0.929 144 K CB -0.540 31.925 32.500 -0.058 0.000 0.713 144 K HN 0.151 nan 8.250 nan 0.000 0.439 145 V N 1.986 121.852 119.914 -0.081 0.000 2.295 145 V HA -0.270 3.856 4.120 0.010 0.000 0.246 145 V C 2.437 178.472 176.094 -0.099 0.000 1.049 145 V CA 1.751 63.994 62.300 -0.095 0.000 1.024 145 V CB -0.435 31.324 31.823 -0.107 0.000 0.648 145 V HN 0.334 nan 8.190 nan 0.000 0.447 146 K N 0.105 120.455 120.400 -0.083 0.000 2.009 146 K HA -0.167 4.159 4.320 0.010 0.000 0.210 146 K C 2.225 178.790 176.600 -0.058 0.000 1.049 146 K CA 1.699 57.942 56.287 -0.073 0.000 0.929 146 K CB -0.756 31.715 32.500 -0.047 0.000 0.714 146 K HN 0.502 nan 8.250 nan 0.000 0.440 147 G N 0.909 109.683 108.800 -0.043 0.000 2.469 147 G HA2 -0.314 3.652 3.960 0.010 0.000 0.220 147 G HA3 -0.314 3.652 3.960 0.010 0.000 0.220 147 G C 1.578 176.462 174.900 -0.027 0.000 1.136 147 G CA 1.093 46.176 45.100 -0.028 0.000 0.759 147 G HN 0.227 nan 8.290 nan 0.000 0.562 148 R N -0.024 120.449 120.500 -0.044 0.000 2.092 148 R HA 0.118 4.464 4.340 0.010 0.000 0.231 148 R C 2.609 178.879 176.300 -0.049 0.000 1.119 148 R CA 1.054 57.130 56.100 -0.040 0.000 0.970 148 R CB -0.446 29.822 30.300 -0.053 0.000 0.864 148 R HN 0.301 nan 8.270 nan 0.000 0.440 149 M N 0.529 120.064 119.600 -0.108 0.000 2.067 149 M HA -0.128 4.358 4.480 0.010 0.000 0.260 149 M C 1.609 177.908 176.300 -0.001 0.000 1.069 149 M CA 1.600 56.797 55.300 -0.172 0.000 1.117 149 M CB -1.071 31.356 32.600 -0.289 0.000 1.334 149 M HN 0.134 nan 8.290 nan 0.000 0.407 150 N N 0.747 119.447 118.700 0.001 0.000 2.094 150 N HA -0.175 4.571 4.740 0.010 0.000 0.191 150 N C 1.636 177.187 175.510 0.068 0.000 1.023 150 N CA 1.429 54.507 53.050 0.047 0.000 0.857 150 N CB -0.457 38.045 38.487 0.024 0.000 1.013 150 N HN 0.476 nan 8.380 nan 0.000 0.426 151 E N 0.549 120.778 120.200 0.048 0.000 2.058 151 E HA -0.096 4.260 4.350 0.010 0.000 0.194 151 E C 2.129 178.781 176.600 0.086 0.000 0.997 151 E CA 0.775 57.205 56.400 0.050 0.000 0.801 151 E CB -0.134 29.584 29.700 0.030 0.000 0.746 151 E HN 0.272 nan 8.360 nan 0.000 0.450 152 L N 0.070 121.373 121.223 0.134 0.000 2.056 152 L HA -0.158 4.188 4.340 0.010 0.000 0.207 152 L C 2.628 179.682 176.870 0.306 0.000 1.078 152 L CA 0.970 55.946 54.840 0.226 0.000 0.749 152 L CB -0.222 41.994 42.059 0.262 0.000 0.901 152 L HN 0.238 nan 8.230 nan 0.000 0.433 153 M N -0.451 119.335 119.600 0.310 0.000 2.175 153 M HA -0.133 4.353 4.480 0.010 0.000 0.264 153 M C 2.293 178.697 176.300 0.174 0.000 1.063 153 M CA 1.747 57.215 55.300 0.281 0.000 1.119 153 M CB -0.062 32.724 32.600 0.311 0.000 1.377 153 M HN 0.204 nan 8.290 nan 0.000 0.415 154 A N 0.348 123.237 122.820 0.116 0.000 1.877 154 A HA -0.159 4.167 4.320 0.010 0.000 0.216 154 A C 2.001 179.599 177.584 0.023 0.000 1.186 154 A CA 1.574 53.639 52.037 0.047 0.000 0.620 154 A CB -1.063 17.954 19.000 0.028 0.000 0.822 154 A HN 0.552 nan 8.150 nan 0.000 0.443 155 L N -0.936 120.302 121.223 0.025 0.000 2.131 155 L HA -0.162 4.184 4.340 0.010 0.000 0.210 155 L C 2.270 179.074 176.870 -0.110 0.000 1.092 155 L CA 1.918 56.726 54.840 -0.053 0.000 0.759 155 L CB -0.609 41.402 42.059 -0.080 0.000 0.903 155 L HN 0.513 nan 8.230 nan 0.000 0.435 156 H N -1.777 117.295 119.070 0.005 0.000 2.431 156 H HA 0.067 4.629 4.556 0.009 0.000 0.295 156 H C 1.891 177.197 175.328 -0.037 0.000 1.038 156 H CA 1.707 57.745 56.048 -0.017 0.000 1.360 156 H CB 0.002 29.749 29.762 -0.025 0.000 1.433 156 H HN 0.455 nan 8.280 nan 0.000 0.536 157 T N -3.052 111.548 114.554 0.077 0.000 3.081 157 T HA 0.186 4.542 4.350 0.010 0.000 0.255 157 T C 1.754 176.404 174.700 -0.084 0.000 1.113 157 T CA 0.788 62.879 62.100 -0.015 0.000 1.082 157 T CB 0.190 69.024 68.868 -0.057 0.000 0.939 157 T HN 0.453 nan 8.240 nan 0.000 0.506 158 G N 1.026 109.786 108.800 -0.066 0.000 2.179 158 G HA2 -0.241 3.725 3.960 0.010 0.000 0.260 158 G HA3 -0.241 3.725 3.960 0.010 0.000 0.260 158 G C 0.080 174.917 174.900 -0.104 0.000 0.977 158 G CA 0.042 45.094 45.100 -0.080 0.000 0.641 158 G HN 0.608 nan 8.290 nan 0.000 0.533 159 Q N 0.811 120.527 119.800 -0.140 0.000 2.396 159 Q HA 0.503 4.849 4.340 0.010 0.000 0.221 159 Q C 1.115 177.071 176.000 -0.073 0.000 1.025 159 Q CA 0.478 56.192 55.803 -0.150 0.000 0.946 159 Q CB 1.025 29.626 28.738 -0.228 0.000 1.224 159 Q HN 0.805 nan 8.270 nan 0.000 0.539 160 S N -0.068 115.600 115.700 -0.053 0.000 2.593 160 S HA 0.067 4.543 4.470 0.010 0.000 0.269 160 S C 1.074 175.669 174.600 -0.008 0.000 1.334 160 S CA -0.680 57.505 58.200 -0.025 0.000 1.015 160 S CB 0.578 63.767 63.200 -0.018 0.000 0.912 160 S HN 0.561 nan 8.310 nan 0.000 0.541 161 L N 1.157 122.381 121.223 0.001 0.000 2.079 161 L HA -0.038 4.308 4.340 0.010 0.000 0.210 161 L C 2.212 179.091 176.870 0.016 0.000 1.081 161 L CA 1.936 56.783 54.840 0.013 0.000 0.752 161 L CB -1.418 40.647 42.059 0.009 0.000 0.896 161 L HN 0.855 nan 8.230 nan 0.000 0.433 162 E N -1.022 119.185 120.200 0.010 0.000 2.047 162 E HA -0.251 4.105 4.350 0.010 0.000 0.191 162 E C 2.156 178.769 176.600 0.023 0.000 0.987 162 E CA 1.261 57.668 56.400 0.012 0.000 0.799 162 E CB -0.259 29.445 29.700 0.007 0.000 0.752 162 E HN 0.499 nan 8.360 nan 0.000 0.449 163 Q N 0.320 120.134 119.800 0.024 0.000 2.084 163 Q HA -0.110 4.236 4.340 0.010 0.000 0.202 163 Q C 1.856 177.909 176.000 0.088 0.000 0.978 163 Q CA 1.236 57.067 55.803 0.047 0.000 0.844 163 Q CB -0.121 28.632 28.738 0.026 0.000 0.898 163 Q HN 0.233 nan 8.270 nan 0.000 0.426 164 I N 0.609 121.229 120.570 0.083 0.000 2.226 164 I HA -0.223 3.953 4.170 0.010 0.000 0.245 164 I C 1.972 178.138 176.117 0.081 0.000 1.100 164 I CA 1.502 62.875 61.300 0.122 0.000 1.374 164 I CB -1.026 37.036 38.000 0.102 0.000 1.057 164 I HN 0.395 nan 8.210 nan 0.000 0.413 165 E N 0.373 120.602 120.200 0.048 0.000 2.058 165 E HA -0.249 4.107 4.350 0.010 0.000 0.194 165 E C 2.352 178.960 176.600 0.012 0.000 0.997 165 E CA 1.151 57.566 56.400 0.025 0.000 0.801 165 E CB -0.163 29.546 29.700 0.015 0.000 0.746 165 E HN 0.343 nan 8.360 nan 0.000 0.450 166 R N 0.820 121.330 120.500 0.018 0.000 2.073 166 R HA -0.168 4.178 4.340 0.010 0.000 0.234 166 R C 1.462 177.756 176.300 -0.011 0.000 1.134 166 R CA 1.888 57.989 56.100 0.002 0.000 0.952 166 R CB -0.001 30.307 30.300 0.013 0.000 0.850 166 R HN 0.119 nan 8.270 nan 0.000 0.433 167 D N -0.508 119.905 120.400 0.022 0.000 2.224 167 D HA -0.085 4.561 4.640 0.010 0.000 0.205 167 D C 1.724 177.996 176.300 -0.048 0.000 0.965 167 D CA 1.707 55.702 54.000 -0.008 0.000 0.852 167 D CB -0.057 40.775 40.800 0.052 0.000 0.947 167 D HN 0.453 nan 8.370 nan 0.000 0.494 168 T N -1.528 113.019 114.554 -0.011 0.000 3.023 168 T HA 0.023 4.379 4.350 0.010 0.000 0.266 168 T C 1.706 176.356 174.700 -0.084 0.000 1.093 168 T CA 0.482 62.576 62.100 -0.009 0.000 1.129 168 T CB 0.067 68.960 68.868 0.040 0.000 0.899 168 T HN 0.146 nan 8.240 nan 0.000 0.491 169 E N 0.953 121.072 120.200 -0.135 0.000 2.112 169 E HA 0.059 4.415 4.350 0.010 0.000 0.190 169 E C 1.142 177.495 176.600 -0.411 0.000 0.979 169 E CA 0.032 56.270 56.400 -0.270 0.000 0.814 169 E CB 0.079 29.694 29.700 -0.143 0.000 0.762 169 E HN 0.332 nan 8.360 nan 0.000 0.460 170 R N 2.287 122.641 120.500 -0.243 0.000 2.446 170 R HA -0.061 4.285 4.340 0.010 0.000 0.325 170 R C -0.699 175.447 176.300 -0.256 0.000 0.997 170 R CA 0.173 56.147 56.100 -0.211 0.000 1.010 170 R CB 0.141 30.365 30.300 -0.127 0.000 0.946 170 R HN -0.156 nan 8.270 nan 0.000 0.422 171 D N 4.331 124.575 120.400 -0.261 0.000 2.551 171 D HA 0.021 4.667 4.640 0.010 0.000 0.223 171 D C -0.405 175.806 176.300 -0.148 0.000 1.144 171 D CA -0.044 53.859 54.000 -0.161 0.000 1.025 171 D CB 0.128 40.898 40.800 -0.050 0.000 1.085 171 D HN 0.490 nan 8.370 nan 0.000 0.506 172 R N 0.805 121.182 120.500 -0.206 0.000 2.888 172 R HA 0.579 4.925 4.340 0.010 0.000 0.266 172 R C -1.248 174.871 176.300 -0.302 0.000 1.020 172 R CA -0.807 55.191 56.100 -0.170 0.000 0.963 172 R CB 0.730 30.963 30.300 -0.112 0.000 1.197 172 R HN -0.016 nan 8.270 nan 0.000 0.481 173 F N 0.919 120.852 119.950 -0.027 0.000 2.482 173 F HA 0.414 4.946 4.527 0.008 0.000 0.331 173 F C -0.500 175.276 175.800 -0.041 0.000 1.115 173 F CA -0.994 56.992 58.000 -0.024 0.000 0.955 173 F CB 1.793 40.790 39.000 -0.006 0.000 1.136 173 F HN 0.254 nan 8.300 nan 0.000 0.452 174 L N 2.592 123.907 121.223 0.153 0.000 2.325 174 L HA 0.484 4.830 4.340 0.010 0.000 0.279 174 L C 0.372 177.306 176.870 0.107 0.000 1.054 174 L CA -0.347 54.535 54.840 0.071 0.000 0.804 174 L CB 1.501 43.554 42.059 -0.010 0.000 1.200 174 L HN 0.679 nan 8.230 nan 0.000 0.436 175 S N 1.196 116.938 115.700 0.070 0.000 2.655 175 S HA 0.554 5.030 4.470 0.010 0.000 0.265 175 S C 1.268 175.902 174.600 0.057 0.000 1.240 175 S CA -0.130 58.103 58.200 0.055 0.000 0.986 175 S CB 0.977 64.200 63.200 0.038 0.000 0.985 175 S HN 0.716 nan 8.310 nan 0.000 0.562 176 A N 1.258 124.108 122.820 0.050 0.000 1.873 176 A HA 0.011 4.337 4.320 0.010 0.000 0.218 176 A C -0.337 177.281 177.584 0.056 0.000 1.193 176 A CA 1.829 53.898 52.037 0.055 0.000 0.629 176 A CB -2.326 16.701 19.000 0.046 0.000 0.826 176 A HN 0.742 nan 8.150 nan 0.000 0.447 177 P HA -0.133 nan 4.420 nan 0.000 0.215 177 P C 1.102 178.438 177.300 0.060 0.000 1.153 177 P CA 1.534 64.664 63.100 0.050 0.000 0.853 177 P CB -0.118 31.606 31.700 0.040 0.000 0.788 178 E N -0.359 119.877 120.200 0.061 0.000 2.106 178 E HA -0.116 4.240 4.350 0.010 0.000 0.192 178 E C 2.121 178.783 176.600 0.104 0.000 0.984 178 E CA 1.091 57.534 56.400 0.072 0.000 0.806 178 E CB -0.577 29.152 29.700 0.048 0.000 0.750 178 E HN 0.140 nan 8.360 nan 0.000 0.458 179 A N 0.874 123.749 122.820 0.091 0.000 1.972 179 A HA -0.145 4.181 4.320 0.010 0.000 0.219 179 A C 2.442 180.104 177.584 0.130 0.000 1.169 179 A CA 1.119 53.227 52.037 0.118 0.000 0.635 179 A CB -0.474 18.580 19.000 0.091 0.000 0.810 179 A HN 0.121 nan 8.150 nan 0.000 0.446 180 V N -0.364 119.605 119.914 0.091 0.000 2.379 180 V HA -0.195 3.931 4.120 0.010 0.000 0.245 180 V C 2.420 178.556 176.094 0.070 0.000 1.044 180 V CA 2.009 64.348 62.300 0.065 0.000 1.036 180 V CB -0.576 31.278 31.823 0.050 0.000 0.664 180 V HN 0.726 nan 8.190 nan 0.000 0.453 181 E N -0.799 119.454 120.200 0.088 0.000 2.204 181 E HA -0.250 4.106 4.350 0.010 0.000 0.195 181 E C 1.951 178.623 176.600 0.120 0.000 0.990 181 E CA 1.174 57.627 56.400 0.087 0.000 0.821 181 E CB -0.060 29.694 29.700 0.089 0.000 0.750 181 E HN 0.718 nan 8.360 nan 0.000 0.477 182 Y N -0.372 119.938 120.300 0.017 0.000 2.546 182 Y HA 0.137 4.689 4.550 0.005 0.000 0.287 182 Y C 1.238 177.147 175.900 0.015 0.000 1.158 182 Y CA 1.081 59.191 58.100 0.018 0.000 1.307 182 Y CB 0.552 39.026 38.460 0.024 0.000 1.036 182 Y HN 0.159 nan 8.280 nan 0.000 0.532 183 G N 0.027 108.845 108.800 0.030 0.000 2.143 183 G HA2 -0.318 3.648 3.960 0.010 0.000 0.249 183 G HA3 -0.318 3.648 3.960 0.010 0.000 0.249 183 G C 0.763 175.677 174.900 0.023 0.000 0.981 183 G CA 0.511 45.595 45.100 -0.027 0.000 0.665 183 G HN 0.403 nan 8.290 nan 0.000 0.528 184 L N 0.141 121.435 121.223 0.119 0.000 2.095 184 L HA 0.471 4.817 4.340 0.010 0.000 0.204 184 L C 1.736 178.636 176.870 0.049 0.000 1.080 184 L CA 2.215 57.137 54.840 0.137 0.000 0.759 184 L CB 0.048 42.241 42.059 0.222 0.000 0.914 184 L HN 0.864 nan 8.230 nan 0.000 0.439 185 V N -5.300 114.632 119.914 0.030 0.000 3.155 185 V HA 0.514 4.640 4.120 0.010 0.000 0.313 185 V C 0.370 176.427 176.094 -0.061 0.000 1.162 185 V CA -0.710 61.569 62.300 -0.036 0.000 1.048 185 V CB 1.430 33.242 31.823 -0.018 0.000 1.092 185 V HN -0.003 nan 8.190 nan 0.000 0.447 186 D N 0.708 121.016 120.400 -0.153 0.000 2.290 186 D HA 0.177 4.823 4.640 0.010 0.000 0.224 186 D C 1.079 177.336 176.300 -0.072 0.000 0.967 186 D CA 1.700 55.611 54.000 -0.148 0.000 0.893 186 D CB 0.675 41.315 40.800 -0.267 0.000 1.037 186 D HN 0.862 nan 8.370 nan 0.000 0.477 187 S N -0.788 114.884 115.700 -0.048 0.000 2.776 187 S HA 0.580 5.056 4.470 0.010 0.000 0.292 187 S C -1.104 173.608 174.600 0.186 0.000 1.187 187 S CA -0.891 57.366 58.200 0.095 0.000 0.834 187 S CB 1.383 64.682 63.200 0.165 0.000 1.199 187 S HN -0.012 nan 8.310 nan 0.000 0.514 188 I N 1.911 122.583 120.570 0.169 0.000 2.355 188 I HA 0.316 4.492 4.170 0.010 0.000 0.288 188 I C -0.469 175.712 176.117 0.107 0.000 0.999 188 I CA -0.757 60.625 61.300 0.137 0.000 1.163 188 I CB 1.368 39.410 38.000 0.069 0.000 1.316 188 I HN 0.532 nan 8.210 nan 0.000 0.454 189 L N 5.580 126.848 121.223 0.074 0.000 2.513 189 L HA 0.012 4.358 4.340 0.010 0.000 0.272 189 L C 1.216 178.038 176.870 -0.081 0.000 1.187 189 L CA 0.698 55.487 54.840 -0.085 0.000 0.895 189 L CB 0.803 42.753 42.059 -0.182 0.000 1.147 189 L HN 0.768 nan 8.230 nan 0.000 0.483 190 T N 1.556 116.040 114.554 -0.116 0.000 3.313 190 T HA 0.139 4.495 4.350 0.010 0.000 0.266 190 T C 0.274 174.708 174.700 -0.444 0.000 0.987 190 T CA 0.113 62.082 62.100 -0.219 0.000 1.086 190 T CB 0.358 69.150 68.868 -0.127 0.000 1.159 190 T HN 0.575 nan 8.240 nan 0.000 0.450 191 H N 0.881 119.936 119.070 -0.024 0.000 2.974 191 H HA 0.548 5.110 4.556 0.010 0.000 0.366 191 H C -0.974 174.329 175.328 -0.043 0.000 1.155 191 H CA -0.755 55.277 56.048 -0.026 0.000 1.186 191 H CB 2.012 31.765 29.762 -0.015 0.000 1.799 191 H HN 0.167 nan 8.280 nan 0.000 0.541 192 R N 1.795 122.355 120.500 0.100 0.000 2.522 192 R HA 0.038 4.384 4.340 0.010 0.000 0.284 192 R C -0.322 175.994 176.300 0.027 0.000 1.032 192 R CA -0.013 56.102 56.100 0.024 0.000 1.049 192 R CB -0.052 30.254 30.300 0.009 0.000 0.956 192 R HN 0.524 nan 8.270 nan 0.000 0.422 193 N N 0.000 118.703 118.700 0.004 0.000 1.763 193 N HA 0.000 4.746 4.740 0.010 0.000 0.220 193 N CA 0.000 53.053 53.050 0.005 0.000 0.885 193 N CB 0.000 38.487 38.487 0.000 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667