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 1z8i_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEADS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.140 176.117 0.038 0.000 1.063 16 I CA 0.000 61.325 61.300 0.042 0.000 1.566 16 I CB 0.000 38.008 38.000 0.014 0.000 1.214 17 V N 5.463 125.408 119.914 0.051 0.000 2.472 17 V HA 0.456 4.578 4.120 0.004 0.000 0.290 17 V C 0.732 176.856 176.094 0.051 0.000 1.037 17 V CA -0.394 61.934 62.300 0.046 0.000 0.908 17 V CB 1.387 33.239 31.823 0.049 0.000 0.985 17 V HN 0.841 nan 8.190 nan 0.000 0.454 18 E N 1.706 121.928 120.200 0.038 0.000 2.389 18 E HA -0.178 4.175 4.350 0.004 0.000 0.243 18 E C 0.377 177.001 176.600 0.039 0.000 1.154 18 E CA 1.017 57.438 56.400 0.036 0.000 0.723 18 E CB -1.016 28.711 29.700 0.045 0.000 1.261 18 E HN 1.023 nan 8.360 nan 0.000 0.390 19 G N -0.857 107.957 108.800 0.024 0.000 3.016 19 G HA2 0.712 4.675 3.960 0.004 0.000 0.270 19 G HA3 0.712 4.675 3.960 0.004 0.000 0.270 19 G C -0.389 174.507 174.900 -0.007 0.000 1.352 19 G CA -0.096 45.013 45.100 0.015 0.000 1.060 19 G HN 0.083 nan 8.290 nan 0.000 0.538 20 S N -0.680 115.006 115.700 -0.023 0.000 2.677 20 S HA 0.511 4.983 4.470 0.004 0.000 0.304 20 S C -1.248 173.313 174.600 -0.066 0.000 1.108 20 S CA -0.718 57.461 58.200 -0.035 0.000 0.944 20 S CB 1.729 64.912 63.200 -0.027 0.000 1.127 20 S HN 0.528 nan 8.310 nan 0.000 0.511 21 D N 1.727 122.086 120.400 -0.067 0.000 2.414 21 D HA 0.440 5.082 4.640 0.004 0.000 0.242 21 D C 0.045 176.277 176.300 -0.112 0.000 1.129 21 D CA 0.169 54.112 54.000 -0.094 0.000 0.885 21 D CB 0.649 41.408 40.800 -0.068 0.000 1.198 21 D HN 0.611 nan 8.370 nan 0.000 0.437 22 A N 2.363 125.087 122.820 -0.159 0.000 2.316 22 A HA 0.319 4.641 4.320 0.004 0.000 0.284 22 A C 0.302 177.794 177.584 -0.152 0.000 1.115 22 A CA -0.592 51.342 52.037 -0.172 0.000 0.812 22 A CB 0.438 19.294 19.000 -0.240 0.000 1.064 22 A HN 0.505 nan 8.150 nan 0.000 0.489 23 E N 0.995 121.111 120.200 -0.140 0.000 2.374 23 E HA 0.298 4.651 4.350 0.004 0.000 0.260 23 E C -0.574 175.929 176.600 -0.162 0.000 1.101 23 E CA -0.390 55.936 56.400 -0.123 0.000 0.907 23 E CB 0.745 30.387 29.700 -0.097 0.000 1.014 23 E HN 0.573 nan 8.360 nan 0.000 0.427 24 I N 1.891 122.369 120.570 -0.153 0.000 2.741 24 I HA -0.083 4.089 4.170 0.004 0.000 0.288 24 I C 1.385 177.407 176.117 -0.158 0.000 1.192 24 I CA 1.094 62.270 61.300 -0.207 0.000 1.426 24 I CB -0.227 37.686 38.000 -0.146 0.000 1.367 24 I HN 0.920 nan 8.210 nan 0.000 0.563 25 G N 5.143 113.839 108.800 -0.174 0.000 2.155 25 G HA2 -0.345 3.618 3.960 0.004 0.000 0.257 25 G HA3 -0.345 3.618 3.960 0.004 0.000 0.257 25 G C 0.854 175.574 174.900 -0.300 0.000 0.983 25 G CA 0.539 45.535 45.100 -0.172 0.000 0.676 25 G HN 0.714 nan 8.290 nan 0.000 0.528 26 M N 0.016 119.428 119.600 -0.312 0.000 2.319 26 M HA 0.274 4.757 4.480 0.004 0.000 0.265 26 M C 1.308 177.233 176.300 -0.625 0.000 1.068 26 M CA 1.885 56.956 55.300 -0.381 0.000 1.118 26 M CB 0.297 32.727 32.600 -0.284 0.000 1.395 26 M HN 0.362 nan 8.290 nan 0.000 0.435 27 S N 0.740 116.038 115.700 -0.670 0.000 2.359 27 S HA 0.342 4.814 4.470 0.004 0.000 0.148 27 S C -1.992 172.012 174.600 -0.992 0.000 1.610 27 S CA -1.230 56.350 58.200 -1.033 0.000 1.274 27 S CB 0.609 63.472 63.200 -0.562 0.000 1.380 27 S HN 0.238 nan 8.310 nan 0.000 0.380 28 P HA 0.008 nan 4.420 nan 0.000 0.228 28 P C 0.676 177.816 177.300 -0.268 0.000 1.151 28 P CA 0.483 63.288 63.100 -0.492 0.000 0.770 28 P CB -0.322 31.171 31.700 -0.346 0.000 0.786 29 W N -0.966 120.340 121.300 0.009 0.000 3.290 29 W HA 0.416 5.078 4.660 0.004 0.000 0.287 29 W C 0.594 177.160 176.519 0.079 0.000 1.288 29 W CA -0.717 56.651 57.345 0.037 0.000 1.725 29 W CB -1.464 28.002 29.460 0.010 0.000 1.103 29 W HN -0.153 nan 8.180 nan 0.000 0.670 30 Q N 1.997 121.840 119.800 0.072 0.000 2.274 30 Q HA 0.289 4.631 4.340 0.004 0.000 0.280 30 Q C -0.721 175.423 176.000 0.240 0.000 1.047 30 Q CA 0.323 56.236 55.803 0.184 0.000 0.907 30 Q CB 0.852 29.664 28.738 0.123 0.000 1.171 30 Q HN 0.115 nan 8.270 nan 0.000 0.381 31 V N 5.449 125.516 119.914 0.255 0.000 2.735 31 V HA 0.493 4.615 4.120 0.004 0.000 0.310 31 V C -0.454 175.766 176.094 0.209 0.000 1.061 31 V CA -0.785 61.648 62.300 0.222 0.000 0.913 31 V CB 2.098 34.037 31.823 0.194 0.000 1.005 31 V HN 0.843 nan 8.190 nan 0.000 0.428 32 M N 4.794 124.498 119.600 0.173 0.000 2.167 32 M HA 0.501 4.983 4.480 0.004 0.000 0.333 32 M C -0.903 175.445 176.300 0.081 0.000 1.030 32 M CA -0.300 55.046 55.300 0.076 0.000 0.963 32 M CB 1.789 34.399 32.600 0.016 0.000 1.589 32 M HN 0.402 nan 8.290 nan 0.000 0.431 33 L N 4.066 125.260 121.223 -0.049 0.000 2.265 33 L HA 0.522 4.864 4.340 0.004 0.000 0.288 33 L C -1.490 175.289 176.870 -0.152 0.000 1.058 33 L CA -0.170 54.665 54.840 -0.009 0.000 0.809 33 L CB 0.452 42.502 42.059 -0.015 0.000 1.179 33 L HN 0.603 nan 8.230 nan 0.000 0.429 34 F N 3.859 123.798 119.950 -0.018 0.000 2.522 34 F HA 0.522 5.052 4.527 0.004 0.000 0.324 34 F C 0.669 176.455 175.800 -0.023 0.000 1.077 34 F CA -0.528 57.455 58.000 -0.028 0.000 0.944 34 F CB 1.531 40.505 39.000 -0.043 0.000 1.175 34 F HN 0.452 nan 8.300 nan 0.000 0.468 35 R N 0.077 120.683 120.500 0.177 0.000 2.611 35 R HA 0.370 4.713 4.340 0.004 0.000 0.243 35 R C -0.270 176.093 176.300 0.105 0.000 1.260 35 R CA -0.502 55.655 56.100 0.095 0.000 1.095 35 R CB 0.494 30.829 30.300 0.058 0.000 1.259 35 R HN 0.657 nan 8.270 nan 0.000 0.575 36 S N 2.537 118.241 115.700 0.008 0.000 2.589 36 S HA 0.083 4.556 4.470 0.004 0.000 0.306 36 S C -1.760 172.843 174.600 0.006 0.000 1.221 36 S CA -0.892 57.309 58.200 0.001 0.000 1.159 36 S CB 0.080 63.276 63.200 -0.008 0.000 0.990 36 S HN 0.372 nan 8.310 nan 0.000 0.514 37 P HA 0.193 nan 4.420 nan 0.000 0.281 37 P C -0.594 176.725 177.300 0.032 0.000 1.249 37 P CA -0.756 62.351 63.100 0.012 0.000 0.810 37 P CB 0.554 32.260 31.700 0.010 0.000 1.008 38 Q N 1.323 121.141 119.800 0.030 0.000 2.262 38 Q HA -0.002 4.341 4.340 0.004 0.000 0.298 38 Q C -0.424 175.653 176.000 0.128 0.000 1.083 38 Q CA 0.772 56.617 55.803 0.070 0.000 0.962 38 Q CB 0.189 28.931 28.738 0.006 0.000 1.104 38 Q HN 0.480 nan 8.270 nan 0.000 0.376 39 E N 4.638 124.961 120.200 0.205 0.000 2.311 39 E HA 0.179 4.532 4.350 0.004 0.000 0.281 39 E C -1.517 175.107 176.600 0.040 0.000 0.905 39 E CA -0.640 55.839 56.400 0.133 0.000 0.778 39 E CB 1.067 30.798 29.700 0.053 0.000 1.240 39 E HN 0.668 nan 8.360 nan 0.000 0.410 40 L N 6.659 127.788 121.223 -0.156 0.000 2.462 40 L HA 0.126 4.469 4.340 0.004 0.000 0.272 40 L C 0.182 176.871 176.870 -0.302 0.000 1.166 40 L CA 0.442 54.907 54.840 -0.626 0.000 0.880 40 L CB 0.452 42.177 42.059 -0.557 0.000 1.142 40 L HN 0.864 nan 8.230 nan 0.000 0.473 41 L N 4.559 125.605 121.223 -0.295 0.000 2.445 41 L HA 0.203 4.545 4.340 0.004 0.000 0.207 41 L C 0.420 177.236 176.870 -0.090 0.000 1.053 41 L CA 0.222 54.984 54.840 -0.130 0.000 0.841 41 L CB 0.470 42.480 42.059 -0.082 0.000 1.074 41 L HN 0.587 nan 8.230 nan 0.000 0.479 42 c N -1.786 116.745 118.600 -0.115 0.000 3.272 42 c HA 0.645 5.217 4.570 0.004 0.000 0.363 42 c C 0.218 174.296 174.090 -0.019 0.000 1.514 42 c CA -0.894 55.408 56.329 -0.045 0.000 1.185 42 c CB 1.015 43.493 42.510 -0.052 0.000 1.716 42 c HN 0.393 nan 8.230 nan 0.000 0.440 43 G N -0.172 108.655 108.800 0.045 0.000 2.552 43 G HA2 0.917 4.879 3.960 0.004 0.000 0.318 43 G HA3 0.917 4.879 3.960 0.004 0.000 0.318 43 G C -0.800 174.160 174.900 0.101 0.000 1.240 43 G CA 0.351 45.515 45.100 0.107 0.000 1.002 43 G HN 1.681 nan 8.290 nan 0.000 0.493 44 A N -0.957 121.952 122.820 0.148 0.000 2.511 44 A HA 0.835 5.158 4.320 0.004 0.000 0.293 44 A C -0.502 177.204 177.584 0.203 0.000 1.098 44 A CA 0.135 52.265 52.037 0.155 0.000 0.643 44 A CB 0.974 20.055 19.000 0.136 0.000 1.302 44 A HN 2.081 nan 8.150 nan 0.000 0.446 45 S N -0.610 115.217 115.700 0.212 0.000 2.549 45 S HA 0.682 5.155 4.470 0.004 0.000 0.280 45 S C -1.248 173.497 174.600 0.242 0.000 1.109 45 S CA -0.578 57.773 58.200 0.252 0.000 0.905 45 S CB 1.471 64.809 63.200 0.231 0.000 1.081 45 S HN 1.711 nan 8.310 nan 0.000 0.477 46 L N 3.318 124.709 121.223 0.280 0.000 2.278 46 L HA 0.518 4.861 4.340 0.004 0.000 0.287 46 L C 0.626 177.633 176.870 0.229 0.000 1.072 46 L CA -0.415 54.581 54.840 0.260 0.000 0.819 46 L CB 0.377 42.599 42.059 0.272 0.000 1.176 46 L HN 0.865 nan 8.230 nan 0.000 0.435 47 I N 1.052 121.756 120.570 0.223 0.000 3.968 47 I HA 0.360 4.532 4.170 0.004 0.000 0.328 47 I C 0.421 176.663 176.117 0.209 0.000 1.290 47 I CA 0.294 61.698 61.300 0.174 0.000 1.163 47 I CB 0.022 38.114 38.000 0.153 0.000 1.024 47 I HN 0.606 nan 8.210 nan 0.000 0.413 48 S N 0.509 116.388 115.700 0.297 0.000 2.724 48 S HA 0.202 4.674 4.470 0.004 0.000 0.278 48 S C -0.104 174.758 174.600 0.436 0.000 1.190 48 S CA 0.023 58.447 58.200 0.373 0.000 0.860 48 S CB 0.912 64.334 63.200 0.370 0.000 1.206 48 S HN 0.248 nan 8.310 nan 0.000 0.507 49 D N 0.125 120.749 120.400 0.372 0.000 2.348 49 D HA -0.024 4.618 4.640 0.004 0.000 0.216 49 D C 1.255 177.594 176.300 0.064 0.000 0.970 49 D CA 0.963 55.036 54.000 0.123 0.000 0.889 49 D CB -0.284 40.350 40.800 -0.277 0.000 0.912 49 D HN 0.719 nan 8.370 nan 0.000 0.524 50 R N -2.184 118.363 120.500 0.078 0.000 2.555 50 R HA 0.218 4.560 4.340 0.004 0.000 0.312 50 R C -0.728 175.405 176.300 -0.279 0.000 0.938 50 R CA -0.635 55.396 56.100 -0.116 0.000 1.112 50 R CB -0.341 29.834 30.300 -0.210 0.000 1.535 50 R HN 0.013 nan 8.270 nan 0.000 0.525 51 W N 1.358 122.709 121.300 0.084 0.000 2.529 51 W HA 0.591 5.253 4.660 0.003 0.000 0.321 51 W C -0.649 175.927 176.519 0.094 0.000 1.047 51 W CA -0.740 56.645 57.345 0.066 0.000 1.216 51 W CB 2.190 31.674 29.460 0.040 0.000 1.357 51 W HN -0.301 nan 8.180 nan 0.000 0.489 52 V N 4.882 124.993 119.914 0.329 0.000 2.604 52 V HA 0.429 4.551 4.120 0.004 0.000 0.305 52 V C -0.843 175.411 176.094 0.267 0.000 1.043 52 V CA -1.042 61.409 62.300 0.253 0.000 0.888 52 V CB 1.620 33.549 31.823 0.176 0.000 0.995 52 V HN 0.330 nan 8.190 nan 0.000 0.429 53 L N 4.052 125.415 121.223 0.234 0.000 2.331 53 L HA 0.912 5.255 4.340 0.004 0.000 0.275 53 L C 0.006 176.986 176.870 0.184 0.000 1.022 53 L CA 0.861 55.835 54.840 0.224 0.000 0.812 53 L CB 1.968 44.154 42.059 0.212 0.000 1.257 53 L HN 0.871 nan 8.230 nan 0.000 0.435 54 T N 2.248 116.899 114.554 0.162 0.000 2.711 54 T HA 0.751 5.104 4.350 0.004 0.000 0.302 54 T C -1.504 173.221 174.700 0.043 0.000 1.373 54 T CA -0.053 62.105 62.100 0.095 0.000 1.000 54 T CB 1.017 69.922 68.868 0.063 0.000 1.483 54 T HN 0.870 nan 8.240 nan 0.000 0.499 55 A N 0.885 123.675 122.820 -0.050 0.000 2.363 55 A HA 0.693 5.016 4.320 0.004 0.000 0.270 55 A C 1.546 178.987 177.584 -0.238 0.000 1.121 55 A CA 0.353 52.304 52.037 -0.144 0.000 0.800 55 A CB 0.137 18.966 19.000 -0.285 0.000 1.052 55 A HN 1.238 nan 8.150 nan 0.000 0.493 56 A N 1.619 124.254 122.820 -0.308 0.000 1.908 56 A HA -0.196 4.126 4.320 0.004 0.000 0.218 56 A C 1.837 179.168 177.584 -0.421 0.000 1.181 56 A CA 1.872 53.608 52.037 -0.502 0.000 0.627 56 A CB -1.082 17.256 19.000 -1.103 0.000 0.818 56 A HN 1.125 nan 8.150 nan 0.000 0.445 57 H N -1.751 117.165 119.070 -0.258 0.000 2.543 57 H HA -0.088 4.470 4.556 0.004 0.000 0.286 57 H C 1.741 177.071 175.328 0.003 0.000 1.037 57 H CA 1.340 57.403 56.048 0.026 0.000 1.250 57 H CB -0.678 29.194 29.762 0.183 0.000 1.373 57 H HN 0.428 nan 8.280 nan 0.000 0.580 58 c N 1.176 119.562 118.600 -0.356 0.000 2.448 58 c HA 0.199 4.771 4.570 0.004 0.000 0.280 58 c C 1.479 175.522 174.090 -0.078 0.000 1.398 58 c CA -0.107 56.100 56.329 -0.203 0.000 1.774 58 c CB -0.741 41.638 42.510 -0.218 0.000 1.888 58 c HN 0.356 nan 8.230 nan 0.000 0.519 59 L N 0.122 121.298 121.223 -0.077 0.000 2.331 59 L HA 0.428 4.770 4.340 0.004 0.000 0.268 59 L C 0.629 177.480 176.870 -0.032 0.000 1.015 59 L CA -0.199 54.615 54.840 -0.043 0.000 0.807 59 L CB 1.196 43.233 42.059 -0.037 0.000 1.293 59 L HN 0.085 nan 8.230 nan 0.000 0.451 60 T N -3.466 111.074 114.554 -0.024 0.000 2.918 60 T HA 0.218 4.571 4.350 0.004 0.000 0.283 60 T C 0.758 175.438 174.700 -0.033 0.000 1.001 60 T CA -0.673 61.408 62.100 -0.031 0.000 1.041 60 T CB 1.541 70.394 68.868 -0.026 0.000 1.028 60 T HN 0.540 nan 8.240 nan 0.000 0.511 61 E N 1.537 121.708 120.200 -0.048 0.000 2.136 61 E HA -0.214 4.138 4.350 0.004 0.000 0.202 61 E C 1.681 178.262 176.600 -0.033 0.000 1.019 61 E CA 2.136 58.506 56.400 -0.049 0.000 0.819 61 E CB -0.646 29.013 29.700 -0.068 0.000 0.739 61 E HN 0.819 nan 8.360 nan 0.000 0.458 62 N N 0.571 119.254 118.700 -0.028 0.000 2.494 62 N HA -0.061 4.681 4.740 0.004 0.000 0.182 62 N C 0.422 175.923 175.510 -0.015 0.000 1.076 62 N CA 0.922 53.959 53.050 -0.022 0.000 0.908 62 N CB 0.144 38.619 38.487 -0.021 0.000 0.967 62 N HN 0.145 nan 8.380 nan 0.000 0.449 63 D N 0.050 120.442 120.400 -0.012 0.000 2.355 63 D HA 0.093 4.735 4.640 0.004 0.000 0.218 63 D C 0.238 176.543 176.300 0.008 0.000 1.004 63 D CA 0.446 54.444 54.000 -0.004 0.000 0.880 63 D CB 0.477 41.273 40.800 -0.006 0.000 0.911 63 D HN 0.277 nan 8.370 nan 0.000 0.528 64 L N 0.014 121.243 121.223 0.009 0.000 2.309 64 L HA 0.555 4.897 4.340 0.004 0.000 0.261 64 L C -0.443 176.447 176.870 0.033 0.000 1.021 64 L CA -0.858 54.001 54.840 0.031 0.000 0.823 64 L CB 2.380 44.456 42.059 0.028 0.000 1.366 64 L HN -0.298 nan 8.230 nan 0.000 0.423 65 L N 1.288 122.553 121.223 0.071 0.000 2.393 65 L HA 0.765 5.107 4.340 0.004 0.000 0.260 65 L C -0.995 175.953 176.870 0.130 0.000 1.002 65 L CA -1.022 53.853 54.840 0.059 0.000 0.818 65 L CB 2.655 44.719 42.059 0.009 0.000 1.369 65 L HN 0.398 nan 8.230 nan 0.000 0.412 66 V N -0.637 119.338 119.914 0.103 0.000 2.823 66 V HA 0.690 4.813 4.120 0.004 0.000 0.312 66 V C -0.774 175.394 176.094 0.123 0.000 1.072 66 V CA -0.801 61.592 62.300 0.155 0.000 0.937 66 V CB 2.054 33.944 31.823 0.113 0.000 1.013 66 V HN 0.758 nan 8.190 nan 0.000 0.430 67 R N 3.132 123.736 120.500 0.174 0.000 2.599 67 R HA 0.819 5.162 4.340 0.004 0.000 0.295 67 R C -1.258 175.111 176.300 0.115 0.000 0.963 67 R CA -0.628 55.530 56.100 0.096 0.000 0.883 67 R CB 2.265 32.594 30.300 0.048 0.000 1.171 67 R HN 0.811 nan 8.270 nan 0.000 0.450 68 I N 0.171 120.794 120.570 0.088 0.000 2.608 68 I HA 0.380 4.552 4.170 0.004 0.000 0.295 68 I C 0.811 176.984 176.117 0.094 0.000 1.049 68 I CA -0.748 60.621 61.300 0.117 0.000 1.063 68 I CB 2.235 40.311 38.000 0.126 0.000 1.248 68 I HN 0.871 nan 8.210 nan 0.000 0.424 69 G N 3.212 112.100 108.800 0.148 0.000 2.176 69 G HA2 -0.243 3.719 3.960 0.004 0.000 0.252 69 G HA3 -0.243 3.719 3.960 0.004 0.000 0.252 69 G C 0.058 175.004 174.900 0.077 0.000 1.024 69 G CA -0.178 45.025 45.100 0.172 0.000 0.755 69 G HN 0.614 nan 8.290 nan 0.000 0.507 70 K N -0.573 119.921 120.400 0.156 0.000 2.234 70 K HA 0.444 4.766 4.320 0.004 0.000 0.282 70 K C 0.982 177.859 176.600 0.461 0.000 1.039 70 K CA -0.444 55.901 56.287 0.096 0.000 0.928 70 K CB 0.390 32.864 32.500 -0.044 0.000 1.039 70 K HN 0.609 nan 8.250 nan 0.000 0.470 71 H N -0.498 118.647 119.070 0.126 0.000 2.681 71 H HA 0.078 4.636 4.556 0.004 0.000 0.268 71 H C 0.268 175.741 175.328 0.240 0.000 0.967 71 H CA -0.320 55.830 56.048 0.169 0.000 1.233 71 H CB 1.193 30.959 29.762 0.007 0.000 1.445 71 H HN 0.337 nan 8.280 nan 0.000 0.494 72 S N 0.453 116.306 115.700 0.255 0.000 2.541 72 S HA 0.210 4.682 4.470 0.004 0.000 0.280 72 S C 0.525 175.174 174.600 0.081 0.000 1.112 72 S CA -0.984 57.337 58.200 0.201 0.000 0.925 72 S CB 1.674 64.943 63.200 0.116 0.000 1.067 72 S HN 0.513 nan 8.310 nan 0.000 0.479 73 R N 1.862 122.405 120.500 0.070 0.000 2.310 73 R HA 0.114 4.456 4.340 0.004 0.000 0.202 73 R C 0.988 177.287 176.300 -0.002 0.000 0.933 73 R CA 1.076 57.139 56.100 -0.061 0.000 1.054 73 R CB -0.640 29.580 30.300 -0.134 0.000 0.985 73 R HN 0.635 nan 8.270 nan 0.000 0.489 74 T N -1.892 112.678 114.554 0.028 0.000 3.042 74 T HA 0.111 4.463 4.350 0.004 0.000 0.245 74 T C 0.939 175.648 174.700 0.015 0.000 1.029 74 T CA -0.317 61.797 62.100 0.024 0.000 1.120 74 T CB -0.000 68.890 68.868 0.036 0.000 0.917 74 T HN 0.394 nan 8.240 nan 0.000 0.467 75 R N -1.059 119.453 120.500 0.019 0.000 2.923 75 R HA 0.715 5.057 4.340 0.004 0.000 0.252 75 R C -0.682 175.648 176.300 0.050 0.000 1.130 75 R CA -1.049 55.068 56.100 0.028 0.000 1.043 75 R CB 0.794 31.105 30.300 0.017 0.000 1.205 75 R HN 0.160 nan 8.270 nan 0.000 0.495 76 Y N -0.414 119.832 120.300 -0.090 0.000 3.135 76 Y HA 0.466 5.019 4.550 0.004 0.000 0.343 76 Y C 0.919 176.748 175.900 -0.118 0.000 1.322 76 Y CA -0.782 57.249 58.100 -0.114 0.000 0.993 76 Y CB 0.977 39.373 38.460 -0.107 0.000 1.306 76 Y HN 0.547 nan 8.280 nan 0.000 0.798 77 R N -0.476 119.756 120.500 -0.445 0.000 1.792 77 R HA 0.208 4.550 4.340 0.004 0.000 0.139 77 R C 0.478 176.598 176.300 -0.301 0.000 2.091 77 R CA 0.300 56.239 56.100 -0.269 0.000 1.697 77 R CB -0.541 29.713 30.300 -0.077 0.000 1.340 77 R HN 0.424 nan 8.270 nan 0.000 0.481 78 N N 0.532 119.128 118.700 -0.174 0.000 2.322 78 N HA 0.130 4.873 4.740 0.004 0.000 0.216 78 N C 0.453 175.887 175.510 -0.127 0.000 1.144 78 N CA 0.217 53.200 53.050 -0.112 0.000 0.830 78 N CB 0.494 38.958 38.487 -0.039 0.000 1.034 78 N HN 0.209 nan 8.380 nan 0.000 0.484 79 I N 0.088 120.504 120.570 -0.256 0.000 3.132 79 I HA 0.043 4.215 4.170 0.004 0.000 0.255 79 I C 0.865 176.825 176.117 -0.262 0.000 1.118 79 I CA 0.579 61.719 61.300 -0.267 0.000 1.463 79 I CB -0.628 37.068 38.000 -0.507 0.000 1.356 79 I HN 0.251 nan 8.210 nan 0.000 0.463 80 E N 2.625 122.577 120.200 -0.413 0.000 2.301 80 E HA 0.252 4.605 4.350 0.004 0.000 0.275 80 E C -0.111 176.375 176.600 -0.189 0.000 1.030 80 E CA -0.561 55.660 56.400 -0.298 0.000 0.852 80 E CB 1.678 31.163 29.700 -0.357 0.000 1.060 80 E HN -0.123 nan 8.360 nan 0.000 0.401 81 K N 3.897 124.269 120.400 -0.046 0.000 2.292 81 K HA 0.396 4.718 4.320 0.004 0.000 0.257 81 K C -1.161 175.467 176.600 0.048 0.000 0.940 81 K CA -0.853 55.446 56.287 0.020 0.000 0.811 81 K CB 1.241 33.762 32.500 0.035 0.000 1.120 81 K HN 0.691 nan 8.250 nan 0.000 0.428 82 I N 2.501 123.110 120.570 0.065 0.000 2.354 82 I HA 0.224 4.397 4.170 0.004 0.000 0.292 82 I C -0.138 175.988 176.117 0.014 0.000 0.989 82 I CA -0.421 60.896 61.300 0.028 0.000 1.188 82 I CB 1.848 39.846 38.000 -0.004 0.000 1.342 82 I HN 0.403 nan 8.210 nan 0.000 0.457 83 S N 6.631 122.339 115.700 0.014 0.000 2.542 83 S HA 0.652 5.124 4.470 0.004 0.000 0.293 83 S C -0.402 174.196 174.600 -0.004 0.000 1.089 83 S CA -0.837 57.365 58.200 0.004 0.000 0.961 83 S CB 2.200 65.406 63.200 0.010 0.000 1.062 83 S HN 0.446 nan 8.310 nan 0.000 0.483 84 M N 1.957 121.546 119.600 -0.019 0.000 2.471 84 M HA 0.504 4.987 4.480 0.004 0.000 0.309 84 M C -0.926 175.352 176.300 -0.036 0.000 1.186 84 M CA -0.540 54.745 55.300 -0.024 0.000 1.008 84 M CB 0.628 33.210 32.600 -0.030 0.000 1.551 84 M HN 0.379 nan 8.290 nan 0.000 0.477 85 L N 0.750 121.949 121.223 -0.039 0.000 2.322 85 L HA 0.306 4.649 4.340 0.004 0.000 0.279 85 L C 0.958 177.780 176.870 -0.082 0.000 1.036 85 L CA -0.177 54.625 54.840 -0.064 0.000 0.807 85 L CB 1.419 43.448 42.059 -0.050 0.000 1.226 85 L HN 0.833 nan 8.230 nan 0.000 0.433 86 E N 1.708 121.835 120.200 -0.122 0.000 2.099 86 E HA 0.007 4.360 4.350 0.004 0.000 0.191 86 E C 0.011 176.526 176.600 -0.140 0.000 0.962 86 E CA 0.586 56.917 56.400 -0.116 0.000 0.826 86 E CB 0.698 30.316 29.700 -0.135 0.000 0.788 86 E HN 0.439 nan 8.360 nan 0.000 0.461 87 K N -0.087 120.189 120.400 -0.207 0.000 2.532 87 K HA 0.451 4.774 4.320 0.004 0.000 0.265 87 K C -1.800 174.618 176.600 -0.304 0.000 0.948 87 K CA -0.450 55.664 56.287 -0.288 0.000 0.842 87 K CB 1.563 33.838 32.500 -0.374 0.000 1.392 87 K HN -0.008 nan 8.250 nan 0.000 0.436 88 I N 3.518 123.849 120.570 -0.399 0.000 2.474 88 I HA 0.414 4.587 4.170 0.004 0.000 0.294 88 I C -1.157 174.700 176.117 -0.434 0.000 1.005 88 I CA -0.908 60.250 61.300 -0.238 0.000 1.113 88 I CB 1.391 39.327 38.000 -0.108 0.000 1.289 88 I HN 0.558 nan 8.210 nan 0.000 0.436 89 Y N 6.153 126.554 120.300 0.168 0.000 2.329 89 Y HA 0.548 5.100 4.550 0.004 0.000 0.328 89 Y C -0.267 175.860 175.900 0.379 0.000 0.992 89 Y CA -0.576 57.676 58.100 0.254 0.000 1.151 89 Y CB 1.449 40.042 38.460 0.222 0.000 1.150 89 Y HN 0.288 nan 8.280 nan 0.000 0.450 90 I N 3.198 124.013 120.570 0.408 0.000 2.412 90 I HA 0.198 4.371 4.170 0.004 0.000 0.296 90 I C 0.192 176.448 176.117 0.231 0.000 0.987 90 I CA -0.994 60.462 61.300 0.259 0.000 1.180 90 I CB 1.016 39.103 38.000 0.145 0.000 1.340 90 I HN 0.613 nan 8.210 nan 0.000 0.455 91 H N 8.318 127.216 119.070 -0.286 0.000 3.034 91 H HA 0.033 4.592 4.556 0.004 0.000 0.324 91 H C -1.625 173.640 175.328 -0.104 0.000 1.015 91 H CA -1.067 54.595 56.048 -0.644 0.000 1.429 91 H CB 1.324 30.515 29.762 -0.950 0.000 1.429 91 H HN 0.372 nan 8.280 nan 0.000 0.585 92 P HA -0.101 nan 4.420 nan 0.000 0.222 92 P C 0.691 178.133 177.300 0.238 0.000 1.147 92 P CA 1.098 64.297 63.100 0.165 0.000 0.790 92 P CB 0.369 32.134 31.700 0.109 0.000 0.780 93 R N -1.174 119.569 120.500 0.406 0.000 2.552 93 R HA 0.117 4.459 4.340 0.004 0.000 0.314 93 R C 0.152 176.505 176.300 0.088 0.000 1.041 93 R CA -0.704 55.512 56.100 0.193 0.000 1.076 93 R CB -0.386 30.002 30.300 0.146 0.000 1.290 93 R HN 0.200 nan 8.270 nan 0.000 0.563 94 Y N 1.900 122.216 120.300 0.026 0.000 2.569 94 Y HA 0.031 4.583 4.550 0.004 0.000 0.332 94 Y C -0.110 175.809 175.900 0.031 0.000 1.120 94 Y CA -0.735 57.360 58.100 -0.008 0.000 1.416 94 Y CB 0.186 38.688 38.460 0.071 0.000 1.210 94 Y HN -0.131 nan 8.280 nan 0.000 0.528 95 N N 8.596 127.135 118.700 -0.269 0.000 2.801 95 N HA 0.041 4.783 4.740 0.004 0.000 0.235 95 N C -0.390 174.770 175.510 -0.583 0.000 1.069 95 N CA -0.601 52.185 53.050 -0.439 0.000 0.946 95 N CB -0.115 38.209 38.487 -0.272 0.000 1.212 95 N HN 0.846 nan 8.380 nan 0.000 0.509 96 W N 4.212 124.984 121.300 -0.879 0.000 2.564 96 W HA 0.211 4.872 4.660 0.003 0.000 0.447 96 W C 0.492 176.807 176.519 -0.340 0.000 0.701 96 W CA -0.551 56.388 57.345 -0.676 0.000 2.223 96 W CB -0.791 28.278 29.460 -0.651 0.000 0.990 96 W HN 0.399 nan 8.180 nan 0.000 0.698 97 E N 2.497 122.494 120.200 -0.337 0.000 2.485 97 E HA -0.372 3.981 4.350 0.004 0.000 0.251 97 E C 1.204 177.624 176.600 -0.300 0.000 1.042 97 E CA 2.668 58.902 56.400 -0.277 0.000 1.158 97 E CB -0.720 28.825 29.700 -0.257 0.000 1.065 97 E HN 0.402 nan 8.360 nan 0.000 0.502 98 N N -0.349 118.164 118.700 -0.312 0.000 2.241 98 N HA 0.119 4.861 4.740 0.004 0.000 0.238 98 N C 0.159 175.433 175.510 -0.394 0.000 1.244 98 N CA 0.020 52.816 53.050 -0.422 0.000 0.880 98 N CB 0.165 38.441 38.487 -0.352 0.000 1.179 98 N HN 0.309 nan 8.380 nan 0.000 0.513 99 L N -0.382 120.705 121.223 -0.227 0.000 4.040 99 L HA -0.228 4.115 4.340 0.004 0.000 0.410 99 L C -0.535 176.402 176.870 0.112 0.000 1.187 99 L CA 0.583 55.426 54.840 0.006 0.000 0.956 99 L CB -1.737 40.324 42.059 0.003 0.000 2.022 99 L HN 0.221 nan 8.230 nan 0.000 0.897 100 D N 1.590 121.994 120.400 0.007 0.000 2.488 100 D HA 0.154 4.797 4.640 0.004 0.000 0.238 100 D C 0.878 177.215 176.300 0.062 0.000 1.138 100 D CA 0.486 54.501 54.000 0.026 0.000 0.873 100 D CB 0.426 41.197 40.800 -0.049 0.000 1.183 100 D HN 0.203 nan 8.370 nan 0.000 0.458 101 R N 1.792 122.291 120.500 -0.001 0.000 3.267 101 R HA -0.206 4.136 4.340 0.004 0.000 0.254 101 R C -0.773 175.517 176.300 -0.017 0.000 0.993 101 R CA 0.415 56.427 56.100 -0.146 0.000 0.670 101 R CB -1.603 28.390 30.300 -0.512 0.000 1.125 101 R HN 0.427 nan 8.270 nan 0.000 0.434 102 D N 1.495 121.946 120.400 0.086 0.000 2.551 102 D HA 0.318 4.961 4.640 0.004 0.000 0.223 102 D C -0.177 176.087 176.300 -0.061 0.000 1.144 102 D CA 0.093 54.119 54.000 0.043 0.000 1.025 102 D CB 0.114 41.058 40.800 0.240 0.000 1.085 102 D HN 0.412 nan 8.370 nan 0.000 0.506 103 I N 0.797 121.265 120.570 -0.171 0.000 2.752 103 I HA 0.675 4.847 4.170 0.004 0.000 0.295 103 I C -1.814 174.253 176.117 -0.084 0.000 1.219 103 I CA -0.616 60.642 61.300 -0.070 0.000 1.030 103 I CB 1.764 39.762 38.000 -0.004 0.000 1.259 103 I HN 0.234 nan 8.210 nan 0.000 0.423 104 A N 7.087 129.985 122.820 0.130 0.000 2.572 104 A HA 0.820 5.142 4.320 0.004 0.000 0.295 104 A C -2.120 175.713 177.584 0.416 0.000 1.072 104 A CA -0.536 51.680 52.037 0.298 0.000 0.691 104 A CB 1.783 20.852 19.000 0.116 0.000 1.291 104 A HN 0.635 nan 8.150 nan 0.000 0.404 105 L N 1.192 122.731 121.223 0.527 0.000 2.346 105 L HA 0.725 5.067 4.340 0.004 0.000 0.274 105 L C -0.513 176.641 176.870 0.473 0.000 1.007 105 L CA -0.320 54.794 54.840 0.457 0.000 0.818 105 L CB 2.049 44.302 42.059 0.324 0.000 1.284 105 L HN 0.762 nan 8.230 nan 0.000 0.424 106 M N 3.190 123.021 119.600 0.385 0.000 2.327 106 M HA 0.407 4.890 4.480 0.004 0.000 0.298 106 M C -0.927 175.392 176.300 0.032 0.000 1.065 106 M CA -0.550 54.868 55.300 0.198 0.000 0.916 106 M CB 2.550 35.215 32.600 0.108 0.000 1.630 106 M HN 0.341 nan 8.290 nan 0.000 0.442 107 K N 3.766 124.019 120.400 -0.245 0.000 2.213 107 K HA 0.610 4.932 4.320 0.004 0.000 0.270 107 K C -1.088 175.275 176.600 -0.395 0.000 1.002 107 K CA -0.509 55.348 56.287 -0.716 0.000 0.868 107 K CB 1.064 32.824 32.500 -1.235 0.000 1.093 107 K HN 0.719 nan 8.250 nan 0.000 0.454 108 L N 4.475 125.501 121.223 -0.328 0.000 2.439 108 L HA 0.073 4.415 4.340 0.004 0.000 0.269 108 L C 1.616 178.387 176.870 -0.166 0.000 1.179 108 L CA -0.472 54.262 54.840 -0.177 0.000 0.828 108 L CB 0.501 42.493 42.059 -0.112 0.000 1.106 108 L HN 0.697 nan 8.230 nan 0.000 0.467 109 K N 1.489 121.828 120.400 -0.102 0.000 2.026 109 K HA -0.012 4.311 4.320 0.004 0.000 0.208 109 K C 0.201 176.765 176.600 -0.059 0.000 1.048 109 K CA 1.537 57.781 56.287 -0.072 0.000 0.929 109 K CB 0.089 32.560 32.500 -0.048 0.000 0.713 109 K HN 0.493 nan 8.250 nan 0.000 0.439 110 K N 1.041 121.406 120.400 -0.057 0.000 2.443 110 K HA 0.295 4.618 4.320 0.004 0.000 0.252 110 K C -2.569 173.997 176.600 -0.058 0.000 0.933 110 K CA -1.915 54.343 56.287 -0.049 0.000 0.792 110 K CB 2.276 34.755 32.500 -0.035 0.000 1.185 110 K HN -0.055 nan 8.250 nan 0.000 0.425 111 P HA -0.024 nan 4.420 nan 0.000 0.268 111 P C -0.189 177.065 177.300 -0.077 0.000 1.208 111 P CA -0.329 62.724 63.100 -0.077 0.000 0.777 111 P CB 0.566 32.214 31.700 -0.087 0.000 0.875 112 V N -1.208 118.662 119.914 -0.073 0.000 2.612 112 V HA 0.770 4.893 4.120 0.004 0.000 0.301 112 V C 0.118 176.116 176.094 -0.160 0.000 1.046 112 V CA -1.280 60.988 62.300 -0.053 0.000 0.946 112 V CB 0.957 32.804 31.823 0.041 0.000 1.003 112 V HN 0.706 nan 8.190 nan 0.000 0.459 113 A N 3.512 126.265 122.820 -0.112 0.000 2.363 113 A HA 0.732 5.055 4.320 0.004 0.000 0.270 113 A C -0.357 177.212 177.584 -0.025 0.000 1.121 113 A CA -0.341 51.596 52.037 -0.166 0.000 0.800 113 A CB -0.098 18.860 19.000 -0.070 0.000 1.052 113 A HN 0.673 nan 8.150 nan 0.000 0.493 114 F N 1.486 121.375 119.950 -0.102 0.000 2.410 114 F HA 0.506 5.035 4.527 0.004 0.000 0.334 114 F C 1.299 177.061 175.800 -0.063 0.000 1.134 114 F CA -0.027 57.840 58.000 -0.221 0.000 1.227 114 F CB 1.024 39.655 39.000 -0.614 0.000 1.194 114 F HN 0.756 nan 8.300 nan 0.000 0.571 115 S N -0.343 115.503 115.700 0.243 0.000 2.790 115 S HA 0.352 4.824 4.470 0.004 0.000 0.292 115 S C 0.097 174.782 174.600 0.142 0.000 1.197 115 S CA -0.746 57.571 58.200 0.196 0.000 0.851 115 S CB 1.249 64.554 63.200 0.175 0.000 1.217 115 S HN 0.333 nan 8.310 nan 0.000 0.526 116 D N -0.029 120.284 120.400 -0.145 0.000 2.218 116 D HA 0.049 4.691 4.640 0.004 0.000 0.204 116 D C 0.704 176.629 176.300 -0.625 0.000 0.976 116 D CA 1.519 55.232 54.000 -0.479 0.000 0.853 116 D CB -0.280 40.030 40.800 -0.817 0.000 0.939 116 D HN 0.602 nan 8.370 nan 0.000 0.481 117 Y N -0.765 119.592 120.300 0.095 0.000 2.467 117 Y HA 0.385 4.937 4.550 0.004 0.000 0.250 117 Y C 0.515 176.462 175.900 0.079 0.000 1.155 117 Y CA -0.224 57.927 58.100 0.086 0.000 1.249 117 Y CB 0.720 39.304 38.460 0.207 0.000 1.146 117 Y HN -0.197 nan 8.280 nan 0.000 0.524 118 I N 0.178 120.867 120.570 0.198 0.000 2.500 118 I HA 0.381 4.553 4.170 0.004 0.000 0.286 118 I C -1.242 174.953 176.117 0.130 0.000 1.063 118 I CA -0.457 60.950 61.300 0.179 0.000 1.062 118 I CB 1.614 39.742 38.000 0.214 0.000 1.223 118 I HN 0.036 nan 8.210 nan 0.000 0.435 119 H N 5.611 124.638 119.070 -0.072 0.000 3.064 119 H HA 0.392 4.950 4.556 0.004 0.000 0.352 119 H C -2.780 172.492 175.328 -0.094 0.000 1.260 119 H CA -0.765 55.090 56.048 -0.322 0.000 1.160 119 H CB 3.135 32.770 29.762 -0.213 0.000 1.879 119 H HN 0.253 nan 8.280 nan 0.000 0.544 120 P HA 0.150 nan 4.420 nan 0.000 0.276 120 P C -0.691 176.679 177.300 0.117 0.000 1.244 120 P CA -0.354 62.778 63.100 0.053 0.000 0.801 120 P CB 1.796 33.469 31.700 -0.045 0.000 1.006 121 V N 2.139 122.007 119.914 -0.075 0.000 2.716 121 V HA 0.276 4.399 4.120 0.004 0.000 0.304 121 V C -0.094 175.801 176.094 -0.330 0.000 1.053 121 V CA -0.461 61.476 62.300 -0.605 0.000 0.984 121 V CB 1.185 32.373 31.823 -1.059 0.000 1.021 121 V HN 0.698 nan 8.190 nan 0.000 0.467 122 C N 5.557 124.604 119.300 -0.422 0.000 2.459 122 C HA 0.498 4.960 4.460 0.004 0.000 0.374 122 C C 0.181 175.129 174.990 -0.069 0.000 1.241 122 C CA -0.852 57.981 59.018 -0.309 0.000 2.352 122 C CB 0.058 27.344 27.740 -0.756 0.000 2.490 122 C HN 0.729 nan 8.230 nan 0.000 0.583 123 L N 3.017 124.301 121.223 0.102 0.000 2.309 123 L HA 0.380 4.722 4.340 0.004 0.000 0.282 123 L C -2.160 174.940 176.870 0.383 0.000 1.036 123 L CA -1.511 53.460 54.840 0.218 0.000 0.806 123 L CB 1.128 43.282 42.059 0.158 0.000 1.220 123 L HN 0.374 nan 8.230 nan 0.000 0.429 124 P HA 0.039 nan 4.420 nan 0.000 0.268 124 P C -1.277 176.139 177.300 0.192 0.000 1.205 124 P CA -0.208 62.989 63.100 0.162 0.000 0.771 124 P CB 0.457 32.204 31.700 0.078 0.000 0.858 125 D N 1.957 122.346 120.400 -0.018 0.000 2.384 125 D HA 0.195 4.838 4.640 0.004 0.000 0.250 125 D C 0.911 177.067 176.300 -0.239 0.000 1.029 125 D CA -0.675 53.358 54.000 0.056 0.000 0.990 125 D CB 1.290 42.105 40.800 0.026 0.000 1.175 125 D HN 0.044 nan 8.370 nan 0.000 0.532 126 R N -0.042 120.395 120.500 -0.105 0.000 2.094 126 R HA -0.162 4.181 4.340 0.004 0.000 0.239 126 R C 1.713 177.791 176.300 -0.369 0.000 1.137 126 R CA 1.529 57.436 56.100 -0.323 0.000 0.943 126 R CB -0.502 29.824 30.300 0.043 0.000 0.850 126 R HN 0.557 nan 8.270 nan 0.000 0.433 127 E N 0.025 120.094 120.200 -0.218 0.000 2.051 127 E HA -0.068 4.285 4.350 0.004 0.000 0.192 127 E C 0.331 176.772 176.600 -0.264 0.000 0.991 127 E CA 0.744 57.027 56.400 -0.196 0.000 0.799 127 E CB -0.519 29.105 29.700 -0.126 0.000 0.748 127 E HN 0.210 nan 8.360 nan 0.000 0.449 128 T N 2.138 116.490 114.554 -0.336 0.000 2.829 128 T HA 0.134 4.487 4.350 0.004 0.000 0.293 128 T C 0.851 175.304 174.700 -0.412 0.000 0.970 128 T CA 0.188 62.034 62.100 -0.424 0.000 1.168 128 T CB 0.510 68.945 68.868 -0.720 0.000 0.911 128 T HN 0.087 nan 8.240 nan 0.000 0.535 129 L N 2.297 123.469 121.223 -0.085 0.000 2.462 129 L HA -0.126 4.216 4.340 0.004 0.000 0.463 129 L C 0.724 177.551 176.870 -0.073 0.000 0.716 129 L CA 0.790 55.648 54.840 0.031 0.000 2.997 129 L CB -1.200 40.830 42.059 -0.048 0.000 0.811 129 L HN 0.633 nan 8.230 nan 0.000 0.710 130 L N 1.870 122.963 121.223 -0.216 0.000 2.384 130 L HA 0.277 4.620 4.340 0.004 0.000 0.258 130 L C 0.103 176.766 176.870 -0.346 0.000 1.266 130 L CA 0.507 55.163 54.840 -0.308 0.000 1.162 130 L CB -0.161 41.700 42.059 -0.330 0.000 1.375 130 L HN 0.244 nan 8.230 nan 0.000 0.420 131 Q N 2.325 121.858 119.800 -0.445 0.000 2.331 131 Q HA 0.525 4.867 4.340 0.004 0.000 0.272 131 Q C -0.356 175.388 176.000 -0.426 0.000 1.062 131 Q CA -0.856 54.624 55.803 -0.538 0.000 0.806 131 Q CB 2.392 30.581 28.738 -0.915 0.000 1.312 131 Q HN 0.597 nan 8.270 nan 0.000 0.431 132 A N 0.861 123.509 122.820 -0.287 0.000 2.565 132 A HA 0.395 4.718 4.320 0.004 0.000 0.237 132 A C 1.242 178.756 177.584 -0.117 0.000 1.053 132 A CA 1.380 53.307 52.037 -0.184 0.000 0.755 132 A CB -0.570 18.341 19.000 -0.148 0.000 0.980 132 A HN 1.104 nan 8.150 nan 0.000 0.506 133 G N 0.553 109.331 108.800 -0.036 0.000 2.358 133 G HA2 -0.228 3.734 3.960 0.004 0.000 0.224 133 G HA3 -0.228 3.734 3.960 0.004 0.000 0.224 133 G C 0.153 175.165 174.900 0.188 0.000 1.073 133 G CA 0.312 45.451 45.100 0.065 0.000 0.635 133 G HN 0.828 nan 8.290 nan 0.000 0.509 134 Y N 2.496 122.747 120.300 -0.082 0.000 2.511 134 Y HA 0.517 5.069 4.550 0.004 0.000 0.332 134 Y C 1.234 177.099 175.900 -0.058 0.000 1.177 134 Y CA -0.447 57.608 58.100 -0.076 0.000 1.422 134 Y CB 0.564 38.967 38.460 -0.096 0.000 1.271 134 Y HN 0.185 nan 8.280 nan 0.000 0.550 135 K N 1.786 122.212 120.400 0.043 0.000 2.110 135 K HA 0.672 4.994 4.320 0.004 0.000 0.263 135 K C 0.327 176.894 176.600 -0.055 0.000 0.975 135 K CA -0.592 55.696 56.287 0.001 0.000 0.895 135 K CB 1.479 33.959 32.500 -0.033 0.000 1.060 135 K HN 0.845 nan 8.250 nan 0.000 0.448 136 G N 0.859 109.551 108.800 -0.181 0.000 2.788 136 G HA2 0.544 4.506 3.960 0.004 0.000 0.293 136 G HA3 0.544 4.506 3.960 0.004 0.000 0.293 136 G C -1.407 173.096 174.900 -0.662 0.000 1.305 136 G CA -0.655 44.023 45.100 -0.704 0.000 1.005 136 G HN 0.514 nan 8.290 nan 0.000 0.496 137 R N -0.488 119.598 120.500 -0.690 0.000 2.561 137 R HA 0.610 4.952 4.340 0.004 0.000 0.297 137 R C -1.613 174.524 176.300 -0.273 0.000 0.969 137 R CA -0.424 55.493 56.100 -0.304 0.000 0.879 137 R CB 2.066 32.339 30.300 -0.045 0.000 1.178 137 R HN 0.336 nan 8.270 nan 0.000 0.445 138 V N 3.205 123.067 119.914 -0.087 0.000 2.555 138 V HA 0.553 4.675 4.120 0.004 0.000 0.302 138 V C -0.174 175.952 176.094 0.053 0.000 1.038 138 V CA -0.643 61.706 62.300 0.082 0.000 0.887 138 V CB 1.877 33.850 31.823 0.251 0.000 0.991 138 V HN 0.995 nan 8.190 nan 0.000 0.434 139 T N 0.430 115.024 114.554 0.067 0.000 2.906 139 T HA 0.960 5.313 4.350 0.004 0.000 0.295 139 T C -0.181 174.527 174.700 0.014 0.000 1.061 139 T CA -0.429 61.664 62.100 -0.011 0.000 1.000 139 T CB 2.181 71.016 68.868 -0.054 0.000 1.103 139 T HN 1.388 nan 8.240 nan 0.000 0.486 140 G N -0.514 108.240 108.800 -0.077 0.000 2.368 140 G HA2 0.420 4.383 3.960 0.004 0.000 0.293 140 G HA3 0.420 4.383 3.960 0.004 0.000 0.293 140 G C -1.320 173.526 174.900 -0.090 0.000 1.467 140 G CA -0.778 44.322 45.100 -0.001 0.000 0.804 140 G HN 0.663 nan 8.290 nan 0.000 0.535 141 W N 1.217 122.531 121.300 0.023 0.000 3.123 141 W HA 0.347 5.009 4.660 0.004 0.000 0.383 141 W C 1.081 177.605 176.519 0.008 0.000 1.102 141 W CA 0.123 57.477 57.345 0.015 0.000 1.865 141 W CB 0.987 30.450 29.460 0.003 0.000 1.111 141 W HN 0.832 nan 8.180 nan 0.000 0.621 142 G N 1.219 110.126 108.800 0.178 0.000 2.611 142 G HA2 -0.024 3.939 3.960 0.004 0.000 0.273 142 G HA3 -0.024 3.939 3.960 0.004 0.000 0.273 142 G C 0.329 175.287 174.900 0.096 0.000 1.305 142 G CA -0.533 44.640 45.100 0.122 0.000 1.010 142 G HN -0.094 nan 8.290 nan 0.000 0.509 143 N N -0.174 118.573 118.700 0.077 0.000 2.356 143 N HA -0.033 4.710 4.740 0.004 0.000 0.252 143 N C 1.397 176.939 175.510 0.054 0.000 1.241 143 N CA 0.022 53.110 53.050 0.063 0.000 0.861 143 N CB 1.278 39.798 38.487 0.055 0.000 1.075 143 N HN 0.323 nan 8.380 nan 0.000 0.461 144 L N 0.842 122.093 121.223 0.048 0.000 2.478 144 L HA -0.021 4.321 4.340 0.004 0.000 0.223 144 L C 0.883 177.774 176.870 0.035 0.000 1.140 144 L CA 0.812 55.675 54.840 0.038 0.000 0.842 144 L CB -0.322 41.757 42.059 0.034 0.000 0.953 144 L HN 0.611 nan 8.230 nan 0.000 0.452 145 K N -1.328 119.095 120.400 0.037 0.000 2.658 145 K HA 0.242 4.564 4.320 0.004 0.000 0.293 145 K C -1.185 175.435 176.600 0.034 0.000 1.026 145 K CA -0.871 55.437 56.287 0.034 0.000 0.871 145 K CB 0.927 33.444 32.500 0.028 0.000 1.524 145 K HN -0.219 nan 8.250 nan 0.000 0.400 146 E N 2.119 122.338 120.200 0.032 0.000 2.341 146 E HA 0.029 4.382 4.350 0.004 0.000 0.256 146 E C -0.253 176.364 176.600 0.028 0.000 1.125 146 E CA 0.551 56.969 56.400 0.031 0.000 0.939 146 E CB 0.335 30.052 29.700 0.028 0.000 0.991 146 E HN 0.560 nan 8.360 nan 0.000 0.458 151 Q N 1.608 121.451 119.800 0.070 0.000 2.306 151 Q HA 0.510 4.852 4.340 0.004 0.000 0.265 151 Q C -2.474 173.596 176.000 0.118 0.000 1.022 151 Q CA -1.546 54.318 55.803 0.101 0.000 0.853 151 Q CB 2.741 31.542 28.738 0.105 0.000 1.327 151 Q HN 0.366 nan 8.270 nan 0.000 0.449 152 P HA 0.153 nan 4.420 nan 0.000 0.281 152 P C -0.012 177.434 177.300 0.243 0.000 1.264 152 P CA -0.326 62.860 63.100 0.144 0.000 0.824 152 P CB 1.072 32.810 31.700 0.064 0.000 1.092 153 S N -0.793 115.022 115.700 0.190 0.000 2.524 153 S HA 0.224 4.697 4.470 0.004 0.000 0.215 153 S C 0.577 175.358 174.600 0.303 0.000 0.986 153 S CA -0.138 58.201 58.200 0.230 0.000 0.911 153 S CB -0.096 63.185 63.200 0.135 0.000 0.805 153 S HN 0.262 nan 8.310 nan 0.000 0.501 154 V N 2.143 122.174 119.914 0.195 0.000 2.789 154 V HA 0.471 4.594 4.120 0.004 0.000 0.311 154 V C -0.467 175.447 176.094 -0.301 0.000 1.073 154 V CA -1.187 61.158 62.300 0.075 0.000 0.921 154 V CB 1.910 33.732 31.823 -0.001 0.000 1.009 154 V HN 0.435 nan 8.190 nan 0.000 0.426 155 L N 4.274 125.084 121.223 -0.689 0.000 2.540 155 L HA 0.181 4.524 4.340 0.004 0.000 0.276 155 L C 0.169 176.673 176.870 -0.610 0.000 1.212 155 L CA 1.038 55.106 54.840 -1.285 0.000 0.893 155 L CB 0.214 41.550 42.059 -1.205 0.000 1.138 155 L HN 0.646 nan 8.230 nan 0.000 0.491 156 Q N 3.961 123.458 119.800 -0.505 0.000 2.226 156 Q HA 0.602 4.944 4.340 0.004 0.000 0.256 156 Q C -0.997 174.889 176.000 -0.190 0.000 0.962 156 Q CA -0.480 55.170 55.803 -0.255 0.000 0.887 156 Q CB 2.288 30.931 28.738 -0.158 0.000 1.282 156 Q HN 0.617 nan 8.270 nan 0.000 0.449 157 V N 1.146 120.989 119.914 -0.119 0.000 2.971 157 V HA 0.771 4.893 4.120 0.004 0.000 0.309 157 V C -1.619 174.460 176.094 -0.025 0.000 1.130 157 V CA -0.661 61.591 62.300 -0.079 0.000 0.964 157 V CB 2.431 34.191 31.823 -0.105 0.000 1.029 157 V HN 0.530 nan 8.190 nan 0.000 0.427 158 V N 5.714 125.631 119.914 0.005 0.000 2.969 158 V HA 0.647 4.769 4.120 0.004 0.000 0.304 158 V C -1.381 174.738 176.094 0.041 0.000 1.192 158 V CA -0.675 61.653 62.300 0.046 0.000 0.962 158 V CB 2.668 34.543 31.823 0.085 0.000 1.045 158 V HN 0.996 nan 8.190 nan 0.000 0.428 159 N N 5.763 124.501 118.700 0.063 0.000 2.421 159 N HA 0.746 5.489 4.740 0.004 0.000 0.285 159 N C -1.170 174.361 175.510 0.034 0.000 1.027 159 N CA -0.173 52.892 53.050 0.026 0.000 0.918 159 N CB 1.861 40.378 38.487 0.049 0.000 1.152 159 N HN 0.607 nan 8.380 nan 0.000 0.485 160 L N 2.242 123.434 121.223 -0.051 0.000 2.422 160 L HA 0.535 4.878 4.340 0.004 0.000 0.264 160 L C -2.463 174.336 176.870 -0.119 0.000 0.984 160 L CA -1.921 52.824 54.840 -0.159 0.000 0.819 160 L CB 3.166 45.230 42.059 0.008 0.000 1.330 160 L HN 0.263 nan 8.230 nan 0.000 0.410 161 P HA 0.245 nan 4.420 nan 0.000 0.280 161 P C -0.454 176.796 177.300 -0.084 0.000 1.244 161 P CA -0.194 62.817 63.100 -0.148 0.000 0.784 161 P CB 1.080 32.651 31.700 -0.215 0.000 0.913 162 I N 2.442 122.991 120.570 -0.034 0.000 2.692 162 I HA 0.047 4.219 4.170 0.004 0.000 0.284 162 I C 0.664 176.680 176.117 -0.169 0.000 1.159 162 I CA -0.095 61.130 61.300 -0.124 0.000 1.423 162 I CB 0.533 38.410 38.000 -0.206 0.000 1.380 162 I HN 0.064 nan 8.210 nan 0.000 0.580 163 V N 5.948 125.728 119.914 -0.223 0.000 2.472 163 V HA 0.153 4.276 4.120 0.004 0.000 0.290 163 V C 0.140 176.101 176.094 -0.222 0.000 1.037 163 V CA -0.903 61.219 62.300 -0.296 0.000 0.908 163 V CB 1.605 33.088 31.823 -0.566 0.000 0.985 163 V HN 0.710 nan 8.190 nan 0.000 0.454 164 E N 4.902 124.993 120.200 -0.182 0.000 2.452 164 E HA -0.044 4.309 4.350 0.004 0.000 0.261 164 E C 0.951 177.498 176.600 -0.088 0.000 0.987 164 E CA -0.194 56.134 56.400 -0.119 0.000 0.926 164 E CB 0.865 30.511 29.700 -0.092 0.000 0.934 164 E HN 0.587 nan 8.360 nan 0.000 0.452 165 R N 2.783 123.260 120.500 -0.038 0.000 2.112 165 R HA -0.172 4.170 4.340 0.004 0.000 0.242 165 R C -0.762 175.557 176.300 0.031 0.000 1.137 165 R CA 2.184 58.295 56.100 0.017 0.000 0.944 165 R CB -1.159 29.165 30.300 0.039 0.000 0.857 165 R HN 0.388 nan 8.270 nan 0.000 0.435 166 P HA -0.152 nan 4.420 nan 0.000 0.216 166 P C 1.281 178.604 177.300 0.038 0.000 1.153 166 P CA 1.240 64.357 63.100 0.029 0.000 0.858 166 P CB 0.053 31.761 31.700 0.013 0.000 0.789 167 V N -1.085 118.829 119.914 0.000 0.000 2.453 167 V HA -0.239 3.884 4.120 0.004 0.000 0.247 167 V C 2.501 178.621 176.094 0.043 0.000 1.048 167 V CA 1.768 64.068 62.300 0.000 0.000 1.049 167 V CB -1.379 30.383 31.823 -0.102 0.000 0.672 167 V HN 0.213 nan 8.190 nan 0.000 0.457 168 c N -0.104 118.499 118.600 0.006 0.000 2.436 168 c HA -0.173 4.400 4.570 0.004 0.000 0.277 168 c C 2.793 177.070 174.090 0.312 0.000 1.241 168 c CA 1.435 57.847 56.329 0.139 0.000 1.721 168 c CB -0.904 41.660 42.510 0.091 0.000 2.043 168 c HN 0.607 nan 8.230 nan 0.000 0.472 169 K N 0.775 121.305 120.400 0.218 0.000 2.113 169 K HA -0.217 4.105 4.320 0.004 0.000 0.208 169 K C 1.187 177.887 176.600 0.168 0.000 1.047 169 K CA 2.165 58.567 56.287 0.191 0.000 0.928 169 K CB -0.225 32.351 32.500 0.126 0.000 0.716 169 K HN 0.420 nan 8.250 nan 0.000 0.446 170 D N -0.229 120.262 120.400 0.152 0.000 2.277 170 D HA -0.074 4.569 4.640 0.004 0.000 0.208 170 D C 1.760 178.159 176.300 0.165 0.000 0.962 170 D CA 1.132 55.212 54.000 0.134 0.000 0.865 170 D CB 0.086 40.951 40.800 0.108 0.000 0.939 170 D HN 0.325 nan 8.370 nan 0.000 0.510 171 S N -1.419 114.425 115.700 0.241 0.000 2.555 171 S HA 0.015 4.487 4.470 0.004 0.000 0.230 171 S C 0.999 175.731 174.600 0.220 0.000 0.978 171 S CA 0.221 58.575 58.200 0.258 0.000 0.934 171 S CB 0.112 63.562 63.200 0.416 0.000 0.766 171 S HN 0.129 nan 8.310 nan 0.000 0.533 172 T N -0.268 114.413 114.554 0.212 0.000 2.821 172 T HA 0.479 4.832 4.350 0.004 0.000 0.306 172 T C -0.397 174.364 174.700 0.103 0.000 1.313 172 T CA -0.835 61.365 62.100 0.168 0.000 1.012 172 T CB 1.657 70.663 68.868 0.230 0.000 1.298 172 T HN 0.073 nan 8.240 nan 0.000 0.502 173 R N 1.284 121.816 120.500 0.053 0.000 2.362 173 R HA 0.395 4.738 4.340 0.004 0.000 0.227 173 R C 0.369 176.649 176.300 -0.034 0.000 0.905 173 R CA -0.149 55.959 56.100 0.014 0.000 1.067 173 R CB 0.133 30.434 30.300 0.002 0.000 1.078 173 R HN 0.546 nan 8.270 nan 0.000 0.516 174 I N 1.720 122.251 120.570 -0.064 0.000 2.634 174 I HA -0.017 4.155 4.170 0.004 0.000 0.284 174 I C 0.709 176.747 176.117 -0.132 0.000 1.124 174 I CA -0.202 60.980 61.300 -0.197 0.000 1.417 174 I CB 0.494 38.218 38.000 -0.459 0.000 1.396 174 I HN -0.148 nan 8.210 nan 0.000 0.571 175 R N 6.863 127.270 120.500 -0.155 0.000 2.343 175 R HA 0.217 4.560 4.340 0.004 0.000 0.326 175 R C -0.830 175.442 176.300 -0.047 0.000 1.055 175 R CA -0.091 55.959 56.100 -0.083 0.000 0.961 175 R CB -0.100 30.143 30.300 -0.094 0.000 0.978 175 R HN 0.334 nan 8.270 nan 0.000 0.443 176 I N 3.913 124.508 120.570 0.042 0.000 2.532 176 I HA 0.257 4.430 4.170 0.004 0.000 0.292 176 I C 0.923 177.108 176.117 0.113 0.000 1.014 176 I CA -0.122 61.258 61.300 0.134 0.000 1.340 176 I CB 0.940 39.074 38.000 0.224 0.000 1.422 176 I HN 0.814 nan 8.210 nan 0.000 0.528 177 T N -0.158 114.480 114.554 0.140 0.000 2.910 177 T HA 0.373 4.725 4.350 0.004 0.000 0.287 177 T C 0.402 175.178 174.700 0.126 0.000 1.050 177 T CA -0.631 61.527 62.100 0.097 0.000 1.011 177 T CB 1.744 70.646 68.868 0.057 0.000 1.195 177 T HN 0.403 nan 8.240 nan 0.000 0.540 178 D N 0.506 120.954 120.400 0.079 0.000 2.392 178 D HA 0.038 4.680 4.640 0.004 0.000 0.228 178 D C 0.899 177.239 176.300 0.067 0.000 1.003 178 D CA 0.476 54.519 54.000 0.071 0.000 0.917 178 D CB -0.115 40.694 40.800 0.014 0.000 0.890 178 D HN 0.438 nan 8.370 nan 0.000 0.532 179 N N -0.168 118.589 118.700 0.094 0.000 2.268 179 N HA 0.120 4.863 4.740 0.004 0.000 0.204 179 N C 0.041 175.696 175.510 0.241 0.000 1.124 179 N CA 0.199 53.319 53.050 0.117 0.000 0.838 179 N CB 0.576 39.089 38.487 0.043 0.000 0.994 179 N HN 0.269 nan 8.380 nan 0.000 0.489 180 M N 0.056 119.830 119.600 0.290 0.000 2.593 180 M HA 0.490 4.973 4.480 0.004 0.000 0.290 180 M C -1.267 175.250 176.300 0.362 0.000 1.244 180 M CA -1.067 54.410 55.300 0.294 0.000 0.857 180 M CB 2.612 35.423 32.600 0.352 0.000 1.738 180 M HN -0.073 nan 8.290 nan 0.000 0.461 181 F N -0.109 119.921 119.950 0.133 0.000 2.645 181 F HA 0.893 5.422 4.527 0.004 0.000 0.310 181 F C -1.063 174.605 175.800 -0.219 0.000 1.102 181 F CA -1.447 56.530 58.000 -0.039 0.000 0.952 181 F CB 0.831 39.740 39.000 -0.151 0.000 1.326 181 F HN 0.892 nan 8.300 nan 0.000 0.456 182 c N 1.761 120.249 118.600 -0.187 0.000 2.719 182 c HA 1.041 5.613 4.570 0.004 0.000 0.327 182 c C -0.551 173.398 174.090 -0.236 0.000 1.238 182 c CA -0.052 55.932 56.329 -0.574 0.000 1.727 182 c CB 0.854 42.573 42.510 -1.319 0.000 2.256 182 c HN 1.667 nan 8.230 nan 0.000 0.489 183 A N 1.082 123.803 122.820 -0.164 0.000 2.547 183 A HA 0.727 5.050 4.320 0.004 0.000 0.297 183 A C -1.603 176.027 177.584 0.076 0.000 1.056 183 A CA -0.439 51.552 52.037 -0.076 0.000 0.688 183 A CB 0.626 19.566 19.000 -0.100 0.000 1.282 183 A HN 0.900 nan 8.150 nan 0.000 0.400 184 Y N 1.128 121.564 120.300 0.225 0.000 2.301 184 Y HA 0.293 4.845 4.550 0.004 0.000 0.328 184 Y C 1.518 177.582 175.900 0.273 0.000 1.242 184 Y CA 0.199 58.411 58.100 0.187 0.000 1.323 184 Y CB 1.208 39.735 38.460 0.111 0.000 1.266 184 Y HN 0.738 nan 8.280 nan 0.000 0.527 185 K N 1.340 121.982 120.400 0.403 0.000 2.459 185 K HA 0.018 4.340 4.320 0.004 0.000 0.193 185 K C -0.048 176.677 176.600 0.207 0.000 1.030 185 K CA 0.140 56.628 56.287 0.336 0.000 1.026 185 K CB -0.017 32.631 32.500 0.248 0.000 0.809 185 K HN 0.614 nan 8.250 nan 0.000 0.504 186 K N 1.106 121.280 120.400 -0.378 0.000 2.406 186 K HA -0.268 4.055 4.320 0.004 0.000 0.443 186 K C -0.112 176.247 176.600 -0.402 0.000 2.139 186 K CA 1.115 57.047 56.287 -0.591 0.000 1.603 186 K CB -0.143 31.589 32.500 -1.280 0.000 0.989 186 K HN 0.215 nan 8.250 nan 0.000 0.477 187 R N -0.367 120.038 120.500 -0.159 0.000 3.076 187 R HA 0.775 5.117 4.340 0.004 0.000 0.239 187 R C -0.266 176.166 176.300 0.221 0.000 1.392 187 R CA -0.711 55.441 56.100 0.086 0.000 1.044 187 R CB 1.978 32.300 30.300 0.037 0.000 1.389 187 R HN 0.868 nan 8.270 nan 0.000 0.498 188 G N 0.816 109.728 108.800 0.187 0.000 2.535 188 G HA2 0.233 4.195 3.960 0.004 0.000 0.662 188 G HA3 0.233 4.195 3.960 0.004 0.000 0.662 188 G C -1.985 173.016 174.900 0.167 0.000 1.417 188 G CA -0.615 44.591 45.100 0.177 0.000 0.866 188 G HN 0.596 nan 8.290 nan 0.000 0.647 189 D N -0.392 120.088 120.400 0.133 0.000 2.742 189 D HA 0.737 5.380 4.640 0.004 0.000 0.262 189 D C 0.271 176.643 176.300 0.119 0.000 1.240 189 D CA 0.669 54.749 54.000 0.133 0.000 0.752 189 D CB 1.524 42.379 40.800 0.093 0.000 1.290 189 D HN 1.288 nan 8.370 nan 0.000 0.420 190 A N 0.331 123.228 122.820 0.127 0.000 2.272 190 A HA 0.712 5.035 4.320 0.004 0.000 0.275 190 A C 0.182 177.803 177.584 0.063 0.000 1.096 190 A CA -0.127 51.971 52.037 0.100 0.000 0.822 190 A CB 0.689 19.742 19.000 0.088 0.000 1.088 190 A HN 0.694 nan 8.150 nan 0.000 0.495 191 c N -1.137 117.500 118.600 0.063 0.000 3.236 191 c HA 0.556 5.128 4.570 0.004 0.000 0.376 191 c C -0.861 173.270 174.090 0.069 0.000 2.349 191 c CA -0.564 55.801 56.329 0.060 0.000 1.235 191 c CB 0.650 43.194 42.510 0.057 0.000 2.754 191 c HN 0.905 nan 8.230 nan 0.000 0.443 192 E N 0.687 120.928 120.200 0.067 0.000 2.452 192 E HA 0.351 4.704 4.350 0.004 0.000 0.261 192 E C 0.721 177.368 176.600 0.078 0.000 0.987 192 E CA 1.273 57.717 56.400 0.074 0.000 0.926 192 E CB 0.261 29.997 29.700 0.060 0.000 0.934 192 E HN 1.406 nan 8.360 nan 0.000 0.452 193 A N 3.674 126.546 122.820 0.088 0.000 3.172 193 A HA -0.224 4.098 4.320 0.004 0.000 0.263 193 A C 0.979 178.614 177.584 0.084 0.000 1.215 193 A CA 1.286 53.367 52.037 0.073 0.000 1.065 193 A CB -1.457 17.574 19.000 0.051 0.000 1.148 193 A HN 0.571 nan 8.150 nan 0.000 0.904 194 D N 0.287 120.744 120.400 0.096 0.000 2.354 194 D HA 0.163 4.805 4.640 0.004 0.000 0.209 194 D C 0.737 177.096 176.300 0.099 0.000 1.015 194 D CA 0.894 54.956 54.000 0.103 0.000 0.867 194 D CB 0.073 40.932 40.800 0.098 0.000 0.933 194 D HN 0.524 nan 8.370 nan 0.000 0.520 195 S N -0.602 115.158 115.700 0.100 0.000 2.558 195 S HA 0.280 4.753 4.470 0.004 0.000 0.291 195 S C 1.568 176.179 174.600 0.017 0.000 1.306 195 S CA 0.896 59.142 58.200 0.078 0.000 1.056 195 S CB 0.985 64.249 63.200 0.107 0.000 0.836 195 S HN 0.477 nan 8.310 nan 0.000 0.504 196 G N 2.070 110.881 108.800 0.018 0.000 2.299 196 G HA2 -0.199 3.764 3.960 0.004 0.000 0.237 196 G HA3 -0.199 3.764 3.960 0.004 0.000 0.237 196 G C 0.462 175.433 174.900 0.119 0.000 1.027 196 G CA -0.025 45.099 45.100 0.040 0.000 0.619 196 G HN 1.173 nan 8.290 nan 0.000 0.513 197 G N 1.755 110.640 108.800 0.142 0.000 2.614 197 G HA2 0.501 4.464 3.960 0.004 0.000 0.239 197 G HA3 0.501 4.464 3.960 0.004 0.000 0.239 197 G C -1.710 173.331 174.900 0.235 0.000 1.240 197 G CA 0.176 45.389 45.100 0.188 0.000 0.842 197 G HN 0.461 nan 8.290 nan 0.000 0.584 198 P HA 0.290 nan 4.420 nan 0.000 0.286 198 P C -1.337 176.149 177.300 0.309 0.000 1.261 198 P CA -0.547 62.715 63.100 0.270 0.000 0.821 198 P CB 1.469 33.303 31.700 0.224 0.000 1.013 199 F N 4.732 124.787 119.950 0.175 0.000 2.347 199 F HA 0.394 4.924 4.527 0.004 0.000 0.366 199 F C -0.611 175.260 175.800 0.117 0.000 1.107 199 F CA -0.698 57.362 58.000 0.099 0.000 1.058 199 F CB 0.755 39.719 39.000 -0.059 0.000 1.236 199 F HN 0.170 nan 8.300 nan 0.000 0.456 200 V N 4.369 124.225 119.914 -0.097 0.000 2.881 200 V HA 0.702 4.824 4.120 0.004 0.000 0.316 200 V C -0.661 175.460 176.094 0.045 0.000 1.070 200 V CA -0.935 61.403 62.300 0.063 0.000 0.976 200 V CB 2.047 33.966 31.823 0.160 0.000 1.038 200 V HN 0.819 nan 8.190 nan 0.000 0.446 201 M N 2.715 122.418 119.600 0.171 0.000 2.393 201 M HA 0.511 4.993 4.480 0.004 0.000 0.299 201 M C -0.848 175.399 176.300 -0.089 0.000 1.103 201 M CA -0.537 54.786 55.300 0.039 0.000 0.910 201 M CB 2.615 35.220 32.600 0.007 0.000 1.659 201 M HN 0.819 nan 8.290 nan 0.000 0.445 202 K N 1.518 121.601 120.400 -0.528 0.000 2.248 202 K HA 0.344 4.666 4.320 0.004 0.000 0.281 202 K C 0.284 176.618 176.600 -0.444 0.000 1.054 202 K CA -0.153 55.565 56.287 -0.948 0.000 0.903 202 K CB 1.396 32.895 32.500 -1.668 0.000 1.077 202 K HN 0.750 nan 8.250 nan 0.000 0.474 203 S N 3.740 119.296 115.700 -0.241 0.000 2.184 203 S HA -0.121 4.352 4.470 0.004 0.000 0.159 203 S C 0.786 175.283 174.600 -0.172 0.000 1.364 203 S CA 1.019 59.141 58.200 -0.130 0.000 2.236 203 S CB -0.472 62.750 63.200 0.037 0.000 0.365 203 S HN 1.017 nan 8.310 nan 0.000 0.359 204 N N 0.741 119.434 118.700 -0.012 0.000 2.231 204 N HA -0.392 4.351 4.740 0.004 0.000 0.232 204 N C 0.275 175.773 175.510 -0.020 0.000 1.357 204 N CA 1.243 54.294 53.050 0.002 0.000 0.795 204 N CB -1.466 37.047 38.487 0.044 0.000 1.266 204 N HN 0.699 nan 8.380 nan 0.000 0.616 205 N N -1.098 117.565 118.700 -0.061 0.000 2.828 205 N HA -0.182 4.560 4.740 0.004 0.000 0.248 205 N C -0.972 174.456 175.510 -0.136 0.000 1.044 205 N CA 1.330 54.313 53.050 -0.112 0.000 0.851 205 N CB -0.599 37.848 38.487 -0.066 0.000 1.136 205 N HN 0.560 nan 8.380 nan 0.000 0.572 206 R N -0.754 119.681 120.500 -0.109 0.000 2.486 206 R HA 0.349 4.691 4.340 0.004 0.000 0.286 206 R C -0.479 175.673 176.300 -0.248 0.000 0.999 206 R CA -0.517 55.492 56.100 -0.151 0.000 0.993 206 R CB 0.583 30.742 30.300 -0.235 0.000 1.084 206 R HN 0.112 nan 8.270 nan 0.000 0.487 207 W N 1.949 123.092 121.300 -0.262 0.000 2.316 207 W HA 0.252 4.914 4.660 0.004 0.000 0.311 207 W C -0.404 175.792 176.519 -0.539 0.000 1.217 207 W CA 0.079 57.250 57.345 -0.291 0.000 1.199 207 W CB 0.476 29.748 29.460 -0.313 0.000 1.202 207 W HN 0.407 nan 8.180 nan 0.000 0.528 208 Y N 1.225 121.511 120.300 -0.023 0.000 2.409 208 Y HA 0.214 4.767 4.550 0.004 0.000 0.343 208 Y C 0.145 176.026 175.900 -0.033 0.000 0.973 208 Y CA -1.334 56.728 58.100 -0.063 0.000 1.064 208 Y CB 1.842 40.276 38.460 -0.043 0.000 1.207 208 Y HN 0.310 nan 8.280 nan 0.000 0.452 209 Q N 2.868 122.731 119.800 0.106 0.000 2.361 209 Q HA 0.206 4.548 4.340 0.004 0.000 0.250 209 Q C -0.035 176.104 176.000 0.232 0.000 1.023 209 Q CA -0.293 55.590 55.803 0.133 0.000 0.915 209 Q CB 0.736 29.523 28.738 0.081 0.000 1.238 209 Q HN 0.832 nan 8.270 nan 0.000 0.451 210 M N 2.095 121.870 119.600 0.291 0.000 2.435 210 M HA 0.296 4.778 4.480 0.004 0.000 0.265 210 M C 0.477 177.005 176.300 0.380 0.000 1.104 210 M CA 0.698 56.155 55.300 0.263 0.000 1.140 210 M CB 0.823 33.536 32.600 0.189 0.000 1.372 210 M HN 0.613 nan 8.290 nan 0.000 0.456 211 G N -1.020 108.073 108.800 0.488 0.000 2.727 211 G HA2 0.706 4.669 3.960 0.004 0.000 0.289 211 G HA3 0.706 4.669 3.960 0.004 0.000 0.289 211 G C -1.590 173.525 174.900 0.358 0.000 1.418 211 G CA -0.655 44.696 45.100 0.418 0.000 0.818 211 G HN 0.075 nan 8.290 nan 0.000 0.486 212 I N 0.456 121.197 120.570 0.285 0.000 2.499 212 I HA 0.265 4.438 4.170 0.004 0.000 0.288 212 I C -0.059 176.176 176.117 0.197 0.000 1.048 212 I CA -1.039 60.412 61.300 0.252 0.000 1.062 212 I CB 2.369 40.473 38.000 0.173 0.000 1.238 212 I HN 0.158 nan 8.210 nan 0.000 0.426 213 V N 4.817 124.846 119.914 0.190 0.000 2.509 213 V HA -0.061 4.061 4.120 0.004 0.000 0.297 213 V C 0.953 177.018 176.094 -0.048 0.000 1.014 213 V CA 0.952 63.197 62.300 -0.092 0.000 1.127 213 V CB 0.861 32.699 31.823 0.025 0.000 0.925 213 V HN 0.991 nan 8.190 nan 0.000 0.480 214 S N 5.225 120.837 115.700 -0.147 0.000 3.039 214 S HA 0.304 4.777 4.470 0.004 0.000 0.251 214 S C -0.029 174.762 174.600 0.319 0.000 1.064 214 S CA 0.005 58.313 58.200 0.179 0.000 0.822 214 S CB 0.512 63.843 63.200 0.219 0.000 0.802 214 S HN 0.878 nan 8.310 nan 0.000 0.519 215 W N -0.269 121.007 121.300 -0.040 0.000 2.937 215 W HA 0.629 5.291 4.660 0.004 0.000 0.360 215 W C -0.564 175.974 176.519 0.032 0.000 1.215 215 W CA -0.571 56.755 57.345 -0.032 0.000 1.183 215 W CB 0.335 29.752 29.460 -0.072 0.000 1.458 215 W HN 0.464 nan 8.180 nan 0.000 0.574 216 G N 0.327 109.349 108.800 0.370 0.000 2.466 216 G HA2 0.469 4.432 3.960 0.004 0.000 0.291 216 G HA3 0.469 4.432 3.960 0.004 0.000 0.291 216 G C -2.112 172.961 174.900 0.288 0.000 1.460 216 G CA -0.847 44.399 45.100 0.243 0.000 0.791 216 G HN 0.508 nan 8.290 nan 0.000 0.505 220 c N 0.429 119.050 118.600 0.035 0.000 3.202 220 c HA 0.791 5.364 4.570 0.004 0.000 0.237 220 c C 0.193 174.300 174.090 0.028 0.000 2.183 220 c CA -0.500 55.850 56.329 0.035 0.000 1.352 220 c CB -1.236 41.299 42.510 0.041 0.000 2.502 220 c HN 0.650 nan 8.230 nan 0.000 0.524 221 R N 0.269 120.756 120.500 -0.023 0.000 3.112 221 R HA 0.184 4.526 4.340 0.004 0.000 0.271 221 R C -2.062 174.194 176.300 -0.074 0.000 1.008 221 R CA -0.675 55.406 56.100 -0.032 0.000 0.903 221 R CB 0.533 30.820 30.300 -0.023 0.000 1.267 221 R HN 0.178 nan 8.270 nan 0.000 0.514 222 D N 0.763 121.132 120.400 -0.052 0.000 2.424 222 D HA 0.236 4.878 4.640 0.004 0.000 0.244 222 D C 1.329 177.563 176.300 -0.111 0.000 1.134 222 D CA 1.851 55.813 54.000 -0.064 0.000 0.881 222 D CB 1.186 41.974 40.800 -0.019 0.000 1.191 222 D HN 0.779 nan 8.370 nan 0.000 0.445 223 G N 1.571 110.263 108.800 -0.180 0.000 2.184 223 G HA2 -0.256 3.706 3.960 0.004 0.000 0.264 223 G HA3 -0.256 3.706 3.960 0.004 0.000 0.264 223 G C 0.405 175.056 174.900 -0.416 0.000 0.975 223 G CA 0.266 45.248 45.100 -0.198 0.000 0.642 223 G HN 0.416 nan 8.290 nan 0.000 0.536 224 K N -0.421 119.657 120.400 -0.538 0.000 2.156 224 K HA 0.750 5.072 4.320 0.004 0.000 0.250 224 K C -0.830 175.279 176.600 -0.818 0.000 0.955 224 K CA -0.584 55.435 56.287 -0.446 0.000 0.855 224 K CB 1.548 33.960 32.500 -0.147 0.000 1.101 224 K HN 0.200 nan 8.250 nan 0.000 0.434 225 Y N -1.473 118.838 120.300 0.017 0.000 2.576 225 Y HA 0.425 4.977 4.550 0.004 0.000 0.346 225 Y C 0.786 176.551 175.900 -0.225 0.000 1.018 225 Y CA -1.107 56.920 58.100 -0.120 0.000 1.050 225 Y CB 1.762 40.074 38.460 -0.247 0.000 1.280 225 Y HN 0.682 nan 8.280 nan 0.000 0.474 226 G N 0.956 109.713 108.800 -0.071 0.000 2.415 226 G HA2 0.458 4.421 3.960 0.004 0.000 0.269 226 G HA3 0.458 4.421 3.960 0.004 0.000 0.269 226 G C -1.446 173.078 174.900 -0.626 0.000 1.209 226 G CA -0.150 44.809 45.100 -0.235 0.000 0.835 226 G HN 0.314 nan 8.290 nan 0.000 0.534 227 F N 0.297 119.726 119.950 -0.869 0.000 2.450 227 F HA 0.568 5.098 4.527 0.004 0.000 0.332 227 F C -0.409 174.757 175.800 -1.056 0.000 1.093 227 F CA -0.369 57.033 58.000 -0.997 0.000 1.003 227 F CB 2.025 39.945 39.000 -1.800 0.000 1.151 227 F HN 0.319 nan 8.300 nan 0.000 0.474 228 Y N -0.149 119.739 120.300 -0.686 0.000 2.499 228 Y HA 0.403 4.955 4.550 0.004 0.000 0.347 228 Y C 0.111 175.710 175.900 -0.502 0.000 0.987 228 Y CA -1.435 56.249 58.100 -0.693 0.000 1.044 228 Y CB 1.663 39.352 38.460 -1.284 0.000 1.245 228 Y HN 0.399 nan 8.280 nan 0.000 0.461 229 T N 2.588 117.119 114.554 -0.039 0.000 2.834 229 T HA -0.031 4.322 4.350 0.004 0.000 0.298 229 T C -0.198 174.616 174.700 0.189 0.000 0.966 229 T CA -0.096 62.065 62.100 0.101 0.000 1.141 229 T CB -0.174 68.773 68.868 0.132 0.000 0.905 229 T HN 0.457 nan 8.240 nan 0.000 0.535 230 H N 4.576 123.765 119.070 0.199 0.000 3.157 230 H HA 0.155 4.713 4.556 0.004 0.000 0.260 230 H C 1.014 176.502 175.328 0.268 0.000 1.232 230 H CA -0.577 55.685 56.048 0.356 0.000 1.488 230 H CB -0.147 29.811 29.762 0.326 0.000 1.548 230 H HN 0.392 nan 8.280 nan 0.000 0.487 231 V N 5.990 126.178 119.914 0.456 0.000 2.287 231 V HA -0.299 3.823 4.120 0.004 0.000 0.248 231 V C 2.219 178.546 176.094 0.389 0.000 1.053 231 V CA 1.972 64.495 62.300 0.371 0.000 1.027 231 V CB -0.912 31.099 31.823 0.313 0.000 0.646 231 V HN 0.603 nan 8.190 nan 0.000 0.447 232 F N 1.238 121.410 119.950 0.369 0.000 2.126 232 F HA -0.181 4.349 4.527 0.005 0.000 0.299 232 F C 2.594 178.510 175.800 0.195 0.000 1.096 232 F CA 1.703 59.863 58.000 0.267 0.000 1.255 232 F CB -0.381 38.775 39.000 0.260 0.000 0.997 232 F HN -0.031 nan 8.300 nan 0.000 0.479 233 R N 0.063 120.585 120.500 0.036 0.000 2.200 233 R HA -0.090 4.253 4.340 0.004 0.000 0.234 233 R C 1.483 177.707 176.300 -0.126 0.000 1.127 233 R CA 1.247 57.208 56.100 -0.232 0.000 0.989 233 R CB -0.483 29.610 30.300 -0.344 0.000 0.869 233 R HN 0.369 nan 8.270 nan 0.000 0.459 234 L N -0.053 121.179 121.223 0.015 0.000 2.910 234 L HA 0.162 4.505 4.340 0.004 0.000 0.252 234 L C 1.853 178.815 176.870 0.154 0.000 1.195 234 L CA -0.111 54.799 54.840 0.117 0.000 1.003 234 L CB 0.213 42.380 42.059 0.180 0.000 1.328 234 L HN -0.040 nan 8.230 nan 0.000 0.540 235 K N 0.961 121.353 120.400 -0.014 0.000 2.147 235 K HA -0.146 4.176 4.320 0.004 0.000 0.205 235 K C 1.831 178.424 176.600 -0.012 0.000 1.049 235 K CA 1.239 57.520 56.287 -0.011 0.000 0.936 235 K CB 0.233 32.668 32.500 -0.108 0.000 0.722 235 K HN 0.248 nan 8.250 nan 0.000 0.446 236 K N -0.574 119.812 120.400 -0.025 0.000 2.057 236 K HA -0.205 4.117 4.320 0.004 0.000 0.207 236 K C 1.812 178.431 176.600 0.032 0.000 1.049 236 K CA 1.681 57.962 56.287 -0.010 0.000 0.931 236 K CB -0.284 32.213 32.500 -0.005 0.000 0.714 236 K HN 0.321 nan 8.250 nan 0.000 0.440 237 W N 1.951 123.225 121.300 -0.043 0.000 2.358 237 W HA -0.123 4.539 4.660 0.003 0.000 0.303 237 W C 1.513 177.970 176.519 -0.103 0.000 1.208 237 W CA 1.173 58.480 57.345 -0.063 0.000 1.274 237 W CB -0.183 29.276 29.460 -0.002 0.000 1.138 237 W HN -0.089 nan 8.180 nan 0.000 0.515 238 I N 0.599 121.102 120.570 -0.112 0.000 2.179 238 I HA -0.372 3.801 4.170 0.004 0.000 0.242 238 I C 2.564 178.393 176.117 -0.480 0.000 1.088 238 I CA 1.738 62.798 61.300 -0.399 0.000 1.357 238 I CB -0.794 37.147 38.000 -0.100 0.000 1.051 238 I HN 0.115 nan 8.210 nan 0.000 0.409 239 Q N 0.678 120.308 119.800 -0.283 0.000 2.030 239 Q HA -0.288 4.055 4.340 0.004 0.000 0.204 239 Q C 2.277 178.093 176.000 -0.307 0.000 0.986 239 Q CA 1.844 57.495 55.803 -0.253 0.000 0.843 239 Q CB -0.232 28.422 28.738 -0.140 0.000 0.904 239 Q HN 0.366 nan 8.270 nan 0.000 0.420 240 K N 0.326 120.551 120.400 -0.291 0.000 2.044 240 K HA -0.193 4.129 4.320 0.004 0.000 0.210 240 K C 1.980 178.343 176.600 -0.395 0.000 1.049 240 K CA 1.503 57.625 56.287 -0.275 0.000 0.927 240 K CB -0.057 32.319 32.500 -0.206 0.000 0.713 240 K HN 0.025 nan 8.250 nan 0.000 0.443 241 V N 1.298 120.808 119.914 -0.674 0.000 2.307 241 V HA -0.245 3.877 4.120 0.004 0.000 0.245 241 V C 2.262 177.919 176.094 -0.729 0.000 1.045 241 V CA 1.820 63.640 62.300 -0.800 0.000 1.024 241 V CB -0.297 30.774 31.823 -1.253 0.000 0.651 241 V HN 0.338 nan 8.190 nan 0.000 0.449 242 I N 0.062 120.127 120.570 -0.842 0.000 2.315 242 I HA -0.184 3.988 4.170 0.004 0.000 0.248 242 I C 1.896 177.835 176.117 -0.297 0.000 1.117 242 I CA 1.456 62.252 61.300 -0.840 0.000 1.404 242 I CB -0.389 36.993 38.000 -1.029 0.000 1.071 242 I HN 0.346 nan 8.210 nan 0.000 0.419 243 D N -0.056 120.190 120.400 -0.257 0.000 2.355 243 D HA -0.101 4.541 4.640 0.004 0.000 0.218 243 D C 1.812 178.062 176.300 -0.084 0.000 1.004 243 D CA 0.504 54.428 54.000 -0.126 0.000 0.880 243 D CB 0.287 41.014 40.800 -0.122 0.000 0.911 243 D HN 0.382 nan 8.370 nan 0.000 0.528 244 Q N 0.020 119.760 119.800 -0.100 0.000 1.909 244 Q HA -0.006 4.336 4.340 0.004 0.000 0.209 244 Q C 0.814 176.838 176.000 0.040 0.000 0.974 244 Q CA 0.160 55.939 55.803 -0.040 0.000 0.851 244 Q CB -0.206 28.494 28.738 -0.063 0.000 0.904 244 Q HN 0.143 nan 8.270 nan 0.000 0.445 245 F N 0.000 119.923 119.950 -0.045 0.000 2.286 245 F HA 0.000 4.529 4.527 0.003 0.000 0.279 245 F CA 0.000 58.040 58.000 0.067 0.000 1.383 245 F CB 0.000 39.099 39.000 0.165 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574