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 1zrk_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQS EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYT DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 0.000 176.152 176.117 0.058 0.000 1.063 16 I CA 0.000 61.328 61.300 0.047 0.000 1.566 16 I CB 0.000 38.005 38.000 0.008 0.000 1.214 17 V N 3.585 123.534 119.914 0.058 0.000 2.472 17 V HA 0.691 4.811 4.120 -0.000 0.000 0.290 17 V C 1.117 177.233 176.094 0.036 0.000 1.037 17 V CA 0.426 62.756 62.300 0.051 0.000 0.908 17 V CB 1.360 33.215 31.823 0.054 0.000 0.985 17 V HN 1.149 nan 8.190 nan 0.000 0.454 18 G N 3.352 112.166 108.800 0.023 0.000 2.179 18 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.257 18 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.257 18 G C 0.438 175.350 174.900 0.020 0.000 1.010 18 G CA 0.257 45.360 45.100 0.006 0.000 0.736 18 G HN 1.333 nan 8.290 nan 0.000 0.513 19 G N -1.414 107.410 108.800 0.040 0.000 2.753 19 G HA2 0.957 4.917 3.960 -0.000 0.000 0.285 19 G HA3 0.957 4.917 3.960 -0.000 0.000 0.285 19 G C 0.136 175.079 174.900 0.072 0.000 1.344 19 G CA 0.642 45.784 45.100 0.070 0.000 1.050 19 G HN 1.385 nan 8.290 nan 0.000 0.532 20 T N -3.709 110.906 114.554 0.102 0.000 2.864 20 T HA 0.704 5.054 4.350 -0.000 0.000 0.289 20 T C -0.004 174.738 174.700 0.070 0.000 1.082 20 T CA -0.065 62.085 62.100 0.084 0.000 1.009 20 T CB 1.364 70.296 68.868 0.106 0.000 1.234 20 T HN 1.307 nan 8.240 nan 0.000 0.526 21 A N 1.462 124.311 122.820 0.049 0.000 2.477 21 A HA 0.577 4.897 4.320 -0.000 0.000 0.246 21 A C 0.644 178.251 177.584 0.038 0.000 1.078 21 A CA -0.445 51.610 52.037 0.030 0.000 0.770 21 A CB -0.513 18.501 19.000 0.023 0.000 1.011 21 A HN 0.816 nan 8.150 nan 0.000 0.494 22 S N 0.450 116.169 115.700 0.033 0.000 2.617 22 S HA 0.401 4.871 4.470 -0.000 0.000 0.269 22 S C 0.300 174.878 174.600 -0.036 0.000 1.292 22 S CA -0.623 57.608 58.200 0.051 0.000 1.010 22 S CB 1.141 64.434 63.200 0.155 0.000 0.944 22 S HN 0.568 nan 8.310 nan 0.000 0.536 23 V N 2.266 122.105 119.914 -0.124 0.000 2.686 23 V HA 0.297 4.417 4.120 -0.000 0.000 0.295 23 V C 0.791 176.789 176.094 -0.161 0.000 1.057 23 V CA -0.617 61.599 62.300 -0.140 0.000 1.012 23 V CB 0.955 32.664 31.823 -0.190 0.000 1.006 23 V HN 0.741 nan 8.190 nan 0.000 0.477 24 R N 2.401 122.837 120.500 -0.106 0.000 2.522 24 R HA 0.324 4.664 4.340 -0.000 0.000 0.284 24 R C 1.242 177.452 176.300 -0.151 0.000 1.032 24 R CA 1.141 57.187 56.100 -0.090 0.000 1.049 24 R CB -0.061 30.212 30.300 -0.045 0.000 0.956 24 R HN 1.134 nan 8.270 nan 0.000 0.422 25 G N 3.011 111.712 108.800 -0.165 0.000 2.179 25 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 25 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 25 G C 0.664 175.324 174.900 -0.400 0.000 0.977 25 G CA 0.583 45.552 45.100 -0.219 0.000 0.641 25 G HN 0.785 nan 8.290 nan 0.000 0.533 26 E N -0.817 119.058 120.200 -0.541 0.000 2.204 26 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 26 E C 0.714 176.435 176.600 -1.465 0.000 0.990 26 E CA 0.991 56.803 56.400 -0.980 0.000 0.821 26 E CB -0.065 28.977 29.700 -1.096 0.000 0.750 26 E HN 0.735 nan 8.360 nan 0.000 0.477 27 W N 0.472 121.314 121.300 -0.763 0.000 1.683 27 W HA 0.318 4.978 4.660 -0.000 0.000 0.295 27 W C -1.950 173.888 176.519 -1.134 0.000 0.865 27 W CA -1.596 54.976 57.345 -1.287 0.000 2.079 27 W CB 1.125 30.009 29.460 -0.959 0.000 2.263 27 W HN 0.011 nan 8.180 nan 0.000 0.427 28 P HA -0.210 nan 4.420 nan 0.000 0.224 28 P C 0.727 177.950 177.300 -0.128 0.000 1.142 28 P CA 1.644 64.547 63.100 -0.329 0.000 0.778 28 P CB 0.002 31.586 31.700 -0.194 0.000 0.764 29 W N -0.450 120.861 121.300 0.020 0.000 3.077 29 W HA 0.377 5.037 4.660 0.000 0.000 0.266 29 W C 0.736 177.300 176.519 0.075 0.000 1.300 29 W CA -0.528 56.833 57.345 0.027 0.000 1.586 29 W CB -1.291 28.169 29.460 -0.000 0.000 1.103 29 W HN -0.142 nan 8.180 nan 0.000 0.652 30 Q N 2.959 122.740 119.800 -0.032 0.000 2.314 30 Q HA 0.371 4.711 4.340 -0.000 0.000 0.258 30 Q C -0.260 175.882 176.000 0.237 0.000 0.954 30 Q CA -0.265 55.600 55.803 0.103 0.000 0.890 30 Q CB 1.289 29.991 28.738 -0.061 0.000 1.210 30 Q HN 0.230 nan 8.270 nan 0.000 0.410 31 V N 0.428 120.532 119.914 0.318 0.000 3.040 31 V HA 0.787 4.907 4.120 -0.000 0.000 0.312 31 V C -0.620 175.740 176.094 0.444 0.000 1.115 31 V CA -0.594 61.911 62.300 0.342 0.000 0.998 31 V CB 1.962 33.919 31.823 0.224 0.000 1.042 31 V HN 0.790 nan 8.190 nan 0.000 0.433 32 T N 3.312 118.050 114.554 0.308 0.000 2.772 32 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 32 T C -0.948 173.900 174.700 0.246 0.000 0.994 32 T CA -0.367 61.876 62.100 0.238 0.000 0.951 32 T CB 0.733 69.429 68.868 -0.287 0.000 0.933 32 T HN 1.015 nan 8.240 nan 0.000 0.447 33 L N 7.047 128.384 121.223 0.191 0.000 2.260 33 L HA 0.491 4.831 4.340 -0.000 0.000 0.289 33 L C -0.278 176.682 176.870 0.150 0.000 1.057 33 L CA -0.057 54.855 54.840 0.121 0.000 0.811 33 L CB 0.228 42.306 42.059 0.032 0.000 1.184 33 L HN 0.758 nan 8.230 nan 0.000 0.429 34 H N 2.368 121.435 119.070 -0.005 0.000 2.567 34 H HA 0.431 4.987 4.556 -0.000 0.000 0.345 34 H C -0.650 174.642 175.328 -0.060 0.000 1.169 34 H CA -0.869 55.162 56.048 -0.028 0.000 1.227 34 H CB 2.026 31.832 29.762 0.073 0.000 1.607 34 H HN 0.569 nan 8.280 nan 0.000 0.534 35 T N 0.612 115.184 114.554 0.029 0.000 2.885 35 T HA 0.170 4.520 4.350 -0.000 0.000 0.285 35 T C -0.249 174.443 174.700 -0.013 0.000 1.019 35 T CA -0.861 61.232 62.100 -0.012 0.000 1.010 35 T CB 0.801 69.648 68.868 -0.035 0.000 1.022 35 T HN 0.709 nan 8.240 nan 0.000 0.466 36 T N 3.405 117.943 114.554 -0.026 0.000 3.151 36 T HA 0.536 4.886 4.350 -0.000 0.000 0.332 36 T C 0.118 174.804 174.700 -0.022 0.000 1.245 36 T CA -0.721 61.362 62.100 -0.029 0.000 1.019 36 T CB -0.694 68.143 68.868 -0.052 0.000 1.109 36 T HN 1.131 nan 8.240 nan 0.000 0.621 37 R N -0.277 120.131 120.500 -0.154 0.000 3.379 37 R HA -0.202 4.138 4.340 -0.000 0.000 0.456 37 R C -1.085 174.861 176.300 -0.590 0.000 0.806 37 R CA -0.437 55.485 56.100 -0.298 0.000 1.389 37 R CB -1.561 28.656 30.300 -0.139 0.000 2.121 37 R HN 0.786 nan 8.270 nan 0.000 0.499 38 H N 1.173 119.780 119.070 -0.772 0.000 2.848 38 H HA 0.311 4.867 4.556 -0.000 0.000 0.341 38 H C 0.701 175.902 175.328 -0.212 0.000 1.060 38 H CA 0.651 56.328 56.048 -0.619 0.000 1.444 38 H CB 1.045 30.599 29.762 -0.347 0.000 1.446 38 H HN 0.497 nan 8.280 nan 0.000 0.583 39 L N 3.422 124.244 121.223 -0.669 0.000 2.586 39 L HA 0.371 4.711 4.340 -0.000 0.000 0.204 39 L C -0.379 176.207 176.870 -0.473 0.000 1.053 39 L CA 0.705 55.306 54.840 -0.399 0.000 0.856 39 L CB 0.533 42.468 42.059 -0.207 0.000 1.192 39 L HN 0.697 nan 8.230 nan 0.000 0.484 40 c N -1.648 116.581 118.600 -0.619 0.000 3.295 40 c HA 0.720 5.290 4.570 -0.000 0.000 0.341 40 c C 0.405 174.501 174.090 0.010 0.000 1.418 40 c CA -0.680 55.509 56.329 -0.233 0.000 1.240 40 c CB 0.986 43.417 42.510 -0.131 0.000 1.562 40 c HN 0.525 nan 8.230 nan 0.000 0.457 41 G N -0.228 108.699 108.800 0.211 0.000 2.535 41 G HA2 0.750 4.710 3.960 -0.000 0.000 0.303 41 G HA3 0.750 4.710 3.960 -0.000 0.000 0.303 41 G C -0.257 174.760 174.900 0.196 0.000 1.237 41 G CA 0.308 45.601 45.100 0.322 0.000 0.986 41 G HN 1.478 nan 8.290 nan 0.000 0.494 42 G N -1.804 107.128 108.800 0.221 0.000 2.576 42 G HA2 0.518 4.478 3.960 -0.000 0.000 0.290 42 G HA3 0.518 4.478 3.960 -0.000 0.000 0.290 42 G C -1.381 173.642 174.900 0.205 0.000 1.442 42 G CA -0.318 44.886 45.100 0.174 0.000 0.792 42 G HN 0.828 nan 8.290 nan 0.000 0.491 43 S N -0.340 115.474 115.700 0.190 0.000 2.557 43 S HA 0.522 4.992 4.470 -0.000 0.000 0.291 43 S C -0.121 174.598 174.600 0.198 0.000 1.116 43 S CA -0.453 57.886 58.200 0.232 0.000 0.992 43 S CB 1.313 64.632 63.200 0.199 0.000 1.028 43 S HN 0.540 nan 8.310 nan 0.000 0.484 44 I N 4.153 124.857 120.570 0.224 0.000 2.452 44 I HA 0.187 4.357 4.170 -0.000 0.000 0.287 44 I C 1.046 177.257 176.117 0.156 0.000 1.079 44 I CA 0.162 61.569 61.300 0.179 0.000 1.387 44 I CB 0.414 38.519 38.000 0.175 0.000 1.404 44 I HN 0.736 nan 8.210 nan 0.000 0.522 45 I N 2.311 122.979 120.570 0.164 0.000 4.403 45 I HA 0.563 4.733 4.170 -0.000 0.000 0.331 45 I C 0.655 176.872 176.117 0.166 0.000 1.327 45 I CA -0.158 61.215 61.300 0.121 0.000 1.175 45 I CB 0.678 38.739 38.000 0.100 0.000 1.165 45 I HN 0.524 nan 8.210 nan 0.000 0.413 46 G N 0.328 109.292 108.800 0.273 0.000 2.660 46 G HA2 0.198 4.158 3.960 -0.000 0.000 0.290 46 G HA3 0.198 4.158 3.960 -0.000 0.000 0.290 46 G C -0.395 174.718 174.900 0.355 0.000 1.432 46 G CA -0.463 44.851 45.100 0.356 0.000 0.807 46 G HN -0.105 nan 8.290 nan 0.000 0.485 47 N N -0.448 118.420 118.700 0.280 0.000 2.258 47 N HA -0.105 4.635 4.740 -0.000 0.000 0.187 47 N C 0.974 176.428 175.510 -0.094 0.000 1.012 47 N CA 1.697 54.754 53.050 0.012 0.000 0.870 47 N CB 0.066 38.491 38.487 -0.103 0.000 0.977 47 N HN 0.780 nan 8.380 nan 0.000 0.434 52 I N 4.079 124.810 120.570 0.268 0.000 2.433 52 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 52 I C -0.620 175.621 176.117 0.206 0.000 1.001 52 I CA -1.088 60.323 61.300 0.185 0.000 1.119 52 I CB 1.426 39.493 38.000 0.112 0.000 1.289 52 I HN 0.310 nan 8.210 nan 0.000 0.438 53 L N 6.164 127.491 121.223 0.173 0.000 2.282 53 L HA 0.644 4.984 4.340 -0.000 0.000 0.288 53 L C 0.093 177.030 176.870 0.112 0.000 1.033 53 L CA 0.651 55.583 54.840 0.152 0.000 0.807 53 L CB 1.421 43.560 42.059 0.133 0.000 1.209 53 L HN 0.808 nan 8.230 nan 0.000 0.423 54 T N 3.043 117.645 114.554 0.079 0.000 2.618 54 T HA 0.835 5.185 4.350 -0.000 0.000 0.293 54 T C -1.303 173.370 174.700 -0.044 0.000 1.093 54 T CA -0.048 62.069 62.100 0.028 0.000 1.061 54 T CB 1.134 70.015 68.868 0.023 0.000 1.498 54 T HN 0.779 nan 8.240 nan 0.000 0.494 55 A N 0.464 123.217 122.820 -0.112 0.000 2.309 55 A HA 0.748 5.068 4.320 -0.000 0.000 0.298 55 A C 1.390 178.789 177.584 -0.308 0.000 1.165 55 A CA 0.197 52.112 52.037 -0.203 0.000 0.821 55 A CB 0.484 19.340 19.000 -0.240 0.000 1.102 55 A HN 1.168 nan 8.150 nan 0.000 0.500 56 A N 1.382 123.961 122.820 -0.401 0.000 1.902 56 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 56 A C 1.819 179.100 177.584 -0.505 0.000 1.181 56 A CA 1.785 53.471 52.037 -0.586 0.000 0.623 56 A CB -1.063 17.224 19.000 -1.188 0.000 0.818 56 A HN 1.116 nan 8.150 nan 0.000 0.443 57 H N -1.497 117.350 119.070 -0.372 0.000 2.543 57 H HA -0.070 4.486 4.556 -0.000 0.000 0.286 57 H C 0.546 175.861 175.328 -0.021 0.000 1.037 57 H CA 1.149 57.178 56.048 -0.030 0.000 1.250 57 H CB -0.986 28.837 29.762 0.103 0.000 1.373 57 H HN 0.327 nan 8.280 nan 0.000 0.580 58 c N 3.195 121.496 118.600 -0.498 0.000 3.849 58 c HA 0.249 4.819 4.570 -0.000 0.000 0.555 58 c C 0.123 174.139 174.090 -0.123 0.000 1.046 58 c CA 0.116 56.253 56.329 -0.320 0.000 1.071 58 c CB -2.560 39.768 42.510 -0.304 0.000 1.363 58 c HN 0.509 nan 8.230 nan 0.000 0.633 59 V N 1.664 121.590 119.914 0.020 0.000 2.781 59 V HA -0.074 4.046 4.120 -0.000 0.000 0.407 59 V C 0.507 176.613 176.094 0.019 0.000 0.687 59 V CA -0.275 62.033 62.300 0.013 0.000 1.935 59 V CB -0.864 30.963 31.823 0.006 0.000 2.447 59 V HN 0.697 nan 8.190 nan 0.000 0.480 60 E N 1.325 121.535 120.200 0.017 0.000 2.250 60 E HA 0.143 4.493 4.350 -0.000 0.000 0.192 60 E C 0.879 177.490 176.600 0.018 0.000 0.986 60 E CA 1.014 57.426 56.400 0.019 0.000 0.849 60 E CB 0.776 30.485 29.700 0.016 0.000 0.797 60 E HN 0.607 nan 8.360 nan 0.000 0.482 61 S N -0.496 115.212 115.700 0.014 0.000 2.549 61 S HA 0.282 4.752 4.470 -0.000 0.000 0.280 61 S C -2.419 172.187 174.600 0.010 0.000 1.109 61 S CA -1.634 56.574 58.200 0.013 0.000 0.905 61 S CB 1.512 64.718 63.200 0.010 0.000 1.081 61 S HN -0.262 nan 8.310 nan 0.000 0.477 62 P HA 0.116 nan 4.420 nan 0.000 0.229 62 P C 0.571 177.876 177.300 0.007 0.000 1.160 62 P CA 0.643 63.749 63.100 0.011 0.000 0.777 62 P CB 0.098 31.806 31.700 0.013 0.000 0.814 63 K N 0.157 120.561 120.400 0.007 0.000 2.362 63 K HA -0.029 4.291 4.320 -0.000 0.000 0.200 63 K C 1.714 178.309 176.600 -0.007 0.000 1.046 63 K CA 1.008 57.299 56.287 0.007 0.000 0.952 63 K CB -0.444 32.061 32.500 0.009 0.000 0.753 63 K HN 0.347 nan 8.250 nan 0.000 0.466 64 I N -1.771 118.791 120.570 -0.014 0.000 3.793 64 I HA 0.130 4.300 4.170 -0.000 0.000 0.315 64 I C 0.014 176.106 176.117 -0.043 0.000 1.275 64 I CA -0.191 61.092 61.300 -0.028 0.000 1.214 64 I CB 0.051 38.040 38.000 -0.018 0.000 1.018 64 I HN -0.130 nan 8.210 nan 0.000 0.439 65 L N 2.148 123.349 121.223 -0.037 0.000 2.343 65 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 65 L C -0.064 176.752 176.870 -0.090 0.000 1.056 65 L CA -0.491 54.325 54.840 -0.039 0.000 0.804 65 L CB 1.298 43.350 42.059 -0.011 0.000 1.203 65 L HN 0.186 nan 8.230 nan 0.000 0.440 66 R N 1.663 122.095 120.500 -0.115 0.000 2.564 66 R HA 0.562 4.902 4.340 -0.000 0.000 0.284 66 R C -1.620 174.575 176.300 -0.174 0.000 1.031 66 R CA -0.690 55.246 56.100 -0.272 0.000 0.904 66 R CB 2.681 32.591 30.300 -0.650 0.000 1.199 66 R HN 0.281 nan 8.270 nan 0.000 0.443 67 V N 4.052 123.899 119.914 -0.112 0.000 2.384 67 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 67 V C -1.062 175.008 176.094 -0.041 0.000 1.020 67 V CA -0.672 61.628 62.300 -0.000 0.000 0.850 67 V CB 1.183 33.064 31.823 0.097 0.000 0.987 67 V HN 0.589 nan 8.190 nan 0.000 0.436 68 Y N 2.836 123.194 120.300 0.097 0.000 2.335 68 Y HA 0.581 5.131 4.550 -0.000 0.000 0.338 68 Y C 0.725 176.718 175.900 0.155 0.000 0.977 68 Y CA -0.415 57.748 58.100 0.104 0.000 1.114 68 Y CB 2.064 40.456 38.460 -0.112 0.000 1.182 68 Y HN 0.699 nan 8.280 nan 0.000 0.463 69 S N 0.526 116.448 115.700 0.370 0.000 2.664 69 S HA 0.693 5.163 4.470 -0.000 0.000 0.304 69 S C 0.743 175.493 174.600 0.250 0.000 1.099 69 S CA -0.401 57.972 58.200 0.287 0.000 1.003 69 S CB 1.541 64.901 63.200 0.265 0.000 1.092 69 S HN 1.405 nan 8.310 nan 0.000 0.525 70 G N 0.380 109.296 108.800 0.194 0.000 2.225 70 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.267 70 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.267 70 G C -0.153 174.839 174.900 0.153 0.000 1.024 70 G CA 0.249 45.435 45.100 0.145 0.000 0.784 70 G HN 0.682 nan 8.290 nan 0.000 0.507 71 I N -0.137 120.563 120.570 0.217 0.000 2.359 71 I HA 0.406 4.576 4.170 -0.000 0.000 0.294 71 I C 1.114 177.453 176.117 0.369 0.000 0.987 71 I CA -0.737 60.702 61.300 0.232 0.000 1.225 71 I CB 1.379 39.471 38.000 0.153 0.000 1.366 71 I HN 0.094 nan 8.210 nan 0.000 0.466 72 L N 6.944 128.329 121.223 0.269 0.000 2.347 72 L HA 0.325 4.665 4.340 -0.000 0.000 0.196 72 L C 0.301 177.414 176.870 0.406 0.000 1.072 72 L CA 1.220 56.223 54.840 0.272 0.000 0.817 72 L CB 0.043 42.175 42.059 0.122 0.000 1.029 72 L HN 0.580 nan 8.230 nan 0.000 0.478 73 N N -0.372 118.481 118.700 0.254 0.000 2.372 73 N HA 0.220 4.960 4.740 -0.000 0.000 0.291 73 N C 0.208 175.755 175.510 0.062 0.000 1.024 73 N CA -0.540 52.634 53.050 0.207 0.000 0.873 73 N CB 1.264 39.814 38.487 0.106 0.000 1.206 73 N HN 0.077 nan 8.380 nan 0.000 0.486 74 Q N 0.380 120.160 119.800 -0.032 0.000 2.234 74 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 74 Q C 1.551 177.482 176.000 -0.115 0.000 0.980 74 Q CA 0.970 56.654 55.803 -0.198 0.000 0.869 74 Q CB -0.234 28.366 28.738 -0.230 0.000 0.912 74 Q HN 0.642 nan 8.270 nan 0.000 0.436 75 S N 0.706 116.377 115.700 -0.048 0.000 2.442 75 S HA -0.156 4.314 4.470 -0.000 0.000 0.236 75 S C 1.510 176.081 174.600 -0.047 0.000 1.007 75 S CA 0.948 59.126 58.200 -0.037 0.000 0.965 75 S CB 0.070 63.265 63.200 -0.008 0.000 0.773 75 S HN 0.387 nan 8.310 nan 0.000 0.504 76 E N 0.155 120.324 120.200 -0.051 0.000 2.204 76 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 76 E C 0.091 176.632 176.600 -0.098 0.000 0.989 76 E CA 0.485 56.856 56.400 -0.049 0.000 0.824 76 E CB -0.023 29.662 29.700 -0.025 0.000 0.756 76 E HN 0.562 nan 8.360 nan 0.000 0.477 77 I N 1.570 122.028 120.570 -0.187 0.000 2.379 77 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 77 I C 0.126 176.142 176.117 -0.169 0.000 1.063 77 I CA -0.437 60.677 61.300 -0.310 0.000 1.351 77 I CB 0.812 38.431 38.000 -0.636 0.000 1.410 77 I HN -0.012 nan 8.210 nan 0.000 0.505 78 A N 5.098 127.863 122.820 -0.091 0.000 2.483 78 A HA 0.469 4.789 4.320 -0.000 0.000 0.286 78 A C 0.669 178.267 177.584 0.023 0.000 1.207 78 A CA -0.562 51.458 52.037 -0.028 0.000 0.764 78 A CB 0.930 19.923 19.000 -0.012 0.000 1.341 78 A HN 0.697 nan 8.150 nan 0.000 0.428 79 E N 0.135 120.356 120.200 0.035 0.000 2.204 79 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 79 E C -0.469 176.186 176.600 0.091 0.000 0.990 79 E CA 1.268 57.708 56.400 0.066 0.000 0.821 79 E CB -0.092 29.634 29.700 0.044 0.000 0.750 79 E HN 0.654 nan 8.360 nan 0.000 0.477 80 D N 0.892 121.330 120.400 0.064 0.000 2.500 80 D HA 0.056 4.696 4.640 -0.000 0.000 0.219 80 D C -0.720 175.621 176.300 0.069 0.000 1.137 80 D CA -0.419 53.615 54.000 0.057 0.000 0.946 80 D CB 0.620 41.437 40.800 0.028 0.000 1.022 80 D HN -0.108 nan 8.370 nan 0.000 0.518 81 S N 0.841 116.583 115.700 0.071 0.000 2.542 81 S HA 0.860 5.330 4.470 -0.000 0.000 0.293 81 S C -0.520 173.999 174.600 -0.135 0.000 1.089 81 S CA -0.974 57.139 58.200 -0.144 0.000 0.961 81 S CB 1.314 64.362 63.200 -0.254 0.000 1.062 81 S HN 0.451 nan 8.310 nan 0.000 0.483 82 F N -1.418 118.287 119.950 -0.408 0.000 2.715 82 F HA 0.854 5.381 4.527 -0.000 0.000 0.318 82 F C -1.922 173.494 175.800 -0.639 0.000 1.141 82 F CA -2.041 55.572 58.000 -0.644 0.000 0.950 82 F CB 0.609 39.022 39.000 -0.979 0.000 1.374 82 F HN 0.458 nan 8.300 nan 0.000 0.477 83 F N 1.325 121.245 119.950 -0.049 0.000 2.427 83 F HA 0.673 5.200 4.527 -0.000 0.000 0.346 83 F C 0.877 176.735 175.800 0.097 0.000 1.120 83 F CA -0.814 57.155 58.000 -0.052 0.000 1.033 83 F CB 1.562 40.524 39.000 -0.063 0.000 1.126 83 F HN 0.835 nan 8.300 nan 0.000 0.462 84 G N 1.719 110.639 108.800 0.200 0.000 2.539 84 G HA2 0.462 4.422 3.960 -0.000 0.000 0.258 84 G HA3 0.462 4.422 3.960 -0.000 0.000 0.258 84 G C -1.044 173.916 174.900 0.099 0.000 1.202 84 G CA -0.481 44.732 45.100 0.189 0.000 0.851 84 G HN 0.458 nan 8.290 nan 0.000 0.556 85 V N 1.280 121.229 119.914 0.058 0.000 2.370 85 V HA 0.198 4.318 4.120 -0.000 0.000 0.283 85 V C 1.077 177.168 176.094 -0.005 0.000 1.023 85 V CA -0.298 62.010 62.300 0.013 0.000 0.857 85 V CB 1.290 33.121 31.823 0.014 0.000 0.985 85 V HN 0.998 nan 8.190 nan 0.000 0.443 86 Q N 3.536 123.312 119.800 -0.040 0.000 2.212 86 Q HA 0.126 4.466 4.340 -0.000 0.000 0.199 86 Q C 0.571 176.555 176.000 -0.026 0.000 0.950 86 Q CA 0.984 56.761 55.803 -0.042 0.000 0.863 86 Q CB 0.615 29.304 28.738 -0.081 0.000 0.944 86 Q HN 0.817 nan 8.270 nan 0.000 0.465 87 E N -0.215 119.970 120.200 -0.026 0.000 2.363 87 E HA 0.322 4.672 4.350 -0.000 0.000 0.281 87 E C -1.636 174.993 176.600 0.048 0.000 0.953 87 E CA -0.412 55.997 56.400 0.015 0.000 0.778 87 E CB 1.492 31.208 29.700 0.027 0.000 1.220 87 E HN 0.170 nan 8.360 nan 0.000 0.431 88 I N 5.120 125.728 120.570 0.064 0.000 2.339 88 I HA 0.372 4.542 4.170 -0.000 0.000 0.290 88 I C -0.318 175.868 176.117 0.116 0.000 0.994 88 I CA -0.603 60.747 61.300 0.084 0.000 1.191 88 I CB 1.141 39.176 38.000 0.059 0.000 1.343 88 I HN 0.402 nan 8.210 nan 0.000 0.458 89 I N 7.669 128.338 120.570 0.165 0.000 2.390 89 I HA 0.404 4.574 4.170 -0.000 0.000 0.283 89 I C -0.289 175.992 176.117 0.274 0.000 1.016 89 I CA -0.324 61.093 61.300 0.195 0.000 1.151 89 I CB 1.141 39.244 38.000 0.172 0.000 1.293 89 I HN 0.395 nan 8.210 nan 0.000 0.458 90 I N 5.074 125.784 120.570 0.233 0.000 2.359 90 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 90 I C 0.584 176.886 176.117 0.308 0.000 0.987 90 I CA -0.759 60.667 61.300 0.211 0.000 1.225 90 I CB 1.095 39.164 38.000 0.117 0.000 1.366 90 I HN 0.515 nan 8.210 nan 0.000 0.466 91 H N 5.895 125.044 119.070 0.131 0.000 3.094 91 H HA -0.083 4.473 4.556 -0.000 0.000 0.320 91 H C 0.394 175.797 175.328 0.125 0.000 1.000 91 H CA 0.443 56.518 56.048 0.045 0.000 1.413 91 H CB 0.858 30.388 29.762 -0.386 0.000 1.405 91 H HN 0.661 nan 8.280 nan 0.000 0.586 92 D N 2.312 122.834 120.400 0.203 0.000 2.348 92 D HA -0.137 4.503 4.640 -0.000 0.000 0.216 92 D C 1.063 177.447 176.300 0.139 0.000 0.970 92 D CA 0.901 55.002 54.000 0.170 0.000 0.889 92 D CB -0.043 40.813 40.800 0.093 0.000 0.912 92 D HN 0.580 nan 8.370 nan 0.000 0.524 93 Q N -1.239 118.679 119.800 0.196 0.000 2.319 93 Q HA 0.052 4.392 4.340 -0.000 0.000 0.202 93 Q C -0.413 175.458 176.000 -0.215 0.000 0.896 93 Q CA -0.391 55.260 55.803 -0.254 0.000 0.942 93 Q CB 0.261 28.427 28.738 -0.953 0.000 1.083 93 Q HN 0.456 nan 8.270 nan 0.000 0.510 94 Y N 1.014 121.271 120.300 -0.071 0.000 2.359 94 Y HA 0.031 4.581 4.550 -0.000 0.000 0.330 94 Y C 0.591 176.492 175.900 0.001 0.000 1.143 94 Y CA 0.643 58.744 58.100 0.002 0.000 1.318 94 Y CB 0.635 39.118 38.460 0.039 0.000 1.234 94 Y HN -0.217 nan 8.280 nan 0.000 0.522 95 K N 5.155 124.928 120.400 -1.044 0.000 2.485 95 K HA 0.282 4.602 4.320 -0.000 0.000 0.200 95 K C -0.975 174.976 176.600 -1.082 0.000 1.344 95 K CA 0.407 56.202 56.287 -0.820 0.000 0.948 95 K CB 0.757 33.032 32.500 -0.375 0.000 1.454 95 K HN 0.800 nan 8.250 nan 0.000 0.502 96 M N -2.625 116.409 119.600 -0.943 0.000 2.605 96 M HA 0.502 4.982 4.480 -0.000 0.000 0.281 96 M C -0.114 176.154 176.300 -0.054 0.000 1.166 96 M CA -0.600 54.463 55.300 -0.396 0.000 0.875 96 M CB 1.585 34.033 32.600 -0.254 0.000 1.732 96 M HN -0.029 nan 8.290 nan 0.000 0.504 97 A N 1.313 124.195 122.820 0.103 0.000 1.894 97 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 97 A C 1.576 178.990 177.584 -0.284 0.000 1.237 97 A CA 2.750 54.789 52.037 0.003 0.000 0.660 97 A CB -1.300 17.559 19.000 -0.236 0.000 0.835 97 A HN 0.984 nan 8.150 nan 0.000 0.461 98 E N -0.229 119.544 120.200 -0.712 0.000 2.472 98 E HA -0.038 4.312 4.350 -0.000 0.000 0.200 98 E C 1.629 177.988 176.600 -0.403 0.000 1.046 98 E CA 0.848 56.584 56.400 -1.107 0.000 0.871 98 E CB -0.110 28.928 29.700 -1.105 0.000 0.806 98 E HN 0.548 nan 8.360 nan 0.000 0.533 99 S N -0.326 115.248 115.700 -0.210 0.000 2.535 99 S HA 0.254 4.724 4.470 -0.000 0.000 0.214 99 S C 0.657 175.267 174.600 0.017 0.000 0.980 99 S CA 0.300 58.452 58.200 -0.080 0.000 0.907 99 S CB 0.778 63.923 63.200 -0.092 0.000 0.790 99 S HN 0.498 nan 8.310 nan 0.000 0.510 100 G N 0.414 109.238 108.800 0.040 0.000 2.549 100 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.404 100 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.404 100 G C -0.451 174.513 174.900 0.106 0.000 1.292 100 G CA -0.461 44.642 45.100 0.004 0.000 0.935 100 G HN 0.245 nan 8.290 nan 0.000 0.512 101 Y N -1.566 118.727 120.300 -0.012 0.000 4.324 101 Y HA -0.181 4.369 4.550 -0.000 0.000 0.224 101 Y C 1.096 176.907 175.900 -0.148 0.000 1.113 101 Y CA 1.393 59.376 58.100 -0.195 0.000 1.887 101 Y CB -1.383 36.933 38.460 -0.241 0.000 1.602 101 Y HN 0.787 nan 8.280 nan 0.000 0.654 102 D N 1.537 121.930 120.400 -0.011 0.000 2.551 102 D HA 0.420 5.060 4.640 -0.000 0.000 0.223 102 D C -0.101 176.038 176.300 -0.267 0.000 1.144 102 D CA 0.309 54.261 54.000 -0.079 0.000 1.025 102 D CB -0.373 40.501 40.800 0.124 0.000 1.085 102 D HN 0.451 nan 8.370 nan 0.000 0.506 103 I N 0.762 121.091 120.570 -0.402 0.000 2.752 103 I HA 0.685 4.855 4.170 -0.000 0.000 0.295 103 I C -1.859 174.096 176.117 -0.269 0.000 1.219 103 I CA -0.610 60.454 61.300 -0.393 0.000 1.030 103 I CB 1.761 39.338 38.000 -0.705 0.000 1.259 103 I HN 0.232 nan 8.210 nan 0.000 0.423 104 A N 7.018 129.803 122.820 -0.057 0.000 2.594 104 A HA 0.789 5.109 4.320 -0.000 0.000 0.295 104 A C -2.121 175.611 177.584 0.246 0.000 1.071 104 A CA -0.538 51.577 52.037 0.130 0.000 0.685 104 A CB 1.716 20.720 19.000 0.007 0.000 1.285 104 A HN 0.642 nan 8.150 nan 0.000 0.405 105 L N 1.216 122.637 121.223 0.329 0.000 2.334 105 L HA 0.610 4.949 4.340 -0.000 0.000 0.276 105 L C -0.938 176.107 176.870 0.293 0.000 1.014 105 L CA -0.586 54.443 54.840 0.314 0.000 0.815 105 L CB 1.771 43.987 42.059 0.261 0.000 1.268 105 L HN 0.612 nan 8.230 nan 0.000 0.428 106 L N 3.576 124.973 121.223 0.289 0.000 2.319 106 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 106 L C -0.290 176.606 176.870 0.043 0.000 1.005 106 L CA -0.513 54.418 54.840 0.151 0.000 0.828 106 L CB 1.697 43.807 42.059 0.085 0.000 1.227 106 L HN 0.511 nan 8.230 nan 0.000 0.415 107 K N 4.886 125.202 120.400 -0.139 0.000 2.262 107 K HA 0.485 4.805 4.320 -0.000 0.000 0.282 107 K C -0.629 175.753 176.600 -0.364 0.000 1.066 107 K CA -0.538 55.368 56.287 -0.634 0.000 0.901 107 K CB 0.743 32.848 32.500 -0.659 0.000 1.089 107 K HN 0.529 nan 8.250 nan 0.000 0.476 108 L N 3.899 124.894 121.223 -0.379 0.000 2.436 108 L HA 0.122 4.462 4.340 -0.000 0.000 0.265 108 L C 1.392 178.169 176.870 -0.154 0.000 1.168 108 L CA -0.171 54.560 54.840 -0.183 0.000 0.815 108 L CB 0.859 42.825 42.059 -0.153 0.000 1.109 108 L HN 0.748 nan 8.230 nan 0.000 0.462 109 E N 0.152 120.319 120.200 -0.054 0.000 2.204 109 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 109 E C 0.167 176.739 176.600 -0.046 0.000 0.989 109 E CA 1.061 57.430 56.400 -0.052 0.000 0.824 109 E CB 0.151 29.836 29.700 -0.025 0.000 0.756 109 E HN 0.801 nan 8.360 nan 0.000 0.477 110 T N -1.456 113.102 114.554 0.006 0.000 2.901 110 T HA 0.360 4.710 4.350 -0.000 0.000 0.293 110 T C 0.010 174.742 174.700 0.053 0.000 1.084 110 T CA -1.044 61.070 62.100 0.024 0.000 1.008 110 T CB 1.873 70.759 68.868 0.030 0.000 1.170 110 T HN -0.030 nan 8.240 nan 0.000 0.509 111 T N -0.683 113.878 114.554 0.012 0.000 2.899 111 T HA 0.593 4.943 4.350 -0.000 0.000 0.284 111 T C 0.094 174.813 174.700 0.031 0.000 1.004 111 T CA -0.770 61.300 62.100 -0.049 0.000 1.043 111 T CB 0.773 69.582 68.868 -0.099 0.000 1.013 111 T HN 0.601 nan 8.240 nan 0.000 0.518 112 V N 3.036 122.862 119.914 -0.147 0.000 2.498 112 V HA 0.259 4.379 4.120 -0.000 0.000 0.279 112 V C 0.288 176.278 176.094 -0.173 0.000 1.048 112 V CA -0.995 61.237 62.300 -0.113 0.000 0.967 112 V CB 0.678 32.362 31.823 -0.230 0.000 0.988 112 V HN 0.828 nan 8.190 nan 0.000 0.473 113 N N 3.990 122.690 118.700 0.001 0.000 2.406 113 N HA 0.263 5.003 4.740 -0.000 0.000 0.251 113 N C -0.545 175.002 175.510 0.061 0.000 1.069 113 N CA -0.271 52.748 53.050 -0.051 0.000 0.947 113 N CB 0.563 39.063 38.487 0.021 0.000 1.111 113 N HN 0.467 nan 8.380 nan 0.000 0.497 114 Y N 0.926 121.259 120.300 0.055 0.000 2.550 114 Y HA 0.228 4.778 4.550 -0.000 0.000 0.343 114 Y C 1.627 177.557 175.900 0.050 0.000 1.245 114 Y CA 0.007 58.140 58.100 0.054 0.000 1.462 114 Y CB 0.430 38.922 38.460 0.052 0.000 1.340 114 Y HN 0.334 nan 8.280 nan 0.000 0.604 115 T N -0.132 114.558 114.554 0.227 0.000 2.686 115 T HA 0.135 4.485 4.350 -0.000 0.000 0.308 115 T C 0.335 175.084 174.700 0.082 0.000 1.667 115 T CA -0.652 61.524 62.100 0.126 0.000 0.987 115 T CB 0.758 69.688 68.868 0.104 0.000 1.652 115 T HN 0.582 nan 8.240 nan 0.000 0.496 116 D N 0.915 121.342 120.400 0.046 0.000 2.228 116 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 116 D C 1.927 178.221 176.300 -0.009 0.000 0.988 116 D CA 2.019 56.025 54.000 0.011 0.000 0.864 116 D CB 0.003 40.801 40.800 -0.003 0.000 0.928 116 D HN 0.558 nan 8.370 nan 0.000 0.469 117 S N -0.533 115.177 115.700 0.017 0.000 2.528 117 S HA -0.032 4.438 4.470 -0.000 0.000 0.219 117 S C 0.738 175.360 174.600 0.036 0.000 0.985 117 S CA -0.243 57.964 58.200 0.011 0.000 0.914 117 S CB 0.133 63.354 63.200 0.035 0.000 0.776 117 S HN 0.354 nan 8.310 nan 0.000 0.526 118 Q N 0.550 120.395 119.800 0.075 0.000 2.334 118 Q HA 0.692 5.032 4.340 -0.000 0.000 0.249 118 Q C -1.098 174.984 176.000 0.136 0.000 0.909 118 Q CA -1.031 54.841 55.803 0.115 0.000 0.823 118 Q CB 1.452 30.293 28.738 0.172 0.000 1.353 118 Q HN 0.410 nan 8.270 nan 0.000 0.433 122 I N 0.678 121.164 120.570 -0.140 0.000 2.412 122 I HA 0.371 4.541 4.170 -0.000 0.000 0.296 122 I C 0.140 176.102 176.117 -0.258 0.000 0.987 122 I CA -0.331 60.697 61.300 -0.452 0.000 1.180 122 I CB 1.673 39.052 38.000 -1.035 0.000 1.340 122 I HN 0.388 nan 8.210 nan 0.000 0.455 123 S N 7.217 122.769 115.700 -0.248 0.000 2.549 123 S HA 0.321 4.791 4.470 -0.000 0.000 0.283 123 S C -0.034 174.555 174.600 -0.019 0.000 1.320 123 S CA -0.535 57.599 58.200 -0.110 0.000 1.058 123 S CB 0.536 63.658 63.200 -0.130 0.000 0.882 123 S HN 0.408 nan 8.310 nan 0.000 0.498 124 L N 4.616 125.866 121.223 0.045 0.000 2.452 124 L HA 0.311 4.651 4.340 -0.000 0.000 0.267 124 L C -1.643 175.320 176.870 0.155 0.000 1.188 124 L CA -1.808 53.078 54.840 0.077 0.000 0.821 124 L CB -0.007 42.091 42.059 0.066 0.000 1.102 124 L HN 0.398 nan 8.230 nan 0.000 0.470 125 P HA 0.044 nan 4.420 nan 0.000 0.274 125 P C -0.841 176.481 177.300 0.037 0.000 1.237 125 P CA -0.377 62.763 63.100 0.066 0.000 0.793 125 P CB 1.316 33.042 31.700 0.044 0.000 0.977 126 S N 0.107 115.791 115.700 -0.027 0.000 2.565 126 S HA 0.198 4.668 4.470 -0.000 0.000 0.290 126 S C 1.164 175.758 174.600 -0.009 0.000 1.150 126 S CA -0.719 57.476 58.200 -0.009 0.000 1.058 126 S CB 0.498 63.682 63.200 -0.028 0.000 1.032 126 S HN 0.265 nan 8.310 nan 0.000 0.510 127 K N 2.643 123.046 120.400 0.004 0.000 2.280 127 K HA -0.039 4.281 4.320 -0.000 0.000 0.202 127 K C 1.842 178.435 176.600 -0.013 0.000 1.047 127 K CA 1.127 57.416 56.287 0.003 0.000 0.942 127 K CB -0.332 32.173 32.500 0.008 0.000 0.739 127 K HN 0.752 nan 8.250 nan 0.000 0.457 128 G N 1.095 109.882 108.800 -0.022 0.000 2.679 128 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.212 128 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.212 128 G C 0.632 175.498 174.900 -0.057 0.000 1.137 128 G CA 0.434 45.513 45.100 -0.034 0.000 0.787 128 G HN 0.188 nan 8.290 nan 0.000 0.534 129 D N -0.196 120.165 120.400 -0.065 0.000 2.369 129 D HA 0.098 4.738 4.640 -0.000 0.000 0.211 129 D C 2.278 178.538 176.300 -0.065 0.000 1.077 129 D CA -0.186 53.754 54.000 -0.100 0.000 0.842 129 D CB 0.050 40.767 40.800 -0.138 0.000 0.947 129 D HN 0.167 nan 8.370 nan 0.000 0.509 130 R N 0.950 121.434 120.500 -0.026 0.000 2.185 130 R HA -0.142 4.198 4.340 -0.000 0.000 0.247 130 R C 0.582 176.866 176.300 -0.027 0.000 1.159 130 R CA 1.136 57.235 56.100 -0.001 0.000 0.988 130 R CB -0.549 29.750 30.300 -0.001 0.000 0.871 130 R HN 0.304 nan 8.270 nan 0.000 0.458 131 N N 1.204 119.868 118.700 -0.059 0.000 3.245 131 N HA 0.113 4.853 4.740 -0.000 0.000 0.296 131 N C -0.521 174.917 175.510 -0.120 0.000 1.254 131 N CA -0.221 52.785 53.050 -0.073 0.000 1.190 131 N CB 0.040 38.487 38.487 -0.066 0.000 1.460 131 N HN 0.227 nan 8.380 nan 0.000 0.538 132 I N -2.761 117.621 120.570 -0.314 0.000 2.586 132 I HA 0.404 4.574 4.170 -0.000 0.000 0.288 132 I C -1.537 174.429 176.117 -0.252 0.000 1.147 132 I CA -1.323 59.850 61.300 -0.212 0.000 1.047 132 I CB 0.962 38.898 38.000 -0.108 0.000 1.244 132 I HN -0.059 nan 8.210 nan 0.000 0.429 133 Y N 3.684 123.955 120.300 -0.048 0.000 2.327 133 Y HA 0.432 4.982 4.550 -0.000 0.000 0.336 133 Y C 1.565 177.437 175.900 -0.046 0.000 1.035 133 Y CA -0.171 57.904 58.100 -0.042 0.000 1.165 133 Y CB 1.864 40.304 38.460 -0.033 0.000 1.181 133 Y HN 0.719 nan 8.280 nan 0.000 0.494 134 T N -3.168 111.452 114.554 0.110 0.000 3.040 134 T HA 0.133 4.483 4.350 -0.000 0.000 0.266 134 T C -0.094 174.639 174.700 0.054 0.000 1.005 134 T CA -0.145 61.982 62.100 0.045 0.000 0.906 134 T CB 0.054 68.933 68.868 0.017 0.000 1.082 134 T HN 0.445 nan 8.240 nan 0.000 0.531 135 D N 1.208 121.676 120.400 0.112 0.000 2.513 135 D HA 0.372 5.012 4.640 -0.000 0.000 0.295 135 D C -1.107 175.350 176.300 0.261 0.000 1.202 135 D CA -0.432 53.672 54.000 0.172 0.000 0.849 135 D CB -0.095 40.806 40.800 0.169 0.000 1.116 135 D HN 0.314 nan 8.370 nan 0.000 0.502 136 c N 1.968 120.638 118.600 0.116 0.000 2.382 136 c HA 0.701 5.271 4.570 -0.000 0.000 0.327 136 c C -0.664 173.452 174.090 0.043 0.000 1.250 136 c CA -0.740 55.682 56.329 0.155 0.000 1.707 136 c CB 0.029 42.511 42.510 -0.047 0.000 2.272 136 c HN 0.492 nan 8.230 nan 0.000 0.506 137 W N 1.231 122.614 121.300 0.139 0.000 2.915 137 W HA 0.665 5.325 4.660 -0.000 0.000 0.337 137 W C -0.532 175.881 176.519 -0.177 0.000 1.102 137 W CA -0.669 56.686 57.345 0.018 0.000 1.224 137 W CB 1.260 30.775 29.460 0.091 0.000 1.416 137 W HN 0.434 nan 8.180 nan 0.000 0.503 138 V N 3.492 123.417 119.914 0.018 0.000 2.459 138 V HA 0.834 4.954 4.120 -0.000 0.000 0.295 138 V C -0.371 175.617 176.094 -0.177 0.000 1.029 138 V CA -0.319 61.943 62.300 -0.063 0.000 0.874 138 V CB 1.413 33.267 31.823 0.051 0.000 0.985 138 V HN 0.617 nan 8.190 nan 0.000 0.438 139 T N 2.677 117.055 114.554 -0.292 0.000 2.916 139 T HA 0.997 5.347 4.350 -0.000 0.000 0.292 139 T C -0.154 174.369 174.700 -0.294 0.000 1.064 139 T CA -0.269 61.573 62.100 -0.430 0.000 1.011 139 T CB 1.805 70.145 68.868 -0.881 0.000 1.152 139 T HN 1.764 nan 8.240 nan 0.000 0.510 140 G N -0.570 107.999 108.800 -0.384 0.000 2.321 140 G HA2 0.326 4.286 3.960 -0.000 0.000 0.298 140 G HA3 0.326 4.286 3.960 -0.000 0.000 0.298 140 G C -1.187 173.514 174.900 -0.332 0.000 1.385 140 G CA -0.865 44.062 45.100 -0.289 0.000 0.856 140 G HN 0.697 nan 8.290 nan 0.000 0.584 141 W N 1.215 122.462 121.300 -0.088 0.000 3.194 141 W HA 0.392 5.052 4.660 -0.000 0.000 0.408 141 W C 1.113 177.572 176.519 -0.100 0.000 1.072 141 W CA -0.065 57.189 57.345 -0.152 0.000 1.953 141 W CB 0.819 30.071 29.460 -0.347 0.000 1.091 141 W HN 0.823 nan 8.180 nan 0.000 0.699 142 G N 0.043 108.938 108.800 0.157 0.000 2.611 142 G HA2 0.105 4.065 3.960 -0.000 0.000 0.273 142 G HA3 0.105 4.065 3.960 -0.000 0.000 0.273 142 G C -0.782 174.289 174.900 0.285 0.000 1.305 142 G CA -0.391 44.828 45.100 0.198 0.000 1.010 142 G HN -0.078 nan 8.290 nan 0.000 0.509 143 Y N -0.750 119.589 120.300 0.065 0.000 2.702 143 Y HA 0.091 4.641 4.550 -0.000 0.000 0.336 143 Y C 1.928 177.850 175.900 0.037 0.000 1.235 143 Y CA 0.106 58.235 58.100 0.049 0.000 1.492 143 Y CB 0.604 39.093 38.460 0.049 0.000 1.308 143 Y HN 0.464 nan 8.280 nan 0.000 0.589 144 R N 0.642 121.232 120.500 0.150 0.000 2.334 144 R HA 0.144 4.484 4.340 -0.000 0.000 0.212 144 R C -0.229 176.114 176.300 0.072 0.000 0.897 144 R CA 0.263 56.414 56.100 0.086 0.000 1.056 144 R CB 0.462 30.789 30.300 0.045 0.000 1.046 144 R HN 0.483 nan 8.270 nan 0.000 0.513 145 K N -1.048 119.400 120.400 0.081 0.000 2.495 145 K HA 0.166 4.486 4.320 -0.000 0.000 0.268 145 K C -0.163 176.517 176.600 0.133 0.000 1.008 145 K CA -0.689 55.636 56.287 0.065 0.000 0.882 145 K CB 1.269 33.773 32.500 0.007 0.000 1.443 145 K HN -0.237 nan 8.250 nan 0.000 0.447 146 L N 0.802 122.096 121.223 0.118 0.000 2.046 146 L HA 0.040 4.380 4.340 -0.000 0.000 0.208 146 L C 0.602 177.597 176.870 0.208 0.000 1.077 146 L CA 1.960 56.900 54.840 0.167 0.000 0.747 146 L CB -0.066 42.055 42.059 0.103 0.000 0.896 146 L HN 0.583 nan 8.230 nan 0.000 0.432 147 R N 0.106 120.652 120.500 0.077 0.000 2.860 147 R HA 0.276 4.616 4.340 -0.000 0.000 0.282 147 R C -0.748 175.450 176.300 -0.170 0.000 1.408 147 R CA -0.196 55.911 56.100 0.012 0.000 1.636 147 R CB -0.228 30.082 30.300 0.016 0.000 1.187 147 R HN 0.315 nan 8.270 nan 0.000 0.611 148 D N 0.585 120.677 120.400 -0.514 0.000 2.720 148 D HA 0.483 5.123 4.640 -0.000 0.000 0.232 148 D C -0.779 174.878 176.300 -1.072 0.000 1.173 148 D CA -0.365 53.245 54.000 -0.649 0.000 1.082 148 D CB 1.035 41.557 40.800 -0.463 0.000 1.235 148 D HN 0.359 nan 8.370 nan 0.000 0.636 152 Q N 3.172 123.049 119.800 0.129 0.000 2.306 152 Q HA 0.265 4.605 4.340 -0.000 0.000 0.241 152 Q C 0.819 176.933 176.000 0.189 0.000 0.948 152 Q CA -0.150 55.729 55.803 0.127 0.000 0.886 152 Q CB 1.517 30.328 28.738 0.123 0.000 1.227 152 Q HN 0.645 nan 8.270 nan 0.000 0.457 153 N N 0.855 119.642 118.700 0.145 0.000 2.109 153 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 153 N C -0.332 175.359 175.510 0.300 0.000 1.034 153 N CA 1.055 54.198 53.050 0.154 0.000 0.846 153 N CB 0.322 38.857 38.487 0.080 0.000 1.010 153 N HN 0.396 nan 8.380 nan 0.000 0.425 154 T N 1.622 116.307 114.554 0.217 0.000 2.817 154 T HA 0.263 4.613 4.350 -0.000 0.000 0.293 154 T C -0.247 174.476 174.700 0.039 0.000 0.964 154 T CA -0.638 61.567 62.100 0.175 0.000 1.085 154 T CB 1.081 69.997 68.868 0.080 0.000 0.921 154 T HN 0.180 nan 8.240 nan 0.000 0.502 155 L N 4.564 125.692 121.223 -0.159 0.000 2.559 155 L HA 0.109 4.449 4.340 -0.000 0.000 0.274 155 L C 0.168 176.829 176.870 -0.349 0.000 1.205 155 L CA 0.647 55.045 54.840 -0.737 0.000 0.907 155 L CB 0.166 41.727 42.059 -0.831 0.000 1.153 155 L HN 0.500 nan 8.230 nan 0.000 0.490 156 Q N 5.158 124.755 119.800 -0.337 0.000 2.226 156 Q HA 0.485 4.825 4.340 -0.000 0.000 0.256 156 Q C -0.827 175.086 176.000 -0.146 0.000 0.962 156 Q CA -0.586 55.131 55.803 -0.144 0.000 0.887 156 Q CB 1.917 30.611 28.738 -0.074 0.000 1.282 156 Q HN 0.699 nan 8.270 nan 0.000 0.449 157 K N -1.200 119.205 120.400 0.008 0.000 2.469 157 K HA 0.906 5.226 4.320 -0.000 0.000 0.254 157 K C -1.553 175.199 176.600 0.254 0.000 0.939 157 K CA -1.055 55.285 56.287 0.088 0.000 0.812 157 K CB 2.157 34.824 32.500 0.279 0.000 1.301 157 K HN 0.489 nan 8.250 nan 0.000 0.433 158 A N 1.993 124.984 122.820 0.285 0.000 2.488 158 A HA 0.401 4.721 4.320 -0.000 0.000 0.295 158 A C -1.512 176.032 177.584 -0.068 0.000 1.045 158 A CA -0.887 51.244 52.037 0.157 0.000 0.703 158 A CB 1.592 20.638 19.000 0.076 0.000 1.271 158 A HN 0.773 nan 8.150 nan 0.000 0.400 159 K N 2.592 122.656 120.400 -0.559 0.000 2.297 159 K HA 0.657 4.977 4.320 -0.000 0.000 0.286 159 K C -1.161 175.223 176.600 -0.360 0.000 1.053 159 K CA -0.020 55.625 56.287 -1.069 0.000 0.940 159 K CB 0.322 31.925 32.500 -1.494 0.000 1.019 159 K HN 0.622 nan 8.250 nan 0.000 0.475 160 I N 6.582 126.946 120.570 -0.343 0.000 2.619 160 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 160 I C -2.263 173.637 176.117 -0.362 0.000 1.100 160 I CA -2.504 58.618 61.300 -0.296 0.000 1.043 160 I CB 2.327 40.231 38.000 -0.160 0.000 1.239 160 I HN 0.629 nan 8.210 nan 0.000 0.420 161 P HA 0.227 nan 4.420 nan 0.000 0.278 161 P C -0.939 176.210 177.300 -0.252 0.000 1.238 161 P CA -0.505 62.394 63.100 -0.335 0.000 0.794 161 P CB 1.327 32.801 31.700 -0.376 0.000 0.955 162 L N 3.020 124.150 121.223 -0.155 0.000 2.417 162 L HA 0.285 4.625 4.340 -0.000 0.000 0.268 162 L C 0.531 177.347 176.870 -0.090 0.000 1.158 162 L CA -0.266 54.507 54.840 -0.112 0.000 0.819 162 L CB 0.954 42.980 42.059 -0.054 0.000 1.112 162 L HN 0.276 nan 8.230 nan 0.000 0.458 163 V N -1.061 118.813 119.914 -0.066 0.000 2.864 163 V HA 0.776 4.896 4.120 -0.000 0.000 0.314 163 V C 0.112 176.194 176.094 -0.020 0.000 1.073 163 V CA -0.676 61.597 62.300 -0.045 0.000 0.956 163 V CB 1.453 33.252 31.823 -0.040 0.000 1.023 163 V HN 0.889 nan 8.190 nan 0.000 0.435 164 T N 0.724 115.271 114.554 -0.012 0.000 2.856 164 T HA 0.172 4.522 4.350 -0.000 0.000 0.306 164 T C 0.753 175.461 174.700 0.012 0.000 1.062 164 T CA 0.542 62.642 62.100 0.001 0.000 1.083 164 T CB 0.158 69.026 68.868 0.000 0.000 0.984 164 T HN 0.774 nan 8.240 nan 0.000 0.542 165 N N 0.675 119.388 118.700 0.021 0.000 2.309 165 N HA -0.019 4.721 4.740 -0.000 0.000 0.182 165 N C 1.714 177.249 175.510 0.042 0.000 1.018 165 N CA 0.813 53.884 53.050 0.035 0.000 0.876 165 N CB -0.284 38.230 38.487 0.045 0.000 0.972 165 N HN 0.702 nan 8.380 nan 0.000 0.434 166 E N 0.364 120.582 120.200 0.031 0.000 2.051 166 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 166 E C 1.790 178.409 176.600 0.033 0.000 0.991 166 E CA 0.929 57.347 56.400 0.031 0.000 0.799 166 E CB -0.188 29.524 29.700 0.019 0.000 0.748 166 E HN 0.355 nan 8.360 nan 0.000 0.449 167 E N 0.115 120.328 120.200 0.023 0.000 2.072 167 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 167 E C 1.986 178.607 176.600 0.034 0.000 0.985 167 E CA 1.162 57.573 56.400 0.018 0.000 0.801 167 E CB -0.671 29.031 29.700 0.003 0.000 0.750 167 E HN 0.301 nan 8.360 nan 0.000 0.452 168 c N 0.432 119.062 118.600 0.050 0.000 2.413 168 c HA -0.129 4.441 4.570 -0.000 0.000 0.276 168 c C 2.712 176.903 174.090 0.169 0.000 1.248 168 c CA 1.566 57.956 56.329 0.101 0.000 1.742 168 c CB -1.064 41.491 42.510 0.075 0.000 2.017 168 c HN 0.596 nan 8.230 nan 0.000 0.481 169 Q N 0.939 120.817 119.800 0.130 0.000 2.181 169 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 169 Q C 2.089 178.165 176.000 0.126 0.000 0.980 169 Q CA 1.850 57.744 55.803 0.151 0.000 0.862 169 Q CB -0.346 28.456 28.738 0.107 0.000 0.905 169 Q HN 0.657 nan 8.270 nan 0.000 0.429 170 K N -0.719 119.724 120.400 0.072 0.000 2.283 170 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 170 K C 1.565 178.163 176.600 -0.003 0.000 1.048 170 K CA 0.699 57.007 56.287 0.035 0.000 0.948 170 K CB 0.210 32.719 32.500 0.015 0.000 0.742 170 K HN 0.084 nan 8.250 nan 0.000 0.458 171 R N -0.372 120.108 120.500 -0.034 0.000 2.280 171 R HA 0.114 4.454 4.340 -0.000 0.000 0.195 171 R C -0.041 175.988 176.300 -0.452 0.000 0.935 171 R CA 0.481 56.438 56.100 -0.238 0.000 1.033 171 R CB 0.075 30.183 30.300 -0.320 0.000 0.964 171 R HN 0.118 nan 8.270 nan 0.000 0.489 172 Y N -0.932 119.412 120.300 0.073 0.000 2.477 172 Y HA 0.366 4.916 4.550 -0.000 0.000 0.347 172 Y C 1.425 177.436 175.900 0.186 0.000 0.981 172 Y CA -0.652 57.540 58.100 0.154 0.000 1.033 172 Y CB 1.793 40.345 38.460 0.154 0.000 1.245 172 Y HN 0.163 nan 8.280 nan 0.000 0.455 173 G N 1.003 109.926 108.800 0.205 0.000 2.418 173 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.320 173 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.320 173 G C 0.034 174.916 174.900 -0.029 0.000 1.013 173 G CA 1.692 46.837 45.100 0.075 0.000 0.687 173 G HN 0.741 nan 8.290 nan 0.000 0.550 174 H N -1.801 117.353 119.070 0.140 0.000 2.754 174 H HA 0.656 5.212 4.556 -0.000 0.000 0.352 174 H C 0.018 175.408 175.328 0.104 0.000 1.213 174 H CA -0.723 55.387 56.048 0.103 0.000 1.244 174 H CB 1.312 31.172 29.762 0.165 0.000 1.843 174 H HN 0.082 nan 8.280 nan 0.000 0.587 175 K N 1.992 122.523 120.400 0.219 0.000 2.404 175 K HA 0.262 4.582 4.320 -0.000 0.000 0.257 175 K C -1.102 175.591 176.600 0.155 0.000 1.026 175 K CA -0.514 55.860 56.287 0.145 0.000 0.951 175 K CB 0.274 32.822 32.500 0.081 0.000 1.203 175 K HN 0.398 nan 8.250 nan 0.000 0.446 176 I N 5.265 125.927 120.570 0.154 0.000 2.329 176 I HA 0.021 4.191 4.170 -0.000 0.000 0.295 176 I C 1.027 177.192 176.117 0.080 0.000 1.109 176 I CA -0.036 61.334 61.300 0.117 0.000 1.297 176 I CB -0.125 37.936 38.000 0.101 0.000 1.433 176 I HN 0.675 nan 8.210 nan 0.000 0.509 177 T N 2.956 117.537 114.554 0.044 0.000 2.824 177 T HA 0.200 4.550 4.350 -0.000 0.000 0.277 177 T C 1.560 176.257 174.700 -0.004 0.000 0.975 177 T CA -0.374 61.733 62.100 0.012 0.000 0.966 177 T CB 0.871 69.678 68.868 -0.102 0.000 1.054 177 T HN 0.665 nan 8.240 nan 0.000 0.533 178 H N -0.031 119.024 119.070 -0.026 0.000 2.559 178 H HA 0.146 4.702 4.556 -0.000 0.000 0.273 178 H C 0.931 176.227 175.328 -0.054 0.000 1.000 178 H CA 0.505 56.534 56.048 -0.033 0.000 1.195 178 H CB -0.202 29.539 29.762 -0.035 0.000 1.368 178 H HN 0.647 nan 8.280 nan 0.000 0.592 179 K N 0.345 120.496 120.400 -0.415 0.000 2.458 179 K HA 0.234 4.554 4.320 -0.000 0.000 0.194 179 K C 0.203 176.745 176.600 -0.097 0.000 1.024 179 K CA 0.041 56.135 56.287 -0.322 0.000 1.108 179 K CB 0.466 32.642 32.500 -0.540 0.000 0.846 179 K HN 0.262 nan 8.250 nan 0.000 0.518 180 M N 0.726 120.289 119.600 -0.061 0.000 2.662 180 M HA 0.478 4.958 4.480 -0.000 0.000 0.310 180 M C -0.985 175.320 176.300 0.008 0.000 1.204 180 M CA -0.816 54.480 55.300 -0.006 0.000 0.891 180 M CB 2.447 35.047 32.600 0.000 0.000 1.732 180 M HN -0.071 nan 8.290 nan 0.000 0.467 181 I N 0.559 121.141 120.570 0.020 0.000 2.722 181 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 181 I C -1.574 174.570 176.117 0.044 0.000 1.161 181 I CA -0.426 60.886 61.300 0.019 0.000 1.032 181 I CB 1.606 39.611 38.000 0.008 0.000 1.244 181 I HN 0.771 nan 8.210 nan 0.000 0.421 182 c N 5.288 123.897 118.600 0.015 0.000 2.562 182 c HA 1.014 5.584 4.570 -0.000 0.000 0.332 182 c C -0.075 174.020 174.090 0.008 0.000 1.201 182 c CA -0.467 55.884 56.329 0.037 0.000 1.803 182 c CB 1.081 43.581 42.510 -0.018 0.000 2.328 182 c HN 0.844 nan 8.230 nan 0.000 0.500 183 A N 0.697 123.547 122.820 0.050 0.000 2.517 183 A HA 0.734 5.054 4.320 -0.000 0.000 0.297 183 A C -1.906 175.662 177.584 -0.027 0.000 1.050 183 A CA -0.383 51.625 52.037 -0.049 0.000 0.694 183 A CB 0.630 19.537 19.000 -0.154 0.000 1.277 183 A HN 0.764 nan 8.150 nan 0.000 0.400 184 Y N 1.683 121.968 120.300 -0.024 0.000 2.328 184 Y HA 0.396 4.946 4.550 -0.000 0.000 0.337 184 Y C 1.498 177.383 175.900 -0.025 0.000 1.008 184 Y CA -0.666 57.418 58.100 -0.028 0.000 1.129 184 Y CB 1.685 40.126 38.460 -0.031 0.000 1.185 184 Y HN 0.868 nan 8.280 nan 0.000 0.476 185 R N 0.665 121.226 120.500 0.102 0.000 2.140 185 R HA -0.230 4.110 4.340 -0.000 0.000 0.250 185 R C 1.563 177.894 176.300 0.052 0.000 1.150 185 R CA 1.921 58.051 56.100 0.049 0.000 0.966 185 R CB -0.463 29.856 30.300 0.032 0.000 0.869 185 R HN 0.746 nan 8.270 nan 0.000 0.445 186 E N 0.796 121.043 120.200 0.078 0.000 2.481 186 E HA 0.053 4.403 4.350 -0.000 0.000 0.195 186 E C 0.481 177.103 176.600 0.037 0.000 1.047 186 E CA 0.691 57.115 56.400 0.041 0.000 0.867 186 E CB -0.173 29.539 29.700 0.021 0.000 0.858 186 E HN 0.289 nan 8.360 nan 0.000 0.513 187 G N 1.984 110.834 108.800 0.083 0.000 2.999 187 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.686 187 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.686 187 G C -0.768 174.146 174.900 0.023 0.000 1.057 187 G CA -0.134 45.007 45.100 0.069 0.000 0.784 187 G HN 0.251 nan 8.290 nan 0.000 0.575 188 K N 0.484 120.899 120.400 0.024 0.000 6.677 188 K HA -0.039 4.281 4.320 -0.000 0.000 0.638 188 K C -0.148 176.534 176.600 0.137 0.000 2.505 188 K CA 1.868 58.202 56.287 0.078 0.000 1.869 188 K CB -0.027 32.530 32.500 0.096 0.000 1.896 188 K HN 1.209 nan 8.250 nan 0.000 0.278 189 D N -0.530 119.928 120.400 0.096 0.000 2.807 189 D HA 0.540 5.180 4.640 -0.000 0.000 0.279 189 D C -1.543 174.800 176.300 0.072 0.000 1.247 189 D CA 0.221 54.276 54.000 0.091 0.000 0.749 189 D CB 1.011 41.852 40.800 0.069 0.000 1.264 189 D HN 0.487 nan 8.370 nan 0.000 0.421 190 A N -0.075 122.781 122.820 0.061 0.000 2.246 190 A HA 0.791 5.111 4.320 -0.000 0.000 0.291 190 A C -0.003 177.589 177.584 0.013 0.000 1.103 190 A CA -0.054 52.006 52.037 0.038 0.000 0.844 190 A CB 0.736 19.747 19.000 0.019 0.000 1.136 190 A HN 0.747 nan 8.150 nan 0.000 0.500 191 c N -1.119 117.490 118.600 0.016 0.000 3.293 191 c HA 0.559 5.129 4.570 -0.000 0.000 0.362 191 c C -0.248 173.811 174.090 -0.051 0.000 1.539 191 c CA -0.837 55.497 56.329 0.008 0.000 1.201 191 c CB 0.832 43.389 42.510 0.079 0.000 1.770 191 c HN 1.094 nan 8.230 nan 0.000 0.440 192 K N 0.602 120.897 120.400 -0.176 0.000 2.524 192 K HA 0.377 4.697 4.320 -0.000 0.000 0.279 192 K C 1.075 177.478 176.600 -0.328 0.000 0.993 192 K CA 1.900 57.980 56.287 -0.346 0.000 1.030 192 K CB -0.082 31.998 32.500 -0.699 0.000 0.891 192 K HN 1.599 nan 8.250 nan 0.000 0.488 193 G N 3.495 112.234 108.800 -0.102 0.000 2.258 193 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.233 193 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.233 193 G C 0.491 175.544 174.900 0.255 0.000 1.006 193 G CA 0.294 45.466 45.100 0.120 0.000 0.620 193 G HN 0.770 nan 8.290 nan 0.000 0.511 194 D N 1.189 121.671 120.400 0.137 0.000 2.348 194 D HA 0.189 4.829 4.640 -0.000 0.000 0.211 194 D C 1.293 177.670 176.300 0.128 0.000 0.998 194 D CA 0.719 54.805 54.000 0.143 0.000 0.873 194 D CB 0.124 40.970 40.800 0.076 0.000 0.925 194 D HN 0.385 nan 8.370 nan 0.000 0.524 195 S N -0.314 115.452 115.700 0.110 0.000 2.573 195 S HA 0.264 4.734 4.470 -0.000 0.000 0.297 195 S C 1.607 176.233 174.600 0.044 0.000 1.280 195 S CA 0.789 59.049 58.200 0.100 0.000 1.061 195 S CB 0.935 64.240 63.200 0.174 0.000 0.812 195 S HN 0.480 nan 8.310 nan 0.000 0.500 196 G N 2.044 110.861 108.800 0.028 0.000 2.253 196 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.251 196 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.251 196 G C 0.573 175.523 174.900 0.084 0.000 0.998 196 G CA 0.261 45.369 45.100 0.013 0.000 0.621 196 G HN 1.120 nan 8.290 nan 0.000 0.524 197 G N -0.505 108.364 108.800 0.116 0.000 2.447 197 G HA2 0.639 4.599 3.960 -0.000 0.000 0.269 197 G HA3 0.639 4.599 3.960 -0.000 0.000 0.269 197 G C 0.279 175.254 174.900 0.125 0.000 1.455 197 G CA 1.223 46.401 45.100 0.130 0.000 1.061 197 G HN 1.566 nan 8.290 nan 0.000 0.545 202 V N 1.028 120.851 119.914 -0.153 0.000 3.129 202 V HA -0.252 3.868 4.120 -0.000 0.000 0.240 202 V C 0.309 176.217 176.094 -0.310 0.000 1.932 202 V CA 1.352 63.549 62.300 -0.171 0.000 1.750 202 V CB 0.199 31.947 31.823 -0.125 0.000 0.873 202 V HN 0.683 nan 8.190 nan 0.000 0.471 203 W N 4.276 125.428 121.300 -0.247 0.000 2.365 203 W HA 0.634 5.294 4.660 -0.000 0.000 0.316 203 W C 0.361 176.535 176.519 -0.575 0.000 1.164 203 W CA -0.090 57.090 57.345 -0.275 0.000 1.204 203 W CB 0.751 30.033 29.460 -0.296 0.000 1.213 203 W HN 0.664 nan 8.180 nan 0.000 0.539 210 V N 1.927 121.782 119.914 -0.099 0.000 2.488 210 V HA 0.454 4.574 4.120 -0.000 0.000 0.246 210 V C 1.293 177.338 176.094 -0.082 0.000 1.046 210 V CA 1.630 63.846 62.300 -0.139 0.000 1.053 210 V CB -0.190 31.437 31.823 -0.326 0.000 0.679 210 V HN 0.805 nan 8.190 nan 0.000 0.458 211 G N -1.206 107.541 108.800 -0.089 0.000 2.725 211 G HA2 0.700 4.660 3.960 -0.000 0.000 0.288 211 G HA3 0.700 4.660 3.960 -0.000 0.000 0.288 211 G C -1.611 173.331 174.900 0.069 0.000 1.399 211 G CA -0.623 44.465 45.100 -0.019 0.000 0.859 211 G HN 0.044 nan 8.290 nan 0.000 0.479 212 I N 1.014 121.685 120.570 0.168 0.000 2.439 212 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 212 I C 0.118 176.381 176.117 0.242 0.000 1.021 212 I CA -0.610 60.791 61.300 0.167 0.000 1.091 212 I CB 2.185 40.223 38.000 0.063 0.000 1.242 212 I HN 0.311 nan 8.210 nan 0.000 0.439 213 T N 3.816 118.526 114.554 0.259 0.000 2.800 213 T HA -0.038 4.312 4.350 -0.000 0.000 0.283 213 T C 0.841 175.527 174.700 -0.024 0.000 0.999 213 T CA 0.579 62.684 62.100 0.007 0.000 1.176 213 T CB 0.699 69.601 68.868 0.056 0.000 0.973 213 T HN 0.783 nan 8.240 nan 0.000 0.519 214 S N 3.358 118.959 115.700 -0.164 0.000 3.249 214 S HA 0.416 4.886 4.470 -0.000 0.000 0.237 214 S C -0.451 174.201 174.600 0.087 0.000 1.007 214 S CA -0.377 57.867 58.200 0.073 0.000 0.811 214 S CB 0.454 63.729 63.200 0.125 0.000 0.832 214 S HN 0.876 nan 8.310 nan 0.000 0.573 215 W N -0.105 121.023 121.300 -0.288 0.000 2.826 215 W HA 0.608 5.268 4.660 -0.000 0.000 0.410 215 W C -0.654 175.694 176.519 -0.285 0.000 1.128 215 W CA -0.447 56.731 57.345 -0.279 0.000 1.176 215 W CB 0.320 29.611 29.460 -0.282 0.000 1.475 215 W HN 0.658 nan 8.180 nan 0.000 0.588 216 G N 0.606 109.448 108.800 0.070 0.000 2.361 216 G HA2 0.325 4.285 3.960 -0.000 0.000 0.299 216 G HA3 0.325 4.285 3.960 -0.000 0.000 0.299 216 G C -2.134 172.900 174.900 0.223 0.000 1.544 216 G CA -0.990 44.060 45.100 -0.083 0.000 0.860 216 G HN 0.528 nan 8.290 nan 0.000 0.610 217 E N 0.652 121.045 120.200 0.320 0.000 2.104 217 E HA 0.519 4.869 4.350 -0.000 0.000 0.278 217 E C 1.125 177.813 176.600 0.146 0.000 1.127 217 E CA 1.630 58.192 56.400 0.271 0.000 0.897 217 E CB 0.058 29.936 29.700 0.297 0.000 1.043 217 E HN 2.043 nan 8.360 nan 0.000 0.410 218 G N 3.134 112.004 108.800 0.116 0.000 2.562 218 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.250 218 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.250 218 G C -0.599 174.342 174.900 0.067 0.000 1.269 218 G CA -0.236 44.913 45.100 0.083 0.000 0.919 218 G HN 0.806 nan 8.290 nan 0.000 0.574 219 c N -0.381 118.256 118.600 0.061 0.000 2.516 219 c HA 0.822 5.392 4.570 -0.000 0.000 0.338 219 c C 1.092 175.212 174.090 0.050 0.000 1.132 219 c CA 0.913 57.273 56.329 0.053 0.000 1.310 219 c CB 0.429 42.980 42.510 0.068 0.000 1.898 219 c HN 2.700 nan 8.230 nan 0.000 0.452 220 A N 2.528 125.376 122.820 0.046 0.000 2.861 220 A HA -0.213 4.107 4.320 -0.000 0.000 0.261 220 A C 0.416 178.022 177.584 0.038 0.000 1.351 220 A CA 1.188 53.254 52.037 0.049 0.000 0.904 220 A CB -1.957 17.070 19.000 0.045 0.000 1.076 220 A HN 0.900 nan 8.150 nan 0.000 0.729 221 Q N -0.708 119.112 119.800 0.032 0.000 2.417 221 Q HA 0.289 4.629 4.340 -0.000 0.000 0.241 221 Q C 0.680 176.686 176.000 0.010 0.000 1.008 221 Q CA -0.380 55.434 55.803 0.019 0.000 0.901 221 Q CB 0.656 29.404 28.738 0.016 0.000 1.259 221 Q HN 0.591 nan 8.270 nan 0.000 0.489 222 R N 1.075 121.576 120.500 0.002 0.000 2.623 222 R HA -0.099 4.241 4.340 -0.000 0.000 0.271 222 R C -0.387 175.896 176.300 -0.027 0.000 1.043 222 R CA 0.463 56.561 56.100 -0.003 0.000 1.083 222 R CB 0.250 30.547 30.300 -0.006 0.000 0.974 222 R HN 0.688 nan 8.270 nan 0.000 0.436 223 E N 1.781 121.965 120.200 -0.027 0.000 2.294 223 E HA -0.267 4.083 4.350 -0.000 0.000 0.228 223 E C -0.768 175.750 176.600 -0.135 0.000 1.253 223 E CA 0.579 56.940 56.400 -0.064 0.000 0.716 223 E CB -0.429 29.231 29.700 -0.067 0.000 1.184 223 E HN 0.442 nan 8.360 nan 0.000 0.374 224 R N -0.385 120.054 120.500 -0.102 0.000 2.639 224 R HA 0.254 4.594 4.340 -0.000 0.000 0.273 224 R C -2.721 173.579 176.300 0.001 0.000 1.732 224 R CA -1.998 54.015 56.100 -0.145 0.000 1.586 224 R CB 0.778 31.028 30.300 -0.085 0.000 1.263 224 R HN -0.001 nan 8.270 nan 0.000 0.615 225 P HA 0.016 nan 4.420 nan 0.000 0.267 225 P C 0.552 177.858 177.300 0.010 0.000 1.200 225 P CA 0.152 63.283 63.100 0.052 0.000 0.772 225 P CB 0.748 32.483 31.700 0.057 0.000 0.855 226 G N 1.420 110.200 108.800 -0.032 0.000 2.483 226 G HA2 0.390 4.349 3.960 -0.000 0.000 0.248 226 G HA3 0.390 4.349 3.960 -0.000 0.000 0.248 226 G C -0.742 173.926 174.900 -0.385 0.000 1.248 226 G CA -0.281 44.684 45.100 -0.225 0.000 0.838 226 G HN 0.359 nan 8.290 nan 0.000 0.566 227 V N 2.207 121.611 119.914 -0.850 0.000 2.417 227 V HA 0.462 4.582 4.120 -0.000 0.000 0.291 227 V C -0.931 174.706 176.094 -0.762 0.000 1.024 227 V CA -0.612 61.158 62.300 -0.883 0.000 0.861 227 V CB 0.724 31.466 31.823 -1.801 0.000 0.985 227 V HN 0.629 nan 8.190 nan 0.000 0.436 228 Y N 0.817 120.952 120.300 -0.275 0.000 2.570 228 Y HA 0.519 5.069 4.550 -0.000 0.000 0.345 228 Y C 0.792 176.643 175.900 -0.081 0.000 1.014 228 Y CA -1.039 56.978 58.100 -0.138 0.000 1.063 228 Y CB 1.644 40.043 38.460 -0.103 0.000 1.272 228 Y HN 0.497 nan 8.280 nan 0.000 0.477 229 T N 1.755 116.376 114.554 0.113 0.000 2.870 229 T HA 0.002 4.352 4.350 -0.000 0.000 0.300 229 T C 0.141 174.894 174.700 0.089 0.000 0.989 229 T CA -0.326 61.806 62.100 0.053 0.000 1.139 229 T CB -0.114 68.722 68.868 -0.055 0.000 0.920 229 T HN 0.386 nan 8.240 nan 0.000 0.537 230 N N 3.649 122.416 118.700 0.110 0.000 2.605 230 N HA 0.060 4.800 4.740 -0.000 0.000 0.258 230 N C 1.220 176.839 175.510 0.182 0.000 1.156 230 N CA -0.275 52.835 53.050 0.101 0.000 1.008 230 N CB -0.072 38.447 38.487 0.054 0.000 1.354 230 N HN 0.350 nan 8.380 nan 0.000 0.509 231 V N 3.120 123.121 119.914 0.146 0.000 2.317 231 V HA -0.263 3.857 4.120 -0.000 0.000 0.251 231 V C 2.289 178.500 176.094 0.195 0.000 1.065 231 V CA 1.709 64.120 62.300 0.184 0.000 1.049 231 V CB -0.629 31.253 31.823 0.098 0.000 0.651 231 V HN 0.548 nan 8.190 nan 0.000 0.450 232 V N -0.081 119.902 119.914 0.115 0.000 2.546 232 V HA -0.242 3.878 4.120 -0.000 0.000 0.254 232 V C 2.497 178.631 176.094 0.065 0.000 1.076 232 V CA 2.100 64.451 62.300 0.085 0.000 1.087 232 V CB -0.438 31.420 31.823 0.057 0.000 0.674 232 V HN 0.601 nan 8.190 nan 0.000 0.470 233 E N -0.928 119.288 120.200 0.027 0.000 2.418 233 E HA -0.103 4.247 4.350 -0.000 0.000 0.197 233 E C 1.049 177.464 176.600 -0.308 0.000 1.026 233 E CA 0.912 57.214 56.400 -0.164 0.000 0.862 233 E CB -0.029 29.470 29.700 -0.335 0.000 0.799 233 E HN 0.876 nan 8.360 nan 0.000 0.518 234 Y N -0.902 119.449 120.300 0.086 0.000 2.612 234 Y HA 0.025 4.575 4.550 0.000 0.000 0.250 234 Y C 1.882 177.922 175.900 0.234 0.000 1.175 234 Y CA -0.231 57.978 58.100 0.182 0.000 1.205 234 Y CB 0.176 38.727 38.460 0.152 0.000 1.201 234 Y HN -0.115 nan 8.280 nan 0.000 0.532 235 V N -2.654 117.405 119.914 0.240 0.000 2.469 235 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 235 V C 1.654 177.835 176.094 0.145 0.000 1.064 235 V CA 2.192 64.594 62.300 0.169 0.000 1.066 235 V CB -0.117 31.767 31.823 0.101 0.000 0.667 235 V HN 0.228 nan 8.190 nan 0.000 0.461 236 D N -0.698 119.793 120.400 0.152 0.000 2.123 236 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 236 D C 1.691 178.084 176.300 0.156 0.000 0.976 236 D CA 1.711 55.781 54.000 0.117 0.000 0.831 236 D CB -0.280 40.582 40.800 0.105 0.000 0.974 236 D HN 0.739 nan 8.370 nan 0.000 0.469 237 W N 2.029 123.380 121.300 0.086 0.000 2.335 237 W HA -0.136 4.524 4.660 -0.000 0.000 0.311 237 W C 2.099 178.629 176.519 0.018 0.000 1.213 237 W CA 1.207 58.606 57.345 0.091 0.000 1.274 237 W CB -0.409 29.211 29.460 0.267 0.000 1.148 237 W HN -0.151 nan 8.180 nan 0.000 0.498 238 I N 0.287 120.958 120.570 0.169 0.000 2.226 238 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 238 I C 2.390 178.319 176.117 -0.313 0.000 1.100 238 I CA 1.323 62.540 61.300 -0.139 0.000 1.374 238 I CB -0.949 37.092 38.000 0.068 0.000 1.057 238 I HN 0.103 nan 8.210 nan 0.000 0.413 239 L N 1.068 122.190 121.223 -0.168 0.000 2.017 239 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 239 L C 2.488 179.218 176.870 -0.232 0.000 1.073 239 L CA 1.960 56.694 54.840 -0.177 0.000 0.745 239 L CB -0.833 41.177 42.059 -0.081 0.000 0.894 239 L HN 0.272 nan 8.230 nan 0.000 0.432 240 E N -0.772 119.293 120.200 -0.225 0.000 2.077 240 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 240 E C 1.771 178.164 176.600 -0.344 0.000 0.989 240 E CA 1.104 57.363 56.400 -0.234 0.000 0.800 240 E CB 0.080 29.667 29.700 -0.188 0.000 0.746 240 E HN 0.368 nan 8.360 nan 0.000 0.452 241 K N -0.132 119.926 120.400 -0.571 0.000 2.228 241 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 241 K C 2.193 178.440 176.600 -0.588 0.000 1.051 241 K CA 1.512 57.415 56.287 -0.640 0.000 0.960 241 K CB -0.133 31.717 32.500 -1.084 0.000 0.743 241 K HN 0.339 nan 8.250 nan 0.000 0.458 242 T N -2.112 112.017 114.554 -0.709 0.000 3.057 242 T HA 0.084 4.434 4.350 -0.000 0.000 0.254 242 T C 0.903 175.416 174.700 -0.312 0.000 1.094 242 T CA -0.087 61.472 62.100 -0.903 0.000 1.088 242 T CB 0.175 68.251 68.868 -1.319 0.000 0.934 242 T HN -0.006 nan 8.240 nan 0.000 0.497 243 Q N 1.885 121.550 119.800 -0.224 0.000 2.324 243 Q HA 0.543 4.883 4.340 -0.000 0.000 0.257 243 Q C 0.527 176.508 176.000 -0.031 0.000 1.080 243 Q CA -0.551 55.197 55.803 -0.092 0.000 0.907 243 Q CB 0.831 29.514 28.738 -0.093 0.000 1.274 243 Q HN 0.634 nan 8.270 nan 0.000 0.434 244 A N 0.000 122.841 122.820 0.034 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 244 A CA 0.000 52.066 52.037 0.049 0.000 0.836 244 A CB 0.000 19.039 19.000 0.065 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486