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 3mfe_1_I DATA FIRST_RESID 9 DATA SEQUENCE MEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAGSXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.308 176.300 0.014 0.000 1.140 9 M CA 0.000 55.302 55.300 0.004 0.000 0.988 9 M CB 0.000 32.604 32.600 0.007 0.000 1.302 10 E N 0.746 120.959 120.200 0.022 0.000 2.085 10 E HA -0.272 4.078 4.350 0.000 0.000 0.194 10 E C 1.561 178.183 176.600 0.035 0.000 0.994 10 E CA 1.915 58.336 56.400 0.034 0.000 0.801 10 E CB -0.059 29.660 29.700 0.032 0.000 0.743 10 E HN 0.442 nan 8.360 nan 0.000 0.453 11 Q N 0.744 120.558 119.800 0.023 0.000 2.079 11 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 11 Q C 1.874 177.883 176.000 0.016 0.000 0.974 11 Q CA 1.792 57.608 55.803 0.021 0.000 0.840 11 Q CB -0.308 28.438 28.738 0.013 0.000 0.898 11 Q HN 0.232 nan 8.270 nan 0.000 0.430 12 A N 0.012 122.834 122.820 0.003 0.000 1.902 12 A HA -0.156 4.164 4.320 0.000 0.000 0.217 12 A C 2.004 179.574 177.584 -0.022 0.000 1.181 12 A CA 1.725 53.753 52.037 -0.016 0.000 0.623 12 A CB -0.506 18.475 19.000 -0.031 0.000 0.818 12 A HN 0.424 nan 8.150 nan 0.000 0.443 13 M N -1.034 118.569 119.600 0.004 0.000 2.159 13 M HA -0.091 4.389 4.480 0.000 0.000 0.263 13 M C 2.216 178.594 176.300 0.130 0.000 1.063 13 M CA 1.463 56.791 55.300 0.046 0.000 1.110 13 M CB -1.094 31.576 32.600 0.117 0.000 1.374 13 M HN 0.465 nan 8.290 nan 0.000 0.411 14 R N 0.372 120.930 120.500 0.097 0.000 2.081 14 R HA -0.148 4.192 4.340 0.000 0.000 0.235 14 R C 2.044 178.393 176.300 0.082 0.000 1.131 14 R CA 1.519 57.680 56.100 0.101 0.000 0.960 14 R CB 0.014 30.353 30.300 0.066 0.000 0.856 14 R HN 0.463 nan 8.270 nan 0.000 0.436 15 E N -0.475 119.751 120.200 0.043 0.000 2.072 15 E HA -0.181 4.169 4.350 0.000 0.000 0.191 15 E C 2.140 178.748 176.600 0.012 0.000 0.985 15 E CA 1.020 57.432 56.400 0.019 0.000 0.801 15 E CB 0.048 29.748 29.700 -0.001 0.000 0.750 15 E HN 0.276 nan 8.360 nan 0.000 0.452 16 R N 0.334 120.832 120.500 -0.003 0.000 2.081 16 R HA -0.096 4.244 4.340 0.000 0.000 0.235 16 R C 2.620 178.980 176.300 0.099 0.000 1.131 16 R CA 1.334 57.413 56.100 -0.036 0.000 0.960 16 R CB -0.352 29.780 30.300 -0.279 0.000 0.856 16 R HN 0.027 nan 8.270 nan 0.000 0.436 17 S N 0.635 116.482 115.700 0.245 0.000 2.368 17 S HA -0.187 4.283 4.470 0.000 0.000 0.225 17 S C 1.890 176.477 174.600 -0.022 0.000 1.030 17 S CA 1.481 59.821 58.200 0.233 0.000 0.999 17 S CB -0.053 63.373 63.200 0.377 0.000 0.844 17 S HN 0.208 nan 8.310 nan 0.000 0.459 18 E N 0.867 121.083 120.200 0.027 0.000 2.077 18 E HA -0.068 4.282 4.350 0.000 0.000 0.193 18 E C 1.929 178.503 176.600 -0.044 0.000 0.989 18 E CA 1.113 57.513 56.400 -0.001 0.000 0.800 18 E CB -0.570 29.142 29.700 0.019 0.000 0.746 18 E HN 0.519 nan 8.360 nan 0.000 0.452 19 L N 0.003 121.199 121.223 -0.045 0.000 2.046 19 L HA -0.039 4.301 4.340 0.000 0.000 0.208 19 L C 2.129 178.946 176.870 -0.088 0.000 1.077 19 L CA 2.252 57.063 54.840 -0.048 0.000 0.747 19 L CB -0.815 41.225 42.059 -0.030 0.000 0.896 19 L HN 0.135 nan 8.230 nan 0.000 0.432 20 A N -0.238 122.475 122.820 -0.178 0.000 1.902 20 A HA -0.230 4.090 4.320 0.000 0.000 0.217 20 A C 2.563 179.970 177.584 -0.295 0.000 1.181 20 A CA 1.738 53.605 52.037 -0.284 0.000 0.623 20 A CB -0.709 17.950 19.000 -0.567 0.000 0.818 20 A HN 0.532 nan 8.150 nan 0.000 0.443 21 R N -0.017 120.276 120.500 -0.345 0.000 2.096 21 R HA -0.131 4.209 4.340 0.000 0.000 0.235 21 R C 2.012 178.299 176.300 -0.023 0.000 1.127 21 R CA 1.766 57.803 56.100 -0.104 0.000 0.968 21 R CB -0.246 30.054 30.300 0.001 0.000 0.861 21 R HN 0.517 nan 8.270 nan 0.000 0.440 22 K N -0.664 119.716 120.400 -0.032 0.000 2.097 22 K HA -0.078 4.242 4.320 0.000 0.000 0.206 22 K C 2.044 178.647 176.600 0.005 0.000 1.049 22 K CA 1.337 57.621 56.287 -0.004 0.000 0.933 22 K CB -0.252 32.244 32.500 -0.007 0.000 0.717 22 K HN 0.366 nan 8.250 nan 0.000 0.442 23 G N 1.543 110.340 108.800 -0.004 0.000 2.418 23 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 23 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 23 G C 1.503 176.427 174.900 0.040 0.000 1.158 23 G CA 0.651 45.760 45.100 0.015 0.000 0.771 23 G HN 0.143 nan 8.290 nan 0.000 0.545 24 I N 1.382 121.978 120.570 0.043 0.000 2.315 24 I HA -0.125 4.045 4.170 0.000 0.000 0.248 24 I C 3.174 179.327 176.117 0.060 0.000 1.117 24 I CA 0.932 62.274 61.300 0.070 0.000 1.404 24 I CB -0.193 37.862 38.000 0.092 0.000 1.071 24 I HN 0.223 nan 8.210 nan 0.000 0.419 25 A N 0.361 123.210 122.820 0.048 0.000 2.121 25 A HA -0.152 4.168 4.320 0.000 0.000 0.218 25 A C 2.398 180.006 177.584 0.039 0.000 1.154 25 A CA 1.147 53.210 52.037 0.042 0.000 0.679 25 A CB -0.538 18.484 19.000 0.036 0.000 0.795 25 A HN 0.344 nan 8.150 nan 0.000 0.458 26 R N -1.041 119.484 120.500 0.040 0.000 2.223 26 R HA 0.301 4.641 4.340 0.000 0.000 0.198 26 R C 1.035 177.365 176.300 0.049 0.000 0.984 26 R CA 0.599 56.721 56.100 0.038 0.000 1.018 26 R CB -0.058 30.261 30.300 0.032 0.000 0.945 26 R HN 0.485 nan 8.270 nan 0.000 0.479 27 A N 1.078 123.937 122.820 0.064 0.000 2.249 27 A HA 0.298 4.618 4.320 0.000 0.000 0.281 27 A C -0.426 177.202 177.584 0.073 0.000 1.127 27 A CA -0.363 51.725 52.037 0.085 0.000 0.833 27 A CB 0.405 19.478 19.000 0.122 0.000 1.140 27 A HN 0.015 nan 8.150 nan 0.000 0.502 28 K N 0.554 121.004 120.400 0.084 0.000 2.154 28 K HA 0.380 4.700 4.320 0.000 0.000 0.264 28 K C -0.037 176.595 176.600 0.053 0.000 1.008 28 K CA -0.044 56.282 56.287 0.065 0.000 0.937 28 K CB 1.101 33.645 32.500 0.072 0.000 1.002 28 K HN 0.611 nan 8.250 nan 0.000 0.469 29 S N 0.504 116.229 115.700 0.042 0.000 2.584 29 S HA 0.400 4.870 4.470 0.000 0.000 0.273 29 S C -0.134 174.486 174.600 0.032 0.000 1.311 29 S CA -0.821 57.399 58.200 0.033 0.000 1.034 29 S CB 0.992 64.210 63.200 0.030 0.000 0.939 29 S HN 0.279 nan 8.310 nan 0.000 0.513 30 V N 2.378 122.308 119.914 0.026 0.000 2.841 30 V HA 0.600 4.720 4.120 0.000 0.000 0.310 30 V C -0.665 175.462 176.094 0.055 0.000 1.090 30 V CA -0.712 61.610 62.300 0.037 0.000 0.930 30 V CB 2.006 33.831 31.823 0.002 0.000 1.014 30 V HN 0.638 nan 8.190 nan 0.000 0.425 31 V N 2.234 122.196 119.914 0.080 0.000 2.656 31 V HA 0.913 5.033 4.120 0.000 0.000 0.307 31 V C -0.118 176.041 176.094 0.109 0.000 1.051 31 V CA -0.427 61.923 62.300 0.083 0.000 0.893 31 V CB 2.034 33.887 31.823 0.051 0.000 0.999 31 V HN 1.113 nan 8.190 nan 0.000 0.426 32 A N 5.962 128.834 122.820 0.087 0.000 2.353 32 A HA 0.936 5.256 4.320 0.000 0.000 0.299 32 A C -1.017 176.571 177.584 0.006 0.000 1.089 32 A CA -0.464 51.568 52.037 -0.009 0.000 0.736 32 A CB 1.162 20.169 19.000 0.012 0.000 1.195 32 A HN 1.139 nan 8.150 nan 0.000 0.447 33 L N 0.289 121.506 121.223 -0.010 0.000 2.409 33 L HA 1.010 5.350 4.340 0.000 0.000 0.262 33 L C -0.069 176.893 176.870 0.155 0.000 0.992 33 L CA -1.050 53.861 54.840 0.118 0.000 0.817 33 L CB 2.065 44.260 42.059 0.226 0.000 1.350 33 L HN 0.706 nan 8.230 nan 0.000 0.411 34 A N 2.007 124.961 122.820 0.223 0.000 2.354 34 A HA 0.660 4.980 4.320 0.000 0.000 0.269 34 A C -0.771 177.015 177.584 0.336 0.000 1.109 34 A CA -0.100 52.072 52.037 0.224 0.000 0.800 34 A CB 0.109 19.215 19.000 0.177 0.000 1.045 34 A HN 0.935 nan 8.150 nan 0.000 0.489 35 Y N -1.372 118.962 120.300 0.056 0.000 2.965 35 Y HA 0.678 5.227 4.550 -0.000 0.000 0.310 35 Y C 1.143 177.046 175.900 0.005 0.000 1.480 35 Y CA -0.360 57.749 58.100 0.015 0.000 1.094 35 Y CB 0.709 39.164 38.460 -0.009 0.000 1.377 35 Y HN 0.621 nan 8.280 nan 0.000 0.514 36 A N 0.641 123.418 122.820 -0.072 0.000 1.877 36 A HA 0.041 4.361 4.320 0.000 0.000 0.216 36 A C 1.884 179.230 177.584 -0.396 0.000 1.186 36 A CA 1.881 53.819 52.037 -0.165 0.000 0.620 36 A CB -1.692 17.306 19.000 -0.002 0.000 0.822 36 A HN 1.159 nan 8.150 nan 0.000 0.443 37 G N -2.349 105.957 108.800 -0.823 0.000 3.088 37 G HA2 0.448 4.408 3.960 0.000 0.000 0.212 37 G HA3 0.448 4.408 3.960 0.000 0.000 0.212 37 G C 0.730 175.199 174.900 -0.719 0.000 1.173 37 G CA 0.785 45.504 45.100 -0.635 0.000 0.779 37 G HN 1.439 nan 8.290 nan 0.000 0.540 38 G N -1.325 106.902 108.800 -0.955 0.000 2.174 38 G HA2 0.152 4.112 3.960 0.000 0.000 0.070 38 G HA3 0.152 4.112 3.960 0.000 0.000 0.070 38 G C -1.355 173.394 174.900 -0.252 0.000 1.120 38 G CA 0.048 44.889 45.100 -0.433 0.000 1.194 38 G HN 0.627 nan 8.290 nan 0.000 0.435 39 V N 0.890 120.808 119.914 0.008 0.000 2.709 39 V HA 0.756 4.876 4.120 0.000 0.000 0.308 39 V C -0.867 175.282 176.094 0.091 0.000 1.062 39 V CA -0.541 61.788 62.300 0.048 0.000 0.901 39 V CB 1.663 33.396 31.823 -0.149 0.000 1.003 39 V HN 1.056 nan 8.190 nan 0.000 0.425 40 L N 4.562 125.780 121.223 -0.007 0.000 2.341 40 L HA 0.744 5.084 4.340 0.000 0.000 0.278 40 L C -1.478 175.252 176.870 -0.232 0.000 1.005 40 L CA 0.150 54.935 54.840 -0.091 0.000 0.818 40 L CB 1.403 43.366 42.059 -0.159 0.000 1.259 40 L HN 0.455 nan 8.230 nan 0.000 0.418 41 F N 4.852 124.847 119.950 0.075 0.000 2.426 41 F HA 0.651 5.178 4.527 0.000 0.000 0.348 41 F C -0.335 175.491 175.800 0.044 0.000 1.124 41 F CA -0.677 57.369 58.000 0.077 0.000 1.008 41 F CB 1.991 41.066 39.000 0.125 0.000 1.139 41 F HN 0.138 nan 8.300 nan 0.000 0.452 42 V N 3.145 123.181 119.914 0.202 0.000 2.443 42 V HA 0.835 4.955 4.120 0.000 0.000 0.293 42 V C -0.428 175.730 176.094 0.107 0.000 1.021 42 V CA -0.854 61.518 62.300 0.120 0.000 0.848 42 V CB 1.369 33.225 31.823 0.055 0.000 0.998 42 V HN 0.865 nan 8.190 nan 0.000 0.424 43 A N 3.210 126.088 122.820 0.097 0.000 2.365 43 A HA 0.757 5.077 4.320 0.000 0.000 0.318 43 A C -0.321 177.301 177.584 0.063 0.000 1.091 43 A CA -0.665 51.417 52.037 0.076 0.000 0.763 43 A CB 1.337 20.383 19.000 0.077 0.000 1.248 43 A HN 0.887 nan 8.150 nan 0.000 0.442 44 E N 1.999 122.231 120.200 0.053 0.000 2.003 44 E HA 0.222 4.572 4.350 0.000 0.000 0.279 44 E C -0.887 175.747 176.600 0.056 0.000 1.132 44 E CA -0.184 56.243 56.400 0.046 0.000 0.888 44 E CB 0.225 29.948 29.700 0.038 0.000 1.056 44 E HN 0.490 nan 8.360 nan 0.000 0.399 45 N N 6.331 125.064 118.700 0.056 0.000 2.581 45 N HA 0.208 4.948 4.740 0.000 0.000 0.279 45 N C -2.237 173.299 175.510 0.042 0.000 1.124 45 N CA -2.058 51.029 53.050 0.062 0.000 0.833 45 N CB 1.749 40.287 38.487 0.085 0.000 1.338 45 N HN 0.252 nan 8.380 nan 0.000 0.533 46 P HA -0.064 nan 4.420 nan 0.000 0.217 46 P C 0.414 177.719 177.300 0.009 0.000 1.151 46 P CA 0.571 63.681 63.100 0.017 0.000 0.828 46 P CB 0.240 31.946 31.700 0.011 0.000 0.788 47 S N 0.299 116.000 115.700 0.001 0.000 2.516 47 S HA 0.062 4.532 4.470 0.000 0.000 0.282 47 S C 1.629 176.226 174.600 -0.004 0.000 1.286 47 S CA -0.571 57.618 58.200 -0.018 0.000 1.066 47 S CB 0.348 63.514 63.200 -0.057 0.000 0.884 47 S HN 0.080 nan 8.310 nan 0.000 0.491 48 R N 3.409 123.905 120.500 -0.007 0.000 2.062 48 R HA -0.043 4.297 4.340 0.000 0.000 0.229 48 R C 2.103 178.408 176.300 0.007 0.000 1.128 48 R CA 1.632 57.736 56.100 0.007 0.000 0.960 48 R CB -1.045 29.258 30.300 0.004 0.000 0.855 48 R HN 0.680 nan 8.270 nan 0.000 0.432 49 S N 1.968 117.657 115.700 -0.018 0.000 2.371 49 S HA 0.033 4.503 4.470 0.000 0.000 0.224 49 S C 1.183 175.759 174.600 -0.040 0.000 1.029 49 S CA 0.461 58.645 58.200 -0.025 0.000 0.978 49 S CB -0.391 62.782 63.200 -0.046 0.000 0.833 49 S HN 0.137 nan 8.310 nan 0.000 0.466 50 L N 2.484 123.635 121.223 -0.121 0.000 2.290 50 L HA 0.368 4.708 4.340 0.000 0.000 0.284 50 L C -0.079 176.824 176.870 0.055 0.000 1.078 50 L CA -0.255 54.449 54.840 -0.226 0.000 0.815 50 L CB 0.598 42.246 42.059 -0.685 0.000 1.162 50 L HN 0.258 nan 8.230 nan 0.000 0.435 51 Q N 2.963 122.941 119.800 0.297 0.000 2.337 51 Q HA 0.330 4.670 4.340 0.000 0.000 0.266 51 Q C -0.309 175.995 176.000 0.506 0.000 1.023 51 Q CA -0.746 55.258 55.803 0.335 0.000 0.829 51 Q CB 2.655 31.535 28.738 0.236 0.000 1.306 51 Q HN 0.487 nan 8.270 nan 0.000 0.449 52 K N 0.946 121.561 120.400 0.359 0.000 2.361 52 K HA 0.266 4.586 4.320 0.000 0.000 0.194 52 K C 0.175 176.848 176.600 0.123 0.000 1.032 52 K CA 0.472 56.898 56.287 0.233 0.000 1.048 52 K CB 0.593 33.145 32.500 0.088 0.000 0.842 52 K HN 0.466 nan 8.250 nan 0.000 0.526 53 I N 0.027 120.690 120.570 0.155 0.000 2.509 53 I HA 0.234 4.404 4.170 0.000 0.000 0.293 53 I C -0.417 175.764 176.117 0.105 0.000 1.020 53 I CA -0.713 60.633 61.300 0.076 0.000 1.088 53 I CB 2.117 40.145 38.000 0.047 0.000 1.267 53 I HN -0.156 nan 8.210 nan 0.000 0.430 54 S N 3.742 119.412 115.700 -0.051 0.000 2.615 54 S HA 0.316 4.786 4.470 0.000 0.000 0.269 54 S C -1.512 172.587 174.600 -0.835 0.000 1.161 54 S CA -0.711 57.262 58.200 -0.378 0.000 0.817 54 S CB 1.883 64.940 63.200 -0.238 0.000 1.131 54 S HN 0.684 nan 8.310 nan 0.000 0.467 55 E N 2.044 121.565 120.200 -1.132 0.000 2.197 55 E HA 0.413 4.763 4.350 0.000 0.000 0.281 55 E C 0.078 176.511 176.600 -0.278 0.000 0.995 55 E CA -0.452 55.440 56.400 -0.846 0.000 0.808 55 E CB 0.794 30.019 29.700 -0.793 0.000 1.093 55 E HN 0.665 nan 8.360 nan 0.000 0.394 56 L N 3.925 125.117 121.223 -0.053 0.000 2.269 56 L HA 0.241 4.581 4.340 0.000 0.000 0.200 56 L C 0.235 177.240 176.870 0.226 0.000 1.069 56 L CA 0.243 55.137 54.840 0.088 0.000 0.804 56 L CB 0.261 42.429 42.059 0.182 0.000 0.987 56 L HN 0.580 nan 8.230 nan 0.000 0.468 57 Y N -0.998 119.326 120.300 0.039 0.000 2.840 57 Y HA 0.132 4.682 4.550 0.000 0.000 0.324 57 Y C 0.309 176.254 175.900 0.075 0.000 1.378 57 Y CA -1.144 56.990 58.100 0.058 0.000 1.077 57 Y CB 0.736 39.241 38.460 0.076 0.000 1.361 57 Y HN -0.132 nan 8.280 nan 0.000 0.459 58 D N 0.027 120.364 120.400 -0.105 0.000 2.123 58 D HA -0.116 4.524 4.640 0.000 0.000 0.196 58 D C 1.183 177.521 176.300 0.064 0.000 0.992 58 D CA 1.571 55.542 54.000 -0.049 0.000 0.833 58 D CB 0.204 40.970 40.800 -0.056 0.000 0.954 58 D HN 0.312 nan 8.370 nan 0.000 0.455 59 R N 0.070 120.624 120.500 0.091 0.000 2.472 59 R HA 0.223 4.563 4.340 0.000 0.000 0.279 59 R C -0.255 176.134 176.300 0.149 0.000 0.953 59 R CA -0.023 56.106 56.100 0.048 0.000 1.088 59 R CB 1.295 31.494 30.300 -0.168 0.000 1.197 59 R HN 0.035 nan 8.270 nan 0.000 0.536 60 V N 0.192 120.234 119.914 0.215 0.000 2.495 60 V HA 0.682 4.802 4.120 0.000 0.000 0.298 60 V C 0.416 176.672 176.094 0.269 0.000 1.031 60 V CA -0.960 61.490 62.300 0.251 0.000 0.871 60 V CB 1.853 33.823 31.823 0.245 0.000 0.988 60 V HN 0.224 nan 8.190 nan 0.000 0.432 61 G N 2.413 111.421 108.800 0.346 0.000 2.498 61 G HA2 0.740 4.700 3.960 0.000 0.000 0.312 61 G HA3 0.740 4.700 3.960 0.000 0.000 0.312 61 G C -1.788 173.275 174.900 0.272 0.000 1.230 61 G CA -0.583 44.716 45.100 0.330 0.000 0.968 61 G HN 0.570 nan 8.290 nan 0.000 0.481 62 F N 1.081 120.931 119.950 -0.166 0.000 2.540 62 F HA 0.760 5.287 4.527 0.000 0.000 0.317 62 F C -0.187 175.391 175.800 -0.370 0.000 1.104 62 F CA -0.733 57.171 58.000 -0.160 0.000 0.913 62 F CB 2.127 41.067 39.000 -0.100 0.000 1.170 62 F HN 0.740 nan 8.300 nan 0.000 0.450 63 A N 4.129 126.460 122.820 -0.816 0.000 2.486 63 A HA 0.963 5.283 4.320 0.000 0.000 0.300 63 A C -1.716 175.323 177.584 -0.909 0.000 1.048 63 A CA -0.154 51.520 52.037 -0.604 0.000 0.696 63 A CB 1.371 20.259 19.000 -0.187 0.000 1.278 63 A HN 1.524 nan 8.150 nan 0.000 0.405 64 A N 0.270 122.655 122.820 -0.726 0.000 2.594 64 A HA 1.008 5.328 4.320 0.000 0.000 0.291 64 A C -0.479 176.655 177.584 -0.751 0.000 1.105 64 A CA -0.034 51.506 52.037 -0.827 0.000 0.694 64 A CB 1.387 19.772 19.000 -1.025 0.000 1.291 64 A HN 2.583 nan 8.150 nan 0.000 0.410 65 A N -0.428 122.091 122.820 -0.501 0.000 2.498 65 A HA 1.023 5.343 4.320 0.000 0.000 0.298 65 A C 0.364 177.983 177.584 0.058 0.000 1.075 65 A CA 0.277 52.199 52.037 -0.192 0.000 0.714 65 A CB 1.214 20.172 19.000 -0.072 0.000 1.299 65 A HN 2.886 nan 8.150 nan 0.000 0.407 66 G N 0.482 109.443 108.800 0.268 0.000 2.301 66 G HA2 0.087 4.046 3.960 0.000 0.000 0.194 66 G HA3 0.087 4.046 3.960 0.000 0.000 0.194 66 G C -0.444 174.667 174.900 0.350 0.000 1.266 66 G CA -0.162 45.117 45.100 0.298 0.000 1.210 66 G HN 0.918 nan 8.290 nan 0.000 0.524 67 K N 0.642 121.158 120.400 0.192 0.000 2.285 67 K HA 0.516 4.836 4.320 0.000 0.000 0.286 67 K C 1.212 177.624 176.600 -0.313 0.000 1.072 67 K CA -0.389 55.896 56.287 -0.003 0.000 0.913 67 K CB 0.353 32.814 32.500 -0.065 0.000 1.067 67 K HN 0.417 nan 8.250 nan 0.000 0.479 68 F N 5.098 124.697 119.950 -0.585 0.000 2.027 68 F HA -0.379 4.148 4.527 0.000 0.000 0.297 68 F C 1.585 176.874 175.800 -0.852 0.000 1.129 68 F CA 2.769 60.106 58.000 -1.104 0.000 1.195 68 F CB -0.408 38.266 39.000 -0.543 0.000 0.960 68 F HN 0.844 nan 8.300 nan 0.000 0.485 69 N N -0.583 117.858 118.700 -0.431 0.000 2.258 69 N HA -0.232 4.508 4.740 0.000 0.000 0.187 69 N C 1.462 176.685 175.510 -0.479 0.000 1.012 69 N CA 1.853 54.669 53.050 -0.389 0.000 0.870 69 N CB -0.636 37.751 38.487 -0.167 0.000 0.977 69 N HN 0.557 nan 8.380 nan 0.000 0.434 70 E N -0.208 119.661 120.200 -0.551 0.000 2.060 70 E HA -0.078 4.272 4.350 0.000 0.000 0.189 70 E C 1.543 177.966 176.600 -0.296 0.000 0.974 70 E CA 1.081 57.089 56.400 -0.654 0.000 0.808 70 E CB -0.179 28.965 29.700 -0.926 0.000 0.768 70 E HN 0.665 nan 8.360 nan 0.000 0.453 71 F N 0.804 120.617 119.950 -0.228 0.000 2.456 71 F HA 0.093 4.620 4.527 0.000 0.000 0.298 71 F C 1.574 177.262 175.800 -0.186 0.000 1.104 71 F CA 0.799 58.749 58.000 -0.083 0.000 1.435 71 F CB -0.495 38.526 39.000 0.035 0.000 1.078 71 F HN -0.130 nan 8.300 nan 0.000 0.546 72 D N 0.469 120.601 120.400 -0.448 0.000 2.149 72 D HA -0.182 4.458 4.640 0.000 0.000 0.201 72 D C 2.073 178.230 176.300 -0.238 0.000 0.972 72 D CA 1.133 54.851 54.000 -0.470 0.000 0.835 72 D CB -0.332 39.886 40.800 -0.971 0.000 0.966 72 D HN 0.189 nan 8.370 nan 0.000 0.476 73 N N -0.193 118.400 118.700 -0.178 0.000 2.104 73 N HA -0.138 4.602 4.740 0.000 0.000 0.190 73 N C 1.560 177.107 175.510 0.062 0.000 1.024 73 N CA 0.672 53.704 53.050 -0.029 0.000 0.853 73 N CB -0.075 38.441 38.487 0.049 0.000 1.008 73 N HN 0.197 nan 8.380 nan 0.000 0.424 74 L N 1.548 122.846 121.223 0.126 0.000 2.156 74 L HA -0.010 4.330 4.340 0.000 0.000 0.208 74 L C 2.487 179.450 176.870 0.156 0.000 1.095 74 L CA 1.088 56.063 54.840 0.225 0.000 0.770 74 L CB -0.927 41.283 42.059 0.252 0.000 0.914 74 L HN 0.139 nan 8.230 nan 0.000 0.439 75 R N -0.353 120.055 120.500 -0.154 0.000 2.073 75 R HA -0.136 4.204 4.340 0.000 0.000 0.234 75 R C 2.351 178.528 176.300 -0.205 0.000 1.134 75 R CA 1.332 57.110 56.100 -0.536 0.000 0.952 75 R CB -0.038 29.793 30.300 -0.781 0.000 0.850 75 R HN 0.271 nan 8.270 nan 0.000 0.433 76 R N -0.778 119.651 120.500 -0.118 0.000 2.115 76 R HA -0.049 4.291 4.340 0.000 0.000 0.230 76 R C 2.296 178.603 176.300 0.011 0.000 1.111 76 R CA 1.172 57.241 56.100 -0.052 0.000 0.976 76 R CB -0.321 29.953 30.300 -0.043 0.000 0.870 76 R HN 0.373 nan 8.270 nan 0.000 0.445 77 G N 0.222 109.054 108.800 0.055 0.000 2.403 77 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 77 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 77 G C 1.460 176.409 174.900 0.082 0.000 1.154 77 G CA 0.656 45.805 45.100 0.081 0.000 0.784 77 G HN 0.426 nan 8.290 nan 0.000 0.538 78 G N 1.047 109.904 108.800 0.095 0.000 2.402 78 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 78 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 78 G C 1.750 176.707 174.900 0.095 0.000 1.162 78 G CA 0.681 45.803 45.100 0.036 0.000 0.777 78 G HN 0.420 nan 8.290 nan 0.000 0.539 79 I N 0.196 120.804 120.570 0.063 0.000 2.226 79 I HA -0.189 3.981 4.170 0.000 0.000 0.245 79 I C 2.827 178.986 176.117 0.070 0.000 1.100 79 I CA 1.408 62.746 61.300 0.064 0.000 1.374 79 I CB -0.127 37.880 38.000 0.011 0.000 1.057 79 I HN 0.183 nan 8.210 nan 0.000 0.413 80 Q N 0.764 120.601 119.800 0.062 0.000 2.096 80 Q HA -0.258 4.082 4.340 0.000 0.000 0.204 80 Q C 2.041 178.079 176.000 0.064 0.000 0.982 80 Q CA 2.018 57.853 55.803 0.054 0.000 0.850 80 Q CB -0.460 28.311 28.738 0.056 0.000 0.901 80 Q HN 0.487 nan 8.270 nan 0.000 0.422 81 F N 0.057 119.975 119.950 -0.053 0.000 2.084 81 F HA -0.046 4.481 4.527 -0.000 0.000 0.296 81 F C 1.980 177.725 175.800 -0.091 0.000 1.111 81 F CA 1.608 59.562 58.000 -0.077 0.000 1.224 81 F CB -0.811 38.109 39.000 -0.133 0.000 0.991 81 F HN 0.138 nan 8.300 nan 0.000 0.471 82 A N 0.127 122.916 122.820 -0.053 0.000 1.883 82 A HA -0.231 4.089 4.320 0.000 0.000 0.217 82 A C 1.955 179.349 177.584 -0.316 0.000 1.186 82 A CA 2.174 54.048 52.037 -0.273 0.000 0.624 82 A CB -1.128 17.797 19.000 -0.125 0.000 0.822 82 A HN 0.483 nan 8.150 nan 0.000 0.444 83 D N -0.926 119.458 120.400 -0.027 0.000 2.178 83 D HA -0.063 4.577 4.640 0.000 0.000 0.202 83 D C 1.951 178.261 176.300 0.017 0.000 0.974 83 D CA 1.665 55.726 54.000 0.101 0.000 0.841 83 D CB -0.502 40.362 40.800 0.107 0.000 0.953 83 D HN 0.414 nan 8.370 nan 0.000 0.478 84 T N 0.785 115.286 114.554 -0.088 0.000 2.812 84 T HA -0.050 4.300 4.350 0.000 0.000 0.264 84 T C 1.930 176.559 174.700 -0.119 0.000 1.042 84 T CA 0.587 62.638 62.100 -0.082 0.000 1.140 84 T CB 0.244 69.043 68.868 -0.117 0.000 0.870 84 T HN 0.018 nan 8.240 nan 0.000 0.445 85 R N 0.893 121.216 120.500 -0.294 0.000 2.075 85 R HA 0.051 4.391 4.340 0.000 0.000 0.232 85 R C 2.800 179.082 176.300 -0.030 0.000 1.126 85 R CA 1.360 57.339 56.100 -0.203 0.000 0.963 85 R CB -1.285 28.739 30.300 -0.459 0.000 0.858 85 R HN 0.475 nan 8.270 nan 0.000 0.435 86 G N -0.447 108.298 108.800 -0.091 0.000 2.432 86 G HA2 -0.300 3.660 3.960 0.000 0.000 0.219 86 G HA3 -0.300 3.660 3.960 0.000 0.000 0.219 86 G C 1.352 176.338 174.900 0.144 0.000 1.135 86 G CA 0.444 45.586 45.100 0.070 0.000 0.767 86 G HN 0.343 nan 8.290 nan 0.000 0.550 87 Y N 1.497 121.787 120.300 -0.017 0.000 2.365 87 Y HA 0.337 4.887 4.550 -0.000 0.000 0.293 87 Y C 2.738 178.561 175.900 -0.128 0.000 1.119 87 Y CA 0.692 58.766 58.100 -0.044 0.000 1.203 87 Y CB -0.063 38.370 38.460 -0.045 0.000 1.026 87 Y HN 0.209 nan 8.280 nan 0.000 0.549 88 A N -1.379 121.286 122.820 -0.258 0.000 2.016 88 A HA 0.043 4.363 4.320 0.000 0.000 0.217 88 A C 0.699 177.782 177.584 -0.835 0.000 1.162 88 A CA 1.123 52.808 52.037 -0.587 0.000 0.662 88 A CB -0.470 18.140 19.000 -0.650 0.000 0.812 88 A HN 0.513 nan 8.150 nan 0.000 0.450 89 Y N -1.625 118.600 120.300 -0.125 0.000 2.502 89 Y HA 0.535 5.085 4.550 -0.000 0.000 0.106 89 Y C 0.151 176.003 175.900 -0.080 0.000 0.968 89 Y CA -0.423 57.619 58.100 -0.096 0.000 1.766 89 Y CB 0.063 38.474 38.460 -0.081 0.000 1.112 89 Y HN 0.199 nan 8.280 nan 0.000 0.272 90 D N -1.787 118.701 120.400 0.147 0.000 2.583 90 D HA 0.346 4.986 4.640 0.000 0.000 0.248 90 D C 0.312 176.696 176.300 0.140 0.000 1.209 90 D CA -0.527 53.529 54.000 0.094 0.000 0.848 90 D CB 1.396 42.234 40.800 0.063 0.000 1.431 90 D HN 0.189 nan 8.370 nan 0.000 0.436 91 R N 0.407 121.021 120.500 0.190 0.000 2.113 91 R HA -0.125 4.215 4.340 0.000 0.000 0.244 91 R C 1.457 177.941 176.300 0.307 0.000 1.142 91 R CA 1.123 57.424 56.100 0.334 0.000 0.953 91 R CB -0.201 30.265 30.300 0.277 0.000 0.860 91 R HN 0.333 nan 8.270 nan 0.000 0.438 92 R N 0.708 121.312 120.500 0.174 0.000 2.346 92 R HA -0.045 4.295 4.340 0.000 0.000 0.199 92 R C 0.516 176.865 176.300 0.082 0.000 1.015 92 R CA 0.531 56.693 56.100 0.103 0.000 1.058 92 R CB 0.083 30.350 30.300 -0.056 0.000 0.921 92 R HN 0.347 nan 8.270 nan 0.000 0.475 93 D N -0.095 120.353 120.400 0.080 0.000 2.367 93 D HA 0.028 4.668 4.640 0.000 0.000 0.207 93 D C 0.177 176.470 176.300 -0.012 0.000 1.034 93 D CA 0.344 54.355 54.000 0.017 0.000 0.861 93 D CB 0.739 41.542 40.800 0.004 0.000 0.943 93 D HN -0.087 nan 8.370 nan 0.000 0.515 94 V N 1.856 121.765 119.914 -0.007 0.000 2.498 94 V HA 0.293 4.413 4.120 0.000 0.000 0.279 94 V C 0.697 176.818 176.094 0.045 0.000 1.048 94 V CA -0.086 62.158 62.300 -0.094 0.000 0.967 94 V CB 1.412 32.969 31.823 -0.443 0.000 0.988 94 V HN 0.150 nan 8.190 nan 0.000 0.473 95 T N 1.054 115.634 114.554 0.043 0.000 2.901 95 T HA 0.562 4.912 4.350 0.000 0.000 0.293 95 T C 1.056 175.791 174.700 0.057 0.000 1.084 95 T CA 0.020 62.169 62.100 0.082 0.000 1.008 95 T CB 1.837 70.746 68.868 0.067 0.000 1.170 95 T HN 0.636 nan 8.240 nan 0.000 0.509 96 G N -0.017 108.833 108.800 0.083 0.000 2.421 96 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 96 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 96 G C 1.417 176.186 174.900 -0.219 0.000 1.143 96 G CA 0.495 45.627 45.100 0.052 0.000 0.784 96 G HN 0.827 nan 8.290 nan 0.000 0.541 97 R N 0.317 120.674 120.500 -0.238 0.000 2.081 97 R HA -0.110 4.230 4.340 0.000 0.000 0.235 97 R C 2.512 178.642 176.300 -0.284 0.000 1.131 97 R CA 1.892 57.735 56.100 -0.429 0.000 0.960 97 R CB -0.427 29.802 30.300 -0.118 0.000 0.856 97 R HN 0.520 nan 8.270 nan 0.000 0.436 98 Q N 0.398 120.118 119.800 -0.134 0.000 2.084 98 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 98 Q C 2.212 178.128 176.000 -0.140 0.000 0.978 98 Q CA 1.547 57.306 55.803 -0.073 0.000 0.844 98 Q CB -0.057 28.701 28.738 0.033 0.000 0.898 98 Q HN 0.418 nan 8.270 nan 0.000 0.426 99 L N 0.121 121.264 121.223 -0.133 0.000 2.056 99 L HA -0.105 4.235 4.340 0.000 0.000 0.207 99 L C 2.549 179.257 176.870 -0.270 0.000 1.078 99 L CA 1.028 55.723 54.840 -0.241 0.000 0.749 99 L CB -0.461 41.552 42.059 -0.077 0.000 0.901 99 L HN 0.307 nan 8.230 nan 0.000 0.433 100 A N -0.193 122.508 122.820 -0.199 0.000 1.933 100 A HA -0.245 4.075 4.320 0.000 0.000 0.218 100 A C 2.162 179.665 177.584 -0.134 0.000 1.175 100 A CA 1.915 53.873 52.037 -0.132 0.000 0.628 100 A CB -0.687 18.057 19.000 -0.427 0.000 0.814 100 A HN 0.475 nan 8.150 nan 0.000 0.444 101 N N 0.228 118.799 118.700 -0.215 0.000 2.084 101 N HA -0.134 4.606 4.740 0.000 0.000 0.190 101 N C 1.800 177.187 175.510 -0.206 0.000 1.030 101 N CA 1.739 54.684 53.050 -0.176 0.000 0.849 101 N CB -0.355 38.032 38.487 -0.167 0.000 1.012 101 N HN 0.232 nan 8.380 nan 0.000 0.423 102 V N 0.490 120.188 119.914 -0.360 0.000 2.427 102 V HA -0.194 3.926 4.120 0.000 0.000 0.248 102 V C 1.730 177.631 176.094 -0.322 0.000 1.051 102 V CA 1.422 63.419 62.300 -0.506 0.000 1.048 102 V CB -0.662 30.502 31.823 -1.099 0.000 0.666 102 V HN 0.250 nan 8.190 nan 0.000 0.456 103 Y N 0.773 120.950 120.300 -0.205 0.000 2.224 103 Y HA -0.070 4.480 4.550 -0.000 0.000 0.289 103 Y C 2.547 178.394 175.900 -0.089 0.000 1.146 103 Y CA 1.135 59.170 58.100 -0.108 0.000 1.182 103 Y CB -1.206 37.224 38.460 -0.050 0.000 0.983 103 Y HN 0.319 nan 8.280 nan 0.000 0.524 104 A N -0.344 122.511 122.820 0.058 0.000 1.902 104 A HA -0.267 4.053 4.320 0.000 0.000 0.217 104 A C 2.249 179.820 177.584 -0.021 0.000 1.181 104 A CA 1.800 53.836 52.037 -0.001 0.000 0.623 104 A CB -0.822 18.159 19.000 -0.032 0.000 0.818 104 A HN 0.539 nan 8.150 nan 0.000 0.443 105 Q N -0.707 119.065 119.800 -0.048 0.000 2.084 105 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 105 Q C 1.944 177.921 176.000 -0.037 0.000 0.978 105 Q CA 2.108 57.879 55.803 -0.053 0.000 0.844 105 Q CB -0.292 28.394 28.738 -0.086 0.000 0.898 105 Q HN 0.582 nan 8.270 nan 0.000 0.426 106 T N 1.436 115.971 114.554 -0.032 0.000 2.777 106 T HA -0.092 4.258 4.350 0.000 0.000 0.266 106 T C 1.683 176.367 174.700 -0.027 0.000 1.040 106 T CA 0.787 62.873 62.100 -0.023 0.000 1.141 106 T CB -0.081 68.797 68.868 0.017 0.000 0.868 106 T HN 0.164 nan 8.240 nan 0.000 0.444 107 L N 1.286 122.514 121.223 0.008 0.000 2.046 107 L HA 0.051 4.391 4.340 0.000 0.000 0.208 107 L C 2.867 179.761 176.870 0.041 0.000 1.077 107 L CA 1.812 56.660 54.840 0.013 0.000 0.747 107 L CB -1.812 40.264 42.059 0.029 0.000 0.896 107 L HN 0.377 nan 8.230 nan 0.000 0.432 108 G N -1.472 107.344 108.800 0.026 0.000 2.418 108 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 108 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 108 G C 1.580 176.531 174.900 0.086 0.000 1.158 108 G CA 1.234 46.370 45.100 0.061 0.000 0.771 108 G HN 0.356 nan 8.290 nan 0.000 0.545 109 T N 1.364 115.934 114.554 0.027 0.000 2.746 109 T HA -0.034 4.316 4.350 0.000 0.000 0.267 109 T C 2.389 177.089 174.700 -0.000 0.000 1.039 109 T CA 0.958 63.063 62.100 0.008 0.000 1.142 109 T CB -0.142 68.714 68.868 -0.021 0.000 0.866 109 T HN 0.259 nan 8.240 nan 0.000 0.444 110 I N 0.147 120.697 120.570 -0.033 0.000 2.252 110 I HA -0.111 4.059 4.170 0.000 0.000 0.245 110 I C 2.123 178.260 176.117 0.032 0.000 1.102 110 I CA 1.226 62.476 61.300 -0.083 0.000 1.385 110 I CB -0.384 37.437 38.000 -0.298 0.000 1.064 110 I HN 0.137 nan 8.210 nan 0.000 0.414 111 F N 1.534 121.467 119.950 -0.029 0.000 2.171 111 F HA -0.218 4.309 4.527 0.000 0.000 0.300 111 F C 2.455 178.266 175.800 0.018 0.000 1.090 111 F CA 1.860 59.877 58.000 0.028 0.000 1.293 111 F CB -0.348 38.696 39.000 0.072 0.000 1.013 111 F HN -0.066 nan 8.300 nan 0.000 0.486 112 T N -0.392 114.197 114.554 0.057 0.000 2.837 112 T HA -0.075 4.275 4.350 0.000 0.000 0.248 112 T C 1.761 176.425 174.700 -0.060 0.000 1.033 112 T CA 1.308 63.391 62.100 -0.028 0.000 1.150 112 T CB -0.181 68.715 68.868 0.047 0.000 0.865 112 T HN 0.250 nan 8.240 nan 0.000 0.425 113 E N 1.119 121.301 120.200 -0.030 0.000 2.072 113 E HA -0.006 4.344 4.350 0.000 0.000 0.191 113 E C 0.951 177.526 176.600 -0.042 0.000 0.985 113 E CA 0.580 56.960 56.400 -0.033 0.000 0.801 113 E CB 0.048 29.734 29.700 -0.022 0.000 0.750 113 E HN 0.535 nan 8.360 nan 0.000 0.452 114 Q N -0.207 119.566 119.800 -0.046 0.000 2.417 114 Q HA 0.210 4.550 4.340 0.000 0.000 0.241 114 Q C 0.992 176.969 176.000 -0.040 0.000 1.008 114 Q CA -0.063 55.720 55.803 -0.034 0.000 0.901 114 Q CB 1.174 29.897 28.738 -0.025 0.000 1.259 114 Q HN 0.142 nan 8.270 nan 0.000 0.489 115 A N 2.322 125.132 122.820 -0.017 0.000 1.933 115 A HA -0.124 4.196 4.320 0.000 0.000 0.218 115 A C 0.777 178.349 177.584 -0.020 0.000 1.175 115 A CA 1.433 53.458 52.037 -0.019 0.000 0.628 115 A CB 0.170 19.169 19.000 -0.003 0.000 0.814 115 A HN 0.560 nan 8.150 nan 0.000 0.444 116 K N -0.112 120.295 120.400 0.012 0.000 2.482 116 K HA 0.404 4.724 4.320 0.000 0.000 0.251 116 K C -3.161 173.493 176.600 0.091 0.000 0.936 116 K CA -2.325 53.982 56.287 0.033 0.000 0.791 116 K CB 2.340 34.872 32.500 0.054 0.000 1.213 116 K HN 0.018 nan 8.250 nan 0.000 0.428 117 P HA 0.091 nan 4.420 nan 0.000 0.276 117 P C -0.944 176.563 177.300 0.345 0.000 1.252 117 P CA -0.412 62.816 63.100 0.213 0.000 0.802 117 P CB 0.512 32.378 31.700 0.277 0.000 1.035 118 Y N 0.445 120.832 120.300 0.145 0.000 2.402 118 Y HA 0.070 4.620 4.550 -0.000 0.000 0.333 118 Y C 1.302 177.267 175.900 0.109 0.000 1.076 118 Y CA -0.255 57.912 58.100 0.112 0.000 1.299 118 Y CB -0.110 38.420 38.460 0.117 0.000 1.197 118 Y HN 0.364 nan 8.280 nan 0.000 0.517 119 E N 3.455 123.746 120.200 0.150 0.000 2.148 119 E HA 0.281 4.631 4.350 0.000 0.000 0.308 119 E C -0.577 176.107 176.600 0.139 0.000 1.278 119 E CA -0.269 56.187 56.400 0.092 0.000 1.368 119 E CB -0.094 29.628 29.700 0.037 0.000 1.229 119 E HN 0.387 nan 8.360 nan 0.000 0.494 120 V N -1.840 118.196 119.914 0.204 0.000 3.130 120 V HA 0.606 4.726 4.120 0.000 0.000 0.310 120 V C -0.761 175.424 176.094 0.152 0.000 1.158 120 V CA -1.054 61.366 62.300 0.199 0.000 1.029 120 V CB 2.467 34.435 31.823 0.243 0.000 1.057 120 V HN 0.241 nan 8.190 nan 0.000 0.436 121 E N 1.362 121.590 120.200 0.047 0.000 2.278 121 E HA 0.642 4.992 4.350 0.000 0.000 0.272 121 E C -2.174 174.333 176.600 -0.155 0.000 0.890 121 E CA -0.664 55.723 56.400 -0.022 0.000 0.770 121 E CB 2.050 31.749 29.700 -0.001 0.000 1.212 121 E HN 0.704 nan 8.360 nan 0.000 0.415 122 L N 2.807 123.909 121.223 -0.201 0.000 2.334 122 L HA 0.550 4.890 4.340 0.000 0.000 0.273 122 L C -0.806 175.897 176.870 -0.278 0.000 1.013 122 L CA -0.852 53.764 54.840 -0.374 0.000 0.816 122 L CB 1.704 43.501 42.059 -0.437 0.000 1.278 122 L HN 0.672 nan 8.230 nan 0.000 0.431 123 C N 3.023 122.113 119.300 -0.349 0.000 2.396 123 C HA 0.836 5.296 4.460 0.000 0.000 0.321 123 C C -0.699 174.254 174.990 -0.061 0.000 1.233 123 C CA -0.495 58.452 59.018 -0.118 0.000 1.440 123 C CB 0.789 28.521 27.740 -0.013 0.000 2.110 123 C HN 0.528 nan 8.230 nan 0.000 0.473 124 V N 5.796 125.785 119.914 0.125 0.000 2.448 124 V HA 0.824 4.944 4.120 0.000 0.000 0.295 124 V C 0.442 176.741 176.094 0.342 0.000 1.025 124 V CA -0.021 62.426 62.300 0.245 0.000 0.859 124 V CB 1.432 33.411 31.823 0.260 0.000 0.988 124 V HN 1.144 nan 8.190 nan 0.000 0.431 125 A N 4.241 127.283 122.820 0.370 0.000 2.401 125 A HA 0.892 5.212 4.320 0.000 0.000 0.310 125 A C -0.714 177.048 177.584 0.296 0.000 1.075 125 A CA -0.606 51.623 52.037 0.319 0.000 0.746 125 A CB 1.717 20.884 19.000 0.278 0.000 1.277 125 A HN 0.789 nan 8.150 nan 0.000 0.425 126 E N 0.937 121.271 120.200 0.223 0.000 2.292 126 E HA 0.575 4.925 4.350 0.000 0.000 0.272 126 E C -1.143 175.522 176.600 0.108 0.000 0.881 126 E CA -0.663 55.844 56.400 0.178 0.000 0.754 126 E CB 2.069 31.884 29.700 0.191 0.000 1.201 126 E HN 0.775 nan 8.360 nan 0.000 0.425 127 V N 0.356 120.314 119.914 0.074 0.000 3.096 127 V HA 0.908 5.028 4.120 0.000 0.000 0.319 127 V C 0.238 176.328 176.094 -0.006 0.000 1.103 127 V CA -0.692 61.626 62.300 0.030 0.000 1.016 127 V CB 1.221 33.059 31.823 0.024 0.000 1.090 127 V HN 0.803 nan 8.190 nan 0.000 0.449 128 A N 0.779 123.602 122.820 0.004 0.000 2.406 128 A HA 0.393 4.713 4.320 0.000 0.000 0.243 128 A C 0.378 177.966 177.584 0.006 0.000 1.082 128 A CA -0.276 51.779 52.037 0.029 0.000 0.786 128 A CB -0.388 18.639 19.000 0.046 0.000 1.029 128 A HN 1.002 nan 8.150 nan 0.000 0.495 129 H N -0.654 118.467 119.070 0.086 0.000 2.679 129 H HA 0.066 4.622 4.556 -0.000 0.000 0.369 129 H C -0.508 174.899 175.328 0.132 0.000 1.178 129 H CA 0.448 56.565 56.048 0.116 0.000 1.419 129 H CB 0.368 30.193 29.762 0.105 0.000 1.458 129 H HN 0.667 nan 8.280 nan 0.000 0.605 130 Y N 0.568 120.955 120.300 0.145 0.000 2.805 130 Y HA -0.000 4.549 4.550 -0.000 0.000 0.331 130 Y C 1.366 177.310 175.900 0.074 0.000 1.241 130 Y CA 1.212 59.362 58.100 0.083 0.000 1.546 130 Y CB -0.174 38.328 38.460 0.071 0.000 1.248 130 Y HN 0.962 nan 8.280 nan 0.000 0.559 131 G N 3.835 112.359 108.800 -0.460 0.000 2.155 131 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 131 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 131 G C 0.076 174.893 174.900 -0.138 0.000 0.983 131 G CA 0.336 45.202 45.100 -0.391 0.000 0.676 131 G HN 0.672 nan 8.290 nan 0.000 0.528 132 E N -0.371 119.801 120.200 -0.046 0.000 2.212 132 E HA 0.615 4.965 4.350 0.000 0.000 0.270 132 E C -0.375 176.224 176.600 -0.001 0.000 0.956 132 E CA -0.373 56.031 56.400 0.007 0.000 0.825 132 E CB 1.339 31.088 29.700 0.081 0.000 1.167 132 E HN 0.055 nan 8.360 nan 0.000 0.400 133 T N 3.192 117.748 114.554 0.003 0.000 2.821 133 T HA 0.375 4.725 4.350 0.000 0.000 0.307 133 T C -1.189 173.520 174.700 0.014 0.000 1.034 133 T CA -0.458 61.641 62.100 -0.002 0.000 0.953 133 T CB 0.075 68.936 68.868 -0.013 0.000 0.968 133 T HN 0.354 nan 8.240 nan 0.000 0.462 134 K N 4.217 124.627 120.400 0.017 0.000 2.557 134 K HA 0.380 4.700 4.320 0.000 0.000 0.257 134 K C -0.597 176.013 176.600 0.016 0.000 0.933 134 K CA -0.828 55.474 56.287 0.025 0.000 0.820 134 K CB 1.638 34.167 32.500 0.049 0.000 1.330 134 K HN 0.549 nan 8.250 nan 0.000 0.432 135 R N 2.745 123.254 120.500 0.015 0.000 2.643 135 R HA 0.162 4.502 4.340 0.000 0.000 0.270 135 R C -2.240 174.066 176.300 0.010 0.000 1.061 135 R CA -1.398 54.709 56.100 0.012 0.000 1.107 135 R CB 0.124 30.434 30.300 0.017 0.000 0.999 135 R HN 0.344 nan 8.270 nan 0.000 0.460 136 P HA -0.007 nan 4.420 nan 0.000 0.268 136 P C -1.022 176.269 177.300 -0.016 0.000 1.205 136 P CA 0.254 63.356 63.100 0.005 0.000 0.771 136 P CB 0.620 32.319 31.700 -0.001 0.000 0.858 137 E N 1.769 121.964 120.200 -0.007 0.000 2.166 137 E HA 0.473 4.823 4.350 0.000 0.000 0.275 137 E C -0.865 175.661 176.600 -0.124 0.000 0.941 137 E CA -0.495 55.849 56.400 -0.094 0.000 0.784 137 E CB 0.848 30.559 29.700 0.019 0.000 1.115 137 E HN 0.305 nan 8.360 nan 0.000 0.399 138 L N 3.833 124.864 121.223 -0.320 0.000 2.356 138 L HA 0.489 4.829 4.340 0.000 0.000 0.277 138 L C -1.313 175.306 176.870 -0.419 0.000 0.996 138 L CA -0.772 53.936 54.840 -0.220 0.000 0.822 138 L CB 0.910 42.877 42.059 -0.155 0.000 1.256 138 L HN 0.535 nan 8.230 nan 0.000 0.413 139 Y N 1.958 122.254 120.300 -0.008 0.000 2.409 139 Y HA 0.544 5.094 4.550 0.000 0.000 0.343 139 Y C -0.162 175.714 175.900 -0.040 0.000 0.973 139 Y CA -0.720 57.367 58.100 -0.023 0.000 1.064 139 Y CB 2.075 40.540 38.460 0.008 0.000 1.207 139 Y HN 0.431 nan 8.280 nan 0.000 0.452 140 R N 3.816 124.360 120.500 0.074 0.000 2.310 140 R HA 0.634 4.974 4.340 0.000 0.000 0.324 140 R C -1.884 174.409 176.300 -0.011 0.000 0.955 140 R CA -0.688 55.410 56.100 -0.004 0.000 0.830 140 R CB 0.508 30.776 30.300 -0.054 0.000 1.154 140 R HN 0.711 nan 8.270 nan 0.000 0.458 141 I N 3.167 123.713 120.570 -0.039 0.000 2.339 141 I HA 0.221 4.391 4.170 0.000 0.000 0.290 141 I C 0.724 176.784 176.117 -0.094 0.000 0.994 141 I CA -0.185 61.084 61.300 -0.053 0.000 1.191 141 I CB 1.866 39.850 38.000 -0.027 0.000 1.343 141 I HN 0.499 nan 8.210 nan 0.000 0.458 142 T N 3.940 118.409 114.554 -0.140 0.000 2.862 142 T HA 0.218 4.568 4.350 0.000 0.000 0.276 142 T C 1.276 175.847 174.700 -0.213 0.000 0.974 142 T CA -0.153 61.817 62.100 -0.217 0.000 0.966 142 T CB 0.502 69.155 68.868 -0.359 0.000 1.072 142 T HN 0.532 nan 8.240 nan 0.000 0.538 143 Y N 0.851 121.098 120.300 -0.089 0.000 2.256 143 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 143 Y C 1.912 177.669 175.900 -0.239 0.000 1.155 143 Y CA 1.653 59.706 58.100 -0.079 0.000 1.203 143 Y CB -0.752 37.702 38.460 -0.010 0.000 0.980 143 Y HN 0.603 nan 8.280 nan 0.000 0.530 144 D N -0.617 119.420 120.400 -0.605 0.000 2.349 144 D HA 0.116 4.756 4.640 0.000 0.000 0.215 144 D C 1.723 177.820 176.300 -0.338 0.000 1.016 144 D CA 0.787 54.324 54.000 -0.772 0.000 0.870 144 D CB -0.137 40.098 40.800 -0.943 0.000 0.917 144 D HN 0.602 nan 8.370 nan 0.000 0.524 145 G N -0.041 108.616 108.800 -0.239 0.000 2.134 145 G HA2 -0.224 3.736 3.960 0.000 0.000 0.209 145 G HA3 -0.224 3.736 3.960 0.000 0.000 0.209 145 G C 0.039 174.860 174.900 -0.132 0.000 0.993 145 G CA 0.065 45.090 45.100 -0.126 0.000 0.669 145 G HN 0.366 nan 8.290 nan 0.000 0.519 146 S N -0.112 115.472 115.700 -0.193 0.000 2.565 146 S HA 0.615 5.085 4.470 0.000 0.000 0.276 146 S C 0.246 174.780 174.600 -0.110 0.000 1.326 146 S CA -0.036 58.071 58.200 -0.156 0.000 1.045 146 S CB 1.890 64.968 63.200 -0.203 0.000 0.918 146 S HN 0.757 nan 8.310 nan 0.000 0.505 147 I N 2.152 122.682 120.570 -0.067 0.000 2.436 147 I HA 0.697 4.867 4.170 0.000 0.000 0.289 147 I C -0.689 175.425 176.117 -0.005 0.000 1.010 147 I CA -0.692 60.596 61.300 -0.021 0.000 1.098 147 I CB 1.098 39.099 38.000 0.002 0.000 1.266 147 I HN 0.686 nan 8.210 nan 0.000 0.434 148 A N 5.394 128.218 122.820 0.007 0.000 2.371 148 A HA 0.527 4.847 4.320 0.000 0.000 0.311 148 A C -1.426 176.140 177.584 -0.029 0.000 1.068 148 A CA -0.579 51.442 52.037 -0.026 0.000 0.744 148 A CB 1.399 20.353 19.000 -0.077 0.000 1.239 148 A HN 0.682 nan 8.150 nan 0.000 0.435 149 D N 1.812 122.155 120.400 -0.094 0.000 2.373 149 D HA 0.330 4.970 4.640 0.000 0.000 0.227 149 D C -0.634 175.499 176.300 -0.279 0.000 1.091 149 D CA 0.037 53.885 54.000 -0.252 0.000 0.840 149 D CB 0.862 41.535 40.800 -0.212 0.000 1.060 149 D HN 0.413 nan 8.370 nan 0.000 0.502 150 E N 4.285 124.288 120.200 -0.328 0.000 2.175 150 E HA 0.233 4.583 4.350 0.000 0.000 0.278 150 E C -1.653 174.731 176.600 -0.360 0.000 0.969 150 E CA -1.704 54.488 56.400 -0.346 0.000 0.796 150 E CB 2.081 31.572 29.700 -0.350 0.000 1.104 150 E HN 0.362 nan 8.360 nan 0.000 0.395 151 P HA 0.041 nan 4.420 nan 0.000 0.234 151 P C 0.466 177.590 177.300 -0.295 0.000 1.175 151 P CA 0.999 63.862 63.100 -0.395 0.000 0.801 151 P CB 0.607 32.000 31.700 -0.513 0.000 0.891 152 H N -1.399 117.504 119.070 -0.279 0.000 2.326 152 H HA 0.274 4.830 4.556 0.000 0.000 0.272 152 H C 0.411 175.587 175.328 -0.254 0.000 0.949 152 H CA -0.163 55.725 56.048 -0.268 0.000 1.175 152 H CB 0.390 29.935 29.762 -0.361 0.000 1.462 152 H HN 0.081 nan 8.280 nan 0.000 0.514 153 F N -0.686 119.129 119.950 -0.225 0.000 2.662 153 F HA 0.687 5.214 4.527 0.000 0.000 0.312 153 F C -1.756 173.963 175.800 -0.135 0.000 1.113 153 F CA -1.402 56.479 58.000 -0.198 0.000 0.951 153 F CB 1.385 40.228 39.000 -0.262 0.000 1.344 153 F HN -0.316 nan 8.300 nan 0.000 0.462 154 V N 2.137 122.099 119.914 0.080 0.000 2.686 154 V HA 0.680 4.800 4.120 0.000 0.000 0.306 154 V C -1.091 175.073 176.094 0.117 0.000 1.065 154 V CA -0.782 61.529 62.300 0.019 0.000 0.894 154 V CB 1.870 33.682 31.823 -0.019 0.000 1.004 154 V HN 0.805 nan 8.190 nan 0.000 0.424 155 V N 5.791 125.769 119.914 0.107 0.000 2.487 155 V HA 0.637 4.757 4.120 0.000 0.000 0.298 155 V C -0.275 175.844 176.094 0.042 0.000 1.028 155 V CA -0.370 61.986 62.300 0.094 0.000 0.860 155 V CB 1.770 33.667 31.823 0.123 0.000 0.991 155 V HN 0.871 nan 8.190 nan 0.000 0.427 156 M N 2.754 122.368 119.600 0.024 0.000 2.518 156 M HA 0.790 5.270 4.480 0.000 0.000 0.300 156 M C 0.280 176.586 176.300 0.010 0.000 1.175 156 M CA -0.333 54.968 55.300 0.002 0.000 0.890 156 M CB 2.443 35.020 32.600 -0.039 0.000 1.710 156 M HN 0.951 nan 8.290 nan 0.000 0.453 157 G N 0.891 109.704 108.800 0.021 0.000 2.731 157 G HA2 0.273 4.233 3.960 0.000 0.000 0.686 157 G HA3 0.273 4.233 3.960 0.000 0.000 0.686 157 G C 0.150 175.073 174.900 0.038 0.000 1.395 157 G CA -0.095 45.026 45.100 0.034 0.000 0.870 157 G HN 1.604 nan 8.290 nan 0.000 0.591 158 G N -0.085 108.741 108.800 0.043 0.000 2.582 158 G HA2 0.087 4.047 3.960 0.000 0.000 0.288 158 G HA3 0.087 4.047 3.960 0.000 0.000 0.288 158 G C 0.633 175.554 174.900 0.035 0.000 1.247 158 G CA 0.911 46.034 45.100 0.038 0.000 0.972 158 G HN 2.264 nan 8.290 nan 0.000 0.557 159 T N 1.457 116.030 114.554 0.030 0.000 3.688 159 T HA 0.424 4.774 4.350 0.000 0.000 0.307 159 T C 1.920 176.637 174.700 0.028 0.000 1.382 159 T CA 1.016 63.133 62.100 0.028 0.000 1.136 159 T CB -0.056 68.826 68.868 0.023 0.000 1.207 159 T HN 1.137 nan 8.240 nan 0.000 0.854 160 T N 0.018 114.592 114.554 0.033 0.000 2.788 160 T HA -0.169 4.181 4.350 0.000 0.000 0.268 160 T C 1.638 176.362 174.700 0.040 0.000 1.044 160 T CA 0.967 63.090 62.100 0.039 0.000 1.139 160 T CB -0.137 68.756 68.868 0.042 0.000 0.867 160 T HN 0.386 nan 8.240 nan 0.000 0.454 161 E N 2.356 122.577 120.200 0.035 0.000 2.058 161 E HA -0.016 4.334 4.350 0.000 0.000 0.194 161 E C -0.305 176.312 176.600 0.028 0.000 0.997 161 E CA 1.546 57.967 56.400 0.034 0.000 0.801 161 E CB -1.348 28.369 29.700 0.028 0.000 0.746 161 E HN 0.493 nan 8.360 nan 0.000 0.450 162 P HA -0.100 nan 4.420 nan 0.000 0.216 162 P C 1.173 178.475 177.300 0.003 0.000 1.153 162 P CA 1.083 64.189 63.100 0.010 0.000 0.848 162 P CB 0.027 31.733 31.700 0.009 0.000 0.787 163 I N -0.375 120.200 120.570 0.008 0.000 2.226 163 I HA -0.253 3.917 4.170 0.000 0.000 0.245 163 I C 2.363 178.465 176.117 -0.025 0.000 1.100 163 I CA 1.610 62.906 61.300 -0.006 0.000 1.374 163 I CB -0.904 37.100 38.000 0.006 0.000 1.057 163 I HN -0.080 nan 8.210 nan 0.000 0.413 164 A N 0.814 123.646 122.820 0.020 0.000 1.933 164 A HA -0.255 4.065 4.320 0.000 0.000 0.218 164 A C 2.061 179.646 177.584 0.002 0.000 1.175 164 A CA 2.238 54.311 52.037 0.059 0.000 0.628 164 A CB -0.800 18.304 19.000 0.173 0.000 0.814 164 A HN 0.448 nan 8.150 nan 0.000 0.444 165 N N 0.267 118.974 118.700 0.012 0.000 2.120 165 N HA -0.085 4.655 4.740 0.000 0.000 0.188 165 N C 1.761 177.248 175.510 -0.039 0.000 1.024 165 N CA 1.877 54.930 53.050 0.005 0.000 0.852 165 N CB -0.383 38.111 38.487 0.011 0.000 1.003 165 N HN 0.358 nan 8.380 nan 0.000 0.424 166 A N 0.607 123.394 122.820 -0.055 0.000 1.902 166 A HA -0.072 4.248 4.320 0.000 0.000 0.217 166 A C 2.334 179.840 177.584 -0.131 0.000 1.181 166 A CA 1.064 53.059 52.037 -0.071 0.000 0.623 166 A CB -0.829 18.135 19.000 -0.059 0.000 0.818 166 A HN 0.360 nan 8.150 nan 0.000 0.443 167 L N -0.824 120.254 121.223 -0.241 0.000 2.046 167 L HA -0.206 4.134 4.340 0.000 0.000 0.208 167 L C 2.649 179.263 176.870 -0.427 0.000 1.077 167 L CA 1.982 56.563 54.840 -0.432 0.000 0.747 167 L CB -0.468 41.076 42.059 -0.858 0.000 0.896 167 L HN 0.495 nan 8.230 nan 0.000 0.432 168 K N 0.456 120.652 120.400 -0.340 0.000 2.057 168 K HA -0.247 4.073 4.320 0.000 0.000 0.207 168 K C 2.084 178.692 176.600 0.013 0.000 1.049 168 K CA 1.570 57.823 56.287 -0.056 0.000 0.931 168 K CB -0.004 32.562 32.500 0.111 0.000 0.714 168 K HN 0.242 nan 8.250 nan 0.000 0.440 169 E N -0.041 120.148 120.200 -0.019 0.000 2.072 169 E HA -0.146 4.204 4.350 0.000 0.000 0.191 169 E C 1.339 177.935 176.600 -0.007 0.000 0.985 169 E CA 1.561 57.959 56.400 -0.003 0.000 0.801 169 E CB 0.060 29.752 29.700 -0.013 0.000 0.750 169 E HN 0.423 nan 8.360 nan 0.000 0.452 170 S N -1.131 114.553 115.700 -0.027 0.000 2.539 170 S HA 0.028 4.498 4.470 0.000 0.000 0.221 170 S C 0.283 174.862 174.600 -0.035 0.000 0.987 170 S CA -0.737 57.442 58.200 -0.036 0.000 0.929 170 S CB -0.178 62.992 63.200 -0.051 0.000 0.832 170 S HN 0.306 nan 8.310 nan 0.000 0.492 171 Y N 2.602 122.822 120.300 -0.134 0.000 2.336 171 Y HA 0.526 5.076 4.550 0.000 0.000 0.331 171 Y C -0.080 175.770 175.900 -0.084 0.000 1.211 171 Y CA -0.141 57.882 58.100 -0.129 0.000 1.346 171 Y CB 0.640 38.997 38.460 -0.172 0.000 1.271 171 Y HN 0.345 nan 8.280 nan 0.000 0.538 172 A N 5.639 127.878 122.820 -0.968 0.000 2.459 172 A HA 0.354 4.674 4.320 0.000 0.000 0.296 172 A C -1.033 176.018 177.584 -0.889 0.000 1.039 172 A CA -0.902 50.753 52.037 -0.636 0.000 0.698 172 A CB 0.941 19.741 19.000 -0.334 0.000 1.261 172 A HN 0.807 nan 8.150 nan 0.000 0.405 173 E N 1.616 121.549 120.200 -0.444 0.000 2.415 173 E HA 0.069 4.419 4.350 0.000 0.000 0.262 173 E C -0.215 176.291 176.600 -0.156 0.000 1.038 173 E CA 0.059 56.325 56.400 -0.224 0.000 0.921 173 E CB 0.178 29.824 29.700 -0.090 0.000 0.950 173 E HN 0.634 nan 8.360 nan 0.000 0.438 174 N N -0.150 118.513 118.700 -0.062 0.000 2.727 174 N HA -0.214 4.526 4.740 0.000 0.000 0.249 174 N C -0.753 174.737 175.510 -0.034 0.000 1.048 174 N CA 0.899 53.931 53.050 -0.029 0.000 0.714 174 N CB -1.352 37.118 38.487 -0.028 0.000 0.959 174 N HN 0.491 nan 8.380 nan 0.000 0.544 175 A N -0.145 122.643 122.820 -0.054 0.000 2.296 175 A HA 0.558 4.878 4.320 0.000 0.000 0.264 175 A C 0.894 178.515 177.584 0.061 0.000 1.097 175 A CA 0.155 52.160 52.037 -0.054 0.000 0.811 175 A CB 0.691 19.599 19.000 -0.152 0.000 1.072 175 A HN 0.319 nan 8.150 nan 0.000 0.495 176 S N -1.041 114.671 115.700 0.021 0.000 2.603 176 S HA 0.202 4.672 4.470 0.000 0.000 0.268 176 S C 1.168 175.762 174.600 -0.010 0.000 1.317 176 S CA -0.121 58.111 58.200 0.054 0.000 1.012 176 S CB 0.352 63.555 63.200 0.004 0.000 0.926 176 S HN 1.112 nan 8.310 nan 0.000 0.539 177 L N 4.367 125.571 121.223 -0.031 0.000 2.046 177 L HA -0.007 4.333 4.340 0.000 0.000 0.208 177 L C 2.319 179.045 176.870 -0.239 0.000 1.077 177 L CA 2.423 57.054 54.840 -0.349 0.000 0.747 177 L CB -1.450 40.479 42.059 -0.216 0.000 0.896 177 L HN 0.884 nan 8.230 nan 0.000 0.432 178 T N -0.507 113.976 114.554 -0.119 0.000 2.746 178 T HA -0.144 4.206 4.350 0.000 0.000 0.267 178 T C 1.487 176.129 174.700 -0.097 0.000 1.039 178 T CA 1.472 63.516 62.100 -0.094 0.000 1.142 178 T CB -0.402 68.433 68.868 -0.056 0.000 0.866 178 T HN 0.397 nan 8.240 nan 0.000 0.444 179 D N 1.460 121.806 120.400 -0.091 0.000 2.117 179 D HA 0.013 4.653 4.640 0.000 0.000 0.197 179 D C 2.357 178.591 176.300 -0.111 0.000 0.987 179 D CA 1.207 55.153 54.000 -0.090 0.000 0.829 179 D CB -0.440 40.310 40.800 -0.083 0.000 0.961 179 D HN 0.421 nan 8.370 nan 0.000 0.460 180 A N 0.580 123.314 122.820 -0.144 0.000 1.929 180 A HA -0.087 4.233 4.320 0.000 0.000 0.216 180 A C 2.125 179.628 177.584 -0.135 0.000 1.176 180 A CA 0.721 52.669 52.037 -0.148 0.000 0.628 180 A CB -0.537 18.338 19.000 -0.207 0.000 0.816 180 A HN 0.214 nan 8.150 nan 0.000 0.444 181 L N -0.070 121.058 121.223 -0.158 0.000 2.027 181 L HA -0.084 4.256 4.340 0.000 0.000 0.206 181 L C 2.422 179.246 176.870 -0.076 0.000 1.074 181 L CA 1.834 56.604 54.840 -0.117 0.000 0.745 181 L CB -0.547 41.441 42.059 -0.119 0.000 0.898 181 L HN 0.330 nan 8.230 nan 0.000 0.433 182 R N -0.570 119.885 120.500 -0.074 0.000 2.081 182 R HA -0.107 4.233 4.340 0.000 0.000 0.235 182 R C 2.332 178.599 176.300 -0.054 0.000 1.131 182 R CA 1.839 57.905 56.100 -0.057 0.000 0.960 182 R CB -0.498 29.769 30.300 -0.055 0.000 0.856 182 R HN 0.396 nan 8.270 nan 0.000 0.436 183 I N 0.553 121.085 120.570 -0.063 0.000 2.226 183 I HA -0.263 3.907 4.170 0.000 0.000 0.245 183 I C 2.570 178.656 176.117 -0.053 0.000 1.100 183 I CA 1.205 62.469 61.300 -0.060 0.000 1.374 183 I CB -0.340 37.619 38.000 -0.068 0.000 1.057 183 I HN 0.213 nan 8.210 nan 0.000 0.413 184 A N 0.277 123.070 122.820 -0.046 0.000 1.902 184 A HA -0.142 4.178 4.320 0.000 0.000 0.217 184 A C 2.370 179.936 177.584 -0.029 0.000 1.181 184 A CA 1.634 53.649 52.037 -0.036 0.000 0.623 184 A CB -0.879 18.106 19.000 -0.025 0.000 0.818 184 A HN 0.249 nan 8.150 nan 0.000 0.443 185 V N -0.146 119.750 119.914 -0.029 0.000 2.427 185 V HA -0.214 3.906 4.120 0.000 0.000 0.248 185 V C 3.012 179.093 176.094 -0.022 0.000 1.051 185 V CA 1.813 64.101 62.300 -0.021 0.000 1.048 185 V CB -1.251 30.559 31.823 -0.021 0.000 0.666 185 V HN 0.603 nan 8.190 nan 0.000 0.456 186 A N 0.137 122.940 122.820 -0.030 0.000 1.902 186 A HA -0.075 4.245 4.320 0.000 0.000 0.217 186 A C 2.430 179.996 177.584 -0.030 0.000 1.181 186 A CA 1.971 53.991 52.037 -0.029 0.000 0.623 186 A CB -0.733 18.246 19.000 -0.034 0.000 0.818 186 A HN 0.554 nan 8.150 nan 0.000 0.443 187 A N -0.280 122.516 122.820 -0.040 0.000 1.902 187 A HA -0.025 4.295 4.320 0.000 0.000 0.217 187 A C 2.156 179.724 177.584 -0.026 0.000 1.181 187 A CA 1.426 53.436 52.037 -0.046 0.000 0.623 187 A CB -0.568 18.386 19.000 -0.076 0.000 0.818 187 A HN 0.467 nan 8.150 nan 0.000 0.443 188 L N -0.904 120.309 121.223 -0.017 0.000 2.083 188 L HA -0.164 4.176 4.340 0.000 0.000 0.209 188 L C 2.849 179.718 176.870 -0.002 0.000 1.083 188 L CA 1.333 56.171 54.840 -0.003 0.000 0.752 188 L CB -0.494 41.568 42.059 0.005 0.000 0.899 188 L HN 0.425 nan 8.230 nan 0.000 0.433 189 R N 0.929 121.425 120.500 -0.006 0.000 2.096 189 R HA -0.155 4.185 4.340 0.000 0.000 0.235 189 R C 2.111 178.409 176.300 -0.004 0.000 1.127 189 R CA 1.710 57.808 56.100 -0.005 0.000 0.968 189 R CB -0.364 29.930 30.300 -0.009 0.000 0.861 189 R HN 0.323 nan 8.270 nan 0.000 0.440 190 A N 0.227 123.042 122.820 -0.008 0.000 1.902 190 A HA -0.062 4.258 4.320 0.000 0.000 0.217 190 A C 2.428 180.011 177.584 -0.001 0.000 1.181 190 A CA 1.706 53.739 52.037 -0.007 0.000 0.623 190 A CB -1.194 17.798 19.000 -0.013 0.000 0.818 190 A HN 0.528 nan 8.150 nan 0.000 0.443 191 G N -0.919 107.882 108.800 0.001 0.000 2.442 191 G HA2 0.049 4.009 3.960 0.000 0.000 0.219 191 G HA3 0.049 4.009 3.960 0.000 0.000 0.219 191 G C 0.936 175.842 174.900 0.010 0.000 1.141 191 G CA 1.296 46.401 45.100 0.008 0.000 0.763 191 G HN 0.520 nan 8.290 nan 0.000 0.554 204 G N 1.056 109.857 108.800 0.001 0.000 2.930 204 G HA2 0.400 4.360 3.960 0.000 0.000 0.209 204 G HA3 0.400 4.360 3.960 0.000 0.000 0.209 204 G C 0.881 175.783 174.900 0.004 0.000 2.018 204 G CA 0.472 45.572 45.100 0.001 0.000 0.751 204 G HN 0.247 nan 8.290 nan 0.000 0.770 205 V N 1.905 121.821 119.914 0.003 0.000 2.343 205 V HA -0.102 4.018 4.120 0.000 0.000 0.247 205 V C 3.343 179.443 176.094 0.009 0.000 1.051 205 V CA 2.458 64.761 62.300 0.005 0.000 1.036 205 V CB -0.857 30.967 31.823 0.003 0.000 0.654 205 V HN 0.580 nan 8.190 nan 0.000 0.451 206 A N -0.365 122.460 122.820 0.008 0.000 1.933 206 A HA -0.164 4.156 4.320 0.000 0.000 0.218 206 A C 2.309 179.901 177.584 0.013 0.000 1.175 206 A CA 2.149 54.191 52.037 0.009 0.000 0.628 206 A CB -0.461 18.542 19.000 0.006 0.000 0.814 206 A HN 0.543 nan 8.150 nan 0.000 0.444 207 S N -0.844 114.864 115.700 0.013 0.000 2.575 207 S HA 0.368 4.838 4.470 0.000 0.000 0.215 207 S C 0.382 174.997 174.600 0.025 0.000 0.966 207 S CA -0.109 58.102 58.200 0.018 0.000 0.911 207 S CB -0.184 63.025 63.200 0.015 0.000 0.780 207 S HN 0.389 nan 8.310 nan 0.000 0.514 208 L N 1.242 122.480 121.223 0.026 0.000 2.322 208 L HA 0.564 4.904 4.340 0.000 0.000 0.269 208 L C -0.011 176.886 176.870 0.044 0.000 1.012 208 L CA -0.545 54.315 54.840 0.034 0.000 0.815 208 L CB 1.507 43.581 42.059 0.026 0.000 1.295 208 L HN 0.044 nan 8.230 nan 0.000 0.438 209 E N 1.301 121.537 120.200 0.059 0.000 2.220 209 E HA 0.511 4.861 4.350 0.000 0.000 0.256 209 E C -1.805 174.845 176.600 0.084 0.000 0.881 209 E CA -0.421 56.025 56.400 0.076 0.000 0.766 209 E CB 2.064 31.822 29.700 0.097 0.000 1.187 209 E HN 0.296 nan 8.360 nan 0.000 0.419 210 V N 2.213 122.167 119.914 0.068 0.000 2.769 210 V HA 0.930 5.050 4.120 0.000 0.000 0.312 210 V C -0.393 175.728 176.094 0.045 0.000 1.061 210 V CA -0.511 61.828 62.300 0.066 0.000 0.931 210 V CB 1.624 33.462 31.823 0.025 0.000 1.010 210 V HN 0.802 nan 8.190 nan 0.000 0.433 211 A N 2.946 125.808 122.820 0.070 0.000 2.608 211 A HA 0.924 5.244 4.320 0.000 0.000 0.292 211 A C -1.190 176.436 177.584 0.070 0.000 1.066 211 A CA -0.301 51.701 52.037 -0.058 0.000 0.676 211 A CB 1.945 20.829 19.000 -0.193 0.000 1.277 211 A HN 1.669 nan 8.150 nan 0.000 0.413 212 V N -1.575 118.294 119.914 -0.076 0.000 3.102 212 V HA 0.806 4.926 4.120 0.000 0.000 0.312 212 V C -0.780 175.387 176.094 0.121 0.000 1.135 212 V CA -0.866 61.497 62.300 0.105 0.000 1.022 212 V CB 1.894 33.800 31.823 0.139 0.000 1.056 212 V HN 0.828 nan 8.190 nan 0.000 0.436 213 L N 2.136 123.499 121.223 0.232 0.000 2.335 213 L HA 0.452 4.792 4.340 0.000 0.000 0.268 213 L C -0.584 176.369 176.870 0.137 0.000 1.037 213 L CA -0.207 54.780 54.840 0.244 0.000 0.895 213 L CB 0.982 43.218 42.059 0.295 0.000 1.266 213 L HN 0.794 nan 8.230 nan 0.000 0.439 214 D N 2.607 123.074 120.400 0.111 0.000 2.359 214 D HA 0.157 4.797 4.640 0.000 0.000 0.250 214 D C 1.063 177.400 176.300 0.061 0.000 1.264 214 D CA -0.018 54.028 54.000 0.077 0.000 0.911 214 D CB 1.732 42.580 40.800 0.080 0.000 1.056 214 D HN 0.543 nan 8.370 nan 0.000 0.499 215 A N 4.396 127.227 122.820 0.017 0.000 2.225 215 A HA -0.162 4.158 4.320 0.000 0.000 0.215 215 A C 1.845 179.500 177.584 0.117 0.000 1.164 215 A CA 0.682 52.742 52.037 0.038 0.000 0.710 215 A CB -0.286 18.700 19.000 -0.023 0.000 0.780 215 A HN 0.638 nan 8.150 nan 0.000 0.473 216 N N -0.476 118.298 118.700 0.124 0.000 2.299 216 N HA 0.026 4.766 4.740 0.000 0.000 0.187 216 N C 0.181 175.820 175.510 0.214 0.000 1.099 216 N CA -0.027 53.153 53.050 0.216 0.000 0.867 216 N CB 0.179 38.748 38.487 0.136 0.000 0.974 216 N HN 0.480 nan 8.380 nan 0.000 0.477 217 R N 0.917 121.478 120.500 0.103 0.000 2.539 217 R HA 0.141 4.481 4.340 0.000 0.000 0.275 217 R C -1.499 174.722 176.300 -0.131 0.000 1.077 217 R CA -1.453 54.636 56.100 -0.017 0.000 1.097 217 R CB 0.589 30.896 30.300 0.011 0.000 1.018 217 R HN 0.005 nan 8.270 nan 0.000 0.483 218 P HA -0.179 nan 4.420 nan 0.000 0.213 218 P C 0.743 177.978 177.300 -0.108 0.000 1.170 218 P CA 1.519 64.365 63.100 -0.424 0.000 0.902 218 P CB 0.269 31.762 31.700 -0.344 0.000 0.789 219 R N -1.911 118.559 120.500 -0.050 0.000 2.580 219 R HA 0.230 4.570 4.340 0.000 0.000 0.169 219 R C 0.334 176.644 176.300 0.016 0.000 1.399 219 R CA -0.161 55.945 56.100 0.011 0.000 1.206 219 R CB 0.337 30.634 30.300 -0.004 0.000 1.215 219 R HN -0.137 nan 8.270 nan 0.000 0.486 220 R N 1.385 121.889 120.500 0.007 0.000 2.387 220 R HA 0.146 4.486 4.340 0.000 0.000 0.321 220 R C 0.558 176.908 176.300 0.084 0.000 1.174 220 R CA 0.161 56.284 56.100 0.039 0.000 1.002 220 R CB 1.074 31.397 30.300 0.038 0.000 1.028 220 R HN 0.388 nan 8.270 nan 0.000 0.482 221 A N 4.242 127.129 122.820 0.112 0.000 2.066 221 A HA -0.113 4.207 4.320 0.000 0.000 0.218 221 A C 0.605 178.308 177.584 0.199 0.000 1.157 221 A CA 0.400 52.519 52.037 0.136 0.000 0.670 221 A CB -0.082 18.996 19.000 0.130 0.000 0.804 221 A HN 0.619 nan 8.150 nan 0.000 0.453 222 F N 0.774 120.779 119.950 0.092 0.000 2.495 222 F HA 0.451 4.978 4.527 0.000 0.000 0.365 222 F C 0.613 176.469 175.800 0.093 0.000 1.090 222 F CA -0.012 58.058 58.000 0.117 0.000 1.235 222 F CB 0.342 39.407 39.000 0.107 0.000 1.119 222 F HN 0.164 nan 8.300 nan 0.000 0.562 223 R N 6.205 126.417 120.500 -0.479 0.000 2.510 223 R HA 0.357 4.697 4.340 0.000 0.000 0.287 223 R C -1.129 174.885 176.300 -0.476 0.000 1.084 223 R CA -0.784 55.132 56.100 -0.307 0.000 0.934 223 R CB 1.105 31.341 30.300 -0.107 0.000 1.201 223 R HN 0.742 nan 8.270 nan 0.000 0.431 224 R N 4.033 124.344 120.500 -0.314 0.000 2.441 224 R HA 0.343 4.683 4.340 0.000 0.000 0.284 224 R C -0.183 176.062 176.300 -0.091 0.000 1.070 224 R CA -0.213 55.770 56.100 -0.195 0.000 1.047 224 R CB 0.908 31.188 30.300 -0.034 0.000 1.016 224 R HN 0.466 nan 8.270 nan 0.000 0.477 225 I N 1.893 122.425 120.570 -0.063 0.000 2.337 225 I HA 0.146 4.316 4.170 0.000 0.000 0.285 225 I C 0.289 176.399 176.117 -0.012 0.000 1.041 225 I CA -0.088 61.192 61.300 -0.034 0.000 1.199 225 I CB 1.681 39.659 38.000 -0.037 0.000 1.370 225 I HN 0.507 nan 8.210 nan 0.000 0.470 226 T N 3.507 118.058 114.554 -0.004 0.000 2.930 226 T HA 0.686 5.036 4.350 0.000 0.000 0.290 226 T C 0.834 175.537 174.700 0.004 0.000 1.052 226 T CA 0.567 62.671 62.100 0.006 0.000 1.017 226 T CB 1.538 70.416 68.868 0.016 0.000 1.137 226 T HN 0.878 nan 8.240 nan 0.000 0.511 227 G N 2.484 111.289 108.800 0.007 0.000 2.698 227 G HA2 -0.393 3.567 3.960 0.000 0.000 0.337 227 G HA3 -0.393 3.567 3.960 0.000 0.000 0.337 227 G C 1.529 176.430 174.900 0.001 0.000 1.286 227 G CA 2.286 47.389 45.100 0.005 0.000 1.000 227 G HN 1.771 nan 8.290 nan 0.000 0.547 228 S N 0.559 116.259 115.700 0.001 0.000 2.370 228 S HA 0.069 4.539 4.470 0.000 0.000 0.226 228 S C 2.700 177.298 174.600 -0.003 0.000 1.033 228 S CA 2.754 60.954 58.200 -0.001 0.000 1.011 228 S CB -0.839 62.361 63.200 0.000 0.000 0.852 228 S HN 1.967 nan 8.310 nan 0.000 0.457 229 A N 1.680 124.498 122.820 -0.003 0.000 1.930 229 A HA 0.113 4.433 4.320 0.000 0.000 0.217 229 A C 2.224 179.802 177.584 -0.011 0.000 1.175 229 A CA 1.463 53.496 52.037 -0.006 0.000 0.627 229 A CB -0.820 18.176 19.000 -0.006 0.000 0.815 229 A HN 0.499 nan 8.150 nan 0.000 0.443 230 L N -0.399 120.819 121.223 -0.010 0.000 2.046 230 L HA -0.162 4.178 4.340 0.000 0.000 0.208 230 L C 2.434 179.295 176.870 -0.014 0.000 1.077 230 L CA 2.642 57.474 54.840 -0.013 0.000 0.747 230 L CB -0.773 41.281 42.059 -0.007 0.000 0.896 230 L HN 0.492 nan 8.230 nan 0.000 0.432 231 Q N -0.388 119.406 119.800 -0.010 0.000 2.124 231 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 231 Q C 2.156 178.148 176.000 -0.013 0.000 0.977 231 Q CA 2.014 57.811 55.803 -0.010 0.000 0.850 231 Q CB -0.364 28.371 28.738 -0.006 0.000 0.901 231 Q HN 0.608 nan 8.270 nan 0.000 0.429 232 A N -0.012 122.800 122.820 -0.012 0.000 1.902 232 A HA -0.146 4.174 4.320 0.000 0.000 0.217 232 A C 2.075 179.648 177.584 -0.019 0.000 1.181 232 A CA 1.367 53.397 52.037 -0.013 0.000 0.623 232 A CB -0.755 18.238 19.000 -0.011 0.000 0.818 232 A HN 0.459 nan 8.150 nan 0.000 0.443 233 L N -0.678 120.531 121.223 -0.024 0.000 2.083 233 L HA -0.156 4.184 4.340 0.000 0.000 0.209 233 L C 2.160 179.008 176.870 -0.037 0.000 1.083 233 L CA 1.310 56.129 54.840 -0.034 0.000 0.752 233 L CB -0.398 41.634 42.059 -0.045 0.000 0.899 233 L HN 0.628 nan 8.230 nan 0.000 0.433 234 L N -3.663 117.542 121.223 -0.031 0.000 2.592 234 L HA 0.256 4.596 4.340 0.000 0.000 0.227 234 L C 0.515 177.371 176.870 -0.025 0.000 1.127 234 L CA 0.340 55.162 54.840 -0.031 0.000 0.884 234 L CB -0.577 41.465 42.059 -0.027 0.000 1.065 234 L HN -0.217 nan 8.230 nan 0.000 0.457 235 V N 0.000 119.901 119.914 -0.022 0.000 2.409 235 V HA 0.000 4.120 4.120 0.000 0.000 0.244 235 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 235 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556