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 2fhh_1_Q DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.604 174.600 0.007 0.000 1.055 8 S CA 0.000 58.203 58.200 0.005 0.000 1.107 8 S CB 0.000 63.204 63.200 0.006 0.000 0.593 9 P HA -0.259 nan 4.420 nan 0.000 0.222 9 P C 1.511 178.822 177.300 0.019 0.000 1.157 9 P CA 1.960 65.066 63.100 0.009 0.000 0.905 9 P CB 0.170 31.877 31.700 0.011 0.000 0.792 10 E N -0.797 119.417 120.200 0.024 0.000 2.028 10 E HA -0.235 4.115 4.350 0.000 0.000 0.191 10 E C 2.248 178.870 176.600 0.037 0.000 0.988 10 E CA 0.958 57.378 56.400 0.034 0.000 0.799 10 E CB -0.334 29.383 29.700 0.029 0.000 0.755 10 E HN 0.211 nan 8.360 nan 0.000 0.447 11 Q N -0.331 119.485 119.800 0.027 0.000 2.167 11 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 11 Q C 2.041 178.054 176.000 0.021 0.000 0.970 11 Q CA 1.035 56.853 55.803 0.025 0.000 0.855 11 Q CB -0.077 28.672 28.738 0.017 0.000 0.911 11 Q HN 0.359 nan 8.270 nan 0.000 0.438 12 A N 0.750 123.577 122.820 0.010 0.000 1.883 12 A HA -0.211 4.109 4.320 0.000 0.000 0.217 12 A C 1.957 179.534 177.584 -0.012 0.000 1.186 12 A CA 1.555 53.587 52.037 -0.009 0.000 0.624 12 A CB -0.457 18.531 19.000 -0.019 0.000 0.822 12 A HN 0.349 nan 8.150 nan 0.000 0.444 13 M N -1.137 118.475 119.600 0.020 0.000 2.374 13 M HA -0.043 4.437 4.480 0.000 0.000 0.264 13 M C 2.065 178.453 176.300 0.146 0.000 1.067 13 M CA 1.260 56.601 55.300 0.068 0.000 1.103 13 M CB -1.181 31.512 32.600 0.156 0.000 1.402 13 M HN 0.514 nan 8.290 nan 0.000 0.444 14 R N 0.293 120.856 120.500 0.104 0.000 2.119 14 R HA -0.070 4.270 4.340 0.000 0.000 0.222 14 R C 2.004 178.357 176.300 0.089 0.000 1.088 14 R CA 0.945 57.114 56.100 0.113 0.000 0.984 14 R CB 0.141 30.488 30.300 0.078 0.000 0.884 14 R HN 0.398 nan 8.270 nan 0.000 0.447 15 E N -0.204 120.022 120.200 0.043 0.000 2.072 15 E HA -0.166 4.184 4.350 0.000 0.000 0.191 15 E C 1.986 178.587 176.600 0.001 0.000 0.985 15 E CA 0.770 57.180 56.400 0.015 0.000 0.801 15 E CB 0.198 29.893 29.700 -0.008 0.000 0.750 15 E HN 0.220 nan 8.360 nan 0.000 0.452 16 R N 0.312 120.793 120.500 -0.032 0.000 2.080 16 R HA -0.079 4.261 4.340 0.000 0.000 0.236 16 R C 2.486 178.846 176.300 0.101 0.000 1.137 16 R CA 1.045 57.077 56.100 -0.114 0.000 0.943 16 R CB -1.016 28.975 30.300 -0.515 0.000 0.846 16 R HN 0.052 nan 8.270 nan 0.000 0.431 17 S N 1.193 117.110 115.700 0.363 0.000 2.359 17 S HA -0.169 4.301 4.470 0.000 0.000 0.223 17 S C 1.814 176.460 174.600 0.077 0.000 1.039 17 S CA 1.218 59.671 58.200 0.422 0.000 1.042 17 S CB -0.162 63.309 63.200 0.452 0.000 0.915 17 S HN 0.307 nan 8.310 nan 0.000 0.439 18 E N 1.021 121.265 120.200 0.074 0.000 2.033 18 E HA -0.167 4.183 4.350 0.000 0.000 0.199 18 E C 2.174 178.750 176.600 -0.040 0.000 1.011 18 E CA 1.098 57.510 56.400 0.020 0.000 0.815 18 E CB -0.580 29.137 29.700 0.029 0.000 0.755 18 E HN 0.451 nan 8.360 nan 0.000 0.451 19 L N 0.445 121.643 121.223 -0.042 0.000 1.997 19 L HA -0.275 4.065 4.340 0.000 0.000 0.216 19 L C 2.394 179.200 176.870 -0.106 0.000 1.074 19 L CA 2.263 57.069 54.840 -0.057 0.000 0.763 19 L CB -0.366 41.664 42.059 -0.047 0.000 0.890 19 L HN 0.122 nan 8.230 nan 0.000 0.434 20 A N -0.421 122.280 122.820 -0.199 0.000 1.877 20 A HA -0.239 4.081 4.320 0.000 0.000 0.216 20 A C 2.451 179.804 177.584 -0.385 0.000 1.186 20 A CA 1.673 53.498 52.037 -0.352 0.000 0.620 20 A CB -0.738 17.865 19.000 -0.661 0.000 0.822 20 A HN 0.468 nan 8.150 nan 0.000 0.443 21 R N 0.107 120.349 120.500 -0.431 0.000 2.105 21 R HA -0.117 4.223 4.340 0.000 0.000 0.239 21 R C 2.014 178.290 176.300 -0.039 0.000 1.135 21 R CA 1.752 57.765 56.100 -0.145 0.000 0.967 21 R CB -0.334 29.976 30.300 0.017 0.000 0.861 21 R HN 0.580 nan 8.270 nan 0.000 0.442 22 K N -1.080 119.291 120.400 -0.047 0.000 2.026 22 K HA -0.083 4.237 4.320 0.000 0.000 0.208 22 K C 2.064 178.659 176.600 -0.008 0.000 1.048 22 K CA 1.384 57.662 56.287 -0.015 0.000 0.929 22 K CB -0.414 32.078 32.500 -0.014 0.000 0.713 22 K HN 0.295 nan 8.250 nan 0.000 0.439 23 G N 2.127 110.913 108.800 -0.023 0.000 2.469 23 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 23 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 23 G C 1.471 176.385 174.900 0.023 0.000 1.136 23 G CA 0.834 45.933 45.100 -0.002 0.000 0.759 23 G HN 0.134 nan 8.290 nan 0.000 0.562 24 I N 1.544 122.129 120.570 0.025 0.000 2.226 24 I HA -0.116 4.054 4.170 0.000 0.000 0.245 24 I C 3.227 179.375 176.117 0.052 0.000 1.100 24 I CA 1.282 62.618 61.300 0.059 0.000 1.374 24 I CB -1.417 36.639 38.000 0.094 0.000 1.057 24 I HN 0.254 nan 8.210 nan 0.000 0.413 25 A N 2.646 125.491 122.820 0.040 0.000 1.858 25 A HA -0.224 4.096 4.320 0.000 0.000 0.216 25 A C 2.441 180.045 177.584 0.033 0.000 1.190 25 A CA 2.049 54.108 52.037 0.036 0.000 0.617 25 A CB -0.798 18.220 19.000 0.031 0.000 0.827 25 A HN 0.575 nan 8.150 nan 0.000 0.443 26 R N -0.311 120.206 120.500 0.029 0.000 2.328 26 R HA 0.299 4.639 4.340 0.000 0.000 0.207 26 R C 0.910 177.232 176.300 0.037 0.000 1.056 26 R CA 0.661 56.777 56.100 0.028 0.000 1.016 26 R CB -0.614 29.699 30.300 0.021 0.000 0.872 26 R HN 0.385 nan 8.270 nan 0.000 0.471 27 A N 1.791 124.640 122.820 0.048 0.000 2.313 27 A HA 0.283 4.603 4.320 0.000 0.000 0.261 27 A C -0.255 177.361 177.584 0.053 0.000 1.090 27 A CA -0.631 51.445 52.037 0.064 0.000 0.807 27 A CB 0.504 19.558 19.000 0.091 0.000 1.055 27 A HN 0.281 nan 8.150 nan 0.000 0.492 28 K N 0.116 120.551 120.400 0.058 0.000 2.136 28 K HA 0.366 4.686 4.320 0.000 0.000 0.237 28 K C -0.215 176.405 176.600 0.034 0.000 1.048 28 K CA -0.041 56.272 56.287 0.043 0.000 0.880 28 K CB 0.229 32.756 32.500 0.045 0.000 1.105 28 K HN 0.582 nan 8.250 nan 0.000 0.507 29 S N 0.317 116.032 115.700 0.025 0.000 2.509 29 S HA 0.441 4.911 4.470 0.000 0.000 0.297 29 S C -0.711 173.899 174.600 0.016 0.000 1.118 29 S CA -0.934 57.277 58.200 0.019 0.000 1.074 29 S CB 1.575 64.784 63.200 0.016 0.000 1.038 29 S HN 0.270 nan 8.310 nan 0.000 0.498 30 V N 2.728 122.650 119.914 0.013 0.000 2.709 30 V HA 0.628 4.748 4.120 0.000 0.000 0.308 30 V C -0.774 175.344 176.094 0.040 0.000 1.062 30 V CA -0.620 61.693 62.300 0.022 0.000 0.901 30 V CB 2.019 33.836 31.823 -0.011 0.000 1.003 30 V HN 0.668 nan 8.190 nan 0.000 0.425 31 V N 2.831 122.784 119.914 0.064 0.000 2.709 31 V HA 0.915 5.035 4.120 0.000 0.000 0.308 31 V C -0.096 176.051 176.094 0.089 0.000 1.062 31 V CA -0.357 61.980 62.300 0.062 0.000 0.901 31 V CB 2.026 33.861 31.823 0.019 0.000 1.003 31 V HN 1.086 nan 8.190 nan 0.000 0.425 32 A N 5.117 127.979 122.820 0.070 0.000 2.401 32 A HA 1.058 5.378 4.320 0.000 0.000 0.310 32 A C -1.303 176.282 177.584 0.002 0.000 1.075 32 A CA -0.545 51.467 52.037 -0.041 0.000 0.746 32 A CB 1.722 20.652 19.000 -0.117 0.000 1.277 32 A HN 1.286 nan 8.150 nan 0.000 0.425 33 L N -1.232 119.976 121.223 -0.024 0.000 2.518 33 L HA 0.927 5.267 4.340 0.000 0.000 0.257 33 L C -0.186 176.786 176.870 0.170 0.000 0.980 33 L CA -0.791 54.130 54.840 0.135 0.000 0.837 33 L CB 1.386 43.583 42.059 0.229 0.000 1.410 33 L HN 0.996 nan 8.230 nan 0.000 0.410 34 A N 1.398 124.382 122.820 0.274 0.000 2.363 34 A HA 0.745 5.065 4.320 0.000 0.000 0.270 34 A C -0.852 176.970 177.584 0.398 0.000 1.121 34 A CA -0.025 52.178 52.037 0.277 0.000 0.800 34 A CB -0.026 19.102 19.000 0.214 0.000 1.052 34 A HN 1.197 nan 8.150 nan 0.000 0.493 35 Y N -1.175 119.176 120.300 0.085 0.000 2.677 35 Y HA 0.619 5.169 4.550 -0.000 0.000 0.334 35 Y C 0.986 176.896 175.900 0.016 0.000 1.154 35 Y CA -0.494 57.625 58.100 0.031 0.000 1.070 35 Y CB 0.813 39.274 38.460 0.001 0.000 1.294 35 Y HN 0.745 nan 8.280 nan 0.000 0.475 36 A N 1.249 123.950 122.820 -0.198 0.000 1.896 36 A HA -0.194 4.126 4.320 0.000 0.000 0.220 36 A C 1.983 179.275 177.584 -0.487 0.000 1.206 36 A CA 2.890 54.777 52.037 -0.250 0.000 0.647 36 A CB -1.825 17.137 19.000 -0.062 0.000 0.828 36 A HN 1.348 nan 8.150 nan 0.000 0.455 37 G N -2.815 105.405 108.800 -0.967 0.000 2.650 37 G HA2 0.379 4.339 3.960 0.000 0.000 0.214 37 G HA3 0.379 4.339 3.960 0.000 0.000 0.214 37 G C 0.943 175.490 174.900 -0.587 0.000 1.136 37 G CA 1.130 45.841 45.100 -0.649 0.000 0.789 37 G HN 1.585 nan 8.290 nan 0.000 0.536 38 G N -1.517 106.772 108.800 -0.852 0.000 1.884 38 G HA2 0.168 4.128 3.960 0.000 0.000 0.053 38 G HA3 0.168 4.128 3.960 0.000 0.000 0.053 38 G C -1.191 173.628 174.900 -0.137 0.000 0.780 38 G CA 0.091 45.007 45.100 -0.306 0.000 1.118 38 G HN 0.683 nan 8.290 nan 0.000 0.344 39 V N 1.123 121.095 119.914 0.097 0.000 2.709 39 V HA 0.737 4.857 4.120 0.000 0.000 0.308 39 V C -0.906 175.246 176.094 0.097 0.000 1.062 39 V CA -0.564 61.795 62.300 0.097 0.000 0.901 39 V CB 1.756 33.508 31.823 -0.119 0.000 1.003 39 V HN 0.952 nan 8.190 nan 0.000 0.425 40 L N 4.336 125.534 121.223 -0.040 0.000 2.307 40 L HA 0.728 5.068 4.340 0.000 0.000 0.284 40 L C -1.363 175.333 176.870 -0.289 0.000 1.023 40 L CA 0.218 54.959 54.840 -0.165 0.000 0.810 40 L CB 1.096 43.003 42.059 -0.254 0.000 1.231 40 L HN 0.467 nan 8.230 nan 0.000 0.423 41 F N 5.046 125.021 119.950 0.043 0.000 2.402 41 F HA 0.646 5.173 4.527 -0.000 0.000 0.355 41 F C -0.295 175.517 175.800 0.019 0.000 1.123 41 F CA -0.606 57.425 58.000 0.053 0.000 1.021 41 F CB 1.867 40.931 39.000 0.107 0.000 1.160 41 F HN 0.134 nan 8.300 nan 0.000 0.451 42 V N 3.004 123.027 119.914 0.182 0.000 2.623 42 V HA 0.889 5.009 4.120 0.000 0.000 0.304 42 V C -0.739 175.408 176.094 0.088 0.000 1.054 42 V CA -0.797 61.561 62.300 0.098 0.000 0.882 42 V CB 1.685 33.526 31.823 0.030 0.000 1.002 42 V HN 0.869 nan 8.190 nan 0.000 0.424 43 A N 3.668 126.531 122.820 0.072 0.000 2.520 43 A HA 0.773 5.093 4.320 0.000 0.000 0.298 43 A C -0.539 177.068 177.584 0.039 0.000 1.051 43 A CA -0.773 51.295 52.037 0.051 0.000 0.690 43 A CB 1.367 20.397 19.000 0.050 0.000 1.281 43 A HN 0.961 nan 8.150 nan 0.000 0.402 44 E N 1.605 121.822 120.200 0.028 0.000 2.299 44 E HA 0.383 4.733 4.350 0.000 0.000 0.272 44 E C -0.623 175.995 176.600 0.029 0.000 1.043 44 E CA -0.391 56.023 56.400 0.024 0.000 0.895 44 E CB 0.640 30.350 29.700 0.017 0.000 1.011 44 E HN 0.383 nan 8.360 nan 0.000 0.432 45 N N 4.651 123.367 118.700 0.026 0.000 2.629 45 N HA 0.147 4.887 4.740 0.000 0.000 0.277 45 N C -2.206 173.311 175.510 0.011 0.000 1.188 45 N CA -2.050 51.015 53.050 0.025 0.000 0.835 45 N CB 1.600 40.108 38.487 0.036 0.000 1.420 45 N HN 0.254 nan 8.380 nan 0.000 0.542 46 P HA -0.075 nan 4.420 nan 0.000 0.217 46 P C 0.587 177.880 177.300 -0.012 0.000 1.150 46 P CA 0.594 63.692 63.100 -0.003 0.000 0.832 46 P CB 0.240 31.937 31.700 -0.005 0.000 0.787 47 S N 0.223 115.909 115.700 -0.025 0.000 2.563 47 S HA 0.006 4.476 4.470 0.000 0.000 0.284 47 S C 1.545 176.128 174.600 -0.028 0.000 1.331 47 S CA -0.340 57.835 58.200 -0.043 0.000 1.047 47 S CB 0.506 63.653 63.200 -0.089 0.000 0.859 47 S HN 0.163 nan 8.310 nan 0.000 0.514 48 R N 1.903 122.387 120.500 -0.027 0.000 2.173 48 R HA 0.122 4.462 4.340 0.000 0.000 0.208 48 R C 1.789 178.083 176.300 -0.009 0.000 1.035 48 R CA 1.029 57.122 56.100 -0.011 0.000 1.004 48 R CB -0.356 29.939 30.300 -0.008 0.000 0.917 48 R HN 0.636 nan 8.270 nan 0.000 0.462 49 S N 0.720 116.401 115.700 -0.031 0.000 2.665 49 S HA 0.221 4.691 4.470 0.000 0.000 0.240 49 S C 0.803 175.372 174.600 -0.052 0.000 1.081 49 S CA -0.591 57.595 58.200 -0.024 0.000 0.887 49 S CB -0.025 63.162 63.200 -0.022 0.000 0.805 49 S HN 0.093 nan 8.310 nan 0.000 0.486 50 L N 3.071 124.198 121.223 -0.159 0.000 2.505 50 L HA 0.307 4.647 4.340 0.000 0.000 0.279 50 L C -0.129 176.647 176.870 -0.155 0.000 1.211 50 L CA -0.087 54.527 54.840 -0.376 0.000 1.059 50 L CB -0.367 41.270 42.059 -0.704 0.000 1.340 50 L HN 0.295 nan 8.230 nan 0.000 0.447 51 Q N 2.137 121.980 119.800 0.073 0.000 2.259 51 Q HA 0.231 4.571 4.340 0.000 0.000 0.246 51 Q C 0.382 176.610 176.000 0.380 0.000 0.920 51 Q CA -0.353 55.564 55.803 0.190 0.000 0.895 51 Q CB 1.723 30.568 28.738 0.178 0.000 1.220 51 Q HN 0.383 nan 8.270 nan 0.000 0.439 52 K N 1.133 121.691 120.400 0.263 0.000 2.355 52 K HA 0.273 4.593 4.320 0.000 0.000 0.198 52 K C -0.265 176.397 176.600 0.103 0.000 1.039 52 K CA 0.281 56.671 56.287 0.173 0.000 1.075 52 K CB 0.633 33.137 32.500 0.008 0.000 0.870 52 K HN 0.436 nan 8.250 nan 0.000 0.540 53 I N 0.246 120.905 120.570 0.147 0.000 2.498 53 I HA 0.201 4.371 4.170 0.000 0.000 0.290 53 I C -0.616 175.591 176.117 0.150 0.000 1.032 53 I CA -0.625 60.721 61.300 0.078 0.000 1.073 53 I CB 2.209 40.225 38.000 0.027 0.000 1.251 53 I HN -0.166 nan 8.210 nan 0.000 0.426 54 S N 3.958 119.698 115.700 0.066 0.000 2.607 54 S HA 0.426 4.896 4.470 0.000 0.000 0.273 54 S C -1.181 173.096 174.600 -0.540 0.000 1.148 54 S CA -0.673 57.432 58.200 -0.158 0.000 0.833 54 S CB 1.773 64.906 63.200 -0.112 0.000 1.130 54 S HN 0.666 nan 8.310 nan 0.000 0.470 55 E N 1.289 120.892 120.200 -0.995 0.000 2.349 55 E HA 0.406 4.756 4.350 0.000 0.000 0.265 55 E C 0.031 176.467 176.600 -0.273 0.000 1.064 55 E CA -0.270 55.601 56.400 -0.882 0.000 0.886 55 E CB 0.669 29.807 29.700 -0.936 0.000 1.036 55 E HN 0.632 nan 8.360 nan 0.000 0.413 56 L N 2.452 123.643 121.223 -0.054 0.000 2.777 56 L HA 0.296 4.636 4.340 0.000 0.000 0.172 56 L C 0.022 177.000 176.870 0.180 0.000 1.179 56 L CA -0.213 54.687 54.840 0.100 0.000 0.859 56 L CB 0.255 42.453 42.059 0.232 0.000 1.269 56 L HN 0.547 nan 8.230 nan 0.000 0.511 57 Y N -0.210 120.132 120.300 0.069 0.000 2.669 57 Y HA 0.180 4.730 4.550 -0.000 0.000 0.335 57 Y C 0.584 176.543 175.900 0.099 0.000 1.116 57 Y CA -0.948 57.196 58.100 0.073 0.000 1.081 57 Y CB 1.148 39.661 38.460 0.089 0.000 1.297 57 Y HN 0.056 nan 8.280 nan 0.000 0.484 58 D N 0.405 120.758 120.400 -0.078 0.000 2.653 58 D HA -0.266 4.374 4.640 0.000 0.000 0.199 58 D C 1.022 177.437 176.300 0.191 0.000 1.042 58 D CA 2.214 56.233 54.000 0.032 0.000 0.876 58 D CB 0.094 40.928 40.800 0.057 0.000 1.010 58 D HN 0.427 nan 8.370 nan 0.000 0.473 59 R N -0.583 120.092 120.500 0.292 0.000 2.543 59 R HA 0.314 4.654 4.340 0.000 0.000 0.323 59 R C -0.050 176.438 176.300 0.313 0.000 1.002 59 R CA -0.148 56.135 56.100 0.305 0.000 1.106 59 R CB 0.474 30.987 30.300 0.355 0.000 1.280 59 R HN 0.176 nan 8.270 nan 0.000 0.549 60 V N -0.078 120.030 119.914 0.324 0.000 2.628 60 V HA 0.887 5.007 4.120 0.000 0.000 0.306 60 V C -0.594 175.696 176.094 0.327 0.000 1.045 60 V CA -0.637 61.861 62.300 0.329 0.000 0.905 60 V CB 1.916 33.926 31.823 0.312 0.000 0.997 60 V HN 0.323 nan 8.190 nan 0.000 0.436 61 G N 4.139 113.169 108.800 0.383 0.000 2.574 61 G HA2 0.688 4.648 3.960 0.000 0.000 0.299 61 G HA3 0.688 4.648 3.960 0.000 0.000 0.299 61 G C -1.956 173.099 174.900 0.259 0.000 1.298 61 G CA -0.654 44.643 45.100 0.329 0.000 0.952 61 G HN 0.797 nan 8.290 nan 0.000 0.477 62 F N 0.992 120.858 119.950 -0.141 0.000 2.532 62 F HA 0.806 5.333 4.527 0.000 0.000 0.321 62 F C -0.136 175.438 175.800 -0.376 0.000 1.089 62 F CA -0.745 57.170 58.000 -0.141 0.000 0.926 62 F CB 2.226 41.194 39.000 -0.052 0.000 1.168 62 F HN 0.787 nan 8.300 nan 0.000 0.459 63 A N 3.887 126.260 122.820 -0.744 0.000 2.540 63 A HA 0.919 5.239 4.320 0.000 0.000 0.297 63 A C -1.887 175.260 177.584 -0.729 0.000 1.056 63 A CA -0.102 51.614 52.037 -0.535 0.000 0.700 63 A CB 1.094 19.928 19.000 -0.278 0.000 1.280 63 A HN 1.674 nan 8.150 nan 0.000 0.398 64 A N 0.459 122.920 122.820 -0.599 0.000 2.572 64 A HA 0.977 5.297 4.320 0.000 0.000 0.295 64 A C -0.387 176.830 177.584 -0.612 0.000 1.072 64 A CA 0.049 51.712 52.037 -0.624 0.000 0.691 64 A CB 1.285 19.884 19.000 -0.668 0.000 1.291 64 A HN 2.556 nan 8.150 nan 0.000 0.404 65 A N 0.170 122.782 122.820 -0.347 0.000 2.356 65 A HA 1.023 5.343 4.320 0.000 0.000 0.323 65 A C 0.515 178.105 177.584 0.009 0.000 1.119 65 A CA 0.227 52.157 52.037 -0.179 0.000 0.790 65 A CB 1.175 20.141 19.000 -0.057 0.000 1.273 65 A HN 2.890 nan 8.150 nan 0.000 0.452 66 G N 0.316 109.229 108.800 0.189 0.000 2.280 66 G HA2 0.105 4.065 3.960 0.000 0.000 0.277 66 G HA3 0.105 4.065 3.960 0.000 0.000 0.277 66 G C -0.469 174.673 174.900 0.403 0.000 1.288 66 G CA -0.313 44.952 45.100 0.275 0.000 1.075 66 G HN 0.911 nan 8.290 nan 0.000 0.480 67 K N 0.625 121.158 120.400 0.223 0.000 2.382 67 K HA 0.340 4.660 4.320 0.000 0.000 0.286 67 K C 1.364 177.878 176.600 -0.144 0.000 1.062 67 K CA -0.037 56.288 56.287 0.063 0.000 1.000 67 K CB -0.074 32.391 32.500 -0.058 0.000 0.954 67 K HN 0.491 nan 8.250 nan 0.000 0.470 68 F N 5.740 125.467 119.950 -0.372 0.000 2.027 68 F HA -0.399 4.128 4.527 -0.000 0.000 0.297 68 F C 1.976 177.183 175.800 -0.989 0.000 1.129 68 F CA 2.585 59.946 58.000 -1.065 0.000 1.195 68 F CB -0.401 38.324 39.000 -0.458 0.000 0.960 68 F HN 0.810 nan 8.300 nan 0.000 0.485 69 N N 0.492 118.787 118.700 -0.675 0.000 2.258 69 N HA -0.251 4.489 4.740 0.000 0.000 0.187 69 N C 1.459 176.623 175.510 -0.577 0.000 1.012 69 N CA 2.087 54.766 53.050 -0.618 0.000 0.870 69 N CB -0.929 37.400 38.487 -0.263 0.000 0.977 69 N HN 0.622 nan 8.380 nan 0.000 0.434 70 E N 0.005 119.850 120.200 -0.592 0.000 2.033 70 E HA -0.073 4.277 4.350 0.000 0.000 0.189 70 E C 1.895 178.348 176.600 -0.244 0.000 0.979 70 E CA 1.219 57.246 56.400 -0.622 0.000 0.802 70 E CB -0.314 28.772 29.700 -1.024 0.000 0.763 70 E HN 0.571 nan 8.360 nan 0.000 0.449 71 F N 1.355 121.226 119.950 -0.131 0.000 2.234 71 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 71 F C 1.707 177.470 175.800 -0.062 0.000 1.087 71 F CA 1.164 59.188 58.000 0.040 0.000 1.340 71 F CB -0.784 38.303 39.000 0.145 0.000 1.031 71 F HN -0.101 nan 8.300 nan 0.000 0.500 72 D N 0.479 120.568 120.400 -0.518 0.000 2.178 72 D HA -0.227 4.413 4.640 0.000 0.000 0.201 72 D C 2.050 178.189 176.300 -0.268 0.000 0.980 72 D CA 1.377 55.081 54.000 -0.492 0.000 0.842 72 D CB -0.287 39.815 40.800 -1.163 0.000 0.948 72 D HN 0.196 nan 8.370 nan 0.000 0.472 73 N N -0.088 118.489 118.700 -0.205 0.000 2.039 73 N HA -0.116 4.624 4.740 0.000 0.000 0.193 73 N C 1.915 177.460 175.510 0.059 0.000 1.044 73 N CA 1.022 54.047 53.050 -0.041 0.000 0.847 73 N CB -0.374 38.146 38.487 0.055 0.000 1.030 73 N HN 0.266 nan 8.380 nan 0.000 0.422 74 L N 0.579 121.908 121.223 0.176 0.000 2.042 74 L HA -0.163 4.177 4.340 0.000 0.000 0.210 74 L C 2.675 179.687 176.870 0.236 0.000 1.076 74 L CA 1.228 56.254 54.840 0.310 0.000 0.749 74 L CB -0.538 41.747 42.059 0.378 0.000 0.893 74 L HN 0.255 nan 8.230 nan 0.000 0.432 75 R N 0.662 121.076 120.500 -0.143 0.000 2.094 75 R HA -0.212 4.128 4.340 0.000 0.000 0.239 75 R C 2.524 178.692 176.300 -0.219 0.000 1.137 75 R CA 1.842 57.560 56.100 -0.636 0.000 0.943 75 R CB -0.166 29.589 30.300 -0.907 0.000 0.850 75 R HN 0.293 nan 8.270 nan 0.000 0.433 76 R N -0.665 119.760 120.500 -0.125 0.000 2.091 76 R HA -0.106 4.234 4.340 0.000 0.000 0.238 76 R C 2.430 178.733 176.300 0.006 0.000 1.136 76 R CA 1.419 57.485 56.100 -0.057 0.000 0.959 76 R CB -0.649 29.622 30.300 -0.048 0.000 0.856 76 R HN 0.461 nan 8.270 nan 0.000 0.437 77 G N 0.299 109.127 108.800 0.047 0.000 2.446 77 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 77 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 77 G C 1.518 176.460 174.900 0.069 0.000 1.168 77 G CA 0.990 46.129 45.100 0.066 0.000 0.771 77 G HN 0.472 nan 8.290 nan 0.000 0.551 78 G N 1.164 110.017 108.800 0.088 0.000 2.459 78 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 78 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 78 G C 1.796 176.785 174.900 0.147 0.000 1.183 78 G CA 0.961 46.107 45.100 0.077 0.000 0.776 78 G HN 0.449 nan 8.290 nan 0.000 0.552 79 I N 0.087 120.713 120.570 0.094 0.000 2.264 79 I HA -0.216 3.954 4.170 0.000 0.000 0.248 79 I C 3.046 179.217 176.117 0.090 0.000 1.111 79 I CA 1.026 62.376 61.300 0.084 0.000 1.382 79 I CB -0.240 37.767 38.000 0.012 0.000 1.060 79 I HN 0.155 nan 8.210 nan 0.000 0.418 80 Q N 0.275 120.120 119.800 0.075 0.000 2.030 80 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 80 Q C 2.233 178.285 176.000 0.086 0.000 0.986 80 Q CA 2.008 57.851 55.803 0.066 0.000 0.843 80 Q CB -0.512 28.261 28.738 0.058 0.000 0.904 80 Q HN 0.484 nan 8.270 nan 0.000 0.420 81 F N 0.989 120.924 119.950 -0.024 0.000 2.046 81 F HA -0.240 4.287 4.527 0.000 0.000 0.297 81 F C 2.173 177.955 175.800 -0.029 0.000 1.123 81 F CA 1.732 59.707 58.000 -0.042 0.000 1.199 81 F CB -0.624 38.316 39.000 -0.100 0.000 0.972 81 F HN 0.061 nan 8.300 nan 0.000 0.474 82 A N 0.409 123.191 122.820 -0.065 0.000 1.859 82 A HA -0.260 4.060 4.320 0.000 0.000 0.217 82 A C 2.143 179.628 177.584 -0.165 0.000 1.198 82 A CA 2.161 54.075 52.037 -0.205 0.000 0.629 82 A CB -1.387 17.684 19.000 0.118 0.000 0.830 82 A HN 0.554 nan 8.150 nan 0.000 0.446 83 D N -0.643 119.827 120.400 0.118 0.000 2.158 83 D HA -0.139 4.501 4.640 0.000 0.000 0.197 83 D C 2.131 178.472 176.300 0.069 0.000 0.995 83 D CA 2.124 56.245 54.000 0.200 0.000 0.846 83 D CB -0.390 40.480 40.800 0.118 0.000 0.941 83 D HN 0.594 nan 8.370 nan 0.000 0.456 84 T N 0.513 115.039 114.554 -0.047 0.000 2.770 84 T HA -0.091 4.259 4.350 0.000 0.000 0.263 84 T C 2.012 176.655 174.700 -0.094 0.000 1.039 84 T CA 0.356 62.427 62.100 -0.047 0.000 1.142 84 T CB -0.011 68.817 68.868 -0.065 0.000 0.868 84 T HN -0.002 nan 8.240 nan 0.000 0.435 85 R N 1.244 121.572 120.500 -0.286 0.000 2.094 85 R HA -0.079 4.261 4.340 0.000 0.000 0.239 85 R C 2.878 179.127 176.300 -0.085 0.000 1.137 85 R CA 1.946 57.885 56.100 -0.268 0.000 0.943 85 R CB -1.323 28.582 30.300 -0.658 0.000 0.850 85 R HN 0.548 nan 8.270 nan 0.000 0.433 86 G N -0.634 108.074 108.800 -0.153 0.000 2.469 86 G HA2 -0.327 3.633 3.960 0.000 0.000 0.219 86 G HA3 -0.327 3.633 3.960 0.000 0.000 0.219 86 G C 1.414 176.377 174.900 0.104 0.000 1.150 86 G CA 0.984 46.085 45.100 0.002 0.000 0.763 86 G HN 0.474 nan 8.290 nan 0.000 0.561 87 Y N 1.753 122.038 120.300 -0.025 0.000 2.337 87 Y HA 0.299 4.849 4.550 -0.000 0.000 0.293 87 Y C 2.781 178.602 175.900 -0.132 0.000 1.123 87 Y CA 0.767 58.838 58.100 -0.047 0.000 1.201 87 Y CB -0.155 38.279 38.460 -0.043 0.000 1.011 87 Y HN 0.237 nan 8.280 nan 0.000 0.545 88 A N -0.872 121.793 122.820 -0.257 0.000 1.930 88 A HA -0.048 4.272 4.320 0.000 0.000 0.217 88 A C 1.042 178.167 177.584 -0.765 0.000 1.175 88 A CA 1.660 53.339 52.037 -0.597 0.000 0.627 88 A CB -0.633 17.912 19.000 -0.758 0.000 0.815 88 A HN 0.554 nan 8.150 nan 0.000 0.443 89 Y N -1.808 118.410 120.300 -0.137 0.000 2.954 89 Y HA 0.505 5.056 4.550 0.000 0.000 0.144 89 Y C 0.316 176.161 175.900 -0.091 0.000 0.882 89 Y CA -0.256 57.779 58.100 -0.108 0.000 1.796 89 Y CB -0.016 38.390 38.460 -0.091 0.000 1.228 89 Y HN 0.231 nan 8.280 nan 0.000 0.369 90 D N -1.775 118.710 120.400 0.142 0.000 2.602 90 D HA 0.341 4.981 4.640 0.000 0.000 0.236 90 D C 0.354 176.711 176.300 0.095 0.000 1.209 90 D CA -0.533 53.514 54.000 0.078 0.000 0.831 90 D CB 1.434 42.270 40.800 0.059 0.000 1.478 90 D HN 0.104 nan 8.370 nan 0.000 0.438 91 R N 0.802 121.389 120.500 0.145 0.000 2.119 91 R HA -0.193 4.147 4.340 0.000 0.000 0.246 91 R C 1.553 177.967 176.300 0.190 0.000 1.146 91 R CA 1.177 57.447 56.100 0.283 0.000 0.962 91 R CB -0.203 30.244 30.300 0.245 0.000 0.863 91 R HN 0.283 nan 8.270 nan 0.000 0.442 92 R N 0.823 121.379 120.500 0.094 0.000 2.328 92 R HA -0.052 4.288 4.340 0.000 0.000 0.207 92 R C 0.709 177.075 176.300 0.111 0.000 1.056 92 R CA 0.860 57.010 56.100 0.083 0.000 1.016 92 R CB 0.116 30.450 30.300 0.057 0.000 0.872 92 R HN 0.216 nan 8.270 nan 0.000 0.471 93 D N -0.691 119.733 120.400 0.041 0.000 2.340 93 D HA 0.035 4.675 4.640 0.000 0.000 0.217 93 D C -0.465 175.793 176.300 -0.070 0.000 1.081 93 D CA 0.232 54.222 54.000 -0.016 0.000 0.842 93 D CB 0.648 41.419 40.800 -0.049 0.000 0.934 93 D HN -0.046 nan 8.370 nan 0.000 0.511 94 V N 1.366 121.218 119.914 -0.102 0.000 2.465 94 V HA 0.179 4.299 4.120 0.000 0.000 0.279 94 V C 1.481 177.578 176.094 0.005 0.000 1.045 94 V CA 0.017 62.213 62.300 -0.174 0.000 0.938 94 V CB 1.671 33.152 31.823 -0.571 0.000 0.986 94 V HN 0.140 nan 8.190 nan 0.000 0.467 95 T N -0.346 114.233 114.554 0.041 0.000 2.958 95 T HA 0.290 4.640 4.350 0.000 0.000 0.256 95 T C 1.510 176.285 174.700 0.125 0.000 0.983 95 T CA 1.075 63.228 62.100 0.088 0.000 0.924 95 T CB 0.585 69.486 68.868 0.055 0.000 1.136 95 T HN 1.451 nan 8.240 nan 0.000 0.506 96 G N 2.234 111.105 108.800 0.118 0.000 2.412 96 G HA2 -0.403 3.557 3.960 0.000 0.000 0.252 96 G HA3 -0.403 3.557 3.960 0.000 0.000 0.252 96 G C 1.288 176.181 174.900 -0.013 0.000 1.038 96 G CA 0.746 45.931 45.100 0.142 0.000 0.628 96 G HN 0.581 nan 8.290 nan 0.000 0.531 97 R N 0.736 121.195 120.500 -0.069 0.000 2.081 97 R HA -0.018 4.322 4.340 0.000 0.000 0.235 97 R C 2.615 178.741 176.300 -0.291 0.000 1.131 97 R CA 2.336 58.195 56.100 -0.402 0.000 0.960 97 R CB -0.591 29.646 30.300 -0.105 0.000 0.856 97 R HN 0.716 nan 8.270 nan 0.000 0.436 98 Q N 0.003 119.739 119.800 -0.107 0.000 2.030 98 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 98 Q C 2.261 178.163 176.000 -0.163 0.000 0.986 98 Q CA 1.735 57.502 55.803 -0.061 0.000 0.843 98 Q CB -0.155 28.653 28.738 0.117 0.000 0.904 98 Q HN 0.192 nan 8.270 nan 0.000 0.420 99 L N 0.220 121.388 121.223 -0.092 0.000 2.083 99 L HA -0.184 4.156 4.340 0.000 0.000 0.209 99 L C 2.358 179.109 176.870 -0.197 0.000 1.083 99 L CA 1.531 56.249 54.840 -0.204 0.000 0.752 99 L CB -0.717 41.356 42.059 0.022 0.000 0.899 99 L HN 0.180 nan 8.230 nan 0.000 0.433 100 A N -0.302 122.438 122.820 -0.133 0.000 1.908 100 A HA -0.243 4.077 4.320 0.000 0.000 0.218 100 A C 2.222 179.726 177.584 -0.134 0.000 1.181 100 A CA 1.997 53.967 52.037 -0.111 0.000 0.627 100 A CB -0.663 18.070 19.000 -0.445 0.000 0.818 100 A HN 0.502 nan 8.150 nan 0.000 0.445 101 N N 0.122 118.688 118.700 -0.223 0.000 2.025 101 N HA -0.149 4.591 4.740 0.000 0.000 0.194 101 N C 1.846 177.231 175.510 -0.209 0.000 1.044 101 N CA 1.885 54.821 53.050 -0.190 0.000 0.851 101 N CB -0.500 37.874 38.487 -0.188 0.000 1.036 101 N HN 0.257 nan 8.380 nan 0.000 0.422 102 V N 1.141 120.839 119.914 -0.361 0.000 2.324 102 V HA -0.258 3.862 4.120 0.000 0.000 0.250 102 V C 2.028 177.940 176.094 -0.304 0.000 1.060 102 V CA 1.600 63.613 62.300 -0.477 0.000 1.042 102 V CB -0.824 30.440 31.823 -0.931 0.000 0.650 102 V HN 0.248 nan 8.190 nan 0.000 0.450 103 Y N 0.559 120.768 120.300 -0.153 0.000 2.181 103 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 103 Y C 2.539 178.400 175.900 -0.065 0.000 1.146 103 Y CA 0.976 59.036 58.100 -0.066 0.000 1.164 103 Y CB -1.225 37.230 38.460 -0.009 0.000 0.982 103 Y HN 0.191 nan 8.280 nan 0.000 0.515 104 A N -0.533 122.331 122.820 0.074 0.000 1.902 104 A HA -0.269 4.051 4.320 0.000 0.000 0.217 104 A C 2.155 179.728 177.584 -0.017 0.000 1.181 104 A CA 1.920 53.961 52.037 0.006 0.000 0.623 104 A CB -0.692 18.287 19.000 -0.035 0.000 0.818 104 A HN 0.395 nan 8.150 nan 0.000 0.443 105 Q N -0.517 119.255 119.800 -0.047 0.000 2.020 105 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 105 Q C 2.210 178.190 176.000 -0.034 0.000 0.982 105 Q CA 2.486 58.256 55.803 -0.054 0.000 0.838 105 Q CB -0.813 27.869 28.738 -0.092 0.000 0.899 105 Q HN 0.635 nan 8.270 nan 0.000 0.423 106 T N 0.622 115.158 114.554 -0.031 0.000 2.674 106 T HA -0.120 4.230 4.350 0.000 0.000 0.265 106 T C 1.779 176.467 174.700 -0.019 0.000 1.039 106 T CA 1.411 63.495 62.100 -0.026 0.000 1.150 106 T CB -0.401 68.466 68.868 -0.001 0.000 0.864 106 T HN 0.189 nan 8.240 nan 0.000 0.427 107 L N 0.789 122.027 121.223 0.024 0.000 2.131 107 L HA -0.020 4.320 4.340 0.000 0.000 0.210 107 L C 2.916 179.827 176.870 0.069 0.000 1.092 107 L CA 1.175 56.040 54.840 0.041 0.000 0.759 107 L CB -0.917 41.189 42.059 0.077 0.000 0.903 107 L HN 0.373 nan 8.230 nan 0.000 0.435 108 G N -0.770 108.052 108.800 0.036 0.000 2.433 108 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 108 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 108 G C 1.566 176.520 174.900 0.090 0.000 1.186 108 G CA 1.312 46.442 45.100 0.050 0.000 0.779 108 G HN 0.273 nan 8.290 nan 0.000 0.543 109 T N 1.432 116.009 114.554 0.039 0.000 2.684 109 T HA -0.106 4.244 4.350 0.000 0.000 0.267 109 T C 2.400 177.120 174.700 0.033 0.000 1.036 109 T CA 1.217 63.333 62.100 0.026 0.000 1.148 109 T CB -0.239 68.623 68.868 -0.009 0.000 0.863 109 T HN 0.237 nan 8.240 nan 0.000 0.436 110 I N 0.319 120.891 120.570 0.005 0.000 2.118 110 I HA -0.212 3.958 4.170 0.000 0.000 0.241 110 I C 2.065 178.233 176.117 0.084 0.000 1.070 110 I CA 1.526 62.813 61.300 -0.022 0.000 1.327 110 I CB -0.410 37.489 38.000 -0.168 0.000 1.034 110 I HN 0.149 nan 8.210 nan 0.000 0.405 111 F N 1.092 121.055 119.950 0.021 0.000 2.408 111 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 111 F C 2.098 177.926 175.800 0.047 0.000 1.090 111 F CA 1.681 59.722 58.000 0.068 0.000 1.427 111 F CB -0.183 38.879 39.000 0.103 0.000 1.070 111 F HN 0.043 nan 8.300 nan 0.000 0.549 112 T N -2.094 112.504 114.554 0.073 0.000 3.114 112 T HA 0.039 4.389 4.350 0.000 0.000 0.240 112 T C 1.520 176.203 174.700 -0.027 0.000 0.983 112 T CA 0.403 62.507 62.100 0.005 0.000 1.151 112 T CB -0.068 68.837 68.868 0.062 0.000 0.974 112 T HN -0.060 nan 8.240 nan 0.000 0.442 113 E N 1.559 121.755 120.200 -0.007 0.000 2.028 113 E HA 0.093 4.443 4.350 0.000 0.000 0.190 113 E C 0.956 177.544 176.600 -0.021 0.000 0.984 113 E CA 0.731 57.123 56.400 -0.014 0.000 0.800 113 E CB -0.209 29.485 29.700 -0.010 0.000 0.758 113 E HN 0.368 nan 8.360 nan 0.000 0.448 114 Q N 0.053 119.842 119.800 -0.019 0.000 2.361 114 Q HA 0.100 4.440 4.340 0.000 0.000 0.276 114 Q C 1.049 177.039 176.000 -0.018 0.000 1.022 114 Q CA 0.495 56.295 55.803 -0.006 0.000 0.898 114 Q CB 1.043 29.791 28.738 0.017 0.000 1.246 114 Q HN 0.208 nan 8.270 nan 0.000 0.410 115 A N 3.855 126.671 122.820 -0.006 0.000 1.859 115 A HA -0.149 4.171 4.320 0.000 0.000 0.217 115 A C 0.993 178.560 177.584 -0.029 0.000 1.198 115 A CA 1.548 53.573 52.037 -0.019 0.000 0.629 115 A CB 0.009 19.005 19.000 -0.007 0.000 0.830 115 A HN 0.551 nan 8.150 nan 0.000 0.446 116 K N 0.731 121.133 120.400 0.004 0.000 2.244 116 K HA 0.366 4.686 4.320 0.000 0.000 0.260 116 K C -3.077 173.563 176.600 0.067 0.000 0.951 116 K CA -2.367 53.924 56.287 0.007 0.000 0.826 116 K CB 1.588 34.097 32.500 0.015 0.000 1.108 116 K HN 0.125 nan 8.250 nan 0.000 0.433 117 P HA 0.053 nan 4.420 nan 0.000 0.274 117 P C -0.638 176.843 177.300 0.302 0.000 1.231 117 P CA -0.300 62.904 63.100 0.174 0.000 0.790 117 P CB 0.317 32.110 31.700 0.155 0.000 0.951 118 Y N 0.789 121.176 120.300 0.146 0.000 2.620 118 Y HA -0.012 4.538 4.550 -0.000 0.000 0.330 118 Y C 1.410 177.387 175.900 0.129 0.000 1.186 118 Y CA 0.245 58.422 58.100 0.127 0.000 1.467 118 Y CB -0.109 38.438 38.460 0.144 0.000 1.262 118 Y HN 0.368 nan 8.280 nan 0.000 0.550 119 E N 3.799 124.061 120.200 0.103 0.000 2.028 119 E HA 0.345 4.695 4.350 0.000 0.000 0.275 119 E C -0.799 175.879 176.600 0.129 0.000 1.171 119 E CA -0.309 56.133 56.400 0.071 0.000 1.186 119 E CB -0.003 29.703 29.700 0.010 0.000 1.256 119 E HN 0.387 nan 8.360 nan 0.000 0.474 120 V N -1.625 118.416 119.914 0.211 0.000 3.159 120 V HA 0.623 4.743 4.120 0.000 0.000 0.308 120 V C -0.833 175.373 176.094 0.186 0.000 1.190 120 V CA -1.103 61.328 62.300 0.220 0.000 1.037 120 V CB 2.470 34.461 31.823 0.281 0.000 1.060 120 V HN 0.298 nan 8.190 nan 0.000 0.437 121 E N 0.901 121.150 120.200 0.083 0.000 2.304 121 E HA 0.678 5.028 4.350 0.000 0.000 0.277 121 E C -2.175 174.359 176.600 -0.109 0.000 0.898 121 E CA -0.642 55.769 56.400 0.018 0.000 0.764 121 E CB 2.195 31.918 29.700 0.037 0.000 1.216 121 E HN 0.726 nan 8.360 nan 0.000 0.419 122 L N 2.583 123.712 121.223 -0.157 0.000 2.322 122 L HA 0.627 4.966 4.340 0.000 0.000 0.269 122 L C -0.938 175.783 176.870 -0.247 0.000 1.012 122 L CA -0.707 53.932 54.840 -0.334 0.000 0.815 122 L CB 1.912 43.705 42.059 -0.444 0.000 1.295 122 L HN 0.695 nan 8.230 nan 0.000 0.438 123 C N 2.364 121.466 119.300 -0.331 0.000 2.446 123 C HA 0.801 5.261 4.460 0.000 0.000 0.329 123 C C -0.945 174.018 174.990 -0.044 0.000 1.166 123 C CA -0.537 58.422 59.018 -0.099 0.000 1.341 123 C CB 0.550 28.304 27.740 0.024 0.000 1.970 123 C HN 0.492 nan 8.230 nan 0.000 0.452 124 V N 5.604 125.601 119.914 0.139 0.000 2.398 124 V HA 0.833 4.953 4.120 0.000 0.000 0.286 124 V C 0.507 176.821 176.094 0.367 0.000 1.026 124 V CA -0.076 62.390 62.300 0.278 0.000 0.868 124 V CB 1.326 33.344 31.823 0.325 0.000 0.982 124 V HN 1.154 nan 8.190 nan 0.000 0.443 125 A N 4.013 127.077 122.820 0.407 0.000 2.356 125 A HA 0.810 5.130 4.320 0.000 0.000 0.310 125 A C -0.622 177.158 177.584 0.327 0.000 1.075 125 A CA -0.592 51.650 52.037 0.342 0.000 0.746 125 A CB 1.432 20.642 19.000 0.351 0.000 1.221 125 A HN 0.854 nan 8.150 nan 0.000 0.443 126 E N 1.245 121.587 120.200 0.238 0.000 2.227 126 E HA 0.650 5.000 4.350 0.000 0.000 0.268 126 E C -1.920 174.765 176.600 0.142 0.000 0.907 126 E CA -0.646 55.885 56.400 0.217 0.000 0.786 126 E CB 2.187 32.016 29.700 0.214 0.000 1.191 126 E HN 0.631 nan 8.360 nan 0.000 0.411 127 V N 3.459 123.462 119.914 0.147 0.000 2.612 127 V HA 0.612 4.732 4.120 0.000 0.000 0.301 127 V C -0.477 175.671 176.094 0.090 0.000 1.059 127 V CA -0.105 62.251 62.300 0.094 0.000 0.886 127 V CB 1.171 33.049 31.823 0.092 0.000 1.007 127 V HN 1.011 nan 8.190 nan 0.000 0.426 128 A N 5.227 128.061 122.820 0.022 0.000 2.627 128 A HA -0.036 4.284 4.320 0.000 0.000 0.227 128 A C 0.353 177.989 177.584 0.086 0.000 1.068 128 A CA 0.961 52.981 52.037 -0.028 0.000 0.825 128 A CB -0.539 18.438 19.000 -0.038 0.000 0.938 128 A HN 1.080 nan 8.150 nan 0.000 0.488 129 H N 0.086 119.214 119.070 0.097 0.000 2.871 129 H HA 0.084 4.640 4.556 0.000 0.000 0.377 129 H C 1.055 176.470 175.328 0.145 0.000 1.307 129 H CA 0.326 56.451 56.048 0.129 0.000 1.449 129 H CB 0.144 29.978 29.762 0.120 0.000 1.452 129 H HN 0.775 nan 8.280 nan 0.000 0.619 130 Y N 1.577 121.988 120.300 0.184 0.000 1.885 130 Y HA -0.333 4.217 4.550 -0.000 0.000 0.233 130 Y C 2.399 178.346 175.900 0.077 0.000 1.104 130 Y CA 2.167 60.328 58.100 0.101 0.000 1.045 130 Y CB -1.037 37.467 38.460 0.073 0.000 0.906 130 Y HN 0.741 nan 8.280 nan 0.000 0.508 131 G N 0.002 108.666 108.800 -0.226 0.000 2.446 131 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 131 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 131 G C 0.589 175.403 174.900 -0.143 0.000 1.168 131 G CA 0.573 45.480 45.100 -0.323 0.000 0.771 131 G HN 0.603 nan 8.290 nan 0.000 0.551 132 E N 1.062 121.244 120.200 -0.030 0.000 2.641 132 E HA 0.067 4.417 4.350 0.000 0.000 0.272 132 E C -0.314 176.263 176.600 -0.038 0.000 0.990 132 E CA 0.788 57.179 56.400 -0.015 0.000 0.971 132 E CB 0.208 29.920 29.700 0.020 0.000 0.967 132 E HN 0.273 nan 8.360 nan 0.000 0.464 133 T N 1.956 116.485 114.554 -0.041 0.000 2.840 133 T HA 0.611 4.961 4.350 0.000 0.000 0.287 133 T C -0.789 173.887 174.700 -0.040 0.000 0.991 133 T CA -1.021 61.054 62.100 -0.042 0.000 0.964 133 T CB 1.558 70.399 68.868 -0.045 0.000 0.954 133 T HN 0.395 nan 8.240 nan 0.000 0.438 134 K N 1.266 121.641 120.400 -0.041 0.000 2.527 134 K HA 0.454 4.774 4.320 0.000 0.000 0.260 134 K C -0.761 175.816 176.600 -0.040 0.000 0.937 134 K CA -0.811 55.450 56.287 -0.043 0.000 0.826 134 K CB 1.823 34.289 32.500 -0.056 0.000 1.359 134 K HN 0.438 nan 8.250 nan 0.000 0.434 135 R N 3.864 124.340 120.500 -0.040 0.000 2.446 135 R HA 0.117 4.457 4.340 0.000 0.000 0.325 135 R C -2.059 174.212 176.300 -0.048 0.000 0.997 135 R CA -1.160 54.915 56.100 -0.042 0.000 1.010 135 R CB -0.163 30.106 30.300 -0.052 0.000 0.946 135 R HN 0.509 nan 8.270 nan 0.000 0.422 136 P HA -0.048 nan 4.420 nan 0.000 0.263 136 P C -0.547 176.712 177.300 -0.068 0.000 1.175 136 P CA 0.501 63.582 63.100 -0.032 0.000 0.761 136 P CB 0.633 32.320 31.700 -0.022 0.000 0.794 137 E N 1.709 121.868 120.200 -0.069 0.000 2.212 137 E HA 0.522 4.872 4.350 0.000 0.000 0.268 137 E C -0.865 175.606 176.600 -0.215 0.000 0.902 137 E CA -0.770 55.521 56.400 -0.182 0.000 0.779 137 E CB 1.081 30.673 29.700 -0.181 0.000 1.172 137 E HN 0.368 nan 8.360 nan 0.000 0.409 138 L N 3.823 124.825 121.223 -0.369 0.000 2.381 138 L HA 0.487 4.827 4.340 0.000 0.000 0.274 138 L C -1.284 175.318 176.870 -0.446 0.000 0.988 138 L CA -0.915 53.764 54.840 -0.267 0.000 0.824 138 L CB 1.046 43.010 42.059 -0.158 0.000 1.263 138 L HN 0.547 nan 8.230 nan 0.000 0.410 139 Y N 1.702 122.011 120.300 0.015 0.000 2.393 139 Y HA 0.548 5.098 4.550 0.000 0.000 0.341 139 Y C -0.030 175.862 175.900 -0.014 0.000 0.988 139 Y CA -0.678 57.421 58.100 -0.001 0.000 1.078 139 Y CB 2.122 40.596 38.460 0.023 0.000 1.203 139 Y HN 0.449 nan 8.280 nan 0.000 0.453 140 R N 3.465 124.033 120.500 0.113 0.000 2.343 140 R HA 0.645 4.985 4.340 0.000 0.000 0.320 140 R C -1.845 174.465 176.300 0.017 0.000 0.956 140 R CA -0.731 55.389 56.100 0.032 0.000 0.836 140 R CB 0.659 30.953 30.300 -0.009 0.000 1.151 140 R HN 0.704 nan 8.270 nan 0.000 0.450 141 I N 3.644 124.205 120.570 -0.015 0.000 2.362 141 I HA 0.228 4.398 4.170 0.000 0.000 0.289 141 I C 0.691 176.768 176.117 -0.068 0.000 0.994 141 I CA -0.399 60.880 61.300 -0.035 0.000 1.158 141 I CB 1.954 39.953 38.000 -0.001 0.000 1.315 141 I HN 0.606 nan 8.210 nan 0.000 0.451 142 T N 1.508 115.989 114.554 -0.122 0.000 2.824 142 T HA 0.229 4.579 4.350 0.000 0.000 0.277 142 T C 1.217 175.810 174.700 -0.178 0.000 0.975 142 T CA -0.260 61.721 62.100 -0.198 0.000 0.966 142 T CB 0.411 69.040 68.868 -0.397 0.000 1.054 142 T HN 0.607 nan 8.240 nan 0.000 0.533 143 Y N 0.286 120.566 120.300 -0.034 0.000 2.274 143 Y HA -0.031 4.519 4.550 -0.000 0.000 0.290 143 Y C 1.882 177.717 175.900 -0.109 0.000 1.145 143 Y CA 1.198 59.307 58.100 0.014 0.000 1.203 143 Y CB -0.801 37.714 38.460 0.093 0.000 0.984 143 Y HN 0.644 nan 8.280 nan 0.000 0.533 144 D N 0.021 120.033 120.400 -0.645 0.000 2.340 144 D HA 0.103 4.743 4.640 0.000 0.000 0.220 144 D C 1.731 177.787 176.300 -0.406 0.000 1.039 144 D CA 0.697 54.171 54.000 -0.877 0.000 0.866 144 D CB -0.012 40.027 40.800 -1.268 0.000 0.913 144 D HN 0.595 nan 8.370 nan 0.000 0.523 145 G N -0.260 108.397 108.800 -0.239 0.000 2.175 145 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 145 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 145 G C 0.276 175.096 174.900 -0.133 0.000 0.982 145 G CA 0.168 45.195 45.100 -0.122 0.000 0.641 145 G HN 0.405 nan 8.290 nan 0.000 0.527 146 S N 0.377 115.957 115.700 -0.200 0.000 2.572 146 S HA 0.606 5.076 4.470 0.000 0.000 0.279 146 S C 0.137 174.672 174.600 -0.109 0.000 1.341 146 S CA 0.158 58.263 58.200 -0.158 0.000 1.043 146 S CB 1.513 64.592 63.200 -0.201 0.000 0.887 146 S HN 0.637 nan 8.310 nan 0.000 0.516 147 I N 1.799 122.327 120.570 -0.069 0.000 2.569 147 I HA 0.678 4.848 4.170 0.000 0.000 0.290 147 I C -0.971 175.146 176.117 0.001 0.000 1.088 147 I CA -0.525 60.761 61.300 -0.024 0.000 1.047 147 I CB 1.331 39.321 38.000 -0.016 0.000 1.237 147 I HN 0.730 nan 8.210 nan 0.000 0.421 148 A N 5.676 128.512 122.820 0.027 0.000 2.539 148 A HA 0.718 5.038 4.320 0.000 0.000 0.296 148 A C -1.635 175.975 177.584 0.044 0.000 1.073 148 A CA -0.593 51.456 52.037 0.019 0.000 0.700 148 A CB 1.589 20.569 19.000 -0.032 0.000 1.296 148 A HN 0.662 nan 8.150 nan 0.000 0.405 149 D N 1.410 121.799 120.400 -0.017 0.000 2.464 149 D HA 0.422 5.062 4.640 0.000 0.000 0.243 149 D C -0.570 175.598 176.300 -0.219 0.000 1.104 149 D CA -0.313 53.590 54.000 -0.160 0.000 0.883 149 D CB 0.937 41.566 40.800 -0.284 0.000 1.050 149 D HN 0.322 nan 8.370 nan 0.000 0.524 150 E N 2.336 122.399 120.200 -0.229 0.000 2.384 150 E HA 0.145 4.495 4.350 0.000 0.000 0.266 150 E C -1.356 175.034 176.600 -0.349 0.000 1.012 150 E CA -1.232 54.996 56.400 -0.286 0.000 0.901 150 E CB 1.219 30.747 29.700 -0.288 0.000 0.967 150 E HN 0.302 nan 8.360 nan 0.000 0.435 151 P HA 0.016 nan 4.420 nan 0.000 0.239 151 P C 0.026 176.967 177.300 -0.597 0.000 1.188 151 P CA 1.177 63.963 63.100 -0.522 0.000 0.794 151 P CB 0.447 31.770 31.700 -0.629 0.000 0.937 152 H N -1.441 117.373 119.070 -0.426 0.000 2.258 152 H HA 0.303 4.859 4.556 0.000 0.000 0.250 152 H C 0.246 175.331 175.328 -0.406 0.000 0.908 152 H CA -0.021 55.699 56.048 -0.547 0.000 1.096 152 H CB 0.345 29.528 29.762 -0.965 0.000 1.422 152 H HN 0.047 nan 8.280 nan 0.000 0.469 153 F N -1.047 118.767 119.950 -0.227 0.000 2.654 153 F HA 0.669 5.196 4.527 -0.000 0.000 0.308 153 F C -1.742 173.993 175.800 -0.108 0.000 1.108 153 F CA -1.459 56.447 58.000 -0.157 0.000 0.957 153 F CB 1.199 40.105 39.000 -0.158 0.000 1.309 153 F HN -0.280 nan 8.300 nan 0.000 0.446 154 V N 2.642 122.668 119.914 0.186 0.000 2.638 154 V HA 0.712 4.832 4.120 0.000 0.000 0.306 154 V C -0.950 175.226 176.094 0.137 0.000 1.052 154 V CA -0.741 61.627 62.300 0.114 0.000 0.885 154 V CB 2.076 33.916 31.823 0.029 0.000 0.999 154 V HN 0.813 nan 8.190 nan 0.000 0.424 155 V N 6.402 126.391 119.914 0.125 0.000 2.628 155 V HA 0.753 4.873 4.120 0.000 0.000 0.306 155 V C -0.231 175.892 176.094 0.049 0.000 1.045 155 V CA -0.526 61.825 62.300 0.085 0.000 0.905 155 V CB 1.692 33.571 31.823 0.094 0.000 0.997 155 V HN 0.959 nan 8.190 nan 0.000 0.436 156 M N 1.974 121.593 119.600 0.032 0.000 2.490 156 M HA 0.794 5.274 4.480 0.000 0.000 0.286 156 M C -0.352 175.958 176.300 0.018 0.000 1.185 156 M CA -0.318 54.994 55.300 0.021 0.000 0.912 156 M CB 2.133 34.733 32.600 -0.001 0.000 1.744 156 M HN 1.346 nan 8.290 nan 0.000 0.494 157 G N 0.707 109.524 108.800 0.029 0.000 3.039 157 G HA2 0.448 4.408 3.960 0.000 0.000 0.686 157 G HA3 0.448 4.408 3.960 0.000 0.000 0.686 157 G C 0.143 175.063 174.900 0.034 0.000 1.066 157 G CA -0.002 45.118 45.100 0.033 0.000 0.774 157 G HN 2.716 nan 8.290 nan 0.000 0.591 158 G N 0.685 109.507 108.800 0.037 0.000 2.569 158 G HA2 0.215 4.175 3.960 0.000 0.000 0.259 158 G HA3 0.215 4.175 3.960 0.000 0.000 0.259 158 G C 0.403 175.322 174.900 0.031 0.000 1.263 158 G CA 0.630 45.749 45.100 0.032 0.000 0.928 158 G HN 2.305 nan 8.290 nan 0.000 0.572 159 T N 0.856 115.426 114.554 0.025 0.000 2.727 159 T HA 0.468 4.818 4.350 0.000 0.000 0.295 159 T C 1.770 176.483 174.700 0.023 0.000 0.915 159 T CA 0.750 62.864 62.100 0.024 0.000 1.066 159 T CB 1.052 69.931 68.868 0.019 0.000 0.891 159 T HN 1.243 nan 8.240 nan 0.000 0.516 160 T N 0.733 115.304 114.554 0.029 0.000 2.976 160 T HA -0.018 4.332 4.350 0.000 0.000 0.257 160 T C 1.628 176.345 174.700 0.028 0.000 1.051 160 T CA 0.227 62.345 62.100 0.030 0.000 1.141 160 T CB -0.168 68.724 68.868 0.040 0.000 0.881 160 T HN 0.394 nan 8.240 nan 0.000 0.461 161 E N 2.630 122.847 120.200 0.028 0.000 2.082 161 E HA -0.123 4.227 4.350 0.000 0.000 0.215 161 E C -0.323 176.288 176.600 0.018 0.000 1.048 161 E CA 2.300 58.716 56.400 0.026 0.000 0.869 161 E CB -1.345 28.369 29.700 0.023 0.000 0.773 161 E HN 0.488 nan 8.360 nan 0.000 0.466 162 P HA -0.071 nan 4.420 nan 0.000 0.219 162 P C 1.335 178.627 177.300 -0.013 0.000 1.150 162 P CA 1.235 64.334 63.100 -0.000 0.000 0.814 162 P CB 0.033 31.733 31.700 -0.000 0.000 0.787 163 I N -0.076 120.486 120.570 -0.012 0.000 2.286 163 I HA -0.136 4.034 4.170 0.000 0.000 0.245 163 I C 2.573 178.655 176.117 -0.058 0.000 1.104 163 I CA 1.323 62.603 61.300 -0.032 0.000 1.397 163 I CB -0.786 37.203 38.000 -0.018 0.000 1.072 163 I HN -0.107 nan 8.210 nan 0.000 0.417 164 A N 0.500 123.312 122.820 -0.014 0.000 1.929 164 A HA -0.200 4.120 4.320 0.000 0.000 0.216 164 A C 2.158 179.747 177.584 0.008 0.000 1.176 164 A CA 1.625 53.673 52.037 0.020 0.000 0.628 164 A CB -0.890 18.179 19.000 0.114 0.000 0.816 164 A HN 0.494 nan 8.150 nan 0.000 0.444 165 N N 0.300 119.006 118.700 0.010 0.000 2.084 165 N HA -0.164 4.576 4.740 0.000 0.000 0.190 165 N C 1.989 177.483 175.510 -0.027 0.000 1.030 165 N CA 1.276 54.334 53.050 0.012 0.000 0.849 165 N CB -0.199 38.295 38.487 0.012 0.000 1.012 165 N HN 0.370 nan 8.380 nan 0.000 0.423 166 A N 1.521 124.307 122.820 -0.057 0.000 1.948 166 A HA -0.138 4.182 4.320 0.000 0.000 0.220 166 A C 2.274 179.779 177.584 -0.132 0.000 1.177 166 A CA 1.074 53.065 52.037 -0.077 0.000 0.636 166 A CB -0.702 18.252 19.000 -0.077 0.000 0.815 166 A HN 0.354 nan 8.150 nan 0.000 0.449 167 L N -1.042 120.026 121.223 -0.259 0.000 2.109 167 L HA -0.124 4.216 4.340 0.000 0.000 0.207 167 L C 2.419 179.099 176.870 -0.316 0.000 1.086 167 L CA 1.123 55.653 54.840 -0.518 0.000 0.760 167 L CB -0.388 40.911 42.059 -1.266 0.000 0.910 167 L HN 0.326 nan 8.230 nan 0.000 0.437 168 K N 0.117 120.485 120.400 -0.054 0.000 2.293 168 K HA -0.238 4.082 4.320 0.000 0.000 0.204 168 K C 1.447 178.120 176.600 0.121 0.000 1.045 168 K CA 1.567 57.972 56.287 0.198 0.000 0.933 168 K CB 0.070 32.661 32.500 0.152 0.000 0.736 168 K HN 0.512 nan 8.250 nan 0.000 0.463 169 E N -1.377 118.849 120.200 0.043 0.000 2.357 169 E HA -0.033 4.317 4.350 0.000 0.000 0.202 169 E C 1.727 178.339 176.600 0.019 0.000 0.855 169 E CA 0.473 56.893 56.400 0.033 0.000 1.048 169 E CB 0.238 29.944 29.700 0.010 0.000 1.037 169 E HN 0.161 nan 8.360 nan 0.000 0.499 170 S N 0.524 116.212 115.700 -0.020 0.000 2.507 170 S HA -0.134 4.336 4.470 0.000 0.000 0.235 170 S C 0.713 175.300 174.600 -0.022 0.000 0.988 170 S CA 0.016 58.194 58.200 -0.037 0.000 0.944 170 S CB -0.486 62.675 63.200 -0.065 0.000 0.762 170 S HN 0.302 nan 8.310 nan 0.000 0.526 171 Y N 3.395 123.631 120.300 -0.107 0.000 2.754 171 Y HA 0.383 4.933 4.550 -0.000 0.000 0.349 171 Y C 0.340 176.221 175.900 -0.032 0.000 1.179 171 Y CA -0.895 57.168 58.100 -0.061 0.000 1.538 171 Y CB -0.459 38.030 38.460 0.047 0.000 1.200 171 Y HN 0.305 nan 8.280 nan 0.000 0.522 172 A N 7.090 129.586 122.820 -0.541 0.000 2.343 172 A HA 0.167 4.487 4.320 0.000 0.000 0.305 172 A C 1.455 178.533 177.584 -0.843 0.000 1.308 172 A CA -0.422 51.316 52.037 -0.499 0.000 0.949 172 A CB 0.021 18.866 19.000 -0.258 0.000 1.148 172 A HN 0.936 nan 8.150 nan 0.000 0.545 173 E N 2.182 121.956 120.200 -0.709 0.000 2.113 173 E HA -0.249 4.101 4.350 0.000 0.000 0.210 173 E C 0.239 176.698 176.600 -0.235 0.000 1.040 173 E CA 1.823 57.949 56.400 -0.458 0.000 0.847 173 E CB 0.144 29.792 29.700 -0.086 0.000 0.755 173 E HN 0.747 nan 8.360 nan 0.000 0.459 174 N N -0.353 118.251 118.700 -0.160 0.000 2.610 174 N HA 0.230 4.970 4.740 0.000 0.000 0.309 174 N C -0.986 174.494 175.510 -0.051 0.000 1.536 174 N CA 0.331 53.340 53.050 -0.068 0.000 0.954 174 N CB 0.512 38.975 38.487 -0.040 0.000 1.310 174 N HN 0.194 nan 8.380 nan 0.000 0.502 175 A N -0.170 122.611 122.820 -0.066 0.000 2.433 175 A HA 0.352 4.672 4.320 0.000 0.000 0.250 175 A C 0.763 178.406 177.584 0.099 0.000 1.113 175 A CA -0.146 51.878 52.037 -0.021 0.000 0.794 175 A CB -0.022 18.939 19.000 -0.064 0.000 1.067 175 A HN 0.413 nan 8.150 nan 0.000 0.510 176 S N -1.117 114.623 115.700 0.067 0.000 2.672 176 S HA 0.331 4.801 4.470 0.000 0.000 0.276 176 S C 1.121 175.762 174.600 0.068 0.000 1.207 176 S CA -0.166 58.100 58.200 0.110 0.000 1.002 176 S CB 0.683 63.906 63.200 0.038 0.000 0.998 176 S HN 1.095 nan 8.310 nan 0.000 0.542 177 L N 3.182 124.452 121.223 0.078 0.000 1.990 177 L HA -0.030 4.310 4.340 0.000 0.000 0.213 177 L C 2.692 179.449 176.870 -0.188 0.000 1.072 177 L CA 2.834 57.556 54.840 -0.196 0.000 0.755 177 L CB -1.377 40.678 42.059 -0.007 0.000 0.889 177 L HN 0.959 nan 8.230 nan 0.000 0.432 178 T N -2.114 112.391 114.554 -0.082 0.000 2.951 178 T HA -0.116 4.234 4.350 0.000 0.000 0.268 178 T C 1.397 176.053 174.700 -0.075 0.000 1.073 178 T CA 1.522 63.579 62.100 -0.072 0.000 1.134 178 T CB -0.264 68.581 68.868 -0.039 0.000 0.884 178 T HN 0.463 nan 8.240 nan 0.000 0.479 179 D N 0.774 121.133 120.400 -0.068 0.000 2.120 179 D HA 0.198 4.838 4.640 0.000 0.000 0.202 179 D C 2.372 178.618 176.300 -0.089 0.000 0.972 179 D CA 1.162 55.123 54.000 -0.065 0.000 0.837 179 D CB -0.337 40.435 40.800 -0.047 0.000 0.989 179 D HN 0.437 nan 8.370 nan 0.000 0.469 180 A N 0.377 123.126 122.820 -0.119 0.000 1.933 180 A HA -0.100 4.220 4.320 0.000 0.000 0.218 180 A C 2.042 179.541 177.584 -0.142 0.000 1.175 180 A CA 0.897 52.854 52.037 -0.135 0.000 0.628 180 A CB -0.694 18.195 19.000 -0.186 0.000 0.814 180 A HN 0.263 nan 8.150 nan 0.000 0.444 181 L N -0.034 121.089 121.223 -0.167 0.000 2.046 181 L HA -0.123 4.217 4.340 0.000 0.000 0.208 181 L C 2.420 179.239 176.870 -0.084 0.000 1.077 181 L CA 2.529 57.294 54.840 -0.126 0.000 0.747 181 L CB -0.600 41.385 42.059 -0.123 0.000 0.896 181 L HN 0.470 nan 8.230 nan 0.000 0.432 182 R N -0.377 120.077 120.500 -0.077 0.000 2.080 182 R HA -0.185 4.155 4.340 0.000 0.000 0.236 182 R C 2.186 178.450 176.300 -0.060 0.000 1.137 182 R CA 2.199 58.263 56.100 -0.060 0.000 0.943 182 R CB -0.405 29.863 30.300 -0.054 0.000 0.846 182 R HN 0.368 nan 8.270 nan 0.000 0.431 183 I N 1.204 121.733 120.570 -0.068 0.000 2.194 183 I HA -0.260 3.910 4.170 0.000 0.000 0.246 183 I C 2.438 178.511 176.117 -0.074 0.000 1.093 183 I CA 1.687 62.945 61.300 -0.070 0.000 1.355 183 I CB -1.668 36.287 38.000 -0.074 0.000 1.046 183 I HN 0.421 nan 8.210 nan 0.000 0.413 184 A N 0.762 123.539 122.820 -0.072 0.000 1.828 184 A HA -0.156 4.164 4.320 0.000 0.000 0.215 184 A C 2.480 180.030 177.584 -0.056 0.000 1.203 184 A CA 2.183 54.179 52.037 -0.068 0.000 0.614 184 A CB -1.194 17.770 19.000 -0.060 0.000 0.844 184 A HN 0.209 nan 8.150 nan 0.000 0.445 185 V N 0.225 120.111 119.914 -0.047 0.000 2.453 185 V HA -0.306 3.814 4.120 0.000 0.000 0.252 185 V C 2.979 179.052 176.094 -0.035 0.000 1.068 185 V CA 2.134 64.413 62.300 -0.035 0.000 1.070 185 V CB -1.496 30.309 31.823 -0.031 0.000 0.664 185 V HN 0.655 nan 8.190 nan 0.000 0.461 186 A N 0.153 122.948 122.820 -0.042 0.000 1.855 186 A HA -0.073 4.247 4.320 0.000 0.000 0.215 186 A C 2.462 180.019 177.584 -0.046 0.000 1.191 186 A CA 1.987 53.999 52.037 -0.041 0.000 0.613 186 A CB -0.927 18.047 19.000 -0.043 0.000 0.829 186 A HN 0.593 nan 8.150 nan 0.000 0.442 187 A N -0.589 122.194 122.820 -0.062 0.000 1.978 187 A HA -0.078 4.242 4.320 0.000 0.000 0.220 187 A C 2.198 179.747 177.584 -0.058 0.000 1.170 187 A CA 1.611 53.602 52.037 -0.076 0.000 0.636 187 A CB -0.600 18.327 19.000 -0.123 0.000 0.810 187 A HN 0.638 nan 8.150 nan 0.000 0.448 188 L N -0.868 120.328 121.223 -0.045 0.000 2.027 188 L HA -0.111 4.229 4.340 0.000 0.000 0.206 188 L C 2.607 179.465 176.870 -0.020 0.000 1.074 188 L CA 1.403 56.227 54.840 -0.028 0.000 0.745 188 L CB -0.275 41.772 42.059 -0.020 0.000 0.898 188 L HN 0.296 nan 8.230 nan 0.000 0.433 189 R N -0.316 120.172 120.500 -0.020 0.000 2.200 189 R HA -0.151 4.189 4.340 0.000 0.000 0.234 189 R C 2.217 178.508 176.300 -0.015 0.000 1.127 189 R CA 0.959 57.050 56.100 -0.015 0.000 0.989 189 R CB -0.474 29.816 30.300 -0.016 0.000 0.869 189 R HN 0.540 nan 8.270 nan 0.000 0.459 190 A N 0.733 123.541 122.820 -0.020 0.000 1.978 190 A HA -0.074 4.246 4.320 0.000 0.000 0.220 190 A C 1.594 179.172 177.584 -0.011 0.000 1.170 190 A CA 1.554 53.580 52.037 -0.018 0.000 0.636 190 A CB -0.348 18.637 19.000 -0.026 0.000 0.810 190 A HN 0.377 nan 8.150 nan 0.000 0.448 191 G N -0.345 108.449 108.800 -0.009 0.000 3.964 191 G HA2 0.466 4.426 3.960 0.000 0.000 0.289 191 G HA3 0.466 4.426 3.960 0.000 0.000 0.289 191 G C -0.190 174.710 174.900 0.000 0.000 1.176 191 G CA 0.682 45.781 45.100 -0.002 0.000 1.553 191 G HN 0.621 nan 8.290 nan 0.000 0.588 204 G N 1.161 109.959 108.800 -0.004 0.000 2.273 204 G HA2 -0.115 3.845 3.960 0.000 0.000 0.280 204 G HA3 -0.115 3.845 3.960 0.000 0.000 0.280 204 G C 0.025 174.922 174.900 -0.006 0.000 1.047 204 G CA 0.309 45.406 45.100 -0.005 0.000 0.869 204 G HN 0.699 nan 8.290 nan 0.000 0.502 205 V N -0.701 119.210 119.914 -0.004 0.000 3.403 205 V HA 0.680 4.800 4.120 0.000 0.000 0.305 205 V C 1.875 177.967 176.094 -0.003 0.000 1.060 205 V CA 0.061 62.358 62.300 -0.004 0.000 1.053 205 V CB 1.148 32.969 31.823 -0.004 0.000 1.198 205 V HN 1.085 nan 8.190 nan 0.000 0.447 206 A N 0.365 123.183 122.820 -0.003 0.000 2.215 206 A HA 0.078 4.398 4.320 0.000 0.000 0.208 206 A C 1.238 178.823 177.584 0.001 0.000 1.296 206 A CA 0.928 52.964 52.037 -0.002 0.000 0.918 206 A CB -0.660 18.338 19.000 -0.003 0.000 0.806 206 A HN 0.599 nan 8.150 nan 0.000 0.490 207 S N -0.052 115.649 115.700 0.002 0.000 2.222 207 S HA 0.554 5.024 4.470 0.000 0.000 0.173 207 S C -0.394 174.210 174.600 0.007 0.000 1.466 207 S CA -0.526 57.676 58.200 0.004 0.000 1.184 207 S CB -1.016 62.185 63.200 0.001 0.000 1.168 207 S HN 0.593 nan 8.310 nan 0.000 0.475 208 L N -0.651 120.578 121.223 0.011 0.000 2.786 208 L HA 0.734 5.074 4.340 0.000 0.000 0.259 208 L C -0.822 176.064 176.870 0.026 0.000 1.099 208 L CA -0.941 53.910 54.840 0.018 0.000 0.995 208 L CB 0.766 42.835 42.059 0.016 0.000 1.580 208 L HN 0.082 nan 8.230 nan 0.000 0.373 209 E N -0.045 120.178 120.200 0.038 0.000 2.199 209 E HA 0.760 5.110 4.350 0.000 0.000 0.265 209 E C -1.883 174.756 176.600 0.065 0.000 0.882 209 E CA -0.685 55.748 56.400 0.055 0.000 0.759 209 E CB 2.222 31.964 29.700 0.070 0.000 1.148 209 E HN 0.516 nan 8.360 nan 0.000 0.412 210 V N 2.320 122.270 119.914 0.059 0.000 2.686 210 V HA 0.847 4.967 4.120 0.000 0.000 0.306 210 V C -0.734 175.385 176.094 0.042 0.000 1.065 210 V CA -0.544 61.789 62.300 0.056 0.000 0.894 210 V CB 1.590 33.423 31.823 0.017 0.000 1.004 210 V HN 0.801 nan 8.190 nan 0.000 0.424 211 A N 3.535 126.395 122.820 0.067 0.000 2.610 211 A HA 0.992 5.312 4.320 0.000 0.000 0.291 211 A C -1.131 176.470 177.584 0.028 0.000 1.086 211 A CA -0.330 51.671 52.037 -0.059 0.000 0.677 211 A CB 2.225 21.120 19.000 -0.176 0.000 1.278 211 A HN 1.813 nan 8.150 nan 0.000 0.414 212 V N -1.588 118.253 119.914 -0.122 0.000 2.962 212 V HA 0.819 4.939 4.120 0.000 0.000 0.313 212 V C -1.287 174.851 176.094 0.072 0.000 1.099 212 V CA -0.908 61.423 62.300 0.051 0.000 0.971 212 V CB 1.733 33.602 31.823 0.077 0.000 1.028 212 V HN 0.756 nan 8.190 nan 0.000 0.430 213 L N 2.934 124.297 121.223 0.234 0.000 2.397 213 L HA 0.471 4.811 4.340 0.000 0.000 0.263 213 L C 0.014 176.994 176.870 0.182 0.000 1.136 213 L CA 0.248 55.249 54.840 0.268 0.000 1.019 213 L CB -0.301 41.957 42.059 0.332 0.000 1.352 213 L HN 0.923 nan 8.230 nan 0.000 0.420 214 D N 2.034 122.523 120.400 0.149 0.000 2.383 214 D HA 0.191 4.831 4.640 0.000 0.000 0.245 214 D C 1.283 177.652 176.300 0.115 0.000 1.263 214 D CA 0.231 54.303 54.000 0.119 0.000 0.936 214 D CB 1.154 42.017 40.800 0.105 0.000 1.053 214 D HN 0.535 nan 8.370 nan 0.000 0.507 215 A N 4.117 126.984 122.820 0.078 0.000 2.178 215 A HA -0.217 4.103 4.320 0.000 0.000 0.218 215 A C 1.964 179.633 177.584 0.140 0.000 1.157 215 A CA 0.955 53.050 52.037 0.096 0.000 0.689 215 A CB -0.388 18.631 19.000 0.032 0.000 0.787 215 A HN 0.588 nan 8.150 nan 0.000 0.465 216 N N -0.162 118.615 118.700 0.129 0.000 2.457 216 N HA -0.044 4.696 4.740 0.000 0.000 0.180 216 N C 0.576 176.238 175.510 0.254 0.000 1.050 216 N CA 0.175 53.337 53.050 0.187 0.000 0.906 216 N CB -0.099 38.460 38.487 0.120 0.000 0.968 216 N HN 0.240 nan 8.380 nan 0.000 0.445 217 R N 0.918 121.514 120.500 0.161 0.000 2.643 217 R HA 0.056 4.396 4.340 0.000 0.000 0.270 217 R C -1.542 174.753 176.300 -0.008 0.000 1.061 217 R CA -1.145 54.998 56.100 0.071 0.000 1.107 217 R CB -0.194 30.149 30.300 0.072 0.000 0.999 217 R HN 0.187 nan 8.270 nan 0.000 0.460 218 P HA -0.108 nan 4.420 nan 0.000 0.210 218 P C 1.014 178.210 177.300 -0.173 0.000 1.189 218 P CA 1.342 64.144 63.100 -0.495 0.000 0.920 218 P CB 0.263 31.714 31.700 -0.415 0.000 0.782 219 R N -1.566 118.880 120.500 -0.089 0.000 2.006 219 R HA 0.209 4.549 4.340 0.000 0.000 0.181 219 R C 0.530 176.841 176.300 0.018 0.000 1.617 219 R CA -0.102 55.978 56.100 -0.033 0.000 1.276 219 R CB 0.294 30.561 30.300 -0.054 0.000 1.107 219 R HN -0.141 nan 8.270 nan 0.000 0.474 220 R N 1.674 122.183 120.500 0.016 0.000 2.387 220 R HA 0.130 4.470 4.340 0.000 0.000 0.321 220 R C -0.215 176.163 176.300 0.131 0.000 1.174 220 R CA 0.192 56.329 56.100 0.062 0.000 1.002 220 R CB 1.054 31.381 30.300 0.046 0.000 1.028 220 R HN 0.373 nan 8.270 nan 0.000 0.482 221 A N 3.870 126.797 122.820 0.179 0.000 2.281 221 A HA 0.019 4.339 4.320 0.000 0.000 0.231 221 A C -0.043 177.714 177.584 0.289 0.000 1.317 221 A CA 0.014 52.177 52.037 0.210 0.000 0.959 221 A CB -0.316 18.816 19.000 0.219 0.000 0.900 221 A HN 0.562 nan 8.150 nan 0.000 0.497 222 F N -0.114 119.907 119.950 0.118 0.000 2.458 222 F HA 0.705 5.232 4.527 0.000 0.000 0.330 222 F C 0.282 176.149 175.800 0.111 0.000 1.082 222 F CA -1.034 57.047 58.000 0.136 0.000 0.995 222 F CB 1.167 40.239 39.000 0.120 0.000 1.170 222 F HN 0.106 nan 8.300 nan 0.000 0.478 223 R N 4.846 125.016 120.500 -0.549 0.000 2.522 223 R HA 0.302 4.642 4.340 0.000 0.000 0.273 223 R C -1.359 174.651 176.300 -0.483 0.000 1.133 223 R CA -0.750 55.160 56.100 -0.317 0.000 0.969 223 R CB 1.573 31.806 30.300 -0.111 0.000 1.235 223 R HN 0.790 nan 8.270 nan 0.000 0.433 224 R N 3.508 123.860 120.500 -0.246 0.000 2.390 224 R HA 0.292 4.632 4.340 0.000 0.000 0.291 224 R C -0.049 176.212 176.300 -0.065 0.000 1.070 224 R CA -0.524 55.500 56.100 -0.126 0.000 1.014 224 R CB 0.776 31.095 30.300 0.032 0.000 1.007 224 R HN 0.332 nan 8.270 nan 0.000 0.466 225 I N 1.892 122.433 120.570 -0.048 0.000 2.301 225 I HA -0.001 4.169 4.170 0.000 0.000 0.292 225 I C 1.272 177.387 176.117 -0.004 0.000 1.046 225 I CA 0.430 61.715 61.300 -0.024 0.000 1.282 225 I CB 1.489 39.471 38.000 -0.029 0.000 1.409 225 I HN 0.616 nan 8.210 nan 0.000 0.484 226 T N 3.818 118.373 114.554 0.002 0.000 3.141 226 T HA 0.147 4.497 4.350 0.000 0.000 0.391 226 T C 1.410 176.114 174.700 0.006 0.000 1.170 226 T CA 0.581 62.687 62.100 0.009 0.000 1.054 226 T CB 0.346 69.220 68.868 0.011 0.000 1.487 226 T HN 0.715 nan 8.240 nan 0.000 0.530 227 G N 0.037 108.841 108.800 0.007 0.000 2.473 227 G HA2 -0.084 3.876 3.960 0.000 0.000 0.212 227 G HA3 -0.084 3.876 3.960 0.000 0.000 0.212 227 G C 2.014 176.915 174.900 0.001 0.000 1.211 227 G CA 1.027 46.129 45.100 0.004 0.000 0.813 227 G HN 0.793 nan 8.290 nan 0.000 0.541 228 S N 1.567 117.268 115.700 0.002 0.000 2.348 228 S HA 0.071 4.541 4.470 0.000 0.000 0.221 228 S C 2.639 177.238 174.600 -0.002 0.000 1.033 228 S CA 1.730 59.930 58.200 0.000 0.000 1.010 228 S CB -0.743 62.458 63.200 0.002 0.000 0.891 228 S HN 0.619 nan 8.310 nan 0.000 0.442 229 A N 1.827 124.647 122.820 -0.001 0.000 1.978 229 A HA 0.085 4.405 4.320 0.000 0.000 0.220 229 A C 2.279 179.858 177.584 -0.008 0.000 1.170 229 A CA 1.431 53.466 52.037 -0.003 0.000 0.636 229 A CB -0.893 18.106 19.000 -0.002 0.000 0.810 229 A HN 0.607 nan 8.150 nan 0.000 0.448 230 L N -0.946 120.272 121.223 -0.008 0.000 2.017 230 L HA -0.239 4.101 4.340 0.000 0.000 0.208 230 L C 2.620 179.482 176.870 -0.015 0.000 1.073 230 L CA 1.842 56.673 54.840 -0.013 0.000 0.745 230 L CB -0.381 41.672 42.059 -0.010 0.000 0.894 230 L HN 0.332 nan 8.230 nan 0.000 0.432 231 Q N 0.176 119.969 119.800 -0.010 0.000 2.133 231 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 231 Q C 2.199 178.191 176.000 -0.013 0.000 0.991 231 Q CA 1.833 57.629 55.803 -0.011 0.000 0.867 231 Q CB -0.647 28.087 28.738 -0.007 0.000 0.911 231 Q HN 0.718 nan 8.270 nan 0.000 0.417 232 A N -0.506 122.308 122.820 -0.011 0.000 2.272 232 A HA -0.083 4.237 4.320 0.000 0.000 0.213 232 A C 1.554 179.128 177.584 -0.016 0.000 1.183 232 A CA 0.962 52.993 52.037 -0.011 0.000 0.719 232 A CB -0.096 18.900 19.000 -0.008 0.000 0.771 232 A HN 0.268 nan 8.150 nan 0.000 0.484 233 L N -2.577 118.633 121.223 -0.021 0.000 2.902 233 L HA 0.358 4.698 4.340 0.000 0.000 0.254 233 L C 0.460 177.309 176.870 -0.034 0.000 1.115 233 L CA 0.086 54.908 54.840 -0.031 0.000 0.947 233 L CB -0.070 41.966 42.059 -0.040 0.000 1.369 233 L HN 0.328 nan 8.230 nan 0.000 0.538 234 L N 0.138 121.344 121.223 -0.029 0.000 2.483 234 L HA 0.165 4.505 4.340 0.000 0.000 0.275 234 L C 0.216 177.070 176.870 -0.027 0.000 1.220 234 L CA 0.225 55.048 54.840 -0.028 0.000 0.833 234 L CB 0.931 42.977 42.059 -0.021 0.000 1.102 234 L HN -0.147 nan 8.230 nan 0.000 0.490 235 V N 4.184 124.080 119.914 -0.029 0.000 2.530 235 V HA 0.162 4.282 4.120 0.000 0.000 0.282 235 V C -0.209 175.872 176.094 -0.022 0.000 1.048 235 V CA -0.519 61.764 62.300 -0.027 0.000 0.997 235 V CB 1.264 33.068 31.823 -0.032 0.000 0.987 235 V HN 0.896 nan 8.190 nan 0.000 0.477 236 D N 4.241 124.629 120.400 -0.020 0.000 2.383 236 D HA 0.294 4.934 4.640 0.000 0.000 0.252 236 D C 0.185 176.475 176.300 -0.016 0.000 1.166 236 D CA 0.397 54.388 54.000 -0.016 0.000 0.879 236 D CB 0.865 41.656 40.800 -0.015 0.000 1.164 236 D HN 0.836 nan 8.370 nan 0.000 0.462 237 Q N 0.000 119.791 119.800 -0.014 0.000 2.315 237 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 237 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 237 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481