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 1rmy_1_B DATA FIRST_RESID 4 DATA SEQUENCE SPLNPGTNVA RLAEQAPIHW VSVAQIENSL AGRPPMAVGF DIDDTVLFSS DATA SEQUENCE PGFWRGKKTF SPESEDYLKN PVFWEKMNNG WDEFSIPKEV ARQLIDMHVR DATA SEQUENCE RGDAIFFVTG RSPTKTETVS KTLADNFHIP ATNMNPVIFA GDKPGQNTKS DATA SEQUENCE QWLQDKNIRI FYGDSDNDIT AARDVGARGI RILRASNSTY KPLPQAGAFG DATA SEQUENCE EEVIVNSEY 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.602 174.600 0.004 0.000 1.055 4 S CA 0.000 58.203 58.200 0.005 0.000 1.107 4 S CB 0.000 63.203 63.200 0.005 0.000 0.593 5 P HA 0.307 nan 4.420 nan 0.000 0.266 5 P C 0.890 178.191 177.300 0.003 0.000 1.195 5 P CA -0.626 62.476 63.100 0.003 0.000 0.768 5 P CB 0.297 31.999 31.700 0.003 0.000 0.838 6 L N 2.014 123.238 121.223 0.002 0.000 2.042 6 L HA -0.097 4.236 4.340 -0.013 0.000 0.210 6 L C 0.335 177.206 176.870 0.001 0.000 1.076 6 L CA 1.859 56.700 54.840 0.002 0.000 0.749 6 L CB -0.360 41.700 42.059 0.001 0.000 0.893 6 L HN 0.389 nan 8.230 nan 0.000 0.432 7 N N -0.118 118.583 118.700 0.002 0.000 2.804 7 N HA 0.262 4.995 4.740 -0.013 0.000 0.251 7 N C -1.747 173.764 175.510 0.002 0.000 1.250 7 N CA -0.620 52.431 53.050 0.001 0.000 0.820 7 N CB 1.025 39.512 38.487 0.001 0.000 1.156 7 N HN 0.249 nan 8.380 nan 0.000 0.512 8 P HA 0.050 nan 4.420 nan 0.000 0.222 8 P C 0.784 178.086 177.300 0.003 0.000 1.153 8 P CA 0.737 63.839 63.100 0.003 0.000 0.798 8 P CB 0.594 32.296 31.700 0.003 0.000 0.796 9 G N -0.867 107.935 108.800 0.002 0.000 2.796 9 G HA2 -0.043 3.909 3.960 -0.013 0.000 0.226 9 G HA3 -0.043 3.909 3.960 -0.013 0.000 0.226 9 G C -0.500 174.402 174.900 0.003 0.000 1.381 9 G CA -0.091 45.011 45.100 0.002 0.000 0.867 9 G HN 0.627 nan 8.290 nan 0.000 0.552 10 T N -1.079 113.477 114.554 0.003 0.000 2.665 10 T HA 0.687 5.029 4.350 -0.013 0.000 0.303 10 T C -0.783 173.920 174.700 0.004 0.000 1.334 10 T CA 0.638 62.740 62.100 0.004 0.000 1.011 10 T CB 1.426 70.297 68.868 0.004 0.000 1.573 10 T HN 2.233 nan 8.240 nan 0.000 0.492 11 N N -0.877 117.826 118.700 0.005 0.000 2.927 11 N HA 0.419 5.151 4.740 -0.013 0.000 0.248 11 N C 0.038 175.551 175.510 0.006 0.000 1.443 11 N CA -0.567 52.486 53.050 0.005 0.000 0.870 11 N CB 1.133 39.623 38.487 0.005 0.000 1.444 11 N HN 0.316 nan 8.380 nan 0.000 0.519 12 V N -0.150 119.767 119.914 0.005 0.000 3.041 12 V HA 0.090 4.202 4.120 -0.013 0.000 0.260 12 V C 1.954 178.052 176.094 0.008 0.000 1.105 12 V CA 1.933 64.237 62.300 0.006 0.000 1.125 12 V CB -1.092 30.734 31.823 0.005 0.000 0.730 12 V HN 0.840 nan 8.190 nan 0.000 0.479 13 A N 0.376 123.201 122.820 0.008 0.000 1.873 13 A HA -0.217 4.095 4.320 -0.013 0.000 0.215 13 A C 2.244 179.835 177.584 0.012 0.000 1.186 13 A CA 1.921 53.964 52.037 0.010 0.000 0.616 13 A CB -0.589 18.416 19.000 0.008 0.000 0.823 13 A HN 0.512 nan 8.150 nan 0.000 0.442 14 R N -0.015 120.491 120.500 0.011 0.000 2.091 14 R HA -0.029 4.303 4.340 -0.013 0.000 0.238 14 R C 1.911 178.220 176.300 0.014 0.000 1.136 14 R CA 1.619 57.727 56.100 0.013 0.000 0.959 14 R CB -0.765 29.541 30.300 0.011 0.000 0.856 14 R HN 0.525 nan 8.270 nan 0.000 0.437 15 L N -0.661 120.568 121.223 0.011 0.000 2.083 15 L HA -0.070 4.262 4.340 -0.013 0.000 0.209 15 L C 2.134 179.012 176.870 0.013 0.000 1.083 15 L CA 1.374 56.220 54.840 0.010 0.000 0.752 15 L CB -0.396 41.667 42.059 0.007 0.000 0.899 15 L HN 0.303 nan 8.230 nan 0.000 0.433 16 A N -1.208 121.621 122.820 0.014 0.000 2.275 16 A HA 0.000 4.312 4.320 -0.013 0.000 0.212 16 A C 0.953 178.552 177.584 0.025 0.000 1.201 16 A CA -0.220 51.828 52.037 0.017 0.000 0.843 16 A CB -0.252 18.756 19.000 0.014 0.000 0.873 16 A HN 0.323 nan 8.150 nan 0.000 0.492 17 E N 1.123 121.339 120.200 0.027 0.000 2.384 17 E HA 0.126 4.469 4.350 -0.013 0.000 0.266 17 E C -0.690 175.939 176.600 0.050 0.000 1.012 17 E CA 0.072 56.492 56.400 0.033 0.000 0.901 17 E CB 0.301 30.018 29.700 0.028 0.000 0.967 17 E HN 0.289 nan 8.360 nan 0.000 0.435 18 Q N 1.734 121.570 119.800 0.060 0.000 2.340 18 Q HA 0.413 4.745 4.340 -0.013 0.000 0.268 18 Q C -0.855 175.196 176.000 0.085 0.000 1.031 18 Q CA -0.714 55.147 55.803 0.095 0.000 0.804 18 Q CB 2.041 30.846 28.738 0.111 0.000 1.286 18 Q HN 0.632 nan 8.270 nan 0.000 0.448 19 A N 4.163 127.044 122.820 0.102 0.000 2.462 19 A HA 0.390 4.702 4.320 -0.013 0.000 0.243 19 A C -1.811 175.800 177.584 0.046 0.000 1.076 19 A CA -0.869 51.203 52.037 0.058 0.000 0.773 19 A CB -0.296 18.731 19.000 0.044 0.000 1.010 19 A HN 0.424 nan 8.150 nan 0.000 0.493 20 P HA 0.249 nan 4.420 nan 0.000 0.260 20 P C -0.960 176.297 177.300 -0.072 0.000 1.651 20 P CA 0.196 63.288 63.100 -0.014 0.000 1.139 20 P CB -0.129 31.560 31.700 -0.019 0.000 1.756 21 I N 2.073 122.569 120.570 -0.123 0.000 2.441 21 I HA 0.198 4.361 4.170 -0.013 0.000 0.295 21 I C 0.771 176.733 176.117 -0.259 0.000 0.994 21 I CA -1.029 60.065 61.300 -0.344 0.000 1.144 21 I CB 1.205 38.695 38.000 -0.850 0.000 1.314 21 I HN 0.401 nan 8.210 nan 0.000 0.445 22 H N 5.848 124.739 119.070 -0.299 0.000 3.092 22 H HA 0.125 4.672 4.556 -0.016 0.000 0.263 22 H C -0.947 174.289 175.328 -0.152 0.000 1.611 22 H CA -0.508 55.449 56.048 -0.152 0.000 1.457 22 H CB 0.166 29.877 29.762 -0.085 0.000 1.731 22 H HN 0.468 nan 8.280 nan 0.000 0.532 23 W N 4.878 126.279 121.300 0.169 0.000 2.218 23 W HA 0.286 4.954 4.660 0.013 0.000 0.326 23 W C -0.200 176.335 176.519 0.025 0.000 1.276 23 W CA -0.470 56.910 57.345 0.058 0.000 1.210 23 W CB 0.913 30.406 29.460 0.055 0.000 1.143 23 W HN 0.251 nan 8.180 nan 0.000 0.563 24 V N 0.113 120.174 119.914 0.244 0.000 3.102 24 V HA 0.805 4.917 4.120 -0.013 0.000 0.312 24 V C -0.219 175.948 176.094 0.122 0.000 1.135 24 V CA -1.153 61.217 62.300 0.117 0.000 1.022 24 V CB 1.349 33.161 31.823 -0.017 0.000 1.056 24 V HN 0.530 nan 8.190 nan 0.000 0.436 25 S N 0.533 116.280 115.700 0.079 0.000 2.704 25 S HA 0.623 5.085 4.470 -0.013 0.000 0.305 25 S C 0.780 175.405 174.600 0.042 0.000 1.107 25 S CA -0.111 58.120 58.200 0.052 0.000 0.993 25 S CB 1.475 64.696 63.200 0.035 0.000 1.110 25 S HN 0.997 nan 8.310 nan 0.000 0.534 26 V N 1.292 121.221 119.914 0.025 0.000 2.407 26 V HA -0.157 3.956 4.120 -0.013 0.000 0.248 26 V C 2.950 179.051 176.094 0.010 0.000 1.055 26 V CA 2.403 64.712 62.300 0.014 0.000 1.049 26 V CB -1.721 30.098 31.823 -0.007 0.000 0.662 26 V HN 1.003 nan 8.190 nan 0.000 0.455 27 A N -0.769 122.058 122.820 0.012 0.000 1.902 27 A HA -0.292 4.020 4.320 -0.013 0.000 0.217 27 A C 2.188 179.783 177.584 0.018 0.000 1.181 27 A CA 1.967 54.010 52.037 0.010 0.000 0.623 27 A CB -0.461 18.547 19.000 0.013 0.000 0.818 27 A HN 0.624 nan 8.150 nan 0.000 0.443 28 Q N -0.570 119.248 119.800 0.030 0.000 2.119 28 Q HA -0.080 4.252 4.340 -0.013 0.000 0.201 28 Q C 2.006 178.027 176.000 0.036 0.000 0.972 28 Q CA 1.457 57.283 55.803 0.039 0.000 0.847 28 Q CB -0.312 28.458 28.738 0.054 0.000 0.903 28 Q HN 0.752 nan 8.270 nan 0.000 0.433 29 I N 0.606 121.198 120.570 0.038 0.000 2.179 29 I HA -0.290 3.872 4.170 -0.013 0.000 0.242 29 I C 2.463 178.596 176.117 0.026 0.000 1.088 29 I CA 1.315 62.642 61.300 0.047 0.000 1.357 29 I CB -0.265 37.791 38.000 0.092 0.000 1.051 29 I HN 0.280 nan 8.210 nan 0.000 0.409 30 E N 1.199 121.399 120.200 0.000 0.000 2.077 30 E HA -0.287 4.055 4.350 -0.013 0.000 0.193 30 E C 2.088 178.686 176.600 -0.004 0.000 0.989 30 E CA 1.392 57.776 56.400 -0.026 0.000 0.800 30 E CB -0.145 29.530 29.700 -0.040 0.000 0.746 30 E HN 0.400 nan 8.360 nan 0.000 0.452 31 N N 0.247 118.952 118.700 0.008 0.000 2.104 31 N HA -0.191 4.542 4.740 -0.013 0.000 0.190 31 N C 1.960 177.483 175.510 0.020 0.000 1.024 31 N CA 1.769 54.828 53.050 0.015 0.000 0.853 31 N CB -0.161 38.338 38.487 0.020 0.000 1.008 31 N HN 0.212 nan 8.380 nan 0.000 0.424 32 S N 0.274 115.990 115.700 0.026 0.000 2.442 32 S HA -0.053 4.409 4.470 -0.013 0.000 0.236 32 S C 1.846 176.462 174.600 0.027 0.000 1.007 32 S CA 0.622 58.840 58.200 0.030 0.000 0.965 32 S CB -0.317 62.904 63.200 0.034 0.000 0.773 32 S HN 0.385 nan 8.310 nan 0.000 0.504 33 L N 1.039 122.278 121.223 0.025 0.000 2.640 33 L HA 0.440 4.772 4.340 -0.013 0.000 0.230 33 L C 1.117 178.001 176.870 0.023 0.000 1.123 33 L CA -0.178 54.680 54.840 0.029 0.000 0.900 33 L CB -0.387 41.695 42.059 0.039 0.000 1.146 33 L HN 0.302 nan 8.230 nan 0.000 0.484 34 A N 0.503 123.333 122.820 0.017 0.000 2.548 34 A HA 0.360 4.672 4.320 -0.013 0.000 0.247 34 A C 1.496 179.091 177.584 0.017 0.000 1.067 34 A CA 0.910 52.956 52.037 0.015 0.000 0.757 34 A CB -0.298 18.710 19.000 0.014 0.000 0.996 34 A HN 0.623 nan 8.150 nan 0.000 0.504 35 G N 2.223 111.033 108.800 0.018 0.000 2.205 35 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.261 35 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.261 35 G C 0.418 175.331 174.900 0.022 0.000 0.980 35 G CA 0.337 45.448 45.100 0.018 0.000 0.632 35 G HN 0.900 nan 8.290 nan 0.000 0.533 36 R N 1.513 122.028 120.500 0.026 0.000 2.389 36 R HA 0.381 4.714 4.340 -0.013 0.000 0.295 36 R C -1.924 174.398 176.300 0.036 0.000 1.075 36 R CA -1.251 54.867 56.100 0.030 0.000 1.005 36 R CB 0.400 30.722 30.300 0.035 0.000 0.987 36 R HN 0.325 nan 8.270 nan 0.000 0.452 37 P HA 0.185 nan 4.420 nan 0.000 0.273 37 P C -2.460 174.870 177.300 0.050 0.000 1.250 37 P CA -1.436 61.687 63.100 0.037 0.000 0.793 37 P CB -0.515 31.204 31.700 0.031 0.000 1.011 38 P HA 0.009 nan 4.420 nan 0.000 0.263 38 P C -0.081 177.260 177.300 0.068 0.000 1.168 38 P CA 1.091 64.231 63.100 0.067 0.000 0.759 38 P CB -0.021 31.715 31.700 0.059 0.000 0.782 39 M N 0.815 120.465 119.600 0.083 0.000 2.664 39 M HA 0.801 5.273 4.480 -0.013 0.000 0.279 39 M C -1.402 174.956 176.300 0.097 0.000 1.275 39 M CA -1.400 53.945 55.300 0.075 0.000 0.829 39 M CB 2.096 34.730 32.600 0.057 0.000 1.727 39 M HN 0.173 nan 8.290 nan 0.000 0.459 40 A N 1.646 124.530 122.820 0.107 0.000 2.363 40 A HA 0.686 4.998 4.320 -0.013 0.000 0.270 40 A C -0.162 177.473 177.584 0.085 0.000 1.121 40 A CA -0.433 51.715 52.037 0.184 0.000 0.800 40 A CB 0.227 19.364 19.000 0.227 0.000 1.052 40 A HN 1.242 nan 8.150 nan 0.000 0.493 41 V N -0.171 119.794 119.914 0.085 0.000 3.102 41 V HA 1.022 5.135 4.120 -0.013 0.000 0.312 41 V C 0.098 176.209 176.094 0.028 0.000 1.135 41 V CA -0.115 62.133 62.300 -0.087 0.000 1.022 41 V CB 1.595 33.169 31.823 -0.415 0.000 1.056 41 V HN 1.499 nan 8.190 nan 0.000 0.436 42 G N 0.556 109.321 108.800 -0.059 0.000 2.612 42 G HA2 0.782 4.734 3.960 -0.013 0.000 0.298 42 G HA3 0.782 4.734 3.960 -0.013 0.000 0.298 42 G C -1.983 172.769 174.900 -0.247 0.000 1.336 42 G CA -0.681 44.507 45.100 0.147 0.000 0.953 42 G HN 0.639 nan 8.290 nan 0.000 0.482 43 F N 0.041 119.890 119.950 -0.168 0.000 2.556 43 F HA 0.360 4.878 4.527 -0.015 0.000 0.314 43 F C 0.157 175.862 175.800 -0.160 0.000 1.106 43 F CA -0.683 57.128 58.000 -0.314 0.000 0.911 43 F CB 2.590 41.439 39.000 -0.251 0.000 1.190 43 F HN 0.526 nan 8.300 nan 0.000 0.448 44 D N 1.711 121.990 120.400 -0.202 0.000 2.361 44 D HA 0.220 4.852 4.640 -0.013 0.000 0.239 44 D C 0.696 177.145 176.300 0.247 0.000 1.200 44 D CA 0.372 54.442 54.000 0.117 0.000 0.915 44 D CB 0.862 41.682 40.800 0.034 0.000 1.170 44 D HN 0.466 nan 8.370 nan 0.000 0.444 45 I N -0.035 120.674 120.570 0.231 0.000 2.726 45 I HA 0.029 4.191 4.170 -0.013 0.000 0.243 45 I C 0.298 176.532 176.117 0.195 0.000 1.082 45 I CA -0.008 61.416 61.300 0.206 0.000 1.447 45 I CB -0.074 38.008 38.000 0.137 0.000 1.250 45 I HN 0.313 nan 8.210 nan 0.000 0.453 46 D N 2.492 123.008 120.400 0.194 0.000 2.371 46 D HA 0.016 4.648 4.640 -0.013 0.000 0.256 46 D C -0.123 176.273 176.300 0.159 0.000 1.193 46 D CA 0.611 54.717 54.000 0.177 0.000 0.881 46 D CB 0.962 41.840 40.800 0.129 0.000 1.143 46 D HN 0.214 nan 8.370 nan 0.000 0.473 47 D N 1.167 121.667 120.400 0.168 0.000 3.046 47 D HA -0.156 4.476 4.640 -0.013 0.000 0.210 47 D C 0.917 177.328 176.300 0.185 0.000 1.124 47 D CA 1.319 55.435 54.000 0.194 0.000 0.986 47 D CB -0.785 40.120 40.800 0.175 0.000 1.118 47 D HN 0.403 nan 8.370 nan 0.000 0.416 48 T N -1.441 113.220 114.554 0.177 0.000 3.114 48 T HA 0.114 4.457 4.350 -0.013 0.000 0.240 48 T C 1.911 176.707 174.700 0.160 0.000 0.983 48 T CA 1.119 63.314 62.100 0.159 0.000 1.151 48 T CB 0.547 69.503 68.868 0.147 0.000 0.974 48 T HN 0.155 nan 8.240 nan 0.000 0.442 49 V N -1.201 118.814 119.914 0.169 0.000 3.570 49 V HA 0.533 4.646 4.120 -0.013 0.000 0.257 49 V C 0.177 176.455 176.094 0.306 0.000 1.272 49 V CA 0.027 62.409 62.300 0.137 0.000 1.079 49 V CB -0.140 31.619 31.823 -0.106 0.000 0.829 49 V HN 0.216 nan 8.190 nan 0.000 0.454 50 L N 0.787 122.173 121.223 0.271 0.000 2.362 50 L HA 0.517 4.849 4.340 -0.013 0.000 0.275 50 L C -0.916 176.138 176.870 0.307 0.000 0.998 50 L CA -0.723 54.291 54.840 0.291 0.000 0.820 50 L CB 2.238 44.445 42.059 0.246 0.000 1.270 50 L HN 0.205 nan 8.230 nan 0.000 0.415 51 F N 2.698 122.762 119.950 0.190 0.000 2.541 51 F HA 0.086 4.606 4.527 -0.012 0.000 0.347 51 F C 1.230 177.166 175.800 0.228 0.000 1.242 51 F CA -0.212 57.900 58.000 0.187 0.000 1.123 51 F CB 0.556 39.648 39.000 0.153 0.000 1.354 51 F HN 0.527 nan 8.300 nan 0.000 0.621 52 S N 0.547 116.247 115.700 0.001 0.000 2.557 52 S HA 0.003 4.465 4.470 -0.013 0.000 0.223 52 S C 1.862 176.580 174.600 0.197 0.000 0.969 52 S CA 0.209 58.529 58.200 0.199 0.000 0.927 52 S CB -0.029 63.428 63.200 0.427 0.000 0.806 52 S HN 0.515 nan 8.310 nan 0.000 0.489 53 S N 3.647 119.159 115.700 -0.315 0.000 2.392 53 S HA -0.057 4.405 4.470 -0.013 0.000 0.232 53 S C -0.752 173.916 174.600 0.112 0.000 1.041 53 S CA 1.797 59.887 58.200 -0.183 0.000 1.026 53 S CB -1.329 61.493 63.200 -0.630 0.000 0.845 53 S HN 0.496 nan 8.310 nan 0.000 0.465 54 P HA -0.111 nan 4.420 nan 0.000 0.215 54 P C 1.692 179.044 177.300 0.087 0.000 1.163 54 P CA 1.528 64.705 63.100 0.128 0.000 0.894 54 P CB -0.435 31.350 31.700 0.143 0.000 0.791 55 G N -1.934 106.964 108.800 0.163 0.000 2.408 55 G HA2 -0.223 3.729 3.960 -0.013 0.000 0.217 55 G HA3 -0.223 3.729 3.960 -0.013 0.000 0.217 55 G C 1.225 176.313 174.900 0.314 0.000 1.150 55 G CA 0.344 45.556 45.100 0.187 0.000 0.776 55 G HN 0.181 nan 8.290 nan 0.000 0.542 56 F N -0.728 119.436 119.950 0.356 0.000 2.206 56 F HA 0.116 4.636 4.527 -0.012 0.000 0.298 56 F C 2.385 178.236 175.800 0.086 0.000 1.090 56 F CA 0.651 58.867 58.000 0.360 0.000 1.323 56 F CB -0.196 38.994 39.000 0.317 0.000 1.028 56 F HN 0.245 nan 8.300 nan 0.000 0.492 57 W N 1.662 123.005 121.300 0.071 0.000 2.355 57 W HA -0.235 4.419 4.660 -0.009 0.000 0.309 57 W C 2.526 178.911 176.519 -0.223 0.000 1.206 57 W CA 1.629 58.914 57.345 -0.100 0.000 1.284 57 W CB -0.494 28.922 29.460 -0.072 0.000 1.145 57 W HN -0.019 nan 8.180 nan 0.000 0.502 58 R N 0.551 120.876 120.500 -0.291 0.000 2.091 58 R HA -0.129 4.203 4.340 -0.013 0.000 0.238 58 R C 2.541 178.596 176.300 -0.409 0.000 1.136 58 R CA 2.299 58.067 56.100 -0.554 0.000 0.959 58 R CB -1.082 28.704 30.300 -0.857 0.000 0.856 58 R HN 0.233 nan 8.270 nan 0.000 0.437 59 G N 0.883 109.648 108.800 -0.058 0.000 2.459 59 G HA2 -0.337 3.616 3.960 -0.013 0.000 0.217 59 G HA3 -0.337 3.616 3.960 -0.013 0.000 0.217 59 G C 1.341 175.887 174.900 -0.591 0.000 1.183 59 G CA 1.001 46.178 45.100 0.129 0.000 0.776 59 G HN 0.361 nan 8.290 nan 0.000 0.552 60 K N 0.535 120.154 120.400 -1.301 0.000 2.020 60 K HA -0.141 4.171 4.320 -0.013 0.000 0.212 60 K C 2.518 178.685 176.600 -0.722 0.000 1.050 60 K CA 1.662 57.146 56.287 -1.338 0.000 0.929 60 K CB -0.207 31.631 32.500 -1.104 0.000 0.714 60 K HN 0.221 nan 8.250 nan 0.000 0.443 61 K N -0.451 119.481 120.400 -0.781 0.000 2.103 61 K HA -0.105 4.207 4.320 -0.013 0.000 0.207 61 K C 2.108 178.413 176.600 -0.492 0.000 1.048 61 K CA 1.897 57.784 56.287 -0.667 0.000 0.930 61 K CB -0.079 31.922 32.500 -0.831 0.000 0.716 61 K HN 0.255 nan 8.250 nan 0.000 0.444 62 T N 0.155 114.391 114.554 -0.530 0.000 2.809 62 T HA -0.021 4.322 4.350 -0.013 0.000 0.260 62 T C 1.323 175.646 174.700 -0.628 0.000 1.039 62 T CA 1.096 62.819 62.100 -0.627 0.000 1.141 62 T CB -0.071 68.285 68.868 -0.854 0.000 0.869 62 T HN 0.073 nan 8.240 nan 0.000 0.437 63 F N 1.302 121.165 119.950 -0.145 0.000 2.678 63 F HA 0.306 4.825 4.527 -0.014 0.000 0.291 63 F C 1.124 176.883 175.800 -0.068 0.000 1.123 63 F CA -0.363 57.597 58.000 -0.067 0.000 1.395 63 F CB 0.487 39.488 39.000 0.002 0.000 1.121 63 F HN 0.061 nan 8.300 nan 0.000 0.592 64 S N -1.105 114.596 115.700 0.002 0.000 2.849 64 S HA 0.235 4.697 4.470 -0.013 0.000 0.141 64 S C -2.418 172.129 174.600 -0.088 0.000 1.109 64 S CA -0.847 57.357 58.200 0.006 0.000 1.106 64 S CB 0.465 63.734 63.200 0.115 0.000 1.637 64 S HN -0.174 nan 8.310 nan 0.000 0.457 65 P HA -0.090 nan 4.420 nan 0.000 0.217 65 P C 0.715 177.962 177.300 -0.088 0.000 1.148 65 P CA 1.476 64.473 63.100 -0.171 0.000 0.828 65 P CB 0.112 31.715 31.700 -0.162 0.000 0.783 66 E N -0.416 119.761 120.200 -0.038 0.000 2.476 66 E HA 0.132 4.474 4.350 -0.013 0.000 0.196 66 E C 0.898 177.515 176.600 0.028 0.000 1.029 66 E CA 0.100 56.500 56.400 -0.002 0.000 0.896 66 E CB 0.231 29.932 29.700 0.001 0.000 1.012 66 E HN 0.356 nan 8.360 nan 0.000 0.475 67 S N -0.995 114.732 115.700 0.044 0.000 2.727 67 S HA 0.347 4.810 4.470 -0.013 0.000 0.278 67 S C 0.059 174.747 174.600 0.146 0.000 1.186 67 S CA -0.720 57.529 58.200 0.081 0.000 0.836 67 S CB 1.249 64.490 63.200 0.069 0.000 1.186 67 S HN -0.188 nan 8.310 nan 0.000 0.499 68 E N 0.502 120.786 120.200 0.139 0.000 2.444 68 E HA 0.146 4.488 4.350 -0.013 0.000 0.191 68 E C -0.017 176.615 176.600 0.054 0.000 1.041 68 E CA 0.102 56.588 56.400 0.145 0.000 0.883 68 E CB -0.237 29.504 29.700 0.069 0.000 1.024 68 E HN 0.546 nan 8.360 nan 0.000 0.470 69 D N 0.427 120.889 120.400 0.103 0.000 2.218 69 D HA -0.182 4.450 4.640 -0.013 0.000 0.204 69 D C 1.821 178.138 176.300 0.029 0.000 0.976 69 D CA 0.722 54.757 54.000 0.058 0.000 0.853 69 D CB -0.409 40.435 40.800 0.073 0.000 0.939 69 D HN 0.509 nan 8.370 nan 0.000 0.481 70 Y N 0.251 120.488 120.300 -0.104 0.000 2.241 70 Y HA -0.123 4.418 4.550 -0.014 0.000 0.286 70 Y C 1.850 177.548 175.900 -0.337 0.000 1.166 70 Y CA 0.790 58.740 58.100 -0.248 0.000 1.203 70 Y CB -0.830 37.400 38.460 -0.383 0.000 0.977 70 Y HN -0.074 nan 8.280 nan 0.000 0.529 71 L N 0.436 121.171 121.223 -0.814 0.000 2.465 71 L HA -0.049 4.283 4.340 -0.013 0.000 0.224 71 L C 1.447 178.436 176.870 0.198 0.000 1.145 71 L CA 0.882 55.454 54.840 -0.447 0.000 0.834 71 L CB -0.272 41.559 42.059 -0.380 0.000 0.944 71 L HN 0.189 nan 8.230 nan 0.000 0.451 72 K N -0.683 119.779 120.400 0.102 0.000 2.387 72 K HA 0.171 4.483 4.320 -0.013 0.000 0.203 72 K C 0.068 176.770 176.600 0.171 0.000 1.030 72 K CA -0.048 56.360 56.287 0.202 0.000 1.099 72 K CB 0.127 32.691 32.500 0.106 0.000 0.863 72 K HN 0.025 nan 8.250 nan 0.000 0.529 73 N N 2.568 121.325 118.700 0.096 0.000 2.437 73 N HA 0.124 4.856 4.740 -0.013 0.000 0.243 73 N C -2.038 173.489 175.510 0.029 0.000 1.041 73 N CA -2.026 51.025 53.050 0.002 0.000 0.940 73 N CB 1.578 39.986 38.487 -0.132 0.000 1.133 73 N HN -0.181 nan 8.380 nan 0.000 0.506 74 P HA -0.150 nan 4.420 nan 0.000 0.217 74 P C 1.311 178.555 177.300 -0.094 0.000 1.148 74 P CA 0.811 63.949 63.100 0.063 0.000 0.828 74 P CB 0.450 32.157 31.700 0.011 0.000 0.783 75 V N -1.079 118.698 119.914 -0.228 0.000 2.427 75 V HA -0.207 3.905 4.120 -0.013 0.000 0.248 75 V C 2.184 177.919 176.094 -0.599 0.000 1.051 75 V CA 1.460 63.551 62.300 -0.349 0.000 1.048 75 V CB -1.337 30.297 31.823 -0.316 0.000 0.666 75 V HN 0.020 nan 8.190 nan 0.000 0.456 76 F N 0.316 119.672 119.950 -0.989 0.000 2.075 76 F HA -0.169 4.350 4.527 -0.014 0.000 0.297 76 F C 2.027 177.464 175.800 -0.604 0.000 1.113 76 F CA 1.398 58.842 58.000 -0.926 0.000 1.218 76 F CB -0.603 37.905 39.000 -0.820 0.000 0.984 76 F HN 0.169 nan 8.300 nan 0.000 0.472 77 W N 0.992 121.890 121.300 -0.669 0.000 2.363 77 W HA -0.136 4.515 4.660 -0.014 0.000 0.296 77 W C 2.419 178.584 176.519 -0.590 0.000 1.212 77 W CA 0.866 57.802 57.345 -0.682 0.000 1.260 77 W CB -0.347 28.923 29.460 -0.317 0.000 1.131 77 W HN -0.028 nan 8.180 nan 0.000 0.530 78 E N 0.665 120.702 120.200 -0.272 0.000 2.110 78 E HA -0.178 4.164 4.350 -0.013 0.000 0.193 78 E C 1.970 178.318 176.600 -0.420 0.000 0.988 78 E CA 1.167 57.398 56.400 -0.281 0.000 0.804 78 E CB -0.323 29.248 29.700 -0.215 0.000 0.745 78 E HN 0.236 nan 8.360 nan 0.000 0.458 79 K N 0.298 120.307 120.400 -0.651 0.000 2.062 79 K HA -0.042 4.270 4.320 -0.013 0.000 0.205 79 K C 2.091 178.073 176.600 -1.030 0.000 1.051 79 K CA 0.608 56.289 56.287 -1.011 0.000 0.941 79 K CB -0.469 31.004 32.500 -1.710 0.000 0.719 79 K HN 0.095 nan 8.250 nan 0.000 0.440 80 M N 1.886 120.902 119.600 -0.972 0.000 2.149 80 M HA -0.110 4.362 4.480 -0.013 0.000 0.261 80 M C 0.796 176.975 176.300 -0.201 0.000 1.064 80 M CA 1.615 56.568 55.300 -0.579 0.000 1.102 80 M CB -0.217 31.798 32.600 -0.975 0.000 1.369 80 M HN 0.021 nan 8.290 nan 0.000 0.408 81 N N -0.406 118.180 118.700 -0.189 0.000 2.280 81 N HA 0.118 4.850 4.740 -0.013 0.000 0.192 81 N C -0.065 175.402 175.510 -0.073 0.000 1.109 81 N CA 0.283 53.309 53.050 -0.041 0.000 0.855 81 N CB 0.060 38.489 38.487 -0.096 0.000 0.974 81 N HN 0.429 nan 8.380 nan 0.000 0.482 82 N N -0.572 118.048 118.700 -0.134 0.000 2.365 82 N HA 0.236 4.968 4.740 -0.013 0.000 0.257 82 N C 0.579 176.052 175.510 -0.063 0.000 1.287 82 N CA 0.180 53.168 53.050 -0.104 0.000 0.882 82 N CB 1.812 40.214 38.487 -0.141 0.000 1.250 82 N HN 0.255 nan 8.380 nan 0.000 0.507 83 G N -0.542 108.256 108.800 -0.003 0.000 3.465 83 G HA2 -0.131 3.821 3.960 -0.013 0.000 0.219 83 G HA3 -0.131 3.821 3.960 -0.013 0.000 0.219 83 G C 0.402 175.475 174.900 0.288 0.000 0.984 83 G CA -0.412 44.745 45.100 0.096 0.000 0.864 83 G HN 0.172 nan 8.290 nan 0.000 0.485 84 W N 2.549 123.896 121.300 0.078 0.000 2.595 84 W HA 0.250 4.902 4.660 -0.013 0.000 0.257 84 W C 1.308 177.956 176.519 0.215 0.000 1.267 84 W CA 0.705 58.165 57.345 0.192 0.000 1.300 84 W CB -0.168 29.360 29.460 0.114 0.000 1.120 84 W HN 0.204 nan 8.180 nan 0.000 0.618 85 D N 0.169 120.757 120.400 0.313 0.000 2.378 85 D HA -0.116 4.516 4.640 -0.013 0.000 0.222 85 D C 1.603 177.976 176.300 0.122 0.000 0.980 85 D CA 0.720 54.849 54.000 0.215 0.000 0.907 85 D CB -0.007 40.883 40.800 0.150 0.000 0.899 85 D HN 0.208 nan 8.370 nan 0.000 0.527 86 E N -0.131 120.104 120.200 0.058 0.000 2.267 86 E HA -0.133 4.209 4.350 -0.013 0.000 0.197 86 E C 1.218 177.666 176.600 -0.254 0.000 0.998 86 E CA 0.581 56.889 56.400 -0.154 0.000 0.830 86 E CB -0.152 29.368 29.700 -0.300 0.000 0.751 86 E HN 0.434 nan 8.360 nan 0.000 0.491 87 F N 0.296 120.300 119.950 0.089 0.000 2.695 87 F HA 0.137 4.656 4.527 -0.014 0.000 0.303 87 F C 0.900 176.774 175.800 0.123 0.000 1.091 87 F CA -0.110 57.938 58.000 0.080 0.000 1.300 87 F CB 0.414 39.443 39.000 0.049 0.000 1.071 87 F HN -0.330 nan 8.300 nan 0.000 0.578 88 S N 1.297 117.162 115.700 0.275 0.000 2.545 88 S HA 0.408 4.871 4.470 -0.013 0.000 0.275 88 S C 0.013 174.740 174.600 0.213 0.000 1.299 88 S CA -0.295 58.063 58.200 0.264 0.000 1.048 88 S CB 0.644 63.985 63.200 0.234 0.000 0.938 88 S HN 0.021 nan 8.310 nan 0.000 0.496 89 I N 4.964 125.707 120.570 0.289 0.000 2.312 89 I HA 0.285 4.447 4.170 -0.013 0.000 0.290 89 I C -2.321 173.912 176.117 0.193 0.000 1.008 89 I CA -2.451 58.971 61.300 0.204 0.000 1.226 89 I CB 1.231 39.358 38.000 0.211 0.000 1.371 89 I HN 0.311 nan 8.210 nan 0.000 0.468 90 P HA 0.053 nan 4.420 nan 0.000 0.266 90 P C -0.940 176.482 177.300 0.203 0.000 1.195 90 P CA -0.172 62.988 63.100 0.099 0.000 0.768 90 P CB 0.419 31.942 31.700 -0.294 0.000 0.838 91 K N 2.706 123.297 120.400 0.319 0.000 2.276 91 K HA 0.096 4.408 4.320 -0.013 0.000 0.283 91 K C 1.158 177.894 176.600 0.226 0.000 1.044 91 K CA -0.191 56.242 56.287 0.243 0.000 0.944 91 K CB 0.761 33.384 32.500 0.206 0.000 1.012 91 K HN 0.455 nan 8.250 nan 0.000 0.472 92 E N 1.213 121.517 120.200 0.173 0.000 2.085 92 E HA -0.207 4.135 4.350 -0.013 0.000 0.194 92 E C 1.756 178.400 176.600 0.072 0.000 0.994 92 E CA 1.086 57.572 56.400 0.143 0.000 0.801 92 E CB 0.057 29.863 29.700 0.176 0.000 0.743 92 E HN 0.437 nan 8.360 nan 0.000 0.453 93 V N 1.052 120.966 119.914 -0.001 0.000 2.392 93 V HA -0.270 3.842 4.120 -0.013 0.000 0.249 93 V C 2.119 178.197 176.094 -0.026 0.000 1.059 93 V CA 2.124 64.402 62.300 -0.038 0.000 1.051 93 V CB -0.318 31.463 31.823 -0.070 0.000 0.658 93 V HN 0.323 nan 8.190 nan 0.000 0.455 94 A N -0.050 122.767 122.820 -0.005 0.000 1.898 94 A HA -0.178 4.134 4.320 -0.013 0.000 0.216 94 A C 2.279 179.763 177.584 -0.166 0.000 1.181 94 A CA 1.670 53.612 52.037 -0.159 0.000 0.620 94 A CB -0.585 18.255 19.000 -0.267 0.000 0.819 94 A HN 0.587 nan 8.150 nan 0.000 0.442 95 R N -0.550 120.043 120.500 0.156 0.000 2.096 95 R HA -0.211 4.121 4.340 -0.013 0.000 0.240 95 R C 2.460 178.817 176.300 0.094 0.000 1.139 95 R CA 2.004 58.251 56.100 0.245 0.000 0.952 95 R CB -0.387 30.068 30.300 0.258 0.000 0.854 95 R HN 0.690 nan 8.270 nan 0.000 0.436 96 Q N 0.305 120.136 119.800 0.052 0.000 2.079 96 Q HA -0.071 4.261 4.340 -0.013 0.000 0.200 96 Q C 2.242 178.239 176.000 -0.004 0.000 0.974 96 Q CA 1.113 56.931 55.803 0.025 0.000 0.840 96 Q CB -0.016 28.729 28.738 0.011 0.000 0.898 96 Q HN 0.326 nan 8.270 nan 0.000 0.430 97 L N -0.017 121.187 121.223 -0.032 0.000 2.056 97 L HA -0.163 4.169 4.340 -0.013 0.000 0.207 97 L C 2.214 179.154 176.870 0.116 0.000 1.078 97 L CA 0.901 55.738 54.840 -0.005 0.000 0.749 97 L CB -0.253 41.752 42.059 -0.091 0.000 0.901 97 L HN 0.255 nan 8.230 nan 0.000 0.433 98 I N -0.274 120.278 120.570 -0.030 0.000 2.202 98 I HA -0.279 3.884 4.170 -0.013 0.000 0.242 98 I C 2.072 178.225 176.117 0.059 0.000 1.091 98 I CA 1.134 62.402 61.300 -0.054 0.000 1.368 98 I CB -0.322 37.480 38.000 -0.329 0.000 1.058 98 I HN 0.225 nan 8.210 nan 0.000 0.410 99 D N 0.507 120.941 120.400 0.056 0.000 2.123 99 D HA -0.240 4.392 4.640 -0.013 0.000 0.196 99 D C 2.071 178.393 176.300 0.036 0.000 0.992 99 D CA 1.255 55.296 54.000 0.068 0.000 0.833 99 D CB -0.290 40.552 40.800 0.070 0.000 0.954 99 D HN 0.223 nan 8.370 nan 0.000 0.455 100 M N 0.133 119.730 119.600 -0.005 0.000 2.132 100 M HA -0.165 4.307 4.480 -0.013 0.000 0.263 100 M C 1.726 177.947 176.300 -0.131 0.000 1.065 100 M CA 1.628 56.875 55.300 -0.088 0.000 1.122 100 M CB -0.407 32.097 32.600 -0.160 0.000 1.365 100 M HN 0.120 nan 8.290 nan 0.000 0.411 101 H N -0.518 118.599 119.070 0.079 0.000 2.423 101 H HA -0.022 4.525 4.556 -0.014 0.000 0.297 101 H C 2.280 177.648 175.328 0.067 0.000 1.075 101 H CA 1.561 57.665 56.048 0.094 0.000 1.342 101 H CB -0.327 29.529 29.762 0.156 0.000 1.395 101 H HN 0.284 nan 8.280 nan 0.000 0.530 102 V N 1.015 121.013 119.914 0.140 0.000 2.358 102 V HA -0.217 3.895 4.120 -0.013 0.000 0.246 102 V C 2.580 178.713 176.094 0.065 0.000 1.047 102 V CA 1.350 63.706 62.300 0.094 0.000 1.035 102 V CB -0.361 31.512 31.823 0.083 0.000 0.658 102 V HN 0.312 nan 8.190 nan 0.000 0.452 103 R N -0.031 120.496 120.500 0.044 0.000 2.103 103 R HA -0.166 4.166 4.340 -0.013 0.000 0.242 103 R C 2.458 178.776 176.300 0.029 0.000 1.142 103 R CA 1.666 57.782 56.100 0.026 0.000 0.960 103 R CB -0.328 29.975 30.300 0.005 0.000 0.858 103 R HN 0.478 nan 8.270 nan 0.000 0.439 104 R N -0.775 119.746 120.500 0.034 0.000 2.280 104 R HA -0.014 4.319 4.340 -0.013 0.000 0.207 104 R C 1.173 177.513 176.300 0.066 0.000 1.043 104 R CA 0.685 56.814 56.100 0.048 0.000 1.006 104 R CB 0.135 30.473 30.300 0.063 0.000 0.885 104 R HN 0.474 nan 8.270 nan 0.000 0.467 105 G N 1.613 110.455 108.800 0.071 0.000 2.143 105 G HA2 -0.227 3.725 3.960 -0.013 0.000 0.248 105 G HA3 -0.227 3.725 3.960 -0.013 0.000 0.248 105 G C -0.478 174.471 174.900 0.080 0.000 0.991 105 G CA 0.124 45.263 45.100 0.065 0.000 0.689 105 G HN 0.270 nan 8.290 nan 0.000 0.522 106 D N 0.589 121.060 120.400 0.119 0.000 2.362 106 D HA 0.530 5.162 4.640 -0.013 0.000 0.242 106 D C 0.866 177.212 176.300 0.076 0.000 1.132 106 D CA 0.801 54.877 54.000 0.127 0.000 0.907 106 D CB 1.138 42.068 40.800 0.216 0.000 1.195 106 D HN 0.669 nan 8.370 nan 0.000 0.429 107 A N 2.237 125.094 122.820 0.061 0.000 2.362 107 A HA 0.403 4.715 4.320 -0.013 0.000 0.276 107 A C 0.165 177.708 177.584 -0.069 0.000 1.153 107 A CA -0.314 51.711 52.037 -0.021 0.000 0.813 107 A CB -0.032 19.004 19.000 0.060 0.000 1.081 107 A HN 0.514 nan 8.150 nan 0.000 0.507 108 I N 2.549 122.984 120.570 -0.226 0.000 2.362 108 I HA 0.408 4.570 4.170 -0.013 0.000 0.289 108 I C -0.996 174.847 176.117 -0.457 0.000 0.994 108 I CA -0.099 61.074 61.300 -0.212 0.000 1.158 108 I CB 1.181 39.090 38.000 -0.151 0.000 1.315 108 I HN 0.561 nan 8.210 nan 0.000 0.451 109 F N 5.361 125.201 119.950 -0.183 0.000 2.522 109 F HA 0.561 5.079 4.527 -0.014 0.000 0.324 109 F C -0.478 175.132 175.800 -0.317 0.000 1.077 109 F CA -0.599 57.320 58.000 -0.135 0.000 0.944 109 F CB 1.637 40.624 39.000 -0.022 0.000 1.175 109 F HN 0.141 nan 8.300 nan 0.000 0.468 110 F N 1.861 121.967 119.950 0.260 0.000 2.467 110 F HA 0.644 5.162 4.527 -0.014 0.000 0.336 110 F C -0.600 175.256 175.800 0.093 0.000 1.123 110 F CA -1.070 57.035 58.000 0.175 0.000 0.964 110 F CB 1.727 40.744 39.000 0.028 0.000 1.136 110 F HN -0.027 nan 8.300 nan 0.000 0.447 111 V N 2.520 122.627 119.914 0.322 0.000 2.409 111 V HA 0.483 4.595 4.120 -0.013 0.000 0.290 111 V C -0.251 175.937 176.094 0.157 0.000 1.017 111 V CA -0.504 61.875 62.300 0.131 0.000 0.841 111 V CB 1.639 33.522 31.823 0.100 0.000 1.003 111 V HN 0.809 nan 8.190 nan 0.000 0.426 112 T N 2.795 117.326 114.554 -0.039 0.000 2.885 112 T HA 0.566 4.908 4.350 -0.013 0.000 0.285 112 T C 1.156 175.848 174.700 -0.013 0.000 1.019 112 T CA 0.362 62.456 62.100 -0.010 0.000 1.010 112 T CB 1.811 70.601 68.868 -0.130 0.000 1.022 112 T HN 0.771 nan 8.240 nan 0.000 0.466 113 G N 2.600 111.441 108.800 0.069 0.000 2.744 113 G HA2 0.061 4.013 3.960 -0.013 0.000 0.211 113 G HA3 0.061 4.013 3.960 -0.013 0.000 0.211 113 G C 0.692 175.596 174.900 0.007 0.000 1.143 113 G CA -0.134 45.004 45.100 0.063 0.000 0.788 113 G HN 0.684 nan 8.290 nan 0.000 0.534 114 R N 0.833 121.343 120.500 0.016 0.000 2.697 114 R HA 0.157 4.490 4.340 -0.013 0.000 0.265 114 R C 0.094 176.115 176.300 -0.465 0.000 1.009 114 R CA 0.040 55.993 56.100 -0.245 0.000 1.099 114 R CB 0.343 30.731 30.300 0.147 0.000 0.965 114 R HN 0.097 nan 8.270 nan 0.000 0.428 115 S N 3.486 118.401 115.700 -1.308 0.000 2.580 115 S HA 0.182 4.644 4.470 -0.013 0.000 0.274 115 S C -1.990 172.293 174.600 -0.528 0.000 1.329 115 S CA -1.080 56.583 58.200 -0.896 0.000 1.036 115 S CB 0.883 63.279 63.200 -1.340 0.000 0.919 115 S HN 0.435 nan 8.310 nan 0.000 0.515 116 P HA 0.203 nan 4.420 nan 0.000 0.271 116 P C -0.366 176.700 177.300 -0.389 0.000 1.218 116 P CA -0.246 62.623 63.100 -0.385 0.000 0.780 116 P CB 0.466 32.061 31.700 -0.176 0.000 0.901 117 T N -1.207 113.063 114.554 -0.472 0.000 2.858 117 T HA 0.389 4.731 4.350 -0.013 0.000 0.285 117 T C 1.098 175.647 174.700 -0.252 0.000 1.052 117 T CA -0.871 61.044 62.100 -0.310 0.000 1.009 117 T CB 1.487 70.172 68.868 -0.305 0.000 1.241 117 T HN 0.167 nan 8.240 nan 0.000 0.542 118 K N 0.525 120.819 120.400 -0.178 0.000 2.097 118 K HA 0.074 4.386 4.320 -0.013 0.000 0.205 118 K C 0.913 177.432 176.600 -0.135 0.000 1.050 118 K CA 1.315 57.523 56.287 -0.133 0.000 0.938 118 K CB -0.181 32.259 32.500 -0.099 0.000 0.718 118 K HN 0.858 nan 8.250 nan 0.000 0.442 119 T N -0.339 114.121 114.554 -0.156 0.000 2.883 119 T HA 0.474 4.816 4.350 -0.013 0.000 0.296 119 T C -1.437 173.152 174.700 -0.184 0.000 1.117 119 T CA -1.166 60.852 62.100 -0.136 0.000 1.006 119 T CB 2.351 71.162 68.868 -0.095 0.000 1.191 119 T HN 0.101 nan 8.240 nan 0.000 0.508 120 E N -0.980 119.135 120.200 -0.142 0.000 2.352 120 E HA 0.522 4.864 4.350 -0.013 0.000 0.280 120 E C -0.045 176.540 176.600 -0.025 0.000 0.930 120 E CA -0.887 55.440 56.400 -0.122 0.000 0.765 120 E CB 1.215 30.776 29.700 -0.231 0.000 1.219 120 E HN 0.697 nan 8.360 nan 0.000 0.434 121 T N -1.168 113.385 114.554 -0.001 0.000 3.085 121 T HA 0.162 4.505 4.350 -0.013 0.000 0.264 121 T C 1.126 175.846 174.700 0.032 0.000 1.019 121 T CA 0.302 62.407 62.100 0.009 0.000 0.910 121 T CB -0.110 68.754 68.868 -0.006 0.000 1.059 121 T HN 0.228 nan 8.240 nan 0.000 0.542 122 V N 1.763 121.729 119.914 0.087 0.000 2.358 122 V HA -0.142 3.970 4.120 -0.013 0.000 0.246 122 V C 2.886 178.973 176.094 -0.011 0.000 1.047 122 V CA 1.992 64.337 62.300 0.076 0.000 1.035 122 V CB -0.952 30.980 31.823 0.183 0.000 0.658 122 V HN 0.519 nan 8.190 nan 0.000 0.452 123 S N -0.233 115.480 115.700 0.021 0.000 2.359 123 S HA -0.292 4.170 4.470 -0.013 0.000 0.224 123 S C 2.019 176.594 174.600 -0.043 0.000 1.035 123 S CA 2.055 60.236 58.200 -0.031 0.000 1.018 123 S CB -0.346 62.873 63.200 0.033 0.000 0.876 123 S HN 0.619 nan 8.310 nan 0.000 0.448 124 K N 0.710 121.100 120.400 -0.017 0.000 2.026 124 K HA -0.122 4.190 4.320 -0.013 0.000 0.208 124 K C 2.122 178.695 176.600 -0.045 0.000 1.048 124 K CA 1.658 57.931 56.287 -0.022 0.000 0.929 124 K CB -0.399 32.093 32.500 -0.013 0.000 0.713 124 K HN 0.257 nan 8.250 nan 0.000 0.439 125 T N 1.848 116.372 114.554 -0.050 0.000 2.720 125 T HA -0.137 4.205 4.350 -0.013 0.000 0.268 125 T C 1.758 176.395 174.700 -0.106 0.000 1.037 125 T CA 1.459 63.517 62.100 -0.071 0.000 1.144 125 T CB -0.110 68.732 68.868 -0.043 0.000 0.864 125 T HN 0.167 nan 8.240 nan 0.000 0.444 126 L N 0.502 121.656 121.223 -0.114 0.000 2.027 126 L HA -0.025 4.307 4.340 -0.013 0.000 0.206 126 L C 3.076 179.949 176.870 0.006 0.000 1.074 126 L CA 1.216 56.004 54.840 -0.088 0.000 0.745 126 L CB -0.701 41.065 42.059 -0.489 0.000 0.898 126 L HN 0.221 nan 8.230 nan 0.000 0.433 127 A N -0.048 122.753 122.820 -0.031 0.000 1.902 127 A HA -0.232 4.080 4.320 -0.013 0.000 0.217 127 A C 1.909 179.482 177.584 -0.018 0.000 1.181 127 A CA 2.072 54.120 52.037 0.019 0.000 0.623 127 A CB -0.523 18.488 19.000 0.019 0.000 0.818 127 A HN 0.357 nan 8.150 nan 0.000 0.443 128 D N -0.094 120.269 120.400 -0.061 0.000 2.097 128 D HA -0.104 4.529 4.640 -0.013 0.000 0.197 128 D C 1.778 177.939 176.300 -0.232 0.000 0.984 128 D CA 1.066 55.014 54.000 -0.088 0.000 0.826 128 D CB -0.386 40.369 40.800 -0.075 0.000 0.973 128 D HN 0.396 nan 8.370 nan 0.000 0.460 129 N N -0.296 118.203 118.700 -0.336 0.000 2.216 129 N HA -0.067 4.665 4.740 -0.013 0.000 0.183 129 N C 1.175 176.113 175.510 -0.953 0.000 1.017 129 N CA 0.547 53.233 53.050 -0.608 0.000 0.861 129 N CB -0.054 38.026 38.487 -0.678 0.000 0.986 129 N HN 0.164 nan 8.380 nan 0.000 0.428 130 F N 0.132 119.820 119.950 -0.436 0.000 2.765 130 F HA 0.151 4.669 4.527 -0.015 0.000 0.302 130 F C 0.161 175.746 175.800 -0.358 0.000 1.111 130 F CA -0.111 57.650 58.000 -0.399 0.000 1.359 130 F CB -0.653 38.240 39.000 -0.180 0.000 1.097 130 F HN 0.080 nan 8.300 nan 0.000 0.577 131 H N -0.898 118.231 119.070 0.099 0.000 2.756 131 H HA -0.167 4.381 4.556 -0.014 0.000 0.315 131 H C -0.181 175.197 175.328 0.082 0.000 1.210 131 H CA 0.043 56.131 56.048 0.066 0.000 1.150 131 H CB -2.383 27.408 29.762 0.048 0.000 1.463 131 H HN 0.216 nan 8.280 nan 0.000 0.427 132 I N 1.471 122.123 120.570 0.135 0.000 2.352 132 I HA 0.225 4.387 4.170 -0.013 0.000 0.290 132 I C -1.642 174.526 176.117 0.086 0.000 1.036 132 I CA -1.891 59.478 61.300 0.115 0.000 1.336 132 I CB 0.772 38.843 38.000 0.119 0.000 1.407 132 I HN -0.024 nan 8.210 nan 0.000 0.497 133 P HA 0.085 nan 4.420 nan 0.000 0.270 133 P C 0.587 177.909 177.300 0.036 0.000 1.223 133 P CA -0.192 62.939 63.100 0.052 0.000 0.785 133 P CB 0.840 32.567 31.700 0.046 0.000 0.923 134 A N 1.496 124.333 122.820 0.029 0.000 1.903 134 A HA -0.250 4.062 4.320 -0.013 0.000 0.219 134 A C 2.286 179.875 177.584 0.007 0.000 1.191 134 A CA 2.720 54.768 52.037 0.018 0.000 0.638 134 A CB -1.931 17.079 19.000 0.017 0.000 0.823 134 A HN 0.585 nan 8.150 nan 0.000 0.451 135 T N -0.486 114.074 114.554 0.010 0.000 2.867 135 T HA -0.101 4.242 4.350 -0.013 0.000 0.268 135 T C 1.683 176.373 174.700 -0.016 0.000 1.057 135 T CA 1.581 63.682 62.100 0.002 0.000 1.136 135 T CB -0.569 68.307 68.868 0.012 0.000 0.874 135 T HN 0.622 nan 8.240 nan 0.000 0.466 136 N N 0.230 118.924 118.700 -0.010 0.000 2.416 136 N HA 0.054 4.787 4.740 -0.013 0.000 0.177 136 N C 0.641 176.100 175.510 -0.085 0.000 1.036 136 N CA 0.214 53.245 53.050 -0.031 0.000 0.901 136 N CB -0.078 38.416 38.487 0.011 0.000 0.976 136 N HN 0.384 nan 8.380 nan 0.000 0.444 137 M N 1.588 121.159 119.600 -0.049 0.000 2.250 137 M HA 0.169 4.641 4.480 -0.013 0.000 0.344 137 M C -0.791 175.437 176.300 -0.119 0.000 1.150 137 M CA 0.042 55.320 55.300 -0.036 0.000 1.147 137 M CB 0.549 33.166 32.600 0.027 0.000 1.498 137 M HN -0.061 nan 8.290 nan 0.000 0.461 138 N N 3.629 122.246 118.700 -0.137 0.000 2.242 138 N HA 0.513 5.246 4.740 -0.013 0.000 0.292 138 N C -2.852 172.671 175.510 0.021 0.000 1.125 138 N CA -1.217 51.736 53.050 -0.162 0.000 0.783 138 N CB 1.833 39.968 38.487 -0.586 0.000 1.558 138 N HN 0.399 nan 8.380 nan 0.000 0.472 139 P HA 0.041 nan 4.420 nan 0.000 0.268 139 P C -0.071 177.299 177.300 0.116 0.000 1.204 139 P CA -0.185 62.969 63.100 0.090 0.000 0.768 139 P CB 0.593 32.343 31.700 0.083 0.000 0.842 140 V N 4.714 124.690 119.914 0.103 0.000 2.720 140 V HA -0.099 4.013 4.120 -0.013 0.000 0.307 140 V C 0.895 176.940 176.094 -0.082 0.000 1.071 140 V CA 0.722 63.020 62.300 -0.003 0.000 1.199 140 V CB -0.393 31.308 31.823 -0.202 0.000 0.900 140 V HN 0.365 nan 8.190 nan 0.000 0.494 141 I N 5.747 126.187 120.570 -0.217 0.000 2.297 141 I HA 0.274 4.436 4.170 -0.013 0.000 0.291 141 I C -0.354 175.482 176.117 -0.468 0.000 1.033 141 I CA 0.034 61.080 61.300 -0.423 0.000 1.253 141 I CB 0.410 37.985 38.000 -0.708 0.000 1.396 141 I HN 0.443 nan 8.210 nan 0.000 0.476 142 F N 5.505 125.290 119.950 -0.275 0.000 2.515 142 F HA 0.273 4.792 4.527 -0.012 0.000 0.353 142 F C 1.357 177.041 175.800 -0.193 0.000 1.213 142 F CA -0.223 57.656 58.000 -0.201 0.000 1.194 142 F CB 0.875 39.764 39.000 -0.183 0.000 1.488 142 F HN 0.584 nan 8.300 nan 0.000 0.619 143 A N 2.713 125.486 122.820 -0.079 0.000 2.119 143 A HA 0.436 4.748 4.320 -0.013 0.000 0.216 143 A C 1.563 179.198 177.584 0.086 0.000 1.152 143 A CA 0.724 52.797 52.037 0.061 0.000 0.708 143 A CB -0.913 18.147 19.000 0.100 0.000 0.805 143 A HN 0.972 nan 8.150 nan 0.000 0.460 144 G N -0.896 107.906 108.800 0.003 0.000 2.782 144 G HA2 -0.054 3.898 3.960 -0.013 0.000 0.228 144 G HA3 -0.054 3.898 3.960 -0.013 0.000 0.228 144 G C -0.627 174.278 174.900 0.008 0.000 1.372 144 G CA 0.061 45.135 45.100 -0.044 0.000 0.862 144 G HN 0.963 nan 8.290 nan 0.000 0.547 145 D N -0.485 119.921 120.400 0.010 0.000 2.788 145 D HA 0.632 5.264 4.640 -0.013 0.000 0.247 145 D C -0.504 175.824 176.300 0.047 0.000 1.236 145 D CA -0.703 53.327 54.000 0.050 0.000 0.898 145 D CB 0.840 41.688 40.800 0.081 0.000 1.401 145 D HN 0.514 nan 8.370 nan 0.000 0.549 146 K N 4.423 124.851 120.400 0.047 0.000 2.690 146 K HA 0.339 4.652 4.320 -0.013 0.000 0.243 146 K C -2.628 173.995 176.600 0.039 0.000 0.982 146 K CA -1.791 54.519 56.287 0.038 0.000 0.955 146 K CB 1.896 34.413 32.500 0.027 0.000 1.185 146 K HN 0.298 nan 8.250 nan 0.000 0.467 147 P HA -0.113 nan 4.420 nan 0.000 0.263 147 P C 0.890 178.209 177.300 0.031 0.000 1.168 147 P CA 1.314 64.440 63.100 0.043 0.000 0.759 147 P CB 0.547 32.273 31.700 0.043 0.000 0.782 148 G N 1.291 110.108 108.800 0.029 0.000 2.217 148 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.246 148 G HA3 -0.249 3.703 3.960 -0.013 0.000 0.246 148 G C 0.062 174.968 174.900 0.010 0.000 0.990 148 G CA 0.192 45.303 45.100 0.019 0.000 0.627 148 G HN 0.706 nan 8.290 nan 0.000 0.522 149 Q N -0.111 119.697 119.800 0.012 0.000 2.347 149 Q HA 0.520 4.852 4.340 -0.013 0.000 0.271 149 Q C -0.782 175.223 176.000 0.008 0.000 1.064 149 Q CA -0.782 55.022 55.803 0.002 0.000 0.800 149 Q CB 1.018 29.754 28.738 -0.003 0.000 1.304 149 Q HN 0.299 nan 8.270 nan 0.000 0.438 150 N N 1.511 120.206 118.700 -0.008 0.000 2.521 150 N HA 0.058 4.790 4.740 -0.013 0.000 0.236 150 N C 0.818 176.325 175.510 -0.005 0.000 1.067 150 N CA 0.068 53.115 53.050 -0.006 0.000 0.939 150 N CB 0.742 39.209 38.487 -0.033 0.000 1.201 150 N HN 0.705 nan 8.380 nan 0.000 0.511 151 T N 0.632 115.205 114.554 0.031 0.000 3.007 151 T HA -0.067 4.275 4.350 -0.013 0.000 0.270 151 T C 1.270 176.044 174.700 0.125 0.000 1.107 151 T CA 0.866 63.007 62.100 0.067 0.000 1.118 151 T CB -0.003 68.929 68.868 0.106 0.000 0.889 151 T HN 0.441 nan 8.240 nan 0.000 0.506 152 K N 1.126 121.561 120.400 0.059 0.000 2.186 152 K HA 0.095 4.408 4.320 -0.013 0.000 0.202 152 K C 2.728 179.286 176.600 -0.071 0.000 1.052 152 K CA 0.944 57.244 56.287 0.022 0.000 0.965 152 K CB -0.118 32.316 32.500 -0.110 0.000 0.746 152 K HN 0.293 nan 8.250 nan 0.000 0.457 153 S N 1.794 117.426 115.700 -0.113 0.000 2.365 153 S HA -0.255 4.207 4.470 -0.013 0.000 0.225 153 S C 2.024 176.525 174.600 -0.166 0.000 1.039 153 S CA 1.659 59.764 58.200 -0.158 0.000 1.033 153 S CB -0.276 62.843 63.200 -0.135 0.000 0.887 153 S HN 0.264 nan 8.310 nan 0.000 0.447 154 Q N 0.126 119.812 119.800 -0.190 0.000 2.170 154 Q HA -0.057 4.275 4.340 -0.013 0.000 0.203 154 Q C 1.645 177.454 176.000 -0.318 0.000 0.976 154 Q CA 1.561 57.193 55.803 -0.286 0.000 0.858 154 Q CB -0.431 28.078 28.738 -0.383 0.000 0.907 154 Q HN 0.716 nan 8.270 nan 0.000 0.433 155 W N -0.164 121.030 121.300 -0.178 0.000 2.381 155 W HA -0.075 4.577 4.660 -0.013 0.000 0.301 155 W C 1.808 178.158 176.519 -0.281 0.000 1.205 155 W CA 0.630 57.852 57.345 -0.203 0.000 1.285 155 W CB -0.165 29.187 29.460 -0.179 0.000 1.133 155 W HN 0.124 nan 8.180 nan 0.000 0.521 156 L N 0.047 121.206 121.223 -0.105 0.000 2.042 156 L HA -0.282 4.050 4.340 -0.013 0.000 0.210 156 L C 2.568 179.324 176.870 -0.189 0.000 1.076 156 L CA 1.631 56.334 54.840 -0.228 0.000 0.749 156 L CB -1.205 40.656 42.059 -0.330 0.000 0.893 156 L HN 0.163 nan 8.230 nan 0.000 0.432 157 Q N 0.316 120.014 119.800 -0.169 0.000 2.050 157 Q HA -0.239 4.093 4.340 -0.013 0.000 0.202 157 Q C 1.750 177.663 176.000 -0.146 0.000 0.980 157 Q CA 2.010 57.721 55.803 -0.152 0.000 0.840 157 Q CB 0.078 28.725 28.738 -0.153 0.000 0.898 157 Q HN 0.416 nan 8.270 nan 0.000 0.424 158 D N 0.208 120.515 120.400 -0.156 0.000 2.144 158 D HA -0.129 4.503 4.640 -0.013 0.000 0.199 158 D C 1.261 177.490 176.300 -0.118 0.000 0.984 158 D CA 1.056 54.977 54.000 -0.132 0.000 0.834 158 D CB 0.049 40.754 40.800 -0.158 0.000 0.955 158 D HN 0.137 nan 8.370 nan 0.000 0.465 159 K N 0.511 120.795 120.400 -0.195 0.000 2.404 159 K HA 0.036 4.348 4.320 -0.013 0.000 0.194 159 K C 0.272 176.712 176.600 -0.267 0.000 1.023 159 K CA -0.274 55.794 56.287 -0.365 0.000 1.094 159 K CB -0.272 31.663 32.500 -0.941 0.000 0.841 159 K HN -0.042 nan 8.250 nan 0.000 0.523 160 N N 1.418 120.017 118.700 -0.168 0.000 2.716 160 N HA -0.211 4.521 4.740 -0.013 0.000 0.250 160 N C -0.847 174.598 175.510 -0.109 0.000 1.033 160 N CA 0.257 53.241 53.050 -0.111 0.000 0.727 160 N CB -1.639 36.813 38.487 -0.058 0.000 0.950 160 N HN 0.289 nan 8.380 nan 0.000 0.541 161 I N 0.662 121.137 120.570 -0.159 0.000 2.533 161 I HA 0.012 4.175 4.170 -0.013 0.000 0.284 161 I C 1.613 177.673 176.117 -0.095 0.000 1.109 161 I CA -0.285 60.943 61.300 -0.119 0.000 1.412 161 I CB 0.717 38.627 38.000 -0.151 0.000 1.396 161 I HN 0.089 nan 8.210 nan 0.000 0.543 162 R N 5.888 126.344 120.500 -0.074 0.000 2.254 162 R HA 0.420 4.752 4.340 -0.013 0.000 0.193 162 R C -0.066 176.169 176.300 -0.109 0.000 0.929 162 R CA 0.418 56.473 56.100 -0.075 0.000 1.038 162 R CB 0.047 30.321 30.300 -0.043 0.000 1.009 162 R HN 0.496 nan 8.270 nan 0.000 0.512 163 I N 0.230 120.706 120.570 -0.157 0.000 2.582 163 I HA 0.314 4.476 4.170 -0.013 0.000 0.292 163 I C -1.360 174.560 176.117 -0.328 0.000 1.066 163 I CA -1.031 60.089 61.300 -0.300 0.000 1.053 163 I CB 2.557 40.316 38.000 -0.402 0.000 1.241 163 I HN -0.238 nan 8.210 nan 0.000 0.421 164 F N 6.431 126.045 119.950 -0.560 0.000 2.536 164 F HA 0.539 5.060 4.527 -0.011 0.000 0.322 164 F C -1.327 174.140 175.800 -0.554 0.000 1.144 164 F CA -0.782 56.931 58.000 -0.478 0.000 0.924 164 F CB 1.093 39.936 39.000 -0.261 0.000 1.181 164 F HN 0.194 nan 8.300 nan 0.000 0.438 165 Y N 3.638 123.391 120.300 -0.911 0.000 2.323 165 Y HA 0.706 5.247 4.550 -0.015 0.000 0.331 165 Y C 0.705 176.181 175.900 -0.707 0.000 1.092 165 Y CA -0.465 57.231 58.100 -0.673 0.000 1.150 165 Y CB 1.703 39.776 38.460 -0.644 0.000 1.200 165 Y HN 0.772 nan 8.280 nan 0.000 0.472 166 G N 1.085 109.775 108.800 -0.183 0.000 2.576 166 G HA2 0.221 4.173 3.960 -0.013 0.000 0.290 166 G HA3 0.221 4.173 3.960 -0.013 0.000 0.290 166 G C -0.778 174.142 174.900 0.034 0.000 1.442 166 G CA -0.690 44.353 45.100 -0.096 0.000 0.792 166 G HN 0.528 nan 8.290 nan 0.000 0.491 167 D N -1.102 119.342 120.400 0.074 0.000 2.366 167 D HA 0.102 4.735 4.640 -0.013 0.000 0.205 167 D C 0.791 177.140 176.300 0.082 0.000 1.022 167 D CA 0.330 54.381 54.000 0.085 0.000 0.868 167 D CB 0.431 41.290 40.800 0.099 0.000 0.953 167 D HN 0.203 nan 8.370 nan 0.000 0.514 168 S N 0.741 116.504 115.700 0.105 0.000 2.651 168 S HA 0.167 4.629 4.470 -0.013 0.000 0.291 168 S C 0.419 175.104 174.600 0.142 0.000 1.141 168 S CA -0.680 57.582 58.200 0.104 0.000 1.027 168 S CB 2.105 65.383 63.200 0.130 0.000 1.043 168 S HN -0.074 nan 8.310 nan 0.000 0.530 169 D N 1.650 122.153 120.400 0.172 0.000 2.123 169 D HA -0.125 4.507 4.640 -0.013 0.000 0.196 169 D C 1.354 177.725 176.300 0.119 0.000 0.992 169 D CA 1.397 55.576 54.000 0.298 0.000 0.833 169 D CB -0.338 40.695 40.800 0.389 0.000 0.954 169 D HN 0.543 nan 8.370 nan 0.000 0.455 170 N N 0.287 119.048 118.700 0.101 0.000 2.381 170 N HA -0.114 4.619 4.740 -0.013 0.000 0.182 170 N C 0.928 176.474 175.510 0.060 0.000 1.025 170 N CA 0.440 53.518 53.050 0.047 0.000 0.888 170 N CB 0.216 38.750 38.487 0.078 0.000 0.965 170 N HN 0.171 nan 8.380 nan 0.000 0.438 171 D N 1.082 121.569 120.400 0.146 0.000 2.117 171 D HA -0.091 4.542 4.640 -0.013 0.000 0.198 171 D C 1.984 178.401 176.300 0.195 0.000 0.982 171 D CA 0.721 54.897 54.000 0.293 0.000 0.828 171 D CB -0.001 40.977 40.800 0.298 0.000 0.967 171 D HN 0.215 nan 8.370 nan 0.000 0.464 172 I N 1.444 122.042 120.570 0.048 0.000 2.286 172 I HA -0.168 3.994 4.170 -0.013 0.000 0.245 172 I C 2.628 178.604 176.117 -0.235 0.000 1.104 172 I CA 1.238 62.497 61.300 -0.067 0.000 1.397 172 I CB -1.641 36.326 38.000 -0.056 0.000 1.072 172 I HN 0.073 nan 8.210 nan 0.000 0.417 173 T N -0.482 113.853 114.554 -0.365 0.000 2.915 173 T HA 0.014 4.357 4.350 -0.013 0.000 0.269 173 T C 2.053 176.626 174.700 -0.211 0.000 1.071 173 T CA 0.969 62.842 62.100 -0.378 0.000 1.132 173 T CB -0.417 68.191 68.868 -0.432 0.000 0.878 173 T HN 0.250 nan 8.240 nan 0.000 0.479 174 A N 2.011 124.740 122.820 -0.153 0.000 1.908 174 A HA 0.253 4.565 4.320 -0.013 0.000 0.218 174 A C 2.844 180.313 177.584 -0.191 0.000 1.181 174 A CA 1.991 53.923 52.037 -0.175 0.000 0.627 174 A CB -1.454 17.407 19.000 -0.232 0.000 0.818 174 A HN 0.763 nan 8.150 nan 0.000 0.445 175 A N -0.630 122.102 122.820 -0.147 0.000 1.902 175 A HA -0.158 4.154 4.320 -0.013 0.000 0.217 175 A C 2.263 179.770 177.584 -0.127 0.000 1.181 175 A CA 1.658 53.621 52.037 -0.122 0.000 0.623 175 A CB -0.525 18.450 19.000 -0.043 0.000 0.818 175 A HN 0.527 nan 8.150 nan 0.000 0.443 176 R N -0.416 119.998 120.500 -0.143 0.000 2.091 176 R HA -0.185 4.148 4.340 -0.013 0.000 0.238 176 R C 1.416 177.643 176.300 -0.121 0.000 1.136 176 R CA 1.831 57.849 56.100 -0.136 0.000 0.959 176 R CB -0.365 29.825 30.300 -0.183 0.000 0.856 176 R HN 0.462 nan 8.270 nan 0.000 0.437 177 D N -0.320 120.000 120.400 -0.134 0.000 2.149 177 D HA -0.138 4.494 4.640 -0.013 0.000 0.198 177 D C 1.591 177.826 176.300 -0.108 0.000 0.990 177 D CA 1.600 55.530 54.000 -0.116 0.000 0.839 177 D CB 0.108 40.834 40.800 -0.123 0.000 0.948 177 D HN 0.323 nan 8.370 nan 0.000 0.460 178 V N -4.007 115.836 119.914 -0.118 0.000 3.578 178 V HA 0.520 4.632 4.120 -0.013 0.000 0.290 178 V C 1.300 177.337 176.094 -0.095 0.000 1.376 178 V CA 0.511 62.745 62.300 -0.111 0.000 1.083 178 V CB 0.164 31.907 31.823 -0.133 0.000 0.911 178 V HN 0.184 nan 8.190 nan 0.000 0.433 179 G N 0.148 108.895 108.800 -0.088 0.000 2.143 179 G HA2 -0.079 3.873 3.960 -0.013 0.000 0.248 179 G HA3 -0.079 3.873 3.960 -0.013 0.000 0.248 179 G C 0.361 175.216 174.900 -0.074 0.000 0.991 179 G CA 0.422 45.479 45.100 -0.073 0.000 0.689 179 G HN 1.622 nan 8.290 nan 0.000 0.522 180 A N -0.533 122.234 122.820 -0.089 0.000 2.257 180 A HA 0.816 5.128 4.320 -0.013 0.000 0.289 180 A C 0.739 178.269 177.584 -0.090 0.000 1.095 180 A CA 0.106 52.089 52.037 -0.091 0.000 0.836 180 A CB 0.500 19.437 19.000 -0.105 0.000 1.111 180 A HN 0.790 nan 8.150 nan 0.000 0.497 181 R N 0.780 121.218 120.500 -0.104 0.000 2.210 181 R HA 0.398 4.730 4.340 -0.013 0.000 0.338 181 R C 0.083 176.287 176.300 -0.161 0.000 1.062 181 R CA 0.180 56.211 56.100 -0.115 0.000 0.902 181 R CB 0.186 30.419 30.300 -0.113 0.000 1.050 181 R HN 0.787 nan 8.270 nan 0.000 0.461 182 G N 5.686 114.413 108.800 -0.121 0.000 2.320 182 G HA2 0.438 4.390 3.960 -0.013 0.000 0.300 182 G HA3 0.438 4.390 3.960 -0.013 0.000 0.300 182 G C -0.393 174.426 174.900 -0.135 0.000 1.126 182 G CA -0.613 44.418 45.100 -0.114 0.000 0.896 182 G HN 0.583 nan 8.290 nan 0.000 0.436 183 I N 1.704 122.148 120.570 -0.211 0.000 2.406 183 I HA 0.371 4.533 4.170 -0.013 0.000 0.290 183 I C 0.099 176.205 176.117 -0.018 0.000 0.999 183 I CA -1.052 60.175 61.300 -0.122 0.000 1.124 183 I CB 2.283 40.189 38.000 -0.156 0.000 1.289 183 I HN 0.377 nan 8.210 nan 0.000 0.441 184 R N 6.414 126.924 120.500 0.018 0.000 2.297 184 R HA 0.590 4.922 4.340 -0.013 0.000 0.308 184 R C -1.145 175.206 176.300 0.085 0.000 1.029 184 R CA -0.072 56.055 56.100 0.045 0.000 0.929 184 R CB 0.699 31.013 30.300 0.023 0.000 1.046 184 R HN 0.556 nan 8.270 nan 0.000 0.461 185 I N 5.282 125.908 120.570 0.093 0.000 2.437 185 I HA 0.236 4.398 4.170 -0.013 0.000 0.298 185 I C -0.089 176.091 176.117 0.104 0.000 0.984 185 I CA -0.989 60.372 61.300 0.103 0.000 1.214 185 I CB 1.546 39.605 38.000 0.098 0.000 1.365 185 I HN 0.453 nan 8.210 nan 0.000 0.469 186 L N 5.731 127.026 121.223 0.120 0.000 2.410 186 L HA 0.285 4.617 4.340 -0.013 0.000 0.273 186 L C 0.599 177.541 176.870 0.120 0.000 1.152 186 L CA -0.129 54.786 54.840 0.126 0.000 0.855 186 L CB 0.288 42.439 42.059 0.154 0.000 1.129 186 L HN 0.563 nan 8.230 nan 0.000 0.463 187 R N 3.039 123.606 120.500 0.111 0.000 2.340 187 R HA 0.460 4.792 4.340 -0.013 0.000 0.300 187 R C -0.114 176.277 176.300 0.153 0.000 1.069 187 R CA -0.485 55.695 56.100 0.133 0.000 0.984 187 R CB 0.991 31.343 30.300 0.085 0.000 1.003 187 R HN 0.742 nan 8.270 nan 0.000 0.459 188 A N 2.678 125.629 122.820 0.217 0.000 2.466 188 A HA 0.044 4.356 4.320 -0.013 0.000 0.238 188 A C 1.148 178.838 177.584 0.177 0.000 1.074 188 A CA 0.330 52.484 52.037 0.196 0.000 0.774 188 A CB 0.358 19.481 19.000 0.205 0.000 1.015 188 A HN 0.996 nan 8.150 nan 0.000 0.498 189 S N 0.766 116.535 115.700 0.115 0.000 2.481 189 S HA -0.122 4.340 4.470 -0.013 0.000 0.231 189 S C 0.880 175.537 174.600 0.095 0.000 0.996 189 S CA 0.854 59.108 58.200 0.088 0.000 0.942 189 S CB -0.416 62.818 63.200 0.056 0.000 0.768 189 S HN 0.889 nan 8.310 nan 0.000 0.520 190 N N 1.493 120.266 118.700 0.122 0.000 2.268 190 N HA 0.149 4.881 4.740 -0.013 0.000 0.204 190 N C 0.102 175.809 175.510 0.328 0.000 1.124 190 N CA 0.008 53.144 53.050 0.142 0.000 0.838 190 N CB -0.265 38.255 38.487 0.054 0.000 0.994 190 N HN 0.286 nan 8.380 nan 0.000 0.489 191 S N 0.282 116.210 115.700 0.380 0.000 2.568 191 S HA 0.073 4.535 4.470 -0.013 0.000 0.282 191 S C 1.316 175.993 174.600 0.127 0.000 1.338 191 S CA 0.033 58.395 58.200 0.271 0.000 1.045 191 S CB 0.387 63.716 63.200 0.214 0.000 0.873 191 S HN 0.499 nan 8.310 nan 0.000 0.516 192 T N 2.209 116.804 114.554 0.067 0.000 3.148 192 T HA 0.070 4.412 4.350 -0.013 0.000 0.253 192 T C 0.301 175.122 174.700 0.202 0.000 1.134 192 T CA 0.112 62.273 62.100 0.103 0.000 1.051 192 T CB -0.292 68.661 68.868 0.142 0.000 0.959 192 T HN 0.590 nan 8.240 nan 0.000 0.525 193 Y N 3.006 123.316 120.300 0.017 0.000 2.595 193 Y HA 0.514 5.057 4.550 -0.011 0.000 0.347 193 Y C -0.368 175.555 175.900 0.037 0.000 1.025 193 Y CA -2.094 56.016 58.100 0.016 0.000 1.295 193 Y CB -0.159 38.273 38.460 -0.046 0.000 1.147 193 Y HN -0.047 nan 8.280 nan 0.000 0.515 194 K N 6.157 126.677 120.400 0.200 0.000 2.328 194 K HA 0.536 4.848 4.320 -0.013 0.000 0.246 194 K C -2.327 174.297 176.600 0.040 0.000 0.955 194 K CA -1.740 54.580 56.287 0.055 0.000 0.817 194 K CB 1.231 33.778 32.500 0.078 0.000 1.208 194 K HN 0.495 nan 8.250 nan 0.000 0.432 195 P HA 0.289 nan 4.420 nan 0.000 0.274 195 P C -0.195 177.053 177.300 -0.087 0.000 1.246 195 P CA -0.557 62.526 63.100 -0.028 0.000 0.795 195 P CB 0.607 32.296 31.700 -0.017 0.000 1.006 196 L N 1.676 122.869 121.223 -0.050 0.000 2.485 196 L HA 0.163 4.495 4.340 -0.013 0.000 0.275 196 L C -1.740 175.091 176.870 -0.065 0.000 1.207 196 L CA -1.578 53.228 54.840 -0.056 0.000 0.855 196 L CB -0.594 41.464 42.059 -0.003 0.000 1.114 196 L HN 0.300 nan 8.230 nan 0.000 0.485 197 P HA 0.069 nan 4.420 nan 0.000 0.274 197 P C -0.969 176.307 177.300 -0.039 0.000 1.237 197 P CA -0.524 62.542 63.100 -0.056 0.000 0.793 197 P CB 0.425 32.105 31.700 -0.034 0.000 0.977 198 Q N 0.927 120.691 119.800 -0.060 0.000 2.534 198 Q HA 0.318 4.650 4.340 -0.013 0.000 0.223 198 Q C -0.055 175.887 176.000 -0.096 0.000 1.239 198 Q CA -0.147 55.608 55.803 -0.080 0.000 0.936 198 Q CB -0.130 28.537 28.738 -0.117 0.000 1.457 198 Q HN 0.464 nan 8.270 nan 0.000 0.547 199 A N 0.823 123.607 122.820 -0.060 0.000 2.567 199 A HA 0.367 4.679 4.320 -0.013 0.000 0.240 199 A C 1.339 178.828 177.584 -0.159 0.000 1.053 199 A CA 0.946 52.939 52.037 -0.075 0.000 0.755 199 A CB -0.145 18.826 19.000 -0.048 0.000 0.978 199 A HN 0.945 nan 8.150 nan 0.000 0.507 200 G N 0.787 109.498 108.800 -0.147 0.000 2.175 200 G HA2 0.023 3.975 3.960 -0.013 0.000 0.244 200 G HA3 0.023 3.975 3.960 -0.013 0.000 0.244 200 G C 1.011 175.807 174.900 -0.174 0.000 0.982 200 G CA 0.835 45.829 45.100 -0.177 0.000 0.641 200 G HN 2.042 nan 8.290 nan 0.000 0.527 201 A N -0.580 122.077 122.820 -0.271 0.000 2.209 201 A HA 0.559 4.871 4.320 -0.013 0.000 0.212 201 A C 1.420 178.627 177.584 -0.628 0.000 1.158 201 A CA 1.522 53.280 52.037 -0.464 0.000 0.742 201 A CB -0.370 18.279 19.000 -0.584 0.000 0.790 201 A HN 0.707 nan 8.150 nan 0.000 0.472 202 F N -1.100 118.824 119.950 -0.042 0.000 2.639 202 F HA 0.401 4.921 4.527 -0.012 0.000 0.302 202 F C 1.645 177.426 175.800 -0.033 0.000 1.097 202 F CA 0.086 58.066 58.000 -0.033 0.000 1.294 202 F CB 0.054 39.038 39.000 -0.027 0.000 1.027 202 F HN 0.250 nan 8.300 nan 0.000 0.550 203 G N 0.803 109.638 108.800 0.058 0.000 2.153 203 G HA2 -0.275 3.677 3.960 -0.013 0.000 0.252 203 G HA3 -0.275 3.677 3.960 -0.013 0.000 0.252 203 G C 0.263 175.200 174.900 0.063 0.000 0.994 203 G CA 0.388 45.509 45.100 0.035 0.000 0.698 203 G HN 0.420 nan 8.290 nan 0.000 0.521 204 E N 0.817 121.057 120.200 0.066 0.000 2.345 204 E HA 0.409 4.752 4.350 -0.013 0.000 0.259 204 E C 0.118 176.694 176.600 -0.039 0.000 1.117 204 E CA -0.569 55.852 56.400 0.036 0.000 0.913 204 E CB 0.911 30.644 29.700 0.055 0.000 1.057 204 E HN 0.486 nan 8.360 nan 0.000 0.432 205 E N 0.098 120.231 120.200 -0.113 0.000 2.392 205 E HA 0.266 4.608 4.350 -0.013 0.000 0.264 205 E C -0.641 175.869 176.600 -0.149 0.000 1.024 205 E CA -0.273 55.977 56.400 -0.251 0.000 0.903 205 E CB 1.245 30.754 29.700 -0.320 0.000 0.963 205 E HN 0.257 nan 8.360 nan 0.000 0.432 206 V N 4.020 123.835 119.914 -0.165 0.000 2.588 206 V HA 0.291 4.404 4.120 -0.013 0.000 0.304 206 V C -0.038 176.153 176.094 0.163 0.000 1.042 206 V CA -0.768 61.485 62.300 -0.079 0.000 0.877 206 V CB 1.536 33.142 31.823 -0.362 0.000 0.996 206 V HN 0.562 nan 8.190 nan 0.000 0.425 207 I N 4.682 125.371 120.570 0.200 0.000 2.471 207 I HA 0.174 4.337 4.170 -0.013 0.000 0.286 207 I C 0.535 176.842 176.117 0.316 0.000 1.079 207 I CA -0.371 61.062 61.300 0.220 0.000 1.398 207 I CB 1.416 39.489 38.000 0.122 0.000 1.403 207 I HN 0.606 nan 8.210 nan 0.000 0.530 208 V N 4.915 124.980 119.914 0.252 0.000 2.788 208 V HA 0.032 4.144 4.120 -0.013 0.000 0.307 208 V C 0.869 176.905 176.094 -0.097 0.000 1.069 208 V CA -0.582 61.702 62.300 -0.026 0.000 1.173 208 V CB 0.267 31.988 31.823 -0.170 0.000 0.925 208 V HN 1.025 nan 8.190 nan 0.000 0.492 209 N N 1.785 120.375 118.700 -0.184 0.000 2.714 209 N HA -0.194 4.538 4.740 -0.013 0.000 0.250 209 N C 0.955 176.243 175.510 -0.370 0.000 1.117 209 N CA 1.390 54.302 53.050 -0.230 0.000 0.719 209 N CB -1.794 36.564 38.487 -0.214 0.000 1.081 209 N HN 1.293 nan 8.380 nan 0.000 0.557 210 S N -0.652 114.953 115.700 -0.159 0.000 2.671 210 S HA -0.005 4.457 4.470 -0.013 0.000 0.220 210 S C 1.414 175.965 174.600 -0.081 0.000 0.951 210 S CA 0.095 58.215 58.200 -0.132 0.000 0.932 210 S CB 0.255 63.459 63.200 0.007 0.000 0.777 210 S HN 0.441 nan 8.310 nan 0.000 0.508 211 E N 1.209 121.366 120.200 -0.071 0.000 2.427 211 E HA -0.048 4.294 4.350 -0.013 0.000 0.196 211 E C 0.305 176.979 176.600 0.123 0.000 1.028 211 E CA 0.235 56.674 56.400 0.066 0.000 0.864 211 E CB -0.521 29.253 29.700 0.125 0.000 0.813 211 E HN 0.861 nan 8.360 nan 0.000 0.514 212 Y N 0.000 120.325 120.300 0.041 0.000 2.660 212 Y HA 0.000 4.536 4.550 -0.024 0.000 0.201 212 Y CA 0.000 58.114 58.100 0.022 0.000 1.940 212 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758