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 1kvu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSSATVYGD QPKIPYVESF PTGTPQSPFG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.409 176.300 0.182 0.000 1.140 1 M CA 0.000 55.451 55.300 0.251 0.000 0.988 1 M CB 0.000 32.682 32.600 0.137 0.000 1.302 2 R N 1.277 121.829 120.500 0.087 0.000 2.233 2 R HA 0.640 4.976 4.340 -0.007 0.000 0.334 2 R C -1.101 175.217 176.300 0.030 0.000 1.037 2 R CA -0.515 55.624 56.100 0.066 0.000 0.920 2 R CB 1.774 32.109 30.300 0.060 0.000 1.137 2 R HN 0.485 nan 8.270 nan 0.000 0.492 3 V N 4.915 124.841 119.914 0.019 0.000 2.628 3 V HA 0.426 4.541 4.120 -0.007 0.000 0.306 3 V C -1.116 174.974 176.094 -0.008 0.000 1.045 3 V CA -1.156 61.138 62.300 -0.009 0.000 0.905 3 V CB 1.963 33.758 31.823 -0.047 0.000 0.997 3 V HN 0.579 nan 8.190 nan 0.000 0.436 4 L N 7.187 128.407 121.223 -0.005 0.000 2.264 4 L HA 0.612 4.947 4.340 -0.007 0.000 0.289 4 L C -0.573 176.312 176.870 0.026 0.000 1.044 4 L CA 0.216 55.054 54.840 -0.004 0.000 0.807 4 L CB 1.508 43.572 42.059 0.009 0.000 1.192 4 L HN 0.512 nan 8.230 nan 0.000 0.425 5 V N 4.631 124.573 119.914 0.046 0.000 2.277 5 V HA 0.312 4.427 4.120 -0.007 0.000 0.269 5 V C 0.543 176.729 176.094 0.153 0.000 1.036 5 V CA -0.373 61.999 62.300 0.119 0.000 0.821 5 V CB 0.805 32.718 31.823 0.150 0.000 1.052 5 V HN 0.903 nan 8.190 nan 0.000 0.462 6 T N 1.190 115.857 114.554 0.189 0.000 2.918 6 T HA 0.474 4.820 4.350 -0.007 0.000 0.302 6 T C 1.288 176.149 174.700 0.268 0.000 1.045 6 T CA 0.484 62.716 62.100 0.221 0.000 1.114 6 T CB 1.311 70.385 68.868 0.343 0.000 0.965 6 T HN 1.668 nan 8.240 nan 0.000 0.540 7 G N 1.475 110.396 108.800 0.201 0.000 2.166 7 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.260 7 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.260 7 G C 1.168 176.137 174.900 0.115 0.000 0.986 7 G CA 0.359 45.565 45.100 0.176 0.000 0.683 7 G HN 1.496 nan 8.290 nan 0.000 0.527 8 G N 0.580 109.457 108.800 0.128 0.000 2.517 8 G HA2 -0.036 3.920 3.960 -0.007 0.000 0.222 8 G HA3 -0.036 3.920 3.960 -0.007 0.000 0.222 8 G C 1.928 176.815 174.900 -0.021 0.000 1.109 8 G CA 1.901 47.036 45.100 0.059 0.000 0.746 8 G HN 1.655 nan 8.290 nan 0.000 0.576 9 S N -0.180 115.535 115.700 0.025 0.000 2.548 9 S HA 0.398 4.864 4.470 -0.007 0.000 0.215 9 S C 1.404 175.948 174.600 -0.094 0.000 0.976 9 S CA 0.256 58.420 58.200 -0.060 0.000 0.908 9 S CB 0.296 63.464 63.200 -0.054 0.000 0.781 9 S HN 0.500 nan 8.310 nan 0.000 0.519 10 G N 0.412 109.182 108.800 -0.050 0.000 2.553 10 G HA2 0.330 4.285 3.960 -0.007 0.000 0.278 10 G HA3 0.330 4.285 3.960 -0.007 0.000 0.278 10 G C 0.336 175.234 174.900 -0.004 0.000 1.349 10 G CA -0.380 44.714 45.100 -0.011 0.000 1.037 10 G HN 0.135 nan 8.290 nan 0.000 0.508 11 Y N 0.038 120.294 120.300 -0.074 0.000 1.979 11 Y HA -0.239 4.307 4.550 -0.008 0.000 0.262 11 Y C 2.679 178.521 175.900 -0.097 0.000 1.142 11 Y CA 2.160 60.229 58.100 -0.052 0.000 1.096 11 Y CB -0.638 37.798 38.460 -0.041 0.000 0.958 11 Y HN 0.287 nan 8.280 nan 0.000 0.484 12 I N -0.031 120.257 120.570 -0.469 0.000 2.226 12 I HA -0.233 3.933 4.170 -0.007 0.000 0.245 12 I C 2.708 178.253 176.117 -0.953 0.000 1.100 12 I CA 1.356 62.191 61.300 -0.774 0.000 1.374 12 I CB -1.228 36.374 38.000 -0.664 0.000 1.057 12 I HN 0.411 nan 8.210 nan 0.000 0.413 13 G N 1.169 109.286 108.800 -1.139 0.000 2.459 13 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.217 13 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.217 13 G C 1.829 176.464 174.900 -0.441 0.000 1.183 13 G CA 1.352 45.823 45.100 -1.047 0.000 0.776 13 G HN 0.514 nan 8.290 nan 0.000 0.552 14 S N 0.456 115.984 115.700 -0.287 0.000 2.370 14 S HA -0.224 4.242 4.470 -0.007 0.000 0.226 14 S C 2.053 176.493 174.600 -0.265 0.000 1.033 14 S CA 1.900 59.952 58.200 -0.246 0.000 1.011 14 S CB -0.742 62.300 63.200 -0.264 0.000 0.852 14 S HN 0.551 nan 8.310 nan 0.000 0.457 15 H N 1.351 120.276 119.070 -0.241 0.000 2.389 15 H HA 0.066 4.617 4.556 -0.007 0.000 0.299 15 H C 2.491 177.742 175.328 -0.129 0.000 1.081 15 H CA 1.899 57.856 56.048 -0.153 0.000 1.345 15 H CB -0.745 28.895 29.762 -0.203 0.000 1.393 15 H HN 0.412 nan 8.280 nan 0.000 0.520 16 T N -0.532 113.954 114.554 -0.113 0.000 2.746 16 T HA -0.184 4.162 4.350 -0.007 0.000 0.267 16 T C 2.316 177.013 174.700 -0.005 0.000 1.039 16 T CA 1.323 63.388 62.100 -0.060 0.000 1.142 16 T CB -0.576 68.243 68.868 -0.083 0.000 0.866 16 T HN 0.469 nan 8.240 nan 0.000 0.444 17 C N 0.950 120.221 119.300 -0.048 0.000 2.429 17 C HA -0.020 4.436 4.460 -0.007 0.000 0.277 17 C C 2.826 177.806 174.990 -0.016 0.000 1.262 17 C CA 0.130 59.134 59.018 -0.024 0.000 1.733 17 C CB -1.202 26.504 27.740 -0.057 0.000 2.010 17 C HN 0.360 nan 8.230 nan 0.000 0.483 18 V N 0.775 120.663 119.914 -0.043 0.000 2.255 18 V HA -0.269 3.846 4.120 -0.007 0.000 0.247 18 V C 2.650 178.770 176.094 0.043 0.000 1.051 18 V CA 1.933 64.222 62.300 -0.018 0.000 1.018 18 V CB -0.769 31.032 31.823 -0.037 0.000 0.641 18 V HN 0.519 nan 8.190 nan 0.000 0.445 19 Q N -0.511 119.330 119.800 0.068 0.000 2.135 19 Q HA -0.145 4.191 4.340 -0.007 0.000 0.204 19 Q C 2.221 178.288 176.000 0.111 0.000 0.981 19 Q CA 1.577 57.436 55.803 0.093 0.000 0.856 19 Q CB -0.558 28.240 28.738 0.100 0.000 0.902 19 Q HN 0.569 nan 8.270 nan 0.000 0.425 20 L N -0.150 121.138 121.223 0.108 0.000 2.027 20 L HA -0.177 4.158 4.340 -0.007 0.000 0.206 20 L C 2.391 179.378 176.870 0.196 0.000 1.074 20 L CA 0.817 55.758 54.840 0.167 0.000 0.745 20 L CB -0.472 41.645 42.059 0.097 0.000 0.898 20 L HN 0.171 nan 8.230 nan 0.000 0.433 21 L N -0.929 120.357 121.223 0.104 0.000 2.017 21 L HA -0.260 4.075 4.340 -0.007 0.000 0.208 21 L C 2.636 179.541 176.870 0.058 0.000 1.073 21 L CA 1.344 56.227 54.840 0.072 0.000 0.745 21 L CB -0.659 41.418 42.059 0.031 0.000 0.894 21 L HN 0.301 nan 8.230 nan 0.000 0.432 22 Q N -0.100 119.736 119.800 0.060 0.000 2.248 22 Q HA -0.218 4.117 4.340 -0.007 0.000 0.208 22 Q C 1.226 177.248 176.000 0.037 0.000 0.984 22 Q CA 1.392 57.224 55.803 0.049 0.000 0.875 22 Q CB -0.215 28.560 28.738 0.061 0.000 0.910 22 Q HN 0.446 nan 8.270 nan 0.000 0.433 23 N N -1.043 117.694 118.700 0.061 0.000 2.314 23 N HA 0.083 4.818 4.740 -0.007 0.000 0.200 23 N C 0.243 175.650 175.510 -0.173 0.000 1.135 23 N CA 0.700 53.754 53.050 0.006 0.000 0.835 23 N CB 0.789 39.349 38.487 0.123 0.000 0.989 23 N HN 0.337 nan 8.380 nan 0.000 0.478 24 G N 0.174 108.916 108.800 -0.097 0.000 2.168 24 G HA2 -0.281 3.674 3.960 -0.007 0.000 0.257 24 G HA3 -0.281 3.674 3.960 -0.007 0.000 0.257 24 G C -0.077 174.721 174.900 -0.169 0.000 0.997 24 G CA 0.088 45.115 45.100 -0.122 0.000 0.708 24 G HN 0.456 nan 8.290 nan 0.000 0.520 25 H N 0.369 119.453 119.070 0.024 0.000 2.544 25 H HA 0.318 4.870 4.556 -0.007 0.000 0.365 25 H C -0.347 174.995 175.328 0.023 0.000 1.268 25 H CA 0.055 56.117 56.048 0.023 0.000 1.400 25 H CB 0.764 30.540 29.762 0.023 0.000 1.538 25 H HN 0.195 nan 8.280 nan 0.000 0.597 26 D N 1.672 122.169 120.400 0.163 0.000 2.329 26 D HA 0.203 4.839 4.640 -0.007 0.000 0.232 26 D C -0.340 176.007 176.300 0.077 0.000 1.088 26 D CA -0.303 53.757 54.000 0.100 0.000 0.835 26 D CB 1.801 42.655 40.800 0.091 0.000 1.078 26 D HN 0.077 nan 8.370 nan 0.000 0.495 27 V N 3.404 123.345 119.914 0.044 0.000 2.483 27 V HA 0.410 4.526 4.120 -0.007 0.000 0.295 27 V C 0.117 176.187 176.094 -0.041 0.000 1.035 27 V CA -0.741 61.563 62.300 0.007 0.000 0.896 27 V CB 1.654 33.480 31.823 0.006 0.000 0.986 27 V HN 0.311 nan 8.190 nan 0.000 0.447 28 I N 5.604 126.134 120.570 -0.066 0.000 2.410 28 I HA 0.461 4.626 4.170 -0.007 0.000 0.286 28 I C -0.225 175.840 176.117 -0.086 0.000 1.009 28 I CA 0.073 61.290 61.300 -0.138 0.000 1.111 28 I CB 1.483 39.310 38.000 -0.289 0.000 1.262 28 I HN 0.397 nan 8.210 nan 0.000 0.443 29 I N 6.248 126.786 120.570 -0.054 0.000 2.385 29 I HA 0.357 4.522 4.170 -0.007 0.000 0.294 29 I C -0.654 175.385 176.117 -0.131 0.000 0.988 29 I CA -0.662 60.639 61.300 0.001 0.000 1.265 29 I CB 1.353 39.447 38.000 0.156 0.000 1.388 29 I HN 0.332 nan 8.210 nan 0.000 0.480 30 L N 6.815 127.987 121.223 -0.085 0.000 2.372 30 L HA 0.580 4.916 4.340 -0.007 0.000 0.273 30 L C -1.627 175.210 176.870 -0.055 0.000 0.989 30 L CA 0.110 54.855 54.840 -0.158 0.000 0.841 30 L CB 1.154 43.161 42.059 -0.085 0.000 1.225 30 L HN 0.670 nan 8.230 nan 0.000 0.414 31 D N 2.705 123.044 120.400 -0.103 0.000 2.661 31 D HA 0.237 4.873 4.640 -0.007 0.000 0.228 31 D C 0.073 176.414 176.300 0.069 0.000 1.210 31 D CA -0.218 53.825 54.000 0.071 0.000 0.826 31 D CB 2.159 43.097 40.800 0.231 0.000 1.542 31 D HN 0.761 nan 8.370 nan 0.000 0.447 32 N N 2.330 121.083 118.700 0.089 0.000 2.236 32 N HA 0.099 4.835 4.740 -0.007 0.000 0.196 32 N C 0.610 176.182 175.510 0.103 0.000 1.114 32 N CA -0.164 52.934 53.050 0.080 0.000 0.859 32 N CB 0.517 39.037 38.487 0.055 0.000 0.982 32 N HN 0.417 nan 8.380 nan 0.000 0.493 33 L N 0.090 121.388 121.223 0.125 0.000 4.232 33 L HA -0.314 4.021 4.340 -0.007 0.000 0.415 33 L C 1.694 178.604 176.870 0.066 0.000 1.168 33 L CA 0.295 55.194 54.840 0.098 0.000 0.966 33 L CB -2.891 39.234 42.059 0.110 0.000 2.052 33 L HN 0.646 nan 8.230 nan 0.000 0.887 34 C N -2.877 116.459 119.300 0.060 0.000 2.446 34 C HA 0.088 4.543 4.460 -0.007 0.000 0.279 34 C C 1.693 176.710 174.990 0.045 0.000 1.366 34 C CA 1.203 60.249 59.018 0.046 0.000 1.763 34 C CB -0.515 27.246 27.740 0.035 0.000 1.929 34 C HN 0.708 nan 8.230 nan 0.000 0.509 35 N N 0.586 119.316 118.700 0.050 0.000 2.241 35 N HA 0.216 4.952 4.740 -0.007 0.000 0.238 35 N C -0.472 175.070 175.510 0.054 0.000 1.244 35 N CA 0.512 53.594 53.050 0.053 0.000 0.880 35 N CB 0.770 39.290 38.487 0.055 0.000 1.179 35 N HN 0.829 nan 8.380 nan 0.000 0.513 36 S N -1.723 114.001 115.700 0.039 0.000 2.625 36 S HA 0.590 5.056 4.470 -0.007 0.000 0.271 36 S C -1.109 173.478 174.600 -0.023 0.000 1.161 36 S CA -0.944 57.258 58.200 0.004 0.000 0.820 36 S CB 2.293 65.477 63.200 -0.027 0.000 1.137 36 S HN -0.005 nan 8.310 nan 0.000 0.470 37 K N -0.035 120.308 120.400 -0.095 0.000 2.328 37 K HA 0.498 4.814 4.320 -0.007 0.000 0.246 37 K C 0.531 176.997 176.600 -0.224 0.000 0.955 37 K CA -1.015 55.207 56.287 -0.108 0.000 0.817 37 K CB 1.784 34.254 32.500 -0.051 0.000 1.208 37 K HN 0.526 nan 8.250 nan 0.000 0.432 38 R N 0.305 120.675 120.500 -0.216 0.000 2.200 38 R HA -0.131 4.205 4.340 -0.007 0.000 0.234 38 R C 1.800 177.933 176.300 -0.277 0.000 1.127 38 R CA 1.723 57.624 56.100 -0.332 0.000 0.989 38 R CB -0.213 29.931 30.300 -0.260 0.000 0.869 38 R HN 0.668 nan 8.270 nan 0.000 0.459 39 S N 0.245 115.835 115.700 -0.184 0.000 2.440 39 S HA -0.130 4.336 4.470 -0.007 0.000 0.238 39 S C 1.972 176.443 174.600 -0.215 0.000 1.010 39 S CA 1.181 59.309 58.200 -0.120 0.000 0.972 39 S CB -0.382 62.829 63.200 0.018 0.000 0.774 39 S HN 0.202 nan 8.310 nan 0.000 0.501 40 V N 1.942 121.567 119.914 -0.482 0.000 2.809 40 V HA -0.008 4.107 4.120 -0.007 0.000 0.256 40 V C 1.964 177.850 176.094 -0.345 0.000 1.080 40 V CA 1.036 62.964 62.300 -0.618 0.000 1.102 40 V CB -0.685 30.529 31.823 -1.014 0.000 0.705 40 V HN 0.558 nan 8.190 nan 0.000 0.475 41 L N 1.085 122.113 121.223 -0.325 0.000 1.990 41 L HA -0.130 4.205 4.340 -0.007 0.000 0.213 41 L C 0.172 176.947 176.870 -0.159 0.000 1.072 41 L CA 2.149 56.833 54.840 -0.260 0.000 0.755 41 L CB -2.397 39.470 42.059 -0.319 0.000 0.889 41 L HN 0.330 nan 8.230 nan 0.000 0.432 42 P HA -0.095 nan 4.420 nan 0.000 0.218 42 P C 1.913 179.179 177.300 -0.057 0.000 1.149 42 P CA 1.106 64.174 63.100 -0.053 0.000 0.817 42 P CB -0.039 31.644 31.700 -0.028 0.000 0.785 43 V N 0.034 119.901 119.914 -0.077 0.000 2.358 43 V HA -0.206 3.910 4.120 -0.007 0.000 0.246 43 V C 2.570 178.582 176.094 -0.137 0.000 1.047 43 V CA 1.425 63.675 62.300 -0.082 0.000 1.035 43 V CB -1.123 30.677 31.823 -0.038 0.000 0.658 43 V HN 0.010 nan 8.190 nan 0.000 0.452 44 I N 0.355 120.827 120.570 -0.162 0.000 2.163 44 I HA -0.299 3.866 4.170 -0.007 0.000 0.243 44 I C 2.653 178.700 176.117 -0.116 0.000 1.085 44 I CA 2.245 63.444 61.300 -0.167 0.000 1.347 44 I CB -0.352 37.545 38.000 -0.173 0.000 1.044 44 I HN 0.430 nan 8.210 nan 0.000 0.408 45 E N 1.232 121.380 120.200 -0.088 0.000 2.072 45 E HA -0.277 4.069 4.350 -0.007 0.000 0.191 45 E C 2.361 178.947 176.600 -0.023 0.000 0.985 45 E CA 1.105 57.481 56.400 -0.039 0.000 0.801 45 E CB -0.013 29.698 29.700 0.018 0.000 0.750 45 E HN 0.296 nan 8.360 nan 0.000 0.452 46 R N 0.380 120.860 120.500 -0.034 0.000 2.070 46 R HA -0.128 4.208 4.340 -0.007 0.000 0.232 46 R C 2.519 178.794 176.300 -0.042 0.000 1.138 46 R CA 1.714 57.798 56.100 -0.026 0.000 0.936 46 R CB -0.375 29.908 30.300 -0.027 0.000 0.839 46 R HN 0.250 nan 8.270 nan 0.000 0.429 47 L N -0.252 120.914 121.223 -0.095 0.000 2.083 47 L HA -0.066 4.270 4.340 -0.007 0.000 0.209 47 L C 2.498 179.336 176.870 -0.055 0.000 1.083 47 L CA 1.346 56.110 54.840 -0.127 0.000 0.752 47 L CB -0.596 41.258 42.059 -0.343 0.000 0.899 47 L HN 0.528 nan 8.230 nan 0.000 0.433 48 G N -1.107 107.660 108.800 -0.054 0.000 2.572 48 G HA2 0.097 4.053 3.960 -0.007 0.000 0.216 48 G HA3 0.097 4.053 3.960 -0.007 0.000 0.216 48 G C 1.280 176.184 174.900 0.007 0.000 1.133 48 G CA 0.517 45.608 45.100 -0.016 0.000 0.791 48 G HN 0.524 nan 8.290 nan 0.000 0.538 49 G N -0.529 108.274 108.800 0.005 0.000 2.198 49 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.260 49 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.260 49 G C 0.093 175.010 174.900 0.028 0.000 1.025 49 G CA 1.018 46.129 45.100 0.018 0.000 0.769 49 G HN 0.899 nan 8.290 nan 0.000 0.507 50 K N -1.119 119.300 120.400 0.032 0.000 2.587 50 K HA 0.451 4.767 4.320 -0.007 0.000 0.276 50 K C -1.029 175.615 176.600 0.072 0.000 0.956 50 K CA -0.883 55.438 56.287 0.056 0.000 0.857 50 K CB 0.978 33.506 32.500 0.046 0.000 1.431 50 K HN 0.261 nan 8.250 nan 0.000 0.420 51 H N 3.437 122.516 119.070 0.014 0.000 2.742 51 H HA 0.364 4.916 4.556 -0.007 0.000 0.302 51 H C -2.239 173.105 175.328 0.027 0.000 1.069 51 H CA -1.164 54.894 56.048 0.017 0.000 1.446 51 H CB 1.041 30.816 29.762 0.021 0.000 1.462 51 H HN 0.261 nan 8.280 nan 0.000 0.499 52 P HA 0.180 nan 4.420 nan 0.000 0.298 52 P C -0.651 176.326 177.300 -0.538 0.000 1.314 52 P CA -0.747 62.116 63.100 -0.395 0.000 0.854 52 P CB 1.753 33.313 31.700 -0.234 0.000 1.019 53 T N 3.249 117.680 114.554 -0.205 0.000 2.869 53 T HA 0.326 4.671 4.350 -0.007 0.000 0.295 53 T C -0.551 174.155 174.700 0.011 0.000 0.987 53 T CA 0.337 62.411 62.100 -0.044 0.000 1.109 53 T CB -0.177 68.707 68.868 0.026 0.000 0.932 53 T HN 0.208 nan 8.240 nan 0.000 0.518 54 F N 4.273 124.183 119.950 -0.067 0.000 2.458 54 F HA 0.627 5.149 4.527 -0.007 0.000 0.336 54 F C -0.930 174.860 175.800 -0.017 0.000 1.114 54 F CA -1.000 56.968 58.000 -0.053 0.000 0.987 54 F CB 1.055 40.032 39.000 -0.038 0.000 1.130 54 F HN 0.227 nan 8.300 nan 0.000 0.458 55 V N 5.729 125.089 119.914 -0.923 0.000 2.483 55 V HA 0.246 4.361 4.120 -0.007 0.000 0.297 55 V C -0.438 175.024 176.094 -1.053 0.000 1.027 55 V CA -0.989 60.880 62.300 -0.718 0.000 0.855 55 V CB 1.548 33.170 31.823 -0.336 0.000 0.995 55 V HN 0.736 nan 8.190 nan 0.000 0.424 56 E N 3.039 122.818 120.200 -0.701 0.000 2.180 56 E HA 0.579 4.924 4.350 -0.007 0.000 0.283 56 E C 0.201 176.705 176.600 -0.160 0.000 1.061 56 E CA 0.214 56.418 56.400 -0.327 0.000 0.861 56 E CB 0.963 30.701 29.700 0.064 0.000 1.056 56 E HN 0.957 nan 8.360 nan 0.000 0.407 57 G N 3.417 112.149 108.800 -0.114 0.000 2.451 57 G HA2 0.080 4.035 3.960 -0.007 0.000 0.292 57 G HA3 0.080 4.035 3.960 -0.007 0.000 0.292 57 G C -1.773 173.119 174.900 -0.013 0.000 1.427 57 G CA -0.729 44.340 45.100 -0.051 0.000 0.792 57 G HN 0.482 nan 8.290 nan 0.000 0.498 58 D N 0.129 120.534 120.400 0.008 0.000 2.278 58 D HA 0.296 4.932 4.640 -0.007 0.000 0.245 58 D C 1.954 178.277 176.300 0.039 0.000 1.052 58 D CA -0.605 53.413 54.000 0.030 0.000 0.834 58 D CB 1.821 42.639 40.800 0.030 0.000 1.194 58 D HN 0.457 nan 8.370 nan 0.000 0.481 59 I N 1.337 121.947 120.570 0.067 0.000 2.530 59 I HA -0.212 3.953 4.170 -0.007 0.000 0.257 59 I C 1.692 177.839 176.117 0.049 0.000 1.179 59 I CA 0.795 62.138 61.300 0.073 0.000 1.440 59 I CB -0.108 37.976 38.000 0.141 0.000 1.087 59 I HN 0.141 nan 8.210 nan 0.000 0.440 60 R N 1.219 121.748 120.500 0.049 0.000 2.280 60 R HA 0.008 4.344 4.340 -0.007 0.000 0.207 60 R C 0.734 177.047 176.300 0.022 0.000 1.043 60 R CA 0.375 56.496 56.100 0.035 0.000 1.006 60 R CB -0.448 29.874 30.300 0.036 0.000 0.885 60 R HN 0.363 nan 8.270 nan 0.000 0.467 61 N N 1.652 120.365 118.700 0.021 0.000 2.719 61 N HA -0.048 4.688 4.740 -0.007 0.000 0.243 61 N C 0.419 175.937 175.510 0.014 0.000 1.104 61 N CA 0.140 53.199 53.050 0.015 0.000 0.981 61 N CB 0.791 39.286 38.487 0.014 0.000 1.290 61 N HN 0.173 nan 8.380 nan 0.000 0.513 62 E N 2.623 122.829 120.200 0.010 0.000 2.130 62 E HA -0.232 4.114 4.350 -0.007 0.000 0.196 62 E C 1.306 177.915 176.600 0.015 0.000 0.998 62 E CA 1.409 57.814 56.400 0.009 0.000 0.806 62 E CB 0.175 29.876 29.700 0.002 0.000 0.738 62 E HN 0.667 nan 8.360 nan 0.000 0.459 63 A N 0.760 123.587 122.820 0.012 0.000 1.930 63 A HA -0.135 4.180 4.320 -0.007 0.000 0.217 63 A C 2.101 179.696 177.584 0.018 0.000 1.175 63 A CA 1.194 53.238 52.037 0.012 0.000 0.627 63 A CB -0.525 18.478 19.000 0.005 0.000 0.815 63 A HN 0.382 nan 8.150 nan 0.000 0.443 64 L N -1.024 120.209 121.223 0.017 0.000 2.056 64 L HA -0.104 4.231 4.340 -0.007 0.000 0.207 64 L C 2.255 179.144 176.870 0.032 0.000 1.078 64 L CA 1.806 56.658 54.840 0.020 0.000 0.749 64 L CB -0.458 41.607 42.059 0.011 0.000 0.901 64 L HN 0.252 nan 8.230 nan 0.000 0.433 65 M N -0.709 118.910 119.600 0.030 0.000 2.080 65 M HA -0.178 4.297 4.480 -0.007 0.000 0.260 65 M C 2.242 178.579 176.300 0.061 0.000 1.068 65 M CA 2.191 57.514 55.300 0.039 0.000 1.109 65 M CB -1.882 30.736 32.600 0.030 0.000 1.342 65 M HN 0.286 nan 8.290 nan 0.000 0.405 66 T N 0.039 114.630 114.554 0.063 0.000 2.720 66 T HA -0.187 4.158 4.350 -0.007 0.000 0.268 66 T C 1.853 176.637 174.700 0.140 0.000 1.037 66 T CA 1.591 63.751 62.100 0.099 0.000 1.144 66 T CB -0.204 68.709 68.868 0.076 0.000 0.864 66 T HN 0.459 nan 8.240 nan 0.000 0.444 67 E N 0.275 120.528 120.200 0.088 0.000 2.072 67 E HA -0.066 4.280 4.350 -0.007 0.000 0.191 67 E C 2.204 178.885 176.600 0.134 0.000 0.985 67 E CA 0.730 57.179 56.400 0.081 0.000 0.801 67 E CB -0.143 29.580 29.700 0.039 0.000 0.750 67 E HN 0.481 nan 8.360 nan 0.000 0.452 68 I N 0.943 121.594 120.570 0.134 0.000 2.179 68 I HA -0.321 3.845 4.170 -0.007 0.000 0.242 68 I C 2.451 178.711 176.117 0.239 0.000 1.088 68 I CA 0.892 62.318 61.300 0.209 0.000 1.357 68 I CB -0.281 37.783 38.000 0.107 0.000 1.051 68 I HN 0.195 nan 8.210 nan 0.000 0.409 69 L N -0.174 121.138 121.223 0.148 0.000 1.997 69 L HA -0.325 4.010 4.340 -0.007 0.000 0.216 69 L C 2.640 179.561 176.870 0.085 0.000 1.074 69 L CA 1.855 56.754 54.840 0.097 0.000 0.763 69 L CB -0.849 41.243 42.059 0.056 0.000 0.890 69 L HN 0.307 nan 8.230 nan 0.000 0.434 70 H N -0.793 118.304 119.070 0.046 0.000 2.333 70 H HA -0.145 4.407 4.556 -0.007 0.000 0.302 70 H C 1.972 177.296 175.328 -0.007 0.000 1.075 70 H CA 1.596 57.655 56.048 0.017 0.000 1.348 70 H CB 0.106 29.870 29.762 0.003 0.000 1.393 70 H HN 0.238 nan 8.280 nan 0.000 0.509 71 D N -0.556 119.936 120.400 0.153 0.000 2.149 71 D HA -0.144 4.491 4.640 -0.007 0.000 0.198 71 D C 1.268 177.397 176.300 -0.285 0.000 0.990 71 D CA 1.297 55.248 54.000 -0.081 0.000 0.839 71 D CB -0.113 40.587 40.800 -0.167 0.000 0.948 71 D HN 0.596 nan 8.370 nan 0.000 0.460 72 H N -0.766 118.332 119.070 0.047 0.000 2.586 72 H HA 0.462 5.014 4.556 -0.007 0.000 0.273 72 H C 0.507 175.844 175.328 0.015 0.000 0.997 72 H CA 0.498 56.564 56.048 0.030 0.000 1.177 72 H CB 0.513 30.291 29.762 0.027 0.000 1.471 72 H HN -0.011 nan 8.280 nan 0.000 0.538 73 A N 1.619 124.485 122.820 0.078 0.000 2.519 73 A HA -0.193 4.123 4.320 -0.007 0.000 0.297 73 A C 0.324 177.924 177.584 0.027 0.000 1.472 73 A CA 0.112 52.160 52.037 0.017 0.000 0.739 73 A CB -2.375 16.636 19.000 0.018 0.000 1.096 73 A HN 0.248 nan 8.150 nan 0.000 0.414 74 I N 0.824 121.410 120.570 0.026 0.000 2.634 74 I HA 0.083 4.248 4.170 -0.007 0.000 0.284 74 I C 1.125 177.225 176.117 -0.028 0.000 1.124 74 I CA 0.282 61.590 61.300 0.014 0.000 1.417 74 I CB 0.527 38.538 38.000 0.018 0.000 1.396 74 I HN 0.480 nan 8.210 nan 0.000 0.571 75 D N 2.657 123.044 120.400 -0.022 0.000 2.323 75 D HA 0.014 4.650 4.640 -0.007 0.000 0.218 75 D C 0.806 177.068 176.300 -0.063 0.000 0.973 75 D CA 0.990 54.965 54.000 -0.043 0.000 0.890 75 D CB 0.842 41.632 40.800 -0.016 0.000 1.011 75 D HN 0.544 nan 8.370 nan 0.000 0.499 76 T N -0.081 114.447 114.554 -0.043 0.000 2.894 76 T HA 0.478 4.823 4.350 -0.007 0.000 0.309 76 T C -1.726 172.964 174.700 -0.016 0.000 1.208 76 T CA -0.577 61.500 62.100 -0.039 0.000 1.016 76 T CB 1.927 70.767 68.868 -0.046 0.000 1.192 76 T HN -0.304 nan 8.240 nan 0.000 0.491 77 V N 4.643 124.565 119.914 0.013 0.000 2.531 77 V HA 0.572 4.687 4.120 -0.007 0.000 0.301 77 V C -0.420 175.584 176.094 -0.149 0.000 1.034 77 V CA -0.775 61.532 62.300 0.011 0.000 0.865 77 V CB 1.627 33.556 31.823 0.176 0.000 0.995 77 V HN 0.776 nan 8.190 nan 0.000 0.424 78 I N 4.220 124.702 120.570 -0.147 0.000 2.330 78 I HA 0.361 4.527 4.170 -0.007 0.000 0.289 78 I C -0.518 175.438 176.117 -0.269 0.000 1.001 78 I CA -0.556 60.572 61.300 -0.286 0.000 1.193 78 I CB 1.045 38.918 38.000 -0.212 0.000 1.345 78 I HN 0.645 nan 8.210 nan 0.000 0.461 79 H N 6.731 125.482 119.070 -0.532 0.000 2.700 79 H HA 0.357 4.908 4.556 -0.008 0.000 0.269 79 H C -0.390 174.825 175.328 -0.188 0.000 1.222 79 H CA -0.780 55.123 56.048 -0.241 0.000 1.254 79 H CB 0.319 29.991 29.762 -0.151 0.000 1.413 79 H HN 0.449 nan 8.280 nan 0.000 0.507 80 F N 2.171 122.078 119.950 -0.072 0.000 2.714 80 F HA 0.340 4.862 4.527 -0.007 0.000 0.294 80 F C 1.676 177.396 175.800 -0.132 0.000 1.120 80 F CA 0.387 58.320 58.000 -0.112 0.000 1.398 80 F CB -0.047 38.932 39.000 -0.035 0.000 1.120 80 F HN 0.532 nan 8.300 nan 0.000 0.589 81 A N 0.852 123.717 122.820 0.074 0.000 2.520 81 A HA 0.513 4.829 4.320 -0.007 0.000 0.245 81 A C 0.735 178.341 177.584 0.037 0.000 1.072 81 A CA 0.960 53.061 52.037 0.106 0.000 0.761 81 A CB -0.702 18.428 19.000 0.217 0.000 1.004 81 A HN 0.523 nan 8.150 nan 0.000 0.499 82 G N 0.258 109.104 108.800 0.076 0.000 2.341 82 G HA2 0.410 4.366 3.960 -0.007 0.000 0.293 82 G HA3 0.410 4.366 3.960 -0.007 0.000 0.293 82 G C -1.329 173.588 174.900 0.028 0.000 1.298 82 G CA -0.955 44.184 45.100 0.065 0.000 0.868 82 G HN 0.802 nan 8.290 nan 0.000 0.540 83 L N 0.221 121.412 121.223 -0.054 0.000 2.322 83 L HA 0.600 4.936 4.340 -0.007 0.000 0.279 83 L C 0.871 177.840 176.870 0.165 0.000 1.036 83 L CA -0.741 54.003 54.840 -0.162 0.000 0.807 83 L CB 2.014 43.555 42.059 -0.862 0.000 1.226 83 L HN 0.933 nan 8.230 nan 0.000 0.433 84 K N 0.605 121.099 120.400 0.158 0.000 2.520 84 K HA 0.385 4.701 4.320 -0.007 0.000 0.206 84 K C 0.050 176.450 176.600 -0.333 0.000 1.122 84 K CA -0.341 55.838 56.287 -0.179 0.000 1.045 84 K CB 0.988 33.378 32.500 -0.183 0.000 0.932 84 K HN 0.426 nan 8.250 nan 0.000 0.571 85 A N 1.587 124.436 122.820 0.049 0.000 2.395 85 A HA 0.290 4.606 4.320 -0.007 0.000 0.286 85 A C 1.297 178.719 177.584 -0.269 0.000 1.193 85 A CA -0.563 51.425 52.037 -0.082 0.000 0.852 85 A CB 0.137 19.158 19.000 0.035 0.000 1.118 85 A HN 0.090 nan 8.150 nan 0.000 0.524 86 V N 4.112 123.841 119.914 -0.308 0.000 2.233 86 V HA -0.269 3.846 4.120 -0.007 0.000 0.247 86 V C 2.805 178.785 176.094 -0.191 0.000 1.050 86 V CA 2.783 64.944 62.300 -0.231 0.000 1.010 86 V CB -1.332 30.424 31.823 -0.113 0.000 0.637 86 V HN 0.960 nan 8.190 nan 0.000 0.444 87 G N -0.889 107.834 108.800 -0.128 0.000 2.440 87 G HA2 -0.314 3.641 3.960 -0.007 0.000 0.218 87 G HA3 -0.314 3.641 3.960 -0.007 0.000 0.218 87 G C 1.550 176.375 174.900 -0.125 0.000 1.154 87 G CA 0.975 46.013 45.100 -0.103 0.000 0.767 87 G HN 0.608 nan 8.290 nan 0.000 0.552 88 E N 0.951 121.074 120.200 -0.129 0.000 2.153 88 E HA -0.171 4.175 4.350 -0.007 0.000 0.194 88 E C 2.632 179.084 176.600 -0.247 0.000 0.988 88 E CA 1.393 57.735 56.400 -0.097 0.000 0.811 88 E CB -0.208 29.503 29.700 0.018 0.000 0.746 88 E HN 0.510 nan 8.360 nan 0.000 0.466 89 S N -0.316 115.012 115.700 -0.620 0.000 2.400 89 S HA -0.129 4.336 4.470 -0.007 0.000 0.232 89 S C 2.011 176.394 174.600 -0.361 0.000 1.025 89 S CA 1.302 58.923 58.200 -0.966 0.000 0.993 89 S CB -0.336 62.132 63.200 -1.220 0.000 0.808 89 S HN 0.185 nan 8.310 nan 0.000 0.478 90 V N 1.490 121.277 119.914 -0.213 0.000 2.453 90 V HA -0.059 4.056 4.120 -0.007 0.000 0.247 90 V C 2.824 178.889 176.094 -0.049 0.000 1.048 90 V CA 1.609 63.852 62.300 -0.096 0.000 1.049 90 V CB -0.621 31.161 31.823 -0.068 0.000 0.672 90 V HN 0.494 nan 8.190 nan 0.000 0.457 91 Q N 0.167 119.937 119.800 -0.050 0.000 2.269 91 Q HA 0.064 4.400 4.340 -0.007 0.000 0.201 91 Q C 0.890 176.907 176.000 0.027 0.000 0.946 91 Q CA 0.781 56.582 55.803 -0.004 0.000 0.877 91 Q CB 0.124 28.864 28.738 0.004 0.000 0.963 91 Q HN 0.544 nan 8.270 nan 0.000 0.472 92 K N 1.047 121.467 120.400 0.033 0.000 2.954 92 K HA 0.203 4.519 4.320 -0.007 0.000 0.171 92 K C -2.029 174.665 176.600 0.157 0.000 1.079 92 K CA -1.242 55.111 56.287 0.111 0.000 0.908 92 K CB 1.578 34.185 32.500 0.179 0.000 1.142 92 K HN -0.115 nan 8.250 nan 0.000 0.613 93 P HA -0.186 nan 4.420 nan 0.000 0.215 93 P C 1.350 178.808 177.300 0.263 0.000 1.157 93 P CA 1.124 64.312 63.100 0.147 0.000 0.868 93 P CB 0.251 32.071 31.700 0.199 0.000 0.788 94 L N -0.178 121.196 121.223 0.252 0.000 2.042 94 L HA -0.170 4.165 4.340 -0.007 0.000 0.210 94 L C 2.751 179.747 176.870 0.210 0.000 1.076 94 L CA 1.702 56.691 54.840 0.249 0.000 0.749 94 L CB -1.114 41.041 42.059 0.161 0.000 0.893 94 L HN 0.043 nan 8.230 nan 0.000 0.432 95 E N -0.639 119.668 120.200 0.178 0.000 2.110 95 E HA -0.226 4.120 4.350 -0.007 0.000 0.193 95 E C 2.165 178.776 176.600 0.020 0.000 0.988 95 E CA 1.358 57.818 56.400 0.099 0.000 0.804 95 E CB -0.046 29.712 29.700 0.097 0.000 0.745 95 E HN 0.455 nan 8.360 nan 0.000 0.458 96 Y N -0.655 119.648 120.300 0.006 0.000 2.163 96 Y HA -0.227 4.319 4.550 -0.007 0.000 0.288 96 Y C 2.053 177.920 175.900 -0.056 0.000 1.136 96 Y CA 1.398 59.466 58.100 -0.053 0.000 1.147 96 Y CB -0.469 37.891 38.460 -0.166 0.000 0.987 96 Y HN 0.128 nan 8.280 nan 0.000 0.509 97 Y N -0.407 120.014 120.300 0.201 0.000 2.224 97 Y HA -0.232 4.313 4.550 -0.007 0.000 0.289 97 Y C 2.276 178.219 175.900 0.072 0.000 1.146 97 Y CA 1.488 59.657 58.100 0.114 0.000 1.182 97 Y CB -0.712 37.796 38.460 0.080 0.000 0.983 97 Y HN 0.143 nan 8.280 nan 0.000 0.524 98 D N -0.355 120.162 120.400 0.195 0.000 2.084 98 D HA -0.168 4.468 4.640 -0.007 0.000 0.196 98 D C 1.800 178.148 176.300 0.081 0.000 0.985 98 D CA 1.483 55.552 54.000 0.115 0.000 0.826 98 D CB -0.287 40.564 40.800 0.084 0.000 0.978 98 D HN 0.176 nan 8.370 nan 0.000 0.456 99 N N -0.207 118.515 118.700 0.038 0.000 2.244 99 N HA -0.097 4.639 4.740 -0.007 0.000 0.183 99 N C 1.251 176.812 175.510 0.086 0.000 1.016 99 N CA 0.780 53.847 53.050 0.029 0.000 0.866 99 N CB -0.084 38.366 38.487 -0.063 0.000 0.980 99 N HN 0.231 nan 8.380 nan 0.000 0.430 100 N N 0.267 119.025 118.700 0.097 0.000 2.258 100 N HA -0.003 4.732 4.740 -0.007 0.000 0.183 100 N C 2.001 177.613 175.510 0.170 0.000 1.029 100 N CA 0.515 53.661 53.050 0.159 0.000 0.857 100 N CB -0.566 38.005 38.487 0.141 0.000 1.008 100 N HN -0.062 nan 8.380 nan 0.000 0.433 101 V N 1.658 121.668 119.914 0.160 0.000 2.255 101 V HA -0.118 3.998 4.120 -0.007 0.000 0.243 101 V C 2.084 178.220 176.094 0.071 0.000 1.038 101 V CA 1.608 63.980 62.300 0.120 0.000 1.008 101 V CB -0.722 31.200 31.823 0.164 0.000 0.645 101 V HN 0.293 nan 8.190 nan 0.000 0.449 102 N N 1.000 119.748 118.700 0.080 0.000 2.188 102 N HA -0.088 4.648 4.740 -0.007 0.000 0.184 102 N C 1.825 177.361 175.510 0.043 0.000 1.018 102 N CA 1.606 54.682 53.050 0.043 0.000 0.858 102 N CB -0.537 37.976 38.487 0.045 0.000 0.989 102 N HN 0.376 nan 8.380 nan 0.000 0.426 103 G N -0.865 107.984 108.800 0.082 0.000 2.491 103 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.218 103 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.218 103 G C 1.504 176.460 174.900 0.093 0.000 1.180 103 G CA 1.588 46.751 45.100 0.105 0.000 0.774 103 G HN 0.392 nan 8.290 nan 0.000 0.562 104 T N 0.932 115.566 114.554 0.133 0.000 2.821 104 T HA -0.080 4.266 4.350 -0.007 0.000 0.267 104 T C 2.231 176.860 174.700 -0.118 0.000 1.046 104 T CA 1.075 63.190 62.100 0.024 0.000 1.139 104 T CB -0.183 68.735 68.868 0.083 0.000 0.871 104 T HN 0.143 nan 8.240 nan 0.000 0.454 105 L N 1.338 122.509 121.223 -0.086 0.000 2.131 105 L HA -0.020 4.316 4.340 -0.007 0.000 0.210 105 L C 2.355 179.163 176.870 -0.105 0.000 1.092 105 L CA 1.646 56.411 54.840 -0.124 0.000 0.759 105 L CB -0.364 41.643 42.059 -0.087 0.000 0.903 105 L HN 0.003 nan 8.230 nan 0.000 0.435 106 R N -0.721 119.742 120.500 -0.061 0.000 2.073 106 R HA -0.076 4.260 4.340 -0.007 0.000 0.229 106 R C 2.175 178.445 176.300 -0.050 0.000 1.120 106 R CA 1.448 57.523 56.100 -0.042 0.000 0.967 106 R CB -1.113 29.180 30.300 -0.012 0.000 0.862 106 R HN 0.360 nan 8.270 nan 0.000 0.436 107 L N 2.113 123.293 121.223 -0.072 0.000 1.989 107 L HA -0.128 4.208 4.340 -0.007 0.000 0.211 107 L C 2.277 179.096 176.870 -0.085 0.000 1.071 107 L CA 1.639 56.432 54.840 -0.077 0.000 0.749 107 L CB -0.598 41.366 42.059 -0.159 0.000 0.890 107 L HN 0.205 nan 8.230 nan 0.000 0.431 108 I N -3.969 116.491 120.570 -0.183 0.000 2.493 108 I HA -0.117 4.049 4.170 -0.007 0.000 0.254 108 I C 2.116 178.189 176.117 -0.073 0.000 1.160 108 I CA 1.252 62.443 61.300 -0.182 0.000 1.445 108 I CB -0.708 37.023 38.000 -0.448 0.000 1.086 108 I HN 0.115 nan 8.210 nan 0.000 0.433 109 S N 1.595 117.242 115.700 -0.088 0.000 2.387 109 S HA 0.045 4.511 4.470 -0.007 0.000 0.226 109 S C 2.327 176.932 174.600 0.008 0.000 1.026 109 S CA 1.237 59.408 58.200 -0.048 0.000 0.972 109 S CB -0.250 62.919 63.200 -0.052 0.000 0.814 109 S HN 0.675 nan 8.310 nan 0.000 0.477 110 A N 1.464 124.292 122.820 0.012 0.000 1.933 110 A HA -0.039 4.277 4.320 -0.007 0.000 0.218 110 A C 2.116 179.738 177.584 0.065 0.000 1.175 110 A CA 1.304 53.365 52.037 0.040 0.000 0.628 110 A CB -0.584 18.436 19.000 0.034 0.000 0.814 110 A HN 0.452 nan 8.150 nan 0.000 0.444 111 M N -1.256 118.391 119.600 0.079 0.000 2.108 111 M HA -0.162 4.313 4.480 -0.007 0.000 0.261 111 M C 2.407 178.782 176.300 0.125 0.000 1.066 111 M CA 1.262 56.616 55.300 0.091 0.000 1.107 111 M CB -0.283 32.420 32.600 0.171 0.000 1.356 111 M HN 0.261 nan 8.290 nan 0.000 0.406 112 R N 0.165 120.794 120.500 0.215 0.000 2.083 112 R HA -0.098 4.238 4.340 -0.007 0.000 0.237 112 R C 2.227 178.594 176.300 0.113 0.000 1.137 112 R CA 1.816 58.049 56.100 0.221 0.000 0.951 112 R CB -1.140 29.242 30.300 0.137 0.000 0.851 112 R HN 0.436 nan 8.270 nan 0.000 0.434 113 A N 0.719 123.591 122.820 0.087 0.000 1.940 113 A HA -0.077 4.238 4.320 -0.007 0.000 0.219 113 A C 2.034 179.684 177.584 0.110 0.000 1.176 113 A CA 1.892 53.979 52.037 0.084 0.000 0.631 113 A CB -0.352 18.692 19.000 0.075 0.000 0.814 113 A HN 0.361 nan 8.150 nan 0.000 0.446 114 A N -0.900 121.966 122.820 0.078 0.000 2.345 114 A HA 0.273 4.589 4.320 -0.007 0.000 0.225 114 A C 0.543 178.042 177.584 -0.141 0.000 1.243 114 A CA 0.370 52.392 52.037 -0.024 0.000 0.875 114 A CB -0.385 18.586 19.000 -0.049 0.000 0.929 114 A HN 0.585 nan 8.150 nan 0.000 0.502 115 N N -0.781 117.885 118.700 -0.058 0.000 2.754 115 N HA -0.125 4.611 4.740 -0.007 0.000 0.248 115 N C -0.447 174.960 175.510 -0.171 0.000 1.093 115 N CA 0.974 53.971 53.050 -0.088 0.000 0.699 115 N CB -1.930 36.514 38.487 -0.073 0.000 1.016 115 N HN 0.265 nan 8.380 nan 0.000 0.552 116 V N 0.674 120.463 119.914 -0.207 0.000 2.407 116 V HA 0.283 4.398 4.120 -0.007 0.000 0.278 116 V C 1.168 176.869 176.094 -0.655 0.000 1.037 116 V CA -0.242 61.877 62.300 -0.301 0.000 0.900 116 V CB 1.692 33.397 31.823 -0.196 0.000 0.983 116 V HN 0.371 nan 8.190 nan 0.000 0.459 117 K N 1.729 121.669 120.400 -0.767 0.000 2.706 117 K HA 0.406 4.722 4.320 -0.007 0.000 0.203 117 K C -0.228 175.883 176.600 -0.814 0.000 1.102 117 K CA -0.446 54.999 56.287 -1.402 0.000 1.058 117 K CB 0.419 32.285 32.500 -1.057 0.000 0.779 117 K HN 0.445 nan 8.250 nan 0.000 0.483 118 N N 1.389 119.830 118.700 -0.431 0.000 2.399 118 N HA 0.375 5.110 4.740 -0.007 0.000 0.280 118 N C -1.936 173.621 175.510 0.078 0.000 1.008 118 N CA -0.359 52.628 53.050 -0.105 0.000 0.894 118 N CB 1.286 39.730 38.487 -0.072 0.000 1.273 118 N HN 0.166 nan 8.380 nan 0.000 0.486 119 F N 2.003 121.969 119.950 0.026 0.000 2.588 119 F HA 0.621 5.144 4.527 -0.007 0.000 0.310 119 F C -1.150 174.726 175.800 0.128 0.000 1.082 119 F CA -0.868 57.194 58.000 0.103 0.000 0.929 119 F CB 1.492 40.637 39.000 0.243 0.000 1.254 119 F HN 0.260 nan 8.300 nan 0.000 0.455 120 I N 5.887 126.236 120.570 -0.368 0.000 2.447 120 I HA 0.290 4.455 4.170 -0.007 0.000 0.287 120 I C -1.556 174.300 176.117 -0.434 0.000 1.023 120 I CA -0.752 60.392 61.300 -0.259 0.000 1.083 120 I CB 1.802 39.692 38.000 -0.183 0.000 1.245 120 I HN 0.419 nan 8.210 nan 0.000 0.434 121 F N 4.974 124.736 119.950 -0.314 0.000 2.469 121 F HA 0.455 4.978 4.527 -0.008 0.000 0.332 121 F C 0.169 175.836 175.800 -0.221 0.000 1.103 121 F CA -0.658 57.195 58.000 -0.244 0.000 0.979 121 F CB 1.871 40.911 39.000 0.067 0.000 1.137 121 F HN 0.282 nan 8.300 nan 0.000 0.463 122 S N 4.335 119.472 115.700 -0.940 0.000 2.498 122 S HA 0.230 4.696 4.470 -0.007 0.000 0.314 122 S C 0.163 173.833 174.600 -1.551 0.000 1.141 122 S CA -0.175 57.406 58.200 -1.032 0.000 1.087 122 S CB 0.084 62.948 63.200 -0.559 0.000 1.178 122 S HN 0.708 nan 8.310 nan 0.000 0.533 123 S N 2.561 117.524 115.700 -1.229 0.000 2.623 123 S HA 0.789 5.255 4.470 -0.007 0.000 0.287 123 S C -0.094 174.108 174.600 -0.663 0.000 1.123 123 S CA -0.552 57.141 58.200 -0.846 0.000 1.016 123 S CB 1.454 64.423 63.200 -0.385 0.000 1.233 123 S HN 0.554 nan 8.310 nan 0.000 0.512 124 S N -1.237 114.242 115.700 -0.368 0.000 2.550 124 S HA 0.619 5.085 4.470 -0.007 0.000 0.270 124 S C 0.357 174.817 174.600 -0.233 0.000 1.145 124 S CA 0.008 58.072 58.200 -0.227 0.000 0.852 124 S CB 1.064 64.185 63.200 -0.131 0.000 1.119 124 S HN 1.082 nan 8.310 nan 0.000 0.465 125 A N 2.228 124.861 122.820 -0.311 0.000 2.178 125 A HA 0.019 4.335 4.320 -0.007 0.000 0.218 125 A C 2.046 179.554 177.584 -0.127 0.000 1.157 125 A CA 2.222 54.090 52.037 -0.281 0.000 0.689 125 A CB -1.223 17.264 19.000 -0.855 0.000 0.787 125 A HN 0.935 nan 8.150 nan 0.000 0.465 126 T N -0.182 114.286 114.554 -0.143 0.000 2.849 126 T HA -0.137 4.209 4.350 -0.007 0.000 0.270 126 T C 1.806 176.393 174.700 -0.189 0.000 1.066 126 T CA 2.064 64.093 62.100 -0.119 0.000 1.130 126 T CB -0.821 68.028 68.868 -0.032 0.000 0.864 126 T HN 0.766 nan 8.240 nan 0.000 0.481 127 V N -1.170 118.575 119.914 -0.281 0.000 2.867 127 V HA -0.089 4.026 4.120 -0.007 0.000 0.260 127 V C 1.972 177.821 176.094 -0.408 0.000 1.099 127 V CA 1.373 63.467 62.300 -0.344 0.000 1.122 127 V CB -1.526 30.061 31.823 -0.393 0.000 0.708 127 V HN 0.535 nan 8.190 nan 0.000 0.490 128 Y N 2.441 122.551 120.300 -0.315 0.000 2.439 128 Y HA 0.400 4.945 4.550 -0.008 0.000 0.292 128 Y C 2.061 177.739 175.900 -0.371 0.000 1.130 128 Y CA 0.733 58.568 58.100 -0.442 0.000 1.254 128 Y CB -0.819 37.026 38.460 -1.024 0.000 1.000 128 Y HN 0.616 nan 8.280 nan 0.000 0.554 129 G N 0.197 108.899 108.800 -0.163 0.000 2.598 129 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.244 129 G HA3 -0.341 3.615 3.960 -0.007 0.000 0.244 129 G C -0.613 174.235 174.900 -0.085 0.000 1.302 129 G CA -0.078 44.957 45.100 -0.108 0.000 0.903 129 G HN 0.252 nan 8.290 nan 0.000 0.575 130 D N 0.842 121.219 120.400 -0.038 0.000 2.551 130 D HA 0.435 5.071 4.640 -0.007 0.000 0.223 130 D C 0.518 176.818 176.300 -0.001 0.000 1.144 130 D CA 0.091 54.094 54.000 0.005 0.000 1.025 130 D CB 0.159 40.968 40.800 0.015 0.000 1.085 130 D HN 0.542 nan 8.370 nan 0.000 0.506 131 Q N 3.574 123.384 119.800 0.017 0.000 2.368 131 Q HA 0.343 4.679 4.340 -0.007 0.000 0.256 131 Q C -1.976 174.101 176.000 0.128 0.000 0.980 131 Q CA -1.815 53.997 55.803 0.014 0.000 0.887 131 Q CB 1.732 30.405 28.738 -0.108 0.000 1.221 131 Q HN 0.129 nan 8.270 nan 0.000 0.458 132 P HA -0.092 nan 4.420 nan 0.000 0.223 132 P C -0.732 176.580 177.300 0.021 0.000 1.151 132 P CA 0.909 64.027 63.100 0.030 0.000 0.787 132 P CB 0.298 31.994 31.700 -0.007 0.000 0.788 133 K N 1.831 122.232 120.400 0.001 0.000 2.292 133 K HA 0.322 4.638 4.320 -0.007 0.000 0.290 133 K C 0.467 177.198 176.600 0.218 0.000 1.083 133 K CA -0.178 56.128 56.287 0.031 0.000 0.918 133 K CB 0.324 32.704 32.500 -0.201 0.000 1.089 133 K HN 0.217 nan 8.250 nan 0.000 0.473 134 I N 0.506 121.064 120.570 -0.020 0.000 2.730 134 I HA 0.555 4.721 4.170 -0.007 0.000 0.298 134 I C -2.538 173.340 176.117 -0.398 0.000 1.089 134 I CA -2.767 58.318 61.300 -0.357 0.000 1.041 134 I CB 1.981 39.508 38.000 -0.788 0.000 1.235 134 I HN 0.326 nan 8.210 nan 0.000 0.423 135 P HA 0.215 nan 4.420 nan 0.000 0.273 135 P C -1.375 175.727 177.300 -0.329 0.000 1.250 135 P CA 0.165 62.826 63.100 -0.732 0.000 0.793 135 P CB 0.350 31.766 31.700 -0.473 0.000 1.011 136 Y N -0.814 119.207 120.300 -0.465 0.000 2.304 136 Y HA 0.343 4.889 4.550 -0.007 0.000 0.328 136 Y C 0.674 176.063 175.900 -0.852 0.000 1.123 136 Y CA -0.921 56.743 58.100 -0.726 0.000 1.218 136 Y CB 0.631 38.582 38.460 -0.848 0.000 1.207 136 Y HN -0.029 nan 8.280 nan 0.000 0.495 137 V N 3.358 122.523 119.914 -1.248 0.000 2.656 137 V HA 0.215 4.330 4.120 -0.007 0.000 0.307 137 V C 0.428 176.302 176.094 -0.367 0.000 1.051 137 V CA -1.024 60.824 62.300 -0.753 0.000 0.893 137 V CB 1.913 33.266 31.823 -0.783 0.000 0.999 137 V HN 0.686 nan 8.190 nan 0.000 0.426 138 E N 1.473 121.653 120.200 -0.035 0.000 2.333 138 E HA -0.178 4.168 4.350 -0.007 0.000 0.200 138 E C 1.977 178.631 176.600 0.090 0.000 1.010 138 E CA 1.434 57.902 56.400 0.115 0.000 0.841 138 E CB -0.072 29.664 29.700 0.061 0.000 0.757 138 E HN 0.849 nan 8.360 nan 0.000 0.508 139 S N -0.166 115.560 115.700 0.042 0.000 2.527 139 S HA 0.012 4.478 4.470 -0.007 0.000 0.222 139 S C 0.467 175.222 174.600 0.259 0.000 0.985 139 S CA -0.264 58.004 58.200 0.112 0.000 0.921 139 S CB -0.141 63.116 63.200 0.096 0.000 0.772 139 S HN -0.042 nan 8.310 nan 0.000 0.529 140 F N 3.951 123.965 119.950 0.107 0.000 2.506 140 F HA 0.452 4.975 4.527 -0.005 0.000 0.351 140 F C -1.881 173.967 175.800 0.081 0.000 1.136 140 F CA -3.151 54.900 58.000 0.085 0.000 1.298 140 F CB -0.483 38.565 39.000 0.080 0.000 1.145 140 F HN 0.081 nan 8.300 nan 0.000 0.593 141 P HA 0.149 nan 4.420 nan 0.000 0.274 141 P C -0.301 177.036 177.300 0.062 0.000 1.231 141 P CA -0.374 62.773 63.100 0.078 0.000 0.790 141 P CB 0.405 32.113 31.700 0.015 0.000 0.951 142 T N -0.904 113.635 114.554 -0.025 0.000 2.802 142 T HA 0.496 4.841 4.350 -0.007 0.000 0.305 142 T C 0.782 175.435 174.700 -0.078 0.000 1.053 142 T CA -0.088 61.952 62.100 -0.100 0.000 1.058 142 T CB 0.458 69.219 68.868 -0.177 0.000 0.988 142 T HN 0.534 nan 8.240 nan 0.000 0.539 143 G N -0.340 108.399 108.800 -0.102 0.000 3.135 143 G HA2 0.595 4.550 3.960 -0.007 0.000 0.159 143 G HA3 0.595 4.550 3.960 -0.007 0.000 0.159 143 G C -0.974 173.878 174.900 -0.080 0.000 1.244 143 G CA -0.808 44.244 45.100 -0.080 0.000 0.965 143 G HN 0.818 nan 8.290 nan 0.000 0.599 144 T N 2.625 117.141 114.554 -0.064 0.000 2.934 144 T HA 0.517 4.863 4.350 -0.007 0.000 0.328 144 T C -2.658 172.016 174.700 -0.044 0.000 1.068 144 T CA -0.628 61.442 62.100 -0.051 0.000 1.018 144 T CB 1.670 70.517 68.868 -0.034 0.000 1.009 144 T HN 0.184 nan 8.240 nan 0.000 0.471 145 P HA 0.133 nan 4.420 nan 0.000 0.266 145 P C 0.730 178.024 177.300 -0.010 0.000 1.195 145 P CA -0.209 62.866 63.100 -0.042 0.000 0.768 145 P CB 0.698 32.356 31.700 -0.070 0.000 0.838 146 Q N 0.052 119.856 119.800 0.006 0.000 2.425 146 Q HA 0.052 4.388 4.340 -0.007 0.000 0.204 146 Q C 0.633 176.645 176.000 0.020 0.000 0.933 146 Q CA 0.665 56.478 55.803 0.016 0.000 0.939 146 Q CB -0.051 28.700 28.738 0.022 0.000 1.044 146 Q HN 0.622 nan 8.270 nan 0.000 0.513 147 S N -1.524 114.188 115.700 0.021 0.000 2.638 147 S HA 0.497 4.962 4.470 -0.007 0.000 0.302 147 S C -2.302 172.291 174.600 -0.013 0.000 1.096 147 S CA -1.469 56.736 58.200 0.009 0.000 0.953 147 S CB 2.371 65.586 63.200 0.024 0.000 1.107 147 S HN -0.271 nan 8.310 nan 0.000 0.503 148 P HA -0.028 nan 4.420 nan 0.000 0.218 148 P C 1.178 178.318 177.300 -0.266 0.000 1.149 148 P CA 0.776 63.745 63.100 -0.218 0.000 0.817 148 P CB -0.114 31.388 31.700 -0.331 0.000 0.785 149 F N 0.792 120.582 119.950 -0.268 0.000 2.075 149 F HA -0.055 4.468 4.527 -0.007 0.000 0.297 149 F C 2.204 177.974 175.800 -0.050 0.000 1.113 149 F CA 2.160 60.088 58.000 -0.120 0.000 1.218 149 F CB -1.114 37.820 39.000 -0.111 0.000 0.984 149 F HN -0.136 nan 8.300 nan 0.000 0.472 150 G N 0.099 108.755 108.800 -0.240 0.000 2.422 150 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.218 150 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.218 150 G C 1.700 176.447 174.900 -0.255 0.000 1.140 150 G CA 0.636 45.521 45.100 -0.358 0.000 0.775 150 G HN 0.358 nan 8.290 nan 0.000 0.545 151 K N 0.891 121.219 120.400 -0.120 0.000 2.097 151 K HA -0.069 4.247 4.320 -0.007 0.000 0.205 151 K C 2.981 179.595 176.600 0.024 0.000 1.050 151 K CA 1.319 57.602 56.287 -0.007 0.000 0.938 151 K CB -0.107 32.481 32.500 0.147 0.000 0.718 151 K HN 0.440 nan 8.250 nan 0.000 0.442 152 S N 1.152 116.832 115.700 -0.034 0.000 2.399 152 S HA -0.121 4.345 4.470 -0.007 0.000 0.231 152 S C 1.812 176.402 174.600 -0.017 0.000 1.022 152 S CA 0.934 59.154 58.200 0.033 0.000 0.983 152 S CB -0.060 63.123 63.200 -0.029 0.000 0.803 152 S HN 0.089 nan 8.310 nan 0.000 0.480 153 K N 0.893 121.187 120.400 -0.175 0.000 2.062 153 K HA 0.149 4.464 4.320 -0.007 0.000 0.205 153 K C 2.117 178.716 176.600 -0.002 0.000 1.051 153 K CA 0.858 57.097 56.287 -0.080 0.000 0.941 153 K CB -0.987 31.316 32.500 -0.329 0.000 0.719 153 K HN 0.432 nan 8.250 nan 0.000 0.440 154 L N 1.077 122.250 121.223 -0.083 0.000 2.056 154 L HA -0.014 4.322 4.340 -0.007 0.000 0.207 154 L C 2.182 179.022 176.870 -0.050 0.000 1.078 154 L CA 1.452 56.246 54.840 -0.078 0.000 0.749 154 L CB -0.422 41.576 42.059 -0.101 0.000 0.901 154 L HN 0.101 nan 8.230 nan 0.000 0.433 155 M N -1.792 117.794 119.600 -0.024 0.000 2.149 155 M HA -0.218 4.258 4.480 -0.007 0.000 0.261 155 M C 2.059 178.319 176.300 -0.067 0.000 1.064 155 M CA 1.614 56.897 55.300 -0.028 0.000 1.102 155 M CB -0.325 32.291 32.600 0.027 0.000 1.369 155 M HN 0.167 nan 8.290 nan 0.000 0.408 156 V N 0.178 120.052 119.914 -0.066 0.000 2.358 156 V HA -0.236 3.880 4.120 -0.007 0.000 0.246 156 V C 2.052 177.991 176.094 -0.259 0.000 1.047 156 V CA 1.783 63.958 62.300 -0.209 0.000 1.035 156 V CB -0.694 30.925 31.823 -0.340 0.000 0.658 156 V HN 0.474 nan 8.190 nan 0.000 0.452 157 E N -0.240 119.890 120.200 -0.116 0.000 2.118 157 E HA -0.281 4.064 4.350 -0.007 0.000 0.195 157 E C 2.330 178.858 176.600 -0.119 0.000 0.992 157 E CA 1.417 57.770 56.400 -0.077 0.000 0.804 157 E CB -0.145 29.547 29.700 -0.013 0.000 0.741 157 E HN 0.677 nan 8.360 nan 0.000 0.458 158 Q N 0.224 119.955 119.800 -0.115 0.000 2.079 158 Q HA -0.120 4.215 4.340 -0.007 0.000 0.200 158 Q C 2.268 178.180 176.000 -0.147 0.000 0.974 158 Q CA 0.951 56.684 55.803 -0.117 0.000 0.840 158 Q CB -0.032 28.647 28.738 -0.100 0.000 0.898 158 Q HN 0.326 nan 8.270 nan 0.000 0.430 159 I N 0.466 120.934 120.570 -0.170 0.000 2.315 159 I HA -0.261 3.904 4.170 -0.007 0.000 0.248 159 I C 2.007 177.966 176.117 -0.263 0.000 1.117 159 I CA 0.873 62.050 61.300 -0.204 0.000 1.404 159 I CB -0.031 37.843 38.000 -0.210 0.000 1.071 159 I HN 0.198 nan 8.210 nan 0.000 0.419 160 L N -0.262 120.795 121.223 -0.277 0.000 2.093 160 L HA -0.178 4.157 4.340 -0.007 0.000 0.208 160 L C 2.543 179.261 176.870 -0.252 0.000 1.085 160 L CA 1.301 55.956 54.840 -0.309 0.000 0.755 160 L CB -0.824 41.096 42.059 -0.233 0.000 0.904 160 L HN 0.230 nan 8.230 nan 0.000 0.435 161 T N -0.980 113.461 114.554 -0.188 0.000 2.708 161 T HA -0.180 4.165 4.350 -0.007 0.000 0.266 161 T C 1.455 176.052 174.700 -0.171 0.000 1.037 161 T CA 1.490 63.496 62.100 -0.156 0.000 1.146 161 T CB -0.199 68.597 68.868 -0.121 0.000 0.865 161 T HN 0.275 nan 8.240 nan 0.000 0.435 162 D N 0.744 121.036 120.400 -0.180 0.000 2.178 162 D HA -0.022 4.613 4.640 -0.007 0.000 0.202 162 D C 1.999 178.164 176.300 -0.225 0.000 0.974 162 D CA 0.429 54.324 54.000 -0.175 0.000 0.841 162 D CB -0.369 40.334 40.800 -0.162 0.000 0.953 162 D HN 0.198 nan 8.370 nan 0.000 0.478 163 L N 0.762 121.799 121.223 -0.311 0.000 2.027 163 L HA -0.129 4.206 4.340 -0.007 0.000 0.206 163 L C 2.086 178.683 176.870 -0.455 0.000 1.074 163 L CA 1.733 56.306 54.840 -0.445 0.000 0.745 163 L CB -0.673 40.995 42.059 -0.653 0.000 0.898 163 L HN -0.091 nan 8.230 nan 0.000 0.433 164 Q N 0.249 119.825 119.800 -0.374 0.000 2.135 164 Q HA -0.300 4.035 4.340 -0.007 0.000 0.204 164 Q C 2.335 178.244 176.000 -0.151 0.000 0.981 164 Q CA 2.148 57.811 55.803 -0.234 0.000 0.856 164 Q CB -0.169 28.490 28.738 -0.130 0.000 0.902 164 Q HN 0.647 nan 8.270 nan 0.000 0.425 165 K N -0.490 119.821 120.400 -0.149 0.000 2.097 165 K HA -0.109 4.207 4.320 -0.007 0.000 0.206 165 K C 1.758 178.299 176.600 -0.099 0.000 1.049 165 K CA 1.283 57.507 56.287 -0.105 0.000 0.933 165 K CB -0.099 32.340 32.500 -0.102 0.000 0.717 165 K HN 0.181 nan 8.250 nan 0.000 0.442 166 A N -0.065 122.673 122.820 -0.138 0.000 2.123 166 A HA 0.020 4.335 4.320 -0.007 0.000 0.214 166 A C 0.417 177.942 177.584 -0.098 0.000 1.152 166 A CA 0.530 52.496 52.037 -0.119 0.000 0.728 166 A CB 0.288 19.200 19.000 -0.147 0.000 0.814 166 A HN 0.285 nan 8.150 nan 0.000 0.464 167 Q N -0.609 119.120 119.800 -0.118 0.000 3.300 167 Q HA 0.182 4.517 4.340 -0.007 0.000 0.271 167 Q C -2.425 173.632 176.000 0.096 0.000 0.926 167 Q CA -1.568 54.230 55.803 -0.008 0.000 0.788 167 Q CB 1.202 29.917 28.738 -0.038 0.000 1.385 167 Q HN 0.312 nan 8.270 nan 0.000 0.424 168 P HA -0.178 nan 4.420 nan 0.000 0.227 168 P C 0.590 177.960 177.300 0.116 0.000 1.145 168 P CA 1.261 64.402 63.100 0.068 0.000 0.769 168 P CB 0.229 31.947 31.700 0.030 0.000 0.769 169 D N -2.880 117.620 120.400 0.167 0.000 2.348 169 D HA -0.101 4.535 4.640 -0.007 0.000 0.211 169 D C 0.315 176.710 176.300 0.159 0.000 0.998 169 D CA -0.163 53.917 54.000 0.133 0.000 0.873 169 D CB -0.788 40.059 40.800 0.079 0.000 0.925 169 D HN 0.095 nan 8.370 nan 0.000 0.524 170 W N 1.509 122.801 121.300 -0.014 0.000 2.190 170 W HA 0.332 4.988 4.660 -0.006 0.000 0.330 170 W C 0.713 177.238 176.519 0.011 0.000 1.299 170 W CA -0.254 57.086 57.345 -0.008 0.000 1.215 170 W CB 0.964 30.398 29.460 -0.043 0.000 1.147 170 W HN -0.248 nan 8.180 nan 0.000 0.563 171 S N 4.687 120.523 115.700 0.228 0.000 2.474 171 S HA 0.685 5.151 4.470 -0.007 0.000 0.321 171 S C -0.915 173.854 174.600 0.282 0.000 1.080 171 S CA -0.579 57.766 58.200 0.243 0.000 1.106 171 S CB -0.237 63.103 63.200 0.233 0.000 0.984 171 S HN 0.332 nan 8.310 nan 0.000 0.464 172 I N 4.040 124.728 120.570 0.196 0.000 2.468 172 I HA 0.474 4.640 4.170 -0.007 0.000 0.285 172 I C -0.082 176.153 176.117 0.198 0.000 1.039 172 I CA -0.803 60.663 61.300 0.276 0.000 1.074 172 I CB 1.827 39.971 38.000 0.241 0.000 1.228 172 I HN 0.713 nan 8.210 nan 0.000 0.436 173 A N 7.903 130.886 122.820 0.272 0.000 2.274 173 A HA 0.781 5.096 4.320 -0.007 0.000 0.309 173 A C -0.572 177.126 177.584 0.189 0.000 1.226 173 A CA -0.403 51.782 52.037 0.247 0.000 0.853 173 A CB 0.487 19.620 19.000 0.221 0.000 1.146 173 A HN 0.720 nan 8.150 nan 0.000 0.518 174 L N 4.027 125.338 121.223 0.147 0.000 2.301 174 L HA 0.333 4.669 4.340 -0.007 0.000 0.278 174 L C -0.770 176.148 176.870 0.079 0.000 1.022 174 L CA -0.186 54.736 54.840 0.138 0.000 0.854 174 L CB 0.784 42.904 42.059 0.103 0.000 1.226 174 L HN 0.568 nan 8.230 nan 0.000 0.429 175 L N 4.565 125.800 121.223 0.021 0.000 2.282 175 L HA 0.376 4.712 4.340 -0.007 0.000 0.287 175 L C 0.323 177.186 176.870 -0.011 0.000 1.075 175 L CA -0.349 54.519 54.840 0.047 0.000 0.839 175 L CB 0.388 42.454 42.059 0.012 0.000 1.219 175 L HN 0.574 nan 8.230 nan 0.000 0.434 176 R N 3.270 123.845 120.500 0.126 0.000 2.220 176 R HA 0.288 4.624 4.340 -0.007 0.000 0.340 176 R C -0.902 175.620 176.300 0.370 0.000 1.076 176 R CA -0.553 55.607 56.100 0.101 0.000 0.920 176 R CB 0.291 30.684 30.300 0.155 0.000 1.062 176 R HN 0.299 nan 8.270 nan 0.000 0.469 177 Y N 2.354 122.715 120.300 0.102 0.000 2.336 177 Y HA 0.112 4.658 4.550 -0.007 0.000 0.331 177 Y C 1.016 176.971 175.900 0.093 0.000 1.211 177 Y CA -1.115 57.105 58.100 0.200 0.000 1.346 177 Y CB 0.121 38.667 38.460 0.144 0.000 1.271 177 Y HN 0.375 nan 8.280 nan 0.000 0.538 178 F N 0.576 120.746 119.950 0.366 0.000 2.491 178 F HA 0.195 4.718 4.527 -0.008 0.000 0.223 178 F C 0.340 176.276 175.800 0.226 0.000 1.222 178 F CA 0.013 58.185 58.000 0.288 0.000 0.954 178 F CB -0.182 38.956 39.000 0.230 0.000 1.085 178 F HN 0.265 nan 8.300 nan 0.000 0.641 179 N N 0.631 119.502 118.700 0.285 0.000 2.696 179 N HA 0.318 5.053 4.740 -0.007 0.000 0.246 179 N C -2.889 172.788 175.510 0.279 0.000 1.057 179 N CA -1.499 51.671 53.050 0.200 0.000 0.867 179 N CB 1.024 39.485 38.487 -0.043 0.000 1.141 179 N HN -0.131 nan 8.380 nan 0.000 0.517 180 P HA 0.088 nan 4.420 nan 0.000 0.267 180 P C -0.422 177.041 177.300 0.271 0.000 1.205 180 P CA -0.184 63.026 63.100 0.184 0.000 0.765 180 P CB 0.867 32.608 31.700 0.068 0.000 0.828 181 V N -0.412 119.614 119.914 0.185 0.000 3.226 181 V HA 0.972 5.088 4.120 -0.007 0.000 0.304 181 V C 0.008 176.076 176.094 -0.044 0.000 1.336 181 V CA -0.345 62.058 62.300 0.172 0.000 1.066 181 V CB 1.237 33.142 31.823 0.137 0.000 1.087 181 V HN 0.935 nan 8.190 nan 0.000 0.451 182 G N -0.554 108.202 108.800 -0.073 0.000 2.631 182 G HA2 0.542 4.497 3.960 -0.007 0.000 0.504 182 G HA3 0.542 4.497 3.960 -0.007 0.000 0.504 182 G C -0.368 174.429 174.900 -0.173 0.000 1.306 182 G CA -0.035 44.854 45.100 -0.353 0.000 0.897 182 G HN 2.826 nan 8.290 nan 0.000 0.520 183 A N -1.445 121.301 122.820 -0.122 0.000 2.581 183 A HA 0.759 5.075 4.320 -0.007 0.000 0.290 183 A C -0.318 177.450 177.584 0.306 0.000 1.119 183 A CA 0.230 52.317 52.037 0.083 0.000 0.670 183 A CB 1.061 20.115 19.000 0.090 0.000 1.280 183 A HN 1.880 nan 8.150 nan 0.000 0.425 184 H N 1.051 120.332 119.070 0.351 0.000 2.928 184 H HA 0.128 4.679 4.556 -0.007 0.000 0.338 184 H C -1.537 173.936 175.328 0.242 0.000 1.047 184 H CA -0.508 55.706 56.048 0.277 0.000 1.435 184 H CB 1.298 31.132 29.762 0.119 0.000 1.428 184 H HN 0.260 nan 8.280 nan 0.000 0.590 185 P HA -0.187 nan 4.420 nan 0.000 0.220 185 P C 1.431 178.926 177.300 0.325 0.000 1.144 185 P CA 1.720 64.884 63.100 0.106 0.000 0.800 185 P CB 0.027 31.683 31.700 -0.073 0.000 0.772 186 S N -1.339 114.670 115.700 0.515 0.000 2.423 186 S HA 0.051 4.516 4.470 -0.007 0.000 0.231 186 S C 1.856 176.666 174.600 0.349 0.000 1.014 186 S CA 0.971 59.431 58.200 0.432 0.000 0.965 186 S CB -1.667 61.740 63.200 0.344 0.000 0.785 186 S HN 0.335 nan 8.310 nan 0.000 0.495 187 G N 0.916 109.932 108.800 0.360 0.000 2.148 187 G HA2 -0.209 3.747 3.960 -0.007 0.000 0.254 187 G HA3 -0.209 3.747 3.960 -0.007 0.000 0.254 187 G C 0.205 175.275 174.900 0.283 0.000 0.981 187 G CA 0.400 45.588 45.100 0.146 0.000 0.670 187 G HN 0.540 nan 8.290 nan 0.000 0.528 188 D N -0.524 120.018 120.400 0.236 0.000 2.433 188 D HA 0.336 4.971 4.640 -0.007 0.000 0.211 188 D C 0.974 177.235 176.300 -0.065 0.000 1.114 188 D CA 0.347 54.431 54.000 0.140 0.000 0.837 188 D CB 0.317 41.175 40.800 0.097 0.000 0.984 188 D HN 0.487 nan 8.370 nan 0.000 0.505 189 M N -0.234 119.243 119.600 -0.205 0.000 2.433 189 M HA 0.540 5.015 4.480 -0.007 0.000 0.290 189 M C -0.664 175.050 176.300 -0.976 0.000 1.173 189 M CA -0.458 54.496 55.300 -0.577 0.000 0.905 189 M CB 2.905 35.261 32.600 -0.407 0.000 1.692 189 M HN 0.051 nan 8.290 nan 0.000 0.462 190 G N 1.256 109.211 108.800 -1.409 0.000 2.341 190 G HA2 0.197 4.153 3.960 -0.007 0.000 0.299 190 G HA3 0.197 4.153 3.960 -0.007 0.000 0.299 190 G C -2.094 172.438 174.900 -0.613 0.000 1.274 190 G CA -0.751 43.602 45.100 -1.246 0.000 0.853 190 G HN 0.670 nan 8.290 nan 0.000 0.493 191 E N -0.102 119.802 120.200 -0.493 0.000 2.289 191 E HA 0.401 4.746 4.350 -0.007 0.000 0.278 191 E C -1.149 175.505 176.600 0.091 0.000 1.032 191 E CA -0.315 55.799 56.400 -0.477 0.000 0.854 191 E CB 1.100 30.114 29.700 -1.143 0.000 1.046 191 E HN 0.281 nan 8.360 nan 0.000 0.409 192 D N 6.171 126.663 120.400 0.154 0.000 2.607 192 D HA 0.273 4.909 4.640 -0.007 0.000 0.318 192 D C -2.415 173.966 176.300 0.134 0.000 1.212 192 D CA -2.006 52.150 54.000 0.259 0.000 0.861 192 D CB 0.647 41.707 40.800 0.434 0.000 1.064 192 D HN 0.253 nan 8.370 nan 0.000 0.500 193 P HA 0.160 nan 4.420 nan 0.000 0.271 193 P C -0.419 176.909 177.300 0.046 0.000 1.218 193 P CA -0.315 62.811 63.100 0.044 0.000 0.780 193 P CB 0.810 32.521 31.700 0.020 0.000 0.901 194 Q N 0.986 120.814 119.800 0.047 0.000 2.271 194 Q HA 0.540 4.876 4.340 -0.007 0.000 0.258 194 Q C 0.939 176.958 176.000 0.033 0.000 0.936 194 Q CA 0.155 55.983 55.803 0.040 0.000 0.909 194 Q CB 1.450 30.215 28.738 0.046 0.000 1.253 194 Q HN 0.888 nan 8.270 nan 0.000 0.440 195 G N 1.991 110.803 108.800 0.021 0.000 2.593 195 G HA2 -0.263 3.693 3.960 -0.007 0.000 0.237 195 G HA3 -0.263 3.693 3.960 -0.007 0.000 0.237 195 G C -0.296 174.616 174.900 0.020 0.000 1.312 195 G CA -0.707 44.407 45.100 0.023 0.000 0.896 195 G HN 0.577 nan 8.290 nan 0.000 0.574 196 I N 3.315 123.910 120.570 0.042 0.000 2.598 196 I HA 0.237 4.403 4.170 -0.007 0.000 0.284 196 I C -1.451 174.721 176.117 0.091 0.000 1.140 196 I CA -1.203 60.139 61.300 0.069 0.000 1.420 196 I CB 0.904 38.977 38.000 0.122 0.000 1.387 196 I HN 0.280 nan 8.210 nan 0.000 0.553 197 P HA 0.193 nan 4.420 nan 0.000 0.276 197 P C -0.544 176.868 177.300 0.187 0.000 1.230 197 P CA -0.230 62.937 63.100 0.111 0.000 0.776 197 P CB 0.656 32.397 31.700 0.068 0.000 0.888 198 N N 1.133 119.909 118.700 0.127 0.000 2.376 198 N HA -0.043 4.692 4.740 -0.007 0.000 0.177 198 N C 0.118 175.713 175.510 0.142 0.000 1.024 198 N CA 0.391 53.519 53.050 0.129 0.000 0.893 198 N CB -0.205 38.323 38.487 0.068 0.000 0.980 198 N HN 0.492 nan 8.380 nan 0.000 0.439 199 N N 0.404 119.179 118.700 0.126 0.000 2.515 199 N HA 0.117 4.853 4.740 -0.007 0.000 0.279 199 N C 0.580 176.163 175.510 0.121 0.000 1.164 199 N CA -0.573 52.555 53.050 0.129 0.000 0.982 199 N CB 1.452 40.011 38.487 0.120 0.000 1.170 199 N HN -0.040 nan 8.380 nan 0.000 0.474 200 L N 1.997 123.281 121.223 0.102 0.000 1.971 200 L HA -0.166 4.169 4.340 -0.007 0.000 0.215 200 L C 2.052 178.914 176.870 -0.014 0.000 1.072 200 L CA 1.828 56.680 54.840 0.021 0.000 0.758 200 L CB -0.557 41.511 42.059 0.015 0.000 0.889 200 L HN 0.743 nan 8.230 nan 0.000 0.433 201 M N -0.093 119.498 119.600 -0.014 0.000 2.082 201 M HA -0.135 4.340 4.480 -0.007 0.000 0.258 201 M C -0.775 175.501 176.300 -0.041 0.000 1.071 201 M CA 2.492 57.771 55.300 -0.035 0.000 1.103 201 M CB -1.364 31.248 32.600 0.019 0.000 1.307 201 M HN 0.160 nan 8.290 nan 0.000 0.409 202 P HA -0.196 nan 4.420 nan 0.000 0.216 202 P C 1.314 178.592 177.300 -0.036 0.000 1.150 202 P CA 1.532 64.632 63.100 0.001 0.000 0.837 202 P CB -0.517 31.186 31.700 0.004 0.000 0.786 203 Y N 0.698 120.940 120.300 -0.096 0.000 2.145 203 Y HA -0.158 4.388 4.550 -0.007 0.000 0.286 203 Y C 2.468 178.253 175.900 -0.191 0.000 1.145 203 Y CA 1.325 59.360 58.100 -0.109 0.000 1.148 203 Y CB -1.057 37.349 38.460 -0.091 0.000 0.981 203 Y HN -0.239 nan 8.280 nan 0.000 0.507 204 I N -0.305 120.232 120.570 -0.055 0.000 2.208 204 I HA -0.401 3.765 4.170 -0.007 0.000 0.245 204 I C 2.601 178.368 176.117 -0.582 0.000 1.097 204 I CA 1.365 62.462 61.300 -0.339 0.000 1.363 204 I CB -0.716 36.949 38.000 -0.560 0.000 1.051 204 I HN 0.324 nan 8.210 nan 0.000 0.413 205 A N -0.060 122.426 122.820 -0.557 0.000 1.933 205 A HA -0.257 4.058 4.320 -0.007 0.000 0.218 205 A C 2.225 179.776 177.584 -0.055 0.000 1.175 205 A CA 1.540 53.415 52.037 -0.271 0.000 0.628 205 A CB -0.560 18.481 19.000 0.070 0.000 0.814 205 A HN 0.501 nan 8.150 nan 0.000 0.444 206 Q N -0.643 119.062 119.800 -0.158 0.000 2.230 206 Q HA -0.054 4.281 4.340 -0.007 0.000 0.202 206 Q C 2.025 177.924 176.000 -0.169 0.000 0.963 206 Q CA 1.265 56.962 55.803 -0.178 0.000 0.866 206 Q CB -0.170 28.386 28.738 -0.304 0.000 0.931 206 Q HN 0.531 nan 8.270 nan 0.000 0.452 207 V N 0.561 120.364 119.914 -0.185 0.000 2.379 207 V HA -0.182 3.934 4.120 -0.007 0.000 0.245 207 V C 2.183 178.253 176.094 -0.040 0.000 1.044 207 V CA 1.695 63.936 62.300 -0.098 0.000 1.036 207 V CB -0.652 31.149 31.823 -0.037 0.000 0.664 207 V HN 0.335 nan 8.190 nan 0.000 0.453 208 A N -0.665 122.133 122.820 -0.037 0.000 1.930 208 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 208 A C 2.344 180.052 177.584 0.205 0.000 1.175 208 A CA 1.704 53.761 52.037 0.034 0.000 0.627 208 A CB -0.575 18.432 19.000 0.012 0.000 0.815 208 A HN 0.312 nan 8.150 nan 0.000 0.443 209 V N -0.708 119.370 119.914 0.274 0.000 3.141 209 V HA 0.204 4.319 4.120 -0.007 0.000 0.265 209 V C 1.603 177.761 176.094 0.107 0.000 1.126 209 V CA 1.758 64.211 62.300 0.256 0.000 1.141 209 V CB -0.326 31.583 31.823 0.143 0.000 0.743 209 V HN 1.242 nan 8.190 nan 0.000 0.492 210 G N -0.047 108.787 108.800 0.057 0.000 2.159 210 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.227 210 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.227 210 G C 0.911 175.802 174.900 -0.014 0.000 0.986 210 G CA 0.544 45.656 45.100 0.019 0.000 0.651 210 G HN 0.469 nan 8.290 nan 0.000 0.523 211 R N 0.065 120.543 120.500 -0.037 0.000 2.100 211 R HA 0.198 4.533 4.340 -0.007 0.000 0.220 211 R C 1.332 177.585 176.300 -0.079 0.000 1.091 211 R CA 0.968 57.029 56.100 -0.065 0.000 0.986 211 R CB 0.043 30.287 30.300 -0.093 0.000 0.888 211 R HN 0.496 nan 8.270 nan 0.000 0.444 212 R N -0.541 119.900 120.500 -0.100 0.000 2.832 212 R HA 0.164 4.500 4.340 -0.007 0.000 0.271 212 R C -0.328 175.961 176.300 -0.019 0.000 0.996 212 R CA -0.612 55.434 56.100 -0.090 0.000 0.977 212 R CB 1.255 31.421 30.300 -0.223 0.000 1.168 212 R HN -0.040 nan 8.270 nan 0.000 0.482 213 D N 0.305 120.723 120.400 0.031 0.000 2.113 213 D HA -0.038 4.597 4.640 -0.007 0.000 0.206 213 D C -0.110 176.231 176.300 0.067 0.000 0.979 213 D CA 1.245 55.267 54.000 0.037 0.000 0.862 213 D CB 0.372 41.191 40.800 0.030 0.000 1.013 213 D HN 0.265 nan 8.370 nan 0.000 0.455 214 S N -1.125 114.661 115.700 0.144 0.000 2.549 214 S HA 0.489 4.955 4.470 -0.007 0.000 0.280 214 S C -1.521 173.233 174.600 0.258 0.000 1.109 214 S CA -0.908 57.411 58.200 0.197 0.000 0.905 214 S CB 0.912 64.278 63.200 0.277 0.000 1.081 214 S HN 0.254 nan 8.310 nan 0.000 0.477 215 L N 4.627 125.921 121.223 0.119 0.000 2.319 215 L HA 0.741 5.077 4.340 -0.007 0.000 0.280 215 L C 0.091 176.648 176.870 -0.522 0.000 1.099 215 L CA 0.129 54.893 54.840 -0.127 0.000 0.828 215 L CB 0.547 42.512 42.059 -0.158 0.000 1.150 215 L HN 0.698 nan 8.230 nan 0.000 0.442 216 A N 7.036 129.395 122.820 -0.769 0.000 2.302 216 A HA 0.483 4.798 4.320 -0.007 0.000 0.295 216 A C -0.066 176.872 177.584 -1.075 0.000 1.235 216 A CA -0.445 50.953 52.037 -1.064 0.000 0.876 216 A CB -0.375 18.262 19.000 -0.604 0.000 1.133 216 A HN 0.751 nan 8.150 nan 0.000 0.533 217 I N 3.606 123.683 120.570 -0.821 0.000 2.308 217 I HA 0.106 4.272 4.170 -0.007 0.000 0.293 217 I C -0.699 175.265 176.117 -0.256 0.000 1.078 217 I CA -0.240 60.732 61.300 -0.546 0.000 1.292 217 I CB 0.254 37.986 38.000 -0.448 0.000 1.423 217 I HN 0.524 nan 8.210 nan 0.000 0.493 218 F N 5.412 125.352 119.950 -0.017 0.000 2.662 218 F HA 0.369 4.891 4.527 -0.007 0.000 0.343 218 F C 1.250 177.138 175.800 0.148 0.000 1.302 218 F CA -0.454 57.581 58.000 0.058 0.000 1.142 218 F CB -0.894 38.142 39.000 0.060 0.000 1.524 218 F HN 0.647 nan 8.300 nan 0.000 0.668 219 G N 2.915 111.871 108.800 0.259 0.000 3.209 219 G HA2 -0.142 3.814 3.960 -0.007 0.000 0.686 219 G HA3 -0.142 3.814 3.960 -0.007 0.000 0.686 219 G C -0.131 174.831 174.900 0.104 0.000 1.065 219 G CA -0.522 44.616 45.100 0.065 0.000 0.812 219 G HN 0.750 nan 8.290 nan 0.000 0.573 220 N N 0.280 118.955 118.700 -0.041 0.000 2.194 220 N HA 0.154 4.890 4.740 -0.007 0.000 0.231 220 N C 0.432 175.849 175.510 -0.155 0.000 1.247 220 N CA 0.633 53.612 53.050 -0.119 0.000 0.884 220 N CB 0.719 38.856 38.487 -0.583 0.000 1.146 220 N HN 0.635 nan 8.380 nan 0.000 0.516 221 D N -0.705 119.577 120.400 -0.197 0.000 2.670 221 D HA 0.109 4.744 4.640 -0.007 0.000 0.255 221 D C -0.565 175.657 176.300 -0.130 0.000 1.286 221 D CA -0.586 53.318 54.000 -0.160 0.000 0.830 221 D CB -0.686 40.019 40.800 -0.158 0.000 1.065 221 D HN 0.044 nan 8.370 nan 0.000 0.486 222 Y N 0.764 121.078 120.300 0.024 0.000 2.334 222 Y HA 0.384 4.929 4.550 -0.008 0.000 0.325 222 Y C -1.581 174.341 175.900 0.036 0.000 1.308 222 Y CA -2.317 55.808 58.100 0.042 0.000 1.389 222 Y CB 0.584 39.081 38.460 0.062 0.000 1.328 222 Y HN -0.137 nan 8.280 nan 0.000 0.532 223 P HA 0.127 nan 4.420 nan 0.000 0.214 223 P C -0.801 176.578 177.300 0.130 0.000 1.826 223 P CA -0.110 63.080 63.100 0.149 0.000 0.977 223 P CB -0.456 31.322 31.700 0.130 0.000 1.930 224 T N -4.010 110.622 114.554 0.129 0.000 2.910 224 T HA 0.299 4.645 4.350 -0.007 0.000 0.287 224 T C 1.188 175.931 174.700 0.071 0.000 1.050 224 T CA -0.757 61.404 62.100 0.101 0.000 1.011 224 T CB 2.010 70.940 68.868 0.104 0.000 1.195 224 T HN 0.042 nan 8.240 nan 0.000 0.540 225 E N 0.511 120.741 120.200 0.051 0.000 2.070 225 E HA -0.265 4.081 4.350 -0.007 0.000 0.197 225 E C 1.052 177.669 176.600 0.029 0.000 1.004 225 E CA 2.293 58.712 56.400 0.031 0.000 0.805 225 E CB -0.096 29.612 29.700 0.013 0.000 0.744 225 E HN 0.813 nan 8.360 nan 0.000 0.451 226 D N -2.453 117.969 120.400 0.036 0.000 2.433 226 D HA 0.137 4.772 4.640 -0.007 0.000 0.211 226 D C 1.153 177.475 176.300 0.035 0.000 1.114 226 D CA 0.619 54.638 54.000 0.032 0.000 0.837 226 D CB 0.620 41.441 40.800 0.036 0.000 0.984 226 D HN 0.325 nan 8.370 nan 0.000 0.505 227 G N 0.171 109.010 108.800 0.066 0.000 2.179 227 G HA2 -0.268 3.687 3.960 -0.007 0.000 0.260 227 G HA3 -0.268 3.687 3.960 -0.007 0.000 0.260 227 G C 0.512 175.525 174.900 0.189 0.000 0.977 227 G CA 0.705 45.860 45.100 0.091 0.000 0.641 227 G HN 0.860 nan 8.290 nan 0.000 0.533 228 T N -1.157 113.509 114.554 0.187 0.000 2.944 228 T HA 0.698 5.043 4.350 -0.007 0.000 0.284 228 T C 0.980 175.806 174.700 0.210 0.000 1.010 228 T CA 0.318 62.572 62.100 0.257 0.000 1.025 228 T CB 1.890 70.869 68.868 0.184 0.000 1.079 228 T HN 1.517 nan 8.240 nan 0.000 0.516 229 G N 0.110 109.012 108.800 0.169 0.000 2.491 229 G HA2 0.465 4.421 3.960 -0.007 0.000 0.238 229 G HA3 0.465 4.421 3.960 -0.007 0.000 0.238 229 G C -0.680 174.212 174.900 -0.014 0.000 1.277 229 G CA -0.513 44.546 45.100 -0.069 0.000 0.851 229 G HN 0.793 nan 8.290 nan 0.000 0.573 230 V N 4.011 123.886 119.914 -0.065 0.000 2.495 230 V HA 0.650 4.765 4.120 -0.007 0.000 0.298 230 V C -0.031 175.979 176.094 -0.141 0.000 1.031 230 V CA -0.755 61.526 62.300 -0.031 0.000 0.871 230 V CB 1.482 33.321 31.823 0.027 0.000 0.988 230 V HN 0.810 nan 8.190 nan 0.000 0.432 231 R N 1.839 122.236 120.500 -0.171 0.000 2.831 231 R HA 0.442 4.778 4.340 -0.007 0.000 0.266 231 R C -1.335 174.724 176.300 -0.401 0.000 1.051 231 R CA -0.902 54.933 56.100 -0.442 0.000 0.943 231 R CB 1.523 31.370 30.300 -0.756 0.000 1.228 231 R HN 0.636 nan 8.270 nan 0.000 0.467 232 D N 1.461 121.663 120.400 -0.330 0.000 2.485 232 D HA 0.205 4.840 4.640 -0.007 0.000 0.221 232 D C -0.818 175.361 176.300 -0.201 0.000 1.112 232 D CA -0.239 53.685 54.000 -0.126 0.000 0.911 232 D CB -0.044 40.812 40.800 0.093 0.000 1.019 232 D HN 0.196 nan 8.370 nan 0.000 0.516 233 Y N 2.428 122.792 120.300 0.107 0.000 2.319 233 Y HA 0.330 4.876 4.550 -0.007 0.000 0.328 233 Y C 0.722 176.700 175.900 0.130 0.000 1.133 233 Y CA -0.550 57.622 58.100 0.120 0.000 1.265 233 Y CB 1.140 39.646 38.460 0.077 0.000 1.218 233 Y HN 0.278 nan 8.280 nan 0.000 0.508 234 I N 3.456 124.194 120.570 0.280 0.000 2.478 234 I HA 0.247 4.413 4.170 -0.007 0.000 0.287 234 I C -0.508 175.735 176.117 0.209 0.000 1.042 234 I CA -0.817 60.626 61.300 0.238 0.000 1.067 234 I CB 0.733 38.884 38.000 0.252 0.000 1.233 234 I HN 0.654 nan 8.210 nan 0.000 0.431 235 H N 6.129 125.265 119.070 0.110 0.000 3.001 235 H HA -0.019 4.532 4.556 -0.007 0.000 0.334 235 H C 0.837 176.163 175.328 -0.003 0.000 1.034 235 H CA 1.029 57.113 56.048 0.060 0.000 1.420 235 H CB 1.884 31.669 29.762 0.039 0.000 1.405 235 H HN 0.661 nan 8.280 nan 0.000 0.593 236 V N 6.277 126.137 119.914 -0.090 0.000 2.568 236 V HA -0.254 3.862 4.120 -0.007 0.000 0.253 236 V C 2.150 178.232 176.094 -0.019 0.000 1.072 236 V CA 1.660 63.816 62.300 -0.241 0.000 1.084 236 V CB -0.328 31.041 31.823 -0.757 0.000 0.676 236 V HN 0.696 nan 8.190 nan 0.000 0.469 237 M N -1.121 118.687 119.600 0.347 0.000 2.254 237 M HA -0.062 4.414 4.480 -0.007 0.000 0.265 237 M C 1.887 178.265 176.300 0.131 0.000 1.066 237 M CA 1.402 56.798 55.300 0.161 0.000 1.123 237 M CB -1.132 31.480 32.600 0.019 0.000 1.388 237 M HN 0.359 nan 8.290 nan 0.000 0.425 238 D N 0.602 121.108 120.400 0.176 0.000 2.117 238 D HA -0.094 4.542 4.640 -0.007 0.000 0.198 238 D C 2.049 178.596 176.300 0.411 0.000 0.982 238 D CA 0.852 55.017 54.000 0.275 0.000 0.828 238 D CB -0.075 40.881 40.800 0.260 0.000 0.967 238 D HN 0.165 nan 8.370 nan 0.000 0.464 239 L N 1.186 122.552 121.223 0.239 0.000 2.017 239 L HA -0.106 4.230 4.340 -0.007 0.000 0.208 239 L C 2.206 179.161 176.870 0.141 0.000 1.073 239 L CA 1.731 56.635 54.840 0.106 0.000 0.745 239 L CB -0.919 41.088 42.059 -0.086 0.000 0.894 239 L HN -0.058 nan 8.230 nan 0.000 0.432 240 A N -0.765 122.094 122.820 0.065 0.000 1.865 240 A HA -0.248 4.068 4.320 -0.007 0.000 0.217 240 A C 2.026 179.700 177.584 0.151 0.000 1.191 240 A CA 1.965 54.039 52.037 0.063 0.000 0.623 240 A CB -0.974 18.056 19.000 0.050 0.000 0.826 240 A HN 0.515 nan 8.150 nan 0.000 0.444 241 D N -0.338 120.170 120.400 0.181 0.000 2.133 241 D HA -0.128 4.507 4.640 -0.007 0.000 0.195 241 D C 2.036 178.437 176.300 0.168 0.000 0.997 241 D CA 1.573 55.699 54.000 0.211 0.000 0.840 241 D CB -0.817 40.145 40.800 0.271 0.000 0.947 241 D HN 0.466 nan 8.370 nan 0.000 0.452 242 G N -0.321 108.502 108.800 0.038 0.000 2.450 242 G HA2 -0.273 3.682 3.960 -0.007 0.000 0.220 242 G HA3 -0.273 3.682 3.960 -0.007 0.000 0.220 242 G C 1.318 175.967 174.900 -0.419 0.000 1.130 242 G CA 0.904 45.568 45.100 -0.728 0.000 0.760 242 G HN 0.355 nan 8.290 nan 0.000 0.557 243 H N -0.509 118.438 119.070 -0.205 0.000 2.395 243 H HA 0.077 4.629 4.556 -0.007 0.000 0.299 243 H C 2.724 178.005 175.328 -0.079 0.000 1.070 243 H CA 0.956 56.940 56.048 -0.108 0.000 1.356 243 H CB -0.114 29.661 29.762 0.021 0.000 1.401 243 H HN 0.212 nan 8.280 nan 0.000 0.524 244 V N -0.189 119.772 119.914 0.078 0.000 2.307 244 V HA -0.218 3.897 4.120 -0.007 0.000 0.245 244 V C 2.375 178.469 176.094 0.000 0.000 1.045 244 V CA 1.488 63.809 62.300 0.035 0.000 1.024 244 V CB -0.647 31.229 31.823 0.087 0.000 0.651 244 V HN 0.241 nan 8.190 nan 0.000 0.449 245 V N 0.472 120.387 119.914 0.002 0.000 2.255 245 V HA -0.284 3.832 4.120 -0.007 0.000 0.247 245 V C 2.766 178.815 176.094 -0.074 0.000 1.051 245 V CA 2.192 64.487 62.300 -0.009 0.000 1.018 245 V CB -1.250 30.586 31.823 0.023 0.000 0.641 245 V HN 0.557 nan 8.190 nan 0.000 0.445 246 A N -0.570 122.157 122.820 -0.154 0.000 1.908 246 A HA -0.294 4.022 4.320 -0.007 0.000 0.218 246 A C 2.307 179.837 177.584 -0.090 0.000 1.181 246 A CA 2.499 54.437 52.037 -0.165 0.000 0.627 246 A CB -0.554 18.303 19.000 -0.238 0.000 0.818 246 A HN 0.530 nan 8.150 nan 0.000 0.445 247 M N -0.433 119.117 119.600 -0.084 0.000 2.086 247 M HA -0.208 4.268 4.480 -0.007 0.000 0.261 247 M C 1.931 178.195 176.300 -0.060 0.000 1.067 247 M CA 2.334 57.590 55.300 -0.073 0.000 1.116 247 M CB -0.307 32.225 32.600 -0.113 0.000 1.348 247 M HN 0.563 nan 8.290 nan 0.000 0.407 248 E N 0.140 120.314 120.200 -0.043 0.000 2.072 248 E HA -0.177 4.169 4.350 -0.007 0.000 0.191 248 E C 1.914 178.514 176.600 0.000 0.000 0.985 248 E CA 1.299 57.703 56.400 0.007 0.000 0.801 248 E CB -0.068 29.675 29.700 0.072 0.000 0.750 248 E HN 0.561 nan 8.360 nan 0.000 0.452 249 K N 0.341 120.729 120.400 -0.020 0.000 2.228 249 K HA 0.034 4.350 4.320 -0.007 0.000 0.202 249 K C 1.856 178.428 176.600 -0.047 0.000 1.051 249 K CA 0.604 56.874 56.287 -0.028 0.000 0.960 249 K CB 0.215 32.691 32.500 -0.041 0.000 0.743 249 K HN 0.141 nan 8.250 nan 0.000 0.458 250 L N 0.807 121.996 121.223 -0.056 0.000 2.585 250 L HA 0.177 4.513 4.340 -0.007 0.000 0.226 250 L C 0.743 177.613 176.870 0.000 0.000 1.113 250 L CA -0.509 54.286 54.840 -0.076 0.000 0.876 250 L CB 0.045 42.057 42.059 -0.079 0.000 1.072 250 L HN -0.027 nan 8.230 nan 0.000 0.468 251 A N 1.075 123.897 122.820 0.003 0.000 2.548 251 A HA 0.041 4.356 4.320 -0.007 0.000 0.247 251 A C 0.810 178.404 177.584 0.016 0.000 1.067 251 A CA 0.210 52.253 52.037 0.011 0.000 0.757 251 A CB -0.179 18.819 19.000 -0.003 0.000 0.996 251 A HN 0.626 nan 8.150 nan 0.000 0.504 252 N N -0.364 118.350 118.700 0.022 0.000 2.878 252 N HA -0.157 4.579 4.740 -0.007 0.000 0.247 252 N C -0.172 175.371 175.510 0.055 0.000 1.021 252 N CA 1.766 54.830 53.050 0.022 0.000 0.873 252 N CB -1.052 37.438 38.487 0.004 0.000 1.128 252 N HN 0.852 nan 8.380 nan 0.000 0.571 253 K N 1.890 122.343 120.400 0.088 0.000 2.257 253 K HA 0.266 4.582 4.320 -0.007 0.000 0.270 253 K C -2.488 174.275 176.600 0.270 0.000 1.098 253 K CA -1.592 54.766 56.287 0.118 0.000 0.943 253 K CB 1.027 33.542 32.500 0.025 0.000 1.316 253 K HN -0.132 nan 8.250 nan 0.000 0.447 254 P HA 0.130 nan 4.420 nan 0.000 0.268 254 P C 0.018 177.420 177.300 0.169 0.000 1.205 254 P CA 0.267 63.471 63.100 0.174 0.000 0.771 254 P CB 1.125 32.891 31.700 0.111 0.000 0.858 255 G N 0.483 109.282 108.800 -0.001 0.000 2.331 255 G HA2 0.073 4.028 3.960 -0.007 0.000 0.402 255 G HA3 0.073 4.028 3.960 -0.007 0.000 0.402 255 G C -1.748 172.826 174.900 -0.544 0.000 1.275 255 G CA -0.757 44.219 45.100 -0.208 0.000 1.003 255 G HN 0.397 nan 8.290 nan 0.000 0.500 256 V N 2.163 121.784 119.914 -0.488 0.000 2.334 256 V HA 0.507 4.622 4.120 -0.007 0.000 0.281 256 V C -0.644 175.192 176.094 -0.429 0.000 1.016 256 V CA -0.858 61.201 62.300 -0.401 0.000 0.832 256 V CB 1.197 32.910 31.823 -0.183 0.000 0.999 256 V HN 0.684 nan 8.190 nan 0.000 0.439 257 H N 5.662 124.727 119.070 -0.009 0.000 2.597 257 H HA 0.510 5.062 4.556 -0.007 0.000 0.303 257 H C -0.276 174.892 175.328 -0.267 0.000 1.057 257 H CA -0.429 55.542 56.048 -0.127 0.000 1.261 257 H CB 1.278 31.087 29.762 0.078 0.000 1.397 257 H HN 0.473 nan 8.280 nan 0.000 0.461 258 I N 4.039 124.400 120.570 -0.348 0.000 2.359 258 I HA 0.244 4.409 4.170 -0.007 0.000 0.294 258 I C -0.729 175.049 176.117 -0.565 0.000 0.987 258 I CA -0.606 60.527 61.300 -0.277 0.000 1.225 258 I CB 0.796 38.706 38.000 -0.150 0.000 1.366 258 I HN 0.349 nan 8.210 nan 0.000 0.466 259 Y N 3.550 123.904 120.300 0.091 0.000 2.470 259 Y HA 0.348 4.894 4.550 -0.006 0.000 0.341 259 Y C -0.116 175.874 175.900 0.150 0.000 1.021 259 Y CA -1.121 57.038 58.100 0.098 0.000 1.025 259 Y CB 1.485 39.963 38.460 0.029 0.000 1.266 259 Y HN 0.446 nan 8.280 nan 0.000 0.448 260 N N 2.924 121.858 118.700 0.391 0.000 2.499 260 N HA 0.421 5.157 4.740 -0.007 0.000 0.281 260 N C -1.185 174.547 175.510 0.370 0.000 1.098 260 N CA -0.245 53.088 53.050 0.473 0.000 0.979 260 N CB 1.031 39.738 38.487 0.367 0.000 1.121 260 N HN 0.552 nan 8.380 nan 0.000 0.466 261 L N 1.747 123.229 121.223 0.431 0.000 2.301 261 L HA 0.645 4.980 4.340 -0.007 0.000 0.278 261 L C 0.749 177.875 176.870 0.427 0.000 1.022 261 L CA -0.633 54.374 54.840 0.278 0.000 0.854 261 L CB 1.102 43.176 42.059 0.025 0.000 1.226 261 L HN 0.491 nan 8.230 nan 0.000 0.429 262 G N 0.729 109.721 108.800 0.321 0.000 2.649 262 G HA2 0.530 4.486 3.960 -0.007 0.000 0.290 262 G HA3 0.530 4.486 3.960 -0.007 0.000 0.290 262 G C 0.110 175.092 174.900 0.137 0.000 1.426 262 G CA 0.129 45.311 45.100 0.135 0.000 0.794 262 G HN 0.407 nan 8.290 nan 0.000 0.483 263 A N -1.277 121.580 122.820 0.062 0.000 2.067 263 A HA 0.465 4.780 4.320 -0.007 0.000 0.217 263 A C 2.003 179.565 177.584 -0.036 0.000 1.156 263 A CA 1.642 53.684 52.037 0.007 0.000 0.683 263 A CB -0.578 18.433 19.000 0.017 0.000 0.808 263 A HN 2.675 nan 8.150 nan 0.000 0.455 264 G N -2.110 106.666 108.800 -0.039 0.000 2.157 264 G HA2 -0.052 3.904 3.960 -0.007 0.000 0.239 264 G HA3 -0.052 3.904 3.960 -0.007 0.000 0.239 264 G C 0.164 175.045 174.900 -0.031 0.000 0.982 264 G CA 0.477 45.581 45.100 0.006 0.000 0.650 264 G HN 1.605 nan 8.290 nan 0.000 0.527 265 V N -0.536 119.273 119.914 -0.175 0.000 3.078 265 V HA 0.938 5.053 4.120 -0.007 0.000 0.311 265 V C 0.422 176.213 176.094 -0.505 0.000 1.138 265 V CA 0.295 62.314 62.300 -0.468 0.000 1.007 265 V CB 2.143 33.789 31.823 -0.295 0.000 1.045 265 V HN 1.231 nan 8.190 nan 0.000 0.432 266 G N 2.419 110.725 108.800 -0.823 0.000 2.417 266 G HA2 0.663 4.619 3.960 -0.007 0.000 0.334 266 G HA3 0.663 4.619 3.960 -0.007 0.000 0.334 266 G C -1.136 173.609 174.900 -0.258 0.000 1.150 266 G CA -0.649 44.166 45.100 -0.476 0.000 0.923 266 G HN 0.824 nan 8.290 nan 0.000 0.485 267 N N -0.750 117.915 118.700 -0.058 0.000 2.235 267 N HA 0.529 5.264 4.740 -0.007 0.000 0.293 267 N C 0.064 175.632 175.510 0.097 0.000 1.083 267 N CA -0.652 52.422 53.050 0.040 0.000 0.801 267 N CB 2.289 40.864 38.487 0.147 0.000 1.559 267 N HN 0.649 nan 8.380 nan 0.000 0.472 268 S N -0.131 115.596 115.700 0.044 0.000 2.686 268 S HA 0.295 4.760 4.470 -0.007 0.000 0.270 268 S C 1.178 175.805 174.600 0.044 0.000 1.194 268 S CA -0.710 57.521 58.200 0.051 0.000 0.990 268 S CB 0.710 63.925 63.200 0.026 0.000 1.029 268 S HN 0.210 nan 8.310 nan 0.000 0.560 269 V N 0.967 120.895 119.914 0.023 0.000 2.343 269 V HA -0.144 3.971 4.120 -0.007 0.000 0.247 269 V C 2.412 178.422 176.094 -0.140 0.000 1.051 269 V CA 1.831 64.097 62.300 -0.056 0.000 1.036 269 V CB -1.253 30.531 31.823 -0.066 0.000 0.654 269 V HN 0.749 nan 8.190 nan 0.000 0.451 270 L N -0.253 120.900 121.223 -0.118 0.000 2.046 270 L HA -0.181 4.155 4.340 -0.007 0.000 0.208 270 L C 2.449 179.255 176.870 -0.107 0.000 1.077 270 L CA 1.603 56.346 54.840 -0.162 0.000 0.747 270 L CB -0.848 41.164 42.059 -0.079 0.000 0.896 270 L HN 0.327 nan 8.230 nan 0.000 0.432 271 D N -0.142 120.221 120.400 -0.061 0.000 2.133 271 D HA -0.169 4.467 4.640 -0.007 0.000 0.195 271 D C 2.298 178.557 176.300 -0.068 0.000 0.997 271 D CA 1.268 55.239 54.000 -0.048 0.000 0.840 271 D CB -0.257 40.527 40.800 -0.028 0.000 0.947 271 D HN 0.140 nan 8.370 nan 0.000 0.452 272 V N 0.684 120.533 119.914 -0.109 0.000 2.307 272 V HA -0.199 3.917 4.120 -0.007 0.000 0.245 272 V C 2.723 178.769 176.094 -0.081 0.000 1.045 272 V CA 0.942 63.150 62.300 -0.152 0.000 1.024 272 V CB -0.535 31.105 31.823 -0.305 0.000 0.651 272 V HN 0.044 nan 8.190 nan 0.000 0.449 273 V N 0.884 120.724 119.914 -0.123 0.000 2.252 273 V HA -0.376 3.740 4.120 -0.007 0.000 0.249 273 V C 2.159 178.251 176.094 -0.004 0.000 1.056 273 V CA 2.776 65.017 62.300 -0.099 0.000 1.022 273 V CB -1.056 30.616 31.823 -0.250 0.000 0.641 273 V HN 0.659 nan 8.190 nan 0.000 0.445 274 N N 0.020 118.704 118.700 -0.027 0.000 2.104 274 N HA -0.189 4.547 4.740 -0.007 0.000 0.190 274 N C 1.904 177.412 175.510 -0.002 0.000 1.024 274 N CA 1.203 54.252 53.050 -0.001 0.000 0.853 274 N CB -0.311 38.170 38.487 -0.010 0.000 1.008 274 N HN 0.520 nan 8.380 nan 0.000 0.424 275 A N 0.671 123.488 122.820 -0.006 0.000 1.933 275 A HA -0.148 4.168 4.320 -0.007 0.000 0.218 275 A C 1.925 179.495 177.584 -0.023 0.000 1.175 275 A CA 1.064 53.091 52.037 -0.018 0.000 0.628 275 A CB -0.746 18.241 19.000 -0.022 0.000 0.814 275 A HN 0.315 nan 8.150 nan 0.000 0.444 276 F N 0.902 120.790 119.950 -0.102 0.000 2.206 276 F HA -0.085 4.438 4.527 -0.007 0.000 0.298 276 F C 2.680 178.368 175.800 -0.185 0.000 1.090 276 F CA 1.549 59.473 58.000 -0.126 0.000 1.323 276 F CB -0.187 38.746 39.000 -0.113 0.000 1.028 276 F HN 0.193 nan 8.300 nan 0.000 0.492 277 S N 0.107 115.856 115.700 0.082 0.000 2.374 277 S HA -0.281 4.184 4.470 -0.007 0.000 0.227 277 S C 2.108 176.641 174.600 -0.110 0.000 1.037 277 S CA 1.617 59.809 58.200 -0.014 0.000 1.024 277 S CB -0.431 62.775 63.200 0.010 0.000 0.861 277 S HN 0.336 nan 8.310 nan 0.000 0.456 278 K N 1.093 121.433 120.400 -0.100 0.000 2.057 278 K HA -0.053 4.263 4.320 -0.007 0.000 0.207 278 K C 2.291 178.781 176.600 -0.184 0.000 1.049 278 K CA 1.168 57.387 56.287 -0.114 0.000 0.931 278 K CB -0.328 32.122 32.500 -0.082 0.000 0.714 278 K HN 0.317 nan 8.250 nan 0.000 0.440 279 A N 0.979 123.631 122.820 -0.281 0.000 1.902 279 A HA -0.186 4.130 4.320 -0.007 0.000 0.217 279 A C 2.463 179.743 177.584 -0.507 0.000 1.181 279 A CA 1.703 53.527 52.037 -0.356 0.000 0.623 279 A CB -0.986 17.718 19.000 -0.493 0.000 0.818 279 A HN 0.728 nan 8.150 nan 0.000 0.443 280 C N -2.144 116.667 119.300 -0.815 0.000 2.562 280 C HA 0.497 4.953 4.460 -0.007 0.000 0.266 280 C C 1.844 176.534 174.990 -0.500 0.000 1.382 280 C CA 0.202 58.504 59.018 -1.193 0.000 1.742 280 C CB -1.008 25.669 27.740 -1.772 0.000 1.812 280 C HN 1.760 nan 8.230 nan 0.000 0.559 281 G N 1.344 109.978 108.800 -0.276 0.000 2.160 281 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.251 281 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.251 281 G C -0.163 174.674 174.900 -0.105 0.000 1.008 281 G CA 0.696 45.716 45.100 -0.133 0.000 0.724 281 G HN 1.137 nan 8.290 nan 0.000 0.514 282 K N -1.298 119.025 120.400 -0.129 0.000 2.578 282 K HA 0.580 4.896 4.320 -0.007 0.000 0.269 282 K C -3.418 173.142 176.600 -0.066 0.000 0.941 282 K CA -1.963 54.275 56.287 -0.082 0.000 0.847 282 K CB 2.330 34.786 32.500 -0.074 0.000 1.397 282 K HN -0.033 nan 8.250 nan 0.000 0.422 283 P HA 0.031 nan 4.420 nan 0.000 0.271 283 P C -0.101 177.192 177.300 -0.011 0.000 1.226 283 P CA -0.351 62.739 63.100 -0.017 0.000 0.765 283 P CB 0.823 32.510 31.700 -0.021 0.000 0.835 284 V N 4.475 124.405 119.914 0.026 0.000 2.470 284 V HA 0.021 4.137 4.120 -0.007 0.000 0.276 284 V C 1.142 177.272 176.094 0.059 0.000 1.040 284 V CA -0.128 62.191 62.300 0.031 0.000 1.008 284 V CB -0.133 31.715 31.823 0.041 0.000 0.990 284 V HN 0.581 nan 8.190 nan 0.000 0.477 285 N N 4.864 123.569 118.700 0.008 0.000 2.492 285 N HA 0.273 5.009 4.740 -0.007 0.000 0.262 285 N C -0.848 174.687 175.510 0.040 0.000 1.202 285 N CA 0.193 53.223 53.050 -0.033 0.000 0.926 285 N CB 0.257 38.728 38.487 -0.026 0.000 1.078 285 N HN 0.612 nan 8.380 nan 0.000 0.454 286 Y N -0.282 119.971 120.300 -0.078 0.000 2.656 286 Y HA 0.528 5.074 4.550 -0.007 0.000 0.334 286 Y C -1.058 174.749 175.900 -0.156 0.000 1.179 286 Y CA -1.172 56.830 58.100 -0.165 0.000 1.050 286 Y CB 1.026 39.282 38.460 -0.339 0.000 1.308 286 Y HN 0.551 nan 8.280 nan 0.000 0.456 287 H N -0.444 118.563 119.070 -0.105 0.000 3.008 287 H HA 0.536 5.087 4.556 -0.007 0.000 0.354 287 H C -2.044 173.103 175.328 -0.301 0.000 1.252 287 H CA -1.662 54.269 56.048 -0.196 0.000 1.117 287 H CB 1.503 31.210 29.762 -0.091 0.000 1.857 287 H HN 0.622 nan 8.280 nan 0.000 0.547 288 F N 0.827 120.859 119.950 0.137 0.000 2.396 288 F HA 0.610 5.132 4.527 -0.007 0.000 0.343 288 F C 0.833 176.686 175.800 0.088 0.000 1.104 288 F CA 0.175 58.200 58.000 0.042 0.000 1.161 288 F CB 1.347 40.387 39.000 0.067 0.000 1.146 288 F HN 0.815 nan 8.300 nan 0.000 0.522 289 A N 3.944 126.876 122.820 0.186 0.000 2.437 289 A HA 0.906 5.221 4.320 -0.007 0.000 0.288 289 A C -2.747 174.970 177.584 0.223 0.000 1.201 289 A CA -1.864 50.304 52.037 0.219 0.000 0.795 289 A CB 1.116 20.249 19.000 0.221 0.000 1.359 289 A HN 0.424 nan 8.150 nan 0.000 0.435 290 P HA 0.324 nan 4.420 nan 0.000 0.274 290 P C -0.686 176.714 177.300 0.167 0.000 1.237 290 P CA -0.389 62.793 63.100 0.136 0.000 0.793 290 P CB 0.356 32.107 31.700 0.086 0.000 0.977 291 R N 0.660 121.206 120.500 0.077 0.000 2.697 291 R HA 0.058 4.394 4.340 -0.007 0.000 0.265 291 R C 0.932 177.260 176.300 0.047 0.000 1.009 291 R CA 0.202 56.363 56.100 0.102 0.000 1.099 291 R CB 0.135 30.449 30.300 0.024 0.000 0.965 291 R HN 0.464 nan 8.270 nan 0.000 0.428 292 R N 1.915 122.430 120.500 0.024 0.000 2.357 292 R HA -0.004 4.332 4.340 -0.007 0.000 0.296 292 R C -0.281 175.978 176.300 -0.068 0.000 1.052 292 R CA -0.432 55.528 56.100 -0.234 0.000 0.988 292 R CB 0.792 30.820 30.300 -0.453 0.000 1.025 292 R HN 0.454 nan 8.270 nan 0.000 0.469 293 E N 2.358 122.501 120.200 -0.095 0.000 2.493 293 E HA -0.013 4.332 4.350 -0.007 0.000 0.255 293 E C 0.680 177.279 176.600 -0.002 0.000 0.999 293 E CA 1.571 57.952 56.400 -0.031 0.000 0.934 293 E CB 0.891 30.564 29.700 -0.045 0.000 0.940 293 E HN 0.946 nan 8.360 nan 0.000 0.473 294 G N 4.399 113.222 108.800 0.039 0.000 2.217 294 G HA2 -0.243 3.712 3.960 -0.007 0.000 0.246 294 G HA3 -0.243 3.712 3.960 -0.007 0.000 0.246 294 G C 0.089 175.042 174.900 0.090 0.000 0.990 294 G CA 0.144 45.277 45.100 0.055 0.000 0.627 294 G HN 0.540 nan 8.290 nan 0.000 0.522 295 D N 0.762 121.229 120.400 0.111 0.000 2.424 295 D HA 0.460 5.095 4.640 -0.007 0.000 0.244 295 D C 1.014 177.393 176.300 0.132 0.000 1.134 295 D CA 0.170 54.253 54.000 0.139 0.000 0.881 295 D CB 0.800 41.707 40.800 0.178 0.000 1.191 295 D HN 0.342 nan 8.370 nan 0.000 0.445 296 L N 4.413 125.714 121.223 0.130 0.000 2.357 296 L HA 0.239 4.575 4.340 -0.007 0.000 0.273 296 L C -0.999 175.801 176.870 -0.116 0.000 1.080 296 L CA -1.602 53.303 54.840 0.109 0.000 0.803 296 L CB 1.323 43.544 42.059 0.269 0.000 1.174 296 L HN 0.286 nan 8.230 nan 0.000 0.443 297 P HA -0.073 nan 4.420 nan 0.000 0.214 297 P C -0.291 176.857 177.300 -0.252 0.000 1.163 297 P CA 0.925 63.715 63.100 -0.516 0.000 0.883 297 P CB 0.287 31.892 31.700 -0.157 0.000 0.788 298 A N -1.350 121.446 122.820 -0.039 0.000 2.517 298 A HA 0.668 4.984 4.320 -0.007 0.000 0.297 298 A C -1.685 175.940 177.584 0.069 0.000 1.050 298 A CA -0.542 51.508 52.037 0.022 0.000 0.694 298 A CB 0.785 19.874 19.000 0.147 0.000 1.277 298 A HN 0.244 nan 8.150 nan 0.000 0.400 299 Y N -1.636 118.674 120.300 0.018 0.000 2.573 299 Y HA 0.724 5.270 4.550 -0.006 0.000 0.328 299 Y C -1.347 174.581 175.900 0.046 0.000 1.170 299 Y CA -1.588 56.335 58.100 -0.295 0.000 1.078 299 Y CB 0.125 38.183 38.460 -0.669 0.000 1.341 299 Y HN 1.339 nan 8.280 nan 0.000 0.459 300 W N 1.306 122.532 121.300 -0.124 0.000 2.988 300 W HA 0.976 5.633 4.660 -0.006 0.000 0.355 300 W C -1.585 174.760 176.519 -0.291 0.000 1.233 300 W CA -1.593 55.669 57.345 -0.139 0.000 1.176 300 W CB 1.051 30.397 29.460 -0.189 0.000 1.477 300 W HN 0.835 nan 8.180 nan 0.000 0.582 301 A N 1.216 123.761 122.820 -0.457 0.000 2.293 301 A HA 0.440 4.756 4.320 -0.007 0.000 0.302 301 A C -0.933 176.512 177.584 -0.232 0.000 1.119 301 A CA -0.351 51.231 52.037 -0.759 0.000 0.823 301 A CB 0.857 19.038 19.000 -1.364 0.000 1.097 301 A HN 0.619 nan 8.150 nan 0.000 0.491 302 D N 1.594 121.874 120.400 -0.200 0.000 2.412 302 D HA 0.477 5.113 4.640 -0.007 0.000 0.224 302 D C 0.232 176.512 176.300 -0.033 0.000 1.093 302 D CA 0.119 54.067 54.000 -0.087 0.000 0.850 302 D CB 1.330 42.052 40.800 -0.131 0.000 1.046 302 D HN 0.442 nan 8.370 nan 0.000 0.507 303 A N 3.052 125.882 122.820 0.018 0.000 2.545 303 A HA 0.165 4.481 4.320 -0.007 0.000 0.277 303 A C 1.796 179.452 177.584 0.121 0.000 1.301 303 A CA -0.251 51.849 52.037 0.105 0.000 0.935 303 A CB 0.176 19.276 19.000 0.167 0.000 1.093 303 A HN 0.467 nan 8.150 nan 0.000 0.519 304 S N 0.495 116.242 115.700 0.077 0.000 2.370 304 S HA -0.197 4.268 4.470 -0.007 0.000 0.226 304 S C 2.024 176.693 174.600 0.115 0.000 1.033 304 S CA 1.786 60.030 58.200 0.072 0.000 1.011 304 S CB -0.172 63.058 63.200 0.049 0.000 0.852 304 S HN 0.740 nan 8.310 nan 0.000 0.457 305 K N 1.241 121.732 120.400 0.153 0.000 2.074 305 K HA -0.132 4.183 4.320 -0.007 0.000 0.209 305 K C 2.150 178.931 176.600 0.302 0.000 1.048 305 K CA 1.359 57.783 56.287 0.228 0.000 0.926 305 K CB -0.323 32.325 32.500 0.247 0.000 0.713 305 K HN 0.334 nan 8.250 nan 0.000 0.444 306 A N 1.057 124.056 122.820 0.298 0.000 1.968 306 A HA -0.161 4.154 4.320 -0.007 0.000 0.217 306 A C 1.835 179.507 177.584 0.147 0.000 1.169 306 A CA 1.656 53.769 52.037 0.126 0.000 0.638 306 A CB -0.485 18.640 19.000 0.208 0.000 0.812 306 A HN 0.456 nan 8.150 nan 0.000 0.446 307 D N 0.026 120.517 120.400 0.151 0.000 2.087 307 D HA -0.204 4.431 4.640 -0.007 0.000 0.192 307 D C 2.134 178.468 176.300 0.057 0.000 0.993 307 D CA 1.580 55.621 54.000 0.067 0.000 0.828 307 D CB -0.173 40.641 40.800 0.023 0.000 0.968 307 D HN 0.240 nan 8.370 nan 0.000 0.448 308 R N 1.004 121.548 120.500 0.073 0.000 2.097 308 R HA -0.113 4.222 4.340 -0.007 0.000 0.236 308 R C 2.228 178.571 176.300 0.071 0.000 1.135 308 R CA 2.107 58.249 56.100 0.068 0.000 0.934 308 R CB -0.689 29.661 30.300 0.083 0.000 0.846 308 R HN 0.309 nan 8.270 nan 0.000 0.431 309 E N -0.792 119.469 120.200 0.102 0.000 2.230 309 E HA 0.003 4.348 4.350 -0.007 0.000 0.192 309 E C 1.231 177.837 176.600 0.009 0.000 0.987 309 E CA 0.999 57.454 56.400 0.091 0.000 0.841 309 E CB 0.193 30.026 29.700 0.221 0.000 0.783 309 E HN 0.323 nan 8.360 nan 0.000 0.481 310 L N 0.060 121.258 121.223 -0.041 0.000 3.016 310 L HA 0.239 4.574 4.340 -0.007 0.000 0.267 310 L C 0.164 177.054 176.870 0.033 0.000 1.182 310 L CA -0.410 54.398 54.840 -0.054 0.000 0.997 310 L CB 0.183 42.138 42.059 -0.173 0.000 1.354 310 L HN 0.014 nan 8.230 nan 0.000 0.569 311 N N 0.712 119.437 118.700 0.042 0.000 2.727 311 N HA -0.259 4.476 4.740 -0.007 0.000 0.249 311 N C -0.789 174.758 175.510 0.062 0.000 1.048 311 N CA 0.487 53.558 53.050 0.035 0.000 0.714 311 N CB -0.889 37.611 38.487 0.021 0.000 0.959 311 N HN 0.561 nan 8.380 nan 0.000 0.544 312 W N 1.308 122.562 121.300 -0.077 0.000 2.632 312 W HA 0.660 5.315 4.660 -0.007 0.000 0.328 312 W C -0.168 176.320 176.519 -0.052 0.000 1.044 312 W CA -0.693 56.610 57.345 -0.071 0.000 1.225 312 W CB 0.866 30.263 29.460 -0.106 0.000 1.396 312 W HN 0.286 nan 8.180 nan 0.000 0.499 313 R N 4.191 123.860 120.500 -1.384 0.000 2.692 313 R HA 0.617 4.953 4.340 -0.007 0.000 0.269 313 R C -1.074 174.413 176.300 -1.355 0.000 1.030 313 R CA -0.913 54.419 56.100 -1.281 0.000 0.882 313 R CB 0.706 30.689 30.300 -0.529 0.000 1.250 313 R HN 0.536 nan 8.270 nan 0.000 0.465 314 V N -0.714 118.659 119.914 -0.901 0.000 3.185 314 V HA 0.392 4.508 4.120 -0.007 0.000 0.305 314 V C 0.854 176.760 176.094 -0.314 0.000 1.090 314 V CA 0.644 62.663 62.300 -0.469 0.000 1.107 314 V CB 1.183 32.890 31.823 -0.194 0.000 1.061 314 V HN 1.108 nan 8.190 nan 0.000 0.480 315 T N -1.246 113.186 114.554 -0.203 0.000 3.009 315 T HA 0.362 4.708 4.350 -0.007 0.000 0.267 315 T C 0.656 175.284 174.700 -0.120 0.000 0.942 315 T CA -0.426 61.579 62.100 -0.157 0.000 0.883 315 T CB 0.068 68.844 68.868 -0.153 0.000 1.192 315 T HN 0.627 nan 8.240 nan 0.000 0.524 316 R N 2.825 123.259 120.500 -0.111 0.000 2.500 316 R HA 0.638 4.974 4.340 -0.007 0.000 0.275 316 R C 0.644 176.936 176.300 -0.012 0.000 1.051 316 R CA -0.008 56.035 56.100 -0.095 0.000 1.088 316 R CB 0.914 31.096 30.300 -0.196 0.000 1.063 316 R HN 0.489 nan 8.270 nan 0.000 0.511 317 T N -1.251 113.308 114.554 0.009 0.000 2.910 317 T HA 0.227 4.573 4.350 -0.007 0.000 0.279 317 T C 0.957 175.695 174.700 0.064 0.000 0.989 317 T CA -0.902 61.210 62.100 0.021 0.000 0.968 317 T CB 0.690 69.555 68.868 -0.004 0.000 1.135 317 T HN 0.397 nan 8.240 nan 0.000 0.562 318 L N 0.535 121.784 121.223 0.043 0.000 2.046 318 L HA -0.020 4.315 4.340 -0.007 0.000 0.208 318 L C 1.991 178.879 176.870 0.030 0.000 1.077 318 L CA 2.030 56.897 54.840 0.046 0.000 0.747 318 L CB -0.995 41.080 42.059 0.027 0.000 0.896 318 L HN 0.677 nan 8.230 nan 0.000 0.432 319 D N -0.209 120.196 120.400 0.009 0.000 2.123 319 D HA -0.211 4.424 4.640 -0.007 0.000 0.196 319 D C 2.067 178.373 176.300 0.010 0.000 0.992 319 D CA 1.592 55.586 54.000 -0.010 0.000 0.833 319 D CB -0.062 40.723 40.800 -0.025 0.000 0.954 319 D HN 0.569 nan 8.370 nan 0.000 0.455 320 E N 0.002 120.229 120.200 0.046 0.000 2.077 320 E HA -0.129 4.217 4.350 -0.007 0.000 0.193 320 E C 2.249 178.959 176.600 0.183 0.000 0.989 320 E CA 0.680 57.135 56.400 0.093 0.000 0.800 320 E CB -0.099 29.648 29.700 0.079 0.000 0.746 320 E HN 0.284 nan 8.360 nan 0.000 0.452 321 M N 0.473 120.191 119.600 0.196 0.000 2.108 321 M HA -0.192 4.284 4.480 -0.007 0.000 0.261 321 M C 2.467 178.807 176.300 0.066 0.000 1.066 321 M CA 1.682 57.049 55.300 0.112 0.000 1.107 321 M CB -0.226 32.419 32.600 0.075 0.000 1.356 321 M HN 0.130 nan 8.290 nan 0.000 0.406 322 A N -0.313 122.532 122.820 0.040 0.000 1.898 322 A HA -0.198 4.118 4.320 -0.007 0.000 0.216 322 A C 1.980 179.486 177.584 -0.130 0.000 1.181 322 A CA 1.550 53.567 52.037 -0.034 0.000 0.620 322 A CB -0.664 18.275 19.000 -0.101 0.000 0.819 322 A HN 0.524 nan 8.150 nan 0.000 0.442 323 Q N -0.370 119.400 119.800 -0.051 0.000 2.050 323 Q HA -0.178 4.158 4.340 -0.007 0.000 0.202 323 Q C 1.512 177.590 176.000 0.129 0.000 0.980 323 Q CA 1.646 57.452 55.803 0.006 0.000 0.840 323 Q CB -0.168 28.571 28.738 0.002 0.000 0.898 323 Q HN 0.577 nan 8.270 nan 0.000 0.424 324 D N -0.577 119.921 120.400 0.162 0.000 2.144 324 D HA -0.103 4.532 4.640 -0.007 0.000 0.200 324 D C 1.759 178.241 176.300 0.304 0.000 0.978 324 D CA 1.275 55.428 54.000 0.255 0.000 0.833 324 D CB -0.213 40.766 40.800 0.299 0.000 0.961 324 D HN 0.181 nan 8.370 nan 0.000 0.470 325 T N -0.016 114.693 114.554 0.259 0.000 2.777 325 T HA -0.142 4.204 4.350 -0.007 0.000 0.266 325 T C 1.640 176.608 174.700 0.446 0.000 1.040 325 T CA 0.667 62.988 62.100 0.369 0.000 1.141 325 T CB -0.305 68.799 68.868 0.392 0.000 0.868 325 T HN 0.394 nan 8.240 nan 0.000 0.444 326 W N 1.668 123.023 121.300 0.092 0.000 2.363 326 W HA -0.187 4.469 4.660 -0.007 0.000 0.296 326 W C 2.144 178.753 176.519 0.150 0.000 1.212 326 W CA 1.294 58.671 57.345 0.053 0.000 1.260 326 W CB -0.425 28.863 29.460 -0.286 0.000 1.131 326 W HN 0.475 nan 8.180 nan 0.000 0.530 327 H N -0.696 118.367 119.070 -0.011 0.000 2.357 327 H HA -0.252 4.299 4.556 -0.007 0.000 0.301 327 H C 2.316 177.634 175.328 -0.017 0.000 1.082 327 H CA 1.957 57.952 56.048 -0.088 0.000 1.342 327 H CB -1.144 28.663 29.762 0.075 0.000 1.389 327 H HN 0.338 nan 8.280 nan 0.000 0.511 328 W N 1.839 123.115 121.300 -0.040 0.000 2.379 328 W HA -0.199 4.457 4.660 -0.007 0.000 0.307 328 W C 2.231 178.687 176.519 -0.105 0.000 1.200 328 W CA 1.239 58.543 57.345 -0.068 0.000 1.297 328 W CB -0.135 29.332 29.460 0.012 0.000 1.140 328 W HN 0.298 nan 8.180 nan 0.000 0.507 329 Q N 1.787 121.388 119.800 -0.332 0.000 2.061 329 Q HA -0.236 4.100 4.340 -0.007 0.000 0.204 329 Q C 2.491 178.145 176.000 -0.577 0.000 0.984 329 Q CA 3.690 59.200 55.803 -0.488 0.000 0.846 329 Q CB -0.782 27.923 28.738 -0.055 0.000 0.902 329 Q HN 0.269 nan 8.270 nan 0.000 0.421 330 S N -0.456 114.808 115.700 -0.726 0.000 2.387 330 S HA -0.086 4.379 4.470 -0.007 0.000 0.226 330 S C 1.896 176.167 174.600 -0.548 0.000 1.026 330 S CA 0.792 58.522 58.200 -0.784 0.000 0.972 330 S CB -0.337 62.091 63.200 -1.286 0.000 0.814 330 S HN 0.451 nan 8.310 nan 0.000 0.477 331 R N 0.693 120.885 120.500 -0.513 0.000 2.189 331 R HA 0.100 4.436 4.340 -0.007 0.000 0.218 331 R C 0.292 176.130 176.300 -0.769 0.000 1.074 331 R CA 1.049 56.818 56.100 -0.551 0.000 0.991 331 R CB -0.173 29.828 30.300 -0.499 0.000 0.883 331 R HN 0.621 nan 8.270 nan 0.000 0.457 332 H N -0.637 118.071 119.070 -0.603 0.000 2.490 332 H HA 0.153 4.705 4.556 -0.007 0.000 0.230 332 H C -2.078 172.835 175.328 -0.692 0.000 1.417 332 H CA -1.668 53.991 56.048 -0.649 0.000 1.449 332 H CB 1.468 30.696 29.762 -0.890 0.000 1.649 332 H HN -0.012 nan 8.280 nan 0.000 0.519 333 P HA -0.170 nan 4.420 nan 0.000 0.218 333 P C 1.236 178.381 177.300 -0.257 0.000 1.146 333 P CA 1.247 64.159 63.100 -0.314 0.000 0.813 333 P CB 0.509 32.072 31.700 -0.228 0.000 0.778 334 Q N -1.156 118.505 119.800 -0.231 0.000 2.282 334 Q HA 0.252 4.587 4.340 -0.007 0.000 0.206 334 Q C 1.366 177.269 176.000 -0.161 0.000 0.878 334 Q CA 0.528 56.237 55.803 -0.156 0.000 0.944 334 Q CB 0.282 28.959 28.738 -0.101 0.000 1.100 334 Q HN 0.217 nan 8.270 nan 0.000 0.509 335 G N 1.101 109.713 108.800 -0.313 0.000 2.552 335 G HA2 -0.326 3.629 3.960 -0.007 0.000 0.265 335 G HA3 -0.326 3.629 3.960 -0.007 0.000 0.265 335 G C -0.683 174.087 174.900 -0.217 0.000 1.234 335 G CA -0.287 44.603 45.100 -0.350 0.000 0.944 335 G HN 0.256 nan 8.290 nan 0.000 0.568 336 Y N 2.937 123.292 120.300 0.092 0.000 2.319 336 Y HA 0.473 5.019 4.550 -0.007 0.000 0.328 336 Y C -1.054 174.863 175.900 0.027 0.000 1.133 336 Y CA -0.987 57.156 58.100 0.073 0.000 1.265 336 Y CB 0.794 39.301 38.460 0.077 0.000 1.218 336 Y HN 0.437 nan 8.280 nan 0.000 0.508 337 P HA 0.081 nan 4.420 nan 0.000 0.275 337 P C -0.871 176.473 177.300 0.074 0.000 1.228 337 P CA -0.311 62.845 63.100 0.094 0.000 0.786 337 P CB 1.337 33.083 31.700 0.077 0.000 0.927 338 D N 0.000 120.428 120.400 0.046 0.000 6.856 338 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 338 D CA 0.000 54.019 54.000 0.031 0.000 0.868 338 D CB 0.000 40.815 40.800 0.025 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683