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 1kvr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSAATVYGD QPKIPYVESF PTGTPQSPYG 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 0.000 176.383 176.300 0.139 0.000 1.140 1 M CA 0.000 55.420 55.300 0.201 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 R N 1.209 121.746 120.500 0.061 0.000 2.215 2 R HA 0.668 5.004 4.340 -0.007 0.000 0.336 2 R C -1.200 175.107 176.300 0.011 0.000 0.996 2 R CA -0.553 55.574 56.100 0.045 0.000 0.847 2 R CB 1.921 32.247 30.300 0.042 0.000 1.127 2 R HN 0.454 nan 8.270 nan 0.000 0.465 3 V N 5.318 125.233 119.914 0.002 0.000 2.656 3 V HA 0.402 4.517 4.120 -0.007 0.000 0.307 3 V C -1.259 174.824 176.094 -0.017 0.000 1.051 3 V CA -1.126 61.161 62.300 -0.022 0.000 0.893 3 V CB 1.992 33.781 31.823 -0.057 0.000 0.999 3 V HN 0.592 nan 8.190 nan 0.000 0.426 4 L N 7.560 128.775 121.223 -0.014 0.000 2.264 4 L HA 0.650 4.986 4.340 -0.007 0.000 0.289 4 L C -0.668 176.213 176.870 0.017 0.000 1.044 4 L CA 0.260 55.095 54.840 -0.010 0.000 0.807 4 L CB 1.535 43.597 42.059 0.005 0.000 1.192 4 L HN 0.502 nan 8.230 nan 0.000 0.425 5 V N 4.587 124.526 119.914 0.043 0.000 2.275 5 V HA 0.324 4.439 4.120 -0.007 0.000 0.272 5 V C 0.474 176.663 176.094 0.158 0.000 1.028 5 V CA -0.359 62.008 62.300 0.113 0.000 0.810 5 V CB 0.973 32.888 31.823 0.152 0.000 1.043 5 V HN 0.901 nan 8.190 nan 0.000 0.453 6 T N 1.180 115.849 114.554 0.193 0.000 2.918 6 T HA 0.476 4.822 4.350 -0.007 0.000 0.302 6 T C 1.286 176.152 174.700 0.278 0.000 1.045 6 T CA 0.539 62.781 62.100 0.236 0.000 1.114 6 T CB 1.307 70.406 68.868 0.384 0.000 0.965 6 T HN 1.726 nan 8.240 nan 0.000 0.540 7 G N 1.574 110.501 108.800 0.212 0.000 2.168 7 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.257 7 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.257 7 G C 1.116 176.089 174.900 0.122 0.000 0.997 7 G CA 0.367 45.574 45.100 0.180 0.000 0.708 7 G HN 1.487 nan 8.290 nan 0.000 0.520 8 G N 0.399 109.281 108.800 0.138 0.000 2.479 8 G HA2 0.054 4.010 3.960 -0.007 0.000 0.220 8 G HA3 0.054 4.010 3.960 -0.007 0.000 0.220 8 G C 1.819 176.698 174.900 -0.035 0.000 1.115 8 G CA 1.808 46.942 45.100 0.057 0.000 0.757 8 G HN 1.559 nan 8.290 nan 0.000 0.560 9 S N -0.192 115.507 115.700 -0.001 0.000 2.575 9 S HA 0.402 4.868 4.470 -0.007 0.000 0.215 9 S C 1.343 175.874 174.600 -0.115 0.000 0.966 9 S CA 0.105 58.247 58.200 -0.098 0.000 0.911 9 S CB 0.441 63.575 63.200 -0.111 0.000 0.780 9 S HN 0.462 nan 8.310 nan 0.000 0.514 10 G N 0.485 109.246 108.800 -0.066 0.000 2.535 10 G HA2 0.343 4.299 3.960 -0.007 0.000 0.282 10 G HA3 0.343 4.299 3.960 -0.007 0.000 0.282 10 G C 0.318 175.220 174.900 0.003 0.000 1.350 10 G CA -0.473 44.618 45.100 -0.016 0.000 1.039 10 G HN 0.146 nan 8.290 nan 0.000 0.509 11 Y N -0.058 120.198 120.300 -0.073 0.000 2.014 11 Y HA -0.189 4.356 4.550 -0.007 0.000 0.270 11 Y C 2.649 178.489 175.900 -0.101 0.000 1.145 11 Y CA 2.044 60.115 58.100 -0.047 0.000 1.106 11 Y CB -0.531 37.913 38.460 -0.027 0.000 0.968 11 Y HN 0.267 nan 8.280 nan 0.000 0.484 12 I N -0.020 120.249 120.570 -0.502 0.000 2.252 12 I HA -0.203 3.963 4.170 -0.007 0.000 0.245 12 I C 2.663 178.201 176.117 -0.965 0.000 1.102 12 I CA 1.314 62.131 61.300 -0.805 0.000 1.385 12 I CB -1.112 36.460 38.000 -0.714 0.000 1.064 12 I HN 0.406 nan 8.210 nan 0.000 0.414 13 G N 0.973 109.074 108.800 -1.165 0.000 2.418 13 G HA2 -0.285 3.671 3.960 -0.007 0.000 0.217 13 G HA3 -0.285 3.671 3.960 -0.007 0.000 0.217 13 G C 1.832 176.464 174.900 -0.447 0.000 1.158 13 G CA 1.136 45.567 45.100 -1.116 0.000 0.771 13 G HN 0.507 nan 8.290 nan 0.000 0.545 14 S N 0.673 116.193 115.700 -0.300 0.000 2.359 14 S HA -0.230 4.235 4.470 -0.007 0.000 0.224 14 S C 2.067 176.507 174.600 -0.267 0.000 1.035 14 S CA 1.878 59.925 58.200 -0.254 0.000 1.018 14 S CB -0.782 62.250 63.200 -0.280 0.000 0.876 14 S HN 0.525 nan 8.310 nan 0.000 0.448 15 H N 1.371 120.298 119.070 -0.237 0.000 2.389 15 H HA 0.073 4.625 4.556 -0.007 0.000 0.299 15 H C 2.472 177.723 175.328 -0.129 0.000 1.081 15 H CA 1.846 57.805 56.048 -0.148 0.000 1.345 15 H CB -0.772 28.876 29.762 -0.189 0.000 1.393 15 H HN 0.432 nan 8.280 nan 0.000 0.520 16 T N -0.598 113.892 114.554 -0.107 0.000 2.777 16 T HA -0.176 4.169 4.350 -0.007 0.000 0.266 16 T C 2.339 177.042 174.700 0.005 0.000 1.040 16 T CA 1.283 63.352 62.100 -0.052 0.000 1.141 16 T CB -0.589 68.235 68.868 -0.074 0.000 0.868 16 T HN 0.464 nan 8.240 nan 0.000 0.444 17 C N 0.976 120.255 119.300 -0.036 0.000 2.413 17 C HA -0.034 4.422 4.460 -0.007 0.000 0.276 17 C C 2.840 177.822 174.990 -0.012 0.000 1.248 17 C CA 0.221 59.229 59.018 -0.017 0.000 1.742 17 C CB -1.192 26.511 27.740 -0.061 0.000 2.017 17 C HN 0.357 nan 8.230 nan 0.000 0.481 18 V N 0.691 120.582 119.914 -0.038 0.000 2.255 18 V HA -0.266 3.850 4.120 -0.007 0.000 0.247 18 V C 2.636 178.757 176.094 0.045 0.000 1.051 18 V CA 1.930 64.221 62.300 -0.015 0.000 1.018 18 V CB -0.696 31.106 31.823 -0.035 0.000 0.641 18 V HN 0.539 nan 8.190 nan 0.000 0.445 19 Q N -0.612 119.231 119.800 0.071 0.000 2.170 19 Q HA -0.105 4.231 4.340 -0.007 0.000 0.203 19 Q C 2.221 178.291 176.000 0.116 0.000 0.976 19 Q CA 1.470 57.330 55.803 0.095 0.000 0.858 19 Q CB -0.483 28.317 28.738 0.103 0.000 0.907 19 Q HN 0.561 nan 8.270 nan 0.000 0.433 20 L N -0.116 121.178 121.223 0.119 0.000 2.027 20 L HA -0.176 4.160 4.340 -0.007 0.000 0.206 20 L C 2.391 179.377 176.870 0.193 0.000 1.074 20 L CA 0.858 55.813 54.840 0.192 0.000 0.745 20 L CB -0.481 41.648 42.059 0.118 0.000 0.898 20 L HN 0.168 nan 8.230 nan 0.000 0.433 21 L N -0.870 120.412 121.223 0.099 0.000 2.046 21 L HA -0.227 4.108 4.340 -0.007 0.000 0.208 21 L C 2.731 179.624 176.870 0.039 0.000 1.077 21 L CA 1.051 55.926 54.840 0.059 0.000 0.747 21 L CB -0.579 41.494 42.059 0.024 0.000 0.896 21 L HN 0.336 nan 8.230 nan 0.000 0.432 22 Q N -0.240 119.589 119.800 0.048 0.000 2.291 22 Q HA -0.158 4.178 4.340 -0.007 0.000 0.206 22 Q C 1.198 177.207 176.000 0.016 0.000 0.976 22 Q CA 1.038 56.862 55.803 0.036 0.000 0.875 22 Q CB -0.357 28.412 28.738 0.052 0.000 0.927 22 Q HN 0.489 nan 8.270 nan 0.000 0.450 23 N N -0.639 118.075 118.700 0.023 0.000 2.270 23 N HA 0.102 4.837 4.740 -0.007 0.000 0.198 23 N C 0.440 175.786 175.510 -0.274 0.000 1.117 23 N CA 0.694 53.706 53.050 -0.064 0.000 0.845 23 N CB 0.743 39.251 38.487 0.034 0.000 0.980 23 N HN 0.337 nan 8.380 nan 0.000 0.486 24 G N 0.339 109.042 108.800 -0.161 0.000 2.160 24 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.251 24 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.251 24 G C -0.200 174.588 174.900 -0.186 0.000 1.008 24 G CA -0.030 44.978 45.100 -0.154 0.000 0.724 24 G HN 0.426 nan 8.290 nan 0.000 0.514 25 H N 0.598 119.678 119.070 0.017 0.000 2.547 25 H HA 0.278 4.830 4.556 -0.007 0.000 0.362 25 H C -0.102 175.235 175.328 0.014 0.000 1.181 25 H CA -0.001 56.056 56.048 0.015 0.000 1.376 25 H CB 0.761 30.533 29.762 0.017 0.000 1.488 25 H HN 0.258 nan 8.280 nan 0.000 0.583 26 D N 2.012 122.500 120.400 0.148 0.000 2.347 26 D HA 0.155 4.791 4.640 -0.007 0.000 0.235 26 D C -0.268 176.069 176.300 0.063 0.000 1.149 26 D CA -0.253 53.798 54.000 0.085 0.000 0.850 26 D CB 1.668 42.513 40.800 0.075 0.000 1.061 26 D HN 0.070 nan 8.370 nan 0.000 0.487 27 V N 3.847 123.779 119.914 0.031 0.000 2.398 27 V HA 0.313 4.429 4.120 -0.007 0.000 0.286 27 V C 0.135 176.198 176.094 -0.052 0.000 1.026 27 V CA -0.715 61.584 62.300 -0.002 0.000 0.868 27 V CB 1.358 33.182 31.823 0.003 0.000 0.982 27 V HN 0.317 nan 8.190 nan 0.000 0.443 28 I N 6.281 126.805 120.570 -0.076 0.000 2.355 28 I HA 0.452 4.618 4.170 -0.007 0.000 0.288 28 I C -0.114 175.953 176.117 -0.084 0.000 0.999 28 I CA 0.050 61.259 61.300 -0.152 0.000 1.163 28 I CB 1.435 39.236 38.000 -0.331 0.000 1.316 28 I HN 0.401 nan 8.210 nan 0.000 0.454 29 I N 6.442 126.985 120.570 -0.045 0.000 2.353 29 I HA 0.352 4.518 4.170 -0.007 0.000 0.293 29 I C -0.748 175.334 176.117 -0.058 0.000 0.992 29 I CA -0.717 60.605 61.300 0.037 0.000 1.268 29 I CB 1.437 39.548 38.000 0.184 0.000 1.387 29 I HN 0.319 nan 8.210 nan 0.000 0.478 30 L N 7.149 128.356 121.223 -0.025 0.000 2.343 30 L HA 0.602 4.938 4.340 -0.007 0.000 0.278 30 L C -1.585 175.286 176.870 0.003 0.000 0.996 30 L CA 0.128 54.908 54.840 -0.101 0.000 0.831 30 L CB 1.279 43.303 42.059 -0.058 0.000 1.232 30 L HN 0.669 nan 8.230 nan 0.000 0.413 31 D N 3.024 123.406 120.400 -0.031 0.000 2.736 31 D HA 0.200 4.836 4.640 -0.007 0.000 0.223 31 D C 0.000 176.357 176.300 0.094 0.000 1.231 31 D CA -0.179 53.889 54.000 0.113 0.000 0.818 31 D CB 2.128 43.079 40.800 0.252 0.000 1.587 31 D HN 0.667 nan 8.370 nan 0.000 0.463 32 N N 3.046 121.803 118.700 0.096 0.000 2.280 32 N HA 0.034 4.770 4.740 -0.007 0.000 0.192 32 N C 1.033 176.603 175.510 0.099 0.000 1.109 32 N CA 0.142 53.240 53.050 0.081 0.000 0.855 32 N CB -0.276 38.245 38.487 0.058 0.000 0.974 32 N HN 0.623 nan 8.380 nan 0.000 0.482 33 L N -0.695 120.600 121.223 0.120 0.000 4.232 33 L HA -0.318 4.018 4.340 -0.007 0.000 0.415 33 L C 1.410 178.320 176.870 0.066 0.000 1.168 33 L CA 0.591 55.488 54.840 0.095 0.000 0.966 33 L CB -2.947 39.173 42.059 0.102 0.000 2.052 33 L HN 0.535 nan 8.230 nan 0.000 0.887 34 C N -3.010 116.327 119.300 0.061 0.000 2.448 34 C HA 0.134 4.590 4.460 -0.007 0.000 0.280 34 C C 1.624 176.643 174.990 0.049 0.000 1.398 34 C CA 1.093 60.140 59.018 0.048 0.000 1.774 34 C CB -0.555 27.207 27.740 0.037 0.000 1.888 34 C HN 0.717 nan 8.230 nan 0.000 0.519 35 N N 0.511 119.243 118.700 0.053 0.000 2.307 35 N HA 0.209 4.945 4.740 -0.007 0.000 0.248 35 N C -0.478 175.067 175.510 0.059 0.000 1.322 35 N CA 0.556 53.641 53.050 0.058 0.000 0.861 35 N CB 0.812 39.335 38.487 0.060 0.000 1.303 35 N HN 0.813 nan 8.380 nan 0.000 0.498 36 S N -1.719 114.006 115.700 0.043 0.000 2.643 36 S HA 0.599 5.065 4.470 -0.007 0.000 0.270 36 S C -1.208 173.381 174.600 -0.019 0.000 1.166 36 S CA -0.921 57.284 58.200 0.008 0.000 0.815 36 S CB 2.254 65.436 63.200 -0.030 0.000 1.139 36 S HN 0.013 nan 8.310 nan 0.000 0.472 37 K N -0.192 120.150 120.400 -0.097 0.000 2.375 37 K HA 0.500 4.816 4.320 -0.007 0.000 0.249 37 K C 0.478 176.942 176.600 -0.226 0.000 0.942 37 K CA -0.960 55.264 56.287 -0.106 0.000 0.806 37 K CB 1.999 34.475 32.500 -0.040 0.000 1.227 37 K HN 0.554 nan 8.250 nan 0.000 0.430 38 R N 0.398 120.772 120.500 -0.211 0.000 2.200 38 R HA -0.143 4.192 4.340 -0.007 0.000 0.234 38 R C 1.848 177.980 176.300 -0.280 0.000 1.127 38 R CA 1.903 57.806 56.100 -0.328 0.000 0.989 38 R CB -0.124 30.042 30.300 -0.223 0.000 0.869 38 R HN 0.709 nan 8.270 nan 0.000 0.459 39 S N -0.349 115.238 115.700 -0.188 0.000 2.465 39 S HA -0.108 4.357 4.470 -0.007 0.000 0.241 39 S C 1.882 176.344 174.600 -0.230 0.000 1.000 39 S CA 1.158 59.281 58.200 -0.127 0.000 0.964 39 S CB -0.104 63.103 63.200 0.011 0.000 0.763 39 S HN 0.209 nan 8.310 nan 0.000 0.512 40 V N 1.309 120.928 119.914 -0.491 0.000 2.951 40 V HA 0.131 4.247 4.120 -0.007 0.000 0.255 40 V C 1.984 177.855 176.094 -0.372 0.000 1.088 40 V CA 0.780 62.696 62.300 -0.641 0.000 1.109 40 V CB -0.592 30.586 31.823 -1.075 0.000 0.724 40 V HN 0.580 nan 8.190 nan 0.000 0.471 41 L N 1.063 122.078 121.223 -0.346 0.000 2.013 41 L HA -0.125 4.211 4.340 -0.007 0.000 0.212 41 L C 0.078 176.842 176.870 -0.176 0.000 1.073 41 L CA 2.104 56.772 54.840 -0.286 0.000 0.753 41 L CB -2.100 39.741 42.059 -0.363 0.000 0.890 41 L HN 0.370 nan 8.230 nan 0.000 0.432 42 P HA -0.072 nan 4.420 nan 0.000 0.219 42 P C 1.883 179.139 177.300 -0.075 0.000 1.150 42 P CA 0.999 64.058 63.100 -0.068 0.000 0.814 42 P CB 0.002 31.678 31.700 -0.040 0.000 0.787 43 V N 0.026 119.878 119.914 -0.104 0.000 2.358 43 V HA -0.202 3.913 4.120 -0.007 0.000 0.246 43 V C 2.548 178.545 176.094 -0.161 0.000 1.047 43 V CA 1.387 63.620 62.300 -0.112 0.000 1.035 43 V CB -1.164 30.607 31.823 -0.087 0.000 0.658 43 V HN 0.005 nan 8.190 nan 0.000 0.452 44 I N 0.501 120.959 120.570 -0.187 0.000 2.127 44 I HA -0.321 3.844 4.170 -0.007 0.000 0.241 44 I C 2.698 178.738 176.117 -0.128 0.000 1.075 44 I CA 2.362 63.551 61.300 -0.186 0.000 1.334 44 I CB -0.372 37.513 38.000 -0.192 0.000 1.040 44 I HN 0.451 nan 8.210 nan 0.000 0.405 45 E N 1.335 121.477 120.200 -0.096 0.000 2.058 45 E HA -0.307 4.039 4.350 -0.007 0.000 0.194 45 E C 2.365 178.948 176.600 -0.029 0.000 0.997 45 E CA 1.494 57.870 56.400 -0.041 0.000 0.801 45 E CB -0.118 29.597 29.700 0.025 0.000 0.746 45 E HN 0.303 nan 8.360 nan 0.000 0.450 46 R N 0.254 120.728 120.500 -0.043 0.000 2.073 46 R HA -0.113 4.223 4.340 -0.007 0.000 0.234 46 R C 2.445 178.713 176.300 -0.054 0.000 1.134 46 R CA 1.615 57.693 56.100 -0.037 0.000 0.952 46 R CB -0.249 30.028 30.300 -0.039 0.000 0.850 46 R HN 0.279 nan 8.270 nan 0.000 0.433 47 L N -0.535 120.623 121.223 -0.110 0.000 2.156 47 L HA 0.052 4.387 4.340 -0.007 0.000 0.208 47 L C 2.537 179.374 176.870 -0.054 0.000 1.095 47 L CA 1.100 55.859 54.840 -0.134 0.000 0.770 47 L CB -0.516 41.325 42.059 -0.362 0.000 0.914 47 L HN 0.441 nan 8.230 nan 0.000 0.439 48 G N -0.761 108.007 108.800 -0.053 0.000 2.448 48 G HA2 0.091 4.047 3.960 -0.007 0.000 0.218 48 G HA3 0.091 4.047 3.960 -0.007 0.000 0.218 48 G C 1.333 176.235 174.900 0.004 0.000 1.135 48 G CA 0.622 45.713 45.100 -0.015 0.000 0.784 48 G HN 0.525 nan 8.290 nan 0.000 0.543 49 G N -0.818 107.982 108.800 0.000 0.000 2.143 49 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.248 49 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.248 49 G C 0.115 175.028 174.900 0.022 0.000 0.991 49 G CA 0.925 46.032 45.100 0.012 0.000 0.689 49 G HN 0.884 nan 8.290 nan 0.000 0.522 50 K N -0.848 119.568 120.400 0.027 0.000 2.568 50 K HA 0.493 4.809 4.320 -0.007 0.000 0.273 50 K C -1.079 175.566 176.600 0.074 0.000 0.951 50 K CA -0.879 55.438 56.287 0.051 0.000 0.854 50 K CB 1.150 33.671 32.500 0.036 0.000 1.424 50 K HN 0.256 nan 8.250 nan 0.000 0.427 51 H N 3.183 122.256 119.070 0.005 0.000 2.620 51 H HA 0.396 4.948 4.556 -0.007 0.000 0.313 51 H C -2.293 173.045 175.328 0.017 0.000 1.075 51 H CA -1.217 54.835 56.048 0.007 0.000 1.397 51 H CB 1.104 30.873 29.762 0.011 0.000 1.446 51 H HN 0.283 nan 8.280 nan 0.000 0.493 52 P HA 0.212 nan 4.420 nan 0.000 0.293 52 P C -0.746 176.220 177.300 -0.556 0.000 1.291 52 P CA -0.781 62.099 63.100 -0.368 0.000 0.867 52 P CB 1.718 33.286 31.700 -0.221 0.000 1.074 53 T N 2.581 117.002 114.554 -0.223 0.000 2.856 53 T HA 0.398 4.744 4.350 -0.007 0.000 0.292 53 T C -0.558 174.143 174.700 0.002 0.000 0.980 53 T CA 0.272 62.328 62.100 -0.074 0.000 1.091 53 T CB -0.054 68.800 68.868 -0.022 0.000 0.936 53 T HN 0.249 nan 8.240 nan 0.000 0.503 54 F N 3.491 123.390 119.950 -0.085 0.000 2.520 54 F HA 0.663 5.185 4.527 -0.007 0.000 0.322 54 F C -1.190 174.594 175.800 -0.026 0.000 1.103 54 F CA -1.043 56.917 58.000 -0.067 0.000 0.926 54 F CB 1.271 40.240 39.000 -0.052 0.000 1.154 54 F HN 0.269 nan 8.300 nan 0.000 0.453 55 V N 5.246 124.550 119.914 -1.016 0.000 2.525 55 V HA 0.291 4.407 4.120 -0.007 0.000 0.299 55 V C -0.619 174.797 176.094 -1.131 0.000 1.034 55 V CA -0.944 60.893 62.300 -0.771 0.000 0.863 55 V CB 1.592 33.199 31.823 -0.361 0.000 0.999 55 V HN 0.774 nan 8.190 nan 0.000 0.423 56 E N 2.921 122.684 120.200 -0.730 0.000 2.194 56 E HA 0.645 4.991 4.350 -0.007 0.000 0.284 56 E C 0.119 176.616 176.600 -0.173 0.000 1.035 56 E CA 0.131 56.314 56.400 -0.361 0.000 0.836 56 E CB 1.300 31.007 29.700 0.011 0.000 1.070 56 E HN 0.971 nan 8.360 nan 0.000 0.401 57 G N 3.345 112.080 108.800 -0.108 0.000 2.349 57 G HA2 0.086 4.042 3.960 -0.007 0.000 0.294 57 G HA3 0.086 4.042 3.960 -0.007 0.000 0.294 57 G C -1.788 173.107 174.900 -0.009 0.000 1.380 57 G CA -0.735 44.336 45.100 -0.048 0.000 0.811 57 G HN 0.501 nan 8.290 nan 0.000 0.519 58 D N -0.087 120.319 120.400 0.010 0.000 2.362 58 D HA 0.339 4.975 4.640 -0.007 0.000 0.247 58 D C 1.955 178.281 176.300 0.043 0.000 1.050 58 D CA -0.583 53.438 54.000 0.034 0.000 0.839 58 D CB 1.930 42.749 40.800 0.032 0.000 1.283 58 D HN 0.464 nan 8.370 nan 0.000 0.477 59 I N 1.013 121.627 120.570 0.074 0.000 2.530 59 I HA -0.207 3.958 4.170 -0.007 0.000 0.257 59 I C 1.682 177.829 176.117 0.049 0.000 1.179 59 I CA 0.794 62.142 61.300 0.079 0.000 1.440 59 I CB -0.140 37.952 38.000 0.153 0.000 1.087 59 I HN 0.125 nan 8.210 nan 0.000 0.440 60 R N 1.210 121.738 120.500 0.047 0.000 2.280 60 R HA 0.019 4.355 4.340 -0.007 0.000 0.207 60 R C 0.797 177.109 176.300 0.020 0.000 1.043 60 R CA 0.330 56.449 56.100 0.032 0.000 1.006 60 R CB -0.474 29.846 30.300 0.034 0.000 0.885 60 R HN 0.349 nan 8.270 nan 0.000 0.467 61 N N 1.891 120.603 118.700 0.020 0.000 2.807 61 N HA -0.057 4.679 4.740 -0.007 0.000 0.259 61 N C 0.483 176.000 175.510 0.011 0.000 1.149 61 N CA 0.158 53.216 53.050 0.014 0.000 1.042 61 N CB 0.737 39.232 38.487 0.013 0.000 1.367 61 N HN 0.211 nan 8.380 nan 0.000 0.516 62 E N 2.564 122.768 120.200 0.006 0.000 2.118 62 E HA -0.219 4.127 4.350 -0.007 0.000 0.195 62 E C 1.354 177.958 176.600 0.008 0.000 0.992 62 E CA 1.315 57.717 56.400 0.004 0.000 0.804 62 E CB 0.173 29.870 29.700 -0.005 0.000 0.741 62 E HN 0.644 nan 8.360 nan 0.000 0.458 63 A N 0.846 123.671 122.820 0.007 0.000 1.898 63 A HA -0.145 4.171 4.320 -0.007 0.000 0.216 63 A C 2.119 179.713 177.584 0.016 0.000 1.181 63 A CA 1.272 53.314 52.037 0.009 0.000 0.620 63 A CB -0.584 18.420 19.000 0.006 0.000 0.819 63 A HN 0.391 nan 8.150 nan 0.000 0.442 64 L N -0.967 120.266 121.223 0.016 0.000 2.056 64 L HA -0.105 4.231 4.340 -0.007 0.000 0.207 64 L C 2.284 179.171 176.870 0.029 0.000 1.078 64 L CA 1.804 56.656 54.840 0.020 0.000 0.749 64 L CB -0.444 41.621 42.059 0.010 0.000 0.901 64 L HN 0.267 nan 8.230 nan 0.000 0.433 65 M N -0.919 118.696 119.600 0.026 0.000 2.108 65 M HA -0.164 4.311 4.480 -0.007 0.000 0.261 65 M C 2.211 178.541 176.300 0.050 0.000 1.066 65 M CA 2.029 57.349 55.300 0.034 0.000 1.107 65 M CB -1.855 30.761 32.600 0.027 0.000 1.356 65 M HN 0.274 nan 8.290 nan 0.000 0.406 66 T N 0.073 114.653 114.554 0.043 0.000 2.746 66 T HA -0.187 4.158 4.350 -0.007 0.000 0.267 66 T C 1.819 176.567 174.700 0.081 0.000 1.039 66 T CA 1.680 63.812 62.100 0.053 0.000 1.142 66 T CB -0.204 68.681 68.868 0.028 0.000 0.866 66 T HN 0.480 nan 8.240 nan 0.000 0.444 67 E N 0.408 120.650 120.200 0.070 0.000 2.077 67 E HA -0.095 4.251 4.350 -0.007 0.000 0.193 67 E C 2.168 178.840 176.600 0.121 0.000 0.989 67 E CA 0.879 57.331 56.400 0.087 0.000 0.800 67 E CB -0.196 29.538 29.700 0.057 0.000 0.746 67 E HN 0.476 nan 8.360 nan 0.000 0.452 68 I N 0.786 121.428 120.570 0.121 0.000 2.179 68 I HA -0.313 3.853 4.170 -0.007 0.000 0.242 68 I C 2.400 178.652 176.117 0.225 0.000 1.088 68 I CA 0.898 62.317 61.300 0.198 0.000 1.357 68 I CB -0.202 37.860 38.000 0.102 0.000 1.051 68 I HN 0.213 nan 8.210 nan 0.000 0.409 69 L N -0.258 121.049 121.223 0.141 0.000 1.990 69 L HA -0.313 4.023 4.340 -0.007 0.000 0.213 69 L C 2.722 179.660 176.870 0.113 0.000 1.072 69 L CA 1.785 56.696 54.840 0.118 0.000 0.755 69 L CB -0.842 41.275 42.059 0.098 0.000 0.889 69 L HN 0.323 nan 8.230 nan 0.000 0.432 70 H N -0.131 118.964 119.070 0.042 0.000 2.333 70 H HA -0.149 4.403 4.556 -0.007 0.000 0.302 70 H C 1.904 177.223 175.328 -0.014 0.000 1.075 70 H CA 1.719 57.775 56.048 0.013 0.000 1.348 70 H CB 0.015 29.779 29.762 0.002 0.000 1.393 70 H HN 0.215 nan 8.280 nan 0.000 0.509 71 D N -0.493 119.881 120.400 -0.043 0.000 2.149 71 D HA -0.148 4.488 4.640 -0.007 0.000 0.198 71 D C 1.099 177.138 176.300 -0.435 0.000 0.990 71 D CA 1.306 55.162 54.000 -0.240 0.000 0.839 71 D CB -0.179 40.453 40.800 -0.280 0.000 0.948 71 D HN 0.634 nan 8.370 nan 0.000 0.460 72 H N -0.701 118.329 119.070 -0.067 0.000 2.542 72 H HA 0.480 5.032 4.556 -0.007 0.000 0.283 72 H C 0.495 175.781 175.328 -0.069 0.000 1.059 72 H CA 0.328 56.344 56.048 -0.053 0.000 1.162 72 H CB 0.431 30.180 29.762 -0.021 0.000 1.539 72 H HN -0.020 nan 8.280 nan 0.000 0.543 73 A N 1.623 124.409 122.820 -0.058 0.000 2.511 73 A HA -0.206 4.110 4.320 -0.007 0.000 0.297 73 A C 0.492 178.076 177.584 -0.001 0.000 1.476 73 A CA 0.178 52.172 52.037 -0.071 0.000 0.757 73 A CB -2.289 16.666 19.000 -0.075 0.000 1.072 73 A HN 0.298 nan 8.150 nan 0.000 0.413 74 I N 0.546 121.131 120.570 0.026 0.000 2.692 74 I HA 0.065 4.231 4.170 -0.007 0.000 0.284 74 I C 1.044 177.157 176.117 -0.007 0.000 1.159 74 I CA 0.370 61.684 61.300 0.022 0.000 1.423 74 I CB 0.479 38.499 38.000 0.033 0.000 1.380 74 I HN 0.456 nan 8.210 nan 0.000 0.580 75 D N 2.521 122.913 120.400 -0.014 0.000 2.380 75 D HA 0.026 4.661 4.640 -0.007 0.000 0.212 75 D C 0.749 177.015 176.300 -0.057 0.000 1.021 75 D CA 0.863 54.843 54.000 -0.034 0.000 0.884 75 D CB 0.972 41.760 40.800 -0.019 0.000 1.001 75 D HN 0.545 nan 8.370 nan 0.000 0.506 76 T N 0.140 114.667 114.554 -0.045 0.000 2.932 76 T HA 0.425 4.771 4.350 -0.007 0.000 0.318 76 T C -1.765 172.915 174.700 -0.033 0.000 1.265 76 T CA -0.549 61.521 62.100 -0.050 0.000 1.036 76 T CB 1.839 70.669 68.868 -0.063 0.000 1.209 76 T HN -0.302 nan 8.240 nan 0.000 0.484 77 V N 5.395 125.300 119.914 -0.014 0.000 2.495 77 V HA 0.588 4.704 4.120 -0.007 0.000 0.298 77 V C -0.282 175.688 176.094 -0.207 0.000 1.031 77 V CA -0.782 61.502 62.300 -0.027 0.000 0.871 77 V CB 1.653 33.552 31.823 0.128 0.000 0.988 77 V HN 0.792 nan 8.190 nan 0.000 0.432 78 I N 4.119 124.576 120.570 -0.189 0.000 2.359 78 I HA 0.310 4.475 4.170 -0.007 0.000 0.284 78 I C -0.424 175.502 176.117 -0.318 0.000 1.018 78 I CA -0.578 60.528 61.300 -0.324 0.000 1.173 78 I CB 0.825 38.687 38.000 -0.229 0.000 1.326 78 I HN 0.617 nan 8.210 nan 0.000 0.462 79 H N 6.596 125.323 119.070 -0.573 0.000 3.008 79 H HA 0.272 4.823 4.556 -0.007 0.000 0.268 79 H C -0.179 175.017 175.328 -0.219 0.000 1.323 79 H CA -0.408 55.476 56.048 -0.273 0.000 1.401 79 H CB 0.187 29.885 29.762 -0.107 0.000 1.556 79 H HN 0.433 nan 8.280 nan 0.000 0.502 80 F N 1.836 121.702 119.950 -0.141 0.000 2.678 80 F HA 0.339 4.862 4.527 -0.007 0.000 0.291 80 F C 1.668 177.355 175.800 -0.189 0.000 1.123 80 F CA 0.361 58.269 58.000 -0.153 0.000 1.395 80 F CB -0.122 38.847 39.000 -0.052 0.000 1.121 80 F HN 0.515 nan 8.300 nan 0.000 0.592 81 A N 0.803 123.614 122.820 -0.016 0.000 2.511 81 A HA 0.503 4.819 4.320 -0.007 0.000 0.242 81 A C 0.733 178.309 177.584 -0.014 0.000 1.069 81 A CA 1.020 53.087 52.037 0.050 0.000 0.763 81 A CB -0.715 18.404 19.000 0.198 0.000 1.001 81 A HN 0.546 nan 8.150 nan 0.000 0.498 82 G N 0.129 108.963 108.800 0.058 0.000 2.341 82 G HA2 0.424 4.380 3.960 -0.007 0.000 0.293 82 G HA3 0.424 4.380 3.960 -0.007 0.000 0.293 82 G C -1.356 173.559 174.900 0.024 0.000 1.298 82 G CA -0.924 44.211 45.100 0.057 0.000 0.868 82 G HN 0.831 nan 8.290 nan 0.000 0.540 83 L N 0.100 121.289 121.223 -0.057 0.000 2.331 83 L HA 0.662 4.997 4.340 -0.007 0.000 0.275 83 L C 0.806 177.775 176.870 0.165 0.000 1.022 83 L CA -0.796 53.941 54.840 -0.170 0.000 0.812 83 L CB 2.105 43.661 42.059 -0.838 0.000 1.257 83 L HN 0.924 nan 8.230 nan 0.000 0.435 84 K N 0.493 121.007 120.400 0.190 0.000 2.586 84 K HA 0.408 4.724 4.320 -0.007 0.000 0.198 84 K C -0.152 176.273 176.600 -0.292 0.000 1.170 84 K CA -0.366 55.850 56.287 -0.117 0.000 1.069 84 K CB 0.997 33.432 32.500 -0.108 0.000 0.944 84 K HN 0.422 nan 8.250 nan 0.000 0.572 85 A N 1.520 124.376 122.820 0.061 0.000 2.350 85 A HA 0.341 4.657 4.320 -0.007 0.000 0.293 85 A C 1.291 178.734 177.584 -0.234 0.000 1.231 85 A CA -0.616 51.387 52.037 -0.058 0.000 0.883 85 A CB 0.261 19.298 19.000 0.061 0.000 1.133 85 A HN 0.088 nan 8.150 nan 0.000 0.533 86 V N 4.072 123.824 119.914 -0.269 0.000 2.231 86 V HA -0.279 3.837 4.120 -0.007 0.000 0.248 86 V C 2.820 178.800 176.094 -0.189 0.000 1.054 86 V CA 2.820 64.989 62.300 -0.218 0.000 1.015 86 V CB -1.341 30.415 31.823 -0.112 0.000 0.638 86 V HN 0.961 nan 8.190 nan 0.000 0.444 87 G N -1.056 107.669 108.800 -0.125 0.000 2.440 87 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.218 87 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.218 87 G C 1.562 176.389 174.900 -0.121 0.000 1.154 87 G CA 0.999 46.039 45.100 -0.100 0.000 0.767 87 G HN 0.600 nan 8.290 nan 0.000 0.552 88 E N 0.920 121.042 120.200 -0.129 0.000 2.110 88 E HA -0.164 4.182 4.350 -0.007 0.000 0.193 88 E C 2.707 179.152 176.600 -0.258 0.000 0.988 88 E CA 1.375 57.715 56.400 -0.100 0.000 0.804 88 E CB -0.163 29.553 29.700 0.027 0.000 0.745 88 E HN 0.539 nan 8.360 nan 0.000 0.458 89 S N -0.299 115.014 115.700 -0.645 0.000 2.399 89 S HA -0.117 4.349 4.470 -0.007 0.000 0.231 89 S C 2.025 176.421 174.600 -0.341 0.000 1.022 89 S CA 1.180 58.815 58.200 -0.941 0.000 0.983 89 S CB -0.314 62.176 63.200 -1.183 0.000 0.803 89 S HN 0.160 nan 8.310 nan 0.000 0.480 90 V N 1.499 121.288 119.914 -0.209 0.000 2.548 90 V HA -0.069 4.047 4.120 -0.007 0.000 0.249 90 V C 2.820 178.886 176.094 -0.046 0.000 1.055 90 V CA 1.581 63.825 62.300 -0.093 0.000 1.065 90 V CB -0.630 31.152 31.823 -0.069 0.000 0.681 90 V HN 0.474 nan 8.190 nan 0.000 0.462 91 Q N 0.147 119.917 119.800 -0.050 0.000 2.269 91 Q HA 0.061 4.397 4.340 -0.007 0.000 0.201 91 Q C 0.977 176.993 176.000 0.028 0.000 0.946 91 Q CA 0.859 56.659 55.803 -0.005 0.000 0.877 91 Q CB 0.127 28.866 28.738 0.002 0.000 0.963 91 Q HN 0.546 nan 8.270 nan 0.000 0.472 92 K N 0.710 121.132 120.400 0.037 0.000 3.146 92 K HA 0.189 4.505 4.320 -0.007 0.000 0.168 92 K C -2.024 174.671 176.600 0.158 0.000 1.075 92 K CA -1.117 55.236 56.287 0.109 0.000 0.843 92 K CB 1.551 34.150 32.500 0.165 0.000 1.002 92 K HN -0.117 nan 8.250 nan 0.000 0.597 93 P HA -0.234 nan 4.420 nan 0.000 0.216 93 P C 1.268 178.736 177.300 0.281 0.000 1.154 93 P CA 1.311 64.509 63.100 0.163 0.000 0.865 93 P CB 0.231 32.065 31.700 0.223 0.000 0.789 94 L N -0.253 121.126 121.223 0.260 0.000 2.012 94 L HA -0.170 4.166 4.340 -0.007 0.000 0.210 94 L C 2.818 179.815 176.870 0.212 0.000 1.073 94 L CA 1.708 56.699 54.840 0.251 0.000 0.748 94 L CB -1.212 40.944 42.059 0.163 0.000 0.891 94 L HN 0.023 nan 8.230 nan 0.000 0.431 95 E N -0.626 119.682 120.200 0.181 0.000 2.153 95 E HA -0.228 4.118 4.350 -0.007 0.000 0.194 95 E C 2.177 178.781 176.600 0.006 0.000 0.988 95 E CA 1.361 57.820 56.400 0.097 0.000 0.811 95 E CB -0.034 29.723 29.700 0.095 0.000 0.746 95 E HN 0.442 nan 8.360 nan 0.000 0.466 96 Y N -0.833 119.466 120.300 -0.001 0.000 2.184 96 Y HA -0.218 4.328 4.550 -0.007 0.000 0.290 96 Y C 2.014 177.863 175.900 -0.085 0.000 1.129 96 Y CA 1.331 59.389 58.100 -0.070 0.000 1.144 96 Y CB -0.469 37.879 38.460 -0.185 0.000 0.995 96 Y HN 0.135 nan 8.280 nan 0.000 0.513 97 Y N -0.347 120.067 120.300 0.191 0.000 2.224 97 Y HA -0.235 4.311 4.550 -0.007 0.000 0.289 97 Y C 2.286 178.225 175.900 0.065 0.000 1.146 97 Y CA 1.509 59.672 58.100 0.106 0.000 1.182 97 Y CB -0.673 37.834 38.460 0.078 0.000 0.983 97 Y HN 0.135 nan 8.280 nan 0.000 0.524 98 D N -0.497 120.011 120.400 0.181 0.000 2.091 98 D HA -0.153 4.483 4.640 -0.007 0.000 0.199 98 D C 1.808 178.151 176.300 0.072 0.000 0.980 98 D CA 1.292 55.357 54.000 0.108 0.000 0.831 98 D CB -0.249 40.598 40.800 0.078 0.000 0.987 98 D HN 0.174 nan 8.370 nan 0.000 0.460 99 N N -0.089 118.627 118.700 0.028 0.000 2.188 99 N HA -0.086 4.650 4.740 -0.007 0.000 0.184 99 N C 1.252 176.808 175.510 0.077 0.000 1.018 99 N CA 0.749 53.812 53.050 0.020 0.000 0.858 99 N CB -0.057 38.385 38.487 -0.076 0.000 0.989 99 N HN 0.216 nan 8.380 nan 0.000 0.426 100 N N 0.261 119.008 118.700 0.078 0.000 2.258 100 N HA -0.007 4.728 4.740 -0.007 0.000 0.183 100 N C 1.999 177.597 175.510 0.146 0.000 1.029 100 N CA 0.518 53.652 53.050 0.140 0.000 0.857 100 N CB -0.586 37.972 38.487 0.117 0.000 1.008 100 N HN -0.059 nan 8.380 nan 0.000 0.433 101 V N 1.712 121.707 119.914 0.136 0.000 2.239 101 V HA -0.136 3.980 4.120 -0.007 0.000 0.242 101 V C 2.125 178.254 176.094 0.059 0.000 1.038 101 V CA 1.674 64.036 62.300 0.104 0.000 1.002 101 V CB -0.787 31.131 31.823 0.159 0.000 0.641 101 V HN 0.282 nan 8.190 nan 0.000 0.449 102 N N 1.069 119.812 118.700 0.072 0.000 2.120 102 N HA -0.112 4.624 4.740 -0.007 0.000 0.188 102 N C 1.846 177.378 175.510 0.035 0.000 1.024 102 N CA 1.781 54.853 53.050 0.037 0.000 0.852 102 N CB -0.681 37.831 38.487 0.041 0.000 1.003 102 N HN 0.388 nan 8.380 nan 0.000 0.424 103 G N -0.929 107.915 108.800 0.073 0.000 2.476 103 G HA2 -0.287 3.669 3.960 -0.007 0.000 0.218 103 G HA3 -0.287 3.669 3.960 -0.007 0.000 0.218 103 G C 1.514 176.462 174.900 0.080 0.000 1.164 103 G CA 1.669 46.828 45.100 0.099 0.000 0.768 103 G HN 0.408 nan 8.290 nan 0.000 0.560 104 T N 0.914 115.529 114.554 0.102 0.000 2.777 104 T HA -0.090 4.256 4.350 -0.007 0.000 0.266 104 T C 2.254 176.876 174.700 -0.131 0.000 1.040 104 T CA 1.123 63.215 62.100 -0.013 0.000 1.141 104 T CB -0.219 68.655 68.868 0.010 0.000 0.868 104 T HN 0.140 nan 8.240 nan 0.000 0.444 105 L N 1.366 122.529 121.223 -0.100 0.000 2.046 105 L HA -0.051 4.285 4.340 -0.007 0.000 0.208 105 L C 2.431 179.238 176.870 -0.104 0.000 1.077 105 L CA 1.689 56.453 54.840 -0.126 0.000 0.747 105 L CB -0.357 41.646 42.059 -0.093 0.000 0.896 105 L HN 0.005 nan 8.230 nan 0.000 0.432 106 R N -0.672 119.791 120.500 -0.062 0.000 2.092 106 R HA -0.106 4.230 4.340 -0.007 0.000 0.231 106 R C 2.185 178.455 176.300 -0.050 0.000 1.119 106 R CA 1.549 57.623 56.100 -0.044 0.000 0.970 106 R CB -1.101 29.190 30.300 -0.015 0.000 0.864 106 R HN 0.378 nan 8.270 nan 0.000 0.440 107 L N 1.936 123.116 121.223 -0.073 0.000 1.994 107 L HA -0.096 4.240 4.340 -0.007 0.000 0.208 107 L C 2.278 179.104 176.870 -0.073 0.000 1.071 107 L CA 1.566 56.361 54.840 -0.075 0.000 0.745 107 L CB -0.519 41.443 42.059 -0.160 0.000 0.892 107 L HN 0.181 nan 8.230 nan 0.000 0.431 108 I N -3.816 116.653 120.570 -0.167 0.000 2.676 108 I HA -0.111 4.055 4.170 -0.007 0.000 0.259 108 I C 2.086 178.165 176.117 -0.063 0.000 1.194 108 I CA 1.217 62.423 61.300 -0.157 0.000 1.473 108 I CB -0.733 37.020 38.000 -0.413 0.000 1.096 108 I HN 0.127 nan 8.210 nan 0.000 0.443 109 S N 1.716 117.364 115.700 -0.085 0.000 2.383 109 S HA 0.021 4.487 4.470 -0.007 0.000 0.227 109 S C 2.336 176.935 174.600 -0.002 0.000 1.026 109 S CA 1.304 59.471 58.200 -0.055 0.000 0.981 109 S CB -0.273 62.891 63.200 -0.060 0.000 0.818 109 S HN 0.683 nan 8.310 nan 0.000 0.472 110 A N 1.461 124.284 122.820 0.005 0.000 1.933 110 A HA -0.043 4.272 4.320 -0.007 0.000 0.218 110 A C 2.122 179.742 177.584 0.060 0.000 1.175 110 A CA 1.324 53.377 52.037 0.027 0.000 0.628 110 A CB -0.588 18.426 19.000 0.023 0.000 0.814 110 A HN 0.452 nan 8.150 nan 0.000 0.444 111 M N -1.151 118.503 119.600 0.091 0.000 2.080 111 M HA -0.166 4.310 4.480 -0.007 0.000 0.260 111 M C 2.409 178.810 176.300 0.168 0.000 1.068 111 M CA 1.316 56.694 55.300 0.130 0.000 1.109 111 M CB -0.310 32.421 32.600 0.217 0.000 1.342 111 M HN 0.279 nan 8.290 nan 0.000 0.405 112 R N 0.159 120.793 120.500 0.224 0.000 2.083 112 R HA -0.118 4.218 4.340 -0.007 0.000 0.237 112 R C 2.230 178.594 176.300 0.106 0.000 1.137 112 R CA 1.826 58.050 56.100 0.207 0.000 0.951 112 R CB -1.137 29.226 30.300 0.105 0.000 0.851 112 R HN 0.438 nan 8.270 nan 0.000 0.434 113 A N 0.875 123.733 122.820 0.063 0.000 1.933 113 A HA -0.056 4.260 4.320 -0.007 0.000 0.218 113 A C 2.086 179.686 177.584 0.027 0.000 1.175 113 A CA 1.823 53.877 52.037 0.029 0.000 0.628 113 A CB -0.334 18.672 19.000 0.010 0.000 0.814 113 A HN 0.366 nan 8.150 nan 0.000 0.444 114 A N -1.210 121.641 122.820 0.052 0.000 2.307 114 A HA 0.262 4.578 4.320 -0.007 0.000 0.218 114 A C 0.632 178.260 177.584 0.074 0.000 1.228 114 A CA 0.412 52.493 52.037 0.074 0.000 0.857 114 A CB -0.372 18.694 19.000 0.110 0.000 0.897 114 A HN 0.546 nan 8.150 nan 0.000 0.495 115 N N -0.868 117.865 118.700 0.055 0.000 2.776 115 N HA -0.126 4.610 4.740 -0.007 0.000 0.249 115 N C -0.424 175.061 175.510 -0.042 0.000 1.111 115 N CA 0.953 54.021 53.050 0.029 0.000 0.711 115 N CB -1.736 36.770 38.487 0.033 0.000 1.065 115 N HN 0.267 nan 8.380 nan 0.000 0.556 116 V N 0.962 120.829 119.914 -0.078 0.000 2.439 116 V HA 0.261 4.377 4.120 -0.007 0.000 0.282 116 V C 1.173 176.924 176.094 -0.570 0.000 1.039 116 V CA -0.084 62.094 62.300 -0.203 0.000 0.913 116 V CB 1.700 33.457 31.823 -0.110 0.000 0.983 116 V HN 0.320 nan 8.190 nan 0.000 0.460 117 K N 1.727 121.694 120.400 -0.722 0.000 2.734 117 K HA 0.401 4.717 4.320 -0.007 0.000 0.200 117 K C -0.303 175.762 176.600 -0.891 0.000 1.120 117 K CA -0.479 54.948 56.287 -1.434 0.000 1.067 117 K CB 0.450 32.342 32.500 -1.013 0.000 0.771 117 K HN 0.453 nan 8.250 nan 0.000 0.481 118 N N 1.362 119.770 118.700 -0.487 0.000 2.448 118 N HA 0.375 5.111 4.740 -0.007 0.000 0.279 118 N C -1.962 173.566 175.510 0.030 0.000 1.025 118 N CA -0.334 52.632 53.050 -0.142 0.000 0.898 118 N CB 1.377 39.812 38.487 -0.087 0.000 1.303 118 N HN 0.130 nan 8.380 nan 0.000 0.495 119 F N 1.897 121.836 119.950 -0.019 0.000 2.588 119 F HA 0.617 5.140 4.527 -0.007 0.000 0.310 119 F C -1.105 174.763 175.800 0.113 0.000 1.082 119 F CA -0.829 57.215 58.000 0.073 0.000 0.929 119 F CB 1.561 40.692 39.000 0.219 0.000 1.254 119 F HN 0.254 nan 8.300 nan 0.000 0.455 120 I N 5.613 125.949 120.570 -0.390 0.000 2.447 120 I HA 0.280 4.445 4.170 -0.007 0.000 0.287 120 I C -1.579 174.294 176.117 -0.406 0.000 1.023 120 I CA -0.757 60.391 61.300 -0.253 0.000 1.083 120 I CB 1.806 39.684 38.000 -0.205 0.000 1.245 120 I HN 0.389 nan 8.210 nan 0.000 0.434 121 F N 5.092 124.887 119.950 -0.258 0.000 2.469 121 F HA 0.444 4.966 4.527 -0.007 0.000 0.332 121 F C 0.195 175.889 175.800 -0.177 0.000 1.103 121 F CA -0.787 57.108 58.000 -0.174 0.000 0.979 121 F CB 1.836 40.925 39.000 0.149 0.000 1.137 121 F HN 0.270 nan 8.300 nan 0.000 0.463 122 S N 4.376 119.528 115.700 -0.914 0.000 2.498 122 S HA 0.220 4.685 4.470 -0.007 0.000 0.314 122 S C 0.212 173.929 174.600 -1.472 0.000 1.141 122 S CA -0.144 57.469 58.200 -0.978 0.000 1.087 122 S CB 0.017 62.917 63.200 -0.500 0.000 1.178 122 S HN 0.708 nan 8.310 nan 0.000 0.533 123 S N 2.553 117.556 115.700 -1.161 0.000 2.677 123 S HA 0.934 5.400 4.470 -0.007 0.000 0.290 123 S C -0.235 173.999 174.600 -0.610 0.000 1.124 123 S CA -0.244 57.483 58.200 -0.788 0.000 1.017 123 S CB 1.105 64.088 63.200 -0.362 0.000 1.215 123 S HN 0.843 nan 8.310 nan 0.000 0.524 124 A N -0.692 121.917 122.820 -0.351 0.000 2.606 124 A HA 0.769 5.084 4.320 -0.007 0.000 0.293 124 A C 0.489 177.930 177.584 -0.238 0.000 1.082 124 A CA -0.053 51.844 52.037 -0.234 0.000 0.685 124 A CB 0.370 19.307 19.000 -0.106 0.000 1.284 124 A HN 1.351 nan 8.150 nan 0.000 0.408 125 A N 0.015 122.648 122.820 -0.312 0.000 2.131 125 A HA -0.010 4.306 4.320 -0.007 0.000 0.220 125 A C 1.984 179.498 177.584 -0.116 0.000 1.158 125 A CA 2.761 54.611 52.037 -0.311 0.000 0.665 125 A CB -0.850 17.712 19.000 -0.729 0.000 0.795 125 A HN 1.446 nan 8.150 nan 0.000 0.460 126 T N -0.222 114.255 114.554 -0.129 0.000 2.881 126 T HA -0.124 4.222 4.350 -0.007 0.000 0.270 126 T C 1.822 176.425 174.700 -0.161 0.000 1.068 126 T CA 1.993 64.031 62.100 -0.103 0.000 1.131 126 T CB -0.842 68.015 68.868 -0.018 0.000 0.871 126 T HN 0.762 nan 8.240 nan 0.000 0.479 127 V N -1.057 118.705 119.914 -0.254 0.000 2.688 127 V HA -0.122 3.993 4.120 -0.007 0.000 0.256 127 V C 1.989 177.860 176.094 -0.371 0.000 1.084 127 V CA 1.474 63.580 62.300 -0.324 0.000 1.103 127 V CB -1.488 30.110 31.823 -0.376 0.000 0.688 127 V HN 0.543 nan 8.190 nan 0.000 0.480 128 Y N 2.381 122.515 120.300 -0.276 0.000 2.439 128 Y HA 0.408 4.954 4.550 -0.008 0.000 0.292 128 Y C 2.090 177.797 175.900 -0.321 0.000 1.130 128 Y CA 0.700 58.565 58.100 -0.392 0.000 1.254 128 Y CB -0.815 37.108 38.460 -0.896 0.000 1.000 128 Y HN 0.616 nan 8.280 nan 0.000 0.554 129 G N 0.189 108.917 108.800 -0.120 0.000 2.569 129 G HA2 -0.347 3.609 3.960 -0.007 0.000 0.259 129 G HA3 -0.347 3.609 3.960 -0.007 0.000 0.259 129 G C -0.550 174.306 174.900 -0.072 0.000 1.263 129 G CA -0.030 45.018 45.100 -0.086 0.000 0.928 129 G HN 0.246 nan 8.290 nan 0.000 0.572 130 D N 0.971 121.348 120.400 -0.039 0.000 2.498 130 D HA 0.432 5.067 4.640 -0.007 0.000 0.229 130 D C 0.484 176.773 176.300 -0.017 0.000 1.188 130 D CA 0.178 54.173 54.000 -0.008 0.000 1.028 130 D CB 0.224 41.027 40.800 0.005 0.000 1.087 130 D HN 0.525 nan 8.370 nan 0.000 0.510 131 Q N 4.008 123.803 119.800 -0.009 0.000 2.372 131 Q HA 0.333 4.669 4.340 -0.007 0.000 0.259 131 Q C -1.981 174.081 176.000 0.102 0.000 0.993 131 Q CA -1.825 53.965 55.803 -0.022 0.000 0.854 131 Q CB 1.763 30.385 28.738 -0.194 0.000 1.231 131 Q HN 0.145 nan 8.270 nan 0.000 0.462 132 P HA -0.071 nan 4.420 nan 0.000 0.223 132 P C -0.670 176.653 177.300 0.038 0.000 1.151 132 P CA 0.656 63.779 63.100 0.037 0.000 0.787 132 P CB 0.389 32.090 31.700 0.002 0.000 0.788 133 K N 1.600 122.007 120.400 0.012 0.000 2.310 133 K HA 0.344 4.660 4.320 -0.007 0.000 0.290 133 K C 0.463 177.212 176.600 0.249 0.000 1.077 133 K CA -0.199 56.116 56.287 0.046 0.000 0.922 133 K CB 0.029 32.413 32.500 -0.194 0.000 1.057 133 K HN 0.240 nan 8.250 nan 0.000 0.479 134 I N 0.231 120.820 120.570 0.031 0.000 2.730 134 I HA 0.609 4.775 4.170 -0.007 0.000 0.298 134 I C -2.432 173.489 176.117 -0.327 0.000 1.089 134 I CA -2.758 58.371 61.300 -0.285 0.000 1.041 134 I CB 1.959 39.516 38.000 -0.739 0.000 1.235 134 I HN 0.373 nan 8.210 nan 0.000 0.423 135 P HA 0.156 nan 4.420 nan 0.000 0.272 135 P C -1.368 175.756 177.300 -0.294 0.000 1.240 135 P CA 0.140 62.821 63.100 -0.698 0.000 0.791 135 P CB 0.359 31.776 31.700 -0.471 0.000 0.978 136 Y N -0.402 119.615 120.300 -0.472 0.000 2.377 136 Y HA 0.244 4.790 4.550 -0.006 0.000 0.330 136 Y C 0.740 176.136 175.900 -0.841 0.000 1.108 136 Y CA -0.807 56.858 58.100 -0.725 0.000 1.308 136 Y CB 0.327 38.287 38.460 -0.833 0.000 1.216 136 Y HN -0.021 nan 8.280 nan 0.000 0.518 137 V N 3.877 123.030 119.914 -1.269 0.000 2.604 137 V HA 0.226 4.342 4.120 -0.007 0.000 0.305 137 V C 0.606 176.495 176.094 -0.342 0.000 1.043 137 V CA -1.015 60.824 62.300 -0.767 0.000 0.888 137 V CB 1.846 33.186 31.823 -0.806 0.000 0.995 137 V HN 0.657 nan 8.190 nan 0.000 0.429 138 E N 1.671 121.855 120.200 -0.026 0.000 2.219 138 E HA -0.198 4.148 4.350 -0.007 0.000 0.198 138 E C 2.081 178.737 176.600 0.093 0.000 0.998 138 E CA 1.590 58.055 56.400 0.107 0.000 0.818 138 E CB -0.102 29.626 29.700 0.047 0.000 0.741 138 E HN 0.887 nan 8.360 nan 0.000 0.477 139 S N -0.058 115.676 115.700 0.056 0.000 2.481 139 S HA -0.034 4.432 4.470 -0.007 0.000 0.231 139 S C 0.530 175.289 174.600 0.265 0.000 0.996 139 S CA -0.126 58.146 58.200 0.120 0.000 0.942 139 S CB -0.191 63.069 63.200 0.099 0.000 0.768 139 S HN -0.033 nan 8.310 nan 0.000 0.520 140 F N 4.034 124.044 119.950 0.101 0.000 2.518 140 F HA 0.426 4.950 4.527 -0.005 0.000 0.359 140 F C -1.825 174.020 175.800 0.074 0.000 1.118 140 F CA -3.135 54.915 58.000 0.083 0.000 1.287 140 F CB -0.448 38.611 39.000 0.099 0.000 1.132 140 F HN 0.105 nan 8.300 nan 0.000 0.587 141 P HA 0.129 nan 4.420 nan 0.000 0.274 141 P C -0.319 177.025 177.300 0.073 0.000 1.231 141 P CA -0.328 62.821 63.100 0.081 0.000 0.790 141 P CB 0.453 32.162 31.700 0.015 0.000 0.951 142 T N -0.741 113.807 114.554 -0.011 0.000 2.813 142 T HA 0.505 4.850 4.350 -0.007 0.000 0.297 142 T C 0.801 175.463 174.700 -0.064 0.000 1.036 142 T CA -0.165 61.885 62.100 -0.083 0.000 1.044 142 T CB 0.604 69.377 68.868 -0.157 0.000 0.993 142 T HN 0.535 nan 8.240 nan 0.000 0.535 143 G N -0.280 108.470 108.800 -0.083 0.000 3.135 143 G HA2 0.569 4.525 3.960 -0.007 0.000 0.159 143 G HA3 0.569 4.525 3.960 -0.007 0.000 0.159 143 G C -0.885 173.975 174.900 -0.066 0.000 1.244 143 G CA -0.773 44.287 45.100 -0.067 0.000 0.965 143 G HN 0.779 nan 8.290 nan 0.000 0.599 144 T N 2.718 117.241 114.554 -0.052 0.000 2.893 144 T HA 0.515 4.860 4.350 -0.007 0.000 0.324 144 T C -2.564 172.114 174.700 -0.036 0.000 1.082 144 T CA -0.638 61.438 62.100 -0.040 0.000 0.983 144 T CB 1.535 70.387 68.868 -0.026 0.000 1.005 144 T HN 0.124 nan 8.240 nan 0.000 0.475 145 P HA 0.130 nan 4.420 nan 0.000 0.266 145 P C 0.714 178.010 177.300 -0.006 0.000 1.195 145 P CA -0.212 62.868 63.100 -0.034 0.000 0.768 145 P CB 0.654 32.322 31.700 -0.054 0.000 0.838 146 Q N 0.303 120.106 119.800 0.005 0.000 2.451 146 Q HA 0.045 4.381 4.340 -0.007 0.000 0.206 146 Q C 0.646 176.658 176.000 0.020 0.000 0.947 146 Q CA 0.657 56.470 55.803 0.015 0.000 0.937 146 Q CB -0.149 28.601 28.738 0.019 0.000 1.025 146 Q HN 0.615 nan 8.270 nan 0.000 0.511 147 S N -1.903 113.810 115.700 0.022 0.000 2.634 147 S HA 0.514 4.980 4.470 -0.007 0.000 0.296 147 S C -2.274 172.324 174.600 -0.002 0.000 1.104 147 S CA -1.471 56.735 58.200 0.010 0.000 0.920 147 S CB 2.379 65.589 63.200 0.016 0.000 1.111 147 S HN -0.264 nan 8.310 nan 0.000 0.493 148 P HA -0.098 nan 4.420 nan 0.000 0.216 148 P C 1.176 178.335 177.300 -0.235 0.000 1.150 148 P CA 1.110 64.120 63.100 -0.151 0.000 0.837 148 P CB -0.240 31.334 31.700 -0.211 0.000 0.786 149 Y N 0.997 121.141 120.300 -0.260 0.000 2.070 149 Y HA -0.177 4.369 4.550 -0.007 0.000 0.280 149 Y C 2.505 178.378 175.900 -0.045 0.000 1.148 149 Y CA 2.324 60.353 58.100 -0.118 0.000 1.125 149 Y CB -1.273 37.119 38.460 -0.113 0.000 0.975 149 Y HN -0.104 nan 8.280 nan 0.000 0.492 150 G N 0.172 108.889 108.800 -0.138 0.000 2.442 150 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.219 150 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.219 150 G C 1.693 176.482 174.900 -0.184 0.000 1.141 150 G CA 1.070 46.041 45.100 -0.216 0.000 0.763 150 G HN 0.419 nan 8.290 nan 0.000 0.554 151 K N 0.794 121.145 120.400 -0.080 0.000 2.057 151 K HA -0.096 4.220 4.320 -0.007 0.000 0.207 151 K C 3.029 179.655 176.600 0.044 0.000 1.049 151 K CA 1.479 57.778 56.287 0.018 0.000 0.931 151 K CB -0.208 32.385 32.500 0.156 0.000 0.714 151 K HN 0.463 nan 8.250 nan 0.000 0.440 152 S N 1.221 116.909 115.700 -0.020 0.000 2.400 152 S HA -0.132 4.333 4.470 -0.007 0.000 0.232 152 S C 1.844 176.440 174.600 -0.007 0.000 1.025 152 S CA 0.970 59.184 58.200 0.024 0.000 0.993 152 S CB -0.074 63.070 63.200 -0.092 0.000 0.808 152 S HN 0.104 nan 8.310 nan 0.000 0.478 153 K N 0.912 121.230 120.400 -0.136 0.000 2.025 153 K HA 0.129 4.445 4.320 -0.007 0.000 0.207 153 K C 2.149 178.760 176.600 0.017 0.000 1.049 153 K CA 0.952 57.209 56.287 -0.050 0.000 0.933 153 K CB -1.027 31.309 32.500 -0.273 0.000 0.714 153 K HN 0.432 nan 8.250 nan 0.000 0.438 154 L N 1.194 122.381 121.223 -0.060 0.000 2.093 154 L HA -0.043 4.293 4.340 -0.007 0.000 0.208 154 L C 2.197 179.044 176.870 -0.039 0.000 1.085 154 L CA 1.467 56.271 54.840 -0.060 0.000 0.755 154 L CB -0.398 41.611 42.059 -0.083 0.000 0.904 154 L HN 0.122 nan 8.230 nan 0.000 0.435 155 M N -1.962 117.630 119.600 -0.013 0.000 2.117 155 M HA -0.201 4.275 4.480 -0.007 0.000 0.262 155 M C 2.077 178.338 176.300 -0.064 0.000 1.065 155 M CA 1.538 56.825 55.300 -0.021 0.000 1.114 155 M CB -0.325 32.296 32.600 0.035 0.000 1.361 155 M HN 0.147 nan 8.290 nan 0.000 0.408 156 V N 0.355 120.228 119.914 -0.070 0.000 2.343 156 V HA -0.245 3.871 4.120 -0.007 0.000 0.247 156 V C 2.081 178.024 176.094 -0.252 0.000 1.051 156 V CA 1.808 63.977 62.300 -0.219 0.000 1.036 156 V CB -0.718 30.894 31.823 -0.352 0.000 0.654 156 V HN 0.477 nan 8.190 nan 0.000 0.451 157 E N -0.240 119.898 120.200 -0.103 0.000 2.118 157 E HA -0.284 4.062 4.350 -0.007 0.000 0.195 157 E C 2.317 178.853 176.600 -0.105 0.000 0.992 157 E CA 1.442 57.805 56.400 -0.061 0.000 0.804 157 E CB -0.149 29.552 29.700 0.003 0.000 0.741 157 E HN 0.693 nan 8.360 nan 0.000 0.458 158 Q N 0.241 119.978 119.800 -0.105 0.000 2.079 158 Q HA -0.108 4.228 4.340 -0.007 0.000 0.200 158 Q C 2.299 178.216 176.000 -0.138 0.000 0.974 158 Q CA 0.923 56.661 55.803 -0.108 0.000 0.840 158 Q CB -0.044 28.640 28.738 -0.090 0.000 0.898 158 Q HN 0.333 nan 8.270 nan 0.000 0.430 159 I N 0.598 121.071 120.570 -0.162 0.000 2.252 159 I HA -0.281 3.885 4.170 -0.007 0.000 0.245 159 I C 2.098 178.064 176.117 -0.252 0.000 1.102 159 I CA 1.017 62.198 61.300 -0.198 0.000 1.385 159 I CB -0.161 37.716 38.000 -0.205 0.000 1.064 159 I HN 0.199 nan 8.210 nan 0.000 0.414 160 L N -0.087 120.976 121.223 -0.266 0.000 2.083 160 L HA -0.191 4.145 4.340 -0.007 0.000 0.209 160 L C 2.593 179.326 176.870 -0.228 0.000 1.083 160 L CA 1.454 56.121 54.840 -0.289 0.000 0.752 160 L CB -0.873 41.048 42.059 -0.230 0.000 0.899 160 L HN 0.248 nan 8.230 nan 0.000 0.433 161 T N -1.126 113.327 114.554 -0.169 0.000 2.777 161 T HA -0.164 4.182 4.350 -0.007 0.000 0.266 161 T C 1.434 176.039 174.700 -0.157 0.000 1.040 161 T CA 1.401 63.418 62.100 -0.140 0.000 1.141 161 T CB -0.211 68.592 68.868 -0.108 0.000 0.868 161 T HN 0.288 nan 8.240 nan 0.000 0.444 162 D N 0.895 121.194 120.400 -0.169 0.000 2.144 162 D HA -0.019 4.617 4.640 -0.007 0.000 0.200 162 D C 2.028 178.199 176.300 -0.216 0.000 0.978 162 D CA 0.428 54.328 54.000 -0.167 0.000 0.833 162 D CB -0.443 40.263 40.800 -0.156 0.000 0.961 162 D HN 0.179 nan 8.370 nan 0.000 0.470 163 L N 0.969 122.014 121.223 -0.296 0.000 2.012 163 L HA -0.169 4.166 4.340 -0.007 0.000 0.210 163 L C 2.098 178.711 176.870 -0.428 0.000 1.073 163 L CA 1.784 56.367 54.840 -0.428 0.000 0.748 163 L CB -0.711 40.966 42.059 -0.637 0.000 0.891 163 L HN -0.078 nan 8.230 nan 0.000 0.431 164 Q N 0.019 119.617 119.800 -0.338 0.000 2.135 164 Q HA -0.290 4.046 4.340 -0.007 0.000 0.204 164 Q C 2.373 178.291 176.000 -0.138 0.000 0.981 164 Q CA 2.058 57.738 55.803 -0.205 0.000 0.856 164 Q CB -0.096 28.579 28.738 -0.106 0.000 0.902 164 Q HN 0.566 nan 8.270 nan 0.000 0.425 165 K N -0.361 119.957 120.400 -0.137 0.000 2.057 165 K HA -0.084 4.232 4.320 -0.007 0.000 0.207 165 K C 1.874 178.416 176.600 -0.098 0.000 1.049 165 K CA 1.335 57.563 56.287 -0.098 0.000 0.931 165 K CB -0.184 32.259 32.500 -0.096 0.000 0.714 165 K HN 0.217 nan 8.250 nan 0.000 0.440 166 A N -0.284 122.453 122.820 -0.139 0.000 2.066 166 A HA -0.031 4.285 4.320 -0.007 0.000 0.218 166 A C 0.518 178.033 177.584 -0.114 0.000 1.157 166 A CA 0.920 52.881 52.037 -0.128 0.000 0.670 166 A CB 0.193 19.096 19.000 -0.161 0.000 0.804 166 A HN 0.219 nan 8.150 nan 0.000 0.453 167 Q N -0.824 118.890 119.800 -0.143 0.000 3.244 167 Q HA 0.190 4.526 4.340 -0.007 0.000 0.249 167 Q C -2.387 173.641 176.000 0.046 0.000 0.951 167 Q CA -1.603 54.165 55.803 -0.058 0.000 0.740 167 Q CB 1.335 29.968 28.738 -0.174 0.000 1.334 167 Q HN 0.349 nan 8.270 nan 0.000 0.448 168 P HA -0.162 nan 4.420 nan 0.000 0.229 168 P C 0.462 177.832 177.300 0.117 0.000 1.150 168 P CA 1.182 64.318 63.100 0.060 0.000 0.765 168 P CB 0.283 31.998 31.700 0.024 0.000 0.783 169 D N -2.950 117.553 120.400 0.173 0.000 2.349 169 D HA -0.090 4.546 4.640 -0.007 0.000 0.215 169 D C 0.324 176.738 176.300 0.191 0.000 1.016 169 D CA -0.204 53.887 54.000 0.152 0.000 0.870 169 D CB -0.893 39.969 40.800 0.103 0.000 0.917 169 D HN 0.088 nan 8.370 nan 0.000 0.524 170 W N 1.448 122.745 121.300 -0.006 0.000 2.170 170 W HA 0.347 5.004 4.660 -0.006 0.000 0.336 170 W C 0.753 177.284 176.519 0.019 0.000 1.283 170 W CA -0.413 56.933 57.345 0.002 0.000 1.224 170 W CB 0.846 30.286 29.460 -0.034 0.000 1.132 170 W HN -0.245 nan 8.180 nan 0.000 0.571 171 S N 4.495 120.318 115.700 0.204 0.000 2.474 171 S HA 0.679 5.145 4.470 -0.007 0.000 0.321 171 S C -0.894 173.869 174.600 0.272 0.000 1.080 171 S CA -0.598 57.741 58.200 0.232 0.000 1.106 171 S CB -0.331 63.018 63.200 0.248 0.000 0.984 171 S HN 0.317 nan 8.310 nan 0.000 0.464 172 I N 4.017 124.702 120.570 0.192 0.000 2.447 172 I HA 0.521 4.687 4.170 -0.007 0.000 0.287 172 I C -0.095 176.149 176.117 0.212 0.000 1.023 172 I CA -0.864 60.599 61.300 0.272 0.000 1.083 172 I CB 1.858 40.006 38.000 0.247 0.000 1.245 172 I HN 0.699 nan 8.210 nan 0.000 0.434 173 A N 7.788 130.777 122.820 0.282 0.000 2.288 173 A HA 0.784 5.099 4.320 -0.007 0.000 0.320 173 A C -0.625 177.079 177.584 0.200 0.000 1.217 173 A CA -0.464 51.724 52.037 0.252 0.000 0.840 173 A CB 0.630 19.758 19.000 0.214 0.000 1.179 173 A HN 0.731 nan 8.150 nan 0.000 0.504 174 L N 3.992 125.307 121.223 0.154 0.000 2.283 174 L HA 0.326 4.662 4.340 -0.007 0.000 0.281 174 L C -0.785 176.126 176.870 0.068 0.000 1.033 174 L CA -0.111 54.809 54.840 0.132 0.000 0.848 174 L CB 0.588 42.706 42.059 0.098 0.000 1.226 174 L HN 0.569 nan 8.230 nan 0.000 0.429 175 L N 4.528 125.749 121.223 -0.002 0.000 2.282 175 L HA 0.384 4.719 4.340 -0.007 0.000 0.287 175 L C 0.279 177.105 176.870 -0.073 0.000 1.075 175 L CA -0.398 54.452 54.840 0.016 0.000 0.839 175 L CB 0.422 42.491 42.059 0.017 0.000 1.219 175 L HN 0.567 nan 8.230 nan 0.000 0.434 176 R N 3.217 123.770 120.500 0.090 0.000 2.248 176 R HA 0.284 4.620 4.340 -0.007 0.000 0.337 176 R C -0.987 175.524 176.300 0.353 0.000 1.106 176 R CA -0.535 55.611 56.100 0.077 0.000 0.959 176 R CB 0.148 30.525 30.300 0.128 0.000 1.075 176 R HN 0.286 nan 8.270 nan 0.000 0.480 177 Y N 2.476 122.850 120.300 0.124 0.000 2.346 177 Y HA 0.116 4.662 4.550 -0.006 0.000 0.330 177 Y C 0.953 176.933 175.900 0.134 0.000 1.178 177 Y CA -1.117 57.115 58.100 0.221 0.000 1.331 177 Y CB 0.030 38.588 38.460 0.165 0.000 1.253 177 Y HN 0.375 nan 8.280 nan 0.000 0.529 178 F N 0.719 120.889 119.950 0.366 0.000 2.435 178 F HA 0.174 4.697 4.527 -0.007 0.000 0.233 178 F C 0.444 176.376 175.800 0.220 0.000 1.206 178 F CA 0.158 58.328 58.000 0.284 0.000 0.972 178 F CB -0.244 38.892 39.000 0.227 0.000 1.024 178 F HN 0.277 nan 8.300 nan 0.000 0.623 179 N N 0.694 119.569 118.700 0.292 0.000 2.776 179 N HA 0.303 5.039 4.740 -0.007 0.000 0.245 179 N C -2.876 172.789 175.510 0.258 0.000 1.121 179 N CA -1.499 51.657 53.050 0.177 0.000 0.852 179 N CB 0.825 39.234 38.487 -0.131 0.000 1.142 179 N HN -0.129 nan 8.380 nan 0.000 0.514 180 P HA 0.055 nan 4.420 nan 0.000 0.271 180 P C -0.405 177.055 177.300 0.267 0.000 1.226 180 P CA -0.177 63.031 63.100 0.181 0.000 0.765 180 P CB 0.814 32.552 31.700 0.063 0.000 0.835 181 V N 0.096 120.124 119.914 0.189 0.000 3.182 181 V HA 0.997 5.113 4.120 -0.007 0.000 0.308 181 V C 0.066 176.125 176.094 -0.057 0.000 1.240 181 V CA -0.307 62.096 62.300 0.171 0.000 1.063 181 V CB 1.347 33.266 31.823 0.160 0.000 1.076 181 V HN 0.922 nan 8.190 nan 0.000 0.446 182 G N -0.419 108.337 108.800 -0.072 0.000 2.566 182 G HA2 0.551 4.507 3.960 -0.007 0.000 0.599 182 G HA3 0.551 4.507 3.960 -0.007 0.000 0.599 182 G C -0.415 174.376 174.900 -0.183 0.000 1.292 182 G CA -0.127 44.759 45.100 -0.356 0.000 0.922 182 G HN 2.802 nan 8.290 nan 0.000 0.514 183 A N -1.373 121.353 122.820 -0.157 0.000 2.610 183 A HA 0.742 5.058 4.320 -0.007 0.000 0.291 183 A C -0.320 177.444 177.584 0.299 0.000 1.086 183 A CA 0.240 52.321 52.037 0.074 0.000 0.677 183 A CB 1.061 20.131 19.000 0.116 0.000 1.278 183 A HN 1.910 nan 8.150 nan 0.000 0.414 184 H N 1.619 120.928 119.070 0.397 0.000 3.001 184 H HA 0.081 4.633 4.556 -0.007 0.000 0.334 184 H C -1.390 174.086 175.328 0.247 0.000 1.034 184 H CA -0.086 56.143 56.048 0.301 0.000 1.420 184 H CB 1.258 31.090 29.762 0.117 0.000 1.405 184 H HN 0.325 nan 8.280 nan 0.000 0.593 185 P HA -0.185 nan 4.420 nan 0.000 0.220 185 P C 1.444 178.947 177.300 0.339 0.000 1.144 185 P CA 1.654 64.817 63.100 0.106 0.000 0.800 185 P CB 0.023 31.681 31.700 -0.071 0.000 0.772 186 S N -0.986 115.043 115.700 0.548 0.000 2.419 186 S HA 0.028 4.494 4.470 -0.007 0.000 0.233 186 S C 1.877 176.677 174.600 0.333 0.000 1.016 186 S CA 1.205 59.667 58.200 0.437 0.000 0.974 186 S CB -1.675 61.732 63.200 0.346 0.000 0.786 186 S HN 0.345 nan 8.310 nan 0.000 0.492 187 G N 0.864 109.853 108.800 0.315 0.000 2.157 187 G HA2 -0.198 3.758 3.960 -0.007 0.000 0.248 187 G HA3 -0.198 3.758 3.960 -0.007 0.000 0.248 187 G C 0.221 175.277 174.900 0.259 0.000 0.979 187 G CA 0.375 45.518 45.100 0.073 0.000 0.650 187 G HN 0.559 nan 8.290 nan 0.000 0.529 188 D N -0.355 120.165 120.400 0.200 0.000 2.398 188 D HA 0.320 4.956 4.640 -0.007 0.000 0.210 188 D C 0.874 177.093 176.300 -0.133 0.000 1.094 188 D CA 0.329 54.388 54.000 0.098 0.000 0.839 188 D CB 0.395 41.233 40.800 0.064 0.000 0.963 188 D HN 0.490 nan 8.370 nan 0.000 0.506 189 M N 0.090 119.522 119.600 -0.281 0.000 2.378 189 M HA 0.520 4.996 4.480 -0.007 0.000 0.289 189 M C -0.883 174.855 176.300 -0.937 0.000 1.136 189 M CA -0.375 54.564 55.300 -0.601 0.000 0.917 189 M CB 2.695 35.013 32.600 -0.470 0.000 1.669 189 M HN 0.057 nan 8.290 nan 0.000 0.461 190 G N 1.695 109.621 108.800 -1.456 0.000 2.428 190 G HA2 0.228 4.184 3.960 -0.007 0.000 0.304 190 G HA3 0.228 4.184 3.960 -0.007 0.000 0.304 190 G C -2.007 172.550 174.900 -0.571 0.000 1.303 190 G CA -0.740 43.626 45.100 -1.224 0.000 0.825 190 G HN 0.659 nan 8.290 nan 0.000 0.484 191 E N -0.155 119.800 120.200 -0.408 0.000 2.316 191 E HA 0.346 4.692 4.350 -0.007 0.000 0.275 191 E C -1.092 175.593 176.600 0.142 0.000 1.029 191 E CA -0.148 55.986 56.400 -0.442 0.000 0.871 191 E CB 0.934 30.035 29.700 -0.998 0.000 1.022 191 E HN 0.293 nan 8.360 nan 0.000 0.418 192 D N 6.061 126.575 120.400 0.191 0.000 2.607 192 D HA 0.265 4.901 4.640 -0.007 0.000 0.318 192 D C -2.449 173.938 176.300 0.146 0.000 1.212 192 D CA -1.945 52.221 54.000 0.278 0.000 0.861 192 D CB 0.601 41.680 40.800 0.465 0.000 1.064 192 D HN 0.228 nan 8.370 nan 0.000 0.500 193 P HA 0.144 nan 4.420 nan 0.000 0.271 193 P C -0.444 176.887 177.300 0.053 0.000 1.218 193 P CA -0.268 62.863 63.100 0.052 0.000 0.780 193 P CB 0.771 32.488 31.700 0.029 0.000 0.901 194 Q N 1.113 120.946 119.800 0.054 0.000 2.256 194 Q HA 0.525 4.861 4.340 -0.007 0.000 0.257 194 Q C 0.989 177.013 176.000 0.040 0.000 0.936 194 Q CA 0.088 55.919 55.803 0.046 0.000 0.903 194 Q CB 1.541 30.310 28.738 0.051 0.000 1.263 194 Q HN 0.877 nan 8.270 nan 0.000 0.440 195 G N 2.005 110.822 108.800 0.029 0.000 2.553 195 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.242 195 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.242 195 G C -0.234 174.686 174.900 0.034 0.000 1.277 195 G CA -0.601 44.517 45.100 0.031 0.000 0.910 195 G HN 0.594 nan 8.290 nan 0.000 0.576 196 I N 3.485 124.091 120.570 0.059 0.000 2.587 196 I HA 0.231 4.396 4.170 -0.007 0.000 0.284 196 I C -1.480 174.707 176.117 0.117 0.000 1.134 196 I CA -1.172 60.186 61.300 0.098 0.000 1.410 196 I CB 0.754 38.843 38.000 0.148 0.000 1.392 196 I HN 0.258 nan 8.210 nan 0.000 0.545 197 P HA 0.169 nan 4.420 nan 0.000 0.276 197 P C -0.489 176.932 177.300 0.202 0.000 1.230 197 P CA -0.171 63.008 63.100 0.133 0.000 0.776 197 P CB 0.680 32.434 31.700 0.091 0.000 0.888 198 N N 1.153 119.936 118.700 0.138 0.000 2.395 198 N HA -0.035 4.701 4.740 -0.007 0.000 0.175 198 N C 0.091 175.689 175.510 0.147 0.000 1.029 198 N CA 0.300 53.431 53.050 0.134 0.000 0.897 198 N CB -0.163 38.370 38.487 0.077 0.000 0.991 198 N HN 0.483 nan 8.380 nan 0.000 0.441 199 N N 0.382 119.162 118.700 0.134 0.000 2.515 199 N HA 0.128 4.864 4.740 -0.007 0.000 0.279 199 N C 0.606 176.194 175.510 0.130 0.000 1.164 199 N CA -0.571 52.562 53.050 0.138 0.000 0.982 199 N CB 1.426 39.994 38.487 0.135 0.000 1.170 199 N HN -0.052 nan 8.380 nan 0.000 0.474 200 L N 1.717 123.008 121.223 0.112 0.000 1.971 200 L HA -0.170 4.165 4.340 -0.007 0.000 0.215 200 L C 1.990 178.864 176.870 0.006 0.000 1.072 200 L CA 1.867 56.728 54.840 0.035 0.000 0.758 200 L CB -0.568 41.513 42.059 0.035 0.000 0.889 200 L HN 0.728 nan 8.230 nan 0.000 0.433 201 M N -0.056 119.551 119.600 0.012 0.000 2.082 201 M HA -0.132 4.344 4.480 -0.007 0.000 0.258 201 M C -0.773 175.510 176.300 -0.028 0.000 1.071 201 M CA 2.530 57.823 55.300 -0.011 0.000 1.103 201 M CB -1.400 31.237 32.600 0.061 0.000 1.307 201 M HN 0.191 nan 8.290 nan 0.000 0.409 202 P HA -0.189 nan 4.420 nan 0.000 0.218 202 P C 1.346 178.621 177.300 -0.041 0.000 1.149 202 P CA 1.514 64.616 63.100 0.003 0.000 0.817 202 P CB -0.460 31.246 31.700 0.010 0.000 0.785 203 Y N 0.680 120.926 120.300 -0.091 0.000 2.163 203 Y HA -0.143 4.403 4.550 -0.007 0.000 0.288 203 Y C 2.520 178.308 175.900 -0.188 0.000 1.136 203 Y CA 1.372 59.410 58.100 -0.104 0.000 1.147 203 Y CB -0.952 37.456 38.460 -0.088 0.000 0.987 203 Y HN -0.257 nan 8.280 nan 0.000 0.509 204 I N -0.273 120.241 120.570 -0.094 0.000 2.151 204 I HA -0.411 3.755 4.170 -0.007 0.000 0.243 204 I C 2.611 178.357 176.117 -0.618 0.000 1.080 204 I CA 1.390 62.468 61.300 -0.371 0.000 1.339 204 I CB -0.734 36.915 38.000 -0.585 0.000 1.039 204 I HN 0.331 nan 8.210 nan 0.000 0.409 205 A N -0.074 122.383 122.820 -0.606 0.000 1.940 205 A HA -0.278 4.037 4.320 -0.007 0.000 0.219 205 A C 2.212 179.749 177.584 -0.078 0.000 1.176 205 A CA 1.702 53.567 52.037 -0.287 0.000 0.631 205 A CB -0.593 18.458 19.000 0.084 0.000 0.814 205 A HN 0.526 nan 8.150 nan 0.000 0.446 206 Q N -0.781 118.907 119.800 -0.186 0.000 2.230 206 Q HA -0.034 4.301 4.340 -0.007 0.000 0.202 206 Q C 2.041 177.928 176.000 -0.188 0.000 0.963 206 Q CA 1.187 56.875 55.803 -0.192 0.000 0.866 206 Q CB -0.141 28.423 28.738 -0.291 0.000 0.931 206 Q HN 0.529 nan 8.270 nan 0.000 0.452 207 V N 0.669 120.446 119.914 -0.227 0.000 2.379 207 V HA -0.202 3.914 4.120 -0.007 0.000 0.245 207 V C 2.236 178.286 176.094 -0.073 0.000 1.044 207 V CA 1.728 63.944 62.300 -0.140 0.000 1.036 207 V CB -0.772 30.995 31.823 -0.095 0.000 0.664 207 V HN 0.349 nan 8.190 nan 0.000 0.453 208 A N -0.588 122.181 122.820 -0.085 0.000 1.933 208 A HA -0.177 4.139 4.320 -0.007 0.000 0.218 208 A C 2.373 180.057 177.584 0.167 0.000 1.175 208 A CA 1.974 53.998 52.037 -0.022 0.000 0.628 208 A CB -0.691 18.270 19.000 -0.065 0.000 0.814 208 A HN 0.325 nan 8.150 nan 0.000 0.444 209 V N -0.867 119.202 119.914 0.260 0.000 3.141 209 V HA 0.202 4.318 4.120 -0.007 0.000 0.265 209 V C 1.651 177.806 176.094 0.102 0.000 1.126 209 V CA 1.755 64.207 62.300 0.254 0.000 1.141 209 V CB -0.327 31.578 31.823 0.138 0.000 0.743 209 V HN 1.263 nan 8.190 nan 0.000 0.492 210 G N 0.090 108.919 108.800 0.047 0.000 2.159 210 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.227 210 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.227 210 G C 0.901 175.789 174.900 -0.020 0.000 0.986 210 G CA 0.595 45.702 45.100 0.011 0.000 0.651 210 G HN 0.495 nan 8.290 nan 0.000 0.523 211 R N 0.122 120.595 120.500 -0.045 0.000 2.093 211 R HA 0.237 4.572 4.340 -0.007 0.000 0.224 211 R C 1.345 177.596 176.300 -0.082 0.000 1.101 211 R CA 0.971 57.029 56.100 -0.069 0.000 0.979 211 R CB 0.033 30.277 30.300 -0.094 0.000 0.877 211 R HN 0.456 nan 8.270 nan 0.000 0.441 212 R N -0.389 120.045 120.500 -0.110 0.000 2.832 212 R HA 0.145 4.481 4.340 -0.007 0.000 0.271 212 R C -0.298 175.982 176.300 -0.033 0.000 0.996 212 R CA -0.529 55.509 56.100 -0.103 0.000 0.977 212 R CB 1.368 31.501 30.300 -0.278 0.000 1.168 212 R HN 0.009 nan 8.270 nan 0.000 0.482 213 D N 0.225 120.639 120.400 0.023 0.000 2.087 213 D HA -0.057 4.579 4.640 -0.007 0.000 0.201 213 D C -0.066 176.274 176.300 0.066 0.000 0.980 213 D CA 1.313 55.335 54.000 0.036 0.000 0.849 213 D CB 0.353 41.174 40.800 0.035 0.000 1.001 213 D HN 0.261 nan 8.370 nan 0.000 0.452 214 S N -1.188 114.604 115.700 0.153 0.000 2.546 214 S HA 0.470 4.935 4.470 -0.007 0.000 0.274 214 S C -1.602 173.168 174.600 0.283 0.000 1.121 214 S CA -0.951 57.373 58.200 0.206 0.000 0.887 214 S CB 0.899 64.258 63.200 0.265 0.000 1.094 214 S HN 0.225 nan 8.310 nan 0.000 0.474 215 L N 4.507 125.815 121.223 0.143 0.000 2.319 215 L HA 0.752 5.088 4.340 -0.007 0.000 0.280 215 L C 0.157 176.753 176.870 -0.457 0.000 1.099 215 L CA 0.137 54.944 54.840 -0.054 0.000 0.828 215 L CB 0.477 42.471 42.059 -0.108 0.000 1.150 215 L HN 0.747 nan 8.230 nan 0.000 0.442 216 A N 7.000 129.410 122.820 -0.683 0.000 2.309 216 A HA 0.496 4.812 4.320 -0.007 0.000 0.290 216 A C -0.090 176.911 177.584 -0.971 0.000 1.206 216 A CA -0.432 51.030 52.037 -0.958 0.000 0.850 216 A CB -0.317 18.432 19.000 -0.418 0.000 1.118 216 A HN 0.748 nan 8.150 nan 0.000 0.523 217 I N 3.547 123.677 120.570 -0.734 0.000 2.301 217 I HA 0.134 4.300 4.170 -0.007 0.000 0.292 217 I C -0.714 175.290 176.117 -0.189 0.000 1.046 217 I CA -0.344 60.643 61.300 -0.521 0.000 1.282 217 I CB 0.496 38.255 38.000 -0.402 0.000 1.409 217 I HN 0.517 nan 8.210 nan 0.000 0.484 218 F N 5.387 125.342 119.950 0.009 0.000 2.604 218 F HA 0.376 4.899 4.527 -0.007 0.000 0.337 218 F C 1.240 177.155 175.800 0.191 0.000 1.294 218 F CA -0.531 57.519 58.000 0.084 0.000 1.066 218 F CB -1.066 37.977 39.000 0.071 0.000 1.391 218 F HN 0.652 nan 8.300 nan 0.000 0.652 219 G N 3.077 112.063 108.800 0.311 0.000 2.907 219 G HA2 -0.106 3.850 3.960 -0.007 0.000 0.686 219 G HA3 -0.106 3.850 3.960 -0.007 0.000 0.686 219 G C -0.183 174.816 174.900 0.165 0.000 1.115 219 G CA -0.504 44.682 45.100 0.144 0.000 0.760 219 G HN 0.819 nan 8.290 nan 0.000 0.620 220 N N 0.187 118.872 118.700 -0.026 0.000 2.232 220 N HA 0.141 4.877 4.740 -0.007 0.000 0.240 220 N C 0.389 175.804 175.510 -0.158 0.000 1.307 220 N CA 0.658 53.635 53.050 -0.122 0.000 0.859 220 N CB 0.712 38.831 38.487 -0.612 0.000 1.260 220 N HN 0.654 nan 8.380 nan 0.000 0.501 221 D N -0.845 119.441 120.400 -0.191 0.000 2.571 221 D HA 0.096 4.732 4.640 -0.007 0.000 0.239 221 D C -0.475 175.743 176.300 -0.137 0.000 1.267 221 D CA -0.503 53.397 54.000 -0.165 0.000 0.823 221 D CB -0.632 40.062 40.800 -0.176 0.000 1.056 221 D HN 0.019 nan 8.370 nan 0.000 0.494 222 Y N 1.376 121.689 120.300 0.021 0.000 2.314 222 Y HA 0.296 4.841 4.550 -0.008 0.000 0.334 222 Y C -1.463 174.458 175.900 0.035 0.000 1.266 222 Y CA -1.969 56.156 58.100 0.041 0.000 1.391 222 Y CB 0.436 38.932 38.460 0.060 0.000 1.306 222 Y HN -0.112 nan 8.280 nan 0.000 0.558 223 P HA 0.076 nan 4.420 nan 0.000 0.218 223 P C -0.704 176.677 177.300 0.135 0.000 1.793 223 P CA -0.025 63.165 63.100 0.149 0.000 0.941 223 P CB -0.571 31.206 31.700 0.128 0.000 1.919 224 T N -4.002 110.633 114.554 0.135 0.000 2.926 224 T HA 0.284 4.630 4.350 -0.007 0.000 0.289 224 T C 1.162 175.905 174.700 0.072 0.000 1.054 224 T CA -0.773 61.389 62.100 0.104 0.000 1.015 224 T CB 2.048 70.978 68.868 0.103 0.000 1.167 224 T HN 0.040 nan 8.240 nan 0.000 0.526 225 E N 0.533 120.763 120.200 0.050 0.000 2.086 225 E HA -0.271 4.075 4.350 -0.007 0.000 0.200 225 E C 1.075 177.692 176.600 0.029 0.000 1.012 225 E CA 2.302 58.720 56.400 0.030 0.000 0.812 225 E CB -0.097 29.610 29.700 0.012 0.000 0.743 225 E HN 0.815 nan 8.360 nan 0.000 0.453 226 D N -2.367 118.054 120.400 0.035 0.000 2.398 226 D HA 0.127 4.762 4.640 -0.007 0.000 0.210 226 D C 1.168 177.490 176.300 0.035 0.000 1.094 226 D CA 0.657 54.676 54.000 0.032 0.000 0.839 226 D CB 0.598 41.419 40.800 0.035 0.000 0.963 226 D HN 0.346 nan 8.370 nan 0.000 0.506 227 G N 0.176 109.014 108.800 0.065 0.000 2.205 227 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.261 227 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.261 227 G C 0.537 175.546 174.900 0.182 0.000 0.980 227 G CA 0.740 45.892 45.100 0.085 0.000 0.632 227 G HN 0.861 nan 8.290 nan 0.000 0.533 228 T N -1.101 113.558 114.554 0.175 0.000 2.944 228 T HA 0.689 5.035 4.350 -0.007 0.000 0.284 228 T C 0.968 175.767 174.700 0.165 0.000 1.010 228 T CA 0.343 62.583 62.100 0.233 0.000 1.025 228 T CB 1.853 70.821 68.868 0.168 0.000 1.079 228 T HN 1.535 nan 8.240 nan 0.000 0.516 229 G N 0.174 109.037 108.800 0.105 0.000 2.432 229 G HA2 0.464 4.419 3.960 -0.007 0.000 0.239 229 G HA3 0.464 4.419 3.960 -0.007 0.000 0.239 229 G C -0.644 174.234 174.900 -0.035 0.000 1.291 229 G CA -0.485 44.555 45.100 -0.100 0.000 0.863 229 G HN 0.791 nan 8.290 nan 0.000 0.560 230 V N 4.173 124.041 119.914 -0.076 0.000 2.495 230 V HA 0.672 4.788 4.120 -0.007 0.000 0.298 230 V C -0.052 175.958 176.094 -0.141 0.000 1.031 230 V CA -0.790 61.492 62.300 -0.029 0.000 0.871 230 V CB 1.598 33.442 31.823 0.035 0.000 0.988 230 V HN 0.821 nan 8.190 nan 0.000 0.432 231 R N 1.772 122.177 120.500 -0.157 0.000 2.831 231 R HA 0.441 4.777 4.340 -0.007 0.000 0.266 231 R C -1.410 174.679 176.300 -0.352 0.000 1.051 231 R CA -0.894 54.954 56.100 -0.421 0.000 0.943 231 R CB 1.620 31.485 30.300 -0.726 0.000 1.228 231 R HN 0.663 nan 8.270 nan 0.000 0.467 232 D N 1.442 121.667 120.400 -0.292 0.000 2.467 232 D HA 0.208 4.844 4.640 -0.007 0.000 0.220 232 D C -0.828 175.366 176.300 -0.178 0.000 1.103 232 D CA -0.281 53.657 54.000 -0.103 0.000 0.886 232 D CB -0.012 40.833 40.800 0.074 0.000 1.025 232 D HN 0.205 nan 8.370 nan 0.000 0.514 233 Y N 2.522 122.886 120.300 0.107 0.000 2.319 233 Y HA 0.331 4.877 4.550 -0.006 0.000 0.328 233 Y C 0.722 176.700 175.900 0.130 0.000 1.133 233 Y CA -0.542 57.630 58.100 0.120 0.000 1.265 233 Y CB 1.073 39.582 38.460 0.081 0.000 1.218 233 Y HN 0.292 nan 8.280 nan 0.000 0.508 234 I N 3.038 123.773 120.570 0.275 0.000 2.499 234 I HA 0.276 4.442 4.170 -0.007 0.000 0.288 234 I C -0.705 175.538 176.117 0.210 0.000 1.048 234 I CA -0.815 60.627 61.300 0.237 0.000 1.062 234 I CB 0.969 39.120 38.000 0.251 0.000 1.238 234 I HN 0.638 nan 8.210 nan 0.000 0.426 235 H N 6.178 125.315 119.070 0.111 0.000 2.928 235 H HA 0.028 4.580 4.556 -0.007 0.000 0.338 235 H C 0.857 176.180 175.328 -0.008 0.000 1.047 235 H CA 0.933 57.016 56.048 0.059 0.000 1.435 235 H CB 2.010 31.795 29.762 0.039 0.000 1.428 235 H HN 0.687 nan 8.280 nan 0.000 0.590 236 V N 6.178 126.003 119.914 -0.148 0.000 2.546 236 V HA -0.274 3.842 4.120 -0.007 0.000 0.254 236 V C 2.146 178.215 176.094 -0.042 0.000 1.076 236 V CA 1.735 63.873 62.300 -0.270 0.000 1.087 236 V CB -0.341 31.036 31.823 -0.744 0.000 0.674 236 V HN 0.701 nan 8.190 nan 0.000 0.470 237 M N -1.142 118.654 119.600 0.326 0.000 2.254 237 M HA -0.064 4.412 4.480 -0.007 0.000 0.265 237 M C 1.886 178.275 176.300 0.149 0.000 1.066 237 M CA 1.422 56.830 55.300 0.180 0.000 1.123 237 M CB -1.199 31.440 32.600 0.064 0.000 1.388 237 M HN 0.365 nan 8.290 nan 0.000 0.425 238 D N 0.382 120.902 120.400 0.200 0.000 2.149 238 D HA -0.082 4.553 4.640 -0.007 0.000 0.201 238 D C 2.055 178.604 176.300 0.415 0.000 0.972 238 D CA 0.803 54.982 54.000 0.298 0.000 0.835 238 D CB -0.024 40.946 40.800 0.284 0.000 0.966 238 D HN 0.156 nan 8.370 nan 0.000 0.476 239 L N 1.183 122.538 121.223 0.220 0.000 2.017 239 L HA -0.088 4.247 4.340 -0.007 0.000 0.208 239 L C 2.272 179.211 176.870 0.116 0.000 1.073 239 L CA 1.556 56.441 54.840 0.074 0.000 0.745 239 L CB -0.943 41.029 42.059 -0.144 0.000 0.894 239 L HN -0.066 nan 8.230 nan 0.000 0.432 240 A N -0.733 122.113 122.820 0.042 0.000 1.873 240 A HA -0.268 4.048 4.320 -0.007 0.000 0.218 240 A C 2.024 179.693 177.584 0.142 0.000 1.193 240 A CA 2.107 54.173 52.037 0.049 0.000 0.629 240 A CB -0.936 18.086 19.000 0.037 0.000 0.826 240 A HN 0.502 nan 8.150 nan 0.000 0.447 241 D N -0.463 120.043 120.400 0.177 0.000 2.149 241 D HA -0.096 4.540 4.640 -0.007 0.000 0.198 241 D C 2.052 178.437 176.300 0.141 0.000 0.990 241 D CA 1.476 55.600 54.000 0.206 0.000 0.839 241 D CB -0.790 40.176 40.800 0.276 0.000 0.948 241 D HN 0.464 nan 8.370 nan 0.000 0.460 242 G N -0.291 108.485 108.800 -0.041 0.000 2.432 242 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.219 242 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.219 242 G C 1.334 175.980 174.900 -0.423 0.000 1.135 242 G CA 0.846 45.475 45.100 -0.785 0.000 0.767 242 G HN 0.345 nan 8.290 nan 0.000 0.550 243 H N -0.376 118.567 119.070 -0.212 0.000 2.357 243 H HA 0.039 4.591 4.556 -0.007 0.000 0.301 243 H C 2.751 178.028 175.328 -0.083 0.000 1.082 243 H CA 1.140 57.123 56.048 -0.108 0.000 1.342 243 H CB -0.132 29.641 29.762 0.018 0.000 1.389 243 H HN 0.211 nan 8.280 nan 0.000 0.511 244 V N -0.182 119.779 119.914 0.077 0.000 2.358 244 V HA -0.209 3.907 4.120 -0.007 0.000 0.246 244 V C 2.360 178.454 176.094 0.000 0.000 1.047 244 V CA 1.466 63.790 62.300 0.040 0.000 1.035 244 V CB -0.601 31.282 31.823 0.100 0.000 0.658 244 V HN 0.249 nan 8.190 nan 0.000 0.452 245 V N 0.492 120.402 119.914 -0.008 0.000 2.295 245 V HA -0.238 3.878 4.120 -0.007 0.000 0.246 245 V C 2.758 178.797 176.094 -0.092 0.000 1.049 245 V CA 1.989 64.275 62.300 -0.023 0.000 1.024 245 V CB -1.238 30.588 31.823 0.006 0.000 0.648 245 V HN 0.542 nan 8.190 nan 0.000 0.447 246 A N -0.305 122.411 122.820 -0.173 0.000 1.883 246 A HA -0.291 4.025 4.320 -0.007 0.000 0.217 246 A C 2.317 179.836 177.584 -0.109 0.000 1.186 246 A CA 2.471 54.397 52.037 -0.185 0.000 0.624 246 A CB -0.561 18.288 19.000 -0.252 0.000 0.822 246 A HN 0.516 nan 8.150 nan 0.000 0.444 247 M N -0.571 118.969 119.600 -0.101 0.000 2.086 247 M HA -0.210 4.266 4.480 -0.007 0.000 0.261 247 M C 1.922 178.175 176.300 -0.079 0.000 1.067 247 M CA 2.302 57.547 55.300 -0.092 0.000 1.116 247 M CB -0.302 32.221 32.600 -0.128 0.000 1.348 247 M HN 0.550 nan 8.290 nan 0.000 0.407 248 E N -0.117 120.046 120.200 -0.062 0.000 2.107 248 E HA -0.159 4.187 4.350 -0.007 0.000 0.191 248 E C 1.875 178.467 176.600 -0.013 0.000 0.982 248 E CA 1.084 57.477 56.400 -0.012 0.000 0.809 248 E CB 0.091 29.819 29.700 0.048 0.000 0.756 248 E HN 0.553 nan 8.360 nan 0.000 0.459 249 K N 0.092 120.470 120.400 -0.036 0.000 2.314 249 K HA 0.082 4.398 4.320 -0.007 0.000 0.198 249 K C 1.794 178.353 176.600 -0.069 0.000 1.045 249 K CA 0.406 56.667 56.287 -0.044 0.000 0.988 249 K CB 0.376 32.841 32.500 -0.059 0.000 0.783 249 K HN 0.124 nan 8.250 nan 0.000 0.484 250 L N 0.685 121.858 121.223 -0.083 0.000 2.554 250 L HA 0.201 4.537 4.340 -0.007 0.000 0.225 250 L C 0.773 177.632 176.870 -0.018 0.000 1.104 250 L CA -0.444 54.326 54.840 -0.117 0.000 0.866 250 L CB 0.044 42.029 42.059 -0.124 0.000 1.047 250 L HN -0.036 nan 8.230 nan 0.000 0.468 251 A N 1.251 124.066 122.820 -0.010 0.000 2.567 251 A HA 0.025 4.341 4.320 -0.007 0.000 0.240 251 A C 0.823 178.415 177.584 0.013 0.000 1.053 251 A CA 0.263 52.301 52.037 0.002 0.000 0.755 251 A CB -0.180 18.811 19.000 -0.015 0.000 0.978 251 A HN 0.651 nan 8.150 nan 0.000 0.507 252 N N -0.110 118.602 118.700 0.020 0.000 2.828 252 N HA -0.143 4.593 4.740 -0.007 0.000 0.248 252 N C -0.309 175.235 175.510 0.057 0.000 1.044 252 N CA 1.600 54.665 53.050 0.025 0.000 0.851 252 N CB -1.000 37.492 38.487 0.008 0.000 1.136 252 N HN 0.808 nan 8.380 nan 0.000 0.572 253 K N 1.332 121.788 120.400 0.094 0.000 2.347 253 K HA 0.292 4.608 4.320 -0.007 0.000 0.262 253 K C -2.557 174.207 176.600 0.273 0.000 1.052 253 K CA -1.601 54.764 56.287 0.130 0.000 0.946 253 K CB 1.249 33.776 32.500 0.045 0.000 1.220 253 K HN -0.134 nan 8.250 nan 0.000 0.450 254 P HA 0.090 nan 4.420 nan 0.000 0.265 254 P C -0.133 177.248 177.300 0.136 0.000 1.193 254 P CA 0.222 63.418 63.100 0.160 0.000 0.765 254 P CB 0.959 32.723 31.700 0.107 0.000 0.823 255 G N 0.601 109.383 108.800 -0.029 0.000 2.369 255 G HA2 0.178 4.133 3.960 -0.007 0.000 0.307 255 G HA3 0.178 4.133 3.960 -0.007 0.000 0.307 255 G C -1.915 172.653 174.900 -0.554 0.000 1.327 255 G CA -0.731 44.220 45.100 -0.249 0.000 0.963 255 G HN 0.352 nan 8.290 nan 0.000 0.590 256 V N 2.315 121.954 119.914 -0.458 0.000 2.313 256 V HA 0.462 4.578 4.120 -0.007 0.000 0.278 256 V C -0.687 175.199 176.094 -0.346 0.000 1.017 256 V CA -0.844 61.255 62.300 -0.335 0.000 0.823 256 V CB 1.055 32.786 31.823 -0.152 0.000 1.010 256 V HN 0.677 nan 8.190 nan 0.000 0.443 257 H N 5.810 124.881 119.070 0.002 0.000 2.641 257 H HA 0.486 5.038 4.556 -0.007 0.000 0.295 257 H C -0.236 174.956 175.328 -0.227 0.000 1.070 257 H CA -0.391 55.596 56.048 -0.101 0.000 1.257 257 H CB 1.144 30.964 29.762 0.097 0.000 1.393 257 H HN 0.462 nan 8.280 nan 0.000 0.464 258 I N 4.075 124.456 120.570 -0.315 0.000 2.353 258 I HA 0.228 4.394 4.170 -0.007 0.000 0.293 258 I C -0.723 175.088 176.117 -0.510 0.000 0.992 258 I CA -0.566 60.578 61.300 -0.260 0.000 1.268 258 I CB 0.693 38.609 38.000 -0.140 0.000 1.387 258 I HN 0.353 nan 8.210 nan 0.000 0.478 259 Y N 3.850 124.202 120.300 0.087 0.000 2.433 259 Y HA 0.331 4.877 4.550 -0.006 0.000 0.337 259 Y C -0.100 175.888 175.900 0.146 0.000 1.026 259 Y CA -1.085 57.071 58.100 0.094 0.000 1.037 259 Y CB 1.391 39.868 38.460 0.029 0.000 1.245 259 Y HN 0.456 nan 8.280 nan 0.000 0.443 260 N N 3.290 122.210 118.700 0.367 0.000 2.514 260 N HA 0.392 5.128 4.740 -0.007 0.000 0.277 260 N C -1.101 174.620 175.510 0.352 0.000 1.126 260 N CA -0.186 53.131 53.050 0.444 0.000 0.978 260 N CB 1.113 39.810 38.487 0.350 0.000 1.106 260 N HN 0.590 nan 8.380 nan 0.000 0.461 261 L N 1.847 123.322 121.223 0.421 0.000 2.313 261 L HA 0.609 4.945 4.340 -0.007 0.000 0.273 261 L C 0.752 177.864 176.870 0.404 0.000 1.028 261 L CA -0.568 54.443 54.840 0.284 0.000 0.871 261 L CB 1.116 43.224 42.059 0.082 0.000 1.242 261 L HN 0.510 nan 8.230 nan 0.000 0.434 262 G N 0.654 109.641 108.800 0.310 0.000 2.649 262 G HA2 0.531 4.487 3.960 -0.007 0.000 0.290 262 G HA3 0.531 4.487 3.960 -0.007 0.000 0.290 262 G C 0.093 175.083 174.900 0.150 0.000 1.426 262 G CA 0.147 45.336 45.100 0.148 0.000 0.794 262 G HN 0.389 nan 8.290 nan 0.000 0.483 263 A N -1.386 121.479 122.820 0.075 0.000 2.072 263 A HA 0.471 4.786 4.320 -0.007 0.000 0.216 263 A C 1.972 179.544 177.584 -0.019 0.000 1.156 263 A CA 1.625 53.673 52.037 0.020 0.000 0.701 263 A CB -0.563 18.451 19.000 0.024 0.000 0.816 263 A HN 2.675 nan 8.150 nan 0.000 0.458 264 G N -1.707 107.086 108.800 -0.013 0.000 2.141 264 G HA2 -0.051 3.905 3.960 -0.007 0.000 0.242 264 G HA3 -0.051 3.905 3.960 -0.007 0.000 0.242 264 G C 0.183 175.077 174.900 -0.011 0.000 0.982 264 G CA 0.578 45.700 45.100 0.035 0.000 0.662 264 G HN 1.812 nan 8.290 nan 0.000 0.527 265 V N -2.980 116.852 119.914 -0.135 0.000 3.147 265 V HA 0.996 5.111 4.120 -0.007 0.000 0.306 265 V C 0.409 176.241 176.094 -0.435 0.000 1.209 265 V CA -0.374 61.665 62.300 -0.436 0.000 1.023 265 V CB 1.636 33.294 31.823 -0.276 0.000 1.059 265 V HN 1.403 nan 8.190 nan 0.000 0.435 266 G N 0.772 109.120 108.800 -0.752 0.000 2.410 266 G HA2 0.718 4.674 3.960 -0.007 0.000 0.330 266 G HA3 0.718 4.674 3.960 -0.007 0.000 0.330 266 G C -1.110 173.668 174.900 -0.204 0.000 1.142 266 G CA -0.742 44.117 45.100 -0.402 0.000 0.902 266 G HN 0.886 nan 8.290 nan 0.000 0.491 267 N N -0.733 117.959 118.700 -0.013 0.000 2.235 267 N HA 0.508 5.244 4.740 -0.007 0.000 0.293 267 N C -0.063 175.522 175.510 0.124 0.000 1.083 267 N CA -0.657 52.432 53.050 0.065 0.000 0.801 267 N CB 2.284 40.862 38.487 0.152 0.000 1.559 267 N HN 0.649 nan 8.380 nan 0.000 0.472 268 S N 0.041 115.772 115.700 0.053 0.000 2.681 268 S HA 0.268 4.734 4.470 -0.007 0.000 0.270 268 S C 1.185 175.805 174.600 0.033 0.000 1.209 268 S CA -0.715 57.514 58.200 0.049 0.000 0.988 268 S CB 0.908 64.121 63.200 0.022 0.000 1.006 268 S HN 0.235 nan 8.310 nan 0.000 0.558 269 V N 1.410 121.332 119.914 0.013 0.000 2.407 269 V HA -0.153 3.963 4.120 -0.007 0.000 0.248 269 V C 2.376 178.382 176.094 -0.147 0.000 1.055 269 V CA 1.887 64.148 62.300 -0.064 0.000 1.049 269 V CB -1.157 30.616 31.823 -0.082 0.000 0.662 269 V HN 0.781 nan 8.190 nan 0.000 0.455 270 L N -0.377 120.772 121.223 -0.124 0.000 2.046 270 L HA -0.171 4.165 4.340 -0.007 0.000 0.208 270 L C 2.420 179.222 176.870 -0.112 0.000 1.077 270 L CA 1.532 56.272 54.840 -0.166 0.000 0.747 270 L CB -0.794 41.213 42.059 -0.087 0.000 0.896 270 L HN 0.334 nan 8.230 nan 0.000 0.432 271 D N -0.158 120.201 120.400 -0.068 0.000 2.123 271 D HA -0.162 4.474 4.640 -0.007 0.000 0.196 271 D C 2.309 178.563 176.300 -0.078 0.000 0.992 271 D CA 1.205 55.172 54.000 -0.055 0.000 0.833 271 D CB -0.212 40.568 40.800 -0.034 0.000 0.954 271 D HN 0.123 nan 8.370 nan 0.000 0.455 272 V N 0.634 120.474 119.914 -0.124 0.000 2.307 272 V HA -0.187 3.929 4.120 -0.007 0.000 0.245 272 V C 2.687 178.730 176.094 -0.086 0.000 1.045 272 V CA 0.907 63.105 62.300 -0.169 0.000 1.024 272 V CB -0.438 31.176 31.823 -0.348 0.000 0.651 272 V HN 0.045 nan 8.190 nan 0.000 0.449 273 V N 0.733 120.572 119.914 -0.126 0.000 2.255 273 V HA -0.344 3.772 4.120 -0.007 0.000 0.247 273 V C 2.154 178.241 176.094 -0.012 0.000 1.051 273 V CA 2.720 64.957 62.300 -0.104 0.000 1.018 273 V CB -0.965 30.705 31.823 -0.254 0.000 0.641 273 V HN 0.654 nan 8.190 nan 0.000 0.445 274 N N 0.017 118.697 118.700 -0.034 0.000 2.104 274 N HA -0.186 4.550 4.740 -0.007 0.000 0.190 274 N C 1.875 177.382 175.510 -0.005 0.000 1.024 274 N CA 1.246 54.293 53.050 -0.005 0.000 0.853 274 N CB -0.309 38.170 38.487 -0.013 0.000 1.008 274 N HN 0.509 nan 8.380 nan 0.000 0.424 275 A N 0.475 123.288 122.820 -0.012 0.000 1.969 275 A HA -0.124 4.192 4.320 -0.007 0.000 0.218 275 A C 1.900 179.461 177.584 -0.038 0.000 1.169 275 A CA 0.927 52.947 52.037 -0.029 0.000 0.635 275 A CB -0.698 18.282 19.000 -0.034 0.000 0.810 275 A HN 0.309 nan 8.150 nan 0.000 0.445 276 F N 0.907 120.793 119.950 -0.107 0.000 2.146 276 F HA -0.106 4.417 4.527 -0.007 0.000 0.298 276 F C 2.685 178.370 175.800 -0.192 0.000 1.096 276 F CA 1.709 59.631 58.000 -0.131 0.000 1.275 276 F CB -0.189 38.739 39.000 -0.120 0.000 1.008 276 F HN 0.194 nan 8.300 nan 0.000 0.480 277 S N -0.016 115.723 115.700 0.066 0.000 2.370 277 S HA -0.259 4.207 4.470 -0.007 0.000 0.226 277 S C 2.020 176.554 174.600 -0.111 0.000 1.033 277 S CA 1.553 59.738 58.200 -0.024 0.000 1.011 277 S CB -0.383 62.818 63.200 0.003 0.000 0.852 277 S HN 0.363 nan 8.310 nan 0.000 0.457 278 K N 1.487 121.829 120.400 -0.096 0.000 2.009 278 K HA -0.100 4.216 4.320 -0.007 0.000 0.210 278 K C 2.237 178.735 176.600 -0.169 0.000 1.049 278 K CA 1.335 57.558 56.287 -0.107 0.000 0.929 278 K CB -0.425 32.029 32.500 -0.077 0.000 0.714 278 K HN 0.275 nan 8.250 nan 0.000 0.440 279 A N 0.907 123.573 122.820 -0.257 0.000 1.902 279 A HA -0.200 4.116 4.320 -0.007 0.000 0.217 279 A C 2.486 179.810 177.584 -0.433 0.000 1.181 279 A CA 1.751 53.597 52.037 -0.319 0.000 0.623 279 A CB -1.080 17.668 19.000 -0.422 0.000 0.818 279 A HN 0.761 nan 8.150 nan 0.000 0.443 280 C N -2.429 116.434 119.300 -0.727 0.000 2.626 280 C HA 0.528 4.984 4.460 -0.007 0.000 0.266 280 C C 1.838 176.565 174.990 -0.439 0.000 1.317 280 C CA 0.146 58.521 59.018 -1.071 0.000 1.716 280 C CB -0.902 25.776 27.740 -1.770 0.000 1.819 280 C HN 1.749 nan 8.230 nan 0.000 0.578 281 G N 1.233 109.885 108.800 -0.248 0.000 2.148 281 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.254 281 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.254 281 G C -0.151 174.689 174.900 -0.100 0.000 0.981 281 G CA 0.666 45.694 45.100 -0.120 0.000 0.670 281 G HN 1.065 nan 8.290 nan 0.000 0.528 282 K N -1.200 119.123 120.400 -0.129 0.000 2.562 282 K HA 0.598 4.914 4.320 -0.007 0.000 0.267 282 K C -3.416 173.140 176.600 -0.073 0.000 0.938 282 K CA -2.083 54.154 56.287 -0.084 0.000 0.840 282 K CB 2.280 34.732 32.500 -0.079 0.000 1.390 282 K HN -0.043 nan 8.250 nan 0.000 0.428 283 P HA 0.005 nan 4.420 nan 0.000 0.263 283 P C -0.171 177.117 177.300 -0.021 0.000 1.195 283 P CA -0.337 62.750 63.100 -0.023 0.000 0.762 283 P CB 0.629 32.313 31.700 -0.027 0.000 0.799 284 V N 4.277 124.200 119.914 0.016 0.000 2.488 284 V HA 0.063 4.179 4.120 -0.007 0.000 0.277 284 V C 1.070 177.188 176.094 0.040 0.000 1.046 284 V CA -0.234 62.075 62.300 0.015 0.000 0.986 284 V CB 0.162 31.997 31.823 0.019 0.000 0.989 284 V HN 0.554 nan 8.190 nan 0.000 0.475 285 N N 4.199 122.894 118.700 -0.008 0.000 2.513 285 N HA 0.338 5.073 4.740 -0.007 0.000 0.268 285 N C -0.877 174.652 175.510 0.032 0.000 1.180 285 N CA 0.072 53.093 53.050 -0.049 0.000 0.948 285 N CB 0.400 38.867 38.487 -0.033 0.000 1.083 285 N HN 0.632 nan 8.380 nan 0.000 0.455 286 Y N -0.074 120.176 120.300 -0.083 0.000 2.656 286 Y HA 0.498 5.043 4.550 -0.007 0.000 0.334 286 Y C -1.239 174.559 175.900 -0.170 0.000 1.179 286 Y CA -1.129 56.864 58.100 -0.177 0.000 1.050 286 Y CB 0.848 39.119 38.460 -0.316 0.000 1.308 286 Y HN 0.590 nan 8.280 nan 0.000 0.456 287 H N -0.133 118.883 119.070 -0.089 0.000 2.985 287 H HA 0.575 5.126 4.556 -0.007 0.000 0.360 287 H C -2.076 173.081 175.328 -0.285 0.000 1.221 287 H CA -1.347 54.595 56.048 -0.176 0.000 1.121 287 H CB 1.772 31.492 29.762 -0.070 0.000 1.854 287 H HN 0.600 nan 8.280 nan 0.000 0.551 288 F N 0.781 120.829 119.950 0.163 0.000 2.394 288 F HA 0.625 5.148 4.527 -0.007 0.000 0.340 288 F C 0.706 176.583 175.800 0.127 0.000 1.105 288 F CA 0.131 58.175 58.000 0.072 0.000 1.124 288 F CB 1.588 40.644 39.000 0.093 0.000 1.145 288 F HN 0.822 nan 8.300 nan 0.000 0.505 289 A N 3.923 126.898 122.820 0.259 0.000 2.437 289 A HA 0.897 5.212 4.320 -0.007 0.000 0.292 289 A C -2.792 174.942 177.584 0.251 0.000 1.173 289 A CA -2.002 50.199 52.037 0.272 0.000 0.785 289 A CB 1.172 20.343 19.000 0.285 0.000 1.351 289 A HN 0.431 nan 8.150 nan 0.000 0.431 290 P HA 0.269 nan 4.420 nan 0.000 0.272 290 P C -0.599 176.792 177.300 0.152 0.000 1.230 290 P CA -0.258 62.918 63.100 0.125 0.000 0.788 290 P CB 0.324 32.068 31.700 0.072 0.000 0.949 291 R N 0.884 121.435 120.500 0.085 0.000 2.640 291 R HA 0.080 4.416 4.340 -0.007 0.000 0.270 291 R C 0.841 177.185 176.300 0.073 0.000 1.024 291 R CA 0.131 56.309 56.100 0.130 0.000 1.085 291 R CB 0.135 30.467 30.300 0.053 0.000 0.963 291 R HN 0.442 nan 8.270 nan 0.000 0.426 292 R N 1.965 122.508 120.500 0.071 0.000 2.340 292 R HA -0.027 4.309 4.340 -0.007 0.000 0.300 292 R C -0.376 175.914 176.300 -0.018 0.000 1.069 292 R CA -0.432 55.584 56.100 -0.140 0.000 0.984 292 R CB 0.678 30.833 30.300 -0.241 0.000 1.003 292 R HN 0.451 nan 8.270 nan 0.000 0.459 293 E N 2.802 122.969 120.200 -0.056 0.000 2.585 293 E HA -0.021 4.325 4.350 -0.007 0.000 0.252 293 E C 0.755 177.365 176.600 0.018 0.000 0.981 293 E CA 1.823 58.216 56.400 -0.011 0.000 0.943 293 E CB 0.185 29.864 29.700 -0.036 0.000 0.923 293 E HN 0.769 nan 8.360 nan 0.000 0.486 294 G N 3.925 112.755 108.800 0.049 0.000 2.205 294 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.261 294 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.261 294 G C -0.046 174.910 174.900 0.094 0.000 0.980 294 G CA 0.117 45.253 45.100 0.061 0.000 0.632 294 G HN 0.632 nan 8.290 nan 0.000 0.533 295 D N 0.436 120.909 120.400 0.122 0.000 2.414 295 D HA 0.494 5.130 4.640 -0.007 0.000 0.242 295 D C 1.049 177.435 176.300 0.142 0.000 1.129 295 D CA 0.068 54.156 54.000 0.148 0.000 0.885 295 D CB 0.801 41.706 40.800 0.176 0.000 1.198 295 D HN 0.313 nan 8.370 nan 0.000 0.437 296 L N 3.733 125.038 121.223 0.135 0.000 2.360 296 L HA 0.260 4.595 4.340 -0.007 0.000 0.271 296 L C -1.114 175.696 176.870 -0.101 0.000 1.057 296 L CA -1.611 53.297 54.840 0.114 0.000 0.803 296 L CB 1.395 43.608 42.059 0.256 0.000 1.207 296 L HN 0.291 nan 8.230 nan 0.000 0.445 297 P HA -0.019 nan 4.420 nan 0.000 0.215 297 P C -0.367 176.789 177.300 -0.240 0.000 1.157 297 P CA 0.788 63.590 63.100 -0.496 0.000 0.859 297 P CB 0.346 31.973 31.700 -0.122 0.000 0.786 298 A N -1.288 121.516 122.820 -0.027 0.000 2.566 298 A HA 0.675 4.990 4.320 -0.007 0.000 0.297 298 A C -1.782 175.837 177.584 0.059 0.000 1.059 298 A CA -0.578 51.465 52.037 0.010 0.000 0.691 298 A CB 0.733 19.809 19.000 0.128 0.000 1.282 298 A HN 0.188 nan 8.150 nan 0.000 0.401 299 Y N -1.907 118.362 120.300 -0.052 0.000 2.565 299 Y HA 0.734 5.280 4.550 -0.006 0.000 0.330 299 Y C -1.325 174.512 175.900 -0.105 0.000 1.150 299 Y CA -1.501 56.363 58.100 -0.393 0.000 1.055 299 Y CB 0.199 38.239 38.460 -0.700 0.000 1.337 299 Y HN 1.434 nan 8.280 nan 0.000 0.457 300 W N 1.326 122.529 121.300 -0.162 0.000 3.025 300 W HA 0.965 5.622 4.660 -0.005 0.000 0.343 300 W C -1.621 174.711 176.519 -0.312 0.000 1.246 300 W CA -1.696 55.548 57.345 -0.168 0.000 1.178 300 W CB 0.997 30.343 29.460 -0.190 0.000 1.463 300 W HN 0.857 nan 8.180 nan 0.000 0.578 301 A N 1.490 124.016 122.820 -0.490 0.000 2.302 301 A HA 0.417 4.733 4.320 -0.007 0.000 0.285 301 A C -0.774 176.673 177.584 -0.229 0.000 1.105 301 A CA -0.250 51.337 52.037 -0.751 0.000 0.816 301 A CB 0.656 18.933 19.000 -1.206 0.000 1.067 301 A HN 0.617 nan 8.150 nan 0.000 0.489 302 D N 1.716 122.000 120.400 -0.195 0.000 2.412 302 D HA 0.474 5.110 4.640 -0.007 0.000 0.224 302 D C 0.328 176.612 176.300 -0.026 0.000 1.093 302 D CA 0.132 54.087 54.000 -0.075 0.000 0.850 302 D CB 1.336 42.070 40.800 -0.111 0.000 1.046 302 D HN 0.432 nan 8.370 nan 0.000 0.507 303 A N 3.017 125.852 122.820 0.024 0.000 2.460 303 A HA 0.138 4.454 4.320 -0.007 0.000 0.258 303 A C 1.868 179.526 177.584 0.122 0.000 1.300 303 A CA -0.195 51.904 52.037 0.104 0.000 0.913 303 A CB 0.135 19.229 19.000 0.157 0.000 1.031 303 A HN 0.481 nan 8.150 nan 0.000 0.512 304 S N 0.449 116.197 115.700 0.081 0.000 2.370 304 S HA -0.204 4.261 4.470 -0.007 0.000 0.226 304 S C 2.007 176.680 174.600 0.122 0.000 1.033 304 S CA 1.828 60.076 58.200 0.080 0.000 1.011 304 S CB -0.161 63.073 63.200 0.058 0.000 0.852 304 S HN 0.729 nan 8.310 nan 0.000 0.457 305 K N 1.174 121.671 120.400 0.162 0.000 2.032 305 K HA -0.116 4.200 4.320 -0.007 0.000 0.209 305 K C 2.242 179.035 176.600 0.322 0.000 1.048 305 K CA 1.328 57.758 56.287 0.238 0.000 0.927 305 K CB -0.345 32.306 32.500 0.252 0.000 0.712 305 K HN 0.327 nan 8.250 nan 0.000 0.441 306 A N 1.212 124.234 122.820 0.337 0.000 1.969 306 A HA -0.192 4.123 4.320 -0.007 0.000 0.218 306 A C 1.910 179.589 177.584 0.158 0.000 1.169 306 A CA 1.784 53.918 52.037 0.161 0.000 0.635 306 A CB -0.535 18.593 19.000 0.213 0.000 0.810 306 A HN 0.455 nan 8.150 nan 0.000 0.445 307 D N -0.199 120.299 120.400 0.164 0.000 2.078 307 D HA -0.194 4.441 4.640 -0.007 0.000 0.193 307 D C 2.162 178.502 176.300 0.066 0.000 0.990 307 D CA 1.578 55.626 54.000 0.081 0.000 0.827 307 D CB -0.114 40.707 40.800 0.036 0.000 0.975 307 D HN 0.313 nan 8.370 nan 0.000 0.451 308 R N 1.031 121.580 120.500 0.082 0.000 2.082 308 R HA -0.117 4.219 4.340 -0.007 0.000 0.234 308 R C 2.251 178.598 176.300 0.077 0.000 1.136 308 R CA 2.030 58.175 56.100 0.075 0.000 0.935 308 R CB -0.448 29.908 30.300 0.093 0.000 0.842 308 R HN 0.245 nan 8.270 nan 0.000 0.430 309 E N -0.577 119.690 120.200 0.112 0.000 2.112 309 E HA -0.041 4.305 4.350 -0.007 0.000 0.190 309 E C 1.594 178.204 176.600 0.016 0.000 0.979 309 E CA 1.177 57.639 56.400 0.104 0.000 0.814 309 E CB 0.120 29.970 29.700 0.251 0.000 0.762 309 E HN 0.342 nan 8.360 nan 0.000 0.460 310 L N 0.035 121.229 121.223 -0.048 0.000 2.766 310 L HA 0.217 4.553 4.340 -0.007 0.000 0.242 310 L C 0.284 177.169 176.870 0.026 0.000 1.136 310 L CA -0.290 54.507 54.840 -0.072 0.000 0.933 310 L CB 0.149 42.075 42.059 -0.222 0.000 1.241 310 L HN 0.073 nan 8.230 nan 0.000 0.522 311 N N -0.046 118.681 118.700 0.045 0.000 2.747 311 N HA -0.255 4.481 4.740 -0.007 0.000 0.249 311 N C -0.679 174.874 175.510 0.073 0.000 1.107 311 N CA 0.465 53.541 53.050 0.043 0.000 0.707 311 N CB -1.025 37.477 38.487 0.026 0.000 1.054 311 N HN 0.540 nan 8.380 nan 0.000 0.555 312 W N 1.358 122.612 121.300 -0.076 0.000 2.573 312 W HA 0.654 5.310 4.660 -0.007 0.000 0.326 312 W C -0.097 176.394 176.519 -0.048 0.000 1.049 312 W CA -0.640 56.665 57.345 -0.068 0.000 1.220 312 W CB 0.809 30.209 29.460 -0.100 0.000 1.373 312 W HN 0.236 nan 8.180 nan 0.000 0.507 313 R N 4.302 124.006 120.500 -1.327 0.000 2.692 313 R HA 0.564 4.900 4.340 -0.007 0.000 0.269 313 R C -1.143 174.343 176.300 -1.358 0.000 1.030 313 R CA -0.904 54.440 56.100 -1.260 0.000 0.882 313 R CB 0.631 30.620 30.300 -0.519 0.000 1.250 313 R HN 0.563 nan 8.270 nan 0.000 0.465 314 V N -0.410 118.934 119.914 -0.949 0.000 2.963 314 V HA 0.322 4.438 4.120 -0.007 0.000 0.306 314 V C 0.921 176.821 176.094 -0.325 0.000 1.077 314 V CA 0.751 62.749 62.300 -0.503 0.000 1.124 314 V CB 1.119 32.820 31.823 -0.204 0.000 0.987 314 V HN 1.096 nan 8.190 nan 0.000 0.487 315 T N 0.238 114.661 114.554 -0.218 0.000 2.969 315 T HA 0.355 4.701 4.350 -0.007 0.000 0.258 315 T C 0.686 175.307 174.700 -0.131 0.000 0.962 315 T CA -0.434 61.565 62.100 -0.169 0.000 0.903 315 T CB 0.100 68.872 68.868 -0.160 0.000 1.177 315 T HN 0.644 nan 8.240 nan 0.000 0.511 316 R N 2.900 123.326 120.500 -0.123 0.000 2.459 316 R HA 0.620 4.956 4.340 -0.007 0.000 0.281 316 R C 0.659 176.943 176.300 -0.027 0.000 1.050 316 R CA -0.069 55.959 56.100 -0.121 0.000 1.055 316 R CB 1.025 31.160 30.300 -0.275 0.000 1.045 316 R HN 0.481 nan 8.270 nan 0.000 0.495 317 T N -1.032 113.517 114.554 -0.009 0.000 2.884 317 T HA 0.200 4.546 4.350 -0.007 0.000 0.277 317 T C 0.997 175.731 174.700 0.058 0.000 0.976 317 T CA -0.874 61.234 62.100 0.013 0.000 0.956 317 T CB 0.682 69.542 68.868 -0.013 0.000 1.113 317 T HN 0.399 nan 8.240 nan 0.000 0.554 318 L N 0.491 121.738 121.223 0.040 0.000 2.046 318 L HA -0.010 4.326 4.340 -0.007 0.000 0.208 318 L C 2.012 178.897 176.870 0.026 0.000 1.077 318 L CA 2.015 56.881 54.840 0.043 0.000 0.747 318 L CB -1.053 41.018 42.059 0.019 0.000 0.896 318 L HN 0.694 nan 8.230 nan 0.000 0.432 319 D N -0.184 120.218 120.400 0.004 0.000 2.123 319 D HA -0.207 4.428 4.640 -0.007 0.000 0.196 319 D C 2.090 178.393 176.300 0.006 0.000 0.992 319 D CA 1.577 55.568 54.000 -0.015 0.000 0.833 319 D CB -0.039 40.744 40.800 -0.028 0.000 0.954 319 D HN 0.548 nan 8.370 nan 0.000 0.455 320 E N -0.094 120.128 120.200 0.037 0.000 2.110 320 E HA -0.143 4.203 4.350 -0.007 0.000 0.193 320 E C 2.233 178.943 176.600 0.184 0.000 0.988 320 E CA 0.690 57.139 56.400 0.082 0.000 0.804 320 E CB -0.073 29.657 29.700 0.049 0.000 0.745 320 E HN 0.302 nan 8.360 nan 0.000 0.458 321 M N 0.379 120.100 119.600 0.201 0.000 2.080 321 M HA -0.192 4.284 4.480 -0.007 0.000 0.260 321 M C 2.502 178.847 176.300 0.076 0.000 1.068 321 M CA 1.682 57.069 55.300 0.145 0.000 1.109 321 M CB -0.258 32.405 32.600 0.106 0.000 1.342 321 M HN 0.139 nan 8.290 nan 0.000 0.405 322 A N -0.082 122.757 122.820 0.032 0.000 1.873 322 A HA -0.212 4.104 4.320 -0.007 0.000 0.215 322 A C 1.986 179.472 177.584 -0.163 0.000 1.186 322 A CA 1.667 53.658 52.037 -0.075 0.000 0.616 322 A CB -0.761 18.145 19.000 -0.156 0.000 0.823 322 A HN 0.538 nan 8.150 nan 0.000 0.442 323 Q N -0.282 119.477 119.800 -0.069 0.000 2.084 323 Q HA -0.177 4.159 4.340 -0.007 0.000 0.202 323 Q C 1.533 177.611 176.000 0.130 0.000 0.978 323 Q CA 1.614 57.419 55.803 0.002 0.000 0.844 323 Q CB -0.197 28.543 28.738 0.003 0.000 0.898 323 Q HN 0.595 nan 8.270 nan 0.000 0.426 324 D N -0.419 120.080 120.400 0.165 0.000 2.144 324 D HA -0.107 4.529 4.640 -0.007 0.000 0.199 324 D C 1.789 178.270 176.300 0.303 0.000 0.984 324 D CA 1.367 55.523 54.000 0.260 0.000 0.834 324 D CB -0.252 40.737 40.800 0.315 0.000 0.955 324 D HN 0.200 nan 8.370 nan 0.000 0.465 325 T N 0.118 114.826 114.554 0.257 0.000 2.737 325 T HA -0.150 4.196 4.350 -0.007 0.000 0.265 325 T C 1.646 176.615 174.700 0.448 0.000 1.038 325 T CA 0.742 63.062 62.100 0.366 0.000 1.144 325 T CB -0.338 68.774 68.868 0.408 0.000 0.866 325 T HN 0.395 nan 8.240 nan 0.000 0.434 326 W N 1.647 122.996 121.300 0.082 0.000 2.363 326 W HA -0.183 4.473 4.660 -0.007 0.000 0.296 326 W C 2.197 178.805 176.519 0.149 0.000 1.212 326 W CA 1.300 58.682 57.345 0.063 0.000 1.260 326 W CB -0.450 28.839 29.460 -0.284 0.000 1.131 326 W HN 0.476 nan 8.180 nan 0.000 0.530 327 H N -0.517 118.535 119.070 -0.029 0.000 2.319 327 H HA -0.284 4.268 4.556 -0.007 0.000 0.299 327 H C 2.340 177.640 175.328 -0.048 0.000 1.092 327 H CA 2.141 58.120 56.048 -0.115 0.000 1.302 327 H CB -1.248 28.552 29.762 0.063 0.000 1.373 327 H HN 0.355 nan 8.280 nan 0.000 0.497 328 W N 1.814 123.070 121.300 -0.073 0.000 2.355 328 W HA -0.226 4.429 4.660 -0.007 0.000 0.309 328 W C 2.255 178.699 176.519 -0.124 0.000 1.206 328 W CA 1.314 58.606 57.345 -0.090 0.000 1.284 328 W CB -0.197 29.269 29.460 0.011 0.000 1.145 328 W HN 0.320 nan 8.180 nan 0.000 0.502 329 Q N 1.815 121.404 119.800 -0.351 0.000 2.096 329 Q HA -0.232 4.104 4.340 -0.007 0.000 0.204 329 Q C 2.448 178.086 176.000 -0.604 0.000 0.982 329 Q CA 3.631 59.113 55.803 -0.535 0.000 0.850 329 Q CB -0.812 27.866 28.738 -0.099 0.000 0.901 329 Q HN 0.290 nan 8.270 nan 0.000 0.422 330 S N -0.760 114.489 115.700 -0.751 0.000 2.414 330 S HA -0.042 4.424 4.470 -0.007 0.000 0.227 330 S C 1.943 176.210 174.600 -0.554 0.000 1.022 330 S CA 0.685 58.403 58.200 -0.802 0.000 0.958 330 S CB -0.248 62.191 63.200 -1.270 0.000 0.797 330 S HN 0.402 nan 8.310 nan 0.000 0.493 331 R N 0.571 120.759 120.500 -0.520 0.000 2.115 331 R HA 0.124 4.459 4.340 -0.007 0.000 0.226 331 R C 0.308 176.154 176.300 -0.755 0.000 1.100 331 R CA 1.017 56.784 56.100 -0.555 0.000 0.980 331 R CB -0.044 29.955 30.300 -0.502 0.000 0.875 331 R HN 0.589 nan 8.270 nan 0.000 0.445 332 H N -0.413 118.307 119.070 -0.585 0.000 2.448 332 H HA 0.166 4.717 4.556 -0.007 0.000 0.237 332 H C -2.044 172.845 175.328 -0.732 0.000 1.391 332 H CA -1.759 53.894 56.048 -0.660 0.000 1.477 332 H CB 1.508 30.778 29.762 -0.821 0.000 1.520 332 H HN 0.046 nan 8.280 nan 0.000 0.502 333 P HA -0.128 nan 4.420 nan 0.000 0.222 333 P C 1.104 178.242 177.300 -0.270 0.000 1.147 333 P CA 1.071 63.971 63.100 -0.333 0.000 0.790 333 P CB 0.556 32.110 31.700 -0.243 0.000 0.780 334 Q N -0.775 118.882 119.800 -0.239 0.000 2.247 334 Q HA 0.295 4.631 4.340 -0.007 0.000 0.204 334 Q C 1.314 177.214 176.000 -0.165 0.000 0.872 334 Q CA 0.308 56.015 55.803 -0.160 0.000 0.951 334 Q CB 0.077 28.758 28.738 -0.095 0.000 1.099 334 Q HN 0.210 nan 8.270 nan 0.000 0.501 335 G N 0.961 109.568 108.800 -0.321 0.000 2.552 335 G HA2 -0.328 3.628 3.960 -0.007 0.000 0.265 335 G HA3 -0.328 3.628 3.960 -0.007 0.000 0.265 335 G C -0.673 174.099 174.900 -0.212 0.000 1.234 335 G CA -0.367 44.530 45.100 -0.339 0.000 0.944 335 G HN 0.251 nan 8.290 nan 0.000 0.568 336 Y N 2.542 122.908 120.300 0.109 0.000 2.359 336 Y HA 0.440 4.986 4.550 -0.007 0.000 0.330 336 Y C -1.166 174.750 175.900 0.028 0.000 1.143 336 Y CA -0.937 57.208 58.100 0.076 0.000 1.318 336 Y CB 0.434 38.936 38.460 0.069 0.000 1.234 336 Y HN 0.363 nan 8.280 nan 0.000 0.522 337 P HA 0.009 nan 4.420 nan 0.000 0.269 337 P C -0.507 176.840 177.300 0.079 0.000 1.209 337 P CA -0.112 63.043 63.100 0.092 0.000 0.776 337 P CB 0.902 32.647 31.700 0.075 0.000 0.876 338 D N 0.000 120.430 120.400 0.050 0.000 6.856 338 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 338 D CA 0.000 54.022 54.000 0.037 0.000 0.868 338 D CB 0.000 40.816 40.800 0.027 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683