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 1tfm_1_B DATA FIRST_RESID 1 DATA SEQUENCE CSASEPTVRI VGRNGMNVDV RDDDFHDGNQ IQLWPSKSNN DPNQLWTIKR DATA SEQUENCE DGTIRSNGSc LTTYGYTAGV YVMIFDcNTA VREATIWQIW GNGTIINPRS DATA SEQUENCE NLALAASSGI KGTTLTVQTL DYTLGQGWLA GNDTAPREVT IYGFNDLcME DATA SEQUENCE SNGGSVWVET cVSQQNDRWA LYGDGSIRPE QNQDQcLTSG RDSVAGINIV DATA SEQUENCE ScSGGSSGQR WVFTNEGAIL NLKNGLAMDV ANPGLGQIII YPATGKPNQM DATA SEQUENCE WLPVP 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.004 174.990 0.024 0.000 1.270 1 C CA 0.000 59.031 59.018 0.022 0.000 1.963 1 C CB 0.000 27.754 27.740 0.024 0.000 2.134 2 S N 3.274 118.988 115.700 0.024 0.000 2.531 2 S HA 0.550 5.020 4.470 0.000 0.000 0.279 2 S C 0.455 175.072 174.600 0.028 0.000 1.305 2 S CA -0.000 58.215 58.200 0.024 0.000 1.058 2 S CB 1.047 64.261 63.200 0.023 0.000 0.899 2 S HN 1.109 nan 8.310 nan 0.000 0.493 3 A N 3.626 126.464 122.820 0.029 0.000 2.363 3 A HA 0.632 4.952 4.320 0.000 0.000 0.270 3 A C 0.295 177.900 177.584 0.034 0.000 1.121 3 A CA -0.411 51.646 52.037 0.034 0.000 0.800 3 A CB 0.285 19.305 19.000 0.033 0.000 1.052 3 A HN 0.710 nan 8.150 nan 0.000 0.493 4 S N 0.752 116.475 115.700 0.039 0.000 2.667 4 S HA 0.592 5.062 4.470 0.000 0.000 0.292 4 S C -0.836 173.791 174.600 0.046 0.000 1.126 4 S CA -0.790 57.433 58.200 0.039 0.000 0.881 4 S CB 1.614 64.836 63.200 0.038 0.000 1.132 4 S HN 0.687 nan 8.310 nan 0.000 0.492 5 E N 1.747 121.974 120.200 0.045 0.000 3.374 5 E HA 0.230 4.580 4.350 0.000 0.000 0.223 5 E C -2.730 173.902 176.600 0.052 0.000 1.210 5 E CA -1.561 54.870 56.400 0.052 0.000 0.987 5 E CB 0.711 30.440 29.700 0.049 0.000 1.322 5 E HN 0.312 nan 8.360 nan 0.000 0.404 6 P HA 0.024 nan 4.420 nan 0.000 0.271 6 P C -0.235 177.106 177.300 0.068 0.000 1.226 6 P CA -0.006 63.127 63.100 0.056 0.000 0.765 6 P CB 0.875 32.611 31.700 0.059 0.000 0.835 7 T N 2.388 116.977 114.554 0.058 0.000 2.856 7 T HA 0.442 4.792 4.350 0.000 0.000 0.292 7 T C 0.149 174.892 174.700 0.072 0.000 0.980 7 T CA -0.278 61.861 62.100 0.065 0.000 1.091 7 T CB 0.871 69.758 68.868 0.032 0.000 0.936 7 T HN 0.227 nan 8.240 nan 0.000 0.503 8 V N 2.722 122.700 119.914 0.107 0.000 3.147 8 V HA 0.402 4.522 4.120 0.000 0.000 0.299 8 V C -0.527 175.671 176.094 0.172 0.000 1.302 8 V CA -1.181 61.190 62.300 0.120 0.000 1.015 8 V CB 2.661 34.554 31.823 0.117 0.000 1.086 8 V HN 0.786 nan 8.190 nan 0.000 0.437 9 R N 2.687 123.276 120.500 0.149 0.000 2.531 9 R HA 0.617 4.957 4.340 0.000 0.000 0.273 9 R C -0.947 175.476 176.300 0.204 0.000 1.070 9 R CA -0.407 55.810 56.100 0.196 0.000 1.112 9 R CB 1.011 31.396 30.300 0.141 0.000 1.049 9 R HN 0.517 nan 8.270 nan 0.000 0.508 10 I N 2.422 123.131 120.570 0.232 0.000 2.464 10 I HA 0.157 4.327 4.170 0.000 0.000 0.277 10 I C -0.388 175.873 176.117 0.240 0.000 1.040 10 I CA -0.668 60.722 61.300 0.150 0.000 1.153 10 I CB 1.693 39.647 38.000 -0.077 0.000 1.274 10 I HN 0.208 nan 8.210 nan 0.000 0.469 11 V N 5.435 125.496 119.914 0.245 0.000 2.649 11 V HA 0.655 4.776 4.120 0.000 0.000 0.292 11 V C 0.780 177.083 176.094 0.347 0.000 1.055 11 V CA 0.317 62.771 62.300 0.258 0.000 1.023 11 V CB 1.387 33.300 31.823 0.150 0.000 0.992 11 V HN 0.897 nan 8.190 nan 0.000 0.480 12 G N 3.796 112.782 108.800 0.310 0.000 3.137 12 G HA2 0.378 4.338 3.960 0.000 0.000 0.196 12 G HA3 0.378 4.338 3.960 0.000 0.000 0.196 12 G C -0.271 174.574 174.900 -0.092 0.000 1.135 12 G CA -1.017 44.058 45.100 -0.042 0.000 0.803 12 G HN 0.629 nan 8.290 nan 0.000 0.619 13 R N 0.655 120.963 120.500 -0.320 0.000 2.543 13 R HA -0.147 4.193 4.340 0.000 0.000 0.280 13 R C 0.706 177.003 176.300 -0.005 0.000 0.885 13 R CA 1.610 57.608 56.100 -0.170 0.000 1.130 13 R CB -0.745 29.428 30.300 -0.211 0.000 0.871 13 R HN 0.715 nan 8.270 nan 0.000 0.424 14 N N 2.023 120.740 118.700 0.028 0.000 2.690 14 N HA -0.274 4.466 4.740 0.000 0.000 0.249 14 N C 0.511 176.182 175.510 0.268 0.000 1.125 14 N CA 0.679 53.773 53.050 0.073 0.000 0.794 14 N CB -0.608 37.880 38.487 0.002 0.000 1.152 14 N HN 0.982 nan 8.380 nan 0.000 0.571 15 G N -1.094 107.872 108.800 0.275 0.000 2.141 15 G HA2 -0.288 3.672 3.960 0.000 0.000 0.231 15 G HA3 -0.288 3.672 3.960 0.000 0.000 0.231 15 G C 0.075 175.045 174.900 0.116 0.000 0.984 15 G CA 0.468 45.685 45.100 0.196 0.000 0.660 15 G HN 0.316 nan 8.290 nan 0.000 0.525 16 M N 0.230 119.906 119.600 0.127 0.000 2.513 16 M HA 0.476 4.956 4.480 0.000 0.000 0.291 16 M C 0.359 176.794 176.300 0.224 0.000 1.190 16 M CA -0.866 54.517 55.300 0.139 0.000 0.960 16 M CB 0.723 33.390 32.600 0.111 0.000 1.517 16 M HN 0.143 nan 8.290 nan 0.000 0.499 17 N N 0.010 118.864 118.700 0.257 0.000 2.530 17 N HA 0.406 5.146 4.740 0.000 0.000 0.283 17 N C -1.056 174.636 175.510 0.304 0.000 1.238 17 N CA -0.641 52.587 53.050 0.296 0.000 0.971 17 N CB 0.889 39.536 38.487 0.267 0.000 1.195 17 N HN 0.318 nan 8.380 nan 0.000 0.583 18 V N 1.055 121.098 119.914 0.215 0.000 2.397 18 V HA 0.051 4.171 4.120 0.000 0.000 0.262 18 V C 0.292 176.620 176.094 0.390 0.000 1.047 18 V CA 0.140 62.516 62.300 0.126 0.000 1.003 18 V CB -0.436 31.237 31.823 -0.249 0.000 1.037 18 V HN 0.572 nan 8.190 nan 0.000 0.480 19 D N 4.007 124.563 120.400 0.260 0.000 2.505 19 D HA 0.261 4.901 4.640 0.000 0.000 0.249 19 D C -0.590 175.745 176.300 0.059 0.000 1.082 19 D CA -0.461 53.631 54.000 0.152 0.000 0.839 19 D CB 2.563 43.416 40.800 0.090 0.000 1.317 19 D HN 0.418 nan 8.370 nan 0.000 0.497 20 V N 4.812 124.688 119.914 -0.063 0.000 2.339 20 V HA 0.342 4.462 4.120 0.000 0.000 0.261 20 V C 0.443 176.334 176.094 -0.338 0.000 1.058 20 V CA -0.655 61.521 62.300 -0.208 0.000 0.897 20 V CB 0.452 32.034 31.823 -0.402 0.000 1.052 20 V HN 0.601 nan 8.190 nan 0.000 0.480 21 R N 4.716 125.058 120.500 -0.264 0.000 2.500 21 R HA -0.092 4.248 4.340 0.000 0.000 0.281 21 R C 0.915 177.016 176.300 -0.331 0.000 0.953 21 R CA 1.466 57.379 56.100 -0.312 0.000 1.108 21 R CB -0.145 30.011 30.300 -0.240 0.000 0.901 21 R HN 1.103 nan 8.270 nan 0.000 0.410 22 D N 2.805 122.991 120.400 -0.356 0.000 2.983 22 D HA -0.234 4.406 4.640 0.000 0.000 0.225 22 D C -0.567 175.594 176.300 -0.233 0.000 1.174 22 D CA 1.861 55.694 54.000 -0.278 0.000 0.831 22 D CB -1.021 39.646 40.800 -0.222 0.000 1.104 22 D HN 0.953 nan 8.370 nan 0.000 0.421 23 D N -0.942 119.295 120.400 -0.272 0.000 3.012 23 D HA -0.210 4.430 4.640 0.000 0.000 0.222 23 D C -0.768 175.414 176.300 -0.197 0.000 1.167 23 D CA 1.241 55.131 54.000 -0.184 0.000 0.854 23 D CB -0.405 40.364 40.800 -0.053 0.000 1.107 23 D HN 0.553 nan 8.370 nan 0.000 0.421 24 D N -0.377 119.802 120.400 -0.369 0.000 2.412 24 D HA 0.204 4.844 4.640 0.000 0.000 0.224 24 D C -0.044 176.027 176.300 -0.380 0.000 1.093 24 D CA -0.479 53.336 54.000 -0.310 0.000 0.850 24 D CB 0.160 40.790 40.800 -0.284 0.000 1.046 24 D HN 0.077 nan 8.370 nan 0.000 0.507 25 F N 1.695 121.525 119.950 -0.199 0.000 2.645 25 F HA 0.196 4.723 4.527 -0.000 0.000 0.300 25 F C 1.028 176.813 175.800 -0.026 0.000 1.115 25 F CA -0.501 57.441 58.000 -0.097 0.000 1.355 25 F CB -0.222 38.726 39.000 -0.086 0.000 1.026 25 F HN 0.341 nan 8.300 nan 0.000 0.536 26 H N 0.604 119.707 119.070 0.056 0.000 2.897 26 H HA -0.028 4.528 4.556 0.000 0.000 0.347 26 H C 0.112 175.414 175.328 -0.043 0.000 1.068 26 H CA -0.761 55.286 56.048 -0.002 0.000 1.426 26 H CB 0.463 30.220 29.762 -0.009 0.000 1.410 26 H HN -0.002 nan 8.280 nan 0.000 0.597 27 D N 2.282 122.658 120.400 -0.039 0.000 2.570 27 D HA -0.031 4.609 4.640 0.000 0.000 0.243 27 D C 1.326 177.649 176.300 0.039 0.000 1.171 27 D CA 1.646 55.465 54.000 -0.303 0.000 0.879 27 D CB 0.656 40.968 40.800 -0.813 0.000 1.143 27 D HN 0.944 nan 8.370 nan 0.000 0.511 28 G N 2.783 111.743 108.800 0.265 0.000 2.284 28 G HA2 -0.264 3.697 3.960 0.000 0.000 0.201 28 G HA3 -0.264 3.697 3.960 0.000 0.000 0.201 28 G C 0.575 175.648 174.900 0.288 0.000 0.998 28 G CA -0.183 45.157 45.100 0.400 0.000 0.651 28 G HN 0.590 nan 8.290 nan 0.000 0.489 29 N N 1.622 120.420 118.700 0.163 0.000 2.395 29 N HA 0.267 5.007 4.740 0.000 0.000 0.246 29 N C 0.661 176.206 175.510 0.059 0.000 1.246 29 N CA 0.519 53.603 53.050 0.056 0.000 0.879 29 N CB 0.248 38.716 38.487 -0.031 0.000 1.098 29 N HN 0.612 nan 8.380 nan 0.000 0.444 30 Q N 1.079 120.864 119.800 -0.025 0.000 2.417 30 Q HA 0.298 4.638 4.340 0.000 0.000 0.241 30 Q C -0.262 175.733 176.000 -0.009 0.000 1.008 30 Q CA -0.169 55.628 55.803 -0.010 0.000 0.901 30 Q CB 1.000 29.655 28.738 -0.139 0.000 1.259 30 Q HN 0.504 nan 8.270 nan 0.000 0.489 31 I N 1.844 122.432 120.570 0.030 0.000 2.441 31 I HA 0.199 4.369 4.170 0.000 0.000 0.295 31 I C 0.114 176.239 176.117 0.014 0.000 0.994 31 I CA -0.284 61.028 61.300 0.018 0.000 1.144 31 I CB 1.303 39.300 38.000 -0.004 0.000 1.314 31 I HN 0.746 nan 8.210 nan 0.000 0.445 32 Q N 4.991 124.811 119.800 0.033 0.000 2.873 32 Q HA 0.726 5.066 4.340 0.000 0.000 0.297 32 Q C -1.598 174.502 176.000 0.167 0.000 1.064 32 Q CA -1.000 54.855 55.803 0.087 0.000 0.816 32 Q CB 2.472 31.260 28.738 0.083 0.000 1.481 32 Q HN 0.365 nan 8.270 nan 0.000 0.488 33 L N 1.196 122.561 121.223 0.237 0.000 2.282 33 L HA 0.584 4.924 4.340 0.000 0.000 0.288 33 L C -1.565 175.547 176.870 0.403 0.000 1.033 33 L CA 0.016 55.032 54.840 0.293 0.000 0.807 33 L CB 1.183 43.391 42.059 0.247 0.000 1.209 33 L HN 0.715 nan 8.230 nan 0.000 0.423 34 W N 6.205 127.562 121.300 0.095 0.000 3.118 34 W HA 0.395 5.055 4.660 -0.000 0.000 0.328 34 W C -2.597 173.967 176.519 0.074 0.000 1.239 34 W CA -1.964 55.422 57.345 0.068 0.000 1.176 34 W CB 2.347 31.837 29.460 0.050 0.000 1.433 34 W HN 0.313 nan 8.180 nan 0.000 0.562 35 P HA -0.032 nan 4.420 nan 0.000 0.267 35 P C -0.557 176.836 177.300 0.155 0.000 1.200 35 P CA 0.662 63.716 63.100 -0.077 0.000 0.772 35 P CB 0.529 32.072 31.700 -0.261 0.000 0.855 36 S N 2.778 118.553 115.700 0.124 0.000 2.423 36 S HA 0.111 4.581 4.470 0.000 0.000 0.302 36 S C 0.214 174.887 174.600 0.121 0.000 1.143 36 S CA -0.776 57.510 58.200 0.143 0.000 1.080 36 S CB -0.591 62.670 63.200 0.103 0.000 1.081 36 S HN 0.352 nan 8.310 nan 0.000 0.522 37 K N 1.637 122.134 120.400 0.162 0.000 2.363 37 K HA 0.188 4.508 4.320 0.000 0.000 0.289 37 K C -0.717 175.930 176.600 0.079 0.000 1.063 37 K CA -0.259 56.099 56.287 0.118 0.000 0.967 37 K CB 0.000 32.584 32.500 0.140 0.000 0.987 37 K HN 0.332 nan 8.250 nan 0.000 0.473 38 S N 4.777 120.511 115.700 0.057 0.000 2.430 38 S HA 0.103 4.573 4.470 0.000 0.000 0.282 38 S C -0.171 174.448 174.600 0.031 0.000 1.186 38 S CA -0.691 57.534 58.200 0.042 0.000 1.060 38 S CB -0.351 62.868 63.200 0.032 0.000 0.966 38 S HN 0.988 nan 8.310 nan 0.000 0.501 39 N N 2.166 120.881 118.700 0.025 0.000 3.485 39 N HA 0.080 4.820 4.740 0.000 0.000 0.364 39 N C -0.824 174.688 175.510 0.004 0.000 1.437 39 N CA -0.734 52.324 53.050 0.014 0.000 0.853 39 N CB -0.109 38.385 38.487 0.012 0.000 2.213 39 N HN 0.232 nan 8.380 nan 0.000 0.471 40 N N -0.058 118.638 118.700 -0.006 0.000 2.336 40 N HA 0.062 4.802 4.740 0.000 0.000 0.189 40 N C -0.978 174.513 175.510 -0.031 0.000 1.113 40 N CA 0.089 53.128 53.050 -0.019 0.000 0.858 40 N CB -0.240 38.234 38.487 -0.021 0.000 0.970 40 N HN 0.416 nan 8.380 nan 0.000 0.471 41 D N 1.995 122.383 120.400 -0.021 0.000 2.662 41 D HA -0.072 4.568 4.640 0.000 0.000 0.233 41 D C -1.224 175.048 176.300 -0.046 0.000 1.129 41 D CA -0.504 53.482 54.000 -0.024 0.000 0.851 41 D CB 1.102 41.897 40.800 -0.009 0.000 1.152 41 D HN 0.117 nan 8.370 nan 0.000 0.507 42 P HA -0.181 nan 4.420 nan 0.000 0.215 42 P C 1.026 178.274 177.300 -0.086 0.000 1.157 42 P CA 1.069 64.113 63.100 -0.093 0.000 0.874 42 P CB 0.086 31.694 31.700 -0.152 0.000 0.790 43 N N -0.421 118.304 118.700 0.041 0.000 2.635 43 N HA -0.172 4.568 4.740 0.000 0.000 0.191 43 N C 1.096 176.456 175.510 -0.250 0.000 1.155 43 N CA 1.054 54.035 53.050 -0.115 0.000 0.927 43 N CB -0.922 37.457 38.487 -0.181 0.000 0.976 43 N HN 0.371 nan 8.380 nan 0.000 0.448 44 Q N -0.792 118.888 119.800 -0.200 0.000 2.189 44 Q HA 0.254 4.594 4.340 0.000 0.000 0.223 44 Q C -0.701 175.188 176.000 -0.184 0.000 0.828 44 Q CA -0.303 55.431 55.803 -0.115 0.000 0.967 44 Q CB 0.863 29.617 28.738 0.027 0.000 1.139 44 Q HN 0.141 nan 8.270 nan 0.000 0.497 45 L N 0.412 121.431 121.223 -0.341 0.000 2.296 45 L HA 0.377 4.717 4.340 0.000 0.000 0.286 45 L C -1.071 175.541 176.870 -0.430 0.000 1.023 45 L CA -0.279 54.422 54.840 -0.232 0.000 0.812 45 L CB 0.473 42.456 42.059 -0.127 0.000 1.223 45 L HN 0.107 nan 8.230 nan 0.000 0.421 46 W N 2.276 123.579 121.300 0.006 0.000 2.475 46 W HA 0.471 5.131 4.660 0.000 0.000 0.320 46 W C 0.094 176.613 176.519 -0.000 0.000 1.022 46 W CA -0.600 56.741 57.345 -0.006 0.000 1.240 46 W CB 1.753 31.183 29.460 -0.051 0.000 1.328 46 W HN 0.360 nan 8.180 nan 0.000 0.439 47 T N 5.252 119.932 114.554 0.210 0.000 2.737 47 T HA 0.202 4.552 4.350 0.000 0.000 0.296 47 T C 0.626 175.417 174.700 0.152 0.000 0.922 47 T CA -0.450 61.733 62.100 0.139 0.000 1.079 47 T CB 0.295 69.216 68.868 0.089 0.000 0.892 47 T HN 0.156 nan 8.240 nan 0.000 0.514 48 I N 4.530 125.173 120.570 0.123 0.000 2.472 48 I HA 0.061 4.231 4.170 0.000 0.000 0.305 48 I C 1.084 177.257 176.117 0.093 0.000 1.196 48 I CA 0.079 61.439 61.300 0.101 0.000 1.613 48 I CB -0.858 37.192 38.000 0.084 0.000 1.501 48 I HN 0.346 nan 8.210 nan 0.000 0.754 49 K N 4.510 124.970 120.400 0.100 0.000 2.219 49 K HA 0.148 4.468 4.320 0.000 0.000 0.258 49 K C 0.920 177.568 176.600 0.080 0.000 1.008 49 K CA -0.476 55.862 56.287 0.085 0.000 0.928 49 K CB 1.091 33.645 32.500 0.090 0.000 0.983 49 K HN 0.251 nan 8.250 nan 0.000 0.484 50 R N 1.953 122.493 120.500 0.067 0.000 2.694 50 R HA 0.024 4.364 4.340 0.000 0.000 0.334 50 R C -0.037 176.297 176.300 0.057 0.000 1.143 50 R CA 0.042 56.179 56.100 0.063 0.000 1.073 50 R CB -0.540 29.794 30.300 0.055 0.000 1.366 50 R HN 0.578 nan 8.270 nan 0.000 0.577 51 D N -2.443 117.994 120.400 0.060 0.000 2.369 51 D HA 0.138 4.778 4.640 0.000 0.000 0.211 51 D C 1.048 177.382 176.300 0.058 0.000 1.077 51 D CA 0.557 54.588 54.000 0.053 0.000 0.842 51 D CB 0.470 41.301 40.800 0.051 0.000 0.947 51 D HN 0.171 nan 8.370 nan 0.000 0.509 52 G N 0.203 109.050 108.800 0.077 0.000 2.192 52 G HA2 -0.194 3.766 3.960 0.000 0.000 0.193 52 G HA3 -0.194 3.766 3.960 0.000 0.000 0.193 52 G C 0.375 175.357 174.900 0.138 0.000 0.999 52 G CA 0.103 45.257 45.100 0.089 0.000 0.659 52 G HN 0.722 nan 8.290 nan 0.000 0.503 53 T N -0.694 113.944 114.554 0.141 0.000 2.922 53 T HA 0.746 5.096 4.350 0.000 0.000 0.285 53 T C -0.077 174.732 174.700 0.182 0.000 1.005 53 T CA -0.585 61.633 62.100 0.196 0.000 1.061 53 T CB 2.237 71.205 68.868 0.167 0.000 1.007 53 T HN 0.414 nan 8.240 nan 0.000 0.502 54 I N 1.997 122.678 120.570 0.185 0.000 2.378 54 I HA 0.477 4.647 4.170 0.000 0.000 0.291 54 I C 0.457 176.750 176.117 0.294 0.000 0.992 54 I CA -0.608 60.770 61.300 0.130 0.000 1.154 54 I CB 1.643 39.555 38.000 -0.147 0.000 1.315 54 I HN 0.619 nan 8.210 nan 0.000 0.448 55 R N 3.539 124.263 120.500 0.373 0.000 2.740 55 R HA 0.779 5.119 4.340 0.000 0.000 0.282 55 R C -0.872 175.605 176.300 0.296 0.000 0.969 55 R CA -0.924 55.401 56.100 0.375 0.000 0.918 55 R CB 2.261 32.679 30.300 0.195 0.000 1.175 55 R HN 0.591 nan 8.270 nan 0.000 0.464 56 S N 1.027 116.772 115.700 0.075 0.000 2.521 56 S HA 0.167 4.637 4.470 0.000 0.000 0.295 56 S C 0.045 174.574 174.600 -0.119 0.000 1.098 56 S CA -0.546 57.473 58.200 -0.303 0.000 0.999 56 S CB 1.084 63.647 63.200 -1.062 0.000 1.034 56 S HN 0.780 nan 8.310 nan 0.000 0.483 57 N N 2.692 121.214 118.700 -0.296 0.000 2.685 57 N HA -0.212 4.528 4.740 0.000 0.000 0.251 57 N C 0.881 176.210 175.510 -0.301 0.000 1.020 57 N CA 2.177 54.942 53.050 -0.476 0.000 0.762 57 N CB -1.280 36.484 38.487 -1.206 0.000 0.958 57 N HN 1.694 nan 8.380 nan 0.000 0.539 58 G N -3.185 105.539 108.800 -0.126 0.000 2.159 58 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 58 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 58 G C 0.161 175.074 174.900 0.022 0.000 0.977 58 G CA 0.476 45.548 45.100 -0.048 0.000 0.652 58 G HN 0.638 nan 8.290 nan 0.000 0.531 59 S N -1.479 114.270 115.700 0.083 0.000 2.704 59 S HA 0.700 5.170 4.470 0.000 0.000 0.305 59 S C 0.005 174.764 174.600 0.264 0.000 1.107 59 S CA -0.339 57.968 58.200 0.177 0.000 0.993 59 S CB 2.104 65.446 63.200 0.238 0.000 1.110 59 S HN 0.540 nan 8.310 nan 0.000 0.534 60 c N 2.211 120.988 118.600 0.294 0.000 2.295 60 c HA 0.483 5.053 4.570 0.000 0.000 0.331 60 c C 0.247 174.546 174.090 0.349 0.000 1.280 60 c CA -0.699 55.818 56.329 0.313 0.000 1.746 60 c CB -0.193 42.480 42.510 0.273 0.000 2.328 60 c HN 0.790 nan 8.230 nan 0.000 0.521 61 L N 5.228 126.642 121.223 0.318 0.000 2.654 61 L HA 0.234 4.574 4.340 0.000 0.000 0.271 61 L C 0.221 177.269 176.870 0.297 0.000 1.169 61 L CA 1.707 56.616 54.840 0.116 0.000 0.947 61 L CB 0.072 41.880 42.059 -0.418 0.000 1.232 61 L HN 0.801 nan 8.230 nan 0.000 0.486 62 T N 3.065 117.784 114.554 0.274 0.000 2.893 62 T HA 0.315 4.665 4.350 0.000 0.000 0.293 62 T C -0.289 174.529 174.700 0.197 0.000 1.027 62 T CA -0.515 61.744 62.100 0.265 0.000 0.988 62 T CB 1.590 70.555 68.868 0.162 0.000 1.043 62 T HN 0.636 nan 8.240 nan 0.000 0.461 63 T N 0.683 115.309 114.554 0.120 0.000 2.922 63 T HA 0.317 4.667 4.350 0.000 0.000 0.285 63 T C 0.446 175.017 174.700 -0.214 0.000 1.005 63 T CA -0.396 61.699 62.100 -0.008 0.000 1.061 63 T CB 0.468 69.272 68.868 -0.106 0.000 1.007 63 T HN 0.670 nan 8.240 nan 0.000 0.502 64 Y N 2.807 122.863 120.300 -0.406 0.000 2.510 64 Y HA 0.488 5.038 4.550 0.000 0.000 0.273 64 Y C 0.780 176.367 175.900 -0.522 0.000 1.119 64 Y CA 0.832 58.620 58.100 -0.520 0.000 1.286 64 Y CB -0.021 37.917 38.460 -0.870 0.000 1.061 64 Y HN 0.876 nan 8.280 nan 0.000 0.542 65 G N -1.350 107.097 108.800 -0.588 0.000 2.364 65 G HA2 0.110 4.071 3.960 0.000 0.000 0.286 65 G HA3 0.110 4.071 3.960 0.000 0.000 0.286 65 G C -1.523 172.754 174.900 -1.038 0.000 1.241 65 G CA -0.426 44.102 45.100 -0.953 0.000 0.887 65 G HN 0.007 nan 8.290 nan 0.000 0.484 66 Y N 0.339 120.586 120.300 -0.088 0.000 2.719 66 Y HA 0.519 5.069 4.550 0.000 0.000 0.251 66 Y C 0.856 176.727 175.900 -0.048 0.000 1.159 66 Y CA -0.545 57.505 58.100 -0.083 0.000 1.166 66 Y CB 1.056 39.456 38.460 -0.100 0.000 1.219 66 Y HN 0.292 nan 8.280 nan 0.000 0.551 67 T N 1.319 115.874 114.554 0.002 0.000 2.829 67 T HA 0.666 5.016 4.350 0.000 0.000 0.280 67 T C 0.216 174.921 174.700 0.009 0.000 0.999 67 T CA -0.748 61.365 62.100 0.022 0.000 0.983 67 T CB 1.289 70.174 68.868 0.027 0.000 0.968 67 T HN 0.307 nan 8.240 nan 0.000 0.446 68 A N 1.757 124.586 122.820 0.014 0.000 2.584 68 A HA 0.471 4.791 4.320 0.000 0.000 0.239 68 A C 1.574 179.169 177.584 0.017 0.000 1.043 68 A CA 0.742 52.787 52.037 0.013 0.000 0.756 68 A CB -0.846 18.159 19.000 0.009 0.000 0.963 68 A HN 1.636 nan 8.150 nan 0.000 0.511 69 G N 0.528 109.342 108.800 0.023 0.000 2.238 69 G HA2 -0.063 3.897 3.960 0.000 0.000 0.217 69 G HA3 -0.063 3.897 3.960 0.000 0.000 0.217 69 G C 0.516 175.437 174.900 0.035 0.000 0.996 69 G CA 0.426 45.543 45.100 0.028 0.000 0.632 69 G HN 2.282 nan 8.290 nan 0.000 0.503 70 V N -0.124 119.804 119.914 0.023 0.000 2.904 70 V HA 0.807 4.927 4.120 0.000 0.000 0.305 70 V C 0.643 176.747 176.094 0.017 0.000 1.067 70 V CA -0.976 61.321 62.300 -0.005 0.000 1.044 70 V CB 0.722 32.550 31.823 0.009 0.000 1.050 70 V HN 1.087 nan 8.190 nan 0.000 0.475 71 Y N 1.585 121.838 120.300 -0.078 0.000 2.334 71 Y HA 0.789 5.339 4.550 0.000 0.000 0.325 71 Y C -0.106 175.814 175.900 0.032 0.000 1.308 71 Y CA -1.386 56.690 58.100 -0.042 0.000 1.389 71 Y CB 0.547 38.951 38.460 -0.093 0.000 1.328 71 Y HN 0.475 nan 8.280 nan 0.000 0.532 72 V N 4.461 124.508 119.914 0.222 0.000 2.483 72 V HA 0.437 4.557 4.120 0.000 0.000 0.295 72 V C 0.229 176.455 176.094 0.220 0.000 1.035 72 V CA -0.872 61.516 62.300 0.146 0.000 0.896 72 V CB 1.088 32.932 31.823 0.035 0.000 0.986 72 V HN 0.947 nan 8.190 nan 0.000 0.447 73 M N 3.666 123.394 119.600 0.214 0.000 2.719 73 M HA 0.759 5.239 4.480 0.000 0.000 0.291 73 M C -1.306 175.141 176.300 0.246 0.000 1.264 73 M CA -0.897 54.563 55.300 0.267 0.000 0.811 73 M CB 2.239 35.067 32.600 0.380 0.000 1.756 73 M HN 0.437 nan 8.290 nan 0.000 0.464 74 I N 1.038 121.759 120.570 0.251 0.000 2.428 74 I HA 0.718 4.888 4.170 0.000 0.000 0.296 74 I C -1.744 174.594 176.117 0.368 0.000 0.985 74 I CA -0.302 61.166 61.300 0.281 0.000 1.260 74 I CB 1.146 39.237 38.000 0.152 0.000 1.389 74 I HN 0.651 nan 8.210 nan 0.000 0.484 75 F N 5.354 125.412 119.950 0.179 0.000 2.719 75 F HA 0.238 4.765 4.527 0.000 0.000 0.309 75 F C -0.807 175.076 175.800 0.138 0.000 1.138 75 F CA -0.976 57.113 58.000 0.148 0.000 0.943 75 F CB 1.080 40.153 39.000 0.123 0.000 1.304 75 F HN 0.483 nan 8.300 nan 0.000 0.445 76 D N 2.692 123.069 120.400 -0.038 0.000 2.412 76 D HA 0.019 4.659 4.640 0.000 0.000 0.257 76 D C 1.050 177.520 176.300 0.283 0.000 1.217 76 D CA 0.264 54.313 54.000 0.082 0.000 0.897 76 D CB 1.116 41.869 40.800 -0.079 0.000 1.132 76 D HN 0.664 nan 8.370 nan 0.000 0.493 77 c N 4.094 122.814 118.600 0.200 0.000 2.411 77 c HA -0.142 4.428 4.570 0.000 0.000 0.279 77 c C 2.245 176.422 174.090 0.144 0.000 1.288 77 c CA 0.189 56.624 56.329 0.177 0.000 1.764 77 c CB -0.917 41.672 42.510 0.133 0.000 1.974 77 c HN 0.683 nan 8.230 nan 0.000 0.498 78 N N 0.600 119.372 118.700 0.120 0.000 2.270 78 N HA -0.085 4.655 4.740 0.000 0.000 0.181 78 N C 1.863 177.439 175.510 0.110 0.000 1.016 78 N CA 2.053 55.158 53.050 0.092 0.000 0.870 78 N CB -0.533 37.992 38.487 0.064 0.000 0.979 78 N HN 0.765 nan 8.380 nan 0.000 0.431 79 T N -2.670 111.986 114.554 0.170 0.000 2.990 79 T HA 0.431 4.781 4.350 0.000 0.000 0.249 79 T C 0.893 175.728 174.700 0.226 0.000 1.039 79 T CA -0.087 62.129 62.100 0.192 0.000 1.036 79 T CB 0.059 69.053 68.868 0.209 0.000 0.994 79 T HN 0.135 nan 8.240 nan 0.000 0.489 80 A N 1.815 124.806 122.820 0.286 0.000 2.536 80 A HA 0.467 4.787 4.320 0.000 0.000 0.234 80 A C 0.485 178.059 177.584 -0.016 0.000 1.076 80 A CA -0.333 51.732 52.037 0.047 0.000 0.769 80 A CB -0.160 18.906 19.000 0.109 0.000 1.020 80 A HN 0.409 nan 8.150 nan 0.000 0.508 81 V N 3.485 123.338 119.914 -0.102 0.000 2.485 81 V HA 0.012 4.132 4.120 0.000 0.000 0.287 81 V C 1.885 177.960 176.094 -0.033 0.000 1.022 81 V CA 0.674 62.940 62.300 -0.056 0.000 1.067 81 V CB 0.288 32.081 31.823 -0.050 0.000 0.967 81 V HN 1.066 nan 8.190 nan 0.000 0.479 82 R N 4.369 124.856 120.500 -0.021 0.000 2.096 82 R HA -0.174 4.166 4.340 0.000 0.000 0.240 82 R C 1.917 178.192 176.300 -0.042 0.000 1.139 82 R CA 2.220 58.311 56.100 -0.015 0.000 0.952 82 R CB 0.026 30.317 30.300 -0.016 0.000 0.854 82 R HN 0.882 nan 8.270 nan 0.000 0.436 83 E N -0.142 120.025 120.200 -0.055 0.000 2.347 83 E HA -0.118 4.232 4.350 0.000 0.000 0.196 83 E C 1.499 178.045 176.600 -0.090 0.000 1.008 83 E CA 0.987 57.335 56.400 -0.086 0.000 0.852 83 E CB -0.033 29.603 29.700 -0.106 0.000 0.783 83 E HN 0.499 nan 8.360 nan 0.000 0.505 84 A N 1.849 124.641 122.820 -0.046 0.000 2.208 84 A HA -0.012 4.308 4.320 0.000 0.000 0.209 84 A C 2.023 179.521 177.584 -0.143 0.000 1.161 84 A CA 1.137 53.111 52.037 -0.105 0.000 0.782 84 A CB -0.357 18.566 19.000 -0.128 0.000 0.816 84 A HN 0.307 nan 8.150 nan 0.000 0.477 85 T N -3.007 111.487 114.554 -0.100 0.000 3.129 85 T HA 0.540 4.890 4.350 0.000 0.000 0.267 85 T C 0.129 174.809 174.700 -0.033 0.000 1.018 85 T CA -0.219 61.903 62.100 0.036 0.000 0.903 85 T CB -0.442 68.490 68.868 0.107 0.000 1.067 85 T HN 0.147 nan 8.240 nan 0.000 0.549 86 I N 1.370 121.725 120.570 -0.358 0.000 2.412 86 I HA 0.638 4.808 4.170 0.000 0.000 0.296 86 I C -1.164 174.546 176.117 -0.678 0.000 0.987 86 I CA -1.041 60.082 61.300 -0.295 0.000 1.180 86 I CB 1.632 39.519 38.000 -0.188 0.000 1.340 86 I HN 0.258 nan 8.210 nan 0.000 0.455 87 W N 3.799 125.056 121.300 -0.070 0.000 3.167 87 W HA 0.491 5.152 4.660 0.000 0.000 0.324 87 W C -1.200 175.253 176.519 -0.110 0.000 1.230 87 W CA -0.505 56.766 57.345 -0.124 0.000 1.184 87 W CB 1.358 30.718 29.460 -0.166 0.000 1.414 87 W HN 0.202 nan 8.180 nan 0.000 0.551 88 Q N 3.142 122.984 119.800 0.069 0.000 2.363 88 Q HA 0.396 4.736 4.340 0.000 0.000 0.265 88 Q C -0.415 175.524 176.000 -0.102 0.000 1.032 88 Q CA -0.813 54.993 55.803 0.005 0.000 0.746 88 Q CB 1.846 30.586 28.738 0.004 0.000 1.237 88 Q HN 0.260 nan 8.270 nan 0.000 0.475 89 I N 2.438 123.031 120.570 0.040 0.000 2.505 89 I HA 0.106 4.276 4.170 0.000 0.000 0.287 89 I C -0.124 176.140 176.117 0.246 0.000 1.104 89 I CA 0.045 61.382 61.300 0.063 0.000 1.387 89 I CB -0.349 37.699 38.000 0.079 0.000 1.404 89 I HN 0.476 nan 8.210 nan 0.000 0.528 90 W N 4.468 125.836 121.300 0.114 0.000 2.375 90 W HA 0.352 5.012 4.660 -0.000 0.000 0.336 90 W C 1.573 178.154 176.519 0.104 0.000 1.160 90 W CA -0.992 56.416 57.345 0.105 0.000 1.266 90 W CB 0.515 30.041 29.460 0.110 0.000 1.195 90 W HN 0.689 nan 8.180 nan 0.000 0.599 91 G N 1.828 110.814 108.800 0.310 0.000 2.550 91 G HA2 -0.344 3.616 3.960 0.000 0.000 0.222 91 G HA3 -0.344 3.616 3.960 0.000 0.000 0.222 91 G C 0.758 175.780 174.900 0.204 0.000 1.113 91 G CA 1.335 46.554 45.100 0.198 0.000 0.748 91 G HN 0.499 nan 8.290 nan 0.000 0.585 92 N N -0.600 118.249 118.700 0.249 0.000 2.321 92 N HA 0.371 5.111 4.740 0.000 0.000 0.242 92 N C 1.198 176.862 175.510 0.255 0.000 1.141 92 N CA 0.374 53.556 53.050 0.220 0.000 0.864 92 N CB 0.350 38.933 38.487 0.161 0.000 1.100 92 N HN 0.452 nan 8.380 nan 0.000 0.510 93 G N -0.730 108.236 108.800 0.278 0.000 2.313 93 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 93 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 93 G C 0.073 175.138 174.900 0.275 0.000 1.023 93 G CA 0.063 45.304 45.100 0.234 0.000 0.626 93 G HN 0.415 nan 8.290 nan 0.000 0.503 94 T N 2.043 116.782 114.554 0.308 0.000 2.834 94 T HA 0.522 4.872 4.350 0.000 0.000 0.298 94 T C 0.139 174.855 174.700 0.026 0.000 0.966 94 T CA 0.412 62.638 62.100 0.210 0.000 1.141 94 T CB 1.473 70.493 68.868 0.254 0.000 0.905 94 T HN 0.298 nan 8.240 nan 0.000 0.535 95 I N 4.472 125.065 120.570 0.037 0.000 2.336 95 I HA 0.369 4.539 4.170 0.000 0.000 0.292 95 I C -0.088 175.948 176.117 -0.134 0.000 0.991 95 I CA -0.283 60.936 61.300 -0.136 0.000 1.227 95 I CB 0.989 38.846 38.000 -0.239 0.000 1.366 95 I HN 0.450 nan 8.210 nan 0.000 0.466 96 I N 6.768 127.174 120.570 -0.273 0.000 2.465 96 I HA 0.250 4.420 4.170 0.000 0.000 0.291 96 I C -0.405 175.641 176.117 -0.117 0.000 1.014 96 I CA -0.544 60.603 61.300 -0.256 0.000 1.093 96 I CB 1.763 39.343 38.000 -0.699 0.000 1.267 96 I HN 0.589 nan 8.210 nan 0.000 0.431 97 N N 8.783 127.346 118.700 -0.228 0.000 2.415 97 N HA 0.199 4.939 4.740 0.000 0.000 0.246 97 N C -2.055 173.274 175.510 -0.301 0.000 1.078 97 N CA -1.353 51.348 53.050 -0.582 0.000 0.942 97 N CB 1.703 39.645 38.487 -0.909 0.000 1.140 97 N HN 0.269 nan 8.380 nan 0.000 0.501 98 P HA -0.132 nan 4.420 nan 0.000 0.215 98 P C 1.264 178.500 177.300 -0.106 0.000 1.153 98 P CA 0.965 63.997 63.100 -0.113 0.000 0.853 98 P CB 0.257 31.907 31.700 -0.083 0.000 0.788 99 R N 0.593 121.007 120.500 -0.143 0.000 2.073 99 R HA -0.098 4.242 4.340 0.000 0.000 0.234 99 R C 2.236 178.485 176.300 -0.085 0.000 1.134 99 R CA 2.542 58.563 56.100 -0.132 0.000 0.952 99 R CB -1.594 28.608 30.300 -0.163 0.000 0.850 99 R HN 0.257 nan 8.270 nan 0.000 0.433 100 S N -0.580 115.116 115.700 -0.007 0.000 2.446 100 S HA -0.002 4.468 4.470 0.000 0.000 0.225 100 S C 0.856 175.455 174.600 -0.002 0.000 1.016 100 S CA 0.506 58.740 58.200 0.057 0.000 0.943 100 S CB -0.242 63.013 63.200 0.090 0.000 0.786 100 S HN 0.551 nan 8.310 nan 0.000 0.508 101 N N 0.751 119.430 118.700 -0.035 0.000 2.747 101 N HA -0.119 4.621 4.740 0.000 0.000 0.249 101 N C -0.917 174.585 175.510 -0.014 0.000 1.107 101 N CA 0.814 53.854 53.050 -0.017 0.000 0.707 101 N CB -1.403 37.091 38.487 0.012 0.000 1.054 101 N HN 0.547 nan 8.380 nan 0.000 0.555 102 L N 0.098 121.303 121.223 -0.029 0.000 2.332 102 L HA 0.794 5.134 4.340 0.000 0.000 0.269 102 L C 0.727 177.603 176.870 0.009 0.000 1.016 102 L CA -0.830 54.006 54.840 -0.007 0.000 0.809 102 L CB 1.604 43.667 42.059 0.007 0.000 1.280 102 L HN 0.042 nan 8.230 nan 0.000 0.447 103 A N 1.352 124.192 122.820 0.035 0.000 2.305 103 A HA 0.539 4.859 4.320 0.000 0.000 0.322 103 A C -0.643 177.036 177.584 0.159 0.000 1.187 103 A CA -0.589 51.490 52.037 0.070 0.000 0.825 103 A CB 1.003 20.022 19.000 0.031 0.000 1.164 103 A HN 0.598 nan 8.150 nan 0.000 0.498 104 L N 2.286 123.630 121.223 0.201 0.000 2.628 104 L HA 0.358 4.698 4.340 0.000 0.000 0.274 104 L C 0.402 177.438 176.870 0.277 0.000 1.209 104 L CA 1.087 55.971 54.840 0.074 0.000 0.930 104 L CB -0.386 41.447 42.059 -0.376 0.000 1.183 104 L HN 0.866 nan 8.230 nan 0.000 0.492 105 A N 4.619 127.579 122.820 0.233 0.000 2.423 105 A HA 0.909 5.229 4.320 0.000 0.000 0.304 105 A C -0.673 177.093 177.584 0.303 0.000 1.104 105 A CA -0.234 51.976 52.037 0.288 0.000 0.757 105 A CB 1.526 20.609 19.000 0.137 0.000 1.313 105 A HN 1.156 nan 8.150 nan 0.000 0.423 106 A N 1.081 124.043 122.820 0.236 0.000 2.508 106 A HA 0.527 4.847 4.320 0.000 0.000 0.336 106 A C 0.923 178.537 177.584 0.051 0.000 1.360 106 A CA 0.214 52.344 52.037 0.154 0.000 0.841 106 A CB -0.392 18.677 19.000 0.115 0.000 1.136 106 A HN 1.646 nan 8.150 nan 0.000 0.489 107 S N 0.570 116.302 115.700 0.053 0.000 2.515 107 S HA 0.072 4.542 4.470 0.000 0.000 0.231 107 S C 0.846 175.451 174.600 0.009 0.000 0.987 107 S CA 0.854 59.067 58.200 0.022 0.000 0.936 107 S CB -0.074 63.141 63.200 0.025 0.000 0.766 107 S HN 0.491 nan 8.310 nan 0.000 0.528 108 S N -0.476 115.235 115.700 0.018 0.000 2.634 108 S HA 0.697 5.167 4.470 0.000 0.000 0.296 108 S C 0.465 175.067 174.600 0.004 0.000 1.104 108 S CA -0.509 57.694 58.200 0.006 0.000 0.920 108 S CB 1.768 64.975 63.200 0.011 0.000 1.111 108 S HN 0.381 nan 8.310 nan 0.000 0.493 109 G N 0.792 109.585 108.800 -0.012 0.000 3.707 109 G HA2 0.429 4.389 3.960 0.000 0.000 0.286 109 G HA3 0.429 4.389 3.960 0.000 0.000 0.286 109 G C -0.095 174.797 174.900 -0.013 0.000 1.112 109 G CA -0.254 44.834 45.100 -0.019 0.000 0.861 109 G HN 0.534 nan 8.290 nan 0.000 0.534 110 I N -3.753 116.818 120.570 0.001 0.000 2.530 110 I HA 0.554 4.724 4.170 0.000 0.000 0.297 110 I C 0.176 176.295 176.117 0.002 0.000 1.011 110 I CA -1.808 59.485 61.300 -0.012 0.000 1.107 110 I CB 1.546 39.538 38.000 -0.013 0.000 1.285 110 I HN -0.167 nan 8.210 nan 0.000 0.436 111 K N 3.956 124.315 120.400 -0.068 0.000 2.513 111 K HA 0.117 4.437 4.320 0.000 0.000 0.275 111 K C 1.134 177.803 176.600 0.115 0.000 1.025 111 K CA 1.692 57.898 56.287 -0.135 0.000 1.125 111 K CB -0.403 31.840 32.500 -0.429 0.000 0.843 111 K HN 1.209 nan 8.250 nan 0.000 0.486 112 G N 2.506 111.538 108.800 0.387 0.000 2.232 112 G HA2 -0.248 3.712 3.960 0.000 0.000 0.226 112 G HA3 -0.248 3.712 3.960 0.000 0.000 0.226 112 G C 0.201 175.223 174.900 0.202 0.000 0.996 112 G CA 0.138 45.489 45.100 0.418 0.000 0.626 112 G HN 0.700 nan 8.290 nan 0.000 0.509 113 T N 2.395 117.041 114.554 0.154 0.000 2.923 113 T HA 0.378 4.729 4.350 0.000 0.000 0.304 113 T C 0.671 175.432 174.700 0.101 0.000 1.044 113 T CA 1.340 63.502 62.100 0.103 0.000 1.141 113 T CB 0.885 69.809 68.868 0.094 0.000 1.023 113 T HN 0.306 nan 8.240 nan 0.000 0.533 114 T N 4.105 118.696 114.554 0.061 0.000 2.909 114 T HA 0.396 4.746 4.350 0.000 0.000 0.286 114 T C 0.065 174.810 174.700 0.074 0.000 1.002 114 T CA -0.801 61.327 62.100 0.047 0.000 1.074 114 T CB 0.458 69.324 68.868 -0.004 0.000 0.984 114 T HN 0.156 nan 8.240 nan 0.000 0.495 115 L N 3.966 125.232 121.223 0.072 0.000 2.371 115 L HA 0.501 4.841 4.340 0.000 0.000 0.272 115 L C 1.020 177.940 176.870 0.084 0.000 1.124 115 L CA 0.166 55.050 54.840 0.074 0.000 0.816 115 L CB 0.688 42.737 42.059 -0.017 0.000 1.129 115 L HN 0.889 nan 8.230 nan 0.000 0.448 116 T N -0.891 113.718 114.554 0.092 0.000 2.864 116 T HA 0.696 5.046 4.350 0.000 0.000 0.299 116 T C -0.382 174.375 174.700 0.095 0.000 1.166 116 T CA -0.926 61.231 62.100 0.095 0.000 1.007 116 T CB 1.479 70.399 68.868 0.087 0.000 1.219 116 T HN 0.371 nan 8.240 nan 0.000 0.506 117 V N 0.342 120.310 119.914 0.090 0.000 2.530 117 V HA 0.666 4.787 4.120 0.000 0.000 0.282 117 V C -0.486 175.641 176.094 0.055 0.000 1.048 117 V CA -0.549 61.807 62.300 0.093 0.000 0.997 117 V CB 0.570 32.436 31.823 0.072 0.000 0.987 117 V HN 0.921 nan 8.190 nan 0.000 0.477 118 Q N 2.209 122.038 119.800 0.049 0.000 2.484 118 Q HA 0.459 4.799 4.340 0.000 0.000 0.285 118 Q C 0.015 176.013 176.000 -0.003 0.000 1.097 118 Q CA -0.483 55.331 55.803 0.019 0.000 0.802 118 Q CB 1.982 30.728 28.738 0.014 0.000 1.444 118 Q HN 1.026 nan 8.270 nan 0.000 0.429 119 T N -1.134 113.409 114.554 -0.019 0.000 2.926 119 T HA 0.248 4.598 4.350 0.000 0.000 0.307 119 T C 0.348 174.998 174.700 -0.083 0.000 1.059 119 T CA -0.558 61.521 62.100 -0.036 0.000 1.122 119 T CB 0.152 69.002 68.868 -0.031 0.000 0.972 119 T HN 0.352 nan 8.240 nan 0.000 0.545 120 L N 3.873 125.029 121.223 -0.112 0.000 2.578 120 L HA 0.165 4.505 4.340 0.000 0.000 0.279 120 L C 1.031 177.643 176.870 -0.429 0.000 1.227 120 L CA 1.025 55.718 54.840 -0.246 0.000 0.900 120 L CB 0.446 42.376 42.059 -0.215 0.000 1.144 120 L HN 1.012 nan 8.230 nan 0.000 0.496 121 D N 0.419 120.496 120.400 -0.538 0.000 2.497 121 D HA 0.017 4.657 4.640 0.000 0.000 0.256 121 D C 0.066 176.088 176.300 -0.463 0.000 1.273 121 D CA -0.196 53.508 54.000 -0.494 0.000 0.812 121 D CB -0.058 40.624 40.800 -0.198 0.000 1.190 121 D HN 0.388 nan 8.370 nan 0.000 0.524 122 Y N 0.202 120.497 120.300 -0.009 0.000 4.786 122 Y HA -0.249 4.301 4.550 -0.000 0.000 0.243 122 Y C 0.601 176.452 175.900 -0.081 0.000 1.027 122 Y CA 0.308 58.386 58.100 -0.037 0.000 2.052 122 Y CB -3.009 35.417 38.460 -0.057 0.000 1.578 122 Y HN 0.299 nan 8.280 nan 0.000 0.655 123 T N -2.254 112.281 114.554 -0.033 0.000 2.874 123 T HA 0.528 4.878 4.350 0.000 0.000 0.281 123 T C 1.457 176.098 174.700 -0.098 0.000 0.994 123 T CA -0.415 61.647 62.100 -0.064 0.000 1.015 123 T CB 1.245 70.068 68.868 -0.075 0.000 1.028 123 T HN 0.195 nan 8.240 nan 0.000 0.523 124 L N 0.952 122.106 121.223 -0.115 0.000 2.051 124 L HA -0.091 4.249 4.340 0.000 0.000 0.214 124 L C 2.931 179.644 176.870 -0.261 0.000 1.076 124 L CA 1.882 56.627 54.840 -0.158 0.000 0.758 124 L CB -1.196 40.785 42.059 -0.131 0.000 0.890 124 L HN 1.024 nan 8.230 nan 0.000 0.433 125 G N -1.025 107.649 108.800 -0.210 0.000 2.509 125 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 125 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 125 G C 1.303 176.029 174.900 -0.291 0.000 1.124 125 G CA 0.167 45.122 45.100 -0.241 0.000 0.776 125 G HN 0.501 nan 8.290 nan 0.000 0.547 126 Q N -0.093 119.569 119.800 -0.229 0.000 2.198 126 Q HA 0.238 4.578 4.340 0.000 0.000 0.209 126 Q C 0.818 176.681 176.000 -0.227 0.000 0.848 126 Q CA -0.273 55.458 55.803 -0.120 0.000 0.974 126 Q CB 1.329 30.062 28.738 -0.008 0.000 1.115 126 Q HN 0.275 nan 8.270 nan 0.000 0.494 127 G N 0.533 109.044 108.800 -0.482 0.000 2.343 127 G HA2 0.436 4.396 3.960 0.000 0.000 0.319 127 G HA3 0.436 4.396 3.960 0.000 0.000 0.319 127 G C -1.447 173.030 174.900 -0.706 0.000 1.126 127 G CA -0.317 44.558 45.100 -0.374 0.000 0.889 127 G HN 0.083 nan 8.290 nan 0.000 0.457 128 W N 0.924 122.246 121.300 0.037 0.000 3.032 128 W HA 0.700 5.360 4.660 -0.000 0.000 0.341 128 W C -0.750 175.797 176.519 0.047 0.000 1.202 128 W CA -1.037 56.322 57.345 0.023 0.000 1.132 128 W CB 2.101 31.538 29.460 -0.038 0.000 1.465 128 W HN 0.339 nan 8.180 nan 0.000 0.576 129 L N 2.477 123.879 121.223 0.299 0.000 2.541 129 L HA 0.728 5.068 4.340 0.000 0.000 0.266 129 L C -1.143 175.825 176.870 0.163 0.000 0.966 129 L CA -0.497 54.460 54.840 0.194 0.000 0.871 129 L CB 0.928 43.078 42.059 0.151 0.000 1.232 129 L HN 0.661 nan 8.230 nan 0.000 0.408 130 A N 3.533 126.434 122.820 0.134 0.000 2.289 130 A HA 0.867 5.187 4.320 0.000 0.000 0.298 130 A C 0.320 177.965 177.584 0.101 0.000 1.208 130 A CA 0.430 52.532 52.037 0.108 0.000 0.845 130 A CB 0.831 19.880 19.000 0.082 0.000 1.125 130 A HN 1.310 nan 8.150 nan 0.000 0.517 131 G N 1.328 110.188 108.800 0.100 0.000 2.352 131 G HA2 0.188 4.148 3.960 0.000 0.000 0.303 131 G HA3 0.188 4.148 3.960 0.000 0.000 0.303 131 G C -0.285 174.661 174.900 0.078 0.000 1.593 131 G CA -0.705 44.444 45.100 0.082 0.000 0.963 131 G HN 0.443 nan 8.290 nan 0.000 0.685 132 N N -0.148 118.590 118.700 0.063 0.000 2.467 132 N HA 0.045 4.785 4.740 0.000 0.000 0.184 132 N C 0.333 175.870 175.510 0.045 0.000 1.106 132 N CA 0.213 53.297 53.050 0.056 0.000 0.892 132 N CB 0.357 38.870 38.487 0.044 0.000 0.969 132 N HN 0.524 nan 8.380 nan 0.000 0.454 133 D N 0.062 120.486 120.400 0.040 0.000 2.455 133 D HA -0.011 4.629 4.640 0.000 0.000 0.234 133 D C 1.190 177.500 176.300 0.016 0.000 1.224 133 D CA 0.171 54.186 54.000 0.024 0.000 0.999 133 D CB 0.477 41.287 40.800 0.017 0.000 1.072 133 D HN 0.041 nan 8.370 nan 0.000 0.514 134 T N 1.741 116.304 114.554 0.015 0.000 2.746 134 T HA -0.058 4.292 4.350 0.000 0.000 0.267 134 T C 0.918 175.597 174.700 -0.034 0.000 1.039 134 T CA 1.081 63.188 62.100 0.012 0.000 1.142 134 T CB 0.052 68.933 68.868 0.022 0.000 0.866 134 T HN 0.424 nan 8.240 nan 0.000 0.444 135 A N 2.005 124.794 122.820 -0.052 0.000 2.346 135 A HA 0.562 4.882 4.320 0.000 0.000 0.252 135 A C -2.145 175.339 177.584 -0.167 0.000 1.089 135 A CA -1.251 50.721 52.037 -0.107 0.000 0.797 135 A CB -0.167 18.790 19.000 -0.072 0.000 1.047 135 A HN 0.413 nan 8.150 nan 0.000 0.494 136 P HA 0.278 nan 4.420 nan 0.000 0.274 136 P C -0.847 176.381 177.300 -0.120 0.000 1.256 136 P CA -0.432 62.489 63.100 -0.298 0.000 0.795 136 P CB 0.398 31.770 31.700 -0.547 0.000 1.038 137 R N 1.620 122.085 120.500 -0.057 0.000 2.202 137 R HA 0.248 4.588 4.340 0.000 0.000 0.334 137 R C 0.048 176.357 176.300 0.014 0.000 1.036 137 R CA -0.310 55.778 56.100 -0.020 0.000 0.878 137 R CB 0.168 30.454 30.300 -0.022 0.000 1.067 137 R HN 0.482 nan 8.270 nan 0.000 0.457 138 E N 3.044 123.253 120.200 0.015 0.000 2.259 138 E HA 0.233 4.583 4.350 0.000 0.000 0.281 138 E C 0.502 177.133 176.600 0.052 0.000 1.037 138 E CA -0.319 56.106 56.400 0.041 0.000 0.854 138 E CB 1.359 31.071 29.700 0.021 0.000 1.051 138 E HN 0.411 nan 8.360 nan 0.000 0.409 139 V N -0.216 119.753 119.914 0.092 0.000 3.167 139 V HA 0.642 4.762 4.120 0.000 0.000 0.310 139 V C -0.157 176.013 176.094 0.128 0.000 1.207 139 V CA -0.949 61.407 62.300 0.093 0.000 1.059 139 V CB 2.101 33.961 31.823 0.062 0.000 1.079 139 V HN 0.478 nan 8.190 nan 0.000 0.446 140 T N 3.080 117.679 114.554 0.074 0.000 2.794 140 T HA 0.610 4.960 4.350 0.000 0.000 0.280 140 T C -0.242 174.396 174.700 -0.104 0.000 0.987 140 T CA -0.171 61.905 62.100 -0.040 0.000 0.993 140 T CB 0.908 69.630 68.868 -0.244 0.000 0.939 140 T HN 0.589 nan 8.240 nan 0.000 0.449 141 I N 4.778 125.315 120.570 -0.055 0.000 2.268 141 I HA 0.206 4.376 4.170 0.000 0.000 0.290 141 I C -0.238 175.899 176.117 0.032 0.000 1.125 141 I CA -0.654 60.634 61.300 -0.019 0.000 1.236 141 I CB -0.611 37.287 38.000 -0.170 0.000 1.469 141 I HN 0.642 nan 8.210 nan 0.000 0.512 142 Y N 3.833 124.264 120.300 0.219 0.000 2.597 142 Y HA 0.392 4.941 4.550 -0.000 0.000 0.336 142 Y C 1.348 177.415 175.900 0.278 0.000 1.216 142 Y CA 0.287 58.510 58.100 0.205 0.000 1.463 142 Y CB 0.525 39.056 38.460 0.118 0.000 1.303 142 Y HN 0.587 nan 8.280 nan 0.000 0.576 143 G N 1.164 110.136 108.800 0.287 0.000 2.766 143 G HA2 0.411 4.371 3.960 0.000 0.000 0.288 143 G HA3 0.411 4.371 3.960 0.000 0.000 0.288 143 G C -1.529 173.296 174.900 -0.126 0.000 1.408 143 G CA -1.196 43.854 45.100 -0.083 0.000 0.852 143 G HN 0.510 nan 8.290 nan 0.000 0.487 144 F N 1.076 120.726 119.950 -0.500 0.000 2.140 144 F HA -0.236 4.291 4.527 0.000 0.000 0.449 144 F C 1.305 177.025 175.800 -0.133 0.000 0.840 144 F CA 1.592 59.410 58.000 -0.303 0.000 1.063 144 F CB -0.517 38.290 39.000 -0.322 0.000 0.824 144 F HN 0.796 nan 8.300 nan 0.000 0.523 145 N N 2.729 121.074 118.700 -0.591 0.000 2.776 145 N HA -0.292 4.448 4.740 0.000 0.000 0.250 145 N C -0.063 175.309 175.510 -0.230 0.000 1.112 145 N CA 0.675 53.398 53.050 -0.544 0.000 0.733 145 N CB -1.278 36.713 38.487 -0.827 0.000 1.097 145 N HN 0.877 nan 8.380 nan 0.000 0.558 146 D N -0.413 119.921 120.400 -0.109 0.000 2.737 146 D HA -0.180 4.460 4.640 0.000 0.000 0.233 146 D C -0.283 176.055 176.300 0.064 0.000 1.155 146 D CA 1.063 55.074 54.000 0.018 0.000 0.667 146 D CB -0.413 40.387 40.800 -0.000 0.000 1.060 146 D HN 0.439 nan 8.370 nan 0.000 0.427 147 L N -0.961 120.283 121.223 0.036 0.000 2.469 147 L HA 0.556 4.896 4.340 0.000 0.000 0.253 147 L C 0.455 177.423 176.870 0.163 0.000 1.143 147 L CA -0.785 54.106 54.840 0.085 0.000 0.804 147 L CB 1.217 43.318 42.059 0.070 0.000 1.214 147 L HN 0.112 nan 8.230 nan 0.000 0.476 148 c N 0.740 119.438 118.600 0.164 0.000 2.634 148 c HA 0.486 5.056 4.570 0.000 0.000 0.313 148 c C 0.160 174.392 174.090 0.236 0.000 1.198 148 c CA -0.913 55.510 56.329 0.155 0.000 1.605 148 c CB 1.701 44.250 42.510 0.065 0.000 2.196 148 c HN 0.655 nan 8.230 nan 0.000 0.486 149 M N 2.853 122.593 119.600 0.232 0.000 2.184 149 M HA 0.238 4.718 4.480 0.000 0.000 0.351 149 M C 0.019 176.604 176.300 0.476 0.000 1.395 149 M CA 0.868 56.294 55.300 0.209 0.000 1.117 149 M CB 0.341 32.806 32.600 -0.226 0.000 1.708 149 M HN 0.710 nan 8.290 nan 0.000 0.468 150 E N 2.348 122.817 120.200 0.449 0.000 2.317 150 E HA 0.457 4.807 4.350 0.000 0.000 0.270 150 E C -1.282 175.563 176.600 0.408 0.000 0.885 150 E CA -0.677 55.970 56.400 0.412 0.000 0.760 150 E CB 1.717 31.577 29.700 0.267 0.000 1.227 150 E HN 0.639 nan 8.360 nan 0.000 0.434 151 S N 2.978 118.799 115.700 0.202 0.000 2.594 151 S HA 0.420 4.890 4.470 0.000 0.000 0.322 151 S C -0.642 174.007 174.600 0.083 0.000 1.085 151 S CA -0.927 57.347 58.200 0.124 0.000 1.116 151 S CB 0.611 63.717 63.200 -0.157 0.000 0.979 151 S HN 0.514 nan 8.310 nan 0.000 0.465 152 N N 2.146 120.950 118.700 0.172 0.000 2.417 152 N HA 0.609 5.349 4.740 0.000 0.000 0.274 152 N C 0.959 176.532 175.510 0.105 0.000 0.987 152 N CA 0.875 54.008 53.050 0.139 0.000 0.912 152 N CB 1.041 39.648 38.487 0.199 0.000 1.177 152 N HN 0.959 nan 8.380 nan 0.000 0.490 153 G N 2.845 111.676 108.800 0.052 0.000 2.601 153 G HA2 -0.314 3.646 3.960 0.000 0.000 0.306 153 G HA3 -0.314 3.646 3.960 0.000 0.000 0.306 153 G C 0.724 175.638 174.900 0.023 0.000 1.172 153 G CA 0.304 45.426 45.100 0.038 0.000 0.966 153 G HN 0.838 nan 8.290 nan 0.000 0.542 154 G N -0.190 108.623 108.800 0.021 0.000 3.079 154 G HA2 0.502 4.462 3.960 0.000 0.000 0.233 154 G HA3 0.502 4.462 3.960 0.000 0.000 0.233 154 G C 0.621 175.495 174.900 -0.043 0.000 1.062 154 G CA 1.428 46.525 45.100 -0.004 0.000 0.809 154 G HN 1.061 nan 8.290 nan 0.000 0.535 155 S N -0.418 115.251 115.700 -0.051 0.000 2.610 155 S HA 0.579 5.049 4.470 0.000 0.000 0.273 155 S C -0.574 173.847 174.600 -0.299 0.000 1.274 155 S CA -0.388 57.670 58.200 -0.238 0.000 1.023 155 S CB 2.418 65.502 63.200 -0.194 0.000 0.962 155 S HN 0.157 nan 8.310 nan 0.000 0.523 156 V N 2.141 121.718 119.914 -0.561 0.000 2.876 156 V HA 0.812 4.932 4.120 0.000 0.000 0.312 156 V C -2.026 173.693 176.094 -0.625 0.000 1.085 156 V CA -0.623 61.459 62.300 -0.364 0.000 0.945 156 V CB 1.515 33.249 31.823 -0.148 0.000 1.017 156 V HN 0.999 nan 8.190 nan 0.000 0.428 157 W N 2.998 124.359 121.300 0.102 0.000 3.039 157 W HA 0.771 5.431 4.660 -0.000 0.000 0.354 157 W C -0.807 175.788 176.519 0.127 0.000 1.206 157 W CA -0.910 56.493 57.345 0.098 0.000 1.134 157 W CB 1.927 31.440 29.460 0.089 0.000 1.493 157 W HN 0.535 nan 8.180 nan 0.000 0.591 158 V N -0.545 119.628 119.914 0.432 0.000 2.444 158 V HA 0.678 4.798 4.120 0.000 0.000 0.294 158 V C -0.662 175.583 176.094 0.252 0.000 1.022 158 V CA -0.883 61.617 62.300 0.333 0.000 0.850 158 V CB 1.126 33.164 31.823 0.358 0.000 0.992 158 V HN 0.670 nan 8.190 nan 0.000 0.426 159 E N 1.660 121.975 120.200 0.193 0.000 2.440 159 E HA 0.561 4.911 4.350 0.000 0.000 0.263 159 E C -0.541 176.110 176.600 0.084 0.000 0.938 159 E CA -0.998 55.469 56.400 0.113 0.000 0.831 159 E CB 1.802 31.555 29.700 0.087 0.000 1.456 159 E HN 0.841 nan 8.360 nan 0.000 0.427 160 T N -0.694 113.889 114.554 0.048 0.000 2.902 160 T HA 0.110 4.460 4.350 0.000 0.000 0.301 160 T C 0.469 175.204 174.700 0.058 0.000 1.012 160 T CA -0.599 61.526 62.100 0.042 0.000 1.151 160 T CB -0.376 68.504 68.868 0.020 0.000 0.946 160 T HN 0.370 nan 8.240 nan 0.000 0.542 161 c N 3.587 122.232 118.600 0.075 0.000 2.662 161 c HA 0.570 5.140 4.570 0.000 0.000 0.420 161 c C 0.811 174.940 174.090 0.066 0.000 1.314 161 c CA -0.544 55.834 56.329 0.083 0.000 1.963 161 c CB -0.960 41.638 42.510 0.148 0.000 2.686 161 c HN 0.829 nan 8.230 nan 0.000 0.609 162 V N 2.326 122.273 119.914 0.054 0.000 3.232 162 V HA 0.342 4.462 4.120 0.000 0.000 0.303 162 V C 0.141 176.258 176.094 0.038 0.000 1.311 162 V CA -0.518 61.807 62.300 0.042 0.000 1.061 162 V CB 2.270 34.109 31.823 0.027 0.000 1.085 162 V HN 0.821 nan 8.190 nan 0.000 0.447 163 S N 0.961 116.680 115.700 0.032 0.000 2.679 163 S HA 0.178 4.648 4.470 0.000 0.000 0.233 163 S C 0.081 174.688 174.600 0.012 0.000 0.951 163 S CA -0.093 58.125 58.200 0.029 0.000 0.973 163 S CB -0.459 62.761 63.200 0.033 0.000 0.778 163 S HN 0.761 nan 8.310 nan 0.000 0.477 164 Q N 0.812 120.613 119.800 0.001 0.000 2.263 164 Q HA 0.337 4.677 4.340 0.000 0.000 0.266 164 Q C 0.494 176.473 176.000 -0.036 0.000 1.002 164 Q CA -0.663 55.132 55.803 -0.014 0.000 0.790 164 Q CB 0.880 29.611 28.738 -0.011 0.000 1.272 164 Q HN -0.083 nan 8.270 nan 0.000 0.435 165 Q N 2.589 122.357 119.800 -0.054 0.000 2.460 165 Q HA -0.425 3.915 4.340 0.000 0.000 0.222 165 Q C 0.605 176.518 176.000 -0.146 0.000 2.195 165 Q CA 2.916 58.663 55.803 -0.093 0.000 0.927 165 Q CB -1.710 26.984 28.738 -0.074 0.000 0.821 165 Q HN 1.035 nan 8.270 nan 0.000 0.528 166 N N 0.336 118.966 118.700 -0.116 0.000 2.571 166 N HA -0.072 4.668 4.740 0.000 0.000 0.189 166 N C 0.183 175.590 175.510 -0.172 0.000 1.154 166 N CA 0.650 53.598 53.050 -0.169 0.000 0.907 166 N CB 0.025 38.461 38.487 -0.085 0.000 0.977 166 N HN 0.170 nan 8.380 nan 0.000 0.449 167 D N 0.150 120.484 120.400 -0.110 0.000 2.339 167 D HA 0.158 4.799 4.640 0.000 0.000 0.217 167 D C -0.028 176.250 176.300 -0.038 0.000 1.050 167 D CA 0.120 54.117 54.000 -0.006 0.000 0.856 167 D CB 0.405 41.213 40.800 0.014 0.000 0.922 167 D HN 0.173 nan 8.370 nan 0.000 0.518 168 R N -0.288 120.025 120.500 -0.311 0.000 2.664 168 R HA 0.511 4.851 4.340 0.000 0.000 0.286 168 R C -1.154 174.766 176.300 -0.633 0.000 0.967 168 R CA -0.611 55.340 56.100 -0.248 0.000 0.933 168 R CB 1.610 31.820 30.300 -0.150 0.000 1.146 168 R HN -0.045 nan 8.270 nan 0.000 0.468 169 W N -0.137 121.156 121.300 -0.011 0.000 3.022 169 W HA 0.516 5.176 4.660 0.000 0.000 0.335 169 W C -0.744 175.798 176.519 0.037 0.000 1.133 169 W CA -0.571 56.778 57.345 0.007 0.000 1.219 169 W CB 1.872 31.326 29.460 -0.010 0.000 1.409 169 W HN 0.589 nan 8.180 nan 0.000 0.507 170 A N 3.744 126.746 122.820 0.303 0.000 2.253 170 A HA 0.706 5.026 4.320 0.000 0.000 0.316 170 A C -0.938 176.857 177.584 0.350 0.000 1.327 170 A CA -0.609 51.589 52.037 0.268 0.000 0.917 170 A CB 0.165 19.356 19.000 0.319 0.000 1.162 170 A HN 0.699 nan 8.150 nan 0.000 0.535 171 L N 3.711 125.070 121.223 0.226 0.000 2.295 171 L HA 0.243 4.583 4.340 0.000 0.000 0.288 171 L C -0.704 176.287 176.870 0.202 0.000 1.079 171 L CA -0.383 54.597 54.840 0.234 0.000 0.830 171 L CB -0.125 42.005 42.059 0.118 0.000 1.200 171 L HN 0.645 nan 8.230 nan 0.000 0.438 172 Y N 1.117 121.481 120.300 0.107 0.000 2.301 172 Y HA 0.146 4.696 4.550 0.000 0.000 0.328 172 Y C 1.504 177.451 175.900 0.079 0.000 1.242 172 Y CA 0.295 58.441 58.100 0.078 0.000 1.323 172 Y CB 1.371 39.867 38.460 0.060 0.000 1.266 172 Y HN 0.599 nan 8.280 nan 0.000 0.527 173 G N 0.599 109.483 108.800 0.141 0.000 2.448 173 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 173 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 173 G C 0.841 175.810 174.900 0.114 0.000 1.127 173 G CA 0.908 46.079 45.100 0.118 0.000 0.766 173 G HN 0.755 nan 8.290 nan 0.000 0.552 174 D N -0.462 120.006 120.400 0.114 0.000 2.324 174 D HA 0.224 4.864 4.640 0.000 0.000 0.235 174 D C 1.605 177.924 176.300 0.032 0.000 1.095 174 D CA 0.343 54.336 54.000 -0.012 0.000 0.871 174 D CB -0.648 40.104 40.800 -0.080 0.000 0.906 174 D HN 0.433 nan 8.370 nan 0.000 0.522 175 G N -0.060 108.815 108.800 0.125 0.000 2.143 175 G HA2 -0.253 3.707 3.960 0.000 0.000 0.249 175 G HA3 -0.253 3.707 3.960 0.000 0.000 0.249 175 G C 0.224 175.247 174.900 0.204 0.000 0.981 175 G CA 0.329 45.523 45.100 0.157 0.000 0.665 175 G HN 0.783 nan 8.290 nan 0.000 0.528 176 S N -0.487 115.336 115.700 0.206 0.000 2.565 176 S HA 0.800 5.270 4.470 0.000 0.000 0.290 176 S C -0.073 174.682 174.600 0.257 0.000 1.150 176 S CA -0.927 57.401 58.200 0.213 0.000 1.058 176 S CB 2.316 65.555 63.200 0.065 0.000 1.032 176 S HN 0.538 nan 8.310 nan 0.000 0.510 177 I N 2.473 123.177 120.570 0.223 0.000 2.330 177 I HA 0.448 4.618 4.170 0.000 0.000 0.289 177 I C 0.209 176.474 176.117 0.247 0.000 1.001 177 I CA -0.582 60.832 61.300 0.190 0.000 1.193 177 I CB 1.000 38.964 38.000 -0.061 0.000 1.345 177 I HN 0.530 nan 8.210 nan 0.000 0.461 178 R N 6.905 127.609 120.500 0.341 0.000 2.740 178 R HA 0.497 4.837 4.340 0.000 0.000 0.282 178 R C -2.716 173.760 176.300 0.293 0.000 0.969 178 R CA -2.045 54.216 56.100 0.269 0.000 0.918 178 R CB 1.478 31.802 30.300 0.040 0.000 1.175 178 R HN 0.275 nan 8.270 nan 0.000 0.464 179 P HA -0.087 nan 4.420 nan 0.000 0.267 179 P C 0.089 177.220 177.300 -0.282 0.000 1.209 179 P CA 0.300 63.069 63.100 -0.553 0.000 0.763 179 P CB 0.907 32.296 31.700 -0.519 0.000 0.816 180 E N 3.196 123.205 120.200 -0.318 0.000 2.065 180 E HA -0.288 4.062 4.350 0.000 0.000 0.201 180 E C 1.368 177.896 176.600 -0.119 0.000 1.016 180 E CA 1.543 57.856 56.400 -0.144 0.000 0.818 180 E CB -0.066 29.552 29.700 -0.136 0.000 0.749 180 E HN 0.367 nan 8.360 nan 0.000 0.453 181 Q N -0.113 119.587 119.800 -0.167 0.000 2.325 181 Q HA -0.147 4.193 4.340 0.000 0.000 0.211 181 Q C 0.355 176.305 176.000 -0.084 0.000 0.988 181 Q CA 1.182 56.916 55.803 -0.115 0.000 0.887 181 Q CB -0.382 28.280 28.738 -0.127 0.000 0.915 181 Q HN 0.240 nan 8.270 nan 0.000 0.440 182 N N -0.377 118.269 118.700 -0.091 0.000 2.697 182 N HA 0.095 4.835 4.740 0.000 0.000 0.253 182 N C -0.620 174.859 175.510 -0.052 0.000 1.604 182 N CA 0.010 53.021 53.050 -0.065 0.000 0.772 182 N CB 0.569 39.012 38.487 -0.073 0.000 1.267 182 N HN -0.082 nan 8.380 nan 0.000 0.510 183 Q N -0.236 119.549 119.800 -0.026 0.000 2.344 183 Q HA 0.049 4.389 4.340 0.000 0.000 0.212 183 Q C -0.080 175.868 176.000 -0.087 0.000 0.943 183 Q CA 0.479 56.271 55.803 -0.019 0.000 0.955 183 Q CB 0.266 29.063 28.738 0.098 0.000 1.000 183 Q HN 0.446 nan 8.270 nan 0.000 0.488 184 D N -0.805 119.553 120.400 -0.071 0.000 2.389 184 D HA 0.018 4.658 4.640 0.000 0.000 0.206 184 D C 0.079 176.330 176.300 -0.082 0.000 1.055 184 D CA 0.403 54.355 54.000 -0.081 0.000 0.856 184 D CB 0.619 41.388 40.800 -0.052 0.000 0.957 184 D HN 0.115 nan 8.370 nan 0.000 0.509 185 Q N -0.477 119.283 119.800 -0.067 0.000 2.240 185 Q HA 0.531 4.871 4.340 0.000 0.000 0.260 185 Q C -0.693 175.296 176.000 -0.018 0.000 1.018 185 Q CA -0.414 55.368 55.803 -0.036 0.000 0.898 185 Q CB 2.462 31.188 28.738 -0.020 0.000 1.301 185 Q HN 0.025 nan 8.270 nan 0.000 0.469 186 c N 0.747 119.361 118.600 0.024 0.000 2.985 186 c HA 0.357 4.927 4.570 0.000 0.000 0.314 186 c C -0.688 173.461 174.090 0.100 0.000 1.215 186 c CA -0.758 55.607 56.329 0.061 0.000 1.414 186 c CB 1.515 44.046 42.510 0.035 0.000 1.842 186 c HN 0.693 nan 8.230 nan 0.000 0.477 187 L N 3.109 124.400 121.223 0.114 0.000 2.477 187 L HA 0.394 4.734 4.340 0.000 0.000 0.272 187 L C 0.422 177.418 176.870 0.210 0.000 1.157 187 L CA 1.502 56.360 54.840 0.030 0.000 0.889 187 L CB 0.476 42.383 42.059 -0.253 0.000 1.158 187 L HN 0.830 nan 8.230 nan 0.000 0.473 188 T N 1.314 115.968 114.554 0.166 0.000 2.916 188 T HA 0.388 4.738 4.350 0.000 0.000 0.298 188 T C -0.294 174.525 174.700 0.198 0.000 1.031 188 T CA -0.768 61.452 62.100 0.201 0.000 0.993 188 T CB 1.537 70.453 68.868 0.080 0.000 1.045 188 T HN 0.518 nan 8.240 nan 0.000 0.454 189 S N 1.499 117.323 115.700 0.207 0.000 2.695 189 S HA 0.470 4.940 4.470 0.000 0.000 0.275 189 S C 1.591 176.201 174.600 0.017 0.000 1.203 189 S CA -0.422 57.846 58.200 0.112 0.000 1.061 189 S CB 0.443 63.718 63.200 0.124 0.000 1.152 189 S HN 0.934 nan 8.310 nan 0.000 0.495 190 G N 3.980 112.789 108.800 0.014 0.000 2.764 190 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 190 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 190 G C 0.926 175.816 174.900 -0.016 0.000 1.259 190 G CA 0.540 45.636 45.100 -0.005 0.000 0.793 190 G HN 0.689 nan 8.290 nan 0.000 0.633 191 R N 0.834 121.328 120.500 -0.011 0.000 2.574 191 R HA 0.325 4.665 4.340 0.000 0.000 0.266 191 R C -0.877 175.408 176.300 -0.024 0.000 1.157 191 R CA 0.099 56.188 56.100 -0.017 0.000 1.187 191 R CB 0.100 30.393 30.300 -0.011 0.000 1.179 191 R HN 0.425 nan 8.270 nan 0.000 0.600 192 D N -0.560 119.821 120.400 -0.032 0.000 2.607 192 D HA 0.232 4.872 4.640 0.000 0.000 0.318 192 D C -0.181 176.097 176.300 -0.037 0.000 1.212 192 D CA -0.391 53.585 54.000 -0.041 0.000 0.861 192 D CB 1.049 41.808 40.800 -0.069 0.000 1.064 192 D HN 0.162 nan 8.370 nan 0.000 0.500 193 S N -0.594 115.092 115.700 -0.024 0.000 2.755 193 S HA 0.365 4.835 4.470 0.000 0.000 0.165 193 S C 0.731 175.309 174.600 -0.038 0.000 0.723 193 S CA 0.026 58.208 58.200 -0.030 0.000 0.867 193 S CB 0.629 63.818 63.200 -0.018 0.000 0.740 193 S HN 0.190 nan 8.310 nan 0.000 0.568 194 V N 0.690 120.595 119.914 -0.014 0.000 3.808 194 V HA 0.652 4.772 4.120 0.000 0.000 0.561 194 V C -0.580 175.557 176.094 0.071 0.000 1.783 194 V CA 0.211 62.507 62.300 -0.006 0.000 2.262 194 V CB 0.175 31.953 31.823 -0.076 0.000 1.153 194 V HN 0.583 nan 8.190 nan 0.000 0.614 195 A N -0.884 121.973 122.820 0.061 0.000 2.564 195 A HA 0.980 5.300 4.320 0.000 0.000 0.291 195 A C 0.248 177.859 177.584 0.044 0.000 1.102 195 A CA 0.321 52.400 52.037 0.069 0.000 0.660 195 A CB 1.319 20.354 19.000 0.059 0.000 1.283 195 A HN 1.387 nan 8.150 nan 0.000 0.430 196 G N -0.864 107.953 108.800 0.028 0.000 1.812 196 G HA2 0.427 4.387 3.960 0.000 0.000 0.053 196 G HA3 0.427 4.387 3.960 0.000 0.000 0.053 196 G C -0.247 174.635 174.900 -0.031 0.000 0.844 196 G CA 0.079 45.181 45.100 0.003 0.000 1.151 196 G HN 2.147 nan 8.290 nan 0.000 0.362 197 I N 1.703 122.262 120.570 -0.018 0.000 8.603 197 I HA -0.175 3.995 4.170 0.000 0.000 0.126 197 I C -0.113 175.934 176.117 -0.118 0.000 1.853 197 I CA 1.663 62.931 61.300 -0.054 0.000 2.050 197 I CB -1.644 36.297 38.000 -0.098 0.000 3.850 197 I HN 1.328 nan 8.210 nan 0.000 0.173 198 N N 5.344 123.992 118.700 -0.086 0.000 3.261 198 N HA 0.760 5.500 4.740 0.000 0.000 0.248 198 N C -1.458 174.027 175.510 -0.043 0.000 1.498 198 N CA -1.181 51.806 53.050 -0.104 0.000 0.884 198 N CB 1.710 40.140 38.487 -0.095 0.000 1.428 198 N HN 0.405 nan 8.380 nan 0.000 0.517 199 I N 0.711 121.263 120.570 -0.029 0.000 2.412 199 I HA 0.676 4.846 4.170 0.000 0.000 0.296 199 I C -0.651 175.469 176.117 0.005 0.000 0.987 199 I CA -1.096 60.212 61.300 0.014 0.000 1.180 199 I CB 1.732 39.758 38.000 0.044 0.000 1.340 199 I HN 0.344 nan 8.210 nan 0.000 0.455 200 V N 3.385 123.305 119.914 0.010 0.000 3.204 200 V HA 0.248 4.368 4.120 0.000 0.000 0.298 200 V C -0.237 175.852 176.094 -0.007 0.000 1.328 200 V CA -0.659 61.640 62.300 -0.001 0.000 1.035 200 V CB 2.604 34.427 31.823 -0.001 0.000 1.095 200 V HN 0.833 nan 8.190 nan 0.000 0.442 201 S N 1.002 116.692 115.700 -0.016 0.000 2.558 201 S HA -0.039 4.431 4.470 0.000 0.000 0.287 201 S C 1.140 175.720 174.600 -0.034 0.000 1.321 201 S CA 0.381 58.565 58.200 -0.027 0.000 1.048 201 S CB 0.317 63.501 63.200 -0.027 0.000 0.844 201 S HN 0.856 nan 8.310 nan 0.000 0.512 202 c N 3.464 122.032 118.600 -0.054 0.000 2.539 202 c HA 0.046 4.616 4.570 0.000 0.000 0.268 202 c C 2.830 176.882 174.090 -0.064 0.000 1.395 202 c CA 0.442 56.730 56.329 -0.068 0.000 1.757 202 c CB -1.983 40.458 42.510 -0.116 0.000 1.851 202 c HN 1.017 nan 8.230 nan 0.000 0.545 203 S N 2.054 117.721 115.700 -0.054 0.000 2.374 203 S HA -0.145 4.325 4.470 0.000 0.000 0.227 203 S C 2.108 176.680 174.600 -0.046 0.000 1.037 203 S CA 1.807 59.977 58.200 -0.049 0.000 1.024 203 S CB -1.182 61.995 63.200 -0.038 0.000 0.861 203 S HN 0.589 nan 8.310 nan 0.000 0.456 204 G N 1.896 110.672 108.800 -0.041 0.000 2.513 204 G HA2 0.133 4.093 3.960 0.000 0.000 0.219 204 G HA3 0.133 4.093 3.960 0.000 0.000 0.219 204 G C 1.258 176.128 174.900 -0.049 0.000 1.160 204 G CA 0.810 45.886 45.100 -0.039 0.000 0.767 204 G HN 1.734 nan 8.290 nan 0.000 0.571 205 G N -0.572 108.193 108.800 -0.058 0.000 2.246 205 G HA2 -0.073 3.887 3.960 0.000 0.000 0.273 205 G HA3 -0.073 3.887 3.960 0.000 0.000 0.273 205 G C 0.446 175.303 174.900 -0.071 0.000 1.055 205 G CA 1.018 46.075 45.100 -0.072 0.000 0.851 205 G HN 1.652 nan 8.290 nan 0.000 0.500 206 S N -0.999 114.662 115.700 -0.065 0.000 2.592 206 S HA 0.644 5.114 4.470 0.000 0.000 0.271 206 S C 1.684 176.228 174.600 -0.095 0.000 1.326 206 S CA 0.837 58.996 58.200 -0.067 0.000 1.024 206 S CB 1.828 64.995 63.200 -0.056 0.000 0.921 206 S HN 1.444 nan 8.310 nan 0.000 0.527 207 S N 2.874 118.525 115.700 -0.083 0.000 2.461 207 S HA -0.213 4.257 4.470 0.000 0.000 0.266 207 S C 1.771 176.229 174.600 -0.237 0.000 1.138 207 S CA 2.128 60.266 58.200 -0.105 0.000 1.146 207 S CB -1.468 61.700 63.200 -0.053 0.000 1.042 207 S HN 1.166 nan 8.310 nan 0.000 0.448 208 G N -0.645 108.029 108.800 -0.210 0.000 2.956 208 G HA2 0.094 4.054 3.960 0.000 0.000 0.207 208 G HA3 0.094 4.054 3.960 0.000 0.000 0.207 208 G C 1.000 175.721 174.900 -0.299 0.000 1.162 208 G CA 0.107 45.037 45.100 -0.282 0.000 0.796 208 G HN 0.673 nan 8.290 nan 0.000 0.527 209 Q N -0.970 118.668 119.800 -0.271 0.000 2.189 209 Q HA 0.199 4.539 4.340 0.000 0.000 0.223 209 Q C 0.538 176.433 176.000 -0.175 0.000 0.828 209 Q CA -0.287 55.455 55.803 -0.101 0.000 0.967 209 Q CB 1.146 29.862 28.738 -0.037 0.000 1.139 209 Q HN 0.274 nan 8.270 nan 0.000 0.497 210 R N 0.288 120.491 120.500 -0.496 0.000 2.439 210 R HA 0.374 4.714 4.340 0.000 0.000 0.310 210 R C -1.888 174.079 176.300 -0.554 0.000 0.955 210 R CA -0.258 55.646 56.100 -0.326 0.000 0.853 210 R CB 0.831 31.020 30.300 -0.186 0.000 1.171 210 R HN -0.079 nan 8.270 nan 0.000 0.449 211 W N 3.498 124.753 121.300 -0.075 0.000 2.882 211 W HA 0.534 5.194 4.660 0.000 0.000 0.345 211 W C -0.778 175.666 176.519 -0.125 0.000 1.125 211 W CA -0.847 56.407 57.345 -0.153 0.000 1.167 211 W CB 1.914 31.211 29.460 -0.273 0.000 1.431 211 W HN 0.218 nan 8.180 nan 0.000 0.543 212 V N -0.209 119.760 119.914 0.092 0.000 2.588 212 V HA 0.527 4.647 4.120 0.000 0.000 0.304 212 V C -1.032 175.020 176.094 -0.070 0.000 1.042 212 V CA -1.391 60.944 62.300 0.058 0.000 0.877 212 V CB 1.043 32.910 31.823 0.073 0.000 0.996 212 V HN 0.398 nan 8.190 nan 0.000 0.425 213 F N 3.201 123.207 119.950 0.093 0.000 2.444 213 F HA 0.488 5.015 4.527 0.000 0.000 0.360 213 F C 1.423 177.269 175.800 0.077 0.000 1.106 213 F CA 0.141 58.187 58.000 0.076 0.000 1.170 213 F CB 1.306 40.344 39.000 0.064 0.000 1.113 213 F HN 0.797 nan 8.300 nan 0.000 0.521 214 T N -0.228 114.436 114.554 0.182 0.000 2.910 214 T HA 0.107 4.457 4.350 0.000 0.000 0.293 214 T C 1.141 175.939 174.700 0.163 0.000 1.015 214 T CA -0.701 61.486 62.100 0.146 0.000 1.094 214 T CB 1.005 69.930 68.868 0.095 0.000 0.968 214 T HN 0.600 nan 8.240 nan 0.000 0.521 215 N N 1.335 120.107 118.700 0.121 0.000 2.205 215 N HA -0.164 4.576 4.740 0.000 0.000 0.186 215 N C 1.321 176.887 175.510 0.093 0.000 1.015 215 N CA 1.292 54.403 53.050 0.102 0.000 0.862 215 N CB -0.228 38.303 38.487 0.074 0.000 0.986 215 N HN 0.824 nan 8.380 nan 0.000 0.429 216 E N -1.279 118.972 120.200 0.085 0.000 2.296 216 E HA 0.233 4.583 4.350 0.000 0.000 0.196 216 E C 0.736 177.388 176.600 0.087 0.000 1.143 216 E CA 0.374 56.816 56.400 0.071 0.000 1.145 216 E CB -0.677 29.055 29.700 0.052 0.000 1.215 216 E HN 0.463 nan 8.360 nan 0.000 0.447 217 G N -0.691 108.184 108.800 0.124 0.000 2.258 217 G HA2 -0.306 3.654 3.960 0.000 0.000 0.233 217 G HA3 -0.306 3.654 3.960 0.000 0.000 0.233 217 G C 0.501 175.535 174.900 0.223 0.000 1.006 217 G CA -0.050 45.145 45.100 0.158 0.000 0.620 217 G HN 0.585 nan 8.290 nan 0.000 0.511 218 A N -0.208 122.722 122.820 0.183 0.000 2.271 218 A HA 0.812 5.132 4.320 0.000 0.000 0.288 218 A C 0.002 177.660 177.584 0.123 0.000 1.094 218 A CA -0.098 52.055 52.037 0.194 0.000 0.828 218 A CB 0.583 19.657 19.000 0.123 0.000 1.091 218 A HN 0.812 nan 8.150 nan 0.000 0.493 219 I N 1.171 121.752 120.570 0.019 0.000 2.439 219 I HA 0.292 4.462 4.170 0.000 0.000 0.283 219 I C -0.973 175.094 176.117 -0.084 0.000 1.023 219 I CA 0.043 61.157 61.300 -0.310 0.000 1.100 219 I CB 1.255 38.794 38.000 -0.769 0.000 1.238 219 I HN 0.461 nan 8.210 nan 0.000 0.445 220 L N 4.960 126.209 121.223 0.042 0.000 2.330 220 L HA 0.472 4.812 4.340 0.000 0.000 0.271 220 L C 0.053 177.095 176.870 0.286 0.000 1.013 220 L CA -0.836 54.101 54.840 0.162 0.000 0.816 220 L CB 1.500 43.590 42.059 0.052 0.000 1.287 220 L HN 0.468 nan 8.230 nan 0.000 0.435 221 N N 0.883 119.649 118.700 0.110 0.000 2.442 221 N HA 0.058 4.798 4.740 0.000 0.000 0.265 221 N C 0.693 176.008 175.510 -0.325 0.000 1.138 221 N CA -0.315 52.453 53.050 -0.470 0.000 0.956 221 N CB 0.902 38.988 38.487 -0.669 0.000 1.067 221 N HN 0.599 nan 8.380 nan 0.000 0.474 222 L N 4.206 125.227 121.223 -0.338 0.000 2.129 222 L HA -0.153 4.187 4.340 0.000 0.000 0.212 222 L C 1.905 178.543 176.870 -0.386 0.000 1.087 222 L CA 1.848 56.540 54.840 -0.246 0.000 0.757 222 L CB -0.372 41.600 42.059 -0.145 0.000 0.896 222 L HN 0.730 nan 8.230 nan 0.000 0.434 223 K N -0.670 119.486 120.400 -0.407 0.000 2.161 223 K HA -0.037 4.283 4.320 0.000 0.000 0.205 223 K C 1.728 178.127 176.600 -0.334 0.000 1.035 223 K CA 0.884 56.863 56.287 -0.513 0.000 0.970 223 K CB -0.184 32.177 32.500 -0.232 0.000 0.866 223 K HN 0.629 nan 8.250 nan 0.000 0.461 224 N N -0.757 117.798 118.700 -0.242 0.000 2.412 224 N HA -0.009 4.732 4.740 0.000 0.000 0.184 224 N C 1.020 176.446 175.510 -0.141 0.000 1.101 224 N CA 0.699 53.651 53.050 -0.164 0.000 0.881 224 N CB 0.439 38.847 38.487 -0.132 0.000 0.969 224 N HN 0.371 nan 8.380 nan 0.000 0.459 225 G N 0.899 109.602 108.800 -0.160 0.000 2.205 225 G HA2 -0.318 3.642 3.960 0.000 0.000 0.269 225 G HA3 -0.318 3.642 3.960 0.000 0.000 0.269 225 G C 0.095 174.968 174.900 -0.045 0.000 0.977 225 G CA 0.752 45.788 45.100 -0.106 0.000 0.652 225 G HN 0.273 nan 8.290 nan 0.000 0.539 226 L N 0.563 121.766 121.223 -0.035 0.000 2.464 226 L HA 0.614 4.954 4.340 0.000 0.000 0.264 226 L C 0.951 177.882 176.870 0.101 0.000 1.199 226 L CA 0.592 55.444 54.840 0.019 0.000 0.818 226 L CB 0.816 42.879 42.059 0.008 0.000 1.102 226 L HN 0.396 nan 8.230 nan 0.000 0.473 227 A N 2.626 125.526 122.820 0.134 0.000 2.325 227 A HA 0.695 5.015 4.320 0.000 0.000 0.333 227 A C -0.260 177.429 177.584 0.175 0.000 1.155 227 A CA -0.790 51.342 52.037 0.159 0.000 0.814 227 A CB 0.756 19.840 19.000 0.139 0.000 1.206 227 A HN 0.625 nan 8.150 nan 0.000 0.482 228 M N 2.107 121.774 119.600 0.112 0.000 2.239 228 M HA 0.153 4.633 4.480 0.000 0.000 0.348 228 M C -0.555 175.910 176.300 0.276 0.000 1.239 228 M CA 0.760 56.086 55.300 0.043 0.000 1.114 228 M CB 0.087 32.490 32.600 -0.330 0.000 1.641 228 M HN 0.752 nan 8.290 nan 0.000 0.453 229 D N 2.470 122.994 120.400 0.207 0.000 2.947 229 D HA 0.440 5.080 4.640 0.000 0.000 0.224 229 D C -1.833 174.504 176.300 0.061 0.000 1.230 229 D CA -0.341 53.725 54.000 0.110 0.000 0.871 229 D CB 2.555 43.379 40.800 0.040 0.000 1.671 229 D HN 0.294 nan 8.370 nan 0.000 0.507 230 V N 2.773 122.650 119.914 -0.060 0.000 2.483 230 V HA 0.514 4.634 4.120 0.000 0.000 0.295 230 V C 1.295 177.308 176.094 -0.135 0.000 1.035 230 V CA -0.197 62.083 62.300 -0.034 0.000 0.896 230 V CB 1.275 33.071 31.823 -0.044 0.000 0.986 230 V HN 0.776 nan 8.190 nan 0.000 0.447 231 A N 4.024 126.834 122.820 -0.016 0.000 1.878 231 A HA 0.213 4.533 4.320 0.000 0.000 0.213 231 A C 0.835 178.406 177.584 -0.022 0.000 1.192 231 A CA 1.367 53.386 52.037 -0.029 0.000 0.619 231 A CB -0.150 18.873 19.000 0.040 0.000 0.837 231 A HN 0.844 nan 8.150 nan 0.000 0.446 232 N N -3.941 114.801 118.700 0.069 0.000 3.717 232 N HA 0.256 4.996 4.740 0.000 0.000 0.239 232 N C -2.940 172.700 175.510 0.218 0.000 1.388 232 N CA -0.640 52.498 53.050 0.146 0.000 0.828 232 N CB 0.525 39.066 38.487 0.089 0.000 1.468 232 N HN -0.272 nan 8.380 nan 0.000 0.445 233 P HA 0.114 nan 4.420 nan 0.000 0.249 233 P C 0.271 177.614 177.300 0.073 0.000 1.227 233 P CA 0.909 64.077 63.100 0.113 0.000 0.753 233 P CB -0.252 31.486 31.700 0.063 0.000 0.966 234 G N -2.386 106.462 108.800 0.080 0.000 2.707 234 G HA2 0.080 4.040 3.960 0.000 0.000 0.198 234 G HA3 0.080 4.040 3.960 0.000 0.000 0.198 234 G C 0.860 175.790 174.900 0.049 0.000 1.065 234 G CA 0.171 45.303 45.100 0.052 0.000 0.763 234 G HN 0.112 nan 8.290 nan 0.000 0.625 235 L N -0.809 120.457 121.223 0.071 0.000 3.031 235 L HA 0.484 4.824 4.340 0.000 0.000 0.167 235 L C 1.473 178.423 176.870 0.132 0.000 1.203 235 L CA 1.828 56.719 54.840 0.084 0.000 0.857 235 L CB -0.011 42.101 42.059 0.089 0.000 1.368 235 L HN 0.469 nan 8.230 nan 0.000 0.534 236 G N 0.648 109.568 108.800 0.200 0.000 2.165 236 G HA2 -0.112 3.848 3.960 0.000 0.000 0.144 236 G HA3 -0.112 3.848 3.960 0.000 0.000 0.144 236 G C -0.180 174.973 174.900 0.421 0.000 1.049 236 G CA -0.031 45.224 45.100 0.257 0.000 0.741 236 G HN 0.395 nan 8.290 nan 0.000 0.493 237 Q N -0.020 119.988 119.800 0.346 0.000 2.162 237 Q HA 0.787 5.127 4.340 0.000 0.000 0.197 237 Q C 0.619 176.675 176.000 0.093 0.000 1.013 237 Q CA -0.796 55.117 55.803 0.184 0.000 1.040 237 Q CB 1.239 29.967 28.738 -0.017 0.000 1.114 237 Q HN 0.329 nan 8.270 nan 0.000 0.547 238 I N 1.737 122.296 120.570 -0.017 0.000 2.354 238 I HA 0.453 4.623 4.170 0.000 0.000 0.292 238 I C -0.146 175.957 176.117 -0.024 0.000 0.989 238 I CA -0.710 60.587 61.300 -0.005 0.000 1.188 238 I CB 0.204 38.156 38.000 -0.080 0.000 1.342 238 I HN 0.677 nan 8.210 nan 0.000 0.457 239 I N 3.319 123.904 120.570 0.026 0.000 2.957 239 I HA 0.599 4.769 4.170 0.000 0.000 0.310 239 I C -0.861 175.317 176.117 0.102 0.000 1.063 239 I CA -1.005 60.329 61.300 0.056 0.000 1.033 239 I CB 2.640 40.690 38.000 0.083 0.000 1.230 239 I HN 0.212 nan 8.210 nan 0.000 0.447 240 I N 3.155 123.804 120.570 0.130 0.000 2.353 240 I HA 0.452 4.622 4.170 0.000 0.000 0.293 240 I C -1.137 175.099 176.117 0.198 0.000 0.992 240 I CA -0.207 61.190 61.300 0.162 0.000 1.268 240 I CB 0.981 39.065 38.000 0.139 0.000 1.387 240 I HN 0.647 nan 8.210 nan 0.000 0.478 241 Y N 7.941 128.265 120.300 0.039 0.000 2.521 241 Y HA 0.380 4.930 4.550 0.000 0.000 0.332 241 Y C -2.461 173.447 175.900 0.014 0.000 1.121 241 Y CA -1.582 56.529 58.100 0.017 0.000 1.037 241 Y CB 2.438 40.902 38.460 0.007 0.000 1.330 241 Y HN 0.405 nan 8.280 nan 0.000 0.452 242 P HA 0.066 nan 4.420 nan 0.000 0.265 242 P C -0.807 176.565 177.300 0.120 0.000 1.193 242 P CA 0.239 63.299 63.100 -0.066 0.000 0.765 242 P CB 0.647 32.218 31.700 -0.214 0.000 0.823 243 A N 3.123 125.986 122.820 0.072 0.000 2.507 243 A HA 0.041 4.361 4.320 0.000 0.000 0.281 243 A C 1.654 179.285 177.584 0.080 0.000 1.154 243 A CA 0.544 52.629 52.037 0.080 0.000 0.828 243 A CB -0.985 18.042 19.000 0.045 0.000 1.069 243 A HN 0.619 nan 8.150 nan 0.000 0.522 244 T N 1.815 116.426 114.554 0.095 0.000 3.035 244 T HA 0.320 4.670 4.350 0.000 0.000 0.259 244 T C 1.607 176.322 174.700 0.026 0.000 1.078 244 T CA 1.778 63.917 62.100 0.067 0.000 1.132 244 T CB -0.404 68.494 68.868 0.050 0.000 0.900 244 T HN 2.083 nan 8.240 nan 0.000 0.480 245 G N 1.453 110.265 108.800 0.020 0.000 2.199 245 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 245 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 245 G C 0.214 175.106 174.900 -0.013 0.000 0.982 245 G CA 0.396 45.501 45.100 0.010 0.000 0.632 245 G HN 0.573 nan 8.290 nan 0.000 0.529 246 K N 0.422 120.800 120.400 -0.037 0.000 2.102 246 K HA 0.361 4.681 4.320 0.000 0.000 0.244 246 K C -1.458 175.084 176.600 -0.097 0.000 1.021 246 K CA -1.286 54.962 56.287 -0.064 0.000 0.913 246 K CB 0.833 33.278 32.500 -0.092 0.000 1.062 246 K HN -0.075 nan 8.250 nan 0.000 0.485 247 P HA -0.167 nan 4.420 nan 0.000 0.215 247 P C 0.815 178.036 177.300 -0.132 0.000 1.157 247 P CA 1.351 64.430 63.100 -0.035 0.000 0.863 247 P CB -0.033 31.726 31.700 0.098 0.000 0.787 248 N N 0.088 118.550 118.700 -0.397 0.000 2.503 248 N HA -0.218 4.522 4.740 0.000 0.000 0.189 248 N C 1.141 176.352 175.510 -0.499 0.000 1.048 248 N CA 1.379 53.957 53.050 -0.786 0.000 0.905 248 N CB -1.100 36.736 38.487 -1.086 0.000 0.951 248 N HN 0.334 nan 8.380 nan 0.000 0.446 249 Q N -1.030 118.571 119.800 -0.331 0.000 2.219 249 Q HA 0.312 4.652 4.340 0.000 0.000 0.209 249 Q C -0.246 175.600 176.000 -0.255 0.000 0.854 249 Q CA -0.254 55.428 55.803 -0.202 0.000 0.960 249 Q CB 0.403 29.113 28.738 -0.048 0.000 1.116 249 Q HN 0.357 nan 8.270 nan 0.000 0.500 250 M N 0.222 119.577 119.600 -0.409 0.000 2.300 250 M HA 0.345 4.825 4.480 0.000 0.000 0.348 250 M C -1.457 174.526 176.300 -0.528 0.000 1.151 250 M CA -0.000 55.127 55.300 -0.288 0.000 1.046 250 M CB 1.183 33.719 32.600 -0.107 0.000 1.647 250 M HN -0.012 nan 8.290 nan 0.000 0.451 251 W N 3.690 125.043 121.300 0.089 0.000 3.107 251 W HA 0.662 5.322 4.660 -0.000 0.000 0.331 251 W C -1.675 174.934 176.519 0.150 0.000 1.204 251 W CA -0.757 56.654 57.345 0.110 0.000 1.184 251 W CB 1.423 30.931 29.460 0.080 0.000 1.421 251 W HN 0.376 nan 8.180 nan 0.000 0.544 252 L N 4.891 126.378 121.223 0.440 0.000 2.568 252 L HA 0.511 4.851 4.340 0.000 0.000 0.262 252 L C -2.596 174.455 176.870 0.303 0.000 0.980 252 L CA -1.941 53.088 54.840 0.315 0.000 0.882 252 L CB 1.391 43.591 42.059 0.236 0.000 1.198 252 L HN 0.003 nan 8.230 nan 0.000 0.425 253 P HA 0.200 nan 4.420 nan 0.000 0.271 253 P C -1.163 176.197 177.300 0.100 0.000 1.220 253 P CA 0.063 63.187 63.100 0.041 0.000 0.768 253 P CB 1.276 32.822 31.700 -0.257 0.000 0.848 254 V N 5.620 125.634 119.914 0.167 0.000 2.569 254 V HA 0.300 4.420 4.120 0.000 0.000 0.301 254 V C -1.942 174.233 176.094 0.134 0.000 1.044 254 V CA -2.015 60.393 62.300 0.179 0.000 0.874 254 V CB 2.015 34.037 31.823 0.333 0.000 1.002 254 V HN 0.486 nan 8.190 nan 0.000 0.424 255 P HA 0.000 nan 4.420 nan 0.000 0.216 255 P CA 0.000 63.134 63.100 0.056 0.000 0.800 255 P CB 0.000 31.720 31.700 0.033 0.000 0.726