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 1tcu_1_C DATA FIRST_RESID 3 DATA SEQUENCE ESVTANIENV KKVAHHIQKL TSIVPEIGII CGSGLGKLAD GVKDKITIPY DATA SEQUENCE TKIPNFPQTS VVGHSGNLIF GTLSGRKVVV MQGRFHMYEG YSNDTVALPI DATA SEQUENCE RVMKLLGVKI LMVSNAAGGL NRSLKLGDFV ILKDHIYLPG LGLNNILVGP DATA SEQUENCE NQEAFGTRFP ALSNAYDRDL RKLAVQVAEE NGFGNLVHQG VYVMNGGPCY DATA SEQUENCE ETPAECTMLL NMGCDVVGMS TIPEVVIARH CGIQVFAVSL VTNISVLDVE DATA SEQUENCE SDLKPNHEEV LATGAQRAEL MQSWFEKIIE KLPKD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.581 176.600 -0.031 0.000 1.382 3 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 3 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 4 S N -1.444 114.241 115.700 -0.025 0.000 3.630 4 S HA 0.159 4.627 4.470 -0.004 0.000 0.634 4 S C 0.959 175.529 174.600 -0.050 0.000 2.333 4 S CA 1.249 59.427 58.200 -0.035 0.000 2.607 4 S CB -2.062 61.108 63.200 -0.051 0.000 0.329 4 S HN 1.947 nan 8.310 nan 0.000 1.712 5 V N -0.017 119.856 119.914 -0.068 0.000 2.583 5 V HA 0.677 4.795 4.120 -0.004 0.000 0.287 5 V C 0.699 176.741 176.094 -0.087 0.000 1.051 5 V CA 0.207 62.468 62.300 -0.066 0.000 1.010 5 V CB 0.552 32.338 31.823 -0.061 0.000 0.988 5 V HN 1.328 nan 8.190 nan 0.000 0.478 6 T N 4.646 119.161 114.554 -0.064 0.000 2.940 6 T HA 0.383 4.730 4.350 -0.004 0.000 0.309 6 T C 0.826 175.479 174.700 -0.078 0.000 1.056 6 T CA 0.543 62.603 62.100 -0.066 0.000 1.137 6 T CB 1.083 69.930 68.868 -0.036 0.000 0.976 6 T HN 1.349 nan 8.240 nan 0.000 0.547 7 A N 3.842 126.598 122.820 -0.107 0.000 3.135 7 A HA 0.287 4.605 4.320 -0.004 0.000 0.253 7 A C 0.749 178.312 177.584 -0.034 0.000 1.638 7 A CA -0.913 51.038 52.037 -0.144 0.000 1.295 7 A CB -0.955 17.893 19.000 -0.254 0.000 1.106 7 A HN 0.833 nan 8.150 nan 0.000 0.648 8 N N -0.673 118.064 118.700 0.061 0.000 2.447 8 N HA 0.281 5.018 4.740 -0.004 0.000 0.271 8 N C 0.658 176.343 175.510 0.293 0.000 1.226 8 N CA -0.907 52.255 53.050 0.185 0.000 0.980 8 N CB 0.249 38.782 38.487 0.077 0.000 1.206 8 N HN 0.023 nan 8.380 nan 0.000 0.558 9 I N -0.215 120.482 120.570 0.211 0.000 2.286 9 I HA -0.174 3.994 4.170 -0.004 0.000 0.248 9 I C 1.479 177.618 176.117 0.036 0.000 1.115 9 I CA 1.606 62.943 61.300 0.061 0.000 1.392 9 I CB -0.603 37.279 38.000 -0.196 0.000 1.065 9 I HN 0.614 nan 8.210 nan 0.000 0.418 10 E N 0.584 120.791 120.200 0.012 0.000 2.028 10 E HA -0.168 4.179 4.350 -0.004 0.000 0.191 10 E C 2.024 178.607 176.600 -0.028 0.000 0.988 10 E CA 1.512 57.901 56.400 -0.019 0.000 0.799 10 E CB -0.389 29.302 29.700 -0.015 0.000 0.755 10 E HN 0.464 nan 8.360 nan 0.000 0.447 11 N N -0.007 118.689 118.700 -0.007 0.000 2.142 11 N HA -0.102 4.635 4.740 -0.004 0.000 0.186 11 N C 1.836 177.329 175.510 -0.028 0.000 1.023 11 N CA 0.883 53.920 53.050 -0.022 0.000 0.852 11 N CB -0.405 38.067 38.487 -0.024 0.000 0.998 11 N HN 0.010 nan 8.380 nan 0.000 0.424 12 V N 1.315 121.236 119.914 0.011 0.000 2.343 12 V HA -0.198 3.920 4.120 -0.004 0.000 0.247 12 V C 2.304 178.381 176.094 -0.029 0.000 1.051 12 V CA 1.461 63.774 62.300 0.022 0.000 1.036 12 V CB -0.396 31.514 31.823 0.144 0.000 0.654 12 V HN 0.259 nan 8.190 nan 0.000 0.451 13 K N -0.076 120.270 120.400 -0.090 0.000 2.057 13 K HA -0.188 4.129 4.320 -0.004 0.000 0.207 13 K C 2.269 178.545 176.600 -0.540 0.000 1.049 13 K CA 1.513 57.594 56.287 -0.344 0.000 0.931 13 K CB -0.157 32.150 32.500 -0.322 0.000 0.714 13 K HN 0.380 nan 8.250 nan 0.000 0.440 14 K N 0.041 120.266 120.400 -0.292 0.000 2.057 14 K HA -0.128 4.189 4.320 -0.004 0.000 0.207 14 K C 1.960 178.446 176.600 -0.190 0.000 1.049 14 K CA 1.356 57.495 56.287 -0.248 0.000 0.931 14 K CB -0.040 32.373 32.500 -0.146 0.000 0.714 14 K HN -0.021 nan 8.250 nan 0.000 0.440 15 V N 1.161 121.040 119.914 -0.058 0.000 2.307 15 V HA -0.227 3.890 4.120 -0.004 0.000 0.245 15 V C 2.322 178.473 176.094 0.096 0.000 1.045 15 V CA 1.995 64.347 62.300 0.087 0.000 1.024 15 V CB -0.592 31.311 31.823 0.133 0.000 0.651 15 V HN 0.348 nan 8.190 nan 0.000 0.449 16 A N -0.928 121.905 122.820 0.021 0.000 1.933 16 A HA -0.254 4.063 4.320 -0.004 0.000 0.218 16 A C 1.996 179.666 177.584 0.144 0.000 1.175 16 A CA 1.988 54.069 52.037 0.074 0.000 0.628 16 A CB -0.857 18.168 19.000 0.042 0.000 0.814 16 A HN 0.746 nan 8.150 nan 0.000 0.444 17 H N -2.316 116.760 119.070 0.010 0.000 2.423 17 H HA -0.095 4.459 4.556 -0.004 0.000 0.297 17 H C 2.040 177.384 175.328 0.027 0.000 1.075 17 H CA 1.143 57.181 56.048 -0.017 0.000 1.342 17 H CB -0.104 29.614 29.762 -0.073 0.000 1.395 17 H HN 0.720 nan 8.280 nan 0.000 0.530 18 H N 0.103 119.250 119.070 0.128 0.000 2.353 18 H HA -0.094 4.459 4.556 -0.004 0.000 0.300 18 H C 2.196 177.538 175.328 0.024 0.000 1.090 18 H CA 0.963 57.050 56.048 0.064 0.000 1.327 18 H CB 0.235 30.030 29.762 0.056 0.000 1.383 18 H HN 0.254 nan 8.280 nan 0.000 0.508 19 I N 0.535 121.195 120.570 0.151 0.000 2.315 19 I HA -0.249 3.918 4.170 -0.004 0.000 0.248 19 I C 2.029 178.103 176.117 -0.072 0.000 1.117 19 I CA 1.201 62.518 61.300 0.028 0.000 1.404 19 I CB -0.147 37.893 38.000 0.068 0.000 1.071 19 I HN 0.320 nan 8.210 nan 0.000 0.419 20 Q N 0.346 120.138 119.800 -0.013 0.000 2.364 20 Q HA -0.182 4.155 4.340 -0.004 0.000 0.207 20 Q C 2.035 178.001 176.000 -0.056 0.000 0.970 20 Q CA 0.976 56.745 55.803 -0.057 0.000 0.888 20 Q CB 0.011 28.752 28.738 0.005 0.000 0.951 20 Q HN 0.376 nan 8.270 nan 0.000 0.469 21 K N -0.149 120.244 120.400 -0.012 0.000 2.228 21 K HA -0.073 4.244 4.320 -0.004 0.000 0.202 21 K C 1.136 177.711 176.600 -0.041 0.000 1.051 21 K CA 0.516 56.797 56.287 -0.011 0.000 0.960 21 K CB 0.329 32.853 32.500 0.041 0.000 0.743 21 K HN 0.074 nan 8.250 nan 0.000 0.458 22 L N -0.272 120.910 121.223 -0.068 0.000 2.477 22 L HA 0.098 4.435 4.340 -0.004 0.000 0.220 22 L C 0.853 177.640 176.870 -0.138 0.000 1.106 22 L CA 0.856 55.645 54.840 -0.086 0.000 0.851 22 L CB 0.671 42.685 42.059 -0.075 0.000 0.994 22 L HN -0.052 nan 8.230 nan 0.000 0.462 23 T N -2.434 111.991 114.554 -0.215 0.000 2.900 23 T HA 0.333 4.681 4.350 -0.004 0.000 0.303 23 T C 0.516 175.088 174.700 -0.213 0.000 1.142 23 T CA 0.053 61.993 62.100 -0.268 0.000 1.007 23 T CB 1.457 69.987 68.868 -0.564 0.000 1.156 23 T HN 0.016 nan 8.240 nan 0.000 0.490 24 S N 2.817 118.433 115.700 -0.141 0.000 2.554 24 S HA 0.374 4.842 4.470 -0.004 0.000 0.226 24 S C 0.409 174.971 174.600 -0.064 0.000 0.980 24 S CA -0.409 57.739 58.200 -0.088 0.000 0.939 24 S CB -0.532 62.638 63.200 -0.050 0.000 0.832 24 S HN 0.640 nan 8.310 nan 0.000 0.486 25 I N 2.647 123.164 120.570 -0.087 0.000 2.337 25 I HA 0.240 4.408 4.170 -0.004 0.000 0.291 25 I C -0.597 175.548 176.117 0.048 0.000 1.046 25 I CA -0.658 60.652 61.300 0.016 0.000 1.324 25 I CB 1.490 39.562 38.000 0.121 0.000 1.409 25 I HN 0.000 nan 8.210 nan 0.000 0.494 26 V N 9.530 129.485 119.914 0.069 0.000 2.339 26 V HA 0.200 4.317 4.120 -0.004 0.000 0.261 26 V C -1.833 174.341 176.094 0.133 0.000 1.058 26 V CA -1.539 60.817 62.300 0.092 0.000 0.897 26 V CB 0.302 32.157 31.823 0.053 0.000 1.052 26 V HN 0.588 nan 8.190 nan 0.000 0.480 27 P HA 0.152 nan 4.420 nan 0.000 0.276 27 P C 0.316 177.671 177.300 0.090 0.000 1.230 27 P CA -0.030 63.163 63.100 0.154 0.000 0.776 27 P CB 1.712 33.512 31.700 0.167 0.000 0.888 28 E N 2.445 122.680 120.200 0.059 0.000 2.251 28 E HA 0.064 4.412 4.350 -0.004 0.000 0.194 28 E C 0.017 176.631 176.600 0.023 0.000 0.964 28 E CA 0.337 56.758 56.400 0.036 0.000 0.868 28 E CB 0.203 29.918 29.700 0.024 0.000 0.828 28 E HN 0.444 nan 8.360 nan 0.000 0.481 29 I N 0.979 121.560 120.570 0.018 0.000 2.436 29 I HA 0.350 4.518 4.170 -0.004 0.000 0.289 29 I C 0.180 176.298 176.117 0.002 0.000 1.010 29 I CA -0.862 60.441 61.300 0.006 0.000 1.098 29 I CB 2.074 40.073 38.000 -0.002 0.000 1.266 29 I HN -0.046 nan 8.210 nan 0.000 0.434 30 G N 6.829 115.631 108.800 0.004 0.000 2.377 30 G HA2 0.780 4.738 3.960 -0.004 0.000 0.299 30 G HA3 0.780 4.738 3.960 -0.004 0.000 0.299 30 G C -0.660 174.251 174.900 0.018 0.000 1.150 30 G CA -0.389 44.707 45.100 -0.006 0.000 0.847 30 G HN 0.516 nan 8.290 nan 0.000 0.501 31 I N 1.882 122.461 120.570 0.014 0.000 2.500 31 I HA 0.263 4.430 4.170 -0.004 0.000 0.286 31 I C -0.692 175.445 176.117 0.033 0.000 1.063 31 I CA -0.535 60.798 61.300 0.055 0.000 1.062 31 I CB 2.245 40.289 38.000 0.074 0.000 1.223 31 I HN 0.233 nan 8.210 nan 0.000 0.435 32 I N 5.202 125.796 120.570 0.041 0.000 2.304 32 I HA 0.219 4.386 4.170 -0.004 0.000 0.291 32 I C -0.096 176.024 176.117 0.005 0.000 1.018 32 I CA -0.332 60.980 61.300 0.021 0.000 1.260 32 I CB 1.044 39.048 38.000 0.007 0.000 1.390 32 I HN 0.569 nan 8.210 nan 0.000 0.475 33 C N 6.492 125.785 119.300 -0.011 0.000 2.383 33 C HA 0.440 4.897 4.460 -0.004 0.000 0.350 33 C C 1.284 176.262 174.990 -0.019 0.000 1.173 33 C CA -0.436 58.558 59.018 -0.040 0.000 1.645 33 C CB -1.395 26.319 27.740 -0.044 0.000 2.221 33 C HN 0.973 nan 8.230 nan 0.000 0.528 34 G N 2.007 110.796 108.800 -0.017 0.000 2.695 34 G HA2 0.429 4.387 3.960 -0.004 0.000 0.213 34 G HA3 0.429 4.387 3.960 -0.004 0.000 0.213 34 G C -0.024 174.890 174.900 0.023 0.000 1.406 34 G CA -0.217 44.903 45.100 0.033 0.000 1.049 34 G HN 0.653 nan 8.290 nan 0.000 0.573 35 S N -0.800 114.938 115.700 0.064 0.000 2.563 35 S HA 0.368 4.835 4.470 -0.004 0.000 0.294 35 S C 1.530 176.145 174.600 0.026 0.000 1.279 35 S CA 1.438 59.674 58.200 0.059 0.000 1.069 35 S CB -0.241 63.017 63.200 0.098 0.000 0.828 35 S HN 2.235 nan 8.310 nan 0.000 0.497 36 G N 3.512 112.319 108.800 0.012 0.000 2.199 36 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.254 36 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.254 36 G C 0.432 175.280 174.900 -0.087 0.000 0.982 36 G CA 0.372 45.472 45.100 0.001 0.000 0.632 36 G HN 0.727 nan 8.290 nan 0.000 0.529 37 L N 1.054 122.205 121.223 -0.119 0.000 2.857 37 L HA 0.326 4.664 4.340 -0.004 0.000 0.249 37 L C 2.496 179.306 176.870 -0.100 0.000 1.172 37 L CA 0.558 55.291 54.840 -0.177 0.000 0.980 37 L CB 0.064 41.968 42.059 -0.258 0.000 1.299 37 L HN 0.261 nan 8.230 nan 0.000 0.535 38 G N 0.783 109.547 108.800 -0.060 0.000 2.446 38 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.217 38 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.217 38 G C 1.578 176.454 174.900 -0.040 0.000 1.168 38 G CA 0.628 45.703 45.100 -0.042 0.000 0.771 38 G HN 0.306 nan 8.290 nan 0.000 0.551 39 K N -0.523 119.854 120.400 -0.040 0.000 2.296 39 K HA 0.154 4.472 4.320 -0.004 0.000 0.200 39 K C 2.284 178.867 176.600 -0.029 0.000 1.048 39 K CA 0.229 56.499 56.287 -0.028 0.000 0.966 39 K CB -0.118 32.370 32.500 -0.020 0.000 0.754 39 K HN 0.249 nan 8.250 nan 0.000 0.466 40 L N 1.395 122.589 121.223 -0.048 0.000 2.046 40 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 40 L C 2.224 179.081 176.870 -0.023 0.000 1.077 40 L CA 1.723 56.540 54.840 -0.038 0.000 0.747 40 L CB -0.608 41.402 42.059 -0.082 0.000 0.896 40 L HN 0.114 nan 8.230 nan 0.000 0.432 41 A N -1.014 121.786 122.820 -0.034 0.000 1.908 41 A HA -0.304 4.013 4.320 -0.004 0.000 0.218 41 A C 2.222 179.796 177.584 -0.017 0.000 1.181 41 A CA 1.979 53.999 52.037 -0.027 0.000 0.627 41 A CB -1.054 17.924 19.000 -0.036 0.000 0.818 41 A HN 0.643 nan 8.150 nan 0.000 0.445 42 D N -0.410 119.980 120.400 -0.016 0.000 2.182 42 D HA -0.112 4.525 4.640 -0.004 0.000 0.201 42 D C 1.639 177.939 176.300 -0.000 0.000 0.986 42 D CA 1.442 55.436 54.000 -0.009 0.000 0.847 42 D CB -0.177 40.617 40.800 -0.010 0.000 0.942 42 D HN 0.402 nan 8.370 nan 0.000 0.467 43 G N 0.360 109.162 108.800 0.002 0.000 3.371 43 G HA2 0.211 4.169 3.960 -0.004 0.000 0.248 43 G HA3 0.211 4.169 3.960 -0.004 0.000 0.248 43 G C 0.442 175.352 174.900 0.016 0.000 1.161 43 G CA -0.272 44.834 45.100 0.011 0.000 0.796 43 G HN 0.075 nan 8.290 nan 0.000 0.539 44 V N 2.072 121.994 119.914 0.014 0.000 2.529 44 V HA 0.105 4.223 4.120 -0.004 0.000 0.292 44 V C 0.250 176.358 176.094 0.024 0.000 1.028 44 V CA -0.250 62.062 62.300 0.020 0.000 1.074 44 V CB 0.871 32.703 31.823 0.015 0.000 0.958 44 V HN 0.196 nan 8.190 nan 0.000 0.481 45 K N 3.426 123.843 120.400 0.028 0.000 2.218 45 K HA 0.191 4.508 4.320 -0.004 0.000 0.276 45 K C 0.122 176.743 176.600 0.034 0.000 1.022 45 K CA -0.359 55.945 56.287 0.028 0.000 0.946 45 K CB 0.464 32.981 32.500 0.027 0.000 1.000 45 K HN 0.748 nan 8.250 nan 0.000 0.468 46 D N 1.215 121.633 120.400 0.030 0.000 2.689 46 D HA -0.180 4.458 4.640 -0.004 0.000 0.237 46 D C -0.244 176.082 176.300 0.044 0.000 1.148 46 D CA 1.042 55.061 54.000 0.033 0.000 0.656 46 D CB -0.960 39.859 40.800 0.031 0.000 1.050 46 D HN 0.585 nan 8.370 nan 0.000 0.426 47 K N -0.347 120.079 120.400 0.043 0.000 2.205 47 K HA 0.480 4.797 4.320 -0.004 0.000 0.279 47 K C 0.111 176.749 176.600 0.063 0.000 1.027 47 K CA -0.608 55.714 56.287 0.059 0.000 0.932 47 K CB 1.404 33.930 32.500 0.044 0.000 1.032 47 K HN -0.071 nan 8.250 nan 0.000 0.466 48 I N 3.373 124.003 120.570 0.100 0.000 2.321 48 I HA 0.146 4.313 4.170 -0.004 0.000 0.291 48 I C -0.378 175.813 176.117 0.123 0.000 0.998 48 I CA -0.454 60.901 61.300 0.093 0.000 1.227 48 I CB 1.121 39.169 38.000 0.080 0.000 1.368 48 I HN 0.729 nan 8.210 nan 0.000 0.466 49 T N 7.699 122.296 114.554 0.071 0.000 2.749 49 T HA 0.603 4.951 4.350 -0.004 0.000 0.287 49 T C 0.271 174.998 174.700 0.046 0.000 0.970 49 T CA -0.253 61.879 62.100 0.054 0.000 0.980 49 T CB 0.973 69.850 68.868 0.016 0.000 0.924 49 T HN 0.271 nan 8.240 nan 0.000 0.456 50 I N 5.582 126.189 120.570 0.062 0.000 2.405 50 I HA 0.300 4.467 4.170 -0.004 0.000 0.280 50 I C -2.430 173.693 176.117 0.010 0.000 1.027 50 I CA -2.688 58.638 61.300 0.043 0.000 1.161 50 I CB 1.550 39.600 38.000 0.083 0.000 1.300 50 I HN 0.267 nan 8.210 nan 0.000 0.463 51 P HA -0.041 nan 4.420 nan 0.000 0.266 51 P C 0.207 177.549 177.300 0.069 0.000 1.195 51 P CA 0.047 63.124 63.100 -0.038 0.000 0.768 51 P CB 0.368 32.050 31.700 -0.029 0.000 0.838 52 Y N 0.951 121.244 120.300 -0.011 0.000 2.274 52 Y HA -0.179 4.368 4.550 -0.004 0.000 0.290 52 Y C 2.454 178.405 175.900 0.085 0.000 1.145 52 Y CA 1.773 59.895 58.100 0.036 0.000 1.203 52 Y CB -2.207 36.404 38.460 0.251 0.000 0.984 52 Y HN 0.371 nan 8.280 nan 0.000 0.533 53 T N -2.096 112.584 114.554 0.210 0.000 2.849 53 T HA -0.149 4.199 4.350 -0.004 0.000 0.270 53 T C 1.430 176.179 174.700 0.081 0.000 1.066 53 T CA 1.113 63.292 62.100 0.132 0.000 1.130 53 T CB -0.085 68.828 68.868 0.075 0.000 0.864 53 T HN 0.065 nan 8.240 nan 0.000 0.481 54 K N 0.806 121.239 120.400 0.055 0.000 2.404 54 K HA 0.366 4.683 4.320 -0.004 0.000 0.194 54 K C 0.281 176.871 176.600 -0.017 0.000 1.023 54 K CA 0.021 56.312 56.287 0.007 0.000 1.094 54 K CB 0.134 32.629 32.500 -0.009 0.000 0.841 54 K HN 0.521 nan 8.250 nan 0.000 0.523 55 I N 3.047 123.634 120.570 0.027 0.000 2.359 55 I HA 0.188 4.356 4.170 -0.004 0.000 0.284 55 I C -2.474 173.709 176.117 0.110 0.000 1.018 55 I CA -2.462 58.858 61.300 0.034 0.000 1.173 55 I CB 1.391 39.391 38.000 0.001 0.000 1.326 55 I HN -0.295 nan 8.210 nan 0.000 0.462 56 P HA 0.028 nan 4.420 nan 0.000 0.262 56 P C -0.034 177.369 177.300 0.172 0.000 1.182 56 P CA 0.564 63.735 63.100 0.118 0.000 0.761 56 P CB 0.156 31.934 31.700 0.130 0.000 0.795 57 N N -0.946 117.826 118.700 0.120 0.000 2.900 57 N HA -0.257 4.480 4.740 -0.004 0.000 0.240 57 N C -0.224 175.314 175.510 0.047 0.000 0.953 57 N CA 0.065 53.157 53.050 0.070 0.000 0.950 57 N CB -1.678 36.839 38.487 0.050 0.000 1.102 57 N HN 0.353 nan 8.380 nan 0.000 0.593 58 F N 2.914 122.842 119.950 -0.036 0.000 2.443 58 F HA 0.283 4.808 4.527 -0.004 0.000 0.353 58 F C -1.666 174.054 175.800 -0.133 0.000 1.101 58 F CA -1.825 56.107 58.000 -0.113 0.000 1.226 58 F CB 0.636 39.584 39.000 -0.086 0.000 1.140 58 F HN -0.118 nan 8.300 nan 0.000 0.557 59 P HA 0.005 nan 4.420 nan 0.000 0.269 59 P C -1.537 175.825 177.300 0.103 0.000 1.215 59 P CA -0.160 62.683 63.100 -0.428 0.000 0.780 59 P CB 0.681 31.682 31.700 -1.165 0.000 0.898 60 Q N 0.667 120.644 119.800 0.296 0.000 2.322 60 Q HA 0.515 4.852 4.340 -0.004 0.000 0.265 60 Q C -0.191 176.115 176.000 0.510 0.000 0.985 60 Q CA -0.166 55.898 55.803 0.436 0.000 0.849 60 Q CB 2.051 30.967 28.738 0.296 0.000 1.274 60 Q HN 0.383 nan 8.270 nan 0.000 0.449 61 T N 0.526 115.325 114.554 0.408 0.000 2.916 61 T HA 0.641 4.989 4.350 -0.004 0.000 0.305 61 T C -1.047 173.738 174.700 0.143 0.000 1.119 61 T CA -0.258 61.967 62.100 0.209 0.000 1.008 61 T CB 1.329 70.045 68.868 -0.253 0.000 1.129 61 T HN 0.427 nan 8.240 nan 0.000 0.480 62 S N 1.378 117.154 115.700 0.126 0.000 2.599 62 S HA 0.659 5.127 4.470 -0.004 0.000 0.287 62 S C -0.924 173.724 174.600 0.080 0.000 1.105 62 S CA -0.612 57.645 58.200 0.093 0.000 0.899 62 S CB 1.878 65.143 63.200 0.109 0.000 1.100 62 S HN 0.613 nan 8.310 nan 0.000 0.482 63 V N 2.874 122.830 119.914 0.070 0.000 2.288 63 V HA 0.213 4.330 4.120 -0.004 0.000 0.266 63 V C -0.086 176.041 176.094 0.055 0.000 1.048 63 V CA -0.459 61.872 62.300 0.052 0.000 0.842 63 V CB 0.419 32.253 31.823 0.018 0.000 1.064 63 V HN 0.884 nan 8.190 nan 0.000 0.472 64 V N 4.485 124.436 119.914 0.061 0.000 5.479 64 V HA -0.258 3.859 4.120 -0.004 0.000 0.289 64 V C 1.621 177.784 176.094 0.115 0.000 0.595 64 V CA 1.421 63.758 62.300 0.063 0.000 0.649 64 V CB -2.153 29.686 31.823 0.027 0.000 0.390 64 V HN 1.504 nan 8.190 nan 0.000 0.974 65 G N -0.974 107.905 108.800 0.131 0.000 2.279 65 G HA2 -0.241 3.716 3.960 -0.004 0.000 0.223 65 G HA3 -0.241 3.716 3.960 -0.004 0.000 0.223 65 G C -0.157 174.843 174.900 0.166 0.000 1.015 65 G CA 0.233 45.422 45.100 0.149 0.000 0.621 65 G HN 0.964 nan 8.290 nan 0.000 0.506 66 H N 1.654 120.729 119.070 0.007 0.000 2.782 66 H HA 0.632 5.185 4.556 -0.004 0.000 0.285 66 H C 0.787 176.100 175.328 -0.026 0.000 1.093 66 H CA 0.361 56.403 56.048 -0.010 0.000 1.410 66 H CB 1.194 30.944 29.762 -0.020 0.000 1.439 66 H HN 0.323 nan 8.280 nan 0.000 0.469 67 S N 2.796 118.511 115.700 0.024 0.000 2.563 67 S HA 0.166 4.633 4.470 -0.004 0.000 0.284 67 S C 1.112 175.624 174.600 -0.146 0.000 1.331 67 S CA -0.217 57.973 58.200 -0.017 0.000 1.047 67 S CB 0.246 63.441 63.200 -0.007 0.000 0.859 67 S HN 0.822 nan 8.310 nan 0.000 0.514 68 G N 3.055 111.661 108.800 -0.325 0.000 2.634 68 G HA2 0.323 4.281 3.960 -0.004 0.000 0.255 68 G HA3 0.323 4.281 3.960 -0.004 0.000 0.255 68 G C -0.522 173.738 174.900 -1.067 0.000 1.205 68 G CA -0.599 44.082 45.100 -0.699 0.000 0.884 68 G HN 0.819 nan 8.290 nan 0.000 0.549 69 N N -0.951 117.238 118.700 -0.852 0.000 2.229 69 N HA 0.332 5.070 4.740 -0.004 0.000 0.298 69 N C -1.573 173.822 175.510 -0.191 0.000 1.114 69 N CA -0.642 52.123 53.050 -0.475 0.000 0.776 69 N CB 2.530 40.894 38.487 -0.205 0.000 1.501 69 N HN 0.194 nan 8.380 nan 0.000 0.474 70 L N 2.042 123.281 121.223 0.027 0.000 2.264 70 L HA 0.533 4.871 4.340 -0.004 0.000 0.289 70 L C -0.608 176.258 176.870 -0.007 0.000 1.044 70 L CA -0.294 54.577 54.840 0.052 0.000 0.807 70 L CB 0.389 42.484 42.059 0.061 0.000 1.192 70 L HN 0.451 nan 8.230 nan 0.000 0.425 71 I N 5.164 125.662 120.570 -0.121 0.000 2.355 71 I HA 0.330 4.497 4.170 -0.004 0.000 0.288 71 I C -0.791 175.212 176.117 -0.191 0.000 0.999 71 I CA -0.299 60.963 61.300 -0.062 0.000 1.163 71 I CB 0.931 38.903 38.000 -0.047 0.000 1.316 71 I HN 0.339 nan 8.210 nan 0.000 0.454 72 F N 4.005 123.961 119.950 0.010 0.000 2.422 72 F HA 0.845 5.369 4.527 -0.004 0.000 0.333 72 F C 0.901 176.708 175.800 0.012 0.000 1.095 72 F CA -0.127 57.881 58.000 0.014 0.000 1.038 72 F CB 1.932 40.939 39.000 0.011 0.000 1.156 72 F HN 0.551 nan 8.300 nan 0.000 0.483 73 G N 0.460 109.367 108.800 0.177 0.000 2.392 73 G HA2 0.456 4.414 3.960 -0.004 0.000 0.260 73 G HA3 0.456 4.414 3.960 -0.004 0.000 0.260 73 G C -1.326 173.621 174.900 0.079 0.000 1.226 73 G CA -0.304 44.861 45.100 0.108 0.000 0.913 73 G HN 0.724 nan 8.290 nan 0.000 0.483 74 T N -2.065 112.522 114.554 0.054 0.000 2.924 74 T HA 0.758 5.106 4.350 -0.004 0.000 0.291 74 T C -1.481 173.239 174.700 0.034 0.000 1.045 74 T CA -0.744 61.381 62.100 0.042 0.000 1.015 74 T CB 2.208 71.099 68.868 0.037 0.000 1.103 74 T HN 0.942 nan 8.240 nan 0.000 0.496 75 L N 1.956 123.197 121.223 0.031 0.000 2.482 75 L HA 0.550 4.888 4.340 -0.004 0.000 0.269 75 L C 0.323 177.210 176.870 0.028 0.000 0.967 75 L CA 0.176 55.036 54.840 0.032 0.000 0.851 75 L CB 1.395 43.477 42.059 0.037 0.000 1.242 75 L HN 1.074 nan 8.230 nan 0.000 0.404 76 S N 2.940 118.658 115.700 0.030 0.000 3.614 76 S HA -0.144 4.323 4.470 -0.004 0.000 0.360 76 S C 1.230 175.840 174.600 0.018 0.000 1.023 76 S CA 1.430 59.645 58.200 0.025 0.000 1.114 76 S CB -1.564 61.650 63.200 0.023 0.000 0.907 76 S HN 1.713 nan 8.310 nan 0.000 0.470 77 G N -0.393 108.419 108.800 0.020 0.000 2.184 77 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.264 77 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.264 77 G C -0.069 174.841 174.900 0.017 0.000 0.975 77 G CA 0.420 45.531 45.100 0.018 0.000 0.642 77 G HN 0.599 nan 8.290 nan 0.000 0.536 78 R N 0.345 120.856 120.500 0.017 0.000 2.460 78 R HA 0.467 4.805 4.340 -0.004 0.000 0.303 78 R C 0.172 176.489 176.300 0.028 0.000 0.968 78 R CA -0.777 55.333 56.100 0.017 0.000 0.889 78 R CB 1.049 31.353 30.300 0.005 0.000 1.123 78 R HN 0.281 nan 8.270 nan 0.000 0.455 79 K N 1.740 122.162 120.400 0.037 0.000 2.339 79 K HA 0.218 4.535 4.320 -0.004 0.000 0.286 79 K C 0.284 176.916 176.600 0.054 0.000 1.050 79 K CA -0.240 56.082 56.287 0.058 0.000 0.956 79 K CB 0.816 33.360 32.500 0.072 0.000 0.990 79 K HN 0.421 nan 8.250 nan 0.000 0.475 80 V N -0.074 119.870 119.914 0.050 0.000 3.001 80 V HA 0.661 4.778 4.120 -0.004 0.000 0.314 80 V C -0.958 175.091 176.094 -0.075 0.000 1.099 80 V CA -0.985 61.316 62.300 0.003 0.000 0.989 80 V CB 1.976 33.797 31.823 -0.004 0.000 1.040 80 V HN 0.426 nan 8.190 nan 0.000 0.434 81 V N 3.503 123.308 119.914 -0.182 0.000 2.487 81 V HA 0.734 4.852 4.120 -0.004 0.000 0.298 81 V C -0.757 175.172 176.094 -0.274 0.000 1.028 81 V CA -0.237 61.772 62.300 -0.487 0.000 0.860 81 V CB 1.865 33.297 31.823 -0.652 0.000 0.991 81 V HN 0.927 nan 8.190 nan 0.000 0.427 82 V N 7.963 127.720 119.914 -0.263 0.000 2.417 82 V HA 0.462 4.579 4.120 -0.004 0.000 0.291 82 V C 0.225 176.277 176.094 -0.070 0.000 1.024 82 V CA -0.491 61.740 62.300 -0.114 0.000 0.861 82 V CB 1.739 33.517 31.823 -0.076 0.000 0.985 82 V HN 0.896 nan 8.190 nan 0.000 0.436 83 M N 4.516 124.121 119.600 0.009 0.000 2.135 83 M HA 0.295 4.772 4.480 -0.004 0.000 0.345 83 M C 0.083 176.426 176.300 0.072 0.000 1.340 83 M CA 0.172 55.545 55.300 0.121 0.000 1.162 83 M CB 0.548 33.250 32.600 0.169 0.000 1.570 83 M HN 0.677 nan 8.290 nan 0.000 0.454 84 Q N 3.550 123.367 119.800 0.028 0.000 2.456 84 Q HA 0.492 4.830 4.340 -0.004 0.000 0.234 84 Q C -0.525 175.413 176.000 -0.104 0.000 1.061 84 Q CA -0.248 55.524 55.803 -0.051 0.000 0.896 84 Q CB 0.751 29.434 28.738 -0.091 0.000 1.233 84 Q HN 0.941 nan 8.270 nan 0.000 0.506 85 G N 3.417 112.190 108.800 -0.045 0.000 3.326 85 G HA2 -0.093 3.864 3.960 -0.004 0.000 0.681 85 G HA3 -0.093 3.864 3.960 -0.004 0.000 0.681 85 G C -1.137 173.703 174.900 -0.100 0.000 1.255 85 G CA -0.531 44.522 45.100 -0.078 0.000 0.976 85 G HN 0.734 nan 8.290 nan 0.000 0.563 86 R N 0.507 120.824 120.500 -0.304 0.000 2.922 86 R HA 0.905 5.243 4.340 -0.004 0.000 0.256 86 R C -1.389 174.405 176.300 -0.843 0.000 1.138 86 R CA -1.249 54.567 56.100 -0.474 0.000 0.995 86 R CB 1.300 31.424 30.300 -0.292 0.000 1.226 86 R HN 0.433 nan 8.270 nan 0.000 0.481 87 F N 0.643 120.335 119.950 -0.429 0.000 2.430 87 F HA 0.374 4.899 4.527 -0.004 0.000 0.362 87 F C -0.554 175.022 175.800 -0.373 0.000 1.103 87 F CA -0.747 56.961 58.000 -0.487 0.000 1.045 87 F CB 1.343 39.928 39.000 -0.691 0.000 1.276 87 F HN 0.461 nan 8.300 nan 0.000 0.444 88 H N 2.991 122.050 119.070 -0.018 0.000 2.473 88 H HA 0.282 4.836 4.556 -0.004 0.000 0.327 88 H C 1.045 176.246 175.328 -0.212 0.000 1.105 88 H CA -0.716 55.155 56.048 -0.296 0.000 1.280 88 H CB 1.231 30.377 29.762 -1.026 0.000 1.450 88 H HN 0.495 nan 8.280 nan 0.000 0.492 89 M N 1.813 121.397 119.600 -0.027 0.000 2.296 89 M HA -0.117 4.360 4.480 -0.004 0.000 0.265 89 M C 1.407 177.719 176.300 0.020 0.000 1.064 89 M CA 1.123 56.449 55.300 0.043 0.000 1.109 89 M CB -0.754 31.898 32.600 0.087 0.000 1.396 89 M HN 0.786 nan 8.290 nan 0.000 0.430 90 Y N 0.156 120.526 120.300 0.118 0.000 2.497 90 Y HA 0.016 4.564 4.550 -0.003 0.000 0.292 90 Y C 1.669 177.566 175.900 -0.004 0.000 1.137 90 Y CA 0.494 58.613 58.100 0.031 0.000 1.285 90 Y CB -1.192 37.258 38.460 -0.017 0.000 0.991 90 Y HN 0.147 nan 8.280 nan 0.000 0.556 91 E N 0.731 120.883 120.200 -0.080 0.000 2.427 91 E HA 0.085 4.433 4.350 -0.004 0.000 0.196 91 E C 1.748 178.196 176.600 -0.254 0.000 1.028 91 E CA 0.876 57.207 56.400 -0.115 0.000 0.864 91 E CB -0.219 29.362 29.700 -0.198 0.000 0.813 91 E HN 0.719 nan 8.360 nan 0.000 0.514 92 G N 0.724 109.419 108.800 -0.174 0.000 2.144 92 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.218 92 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.218 92 G C -0.200 174.603 174.900 -0.162 0.000 0.988 92 G CA -0.199 44.811 45.100 -0.150 0.000 0.659 92 G HN 0.137 nan 8.290 nan 0.000 0.522 93 Y N 2.103 122.406 120.300 0.005 0.000 2.397 93 Y HA 0.450 4.997 4.550 -0.004 0.000 0.335 93 Y C 1.514 177.390 175.900 -0.041 0.000 1.213 93 Y CA 0.115 58.209 58.100 -0.010 0.000 1.391 93 Y CB 0.768 39.237 38.460 0.016 0.000 1.293 93 Y HN 0.416 nan 8.280 nan 0.000 0.557 94 S N 1.177 116.943 115.700 0.110 0.000 2.624 94 S HA 0.127 4.595 4.470 -0.004 0.000 0.263 94 S C 0.904 175.490 174.600 -0.022 0.000 1.287 94 S CA -0.725 57.485 58.200 0.018 0.000 0.990 94 S CB 0.714 63.905 63.200 -0.015 0.000 0.950 94 S HN 0.698 nan 8.310 nan 0.000 0.561 95 N N 1.426 120.102 118.700 -0.041 0.000 2.120 95 N HA -0.114 4.624 4.740 -0.004 0.000 0.188 95 N C 1.130 176.563 175.510 -0.127 0.000 1.024 95 N CA 1.473 54.483 53.050 -0.067 0.000 0.852 95 N CB -0.669 37.784 38.487 -0.056 0.000 1.003 95 N HN 0.668 nan 8.380 nan 0.000 0.424 96 D N 0.077 120.398 120.400 -0.132 0.000 2.144 96 D HA -0.067 4.571 4.640 -0.004 0.000 0.200 96 D C 1.495 177.636 176.300 -0.265 0.000 0.978 96 D CA 1.011 54.903 54.000 -0.179 0.000 0.833 96 D CB -0.123 40.593 40.800 -0.141 0.000 0.961 96 D HN 0.238 nan 8.370 nan 0.000 0.470 97 T N 0.748 115.140 114.554 -0.270 0.000 2.737 97 T HA -0.086 4.262 4.350 -0.004 0.000 0.265 97 T C 2.281 176.595 174.700 -0.644 0.000 1.038 97 T CA 0.648 62.476 62.100 -0.454 0.000 1.144 97 T CB -0.164 68.504 68.868 -0.332 0.000 0.866 97 T HN -0.034 nan 8.240 nan 0.000 0.434 98 V N 1.581 121.237 119.914 -0.431 0.000 2.427 98 V HA -0.103 4.014 4.120 -0.004 0.000 0.248 98 V C 2.803 178.690 176.094 -0.346 0.000 1.051 98 V CA 1.578 63.654 62.300 -0.373 0.000 1.048 98 V CB -1.075 30.643 31.823 -0.175 0.000 0.666 98 V HN 0.507 nan 8.190 nan 0.000 0.456 99 A N -0.347 122.286 122.820 -0.311 0.000 1.968 99 A HA -0.109 4.208 4.320 -0.004 0.000 0.217 99 A C 2.195 179.564 177.584 -0.358 0.000 1.169 99 A CA 1.650 53.510 52.037 -0.296 0.000 0.638 99 A CB -0.432 18.405 19.000 -0.271 0.000 0.812 99 A HN 0.496 nan 8.150 nan 0.000 0.446 100 L N 0.135 121.105 121.223 -0.420 0.000 2.017 100 L HA -0.075 4.263 4.340 -0.004 0.000 0.208 100 L C -0.749 175.888 176.870 -0.389 0.000 1.073 100 L CA 1.918 56.505 54.840 -0.422 0.000 0.745 100 L CB -0.827 40.962 42.059 -0.451 0.000 0.894 100 L HN 0.188 nan 8.230 nan 0.000 0.432 101 P HA -0.203 nan 4.420 nan 0.000 0.216 101 P C 1.725 178.957 177.300 -0.112 0.000 1.153 101 P CA 1.499 64.442 63.100 -0.263 0.000 0.858 101 P CB -0.136 31.387 31.700 -0.294 0.000 0.789 102 I N -0.849 119.622 120.570 -0.166 0.000 2.252 102 I HA -0.135 4.033 4.170 -0.004 0.000 0.245 102 I C 2.287 178.329 176.117 -0.125 0.000 1.102 102 I CA 1.430 62.660 61.300 -0.117 0.000 1.385 102 I CB -1.467 36.454 38.000 -0.132 0.000 1.064 102 I HN -0.010 nan 8.210 nan 0.000 0.414 103 R N 0.163 120.517 120.500 -0.242 0.000 2.115 103 R HA -0.064 4.273 4.340 -0.004 0.000 0.230 103 R C 2.372 178.616 176.300 -0.094 0.000 1.111 103 R CA 0.798 56.698 56.100 -0.332 0.000 0.976 103 R CB -0.276 29.492 30.300 -0.888 0.000 0.870 103 R HN 0.188 nan 8.270 nan 0.000 0.445 104 V N 1.229 121.107 119.914 -0.061 0.000 2.343 104 V HA -0.270 3.848 4.120 -0.004 0.000 0.247 104 V C 2.292 178.442 176.094 0.092 0.000 1.051 104 V CA 1.722 64.055 62.300 0.054 0.000 1.036 104 V CB -0.329 31.564 31.823 0.117 0.000 0.654 104 V HN 0.329 nan 8.190 nan 0.000 0.451 105 M N -0.458 119.183 119.600 0.067 0.000 2.108 105 M HA -0.241 4.236 4.480 -0.004 0.000 0.261 105 M C 2.310 178.658 176.300 0.080 0.000 1.066 105 M CA 2.057 57.401 55.300 0.075 0.000 1.107 105 M CB -0.435 32.188 32.600 0.038 0.000 1.356 105 M HN 0.195 nan 8.290 nan 0.000 0.406 106 K N 1.130 121.574 120.400 0.074 0.000 2.009 106 K HA -0.117 4.201 4.320 -0.004 0.000 0.210 106 K C 1.536 178.204 176.600 0.114 0.000 1.049 106 K CA 1.665 58.011 56.287 0.099 0.000 0.929 106 K CB -0.559 32.028 32.500 0.144 0.000 0.714 106 K HN 0.329 nan 8.250 nan 0.000 0.440 107 L N 0.304 121.610 121.223 0.139 0.000 2.217 107 L HA -0.068 4.269 4.340 -0.004 0.000 0.211 107 L C 2.176 179.114 176.870 0.114 0.000 1.107 107 L CA 0.668 55.582 54.840 0.124 0.000 0.783 107 L CB -0.349 41.787 42.059 0.129 0.000 0.919 107 L HN 0.182 nan 8.230 nan 0.000 0.442 108 L N -0.386 120.912 121.223 0.125 0.000 2.291 108 L HA -0.005 4.333 4.340 -0.004 0.000 0.214 108 L C 1.531 178.471 176.870 0.116 0.000 1.120 108 L CA 1.011 55.934 54.840 0.138 0.000 0.799 108 L CB -0.294 41.883 42.059 0.197 0.000 0.925 108 L HN 0.529 nan 8.230 nan 0.000 0.446 109 G N -1.087 107.771 108.800 0.096 0.000 2.227 109 G HA2 -0.187 3.771 3.960 -0.004 0.000 0.168 109 G HA3 -0.187 3.771 3.960 -0.004 0.000 0.168 109 G C 0.125 175.062 174.900 0.063 0.000 1.006 109 G CA -0.309 44.835 45.100 0.073 0.000 0.684 109 G HN -0.015 nan 8.290 nan 0.000 0.489 110 V N 2.104 122.058 119.914 0.066 0.000 2.599 110 V HA 0.249 4.366 4.120 -0.004 0.000 0.300 110 V C 1.312 177.426 176.094 0.033 0.000 1.034 110 V CA 0.655 62.983 62.300 0.047 0.000 1.115 110 V CB 1.367 33.215 31.823 0.041 0.000 0.934 110 V HN 0.271 nan 8.190 nan 0.000 0.485 111 K N 4.306 124.719 120.400 0.021 0.000 2.350 111 K HA 0.423 4.740 4.320 -0.004 0.000 0.196 111 K C 0.103 176.705 176.600 0.003 0.000 1.084 111 K CA 0.606 56.900 56.287 0.011 0.000 0.967 111 K CB 0.838 33.342 32.500 0.006 0.000 0.950 111 K HN 0.517 nan 8.250 nan 0.000 0.512 112 I N 1.740 122.311 120.570 0.002 0.000 2.533 112 I HA 0.239 4.406 4.170 -0.004 0.000 0.290 112 I C -1.271 174.851 176.117 0.008 0.000 1.056 112 I CA -1.243 60.056 61.300 -0.002 0.000 1.057 112 I CB 2.386 40.375 38.000 -0.019 0.000 1.240 112 I HN -0.181 nan 8.210 nan 0.000 0.423 113 L N 7.289 128.522 121.223 0.016 0.000 2.296 113 L HA 0.617 4.955 4.340 -0.004 0.000 0.286 113 L C -0.913 175.993 176.870 0.059 0.000 1.023 113 L CA -0.044 54.811 54.840 0.026 0.000 0.812 113 L CB 1.239 43.302 42.059 0.006 0.000 1.223 113 L HN 0.528 nan 8.230 nan 0.000 0.421 114 M N 5.564 125.216 119.600 0.087 0.000 2.294 114 M HA 0.650 5.128 4.480 -0.004 0.000 0.335 114 M C -1.198 175.207 176.300 0.175 0.000 1.079 114 M CA -0.753 54.644 55.300 0.160 0.000 0.982 114 M CB 2.022 34.733 32.600 0.185 0.000 1.651 114 M HN 0.324 nan 8.290 nan 0.000 0.437 115 V N 1.396 121.390 119.914 0.132 0.000 2.841 115 V HA 0.661 4.778 4.120 -0.004 0.000 0.310 115 V C -0.429 175.706 176.094 0.068 0.000 1.090 115 V CA -0.715 61.629 62.300 0.074 0.000 0.930 115 V CB 2.202 34.020 31.823 -0.008 0.000 1.014 115 V HN 0.979 nan 8.190 nan 0.000 0.425 116 S N 2.965 118.684 115.700 0.032 0.000 2.648 116 S HA 0.947 5.415 4.470 -0.004 0.000 0.305 116 S C -0.804 173.809 174.600 0.021 0.000 1.094 116 S CA -0.619 57.587 58.200 0.009 0.000 0.983 116 S CB 2.404 65.556 63.200 -0.079 0.000 1.101 116 S HN 1.204 nan 8.310 nan 0.000 0.514 117 N N -0.496 118.243 118.700 0.064 0.000 2.927 117 N HA 0.620 5.357 4.740 -0.004 0.000 0.248 117 N C -1.428 174.182 175.510 0.165 0.000 1.443 117 N CA -0.796 52.326 53.050 0.120 0.000 0.870 117 N CB 1.003 39.569 38.487 0.131 0.000 1.444 117 N HN 0.927 nan 8.380 nan 0.000 0.519 118 A N -0.366 122.568 122.820 0.190 0.000 2.309 118 A HA 0.883 5.201 4.320 -0.004 0.000 0.298 118 A C -0.354 177.359 177.584 0.214 0.000 1.165 118 A CA -0.039 52.109 52.037 0.185 0.000 0.821 118 A CB -0.020 19.085 19.000 0.174 0.000 1.102 118 A HN 1.131 nan 8.150 nan 0.000 0.500 119 A N 1.446 124.375 122.820 0.182 0.000 2.539 119 A HA 0.789 5.107 4.320 -0.004 0.000 0.296 119 A C 0.154 177.795 177.584 0.094 0.000 1.073 119 A CA -0.078 52.049 52.037 0.151 0.000 0.700 119 A CB 1.190 20.299 19.000 0.181 0.000 1.296 119 A HN 1.816 nan 8.150 nan 0.000 0.405 120 G N -0.008 108.829 108.800 0.062 0.000 2.390 120 G HA2 0.501 4.459 3.960 -0.004 0.000 0.270 120 G HA3 0.501 4.459 3.960 -0.004 0.000 0.270 120 G C 0.371 175.271 174.900 -0.000 0.000 1.211 120 G CA 0.231 45.350 45.100 0.033 0.000 0.842 120 G HN 1.291 nan 8.290 nan 0.000 0.519 121 G N 1.198 109.990 108.800 -0.013 0.000 2.391 121 G HA2 0.397 4.355 3.960 -0.004 0.000 0.305 121 G HA3 0.397 4.355 3.960 -0.004 0.000 0.305 121 G C 0.838 175.720 174.900 -0.030 0.000 1.072 121 G CA -0.497 44.586 45.100 -0.029 0.000 1.016 121 G HN 0.526 nan 8.290 nan 0.000 0.418 122 L N 2.503 123.709 121.223 -0.028 0.000 2.130 122 L HA 0.095 4.433 4.340 -0.004 0.000 0.200 122 L C 1.646 178.504 176.870 -0.020 0.000 1.075 122 L CA -0.131 54.695 54.840 -0.023 0.000 0.768 122 L CB -0.293 41.753 42.059 -0.021 0.000 0.933 122 L HN 0.439 nan 8.230 nan 0.000 0.451 123 N N 1.504 120.192 118.700 -0.020 0.000 2.294 123 N HA -0.131 4.607 4.740 -0.004 0.000 0.263 123 N C 0.697 176.190 175.510 -0.028 0.000 1.281 123 N CA 0.334 53.374 53.050 -0.018 0.000 0.846 123 N CB 0.717 39.193 38.487 -0.018 0.000 1.061 123 N HN 0.099 nan 8.380 nan 0.000 0.478 124 R N 1.692 122.182 120.500 -0.015 0.000 2.307 124 R HA -0.039 4.298 4.340 -0.004 0.000 0.199 124 R C 1.603 177.893 176.300 -0.016 0.000 1.000 124 R CA 0.566 56.657 56.100 -0.016 0.000 1.023 124 R CB -0.444 29.852 30.300 -0.007 0.000 0.908 124 R HN 0.695 nan 8.270 nan 0.000 0.473 125 S N -0.417 115.276 115.700 -0.012 0.000 2.528 125 S HA 0.109 4.576 4.470 -0.004 0.000 0.219 125 S C 1.038 175.613 174.600 -0.041 0.000 0.985 125 S CA -0.219 57.982 58.200 0.003 0.000 0.914 125 S CB -0.054 63.176 63.200 0.050 0.000 0.776 125 S HN 0.074 nan 8.310 nan 0.000 0.526 126 L N 1.812 122.969 121.223 -0.110 0.000 2.439 126 L HA 0.385 4.723 4.340 -0.004 0.000 0.269 126 L C 0.328 177.129 176.870 -0.116 0.000 1.179 126 L CA -0.124 54.596 54.840 -0.200 0.000 0.828 126 L CB 0.585 42.523 42.059 -0.203 0.000 1.106 126 L HN 0.143 nan 8.230 nan 0.000 0.467 127 K N 1.812 122.140 120.400 -0.120 0.000 2.281 127 K HA 0.458 4.775 4.320 -0.004 0.000 0.242 127 K C -1.053 175.494 176.600 -0.089 0.000 0.971 127 K CA -1.216 55.024 56.287 -0.078 0.000 0.834 127 K CB 2.051 34.519 32.500 -0.053 0.000 1.181 127 K HN 0.184 nan 8.250 nan 0.000 0.435 128 L N 1.446 122.625 121.223 -0.073 0.000 2.540 128 L HA 0.060 4.398 4.340 -0.004 0.000 0.276 128 L C 1.177 177.988 176.870 -0.099 0.000 1.212 128 L CA 1.985 56.781 54.840 -0.073 0.000 0.893 128 L CB -0.014 42.009 42.059 -0.061 0.000 1.138 128 L HN 1.006 nan 8.230 nan 0.000 0.491 129 G N 2.139 110.871 108.800 -0.114 0.000 2.195 129 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.246 129 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.246 129 G C 0.247 174.934 174.900 -0.355 0.000 0.984 129 G CA 0.060 45.045 45.100 -0.192 0.000 0.633 129 G HN 0.602 nan 8.290 nan 0.000 0.525 130 D N 0.093 120.347 120.400 -0.244 0.000 2.400 130 D HA 0.462 5.099 4.640 -0.004 0.000 0.238 130 D C 0.453 176.653 176.300 -0.167 0.000 1.157 130 D CA 0.323 54.181 54.000 -0.237 0.000 0.889 130 D CB 0.182 40.894 40.800 -0.147 0.000 1.199 130 D HN 0.222 nan 8.370 nan 0.000 0.436 131 F N 0.511 120.563 119.950 0.170 0.000 2.404 131 F HA 0.324 4.849 4.527 -0.003 0.000 0.354 131 F C 0.232 176.195 175.800 0.272 0.000 1.122 131 F CA -0.979 57.172 58.000 0.252 0.000 1.080 131 F CB 1.151 40.346 39.000 0.324 0.000 1.131 131 F HN -0.127 nan 8.300 nan 0.000 0.471 132 V N 5.830 125.984 119.914 0.401 0.000 2.293 132 V HA 0.252 4.370 4.120 -0.004 0.000 0.275 132 V C 0.287 176.523 176.094 0.236 0.000 1.021 132 V CA -0.752 61.721 62.300 0.287 0.000 0.815 132 V CB 0.813 32.737 31.823 0.168 0.000 1.025 132 V HN 0.584 nan 8.190 nan 0.000 0.448 133 I N 5.162 125.890 120.570 0.264 0.000 2.668 133 I HA -0.001 4.167 4.170 -0.004 0.000 0.285 133 I C 0.033 176.143 176.117 -0.010 0.000 1.168 133 I CA -0.035 61.332 61.300 0.113 0.000 1.424 133 I CB 0.543 38.693 38.000 0.250 0.000 1.377 133 I HN 0.372 nan 8.210 nan 0.000 0.560 134 L N 8.366 129.466 121.223 -0.205 0.000 2.418 134 L HA 0.050 4.387 4.340 -0.004 0.000 0.274 134 L C 1.328 177.947 176.870 -0.418 0.000 1.135 134 L CA 0.604 55.189 54.840 -0.426 0.000 0.870 134 L CB 0.306 41.834 42.059 -0.884 0.000 1.154 134 L HN 0.599 nan 8.230 nan 0.000 0.462 135 K N 0.028 120.296 120.400 -0.219 0.000 2.360 135 K HA 0.330 4.648 4.320 -0.004 0.000 0.196 135 K C -0.071 176.546 176.600 0.028 0.000 1.049 135 K CA -0.164 56.104 56.287 -0.033 0.000 1.049 135 K CB 0.767 33.295 32.500 0.048 0.000 0.881 135 K HN 0.438 nan 8.250 nan 0.000 0.542 136 D N 0.095 120.438 120.400 -0.095 0.000 2.671 136 D HA 0.221 4.858 4.640 -0.004 0.000 0.273 136 D C -1.729 174.618 176.300 0.078 0.000 1.264 136 D CA -0.548 53.486 54.000 0.056 0.000 0.788 136 D CB 1.551 42.384 40.800 0.055 0.000 1.324 136 D HN 0.320 nan 8.370 nan 0.000 0.424 137 H N -1.375 117.826 119.070 0.218 0.000 2.977 137 H HA 0.764 5.317 4.556 -0.004 0.000 0.350 137 H C -1.125 174.326 175.328 0.204 0.000 1.238 137 H CA -0.838 55.344 56.048 0.223 0.000 1.124 137 H CB 0.865 30.798 29.762 0.285 0.000 1.866 137 H HN 0.224 nan 8.280 nan 0.000 0.550 138 I N 2.225 123.077 120.570 0.471 0.000 2.439 138 I HA 0.124 4.292 4.170 -0.004 0.000 0.283 138 I C -1.206 175.156 176.117 0.409 0.000 1.023 138 I CA -0.563 60.962 61.300 0.374 0.000 1.100 138 I CB 1.430 39.552 38.000 0.204 0.000 1.238 138 I HN 0.646 nan 8.210 nan 0.000 0.445 139 Y N 7.208 127.668 120.300 0.266 0.000 2.821 139 Y HA 0.299 4.846 4.550 -0.005 0.000 0.331 139 Y C 0.944 176.903 175.900 0.098 0.000 1.251 139 Y CA -0.679 57.498 58.100 0.129 0.000 1.494 139 Y CB 0.585 39.106 38.460 0.100 0.000 1.493 139 Y HN 0.650 nan 8.280 nan 0.000 0.496 140 L N 4.827 126.162 121.223 0.186 0.000 2.042 140 L HA -0.161 4.176 4.340 -0.004 0.000 0.210 140 L C -0.720 176.112 176.870 -0.063 0.000 1.076 140 L CA 1.077 55.950 54.840 0.054 0.000 0.749 140 L CB -1.682 40.414 42.059 0.060 0.000 0.893 140 L HN 0.466 nan 8.230 nan 0.000 0.432 141 P HA -0.151 nan 4.420 nan 0.000 0.215 141 P C 1.597 178.619 177.300 -0.462 0.000 1.153 141 P CA 1.748 64.719 63.100 -0.214 0.000 0.853 141 P CB -0.194 31.439 31.700 -0.112 0.000 0.788 142 G N -0.275 107.911 108.800 -1.024 0.000 2.418 142 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.217 142 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.217 142 G C 1.465 176.182 174.900 -0.304 0.000 1.158 142 G CA 0.485 45.040 45.100 -0.907 0.000 0.771 142 G HN 0.225 nan 8.290 nan 0.000 0.545 143 L N 0.866 121.985 121.223 -0.173 0.000 2.141 143 L HA 0.103 4.440 4.340 -0.004 0.000 0.209 143 L C 2.441 179.276 176.870 -0.057 0.000 1.094 143 L CA 0.333 55.141 54.840 -0.053 0.000 0.763 143 L CB -0.817 41.243 42.059 0.001 0.000 0.908 143 L HN 0.304 nan 8.230 nan 0.000 0.437 144 G N -0.386 108.363 108.800 -0.085 0.000 2.468 144 G HA2 0.162 4.119 3.960 -0.004 0.000 0.264 144 G HA3 0.162 4.119 3.960 -0.004 0.000 0.264 144 G C 0.281 175.135 174.900 -0.077 0.000 1.460 144 G CA -0.507 44.553 45.100 -0.066 0.000 1.060 144 G HN 0.121 nan 8.290 nan 0.000 0.543 145 L N 0.144 121.329 121.223 -0.063 0.000 2.984 145 L HA 0.287 4.624 4.340 -0.004 0.000 0.246 145 L C 0.646 177.476 176.870 -0.067 0.000 1.268 145 L CA 0.024 54.832 54.840 -0.054 0.000 1.054 145 L CB -0.107 41.935 42.059 -0.029 0.000 1.393 145 L HN 0.436 nan 8.230 nan 0.000 0.532 146 N N -0.517 118.117 118.700 -0.110 0.000 2.351 146 N HA 0.068 4.806 4.740 -0.004 0.000 0.254 146 N C 0.052 175.463 175.510 -0.166 0.000 1.241 146 N CA -0.247 52.740 53.050 -0.105 0.000 0.883 146 N CB 0.386 38.825 38.487 -0.079 0.000 1.202 146 N HN 0.172 nan 8.380 nan 0.000 0.512 147 N N 1.702 120.285 118.700 -0.195 0.000 2.492 147 N HA 0.011 4.748 4.740 -0.004 0.000 0.262 147 N C 1.044 176.566 175.510 0.021 0.000 1.202 147 N CA 0.134 53.097 53.050 -0.145 0.000 0.926 147 N CB 0.893 39.339 38.487 -0.068 0.000 1.078 147 N HN 0.277 nan 8.380 nan 0.000 0.454 148 I N 3.660 124.319 120.570 0.149 0.000 2.530 148 I HA -0.203 3.964 4.170 -0.004 0.000 0.257 148 I C 1.268 177.367 176.117 -0.029 0.000 1.179 148 I CA 1.035 62.369 61.300 0.056 0.000 1.440 148 I CB 0.254 38.286 38.000 0.054 0.000 1.087 148 I HN 0.585 nan 8.210 nan 0.000 0.440 149 L N 0.199 121.404 121.223 -0.029 0.000 2.592 149 L HA 0.132 4.469 4.340 -0.004 0.000 0.227 149 L C 0.574 177.399 176.870 -0.074 0.000 1.127 149 L CA -0.418 54.361 54.840 -0.102 0.000 0.884 149 L CB 0.126 42.105 42.059 -0.133 0.000 1.065 149 L HN -0.093 nan 8.230 nan 0.000 0.457 150 V N 1.140 121.028 119.914 -0.042 0.000 2.694 150 V HA 0.396 4.514 4.120 -0.004 0.000 0.306 150 V C 0.901 176.969 176.094 -0.044 0.000 1.054 150 V CA 0.769 63.048 62.300 -0.035 0.000 1.161 150 V CB 0.028 31.835 31.823 -0.027 0.000 0.916 150 V HN 0.549 nan 8.190 nan 0.000 0.490 151 G N 5.799 114.576 108.800 -0.039 0.000 2.462 151 G HA2 0.001 3.958 3.960 -0.004 0.000 0.685 151 G HA3 0.001 3.958 3.960 -0.004 0.000 0.685 151 G C -3.035 171.838 174.900 -0.045 0.000 1.295 151 G CA -0.966 44.111 45.100 -0.038 0.000 0.941 151 G HN 0.687 nan 8.290 nan 0.000 0.554 152 P HA 0.228 nan 4.420 nan 0.000 0.262 152 P C 0.046 177.322 177.300 -0.039 0.000 1.182 152 P CA -0.033 63.045 63.100 -0.035 0.000 0.761 152 P CB 0.359 32.046 31.700 -0.023 0.000 0.795 153 N N 2.608 121.282 118.700 -0.044 0.000 2.497 153 N HA -0.007 4.730 4.740 -0.004 0.000 0.268 153 N C -0.293 175.238 175.510 0.035 0.000 1.171 153 N CA -0.027 53.011 53.050 -0.020 0.000 0.948 153 N CB 0.247 38.715 38.487 -0.031 0.000 1.069 153 N HN 0.158 nan 8.380 nan 0.000 0.460 154 Q N 2.769 122.628 119.800 0.099 0.000 2.472 154 Q HA 0.060 4.397 4.340 -0.004 0.000 0.227 154 Q C 0.302 176.423 176.000 0.201 0.000 1.156 154 Q CA -0.097 55.810 55.803 0.174 0.000 0.924 154 Q CB 0.724 29.640 28.738 0.296 0.000 1.354 154 Q HN 0.687 nan 8.270 nan 0.000 0.525 155 E N 1.407 121.650 120.200 0.072 0.000 2.204 155 E HA -0.152 4.196 4.350 -0.004 0.000 0.195 155 E C 1.476 178.043 176.600 -0.056 0.000 0.990 155 E CA 0.959 57.368 56.400 0.014 0.000 0.821 155 E CB 0.146 29.834 29.700 -0.020 0.000 0.750 155 E HN 0.601 nan 8.360 nan 0.000 0.477 156 A N 0.466 123.205 122.820 -0.134 0.000 1.978 156 A HA -0.169 4.148 4.320 -0.004 0.000 0.220 156 A C 1.766 179.069 177.584 -0.468 0.000 1.170 156 A CA 1.297 53.116 52.037 -0.363 0.000 0.636 156 A CB -0.533 18.116 19.000 -0.585 0.000 0.810 156 A HN 0.162 nan 8.150 nan 0.000 0.448 157 F N -1.569 118.378 119.950 -0.006 0.000 2.582 157 F HA 0.427 4.952 4.527 -0.004 0.000 0.290 157 F C 1.445 177.121 175.800 -0.207 0.000 1.115 157 F CA 0.634 58.621 58.000 -0.021 0.000 1.445 157 F CB 0.119 39.175 39.000 0.094 0.000 1.126 157 F HN 0.403 nan 8.300 nan 0.000 0.574 158 G N -1.201 107.495 108.800 -0.172 0.000 2.340 158 G HA2 0.351 4.308 3.960 -0.004 0.000 0.299 158 G HA3 0.351 4.308 3.960 -0.004 0.000 0.299 158 G C -1.366 173.351 174.900 -0.305 0.000 1.291 158 G CA -0.582 44.151 45.100 -0.613 0.000 0.841 158 G HN -0.147 nan 8.290 nan 0.000 0.500 159 T N -1.190 113.215 114.554 -0.248 0.000 2.874 159 T HA 0.419 4.767 4.350 -0.004 0.000 0.281 159 T C 1.704 176.430 174.700 0.044 0.000 0.994 159 T CA -0.054 62.018 62.100 -0.046 0.000 1.015 159 T CB 1.367 70.221 68.868 -0.023 0.000 1.028 159 T HN 0.645 nan 8.240 nan 0.000 0.523 160 R N 1.177 121.617 120.500 -0.101 0.000 2.073 160 R HA 0.070 4.407 4.340 -0.004 0.000 0.234 160 R C -0.080 175.940 176.300 -0.466 0.000 1.134 160 R CA 1.698 57.573 56.100 -0.374 0.000 0.952 160 R CB -0.322 29.560 30.300 -0.697 0.000 0.850 160 R HN 0.553 nan 8.270 nan 0.000 0.433 161 F N 2.591 122.591 119.950 0.085 0.000 2.366 161 F HA 0.415 4.939 4.527 -0.004 0.000 0.357 161 F C -1.984 173.864 175.800 0.080 0.000 1.107 161 F CA -2.987 55.058 58.000 0.075 0.000 1.208 161 F CB 0.948 39.979 39.000 0.050 0.000 1.464 161 F HN -0.001 nan 8.300 nan 0.000 0.501 162 P HA 0.287 nan 4.420 nan 0.000 0.271 162 P C -0.370 177.018 177.300 0.147 0.000 1.216 162 P CA -0.101 63.102 63.100 0.173 0.000 0.771 162 P CB 1.326 33.148 31.700 0.205 0.000 0.864 163 A N 3.417 126.298 122.820 0.101 0.000 2.340 163 A HA 0.404 4.722 4.320 -0.004 0.000 0.268 163 A C 0.551 178.164 177.584 0.049 0.000 1.100 163 A CA -0.534 51.546 52.037 0.071 0.000 0.803 163 A CB 0.022 19.052 19.000 0.049 0.000 1.043 163 A HN 0.624 nan 8.150 nan 0.000 0.488 164 L N 2.331 123.574 121.223 0.033 0.000 3.209 164 L HA 0.088 4.426 4.340 -0.004 0.000 0.279 164 L C 1.567 178.421 176.870 -0.027 0.000 1.301 164 L CA 0.249 55.085 54.840 -0.006 0.000 1.004 164 L CB 0.182 42.239 42.059 -0.003 0.000 1.402 164 L HN 0.896 nan 8.230 nan 0.000 0.577 165 S N -0.638 115.059 115.700 -0.006 0.000 2.356 165 S HA -0.140 4.328 4.470 -0.004 0.000 0.223 165 S C 1.269 175.872 174.600 0.005 0.000 1.032 165 S CA 1.196 59.398 58.200 0.002 0.000 1.005 165 S CB -0.217 62.989 63.200 0.010 0.000 0.867 165 S HN 0.498 nan 8.310 nan 0.000 0.449 166 N N 0.823 119.521 118.700 -0.004 0.000 2.660 166 N HA 0.569 5.306 4.740 -0.004 0.000 0.316 166 N C 0.710 176.199 175.510 -0.035 0.000 1.774 166 N CA 0.269 53.323 53.050 0.006 0.000 0.946 166 N CB 0.333 38.827 38.487 0.011 0.000 1.322 166 N HN 0.309 nan 8.380 nan 0.000 0.492 167 A N -0.056 122.707 122.820 -0.095 0.000 1.902 167 A HA -0.090 4.228 4.320 -0.004 0.000 0.217 167 A C 0.090 177.409 177.584 -0.442 0.000 1.181 167 A CA 1.154 53.017 52.037 -0.289 0.000 0.623 167 A CB -0.524 18.226 19.000 -0.417 0.000 0.818 167 A HN 0.464 nan 8.150 nan 0.000 0.443 168 Y N 1.129 121.440 120.300 0.019 0.000 2.676 168 Y HA 0.235 4.783 4.550 -0.004 0.000 0.338 168 Y C 0.189 176.118 175.900 0.050 0.000 1.057 168 Y CA -1.246 56.875 58.100 0.035 0.000 1.314 168 Y CB 0.176 38.654 38.460 0.030 0.000 1.164 168 Y HN 0.266 nan 8.280 nan 0.000 0.509 169 D N 4.003 124.475 120.400 0.119 0.000 2.662 169 D HA -0.116 4.522 4.640 -0.004 0.000 0.233 169 D C 1.260 177.621 176.300 0.101 0.000 1.129 169 D CA 0.277 54.325 54.000 0.079 0.000 0.851 169 D CB 0.835 41.663 40.800 0.047 0.000 1.152 169 D HN 0.778 nan 8.370 nan 0.000 0.507 170 R N 3.235 123.780 120.500 0.075 0.000 2.148 170 R HA -0.113 4.225 4.340 -0.004 0.000 0.227 170 R C 0.777 177.105 176.300 0.047 0.000 1.103 170 R CA 0.851 56.995 56.100 0.072 0.000 0.983 170 R CB 0.058 30.392 30.300 0.057 0.000 0.874 170 R HN 0.329 nan 8.270 nan 0.000 0.451 171 D N 1.318 121.732 120.400 0.023 0.000 2.194 171 D HA -0.038 4.600 4.640 -0.004 0.000 0.204 171 D C 2.121 178.401 176.300 -0.034 0.000 0.964 171 D CA 0.877 54.875 54.000 -0.004 0.000 0.846 171 D CB 0.021 40.813 40.800 -0.013 0.000 0.962 171 D HN 0.258 nan 8.370 nan 0.000 0.490 172 L N 0.502 121.704 121.223 -0.035 0.000 2.093 172 L HA -0.090 4.247 4.340 -0.004 0.000 0.208 172 L C 2.580 179.375 176.870 -0.125 0.000 1.085 172 L CA 0.932 55.696 54.840 -0.126 0.000 0.755 172 L CB -0.201 41.807 42.059 -0.085 0.000 0.904 172 L HN -0.085 nan 8.230 nan 0.000 0.435 173 R N 0.129 120.668 120.500 0.066 0.000 2.081 173 R HA -0.177 4.161 4.340 -0.004 0.000 0.235 173 R C 2.344 178.694 176.300 0.083 0.000 1.131 173 R CA 1.264 57.458 56.100 0.157 0.000 0.960 173 R CB -0.260 30.155 30.300 0.191 0.000 0.856 173 R HN 0.221 nan 8.270 nan 0.000 0.436 174 K N 0.804 121.229 120.400 0.041 0.000 2.063 174 K HA -0.173 4.144 4.320 -0.004 0.000 0.208 174 K C 2.034 178.633 176.600 -0.002 0.000 1.048 174 K CA 1.225 57.527 56.287 0.026 0.000 0.928 174 K CB -0.108 32.400 32.500 0.013 0.000 0.713 174 K HN 0.046 nan 8.250 nan 0.000 0.442 175 L N 0.920 122.109 121.223 -0.056 0.000 2.046 175 L HA -0.080 4.258 4.340 -0.004 0.000 0.208 175 L C 2.181 179.001 176.870 -0.083 0.000 1.077 175 L CA 2.021 56.806 54.840 -0.091 0.000 0.747 175 L CB -0.641 41.324 42.059 -0.157 0.000 0.896 175 L HN 0.197 nan 8.230 nan 0.000 0.432 176 A N -1.119 121.615 122.820 -0.142 0.000 1.902 176 A HA -0.136 4.181 4.320 -0.004 0.000 0.217 176 A C 2.255 180.058 177.584 0.365 0.000 1.181 176 A CA 1.965 53.986 52.037 -0.028 0.000 0.623 176 A CB -1.088 17.775 19.000 -0.228 0.000 0.818 176 A HN 0.306 nan 8.150 nan 0.000 0.443 177 V N -0.182 119.872 119.914 0.233 0.000 2.295 177 V HA -0.278 3.839 4.120 -0.004 0.000 0.246 177 V C 2.750 178.874 176.094 0.051 0.000 1.049 177 V CA 2.361 64.759 62.300 0.163 0.000 1.024 177 V CB -0.747 31.141 31.823 0.108 0.000 0.648 177 V HN 0.706 nan 8.190 nan 0.000 0.447 178 Q N 0.161 119.980 119.800 0.032 0.000 2.096 178 Q HA -0.167 4.170 4.340 -0.004 0.000 0.204 178 Q C 2.031 178.015 176.000 -0.026 0.000 0.982 178 Q CA 2.197 57.994 55.803 -0.011 0.000 0.850 178 Q CB -0.575 28.156 28.738 -0.012 0.000 0.901 178 Q HN 0.463 nan 8.270 nan 0.000 0.422 179 V N 0.533 120.466 119.914 0.032 0.000 2.427 179 V HA -0.235 3.882 4.120 -0.004 0.000 0.248 179 V C 2.250 178.267 176.094 -0.129 0.000 1.051 179 V CA 1.667 63.997 62.300 0.050 0.000 1.048 179 V CB -1.220 30.718 31.823 0.192 0.000 0.666 179 V HN 0.514 nan 8.190 nan 0.000 0.456 180 A N -0.460 122.202 122.820 -0.264 0.000 1.902 180 A HA -0.183 4.134 4.320 -0.004 0.000 0.217 180 A C 2.217 179.331 177.584 -0.785 0.000 1.181 180 A CA 1.550 52.951 52.037 -1.059 0.000 0.623 180 A CB -0.403 18.077 19.000 -0.867 0.000 0.818 180 A HN 0.505 nan 8.150 nan 0.000 0.443 181 E N 0.314 120.296 120.200 -0.364 0.000 2.058 181 E HA -0.204 4.143 4.350 -0.004 0.000 0.194 181 E C 1.884 178.369 176.600 -0.191 0.000 0.997 181 E CA 1.587 57.848 56.400 -0.231 0.000 0.801 181 E CB -0.466 29.159 29.700 -0.126 0.000 0.746 181 E HN 0.797 nan 8.360 nan 0.000 0.450 182 E N 0.316 120.423 120.200 -0.155 0.000 2.204 182 E HA -0.120 4.227 4.350 -0.004 0.000 0.194 182 E C 1.146 177.700 176.600 -0.077 0.000 0.989 182 E CA 0.743 57.091 56.400 -0.088 0.000 0.824 182 E CB -0.187 29.483 29.700 -0.049 0.000 0.756 182 E HN 0.218 nan 8.360 nan 0.000 0.477 183 N N -0.857 117.756 118.700 -0.144 0.000 2.230 183 N HA 0.112 4.849 4.740 -0.004 0.000 0.202 183 N C 0.476 175.999 175.510 0.022 0.000 1.119 183 N CA 0.458 53.493 53.050 -0.025 0.000 0.851 183 N CB 1.522 40.075 38.487 0.111 0.000 0.990 183 N HN 0.195 nan 8.380 nan 0.000 0.497 184 G N 0.885 109.624 108.800 -0.101 0.000 2.141 184 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.242 184 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.242 184 G C 0.189 175.130 174.900 0.068 0.000 0.982 184 G CA 0.360 45.457 45.100 -0.005 0.000 0.662 184 G HN 0.461 nan 8.290 nan 0.000 0.527 185 F N -1.059 118.858 119.950 -0.055 0.000 2.835 185 F HA 0.610 5.134 4.527 -0.004 0.000 0.342 185 F C 1.339 177.075 175.800 -0.107 0.000 1.202 185 F CA -0.317 57.639 58.000 -0.073 0.000 1.240 185 F CB -0.093 38.870 39.000 -0.061 0.000 1.005 185 F HN 0.076 nan 8.300 nan 0.000 0.507 186 G N 1.873 110.523 108.800 -0.251 0.000 2.448 186 G HA2 -0.320 3.638 3.960 -0.004 0.000 0.219 186 G HA3 -0.320 3.638 3.960 -0.004 0.000 0.219 186 G C 1.580 176.414 174.900 -0.110 0.000 1.127 186 G CA 1.030 46.004 45.100 -0.210 0.000 0.766 186 G HN 0.564 nan 8.290 nan 0.000 0.552 187 N N 0.903 119.566 118.700 -0.061 0.000 2.364 187 N HA -0.059 4.679 4.740 -0.004 0.000 0.183 187 N C 1.945 177.441 175.510 -0.024 0.000 1.022 187 N CA 0.713 53.731 53.050 -0.052 0.000 0.883 187 N CB -0.381 38.094 38.487 -0.018 0.000 0.965 187 N HN 0.382 nan 8.380 nan 0.000 0.438 188 L N 0.696 121.935 121.223 0.027 0.000 2.492 188 L HA 0.184 4.521 4.340 -0.004 0.000 0.223 188 L C 0.256 177.220 176.870 0.157 0.000 1.132 188 L CA 0.003 54.870 54.840 0.045 0.000 0.850 188 L CB 0.267 42.300 42.059 -0.043 0.000 0.966 188 L HN -0.069 nan 8.230 nan 0.000 0.454 189 V N 0.265 120.237 119.914 0.097 0.000 2.370 189 V HA 0.305 4.423 4.120 -0.004 0.000 0.279 189 V C -0.144 175.979 176.094 0.048 0.000 1.029 189 V CA -0.585 61.822 62.300 0.179 0.000 0.870 189 V CB 1.075 32.938 31.823 0.068 0.000 0.984 189 V HN 0.163 nan 8.190 nan 0.000 0.451 190 H N 3.313 122.483 119.070 0.167 0.000 2.797 190 H HA 0.607 5.161 4.556 -0.004 0.000 0.362 190 H C -1.085 174.339 175.328 0.159 0.000 1.183 190 H CA -0.924 55.201 56.048 0.130 0.000 1.197 190 H CB 2.571 32.392 29.762 0.098 0.000 1.835 190 H HN 0.553 nan 8.280 nan 0.000 0.567 191 Q N 0.275 120.223 119.800 0.245 0.000 2.365 191 Q HA 0.599 4.937 4.340 -0.004 0.000 0.269 191 Q C -0.546 175.536 176.000 0.137 0.000 1.061 191 Q CA -1.054 54.854 55.803 0.174 0.000 0.816 191 Q CB 3.289 32.108 28.738 0.136 0.000 1.325 191 Q HN 0.865 nan 8.270 nan 0.000 0.446 192 G N -0.006 108.849 108.800 0.092 0.000 2.600 192 G HA2 0.467 4.424 3.960 -0.004 0.000 0.293 192 G HA3 0.467 4.424 3.960 -0.004 0.000 0.293 192 G C -1.535 173.391 174.900 0.044 0.000 1.408 192 G CA -0.529 44.614 45.100 0.072 0.000 0.782 192 G HN 0.335 nan 8.290 nan 0.000 0.482 193 V N 0.732 120.681 119.914 0.059 0.000 2.432 193 V HA 0.419 4.536 4.120 -0.004 0.000 0.275 193 V C -0.685 175.482 176.094 0.123 0.000 1.043 193 V CA -0.509 61.837 62.300 0.077 0.000 0.925 193 V CB 0.959 32.826 31.823 0.074 0.000 0.985 193 V HN 0.648 nan 8.190 nan 0.000 0.466 194 Y N 4.958 125.266 120.300 0.014 0.000 2.330 194 Y HA 0.667 5.215 4.550 -0.003 0.000 0.336 194 Y C -0.353 175.603 175.900 0.094 0.000 1.036 194 Y CA -0.660 57.461 58.100 0.036 0.000 1.125 194 Y CB 1.791 40.248 38.460 -0.005 0.000 1.194 194 Y HN 0.442 nan 8.280 nan 0.000 0.469 195 V N 8.709 128.496 119.914 -0.211 0.000 2.495 195 V HA 0.426 4.543 4.120 -0.004 0.000 0.298 195 V C -0.724 175.223 176.094 -0.245 0.000 1.031 195 V CA -0.962 61.295 62.300 -0.072 0.000 0.871 195 V CB 1.516 33.321 31.823 -0.030 0.000 0.988 195 V HN 0.962 nan 8.190 nan 0.000 0.432 196 M N 6.359 126.001 119.600 0.070 0.000 2.105 196 M HA 0.419 4.896 4.480 -0.004 0.000 0.350 196 M C -0.318 176.036 176.300 0.089 0.000 1.308 196 M CA -0.178 55.205 55.300 0.138 0.000 1.108 196 M CB 0.406 33.196 32.600 0.318 0.000 1.622 196 M HN 0.832 nan 8.290 nan 0.000 0.468 197 N N 3.745 122.470 118.700 0.040 0.000 2.422 197 N HA 0.335 5.073 4.740 -0.004 0.000 0.266 197 N C 0.942 176.504 175.510 0.087 0.000 1.007 197 N CA 0.098 53.173 53.050 0.043 0.000 0.941 197 N CB 1.514 40.000 38.487 -0.001 0.000 1.115 197 N HN 0.773 nan 8.380 nan 0.000 0.492 198 G N 2.525 111.381 108.800 0.094 0.000 2.469 198 G HA2 0.123 4.080 3.960 -0.004 0.000 0.220 198 G HA3 0.123 4.080 3.960 -0.004 0.000 0.220 198 G C 0.826 175.811 174.900 0.142 0.000 1.136 198 G CA 0.705 45.882 45.100 0.127 0.000 0.759 198 G HN 1.185 nan 8.290 nan 0.000 0.562 199 G N -0.283 108.544 108.800 0.046 0.000 2.681 199 G HA2 -0.054 3.904 3.960 -0.004 0.000 0.220 199 G HA3 -0.054 3.904 3.960 -0.004 0.000 0.220 199 G C -1.297 173.575 174.900 -0.047 0.000 1.353 199 G CA 0.136 45.202 45.100 -0.057 0.000 0.872 199 G HN 0.475 nan 8.290 nan 0.000 0.557 200 P HA 0.306 nan 4.420 nan 0.000 0.262 200 P C 0.521 177.567 177.300 -0.424 0.000 1.304 200 P CA 0.001 62.827 63.100 -0.457 0.000 0.859 200 P CB -0.067 31.292 31.700 -0.569 0.000 1.310 201 C N 0.875 120.029 119.300 -0.244 0.000 2.653 201 C HA 0.154 4.611 4.460 -0.004 0.000 0.421 201 C C 1.093 175.957 174.990 -0.210 0.000 1.334 201 C CA -0.240 58.668 59.018 -0.182 0.000 1.885 201 C CB -1.423 26.273 27.740 -0.073 0.000 2.645 201 C HN 0.252 nan 8.230 nan 0.000 0.601 202 Y N 1.075 121.326 120.300 -0.083 0.000 2.459 202 Y HA 0.128 4.676 4.550 -0.003 0.000 0.349 202 Y C 1.016 176.889 175.900 -0.044 0.000 1.266 202 Y CA 0.286 58.350 58.100 -0.059 0.000 1.483 202 Y CB 0.452 38.884 38.460 -0.047 0.000 1.362 202 Y HN 0.592 nan 8.280 nan 0.000 0.628 203 E N 0.373 120.668 120.200 0.158 0.000 2.313 203 E HA 0.162 4.510 4.350 -0.004 0.000 0.276 203 E C -0.096 176.536 176.600 0.053 0.000 1.031 203 E CA -0.459 55.982 56.400 0.068 0.000 0.857 203 E CB 0.519 30.247 29.700 0.046 0.000 1.040 203 E HN 0.509 nan 8.360 nan 0.000 0.408 204 T N 0.115 114.688 114.554 0.030 0.000 2.813 204 T HA 0.130 4.477 4.350 -0.004 0.000 0.297 204 T C -1.728 172.978 174.700 0.010 0.000 1.036 204 T CA -1.521 60.590 62.100 0.018 0.000 1.044 204 T CB 0.738 69.612 68.868 0.011 0.000 0.993 204 T HN 0.137 nan 8.240 nan 0.000 0.535 205 P HA -0.063 nan 4.420 nan 0.000 0.216 205 P C 1.605 178.905 177.300 -0.001 0.000 1.150 205 P CA 1.596 64.695 63.100 -0.002 0.000 0.843 205 P CB -0.309 31.387 31.700 -0.006 0.000 0.787 206 A N -0.315 122.506 122.820 0.001 0.000 1.929 206 A HA -0.194 4.123 4.320 -0.004 0.000 0.216 206 A C 2.142 179.727 177.584 0.003 0.000 1.176 206 A CA 1.474 53.512 52.037 0.002 0.000 0.628 206 A CB -1.085 17.916 19.000 0.002 0.000 0.816 206 A HN 0.164 nan 8.150 nan 0.000 0.444 207 E N -0.801 119.402 120.200 0.005 0.000 2.072 207 E HA -0.171 4.177 4.350 -0.004 0.000 0.191 207 E C 2.037 178.639 176.600 0.003 0.000 0.985 207 E CA 1.313 57.716 56.400 0.005 0.000 0.801 207 E CB -0.332 29.373 29.700 0.008 0.000 0.750 207 E HN 0.670 nan 8.360 nan 0.000 0.452 208 C N 0.363 119.664 119.300 0.002 0.000 2.446 208 C HA -0.100 4.358 4.460 -0.004 0.000 0.277 208 C C 2.847 177.836 174.990 -0.002 0.000 1.275 208 C CA 1.052 60.069 59.018 -0.002 0.000 1.727 208 C CB -0.890 26.848 27.740 -0.003 0.000 2.010 208 C HN 0.512 nan 8.230 nan 0.000 0.486 209 T N 0.919 115.472 114.554 -0.001 0.000 2.708 209 T HA -0.261 4.087 4.350 -0.004 0.000 0.266 209 T C 1.835 176.536 174.700 0.002 0.000 1.037 209 T CA 1.853 63.953 62.100 -0.000 0.000 1.146 209 T CB -0.383 68.485 68.868 -0.000 0.000 0.865 209 T HN 0.598 nan 8.240 nan 0.000 0.435 210 M N 0.537 120.139 119.600 0.004 0.000 2.080 210 M HA -0.091 4.386 4.480 -0.004 0.000 0.260 210 M C 2.024 178.329 176.300 0.008 0.000 1.068 210 M CA 1.753 57.057 55.300 0.006 0.000 1.109 210 M CB -0.322 32.282 32.600 0.007 0.000 1.342 210 M HN 0.227 nan 8.290 nan 0.000 0.405 211 L N 0.047 121.273 121.223 0.005 0.000 2.056 211 L HA -0.215 4.123 4.340 -0.004 0.000 0.207 211 L C 2.512 179.385 176.870 0.005 0.000 1.078 211 L CA 0.655 55.498 54.840 0.005 0.000 0.749 211 L CB -0.880 41.175 42.059 -0.006 0.000 0.901 211 L HN 0.387 nan 8.230 nan 0.000 0.433 212 L N 0.389 121.613 121.223 0.002 0.000 2.012 212 L HA -0.228 4.110 4.340 -0.004 0.000 0.210 212 L C 2.163 179.039 176.870 0.009 0.000 1.073 212 L CA 1.876 56.718 54.840 0.003 0.000 0.748 212 L CB -0.783 41.276 42.059 0.000 0.000 0.891 212 L HN 0.258 nan 8.230 nan 0.000 0.431 213 N N -0.842 117.863 118.700 0.009 0.000 2.453 213 N HA -0.100 4.637 4.740 -0.004 0.000 0.183 213 N C 1.700 177.220 175.510 0.016 0.000 1.041 213 N CA 1.268 54.325 53.050 0.012 0.000 0.900 213 N CB -0.248 38.245 38.487 0.010 0.000 0.961 213 N HN 0.476 nan 8.380 nan 0.000 0.443 214 M N -0.942 118.669 119.600 0.018 0.000 2.557 214 M HA 0.067 4.545 4.480 -0.004 0.000 0.259 214 M C 0.819 177.136 176.300 0.029 0.000 1.086 214 M CA 0.720 56.035 55.300 0.025 0.000 1.096 214 M CB 0.229 32.847 32.600 0.029 0.000 1.424 214 M HN 0.235 nan 8.290 nan 0.000 0.488 215 G N 0.112 108.927 108.800 0.026 0.000 2.135 215 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.183 215 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.183 215 G C -0.234 174.686 174.900 0.034 0.000 1.004 215 G CA -0.659 44.459 45.100 0.030 0.000 0.677 215 G HN 0.436 nan 8.290 nan 0.000 0.512 216 C N 0.972 120.288 119.300 0.026 0.000 2.452 216 C HA 0.553 5.011 4.460 -0.004 0.000 0.379 216 C C 1.375 176.372 174.990 0.012 0.000 1.275 216 C CA -0.327 58.704 59.018 0.021 0.000 2.056 216 C CB 1.021 28.764 27.740 0.004 0.000 2.506 216 C HN 0.486 nan 8.230 nan 0.000 0.560 217 D N 0.579 120.990 120.400 0.018 0.000 2.323 217 D HA 0.064 4.702 4.640 -0.004 0.000 0.218 217 D C 0.546 176.844 176.300 -0.005 0.000 0.973 217 D CA 1.208 55.216 54.000 0.013 0.000 0.890 217 D CB 0.499 41.320 40.800 0.034 0.000 1.011 217 D HN 0.546 nan 8.370 nan 0.000 0.499 218 V N -1.603 118.304 119.914 -0.013 0.000 3.078 218 V HA 0.709 4.826 4.120 -0.004 0.000 0.311 218 V C -0.700 175.272 176.094 -0.203 0.000 1.138 218 V CA -1.004 61.267 62.300 -0.049 0.000 1.007 218 V CB 2.656 34.499 31.823 0.034 0.000 1.045 218 V HN -0.176 nan 8.190 nan 0.000 0.432 219 V N 1.806 121.586 119.914 -0.224 0.000 2.709 219 V HA 1.033 5.151 4.120 -0.004 0.000 0.308 219 V C 0.193 176.103 176.094 -0.308 0.000 1.062 219 V CA 0.810 62.904 62.300 -0.344 0.000 0.901 219 V CB 1.403 33.135 31.823 -0.152 0.000 1.003 219 V HN 1.735 nan 8.190 nan 0.000 0.425 220 G N 4.501 113.025 108.800 -0.461 0.000 2.687 220 G HA2 0.513 4.471 3.960 -0.004 0.000 0.291 220 G HA3 0.513 4.471 3.960 -0.004 0.000 0.291 220 G C -0.622 174.345 174.900 0.112 0.000 1.420 220 G CA -0.623 44.457 45.100 -0.034 0.000 0.796 220 G HN 0.693 nan 8.290 nan 0.000 0.485 221 M N 0.971 120.717 119.600 0.243 0.000 2.484 221 M HA 0.307 4.785 4.480 -0.004 0.000 0.307 221 M C 0.589 177.118 176.300 0.382 0.000 1.149 221 M CA -0.251 55.220 55.300 0.285 0.000 0.972 221 M CB 0.677 33.429 32.600 0.254 0.000 1.400 221 M HN 0.533 nan 8.290 nan 0.000 0.508 222 S N -2.298 113.632 115.700 0.384 0.000 2.840 222 S HA 0.720 5.188 4.470 -0.004 0.000 0.307 222 S C 0.489 175.147 174.600 0.097 0.000 1.180 222 S CA 0.233 58.589 58.200 0.260 0.000 0.846 222 S CB 2.067 65.450 63.200 0.304 0.000 1.233 222 S HN 0.237 nan 8.310 nan 0.000 0.548 223 T N 0.746 115.278 114.554 -0.038 0.000 12.862 223 T HA -0.223 4.124 4.350 -0.004 0.000 0.413 223 T C 1.258 175.826 174.700 -0.219 0.000 1.489 223 T CA 1.452 63.458 62.100 -0.157 0.000 2.437 223 T CB -2.203 66.491 68.868 -0.290 0.000 2.763 223 T HN 0.712 nan 8.240 nan 0.000 0.666 224 I N 2.378 122.774 120.570 -0.290 0.000 2.208 224 I HA -0.132 4.035 4.170 -0.004 0.000 0.245 224 I C -0.711 175.066 176.117 -0.567 0.000 1.097 224 I CA 1.970 62.952 61.300 -0.530 0.000 1.363 224 I CB -1.231 36.287 38.000 -0.803 0.000 1.051 224 I HN 0.362 nan 8.210 nan 0.000 0.413 225 P HA -0.159 nan 4.420 nan 0.000 0.215 225 P C 1.320 178.510 177.300 -0.183 0.000 1.153 225 P CA 1.445 64.407 63.100 -0.231 0.000 0.853 225 P CB 0.035 31.698 31.700 -0.062 0.000 0.788 226 E N -0.704 119.398 120.200 -0.164 0.000 2.077 226 E HA -0.114 4.233 4.350 -0.004 0.000 0.193 226 E C 2.032 178.554 176.600 -0.131 0.000 0.989 226 E CA 0.957 57.276 56.400 -0.135 0.000 0.800 226 E CB -1.083 28.551 29.700 -0.110 0.000 0.746 226 E HN -0.028 nan 8.360 nan 0.000 0.452 227 V N 0.396 120.217 119.914 -0.155 0.000 2.332 227 V HA -0.252 3.866 4.120 -0.004 0.000 0.248 227 V C 2.209 178.223 176.094 -0.134 0.000 1.055 227 V CA 1.412 63.620 62.300 -0.152 0.000 1.038 227 V CB -0.413 31.313 31.823 -0.162 0.000 0.651 227 V HN 0.156 nan 8.190 nan 0.000 0.450 228 V N -0.219 119.606 119.914 -0.148 0.000 2.343 228 V HA -0.229 3.889 4.120 -0.004 0.000 0.247 228 V C 2.289 178.365 176.094 -0.029 0.000 1.051 228 V CA 1.731 63.989 62.300 -0.070 0.000 1.036 228 V CB -0.475 31.304 31.823 -0.074 0.000 0.654 228 V HN 0.392 nan 8.190 nan 0.000 0.451 229 I N 0.472 120.998 120.570 -0.073 0.000 2.315 229 I HA -0.172 3.995 4.170 -0.004 0.000 0.248 229 I C 2.676 178.787 176.117 -0.009 0.000 1.117 229 I CA 1.820 63.082 61.300 -0.063 0.000 1.404 229 I CB -1.628 36.291 38.000 -0.135 0.000 1.071 229 I HN 0.305 nan 8.210 nan 0.000 0.419 230 A N 0.881 123.677 122.820 -0.041 0.000 1.877 230 A HA -0.181 4.137 4.320 -0.004 0.000 0.216 230 A C 2.371 179.951 177.584 -0.007 0.000 1.186 230 A CA 1.236 53.256 52.037 -0.030 0.000 0.620 230 A CB -0.383 18.585 19.000 -0.053 0.000 0.822 230 A HN 0.217 nan 8.150 nan 0.000 0.443 231 R N -0.829 119.662 120.500 -0.015 0.000 2.092 231 R HA -0.096 4.242 4.340 -0.004 0.000 0.231 231 R C 2.103 178.429 176.300 0.043 0.000 1.119 231 R CA 1.374 57.469 56.100 -0.009 0.000 0.970 231 R CB -1.219 29.059 30.300 -0.037 0.000 0.864 231 R HN 0.844 nan 8.270 nan 0.000 0.440 232 H N 0.546 119.606 119.070 -0.016 0.000 2.352 232 H HA -0.135 4.419 4.556 -0.004 0.000 0.299 232 H C 1.254 176.602 175.328 0.032 0.000 1.097 232 H CA 2.009 58.062 56.048 0.008 0.000 1.311 232 H CB 0.243 30.005 29.762 0.001 0.000 1.377 232 H HN 0.328 nan 8.280 nan 0.000 0.504 233 C N -0.649 118.680 119.300 0.048 0.000 2.780 233 C HA 0.578 5.036 4.460 -0.004 0.000 0.287 233 C C 1.547 176.549 174.990 0.019 0.000 1.288 233 C CA 0.227 59.271 59.018 0.043 0.000 1.713 233 C CB -0.624 27.220 27.740 0.173 0.000 1.955 233 C HN 0.742 nan 8.230 nan 0.000 0.613 234 G N 1.419 110.216 108.800 -0.005 0.000 2.160 234 G HA2 -0.217 3.741 3.960 -0.004 0.000 0.244 234 G HA3 -0.217 3.741 3.960 -0.004 0.000 0.244 234 G C -0.276 174.622 174.900 -0.003 0.000 1.022 234 G CA 0.252 45.346 45.100 -0.011 0.000 0.741 234 G HN 0.717 nan 8.290 nan 0.000 0.508 235 I N 0.927 121.496 120.570 -0.001 0.000 2.342 235 I HA 0.229 4.396 4.170 -0.004 0.000 0.291 235 I C 1.020 177.126 176.117 -0.018 0.000 1.010 235 I CA -0.559 60.739 61.300 -0.004 0.000 1.308 235 I CB 1.070 39.070 38.000 -0.000 0.000 1.400 235 I HN 0.176 nan 8.210 nan 0.000 0.488 236 Q N 4.374 124.166 119.800 -0.014 0.000 2.392 236 Q HA 0.349 4.686 4.340 -0.004 0.000 0.262 236 Q C -0.915 175.080 176.000 -0.008 0.000 1.003 236 Q CA -0.158 55.635 55.803 -0.016 0.000 0.888 236 Q CB 1.602 30.334 28.738 -0.009 0.000 1.260 236 Q HN 0.414 nan 8.270 nan 0.000 0.435 237 V N 3.202 123.111 119.914 -0.008 0.000 2.588 237 V HA 0.469 4.586 4.120 -0.004 0.000 0.304 237 V C -1.144 175.037 176.094 0.144 0.000 1.042 237 V CA -0.724 61.586 62.300 0.016 0.000 0.877 237 V CB 1.381 33.141 31.823 -0.105 0.000 0.996 237 V HN 0.659 nan 8.190 nan 0.000 0.425 238 F N 4.290 124.233 119.950 -0.011 0.000 2.507 238 F HA 0.840 5.364 4.527 -0.004 0.000 0.328 238 F C -0.107 175.695 175.800 0.003 0.000 1.136 238 F CA -0.335 57.651 58.000 -0.022 0.000 0.930 238 F CB 1.286 40.180 39.000 -0.177 0.000 1.166 238 F HN 0.604 nan 8.300 nan 0.000 0.436 239 A N 5.360 127.832 122.820 -0.580 0.000 2.414 239 A HA 0.842 5.159 4.320 -0.004 0.000 0.306 239 A C -1.963 175.258 177.584 -0.604 0.000 1.054 239 A CA -0.701 51.065 52.037 -0.453 0.000 0.724 239 A CB 1.813 20.746 19.000 -0.112 0.000 1.267 239 A HN 0.609 nan 8.150 nan 0.000 0.418 240 V N 1.486 121.183 119.914 -0.361 0.000 2.577 240 V HA 0.471 4.589 4.120 -0.004 0.000 0.303 240 V C 0.024 176.146 176.094 0.047 0.000 1.042 240 V CA -0.535 61.685 62.300 -0.132 0.000 0.872 240 V CB 2.070 33.893 31.823 0.000 0.000 0.998 240 V HN 0.882 nan 8.190 nan 0.000 0.423 241 S N 4.525 120.302 115.700 0.128 0.000 2.475 241 S HA 0.581 5.049 4.470 -0.004 0.000 0.281 241 S C -0.419 174.347 174.600 0.277 0.000 1.198 241 S CA -0.333 57.989 58.200 0.203 0.000 1.063 241 S CB 1.144 64.495 63.200 0.252 0.000 0.972 241 S HN 0.575 nan 8.310 nan 0.000 0.486 242 L N 5.391 126.774 121.223 0.267 0.000 2.290 242 L HA 0.412 4.750 4.340 -0.004 0.000 0.284 242 L C -0.564 176.399 176.870 0.155 0.000 1.078 242 L CA -0.127 54.877 54.840 0.272 0.000 0.815 242 L CB 0.832 43.048 42.059 0.262 0.000 1.162 242 L HN 0.418 nan 8.230 nan 0.000 0.435 243 V N 5.428 125.395 119.914 0.088 0.000 2.381 243 V HA 0.115 4.232 4.120 -0.004 0.000 0.257 243 V C 1.260 177.364 176.094 0.016 0.000 1.057 243 V CA 0.668 62.989 62.300 0.035 0.000 1.013 243 V CB -0.060 31.750 31.823 -0.021 0.000 1.069 243 V HN 1.022 nan 8.190 nan 0.000 0.484 244 T N 0.823 115.400 114.554 0.039 0.000 3.022 244 T HA 0.149 4.496 4.350 -0.004 0.000 0.250 244 T C 0.468 175.166 174.700 -0.005 0.000 1.060 244 T CA 0.153 62.267 62.100 0.023 0.000 1.013 244 T CB -0.153 68.749 68.868 0.057 0.000 0.982 244 T HN 0.714 nan 8.240 nan 0.000 0.508 245 N N 0.110 118.806 118.700 -0.007 0.000 2.331 245 N HA 0.472 5.210 4.740 -0.004 0.000 0.280 245 N C -1.466 174.019 175.510 -0.042 0.000 1.155 245 N CA -1.114 51.908 53.050 -0.047 0.000 0.822 245 N CB 1.115 39.547 38.487 -0.092 0.000 1.619 245 N HN -0.118 nan 8.380 nan 0.000 0.476 246 I N 1.551 122.088 120.570 -0.055 0.000 2.325 246 I HA 0.234 4.402 4.170 -0.004 0.000 0.291 246 I C 0.225 176.312 176.117 -0.049 0.000 1.019 246 I CA -0.392 60.880 61.300 -0.048 0.000 1.302 246 I CB 0.607 38.578 38.000 -0.048 0.000 1.401 246 I HN 0.619 nan 8.210 nan 0.000 0.485 247 S N 5.328 121.005 115.700 -0.037 0.000 2.537 247 S HA 0.176 4.643 4.470 -0.004 0.000 0.286 247 S C 0.275 174.855 174.600 -0.033 0.000 1.299 247 S CA -0.474 57.707 58.200 -0.032 0.000 1.067 247 S CB 0.739 63.928 63.200 -0.019 0.000 0.864 247 S HN 0.344 nan 8.310 nan 0.000 0.494 248 V N 5.742 125.635 119.914 -0.036 0.000 2.432 248 V HA 0.170 4.287 4.120 -0.004 0.000 0.271 248 V C 0.924 177.006 176.094 -0.020 0.000 1.046 248 V CA -0.127 62.155 62.300 -0.031 0.000 0.945 248 V CB 0.863 32.663 31.823 -0.037 0.000 0.992 248 V HN 0.836 nan 8.190 nan 0.000 0.471 249 L N 2.523 123.736 121.223 -0.017 0.000 2.554 249 L HA 0.344 4.681 4.340 -0.004 0.000 0.225 249 L C 0.063 176.927 176.870 -0.010 0.000 1.104 249 L CA 0.425 55.258 54.840 -0.011 0.000 0.866 249 L CB 0.167 42.220 42.059 -0.010 0.000 1.047 249 L HN 0.588 nan 8.230 nan 0.000 0.468 250 D N -0.509 119.884 120.400 -0.012 0.000 2.498 250 D HA 0.181 4.819 4.640 -0.004 0.000 0.247 250 D C 0.808 177.101 176.300 -0.011 0.000 1.070 250 D CA -0.298 53.696 54.000 -0.010 0.000 0.842 250 D CB 3.401 44.194 40.800 -0.010 0.000 1.361 250 D HN -0.326 nan 8.370 nan 0.000 0.484 251 V N 1.406 121.315 119.914 -0.009 0.000 2.515 251 V HA -0.190 3.927 4.120 -0.004 0.000 0.250 251 V C 1.699 177.787 176.094 -0.010 0.000 1.058 251 V CA 2.209 64.503 62.300 -0.009 0.000 1.064 251 V CB -0.609 31.210 31.823 -0.006 0.000 0.675 251 V HN 0.737 nan 8.190 nan 0.000 0.461 252 E N 0.317 120.512 120.200 -0.010 0.000 2.323 252 E HA 0.425 4.772 4.350 -0.004 0.000 0.313 252 E C 0.127 176.719 176.600 -0.012 0.000 1.236 252 E CA 0.390 56.784 56.400 -0.010 0.000 1.333 252 E CB -0.283 29.412 29.700 -0.008 0.000 1.138 252 E HN 0.471 nan 8.360 nan 0.000 0.492 253 S N -0.892 114.800 115.700 -0.015 0.000 2.583 253 S HA 0.442 4.910 4.470 -0.004 0.000 0.294 253 S C 0.605 175.193 174.600 -0.021 0.000 1.121 253 S CA -0.164 58.025 58.200 -0.018 0.000 0.910 253 S CB 1.238 64.426 63.200 -0.020 0.000 1.102 253 S HN 0.738 nan 8.310 nan 0.000 0.451 254 D N 0.808 121.195 120.400 -0.022 0.000 2.355 254 D HA 0.471 5.108 4.640 -0.004 0.000 0.218 254 D C 0.975 177.256 176.300 -0.032 0.000 1.004 254 D CA 1.002 54.987 54.000 -0.024 0.000 0.880 254 D CB -0.493 40.294 40.800 -0.021 0.000 0.911 254 D HN 0.877 nan 8.370 nan 0.000 0.528 255 L N 0.815 122.017 121.223 -0.035 0.000 2.455 255 L HA 0.630 4.967 4.340 -0.004 0.000 0.272 255 L C 0.573 177.409 176.870 -0.057 0.000 1.174 255 L CA -0.116 54.696 54.840 -0.046 0.000 0.869 255 L CB -0.299 41.733 42.059 -0.045 0.000 1.130 255 L HN 0.644 nan 8.230 nan 0.000 0.474 256 K N 2.587 122.941 120.400 -0.076 0.000 2.509 256 K HA 0.887 5.204 4.320 -0.004 0.000 0.266 256 K C -3.070 173.429 176.600 -0.169 0.000 0.987 256 K CA -1.632 54.594 56.287 -0.103 0.000 0.868 256 K CB 1.582 34.033 32.500 -0.080 0.000 1.421 256 K HN 0.444 nan 8.250 nan 0.000 0.444 257 P HA 0.214 nan 4.420 nan 0.000 0.287 257 P C -1.747 175.247 177.300 -0.509 0.000 1.307 257 P CA -0.417 62.376 63.100 -0.512 0.000 0.777 257 P CB 0.133 31.283 31.700 -0.917 0.000 0.883 258 N N -0.064 118.456 118.700 -0.301 0.000 2.372 258 N HA 0.159 4.896 4.740 -0.004 0.000 0.285 258 N C 0.645 176.135 175.510 -0.035 0.000 1.008 258 N CA -0.774 52.199 53.050 -0.129 0.000 0.880 258 N CB 0.938 39.385 38.487 -0.067 0.000 1.239 258 N HN 0.243 nan 8.380 nan 0.000 0.484 259 H N 0.706 119.785 119.070 0.014 0.000 2.518 259 H HA -0.053 4.500 4.556 -0.005 0.000 0.289 259 H C 1.386 176.735 175.328 0.035 0.000 1.051 259 H CA 1.516 57.620 56.048 0.094 0.000 1.280 259 H CB 0.375 30.222 29.762 0.142 0.000 1.380 259 H HN 0.811 nan 8.280 nan 0.000 0.566 260 E N 0.726 120.900 120.200 -0.044 0.000 2.072 260 E HA -0.115 4.232 4.350 -0.004 0.000 0.190 260 E C 1.959 178.492 176.600 -0.112 0.000 0.982 260 E CA 1.474 57.817 56.400 -0.095 0.000 0.803 260 E CB -0.018 29.662 29.700 -0.034 0.000 0.755 260 E HN 0.660 nan 8.360 nan 0.000 0.453 261 E N -0.578 119.570 120.200 -0.086 0.000 2.204 261 E HA -0.100 4.247 4.350 -0.004 0.000 0.194 261 E C 2.049 178.597 176.600 -0.087 0.000 0.989 261 E CA 0.864 57.216 56.400 -0.079 0.000 0.824 261 E CB 0.149 29.806 29.700 -0.071 0.000 0.756 261 E HN 0.108 nan 8.360 nan 0.000 0.477 262 V N 1.354 121.207 119.914 -0.102 0.000 2.343 262 V HA -0.263 3.854 4.120 -0.004 0.000 0.247 262 V C 2.234 178.255 176.094 -0.122 0.000 1.051 262 V CA 1.504 63.755 62.300 -0.081 0.000 1.036 262 V CB -0.336 31.482 31.823 -0.009 0.000 0.654 262 V HN 0.287 nan 8.190 nan 0.000 0.451 263 L N -0.171 120.914 121.223 -0.231 0.000 2.141 263 L HA -0.099 4.238 4.340 -0.004 0.000 0.209 263 L C 2.623 179.434 176.870 -0.099 0.000 1.094 263 L CA 1.313 56.039 54.840 -0.190 0.000 0.763 263 L CB -0.650 41.260 42.059 -0.248 0.000 0.908 263 L HN 0.355 nan 8.230 nan 0.000 0.437 264 A N -0.663 122.104 122.820 -0.088 0.000 1.968 264 A HA -0.151 4.167 4.320 -0.004 0.000 0.217 264 A C 2.343 179.901 177.584 -0.044 0.000 1.169 264 A CA 2.020 54.022 52.037 -0.058 0.000 0.638 264 A CB -0.693 18.274 19.000 -0.055 0.000 0.812 264 A HN 0.343 nan 8.150 nan 0.000 0.446 265 T N -0.265 114.264 114.554 -0.043 0.000 2.777 265 T HA -0.019 4.328 4.350 -0.004 0.000 0.266 265 T C 1.983 176.679 174.700 -0.007 0.000 1.040 265 T CA 1.365 63.448 62.100 -0.028 0.000 1.141 265 T CB -0.551 68.301 68.868 -0.027 0.000 0.868 265 T HN 0.559 nan 8.240 nan 0.000 0.444 266 G N 1.086 109.885 108.800 -0.002 0.000 2.418 266 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.217 266 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.217 266 G C 1.810 176.715 174.900 0.008 0.000 1.158 266 G CA 0.878 45.989 45.100 0.018 0.000 0.771 266 G HN 0.571 nan 8.290 nan 0.000 0.545 267 A N 0.128 122.940 122.820 -0.012 0.000 1.930 267 A HA -0.023 4.295 4.320 -0.004 0.000 0.217 267 A C 2.290 179.869 177.584 -0.009 0.000 1.175 267 A CA 1.824 53.853 52.037 -0.015 0.000 0.627 267 A CB -0.301 18.684 19.000 -0.025 0.000 0.815 267 A HN 0.439 nan 8.150 nan 0.000 0.443 268 Q N -1.506 118.288 119.800 -0.011 0.000 2.269 268 Q HA 0.069 4.406 4.340 -0.004 0.000 0.201 268 Q C 1.719 177.718 176.000 -0.001 0.000 0.946 268 Q CA 0.445 56.241 55.803 -0.012 0.000 0.877 268 Q CB 0.163 28.887 28.738 -0.024 0.000 0.963 268 Q HN 0.310 nan 8.270 nan 0.000 0.472 269 R N -0.625 119.888 120.500 0.022 0.000 2.334 269 R HA 0.241 4.578 4.340 -0.004 0.000 0.216 269 R C 1.396 177.762 176.300 0.111 0.000 0.905 269 R CA 0.398 56.541 56.100 0.072 0.000 1.064 269 R CB 0.293 30.654 30.300 0.102 0.000 1.046 269 R HN 0.154 nan 8.270 nan 0.000 0.508 270 A N 0.837 123.688 122.820 0.051 0.000 1.930 270 A HA -0.170 4.147 4.320 -0.004 0.000 0.217 270 A C 2.045 179.635 177.584 0.011 0.000 1.175 270 A CA 1.344 53.394 52.037 0.022 0.000 0.627 270 A CB -0.207 18.791 19.000 -0.003 0.000 0.815 270 A HN 0.349 nan 8.150 nan 0.000 0.443 271 E N -0.625 119.582 120.200 0.012 0.000 2.051 271 E HA -0.203 4.145 4.350 -0.004 0.000 0.192 271 E C 1.886 178.486 176.600 0.001 0.000 0.991 271 E CA 1.404 57.807 56.400 0.004 0.000 0.799 271 E CB -0.183 29.515 29.700 -0.002 0.000 0.748 271 E HN 0.443 nan 8.360 nan 0.000 0.449 272 L N 0.535 121.758 121.223 -0.001 0.000 2.072 272 L HA -0.062 4.275 4.340 -0.004 0.000 0.205 272 L C 2.370 179.229 176.870 -0.018 0.000 1.079 272 L CA 1.650 56.448 54.840 -0.070 0.000 0.752 272 L CB -0.367 41.631 42.059 -0.101 0.000 0.906 272 L HN 0.268 nan 8.230 nan 0.000 0.436 273 M N -1.189 118.453 119.600 0.070 0.000 2.132 273 M HA -0.242 4.235 4.480 -0.004 0.000 0.263 273 M C 2.324 178.647 176.300 0.037 0.000 1.065 273 M CA 1.884 57.193 55.300 0.016 0.000 1.122 273 M CB -0.157 32.404 32.600 -0.064 0.000 1.365 273 M HN 0.499 nan 8.290 nan 0.000 0.411 274 Q N -0.778 119.014 119.800 -0.012 0.000 2.061 274 Q HA -0.234 4.103 4.340 -0.004 0.000 0.204 274 Q C 1.996 178.070 176.000 0.124 0.000 0.984 274 Q CA 2.361 58.170 55.803 0.010 0.000 0.846 274 Q CB -0.320 28.417 28.738 -0.003 0.000 0.902 274 Q HN 0.532 nan 8.270 nan 0.000 0.421 275 S N -0.528 115.244 115.700 0.120 0.000 2.370 275 S HA -0.173 4.295 4.470 -0.004 0.000 0.226 275 S C 1.411 176.198 174.600 0.312 0.000 1.033 275 S CA 1.293 59.590 58.200 0.160 0.000 1.011 275 S CB -0.575 62.681 63.200 0.092 0.000 0.852 275 S HN 0.686 nan 8.310 nan 0.000 0.457 276 W N 1.262 122.646 121.300 0.140 0.000 2.355 276 W HA -0.004 4.653 4.660 -0.004 0.000 0.309 276 W C 1.627 178.304 176.519 0.264 0.000 1.206 276 W CA 0.852 58.367 57.345 0.283 0.000 1.284 276 W CB -1.177 28.444 29.460 0.269 0.000 1.145 276 W HN 0.360 nan 8.180 nan 0.000 0.502 277 F N 1.012 120.993 119.950 0.051 0.000 2.146 277 F HA -0.132 4.392 4.527 -0.004 0.000 0.298 277 F C 2.381 178.150 175.800 -0.052 0.000 1.096 277 F CA 2.020 59.954 58.000 -0.111 0.000 1.275 277 F CB -1.064 37.894 39.000 -0.070 0.000 1.008 277 F HN -0.051 nan 8.300 nan 0.000 0.480 278 E N -0.021 120.299 120.200 0.201 0.000 2.077 278 E HA -0.222 4.125 4.350 -0.004 0.000 0.193 278 E C 2.051 178.697 176.600 0.078 0.000 0.989 278 E CA 1.326 57.795 56.400 0.115 0.000 0.800 278 E CB -0.163 29.604 29.700 0.111 0.000 0.746 278 E HN 0.386 nan 8.360 nan 0.000 0.452 279 K N 0.202 120.673 120.400 0.119 0.000 2.228 279 K HA -0.017 4.301 4.320 -0.004 0.000 0.202 279 K C 2.056 178.671 176.600 0.024 0.000 1.051 279 K CA 0.530 56.878 56.287 0.103 0.000 0.960 279 K CB 0.095 32.710 32.500 0.191 0.000 0.743 279 K HN 0.114 nan 8.250 nan 0.000 0.458 280 I N 0.960 121.491 120.570 -0.064 0.000 2.202 280 I HA -0.266 3.902 4.170 -0.004 0.000 0.242 280 I C 2.121 178.124 176.117 -0.191 0.000 1.091 280 I CA 1.247 62.410 61.300 -0.229 0.000 1.368 280 I CB -0.168 37.494 38.000 -0.564 0.000 1.058 280 I HN 0.069 nan 8.210 nan 0.000 0.410 281 I N 0.626 121.107 120.570 -0.149 0.000 2.264 281 I HA -0.322 3.845 4.170 -0.004 0.000 0.248 281 I C 2.572 178.655 176.117 -0.058 0.000 1.111 281 I CA 1.454 62.695 61.300 -0.098 0.000 1.382 281 I CB -0.379 37.595 38.000 -0.044 0.000 1.060 281 I HN 0.304 nan 8.210 nan 0.000 0.418 282 E N 1.378 121.559 120.200 -0.032 0.000 2.160 282 E HA -0.232 4.115 4.350 -0.004 0.000 0.195 282 E C 1.461 178.045 176.600 -0.027 0.000 0.991 282 E CA 1.241 57.632 56.400 -0.014 0.000 0.810 282 E CB 0.166 29.870 29.700 0.008 0.000 0.742 282 E HN 0.437 nan 8.360 nan 0.000 0.466 283 K N 0.045 120.417 120.400 -0.047 0.000 2.399 283 K HA 0.215 4.533 4.320 -0.004 0.000 0.204 283 K C 0.033 176.589 176.600 -0.072 0.000 1.023 283 K CA -0.306 55.950 56.287 -0.051 0.000 1.127 283 K CB 0.618 33.090 32.500 -0.047 0.000 0.856 283 K HN 0.120 nan 8.250 nan 0.000 0.514 284 L N 3.228 124.399 121.223 -0.086 0.000 2.467 284 L HA 0.096 4.434 4.340 -0.004 0.000 0.270 284 L C -1.612 175.220 176.870 -0.063 0.000 1.205 284 L CA -1.407 53.376 54.840 -0.096 0.000 0.828 284 L CB -0.055 41.941 42.059 -0.104 0.000 1.101 284 L HN 0.008 nan 8.230 nan 0.000 0.479 285 P HA 0.231 nan 4.420 nan 0.000 0.282 285 P C -0.472 176.809 177.300 -0.030 0.000 1.287 285 P CA -0.344 62.732 63.100 -0.040 0.000 0.792 285 P CB 1.342 33.018 31.700 -0.039 0.000 1.163 286 K N -2.339 118.048 120.400 -0.022 0.000 5.103 286 K HA -0.124 4.193 4.320 -0.004 0.000 0.455 286 K C -0.033 176.560 176.600 -0.011 0.000 0.360 286 K CA 1.751 58.029 56.287 -0.015 0.000 1.953 286 K CB -1.845 30.647 32.500 -0.013 0.000 0.621 286 K HN 0.512 nan 8.250 nan 0.000 0.595 287 D N 0.000 120.392 120.400 -0.013 0.000 6.856 287 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 287 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 287 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683