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 1trm_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQR DATA SEQUENCE LXXGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNNIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.122 176.117 0.009 0.000 1.063 16 I CA 0.000 61.302 61.300 0.004 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 4.511 124.444 119.914 0.033 0.000 2.465 17 V HA 0.647 4.767 4.120 -0.000 0.000 0.279 17 V C 1.273 177.383 176.094 0.027 0.000 1.045 17 V CA 0.697 63.014 62.300 0.029 0.000 0.938 17 V CB 1.204 33.050 31.823 0.038 0.000 0.986 17 V HN 1.130 nan 8.190 nan 0.000 0.467 18 G N 3.602 112.410 108.800 0.014 0.000 2.153 18 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.252 18 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.252 18 G C 0.507 175.426 174.900 0.032 0.000 0.994 18 G CA 0.346 45.451 45.100 0.008 0.000 0.698 18 G HN 1.270 nan 8.290 nan 0.000 0.521 19 G N -0.632 108.185 108.800 0.028 0.000 2.849 19 G HA2 0.856 4.816 3.960 -0.000 0.000 0.174 19 G HA3 0.856 4.816 3.960 -0.000 0.000 0.174 19 G C -0.209 174.773 174.900 0.137 0.000 1.370 19 G CA -0.304 44.822 45.100 0.044 0.000 1.040 19 G HN 1.243 nan 8.290 nan 0.000 0.582 20 Y N -3.352 116.937 120.300 -0.018 0.000 2.644 20 Y HA 0.681 5.231 4.550 -0.000 0.000 0.338 20 Y C -0.231 175.652 175.900 -0.028 0.000 1.119 20 Y CA -1.323 56.765 58.100 -0.019 0.000 1.060 20 Y CB 0.681 39.133 38.460 -0.013 0.000 1.294 20 Y HN 0.363 nan 8.280 nan 0.000 0.472 21 T N 2.230 116.834 114.554 0.085 0.000 2.779 21 T HA 0.196 4.546 4.350 -0.000 0.000 0.296 21 T C -0.200 174.560 174.700 0.100 0.000 0.938 21 T CA -0.243 61.872 62.100 0.025 0.000 1.119 21 T CB -0.403 68.510 68.868 0.075 0.000 0.891 21 T HN 0.710 nan 8.240 nan 0.000 0.526 22 c N 4.151 122.733 118.600 -0.031 0.000 2.676 22 c HA 0.153 4.723 4.570 -0.000 0.000 0.416 22 c C 1.200 175.359 174.090 0.115 0.000 1.299 22 c CA -0.683 55.658 56.329 0.020 0.000 2.048 22 c CB -0.400 42.053 42.510 -0.096 0.000 2.713 22 c HN 0.807 nan 8.230 nan 0.000 0.624 23 Q N 2.451 122.302 119.800 0.086 0.000 2.337 23 Q HA 0.095 4.435 4.340 -0.000 0.000 0.270 23 Q C 0.276 176.214 176.000 -0.103 0.000 1.002 23 Q CA 0.071 55.880 55.803 0.010 0.000 0.888 23 Q CB 0.576 29.325 28.738 0.017 0.000 1.222 23 Q HN 0.828 nan 8.270 nan 0.000 0.400 24 E N 4.351 124.381 120.200 -0.284 0.000 2.652 24 E HA -0.223 4.127 4.350 -0.000 0.000 0.255 24 E C -0.448 176.006 176.600 -0.242 0.000 0.952 24 E CA 0.237 56.325 56.400 -0.519 0.000 0.947 24 E CB 0.027 29.210 29.700 -0.860 0.000 0.912 24 E HN 0.741 nan 8.360 nan 0.000 0.489 25 N N 1.693 120.286 118.700 -0.180 0.000 2.714 25 N HA -0.244 4.496 4.740 -0.000 0.000 0.250 25 N C 0.396 175.859 175.510 -0.079 0.000 1.117 25 N CA 1.364 54.367 53.050 -0.077 0.000 0.719 25 N CB -1.628 36.829 38.487 -0.049 0.000 1.081 25 N HN 0.742 nan 8.380 nan 0.000 0.557 26 S N -1.843 113.802 115.700 -0.091 0.000 2.575 26 S HA 0.238 4.708 4.470 -0.000 0.000 0.215 26 S C 0.639 175.161 174.600 -0.129 0.000 0.966 26 S CA 0.173 58.329 58.200 -0.074 0.000 0.911 26 S CB 0.558 63.735 63.200 -0.038 0.000 0.780 26 S HN 0.095 nan 8.310 nan 0.000 0.514 27 V N 2.472 122.238 119.914 -0.245 0.000 2.405 27 V HA 0.363 4.483 4.120 -0.000 0.000 0.253 27 V C -1.816 173.896 176.094 -0.637 0.000 0.963 27 V CA -1.519 60.427 62.300 -0.589 0.000 1.003 27 V CB 0.774 32.279 31.823 -0.530 0.000 1.251 27 V HN 0.144 nan 8.190 nan 0.000 0.520 28 P HA -0.198 nan 4.420 nan 0.000 0.218 28 P C 1.154 178.409 177.300 -0.075 0.000 1.146 28 P CA 1.631 64.648 63.100 -0.138 0.000 0.813 28 P CB 0.036 31.733 31.700 -0.005 0.000 0.778 29 Y N -1.257 119.073 120.300 0.051 0.000 2.490 29 Y HA 0.382 4.932 4.550 0.000 0.000 0.281 29 Y C 1.117 177.059 175.900 0.070 0.000 1.174 29 Y CA -1.248 56.886 58.100 0.057 0.000 1.295 29 Y CB -1.423 37.064 38.460 0.046 0.000 1.062 29 Y HN -0.130 nan 8.280 nan 0.000 0.522 30 Q N 2.640 122.357 119.800 -0.139 0.000 2.314 30 Q HA 0.458 4.798 4.340 -0.000 0.000 0.258 30 Q C -0.483 175.624 176.000 0.177 0.000 0.954 30 Q CA -0.485 55.346 55.803 0.047 0.000 0.890 30 Q CB 1.425 30.078 28.738 -0.142 0.000 1.210 30 Q HN 0.350 nan 8.270 nan 0.000 0.410 31 V N 0.616 120.664 119.914 0.224 0.000 3.001 31 V HA 0.845 4.965 4.120 -0.000 0.000 0.314 31 V C -0.748 175.504 176.094 0.263 0.000 1.099 31 V CA -0.671 61.751 62.300 0.204 0.000 0.989 31 V CB 2.044 33.932 31.823 0.109 0.000 1.040 31 V HN 0.752 nan 8.190 nan 0.000 0.434 32 S N 3.021 118.787 115.700 0.110 0.000 2.449 32 S HA 0.665 5.135 4.470 -0.000 0.000 0.310 32 S C -0.582 173.899 174.600 -0.198 0.000 1.096 32 S CA -0.743 57.449 58.200 -0.014 0.000 1.095 32 S CB 0.502 63.498 63.200 -0.341 0.000 1.007 32 S HN 0.792 nan 8.310 nan 0.000 0.474 33 L N 5.119 126.103 121.223 -0.399 0.000 2.283 33 L HA 0.410 4.750 4.340 -0.000 0.000 0.287 33 L C 0.596 177.120 176.870 -0.577 0.000 1.073 33 L CA -0.509 53.996 54.840 -0.558 0.000 0.822 33 L CB 0.318 41.858 42.059 -0.866 0.000 1.186 33 L HN 0.708 nan 8.230 nan 0.000 0.436 38 G N 0.878 109.465 108.800 -0.355 0.000 2.428 38 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.199 38 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.199 38 G C -0.397 174.488 174.900 -0.025 0.000 1.005 38 G CA 0.376 45.394 45.100 -0.136 0.000 0.671 38 G HN 1.291 nan 8.290 nan 0.000 0.485 39 Y N -1.468 118.822 120.300 -0.016 0.000 2.677 39 Y HA 0.748 5.298 4.550 -0.000 0.000 0.334 39 Y C -0.338 175.596 175.900 0.057 0.000 1.196 39 Y CA -1.475 56.628 58.100 0.004 0.000 1.059 39 Y CB 0.116 38.589 38.460 0.021 0.000 1.315 39 Y HN 0.373 nan 8.280 nan 0.000 0.455 40 H N 1.958 121.032 119.070 0.007 0.000 3.001 40 H HA 0.213 4.769 4.556 -0.000 0.000 0.334 40 H C -0.048 175.401 175.328 0.203 0.000 1.034 40 H CA 0.861 56.875 56.048 -0.057 0.000 1.420 40 H CB 0.471 30.172 29.762 -0.101 0.000 1.405 40 H HN 0.684 nan 8.280 nan 0.000 0.593 41 F N 0.595 120.108 119.950 -0.729 0.000 2.912 41 F HA 0.423 4.950 4.527 -0.000 0.000 0.357 41 F C -0.607 174.963 175.800 -0.383 0.000 1.003 41 F CA -0.633 57.167 58.000 -0.333 0.000 1.132 41 F CB 0.102 39.015 39.000 -0.145 0.000 1.055 41 F HN 0.502 nan 8.300 nan 0.000 0.572 42 c N 0.514 118.418 118.600 -1.160 0.000 3.312 42 c HA 0.779 5.349 4.570 -0.000 0.000 0.332 42 c C 0.388 174.201 174.090 -0.462 0.000 1.340 42 c CA -0.481 55.464 56.329 -0.641 0.000 1.265 42 c CB 1.198 43.296 42.510 -0.687 0.000 1.563 42 c HN 0.736 nan 8.230 nan 0.000 0.471 43 G N -0.231 108.499 108.800 -0.117 0.000 2.644 43 G HA2 0.871 4.831 3.960 -0.000 0.000 0.307 43 G HA3 0.871 4.831 3.960 -0.000 0.000 0.307 43 G C -0.397 174.504 174.900 0.002 0.000 1.250 43 G CA 0.165 45.308 45.100 0.071 0.000 0.996 43 G HN 1.381 nan 8.290 nan 0.000 0.489 44 G N -1.351 107.490 108.800 0.068 0.000 2.706 44 G HA2 0.701 4.661 3.960 -0.000 0.000 0.307 44 G HA3 0.701 4.661 3.960 -0.000 0.000 0.307 44 G C -1.062 173.920 174.900 0.136 0.000 1.307 44 G CA 0.170 45.311 45.100 0.069 0.000 0.790 44 G HN 1.482 nan 8.290 nan 0.000 0.503 45 S N -1.084 114.698 115.700 0.136 0.000 2.536 45 S HA 0.531 5.001 4.470 -0.000 0.000 0.271 45 S C -1.242 173.451 174.600 0.155 0.000 1.134 45 S CA -0.628 57.686 58.200 0.190 0.000 0.897 45 S CB 1.921 65.249 63.200 0.213 0.000 1.094 45 S HN 0.950 nan 8.310 nan 0.000 0.473 46 L N 3.555 124.886 121.223 0.180 0.000 2.485 46 L HA 0.347 4.687 4.340 -0.000 0.000 0.279 46 L C 0.977 177.924 176.870 0.128 0.000 1.124 46 L CA -0.041 54.893 54.840 0.157 0.000 0.888 46 L CB -0.287 41.870 42.059 0.163 0.000 1.217 46 L HN 0.839 nan 8.230 nan 0.000 0.464 47 I N 1.814 122.455 120.570 0.118 0.000 3.228 47 I HA 0.210 4.380 4.170 -0.000 0.000 0.279 47 I C 0.555 176.721 176.117 0.082 0.000 1.221 47 I CA 0.218 61.566 61.300 0.080 0.000 1.458 47 I CB -0.219 37.813 38.000 0.054 0.000 1.105 47 I HN 0.751 nan 8.210 nan 0.000 0.445 48 N N 0.747 119.521 118.700 0.123 0.000 3.449 48 N HA 0.038 4.778 4.740 -0.000 0.000 0.312 48 N C -0.615 174.970 175.510 0.126 0.000 1.582 48 N CA 0.089 53.209 53.050 0.115 0.000 0.850 48 N CB 0.382 38.932 38.487 0.106 0.000 1.822 48 N HN -0.018 nan 8.380 nan 0.000 0.577 49 D N -1.225 119.240 120.400 0.108 0.000 2.363 49 D HA -0.072 4.568 4.640 -0.000 0.000 0.226 49 D C 0.768 177.107 176.300 0.065 0.000 1.020 49 D CA 1.108 55.156 54.000 0.079 0.000 0.892 49 D CB 0.094 40.928 40.800 0.058 0.000 0.900 49 D HN 0.615 nan 8.370 nan 0.000 0.531 50 Q N -1.775 118.080 119.800 0.092 0.000 2.040 50 Q HA 0.196 4.536 4.340 -0.000 0.000 0.212 50 Q C -1.167 174.732 176.000 -0.169 0.000 0.766 50 Q CA -0.385 55.395 55.803 -0.039 0.000 0.967 50 Q CB 0.900 29.585 28.738 -0.088 0.000 1.202 50 Q HN 0.147 nan 8.270 nan 0.000 0.446 51 W N 0.118 121.418 121.300 0.001 0.000 2.839 51 W HA 0.587 5.247 4.660 0.000 0.000 0.334 51 W C -0.863 175.662 176.519 0.009 0.000 1.064 51 W CA -0.614 56.727 57.345 -0.005 0.000 1.236 51 W CB 1.665 31.110 29.460 -0.024 0.000 1.405 51 W HN -0.293 nan 8.180 nan 0.000 0.478 52 V N 3.969 124.043 119.914 0.266 0.000 2.628 52 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 52 V C -0.806 175.404 176.094 0.193 0.000 1.045 52 V CA -1.121 61.284 62.300 0.175 0.000 0.905 52 V CB 1.926 33.806 31.823 0.095 0.000 0.997 52 V HN 0.303 nan 8.190 nan 0.000 0.436 53 V N 4.202 124.206 119.914 0.149 0.000 2.547 53 V HA 0.868 4.988 4.120 -0.000 0.000 0.299 53 V C 0.062 176.215 176.094 0.099 0.000 1.040 53 V CA 0.691 63.074 62.300 0.139 0.000 0.913 53 V CB 1.954 33.853 31.823 0.127 0.000 0.992 53 V HN 1.073 nan 8.190 nan 0.000 0.449 54 S N 4.180 119.927 115.700 0.079 0.000 3.576 54 S HA 0.889 5.359 4.470 -0.000 0.000 0.321 54 S C -0.840 173.759 174.600 -0.002 0.000 1.174 54 S CA 0.093 58.307 58.200 0.023 0.000 1.102 54 S CB 1.247 64.436 63.200 -0.018 0.000 1.467 54 S HN 1.590 nan 8.310 nan 0.000 0.701 55 A N 0.289 123.065 122.820 -0.072 0.000 2.355 55 A HA 0.824 5.144 4.320 -0.000 0.000 0.317 55 A C 0.836 178.294 177.584 -0.210 0.000 1.094 55 A CA 0.070 52.037 52.037 -0.117 0.000 0.764 55 A CB 1.075 19.980 19.000 -0.159 0.000 1.230 55 A HN 1.409 nan 8.150 nan 0.000 0.448 56 A N 1.235 123.834 122.820 -0.369 0.000 1.986 56 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 56 A C 1.780 179.007 177.584 -0.595 0.000 1.171 56 A CA 2.068 53.674 52.037 -0.717 0.000 0.640 56 A CB -1.069 17.050 19.000 -1.469 0.000 0.811 56 A HN 1.176 nan 8.150 nan 0.000 0.451 57 H N -1.991 116.835 119.070 -0.406 0.000 2.521 57 H HA -0.048 4.508 4.556 -0.000 0.000 0.286 57 H C 1.344 176.720 175.328 0.080 0.000 1.034 57 H CA 1.421 57.475 56.048 0.010 0.000 1.278 57 H CB -0.697 29.178 29.762 0.187 0.000 1.386 57 H HN 0.397 nan 8.280 nan 0.000 0.567 58 c N 1.367 119.865 118.600 -0.169 0.000 2.613 58 c HA 0.114 4.684 4.570 -0.000 0.000 0.273 58 c C 0.702 174.894 174.090 0.170 0.000 1.304 58 c CA -0.716 55.628 56.329 0.024 0.000 1.702 58 c CB -2.473 39.964 42.510 -0.122 0.000 1.792 58 c HN 0.508 nan 8.230 nan 0.000 0.588 59 Y N 3.182 123.482 120.300 0.000 0.000 2.712 59 Y HA 0.204 4.754 4.550 0.000 0.000 0.333 59 Y C 0.368 176.267 175.900 -0.002 0.000 1.225 59 Y CA 1.022 59.122 58.100 -0.000 0.000 1.499 59 Y CB 0.123 38.562 38.460 -0.036 0.000 1.288 59 Y HN 0.303 nan 8.280 nan 0.000 0.575 60 K N 3.355 123.178 120.400 -0.961 0.000 2.543 60 K HA 0.152 4.472 4.320 -0.000 0.000 0.255 60 K C 0.283 176.349 176.600 -0.890 0.000 0.934 60 K CA -0.169 55.678 56.287 -0.734 0.000 0.810 60 K CB 1.851 34.048 32.500 -0.506 0.000 1.315 60 K HN 0.594 nan 8.250 nan 0.000 0.433 61 S N 1.447 116.829 115.700 -0.531 0.000 2.469 61 S HA -0.052 4.418 4.470 -0.000 0.000 0.238 61 S C 0.545 175.028 174.600 -0.194 0.000 0.998 61 S CA 0.587 58.624 58.200 -0.271 0.000 0.957 61 S CB 0.009 63.179 63.200 -0.049 0.000 0.764 61 S HN 0.445 nan 8.310 nan 0.000 0.514 62 R N 0.474 120.849 120.500 -0.208 0.000 2.518 62 R HA 0.585 4.925 4.340 -0.000 0.000 0.296 62 R C -1.463 174.747 176.300 -0.151 0.000 1.080 62 R CA -0.394 55.617 56.100 -0.149 0.000 0.922 62 R CB 1.080 31.311 30.300 -0.116 0.000 1.184 62 R HN 0.335 nan 8.270 nan 0.000 0.445 63 I N 1.553 122.054 120.570 -0.116 0.000 2.545 63 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 63 I C 0.306 176.371 176.117 -0.087 0.000 1.040 63 I CA -0.710 60.548 61.300 -0.070 0.000 1.068 63 I CB 2.595 40.570 38.000 -0.042 0.000 1.251 63 I HN 0.381 nan 8.210 nan 0.000 0.424 64 Q N 5.682 125.418 119.800 -0.106 0.000 2.699 64 Q HA 0.735 5.075 4.340 -0.000 0.000 0.240 64 Q C -1.342 174.560 176.000 -0.165 0.000 1.033 64 Q CA -0.796 54.929 55.803 -0.131 0.000 0.938 64 Q CB 2.101 30.734 28.738 -0.175 0.000 1.312 64 Q HN 0.609 nan 8.270 nan 0.000 0.507 65 R N 0.364 120.807 120.500 -0.096 0.000 3.170 65 R HA 0.329 4.669 4.340 -0.000 0.000 0.257 65 R C -1.674 174.677 176.300 0.086 0.000 1.139 65 R CA -0.386 55.709 56.100 -0.009 0.000 1.158 65 R CB 0.438 30.595 30.300 -0.239 0.000 1.269 65 R HN 0.439 nan 8.270 nan 0.000 0.459 70 E N -0.325 120.016 120.200 0.235 0.000 2.349 70 E HA 0.475 4.825 4.350 -0.000 0.000 0.262 70 E C 0.415 177.289 176.600 0.456 0.000 1.088 70 E CA -0.343 56.231 56.400 0.290 0.000 0.899 70 E CB 2.088 31.890 29.700 0.169 0.000 1.044 70 E HN 0.336 nan 8.360 nan 0.000 0.420 71 H N 1.176 120.422 119.070 0.293 0.000 1.985 71 H HA 0.137 4.693 4.556 -0.000 0.000 0.159 71 H C -0.163 175.380 175.328 0.358 0.000 1.010 71 H CA 0.136 56.353 56.048 0.282 0.000 1.075 71 H CB 0.271 30.113 29.762 0.134 0.000 0.963 71 H HN 0.446 nan 8.280 nan 0.000 0.330 72 N N 1.062 119.826 118.700 0.107 0.000 2.437 72 N HA 0.125 4.865 4.740 -0.000 0.000 0.243 72 N C 0.810 176.323 175.510 0.004 0.000 1.041 72 N CA -0.051 53.017 53.050 0.030 0.000 0.940 72 N CB 0.309 38.827 38.487 0.052 0.000 1.133 72 N HN 0.408 nan 8.380 nan 0.000 0.506 73 I N 3.026 123.525 120.570 -0.118 0.000 2.756 73 I HA -0.174 3.996 4.170 -0.000 0.000 0.262 73 I C 0.783 176.791 176.117 -0.181 0.000 1.225 73 I CA 0.761 61.844 61.300 -0.362 0.000 1.472 73 I CB 0.034 37.497 38.000 -0.895 0.000 1.094 73 I HN 0.679 nan 8.210 nan 0.000 0.454 74 N N -0.424 118.226 118.700 -0.083 0.000 2.205 74 N HA 0.127 4.867 4.740 -0.000 0.000 0.201 74 N C -0.367 175.143 175.510 0.000 0.000 1.128 74 N CA 0.254 53.282 53.050 -0.037 0.000 0.867 74 N CB 1.741 40.213 38.487 -0.026 0.000 0.996 74 N HN 0.031 nan 8.380 nan 0.000 0.503 75 V N 2.051 121.973 119.914 0.014 0.000 2.531 75 V HA 0.314 4.434 4.120 -0.000 0.000 0.301 75 V C 0.151 176.273 176.094 0.046 0.000 1.034 75 V CA -0.772 61.547 62.300 0.031 0.000 0.865 75 V CB 2.827 34.670 31.823 0.033 0.000 0.995 75 V HN 0.059 nan 8.190 nan 0.000 0.424 76 L N 4.564 125.813 121.223 0.044 0.000 2.597 76 L HA 0.141 4.481 4.340 -0.000 0.000 0.271 76 L C 0.994 177.874 176.870 0.017 0.000 1.157 76 L CA 0.401 55.257 54.840 0.028 0.000 0.928 76 L CB 0.393 42.450 42.059 -0.005 0.000 1.216 76 L HN 0.810 nan 8.230 nan 0.000 0.481 77 E N 1.787 122.000 120.200 0.022 0.000 2.476 77 E HA 0.150 4.500 4.350 -0.000 0.000 0.199 77 E C 1.383 177.985 176.600 0.003 0.000 1.021 77 E CA 0.529 56.945 56.400 0.027 0.000 0.907 77 E CB 0.613 30.352 29.700 0.065 0.000 0.974 77 E HN 0.958 nan 8.360 nan 0.000 0.489 78 G N 1.258 110.042 108.800 -0.027 0.000 2.194 78 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 78 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 78 G C 0.717 175.593 174.900 -0.041 0.000 0.987 78 G CA 0.283 45.358 45.100 -0.041 0.000 0.635 78 G HN 0.287 nan 8.290 nan 0.000 0.520 79 N N 0.363 119.049 118.700 -0.024 0.000 2.197 79 N HA 0.133 4.873 4.740 -0.000 0.000 0.201 79 N C 0.067 175.569 175.510 -0.012 0.000 1.148 79 N CA 0.082 53.126 53.050 -0.010 0.000 0.883 79 N CB 0.711 39.207 38.487 0.016 0.000 1.012 79 N HN 0.478 nan 8.380 nan 0.000 0.507 80 E N 1.556 121.731 120.200 -0.042 0.000 2.390 80 E HA 0.137 4.487 4.350 -0.000 0.000 0.261 80 E C -0.278 176.254 176.600 -0.114 0.000 1.076 80 E CA 0.447 56.823 56.400 -0.039 0.000 0.905 80 E CB 0.667 30.306 29.700 -0.102 0.000 0.984 80 E HN 0.109 nan 8.360 nan 0.000 0.427 81 Q N 1.723 121.526 119.800 0.006 0.000 2.321 81 Q HA 0.409 4.749 4.340 -0.000 0.000 0.270 81 Q C -0.979 175.156 176.000 0.224 0.000 1.032 81 Q CA -0.287 55.525 55.803 0.015 0.000 0.784 81 Q CB 1.656 30.411 28.738 0.029 0.000 1.264 81 Q HN 0.479 nan 8.270 nan 0.000 0.448 82 F N 2.221 122.156 119.950 -0.026 0.000 2.388 82 F HA 0.618 5.145 4.527 -0.000 0.000 0.358 82 F C -0.129 175.648 175.800 -0.038 0.000 1.122 82 F CA -1.198 56.780 58.000 -0.037 0.000 1.056 82 F CB 1.301 40.277 39.000 -0.041 0.000 1.155 82 F HN 0.177 nan 8.300 nan 0.000 0.461 83 V N 2.761 122.748 119.914 0.121 0.000 2.808 83 V HA 0.247 4.367 4.120 -0.000 0.000 0.308 83 V C -0.423 175.665 176.094 -0.010 0.000 1.099 83 V CA -1.171 61.151 62.300 0.038 0.000 0.920 83 V CB 2.000 33.831 31.823 0.014 0.000 1.014 83 V HN 0.601 nan 8.190 nan 0.000 0.425 84 N N 2.167 120.851 118.700 -0.027 0.000 2.482 84 N HA 0.502 5.242 4.740 -0.000 0.000 0.260 84 N C 0.201 175.664 175.510 -0.078 0.000 1.236 84 N CA -0.030 52.988 53.050 -0.054 0.000 0.938 84 N CB 1.237 39.695 38.487 -0.048 0.000 1.128 84 N HN 0.971 nan 8.380 nan 0.000 0.448 85 A N 0.505 123.272 122.820 -0.087 0.000 2.450 85 A HA 0.481 4.801 4.320 -0.000 0.000 0.255 85 A C 0.895 178.412 177.584 -0.111 0.000 1.096 85 A CA 0.105 52.077 52.037 -0.107 0.000 0.778 85 A CB 0.063 19.008 19.000 -0.092 0.000 1.031 85 A HN 0.751 nan 8.150 nan 0.000 0.494 86 A N 2.682 125.413 122.820 -0.148 0.000 2.035 86 A HA 0.314 4.634 4.320 -0.000 0.000 0.208 86 A C 0.815 178.333 177.584 -0.109 0.000 1.206 86 A CA 0.725 52.687 52.037 -0.126 0.000 0.773 86 A CB 0.212 19.125 19.000 -0.145 0.000 0.878 86 A HN 0.714 nan 8.150 nan 0.000 0.469 87 K N -0.445 119.866 120.400 -0.147 0.000 2.498 87 K HA 0.665 4.985 4.320 -0.000 0.000 0.254 87 K C -1.878 174.705 176.600 -0.028 0.000 0.933 87 K CA -0.351 55.894 56.287 -0.071 0.000 0.806 87 K CB 2.315 34.766 32.500 -0.082 0.000 1.301 87 K HN 0.152 nan 8.250 nan 0.000 0.432 88 I N 3.467 124.089 120.570 0.087 0.000 2.476 88 I HA 0.368 4.538 4.170 -0.000 0.000 0.281 88 I C -0.872 175.396 176.117 0.252 0.000 1.040 88 I CA -0.554 60.855 61.300 0.181 0.000 1.094 88 I CB 1.233 39.358 38.000 0.208 0.000 1.219 88 I HN 0.412 nan 8.210 nan 0.000 0.450 89 I N 6.198 126.921 120.570 0.254 0.000 2.405 89 I HA 0.336 4.506 4.170 -0.000 0.000 0.280 89 I C 0.020 176.306 176.117 0.282 0.000 1.027 89 I CA -0.532 60.919 61.300 0.252 0.000 1.161 89 I CB 0.895 39.060 38.000 0.275 0.000 1.300 89 I HN 0.437 nan 8.210 nan 0.000 0.463 90 K N 3.860 124.357 120.400 0.162 0.000 2.237 90 K HA 0.199 4.519 4.320 -0.000 0.000 0.270 90 K C 0.273 176.958 176.600 0.141 0.000 1.015 90 K CA -0.665 55.674 56.287 0.087 0.000 0.949 90 K CB 0.596 33.051 32.500 -0.074 0.000 0.976 90 K HN 0.472 nan 8.250 nan 0.000 0.472 91 H N 3.784 122.796 119.070 -0.095 0.000 3.034 91 H HA -0.017 4.539 4.556 -0.000 0.000 0.324 91 H C -1.786 173.467 175.328 -0.125 0.000 1.015 91 H CA -1.088 54.715 56.048 -0.409 0.000 1.429 91 H CB 1.060 30.393 29.762 -0.716 0.000 1.429 91 H HN 0.380 nan 8.280 nan 0.000 0.585 92 P HA -0.138 nan 4.420 nan 0.000 0.217 92 P C 0.163 177.509 177.300 0.078 0.000 1.148 92 P CA 1.672 64.721 63.100 -0.085 0.000 0.828 92 P CB 0.212 31.828 31.700 -0.140 0.000 0.783 93 N N -1.709 117.172 118.700 0.302 0.000 2.276 93 N HA 0.089 4.829 4.740 -0.000 0.000 0.212 93 N C 0.069 175.685 175.510 0.178 0.000 1.127 93 N CA -0.407 52.784 53.050 0.236 0.000 0.834 93 N CB -0.581 38.035 38.487 0.216 0.000 1.014 93 N HN 0.142 nan 8.380 nan 0.000 0.491 94 F N 1.952 121.936 119.950 0.056 0.000 2.623 94 F HA -0.070 4.457 4.527 -0.000 0.000 0.383 94 F C 0.141 175.923 175.800 -0.030 0.000 1.077 94 F CA -0.128 57.859 58.000 -0.021 0.000 1.268 94 F CB 0.453 39.443 39.000 -0.017 0.000 1.053 94 F HN 0.032 nan 8.300 nan 0.000 0.571 95 D N 5.870 125.825 120.400 -0.743 0.000 2.505 95 D HA 0.186 4.826 4.640 -0.000 0.000 0.250 95 D C 0.762 176.411 176.300 -1.085 0.000 1.164 95 D CA -0.781 52.808 54.000 -0.686 0.000 0.870 95 D CB 1.167 41.758 40.800 -0.349 0.000 1.160 95 D HN 0.653 nan 8.370 nan 0.000 0.549 96 R N 3.542 123.448 120.500 -0.989 0.000 2.096 96 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 96 R C 1.431 177.495 176.300 -0.393 0.000 1.127 96 R CA 0.879 56.570 56.100 -0.682 0.000 0.968 96 R CB -0.027 30.114 30.300 -0.265 0.000 0.861 96 R HN 0.264 nan 8.270 nan 0.000 0.440 97 K N 0.391 120.594 120.400 -0.329 0.000 1.991 97 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 97 K C 2.181 178.600 176.600 -0.301 0.000 1.045 97 K CA 1.961 58.099 56.287 -0.248 0.000 0.937 97 K CB -0.061 32.325 32.500 -0.191 0.000 0.720 97 K HN 0.418 nan 8.250 nan 0.000 0.438 98 T N -1.225 113.138 114.554 -0.318 0.000 3.081 98 T HA 0.078 4.428 4.350 -0.000 0.000 0.255 98 T C 1.053 175.512 174.700 -0.402 0.000 1.113 98 T CA 0.330 62.226 62.100 -0.340 0.000 1.082 98 T CB -0.142 68.583 68.868 -0.239 0.000 0.939 98 T HN 0.370 nan 8.240 nan 0.000 0.506 99 L N -0.277 120.719 121.223 -0.378 0.000 4.496 99 L HA -0.176 4.164 4.340 -0.000 0.000 0.419 99 L C 0.203 177.042 176.870 -0.052 0.000 1.139 99 L CA 0.231 54.945 54.840 -0.210 0.000 0.975 99 L CB -2.696 39.218 42.059 -0.242 0.000 2.099 99 L HN 0.407 nan 8.230 nan 0.000 0.818 100 N N 1.631 120.256 118.700 -0.124 0.000 2.508 100 N HA 0.162 4.902 4.740 -0.000 0.000 0.264 100 N C 0.639 176.164 175.510 0.025 0.000 1.216 100 N CA 0.967 54.002 53.050 -0.025 0.000 0.943 100 N CB 0.265 38.713 38.487 -0.065 0.000 1.113 100 N HN 0.281 nan 8.380 nan 0.000 0.447 101 N N -0.213 118.506 118.700 0.032 0.000 2.740 101 N HA -0.271 4.469 4.740 -0.000 0.000 0.248 101 N C -1.296 174.192 175.510 -0.037 0.000 1.062 101 N CA 0.247 53.212 53.050 -0.142 0.000 0.704 101 N CB -1.414 36.866 38.487 -0.345 0.000 0.968 101 N HN 0.552 nan 8.380 nan 0.000 0.547 102 N N 1.423 120.172 118.700 0.082 0.000 2.739 102 N HA 0.399 5.139 4.740 -0.000 0.000 0.266 102 N C -0.819 174.633 175.510 -0.096 0.000 1.168 102 N CA 0.054 53.193 53.050 0.147 0.000 1.055 102 N CB 0.153 38.858 38.487 0.365 0.000 1.393 102 N HN 0.532 nan 8.380 nan 0.000 0.514 103 I N 1.700 122.128 120.570 -0.237 0.000 2.913 103 I HA 0.509 4.679 4.170 -0.000 0.000 0.302 103 I C -1.619 174.456 176.117 -0.069 0.000 1.246 103 I CA -0.876 60.308 61.300 -0.194 0.000 1.010 103 I CB 1.753 39.506 38.000 -0.413 0.000 1.259 103 I HN 0.347 nan 8.210 nan 0.000 0.434 104 M N 6.111 125.767 119.600 0.094 0.000 2.578 104 M HA 0.548 5.028 4.480 -0.000 0.000 0.276 104 M C -2.257 174.209 176.300 0.276 0.000 1.245 104 M CA -0.564 54.864 55.300 0.214 0.000 0.871 104 M CB 2.401 35.060 32.600 0.099 0.000 1.722 104 M HN 0.495 nan 8.290 nan 0.000 0.473 105 L N 3.140 124.556 121.223 0.323 0.000 2.362 105 L HA 0.683 5.023 4.340 -0.000 0.000 0.271 105 L C -1.394 175.681 176.870 0.342 0.000 1.002 105 L CA -0.632 54.412 54.840 0.340 0.000 0.818 105 L CB 2.287 44.524 42.059 0.296 0.000 1.298 105 L HN 0.593 nan 8.230 nan 0.000 0.420 106 I N 2.788 123.536 120.570 0.295 0.000 2.447 106 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 106 I C -0.434 175.538 176.117 -0.242 0.000 1.023 106 I CA -0.522 60.806 61.300 0.047 0.000 1.083 106 I CB 1.860 39.864 38.000 0.007 0.000 1.245 106 I HN 0.427 nan 8.210 nan 0.000 0.434 107 K N 6.357 126.335 120.400 -0.703 0.000 2.263 107 K HA 0.436 4.756 4.320 -0.000 0.000 0.272 107 K C -0.929 175.335 176.600 -0.561 0.000 1.033 107 K CA -0.774 54.775 56.287 -1.230 0.000 0.884 107 K CB 0.890 32.386 32.500 -1.673 0.000 1.107 107 K HN 0.373 nan 8.250 nan 0.000 0.460 108 L N 2.910 123.882 121.223 -0.419 0.000 2.439 108 L HA 0.010 4.350 4.340 -0.000 0.000 0.269 108 L C 1.795 178.544 176.870 -0.200 0.000 1.179 108 L CA 0.679 55.385 54.840 -0.224 0.000 0.828 108 L CB 1.105 43.075 42.059 -0.147 0.000 1.106 108 L HN 0.794 nan 8.230 nan 0.000 0.467 109 S N 1.112 116.732 115.700 -0.134 0.000 2.402 109 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 109 S C 0.710 175.260 174.600 -0.083 0.000 1.030 109 S CA 1.368 59.509 58.200 -0.100 0.000 1.003 109 S CB 0.032 63.192 63.200 -0.066 0.000 0.813 109 S HN 0.855 nan 8.310 nan 0.000 0.477 110 S N -0.352 115.304 115.700 -0.073 0.000 2.607 110 S HA 0.687 5.157 4.470 -0.000 0.000 0.273 110 S C -3.399 171.173 174.600 -0.048 0.000 1.148 110 S CA -1.632 56.536 58.200 -0.053 0.000 0.833 110 S CB 1.587 64.767 63.200 -0.033 0.000 1.130 110 S HN 0.068 nan 8.310 nan 0.000 0.470 111 P HA 0.289 nan 4.420 nan 0.000 0.271 111 P C 0.454 177.755 177.300 0.002 0.000 1.216 111 P CA -0.410 62.684 63.100 -0.010 0.000 0.771 111 P CB 0.431 32.133 31.700 0.004 0.000 0.864 112 V N 0.650 120.573 119.914 0.014 0.000 3.596 112 V HA 0.417 4.537 4.120 -0.000 0.000 0.288 112 V C 0.363 176.469 176.094 0.021 0.000 1.021 112 V CA -0.515 61.798 62.300 0.020 0.000 1.020 112 V CB 0.458 32.301 31.823 0.034 0.000 1.243 112 V HN 0.357 nan 8.190 nan 0.000 0.433 113 K N 1.591 122.003 120.400 0.020 0.000 2.263 113 K HA 0.441 4.761 4.320 -0.000 0.000 0.272 113 K C -1.001 175.615 176.600 0.027 0.000 1.033 113 K CA -0.441 55.857 56.287 0.018 0.000 0.884 113 K CB 0.780 33.285 32.500 0.010 0.000 1.107 113 K HN 0.773 nan 8.250 nan 0.000 0.460 114 L N 6.210 127.451 121.223 0.030 0.000 2.313 114 L HA 0.257 4.597 4.340 -0.000 0.000 0.282 114 L C 0.713 177.601 176.870 0.029 0.000 1.092 114 L CA -0.220 54.642 54.840 0.037 0.000 0.831 114 L CB 0.313 42.396 42.059 0.040 0.000 1.159 114 L HN 0.772 nan 8.230 nan 0.000 0.442 115 N N 2.116 120.835 118.700 0.031 0.000 3.316 115 N HA 0.371 5.111 4.740 -0.000 0.000 0.300 115 N C 0.377 175.904 175.510 0.027 0.000 1.567 115 N CA -0.539 52.525 53.050 0.023 0.000 0.821 115 N CB 1.483 39.980 38.487 0.017 0.000 1.748 115 N HN 0.333 nan 8.380 nan 0.000 0.603 116 A N -0.165 122.667 122.820 0.020 0.000 2.070 116 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 116 A C 1.806 179.400 177.584 0.017 0.000 1.159 116 A CA 0.912 52.960 52.037 0.019 0.000 0.656 116 A CB -0.579 18.427 19.000 0.009 0.000 0.800 116 A HN 0.627 nan 8.150 nan 0.000 0.453 117 R N -1.292 119.218 120.500 0.017 0.000 2.282 117 R HA 0.254 4.594 4.340 -0.000 0.000 0.195 117 R C -0.572 175.747 176.300 0.033 0.000 0.909 117 R CA 0.330 56.440 56.100 0.017 0.000 1.039 117 R CB 0.137 30.448 30.300 0.018 0.000 1.015 117 R HN 0.231 nan 8.270 nan 0.000 0.513 118 V N 1.708 121.648 119.914 0.043 0.000 2.380 118 V HA 0.658 4.778 4.120 -0.000 0.000 0.286 118 V C -0.616 175.521 176.094 0.071 0.000 1.015 118 V CA -0.806 61.531 62.300 0.062 0.000 0.834 118 V CB 1.283 33.141 31.823 0.059 0.000 1.009 118 V HN 0.337 nan 8.190 nan 0.000 0.428 119 A N 3.161 126.039 122.820 0.098 0.000 2.549 119 A HA 0.840 5.160 4.320 -0.000 0.000 0.297 119 A C -0.125 177.559 177.584 0.167 0.000 1.061 119 A CA -0.543 51.562 52.037 0.114 0.000 0.690 119 A CB 1.728 20.794 19.000 0.111 0.000 1.287 119 A HN 0.529 nan 8.150 nan 0.000 0.402 120 T N 0.287 114.917 114.554 0.125 0.000 2.748 120 T HA 0.383 4.733 4.350 -0.000 0.000 0.304 120 T C -0.085 174.674 174.700 0.099 0.000 1.041 120 T CA 0.144 62.313 62.100 0.115 0.000 1.033 120 T CB 0.920 69.829 68.868 0.068 0.000 0.995 120 T HN 0.997 nan 8.240 nan 0.000 0.536 121 V N 1.295 121.209 119.914 0.000 0.000 2.495 121 V HA 0.705 4.825 4.120 -0.000 0.000 0.298 121 V C 0.182 176.210 176.094 -0.110 0.000 1.031 121 V CA -0.814 61.374 62.300 -0.186 0.000 0.871 121 V CB 1.110 32.547 31.823 -0.643 0.000 0.988 121 V HN 1.129 nan 8.190 nan 0.000 0.432 122 A N 6.539 129.298 122.820 -0.102 0.000 2.366 122 A HA 0.609 4.929 4.320 -0.000 0.000 0.250 122 A C -0.277 177.270 177.584 -0.061 0.000 1.099 122 A CA -0.205 51.797 52.037 -0.059 0.000 0.794 122 A CB 0.248 19.221 19.000 -0.046 0.000 1.056 122 A HN 0.852 nan 8.150 nan 0.000 0.499 123 L N 0.933 122.136 121.223 -0.033 0.000 2.344 123 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 123 L C -2.009 174.854 176.870 -0.012 0.000 1.035 123 L CA -2.074 52.756 54.840 -0.016 0.000 0.807 123 L CB 1.664 43.722 42.059 -0.003 0.000 1.237 123 L HN 0.469 nan 8.230 nan 0.000 0.442 124 P HA 0.095 nan 4.420 nan 0.000 0.269 124 P C -0.724 176.574 177.300 -0.002 0.000 1.209 124 P CA -0.113 62.985 63.100 -0.004 0.000 0.776 124 P CB 0.749 32.454 31.700 0.008 0.000 0.876 128 c N 1.946 120.540 118.600 -0.009 0.000 2.370 128 c HA 0.894 5.464 4.570 -0.000 0.000 0.354 128 c C 1.244 175.327 174.090 -0.012 0.000 1.218 128 c CA -0.106 56.218 56.329 -0.009 0.000 2.154 128 c CB 0.343 42.847 42.510 -0.010 0.000 2.391 128 c HN 1.062 nan 8.230 nan 0.000 0.540 129 A N 5.073 127.884 122.820 -0.015 0.000 2.440 129 A HA 0.552 4.872 4.320 -0.000 0.000 0.251 129 A C -1.531 176.040 177.584 -0.022 0.000 1.089 129 A CA -0.482 51.542 52.037 -0.021 0.000 0.779 129 A CB -0.283 18.699 19.000 -0.029 0.000 1.022 129 A HN 0.797 nan 8.150 nan 0.000 0.492 133 G N 0.238 109.009 108.800 -0.049 0.000 2.268 133 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.240 133 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.240 133 G C 0.638 175.513 174.900 -0.043 0.000 1.010 133 G CA 0.833 45.907 45.100 -0.043 0.000 0.618 133 G HN 1.845 nan 8.290 nan 0.000 0.516 134 T N 2.865 117.393 114.554 -0.044 0.000 2.946 134 T HA 0.384 4.734 4.350 -0.000 0.000 0.311 134 T C 0.259 174.927 174.700 -0.053 0.000 1.063 134 T CA 0.315 62.391 62.100 -0.040 0.000 1.139 134 T CB 1.063 69.905 68.868 -0.043 0.000 0.994 134 T HN 0.273 nan 8.240 nan 0.000 0.547 135 Q N 1.622 121.401 119.800 -0.035 0.000 2.294 135 Q HA 0.335 4.675 4.340 -0.000 0.000 0.257 135 Q C -0.572 175.412 176.000 -0.027 0.000 0.955 135 Q CA -0.110 55.677 55.803 -0.027 0.000 0.936 135 Q CB 0.854 29.593 28.738 0.002 0.000 1.188 135 Q HN 0.716 nan 8.270 nan 0.000 0.420 136 c N 2.405 120.979 118.600 -0.043 0.000 2.667 136 c HA 0.620 5.190 4.570 -0.000 0.000 0.323 136 c C -0.164 173.920 174.090 -0.010 0.000 1.214 136 c CA -0.996 55.307 56.329 -0.043 0.000 1.721 136 c CB 1.204 43.653 42.510 -0.102 0.000 2.275 136 c HN 0.751 nan 8.230 nan 0.000 0.491 137 L N 2.631 123.861 121.223 0.011 0.000 2.282 137 L HA 0.730 5.070 4.340 -0.000 0.000 0.288 137 L C -0.762 176.117 176.870 0.015 0.000 1.033 137 L CA 0.128 54.991 54.840 0.038 0.000 0.807 137 L CB 0.307 42.414 42.059 0.080 0.000 1.209 137 L HN 0.595 nan 8.230 nan 0.000 0.423 138 I N 4.128 124.695 120.570 -0.004 0.000 2.474 138 I HA 0.699 4.869 4.170 -0.000 0.000 0.294 138 I C -0.231 175.860 176.117 -0.044 0.000 1.005 138 I CA -0.311 60.989 61.300 -0.000 0.000 1.113 138 I CB 1.974 39.985 38.000 0.019 0.000 1.289 138 I HN 0.708 nan 8.210 nan 0.000 0.436 139 S N 2.858 118.535 115.700 -0.039 0.000 2.618 139 S HA 1.018 5.488 4.470 -0.000 0.000 0.277 139 S C -0.528 173.984 174.600 -0.146 0.000 1.138 139 S CA -0.686 57.420 58.200 -0.157 0.000 0.844 139 S CB 2.307 65.368 63.200 -0.233 0.000 1.127 139 S HN 1.203 nan 8.310 nan 0.000 0.474 140 G N -0.440 108.183 108.800 -0.295 0.000 2.328 140 G HA2 0.429 4.389 3.960 -0.000 0.000 0.295 140 G HA3 0.429 4.389 3.960 -0.000 0.000 0.295 140 G C -1.804 172.909 174.900 -0.312 0.000 1.413 140 G CA -0.769 44.223 45.100 -0.181 0.000 0.817 140 G HN 0.647 nan 8.290 nan 0.000 0.546 141 W N 1.319 122.547 121.300 -0.119 0.000 2.145 141 W HA 0.457 5.117 4.660 -0.000 0.000 0.370 141 W C 0.736 177.177 176.519 -0.131 0.000 0.850 141 W CA -0.355 56.848 57.345 -0.238 0.000 2.615 141 W CB 1.205 30.341 29.460 -0.541 0.000 1.376 141 W HN 0.832 nan 8.180 nan 0.000 0.654 142 G N 0.933 109.821 108.800 0.148 0.000 2.557 142 G HA2 0.078 4.038 3.960 -0.000 0.000 0.292 142 G HA3 0.078 4.038 3.960 -0.000 0.000 0.292 142 G C -0.264 174.692 174.900 0.093 0.000 1.237 142 G CA -0.568 44.623 45.100 0.151 0.000 0.978 142 G HN 0.066 nan 8.290 nan 0.000 0.498 143 N N -1.185 117.568 118.700 0.088 0.000 2.412 143 N HA 0.089 4.829 4.740 -0.000 0.000 0.254 143 N C 1.467 177.000 175.510 0.039 0.000 1.232 143 N CA 0.914 53.999 53.050 0.058 0.000 0.880 143 N CB 0.798 39.318 38.487 0.055 0.000 1.076 143 N HN 0.468 nan 8.380 nan 0.000 0.458 144 T N 1.156 115.728 114.554 0.028 0.000 3.105 144 T HA 0.273 4.623 4.350 -0.000 0.000 0.253 144 T C 0.242 174.952 174.700 0.017 0.000 1.047 144 T CA -0.160 61.950 62.100 0.017 0.000 0.944 144 T CB -0.372 68.500 68.868 0.008 0.000 1.016 144 T HN 0.234 nan 8.240 nan 0.000 0.544 145 L N 0.383 121.618 121.223 0.019 0.000 2.388 145 L HA 0.519 4.859 4.340 -0.000 0.000 0.264 145 L C 1.340 178.219 176.870 0.014 0.000 0.998 145 L CA -0.879 53.970 54.840 0.015 0.000 0.817 145 L CB 2.081 44.148 42.059 0.013 0.000 1.338 145 L HN 0.016 nan 8.230 nan 0.000 0.414 146 S N 0.163 115.871 115.700 0.012 0.000 2.387 146 S HA -0.018 4.452 4.470 -0.000 0.000 0.226 146 S C 0.673 175.274 174.600 0.001 0.000 1.026 146 S CA 0.938 59.143 58.200 0.010 0.000 0.972 146 S CB 0.130 63.338 63.200 0.014 0.000 0.814 146 S HN 0.561 nan 8.310 nan 0.000 0.477 147 S N -0.742 114.960 115.700 0.003 0.000 2.619 147 S HA 0.617 5.087 4.470 -0.000 0.000 0.280 147 S C -0.280 174.321 174.600 0.003 0.000 1.150 147 S CA 0.115 58.315 58.200 -0.000 0.000 0.978 147 S CB 0.884 64.085 63.200 0.002 0.000 1.041 147 S HN 1.067 nan 8.310 nan 0.000 0.485 148 G N 1.958 110.759 108.800 0.003 0.000 2.610 148 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.304 148 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.304 148 G C -1.405 173.500 174.900 0.008 0.000 1.309 148 G CA -0.388 44.715 45.100 0.005 0.000 0.906 148 G HN 1.369 nan 8.290 nan 0.000 0.521 149 V N 0.344 120.263 119.914 0.010 0.000 2.495 149 V HA 0.798 4.918 4.120 -0.000 0.000 0.298 149 V C 0.050 176.153 176.094 0.015 0.000 1.031 149 V CA -0.368 61.940 62.300 0.014 0.000 0.871 149 V CB 1.899 33.729 31.823 0.012 0.000 0.988 149 V HN 1.144 nan 8.190 nan 0.000 0.432 150 N N 2.581 121.294 118.700 0.021 0.000 2.875 150 N HA 0.241 4.981 4.740 -0.000 0.000 0.253 150 N C -1.138 174.391 175.510 0.032 0.000 1.296 150 N CA -0.308 52.755 53.050 0.022 0.000 0.816 150 N CB 1.309 39.806 38.487 0.017 0.000 1.504 150 N HN 0.780 nan 8.380 nan 0.000 0.582 151 E N 3.240 123.462 120.200 0.036 0.000 2.167 151 E HA 0.348 4.698 4.350 -0.000 0.000 0.284 151 E C -2.022 174.604 176.600 0.043 0.000 1.016 151 E CA -1.642 54.788 56.400 0.051 0.000 0.817 151 E CB 1.299 31.035 29.700 0.059 0.000 1.080 151 E HN 0.431 nan 8.360 nan 0.000 0.397 152 P HA 0.121 nan 4.420 nan 0.000 0.276 152 P C -0.514 176.831 177.300 0.075 0.000 1.261 152 P CA -0.264 62.863 63.100 0.045 0.000 0.800 152 P CB 1.274 32.992 31.700 0.029 0.000 1.066 153 D N -0.632 119.801 120.400 0.055 0.000 2.324 153 D HA 0.149 4.789 4.640 -0.000 0.000 0.212 153 D C 0.662 177.024 176.300 0.103 0.000 0.984 153 D CA 0.715 54.746 54.000 0.051 0.000 0.885 153 D CB 0.149 40.957 40.800 0.012 0.000 0.996 153 D HN 0.238 nan 8.370 nan 0.000 0.505 154 L N 1.468 122.694 121.223 0.005 0.000 2.357 154 L HA 0.304 4.644 4.340 -0.000 0.000 0.273 154 L C 0.060 176.785 176.870 -0.243 0.000 1.080 154 L CA -1.014 53.720 54.840 -0.177 0.000 0.803 154 L CB 1.618 43.530 42.059 -0.246 0.000 1.174 154 L HN -0.046 nan 8.230 nan 0.000 0.443 155 L N 3.039 123.966 121.223 -0.493 0.000 2.462 155 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 155 L C 0.037 176.616 176.870 -0.485 0.000 1.166 155 L CA 0.265 54.582 54.840 -0.872 0.000 0.880 155 L CB 0.342 41.803 42.059 -0.998 0.000 1.142 155 L HN 0.488 nan 8.230 nan 0.000 0.473 156 Q N 4.216 123.729 119.800 -0.477 0.000 2.214 156 Q HA 0.401 4.741 4.340 -0.000 0.000 0.251 156 Q C -0.900 174.845 176.000 -0.425 0.000 0.936 156 Q CA -0.361 55.227 55.803 -0.359 0.000 0.894 156 Q CB 1.855 30.446 28.738 -0.245 0.000 1.252 156 Q HN 0.721 nan 8.270 nan 0.000 0.448 157 c N 1.728 119.969 118.600 -0.599 0.000 2.561 157 c HA 0.761 5.331 4.570 -0.000 0.000 0.319 157 c C -0.765 172.879 174.090 -0.743 0.000 1.198 157 c CA -0.590 55.301 56.329 -0.730 0.000 1.665 157 c CB 1.360 43.273 42.510 -0.995 0.000 2.258 157 c HN 0.742 nan 8.230 nan 0.000 0.493 158 L N 3.342 124.376 121.223 -0.314 0.000 2.528 158 L HA 0.474 4.814 4.340 -0.000 0.000 0.267 158 L C -1.525 175.414 176.870 0.114 0.000 0.961 158 L CA 0.133 54.958 54.840 -0.026 0.000 0.866 158 L CB 1.404 43.484 42.059 0.036 0.000 1.248 158 L HN 0.602 nan 8.230 nan 0.000 0.404 159 D N 5.092 125.644 120.400 0.253 0.000 2.280 159 D HA 0.719 5.359 4.640 -0.000 0.000 0.243 159 D C -0.384 176.072 176.300 0.261 0.000 1.129 159 D CA 0.169 54.296 54.000 0.212 0.000 0.848 159 D CB 1.891 42.823 40.800 0.221 0.000 1.107 159 D HN 0.689 nan 8.370 nan 0.000 0.471 160 A N 3.460 126.349 122.820 0.115 0.000 2.594 160 A HA 0.754 5.074 4.320 -0.000 0.000 0.295 160 A C -2.992 174.483 177.584 -0.182 0.000 1.071 160 A CA -1.282 50.705 52.037 -0.084 0.000 0.685 160 A CB 2.597 21.537 19.000 -0.101 0.000 1.285 160 A HN 0.293 nan 8.150 nan 0.000 0.405 161 P HA 0.664 nan 4.420 nan 0.000 0.298 161 P C -1.058 176.104 177.300 -0.230 0.000 1.341 161 P CA -0.718 62.257 63.100 -0.207 0.000 0.988 161 P CB 1.275 32.869 31.700 -0.177 0.000 1.265 162 L N 1.292 122.419 121.223 -0.160 0.000 2.426 162 L HA 0.201 4.541 4.340 -0.000 0.000 0.271 162 L C 0.566 177.369 176.870 -0.113 0.000 1.169 162 L CA 0.257 55.016 54.840 -0.136 0.000 0.836 162 L CB -0.199 41.802 42.059 -0.095 0.000 1.112 162 L HN 0.208 nan 8.230 nan 0.000 0.465 163 L N 3.980 125.147 121.223 -0.092 0.000 2.344 163 L HA 0.487 4.827 4.340 -0.000 0.000 0.272 163 L C -2.067 174.781 176.870 -0.036 0.000 1.035 163 L CA -1.971 52.828 54.840 -0.067 0.000 0.807 163 L CB 1.352 43.375 42.059 -0.060 0.000 1.237 163 L HN 0.400 nan 8.230 nan 0.000 0.442 164 P HA 0.005 nan 4.420 nan 0.000 0.268 164 P C -0.083 177.216 177.300 -0.002 0.000 1.205 164 P CA -0.121 62.971 63.100 -0.013 0.000 0.771 164 P CB 0.662 32.356 31.700 -0.011 0.000 0.858 165 Q N 3.338 123.141 119.800 0.005 0.000 2.152 165 Q HA -0.237 4.103 4.340 -0.000 0.000 0.206 165 Q C 2.022 178.035 176.000 0.022 0.000 0.985 165 Q CA 2.453 58.267 55.803 0.018 0.000 0.863 165 Q CB -1.156 27.593 28.738 0.019 0.000 0.904 165 Q HN 0.562 nan 8.270 nan 0.000 0.422 166 A N 0.421 123.248 122.820 0.012 0.000 1.903 166 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 166 A C 1.893 179.482 177.584 0.008 0.000 1.191 166 A CA 2.098 54.141 52.037 0.010 0.000 0.638 166 A CB -0.820 18.182 19.000 0.003 0.000 0.823 166 A HN 0.405 nan 8.150 nan 0.000 0.451 167 D N -1.187 119.215 120.400 0.002 0.000 2.123 167 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 167 D C 2.018 178.318 176.300 -0.001 0.000 0.976 167 D CA 1.149 55.145 54.000 -0.007 0.000 0.831 167 D CB -0.600 40.193 40.800 -0.012 0.000 0.974 167 D HN 0.443 nan 8.370 nan 0.000 0.469 168 c N 1.233 119.848 118.600 0.025 0.000 2.436 168 c HA -0.103 4.467 4.570 -0.000 0.000 0.277 168 c C 2.423 176.574 174.090 0.102 0.000 1.241 168 c CA 0.932 57.303 56.329 0.070 0.000 1.721 168 c CB -0.877 41.675 42.510 0.071 0.000 2.043 168 c HN 0.342 nan 8.230 nan 0.000 0.472 169 E N 0.670 120.919 120.200 0.082 0.000 2.153 169 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 169 E C 2.282 178.915 176.600 0.055 0.000 0.988 169 E CA 1.307 57.761 56.400 0.090 0.000 0.811 169 E CB -0.294 29.445 29.700 0.065 0.000 0.746 169 E HN 0.766 nan 8.360 nan 0.000 0.466 170 A N 1.127 123.954 122.820 0.013 0.000 1.968 170 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 170 A C 2.319 179.857 177.584 -0.077 0.000 1.169 170 A CA 1.096 53.120 52.037 -0.020 0.000 0.638 170 A CB -0.189 18.794 19.000 -0.029 0.000 0.812 170 A HN 0.098 nan 8.150 nan 0.000 0.446 171 S N -1.111 114.503 115.700 -0.143 0.000 2.368 171 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 171 S C 0.164 174.447 174.600 -0.528 0.000 1.030 171 S CA 1.094 59.045 58.200 -0.415 0.000 0.999 171 S CB -0.385 62.458 63.200 -0.594 0.000 0.844 171 S HN 0.686 nan 8.310 nan 0.000 0.459 172 Y N 1.271 121.605 120.300 0.057 0.000 2.553 172 Y HA 0.340 4.890 4.550 -0.000 0.000 0.369 172 Y C -2.662 173.301 175.900 0.104 0.000 0.964 172 Y CA -3.139 55.033 58.100 0.120 0.000 1.156 172 Y CB -0.307 38.311 38.460 0.265 0.000 1.218 172 Y HN 0.039 nan 8.280 nan 0.000 0.630 173 P HA -0.142 nan 4.420 nan 0.000 0.243 173 P C 1.081 178.438 177.300 0.096 0.000 1.107 173 P CA 2.124 65.280 63.100 0.093 0.000 0.848 173 P CB 0.173 31.898 31.700 0.041 0.000 0.771 174 G N 3.511 112.365 108.800 0.090 0.000 2.155 174 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 174 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 174 G C 0.752 175.697 174.900 0.075 0.000 0.983 174 G CA 0.571 45.710 45.100 0.065 0.000 0.676 174 G HN 0.674 nan 8.290 nan 0.000 0.528 175 K N -0.395 120.091 120.400 0.143 0.000 2.358 175 K HA 0.419 4.739 4.320 -0.000 0.000 0.197 175 K C 0.379 177.119 176.600 0.233 0.000 1.025 175 K CA -0.103 56.280 56.287 0.160 0.000 1.104 175 K CB 0.548 33.091 32.500 0.073 0.000 0.855 175 K HN 0.296 nan 8.250 nan 0.000 0.531 176 I N 2.525 123.221 120.570 0.209 0.000 2.509 176 I HA 0.194 4.364 4.170 -0.000 0.000 0.293 176 I C 0.358 176.550 176.117 0.126 0.000 1.020 176 I CA -0.563 60.864 61.300 0.212 0.000 1.088 176 I CB 1.564 39.685 38.000 0.201 0.000 1.267 176 I HN 0.119 nan 8.210 nan 0.000 0.430 177 T N 0.276 114.901 114.554 0.119 0.000 2.919 177 T HA 0.277 4.627 4.350 -0.000 0.000 0.282 177 T C 0.876 175.614 174.700 0.063 0.000 1.020 177 T CA -0.494 61.650 62.100 0.073 0.000 0.994 177 T CB 1.646 70.547 68.868 0.055 0.000 1.180 177 T HN 0.646 nan 8.240 nan 0.000 0.566 178 D N -0.002 120.418 120.400 0.033 0.000 2.348 178 D HA -0.133 4.507 4.640 -0.000 0.000 0.216 178 D C 0.987 177.294 176.300 0.012 0.000 0.970 178 D CA 0.669 54.677 54.000 0.012 0.000 0.889 178 D CB -0.403 40.391 40.800 -0.010 0.000 0.912 178 D HN 0.766 nan 8.370 nan 0.000 0.524 179 N N -0.205 118.523 118.700 0.046 0.000 2.214 179 N HA 0.055 4.795 4.740 -0.000 0.000 0.214 179 N C 0.070 175.677 175.510 0.161 0.000 1.132 179 N CA -0.279 52.827 53.050 0.093 0.000 0.856 179 N CB 0.408 38.973 38.487 0.129 0.000 1.020 179 N HN 0.142 nan 8.380 nan 0.000 0.509 180 M N 1.185 120.867 119.600 0.137 0.000 2.528 180 M HA 0.437 4.917 4.480 -0.000 0.000 0.321 180 M C -1.028 175.335 176.300 0.106 0.000 1.153 180 M CA -1.009 54.382 55.300 0.151 0.000 0.951 180 M CB 3.131 35.843 32.600 0.187 0.000 1.705 180 M HN -0.158 nan 8.290 nan 0.000 0.451 181 V N 1.639 121.615 119.914 0.103 0.000 2.841 181 V HA 0.542 4.662 4.120 -0.000 0.000 0.310 181 V C -1.387 174.768 176.094 0.102 0.000 1.090 181 V CA -0.486 61.861 62.300 0.079 0.000 0.930 181 V CB 1.978 33.835 31.823 0.058 0.000 1.014 181 V HN 1.060 nan 8.190 nan 0.000 0.425 182 c N 5.278 123.919 118.600 0.069 0.000 2.365 182 c HA 0.785 5.355 4.570 -0.000 0.000 0.351 182 c C -0.034 174.073 174.090 0.028 0.000 1.240 182 c CA -0.512 55.872 56.329 0.091 0.000 2.062 182 c CB 0.806 43.353 42.510 0.062 0.000 2.387 182 c HN 0.729 nan 8.230 nan 0.000 0.537 183 V N 3.718 123.666 119.914 0.056 0.000 2.445 183 V HA 0.340 4.460 4.120 -0.000 0.000 0.283 183 V C -0.793 175.253 176.094 -0.079 0.000 1.014 183 V CA -0.277 61.923 62.300 -0.166 0.000 0.852 183 V CB 0.235 31.725 31.823 -0.554 0.000 1.021 183 V HN 0.694 nan 8.190 nan 0.000 0.435 184 F N 4.043 124.017 119.950 0.040 0.000 2.404 184 F HA 0.448 4.975 4.527 0.000 0.000 0.345 184 F C 1.164 176.978 175.800 0.024 0.000 1.110 184 F CA -0.834 57.182 58.000 0.027 0.000 1.130 184 F CB 1.309 40.326 39.000 0.028 0.000 1.129 184 F HN 0.224 nan 8.300 nan 0.000 0.500 185 L N 2.382 123.693 121.223 0.146 0.000 2.291 185 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 185 L C 2.216 179.143 176.870 0.095 0.000 1.120 185 L CA 1.080 55.971 54.840 0.085 0.000 0.799 185 L CB -1.090 40.992 42.059 0.037 0.000 0.925 185 L HN 0.597 nan 8.230 nan 0.000 0.446 186 E N 0.843 121.120 120.200 0.128 0.000 2.268 186 E HA 0.040 4.390 4.350 -0.000 0.000 0.195 186 E C 1.068 177.715 176.600 0.079 0.000 0.995 186 E CA 0.728 57.181 56.400 0.088 0.000 0.836 186 E CB -0.451 29.292 29.700 0.072 0.000 0.763 186 E HN 0.296 nan 8.360 nan 0.000 0.491 187 G N 1.790 110.662 108.800 0.120 0.000 3.436 187 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.685 187 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.685 187 G C -0.768 174.162 174.900 0.050 0.000 1.039 187 G CA -0.275 44.882 45.100 0.096 0.000 0.879 187 G HN 0.181 nan 8.290 nan 0.000 0.478 188 K N 0.592 121.006 120.400 0.024 0.000 6.826 188 K HA -0.047 4.273 4.320 -0.000 0.000 0.788 188 K C -0.513 176.229 176.600 0.238 0.000 2.287 188 K CA 1.440 57.765 56.287 0.064 0.000 1.704 188 K CB -0.313 32.085 32.500 -0.169 0.000 2.053 188 K HN 1.093 nan 8.250 nan 0.000 0.296 189 D N 0.038 120.540 120.400 0.170 0.000 2.713 189 D HA 0.342 4.982 4.640 -0.000 0.000 0.306 189 D C -1.050 175.333 176.300 0.137 0.000 1.299 189 D CA 0.182 54.290 54.000 0.181 0.000 0.823 189 D CB 1.386 42.275 40.800 0.148 0.000 1.353 189 D HN 0.334 nan 8.370 nan 0.000 0.447 190 S N -0.492 115.298 115.700 0.149 0.000 2.672 190 S HA 0.785 5.255 4.470 -0.000 0.000 0.276 190 S C -0.141 174.500 174.600 0.068 0.000 1.207 190 S CA -0.438 57.831 58.200 0.115 0.000 1.002 190 S CB 1.363 64.660 63.200 0.162 0.000 0.998 190 S HN 0.661 nan 8.310 nan 0.000 0.542 191 c N 0.148 118.788 118.600 0.066 0.000 3.336 191 c HA 0.548 5.118 4.570 -0.000 0.000 0.339 191 c C -1.032 173.112 174.090 0.088 0.000 1.468 191 c CA -0.480 55.886 56.329 0.062 0.000 1.287 191 c CB 1.195 43.739 42.510 0.056 0.000 1.682 191 c HN 1.063 nan 8.230 nan 0.000 0.451 192 Q N 0.514 120.370 119.800 0.094 0.000 2.304 192 Q HA 0.397 4.737 4.340 -0.000 0.000 0.301 192 Q C 1.055 177.148 176.000 0.154 0.000 1.063 192 Q CA 2.320 58.200 55.803 0.128 0.000 0.947 192 Q CB 0.247 29.050 28.738 0.109 0.000 1.201 192 Q HN 1.468 nan 8.270 nan 0.000 0.389 193 G N 2.357 111.269 108.800 0.187 0.000 2.217 193 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.246 193 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.246 193 G C 0.428 175.500 174.900 0.287 0.000 0.990 193 G CA 0.263 45.517 45.100 0.257 0.000 0.627 193 G HN 0.654 nan 8.290 nan 0.000 0.522 194 D N 0.813 121.326 120.400 0.189 0.000 2.355 194 D HA 0.210 4.850 4.640 -0.000 0.000 0.206 194 D C 1.390 177.766 176.300 0.127 0.000 1.010 194 D CA 0.715 54.811 54.000 0.159 0.000 0.875 194 D CB 0.031 40.903 40.800 0.120 0.000 0.966 194 D HN 0.354 nan 8.370 nan 0.000 0.512 195 S N -0.027 115.744 115.700 0.117 0.000 2.642 195 S HA 0.253 4.723 4.470 -0.000 0.000 0.308 195 S C 1.568 176.148 174.600 -0.032 0.000 1.255 195 S CA 0.901 59.147 58.200 0.077 0.000 1.057 195 S CB 0.505 63.785 63.200 0.133 0.000 0.785 195 S HN 0.488 nan 8.310 nan 0.000 0.500 196 G N 2.243 111.024 108.800 -0.031 0.000 2.184 196 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.264 196 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.264 196 G C 0.418 175.346 174.900 0.046 0.000 0.975 196 G CA 0.049 45.131 45.100 -0.030 0.000 0.642 196 G HN 1.131 nan 8.290 nan 0.000 0.536 197 G N 0.145 108.999 108.800 0.089 0.000 2.588 197 G HA2 0.684 4.644 3.960 -0.000 0.000 0.281 197 G HA3 0.684 4.644 3.960 -0.000 0.000 0.281 197 G C -2.168 172.819 174.900 0.145 0.000 1.236 197 G CA -0.505 44.668 45.100 0.121 0.000 0.969 197 G HN 0.309 nan 8.290 nan 0.000 0.504 198 P HA 0.365 nan 4.420 nan 0.000 0.286 198 P C -0.866 176.500 177.300 0.111 0.000 1.261 198 P CA -0.468 62.719 63.100 0.145 0.000 0.821 198 P CB 2.030 33.869 31.700 0.231 0.000 1.013 199 V N 3.144 123.088 119.914 0.049 0.000 2.350 199 V HA 0.277 4.397 4.120 -0.000 0.000 0.285 199 V C 0.236 176.303 176.094 -0.045 0.000 1.014 199 V CA -0.663 61.608 62.300 -0.048 0.000 0.831 199 V CB 1.639 33.334 31.823 -0.214 0.000 1.000 199 V HN 0.263 nan 8.190 nan 0.000 0.433 200 V N 3.921 123.817 119.914 -0.030 0.000 2.448 200 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 200 V C -0.254 175.820 176.094 -0.033 0.000 1.025 200 V CA -0.366 61.904 62.300 -0.050 0.000 0.859 200 V CB 1.785 33.560 31.823 -0.081 0.000 0.988 200 V HN 0.991 nan 8.190 nan 0.000 0.431 201 c N 5.049 123.622 118.600 -0.045 0.000 2.316 201 c HA 0.477 5.047 4.570 -0.000 0.000 0.324 201 c C 0.336 174.410 174.090 -0.026 0.000 1.226 201 c CA -1.273 55.036 56.329 -0.034 0.000 1.450 201 c CB -0.228 42.255 42.510 -0.045 0.000 2.123 201 c HN 0.983 nan 8.230 nan 0.000 0.454 202 N N 2.016 120.708 118.700 -0.013 0.000 2.614 202 N HA -0.195 4.545 4.740 -0.000 0.000 0.276 202 N C 1.069 176.570 175.510 -0.016 0.000 1.119 202 N CA 1.221 54.267 53.050 -0.008 0.000 0.742 202 N CB -0.893 37.589 38.487 -0.008 0.000 0.900 202 N HN 1.566 nan 8.380 nan 0.000 0.549 203 G N -0.282 108.509 108.800 -0.014 0.000 2.280 203 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.282 203 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.282 203 G C 0.107 174.965 174.900 -0.069 0.000 1.000 203 G CA 1.593 46.677 45.100 -0.027 0.000 0.751 203 G HN 0.740 nan 8.290 nan 0.000 0.515 210 Q N 1.901 121.684 119.800 -0.028 0.000 2.391 210 Q HA 0.493 4.833 4.340 -0.000 0.000 0.211 210 Q C 0.635 176.646 176.000 0.018 0.000 0.908 210 Q CA 0.850 56.648 55.803 -0.008 0.000 0.920 210 Q CB 1.649 30.366 28.738 -0.035 0.000 1.056 210 Q HN 0.747 nan 8.270 nan 0.000 0.523 211 G N -0.095 108.716 108.800 0.018 0.000 2.695 211 G HA2 0.687 4.647 3.960 -0.000 0.000 0.290 211 G HA3 0.687 4.647 3.960 -0.000 0.000 0.290 211 G C -1.472 173.506 174.900 0.130 0.000 1.410 211 G CA -0.531 44.614 45.100 0.076 0.000 0.844 211 G HN 0.031 nan 8.290 nan 0.000 0.478 212 I N 0.711 121.415 120.570 0.224 0.000 2.512 212 I HA 0.215 4.385 4.170 -0.000 0.000 0.287 212 I C -0.129 176.168 176.117 0.301 0.000 1.069 212 I CA -0.954 60.476 61.300 0.216 0.000 1.056 212 I CB 2.427 40.511 38.000 0.141 0.000 1.229 212 I HN 0.217 nan 8.210 nan 0.000 0.429 213 V N 5.270 125.352 119.914 0.280 0.000 2.475 213 V HA -0.042 4.078 4.120 -0.000 0.000 0.292 213 V C 0.851 176.974 176.094 0.048 0.000 1.003 213 V CA 0.757 63.098 62.300 0.068 0.000 1.120 213 V CB 0.662 32.545 31.823 0.101 0.000 0.937 213 V HN 0.953 nan 8.190 nan 0.000 0.476 214 S N 5.013 120.664 115.700 -0.082 0.000 2.942 214 S HA 0.326 4.796 4.470 -0.000 0.000 0.220 214 S C 0.134 174.855 174.600 0.201 0.000 0.945 214 S CA 0.046 58.354 58.200 0.180 0.000 0.851 214 S CB 0.485 63.831 63.200 0.243 0.000 0.820 214 S HN 0.896 nan 8.310 nan 0.000 0.624 215 W N 0.192 121.370 121.300 -0.204 0.000 3.018 215 W HA 0.665 5.325 4.660 -0.000 0.000 0.382 215 W C -0.468 175.912 176.519 -0.232 0.000 1.161 215 W CA -0.421 56.794 57.345 -0.216 0.000 1.144 215 W CB 0.351 29.674 29.460 -0.228 0.000 1.499 215 W HN 0.652 nan 8.180 nan 0.000 0.596 216 G N -0.164 108.573 108.800 -0.106 0.000 2.340 216 G HA2 0.369 4.329 3.960 -0.000 0.000 0.298 216 G HA3 0.369 4.329 3.960 -0.000 0.000 0.298 216 G C -2.794 172.249 174.900 0.238 0.000 1.498 216 G CA -0.837 44.181 45.100 -0.138 0.000 0.847 216 G HN 1.008 nan 8.290 nan 0.000 0.594 220 c N 0.760 119.338 118.600 -0.035 0.000 3.246 220 c HA 0.762 5.332 4.570 -0.000 0.000 0.204 220 c C -0.348 173.763 174.090 0.035 0.000 1.879 220 c CA -0.359 55.980 56.329 0.017 0.000 1.318 220 c CB -2.128 40.393 42.510 0.018 0.000 2.288 220 c HN 0.598 nan 8.230 nan 0.000 0.530 221 L N -0.255 121.017 121.223 0.080 0.000 3.025 221 L HA 0.265 4.605 4.340 -0.000 0.000 0.240 221 L C -2.903 174.021 176.870 0.091 0.000 0.985 221 L CA -1.171 53.719 54.840 0.083 0.000 1.029 221 L CB 1.616 43.742 42.059 0.112 0.000 1.519 221 L HN -0.112 nan 8.230 nan 0.000 0.422 222 P HA 0.111 nan 4.420 nan 0.000 0.265 222 P C -0.515 176.812 177.300 0.045 0.000 1.193 222 P CA 0.545 63.681 63.100 0.059 0.000 0.765 222 P CB 0.286 32.013 31.700 0.045 0.000 0.823 223 D N 0.614 121.028 120.400 0.024 0.000 3.076 223 D HA -0.159 4.481 4.640 -0.000 0.000 0.218 223 D C -0.473 175.771 176.300 -0.094 0.000 1.156 223 D CA 0.941 54.920 54.000 -0.035 0.000 0.921 223 D CB -1.435 39.339 40.800 -0.043 0.000 1.113 223 D HN 0.547 nan 8.370 nan 0.000 0.418 224 N N 0.891 119.583 118.700 -0.013 0.000 2.733 224 N HA 0.154 4.894 4.740 -0.000 0.000 0.271 224 N C -2.542 173.054 175.510 0.143 0.000 1.720 224 N CA -0.685 52.382 53.050 0.029 0.000 0.803 224 N CB 1.990 40.621 38.487 0.240 0.000 1.208 224 N HN 0.144 nan 8.380 nan 0.000 0.498 225 P HA 0.045 nan 4.420 nan 0.000 0.271 225 P C 0.585 177.968 177.300 0.139 0.000 1.233 225 P CA 0.112 63.290 63.100 0.131 0.000 0.789 225 P CB 0.988 32.736 31.700 0.079 0.000 0.951 226 G N -0.229 108.653 108.800 0.136 0.000 2.442 226 G HA2 0.364 4.324 3.960 -0.000 0.000 0.249 226 G HA3 0.364 4.324 3.960 -0.000 0.000 0.249 226 G C -0.582 174.241 174.900 -0.127 0.000 1.263 226 G CA -0.411 44.662 45.100 -0.045 0.000 0.846 226 G HN 0.464 nan 8.290 nan 0.000 0.555 227 V N 3.303 122.848 119.914 -0.616 0.000 2.398 227 V HA 0.736 4.856 4.120 -0.000 0.000 0.286 227 V C -1.243 174.466 176.094 -0.641 0.000 1.026 227 V CA -0.981 60.923 62.300 -0.660 0.000 0.868 227 V CB 0.468 31.575 31.823 -1.194 0.000 0.982 227 V HN 0.602 nan 8.190 nan 0.000 0.443 228 Y N 2.596 122.799 120.300 -0.161 0.000 2.485 228 Y HA 0.498 5.048 4.550 -0.000 0.000 0.345 228 Y C 0.895 176.823 175.900 0.047 0.000 0.998 228 Y CA -0.962 57.123 58.100 -0.026 0.000 1.059 228 Y CB 2.006 40.459 38.460 -0.012 0.000 1.234 228 Y HN 0.518 nan 8.280 nan 0.000 0.461 229 T N 3.590 118.281 114.554 0.229 0.000 2.867 229 T HA -0.016 4.334 4.350 -0.000 0.000 0.297 229 T C 0.039 174.872 174.700 0.222 0.000 0.989 229 T CA -0.175 62.051 62.100 0.210 0.000 1.159 229 T CB -0.018 68.935 68.868 0.142 0.000 0.928 229 T HN 0.403 nan 8.240 nan 0.000 0.538 230 K N 5.175 125.722 120.400 0.245 0.000 2.244 230 K HA 0.200 4.520 4.320 -0.000 0.000 0.263 230 K C 0.992 177.756 176.600 0.273 0.000 1.103 230 K CA -0.408 55.996 56.287 0.195 0.000 0.966 230 K CB 0.255 32.825 32.500 0.117 0.000 1.429 230 K HN 0.366 nan 8.250 nan 0.000 0.434 231 V N 3.145 123.207 119.914 0.246 0.000 2.370 231 V HA -0.387 3.733 4.120 -0.000 0.000 0.252 231 V C 2.487 178.710 176.094 0.215 0.000 1.068 231 V CA 2.239 64.701 62.300 0.269 0.000 1.061 231 V CB -1.222 30.698 31.823 0.163 0.000 0.656 231 V HN 1.004 nan 8.190 nan 0.000 0.455 232 c N 0.240 118.903 118.600 0.105 0.000 2.419 232 c HA -0.047 4.523 4.570 -0.000 0.000 0.283 232 c C 2.130 176.210 174.090 -0.018 0.000 1.373 232 c CA 0.659 57.012 56.329 0.039 0.000 1.781 232 c CB -1.677 40.842 42.510 0.014 0.000 1.886 232 c HN 0.573 nan 8.230 nan 0.000 0.520 233 N N -0.425 118.215 118.700 -0.099 0.000 2.461 233 N HA 0.098 4.838 4.740 -0.000 0.000 0.188 233 N C 0.130 175.320 175.510 -0.532 0.000 1.134 233 N CA 0.689 53.511 53.050 -0.380 0.000 0.878 233 N CB -0.214 37.906 38.487 -0.611 0.000 0.972 233 N HN 0.744 nan 8.380 nan 0.000 0.456 234 Y N -1.625 118.744 120.300 0.115 0.000 2.738 234 Y HA 0.277 4.827 4.550 0.000 0.000 0.249 234 Y C 1.484 177.525 175.900 0.235 0.000 1.157 234 Y CA -0.389 57.847 58.100 0.227 0.000 1.189 234 Y CB 0.125 38.721 38.460 0.228 0.000 1.262 234 Y HN -0.212 nan 8.280 nan 0.000 0.554 235 V N 0.035 120.080 119.914 0.218 0.000 2.515 235 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 235 V C 2.085 178.239 176.094 0.099 0.000 1.058 235 V CA 2.405 64.786 62.300 0.136 0.000 1.064 235 V CB -0.070 31.794 31.823 0.069 0.000 0.675 235 V HN 0.353 nan 8.190 nan 0.000 0.461 236 D N -1.352 119.122 120.400 0.123 0.000 2.162 236 D HA -0.184 4.456 4.640 -0.000 0.000 0.203 236 D C 1.818 178.180 176.300 0.104 0.000 0.967 236 D CA 0.981 55.036 54.000 0.091 0.000 0.840 236 D CB -0.102 40.746 40.800 0.080 0.000 0.972 236 D HN 0.514 nan 8.370 nan 0.000 0.482 237 W N 1.425 122.762 121.300 0.062 0.000 2.381 237 W HA -0.071 4.589 4.660 -0.000 0.000 0.323 237 W C 2.155 178.671 176.519 -0.005 0.000 1.194 237 W CA 1.651 59.039 57.345 0.071 0.000 1.296 237 W CB -0.867 28.724 29.460 0.218 0.000 1.175 237 W HN -0.095 nan 8.180 nan 0.000 0.465 238 I N 0.782 121.195 120.570 -0.262 0.000 2.109 238 I HA -0.510 3.660 4.170 -0.000 0.000 0.233 238 I C 2.895 178.705 176.117 -0.511 0.000 1.005 238 I CA 3.006 64.013 61.300 -0.489 0.000 1.294 238 I CB -1.762 36.153 38.000 -0.142 0.000 1.005 238 I HN 0.342 nan 8.210 nan 0.000 0.392 239 Q N 0.532 120.157 119.800 -0.292 0.000 2.142 239 Q HA -0.412 3.928 4.340 -0.000 0.000 0.213 239 Q C 1.728 177.553 176.000 -0.291 0.000 1.004 239 Q CA 2.830 58.482 55.803 -0.253 0.000 0.883 239 Q CB -1.664 26.994 28.738 -0.132 0.000 0.939 239 Q HN 0.738 nan 8.270 nan 0.000 0.413 240 D N -1.237 118.996 120.400 -0.278 0.000 2.084 240 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 240 D C 2.046 178.144 176.300 -0.337 0.000 0.990 240 D CA 2.134 55.987 54.000 -0.245 0.000 0.826 240 D CB -0.014 40.686 40.800 -0.167 0.000 0.971 240 D HN 0.516 nan 8.370 nan 0.000 0.453 241 T N -0.202 114.020 114.554 -0.554 0.000 2.720 241 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 241 T C 1.801 176.137 174.700 -0.608 0.000 1.037 241 T CA 1.034 62.759 62.100 -0.625 0.000 1.144 241 T CB -0.190 68.032 68.868 -1.077 0.000 0.864 241 T HN 0.108 nan 8.240 nan 0.000 0.444 242 I N 1.464 121.545 120.570 -0.816 0.000 2.353 242 I HA 0.048 4.218 4.170 -0.000 0.000 0.248 242 I C 2.635 178.543 176.117 -0.348 0.000 1.119 242 I CA 0.489 61.227 61.300 -0.936 0.000 1.417 242 I CB -0.848 36.505 38.000 -1.078 0.000 1.078 242 I HN 0.157 nan 8.210 nan 0.000 0.421 243 A N 0.098 122.758 122.820 -0.267 0.000 2.015 243 A HA 0.076 4.396 4.320 -0.000 0.000 0.219 243 A C 2.356 179.898 177.584 -0.070 0.000 1.163 243 A CA 1.474 53.434 52.037 -0.128 0.000 0.646 243 A CB -0.729 18.206 19.000 -0.109 0.000 0.806 243 A HN 0.361 nan 8.150 nan 0.000 0.448 244 A N -0.894 121.875 122.820 -0.085 0.000 2.218 244 A HA 0.207 4.527 4.320 -0.000 0.000 0.209 244 A C 0.830 178.434 177.584 0.033 0.000 1.168 244 A CA 0.045 52.063 52.037 -0.031 0.000 0.804 244 A CB -0.066 18.905 19.000 -0.048 0.000 0.834 244 A HN 0.553 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.759 118.700 0.099 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.187 53.050 0.228 0.000 0.885 245 N CB 0.000 38.704 38.487 0.362 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667