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 1rwt_1_H DATA FIRST_RESID 14 DATA SEQUENCE SPWYGPDRVK YLGPFSGESP SYLTGEFPGD YGWDTAGLSA DPETFAKNRE DATA SEQUENCE LEVIHCRWAM LGALGCVFPE LLARNGVKFG EAVWFKAGSQ IFSEGGLDYL DATA SEQUENCE GNPSLVHAQS ILAIWACQVI LMGAVEGYRI AGGPLGEVVD PLYPGGSFDP DATA SEQUENCE LGLADDPEAF AELKVKEIKN GRLAMFSMFG FFVQAIVTGK GPLENLADHL DATA SEQUENCE ADPVNNNAWN FATNFVPG 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.497 174.600 -0.172 0.000 1.055 14 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 14 S CB 0.000 63.271 63.200 0.118 0.000 0.593 15 P HA 0.308 nan 4.420 nan 0.000 0.255 15 P C -0.189 176.639 177.300 -0.786 0.000 1.248 15 P CA 0.276 62.954 63.100 -0.704 0.000 0.807 15 P CB -0.408 30.707 31.700 -0.974 0.000 1.150 16 W N -1.505 119.717 121.300 -0.130 0.000 2.998 16 W HA 0.299 4.959 4.660 -0.000 0.000 0.336 16 W C 0.154 176.332 176.519 -0.568 0.000 1.112 16 W CA -0.501 56.638 57.345 -0.344 0.000 1.682 16 W CB 0.221 29.489 29.460 -0.319 0.000 1.065 16 W HN -0.204 nan 8.180 nan 0.000 0.570 17 Y N 0.351 120.687 120.300 0.060 0.000 2.644 17 Y HA 0.653 5.203 4.550 -0.000 0.000 0.338 17 Y C 0.907 176.789 175.900 -0.030 0.000 1.119 17 Y CA -0.847 57.264 58.100 0.018 0.000 1.060 17 Y CB 1.208 39.676 38.460 0.014 0.000 1.294 17 Y HN -0.028 nan 8.280 nan 0.000 0.472 18 G N 1.043 109.938 108.800 0.158 0.000 2.782 18 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.228 18 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.228 18 G C -2.133 172.778 174.900 0.018 0.000 1.372 18 G CA -0.438 44.699 45.100 0.061 0.000 0.862 18 G HN 0.533 nan 8.290 nan 0.000 0.547 19 P HA 0.078 nan 4.420 nan 0.000 0.226 19 P C 0.425 177.706 177.300 -0.031 0.000 1.153 19 P CA 1.541 64.634 63.100 -0.012 0.000 0.777 19 P CB 0.173 31.866 31.700 -0.011 0.000 0.794 20 D N -0.061 120.312 120.400 -0.044 0.000 2.388 20 D HA 0.054 4.694 4.640 -0.000 0.000 0.221 20 D C 0.994 177.229 176.300 -0.109 0.000 1.133 20 D CA -0.091 53.867 54.000 -0.071 0.000 0.831 20 D CB 0.209 40.966 40.800 -0.072 0.000 0.962 20 D HN 0.412 nan 8.370 nan 0.000 0.502 21 R N 0.461 120.896 120.500 -0.108 0.000 2.738 21 R HA 0.252 4.592 4.340 -0.000 0.000 0.268 21 R C 0.651 176.837 176.300 -0.190 0.000 1.062 21 R CA -0.585 55.410 56.100 -0.174 0.000 1.158 21 R CB 0.357 30.571 30.300 -0.145 0.000 1.046 21 R HN -0.168 nan 8.270 nan 0.000 0.493 22 V N -0.966 118.780 119.914 -0.280 0.000 2.811 22 V HA 0.296 4.416 4.120 -0.000 0.000 0.302 22 V C -0.245 175.762 176.094 -0.145 0.000 1.063 22 V CA -0.623 61.552 62.300 -0.208 0.000 1.088 22 V CB 0.723 32.417 31.823 -0.216 0.000 0.982 22 V HN 0.668 nan 8.190 nan 0.000 0.485 23 K N 2.827 123.249 120.400 0.037 0.000 2.281 23 K HA 0.323 4.642 4.320 -0.000 0.000 0.242 23 K C 0.412 177.223 176.600 0.351 0.000 0.971 23 K CA -0.408 56.006 56.287 0.211 0.000 0.834 23 K CB 1.550 34.129 32.500 0.133 0.000 1.181 23 K HN 0.891 nan 8.250 nan 0.000 0.435 24 Y N -0.569 119.879 120.300 0.246 0.000 2.403 24 Y HA 0.034 4.583 4.550 -0.000 0.000 0.291 24 Y C 0.814 176.678 175.900 -0.060 0.000 1.143 24 Y CA 1.069 59.205 58.100 0.059 0.000 1.257 24 Y CB -0.127 38.276 38.460 -0.094 0.000 0.984 24 Y HN 0.321 nan 8.280 nan 0.000 0.550 25 L N 0.912 121.757 121.223 -0.631 0.000 2.910 25 L HA 0.399 4.739 4.340 -0.000 0.000 0.252 25 L C 1.506 178.293 176.870 -0.139 0.000 1.195 25 L CA 0.035 54.573 54.840 -0.503 0.000 1.003 25 L CB -0.144 41.539 42.059 -0.626 0.000 1.328 25 L HN 0.613 nan 8.230 nan 0.000 0.540 26 G N 1.681 110.429 108.800 -0.087 0.000 2.634 26 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.309 26 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.309 26 G C -1.535 173.288 174.900 -0.128 0.000 1.265 26 G CA 0.330 45.392 45.100 -0.062 0.000 0.998 26 G HN 0.255 nan 8.290 nan 0.000 0.551 27 P HA 0.052 nan 4.420 nan 0.000 0.219 27 P C 1.457 178.496 177.300 -0.435 0.000 1.146 27 P CA 1.596 64.456 63.100 -0.400 0.000 0.808 27 P CB -0.171 31.163 31.700 -0.610 0.000 0.779 28 F N -1.518 118.369 119.950 -0.105 0.000 2.797 28 F HA 0.104 4.631 4.527 -0.000 0.000 0.302 28 F C 1.935 177.651 175.800 -0.140 0.000 1.130 28 F CA 0.184 58.117 58.000 -0.112 0.000 1.387 28 F CB -0.743 38.183 39.000 -0.124 0.000 1.107 28 F HN -0.200 nan 8.300 nan 0.000 0.577 29 S N 0.356 116.038 115.700 -0.031 0.000 2.493 29 S HA -0.018 4.451 4.470 -0.000 0.000 0.243 29 S C 1.939 176.541 174.600 0.005 0.000 0.991 29 S CA 0.631 58.788 58.200 -0.071 0.000 0.957 29 S CB -1.007 62.164 63.200 -0.048 0.000 0.756 29 S HN 0.681 nan 8.310 nan 0.000 0.521 30 G N 1.687 110.494 108.800 0.013 0.000 2.582 30 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.300 30 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.300 30 G C -0.191 174.723 174.900 0.023 0.000 1.300 30 G CA 0.322 45.436 45.100 0.023 0.000 0.959 30 G HN 0.528 nan 8.290 nan 0.000 0.548 31 E N 0.043 120.260 120.200 0.027 0.000 2.259 31 E HA 0.475 4.825 4.350 -0.000 0.000 0.281 31 E C 0.477 177.093 176.600 0.027 0.000 1.037 31 E CA 0.177 56.588 56.400 0.019 0.000 0.854 31 E CB 0.623 30.330 29.700 0.012 0.000 1.051 31 E HN 0.558 nan 8.360 nan 0.000 0.409 32 S N 4.211 119.920 115.700 0.014 0.000 2.592 32 S HA 0.284 4.754 4.470 -0.000 0.000 0.271 32 S C -2.254 172.302 174.600 -0.073 0.000 1.326 32 S CA -1.338 56.862 58.200 0.001 0.000 1.024 32 S CB 0.535 63.736 63.200 0.003 0.000 0.921 32 S HN 0.411 nan 8.310 nan 0.000 0.527 33 P HA 0.190 nan 4.420 nan 0.000 0.268 33 P C 0.424 177.504 177.300 -0.367 0.000 1.204 33 P CA -0.055 62.829 63.100 -0.361 0.000 0.768 33 P CB 0.538 31.818 31.700 -0.699 0.000 0.842 34 S N 2.035 117.590 115.700 -0.241 0.000 2.380 34 S HA -0.235 4.234 4.470 -0.000 0.000 0.229 34 S C 1.546 176.109 174.600 -0.062 0.000 1.043 34 S CA 1.853 59.998 58.200 -0.092 0.000 1.038 34 S CB -1.072 62.139 63.200 0.018 0.000 0.872 34 S HN 0.706 nan 8.310 nan 0.000 0.456 35 Y N 0.370 120.654 120.300 -0.027 0.000 2.583 35 Y HA 0.442 4.992 4.550 -0.000 0.000 0.293 35 Y C 0.503 176.368 175.900 -0.058 0.000 1.157 35 Y CA -0.160 57.916 58.100 -0.040 0.000 1.315 35 Y CB -0.527 37.878 38.460 -0.091 0.000 1.021 35 Y HN 0.057 nan 8.280 nan 0.000 0.536 36 L N 2.600 123.680 121.223 -0.239 0.000 2.360 36 L HA 0.249 4.588 4.340 -0.000 0.000 0.265 36 L C 0.730 177.600 176.870 -0.000 0.000 1.066 36 L CA -0.142 54.641 54.840 -0.095 0.000 0.929 36 L CB 0.777 42.721 42.059 -0.193 0.000 1.306 36 L HN 0.322 nan 8.230 nan 0.000 0.434 37 T N -2.708 111.898 114.554 0.086 0.000 3.163 37 T HA 0.177 4.527 4.350 -0.000 0.000 0.252 37 T C 1.194 175.936 174.700 0.070 0.000 1.056 37 T CA 0.280 62.418 62.100 0.063 0.000 0.947 37 T CB 0.340 69.248 68.868 0.066 0.000 1.016 37 T HN 0.733 nan 8.240 nan 0.000 0.554 38 G N 1.419 110.280 108.800 0.101 0.000 2.182 38 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 38 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 38 G C 0.342 175.336 174.900 0.157 0.000 1.042 38 G CA 0.504 45.666 45.100 0.102 0.000 0.775 38 G HN 0.643 nan 8.290 nan 0.000 0.501 39 E N -1.112 119.141 120.200 0.088 0.000 2.057 39 E HA 0.253 4.602 4.350 -0.000 0.000 0.190 39 E C 0.569 177.093 176.600 -0.126 0.000 0.969 39 E CA -0.024 56.295 56.400 -0.136 0.000 0.812 39 E CB 0.144 29.552 29.700 -0.487 0.000 0.777 39 E HN 0.427 nan 8.360 nan 0.000 0.455 40 F N 1.473 121.583 119.950 0.267 0.000 2.377 40 F HA 0.366 4.893 4.527 -0.000 0.000 0.328 40 F C -1.989 173.900 175.800 0.148 0.000 1.094 40 F CA -2.923 55.208 58.000 0.220 0.000 1.093 40 F CB 0.318 39.394 39.000 0.128 0.000 1.214 40 F HN -0.062 nan 8.300 nan 0.000 0.518 41 P HA 0.168 nan 4.420 nan 0.000 0.265 41 P C 0.564 177.913 177.300 0.082 0.000 1.193 41 P CA 0.821 63.946 63.100 0.041 0.000 0.765 41 P CB 0.484 32.233 31.700 0.080 0.000 0.823 42 G N 1.912 110.731 108.800 0.032 0.000 2.159 42 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.256 42 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.256 42 G C 0.158 175.259 174.900 0.335 0.000 0.977 42 G CA -0.085 45.144 45.100 0.215 0.000 0.652 42 G HN 0.650 nan 8.290 nan 0.000 0.531 43 D N 0.130 120.651 120.400 0.202 0.000 2.416 43 D HA 0.288 4.928 4.640 -0.000 0.000 0.240 43 D C 0.551 176.963 176.300 0.186 0.000 1.250 43 D CA -0.332 53.803 54.000 0.224 0.000 0.967 43 D CB -0.192 40.723 40.800 0.191 0.000 1.059 43 D HN 0.329 nan 8.370 nan 0.000 0.512 44 Y N 1.042 121.433 120.300 0.152 0.000 2.493 44 Y HA 0.243 4.793 4.550 -0.000 0.000 0.275 44 Y C 1.924 177.957 175.900 0.221 0.000 1.183 44 Y CA 0.135 58.349 58.100 0.190 0.000 1.258 44 Y CB 0.410 39.012 38.460 0.237 0.000 1.108 44 Y HN 0.597 nan 8.280 nan 0.000 0.521 45 G N -0.353 108.604 108.800 0.262 0.000 2.176 45 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 45 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 45 G C -0.417 174.574 174.900 0.153 0.000 1.024 45 G CA 0.042 45.249 45.100 0.178 0.000 0.755 45 G HN 0.348 nan 8.290 nan 0.000 0.507 46 W N 1.119 122.277 121.300 -0.237 0.000 2.294 46 W HA 0.681 5.341 4.660 -0.000 0.000 0.314 46 W C -0.557 175.773 176.519 -0.315 0.000 1.044 46 W CA -1.543 55.436 57.345 -0.610 0.000 1.284 46 W CB 1.310 30.146 29.460 -1.040 0.000 1.231 46 W HN 0.089 nan 8.180 nan 0.000 0.419 47 D N 3.280 123.609 120.400 -0.118 0.000 3.888 47 D HA -0.040 4.600 4.640 -0.000 0.000 0.271 47 D C 1.249 177.525 176.300 -0.039 0.000 1.399 47 D CA 0.560 54.441 54.000 -0.199 0.000 0.775 47 D CB -0.247 40.515 40.800 -0.063 0.000 1.356 47 D HN 0.267 nan 8.370 nan 0.000 0.753 48 T N -2.318 112.266 114.554 0.050 0.000 2.897 48 T HA -0.070 4.280 4.350 -0.000 0.000 0.271 48 T C 1.682 176.420 174.700 0.063 0.000 1.084 48 T CA 1.060 63.242 62.100 0.138 0.000 1.123 48 T CB 0.070 69.109 68.868 0.284 0.000 0.865 48 T HN 0.212 nan 8.240 nan 0.000 0.496 49 A N 0.784 123.598 122.820 -0.010 0.000 2.238 49 A HA 0.608 4.928 4.320 -0.000 0.000 0.210 49 A C 1.976 179.553 177.584 -0.012 0.000 1.179 49 A CA 0.433 52.459 52.037 -0.018 0.000 0.827 49 A CB -0.876 18.087 19.000 -0.062 0.000 0.856 49 A HN 1.195 nan 8.150 nan 0.000 0.488 50 G N -0.188 108.621 108.800 0.016 0.000 2.249 50 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.273 50 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.273 50 G C 0.654 175.525 174.900 -0.049 0.000 1.036 50 G CA 0.571 45.701 45.100 0.050 0.000 0.824 50 G HN 0.488 nan 8.290 nan 0.000 0.504 51 L N -0.548 120.630 121.223 -0.075 0.000 2.465 51 L HA 0.086 4.426 4.340 -0.000 0.000 0.224 51 L C 1.980 178.778 176.870 -0.119 0.000 1.145 51 L CA 1.377 56.158 54.840 -0.098 0.000 0.834 51 L CB 0.119 42.112 42.059 -0.109 0.000 0.944 51 L HN 0.307 nan 8.230 nan 0.000 0.451 52 S N -0.880 114.719 115.700 -0.169 0.000 2.754 52 S HA 0.301 4.771 4.470 -0.000 0.000 0.247 52 S C 1.666 175.821 174.600 -0.741 0.000 1.031 52 S CA 0.221 58.268 58.200 -0.257 0.000 1.014 52 S CB 0.886 63.981 63.200 -0.176 0.000 0.918 52 S HN 0.323 nan 8.310 nan 0.000 0.519 53 A N 1.659 123.958 122.820 -0.868 0.000 1.940 53 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 53 A C 1.147 178.292 177.584 -0.731 0.000 1.176 53 A CA 1.171 52.403 52.037 -1.342 0.000 0.631 53 A CB -0.227 18.439 19.000 -0.558 0.000 0.814 53 A HN 0.460 nan 8.150 nan 0.000 0.446 54 D N -0.326 119.852 120.400 -0.371 0.000 2.325 54 D HA 0.155 4.795 4.640 -0.000 0.000 0.251 54 D C -1.459 174.793 176.300 -0.080 0.000 1.196 54 D CA -1.930 51.966 54.000 -0.173 0.000 0.866 54 D CB 1.253 41.991 40.800 -0.103 0.000 1.101 54 D HN 0.107 nan 8.370 nan 0.000 0.476 55 P HA -0.193 nan 4.420 nan 0.000 0.218 55 P C 1.001 178.358 177.300 0.094 0.000 1.146 55 P CA 0.943 64.124 63.100 0.134 0.000 0.813 55 P CB 0.628 32.407 31.700 0.132 0.000 0.778 56 E N 0.143 120.362 120.200 0.031 0.000 2.046 56 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 56 E C 1.991 178.585 176.600 -0.011 0.000 0.982 56 E CA 1.786 58.188 56.400 0.003 0.000 0.800 56 E CB -1.199 28.497 29.700 -0.006 0.000 0.756 56 E HN 0.107 nan 8.360 nan 0.000 0.449 57 T N 0.634 115.186 114.554 -0.004 0.000 2.857 57 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 57 T C 1.375 176.094 174.700 0.031 0.000 1.048 57 T CA 0.965 63.059 62.100 -0.011 0.000 1.139 57 T CB -0.459 68.391 68.868 -0.030 0.000 0.874 57 T HN 0.197 nan 8.240 nan 0.000 0.455 58 F N 2.669 122.541 119.950 -0.131 0.000 2.171 58 F HA 0.027 4.554 4.527 -0.000 0.000 0.300 58 F C 2.360 178.056 175.800 -0.174 0.000 1.090 58 F CA 0.539 58.456 58.000 -0.139 0.000 1.293 58 F CB -0.929 38.001 39.000 -0.116 0.000 1.013 58 F HN 0.153 nan 8.300 nan 0.000 0.486 59 A N 0.560 123.211 122.820 -0.282 0.000 1.898 59 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 59 A C 2.306 179.722 177.584 -0.281 0.000 1.181 59 A CA 1.403 53.189 52.037 -0.419 0.000 0.620 59 A CB -0.525 18.330 19.000 -0.242 0.000 0.819 59 A HN 0.283 nan 8.150 nan 0.000 0.442 60 K N 0.146 120.452 120.400 -0.156 0.000 2.097 60 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 60 K C 1.493 178.027 176.600 -0.109 0.000 1.050 60 K CA 1.129 57.351 56.287 -0.109 0.000 0.938 60 K CB -0.446 32.014 32.500 -0.067 0.000 0.718 60 K HN 0.426 nan 8.250 nan 0.000 0.442 61 N N 1.060 119.700 118.700 -0.099 0.000 2.244 61 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 61 N C 1.795 177.234 175.510 -0.119 0.000 1.016 61 N CA 0.736 53.739 53.050 -0.079 0.000 0.866 61 N CB -0.055 38.429 38.487 -0.005 0.000 0.980 61 N HN 0.225 nan 8.380 nan 0.000 0.430 62 R N 1.050 121.415 120.500 -0.225 0.000 2.092 62 R HA -0.040 4.300 4.340 -0.000 0.000 0.231 62 R C 1.831 178.027 176.300 -0.173 0.000 1.119 62 R CA 0.927 56.872 56.100 -0.258 0.000 0.970 62 R CB -0.097 29.890 30.300 -0.522 0.000 0.864 62 R HN 0.413 nan 8.270 nan 0.000 0.440 63 E N 0.714 120.813 120.200 -0.169 0.000 2.047 63 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 63 E C 2.112 178.679 176.600 -0.054 0.000 0.987 63 E CA 0.930 57.257 56.400 -0.122 0.000 0.799 63 E CB -0.081 29.553 29.700 -0.110 0.000 0.752 63 E HN 0.231 nan 8.360 nan 0.000 0.449 64 L N 0.934 122.133 121.223 -0.039 0.000 2.042 64 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 64 L C 2.627 179.522 176.870 0.041 0.000 1.076 64 L CA 1.329 56.185 54.840 0.027 0.000 0.749 64 L CB -0.308 41.719 42.059 -0.054 0.000 0.893 64 L HN 0.198 nan 8.230 nan 0.000 0.432 65 E N -0.094 120.080 120.200 -0.042 0.000 2.028 65 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 65 E C 2.231 178.852 176.600 0.034 0.000 0.988 65 E CA 1.551 57.934 56.400 -0.029 0.000 0.799 65 E CB 0.096 29.768 29.700 -0.046 0.000 0.755 65 E HN 0.226 nan 8.360 nan 0.000 0.447 66 V N 1.659 121.570 119.914 -0.005 0.000 2.343 66 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 66 V C 2.400 178.495 176.094 0.002 0.000 1.051 66 V CA 1.198 63.485 62.300 -0.021 0.000 1.036 66 V CB -0.399 31.361 31.823 -0.106 0.000 0.654 66 V HN 0.391 nan 8.190 nan 0.000 0.451 67 I N -0.268 120.324 120.570 0.037 0.000 2.252 67 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 67 I C 2.403 178.653 176.117 0.223 0.000 1.102 67 I CA 1.855 63.210 61.300 0.092 0.000 1.385 67 I CB -1.387 36.687 38.000 0.123 0.000 1.064 67 I HN 0.371 nan 8.210 nan 0.000 0.414 68 H N -0.414 118.727 119.070 0.119 0.000 2.421 68 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 68 H C 2.488 177.887 175.328 0.119 0.000 1.087 68 H CA 1.678 57.811 56.048 0.142 0.000 1.330 68 H CB -0.215 29.585 29.762 0.063 0.000 1.388 68 H HN 0.272 nan 8.280 nan 0.000 0.526 69 C N -0.052 119.351 119.300 0.172 0.000 2.432 69 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 69 C C 2.652 177.666 174.990 0.041 0.000 1.249 69 C CA 0.932 59.999 59.018 0.082 0.000 1.725 69 C CB -0.586 27.178 27.740 0.040 0.000 2.028 69 C HN 0.575 nan 8.230 nan 0.000 0.477 70 R N -1.187 119.310 120.500 -0.004 0.000 2.092 70 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 70 R C 2.055 178.276 176.300 -0.130 0.000 1.119 70 R CA 1.636 57.670 56.100 -0.109 0.000 0.970 70 R CB -0.279 29.893 30.300 -0.213 0.000 0.864 70 R HN 0.643 nan 8.270 nan 0.000 0.440 71 W N 0.495 121.767 121.300 -0.047 0.000 2.409 71 W HA -0.031 4.629 4.660 -0.000 0.000 0.299 71 W C 2.493 178.985 176.519 -0.045 0.000 1.203 71 W CA 0.959 58.272 57.345 -0.053 0.000 1.298 71 W CB -0.202 29.202 29.460 -0.093 0.000 1.127 71 W HN 0.142 nan 8.180 nan 0.000 0.528 72 A N -0.154 122.774 122.820 0.181 0.000 1.933 72 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 72 A C 1.900 179.487 177.584 0.006 0.000 1.175 72 A CA 1.774 53.852 52.037 0.068 0.000 0.628 72 A CB -0.743 18.286 19.000 0.048 0.000 0.814 72 A HN 0.268 nan 8.150 nan 0.000 0.444 73 M N -0.846 118.756 119.600 0.004 0.000 2.132 73 M HA -0.055 4.425 4.480 -0.000 0.000 0.263 73 M C 2.109 178.402 176.300 -0.013 0.000 1.065 73 M CA 1.255 56.543 55.300 -0.020 0.000 1.122 73 M CB -0.421 32.163 32.600 -0.027 0.000 1.365 73 M HN 0.371 nan 8.290 nan 0.000 0.411 74 L N -0.610 120.608 121.223 -0.009 0.000 2.056 74 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 74 L C 2.668 179.567 176.870 0.049 0.000 1.078 74 L CA 1.291 56.132 54.840 0.001 0.000 0.749 74 L CB -1.122 40.920 42.059 -0.028 0.000 0.901 74 L HN 0.396 nan 8.230 nan 0.000 0.433 75 G N -0.571 108.275 108.800 0.078 0.000 2.408 75 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 75 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 75 G C 1.761 176.670 174.900 0.015 0.000 1.150 75 G CA 0.788 45.927 45.100 0.065 0.000 0.776 75 G HN 0.456 nan 8.290 nan 0.000 0.542 76 A N 0.693 123.498 122.820 -0.025 0.000 1.845 76 A HA 0.023 4.343 4.320 -0.000 0.000 0.215 76 A C 2.368 180.014 177.584 0.103 0.000 1.195 76 A CA 1.770 53.797 52.037 -0.017 0.000 0.616 76 A CB -0.675 18.262 19.000 -0.106 0.000 0.832 76 A HN 0.477 nan 8.150 nan 0.000 0.443 77 L N 0.246 121.509 121.223 0.066 0.000 2.042 77 L HA -0.059 4.281 4.340 -0.000 0.000 0.210 77 L C 2.381 179.325 176.870 0.122 0.000 1.076 77 L CA 2.468 57.363 54.840 0.092 0.000 0.749 77 L CB -1.148 40.928 42.059 0.028 0.000 0.893 77 L HN 0.324 nan 8.230 nan 0.000 0.432 78 G N -1.332 107.522 108.800 0.090 0.000 2.421 78 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 78 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 78 G C 1.592 176.574 174.900 0.136 0.000 1.171 78 G CA 1.014 46.180 45.100 0.110 0.000 0.775 78 G HN 0.540 nan 8.290 nan 0.000 0.543 79 C N -0.241 119.127 119.300 0.115 0.000 2.425 79 C HA 0.046 4.506 4.460 -0.000 0.000 0.277 79 C C 3.082 178.120 174.990 0.080 0.000 1.280 79 C CA 0.690 59.764 59.018 0.094 0.000 1.744 79 C CB -0.768 26.881 27.740 -0.151 0.000 1.989 79 C HN 0.280 nan 8.230 nan 0.000 0.491 80 V N -0.275 119.707 119.914 0.112 0.000 2.407 80 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 80 V C 2.049 178.196 176.094 0.087 0.000 1.041 80 V CA 1.667 64.016 62.300 0.082 0.000 1.040 80 V CB -0.813 31.104 31.823 0.156 0.000 0.671 80 V HN 0.435 nan 8.190 nan 0.000 0.455 81 F N 1.645 121.591 119.950 -0.006 0.000 2.043 81 F HA -0.163 4.363 4.527 -0.000 0.000 0.297 81 F C 0.026 175.772 175.800 -0.091 0.000 1.118 81 F CA 2.510 60.500 58.000 -0.016 0.000 1.202 81 F CB -1.597 37.411 39.000 0.013 0.000 0.965 81 F HN 0.244 nan 8.300 nan 0.000 0.482 82 P HA -0.202 nan 4.420 nan 0.000 0.216 82 P C 1.427 178.382 177.300 -0.576 0.000 1.153 82 P CA 2.025 64.764 63.100 -0.602 0.000 0.848 82 P CB -0.153 31.115 31.700 -0.721 0.000 0.787 83 E N -0.629 119.379 120.200 -0.321 0.000 2.110 83 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 83 E C 1.838 178.347 176.600 -0.152 0.000 0.988 83 E CA 0.710 56.980 56.400 -0.217 0.000 0.804 83 E CB -0.517 29.099 29.700 -0.141 0.000 0.745 83 E HN 0.000 nan 8.360 nan 0.000 0.458 84 L N 0.843 121.968 121.223 -0.163 0.000 1.994 84 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 84 L C 2.164 178.947 176.870 -0.144 0.000 1.071 84 L CA 1.598 56.352 54.840 -0.143 0.000 0.745 84 L CB -0.469 41.488 42.059 -0.170 0.000 0.892 84 L HN 0.233 nan 8.230 nan 0.000 0.431 85 L N -0.662 120.436 121.223 -0.208 0.000 2.083 85 L HA -0.203 4.136 4.340 -0.000 0.000 0.209 85 L C 2.662 179.591 176.870 0.098 0.000 1.083 85 L CA 1.156 55.956 54.840 -0.067 0.000 0.752 85 L CB -0.976 41.093 42.059 0.017 0.000 0.899 85 L HN 0.410 nan 8.230 nan 0.000 0.433 86 A N 0.146 123.066 122.820 0.167 0.000 1.877 86 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 86 A C 2.260 179.877 177.584 0.055 0.000 1.186 86 A CA 1.332 53.479 52.037 0.184 0.000 0.620 86 A CB -0.506 18.575 19.000 0.134 0.000 0.822 86 A HN 0.315 nan 8.150 nan 0.000 0.443 87 R N -0.460 120.043 120.500 0.006 0.000 2.369 87 R HA -0.029 4.311 4.340 -0.000 0.000 0.200 87 R C -0.225 176.074 176.300 -0.003 0.000 1.046 87 R CA 0.924 57.021 56.100 -0.004 0.000 1.057 87 R CB -0.277 30.013 30.300 -0.017 0.000 0.888 87 R HN 0.569 nan 8.270 nan 0.000 0.474 88 N N -1.464 117.236 118.700 -0.001 0.000 2.451 88 N HA 0.168 4.908 4.740 -0.000 0.000 0.271 88 N C 0.205 175.712 175.510 -0.006 0.000 1.410 88 N CA 0.401 53.447 53.050 -0.007 0.000 0.884 88 N CB 1.974 40.449 38.487 -0.019 0.000 1.332 88 N HN 0.169 nan 8.380 nan 0.000 0.498 89 G N -0.699 108.101 108.800 0.000 0.000 2.475 89 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.209 89 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.209 89 G C 0.024 174.906 174.900 -0.029 0.000 1.127 89 G CA -0.116 44.977 45.100 -0.012 0.000 0.681 89 G HN 0.162 nan 8.290 nan 0.000 0.517 90 V N 2.454 122.344 119.914 -0.040 0.000 2.584 90 V HA 0.227 4.347 4.120 -0.000 0.000 0.303 90 V C 0.696 176.697 176.094 -0.155 0.000 1.035 90 V CA 0.946 63.157 62.300 -0.149 0.000 1.172 90 V CB 0.808 32.519 31.823 -0.188 0.000 0.896 90 V HN 0.426 nan 8.190 nan 0.000 0.486 91 K N 5.445 125.692 120.400 -0.255 0.000 2.281 91 K HA 0.518 4.838 4.320 -0.000 0.000 0.272 91 K C -0.901 175.541 176.600 -0.263 0.000 1.048 91 K CA -0.115 56.083 56.287 -0.149 0.000 0.898 91 K CB 0.923 33.371 32.500 -0.086 0.000 1.128 91 K HN 0.446 nan 8.250 nan 0.000 0.460 92 F N -0.569 119.350 119.950 -0.050 0.000 2.450 92 F HA 0.280 4.806 4.527 -0.000 0.000 0.328 92 F C 1.776 177.551 175.800 -0.043 0.000 1.068 92 F CA -0.484 57.483 58.000 -0.054 0.000 1.007 92 F CB 1.081 40.037 39.000 -0.074 0.000 1.251 92 F HN 0.614 nan 8.300 nan 0.000 0.492 93 G N -0.381 108.517 108.800 0.164 0.000 2.402 93 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.216 93 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.216 93 G C -0.007 174.927 174.900 0.058 0.000 1.162 93 G CA 0.704 45.852 45.100 0.081 0.000 0.777 93 G HN 0.454 nan 8.290 nan 0.000 0.539 94 E N -1.165 119.067 120.200 0.054 0.000 2.349 94 E HA 0.435 4.785 4.350 -0.000 0.000 0.290 94 E C 0.248 176.791 176.600 -0.096 0.000 0.901 94 E CA -0.163 56.216 56.400 -0.035 0.000 0.800 94 E CB 1.489 31.146 29.700 -0.070 0.000 1.303 94 E HN 0.088 nan 8.360 nan 0.000 0.397 95 A N 2.566 125.294 122.820 -0.154 0.000 2.095 95 A HA 0.128 4.448 4.320 -0.000 0.000 0.212 95 A C 0.936 178.330 177.584 -0.316 0.000 1.162 95 A CA 0.279 52.112 52.037 -0.340 0.000 0.753 95 A CB 0.411 19.209 19.000 -0.337 0.000 0.840 95 A HN 0.314 nan 8.150 nan 0.000 0.468 96 V N 2.333 122.050 119.914 -0.328 0.000 2.529 96 V HA -0.106 4.014 4.120 -0.000 0.000 0.292 96 V C 1.592 177.404 176.094 -0.471 0.000 1.028 96 V CA 0.054 62.081 62.300 -0.454 0.000 1.074 96 V CB 0.239 31.628 31.823 -0.724 0.000 0.958 96 V HN 0.789 nan 8.190 nan 0.000 0.481 97 W N 6.403 127.518 121.300 -0.309 0.000 2.321 97 W HA -0.253 4.407 4.660 -0.000 0.000 0.306 97 W C 1.515 178.006 176.519 -0.047 0.000 1.217 97 W CA 1.786 59.050 57.345 -0.134 0.000 1.257 97 W CB -0.899 28.546 29.460 -0.024 0.000 1.145 97 W HN 0.712 nan 8.180 nan 0.000 0.509 98 F N 0.786 119.934 119.950 -1.338 0.000 2.769 98 F HA 0.388 4.915 4.527 -0.000 0.000 0.304 98 F C 1.631 177.141 175.800 -0.483 0.000 1.158 98 F CA 0.158 57.462 58.000 -1.160 0.000 1.398 98 F CB -0.705 37.325 39.000 -1.617 0.000 1.094 98 F HN -0.211 nan 8.300 nan 0.000 0.553 99 K N -0.024 120.063 120.400 -0.521 0.000 2.450 99 K HA 0.387 4.707 4.320 -0.000 0.000 0.206 99 K C 2.116 178.628 176.600 -0.146 0.000 1.148 99 K CA 0.513 56.627 56.287 -0.288 0.000 1.014 99 K CB 0.387 32.656 32.500 -0.385 0.000 0.966 99 K HN 0.215 nan 8.250 nan 0.000 0.566 100 A N 1.594 124.335 122.820 -0.132 0.000 1.892 100 A HA -0.164 4.155 4.320 -0.000 0.000 0.218 100 A C 2.232 179.810 177.584 -0.011 0.000 1.188 100 A CA 2.260 54.266 52.037 -0.051 0.000 0.631 100 A CB -1.319 17.677 19.000 -0.007 0.000 0.822 100 A HN 0.389 nan 8.150 nan 0.000 0.447 101 G N 0.141 108.950 108.800 0.015 0.000 2.491 101 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 101 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 101 G C 1.912 176.794 174.900 -0.029 0.000 1.180 101 G CA 2.134 47.241 45.100 0.012 0.000 0.774 101 G HN 1.101 nan 8.290 nan 0.000 0.562 102 S N 0.313 116.047 115.700 0.056 0.000 2.488 102 S HA -0.178 4.292 4.470 -0.000 0.000 0.246 102 S C 2.062 176.704 174.600 0.069 0.000 0.992 102 S CA 1.647 59.953 58.200 0.175 0.000 0.963 102 S CB -0.411 62.904 63.200 0.192 0.000 0.754 102 S HN 0.640 nan 8.310 nan 0.000 0.519 103 Q N 0.075 119.863 119.800 -0.020 0.000 2.226 103 Q HA 0.012 4.351 4.340 -0.000 0.000 0.204 103 Q C 1.946 177.886 176.000 -0.100 0.000 0.975 103 Q CA 1.199 56.987 55.803 -0.025 0.000 0.866 103 Q CB -0.465 28.267 28.738 -0.010 0.000 0.915 103 Q HN 0.600 nan 8.270 nan 0.000 0.440 104 I N -0.001 120.410 120.570 -0.264 0.000 2.700 104 I HA -0.197 3.973 4.170 -0.000 0.000 0.261 104 I C 0.700 176.576 176.117 -0.402 0.000 1.219 104 I CA 1.137 62.210 61.300 -0.379 0.000 1.463 104 I CB 0.010 37.692 38.000 -0.530 0.000 1.092 104 I HN 0.047 nan 8.210 nan 0.000 0.452 105 F N -0.630 119.316 119.950 -0.007 0.000 2.727 105 F HA 0.296 4.823 4.527 -0.000 0.000 0.302 105 F C 1.561 177.354 175.800 -0.012 0.000 1.097 105 F CA -0.303 57.690 58.000 -0.011 0.000 1.330 105 F CB -1.016 37.977 39.000 -0.012 0.000 1.084 105 F HN -0.217 nan 8.300 nan 0.000 0.578 106 S N 0.506 116.268 115.700 0.104 0.000 2.589 106 S HA -0.040 4.430 4.470 -0.000 0.000 0.265 106 S C 1.629 176.256 174.600 0.046 0.000 1.342 106 S CA -0.416 57.825 58.200 0.068 0.000 1.005 106 S CB 0.987 64.208 63.200 0.036 0.000 0.909 106 S HN 0.366 nan 8.310 nan 0.000 0.555 107 E N 1.483 121.708 120.200 0.042 0.000 2.049 107 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 107 E C 1.772 178.387 176.600 0.025 0.000 1.007 107 E CA 1.337 57.758 56.400 0.035 0.000 0.809 107 E CB -0.396 29.324 29.700 0.034 0.000 0.749 107 E HN 0.819 nan 8.360 nan 0.000 0.450 108 G N -0.564 108.251 108.800 0.026 0.000 3.042 108 G HA2 0.332 4.292 3.960 -0.000 0.000 0.212 108 G HA3 0.332 4.292 3.960 -0.000 0.000 0.212 108 G C 0.625 175.478 174.900 -0.079 0.000 1.166 108 G CA 0.471 45.587 45.100 0.028 0.000 0.767 108 G HN 0.638 nan 8.290 nan 0.000 0.546 109 G N -0.424 108.328 108.800 -0.079 0.000 2.527 109 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.227 109 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.227 109 G C -0.482 174.366 174.900 -0.085 0.000 1.291 109 G CA -0.181 44.835 45.100 -0.139 0.000 0.904 109 G HN 0.848 nan 8.290 nan 0.000 0.577 110 L N 1.202 122.373 121.223 -0.087 0.000 2.295 110 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 110 L C -0.958 175.951 176.870 0.065 0.000 1.018 110 L CA -0.815 54.024 54.840 -0.002 0.000 0.841 110 L CB 0.897 42.956 42.059 0.000 0.000 1.218 110 L HN 0.527 nan 8.230 nan 0.000 0.424 111 D N 4.311 124.775 120.400 0.107 0.000 2.280 111 D HA 0.100 4.740 4.640 -0.000 0.000 0.236 111 D C -0.683 175.720 176.300 0.172 0.000 1.082 111 D CA -0.086 54.013 54.000 0.164 0.000 0.834 111 D CB 1.393 42.283 40.800 0.151 0.000 1.100 111 D HN 0.355 nan 8.370 nan 0.000 0.486 112 Y N 2.743 123.099 120.300 0.094 0.000 2.632 112 Y HA -0.026 4.524 4.550 -0.000 0.000 0.329 112 Y C 1.450 177.391 175.900 0.067 0.000 1.174 112 Y CA 0.411 58.578 58.100 0.111 0.000 1.469 112 Y CB 0.206 38.725 38.460 0.098 0.000 1.242 112 Y HN 0.453 nan 8.280 nan 0.000 0.540 113 L N 5.319 126.394 121.223 -0.246 0.000 4.001 113 L HA -0.362 3.978 4.340 -0.000 0.000 0.413 113 L C 1.268 177.899 176.870 -0.397 0.000 1.185 113 L CA 0.819 55.433 54.840 -0.377 0.000 0.963 113 L CB -1.827 40.148 42.059 -0.140 0.000 1.976 113 L HN 1.147 nan 8.230 nan 0.000 0.939 114 G N -0.790 107.873 108.800 -0.229 0.000 2.175 114 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.265 114 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.265 114 G C 0.246 175.109 174.900 -0.062 0.000 0.979 114 G CA 0.604 45.615 45.100 -0.148 0.000 0.663 114 G HN 0.508 nan 8.290 nan 0.000 0.533 115 N N 0.798 119.488 118.700 -0.018 0.000 2.408 115 N HA 0.388 5.127 4.740 -0.000 0.000 0.257 115 N C -1.124 174.422 175.510 0.061 0.000 1.064 115 N CA -1.941 51.119 53.050 0.018 0.000 0.952 115 N CB 1.588 40.096 38.487 0.035 0.000 1.093 115 N HN -0.027 nan 8.380 nan 0.000 0.490 116 P HA -0.011 nan 4.420 nan 0.000 0.223 116 P C 0.434 177.699 177.300 -0.058 0.000 1.144 116 P CA 1.005 64.119 63.100 0.022 0.000 0.783 116 P CB 0.408 32.086 31.700 -0.037 0.000 0.771 117 S N -1.338 114.351 115.700 -0.020 0.000 2.575 117 S HA 0.162 4.632 4.470 -0.000 0.000 0.215 117 S C 0.586 175.201 174.600 0.025 0.000 0.966 117 S CA 0.143 58.328 58.200 -0.025 0.000 0.911 117 S CB -0.253 62.935 63.200 -0.020 0.000 0.780 117 S HN 0.100 nan 8.310 nan 0.000 0.514 118 L N 1.380 122.651 121.223 0.079 0.000 2.298 118 L HA 0.408 4.748 4.340 -0.000 0.000 0.284 118 L C 0.866 177.825 176.870 0.148 0.000 1.013 118 L CA -0.598 54.304 54.840 0.104 0.000 0.824 118 L CB 1.373 43.532 42.059 0.166 0.000 1.221 118 L HN -0.100 nan 8.230 nan 0.000 0.418 119 V N 1.495 121.467 119.914 0.097 0.000 0.558 119 V HA -0.469 3.651 4.120 -0.000 0.000 0.092 119 V C 1.025 177.225 176.094 0.178 0.000 2.022 119 V CA 2.292 64.657 62.300 0.108 0.000 3.478 119 V CB -1.510 30.383 31.823 0.117 0.000 0.770 119 V HN 1.154 nan 8.190 nan 0.000 0.801 120 H N 0.051 119.160 119.070 0.064 0.000 2.692 120 H HA -0.037 4.518 4.556 -0.000 0.000 0.316 120 H C 0.313 175.663 175.328 0.037 0.000 1.176 120 H CA 1.197 57.274 56.048 0.047 0.000 1.142 120 H CB -1.148 28.634 29.762 0.035 0.000 1.475 120 H HN 1.717 nan 8.280 nan 0.000 0.423 121 A N 0.797 123.600 122.820 -0.029 0.000 2.511 121 A HA 0.249 4.569 4.320 -0.000 0.000 0.242 121 A C 1.149 178.645 177.584 -0.147 0.000 1.069 121 A CA 0.493 52.495 52.037 -0.059 0.000 0.763 121 A CB 0.421 19.412 19.000 -0.014 0.000 1.001 121 A HN 0.644 nan 8.150 nan 0.000 0.498 122 Q N 0.588 120.321 119.800 -0.111 0.000 2.342 122 Q HA 0.134 4.474 4.340 -0.000 0.000 0.261 122 Q C 0.348 176.310 176.000 -0.063 0.000 0.841 122 Q CA 0.607 56.343 55.803 -0.111 0.000 0.969 122 Q CB 0.468 29.149 28.738 -0.096 0.000 1.136 122 Q HN 0.692 nan 8.270 nan 0.000 0.528 123 S N 0.981 116.661 115.700 -0.035 0.000 2.498 123 S HA 0.292 4.762 4.470 -0.000 0.000 0.324 123 S C 0.710 175.308 174.600 -0.003 0.000 1.071 123 S CA -0.440 57.756 58.200 -0.007 0.000 1.113 123 S CB 0.673 63.887 63.200 0.024 0.000 0.976 123 S HN 0.149 nan 8.310 nan 0.000 0.462 124 I N 6.268 126.821 120.570 -0.028 0.000 2.394 124 I HA -0.015 4.155 4.170 -0.000 0.000 0.251 124 I C 1.659 177.837 176.117 0.100 0.000 1.136 124 I CA 1.379 62.668 61.300 -0.018 0.000 1.425 124 I CB -0.294 37.649 38.000 -0.096 0.000 1.079 124 I HN 0.813 nan 8.210 nan 0.000 0.425 125 L N 0.162 121.450 121.223 0.107 0.000 2.046 125 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 125 L C 2.668 179.708 176.870 0.283 0.000 1.077 125 L CA 1.432 56.397 54.840 0.207 0.000 0.747 125 L CB -0.976 41.164 42.059 0.135 0.000 0.896 125 L HN 0.321 nan 8.230 nan 0.000 0.432 126 A N 0.286 123.197 122.820 0.153 0.000 1.873 126 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 126 A C 2.201 179.839 177.584 0.091 0.000 1.186 126 A CA 1.417 53.517 52.037 0.106 0.000 0.616 126 A CB -0.635 18.402 19.000 0.061 0.000 0.823 126 A HN 0.324 nan 8.150 nan 0.000 0.442 127 I N -2.199 118.428 120.570 0.095 0.000 2.118 127 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 127 I C 2.452 178.631 176.117 0.103 0.000 1.070 127 I CA 1.977 63.325 61.300 0.079 0.000 1.327 127 I CB -0.453 37.590 38.000 0.070 0.000 1.034 127 I HN 0.743 nan 8.210 nan 0.000 0.405 128 W N 1.979 123.276 121.300 -0.006 0.000 2.318 128 W HA -0.310 4.350 4.660 -0.000 0.000 0.313 128 W C 2.581 179.100 176.519 -0.001 0.000 1.221 128 W CA 2.164 59.508 57.345 -0.002 0.000 1.266 128 W CB -0.452 29.007 29.460 -0.001 0.000 1.150 128 W HN 0.131 nan 8.180 nan 0.000 0.496 129 A N -0.272 122.399 122.820 -0.248 0.000 1.908 129 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 129 A C 2.013 179.382 177.584 -0.358 0.000 1.181 129 A CA 2.040 53.771 52.037 -0.511 0.000 0.627 129 A CB -1.511 17.404 19.000 -0.142 0.000 0.818 129 A HN 0.462 nan 8.150 nan 0.000 0.445 130 C N -1.363 117.827 119.300 -0.183 0.000 2.440 130 C HA -0.070 4.389 4.460 -0.000 0.000 0.278 130 C C 2.808 177.710 174.990 -0.146 0.000 1.295 130 C CA 1.123 60.064 59.018 -0.128 0.000 1.738 130 C CB -1.214 26.492 27.740 -0.056 0.000 1.987 130 C HN 0.762 nan 8.230 nan 0.000 0.492 131 Q N 0.607 120.312 119.800 -0.158 0.000 2.050 131 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 131 Q C 2.216 178.102 176.000 -0.190 0.000 0.980 131 Q CA 1.847 57.575 55.803 -0.126 0.000 0.840 131 Q CB -0.038 28.655 28.738 -0.076 0.000 0.898 131 Q HN 0.535 nan 8.270 nan 0.000 0.424 132 V N 1.195 120.894 119.914 -0.358 0.000 2.287 132 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 132 V C 2.343 178.295 176.094 -0.238 0.000 1.053 132 V CA 1.403 63.493 62.300 -0.350 0.000 1.027 132 V CB -0.538 30.926 31.823 -0.600 0.000 0.646 132 V HN 0.411 nan 8.190 nan 0.000 0.447 133 I N -0.317 120.113 120.570 -0.234 0.000 2.133 133 I HA -0.199 3.971 4.170 -0.000 0.000 0.238 133 I C 2.413 178.453 176.117 -0.127 0.000 1.074 133 I CA 1.789 62.992 61.300 -0.162 0.000 1.342 133 I CB -1.279 36.640 38.000 -0.136 0.000 1.053 133 I HN 0.255 nan 8.210 nan 0.000 0.404 134 L N -0.366 120.795 121.223 -0.103 0.000 2.012 134 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 134 L C 2.700 179.529 176.870 -0.068 0.000 1.073 134 L CA 1.228 56.028 54.840 -0.067 0.000 0.748 134 L CB -0.578 41.462 42.059 -0.033 0.000 0.891 134 L HN 0.219 nan 8.230 nan 0.000 0.431 135 M N -0.286 119.280 119.600 -0.058 0.000 2.175 135 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 135 M C 2.384 178.640 176.300 -0.075 0.000 1.063 135 M CA 1.655 56.939 55.300 -0.027 0.000 1.119 135 M CB -1.735 30.866 32.600 0.001 0.000 1.377 135 M HN 0.297 nan 8.290 nan 0.000 0.415 136 G N -0.221 108.512 108.800 -0.112 0.000 2.422 136 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.218 136 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.218 136 G C 1.659 176.435 174.900 -0.206 0.000 1.140 136 G CA 1.112 46.134 45.100 -0.130 0.000 0.775 136 G HN 0.525 nan 8.290 nan 0.000 0.545 137 A N 0.695 123.354 122.820 -0.267 0.000 1.840 137 A HA 0.076 4.396 4.320 -0.000 0.000 0.214 137 A C 2.719 179.798 177.584 -0.842 0.000 1.198 137 A CA 2.519 54.240 52.037 -0.527 0.000 0.608 137 A CB -0.989 17.773 19.000 -0.397 0.000 0.839 137 A HN 0.875 nan 8.150 nan 0.000 0.443 138 V N -2.289 117.370 119.914 -0.425 0.000 2.515 138 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 138 V C 1.979 178.025 176.094 -0.079 0.000 1.058 138 V CA 2.303 64.505 62.300 -0.162 0.000 1.064 138 V CB -0.865 30.994 31.823 0.060 0.000 0.675 138 V HN 0.438 nan 8.190 nan 0.000 0.461 139 E N 1.568 121.715 120.200 -0.088 0.000 2.077 139 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 139 E C 2.351 178.920 176.600 -0.052 0.000 0.989 139 E CA 1.653 58.035 56.400 -0.030 0.000 0.800 139 E CB -0.926 28.764 29.700 -0.017 0.000 0.746 139 E HN 0.699 nan 8.360 nan 0.000 0.452 140 G N 0.331 109.049 108.800 -0.137 0.000 2.476 140 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 140 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 140 G C 1.553 176.470 174.900 0.028 0.000 1.164 140 G CA 0.965 46.006 45.100 -0.098 0.000 0.768 140 G HN 0.333 nan 8.290 nan 0.000 0.560 141 Y N 0.251 120.560 120.300 0.015 0.000 2.165 141 Y HA -0.173 4.377 4.550 -0.000 0.000 0.286 141 Y C 3.051 178.958 175.900 0.011 0.000 1.155 141 Y CA 1.127 59.241 58.100 0.023 0.000 1.164 141 Y CB -0.138 38.350 38.460 0.046 0.000 0.978 141 Y HN 0.111 nan 8.280 nan 0.000 0.513 142 R N 0.435 121.026 120.500 0.151 0.000 2.159 142 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 142 R C 1.601 177.914 176.300 0.022 0.000 1.131 142 R CA 1.254 57.377 56.100 0.039 0.000 0.982 142 R CB -0.072 30.220 30.300 -0.015 0.000 0.868 142 R HN 0.299 nan 8.270 nan 0.000 0.453 143 I N -0.494 120.099 120.570 0.039 0.000 2.556 143 I HA 0.044 4.214 4.170 -0.000 0.000 0.251 143 I C 2.026 178.166 176.117 0.037 0.000 1.105 143 I CA 1.119 62.433 61.300 0.023 0.000 1.436 143 I CB -0.940 37.068 38.000 0.014 0.000 1.139 143 I HN 0.190 nan 8.210 nan 0.000 0.438 144 A N -0.060 122.799 122.820 0.064 0.000 2.303 144 A HA 0.537 4.856 4.320 -0.000 0.000 0.217 144 A C 1.172 178.800 177.584 0.074 0.000 1.205 144 A CA 0.573 52.649 52.037 0.065 0.000 0.875 144 A CB -0.218 18.824 19.000 0.070 0.000 0.910 144 A HN 0.533 nan 8.150 nan 0.000 0.501 145 G N -2.709 106.150 108.800 0.097 0.000 2.663 145 G HA2 0.471 4.431 3.960 -0.000 0.000 0.686 145 G HA3 0.471 4.431 3.960 -0.000 0.000 0.686 145 G C 0.130 175.062 174.900 0.053 0.000 1.288 145 G CA -0.363 44.779 45.100 0.069 0.000 0.836 145 G HN 1.899 nan 8.290 nan 0.000 0.584 146 G N -1.106 107.648 108.800 -0.077 0.000 2.450 146 G HA2 0.763 4.723 3.960 -0.000 0.000 0.273 146 G HA3 0.763 4.723 3.960 -0.000 0.000 0.273 146 G C -1.843 172.847 174.900 -0.350 0.000 1.221 146 G CA 0.780 45.675 45.100 -0.341 0.000 0.900 146 G HN 0.790 nan 8.290 nan 0.000 0.483 147 P HA -0.021 nan 4.420 nan 0.000 0.216 147 P C 1.701 178.886 177.300 -0.192 0.000 1.157 147 P CA 1.113 64.023 63.100 -0.316 0.000 0.880 147 P CB 0.065 31.555 31.700 -0.350 0.000 0.791 148 L N -2.488 118.636 121.223 -0.165 0.000 2.612 148 L HA 0.311 4.651 4.340 -0.000 0.000 0.230 148 L C 0.998 177.851 176.870 -0.029 0.000 1.140 148 L CA -0.015 54.758 54.840 -0.111 0.000 0.896 148 L CB -0.653 41.319 42.059 -0.145 0.000 1.065 148 L HN 0.113 nan 8.230 nan 0.000 0.447 149 G N -0.471 108.321 108.800 -0.012 0.000 2.350 149 G HA2 0.107 4.067 3.960 -0.000 0.000 0.304 149 G HA3 0.107 4.067 3.960 -0.000 0.000 0.304 149 G C -1.801 173.117 174.900 0.030 0.000 1.421 149 G CA -0.814 44.305 45.100 0.031 0.000 0.934 149 G HN -0.127 nan 8.290 nan 0.000 0.632 150 E N -0.838 119.381 120.200 0.031 0.000 2.248 150 E HA 0.616 4.966 4.350 -0.000 0.000 0.272 150 E C 0.171 176.796 176.600 0.042 0.000 1.008 150 E CA -0.488 55.928 56.400 0.027 0.000 0.856 150 E CB 1.784 31.494 29.700 0.017 0.000 1.120 150 E HN 0.532 nan 8.360 nan 0.000 0.397 151 V N 5.062 124.998 119.914 0.037 0.000 2.415 151 V HA 0.087 4.207 4.120 -0.000 0.000 0.267 151 V C 0.648 176.762 176.094 0.034 0.000 1.042 151 V CA 0.037 62.357 62.300 0.034 0.000 1.000 151 V CB 0.623 32.462 31.823 0.027 0.000 1.015 151 V HN 0.626 nan 8.190 nan 0.000 0.478 152 V N 2.915 122.855 119.914 0.042 0.000 3.405 152 V HA 0.231 4.350 4.120 -0.000 0.000 0.211 152 V C 0.647 176.776 176.094 0.059 0.000 1.151 152 V CA 0.197 62.526 62.300 0.049 0.000 1.323 152 V CB 0.162 32.018 31.823 0.056 0.000 1.357 152 V HN 0.822 nan 8.190 nan 0.000 0.506 153 D N 0.727 121.179 120.400 0.086 0.000 2.313 153 D HA 0.207 4.847 4.640 -0.000 0.000 0.239 153 D C -1.845 174.488 176.300 0.054 0.000 1.142 153 D CA -1.793 52.275 54.000 0.113 0.000 0.847 153 D CB 1.986 42.919 40.800 0.222 0.000 1.082 153 D HN 0.008 nan 8.370 nan 0.000 0.480 154 P HA -0.142 nan 4.420 nan 0.000 0.216 154 P C 1.376 178.595 177.300 -0.136 0.000 1.157 154 P CA 1.190 64.258 63.100 -0.053 0.000 0.880 154 P CB 0.320 31.987 31.700 -0.054 0.000 0.791 155 L N -4.282 116.810 121.223 -0.218 0.000 2.354 155 L HA 0.029 4.369 4.340 -0.000 0.000 0.212 155 L C 0.459 176.937 176.870 -0.654 0.000 1.091 155 L CA 0.458 54.990 54.840 -0.513 0.000 0.828 155 L CB -0.229 41.352 42.059 -0.796 0.000 0.973 155 L HN -0.053 nan 8.230 nan 0.000 0.461 156 Y N -0.785 119.541 120.300 0.044 0.000 2.747 156 Y HA 0.299 4.849 4.550 -0.000 0.000 0.362 156 Y C -1.630 174.321 175.900 0.085 0.000 1.026 156 Y CA -2.240 55.930 58.100 0.115 0.000 1.135 156 Y CB -0.160 38.474 38.460 0.290 0.000 1.175 156 Y HN -0.068 nan 8.280 nan 0.000 0.643 157 P HA -0.092 nan 4.420 nan 0.000 0.213 157 P C 1.164 178.559 177.300 0.160 0.000 1.170 157 P CA 2.089 65.249 63.100 0.101 0.000 0.902 157 P CB 0.238 31.944 31.700 0.009 0.000 0.789 158 G N -2.218 106.699 108.800 0.195 0.000 2.593 158 G HA2 0.130 4.090 3.960 -0.000 0.000 0.237 158 G HA3 0.130 4.090 3.960 -0.000 0.000 0.237 158 G C 0.686 175.673 174.900 0.144 0.000 1.312 158 G CA -0.166 45.010 45.100 0.127 0.000 0.896 158 G HN 0.671 nan 8.290 nan 0.000 0.574 159 G N -1.454 107.373 108.800 0.045 0.000 2.602 159 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.310 159 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.310 159 G C 1.749 176.626 174.900 -0.038 0.000 1.183 159 G CA 2.193 47.298 45.100 0.009 0.000 0.979 159 G HN 2.192 nan 8.290 nan 0.000 0.545 160 S N 0.492 116.124 115.700 -0.112 0.000 2.442 160 S HA 0.037 4.506 4.470 -0.000 0.000 0.236 160 S C 1.727 176.060 174.600 -0.445 0.000 1.007 160 S CA 2.028 60.037 58.200 -0.318 0.000 0.965 160 S CB -0.257 62.648 63.200 -0.492 0.000 0.773 160 S HN 0.426 nan 8.310 nan 0.000 0.504 161 F N 0.784 120.724 119.950 -0.017 0.000 2.732 161 F HA 0.263 4.789 4.527 -0.000 0.000 0.303 161 F C 0.795 176.592 175.800 -0.005 0.000 1.110 161 F CA -0.145 57.848 58.000 -0.010 0.000 1.355 161 F CB 0.395 39.394 39.000 -0.002 0.000 1.081 161 F HN 0.014 nan 8.300 nan 0.000 0.565 162 D N -0.817 119.631 120.400 0.079 0.000 2.997 162 D HA 0.213 4.853 4.640 -0.000 0.000 0.362 162 D C -1.894 174.402 176.300 -0.006 0.000 1.298 162 D CA -1.803 52.223 54.000 0.044 0.000 0.756 162 D CB 0.353 41.169 40.800 0.026 0.000 1.216 162 D HN -0.102 nan 8.370 nan 0.000 0.496 163 P HA -0.145 nan 4.420 nan 0.000 0.215 163 P C 1.458 178.741 177.300 -0.027 0.000 1.163 163 P CA 1.051 64.127 63.100 -0.040 0.000 0.894 163 P CB 0.202 31.874 31.700 -0.047 0.000 0.791 164 L N -2.545 118.670 121.223 -0.015 0.000 2.622 164 L HA 0.110 4.449 4.340 -0.000 0.000 0.233 164 L C 1.439 178.301 176.870 -0.013 0.000 1.156 164 L CA 0.668 55.501 54.840 -0.011 0.000 0.866 164 L CB -1.414 40.644 42.059 -0.001 0.000 0.980 164 L HN 0.157 nan 8.230 nan 0.000 0.448 165 G N 0.718 109.506 108.800 -0.021 0.000 2.283 165 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.280 165 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.280 165 G C 0.856 175.738 174.900 -0.030 0.000 1.029 165 G CA 0.373 45.452 45.100 -0.036 0.000 0.840 165 G HN 0.407 nan 8.290 nan 0.000 0.505 166 L N -1.205 120.014 121.223 -0.007 0.000 2.353 166 L HA 0.042 4.382 4.340 -0.000 0.000 0.220 166 L C 2.723 179.604 176.870 0.018 0.000 1.133 166 L CA 1.492 56.341 54.840 0.016 0.000 0.798 166 L CB -0.264 41.819 42.059 0.040 0.000 0.922 166 L HN 0.509 nan 8.230 nan 0.000 0.445 167 A N -1.552 121.242 122.820 -0.044 0.000 2.387 167 A HA 0.024 4.344 4.320 -0.000 0.000 0.234 167 A C 1.442 178.855 177.584 -0.285 0.000 1.253 167 A CA -0.133 51.812 52.037 -0.153 0.000 0.894 167 A CB -0.104 18.666 19.000 -0.385 0.000 0.963 167 A HN 0.187 nan 8.150 nan 0.000 0.508 168 D N 0.908 121.216 120.400 -0.154 0.000 2.104 168 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 168 D C 0.341 176.584 176.300 -0.096 0.000 0.994 168 D CA 1.255 55.175 54.000 -0.134 0.000 0.830 168 D CB -0.117 40.638 40.800 -0.075 0.000 0.959 168 D HN 0.525 nan 8.370 nan 0.000 0.452 169 D N 0.021 120.398 120.400 -0.038 0.000 2.343 169 D HA 0.051 4.691 4.640 -0.000 0.000 0.255 169 D C -1.721 174.607 176.300 0.047 0.000 1.187 169 D CA -1.689 52.312 54.000 0.001 0.000 0.875 169 D CB 1.705 42.516 40.800 0.018 0.000 1.136 169 D HN -0.182 nan 8.370 nan 0.000 0.469 170 P HA -0.214 nan 4.420 nan 0.000 0.217 170 P C 0.798 178.153 177.300 0.092 0.000 1.158 170 P CA 1.456 64.607 63.100 0.085 0.000 0.887 170 P CB 0.225 31.943 31.700 0.030 0.000 0.792 171 E N -0.815 119.415 120.200 0.050 0.000 2.017 171 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 171 E C 2.168 178.811 176.600 0.072 0.000 0.997 171 E CA 1.231 57.654 56.400 0.037 0.000 0.804 171 E CB -0.679 29.039 29.700 0.029 0.000 0.757 171 E HN 0.107 nan 8.360 nan 0.000 0.448 172 A N 0.967 123.839 122.820 0.088 0.000 1.978 172 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 172 A C 1.953 179.631 177.584 0.158 0.000 1.170 172 A CA 1.160 53.259 52.037 0.103 0.000 0.636 172 A CB -0.657 18.394 19.000 0.085 0.000 0.810 172 A HN 0.309 nan 8.150 nan 0.000 0.448 173 F N 0.981 120.918 119.950 -0.022 0.000 2.113 173 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 173 F C 2.537 178.307 175.800 -0.051 0.000 1.103 173 F CA 0.827 58.800 58.000 -0.045 0.000 1.248 173 F CB -0.889 38.070 39.000 -0.068 0.000 0.999 173 F HN 0.244 nan 8.300 nan 0.000 0.475 174 A N -0.380 122.381 122.820 -0.097 0.000 1.978 174 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 174 A C 2.299 179.901 177.584 0.029 0.000 1.170 174 A CA 1.939 53.861 52.037 -0.192 0.000 0.636 174 A CB -0.866 17.982 19.000 -0.253 0.000 0.810 174 A HN 0.573 nan 8.150 nan 0.000 0.448 175 E N -0.465 119.771 120.200 0.060 0.000 2.086 175 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 175 E C 1.947 178.530 176.600 -0.028 0.000 0.975 175 E CA 0.431 56.874 56.400 0.072 0.000 0.813 175 E CB -0.115 29.648 29.700 0.104 0.000 0.768 175 E HN 0.634 nan 8.360 nan 0.000 0.457 176 L N 0.922 122.143 121.223 -0.004 0.000 2.127 176 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 176 L C 2.485 179.328 176.870 -0.045 0.000 1.089 176 L CA 1.243 56.083 54.840 0.001 0.000 0.757 176 L CB -0.251 41.862 42.059 0.090 0.000 0.899 176 L HN 0.053 nan 8.230 nan 0.000 0.434 177 K N -0.576 119.745 120.400 -0.133 0.000 2.097 177 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 177 K C 2.014 178.569 176.600 -0.075 0.000 1.049 177 K CA 1.170 57.374 56.287 -0.138 0.000 0.933 177 K CB -0.150 32.155 32.500 -0.326 0.000 0.717 177 K HN 0.128 nan 8.250 nan 0.000 0.442 178 V N 1.839 121.676 119.914 -0.127 0.000 2.307 178 V HA -0.244 3.875 4.120 -0.000 0.000 0.245 178 V C 1.985 177.938 176.094 -0.236 0.000 1.045 178 V CA 1.681 63.839 62.300 -0.236 0.000 1.024 178 V CB -0.352 31.183 31.823 -0.480 0.000 0.651 178 V HN 0.292 nan 8.190 nan 0.000 0.449 179 K N -0.156 120.121 120.400 -0.205 0.000 2.097 179 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 179 K C 2.194 178.746 176.600 -0.081 0.000 1.049 179 K CA 1.652 57.848 56.287 -0.152 0.000 0.933 179 K CB -0.160 32.281 32.500 -0.099 0.000 0.717 179 K HN 0.549 nan 8.250 nan 0.000 0.442 180 E N 1.042 121.217 120.200 -0.041 0.000 2.031 180 E HA -0.185 4.164 4.350 -0.000 0.000 0.193 180 E C 2.072 178.667 176.600 -0.009 0.000 0.994 180 E CA 0.848 57.246 56.400 -0.002 0.000 0.800 180 E CB 0.125 29.855 29.700 0.051 0.000 0.752 180 E HN 0.117 nan 8.360 nan 0.000 0.447 181 I N 1.464 122.030 120.570 -0.006 0.000 2.208 181 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 181 I C 2.240 178.343 176.117 -0.023 0.000 1.097 181 I CA 1.487 62.788 61.300 0.001 0.000 1.363 181 I CB -0.653 37.359 38.000 0.020 0.000 1.051 181 I HN 0.183 nan 8.210 nan 0.000 0.413 182 K N 0.135 120.500 120.400 -0.060 0.000 2.057 182 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 182 K C 1.753 178.313 176.600 -0.066 0.000 1.050 182 K CA 0.895 57.136 56.287 -0.077 0.000 0.935 182 K CB -0.251 32.175 32.500 -0.123 0.000 0.715 182 K HN 0.420 nan 8.250 nan 0.000 0.439 183 N N 0.609 119.275 118.700 -0.056 0.000 2.244 183 N HA -0.097 4.643 4.740 -0.000 0.000 0.183 183 N C 1.953 177.444 175.510 -0.031 0.000 1.016 183 N CA 1.134 54.159 53.050 -0.042 0.000 0.866 183 N CB -0.065 38.402 38.487 -0.033 0.000 0.980 183 N HN 0.286 nan 8.380 nan 0.000 0.430 184 G N 1.369 110.157 108.800 -0.021 0.000 2.404 184 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 184 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 184 G C 1.709 176.611 174.900 0.003 0.000 1.174 184 G CA 0.286 45.383 45.100 -0.004 0.000 0.780 184 G HN 0.279 nan 8.290 nan 0.000 0.537 185 R N -0.566 119.931 120.500 -0.004 0.000 2.096 185 R HA 0.023 4.363 4.340 -0.000 0.000 0.235 185 R C 2.424 178.733 176.300 0.015 0.000 1.127 185 R CA 0.963 57.068 56.100 0.008 0.000 0.968 185 R CB -0.452 29.839 30.300 -0.014 0.000 0.861 185 R HN 0.364 nan 8.270 nan 0.000 0.440 186 L N 0.681 121.885 121.223 -0.031 0.000 2.093 186 L HA -0.047 4.292 4.340 -0.000 0.000 0.208 186 L C 2.134 179.000 176.870 -0.007 0.000 1.085 186 L CA 1.849 56.662 54.840 -0.045 0.000 0.755 186 L CB -0.557 41.457 42.059 -0.075 0.000 0.904 186 L HN 0.103 nan 8.230 nan 0.000 0.435 187 A N -0.916 121.885 122.820 -0.032 0.000 1.968 187 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 187 A C 2.253 179.780 177.584 -0.094 0.000 1.169 187 A CA 1.718 53.706 52.037 -0.082 0.000 0.638 187 A CB -0.461 18.501 19.000 -0.064 0.000 0.812 187 A HN 0.516 nan 8.150 nan 0.000 0.446 188 M N -2.189 117.405 119.600 -0.010 0.000 2.132 188 M HA -0.038 4.442 4.480 -0.000 0.000 0.263 188 M C 2.104 178.413 176.300 0.015 0.000 1.065 188 M CA 1.520 56.826 55.300 0.009 0.000 1.122 188 M CB -0.378 32.258 32.600 0.060 0.000 1.365 188 M HN 0.533 nan 8.290 nan 0.000 0.411 189 F N 0.800 120.694 119.950 -0.094 0.000 2.134 189 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 189 F C 2.433 178.166 175.800 -0.111 0.000 1.097 189 F CA 1.816 59.773 58.000 -0.071 0.000 1.264 189 F CB -0.095 38.864 39.000 -0.068 0.000 1.001 189 F HN 0.024 nan 8.300 nan 0.000 0.479 190 S N 0.063 115.757 115.700 -0.011 0.000 2.371 190 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 190 S C 1.977 176.130 174.600 -0.745 0.000 1.029 190 S CA 1.212 59.213 58.200 -0.331 0.000 0.978 190 S CB -0.249 62.708 63.200 -0.405 0.000 0.833 190 S HN 0.276 nan 8.310 nan 0.000 0.466 191 M N 0.457 119.645 119.600 -0.686 0.000 2.159 191 M HA 0.006 4.486 4.480 -0.000 0.000 0.263 191 M C 1.868 177.607 176.300 -0.934 0.000 1.063 191 M CA 1.158 55.908 55.300 -0.916 0.000 1.110 191 M CB -1.231 30.967 32.600 -0.670 0.000 1.374 191 M HN 0.341 nan 8.290 nan 0.000 0.411 192 F N 0.806 120.410 119.950 -0.577 0.000 2.171 192 F HA -0.062 4.465 4.527 -0.000 0.000 0.300 192 F C 2.209 177.855 175.800 -0.255 0.000 1.090 192 F CA 1.671 59.486 58.000 -0.308 0.000 1.293 192 F CB -0.701 38.148 39.000 -0.253 0.000 1.013 192 F HN 0.175 nan 8.300 nan 0.000 0.486 193 G N -0.402 108.252 108.800 -0.244 0.000 2.402 193 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 193 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 193 G C 1.889 176.781 174.900 -0.013 0.000 1.162 193 G CA 0.700 45.704 45.100 -0.159 0.000 0.777 193 G HN 0.467 nan 8.290 nan 0.000 0.539 194 F N -0.178 119.607 119.950 -0.276 0.000 2.126 194 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 194 F C 2.523 178.360 175.800 0.062 0.000 1.096 194 F CA 0.288 58.192 58.000 -0.161 0.000 1.255 194 F CB -0.203 38.508 39.000 -0.481 0.000 0.997 194 F HN 0.046 nan 8.300 nan 0.000 0.479 195 F N 0.156 120.162 119.950 0.092 0.000 2.102 195 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 195 F C 2.359 178.072 175.800 -0.145 0.000 1.105 195 F CA 0.679 58.689 58.000 0.017 0.000 1.239 195 F CB -1.556 37.345 39.000 -0.165 0.000 0.991 195 F HN -0.279 nan 8.300 nan 0.000 0.474 196 V N -0.181 119.659 119.914 -0.124 0.000 2.358 196 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 196 V C 2.252 178.249 176.094 -0.162 0.000 1.047 196 V CA 1.694 63.857 62.300 -0.229 0.000 1.035 196 V CB -0.876 30.734 31.823 -0.355 0.000 0.658 196 V HN 0.347 nan 8.190 nan 0.000 0.452 197 Q N 0.052 119.798 119.800 -0.090 0.000 2.124 197 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 197 Q C 2.434 178.361 176.000 -0.122 0.000 0.977 197 Q CA 1.724 57.469 55.803 -0.096 0.000 0.850 197 Q CB -0.435 28.307 28.738 0.007 0.000 0.901 197 Q HN 0.676 nan 8.270 nan 0.000 0.429 198 A N 1.140 123.915 122.820 -0.075 0.000 1.877 198 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 198 A C 2.055 179.382 177.584 -0.429 0.000 1.186 198 A CA 1.241 53.065 52.037 -0.355 0.000 0.620 198 A CB -0.639 18.058 19.000 -0.505 0.000 0.822 198 A HN 0.304 nan 8.150 nan 0.000 0.443 199 I N -0.601 119.800 120.570 -0.282 0.000 2.315 199 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 199 I C 2.274 178.319 176.117 -0.120 0.000 1.117 199 I CA 1.059 62.232 61.300 -0.211 0.000 1.404 199 I CB -0.243 37.654 38.000 -0.171 0.000 1.071 199 I HN 0.164 nan 8.210 nan 0.000 0.419 200 V N 0.448 120.258 119.914 -0.174 0.000 2.302 200 V HA -0.194 3.926 4.120 -0.000 0.000 0.243 200 V C 2.609 178.428 176.094 -0.458 0.000 1.036 200 V CA 2.350 64.537 62.300 -0.189 0.000 1.020 200 V CB -0.799 30.825 31.823 -0.332 0.000 0.657 200 V HN 0.593 nan 8.190 nan 0.000 0.453 201 T N -2.361 111.881 114.554 -0.519 0.000 3.054 201 T HA 0.190 4.540 4.350 -0.000 0.000 0.259 201 T C 1.629 176.267 174.700 -0.104 0.000 1.092 201 T CA 1.083 62.920 62.100 -0.438 0.000 1.121 201 T CB 0.323 69.020 68.868 -0.285 0.000 0.912 201 T HN 1.045 nan 8.240 nan 0.000 0.489 202 G N 1.375 110.109 108.800 -0.110 0.000 2.168 202 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 202 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 202 G C -0.057 174.936 174.900 0.155 0.000 0.997 202 G CA 0.672 45.762 45.100 -0.017 0.000 0.708 202 G HN 0.743 nan 8.290 nan 0.000 0.520 203 K N -0.893 119.612 120.400 0.176 0.000 2.409 203 K HA 0.649 4.969 4.320 -0.000 0.000 0.252 203 K C 0.728 177.480 176.600 0.254 0.000 1.036 203 K CA -0.539 55.865 56.287 0.196 0.000 0.871 203 K CB 1.384 33.947 32.500 0.105 0.000 1.374 203 K HN 0.290 nan 8.250 nan 0.000 0.459 204 G N 1.010 109.856 108.800 0.078 0.000 2.569 204 G HA2 0.135 4.095 3.960 -0.000 0.000 0.249 204 G HA3 0.135 4.095 3.960 -0.000 0.000 0.249 204 G C -1.608 173.320 174.900 0.047 0.000 1.216 204 G CA -1.109 44.008 45.100 0.028 0.000 0.845 204 G HN 0.289 nan 8.290 nan 0.000 0.568 205 P HA -0.108 nan 4.420 nan 0.000 0.219 205 P C 1.730 179.003 177.300 -0.045 0.000 1.146 205 P CA 0.932 63.963 63.100 -0.114 0.000 0.808 205 P CB 0.273 31.603 31.700 -0.617 0.000 0.779 206 L N -0.520 120.676 121.223 -0.045 0.000 2.209 206 L HA 0.020 4.359 4.340 -0.000 0.000 0.207 206 L C 2.746 179.629 176.870 0.022 0.000 1.094 206 L CA 0.935 55.773 54.840 -0.004 0.000 0.790 206 L CB -0.768 41.279 42.059 -0.020 0.000 0.932 206 L HN 0.003 nan 8.230 nan 0.000 0.447 207 E N 0.796 121.007 120.200 0.017 0.000 2.152 207 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 207 E C 1.675 178.316 176.600 0.069 0.000 0.983 207 E CA 0.833 57.255 56.400 0.037 0.000 0.818 207 E CB 0.133 29.851 29.700 0.030 0.000 0.758 207 E HN 0.559 nan 8.360 nan 0.000 0.467 208 N N 0.290 119.034 118.700 0.073 0.000 2.058 208 N HA -0.189 4.551 4.740 -0.000 0.000 0.191 208 N C 1.937 177.524 175.510 0.127 0.000 1.037 208 N CA 0.873 53.983 53.050 0.100 0.000 0.848 208 N CB -0.086 38.448 38.487 0.078 0.000 1.021 208 N HN 0.071 nan 8.380 nan 0.000 0.422 209 L N 1.352 122.642 121.223 0.111 0.000 2.046 209 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 209 L C 2.148 179.105 176.870 0.145 0.000 1.077 209 L CA 1.434 56.359 54.840 0.142 0.000 0.747 209 L CB -0.762 41.365 42.059 0.112 0.000 0.896 209 L HN 0.100 nan 8.230 nan 0.000 0.432 210 A N -0.786 122.095 122.820 0.101 0.000 1.877 210 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 210 A C 2.011 179.650 177.584 0.091 0.000 1.186 210 A CA 1.852 53.937 52.037 0.080 0.000 0.620 210 A CB -0.851 18.183 19.000 0.056 0.000 0.822 210 A HN 0.536 nan 8.150 nan 0.000 0.443 211 D N -1.407 119.060 120.400 0.110 0.000 2.144 211 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 211 D C 1.739 178.130 176.300 0.151 0.000 0.984 211 D CA 1.782 55.852 54.000 0.118 0.000 0.834 211 D CB -0.494 40.386 40.800 0.134 0.000 0.955 211 D HN 0.697 nan 8.370 nan 0.000 0.465 212 H N 0.855 119.972 119.070 0.079 0.000 2.321 212 H HA 0.023 4.579 4.556 -0.000 0.000 0.300 212 H C 2.068 177.436 175.328 0.066 0.000 1.087 212 H CA 1.160 57.256 56.048 0.081 0.000 1.319 212 H CB -0.477 29.337 29.762 0.088 0.000 1.379 212 H HN 0.030 nan 8.280 nan 0.000 0.501 213 L N -0.184 121.048 121.223 0.015 0.000 2.450 213 L HA -0.055 4.285 4.340 -0.000 0.000 0.224 213 L C 2.451 179.294 176.870 -0.044 0.000 1.149 213 L CA 0.704 55.510 54.840 -0.057 0.000 0.816 213 L CB -0.408 41.663 42.059 0.021 0.000 0.932 213 L HN 0.402 nan 8.230 nan 0.000 0.449 214 A N -1.694 121.120 122.820 -0.011 0.000 2.123 214 A HA -0.059 4.261 4.320 -0.000 0.000 0.214 214 A C 0.695 178.269 177.584 -0.016 0.000 1.152 214 A CA 0.737 52.774 52.037 -0.001 0.000 0.728 214 A CB 0.152 19.166 19.000 0.024 0.000 0.814 214 A HN 0.335 nan 8.150 nan 0.000 0.464 215 D N -2.216 118.159 120.400 -0.041 0.000 2.684 215 D HA 0.144 4.784 4.640 -0.000 0.000 0.233 215 D C -2.607 173.647 176.300 -0.077 0.000 1.374 215 D CA -0.714 53.263 54.000 -0.038 0.000 0.906 215 D CB 0.870 41.672 40.800 0.004 0.000 1.526 215 D HN -0.112 nan 8.370 nan 0.000 0.518 216 P HA -0.139 nan 4.420 nan 0.000 0.216 216 P C 1.595 178.908 177.300 0.022 0.000 1.153 216 P CA 0.737 63.643 63.100 -0.323 0.000 0.858 216 P CB 0.592 32.136 31.700 -0.260 0.000 0.789 217 V N -0.647 119.290 119.914 0.038 0.000 2.649 217 V HA -0.083 4.037 4.120 -0.000 0.000 0.248 217 V C 1.941 178.098 176.094 0.105 0.000 1.054 217 V CA 1.613 63.967 62.300 0.090 0.000 1.073 217 V CB -0.838 31.017 31.823 0.053 0.000 0.699 217 V HN 0.152 nan 8.190 nan 0.000 0.463 218 N N 0.068 118.813 118.700 0.075 0.000 2.439 218 N HA 0.033 4.773 4.740 -0.000 0.000 0.176 218 N C 0.425 175.983 175.510 0.080 0.000 1.029 218 N CA 0.406 53.495 53.050 0.065 0.000 0.886 218 N CB 0.016 38.522 38.487 0.030 0.000 1.057 218 N HN 0.386 nan 8.380 nan 0.000 0.437 219 N N 2.356 121.125 118.700 0.116 0.000 2.918 219 N HA 0.112 4.852 4.740 -0.000 0.000 0.247 219 N C -0.813 174.874 175.510 0.296 0.000 1.117 219 N CA -0.087 53.059 53.050 0.160 0.000 1.005 219 N CB 0.248 38.828 38.487 0.154 0.000 1.297 219 N HN 0.404 nan 8.380 nan 0.000 0.513 220 N N -1.648 117.197 118.700 0.242 0.000 2.972 220 N HA 0.453 5.193 4.740 -0.000 0.000 0.262 220 N C 0.611 176.254 175.510 0.222 0.000 1.478 220 N CA -0.845 52.344 53.050 0.232 0.000 0.841 220 N CB 0.214 38.850 38.487 0.249 0.000 1.512 220 N HN -0.062 nan 8.380 nan 0.000 0.548 221 A N -0.477 122.404 122.820 0.103 0.000 1.958 221 A HA -0.145 4.175 4.320 -0.000 0.000 0.221 221 A C 1.273 178.907 177.584 0.085 0.000 1.178 221 A CA 1.420 53.511 52.037 0.089 0.000 0.642 221 A CB -1.348 17.518 19.000 -0.223 0.000 0.816 221 A HN 0.747 nan 8.150 nan 0.000 0.453 222 W N 0.020 121.418 121.300 0.163 0.000 2.468 222 W HA -0.104 4.556 4.660 -0.000 0.000 0.262 222 W C 2.076 178.616 176.519 0.034 0.000 1.241 222 W CA 0.764 58.171 57.345 0.103 0.000 1.232 222 W CB -0.336 29.164 29.460 0.067 0.000 1.124 222 W HN 0.516 nan 8.180 nan 0.000 0.597 223 N N -0.029 118.730 118.700 0.098 0.000 2.453 223 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 223 N C 0.638 175.868 175.510 -0.466 0.000 1.041 223 N CA 0.845 53.732 53.050 -0.271 0.000 0.900 223 N CB -0.186 37.955 38.487 -0.576 0.000 0.961 223 N HN 0.129 nan 8.380 nan 0.000 0.443 224 F N -0.589 119.437 119.950 0.126 0.000 2.682 224 F HA 0.438 4.965 4.527 -0.000 0.000 0.308 224 F C 1.846 177.758 175.800 0.187 0.000 1.093 224 F CA -0.429 57.649 58.000 0.130 0.000 1.244 224 F CB -0.018 39.071 39.000 0.149 0.000 1.052 224 F HN -0.071 nan 8.300 nan 0.000 0.573 225 A N 0.328 123.349 122.820 0.336 0.000 2.084 225 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 225 A C 2.050 179.798 177.584 0.274 0.000 1.161 225 A CA 2.266 54.500 52.037 0.328 0.000 0.653 225 A CB -1.141 18.122 19.000 0.439 0.000 0.802 225 A HN 0.370 nan 8.150 nan 0.000 0.457 226 T N -4.726 109.952 114.554 0.207 0.000 3.174 226 T HA 0.174 4.524 4.350 -0.000 0.000 0.269 226 T C 0.756 175.506 174.700 0.083 0.000 1.017 226 T CA 0.136 62.321 62.100 0.141 0.000 0.899 226 T CB -0.231 68.689 68.868 0.087 0.000 1.077 226 T HN 0.248 nan 8.240 nan 0.000 0.552 227 N N 1.112 119.855 118.700 0.071 0.000 2.416 227 N HA 0.173 4.912 4.740 -0.000 0.000 0.177 227 N C -0.204 175.028 175.510 -0.463 0.000 1.036 227 N CA 0.468 53.376 53.050 -0.237 0.000 0.901 227 N CB -0.205 38.034 38.487 -0.414 0.000 0.976 227 N HN 0.521 nan 8.380 nan 0.000 0.444 228 F N 0.083 120.067 119.950 0.056 0.000 2.908 228 F HA 0.329 4.856 4.527 -0.000 0.000 0.328 228 F C 0.044 175.863 175.800 0.032 0.000 1.211 228 F CA -0.714 57.306 58.000 0.034 0.000 1.291 228 F CB 0.010 39.024 39.000 0.023 0.000 0.962 228 F HN -0.346 nan 8.300 nan 0.000 0.505 229 V N 3.258 123.253 119.914 0.134 0.000 2.488 229 V HA 0.216 4.336 4.120 -0.000 0.000 0.277 229 V C -1.526 174.608 176.094 0.068 0.000 1.046 229 V CA -1.516 60.844 62.300 0.099 0.000 0.986 229 V CB 0.267 32.133 31.823 0.072 0.000 0.989 229 V HN 0.142 nan 8.190 nan 0.000 0.475 230 P HA 0.541 nan 4.420 nan 0.000 0.276 230 P C 0.144 177.463 177.300 0.032 0.000 1.243 230 P CA 0.597 63.725 63.100 0.046 0.000 0.768 230 P CB 0.978 32.705 31.700 0.045 0.000 0.856 231 G N 0.000 108.814 108.800 0.023 0.000 5.446 231 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 231 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 231 G CA 0.000 45.109 45.100 0.016 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925