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 2a2s_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPPYTVVYFP VRGRCAALRM LLADQGQSWK EEVVTVETWQ EGSLKASCLY DATA SEQUENCE GQLPKFQDGD LTLYQSNTIL RHLGRTLGLY GKDQQEAALV DMVNDGVEDL DATA SEQUENCE RCKYISLIYT NYEAGKDDYV KALPGQLKPF ETLLSQNQGG KTFIVGDQIS DATA SEQUENCE FADYNLLDLL LIHEVLAPGC LDAFPLLSAY VGRLSARPKL KAFLASPEYV DATA SEQUENCE NLPINGNGKQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.271 176.300 -0.048 0.000 1.140 0 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 0 M CB 0.000 32.581 32.600 -0.033 0.000 1.302 1 P HA 0.281 nan 4.420 nan 0.000 0.272 1 P C -2.431 174.810 177.300 -0.098 0.000 1.230 1 P CA -0.653 62.421 63.100 -0.043 0.000 0.788 1 P CB 0.020 31.735 31.700 0.024 0.000 0.949 2 P HA -0.024 nan 4.420 nan 0.000 0.227 2 P C -0.276 176.820 177.300 -0.339 0.000 1.161 2 P CA 1.008 63.906 63.100 -0.336 0.000 0.788 2 P CB 0.128 31.510 31.700 -0.531 0.000 0.822 3 Y N -0.252 120.016 120.300 -0.053 0.000 2.387 3 Y HA 0.533 5.087 4.550 0.007 0.000 0.336 3 Y C 0.678 176.472 175.900 -0.176 0.000 1.067 3 Y CA -0.656 57.322 58.100 -0.203 0.000 1.114 3 Y CB 1.307 39.756 38.460 -0.018 0.000 1.208 3 Y HN -0.338 nan 8.280 nan 0.000 0.458 4 T N 2.675 117.073 114.554 -0.259 0.000 2.921 4 T HA 0.495 4.849 4.350 0.007 0.000 0.297 4 T C -1.138 173.459 174.700 -0.170 0.000 1.013 4 T CA -0.657 61.377 62.100 -0.110 0.000 0.990 4 T CB 1.294 70.097 68.868 -0.108 0.000 1.023 4 T HN 0.290 nan 8.240 nan 0.000 0.447 5 V N 3.882 123.862 119.914 0.111 0.000 2.347 5 V HA 0.438 4.562 4.120 0.007 0.000 0.280 5 V C -0.197 175.978 176.094 0.135 0.000 1.021 5 V CA -0.680 61.722 62.300 0.170 0.000 0.847 5 V CB 1.578 33.553 31.823 0.252 0.000 0.990 5 V HN 0.722 nan 8.190 nan 0.000 0.444 6 V N 6.554 126.521 119.914 0.088 0.000 2.328 6 V HA 0.557 4.681 4.120 0.007 0.000 0.278 6 V C -0.721 175.433 176.094 0.099 0.000 1.021 6 V CA -0.424 61.918 62.300 0.069 0.000 0.838 6 V CB 0.859 32.701 31.823 0.031 0.000 0.999 6 V HN 0.773 nan 8.190 nan 0.000 0.447 7 Y N 4.453 124.675 120.300 -0.129 0.000 2.725 7 Y HA 0.642 5.195 4.550 0.006 0.000 0.333 7 Y C -0.729 175.009 175.900 -0.270 0.000 1.242 7 Y CA -2.009 55.940 58.100 -0.251 0.000 1.059 7 Y CB 1.507 39.929 38.460 -0.063 0.000 1.306 7 Y HN 0.459 nan 8.280 nan 0.000 0.454 8 F N 3.665 123.237 119.950 -0.629 0.000 2.435 8 F HA 0.346 4.877 4.527 0.007 0.000 0.316 8 F C -1.631 173.961 175.800 -0.347 0.000 1.220 8 F CA -1.825 55.863 58.000 -0.520 0.000 1.241 8 F CB -0.009 38.577 39.000 -0.689 0.000 1.234 8 F HN 0.196 nan 8.300 nan 0.000 0.569 9 P HA 0.147 nan 4.420 nan 0.000 0.220 9 P C -0.977 176.326 177.300 0.006 0.000 1.806 9 P CA 0.285 63.401 63.100 0.028 0.000 0.976 9 P CB -0.148 31.571 31.700 0.032 0.000 1.952 10 V N -1.022 118.900 119.914 0.013 0.000 3.206 10 V HA 0.481 4.605 4.120 0.007 0.000 0.305 10 V C 1.177 177.392 176.094 0.202 0.000 1.257 10 V CA -1.156 61.173 62.300 0.049 0.000 1.057 10 V CB 2.372 34.200 31.823 0.010 0.000 1.075 10 V HN -0.040 nan 8.190 nan 0.000 0.443 11 R N 1.152 121.740 120.500 0.145 0.000 2.051 11 R HA 0.333 4.677 4.340 0.007 0.000 0.225 11 R C 1.772 178.254 176.300 0.303 0.000 1.155 11 R CA 1.223 57.424 56.100 0.168 0.000 0.945 11 R CB -0.879 29.415 30.300 -0.011 0.000 0.840 11 R HN 1.417 nan 8.270 nan 0.000 0.432 12 G N 1.438 110.396 108.800 0.262 0.000 2.684 12 G HA2 -0.420 3.544 3.960 0.007 0.000 0.342 12 G HA3 -0.420 3.544 3.960 0.007 0.000 0.342 12 G C 0.597 175.628 174.900 0.219 0.000 1.316 12 G CA 1.023 46.311 45.100 0.313 0.000 0.994 12 G HN 0.403 nan 8.290 nan 0.000 0.541 13 R N -0.714 119.908 120.500 0.204 0.000 2.328 13 R HA 0.231 4.575 4.340 0.007 0.000 0.200 13 R C 1.741 177.919 176.300 -0.202 0.000 0.983 13 R CA 0.629 56.730 56.100 0.002 0.000 1.062 13 R CB -0.379 29.932 30.300 0.019 0.000 0.956 13 R HN 0.391 nan 8.270 nan 0.000 0.479 14 C N -1.281 117.864 119.300 -0.258 0.000 3.228 14 C HA 0.304 4.768 4.460 0.007 0.000 0.290 14 C C 2.392 177.345 174.990 -0.062 0.000 1.301 14 C CA -0.199 58.649 59.018 -0.284 0.000 1.703 14 C CB 0.190 27.669 27.740 -0.436 0.000 2.141 14 C HN 0.552 nan 8.230 nan 0.000 0.656 15 A N 1.405 124.262 122.820 0.062 0.000 1.892 15 A HA -0.065 4.259 4.320 0.007 0.000 0.218 15 A C 2.350 180.008 177.584 0.125 0.000 1.188 15 A CA 2.338 54.489 52.037 0.189 0.000 0.631 15 A CB -0.904 18.228 19.000 0.219 0.000 0.822 15 A HN 0.562 nan 8.150 nan 0.000 0.447 16 A N 0.133 122.975 122.820 0.038 0.000 1.877 16 A HA 0.001 4.325 4.320 0.007 0.000 0.216 16 A C 2.142 179.637 177.584 -0.148 0.000 1.186 16 A CA 1.798 53.840 52.037 0.007 0.000 0.620 16 A CB -0.856 18.158 19.000 0.024 0.000 0.822 16 A HN 1.086 nan 8.150 nan 0.000 0.443 17 L N -1.867 119.211 121.223 -0.241 0.000 2.141 17 L HA 0.011 4.355 4.340 0.007 0.000 0.209 17 L C 2.152 178.671 176.870 -0.586 0.000 1.094 17 L CA 1.959 56.541 54.840 -0.431 0.000 0.763 17 L CB -0.684 41.086 42.059 -0.481 0.000 0.908 17 L HN 0.176 nan 8.230 nan 0.000 0.437 18 R N -0.322 119.901 120.500 -0.461 0.000 2.075 18 R HA 0.048 4.392 4.340 0.007 0.000 0.232 18 R C 2.305 178.141 176.300 -0.774 0.000 1.126 18 R CA 1.823 57.543 56.100 -0.634 0.000 0.963 18 R CB -0.434 29.843 30.300 -0.039 0.000 0.858 18 R HN 0.406 nan 8.270 nan 0.000 0.435 19 M N 0.457 119.797 119.600 -0.433 0.000 2.117 19 M HA -0.180 4.304 4.480 0.007 0.000 0.262 19 M C 2.380 178.278 176.300 -0.669 0.000 1.065 19 M CA 1.500 56.569 55.300 -0.386 0.000 1.114 19 M CB -0.336 32.270 32.600 0.010 0.000 1.361 19 M HN 0.233 nan 8.290 nan 0.000 0.408 20 L N 0.683 121.309 121.223 -0.995 0.000 1.989 20 L HA -0.244 4.100 4.340 0.007 0.000 0.211 20 L C 2.265 178.638 176.870 -0.829 0.000 1.071 20 L CA 1.491 55.440 54.840 -1.486 0.000 0.749 20 L CB -0.243 41.132 42.059 -1.139 0.000 0.890 20 L HN 0.259 nan 8.230 nan 0.000 0.431 21 L N -0.317 120.452 121.223 -0.757 0.000 2.012 21 L HA -0.225 4.119 4.340 0.007 0.000 0.210 21 L C 2.843 179.536 176.870 -0.295 0.000 1.073 21 L CA 1.299 55.785 54.840 -0.590 0.000 0.748 21 L CB -0.858 40.595 42.059 -1.010 0.000 0.891 21 L HN 0.395 nan 8.230 nan 0.000 0.431 22 A N -0.209 122.390 122.820 -0.367 0.000 1.877 22 A HA -0.288 4.036 4.320 0.007 0.000 0.216 22 A C 1.984 179.514 177.584 -0.090 0.000 1.186 22 A CA 2.127 54.084 52.037 -0.133 0.000 0.620 22 A CB -0.706 18.004 19.000 -0.484 0.000 0.822 22 A HN 0.421 nan 8.150 nan 0.000 0.443 23 D N -1.024 119.282 120.400 -0.157 0.000 2.218 23 D HA -0.103 4.541 4.640 0.007 0.000 0.204 23 D C 1.673 177.967 176.300 -0.010 0.000 0.976 23 D CA 0.928 54.913 54.000 -0.023 0.000 0.853 23 D CB 0.018 40.875 40.800 0.095 0.000 0.939 23 D HN 0.323 nan 8.370 nan 0.000 0.481 24 Q N -0.654 119.099 119.800 -0.078 0.000 2.320 24 Q HA 0.222 4.566 4.340 0.007 0.000 0.201 24 Q C 1.135 177.139 176.000 0.006 0.000 0.910 24 Q CA 0.558 56.340 55.803 -0.035 0.000 0.946 24 Q CB 0.592 29.279 28.738 -0.084 0.000 1.062 24 Q HN 0.345 nan 8.270 nan 0.000 0.503 25 G N 1.717 110.532 108.800 0.025 0.000 2.249 25 G HA2 -0.234 3.730 3.960 0.007 0.000 0.273 25 G HA3 -0.234 3.730 3.960 0.007 0.000 0.273 25 G C -0.034 174.923 174.900 0.095 0.000 1.036 25 G CA 0.154 45.290 45.100 0.060 0.000 0.824 25 G HN 0.175 nan 8.290 nan 0.000 0.504 26 Q N 0.238 120.119 119.800 0.134 0.000 2.230 26 Q HA 0.589 4.933 4.340 0.007 0.000 0.253 26 Q C 0.571 176.789 176.000 0.364 0.000 0.919 26 Q CA 0.137 56.076 55.803 0.227 0.000 0.908 26 Q CB 1.787 30.666 28.738 0.235 0.000 1.245 26 Q HN 0.726 nan 8.270 nan 0.000 0.437 27 S N 1.245 117.135 115.700 0.317 0.000 2.541 27 S HA 0.773 5.247 4.470 0.007 0.000 0.283 27 S C -0.680 174.196 174.600 0.460 0.000 1.196 27 S CA -0.689 57.670 58.200 0.266 0.000 1.062 27 S CB 0.775 64.029 63.200 0.090 0.000 1.009 27 S HN 0.638 nan 8.310 nan 0.000 0.502 28 W N 1.189 122.548 121.300 0.098 0.000 3.074 28 W HA 0.709 5.373 4.660 0.007 0.000 0.332 28 W C -1.560 174.994 176.519 0.058 0.000 1.253 28 W CA -1.024 56.388 57.345 0.112 0.000 1.180 28 W CB 1.022 30.574 29.460 0.152 0.000 1.445 28 W HN 0.784 nan 8.180 nan 0.000 0.573 29 K N 1.438 121.947 120.400 0.181 0.000 2.207 29 K HA 0.341 4.665 4.320 0.007 0.000 0.255 29 K C -0.791 175.914 176.600 0.176 0.000 0.941 29 K CA -0.446 55.864 56.287 0.038 0.000 0.825 29 K CB 1.553 34.071 32.500 0.030 0.000 1.119 29 K HN 0.533 nan 8.250 nan 0.000 0.430 30 E N 2.942 123.196 120.200 0.090 0.000 2.113 30 E HA 0.098 4.452 4.350 0.007 0.000 0.273 30 E C -1.221 175.443 176.600 0.106 0.000 0.924 30 E CA -0.349 56.155 56.400 0.173 0.000 0.764 30 E CB 1.811 31.616 29.700 0.175 0.000 1.104 30 E HN 0.572 nan 8.360 nan 0.000 0.406 31 E N 2.871 123.136 120.200 0.108 0.000 2.092 31 E HA 0.278 4.632 4.350 0.007 0.000 0.271 31 E C -0.949 175.695 176.600 0.073 0.000 0.919 31 E CA -0.598 55.844 56.400 0.070 0.000 0.760 31 E CB 1.109 30.839 29.700 0.050 0.000 1.106 31 E HN 0.118 nan 8.360 nan 0.000 0.408 32 V N 4.788 124.740 119.914 0.063 0.000 2.498 32 V HA 0.211 4.335 4.120 0.007 0.000 0.279 32 V C -0.068 176.050 176.094 0.040 0.000 1.048 32 V CA -0.641 61.692 62.300 0.055 0.000 0.967 32 V CB 1.478 33.338 31.823 0.061 0.000 0.988 32 V HN 0.468 nan 8.190 nan 0.000 0.473 33 V N 4.496 124.412 119.914 0.005 0.000 2.357 33 V HA 0.367 4.491 4.120 0.007 0.000 0.284 33 V C 0.508 176.685 176.094 0.137 0.000 1.018 33 V CA -0.544 61.777 62.300 0.035 0.000 0.841 33 V CB 1.823 33.584 31.823 -0.104 0.000 0.991 33 V HN 1.048 nan 8.190 nan 0.000 0.437 34 T N 1.789 116.439 114.554 0.161 0.000 2.899 34 T HA 0.310 4.664 4.350 0.007 0.000 0.295 34 T C 1.270 176.122 174.700 0.254 0.000 1.033 34 T CA -0.519 61.683 62.100 0.170 0.000 1.084 34 T CB 1.572 70.508 68.868 0.114 0.000 0.979 34 T HN 0.191 nan 8.240 nan 0.000 0.532 35 V N 1.657 121.683 119.914 0.187 0.000 2.469 35 V HA -0.132 3.992 4.120 0.007 0.000 0.251 35 V C 2.738 178.963 176.094 0.218 0.000 1.064 35 V CA 1.705 64.116 62.300 0.185 0.000 1.066 35 V CB -0.878 30.968 31.823 0.037 0.000 0.667 35 V HN 0.837 nan 8.190 nan 0.000 0.461 36 E N 0.122 120.413 120.200 0.151 0.000 2.031 36 E HA -0.175 4.179 4.350 0.007 0.000 0.193 36 E C 2.331 179.016 176.600 0.141 0.000 0.994 36 E CA 1.910 58.381 56.400 0.118 0.000 0.800 36 E CB -0.833 28.916 29.700 0.080 0.000 0.752 36 E HN 0.563 nan 8.360 nan 0.000 0.447 37 T N 1.177 115.833 114.554 0.170 0.000 2.788 37 T HA -0.145 4.209 4.350 0.007 0.000 0.268 37 T C 1.363 176.199 174.700 0.228 0.000 1.044 37 T CA 0.901 63.101 62.100 0.166 0.000 1.139 37 T CB -0.297 68.671 68.868 0.166 0.000 0.867 37 T HN 0.379 nan 8.240 nan 0.000 0.454 38 W N 1.851 123.221 121.300 0.117 0.000 2.358 38 W HA -0.134 4.530 4.660 0.007 0.000 0.303 38 W C 1.941 178.517 176.519 0.095 0.000 1.208 38 W CA 1.009 58.445 57.345 0.152 0.000 1.274 38 W CB -0.139 29.506 29.460 0.309 0.000 1.138 38 W HN 0.365 nan 8.180 nan 0.000 0.515 39 Q N -0.076 119.819 119.800 0.159 0.000 2.291 39 Q HA -0.222 4.122 4.340 0.007 0.000 0.205 39 Q C 2.065 178.038 176.000 -0.045 0.000 0.970 39 Q CA 1.120 56.938 55.803 0.025 0.000 0.876 39 Q CB -0.392 28.389 28.738 0.072 0.000 0.935 39 Q HN 0.266 nan 8.270 nan 0.000 0.455 40 E N -0.007 120.178 120.200 -0.025 0.000 2.160 40 E HA -0.193 4.161 4.350 0.007 0.000 0.195 40 E C 1.350 177.891 176.600 -0.099 0.000 0.991 40 E CA 1.448 57.824 56.400 -0.040 0.000 0.810 40 E CB 0.025 29.719 29.700 -0.010 0.000 0.742 40 E HN 0.476 nan 8.360 nan 0.000 0.466 41 G N -0.002 108.684 108.800 -0.190 0.000 2.284 41 G HA2 -0.358 3.606 3.960 0.007 0.000 0.230 41 G HA3 -0.358 3.606 3.960 0.007 0.000 0.230 41 G C 1.242 176.004 174.900 -0.230 0.000 1.021 41 G CA 1.113 46.059 45.100 -0.257 0.000 0.619 41 G HN 0.409 nan 8.290 nan 0.000 0.510 42 S N -0.089 115.526 115.700 -0.142 0.000 2.353 42 S HA -0.068 4.406 4.470 0.007 0.000 0.222 42 S C 2.385 176.923 174.600 -0.103 0.000 1.035 42 S CA 2.284 60.425 58.200 -0.097 0.000 1.025 42 S CB -0.254 62.917 63.200 -0.049 0.000 0.902 42 S HN 1.111 nan 8.310 nan 0.000 0.440 43 L N 2.117 123.286 121.223 -0.090 0.000 2.046 43 L HA -0.020 4.324 4.340 0.007 0.000 0.208 43 L C 2.345 179.151 176.870 -0.106 0.000 1.077 43 L CA 2.338 57.166 54.840 -0.020 0.000 0.747 43 L CB -0.854 41.273 42.059 0.114 0.000 0.896 43 L HN 0.345 nan 8.230 nan 0.000 0.432 44 K N -0.582 119.535 120.400 -0.472 0.000 2.032 44 K HA -0.196 4.128 4.320 0.007 0.000 0.209 44 K C 1.967 178.420 176.600 -0.245 0.000 1.048 44 K CA 1.501 57.399 56.287 -0.648 0.000 0.927 44 K CB -0.319 31.452 32.500 -1.215 0.000 0.712 44 K HN 0.446 nan 8.250 nan 0.000 0.441 45 A N 0.797 123.489 122.820 -0.214 0.000 2.019 45 A HA -0.145 4.179 4.320 0.007 0.000 0.219 45 A C 2.036 179.565 177.584 -0.091 0.000 1.164 45 A CA 2.063 54.023 52.037 -0.129 0.000 0.644 45 A CB -0.608 18.325 19.000 -0.111 0.000 0.805 45 A HN 0.581 nan 8.150 nan 0.000 0.449 46 S N -1.807 113.854 115.700 -0.065 0.000 2.527 46 S HA 0.035 4.509 4.470 0.007 0.000 0.222 46 S C 0.626 175.209 174.600 -0.028 0.000 0.985 46 S CA 0.204 58.389 58.200 -0.026 0.000 0.921 46 S CB -1.026 62.185 63.200 0.018 0.000 0.772 46 S HN 0.435 nan 8.310 nan 0.000 0.529 47 C N 2.507 121.772 119.300 -0.058 0.000 2.527 47 C HA 0.406 4.870 4.460 0.007 0.000 0.396 47 C C 1.842 176.506 174.990 -0.544 0.000 1.289 47 C CA -0.783 58.083 59.018 -0.252 0.000 2.047 47 C CB 0.234 27.985 27.740 0.019 0.000 2.568 47 C HN 0.610 nan 8.230 nan 0.000 0.573 48 L N 3.358 123.897 121.223 -1.141 0.000 2.010 48 L HA -0.188 4.156 4.340 0.007 0.000 0.219 48 L C 1.240 177.682 176.870 -0.713 0.000 1.077 48 L CA 2.364 56.657 54.840 -0.911 0.000 0.773 48 L CB -0.593 40.786 42.059 -1.134 0.000 0.892 48 L HN 0.798 nan 8.230 nan 0.000 0.436 49 Y N -0.482 119.639 120.300 -0.298 0.000 2.681 49 Y HA 0.495 5.049 4.550 0.008 0.000 0.267 49 Y C 1.567 177.450 175.900 -0.027 0.000 1.166 49 Y CA -0.327 57.711 58.100 -0.104 0.000 1.209 49 Y CB -0.210 38.224 38.460 -0.042 0.000 1.161 49 Y HN 0.244 nan 8.280 nan 0.000 0.534 50 G N 0.570 109.397 108.800 0.046 0.000 2.203 50 G HA2 -0.262 3.702 3.960 0.007 0.000 0.263 50 G HA3 -0.262 3.702 3.960 0.007 0.000 0.263 50 G C -0.005 175.125 174.900 0.384 0.000 1.012 50 G CA 0.377 45.561 45.100 0.139 0.000 0.749 50 G HN 0.433 nan 8.290 nan 0.000 0.512 51 Q N -1.651 118.378 119.800 0.382 0.000 2.553 51 Q HA 0.769 5.113 4.340 0.007 0.000 0.293 51 Q C -0.309 175.894 176.000 0.339 0.000 1.038 51 Q CA -1.017 55.044 55.803 0.429 0.000 0.777 51 Q CB 1.855 30.771 28.738 0.298 0.000 1.487 51 Q HN 0.220 nan 8.270 nan 0.000 0.426 52 L N 1.418 122.733 121.223 0.153 0.000 2.313 52 L HA 0.634 4.978 4.340 0.007 0.000 0.268 52 L C -2.149 174.859 176.870 0.230 0.000 1.010 52 L CA -2.070 52.835 54.840 0.108 0.000 0.814 52 L CB 1.463 43.330 42.059 -0.320 0.000 1.304 52 L HN 0.453 nan 8.230 nan 0.000 0.441 53 P HA 0.124 nan 4.420 nan 0.000 0.272 53 P C -1.498 175.859 177.300 0.096 0.000 1.230 53 P CA -0.395 62.727 63.100 0.035 0.000 0.788 53 P CB 1.209 32.753 31.700 -0.260 0.000 0.949 54 K N 1.560 121.985 120.400 0.043 0.000 2.324 54 K HA 0.514 4.838 4.320 0.007 0.000 0.253 54 K C -1.885 174.690 176.600 -0.042 0.000 0.932 54 K CA -0.715 55.499 56.287 -0.121 0.000 0.799 54 K CB 1.090 33.551 32.500 -0.065 0.000 1.154 54 K HN 0.367 nan 8.250 nan 0.000 0.425 55 F N 2.567 122.342 119.950 -0.292 0.000 2.556 55 F HA 0.359 4.890 4.527 0.007 0.000 0.314 55 F C -1.227 174.478 175.800 -0.158 0.000 1.106 55 F CA -0.394 57.497 58.000 -0.182 0.000 0.911 55 F CB 2.211 41.103 39.000 -0.180 0.000 1.190 55 F HN 0.516 nan 8.300 nan 0.000 0.448 56 Q N 3.847 123.259 119.800 -0.646 0.000 2.333 56 Q HA 0.300 4.644 4.340 0.007 0.000 0.267 56 Q C -1.774 173.931 176.000 -0.492 0.000 1.012 56 Q CA -0.874 54.679 55.803 -0.416 0.000 0.824 56 Q CB 2.201 30.784 28.738 -0.258 0.000 1.290 56 Q HN 0.495 nan 8.270 nan 0.000 0.449 57 D N 2.222 122.533 120.400 -0.148 0.000 2.408 57 D HA 0.391 5.035 4.640 0.007 0.000 0.261 57 D C 0.520 176.813 176.300 -0.012 0.000 1.190 57 D CA 0.529 54.565 54.000 0.060 0.000 0.910 57 D CB 0.518 41.571 40.800 0.421 0.000 1.097 57 D HN 0.720 nan 8.370 nan 0.000 0.522 58 G N 4.511 113.261 108.800 -0.084 0.000 2.550 58 G HA2 -0.319 3.645 3.960 0.007 0.000 0.277 58 G HA3 -0.319 3.645 3.960 0.007 0.000 0.277 58 G C 0.626 175.492 174.900 -0.057 0.000 1.190 58 G CA 0.466 45.525 45.100 -0.069 0.000 0.971 58 G HN 0.588 nan 8.290 nan 0.000 0.559 59 D N 0.315 120.692 120.400 -0.038 0.000 2.328 59 D HA 0.273 4.917 4.640 0.007 0.000 0.226 59 D C 1.029 177.309 176.300 -0.034 0.000 1.066 59 D CA 0.137 54.117 54.000 -0.035 0.000 0.861 59 D CB 0.092 40.877 40.800 -0.024 0.000 0.912 59 D HN 0.546 nan 8.370 nan 0.000 0.521 60 L N 1.323 122.526 121.223 -0.034 0.000 2.278 60 L HA 0.352 4.696 4.340 0.007 0.000 0.287 60 L C -0.680 176.148 176.870 -0.069 0.000 1.072 60 L CA 0.117 54.931 54.840 -0.044 0.000 0.819 60 L CB 1.241 43.275 42.059 -0.043 0.000 1.176 60 L HN -0.210 nan 8.230 nan 0.000 0.435 61 T N 6.823 121.330 114.554 -0.077 0.000 2.758 61 T HA 0.573 4.927 4.350 0.007 0.000 0.285 61 T C -0.159 174.437 174.700 -0.174 0.000 0.981 61 T CA -0.280 61.737 62.100 -0.138 0.000 0.965 61 T CB 0.530 69.329 68.868 -0.116 0.000 0.927 61 T HN 0.429 nan 8.240 nan 0.000 0.448 62 L N 3.094 124.180 121.223 -0.228 0.000 2.319 62 L HA 0.700 5.044 4.340 0.007 0.000 0.267 62 L C -1.079 175.546 176.870 -0.409 0.000 1.011 62 L CA -1.177 53.551 54.840 -0.186 0.000 0.818 62 L CB 1.587 43.603 42.059 -0.071 0.000 1.316 62 L HN 0.587 nan 8.230 nan 0.000 0.432 63 Y N -0.385 119.955 120.300 0.066 0.000 2.634 63 Y HA 0.510 5.064 4.550 0.006 0.000 0.340 63 Y C -0.770 175.192 175.900 0.103 0.000 1.058 63 Y CA -0.822 57.340 58.100 0.102 0.000 1.081 63 Y CB 1.661 40.204 38.460 0.138 0.000 1.295 63 Y HN 0.429 nan 8.280 nan 0.000 0.487 64 Q N 0.127 120.082 119.800 0.260 0.000 2.554 64 Q HA -0.125 4.219 4.340 0.007 0.000 0.224 64 Q C 0.842 176.844 176.000 0.002 0.000 1.291 64 Q CA 0.555 56.434 55.803 0.127 0.000 0.526 64 Q CB -0.951 27.864 28.738 0.129 0.000 0.663 64 Q HN 0.999 nan 8.270 nan 0.000 0.319 65 S N 1.647 117.329 115.700 -0.030 0.000 2.374 65 S HA -0.263 4.211 4.470 0.007 0.000 0.227 65 S C 1.134 175.654 174.600 -0.133 0.000 1.037 65 S CA 1.985 60.119 58.200 -0.111 0.000 1.024 65 S CB -0.141 63.004 63.200 -0.092 0.000 0.861 65 S HN 0.670 nan 8.310 nan 0.000 0.456 66 N N 0.823 119.476 118.700 -0.078 0.000 2.331 66 N HA 0.024 4.768 4.740 0.007 0.000 0.180 66 N C 1.602 177.019 175.510 -0.154 0.000 1.019 66 N CA 1.320 54.316 53.050 -0.092 0.000 0.881 66 N CB -0.349 38.127 38.487 -0.018 0.000 0.972 66 N HN 0.410 nan 8.380 nan 0.000 0.435 67 T N 0.820 115.310 114.554 -0.108 0.000 2.777 67 T HA 0.022 4.376 4.350 0.007 0.000 0.266 67 T C 1.849 176.438 174.700 -0.183 0.000 1.040 67 T CA 0.724 62.763 62.100 -0.102 0.000 1.141 67 T CB -0.113 68.741 68.868 -0.024 0.000 0.868 67 T HN 0.175 nan 8.240 nan 0.000 0.444 68 I N 0.652 121.066 120.570 -0.259 0.000 2.252 68 I HA -0.112 4.062 4.170 0.007 0.000 0.245 68 I C 2.224 178.053 176.117 -0.481 0.000 1.102 68 I CA 1.085 62.114 61.300 -0.451 0.000 1.385 68 I CB -0.381 37.231 38.000 -0.647 0.000 1.064 68 I HN 0.187 nan 8.210 nan 0.000 0.414 69 L N 0.213 121.174 121.223 -0.437 0.000 2.017 69 L HA -0.204 4.140 4.340 0.007 0.000 0.208 69 L C 2.800 179.187 176.870 -0.804 0.000 1.073 69 L CA 1.499 56.042 54.840 -0.495 0.000 0.745 69 L CB -0.529 41.342 42.059 -0.313 0.000 0.894 69 L HN 0.162 nan 8.230 nan 0.000 0.432 70 R N -1.326 118.666 120.500 -0.846 0.000 2.092 70 R HA -0.198 4.146 4.340 0.007 0.000 0.231 70 R C 2.294 178.401 176.300 -0.322 0.000 1.119 70 R CA 1.346 56.923 56.100 -0.872 0.000 0.970 70 R CB -0.453 29.594 30.300 -0.421 0.000 0.864 70 R HN 0.388 nan 8.270 nan 0.000 0.440 71 H N 1.048 119.932 119.070 -0.310 0.000 2.321 71 H HA -0.033 4.526 4.556 0.006 0.000 0.300 71 H C 1.865 177.092 175.328 -0.168 0.000 1.087 71 H CA 1.618 57.562 56.048 -0.175 0.000 1.319 71 H CB -0.219 29.443 29.762 -0.166 0.000 1.379 71 H HN 0.039 nan 8.280 nan 0.000 0.501 72 L N -0.587 120.394 121.223 -0.403 0.000 2.093 72 L HA -0.045 4.299 4.340 0.007 0.000 0.208 72 L C 2.809 179.527 176.870 -0.253 0.000 1.085 72 L CA 1.010 55.603 54.840 -0.412 0.000 0.755 72 L CB -0.760 41.018 42.059 -0.469 0.000 0.904 72 L HN 0.490 nan 8.230 nan 0.000 0.435 73 G N -0.344 108.317 108.800 -0.231 0.000 2.418 73 G HA2 -0.257 3.707 3.960 0.007 0.000 0.217 73 G HA3 -0.257 3.707 3.960 0.007 0.000 0.217 73 G C 1.786 176.773 174.900 0.145 0.000 1.158 73 G CA 0.498 45.592 45.100 -0.011 0.000 0.771 73 G HN 0.223 nan 8.290 nan 0.000 0.545 74 R N -0.019 120.557 120.500 0.127 0.000 2.062 74 R HA -0.073 4.271 4.340 0.007 0.000 0.231 74 R C 3.055 179.352 176.300 -0.004 0.000 1.136 74 R CA 1.928 58.096 56.100 0.113 0.000 0.948 74 R CB -0.465 29.870 30.300 0.058 0.000 0.845 74 R HN 0.492 nan 8.270 nan 0.000 0.430 75 T N -1.692 112.791 114.554 -0.119 0.000 2.995 75 T HA -0.001 4.353 4.350 0.007 0.000 0.269 75 T C 1.555 176.227 174.700 -0.048 0.000 1.091 75 T CA 0.762 62.797 62.100 -0.107 0.000 1.128 75 T CB 0.045 68.789 68.868 -0.207 0.000 0.891 75 T HN 0.176 nan 8.240 nan 0.000 0.492 76 L N 0.402 121.596 121.223 -0.048 0.000 2.728 76 L HA 0.453 4.797 4.340 0.007 0.000 0.238 76 L C 1.546 178.419 176.870 0.006 0.000 1.143 76 L CA 0.024 54.852 54.840 -0.020 0.000 0.937 76 L CB -0.110 41.919 42.059 -0.050 0.000 1.225 76 L HN 0.503 nan 8.230 nan 0.000 0.507 77 G N 1.618 110.436 108.800 0.029 0.000 2.272 77 G HA2 -0.265 3.699 3.960 0.007 0.000 0.280 77 G HA3 -0.265 3.699 3.960 0.007 0.000 0.280 77 G C 0.116 175.049 174.900 0.056 0.000 1.067 77 G CA 0.055 45.183 45.100 0.047 0.000 0.902 77 G HN 0.349 nan 8.290 nan 0.000 0.500 78 L N -1.042 120.240 121.223 0.099 0.000 3.096 78 L HA 0.433 4.777 4.340 0.007 0.000 0.272 78 L C 0.221 177.199 176.870 0.181 0.000 1.311 78 L CA -0.652 54.240 54.840 0.088 0.000 0.943 78 L CB 0.343 42.461 42.059 0.097 0.000 1.348 78 L HN 0.169 nan 8.230 nan 0.000 0.562 79 Y N 1.127 121.476 120.300 0.083 0.000 2.685 79 Y HA 0.530 5.084 4.550 0.007 0.000 0.257 79 Y C 0.828 176.753 175.900 0.042 0.000 1.053 79 Y CA -0.510 57.667 58.100 0.128 0.000 1.106 79 Y CB 0.850 39.411 38.460 0.170 0.000 1.193 79 Y HN 0.354 nan 8.280 nan 0.000 0.602 80 G N 1.359 110.259 108.800 0.167 0.000 2.758 80 G HA2 -0.263 3.701 3.960 0.007 0.000 0.686 80 G HA3 -0.263 3.701 3.960 0.007 0.000 0.686 80 G C 0.595 175.536 174.900 0.069 0.000 1.389 80 G CA -0.172 44.987 45.100 0.098 0.000 0.845 80 G HN 0.430 nan 8.290 nan 0.000 0.572 81 K N -0.435 119.990 120.400 0.041 0.000 2.361 81 K HA 0.296 4.620 4.320 0.007 0.000 0.196 81 K C 0.545 177.157 176.600 0.021 0.000 1.039 81 K CA 1.412 57.716 56.287 0.028 0.000 1.001 81 K CB 0.249 32.763 32.500 0.022 0.000 0.795 81 K HN 0.822 nan 8.250 nan 0.000 0.495 82 D N -0.973 119.440 120.400 0.022 0.000 2.759 82 D HA 0.027 4.671 4.640 0.007 0.000 0.321 82 D C 0.395 176.699 176.300 0.005 0.000 1.267 82 D CA -0.840 53.165 54.000 0.009 0.000 0.933 82 D CB 0.598 41.403 40.800 0.008 0.000 1.431 82 D HN -0.153 nan 8.370 nan 0.000 0.504 83 Q N -0.883 118.913 119.800 -0.006 0.000 2.124 83 Q HA -0.212 4.132 4.340 0.007 0.000 0.202 83 Q C 1.813 177.818 176.000 0.009 0.000 0.977 83 Q CA 1.609 57.405 55.803 -0.011 0.000 0.850 83 Q CB -0.022 28.707 28.738 -0.015 0.000 0.901 83 Q HN 0.586 nan 8.270 nan 0.000 0.429 84 Q N 0.764 120.572 119.800 0.013 0.000 2.050 84 Q HA -0.200 4.144 4.340 0.007 0.000 0.202 84 Q C 1.706 177.725 176.000 0.031 0.000 0.980 84 Q CA 1.282 57.096 55.803 0.019 0.000 0.840 84 Q CB 0.164 28.910 28.738 0.013 0.000 0.898 84 Q HN 0.352 nan 8.270 nan 0.000 0.424 85 E N -0.133 120.089 120.200 0.036 0.000 2.110 85 E HA -0.190 4.164 4.350 0.007 0.000 0.193 85 E C 1.930 178.584 176.600 0.089 0.000 0.988 85 E CA 0.797 57.225 56.400 0.048 0.000 0.804 85 E CB -0.114 29.613 29.700 0.045 0.000 0.745 85 E HN 0.485 nan 8.360 nan 0.000 0.458 86 A N 1.677 124.566 122.820 0.115 0.000 1.908 86 A HA -0.160 4.164 4.320 0.007 0.000 0.218 86 A C 2.416 180.138 177.584 0.231 0.000 1.181 86 A CA 1.849 54.023 52.037 0.229 0.000 0.627 86 A CB -0.578 18.439 19.000 0.029 0.000 0.818 86 A HN 0.295 nan 8.150 nan 0.000 0.445 87 A N -0.289 122.602 122.820 0.118 0.000 1.902 87 A HA -0.019 4.305 4.320 0.007 0.000 0.217 87 A C 2.159 179.791 177.584 0.080 0.000 1.181 87 A CA 1.455 53.551 52.037 0.099 0.000 0.623 87 A CB -0.584 18.448 19.000 0.054 0.000 0.818 87 A HN 0.482 nan 8.150 nan 0.000 0.443 88 L N -0.561 120.694 121.223 0.053 0.000 2.083 88 L HA -0.151 4.193 4.340 0.007 0.000 0.209 88 L C 2.503 179.371 176.870 -0.004 0.000 1.083 88 L CA 0.985 55.837 54.840 0.020 0.000 0.752 88 L CB -0.675 41.389 42.059 0.008 0.000 0.899 88 L HN 0.236 nan 8.230 nan 0.000 0.433 89 V N -0.158 119.750 119.914 -0.009 0.000 2.343 89 V HA -0.295 3.829 4.120 0.007 0.000 0.247 89 V C 2.160 178.167 176.094 -0.144 0.000 1.051 89 V CA 1.904 64.109 62.300 -0.158 0.000 1.036 89 V CB -0.488 31.197 31.823 -0.230 0.000 0.654 89 V HN 0.427 nan 8.190 nan 0.000 0.451 90 D N -0.663 119.775 120.400 0.062 0.000 2.117 90 D HA -0.203 4.441 4.640 0.007 0.000 0.197 90 D C 2.060 178.403 176.300 0.073 0.000 0.987 90 D CA 1.531 55.614 54.000 0.138 0.000 0.829 90 D CB -0.254 40.675 40.800 0.214 0.000 0.961 90 D HN 0.387 nan 8.370 nan 0.000 0.460 91 M N 0.278 119.907 119.600 0.047 0.000 2.108 91 M HA -0.176 4.308 4.480 0.007 0.000 0.261 91 M C 1.887 178.208 176.300 0.034 0.000 1.066 91 M CA 1.196 56.515 55.300 0.031 0.000 1.107 91 M CB 0.138 32.745 32.600 0.012 0.000 1.356 91 M HN -0.139 nan 8.290 nan 0.000 0.406 92 V N 0.618 120.543 119.914 0.019 0.000 2.307 92 V HA -0.276 3.848 4.120 0.007 0.000 0.245 92 V C 2.222 178.363 176.094 0.079 0.000 1.045 92 V CA 2.119 64.462 62.300 0.071 0.000 1.024 92 V CB -1.134 30.689 31.823 -0.000 0.000 0.651 92 V HN 0.613 nan 8.190 nan 0.000 0.449 93 N N 0.141 118.837 118.700 -0.007 0.000 2.166 93 N HA -0.207 4.537 4.740 0.007 0.000 0.186 93 N C 1.478 177.043 175.510 0.092 0.000 1.019 93 N CA 1.688 54.759 53.050 0.034 0.000 0.856 93 N CB -0.054 38.500 38.487 0.111 0.000 0.993 93 N HN 0.456 nan 8.380 nan 0.000 0.426 94 D N -0.185 120.272 120.400 0.095 0.000 2.178 94 D HA -0.070 4.574 4.640 0.007 0.000 0.202 94 D C 1.789 178.152 176.300 0.104 0.000 0.974 94 D CA 0.910 54.964 54.000 0.091 0.000 0.841 94 D CB -0.665 40.180 40.800 0.074 0.000 0.953 94 D HN 0.395 nan 8.370 nan 0.000 0.478 95 G N 0.585 109.465 108.800 0.135 0.000 2.402 95 G HA2 -0.176 3.788 3.960 0.007 0.000 0.216 95 G HA3 -0.176 3.788 3.960 0.007 0.000 0.216 95 G C 1.858 176.951 174.900 0.321 0.000 1.162 95 G CA 0.542 45.760 45.100 0.196 0.000 0.777 95 G HN 0.222 nan 8.290 nan 0.000 0.539 96 V N 0.977 121.040 119.914 0.249 0.000 2.343 96 V HA -0.165 3.959 4.120 0.007 0.000 0.247 96 V C 2.692 178.837 176.094 0.084 0.000 1.051 96 V CA 2.331 64.666 62.300 0.058 0.000 1.036 96 V CB -0.279 31.491 31.823 -0.089 0.000 0.654 96 V HN 0.500 nan 8.190 nan 0.000 0.451 97 E N 0.693 120.949 120.200 0.093 0.000 2.085 97 E HA -0.242 4.112 4.350 0.007 0.000 0.194 97 E C 1.755 178.422 176.600 0.113 0.000 0.994 97 E CA 1.810 58.267 56.400 0.094 0.000 0.801 97 E CB -0.420 29.329 29.700 0.081 0.000 0.743 97 E HN 0.586 nan 8.360 nan 0.000 0.453 98 D N -0.299 120.170 120.400 0.116 0.000 2.104 98 D HA -0.161 4.483 4.640 0.007 0.000 0.194 98 D C 1.840 178.228 176.300 0.146 0.000 0.994 98 D CA 1.120 55.187 54.000 0.113 0.000 0.830 98 D CB -0.377 40.477 40.800 0.090 0.000 0.959 98 D HN 0.232 nan 8.370 nan 0.000 0.452 99 L N 0.790 122.113 121.223 0.167 0.000 2.093 99 L HA -0.030 4.314 4.340 0.007 0.000 0.208 99 L C 2.195 179.241 176.870 0.295 0.000 1.085 99 L CA 1.448 56.410 54.840 0.205 0.000 0.755 99 L CB -0.415 41.740 42.059 0.159 0.000 0.904 99 L HN -0.119 nan 8.230 nan 0.000 0.435 100 R N -1.420 119.219 120.500 0.231 0.000 2.096 100 R HA -0.217 4.127 4.340 0.007 0.000 0.235 100 R C 2.526 179.011 176.300 0.308 0.000 1.127 100 R CA 1.788 58.046 56.100 0.264 0.000 0.968 100 R CB -0.852 29.545 30.300 0.161 0.000 0.861 100 R HN 0.578 nan 8.270 nan 0.000 0.440 101 C N 0.985 120.423 119.300 0.229 0.000 2.429 101 C HA -0.038 4.426 4.460 0.007 0.000 0.277 101 C C 2.298 177.425 174.990 0.229 0.000 1.262 101 C CA 1.033 60.169 59.018 0.198 0.000 1.733 101 C CB -0.582 27.242 27.740 0.140 0.000 2.010 101 C HN 0.485 nan 8.230 nan 0.000 0.483 102 K N -1.063 119.505 120.400 0.280 0.000 2.097 102 K HA -0.150 4.174 4.320 0.007 0.000 0.205 102 K C 1.931 178.776 176.600 0.407 0.000 1.050 102 K CA 1.751 58.243 56.287 0.342 0.000 0.938 102 K CB -0.481 32.245 32.500 0.377 0.000 0.718 102 K HN 0.720 nan 8.250 nan 0.000 0.442 103 Y N 1.819 122.310 120.300 0.318 0.000 2.145 103 Y HA -0.199 4.354 4.550 0.005 0.000 0.286 103 Y C 1.859 177.779 175.900 0.033 0.000 1.145 103 Y CA 1.386 59.552 58.100 0.110 0.000 1.148 103 Y CB -0.178 38.388 38.460 0.177 0.000 0.981 103 Y HN -0.084 nan 8.280 nan 0.000 0.507 104 I N -0.667 120.034 120.570 0.218 0.000 2.208 104 I HA -0.339 3.835 4.170 0.007 0.000 0.245 104 I C 2.804 179.003 176.117 0.136 0.000 1.097 104 I CA 1.692 63.112 61.300 0.200 0.000 1.363 104 I CB -0.670 37.503 38.000 0.288 0.000 1.051 104 I HN 0.276 nan 8.210 nan 0.000 0.413 105 S N 0.976 116.741 115.700 0.108 0.000 2.368 105 S HA -0.205 4.269 4.470 0.007 0.000 0.225 105 S C 2.015 176.623 174.600 0.014 0.000 1.030 105 S CA 1.523 59.775 58.200 0.085 0.000 0.999 105 S CB -0.335 62.926 63.200 0.102 0.000 0.844 105 S HN 0.354 nan 8.310 nan 0.000 0.459 106 L N 1.675 122.841 121.223 -0.095 0.000 1.994 106 L HA 0.000 4.344 4.340 0.007 0.000 0.208 106 L C 2.127 178.895 176.870 -0.169 0.000 1.071 106 L CA 1.752 56.476 54.840 -0.195 0.000 0.745 106 L CB -0.693 41.067 42.059 -0.499 0.000 0.892 106 L HN 0.288 nan 8.230 nan 0.000 0.431 107 I N -0.735 119.634 120.570 -0.335 0.000 2.118 107 I HA -0.331 3.843 4.170 0.007 0.000 0.241 107 I C 2.442 178.331 176.117 -0.378 0.000 1.070 107 I CA 1.909 62.962 61.300 -0.410 0.000 1.327 107 I CB -1.364 36.179 38.000 -0.763 0.000 1.034 107 I HN 0.329 nan 8.210 nan 0.000 0.405 108 Y N 0.358 120.585 120.300 -0.121 0.000 2.510 108 Y HA -0.047 4.506 4.550 0.007 0.000 0.273 108 Y C 2.348 178.220 175.900 -0.047 0.000 1.119 108 Y CA 1.158 59.209 58.100 -0.083 0.000 1.286 108 Y CB -0.126 38.293 38.460 -0.069 0.000 1.061 108 Y HN 0.312 nan 8.280 nan 0.000 0.542 109 T N -4.861 109.749 114.554 0.094 0.000 2.986 109 T HA 0.220 4.574 4.350 0.007 0.000 0.264 109 T C 0.454 175.178 174.700 0.041 0.000 0.964 109 T CA 0.169 62.308 62.100 0.066 0.000 0.895 109 T CB -0.067 68.841 68.868 0.066 0.000 1.163 109 T HN 0.069 nan 8.240 nan 0.000 0.517 110 N N -0.054 118.664 118.700 0.030 0.000 2.528 110 N HA 0.228 4.972 4.740 0.007 0.000 0.266 110 N C -0.200 175.313 175.510 0.004 0.000 1.528 110 N CA -0.444 52.618 53.050 0.020 0.000 0.959 110 N CB -0.179 38.316 38.487 0.014 0.000 1.430 110 N HN 0.218 nan 8.380 nan 0.000 0.511 111 Y N 0.833 121.067 120.300 -0.110 0.000 2.097 111 Y HA -0.177 4.386 4.550 0.021 0.000 0.282 111 Y C 2.246 178.093 175.900 -0.087 0.000 1.152 111 Y CA 2.454 60.471 58.100 -0.138 0.000 1.136 111 Y CB 0.132 38.489 38.460 -0.171 0.000 0.975 111 Y HN 0.332 nan 8.280 nan 0.000 0.498 112 E N 0.401 120.653 120.200 0.087 0.000 2.023 112 E HA -0.224 4.129 4.350 0.007 0.000 0.196 112 E C 2.099 178.671 176.600 -0.048 0.000 1.003 112 E CA 2.075 58.490 56.400 0.025 0.000 0.809 112 E CB -0.745 28.988 29.700 0.054 0.000 0.755 112 E HN 0.440 nan 8.360 nan 0.000 0.449 113 A N -0.738 122.065 122.820 -0.028 0.000 2.123 113 A HA 0.224 4.548 4.320 0.007 0.000 0.214 113 A C 2.130 179.692 177.584 -0.037 0.000 1.152 113 A CA 1.084 53.105 52.037 -0.026 0.000 0.728 113 A CB -0.356 18.641 19.000 -0.006 0.000 0.814 113 A HN 0.367 nan 8.150 nan 0.000 0.464 114 G N -0.856 107.907 108.800 -0.061 0.000 3.020 114 G HA2 0.051 4.015 3.960 0.007 0.000 0.217 114 G HA3 0.051 4.015 3.960 0.007 0.000 0.217 114 G C 1.315 176.176 174.900 -0.064 0.000 1.144 114 G CA 0.592 45.669 45.100 -0.039 0.000 0.760 114 G HN 0.484 nan 8.290 nan 0.000 0.548 115 K N 0.845 121.126 120.400 -0.198 0.000 2.057 115 K HA -0.113 4.211 4.320 0.007 0.000 0.207 115 K C 1.755 178.320 176.600 -0.059 0.000 1.049 115 K CA 1.566 57.706 56.287 -0.246 0.000 0.931 115 K CB -0.044 32.139 32.500 -0.528 0.000 0.714 115 K HN 0.070 nan 8.250 nan 0.000 0.440 116 D N 1.137 121.507 120.400 -0.050 0.000 2.104 116 D HA -0.169 4.475 4.640 0.007 0.000 0.194 116 D C 1.573 177.894 176.300 0.035 0.000 0.994 116 D CA 1.215 55.213 54.000 -0.003 0.000 0.830 116 D CB -0.247 40.546 40.800 -0.011 0.000 0.959 116 D HN 0.307 nan 8.370 nan 0.000 0.452 117 D N -0.288 120.137 120.400 0.040 0.000 2.117 117 D HA -0.162 4.482 4.640 0.007 0.000 0.197 117 D C 2.001 178.350 176.300 0.081 0.000 0.987 117 D CA 0.589 54.619 54.000 0.050 0.000 0.829 117 D CB -0.425 40.402 40.800 0.045 0.000 0.961 117 D HN 0.290 nan 8.370 nan 0.000 0.460 118 Y N 1.779 122.075 120.300 -0.006 0.000 2.181 118 Y HA -0.219 4.332 4.550 0.001 0.000 0.288 118 Y C 2.268 178.200 175.900 0.053 0.000 1.146 118 Y CA 1.124 59.239 58.100 0.026 0.000 1.164 118 Y CB -0.234 38.232 38.460 0.010 0.000 0.982 118 Y HN -0.228 nan 8.280 nan 0.000 0.515 119 V N 0.355 120.417 119.914 0.248 0.000 2.515 119 V HA -0.237 3.887 4.120 0.007 0.000 0.250 119 V C 2.247 178.390 176.094 0.082 0.000 1.058 119 V CA 2.076 64.487 62.300 0.183 0.000 1.064 119 V CB -0.599 31.309 31.823 0.143 0.000 0.675 119 V HN 0.209 nan 8.190 nan 0.000 0.461 120 K N 1.313 121.742 120.400 0.049 0.000 2.148 120 K HA 0.005 4.329 4.320 0.007 0.000 0.204 120 K C 1.890 178.490 176.600 0.000 0.000 1.050 120 K CA 1.590 57.892 56.287 0.025 0.000 0.942 120 K CB -0.474 32.037 32.500 0.018 0.000 0.724 120 K HN 0.400 nan 8.250 nan 0.000 0.446 121 A N -0.022 122.773 122.820 -0.041 0.000 2.178 121 A HA 0.087 4.411 4.320 0.007 0.000 0.211 121 A C 1.810 179.328 177.584 -0.110 0.000 1.157 121 A CA 0.407 52.396 52.037 -0.081 0.000 0.780 121 A CB -0.411 18.516 19.000 -0.120 0.000 0.828 121 A HN 0.302 nan 8.150 nan 0.000 0.476 122 L N 0.755 121.913 121.223 -0.109 0.000 2.043 122 L HA -0.075 4.269 4.340 0.007 0.000 0.212 122 L C -0.799 176.081 176.870 0.017 0.000 1.075 122 L CA 2.414 57.208 54.840 -0.078 0.000 0.752 122 L CB -1.137 40.955 42.059 0.054 0.000 0.891 122 L HN 0.153 nan 8.230 nan 0.000 0.432 123 P HA -0.115 nan 4.420 nan 0.000 0.215 123 P C 1.567 178.976 177.300 0.182 0.000 1.153 123 P CA 1.833 65.101 63.100 0.279 0.000 0.853 123 P CB -0.386 31.447 31.700 0.222 0.000 0.788 124 G N -0.639 108.197 108.800 0.061 0.000 2.471 124 G HA2 -0.213 3.751 3.960 0.007 0.000 0.219 124 G HA3 -0.213 3.751 3.960 0.007 0.000 0.219 124 G C 1.497 176.356 174.900 -0.069 0.000 1.125 124 G CA 0.479 45.581 45.100 0.003 0.000 0.775 124 G HN 0.237 nan 8.290 nan 0.000 0.548 125 Q N -0.364 119.382 119.800 -0.090 0.000 2.354 125 Q HA 0.238 4.582 4.340 0.007 0.000 0.203 125 Q C 2.533 178.454 176.000 -0.130 0.000 0.933 125 Q CA 0.316 56.049 55.803 -0.116 0.000 0.901 125 Q CB 0.127 28.794 28.738 -0.119 0.000 1.007 125 Q HN 0.493 nan 8.270 nan 0.000 0.495 126 L N 0.061 121.164 121.223 -0.200 0.000 2.307 126 L HA 0.036 4.380 4.340 0.007 0.000 0.211 126 L C 2.401 178.941 176.870 -0.550 0.000 1.099 126 L CA 0.343 54.992 54.840 -0.318 0.000 0.816 126 L CB -0.215 41.495 42.059 -0.582 0.000 0.952 126 L HN 0.102 nan 8.230 nan 0.000 0.455 127 K N 0.940 121.039 120.400 -0.503 0.000 2.089 127 K HA -0.206 4.118 4.320 0.007 0.000 0.210 127 K C -0.555 175.877 176.600 -0.281 0.000 1.048 127 K CA 1.749 57.860 56.287 -0.293 0.000 0.926 127 K CB -0.724 31.782 32.500 0.011 0.000 0.714 127 K HN 0.161 nan 8.250 nan 0.000 0.448 128 P HA -0.150 nan 4.420 nan 0.000 0.216 128 P C 0.739 177.729 177.300 -0.517 0.000 1.150 128 P CA 1.312 64.118 63.100 -0.490 0.000 0.837 128 P CB -0.033 31.253 31.700 -0.689 0.000 0.786 129 F N -0.404 119.408 119.950 -0.230 0.000 2.206 129 F HA -0.063 4.467 4.527 0.004 0.000 0.298 129 F C 2.440 178.091 175.800 -0.247 0.000 1.090 129 F CA 0.993 58.845 58.000 -0.247 0.000 1.323 129 F CB -1.234 37.598 39.000 -0.280 0.000 1.028 129 F HN -0.053 nan 8.300 nan 0.000 0.492 130 E N 0.342 120.475 120.200 -0.111 0.000 2.072 130 E HA -0.147 4.207 4.350 0.007 0.000 0.191 130 E C 2.048 178.623 176.600 -0.043 0.000 0.985 130 E CA 2.004 58.371 56.400 -0.054 0.000 0.801 130 E CB -0.473 29.264 29.700 0.061 0.000 0.750 130 E HN 0.223 nan 8.360 nan 0.000 0.452 131 T N 0.889 115.400 114.554 -0.071 0.000 2.708 131 T HA -0.117 4.237 4.350 0.007 0.000 0.266 131 T C 1.815 176.471 174.700 -0.073 0.000 1.037 131 T CA 1.369 63.430 62.100 -0.065 0.000 1.146 131 T CB -0.296 68.519 68.868 -0.089 0.000 0.865 131 T HN 0.124 nan 8.240 nan 0.000 0.435 132 L N 0.347 121.513 121.223 -0.096 0.000 2.042 132 L HA -0.082 4.262 4.340 0.007 0.000 0.210 132 L C 2.528 179.353 176.870 -0.075 0.000 1.076 132 L CA 1.188 55.980 54.840 -0.080 0.000 0.749 132 L CB -0.572 41.443 42.059 -0.072 0.000 0.893 132 L HN 0.260 nan 8.230 nan 0.000 0.432 133 L N -0.498 120.666 121.223 -0.097 0.000 2.046 133 L HA -0.216 4.128 4.340 0.007 0.000 0.208 133 L C 2.894 179.728 176.870 -0.061 0.000 1.077 133 L CA 1.650 56.425 54.840 -0.108 0.000 0.747 133 L CB -0.600 41.365 42.059 -0.157 0.000 0.896 133 L HN 0.427 nan 8.230 nan 0.000 0.432 134 S N -0.681 114.993 115.700 -0.044 0.000 2.419 134 S HA -0.249 4.225 4.470 0.007 0.000 0.235 134 S C 1.654 176.239 174.600 -0.026 0.000 1.019 134 S CA 1.083 59.267 58.200 -0.026 0.000 0.982 134 S CB -0.313 62.879 63.200 -0.014 0.000 0.789 134 S HN 0.548 nan 8.310 nan 0.000 0.490 135 Q N 0.866 120.647 119.800 -0.032 0.000 2.319 135 Q HA 0.278 4.622 4.340 0.007 0.000 0.202 135 Q C 0.144 176.131 176.000 -0.022 0.000 0.896 135 Q CA -0.068 55.720 55.803 -0.026 0.000 0.942 135 Q CB 0.017 28.737 28.738 -0.030 0.000 1.083 135 Q HN 0.666 nan 8.270 nan 0.000 0.510 136 N N 1.197 119.882 118.700 -0.025 0.000 2.776 136 N HA 0.051 4.795 4.740 0.007 0.000 0.245 136 N C -0.915 174.584 175.510 -0.017 0.000 1.121 136 N CA 0.007 53.047 53.050 -0.016 0.000 0.852 136 N CB 0.327 38.806 38.487 -0.014 0.000 1.142 136 N HN 0.066 nan 8.380 nan 0.000 0.514 137 Q N 1.511 121.304 119.800 -0.012 0.000 2.451 137 Q HA -0.206 4.138 4.340 0.007 0.000 0.305 137 Q C 0.768 176.755 176.000 -0.022 0.000 1.345 137 Q CA 0.709 56.503 55.803 -0.015 0.000 0.854 137 Q CB -1.552 27.178 28.738 -0.013 0.000 1.162 137 Q HN 1.030 nan 8.270 nan 0.000 0.440 138 G N -1.369 107.419 108.800 -0.020 0.000 2.180 138 G HA2 -0.244 3.720 3.960 0.007 0.000 0.263 138 G HA3 -0.244 3.720 3.960 0.007 0.000 0.263 138 G C 0.778 175.664 174.900 -0.025 0.000 0.989 138 G CA 0.903 45.992 45.100 -0.020 0.000 0.692 138 G HN 1.704 nan 8.290 nan 0.000 0.526 139 G N -1.411 107.369 108.800 -0.035 0.000 2.147 139 G HA2 -0.242 3.722 3.960 0.007 0.000 0.244 139 G HA3 -0.242 3.722 3.960 0.007 0.000 0.244 139 G C 0.808 175.684 174.900 -0.040 0.000 1.005 139 G CA 1.287 46.360 45.100 -0.044 0.000 0.713 139 G HN 0.929 nan 8.290 nan 0.000 0.515 140 K N 0.010 120.377 120.400 -0.055 0.000 2.393 140 K HA 0.244 4.568 4.320 0.007 0.000 0.193 140 K C 2.197 178.699 176.600 -0.164 0.000 1.026 140 K CA 1.338 57.577 56.287 -0.079 0.000 1.064 140 K CB 0.132 32.595 32.500 -0.062 0.000 0.833 140 K HN 0.712 nan 8.250 nan 0.000 0.521 141 T N -3.030 111.401 114.554 -0.205 0.000 2.709 141 T HA 0.399 4.753 4.350 0.007 0.000 0.174 141 T C 0.175 174.454 174.700 -0.702 0.000 0.774 141 T CA -0.351 61.464 62.100 -0.475 0.000 1.309 141 T CB -0.050 68.671 68.868 -0.244 0.000 2.586 141 T HN -0.151 nan 8.240 nan 0.000 0.401 142 F N -0.787 119.199 119.950 0.059 0.000 2.661 142 F HA 0.668 5.198 4.527 0.006 0.000 0.347 142 F C 1.157 176.971 175.800 0.023 0.000 1.086 142 F CA -1.519 56.538 58.000 0.096 0.000 1.016 142 F CB 0.832 39.840 39.000 0.013 0.000 1.368 142 F HN 0.173 nan 8.300 nan 0.000 0.505 143 I N 0.417 121.111 120.570 0.206 0.000 2.394 143 I HA 0.026 4.200 4.170 0.007 0.000 0.251 143 I C -0.033 176.086 176.117 0.002 0.000 1.136 143 I CA 1.299 62.587 61.300 -0.019 0.000 1.425 143 I CB 0.054 38.008 38.000 -0.077 0.000 1.079 143 I HN 0.094 nan 8.210 nan 0.000 0.425 144 V N 0.950 120.888 119.914 0.040 0.000 2.569 144 V HA 0.710 4.834 4.120 0.007 0.000 0.301 144 V C 0.350 176.479 176.094 0.058 0.000 1.044 144 V CA -0.339 61.971 62.300 0.018 0.000 0.874 144 V CB 0.564 32.368 31.823 -0.031 0.000 1.002 144 V HN 0.581 nan 8.190 nan 0.000 0.424 145 G N 5.145 113.981 108.800 0.059 0.000 2.645 145 G HA2 -0.217 3.747 3.960 0.007 0.000 0.246 145 G HA3 -0.217 3.747 3.960 0.007 0.000 0.246 145 G C 0.021 175.011 174.900 0.150 0.000 1.322 145 G CA 0.517 45.662 45.100 0.076 0.000 0.898 145 G HN 1.181 nan 8.290 nan 0.000 0.573 146 D N -0.272 120.219 120.400 0.151 0.000 2.424 146 D HA 0.351 4.995 4.640 0.007 0.000 0.220 146 D C 0.752 177.246 176.300 0.323 0.000 1.150 146 D CA 0.380 54.523 54.000 0.238 0.000 0.831 146 D CB 0.341 41.220 40.800 0.132 0.000 0.981 146 D HN 0.705 nan 8.370 nan 0.000 0.500 147 Q N 0.048 119.926 119.800 0.130 0.000 2.397 147 Q HA 0.406 4.750 4.340 0.007 0.000 0.275 147 Q C -0.766 174.760 176.000 -0.791 0.000 1.090 147 Q CA -1.053 54.603 55.803 -0.244 0.000 0.809 147 Q CB 2.932 31.594 28.738 -0.128 0.000 1.362 147 Q HN 0.198 nan 8.270 nan 0.000 0.431 148 I N 1.744 121.464 120.570 -1.417 0.000 2.754 148 I HA 0.073 4.247 4.170 0.007 0.000 0.285 148 I C -0.202 175.610 176.117 -0.507 0.000 1.166 148 I CA 0.678 61.227 61.300 -1.252 0.000 1.417 148 I CB 0.528 37.921 38.000 -1.011 0.000 1.382 148 I HN 0.794 nan 8.210 nan 0.000 0.588 149 S N 5.062 120.529 115.700 -0.388 0.000 2.667 149 S HA 0.350 4.824 4.470 0.007 0.000 0.292 149 S C 0.512 175.004 174.600 -0.180 0.000 1.126 149 S CA -0.678 57.373 58.200 -0.249 0.000 0.881 149 S CB 1.169 64.166 63.200 -0.339 0.000 1.132 149 S HN 0.650 nan 8.310 nan 0.000 0.492 150 F N 0.186 120.077 119.950 -0.098 0.000 2.269 150 F HA 0.214 4.745 4.527 0.006 0.000 0.301 150 F C 2.149 177.924 175.800 -0.041 0.000 1.082 150 F CA 0.760 58.749 58.000 -0.018 0.000 1.360 150 F CB -1.032 37.859 39.000 -0.181 0.000 1.041 150 F HN 0.645 nan 8.300 nan 0.000 0.512 151 A N 0.671 123.022 122.820 -0.781 0.000 1.969 151 A HA -0.145 4.179 4.320 0.007 0.000 0.218 151 A C 2.026 179.479 177.584 -0.218 0.000 1.169 151 A CA 1.657 53.398 52.037 -0.494 0.000 0.635 151 A CB -0.920 17.727 19.000 -0.588 0.000 0.810 151 A HN 0.472 nan 8.150 nan 0.000 0.445 152 D N -1.063 119.201 120.400 -0.225 0.000 2.117 152 D HA -0.163 4.481 4.640 0.007 0.000 0.197 152 D C 1.630 177.815 176.300 -0.192 0.000 0.987 152 D CA 1.487 55.398 54.000 -0.148 0.000 0.829 152 D CB -0.262 40.379 40.800 -0.265 0.000 0.961 152 D HN 0.600 nan 8.370 nan 0.000 0.460 153 Y N 1.317 121.584 120.300 -0.055 0.000 2.181 153 Y HA -0.113 4.441 4.550 0.006 0.000 0.288 153 Y C 2.240 178.114 175.900 -0.043 0.000 1.146 153 Y CA 0.861 58.928 58.100 -0.056 0.000 1.164 153 Y CB -0.721 37.694 38.460 -0.076 0.000 0.982 153 Y HN 0.024 nan 8.280 nan 0.000 0.515 154 N N -0.091 118.667 118.700 0.096 0.000 2.106 154 N HA -0.189 4.555 4.740 0.007 0.000 0.188 154 N C 1.885 177.373 175.510 -0.038 0.000 1.029 154 N CA 0.849 53.919 53.050 0.033 0.000 0.848 154 N CB -0.184 38.323 38.487 0.033 0.000 1.007 154 N HN 0.193 nan 8.380 nan 0.000 0.423 155 L N 1.299 122.468 121.223 -0.089 0.000 2.046 155 L HA -0.092 4.252 4.340 0.007 0.000 0.208 155 L C 2.105 178.937 176.870 -0.063 0.000 1.077 155 L CA 1.263 55.995 54.840 -0.180 0.000 0.747 155 L CB -0.934 41.002 42.059 -0.205 0.000 0.896 155 L HN 0.253 nan 8.230 nan 0.000 0.432 156 L N -0.114 121.119 121.223 0.016 0.000 2.012 156 L HA -0.251 4.093 4.340 0.007 0.000 0.210 156 L C 2.172 179.056 176.870 0.023 0.000 1.073 156 L CA 2.400 57.246 54.840 0.010 0.000 0.748 156 L CB -1.030 40.992 42.059 -0.062 0.000 0.891 156 L HN 0.529 nan 8.230 nan 0.000 0.431 157 D N -1.146 119.277 120.400 0.038 0.000 2.117 157 D HA -0.244 4.400 4.640 0.007 0.000 0.197 157 D C 2.175 178.484 176.300 0.015 0.000 0.987 157 D CA 1.419 55.454 54.000 0.058 0.000 0.829 157 D CB -0.168 40.677 40.800 0.075 0.000 0.961 157 D HN 0.320 nan 8.370 nan 0.000 0.460 158 L N 0.120 121.329 121.223 -0.023 0.000 2.042 158 L HA -0.121 4.223 4.340 0.007 0.000 0.210 158 L C 2.113 179.024 176.870 0.067 0.000 1.076 158 L CA 1.556 56.384 54.840 -0.019 0.000 0.749 158 L CB -0.408 41.571 42.059 -0.133 0.000 0.893 158 L HN 0.202 nan 8.230 nan 0.000 0.432 159 L N -1.541 119.683 121.223 0.002 0.000 2.056 159 L HA -0.204 4.140 4.340 0.007 0.000 0.207 159 L C 2.485 179.412 176.870 0.095 0.000 1.078 159 L CA 1.046 55.912 54.840 0.044 0.000 0.749 159 L CB -0.560 41.520 42.059 0.035 0.000 0.901 159 L HN 0.297 nan 8.230 nan 0.000 0.433 160 L N 0.256 121.522 121.223 0.072 0.000 2.046 160 L HA -0.217 4.127 4.340 0.007 0.000 0.208 160 L C 2.573 179.482 176.870 0.065 0.000 1.077 160 L CA 1.514 56.401 54.840 0.079 0.000 0.747 160 L CB -0.505 41.612 42.059 0.096 0.000 0.896 160 L HN 0.348 nan 8.230 nan 0.000 0.432 161 I N -3.580 116.995 120.570 0.008 0.000 2.546 161 I HA -0.215 3.959 4.170 0.007 0.000 0.255 161 I C 2.117 178.170 176.117 -0.108 0.000 1.163 161 I CA 1.385 62.630 61.300 -0.091 0.000 1.457 161 I CB -0.599 37.218 38.000 -0.305 0.000 1.092 161 I HN 0.184 nan 8.210 nan 0.000 0.434 162 H N 1.269 120.328 119.070 -0.019 0.000 2.470 162 H HA 0.049 4.606 4.556 0.002 0.000 0.289 162 H C 1.989 177.384 175.328 0.112 0.000 1.033 162 H CA 1.284 57.384 56.048 0.087 0.000 1.331 162 H CB 0.100 29.916 29.762 0.089 0.000 1.414 162 H HN 0.459 nan 8.280 nan 0.000 0.545 163 E N -0.147 120.157 120.200 0.172 0.000 2.152 163 E HA -0.099 4.255 4.350 0.007 0.000 0.192 163 E C 1.904 178.569 176.600 0.108 0.000 0.983 163 E CA 0.931 57.413 56.400 0.136 0.000 0.818 163 E CB 0.227 29.993 29.700 0.110 0.000 0.758 163 E HN 0.249 nan 8.360 nan 0.000 0.467 164 V N 1.149 121.118 119.914 0.091 0.000 2.488 164 V HA -0.189 3.935 4.120 0.007 0.000 0.246 164 V C 2.170 178.319 176.094 0.093 0.000 1.046 164 V CA 1.017 63.363 62.300 0.077 0.000 1.053 164 V CB -0.193 31.666 31.823 0.060 0.000 0.679 164 V HN 0.207 nan 8.190 nan 0.000 0.458 165 L N 0.572 121.861 121.223 0.111 0.000 2.072 165 L HA 0.230 4.574 4.340 0.007 0.000 0.205 165 L C 1.305 178.254 176.870 0.132 0.000 1.079 165 L CA 2.039 56.958 54.840 0.132 0.000 0.752 165 L CB -0.311 41.833 42.059 0.140 0.000 0.906 165 L HN 0.213 nan 8.230 nan 0.000 0.436 166 A N -0.277 122.637 122.820 0.156 0.000 3.030 166 A HA 0.590 4.914 4.320 0.007 0.000 0.335 166 A C -2.526 175.137 177.584 0.131 0.000 1.089 166 A CA -1.203 50.924 52.037 0.149 0.000 0.807 166 A CB -0.367 18.753 19.000 0.199 0.000 1.099 166 A HN 0.096 nan 8.150 nan 0.000 0.474 167 P HA 0.203 nan 4.420 nan 0.000 0.260 167 P C 1.209 178.559 177.300 0.083 0.000 1.172 167 P CA 2.381 65.533 63.100 0.086 0.000 0.760 167 P CB 0.619 32.359 31.700 0.067 0.000 0.773 168 G N 2.567 111.418 108.800 0.085 0.000 2.176 168 G HA2 -0.363 3.601 3.960 0.007 0.000 0.253 168 G HA3 -0.363 3.601 3.960 0.007 0.000 0.253 168 G C 1.134 176.091 174.900 0.096 0.000 0.979 168 G CA 0.141 45.287 45.100 0.076 0.000 0.641 168 G HN 0.698 nan 8.290 nan 0.000 0.530 169 C N -0.431 118.949 119.300 0.134 0.000 2.419 169 C HA 0.362 4.826 4.460 0.007 0.000 0.283 169 C C 2.372 177.508 174.990 0.243 0.000 1.373 169 C CA 1.108 60.234 59.018 0.180 0.000 1.781 169 C CB -1.148 26.722 27.740 0.216 0.000 1.886 169 C HN 0.454 nan 8.230 nan 0.000 0.520 170 L N 0.961 122.310 121.223 0.210 0.000 2.592 170 L HA 0.101 4.445 4.340 0.007 0.000 0.227 170 L C 1.620 178.582 176.870 0.153 0.000 1.127 170 L CA 0.412 55.410 54.840 0.263 0.000 0.884 170 L CB -0.546 41.631 42.059 0.197 0.000 1.065 170 L HN 0.261 nan 8.230 nan 0.000 0.457 171 D N 1.099 121.540 120.400 0.068 0.000 2.264 171 D HA -0.091 4.553 4.640 0.007 0.000 0.208 171 D C 1.992 178.232 176.300 -0.100 0.000 0.966 171 D CA 1.018 55.017 54.000 -0.001 0.000 0.864 171 D CB 0.367 41.165 40.800 -0.004 0.000 0.933 171 D HN 0.303 nan 8.370 nan 0.000 0.499 172 A N -0.385 122.291 122.820 -0.240 0.000 2.218 172 A HA 0.112 4.436 4.320 0.007 0.000 0.209 172 A C 0.096 177.151 177.584 -0.882 0.000 1.168 172 A CA -0.004 51.680 52.037 -0.588 0.000 0.804 172 A CB -0.093 18.422 19.000 -0.809 0.000 0.834 172 A HN 0.035 nan 8.150 nan 0.000 0.482 173 F N -0.915 119.043 119.950 0.013 0.000 2.691 173 F HA 0.369 4.896 4.527 0.000 0.000 0.371 173 F C -2.148 173.660 175.800 0.013 0.000 1.159 173 F CA -2.356 55.650 58.000 0.010 0.000 1.174 173 F CB 1.441 40.450 39.000 0.016 0.000 1.419 173 F HN -0.045 nan 8.300 nan 0.000 0.514 174 P HA -0.170 nan 4.420 nan 0.000 0.216 174 P C 1.829 179.181 177.300 0.086 0.000 1.153 174 P CA 1.551 64.693 63.100 0.071 0.000 0.858 174 P CB 0.386 32.105 31.700 0.031 0.000 0.789 175 L N -1.735 119.541 121.223 0.089 0.000 2.056 175 L HA -0.136 4.208 4.340 0.007 0.000 0.207 175 L C 2.519 179.439 176.870 0.082 0.000 1.078 175 L CA 1.253 56.130 54.840 0.062 0.000 0.749 175 L CB -1.030 41.044 42.059 0.024 0.000 0.901 175 L HN -0.042 nan 8.230 nan 0.000 0.433 176 L N -0.864 120.417 121.223 0.097 0.000 2.083 176 L HA -0.206 4.138 4.340 0.007 0.000 0.209 176 L C 2.886 179.864 176.870 0.180 0.000 1.083 176 L CA 1.208 56.109 54.840 0.102 0.000 0.752 176 L CB -0.462 41.637 42.059 0.066 0.000 0.899 176 L HN 0.259 nan 8.230 nan 0.000 0.433 177 S N -0.240 115.553 115.700 0.156 0.000 2.356 177 S HA -0.191 4.283 4.470 0.007 0.000 0.223 177 S C 2.117 176.778 174.600 0.101 0.000 1.032 177 S CA 1.348 59.623 58.200 0.124 0.000 1.005 177 S CB -0.091 63.171 63.200 0.103 0.000 0.867 177 S HN 0.443 nan 8.310 nan 0.000 0.449 178 A N -0.111 122.765 122.820 0.094 0.000 1.969 178 A HA -0.021 4.303 4.320 0.007 0.000 0.218 178 A C 1.995 179.627 177.584 0.080 0.000 1.169 178 A CA 1.574 53.650 52.037 0.065 0.000 0.635 178 A CB -1.090 17.939 19.000 0.047 0.000 0.810 178 A HN 0.776 nan 8.150 nan 0.000 0.445 179 Y N 0.690 120.972 120.300 -0.030 0.000 2.145 179 Y HA -0.200 4.354 4.550 0.006 0.000 0.286 179 Y C 2.282 178.156 175.900 -0.042 0.000 1.145 179 Y CA 2.069 60.137 58.100 -0.053 0.000 1.148 179 Y CB -0.410 38.021 38.460 -0.049 0.000 0.981 179 Y HN 0.061 nan 8.280 nan 0.000 0.507 180 V N 0.238 120.172 119.914 0.033 0.000 2.343 180 V HA -0.276 3.848 4.120 0.007 0.000 0.247 180 V C 2.611 178.653 176.094 -0.087 0.000 1.051 180 V CA 1.994 64.252 62.300 -0.071 0.000 1.036 180 V CB -1.575 30.271 31.823 0.038 0.000 0.654 180 V HN 0.643 nan 8.190 nan 0.000 0.451 181 G N -0.576 108.203 108.800 -0.035 0.000 2.418 181 G HA2 -0.283 3.681 3.960 0.007 0.000 0.217 181 G HA3 -0.283 3.681 3.960 0.007 0.000 0.217 181 G C 1.715 176.578 174.900 -0.062 0.000 1.158 181 G CA 0.927 46.007 45.100 -0.033 0.000 0.771 181 G HN 0.441 nan 8.290 nan 0.000 0.545 182 R N -0.119 120.328 120.500 -0.088 0.000 2.062 182 R HA 0.096 4.440 4.340 0.007 0.000 0.231 182 R C 2.569 178.787 176.300 -0.138 0.000 1.136 182 R CA 1.045 57.080 56.100 -0.108 0.000 0.948 182 R CB -0.375 29.850 30.300 -0.125 0.000 0.845 182 R HN 0.360 nan 8.270 nan 0.000 0.430 183 L N 0.121 121.204 121.223 -0.234 0.000 2.093 183 L HA -0.110 4.234 4.340 0.007 0.000 0.208 183 L C 2.343 179.142 176.870 -0.117 0.000 1.085 183 L CA 1.200 55.909 54.840 -0.218 0.000 0.755 183 L CB -0.330 41.480 42.059 -0.415 0.000 0.904 183 L HN 0.235 nan 8.230 nan 0.000 0.435 184 S N 0.011 115.646 115.700 -0.109 0.000 2.474 184 S HA -0.065 4.409 4.470 0.007 0.000 0.235 184 S C 1.926 176.507 174.600 -0.031 0.000 0.997 184 S CA 0.993 59.159 58.200 -0.057 0.000 0.949 184 S CB -0.093 63.077 63.200 -0.049 0.000 0.766 184 S HN 0.482 nan 8.310 nan 0.000 0.517 185 A N 1.102 123.901 122.820 -0.034 0.000 2.218 185 A HA 0.183 4.507 4.320 0.007 0.000 0.209 185 A C 0.855 178.438 177.584 -0.001 0.000 1.168 185 A CA -0.161 51.867 52.037 -0.016 0.000 0.804 185 A CB -0.060 18.928 19.000 -0.021 0.000 0.834 185 A HN 0.331 nan 8.150 nan 0.000 0.482 186 R N 0.645 121.148 120.500 0.004 0.000 2.480 186 R HA 0.119 4.463 4.340 0.007 0.000 0.303 186 R C -1.754 174.568 176.300 0.037 0.000 0.985 186 R CA -1.142 54.975 56.100 0.029 0.000 1.051 186 R CB 0.074 30.403 30.300 0.048 0.000 0.935 186 R HN 0.153 nan 8.270 nan 0.000 0.410 187 P HA -0.312 nan 4.420 nan 0.000 0.216 187 P C 0.467 177.799 177.300 0.053 0.000 1.167 187 P CA 1.690 64.814 63.100 0.039 0.000 0.933 187 P CB 0.190 31.911 31.700 0.036 0.000 0.793 188 K N -1.474 118.963 120.400 0.061 0.000 2.097 188 K HA -0.129 4.195 4.320 0.007 0.000 0.206 188 K C 2.034 178.698 176.600 0.107 0.000 1.049 188 K CA 1.029 57.363 56.287 0.077 0.000 0.933 188 K CB -0.829 31.710 32.500 0.065 0.000 0.717 188 K HN 0.050 nan 8.250 nan 0.000 0.442 189 L N 1.985 123.266 121.223 0.098 0.000 2.056 189 L HA -0.122 4.222 4.340 0.007 0.000 0.207 189 L C 2.222 179.153 176.870 0.102 0.000 1.078 189 L CA 1.759 56.672 54.840 0.122 0.000 0.749 189 L CB -0.425 41.699 42.059 0.107 0.000 0.901 189 L HN 0.016 nan 8.230 nan 0.000 0.433 190 K N -0.600 119.834 120.400 0.057 0.000 2.032 190 K HA -0.195 4.129 4.320 0.007 0.000 0.209 190 K C 1.976 178.592 176.600 0.028 0.000 1.048 190 K CA 1.543 57.844 56.287 0.024 0.000 0.927 190 K CB -0.247 32.264 32.500 0.018 0.000 0.712 190 K HN 0.416 nan 8.250 nan 0.000 0.441 191 A N 0.687 123.544 122.820 0.062 0.000 1.902 191 A HA -0.163 4.161 4.320 0.007 0.000 0.217 191 A C 2.012 179.648 177.584 0.086 0.000 1.181 191 A CA 1.411 53.488 52.037 0.066 0.000 0.623 191 A CB -0.834 18.213 19.000 0.080 0.000 0.818 191 A HN 0.536 nan 8.150 nan 0.000 0.443 192 F N 0.697 120.640 119.950 -0.012 0.000 2.102 192 F HA -0.129 4.402 4.527 0.006 0.000 0.298 192 F C 1.875 177.621 175.800 -0.089 0.000 1.105 192 F CA 1.702 59.698 58.000 -0.007 0.000 1.239 192 F CB -0.402 38.608 39.000 0.016 0.000 0.991 192 F HN 0.129 nan 8.300 nan 0.000 0.474 193 L N -0.152 120.891 121.223 -0.300 0.000 2.187 193 L HA -0.184 4.160 4.340 0.007 0.000 0.213 193 L C 2.435 179.142 176.870 -0.271 0.000 1.100 193 L CA 1.117 55.597 54.840 -0.601 0.000 0.765 193 L CB -0.953 40.879 42.059 -0.378 0.000 0.904 193 L HN 0.304 nan 8.230 nan 0.000 0.437 194 A N -0.863 121.877 122.820 -0.133 0.000 2.238 194 A HA 0.077 4.401 4.320 0.007 0.000 0.210 194 A C 1.279 178.842 177.584 -0.036 0.000 1.179 194 A CA 0.303 52.313 52.037 -0.045 0.000 0.827 194 A CB -0.130 18.858 19.000 -0.020 0.000 0.856 194 A HN 0.390 nan 8.150 nan 0.000 0.488 195 S N -0.273 115.378 115.700 -0.082 0.000 2.592 195 S HA 0.340 4.814 4.470 0.007 0.000 0.271 195 S C -1.770 172.806 174.600 -0.041 0.000 1.326 195 S CA -0.847 57.321 58.200 -0.055 0.000 1.024 195 S CB 0.928 64.097 63.200 -0.052 0.000 0.921 195 S HN 0.033 nan 8.310 nan 0.000 0.527 196 P HA -0.095 nan 4.420 nan 0.000 0.218 196 P C 1.319 178.613 177.300 -0.009 0.000 1.148 196 P CA 1.100 64.195 63.100 -0.009 0.000 0.822 196 P CB 0.037 31.735 31.700 -0.004 0.000 0.784 197 E N -1.908 118.288 120.200 -0.007 0.000 2.160 197 E HA -0.240 4.114 4.350 0.007 0.000 0.195 197 E C 1.650 178.265 176.600 0.025 0.000 0.991 197 E CA 1.051 57.470 56.400 0.032 0.000 0.810 197 E CB -0.254 29.498 29.700 0.085 0.000 0.742 197 E HN 0.285 nan 8.360 nan 0.000 0.466 198 Y N -0.731 119.412 120.300 -0.261 0.000 2.382 198 Y HA 0.007 4.561 4.550 0.006 0.000 0.292 198 Y C 1.959 177.775 175.900 -0.140 0.000 1.151 198 Y CA 0.644 58.569 58.100 -0.291 0.000 1.198 198 Y CB -0.019 38.030 38.460 -0.684 0.000 1.195 198 Y HN -0.159 nan 8.280 nan 0.000 0.530 199 V N 1.482 121.408 119.914 0.020 0.000 2.407 199 V HA -0.288 3.836 4.120 0.007 0.000 0.248 199 V C 1.216 177.263 176.094 -0.078 0.000 1.055 199 V CA 2.100 64.387 62.300 -0.021 0.000 1.049 199 V CB -0.677 31.169 31.823 0.037 0.000 0.662 199 V HN 0.452 nan 8.190 nan 0.000 0.455 200 N N -0.053 118.613 118.700 -0.057 0.000 2.449 200 N HA 0.117 4.861 4.740 0.007 0.000 0.191 200 N C -0.100 175.376 175.510 -0.057 0.000 1.161 200 N CA 0.214 53.236 53.050 -0.046 0.000 0.863 200 N CB 0.092 38.566 38.487 -0.022 0.000 0.980 200 N HN 0.290 nan 8.380 nan 0.000 0.458 201 L N 1.974 123.138 121.223 -0.098 0.000 2.317 201 L HA 0.470 4.814 4.340 0.007 0.000 0.281 201 L C -2.068 174.731 176.870 -0.119 0.000 1.024 201 L CA -2.222 52.567 54.840 -0.085 0.000 0.810 201 L CB 1.591 43.606 42.059 -0.073 0.000 1.240 201 L HN -0.062 nan 8.230 nan 0.000 0.427 202 P HA 0.252 nan 4.420 nan 0.000 0.276 202 P C 1.027 178.285 177.300 -0.070 0.000 1.244 202 P CA -0.307 62.744 63.100 -0.081 0.000 0.801 202 P CB 1.236 32.896 31.700 -0.067 0.000 1.006 203 I N 0.622 121.154 120.570 -0.063 0.000 2.179 203 I HA -0.230 3.944 4.170 0.007 0.000 0.242 203 I C 0.966 177.109 176.117 0.043 0.000 1.088 203 I CA 1.694 62.985 61.300 -0.016 0.000 1.357 203 I CB -0.436 37.571 38.000 0.011 0.000 1.051 203 I HN 0.458 nan 8.210 nan 0.000 0.409 204 N N -0.959 117.739 118.700 -0.002 0.000 2.653 204 N HA 0.405 5.149 4.740 0.007 0.000 0.294 204 N C 0.534 176.031 175.510 -0.021 0.000 1.305 204 N CA -0.173 52.884 53.050 0.011 0.000 0.827 204 N CB 1.091 39.474 38.487 -0.173 0.000 1.415 204 N HN -0.038 nan 8.380 nan 0.000 0.546 205 G N -0.743 108.087 108.800 0.050 0.000 3.088 205 G HA2 -0.074 3.890 3.960 0.007 0.000 0.217 205 G HA3 -0.074 3.890 3.960 0.007 0.000 0.217 205 G C 0.359 175.235 174.900 -0.040 0.000 1.159 205 G CA -0.034 45.056 45.100 -0.016 0.000 0.760 205 G HN 0.660 nan 8.290 nan 0.000 0.550 206 N N -0.446 118.191 118.700 -0.106 0.000 2.204 206 N HA 0.200 4.944 4.740 0.007 0.000 0.219 206 N C 1.374 176.766 175.510 -0.197 0.000 1.151 206 N CA 0.160 53.126 53.050 -0.140 0.000 0.867 206 N CB 0.135 38.522 38.487 -0.167 0.000 1.043 206 N HN 0.273 nan 8.380 nan 0.000 0.516 207 G N 0.215 108.899 108.800 -0.192 0.000 2.162 207 G HA2 -0.309 3.655 3.960 0.007 0.000 0.260 207 G HA3 -0.309 3.655 3.960 0.007 0.000 0.260 207 G C -0.324 174.416 174.900 -0.267 0.000 0.976 207 G CA 0.435 45.422 45.100 -0.189 0.000 0.655 207 G HN 0.496 nan 8.290 nan 0.000 0.533 208 K N 0.298 120.469 120.400 -0.381 0.000 2.156 208 K HA 0.664 4.988 4.320 0.007 0.000 0.254 208 K C 0.411 176.756 176.600 -0.425 0.000 0.950 208 K CA -0.368 55.585 56.287 -0.556 0.000 0.849 208 K CB 1.375 33.364 32.500 -0.852 0.000 1.100 208 K HN 0.649 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.588 119.800 -0.354 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 209 Q CA 0.000 55.740 55.803 -0.105 0.000 1.022 209 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481