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 3dgq_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 0.000 176.270 176.300 -0.050 0.000 1.140 0 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 0 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 1 P HA 0.358 nan 4.420 nan 0.000 0.269 1 P C -1.976 175.263 177.300 -0.103 0.000 1.209 1 P CA -0.589 62.486 63.100 -0.042 0.000 0.776 1 P CB 0.016 31.730 31.700 0.025 0.000 0.876 2 P HA -0.004 nan 4.420 nan 0.000 0.240 2 P C -0.501 176.565 177.300 -0.391 0.000 1.190 2 P CA 0.811 63.706 63.100 -0.342 0.000 0.781 2 P CB 0.250 31.645 31.700 -0.508 0.000 0.931 3 Y N -0.125 120.141 120.300 -0.057 0.000 2.360 3 Y HA 0.520 5.074 4.550 0.007 0.000 0.337 3 Y C 0.708 176.496 175.900 -0.187 0.000 1.039 3 Y CA -0.653 57.316 58.100 -0.219 0.000 1.109 3 Y CB 1.227 39.659 38.460 -0.046 0.000 1.201 3 Y HN -0.336 nan 8.280 nan 0.000 0.458 4 T N 2.806 117.200 114.554 -0.268 0.000 2.881 4 T HA 0.522 4.876 4.350 0.006 0.000 0.290 4 T C -0.999 173.571 174.700 -0.216 0.000 1.000 4 T CA -0.678 61.344 62.100 -0.130 0.000 0.978 4 T CB 1.311 70.112 68.868 -0.113 0.000 0.997 4 T HN 0.285 nan 8.240 nan 0.000 0.443 5 V N 3.702 123.666 119.914 0.085 0.000 2.398 5 V HA 0.471 4.595 4.120 0.006 0.000 0.286 5 V C -0.225 175.938 176.094 0.116 0.000 1.026 5 V CA -0.691 61.696 62.300 0.144 0.000 0.868 5 V CB 1.630 33.589 31.823 0.226 0.000 0.982 5 V HN 0.728 nan 8.190 nan 0.000 0.443 6 V N 6.267 126.222 119.914 0.068 0.000 2.334 6 V HA 0.596 4.720 4.120 0.006 0.000 0.281 6 V C -0.793 175.339 176.094 0.063 0.000 1.016 6 V CA -0.468 61.861 62.300 0.048 0.000 0.832 6 V CB 0.983 32.814 31.823 0.014 0.000 0.999 6 V HN 0.778 nan 8.190 nan 0.000 0.439 7 Y N 4.316 124.503 120.300 -0.190 0.000 2.713 7 Y HA 0.620 5.174 4.550 0.005 0.000 0.335 7 Y C -0.705 174.985 175.900 -0.351 0.000 1.222 7 Y CA -2.067 55.816 58.100 -0.361 0.000 1.061 7 Y CB 1.392 39.768 38.460 -0.140 0.000 1.314 7 Y HN 0.486 nan 8.280 nan 0.000 0.453 8 F N 3.751 123.291 119.950 -0.683 0.000 2.485 8 F HA 0.297 4.828 4.527 0.007 0.000 0.327 8 F C -1.613 174.000 175.800 -0.312 0.000 1.203 8 F CA -1.740 55.931 58.000 -0.548 0.000 1.295 8 F CB -0.191 38.365 39.000 -0.740 0.000 1.191 8 F HN 0.191 nan 8.300 nan 0.000 0.588 9 P HA 0.155 nan 4.420 nan 0.000 0.226 9 P C -0.813 176.508 177.300 0.035 0.000 1.783 9 P CA 0.483 63.612 63.100 0.047 0.000 0.980 9 P CB 0.150 31.873 31.700 0.038 0.000 1.967 10 V N 2.120 122.075 119.914 0.068 0.000 3.087 10 V HA 0.296 4.420 4.120 0.006 0.000 0.306 10 V C 1.561 177.802 176.094 0.245 0.000 1.187 10 V CA -0.745 61.610 62.300 0.092 0.000 0.999 10 V CB 2.776 34.620 31.823 0.035 0.000 1.049 10 V HN 0.101 nan 8.190 nan 0.000 0.431 11 R N 1.770 122.363 120.500 0.154 0.000 2.060 11 R HA 0.222 4.565 4.340 0.006 0.000 0.225 11 R C 1.543 178.007 176.300 0.274 0.000 1.155 11 R CA 1.152 57.342 56.100 0.150 0.000 0.930 11 R CB -0.538 29.738 30.300 -0.040 0.000 0.829 11 R HN 1.137 nan 8.270 nan 0.000 0.433 12 G N 1.036 109.989 108.800 0.254 0.000 2.652 12 G HA2 -0.413 3.551 3.960 0.006 0.000 0.318 12 G HA3 -0.413 3.551 3.960 0.006 0.000 0.318 12 G C 0.532 175.547 174.900 0.190 0.000 1.295 12 G CA 0.882 46.171 45.100 0.316 0.000 0.999 12 G HN 0.414 nan 8.290 nan 0.000 0.548 13 R N -0.771 119.819 120.500 0.149 0.000 2.323 13 R HA 0.193 4.536 4.340 0.006 0.000 0.198 13 R C 2.101 178.260 176.300 -0.234 0.000 0.988 13 R CA 0.819 56.896 56.100 -0.040 0.000 1.041 13 R CB -0.339 29.949 30.300 -0.019 0.000 0.926 13 R HN 0.417 nan 8.270 nan 0.000 0.476 14 C N -0.720 118.370 119.300 -0.350 0.000 2.799 14 C HA 0.269 4.732 4.460 0.006 0.000 0.267 14 C C 2.492 177.425 174.990 -0.095 0.000 1.257 14 C CA -0.107 58.714 59.018 -0.329 0.000 1.702 14 C CB -0.117 27.342 27.740 -0.467 0.000 1.934 14 C HN 0.536 nan 8.230 nan 0.000 0.594 15 A N 1.323 124.159 122.820 0.025 0.000 1.883 15 A HA -0.016 4.308 4.320 0.006 0.000 0.217 15 A C 2.367 180.013 177.584 0.103 0.000 1.186 15 A CA 2.182 54.316 52.037 0.161 0.000 0.624 15 A CB -0.855 18.272 19.000 0.211 0.000 0.822 15 A HN 0.541 nan 8.150 nan 0.000 0.444 16 A N 0.176 123.008 122.820 0.020 0.000 1.873 16 A HA 0.023 4.347 4.320 0.006 0.000 0.215 16 A C 2.143 179.628 177.584 -0.164 0.000 1.186 16 A CA 1.709 53.744 52.037 -0.004 0.000 0.616 16 A CB -0.824 18.187 19.000 0.020 0.000 0.823 16 A HN 1.061 nan 8.150 nan 0.000 0.442 17 L N -1.738 119.331 121.223 -0.256 0.000 2.141 17 L HA 0.000 4.344 4.340 0.006 0.000 0.209 17 L C 2.152 178.658 176.870 -0.607 0.000 1.094 17 L CA 1.953 56.523 54.840 -0.451 0.000 0.763 17 L CB -0.682 41.072 42.059 -0.510 0.000 0.908 17 L HN 0.177 nan 8.230 nan 0.000 0.437 18 R N -0.217 119.992 120.500 -0.485 0.000 2.075 18 R HA 0.026 4.369 4.340 0.006 0.000 0.232 18 R C 2.324 178.156 176.300 -0.779 0.000 1.126 18 R CA 1.898 57.596 56.100 -0.670 0.000 0.963 18 R CB -0.514 29.746 30.300 -0.066 0.000 0.858 18 R HN 0.391 nan 8.270 nan 0.000 0.435 19 M N 0.582 119.931 119.600 -0.419 0.000 2.106 19 M HA -0.217 4.267 4.480 0.006 0.000 0.259 19 M C 2.401 178.306 176.300 -0.658 0.000 1.068 19 M CA 1.618 56.699 55.300 -0.365 0.000 1.100 19 M CB -0.394 32.214 32.600 0.013 0.000 1.351 19 M HN 0.255 nan 8.290 nan 0.000 0.404 20 L N 0.563 121.225 121.223 -0.936 0.000 1.994 20 L HA -0.234 4.110 4.340 0.006 0.000 0.208 20 L C 2.282 178.656 176.870 -0.826 0.000 1.071 20 L CA 1.418 55.412 54.840 -1.410 0.000 0.745 20 L CB -0.243 41.159 42.059 -1.095 0.000 0.892 20 L HN 0.262 nan 8.230 nan 0.000 0.431 21 L N -0.103 120.659 121.223 -0.768 0.000 2.012 21 L HA -0.250 4.094 4.340 0.006 0.000 0.210 21 L C 2.869 179.561 176.870 -0.297 0.000 1.073 21 L CA 1.430 55.905 54.840 -0.609 0.000 0.748 21 L CB -0.868 40.546 42.059 -1.075 0.000 0.891 21 L HN 0.405 nan 8.230 nan 0.000 0.431 22 A N -0.320 122.277 122.820 -0.371 0.000 1.877 22 A HA -0.291 4.033 4.320 0.006 0.000 0.216 22 A C 1.989 179.519 177.584 -0.090 0.000 1.186 22 A CA 2.153 54.110 52.037 -0.133 0.000 0.620 22 A CB -0.706 17.974 19.000 -0.534 0.000 0.822 22 A HN 0.432 nan 8.150 nan 0.000 0.443 23 D N -1.059 119.244 120.400 -0.160 0.000 2.219 23 D HA -0.099 4.544 4.640 0.006 0.000 0.205 23 D C 1.788 178.082 176.300 -0.010 0.000 0.970 23 D CA 0.921 54.908 54.000 -0.022 0.000 0.851 23 D CB 0.006 40.867 40.800 0.101 0.000 0.943 23 D HN 0.341 nan 8.370 nan 0.000 0.488 24 Q N -0.798 118.954 119.800 -0.080 0.000 2.360 24 Q HA 0.205 4.549 4.340 0.006 0.000 0.202 24 Q C 1.350 177.356 176.000 0.010 0.000 0.915 24 Q CA 0.670 56.451 55.803 -0.037 0.000 0.943 24 Q CB 0.683 29.368 28.738 -0.089 0.000 1.064 24 Q HN 0.363 nan 8.270 nan 0.000 0.511 25 G N 1.461 110.280 108.800 0.031 0.000 2.160 25 G HA2 -0.233 3.731 3.960 0.006 0.000 0.251 25 G HA3 -0.233 3.731 3.960 0.006 0.000 0.251 25 G C 0.073 175.036 174.900 0.104 0.000 1.008 25 G CA 0.103 45.243 45.100 0.067 0.000 0.724 25 G HN 0.200 nan 8.290 nan 0.000 0.514 26 Q N 0.565 120.448 119.800 0.139 0.000 2.259 26 Q HA 0.539 4.883 4.340 0.006 0.000 0.249 26 Q C 0.727 176.952 176.000 0.376 0.000 0.914 26 Q CA 0.397 56.342 55.803 0.237 0.000 0.904 26 Q CB 1.586 30.483 28.738 0.266 0.000 1.213 26 Q HN 0.750 nan 8.270 nan 0.000 0.428 27 S N 1.152 117.047 115.700 0.326 0.000 2.585 27 S HA 0.760 5.234 4.470 0.006 0.000 0.277 27 S C -0.657 174.234 174.600 0.486 0.000 1.241 27 S CA -0.739 57.628 58.200 0.278 0.000 1.041 27 S CB 0.827 64.081 63.200 0.089 0.000 0.987 27 S HN 0.654 nan 8.310 nan 0.000 0.512 28 W N 0.786 122.144 121.300 0.096 0.000 3.066 28 W HA 0.674 5.338 4.660 0.007 0.000 0.330 28 W C -1.558 174.991 176.519 0.051 0.000 1.253 28 W CA -1.029 56.378 57.345 0.102 0.000 1.187 28 W CB 1.014 30.564 29.460 0.151 0.000 1.434 28 W HN 0.777 nan 8.180 nan 0.000 0.572 29 K N 1.752 122.253 120.400 0.167 0.000 2.159 29 K HA 0.281 4.605 4.320 0.006 0.000 0.266 29 K C -0.615 176.087 176.600 0.171 0.000 0.975 29 K CA -0.366 55.948 56.287 0.045 0.000 0.865 29 K CB 1.249 33.766 32.500 0.029 0.000 1.087 29 K HN 0.516 nan 8.250 nan 0.000 0.446 30 E N 3.498 123.752 120.200 0.091 0.000 2.134 30 E HA 0.136 4.490 4.350 0.006 0.000 0.278 30 E C -0.966 175.692 176.600 0.098 0.000 0.959 30 E CA -0.334 56.167 56.400 0.167 0.000 0.783 30 E CB 1.626 31.430 29.700 0.173 0.000 1.095 30 E HN 0.549 nan 8.360 nan 0.000 0.399 31 E N 1.923 122.181 120.200 0.097 0.000 2.113 31 E HA 0.306 4.660 4.350 0.006 0.000 0.273 31 E C -0.612 176.026 176.600 0.064 0.000 0.924 31 E CA -0.608 55.829 56.400 0.062 0.000 0.764 31 E CB 2.005 31.731 29.700 0.042 0.000 1.104 31 E HN 0.131 nan 8.360 nan 0.000 0.406 32 V N 3.779 123.726 119.914 0.055 0.000 2.439 32 V HA 0.203 4.327 4.120 0.006 0.000 0.282 32 V C 0.007 176.123 176.094 0.037 0.000 1.039 32 V CA -0.702 61.628 62.300 0.050 0.000 0.913 32 V CB 1.572 33.429 31.823 0.057 0.000 0.983 32 V HN 0.404 nan 8.190 nan 0.000 0.460 33 V N 4.524 124.441 119.914 0.005 0.000 2.357 33 V HA 0.385 4.509 4.120 0.006 0.000 0.284 33 V C 0.575 176.749 176.094 0.134 0.000 1.018 33 V CA -0.497 61.829 62.300 0.043 0.000 0.841 33 V CB 1.887 33.670 31.823 -0.066 0.000 0.991 33 V HN 1.053 nan 8.190 nan 0.000 0.437 34 T N 1.926 116.571 114.554 0.152 0.000 2.828 34 T HA 0.302 4.655 4.350 0.006 0.000 0.290 34 T C 1.310 176.147 174.700 0.229 0.000 1.019 34 T CA -0.439 61.753 62.100 0.154 0.000 1.031 34 T CB 1.489 70.420 68.868 0.106 0.000 1.001 34 T HN 0.168 nan 8.240 nan 0.000 0.531 35 V N 1.717 121.727 119.914 0.159 0.000 2.332 35 V HA -0.159 3.965 4.120 0.006 0.000 0.248 35 V C 2.733 178.942 176.094 0.191 0.000 1.055 35 V CA 2.200 64.594 62.300 0.157 0.000 1.038 35 V CB -1.091 30.760 31.823 0.047 0.000 0.651 35 V HN 0.895 nan 8.190 nan 0.000 0.450 36 E N -0.064 120.215 120.200 0.133 0.000 2.051 36 E HA -0.172 4.181 4.350 0.006 0.000 0.192 36 E C 2.320 178.997 176.600 0.128 0.000 0.991 36 E CA 1.912 58.376 56.400 0.106 0.000 0.799 36 E CB -0.662 29.081 29.700 0.072 0.000 0.748 36 E HN 0.555 nan 8.360 nan 0.000 0.449 37 T N 0.166 114.818 114.554 0.163 0.000 2.746 37 T HA -0.170 4.184 4.350 0.006 0.000 0.267 37 T C 1.305 176.143 174.700 0.230 0.000 1.039 37 T CA 1.047 63.248 62.100 0.168 0.000 1.142 37 T CB -0.400 68.574 68.868 0.176 0.000 0.866 37 T HN 0.395 nan 8.240 nan 0.000 0.444 38 W N 1.763 123.130 121.300 0.112 0.000 2.358 38 W HA -0.160 4.504 4.660 0.006 0.000 0.303 38 W C 2.045 178.617 176.519 0.089 0.000 1.208 38 W CA 1.132 58.565 57.345 0.147 0.000 1.274 38 W CB -0.166 29.466 29.460 0.286 0.000 1.138 38 W HN 0.371 nan 8.180 nan 0.000 0.515 39 Q N -0.169 119.710 119.800 0.131 0.000 2.224 39 Q HA -0.229 4.115 4.340 0.006 0.000 0.203 39 Q C 2.153 178.120 176.000 -0.054 0.000 0.970 39 Q CA 1.302 57.108 55.803 0.005 0.000 0.865 39 Q CB -0.376 28.396 28.738 0.057 0.000 0.922 39 Q HN 0.230 nan 8.270 nan 0.000 0.445 40 E N -0.256 119.927 120.200 -0.029 0.000 2.150 40 E HA -0.167 4.187 4.350 0.006 0.000 0.193 40 E C 1.252 177.796 176.600 -0.092 0.000 0.985 40 E CA 1.376 57.753 56.400 -0.039 0.000 0.814 40 E CB 0.097 29.795 29.700 -0.004 0.000 0.752 40 E HN 0.455 nan 8.360 nan 0.000 0.466 41 G N 0.107 108.804 108.800 -0.171 0.000 2.232 41 G HA2 -0.360 3.604 3.960 0.006 0.000 0.226 41 G HA3 -0.360 3.604 3.960 0.006 0.000 0.226 41 G C 1.259 176.031 174.900 -0.214 0.000 0.996 41 G CA 1.252 46.202 45.100 -0.250 0.000 0.626 41 G HN 0.501 nan 8.290 nan 0.000 0.509 42 S N 0.141 115.765 115.700 -0.126 0.000 2.371 42 S HA 0.135 4.609 4.470 0.006 0.000 0.224 42 S C 2.304 176.860 174.600 -0.074 0.000 1.029 42 S CA 1.773 59.923 58.200 -0.083 0.000 0.978 42 S CB -0.205 62.971 63.200 -0.040 0.000 0.833 42 S HN 1.109 nan 8.310 nan 0.000 0.466 43 L N 2.133 123.327 121.223 -0.049 0.000 2.017 43 L HA 0.038 4.382 4.340 0.006 0.000 0.208 43 L C 2.563 179.411 176.870 -0.037 0.000 1.073 43 L CA 2.178 57.038 54.840 0.034 0.000 0.745 43 L CB -0.894 41.271 42.059 0.176 0.000 0.894 43 L HN 0.417 nan 8.230 nan 0.000 0.432 44 K N -0.538 119.632 120.400 -0.384 0.000 2.044 44 K HA -0.224 4.100 4.320 0.006 0.000 0.210 44 K C 1.971 178.436 176.600 -0.225 0.000 1.049 44 K CA 1.651 57.565 56.287 -0.621 0.000 0.927 44 K CB -0.352 31.424 32.500 -1.207 0.000 0.713 44 K HN 0.452 nan 8.250 nan 0.000 0.443 45 A N 0.861 123.563 122.820 -0.195 0.000 1.978 45 A HA -0.158 4.166 4.320 0.006 0.000 0.220 45 A C 2.072 179.607 177.584 -0.082 0.000 1.170 45 A CA 2.180 54.146 52.037 -0.119 0.000 0.636 45 A CB -0.682 18.257 19.000 -0.102 0.000 0.810 45 A HN 0.603 nan 8.150 nan 0.000 0.448 46 S N -1.687 113.982 115.700 -0.052 0.000 2.522 46 S HA 0.016 4.490 4.470 0.006 0.000 0.227 46 S C 0.670 175.250 174.600 -0.034 0.000 0.986 46 S CA 0.277 58.464 58.200 -0.021 0.000 0.929 46 S CB -1.107 62.109 63.200 0.027 0.000 0.769 46 S HN 0.451 nan 8.310 nan 0.000 0.529 47 C N 2.362 121.628 119.300 -0.056 0.000 2.593 47 C HA 0.391 4.855 4.460 0.006 0.000 0.409 47 C C 1.864 176.526 174.990 -0.547 0.000 1.304 47 C CA -0.751 58.101 59.018 -0.277 0.000 2.007 47 C CB 0.260 28.003 27.740 0.005 0.000 2.614 47 C HN 0.620 nan 8.230 nan 0.000 0.585 48 L N 3.172 123.705 121.223 -1.150 0.000 1.997 48 L HA -0.176 4.168 4.340 0.006 0.000 0.216 48 L C 1.283 177.743 176.870 -0.682 0.000 1.074 48 L CA 2.343 56.643 54.840 -0.899 0.000 0.763 48 L CB -0.610 40.783 42.059 -1.110 0.000 0.890 48 L HN 0.797 nan 8.230 nan 0.000 0.434 49 Y N -0.413 119.709 120.300 -0.297 0.000 2.658 49 Y HA 0.502 5.057 4.550 0.008 0.000 0.276 49 Y C 1.590 177.477 175.900 -0.022 0.000 1.167 49 Y CA -0.273 57.765 58.100 -0.103 0.000 1.230 49 Y CB -0.224 38.214 38.460 -0.037 0.000 1.144 49 Y HN 0.255 nan 8.280 nan 0.000 0.529 50 G N 0.244 109.082 108.800 0.063 0.000 2.179 50 G HA2 -0.228 3.736 3.960 0.006 0.000 0.257 50 G HA3 -0.228 3.736 3.960 0.006 0.000 0.257 50 G C -0.091 175.044 174.900 0.391 0.000 1.010 50 G CA 0.092 45.278 45.100 0.143 0.000 0.736 50 G HN 0.254 nan 8.290 nan 0.000 0.513 51 Q N -1.040 118.998 119.800 0.397 0.000 2.421 51 Q HA 0.701 5.045 4.340 0.006 0.000 0.280 51 Q C 0.168 176.394 176.000 0.376 0.000 1.085 51 Q CA -0.684 55.395 55.803 0.459 0.000 0.807 51 Q CB 1.963 30.893 28.738 0.320 0.000 1.405 51 Q HN 0.308 nan 8.270 nan 0.000 0.419 52 L N 2.307 123.605 121.223 0.125 0.000 2.375 52 L HA 0.557 4.901 4.340 0.006 0.000 0.268 52 L C -1.901 175.097 176.870 0.213 0.000 1.058 52 L CA -1.885 52.987 54.840 0.054 0.000 0.803 52 L CB 0.838 42.631 42.059 -0.444 0.000 1.212 52 L HN 0.347 nan 8.230 nan 0.000 0.451 53 P HA 0.115 nan 4.420 nan 0.000 0.274 53 P C -1.409 175.933 177.300 0.070 0.000 1.231 53 P CA -0.418 62.689 63.100 0.013 0.000 0.790 53 P CB 1.174 32.738 31.700 -0.225 0.000 0.951 54 K N 1.977 122.382 120.400 0.008 0.000 2.221 54 K HA 0.505 4.829 4.320 0.006 0.000 0.258 54 K C -1.814 174.739 176.600 -0.078 0.000 0.944 54 K CA -0.693 55.483 56.287 -0.186 0.000 0.823 54 K CB 0.912 33.346 32.500 -0.111 0.000 1.113 54 K HN 0.338 nan 8.250 nan 0.000 0.431 55 F N 2.772 122.527 119.950 -0.325 0.000 2.547 55 F HA 0.336 4.867 4.527 0.007 0.000 0.316 55 F C -1.223 174.475 175.800 -0.169 0.000 1.121 55 F CA -0.385 57.495 58.000 -0.199 0.000 0.911 55 F CB 2.125 41.006 39.000 -0.199 0.000 1.179 55 F HN 0.520 nan 8.300 nan 0.000 0.443 56 Q N 3.831 123.260 119.800 -0.618 0.000 2.333 56 Q HA 0.327 4.671 4.340 0.006 0.000 0.267 56 Q C -1.692 174.034 176.000 -0.457 0.000 1.012 56 Q CA -0.923 54.647 55.803 -0.387 0.000 0.824 56 Q CB 2.270 30.858 28.738 -0.250 0.000 1.290 56 Q HN 0.478 nan 8.270 nan 0.000 0.449 57 D N 2.048 122.368 120.400 -0.133 0.000 2.420 57 D HA 0.378 5.022 4.640 0.006 0.000 0.255 57 D C 0.608 176.892 176.300 -0.027 0.000 1.185 57 D CA 0.493 54.524 54.000 0.051 0.000 0.904 57 D CB 0.565 41.615 40.800 0.415 0.000 1.102 57 D HN 0.701 nan 8.370 nan 0.000 0.534 58 G N 4.728 113.467 108.800 -0.101 0.000 2.611 58 G HA2 -0.341 3.623 3.960 0.006 0.000 0.301 58 G HA3 -0.341 3.623 3.960 0.006 0.000 0.301 58 G C 0.641 175.503 174.900 -0.063 0.000 1.233 58 G CA 0.634 45.687 45.100 -0.079 0.000 0.993 58 G HN 0.620 nan 8.290 nan 0.000 0.553 59 D N 0.306 120.681 120.400 -0.042 0.000 2.328 59 D HA 0.310 4.954 4.640 0.006 0.000 0.221 59 D C 0.969 177.248 176.300 -0.034 0.000 1.072 59 D CA -0.041 53.937 54.000 -0.036 0.000 0.850 59 D CB 0.095 40.880 40.800 -0.024 0.000 0.922 59 D HN 0.487 nan 8.370 nan 0.000 0.516 60 L N 1.242 122.444 121.223 -0.036 0.000 2.281 60 L HA 0.361 4.705 4.340 0.006 0.000 0.285 60 L C -0.636 176.193 176.870 -0.068 0.000 1.074 60 L CA 0.243 55.055 54.840 -0.046 0.000 0.817 60 L CB 1.257 43.284 42.059 -0.054 0.000 1.168 60 L HN -0.180 nan 8.230 nan 0.000 0.434 61 T N 6.789 121.301 114.554 -0.070 0.000 2.770 61 T HA 0.595 4.949 4.350 0.006 0.000 0.283 61 T C -0.283 174.325 174.700 -0.154 0.000 0.988 61 T CA -0.327 61.700 62.100 -0.122 0.000 0.957 61 T CB 0.633 69.449 68.868 -0.087 0.000 0.930 61 T HN 0.418 nan 8.240 nan 0.000 0.443 62 L N 3.162 124.246 121.223 -0.233 0.000 2.341 62 L HA 0.699 5.043 4.340 0.006 0.000 0.267 62 L C -1.134 175.459 176.870 -0.461 0.000 1.009 62 L CA -1.182 53.544 54.840 -0.189 0.000 0.819 62 L CB 1.650 43.663 42.059 -0.076 0.000 1.323 62 L HN 0.602 nan 8.230 nan 0.000 0.425 63 Y N -0.190 120.149 120.300 0.065 0.000 2.605 63 Y HA 0.537 5.091 4.550 0.006 0.000 0.343 63 Y C -0.747 175.214 175.900 0.102 0.000 1.036 63 Y CA -0.839 57.321 58.100 0.101 0.000 1.065 63 Y CB 1.749 40.297 38.460 0.145 0.000 1.288 63 Y HN 0.438 nan 8.280 nan 0.000 0.481 64 Q N -0.000 119.948 119.800 0.247 0.000 2.636 64 Q HA -0.116 4.228 4.340 0.006 0.000 0.197 64 Q C 0.670 176.668 176.000 -0.003 0.000 1.323 64 Q CA 0.536 56.413 55.803 0.124 0.000 0.441 64 Q CB -0.898 27.916 28.738 0.127 0.000 0.598 64 Q HN 1.000 nan 8.270 nan 0.000 0.320 65 S N 1.526 117.204 115.700 -0.036 0.000 2.370 65 S HA -0.231 4.243 4.470 0.006 0.000 0.226 65 S C 1.121 175.632 174.600 -0.148 0.000 1.033 65 S CA 1.877 60.002 58.200 -0.124 0.000 1.011 65 S CB -0.140 62.995 63.200 -0.108 0.000 0.852 65 S HN 0.666 nan 8.310 nan 0.000 0.457 66 N N 0.986 119.633 118.700 -0.089 0.000 2.396 66 N HA 0.018 4.762 4.740 0.006 0.000 0.180 66 N C 1.597 177.005 175.510 -0.170 0.000 1.028 66 N CA 1.299 54.284 53.050 -0.109 0.000 0.893 66 N CB -0.384 38.086 38.487 -0.028 0.000 0.967 66 N HN 0.389 nan 8.380 nan 0.000 0.440 67 T N 0.966 115.451 114.554 -0.115 0.000 2.737 67 T HA -0.018 4.336 4.350 0.006 0.000 0.265 67 T C 1.865 176.449 174.700 -0.193 0.000 1.038 67 T CA 0.827 62.863 62.100 -0.107 0.000 1.144 67 T CB -0.189 68.667 68.868 -0.019 0.000 0.866 67 T HN 0.170 nan 8.240 nan 0.000 0.434 68 I N 0.767 121.176 120.570 -0.268 0.000 2.226 68 I HA -0.147 4.027 4.170 0.006 0.000 0.245 68 I C 2.276 178.091 176.117 -0.502 0.000 1.100 68 I CA 1.188 62.211 61.300 -0.463 0.000 1.374 68 I CB -0.468 37.133 38.000 -0.665 0.000 1.057 68 I HN 0.187 nan 8.210 nan 0.000 0.413 69 L N 0.168 121.111 121.223 -0.467 0.000 2.046 69 L HA -0.209 4.134 4.340 0.006 0.000 0.208 69 L C 2.832 179.166 176.870 -0.895 0.000 1.077 69 L CA 1.480 55.991 54.840 -0.548 0.000 0.747 69 L CB -0.555 41.282 42.059 -0.371 0.000 0.896 69 L HN 0.168 nan 8.230 nan 0.000 0.432 70 R N -1.201 118.738 120.500 -0.935 0.000 2.081 70 R HA -0.219 4.125 4.340 0.006 0.000 0.235 70 R C 2.339 178.438 176.300 -0.335 0.000 1.131 70 R CA 1.634 57.194 56.100 -0.900 0.000 0.960 70 R CB -0.518 29.535 30.300 -0.411 0.000 0.856 70 R HN 0.384 nan 8.270 nan 0.000 0.436 71 H N 0.979 119.862 119.070 -0.312 0.000 2.293 71 H HA -0.054 4.505 4.556 0.006 0.000 0.300 71 H C 1.892 177.122 175.328 -0.164 0.000 1.082 71 H CA 1.729 57.675 56.048 -0.171 0.000 1.308 71 H CB -0.285 29.380 29.762 -0.161 0.000 1.375 71 H HN 0.047 nan 8.280 nan 0.000 0.495 72 L N -0.425 120.540 121.223 -0.430 0.000 2.083 72 L HA -0.087 4.257 4.340 0.006 0.000 0.209 72 L C 2.868 179.584 176.870 -0.256 0.000 1.083 72 L CA 1.057 55.642 54.840 -0.425 0.000 0.752 72 L CB -0.907 40.865 42.059 -0.479 0.000 0.899 72 L HN 0.508 nan 8.230 nan 0.000 0.433 73 G N -0.100 108.562 108.800 -0.230 0.000 2.476 73 G HA2 -0.283 3.681 3.960 0.006 0.000 0.218 73 G HA3 -0.283 3.681 3.960 0.006 0.000 0.218 73 G C 1.772 176.768 174.900 0.160 0.000 1.164 73 G CA 0.741 45.851 45.100 0.015 0.000 0.768 73 G HN 0.262 nan 8.290 nan 0.000 0.560 74 R N -0.158 120.428 120.500 0.143 0.000 2.070 74 R HA -0.074 4.270 4.340 0.006 0.000 0.233 74 R C 3.112 179.405 176.300 -0.012 0.000 1.137 74 R CA 1.933 58.091 56.100 0.097 0.000 0.945 74 R CB -0.689 29.637 30.300 0.045 0.000 0.845 74 R HN 0.550 nan 8.270 nan 0.000 0.430 75 T N -1.406 113.069 114.554 -0.131 0.000 2.995 75 T HA 0.016 4.370 4.350 0.006 0.000 0.269 75 T C 1.634 176.306 174.700 -0.046 0.000 1.091 75 T CA 0.770 62.805 62.100 -0.108 0.000 1.128 75 T CB 0.027 68.776 68.868 -0.199 0.000 0.891 75 T HN 0.132 nan 8.240 nan 0.000 0.492 76 L N 0.399 121.592 121.223 -0.050 0.000 2.693 76 L HA 0.443 4.787 4.340 0.006 0.000 0.235 76 L C 1.592 178.466 176.870 0.006 0.000 1.127 76 L CA 0.065 54.892 54.840 -0.022 0.000 0.914 76 L CB -0.173 41.854 42.059 -0.055 0.000 1.193 76 L HN 0.511 nan 8.230 nan 0.000 0.502 77 G N 1.596 110.413 108.800 0.029 0.000 2.272 77 G HA2 -0.267 3.697 3.960 0.006 0.000 0.280 77 G HA3 -0.267 3.697 3.960 0.006 0.000 0.280 77 G C 0.145 175.079 174.900 0.058 0.000 1.067 77 G CA 0.043 45.171 45.100 0.047 0.000 0.902 77 G HN 0.343 nan 8.290 nan 0.000 0.500 78 L N -0.875 120.410 121.223 0.103 0.000 3.096 78 L HA 0.416 4.760 4.340 0.006 0.000 0.272 78 L C 0.234 177.209 176.870 0.176 0.000 1.311 78 L CA -0.614 54.280 54.840 0.090 0.000 0.943 78 L CB 0.350 42.469 42.059 0.100 0.000 1.348 78 L HN 0.197 nan 8.230 nan 0.000 0.562 79 Y N 1.020 121.365 120.300 0.074 0.000 2.734 79 Y HA 0.512 5.066 4.550 0.007 0.000 0.251 79 Y C 0.739 176.662 175.900 0.038 0.000 1.049 79 Y CA -0.510 57.665 58.100 0.124 0.000 1.103 79 Y CB 0.750 39.317 38.460 0.180 0.000 1.201 79 Y HN 0.331 nan 8.280 nan 0.000 0.618 80 G N 1.540 110.442 108.800 0.170 0.000 2.781 80 G HA2 -0.275 3.689 3.960 0.006 0.000 0.683 80 G HA3 -0.275 3.689 3.960 0.006 0.000 0.683 80 G C 0.598 175.537 174.900 0.065 0.000 1.390 80 G CA -0.163 44.994 45.100 0.095 0.000 0.850 80 G HN 0.476 nan 8.290 nan 0.000 0.557 81 K N -0.381 120.041 120.400 0.038 0.000 2.361 81 K HA 0.306 4.630 4.320 0.006 0.000 0.196 81 K C 0.586 177.197 176.600 0.018 0.000 1.039 81 K CA 1.480 57.782 56.287 0.025 0.000 1.001 81 K CB 0.200 32.712 32.500 0.020 0.000 0.795 81 K HN 0.887 nan 8.250 nan 0.000 0.495 82 D N -1.242 119.170 120.400 0.019 0.000 2.838 82 D HA -0.003 4.641 4.640 0.006 0.000 0.334 82 D C 0.328 176.629 176.300 0.002 0.000 1.315 82 D CA -0.789 53.215 54.000 0.006 0.000 0.917 82 D CB 0.508 41.312 40.800 0.006 0.000 1.435 82 D HN -0.131 nan 8.370 nan 0.000 0.517 83 Q N -0.875 118.921 119.800 -0.008 0.000 2.079 83 Q HA -0.171 4.172 4.340 0.006 0.000 0.200 83 Q C 1.877 177.880 176.000 0.006 0.000 0.974 83 Q CA 1.633 57.427 55.803 -0.014 0.000 0.840 83 Q CB -0.025 28.701 28.738 -0.020 0.000 0.898 83 Q HN 0.610 nan 8.270 nan 0.000 0.430 84 Q N 1.113 120.919 119.800 0.010 0.000 2.061 84 Q HA -0.233 4.111 4.340 0.006 0.000 0.204 84 Q C 1.668 177.687 176.000 0.030 0.000 0.984 84 Q CA 1.590 57.403 55.803 0.017 0.000 0.846 84 Q CB 0.067 28.813 28.738 0.012 0.000 0.902 84 Q HN 0.343 nan 8.270 nan 0.000 0.421 85 E N -0.227 119.994 120.200 0.034 0.000 2.110 85 E HA -0.209 4.145 4.350 0.006 0.000 0.193 85 E C 1.938 178.591 176.600 0.089 0.000 0.988 85 E CA 0.815 57.243 56.400 0.046 0.000 0.804 85 E CB -0.153 29.572 29.700 0.042 0.000 0.745 85 E HN 0.536 nan 8.360 nan 0.000 0.458 86 A N 1.461 124.348 122.820 0.112 0.000 1.908 86 A HA -0.161 4.162 4.320 0.006 0.000 0.218 86 A C 2.384 180.112 177.584 0.240 0.000 1.181 86 A CA 1.770 53.944 52.037 0.228 0.000 0.627 86 A CB -0.597 18.405 19.000 0.005 0.000 0.818 86 A HN 0.309 nan 8.150 nan 0.000 0.445 87 A N -0.232 122.660 122.820 0.121 0.000 1.902 87 A HA -0.041 4.283 4.320 0.006 0.000 0.217 87 A C 2.166 179.800 177.584 0.083 0.000 1.181 87 A CA 1.491 53.589 52.037 0.102 0.000 0.623 87 A CB -0.613 18.421 19.000 0.056 0.000 0.818 87 A HN 0.480 nan 8.150 nan 0.000 0.443 88 L N -0.544 120.712 121.223 0.054 0.000 2.083 88 L HA -0.163 4.180 4.340 0.006 0.000 0.209 88 L C 2.527 179.396 176.870 -0.000 0.000 1.083 88 L CA 1.025 55.879 54.840 0.022 0.000 0.752 88 L CB -0.675 41.390 42.059 0.009 0.000 0.899 88 L HN 0.243 nan 8.230 nan 0.000 0.433 89 V N -0.084 119.827 119.914 -0.005 0.000 2.287 89 V HA -0.316 3.808 4.120 0.006 0.000 0.248 89 V C 2.190 178.204 176.094 -0.133 0.000 1.053 89 V CA 2.002 64.211 62.300 -0.151 0.000 1.027 89 V CB -0.520 31.169 31.823 -0.222 0.000 0.646 89 V HN 0.443 nan 8.190 nan 0.000 0.447 90 D N -0.640 119.808 120.400 0.080 0.000 2.104 90 D HA -0.239 4.404 4.640 0.006 0.000 0.194 90 D C 2.050 178.397 176.300 0.079 0.000 0.994 90 D CA 1.763 55.852 54.000 0.148 0.000 0.830 90 D CB -0.282 40.650 40.800 0.221 0.000 0.959 90 D HN 0.408 nan 8.370 nan 0.000 0.452 91 M N 0.295 119.927 119.600 0.053 0.000 2.159 91 M HA -0.160 4.324 4.480 0.006 0.000 0.263 91 M C 1.915 178.240 176.300 0.043 0.000 1.063 91 M CA 1.090 56.412 55.300 0.038 0.000 1.110 91 M CB 0.164 32.773 32.600 0.016 0.000 1.374 91 M HN -0.145 nan 8.290 nan 0.000 0.411 92 V N 0.686 120.617 119.914 0.028 0.000 2.307 92 V HA -0.267 3.856 4.120 0.006 0.000 0.245 92 V C 1.984 178.132 176.094 0.090 0.000 1.045 92 V CA 2.237 64.586 62.300 0.082 0.000 1.024 92 V CB -1.123 30.705 31.823 0.009 0.000 0.651 92 V HN 0.565 nan 8.190 nan 0.000 0.449 93 N N 0.277 118.978 118.700 0.002 0.000 2.166 93 N HA -0.175 4.569 4.740 0.006 0.000 0.186 93 N C 1.461 177.027 175.510 0.094 0.000 1.019 93 N CA 1.454 54.525 53.050 0.035 0.000 0.856 93 N CB -0.170 38.382 38.487 0.108 0.000 0.993 93 N HN 0.428 nan 8.380 nan 0.000 0.426 94 D N -0.906 119.554 120.400 0.100 0.000 2.144 94 D HA -0.052 4.592 4.640 0.006 0.000 0.199 94 D C 1.851 178.217 176.300 0.110 0.000 0.984 94 D CA 1.205 55.262 54.000 0.095 0.000 0.834 94 D CB -0.783 40.063 40.800 0.078 0.000 0.955 94 D HN 0.430 nan 8.370 nan 0.000 0.465 95 G N 0.641 109.528 108.800 0.146 0.000 2.418 95 G HA2 -0.199 3.765 3.960 0.006 0.000 0.217 95 G HA3 -0.199 3.765 3.960 0.006 0.000 0.217 95 G C 1.864 176.972 174.900 0.346 0.000 1.158 95 G CA 0.732 45.965 45.100 0.222 0.000 0.771 95 G HN 0.229 nan 8.290 nan 0.000 0.545 96 V N 1.041 121.103 119.914 0.248 0.000 2.287 96 V HA -0.194 3.930 4.120 0.006 0.000 0.248 96 V C 2.688 178.824 176.094 0.071 0.000 1.053 96 V CA 2.406 64.721 62.300 0.024 0.000 1.027 96 V CB -0.406 31.348 31.823 -0.115 0.000 0.646 96 V HN 0.510 nan 8.190 nan 0.000 0.447 97 E N 0.774 121.025 120.200 0.086 0.000 2.058 97 E HA -0.253 4.101 4.350 0.006 0.000 0.194 97 E C 1.764 178.430 176.600 0.110 0.000 0.997 97 E CA 1.971 58.424 56.400 0.089 0.000 0.801 97 E CB -0.441 29.306 29.700 0.078 0.000 0.746 97 E HN 0.610 nan 8.360 nan 0.000 0.450 98 D N -0.244 120.225 120.400 0.115 0.000 2.104 98 D HA -0.164 4.480 4.640 0.006 0.000 0.194 98 D C 1.883 178.270 176.300 0.146 0.000 0.994 98 D CA 1.122 55.191 54.000 0.114 0.000 0.830 98 D CB -0.412 40.444 40.800 0.093 0.000 0.959 98 D HN 0.232 nan 8.370 nan 0.000 0.452 99 L N 0.829 122.151 121.223 0.165 0.000 2.093 99 L HA -0.035 4.309 4.340 0.006 0.000 0.208 99 L C 2.212 179.253 176.870 0.284 0.000 1.085 99 L CA 1.447 56.406 54.840 0.198 0.000 0.755 99 L CB -0.419 41.728 42.059 0.147 0.000 0.904 99 L HN -0.130 nan 8.230 nan 0.000 0.435 100 R N -1.261 119.370 120.500 0.219 0.000 2.091 100 R HA -0.241 4.103 4.340 0.006 0.000 0.238 100 R C 2.547 179.025 176.300 0.297 0.000 1.136 100 R CA 1.893 58.144 56.100 0.251 0.000 0.959 100 R CB -0.895 29.496 30.300 0.151 0.000 0.856 100 R HN 0.615 nan 8.270 nan 0.000 0.437 101 C N 0.913 120.346 119.300 0.221 0.000 2.435 101 C HA -0.008 4.456 4.460 0.006 0.000 0.279 101 C C 2.196 177.319 174.990 0.222 0.000 1.321 101 C CA 0.850 59.983 59.018 0.191 0.000 1.752 101 C CB -0.577 27.244 27.740 0.135 0.000 1.959 101 C HN 0.464 nan 8.230 nan 0.000 0.500 102 K N -0.890 119.678 120.400 0.279 0.000 2.031 102 K HA -0.122 4.202 4.320 0.006 0.000 0.205 102 K C 1.970 178.809 176.600 0.398 0.000 1.049 102 K CA 1.712 58.205 56.287 0.344 0.000 0.939 102 K CB -0.577 32.150 32.500 0.379 0.000 0.717 102 K HN 0.671 nan 8.250 nan 0.000 0.438 103 Y N 2.079 122.570 120.300 0.320 0.000 2.128 103 Y HA -0.252 4.300 4.550 0.004 0.000 0.284 103 Y C 1.922 177.844 175.900 0.036 0.000 1.154 103 Y CA 1.493 59.647 58.100 0.090 0.000 1.149 103 Y CB -0.254 38.314 38.460 0.181 0.000 0.976 103 Y HN -0.069 nan 8.280 nan 0.000 0.505 104 I N -0.699 120.025 120.570 0.257 0.000 2.163 104 I HA -0.359 3.815 4.170 0.006 0.000 0.243 104 I C 2.840 179.056 176.117 0.164 0.000 1.085 104 I CA 1.752 63.194 61.300 0.237 0.000 1.347 104 I CB -0.706 37.466 38.000 0.287 0.000 1.044 104 I HN 0.285 nan 8.210 nan 0.000 0.408 105 S N 0.890 116.664 115.700 0.122 0.000 2.359 105 S HA -0.214 4.260 4.470 0.006 0.000 0.224 105 S C 2.035 176.649 174.600 0.024 0.000 1.035 105 S CA 1.545 59.801 58.200 0.094 0.000 1.018 105 S CB -0.410 62.853 63.200 0.104 0.000 0.876 105 S HN 0.328 nan 8.310 nan 0.000 0.448 106 L N 2.013 123.188 121.223 -0.080 0.000 1.956 106 L HA -0.093 4.251 4.340 0.006 0.000 0.216 106 L C 2.174 178.940 176.870 -0.173 0.000 1.073 106 L CA 1.965 56.682 54.840 -0.205 0.000 0.762 106 L CB -0.799 40.937 42.059 -0.538 0.000 0.889 106 L HN 0.321 nan 8.230 nan 0.000 0.433 107 I N -1.007 119.371 120.570 -0.321 0.000 2.151 107 I HA -0.347 3.827 4.170 0.006 0.000 0.243 107 I C 2.467 178.383 176.117 -0.335 0.000 1.080 107 I CA 1.954 63.031 61.300 -0.371 0.000 1.339 107 I CB -1.385 36.191 38.000 -0.706 0.000 1.039 107 I HN 0.356 nan 8.210 nan 0.000 0.409 108 Y N 0.266 120.503 120.300 -0.105 0.000 2.510 108 Y HA -0.046 4.508 4.550 0.006 0.000 0.273 108 Y C 2.400 178.277 175.900 -0.039 0.000 1.119 108 Y CA 1.172 59.229 58.100 -0.071 0.000 1.286 108 Y CB -0.022 38.403 38.460 -0.058 0.000 1.061 108 Y HN 0.305 nan 8.280 nan 0.000 0.542 109 T N -4.794 109.822 114.554 0.103 0.000 2.969 109 T HA 0.206 4.560 4.350 0.006 0.000 0.258 109 T C 0.550 175.276 174.700 0.043 0.000 0.962 109 T CA 0.231 62.374 62.100 0.072 0.000 0.903 109 T CB -0.016 68.895 68.868 0.071 0.000 1.177 109 T HN 0.051 nan 8.240 nan 0.000 0.511 110 N N -0.073 118.645 118.700 0.031 0.000 2.498 110 N HA 0.244 4.988 4.740 0.006 0.000 0.272 110 N C -0.199 175.315 175.510 0.007 0.000 1.534 110 N CA -0.472 52.590 53.050 0.020 0.000 0.873 110 N CB -0.099 38.397 38.487 0.015 0.000 1.415 110 N HN 0.275 nan 8.380 nan 0.000 0.496 111 Y N 0.937 121.174 120.300 -0.105 0.000 2.114 111 Y HA -0.156 4.406 4.550 0.020 0.000 0.284 111 Y C 2.287 178.137 175.900 -0.084 0.000 1.143 111 Y CA 2.455 60.474 58.100 -0.136 0.000 1.135 111 Y CB 0.148 38.504 38.460 -0.174 0.000 0.980 111 Y HN 0.297 nan 8.280 nan 0.000 0.499 112 E N 0.613 120.887 120.200 0.123 0.000 2.033 112 E HA -0.248 4.106 4.350 0.006 0.000 0.199 112 E C 2.099 178.685 176.600 -0.025 0.000 1.011 112 E CA 2.157 58.590 56.400 0.054 0.000 0.815 112 E CB -0.793 28.944 29.700 0.063 0.000 0.755 112 E HN 0.446 nan 8.360 nan 0.000 0.451 113 A N -0.483 122.328 122.820 -0.014 0.000 2.016 113 A HA 0.168 4.492 4.320 0.006 0.000 0.217 113 A C 2.288 179.855 177.584 -0.028 0.000 1.162 113 A CA 1.294 53.322 52.037 -0.015 0.000 0.662 113 A CB -0.643 18.358 19.000 0.002 0.000 0.812 113 A HN 0.405 nan 8.150 nan 0.000 0.450 114 G N -0.771 107.998 108.800 -0.052 0.000 2.887 114 G HA2 0.013 3.977 3.960 0.006 0.000 0.211 114 G HA3 0.013 3.977 3.960 0.006 0.000 0.211 114 G C 1.401 176.271 174.900 -0.051 0.000 1.152 114 G CA 0.696 45.777 45.100 -0.032 0.000 0.769 114 G HN 0.524 nan 8.290 nan 0.000 0.541 115 K N 0.817 121.109 120.400 -0.181 0.000 2.026 115 K HA -0.118 4.206 4.320 0.006 0.000 0.208 115 K C 1.835 178.406 176.600 -0.048 0.000 1.048 115 K CA 1.648 57.792 56.287 -0.238 0.000 0.929 115 K CB -0.083 32.105 32.500 -0.519 0.000 0.713 115 K HN 0.053 nan 8.250 nan 0.000 0.439 116 D N 1.106 121.482 120.400 -0.040 0.000 2.104 116 D HA -0.173 4.471 4.640 0.006 0.000 0.194 116 D C 1.646 177.970 176.300 0.040 0.000 0.994 116 D CA 1.281 55.284 54.000 0.006 0.000 0.830 116 D CB -0.400 40.398 40.800 -0.002 0.000 0.959 116 D HN 0.279 nan 8.370 nan 0.000 0.452 117 D N -0.468 119.957 120.400 0.042 0.000 2.149 117 D HA -0.169 4.475 4.640 0.006 0.000 0.198 117 D C 1.926 178.271 176.300 0.075 0.000 0.990 117 D CA 0.619 54.648 54.000 0.049 0.000 0.839 117 D CB -0.431 40.396 40.800 0.046 0.000 0.948 117 D HN 0.324 nan 8.370 nan 0.000 0.460 118 Y N 1.116 121.411 120.300 -0.009 0.000 2.145 118 Y HA -0.216 4.337 4.550 0.004 0.000 0.286 118 Y C 2.273 178.203 175.900 0.050 0.000 1.145 118 Y CA 1.192 59.305 58.100 0.021 0.000 1.148 118 Y CB -0.187 38.273 38.460 0.000 0.000 0.981 118 Y HN -0.206 nan 8.280 nan 0.000 0.507 119 V N 0.793 120.847 119.914 0.234 0.000 2.490 119 V HA -0.302 3.822 4.120 0.006 0.000 0.250 119 V C 2.292 178.429 176.094 0.072 0.000 1.061 119 V CA 2.291 64.694 62.300 0.172 0.000 1.064 119 V CB -0.657 31.255 31.823 0.148 0.000 0.670 119 V HN 0.352 nan 8.190 nan 0.000 0.461 120 K N 0.548 120.972 120.400 0.041 0.000 2.155 120 K HA -0.052 4.272 4.320 0.006 0.000 0.203 120 K C 2.042 178.637 176.600 -0.009 0.000 1.052 120 K CA 1.303 57.601 56.287 0.019 0.000 0.948 120 K CB -0.252 32.258 32.500 0.016 0.000 0.728 120 K HN 0.415 nan 8.250 nan 0.000 0.448 121 A N 0.899 123.686 122.820 -0.055 0.000 2.119 121 A HA -0.034 4.290 4.320 0.006 0.000 0.216 121 A C 1.874 179.384 177.584 -0.124 0.000 1.152 121 A CA 0.558 52.537 52.037 -0.096 0.000 0.708 121 A CB -0.400 18.515 19.000 -0.142 0.000 0.805 121 A HN 0.356 nan 8.150 nan 0.000 0.460 122 L N 0.673 121.819 121.223 -0.128 0.000 2.013 122 L HA -0.085 4.259 4.340 0.006 0.000 0.212 122 L C -0.733 176.134 176.870 -0.005 0.000 1.073 122 L CA 2.471 57.248 54.840 -0.105 0.000 0.753 122 L CB -1.290 40.782 42.059 0.023 0.000 0.890 122 L HN 0.153 nan 8.230 nan 0.000 0.432 123 P HA -0.131 nan 4.420 nan 0.000 0.216 123 P C 1.575 178.977 177.300 0.170 0.000 1.153 123 P CA 1.882 65.163 63.100 0.303 0.000 0.858 123 P CB -0.399 31.456 31.700 0.259 0.000 0.789 124 G N -0.676 108.157 108.800 0.054 0.000 2.443 124 G HA2 -0.220 3.744 3.960 0.006 0.000 0.219 124 G HA3 -0.220 3.744 3.960 0.006 0.000 0.219 124 G C 1.520 176.376 174.900 -0.074 0.000 1.131 124 G CA 0.497 45.596 45.100 -0.003 0.000 0.775 124 G HN 0.229 nan 8.290 nan 0.000 0.547 125 Q N -0.240 119.500 119.800 -0.099 0.000 2.269 125 Q HA 0.218 4.561 4.340 0.006 0.000 0.201 125 Q C 2.592 178.515 176.000 -0.128 0.000 0.946 125 Q CA 0.398 56.129 55.803 -0.119 0.000 0.877 125 Q CB -0.009 28.651 28.738 -0.130 0.000 0.963 125 Q HN 0.489 nan 8.270 nan 0.000 0.472 126 L N 0.087 121.182 121.223 -0.212 0.000 2.307 126 L HA 0.009 4.352 4.340 0.006 0.000 0.211 126 L C 2.406 178.957 176.870 -0.531 0.000 1.099 126 L CA 0.414 55.054 54.840 -0.333 0.000 0.816 126 L CB -0.217 41.447 42.059 -0.660 0.000 0.952 126 L HN 0.119 nan 8.230 nan 0.000 0.455 127 K N 0.893 121.005 120.400 -0.479 0.000 2.074 127 K HA -0.194 4.130 4.320 0.006 0.000 0.209 127 K C -0.559 175.873 176.600 -0.280 0.000 1.048 127 K CA 1.681 57.800 56.287 -0.279 0.000 0.926 127 K CB -0.709 31.798 32.500 0.012 0.000 0.713 127 K HN 0.150 nan 8.250 nan 0.000 0.444 128 P HA -0.153 nan 4.420 nan 0.000 0.216 128 P C 0.696 177.657 177.300 -0.565 0.000 1.150 128 P CA 1.308 64.101 63.100 -0.512 0.000 0.843 128 P CB -0.037 31.245 31.700 -0.696 0.000 0.787 129 F N -0.319 119.496 119.950 -0.226 0.000 2.206 129 F HA -0.077 4.452 4.527 0.004 0.000 0.298 129 F C 2.476 178.131 175.800 -0.242 0.000 1.090 129 F CA 1.012 58.866 58.000 -0.243 0.000 1.323 129 F CB -1.343 37.493 39.000 -0.273 0.000 1.028 129 F HN -0.062 nan 8.300 nan 0.000 0.492 130 E N 0.462 120.601 120.200 -0.101 0.000 2.058 130 E HA -0.180 4.174 4.350 0.006 0.000 0.194 130 E C 2.105 178.680 176.600 -0.041 0.000 0.997 130 E CA 2.259 58.634 56.400 -0.043 0.000 0.801 130 E CB -0.514 29.236 29.700 0.083 0.000 0.746 130 E HN 0.241 nan 8.360 nan 0.000 0.450 131 T N 0.929 115.441 114.554 -0.070 0.000 2.684 131 T HA -0.171 4.183 4.350 0.006 0.000 0.267 131 T C 1.841 176.496 174.700 -0.076 0.000 1.036 131 T CA 1.548 63.607 62.100 -0.068 0.000 1.148 131 T CB -0.359 68.452 68.868 -0.094 0.000 0.863 131 T HN 0.126 nan 8.240 nan 0.000 0.436 132 L N 0.340 121.502 121.223 -0.102 0.000 2.012 132 L HA -0.108 4.236 4.340 0.006 0.000 0.210 132 L C 2.594 179.418 176.870 -0.076 0.000 1.073 132 L CA 1.275 56.065 54.840 -0.082 0.000 0.748 132 L CB -0.682 41.333 42.059 -0.073 0.000 0.891 132 L HN 0.255 nan 8.230 nan 0.000 0.431 133 L N -0.255 120.908 121.223 -0.100 0.000 2.013 133 L HA -0.259 4.084 4.340 0.006 0.000 0.212 133 L C 2.911 179.744 176.870 -0.062 0.000 1.073 133 L CA 1.868 56.641 54.840 -0.111 0.000 0.753 133 L CB -0.660 41.307 42.059 -0.153 0.000 0.890 133 L HN 0.463 nan 8.230 nan 0.000 0.432 134 S N -0.971 114.702 115.700 -0.045 0.000 2.419 134 S HA -0.242 4.232 4.470 0.006 0.000 0.233 134 S C 1.686 176.270 174.600 -0.027 0.000 1.016 134 S CA 1.019 59.203 58.200 -0.027 0.000 0.974 134 S CB -0.292 62.899 63.200 -0.015 0.000 0.786 134 S HN 0.531 nan 8.310 nan 0.000 0.492 135 Q N 0.714 120.495 119.800 -0.033 0.000 2.360 135 Q HA 0.289 4.632 4.340 0.006 0.000 0.202 135 Q C -0.218 175.768 176.000 -0.022 0.000 0.915 135 Q CA -0.069 55.718 55.803 -0.027 0.000 0.943 135 Q CB 0.077 28.796 28.738 -0.032 0.000 1.064 135 Q HN 0.529 nan 8.270 nan 0.000 0.511 136 N N 0.710 119.395 118.700 -0.025 0.000 2.626 136 N HA 0.076 4.820 4.740 0.006 0.000 0.249 136 N C -1.132 174.369 175.510 -0.015 0.000 1.021 136 N CA -0.137 52.904 53.050 -0.015 0.000 0.886 136 N CB 0.434 38.914 38.487 -0.012 0.000 1.149 136 N HN -0.020 nan 8.380 nan 0.000 0.517 137 Q N 2.196 121.990 119.800 -0.010 0.000 2.457 137 Q HA -0.204 4.140 4.340 0.006 0.000 0.283 137 Q C 0.664 176.652 176.000 -0.021 0.000 1.234 137 Q CA 0.905 56.701 55.803 -0.012 0.000 0.877 137 Q CB -1.638 27.094 28.738 -0.010 0.000 1.250 137 Q HN 1.014 nan 8.270 nan 0.000 0.481 138 G N -1.621 107.168 108.800 -0.019 0.000 2.233 138 G HA2 -0.187 3.777 3.960 0.006 0.000 0.270 138 G HA3 -0.187 3.777 3.960 0.006 0.000 0.270 138 G C 0.752 175.638 174.900 -0.024 0.000 1.011 138 G CA 0.851 45.939 45.100 -0.020 0.000 0.762 138 G HN 1.612 nan 8.290 nan 0.000 0.511 139 G N -1.278 107.501 108.800 -0.034 0.000 2.143 139 G HA2 -0.283 3.681 3.960 0.006 0.000 0.248 139 G HA3 -0.283 3.681 3.960 0.006 0.000 0.248 139 G C 1.044 175.920 174.900 -0.040 0.000 0.991 139 G CA 1.234 46.308 45.100 -0.044 0.000 0.689 139 G HN 0.768 nan 8.290 nan 0.000 0.522 140 K N 0.003 120.370 120.400 -0.055 0.000 2.426 140 K HA 0.131 4.455 4.320 0.006 0.000 0.193 140 K C 2.078 178.579 176.600 -0.165 0.000 1.028 140 K CA 1.535 57.775 56.287 -0.079 0.000 1.047 140 K CB 0.196 32.659 32.500 -0.061 0.000 0.821 140 K HN 0.755 nan 8.250 nan 0.000 0.513 141 T N -2.588 111.842 114.554 -0.207 0.000 2.638 141 T HA 0.362 4.716 4.350 0.006 0.000 0.169 141 T C 0.424 174.723 174.700 -0.668 0.000 0.790 141 T CA -0.376 61.428 62.100 -0.495 0.000 1.151 141 T CB -0.006 68.713 68.868 -0.247 0.000 2.581 141 T HN -0.127 nan 8.240 nan 0.000 0.391 142 F N -0.602 119.387 119.950 0.065 0.000 2.671 142 F HA 0.683 5.213 4.527 0.006 0.000 0.373 142 F C 1.241 177.057 175.800 0.026 0.000 1.122 142 F CA -1.435 56.628 58.000 0.105 0.000 1.082 142 F CB 0.662 39.674 39.000 0.020 0.000 1.399 142 F HN 0.196 nan 8.300 nan 0.000 0.509 143 I N 0.332 121.027 120.570 0.208 0.000 2.439 143 I HA 0.072 4.246 4.170 0.006 0.000 0.251 143 I C -0.045 176.070 176.117 -0.002 0.000 1.139 143 I CA 1.145 62.429 61.300 -0.026 0.000 1.438 143 I CB 0.073 38.017 38.000 -0.093 0.000 1.085 143 I HN 0.089 nan 8.210 nan 0.000 0.427 144 V N 1.135 121.071 119.914 0.036 0.000 2.577 144 V HA 0.715 4.839 4.120 0.006 0.000 0.303 144 V C 0.437 176.566 176.094 0.058 0.000 1.042 144 V CA -0.360 61.950 62.300 0.017 0.000 0.872 144 V CB 0.529 32.334 31.823 -0.030 0.000 0.998 144 V HN 0.574 nan 8.190 nan 0.000 0.423 145 G N 5.026 113.861 108.800 0.058 0.000 2.601 145 G HA2 -0.227 3.737 3.960 0.006 0.000 0.261 145 G HA3 -0.227 3.737 3.960 0.006 0.000 0.261 145 G C 0.093 175.084 174.900 0.152 0.000 1.289 145 G CA 0.551 45.696 45.100 0.075 0.000 0.920 145 G HN 1.153 nan 8.290 nan 0.000 0.571 146 D N -0.118 120.373 120.400 0.151 0.000 2.440 146 D HA 0.256 4.900 4.640 0.006 0.000 0.216 146 D C 0.888 177.376 176.300 0.315 0.000 1.150 146 D CA 0.846 54.993 54.000 0.246 0.000 0.832 146 D CB 0.002 40.884 40.800 0.138 0.000 0.992 146 D HN 1.019 nan 8.370 nan 0.000 0.502 147 Q N -0.629 119.224 119.800 0.089 0.000 2.423 147 Q HA 0.445 4.789 4.340 0.006 0.000 0.278 147 Q C -0.679 174.825 176.000 -0.826 0.000 1.097 147 Q CA -1.160 54.455 55.803 -0.313 0.000 0.809 147 Q CB 1.993 30.634 28.738 -0.162 0.000 1.391 147 Q HN 0.107 nan 8.270 nan 0.000 0.428 148 I N 2.126 121.889 120.570 -1.346 0.000 2.754 148 I HA 0.143 4.317 4.170 0.006 0.000 0.285 148 I C -0.387 175.448 176.117 -0.470 0.000 1.166 148 I CA 0.420 61.030 61.300 -1.149 0.000 1.417 148 I CB 0.778 38.207 38.000 -0.951 0.000 1.382 148 I HN 0.946 nan 8.210 nan 0.000 0.588 149 S N 4.947 120.433 115.700 -0.357 0.000 2.704 149 S HA 0.352 4.826 4.470 0.006 0.000 0.296 149 S C 0.510 175.010 174.600 -0.167 0.000 1.138 149 S CA -0.678 57.380 58.200 -0.236 0.000 0.875 149 S CB 1.108 64.095 63.200 -0.355 0.000 1.151 149 S HN 0.650 nan 8.310 nan 0.000 0.500 150 F N 0.071 119.967 119.950 -0.091 0.000 2.269 150 F HA 0.194 4.724 4.527 0.006 0.000 0.301 150 F C 2.178 177.955 175.800 -0.039 0.000 1.082 150 F CA 0.760 58.748 58.000 -0.020 0.000 1.360 150 F CB -1.049 37.841 39.000 -0.183 0.000 1.041 150 F HN 0.638 nan 8.300 nan 0.000 0.512 151 A N 0.726 123.058 122.820 -0.814 0.000 1.969 151 A HA -0.153 4.171 4.320 0.006 0.000 0.218 151 A C 2.020 179.478 177.584 -0.212 0.000 1.169 151 A CA 1.687 53.427 52.037 -0.495 0.000 0.635 151 A CB -0.929 17.729 19.000 -0.570 0.000 0.810 151 A HN 0.479 nan 8.150 nan 0.000 0.445 152 D N -1.072 119.199 120.400 -0.215 0.000 2.117 152 D HA -0.168 4.475 4.640 0.006 0.000 0.197 152 D C 1.604 177.794 176.300 -0.183 0.000 0.987 152 D CA 1.523 55.440 54.000 -0.140 0.000 0.829 152 D CB -0.258 40.388 40.800 -0.257 0.000 0.961 152 D HN 0.623 nan 8.370 nan 0.000 0.460 153 Y N 0.942 121.209 120.300 -0.054 0.000 2.242 153 Y HA -0.115 4.439 4.550 0.006 0.000 0.291 153 Y C 2.280 178.154 175.900 -0.043 0.000 1.137 153 Y CA 0.717 58.784 58.100 -0.055 0.000 1.181 153 Y CB -0.474 37.940 38.460 -0.076 0.000 0.989 153 Y HN -0.065 nan 8.280 nan 0.000 0.527 154 N N 0.486 119.248 118.700 0.103 0.000 2.106 154 N HA -0.147 4.597 4.740 0.006 0.000 0.188 154 N C 1.827 177.314 175.510 -0.037 0.000 1.029 154 N CA 0.931 54.002 53.050 0.035 0.000 0.848 154 N CB -0.488 38.023 38.487 0.040 0.000 1.007 154 N HN 0.285 nan 8.380 nan 0.000 0.423 155 L N 0.499 121.670 121.223 -0.087 0.000 2.012 155 L HA -0.052 4.291 4.340 0.006 0.000 0.210 155 L C 2.140 178.978 176.870 -0.053 0.000 1.073 155 L CA 1.374 56.111 54.840 -0.173 0.000 0.748 155 L CB -1.122 40.816 42.059 -0.202 0.000 0.891 155 L HN 0.282 nan 8.230 nan 0.000 0.431 156 L N -0.106 121.130 121.223 0.021 0.000 2.012 156 L HA -0.249 4.094 4.340 0.006 0.000 0.210 156 L C 2.209 179.094 176.870 0.026 0.000 1.073 156 L CA 2.402 57.250 54.840 0.013 0.000 0.748 156 L CB -1.111 40.907 42.059 -0.068 0.000 0.891 156 L HN 0.522 nan 8.230 nan 0.000 0.431 157 D N -0.928 119.497 120.400 0.043 0.000 2.104 157 D HA -0.266 4.378 4.640 0.006 0.000 0.194 157 D C 2.180 178.488 176.300 0.013 0.000 0.994 157 D CA 1.729 55.765 54.000 0.059 0.000 0.830 157 D CB -0.243 40.597 40.800 0.067 0.000 0.959 157 D HN 0.344 nan 8.370 nan 0.000 0.452 158 L N -0.067 121.141 121.223 -0.024 0.000 2.042 158 L HA -0.080 4.264 4.340 0.006 0.000 0.210 158 L C 2.179 179.089 176.870 0.068 0.000 1.076 158 L CA 1.426 56.252 54.840 -0.023 0.000 0.749 158 L CB -0.292 41.696 42.059 -0.117 0.000 0.893 158 L HN 0.190 nan 8.230 nan 0.000 0.432 159 L N -1.566 119.664 121.223 0.012 0.000 2.109 159 L HA -0.177 4.167 4.340 0.006 0.000 0.207 159 L C 2.448 179.376 176.870 0.098 0.000 1.086 159 L CA 0.901 55.773 54.840 0.053 0.000 0.760 159 L CB -0.517 41.565 42.059 0.039 0.000 0.910 159 L HN 0.283 nan 8.230 nan 0.000 0.437 160 L N 0.344 121.609 121.223 0.071 0.000 2.012 160 L HA -0.237 4.107 4.340 0.006 0.000 0.210 160 L C 2.602 179.510 176.870 0.064 0.000 1.073 160 L CA 1.604 56.491 54.840 0.079 0.000 0.748 160 L CB -0.582 41.536 42.059 0.097 0.000 0.891 160 L HN 0.341 nan 8.230 nan 0.000 0.431 161 I N -3.152 117.419 120.570 0.002 0.000 2.394 161 I HA -0.250 3.924 4.170 0.006 0.000 0.251 161 I C 2.237 178.278 176.117 -0.127 0.000 1.136 161 I CA 1.510 62.745 61.300 -0.108 0.000 1.425 161 I CB -0.690 37.112 38.000 -0.331 0.000 1.079 161 I HN 0.198 nan 8.210 nan 0.000 0.425 162 H N 1.401 120.459 119.070 -0.021 0.000 2.423 162 H HA -0.019 4.539 4.556 0.003 0.000 0.297 162 H C 2.089 177.489 175.328 0.119 0.000 1.075 162 H CA 1.700 57.804 56.048 0.093 0.000 1.342 162 H CB -0.024 29.794 29.762 0.094 0.000 1.395 162 H HN 0.476 nan 8.280 nan 0.000 0.530 163 E N -0.115 120.189 120.200 0.174 0.000 2.204 163 E HA -0.111 4.243 4.350 0.006 0.000 0.194 163 E C 2.005 178.672 176.600 0.111 0.000 0.989 163 E CA 0.946 57.429 56.400 0.138 0.000 0.824 163 E CB 0.163 29.931 29.700 0.113 0.000 0.756 163 E HN 0.255 nan 8.360 nan 0.000 0.477 164 V N 1.134 121.105 119.914 0.096 0.000 2.379 164 V HA -0.202 3.922 4.120 0.006 0.000 0.245 164 V C 2.207 178.362 176.094 0.102 0.000 1.044 164 V CA 1.107 63.458 62.300 0.085 0.000 1.036 164 V CB -0.242 31.623 31.823 0.071 0.000 0.664 164 V HN 0.213 nan 8.190 nan 0.000 0.453 165 L N 0.548 121.844 121.223 0.121 0.000 2.056 165 L HA 0.143 4.487 4.340 0.006 0.000 0.207 165 L C 1.255 178.207 176.870 0.137 0.000 1.078 165 L CA 2.134 57.058 54.840 0.140 0.000 0.749 165 L CB -0.328 41.821 42.059 0.149 0.000 0.901 165 L HN 0.239 nan 8.230 nan 0.000 0.433 166 A N -0.478 122.437 122.820 0.159 0.000 3.082 166 A HA 0.583 4.906 4.320 0.006 0.000 0.328 166 A C -2.562 175.105 177.584 0.137 0.000 1.089 166 A CA -1.133 50.997 52.037 0.156 0.000 0.802 166 A CB -0.303 18.822 19.000 0.209 0.000 1.138 166 A HN 0.080 nan 8.150 nan 0.000 0.474 167 P HA 0.240 nan 4.420 nan 0.000 0.262 167 P C 1.212 178.565 177.300 0.089 0.000 1.182 167 P CA 2.246 65.401 63.100 0.091 0.000 0.761 167 P CB 0.696 32.438 31.700 0.071 0.000 0.795 168 G N 2.436 111.290 108.800 0.090 0.000 2.159 168 G HA2 -0.371 3.593 3.960 0.006 0.000 0.256 168 G HA3 -0.371 3.593 3.960 0.006 0.000 0.256 168 G C 1.108 176.072 174.900 0.105 0.000 0.977 168 G CA 0.206 45.355 45.100 0.082 0.000 0.652 168 G HN 0.714 nan 8.290 nan 0.000 0.531 169 C N -0.578 118.809 119.300 0.144 0.000 2.419 169 C HA 0.367 4.831 4.460 0.006 0.000 0.283 169 C C 2.409 177.559 174.990 0.268 0.000 1.373 169 C CA 1.128 60.262 59.018 0.194 0.000 1.781 169 C CB -1.140 26.733 27.740 0.222 0.000 1.886 169 C HN 0.469 nan 8.230 nan 0.000 0.520 170 L N 0.965 122.326 121.223 0.230 0.000 2.592 170 L HA 0.117 4.460 4.340 0.006 0.000 0.227 170 L C 1.683 178.660 176.870 0.178 0.000 1.127 170 L CA 0.336 55.351 54.840 0.292 0.000 0.884 170 L CB -0.588 41.601 42.059 0.216 0.000 1.065 170 L HN 0.201 nan 8.230 nan 0.000 0.457 171 D N 1.472 121.924 120.400 0.086 0.000 2.218 171 D HA -0.155 4.489 4.640 0.006 0.000 0.204 171 D C 2.108 178.351 176.300 -0.094 0.000 0.976 171 D CA 1.337 55.342 54.000 0.007 0.000 0.853 171 D CB 0.202 41.003 40.800 0.001 0.000 0.939 171 D HN 0.325 nan 8.370 nan 0.000 0.481 172 A N -0.564 122.114 122.820 -0.237 0.000 2.208 172 A HA 0.076 4.400 4.320 0.006 0.000 0.209 172 A C 0.125 177.193 177.584 -0.860 0.000 1.161 172 A CA 0.113 51.787 52.037 -0.605 0.000 0.782 172 A CB -0.169 18.317 19.000 -0.857 0.000 0.816 172 A HN 0.071 nan 8.150 nan 0.000 0.477 173 F N -1.071 118.888 119.950 0.014 0.000 2.686 173 F HA 0.358 4.885 4.527 -0.001 0.000 0.365 173 F C -2.186 173.623 175.800 0.014 0.000 1.196 173 F CA -2.335 55.672 58.000 0.011 0.000 1.198 173 F CB 1.440 40.451 39.000 0.018 0.000 1.454 173 F HN -0.037 nan 8.300 nan 0.000 0.539 174 P HA -0.142 nan 4.420 nan 0.000 0.216 174 P C 1.821 179.173 177.300 0.086 0.000 1.150 174 P CA 1.480 64.622 63.100 0.070 0.000 0.837 174 P CB 0.422 32.139 31.700 0.029 0.000 0.786 175 L N -1.692 119.586 121.223 0.092 0.000 2.044 175 L HA -0.115 4.229 4.340 0.006 0.000 0.205 175 L C 2.509 179.429 176.870 0.084 0.000 1.075 175 L CA 1.191 56.069 54.840 0.063 0.000 0.747 175 L CB -1.050 41.024 42.059 0.026 0.000 0.903 175 L HN -0.058 nan 8.230 nan 0.000 0.435 176 L N -0.762 120.521 121.223 0.101 0.000 2.042 176 L HA -0.209 4.135 4.340 0.006 0.000 0.210 176 L C 2.765 179.745 176.870 0.184 0.000 1.076 176 L CA 1.065 55.972 54.840 0.111 0.000 0.749 176 L CB -0.480 41.626 42.059 0.078 0.000 0.893 176 L HN 0.209 nan 8.230 nan 0.000 0.432 177 S N -0.187 115.609 115.700 0.161 0.000 2.356 177 S HA -0.182 4.292 4.470 0.006 0.000 0.223 177 S C 2.158 176.820 174.600 0.103 0.000 1.032 177 S CA 1.338 59.615 58.200 0.127 0.000 1.005 177 S CB -0.281 62.982 63.200 0.105 0.000 0.867 177 S HN 0.514 nan 8.310 nan 0.000 0.449 178 A N 0.219 123.096 122.820 0.097 0.000 1.930 178 A HA -0.075 4.249 4.320 0.006 0.000 0.217 178 A C 1.932 179.563 177.584 0.078 0.000 1.175 178 A CA 1.425 53.501 52.037 0.066 0.000 0.627 178 A CB -0.896 18.133 19.000 0.047 0.000 0.815 178 A HN 0.613 nan 8.150 nan 0.000 0.443 179 Y N 0.702 120.982 120.300 -0.033 0.000 2.128 179 Y HA -0.206 4.347 4.550 0.006 0.000 0.284 179 Y C 2.258 178.131 175.900 -0.045 0.000 1.154 179 Y CA 2.067 60.132 58.100 -0.058 0.000 1.149 179 Y CB -0.373 38.055 38.460 -0.054 0.000 0.976 179 Y HN 0.062 nan 8.280 nan 0.000 0.505 180 V N 0.371 120.308 119.914 0.038 0.000 2.287 180 V HA -0.303 3.821 4.120 0.006 0.000 0.248 180 V C 2.642 178.685 176.094 -0.084 0.000 1.053 180 V CA 2.024 64.287 62.300 -0.062 0.000 1.027 180 V CB -1.615 30.235 31.823 0.044 0.000 0.646 180 V HN 0.655 nan 8.190 nan 0.000 0.447 181 G N -0.645 108.136 108.800 -0.032 0.000 2.446 181 G HA2 -0.311 3.652 3.960 0.006 0.000 0.217 181 G HA3 -0.311 3.652 3.960 0.006 0.000 0.217 181 G C 1.729 176.590 174.900 -0.065 0.000 1.168 181 G CA 1.071 46.151 45.100 -0.032 0.000 0.771 181 G HN 0.434 nan 8.290 nan 0.000 0.551 182 R N -0.229 120.216 120.500 -0.092 0.000 2.062 182 R HA 0.110 4.454 4.340 0.006 0.000 0.231 182 R C 2.668 178.880 176.300 -0.146 0.000 1.136 182 R CA 1.021 57.053 56.100 -0.115 0.000 0.948 182 R CB -0.396 29.822 30.300 -0.136 0.000 0.845 182 R HN 0.357 nan 8.270 nan 0.000 0.430 183 L N 0.139 121.212 121.223 -0.251 0.000 2.042 183 L HA -0.167 4.177 4.340 0.006 0.000 0.210 183 L C 2.372 179.166 176.870 -0.126 0.000 1.076 183 L CA 1.409 56.107 54.840 -0.237 0.000 0.749 183 L CB -0.393 41.404 42.059 -0.438 0.000 0.893 183 L HN 0.258 nan 8.230 nan 0.000 0.432 184 S N -0.168 115.462 115.700 -0.117 0.000 2.442 184 S HA -0.103 4.370 4.470 0.006 0.000 0.236 184 S C 1.890 176.469 174.600 -0.034 0.000 1.007 184 S CA 1.072 59.235 58.200 -0.061 0.000 0.965 184 S CB -0.133 63.037 63.200 -0.051 0.000 0.773 184 S HN 0.502 nan 8.310 nan 0.000 0.504 185 A N 1.034 123.832 122.820 -0.036 0.000 2.218 185 A HA 0.195 4.519 4.320 0.006 0.000 0.209 185 A C 0.821 178.404 177.584 -0.002 0.000 1.168 185 A CA -0.229 51.798 52.037 -0.017 0.000 0.804 185 A CB -0.050 18.937 19.000 -0.022 0.000 0.834 185 A HN 0.341 nan 8.150 nan 0.000 0.482 186 R N 0.635 121.136 120.500 0.003 0.000 2.504 186 R HA 0.079 4.422 4.340 0.006 0.000 0.291 186 R C -1.819 174.504 176.300 0.039 0.000 0.974 186 R CA -0.938 55.179 56.100 0.029 0.000 1.077 186 R CB 0.031 30.361 30.300 0.050 0.000 0.926 186 R HN 0.158 nan 8.270 nan 0.000 0.407 187 P HA -0.271 nan 4.420 nan 0.000 0.214 187 P C 0.526 177.859 177.300 0.054 0.000 1.169 187 P CA 1.554 64.678 63.100 0.039 0.000 0.908 187 P CB 0.205 31.927 31.700 0.036 0.000 0.791 188 K N -1.332 119.106 120.400 0.064 0.000 2.097 188 K HA -0.129 4.195 4.320 0.006 0.000 0.206 188 K C 2.011 178.680 176.600 0.116 0.000 1.049 188 K CA 0.987 57.324 56.287 0.083 0.000 0.933 188 K CB -0.872 31.671 32.500 0.072 0.000 0.717 188 K HN 0.052 nan 8.250 nan 0.000 0.442 189 L N 2.130 123.415 121.223 0.103 0.000 2.027 189 L HA -0.158 4.186 4.340 0.006 0.000 0.206 189 L C 2.281 179.213 176.870 0.103 0.000 1.074 189 L CA 1.817 56.733 54.840 0.127 0.000 0.745 189 L CB -0.540 41.588 42.059 0.114 0.000 0.898 189 L HN 0.027 nan 8.230 nan 0.000 0.433 190 K N -0.735 119.696 120.400 0.052 0.000 2.044 190 K HA -0.237 4.087 4.320 0.006 0.000 0.210 190 K C 1.957 178.568 176.600 0.019 0.000 1.049 190 K CA 1.723 58.020 56.287 0.016 0.000 0.927 190 K CB -0.284 32.224 32.500 0.013 0.000 0.713 190 K HN 0.446 nan 8.250 nan 0.000 0.443 191 A N 0.651 123.504 122.820 0.055 0.000 1.877 191 A HA -0.171 4.152 4.320 0.006 0.000 0.216 191 A C 2.020 179.646 177.584 0.070 0.000 1.186 191 A CA 1.487 53.558 52.037 0.057 0.000 0.620 191 A CB -0.843 18.202 19.000 0.074 0.000 0.822 191 A HN 0.544 nan 8.150 nan 0.000 0.443 192 F N 0.649 120.590 119.950 -0.015 0.000 2.102 192 F HA -0.131 4.400 4.527 0.006 0.000 0.298 192 F C 1.875 177.616 175.800 -0.098 0.000 1.105 192 F CA 1.720 59.716 58.000 -0.006 0.000 1.239 192 F CB -0.366 38.652 39.000 0.031 0.000 0.991 192 F HN 0.130 nan 8.300 nan 0.000 0.474 193 L N -0.069 120.963 121.223 -0.318 0.000 2.187 193 L HA -0.201 4.143 4.340 0.006 0.000 0.213 193 L C 2.540 179.202 176.870 -0.346 0.000 1.100 193 L CA 1.121 55.563 54.840 -0.664 0.000 0.765 193 L CB -0.978 40.834 42.059 -0.412 0.000 0.904 193 L HN 0.309 nan 8.230 nan 0.000 0.437 194 A N -0.734 121.984 122.820 -0.170 0.000 2.178 194 A HA 0.031 4.355 4.320 0.006 0.000 0.211 194 A C 1.352 178.903 177.584 -0.054 0.000 1.157 194 A CA 0.447 52.443 52.037 -0.067 0.000 0.780 194 A CB -0.225 18.755 19.000 -0.035 0.000 0.828 194 A HN 0.419 nan 8.150 nan 0.000 0.476 195 S N -0.357 115.278 115.700 -0.108 0.000 2.592 195 S HA 0.329 4.802 4.470 0.006 0.000 0.271 195 S C -1.741 172.828 174.600 -0.052 0.000 1.326 195 S CA -0.870 57.284 58.200 -0.076 0.000 1.024 195 S CB 0.878 64.025 63.200 -0.089 0.000 0.921 195 S HN 0.034 nan 8.310 nan 0.000 0.527 196 P HA -0.184 nan 4.420 nan 0.000 0.217 196 P C 1.453 178.745 177.300 -0.013 0.000 1.148 196 P CA 1.654 64.746 63.100 -0.013 0.000 0.828 196 P CB -0.085 31.610 31.700 -0.007 0.000 0.783 197 E N -1.834 118.357 120.200 -0.016 0.000 2.265 197 E HA -0.236 4.118 4.350 0.006 0.000 0.196 197 E C 1.711 178.324 176.600 0.021 0.000 0.996 197 E CA 0.886 57.300 56.400 0.022 0.000 0.832 197 E CB -0.709 29.035 29.700 0.074 0.000 0.756 197 E HN 0.305 nan 8.360 nan 0.000 0.491 198 Y N 0.616 120.765 120.300 -0.251 0.000 2.284 198 Y HA 0.055 4.608 4.550 0.006 0.000 0.293 198 Y C 2.183 178.005 175.900 -0.130 0.000 1.140 198 Y CA 0.817 58.752 58.100 -0.276 0.000 1.153 198 Y CB 0.002 38.078 38.460 -0.640 0.000 1.114 198 Y HN -0.114 nan 8.280 nan 0.000 0.521 199 V N 1.515 121.467 119.914 0.063 0.000 2.392 199 V HA -0.292 3.832 4.120 0.006 0.000 0.249 199 V C 1.249 177.308 176.094 -0.059 0.000 1.059 199 V CA 2.136 64.448 62.300 0.020 0.000 1.051 199 V CB -0.671 31.188 31.823 0.060 0.000 0.658 199 V HN 0.460 nan 8.190 nan 0.000 0.455 200 N N -0.086 118.586 118.700 -0.047 0.000 2.398 200 N HA 0.167 4.911 4.740 0.006 0.000 0.188 200 N C 0.202 175.683 175.510 -0.049 0.000 1.122 200 N CA 0.286 53.313 53.050 -0.038 0.000 0.866 200 N CB -0.041 38.435 38.487 -0.018 0.000 0.970 200 N HN 0.406 nan 8.380 nan 0.000 0.462 201 L N 2.123 123.295 121.223 -0.086 0.000 2.325 201 L HA 0.404 4.748 4.340 0.006 0.000 0.279 201 L C -1.976 174.832 176.870 -0.103 0.000 1.054 201 L CA -1.776 53.019 54.840 -0.074 0.000 0.804 201 L CB 1.290 43.310 42.059 -0.064 0.000 1.200 201 L HN -0.154 nan 8.230 nan 0.000 0.436 202 P HA 0.175 nan 4.420 nan 0.000 0.274 202 P C 0.850 178.116 177.300 -0.056 0.000 1.237 202 P CA -0.350 62.710 63.100 -0.067 0.000 0.793 202 P CB 1.384 33.050 31.700 -0.057 0.000 0.977 203 I N 0.416 120.958 120.570 -0.047 0.000 2.179 203 I HA -0.225 3.949 4.170 0.006 0.000 0.242 203 I C 0.977 177.135 176.117 0.067 0.000 1.088 203 I CA 1.669 62.970 61.300 0.002 0.000 1.357 203 I CB -0.484 37.537 38.000 0.035 0.000 1.051 203 I HN 0.448 nan 8.210 nan 0.000 0.409 204 N N -0.765 117.948 118.700 0.022 0.000 2.653 204 N HA 0.380 5.124 4.740 0.006 0.000 0.294 204 N C 0.657 176.168 175.510 0.003 0.000 1.305 204 N CA -0.140 52.934 53.050 0.041 0.000 0.827 204 N CB 1.028 39.424 38.487 -0.153 0.000 1.415 204 N HN -0.041 nan 8.380 nan 0.000 0.546 205 G N -0.694 108.160 108.800 0.090 0.000 2.939 205 G HA2 -0.099 3.865 3.960 0.006 0.000 0.210 205 G HA3 -0.099 3.865 3.960 0.006 0.000 0.210 205 G C 0.454 175.332 174.900 -0.037 0.000 1.160 205 G CA 0.157 45.267 45.100 0.016 0.000 0.770 205 G HN 0.679 nan 8.290 nan 0.000 0.543 206 N N -0.892 117.733 118.700 -0.126 0.000 2.197 206 N HA 0.199 4.943 4.740 0.006 0.000 0.228 206 N C 1.331 176.716 175.510 -0.208 0.000 1.212 206 N CA 0.297 53.250 53.050 -0.161 0.000 0.883 206 N CB 0.145 38.506 38.487 -0.210 0.000 1.107 206 N HN 0.293 nan 8.380 nan 0.000 0.519 207 G N 0.366 109.048 108.800 -0.197 0.000 2.184 207 G HA2 -0.306 3.658 3.960 0.006 0.000 0.264 207 G HA3 -0.306 3.658 3.960 0.006 0.000 0.264 207 G C -0.313 174.431 174.900 -0.261 0.000 0.975 207 G CA 0.446 45.433 45.100 -0.188 0.000 0.642 207 G HN 0.487 nan 8.290 nan 0.000 0.536 208 K N 0.376 120.552 120.400 -0.373 0.000 2.118 208 K HA 0.665 4.989 4.320 0.006 0.000 0.254 208 K C 0.447 176.813 176.600 -0.390 0.000 0.961 208 K CA -0.294 55.672 56.287 -0.535 0.000 0.876 208 K CB 1.325 33.334 32.500 -0.818 0.000 1.077 208 K HN 0.663 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.608 119.800 -0.320 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.760 55.803 -0.071 0.000 1.022 209 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481