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 1mik_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 1.463 121.396 119.914 0.032 0.000 2.962 2 V HA 0.668 4.790 4.120 0.004 0.000 0.313 2 V C -1.176 174.949 176.094 0.050 0.000 1.099 2 V CA -0.683 61.640 62.300 0.039 0.000 0.971 2 V CB 2.480 34.324 31.823 0.034 0.000 1.028 2 V HN 0.981 nan 8.190 nan 0.000 0.430 3 N N 5.470 124.209 118.700 0.065 0.000 2.492 3 N HA 0.317 5.059 4.740 0.004 0.000 0.262 3 N C -2.510 173.036 175.510 0.061 0.000 1.202 3 N CA -0.888 52.209 53.050 0.079 0.000 0.926 3 N CB 0.888 39.447 38.487 0.119 0.000 1.078 3 N HN 0.543 nan 8.380 nan 0.000 0.454 4 P HA 0.123 nan 4.420 nan 0.000 0.274 4 P C -0.684 176.652 177.300 0.060 0.000 1.231 4 P CA -0.114 63.021 63.100 0.059 0.000 0.790 4 P CB 0.698 32.437 31.700 0.064 0.000 0.951 5 T N 1.270 115.869 114.554 0.075 0.000 2.824 5 T HA 0.470 4.823 4.350 0.004 0.000 0.282 5 T C -0.034 174.751 174.700 0.141 0.000 0.993 5 T CA -0.464 61.689 62.100 0.088 0.000 0.967 5 T CB 1.090 69.999 68.868 0.067 0.000 0.960 5 T HN 0.372 nan 8.240 nan 0.000 0.441 6 V N 1.282 121.308 119.914 0.186 0.000 2.960 6 V HA 0.998 5.121 4.120 0.004 0.000 0.315 6 V C -1.026 175.233 176.094 0.275 0.000 1.087 6 V CA -1.375 61.060 62.300 0.224 0.000 0.982 6 V CB 1.622 33.573 31.823 0.214 0.000 1.039 6 V HN 0.815 nan 8.190 nan 0.000 0.437 7 F N 0.875 120.935 119.950 0.182 0.000 2.588 7 F HA 0.944 5.474 4.527 0.005 0.000 0.314 7 F C -1.850 174.204 175.800 0.424 0.000 1.069 7 F CA -1.401 56.683 58.000 0.140 0.000 0.931 7 F CB 1.968 41.015 39.000 0.077 0.000 1.260 7 F HN 0.463 nan 8.300 nan 0.000 0.465 8 F N 1.287 121.381 119.950 0.241 0.000 2.540 8 F HA 0.399 4.929 4.527 0.004 0.000 0.317 8 F C -0.846 175.143 175.800 0.315 0.000 1.104 8 F CA -1.480 56.644 58.000 0.206 0.000 0.913 8 F CB 1.930 41.150 39.000 0.366 0.000 1.170 8 F HN 0.465 nan 8.300 nan 0.000 0.450 9 D N 3.789 124.466 120.400 0.462 0.000 2.349 9 D HA 0.353 4.996 4.640 0.004 0.000 0.232 9 D C -0.070 176.377 176.300 0.245 0.000 1.071 9 D CA -0.107 54.094 54.000 0.335 0.000 0.832 9 D CB 1.432 42.414 40.800 0.303 0.000 1.086 9 D HN 0.061 nan 8.370 nan 0.000 0.504 10 I N 1.688 122.388 120.570 0.217 0.000 2.385 10 I HA 0.558 4.731 4.170 0.004 0.000 0.294 10 I C 0.518 176.700 176.117 0.109 0.000 0.988 10 I CA -0.906 60.502 61.300 0.179 0.000 1.265 10 I CB 0.921 39.020 38.000 0.164 0.000 1.388 10 I HN 0.259 nan 8.210 nan 0.000 0.480 11 A N 6.085 128.955 122.820 0.084 0.000 2.401 11 A HA 0.796 5.119 4.320 0.004 0.000 0.310 11 A C -1.053 176.521 177.584 -0.016 0.000 1.075 11 A CA -0.518 51.539 52.037 0.035 0.000 0.746 11 A CB 1.774 20.795 19.000 0.035 0.000 1.277 11 A HN 0.382 nan 8.150 nan 0.000 0.425 12 V N 2.222 122.092 119.914 -0.073 0.000 2.378 12 V HA 0.368 4.490 4.120 0.004 0.000 0.288 12 V C -0.566 175.440 176.094 -0.146 0.000 1.016 12 V CA -0.290 61.894 62.300 -0.193 0.000 0.840 12 V CB 0.943 32.549 31.823 -0.362 0.000 0.994 12 V HN 0.995 nan 8.190 nan 0.000 0.431 13 D N 4.531 124.857 120.400 -0.124 0.000 2.701 13 D HA -0.193 4.450 4.640 0.004 0.000 0.235 13 D C 1.400 177.673 176.300 -0.045 0.000 1.155 13 D CA 1.955 55.909 54.000 -0.077 0.000 0.649 13 D CB -1.032 39.718 40.800 -0.084 0.000 1.050 13 D HN 1.366 nan 8.370 nan 0.000 0.425 14 G N -0.910 107.871 108.800 -0.031 0.000 2.212 14 G HA2 -0.346 3.616 3.960 0.004 0.000 0.266 14 G HA3 -0.346 3.616 3.960 0.004 0.000 0.266 14 G C 0.055 174.951 174.900 -0.006 0.000 0.978 14 G CA 0.465 45.558 45.100 -0.012 0.000 0.632 14 G HN 0.462 nan 8.290 nan 0.000 0.537 15 E N 1.601 121.791 120.200 -0.016 0.000 2.200 15 E HA 0.360 4.713 4.350 0.004 0.000 0.283 15 E C -2.538 174.066 176.600 0.006 0.000 1.015 15 E CA -1.864 54.534 56.400 -0.004 0.000 0.819 15 E CB 1.366 31.061 29.700 -0.009 0.000 1.081 15 E HN 0.167 nan 8.360 nan 0.000 0.397 16 P HA -0.029 nan 4.420 nan 0.000 0.267 16 P C 0.133 177.456 177.300 0.037 0.000 1.205 16 P CA -0.062 63.059 63.100 0.035 0.000 0.765 16 P CB 0.624 32.346 31.700 0.038 0.000 0.828 17 L N 3.398 124.650 121.223 0.049 0.000 2.356 17 L HA 0.579 4.922 4.340 0.004 0.000 0.193 17 L C 0.878 177.781 176.870 0.055 0.000 1.087 17 L CA 1.784 56.657 54.840 0.055 0.000 0.817 17 L CB -0.603 41.494 42.059 0.064 0.000 1.035 17 L HN 0.602 nan 8.230 nan 0.000 0.482 18 G N -0.946 107.894 108.800 0.067 0.000 2.320 18 G HA2 0.294 4.257 3.960 0.004 0.000 0.296 18 G HA3 0.294 4.257 3.960 0.004 0.000 0.296 18 G C -1.647 173.306 174.900 0.088 0.000 1.306 18 G CA -0.702 44.434 45.100 0.059 0.000 0.836 18 G HN 0.210 nan 8.290 nan 0.000 0.517 19 R N -0.480 120.060 120.500 0.066 0.000 2.460 19 R HA 0.722 5.065 4.340 0.004 0.000 0.303 19 R C -1.207 175.106 176.300 0.021 0.000 0.968 19 R CA -0.504 55.655 56.100 0.099 0.000 0.889 19 R CB 1.845 32.181 30.300 0.061 0.000 1.123 19 R HN 0.398 nan 8.270 nan 0.000 0.455 20 V N 2.943 122.857 119.914 -0.000 0.000 2.540 20 V HA 0.413 4.536 4.120 0.004 0.000 0.302 20 V C -0.531 175.275 176.094 -0.479 0.000 1.035 20 V CA -0.708 61.431 62.300 -0.269 0.000 0.873 20 V CB 1.933 33.547 31.823 -0.348 0.000 0.992 20 V HN 0.842 nan 8.190 nan 0.000 0.428 21 S N 3.977 119.361 115.700 -0.527 0.000 2.537 21 S HA 0.868 5.341 4.470 0.004 0.000 0.301 21 S C -0.989 173.208 174.600 -0.672 0.000 1.092 21 S CA -0.374 57.568 58.200 -0.430 0.000 1.048 21 S CB 1.276 64.392 63.200 -0.141 0.000 1.053 21 S HN 0.460 nan 8.310 nan 0.000 0.501 22 F N 0.850 120.725 119.950 -0.124 0.000 2.576 22 F HA 0.481 5.011 4.527 0.005 0.000 0.313 22 F C 0.229 175.911 175.800 -0.196 0.000 1.078 22 F CA -0.885 56.981 58.000 -0.223 0.000 0.921 22 F CB 1.407 40.190 39.000 -0.362 0.000 1.232 22 F HN 0.489 nan 8.300 nan 0.000 0.459 23 E N 3.171 123.330 120.200 -0.069 0.000 2.175 23 E HA 0.558 4.910 4.350 0.004 0.000 0.278 23 E C -1.605 174.755 176.600 -0.400 0.000 0.969 23 E CA -0.536 55.783 56.400 -0.135 0.000 0.796 23 E CB 1.066 30.723 29.700 -0.071 0.000 1.104 23 E HN 0.629 nan 8.360 nan 0.000 0.395 24 L N 4.639 125.704 121.223 -0.264 0.000 2.282 24 L HA 0.351 4.694 4.340 0.004 0.000 0.288 24 L C -0.512 176.261 176.870 -0.161 0.000 1.033 24 L CA -0.959 53.699 54.840 -0.304 0.000 0.807 24 L CB 0.749 42.790 42.059 -0.030 0.000 1.209 24 L HN 0.623 nan 8.230 nan 0.000 0.423 25 F N 2.179 122.145 119.950 0.027 0.000 2.659 25 F HA 0.201 4.731 4.527 0.005 0.000 0.360 25 F C 1.448 177.278 175.800 0.049 0.000 1.218 25 F CA -0.610 57.404 58.000 0.024 0.000 1.317 25 F CB -0.546 38.454 39.000 -0.001 0.000 1.697 25 F HN 0.592 nan 8.300 nan 0.000 0.637 26 A N 0.730 123.662 122.820 0.187 0.000 2.070 26 A HA -0.183 4.140 4.320 0.004 0.000 0.220 26 A C 2.166 179.815 177.584 0.108 0.000 1.159 26 A CA 1.616 53.729 52.037 0.128 0.000 0.656 26 A CB -0.470 18.585 19.000 0.092 0.000 0.800 26 A HN 0.560 nan 8.150 nan 0.000 0.453 27 D N -0.391 120.079 120.400 0.116 0.000 2.269 27 D HA -0.113 4.530 4.640 0.004 0.000 0.208 27 D C 1.466 177.801 176.300 0.059 0.000 0.963 27 D CA 1.158 55.202 54.000 0.073 0.000 0.864 27 D CB -0.170 40.664 40.800 0.057 0.000 0.936 27 D HN 0.504 nan 8.370 nan 0.000 0.505 28 K N -0.138 120.315 120.400 0.088 0.000 2.387 28 K HA 0.135 4.458 4.320 0.004 0.000 0.197 28 K C 0.462 177.106 176.600 0.073 0.000 1.127 28 K CA 0.429 56.752 56.287 0.059 0.000 0.950 28 K CB 1.911 34.429 32.500 0.029 0.000 1.017 28 K HN 0.091 nan 8.250 nan 0.000 0.519 29 V N -0.197 119.788 119.914 0.117 0.000 2.464 29 V HA 0.221 4.344 4.120 0.004 0.000 0.255 29 V C -2.288 173.867 176.094 0.102 0.000 0.946 29 V CA -1.476 60.887 62.300 0.104 0.000 0.988 29 V CB 0.901 32.812 31.823 0.147 0.000 1.210 29 V HN -0.103 nan 8.190 nan 0.000 0.523 30 P HA -0.209 nan 4.420 nan 0.000 0.215 30 P C 1.489 178.821 177.300 0.053 0.000 1.153 30 P CA 1.637 64.773 63.100 0.060 0.000 0.853 30 P CB 0.630 32.353 31.700 0.039 0.000 0.788 31 K N -0.548 119.867 120.400 0.026 0.000 2.057 31 K HA -0.075 4.248 4.320 0.004 0.000 0.206 31 K C 2.050 178.679 176.600 0.048 0.000 1.050 31 K CA 1.853 58.135 56.287 -0.007 0.000 0.935 31 K CB -0.395 32.017 32.500 -0.147 0.000 0.715 31 K HN 0.041 nan 8.250 nan 0.000 0.439 32 T N 0.547 115.159 114.554 0.097 0.000 2.812 32 T HA -0.051 4.302 4.350 0.004 0.000 0.264 32 T C 1.856 176.525 174.700 -0.052 0.000 1.042 32 T CA 1.094 63.249 62.100 0.093 0.000 1.140 32 T CB -0.214 68.697 68.868 0.072 0.000 0.870 32 T HN 0.357 nan 8.240 nan 0.000 0.445 33 A N 1.669 124.520 122.820 0.052 0.000 1.902 33 A HA -0.132 4.191 4.320 0.004 0.000 0.217 33 A C 2.229 179.873 177.584 0.100 0.000 1.181 33 A CA 1.968 54.076 52.037 0.117 0.000 0.623 33 A CB -0.619 18.463 19.000 0.136 0.000 0.818 33 A HN 0.450 nan 8.150 nan 0.000 0.443 34 E N 0.658 120.897 120.200 0.064 0.000 2.077 34 E HA -0.219 4.134 4.350 0.004 0.000 0.193 34 E C 1.803 178.374 176.600 -0.049 0.000 0.989 34 E CA 1.731 58.146 56.400 0.026 0.000 0.800 34 E CB -0.452 29.276 29.700 0.046 0.000 0.746 34 E HN 0.641 nan 8.360 nan 0.000 0.452 35 N N -0.798 117.859 118.700 -0.072 0.000 2.043 35 N HA -0.192 4.551 4.740 0.004 0.000 0.193 35 N C 1.654 177.118 175.510 -0.076 0.000 1.037 35 N CA 1.650 54.584 53.050 -0.193 0.000 0.851 35 N CB -0.572 37.816 38.487 -0.164 0.000 1.027 35 N HN 0.263 nan 8.380 nan 0.000 0.422 36 F N 1.232 121.116 119.950 -0.110 0.000 2.134 36 F HA 0.011 4.541 4.527 0.005 0.000 0.299 36 F C 2.603 178.411 175.800 0.014 0.000 1.097 36 F CA 1.199 59.204 58.000 0.008 0.000 1.264 36 F CB -0.278 38.733 39.000 0.018 0.000 1.001 36 F HN 0.022 nan 8.300 nan 0.000 0.479 37 R N 0.339 120.917 120.500 0.129 0.000 2.070 37 R HA -0.172 4.171 4.340 0.004 0.000 0.233 37 R C 2.331 178.563 176.300 -0.114 0.000 1.137 37 R CA 1.470 57.592 56.100 0.038 0.000 0.945 37 R CB -0.743 29.590 30.300 0.053 0.000 0.845 37 R HN 0.351 nan 8.270 nan 0.000 0.430 38 A N 0.957 123.675 122.820 -0.171 0.000 1.972 38 A HA -0.100 4.223 4.320 0.004 0.000 0.219 38 A C 2.202 179.557 177.584 -0.382 0.000 1.169 38 A CA 1.063 52.942 52.037 -0.263 0.000 0.635 38 A CB -0.407 18.417 19.000 -0.293 0.000 0.810 38 A HN 0.352 nan 8.150 nan 0.000 0.446 39 L N -0.588 120.360 121.223 -0.458 0.000 2.217 39 L HA -0.095 4.247 4.340 0.004 0.000 0.211 39 L C 2.616 179.098 176.870 -0.648 0.000 1.107 39 L CA 1.143 55.550 54.840 -0.721 0.000 0.783 39 L CB -0.234 41.177 42.059 -1.081 0.000 0.919 39 L HN 0.300 nan 8.230 nan 0.000 0.442 40 S N -0.875 114.595 115.700 -0.383 0.000 2.414 40 S HA -0.122 4.351 4.470 0.004 0.000 0.227 40 S C 2.047 176.533 174.600 -0.190 0.000 1.022 40 S CA 1.603 59.708 58.200 -0.157 0.000 0.958 40 S CB -0.178 62.987 63.200 -0.059 0.000 0.797 40 S HN 0.615 nan 8.310 nan 0.000 0.493 41 T N -1.412 113.019 114.554 -0.205 0.000 3.043 41 T HA 0.304 4.657 4.350 0.004 0.000 0.263 41 T C 1.621 176.191 174.700 -0.218 0.000 1.094 41 T CA 0.939 62.936 62.100 -0.171 0.000 1.127 41 T CB -0.289 68.497 68.868 -0.137 0.000 0.905 41 T HN 0.533 nan 8.240 nan 0.000 0.490 42 G N 2.450 111.059 108.800 -0.318 0.000 2.153 42 G HA2 -0.349 3.613 3.960 0.004 0.000 0.252 42 G HA3 -0.349 3.613 3.960 0.004 0.000 0.252 42 G C 0.647 175.329 174.900 -0.364 0.000 0.994 42 G CA 0.617 45.493 45.100 -0.373 0.000 0.698 42 G HN 0.808 nan 8.290 nan 0.000 0.521 43 E N -0.271 119.731 120.200 -0.329 0.000 2.333 43 E HA -0.085 4.268 4.350 0.004 0.000 0.198 43 E C 1.629 178.028 176.600 -0.335 0.000 1.007 43 E CA 0.977 57.212 56.400 -0.276 0.000 0.845 43 E CB -0.094 29.480 29.700 -0.210 0.000 0.766 43 E HN 0.336 nan 8.360 nan 0.000 0.507 44 K N -0.032 120.045 120.400 -0.537 0.000 2.404 44 K HA 0.131 4.454 4.320 0.004 0.000 0.194 44 K C 1.105 177.339 176.600 -0.610 0.000 1.023 44 K CA 0.639 56.561 56.287 -0.609 0.000 1.094 44 K CB 1.034 33.004 32.500 -0.883 0.000 0.841 44 K HN 0.376 nan 8.250 nan 0.000 0.523 45 G N 1.528 110.022 108.800 -0.509 0.000 2.179 45 G HA2 -0.228 3.735 3.960 0.004 0.000 0.220 45 G HA3 -0.228 3.735 3.960 0.004 0.000 0.220 45 G C -0.054 174.754 174.900 -0.154 0.000 0.990 45 G CA 0.141 45.092 45.100 -0.248 0.000 0.646 45 G HN 0.311 nan 8.290 nan 0.000 0.517 46 F N -2.413 117.372 119.950 -0.275 0.000 2.713 46 F HA 0.840 5.370 4.527 0.004 0.000 0.311 46 F C 0.370 175.745 175.800 -0.707 0.000 1.141 46 F CA -0.630 57.107 58.000 -0.437 0.000 0.939 46 F CB 0.882 39.657 39.000 -0.374 0.000 1.325 46 F HN 1.154 nan 8.300 nan 0.000 0.453 47 G N -0.093 108.194 108.800 -0.857 0.000 2.336 47 G HA2 0.217 4.179 3.960 0.004 0.000 0.286 47 G HA3 0.217 4.179 3.960 0.004 0.000 0.286 47 G C -1.320 173.129 174.900 -0.752 0.000 1.269 47 G CA -0.511 43.983 45.100 -1.011 0.000 0.873 47 G HN 0.618 nan 8.290 nan 0.000 0.494 48 Y N 0.637 120.719 120.300 -0.363 0.000 2.373 48 Y HA 0.211 4.764 4.550 0.004 0.000 0.293 48 Y C 1.973 177.735 175.900 -0.230 0.000 1.129 48 Y CA 0.760 58.720 58.100 -0.234 0.000 1.226 48 Y CB -0.061 38.199 38.460 -0.334 0.000 1.000 48 Y HN 0.360 nan 8.280 nan 0.000 0.549 49 K N 0.539 120.881 120.400 -0.097 0.000 2.466 49 K HA 0.126 4.449 4.320 0.004 0.000 0.278 49 K C 1.138 177.725 176.600 -0.023 0.000 1.048 49 K CA 1.101 57.339 56.287 -0.083 0.000 1.088 49 K CB -0.305 32.141 32.500 -0.090 0.000 0.884 49 K HN 0.561 nan 8.250 nan 0.000 0.478 50 G N 2.373 111.171 108.800 -0.003 0.000 2.176 50 G HA2 -0.309 3.654 3.960 0.004 0.000 0.253 50 G HA3 -0.309 3.654 3.960 0.004 0.000 0.253 50 G C 0.060 175.014 174.900 0.089 0.000 0.979 50 G CA 0.407 45.529 45.100 0.036 0.000 0.641 50 G HN 0.835 nan 8.290 nan 0.000 0.530 51 S N -0.583 115.182 115.700 0.110 0.000 2.681 51 S HA 0.739 5.211 4.470 0.004 0.000 0.270 51 S C 0.738 175.403 174.600 0.108 0.000 1.209 51 S CA 0.019 58.336 58.200 0.196 0.000 0.988 51 S CB 1.835 65.174 63.200 0.230 0.000 1.006 51 S HN 1.822 nan 8.310 nan 0.000 0.558 52 C N -0.870 118.514 119.300 0.140 0.000 2.719 52 C HA 0.831 5.294 4.460 0.004 0.000 0.327 52 C C -0.752 174.254 174.990 0.027 0.000 1.238 52 C CA -1.322 57.766 59.018 0.117 0.000 1.727 52 C CB -0.255 27.576 27.740 0.153 0.000 2.256 52 C HN 0.721 nan 8.230 nan 0.000 0.489 53 F N 2.579 122.581 119.950 0.087 0.000 2.375 53 F HA 0.320 4.850 4.527 0.004 0.000 0.362 53 F C 1.996 177.808 175.800 0.020 0.000 1.129 53 F CA -0.051 57.962 58.000 0.022 0.000 1.154 53 F CB 0.355 39.372 39.000 0.027 0.000 1.205 53 F HN 0.811 nan 8.300 nan 0.000 0.513 54 H N 2.324 121.450 119.070 0.094 0.000 2.551 54 H HA 0.200 4.759 4.556 0.004 0.000 0.266 54 H C 0.289 175.666 175.328 0.082 0.000 0.964 54 H CA 0.107 56.202 56.048 0.079 0.000 1.180 54 H CB 0.408 30.194 29.762 0.039 0.000 1.408 54 H HN 0.490 nan 8.280 nan 0.000 0.563 55 R N 0.818 121.106 120.500 -0.353 0.000 2.510 55 R HA 0.497 4.840 4.340 0.004 0.000 0.294 55 R C -1.871 174.376 176.300 -0.089 0.000 1.056 55 R CA -0.431 55.555 56.100 -0.190 0.000 0.918 55 R CB 1.267 31.394 30.300 -0.288 0.000 1.187 55 R HN 0.117 nan 8.270 nan 0.000 0.437 56 I N 6.249 126.821 120.570 0.002 0.000 2.478 56 I HA 0.405 4.577 4.170 0.004 0.000 0.287 56 I C -0.559 175.587 176.117 0.048 0.000 1.042 56 I CA -0.730 60.584 61.300 0.024 0.000 1.067 56 I CB 2.253 40.285 38.000 0.053 0.000 1.233 56 I HN 0.504 nan 8.210 nan 0.000 0.431 57 I N 7.829 128.436 120.570 0.061 0.000 2.411 57 I HA 0.335 4.508 4.170 0.004 0.000 0.284 57 I C -2.411 173.787 176.117 0.136 0.000 1.012 57 I CA -2.019 59.359 61.300 0.129 0.000 1.119 57 I CB 1.856 40.011 38.000 0.258 0.000 1.261 57 I HN 0.174 nan 8.210 nan 0.000 0.448 58 P HA 0.031 nan 4.420 nan 0.000 0.262 58 P C 0.910 178.282 177.300 0.121 0.000 1.182 58 P CA 0.793 63.941 63.100 0.080 0.000 0.761 58 P CB 0.580 32.305 31.700 0.043 0.000 0.795 59 G N 1.481 110.354 108.800 0.122 0.000 2.184 59 G HA2 -0.333 3.630 3.960 0.004 0.000 0.264 59 G HA3 -0.333 3.630 3.960 0.004 0.000 0.264 59 G C 0.282 175.346 174.900 0.273 0.000 0.975 59 G CA 0.299 45.491 45.100 0.154 0.000 0.642 59 G HN 0.522 nan 8.290 nan 0.000 0.536 60 F N 0.361 120.361 119.950 0.084 0.000 2.043 60 F HA 0.732 5.261 4.527 0.004 0.000 0.236 60 F C 0.480 176.341 175.800 0.102 0.000 1.117 60 F CA 1.506 59.571 58.000 0.109 0.000 1.263 60 F CB 0.183 39.246 39.000 0.105 0.000 1.642 60 F HN 0.546 nan 8.300 nan 0.000 0.518 61 M N -0.295 119.135 119.600 -0.283 0.000 2.895 61 M HA 0.488 4.970 4.480 0.004 0.000 0.271 61 M C -1.998 174.211 176.300 -0.152 0.000 1.174 61 M CA -1.201 53.926 55.300 -0.289 0.000 0.816 61 M CB 1.599 33.883 32.600 -0.527 0.000 1.647 61 M HN -0.049 nan 8.290 nan 0.000 0.506 62 C N 1.370 120.665 119.300 -0.009 0.000 2.345 62 C HA 0.802 5.265 4.460 0.004 0.000 0.323 62 C C -0.650 174.461 174.990 0.202 0.000 1.276 62 C CA -0.326 58.737 59.018 0.075 0.000 1.543 62 C CB 1.084 28.827 27.740 0.004 0.000 2.211 62 C HN 0.843 nan 8.230 nan 0.000 0.493 63 Q N 1.909 121.764 119.800 0.091 0.000 2.312 63 Q HA 0.692 5.034 4.340 0.004 0.000 0.263 63 Q C -0.118 175.682 176.000 -0.333 0.000 0.995 63 Q CA -0.075 55.653 55.803 -0.125 0.000 0.853 63 Q CB 1.840 30.420 28.738 -0.263 0.000 1.300 63 Q HN 0.995 nan 8.270 nan 0.000 0.448 64 G N 0.074 108.414 108.800 -0.766 0.000 2.815 64 G HA2 0.571 4.534 3.960 0.004 0.000 0.305 64 G HA3 0.571 4.534 3.960 0.004 0.000 0.305 64 G C 0.093 174.517 174.900 -0.794 0.000 1.277 64 G CA -0.114 44.459 45.100 -0.878 0.000 0.795 64 G HN 1.096 nan 8.290 nan 0.000 0.528 65 G N -0.718 107.857 108.800 -0.375 0.000 2.176 65 G HA2 -0.193 3.770 3.960 0.004 0.000 0.232 65 G HA3 -0.193 3.770 3.960 0.004 0.000 0.232 65 G C 0.159 175.175 174.900 0.194 0.000 0.986 65 G CA 0.732 45.942 45.100 0.183 0.000 0.643 65 G HN 1.001 nan 8.290 nan 0.000 0.522 66 D N 1.022 121.412 120.400 -0.018 0.000 2.483 66 D HA 0.415 5.058 4.640 0.004 0.000 0.220 66 D C 1.502 177.620 176.300 -0.303 0.000 1.173 66 D CA -0.897 52.969 54.000 -0.222 0.000 0.964 66 D CB -0.767 39.843 40.800 -0.316 0.000 1.046 66 D HN 0.358 nan 8.370 nan 0.000 0.517 67 F N 1.037 120.879 119.950 -0.180 0.000 2.811 67 F HA 0.122 4.651 4.527 0.004 0.000 0.301 67 F C 1.663 177.190 175.800 -0.456 0.000 1.151 67 F CA 0.497 58.332 58.000 -0.274 0.000 1.412 67 F CB -0.627 38.350 39.000 -0.038 0.000 1.113 67 F HN 0.170 nan 8.300 nan 0.000 0.579 68 T N -2.543 111.673 114.554 -0.564 0.000 3.045 68 T HA 0.210 4.562 4.350 0.004 0.000 0.239 68 T C 1.835 176.349 174.700 -0.310 0.000 1.008 68 T CA -0.019 61.873 62.100 -0.348 0.000 1.143 68 T CB -0.086 68.584 68.868 -0.329 0.000 0.894 68 T HN 0.178 nan 8.240 nan 0.000 0.451 69 R N 0.297 120.590 120.500 -0.345 0.000 2.225 69 R HA 0.229 4.572 4.340 0.004 0.000 0.194 69 R C 0.320 176.575 176.300 -0.076 0.000 0.957 69 R CA 0.651 56.653 56.100 -0.163 0.000 1.042 69 R CB -0.545 29.660 30.300 -0.159 0.000 1.004 69 R HN 0.651 nan 8.270 nan 0.000 0.509 70 H N 0.535 119.530 119.070 -0.125 0.000 2.958 70 H HA -0.140 4.419 4.556 0.005 0.000 0.274 70 H C 0.251 175.468 175.328 -0.185 0.000 1.184 70 H CA 1.138 57.121 56.048 -0.109 0.000 1.143 70 H CB -1.598 28.145 29.762 -0.031 0.000 1.297 70 H HN 0.460 nan 8.280 nan 0.000 0.356 71 N N -1.536 117.013 118.700 -0.251 0.000 2.116 71 N HA 0.261 5.004 4.740 0.004 0.000 0.230 71 N C 1.359 176.556 175.510 -0.521 0.000 1.326 71 N CA 0.618 53.492 53.050 -0.293 0.000 0.867 71 N CB 0.920 39.349 38.487 -0.095 0.000 1.174 71 N HN 0.442 nan 8.380 nan 0.000 0.506 72 G N -0.023 108.314 108.800 -0.772 0.000 2.232 72 G HA2 -0.328 3.634 3.960 0.004 0.000 0.226 72 G HA3 -0.328 3.634 3.960 0.004 0.000 0.226 72 G C 0.948 175.732 174.900 -0.192 0.000 0.996 72 G CA 0.645 45.463 45.100 -0.469 0.000 0.626 72 G HN 0.701 nan 8.290 nan 0.000 0.509 73 T N -1.206 113.237 114.554 -0.185 0.000 3.081 73 T HA 0.558 4.911 4.350 0.004 0.000 0.250 73 T C 1.377 175.992 174.700 -0.141 0.000 1.100 73 T CA 1.322 63.350 62.100 -0.120 0.000 1.038 73 T CB 0.861 69.675 68.868 -0.090 0.000 0.962 73 T HN 1.393 nan 8.240 nan 0.000 0.516 74 G N -0.298 108.380 108.800 -0.204 0.000 3.212 74 G HA2 0.662 4.625 3.960 0.004 0.000 0.188 74 G HA3 0.662 4.625 3.960 0.004 0.000 0.188 74 G C 0.167 174.875 174.900 -0.320 0.000 1.254 74 G CA -0.453 44.498 45.100 -0.248 0.000 0.957 74 G HN 1.062 nan 8.290 nan 0.000 0.596 75 G N -1.167 107.324 108.800 -0.515 0.000 2.707 75 G HA2 0.440 4.403 3.960 0.004 0.000 0.686 75 G HA3 0.440 4.403 3.960 0.004 0.000 0.686 75 G C -0.561 174.043 174.900 -0.493 0.000 1.315 75 G CA 0.207 44.825 45.100 -0.804 0.000 0.832 75 G HN 1.506 nan 8.290 nan 0.000 0.573 76 K N -1.601 118.546 120.400 -0.421 0.000 2.575 76 K HA 0.798 5.121 4.320 0.004 0.000 0.279 76 K C 0.210 176.885 176.600 0.125 0.000 0.969 76 K CA -0.285 55.942 56.287 -0.101 0.000 0.868 76 K CB 1.339 33.739 32.500 -0.167 0.000 1.457 76 K HN 1.629 nan 8.250 nan 0.000 0.426 77 S N 0.426 116.236 115.700 0.183 0.000 2.686 77 S HA 0.274 4.747 4.470 0.004 0.000 0.270 77 S C 1.303 175.958 174.600 0.092 0.000 1.194 77 S CA -0.558 57.762 58.200 0.200 0.000 0.990 77 S CB 0.087 63.500 63.200 0.356 0.000 1.029 77 S HN 0.822 nan 8.310 nan 0.000 0.560 78 I N -2.363 118.083 120.570 -0.205 0.000 3.684 78 I HA 0.240 4.413 4.170 0.004 0.000 0.304 78 I C 0.242 176.140 176.117 -0.365 0.000 1.278 78 I CA 0.224 61.360 61.300 -0.274 0.000 1.272 78 I CB -0.452 37.220 38.000 -0.545 0.000 1.029 78 I HN 0.542 nan 8.210 nan 0.000 0.458 79 Y N 2.157 122.436 120.300 -0.035 0.000 2.507 79 Y HA 0.646 5.200 4.550 0.006 0.000 0.254 79 Y C 1.242 177.155 175.900 0.021 0.000 1.171 79 Y CA -0.143 57.930 58.100 -0.046 0.000 1.238 79 Y CB 0.200 38.577 38.460 -0.139 0.000 1.148 79 Y HN 0.353 nan 8.280 nan 0.000 0.525 80 G N 0.316 109.204 108.800 0.148 0.000 2.316 80 G HA2 -0.189 3.774 3.960 0.004 0.000 0.349 80 G HA3 -0.189 3.774 3.960 0.004 0.000 0.349 80 G C 0.230 175.191 174.900 0.101 0.000 1.274 80 G CA -0.198 44.966 45.100 0.106 0.000 1.018 80 G HN 0.103 nan 8.290 nan 0.000 0.486 81 E N 0.027 120.265 120.200 0.064 0.000 2.077 81 E HA 0.040 4.393 4.350 0.004 0.000 0.193 81 E C 0.874 177.536 176.600 0.104 0.000 0.989 81 E CA 1.889 58.313 56.400 0.041 0.000 0.800 81 E CB -0.067 29.636 29.700 0.006 0.000 0.746 81 E HN 0.541 nan 8.360 nan 0.000 0.452 82 K N -1.133 119.358 120.400 0.152 0.000 2.512 82 K HA 0.408 4.731 4.320 0.004 0.000 0.263 82 K C -1.258 175.524 176.600 0.305 0.000 0.966 82 K CA -0.826 55.573 56.287 0.186 0.000 0.851 82 K CB 1.924 34.464 32.500 0.067 0.000 1.395 82 K HN 0.073 nan 8.250 nan 0.000 0.440 83 F N -1.264 118.726 119.950 0.068 0.000 2.643 83 F HA 0.466 4.995 4.527 0.004 0.000 0.314 83 F C -0.217 175.583 175.800 0.000 0.000 1.096 83 F CA -1.267 56.751 58.000 0.029 0.000 0.953 83 F CB 0.723 39.740 39.000 0.028 0.000 1.345 83 F HN 0.426 nan 8.300 nan 0.000 0.468 84 E N 0.479 120.700 120.200 0.034 0.000 2.422 84 E HA 0.028 4.380 4.350 0.004 0.000 0.260 84 E C -1.080 175.415 176.600 -0.174 0.000 1.108 84 E CA -0.166 56.194 56.400 -0.067 0.000 0.943 84 E CB 0.320 30.016 29.700 -0.006 0.000 0.961 84 E HN 0.609 nan 8.360 nan 0.000 0.443 85 D N 2.060 122.358 120.400 -0.170 0.000 2.338 85 D HA -0.003 4.640 4.640 0.004 0.000 0.255 85 D C 0.827 176.961 176.300 -0.277 0.000 1.237 85 D CA 0.113 53.953 54.000 -0.267 0.000 0.883 85 D CB 0.987 41.636 40.800 -0.252 0.000 1.087 85 D HN 0.612 nan 8.370 nan 0.000 0.485 86 E N 2.803 122.876 120.200 -0.210 0.000 2.038 86 E HA -0.234 4.119 4.350 0.004 0.000 0.195 86 E C 0.103 176.575 176.600 -0.214 0.000 1.000 86 E CA 1.239 57.558 56.400 -0.134 0.000 0.803 86 E CB 0.300 29.982 29.700 -0.031 0.000 0.750 86 E HN 0.653 nan 8.360 nan 0.000 0.448 87 N N -3.160 115.324 118.700 -0.359 0.000 3.348 87 N HA 0.094 4.837 4.740 0.004 0.000 0.233 87 N C -1.450 173.753 175.510 -0.511 0.000 1.440 87 N CA -0.644 52.195 53.050 -0.352 0.000 0.887 87 N CB -0.013 38.406 38.487 -0.113 0.000 1.410 87 N HN -0.055 nan 8.380 nan 0.000 0.502 88 F N 0.117 120.096 119.950 0.049 0.000 2.881 88 F HA 0.537 5.066 4.527 0.003 0.000 0.343 88 F C 1.137 176.960 175.800 0.039 0.000 1.233 88 F CA -0.727 57.307 58.000 0.057 0.000 1.262 88 F CB -0.216 38.823 39.000 0.065 0.000 0.980 88 F HN 0.456 nan 8.300 nan 0.000 0.506 89 I N -0.213 120.432 120.570 0.125 0.000 2.179 89 I HA -0.214 3.959 4.170 0.004 0.000 0.242 89 I C 0.922 177.071 176.117 0.053 0.000 1.088 89 I CA 1.245 62.589 61.300 0.073 0.000 1.357 89 I CB -0.097 37.917 38.000 0.025 0.000 1.051 89 I HN -0.003 nan 8.210 nan 0.000 0.409 90 L N 0.956 122.206 121.223 0.044 0.000 2.375 90 L HA 0.281 4.623 4.340 0.004 0.000 0.271 90 L C -0.049 176.822 176.870 0.001 0.000 1.107 90 L CA -0.245 54.592 54.840 -0.006 0.000 0.806 90 L CB 0.847 42.892 42.059 -0.024 0.000 1.146 90 L HN 0.032 nan 8.230 nan 0.000 0.447 91 K N 0.097 120.477 120.400 -0.033 0.000 2.258 91 K HA 0.419 4.741 4.320 0.004 0.000 0.236 91 K C -1.011 175.520 176.600 -0.116 0.000 1.008 91 K CA -0.998 55.276 56.287 -0.021 0.000 0.869 91 K CB 1.266 33.793 32.500 0.045 0.000 1.171 91 K HN 0.415 nan 8.250 nan 0.000 0.447 92 H N 0.908 119.982 119.070 0.005 0.000 2.923 92 H HA 0.027 4.585 4.556 0.004 0.000 0.251 92 H C 0.746 176.057 175.328 -0.027 0.000 1.741 92 H CA -0.042 55.992 56.048 -0.024 0.000 1.387 92 H CB -0.194 29.533 29.762 -0.058 0.000 1.740 92 H HN 0.645 nan 8.280 nan 0.000 0.544 93 T N -1.242 113.337 114.554 0.041 0.000 3.067 93 T HA 0.304 4.657 4.350 0.004 0.000 0.261 93 T C 1.136 175.859 174.700 0.039 0.000 1.110 93 T CA 0.354 62.475 62.100 0.036 0.000 1.113 93 T CB 0.455 69.331 68.868 0.013 0.000 0.917 93 T HN 0.591 nan 8.240 nan 0.000 0.499 94 G N 0.879 109.704 108.800 0.041 0.000 2.321 94 G HA2 0.474 4.437 3.960 0.004 0.000 0.296 94 G HA3 0.474 4.437 3.960 0.004 0.000 0.296 94 G C -3.345 171.581 174.900 0.043 0.000 1.287 94 G CA -1.162 43.964 45.100 0.045 0.000 0.846 94 G HN -0.015 nan 8.290 nan 0.000 0.508 95 P HA 0.362 nan 4.420 nan 0.000 0.266 95 P C 1.000 178.312 177.300 0.021 0.000 1.195 95 P CA 2.066 65.190 63.100 0.039 0.000 0.768 95 P CB 0.961 32.683 31.700 0.036 0.000 0.838 96 G N 1.882 110.692 108.800 0.017 0.000 2.217 96 G HA2 -0.196 3.766 3.960 0.004 0.000 0.246 96 G HA3 -0.196 3.766 3.960 0.004 0.000 0.246 96 G C 0.203 175.077 174.900 -0.042 0.000 0.990 96 G CA -0.519 44.581 45.100 0.001 0.000 0.627 96 G HN 0.455 nan 8.290 nan 0.000 0.522 97 I N 1.199 121.731 120.570 -0.063 0.000 2.588 97 I HA 0.352 4.524 4.170 0.004 0.000 0.283 97 I C 0.416 176.353 176.117 -0.300 0.000 1.119 97 I CA -0.443 60.762 61.300 -0.158 0.000 1.419 97 I CB 1.105 39.029 38.000 -0.126 0.000 1.394 97 I HN 0.120 nan 8.210 nan 0.000 0.562 98 L N 6.511 127.418 121.223 -0.527 0.000 2.296 98 L HA 0.454 4.797 4.340 0.004 0.000 0.286 98 L C -0.054 176.230 176.870 -0.976 0.000 1.023 98 L CA 0.408 54.744 54.840 -0.841 0.000 0.812 98 L CB 1.374 42.662 42.059 -1.285 0.000 1.223 98 L HN 0.664 nan 8.230 nan 0.000 0.421 99 S N 4.579 119.790 115.700 -0.814 0.000 2.588 99 S HA 0.718 5.191 4.470 0.004 0.000 0.275 99 S C -0.966 173.632 174.600 -0.003 0.000 1.130 99 S CA -0.830 57.083 58.200 -0.479 0.000 0.855 99 S CB 1.158 63.913 63.200 -0.741 0.000 1.116 99 S HN 0.483 nan 8.310 nan 0.000 0.472 100 M N 3.070 122.919 119.600 0.415 0.000 2.180 100 M HA 0.449 4.931 4.480 0.004 0.000 0.358 100 M C 0.467 177.192 176.300 0.709 0.000 1.233 100 M CA -0.404 55.202 55.300 0.511 0.000 1.114 100 M CB 0.440 33.226 32.600 0.309 0.000 1.594 100 M HN 0.791 nan 8.290 nan 0.000 0.467 101 A N 5.005 128.202 122.820 0.629 0.000 2.332 101 A HA 0.629 4.952 4.320 0.004 0.000 0.258 101 A C 0.216 178.015 177.584 0.359 0.000 1.087 101 A CA -0.411 51.945 52.037 0.532 0.000 0.802 101 A CB 0.444 19.642 19.000 0.330 0.000 1.042 101 A HN 1.031 nan 8.150 nan 0.000 0.489 102 N N -1.510 117.366 118.700 0.292 0.000 3.277 102 N HA 0.558 5.301 4.740 0.004 0.000 0.278 102 N C -0.712 174.853 175.510 0.091 0.000 1.544 102 N CA -0.242 52.880 53.050 0.120 0.000 0.869 102 N CB 1.529 40.024 38.487 0.013 0.000 1.584 102 N HN 0.673 nan 8.380 nan 0.000 0.564 103 A N -0.542 122.300 122.820 0.037 0.000 2.643 103 A HA 0.703 5.025 4.320 0.004 0.000 0.295 103 A C 0.598 178.190 177.584 0.012 0.000 1.065 103 A CA 0.263 52.319 52.037 0.032 0.000 0.986 103 A CB -0.687 18.326 19.000 0.021 0.000 1.212 103 A HN 1.386 nan 8.150 nan 0.000 0.516 104 G N -0.289 108.507 108.800 -0.006 0.000 2.353 104 G HA2 0.170 4.132 3.960 0.004 0.000 0.615 104 G HA3 0.170 4.132 3.960 0.004 0.000 0.615 104 G C -3.463 171.424 174.900 -0.022 0.000 1.280 104 G CA -0.804 44.287 45.100 -0.014 0.000 1.000 104 G HN 0.071 nan 8.290 nan 0.000 0.516 105 P HA 0.234 nan 4.420 nan 0.000 0.264 105 P C 0.043 177.344 177.300 0.001 0.000 1.193 105 P CA 0.423 63.535 63.100 0.021 0.000 0.763 105 P CB 0.184 31.904 31.700 0.034 0.000 0.810 106 N N 0.603 119.294 118.700 -0.015 0.000 2.738 106 N HA -0.129 4.614 4.740 0.004 0.000 0.249 106 N C -0.204 175.263 175.510 -0.072 0.000 1.047 106 N CA 1.529 54.545 53.050 -0.057 0.000 0.707 106 N CB -1.971 36.503 38.487 -0.023 0.000 0.937 106 N HN 0.579 nan 8.380 nan 0.000 0.545 107 T N -3.941 110.557 114.554 -0.094 0.000 3.442 107 T HA 0.167 4.519 4.350 0.004 0.000 0.295 107 T C 0.092 174.728 174.700 -0.108 0.000 1.007 107 T CA -0.659 61.398 62.100 -0.071 0.000 0.962 107 T CB 0.336 69.188 68.868 -0.027 0.000 1.187 107 T HN 0.037 nan 8.240 nan 0.000 0.490 108 N N 1.462 119.993 118.700 -0.281 0.000 2.497 108 N HA 0.409 5.151 4.740 0.004 0.000 0.268 108 N C 0.763 176.205 175.510 -0.114 0.000 1.171 108 N CA 0.365 53.194 53.050 -0.368 0.000 0.948 108 N CB 1.722 39.581 38.487 -1.045 0.000 1.069 108 N HN 0.588 nan 8.380 nan 0.000 0.460 109 G N 0.480 109.335 108.800 0.091 0.000 2.851 109 G HA2 0.077 4.040 3.960 0.004 0.000 0.208 109 G HA3 0.077 4.040 3.960 0.004 0.000 0.208 109 G C 0.662 175.747 174.900 0.309 0.000 1.894 109 G CA 0.069 45.288 45.100 0.198 0.000 0.732 109 G HN 0.524 nan 8.290 nan 0.000 0.802 110 S N -0.990 114.863 115.700 0.255 0.000 2.589 110 S HA 0.269 4.742 4.470 0.004 0.000 0.235 110 S C 0.714 175.667 174.600 0.588 0.000 1.051 110 S CA -0.135 58.326 58.200 0.435 0.000 0.978 110 S CB 0.150 63.597 63.200 0.412 0.000 0.929 110 S HN 0.397 nan 8.310 nan 0.000 0.523 111 Q N 1.263 121.273 119.800 0.350 0.000 2.364 111 Q HA 0.507 4.850 4.340 0.004 0.000 0.267 111 Q C -0.773 175.473 176.000 0.411 0.000 0.999 111 Q CA 0.014 55.978 55.803 0.269 0.000 0.886 111 Q CB 0.516 29.336 28.738 0.137 0.000 1.243 111 Q HN 0.657 nan 8.270 nan 0.000 0.415 112 F N -0.208 119.934 119.950 0.320 0.000 2.715 112 F HA 0.769 5.299 4.527 0.004 0.000 0.318 112 F C -1.415 174.608 175.800 0.372 0.000 1.141 112 F CA -1.694 56.523 58.000 0.362 0.000 0.950 112 F CB 1.037 40.265 39.000 0.380 0.000 1.374 112 F HN 0.394 nan 8.300 nan 0.000 0.477 113 F N -0.284 119.814 119.950 0.248 0.000 2.599 113 F HA 0.846 5.375 4.527 0.004 0.000 0.311 113 F C -1.713 174.192 175.800 0.175 0.000 1.076 113 F CA -2.083 55.971 58.000 0.090 0.000 0.937 113 F CB 1.416 40.360 39.000 -0.092 0.000 1.282 113 F HN 0.467 nan 8.300 nan 0.000 0.460 114 I N 2.548 123.282 120.570 0.273 0.000 2.355 114 I HA 0.346 4.519 4.170 0.004 0.000 0.288 114 I C -0.589 175.597 176.117 0.115 0.000 0.999 114 I CA -0.643 60.731 61.300 0.123 0.000 1.163 114 I CB 1.279 39.416 38.000 0.227 0.000 1.316 114 I HN 0.676 nan 8.210 nan 0.000 0.454 115 C N 3.634 122.972 119.300 0.064 0.000 2.644 115 C HA 0.221 4.684 4.460 0.004 0.000 0.417 115 C C 1.774 176.808 174.990 0.073 0.000 1.304 115 C CA -0.186 58.893 59.018 0.101 0.000 2.035 115 C CB 0.389 28.202 27.740 0.122 0.000 2.673 115 C HN 0.883 nan 8.230 nan 0.000 0.602 116 T N -1.361 113.243 114.554 0.085 0.000 3.085 116 T HA 0.549 4.902 4.350 0.004 0.000 0.264 116 T C 0.000 174.760 174.700 0.099 0.000 1.019 116 T CA 0.399 62.546 62.100 0.078 0.000 0.910 116 T CB 0.116 69.026 68.868 0.069 0.000 1.059 116 T HN 1.087 nan 8.240 nan 0.000 0.542 117 A N 0.915 123.810 122.820 0.125 0.000 2.586 117 A HA 0.669 4.992 4.320 0.004 0.000 0.290 117 A C -1.153 176.500 177.584 0.115 0.000 1.086 117 A CA -1.179 50.936 52.037 0.130 0.000 0.665 117 A CB 1.047 20.155 19.000 0.181 0.000 1.279 117 A HN 0.296 nan 8.150 nan 0.000 0.423 118 K N 0.676 121.134 120.400 0.096 0.000 2.416 118 K HA 0.375 4.698 4.320 0.004 0.000 0.283 118 K C -0.141 176.444 176.600 -0.024 0.000 1.037 118 K CA 0.944 57.267 56.287 0.060 0.000 0.995 118 K CB 0.244 32.788 32.500 0.073 0.000 0.938 118 K HN 0.810 nan 8.250 nan 0.000 0.475 119 T N 1.683 116.113 114.554 -0.206 0.000 3.504 119 T HA 0.082 4.434 4.350 0.004 0.000 0.286 119 T C 0.739 174.943 174.700 -0.826 0.000 1.530 119 T CA -0.793 60.756 62.100 -0.918 0.000 1.652 119 T CB 0.623 69.023 68.868 -0.781 0.000 0.895 119 T HN 0.747 nan 8.240 nan 0.000 0.674 120 E N 1.564 121.566 120.200 -0.331 0.000 2.265 120 E HA -0.197 4.156 4.350 0.004 0.000 0.196 120 E C 1.279 177.858 176.600 -0.036 0.000 0.996 120 E CA 1.012 57.369 56.400 -0.071 0.000 0.832 120 E CB -0.676 29.074 29.700 0.084 0.000 0.756 120 E HN 0.969 nan 8.360 nan 0.000 0.491 121 W N 0.988 122.285 121.300 -0.006 0.000 2.611 121 W HA 0.164 4.826 4.660 0.004 0.000 0.251 121 W C 1.495 177.998 176.519 -0.027 0.000 1.265 121 W CA 0.114 57.444 57.345 -0.024 0.000 1.295 121 W CB -0.549 28.881 29.460 -0.050 0.000 1.129 121 W HN -0.097 nan 8.180 nan 0.000 0.630 122 L N 0.872 121.849 121.223 -0.411 0.000 2.585 122 L HA 0.134 4.476 4.340 0.004 0.000 0.226 122 L C 0.303 177.138 176.870 -0.060 0.000 1.113 122 L CA -0.184 54.481 54.840 -0.291 0.000 0.876 122 L CB -0.711 40.912 42.059 -0.726 0.000 1.072 122 L HN -0.242 nan 8.230 nan 0.000 0.468 123 D N 1.231 121.641 120.400 0.016 0.000 2.488 123 D HA 0.225 4.868 4.640 0.004 0.000 0.238 123 D C 1.312 177.601 176.300 -0.019 0.000 1.138 123 D CA 1.387 55.481 54.000 0.157 0.000 0.873 123 D CB 1.080 41.957 40.800 0.128 0.000 1.183 123 D HN 0.260 nan 8.370 nan 0.000 0.458 124 G N 2.115 110.821 108.800 -0.157 0.000 2.205 124 G HA2 -0.353 3.610 3.960 0.004 0.000 0.261 124 G HA3 -0.353 3.610 3.960 0.004 0.000 0.261 124 G C 1.021 175.230 174.900 -1.151 0.000 0.980 124 G CA 0.524 45.202 45.100 -0.704 0.000 0.632 124 G HN 0.533 nan 8.290 nan 0.000 0.533 125 K N -0.643 119.465 120.400 -0.487 0.000 2.436 125 K HA 0.180 4.503 4.320 0.004 0.000 0.198 125 K C 0.177 176.720 176.600 -0.095 0.000 1.174 125 K CA 0.009 56.121 56.287 -0.291 0.000 0.951 125 K CB 0.778 33.239 32.500 -0.064 0.000 1.040 125 K HN 0.535 nan 8.250 nan 0.000 0.536 126 H N 0.790 120.060 119.070 0.334 0.000 2.589 126 H HA 0.238 4.797 4.556 0.005 0.000 0.351 126 H C -0.800 174.890 175.328 0.604 0.000 1.074 126 H CA -0.768 55.587 56.048 0.511 0.000 1.203 126 H CB 2.499 32.590 29.762 0.549 0.000 1.558 126 H HN -0.246 nan 8.280 nan 0.000 0.522 127 V N 4.369 124.596 119.914 0.523 0.000 2.415 127 V HA -0.001 4.122 4.120 0.004 0.000 0.267 127 V C 0.644 176.919 176.094 0.301 0.000 1.042 127 V CA -0.373 62.118 62.300 0.318 0.000 1.000 127 V CB 0.626 32.503 31.823 0.090 0.000 1.015 127 V HN 0.418 nan 8.190 nan 0.000 0.478 128 V N 7.215 127.221 119.914 0.154 0.000 2.530 128 V HA 0.230 4.353 4.120 0.004 0.000 0.282 128 V C 0.549 176.729 176.094 0.144 0.000 1.048 128 V CA 0.246 62.528 62.300 -0.030 0.000 0.997 128 V CB 0.734 32.427 31.823 -0.216 0.000 0.987 128 V HN 0.942 nan 8.190 nan 0.000 0.477 129 F N 1.960 121.854 119.950 -0.092 0.000 2.915 129 F HA 0.801 5.330 4.527 0.004 0.000 0.347 129 F C 0.431 175.984 175.800 -0.413 0.000 1.104 129 F CA -0.048 57.901 58.000 -0.084 0.000 1.126 129 F CB 0.114 39.051 39.000 -0.104 0.000 1.145 129 F HN 0.571 nan 8.300 nan 0.000 0.541 130 G N 1.012 109.163 108.800 -1.081 0.000 2.488 130 G HA2 0.529 4.492 3.960 0.004 0.000 0.301 130 G HA3 0.529 4.492 3.960 0.004 0.000 0.301 130 G C -2.137 172.198 174.900 -0.941 0.000 1.339 130 G CA -0.717 43.510 45.100 -1.455 0.000 0.803 130 G HN 0.415 nan 8.290 nan 0.000 0.482 131 K N -1.307 118.688 120.400 -0.676 0.000 2.556 131 K HA 0.690 5.013 4.320 0.004 0.000 0.274 131 K C -1.233 175.318 176.600 -0.081 0.000 0.966 131 K CA -0.907 55.236 56.287 -0.241 0.000 0.865 131 K CB 2.044 34.540 32.500 -0.006 0.000 1.444 131 K HN 0.418 nan 8.250 nan 0.000 0.433 132 V N 3.014 122.928 119.914 -0.001 0.000 2.529 132 V HA 0.018 4.141 4.120 0.004 0.000 0.292 132 V C 1.249 177.292 176.094 -0.085 0.000 1.028 132 V CA 0.177 62.448 62.300 -0.048 0.000 1.074 132 V CB 0.898 32.685 31.823 -0.060 0.000 0.958 132 V HN 0.883 nan 8.190 nan 0.000 0.481 133 K N 3.032 123.350 120.400 -0.137 0.000 2.214 133 K HA 0.221 4.544 4.320 0.004 0.000 0.201 133 K C 0.531 177.076 176.600 -0.091 0.000 1.049 133 K CA 0.584 56.819 56.287 -0.086 0.000 0.978 133 K CB 0.495 32.951 32.500 -0.073 0.000 0.842 133 K HN 0.799 nan 8.250 nan 0.000 0.474 134 E N -2.238 117.878 120.200 -0.141 0.000 2.372 134 E HA 0.345 4.698 4.350 0.004 0.000 0.279 134 E C -1.102 175.410 176.600 -0.147 0.000 0.946 134 E CA 0.080 56.412 56.400 -0.112 0.000 0.769 134 E CB 2.120 31.767 29.700 -0.087 0.000 1.230 134 E HN 0.262 nan 8.360 nan 0.000 0.442 135 G N 2.003 110.743 108.800 -0.099 0.000 2.131 135 G HA2 -0.273 3.690 3.960 0.004 0.000 0.201 135 G HA3 -0.273 3.690 3.960 0.004 0.000 0.201 135 G C 0.615 175.469 174.900 -0.078 0.000 1.000 135 G CA 0.395 45.441 45.100 -0.089 0.000 0.680 135 G HN 0.479 nan 8.290 nan 0.000 0.514 136 M N 1.907 121.468 119.600 -0.065 0.000 2.267 136 M HA -0.026 4.457 4.480 0.004 0.000 0.263 136 M C 2.387 178.674 176.300 -0.022 0.000 1.063 136 M CA 2.338 57.614 55.300 -0.041 0.000 1.090 136 M CB -0.441 32.142 32.600 -0.028 0.000 1.392 136 M HN 0.551 nan 8.290 nan 0.000 0.422 137 N N 0.175 118.863 118.700 -0.021 0.000 2.309 137 N HA -0.165 4.578 4.740 0.004 0.000 0.182 137 N C 1.424 176.933 175.510 -0.001 0.000 1.018 137 N CA 1.459 54.503 53.050 -0.009 0.000 0.876 137 N CB -0.684 37.798 38.487 -0.008 0.000 0.972 137 N HN 0.358 nan 8.380 nan 0.000 0.434 138 I N 1.098 121.666 120.570 -0.004 0.000 2.353 138 I HA -0.090 4.083 4.170 0.004 0.000 0.248 138 I C 2.368 178.490 176.117 0.008 0.000 1.119 138 I CA 0.422 61.730 61.300 0.013 0.000 1.417 138 I CB -0.986 37.023 38.000 0.015 0.000 1.078 138 I HN -0.054 nan 8.210 nan 0.000 0.421 139 V N 1.161 121.070 119.914 -0.008 0.000 2.343 139 V HA -0.247 3.876 4.120 0.004 0.000 0.247 139 V C 2.434 178.523 176.094 -0.009 0.000 1.051 139 V CA 1.648 63.939 62.300 -0.015 0.000 1.036 139 V CB -0.711 31.114 31.823 0.003 0.000 0.654 139 V HN 0.424 nan 8.190 nan 0.000 0.451 140 E N 0.396 120.595 120.200 -0.003 0.000 2.110 140 E HA -0.190 4.163 4.350 0.004 0.000 0.193 140 E C 2.325 178.919 176.600 -0.010 0.000 0.988 140 E CA 1.279 57.677 56.400 -0.004 0.000 0.804 140 E CB -0.346 29.351 29.700 -0.004 0.000 0.745 140 E HN 0.611 nan 8.360 nan 0.000 0.458 141 A N 1.141 123.966 122.820 0.008 0.000 1.933 141 A HA -0.186 4.136 4.320 0.004 0.000 0.218 141 A C 2.163 179.792 177.584 0.075 0.000 1.175 141 A CA 1.285 53.338 52.037 0.027 0.000 0.628 141 A CB -0.446 18.599 19.000 0.075 0.000 0.814 141 A HN 0.137 nan 8.150 nan 0.000 0.444 142 M N -0.890 118.763 119.600 0.089 0.000 2.108 142 M HA -0.210 4.272 4.480 0.004 0.000 0.261 142 M C 2.032 178.396 176.300 0.106 0.000 1.066 142 M CA 1.800 57.178 55.300 0.130 0.000 1.107 142 M CB -0.518 32.052 32.600 -0.051 0.000 1.356 142 M HN 0.482 nan 8.290 nan 0.000 0.406 143 E N -0.124 120.085 120.200 0.014 0.000 2.171 143 E HA -0.228 4.124 4.350 0.004 0.000 0.197 143 E C 1.967 178.532 176.600 -0.057 0.000 0.997 143 E CA 1.006 57.404 56.400 -0.005 0.000 0.810 143 E CB -0.061 29.634 29.700 -0.008 0.000 0.738 143 E HN 0.252 nan 8.360 nan 0.000 0.467 144 R N -0.279 120.113 120.500 -0.181 0.000 2.159 144 R HA -0.133 4.210 4.340 0.004 0.000 0.237 144 R C 1.317 177.332 176.300 -0.475 0.000 1.131 144 R CA 1.073 56.942 56.100 -0.385 0.000 0.982 144 R CB -0.259 29.676 30.300 -0.608 0.000 0.868 144 R HN 0.174 nan 8.270 nan 0.000 0.453 145 F N -1.421 118.533 119.950 0.006 0.000 2.727 145 F HA 0.354 4.884 4.527 0.004 0.000 0.302 145 F C 1.535 177.346 175.800 0.019 0.000 1.097 145 F CA -0.016 57.993 58.000 0.014 0.000 1.330 145 F CB -0.212 38.797 39.000 0.015 0.000 1.084 145 F HN -0.050 nan 8.300 nan 0.000 0.578 146 G N -0.195 108.674 108.800 0.114 0.000 2.537 146 G HA2 0.531 4.494 3.960 0.004 0.000 0.297 146 G HA3 0.531 4.494 3.960 0.004 0.000 0.297 146 G C -0.526 174.412 174.900 0.063 0.000 1.310 146 G CA -0.021 45.132 45.100 0.090 0.000 1.027 146 G HN 0.209 nan 8.290 nan 0.000 0.505 147 S N -2.158 113.579 115.700 0.061 0.000 2.625 147 S HA 0.407 4.880 4.470 0.004 0.000 0.271 147 S C 0.895 175.528 174.600 0.055 0.000 1.161 147 S CA -0.670 57.560 58.200 0.050 0.000 0.820 147 S CB 1.885 65.115 63.200 0.050 0.000 1.137 147 S HN 0.551 nan 8.310 nan 0.000 0.470 148 R N 1.222 121.748 120.500 0.043 0.000 2.091 148 R HA -0.139 4.204 4.340 0.004 0.000 0.238 148 R C 1.439 177.768 176.300 0.047 0.000 1.136 148 R CA 2.196 58.321 56.100 0.042 0.000 0.959 148 R CB -0.771 29.542 30.300 0.022 0.000 0.856 148 R HN 0.864 nan 8.270 nan 0.000 0.437 149 N N -0.789 117.937 118.700 0.043 0.000 2.398 149 N HA -0.009 4.734 4.740 0.004 0.000 0.188 149 N C 1.055 176.599 175.510 0.057 0.000 1.122 149 N CA 1.202 54.279 53.050 0.045 0.000 0.866 149 N CB 0.446 38.955 38.487 0.036 0.000 0.970 149 N HN 0.354 nan 8.380 nan 0.000 0.462 150 G N -0.012 108.826 108.800 0.064 0.000 2.258 150 G HA2 -0.289 3.674 3.960 0.004 0.000 0.233 150 G HA3 -0.289 3.674 3.960 0.004 0.000 0.233 150 G C -0.158 174.779 174.900 0.062 0.000 1.006 150 G CA 0.119 45.255 45.100 0.061 0.000 0.620 150 G HN 0.460 nan 8.290 nan 0.000 0.511 151 K N 2.248 122.688 120.400 0.067 0.000 2.401 151 K HA 0.430 4.753 4.320 0.004 0.000 0.278 151 K C 0.850 177.500 176.600 0.084 0.000 1.018 151 K CA 0.684 57.015 56.287 0.074 0.000 0.981 151 K CB 0.629 33.168 32.500 0.066 0.000 0.933 151 K HN 0.441 nan 8.250 nan 0.000 0.477 152 T N -1.431 113.181 114.554 0.096 0.000 2.909 152 T HA 0.102 4.454 4.350 0.004 0.000 0.286 152 T C 1.151 175.919 174.700 0.114 0.000 1.002 152 T CA -0.834 61.338 62.100 0.121 0.000 1.074 152 T CB 1.478 70.422 68.868 0.125 0.000 0.984 152 T HN 0.515 nan 8.240 nan 0.000 0.495 153 S N 0.488 116.282 115.700 0.156 0.000 2.528 153 S HA 0.236 4.709 4.470 0.004 0.000 0.219 153 S C 0.313 174.976 174.600 0.104 0.000 0.985 153 S CA -0.172 58.111 58.200 0.139 0.000 0.914 153 S CB -0.292 63.016 63.200 0.179 0.000 0.776 153 S HN 0.654 nan 8.310 nan 0.000 0.526 154 K N 0.801 121.236 120.400 0.059 0.000 2.480 154 K HA 0.571 4.894 4.320 0.004 0.000 0.258 154 K C -1.254 175.304 176.600 -0.071 0.000 0.990 154 K CA -0.732 55.507 56.287 -0.080 0.000 0.857 154 K CB 1.403 33.691 32.500 -0.355 0.000 1.384 154 K HN -0.039 nan 8.250 nan 0.000 0.446 155 K N 2.197 122.553 120.400 -0.072 0.000 2.316 155 K HA 0.300 4.623 4.320 0.004 0.000 0.289 155 K C -0.796 175.781 176.600 -0.039 0.000 1.070 155 K CA -0.096 56.177 56.287 -0.023 0.000 0.928 155 K CB 0.289 32.779 32.500 -0.016 0.000 1.039 155 K HN 0.410 nan 8.250 nan 0.000 0.480 156 I N 5.341 125.931 120.570 0.033 0.000 2.312 156 I HA 0.235 4.408 4.170 0.004 0.000 0.290 156 I C 0.180 176.411 176.117 0.190 0.000 1.008 156 I CA -0.362 60.983 61.300 0.075 0.000 1.226 156 I CB 0.516 38.583 38.000 0.111 0.000 1.371 156 I HN 0.804 nan 8.210 nan 0.000 0.468 157 T N 3.896 118.539 114.554 0.149 0.000 2.916 157 T HA 0.696 5.049 4.350 0.004 0.000 0.292 157 T C -0.133 174.664 174.700 0.161 0.000 1.055 157 T CA -0.748 61.444 62.100 0.153 0.000 1.009 157 T CB 2.096 71.009 68.868 0.074 0.000 1.118 157 T HN 0.281 nan 8.240 nan 0.000 0.497 158 I N 2.599 123.224 120.570 0.092 0.000 2.256 158 I HA 0.319 4.492 4.170 0.004 0.000 0.294 158 I C 1.649 177.772 176.117 0.009 0.000 1.127 158 I CA -0.777 60.526 61.300 0.005 0.000 1.247 158 I CB 0.578 38.416 38.000 -0.269 0.000 1.460 158 I HN 0.974 nan 8.210 nan 0.000 0.511 159 A N 4.267 127.123 122.820 0.061 0.000 1.933 159 A HA -0.116 4.207 4.320 0.004 0.000 0.218 159 A C 0.755 178.373 177.584 0.056 0.000 1.175 159 A CA 1.506 53.578 52.037 0.058 0.000 0.628 159 A CB -0.101 18.944 19.000 0.075 0.000 0.814 159 A HN 0.671 nan 8.150 nan 0.000 0.444 160 D N -3.545 116.901 120.400 0.078 0.000 2.623 160 D HA 0.517 5.160 4.640 0.004 0.000 0.241 160 D C -1.268 175.039 176.300 0.010 0.000 1.241 160 D CA 0.270 54.321 54.000 0.084 0.000 0.788 160 D CB 1.788 42.707 40.800 0.199 0.000 1.413 160 D HN 0.578 nan 8.370 nan 0.000 0.429 161 C N 0.139 119.329 119.300 -0.183 0.000 3.292 161 C HA 1.095 5.558 4.460 0.004 0.000 0.338 161 C C 0.014 174.588 174.990 -0.692 0.000 1.323 161 C CA -0.063 58.598 59.018 -0.595 0.000 1.232 161 C CB 1.128 28.746 27.740 -0.202 0.000 1.517 161 C HN 0.888 nan 8.230 nan 0.000 0.470 162 G N 0.184 108.402 108.800 -0.970 0.000 2.321 162 G HA2 0.512 4.474 3.960 0.004 0.000 0.296 162 G HA3 0.512 4.474 3.960 0.004 0.000 0.296 162 G C -2.386 172.461 174.900 -0.088 0.000 1.287 162 G CA -0.416 44.491 45.100 -0.321 0.000 0.846 162 G HN 1.117 nan 8.290 nan 0.000 0.508 163 Q N -0.499 119.372 119.800 0.118 0.000 2.256 163 Q HA 0.652 4.995 4.340 0.004 0.000 0.257 163 Q C 0.288 176.433 176.000 0.240 0.000 0.936 163 Q CA -0.701 55.199 55.803 0.162 0.000 0.903 163 Q CB 1.528 30.315 28.738 0.082 0.000 1.263 163 Q HN 0.448 nan 8.270 nan 0.000 0.440 164 L N 1.809 123.170 121.223 0.230 0.000 2.269 164 L HA 0.362 4.704 4.340 0.004 0.000 0.200 164 L C 0.811 177.734 176.870 0.088 0.000 1.069 164 L CA 0.477 55.410 54.840 0.155 0.000 0.804 164 L CB 0.308 42.445 42.059 0.130 0.000 0.987 164 L HN 0.689 nan 8.230 nan 0.000 0.468 165 E N 0.000 120.249 120.200 0.082 0.000 2.725 165 E HA 0.000 4.353 4.350 0.004 0.000 0.291 165 E CA 0.000 56.433 56.400 0.056 0.000 0.976 165 E CB 0.000 29.726 29.700 0.044 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440