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 1p74_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDLYAVWGNP IAQSKSPLIQ NKLAAQTHQT MEYIAKLGDL DAFEQQLLAF DATA SEQUENCE FEEGAKGCNI TSPFKERAYQ LADEYSQRAK LAEACNTLKK LDDGKLYADN DATA SEQUENCE TDGIGLVTDL QRLNWLRPNQ HVLILGAGGA TKGVLLPLLQ AQQNIVLANR DATA SEQUENCE TFSKTKELAE RFQPYGNIQA VSMDSIPLQT YDLVINATSA XXXXXXASVD DATA SEQUENCE AEILKLGSAF YDMQYAKGTD TPFIALCKSL GLTNVSDGFG MLVAQAAHSF DATA SEQUENCE HLWRGVMPDF VSVYEQLKKA ML 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 D N 3.787 124.203 120.400 0.027 0.000 2.389 2 D HA 0.407 5.046 4.640 -0.001 0.000 0.247 2 D C -0.744 175.514 176.300 -0.070 0.000 1.128 2 D CA 0.031 54.001 54.000 -0.049 0.000 0.884 2 D CB 1.483 42.300 40.800 0.029 0.000 1.194 2 D HN 0.514 nan 8.370 nan 0.000 0.441 3 L N 3.199 124.252 121.223 -0.285 0.000 2.322 3 L HA 0.451 4.790 4.340 -0.001 0.000 0.279 3 L C -1.465 175.097 176.870 -0.514 0.000 1.036 3 L CA -0.293 54.403 54.840 -0.241 0.000 0.807 3 L CB 0.722 42.636 42.059 -0.240 0.000 1.226 3 L HN 0.269 nan 8.230 nan 0.000 0.433 4 Y N 2.774 122.985 120.300 -0.148 0.000 2.615 4 Y HA 0.860 5.409 4.550 -0.001 0.000 0.341 4 Y C -0.192 175.455 175.900 -0.421 0.000 1.089 4 Y CA -0.380 57.545 58.100 -0.292 0.000 1.049 4 Y CB 2.135 40.301 38.460 -0.491 0.000 1.296 4 Y HN 0.790 nan 8.280 nan 0.000 0.470 5 A N 0.396 122.964 122.820 -0.420 0.000 2.612 5 A HA 0.668 4.987 4.320 -0.001 0.000 0.293 5 A C -2.169 175.115 177.584 -0.500 0.000 1.075 5 A CA -0.700 50.928 52.037 -0.681 0.000 0.680 5 A CB 1.427 20.100 19.000 -0.546 0.000 1.279 5 A HN 0.646 nan 8.150 nan 0.000 0.411 6 V N 0.879 120.610 119.914 -0.306 0.000 2.427 6 V HA 0.711 4.830 4.120 -0.001 0.000 0.286 6 V C -1.467 174.598 176.094 -0.047 0.000 1.034 6 V CA -0.438 61.944 62.300 0.136 0.000 0.893 6 V CB 0.905 32.953 31.823 0.374 0.000 0.982 6 V HN 0.763 nan 8.190 nan 0.000 0.452 7 W N 4.634 125.959 121.300 0.042 0.000 2.573 7 W HA 0.840 5.498 4.660 -0.002 0.000 0.326 7 W C 0.410 177.021 176.519 0.155 0.000 1.049 7 W CA 0.344 57.706 57.345 0.029 0.000 1.220 7 W CB 2.183 31.655 29.460 0.020 0.000 1.373 7 W HN 0.980 nan 8.180 nan 0.000 0.507 8 G N 1.861 110.903 108.800 0.404 0.000 2.488 8 G HA2 0.368 4.327 3.960 -0.001 0.000 0.301 8 G HA3 0.368 4.327 3.960 -0.001 0.000 0.301 8 G C -1.955 173.170 174.900 0.375 0.000 1.339 8 G CA -0.800 44.545 45.100 0.410 0.000 0.803 8 G HN 0.265 nan 8.290 nan 0.000 0.482 9 N N 0.810 119.599 118.700 0.147 0.000 2.812 9 N HA 0.388 5.128 4.740 -0.001 0.000 0.262 9 N C -2.855 172.642 175.510 -0.021 0.000 1.241 9 N CA -0.547 52.553 53.050 0.084 0.000 0.854 9 N CB 2.534 41.102 38.487 0.134 0.000 1.506 9 N HN 0.335 nan 8.380 nan 0.000 0.576 10 P HA 0.480 nan 4.420 nan 0.000 0.302 10 P C 0.439 177.768 177.300 0.048 0.000 1.307 10 P CA -0.425 62.696 63.100 0.034 0.000 0.754 10 P CB 1.669 33.381 31.700 0.019 0.000 1.298 11 I N -2.465 118.130 120.570 0.042 0.000 5.010 11 I HA 0.226 4.396 4.170 -0.001 0.000 0.329 11 I C 1.860 178.001 176.117 0.041 0.000 1.229 11 I CA 0.544 61.872 61.300 0.046 0.000 1.399 11 I CB -0.716 37.301 38.000 0.027 0.000 1.459 11 I HN 0.276 nan 8.210 nan 0.000 0.500 12 A N 1.042 123.879 122.820 0.028 0.000 2.009 12 A HA -0.289 4.030 4.320 -0.001 0.000 0.222 12 A C 1.918 179.527 177.584 0.042 0.000 1.175 12 A CA 2.233 54.287 52.037 0.029 0.000 0.651 12 A CB -0.729 18.283 19.000 0.020 0.000 0.815 12 A HN 0.650 nan 8.150 nan 0.000 0.459 13 Q N 0.249 120.075 119.800 0.043 0.000 2.364 13 Q HA -0.031 4.309 4.340 -0.001 0.000 0.209 13 Q C 1.027 177.074 176.000 0.079 0.000 0.977 13 Q CA 0.843 56.677 55.803 0.051 0.000 0.885 13 Q CB -0.747 28.013 28.738 0.037 0.000 0.941 13 Q HN 0.515 nan 8.270 nan 0.000 0.464 14 S N 0.808 116.562 115.700 0.090 0.000 2.562 14 S HA 0.065 4.534 4.470 -0.001 0.000 0.281 14 S C 0.852 175.529 174.600 0.128 0.000 1.333 14 S CA -0.252 58.021 58.200 0.122 0.000 1.052 14 S CB 0.626 63.908 63.200 0.137 0.000 0.884 14 S HN 0.173 nan 8.310 nan 0.000 0.506 15 K N 2.642 123.130 120.400 0.147 0.000 2.358 15 K HA 0.126 4.445 4.320 -0.001 0.000 0.200 15 K C 1.856 178.499 176.600 0.072 0.000 1.030 15 K CA 0.042 56.407 56.287 0.130 0.000 1.097 15 K CB 0.155 32.769 32.500 0.190 0.000 0.862 15 K HN 0.444 nan 8.250 nan 0.000 0.534 16 S N 2.348 118.092 115.700 0.073 0.000 2.365 16 S HA -0.095 4.374 4.470 -0.001 0.000 0.225 16 S C -0.991 173.455 174.600 -0.257 0.000 1.039 16 S CA 1.420 59.591 58.200 -0.049 0.000 1.033 16 S CB -0.883 62.374 63.200 0.096 0.000 0.887 16 S HN 0.167 nan 8.310 nan 0.000 0.447 17 P HA -0.086 nan 4.420 nan 0.000 0.215 17 P C 1.680 178.969 177.300 -0.018 0.000 1.157 17 P CA 0.650 63.777 63.100 0.045 0.000 0.868 17 P CB -0.100 31.732 31.700 0.220 0.000 0.788 18 L N -0.483 120.748 121.223 0.013 0.000 1.971 18 L HA -0.204 4.135 4.340 -0.001 0.000 0.215 18 L C 2.154 179.007 176.870 -0.028 0.000 1.072 18 L CA 2.144 56.992 54.840 0.013 0.000 0.758 18 L CB -1.407 40.676 42.059 0.040 0.000 0.889 18 L HN -0.146 nan 8.230 nan 0.000 0.433 19 I N -0.470 120.066 120.570 -0.056 0.000 2.099 19 I HA -0.290 3.879 4.170 -0.001 0.000 0.239 19 I C 2.609 178.647 176.117 -0.132 0.000 1.066 19 I CA 1.484 62.731 61.300 -0.089 0.000 1.324 19 I CB -1.610 36.330 38.000 -0.101 0.000 1.037 19 I HN 0.458 nan 8.210 nan 0.000 0.401 20 Q N 0.710 120.383 119.800 -0.211 0.000 2.096 20 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 20 Q C 1.997 177.990 176.000 -0.011 0.000 0.982 20 Q CA 1.216 56.922 55.803 -0.161 0.000 0.850 20 Q CB -0.556 27.890 28.738 -0.488 0.000 0.901 20 Q HN 0.583 nan 8.270 nan 0.000 0.422 21 N N 1.019 119.720 118.700 0.002 0.000 2.120 21 N HA -0.115 4.624 4.740 -0.001 0.000 0.188 21 N C 1.657 177.176 175.510 0.015 0.000 1.024 21 N CA 0.970 54.060 53.050 0.067 0.000 0.852 21 N CB -0.101 38.435 38.487 0.082 0.000 1.003 21 N HN 0.287 nan 8.380 nan 0.000 0.424 22 K N 0.864 121.245 120.400 -0.033 0.000 2.057 22 K HA -0.018 4.302 4.320 -0.001 0.000 0.207 22 K C 2.160 178.685 176.600 -0.126 0.000 1.049 22 K CA 0.733 56.982 56.287 -0.062 0.000 0.931 22 K CB -0.185 32.276 32.500 -0.066 0.000 0.714 22 K HN 0.129 nan 8.250 nan 0.000 0.440 23 L N 0.446 121.542 121.223 -0.213 0.000 2.042 23 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 23 L C 2.610 179.255 176.870 -0.375 0.000 1.076 23 L CA 1.190 55.754 54.840 -0.459 0.000 0.749 23 L CB -0.670 40.871 42.059 -0.862 0.000 0.893 23 L HN 0.233 nan 8.230 nan 0.000 0.432 24 A N 0.184 122.971 122.820 -0.055 0.000 1.858 24 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 24 A C 2.563 180.183 177.584 0.060 0.000 1.190 24 A CA 1.733 53.885 52.037 0.193 0.000 0.617 24 A CB -0.817 18.345 19.000 0.269 0.000 0.827 24 A HN 0.383 nan 8.150 nan 0.000 0.443 25 A N -1.269 121.560 122.820 0.014 0.000 1.940 25 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 25 A C 2.174 179.695 177.584 -0.106 0.000 1.176 25 A CA 1.801 53.834 52.037 -0.006 0.000 0.631 25 A CB -0.553 18.448 19.000 0.002 0.000 0.814 25 A HN 0.585 nan 8.150 nan 0.000 0.446 26 Q N -0.461 119.249 119.800 -0.150 0.000 2.224 26 Q HA -0.125 4.215 4.340 -0.001 0.000 0.203 26 Q C 1.295 177.063 176.000 -0.387 0.000 0.970 26 Q CA 1.809 57.478 55.803 -0.223 0.000 0.865 26 Q CB -0.100 28.526 28.738 -0.186 0.000 0.922 26 Q HN 0.772 nan 8.270 nan 0.000 0.445 27 T N -3.313 111.055 114.554 -0.310 0.000 3.174 27 T HA 0.125 4.474 4.350 -0.001 0.000 0.269 27 T C -0.205 174.383 174.700 -0.188 0.000 1.017 27 T CA -0.292 61.649 62.100 -0.264 0.000 0.899 27 T CB -0.005 68.889 68.868 0.043 0.000 1.077 27 T HN 0.309 nan 8.240 nan 0.000 0.552 28 H N 0.600 119.728 119.070 0.096 0.000 2.791 28 H HA -0.103 4.452 4.556 -0.001 0.000 0.302 28 H C -0.576 174.817 175.328 0.109 0.000 1.198 28 H CA 0.524 56.624 56.048 0.088 0.000 1.145 28 H CB -1.998 27.804 29.762 0.067 0.000 1.385 28 H HN 0.479 nan 8.280 nan 0.000 0.409 29 Q N 0.880 120.796 119.800 0.194 0.000 2.267 29 Q HA 0.239 4.579 4.340 -0.001 0.000 0.255 29 Q C 0.610 176.707 176.000 0.161 0.000 0.923 29 Q CA -0.072 55.843 55.803 0.188 0.000 0.925 29 Q CB 1.122 30.002 28.738 0.237 0.000 1.195 29 Q HN 0.187 nan 8.270 nan 0.000 0.417 30 T N 4.757 119.392 114.554 0.135 0.000 3.688 30 T HA 0.364 4.713 4.350 -0.001 0.000 0.307 30 T C 0.395 175.171 174.700 0.128 0.000 1.382 30 T CA -0.023 62.147 62.100 0.116 0.000 1.136 30 T CB -0.666 68.255 68.868 0.088 0.000 1.207 30 T HN 0.474 nan 8.240 nan 0.000 0.854 31 M N 0.436 120.130 119.600 0.157 0.000 2.755 31 M HA 0.766 5.246 4.480 -0.001 0.000 0.273 31 M C -1.643 174.777 176.300 0.199 0.000 1.278 31 M CA -1.159 54.262 55.300 0.202 0.000 0.819 31 M CB 2.509 35.268 32.600 0.266 0.000 1.694 31 M HN 0.216 nan 8.290 nan 0.000 0.460 32 E N 0.356 120.697 120.200 0.235 0.000 2.366 32 E HA 0.539 4.889 4.350 -0.001 0.000 0.278 32 E C -2.326 174.454 176.600 0.300 0.000 0.923 32 E CA -0.846 55.688 56.400 0.222 0.000 0.761 32 E CB 2.667 32.451 29.700 0.140 0.000 1.231 32 E HN 0.732 nan 8.360 nan 0.000 0.443 33 Y N 3.007 123.399 120.300 0.153 0.000 2.361 33 Y HA 0.565 5.114 4.550 -0.001 0.000 0.337 33 Y C -0.835 175.128 175.900 0.104 0.000 0.965 33 Y CA -0.871 57.325 58.100 0.161 0.000 1.091 33 Y CB 1.144 39.706 38.460 0.170 0.000 1.182 33 Y HN 0.721 nan 8.280 nan 0.000 0.450 34 I N 2.011 122.596 120.570 0.025 0.000 3.206 34 I HA 0.996 5.165 4.170 -0.001 0.000 0.313 34 I C -1.167 174.906 176.117 -0.073 0.000 1.103 34 I CA -1.458 59.858 61.300 0.027 0.000 0.985 34 I CB 2.092 40.072 38.000 -0.034 0.000 1.240 34 I HN 0.610 nan 8.210 nan 0.000 0.464 35 A N 2.229 125.006 122.820 -0.072 0.000 2.292 35 A HA 0.660 4.979 4.320 -0.001 0.000 0.319 35 A C -0.551 176.837 177.584 -0.326 0.000 1.206 35 A CA -0.643 51.317 52.037 -0.129 0.000 0.835 35 A CB 0.675 19.660 19.000 -0.026 0.000 1.164 35 A HN 0.691 nan 8.150 nan 0.000 0.505 36 K N 2.178 122.236 120.400 -0.570 0.000 2.463 36 K HA 0.356 4.675 4.320 -0.001 0.000 0.255 36 K C -1.498 174.735 176.600 -0.612 0.000 0.942 36 K CA -0.726 55.028 56.287 -0.889 0.000 0.814 36 K CB 2.118 33.438 32.500 -1.967 0.000 1.122 36 K HN 0.631 nan 8.250 nan 0.000 0.425 37 L N 2.430 123.458 121.223 -0.325 0.000 2.313 37 L HA 0.328 4.667 4.340 -0.001 0.000 0.282 37 L C 0.092 177.005 176.870 0.071 0.000 1.092 37 L CA 0.361 55.165 54.840 -0.060 0.000 0.831 37 L CB 0.817 42.867 42.059 -0.015 0.000 1.159 37 L HN 0.685 nan 8.230 nan 0.000 0.442 38 G N 3.233 112.203 108.800 0.284 0.000 2.338 38 G HA2 0.259 4.219 3.960 -0.001 0.000 0.298 38 G HA3 0.259 4.219 3.960 -0.001 0.000 0.298 38 G C -0.862 174.228 174.900 0.317 0.000 1.140 38 G CA -0.531 44.767 45.100 0.330 0.000 0.860 38 G HN 0.741 nan 8.290 nan 0.000 0.470 39 D N 1.557 122.101 120.400 0.241 0.000 2.390 39 D HA 0.072 4.711 4.640 -0.001 0.000 0.249 39 D C 1.597 178.076 176.300 0.299 0.000 1.144 39 D CA -0.610 53.523 54.000 0.222 0.000 0.880 39 D CB 0.980 41.869 40.800 0.149 0.000 1.182 39 D HN 0.056 nan 8.370 nan 0.000 0.451 40 L N 3.090 124.488 121.223 0.292 0.000 2.129 40 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 40 L C 1.473 178.497 176.870 0.257 0.000 1.087 40 L CA 1.780 56.801 54.840 0.302 0.000 0.757 40 L CB -0.307 41.846 42.059 0.156 0.000 0.896 40 L HN 0.622 nan 8.230 nan 0.000 0.434 41 D N -2.257 118.254 120.400 0.184 0.000 2.431 41 D HA 0.163 4.802 4.640 -0.001 0.000 0.227 41 D C 1.706 178.081 176.300 0.126 0.000 1.030 41 D CA 0.925 55.010 54.000 0.140 0.000 0.897 41 D CB 0.585 41.441 40.800 0.092 0.000 1.058 41 D HN 0.312 nan 8.370 nan 0.000 0.500 42 A N 0.451 123.342 122.820 0.117 0.000 2.308 42 A HA 0.081 4.400 4.320 -0.001 0.000 0.217 42 A C 1.526 179.116 177.584 0.009 0.000 1.216 42 A CA -0.310 51.762 52.037 0.058 0.000 0.864 42 A CB -0.473 18.556 19.000 0.047 0.000 0.902 42 A HN 0.154 nan 8.150 nan 0.000 0.499 43 F N 2.510 122.378 119.950 -0.136 0.000 2.039 43 F HA -0.353 4.174 4.527 -0.001 0.000 0.296 43 F C 2.167 177.738 175.800 -0.381 0.000 1.119 43 F CA 2.637 60.416 58.000 -0.367 0.000 1.211 43 F CB -0.414 38.147 39.000 -0.733 0.000 0.956 43 F HN 0.443 nan 8.300 nan 0.000 0.496 44 E N -0.333 119.433 120.200 -0.723 0.000 2.114 44 E HA -0.326 4.023 4.350 -0.001 0.000 0.199 44 E C 2.077 178.343 176.600 -0.557 0.000 1.008 44 E CA 1.894 57.822 56.400 -0.786 0.000 0.810 44 E CB -0.673 28.869 29.700 -0.263 0.000 0.739 44 E HN 0.554 nan 8.360 nan 0.000 0.456 45 Q N 0.453 120.056 119.800 -0.330 0.000 2.245 45 Q HA -0.043 4.296 4.340 -0.001 0.000 0.201 45 Q C 2.049 177.914 176.000 -0.225 0.000 0.955 45 Q CA 0.911 56.584 55.803 -0.216 0.000 0.870 45 Q CB 0.170 28.841 28.738 -0.112 0.000 0.945 45 Q HN 0.361 nan 8.270 nan 0.000 0.461 46 Q N -0.555 119.074 119.800 -0.286 0.000 2.083 46 Q HA -0.121 4.218 4.340 -0.001 0.000 0.198 46 Q C 1.814 177.560 176.000 -0.424 0.000 0.969 46 Q CA 0.888 56.570 55.803 -0.202 0.000 0.838 46 Q CB -0.158 28.553 28.738 -0.045 0.000 0.900 46 Q HN 0.261 nan 8.270 nan 0.000 0.436 47 L N 1.039 121.694 121.223 -0.947 0.000 1.989 47 L HA -0.191 4.148 4.340 -0.001 0.000 0.211 47 L C 2.027 178.634 176.870 -0.439 0.000 1.071 47 L CA 1.687 55.837 54.840 -1.148 0.000 0.749 47 L CB -0.509 40.667 42.059 -1.472 0.000 0.890 47 L HN 0.210 nan 8.230 nan 0.000 0.431 48 L N -1.092 119.963 121.223 -0.279 0.000 2.131 48 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 48 L C 2.562 179.432 176.870 0.000 0.000 1.092 48 L CA 1.013 55.829 54.840 -0.041 0.000 0.759 48 L CB -0.824 41.189 42.059 -0.078 0.000 0.903 48 L HN 0.396 nan 8.230 nan 0.000 0.435 49 A N -0.044 122.750 122.820 -0.044 0.000 1.898 49 A HA -0.251 4.068 4.320 -0.001 0.000 0.216 49 A C 2.154 179.761 177.584 0.039 0.000 1.181 49 A CA 1.181 53.219 52.037 0.002 0.000 0.620 49 A CB -0.772 18.232 19.000 0.006 0.000 0.819 49 A HN 0.423 nan 8.150 nan 0.000 0.442 50 F N -0.503 119.368 119.950 -0.132 0.000 2.202 50 F HA -0.178 4.348 4.527 -0.001 0.000 0.301 50 F C 1.685 177.351 175.800 -0.223 0.000 1.082 50 F CA 1.656 59.566 58.000 -0.151 0.000 1.313 50 F CB -0.171 38.777 39.000 -0.086 0.000 1.024 50 F HN 0.195 nan 8.300 nan 0.000 0.495 51 F N 0.790 120.699 119.950 -0.068 0.000 2.270 51 F HA -0.018 4.508 4.527 -0.002 0.000 0.295 51 F C 2.570 178.266 175.800 -0.173 0.000 1.087 51 F CA 1.304 59.193 58.000 -0.184 0.000 1.365 51 F CB -1.068 37.886 39.000 -0.077 0.000 1.056 51 F HN 0.090 nan 8.300 nan 0.000 0.506 52 E N 0.905 121.140 120.200 0.059 0.000 2.077 52 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 52 E C 1.770 178.341 176.600 -0.049 0.000 0.989 52 E CA 1.445 57.846 56.400 0.001 0.000 0.800 52 E CB -0.168 29.530 29.700 -0.003 0.000 0.746 52 E HN 0.487 nan 8.360 nan 0.000 0.452 53 E N -0.880 119.269 120.200 -0.084 0.000 2.219 53 E HA -0.170 4.179 4.350 -0.001 0.000 0.198 53 E C 1.154 177.659 176.600 -0.160 0.000 0.998 53 E CA 0.842 57.170 56.400 -0.120 0.000 0.818 53 E CB -0.071 29.543 29.700 -0.143 0.000 0.741 53 E HN 0.561 nan 8.360 nan 0.000 0.477 54 G N -0.050 108.633 108.800 -0.195 0.000 2.227 54 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.168 54 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.168 54 G C 0.231 174.960 174.900 -0.284 0.000 1.006 54 G CA -0.185 44.802 45.100 -0.189 0.000 0.684 54 G HN 0.453 nan 8.290 nan 0.000 0.489 55 A N 0.238 122.766 122.820 -0.486 0.000 2.507 55 A HA 0.595 4.914 4.320 -0.001 0.000 0.235 55 A C 1.387 178.789 177.584 -0.304 0.000 1.070 55 A CA 0.856 52.500 52.037 -0.654 0.000 0.768 55 A CB 0.457 18.530 19.000 -1.546 0.000 1.011 55 A HN 0.118 nan 8.150 nan 0.000 0.502 56 K N 0.470 120.544 120.400 -0.544 0.000 2.352 56 K HA 0.266 4.586 4.320 -0.001 0.000 0.194 56 K C 0.803 177.270 176.600 -0.222 0.000 1.038 56 K CA 1.063 57.089 56.287 -0.436 0.000 1.023 56 K CB 0.335 32.457 32.500 -0.630 0.000 0.840 56 K HN 1.056 nan 8.250 nan 0.000 0.519 57 G N 0.121 108.795 108.800 -0.209 0.000 2.322 57 G HA2 0.397 4.356 3.960 -0.001 0.000 0.295 57 G HA3 0.397 4.356 3.960 -0.001 0.000 0.295 57 G C -1.459 173.583 174.900 0.235 0.000 1.369 57 G CA -0.412 44.805 45.100 0.195 0.000 0.821 57 G HN 0.164 nan 8.290 nan 0.000 0.536 58 C N -0.954 118.675 119.300 0.547 0.000 3.307 58 C HA 0.823 5.282 4.460 -0.001 0.000 0.333 58 C C -0.807 174.664 174.990 0.802 0.000 1.291 58 C CA -1.474 57.849 59.018 0.507 0.000 1.273 58 C CB 1.241 29.244 27.740 0.438 0.000 1.580 58 C HN 0.812 nan 8.230 nan 0.000 0.481 59 N N 0.783 119.905 118.700 0.703 0.000 2.492 59 N HA 0.716 5.455 4.740 -0.001 0.000 0.289 59 N C -0.938 174.853 175.510 0.470 0.000 1.133 59 N CA -0.272 53.146 53.050 0.613 0.000 0.961 59 N CB 1.376 40.242 38.487 0.632 0.000 1.186 59 N HN 0.688 nan 8.380 nan 0.000 0.493 60 I N 0.574 121.369 120.570 0.375 0.000 2.498 60 I HA 0.277 4.446 4.170 -0.001 0.000 0.290 60 I C 0.684 176.947 176.117 0.243 0.000 1.032 60 I CA -0.344 61.156 61.300 0.332 0.000 1.073 60 I CB 1.442 39.622 38.000 0.301 0.000 1.251 60 I HN 0.375 nan 8.210 nan 0.000 0.426 61 T N 3.118 117.807 114.554 0.225 0.000 2.718 61 T HA 0.417 4.766 4.350 -0.001 0.000 0.267 61 T C 0.102 174.819 174.700 0.029 0.000 0.957 61 T CA -0.239 61.937 62.100 0.127 0.000 1.025 61 T CB 1.507 70.453 68.868 0.129 0.000 1.355 61 T HN 0.523 nan 8.240 nan 0.000 0.572 62 S N 2.753 118.424 115.700 -0.047 0.000 2.558 62 S HA 0.231 4.701 4.470 -0.001 0.000 0.293 62 S C -1.973 172.384 174.600 -0.404 0.000 1.292 62 S CA -0.459 57.628 58.200 -0.188 0.000 1.063 62 S CB 0.608 63.730 63.200 -0.131 0.000 0.831 62 S HN 0.546 nan 8.310 nan 0.000 0.499 63 P HA 0.325 nan 4.420 nan 0.000 0.285 63 P C -0.458 176.429 177.300 -0.688 0.000 1.758 63 P CA -0.168 62.554 63.100 -0.630 0.000 1.278 63 P CB -0.134 31.248 31.700 -0.531 0.000 1.620 64 F N -0.507 119.290 119.950 -0.255 0.000 2.647 64 F HA 0.403 4.930 4.527 -0.000 0.000 0.300 64 F C 1.832 177.537 175.800 -0.159 0.000 1.106 64 F CA -0.308 57.462 58.000 -0.384 0.000 1.313 64 F CB -0.117 38.169 39.000 -1.191 0.000 1.007 64 F HN -0.207 nan 8.300 nan 0.000 0.536 65 K N 1.117 121.544 120.400 0.045 0.000 2.063 65 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 65 K C 1.692 178.365 176.600 0.121 0.000 1.048 65 K CA 1.869 58.210 56.287 0.091 0.000 0.928 65 K CB -0.160 32.365 32.500 0.041 0.000 0.713 65 K HN 0.382 nan 8.250 nan 0.000 0.442 66 E N 0.385 120.641 120.200 0.092 0.000 2.107 66 E HA -0.140 4.210 4.350 -0.001 0.000 0.191 66 E C 2.119 178.836 176.600 0.195 0.000 0.982 66 E CA 0.855 57.335 56.400 0.133 0.000 0.809 66 E CB 0.007 29.753 29.700 0.077 0.000 0.756 66 E HN 0.258 nan 8.360 nan 0.000 0.459 67 R N 0.740 121.356 120.500 0.195 0.000 2.090 67 R HA -0.013 4.326 4.340 -0.001 0.000 0.228 67 R C 2.347 178.821 176.300 0.291 0.000 1.110 67 R CA 1.081 57.328 56.100 0.246 0.000 0.973 67 R CB -0.233 30.267 30.300 0.333 0.000 0.869 67 R HN 0.077 nan 8.270 nan 0.000 0.440 68 A N 0.491 123.531 122.820 0.365 0.000 1.930 68 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 68 A C 1.950 179.660 177.584 0.210 0.000 1.175 68 A CA 1.021 53.258 52.037 0.334 0.000 0.627 68 A CB -0.631 18.611 19.000 0.404 0.000 0.815 68 A HN 0.461 nan 8.150 nan 0.000 0.443 69 Y N 0.687 121.029 120.300 0.070 0.000 2.181 69 Y HA -0.217 4.333 4.550 -0.001 0.000 0.288 69 Y C 2.226 178.093 175.900 -0.056 0.000 1.146 69 Y CA 2.104 60.194 58.100 -0.018 0.000 1.164 69 Y CB -0.269 38.156 38.460 -0.057 0.000 0.982 69 Y HN 0.315 nan 8.280 nan 0.000 0.515 70 Q N 0.266 119.947 119.800 -0.200 0.000 2.364 70 Q HA -0.084 4.256 4.340 -0.001 0.000 0.209 70 Q C 2.151 178.041 176.000 -0.183 0.000 0.977 70 Q CA 1.207 56.844 55.803 -0.276 0.000 0.885 70 Q CB -0.250 28.430 28.738 -0.097 0.000 0.941 70 Q HN 0.580 nan 8.270 nan 0.000 0.464 71 L N -0.145 121.020 121.223 -0.096 0.000 2.509 71 L HA 0.155 4.494 4.340 -0.001 0.000 0.222 71 L C 0.910 177.739 176.870 -0.068 0.000 1.123 71 L CA -0.274 54.524 54.840 -0.070 0.000 0.856 71 L CB -0.172 41.860 42.059 -0.044 0.000 0.985 71 L HN -0.071 nan 8.230 nan 0.000 0.456 72 A N 0.117 122.886 122.820 -0.084 0.000 2.462 72 A HA 0.036 4.355 4.320 -0.001 0.000 0.243 72 A C 0.625 178.221 177.584 0.019 0.000 1.076 72 A CA -0.146 51.880 52.037 -0.019 0.000 0.773 72 A CB 0.232 19.249 19.000 0.027 0.000 1.010 72 A HN 0.187 nan 8.150 nan 0.000 0.493 73 D N 0.258 120.689 120.400 0.051 0.000 2.262 73 D HA 0.037 4.677 4.640 -0.001 0.000 0.212 73 D C -0.033 176.335 176.300 0.114 0.000 0.964 73 D CA 0.925 54.962 54.000 0.061 0.000 0.875 73 D CB 0.443 41.256 40.800 0.021 0.000 0.996 73 D HN 0.638 nan 8.370 nan 0.000 0.497 74 E N 0.122 120.413 120.200 0.152 0.000 2.317 74 E HA 0.411 4.760 4.350 -0.001 0.000 0.270 74 E C -0.926 175.778 176.600 0.172 0.000 0.885 74 E CA -0.777 55.699 56.400 0.125 0.000 0.760 74 E CB 2.452 32.269 29.700 0.194 0.000 1.227 74 E HN 0.092 nan 8.360 nan 0.000 0.434 75 Y N -2.169 118.164 120.300 0.054 0.000 2.609 75 Y HA 0.538 5.087 4.550 -0.001 0.000 0.336 75 Y C -0.143 175.753 175.900 -0.007 0.000 1.129 75 Y CA -1.308 56.723 58.100 -0.116 0.000 1.040 75 Y CB 0.714 39.212 38.460 0.063 0.000 1.310 75 Y HN 0.366 nan 8.280 nan 0.000 0.460 76 S N 0.611 116.341 115.700 0.051 0.000 2.617 76 S HA 0.113 4.582 4.470 -0.001 0.000 0.269 76 S C 0.923 175.603 174.600 0.134 0.000 1.292 76 S CA -0.049 58.219 58.200 0.114 0.000 1.010 76 S CB 1.677 64.919 63.200 0.070 0.000 0.944 76 S HN 1.026 nan 8.310 nan 0.000 0.536 77 Q N 1.175 121.023 119.800 0.081 0.000 2.152 77 Q HA -0.206 4.133 4.340 -0.001 0.000 0.206 77 Q C 2.112 178.099 176.000 -0.022 0.000 0.985 77 Q CA 1.506 57.333 55.803 0.039 0.000 0.863 77 Q CB -0.127 28.614 28.738 0.004 0.000 0.904 77 Q HN 0.807 nan 8.270 nan 0.000 0.422 78 R N -0.353 120.129 120.500 -0.030 0.000 2.073 78 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 78 R C 2.365 178.610 176.300 -0.091 0.000 1.134 78 R CA 1.262 57.324 56.100 -0.065 0.000 0.952 78 R CB -0.339 29.924 30.300 -0.062 0.000 0.850 78 R HN 0.341 nan 8.270 nan 0.000 0.433 79 A N 1.302 124.072 122.820 -0.083 0.000 1.930 79 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 79 A C 2.026 179.375 177.584 -0.392 0.000 1.175 79 A CA 1.617 53.527 52.037 -0.212 0.000 0.627 79 A CB -0.274 18.670 19.000 -0.093 0.000 0.815 79 A HN 0.156 nan 8.150 nan 0.000 0.443 80 K N -0.261 120.071 120.400 -0.114 0.000 2.002 80 K HA -0.052 4.267 4.320 -0.001 0.000 0.209 80 K C 1.750 178.243 176.600 -0.178 0.000 1.048 80 K CA 1.354 57.597 56.287 -0.072 0.000 0.930 80 K CB -0.435 32.183 32.500 0.195 0.000 0.714 80 K HN 0.256 nan 8.250 nan 0.000 0.438 81 L N 0.618 121.735 121.223 -0.177 0.000 2.083 81 L HA -0.030 4.309 4.340 -0.001 0.000 0.209 81 L C 2.310 179.058 176.870 -0.203 0.000 1.083 81 L CA 2.086 56.758 54.840 -0.280 0.000 0.752 81 L CB -1.409 40.437 42.059 -0.356 0.000 0.899 81 L HN 0.436 nan 8.230 nan 0.000 0.433 82 A N -1.107 121.630 122.820 -0.139 0.000 2.169 82 A HA -0.077 4.242 4.320 -0.001 0.000 0.212 82 A C 0.969 178.430 177.584 -0.206 0.000 1.153 82 A CA 0.252 52.237 52.037 -0.087 0.000 0.756 82 A CB -0.249 18.697 19.000 -0.091 0.000 0.813 82 A HN 0.579 nan 8.150 nan 0.000 0.471 83 E N -1.998 117.966 120.200 -0.394 0.000 2.440 83 E HA -0.200 4.149 4.350 -0.001 0.000 0.246 83 E C 0.072 176.389 176.600 -0.471 0.000 1.165 83 E CA 0.313 56.434 56.400 -0.465 0.000 0.726 83 E CB -2.387 27.238 29.700 -0.124 0.000 1.271 83 E HN 1.150 nan 8.360 nan 0.000 0.397 84 A N -0.581 121.843 122.820 -0.660 0.000 2.586 84 A HA 0.706 5.025 4.320 -0.001 0.000 0.291 84 A C -0.833 176.588 177.584 -0.272 0.000 1.062 84 A CA -0.232 51.628 52.037 -0.296 0.000 0.666 84 A CB 1.505 20.433 19.000 -0.120 0.000 1.281 84 A HN 0.693 nan 8.150 nan 0.000 0.421 85 C N 0.630 119.906 119.300 -0.040 0.000 2.994 85 C HA 0.858 5.317 4.460 -0.001 0.000 0.305 85 C C 0.264 175.306 174.990 0.087 0.000 1.251 85 C CA -0.199 58.826 59.018 0.011 0.000 1.478 85 C CB 1.835 29.625 27.740 0.083 0.000 1.922 85 C HN 1.194 nan 8.230 nan 0.000 0.472 86 N N -0.160 118.595 118.700 0.092 0.000 2.171 86 N HA 0.170 4.909 4.740 -0.001 0.000 0.212 86 N C -0.280 175.361 175.510 0.218 0.000 1.184 86 N CA 0.038 53.176 53.050 0.147 0.000 0.888 86 N CB 0.678 39.230 38.487 0.109 0.000 1.038 86 N HN 0.789 nan 8.380 nan 0.000 0.517 87 T N 1.226 115.901 114.554 0.200 0.000 2.921 87 T HA 0.536 4.886 4.350 -0.001 0.000 0.297 87 T C -0.934 173.958 174.700 0.320 0.000 1.013 87 T CA -0.511 61.756 62.100 0.279 0.000 0.990 87 T CB 1.923 70.837 68.868 0.077 0.000 1.023 87 T HN 0.009 nan 8.240 nan 0.000 0.447 88 L N 2.617 124.157 121.223 0.528 0.000 2.381 88 L HA 0.680 5.019 4.340 -0.001 0.000 0.268 88 L C -0.313 176.948 176.870 0.652 0.000 0.997 88 L CA -0.928 54.188 54.840 0.461 0.000 0.818 88 L CB 2.347 44.660 42.059 0.425 0.000 1.310 88 L HN 0.396 nan 8.230 nan 0.000 0.416 89 K N 2.984 123.657 120.400 0.455 0.000 2.426 89 K HA 0.334 4.653 4.320 -0.001 0.000 0.254 89 K C -1.033 175.641 176.600 0.124 0.000 0.936 89 K CA -0.778 55.784 56.287 0.458 0.000 0.801 89 K CB 1.765 34.602 32.500 0.562 0.000 1.139 89 K HN 0.374 nan 8.250 nan 0.000 0.424 90 K N 5.436 125.816 120.400 -0.033 0.000 2.285 90 K HA 0.136 4.455 4.320 -0.001 0.000 0.286 90 K C -0.350 176.215 176.600 -0.059 0.000 1.072 90 K CA -0.575 55.593 56.287 -0.197 0.000 0.913 90 K CB 0.450 32.752 32.500 -0.330 0.000 1.067 90 K HN 0.436 nan 8.250 nan 0.000 0.479 91 L N 3.191 124.387 121.223 -0.045 0.000 2.475 91 L HA 0.017 4.356 4.340 -0.001 0.000 0.253 91 L C 1.584 178.429 176.870 -0.042 0.000 1.198 91 L CA 0.426 55.251 54.840 -0.025 0.000 0.814 91 L CB 0.443 42.490 42.059 -0.020 0.000 1.134 91 L HN 0.673 nan 8.230 nan 0.000 0.478 92 D N 0.197 120.578 120.400 -0.032 0.000 2.123 92 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 92 D C 1.402 177.680 176.300 -0.037 0.000 0.992 92 D CA 1.594 55.574 54.000 -0.033 0.000 0.833 92 D CB 0.001 40.785 40.800 -0.026 0.000 0.954 92 D HN 0.698 nan 8.370 nan 0.000 0.455 93 D N -0.814 119.564 120.400 -0.036 0.000 2.178 93 D HA -0.018 4.621 4.640 -0.001 0.000 0.202 93 D C 1.599 177.873 176.300 -0.043 0.000 0.974 93 D CA 1.495 55.474 54.000 -0.036 0.000 0.841 93 D CB -0.373 40.408 40.800 -0.031 0.000 0.953 93 D HN 0.316 nan 8.370 nan 0.000 0.478 94 G N -0.785 107.982 108.800 -0.056 0.000 2.273 94 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.162 94 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.162 94 G C 0.000 174.846 174.900 -0.090 0.000 1.006 94 G CA -0.330 44.725 45.100 -0.075 0.000 0.704 94 G HN 0.325 nan 8.290 nan 0.000 0.487 95 K N 0.361 120.721 120.400 -0.067 0.000 2.237 95 K HA 0.564 4.884 4.320 -0.001 0.000 0.270 95 K C 0.106 176.660 176.600 -0.077 0.000 1.015 95 K CA -0.149 56.106 56.287 -0.054 0.000 0.949 95 K CB 1.131 33.622 32.500 -0.015 0.000 0.976 95 K HN 0.157 nan 8.250 nan 0.000 0.472 96 L N 3.353 124.532 121.223 -0.074 0.000 2.272 96 L HA 0.297 4.636 4.340 -0.001 0.000 0.289 96 L C -0.568 176.348 176.870 0.076 0.000 1.032 96 L CA -0.862 53.926 54.840 -0.086 0.000 0.810 96 L CB 0.409 42.365 42.059 -0.172 0.000 1.205 96 L HN 0.565 nan 8.230 nan 0.000 0.422 97 Y N 3.353 123.659 120.300 0.010 0.000 2.330 97 Y HA 0.645 5.194 4.550 -0.001 0.000 0.336 97 Y C -0.132 175.851 175.900 0.139 0.000 1.036 97 Y CA -0.642 57.503 58.100 0.075 0.000 1.125 97 Y CB 1.417 39.914 38.460 0.062 0.000 1.194 97 Y HN 0.613 nan 8.280 nan 0.000 0.469 98 A N 5.207 127.731 122.820 -0.493 0.000 2.330 98 A HA 0.566 4.886 4.320 -0.001 0.000 0.327 98 A C -1.539 175.746 177.584 -0.499 0.000 1.155 98 A CA -0.506 51.366 52.037 -0.275 0.000 0.803 98 A CB 1.186 20.214 19.000 0.047 0.000 1.208 98 A HN 0.776 nan 8.150 nan 0.000 0.477 99 D N 0.538 120.807 120.400 -0.218 0.000 2.596 99 D HA 0.301 4.940 4.640 -0.001 0.000 0.234 99 D C -1.413 174.859 176.300 -0.048 0.000 1.181 99 D CA -0.401 53.516 54.000 -0.138 0.000 0.856 99 D CB 1.662 42.434 40.800 -0.047 0.000 1.498 99 D HN 0.423 nan 8.370 nan 0.000 0.446 100 N N 1.299 119.966 118.700 -0.054 0.000 2.479 100 N HA 0.185 4.925 4.740 -0.001 0.000 0.261 100 N C -0.415 175.062 175.510 -0.055 0.000 0.979 100 N CA -0.167 52.854 53.050 -0.048 0.000 0.930 100 N CB 1.447 39.888 38.487 -0.077 0.000 1.172 100 N HN 0.268 nan 8.380 nan 0.000 0.499 101 T N 2.040 116.570 114.554 -0.039 0.000 3.107 101 T HA 0.042 4.391 4.350 -0.001 0.000 0.249 101 T C 0.793 175.459 174.700 -0.058 0.000 1.096 101 T CA 0.168 62.234 62.100 -0.057 0.000 1.012 101 T CB 0.208 69.061 68.868 -0.025 0.000 0.977 101 T HN 0.468 nan 8.240 nan 0.000 0.527 102 D N 1.439 121.814 120.400 -0.042 0.000 2.088 102 D HA -0.075 4.564 4.640 -0.001 0.000 0.191 102 D C 2.311 178.567 176.300 -0.072 0.000 0.992 102 D CA 1.561 55.539 54.000 -0.037 0.000 0.831 102 D CB -0.745 40.039 40.800 -0.027 0.000 0.973 102 D HN 0.459 nan 8.370 nan 0.000 0.447 103 G N 1.552 110.295 108.800 -0.094 0.000 2.476 103 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 103 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 103 G C 1.803 176.610 174.900 -0.155 0.000 1.164 103 G CA 1.340 46.368 45.100 -0.120 0.000 0.768 103 G HN 0.468 nan 8.290 nan 0.000 0.560 104 I N -1.000 119.445 120.570 -0.207 0.000 2.493 104 I HA 0.130 4.300 4.170 -0.001 0.000 0.254 104 I C 2.594 178.553 176.117 -0.263 0.000 1.160 104 I CA 1.162 62.267 61.300 -0.324 0.000 1.445 104 I CB -0.668 36.990 38.000 -0.570 0.000 1.086 104 I HN 0.073 nan 8.210 nan 0.000 0.433 105 G N 2.000 110.718 108.800 -0.137 0.000 2.402 105 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 105 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 105 G C 1.587 176.417 174.900 -0.117 0.000 1.162 105 G CA 0.864 45.933 45.100 -0.052 0.000 0.777 105 G HN 0.376 nan 8.290 nan 0.000 0.539 106 L N 1.128 122.281 121.223 -0.117 0.000 2.017 106 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 106 L C 2.892 179.644 176.870 -0.196 0.000 1.073 106 L CA 2.231 56.974 54.840 -0.161 0.000 0.745 106 L CB -0.686 41.274 42.059 -0.165 0.000 0.894 106 L HN 0.143 nan 8.230 nan 0.000 0.432 107 V N -1.550 118.263 119.914 -0.169 0.000 2.407 107 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 107 V C 2.254 178.264 176.094 -0.140 0.000 1.055 107 V CA 2.617 64.829 62.300 -0.147 0.000 1.049 107 V CB -0.816 30.930 31.823 -0.128 0.000 0.662 107 V HN 0.646 nan 8.190 nan 0.000 0.455 108 T N 0.062 114.518 114.554 -0.163 0.000 2.746 108 T HA -0.177 4.173 4.350 -0.001 0.000 0.267 108 T C 1.653 176.231 174.700 -0.204 0.000 1.039 108 T CA 2.059 64.030 62.100 -0.215 0.000 1.142 108 T CB -0.464 68.195 68.868 -0.350 0.000 0.866 108 T HN 0.714 nan 8.240 nan 0.000 0.444 109 D N 0.682 120.975 120.400 -0.178 0.000 2.123 109 D HA 0.021 4.660 4.640 -0.001 0.000 0.200 109 D C 2.032 178.287 176.300 -0.075 0.000 0.976 109 D CA 0.678 54.644 54.000 -0.057 0.000 0.831 109 D CB -0.260 40.556 40.800 0.025 0.000 0.974 109 D HN 0.285 nan 8.370 nan 0.000 0.469 110 L N -0.013 121.131 121.223 -0.132 0.000 2.141 110 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 110 L C 2.487 179.333 176.870 -0.039 0.000 1.094 110 L CA 0.896 55.686 54.840 -0.084 0.000 0.763 110 L CB -0.315 41.689 42.059 -0.093 0.000 0.908 110 L HN 0.103 nan 8.230 nan 0.000 0.437 111 Q N -0.483 119.284 119.800 -0.054 0.000 2.172 111 Q HA -0.200 4.139 4.340 -0.001 0.000 0.200 111 Q C 2.276 178.256 176.000 -0.033 0.000 0.964 111 Q CA 1.022 56.807 55.803 -0.031 0.000 0.855 111 Q CB -0.060 28.654 28.738 -0.040 0.000 0.918 111 Q HN 0.365 nan 8.270 nan 0.000 0.444 112 R N 0.825 121.303 120.500 -0.037 0.000 2.091 112 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 112 R C 1.743 177.982 176.300 -0.102 0.000 1.136 112 R CA 1.190 57.273 56.100 -0.028 0.000 0.959 112 R CB -0.130 30.185 30.300 0.025 0.000 0.856 112 R HN 0.233 nan 8.270 nan 0.000 0.437 113 L N 0.727 121.829 121.223 -0.201 0.000 2.554 113 L HA 0.030 4.369 4.340 -0.001 0.000 0.226 113 L C 0.440 177.132 176.870 -0.295 0.000 1.137 113 L CA 0.152 54.737 54.840 -0.424 0.000 0.863 113 L CB -0.328 41.179 42.059 -0.921 0.000 0.985 113 L HN 0.359 nan 8.230 nan 0.000 0.451 114 N N -1.073 117.586 118.700 -0.068 0.000 2.754 114 N HA -0.232 4.508 4.740 -0.001 0.000 0.248 114 N C -0.319 175.371 175.510 0.300 0.000 1.093 114 N CA 0.408 53.508 53.050 0.084 0.000 0.699 114 N CB -1.173 37.366 38.487 0.086 0.000 1.016 114 N HN 0.331 nan 8.380 nan 0.000 0.552 115 W N -0.465 120.835 121.300 -0.000 0.000 2.966 115 W HA 0.498 5.157 4.660 -0.001 0.000 0.406 115 W C 0.660 177.154 176.519 -0.041 0.000 1.027 115 W CA -0.331 57.007 57.345 -0.011 0.000 1.930 115 W CB -0.201 29.263 29.460 0.007 0.000 1.144 115 W HN 0.225 nan 8.180 nan 0.000 0.626 116 L N 1.640 122.956 121.223 0.154 0.000 3.083 116 L HA 0.341 4.681 4.340 -0.001 0.000 0.286 116 L C 0.857 177.743 176.870 0.027 0.000 1.307 116 L CA -0.488 54.385 54.840 0.056 0.000 0.897 116 L CB -0.399 41.668 42.059 0.014 0.000 1.306 116 L HN -0.099 nan 8.230 nan 0.000 0.569 117 R N 0.571 121.090 120.500 0.032 0.000 2.491 117 R HA 0.393 4.733 4.340 -0.001 0.000 0.283 117 R C -2.369 173.921 176.300 -0.015 0.000 1.072 117 R CA -1.185 54.922 56.100 0.011 0.000 1.048 117 R CB -0.289 30.021 30.300 0.017 0.000 0.983 117 R HN 0.119 nan 8.270 nan 0.000 0.450 118 P HA -0.196 nan 4.420 nan 0.000 0.266 118 P C -0.516 176.752 177.300 -0.053 0.000 1.193 118 P CA 0.360 63.440 63.100 -0.033 0.000 0.770 118 P CB 0.360 32.047 31.700 -0.022 0.000 0.836 119 N N -0.566 118.085 118.700 -0.082 0.000 2.909 119 N HA -0.169 4.570 4.740 -0.001 0.000 0.242 119 N C -0.246 175.134 175.510 -0.217 0.000 0.975 119 N CA 0.451 53.421 53.050 -0.132 0.000 0.921 119 N CB -0.503 37.934 38.487 -0.084 0.000 1.112 119 N HN 0.614 nan 8.380 nan 0.000 0.581 120 Q N 0.081 119.781 119.800 -0.166 0.000 2.454 120 Q HA 0.120 4.459 4.340 -0.001 0.000 0.247 120 Q C -0.246 175.582 176.000 -0.287 0.000 1.028 120 Q CA 0.302 56.009 55.803 -0.159 0.000 0.910 120 Q CB 0.503 29.196 28.738 -0.075 0.000 1.276 120 Q HN 0.225 nan 8.270 nan 0.000 0.489 121 H N 0.675 119.751 119.070 0.010 0.000 2.519 121 H HA 0.302 4.857 4.556 -0.001 0.000 0.316 121 H C -0.918 174.485 175.328 0.126 0.000 1.065 121 H CA -0.260 55.827 56.048 0.066 0.000 1.264 121 H CB 0.780 30.564 29.762 0.036 0.000 1.413 121 H HN 0.230 nan 8.280 nan 0.000 0.465 122 V N 5.354 125.375 119.914 0.178 0.000 2.417 122 V HA 0.114 4.233 4.120 -0.001 0.000 0.291 122 V C -0.055 176.045 176.094 0.011 0.000 1.024 122 V CA -0.877 61.464 62.300 0.069 0.000 0.861 122 V CB 2.102 33.916 31.823 -0.015 0.000 0.985 122 V HN 0.415 nan 8.190 nan 0.000 0.436 123 L N 6.842 127.959 121.223 -0.176 0.000 2.265 123 L HA 0.610 4.949 4.340 -0.001 0.000 0.289 123 L C -0.494 176.259 176.870 -0.196 0.000 1.033 123 L CA 0.310 54.925 54.840 -0.374 0.000 0.814 123 L CB 0.714 42.234 42.059 -0.898 0.000 1.203 123 L HN 0.533 nan 8.230 nan 0.000 0.423 124 I N 6.370 126.854 120.570 -0.142 0.000 2.354 124 I HA 0.278 4.448 4.170 -0.001 0.000 0.292 124 I C -0.638 175.417 176.117 -0.104 0.000 0.989 124 I CA -0.566 60.667 61.300 -0.112 0.000 1.188 124 I CB 1.377 39.314 38.000 -0.105 0.000 1.342 124 I HN 0.481 nan 8.210 nan 0.000 0.457 125 L N 6.788 127.946 121.223 -0.107 0.000 2.259 125 L HA 0.674 5.013 4.340 -0.001 0.000 0.288 125 L C 0.443 177.262 176.870 -0.086 0.000 1.051 125 L CA -0.356 54.432 54.840 -0.087 0.000 0.824 125 L CB 0.660 42.668 42.059 -0.085 0.000 1.206 125 L HN 0.895 nan 8.230 nan 0.000 0.429 126 G N 2.231 110.995 108.800 -0.060 0.000 2.906 126 G HA2 0.237 4.197 3.960 -0.001 0.000 0.686 126 G HA3 0.237 4.197 3.960 -0.001 0.000 0.686 126 G C -0.879 173.985 174.900 -0.060 0.000 1.170 126 G CA -0.389 44.679 45.100 -0.053 0.000 0.775 126 G HN 0.848 nan 8.290 nan 0.000 0.630 127 A N 0.951 123.741 122.820 -0.050 0.000 2.352 127 A HA 1.150 5.469 4.320 -0.001 0.000 0.299 127 A C 1.860 179.414 177.584 -0.050 0.000 1.160 127 A CA 1.232 53.234 52.037 -0.058 0.000 0.933 127 A CB 0.769 19.737 19.000 -0.053 0.000 1.387 127 A HN 2.929 nan 8.150 nan 0.000 0.487 128 G N -0.520 108.252 108.800 -0.048 0.000 2.793 128 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.334 128 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.334 128 G C 1.958 176.835 174.900 -0.039 0.000 1.186 128 G CA 2.111 47.190 45.100 -0.036 0.000 0.960 128 G HN 2.530 nan 8.290 nan 0.000 0.562 129 G N 0.242 109.021 108.800 -0.035 0.000 3.271 129 G HA2 0.012 3.971 3.960 -0.001 0.000 0.325 129 G HA3 0.012 3.971 3.960 -0.001 0.000 0.325 129 G C 1.768 176.649 174.900 -0.031 0.000 0.911 129 G CA 3.366 48.446 45.100 -0.033 0.000 0.762 129 G HN 2.342 nan 8.290 nan 0.000 1.141 130 A N -1.272 121.529 122.820 -0.031 0.000 2.303 130 A HA 0.411 4.730 4.320 -0.001 0.000 0.217 130 A C 2.364 179.917 177.584 -0.053 0.000 1.205 130 A CA 1.874 53.895 52.037 -0.027 0.000 0.875 130 A CB -0.317 18.680 19.000 -0.004 0.000 0.910 130 A HN 1.405 nan 8.150 nan 0.000 0.501 131 T N -0.066 114.445 114.554 -0.072 0.000 2.904 131 T HA -0.184 4.166 4.350 -0.001 0.000 0.267 131 T C 1.842 176.442 174.700 -0.166 0.000 1.059 131 T CA 1.579 63.609 62.100 -0.116 0.000 1.137 131 T CB -0.431 68.363 68.868 -0.123 0.000 0.879 131 T HN 0.625 nan 8.240 nan 0.000 0.467 132 K N 0.925 121.253 120.400 -0.120 0.000 2.211 132 K HA 0.138 4.458 4.320 -0.001 0.000 0.203 132 K C 2.433 179.001 176.600 -0.053 0.000 1.050 132 K CA 1.278 57.500 56.287 -0.109 0.000 0.945 132 K CB -0.763 31.758 32.500 0.035 0.000 0.732 132 K HN 0.381 nan 8.250 nan 0.000 0.451 133 G N 0.542 109.310 108.800 -0.054 0.000 2.744 133 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.211 133 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.211 133 G C 1.132 175.986 174.900 -0.076 0.000 1.143 133 G CA 0.135 45.208 45.100 -0.044 0.000 0.788 133 G HN 0.207 nan 8.290 nan 0.000 0.534 134 V N -0.015 119.823 119.914 -0.127 0.000 3.635 134 V HA 0.210 4.330 4.120 -0.001 0.000 0.266 134 V C 2.472 178.444 176.094 -0.204 0.000 1.316 134 V CA 0.130 62.343 62.300 -0.144 0.000 1.060 134 V CB 0.273 32.021 31.823 -0.126 0.000 0.820 134 V HN 0.300 nan 8.190 nan 0.000 0.447 135 L N -0.506 120.507 121.223 -0.349 0.000 2.046 135 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 135 L C 2.437 179.142 176.870 -0.275 0.000 1.077 135 L CA 1.494 56.041 54.840 -0.489 0.000 0.747 135 L CB -0.596 40.770 42.059 -1.155 0.000 0.896 135 L HN 0.367 nan 8.230 nan 0.000 0.432 136 L N 0.909 122.073 121.223 -0.097 0.000 1.989 136 L HA -0.100 4.239 4.340 -0.001 0.000 0.211 136 L C -0.492 176.342 176.870 -0.060 0.000 1.071 136 L CA 2.194 57.048 54.840 0.024 0.000 0.749 136 L CB -1.606 40.469 42.059 0.026 0.000 0.890 136 L HN 0.060 nan 8.230 nan 0.000 0.431 137 P HA -0.126 nan 4.420 nan 0.000 0.218 137 P C 1.907 179.155 177.300 -0.087 0.000 1.149 137 P CA 0.902 63.947 63.100 -0.092 0.000 0.817 137 P CB -0.005 31.624 31.700 -0.118 0.000 0.785 138 L N -1.265 119.898 121.223 -0.100 0.000 2.027 138 L HA -0.110 4.229 4.340 -0.001 0.000 0.206 138 L C 2.169 179.003 176.870 -0.060 0.000 1.074 138 L CA 1.657 56.442 54.840 -0.092 0.000 0.745 138 L CB -1.813 40.177 42.059 -0.115 0.000 0.898 138 L HN -0.041 nan 8.230 nan 0.000 0.433 139 L N -0.724 120.473 121.223 -0.044 0.000 2.083 139 L HA -0.206 4.134 4.340 -0.001 0.000 0.209 139 L C 2.512 179.396 176.870 0.023 0.000 1.083 139 L CA 1.612 56.457 54.840 0.009 0.000 0.752 139 L CB -0.789 41.314 42.059 0.074 0.000 0.899 139 L HN 0.407 nan 8.230 nan 0.000 0.433 140 Q N -1.584 118.221 119.800 0.008 0.000 2.369 140 Q HA 0.017 4.356 4.340 -0.001 0.000 0.206 140 Q C 1.570 177.565 176.000 -0.008 0.000 0.963 140 Q CA 0.903 56.714 55.803 0.012 0.000 0.894 140 Q CB -0.072 28.662 28.738 -0.006 0.000 0.965 140 Q HN 0.527 nan 8.270 nan 0.000 0.475 141 A N 0.178 122.982 122.820 -0.026 0.000 2.370 141 A HA 0.033 4.352 4.320 -0.001 0.000 0.238 141 A C 0.064 177.630 177.584 -0.030 0.000 1.289 141 A CA -0.119 51.898 52.037 -0.033 0.000 0.885 141 A CB 0.074 19.045 19.000 -0.048 0.000 0.961 141 A HN 0.353 nan 8.150 nan 0.000 0.499 142 Q N -0.599 119.189 119.800 -0.021 0.000 2.487 142 Q HA -0.155 4.184 4.340 -0.001 0.000 0.279 142 Q C -0.773 175.195 176.000 -0.053 0.000 1.228 142 Q CA 0.559 56.345 55.803 -0.027 0.000 0.873 142 Q CB -1.124 27.597 28.738 -0.028 0.000 1.260 142 Q HN 0.734 nan 8.270 nan 0.000 0.471 143 Q N 0.875 120.643 119.800 -0.053 0.000 2.267 143 Q HA 0.282 4.621 4.340 -0.001 0.000 0.255 143 Q C 0.102 176.060 176.000 -0.070 0.000 0.923 143 Q CA -0.167 55.592 55.803 -0.073 0.000 0.925 143 Q CB 0.707 29.408 28.738 -0.063 0.000 1.195 143 Q HN 0.149 nan 8.270 nan 0.000 0.417 144 N N 3.195 121.823 118.700 -0.121 0.000 2.414 144 N HA 0.341 5.080 4.740 -0.001 0.000 0.256 144 N C -0.306 175.230 175.510 0.043 0.000 1.029 144 N CA -0.059 52.953 53.050 -0.064 0.000 0.948 144 N CB 1.052 39.410 38.487 -0.214 0.000 1.102 144 N HN 0.425 nan 8.380 nan 0.000 0.496 145 I N 1.645 122.248 120.570 0.054 0.000 2.377 145 I HA 0.277 4.446 4.170 -0.001 0.000 0.293 145 I C -0.107 176.055 176.117 0.075 0.000 0.987 145 I CA -0.973 60.354 61.300 0.045 0.000 1.185 145 I CB 1.844 39.831 38.000 -0.021 0.000 1.341 145 I HN -0.018 nan 8.210 nan 0.000 0.455 146 V N 7.013 126.971 119.914 0.074 0.000 2.357 146 V HA 0.283 4.402 4.120 -0.001 0.000 0.284 146 V C -0.397 175.692 176.094 -0.008 0.000 1.018 146 V CA -0.603 61.737 62.300 0.066 0.000 0.841 146 V CB 1.667 33.568 31.823 0.130 0.000 0.991 146 V HN 0.366 nan 8.190 nan 0.000 0.437 147 L N 6.031 127.253 121.223 -0.001 0.000 2.262 147 L HA 0.811 5.151 4.340 -0.001 0.000 0.288 147 L C 0.308 177.178 176.870 -0.000 0.000 1.035 147 L CA -0.180 54.643 54.840 -0.028 0.000 0.820 147 L CB 0.812 42.843 42.059 -0.047 0.000 1.204 147 L HN 0.690 nan 8.230 nan 0.000 0.424 148 A N 5.415 128.225 122.820 -0.016 0.000 2.317 148 A HA 0.700 5.019 4.320 -0.001 0.000 0.327 148 A C -0.551 177.038 177.584 0.008 0.000 1.178 148 A CA -0.602 51.442 52.037 0.012 0.000 0.817 148 A CB 0.638 19.636 19.000 -0.004 0.000 1.189 148 A HN 0.813 nan 8.150 nan 0.000 0.489 149 N N 0.699 119.422 118.700 0.039 0.000 2.396 149 N HA 0.221 4.961 4.740 -0.001 0.000 0.275 149 N C 0.629 176.172 175.510 0.055 0.000 1.218 149 N CA -0.625 52.443 53.050 0.029 0.000 0.812 149 N CB 1.728 40.222 38.487 0.011 0.000 1.592 149 N HN 0.707 nan 8.380 nan 0.000 0.480 150 R N 0.357 120.880 120.500 0.039 0.000 2.081 150 R HA -0.041 4.298 4.340 -0.001 0.000 0.235 150 R C 0.160 176.500 176.300 0.066 0.000 1.131 150 R CA 1.580 57.707 56.100 0.045 0.000 0.960 150 R CB -0.380 29.938 30.300 0.029 0.000 0.856 150 R HN 0.637 nan 8.270 nan 0.000 0.436 151 T N -1.034 113.557 114.554 0.061 0.000 2.744 151 T HA 0.138 4.487 4.350 -0.001 0.000 0.291 151 T C 0.414 175.183 174.700 0.115 0.000 0.957 151 T CA -0.734 61.415 62.100 0.082 0.000 1.002 151 T CB 1.226 70.121 68.868 0.045 0.000 0.919 151 T HN 0.171 nan 8.240 nan 0.000 0.468 152 F N 3.088 123.041 119.950 0.005 0.000 2.186 152 F HA -0.046 4.481 4.527 -0.001 0.000 0.299 152 F C 2.521 178.328 175.800 0.011 0.000 1.090 152 F CA 1.544 59.548 58.000 0.008 0.000 1.307 152 F CB -0.613 38.392 39.000 0.010 0.000 1.019 152 F HN 0.640 nan 8.300 nan 0.000 0.489 153 S N 0.060 115.706 115.700 -0.091 0.000 2.380 153 S HA -0.278 4.191 4.470 -0.001 0.000 0.229 153 S C 2.091 176.568 174.600 -0.206 0.000 1.043 153 S CA 1.913 60.007 58.200 -0.177 0.000 1.038 153 S CB -0.284 62.896 63.200 -0.034 0.000 0.872 153 S HN 0.362 nan 8.310 nan 0.000 0.456 154 K N 0.803 121.128 120.400 -0.125 0.000 2.002 154 K HA -0.043 4.277 4.320 -0.001 0.000 0.209 154 K C 2.435 178.961 176.600 -0.124 0.000 1.048 154 K CA 2.095 58.326 56.287 -0.094 0.000 0.930 154 K CB -1.243 31.227 32.500 -0.049 0.000 0.714 154 K HN 0.623 nan 8.250 nan 0.000 0.438 155 T N 1.073 115.534 114.554 -0.154 0.000 2.746 155 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 155 T C 1.758 176.339 174.700 -0.197 0.000 1.039 155 T CA 1.407 63.423 62.100 -0.141 0.000 1.142 155 T CB -0.255 68.562 68.868 -0.084 0.000 0.866 155 T HN 0.178 nan 8.240 nan 0.000 0.444 156 K N 2.562 122.711 120.400 -0.417 0.000 2.032 156 K HA -0.261 4.058 4.320 -0.001 0.000 0.209 156 K C 2.242 178.739 176.600 -0.172 0.000 1.048 156 K CA 2.229 58.279 56.287 -0.396 0.000 0.927 156 K CB -0.412 31.644 32.500 -0.740 0.000 0.712 156 K HN 0.728 nan 8.250 nan 0.000 0.441 157 E N 0.465 120.578 120.200 -0.145 0.000 2.106 157 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 157 E C 2.252 178.857 176.600 0.009 0.000 0.984 157 E CA 0.732 57.098 56.400 -0.058 0.000 0.806 157 E CB -0.357 29.313 29.700 -0.052 0.000 0.750 157 E HN 0.168 nan 8.360 nan 0.000 0.458 158 L N 1.435 122.670 121.223 0.020 0.000 2.056 158 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 158 L C 2.532 179.528 176.870 0.210 0.000 1.078 158 L CA 1.906 56.825 54.840 0.131 0.000 0.749 158 L CB -0.818 41.270 42.059 0.047 0.000 0.901 158 L HN 0.264 nan 8.230 nan 0.000 0.433 159 A N -1.127 121.745 122.820 0.087 0.000 1.933 159 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 159 A C 2.190 179.852 177.584 0.130 0.000 1.175 159 A CA 1.630 53.731 52.037 0.107 0.000 0.628 159 A CB -0.505 18.522 19.000 0.044 0.000 0.814 159 A HN 0.513 nan 8.150 nan 0.000 0.444 160 E N -0.827 119.418 120.200 0.075 0.000 2.085 160 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 160 E C 2.292 178.925 176.600 0.054 0.000 0.994 160 E CA 1.252 57.683 56.400 0.051 0.000 0.801 160 E CB -0.140 29.570 29.700 0.016 0.000 0.743 160 E HN 0.598 nan 8.360 nan 0.000 0.453 161 R N -0.126 120.410 120.500 0.059 0.000 2.075 161 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 161 R C 1.475 177.714 176.300 -0.103 0.000 1.126 161 R CA 1.271 57.328 56.100 -0.072 0.000 0.963 161 R CB -0.054 30.129 30.300 -0.195 0.000 0.858 161 R HN 0.142 nan 8.270 nan 0.000 0.435 162 F N 0.391 120.404 119.950 0.105 0.000 2.765 162 F HA 0.109 4.635 4.527 -0.001 0.000 0.302 162 F C 2.218 178.139 175.800 0.201 0.000 1.111 162 F CA -0.189 57.927 58.000 0.194 0.000 1.359 162 F CB 0.214 39.266 39.000 0.086 0.000 1.097 162 F HN -0.051 nan 8.300 nan 0.000 0.577 163 Q N 0.743 120.676 119.800 0.222 0.000 2.152 163 Q HA -0.165 4.174 4.340 -0.001 0.000 0.206 163 Q C -0.547 175.473 176.000 0.033 0.000 0.985 163 Q CA 1.526 57.399 55.803 0.116 0.000 0.863 163 Q CB -1.789 26.985 28.738 0.061 0.000 0.904 163 Q HN 0.319 nan 8.270 nan 0.000 0.422 164 P HA -0.080 nan 4.420 nan 0.000 0.234 164 P C 0.290 177.318 177.300 -0.452 0.000 1.167 164 P CA 1.008 63.917 63.100 -0.318 0.000 0.763 164 P CB -0.245 31.139 31.700 -0.527 0.000 0.835 165 Y N -1.457 118.871 120.300 0.047 0.000 2.442 165 Y HA 0.469 5.018 4.550 -0.001 0.000 0.250 165 Y C 1.547 177.475 175.900 0.046 0.000 1.113 165 Y CA 0.285 58.415 58.100 0.051 0.000 1.273 165 Y CB 0.637 39.147 38.460 0.083 0.000 1.138 165 Y HN -0.076 nan 8.280 nan 0.000 0.522 166 G N -0.540 108.354 108.800 0.156 0.000 2.321 166 G HA2 0.055 4.014 3.960 -0.001 0.000 0.296 166 G HA3 0.055 4.014 3.960 -0.001 0.000 0.296 166 G C -1.828 173.120 174.900 0.080 0.000 1.287 166 G CA -1.232 43.928 45.100 0.099 0.000 0.846 166 G HN -0.107 nan 8.290 nan 0.000 0.508 167 N N 0.610 119.345 118.700 0.059 0.000 2.415 167 N HA 0.414 5.153 4.740 -0.001 0.000 0.250 167 N C -0.661 174.891 175.510 0.070 0.000 1.127 167 N CA 0.113 53.200 53.050 0.062 0.000 0.945 167 N CB 1.555 40.077 38.487 0.059 0.000 1.196 167 N HN 0.631 nan 8.380 nan 0.000 0.499 168 I N 1.181 121.798 120.570 0.078 0.000 2.619 168 I HA 0.260 4.430 4.170 -0.001 0.000 0.292 168 I C -1.315 174.846 176.117 0.074 0.000 1.100 168 I CA -0.722 60.620 61.300 0.070 0.000 1.043 168 I CB 1.597 39.638 38.000 0.069 0.000 1.239 168 I HN 0.433 nan 8.210 nan 0.000 0.420 169 Q N 6.214 126.056 119.800 0.071 0.000 2.421 169 Q HA 0.820 5.159 4.340 -0.001 0.000 0.280 169 Q C -1.649 174.397 176.000 0.076 0.000 1.085 169 Q CA -1.138 54.713 55.803 0.080 0.000 0.807 169 Q CB 2.283 31.076 28.738 0.092 0.000 1.405 169 Q HN 0.675 nan 8.270 nan 0.000 0.419 170 A N 1.450 124.327 122.820 0.095 0.000 2.292 170 A HA 0.741 5.060 4.320 -0.001 0.000 0.319 170 A C -0.185 177.540 177.584 0.236 0.000 1.206 170 A CA -0.476 51.625 52.037 0.106 0.000 0.835 170 A CB 1.043 20.046 19.000 0.004 0.000 1.164 170 A HN 0.898 nan 8.150 nan 0.000 0.505 171 V N 0.385 120.427 119.914 0.214 0.000 3.078 171 V HA 0.882 5.001 4.120 -0.001 0.000 0.311 171 V C -0.012 176.220 176.094 0.231 0.000 1.138 171 V CA -0.218 62.215 62.300 0.222 0.000 1.007 171 V CB 1.463 33.358 31.823 0.120 0.000 1.045 171 V HN 1.400 nan 8.190 nan 0.000 0.432 172 S N 3.010 118.807 115.700 0.161 0.000 2.545 172 S HA 0.335 4.804 4.470 -0.001 0.000 0.275 172 S C 0.896 175.538 174.600 0.070 0.000 1.299 172 S CA 0.158 58.434 58.200 0.127 0.000 1.048 172 S CB 1.067 64.283 63.200 0.027 0.000 0.938 172 S HN 1.136 nan 8.310 nan 0.000 0.496 173 M N 2.634 122.273 119.600 0.064 0.000 2.255 173 M HA -0.169 4.310 4.480 -0.001 0.000 0.259 173 M C 0.974 177.295 176.300 0.034 0.000 1.071 173 M CA 2.309 57.634 55.300 0.042 0.000 1.074 173 M CB -0.684 31.938 32.600 0.036 0.000 1.384 173 M HN 0.920 nan 8.290 nan 0.000 0.415 174 D N -2.590 117.826 120.400 0.028 0.000 2.339 174 D HA 0.052 4.691 4.640 -0.001 0.000 0.217 174 D C 1.017 177.325 176.300 0.014 0.000 1.050 174 D CA 0.295 54.306 54.000 0.019 0.000 0.856 174 D CB -0.043 40.763 40.800 0.010 0.000 0.922 174 D HN 0.217 nan 8.370 nan 0.000 0.518 175 S N -0.092 115.618 115.700 0.017 0.000 2.809 175 S HA 0.290 4.759 4.470 -0.001 0.000 0.248 175 S C -0.041 174.580 174.600 0.036 0.000 1.071 175 S CA -0.662 57.545 58.200 0.011 0.000 1.059 175 S CB -0.480 62.708 63.200 -0.022 0.000 0.923 175 S HN 0.170 nan 8.310 nan 0.000 0.516 176 I N 3.569 124.169 120.570 0.051 0.000 2.533 176 I HA 0.190 4.360 4.170 -0.001 0.000 0.284 176 I C -2.107 174.076 176.117 0.111 0.000 1.109 176 I CA -1.907 59.440 61.300 0.079 0.000 1.412 176 I CB 0.621 38.661 38.000 0.067 0.000 1.396 176 I HN 0.165 nan 8.210 nan 0.000 0.543 177 P HA 0.028 nan 4.420 nan 0.000 0.263 177 P C -0.319 177.054 177.300 0.123 0.000 1.195 177 P CA -0.049 63.118 63.100 0.111 0.000 0.762 177 P CB 0.305 32.070 31.700 0.109 0.000 0.799 178 L N 3.880 125.132 121.223 0.047 0.000 2.376 178 L HA 0.074 4.413 4.340 -0.001 0.000 0.250 178 L C 1.144 177.970 176.870 -0.074 0.000 1.335 178 L CA 0.203 55.055 54.840 0.020 0.000 1.214 178 L CB -1.187 40.878 42.059 0.011 0.000 1.395 178 L HN 0.496 nan 8.230 nan 0.000 0.424 179 Q N -0.468 119.215 119.800 -0.195 0.000 2.496 179 Q HA 0.443 4.782 4.340 -0.001 0.000 0.286 179 Q C -0.453 175.189 176.000 -0.596 0.000 1.103 179 Q CA -0.906 54.664 55.803 -0.389 0.000 0.813 179 Q CB 1.627 30.071 28.738 -0.490 0.000 1.444 179 Q HN 0.003 nan 8.270 nan 0.000 0.443 180 T N 1.158 115.428 114.554 -0.474 0.000 2.901 180 T HA 0.252 4.601 4.350 -0.001 0.000 0.301 180 T C -1.431 172.928 174.700 -0.569 0.000 1.012 180 T CA 0.244 62.121 62.100 -0.372 0.000 1.135 180 T CB -0.082 68.669 68.868 -0.195 0.000 0.936 180 T HN 0.371 nan 8.240 nan 0.000 0.539 181 Y N 2.389 122.668 120.300 -0.035 0.000 2.350 181 Y HA 0.288 4.837 4.550 -0.001 0.000 0.338 181 Y C 1.330 177.167 175.900 -0.105 0.000 0.961 181 Y CA -0.940 57.137 58.100 -0.037 0.000 1.100 181 Y CB 1.547 39.982 38.460 -0.041 0.000 1.179 181 Y HN 0.666 nan 8.280 nan 0.000 0.454 182 D N 2.004 122.431 120.400 0.045 0.000 2.183 182 D HA -0.062 4.578 4.640 -0.001 0.000 0.203 182 D C -0.196 175.960 176.300 -0.240 0.000 0.969 182 D CA 1.420 55.364 54.000 -0.093 0.000 0.842 182 D CB 0.611 41.373 40.800 -0.063 0.000 0.957 182 D HN 0.226 nan 8.370 nan 0.000 0.484 183 L N 0.436 121.556 121.223 -0.171 0.000 2.464 183 L HA 0.309 4.648 4.340 -0.001 0.000 0.266 183 L C -1.475 175.284 176.870 -0.185 0.000 0.965 183 L CA -0.700 53.973 54.840 -0.278 0.000 0.833 183 L CB 2.532 44.476 42.059 -0.191 0.000 1.296 183 L HN -0.367 nan 8.230 nan 0.000 0.405 184 V N 6.215 125.994 119.914 -0.225 0.000 2.378 184 V HA 0.517 4.637 4.120 -0.001 0.000 0.288 184 V C -0.059 176.087 176.094 0.085 0.000 1.016 184 V CA -0.343 61.933 62.300 -0.040 0.000 0.840 184 V CB 1.453 33.374 31.823 0.162 0.000 0.994 184 V HN 0.591 nan 8.190 nan 0.000 0.431 185 I N 4.788 125.367 120.570 0.014 0.000 2.354 185 I HA 0.384 4.553 4.170 -0.001 0.000 0.292 185 I C 0.261 176.301 176.117 -0.129 0.000 0.989 185 I CA -0.252 61.069 61.300 0.033 0.000 1.188 185 I CB 1.375 39.380 38.000 0.009 0.000 1.342 185 I HN 0.592 nan 8.210 nan 0.000 0.457 186 N N 5.014 123.524 118.700 -0.317 0.000 2.426 186 N HA 0.346 5.086 4.740 -0.001 0.000 0.257 186 N C 0.225 175.579 175.510 -0.260 0.000 1.002 186 N CA -0.018 52.691 53.050 -0.570 0.000 0.942 186 N CB 1.831 39.422 38.487 -1.492 0.000 1.112 186 N HN 0.813 nan 8.380 nan 0.000 0.499 187 A N 2.810 125.524 122.820 -0.177 0.000 1.973 187 A HA 0.065 4.384 4.320 -0.001 0.000 0.210 187 A C 0.889 178.422 177.584 -0.085 0.000 1.200 187 A CA 0.459 52.439 52.037 -0.096 0.000 0.707 187 A CB -0.712 18.240 19.000 -0.079 0.000 0.862 187 A HN 0.731 nan 8.150 nan 0.000 0.461 188 T N 0.394 114.889 114.554 -0.099 0.000 2.939 188 T HA 0.330 4.679 4.350 -0.001 0.000 0.319 188 T C 0.381 175.053 174.700 -0.047 0.000 1.082 188 T CA 0.192 62.254 62.100 -0.063 0.000 1.133 188 T CB 0.467 69.305 68.868 -0.050 0.000 1.019 188 T HN 0.177 nan 8.240 nan 0.000 0.548 189 S N 1.237 116.919 115.700 -0.029 0.000 2.713 189 S HA 0.750 5.219 4.470 -0.001 0.000 0.283 189 S C 0.711 175.304 174.600 -0.012 0.000 1.161 189 S CA -0.190 57.996 58.200 -0.022 0.000 0.999 189 S CB 0.882 64.068 63.200 -0.023 0.000 1.039 189 S HN 1.640 nan 8.310 nan 0.000 0.548 198 S N -1.674 114.059 115.700 0.056 0.000 3.586 198 S HA -0.124 4.345 4.470 -0.001 0.000 0.309 198 S C -0.113 174.513 174.600 0.044 0.000 1.195 198 S CA 1.243 59.467 58.200 0.040 0.000 0.895 198 S CB -1.991 61.226 63.200 0.029 0.000 0.983 198 S HN 2.333 nan 8.310 nan 0.000 0.563 199 V N 0.669 120.617 119.914 0.057 0.000 2.914 199 V HA 0.694 4.813 4.120 -0.001 0.000 0.314 199 V C -0.141 175.979 176.094 0.043 0.000 1.084 199 V CA -0.324 62.009 62.300 0.055 0.000 0.963 199 V CB 2.068 33.938 31.823 0.079 0.000 1.025 199 V HN 0.541 nan 8.190 nan 0.000 0.432 200 D N 3.215 123.637 120.400 0.037 0.000 2.264 200 D HA 0.553 5.192 4.640 -0.001 0.000 0.249 200 D C 0.983 177.299 176.300 0.027 0.000 1.070 200 D CA 0.478 54.494 54.000 0.026 0.000 0.912 200 D CB 2.063 42.877 40.800 0.022 0.000 1.193 200 D HN 0.707 nan 8.370 nan 0.000 0.427 201 A N 2.760 125.585 122.820 0.009 0.000 1.933 201 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 201 A C 1.921 179.512 177.584 0.012 0.000 1.175 201 A CA 1.566 53.599 52.037 -0.006 0.000 0.628 201 A CB -0.661 18.322 19.000 -0.029 0.000 0.814 201 A HN 0.761 nan 8.150 nan 0.000 0.444 202 E N -0.042 120.171 120.200 0.022 0.000 2.085 202 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 202 E C 1.795 178.435 176.600 0.068 0.000 0.994 202 E CA 1.188 57.609 56.400 0.035 0.000 0.801 202 E CB -0.191 29.527 29.700 0.031 0.000 0.743 202 E HN 0.495 nan 8.360 nan 0.000 0.453 203 I N 0.595 121.211 120.570 0.076 0.000 2.145 203 I HA -0.317 3.853 4.170 -0.001 0.000 0.244 203 I C 2.259 178.471 176.117 0.160 0.000 1.075 203 I CA 1.449 62.820 61.300 0.118 0.000 1.332 203 I CB -1.017 37.041 38.000 0.097 0.000 1.033 203 I HN 0.284 nan 8.210 nan 0.000 0.410 204 L N 0.097 121.398 121.223 0.131 0.000 2.191 204 L HA -0.191 4.148 4.340 -0.001 0.000 0.212 204 L C 2.099 179.107 176.870 0.230 0.000 1.103 204 L CA 1.109 56.062 54.840 0.188 0.000 0.769 204 L CB -0.524 41.538 42.059 0.006 0.000 0.908 204 L HN 0.220 nan 8.230 nan 0.000 0.438 205 K N 0.202 120.680 120.400 0.131 0.000 2.525 205 K HA 0.017 4.336 4.320 -0.001 0.000 0.192 205 K C 1.508 178.200 176.600 0.154 0.000 1.029 205 K CA 0.387 56.750 56.287 0.126 0.000 1.029 205 K CB 0.103 32.636 32.500 0.056 0.000 0.814 205 K HN 0.370 nan 8.250 nan 0.000 0.503 206 L N -0.380 120.963 121.223 0.200 0.000 2.567 206 L HA 0.119 4.459 4.340 -0.001 0.000 0.225 206 L C 1.147 178.137 176.870 0.200 0.000 1.119 206 L CA -0.399 54.549 54.840 0.179 0.000 0.871 206 L CB 0.275 42.469 42.059 0.225 0.000 1.036 206 L HN 0.029 nan 8.230 nan 0.000 0.459 207 G N -1.132 107.820 108.800 0.254 0.000 2.389 207 G HA2 0.348 4.307 3.960 -0.001 0.000 0.317 207 G HA3 0.348 4.307 3.960 -0.001 0.000 0.317 207 G C 0.363 175.182 174.900 -0.135 0.000 1.137 207 G CA -0.256 44.858 45.100 0.023 0.000 0.870 207 G HN -0.025 nan 8.290 nan 0.000 0.496 208 S N -0.268 115.227 115.700 -0.342 0.000 2.517 208 S HA 0.511 4.981 4.470 -0.001 0.000 0.214 208 S C 0.748 175.026 174.600 -0.536 0.000 0.991 208 S CA 0.569 58.596 58.200 -0.288 0.000 0.906 208 S CB 0.366 63.443 63.200 -0.206 0.000 0.789 208 S HN 1.140 nan 8.310 nan 0.000 0.513 209 A N 0.977 123.147 122.820 -1.083 0.000 2.589 209 A HA 0.748 5.067 4.320 -0.001 0.000 0.296 209 A C -1.968 174.771 177.584 -1.409 0.000 1.062 209 A CA -0.647 50.645 52.037 -1.241 0.000 0.686 209 A CB 0.875 18.891 19.000 -1.639 0.000 1.282 209 A HN 0.178 nan 8.150 nan 0.000 0.404 210 F N 0.758 120.567 119.950 -0.234 0.000 2.579 210 F HA 0.542 5.068 4.527 -0.001 0.000 0.325 210 F C -0.854 175.219 175.800 0.454 0.000 1.162 210 F CA -0.383 57.719 58.000 0.169 0.000 0.946 210 F CB 1.902 40.999 39.000 0.161 0.000 1.211 210 F HN 0.592 nan 8.300 nan 0.000 0.447 211 Y N 2.851 123.439 120.300 0.481 0.000 2.331 211 Y HA 0.448 4.997 4.550 -0.001 0.000 0.334 211 Y C -0.975 175.091 175.900 0.277 0.000 0.960 211 Y CA -1.013 57.362 58.100 0.458 0.000 1.130 211 Y CB 1.075 39.780 38.460 0.409 0.000 1.164 211 Y HN 0.562 nan 8.280 nan 0.000 0.458 212 D N 5.442 125.887 120.400 0.075 0.000 2.232 212 D HA 0.201 4.841 4.640 -0.001 0.000 0.242 212 D C 0.449 176.767 176.300 0.029 0.000 1.093 212 D CA -0.218 53.806 54.000 0.039 0.000 0.845 212 D CB 1.354 42.253 40.800 0.166 0.000 1.124 212 D HN 0.780 nan 8.370 nan 0.000 0.467 213 M N 1.624 121.304 119.600 0.133 0.000 2.686 213 M HA -0.033 4.447 4.480 -0.001 0.000 0.246 213 M C 0.427 176.826 176.300 0.166 0.000 1.096 213 M CA 0.544 55.971 55.300 0.213 0.000 1.076 213 M CB 0.145 32.841 32.600 0.159 0.000 1.504 213 M HN 0.226 nan 8.290 nan 0.000 0.524 214 Q N 0.269 120.134 119.800 0.108 0.000 2.204 214 Q HA 0.474 4.813 4.340 -0.001 0.000 0.254 214 Q C -0.989 175.124 176.000 0.188 0.000 0.981 214 Q CA -0.354 55.507 55.803 0.098 0.000 0.897 214 Q CB 1.672 30.420 28.738 0.017 0.000 1.273 214 Q HN 0.312 nan 8.270 nan 0.000 0.464 215 Y N -2.464 117.882 120.300 0.077 0.000 2.571 215 Y HA 0.842 5.391 4.550 -0.001 0.000 0.341 215 Y C -1.612 174.316 175.900 0.046 0.000 1.076 215 Y CA -1.336 56.809 58.100 0.075 0.000 1.029 215 Y CB 1.224 39.773 38.460 0.149 0.000 1.308 215 Y HN 0.609 nan 8.280 nan 0.000 0.461 216 A N 2.517 125.382 122.820 0.074 0.000 2.380 216 A HA 0.690 5.009 4.320 -0.001 0.000 0.315 216 A C -1.157 176.463 177.584 0.061 0.000 1.101 216 A CA -1.174 50.848 52.037 -0.024 0.000 0.771 216 A CB 1.363 20.352 19.000 -0.019 0.000 1.287 216 A HN 0.834 nan 8.150 nan 0.000 0.436 217 K N 1.078 121.488 120.400 0.016 0.000 2.363 217 K HA 0.479 4.799 4.320 -0.001 0.000 0.289 217 K C 1.057 177.642 176.600 -0.026 0.000 1.063 217 K CA 1.215 57.504 56.287 0.002 0.000 0.967 217 K CB -0.154 32.345 32.500 -0.002 0.000 0.987 217 K HN 2.018 nan 8.250 nan 0.000 0.473 218 G N 2.963 111.734 108.800 -0.049 0.000 5.229 218 G HA2 -0.426 3.533 3.960 -0.001 0.000 0.250 218 G HA3 -0.426 3.533 3.960 -0.001 0.000 0.250 218 G C 0.488 175.370 174.900 -0.029 0.000 1.380 218 G CA 0.597 45.668 45.100 -0.048 0.000 0.933 218 G HN 1.143 nan 8.290 nan 0.000 0.731 219 T N 0.491 115.033 114.554 -0.020 0.000 2.640 219 T HA 0.447 4.796 4.350 -0.001 0.000 0.316 219 T C 0.119 174.819 174.700 0.000 0.000 1.036 219 T CA 0.708 62.801 62.100 -0.012 0.000 1.009 219 T CB 0.689 69.549 68.868 -0.013 0.000 1.017 219 T HN 0.450 nan 8.240 nan 0.000 0.530 220 D N 0.844 121.246 120.400 0.003 0.000 2.348 220 D HA 0.388 5.028 4.640 -0.001 0.000 0.249 220 D C 0.565 176.879 176.300 0.023 0.000 1.110 220 D CA -0.238 53.772 54.000 0.016 0.000 0.967 220 D CB 1.208 42.011 40.800 0.005 0.000 1.139 220 D HN 0.841 nan 8.370 nan 0.000 0.466 221 T N -2.118 112.465 114.554 0.049 0.000 2.849 221 T HA 0.270 4.619 4.350 -0.001 0.000 0.284 221 T C -1.869 172.866 174.700 0.059 0.000 1.004 221 T CA -1.343 60.794 62.100 0.060 0.000 1.021 221 T CB 1.179 70.112 68.868 0.108 0.000 1.013 221 T HN 0.005 nan 8.240 nan 0.000 0.527 222 P HA -0.022 nan 4.420 nan 0.000 0.216 222 P C 1.220 178.567 177.300 0.077 0.000 1.150 222 P CA 0.703 63.835 63.100 0.052 0.000 0.837 222 P CB -0.117 31.616 31.700 0.056 0.000 0.786 223 F N 0.030 119.976 119.950 -0.007 0.000 2.102 223 F HA -0.142 4.385 4.527 -0.001 0.000 0.298 223 F C 2.064 177.855 175.800 -0.016 0.000 1.105 223 F CA 1.429 59.427 58.000 -0.004 0.000 1.239 223 F CB -0.537 38.476 39.000 0.021 0.000 0.991 223 F HN -0.266 nan 8.300 nan 0.000 0.474 224 I N 0.358 120.918 120.570 -0.016 0.000 2.286 224 I HA -0.295 3.875 4.170 -0.001 0.000 0.248 224 I C 2.670 178.691 176.117 -0.159 0.000 1.115 224 I CA 1.106 62.338 61.300 -0.114 0.000 1.392 224 I CB -0.960 37.069 38.000 0.048 0.000 1.065 224 I HN 0.297 nan 8.210 nan 0.000 0.418 225 A N 0.911 123.673 122.820 -0.097 0.000 1.902 225 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 225 A C 2.252 179.749 177.584 -0.146 0.000 1.181 225 A CA 1.530 53.512 52.037 -0.092 0.000 0.623 225 A CB -0.774 18.196 19.000 -0.049 0.000 0.818 225 A HN 0.391 nan 8.150 nan 0.000 0.443 226 L N -0.048 121.061 121.223 -0.190 0.000 2.017 226 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 226 L C 2.463 179.145 176.870 -0.314 0.000 1.073 226 L CA 2.301 57.009 54.840 -0.221 0.000 0.745 226 L CB -1.044 40.890 42.059 -0.209 0.000 0.894 226 L HN 0.461 nan 8.230 nan 0.000 0.432 227 C N -0.141 118.865 119.300 -0.490 0.000 2.413 227 C HA -0.192 4.268 4.460 -0.001 0.000 0.277 227 C C 2.694 177.472 174.990 -0.354 0.000 1.228 227 C CA 1.306 59.979 59.018 -0.575 0.000 1.731 227 C CB -1.032 26.244 27.740 -0.773 0.000 2.042 227 C HN 0.530 nan 8.230 nan 0.000 0.468 228 K N 1.307 121.561 120.400 -0.243 0.000 2.097 228 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 228 K C 2.231 178.760 176.600 -0.119 0.000 1.049 228 K CA 1.760 57.961 56.287 -0.144 0.000 0.933 228 K CB -0.232 32.213 32.500 -0.092 0.000 0.717 228 K HN 0.644 nan 8.250 nan 0.000 0.442 229 S N 0.467 116.092 115.700 -0.126 0.000 2.453 229 S HA -0.032 4.437 4.470 -0.001 0.000 0.231 229 S C 1.642 176.183 174.600 -0.098 0.000 1.005 229 S CA 0.615 58.758 58.200 -0.095 0.000 0.949 229 S CB -0.165 62.985 63.200 -0.083 0.000 0.774 229 S HN 0.216 nan 8.310 nan 0.000 0.510 230 L N 0.914 122.054 121.223 -0.138 0.000 2.591 230 L HA 0.326 4.665 4.340 -0.001 0.000 0.228 230 L C 1.892 178.698 176.870 -0.107 0.000 1.133 230 L CA 0.390 55.154 54.840 -0.127 0.000 0.880 230 L CB -0.492 41.464 42.059 -0.172 0.000 1.033 230 L HN 0.603 nan 8.230 nan 0.000 0.450 231 G N 0.374 109.114 108.800 -0.100 0.000 2.179 231 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.260 231 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.260 231 G C 0.254 175.113 174.900 -0.068 0.000 0.977 231 G CA -0.255 44.806 45.100 -0.065 0.000 0.641 231 G HN 0.242 nan 8.290 nan 0.000 0.533 232 L N 2.172 123.307 121.223 -0.146 0.000 2.312 232 L HA 0.385 4.724 4.340 -0.001 0.000 0.287 232 L C 1.894 178.705 176.870 -0.098 0.000 1.091 232 L CA 0.251 54.993 54.840 -0.163 0.000 0.846 232 L CB 0.685 42.410 42.059 -0.557 0.000 1.219 232 L HN 0.364 nan 8.230 nan 0.000 0.439 233 T N -1.748 112.825 114.554 0.032 0.000 3.039 233 T HA -0.041 4.308 4.350 -0.001 0.000 0.250 233 T C 1.112 175.912 174.700 0.166 0.000 1.052 233 T CA -0.112 62.029 62.100 0.067 0.000 1.125 233 T CB -0.141 68.764 68.868 0.062 0.000 0.908 233 T HN 0.341 nan 8.240 nan 0.000 0.473 234 N N 2.872 121.718 118.700 0.244 0.000 2.598 234 N HA 0.203 4.942 4.740 -0.001 0.000 0.300 234 N C -0.422 175.396 175.510 0.513 0.000 1.224 234 N CA -0.073 53.189 53.050 0.353 0.000 1.125 234 N CB -0.438 38.212 38.487 0.271 0.000 1.468 234 N HN 0.580 nan 8.380 nan 0.000 0.504 235 V N -1.140 119.063 119.914 0.482 0.000 3.074 235 V HA 0.888 5.008 4.120 -0.001 0.000 0.314 235 V C -0.122 176.242 176.094 0.450 0.000 1.117 235 V CA -0.980 61.630 62.300 0.517 0.000 1.014 235 V CB 1.753 33.733 31.823 0.263 0.000 1.057 235 V HN 0.247 nan 8.190 nan 0.000 0.438 236 S N 0.669 116.599 115.700 0.383 0.000 2.537 236 S HA 0.570 5.039 4.470 -0.001 0.000 0.271 236 S C -1.411 173.139 174.600 -0.082 0.000 1.148 236 S CA -0.165 58.096 58.200 0.102 0.000 0.868 236 S CB 1.838 65.015 63.200 -0.039 0.000 1.115 236 S HN 1.415 nan 8.310 nan 0.000 0.461 237 D N 1.433 121.779 120.400 -0.089 0.000 2.506 237 D HA 0.505 5.144 4.640 -0.001 0.000 0.272 237 D C 1.067 177.206 176.300 -0.268 0.000 1.214 237 D CA -0.184 53.761 54.000 -0.091 0.000 1.067 237 D CB 0.091 40.956 40.800 0.108 0.000 1.117 237 D HN 0.630 nan 8.370 nan 0.000 0.578 238 G N -1.632 107.155 108.800 -0.022 0.000 3.434 238 G HA2 0.006 3.965 3.960 -0.001 0.000 0.258 238 G HA3 0.006 3.965 3.960 -0.001 0.000 0.258 238 G C 0.519 175.541 174.900 0.203 0.000 1.128 238 G CA -0.429 44.731 45.100 0.099 0.000 0.792 238 G HN 0.359 nan 8.290 nan 0.000 0.539 239 F N 2.330 122.275 119.950 -0.008 0.000 2.126 239 F HA -0.014 4.512 4.527 -0.001 0.000 0.299 239 F C 2.320 178.133 175.800 0.021 0.000 1.096 239 F CA 1.622 59.494 58.000 -0.213 0.000 1.255 239 F CB -0.335 38.541 39.000 -0.207 0.000 0.997 239 F HN 0.132 nan 8.300 nan 0.000 0.479 240 G N 0.267 109.088 108.800 0.035 0.000 2.422 240 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.218 240 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.218 240 G C 1.761 176.645 174.900 -0.025 0.000 1.146 240 G CA 0.832 45.809 45.100 -0.206 0.000 0.769 240 G HN 0.480 nan 8.290 nan 0.000 0.547 241 M N -0.283 119.363 119.600 0.078 0.000 2.117 241 M HA 0.016 4.496 4.480 -0.001 0.000 0.262 241 M C 2.393 178.689 176.300 -0.007 0.000 1.065 241 M CA 1.349 56.691 55.300 0.069 0.000 1.114 241 M CB -0.149 32.564 32.600 0.188 0.000 1.361 241 M HN 0.227 nan 8.290 nan 0.000 0.408 242 L N 0.360 121.550 121.223 -0.054 0.000 2.012 242 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 242 L C 2.105 178.887 176.870 -0.147 0.000 1.073 242 L CA 1.638 56.422 54.840 -0.093 0.000 0.748 242 L CB -0.589 41.377 42.059 -0.155 0.000 0.891 242 L HN 0.205 nan 8.230 nan 0.000 0.431 243 V N -0.277 119.487 119.914 -0.250 0.000 2.548 243 V HA -0.198 3.922 4.120 -0.001 0.000 0.249 243 V C 2.721 178.827 176.094 0.019 0.000 1.055 243 V CA 1.354 63.570 62.300 -0.140 0.000 1.065 243 V CB -1.319 30.393 31.823 -0.185 0.000 0.681 243 V HN 0.581 nan 8.190 nan 0.000 0.462 244 A N -0.434 122.397 122.820 0.018 0.000 1.898 244 A HA -0.266 4.053 4.320 -0.001 0.000 0.216 244 A C 2.208 179.714 177.584 -0.130 0.000 1.181 244 A CA 1.811 53.674 52.037 -0.290 0.000 0.620 244 A CB -0.457 18.206 19.000 -0.562 0.000 0.819 244 A HN 0.598 nan 8.150 nan 0.000 0.442 245 Q N -0.548 119.236 119.800 -0.026 0.000 2.061 245 Q HA -0.157 4.182 4.340 -0.001 0.000 0.204 245 Q C 2.436 178.445 176.000 0.014 0.000 0.984 245 Q CA 1.532 57.355 55.803 0.033 0.000 0.846 245 Q CB -0.431 28.321 28.738 0.024 0.000 0.902 245 Q HN 0.687 nan 8.270 nan 0.000 0.421 246 A N 1.128 123.940 122.820 -0.013 0.000 1.902 246 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 246 A C 2.315 179.893 177.584 -0.010 0.000 1.181 246 A CA 1.650 53.683 52.037 -0.006 0.000 0.623 246 A CB -0.830 18.149 19.000 -0.033 0.000 0.818 246 A HN 0.411 nan 8.150 nan 0.000 0.443 247 A N -1.193 121.581 122.820 -0.077 0.000 1.933 247 A HA -0.190 4.129 4.320 -0.001 0.000 0.218 247 A C 2.053 179.587 177.584 -0.083 0.000 1.175 247 A CA 1.595 53.563 52.037 -0.116 0.000 0.628 247 A CB -0.901 17.965 19.000 -0.224 0.000 0.814 247 A HN 0.662 nan 8.150 nan 0.000 0.444 248 H N -0.173 118.868 119.070 -0.048 0.000 2.357 248 H HA -0.043 4.513 4.556 -0.001 0.000 0.301 248 H C 2.512 177.786 175.328 -0.090 0.000 1.082 248 H CA 1.612 57.636 56.048 -0.040 0.000 1.342 248 H CB -0.285 29.424 29.762 -0.088 0.000 1.389 248 H HN 0.476 nan 8.280 nan 0.000 0.511 249 S N 0.588 116.224 115.700 -0.106 0.000 2.383 249 S HA -0.128 4.342 4.470 -0.001 0.000 0.227 249 S C 1.965 176.136 174.600 -0.716 0.000 1.026 249 S CA 0.775 58.637 58.200 -0.563 0.000 0.981 249 S CB -0.408 62.372 63.200 -0.700 0.000 0.818 249 S HN 0.306 nan 8.310 nan 0.000 0.472 250 F N 2.248 121.998 119.950 -0.333 0.000 2.102 250 F HA -0.175 4.351 4.527 -0.001 0.000 0.298 250 F C 2.396 178.214 175.800 0.030 0.000 1.105 250 F CA 1.972 59.956 58.000 -0.027 0.000 1.239 250 F CB -0.485 38.535 39.000 0.034 0.000 0.991 250 F HN 0.350 nan 8.300 nan 0.000 0.474 251 H N -0.129 119.023 119.070 0.136 0.000 2.321 251 H HA -0.188 4.367 4.556 -0.001 0.000 0.300 251 H C 2.273 177.598 175.328 -0.004 0.000 1.087 251 H CA 1.814 57.914 56.048 0.086 0.000 1.319 251 H CB -0.388 29.421 29.762 0.079 0.000 1.379 251 H HN 0.413 nan 8.280 nan 0.000 0.501 252 L N 0.596 121.722 121.223 -0.163 0.000 2.042 252 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 252 L C 2.223 179.047 176.870 -0.076 0.000 1.076 252 L CA 1.621 56.346 54.840 -0.192 0.000 0.749 252 L CB -0.889 41.074 42.059 -0.160 0.000 0.893 252 L HN 0.332 nan 8.230 nan 0.000 0.432 253 W N -0.135 121.134 121.300 -0.051 0.000 2.409 253 W HA -0.034 4.626 4.660 0.000 0.000 0.299 253 W C 2.492 178.926 176.519 -0.142 0.000 1.203 253 W CA 0.584 57.902 57.345 -0.046 0.000 1.298 253 W CB -0.698 28.691 29.460 -0.118 0.000 1.127 253 W HN 0.170 nan 8.180 nan 0.000 0.528 254 R N -0.922 119.530 120.500 -0.080 0.000 2.282 254 R HA 0.189 4.528 4.340 -0.001 0.000 0.195 254 R C 1.633 177.889 176.300 -0.072 0.000 0.909 254 R CA 0.834 56.843 56.100 -0.153 0.000 1.039 254 R CB -0.650 29.369 30.300 -0.468 0.000 1.015 254 R HN 0.194 nan 8.270 nan 0.000 0.513 255 G N 1.213 109.940 108.800 -0.121 0.000 2.148 255 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.254 255 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.254 255 G C 0.064 175.018 174.900 0.089 0.000 0.981 255 G CA 0.458 45.492 45.100 -0.109 0.000 0.670 255 G HN 0.293 nan 8.290 nan 0.000 0.528 256 V N -3.327 116.720 119.914 0.222 0.000 2.577 256 V HA 0.862 4.982 4.120 -0.001 0.000 0.303 256 V C -0.060 176.306 176.094 0.454 0.000 1.042 256 V CA -1.322 61.176 62.300 0.329 0.000 0.872 256 V CB 1.880 33.866 31.823 0.271 0.000 0.998 256 V HN 0.420 nan 8.190 nan 0.000 0.423 257 M N 7.620 127.391 119.600 0.285 0.000 2.120 257 M HA 0.658 5.137 4.480 -0.001 0.000 0.354 257 M C -2.516 173.817 176.300 0.056 0.000 1.287 257 M CA -1.931 53.413 55.300 0.074 0.000 1.103 257 M CB 0.610 33.092 32.600 -0.197 0.000 1.623 257 M HN 0.606 nan 8.290 nan 0.000 0.471 258 P HA 0.203 nan 4.420 nan 0.000 0.281 258 P C -1.057 176.197 177.300 -0.077 0.000 1.249 258 P CA -0.406 62.633 63.100 -0.101 0.000 0.810 258 P CB 0.498 31.992 31.700 -0.344 0.000 1.008 259 D N 1.065 121.426 120.400 -0.066 0.000 2.401 259 D HA -0.025 4.614 4.640 -0.001 0.000 0.254 259 D C 0.725 177.012 176.300 -0.022 0.000 1.192 259 D CA 0.074 54.054 54.000 -0.033 0.000 0.885 259 D CB 0.277 41.054 40.800 -0.037 0.000 1.147 259 D HN 0.337 nan 8.370 nan 0.000 0.478 260 F N 4.625 124.490 119.950 -0.141 0.000 2.113 260 F HA -0.228 4.298 4.527 -0.001 0.000 0.297 260 F C 1.996 177.741 175.800 -0.091 0.000 1.103 260 F CA 1.652 59.558 58.000 -0.158 0.000 1.248 260 F CB -0.106 38.776 39.000 -0.198 0.000 0.999 260 F HN 0.305 nan 8.300 nan 0.000 0.475 261 V N -1.031 118.621 119.914 -0.435 0.000 2.231 261 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 261 V C 2.390 178.368 176.094 -0.192 0.000 1.054 261 V CA 2.309 64.366 62.300 -0.404 0.000 1.015 261 V CB -1.868 29.836 31.823 -0.199 0.000 0.638 261 V HN 0.508 nan 8.190 nan 0.000 0.444 262 S N -0.039 115.582 115.700 -0.132 0.000 2.372 262 S HA -0.202 4.267 4.470 -0.001 0.000 0.227 262 S C 1.872 176.414 174.600 -0.096 0.000 1.044 262 S CA 2.172 60.314 58.200 -0.096 0.000 1.050 262 S CB -0.589 62.563 63.200 -0.080 0.000 0.901 262 S HN 0.531 nan 8.310 nan 0.000 0.447 263 V N 0.659 120.512 119.914 -0.103 0.000 2.453 263 V HA -0.081 4.038 4.120 -0.001 0.000 0.247 263 V C 1.963 178.023 176.094 -0.056 0.000 1.048 263 V CA 1.866 64.116 62.300 -0.083 0.000 1.049 263 V CB -0.905 30.859 31.823 -0.098 0.000 0.672 263 V HN 0.702 nan 8.190 nan 0.000 0.457 264 Y N 1.654 121.818 120.300 -0.228 0.000 2.114 264 Y HA -0.293 4.256 4.550 -0.001 0.000 0.282 264 Y C 2.395 178.269 175.900 -0.043 0.000 1.165 264 Y CA 2.331 60.303 58.100 -0.214 0.000 1.148 264 Y CB -0.269 37.898 38.460 -0.488 0.000 0.972 264 Y HN 0.314 nan 8.280 nan 0.000 0.504 265 E N -0.114 119.927 120.200 -0.264 0.000 2.015 265 E HA -0.237 4.112 4.350 -0.001 0.000 0.191 265 E C 2.374 178.850 176.600 -0.207 0.000 0.991 265 E CA 1.431 57.655 56.400 -0.294 0.000 0.802 265 E CB -0.451 29.158 29.700 -0.153 0.000 0.759 265 E HN 0.432 nan 8.360 nan 0.000 0.447 266 Q N 0.490 120.213 119.800 -0.128 0.000 2.133 266 Q HA -0.225 4.114 4.340 -0.001 0.000 0.208 266 Q C 2.212 178.156 176.000 -0.094 0.000 0.991 266 Q CA 1.527 57.273 55.803 -0.094 0.000 0.867 266 Q CB -0.305 28.393 28.738 -0.066 0.000 0.911 266 Q HN 0.338 nan 8.270 nan 0.000 0.417 267 L N 0.374 121.560 121.223 -0.062 0.000 2.027 267 L HA -0.197 4.142 4.340 -0.001 0.000 0.206 267 L C 2.722 179.490 176.870 -0.169 0.000 1.074 267 L CA 1.560 56.393 54.840 -0.012 0.000 0.745 267 L CB -0.496 41.707 42.059 0.240 0.000 0.898 267 L HN 0.157 nan 8.230 nan 0.000 0.433 268 K N 0.768 121.021 120.400 -0.245 0.000 2.015 268 K HA -0.263 4.057 4.320 -0.001 0.000 0.216 268 K C 2.085 178.516 176.600 -0.281 0.000 1.052 268 K CA 1.849 57.894 56.287 -0.403 0.000 0.937 268 K CB -0.090 32.097 32.500 -0.523 0.000 0.719 268 K HN 0.029 nan 8.250 nan 0.000 0.446 269 K N -0.339 119.935 120.400 -0.210 0.000 2.020 269 K HA -0.205 4.114 4.320 -0.001 0.000 0.212 269 K C 2.151 178.674 176.600 -0.128 0.000 1.050 269 K CA 1.666 57.865 56.287 -0.147 0.000 0.929 269 K CB -0.378 32.053 32.500 -0.114 0.000 0.714 269 K HN 0.338 nan 8.250 nan 0.000 0.443 270 A N 1.123 123.870 122.820 -0.121 0.000 1.917 270 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 270 A C 2.134 179.654 177.584 -0.107 0.000 1.182 270 A CA 1.923 53.902 52.037 -0.096 0.000 0.633 270 A CB -0.538 18.417 19.000 -0.075 0.000 0.819 270 A HN 0.242 nan 8.150 nan 0.000 0.448 271 M N -0.578 118.927 119.600 -0.158 0.000 2.175 271 M HA 0.035 4.514 4.480 -0.001 0.000 0.264 271 M C 1.302 177.530 176.300 -0.120 0.000 1.063 271 M CA 0.925 56.131 55.300 -0.156 0.000 1.119 271 M CB -0.547 31.900 32.600 -0.254 0.000 1.377 271 M HN 0.626 nan 8.290 nan 0.000 0.415 272 L N 0.000 121.147 121.223 -0.126 0.000 2.949 272 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 272 L CA 0.000 54.784 54.840 -0.094 0.000 0.813 272 L CB 0.000 42.000 42.059 -0.098 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502