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 3aa6_1_A DATA FIRST_RESID 7 DATA SEQUENCE RVSDEEKVRI AAKFITHAPP GEFNEVFNDV RLLLNNDNLL REGAAHAFAQ DATA SEQUENCE YNMDQFTPVK IEGYDDQVLI TEHGDLGNGR FLDPRNKISF KFDHLRKEAS DATA SEQUENCE DPQPEDTESA LKQWRDACDS ALRAYVKDHY PNGFCTVYGK SIDGQQTIIA DATA SEQUENCE CIESHQFQPK NFWNGRWRSE WKFTITPPTA QVAAVLKIQV HYYEDGNVQL DATA SEQUENCE VSHKDIQDSV QVSSDVQTAK EFIKIIENAE NEYQTAISEN YQTMSDTTFK DATA SEQUENCE ALRRQLPVTR TKIDWNKILS 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.294 176.300 -0.010 0.000 0.893 7 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 7 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 8 V N 2.647 122.554 119.914 -0.012 0.000 2.417 8 V HA 0.533 4.673 4.120 0.033 0.000 0.291 8 V C 0.503 176.586 176.094 -0.019 0.000 1.024 8 V CA -0.480 61.810 62.300 -0.016 0.000 0.861 8 V CB 1.694 33.505 31.823 -0.019 0.000 0.985 8 V HN 0.407 nan 8.190 nan 0.000 0.436 9 S N 2.221 117.909 115.700 -0.021 0.000 2.600 9 S HA 0.150 4.640 4.470 0.033 0.000 0.265 9 S C 0.724 175.309 174.600 -0.025 0.000 1.325 9 S CA -0.391 57.796 58.200 -0.021 0.000 1.002 9 S CB 0.913 64.100 63.200 -0.021 0.000 0.921 9 S HN 0.670 nan 8.310 nan 0.000 0.554 10 D N 0.862 121.249 120.400 -0.023 0.000 2.123 10 D HA -0.113 4.547 4.640 0.033 0.000 0.196 10 D C 1.823 178.105 176.300 -0.030 0.000 0.992 10 D CA 1.557 55.542 54.000 -0.025 0.000 0.833 10 D CB -0.354 40.435 40.800 -0.019 0.000 0.954 10 D HN 0.779 nan 8.370 nan 0.000 0.455 11 E N -0.006 120.177 120.200 -0.029 0.000 2.097 11 E HA -0.244 4.126 4.350 0.033 0.000 0.196 11 E C 1.885 178.460 176.600 -0.042 0.000 1.000 11 E CA 1.169 57.550 56.400 -0.033 0.000 0.804 11 E CB 0.050 29.731 29.700 -0.031 0.000 0.740 11 E HN 0.152 nan 8.360 nan 0.000 0.454 12 E N 0.970 121.144 120.200 -0.043 0.000 2.106 12 E HA -0.146 4.224 4.350 0.033 0.000 0.192 12 E C 1.731 178.287 176.600 -0.074 0.000 0.984 12 E CA 1.334 57.702 56.400 -0.053 0.000 0.806 12 E CB 0.094 29.767 29.700 -0.044 0.000 0.750 12 E HN 0.097 nan 8.360 nan 0.000 0.458 13 K N -0.291 120.070 120.400 -0.066 0.000 2.026 13 K HA -0.084 4.256 4.320 0.033 0.000 0.208 13 K C 2.174 178.715 176.600 -0.098 0.000 1.048 13 K CA 1.340 57.578 56.287 -0.081 0.000 0.929 13 K CB -0.415 32.052 32.500 -0.056 0.000 0.713 13 K HN 0.084 nan 8.250 nan 0.000 0.439 14 V N 1.841 121.714 119.914 -0.068 0.000 2.515 14 V HA -0.194 3.946 4.120 0.033 0.000 0.250 14 V C 2.397 178.452 176.094 -0.067 0.000 1.058 14 V CA 1.388 63.653 62.300 -0.059 0.000 1.064 14 V CB -0.369 31.437 31.823 -0.027 0.000 0.675 14 V HN 0.267 nan 8.190 nan 0.000 0.461 15 R N -0.239 120.219 120.500 -0.070 0.000 2.091 15 R HA -0.144 4.216 4.340 0.033 0.000 0.238 15 R C 2.159 178.372 176.300 -0.144 0.000 1.136 15 R CA 2.278 58.336 56.100 -0.071 0.000 0.959 15 R CB -0.346 29.914 30.300 -0.067 0.000 0.856 15 R HN 0.562 nan 8.270 nan 0.000 0.437 16 I N 0.510 120.946 120.570 -0.224 0.000 2.252 16 I HA -0.196 3.995 4.170 0.033 0.000 0.245 16 I C 2.584 178.345 176.117 -0.595 0.000 1.102 16 I CA 1.052 62.081 61.300 -0.452 0.000 1.385 16 I CB -0.372 37.338 38.000 -0.484 0.000 1.064 16 I HN 0.274 nan 8.210 nan 0.000 0.414 17 A N 0.996 123.615 122.820 -0.335 0.000 1.865 17 A HA -0.243 4.098 4.320 0.033 0.000 0.217 17 A C 2.565 180.078 177.584 -0.118 0.000 1.191 17 A CA 2.163 54.085 52.037 -0.191 0.000 0.623 17 A CB -1.002 17.944 19.000 -0.091 0.000 0.826 17 A HN 0.428 nan 8.150 nan 0.000 0.444 18 A N -0.391 122.359 122.820 -0.117 0.000 1.908 18 A HA -0.209 4.131 4.320 0.033 0.000 0.218 18 A C 2.158 179.659 177.584 -0.139 0.000 1.181 18 A CA 2.151 54.106 52.037 -0.137 0.000 0.627 18 A CB -0.525 18.422 19.000 -0.088 0.000 0.818 18 A HN 0.585 nan 8.150 nan 0.000 0.445 19 K N -0.904 119.403 120.400 -0.154 0.000 2.009 19 K HA -0.156 4.184 4.320 0.033 0.000 0.210 19 K C 1.860 178.407 176.600 -0.089 0.000 1.049 19 K CA 1.847 58.026 56.287 -0.180 0.000 0.929 19 K CB -0.407 32.018 32.500 -0.126 0.000 0.714 19 K HN 0.562 nan 8.250 nan 0.000 0.440 20 F N 0.816 120.722 119.950 -0.074 0.000 2.126 20 F HA -0.220 4.327 4.527 0.033 0.000 0.299 20 F C 2.341 178.110 175.800 -0.051 0.000 1.096 20 F CA 0.463 58.449 58.000 -0.024 0.000 1.255 20 F CB -0.154 38.829 39.000 -0.029 0.000 0.997 20 F HN 0.040 nan 8.300 nan 0.000 0.479 21 I N 0.415 121.062 120.570 0.129 0.000 2.208 21 I HA -0.328 3.862 4.170 0.033 0.000 0.245 21 I C 2.623 178.813 176.117 0.120 0.000 1.097 21 I CA 1.992 63.325 61.300 0.056 0.000 1.363 21 I CB -0.678 37.405 38.000 0.138 0.000 1.051 21 I HN 0.219 nan 8.210 nan 0.000 0.413 22 T N -2.805 111.790 114.554 0.070 0.000 2.962 22 T HA -0.207 4.163 4.350 0.033 0.000 0.270 22 T C 1.300 176.155 174.700 0.258 0.000 1.088 22 T CA 1.325 63.512 62.100 0.145 0.000 1.127 22 T CB -0.689 68.113 68.868 -0.111 0.000 0.883 22 T HN 0.512 nan 8.240 nan 0.000 0.493 23 H N 0.868 120.087 119.070 0.247 0.000 2.505 23 H HA 0.661 5.237 4.556 0.033 0.000 0.289 23 H C 1.012 176.430 175.328 0.151 0.000 1.052 23 H CA -0.606 55.555 56.048 0.188 0.000 1.156 23 H CB 0.105 29.950 29.762 0.138 0.000 1.507 23 H HN 0.490 nan 8.280 nan 0.000 0.548 24 A N 2.707 125.694 122.820 0.278 0.000 2.511 24 A HA 0.157 4.497 4.320 0.033 0.000 0.242 24 A C -1.960 175.793 177.584 0.283 0.000 1.069 24 A CA -1.142 50.986 52.037 0.151 0.000 0.763 24 A CB 0.128 19.094 19.000 -0.057 0.000 1.001 24 A HN 0.131 nan 8.150 nan 0.000 0.498 25 P HA 0.231 nan 4.420 nan 0.000 0.272 25 P C -2.727 174.705 177.300 0.220 0.000 1.240 25 P CA -1.526 61.648 63.100 0.123 0.000 0.791 25 P CB -0.519 31.155 31.700 -0.044 0.000 0.978 26 P HA -0.022 nan 4.420 nan 0.000 0.262 26 P C 0.960 178.207 177.300 -0.089 0.000 1.182 26 P CA 1.244 64.499 63.100 0.259 0.000 0.761 26 P CB -0.279 31.689 31.700 0.445 0.000 0.795 27 G N 2.865 111.344 108.800 -0.534 0.000 2.159 27 G HA2 -0.269 3.711 3.960 0.033 0.000 0.256 27 G HA3 -0.269 3.711 3.960 0.033 0.000 0.256 27 G C 0.352 174.966 174.900 -0.477 0.000 0.977 27 G CA 0.058 44.364 45.100 -1.323 0.000 0.652 27 G HN 0.598 nan 8.290 nan 0.000 0.531 28 E N -1.223 118.874 120.200 -0.171 0.000 2.812 28 E HA 0.329 4.699 4.350 0.033 0.000 0.211 28 E C 1.202 177.753 176.600 -0.083 0.000 0.986 28 E CA -0.677 55.657 56.400 -0.109 0.000 1.119 28 E CB 0.195 29.835 29.700 -0.101 0.000 1.046 28 E HN 0.374 nan 8.360 nan 0.000 0.474 29 F N 1.862 121.682 119.950 -0.217 0.000 2.134 29 F HA -0.174 4.373 4.527 0.033 0.000 0.299 29 F C 1.477 177.174 175.800 -0.171 0.000 1.097 29 F CA 1.868 59.668 58.000 -0.334 0.000 1.264 29 F CB -0.003 38.705 39.000 -0.488 0.000 1.001 29 F HN 0.027 nan 8.300 nan 0.000 0.479 30 N N -0.247 118.455 118.700 0.003 0.000 2.120 30 N HA -0.192 4.568 4.740 0.033 0.000 0.188 30 N C 1.504 176.979 175.510 -0.059 0.000 1.024 30 N CA 1.414 54.464 53.050 -0.001 0.000 0.852 30 N CB -0.144 38.371 38.487 0.046 0.000 1.003 30 N HN 0.281 nan 8.380 nan 0.000 0.424 31 E N 0.466 120.613 120.200 -0.089 0.000 2.072 31 E HA -0.086 4.284 4.350 0.033 0.000 0.191 31 E C 2.053 178.569 176.600 -0.140 0.000 0.985 31 E CA 0.572 56.915 56.400 -0.095 0.000 0.801 31 E CB -0.267 29.377 29.700 -0.093 0.000 0.750 31 E HN 0.089 nan 8.360 nan 0.000 0.452 32 V N 0.618 120.414 119.914 -0.197 0.000 2.358 32 V HA -0.208 3.932 4.120 0.033 0.000 0.246 32 V C 1.928 177.885 176.094 -0.229 0.000 1.047 32 V CA 1.633 63.805 62.300 -0.213 0.000 1.035 32 V CB -0.449 31.236 31.823 -0.231 0.000 0.658 32 V HN 0.240 nan 8.190 nan 0.000 0.452 33 F N 1.892 121.537 119.950 -0.509 0.000 2.102 33 F HA -0.227 4.320 4.527 0.033 0.000 0.298 33 F C 2.237 177.892 175.800 -0.242 0.000 1.105 33 F CA 2.268 59.982 58.000 -0.475 0.000 1.239 33 F CB -0.597 37.963 39.000 -0.734 0.000 0.991 33 F HN 0.234 nan 8.300 nan 0.000 0.474 34 N N 0.286 118.842 118.700 -0.240 0.000 2.061 34 N HA -0.233 4.527 4.740 0.033 0.000 0.193 34 N C 1.576 176.936 175.510 -0.250 0.000 1.030 34 N CA 2.045 54.949 53.050 -0.244 0.000 0.856 34 N CB -0.370 38.065 38.487 -0.086 0.000 1.023 34 N HN 0.266 nan 8.380 nan 0.000 0.424 35 D N -0.473 119.815 120.400 -0.188 0.000 2.092 35 D HA -0.128 4.532 4.640 0.033 0.000 0.193 35 D C 2.031 178.245 176.300 -0.143 0.000 0.994 35 D CA 0.995 54.912 54.000 -0.139 0.000 0.828 35 D CB -0.556 40.176 40.800 -0.112 0.000 0.963 35 D HN 0.128 nan 8.370 nan 0.000 0.450 36 V N 0.923 120.735 119.914 -0.171 0.000 2.427 36 V HA -0.197 3.943 4.120 0.033 0.000 0.248 36 V C 2.580 178.554 176.094 -0.201 0.000 1.051 36 V CA 1.423 63.654 62.300 -0.116 0.000 1.048 36 V CB -0.415 31.364 31.823 -0.074 0.000 0.666 36 V HN 0.140 nan 8.190 nan 0.000 0.456 37 R N -0.043 120.221 120.500 -0.394 0.000 2.096 37 R HA -0.174 4.186 4.340 0.033 0.000 0.240 37 R C 2.219 178.392 176.300 -0.211 0.000 1.139 37 R CA 1.839 57.702 56.100 -0.395 0.000 0.952 37 R CB -0.288 29.625 30.300 -0.645 0.000 0.854 37 R HN 0.455 nan 8.270 nan 0.000 0.436 38 L N 0.458 121.573 121.223 -0.179 0.000 2.156 38 L HA -0.110 4.250 4.340 0.033 0.000 0.208 38 L C 2.336 179.163 176.870 -0.073 0.000 1.095 38 L CA 0.659 55.435 54.840 -0.106 0.000 0.770 38 L CB -0.208 41.797 42.059 -0.090 0.000 0.914 38 L HN 0.267 nan 8.230 nan 0.000 0.439 39 L N -0.925 120.257 121.223 -0.068 0.000 2.072 39 L HA -0.189 4.171 4.340 0.033 0.000 0.205 39 L C 2.462 179.311 176.870 -0.036 0.000 1.079 39 L CA 0.639 55.459 54.840 -0.034 0.000 0.752 39 L CB -0.314 41.744 42.059 -0.002 0.000 0.906 39 L HN 0.219 nan 8.230 nan 0.000 0.436 40 L N 0.411 121.603 121.223 -0.053 0.000 2.056 40 L HA -0.107 4.253 4.340 0.033 0.000 0.207 40 L C 1.029 177.875 176.870 -0.041 0.000 1.078 40 L CA 1.148 55.959 54.840 -0.047 0.000 0.749 40 L CB -0.613 41.413 42.059 -0.055 0.000 0.901 40 L HN 0.429 nan 8.230 nan 0.000 0.433 41 N N 1.227 119.896 118.700 -0.050 0.000 2.714 41 N HA -0.272 4.488 4.740 0.033 0.000 0.253 41 N C -0.686 174.808 175.510 -0.027 0.000 1.024 41 N CA 0.878 53.904 53.050 -0.040 0.000 0.726 41 N CB -1.519 36.949 38.487 -0.031 0.000 0.908 41 N HN 0.579 nan 8.380 nan 0.000 0.542 42 N N 0.365 119.049 118.700 -0.026 0.000 3.153 42 N HA 0.106 4.866 4.740 0.033 0.000 0.208 42 N C -0.389 175.122 175.510 0.000 0.000 1.462 42 N CA -0.356 52.688 53.050 -0.011 0.000 0.754 42 N CB 0.416 38.897 38.487 -0.010 0.000 1.558 42 N HN 0.046 nan 8.380 nan 0.000 0.605 43 D N 0.512 120.916 120.400 0.008 0.000 2.182 43 D HA -0.072 4.588 4.640 0.033 0.000 0.201 43 D C 1.399 177.732 176.300 0.055 0.000 0.986 43 D CA 0.960 54.981 54.000 0.034 0.000 0.847 43 D CB 0.413 41.236 40.800 0.039 0.000 0.942 43 D HN 0.488 nan 8.370 nan 0.000 0.467 44 N N 0.256 118.979 118.700 0.038 0.000 2.080 44 N HA -0.118 4.642 4.740 0.033 0.000 0.189 44 N C 1.900 177.433 175.510 0.039 0.000 1.036 44 N CA 0.380 53.454 53.050 0.040 0.000 0.846 44 N CB -0.492 38.011 38.487 0.026 0.000 1.015 44 N HN 0.162 nan 8.380 nan 0.000 0.423 45 L N 1.362 122.600 121.223 0.025 0.000 2.013 45 L HA -0.118 4.242 4.340 0.033 0.000 0.212 45 L C 2.184 179.073 176.870 0.031 0.000 1.073 45 L CA 1.273 56.123 54.840 0.017 0.000 0.753 45 L CB -0.882 41.178 42.059 0.002 0.000 0.890 45 L HN 0.105 nan 8.230 nan 0.000 0.432 46 L N -0.330 120.921 121.223 0.046 0.000 2.042 46 L HA -0.216 4.144 4.340 0.033 0.000 0.210 46 L C 2.753 179.704 176.870 0.135 0.000 1.076 46 L CA 1.971 56.862 54.840 0.086 0.000 0.749 46 L CB -0.744 41.375 42.059 0.100 0.000 0.893 46 L HN 0.371 nan 8.230 nan 0.000 0.432 47 R N -0.601 119.984 120.500 0.140 0.000 2.073 47 R HA -0.179 4.181 4.340 0.033 0.000 0.234 47 R C 2.213 178.568 176.300 0.091 0.000 1.134 47 R CA 1.922 58.119 56.100 0.161 0.000 0.952 47 R CB -0.238 30.145 30.300 0.138 0.000 0.850 47 R HN 0.507 nan 8.270 nan 0.000 0.433 48 E N -1.166 119.070 120.200 0.060 0.000 2.028 48 E HA -0.094 4.276 4.350 0.033 0.000 0.191 48 E C 1.681 178.298 176.600 0.027 0.000 0.988 48 E CA 1.211 57.633 56.400 0.036 0.000 0.799 48 E CB -0.159 29.555 29.700 0.023 0.000 0.755 48 E HN 0.561 nan 8.360 nan 0.000 0.447 49 G N -0.687 108.129 108.800 0.026 0.000 2.985 49 G HA2 0.123 4.103 3.960 0.033 0.000 0.209 49 G HA3 0.123 4.103 3.960 0.033 0.000 0.209 49 G C 0.878 175.830 174.900 0.086 0.000 1.165 49 G CA 0.535 45.654 45.100 0.031 0.000 0.776 49 G HN 0.272 nan 8.290 nan 0.000 0.541 50 A N -0.516 122.304 122.820 0.000 0.000 2.628 50 A HA 0.723 5.063 4.320 0.033 0.000 0.267 50 A C 1.941 179.103 177.584 -0.704 0.000 1.159 50 A CA 1.024 52.925 52.037 -0.226 0.000 0.972 50 A CB 0.128 19.034 19.000 -0.156 0.000 1.211 50 A HN 0.390 nan 8.150 nan 0.000 0.576 51 A N 0.519 123.075 122.820 -0.440 0.000 2.015 51 A HA -0.072 4.268 4.320 0.033 0.000 0.219 51 A C 1.773 179.073 177.584 -0.474 0.000 1.163 51 A CA 1.776 53.453 52.037 -0.599 0.000 0.646 51 A CB -0.999 17.942 19.000 -0.097 0.000 0.806 51 A HN 0.920 nan 8.150 nan 0.000 0.448 52 H N -1.754 117.132 119.070 -0.308 0.000 2.421 52 H HA 0.186 4.762 4.556 0.033 0.000 0.298 52 H C 1.905 177.108 175.328 -0.209 0.000 1.087 52 H CA 1.308 57.236 56.048 -0.200 0.000 1.330 52 H CB -0.376 29.305 29.762 -0.135 0.000 1.388 52 H HN 0.343 nan 8.280 nan 0.000 0.526 53 A N 0.985 123.197 122.820 -1.012 0.000 1.969 53 A HA -0.048 4.292 4.320 0.033 0.000 0.218 53 A C 1.698 179.217 177.584 -0.108 0.000 1.169 53 A CA 1.149 52.830 52.037 -0.593 0.000 0.635 53 A CB -0.758 17.899 19.000 -0.572 0.000 0.810 53 A HN 0.391 nan 8.150 nan 0.000 0.445 54 F N 0.422 120.359 119.950 -0.021 0.000 2.102 54 F HA -0.025 4.522 4.527 0.033 0.000 0.298 54 F C 2.805 178.549 175.800 -0.094 0.000 1.105 54 F CA 0.289 58.311 58.000 0.036 0.000 1.239 54 F CB -1.419 37.599 39.000 0.031 0.000 0.991 54 F HN 0.245 nan 8.300 nan 0.000 0.474 55 A N -0.264 122.440 122.820 -0.194 0.000 1.883 55 A HA -0.273 4.067 4.320 0.033 0.000 0.217 55 A C 2.196 179.715 177.584 -0.108 0.000 1.186 55 A CA 1.983 53.650 52.037 -0.617 0.000 0.624 55 A CB -0.997 17.650 19.000 -0.588 0.000 0.822 55 A HN 0.369 nan 8.150 nan 0.000 0.444 56 Q N -1.468 118.318 119.800 -0.024 0.000 2.050 56 Q HA -0.205 4.155 4.340 0.033 0.000 0.202 56 Q C 1.838 177.899 176.000 0.101 0.000 0.980 56 Q CA 2.267 58.097 55.803 0.045 0.000 0.840 56 Q CB -0.663 28.096 28.738 0.035 0.000 0.898 56 Q HN 0.716 nan 8.270 nan 0.000 0.424 57 Y N 0.768 121.099 120.300 0.052 0.000 2.040 57 Y HA -0.341 4.230 4.550 0.034 0.000 0.275 57 Y C 1.732 177.678 175.900 0.078 0.000 1.171 57 Y CA 2.539 60.698 58.100 0.098 0.000 1.123 57 Y CB -0.530 38.045 38.460 0.192 0.000 0.963 57 Y HN 0.331 nan 8.280 nan 0.000 0.493 58 N N -0.676 118.142 118.700 0.197 0.000 2.120 58 N HA -0.221 4.539 4.740 0.033 0.000 0.188 58 N C 1.825 177.367 175.510 0.054 0.000 1.024 58 N CA 1.784 54.916 53.050 0.136 0.000 0.852 58 N CB -0.235 38.457 38.487 0.342 0.000 1.003 58 N HN 0.399 nan 8.380 nan 0.000 0.424 59 M N 0.293 119.949 119.600 0.093 0.000 2.175 59 M HA -0.109 4.391 4.480 0.033 0.000 0.264 59 M C 1.024 177.410 176.300 0.143 0.000 1.063 59 M CA 1.181 56.560 55.300 0.131 0.000 1.119 59 M CB -0.084 32.611 32.600 0.159 0.000 1.377 59 M HN 0.064 nan 8.290 nan 0.000 0.415 60 D N 0.088 120.494 120.400 0.010 0.000 2.144 60 D HA -0.131 4.529 4.640 0.033 0.000 0.199 60 D C 1.957 178.124 176.300 -0.222 0.000 0.984 60 D CA 1.067 55.011 54.000 -0.093 0.000 0.834 60 D CB -0.152 40.583 40.800 -0.109 0.000 0.955 60 D HN 0.290 nan 8.370 nan 0.000 0.465 61 Q N -0.545 119.120 119.800 -0.225 0.000 2.360 61 Q HA 0.106 4.466 4.340 0.033 0.000 0.202 61 Q C 0.241 176.266 176.000 0.042 0.000 0.915 61 Q CA -0.287 55.378 55.803 -0.229 0.000 0.943 61 Q CB 0.154 28.624 28.738 -0.447 0.000 1.064 61 Q HN 0.479 nan 8.270 nan 0.000 0.511 62 F N 1.297 121.236 119.950 -0.019 0.000 3.027 62 F HA -0.237 4.309 4.527 0.031 0.000 0.276 62 F C -0.164 175.658 175.800 0.036 0.000 0.967 62 F CA -0.083 57.940 58.000 0.039 0.000 0.929 62 F CB -1.887 37.180 39.000 0.111 0.000 0.873 62 F HN -0.113 nan 8.300 nan 0.000 0.787 63 T N 2.779 117.422 114.554 0.148 0.000 2.778 63 T HA 0.075 4.445 4.350 0.033 0.000 0.282 63 T C -1.753 172.947 174.700 0.000 0.000 0.983 63 T CA -0.520 61.632 62.100 0.085 0.000 1.193 63 T CB 0.533 69.433 68.868 0.054 0.000 0.938 63 T HN 0.098 nan 8.240 nan 0.000 0.523 64 P HA 0.438 nan 4.420 nan 0.000 0.278 64 P C -0.966 176.217 177.300 -0.195 0.000 1.238 64 P CA -0.467 62.540 63.100 -0.154 0.000 0.794 64 P CB 0.961 32.493 31.700 -0.280 0.000 0.955 65 V N 3.090 122.831 119.914 -0.289 0.000 2.686 65 V HA 0.285 4.425 4.120 0.033 0.000 0.306 65 V C 0.018 175.938 176.094 -0.289 0.000 1.065 65 V CA -0.832 61.335 62.300 -0.223 0.000 0.894 65 V CB 2.332 34.011 31.823 -0.240 0.000 1.004 65 V HN 0.432 nan 8.190 nan 0.000 0.424 66 K N 4.701 124.979 120.400 -0.204 0.000 2.297 66 K HA 0.508 4.848 4.320 0.033 0.000 0.286 66 K C -0.819 175.676 176.600 -0.175 0.000 1.053 66 K CA -0.207 55.974 56.287 -0.177 0.000 0.940 66 K CB 0.780 33.220 32.500 -0.101 0.000 1.019 66 K HN 0.627 nan 8.250 nan 0.000 0.475 67 I N 3.593 124.059 120.570 -0.174 0.000 2.307 67 I HA 0.071 4.261 4.170 0.033 0.000 0.289 67 I C 0.372 176.520 176.117 0.052 0.000 1.021 67 I CA -0.920 60.300 61.300 -0.135 0.000 1.224 67 I CB 1.250 39.087 38.000 -0.272 0.000 1.376 67 I HN 0.504 nan 8.210 nan 0.000 0.470 68 E N 5.013 125.233 120.200 0.034 0.000 2.729 68 E HA 0.112 4.482 4.350 0.033 0.000 0.246 68 E C 1.007 177.646 176.600 0.066 0.000 0.984 68 E CA 1.560 57.983 56.400 0.040 0.000 0.951 68 E CB -0.003 29.712 29.700 0.024 0.000 0.914 68 E HN 0.825 nan 8.360 nan 0.000 0.509 69 G N 3.178 111.963 108.800 -0.025 0.000 2.231 69 G HA2 -0.235 3.745 3.960 0.033 0.000 0.206 69 G HA3 -0.235 3.745 3.960 0.033 0.000 0.206 69 G C -0.604 174.021 174.900 -0.458 0.000 0.996 69 G CA -0.060 44.898 45.100 -0.238 0.000 0.645 69 G HN 0.427 nan 8.290 nan 0.000 0.498 70 Y N 1.710 121.987 120.300 -0.038 0.000 2.462 70 Y HA 0.578 5.148 4.550 0.033 0.000 0.346 70 Y C -0.009 175.868 175.900 -0.039 0.000 0.976 70 Y CA -1.248 56.830 58.100 -0.036 0.000 1.044 70 Y CB 1.371 39.803 38.460 -0.047 0.000 1.230 70 Y HN -0.011 nan 8.280 nan 0.000 0.455 71 D N 1.794 122.258 120.400 0.106 0.000 2.357 71 D HA 0.139 4.799 4.640 0.033 0.000 0.242 71 D C 0.036 176.379 176.300 0.071 0.000 1.153 71 D CA 0.505 54.545 54.000 0.066 0.000 0.918 71 D CB 0.845 41.675 40.800 0.051 0.000 1.181 71 D HN 0.700 nan 8.370 nan 0.000 0.435 72 D N -0.521 119.922 120.400 0.071 0.000 4.556 72 D HA -0.190 4.470 4.640 0.033 0.000 0.303 72 D C -0.820 175.458 176.300 -0.037 0.000 2.368 72 D CA 0.971 55.031 54.000 0.099 0.000 1.145 72 D CB 0.179 41.059 40.800 0.133 0.000 1.097 72 D HN 0.388 nan 8.370 nan 0.000 1.280 73 Q N -1.522 118.191 119.800 -0.145 0.000 2.552 73 Q HA 0.748 5.108 4.340 0.033 0.000 0.289 73 Q C -1.252 174.596 176.000 -0.254 0.000 1.097 73 Q CA -1.063 54.522 55.803 -0.364 0.000 0.812 73 Q CB 2.688 30.901 28.738 -0.876 0.000 1.460 73 Q HN 0.385 nan 8.270 nan 0.000 0.452 74 V N 1.124 120.870 119.914 -0.280 0.000 2.823 74 V HA 0.497 4.637 4.120 0.033 0.000 0.312 74 V C -1.372 174.619 176.094 -0.173 0.000 1.072 74 V CA -0.790 61.405 62.300 -0.174 0.000 0.937 74 V CB 1.753 33.500 31.823 -0.127 0.000 1.013 74 V HN 0.586 nan 8.190 nan 0.000 0.430 75 L N 6.028 127.192 121.223 -0.098 0.000 2.331 75 L HA 0.433 4.793 4.340 0.033 0.000 0.278 75 L C -0.242 176.575 176.870 -0.089 0.000 1.106 75 L CA -0.620 54.169 54.840 -0.085 0.000 0.824 75 L CB 1.069 43.069 42.059 -0.098 0.000 1.142 75 L HN 0.436 nan 8.230 nan 0.000 0.443 76 I N 3.106 123.546 120.570 -0.216 0.000 2.436 76 I HA 0.184 4.374 4.170 0.033 0.000 0.289 76 I C 0.665 176.737 176.117 -0.076 0.000 1.083 76 I CA 0.415 61.485 61.300 -0.384 0.000 1.372 76 I CB 0.326 37.895 38.000 -0.719 0.000 1.408 76 I HN 0.694 nan 8.210 nan 0.000 0.516 77 T N 1.633 116.227 114.554 0.067 0.000 2.841 77 T HA 0.355 4.725 4.350 0.033 0.000 0.296 77 T C 0.878 175.641 174.700 0.105 0.000 1.166 77 T CA -0.699 61.472 62.100 0.120 0.000 1.007 77 T CB 1.806 70.674 68.868 0.001 0.000 1.253 77 T HN 0.644 nan 8.240 nan 0.000 0.511 78 E N 0.124 120.266 120.200 -0.097 0.000 2.209 78 E HA -0.241 4.129 4.350 0.033 0.000 0.196 78 E C 1.175 177.551 176.600 -0.373 0.000 0.993 78 E CA 1.319 57.586 56.400 -0.222 0.000 0.819 78 E CB -0.490 29.018 29.700 -0.319 0.000 0.745 78 E HN 0.733 nan 8.360 nan 0.000 0.477 79 H N 0.141 119.063 119.070 -0.247 0.000 2.502 79 H HA 0.104 4.680 4.556 0.033 0.000 0.283 79 H C 2.067 177.019 175.328 -0.626 0.000 1.015 79 H CA 1.145 56.845 56.048 -0.580 0.000 1.298 79 H CB 0.190 29.288 29.762 -1.106 0.000 1.411 79 H HN 0.424 nan 8.280 nan 0.000 0.556 80 G N 0.278 108.957 108.800 -0.202 0.000 2.939 80 G HA2 -0.119 3.861 3.960 0.033 0.000 0.210 80 G HA3 -0.119 3.861 3.960 0.033 0.000 0.210 80 G C 0.295 175.151 174.900 -0.073 0.000 1.160 80 G CA -0.165 45.019 45.100 0.139 0.000 0.770 80 G HN 0.152 nan 8.290 nan 0.000 0.543 81 D N 0.834 121.069 120.400 -0.274 0.000 2.346 81 D HA 0.133 4.793 4.640 0.033 0.000 0.260 81 D C 1.192 177.198 176.300 -0.489 0.000 1.252 81 D CA -0.125 53.425 54.000 -0.750 0.000 0.895 81 D CB 0.704 41.266 40.800 -0.398 0.000 1.097 81 D HN 0.073 nan 8.370 nan 0.000 0.489 82 L N 3.020 123.916 121.223 -0.546 0.000 2.607 82 L HA 0.298 4.658 4.340 0.033 0.000 0.228 82 L C 1.280 178.010 176.870 -0.234 0.000 1.123 82 L CA 0.095 54.755 54.840 -0.300 0.000 0.890 82 L CB -0.425 41.485 42.059 -0.247 0.000 1.103 82 L HN 0.641 nan 8.230 nan 0.000 0.468 83 G N 0.288 108.928 108.800 -0.266 0.000 2.731 83 G HA2 -0.259 3.721 3.960 0.033 0.000 0.686 83 G HA3 -0.259 3.721 3.960 0.033 0.000 0.686 83 G C 0.103 174.928 174.900 -0.126 0.000 1.395 83 G CA -0.303 44.702 45.100 -0.159 0.000 0.870 83 G HN 0.359 nan 8.290 nan 0.000 0.591 84 N N -1.114 117.548 118.700 -0.064 0.000 2.776 84 N HA 0.018 4.778 4.740 0.033 0.000 0.249 84 N C 1.915 177.426 175.510 0.001 0.000 1.111 84 N CA 3.132 56.168 53.050 -0.023 0.000 0.711 84 N CB -1.153 37.317 38.487 -0.027 0.000 1.065 84 N HN 2.609 nan 8.380 nan 0.000 0.556 85 G N -1.483 107.332 108.800 0.026 0.000 2.184 85 G HA2 -0.382 3.598 3.960 0.033 0.000 0.264 85 G HA3 -0.382 3.598 3.960 0.033 0.000 0.264 85 G C 0.148 175.097 174.900 0.080 0.000 0.975 85 G CA 0.695 45.863 45.100 0.114 0.000 0.642 85 G HN 0.576 nan 8.290 nan 0.000 0.536 86 R N -0.964 119.479 120.500 -0.095 0.000 2.598 86 R HA 0.746 5.106 4.340 0.033 0.000 0.279 86 R C -0.742 175.267 176.300 -0.484 0.000 0.984 86 R CA -0.526 55.470 56.100 -0.174 0.000 0.999 86 R CB 0.914 31.120 30.300 -0.157 0.000 1.114 86 R HN 0.102 nan 8.270 nan 0.000 0.493 87 F N 0.772 120.351 119.950 -0.618 0.000 2.577 87 F HA 0.329 4.876 4.527 0.034 0.000 0.318 87 F C -0.260 175.146 175.800 -0.657 0.000 1.065 87 F CA -1.219 56.382 58.000 -0.666 0.000 0.929 87 F CB 1.516 40.055 39.000 -0.769 0.000 1.237 87 F HN 0.204 nan 8.300 nan 0.000 0.468 88 L N 2.790 123.965 121.223 -0.080 0.000 2.331 88 L HA 0.311 4.671 4.340 0.033 0.000 0.278 88 L C -0.404 176.601 176.870 0.225 0.000 1.106 88 L CA 0.033 54.914 54.840 0.067 0.000 0.824 88 L CB 0.375 42.518 42.059 0.140 0.000 1.142 88 L HN 0.474 nan 8.230 nan 0.000 0.443 89 D N 7.084 127.620 120.400 0.226 0.000 2.443 89 D HA 0.301 4.961 4.640 0.033 0.000 0.221 89 D C -1.974 174.346 176.300 0.035 0.000 1.097 89 D CA -2.170 51.921 54.000 0.151 0.000 0.865 89 D CB 1.577 42.435 40.800 0.096 0.000 1.034 89 D HN 0.386 nan 8.370 nan 0.000 0.511 90 P HA -0.052 nan 4.420 nan 0.000 0.229 90 P C 1.273 178.549 177.300 -0.040 0.000 1.160 90 P CA 0.339 63.423 63.100 -0.028 0.000 0.777 90 P CB 0.620 32.258 31.700 -0.104 0.000 0.814 91 R N 0.371 120.835 120.500 -0.060 0.000 2.080 91 R HA 0.056 4.416 4.340 0.033 0.000 0.222 91 R C 1.645 177.940 176.300 -0.009 0.000 1.107 91 R CA 0.965 57.044 56.100 -0.034 0.000 0.980 91 R CB -0.257 30.021 30.300 -0.036 0.000 0.879 91 R HN 0.006 nan 8.270 nan 0.000 0.439 92 N N 0.954 119.632 118.700 -0.037 0.000 2.398 92 N HA -0.022 4.738 4.740 0.033 0.000 0.188 92 N C -0.467 175.032 175.510 -0.018 0.000 1.122 92 N CA 0.375 53.406 53.050 -0.033 0.000 0.866 92 N CB 0.539 38.891 38.487 -0.225 0.000 0.970 92 N HN 0.101 nan 8.380 nan 0.000 0.462 93 K N 0.164 120.559 120.400 -0.009 0.000 3.117 93 K HA -0.171 4.169 4.320 0.033 0.000 0.269 93 K C -0.019 176.593 176.600 0.019 0.000 1.098 93 K CA 0.521 56.820 56.287 0.019 0.000 0.785 93 K CB -2.641 29.883 32.500 0.039 0.000 1.242 93 K HN 0.509 nan 8.250 nan 0.000 0.491 94 I N -3.249 117.320 120.570 -0.002 0.000 2.934 94 I HA 0.645 4.835 4.170 0.033 0.000 0.306 94 I C 0.416 176.575 176.117 0.071 0.000 1.110 94 I CA -0.968 60.343 61.300 0.018 0.000 1.019 94 I CB 2.458 40.419 38.000 -0.065 0.000 1.227 94 I HN 0.089 nan 8.210 nan 0.000 0.434 95 S N 2.347 118.092 115.700 0.075 0.000 2.718 95 S HA 0.904 5.394 4.470 0.033 0.000 0.300 95 S C -0.715 173.982 174.600 0.161 0.000 1.117 95 S CA -0.551 57.671 58.200 0.036 0.000 1.002 95 S CB 1.582 64.761 63.200 -0.035 0.000 1.092 95 S HN 0.885 nan 8.310 nan 0.000 0.542 96 F N -2.117 117.874 119.950 0.067 0.000 2.678 96 F HA 0.633 5.180 4.527 0.033 0.000 0.308 96 F C -0.772 175.115 175.800 0.144 0.000 1.118 96 F CA -1.305 56.745 58.000 0.085 0.000 0.959 96 F CB 1.180 40.220 39.000 0.067 0.000 1.305 96 F HN 0.634 nan 8.300 nan 0.000 0.443 97 K N 1.879 122.453 120.400 0.291 0.000 2.350 97 K HA 0.390 4.730 4.320 0.033 0.000 0.279 97 K C -1.795 175.064 176.600 0.430 0.000 1.027 97 K CA -0.202 56.229 56.287 0.239 0.000 0.969 97 K CB 0.681 33.276 32.500 0.157 0.000 0.954 97 K HN 0.717 nan 8.250 nan 0.000 0.474 98 F N 3.353 123.393 119.950 0.149 0.000 2.507 98 F HA 0.156 4.704 4.527 0.034 0.000 0.328 98 F C -0.625 175.113 175.800 -0.105 0.000 1.136 98 F CA -0.945 57.095 58.000 0.067 0.000 0.930 98 F CB 1.312 40.311 39.000 -0.000 0.000 1.166 98 F HN 0.438 nan 8.300 nan 0.000 0.436 99 D N 5.261 125.196 120.400 -0.776 0.000 2.380 99 D HA 0.090 4.750 4.640 0.033 0.000 0.230 99 D C 0.989 176.730 176.300 -0.931 0.000 1.154 99 D CA 0.145 53.790 54.000 -0.592 0.000 0.859 99 D CB 0.401 40.977 40.800 -0.374 0.000 1.045 99 D HN 0.675 nan 8.370 nan 0.000 0.495 100 H N 3.033 121.844 119.070 -0.431 0.000 2.491 100 H HA -0.094 4.482 4.556 0.033 0.000 0.290 100 H C 1.402 176.520 175.328 -0.351 0.000 1.050 100 H CA 0.425 56.310 56.048 -0.272 0.000 1.309 100 H CB 0.670 30.499 29.762 0.112 0.000 1.392 100 H HN 0.359 nan 8.280 nan 0.000 0.554 101 L N 0.504 121.567 121.223 -0.266 0.000 2.084 101 L HA 0.013 4.373 4.340 0.033 0.000 0.202 101 L C 2.256 178.908 176.870 -0.364 0.000 1.074 101 L CA 1.425 56.008 54.840 -0.428 0.000 0.757 101 L CB -0.366 41.429 42.059 -0.441 0.000 0.918 101 L HN -0.068 nan 8.230 nan 0.000 0.444 102 R N -0.340 119.973 120.500 -0.311 0.000 2.299 102 R HA 0.001 4.361 4.340 0.033 0.000 0.197 102 R C 0.041 176.190 176.300 -0.252 0.000 0.971 102 R CA 0.065 56.020 56.100 -0.241 0.000 1.030 102 R CB 0.066 30.257 30.300 -0.181 0.000 0.932 102 R HN 0.145 nan 8.270 nan 0.000 0.477 103 K N 0.922 121.083 120.400 -0.399 0.000 3.150 103 K HA -0.226 4.114 4.320 0.033 0.000 0.267 103 K C -0.770 175.724 176.600 -0.176 0.000 1.028 103 K CA 0.833 56.943 56.287 -0.296 0.000 0.753 103 K CB -1.060 31.436 32.500 -0.007 0.000 1.288 103 K HN 0.312 nan 8.250 nan 0.000 0.473 104 E N 0.059 120.009 120.200 -0.417 0.000 2.234 104 E HA 0.618 4.988 4.350 0.033 0.000 0.266 104 E C -0.972 175.594 176.600 -0.057 0.000 0.877 104 E CA -0.589 55.724 56.400 -0.145 0.000 0.758 104 E CB 1.520 31.139 29.700 -0.134 0.000 1.170 104 E HN 0.304 nan 8.360 nan 0.000 0.415 105 A N 2.617 125.508 122.820 0.119 0.000 2.304 105 A HA 0.721 5.061 4.320 0.033 0.000 0.301 105 A C -0.474 177.172 177.584 0.105 0.000 1.132 105 A CA -0.120 52.035 52.037 0.197 0.000 0.819 105 A CB 1.016 19.930 19.000 -0.144 0.000 1.094 105 A HN 0.655 nan 8.150 nan 0.000 0.492 106 S N 0.017 115.828 115.700 0.184 0.000 2.643 106 S HA 0.551 5.041 4.470 0.033 0.000 0.270 106 S C -0.621 174.084 174.600 0.175 0.000 1.166 106 S CA 0.099 58.376 58.200 0.128 0.000 0.815 106 S CB 1.050 64.298 63.200 0.081 0.000 1.139 106 S HN 1.315 nan 8.310 nan 0.000 0.472 107 D N 1.162 121.639 120.400 0.128 0.000 2.697 107 D HA -0.077 4.583 4.640 0.033 0.000 0.238 107 D C -2.418 173.979 176.300 0.162 0.000 1.152 107 D CA 0.632 54.708 54.000 0.126 0.000 0.666 107 D CB -0.661 40.204 40.800 0.108 0.000 1.037 107 D HN 0.476 nan 8.370 nan 0.000 0.423 108 P HA 0.116 nan 4.420 nan 0.000 0.271 108 P C -0.523 176.867 177.300 0.151 0.000 1.220 108 P CA 0.229 63.443 63.100 0.189 0.000 0.768 108 P CB 0.885 32.712 31.700 0.212 0.000 0.848 109 Q N 3.333 123.208 119.800 0.126 0.000 2.372 109 Q HA 0.419 4.779 4.340 0.033 0.000 0.273 109 Q C -2.461 173.588 176.000 0.082 0.000 1.078 109 Q CA -2.252 53.608 55.803 0.095 0.000 0.806 109 Q CB 2.246 31.027 28.738 0.072 0.000 1.332 109 Q HN 0.369 nan 8.270 nan 0.000 0.435 110 P HA 0.160 nan 4.420 nan 0.000 0.269 110 P C -0.590 176.740 177.300 0.049 0.000 1.209 110 P CA 0.042 63.182 63.100 0.068 0.000 0.776 110 P CB 0.951 32.691 31.700 0.067 0.000 0.876 111 E N 0.747 120.972 120.200 0.043 0.000 2.356 111 E HA 0.352 4.722 4.350 0.033 0.000 0.275 111 E C -1.272 175.348 176.600 0.032 0.000 0.904 111 E CA -0.587 55.832 56.400 0.032 0.000 0.757 111 E CB 1.367 31.084 29.700 0.027 0.000 1.232 111 E HN 0.261 nan 8.360 nan 0.000 0.442 112 D N 0.846 121.263 120.400 0.027 0.000 2.229 112 D HA 0.422 5.082 4.640 0.033 0.000 0.249 112 D C -0.206 176.112 176.300 0.030 0.000 1.027 112 D CA -0.082 53.935 54.000 0.029 0.000 0.923 112 D CB 2.013 42.828 40.800 0.024 0.000 1.174 112 D HN 0.439 nan 8.370 nan 0.000 0.443 113 T N 0.712 115.288 114.554 0.037 0.000 3.364 113 T HA 0.170 4.540 4.350 0.033 0.000 0.179 113 T C -0.386 174.337 174.700 0.039 0.000 0.939 113 T CA -0.317 61.809 62.100 0.043 0.000 1.094 113 T CB 0.573 69.479 68.868 0.062 0.000 1.532 113 T HN 0.296 nan 8.240 nan 0.000 0.346 114 E N 1.492 121.719 120.200 0.046 0.000 2.460 114 E HA 0.379 4.749 4.350 0.033 0.000 0.249 114 E C -0.175 176.452 176.600 0.044 0.000 0.962 114 E CA -0.133 56.291 56.400 0.040 0.000 0.787 114 E CB 1.566 31.291 29.700 0.042 0.000 1.341 114 E HN 0.185 nan 8.360 nan 0.000 0.407 115 S N 1.053 116.775 115.700 0.037 0.000 2.442 115 S HA -0.178 4.312 4.470 0.033 0.000 0.236 115 S C 1.792 176.420 174.600 0.046 0.000 1.007 115 S CA 1.121 59.346 58.200 0.041 0.000 0.965 115 S CB 0.089 63.308 63.200 0.033 0.000 0.773 115 S HN 0.585 nan 8.310 nan 0.000 0.504 116 A N 1.631 124.473 122.820 0.036 0.000 1.840 116 A HA 0.172 4.512 4.320 0.033 0.000 0.214 116 A C 1.840 179.450 177.584 0.043 0.000 1.198 116 A CA 0.834 52.888 52.037 0.028 0.000 0.608 116 A CB -0.592 18.408 19.000 0.000 0.000 0.839 116 A HN 0.449 nan 8.150 nan 0.000 0.443 117 L N -0.470 120.778 121.223 0.041 0.000 2.627 117 L HA 0.008 4.368 4.340 0.033 0.000 0.233 117 L C 2.133 179.090 176.870 0.145 0.000 1.144 117 L CA 0.282 55.164 54.840 0.070 0.000 0.892 117 L CB -0.222 41.866 42.059 0.048 0.000 1.039 117 L HN 0.487 nan 8.230 nan 0.000 0.442 118 K N -0.038 120.434 120.400 0.121 0.000 1.991 118 K HA -0.214 4.126 4.320 0.033 0.000 0.212 118 K C 2.089 178.763 176.600 0.122 0.000 1.049 118 K CA 1.471 57.822 56.287 0.106 0.000 0.932 118 K CB 0.159 32.706 32.500 0.078 0.000 0.717 118 K HN 0.279 nan 8.250 nan 0.000 0.441 119 Q N -0.819 119.071 119.800 0.149 0.000 2.119 119 Q HA -0.171 4.189 4.340 0.033 0.000 0.201 119 Q C 2.004 178.049 176.000 0.076 0.000 0.972 119 Q CA 1.332 57.190 55.803 0.092 0.000 0.847 119 Q CB -0.219 28.557 28.738 0.063 0.000 0.903 119 Q HN 0.449 nan 8.270 nan 0.000 0.433 120 W N 1.516 122.806 121.300 -0.016 0.000 2.381 120 W HA -0.050 4.629 4.660 0.033 0.000 0.301 120 W C 2.515 179.026 176.519 -0.014 0.000 1.205 120 W CA 0.780 58.109 57.345 -0.026 0.000 1.285 120 W CB -0.382 29.075 29.460 -0.005 0.000 1.133 120 W HN 0.109 nan 8.180 nan 0.000 0.521 121 R N 0.609 121.254 120.500 0.240 0.000 2.081 121 R HA -0.162 4.198 4.340 0.033 0.000 0.235 121 R C 1.427 177.768 176.300 0.067 0.000 1.131 121 R CA 2.130 58.315 56.100 0.142 0.000 0.960 121 R CB -0.654 29.718 30.300 0.120 0.000 0.856 121 R HN 0.074 nan 8.270 nan 0.000 0.436 122 D N 0.150 120.578 120.400 0.047 0.000 2.117 122 D HA -0.083 4.577 4.640 0.033 0.000 0.198 122 D C 1.719 178.003 176.300 -0.027 0.000 0.982 122 D CA 1.497 55.502 54.000 0.008 0.000 0.828 122 D CB -0.207 40.596 40.800 0.006 0.000 0.967 122 D HN 0.339 nan 8.370 nan 0.000 0.464 123 A N 0.047 122.827 122.820 -0.066 0.000 1.877 123 A HA -0.184 4.156 4.320 0.033 0.000 0.216 123 A C 2.476 179.992 177.584 -0.113 0.000 1.186 123 A CA 1.302 53.260 52.037 -0.132 0.000 0.620 123 A CB -0.971 17.872 19.000 -0.261 0.000 0.822 123 A HN 0.359 nan 8.150 nan 0.000 0.443 124 C N -0.831 118.422 119.300 -0.078 0.000 2.425 124 C HA -0.076 4.404 4.460 0.033 0.000 0.277 124 C C 2.479 177.462 174.990 -0.013 0.000 1.280 124 C CA 1.300 60.291 59.018 -0.045 0.000 1.744 124 C CB -1.128 26.637 27.740 0.042 0.000 1.989 124 C HN 0.751 nan 8.230 nan 0.000 0.491 125 D N 0.233 120.633 120.400 -0.001 0.000 2.117 125 D HA -0.118 4.542 4.640 0.033 0.000 0.198 125 D C 2.336 178.637 176.300 0.002 0.000 0.982 125 D CA 1.661 55.662 54.000 0.003 0.000 0.828 125 D CB -0.180 40.616 40.800 -0.006 0.000 0.967 125 D HN 0.387 nan 8.370 nan 0.000 0.464 126 S N -0.975 114.717 115.700 -0.014 0.000 2.355 126 S HA -0.076 4.414 4.470 0.033 0.000 0.222 126 S C 2.079 176.677 174.600 -0.004 0.000 1.031 126 S CA 1.476 59.669 58.200 -0.012 0.000 0.993 126 S CB -0.484 62.697 63.200 -0.031 0.000 0.859 126 S HN 0.332 nan 8.310 nan 0.000 0.453 127 A N 1.114 123.920 122.820 -0.024 0.000 1.902 127 A HA 0.038 4.378 4.320 0.033 0.000 0.217 127 A C 2.151 179.760 177.584 0.042 0.000 1.181 127 A CA 1.564 53.593 52.037 -0.014 0.000 0.623 127 A CB -0.832 18.127 19.000 -0.069 0.000 0.818 127 A HN 0.554 nan 8.150 nan 0.000 0.443 128 L N -0.439 120.808 121.223 0.040 0.000 2.056 128 L HA -0.042 4.318 4.340 0.033 0.000 0.207 128 L C 2.420 179.384 176.870 0.156 0.000 1.078 128 L CA 1.862 56.764 54.840 0.104 0.000 0.749 128 L CB -0.561 41.544 42.059 0.077 0.000 0.901 128 L HN 0.397 nan 8.230 nan 0.000 0.433 129 R N -0.699 119.855 120.500 0.089 0.000 2.096 129 R HA -0.230 4.130 4.340 0.033 0.000 0.240 129 R C 2.137 178.483 176.300 0.077 0.000 1.139 129 R CA 1.709 57.852 56.100 0.072 0.000 0.952 129 R CB -0.452 29.875 30.300 0.044 0.000 0.854 129 R HN 0.531 nan 8.270 nan 0.000 0.436 130 A N -0.159 122.710 122.820 0.083 0.000 1.898 130 A HA -0.223 4.118 4.320 0.033 0.000 0.216 130 A C 1.992 179.653 177.584 0.128 0.000 1.181 130 A CA 1.388 53.470 52.037 0.076 0.000 0.620 130 A CB -0.882 18.154 19.000 0.060 0.000 0.819 130 A HN 0.614 nan 8.150 nan 0.000 0.442 131 Y N 0.679 121.024 120.300 0.075 0.000 2.165 131 Y HA -0.210 4.354 4.550 0.023 0.000 0.286 131 Y C 2.225 178.271 175.900 0.244 0.000 1.155 131 Y CA 2.136 60.327 58.100 0.152 0.000 1.164 131 Y CB -0.390 38.094 38.460 0.040 0.000 0.978 131 Y HN 0.058 nan 8.280 nan 0.000 0.513 132 V N 0.850 120.814 119.914 0.083 0.000 2.358 132 V HA -0.246 3.894 4.120 0.033 0.000 0.246 132 V C 2.379 178.479 176.094 0.010 0.000 1.047 132 V CA 2.038 64.359 62.300 0.036 0.000 1.035 132 V CB -0.548 31.282 31.823 0.012 0.000 0.658 132 V HN 0.275 nan 8.190 nan 0.000 0.452 133 K N 0.127 120.512 120.400 -0.025 0.000 2.097 133 K HA -0.166 4.174 4.320 0.033 0.000 0.206 133 K C 1.807 178.352 176.600 -0.092 0.000 1.049 133 K CA 1.503 57.751 56.287 -0.065 0.000 0.933 133 K CB -0.688 31.782 32.500 -0.050 0.000 0.717 133 K HN 0.450 nan 8.250 nan 0.000 0.442 134 D N -0.192 120.149 120.400 -0.098 0.000 2.144 134 D HA -0.090 4.570 4.640 0.033 0.000 0.200 134 D C 1.638 177.709 176.300 -0.381 0.000 0.978 134 D CA 1.192 55.066 54.000 -0.211 0.000 0.833 134 D CB -0.109 40.566 40.800 -0.207 0.000 0.961 134 D HN 0.387 nan 8.370 nan 0.000 0.470 135 H N -2.329 116.522 119.070 -0.364 0.000 2.648 135 H HA 0.209 4.775 4.556 0.018 0.000 0.265 135 H C -0.374 174.539 175.328 -0.693 0.000 0.961 135 H CA 0.192 55.897 56.048 -0.572 0.000 1.185 135 H CB 0.350 29.566 29.762 -0.910 0.000 1.449 135 H HN 0.070 nan 8.280 nan 0.000 0.523 136 Y N -0.634 119.511 120.300 -0.258 0.000 2.425 136 Y HA 0.262 4.841 4.550 0.049 0.000 0.344 136 Y C -1.644 174.115 175.900 -0.236 0.000 0.969 136 Y CA -2.718 55.223 58.100 -0.264 0.000 1.052 136 Y CB 1.772 40.056 38.460 -0.292 0.000 1.215 136 Y HN -0.079 nan 8.280 nan 0.000 0.451 137 P HA -0.107 nan 4.420 nan 0.000 0.215 137 P C 0.193 177.401 177.300 -0.153 0.000 1.157 137 P CA 1.499 64.539 63.100 -0.100 0.000 0.863 137 P CB 0.396 32.053 31.700 -0.071 0.000 0.787 138 N N -0.777 117.797 118.700 -0.210 0.000 2.672 138 N HA 0.277 5.037 4.740 0.033 0.000 0.295 138 N C -0.401 174.717 175.510 -0.652 0.000 1.924 138 N CA -0.246 52.562 53.050 -0.402 0.000 0.851 138 N CB -0.081 38.214 38.487 -0.320 0.000 1.281 138 N HN -0.112 nan 8.380 nan 0.000 0.494 139 G N 0.111 108.591 108.800 -0.532 0.000 2.507 139 G HA2 0.504 4.484 3.960 0.033 0.000 0.271 139 G HA3 0.504 4.484 3.960 0.033 0.000 0.271 139 G C -0.817 173.558 174.900 -0.874 0.000 1.189 139 G CA 0.014 44.772 45.100 -0.569 0.000 0.859 139 G HN 0.200 nan 8.290 nan 0.000 0.542 140 F N -0.543 119.346 119.950 -0.102 0.000 2.588 140 F HA 0.579 5.128 4.527 0.037 0.000 0.310 140 F C 0.499 176.270 175.800 -0.048 0.000 1.082 140 F CA -0.988 56.978 58.000 -0.057 0.000 0.929 140 F CB 2.016 40.998 39.000 -0.029 0.000 1.254 140 F HN 0.757 nan 8.300 nan 0.000 0.455 141 C N -0.734 118.662 119.300 0.159 0.000 2.994 141 C HA 0.970 5.450 4.460 0.033 0.000 0.304 141 C C -0.852 174.144 174.990 0.011 0.000 1.273 141 C CA -0.638 58.427 59.018 0.078 0.000 1.537 141 C CB 1.463 29.248 27.740 0.074 0.000 2.001 141 C HN 0.865 nan 8.230 nan 0.000 0.471 142 T N 1.625 116.139 114.554 -0.067 0.000 2.921 142 T HA 0.638 5.008 4.350 0.033 0.000 0.297 142 T C -0.899 173.622 174.700 -0.298 0.000 1.013 142 T CA -0.340 61.622 62.100 -0.230 0.000 0.990 142 T CB 1.627 70.309 68.868 -0.310 0.000 1.023 142 T HN 0.800 nan 8.240 nan 0.000 0.447 143 V N 3.957 123.670 119.914 -0.334 0.000 2.487 143 V HA 0.531 4.671 4.120 0.033 0.000 0.298 143 V C -1.266 174.663 176.094 -0.276 0.000 1.028 143 V CA -0.933 61.254 62.300 -0.189 0.000 0.860 143 V CB 0.888 32.697 31.823 -0.022 0.000 0.991 143 V HN 0.820 nan 8.190 nan 0.000 0.427 144 Y N 1.672 121.997 120.300 0.042 0.000 2.487 144 Y HA 0.778 5.347 4.550 0.033 0.000 0.337 144 Y C 0.768 176.700 175.900 0.053 0.000 1.076 144 Y CA -0.850 57.274 58.100 0.040 0.000 1.115 144 Y CB 2.159 40.631 38.460 0.020 0.000 1.235 144 Y HN 0.680 nan 8.280 nan 0.000 0.468 145 G N 2.342 111.269 108.800 0.211 0.000 2.728 145 G HA2 0.666 4.646 3.960 0.033 0.000 0.296 145 G HA3 0.666 4.646 3.960 0.033 0.000 0.296 145 G C -1.363 173.605 174.900 0.113 0.000 1.401 145 G CA -0.899 44.290 45.100 0.150 0.000 1.007 145 G HN 0.549 nan 8.290 nan 0.000 0.527 146 K N 0.910 121.361 120.400 0.085 0.000 2.482 146 K HA 0.648 4.988 4.320 0.033 0.000 0.257 146 K C -0.514 176.101 176.600 0.025 0.000 0.969 146 K CA -0.925 55.392 56.287 0.051 0.000 0.842 146 K CB 2.234 34.759 32.500 0.042 0.000 1.359 146 K HN 0.274 nan 8.250 nan 0.000 0.441 147 S N 1.741 117.448 115.700 0.011 0.000 2.416 147 S HA 0.366 4.856 4.470 0.033 0.000 0.287 147 S C -0.088 174.512 174.600 -0.000 0.000 1.139 147 S CA -0.649 57.550 58.200 -0.002 0.000 1.058 147 S CB -0.357 62.838 63.200 -0.008 0.000 0.967 147 S HN 0.352 nan 8.310 nan 0.000 0.495 148 I N 2.448 123.017 120.570 -0.001 0.000 2.362 148 I HA 0.271 4.461 4.170 0.033 0.000 0.289 148 I C -0.369 175.745 176.117 -0.005 0.000 0.994 148 I CA -0.598 60.702 61.300 -0.001 0.000 1.158 148 I CB 1.241 39.243 38.000 0.003 0.000 1.315 148 I HN 0.435 nan 8.210 nan 0.000 0.451 149 D N 5.348 125.744 120.400 -0.007 0.000 2.751 149 D HA -0.200 4.460 4.640 0.033 0.000 0.233 149 D C 1.212 177.506 176.300 -0.010 0.000 1.149 149 D CA 1.708 55.703 54.000 -0.008 0.000 0.682 149 D CB -0.883 39.912 40.800 -0.008 0.000 1.068 149 D HN 1.161 nan 8.370 nan 0.000 0.429 150 G N -0.797 107.996 108.800 -0.011 0.000 2.234 150 G HA2 -0.360 3.620 3.960 0.033 0.000 0.260 150 G HA3 -0.360 3.620 3.960 0.033 0.000 0.260 150 G C 0.191 175.080 174.900 -0.018 0.000 0.987 150 G CA 0.504 45.596 45.100 -0.014 0.000 0.625 150 G HN 0.499 nan 8.290 nan 0.000 0.532 151 Q N 0.887 120.678 119.800 -0.016 0.000 2.303 151 Q HA 0.420 4.780 4.340 0.033 0.000 0.257 151 Q C -0.238 175.748 176.000 -0.022 0.000 0.941 151 Q CA -0.709 55.082 55.803 -0.020 0.000 0.931 151 Q CB 1.074 29.805 28.738 -0.012 0.000 1.215 151 Q HN 0.299 nan 8.270 nan 0.000 0.437 152 Q N 2.019 121.793 119.800 -0.044 0.000 2.255 152 Q HA 0.117 4.478 4.340 0.033 0.000 0.280 152 Q C -0.487 175.503 176.000 -0.017 0.000 1.068 152 Q CA 0.636 56.406 55.803 -0.054 0.000 0.911 152 Q CB 0.519 29.177 28.738 -0.134 0.000 1.157 152 Q HN 0.467 nan 8.270 nan 0.000 0.380 153 T N 3.344 117.911 114.554 0.022 0.000 2.848 153 T HA 0.507 4.877 4.350 0.033 0.000 0.285 153 T C -0.080 174.691 174.700 0.119 0.000 0.995 153 T CA -0.592 61.549 62.100 0.068 0.000 0.970 153 T CB 1.176 70.067 68.868 0.040 0.000 0.976 153 T HN 0.294 nan 8.240 nan 0.000 0.441 154 I N 3.852 124.546 120.570 0.206 0.000 2.336 154 I HA 0.450 4.640 4.170 0.033 0.000 0.292 154 I C -0.185 176.100 176.117 0.280 0.000 0.991 154 I CA -0.793 60.667 61.300 0.267 0.000 1.227 154 I CB 1.178 39.391 38.000 0.355 0.000 1.366 154 I HN 0.603 nan 8.210 nan 0.000 0.466 155 I N 5.685 126.382 120.570 0.212 0.000 2.382 155 I HA 0.511 4.701 4.170 0.033 0.000 0.286 155 I C 0.070 176.323 176.117 0.226 0.000 1.002 155 I CA -0.589 60.797 61.300 0.144 0.000 1.135 155 I CB 1.879 39.814 38.000 -0.109 0.000 1.288 155 I HN 0.584 nan 8.210 nan 0.000 0.448 156 A N 5.992 128.981 122.820 0.282 0.000 2.318 156 A HA 0.723 5.063 4.320 0.033 0.000 0.317 156 A C -0.852 176.903 177.584 0.286 0.000 1.159 156 A CA -0.361 51.841 52.037 0.275 0.000 0.799 156 A CB 0.968 20.178 19.000 0.349 0.000 1.194 156 A HN 0.778 nan 8.150 nan 0.000 0.479 157 C N 2.603 122.006 119.300 0.172 0.000 2.455 157 C HA 0.739 5.219 4.460 0.033 0.000 0.320 157 C C -0.145 174.941 174.990 0.160 0.000 1.226 157 C CA -0.459 58.629 59.018 0.117 0.000 1.569 157 C CB 0.145 27.688 27.740 -0.330 0.000 2.200 157 C HN 0.726 nan 8.230 nan 0.000 0.491 158 I N 2.813 123.601 120.570 0.365 0.000 2.533 158 I HA 0.472 4.662 4.170 0.033 0.000 0.290 158 I C -0.482 175.900 176.117 0.443 0.000 1.056 158 I CA -0.163 61.316 61.300 0.298 0.000 1.057 158 I CB 1.710 39.895 38.000 0.308 0.000 1.240 158 I HN 0.585 nan 8.210 nan 0.000 0.423 159 E N 4.587 124.966 120.200 0.298 0.000 2.293 159 E HA 0.606 4.976 4.350 0.033 0.000 0.270 159 E C -1.802 174.910 176.600 0.187 0.000 0.879 159 E CA -0.329 56.305 56.400 0.391 0.000 0.756 159 E CB 2.564 32.551 29.700 0.478 0.000 1.208 159 E HN 0.542 nan 8.360 nan 0.000 0.428 160 S N 4.103 119.957 115.700 0.256 0.000 2.603 160 S HA 0.452 4.943 4.470 0.033 0.000 0.274 160 S C -1.388 173.346 174.600 0.222 0.000 1.168 160 S CA -0.704 57.558 58.200 0.103 0.000 0.963 160 S CB 0.548 63.780 63.200 0.053 0.000 1.078 160 S HN 0.624 nan 8.310 nan 0.000 0.477 161 H N 2.299 121.408 119.070 0.066 0.000 2.946 161 H HA 0.664 5.240 4.556 0.034 0.000 0.365 161 H C -1.664 173.590 175.328 -0.123 0.000 1.197 161 H CA -0.976 55.060 56.048 -0.019 0.000 1.131 161 H CB 1.567 31.187 29.762 -0.238 0.000 1.849 161 H HN 0.500 nan 8.280 nan 0.000 0.555 162 Q N 1.882 121.778 119.800 0.160 0.000 2.295 162 Q HA 0.268 4.628 4.340 0.033 0.000 0.259 162 Q C -1.677 174.538 176.000 0.358 0.000 0.966 162 Q CA -0.523 55.390 55.803 0.183 0.000 0.763 162 Q CB 2.121 31.090 28.738 0.384 0.000 1.283 162 Q HN 0.411 nan 8.270 nan 0.000 0.445 163 F N 2.051 122.114 119.950 0.187 0.000 2.411 163 F HA 0.383 4.930 4.527 0.034 0.000 0.352 163 F C 0.747 176.393 175.800 -0.256 0.000 1.123 163 F CA -0.830 57.184 58.000 0.024 0.000 1.044 163 F CB 1.328 40.384 39.000 0.094 0.000 1.135 163 F HN 0.229 nan 8.300 nan 0.000 0.461 164 Q N 5.039 124.599 119.800 -0.400 0.000 3.075 164 Q HA 0.198 4.559 4.340 0.033 0.000 0.318 164 Q C -2.056 173.586 176.000 -0.597 0.000 0.907 164 Q CA -1.359 54.019 55.803 -0.710 0.000 0.882 164 Q CB 1.675 29.481 28.738 -1.553 0.000 1.386 164 Q HN 0.330 nan 8.270 nan 0.000 0.408 165 P HA -0.110 nan 4.420 nan 0.000 0.223 165 P C 0.766 177.734 177.300 -0.553 0.000 1.151 165 P CA 0.843 63.771 63.100 -0.286 0.000 0.787 165 P CB 0.460 32.106 31.700 -0.091 0.000 0.788 166 K N 0.093 120.202 120.400 -0.485 0.000 2.211 166 K HA -0.066 4.274 4.320 0.033 0.000 0.203 166 K C 1.173 177.341 176.600 -0.720 0.000 1.050 166 K CA 1.232 57.195 56.287 -0.539 0.000 0.945 166 K CB -0.443 31.881 32.500 -0.294 0.000 0.732 166 K HN 0.274 nan 8.250 nan 0.000 0.451 167 N N -0.056 118.287 118.700 -0.596 0.000 2.235 167 N HA 0.133 4.893 4.740 0.033 0.000 0.209 167 N C -0.904 174.450 175.510 -0.260 0.000 1.122 167 N CA -0.212 52.647 53.050 -0.319 0.000 0.845 167 N CB 0.220 38.662 38.487 -0.075 0.000 1.004 167 N HN -0.005 nan 8.380 nan 0.000 0.499 168 F N -0.170 119.478 119.950 -0.503 0.000 3.058 168 F HA -0.224 4.322 4.527 0.033 0.000 0.295 168 F C -0.411 174.805 175.800 -0.973 0.000 0.875 168 F CA 0.259 57.587 58.000 -1.119 0.000 1.150 168 F CB -1.842 36.513 39.000 -1.075 0.000 1.175 168 F HN 0.274 nan 8.300 nan 0.000 0.599 169 W N -0.678 120.415 121.300 -0.344 0.000 3.137 169 W HA 0.739 5.421 4.660 0.036 0.000 0.324 169 W C -1.302 175.353 176.519 0.228 0.000 1.253 169 W CA -0.848 56.510 57.345 0.021 0.000 1.183 169 W CB 1.373 30.926 29.460 0.155 0.000 1.424 169 W HN -0.132 nan 8.180 nan 0.000 0.566 170 N N 0.108 119.269 118.700 0.767 0.000 2.396 170 N HA 0.627 5.387 4.740 0.033 0.000 0.275 170 N C -1.094 174.870 175.510 0.756 0.000 1.218 170 N CA -0.442 53.028 53.050 0.699 0.000 0.812 170 N CB 2.427 41.200 38.487 0.478 0.000 1.592 170 N HN 0.801 nan 8.380 nan 0.000 0.480 171 G N -0.005 109.244 108.800 0.748 0.000 2.690 171 G HA2 0.698 4.678 3.960 0.033 0.000 0.293 171 G HA3 0.698 4.678 3.960 0.033 0.000 0.293 171 G C -1.422 173.806 174.900 0.547 0.000 1.399 171 G CA -0.451 44.994 45.100 0.575 0.000 0.890 171 G HN 0.449 nan 8.290 nan 0.000 0.485 172 R N 0.125 120.900 120.500 0.458 0.000 2.566 172 R HA 0.302 4.662 4.340 0.033 0.000 0.271 172 R C -1.946 174.610 176.300 0.427 0.000 1.071 172 R CA -0.845 55.523 56.100 0.446 0.000 0.915 172 R CB 2.093 32.641 30.300 0.412 0.000 1.228 172 R HN 0.600 nan 8.270 nan 0.000 0.449 173 W N 5.875 127.332 121.300 0.263 0.000 2.520 173 W HA 0.546 5.224 4.660 0.029 0.000 0.323 173 W C -1.342 175.311 176.519 0.222 0.000 1.062 173 W CA -0.643 56.862 57.345 0.267 0.000 1.215 173 W CB 1.296 30.964 29.460 0.347 0.000 1.340 173 W HN 0.594 nan 8.180 nan 0.000 0.516 174 R N 3.242 123.717 120.500 -0.042 0.000 2.686 174 R HA 0.499 4.860 4.340 0.033 0.000 0.283 174 R C -0.805 175.444 176.300 -0.085 0.000 0.978 174 R CA -0.563 55.571 56.100 0.057 0.000 0.897 174 R CB 2.380 32.503 30.300 -0.295 0.000 1.192 174 R HN 0.479 nan 8.270 nan 0.000 0.457 175 S N 0.576 116.489 115.700 0.354 0.000 2.540 175 S HA 0.486 4.976 4.470 0.033 0.000 0.275 175 S C -1.122 173.766 174.600 0.480 0.000 1.123 175 S CA -0.957 57.439 58.200 0.325 0.000 0.907 175 S CB 2.401 65.996 63.200 0.658 0.000 1.081 175 S HN 0.665 nan 8.310 nan 0.000 0.476 176 E N 1.476 121.798 120.200 0.203 0.000 2.263 176 E HA 0.499 4.869 4.350 0.033 0.000 0.268 176 E C -2.155 174.403 176.600 -0.070 0.000 0.884 176 E CA -0.589 55.966 56.400 0.257 0.000 0.766 176 E CB 1.300 31.203 29.700 0.338 0.000 1.196 176 E HN 0.734 nan 8.360 nan 0.000 0.416 177 W N 3.725 125.039 121.300 0.024 0.000 2.683 177 W HA 0.441 5.117 4.660 0.027 0.000 0.329 177 W C -0.611 175.747 176.519 -0.269 0.000 1.037 177 W CA -0.664 56.569 57.345 -0.187 0.000 1.232 177 W CB 1.869 31.268 29.460 -0.102 0.000 1.390 177 W HN 0.251 nan 8.180 nan 0.000 0.465 178 K N 3.602 123.837 120.400 -0.275 0.000 2.413 178 K HA 0.536 4.876 4.320 0.033 0.000 0.257 178 K C -1.371 175.003 176.600 -0.377 0.000 0.946 178 K CA -0.819 55.356 56.287 -0.187 0.000 0.823 178 K CB 1.632 34.056 32.500 -0.127 0.000 1.109 178 K HN 0.232 nan 8.250 nan 0.000 0.427 179 F N 1.225 121.128 119.950 -0.078 0.000 2.375 179 F HA 0.248 4.793 4.527 0.030 0.000 0.361 179 F C 0.317 176.086 175.800 -0.051 0.000 1.117 179 F CA -0.880 57.014 58.000 -0.176 0.000 1.037 179 F CB 1.820 40.492 39.000 -0.547 0.000 1.192 179 F HN 0.256 nan 8.300 nan 0.000 0.452 180 T N 5.120 119.727 114.554 0.090 0.000 2.733 180 T HA 0.455 4.825 4.350 0.033 0.000 0.294 180 T C 0.200 174.952 174.700 0.087 0.000 0.956 180 T CA -0.381 61.759 62.100 0.066 0.000 0.987 180 T CB 0.305 69.185 68.868 0.020 0.000 0.920 180 T HN 0.321 nan 8.240 nan 0.000 0.470 181 I N 4.399 125.010 120.570 0.069 0.000 2.363 181 I HA 0.207 4.397 4.170 0.033 0.000 0.292 181 I C 0.781 176.903 176.117 0.008 0.000 1.075 181 I CA -0.240 61.090 61.300 0.050 0.000 1.333 181 I CB 0.391 38.349 38.000 -0.070 0.000 1.415 181 I HN 0.645 nan 8.210 nan 0.000 0.502 182 T N 3.487 118.064 114.554 0.039 0.000 3.401 182 T HA 0.369 4.739 4.350 0.033 0.000 0.341 182 T C -2.459 172.262 174.700 0.035 0.000 1.674 182 T CA -2.109 60.005 62.100 0.023 0.000 1.600 182 T CB 0.272 69.157 68.868 0.029 0.000 0.974 182 T HN 0.145 nan 8.240 nan 0.000 0.672 183 P HA 0.111 nan 4.420 nan 0.000 0.264 183 P C -1.440 175.884 177.300 0.041 0.000 1.183 183 P CA -0.817 62.308 63.100 0.042 0.000 0.763 183 P CB 0.246 31.959 31.700 0.022 0.000 0.807 184 P HA 0.032 nan 4.420 nan 0.000 0.255 184 P C -0.226 177.128 177.300 0.091 0.000 1.357 184 P CA 0.380 63.521 63.100 0.068 0.000 0.839 184 P CB 0.086 31.819 31.700 0.055 0.000 1.356 185 T N -3.286 111.324 114.554 0.094 0.000 2.858 185 T HA 0.802 5.172 4.350 0.033 0.000 0.285 185 T C -1.019 173.775 174.700 0.156 0.000 1.052 185 T CA -0.923 61.251 62.100 0.124 0.000 1.009 185 T CB 2.171 71.097 68.868 0.097 0.000 1.241 185 T HN 0.040 nan 8.240 nan 0.000 0.542 186 A N 0.921 123.859 122.820 0.196 0.000 2.398 186 A HA 0.689 5.029 4.320 0.033 0.000 0.301 186 A C -1.023 176.643 177.584 0.138 0.000 1.041 186 A CA -0.865 51.292 52.037 0.201 0.000 0.711 186 A CB 1.623 20.830 19.000 0.345 0.000 1.240 186 A HN 0.666 nan 8.150 nan 0.000 0.420 187 Q N 0.626 120.474 119.800 0.079 0.000 2.296 187 Q HA 0.485 4.845 4.340 0.033 0.000 0.262 187 Q C -0.395 175.589 176.000 -0.027 0.000 0.981 187 Q CA 0.116 55.934 55.803 0.026 0.000 0.905 187 Q CB 1.323 30.064 28.738 0.004 0.000 1.186 187 Q HN 0.462 nan 8.270 nan 0.000 0.399 188 V N 1.604 121.478 119.914 -0.065 0.000 2.398 188 V HA 0.837 4.977 4.120 0.033 0.000 0.286 188 V C -0.410 175.559 176.094 -0.207 0.000 1.026 188 V CA -0.912 61.258 62.300 -0.216 0.000 0.868 188 V CB 1.396 33.139 31.823 -0.134 0.000 0.982 188 V HN 0.781 nan 8.190 nan 0.000 0.443 189 A N 3.911 126.556 122.820 -0.292 0.000 2.356 189 A HA 1.009 5.349 4.320 0.033 0.000 0.310 189 A C -0.250 177.067 177.584 -0.444 0.000 1.075 189 A CA -0.124 51.740 52.037 -0.288 0.000 0.746 189 A CB 1.678 20.559 19.000 -0.199 0.000 1.221 189 A HN 1.457 nan 8.150 nan 0.000 0.443 190 A N 1.085 123.555 122.820 -0.584 0.000 2.569 190 A HA 0.842 5.182 4.320 0.033 0.000 0.290 190 A C -1.443 175.765 177.584 -0.626 0.000 1.136 190 A CA -0.561 50.965 52.037 -0.851 0.000 0.710 190 A CB 1.494 19.276 19.000 -2.029 0.000 1.303 190 A HN 1.449 nan 8.150 nan 0.000 0.413 191 V N 1.006 120.581 119.914 -0.566 0.000 2.623 191 V HA 0.468 4.608 4.120 0.033 0.000 0.304 191 V C -0.903 174.951 176.094 -0.401 0.000 1.054 191 V CA -0.232 61.836 62.300 -0.386 0.000 0.882 191 V CB 1.467 33.143 31.823 -0.245 0.000 1.002 191 V HN 0.733 nan 8.190 nan 0.000 0.424 192 L N 4.763 125.712 121.223 -0.456 0.000 2.329 192 L HA 0.719 5.079 4.340 0.033 0.000 0.279 192 L C -0.372 176.214 176.870 -0.473 0.000 1.014 192 L CA -0.671 53.836 54.840 -0.554 0.000 0.814 192 L CB 1.927 43.469 42.059 -0.861 0.000 1.257 192 L HN 0.536 nan 8.230 nan 0.000 0.424 193 K N 4.141 124.265 120.400 -0.459 0.000 2.498 193 K HA 0.739 5.079 4.320 0.033 0.000 0.254 193 K C -1.412 175.070 176.600 -0.197 0.000 0.933 193 K CA -0.619 55.536 56.287 -0.220 0.000 0.806 193 K CB 3.186 35.573 32.500 -0.188 0.000 1.301 193 K HN 0.415 nan 8.250 nan 0.000 0.432 194 I N 1.543 122.114 120.570 0.002 0.000 2.686 194 I HA 0.284 4.474 4.170 0.033 0.000 0.295 194 I C -1.077 175.117 176.117 0.129 0.000 1.114 194 I CA -0.688 60.673 61.300 0.102 0.000 1.038 194 I CB 2.537 40.634 38.000 0.161 0.000 1.238 194 I HN 0.516 nan 8.210 nan 0.000 0.420 195 Q N 4.722 124.631 119.800 0.182 0.000 2.305 195 Q HA 0.710 5.070 4.340 0.033 0.000 0.271 195 Q C -2.136 174.023 176.000 0.265 0.000 1.046 195 Q CA -0.571 55.346 55.803 0.190 0.000 0.798 195 Q CB 2.938 31.772 28.738 0.159 0.000 1.286 195 Q HN 0.507 nan 8.270 nan 0.000 0.435 196 V N 3.314 123.389 119.914 0.268 0.000 2.789 196 V HA 0.466 4.606 4.120 0.033 0.000 0.311 196 V C -1.087 175.249 176.094 0.403 0.000 1.073 196 V CA -0.663 61.839 62.300 0.336 0.000 0.921 196 V CB 2.023 34.005 31.823 0.267 0.000 1.009 196 V HN 0.827 nan 8.190 nan 0.000 0.426 197 H N 3.679 122.970 119.070 0.368 0.000 2.744 197 H HA 0.501 5.077 4.556 0.033 0.000 0.339 197 H C -2.199 173.461 175.328 0.554 0.000 1.004 197 H CA -0.523 55.762 56.048 0.393 0.000 1.257 197 H CB 1.802 31.763 29.762 0.332 0.000 1.552 197 H HN 0.717 nan 8.280 nan 0.000 0.522 198 Y N 6.307 126.772 120.300 0.274 0.000 2.364 198 Y HA 0.224 4.794 4.550 0.034 0.000 0.340 198 Y C -1.228 174.723 175.900 0.085 0.000 0.975 198 Y CA -0.695 57.493 58.100 0.146 0.000 1.089 198 Y CB 0.769 39.297 38.460 0.114 0.000 1.192 198 Y HN 0.681 nan 8.280 nan 0.000 0.454 199 Y N 2.164 122.051 120.300 -0.688 0.000 2.809 199 Y HA 0.397 4.967 4.550 0.033 0.000 0.251 199 Y C -0.325 175.291 175.900 -0.473 0.000 1.136 199 Y CA -0.919 56.918 58.100 -0.439 0.000 1.185 199 Y CB -0.394 37.834 38.460 -0.387 0.000 1.260 199 Y HN 0.540 nan 8.280 nan 0.000 0.576 200 E N 3.019 122.643 120.200 -0.960 0.000 2.292 200 E HA -0.010 4.360 4.350 0.033 0.000 0.265 200 E C -0.210 176.152 176.600 -0.397 0.000 1.093 200 E CA 0.453 56.312 56.400 -0.902 0.000 0.922 200 E CB 0.025 29.308 29.700 -0.695 0.000 1.001 200 E HN 0.416 nan 8.360 nan 0.000 0.444 201 D N 2.835 123.030 120.400 -0.340 0.000 2.751 201 D HA -0.206 4.454 4.640 0.033 0.000 0.233 201 D C 0.017 176.303 176.300 -0.023 0.000 1.149 201 D CA 1.358 55.277 54.000 -0.135 0.000 0.682 201 D CB -1.164 39.578 40.800 -0.097 0.000 1.068 201 D HN 0.703 nan 8.370 nan 0.000 0.429 202 G N -0.264 108.539 108.800 0.004 0.000 2.335 202 G HA2 0.389 4.369 3.960 0.033 0.000 0.291 202 G HA3 0.389 4.369 3.960 0.033 0.000 0.291 202 G C -1.706 173.287 174.900 0.154 0.000 1.261 202 G CA -0.307 44.847 45.100 0.090 0.000 0.871 202 G HN 0.179 nan 8.290 nan 0.000 0.491 203 N N -0.513 118.311 118.700 0.205 0.000 2.747 203 N HA 0.481 5.241 4.740 0.033 0.000 0.262 203 N C -1.570 174.112 175.510 0.287 0.000 1.261 203 N CA -0.228 53.003 53.050 0.302 0.000 0.809 203 N CB 1.621 40.246 38.487 0.230 0.000 1.450 203 N HN 0.526 nan 8.380 nan 0.000 0.560 204 V N 3.143 123.281 119.914 0.374 0.000 2.495 204 V HA 0.579 4.719 4.120 0.033 0.000 0.298 204 V C -0.352 175.954 176.094 0.354 0.000 1.031 204 V CA -0.498 61.979 62.300 0.295 0.000 0.871 204 V CB 1.821 33.800 31.823 0.259 0.000 0.988 204 V HN 0.534 nan 8.190 nan 0.000 0.432 205 Q N 3.013 122.952 119.800 0.232 0.000 2.331 205 Q HA 0.562 4.922 4.340 0.033 0.000 0.272 205 Q C -1.492 174.595 176.000 0.144 0.000 1.062 205 Q CA -0.888 55.044 55.803 0.214 0.000 0.806 205 Q CB 3.195 32.016 28.738 0.138 0.000 1.312 205 Q HN 0.620 nan 8.270 nan 0.000 0.431 206 L N 2.444 123.761 121.223 0.157 0.000 2.289 206 L HA 0.548 4.908 4.340 0.033 0.000 0.285 206 L C -1.388 175.545 176.870 0.104 0.000 1.049 206 L CA -0.324 54.582 54.840 0.110 0.000 0.804 206 L CB 1.438 43.580 42.059 0.138 0.000 1.195 206 L HN 0.416 nan 8.230 nan 0.000 0.428 207 V N 4.379 124.334 119.914 0.067 0.000 2.531 207 V HA 0.710 4.850 4.120 0.033 0.000 0.301 207 V C -0.405 175.727 176.094 0.065 0.000 1.034 207 V CA -0.383 61.959 62.300 0.069 0.000 0.865 207 V CB 1.530 33.384 31.823 0.051 0.000 0.995 207 V HN 0.850 nan 8.190 nan 0.000 0.424 208 S N 4.014 119.769 115.700 0.091 0.000 2.540 208 S HA 0.782 5.272 4.470 0.033 0.000 0.275 208 S C -1.328 173.366 174.600 0.155 0.000 1.123 208 S CA -0.557 57.701 58.200 0.097 0.000 0.907 208 S CB 1.472 64.730 63.200 0.096 0.000 1.081 208 S HN 1.117 nan 8.310 nan 0.000 0.476 209 H N 1.623 120.706 119.070 0.022 0.000 3.046 209 H HA 0.582 5.159 4.556 0.034 0.000 0.363 209 H C -1.848 173.394 175.328 -0.142 0.000 1.203 209 H CA -0.797 55.195 56.048 -0.094 0.000 1.169 209 H CB 1.522 31.207 29.762 -0.129 0.000 1.851 209 H HN 0.653 nan 8.280 nan 0.000 0.546 210 K N 2.308 122.520 120.400 -0.313 0.000 2.482 210 K HA 0.244 4.584 4.320 0.033 0.000 0.251 210 K C -1.570 174.866 176.600 -0.273 0.000 0.936 210 K CA -0.665 55.406 56.287 -0.360 0.000 0.791 210 K CB 1.993 34.167 32.500 -0.544 0.000 1.213 210 K HN 0.580 nan 8.250 nan 0.000 0.428 211 D N 3.853 124.146 120.400 -0.178 0.000 2.175 211 D HA 0.355 5.015 4.640 0.033 0.000 0.248 211 D C -0.159 176.015 176.300 -0.210 0.000 1.047 211 D CA -0.178 53.716 54.000 -0.177 0.000 0.883 211 D CB 1.230 41.973 40.800 -0.095 0.000 1.180 211 D HN 0.341 nan 8.370 nan 0.000 0.438 212 I N 1.459 121.863 120.570 -0.278 0.000 2.498 212 I HA 0.255 4.445 4.170 0.033 0.000 0.290 212 I C -0.154 175.838 176.117 -0.207 0.000 1.032 212 I CA -0.585 60.568 61.300 -0.247 0.000 1.073 212 I CB 1.922 39.690 38.000 -0.386 0.000 1.251 212 I HN 0.241 nan 8.210 nan 0.000 0.426 213 Q N 4.561 124.294 119.800 -0.112 0.000 2.337 213 Q HA 0.520 4.880 4.340 0.033 0.000 0.270 213 Q C -1.864 174.120 176.000 -0.026 0.000 1.043 213 Q CA -0.386 55.370 55.803 -0.080 0.000 0.794 213 Q CB 2.636 31.338 28.738 -0.060 0.000 1.281 213 Q HN 0.661 nan 8.270 nan 0.000 0.446 214 D N 0.501 120.896 120.400 -0.009 0.000 2.692 214 D HA 0.526 5.186 4.640 0.033 0.000 0.303 214 D C -1.874 174.454 176.300 0.047 0.000 1.278 214 D CA -0.177 53.848 54.000 0.041 0.000 0.852 214 D CB 2.537 43.393 40.800 0.093 0.000 1.375 214 D HN 0.367 nan 8.370 nan 0.000 0.453 215 S N 0.339 116.085 115.700 0.077 0.000 2.616 215 S HA 0.595 5.085 4.470 0.033 0.000 0.276 215 S C -1.528 173.142 174.600 0.117 0.000 1.159 215 S CA -0.468 57.785 58.200 0.088 0.000 1.000 215 S CB 0.189 63.426 63.200 0.062 0.000 1.117 215 S HN 0.605 nan 8.310 nan 0.000 0.464 216 V N 2.310 122.321 119.914 0.162 0.000 3.078 216 V HA 0.699 4.839 4.120 0.033 0.000 0.311 216 V C -0.672 175.541 176.094 0.199 0.000 1.138 216 V CA -0.981 61.431 62.300 0.188 0.000 1.007 216 V CB 1.909 33.886 31.823 0.256 0.000 1.045 216 V HN 0.746 nan 8.190 nan 0.000 0.432 217 Q N 1.494 121.389 119.800 0.158 0.000 2.352 217 Q HA 0.485 4.845 4.340 0.033 0.000 0.260 217 Q C -0.203 175.891 176.000 0.156 0.000 0.976 217 Q CA 0.072 55.955 55.803 0.132 0.000 0.881 217 Q CB 1.759 30.548 28.738 0.085 0.000 1.235 217 Q HN 1.225 nan 8.270 nan 0.000 0.419 218 V N -0.680 119.326 119.914 0.152 0.000 2.680 218 V HA 0.792 4.932 4.120 0.033 0.000 0.309 218 V C 0.095 176.268 176.094 0.132 0.000 1.052 218 V CA -0.203 62.197 62.300 0.166 0.000 0.908 218 V CB 1.889 33.880 31.823 0.279 0.000 1.001 218 V HN 0.945 nan 8.190 nan 0.000 0.431 219 S N 2.924 118.685 115.700 0.101 0.000 3.756 219 S HA 0.504 4.994 4.470 0.033 0.000 0.183 219 S C 0.714 175.361 174.600 0.078 0.000 1.093 219 S CA 0.314 58.556 58.200 0.070 0.000 1.303 219 S CB 0.161 63.359 63.200 -0.004 0.000 1.593 219 S HN 1.799 nan 8.310 nan 0.000 0.841 220 S N 2.065 117.712 115.700 -0.088 0.000 2.669 220 S HA 0.375 4.865 4.470 0.033 0.000 0.270 220 S C 0.636 174.843 174.600 -0.654 0.000 1.225 220 S CA 0.169 58.244 58.200 -0.208 0.000 0.991 220 S CB 0.640 63.732 63.200 -0.180 0.000 0.987 220 S HN 0.662 nan 8.310 nan 0.000 0.552 221 D N 1.137 120.948 120.400 -0.982 0.000 2.084 221 D HA -0.196 4.464 4.640 0.033 0.000 0.194 221 D C 2.081 177.850 176.300 -0.884 0.000 0.990 221 D CA 1.904 54.952 54.000 -1.587 0.000 0.826 221 D CB -1.457 38.419 40.800 -1.540 0.000 0.971 221 D HN 0.549 nan 8.370 nan 0.000 0.453 222 V N -1.328 118.260 119.914 -0.542 0.000 2.427 222 V HA -0.216 3.924 4.120 0.033 0.000 0.248 222 V C 2.545 178.431 176.094 -0.347 0.000 1.051 222 V CA 1.940 64.018 62.300 -0.370 0.000 1.048 222 V CB -1.241 30.436 31.823 -0.243 0.000 0.666 222 V HN 0.120 nan 8.190 nan 0.000 0.456 223 Q N 0.772 120.370 119.800 -0.336 0.000 2.083 223 Q HA -0.110 4.250 4.340 0.033 0.000 0.198 223 Q C 2.389 178.183 176.000 -0.343 0.000 0.969 223 Q CA 2.448 58.090 55.803 -0.268 0.000 0.838 223 Q CB -0.844 27.778 28.738 -0.192 0.000 0.900 223 Q HN 0.659 nan 8.270 nan 0.000 0.436 224 T N -0.697 113.564 114.554 -0.489 0.000 2.867 224 T HA -0.026 4.344 4.350 0.033 0.000 0.268 224 T C 1.579 175.701 174.700 -0.963 0.000 1.057 224 T CA 1.229 62.921 62.100 -0.681 0.000 1.136 224 T CB -0.393 68.054 68.868 -0.702 0.000 0.874 224 T HN 0.434 nan 8.240 nan 0.000 0.466 225 A N 1.640 124.014 122.820 -0.743 0.000 1.883 225 A HA -0.142 4.198 4.320 0.033 0.000 0.217 225 A C 2.268 179.650 177.584 -0.338 0.000 1.186 225 A CA 1.937 53.658 52.037 -0.527 0.000 0.624 225 A CB -0.533 18.250 19.000 -0.361 0.000 0.822 225 A HN 0.604 nan 8.150 nan 0.000 0.444 226 K N -0.542 119.694 120.400 -0.275 0.000 2.032 226 K HA -0.176 4.164 4.320 0.033 0.000 0.209 226 K C 1.999 178.516 176.600 -0.138 0.000 1.048 226 K CA 1.492 57.677 56.287 -0.169 0.000 0.927 226 K CB -0.236 32.182 32.500 -0.136 0.000 0.712 226 K HN 0.410 nan 8.250 nan 0.000 0.441 227 E N 0.616 120.718 120.200 -0.162 0.000 2.058 227 E HA -0.149 4.221 4.350 0.033 0.000 0.194 227 E C 2.013 178.660 176.600 0.078 0.000 0.997 227 E CA 1.260 57.629 56.400 -0.052 0.000 0.801 227 E CB -0.364 29.306 29.700 -0.050 0.000 0.746 227 E HN 0.386 nan 8.360 nan 0.000 0.450 228 F N 0.218 120.043 119.950 -0.209 0.000 2.126 228 F HA -0.231 4.315 4.527 0.031 0.000 0.299 228 F C 2.349 177.965 175.800 -0.307 0.000 1.096 228 F CA 0.092 57.901 58.000 -0.317 0.000 1.255 228 F CB -0.200 38.325 39.000 -0.791 0.000 0.997 228 F HN 0.048 nan 8.300 nan 0.000 0.479 229 I N 0.608 121.107 120.570 -0.119 0.000 2.315 229 I HA -0.250 3.940 4.170 0.033 0.000 0.248 229 I C 2.103 178.035 176.117 -0.309 0.000 1.117 229 I CA 1.394 62.514 61.300 -0.300 0.000 1.404 229 I CB -0.712 37.157 38.000 -0.218 0.000 1.071 229 I HN -0.024 nan 8.210 nan 0.000 0.419 230 K N 0.093 120.409 120.400 -0.141 0.000 2.057 230 K HA -0.112 4.228 4.320 0.033 0.000 0.207 230 K C 2.165 178.710 176.600 -0.091 0.000 1.049 230 K CA 1.409 57.646 56.287 -0.083 0.000 0.931 230 K CB -0.268 32.219 32.500 -0.020 0.000 0.714 230 K HN 0.270 nan 8.250 nan 0.000 0.440 231 I N 1.058 121.586 120.570 -0.071 0.000 2.226 231 I HA -0.294 3.896 4.170 0.033 0.000 0.245 231 I C 2.228 178.203 176.117 -0.236 0.000 1.100 231 I CA 1.257 62.529 61.300 -0.048 0.000 1.374 231 I CB -0.222 37.823 38.000 0.074 0.000 1.057 231 I HN 0.118 nan 8.210 nan 0.000 0.413 232 I N 0.389 120.613 120.570 -0.578 0.000 2.179 232 I HA -0.312 3.878 4.170 0.033 0.000 0.242 232 I C 2.639 178.508 176.117 -0.414 0.000 1.088 232 I CA 1.558 62.273 61.300 -0.974 0.000 1.357 232 I CB -0.436 36.814 38.000 -1.251 0.000 1.051 232 I HN 0.309 nan 8.210 nan 0.000 0.409 233 E N 1.432 121.375 120.200 -0.429 0.000 2.038 233 E HA -0.267 4.103 4.350 0.033 0.000 0.195 233 E C 1.886 178.515 176.600 0.049 0.000 1.000 233 E CA 1.924 58.257 56.400 -0.112 0.000 0.803 233 E CB -0.101 29.572 29.700 -0.044 0.000 0.750 233 E HN 0.528 nan 8.360 nan 0.000 0.448 234 N N -0.241 118.480 118.700 0.034 0.000 2.120 234 N HA -0.173 4.587 4.740 0.033 0.000 0.188 234 N C 1.834 177.442 175.510 0.163 0.000 1.024 234 N CA 0.999 54.107 53.050 0.097 0.000 0.852 234 N CB -0.148 38.388 38.487 0.081 0.000 1.003 234 N HN 0.196 nan 8.380 nan 0.000 0.424 235 A N 1.321 124.266 122.820 0.209 0.000 1.897 235 A HA -0.106 4.234 4.320 0.033 0.000 0.215 235 A C 1.935 179.762 177.584 0.405 0.000 1.181 235 A CA 1.107 53.336 52.037 0.321 0.000 0.620 235 A CB -0.270 19.022 19.000 0.486 0.000 0.821 235 A HN 0.251 nan 8.150 nan 0.000 0.443 236 E N 0.034 120.511 120.200 0.462 0.000 2.106 236 E HA -0.157 4.213 4.350 0.033 0.000 0.192 236 E C 1.647 178.519 176.600 0.455 0.000 0.984 236 E CA 0.969 57.740 56.400 0.618 0.000 0.806 236 E CB -0.210 29.900 29.700 0.684 0.000 0.750 236 E HN 0.498 nan 8.360 nan 0.000 0.458 237 N N 1.220 120.088 118.700 0.280 0.000 2.120 237 N HA -0.199 4.561 4.740 0.033 0.000 0.188 237 N C 1.726 177.359 175.510 0.205 0.000 1.024 237 N CA 1.089 54.257 53.050 0.196 0.000 0.852 237 N CB -0.222 38.354 38.487 0.148 0.000 1.003 237 N HN 0.308 nan 8.380 nan 0.000 0.424 238 E N -0.530 119.806 120.200 0.228 0.000 2.072 238 E HA -0.212 4.158 4.350 0.033 0.000 0.191 238 E C 1.862 178.614 176.600 0.253 0.000 0.985 238 E CA 0.654 57.175 56.400 0.201 0.000 0.801 238 E CB -0.188 29.623 29.700 0.185 0.000 0.750 238 E HN 0.371 nan 8.360 nan 0.000 0.452 239 Y N 1.654 122.063 120.300 0.182 0.000 2.145 239 Y HA -0.248 4.320 4.550 0.030 0.000 0.286 239 Y C 2.316 178.336 175.900 0.202 0.000 1.145 239 Y CA 2.338 60.546 58.100 0.180 0.000 1.148 239 Y CB -0.591 38.004 38.460 0.225 0.000 0.981 239 Y HN 0.108 nan 8.280 nan 0.000 0.507 240 Q N -0.835 119.067 119.800 0.170 0.000 2.124 240 Q HA -0.168 4.192 4.340 0.033 0.000 0.202 240 Q C 1.953 177.971 176.000 0.029 0.000 0.977 240 Q CA 2.223 58.053 55.803 0.045 0.000 0.850 240 Q CB -0.134 28.677 28.738 0.123 0.000 0.901 240 Q HN 0.505 nan 8.270 nan 0.000 0.429 241 T N 0.482 115.079 114.554 0.072 0.000 2.708 241 T HA -0.123 4.247 4.350 0.033 0.000 0.266 241 T C 1.776 176.507 174.700 0.051 0.000 1.037 241 T CA 1.300 63.435 62.100 0.058 0.000 1.146 241 T CB -0.396 68.514 68.868 0.069 0.000 0.865 241 T HN 0.473 nan 8.240 nan 0.000 0.435 242 A N 0.892 123.748 122.820 0.061 0.000 1.933 242 A HA -0.018 4.322 4.320 0.033 0.000 0.218 242 A C 2.276 179.870 177.584 0.016 0.000 1.175 242 A CA 1.151 53.219 52.037 0.051 0.000 0.628 242 A CB -0.797 18.252 19.000 0.082 0.000 0.814 242 A HN 0.522 nan 8.150 nan 0.000 0.444 243 I N -0.616 119.935 120.570 -0.033 0.000 2.179 243 I HA -0.234 3.956 4.170 0.033 0.000 0.242 243 I C 2.711 178.901 176.117 0.121 0.000 1.088 243 I CA 1.515 62.793 61.300 -0.036 0.000 1.357 243 I CB -0.222 37.706 38.000 -0.120 0.000 1.051 243 I HN 0.228 nan 8.210 nan 0.000 0.409 244 S N 0.018 115.795 115.700 0.129 0.000 2.382 244 S HA -0.195 4.295 4.470 0.033 0.000 0.228 244 S C 1.837 176.515 174.600 0.130 0.000 1.027 244 S CA 1.298 59.592 58.200 0.157 0.000 0.991 244 S CB -0.232 63.000 63.200 0.052 0.000 0.823 244 S HN 0.450 nan 8.310 nan 0.000 0.469 245 E N 1.119 121.365 120.200 0.077 0.000 2.047 245 E HA -0.101 4.269 4.350 0.033 0.000 0.191 245 E C 1.887 178.518 176.600 0.051 0.000 0.987 245 E CA 0.911 57.345 56.400 0.057 0.000 0.799 245 E CB -0.158 29.566 29.700 0.040 0.000 0.752 245 E HN 0.319 nan 8.360 nan 0.000 0.449 246 N N 0.358 119.072 118.700 0.025 0.000 2.104 246 N HA -0.179 4.581 4.740 0.033 0.000 0.190 246 N C 1.583 177.075 175.510 -0.029 0.000 1.024 246 N CA 1.141 54.173 53.050 -0.030 0.000 0.853 246 N CB -0.453 37.970 38.487 -0.106 0.000 1.008 246 N HN 0.268 nan 8.380 nan 0.000 0.424 247 Y N 0.982 121.266 120.300 -0.027 0.000 2.128 247 Y HA -0.251 4.315 4.550 0.028 0.000 0.284 247 Y C 2.700 178.583 175.900 -0.028 0.000 1.154 247 Y CA 1.487 59.565 58.100 -0.037 0.000 1.149 247 Y CB -0.141 38.289 38.460 -0.050 0.000 0.976 247 Y HN 0.085 nan 8.280 nan 0.000 0.505 248 Q N -0.121 119.772 119.800 0.155 0.000 2.050 248 Q HA -0.157 4.203 4.340 0.033 0.000 0.202 248 Q C 2.131 178.171 176.000 0.066 0.000 0.980 248 Q CA 2.542 58.397 55.803 0.086 0.000 0.840 248 Q CB -0.574 28.198 28.738 0.058 0.000 0.898 248 Q HN 0.355 nan 8.270 nan 0.000 0.424 249 T N 0.316 114.901 114.554 0.051 0.000 2.708 249 T HA -0.143 4.227 4.350 0.033 0.000 0.266 249 T C 1.761 176.488 174.700 0.044 0.000 1.037 249 T CA 1.669 63.792 62.100 0.038 0.000 1.146 249 T CB -0.227 68.654 68.868 0.022 0.000 0.865 249 T HN 0.298 nan 8.240 nan 0.000 0.435 250 M N 0.974 120.593 119.600 0.032 0.000 2.149 250 M HA -0.120 4.380 4.480 0.033 0.000 0.261 250 M C 2.685 179.043 176.300 0.096 0.000 1.064 250 M CA 1.307 56.629 55.300 0.038 0.000 1.102 250 M CB -0.427 32.160 32.600 -0.021 0.000 1.369 250 M HN 0.234 nan 8.290 nan 0.000 0.408 251 S N 0.163 115.919 115.700 0.094 0.000 2.345 251 S HA -0.136 4.354 4.470 0.033 0.000 0.219 251 S C 1.495 176.192 174.600 0.161 0.000 1.031 251 S CA 1.340 59.615 58.200 0.124 0.000 0.984 251 S CB -0.169 63.076 63.200 0.075 0.000 0.874 251 S HN 0.371 nan 8.310 nan 0.000 0.451 252 D N 0.204 120.665 120.400 0.102 0.000 2.183 252 D HA 0.035 4.695 4.640 0.033 0.000 0.203 252 D C 1.770 178.112 176.300 0.070 0.000 0.969 252 D CA 1.195 55.243 54.000 0.079 0.000 0.842 252 D CB -0.277 40.555 40.800 0.053 0.000 0.957 252 D HN 0.427 nan 8.370 nan 0.000 0.484 253 T N -0.568 114.029 114.554 0.070 0.000 3.252 253 T HA 0.008 4.378 4.350 0.033 0.000 0.233 253 T C 2.000 176.736 174.700 0.060 0.000 0.975 253 T CA 0.915 63.046 62.100 0.051 0.000 1.318 253 T CB -0.458 68.432 68.868 0.037 0.000 1.014 253 T HN -0.020 nan 8.240 nan 0.000 0.418 254 T N 2.370 116.971 114.554 0.078 0.000 2.737 254 T HA -0.008 4.362 4.350 0.033 0.000 0.265 254 T C 1.649 176.423 174.700 0.124 0.000 1.038 254 T CA 1.016 63.165 62.100 0.080 0.000 1.144 254 T CB -0.518 68.397 68.868 0.078 0.000 0.866 254 T HN 0.205 nan 8.240 nan 0.000 0.434 255 F N 2.473 122.427 119.950 0.006 0.000 2.102 255 F HA -0.042 4.506 4.527 0.034 0.000 0.298 255 F C 2.123 177.927 175.800 0.008 0.000 1.105 255 F CA 1.176 59.181 58.000 0.009 0.000 1.239 255 F CB -0.302 38.706 39.000 0.014 0.000 0.991 255 F HN 0.002 nan 8.300 nan 0.000 0.474 256 K N 0.021 120.403 120.400 -0.029 0.000 2.097 256 K HA -0.119 4.221 4.320 0.033 0.000 0.206 256 K C 2.193 178.714 176.600 -0.131 0.000 1.049 256 K CA 1.290 57.503 56.287 -0.125 0.000 0.933 256 K CB -0.604 31.889 32.500 -0.012 0.000 0.717 256 K HN 0.325 nan 8.250 nan 0.000 0.442 257 A N 1.180 123.959 122.820 -0.067 0.000 2.119 257 A HA -0.034 4.306 4.320 0.033 0.000 0.217 257 A C 2.020 179.557 177.584 -0.078 0.000 1.153 257 A CA 0.856 52.858 52.037 -0.057 0.000 0.692 257 A CB -0.393 18.595 19.000 -0.021 0.000 0.799 257 A HN 0.138 nan 8.150 nan 0.000 0.458 258 L N -1.746 119.408 121.223 -0.115 0.000 2.095 258 L HA 0.074 4.434 4.340 0.033 0.000 0.204 258 L C 1.444 178.233 176.870 -0.136 0.000 1.080 258 L CA 0.810 55.588 54.840 -0.102 0.000 0.759 258 L CB 0.019 42.032 42.059 -0.076 0.000 0.914 258 L HN 0.390 nan 8.230 nan 0.000 0.439 259 R N -0.513 119.851 120.500 -0.227 0.000 2.566 259 R HA 0.320 4.680 4.340 0.033 0.000 0.271 259 R C -0.846 175.334 176.300 -0.200 0.000 1.071 259 R CA -0.695 55.295 56.100 -0.183 0.000 0.915 259 R CB 1.571 31.767 30.300 -0.175 0.000 1.228 259 R HN -0.014 nan 8.270 nan 0.000 0.449 260 R N 1.895 122.321 120.500 -0.123 0.000 2.738 260 R HA 0.012 4.372 4.340 0.033 0.000 0.268 260 R C 0.934 177.180 176.300 -0.091 0.000 1.062 260 R CA 0.097 56.138 56.100 -0.098 0.000 1.158 260 R CB 0.611 30.873 30.300 -0.064 0.000 1.046 260 R HN 0.653 nan 8.270 nan 0.000 0.493 261 Q N 0.412 120.172 119.800 -0.066 0.000 2.083 261 Q HA 0.037 4.397 4.340 0.033 0.000 0.198 261 Q C 0.277 176.265 176.000 -0.020 0.000 0.969 261 Q CA 1.007 56.789 55.803 -0.036 0.000 0.838 261 Q CB 0.220 28.947 28.738 -0.017 0.000 0.900 261 Q HN 0.407 nan 8.270 nan 0.000 0.436 262 L N -0.637 120.571 121.223 -0.024 0.000 2.479 262 L HA 0.442 4.802 4.340 0.033 0.000 0.255 262 L C -2.544 174.307 176.870 -0.031 0.000 1.026 262 L CA -2.464 52.364 54.840 -0.020 0.000 0.842 262 L CB 2.136 44.188 42.059 -0.012 0.000 1.444 262 L HN -0.177 nan 8.230 nan 0.000 0.409 263 P HA 0.028 nan 4.420 nan 0.000 0.272 263 P C 0.940 178.217 177.300 -0.038 0.000 1.240 263 P CA -0.520 62.552 63.100 -0.046 0.000 0.791 263 P CB 0.526 32.188 31.700 -0.063 0.000 0.978 264 V N -0.991 118.900 119.914 -0.038 0.000 2.527 264 V HA -0.278 3.862 4.120 0.033 0.000 0.255 264 V C 1.672 177.749 176.094 -0.029 0.000 1.081 264 V CA 2.549 64.830 62.300 -0.031 0.000 1.092 264 V CB -2.603 29.201 31.823 -0.031 0.000 0.673 264 V HN 0.703 nan 8.190 nan 0.000 0.470 265 T N -2.272 112.262 114.554 -0.034 0.000 3.051 265 T HA -0.068 4.302 4.350 0.033 0.000 0.269 265 T C 1.243 175.929 174.700 -0.023 0.000 1.127 265 T CA 0.823 62.905 62.100 -0.031 0.000 1.107 265 T CB -0.597 68.247 68.868 -0.040 0.000 0.898 265 T HN 0.662 nan 8.240 nan 0.000 0.517 266 R N 0.995 121.482 120.500 -0.022 0.000 3.770 266 R HA -0.144 4.216 4.340 0.033 0.000 0.305 266 R C -0.055 176.238 176.300 -0.011 0.000 1.184 266 R CA 1.008 57.100 56.100 -0.014 0.000 0.823 266 R CB -2.992 27.302 30.300 -0.011 0.000 1.285 266 R HN 0.801 nan 8.270 nan 0.000 0.499 267 T N -3.353 111.192 114.554 -0.015 0.000 2.896 267 T HA 0.551 4.921 4.350 0.033 0.000 0.297 267 T C -0.093 174.599 174.700 -0.012 0.000 1.108 267 T CA -1.287 60.808 62.100 -0.009 0.000 1.004 267 T CB 2.523 71.385 68.868 -0.010 0.000 1.159 267 T HN 0.090 nan 8.240 nan 0.000 0.499 268 K N 0.862 121.266 120.400 0.006 0.000 2.230 268 K HA 0.385 4.725 4.320 0.033 0.000 0.253 268 K C 0.314 176.899 176.600 -0.025 0.000 1.008 268 K CA -0.497 55.800 56.287 0.017 0.000 0.910 268 K CB 0.296 32.836 32.500 0.067 0.000 0.994 268 K HN 0.499 nan 8.250 nan 0.000 0.495 269 I N 1.559 122.083 120.570 -0.077 0.000 2.815 269 I HA -0.128 4.062 4.170 0.033 0.000 0.291 269 I C 0.593 176.577 176.117 -0.222 0.000 1.209 269 I CA 0.318 61.446 61.300 -0.287 0.000 1.431 269 I CB 0.208 37.790 38.000 -0.697 0.000 1.351 269 I HN 0.517 nan 8.210 nan 0.000 0.585 270 D N 5.952 126.224 120.400 -0.213 0.000 2.393 270 D HA 0.033 4.693 4.640 0.033 0.000 0.232 270 D C 0.445 176.664 176.300 -0.135 0.000 1.192 270 D CA -0.185 53.761 54.000 -0.091 0.000 0.882 270 D CB 0.458 41.223 40.800 -0.057 0.000 1.038 270 D HN 0.363 nan 8.370 nan 0.000 0.499 271 W N 2.814 124.113 121.300 -0.001 0.000 2.465 271 W HA -0.047 4.633 4.660 0.033 0.000 0.268 271 W C 1.868 178.387 176.519 -0.001 0.000 1.242 271 W CA -0.084 57.261 57.345 -0.001 0.000 1.248 271 W CB 0.034 29.494 29.460 -0.000 0.000 1.118 271 W HN 0.404 nan 8.180 nan 0.000 0.587 272 N N 0.285 119.083 118.700 0.162 0.000 2.270 272 N HA -0.094 4.666 4.740 0.033 0.000 0.181 272 N C 1.363 176.899 175.510 0.043 0.000 1.016 272 N CA 1.151 54.259 53.050 0.096 0.000 0.870 272 N CB -0.389 38.142 38.487 0.073 0.000 0.979 272 N HN 0.272 nan 8.380 nan 0.000 0.431 273 K N 0.531 120.932 120.400 0.003 0.000 2.228 273 K HA 0.139 4.479 4.320 0.033 0.000 0.202 273 K C 1.869 178.437 176.600 -0.053 0.000 1.051 273 K CA 0.262 56.532 56.287 -0.029 0.000 0.960 273 K CB 0.249 32.721 32.500 -0.046 0.000 0.743 273 K HN 0.099 nan 8.250 nan 0.000 0.458 274 I N 1.247 121.763 120.570 -0.091 0.000 2.226 274 I HA -0.260 3.930 4.170 0.033 0.000 0.245 274 I C 2.093 178.203 176.117 -0.013 0.000 1.100 274 I CA 1.514 62.747 61.300 -0.111 0.000 1.374 274 I CB -0.405 37.440 38.000 -0.259 0.000 1.057 274 I HN 0.199 nan 8.210 nan 0.000 0.413 275 L N 0.330 121.580 121.223 0.045 0.000 2.217 275 L HA -0.085 4.275 4.340 0.033 0.000 0.211 275 L C 1.718 178.610 176.870 0.037 0.000 1.107 275 L CA 0.221 55.101 54.840 0.067 0.000 0.783 275 L CB -0.402 41.717 42.059 0.100 0.000 0.919 275 L HN 0.293 nan 8.230 nan 0.000 0.442 276 S N 0.000 115.713 115.700 0.022 0.000 2.498 276 S HA 0.000 4.490 4.470 0.033 0.000 0.327 276 S CA 0.000 58.208 58.200 0.013 0.000 1.107 276 S CB 0.000 63.206 63.200 0.009 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517