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 3aae_1_G 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 0.000 176.290 176.300 -0.017 0.000 0.893 7 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 7 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 8 V N 1.821 121.723 119.914 -0.020 0.000 2.531 8 V HA 0.282 4.402 4.120 0.000 0.000 0.301 8 V C 0.585 176.662 176.094 -0.029 0.000 1.034 8 V CA -0.956 61.328 62.300 -0.026 0.000 0.865 8 V CB 1.912 33.716 31.823 -0.032 0.000 0.995 8 V HN 0.350 nan 8.190 nan 0.000 0.424 9 S N 1.880 117.562 115.700 -0.030 0.000 2.558 9 S HA -0.009 4.461 4.470 0.000 0.000 0.291 9 S C 0.711 175.290 174.600 -0.035 0.000 1.306 9 S CA -0.109 58.073 58.200 -0.029 0.000 1.056 9 S CB 0.482 63.665 63.200 -0.029 0.000 0.836 9 S HN 0.719 nan 8.310 nan 0.000 0.504 10 D N 1.176 121.558 120.400 -0.029 0.000 2.265 10 D HA -0.109 4.531 4.640 0.000 0.000 0.208 10 D C 1.698 177.976 176.300 -0.036 0.000 0.977 10 D CA 1.286 55.267 54.000 -0.031 0.000 0.871 10 D CB -0.176 40.611 40.800 -0.022 0.000 0.925 10 D HN 0.884 nan 8.370 nan 0.000 0.485 11 E N 0.492 120.670 120.200 -0.036 0.000 2.107 11 E HA -0.200 4.150 4.350 0.000 0.000 0.191 11 E C 1.777 178.344 176.600 -0.055 0.000 0.982 11 E CA 0.812 57.188 56.400 -0.040 0.000 0.809 11 E CB 0.189 29.868 29.700 -0.035 0.000 0.756 11 E HN 0.169 nan 8.360 nan 0.000 0.459 12 E N 1.015 121.180 120.200 -0.058 0.000 2.047 12 E HA -0.162 4.188 4.350 0.000 0.000 0.191 12 E C 1.966 178.507 176.600 -0.099 0.000 0.987 12 E CA 1.427 57.782 56.400 -0.075 0.000 0.799 12 E CB 0.058 29.719 29.700 -0.066 0.000 0.752 12 E HN 0.091 nan 8.360 nan 0.000 0.449 13 K N -0.115 120.233 120.400 -0.086 0.000 2.074 13 K HA -0.145 4.175 4.320 0.000 0.000 0.209 13 K C 2.174 178.701 176.600 -0.121 0.000 1.048 13 K CA 1.379 57.605 56.287 -0.101 0.000 0.926 13 K CB -0.358 32.101 32.500 -0.068 0.000 0.713 13 K HN 0.120 nan 8.250 nan 0.000 0.444 14 V N 1.524 121.382 119.914 -0.094 0.000 2.548 14 V HA -0.194 3.926 4.120 0.000 0.000 0.249 14 V C 2.410 178.428 176.094 -0.126 0.000 1.055 14 V CA 1.371 63.616 62.300 -0.091 0.000 1.065 14 V CB -0.344 31.449 31.823 -0.050 0.000 0.681 14 V HN 0.283 nan 8.190 nan 0.000 0.462 15 R N -0.169 120.254 120.500 -0.129 0.000 2.083 15 R HA -0.151 4.189 4.340 0.000 0.000 0.237 15 R C 2.206 178.367 176.300 -0.232 0.000 1.137 15 R CA 2.332 58.344 56.100 -0.147 0.000 0.951 15 R CB -0.406 29.821 30.300 -0.122 0.000 0.851 15 R HN 0.552 nan 8.270 nan 0.000 0.434 16 I N 0.722 121.111 120.570 -0.301 0.000 2.226 16 I HA -0.245 3.925 4.170 0.000 0.000 0.245 16 I C 2.611 178.313 176.117 -0.692 0.000 1.100 16 I CA 1.309 62.284 61.300 -0.541 0.000 1.374 16 I CB -0.404 37.272 38.000 -0.539 0.000 1.057 16 I HN 0.276 nan 8.210 nan 0.000 0.413 17 A N 0.713 123.288 122.820 -0.408 0.000 1.933 17 A HA -0.170 4.150 4.320 0.000 0.000 0.218 17 A C 2.524 179.994 177.584 -0.190 0.000 1.175 17 A CA 1.913 53.798 52.037 -0.253 0.000 0.628 17 A CB -0.766 18.151 19.000 -0.138 0.000 0.814 17 A HN 0.444 nan 8.150 nan 0.000 0.444 18 A N -0.284 122.418 122.820 -0.198 0.000 1.873 18 A HA -0.134 4.186 4.320 0.000 0.000 0.215 18 A C 2.128 179.624 177.584 -0.146 0.000 1.186 18 A CA 1.895 53.837 52.037 -0.159 0.000 0.616 18 A CB -0.513 18.413 19.000 -0.122 0.000 0.823 18 A HN 0.526 nan 8.150 nan 0.000 0.442 19 K N -1.318 118.948 120.400 -0.224 0.000 2.044 19 K HA -0.205 4.115 4.320 0.000 0.000 0.210 19 K C 1.731 178.200 176.600 -0.219 0.000 1.049 19 K CA 1.971 58.080 56.287 -0.298 0.000 0.927 19 K CB -0.372 31.907 32.500 -0.368 0.000 0.713 19 K HN 0.343 nan 8.250 nan 0.000 0.443 20 F N 1.258 121.078 119.950 -0.217 0.000 2.095 20 F HA -0.179 4.349 4.527 0.000 0.000 0.298 20 F C 2.200 177.940 175.800 -0.100 0.000 1.104 20 F CA 0.927 58.835 58.000 -0.153 0.000 1.232 20 F CB -0.819 38.105 39.000 -0.126 0.000 0.987 20 F HN 0.039 nan 8.300 nan 0.000 0.475 21 I N -0.158 120.457 120.570 0.075 0.000 2.179 21 I HA -0.303 3.867 4.170 0.000 0.000 0.242 21 I C 2.396 178.594 176.117 0.135 0.000 1.088 21 I CA 1.896 63.184 61.300 -0.020 0.000 1.357 21 I CB -1.070 36.858 38.000 -0.119 0.000 1.051 21 I HN 0.162 nan 8.210 nan 0.000 0.409 22 T N -2.286 112.387 114.554 0.197 0.000 2.849 22 T HA -0.242 4.108 4.350 0.000 0.000 0.270 22 T C 1.424 176.459 174.700 0.558 0.000 1.066 22 T CA 1.445 63.785 62.100 0.400 0.000 1.130 22 T CB -0.736 68.304 68.868 0.285 0.000 0.864 22 T HN 0.514 nan 8.240 nan 0.000 0.481 23 H N 0.912 120.108 119.070 0.210 0.000 2.517 23 H HA 0.593 5.149 4.556 0.000 0.000 0.282 23 H C 0.986 176.401 175.328 0.144 0.000 1.023 23 H CA -0.583 55.560 56.048 0.157 0.000 1.169 23 H CB 0.097 29.927 29.762 0.112 0.000 1.454 23 H HN 0.445 nan 8.280 nan 0.000 0.556 24 A N 3.323 126.335 122.820 0.320 0.000 2.524 24 A HA 0.119 4.439 4.320 0.000 0.000 0.250 24 A C -1.896 175.854 177.584 0.277 0.000 1.078 24 A CA -1.116 51.038 52.037 0.195 0.000 0.761 24 A CB -0.004 19.031 19.000 0.057 0.000 1.012 24 A HN 0.148 nan 8.150 nan 0.000 0.500 25 P HA 0.143 nan 4.420 nan 0.000 0.268 25 P C -2.685 174.749 177.300 0.222 0.000 1.208 25 P CA -1.090 62.068 63.100 0.095 0.000 0.777 25 P CB -0.553 31.091 31.700 -0.093 0.000 0.875 26 P HA 0.024 nan 4.420 nan 0.000 0.265 26 P C 0.942 178.294 177.300 0.087 0.000 1.193 26 P CA 1.282 64.571 63.100 0.315 0.000 0.765 26 P CB -0.228 31.742 31.700 0.450 0.000 0.823 27 G N 2.435 111.055 108.800 -0.299 0.000 2.249 27 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 27 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 27 G C 0.276 174.937 174.900 -0.399 0.000 1.036 27 G CA 0.080 44.550 45.100 -1.051 0.000 0.824 27 G HN 0.652 nan 8.290 nan 0.000 0.504 28 E N -1.846 118.302 120.200 -0.087 0.000 2.948 28 E HA 0.215 4.565 4.350 0.000 0.000 0.186 28 E C 1.152 177.755 176.600 0.006 0.000 0.951 28 E CA -0.577 55.805 56.400 -0.030 0.000 1.308 28 E CB 0.188 29.879 29.700 -0.015 0.000 1.037 28 E HN 0.330 nan 8.360 nan 0.000 0.469 29 F N 2.190 122.076 119.950 -0.107 0.000 2.075 29 F HA -0.216 4.311 4.527 0.000 0.000 0.297 29 F C 1.700 177.459 175.800 -0.068 0.000 1.113 29 F CA 1.898 59.778 58.000 -0.201 0.000 1.218 29 F CB 0.049 38.842 39.000 -0.345 0.000 0.984 29 F HN 0.001 nan 8.300 nan 0.000 0.472 30 N N 0.925 119.700 118.700 0.124 0.000 2.011 30 N HA -0.243 4.497 4.740 0.000 0.000 0.199 30 N C 1.626 177.152 175.510 0.026 0.000 1.047 30 N CA 2.137 55.250 53.050 0.105 0.000 0.863 30 N CB -0.885 37.672 38.487 0.117 0.000 1.056 30 N HN 0.356 nan 8.380 nan 0.000 0.427 31 E N 0.233 120.427 120.200 -0.011 0.000 2.097 31 E HA -0.112 4.238 4.350 0.000 0.000 0.196 31 E C 2.088 178.635 176.600 -0.088 0.000 1.000 31 E CA 0.789 57.168 56.400 -0.036 0.000 0.804 31 E CB -0.427 29.251 29.700 -0.036 0.000 0.740 31 E HN 0.118 nan 8.360 nan 0.000 0.454 32 V N 0.463 120.291 119.914 -0.143 0.000 2.358 32 V HA -0.212 3.908 4.120 0.000 0.000 0.246 32 V C 1.914 177.892 176.094 -0.192 0.000 1.047 32 V CA 1.720 63.910 62.300 -0.183 0.000 1.035 32 V CB -0.502 31.198 31.823 -0.205 0.000 0.658 32 V HN 0.243 nan 8.190 nan 0.000 0.452 33 F N 1.925 121.617 119.950 -0.430 0.000 2.069 33 F HA -0.249 4.278 4.527 0.000 0.000 0.298 33 F C 2.140 177.848 175.800 -0.153 0.000 1.113 33 F CA 2.391 60.174 58.000 -0.362 0.000 1.214 33 F CB -0.724 37.987 39.000 -0.482 0.000 0.978 33 F HN 0.218 nan 8.300 nan 0.000 0.474 34 N N 0.169 118.758 118.700 -0.186 0.000 2.061 34 N HA -0.246 4.494 4.740 0.000 0.000 0.193 34 N C 1.450 176.819 175.510 -0.235 0.000 1.030 34 N CA 1.612 54.525 53.050 -0.229 0.000 0.856 34 N CB -0.331 38.129 38.487 -0.045 0.000 1.023 34 N HN 0.305 nan 8.380 nan 0.000 0.424 35 D N 0.298 120.597 120.400 -0.169 0.000 2.106 35 D HA -0.120 4.520 4.640 0.000 0.000 0.191 35 D C 2.069 178.281 176.300 -0.146 0.000 0.997 35 D CA 0.834 54.751 54.000 -0.138 0.000 0.834 35 D CB -0.549 40.174 40.800 -0.128 0.000 0.956 35 D HN 0.050 nan 8.370 nan 0.000 0.448 36 V N 1.004 120.815 119.914 -0.171 0.000 2.343 36 V HA -0.213 3.907 4.120 0.000 0.000 0.247 36 V C 2.565 178.551 176.094 -0.180 0.000 1.051 36 V CA 1.532 63.763 62.300 -0.114 0.000 1.036 36 V CB -0.426 31.349 31.823 -0.080 0.000 0.654 36 V HN 0.174 nan 8.190 nan 0.000 0.451 37 R N -0.117 120.173 120.500 -0.351 0.000 2.070 37 R HA -0.161 4.179 4.340 0.000 0.000 0.232 37 R C 2.392 178.582 176.300 -0.183 0.000 1.138 37 R CA 1.942 57.839 56.100 -0.338 0.000 0.936 37 R CB -0.488 29.480 30.300 -0.554 0.000 0.839 37 R HN 0.444 nan 8.270 nan 0.000 0.429 38 L N 0.956 122.079 121.223 -0.167 0.000 2.127 38 L HA -0.191 4.149 4.340 0.000 0.000 0.211 38 L C 2.343 179.171 176.870 -0.070 0.000 1.089 38 L CA 1.138 55.917 54.840 -0.100 0.000 0.757 38 L CB -0.073 41.933 42.059 -0.089 0.000 0.899 38 L HN 0.309 nan 8.230 nan 0.000 0.434 39 L N -1.760 119.422 121.223 -0.067 0.000 2.095 39 L HA -0.189 4.151 4.340 0.000 0.000 0.204 39 L C 2.332 179.184 176.870 -0.030 0.000 1.080 39 L CA 0.553 55.372 54.840 -0.035 0.000 0.759 39 L CB -0.388 41.666 42.059 -0.010 0.000 0.914 39 L HN 0.237 nan 8.230 nan 0.000 0.439 40 L N 0.478 121.675 121.223 -0.042 0.000 2.056 40 L HA -0.116 4.224 4.340 0.000 0.000 0.207 40 L C 0.883 177.732 176.870 -0.035 0.000 1.078 40 L CA 1.269 56.085 54.840 -0.040 0.000 0.749 40 L CB -0.507 41.522 42.059 -0.049 0.000 0.901 40 L HN 0.453 nan 8.230 nan 0.000 0.433 41 N N 1.048 119.723 118.700 -0.042 0.000 2.726 41 N HA -0.258 4.482 4.740 0.000 0.000 0.253 41 N C -0.727 174.770 175.510 -0.021 0.000 1.059 41 N CA 0.879 53.909 53.050 -0.033 0.000 0.701 41 N CB -1.588 36.883 38.487 -0.026 0.000 0.899 41 N HN 0.611 nan 8.380 nan 0.000 0.548 42 N N 0.422 119.111 118.700 -0.018 0.000 3.211 42 N HA 0.113 4.853 4.740 0.000 0.000 0.183 42 N C -0.473 175.044 175.510 0.011 0.000 1.447 42 N CA -0.270 52.778 53.050 -0.004 0.000 0.840 42 N CB 0.188 38.671 38.487 -0.006 0.000 1.611 42 N HN 0.124 nan 8.380 nan 0.000 0.610 43 D N -0.029 120.381 120.400 0.017 0.000 2.315 43 D HA -0.101 4.539 4.640 0.000 0.000 0.211 43 D C 1.355 177.691 176.300 0.060 0.000 0.977 43 D CA 0.969 54.995 54.000 0.043 0.000 0.894 43 D CB 0.353 41.178 40.800 0.041 0.000 0.910 43 D HN 0.420 nan 8.370 nan 0.000 0.490 44 N N -0.265 118.460 118.700 0.042 0.000 2.171 44 N HA 0.001 4.741 4.740 0.000 0.000 0.184 44 N C 1.799 177.339 175.510 0.050 0.000 1.021 44 N CA 0.358 53.434 53.050 0.043 0.000 0.854 44 N CB -0.236 38.267 38.487 0.028 0.000 0.994 44 N HN 0.209 nan 8.380 nan 0.000 0.426 45 L N -0.003 121.243 121.223 0.038 0.000 2.056 45 L HA -0.124 4.216 4.340 0.000 0.000 0.207 45 L C 2.077 178.984 176.870 0.061 0.000 1.078 45 L CA 0.539 55.400 54.840 0.034 0.000 0.749 45 L CB -0.283 41.782 42.059 0.010 0.000 0.901 45 L HN 0.157 nan 8.230 nan 0.000 0.433 46 L N 0.097 121.370 121.223 0.083 0.000 1.971 46 L HA -0.282 4.059 4.340 0.000 0.000 0.215 46 L C 2.757 179.773 176.870 0.244 0.000 1.072 46 L CA 1.870 56.802 54.840 0.154 0.000 0.758 46 L CB -0.486 41.681 42.059 0.179 0.000 0.889 46 L HN 0.121 nan 8.230 nan 0.000 0.433 47 R N -1.040 119.590 120.500 0.218 0.000 2.152 47 R HA -0.170 4.170 4.340 0.000 0.000 0.232 47 R C 1.968 178.387 176.300 0.199 0.000 1.117 47 R CA 1.597 57.833 56.100 0.227 0.000 0.981 47 R CB 0.011 30.394 30.300 0.138 0.000 0.870 47 R HN 0.546 nan 8.270 nan 0.000 0.451 48 E N -1.565 118.719 120.200 0.140 0.000 2.034 48 E HA 0.014 4.364 4.350 0.000 0.000 0.192 48 E C 1.702 178.365 176.600 0.104 0.000 0.963 48 E CA 0.772 57.236 56.400 0.106 0.000 0.831 48 E CB -0.238 29.501 29.700 0.065 0.000 0.801 48 E HN 0.408 nan 8.360 nan 0.000 0.463 49 G N -0.092 108.749 108.800 0.068 0.000 2.708 49 G HA2 -0.028 3.932 3.960 0.000 0.000 0.210 49 G HA3 -0.028 3.932 3.960 0.000 0.000 0.210 49 G C 0.973 175.890 174.900 0.029 0.000 1.141 49 G CA 0.738 45.858 45.100 0.033 0.000 0.788 49 G HN 0.287 nan 8.290 nan 0.000 0.531 50 A N -0.535 122.325 122.820 0.067 0.000 2.456 50 A HA 0.717 5.037 4.320 0.000 0.000 0.237 50 A C 2.251 179.817 177.584 -0.030 0.000 1.217 50 A CA 1.131 53.137 52.037 -0.051 0.000 0.962 50 A CB 0.027 18.949 19.000 -0.131 0.000 1.079 50 A HN 0.434 nan 8.150 nan 0.000 0.536 51 A N -0.111 122.899 122.820 0.316 0.000 1.948 51 A HA -0.247 4.073 4.320 0.000 0.000 0.220 51 A C 1.878 179.671 177.584 0.349 0.000 1.177 51 A CA 2.241 54.588 52.037 0.515 0.000 0.636 51 A CB -0.858 18.342 19.000 0.333 0.000 0.815 51 A HN 0.717 nan 8.150 nan 0.000 0.449 52 H N -0.254 118.878 119.070 0.104 0.000 2.387 52 H HA 0.023 4.579 4.556 0.000 0.000 0.299 52 H C 2.184 177.512 175.328 -0.000 0.000 1.090 52 H CA 1.789 57.863 56.048 0.043 0.000 1.332 52 H CB -0.176 29.594 29.762 0.013 0.000 1.386 52 H HN 0.427 nan 8.280 nan 0.000 0.516 53 A N -0.162 122.627 122.820 -0.051 0.000 1.898 53 A HA -0.088 4.232 4.320 0.000 0.000 0.216 53 A C 2.095 179.629 177.584 -0.083 0.000 1.181 53 A CA 1.352 53.311 52.037 -0.131 0.000 0.620 53 A CB -1.015 17.848 19.000 -0.228 0.000 0.819 53 A HN 0.431 nan 8.150 nan 0.000 0.442 54 F N 0.521 120.542 119.950 0.118 0.000 2.095 54 F HA -0.165 4.363 4.527 0.000 0.000 0.298 54 F C 2.805 178.553 175.800 -0.086 0.000 1.104 54 F CA 1.169 59.232 58.000 0.104 0.000 1.232 54 F CB -0.862 38.195 39.000 0.095 0.000 0.987 54 F HN 0.253 nan 8.300 nan 0.000 0.475 55 A N -0.608 122.127 122.820 -0.140 0.000 1.898 55 A HA -0.212 4.108 4.320 0.000 0.000 0.216 55 A C 2.225 179.656 177.584 -0.255 0.000 1.181 55 A CA 1.511 53.129 52.037 -0.698 0.000 0.620 55 A CB -0.921 17.674 19.000 -0.675 0.000 0.819 55 A HN 0.451 nan 8.150 nan 0.000 0.442 56 Q N -1.699 117.991 119.800 -0.183 0.000 2.096 56 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 56 Q C 1.935 177.948 176.000 0.022 0.000 0.982 56 Q CA 2.136 57.872 55.803 -0.111 0.000 0.850 56 Q CB -0.317 28.334 28.738 -0.144 0.000 0.901 56 Q HN 0.797 nan 8.270 nan 0.000 0.422 57 Y N 1.115 121.408 120.300 -0.012 0.000 2.128 57 Y HA -0.262 4.288 4.550 0.000 0.000 0.284 57 Y C 1.671 177.593 175.900 0.037 0.000 1.154 57 Y CA 2.376 60.511 58.100 0.059 0.000 1.149 57 Y CB -0.300 38.260 38.460 0.167 0.000 0.976 57 Y HN 0.252 nan 8.280 nan 0.000 0.505 58 N N -0.451 118.367 118.700 0.197 0.000 2.166 58 N HA -0.184 4.556 4.740 0.000 0.000 0.186 58 N C 1.709 177.233 175.510 0.024 0.000 1.019 58 N CA 1.843 54.970 53.050 0.128 0.000 0.856 58 N CB -0.177 38.471 38.487 0.268 0.000 0.993 58 N HN 0.408 nan 8.380 nan 0.000 0.426 59 M N -0.097 119.517 119.600 0.022 0.000 2.254 59 M HA -0.086 4.394 4.480 0.000 0.000 0.265 59 M C 1.346 177.716 176.300 0.117 0.000 1.066 59 M CA 0.992 56.325 55.300 0.055 0.000 1.123 59 M CB -0.009 32.623 32.600 0.053 0.000 1.388 59 M HN 0.147 nan 8.290 nan 0.000 0.425 60 D N 0.150 120.547 120.400 -0.005 0.000 2.144 60 D HA -0.126 4.514 4.640 0.000 0.000 0.200 60 D C 1.754 177.951 176.300 -0.172 0.000 0.978 60 D CA 1.089 55.036 54.000 -0.089 0.000 0.833 60 D CB 0.204 40.921 40.800 -0.139 0.000 0.961 60 D HN 0.330 nan 8.370 nan 0.000 0.470 61 Q N -0.366 119.328 119.800 -0.178 0.000 2.319 61 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 61 Q C -0.054 176.010 176.000 0.108 0.000 0.896 61 Q CA -0.229 55.467 55.803 -0.177 0.000 0.942 61 Q CB 0.390 28.905 28.738 -0.371 0.000 1.083 61 Q HN 0.220 nan 8.270 nan 0.000 0.510 62 F N 0.823 120.756 119.950 -0.029 0.000 3.039 62 F HA -0.203 4.324 4.527 0.000 0.000 0.287 62 F C -0.149 175.691 175.800 0.067 0.000 0.956 62 F CA 0.576 58.598 58.000 0.037 0.000 0.971 62 F CB -2.790 36.267 39.000 0.095 0.000 0.943 62 F HN -0.197 nan 8.300 nan 0.000 0.766 63 T N 2.982 117.647 114.554 0.185 0.000 2.793 63 T HA 0.227 4.577 4.350 0.000 0.000 0.289 63 T C -1.722 173.040 174.700 0.103 0.000 0.956 63 T CA -0.739 61.459 62.100 0.164 0.000 1.177 63 T CB 0.738 69.691 68.868 0.141 0.000 0.897 63 T HN 0.064 nan 8.240 nan 0.000 0.533 64 P HA 0.364 nan 4.420 nan 0.000 0.275 64 P C -0.708 176.576 177.300 -0.027 0.000 1.228 64 P CA -0.409 62.703 63.100 0.020 0.000 0.786 64 P CB 1.027 32.768 31.700 0.069 0.000 0.927 65 V N 2.341 122.168 119.914 -0.145 0.000 2.851 65 V HA 0.349 4.469 4.120 0.000 0.000 0.307 65 V C -0.629 175.345 176.094 -0.200 0.000 1.129 65 V CA -1.034 61.217 62.300 -0.082 0.000 0.932 65 V CB 2.326 34.201 31.823 0.085 0.000 1.024 65 V HN 0.400 nan 8.190 nan 0.000 0.426 66 K N 5.611 125.925 120.400 -0.144 0.000 2.276 66 K HA 0.560 4.880 4.320 0.000 0.000 0.283 66 K C -0.817 175.697 176.600 -0.144 0.000 1.044 66 K CA 0.098 56.297 56.287 -0.147 0.000 0.944 66 K CB 0.667 33.118 32.500 -0.082 0.000 1.012 66 K HN 0.629 nan 8.250 nan 0.000 0.472 67 I N 3.161 123.641 120.570 -0.150 0.000 2.377 67 I HA 0.185 4.355 4.170 0.000 0.000 0.293 67 I C 0.377 176.520 176.117 0.043 0.000 0.987 67 I CA -0.874 60.363 61.300 -0.104 0.000 1.185 67 I CB 1.715 39.592 38.000 -0.205 0.000 1.341 67 I HN 0.628 nan 8.210 nan 0.000 0.455 68 E N 4.367 124.586 120.200 0.032 0.000 2.417 68 E HA 0.137 4.487 4.350 0.000 0.000 0.261 68 E C 1.000 177.565 176.600 -0.058 0.000 1.000 68 E CA 0.899 57.299 56.400 -0.001 0.000 0.919 68 E CB 0.476 30.170 29.700 -0.010 0.000 0.955 68 E HN 0.917 nan 8.360 nan 0.000 0.455 69 G N 3.614 112.347 108.800 -0.113 0.000 2.162 69 G HA2 -0.293 3.667 3.960 0.000 0.000 0.260 69 G HA3 -0.293 3.667 3.960 0.000 0.000 0.260 69 G C -0.622 174.050 174.900 -0.380 0.000 0.976 69 G CA 0.370 45.319 45.100 -0.252 0.000 0.655 69 G HN 0.509 nan 8.290 nan 0.000 0.533 70 Y N 1.525 121.797 120.300 -0.047 0.000 2.376 70 Y HA 0.537 5.088 4.550 0.000 0.000 0.340 70 Y C -0.258 175.610 175.900 -0.053 0.000 0.965 70 Y CA -1.223 56.847 58.100 -0.050 0.000 1.078 70 Y CB 1.773 40.191 38.460 -0.070 0.000 1.193 70 Y HN 0.250 nan 8.280 nan 0.000 0.452 71 D N 1.948 122.433 120.400 0.142 0.000 2.629 71 D HA 0.332 4.972 4.640 0.000 0.000 0.250 71 D C -0.964 175.383 176.300 0.077 0.000 1.126 71 D CA -0.454 53.593 54.000 0.080 0.000 0.852 71 D CB 2.768 43.601 40.800 0.056 0.000 1.335 71 D HN 0.373 nan 8.370 nan 0.000 0.518 72 D N 0.564 120.996 120.400 0.052 0.000 2.658 72 D HA 0.199 4.839 4.640 0.000 0.000 0.243 72 D C 0.375 176.625 176.300 -0.084 0.000 1.159 72 D CA -0.392 53.622 54.000 0.022 0.000 1.084 72 D CB 1.042 41.909 40.800 0.111 0.000 1.227 72 D HN 0.338 nan 8.370 nan 0.000 0.636 73 Q N -0.048 119.606 119.800 -0.243 0.000 2.535 73 Q HA 0.382 4.723 4.340 0.000 0.000 0.228 73 Q C -0.525 175.297 176.000 -0.296 0.000 1.062 73 Q CA -0.143 55.416 55.803 -0.408 0.000 0.967 73 Q CB 1.274 29.494 28.738 -0.864 0.000 1.273 73 Q HN 0.133 nan 8.270 nan 0.000 0.554 74 V N 1.101 120.849 119.914 -0.276 0.000 2.962 74 V HA 0.473 4.593 4.120 0.000 0.000 0.313 74 V C -1.326 174.691 176.094 -0.128 0.000 1.099 74 V CA -0.855 61.346 62.300 -0.166 0.000 0.971 74 V CB 1.894 33.639 31.823 -0.130 0.000 1.028 74 V HN 0.569 nan 8.190 nan 0.000 0.430 75 L N 5.458 126.640 121.223 -0.068 0.000 2.312 75 L HA 0.507 4.847 4.340 0.000 0.000 0.281 75 L C -0.370 176.446 176.870 -0.089 0.000 1.070 75 L CA -0.732 54.069 54.840 -0.065 0.000 0.805 75 L CB 1.390 43.402 42.059 -0.079 0.000 1.174 75 L HN 0.419 nan 8.230 nan 0.000 0.434 76 I N 2.971 123.412 120.570 -0.215 0.000 2.329 76 I HA 0.135 4.305 4.170 0.000 0.000 0.295 76 I C 0.743 176.749 176.117 -0.184 0.000 1.109 76 I CA 0.310 61.354 61.300 -0.426 0.000 1.297 76 I CB 0.008 37.523 38.000 -0.808 0.000 1.433 76 I HN 0.685 nan 8.210 nan 0.000 0.509 77 T N 1.799 116.316 114.554 -0.061 0.000 2.905 77 T HA 0.406 4.756 4.350 0.000 0.000 0.283 77 T C 0.978 175.669 174.700 -0.014 0.000 1.031 77 T CA -0.714 61.339 62.100 -0.079 0.000 1.002 77 T CB 1.776 70.510 68.868 -0.224 0.000 1.200 77 T HN 0.604 nan 8.240 nan 0.000 0.560 78 E N -0.499 119.574 120.200 -0.212 0.000 2.427 78 E HA -0.099 4.251 4.350 0.000 0.000 0.196 78 E C 1.063 177.462 176.600 -0.335 0.000 1.028 78 E CA 0.740 57.006 56.400 -0.224 0.000 0.864 78 E CB -0.572 28.970 29.700 -0.264 0.000 0.813 78 E HN 0.872 nan 8.360 nan 0.000 0.514 79 H N -0.064 118.821 119.070 -0.307 0.000 2.548 79 H HA 0.182 4.738 4.556 0.000 0.000 0.268 79 H C 1.873 176.771 175.328 -0.716 0.000 0.975 79 H CA 0.502 56.172 56.048 -0.631 0.000 1.195 79 H CB 0.657 29.790 29.762 -1.048 0.000 1.397 79 H HN 0.314 nan 8.280 nan 0.000 0.572 80 G N -0.410 108.244 108.800 -0.242 0.000 3.020 80 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 80 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 80 G C -0.007 174.831 174.900 -0.104 0.000 1.144 80 G CA -0.260 44.902 45.100 0.104 0.000 0.760 80 G HN 0.174 nan 8.290 nan 0.000 0.548 81 D N 0.732 120.966 120.400 -0.277 0.000 2.401 81 D HA 0.157 4.797 4.640 0.000 0.000 0.254 81 D C 0.933 176.958 176.300 -0.458 0.000 1.192 81 D CA 0.036 53.615 54.000 -0.702 0.000 0.885 81 D CB 0.812 41.386 40.800 -0.377 0.000 1.147 81 D HN 0.065 nan 8.370 nan 0.000 0.478 82 L N 3.267 124.177 121.223 -0.522 0.000 3.014 82 L HA 0.359 4.699 4.340 0.000 0.000 0.263 82 L C 1.431 178.168 176.870 -0.221 0.000 1.207 82 L CA -0.187 54.479 54.840 -0.290 0.000 1.017 82 L CB -0.192 41.719 42.059 -0.247 0.000 1.360 82 L HN 0.681 nan 8.230 nan 0.000 0.560 83 G N 1.012 109.672 108.800 -0.233 0.000 2.601 83 G HA2 -0.361 3.599 3.960 0.000 0.000 0.252 83 G HA3 -0.361 3.599 3.960 0.000 0.000 0.252 83 G C 0.522 175.342 174.900 -0.134 0.000 1.294 83 G CA -0.029 44.987 45.100 -0.141 0.000 0.912 83 G HN 0.413 nan 8.290 nan 0.000 0.574 84 N N -1.002 117.660 118.700 -0.063 0.000 3.600 84 N HA -0.283 4.457 4.740 0.000 0.000 0.201 84 N C 1.606 177.116 175.510 -0.001 0.000 0.245 84 N CA 3.967 56.997 53.050 -0.033 0.000 2.387 84 N CB -1.420 37.038 38.487 -0.047 0.000 1.323 84 N HN 2.691 nan 8.380 nan 0.000 0.383 85 G N 0.498 109.283 108.800 -0.024 0.000 4.398 85 G HA2 0.170 4.130 3.960 0.000 0.000 0.224 85 G HA3 0.170 4.130 3.960 0.000 0.000 0.224 85 G C -0.541 174.385 174.900 0.044 0.000 0.991 85 G CA -0.274 44.870 45.100 0.074 0.000 1.262 85 G HN 0.445 nan 8.290 nan 0.000 0.704 86 R N -0.316 120.085 120.500 -0.164 0.000 2.670 86 R HA 0.788 5.128 4.340 0.000 0.000 0.289 86 R C -1.329 174.633 176.300 -0.563 0.000 0.965 86 R CA -0.675 55.285 56.100 -0.233 0.000 0.899 86 R CB 1.769 31.963 30.300 -0.176 0.000 1.173 86 R HN 0.071 nan 8.270 nan 0.000 0.456 87 F N 1.327 120.871 119.950 -0.678 0.000 2.563 87 F HA 0.384 4.911 4.527 0.000 0.000 0.316 87 F C -0.409 175.000 175.800 -0.652 0.000 1.076 87 F CA -1.209 56.379 58.000 -0.687 0.000 0.921 87 F CB 1.706 40.243 39.000 -0.772 0.000 1.209 87 F HN 0.219 nan 8.300 nan 0.000 0.462 88 L N 2.611 123.818 121.223 -0.025 0.000 2.312 88 L HA 0.456 4.796 4.340 0.000 0.000 0.281 88 L C -0.577 176.447 176.870 0.256 0.000 1.070 88 L CA -0.071 54.832 54.840 0.104 0.000 0.805 88 L CB 0.926 43.063 42.059 0.130 0.000 1.174 88 L HN 0.513 nan 8.230 nan 0.000 0.434 89 D N 6.607 127.144 120.400 0.228 0.000 2.477 89 D HA 0.325 4.965 4.640 0.000 0.000 0.239 89 D C -1.951 174.350 176.300 0.002 0.000 1.102 89 D CA -2.016 52.053 54.000 0.115 0.000 0.901 89 D CB 1.524 42.355 40.800 0.051 0.000 1.026 89 D HN 0.415 nan 8.370 nan 0.000 0.515 90 P HA -0.129 nan 4.420 nan 0.000 0.222 90 P C 1.420 178.688 177.300 -0.052 0.000 1.147 90 P CA 0.488 63.563 63.100 -0.042 0.000 0.790 90 P CB 0.577 32.217 31.700 -0.100 0.000 0.780 91 R N 0.329 120.782 120.500 -0.079 0.000 2.066 91 R HA -0.023 4.317 4.340 0.000 0.000 0.232 91 R C 1.809 178.077 176.300 -0.054 0.000 1.131 91 R CA 1.314 57.379 56.100 -0.059 0.000 0.955 91 R CB -0.283 29.981 30.300 -0.061 0.000 0.851 91 R HN 0.113 nan 8.270 nan 0.000 0.432 92 N N 0.885 119.523 118.700 -0.104 0.000 2.412 92 N HA -0.029 4.712 4.740 0.000 0.000 0.184 92 N C -0.438 175.028 175.510 -0.072 0.000 1.101 92 N CA 0.374 53.346 53.050 -0.130 0.000 0.881 92 N CB 0.424 38.671 38.487 -0.400 0.000 0.969 92 N HN 0.104 nan 8.380 nan 0.000 0.459 93 K N 0.704 121.080 120.400 -0.041 0.000 3.244 93 K HA -0.166 4.154 4.320 0.000 0.000 0.270 93 K C -0.489 176.115 176.600 0.007 0.000 1.016 93 K CA 0.411 56.698 56.287 -0.001 0.000 0.754 93 K CB -1.862 30.647 32.500 0.015 0.000 1.326 93 K HN 0.481 nan 8.250 nan 0.000 0.465 94 I N -4.379 116.191 120.570 0.000 0.000 2.934 94 I HA 0.636 4.806 4.170 0.000 0.000 0.306 94 I C -0.183 175.999 176.117 0.109 0.000 1.110 94 I CA -0.923 60.399 61.300 0.037 0.000 1.019 94 I CB 2.455 40.445 38.000 -0.016 0.000 1.227 94 I HN -0.012 nan 8.210 nan 0.000 0.434 95 S N 3.115 118.885 115.700 0.117 0.000 2.593 95 S HA 0.892 5.362 4.470 0.000 0.000 0.297 95 S C -0.853 173.879 174.600 0.220 0.000 1.112 95 S CA -0.471 57.785 58.200 0.094 0.000 1.043 95 S CB 0.972 64.184 63.200 0.020 0.000 1.054 95 S HN 0.681 nan 8.310 nan 0.000 0.516 96 F N 0.544 120.541 119.950 0.078 0.000 2.668 96 F HA 0.626 5.153 4.527 0.000 0.000 0.309 96 F C -0.857 175.032 175.800 0.149 0.000 1.117 96 F CA -1.180 56.880 58.000 0.101 0.000 0.951 96 F CB 1.077 40.135 39.000 0.096 0.000 1.323 96 F HN 0.472 nan 8.300 nan 0.000 0.451 97 K N 1.435 122.011 120.400 0.292 0.000 2.098 97 K HA 0.591 4.912 4.320 0.000 0.000 0.261 97 K C -2.108 174.731 176.600 0.398 0.000 0.987 97 K CA -0.647 55.772 56.287 0.218 0.000 0.916 97 K CB 1.422 34.003 32.500 0.134 0.000 1.039 97 K HN 0.735 nan 8.250 nan 0.000 0.455 98 F N 2.009 122.007 119.950 0.080 0.000 2.573 98 F HA 0.188 4.715 4.527 0.000 0.000 0.316 98 F C -0.984 174.713 175.800 -0.172 0.000 1.148 98 F CA -1.024 56.970 58.000 -0.010 0.000 0.940 98 F CB 1.541 40.495 39.000 -0.077 0.000 1.214 98 F HN 0.412 nan 8.300 nan 0.000 0.448 99 D N 4.410 124.396 120.400 -0.691 0.000 2.359 99 D HA 0.155 4.795 4.640 0.000 0.000 0.230 99 D C 1.039 176.849 176.300 -0.817 0.000 1.118 99 D CA 0.132 53.794 54.000 -0.564 0.000 0.844 99 D CB 0.531 41.105 40.800 -0.377 0.000 1.059 99 D HN 0.605 nan 8.370 nan 0.000 0.493 100 H N 3.108 121.998 119.070 -0.300 0.000 2.491 100 H HA -0.054 4.502 4.556 0.000 0.000 0.290 100 H C 1.548 176.697 175.328 -0.299 0.000 1.050 100 H CA 0.671 56.629 56.048 -0.150 0.000 1.309 100 H CB 0.624 30.449 29.762 0.105 0.000 1.392 100 H HN 0.386 nan 8.280 nan 0.000 0.554 101 L N 0.376 121.425 121.223 -0.290 0.000 2.162 101 L HA -0.030 4.310 4.340 0.000 0.000 0.205 101 L C 2.048 178.741 176.870 -0.296 0.000 1.086 101 L CA 1.089 55.704 54.840 -0.376 0.000 0.778 101 L CB 0.159 41.907 42.059 -0.518 0.000 0.928 101 L HN 0.186 nan 8.230 nan 0.000 0.446 102 R N -1.117 119.202 120.500 -0.302 0.000 2.577 102 R HA 0.199 4.539 4.340 0.000 0.000 0.344 102 R C -0.354 175.784 176.300 -0.270 0.000 1.037 102 R CA -0.349 55.610 56.100 -0.235 0.000 1.102 102 R CB 0.201 30.390 30.300 -0.185 0.000 1.313 102 R HN -0.059 nan 8.270 nan 0.000 0.561 103 K N 1.427 121.585 120.400 -0.402 0.000 3.077 103 K HA -0.168 4.152 4.320 0.000 0.000 0.264 103 K C -0.956 175.410 176.600 -0.389 0.000 1.008 103 K CA 1.033 57.086 56.287 -0.390 0.000 0.740 103 K CB -1.521 30.939 32.500 -0.067 0.000 1.273 103 K HN 0.583 nan 8.250 nan 0.000 0.477 104 E N -0.024 119.816 120.200 -0.600 0.000 2.158 104 E HA 0.469 4.819 4.350 0.000 0.000 0.271 104 E C -0.481 175.991 176.600 -0.214 0.000 0.911 104 E CA -0.452 55.766 56.400 -0.303 0.000 0.767 104 E CB 1.650 31.219 29.700 -0.218 0.000 1.120 104 E HN 0.323 nan 8.360 nan 0.000 0.405 105 A N 2.739 125.565 122.820 0.009 0.000 2.444 105 A HA 0.367 4.687 4.320 0.000 0.000 0.332 105 A C 0.027 177.676 177.584 0.107 0.000 1.430 105 A CA -0.562 51.577 52.037 0.170 0.000 0.975 105 A CB 0.104 19.122 19.000 0.030 0.000 1.147 105 A HN 0.509 nan 8.150 nan 0.000 0.524 106 S N 1.371 117.161 115.700 0.150 0.000 2.638 106 S HA 0.667 5.137 4.470 0.000 0.000 0.298 106 S C -0.286 174.415 174.600 0.170 0.000 1.111 106 S CA -0.188 58.079 58.200 0.112 0.000 1.027 106 S CB 1.390 64.625 63.200 0.059 0.000 1.064 106 S HN 0.809 nan 8.310 nan 0.000 0.525 107 D N 0.759 121.236 120.400 0.129 0.000 2.823 107 D HA -0.070 4.570 4.640 0.000 0.000 0.248 107 D C -2.726 173.679 176.300 0.174 0.000 1.076 107 D CA -0.112 53.967 54.000 0.131 0.000 0.760 107 D CB -0.853 40.016 40.800 0.115 0.000 1.065 107 D HN 0.474 nan 8.370 nan 0.000 0.432 108 P HA 0.179 nan 4.420 nan 0.000 0.261 108 P C -0.463 176.936 177.300 0.165 0.000 1.203 108 P CA 0.406 63.630 63.100 0.207 0.000 0.767 108 P CB 0.788 32.641 31.700 0.254 0.000 0.785 109 Q N 5.211 125.104 119.800 0.154 0.000 2.337 109 Q HA 0.400 4.740 4.340 0.000 0.000 0.264 109 Q C -2.605 173.451 176.000 0.093 0.000 1.007 109 Q CA -2.346 53.522 55.803 0.109 0.000 0.727 109 Q CB 1.279 30.070 28.738 0.088 0.000 1.256 109 Q HN 0.245 nan 8.270 nan 0.000 0.467 110 P HA -0.065 nan 4.420 nan 0.000 0.261 110 P C -0.942 176.390 177.300 0.052 0.000 1.165 110 P CA 0.429 63.572 63.100 0.070 0.000 0.759 110 P CB 0.581 32.321 31.700 0.065 0.000 0.772 111 E N 1.894 122.121 120.200 0.045 0.000 2.317 111 E HA 0.341 4.691 4.350 0.000 0.000 0.270 111 E C -1.565 175.054 176.600 0.031 0.000 0.885 111 E CA -0.712 55.709 56.400 0.035 0.000 0.760 111 E CB 1.097 30.818 29.700 0.035 0.000 1.227 111 E HN 0.143 nan 8.360 nan 0.000 0.434 112 D N 1.983 122.399 120.400 0.027 0.000 2.317 112 D HA 0.260 4.900 4.640 0.000 0.000 0.234 112 D C -0.965 175.352 176.300 0.028 0.000 1.112 112 D CA -0.261 53.755 54.000 0.026 0.000 0.840 112 D CB 0.814 41.628 40.800 0.023 0.000 1.078 112 D HN 0.413 nan 8.370 nan 0.000 0.486 113 T N 0.856 115.429 114.554 0.032 0.000 2.856 113 T HA 0.294 4.644 4.350 0.000 0.000 0.292 113 T C 0.371 175.093 174.700 0.037 0.000 0.980 113 T CA -1.036 61.087 62.100 0.038 0.000 1.091 113 T CB 0.806 69.700 68.868 0.043 0.000 0.936 113 T HN 0.432 nan 8.240 nan 0.000 0.503 114 E N 2.112 122.334 120.200 0.038 0.000 2.168 114 E HA 0.108 4.458 4.350 0.000 0.000 0.254 114 E C 0.331 176.957 176.600 0.043 0.000 1.228 114 E CA -0.325 56.097 56.400 0.036 0.000 0.956 114 E CB -0.119 29.600 29.700 0.032 0.000 1.031 114 E HN 0.474 nan 8.360 nan 0.000 0.441 115 S N 2.841 118.565 115.700 0.041 0.000 2.711 115 S HA -0.126 4.344 4.470 0.000 0.000 0.237 115 S C 1.636 176.270 174.600 0.057 0.000 0.971 115 S CA 0.504 58.733 58.200 0.047 0.000 0.964 115 S CB -0.159 63.064 63.200 0.039 0.000 0.775 115 S HN 0.713 nan 8.310 nan 0.000 0.540 116 A N 1.327 124.179 122.820 0.052 0.000 1.883 116 A HA -0.009 4.312 4.320 0.000 0.000 0.217 116 A C 1.856 179.487 177.584 0.079 0.000 1.186 116 A CA 1.189 53.258 52.037 0.053 0.000 0.624 116 A CB -0.298 18.722 19.000 0.033 0.000 0.822 116 A HN 0.538 nan 8.150 nan 0.000 0.444 117 L N -1.576 119.698 121.223 0.086 0.000 2.638 117 L HA 0.067 4.407 4.340 0.000 0.000 0.232 117 L C 2.156 179.130 176.870 0.173 0.000 1.099 117 L CA 0.270 55.189 54.840 0.131 0.000 0.883 117 L CB -0.095 42.014 42.059 0.084 0.000 1.136 117 L HN 0.452 nan 8.230 nan 0.000 0.492 118 K N 0.805 121.276 120.400 0.117 0.000 2.090 118 K HA -0.356 3.964 4.320 0.000 0.000 0.218 118 K C 1.905 178.566 176.600 0.101 0.000 1.055 118 K CA 2.223 58.566 56.287 0.094 0.000 0.941 118 K CB -0.081 32.457 32.500 0.064 0.000 0.722 118 K HN 0.365 nan 8.250 nan 0.000 0.458 119 Q N -1.005 118.860 119.800 0.109 0.000 2.079 119 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 119 Q C 2.003 178.022 176.000 0.031 0.000 0.974 119 Q CA 1.854 57.685 55.803 0.047 0.000 0.840 119 Q CB -0.167 28.579 28.738 0.012 0.000 0.898 119 Q HN 0.468 nan 8.270 nan 0.000 0.430 120 W N 0.688 121.976 121.300 -0.020 0.000 2.355 120 W HA -0.126 4.534 4.660 0.000 0.000 0.309 120 W C 2.534 179.040 176.519 -0.022 0.000 1.206 120 W CA 1.081 58.405 57.345 -0.034 0.000 1.284 120 W CB -0.239 29.211 29.460 -0.016 0.000 1.145 120 W HN 0.130 nan 8.180 nan 0.000 0.502 121 R N 0.521 121.170 120.500 0.249 0.000 2.081 121 R HA -0.173 4.168 4.340 0.000 0.000 0.235 121 R C 1.489 177.840 176.300 0.084 0.000 1.131 121 R CA 2.045 58.239 56.100 0.156 0.000 0.960 121 R CB -0.605 29.769 30.300 0.125 0.000 0.856 121 R HN 0.114 nan 8.270 nan 0.000 0.436 122 D N 0.039 120.471 120.400 0.053 0.000 2.144 122 D HA -0.106 4.534 4.640 0.000 0.000 0.200 122 D C 1.631 177.925 176.300 -0.009 0.000 0.978 122 D CA 1.422 55.430 54.000 0.014 0.000 0.833 122 D CB -0.189 40.612 40.800 0.001 0.000 0.961 122 D HN 0.318 nan 8.370 nan 0.000 0.470 123 A N -0.018 122.778 122.820 -0.039 0.000 2.015 123 A HA -0.112 4.208 4.320 0.000 0.000 0.219 123 A C 2.399 179.948 177.584 -0.058 0.000 1.163 123 A CA 0.844 52.829 52.037 -0.086 0.000 0.646 123 A CB -0.598 18.288 19.000 -0.190 0.000 0.806 123 A HN 0.307 nan 8.150 nan 0.000 0.448 124 C N -1.255 118.044 119.300 -0.002 0.000 2.675 124 C HA -0.017 4.443 4.460 0.000 0.000 0.285 124 C C 2.415 177.432 174.990 0.045 0.000 1.282 124 C CA 0.999 60.037 59.018 0.033 0.000 1.708 124 C CB -1.052 26.753 27.740 0.109 0.000 2.134 124 C HN 0.738 nan 8.230 nan 0.000 0.494 125 D N 0.599 121.029 120.400 0.051 0.000 2.244 125 D HA -0.182 4.458 4.640 0.000 0.000 0.197 125 D C 2.209 178.529 176.300 0.033 0.000 1.006 125 D CA 1.910 55.932 54.000 0.037 0.000 0.888 125 D CB -0.129 40.679 40.800 0.015 0.000 0.912 125 D HN 0.427 nan 8.370 nan 0.000 0.452 126 S N -1.499 114.213 115.700 0.019 0.000 2.345 126 S HA 0.017 4.487 4.470 0.000 0.000 0.219 126 S C 1.992 176.607 174.600 0.025 0.000 1.031 126 S CA 1.279 59.487 58.200 0.013 0.000 0.984 126 S CB -0.399 62.796 63.200 -0.009 0.000 0.874 126 S HN 0.361 nan 8.310 nan 0.000 0.451 127 A N 0.729 123.559 122.820 0.017 0.000 2.014 127 A HA 0.158 4.478 4.320 0.000 0.000 0.218 127 A C 2.062 179.695 177.584 0.082 0.000 1.163 127 A CA 1.083 53.137 52.037 0.027 0.000 0.652 127 A CB -0.578 18.412 19.000 -0.016 0.000 0.808 127 A HN 0.540 nan 8.150 nan 0.000 0.449 128 L N -0.638 120.640 121.223 0.092 0.000 2.131 128 L HA 0.016 4.356 4.340 0.000 0.000 0.206 128 L C 2.388 179.376 176.870 0.195 0.000 1.087 128 L CA 1.375 56.313 54.840 0.164 0.000 0.767 128 L CB -0.398 41.746 42.059 0.142 0.000 0.917 128 L HN 0.303 nan 8.230 nan 0.000 0.441 129 R N -0.556 120.017 120.500 0.121 0.000 2.096 129 R HA -0.225 4.115 4.340 0.000 0.000 0.240 129 R C 2.183 178.542 176.300 0.098 0.000 1.139 129 R CA 1.664 57.822 56.100 0.097 0.000 0.952 129 R CB -0.596 29.742 30.300 0.064 0.000 0.854 129 R HN 0.545 nan 8.270 nan 0.000 0.436 130 A N -0.017 122.864 122.820 0.101 0.000 1.902 130 A HA -0.229 4.091 4.320 0.000 0.000 0.217 130 A C 1.984 179.652 177.584 0.141 0.000 1.181 130 A CA 1.428 53.520 52.037 0.092 0.000 0.623 130 A CB -0.800 18.247 19.000 0.078 0.000 0.818 130 A HN 0.558 nan 8.150 nan 0.000 0.443 131 Y N 0.615 120.968 120.300 0.088 0.000 2.145 131 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 131 Y C 2.294 178.332 175.900 0.231 0.000 1.145 131 Y CA 1.913 60.111 58.100 0.163 0.000 1.148 131 Y CB -0.563 37.974 38.460 0.129 0.000 0.981 131 Y HN 0.044 nan 8.280 nan 0.000 0.507 132 V N 0.784 120.752 119.914 0.090 0.000 2.287 132 V HA -0.343 3.777 4.120 0.000 0.000 0.248 132 V C 2.403 178.499 176.094 0.004 0.000 1.053 132 V CA 2.431 64.764 62.300 0.055 0.000 1.027 132 V CB -0.740 31.117 31.823 0.057 0.000 0.646 132 V HN 0.274 nan 8.190 nan 0.000 0.447 133 K N -0.005 120.385 120.400 -0.016 0.000 2.113 133 K HA -0.217 4.103 4.320 0.000 0.000 0.208 133 K C 1.716 178.240 176.600 -0.126 0.000 1.047 133 K CA 1.874 58.126 56.287 -0.058 0.000 0.928 133 K CB -0.361 32.121 32.500 -0.030 0.000 0.716 133 K HN 0.463 nan 8.250 nan 0.000 0.446 134 D N -1.481 118.818 120.400 -0.169 0.000 2.234 134 D HA -0.047 4.593 4.640 0.000 0.000 0.205 134 D C 1.115 177.031 176.300 -0.640 0.000 0.962 134 D CA 1.032 54.814 54.000 -0.362 0.000 0.855 134 D CB 0.251 40.843 40.800 -0.347 0.000 0.951 134 D HN 0.366 nan 8.370 nan 0.000 0.500 135 H N -2.387 116.455 119.070 -0.381 0.000 3.360 135 H HA 0.134 4.690 4.556 0.000 0.000 0.262 135 H C -0.344 174.528 175.328 -0.760 0.000 1.149 135 H CA 0.031 55.723 56.048 -0.592 0.000 1.181 135 H CB 0.871 30.128 29.762 -0.843 0.000 1.564 135 H HN 0.101 nan 8.280 nan 0.000 0.565 136 Y N 1.455 121.591 120.300 -0.273 0.000 2.447 136 Y HA 0.247 4.797 4.550 0.000 0.000 0.325 136 Y C -1.732 174.015 175.900 -0.254 0.000 0.976 136 Y CA -2.196 55.737 58.100 -0.278 0.000 1.280 136 Y CB 1.486 39.772 38.460 -0.290 0.000 1.104 136 Y HN -0.039 nan 8.280 nan 0.000 0.486 137 P HA -0.227 nan 4.420 nan 0.000 0.214 137 P C 0.493 177.689 177.300 -0.172 0.000 1.169 137 P CA 1.628 64.649 63.100 -0.132 0.000 0.908 137 P CB 0.346 31.981 31.700 -0.108 0.000 0.791 138 N N -0.495 118.077 118.700 -0.214 0.000 2.908 138 N HA 0.278 5.018 4.740 0.000 0.000 0.316 138 N C -0.441 174.714 175.510 -0.592 0.000 1.619 138 N CA -0.298 52.522 53.050 -0.383 0.000 1.045 138 N CB -0.424 37.852 38.487 -0.351 0.000 1.357 138 N HN -0.068 nan 8.380 nan 0.000 0.501 139 G N 0.251 108.742 108.800 -0.516 0.000 2.389 139 G HA2 0.563 4.523 3.960 0.000 0.000 0.317 139 G HA3 0.563 4.523 3.960 0.000 0.000 0.317 139 G C -1.014 173.456 174.900 -0.716 0.000 1.137 139 G CA -0.215 44.592 45.100 -0.489 0.000 0.870 139 G HN 0.198 nan 8.290 nan 0.000 0.496 140 F N 0.018 119.933 119.950 -0.060 0.000 2.576 140 F HA 0.627 5.154 4.527 0.000 0.000 0.313 140 F C 0.502 176.293 175.800 -0.016 0.000 1.078 140 F CA -1.221 56.763 58.000 -0.027 0.000 0.921 140 F CB 2.038 41.035 39.000 -0.005 0.000 1.232 140 F HN 0.745 nan 8.300 nan 0.000 0.459 141 C N -0.639 118.777 119.300 0.193 0.000 2.994 141 C HA 0.964 5.424 4.460 0.000 0.000 0.305 141 C C -0.896 174.121 174.990 0.044 0.000 1.251 141 C CA -0.627 58.458 59.018 0.112 0.000 1.478 141 C CB 1.466 29.270 27.740 0.107 0.000 1.922 141 C HN 0.871 nan 8.230 nan 0.000 0.472 142 T N 1.756 116.300 114.554 -0.017 0.000 2.991 142 T HA 0.603 4.953 4.350 0.000 0.000 0.303 142 T C -0.901 173.672 174.700 -0.212 0.000 1.015 142 T CA -0.337 61.662 62.100 -0.168 0.000 1.007 142 T CB 1.614 70.324 68.868 -0.263 0.000 1.034 142 T HN 0.805 nan 8.240 nan 0.000 0.446 143 V N 4.095 123.870 119.914 -0.231 0.000 2.384 143 V HA 0.502 4.622 4.120 0.000 0.000 0.287 143 V C -1.078 174.892 176.094 -0.206 0.000 1.020 143 V CA -0.909 61.328 62.300 -0.106 0.000 0.850 143 V CB 0.668 32.511 31.823 0.033 0.000 0.987 143 V HN 0.804 nan 8.190 nan 0.000 0.436 144 Y N 1.796 122.132 120.300 0.061 0.000 2.419 144 Y HA 0.745 5.295 4.550 0.000 0.000 0.328 144 Y C 0.852 176.782 175.900 0.050 0.000 1.162 144 Y CA -0.642 57.483 58.100 0.043 0.000 1.174 144 Y CB 1.939 40.407 38.460 0.013 0.000 1.228 144 Y HN 0.678 nan 8.280 nan 0.000 0.473 145 G N 2.091 111.016 108.800 0.209 0.000 2.782 145 G HA2 0.617 4.577 3.960 0.000 0.000 0.289 145 G HA3 0.617 4.577 3.960 0.000 0.000 0.289 145 G C -1.529 173.432 174.900 0.102 0.000 1.463 145 G CA -0.920 44.263 45.100 0.138 0.000 1.019 145 G HN 0.628 nan 8.290 nan 0.000 0.536 146 K N -0.179 120.259 120.400 0.063 0.000 2.536 146 K HA 0.736 5.056 4.320 0.000 0.000 0.269 146 K C -0.858 175.746 176.600 0.007 0.000 0.965 146 K CA -0.933 55.374 56.287 0.033 0.000 0.860 146 K CB 1.896 34.411 32.500 0.025 0.000 1.423 146 K HN 0.263 nan 8.250 nan 0.000 0.438 147 S N 1.872 117.574 115.700 0.002 0.000 2.465 147 S HA 0.421 4.891 4.470 0.000 0.000 0.279 147 S C -0.384 174.210 174.600 -0.010 0.000 1.201 147 S CA -0.719 57.476 58.200 -0.008 0.000 1.053 147 S CB -0.217 62.979 63.200 -0.006 0.000 0.953 147 S HN 0.516 nan 8.310 nan 0.000 0.488 148 I N 4.147 124.708 120.570 -0.014 0.000 2.410 148 I HA 0.274 4.444 4.170 0.000 0.000 0.286 148 I C -0.764 175.345 176.117 -0.013 0.000 1.009 148 I CA -0.523 60.769 61.300 -0.013 0.000 1.111 148 I CB 1.454 39.445 38.000 -0.016 0.000 1.262 148 I HN 0.632 nan 8.210 nan 0.000 0.443 149 D N 5.429 125.823 120.400 -0.011 0.000 2.697 149 D HA -0.181 4.459 4.640 0.000 0.000 0.238 149 D C 1.135 177.429 176.300 -0.011 0.000 1.152 149 D CA 1.634 55.628 54.000 -0.010 0.000 0.666 149 D CB -1.123 39.670 40.800 -0.011 0.000 1.037 149 D HN 1.082 nan 8.370 nan 0.000 0.423 150 G N -0.653 108.141 108.800 -0.011 0.000 2.196 150 G HA2 -0.397 3.563 3.960 0.000 0.000 0.268 150 G HA3 -0.397 3.563 3.960 0.000 0.000 0.268 150 G C 0.247 175.137 174.900 -0.016 0.000 0.975 150 G CA 0.789 45.883 45.100 -0.011 0.000 0.648 150 G HN 0.560 nan 8.290 nan 0.000 0.538 151 Q N 0.182 119.971 119.800 -0.019 0.000 2.271 151 Q HA 0.443 4.783 4.340 0.000 0.000 0.258 151 Q C -0.266 175.713 176.000 -0.034 0.000 0.936 151 Q CA -0.761 55.026 55.803 -0.027 0.000 0.909 151 Q CB 1.081 29.805 28.738 -0.023 0.000 1.253 151 Q HN 0.238 nan 8.270 nan 0.000 0.440 152 Q N 2.056 121.823 119.800 -0.055 0.000 2.281 152 Q HA 0.167 4.507 4.340 0.000 0.000 0.267 152 Q C -0.584 175.382 176.000 -0.057 0.000 1.053 152 Q CA 0.427 56.188 55.803 -0.070 0.000 0.905 152 Q CB 0.723 29.383 28.738 -0.130 0.000 1.195 152 Q HN 0.502 nan 8.270 nan 0.000 0.398 153 T N 3.185 117.726 114.554 -0.022 0.000 2.855 153 T HA 0.622 4.972 4.350 0.000 0.000 0.281 153 T C 0.327 175.062 174.700 0.058 0.000 1.007 153 T CA -0.510 61.597 62.100 0.012 0.000 1.009 153 T CB 1.155 70.017 68.868 -0.010 0.000 0.983 153 T HN 0.366 nan 8.240 nan 0.000 0.455 154 I N 3.327 123.985 120.570 0.147 0.000 2.389 154 I HA 0.437 4.607 4.170 0.000 0.000 0.288 154 I C -0.664 175.615 176.117 0.270 0.000 0.999 154 I CA -0.796 60.642 61.300 0.231 0.000 1.129 154 I CB 1.371 39.560 38.000 0.316 0.000 1.288 154 I HN 0.486 nan 8.210 nan 0.000 0.444 155 I N 6.403 127.092 120.570 0.198 0.000 2.390 155 I HA 0.432 4.603 4.170 0.000 0.000 0.283 155 I C 0.225 176.500 176.117 0.264 0.000 1.016 155 I CA -0.439 60.948 61.300 0.146 0.000 1.151 155 I CB 1.559 39.480 38.000 -0.133 0.000 1.293 155 I HN 0.525 nan 8.210 nan 0.000 0.458 156 A N 5.936 128.957 122.820 0.335 0.000 2.274 156 A HA 0.638 4.958 4.320 0.000 0.000 0.309 156 A C -0.530 177.272 177.584 0.365 0.000 1.226 156 A CA -0.303 51.935 52.037 0.336 0.000 0.853 156 A CB 0.461 19.691 19.000 0.383 0.000 1.146 156 A HN 0.791 nan 8.150 nan 0.000 0.518 157 C N 3.305 122.769 119.300 0.272 0.000 2.345 157 C HA 0.650 5.110 4.460 0.000 0.000 0.323 157 C C 0.031 175.185 174.990 0.274 0.000 1.276 157 C CA -0.482 58.699 59.018 0.273 0.000 1.543 157 C CB -0.340 27.348 27.740 -0.085 0.000 2.211 157 C HN 0.719 nan 8.230 nan 0.000 0.493 158 I N 2.921 123.740 120.570 0.415 0.000 2.474 158 I HA 0.510 4.680 4.170 0.000 0.000 0.294 158 I C -0.147 176.199 176.117 0.381 0.000 1.005 158 I CA -0.164 61.301 61.300 0.276 0.000 1.113 158 I CB 1.533 39.634 38.000 0.168 0.000 1.289 158 I HN 0.569 nan 8.210 nan 0.000 0.436 159 E N 4.185 124.533 120.200 0.246 0.000 2.272 159 E HA 0.537 4.887 4.350 0.000 0.000 0.269 159 E C -1.821 174.852 176.600 0.122 0.000 0.877 159 E CA -0.318 56.269 56.400 0.312 0.000 0.755 159 E CB 2.487 32.432 29.700 0.409 0.000 1.192 159 E HN 0.537 nan 8.360 nan 0.000 0.422 160 S N 3.843 119.655 115.700 0.185 0.000 2.572 160 S HA 0.465 4.935 4.470 0.000 0.000 0.274 160 S C -1.333 173.347 174.600 0.134 0.000 1.150 160 S CA -0.682 57.548 58.200 0.051 0.000 0.944 160 S CB 0.561 63.827 63.200 0.109 0.000 1.071 160 S HN 0.604 nan 8.310 nan 0.000 0.479 161 H N 2.380 121.435 119.070 -0.025 0.000 2.928 161 H HA 0.626 5.182 4.556 0.000 0.000 0.371 161 H C -1.682 173.496 175.328 -0.250 0.000 1.186 161 H CA -1.009 54.936 56.048 -0.171 0.000 1.134 161 H CB 1.461 30.933 29.762 -0.484 0.000 1.824 161 H HN 0.424 nan 8.280 nan 0.000 0.554 162 Q N 2.223 122.026 119.800 0.005 0.000 2.303 162 Q HA 0.272 4.612 4.340 0.000 0.000 0.267 162 Q C -1.552 174.488 176.000 0.066 0.000 1.011 162 Q CA -0.557 55.283 55.803 0.062 0.000 0.740 162 Q CB 1.921 30.838 28.738 0.298 0.000 1.250 162 Q HN 0.399 nan 8.270 nan 0.000 0.458 163 F N 1.994 122.021 119.950 0.129 0.000 2.404 163 F HA 0.370 4.898 4.527 0.000 0.000 0.354 163 F C 0.732 176.347 175.800 -0.309 0.000 1.122 163 F CA -0.697 57.264 58.000 -0.066 0.000 1.080 163 F CB 1.260 40.261 39.000 0.003 0.000 1.131 163 F HN 0.227 nan 8.300 nan 0.000 0.471 164 Q N 5.021 124.566 119.800 -0.424 0.000 3.244 164 Q HA 0.221 4.561 4.340 0.000 0.000 0.249 164 Q C -2.224 173.435 176.000 -0.567 0.000 0.951 164 Q CA -1.481 53.935 55.803 -0.644 0.000 0.740 164 Q CB 1.806 29.821 28.738 -1.205 0.000 1.334 164 Q HN 0.312 nan 8.270 nan 0.000 0.448 165 P HA -0.097 nan 4.420 nan 0.000 0.221 165 P C 1.027 178.018 177.300 -0.515 0.000 1.150 165 P CA 0.930 63.866 63.100 -0.274 0.000 0.800 165 P CB 0.389 32.017 31.700 -0.121 0.000 0.787 166 K N -0.395 119.725 120.400 -0.466 0.000 2.211 166 K HA -0.096 4.224 4.320 0.000 0.000 0.204 166 K C 0.991 177.125 176.600 -0.777 0.000 1.047 166 K CA 1.321 57.283 56.287 -0.541 0.000 0.935 166 K CB -0.477 31.840 32.500 -0.305 0.000 0.728 166 K HN 0.253 nan 8.250 nan 0.000 0.452 167 N N -0.373 117.926 118.700 -0.668 0.000 2.235 167 N HA 0.100 4.840 4.740 0.000 0.000 0.209 167 N C -0.938 174.333 175.510 -0.398 0.000 1.122 167 N CA -0.210 52.575 53.050 -0.442 0.000 0.845 167 N CB 0.365 38.775 38.487 -0.128 0.000 1.004 167 N HN -0.023 nan 8.380 nan 0.000 0.499 168 F N -0.111 119.499 119.950 -0.567 0.000 3.093 168 F HA -0.228 4.299 4.527 0.000 0.000 0.287 168 F C -0.408 174.690 175.800 -1.171 0.000 0.882 168 F CA 0.254 57.523 58.000 -1.219 0.000 1.063 168 F CB -2.144 36.204 39.000 -1.087 0.000 1.097 168 F HN 0.298 nan 8.300 nan 0.000 0.604 169 W N -0.256 120.766 121.300 -0.463 0.000 3.138 169 W HA 0.734 5.394 4.660 0.000 0.000 0.331 169 W C -1.164 175.459 176.519 0.174 0.000 1.166 169 W CA -0.838 56.459 57.345 -0.081 0.000 1.212 169 W CB 1.360 30.880 29.460 0.100 0.000 1.399 169 W HN -0.120 nan 8.180 nan 0.000 0.514 170 N N 0.591 119.673 118.700 0.637 0.000 2.284 170 N HA 0.680 5.420 4.740 0.000 0.000 0.289 170 N C -1.048 174.892 175.510 0.717 0.000 1.179 170 N CA -0.471 52.961 53.050 0.637 0.000 0.774 170 N CB 2.450 41.273 38.487 0.560 0.000 1.548 170 N HN 0.780 nan 8.380 nan 0.000 0.473 171 G N 0.001 109.197 108.800 0.661 0.000 2.733 171 G HA2 0.625 4.585 3.960 0.000 0.000 0.297 171 G HA3 0.625 4.585 3.960 0.000 0.000 0.297 171 G C -1.424 173.729 174.900 0.423 0.000 1.422 171 G CA -0.528 44.879 45.100 0.512 0.000 0.942 171 G HN 0.532 nan 8.290 nan 0.000 0.510 172 R N 0.729 121.457 120.500 0.381 0.000 2.584 172 R HA 0.443 4.783 4.340 0.000 0.000 0.276 172 R C -1.945 174.576 176.300 0.368 0.000 1.046 172 R CA -0.939 55.378 56.100 0.361 0.000 0.906 172 R CB 2.111 32.619 30.300 0.347 0.000 1.215 172 R HN 0.567 nan 8.270 nan 0.000 0.449 173 W N 5.837 127.256 121.300 0.198 0.000 2.573 173 W HA 0.542 5.202 4.660 0.000 0.000 0.326 173 W C -1.410 175.203 176.519 0.156 0.000 1.049 173 W CA -0.851 56.617 57.345 0.205 0.000 1.220 173 W CB 1.442 31.075 29.460 0.289 0.000 1.373 173 W HN 0.609 nan 8.180 nan 0.000 0.507 174 R N 3.714 124.157 120.500 -0.095 0.000 2.532 174 R HA 0.409 4.749 4.340 0.000 0.000 0.297 174 R C -0.730 175.466 176.300 -0.174 0.000 0.984 174 R CA -0.565 55.499 56.100 -0.059 0.000 0.884 174 R CB 2.354 32.432 30.300 -0.371 0.000 1.182 174 R HN 0.262 nan 8.270 nan 0.000 0.442 175 S N 1.554 117.408 115.700 0.257 0.000 2.472 175 S HA 0.288 4.758 4.470 0.000 0.000 0.303 175 S C -0.926 173.923 174.600 0.415 0.000 1.099 175 S CA -0.666 57.730 58.200 0.326 0.000 1.077 175 S CB 1.645 65.305 63.200 0.767 0.000 1.031 175 S HN 0.538 nan 8.310 nan 0.000 0.487 176 E N 2.241 122.535 120.200 0.157 0.000 2.279 176 E HA 0.275 4.625 4.350 0.000 0.000 0.252 176 E C -1.880 174.682 176.600 -0.064 0.000 0.894 176 E CA -0.488 56.055 56.400 0.238 0.000 0.785 176 E CB 0.822 30.684 29.700 0.269 0.000 1.237 176 E HN 0.581 nan 8.360 nan 0.000 0.418 177 W N 4.019 125.343 121.300 0.041 0.000 2.376 177 W HA 0.403 5.063 4.660 0.000 0.000 0.312 177 W C -0.102 176.233 176.519 -0.307 0.000 1.060 177 W CA -0.680 56.548 57.345 -0.195 0.000 1.221 177 W CB 1.369 30.721 29.460 -0.179 0.000 1.281 177 W HN 0.187 nan 8.180 nan 0.000 0.456 178 K N 3.457 123.691 120.400 -0.276 0.000 2.265 178 K HA 0.447 4.767 4.320 0.000 0.000 0.267 178 K C -1.289 175.032 176.600 -0.465 0.000 0.994 178 K CA -0.816 55.317 56.287 -0.256 0.000 0.860 178 K CB 1.089 33.492 32.500 -0.162 0.000 1.099 178 K HN 0.235 nan 8.250 nan 0.000 0.448 179 F N 1.892 121.812 119.950 -0.050 0.000 2.311 179 F HA 0.132 4.659 4.527 0.000 0.000 0.371 179 F C 0.673 176.436 175.800 -0.062 0.000 1.083 179 F CA -0.989 56.931 58.000 -0.133 0.000 1.113 179 F CB 1.161 39.979 39.000 -0.303 0.000 1.349 179 F HN 0.339 nan 8.300 nan 0.000 0.470 180 T N 1.613 116.204 114.554 0.062 0.000 2.761 180 T HA 0.559 4.909 4.350 0.000 0.000 0.296 180 T C -0.130 174.591 174.700 0.036 0.000 0.934 180 T CA -0.383 61.735 62.100 0.029 0.000 1.091 180 T CB 0.503 69.369 68.868 -0.004 0.000 0.896 180 T HN 0.412 nan 8.240 nan 0.000 0.515 181 I N 4.594 125.153 120.570 -0.019 0.000 2.330 181 I HA 0.277 4.448 4.170 0.000 0.000 0.286 181 I C 0.409 176.466 176.117 -0.099 0.000 1.025 181 I CA -0.683 60.569 61.300 -0.080 0.000 1.197 181 I CB 1.279 39.107 38.000 -0.287 0.000 1.358 181 I HN 0.856 nan 8.210 nan 0.000 0.467 182 T N 3.130 117.658 114.554 -0.042 0.000 3.327 182 T HA 0.393 4.743 4.350 0.000 0.000 0.373 182 T C -2.529 172.167 174.700 -0.007 0.000 1.589 182 T CA -2.142 59.941 62.100 -0.029 0.000 1.497 182 T CB 0.394 69.257 68.868 -0.009 0.000 1.032 182 T HN 0.112 nan 8.240 nan 0.000 0.640 183 P HA 0.111 nan 4.420 nan 0.000 0.264 183 P C -1.517 175.801 177.300 0.030 0.000 1.179 183 P CA -0.844 62.271 63.100 0.025 0.000 0.763 183 P CB 0.219 31.943 31.700 0.040 0.000 0.806 184 P HA 0.043 nan 4.420 nan 0.000 0.256 184 P C -0.294 177.047 177.300 0.068 0.000 1.384 184 P CA 0.324 63.458 63.100 0.058 0.000 0.879 184 P CB 0.027 31.756 31.700 0.050 0.000 1.403 185 T N -3.004 111.588 114.554 0.062 0.000 2.930 185 T HA 0.794 5.144 4.350 0.000 0.000 0.290 185 T C -0.899 173.858 174.700 0.096 0.000 1.052 185 T CA -0.908 61.241 62.100 0.081 0.000 1.017 185 T CB 2.387 71.293 68.868 0.064 0.000 1.137 185 T HN 0.048 nan 8.240 nan 0.000 0.511 186 A N 1.142 124.047 122.820 0.142 0.000 2.422 186 A HA 0.720 5.040 4.320 0.000 0.000 0.302 186 A C -1.040 176.621 177.584 0.130 0.000 1.041 186 A CA -0.852 51.285 52.037 0.167 0.000 0.708 186 A CB 1.820 21.020 19.000 0.333 0.000 1.257 186 A HN 0.676 nan 8.150 nan 0.000 0.414 187 Q N 0.863 120.713 119.800 0.083 0.000 2.340 187 Q HA 0.519 4.859 4.340 0.000 0.000 0.259 187 Q C -0.627 175.368 176.000 -0.008 0.000 0.964 187 Q CA -0.115 55.709 55.803 0.036 0.000 0.900 187 Q CB 1.639 30.382 28.738 0.007 0.000 1.228 187 Q HN 0.498 nan 8.270 nan 0.000 0.449 188 V N 1.834 121.735 119.914 -0.023 0.000 2.465 188 V HA 0.841 4.962 4.120 0.000 0.000 0.279 188 V C -0.285 175.715 176.094 -0.157 0.000 1.045 188 V CA -0.632 61.584 62.300 -0.139 0.000 0.938 188 V CB 1.202 33.022 31.823 -0.004 0.000 0.986 188 V HN 0.775 nan 8.190 nan 0.000 0.467 189 A N 4.079 126.741 122.820 -0.262 0.000 2.427 189 A HA 0.963 5.283 4.320 0.000 0.000 0.298 189 A C -0.478 176.869 177.584 -0.396 0.000 1.036 189 A CA -0.095 51.787 52.037 -0.258 0.000 0.701 189 A CB 1.754 20.644 19.000 -0.184 0.000 1.250 189 A HN 1.436 nan 8.150 nan 0.000 0.412 190 A N 0.930 123.435 122.820 -0.525 0.000 2.556 190 A HA 0.870 5.190 4.320 0.000 0.000 0.294 190 A C -1.491 175.732 177.584 -0.600 0.000 1.091 190 A CA -0.627 50.917 52.037 -0.821 0.000 0.704 190 A CB 1.700 19.580 19.000 -1.868 0.000 1.300 190 A HN 1.905 nan 8.150 nan 0.000 0.406 191 V N 1.716 121.302 119.914 -0.547 0.000 2.638 191 V HA 0.635 4.755 4.120 0.000 0.000 0.306 191 V C -1.371 174.465 176.094 -0.430 0.000 1.052 191 V CA -0.508 61.555 62.300 -0.395 0.000 0.885 191 V CB 1.524 33.194 31.823 -0.255 0.000 0.999 191 V HN 0.748 nan 8.190 nan 0.000 0.424 192 L N 6.801 127.745 121.223 -0.465 0.000 2.333 192 L HA 0.665 5.005 4.340 0.000 0.000 0.280 192 L C -0.461 176.120 176.870 -0.482 0.000 1.004 192 L CA -0.641 53.879 54.840 -0.533 0.000 0.820 192 L CB 1.820 43.488 42.059 -0.653 0.000 1.247 192 L HN 0.472 nan 8.230 nan 0.000 0.416 193 K N 4.877 124.994 120.400 -0.472 0.000 2.378 193 K HA 0.735 5.055 4.320 0.000 0.000 0.252 193 K C -1.165 175.274 176.600 -0.269 0.000 0.931 193 K CA -0.612 55.512 56.287 -0.272 0.000 0.794 193 K CB 2.962 35.313 32.500 -0.247 0.000 1.181 193 K HN 0.426 nan 8.250 nan 0.000 0.425 194 I N 1.593 122.134 120.570 -0.048 0.000 2.646 194 I HA 0.318 4.488 4.170 0.000 0.000 0.299 194 I C -0.730 175.449 176.117 0.103 0.000 1.036 194 I CA -0.773 60.565 61.300 0.063 0.000 1.074 194 I CB 2.265 40.342 38.000 0.129 0.000 1.258 194 I HN 0.511 nan 8.210 nan 0.000 0.430 195 Q N 4.376 124.273 119.800 0.162 0.000 2.268 195 Q HA 0.589 4.929 4.340 0.000 0.000 0.266 195 Q C -2.150 174.007 176.000 0.260 0.000 1.006 195 Q CA -0.466 55.443 55.803 0.177 0.000 0.824 195 Q CB 3.027 31.845 28.738 0.133 0.000 1.306 195 Q HN 0.504 nan 8.270 nan 0.000 0.424 196 V N 2.950 123.027 119.914 0.273 0.000 2.709 196 V HA 0.433 4.553 4.120 0.000 0.000 0.308 196 V C -1.208 175.137 176.094 0.419 0.000 1.062 196 V CA -0.712 61.798 62.300 0.349 0.000 0.901 196 V CB 1.854 33.848 31.823 0.285 0.000 1.003 196 V HN 0.742 nan 8.190 nan 0.000 0.425 197 H N 3.731 123.034 119.070 0.388 0.000 2.658 197 H HA 0.562 5.118 4.556 0.000 0.000 0.337 197 H C -1.966 173.713 175.328 0.585 0.000 1.009 197 H CA -0.801 55.498 56.048 0.420 0.000 1.231 197 H CB 1.251 31.231 29.762 0.364 0.000 1.508 197 H HN 0.623 nan 8.280 nan 0.000 0.517 198 Y N 6.357 126.815 120.300 0.265 0.000 2.376 198 Y HA 0.345 4.895 4.550 0.000 0.000 0.340 198 Y C -1.217 174.745 175.900 0.104 0.000 0.965 198 Y CA -0.818 57.374 58.100 0.152 0.000 1.078 198 Y CB 0.853 39.394 38.460 0.135 0.000 1.193 198 Y HN 0.699 nan 8.280 nan 0.000 0.452 199 Y N 2.504 122.457 120.300 -0.579 0.000 2.810 199 Y HA 0.386 4.936 4.550 0.000 0.000 0.244 199 Y C -0.625 175.016 175.900 -0.431 0.000 1.092 199 Y CA -0.894 56.991 58.100 -0.359 0.000 1.130 199 Y CB -0.270 37.999 38.460 -0.317 0.000 1.219 199 Y HN 0.537 nan 8.280 nan 0.000 0.616 200 E N 2.532 122.285 120.200 -0.745 0.000 2.105 200 E HA 0.106 4.456 4.350 0.000 0.000 0.285 200 E C -0.330 176.126 176.600 -0.241 0.000 1.055 200 E CA -0.058 55.970 56.400 -0.621 0.000 0.843 200 E CB 0.176 29.649 29.700 -0.378 0.000 1.067 200 E HN 0.430 nan 8.360 nan 0.000 0.398 201 D N 2.895 123.134 120.400 -0.268 0.000 2.751 201 D HA -0.193 4.447 4.640 0.000 0.000 0.233 201 D C -0.069 176.234 176.300 0.004 0.000 1.149 201 D CA 1.490 55.429 54.000 -0.101 0.000 0.682 201 D CB -1.193 39.576 40.800 -0.053 0.000 1.068 201 D HN 0.712 nan 8.370 nan 0.000 0.429 202 G N -0.498 108.317 108.800 0.026 0.000 2.321 202 G HA2 0.404 4.364 3.960 0.000 0.000 0.296 202 G HA3 0.404 4.364 3.960 0.000 0.000 0.296 202 G C -1.759 173.242 174.900 0.168 0.000 1.287 202 G CA -0.534 44.630 45.100 0.106 0.000 0.846 202 G HN 0.137 nan 8.290 nan 0.000 0.508 203 N N -0.511 118.313 118.700 0.207 0.000 2.581 203 N HA 0.562 5.302 4.740 0.000 0.000 0.279 203 N C -1.502 174.180 175.510 0.286 0.000 1.124 203 N CA -0.268 52.957 53.050 0.292 0.000 0.833 203 N CB 1.836 40.458 38.487 0.226 0.000 1.338 203 N HN 0.494 nan 8.380 nan 0.000 0.533 204 V N 3.266 123.405 119.914 0.375 0.000 2.531 204 V HA 0.528 4.648 4.120 0.000 0.000 0.301 204 V C -0.492 175.826 176.094 0.373 0.000 1.034 204 V CA -0.573 61.911 62.300 0.307 0.000 0.865 204 V CB 1.805 33.785 31.823 0.262 0.000 0.995 204 V HN 0.564 nan 8.190 nan 0.000 0.424 205 Q N 2.925 122.881 119.800 0.260 0.000 2.372 205 Q HA 0.644 4.985 4.340 0.000 0.000 0.273 205 Q C -1.536 174.561 176.000 0.161 0.000 1.078 205 Q CA -0.857 55.092 55.803 0.243 0.000 0.806 205 Q CB 3.199 32.039 28.738 0.170 0.000 1.332 205 Q HN 0.656 nan 8.270 nan 0.000 0.435 206 L N 3.315 124.640 121.223 0.171 0.000 2.287 206 L HA 0.640 4.980 4.340 0.000 0.000 0.287 206 L C -1.195 175.741 176.870 0.110 0.000 1.022 206 L CA -0.640 54.273 54.840 0.122 0.000 0.814 206 L CB 1.558 43.709 42.059 0.153 0.000 1.217 206 L HN 0.452 nan 8.230 nan 0.000 0.420 207 V N 2.328 122.285 119.914 0.072 0.000 2.495 207 V HA 0.935 5.055 4.120 0.000 0.000 0.298 207 V C -0.568 175.568 176.094 0.070 0.000 1.031 207 V CA -0.051 62.288 62.300 0.065 0.000 0.871 207 V CB 1.437 33.282 31.823 0.036 0.000 0.988 207 V HN 0.934 nan 8.190 nan 0.000 0.432 208 S N 4.100 119.856 115.700 0.094 0.000 2.543 208 S HA 0.676 5.146 4.470 0.000 0.000 0.271 208 S C -1.193 173.500 174.600 0.154 0.000 1.148 208 S CA -0.505 57.765 58.200 0.116 0.000 0.914 208 S CB 1.254 64.534 63.200 0.133 0.000 1.096 208 S HN 1.596 nan 8.310 nan 0.000 0.471 209 H N 2.072 121.128 119.070 -0.022 0.000 2.961 209 H HA 0.643 5.199 4.556 0.000 0.000 0.371 209 H C -1.663 173.515 175.328 -0.249 0.000 1.190 209 H CA -0.838 55.113 56.048 -0.161 0.000 1.138 209 H CB 1.765 31.415 29.762 -0.187 0.000 1.816 209 H HN 0.617 nan 8.280 nan 0.000 0.551 210 K N 2.081 122.156 120.400 -0.543 0.000 2.482 210 K HA 0.212 4.532 4.320 0.000 0.000 0.251 210 K C -1.516 174.844 176.600 -0.400 0.000 0.936 210 K CA -0.681 55.261 56.287 -0.575 0.000 0.791 210 K CB 1.872 33.894 32.500 -0.797 0.000 1.213 210 K HN 0.602 nan 8.250 nan 0.000 0.428 211 D N 3.849 124.085 120.400 -0.274 0.000 2.256 211 D HA 0.351 4.991 4.640 0.000 0.000 0.250 211 D C -0.159 175.994 176.300 -0.246 0.000 1.093 211 D CA 0.063 53.927 54.000 -0.226 0.000 0.882 211 D CB 1.238 41.957 40.800 -0.134 0.000 1.185 211 D HN 0.426 nan 8.370 nan 0.000 0.437 212 I N 1.641 122.034 120.570 -0.296 0.000 2.533 212 I HA 0.183 4.353 4.170 0.000 0.000 0.290 212 I C -0.539 175.453 176.117 -0.208 0.000 1.056 212 I CA -0.613 60.541 61.300 -0.243 0.000 1.057 212 I CB 2.329 40.146 38.000 -0.304 0.000 1.240 212 I HN 0.072 nan 8.210 nan 0.000 0.423 213 Q N 5.511 125.246 119.800 -0.107 0.000 2.289 213 Q HA 0.497 4.837 4.340 0.000 0.000 0.270 213 Q C -2.272 173.717 176.000 -0.017 0.000 1.038 213 Q CA -0.397 55.361 55.803 -0.076 0.000 0.812 213 Q CB 3.112 31.806 28.738 -0.073 0.000 1.300 213 Q HN 0.708 nan 8.270 nan 0.000 0.427 214 D N 0.404 120.806 120.400 0.003 0.000 2.653 214 D HA 0.539 5.179 4.640 0.000 0.000 0.258 214 D C -1.747 174.583 176.300 0.050 0.000 1.252 214 D CA -0.003 54.023 54.000 0.044 0.000 0.777 214 D CB 2.233 43.088 40.800 0.092 0.000 1.339 214 D HN 0.377 nan 8.370 nan 0.000 0.422 215 S N -0.240 115.500 115.700 0.067 0.000 2.541 215 S HA 0.795 5.265 4.470 0.000 0.000 0.280 215 S C -1.090 173.573 174.600 0.105 0.000 1.112 215 S CA -0.572 57.675 58.200 0.079 0.000 0.925 215 S CB 1.503 64.737 63.200 0.057 0.000 1.067 215 S HN 0.563 nan 8.310 nan 0.000 0.479 216 V N 0.697 120.693 119.914 0.138 0.000 3.049 216 V HA 0.627 4.747 4.120 0.000 0.000 0.309 216 V C -0.901 175.285 176.094 0.153 0.000 1.148 216 V CA -0.986 61.407 62.300 0.156 0.000 0.990 216 V CB 1.834 33.787 31.823 0.216 0.000 1.039 216 V HN 0.828 nan 8.190 nan 0.000 0.430 217 Q N 1.303 121.177 119.800 0.123 0.000 2.267 217 Q HA 0.621 4.961 4.340 0.000 0.000 0.255 217 Q C -0.393 175.676 176.000 0.114 0.000 0.923 217 Q CA -0.380 55.485 55.803 0.103 0.000 0.925 217 Q CB 1.815 30.596 28.738 0.072 0.000 1.195 217 Q HN 1.107 nan 8.270 nan 0.000 0.417 218 V N 0.688 120.672 119.914 0.117 0.000 3.093 218 V HA 0.814 4.934 4.120 0.000 0.000 0.320 218 V C -0.043 176.109 176.094 0.096 0.000 1.093 218 V CA 0.135 62.512 62.300 0.128 0.000 1.016 218 V CB 1.633 33.576 31.823 0.199 0.000 1.096 218 V HN 0.992 nan 8.190 nan 0.000 0.452 219 S N 0.515 116.265 115.700 0.084 0.000 4.174 219 S HA 0.471 4.941 4.470 0.000 0.000 0.210 219 S C 0.495 175.100 174.600 0.008 0.000 1.163 219 S CA 0.224 58.444 58.200 0.033 0.000 1.560 219 S CB 0.251 63.440 63.200 -0.018 0.000 1.473 219 S HN 2.007 nan 8.310 nan 0.000 0.742 220 S N 1.895 117.530 115.700 -0.108 0.000 2.584 220 S HA 0.297 4.767 4.470 0.000 0.000 0.273 220 S C 0.748 175.028 174.600 -0.532 0.000 1.311 220 S CA 0.226 58.282 58.200 -0.238 0.000 1.034 220 S CB 0.652 63.732 63.200 -0.200 0.000 0.939 220 S HN 0.694 nan 8.310 nan 0.000 0.513 221 D N 2.412 122.245 120.400 -0.945 0.000 2.133 221 D HA -0.204 4.436 4.640 0.000 0.000 0.192 221 D C 1.813 177.600 176.300 -0.854 0.000 1.001 221 D CA 1.627 54.648 54.000 -1.633 0.000 0.844 221 D CB -1.085 38.633 40.800 -1.802 0.000 0.944 221 D HN 0.393 nan 8.370 nan 0.000 0.447 222 V N -0.071 119.524 119.914 -0.532 0.000 2.343 222 V HA -0.275 3.845 4.120 0.000 0.000 0.247 222 V C 2.570 178.485 176.094 -0.297 0.000 1.051 222 V CA 2.381 64.477 62.300 -0.341 0.000 1.036 222 V CB -0.492 31.191 31.823 -0.234 0.000 0.654 222 V HN 0.141 nan 8.190 nan 0.000 0.451 223 Q N 0.071 119.699 119.800 -0.287 0.000 2.230 223 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 223 Q C 2.054 177.915 176.000 -0.232 0.000 0.963 223 Q CA 2.189 57.867 55.803 -0.209 0.000 0.866 223 Q CB -0.221 28.422 28.738 -0.158 0.000 0.931 223 Q HN 0.858 nan 8.270 nan 0.000 0.452 224 T N -3.722 110.629 114.554 -0.338 0.000 3.037 224 T HA 0.347 4.697 4.350 0.000 0.000 0.251 224 T C 1.754 176.033 174.700 -0.701 0.000 1.079 224 T CA 0.333 62.179 62.100 -0.423 0.000 1.067 224 T CB -0.030 68.630 68.868 -0.347 0.000 0.948 224 T HN 0.193 nan 8.240 nan 0.000 0.496 225 A N 2.412 124.895 122.820 -0.561 0.000 1.902 225 A HA -0.048 4.272 4.320 0.000 0.000 0.217 225 A C 2.372 179.801 177.584 -0.258 0.000 1.181 225 A CA 1.726 53.505 52.037 -0.431 0.000 0.623 225 A CB -0.651 18.181 19.000 -0.279 0.000 0.818 225 A HN 0.487 nan 8.150 nan 0.000 0.443 226 K N -0.546 119.727 120.400 -0.211 0.000 2.097 226 K HA -0.153 4.167 4.320 0.000 0.000 0.205 226 K C 2.037 178.580 176.600 -0.096 0.000 1.050 226 K CA 1.507 57.718 56.287 -0.126 0.000 0.938 226 K CB -0.121 32.315 32.500 -0.106 0.000 0.718 226 K HN 0.636 nan 8.250 nan 0.000 0.442 227 E N -0.487 119.649 120.200 -0.108 0.000 2.107 227 E HA -0.136 4.214 4.350 0.000 0.000 0.191 227 E C 1.781 178.433 176.600 0.087 0.000 0.982 227 E CA 0.559 56.948 56.400 -0.018 0.000 0.809 227 E CB 0.043 29.741 29.700 -0.003 0.000 0.756 227 E HN 0.180 nan 8.360 nan 0.000 0.459 228 F N 1.194 121.030 119.950 -0.191 0.000 2.069 228 F HA -0.253 4.274 4.527 0.000 0.000 0.298 228 F C 2.313 177.947 175.800 -0.276 0.000 1.113 228 F CA 0.770 58.590 58.000 -0.300 0.000 1.214 228 F CB -0.811 37.794 39.000 -0.658 0.000 0.978 228 F HN 0.105 nan 8.300 nan 0.000 0.474 229 I N -0.008 120.516 120.570 -0.076 0.000 2.208 229 I HA -0.277 3.893 4.170 0.000 0.000 0.245 229 I C 2.341 178.273 176.117 -0.308 0.000 1.097 229 I CA 1.314 62.459 61.300 -0.259 0.000 1.363 229 I CB -1.382 36.505 38.000 -0.187 0.000 1.051 229 I HN 0.070 nan 8.210 nan 0.000 0.413 230 K N 1.112 121.422 120.400 -0.150 0.000 2.057 230 K HA -0.091 4.230 4.320 0.000 0.000 0.207 230 K C 2.032 178.566 176.600 -0.110 0.000 1.049 230 K CA 1.192 57.415 56.287 -0.106 0.000 0.931 230 K CB -0.315 32.163 32.500 -0.035 0.000 0.714 230 K HN 0.250 nan 8.250 nan 0.000 0.440 231 I N 0.148 120.665 120.570 -0.089 0.000 2.179 231 I HA -0.282 3.888 4.170 0.000 0.000 0.242 231 I C 2.015 177.994 176.117 -0.230 0.000 1.088 231 I CA 1.185 62.445 61.300 -0.067 0.000 1.357 231 I CB -0.226 37.791 38.000 0.027 0.000 1.051 231 I HN 0.130 nan 8.210 nan 0.000 0.409 232 I N 0.439 120.675 120.570 -0.557 0.000 2.163 232 I HA -0.327 3.843 4.170 0.000 0.000 0.243 232 I C 2.637 178.551 176.117 -0.339 0.000 1.085 232 I CA 1.630 62.401 61.300 -0.882 0.000 1.347 232 I CB -0.429 36.898 38.000 -1.121 0.000 1.044 232 I HN 0.317 nan 8.210 nan 0.000 0.408 233 E N 1.142 121.109 120.200 -0.387 0.000 2.051 233 E HA -0.234 4.116 4.350 0.000 0.000 0.192 233 E C 1.981 178.586 176.600 0.008 0.000 0.991 233 E CA 1.275 57.583 56.400 -0.153 0.000 0.799 233 E CB 0.025 29.647 29.700 -0.131 0.000 0.748 233 E HN 0.468 nan 8.360 nan 0.000 0.449 234 N N -0.000 118.704 118.700 0.007 0.000 2.142 234 N HA -0.133 4.607 4.740 0.000 0.000 0.186 234 N C 1.781 177.378 175.510 0.145 0.000 1.023 234 N CA 1.106 54.198 53.050 0.069 0.000 0.852 234 N CB -0.095 38.426 38.487 0.057 0.000 0.998 234 N HN 0.181 nan 8.380 nan 0.000 0.424 235 A N 1.431 124.376 122.820 0.208 0.000 1.930 235 A HA -0.110 4.210 4.320 0.000 0.000 0.217 235 A C 2.035 179.857 177.584 0.396 0.000 1.175 235 A CA 1.154 53.387 52.037 0.327 0.000 0.627 235 A CB -0.293 19.039 19.000 0.554 0.000 0.815 235 A HN 0.295 nan 8.150 nan 0.000 0.443 236 E N -0.120 120.350 120.200 0.451 0.000 2.072 236 E HA -0.134 4.216 4.350 0.000 0.000 0.190 236 E C 1.715 178.564 176.600 0.416 0.000 0.982 236 E CA 0.873 57.624 56.400 0.585 0.000 0.803 236 E CB -0.169 29.935 29.700 0.673 0.000 0.755 236 E HN 0.518 nan 8.360 nan 0.000 0.453 237 N N 1.304 120.141 118.700 0.228 0.000 2.069 237 N HA -0.183 4.557 4.740 0.000 0.000 0.191 237 N C 1.612 177.219 175.510 0.161 0.000 1.031 237 N CA 1.076 54.207 53.050 0.135 0.000 0.852 237 N CB -0.257 38.272 38.487 0.071 0.000 1.018 237 N HN 0.242 nan 8.380 nan 0.000 0.423 238 E N -0.499 119.813 120.200 0.186 0.000 2.085 238 E HA -0.212 4.138 4.350 0.000 0.000 0.194 238 E C 1.680 178.421 176.600 0.235 0.000 0.994 238 E CA 0.828 57.334 56.400 0.176 0.000 0.801 238 E CB -0.149 29.649 29.700 0.164 0.000 0.743 238 E HN 0.367 nan 8.360 nan 0.000 0.453 239 Y N 1.585 121.984 120.300 0.165 0.000 2.114 239 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 239 Y C 2.302 178.318 175.900 0.194 0.000 1.143 239 Y CA 2.026 60.228 58.100 0.171 0.000 1.135 239 Y CB -0.496 38.094 38.460 0.217 0.000 0.980 239 Y HN -0.025 nan 8.280 nan 0.000 0.499 240 Q N -0.874 118.994 119.800 0.114 0.000 2.124 240 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 240 Q C 1.918 177.919 176.000 0.001 0.000 0.977 240 Q CA 2.194 57.997 55.803 -0.000 0.000 0.850 240 Q CB -0.082 28.691 28.738 0.057 0.000 0.901 240 Q HN 0.506 nan 8.270 nan 0.000 0.429 241 T N 0.353 114.936 114.554 0.047 0.000 2.737 241 T HA -0.102 4.248 4.350 0.000 0.000 0.265 241 T C 1.794 176.520 174.700 0.044 0.000 1.038 241 T CA 1.195 63.320 62.100 0.042 0.000 1.144 241 T CB -0.430 68.471 68.868 0.055 0.000 0.866 241 T HN 0.466 nan 8.240 nan 0.000 0.434 242 A N 1.739 124.596 122.820 0.062 0.000 1.917 242 A HA -0.103 4.217 4.320 0.000 0.000 0.219 242 A C 2.244 179.849 177.584 0.035 0.000 1.182 242 A CA 1.239 53.313 52.037 0.062 0.000 0.633 242 A CB -0.772 18.292 19.000 0.106 0.000 0.819 242 A HN 0.392 nan 8.150 nan 0.000 0.448 243 I N 0.025 120.586 120.570 -0.014 0.000 2.127 243 I HA -0.194 3.976 4.170 0.000 0.000 0.241 243 I C 2.648 178.856 176.117 0.152 0.000 1.075 243 I CA 1.953 63.259 61.300 0.011 0.000 1.334 243 I CB -1.540 36.417 38.000 -0.072 0.000 1.040 243 I HN 0.250 nan 8.210 nan 0.000 0.405 244 S N 0.243 116.006 115.700 0.106 0.000 2.382 244 S HA -0.180 4.290 4.470 0.000 0.000 0.228 244 S C 1.836 176.501 174.600 0.108 0.000 1.027 244 S CA 1.159 59.422 58.200 0.105 0.000 0.991 244 S CB -0.200 63.009 63.200 0.016 0.000 0.823 244 S HN 0.472 nan 8.310 nan 0.000 0.469 245 E N 1.111 121.355 120.200 0.072 0.000 2.077 245 E HA -0.116 4.234 4.350 0.000 0.000 0.193 245 E C 1.783 178.418 176.600 0.058 0.000 0.989 245 E CA 0.959 57.393 56.400 0.056 0.000 0.800 245 E CB -0.167 29.558 29.700 0.042 0.000 0.746 245 E HN 0.338 nan 8.360 nan 0.000 0.452 246 N N 0.099 118.829 118.700 0.050 0.000 2.188 246 N HA -0.139 4.601 4.740 0.000 0.000 0.184 246 N C 1.500 177.004 175.510 -0.010 0.000 1.018 246 N CA 0.883 53.935 53.050 0.003 0.000 0.858 246 N CB -0.385 38.078 38.487 -0.040 0.000 0.989 246 N HN 0.204 nan 8.380 nan 0.000 0.426 247 Y N 1.335 121.621 120.300 -0.023 0.000 2.128 247 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 247 Y C 2.636 178.517 175.900 -0.031 0.000 1.154 247 Y CA 1.613 59.692 58.100 -0.035 0.000 1.149 247 Y CB -0.385 38.046 38.460 -0.048 0.000 0.976 247 Y HN 0.070 nan 8.280 nan 0.000 0.505 248 Q N -0.051 119.837 119.800 0.148 0.000 1.975 248 Q HA -0.175 4.165 4.340 0.000 0.000 0.205 248 Q C 2.217 178.251 176.000 0.057 0.000 0.990 248 Q CA 2.923 58.773 55.803 0.078 0.000 0.845 248 Q CB -0.922 27.848 28.738 0.053 0.000 0.913 248 Q HN 0.436 nan 8.270 nan 0.000 0.420 249 T N 0.649 115.229 114.554 0.043 0.000 2.665 249 T HA -0.242 4.108 4.350 0.000 0.000 0.268 249 T C 1.880 176.602 174.700 0.037 0.000 1.035 249 T CA 1.925 64.044 62.100 0.033 0.000 1.151 249 T CB -0.339 68.541 68.868 0.020 0.000 0.862 249 T HN 0.283 nan 8.240 nan 0.000 0.438 250 M N 0.983 120.596 119.600 0.020 0.000 2.082 250 M HA -0.160 4.320 4.480 0.000 0.000 0.258 250 M C 2.740 179.083 176.300 0.073 0.000 1.069 250 M CA 1.777 57.089 55.300 0.021 0.000 1.102 250 M CB -0.444 32.124 32.600 -0.054 0.000 1.336 250 M HN 0.327 nan 8.290 nan 0.000 0.404 251 S N 0.916 116.650 115.700 0.056 0.000 2.343 251 S HA -0.178 4.292 4.470 0.000 0.000 0.219 251 S C 1.275 175.950 174.600 0.126 0.000 1.033 251 S CA 2.006 60.239 58.200 0.055 0.000 1.014 251 S CB -0.420 62.792 63.200 0.020 0.000 0.915 251 S HN 0.618 nan 8.310 nan 0.000 0.435 252 D N -0.619 119.834 120.400 0.088 0.000 2.328 252 D HA 0.179 4.819 4.640 0.000 0.000 0.221 252 D C 1.184 177.528 176.300 0.074 0.000 1.072 252 D CA 0.412 54.462 54.000 0.084 0.000 0.850 252 D CB 0.061 40.894 40.800 0.054 0.000 0.922 252 D HN 0.397 nan 8.370 nan 0.000 0.516 253 T N -1.108 113.492 114.554 0.078 0.000 3.393 253 T HA 0.007 4.357 4.350 0.000 0.000 0.231 253 T C 1.808 176.544 174.700 0.061 0.000 0.983 253 T CA 1.162 63.295 62.100 0.055 0.000 1.272 253 T CB -0.264 68.627 68.868 0.038 0.000 1.214 253 T HN 0.269 nan 8.240 nan 0.000 0.368 254 T N 0.877 115.474 114.554 0.072 0.000 2.951 254 T HA 0.044 4.394 4.350 0.000 0.000 0.268 254 T C 1.712 176.470 174.700 0.096 0.000 1.073 254 T CA 0.611 62.748 62.100 0.063 0.000 1.134 254 T CB -0.556 68.344 68.868 0.052 0.000 0.884 254 T HN 0.189 nan 8.240 nan 0.000 0.479 255 F N 2.531 122.479 119.950 -0.003 0.000 2.084 255 F HA 0.142 4.669 4.527 0.000 0.000 0.296 255 F C 2.395 178.196 175.800 0.001 0.000 1.111 255 F CA 1.142 59.142 58.000 0.000 0.000 1.224 255 F CB -0.285 38.717 39.000 0.003 0.000 0.991 255 F HN -0.067 nan 8.300 nan 0.000 0.471 256 K N 0.551 120.952 120.400 0.001 0.000 2.218 256 K HA -0.188 4.132 4.320 0.000 0.000 0.205 256 K C 1.787 178.316 176.600 -0.119 0.000 1.046 256 K CA 1.315 57.554 56.287 -0.081 0.000 0.933 256 K CB -0.433 32.080 32.500 0.022 0.000 0.728 256 K HN 0.371 nan 8.250 nan 0.000 0.454 257 A N 0.370 123.141 122.820 -0.083 0.000 2.218 257 A HA 0.108 4.428 4.320 0.000 0.000 0.209 257 A C 1.851 179.376 177.584 -0.097 0.000 1.168 257 A CA 0.153 52.148 52.037 -0.069 0.000 0.804 257 A CB 0.015 18.997 19.000 -0.030 0.000 0.834 257 A HN 0.213 nan 8.150 nan 0.000 0.482 258 L N -1.519 119.604 121.223 -0.167 0.000 2.187 258 L HA 0.216 4.556 4.340 0.000 0.000 0.197 258 L C 1.424 178.189 176.870 -0.176 0.000 1.090 258 L CA 0.484 55.228 54.840 -0.160 0.000 0.781 258 L CB 0.006 41.960 42.059 -0.175 0.000 0.956 258 L HN 0.278 nan 8.230 nan 0.000 0.463 259 R N 0.269 120.602 120.500 -0.278 0.000 2.513 259 R HA 0.362 4.702 4.340 0.000 0.000 0.301 259 R C -0.591 175.581 176.300 -0.214 0.000 0.968 259 R CA -0.650 55.325 56.100 -0.208 0.000 0.872 259 R CB 1.513 31.703 30.300 -0.184 0.000 1.177 259 R HN 0.094 nan 8.270 nan 0.000 0.444 260 R N 1.746 122.169 120.500 -0.129 0.000 2.861 260 R HA -0.096 4.244 4.340 0.000 0.000 0.268 260 R C 1.039 177.292 176.300 -0.080 0.000 1.027 260 R CA 0.237 56.280 56.100 -0.096 0.000 1.163 260 R CB 0.513 30.774 30.300 -0.065 0.000 1.060 260 R HN 0.667 nan 8.270 nan 0.000 0.483 261 Q N 0.552 120.323 119.800 -0.048 0.000 2.123 261 Q HA 0.067 4.407 4.340 0.000 0.000 0.196 261 Q C -0.146 175.848 176.000 -0.009 0.000 0.958 261 Q CA 0.986 56.780 55.803 -0.016 0.000 0.841 261 Q CB 0.416 29.158 28.738 0.007 0.000 0.915 261 Q HN 0.434 nan 8.270 nan 0.000 0.455 262 L N 0.220 121.433 121.223 -0.017 0.000 2.415 262 L HA 0.509 4.849 4.340 0.000 0.000 0.256 262 L C -2.403 174.449 176.870 -0.031 0.000 1.010 262 L CA -2.570 52.259 54.840 -0.017 0.000 0.826 262 L CB 2.153 44.206 42.059 -0.010 0.000 1.405 262 L HN -0.018 nan 8.230 nan 0.000 0.410 263 P HA 0.006 nan 4.420 nan 0.000 0.273 263 P C 0.632 177.906 177.300 -0.042 0.000 1.250 263 P CA -0.324 62.745 63.100 -0.051 0.000 0.793 263 P CB 0.724 32.382 31.700 -0.071 0.000 1.011 264 V N 0.812 120.700 119.914 -0.043 0.000 2.982 264 V HA -0.165 3.955 4.120 0.000 0.000 0.265 264 V C 1.589 177.664 176.094 -0.032 0.000 1.122 264 V CA 2.629 64.908 62.300 -0.035 0.000 1.143 264 V CB -1.570 30.232 31.823 -0.034 0.000 0.726 264 V HN 0.801 nan 8.190 nan 0.000 0.507 265 T N -2.830 111.701 114.554 -0.039 0.000 3.219 265 T HA 0.086 4.436 4.350 0.000 0.000 0.249 265 T C 1.177 175.860 174.700 -0.028 0.000 1.099 265 T CA 0.233 62.312 62.100 -0.035 0.000 0.988 265 T CB -0.480 68.361 68.868 -0.045 0.000 0.999 265 T HN 0.595 nan 8.240 nan 0.000 0.550 266 R N -0.547 119.938 120.500 -0.024 0.000 3.989 266 R HA -0.158 4.182 4.340 0.000 0.000 0.335 266 R C 0.110 176.401 176.300 -0.014 0.000 1.223 266 R CA 1.328 57.418 56.100 -0.017 0.000 0.962 266 R CB -2.416 27.877 30.300 -0.012 0.000 1.393 266 R HN 0.579 nan 8.270 nan 0.000 0.554 267 T N -0.824 113.718 114.554 -0.021 0.000 2.903 267 T HA 0.451 4.801 4.350 0.000 0.000 0.299 267 T C -0.626 174.059 174.700 -0.024 0.000 1.093 267 T CA -0.906 61.184 62.100 -0.016 0.000 1.002 267 T CB 1.480 70.338 68.868 -0.015 0.000 1.127 267 T HN 0.125 nan 8.240 nan 0.000 0.488 268 K N 1.881 122.276 120.400 -0.008 0.000 2.402 268 K HA 0.233 4.553 4.320 0.000 0.000 0.265 268 K C 0.192 176.762 176.600 -0.051 0.000 0.978 268 K CA 0.103 56.388 56.287 -0.003 0.000 0.913 268 K CB 0.191 32.717 32.500 0.043 0.000 0.954 268 K HN 0.473 nan 8.250 nan 0.000 0.511 269 I N 1.730 122.238 120.570 -0.103 0.000 2.556 269 I HA -0.078 4.092 4.170 0.000 0.000 0.284 269 I C 0.481 176.425 176.117 -0.289 0.000 1.114 269 I CA 0.067 61.179 61.300 -0.313 0.000 1.418 269 I CB 0.491 38.087 38.000 -0.673 0.000 1.394 269 I HN 0.528 nan 8.210 nan 0.000 0.552 270 D N 6.277 126.528 120.400 -0.248 0.000 2.352 270 D HA 0.009 4.649 4.640 0.000 0.000 0.245 270 D C 0.397 176.596 176.300 -0.168 0.000 1.224 270 D CA -0.139 53.789 54.000 -0.120 0.000 0.879 270 D CB 0.523 41.282 40.800 -0.068 0.000 1.057 270 D HN 0.402 nan 8.370 nan 0.000 0.491 271 W N 3.044 124.344 121.300 -0.000 0.000 2.584 271 W HA -0.007 4.653 4.660 0.000 0.000 0.264 271 W C 2.022 178.541 176.519 -0.000 0.000 1.264 271 W CA -0.306 57.039 57.345 -0.000 0.000 1.306 271 W CB 0.007 29.467 29.460 0.000 0.000 1.110 271 W HN 0.402 nan 8.180 nan 0.000 0.606 272 N N 0.847 119.657 118.700 0.184 0.000 2.120 272 N HA -0.159 4.581 4.740 0.000 0.000 0.188 272 N C 1.458 177.006 175.510 0.063 0.000 1.024 272 N CA 1.481 54.596 53.050 0.108 0.000 0.852 272 N CB -0.497 38.034 38.487 0.073 0.000 1.003 272 N HN 0.292 nan 8.380 nan 0.000 0.424 273 K N 0.872 121.285 120.400 0.022 0.000 2.057 273 K HA -0.012 4.308 4.320 0.000 0.000 0.207 273 K C 2.152 178.744 176.600 -0.013 0.000 1.049 273 K CA 0.710 56.990 56.287 -0.011 0.000 0.931 273 K CB -0.118 32.355 32.500 -0.045 0.000 0.714 273 K HN 0.165 nan 8.250 nan 0.000 0.440 274 I N 1.049 121.604 120.570 -0.024 0.000 2.286 274 I HA -0.263 3.907 4.170 0.000 0.000 0.248 274 I C 1.865 178.018 176.117 0.060 0.000 1.115 274 I CA 1.236 62.527 61.300 -0.015 0.000 1.392 274 I CB -0.038 37.919 38.000 -0.072 0.000 1.065 274 I HN 0.137 nan 8.210 nan 0.000 0.418 275 L N -0.254 121.027 121.223 0.098 0.000 2.591 275 L HA 0.059 4.399 4.340 0.000 0.000 0.228 275 L C 0.718 177.620 176.870 0.053 0.000 1.133 275 L CA -0.070 54.825 54.840 0.091 0.000 0.880 275 L CB -0.237 41.889 42.059 0.111 0.000 1.033 275 L HN 0.263 nan 8.230 nan 0.000 0.450 276 S N 0.000 115.722 115.700 0.037 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.214 58.200 0.024 0.000 1.107 276 S CB 0.000 63.214 63.200 0.023 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517