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 3aa0_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 0.000 176.293 176.300 -0.011 0.000 0.893 7 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 7 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 8 V N 3.482 123.388 119.914 -0.013 0.000 2.432 8 V HA 0.342 4.478 4.120 0.027 0.000 0.275 8 V C 0.629 176.711 176.094 -0.020 0.000 1.043 8 V CA -0.382 61.907 62.300 -0.018 0.000 0.925 8 V CB 1.239 33.049 31.823 -0.023 0.000 0.985 8 V HN 0.649 nan 8.190 nan 0.000 0.466 9 S N 2.460 118.147 115.700 -0.021 0.000 2.573 9 S HA 0.049 4.535 4.470 0.027 0.000 0.277 9 S C 0.778 175.364 174.600 -0.024 0.000 1.346 9 S CA -0.224 57.964 58.200 -0.020 0.000 1.034 9 S CB 0.762 63.950 63.200 -0.020 0.000 0.879 9 S HN 0.700 nan 8.310 nan 0.000 0.528 10 D N 1.061 121.449 120.400 -0.020 0.000 2.117 10 D HA -0.140 4.515 4.640 0.027 0.000 0.197 10 D C 2.042 178.328 176.300 -0.022 0.000 0.987 10 D CA 1.816 55.804 54.000 -0.020 0.000 0.829 10 D CB -0.347 40.445 40.800 -0.014 0.000 0.961 10 D HN 0.943 nan 8.370 nan 0.000 0.460 11 E N 0.782 120.969 120.200 -0.022 0.000 2.110 11 E HA -0.203 4.163 4.350 0.027 0.000 0.193 11 E C 1.600 178.181 176.600 -0.032 0.000 0.988 11 E CA 0.904 57.290 56.400 -0.024 0.000 0.804 11 E CB -0.013 29.673 29.700 -0.024 0.000 0.745 11 E HN 0.075 nan 8.360 nan 0.000 0.458 12 E N 1.257 121.435 120.200 -0.037 0.000 2.072 12 E HA -0.125 4.241 4.350 0.027 0.000 0.191 12 E C 1.987 178.545 176.600 -0.070 0.000 0.985 12 E CA 0.958 57.328 56.400 -0.050 0.000 0.801 12 E CB -0.052 29.621 29.700 -0.045 0.000 0.750 12 E HN 0.349 nan 8.360 nan 0.000 0.452 13 K N 0.278 120.642 120.400 -0.060 0.000 2.057 13 K HA -0.090 4.245 4.320 0.027 0.000 0.207 13 K C 2.166 178.714 176.600 -0.086 0.000 1.049 13 K CA 1.058 57.300 56.287 -0.075 0.000 0.931 13 K CB -0.247 32.223 32.500 -0.050 0.000 0.714 13 K HN -0.021 nan 8.250 nan 0.000 0.440 14 V N 1.625 121.508 119.914 -0.050 0.000 2.719 14 V HA -0.160 3.976 4.120 0.027 0.000 0.252 14 V C 2.356 178.435 176.094 -0.026 0.000 1.065 14 V CA 1.212 63.496 62.300 -0.028 0.000 1.086 14 V CB -0.359 31.470 31.823 0.009 0.000 0.700 14 V HN 0.264 nan 8.190 nan 0.000 0.467 15 R N -0.062 120.413 120.500 -0.042 0.000 2.083 15 R HA -0.152 4.204 4.340 0.027 0.000 0.237 15 R C 2.189 178.405 176.300 -0.140 0.000 1.137 15 R CA 2.376 58.448 56.100 -0.045 0.000 0.951 15 R CB -0.397 29.871 30.300 -0.053 0.000 0.851 15 R HN 0.538 nan 8.270 nan 0.000 0.434 16 I N 0.836 121.269 120.570 -0.228 0.000 2.226 16 I HA -0.233 3.953 4.170 0.027 0.000 0.245 16 I C 2.626 178.388 176.117 -0.592 0.000 1.100 16 I CA 1.256 62.278 61.300 -0.464 0.000 1.374 16 I CB -0.377 37.338 38.000 -0.475 0.000 1.057 16 I HN 0.316 nan 8.210 nan 0.000 0.413 17 A N 0.745 123.368 122.820 -0.329 0.000 1.908 17 A HA -0.212 4.124 4.320 0.027 0.000 0.218 17 A C 2.529 180.042 177.584 -0.118 0.000 1.181 17 A CA 2.033 53.956 52.037 -0.191 0.000 0.627 17 A CB -0.878 18.076 19.000 -0.077 0.000 0.818 17 A HN 0.443 nan 8.150 nan 0.000 0.445 18 A N -0.359 122.407 122.820 -0.090 0.000 1.898 18 A HA -0.145 4.191 4.320 0.027 0.000 0.216 18 A C 2.133 179.635 177.584 -0.136 0.000 1.181 18 A CA 1.955 53.949 52.037 -0.071 0.000 0.620 18 A CB -0.459 18.548 19.000 0.010 0.000 0.819 18 A HN 0.573 nan 8.150 nan 0.000 0.442 19 K N -0.812 119.462 120.400 -0.210 0.000 2.009 19 K HA -0.146 4.190 4.320 0.027 0.000 0.210 19 K C 1.806 178.206 176.600 -0.335 0.000 1.049 19 K CA 1.791 57.873 56.287 -0.342 0.000 0.929 19 K CB -0.399 31.890 32.500 -0.350 0.000 0.714 19 K HN 0.542 nan 8.250 nan 0.000 0.440 20 F N 0.823 120.620 119.950 -0.254 0.000 2.126 20 F HA -0.215 4.330 4.527 0.029 0.000 0.299 20 F C 2.319 178.003 175.800 -0.193 0.000 1.096 20 F CA 0.500 58.385 58.000 -0.192 0.000 1.255 20 F CB -0.156 38.760 39.000 -0.140 0.000 0.997 20 F HN 0.029 nan 8.300 nan 0.000 0.479 21 I N 0.368 120.935 120.570 -0.004 0.000 2.286 21 I HA -0.297 3.889 4.170 0.027 0.000 0.248 21 I C 2.559 178.613 176.117 -0.105 0.000 1.115 21 I CA 1.906 63.101 61.300 -0.175 0.000 1.392 21 I CB -0.572 37.356 38.000 -0.120 0.000 1.065 21 I HN 0.220 nan 8.210 nan 0.000 0.418 22 T N -3.375 111.190 114.554 0.019 0.000 3.072 22 T HA -0.136 4.230 4.350 0.027 0.000 0.266 22 T C 1.265 176.205 174.700 0.401 0.000 1.127 22 T CA 1.017 63.252 62.100 0.225 0.000 1.107 22 T CB -0.577 68.373 68.868 0.136 0.000 0.910 22 T HN 0.503 nan 8.240 nan 0.000 0.513 23 H N 0.569 119.722 119.070 0.138 0.000 2.520 23 H HA 0.625 5.197 4.556 0.026 0.000 0.284 23 H C 1.011 176.368 175.328 0.048 0.000 1.037 23 H CA -0.708 55.401 56.048 0.102 0.000 1.168 23 H CB 0.268 30.081 29.762 0.086 0.000 1.497 23 H HN 0.462 nan 8.280 nan 0.000 0.547 24 A N 3.029 125.935 122.820 0.145 0.000 2.546 24 A HA 0.113 4.449 4.320 0.027 0.000 0.243 24 A C -1.935 175.739 177.584 0.151 0.000 1.063 24 A CA -1.008 51.033 52.037 0.007 0.000 0.757 24 A CB 0.072 18.919 19.000 -0.255 0.000 0.991 24 A HN 0.153 nan 8.150 nan 0.000 0.503 25 P HA 0.253 nan 4.420 nan 0.000 0.272 25 P C -2.750 174.629 177.300 0.133 0.000 1.240 25 P CA -1.565 61.549 63.100 0.024 0.000 0.791 25 P CB -0.579 31.020 31.700 -0.169 0.000 0.978 26 P HA 0.036 nan 4.420 nan 0.000 0.264 26 P C 1.015 178.192 177.300 -0.205 0.000 1.193 26 P CA 1.160 64.378 63.100 0.198 0.000 0.763 26 P CB -0.268 31.689 31.700 0.429 0.000 0.810 27 G N 2.706 111.083 108.800 -0.706 0.000 2.184 27 G HA2 -0.283 3.692 3.960 0.027 0.000 0.264 27 G HA3 -0.283 3.692 3.960 0.027 0.000 0.264 27 G C 0.341 174.961 174.900 -0.468 0.000 0.975 27 G CA 0.066 44.372 45.100 -1.323 0.000 0.642 27 G HN 0.602 nan 8.290 nan 0.000 0.536 28 E N -1.104 118.968 120.200 -0.212 0.000 2.789 28 E HA 0.360 4.726 4.350 0.027 0.000 0.208 28 E C 1.198 177.712 176.600 -0.143 0.000 0.988 28 E CA -0.715 55.597 56.400 -0.147 0.000 1.092 28 E CB 0.188 29.796 29.700 -0.153 0.000 1.066 28 E HN 0.382 nan 8.360 nan 0.000 0.465 29 F N 1.908 121.687 119.950 -0.285 0.000 2.095 29 F HA -0.208 4.335 4.527 0.026 0.000 0.298 29 F C 1.570 177.207 175.800 -0.272 0.000 1.104 29 F CA 1.889 59.622 58.000 -0.444 0.000 1.232 29 F CB 0.024 38.632 39.000 -0.653 0.000 0.987 29 F HN 0.050 nan 8.300 nan 0.000 0.475 30 N N -0.419 118.309 118.700 0.048 0.000 2.166 30 N HA -0.181 4.575 4.740 0.027 0.000 0.186 30 N C 1.469 176.971 175.510 -0.014 0.000 1.019 30 N CA 1.242 54.339 53.050 0.077 0.000 0.856 30 N CB -0.098 38.454 38.487 0.108 0.000 0.993 30 N HN 0.323 nan 8.380 nan 0.000 0.426 31 E N 0.374 120.528 120.200 -0.077 0.000 2.072 31 E HA -0.082 4.284 4.350 0.027 0.000 0.191 31 E C 2.036 178.546 176.600 -0.150 0.000 0.985 31 E CA 0.555 56.902 56.400 -0.088 0.000 0.801 31 E CB -0.132 29.515 29.700 -0.088 0.000 0.750 31 E HN 0.080 nan 8.360 nan 0.000 0.452 32 V N 0.687 120.460 119.914 -0.236 0.000 2.358 32 V HA -0.223 3.913 4.120 0.027 0.000 0.246 32 V C 1.947 177.870 176.094 -0.285 0.000 1.047 32 V CA 1.710 63.843 62.300 -0.279 0.000 1.035 32 V CB -0.466 31.149 31.823 -0.346 0.000 0.658 32 V HN 0.253 nan 8.190 nan 0.000 0.452 33 F N 1.772 121.420 119.950 -0.504 0.000 2.102 33 F HA -0.193 4.349 4.527 0.026 0.000 0.298 33 F C 2.108 177.807 175.800 -0.168 0.000 1.105 33 F CA 2.228 59.980 58.000 -0.413 0.000 1.239 33 F CB -0.605 38.098 39.000 -0.494 0.000 0.991 33 F HN 0.227 nan 8.300 nan 0.000 0.474 34 N N -0.132 118.448 118.700 -0.201 0.000 2.188 34 N HA -0.190 4.565 4.740 0.027 0.000 0.184 34 N C 1.312 176.679 175.510 -0.238 0.000 1.018 34 N CA 1.092 54.013 53.050 -0.215 0.000 0.858 34 N CB -0.183 38.281 38.487 -0.038 0.000 0.989 34 N HN 0.274 nan 8.380 nan 0.000 0.426 35 D N 0.555 120.837 120.400 -0.198 0.000 2.097 35 D HA -0.101 4.555 4.640 0.027 0.000 0.195 35 D C 2.088 178.285 176.300 -0.172 0.000 0.989 35 D CA 0.799 54.703 54.000 -0.159 0.000 0.827 35 D CB -0.442 40.269 40.800 -0.149 0.000 0.966 35 D HN 0.025 nan 8.370 nan 0.000 0.456 36 V N 1.007 120.790 119.914 -0.218 0.000 2.343 36 V HA -0.214 3.921 4.120 0.027 0.000 0.247 36 V C 2.571 178.525 176.094 -0.233 0.000 1.051 36 V CA 1.510 63.714 62.300 -0.160 0.000 1.036 36 V CB -0.441 31.307 31.823 -0.124 0.000 0.654 36 V HN 0.145 nan 8.190 nan 0.000 0.451 37 R N -0.079 120.162 120.500 -0.432 0.000 2.096 37 R HA -0.185 4.171 4.340 0.027 0.000 0.240 37 R C 2.270 178.456 176.300 -0.191 0.000 1.139 37 R CA 1.896 57.769 56.100 -0.378 0.000 0.952 37 R CB -0.332 29.645 30.300 -0.539 0.000 0.854 37 R HN 0.449 nan 8.270 nan 0.000 0.436 38 L N 0.536 121.662 121.223 -0.162 0.000 2.141 38 L HA -0.147 4.209 4.340 0.027 0.000 0.209 38 L C 2.410 179.239 176.870 -0.068 0.000 1.094 38 L CA 0.840 55.624 54.840 -0.094 0.000 0.763 38 L CB -0.240 41.772 42.059 -0.079 0.000 0.908 38 L HN 0.274 nan 8.230 nan 0.000 0.437 39 L N -0.954 120.228 121.223 -0.069 0.000 2.027 39 L HA -0.220 4.136 4.340 0.027 0.000 0.206 39 L C 2.492 179.343 176.870 -0.033 0.000 1.074 39 L CA 0.826 55.644 54.840 -0.036 0.000 0.745 39 L CB -0.395 41.658 42.059 -0.010 0.000 0.898 39 L HN 0.241 nan 8.230 nan 0.000 0.433 40 L N 0.453 121.647 121.223 -0.048 0.000 2.093 40 L HA -0.127 4.229 4.340 0.027 0.000 0.208 40 L C 1.179 178.028 176.870 -0.036 0.000 1.085 40 L CA 1.245 56.060 54.840 -0.041 0.000 0.755 40 L CB -0.625 41.404 42.059 -0.050 0.000 0.904 40 L HN 0.448 nan 8.230 nan 0.000 0.435 41 N N 0.798 119.472 118.700 -0.043 0.000 2.721 41 N HA -0.278 4.478 4.740 0.027 0.000 0.249 41 N C -0.565 174.932 175.510 -0.022 0.000 1.072 41 N CA 0.919 53.949 53.050 -0.032 0.000 0.710 41 N CB -1.671 36.801 38.487 -0.025 0.000 0.993 41 N HN 0.579 nan 8.380 nan 0.000 0.547 42 N N 0.211 118.898 118.700 -0.022 0.000 2.751 42 N HA 0.161 4.917 4.740 0.027 0.000 0.238 42 N C -0.284 175.225 175.510 -0.003 0.000 1.351 42 N CA -0.373 52.671 53.050 -0.010 0.000 0.751 42 N CB 0.616 39.097 38.487 -0.010 0.000 1.342 42 N HN 0.024 nan 8.380 nan 0.000 0.540 43 D N 0.615 121.017 120.400 0.003 0.000 2.149 43 D HA -0.092 4.564 4.640 0.027 0.000 0.198 43 D C 1.155 177.472 176.300 0.028 0.000 0.990 43 D CA 1.079 55.090 54.000 0.019 0.000 0.839 43 D CB 0.368 41.182 40.800 0.023 0.000 0.948 43 D HN 0.468 nan 8.370 nan 0.000 0.460 44 N N 0.309 119.020 118.700 0.018 0.000 2.270 44 N HA -0.081 4.675 4.740 0.027 0.000 0.181 44 N C 1.843 177.364 175.510 0.018 0.000 1.016 44 N CA 0.141 53.202 53.050 0.017 0.000 0.870 44 N CB -0.200 38.294 38.487 0.010 0.000 0.979 44 N HN 0.176 nan 8.380 nan 0.000 0.431 45 L N 0.858 122.090 121.223 0.015 0.000 2.027 45 L HA -0.006 4.350 4.340 0.027 0.000 0.206 45 L C 2.005 178.894 176.870 0.032 0.000 1.074 45 L CA 1.200 56.050 54.840 0.016 0.000 0.745 45 L CB -0.875 41.187 42.059 0.005 0.000 0.898 45 L HN 0.038 nan 8.230 nan 0.000 0.433 46 L N -0.450 120.797 121.223 0.040 0.000 2.042 46 L HA -0.192 4.164 4.340 0.027 0.000 0.210 46 L C 2.692 179.625 176.870 0.104 0.000 1.076 46 L CA 1.680 56.565 54.840 0.074 0.000 0.749 46 L CB -0.664 41.439 42.059 0.074 0.000 0.893 46 L HN 0.264 nan 8.230 nan 0.000 0.432 47 R N -0.031 120.515 120.500 0.076 0.000 2.073 47 R HA -0.161 4.195 4.340 0.027 0.000 0.234 47 R C 2.253 178.581 176.300 0.046 0.000 1.134 47 R CA 1.793 57.924 56.100 0.052 0.000 0.952 47 R CB -0.518 29.798 30.300 0.026 0.000 0.850 47 R HN 0.615 nan 8.270 nan 0.000 0.433 48 E N -1.319 118.907 120.200 0.042 0.000 2.000 48 E HA -0.144 4.222 4.350 0.027 0.000 0.199 48 E C 1.600 178.238 176.600 0.064 0.000 1.011 48 E CA 1.577 57.999 56.400 0.037 0.000 0.836 48 E CB -0.520 29.193 29.700 0.021 0.000 0.778 48 E HN 0.476 nan 8.360 nan 0.000 0.462 49 G N -0.565 108.279 108.800 0.074 0.000 2.650 49 G HA2 0.042 4.018 3.960 0.027 0.000 0.214 49 G HA3 0.042 4.018 3.960 0.027 0.000 0.214 49 G C 0.843 175.892 174.900 0.248 0.000 1.136 49 G CA 0.573 45.733 45.100 0.101 0.000 0.789 49 G HN 0.360 nan 8.290 nan 0.000 0.536 50 A N -0.336 122.630 122.820 0.243 0.000 2.616 50 A HA 0.772 5.108 4.320 0.027 0.000 0.294 50 A C 1.781 179.486 177.584 0.202 0.000 1.091 50 A CA 0.899 53.076 52.037 0.232 0.000 0.971 50 A CB 0.094 19.203 19.000 0.183 0.000 1.222 50 A HN 0.357 nan 8.150 nan 0.000 0.521 51 A N 0.663 123.636 122.820 0.255 0.000 1.855 51 A HA -0.116 4.220 4.320 0.027 0.000 0.215 51 A C 1.831 179.506 177.584 0.151 0.000 1.191 51 A CA 1.844 53.955 52.037 0.124 0.000 0.613 51 A CB -1.182 17.875 19.000 0.094 0.000 0.829 51 A HN 0.951 nan 8.150 nan 0.000 0.442 52 H N -1.449 117.661 119.070 0.065 0.000 2.492 52 H HA 0.099 4.672 4.556 0.027 0.000 0.296 52 H C 1.836 177.235 175.328 0.117 0.000 1.095 52 H CA 1.291 57.377 56.048 0.062 0.000 1.281 52 H CB -0.307 29.482 29.762 0.044 0.000 1.374 52 H HN 0.397 nan 8.280 nan 0.000 0.545 53 A N 0.896 123.505 122.820 -0.351 0.000 1.898 53 A HA -0.058 4.277 4.320 0.027 0.000 0.216 53 A C 1.885 179.570 177.584 0.169 0.000 1.181 53 A CA 1.125 53.050 52.037 -0.186 0.000 0.620 53 A CB -0.813 18.101 19.000 -0.143 0.000 0.819 53 A HN 0.377 nan 8.150 nan 0.000 0.442 54 F N 0.317 120.279 119.950 0.020 0.000 2.075 54 F HA -0.111 4.433 4.527 0.028 0.000 0.297 54 F C 2.852 178.604 175.800 -0.080 0.000 1.113 54 F CA 1.017 59.038 58.000 0.035 0.000 1.218 54 F CB -0.844 38.144 39.000 -0.021 0.000 0.984 54 F HN 0.252 nan 8.300 nan 0.000 0.472 55 A N -0.776 121.972 122.820 -0.120 0.000 1.902 55 A HA -0.274 4.062 4.320 0.027 0.000 0.217 55 A C 2.091 179.641 177.584 -0.056 0.000 1.181 55 A CA 1.879 53.583 52.037 -0.555 0.000 0.623 55 A CB -0.899 17.763 19.000 -0.564 0.000 0.818 55 A HN 0.400 nan 8.150 nan 0.000 0.443 56 Q N -1.445 118.380 119.800 0.042 0.000 2.050 56 Q HA -0.204 4.152 4.340 0.027 0.000 0.202 56 Q C 1.852 177.929 176.000 0.129 0.000 0.980 56 Q CA 2.258 58.116 55.803 0.092 0.000 0.840 56 Q CB -0.618 28.175 28.738 0.091 0.000 0.898 56 Q HN 0.728 nan 8.270 nan 0.000 0.424 57 Y N 0.652 120.987 120.300 0.058 0.000 2.128 57 Y HA -0.252 4.314 4.550 0.026 0.000 0.284 57 Y C 1.606 177.547 175.900 0.068 0.000 1.154 57 Y CA 2.391 60.541 58.100 0.083 0.000 1.149 57 Y CB -0.389 38.157 38.460 0.143 0.000 0.976 57 Y HN 0.318 nan 8.280 nan 0.000 0.505 58 N N -0.589 118.220 118.700 0.182 0.000 2.166 58 N HA -0.197 4.559 4.740 0.027 0.000 0.186 58 N C 1.773 177.321 175.510 0.064 0.000 1.019 58 N CA 1.649 54.786 53.050 0.145 0.000 0.856 58 N CB -0.200 38.518 38.487 0.385 0.000 0.993 58 N HN 0.398 nan 8.380 nan 0.000 0.426 59 M N 0.338 120.000 119.600 0.103 0.000 2.200 59 M HA -0.087 4.409 4.480 0.027 0.000 0.265 59 M C 1.042 177.431 176.300 0.148 0.000 1.066 59 M CA 1.093 56.473 55.300 0.134 0.000 1.127 59 M CB -0.061 32.641 32.600 0.170 0.000 1.379 59 M HN 0.043 nan 8.290 nan 0.000 0.420 60 D N 0.282 120.697 120.400 0.026 0.000 2.144 60 D HA -0.132 4.524 4.640 0.027 0.000 0.199 60 D C 1.917 178.102 176.300 -0.192 0.000 0.984 60 D CA 1.115 55.073 54.000 -0.070 0.000 0.834 60 D CB -0.149 40.591 40.800 -0.100 0.000 0.955 60 D HN 0.314 nan 8.370 nan 0.000 0.465 61 Q N -0.519 119.160 119.800 -0.202 0.000 2.360 61 Q HA 0.098 4.454 4.340 0.027 0.000 0.202 61 Q C 0.232 176.269 176.000 0.061 0.000 0.915 61 Q CA -0.298 55.377 55.803 -0.213 0.000 0.943 61 Q CB 0.185 28.681 28.738 -0.402 0.000 1.064 61 Q HN 0.477 nan 8.270 nan 0.000 0.511 62 F N 1.113 121.054 119.950 -0.014 0.000 3.039 62 F HA -0.235 4.308 4.527 0.027 0.000 0.287 62 F C -0.104 175.719 175.800 0.038 0.000 0.956 62 F CA -0.120 57.906 58.000 0.043 0.000 0.971 62 F CB -1.890 37.180 39.000 0.115 0.000 0.943 62 F HN -0.102 nan 8.300 nan 0.000 0.766 63 T N 2.742 117.386 114.554 0.149 0.000 2.831 63 T HA 0.089 4.455 4.350 0.027 0.000 0.291 63 T C -1.815 172.890 174.700 0.008 0.000 0.981 63 T CA -0.465 61.689 62.100 0.090 0.000 1.174 63 T CB 0.673 69.574 68.868 0.055 0.000 0.929 63 T HN 0.070 nan 8.240 nan 0.000 0.532 64 P HA 0.464 nan 4.420 nan 0.000 0.285 64 P C -0.888 176.316 177.300 -0.160 0.000 1.259 64 P CA -0.501 62.526 63.100 -0.121 0.000 0.794 64 P CB 1.287 32.868 31.700 -0.199 0.000 0.940 65 V N 2.849 122.616 119.914 -0.246 0.000 2.841 65 V HA 0.487 4.623 4.120 0.027 0.000 0.310 65 V C -0.722 175.214 176.094 -0.263 0.000 1.090 65 V CA -1.085 61.110 62.300 -0.176 0.000 0.930 65 V CB 2.398 34.178 31.823 -0.072 0.000 1.014 65 V HN 0.393 nan 8.190 nan 0.000 0.425 66 K N 5.532 125.821 120.400 -0.184 0.000 2.201 66 K HA 0.597 4.933 4.320 0.027 0.000 0.278 66 K C -0.925 175.578 176.600 -0.162 0.000 1.027 66 K CA -0.105 56.081 56.287 -0.169 0.000 0.909 66 K CB 0.874 33.313 32.500 -0.100 0.000 1.062 66 K HN 0.642 nan 8.250 nan 0.000 0.465 67 I N 3.724 124.186 120.570 -0.179 0.000 2.312 67 I HA 0.172 4.358 4.170 0.027 0.000 0.290 67 I C 0.201 176.353 176.117 0.057 0.000 1.008 67 I CA -0.839 60.381 61.300 -0.133 0.000 1.226 67 I CB 1.499 39.326 38.000 -0.287 0.000 1.371 67 I HN 0.663 nan 8.210 nan 0.000 0.468 68 E N 4.925 125.154 120.200 0.048 0.000 2.480 68 E HA 0.174 4.540 4.350 0.027 0.000 0.258 68 E C 1.145 177.779 176.600 0.056 0.000 0.984 68 E CA 1.242 57.668 56.400 0.044 0.000 0.930 68 E CB 0.349 30.062 29.700 0.021 0.000 0.936 68 E HN 0.889 nan 8.360 nan 0.000 0.466 69 G N 3.276 112.054 108.800 -0.036 0.000 2.213 69 G HA2 -0.263 3.713 3.960 0.027 0.000 0.226 69 G HA3 -0.263 3.713 3.960 0.027 0.000 0.226 69 G C -0.646 174.007 174.900 -0.412 0.000 0.992 69 G CA 0.095 45.056 45.100 -0.232 0.000 0.632 69 G HN 0.500 nan 8.290 nan 0.000 0.511 70 Y N 1.642 121.916 120.300 -0.043 0.000 2.429 70 Y HA 0.589 5.154 4.550 0.026 0.000 0.342 70 Y C 0.229 176.103 175.900 -0.043 0.000 1.004 70 Y CA -1.251 56.824 58.100 -0.043 0.000 1.075 70 Y CB 1.193 39.619 38.460 -0.058 0.000 1.214 70 Y HN -0.029 nan 8.280 nan 0.000 0.455 71 D N 2.102 122.567 120.400 0.108 0.000 2.423 71 D HA 0.057 4.713 4.640 0.027 0.000 0.238 71 D C 0.301 176.641 176.300 0.066 0.000 1.142 71 D CA 0.836 54.875 54.000 0.065 0.000 0.884 71 D CB 0.575 41.406 40.800 0.051 0.000 1.199 71 D HN 0.697 nan 8.370 nan 0.000 0.438 72 D N -0.120 120.319 120.400 0.064 0.000 3.582 72 D HA -0.212 4.444 4.640 0.027 0.000 0.258 72 D C -0.718 175.566 176.300 -0.027 0.000 1.930 72 D CA 1.100 55.152 54.000 0.086 0.000 1.144 72 D CB 0.068 40.947 40.800 0.131 0.000 0.858 72 D HN 0.419 nan 8.370 nan 0.000 1.045 73 Q N -1.350 118.386 119.800 -0.106 0.000 2.484 73 Q HA 0.683 5.039 4.340 0.027 0.000 0.285 73 Q C -1.281 174.583 176.000 -0.226 0.000 1.097 73 Q CA -1.005 54.608 55.803 -0.318 0.000 0.802 73 Q CB 2.893 31.151 28.738 -0.799 0.000 1.444 73 Q HN 0.380 nan 8.270 nan 0.000 0.429 74 V N 1.784 121.544 119.914 -0.257 0.000 2.715 74 V HA 0.533 4.669 4.120 0.027 0.000 0.310 74 V C -1.127 174.873 176.094 -0.157 0.000 1.054 74 V CA -0.723 61.477 62.300 -0.167 0.000 0.928 74 V CB 1.523 33.256 31.823 -0.150 0.000 1.007 74 V HN 0.605 nan 8.190 nan 0.000 0.437 75 L N 5.815 126.988 121.223 -0.085 0.000 2.350 75 L HA 0.481 4.837 4.340 0.027 0.000 0.275 75 L C -0.303 176.506 176.870 -0.102 0.000 1.099 75 L CA -0.666 54.125 54.840 -0.080 0.000 0.808 75 L CB 1.271 43.283 42.059 -0.079 0.000 1.149 75 L HN 0.417 nan 8.230 nan 0.000 0.442 76 I N 2.623 123.053 120.570 -0.234 0.000 2.337 76 I HA 0.246 4.432 4.170 0.027 0.000 0.291 76 I C 0.516 176.560 176.117 -0.122 0.000 1.046 76 I CA 0.303 61.343 61.300 -0.433 0.000 1.324 76 I CB 0.613 38.106 38.000 -0.846 0.000 1.409 76 I HN 0.689 nan 8.210 nan 0.000 0.494 77 T N 1.641 116.207 114.554 0.019 0.000 2.864 77 T HA 0.320 4.686 4.350 0.027 0.000 0.299 77 T C 0.903 175.664 174.700 0.101 0.000 1.166 77 T CA -0.725 61.428 62.100 0.088 0.000 1.007 77 T CB 1.912 70.763 68.868 -0.028 0.000 1.219 77 T HN 0.673 nan 8.240 nan 0.000 0.506 78 E N 0.365 120.531 120.200 -0.057 0.000 2.209 78 E HA -0.277 4.089 4.350 0.027 0.000 0.196 78 E C 1.165 177.574 176.600 -0.318 0.000 0.993 78 E CA 1.480 57.774 56.400 -0.176 0.000 0.819 78 E CB -0.541 28.993 29.700 -0.276 0.000 0.745 78 E HN 0.752 nan 8.360 nan 0.000 0.477 79 H N 0.253 119.172 119.070 -0.252 0.000 2.462 79 H HA 0.049 4.621 4.556 0.026 0.000 0.292 79 H C 2.104 177.062 175.328 -0.616 0.000 1.049 79 H CA 1.319 57.013 56.048 -0.591 0.000 1.334 79 H CB 0.037 29.136 29.762 -1.106 0.000 1.404 79 H HN 0.443 nan 8.280 nan 0.000 0.544 80 G N 0.231 108.904 108.800 -0.213 0.000 2.986 80 G HA2 -0.108 3.868 3.960 0.027 0.000 0.213 80 G HA3 -0.108 3.868 3.960 0.027 0.000 0.213 80 G C 0.257 175.166 174.900 0.015 0.000 1.156 80 G CA -0.181 45.001 45.100 0.138 0.000 0.763 80 G HN 0.158 nan 8.290 nan 0.000 0.547 81 D N 0.777 121.088 120.400 -0.149 0.000 2.382 81 D HA 0.121 4.777 4.640 0.027 0.000 0.259 81 D C 1.227 177.282 176.300 -0.408 0.000 1.224 81 D CA -0.105 53.546 54.000 -0.581 0.000 0.894 81 D CB 0.884 41.498 40.800 -0.310 0.000 1.127 81 D HN 0.065 nan 8.370 nan 0.000 0.487 82 L N 2.987 123.914 121.223 -0.493 0.000 2.607 82 L HA 0.293 4.649 4.340 0.027 0.000 0.228 82 L C 1.295 178.029 176.870 -0.227 0.000 1.123 82 L CA 0.225 54.899 54.840 -0.275 0.000 0.890 82 L CB -0.357 41.565 42.059 -0.228 0.000 1.103 82 L HN 0.675 nan 8.230 nan 0.000 0.468 83 G N 0.131 108.766 108.800 -0.275 0.000 2.712 83 G HA2 -0.224 3.752 3.960 0.027 0.000 0.686 83 G HA3 -0.224 3.752 3.960 0.027 0.000 0.686 83 G C -0.043 174.770 174.900 -0.145 0.000 1.321 83 G CA -0.500 44.498 45.100 -0.171 0.000 0.813 83 G HN 0.275 nan 8.290 nan 0.000 0.599 84 N N -0.942 117.710 118.700 -0.079 0.000 2.735 84 N HA -0.066 4.690 4.740 0.027 0.000 0.248 84 N C 1.830 177.325 175.510 -0.024 0.000 1.083 84 N CA 3.084 56.110 53.050 -0.040 0.000 0.703 84 N CB -1.246 37.218 38.487 -0.039 0.000 1.005 84 N HN 2.655 nan 8.380 nan 0.000 0.550 85 G N -1.420 107.377 108.800 -0.005 0.000 2.162 85 G HA2 -0.376 3.600 3.960 0.027 0.000 0.260 85 G HA3 -0.376 3.600 3.960 0.027 0.000 0.260 85 G C 0.131 175.055 174.900 0.039 0.000 0.976 85 G CA 0.685 45.841 45.100 0.093 0.000 0.655 85 G HN 0.604 nan 8.290 nan 0.000 0.533 86 R N -1.112 119.294 120.500 -0.157 0.000 2.668 86 R HA 0.769 5.125 4.340 0.027 0.000 0.279 86 R C -0.824 175.129 176.300 -0.578 0.000 0.976 86 R CA -0.573 55.391 56.100 -0.227 0.000 0.978 86 R CB 1.013 31.213 30.300 -0.167 0.000 1.133 86 R HN 0.094 nan 8.270 nan 0.000 0.484 87 F N 0.802 120.401 119.950 -0.586 0.000 2.588 87 F HA 0.350 4.893 4.527 0.027 0.000 0.314 87 F C -0.387 175.094 175.800 -0.532 0.000 1.069 87 F CA -1.147 56.493 58.000 -0.599 0.000 0.931 87 F CB 1.508 40.041 39.000 -0.779 0.000 1.260 87 F HN 0.206 nan 8.300 nan 0.000 0.465 88 L N 2.484 123.718 121.223 0.017 0.000 2.331 88 L HA 0.359 4.715 4.340 0.027 0.000 0.278 88 L C -0.470 176.577 176.870 0.296 0.000 1.106 88 L CA 0.050 54.974 54.840 0.139 0.000 0.824 88 L CB 0.525 42.692 42.059 0.180 0.000 1.142 88 L HN 0.489 nan 8.230 nan 0.000 0.443 89 D N 6.725 127.293 120.400 0.279 0.000 2.473 89 D HA 0.318 4.974 4.640 0.027 0.000 0.226 89 D C -1.984 174.341 176.300 0.042 0.000 1.089 89 D CA -2.171 51.928 54.000 0.165 0.000 0.883 89 D CB 1.537 42.377 40.800 0.066 0.000 1.029 89 D HN 0.376 nan 8.370 nan 0.000 0.517 90 P HA -0.049 nan 4.420 nan 0.000 0.233 90 P C 1.246 178.527 177.300 -0.031 0.000 1.167 90 P CA 0.300 63.390 63.100 -0.017 0.000 0.770 90 P CB 0.600 32.249 31.700 -0.086 0.000 0.837 91 R N 0.536 121.005 120.500 -0.052 0.000 2.066 91 R HA 0.068 4.424 4.340 0.027 0.000 0.224 91 R C 1.593 177.890 176.300 -0.004 0.000 1.122 91 R CA 0.952 57.035 56.100 -0.029 0.000 0.974 91 R CB -0.210 30.068 30.300 -0.036 0.000 0.871 91 R HN 0.023 nan 8.270 nan 0.000 0.435 92 N N 1.240 119.920 118.700 -0.033 0.000 2.336 92 N HA -0.015 4.741 4.740 0.027 0.000 0.189 92 N C -0.612 174.894 175.510 -0.006 0.000 1.113 92 N CA 0.207 53.243 53.050 -0.024 0.000 0.858 92 N CB 0.580 38.944 38.487 -0.204 0.000 0.970 92 N HN 0.096 nan 8.380 nan 0.000 0.471 93 K N 0.823 121.226 120.400 0.005 0.000 3.311 93 K HA -0.185 4.151 4.320 0.027 0.000 0.270 93 K C 0.067 176.685 176.600 0.030 0.000 0.927 93 K CA 0.681 56.986 56.287 0.029 0.000 0.706 93 K CB -2.396 30.129 32.500 0.042 0.000 1.418 93 K HN 0.543 nan 8.250 nan 0.000 0.459 94 I N -3.352 117.227 120.570 0.016 0.000 2.969 94 I HA 0.563 4.749 4.170 0.027 0.000 0.307 94 I C 0.236 176.410 176.117 0.096 0.000 1.149 94 I CA -1.054 60.267 61.300 0.034 0.000 1.008 94 I CB 2.540 40.515 38.000 -0.042 0.000 1.232 94 I HN 0.107 nan 8.210 nan 0.000 0.435 95 S N 2.791 118.550 115.700 0.098 0.000 2.638 95 S HA 0.877 5.363 4.470 0.027 0.000 0.298 95 S C -0.679 174.037 174.600 0.193 0.000 1.111 95 S CA -0.551 57.700 58.200 0.084 0.000 1.027 95 S CB 1.492 64.689 63.200 -0.005 0.000 1.064 95 S HN 0.785 nan 8.310 nan 0.000 0.525 96 F N -1.459 118.531 119.950 0.068 0.000 2.626 96 F HA 0.824 5.367 4.527 0.026 0.000 0.311 96 F C -0.781 175.105 175.800 0.144 0.000 1.088 96 F CA -1.426 56.623 58.000 0.082 0.000 0.949 96 F CB 1.180 40.217 39.000 0.061 0.000 1.322 96 F HN 0.641 nan 8.300 nan 0.000 0.461 97 K N 1.756 122.309 120.400 0.255 0.000 2.205 97 K HA 0.483 4.819 4.320 0.027 0.000 0.279 97 K C -2.021 174.792 176.600 0.355 0.000 1.027 97 K CA -0.177 56.221 56.287 0.185 0.000 0.932 97 K CB 0.716 33.290 32.500 0.123 0.000 1.032 97 K HN 0.731 nan 8.250 nan 0.000 0.466 98 F N 3.583 123.589 119.950 0.094 0.000 2.449 98 F HA 0.259 4.801 4.527 0.026 0.000 0.342 98 F C -0.601 175.124 175.800 -0.125 0.000 1.127 98 F CA -0.941 57.077 58.000 0.029 0.000 0.975 98 F CB 1.269 40.205 39.000 -0.106 0.000 1.146 98 F HN 0.599 nan 8.300 nan 0.000 0.444 99 D N 5.288 125.273 120.400 -0.693 0.000 2.365 99 D HA 0.065 4.721 4.640 0.027 0.000 0.237 99 D C 1.045 176.825 176.300 -0.867 0.000 1.190 99 D CA 0.209 53.871 54.000 -0.562 0.000 0.867 99 D CB 0.341 40.937 40.800 -0.341 0.000 1.050 99 D HN 0.639 nan 8.370 nan 0.000 0.491 100 H N 3.091 121.945 119.070 -0.360 0.000 2.491 100 H HA -0.080 4.491 4.556 0.026 0.000 0.290 100 H C 1.669 176.982 175.328 -0.026 0.000 1.050 100 H CA 0.508 56.472 56.048 -0.140 0.000 1.309 100 H CB 0.640 30.498 29.762 0.159 0.000 1.392 100 H HN 0.424 nan 8.280 nan 0.000 0.554 101 L N 0.526 121.771 121.223 0.036 0.000 2.049 101 L HA -0.042 4.314 4.340 0.027 0.000 0.203 101 L C 2.332 179.183 176.870 -0.031 0.000 1.074 101 L CA 1.106 56.002 54.840 0.093 0.000 0.749 101 L CB 0.032 42.051 42.059 -0.066 0.000 0.907 101 L HN -0.050 nan 8.230 nan 0.000 0.439 102 R N -0.092 120.333 120.500 -0.126 0.000 2.299 102 R HA 0.026 4.382 4.340 0.027 0.000 0.197 102 R C -0.002 176.205 176.300 -0.154 0.000 0.971 102 R CA 0.101 56.132 56.100 -0.116 0.000 1.030 102 R CB 0.051 30.286 30.300 -0.109 0.000 0.932 102 R HN 0.194 nan 8.270 nan 0.000 0.477 103 K N 1.399 121.620 120.400 -0.298 0.000 3.244 103 K HA -0.197 4.139 4.320 0.027 0.000 0.270 103 K C -1.151 175.360 176.600 -0.149 0.000 1.016 103 K CA 0.840 56.979 56.287 -0.248 0.000 0.754 103 K CB -1.099 31.438 32.500 0.061 0.000 1.326 103 K HN 0.356 nan 8.250 nan 0.000 0.465 104 E N -0.319 119.652 120.200 -0.381 0.000 2.272 104 E HA 0.598 4.964 4.350 0.027 0.000 0.269 104 E C -0.853 175.743 176.600 -0.007 0.000 0.877 104 E CA -0.734 55.607 56.400 -0.098 0.000 0.755 104 E CB 1.963 31.609 29.700 -0.090 0.000 1.192 104 E HN 0.307 nan 8.360 nan 0.000 0.422 105 A N 1.884 124.800 122.820 0.160 0.000 2.306 105 A HA 0.763 5.099 4.320 0.027 0.000 0.314 105 A C -0.294 177.381 177.584 0.153 0.000 1.164 105 A CA -0.350 51.851 52.037 0.272 0.000 0.822 105 A CB 0.838 19.830 19.000 -0.012 0.000 1.130 105 A HN 0.595 nan 8.150 nan 0.000 0.496 106 S N 0.231 116.063 115.700 0.219 0.000 2.671 106 S HA 0.575 5.061 4.470 0.027 0.000 0.277 106 S C -0.576 174.131 174.600 0.178 0.000 1.165 106 S CA 0.012 58.298 58.200 0.145 0.000 0.822 106 S CB 1.105 64.360 63.200 0.091 0.000 1.150 106 S HN 1.314 nan 8.310 nan 0.000 0.479 107 D N 1.308 121.785 120.400 0.128 0.000 2.735 107 D HA -0.084 4.572 4.640 0.027 0.000 0.235 107 D C -2.350 174.040 176.300 0.151 0.000 1.175 107 D CA 0.442 54.514 54.000 0.120 0.000 0.683 107 D CB -0.680 40.177 40.800 0.095 0.000 1.008 107 D HN 0.443 nan 8.370 nan 0.000 0.416 108 P HA 0.133 nan 4.420 nan 0.000 0.271 108 P C -0.529 176.851 177.300 0.133 0.000 1.216 108 P CA 0.223 63.423 63.100 0.168 0.000 0.771 108 P CB 0.901 32.708 31.700 0.178 0.000 0.864 109 Q N 2.392 122.261 119.800 0.114 0.000 2.345 109 Q HA 0.413 4.769 4.340 0.027 0.000 0.275 109 Q C -2.630 173.415 176.000 0.076 0.000 1.063 109 Q CA -2.271 53.584 55.803 0.087 0.000 0.819 109 Q CB 1.766 30.545 28.738 0.068 0.000 1.356 109 Q HN 0.283 nan 8.270 nan 0.000 0.418 110 P HA 0.036 nan 4.420 nan 0.000 0.265 110 P C -0.622 176.707 177.300 0.048 0.000 1.187 110 P CA 0.484 63.621 63.100 0.061 0.000 0.766 110 P CB 0.492 32.226 31.700 0.056 0.000 0.820 111 E N 1.787 122.015 120.200 0.045 0.000 2.311 111 E HA 0.324 4.689 4.350 0.027 0.000 0.281 111 E C -1.852 174.772 176.600 0.040 0.000 0.905 111 E CA -0.464 55.959 56.400 0.038 0.000 0.778 111 E CB 1.060 30.782 29.700 0.037 0.000 1.240 111 E HN 0.174 nan 8.360 nan 0.000 0.410 112 D N 2.268 122.690 120.400 0.036 0.000 2.457 112 D HA 0.431 5.087 4.640 0.027 0.000 0.240 112 D C -0.231 176.090 176.300 0.035 0.000 1.041 112 D CA -0.461 53.562 54.000 0.039 0.000 0.861 112 D CB 2.409 43.231 40.800 0.038 0.000 1.394 112 D HN 0.498 nan 8.370 nan 0.000 0.473 113 T N 1.025 115.605 114.554 0.043 0.000 3.114 113 T HA 0.187 4.553 4.350 0.027 0.000 0.240 113 T C -0.118 174.604 174.700 0.036 0.000 0.983 113 T CA 0.104 62.227 62.100 0.040 0.000 1.151 113 T CB 0.888 69.788 68.868 0.053 0.000 0.974 113 T HN 0.363 nan 8.240 nan 0.000 0.442 114 E N -0.286 119.940 120.200 0.044 0.000 2.375 114 E HA 0.495 4.860 4.350 0.027 0.000 0.280 114 E C -0.922 175.705 176.600 0.044 0.000 0.972 114 E CA -0.263 56.160 56.400 0.038 0.000 0.782 114 E CB 2.296 32.018 29.700 0.037 0.000 1.229 114 E HN -0.095 nan 8.360 nan 0.000 0.439 115 S N 0.571 116.294 115.700 0.038 0.000 2.666 115 S HA 0.143 4.629 4.470 0.027 0.000 0.239 115 S C 1.343 175.971 174.600 0.046 0.000 1.031 115 S CA 0.414 58.641 58.200 0.046 0.000 1.015 115 S CB 0.686 63.912 63.200 0.043 0.000 0.981 115 S HN 0.599 nan 8.310 nan 0.000 0.547 116 A N 1.580 124.419 122.820 0.031 0.000 1.927 116 A HA -0.046 4.290 4.320 0.027 0.000 0.220 116 A C 1.540 179.144 177.584 0.033 0.000 1.185 116 A CA 1.398 53.446 52.037 0.019 0.000 0.639 116 A CB -0.428 18.567 19.000 -0.009 0.000 0.820 116 A HN 0.505 nan 8.150 nan 0.000 0.451 117 L N -1.106 120.146 121.223 0.048 0.000 2.769 117 L HA 0.094 4.450 4.340 0.027 0.000 0.240 117 L C 1.983 178.947 176.870 0.157 0.000 1.163 117 L CA 0.047 54.943 54.840 0.093 0.000 0.962 117 L CB -0.009 42.088 42.059 0.063 0.000 1.258 117 L HN 0.476 nan 8.230 nan 0.000 0.513 118 K N 0.471 120.944 120.400 0.122 0.000 2.020 118 K HA -0.242 4.094 4.320 0.027 0.000 0.212 118 K C 1.771 178.442 176.600 0.119 0.000 1.050 118 K CA 1.627 57.977 56.287 0.105 0.000 0.929 118 K CB 0.210 32.757 32.500 0.077 0.000 0.714 118 K HN 0.330 nan 8.250 nan 0.000 0.443 119 Q N -0.469 119.418 119.800 0.145 0.000 2.079 119 Q HA -0.173 4.183 4.340 0.027 0.000 0.200 119 Q C 2.065 178.121 176.000 0.094 0.000 0.974 119 Q CA 1.502 57.364 55.803 0.098 0.000 0.840 119 Q CB -0.558 28.230 28.738 0.084 0.000 0.898 119 Q HN 0.473 nan 8.270 nan 0.000 0.430 120 W N 1.719 123.013 121.300 -0.009 0.000 2.358 120 W HA -0.053 4.623 4.660 0.026 0.000 0.303 120 W C 2.537 179.053 176.519 -0.004 0.000 1.208 120 W CA 0.966 58.301 57.345 -0.017 0.000 1.274 120 W CB -0.322 29.143 29.460 0.009 0.000 1.138 120 W HN 0.131 nan 8.180 nan 0.000 0.515 121 R N 0.563 121.211 120.500 0.247 0.000 2.075 121 R HA -0.148 4.208 4.340 0.027 0.000 0.232 121 R C 1.425 177.768 176.300 0.072 0.000 1.126 121 R CA 1.957 58.146 56.100 0.149 0.000 0.963 121 R CB -0.623 29.750 30.300 0.122 0.000 0.858 121 R HN 0.070 nan 8.270 nan 0.000 0.435 122 D N 0.346 120.777 120.400 0.052 0.000 2.117 122 D HA -0.094 4.562 4.640 0.027 0.000 0.198 122 D C 1.731 178.019 176.300 -0.021 0.000 0.982 122 D CA 1.476 55.484 54.000 0.013 0.000 0.828 122 D CB -0.233 40.573 40.800 0.009 0.000 0.967 122 D HN 0.328 nan 8.370 nan 0.000 0.464 123 A N 0.246 123.032 122.820 -0.056 0.000 1.877 123 A HA -0.192 4.144 4.320 0.027 0.000 0.216 123 A C 2.540 180.064 177.584 -0.099 0.000 1.186 123 A CA 1.381 53.345 52.037 -0.122 0.000 0.620 123 A CB -0.971 17.880 19.000 -0.248 0.000 0.822 123 A HN 0.352 nan 8.150 nan 0.000 0.443 124 C N -0.917 118.349 119.300 -0.055 0.000 2.446 124 C HA -0.076 4.400 4.460 0.027 0.000 0.277 124 C C 2.500 177.490 174.990 0.001 0.000 1.275 124 C CA 1.235 60.242 59.018 -0.019 0.000 1.727 124 C CB -1.158 26.626 27.740 0.073 0.000 2.010 124 C HN 0.749 nan 8.230 nan 0.000 0.486 125 D N 0.438 120.844 120.400 0.010 0.000 2.104 125 D HA -0.142 4.514 4.640 0.027 0.000 0.194 125 D C 2.330 178.634 176.300 0.007 0.000 0.994 125 D CA 1.834 55.839 54.000 0.008 0.000 0.830 125 D CB -0.232 40.566 40.800 -0.003 0.000 0.959 125 D HN 0.391 nan 8.370 nan 0.000 0.452 126 S N -1.098 114.597 115.700 -0.008 0.000 2.368 126 S HA -0.116 4.370 4.470 0.027 0.000 0.225 126 S C 2.043 176.643 174.600 -0.000 0.000 1.030 126 S CA 1.589 59.784 58.200 -0.008 0.000 0.999 126 S CB -0.487 62.697 63.200 -0.027 0.000 0.844 126 S HN 0.359 nan 8.310 nan 0.000 0.459 127 A N 1.040 123.851 122.820 -0.016 0.000 1.898 127 A HA 0.050 4.386 4.320 0.027 0.000 0.216 127 A C 2.141 179.755 177.584 0.049 0.000 1.181 127 A CA 1.529 53.561 52.037 -0.008 0.000 0.620 127 A CB -0.847 18.118 19.000 -0.059 0.000 0.819 127 A HN 0.548 nan 8.150 nan 0.000 0.442 128 L N -0.148 121.104 121.223 0.049 0.000 2.093 128 L HA -0.077 4.279 4.340 0.027 0.000 0.208 128 L C 2.457 179.422 176.870 0.158 0.000 1.085 128 L CA 1.672 56.583 54.840 0.118 0.000 0.755 128 L CB -0.477 41.634 42.059 0.086 0.000 0.904 128 L HN 0.337 nan 8.230 nan 0.000 0.435 129 R N -0.621 119.932 120.500 0.088 0.000 2.091 129 R HA -0.147 4.209 4.340 0.027 0.000 0.238 129 R C 2.260 178.598 176.300 0.065 0.000 1.136 129 R CA 1.408 57.549 56.100 0.067 0.000 0.959 129 R CB -0.728 29.597 30.300 0.042 0.000 0.856 129 R HN 0.498 nan 8.270 nan 0.000 0.437 130 A N 0.478 123.342 122.820 0.073 0.000 1.898 130 A HA -0.209 4.127 4.320 0.027 0.000 0.216 130 A C 2.012 179.656 177.584 0.100 0.000 1.181 130 A CA 1.185 53.260 52.037 0.063 0.000 0.620 130 A CB -0.738 18.295 19.000 0.055 0.000 0.819 130 A HN 0.476 nan 8.150 nan 0.000 0.442 131 Y N 0.762 121.096 120.300 0.057 0.000 2.128 131 Y HA -0.217 4.349 4.550 0.027 0.000 0.284 131 Y C 2.260 178.273 175.900 0.188 0.000 1.154 131 Y CA 2.153 60.325 58.100 0.120 0.000 1.149 131 Y CB -0.498 37.992 38.460 0.049 0.000 0.976 131 Y HN 0.054 nan 8.280 nan 0.000 0.505 132 V N 0.850 120.770 119.914 0.010 0.000 2.358 132 V HA -0.253 3.883 4.120 0.027 0.000 0.246 132 V C 2.398 178.466 176.094 -0.042 0.000 1.047 132 V CA 2.079 64.350 62.300 -0.048 0.000 1.035 132 V CB -0.563 31.235 31.823 -0.042 0.000 0.658 132 V HN 0.275 nan 8.190 nan 0.000 0.452 133 K N 0.088 120.452 120.400 -0.060 0.000 2.097 133 K HA -0.152 4.184 4.320 0.027 0.000 0.206 133 K C 1.786 178.323 176.600 -0.105 0.000 1.049 133 K CA 1.389 57.623 56.287 -0.087 0.000 0.933 133 K CB -0.640 31.821 32.500 -0.064 0.000 0.717 133 K HN 0.465 nan 8.250 nan 0.000 0.442 134 D N -0.411 119.920 120.400 -0.114 0.000 2.183 134 D HA -0.091 4.565 4.640 0.027 0.000 0.203 134 D C 1.653 177.745 176.300 -0.348 0.000 0.969 134 D CA 0.998 54.880 54.000 -0.198 0.000 0.842 134 D CB 0.017 40.712 40.800 -0.174 0.000 0.957 134 D HN 0.354 nan 8.370 nan 0.000 0.484 135 H N -1.881 116.976 119.070 -0.356 0.000 2.648 135 H HA 0.115 4.686 4.556 0.026 0.000 0.265 135 H C -0.160 174.764 175.328 -0.674 0.000 0.961 135 H CA 0.204 55.926 56.048 -0.543 0.000 1.185 135 H CB 0.836 30.092 29.762 -0.843 0.000 1.449 135 H HN 0.132 nan 8.280 nan 0.000 0.523 136 Y N -0.239 119.902 120.300 -0.266 0.000 2.462 136 Y HA 0.250 4.816 4.550 0.026 0.000 0.346 136 Y C -1.580 174.176 175.900 -0.239 0.000 0.976 136 Y CA -2.417 55.521 58.100 -0.270 0.000 1.044 136 Y CB 1.526 39.803 38.460 -0.305 0.000 1.230 136 Y HN -0.120 nan 8.280 nan 0.000 0.455 137 P HA -0.025 nan 4.420 nan 0.000 0.215 137 P C -0.511 176.702 177.300 -0.144 0.000 1.157 137 P CA 1.410 64.449 63.100 -0.101 0.000 0.859 137 P CB 0.347 32.003 31.700 -0.073 0.000 0.786 138 N N -1.072 117.511 118.700 -0.195 0.000 2.672 138 N HA 0.313 5.069 4.740 0.027 0.000 0.295 138 N C -0.198 174.931 175.510 -0.634 0.000 1.924 138 N CA -0.260 52.571 53.050 -0.366 0.000 0.851 138 N CB 0.838 39.169 38.487 -0.260 0.000 1.281 138 N HN -0.023 nan 8.380 nan 0.000 0.494 139 G N 0.004 108.465 108.800 -0.566 0.000 2.476 139 G HA2 0.587 4.563 3.960 0.027 0.000 0.286 139 G HA3 0.587 4.563 3.960 0.027 0.000 0.286 139 G C -0.814 173.521 174.900 -0.942 0.000 1.177 139 G CA 0.004 44.736 45.100 -0.613 0.000 0.870 139 G HN 0.129 nan 8.290 nan 0.000 0.528 140 F N -0.712 119.174 119.950 -0.106 0.000 2.603 140 F HA 0.617 5.160 4.527 0.026 0.000 0.317 140 F C 0.535 176.309 175.800 -0.044 0.000 1.066 140 F CA -0.955 57.010 58.000 -0.058 0.000 0.941 140 F CB 2.062 41.045 39.000 -0.029 0.000 1.291 140 F HN 0.753 nan 8.300 nan 0.000 0.472 141 C N -0.926 118.474 119.300 0.166 0.000 3.090 141 C HA 0.963 5.439 4.460 0.027 0.000 0.305 141 C C -0.923 174.081 174.990 0.023 0.000 1.292 141 C CA -0.639 58.431 59.018 0.087 0.000 1.482 141 C CB 1.469 29.258 27.740 0.081 0.000 1.897 141 C HN 0.864 nan 8.230 nan 0.000 0.469 142 T N 1.519 116.044 114.554 -0.048 0.000 2.921 142 T HA 0.636 5.002 4.350 0.027 0.000 0.297 142 T C -0.963 173.573 174.700 -0.273 0.000 1.013 142 T CA -0.341 61.636 62.100 -0.205 0.000 0.990 142 T CB 1.660 70.365 68.868 -0.271 0.000 1.023 142 T HN 0.808 nan 8.240 nan 0.000 0.447 143 V N 3.902 123.620 119.914 -0.327 0.000 2.448 143 V HA 0.523 4.659 4.120 0.027 0.000 0.295 143 V C -1.261 174.640 176.094 -0.321 0.000 1.025 143 V CA -0.907 61.273 62.300 -0.199 0.000 0.859 143 V CB 0.911 32.716 31.823 -0.030 0.000 0.988 143 V HN 0.823 nan 8.190 nan 0.000 0.431 144 Y N 1.825 122.148 120.300 0.038 0.000 2.420 144 Y HA 0.775 5.341 4.550 0.026 0.000 0.334 144 Y C 0.767 176.698 175.900 0.051 0.000 1.094 144 Y CA -0.728 57.394 58.100 0.037 0.000 1.126 144 Y CB 2.152 40.620 38.460 0.013 0.000 1.217 144 Y HN 0.687 nan 8.280 nan 0.000 0.462 145 G N 2.349 111.277 108.800 0.213 0.000 2.626 145 G HA2 0.680 4.656 3.960 0.027 0.000 0.304 145 G HA3 0.680 4.656 3.960 0.027 0.000 0.304 145 G C -1.563 173.409 174.900 0.119 0.000 1.385 145 G CA -0.961 44.229 45.100 0.150 0.000 0.957 145 G HN 0.605 nan 8.290 nan 0.000 0.504 146 K N 0.122 120.573 120.400 0.085 0.000 2.551 146 K HA 0.662 4.998 4.320 0.027 0.000 0.269 146 K C -1.011 175.607 176.600 0.029 0.000 0.949 146 K CA -0.948 55.373 56.287 0.056 0.000 0.849 146 K CB 1.953 34.486 32.500 0.054 0.000 1.411 146 K HN 0.327 nan 8.250 nan 0.000 0.432 147 S N 2.029 117.740 115.700 0.017 0.000 2.465 147 S HA 0.445 4.931 4.470 0.027 0.000 0.279 147 S C -0.333 174.270 174.600 0.005 0.000 1.201 147 S CA -0.693 57.509 58.200 0.004 0.000 1.053 147 S CB -0.200 62.998 63.200 -0.002 0.000 0.953 147 S HN 0.504 nan 8.310 nan 0.000 0.488 148 I N 4.045 124.616 120.570 0.002 0.000 2.447 148 I HA 0.261 4.447 4.170 0.027 0.000 0.287 148 I C -0.235 175.880 176.117 -0.003 0.000 1.023 148 I CA -0.613 60.688 61.300 0.002 0.000 1.083 148 I CB 1.702 39.706 38.000 0.006 0.000 1.245 148 I HN 0.612 nan 8.210 nan 0.000 0.434 149 D N 5.545 125.942 120.400 -0.004 0.000 2.720 149 D HA -0.209 4.447 4.640 0.027 0.000 0.229 149 D C 1.238 177.533 176.300 -0.008 0.000 1.198 149 D CA 1.684 55.680 54.000 -0.006 0.000 0.639 149 D CB -0.581 40.215 40.800 -0.007 0.000 1.003 149 D HN 1.104 nan 8.370 nan 0.000 0.411 150 G N 0.112 108.907 108.800 -0.008 0.000 2.189 150 G HA2 -0.355 3.620 3.960 0.027 0.000 0.267 150 G HA3 -0.355 3.620 3.960 0.027 0.000 0.267 150 G C 0.176 175.067 174.900 -0.016 0.000 0.975 150 G CA 0.714 45.808 45.100 -0.011 0.000 0.644 150 G HN 0.595 nan 8.290 nan 0.000 0.537 151 Q N 0.271 120.062 119.800 -0.015 0.000 2.322 151 Q HA 0.448 4.804 4.340 0.027 0.000 0.265 151 Q C -0.302 175.684 176.000 -0.024 0.000 0.985 151 Q CA -0.788 55.003 55.803 -0.021 0.000 0.849 151 Q CB 1.351 30.080 28.738 -0.014 0.000 1.274 151 Q HN 0.241 nan 8.270 nan 0.000 0.449 152 Q N 1.770 121.543 119.800 -0.045 0.000 2.313 152 Q HA 0.234 4.590 4.340 0.027 0.000 0.266 152 Q C -0.558 175.423 176.000 -0.031 0.000 0.989 152 Q CA 0.536 56.306 55.803 -0.055 0.000 0.890 152 Q CB 1.155 29.822 28.738 -0.118 0.000 1.200 152 Q HN 0.512 nan 8.270 nan 0.000 0.396 153 T N 3.135 117.693 114.554 0.007 0.000 2.921 153 T HA 0.490 4.856 4.350 0.027 0.000 0.297 153 T C -0.202 174.558 174.700 0.100 0.000 1.013 153 T CA -0.568 61.562 62.100 0.049 0.000 0.990 153 T CB 1.117 70.004 68.868 0.032 0.000 1.023 153 T HN 0.295 nan 8.240 nan 0.000 0.447 154 I N 3.767 124.444 120.570 0.178 0.000 2.336 154 I HA 0.453 4.639 4.170 0.027 0.000 0.292 154 I C -0.218 176.052 176.117 0.255 0.000 0.991 154 I CA -0.707 60.737 61.300 0.240 0.000 1.227 154 I CB 1.273 39.471 38.000 0.329 0.000 1.366 154 I HN 0.611 nan 8.210 nan 0.000 0.466 155 I N 5.697 126.384 120.570 0.195 0.000 2.382 155 I HA 0.443 4.629 4.170 0.027 0.000 0.285 155 I C 0.127 176.368 176.117 0.207 0.000 1.007 155 I CA -0.539 60.832 61.300 0.118 0.000 1.142 155 I CB 1.801 39.704 38.000 -0.162 0.000 1.289 155 I HN 0.582 nan 8.210 nan 0.000 0.453 156 A N 6.080 129.064 122.820 0.274 0.000 2.288 156 A HA 0.683 5.019 4.320 0.027 0.000 0.320 156 A C -0.727 177.030 177.584 0.289 0.000 1.217 156 A CA -0.339 51.861 52.037 0.272 0.000 0.840 156 A CB 0.737 19.943 19.000 0.344 0.000 1.179 156 A HN 0.774 nan 8.150 nan 0.000 0.504 157 C N 2.779 122.189 119.300 0.184 0.000 2.417 157 C HA 0.732 5.208 4.460 0.027 0.000 0.324 157 C C -0.036 175.066 174.990 0.187 0.000 1.240 157 C CA -0.438 58.662 59.018 0.136 0.000 1.632 157 C CB -0.042 27.534 27.740 -0.274 0.000 2.241 157 C HN 0.734 nan 8.230 nan 0.000 0.499 158 I N 2.713 123.516 120.570 0.387 0.000 2.582 158 I HA 0.498 4.684 4.170 0.027 0.000 0.292 158 I C -0.437 175.951 176.117 0.452 0.000 1.066 158 I CA -0.198 61.287 61.300 0.308 0.000 1.053 158 I CB 1.791 39.972 38.000 0.303 0.000 1.241 158 I HN 0.585 nan 8.210 nan 0.000 0.421 159 E N 4.127 124.502 120.200 0.292 0.000 2.293 159 E HA 0.574 4.940 4.350 0.027 0.000 0.270 159 E C -1.867 174.835 176.600 0.171 0.000 0.879 159 E CA -0.348 56.283 56.400 0.385 0.000 0.756 159 E CB 2.565 32.542 29.700 0.461 0.000 1.208 159 E HN 0.506 nan 8.360 nan 0.000 0.428 160 S N 3.674 119.522 115.700 0.246 0.000 2.614 160 S HA 0.429 4.915 4.470 0.027 0.000 0.275 160 S C -1.288 173.436 174.600 0.206 0.000 1.161 160 S CA -0.696 57.567 58.200 0.106 0.000 0.969 160 S CB 0.446 63.711 63.200 0.109 0.000 1.059 160 S HN 0.595 nan 8.310 nan 0.000 0.482 161 H N 2.381 121.483 119.070 0.053 0.000 2.894 161 H HA 0.667 5.239 4.556 0.026 0.000 0.368 161 H C -1.555 173.691 175.328 -0.137 0.000 1.181 161 H CA -0.993 55.027 56.048 -0.046 0.000 1.146 161 H CB 1.465 31.045 29.762 -0.303 0.000 1.839 161 H HN 0.455 nan 8.280 nan 0.000 0.557 162 Q N 1.763 121.647 119.800 0.139 0.000 2.263 162 Q HA 0.286 4.642 4.340 0.027 0.000 0.266 162 Q C -1.657 174.544 176.000 0.334 0.000 1.002 162 Q CA -0.573 55.335 55.803 0.175 0.000 0.790 162 Q CB 2.375 31.334 28.738 0.368 0.000 1.272 162 Q HN 0.421 nan 8.270 nan 0.000 0.435 163 F N 1.906 121.961 119.950 0.173 0.000 2.402 163 F HA 0.375 4.917 4.527 0.025 0.000 0.355 163 F C 0.645 176.287 175.800 -0.264 0.000 1.123 163 F CA -0.780 57.225 58.000 0.009 0.000 1.021 163 F CB 1.422 40.472 39.000 0.083 0.000 1.160 163 F HN 0.321 nan 8.300 nan 0.000 0.451 164 Q N 4.962 124.510 119.800 -0.421 0.000 2.928 164 Q HA 0.183 4.539 4.340 0.027 0.000 0.353 164 Q C -1.962 173.685 176.000 -0.589 0.000 0.870 164 Q CA -1.437 53.951 55.803 -0.690 0.000 0.963 164 Q CB 1.671 29.592 28.738 -1.361 0.000 1.419 164 Q HN 0.317 nan 8.270 nan 0.000 0.396 165 P HA -0.159 nan 4.420 nan 0.000 0.220 165 P C 0.839 177.814 177.300 -0.541 0.000 1.148 165 P CA 0.910 63.839 63.100 -0.285 0.000 0.803 165 P CB 0.425 32.061 31.700 -0.106 0.000 0.782 166 K N 0.195 120.313 120.400 -0.471 0.000 2.283 166 K HA -0.033 4.303 4.320 0.027 0.000 0.202 166 K C 1.171 177.361 176.600 -0.684 0.000 1.048 166 K CA 0.775 56.734 56.287 -0.546 0.000 0.948 166 K CB -0.807 31.512 32.500 -0.303 0.000 0.742 166 K HN 0.344 nan 8.250 nan 0.000 0.458 167 N N -0.048 118.309 118.700 -0.572 0.000 2.268 167 N HA 0.107 4.863 4.740 0.027 0.000 0.204 167 N C -0.816 174.540 175.510 -0.256 0.000 1.124 167 N CA -0.216 52.643 53.050 -0.318 0.000 0.838 167 N CB -0.023 38.386 38.487 -0.130 0.000 0.994 167 N HN -0.022 nan 8.380 nan 0.000 0.489 168 F N 0.014 119.636 119.950 -0.547 0.000 3.074 168 F HA -0.236 4.311 4.527 0.033 0.000 0.287 168 F C -0.315 174.928 175.800 -0.928 0.000 0.932 168 F CA 0.318 57.618 58.000 -1.166 0.000 0.995 168 F CB -1.830 36.492 39.000 -1.130 0.000 0.966 168 F HN 0.285 nan 8.300 nan 0.000 0.721 169 W N -0.692 120.429 121.300 -0.299 0.000 3.167 169 W HA 0.739 5.409 4.660 0.018 0.000 0.324 169 W C -1.245 175.421 176.519 0.245 0.000 1.230 169 W CA -0.878 56.500 57.345 0.055 0.000 1.184 169 W CB 1.413 30.992 29.460 0.198 0.000 1.414 169 W HN -0.136 nan 8.180 nan 0.000 0.551 170 N N 0.136 119.288 118.700 0.753 0.000 2.396 170 N HA 0.634 5.390 4.740 0.027 0.000 0.275 170 N C -1.083 174.884 175.510 0.761 0.000 1.218 170 N CA -0.438 53.033 53.050 0.702 0.000 0.812 170 N CB 2.412 41.182 38.487 0.472 0.000 1.592 170 N HN 0.795 nan 8.380 nan 0.000 0.480 171 G N -0.062 109.188 108.800 0.750 0.000 2.690 171 G HA2 0.691 4.667 3.960 0.027 0.000 0.293 171 G HA3 0.691 4.667 3.960 0.027 0.000 0.293 171 G C -1.396 173.823 174.900 0.531 0.000 1.399 171 G CA -0.500 44.939 45.100 0.565 0.000 0.890 171 G HN 0.517 nan 8.290 nan 0.000 0.485 172 R N 0.059 120.820 120.500 0.436 0.000 2.584 172 R HA 0.453 4.809 4.340 0.027 0.000 0.276 172 R C -1.855 174.683 176.300 0.397 0.000 1.046 172 R CA -0.926 55.424 56.100 0.416 0.000 0.906 172 R CB 2.129 32.657 30.300 0.379 0.000 1.215 172 R HN 0.586 nan 8.270 nan 0.000 0.449 173 W N 5.776 127.217 121.300 0.236 0.000 2.520 173 W HA 0.554 5.229 4.660 0.024 0.000 0.323 173 W C -1.423 175.215 176.519 0.198 0.000 1.062 173 W CA -0.819 56.669 57.345 0.239 0.000 1.215 173 W CB 1.352 31.005 29.460 0.321 0.000 1.340 173 W HN 0.613 nan 8.180 nan 0.000 0.516 174 R N 3.466 123.935 120.500 -0.052 0.000 2.628 174 R HA 0.485 4.841 4.340 0.027 0.000 0.288 174 R C -0.656 175.580 176.300 -0.108 0.000 0.980 174 R CA -0.523 55.600 56.100 0.037 0.000 0.891 174 R CB 2.370 32.471 30.300 -0.332 0.000 1.188 174 R HN 0.486 nan 8.270 nan 0.000 0.450 175 S N 0.700 116.627 115.700 0.378 0.000 2.548 175 S HA 0.518 5.003 4.470 0.027 0.000 0.286 175 S C -0.958 173.929 174.600 0.479 0.000 1.098 175 S CA -0.967 57.433 58.200 0.334 0.000 0.930 175 S CB 2.477 66.055 63.200 0.630 0.000 1.070 175 S HN 0.655 nan 8.310 nan 0.000 0.480 176 E N 1.026 121.355 120.200 0.215 0.000 2.263 176 E HA 0.457 4.823 4.350 0.027 0.000 0.268 176 E C -2.168 174.407 176.600 -0.042 0.000 0.884 176 E CA -0.549 56.007 56.400 0.259 0.000 0.766 176 E CB 1.225 31.114 29.700 0.316 0.000 1.196 176 E HN 0.732 nan 8.360 nan 0.000 0.416 177 W N 3.723 125.040 121.300 0.029 0.000 2.600 177 W HA 0.443 5.118 4.660 0.026 0.000 0.325 177 W C -0.505 175.854 176.519 -0.267 0.000 1.034 177 W CA -0.648 56.594 57.345 -0.172 0.000 1.226 177 W CB 1.843 31.261 29.460 -0.070 0.000 1.379 177 W HN 0.251 nan 8.180 nan 0.000 0.466 178 K N 3.231 123.457 120.400 -0.290 0.000 2.292 178 K HA 0.591 4.927 4.320 0.027 0.000 0.257 178 K C -1.432 174.903 176.600 -0.442 0.000 0.940 178 K CA -0.873 55.280 56.287 -0.223 0.000 0.811 178 K CB 1.756 34.170 32.500 -0.143 0.000 1.120 178 K HN 0.214 nan 8.250 nan 0.000 0.428 179 F N 1.051 120.949 119.950 -0.087 0.000 2.445 179 F HA 0.235 4.778 4.527 0.026 0.000 0.348 179 F C 0.062 175.820 175.800 -0.070 0.000 1.125 179 F CA -0.730 57.157 58.000 -0.188 0.000 0.983 179 F CB 2.076 40.771 39.000 -0.509 0.000 1.198 179 F HN 0.275 nan 8.300 nan 0.000 0.436 180 T N 5.348 119.949 114.554 0.078 0.000 2.738 180 T HA 0.483 4.849 4.350 0.027 0.000 0.298 180 T C 0.089 174.826 174.700 0.062 0.000 0.962 180 T CA -0.246 61.882 62.100 0.047 0.000 0.972 180 T CB 0.208 69.082 68.868 0.009 0.000 0.928 180 T HN 0.304 nan 8.240 nan 0.000 0.474 181 I N 4.373 124.957 120.570 0.023 0.000 2.297 181 I HA 0.248 4.434 4.170 0.027 0.000 0.291 181 I C 0.771 176.848 176.117 -0.067 0.000 1.033 181 I CA -0.304 60.981 61.300 -0.024 0.000 1.253 181 I CB 0.851 38.728 38.000 -0.205 0.000 1.396 181 I HN 0.629 nan 8.210 nan 0.000 0.476 182 T N 3.360 117.906 114.554 -0.013 0.000 3.504 182 T HA 0.393 4.759 4.350 0.027 0.000 0.286 182 T C -2.502 172.203 174.700 0.008 0.000 1.530 182 T CA -2.100 59.991 62.100 -0.015 0.000 1.652 182 T CB 0.199 69.068 68.868 0.002 0.000 0.895 182 T HN 0.097 nan 8.240 nan 0.000 0.674 183 P HA 0.088 nan 4.420 nan 0.000 0.263 183 P C -1.519 175.806 177.300 0.041 0.000 1.175 183 P CA -0.726 62.398 63.100 0.039 0.000 0.761 183 P CB 0.251 31.972 31.700 0.034 0.000 0.794 184 P HA 0.041 nan 4.420 nan 0.000 0.256 184 P C -0.418 176.939 177.300 0.095 0.000 1.384 184 P CA 0.269 63.416 63.100 0.078 0.000 0.879 184 P CB 0.112 31.850 31.700 0.063 0.000 1.403 185 T N -2.409 112.199 114.554 0.091 0.000 2.856 185 T HA 0.747 5.113 4.350 0.027 0.000 0.283 185 T C -0.688 174.097 174.700 0.142 0.000 1.008 185 T CA -0.842 61.326 62.100 0.114 0.000 0.997 185 T CB 2.333 71.252 68.868 0.085 0.000 0.992 185 T HN 0.061 nan 8.240 nan 0.000 0.454 186 A N 2.502 125.448 122.820 0.210 0.000 2.343 186 A HA 0.713 5.049 4.320 0.027 0.000 0.316 186 A C -0.526 177.163 177.584 0.174 0.000 1.104 186 A CA -0.867 51.316 52.037 0.243 0.000 0.768 186 A CB 1.313 20.598 19.000 0.474 0.000 1.213 186 A HN 0.747 nan 8.150 nan 0.000 0.456 187 Q N 0.542 120.402 119.800 0.100 0.000 2.243 187 Q HA 0.553 4.909 4.340 0.027 0.000 0.252 187 Q C -0.565 175.424 176.000 -0.018 0.000 0.909 187 Q CA -0.084 55.744 55.803 0.041 0.000 0.922 187 Q CB 1.768 30.512 28.738 0.011 0.000 1.215 187 Q HN 0.475 nan 8.270 nan 0.000 0.427 188 V N 1.281 121.160 119.914 -0.058 0.000 2.459 188 V HA 0.905 5.041 4.120 0.027 0.000 0.295 188 V C -0.650 175.317 176.094 -0.211 0.000 1.029 188 V CA -0.862 61.314 62.300 -0.208 0.000 0.874 188 V CB 1.531 33.284 31.823 -0.116 0.000 0.985 188 V HN 0.787 nan 8.190 nan 0.000 0.438 189 A N 3.642 126.276 122.820 -0.309 0.000 2.398 189 A HA 1.009 5.345 4.320 0.027 0.000 0.301 189 A C -0.472 176.849 177.584 -0.438 0.000 1.041 189 A CA -0.116 51.746 52.037 -0.291 0.000 0.711 189 A CB 1.823 20.703 19.000 -0.200 0.000 1.240 189 A HN 1.565 nan 8.150 nan 0.000 0.420 190 A N 1.083 123.569 122.820 -0.557 0.000 2.587 190 A HA 0.835 5.171 4.320 0.027 0.000 0.293 190 A C -1.386 175.839 177.584 -0.598 0.000 1.087 190 A CA -0.550 50.986 52.037 -0.834 0.000 0.692 190 A CB 1.550 19.428 19.000 -1.869 0.000 1.291 190 A HN 1.522 nan 8.150 nan 0.000 0.407 191 V N 1.319 120.917 119.914 -0.526 0.000 2.709 191 V HA 0.522 4.658 4.120 0.027 0.000 0.308 191 V C -0.751 175.112 176.094 -0.386 0.000 1.062 191 V CA -0.352 61.724 62.300 -0.374 0.000 0.901 191 V CB 1.597 33.283 31.823 -0.229 0.000 1.003 191 V HN 0.755 nan 8.190 nan 0.000 0.425 192 L N 4.233 125.202 121.223 -0.422 0.000 2.329 192 L HA 0.715 5.071 4.340 0.027 0.000 0.279 192 L C -0.414 176.200 176.870 -0.428 0.000 1.014 192 L CA -0.675 53.873 54.840 -0.486 0.000 0.814 192 L CB 1.918 43.592 42.059 -0.642 0.000 1.257 192 L HN 0.564 nan 8.230 nan 0.000 0.424 193 K N 4.073 124.196 120.400 -0.462 0.000 2.464 193 K HA 0.747 5.083 4.320 0.027 0.000 0.253 193 K C -1.408 175.050 176.600 -0.237 0.000 0.933 193 K CA -0.612 55.529 56.287 -0.245 0.000 0.801 193 K CB 3.231 35.602 32.500 -0.215 0.000 1.271 193 K HN 0.429 nan 8.250 nan 0.000 0.430 194 I N 1.649 122.198 120.570 -0.034 0.000 2.619 194 I HA 0.264 4.450 4.170 0.027 0.000 0.292 194 I C -1.163 175.014 176.117 0.101 0.000 1.100 194 I CA -0.667 60.676 61.300 0.072 0.000 1.043 194 I CB 2.526 40.601 38.000 0.126 0.000 1.239 194 I HN 0.520 nan 8.210 nan 0.000 0.420 195 Q N 5.028 124.920 119.800 0.153 0.000 2.285 195 Q HA 0.686 5.042 4.340 0.027 0.000 0.269 195 Q C -2.123 174.022 176.000 0.243 0.000 1.030 195 Q CA -0.565 55.335 55.803 0.162 0.000 0.788 195 Q CB 2.878 31.692 28.738 0.126 0.000 1.266 195 Q HN 0.506 nan 8.270 nan 0.000 0.438 196 V N 3.570 123.634 119.914 0.250 0.000 2.656 196 V HA 0.436 4.572 4.120 0.027 0.000 0.307 196 V C -0.951 175.375 176.094 0.387 0.000 1.051 196 V CA -0.680 61.812 62.300 0.321 0.000 0.893 196 V CB 1.899 33.873 31.823 0.252 0.000 0.999 196 V HN 0.800 nan 8.190 nan 0.000 0.426 197 H N 3.945 123.225 119.070 0.351 0.000 2.609 197 H HA 0.531 5.106 4.556 0.032 0.000 0.344 197 H C -2.164 173.500 175.328 0.559 0.000 1.040 197 H CA -0.557 55.716 56.048 0.375 0.000 1.216 197 H CB 1.887 31.821 29.762 0.286 0.000 1.529 197 H HN 0.710 nan 8.280 nan 0.000 0.519 198 Y N 6.237 126.659 120.300 0.204 0.000 2.361 198 Y HA 0.217 4.771 4.550 0.007 0.000 0.337 198 Y C -1.364 174.571 175.900 0.058 0.000 0.965 198 Y CA -0.738 57.445 58.100 0.139 0.000 1.091 198 Y CB 0.804 39.331 38.460 0.112 0.000 1.182 198 Y HN 0.672 nan 8.280 nan 0.000 0.450 199 Y N 2.365 122.242 120.300 -0.706 0.000 2.777 199 Y HA 0.421 4.991 4.550 0.033 0.000 0.248 199 Y C -0.400 175.190 175.900 -0.516 0.000 1.127 199 Y CA -0.919 56.900 58.100 -0.468 0.000 1.149 199 Y CB -0.153 38.066 38.460 -0.402 0.000 1.230 199 Y HN 0.530 nan 8.280 nan 0.000 0.586 200 E N 2.645 122.287 120.200 -0.930 0.000 2.166 200 E HA 0.052 4.418 4.350 0.027 0.000 0.279 200 E C -0.294 176.070 176.600 -0.392 0.000 1.095 200 E CA 0.111 55.971 56.400 -0.900 0.000 0.888 200 E CB 0.102 29.389 29.700 -0.688 0.000 1.041 200 E HN 0.410 nan 8.360 nan 0.000 0.414 201 D N 2.865 123.049 120.400 -0.359 0.000 2.751 201 D HA -0.197 4.459 4.640 0.027 0.000 0.233 201 D C -0.070 176.205 176.300 -0.043 0.000 1.149 201 D CA 1.471 55.380 54.000 -0.152 0.000 0.682 201 D CB -1.243 39.492 40.800 -0.108 0.000 1.068 201 D HN 0.686 nan 8.370 nan 0.000 0.429 202 G N -0.497 108.292 108.800 -0.018 0.000 2.325 202 G HA2 0.426 4.402 3.960 0.027 0.000 0.295 202 G HA3 0.426 4.402 3.960 0.027 0.000 0.295 202 G C -1.767 173.205 174.900 0.120 0.000 1.274 202 G CA -0.368 44.771 45.100 0.066 0.000 0.857 202 G HN 0.208 nan 8.290 nan 0.000 0.499 203 N N -0.610 118.192 118.700 0.169 0.000 2.599 203 N HA 0.517 5.273 4.740 0.027 0.000 0.283 203 N C -1.615 174.048 175.510 0.256 0.000 1.160 203 N CA -0.295 52.910 53.050 0.258 0.000 0.869 203 N CB 1.848 40.464 38.487 0.214 0.000 1.448 203 N HN 0.530 nan 8.380 nan 0.000 0.535 204 V N 3.348 123.462 119.914 0.333 0.000 2.540 204 V HA 0.551 4.687 4.120 0.027 0.000 0.302 204 V C -0.451 175.842 176.094 0.332 0.000 1.035 204 V CA -0.550 61.913 62.300 0.272 0.000 0.873 204 V CB 1.782 33.751 31.823 0.242 0.000 0.992 204 V HN 0.577 nan 8.190 nan 0.000 0.428 205 Q N 3.056 122.992 119.800 0.228 0.000 2.347 205 Q HA 0.575 4.931 4.340 0.027 0.000 0.271 205 Q C -1.449 174.636 176.000 0.141 0.000 1.064 205 Q CA -0.923 55.008 55.803 0.213 0.000 0.800 205 Q CB 3.187 32.011 28.738 0.144 0.000 1.304 205 Q HN 0.614 nan 8.270 nan 0.000 0.438 206 L N 2.646 123.961 121.223 0.152 0.000 2.275 206 L HA 0.498 4.854 4.340 0.027 0.000 0.288 206 L C -1.379 175.547 176.870 0.093 0.000 1.046 206 L CA -0.317 54.585 54.840 0.104 0.000 0.805 206 L CB 1.408 43.546 42.059 0.132 0.000 1.193 206 L HN 0.395 nan 8.230 nan 0.000 0.426 207 V N 4.623 124.572 119.914 0.058 0.000 2.444 207 V HA 0.694 4.830 4.120 0.027 0.000 0.294 207 V C -0.289 175.841 176.094 0.060 0.000 1.022 207 V CA -0.328 62.005 62.300 0.054 0.000 0.850 207 V CB 1.548 33.388 31.823 0.029 0.000 0.992 207 V HN 0.869 nan 8.190 nan 0.000 0.426 208 S N 4.160 119.911 115.700 0.084 0.000 2.549 208 S HA 0.795 5.281 4.470 0.027 0.000 0.280 208 S C -1.286 173.412 174.600 0.163 0.000 1.109 208 S CA -0.581 57.683 58.200 0.107 0.000 0.905 208 S CB 1.395 64.656 63.200 0.102 0.000 1.081 208 S HN 1.071 nan 8.310 nan 0.000 0.477 209 H N 1.430 120.501 119.070 0.001 0.000 3.037 209 H HA 0.629 5.200 4.556 0.026 0.000 0.355 209 H C -1.716 173.488 175.328 -0.207 0.000 1.263 209 H CA -0.827 55.148 56.048 -0.122 0.000 1.129 209 H CB 1.492 31.157 29.762 -0.162 0.000 1.861 209 H HN 0.660 nan 8.280 nan 0.000 0.546 210 K N 1.704 121.818 120.400 -0.477 0.000 2.468 210 K HA 0.264 4.600 4.320 0.027 0.000 0.252 210 K C -1.614 174.765 176.600 -0.368 0.000 0.932 210 K CA -0.641 55.322 56.287 -0.540 0.000 0.794 210 K CB 2.029 34.032 32.500 -0.828 0.000 1.241 210 K HN 0.590 nan 8.250 nan 0.000 0.428 211 D N 3.856 124.102 120.400 -0.257 0.000 2.175 211 D HA 0.357 5.013 4.640 0.027 0.000 0.248 211 D C -0.185 175.970 176.300 -0.241 0.000 1.047 211 D CA -0.268 53.602 54.000 -0.217 0.000 0.883 211 D CB 1.309 42.035 40.800 -0.124 0.000 1.180 211 D HN 0.313 nan 8.370 nan 0.000 0.438 212 I N 1.286 121.676 120.570 -0.299 0.000 2.509 212 I HA 0.274 4.460 4.170 0.027 0.000 0.293 212 I C -0.036 175.954 176.117 -0.210 0.000 1.020 212 I CA -0.647 60.501 61.300 -0.253 0.000 1.088 212 I CB 1.754 39.530 38.000 -0.374 0.000 1.267 212 I HN 0.295 nan 8.210 nan 0.000 0.430 213 Q N 4.234 123.965 119.800 -0.115 0.000 2.356 213 Q HA 0.556 4.912 4.340 0.027 0.000 0.270 213 Q C -1.843 174.142 176.000 -0.025 0.000 1.058 213 Q CA -0.425 55.327 55.803 -0.085 0.000 0.802 213 Q CB 2.790 31.489 28.738 -0.066 0.000 1.303 213 Q HN 0.658 nan 8.270 nan 0.000 0.444 214 D N 0.394 120.791 120.400 -0.005 0.000 2.677 214 D HA 0.479 5.135 4.640 0.027 0.000 0.298 214 D C -1.815 174.519 176.300 0.057 0.000 1.250 214 D CA -0.187 53.842 54.000 0.048 0.000 0.888 214 D CB 2.550 43.413 40.800 0.105 0.000 1.397 214 D HN 0.422 nan 8.370 nan 0.000 0.461 215 S N -0.062 115.690 115.700 0.087 0.000 2.549 215 S HA 0.736 5.222 4.470 0.027 0.000 0.280 215 S C -1.816 172.871 174.600 0.146 0.000 1.109 215 S CA -0.528 57.735 58.200 0.105 0.000 0.905 215 S CB 1.364 64.611 63.200 0.077 0.000 1.081 215 S HN 0.291 nan 8.310 nan 0.000 0.477 216 V N 4.107 124.138 119.914 0.194 0.000 2.841 216 V HA 0.550 4.686 4.120 0.027 0.000 0.310 216 V C -1.415 174.799 176.094 0.200 0.000 1.090 216 V CA -0.629 61.801 62.300 0.216 0.000 0.930 216 V CB 2.179 34.194 31.823 0.320 0.000 1.014 216 V HN 0.937 nan 8.190 nan 0.000 0.425 217 Q N 3.901 123.788 119.800 0.144 0.000 2.304 217 Q HA 0.418 4.774 4.340 0.027 0.000 0.260 217 Q C -0.258 175.815 176.000 0.122 0.000 0.965 217 Q CA -0.039 55.836 55.803 0.120 0.000 0.898 217 Q CB 1.564 30.350 28.738 0.080 0.000 1.196 217 Q HN 0.839 nan 8.270 nan 0.000 0.402 218 V N -0.554 119.442 119.914 0.137 0.000 2.769 218 V HA 0.837 4.973 4.120 0.027 0.000 0.312 218 V C 0.315 176.475 176.094 0.109 0.000 1.058 218 V CA -0.401 61.983 62.300 0.139 0.000 0.952 218 V CB 1.798 33.786 31.823 0.274 0.000 1.019 218 V HN 0.909 nan 8.190 nan 0.000 0.445 219 S N 1.924 117.660 115.700 0.059 0.000 4.107 219 S HA 0.501 4.987 4.470 0.027 0.000 0.196 219 S C 0.680 175.287 174.600 0.011 0.000 1.125 219 S CA 0.226 58.445 58.200 0.032 0.000 1.614 219 S CB 0.104 63.291 63.200 -0.021 0.000 1.234 219 S HN 1.662 nan 8.310 nan 0.000 0.799 220 S N 2.208 117.839 115.700 -0.114 0.000 2.614 220 S HA 0.247 4.733 4.470 0.027 0.000 0.265 220 S C 0.716 174.969 174.600 -0.578 0.000 1.303 220 S CA 0.164 58.230 58.200 -0.223 0.000 1.000 220 S CB 0.233 63.321 63.200 -0.188 0.000 0.935 220 S HN 0.710 nan 8.310 nan 0.000 0.551 221 D N 1.169 121.071 120.400 -0.830 0.000 2.104 221 D HA -0.205 4.451 4.640 0.027 0.000 0.194 221 D C 2.036 177.820 176.300 -0.861 0.000 0.994 221 D CA 1.883 55.034 54.000 -1.415 0.000 0.830 221 D CB -1.356 38.690 40.800 -1.258 0.000 0.959 221 D HN 0.546 nan 8.370 nan 0.000 0.452 222 V N -1.381 118.219 119.914 -0.523 0.000 2.379 222 V HA -0.180 3.956 4.120 0.027 0.000 0.245 222 V C 2.533 178.424 176.094 -0.339 0.000 1.044 222 V CA 1.846 63.928 62.300 -0.363 0.000 1.036 222 V CB -1.222 30.457 31.823 -0.240 0.000 0.664 222 V HN 0.123 nan 8.190 nan 0.000 0.453 223 Q N 1.081 120.689 119.800 -0.321 0.000 2.172 223 Q HA -0.080 4.276 4.340 0.027 0.000 0.200 223 Q C 2.107 177.910 176.000 -0.329 0.000 0.964 223 Q CA 2.451 58.101 55.803 -0.256 0.000 0.855 223 Q CB -0.910 27.719 28.738 -0.182 0.000 0.918 223 Q HN 0.700 nan 8.270 nan 0.000 0.444 224 T N 0.173 114.436 114.554 -0.485 0.000 2.737 224 T HA -0.042 4.324 4.350 0.027 0.000 0.265 224 T C 1.731 175.886 174.700 -0.908 0.000 1.038 224 T CA 1.326 63.027 62.100 -0.666 0.000 1.144 224 T CB -0.629 67.791 68.868 -0.747 0.000 0.866 224 T HN 0.457 nan 8.240 nan 0.000 0.434 225 A N 1.893 124.253 122.820 -0.767 0.000 1.948 225 A HA -0.225 4.111 4.320 0.027 0.000 0.220 225 A C 2.233 179.609 177.584 -0.346 0.000 1.177 225 A CA 1.887 53.599 52.037 -0.541 0.000 0.636 225 A CB -0.524 18.265 19.000 -0.351 0.000 0.815 225 A HN 0.484 nan 8.150 nan 0.000 0.449 226 K N -0.813 119.410 120.400 -0.294 0.000 2.057 226 K HA -0.132 4.204 4.320 0.027 0.000 0.207 226 K C 1.968 178.484 176.600 -0.140 0.000 1.049 226 K CA 1.345 57.525 56.287 -0.180 0.000 0.931 226 K CB -0.125 32.286 32.500 -0.149 0.000 0.714 226 K HN 0.352 nan 8.250 nan 0.000 0.440 227 E N 0.420 120.521 120.200 -0.165 0.000 2.106 227 E HA -0.103 4.263 4.350 0.027 0.000 0.192 227 E C 1.865 178.520 176.600 0.091 0.000 0.984 227 E CA 1.069 57.441 56.400 -0.045 0.000 0.806 227 E CB -0.213 29.470 29.700 -0.028 0.000 0.750 227 E HN 0.369 nan 8.360 nan 0.000 0.458 228 F N 0.040 119.869 119.950 -0.202 0.000 2.134 228 F HA -0.195 4.348 4.527 0.027 0.000 0.299 228 F C 2.152 177.772 175.800 -0.299 0.000 1.097 228 F CA 0.083 57.893 58.000 -0.317 0.000 1.264 228 F CB -0.098 38.426 39.000 -0.793 0.000 1.001 228 F HN 0.047 nan 8.300 nan 0.000 0.479 229 I N 0.606 121.110 120.570 -0.109 0.000 2.439 229 I HA -0.227 3.959 4.170 0.027 0.000 0.251 229 I C 2.061 178.006 176.117 -0.287 0.000 1.139 229 I CA 1.335 62.461 61.300 -0.289 0.000 1.438 229 I CB -0.686 37.185 38.000 -0.215 0.000 1.085 229 I HN -0.043 nan 8.210 nan 0.000 0.427 230 K N 0.136 120.459 120.400 -0.130 0.000 2.097 230 K HA -0.122 4.214 4.320 0.027 0.000 0.206 230 K C 2.137 178.689 176.600 -0.081 0.000 1.049 230 K CA 1.415 57.655 56.287 -0.078 0.000 0.933 230 K CB -0.230 32.259 32.500 -0.019 0.000 0.717 230 K HN 0.286 nan 8.250 nan 0.000 0.442 231 I N 0.869 121.403 120.570 -0.061 0.000 2.252 231 I HA -0.271 3.915 4.170 0.027 0.000 0.245 231 I C 2.200 178.185 176.117 -0.220 0.000 1.102 231 I CA 1.131 62.413 61.300 -0.030 0.000 1.385 231 I CB -0.211 37.847 38.000 0.097 0.000 1.064 231 I HN 0.109 nan 8.210 nan 0.000 0.414 232 I N 0.604 120.834 120.570 -0.567 0.000 2.127 232 I HA -0.337 3.849 4.170 0.027 0.000 0.241 232 I C 2.650 178.505 176.117 -0.436 0.000 1.075 232 I CA 1.708 62.413 61.300 -0.991 0.000 1.334 232 I CB -0.473 36.763 38.000 -1.274 0.000 1.040 232 I HN 0.306 nan 8.210 nan 0.000 0.405 233 E N 1.304 121.233 120.200 -0.451 0.000 2.058 233 E HA -0.303 4.063 4.350 0.027 0.000 0.194 233 E C 2.072 178.681 176.600 0.014 0.000 0.997 233 E CA 1.669 57.975 56.400 -0.156 0.000 0.801 233 E CB -0.212 29.450 29.700 -0.063 0.000 0.746 233 E HN 0.439 nan 8.360 nan 0.000 0.450 234 N N -0.257 118.455 118.700 0.020 0.000 2.104 234 N HA -0.202 4.554 4.740 0.027 0.000 0.190 234 N C 1.811 177.412 175.510 0.152 0.000 1.024 234 N CA 1.369 54.471 53.050 0.086 0.000 0.853 234 N CB -0.097 38.435 38.487 0.076 0.000 1.008 234 N HN 0.226 nan 8.380 nan 0.000 0.424 235 A N 0.993 123.932 122.820 0.199 0.000 1.897 235 A HA -0.071 4.265 4.320 0.027 0.000 0.215 235 A C 1.987 179.805 177.584 0.391 0.000 1.181 235 A CA 1.013 53.237 52.037 0.312 0.000 0.620 235 A CB -0.374 18.927 19.000 0.502 0.000 0.821 235 A HN 0.434 nan 8.150 nan 0.000 0.443 236 E N 0.047 120.512 120.200 0.443 0.000 2.072 236 E HA -0.162 4.204 4.350 0.027 0.000 0.191 236 E C 1.718 178.561 176.600 0.405 0.000 0.985 236 E CA 1.014 57.763 56.400 0.581 0.000 0.801 236 E CB -0.234 29.852 29.700 0.642 0.000 0.750 236 E HN 0.489 nan 8.360 nan 0.000 0.452 237 N N 1.231 120.073 118.700 0.237 0.000 2.069 237 N HA -0.203 4.553 4.740 0.027 0.000 0.191 237 N C 1.709 177.333 175.510 0.191 0.000 1.031 237 N CA 1.081 54.235 53.050 0.172 0.000 0.852 237 N CB -0.272 38.297 38.487 0.137 0.000 1.018 237 N HN 0.250 nan 8.380 nan 0.000 0.423 238 E N -0.594 119.733 120.200 0.212 0.000 2.058 238 E HA -0.233 4.133 4.350 0.027 0.000 0.194 238 E C 1.813 178.565 176.600 0.253 0.000 0.997 238 E CA 0.945 57.463 56.400 0.196 0.000 0.801 238 E CB -0.159 29.651 29.700 0.183 0.000 0.746 238 E HN 0.391 nan 8.360 nan 0.000 0.450 239 Y N 1.396 121.801 120.300 0.174 0.000 2.145 239 Y HA -0.220 4.347 4.550 0.028 0.000 0.286 239 Y C 2.268 178.281 175.900 0.189 0.000 1.145 239 Y CA 2.165 60.367 58.100 0.171 0.000 1.148 239 Y CB -0.600 37.991 38.460 0.218 0.000 0.981 239 Y HN 0.090 nan 8.280 nan 0.000 0.507 240 Q N -0.691 119.211 119.800 0.170 0.000 2.050 240 Q HA -0.184 4.172 4.340 0.027 0.000 0.202 240 Q C 2.014 178.029 176.000 0.025 0.000 0.980 240 Q CA 2.519 58.343 55.803 0.037 0.000 0.840 240 Q CB -0.205 28.587 28.738 0.090 0.000 0.898 240 Q HN 0.488 nan 8.270 nan 0.000 0.424 241 T N 0.666 115.261 114.554 0.068 0.000 2.665 241 T HA -0.206 4.160 4.350 0.027 0.000 0.268 241 T C 1.765 176.496 174.700 0.053 0.000 1.035 241 T CA 1.488 63.623 62.100 0.057 0.000 1.151 241 T CB -0.468 68.441 68.868 0.069 0.000 0.862 241 T HN 0.499 nan 8.240 nan 0.000 0.438 242 A N 0.797 123.657 122.820 0.067 0.000 1.933 242 A HA -0.002 4.334 4.320 0.027 0.000 0.218 242 A C 2.304 179.904 177.584 0.025 0.000 1.175 242 A CA 1.134 53.207 52.037 0.060 0.000 0.628 242 A CB -0.769 18.292 19.000 0.101 0.000 0.814 242 A HN 0.522 nan 8.150 nan 0.000 0.444 243 I N -0.436 120.119 120.570 -0.025 0.000 2.127 243 I HA -0.263 3.923 4.170 0.027 0.000 0.241 243 I C 2.752 178.938 176.117 0.115 0.000 1.075 243 I CA 1.634 62.910 61.300 -0.039 0.000 1.334 243 I CB -0.305 37.619 38.000 -0.127 0.000 1.040 243 I HN 0.242 nan 8.210 nan 0.000 0.405 244 S N 0.065 115.842 115.700 0.128 0.000 2.370 244 S HA -0.213 4.273 4.470 0.027 0.000 0.226 244 S C 1.841 176.517 174.600 0.126 0.000 1.033 244 S CA 1.382 59.675 58.200 0.154 0.000 1.011 244 S CB -0.285 62.945 63.200 0.051 0.000 0.852 244 S HN 0.451 nan 8.310 nan 0.000 0.457 245 E N 0.903 121.148 120.200 0.075 0.000 2.110 245 E HA -0.145 4.221 4.350 0.027 0.000 0.193 245 E C 1.921 178.552 176.600 0.051 0.000 0.988 245 E CA 0.939 57.372 56.400 0.055 0.000 0.804 245 E CB -0.178 29.546 29.700 0.040 0.000 0.745 245 E HN 0.319 nan 8.360 nan 0.000 0.458 246 N N -0.000 118.718 118.700 0.030 0.000 2.188 246 N HA -0.144 4.612 4.740 0.027 0.000 0.184 246 N C 1.369 176.864 175.510 -0.026 0.000 1.018 246 N CA 1.002 54.039 53.050 -0.022 0.000 0.858 246 N CB -0.132 38.305 38.487 -0.084 0.000 0.989 246 N HN 0.202 nan 8.380 nan 0.000 0.426 247 Y N 0.349 120.630 120.300 -0.030 0.000 2.128 247 Y HA -0.259 4.307 4.550 0.027 0.000 0.284 247 Y C 2.590 178.470 175.900 -0.034 0.000 1.154 247 Y CA 1.660 59.734 58.100 -0.044 0.000 1.149 247 Y CB -0.255 38.170 38.460 -0.059 0.000 0.976 247 Y HN 0.169 nan 8.280 nan 0.000 0.505 248 Q N -0.095 119.790 119.800 0.143 0.000 2.061 248 Q HA -0.164 4.192 4.340 0.027 0.000 0.204 248 Q C 2.084 178.122 176.000 0.063 0.000 0.984 248 Q CA 2.577 58.427 55.803 0.079 0.000 0.846 248 Q CB -0.522 28.249 28.738 0.055 0.000 0.902 248 Q HN 0.369 nan 8.270 nan 0.000 0.421 249 T N 0.184 114.767 114.554 0.049 0.000 2.777 249 T HA -0.114 4.252 4.350 0.027 0.000 0.266 249 T C 1.763 176.490 174.700 0.044 0.000 1.040 249 T CA 1.557 63.679 62.100 0.037 0.000 1.141 249 T CB -0.200 68.681 68.868 0.021 0.000 0.868 249 T HN 0.284 nan 8.240 nan 0.000 0.444 250 M N 1.027 120.647 119.600 0.034 0.000 2.117 250 M HA -0.113 4.383 4.480 0.027 0.000 0.262 250 M C 2.740 179.101 176.300 0.102 0.000 1.065 250 M CA 1.313 56.637 55.300 0.041 0.000 1.114 250 M CB -0.464 32.126 32.600 -0.016 0.000 1.361 250 M HN 0.241 nan 8.290 nan 0.000 0.408 251 S N 1.012 116.769 115.700 0.095 0.000 2.356 251 S HA -0.179 4.307 4.470 0.027 0.000 0.223 251 S C 1.158 175.877 174.600 0.198 0.000 1.032 251 S CA 2.100 60.384 58.200 0.140 0.000 1.005 251 S CB -0.374 62.875 63.200 0.081 0.000 0.867 251 S HN 0.634 nan 8.310 nan 0.000 0.449 252 D N -0.199 120.273 120.400 0.120 0.000 2.369 252 D HA 0.121 4.777 4.640 0.027 0.000 0.211 252 D C 1.422 177.765 176.300 0.071 0.000 1.077 252 D CA 0.809 54.867 54.000 0.097 0.000 0.842 252 D CB -0.006 40.834 40.800 0.068 0.000 0.947 252 D HN 0.536 nan 8.370 nan 0.000 0.509 253 T N -3.528 111.072 114.554 0.076 0.000 3.556 253 T HA 0.030 4.396 4.350 0.027 0.000 0.204 253 T C 1.889 176.626 174.700 0.062 0.000 0.896 253 T CA 0.874 63.005 62.100 0.053 0.000 1.380 253 T CB -0.853 68.037 68.868 0.037 0.000 1.584 253 T HN -0.104 nan 8.240 nan 0.000 0.411 254 T N 1.895 116.493 114.554 0.074 0.000 2.624 254 T HA -0.076 4.290 4.350 0.027 0.000 0.268 254 T C 1.494 176.266 174.700 0.120 0.000 1.041 254 T CA 2.001 64.149 62.100 0.080 0.000 1.159 254 T CB -0.769 68.145 68.868 0.078 0.000 0.863 254 T HN 0.351 nan 8.240 nan 0.000 0.434 255 F N 2.125 122.079 119.950 0.006 0.000 2.102 255 F HA -0.010 4.528 4.527 0.019 0.000 0.298 255 F C 2.192 177.997 175.800 0.008 0.000 1.105 255 F CA 1.211 59.216 58.000 0.009 0.000 1.239 255 F CB -0.303 38.705 39.000 0.014 0.000 0.991 255 F HN -0.018 nan 8.300 nan 0.000 0.474 256 K N 0.136 120.484 120.400 -0.087 0.000 2.103 256 K HA -0.132 4.204 4.320 0.027 0.000 0.207 256 K C 2.220 178.722 176.600 -0.162 0.000 1.048 256 K CA 1.173 57.346 56.287 -0.191 0.000 0.930 256 K CB -0.539 31.933 32.500 -0.048 0.000 0.716 256 K HN 0.362 nan 8.250 nan 0.000 0.444 257 A N 1.180 123.950 122.820 -0.083 0.000 2.015 257 A HA -0.074 4.262 4.320 0.027 0.000 0.219 257 A C 2.037 179.575 177.584 -0.076 0.000 1.163 257 A CA 0.978 52.979 52.037 -0.061 0.000 0.646 257 A CB -0.411 18.576 19.000 -0.021 0.000 0.806 257 A HN 0.140 nan 8.150 nan 0.000 0.448 258 L N -1.755 119.406 121.223 -0.103 0.000 2.072 258 L HA 0.024 4.380 4.340 0.027 0.000 0.205 258 L C 1.520 178.318 176.870 -0.120 0.000 1.079 258 L CA 0.933 55.721 54.840 -0.088 0.000 0.752 258 L CB -0.057 41.970 42.059 -0.054 0.000 0.906 258 L HN 0.372 nan 8.230 nan 0.000 0.436 259 R N -0.496 119.879 120.500 -0.209 0.000 2.566 259 R HA 0.326 4.682 4.340 0.027 0.000 0.271 259 R C -0.834 175.346 176.300 -0.199 0.000 1.071 259 R CA -0.694 55.302 56.100 -0.174 0.000 0.915 259 R CB 1.580 31.790 30.300 -0.151 0.000 1.228 259 R HN -0.001 nan 8.270 nan 0.000 0.449 260 R N 1.932 122.356 120.500 -0.126 0.000 2.738 260 R HA 0.008 4.364 4.340 0.027 0.000 0.268 260 R C 0.966 177.207 176.300 -0.099 0.000 1.062 260 R CA 0.094 56.130 56.100 -0.106 0.000 1.158 260 R CB 0.629 30.886 30.300 -0.071 0.000 1.046 260 R HN 0.650 nan 8.270 nan 0.000 0.493 261 Q N 0.442 120.195 119.800 -0.078 0.000 2.123 261 Q HA 0.019 4.375 4.340 0.027 0.000 0.199 261 Q C 0.329 176.312 176.000 -0.028 0.000 0.966 261 Q CA 1.029 56.805 55.803 -0.046 0.000 0.845 261 Q CB 0.201 28.924 28.738 -0.024 0.000 0.907 261 Q HN 0.413 nan 8.270 nan 0.000 0.439 262 L N -0.753 120.451 121.223 -0.032 0.000 2.479 262 L HA 0.441 4.797 4.340 0.027 0.000 0.255 262 L C -2.502 174.345 176.870 -0.039 0.000 1.026 262 L CA -2.473 52.351 54.840 -0.028 0.000 0.842 262 L CB 2.136 44.183 42.059 -0.019 0.000 1.444 262 L HN -0.179 nan 8.230 nan 0.000 0.409 263 P HA 0.010 nan 4.420 nan 0.000 0.271 263 P C 0.897 178.170 177.300 -0.045 0.000 1.244 263 P CA -0.475 62.593 63.100 -0.054 0.000 0.793 263 P CB 0.479 32.135 31.700 -0.073 0.000 0.984 264 V N -1.390 118.497 119.914 -0.045 0.000 2.660 264 V HA -0.249 3.887 4.120 0.027 0.000 0.257 264 V C 1.724 177.798 176.094 -0.033 0.000 1.088 264 V CA 2.454 64.732 62.300 -0.036 0.000 1.106 264 V CB -2.536 29.266 31.823 -0.035 0.000 0.686 264 V HN 0.701 nan 8.190 nan 0.000 0.481 265 T N -2.119 112.411 114.554 -0.039 0.000 3.007 265 T HA -0.090 4.276 4.350 0.027 0.000 0.270 265 T C 1.243 175.926 174.700 -0.028 0.000 1.107 265 T CA 0.852 62.931 62.100 -0.035 0.000 1.118 265 T CB -0.594 68.247 68.868 -0.045 0.000 0.889 265 T HN 0.647 nan 8.240 nan 0.000 0.506 266 R N 1.152 121.636 120.500 -0.027 0.000 3.651 266 R HA -0.137 4.219 4.340 0.027 0.000 0.292 266 R C -0.148 176.143 176.300 -0.016 0.000 1.161 266 R CA 0.917 57.006 56.100 -0.019 0.000 0.787 266 R CB -2.981 27.310 30.300 -0.014 0.000 1.249 266 R HN 0.813 nan 8.270 nan 0.000 0.476 267 T N -3.716 110.825 114.554 -0.021 0.000 2.864 267 T HA 0.542 4.908 4.350 0.027 0.000 0.299 267 T C -0.055 174.632 174.700 -0.021 0.000 1.166 267 T CA -1.361 60.730 62.100 -0.015 0.000 1.007 267 T CB 2.356 71.215 68.868 -0.015 0.000 1.219 267 T HN 0.085 nan 8.240 nan 0.000 0.506 268 K N 0.451 120.850 120.400 -0.003 0.000 2.188 268 K HA 0.394 4.730 4.320 0.027 0.000 0.246 268 K C 0.188 176.759 176.600 -0.049 0.000 1.026 268 K CA -0.454 55.835 56.287 0.003 0.000 0.871 268 K CB 0.252 32.787 32.500 0.058 0.000 1.042 268 K HN 0.467 nan 8.250 nan 0.000 0.509 269 I N 1.281 121.784 120.570 -0.112 0.000 2.634 269 I HA -0.085 4.101 4.170 0.027 0.000 0.284 269 I C 0.382 176.332 176.117 -0.278 0.000 1.124 269 I CA 0.086 61.185 61.300 -0.335 0.000 1.417 269 I CB 0.518 38.059 38.000 -0.765 0.000 1.396 269 I HN 0.514 nan 8.210 nan 0.000 0.571 270 D N 5.479 125.729 120.400 -0.250 0.000 2.411 270 D HA 0.054 4.710 4.640 0.027 0.000 0.225 270 D C 0.404 176.610 176.300 -0.157 0.000 1.156 270 D CA -0.205 53.728 54.000 -0.113 0.000 0.874 270 D CB 0.461 41.220 40.800 -0.068 0.000 1.034 270 D HN 0.346 nan 8.370 nan 0.000 0.502 271 W N 2.807 124.106 121.300 -0.002 0.000 2.467 271 W HA -0.056 4.618 4.660 0.023 0.000 0.275 271 W C 1.886 178.404 176.519 -0.001 0.000 1.239 271 W CA -0.095 57.249 57.345 -0.002 0.000 1.266 271 W CB -0.019 29.440 29.460 -0.001 0.000 1.112 271 W HN 0.395 nan 8.180 nan 0.000 0.576 272 N N 0.517 119.322 118.700 0.175 0.000 2.142 272 N HA -0.145 4.611 4.740 0.027 0.000 0.186 272 N C 1.598 177.137 175.510 0.048 0.000 1.023 272 N CA 1.198 54.309 53.050 0.101 0.000 0.852 272 N CB -0.509 38.023 38.487 0.076 0.000 0.998 272 N HN 0.135 nan 8.380 nan 0.000 0.424 273 K N 1.012 121.416 120.400 0.007 0.000 2.097 273 K HA -0.016 4.320 4.320 0.027 0.000 0.206 273 K C 1.993 178.574 176.600 -0.032 0.000 1.049 273 K CA 0.390 56.664 56.287 -0.023 0.000 0.933 273 K CB -0.325 32.145 32.500 -0.050 0.000 0.717 273 K HN 0.171 nan 8.250 nan 0.000 0.442 274 I N 1.417 121.952 120.570 -0.058 0.000 2.151 274 I HA -0.250 3.936 4.170 0.027 0.000 0.243 274 I C 2.199 178.334 176.117 0.029 0.000 1.080 274 I CA 1.385 62.651 61.300 -0.056 0.000 1.339 274 I CB -0.903 37.018 38.000 -0.131 0.000 1.039 274 I HN 0.099 nan 8.210 nan 0.000 0.409 275 L N 0.338 121.609 121.223 0.080 0.000 2.610 275 L HA -0.021 4.335 4.340 0.027 0.000 0.232 275 L C 1.399 178.297 176.870 0.047 0.000 1.149 275 L CA -0.091 54.799 54.840 0.083 0.000 0.872 275 L CB -0.448 41.675 42.059 0.107 0.000 0.992 275 L HN 0.284 nan 8.230 nan 0.000 0.447 276 S N 0.000 115.718 115.700 0.029 0.000 2.498 276 S HA 0.000 4.486 4.470 0.027 0.000 0.327 276 S CA 0.000 58.210 58.200 0.017 0.000 1.107 276 S CB 0.000 63.208 63.200 0.013 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517