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 1izn_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 YKIGK 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 -0.012 0.000 0.893 7 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 7 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 8 V N 5.241 125.146 119.914 -0.014 0.000 2.425 8 V HA 0.151 4.268 4.120 -0.005 0.000 0.276 8 V C 0.632 176.715 176.094 -0.018 0.000 1.017 8 V CA 0.555 62.844 62.300 -0.019 0.000 1.062 8 V CB 0.321 32.131 31.823 -0.022 0.000 0.997 8 V HN 0.799 nan 8.190 nan 0.000 0.476 9 S N 4.362 120.052 115.700 -0.018 0.000 2.587 9 S HA 0.117 4.584 4.470 -0.005 0.000 0.260 9 S C 0.819 175.408 174.600 -0.018 0.000 1.353 9 S CA -0.059 58.132 58.200 -0.016 0.000 0.995 9 S CB 0.658 63.850 63.200 -0.014 0.000 0.912 9 S HN 0.760 nan 8.310 nan 0.000 0.568 10 D N 0.834 121.225 120.400 -0.015 0.000 2.219 10 D HA -0.087 4.550 4.640 -0.005 0.000 0.205 10 D C 2.029 178.320 176.300 -0.016 0.000 0.970 10 D CA 1.539 55.530 54.000 -0.015 0.000 0.851 10 D CB -0.355 40.440 40.800 -0.009 0.000 0.943 10 D HN 0.926 nan 8.370 nan 0.000 0.488 11 E N 1.142 121.333 120.200 -0.015 0.000 2.072 11 E HA -0.165 4.182 4.350 -0.005 0.000 0.191 11 E C 1.609 178.195 176.600 -0.023 0.000 0.985 11 E CA 0.874 57.266 56.400 -0.013 0.000 0.801 11 E CB -0.325 29.368 29.700 -0.011 0.000 0.750 11 E HN 0.251 nan 8.360 nan 0.000 0.452 12 E N 1.200 121.382 120.200 -0.030 0.000 2.072 12 E HA -0.117 4.230 4.350 -0.005 0.000 0.191 12 E C 2.093 178.653 176.600 -0.066 0.000 0.985 12 E CA 0.984 57.357 56.400 -0.045 0.000 0.801 12 E CB 0.021 29.696 29.700 -0.042 0.000 0.750 12 E HN 0.246 nan 8.360 nan 0.000 0.452 13 K N 0.508 120.875 120.400 -0.056 0.000 2.097 13 K HA -0.101 4.216 4.320 -0.005 0.000 0.206 13 K C 2.168 178.723 176.600 -0.075 0.000 1.049 13 K CA 0.895 57.141 56.287 -0.069 0.000 0.933 13 K CB -0.031 32.443 32.500 -0.045 0.000 0.717 13 K HN -0.002 nan 8.250 nan 0.000 0.442 14 V N 1.429 121.316 119.914 -0.046 0.000 2.358 14 V HA -0.219 3.898 4.120 -0.005 0.000 0.246 14 V C 2.239 178.309 176.094 -0.040 0.000 1.047 14 V CA 1.579 63.863 62.300 -0.026 0.000 1.035 14 V CB -0.417 31.409 31.823 0.003 0.000 0.658 14 V HN 0.284 nan 8.190 nan 0.000 0.452 15 R N -0.473 119.995 120.500 -0.053 0.000 2.092 15 R HA -0.059 4.278 4.340 -0.005 0.000 0.231 15 R C 2.242 178.451 176.300 -0.152 0.000 1.119 15 R CA 1.494 57.556 56.100 -0.064 0.000 0.970 15 R CB -0.365 29.903 30.300 -0.053 0.000 0.864 15 R HN 0.447 nan 8.270 nan 0.000 0.440 16 I N 0.567 121.002 120.570 -0.226 0.000 2.142 16 I HA -0.261 3.906 4.170 -0.005 0.000 0.240 16 I C 2.651 178.426 176.117 -0.570 0.000 1.078 16 I CA 1.272 62.297 61.300 -0.459 0.000 1.343 16 I CB -0.491 37.247 38.000 -0.436 0.000 1.046 16 I HN 0.166 nan 8.210 nan 0.000 0.405 17 A N 0.849 123.488 122.820 -0.303 0.000 1.917 17 A HA -0.245 4.072 4.320 -0.005 0.000 0.219 17 A C 2.529 180.066 177.584 -0.079 0.000 1.182 17 A CA 2.162 54.105 52.037 -0.156 0.000 0.633 17 A CB -0.918 18.044 19.000 -0.063 0.000 0.819 17 A HN 0.469 nan 8.150 nan 0.000 0.448 18 A N -0.514 122.273 122.820 -0.055 0.000 1.902 18 A HA -0.168 4.149 4.320 -0.005 0.000 0.217 18 A C 2.134 179.739 177.584 0.035 0.000 1.181 18 A CA 2.039 54.092 52.037 0.027 0.000 0.623 18 A CB -0.446 18.581 19.000 0.046 0.000 0.818 18 A HN 0.572 nan 8.150 nan 0.000 0.443 19 K N -0.951 119.411 120.400 -0.063 0.000 2.026 19 K HA -0.102 4.215 4.320 -0.005 0.000 0.208 19 K C 1.772 178.446 176.600 0.122 0.000 1.048 19 K CA 1.610 57.885 56.287 -0.021 0.000 0.929 19 K CB -0.363 32.006 32.500 -0.218 0.000 0.713 19 K HN 0.549 nan 8.250 nan 0.000 0.439 20 F N 0.892 120.815 119.950 -0.045 0.000 2.095 20 F HA -0.250 4.274 4.527 -0.005 0.000 0.298 20 F C 2.267 178.050 175.800 -0.030 0.000 1.104 20 F CA 0.670 58.635 58.000 -0.060 0.000 1.232 20 F CB -0.198 38.746 39.000 -0.093 0.000 0.987 20 F HN 0.021 nan 8.300 nan 0.000 0.475 21 I N 0.338 120.999 120.570 0.151 0.000 2.163 21 I HA -0.291 3.876 4.170 -0.005 0.000 0.243 21 I C 2.502 178.642 176.117 0.039 0.000 1.085 21 I CA 1.957 63.242 61.300 -0.025 0.000 1.347 21 I CB -0.777 37.224 38.000 0.003 0.000 1.044 21 I HN 0.233 nan 8.210 nan 0.000 0.408 22 T N -3.335 111.343 114.554 0.207 0.000 3.113 22 T HA -0.121 4.226 4.350 -0.005 0.000 0.263 22 T C 1.155 176.041 174.700 0.309 0.000 1.143 22 T CA 0.934 63.217 62.100 0.305 0.000 1.090 22 T CB -0.450 68.554 68.868 0.228 0.000 0.922 22 T HN 0.358 nan 8.240 nan 0.000 0.521 23 H N 0.954 120.123 119.070 0.164 0.000 2.505 23 H HA 0.706 5.259 4.556 -0.005 0.000 0.286 23 H C 1.006 176.396 175.328 0.102 0.000 1.072 23 H CA -0.351 55.781 56.048 0.139 0.000 1.141 23 H CB -0.187 29.637 29.762 0.104 0.000 1.550 23 H HN 0.547 nan 8.280 nan 0.000 0.547 24 A N 2.263 125.186 122.820 0.170 0.000 2.483 24 A HA 0.248 4.565 4.320 -0.005 0.000 0.238 24 A C -1.930 175.752 177.584 0.163 0.000 1.070 24 A CA -1.003 51.059 52.037 0.041 0.000 0.770 24 A CB 0.096 18.992 19.000 -0.173 0.000 1.008 24 A HN 0.137 nan 8.150 nan 0.000 0.497 25 P HA 0.240 nan 4.420 nan 0.000 0.276 25 P C -2.767 174.600 177.300 0.110 0.000 1.244 25 P CA -1.572 61.552 63.100 0.039 0.000 0.801 25 P CB -0.166 31.462 31.700 -0.121 0.000 1.006 26 P HA -0.080 nan 4.420 nan 0.000 0.262 26 P C 0.930 177.969 177.300 -0.434 0.000 1.182 26 P CA 1.265 64.384 63.100 0.032 0.000 0.761 26 P CB -0.322 31.512 31.700 0.223 0.000 0.795 27 G N 2.939 111.345 108.800 -0.656 0.000 2.155 27 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.257 27 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.257 27 G C 0.334 175.043 174.900 -0.318 0.000 0.983 27 G CA 0.236 44.753 45.100 -0.972 0.000 0.676 27 G HN 0.629 nan 8.290 nan 0.000 0.528 28 E N -1.391 118.735 120.200 -0.123 0.000 2.876 28 E HA 0.300 4.647 4.350 -0.005 0.000 0.208 28 E C 1.253 177.810 176.600 -0.072 0.000 0.981 28 E CA -0.682 55.666 56.400 -0.086 0.000 1.174 28 E CB 0.224 29.849 29.700 -0.126 0.000 1.047 28 E HN 0.325 nan 8.360 nan 0.000 0.477 29 F N 2.580 122.421 119.950 -0.182 0.000 2.065 29 F HA -0.292 4.232 4.527 -0.005 0.000 0.298 29 F C 1.497 177.173 175.800 -0.206 0.000 1.112 29 F CA 2.210 60.002 58.000 -0.348 0.000 1.212 29 F CB -0.045 38.672 39.000 -0.473 0.000 0.975 29 F HN 0.009 nan 8.300 nan 0.000 0.476 30 N N 0.315 119.011 118.700 -0.006 0.000 2.104 30 N HA -0.184 4.553 4.740 -0.005 0.000 0.190 30 N C 1.554 177.028 175.510 -0.059 0.000 1.024 30 N CA 1.755 54.804 53.050 -0.002 0.000 0.853 30 N CB -0.430 38.122 38.487 0.109 0.000 1.008 30 N HN 0.343 nan 8.380 nan 0.000 0.424 31 E N 0.179 120.332 120.200 -0.079 0.000 2.058 31 E HA -0.096 4.251 4.350 -0.005 0.000 0.194 31 E C 2.013 178.525 176.600 -0.147 0.000 0.997 31 E CA 0.732 57.079 56.400 -0.088 0.000 0.801 31 E CB -0.448 29.197 29.700 -0.091 0.000 0.746 31 E HN 0.081 nan 8.360 nan 0.000 0.450 32 V N 0.599 120.381 119.914 -0.220 0.000 2.343 32 V HA -0.239 3.878 4.120 -0.005 0.000 0.247 32 V C 1.964 177.894 176.094 -0.275 0.000 1.051 32 V CA 1.782 63.927 62.300 -0.257 0.000 1.036 32 V CB -0.487 31.156 31.823 -0.300 0.000 0.654 32 V HN 0.232 nan 8.190 nan 0.000 0.451 33 F N 1.569 121.194 119.950 -0.543 0.000 2.102 33 F HA -0.170 4.354 4.527 -0.005 0.000 0.298 33 F C 2.399 178.060 175.800 -0.231 0.000 1.105 33 F CA 1.885 59.589 58.000 -0.494 0.000 1.239 33 F CB -0.445 38.142 39.000 -0.689 0.000 0.991 33 F HN 0.167 nan 8.300 nan 0.000 0.474 34 N N 0.568 119.178 118.700 -0.150 0.000 2.166 34 N HA -0.181 4.556 4.740 -0.005 0.000 0.186 34 N C 1.443 176.834 175.510 -0.197 0.000 1.019 34 N CA 1.582 54.538 53.050 -0.156 0.000 0.856 34 N CB -0.517 37.952 38.487 -0.030 0.000 0.993 34 N HN 0.355 nan 8.380 nan 0.000 0.426 35 D N 0.733 121.026 120.400 -0.178 0.000 2.084 35 D HA -0.094 4.543 4.640 -0.005 0.000 0.194 35 D C 2.169 178.368 176.300 -0.168 0.000 0.990 35 D CA 0.697 54.604 54.000 -0.154 0.000 0.826 35 D CB -0.456 40.251 40.800 -0.155 0.000 0.971 35 D HN -0.012 nan 8.370 nan 0.000 0.453 36 V N 1.050 120.842 119.914 -0.203 0.000 2.332 36 V HA -0.240 3.877 4.120 -0.005 0.000 0.248 36 V C 2.563 178.525 176.094 -0.221 0.000 1.055 36 V CA 1.734 63.940 62.300 -0.157 0.000 1.038 36 V CB -0.499 31.243 31.823 -0.134 0.000 0.651 36 V HN 0.164 nan 8.190 nan 0.000 0.450 37 R N -0.195 120.073 120.500 -0.387 0.000 2.083 37 R HA -0.153 4.184 4.340 -0.005 0.000 0.237 37 R C 2.210 178.402 176.300 -0.180 0.000 1.137 37 R CA 1.584 57.473 56.100 -0.351 0.000 0.951 37 R CB -0.194 29.817 30.300 -0.482 0.000 0.851 37 R HN 0.336 nan 8.270 nan 0.000 0.434 38 L N 0.871 122.005 121.223 -0.149 0.000 2.217 38 L HA -0.089 4.248 4.340 -0.005 0.000 0.211 38 L C 2.270 179.098 176.870 -0.069 0.000 1.107 38 L CA 1.207 55.994 54.840 -0.090 0.000 0.783 38 L CB -0.846 41.169 42.059 -0.075 0.000 0.919 38 L HN 0.330 nan 8.230 nan 0.000 0.442 39 L N -1.140 120.040 121.223 -0.073 0.000 2.068 39 L HA -0.180 4.157 4.340 -0.005 0.000 0.204 39 L C 2.447 179.299 176.870 -0.031 0.000 1.076 39 L CA 0.428 55.244 54.840 -0.040 0.000 0.753 39 L CB -0.452 41.595 42.059 -0.020 0.000 0.910 39 L HN 0.177 nan 8.230 nan 0.000 0.439 40 L N 0.733 121.929 121.223 -0.045 0.000 2.083 40 L HA -0.168 4.169 4.340 -0.005 0.000 0.209 40 L C 1.077 177.925 176.870 -0.037 0.000 1.083 40 L CA 1.401 56.217 54.840 -0.040 0.000 0.752 40 L CB -0.796 41.229 42.059 -0.057 0.000 0.899 40 L HN 0.490 nan 8.230 nan 0.000 0.433 41 N N 0.978 119.650 118.700 -0.046 0.000 2.725 41 N HA -0.276 4.461 4.740 -0.005 0.000 0.251 41 N C -0.696 174.799 175.510 -0.025 0.000 1.031 41 N CA 0.933 53.962 53.050 -0.035 0.000 0.720 41 N CB -1.554 36.917 38.487 -0.026 0.000 0.930 41 N HN 0.653 nan 8.380 nan 0.000 0.543 42 N N 0.279 118.963 118.700 -0.026 0.000 2.932 42 N HA 0.105 4.842 4.740 -0.005 0.000 0.242 42 N C -0.490 175.016 175.510 -0.008 0.000 1.351 42 N CA -0.380 52.662 53.050 -0.013 0.000 0.785 42 N CB 0.620 39.100 38.487 -0.011 0.000 1.501 42 N HN 0.053 nan 8.380 nan 0.000 0.584 43 D N 0.821 121.221 120.400 -0.000 0.000 2.218 43 D HA -0.077 4.560 4.640 -0.005 0.000 0.204 43 D C 1.275 177.594 176.300 0.031 0.000 0.976 43 D CA 0.799 54.810 54.000 0.018 0.000 0.853 43 D CB 0.417 41.232 40.800 0.026 0.000 0.939 43 D HN 0.516 nan 8.370 nan 0.000 0.481 44 N N 0.575 119.288 118.700 0.021 0.000 2.084 44 N HA -0.080 4.656 4.740 -0.005 0.000 0.190 44 N C 2.105 177.631 175.510 0.026 0.000 1.030 44 N CA 0.502 53.566 53.050 0.022 0.000 0.849 44 N CB -0.236 38.259 38.487 0.013 0.000 1.012 44 N HN 0.272 nan 8.380 nan 0.000 0.423 45 L N 0.523 121.758 121.223 0.020 0.000 2.093 45 L HA -0.103 4.233 4.340 -0.005 0.000 0.208 45 L C 2.340 179.235 176.870 0.041 0.000 1.085 45 L CA 0.437 55.290 54.840 0.021 0.000 0.755 45 L CB -0.351 41.713 42.059 0.007 0.000 0.904 45 L HN 0.112 nan 8.230 nan 0.000 0.435 46 L N 0.182 121.432 121.223 0.044 0.000 2.079 46 L HA -0.195 4.142 4.340 -0.005 0.000 0.210 46 L C 2.633 179.595 176.870 0.153 0.000 1.081 46 L CA 1.732 56.622 54.840 0.083 0.000 0.752 46 L CB -0.446 41.643 42.059 0.049 0.000 0.896 46 L HN 0.099 nan 8.230 nan 0.000 0.433 47 R N -0.869 119.702 120.500 0.119 0.000 2.235 47 R HA -0.072 4.265 4.340 -0.005 0.000 0.213 47 R C 1.958 178.311 176.300 0.088 0.000 1.059 47 R CA 0.483 56.650 56.100 0.112 0.000 0.997 47 R CB -0.183 30.159 30.300 0.071 0.000 0.884 47 R HN 0.404 nan 8.270 nan 0.000 0.462 48 E N -0.021 120.225 120.200 0.077 0.000 2.085 48 E HA -0.127 4.220 4.350 -0.005 0.000 0.194 48 E C 1.612 178.263 176.600 0.085 0.000 0.994 48 E CA 1.589 58.026 56.400 0.060 0.000 0.801 48 E CB -0.029 29.698 29.700 0.046 0.000 0.743 48 E HN 0.466 nan 8.360 nan 0.000 0.453 49 G N -0.764 108.115 108.800 0.131 0.000 3.441 49 G HA2 0.327 4.283 3.960 -0.005 0.000 0.263 49 G HA3 0.327 4.283 3.960 -0.005 0.000 0.263 49 G C 1.281 176.340 174.900 0.265 0.000 1.014 49 G CA 0.504 45.716 45.100 0.187 0.000 0.833 49 G HN 0.280 nan 8.290 nan 0.000 0.514 50 A N 1.815 124.804 122.820 0.281 0.000 1.837 50 A HA 0.142 4.459 4.320 -0.005 0.000 0.216 50 A C 2.836 180.658 177.584 0.396 0.000 1.210 50 A CA 2.633 54.941 52.037 0.451 0.000 0.632 50 A CB -1.168 18.036 19.000 0.339 0.000 0.843 50 A HN 1.006 nan 8.150 nan 0.000 0.448 51 A N -1.398 121.460 122.820 0.062 0.000 1.915 51 A HA -0.343 3.974 4.320 -0.005 0.000 0.220 51 A C 2.151 179.793 177.584 0.095 0.000 1.198 51 A CA 2.338 54.340 52.037 -0.059 0.000 0.647 51 A CB -1.315 17.636 19.000 -0.082 0.000 0.825 51 A HN 0.835 nan 8.150 nan 0.000 0.456 52 H N -0.870 118.236 119.070 0.059 0.000 2.387 52 H HA -0.046 4.507 4.556 -0.005 0.000 0.299 52 H C 2.383 177.803 175.328 0.154 0.000 1.090 52 H CA 1.114 57.206 56.048 0.073 0.000 1.332 52 H CB -0.007 29.796 29.762 0.069 0.000 1.386 52 H HN 0.507 nan 8.280 nan 0.000 0.516 53 A N 0.802 123.769 122.820 0.245 0.000 1.858 53 A HA -0.151 4.166 4.320 -0.005 0.000 0.216 53 A C 2.141 179.899 177.584 0.291 0.000 1.190 53 A CA 1.336 53.505 52.037 0.221 0.000 0.617 53 A CB -1.087 18.092 19.000 0.298 0.000 0.827 53 A HN 0.366 nan 8.150 nan 0.000 0.443 54 F N 0.417 120.444 119.950 0.128 0.000 2.091 54 F HA -0.179 4.345 4.527 -0.005 0.000 0.299 54 F C 2.863 178.763 175.800 0.166 0.000 1.103 54 F CA 1.064 59.112 58.000 0.079 0.000 1.228 54 F CB -0.962 38.037 39.000 -0.002 0.000 0.984 54 F HN 0.264 nan 8.300 nan 0.000 0.477 55 A N -0.543 122.340 122.820 0.106 0.000 1.865 55 A HA -0.290 4.027 4.320 -0.005 0.000 0.217 55 A C 2.131 179.884 177.584 0.282 0.000 1.191 55 A CA 1.957 54.089 52.037 0.158 0.000 0.623 55 A CB -1.018 17.976 19.000 -0.010 0.000 0.826 55 A HN 0.368 nan 8.150 nan 0.000 0.444 56 Q N -1.358 118.527 119.800 0.142 0.000 2.061 56 Q HA -0.220 4.117 4.340 -0.005 0.000 0.204 56 Q C 1.831 177.903 176.000 0.119 0.000 0.984 56 Q CA 2.430 58.279 55.803 0.075 0.000 0.846 56 Q CB -0.711 27.987 28.738 -0.067 0.000 0.902 56 Q HN 0.714 nan 8.270 nan 0.000 0.421 57 Y N 0.975 121.307 120.300 0.053 0.000 2.036 57 Y HA -0.287 4.260 4.550 -0.005 0.000 0.273 57 Y C 1.869 177.783 175.900 0.023 0.000 1.135 57 Y CA 2.412 60.533 58.100 0.035 0.000 1.106 57 Y CB -0.681 37.809 38.460 0.050 0.000 0.976 57 Y HN 0.268 nan 8.280 nan 0.000 0.483 58 N N 0.086 118.849 118.700 0.106 0.000 2.132 58 N HA -0.255 4.482 4.740 -0.005 0.000 0.191 58 N C 1.923 177.384 175.510 -0.082 0.000 1.015 58 N CA 2.140 55.179 53.050 -0.020 0.000 0.864 58 N CB -0.471 38.111 38.487 0.157 0.000 1.006 58 N HN 0.500 nan 8.380 nan 0.000 0.430 59 M N 0.658 120.269 119.600 0.018 0.000 2.077 59 M HA -0.176 4.301 4.480 -0.005 0.000 0.261 59 M C 1.541 177.867 176.300 0.044 0.000 1.070 59 M CA 1.899 57.224 55.300 0.042 0.000 1.125 59 M CB -0.335 32.339 32.600 0.124 0.000 1.339 59 M HN 0.148 nan 8.290 nan 0.000 0.409 60 D N -1.285 119.071 120.400 -0.072 0.000 2.348 60 D HA -0.158 4.479 4.640 -0.005 0.000 0.216 60 D C 1.643 177.738 176.300 -0.342 0.000 0.970 60 D CA 0.675 54.558 54.000 -0.194 0.000 0.889 60 D CB -0.161 40.520 40.800 -0.198 0.000 0.912 60 D HN 0.232 nan 8.370 nan 0.000 0.524 61 Q N -0.315 119.302 119.800 -0.306 0.000 2.360 61 Q HA 0.146 4.483 4.340 -0.005 0.000 0.202 61 Q C 0.053 176.015 176.000 -0.064 0.000 0.915 61 Q CA -0.271 55.339 55.803 -0.322 0.000 0.943 61 Q CB -0.192 28.218 28.738 -0.546 0.000 1.064 61 Q HN 0.531 nan 8.270 nan 0.000 0.511 62 F N 1.361 121.230 119.950 -0.136 0.000 2.969 62 F HA -0.241 4.283 4.527 -0.005 0.000 0.273 62 F C -0.203 175.531 175.800 -0.110 0.000 0.986 62 F CA -0.077 57.875 58.000 -0.080 0.000 0.926 62 F CB -1.711 37.293 39.000 0.005 0.000 0.887 62 F HN -0.130 nan 8.300 nan 0.000 0.816 63 T N 2.800 117.339 114.554 -0.025 0.000 2.765 63 T HA 0.087 4.434 4.350 -0.005 0.000 0.284 63 T C -1.947 172.641 174.700 -0.187 0.000 0.946 63 T CA -0.655 61.371 62.100 -0.124 0.000 1.185 63 T CB 0.461 69.215 68.868 -0.189 0.000 0.887 63 T HN 0.033 nan 8.240 nan 0.000 0.532 64 P HA 0.277 nan 4.420 nan 0.000 0.276 64 P C -0.444 176.687 177.300 -0.281 0.000 1.253 64 P CA -0.199 62.783 63.100 -0.196 0.000 0.766 64 P CB 0.801 32.464 31.700 -0.062 0.000 0.845 65 V N 4.018 123.704 119.914 -0.380 0.000 2.960 65 V HA 0.501 4.618 4.120 -0.005 0.000 0.315 65 V C -0.598 175.272 176.094 -0.373 0.000 1.087 65 V CA -0.956 61.136 62.300 -0.347 0.000 0.982 65 V CB 2.409 33.965 31.823 -0.444 0.000 1.039 65 V HN 0.316 nan 8.190 nan 0.000 0.437 66 K N 5.138 125.381 120.400 -0.262 0.000 2.389 66 K HA 0.355 4.672 4.320 -0.005 0.000 0.261 66 K C -0.747 175.743 176.600 -0.182 0.000 1.014 66 K CA -0.605 55.548 56.287 -0.224 0.000 0.920 66 K CB 1.129 33.540 32.500 -0.149 0.000 1.149 66 K HN 0.672 nan 8.250 nan 0.000 0.444 67 I N 3.602 124.031 120.570 -0.236 0.000 2.813 67 I HA -0.092 4.075 4.170 -0.005 0.000 0.287 67 I C 1.819 177.934 176.117 -0.002 0.000 1.196 67 I CA 0.555 61.758 61.300 -0.162 0.000 1.421 67 I CB 0.712 38.581 38.000 -0.219 0.000 1.365 67 I HN 0.776 nan 8.210 nan 0.000 0.591 68 E N 4.914 125.137 120.200 0.039 0.000 2.399 68 E HA -0.289 4.058 4.350 -0.005 0.000 0.231 68 E C 0.844 177.486 176.600 0.071 0.000 1.124 68 E CA 1.891 58.330 56.400 0.064 0.000 0.941 68 E CB -0.226 29.526 29.700 0.087 0.000 0.790 68 E HN 0.896 nan 8.360 nan 0.000 0.461 69 G N -1.724 107.152 108.800 0.126 0.000 5.473 69 G HA2 0.087 4.044 3.960 -0.005 0.000 0.206 69 G HA3 0.087 4.044 3.960 -0.005 0.000 0.206 69 G C -0.080 174.857 174.900 0.061 0.000 0.904 69 G CA -0.077 45.065 45.100 0.069 0.000 0.697 69 G HN 0.123 nan 8.290 nan 0.000 0.279 70 Y N 0.554 120.832 120.300 -0.036 0.000 2.462 70 Y HA 0.212 4.759 4.550 -0.005 0.000 0.261 70 Y C 1.638 177.516 175.900 -0.037 0.000 1.146 70 Y CA 0.260 58.342 58.100 -0.031 0.000 1.283 70 Y CB 0.693 39.134 38.460 -0.032 0.000 1.090 70 Y HN 0.439 nan 8.280 nan 0.000 0.526 71 D N 0.675 121.121 120.400 0.076 0.000 3.076 71 D HA -0.259 4.378 4.640 -0.005 0.000 0.218 71 D C 0.088 176.402 176.300 0.025 0.000 1.156 71 D CA 1.217 55.235 54.000 0.031 0.000 0.921 71 D CB -1.510 39.305 40.800 0.025 0.000 1.113 71 D HN 0.601 nan 8.370 nan 0.000 0.418 72 D N -0.497 119.921 120.400 0.030 0.000 2.379 72 D HA -0.116 4.521 4.640 -0.005 0.000 0.243 72 D C 0.179 176.371 176.300 -0.179 0.000 1.088 72 D CA 0.081 54.059 54.000 -0.037 0.000 0.925 72 D CB -0.117 40.657 40.800 -0.042 0.000 0.888 72 D HN 0.280 nan 8.370 nan 0.000 0.529 73 Q N 0.814 120.453 119.800 -0.268 0.000 3.553 73 Q HA -0.091 4.246 4.340 -0.005 0.000 0.363 73 Q C -0.345 175.426 176.000 -0.382 0.000 1.136 73 Q CA 0.406 55.886 55.803 -0.537 0.000 1.269 73 Q CB -0.112 27.913 28.738 -1.188 0.000 0.995 73 Q HN 0.353 nan 8.270 nan 0.000 0.442 74 V N 4.191 123.888 119.914 -0.362 0.000 2.630 74 V HA 0.411 4.528 4.120 -0.005 0.000 0.305 74 V C -0.236 175.698 176.094 -0.266 0.000 1.046 74 V CA -0.915 61.223 62.300 -0.270 0.000 0.934 74 V CB 1.639 33.307 31.823 -0.257 0.000 1.003 74 V HN 0.653 nan 8.190 nan 0.000 0.451 75 L N 6.942 128.056 121.223 -0.182 0.000 2.260 75 L HA 0.472 4.809 4.340 -0.005 0.000 0.289 75 L C -0.097 176.675 176.870 -0.164 0.000 1.057 75 L CA -0.304 54.427 54.840 -0.182 0.000 0.811 75 L CB 1.147 43.078 42.059 -0.215 0.000 1.184 75 L HN 0.511 nan 8.230 nan 0.000 0.429 76 I N 3.954 124.346 120.570 -0.297 0.000 2.494 76 I HA 0.079 4.246 4.170 -0.005 0.000 0.289 76 I C 0.785 176.753 176.117 -0.247 0.000 1.106 76 I CA 0.430 61.435 61.300 -0.491 0.000 1.369 76 I CB 0.453 37.940 38.000 -0.855 0.000 1.410 76 I HN 0.701 nan 8.210 nan 0.000 0.523 77 T N 1.041 115.528 114.554 -0.111 0.000 2.804 77 T HA 0.311 4.658 4.350 -0.005 0.000 0.290 77 T C 0.830 175.589 174.700 0.099 0.000 1.099 77 T CA -0.722 61.416 62.100 0.063 0.000 1.011 77 T CB 1.649 70.566 68.868 0.082 0.000 1.291 77 T HN 0.640 nan 8.240 nan 0.000 0.523 78 E N 0.088 120.272 120.200 -0.027 0.000 2.072 78 E HA -0.215 4.132 4.350 -0.005 0.000 0.191 78 E C 1.540 178.034 176.600 -0.177 0.000 0.985 78 E CA 1.181 57.535 56.400 -0.077 0.000 0.801 78 E CB -0.674 28.896 29.700 -0.217 0.000 0.750 78 E HN 0.700 nan 8.360 nan 0.000 0.452 79 H N 0.742 119.696 119.070 -0.193 0.000 2.460 79 H HA -0.060 4.493 4.556 -0.005 0.000 0.297 79 H C 2.039 176.962 175.328 -0.675 0.000 1.103 79 H CA 1.524 57.273 56.048 -0.498 0.000 1.292 79 H CB -0.304 28.991 29.762 -0.779 0.000 1.376 79 H HN 0.467 nan 8.280 nan 0.000 0.531 80 G N 0.038 108.615 108.800 -0.373 0.000 3.088 80 G HA2 -0.089 3.868 3.960 -0.005 0.000 0.217 80 G HA3 -0.089 3.868 3.960 -0.005 0.000 0.217 80 G C 0.057 175.064 174.900 0.178 0.000 1.159 80 G CA -0.195 44.892 45.100 -0.022 0.000 0.760 80 G HN 0.141 nan 8.290 nan 0.000 0.550 81 D N 1.200 121.627 120.400 0.044 0.000 2.348 81 D HA 0.124 4.761 4.640 -0.005 0.000 0.259 81 D C 1.777 177.849 176.300 -0.380 0.000 1.296 81 D CA -0.211 53.514 54.000 -0.459 0.000 0.931 81 D CB 0.414 41.089 40.800 -0.209 0.000 1.067 81 D HN 0.034 nan 8.370 nan 0.000 0.503 82 L N 3.127 124.079 121.223 -0.452 0.000 2.013 82 L HA -0.128 4.209 4.340 -0.005 0.000 0.212 82 L C 1.989 178.725 176.870 -0.224 0.000 1.073 82 L CA 1.588 56.265 54.840 -0.272 0.000 0.753 82 L CB -0.361 41.543 42.059 -0.258 0.000 0.890 82 L HN 0.754 nan 8.230 nan 0.000 0.432 83 G N -1.571 107.065 108.800 -0.273 0.000 2.284 83 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.201 83 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.201 83 G C 0.742 175.552 174.900 -0.151 0.000 0.998 83 G CA 0.241 45.232 45.100 -0.182 0.000 0.651 83 G HN 0.357 nan 8.290 nan 0.000 0.489 84 N N 1.316 119.920 118.700 -0.160 0.000 2.280 84 N HA 0.321 5.058 4.740 -0.005 0.000 0.192 84 N C 1.517 176.963 175.510 -0.106 0.000 1.109 84 N CA 1.349 54.331 53.050 -0.113 0.000 0.855 84 N CB 0.081 38.512 38.487 -0.093 0.000 0.974 84 N HN 1.474 nan 8.380 nan 0.000 0.482 85 G N 0.876 109.583 108.800 -0.155 0.000 2.143 85 G HA2 -0.162 3.794 3.960 -0.005 0.000 0.175 85 G HA3 -0.162 3.794 3.960 -0.005 0.000 0.175 85 G C -0.229 174.614 174.900 -0.095 0.000 1.004 85 G CA -0.419 44.629 45.100 -0.085 0.000 0.671 85 G HN 0.382 nan 8.290 nan 0.000 0.512 86 R N -1.229 119.111 120.500 -0.266 0.000 2.837 86 R HA 0.804 5.141 4.340 -0.005 0.000 0.271 86 R C -1.030 174.905 176.300 -0.608 0.000 0.993 86 R CA -0.778 55.149 56.100 -0.288 0.000 0.931 86 R CB 1.363 31.548 30.300 -0.192 0.000 1.206 86 R HN 0.035 nan 8.270 nan 0.000 0.474 87 F N 0.400 119.958 119.950 -0.653 0.000 2.618 87 F HA 0.505 5.029 4.527 -0.005 0.000 0.332 87 F C -0.333 175.038 175.800 -0.715 0.000 1.061 87 F CA -0.968 56.612 58.000 -0.700 0.000 0.974 87 F CB 1.153 39.711 39.000 -0.736 0.000 1.310 87 F HN 0.075 nan 8.300 nan 0.000 0.491 88 L N 1.191 122.391 121.223 -0.038 0.000 2.322 88 L HA 0.366 4.703 4.340 -0.005 0.000 0.279 88 L C -0.620 176.430 176.870 0.300 0.000 1.036 88 L CA -0.235 54.659 54.840 0.090 0.000 0.807 88 L CB 0.969 43.125 42.059 0.162 0.000 1.226 88 L HN 0.421 nan 8.230 nan 0.000 0.433 89 D N 3.800 124.347 120.400 0.245 0.000 2.460 89 D HA 0.256 4.892 4.640 -0.005 0.000 0.268 89 D C -1.790 174.565 176.300 0.092 0.000 1.153 89 D CA -2.102 52.017 54.000 0.198 0.000 0.929 89 D CB 1.343 42.223 40.800 0.134 0.000 1.015 89 D HN 0.169 nan 8.370 nan 0.000 0.502 90 P HA -0.212 nan 4.420 nan 0.000 0.217 90 P C 1.460 178.773 177.300 0.022 0.000 1.148 90 P CA 0.791 63.925 63.100 0.057 0.000 0.828 90 P CB 0.698 32.411 31.700 0.021 0.000 0.783 91 R N 0.152 120.646 120.500 -0.009 0.000 2.070 91 R HA -0.051 4.286 4.340 -0.005 0.000 0.227 91 R C 2.235 178.556 176.300 0.035 0.000 1.147 91 R CA 1.650 57.754 56.100 0.007 0.000 0.924 91 R CB -0.567 29.729 30.300 -0.007 0.000 0.827 91 R HN 0.049 nan 8.270 nan 0.000 0.431 92 N N 0.827 119.541 118.700 0.024 0.000 2.396 92 N HA -0.087 4.650 4.740 -0.005 0.000 0.180 92 N C -0.129 175.408 175.510 0.046 0.000 1.028 92 N CA 0.893 53.982 53.050 0.065 0.000 0.893 92 N CB 0.163 38.618 38.487 -0.054 0.000 0.967 92 N HN 0.255 nan 8.380 nan 0.000 0.440 93 K N 0.029 120.440 120.400 0.018 0.000 3.230 93 K HA -0.173 4.144 4.320 -0.005 0.000 0.285 93 K C 0.252 176.867 176.600 0.025 0.000 1.196 93 K CA 0.485 56.794 56.287 0.037 0.000 0.838 93 K CB -2.100 30.433 32.500 0.054 0.000 1.262 93 K HN 0.422 nan 8.250 nan 0.000 0.492 94 I N -3.655 116.900 120.570 -0.025 0.000 3.830 94 I HA 0.502 4.669 4.170 -0.005 0.000 0.272 94 I C 0.443 176.577 176.117 0.028 0.000 1.333 94 I CA -0.897 60.395 61.300 -0.014 0.000 1.006 94 I CB 1.571 39.501 38.000 -0.118 0.000 1.472 94 I HN -0.030 nan 8.210 nan 0.000 0.604 95 S N 0.916 116.638 115.700 0.037 0.000 2.500 95 S HA 0.756 5.223 4.470 -0.005 0.000 0.301 95 S C -0.946 173.709 174.600 0.092 0.000 1.092 95 S CA -0.604 57.597 58.200 0.002 0.000 1.030 95 S CB 0.909 64.099 63.200 -0.017 0.000 1.031 95 S HN 0.592 nan 8.310 nan 0.000 0.483 96 F N 2.242 122.220 119.950 0.048 0.000 2.569 96 F HA 0.671 5.195 4.527 -0.005 0.000 0.312 96 F C -0.764 175.121 175.800 0.142 0.000 1.109 96 F CA -1.092 56.950 58.000 0.070 0.000 0.919 96 F CB 1.314 40.339 39.000 0.042 0.000 1.211 96 F HN 0.419 nan 8.300 nan 0.000 0.446 97 K N 4.384 124.972 120.400 0.313 0.000 2.248 97 K HA 0.314 4.631 4.320 -0.005 0.000 0.281 97 K C -1.894 174.977 176.600 0.452 0.000 1.054 97 K CA -0.451 55.990 56.287 0.257 0.000 0.903 97 K CB 0.849 33.434 32.500 0.141 0.000 1.077 97 K HN 0.891 nan 8.250 nan 0.000 0.474 98 F N 4.612 124.769 119.950 0.345 0.000 2.391 98 F HA 0.130 4.654 4.527 -0.005 0.000 0.359 98 F C 0.445 176.309 175.800 0.106 0.000 1.122 98 F CA -0.693 57.463 58.000 0.261 0.000 1.120 98 F CB 0.704 39.883 39.000 0.298 0.000 1.142 98 F HN 0.478 nan 8.300 nan 0.000 0.483 99 D N 5.171 125.274 120.400 -0.495 0.000 2.316 99 D HA 0.039 4.676 4.640 -0.005 0.000 0.245 99 D C 0.674 176.446 176.300 -0.879 0.000 1.171 99 D CA 0.032 53.768 54.000 -0.439 0.000 0.856 99 D CB 0.734 41.382 40.800 -0.252 0.000 1.090 99 D HN 0.731 nan 8.370 nan 0.000 0.476 100 H N 2.652 121.387 119.070 -0.559 0.000 2.428 100 H HA -0.018 4.535 4.556 -0.005 0.000 0.296 100 H C 1.638 176.846 175.328 -0.200 0.000 1.062 100 H CA 0.879 56.681 56.048 -0.410 0.000 1.350 100 H CB 0.379 30.083 29.762 -0.096 0.000 1.403 100 H HN 0.408 nan 8.280 nan 0.000 0.533 101 L N 0.190 121.327 121.223 -0.142 0.000 1.993 101 L HA 0.010 4.346 4.340 -0.005 0.000 0.206 101 L C 0.535 177.383 176.870 -0.037 0.000 1.074 101 L CA 0.841 55.663 54.840 -0.029 0.000 0.746 101 L CB 0.009 42.005 42.059 -0.105 0.000 0.896 101 L HN 0.113 nan 8.230 nan 0.000 0.435 102 R N 0.200 120.642 120.500 -0.098 0.000 2.811 102 R HA -0.090 4.247 4.340 -0.005 0.000 0.265 102 R C 1.108 177.348 176.300 -0.100 0.000 1.026 102 R CA 0.256 56.310 56.100 -0.076 0.000 1.142 102 R CB 0.346 30.598 30.300 -0.080 0.000 1.027 102 R HN 0.142 nan 8.270 nan 0.000 0.465 103 K N 1.260 121.641 120.400 -0.031 0.000 2.148 103 K HA -0.093 4.224 4.320 -0.005 0.000 0.204 103 K C -0.109 176.500 176.600 0.015 0.000 1.050 103 K CA 1.205 57.498 56.287 0.010 0.000 0.942 103 K CB 0.276 32.799 32.500 0.037 0.000 0.724 103 K HN 0.479 nan 8.250 nan 0.000 0.446 104 E N -0.398 119.792 120.200 -0.017 0.000 2.319 104 E HA 0.314 4.661 4.350 -0.005 0.000 0.268 104 E C -1.210 175.385 176.600 -0.009 0.000 1.050 104 E CA -0.526 55.877 56.400 0.004 0.000 0.878 104 E CB 1.633 31.334 29.700 0.002 0.000 1.066 104 E HN 0.197 nan 8.360 nan 0.000 0.406 105 A N 1.968 124.835 122.820 0.078 0.000 2.410 105 A HA 0.507 4.824 4.320 -0.005 0.000 0.289 105 A C -0.661 177.002 177.584 0.132 0.000 1.200 105 A CA -0.489 51.653 52.037 0.175 0.000 0.751 105 A CB 1.049 20.331 19.000 0.469 0.000 1.161 105 A HN 0.431 nan 8.150 nan 0.000 0.459 106 S N 0.697 116.468 115.700 0.119 0.000 2.874 106 S HA 0.699 5.166 4.470 -0.005 0.000 0.318 106 S C -0.804 173.872 174.600 0.126 0.000 1.109 106 S CA 0.357 58.621 58.200 0.108 0.000 0.878 106 S CB 0.917 64.157 63.200 0.066 0.000 1.307 106 S HN 1.552 nan 8.310 nan 0.000 0.592 107 D N -0.177 120.284 120.400 0.102 0.000 2.828 107 D HA -0.099 4.538 4.640 -0.005 0.000 0.241 107 D C -2.566 173.800 176.300 0.110 0.000 1.142 107 D CA -0.180 53.875 54.000 0.092 0.000 0.755 107 D CB -2.078 38.763 40.800 0.068 0.000 1.014 107 D HN 0.232 nan 8.370 nan 0.000 0.420 108 P HA 0.203 nan 4.420 nan 0.000 0.271 108 P C -0.259 177.100 177.300 0.098 0.000 1.244 108 P CA 0.008 63.189 63.100 0.136 0.000 0.793 108 P CB 0.618 32.406 31.700 0.146 0.000 0.984 109 Q N 0.332 120.179 119.800 0.079 0.000 2.285 109 Q HA 0.362 4.699 4.340 -0.005 0.000 0.269 109 Q C -2.597 173.435 176.000 0.054 0.000 1.030 109 Q CA -2.051 53.786 55.803 0.057 0.000 0.788 109 Q CB 2.341 31.098 28.738 0.032 0.000 1.266 109 Q HN 0.279 nan 8.270 nan 0.000 0.438 110 P HA -0.051 nan 4.420 nan 0.000 0.266 110 P C -0.698 176.625 177.300 0.039 0.000 1.195 110 P CA 0.235 63.372 63.100 0.061 0.000 0.768 110 P CB 0.584 32.321 31.700 0.062 0.000 0.838 111 E N 1.828 122.051 120.200 0.038 0.000 3.303 111 E HA 0.113 4.460 4.350 -0.005 0.000 0.215 111 E C -0.810 175.807 176.600 0.029 0.000 1.181 111 E CA -0.450 55.966 56.400 0.026 0.000 0.998 111 E CB 0.073 29.786 29.700 0.021 0.000 1.312 111 E HN 0.376 nan 8.360 nan 0.000 0.412 112 D N 1.991 122.407 120.400 0.027 0.000 2.472 112 D HA -0.041 4.596 4.640 -0.005 0.000 0.248 112 D C 0.470 176.782 176.300 0.020 0.000 1.174 112 D CA 0.514 54.529 54.000 0.025 0.000 0.883 112 D CB 0.710 41.522 40.800 0.020 0.000 1.149 112 D HN 0.218 nan 8.370 nan 0.000 0.488 113 T N 1.094 115.662 114.554 0.023 0.000 2.729 113 T HA 0.105 4.451 4.350 -0.005 0.000 0.298 113 T C 1.304 176.012 174.700 0.014 0.000 1.013 113 T CA -0.399 61.715 62.100 0.022 0.000 0.957 113 T CB 0.818 69.704 68.868 0.029 0.000 1.130 113 T HN 0.455 nan 8.240 nan 0.000 0.526 114 E N 0.284 120.493 120.200 0.014 0.000 2.170 114 E HA -0.054 4.293 4.350 -0.005 0.000 0.191 114 E C 1.213 177.813 176.600 -0.000 0.000 0.981 114 E CA 1.130 57.534 56.400 0.007 0.000 0.830 114 E CB -1.185 28.520 29.700 0.010 0.000 0.775 114 E HN 1.181 nan 8.360 nan 0.000 0.470 115 S N -0.628 115.075 115.700 0.004 0.000 3.533 115 S HA -0.243 4.224 4.470 -0.005 0.000 0.347 115 S C 1.080 175.662 174.600 -0.030 0.000 1.101 115 S CA 0.952 59.149 58.200 -0.006 0.000 1.009 115 S CB -2.438 60.758 63.200 -0.007 0.000 0.916 115 S HN 0.707 nan 8.310 nan 0.000 0.496 116 A N 0.556 123.358 122.820 -0.029 0.000 1.887 116 A HA 0.551 4.868 4.320 -0.005 0.000 0.210 116 A C 1.890 179.416 177.584 -0.098 0.000 1.221 116 A CA 1.047 53.049 52.037 -0.057 0.000 0.635 116 A CB -0.348 18.631 19.000 -0.035 0.000 0.881 116 A HN 1.148 nan 8.150 nan 0.000 0.456 117 L N -1.170 120.023 121.223 -0.051 0.000 2.554 117 L HA 0.228 4.565 4.340 -0.005 0.000 0.225 117 L C 1.566 178.436 176.870 0.001 0.000 1.104 117 L CA 0.876 55.685 54.840 -0.052 0.000 0.866 117 L CB -0.202 41.893 42.059 0.060 0.000 1.047 117 L HN 0.031 nan 8.230 nan 0.000 0.468 118 K N 0.111 120.517 120.400 0.011 0.000 2.173 118 K HA -0.250 4.067 4.320 -0.005 0.000 0.207 118 K C 1.895 178.525 176.600 0.050 0.000 1.046 118 K CA 1.185 57.498 56.287 0.044 0.000 0.929 118 K CB -0.354 32.162 32.500 0.027 0.000 0.720 118 K HN 0.468 nan 8.250 nan 0.000 0.453 119 Q N -0.095 119.691 119.800 -0.023 0.000 2.014 119 Q HA -0.180 4.157 4.340 -0.005 0.000 0.207 119 Q C 2.149 178.257 176.000 0.179 0.000 0.993 119 Q CA 1.810 57.608 55.803 -0.010 0.000 0.850 119 Q CB -0.413 28.214 28.738 -0.185 0.000 0.916 119 Q HN 0.508 nan 8.270 nan 0.000 0.417 120 W N 0.702 122.013 121.300 0.018 0.000 2.332 120 W HA -0.206 4.451 4.660 -0.005 0.000 0.321 120 W C 2.609 179.148 176.519 0.033 0.000 1.219 120 W CA 0.378 57.734 57.345 0.019 0.000 1.277 120 W CB -0.407 29.086 29.460 0.056 0.000 1.161 120 W HN 0.218 nan 8.180 nan 0.000 0.476 121 R N 1.074 121.772 120.500 0.331 0.000 2.159 121 R HA -0.243 4.094 4.340 -0.005 0.000 0.249 121 R C 1.437 177.818 176.300 0.135 0.000 1.136 121 R CA 2.508 58.730 56.100 0.203 0.000 0.951 121 R CB -1.062 29.334 30.300 0.159 0.000 0.876 121 R HN 0.227 nan 8.270 nan 0.000 0.440 122 D N -0.567 119.903 120.400 0.117 0.000 2.219 122 D HA -0.092 4.545 4.640 -0.005 0.000 0.205 122 D C 1.646 177.990 176.300 0.073 0.000 0.970 122 D CA 1.196 55.243 54.000 0.080 0.000 0.851 122 D CB -0.016 40.824 40.800 0.066 0.000 0.943 122 D HN 0.384 nan 8.370 nan 0.000 0.488 123 A N 0.637 123.513 122.820 0.093 0.000 1.840 123 A HA -0.128 4.189 4.320 -0.005 0.000 0.214 123 A C 2.587 180.187 177.584 0.027 0.000 1.198 123 A CA 0.976 53.047 52.037 0.056 0.000 0.608 123 A CB -0.948 18.090 19.000 0.064 0.000 0.839 123 A HN 0.305 nan 8.150 nan 0.000 0.443 124 C N -0.438 118.885 119.300 0.039 0.000 2.393 124 C HA -0.153 4.304 4.460 -0.005 0.000 0.276 124 C C 2.476 177.495 174.990 0.047 0.000 1.215 124 C CA 1.416 60.455 59.018 0.035 0.000 1.743 124 C CB -1.367 26.434 27.740 0.102 0.000 2.044 124 C HN 0.794 nan 8.230 nan 0.000 0.464 125 D N 0.860 121.294 120.400 0.056 0.000 2.205 125 D HA -0.162 4.475 4.640 -0.005 0.000 0.190 125 D C 2.005 178.327 176.300 0.036 0.000 1.002 125 D CA 2.343 56.366 54.000 0.038 0.000 0.848 125 D CB -0.191 40.625 40.800 0.027 0.000 0.975 125 D HN 0.415 nan 8.370 nan 0.000 0.449 126 S N -0.951 114.769 115.700 0.034 0.000 2.603 126 S HA 0.216 4.683 4.470 -0.005 0.000 0.220 126 S C 1.639 176.258 174.600 0.033 0.000 0.967 126 S CA 0.448 58.667 58.200 0.033 0.000 0.920 126 S CB 0.266 63.483 63.200 0.028 0.000 0.773 126 S HN 0.463 nan 8.310 nan 0.000 0.529 127 A N 0.999 123.836 122.820 0.028 0.000 1.935 127 A HA 0.206 4.523 4.320 -0.005 0.000 0.214 127 A C 1.930 179.546 177.584 0.055 0.000 1.178 127 A CA 0.563 52.611 52.037 0.019 0.000 0.640 127 A CB -0.383 18.605 19.000 -0.020 0.000 0.825 127 A HN 0.427 nan 8.150 nan 0.000 0.447 128 L N -0.414 120.850 121.223 0.068 0.000 2.131 128 L HA 0.097 4.434 4.340 -0.005 0.000 0.206 128 L C 2.297 179.261 176.870 0.157 0.000 1.087 128 L CA 1.545 56.462 54.840 0.129 0.000 0.767 128 L CB -0.462 41.659 42.059 0.104 0.000 0.917 128 L HN 0.365 nan 8.230 nan 0.000 0.441 129 R N -0.746 119.807 120.500 0.089 0.000 2.211 129 R HA -0.174 4.163 4.340 -0.005 0.000 0.240 129 R C 1.981 178.318 176.300 0.060 0.000 1.144 129 R CA 1.181 57.320 56.100 0.064 0.000 0.992 129 R CB -0.171 30.156 30.300 0.045 0.000 0.869 129 R HN 0.556 nan 8.270 nan 0.000 0.462 130 A N -0.482 122.386 122.820 0.080 0.000 1.903 130 A HA -0.150 4.167 4.320 -0.005 0.000 0.213 130 A C 1.816 179.459 177.584 0.099 0.000 1.185 130 A CA 0.677 52.752 52.037 0.063 0.000 0.628 130 A CB -0.647 18.387 19.000 0.057 0.000 0.830 130 A HN 0.501 nan 8.150 nan 0.000 0.446 131 Y N 1.090 121.419 120.300 0.049 0.000 2.128 131 Y HA -0.223 4.323 4.550 -0.005 0.000 0.284 131 Y C 2.221 178.238 175.900 0.196 0.000 1.154 131 Y CA 2.046 60.224 58.100 0.130 0.000 1.149 131 Y CB -0.575 37.957 38.460 0.121 0.000 0.976 131 Y HN 0.054 nan 8.280 nan 0.000 0.505 132 V N 0.994 120.909 119.914 0.002 0.000 2.295 132 V HA -0.313 3.804 4.120 -0.005 0.000 0.246 132 V C 2.351 178.416 176.094 -0.049 0.000 1.049 132 V CA 2.373 64.634 62.300 -0.065 0.000 1.024 132 V CB -0.626 31.143 31.823 -0.090 0.000 0.648 132 V HN 0.333 nan 8.190 nan 0.000 0.447 133 K N -0.430 119.930 120.400 -0.066 0.000 2.280 133 K HA -0.194 4.123 4.320 -0.005 0.000 0.202 133 K C 1.617 178.125 176.600 -0.155 0.000 1.047 133 K CA 1.391 57.621 56.287 -0.095 0.000 0.942 133 K CB -0.190 32.271 32.500 -0.065 0.000 0.739 133 K HN 0.448 nan 8.250 nan 0.000 0.457 134 D N -0.844 119.420 120.400 -0.226 0.000 2.305 134 D HA -0.013 4.624 4.640 -0.005 0.000 0.206 134 D C 1.026 176.922 176.300 -0.673 0.000 0.974 134 D CA 1.053 54.795 54.000 -0.430 0.000 0.871 134 D CB 0.297 40.793 40.800 -0.507 0.000 0.947 134 D HN 0.335 nan 8.370 nan 0.000 0.516 135 H N -2.565 116.327 119.070 -0.296 0.000 3.255 135 H HA 0.198 4.751 4.556 -0.005 0.000 0.256 135 H C -0.450 174.489 175.328 -0.649 0.000 1.049 135 H CA -0.069 55.688 56.048 -0.485 0.000 1.202 135 H CB 0.668 30.008 29.762 -0.703 0.000 1.497 135 H HN -0.044 nan 8.280 nan 0.000 0.503 136 Y N 1.051 121.189 120.300 -0.272 0.000 2.388 136 Y HA 0.251 4.798 4.550 -0.005 0.000 0.328 136 Y C -1.741 174.006 175.900 -0.254 0.000 0.963 136 Y CA -3.232 54.706 58.100 -0.271 0.000 1.240 136 Y CB 1.121 39.407 38.460 -0.291 0.000 1.118 136 Y HN 0.011 nan 8.280 nan 0.000 0.484 137 P HA -0.231 nan 4.420 nan 0.000 0.217 137 P C 0.570 177.760 177.300 -0.184 0.000 1.158 137 P CA 1.751 64.768 63.100 -0.138 0.000 0.887 137 P CB 0.397 32.029 31.700 -0.113 0.000 0.792 138 N N -1.201 117.361 118.700 -0.230 0.000 2.571 138 N HA 0.256 4.993 4.740 -0.005 0.000 0.298 138 N C -0.111 175.024 175.510 -0.625 0.000 1.671 138 N CA -0.267 52.545 53.050 -0.395 0.000 0.900 138 N CB -0.035 38.243 38.487 -0.349 0.000 1.365 138 N HN -0.077 nan 8.380 nan 0.000 0.493 139 G N -0.276 108.199 108.800 -0.541 0.000 2.504 139 G HA2 0.576 4.532 3.960 -0.005 0.000 0.288 139 G HA3 0.576 4.532 3.960 -0.005 0.000 0.288 139 G C -0.974 173.356 174.900 -0.950 0.000 1.182 139 G CA -0.078 44.703 45.100 -0.532 0.000 0.894 139 G HN 0.151 nan 8.290 nan 0.000 0.521 140 F N -1.120 118.807 119.950 -0.039 0.000 2.645 140 F HA 0.569 5.093 4.527 -0.005 0.000 0.310 140 F C 0.310 176.068 175.800 -0.070 0.000 1.102 140 F CA -1.134 56.838 58.000 -0.045 0.000 0.952 140 F CB 1.744 40.728 39.000 -0.027 0.000 1.326 140 F HN 0.773 nan 8.300 nan 0.000 0.456 141 C N -0.872 118.500 119.300 0.120 0.000 3.090 141 C HA 0.975 5.432 4.460 -0.005 0.000 0.305 141 C C -0.949 174.007 174.990 -0.056 0.000 1.292 141 C CA -0.699 58.328 59.018 0.013 0.000 1.482 141 C CB 1.524 29.272 27.740 0.013 0.000 1.897 141 C HN 0.883 nan 8.230 nan 0.000 0.469 142 T N 1.748 116.210 114.554 -0.154 0.000 3.143 142 T HA 0.530 4.877 4.350 -0.005 0.000 0.312 142 T C -0.860 173.590 174.700 -0.416 0.000 0.986 142 T CA -0.274 61.636 62.100 -0.317 0.000 1.024 142 T CB 1.440 70.038 68.868 -0.449 0.000 1.030 142 T HN 0.771 nan 8.240 nan 0.000 0.448 143 V N 4.280 123.994 119.914 -0.334 0.000 2.398 143 V HA 0.487 4.604 4.120 -0.005 0.000 0.286 143 V C -1.024 174.906 176.094 -0.273 0.000 1.026 143 V CA -0.800 61.374 62.300 -0.209 0.000 0.868 143 V CB 0.851 32.660 31.823 -0.024 0.000 0.982 143 V HN 0.824 nan 8.190 nan 0.000 0.443 144 Y N 2.052 122.377 120.300 0.042 0.000 2.341 144 Y HA 0.663 5.210 4.550 -0.005 0.000 0.337 144 Y C 0.837 176.771 175.900 0.057 0.000 1.014 144 Y CA -0.581 57.543 58.100 0.039 0.000 1.111 144 Y CB 1.975 40.441 38.460 0.010 0.000 1.194 144 Y HN 0.697 nan 8.280 nan 0.000 0.462 145 G N 3.711 112.649 108.800 0.229 0.000 2.370 145 G HA2 0.589 4.546 3.960 -0.005 0.000 0.317 145 G HA3 0.589 4.546 3.960 -0.005 0.000 0.317 145 G C -1.277 173.711 174.900 0.147 0.000 1.162 145 G CA -0.527 44.680 45.100 0.177 0.000 0.922 145 G HN 0.560 nan 8.290 nan 0.000 0.454 146 K N 0.774 121.248 120.400 0.123 0.000 2.579 146 K HA 0.565 4.882 4.320 -0.005 0.000 0.284 146 K C -1.285 175.357 176.600 0.071 0.000 0.990 146 K CA -0.724 55.614 56.287 0.084 0.000 0.880 146 K CB 2.120 34.659 32.500 0.065 0.000 1.488 146 K HN 0.440 nan 8.250 nan 0.000 0.425 147 S N 2.594 118.325 115.700 0.051 0.000 2.448 147 S HA 0.394 4.861 4.470 -0.005 0.000 0.320 147 S C -0.610 174.013 174.600 0.038 0.000 1.071 147 S CA -0.825 57.402 58.200 0.044 0.000 1.113 147 S CB 0.164 63.383 63.200 0.031 0.000 0.972 147 S HN 0.506 nan 8.310 nan 0.000 0.465 148 I N 5.206 125.801 120.570 0.042 0.000 2.347 148 I HA 0.288 4.455 4.170 -0.005 0.000 0.283 148 I C -0.500 175.636 176.117 0.032 0.000 1.058 148 I CA -0.429 60.893 61.300 0.036 0.000 1.202 148 I CB -0.028 37.995 38.000 0.039 0.000 1.386 148 I HN 0.897 nan 8.210 nan 0.000 0.475 149 D N 4.519 124.934 120.400 0.024 0.000 2.740 149 D HA -0.192 4.445 4.640 -0.005 0.000 0.231 149 D C 0.747 177.061 176.300 0.023 0.000 1.194 149 D CA 1.093 55.106 54.000 0.020 0.000 0.673 149 D CB -1.502 39.309 40.800 0.018 0.000 0.995 149 D HN 1.146 nan 8.370 nan 0.000 0.411 150 G N -0.660 108.155 108.800 0.025 0.000 2.420 150 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.221 150 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.221 150 G C 0.166 175.088 174.900 0.037 0.000 1.117 150 G CA 0.173 45.289 45.100 0.027 0.000 0.657 150 G HN 0.706 nan 8.290 nan 0.000 0.512 151 Q N 1.243 121.069 119.800 0.044 0.000 2.293 151 Q HA 0.468 4.805 4.340 -0.005 0.000 0.251 151 Q C -0.074 175.970 176.000 0.074 0.000 0.930 151 Q CA -0.091 55.748 55.803 0.060 0.000 0.893 151 Q CB 0.980 29.754 28.738 0.060 0.000 1.215 151 Q HN 0.606 nan 8.270 nan 0.000 0.425 152 Q N 1.385 121.244 119.800 0.100 0.000 2.261 152 Q HA 0.319 4.656 4.340 -0.005 0.000 0.252 152 Q C -0.444 175.654 176.000 0.164 0.000 0.915 152 Q CA -0.091 55.789 55.803 0.128 0.000 0.915 152 Q CB 1.290 30.118 28.738 0.150 0.000 1.204 152 Q HN 0.623 nan 8.270 nan 0.000 0.421 153 T N -0.759 113.890 114.554 0.159 0.000 2.933 153 T HA 0.637 4.984 4.350 -0.005 0.000 0.305 153 T C -0.474 174.339 174.700 0.187 0.000 1.092 153 T CA -0.736 61.461 62.100 0.163 0.000 1.008 153 T CB 0.821 69.743 68.868 0.091 0.000 1.102 153 T HN 0.402 nan 8.240 nan 0.000 0.469 154 I N 2.714 123.426 120.570 0.237 0.000 2.336 154 I HA 0.472 4.638 4.170 -0.005 0.000 0.292 154 I C -0.432 175.811 176.117 0.210 0.000 0.991 154 I CA -1.044 60.414 61.300 0.262 0.000 1.227 154 I CB 1.387 39.591 38.000 0.340 0.000 1.366 154 I HN 0.560 nan 8.210 nan 0.000 0.466 155 I N 6.185 126.845 120.570 0.150 0.000 2.420 155 I HA 0.446 4.613 4.170 -0.005 0.000 0.282 155 I C 0.015 176.208 176.117 0.127 0.000 1.019 155 I CA -0.416 60.927 61.300 0.071 0.000 1.130 155 I CB 1.574 39.490 38.000 -0.140 0.000 1.262 155 I HN 0.585 nan 8.210 nan 0.000 0.454 156 A N 5.993 128.907 122.820 0.156 0.000 2.276 156 A HA 0.651 4.968 4.320 -0.005 0.000 0.316 156 A C -0.648 177.031 177.584 0.158 0.000 1.229 156 A CA -0.308 51.812 52.037 0.138 0.000 0.851 156 A CB 0.590 19.711 19.000 0.202 0.000 1.165 156 A HN 0.765 nan 8.150 nan 0.000 0.513 157 C N 3.121 122.436 119.300 0.025 0.000 2.345 157 C HA 0.665 5.122 4.460 -0.005 0.000 0.323 157 C C -0.020 174.972 174.990 0.004 0.000 1.276 157 C CA -0.450 58.539 59.018 -0.048 0.000 1.543 157 C CB -0.254 27.158 27.740 -0.546 0.000 2.211 157 C HN 0.718 nan 8.230 nan 0.000 0.493 158 I N 3.137 123.845 120.570 0.231 0.000 2.465 158 I HA 0.511 4.678 4.170 -0.005 0.000 0.291 158 I C -0.223 176.123 176.117 0.382 0.000 1.014 158 I CA -0.121 61.301 61.300 0.203 0.000 1.093 158 I CB 1.529 39.627 38.000 0.164 0.000 1.267 158 I HN 0.569 nan 8.210 nan 0.000 0.431 159 E N 4.501 124.863 120.200 0.269 0.000 2.293 159 E HA 0.592 4.938 4.350 -0.005 0.000 0.270 159 E C -1.869 174.906 176.600 0.292 0.000 0.879 159 E CA -0.359 56.279 56.400 0.396 0.000 0.756 159 E CB 2.560 32.504 29.700 0.407 0.000 1.208 159 E HN 0.530 nan 8.360 nan 0.000 0.428 160 S N 3.352 119.296 115.700 0.407 0.000 2.543 160 S HA 0.563 5.029 4.470 -0.005 0.000 0.271 160 S C -1.466 173.364 174.600 0.383 0.000 1.148 160 S CA -0.647 57.737 58.200 0.307 0.000 0.914 160 S CB 0.623 64.042 63.200 0.365 0.000 1.096 160 S HN 0.633 nan 8.310 nan 0.000 0.471 161 H N 2.015 121.137 119.070 0.085 0.000 3.017 161 H HA 0.615 5.168 4.556 -0.005 0.000 0.346 161 H C -1.895 173.385 175.328 -0.079 0.000 1.286 161 H CA -0.882 55.185 56.048 0.032 0.000 1.120 161 H CB 1.273 30.938 29.762 -0.162 0.000 1.860 161 H HN 0.480 nan 8.280 nan 0.000 0.542 162 Q N 1.698 121.538 119.800 0.065 0.000 2.309 162 Q HA 0.296 4.633 4.340 -0.005 0.000 0.254 162 Q C -1.676 174.541 176.000 0.361 0.000 0.938 162 Q CA -0.459 55.393 55.803 0.081 0.000 0.789 162 Q CB 2.013 30.935 28.738 0.305 0.000 1.313 162 Q HN 0.396 nan 8.270 nan 0.000 0.438 163 F N 1.762 121.737 119.950 0.042 0.000 2.402 163 F HA 0.415 4.939 4.527 -0.005 0.000 0.355 163 F C 0.635 176.229 175.800 -0.344 0.000 1.123 163 F CA -0.855 57.103 58.000 -0.070 0.000 1.021 163 F CB 1.408 40.461 39.000 0.088 0.000 1.160 163 F HN 0.326 nan 8.300 nan 0.000 0.451 164 Q N 4.937 124.422 119.800 -0.525 0.000 3.075 164 Q HA 0.183 4.520 4.340 -0.005 0.000 0.318 164 Q C -1.865 173.753 176.000 -0.636 0.000 0.907 164 Q CA -1.548 53.825 55.803 -0.716 0.000 0.882 164 Q CB 1.812 29.795 28.738 -1.258 0.000 1.386 164 Q HN 0.283 nan 8.270 nan 0.000 0.408 165 P HA -0.213 nan 4.420 nan 0.000 0.217 165 P C 0.733 177.701 177.300 -0.553 0.000 1.148 165 P CA 1.174 64.099 63.100 -0.291 0.000 0.828 165 P CB 0.384 32.022 31.700 -0.103 0.000 0.783 166 K N -0.485 119.630 120.400 -0.475 0.000 2.362 166 K HA -0.037 4.280 4.320 -0.005 0.000 0.200 166 K C 1.212 177.399 176.600 -0.688 0.000 1.046 166 K CA 0.888 56.856 56.287 -0.531 0.000 0.952 166 K CB -0.337 31.993 32.500 -0.283 0.000 0.753 166 K HN 0.286 nan 8.250 nan 0.000 0.466 167 N N -0.095 118.252 118.700 -0.588 0.000 2.234 167 N HA 0.103 4.840 4.740 -0.005 0.000 0.227 167 N C -1.027 174.356 175.510 -0.213 0.000 1.151 167 N CA -0.250 52.633 53.050 -0.279 0.000 0.865 167 N CB 0.365 38.855 38.487 0.004 0.000 1.066 167 N HN -0.031 nan 8.380 nan 0.000 0.515 168 F N 0.790 120.437 119.950 -0.506 0.000 3.027 168 F HA -0.239 4.285 4.527 -0.005 0.000 0.276 168 F C -0.317 174.845 175.800 -1.063 0.000 0.967 168 F CA 0.371 57.681 58.000 -1.149 0.000 0.929 168 F CB -1.809 36.518 39.000 -1.122 0.000 0.873 168 F HN 0.302 nan 8.300 nan 0.000 0.787 169 W N -0.751 120.287 121.300 -0.436 0.000 3.275 169 W HA 0.708 5.365 4.660 -0.005 0.000 0.306 169 W C -1.446 175.184 176.519 0.185 0.000 1.259 169 W CA -0.876 56.445 57.345 -0.039 0.000 1.194 169 W CB 1.267 30.788 29.460 0.101 0.000 1.375 169 W HN -0.097 nan 8.180 nan 0.000 0.564 170 N N 0.190 119.287 118.700 0.662 0.000 2.484 170 N HA 0.649 5.386 4.740 -0.005 0.000 0.269 170 N C -1.093 174.828 175.510 0.685 0.000 1.237 170 N CA -0.446 52.948 53.050 0.574 0.000 0.838 170 N CB 2.318 40.940 38.487 0.224 0.000 1.593 170 N HN 0.828 nan 8.380 nan 0.000 0.485 171 G N -0.135 109.104 108.800 0.731 0.000 2.704 171 G HA2 0.727 4.684 3.960 -0.005 0.000 0.293 171 G HA3 0.727 4.684 3.960 -0.005 0.000 0.293 171 G C -1.470 173.790 174.900 0.599 0.000 1.421 171 G CA -0.524 44.926 45.100 0.582 0.000 0.870 171 G HN 0.607 nan 8.290 nan 0.000 0.492 172 R N -0.302 120.484 120.500 0.476 0.000 2.594 172 R HA 0.447 4.784 4.340 -0.005 0.000 0.265 172 R C -2.086 174.470 176.300 0.426 0.000 1.070 172 R CA -0.914 55.466 56.100 0.466 0.000 0.909 172 R CB 1.924 32.480 30.300 0.427 0.000 1.243 172 R HN 0.637 nan 8.270 nan 0.000 0.455 173 W N 5.315 126.779 121.300 0.273 0.000 2.606 173 W HA 0.630 5.287 4.660 -0.005 0.000 0.332 173 W C -1.499 175.161 176.519 0.235 0.000 1.052 173 W CA -0.858 56.651 57.345 0.273 0.000 1.223 173 W CB 1.680 31.356 29.460 0.361 0.000 1.383 173 W HN 0.619 nan 8.180 nan 0.000 0.524 174 R N 3.587 123.887 120.500 -0.332 0.000 2.533 174 R HA 0.406 4.743 4.340 -0.005 0.000 0.288 174 R C -1.227 174.873 176.300 -0.333 0.000 1.039 174 R CA -0.525 55.483 56.100 -0.153 0.000 0.909 174 R CB 2.390 32.487 30.300 -0.339 0.000 1.195 174 R HN 0.371 nan 8.270 nan 0.000 0.438 175 S N 1.514 117.321 115.700 0.179 0.000 2.547 175 S HA 0.325 4.792 4.470 -0.005 0.000 0.281 175 S C -1.561 173.283 174.600 0.407 0.000 1.118 175 S CA -0.636 57.706 58.200 0.236 0.000 0.947 175 S CB 1.517 65.126 63.200 0.681 0.000 1.053 175 S HN 0.627 nan 8.310 nan 0.000 0.482 176 E N 3.600 123.895 120.200 0.158 0.000 2.241 176 E HA 0.432 4.779 4.350 -0.005 0.000 0.263 176 E C -1.961 174.580 176.600 -0.097 0.000 0.882 176 E CA -0.600 55.924 56.400 0.207 0.000 0.769 176 E CB 0.920 30.785 29.700 0.274 0.000 1.185 176 E HN 0.612 nan 8.360 nan 0.000 0.415 177 W N 3.944 125.198 121.300 -0.076 0.000 2.471 177 W HA 0.423 5.079 4.660 -0.005 0.000 0.318 177 W C -0.499 175.735 176.519 -0.475 0.000 1.034 177 W CA -0.729 56.405 57.345 -0.351 0.000 1.224 177 W CB 1.659 30.846 29.460 -0.455 0.000 1.335 177 W HN 0.305 nan 8.180 nan 0.000 0.452 178 K N 3.221 123.417 120.400 -0.340 0.000 2.263 178 K HA 0.448 4.765 4.320 -0.005 0.000 0.272 178 K C -1.207 175.156 176.600 -0.395 0.000 1.033 178 K CA -0.632 55.493 56.287 -0.269 0.000 0.884 178 K CB 0.872 33.278 32.500 -0.157 0.000 1.107 178 K HN 0.175 nan 8.250 nan 0.000 0.460 179 F N 1.973 121.882 119.950 -0.067 0.000 2.332 179 F HA 0.171 4.695 4.527 -0.005 0.000 0.368 179 F C 0.502 176.267 175.800 -0.059 0.000 1.110 179 F CA -0.948 56.949 58.000 -0.173 0.000 1.087 179 F CB 1.323 40.065 39.000 -0.429 0.000 1.235 179 F HN 0.332 nan 8.300 nan 0.000 0.470 180 T N 2.236 116.869 114.554 0.132 0.000 2.738 180 T HA 0.672 5.019 4.350 -0.005 0.000 0.298 180 T C -0.163 174.623 174.700 0.143 0.000 0.962 180 T CA -0.579 61.593 62.100 0.120 0.000 0.972 180 T CB 0.210 69.122 68.868 0.072 0.000 0.928 180 T HN 0.309 nan 8.240 nan 0.000 0.474 181 I N 4.327 125.004 120.570 0.178 0.000 2.371 181 I HA 0.364 4.531 4.170 -0.005 0.000 0.290 181 I C 0.613 176.825 176.117 0.157 0.000 1.028 181 I CA -0.339 61.078 61.300 0.195 0.000 1.345 181 I CB 1.134 39.315 38.000 0.302 0.000 1.407 181 I HN 0.867 nan 8.210 nan 0.000 0.501 182 T N 3.077 117.711 114.554 0.134 0.000 3.446 182 T HA 0.341 4.688 4.350 -0.005 0.000 0.289 182 T C -2.485 172.274 174.700 0.098 0.000 1.203 182 T CA -1.723 60.440 62.100 0.105 0.000 1.645 182 T CB 0.256 69.174 68.868 0.082 0.000 0.841 182 T HN 0.150 nan 8.240 nan 0.000 0.617 183 P HA 0.059 nan 4.420 nan 0.000 0.266 183 P C -1.081 176.260 177.300 0.069 0.000 1.180 183 P CA -0.746 62.411 63.100 0.095 0.000 0.765 183 P CB 0.458 32.225 31.700 0.111 0.000 0.806 184 P HA -0.052 nan 4.420 nan 0.000 0.215 184 P C 0.004 177.335 177.300 0.052 0.000 1.157 184 P CA 1.364 64.495 63.100 0.051 0.000 0.859 184 P CB 0.081 31.803 31.700 0.037 0.000 0.786 185 T N 0.892 115.477 114.554 0.052 0.000 2.837 185 T HA 0.596 4.943 4.350 -0.005 0.000 0.285 185 T C 0.044 174.790 174.700 0.076 0.000 0.984 185 T CA -0.366 61.770 62.100 0.059 0.000 1.049 185 T CB 1.584 70.482 68.868 0.050 0.000 0.947 185 T HN 0.149 nan 8.240 nan 0.000 0.472 186 A N 2.762 125.641 122.820 0.097 0.000 2.282 186 A HA 0.808 5.125 4.320 -0.005 0.000 0.324 186 A C -0.656 176.991 177.584 0.105 0.000 1.119 186 A CA -0.730 51.373 52.037 0.109 0.000 0.880 186 A CB 0.830 19.914 19.000 0.140 0.000 1.294 186 A HN 0.600 nan 8.150 nan 0.000 0.493 187 Q N -0.473 119.385 119.800 0.097 0.000 2.309 187 Q HA 0.611 4.948 4.340 -0.005 0.000 0.264 187 Q C -0.888 175.162 176.000 0.084 0.000 1.008 187 Q CA -0.377 55.474 55.803 0.081 0.000 0.853 187 Q CB 1.898 30.667 28.738 0.052 0.000 1.314 187 Q HN 0.447 nan 8.270 nan 0.000 0.448 188 V N 0.611 120.572 119.914 0.078 0.000 2.667 188 V HA 0.974 5.091 4.120 -0.005 0.000 0.308 188 V C -0.742 175.316 176.094 -0.060 0.000 1.048 188 V CA -0.926 61.394 62.300 0.034 0.000 0.928 188 V CB 1.788 33.717 31.823 0.176 0.000 1.004 188 V HN 0.789 nan 8.190 nan 0.000 0.444 189 A N 2.722 125.434 122.820 -0.180 0.000 2.429 189 A HA 0.972 5.289 4.320 -0.005 0.000 0.289 189 A C -0.534 176.818 177.584 -0.387 0.000 1.043 189 A CA 0.075 51.978 52.037 -0.223 0.000 0.722 189 A CB 1.609 20.517 19.000 -0.154 0.000 1.243 189 A HN 1.638 nan 8.150 nan 0.000 0.415 190 A N 0.728 123.226 122.820 -0.536 0.000 2.583 190 A HA 0.931 5.248 4.320 -0.005 0.000 0.289 190 A C -1.413 175.798 177.584 -0.621 0.000 1.151 190 A CA -0.332 51.213 52.037 -0.821 0.000 0.695 190 A CB 1.522 19.362 19.000 -1.934 0.000 1.290 190 A HN 2.221 nan 8.150 nan 0.000 0.419 191 V N 0.864 120.419 119.914 -0.598 0.000 2.697 191 V HA 0.591 4.708 4.120 -0.005 0.000 0.300 191 V C -2.058 173.776 176.094 -0.433 0.000 1.115 191 V CA -0.474 61.569 62.300 -0.429 0.000 0.912 191 V CB 1.312 32.944 31.823 -0.318 0.000 1.024 191 V HN 0.813 nan 8.190 nan 0.000 0.431 192 L N 6.838 127.772 121.223 -0.481 0.000 2.309 192 L HA 0.690 5.027 4.340 -0.005 0.000 0.282 192 L C 0.079 176.627 176.870 -0.537 0.000 1.036 192 L CA 0.047 54.547 54.840 -0.568 0.000 0.806 192 L CB 1.644 43.254 42.059 -0.748 0.000 1.220 192 L HN 0.586 nan 8.230 nan 0.000 0.429 193 K N 4.020 124.067 120.400 -0.588 0.000 2.464 193 K HA 0.761 5.078 4.320 -0.005 0.000 0.253 193 K C -1.411 174.990 176.600 -0.332 0.000 0.933 193 K CA -0.541 55.541 56.287 -0.341 0.000 0.801 193 K CB 2.701 35.029 32.500 -0.286 0.000 1.271 193 K HN 0.388 nan 8.250 nan 0.000 0.430 194 I N 1.815 122.355 120.570 -0.051 0.000 2.619 194 I HA 0.288 4.455 4.170 -0.005 0.000 0.292 194 I C -1.090 175.102 176.117 0.125 0.000 1.100 194 I CA -0.681 60.673 61.300 0.090 0.000 1.043 194 I CB 2.447 40.568 38.000 0.201 0.000 1.239 194 I HN 0.528 nan 8.210 nan 0.000 0.420 195 Q N 5.087 124.992 119.800 0.174 0.000 2.271 195 Q HA 0.684 5.021 4.340 -0.005 0.000 0.268 195 Q C -2.212 173.941 176.000 0.255 0.000 1.021 195 Q CA -0.522 55.388 55.803 0.179 0.000 0.802 195 Q CB 2.821 31.638 28.738 0.131 0.000 1.282 195 Q HN 0.516 nan 8.270 nan 0.000 0.431 196 V N 3.459 123.532 119.914 0.265 0.000 2.735 196 V HA 0.497 4.614 4.120 -0.005 0.000 0.310 196 V C -1.070 175.263 176.094 0.397 0.000 1.061 196 V CA -0.638 61.863 62.300 0.334 0.000 0.913 196 V CB 2.040 34.031 31.823 0.279 0.000 1.005 196 V HN 0.834 nan 8.190 nan 0.000 0.428 197 H N 3.550 122.829 119.070 0.350 0.000 2.782 197 H HA 0.492 5.045 4.556 -0.005 0.000 0.347 197 H C -2.213 173.433 175.328 0.530 0.000 1.038 197 H CA -0.527 55.745 56.048 0.374 0.000 1.255 197 H CB 1.858 31.803 29.762 0.306 0.000 1.623 197 H HN 0.703 nan 8.280 nan 0.000 0.525 198 Y N 6.317 126.748 120.300 0.218 0.000 2.341 198 Y HA 0.219 4.766 4.550 -0.005 0.000 0.338 198 Y C -1.319 174.592 175.900 0.019 0.000 0.965 198 Y CA -0.758 57.408 58.100 0.109 0.000 1.108 198 Y CB 0.720 39.235 38.460 0.091 0.000 1.180 198 Y HN 0.659 nan 8.280 nan 0.000 0.458 199 Y N 2.631 122.514 120.300 -0.694 0.000 2.712 199 Y HA 0.418 4.965 4.550 -0.005 0.000 0.250 199 Y C -0.557 175.061 175.900 -0.471 0.000 1.101 199 Y CA -0.942 56.883 58.100 -0.458 0.000 1.118 199 Y CB -0.156 38.062 38.460 -0.402 0.000 1.203 199 Y HN 0.548 nan 8.280 nan 0.000 0.587 200 E N 2.400 122.087 120.200 -0.855 0.000 2.105 200 E HA 0.123 4.469 4.350 -0.005 0.000 0.285 200 E C -0.364 176.029 176.600 -0.345 0.000 1.055 200 E CA -0.154 55.747 56.400 -0.832 0.000 0.843 200 E CB 0.185 29.471 29.700 -0.689 0.000 1.067 200 E HN 0.425 nan 8.360 nan 0.000 0.398 201 D N 3.015 123.235 120.400 -0.301 0.000 2.708 201 D HA -0.187 4.450 4.640 -0.005 0.000 0.236 201 D C -0.085 176.206 176.300 -0.017 0.000 1.146 201 D CA 1.475 55.402 54.000 -0.122 0.000 0.662 201 D CB -1.191 39.554 40.800 -0.093 0.000 1.059 201 D HN 0.731 nan 8.370 nan 0.000 0.428 202 G N -0.255 108.549 108.800 0.007 0.000 2.317 202 G HA2 0.390 4.347 3.960 -0.005 0.000 0.293 202 G HA3 0.390 4.347 3.960 -0.005 0.000 0.293 202 G C -1.743 173.239 174.900 0.138 0.000 1.287 202 G CA -0.461 44.690 45.100 0.085 0.000 0.850 202 G HN 0.184 nan 8.290 nan 0.000 0.515 203 N N -0.480 118.331 118.700 0.186 0.000 2.664 203 N HA 0.508 5.245 4.740 -0.005 0.000 0.268 203 N C -1.466 174.207 175.510 0.271 0.000 1.222 203 N CA -0.260 52.954 53.050 0.274 0.000 0.805 203 N CB 1.702 40.319 38.487 0.217 0.000 1.399 203 N HN 0.545 nan 8.380 nan 0.000 0.547 204 V N 3.106 123.231 119.914 0.353 0.000 2.495 204 V HA 0.592 4.709 4.120 -0.005 0.000 0.298 204 V C -0.362 175.942 176.094 0.349 0.000 1.031 204 V CA -0.528 61.945 62.300 0.289 0.000 0.871 204 V CB 1.824 33.799 31.823 0.252 0.000 0.988 204 V HN 0.550 nan 8.190 nan 0.000 0.432 205 Q N 2.905 122.845 119.800 0.234 0.000 2.315 205 Q HA 0.550 4.887 4.340 -0.005 0.000 0.273 205 Q C -1.673 174.416 176.000 0.148 0.000 1.053 205 Q CA -0.878 55.059 55.803 0.223 0.000 0.817 205 Q CB 3.183 32.020 28.738 0.165 0.000 1.326 205 Q HN 0.608 nan 8.270 nan 0.000 0.423 206 L N 2.607 123.928 121.223 0.163 0.000 2.272 206 L HA 0.555 4.891 4.340 -0.005 0.000 0.289 206 L C -1.520 175.421 176.870 0.119 0.000 1.032 206 L CA -0.370 54.544 54.840 0.123 0.000 0.810 206 L CB 1.480 43.638 42.059 0.166 0.000 1.205 206 L HN 0.421 nan 8.230 nan 0.000 0.422 207 V N 4.652 124.615 119.914 0.082 0.000 2.443 207 V HA 0.727 4.844 4.120 -0.005 0.000 0.293 207 V C -0.312 175.822 176.094 0.068 0.000 1.021 207 V CA -0.276 62.073 62.300 0.081 0.000 0.848 207 V CB 1.458 33.323 31.823 0.071 0.000 0.998 207 V HN 0.864 nan 8.190 nan 0.000 0.424 208 S N 3.634 119.387 115.700 0.089 0.000 2.556 208 S HA 0.885 5.352 4.470 -0.005 0.000 0.271 208 S C -1.446 173.232 174.600 0.130 0.000 1.135 208 S CA -0.512 57.738 58.200 0.083 0.000 0.858 208 S CB 1.671 64.946 63.200 0.124 0.000 1.114 208 S HN 1.254 nan 8.310 nan 0.000 0.468 209 H N 0.484 119.581 119.070 0.045 0.000 3.094 209 H HA 0.692 5.245 4.556 -0.005 0.000 0.346 209 H C -1.452 173.759 175.328 -0.195 0.000 1.238 209 H CA -0.800 55.174 56.048 -0.123 0.000 1.209 209 H CB 1.045 30.715 29.762 -0.152 0.000 1.911 209 H HN 0.597 nan 8.280 nan 0.000 0.540 210 K N 1.912 122.141 120.400 -0.286 0.000 2.443 210 K HA 0.334 4.651 4.320 -0.005 0.000 0.252 210 K C -1.581 174.888 176.600 -0.218 0.000 0.933 210 K CA -0.829 55.277 56.287 -0.302 0.000 0.792 210 K CB 1.436 33.594 32.500 -0.569 0.000 1.185 210 K HN 0.693 nan 8.250 nan 0.000 0.425 211 D N 4.997 125.333 120.400 -0.107 0.000 2.233 211 D HA 0.375 5.012 4.640 -0.005 0.000 0.240 211 D C -0.211 175.988 176.300 -0.169 0.000 1.074 211 D CA -0.166 53.744 54.000 -0.151 0.000 0.838 211 D CB 1.079 41.834 40.800 -0.076 0.000 1.124 211 D HN 0.485 nan 8.370 nan 0.000 0.475 212 I N -0.983 119.438 120.570 -0.249 0.000 2.647 212 I HA 0.516 4.683 4.170 -0.005 0.000 0.295 212 I C -0.782 175.228 176.117 -0.178 0.000 1.078 212 I CA -1.014 60.172 61.300 -0.189 0.000 1.048 212 I CB 2.431 40.320 38.000 -0.186 0.000 1.239 212 I HN 0.048 nan 8.210 nan 0.000 0.421 213 Q N 3.464 123.216 119.800 -0.079 0.000 2.292 213 Q HA 0.431 4.768 4.340 -0.005 0.000 0.270 213 Q C -2.041 173.970 176.000 0.018 0.000 1.024 213 Q CA -0.436 55.340 55.803 -0.045 0.000 0.768 213 Q CB 2.429 31.144 28.738 -0.039 0.000 1.250 213 Q HN 0.777 nan 8.270 nan 0.000 0.447 214 D N 1.082 121.516 120.400 0.056 0.000 2.547 214 D HA 0.434 5.071 4.640 -0.005 0.000 0.231 214 D C -1.446 174.910 176.300 0.094 0.000 1.099 214 D CA -0.320 53.738 54.000 0.096 0.000 0.901 214 D CB 2.227 43.126 40.800 0.164 0.000 1.478 214 D HN 0.469 nan 8.370 nan 0.000 0.471 215 S N 0.743 116.496 115.700 0.088 0.000 2.498 215 S HA 0.583 5.050 4.470 -0.005 0.000 0.324 215 S C -0.537 174.120 174.600 0.095 0.000 1.071 215 S CA -0.782 57.468 58.200 0.083 0.000 1.113 215 S CB 1.080 64.317 63.200 0.061 0.000 0.976 215 S HN 0.315 nan 8.310 nan 0.000 0.462 216 V N 4.487 124.471 119.914 0.117 0.000 2.581 216 V HA 0.484 4.600 4.120 -0.005 0.000 0.303 216 V C -0.392 175.762 176.094 0.101 0.000 1.041 216 V CA -0.940 61.436 62.300 0.127 0.000 0.907 216 V CB 1.870 33.816 31.823 0.206 0.000 0.994 216 V HN 1.010 nan 8.190 nan 0.000 0.442 217 Q N 4.828 124.664 119.800 0.060 0.000 2.293 217 Q HA 0.497 4.834 4.340 -0.005 0.000 0.263 217 Q C -0.956 175.037 176.000 -0.011 0.000 1.002 217 Q CA -0.494 55.324 55.803 0.025 0.000 0.910 217 Q CB 1.241 29.982 28.738 0.005 0.000 1.185 217 Q HN 0.495 nan 8.270 nan 0.000 0.401 218 V N 2.986 122.893 119.914 -0.011 0.000 2.364 218 V HA 0.161 4.278 4.120 -0.005 0.000 0.272 218 V C 0.363 176.405 176.094 -0.087 0.000 1.036 218 V CA -0.104 62.149 62.300 -0.079 0.000 0.880 218 V CB 0.815 32.629 31.823 -0.015 0.000 0.991 218 V HN 0.990 nan 8.190 nan 0.000 0.460 219 S N 3.756 119.354 115.700 -0.171 0.000 3.641 219 S HA 0.296 4.763 4.470 -0.005 0.000 0.180 219 S C 1.222 175.769 174.600 -0.088 0.000 0.854 219 S CA 0.802 58.936 58.200 -0.110 0.000 1.343 219 S CB 1.038 64.163 63.200 -0.124 0.000 0.685 219 S HN 0.700 nan 8.310 nan 0.000 0.724 220 S N 0.432 116.067 115.700 -0.109 0.000 2.393 220 S HA 0.160 4.627 4.470 -0.005 0.000 0.255 220 S C 0.973 175.518 174.600 -0.091 0.000 1.210 220 S CA 0.712 58.909 58.200 -0.004 0.000 1.013 220 S CB -0.353 62.841 63.200 -0.011 0.000 1.055 220 S HN 0.795 nan 8.310 nan 0.000 0.483 221 D N -0.249 120.233 120.400 0.137 0.000 2.414 221 D HA -0.011 4.625 4.640 -0.005 0.000 0.237 221 D C 1.908 178.172 176.300 -0.060 0.000 0.975 221 D CA 0.812 54.961 54.000 0.248 0.000 0.917 221 D CB -0.764 40.348 40.800 0.519 0.000 1.061 221 D HN 0.325 nan 8.370 nan 0.000 0.480 222 V N 0.797 120.689 119.914 -0.038 0.000 3.129 222 V HA -0.089 4.028 4.120 -0.005 0.000 0.259 222 V C 2.550 178.542 176.094 -0.170 0.000 1.116 222 V CA 1.037 63.286 62.300 -0.085 0.000 1.127 222 V CB -0.235 31.565 31.823 -0.039 0.000 0.742 222 V HN 0.171 nan 8.190 nan 0.000 0.474 223 Q N 0.329 120.008 119.800 -0.202 0.000 2.061 223 Q HA -0.127 4.210 4.340 -0.005 0.000 0.195 223 Q C 2.526 178.279 176.000 -0.410 0.000 0.967 223 Q CA 1.928 57.585 55.803 -0.243 0.000 0.829 223 Q CB -0.245 28.384 28.738 -0.182 0.000 0.900 223 Q HN 0.807 nan 8.270 nan 0.000 0.450 224 T N -1.029 113.168 114.554 -0.596 0.000 2.833 224 T HA -0.054 4.293 4.350 -0.005 0.000 0.269 224 T C 1.918 175.783 174.700 -1.391 0.000 1.054 224 T CA 1.002 62.501 62.100 -1.002 0.000 1.135 224 T CB -0.245 67.901 68.868 -1.203 0.000 0.869 224 T HN 0.239 nan 8.240 nan 0.000 0.466 225 A N 3.410 125.684 122.820 -0.909 0.000 1.858 225 A HA -0.126 4.190 4.320 -0.005 0.000 0.216 225 A C 2.318 179.633 177.584 -0.449 0.000 1.190 225 A CA 2.264 53.918 52.037 -0.638 0.000 0.617 225 A CB -0.754 18.059 19.000 -0.311 0.000 0.827 225 A HN 0.770 nan 8.150 nan 0.000 0.443 226 K N 0.372 120.570 120.400 -0.337 0.000 2.280 226 K HA -0.115 4.201 4.320 -0.005 0.000 0.202 226 K C 1.670 178.128 176.600 -0.235 0.000 1.047 226 K CA 1.778 57.932 56.287 -0.222 0.000 0.942 226 K CB -0.252 32.151 32.500 -0.161 0.000 0.739 226 K HN 0.632 nan 8.250 nan 0.000 0.457 227 E N 0.372 120.361 120.200 -0.352 0.000 2.107 227 E HA -0.113 4.234 4.350 -0.005 0.000 0.191 227 E C 1.497 178.019 176.600 -0.130 0.000 0.982 227 E CA 0.809 57.051 56.400 -0.263 0.000 0.809 227 E CB -0.142 29.348 29.700 -0.350 0.000 0.756 227 E HN 0.512 nan 8.360 nan 0.000 0.459 228 F N 0.190 119.909 119.950 -0.385 0.000 2.060 228 F HA -0.150 4.374 4.527 -0.005 0.000 0.295 228 F C 2.267 177.829 175.800 -0.396 0.000 1.120 228 F CA -0.099 57.601 58.000 -0.500 0.000 1.205 228 F CB -0.147 38.328 39.000 -0.875 0.000 0.986 228 F HN 0.050 nan 8.300 nan 0.000 0.470 229 I N 0.674 121.152 120.570 -0.152 0.000 2.479 229 I HA -0.301 3.866 4.170 -0.005 0.000 0.258 229 I C 2.222 178.136 176.117 -0.339 0.000 1.165 229 I CA 1.342 62.469 61.300 -0.288 0.000 1.422 229 I CB -0.731 37.164 38.000 -0.175 0.000 1.087 229 I HN 0.011 nan 8.210 nan 0.000 0.441 230 K N 0.783 121.061 120.400 -0.204 0.000 2.076 230 K HA 0.021 4.338 4.320 -0.005 0.000 0.204 230 K C 2.055 178.566 176.600 -0.149 0.000 1.051 230 K CA 1.236 57.434 56.287 -0.148 0.000 0.949 230 K CB -0.241 32.205 32.500 -0.090 0.000 0.726 230 K HN 0.279 nan 8.250 nan 0.000 0.443 231 I N 1.124 121.612 120.570 -0.137 0.000 2.127 231 I HA -0.326 3.841 4.170 -0.005 0.000 0.241 231 I C 2.376 178.343 176.117 -0.251 0.000 1.075 231 I CA 1.303 62.542 61.300 -0.101 0.000 1.334 231 I CB -0.380 37.606 38.000 -0.023 0.000 1.040 231 I HN 0.031 nan 8.210 nan 0.000 0.405 232 I N 0.575 120.772 120.570 -0.621 0.000 2.118 232 I HA -0.338 3.828 4.170 -0.005 0.000 0.241 232 I C 2.698 178.616 176.117 -0.332 0.000 1.070 232 I CA 1.767 62.554 61.300 -0.856 0.000 1.327 232 I CB -0.605 36.710 38.000 -1.141 0.000 1.034 232 I HN 0.321 nan 8.210 nan 0.000 0.405 233 E N 1.366 121.275 120.200 -0.484 0.000 2.070 233 E HA -0.272 4.075 4.350 -0.005 0.000 0.197 233 E C 1.948 178.548 176.600 0.000 0.000 1.004 233 E CA 1.784 58.059 56.400 -0.208 0.000 0.805 233 E CB -0.096 29.516 29.700 -0.147 0.000 0.744 233 E HN 0.530 nan 8.360 nan 0.000 0.451 234 N N -0.451 118.245 118.700 -0.006 0.000 2.188 234 N HA -0.129 4.608 4.740 -0.005 0.000 0.184 234 N C 1.827 177.419 175.510 0.135 0.000 1.018 234 N CA 0.748 53.833 53.050 0.059 0.000 0.858 234 N CB -0.067 38.448 38.487 0.047 0.000 0.989 234 N HN 0.159 nan 8.380 nan 0.000 0.426 235 A N 1.770 124.710 122.820 0.199 0.000 1.897 235 A HA -0.111 4.206 4.320 -0.005 0.000 0.215 235 A C 1.925 179.742 177.584 0.388 0.000 1.181 235 A CA 1.092 53.323 52.037 0.323 0.000 0.620 235 A CB -0.250 19.076 19.000 0.543 0.000 0.821 235 A HN 0.271 nan 8.150 nan 0.000 0.443 236 E N -0.036 120.428 120.200 0.440 0.000 2.152 236 E HA -0.120 4.227 4.350 -0.005 0.000 0.192 236 E C 1.403 178.218 176.600 0.359 0.000 0.983 236 E CA 0.773 57.503 56.400 0.550 0.000 0.818 236 E CB -0.204 29.880 29.700 0.640 0.000 0.758 236 E HN 0.498 nan 8.360 nan 0.000 0.467 237 N N 1.324 120.141 118.700 0.195 0.000 2.216 237 N HA -0.155 4.582 4.740 -0.005 0.000 0.183 237 N C 1.724 177.310 175.510 0.127 0.000 1.017 237 N CA 0.831 53.933 53.050 0.087 0.000 0.861 237 N CB -0.072 38.432 38.487 0.029 0.000 0.986 237 N HN 0.300 nan 8.380 nan 0.000 0.428 238 E N -0.360 119.944 120.200 0.173 0.000 2.106 238 E HA -0.204 4.143 4.350 -0.005 0.000 0.192 238 E C 1.785 178.518 176.600 0.223 0.000 0.984 238 E CA 0.691 57.191 56.400 0.167 0.000 0.806 238 E CB -0.102 29.698 29.700 0.167 0.000 0.750 238 E HN 0.331 nan 8.360 nan 0.000 0.458 239 Y N 1.567 121.965 120.300 0.164 0.000 2.133 239 Y HA -0.230 4.317 4.550 -0.005 0.000 0.287 239 Y C 2.335 178.345 175.900 0.183 0.000 1.134 239 Y CA 2.283 60.489 58.100 0.178 0.000 1.133 239 Y CB -0.718 37.892 38.460 0.251 0.000 0.987 239 Y HN 0.095 nan 8.280 nan 0.000 0.502 240 Q N -0.569 119.287 119.800 0.094 0.000 2.096 240 Q HA -0.181 4.156 4.340 -0.005 0.000 0.204 240 Q C 2.005 177.981 176.000 -0.040 0.000 0.982 240 Q CA 2.667 58.446 55.803 -0.041 0.000 0.850 240 Q CB -0.321 28.423 28.738 0.011 0.000 0.901 240 Q HN 0.482 nan 8.270 nan 0.000 0.422 241 T N 0.428 114.991 114.554 0.015 0.000 2.684 241 T HA -0.154 4.193 4.350 -0.005 0.000 0.267 241 T C 1.765 176.474 174.700 0.016 0.000 1.036 241 T CA 1.380 63.489 62.100 0.016 0.000 1.148 241 T CB -0.503 68.387 68.868 0.036 0.000 0.863 241 T HN 0.513 nan 8.240 nan 0.000 0.436 242 A N 1.118 123.954 122.820 0.026 0.000 2.019 242 A HA -0.025 4.292 4.320 -0.005 0.000 0.219 242 A C 2.160 179.744 177.584 -0.000 0.000 1.164 242 A CA 0.967 53.021 52.037 0.028 0.000 0.644 242 A CB -0.549 18.491 19.000 0.067 0.000 0.805 242 A HN 0.393 nan 8.150 nan 0.000 0.449 243 I N 0.674 121.213 120.570 -0.051 0.000 2.286 243 I HA -0.152 4.014 4.170 -0.005 0.000 0.245 243 I C 2.835 179.041 176.117 0.148 0.000 1.104 243 I CA 1.918 63.211 61.300 -0.011 0.000 1.397 243 I CB -1.429 36.501 38.000 -0.116 0.000 1.072 243 I HN 0.518 nan 8.210 nan 0.000 0.417 244 S N 0.393 116.139 115.700 0.077 0.000 2.402 244 S HA -0.148 4.319 4.470 -0.005 0.000 0.229 244 S C 1.731 176.389 174.600 0.097 0.000 1.021 244 S CA 0.906 59.150 58.200 0.073 0.000 0.974 244 S CB -0.478 62.712 63.200 -0.017 0.000 0.800 244 S HN 0.493 nan 8.310 nan 0.000 0.484 245 E N 1.584 121.820 120.200 0.061 0.000 2.047 245 E HA -0.092 4.255 4.350 -0.005 0.000 0.191 245 E C 1.937 178.568 176.600 0.051 0.000 0.987 245 E CA 1.054 57.482 56.400 0.046 0.000 0.799 245 E CB -0.262 29.456 29.700 0.030 0.000 0.752 245 E HN 0.467 nan 8.360 nan 0.000 0.449 246 N N 0.423 119.148 118.700 0.041 0.000 2.104 246 N HA -0.176 4.561 4.740 -0.005 0.000 0.190 246 N C 1.610 177.107 175.510 -0.023 0.000 1.024 246 N CA 1.111 54.155 53.050 -0.010 0.000 0.853 246 N CB -0.479 37.974 38.487 -0.057 0.000 1.008 246 N HN 0.243 nan 8.380 nan 0.000 0.424 247 Y N 1.041 121.318 120.300 -0.039 0.000 2.165 247 Y HA -0.224 4.323 4.550 -0.005 0.000 0.286 247 Y C 2.671 178.546 175.900 -0.042 0.000 1.155 247 Y CA 1.502 59.573 58.100 -0.048 0.000 1.164 247 Y CB -0.192 38.231 38.460 -0.060 0.000 0.978 247 Y HN 0.093 nan 8.280 nan 0.000 0.513 248 Q N -0.204 119.674 119.800 0.130 0.000 2.050 248 Q HA -0.148 4.189 4.340 -0.005 0.000 0.202 248 Q C 2.142 178.168 176.000 0.044 0.000 0.980 248 Q CA 2.551 58.395 55.803 0.068 0.000 0.840 248 Q CB -0.599 28.166 28.738 0.046 0.000 0.898 248 Q HN 0.342 nan 8.270 nan 0.000 0.424 249 T N 0.381 114.954 114.554 0.032 0.000 2.737 249 T HA -0.111 4.236 4.350 -0.005 0.000 0.265 249 T C 1.779 176.495 174.700 0.025 0.000 1.038 249 T CA 1.605 63.719 62.100 0.023 0.000 1.144 249 T CB -0.217 68.659 68.868 0.013 0.000 0.866 249 T HN 0.288 nan 8.240 nan 0.000 0.434 250 M N 1.622 121.223 119.600 0.003 0.000 2.106 250 M HA -0.140 4.337 4.480 -0.005 0.000 0.259 250 M C 2.682 179.013 176.300 0.052 0.000 1.068 250 M CA 1.897 57.198 55.300 0.002 0.000 1.100 250 M CB -0.572 31.978 32.600 -0.083 0.000 1.351 250 M HN 0.376 nan 8.290 nan 0.000 0.404 251 S N 0.074 115.793 115.700 0.032 0.000 2.436 251 S HA -0.117 4.350 4.470 -0.005 0.000 0.228 251 S C 1.274 175.938 174.600 0.106 0.000 1.014 251 S CA 1.297 59.523 58.200 0.043 0.000 0.950 251 S CB -0.365 62.836 63.200 0.002 0.000 0.784 251 S HN 0.600 nan 8.310 nan 0.000 0.504 252 D N -0.408 120.038 120.400 0.077 0.000 2.407 252 D HA 0.184 4.821 4.640 -0.005 0.000 0.208 252 D C 1.194 177.531 176.300 0.062 0.000 1.083 252 D CA 0.484 54.526 54.000 0.070 0.000 0.844 252 D CB 0.012 40.839 40.800 0.044 0.000 0.967 252 D HN 0.399 nan 8.370 nan 0.000 0.506 253 T N -1.267 113.326 114.554 0.066 0.000 3.388 253 T HA 0.045 4.392 4.350 -0.005 0.000 0.254 253 T C 1.675 176.406 174.700 0.052 0.000 1.002 253 T CA 0.981 63.108 62.100 0.046 0.000 1.164 253 T CB -0.133 68.752 68.868 0.030 0.000 1.184 253 T HN 0.036 nan 8.240 nan 0.000 0.399 254 T N 2.645 117.238 114.554 0.065 0.000 2.674 254 T HA -0.026 4.321 4.350 -0.005 0.000 0.265 254 T C 1.614 176.380 174.700 0.109 0.000 1.039 254 T CA 1.185 63.325 62.100 0.067 0.000 1.150 254 T CB -0.572 68.332 68.868 0.059 0.000 0.864 254 T HN 0.203 nan 8.240 nan 0.000 0.427 255 F N 3.266 123.207 119.950 -0.015 0.000 2.126 255 F HA -0.138 4.386 4.527 -0.004 0.000 0.299 255 F C 2.258 178.053 175.800 -0.008 0.000 1.096 255 F CA 1.412 59.406 58.000 -0.011 0.000 1.255 255 F CB -0.332 38.662 39.000 -0.010 0.000 0.997 255 F HN 0.165 nan 8.300 nan 0.000 0.479 256 K N -0.033 120.365 120.400 -0.003 0.000 2.288 256 K HA 0.065 4.382 4.320 -0.005 0.000 0.201 256 K C 1.875 178.406 176.600 -0.114 0.000 1.048 256 K CA 1.157 57.380 56.287 -0.106 0.000 0.956 256 K CB -0.611 31.885 32.500 -0.007 0.000 0.746 256 K HN 0.207 nan 8.250 nan 0.000 0.461 257 A N 1.279 124.058 122.820 -0.067 0.000 2.167 257 A HA 0.138 4.455 4.320 -0.005 0.000 0.214 257 A C 1.875 179.410 177.584 -0.081 0.000 1.151 257 A CA 0.329 52.331 52.037 -0.057 0.000 0.735 257 A CB -0.321 18.665 19.000 -0.023 0.000 0.802 257 A HN 0.244 nan 8.150 nan 0.000 0.467 258 L N -1.411 119.733 121.223 -0.131 0.000 2.046 258 L HA 0.159 4.496 4.340 -0.005 0.000 0.203 258 L C 1.477 178.252 176.870 -0.159 0.000 1.111 258 L CA 0.565 55.326 54.840 -0.133 0.000 0.769 258 L CB -0.139 41.835 42.059 -0.140 0.000 0.914 258 L HN 0.314 nan 8.230 nan 0.000 0.448 259 R N 0.089 120.435 120.500 -0.258 0.000 2.599 259 R HA 0.388 4.724 4.340 -0.005 0.000 0.295 259 R C -0.590 175.575 176.300 -0.224 0.000 0.963 259 R CA -0.645 55.332 56.100 -0.205 0.000 0.883 259 R CB 1.580 31.768 30.300 -0.186 0.000 1.171 259 R HN 0.111 nan 8.270 nan 0.000 0.450 260 R N 1.543 121.960 120.500 -0.139 0.000 2.726 260 R HA -0.016 4.321 4.340 -0.005 0.000 0.272 260 R C 0.955 177.195 176.300 -0.100 0.000 1.097 260 R CA 0.018 56.052 56.100 -0.110 0.000 1.198 260 R CB 0.556 30.812 30.300 -0.074 0.000 1.114 260 R HN 0.657 nan 8.270 nan 0.000 0.550 261 Q N 0.257 120.016 119.800 -0.068 0.000 2.204 261 Q HA 0.127 4.464 4.340 -0.005 0.000 0.198 261 Q C -0.157 175.828 176.000 -0.024 0.000 0.946 261 Q CA 0.853 56.634 55.803 -0.037 0.000 0.859 261 Q CB 0.480 29.210 28.738 -0.013 0.000 0.946 261 Q HN 0.408 nan 8.270 nan 0.000 0.474 262 L N 0.634 121.840 121.223 -0.030 0.000 2.371 262 L HA 0.518 4.855 4.340 -0.005 0.000 0.262 262 L C -2.355 174.491 176.870 -0.040 0.000 1.006 262 L CA -2.596 52.228 54.840 -0.027 0.000 0.818 262 L CB 2.080 44.127 42.059 -0.022 0.000 1.354 262 L HN -0.015 nan 8.230 nan 0.000 0.415 263 P HA -0.034 nan 4.420 nan 0.000 0.270 263 P C 0.890 178.155 177.300 -0.059 0.000 1.227 263 P CA -0.389 62.673 63.100 -0.064 0.000 0.788 263 P CB 0.512 32.160 31.700 -0.087 0.000 0.926 264 V N -0.758 119.118 119.914 -0.063 0.000 2.392 264 V HA -0.240 3.877 4.120 -0.005 0.000 0.249 264 V C 1.727 177.788 176.094 -0.054 0.000 1.059 264 V CA 2.500 64.767 62.300 -0.054 0.000 1.051 264 V CB -2.528 29.263 31.823 -0.053 0.000 0.658 264 V HN 0.671 nan 8.190 nan 0.000 0.455 265 T N -2.446 112.067 114.554 -0.068 0.000 3.025 265 T HA -0.080 4.266 4.350 -0.005 0.000 0.270 265 T C 1.301 175.968 174.700 -0.056 0.000 1.126 265 T CA 0.989 63.048 62.100 -0.068 0.000 1.105 265 T CB -0.606 68.206 68.868 -0.093 0.000 0.884 265 T HN 0.641 nan 8.240 nan 0.000 0.522 266 R N 0.737 121.207 120.500 -0.051 0.000 3.951 266 R HA -0.140 4.197 4.340 -0.005 0.000 0.352 266 R C -0.230 176.049 176.300 -0.036 0.000 1.178 266 R CA 1.070 57.147 56.100 -0.039 0.000 0.949 266 R CB -2.761 27.520 30.300 -0.032 0.000 1.452 266 R HN 0.810 nan 8.270 nan 0.000 0.540 267 T N -3.453 111.074 114.554 -0.045 0.000 2.853 267 T HA 0.462 4.809 4.350 -0.005 0.000 0.311 267 T C -0.287 174.385 174.700 -0.047 0.000 1.307 267 T CA -1.358 60.719 62.100 -0.039 0.000 1.019 267 T CB 2.205 71.047 68.868 -0.042 0.000 1.264 267 T HN 0.073 nan 8.240 nan 0.000 0.497 268 K N 1.042 121.426 120.400 -0.026 0.000 2.397 268 K HA 0.242 4.559 4.320 -0.005 0.000 0.265 268 K C 0.337 176.895 176.600 -0.071 0.000 0.982 268 K CA -0.270 56.007 56.287 -0.017 0.000 0.931 268 K CB 0.298 32.817 32.500 0.032 0.000 0.943 268 K HN 0.486 nan 8.250 nan 0.000 0.501 269 I N 1.660 122.157 120.570 -0.122 0.000 2.710 269 I HA -0.118 4.049 4.170 -0.005 0.000 0.286 269 I C 0.644 176.572 176.117 -0.316 0.000 1.181 269 I CA 0.249 61.341 61.300 -0.347 0.000 1.430 269 I CB 0.230 37.787 38.000 -0.738 0.000 1.367 269 I HN 0.538 nan 8.210 nan 0.000 0.577 270 D N 6.194 126.392 120.400 -0.338 0.000 2.479 270 D HA 0.078 4.715 4.640 -0.005 0.000 0.218 270 D C 0.529 176.681 176.300 -0.246 0.000 1.131 270 D CA -0.365 53.512 54.000 -0.205 0.000 0.916 270 D CB 0.327 40.998 40.800 -0.215 0.000 1.022 270 D HN 0.354 nan 8.370 nan 0.000 0.515 271 W N 2.416 123.682 121.300 -0.056 0.000 2.392 271 W HA -0.093 4.564 4.660 -0.006 0.000 0.279 271 W C 2.213 178.718 176.519 -0.024 0.000 1.225 271 W CA 0.166 57.490 57.345 -0.036 0.000 1.233 271 W CB -0.235 29.214 29.460 -0.018 0.000 1.122 271 W HN 0.401 nan 8.180 nan 0.000 0.561 272 N N 1.270 120.063 118.700 0.155 0.000 2.244 272 N HA -0.189 4.548 4.740 -0.005 0.000 0.183 272 N C 1.677 177.245 175.510 0.096 0.000 1.016 272 N CA 1.360 54.490 53.050 0.133 0.000 0.866 272 N CB -0.228 38.328 38.487 0.114 0.000 0.980 272 N HN 0.248 nan 8.380 nan 0.000 0.430 273 K N 0.479 120.773 120.400 -0.177 0.000 2.103 273 K HA 0.044 4.361 4.320 -0.005 0.000 0.204 273 K C 2.132 178.640 176.600 -0.153 0.000 1.052 273 K CA 0.555 56.468 56.287 -0.624 0.000 0.945 273 K CB 0.035 31.996 32.500 -0.898 0.000 0.722 273 K HN 0.137 nan 8.250 nan 0.000 0.443 274 I N 1.062 121.566 120.570 -0.109 0.000 2.439 274 I HA -0.217 3.950 4.170 -0.005 0.000 0.251 274 I C 1.675 177.844 176.117 0.088 0.000 1.139 274 I CA 0.886 62.158 61.300 -0.048 0.000 1.438 274 I CB 0.020 37.924 38.000 -0.160 0.000 1.085 274 I HN 0.177 nan 8.210 nan 0.000 0.427 275 L N 0.013 121.325 121.223 0.148 0.000 2.610 275 L HA -0.055 4.282 4.340 -0.005 0.000 0.232 275 L C 1.819 178.779 176.870 0.151 0.000 1.149 275 L CA 0.609 55.544 54.840 0.157 0.000 0.872 275 L CB -0.291 41.867 42.059 0.166 0.000 0.992 275 L HN 0.363 nan 8.230 nan 0.000 0.447 276 S N -3.652 112.179 115.700 0.219 0.000 3.770 276 S HA 0.043 4.510 4.470 -0.005 0.000 0.238 276 S C 0.254 174.927 174.600 0.121 0.000 1.143 276 S CA -0.460 57.830 58.200 0.150 0.000 0.869 276 S CB -0.178 63.079 63.200 0.096 0.000 1.057 276 S HN 0.019 nan 8.310 nan 0.000 0.507 277 Y N 6.275 126.575 120.300 -0.000 0.000 2.805 277 Y HA 0.188 4.738 4.550 -0.001 0.000 0.390 277 Y C 0.656 176.550 175.900 -0.010 0.000 1.359 277 Y CA 0.033 58.128 58.100 -0.008 0.000 1.748 277 Y CB -0.256 38.194 38.460 -0.017 0.000 1.211 277 Y HN 0.345 nan 8.280 nan 0.000 0.500 278 K N 3.900 124.317 120.400 0.028 0.000 2.375 278 K HA 0.400 4.717 4.320 -0.005 0.000 0.249 278 K C 0.611 177.214 176.600 0.005 0.000 0.942 278 K CA -0.785 55.513 56.287 0.019 0.000 0.806 278 K CB 1.103 33.602 32.500 -0.002 0.000 1.227 278 K HN 0.602 nan 8.250 nan 0.000 0.430 279 I N -1.175 119.401 120.570 0.011 0.000 2.194 279 I HA 0.005 4.172 4.170 -0.005 0.000 0.246 279 I C 0.669 176.782 176.117 -0.006 0.000 1.093 279 I CA 1.216 62.519 61.300 0.005 0.000 1.355 279 I CB -0.354 37.649 38.000 0.005 0.000 1.046 279 I HN 0.755 nan 8.210 nan 0.000 0.413 280 G N 1.364 110.159 108.800 -0.009 0.000 1.787 280 G HA2 0.253 4.210 3.960 -0.005 0.000 0.235 280 G HA3 0.253 4.210 3.960 -0.005 0.000 0.235 280 G C -0.725 174.169 174.900 -0.010 0.000 1.736 280 G CA -0.741 44.351 45.100 -0.014 0.000 0.927 280 G HN 0.219 nan 8.290 nan 0.000 0.646 281 K N 0.000 120.392 120.400 -0.013 0.000 2.780 281 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 281 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 281 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 281 K HN 0.000 nan 8.250 nan 0.000 0.543