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 1sdj_1_A DATA FIRST_RESID -10 DATA SEQUENCE SGRENLYFQG HXKPQVYHVD AFTSQPFRGN SAGVVFPADN LSEAQXQLIA DATA SEQUENCE RELGHSETAF LLHSDDSDVR IRYFTPTVEV PICGHATVAA HYVRAKVLGL DATA SEQUENCE GNCTIWQTSL AGKHRVTIEK HNDDYRISLE QGTPGFEPPL EGETRAAIIN DATA SEQUENCE ALHLTEDDIL PGLPIQVATT GHSKVXIPLK PEVDIDALSP DLNALTAISK DATA SEQUENCE KIGCNGFFPF QIRPGKNETD GRXFSPAIGI VEDPVTGNAN GPXGAWLVHH DATA SEQUENCE NVLPHDGNVL RVKGHQGRAL GRDGXIEVTV TIRDNQPEKV TISGTAVILF DATA SEQUENCE HAEWAIELGS 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 -10 S HA 0.000 nan 4.470 nan 0.000 0.327 -10 S C 0.000 174.660 174.600 0.099 0.000 1.055 -10 S CA 0.000 58.240 58.200 0.067 0.000 1.107 -10 S CB 0.000 63.227 63.200 0.045 0.000 0.593 -9 G N 0.716 109.574 108.800 0.098 0.000 2.838 -9 G HA2 0.159 4.120 3.960 0.001 0.000 0.210 -9 G HA3 0.159 4.120 3.960 0.001 0.000 0.210 -9 G C 1.196 176.177 174.900 0.134 0.000 1.153 -9 G CA 0.392 45.593 45.100 0.169 0.000 0.778 -9 G HN 0.471 nan 8.290 nan 0.000 0.539 -8 R N -0.127 120.401 120.500 0.046 0.000 2.156 -8 R HA 0.180 4.521 4.340 0.001 0.000 0.207 -8 R C 2.194 178.464 176.300 -0.051 0.000 1.040 -8 R CA 0.607 56.692 56.100 -0.024 0.000 1.013 -8 R CB -0.043 30.237 30.300 -0.034 0.000 0.931 -8 R HN 0.359 nan 8.270 nan 0.000 0.465 -7 E N 0.031 120.219 120.200 -0.020 0.000 2.106 -7 E HA -0.166 4.184 4.350 0.001 0.000 0.192 -7 E C 1.262 177.872 176.600 0.016 0.000 0.984 -7 E CA 1.074 57.429 56.400 -0.075 0.000 0.806 -7 E CB 0.121 29.847 29.700 0.042 0.000 0.750 -7 E HN 0.218 nan 8.360 nan 0.000 0.458 -6 N N 0.352 119.161 118.700 0.181 0.000 2.120 -6 N HA -0.167 4.574 4.740 0.001 0.000 0.188 -6 N C 1.663 177.263 175.510 0.150 0.000 1.024 -6 N CA 0.695 53.926 53.050 0.301 0.000 0.852 -6 N CB -0.158 38.520 38.487 0.317 0.000 1.003 -6 N HN 0.109 nan 8.380 nan 0.000 0.424 -5 L N -0.336 120.799 121.223 -0.146 0.000 2.141 -5 L HA -0.097 4.244 4.340 0.001 0.000 0.209 -5 L C 1.860 178.665 176.870 -0.108 0.000 1.094 -5 L CA 1.488 56.110 54.840 -0.364 0.000 0.763 -5 L CB -0.899 40.783 42.059 -0.629 0.000 0.908 -5 L HN 0.277 nan 8.230 nan 0.000 0.437 -4 Y N -0.888 119.278 120.300 -0.225 0.000 2.200 -4 Y HA -0.251 4.300 4.550 0.001 0.000 0.290 -4 Y C 2.009 177.806 175.900 -0.172 0.000 1.137 -4 Y CA 1.712 59.639 58.100 -0.287 0.000 1.163 -4 Y CB -0.414 37.723 38.460 -0.538 0.000 0.988 -4 Y HN 0.199 nan 8.280 nan 0.000 0.518 -3 F N 0.580 120.497 119.950 -0.055 0.000 2.113 -3 F HA -0.154 4.374 4.527 0.002 0.000 0.297 -3 F C 2.304 178.085 175.800 -0.031 0.000 1.103 -3 F CA 1.612 59.572 58.000 -0.066 0.000 1.248 -3 F CB -1.110 37.922 39.000 0.054 0.000 0.999 -3 F HN 0.041 nan 8.300 nan 0.000 0.475 -2 Q N -0.432 119.489 119.800 0.202 0.000 2.557 -2 Q HA 0.016 4.357 4.340 0.001 0.000 0.217 -2 Q C 1.738 177.783 176.000 0.075 0.000 0.978 -2 Q CA 0.700 56.593 55.803 0.150 0.000 0.950 -2 Q CB -0.388 28.448 28.738 0.162 0.000 0.991 -2 Q HN 0.496 nan 8.270 nan 0.000 0.533 -1 G N -1.520 107.300 108.800 0.034 0.000 3.146 -1 G HA2 0.076 4.037 3.960 0.001 0.000 0.238 -1 G HA3 0.076 4.037 3.960 0.001 0.000 0.238 -1 G C -0.151 174.635 174.900 -0.190 0.000 1.022 -1 G CA -0.218 44.861 45.100 -0.036 0.000 0.880 -1 G HN 0.207 nan 8.290 nan 0.000 0.533 3 P HA 0.076 nan 4.420 nan 0.000 0.269 3 P C -0.957 176.480 177.300 0.228 0.000 1.209 3 P CA -0.008 63.133 63.100 0.068 0.000 0.776 3 P CB 0.617 32.292 31.700 -0.042 0.000 0.876 4 Q N 0.023 119.843 119.800 0.034 0.000 2.528 4 Q HA 0.752 5.092 4.340 0.001 0.000 0.289 4 Q C -1.536 174.448 176.000 -0.027 0.000 1.091 4 Q CA -1.139 54.629 55.803 -0.058 0.000 0.797 4 Q CB 2.861 31.397 28.738 -0.337 0.000 1.466 4 Q HN 0.238 nan 8.270 nan 0.000 0.436 5 V N 0.985 120.817 119.914 -0.136 0.000 2.760 5 V HA 0.561 4.681 4.120 0.001 0.000 0.309 5 V C -2.106 174.002 176.094 0.023 0.000 1.077 5 V CA -0.330 61.940 62.300 -0.050 0.000 0.910 5 V CB 1.445 33.069 31.823 -0.332 0.000 1.008 5 V HN 0.675 nan 8.190 nan 0.000 0.424 6 Y N 4.303 124.548 120.300 -0.092 0.000 2.468 6 Y HA 0.598 5.149 4.550 0.001 0.000 0.342 6 Y C -0.101 175.691 175.900 -0.180 0.000 1.021 6 Y CA -0.564 57.498 58.100 -0.063 0.000 1.079 6 Y CB 1.921 40.385 38.460 0.007 0.000 1.226 6 Y HN 0.832 nan 8.280 nan 0.000 0.460 7 H N 2.213 121.078 119.070 -0.343 0.000 2.587 7 H HA 0.662 5.219 4.556 0.002 0.000 0.325 7 H C -1.520 173.618 175.328 -0.317 0.000 1.012 7 H CA -0.733 55.047 56.048 -0.446 0.000 1.213 7 H CB 1.110 30.233 29.762 -1.065 0.000 1.431 7 H HN 0.546 nan 8.280 nan 0.000 0.492 8 V N 3.921 123.799 119.914 -0.059 0.000 2.962 8 V HA 0.398 4.518 4.120 0.001 0.000 0.313 8 V C -1.233 174.846 176.094 -0.025 0.000 1.099 8 V CA -0.808 61.484 62.300 -0.014 0.000 0.971 8 V CB 2.385 34.196 31.823 -0.020 0.000 1.028 8 V HN 0.803 nan 8.190 nan 0.000 0.430 9 D N 4.442 124.812 120.400 -0.051 0.000 2.329 9 D HA 0.662 5.303 4.640 0.001 0.000 0.232 9 D C 0.152 176.378 176.300 -0.123 0.000 1.088 9 D CA 0.281 54.253 54.000 -0.047 0.000 0.835 9 D CB 1.781 42.554 40.800 -0.046 0.000 1.078 9 D HN 1.012 nan 8.370 nan 0.000 0.495 10 A N 1.861 124.615 122.820 -0.110 0.000 2.293 10 A HA 0.553 4.874 4.320 0.001 0.000 0.302 10 A C -0.131 177.379 177.584 -0.124 0.000 1.119 10 A CA -0.374 51.518 52.037 -0.242 0.000 0.823 10 A CB 0.208 19.026 19.000 -0.303 0.000 1.097 10 A HN 0.523 nan 8.150 nan 0.000 0.491 11 F N -0.790 119.115 119.950 -0.074 0.000 3.071 11 F HA -0.124 4.404 4.527 0.001 0.000 0.295 11 F C 0.571 176.332 175.800 -0.065 0.000 0.919 11 F CA 1.653 59.613 58.000 -0.065 0.000 1.050 11 F CB -1.821 37.147 39.000 -0.055 0.000 1.040 11 F HN 1.046 nan 8.300 nan 0.000 0.692 12 T N -1.778 112.797 114.554 0.035 0.000 2.770 12 T HA 0.553 4.904 4.350 0.001 0.000 0.323 12 T C 0.147 174.817 174.700 -0.050 0.000 1.683 12 T CA 0.073 62.182 62.100 0.014 0.000 1.024 12 T CB 1.055 69.937 68.868 0.024 0.000 1.557 12 T HN 0.480 nan 8.240 nan 0.000 0.494 13 S N 1.160 116.846 115.700 -0.023 0.000 2.819 13 S HA 0.323 4.794 4.470 0.001 0.000 0.249 13 S C 0.142 174.731 174.600 -0.017 0.000 1.030 13 S CA -0.357 57.822 58.200 -0.035 0.000 1.052 13 S CB 0.102 63.302 63.200 0.001 0.000 1.017 13 S HN 0.702 nan 8.310 nan 0.000 0.576 14 Q N 2.328 122.123 119.800 -0.008 0.000 2.372 14 Q HA 0.464 4.805 4.340 0.001 0.000 0.259 14 Q C -2.949 173.040 176.000 -0.017 0.000 0.993 14 Q CA -2.430 53.379 55.803 0.010 0.000 0.854 14 Q CB 1.157 29.921 28.738 0.043 0.000 1.231 14 Q HN 0.089 nan 8.270 nan 0.000 0.462 15 P HA -0.111 nan 4.420 nan 0.000 0.264 15 P C -0.792 176.422 177.300 -0.143 0.000 1.179 15 P CA 0.544 63.480 63.100 -0.274 0.000 0.763 15 P CB 0.164 31.658 31.700 -0.344 0.000 0.806 16 F N -1.447 118.528 119.950 0.042 0.000 2.794 16 F HA -0.280 4.247 4.527 0.001 0.000 0.335 16 F C 1.104 176.933 175.800 0.047 0.000 0.653 16 F CA 1.041 59.071 58.000 0.049 0.000 1.266 16 F CB -1.289 37.733 39.000 0.038 0.000 1.666 16 F HN 0.359 nan 8.300 nan 0.000 0.314 17 R N 0.230 120.806 120.500 0.128 0.000 3.024 17 R HA 0.825 5.166 4.340 0.001 0.000 0.224 17 R C 1.350 177.689 176.300 0.064 0.000 1.490 17 R CA -0.195 55.965 56.100 0.100 0.000 1.057 17 R CB -0.390 29.961 30.300 0.084 0.000 1.723 17 R HN 0.318 nan 8.270 nan 0.000 0.520 18 G N 0.796 109.631 108.800 0.059 0.000 2.578 18 G HA2 -0.348 3.613 3.960 0.001 0.000 0.275 18 G HA3 -0.348 3.613 3.960 0.001 0.000 0.275 18 G C -0.436 174.478 174.900 0.023 0.000 1.271 18 G CA 0.264 45.397 45.100 0.055 0.000 0.941 18 G HN 0.638 nan 8.290 nan 0.000 0.564 19 N N -0.181 118.514 118.700 -0.009 0.000 2.417 19 N HA 0.542 5.283 4.740 0.001 0.000 0.274 19 N C 0.209 175.673 175.510 -0.076 0.000 0.987 19 N CA 0.151 53.113 53.050 -0.148 0.000 0.912 19 N CB 1.044 39.271 38.487 -0.434 0.000 1.177 19 N HN 0.934 nan 8.380 nan 0.000 0.490 20 S N 2.487 118.196 115.700 0.014 0.000 2.584 20 S HA 0.775 5.246 4.470 0.001 0.000 0.273 20 S C -0.289 174.419 174.600 0.179 0.000 1.311 20 S CA -0.596 57.671 58.200 0.111 0.000 1.034 20 S CB 1.652 64.975 63.200 0.206 0.000 0.939 20 S HN 0.611 nan 8.310 nan 0.000 0.513 21 A N 1.776 124.578 122.820 -0.031 0.000 2.574 21 A HA 0.817 5.137 4.320 0.001 0.000 0.297 21 A C -0.020 177.091 177.584 -0.788 0.000 1.062 21 A CA -0.509 51.392 52.037 -0.226 0.000 0.686 21 A CB 1.134 20.113 19.000 -0.035 0.000 1.285 21 A HN 1.376 nan 8.150 nan 0.000 0.403 22 G N -0.512 107.709 108.800 -0.965 0.000 2.437 22 G HA2 0.595 4.556 3.960 0.001 0.000 0.319 22 G HA3 0.595 4.556 3.960 0.001 0.000 0.319 22 G C -1.084 173.581 174.900 -0.391 0.000 1.158 22 G CA -0.517 44.105 45.100 -0.797 0.000 0.899 22 G HN 1.205 nan 8.290 nan 0.000 0.502 23 V N 0.869 120.629 119.914 -0.256 0.000 2.569 23 V HA 0.455 4.576 4.120 0.001 0.000 0.301 23 V C -0.554 175.479 176.094 -0.103 0.000 1.044 23 V CA -0.624 61.563 62.300 -0.188 0.000 0.874 23 V CB 1.672 33.437 31.823 -0.097 0.000 1.002 23 V HN 0.578 nan 8.190 nan 0.000 0.424 24 V N 6.072 125.856 119.914 -0.218 0.000 2.604 24 V HA 0.786 4.907 4.120 0.001 0.000 0.305 24 V C -0.762 175.370 176.094 0.063 0.000 1.043 24 V CA -0.584 61.660 62.300 -0.094 0.000 0.888 24 V CB 1.676 33.374 31.823 -0.207 0.000 0.995 24 V HN 0.867 nan 8.190 nan 0.000 0.429 25 F N 3.684 123.673 119.950 0.065 0.000 2.665 25 F HA 0.863 5.391 4.527 0.001 0.000 0.308 25 F C -3.426 172.425 175.800 0.086 0.000 1.112 25 F CA -2.661 55.365 58.000 0.044 0.000 0.972 25 F CB 1.371 40.351 39.000 -0.034 0.000 1.295 25 F HN 0.259 nan 8.300 nan 0.000 0.440 26 P HA 0.511 nan 4.420 nan 0.000 0.281 26 P C -0.383 177.010 177.300 0.155 0.000 1.249 26 P CA -0.202 63.051 63.100 0.254 0.000 0.810 26 P CB 1.761 33.580 31.700 0.199 0.000 1.008 27 A N 1.174 124.091 122.820 0.161 0.000 2.431 27 A HA 0.098 4.419 4.320 0.001 0.000 0.239 27 A C 1.165 178.786 177.584 0.062 0.000 1.230 27 A CA 0.282 52.399 52.037 0.134 0.000 0.928 27 A CB -0.739 18.413 19.000 0.254 0.000 1.006 27 A HN 0.435 nan 8.150 nan 0.000 0.520 28 D N 0.359 120.801 120.400 0.070 0.000 2.158 28 D HA -0.191 4.449 4.640 0.001 0.000 0.197 28 D C 1.312 177.612 176.300 -0.000 0.000 0.995 28 D CA 1.412 55.440 54.000 0.046 0.000 0.846 28 D CB -0.235 40.602 40.800 0.062 0.000 0.941 28 D HN 0.606 nan 8.370 nan 0.000 0.456 29 N N -0.154 118.533 118.700 -0.023 0.000 2.378 29 N HA 0.142 4.883 4.740 0.001 0.000 0.243 29 N C -0.988 174.473 175.510 -0.081 0.000 1.137 29 N CA -0.180 52.833 53.050 -0.062 0.000 0.862 29 N CB 0.107 38.539 38.487 -0.092 0.000 1.116 29 N HN 0.062 nan 8.380 nan 0.000 0.499 30 L N 0.440 121.615 121.223 -0.080 0.000 2.370 30 L HA 0.427 4.768 4.340 0.001 0.000 0.266 30 L C -0.010 176.781 176.870 -0.131 0.000 1.002 30 L CA -0.968 53.797 54.840 -0.126 0.000 0.818 30 L CB 2.005 43.972 42.059 -0.153 0.000 1.325 30 L HN 0.058 nan 8.230 nan 0.000 0.418 31 S N -0.673 114.936 115.700 -0.151 0.000 2.617 31 S HA 0.191 4.662 4.470 0.001 0.000 0.283 31 S C 0.736 175.228 174.600 -0.180 0.000 1.189 31 S CA -0.620 57.503 58.200 -0.128 0.000 1.036 31 S CB 2.023 65.163 63.200 -0.100 0.000 1.014 31 S HN 0.725 nan 8.310 nan 0.000 0.522 32 E N 1.591 121.727 120.200 -0.107 0.000 2.147 32 E HA -0.245 4.105 4.350 0.001 0.000 0.199 32 E C 1.934 178.443 176.600 -0.151 0.000 1.005 32 E CA 1.870 58.229 56.400 -0.068 0.000 0.810 32 E CB -0.716 29.014 29.700 0.050 0.000 0.736 32 E HN 0.816 nan 8.360 nan 0.000 0.460 33 A N 1.118 123.867 122.820 -0.119 0.000 1.873 33 A HA -0.147 4.174 4.320 0.001 0.000 0.215 33 A C 1.650 179.122 177.584 -0.188 0.000 1.186 33 A CA 0.899 52.867 52.037 -0.114 0.000 0.616 33 A CB -0.423 18.532 19.000 -0.074 0.000 0.823 33 A HN 0.349 nan 8.150 nan 0.000 0.442 37 L N 0.766 121.908 121.223 -0.135 0.000 2.141 37 L HA 0.021 4.362 4.340 0.001 0.000 0.209 37 L C 1.893 178.767 176.870 0.007 0.000 1.094 37 L CA 1.355 56.166 54.840 -0.048 0.000 0.763 37 L CB -0.178 41.840 42.059 -0.068 0.000 0.908 37 L HN 0.322 nan 8.230 nan 0.000 0.437 38 I N -0.642 119.923 120.570 -0.008 0.000 2.286 38 I HA -0.228 3.943 4.170 0.001 0.000 0.245 38 I C 2.705 178.972 176.117 0.250 0.000 1.104 38 I CA 1.031 62.412 61.300 0.134 0.000 1.397 38 I CB -0.348 37.744 38.000 0.155 0.000 1.072 38 I HN 0.165 nan 8.210 nan 0.000 0.417 39 A N 0.614 123.587 122.820 0.255 0.000 1.933 39 A HA -0.232 4.089 4.320 0.001 0.000 0.218 39 A C 2.439 180.154 177.584 0.219 0.000 1.175 39 A CA 1.544 53.759 52.037 0.296 0.000 0.628 39 A CB -0.606 18.605 19.000 0.353 0.000 0.814 39 A HN 0.343 nan 8.150 nan 0.000 0.444 40 R N -0.595 119.999 120.500 0.157 0.000 2.092 40 R HA -0.153 4.188 4.340 0.001 0.000 0.231 40 R C 2.063 178.438 176.300 0.126 0.000 1.119 40 R CA 1.675 57.851 56.100 0.126 0.000 0.970 40 R CB -0.148 30.206 30.300 0.090 0.000 0.864 40 R HN 0.506 nan 8.270 nan 0.000 0.440 41 E N 0.754 121.043 120.200 0.148 0.000 2.047 41 E HA -0.124 4.227 4.350 0.001 0.000 0.191 41 E C 1.983 178.682 176.600 0.164 0.000 0.987 41 E CA 1.316 57.812 56.400 0.159 0.000 0.799 41 E CB -0.235 29.592 29.700 0.211 0.000 0.752 41 E HN 0.342 nan 8.360 nan 0.000 0.449 42 L N -1.068 120.283 121.223 0.215 0.000 2.083 42 L HA -0.015 4.326 4.340 0.001 0.000 0.209 42 L C 1.916 178.803 176.870 0.029 0.000 1.083 42 L CA 1.022 55.977 54.840 0.191 0.000 0.752 42 L CB -0.608 41.676 42.059 0.375 0.000 0.899 42 L HN 0.529 nan 8.230 nan 0.000 0.433 43 G N -1.207 107.645 108.800 0.087 0.000 2.184 43 G HA2 -0.285 3.676 3.960 0.001 0.000 0.264 43 G HA3 -0.285 3.676 3.960 0.001 0.000 0.264 43 G C 0.087 174.988 174.900 0.002 0.000 0.975 43 G CA 0.340 45.459 45.100 0.032 0.000 0.642 43 G HN 0.477 nan 8.290 nan 0.000 0.536 44 H N 0.701 119.814 119.070 0.072 0.000 2.745 44 H HA 0.412 4.969 4.556 0.001 0.000 0.373 44 H C 2.128 177.520 175.328 0.108 0.000 1.226 44 H CA 0.731 56.815 56.048 0.059 0.000 1.435 44 H CB 0.755 30.523 29.762 0.010 0.000 1.461 44 H HN 0.263 nan 8.280 nan 0.000 0.616 45 S N 0.467 116.325 115.700 0.265 0.000 2.419 45 S HA -0.143 4.328 4.470 0.001 0.000 0.235 45 S C 0.165 174.904 174.600 0.231 0.000 1.019 45 S CA 1.357 59.692 58.200 0.225 0.000 0.982 45 S CB -0.305 63.044 63.200 0.250 0.000 0.789 45 S HN 0.769 nan 8.310 nan 0.000 0.490 46 E N -0.852 119.500 120.200 0.253 0.000 2.388 46 E HA 0.358 4.709 4.350 0.001 0.000 0.282 46 E C -1.798 174.880 176.600 0.131 0.000 1.026 46 E CA -0.762 55.758 56.400 0.200 0.000 0.820 46 E CB 0.988 30.768 29.700 0.134 0.000 1.226 46 E HN -0.026 nan 8.360 nan 0.000 0.432 47 T N 0.832 115.490 114.554 0.174 0.000 2.807 47 T HA 0.650 5.001 4.350 0.001 0.000 0.279 47 T C -0.540 174.158 174.700 -0.004 0.000 0.993 47 T CA -0.492 61.593 62.100 -0.025 0.000 0.970 47 T CB 1.472 70.312 68.868 -0.047 0.000 0.950 47 T HN 0.601 nan 8.240 nan 0.000 0.441 48 A N 2.923 125.616 122.820 -0.211 0.000 2.301 48 A HA 0.795 5.116 4.320 0.001 0.000 0.312 48 A C -0.988 176.364 177.584 -0.387 0.000 1.182 48 A CA -0.507 51.390 52.037 -0.233 0.000 0.826 48 A CB 0.113 18.957 19.000 -0.260 0.000 1.134 48 A HN 0.716 nan 8.150 nan 0.000 0.501 49 F N 2.013 121.895 119.950 -0.112 0.000 2.449 49 F HA 0.464 4.992 4.527 0.002 0.000 0.342 49 F C -0.368 175.390 175.800 -0.069 0.000 1.127 49 F CA -0.719 57.261 58.000 -0.034 0.000 0.975 49 F CB 1.727 40.734 39.000 0.012 0.000 1.146 49 F HN 0.240 nan 8.300 nan 0.000 0.444 50 L N 5.136 126.415 121.223 0.095 0.000 2.281 50 L HA 0.388 4.729 4.340 0.001 0.000 0.285 50 L C -0.336 176.589 176.870 0.092 0.000 1.074 50 L CA -0.105 54.753 54.840 0.030 0.000 0.817 50 L CB 0.257 42.296 42.059 -0.033 0.000 1.168 50 L HN 0.373 nan 8.230 nan 0.000 0.434 51 L N 2.110 123.371 121.223 0.063 0.000 2.286 51 L HA 0.458 4.799 4.340 0.001 0.000 0.265 51 L C 0.246 177.171 176.870 0.093 0.000 1.012 51 L CA -0.647 54.250 54.840 0.096 0.000 0.818 51 L CB 1.267 43.381 42.059 0.092 0.000 1.337 51 L HN 0.587 nan 8.230 nan 0.000 0.438 52 H N 0.473 119.568 119.070 0.042 0.000 2.629 52 H HA 0.239 4.796 4.556 0.001 0.000 0.357 52 H C -0.916 174.434 175.328 0.037 0.000 1.121 52 H CA 0.281 56.353 56.048 0.040 0.000 1.406 52 H CB 1.503 31.294 29.762 0.048 0.000 1.456 52 H HN 0.514 nan 8.280 nan 0.000 0.579 53 S N 2.771 118.146 115.700 -0.541 0.000 2.538 53 S HA 0.182 4.653 4.470 0.001 0.000 0.288 53 S C 0.152 174.515 174.600 -0.395 0.000 1.108 53 S CA -0.829 57.199 58.200 -0.286 0.000 0.971 53 S CB 1.313 64.432 63.200 -0.135 0.000 1.041 53 S HN 0.745 nan 8.310 nan 0.000 0.483 54 D N 2.350 122.678 120.400 -0.120 0.000 2.162 54 D HA -0.002 4.638 4.640 0.001 0.000 0.205 54 D C 0.598 176.871 176.300 -0.044 0.000 0.964 54 D CA 0.952 54.935 54.000 -0.029 0.000 0.847 54 D CB 0.147 40.978 40.800 0.051 0.000 0.988 54 D HN 0.619 nan 8.370 nan 0.000 0.480 55 D N 0.319 120.689 120.400 -0.050 0.000 2.262 55 D HA 0.063 4.704 4.640 0.001 0.000 0.212 55 D C 0.809 177.071 176.300 -0.063 0.000 0.964 55 D CA 0.457 54.421 54.000 -0.060 0.000 0.875 55 D CB 0.412 41.168 40.800 -0.073 0.000 0.996 55 D HN -0.048 nan 8.370 nan 0.000 0.497 56 S N 0.318 115.994 115.700 -0.040 0.000 2.745 56 S HA 0.139 4.610 4.470 0.001 0.000 0.292 56 S C 0.788 175.397 174.600 0.014 0.000 1.133 56 S CA -0.711 57.505 58.200 0.026 0.000 0.998 56 S CB 1.823 65.075 63.200 0.087 0.000 1.087 56 S HN 0.011 nan 8.310 nan 0.000 0.551 57 D N 0.026 120.476 120.400 0.082 0.000 2.224 57 D HA 0.070 4.710 4.640 0.001 0.000 0.205 57 D C 0.205 176.496 176.300 -0.016 0.000 0.965 57 D CA 1.014 55.035 54.000 0.035 0.000 0.852 57 D CB 0.378 41.223 40.800 0.075 0.000 0.947 57 D HN 0.126 nan 8.370 nan 0.000 0.494 58 V N -0.237 119.683 119.914 0.011 0.000 3.108 58 V HA 0.253 4.374 4.120 0.001 0.000 0.287 58 V C -1.761 174.341 176.094 0.013 0.000 1.436 58 V CA -0.966 61.319 62.300 -0.025 0.000 1.001 58 V CB 2.917 34.704 31.823 -0.060 0.000 1.141 58 V HN -0.084 nan 8.190 nan 0.000 0.443 59 R N 5.381 125.878 120.500 -0.005 0.000 2.445 59 R HA 0.782 5.122 4.340 0.001 0.000 0.308 59 R C -1.565 174.735 176.300 0.000 0.000 0.961 59 R CA -0.607 55.509 56.100 0.026 0.000 0.862 59 R CB 1.529 31.849 30.300 0.032 0.000 1.144 59 R HN 0.751 nan 8.270 nan 0.000 0.447 60 I N 4.004 124.568 120.570 -0.011 0.000 2.545 60 I HA 0.463 4.633 4.170 0.001 0.000 0.292 60 I C -0.252 175.740 176.117 -0.208 0.000 1.040 60 I CA -1.034 60.163 61.300 -0.171 0.000 1.068 60 I CB 2.307 40.098 38.000 -0.349 0.000 1.251 60 I HN 0.534 nan 8.210 nan 0.000 0.424 61 R N 4.624 125.024 120.500 -0.167 0.000 2.637 61 R HA 0.594 4.935 4.340 0.001 0.000 0.291 61 R C -1.772 174.513 176.300 -0.026 0.000 0.963 61 R CA -0.826 55.272 56.100 -0.004 0.000 0.901 61 R CB 2.216 32.639 30.300 0.205 0.000 1.160 61 R HN 0.394 nan 8.270 nan 0.000 0.457 62 Y N 2.062 122.420 120.300 0.095 0.000 2.341 62 Y HA 0.457 5.008 4.550 0.001 0.000 0.338 62 Y C -0.533 175.368 175.900 0.001 0.000 0.965 62 Y CA -0.790 57.397 58.100 0.146 0.000 1.108 62 Y CB 1.141 39.611 38.460 0.016 0.000 1.180 62 Y HN 0.366 nan 8.280 nan 0.000 0.458 63 F N 0.647 120.795 119.950 0.331 0.000 2.540 63 F HA 0.542 5.069 4.527 0.001 0.000 0.317 63 F C 0.472 176.395 175.800 0.205 0.000 1.104 63 F CA -0.876 57.265 58.000 0.234 0.000 0.913 63 F CB 2.156 41.289 39.000 0.221 0.000 1.170 63 F HN 0.345 nan 8.300 nan 0.000 0.450 64 T N 3.072 117.809 114.554 0.306 0.000 2.824 64 T HA 0.216 4.567 4.350 0.001 0.000 0.277 64 T C -1.858 172.987 174.700 0.242 0.000 0.975 64 T CA -1.265 60.966 62.100 0.218 0.000 0.966 64 T CB 1.290 70.236 68.868 0.130 0.000 1.054 64 T HN 0.289 nan 8.240 nan 0.000 0.533 65 P HA 0.038 nan 4.420 nan 0.000 0.234 65 P C 1.022 178.409 177.300 0.143 0.000 1.167 65 P CA 0.804 64.004 63.100 0.166 0.000 0.763 65 P CB 0.122 31.900 31.700 0.131 0.000 0.835 66 T N -6.727 107.910 114.554 0.140 0.000 2.992 66 T HA 0.287 4.638 4.350 0.001 0.000 0.255 66 T C 0.232 175.005 174.700 0.121 0.000 0.938 66 T CA -0.150 62.019 62.100 0.114 0.000 0.895 66 T CB 0.025 68.943 68.868 0.083 0.000 1.221 66 T HN -0.093 nan 8.240 nan 0.000 0.512 67 V N 0.553 120.547 119.914 0.134 0.000 3.178 67 V HA 0.537 4.658 4.120 0.001 0.000 0.302 67 V C -1.691 174.437 176.094 0.055 0.000 1.262 67 V CA -1.074 61.286 62.300 0.101 0.000 1.030 67 V CB 2.358 34.208 31.823 0.044 0.000 1.074 67 V HN 0.475 nan 8.190 nan 0.000 0.438 68 E N 1.934 122.074 120.200 -0.100 0.000 2.373 68 E HA 0.597 4.948 4.350 0.001 0.000 0.263 68 E C -1.506 174.950 176.600 -0.241 0.000 1.073 68 E CA -0.252 55.861 56.400 -0.477 0.000 0.894 68 E CB 1.741 30.985 29.700 -0.759 0.000 1.008 68 E HN 0.517 nan 8.360 nan 0.000 0.420 69 V N 5.112 124.894 119.914 -0.221 0.000 2.823 69 V HA 0.202 4.323 4.120 0.001 0.000 0.312 69 V C -1.891 174.167 176.094 -0.058 0.000 1.072 69 V CA -1.556 60.682 62.300 -0.104 0.000 0.937 69 V CB 1.811 33.579 31.823 -0.092 0.000 1.013 69 V HN 0.756 nan 8.190 nan 0.000 0.430 70 P HA 0.028 nan 4.420 nan 0.000 0.214 70 P C 0.007 177.298 177.300 -0.015 0.000 1.163 70 P CA 1.334 64.448 63.100 0.025 0.000 0.883 70 P CB 0.488 32.219 31.700 0.053 0.000 0.788 71 I N -3.684 116.765 120.570 -0.202 0.000 2.984 71 I HA 0.433 4.603 4.170 0.001 0.000 0.303 71 I C -1.981 173.721 176.117 -0.691 0.000 1.381 71 I CA -1.156 59.724 61.300 -0.701 0.000 0.988 71 I CB 2.149 39.947 38.000 -0.337 0.000 1.307 71 I HN -0.170 nan 8.210 nan 0.000 0.460 72 C N 4.396 123.096 119.300 -1.001 0.000 2.642 72 C HA 0.675 5.135 4.460 0.001 0.000 0.344 72 C C 1.230 176.013 174.990 -0.344 0.000 1.110 72 C CA 0.331 59.038 59.018 -0.518 0.000 1.298 72 C CB 0.643 28.115 27.740 -0.447 0.000 1.827 72 C HN 1.066 nan 8.230 nan 0.000 0.467 73 G N 3.065 111.775 108.800 -0.149 0.000 2.552 73 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 73 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 73 G C 1.222 176.165 174.900 0.071 0.000 1.240 73 G CA 1.796 46.898 45.100 0.004 0.000 0.796 73 G HN 1.119 nan 8.290 nan 0.000 0.568 74 H N 0.085 119.243 119.070 0.146 0.000 2.422 74 H HA 0.291 4.848 4.556 0.001 0.000 0.298 74 H C 2.429 177.707 175.328 -0.083 0.000 1.098 74 H CA 1.623 57.674 56.048 0.004 0.000 1.315 74 H CB -0.453 29.397 29.762 0.147 0.000 1.382 74 H HN 0.343 nan 8.280 nan 0.000 0.523 75 A N 0.379 122.900 122.820 -0.500 0.000 2.015 75 A HA -0.111 4.209 4.320 0.001 0.000 0.219 75 A C 2.366 179.954 177.584 0.007 0.000 1.163 75 A CA 1.606 53.504 52.037 -0.232 0.000 0.646 75 A CB -0.922 17.996 19.000 -0.137 0.000 0.806 75 A HN 0.562 nan 8.150 nan 0.000 0.448 76 T N -0.167 114.429 114.554 0.070 0.000 2.812 76 T HA -0.099 4.251 4.350 0.001 0.000 0.264 76 T C 2.063 176.830 174.700 0.111 0.000 1.042 76 T CA 1.816 64.026 62.100 0.183 0.000 1.140 76 T CB -0.595 68.356 68.868 0.140 0.000 0.870 76 T HN 0.590 nan 8.240 nan 0.000 0.445 77 V N 1.106 120.992 119.914 -0.047 0.000 2.358 77 V HA -0.003 4.117 4.120 0.001 0.000 0.246 77 V C 2.656 178.710 176.094 -0.067 0.000 1.047 77 V CA 1.525 63.761 62.300 -0.107 0.000 1.035 77 V CB -1.550 30.036 31.823 -0.396 0.000 0.658 77 V HN 0.406 nan 8.190 nan 0.000 0.452 78 A N 0.931 123.681 122.820 -0.118 0.000 1.883 78 A HA -0.026 4.295 4.320 0.001 0.000 0.217 78 A C 2.556 180.115 177.584 -0.041 0.000 1.186 78 A CA 2.843 54.832 52.037 -0.081 0.000 0.624 78 A CB -1.255 17.683 19.000 -0.104 0.000 0.822 78 A HN 1.050 nan 8.150 nan 0.000 0.444 79 A N -0.848 121.925 122.820 -0.079 0.000 1.883 79 A HA -0.194 4.127 4.320 0.001 0.000 0.217 79 A C 1.970 179.386 177.584 -0.281 0.000 1.186 79 A CA 1.989 53.913 52.037 -0.188 0.000 0.624 79 A CB -0.926 17.943 19.000 -0.218 0.000 0.822 79 A HN 0.683 nan 8.150 nan 0.000 0.444 80 H N -3.337 115.667 119.070 -0.110 0.000 2.495 80 H HA -0.017 4.540 4.556 0.001 0.000 0.287 80 H C 1.734 176.958 175.328 -0.172 0.000 1.033 80 H CA 1.531 57.489 56.048 -0.151 0.000 1.307 80 H CB -0.181 29.506 29.762 -0.125 0.000 1.401 80 H HN 0.681 nan 8.280 nan 0.000 0.555 81 Y N 0.333 120.559 120.300 -0.123 0.000 2.163 81 Y HA -0.192 4.358 4.550 0.001 0.000 0.288 81 Y C 2.226 178.016 175.900 -0.183 0.000 1.136 81 Y CA 1.081 59.106 58.100 -0.126 0.000 1.147 81 Y CB -0.411 38.007 38.460 -0.070 0.000 0.987 81 Y HN -0.028 nan 8.280 nan 0.000 0.509 82 V N 0.812 120.648 119.914 -0.131 0.000 2.343 82 V HA -0.282 3.838 4.120 0.001 0.000 0.247 82 V C 2.514 178.318 176.094 -0.484 0.000 1.051 82 V CA 2.252 64.347 62.300 -0.342 0.000 1.036 82 V CB -0.648 30.906 31.823 -0.447 0.000 0.654 82 V HN 0.331 nan 8.190 nan 0.000 0.451 83 R N -0.156 120.066 120.500 -0.463 0.000 2.096 83 R HA -0.129 4.211 4.340 0.001 0.000 0.235 83 R C 2.272 178.309 176.300 -0.439 0.000 1.127 83 R CA 1.500 57.303 56.100 -0.494 0.000 0.968 83 R CB -0.332 29.687 30.300 -0.468 0.000 0.861 83 R HN 0.516 nan 8.270 nan 0.000 0.440 84 A N 1.073 123.595 122.820 -0.496 0.000 1.897 84 A HA -0.102 4.219 4.320 0.001 0.000 0.215 84 A C 1.885 179.139 177.584 -0.551 0.000 1.181 84 A CA 1.016 52.646 52.037 -0.678 0.000 0.620 84 A CB -0.227 18.047 19.000 -1.210 0.000 0.821 84 A HN 0.112 nan 8.150 nan 0.000 0.443 85 K N -0.111 120.020 120.400 -0.450 0.000 1.991 85 K HA -0.096 4.225 4.320 0.001 0.000 0.212 85 K C 2.054 178.571 176.600 -0.138 0.000 1.049 85 K CA 1.490 57.673 56.287 -0.173 0.000 0.932 85 K CB -1.063 31.319 32.500 -0.197 0.000 0.717 85 K HN 0.303 nan 8.250 nan 0.000 0.441 86 V N 1.872 121.655 119.914 -0.217 0.000 2.287 86 V HA -0.220 3.901 4.120 0.001 0.000 0.248 86 V C 2.260 178.260 176.094 -0.156 0.000 1.053 86 V CA 1.619 63.813 62.300 -0.177 0.000 1.027 86 V CB -0.354 31.299 31.823 -0.283 0.000 0.646 86 V HN 0.240 nan 8.190 nan 0.000 0.447 87 L N -0.044 121.057 121.223 -0.204 0.000 2.567 87 L HA 0.322 4.663 4.340 0.001 0.000 0.225 87 L C 1.560 178.366 176.870 -0.107 0.000 1.119 87 L CA 0.644 55.390 54.840 -0.157 0.000 0.871 87 L CB -0.646 41.301 42.059 -0.186 0.000 1.036 87 L HN 0.539 nan 8.230 nan 0.000 0.459 88 G N 1.095 109.840 108.800 -0.091 0.000 2.338 88 G HA2 -0.284 3.677 3.960 0.001 0.000 0.296 88 G HA3 -0.284 3.677 3.960 0.001 0.000 0.296 88 G C 0.863 175.754 174.900 -0.016 0.000 1.040 88 G CA 0.278 45.376 45.100 -0.004 0.000 1.004 88 G HN 0.333 nan 8.290 nan 0.000 0.509 89 L N 0.084 121.240 121.223 -0.113 0.000 2.079 89 L HA 0.094 4.434 4.340 0.001 0.000 0.210 89 L C 2.185 179.042 176.870 -0.020 0.000 1.081 89 L CA 1.464 56.237 54.840 -0.111 0.000 0.752 89 L CB -0.765 41.162 42.059 -0.220 0.000 0.896 89 L HN 1.403 nan 8.230 nan 0.000 0.433 90 G N -0.070 108.786 108.800 0.093 0.000 2.880 90 G HA2 -0.257 3.703 3.960 0.001 0.000 0.617 90 G HA3 -0.257 3.703 3.960 0.001 0.000 0.617 90 G C -0.286 174.665 174.900 0.085 0.000 1.493 90 G CA -0.538 44.645 45.100 0.139 0.000 0.916 90 G HN 0.330 nan 8.290 nan 0.000 0.553 91 N N 0.302 119.053 118.700 0.085 0.000 2.365 91 N HA 0.285 5.026 4.740 0.001 0.000 0.265 91 N C 0.768 176.283 175.510 0.009 0.000 1.288 91 N CA 1.426 54.505 53.050 0.049 0.000 0.869 91 N CB -0.188 38.326 38.487 0.045 0.000 1.071 91 N HN 1.562 nan 8.380 nan 0.000 0.480 92 C N -0.595 118.695 119.300 -0.016 0.000 3.167 92 C HA 0.637 5.098 4.460 0.001 0.000 0.348 92 C C -0.446 174.501 174.990 -0.072 0.000 1.394 92 C CA -1.130 57.866 59.018 -0.036 0.000 1.204 92 C CB 1.207 28.926 27.740 -0.035 0.000 1.467 92 C HN 0.709 nan 8.230 nan 0.000 0.446 93 T N -0.227 114.275 114.554 -0.087 0.000 2.881 93 T HA 0.784 5.135 4.350 0.001 0.000 0.290 93 T C -0.645 173.953 174.700 -0.170 0.000 1.000 93 T CA -0.347 61.655 62.100 -0.163 0.000 0.978 93 T CB 1.203 69.959 68.868 -0.188 0.000 0.997 93 T HN 1.819 nan 8.240 nan 0.000 0.443 94 I N -1.257 119.168 120.570 -0.241 0.000 3.042 94 I HA 0.878 5.049 4.170 0.001 0.000 0.310 94 I C -1.702 174.255 176.117 -0.267 0.000 1.117 94 I CA -1.759 59.453 61.300 -0.146 0.000 1.003 94 I CB 2.064 40.049 38.000 -0.026 0.000 1.228 94 I HN 0.645 nan 8.210 nan 0.000 0.443 95 W N 2.226 123.523 121.300 -0.005 0.000 2.573 95 W HA 0.578 5.239 4.660 0.002 0.000 0.326 95 W C -0.398 176.148 176.519 0.045 0.000 1.049 95 W CA -0.182 57.167 57.345 0.008 0.000 1.220 95 W CB 1.698 31.154 29.460 -0.005 0.000 1.373 95 W HN 0.584 nan 8.180 nan 0.000 0.507 96 Q N 0.868 120.854 119.800 0.310 0.000 2.297 96 Q HA 0.895 5.236 4.340 0.001 0.000 0.269 96 Q C -0.830 175.318 176.000 0.246 0.000 1.051 96 Q CA -0.907 55.052 55.803 0.260 0.000 0.869 96 Q CB 2.214 31.132 28.738 0.300 0.000 1.346 96 Q HN 0.277 nan 8.270 nan 0.000 0.457 97 T N 1.105 115.769 114.554 0.183 0.000 2.893 97 T HA 0.702 5.053 4.350 0.001 0.000 0.293 97 T C -1.141 173.659 174.700 0.166 0.000 1.027 97 T CA -0.362 61.829 62.100 0.152 0.000 0.988 97 T CB 1.618 70.536 68.868 0.085 0.000 1.043 97 T HN 0.857 nan 8.240 nan 0.000 0.461 98 S N 1.316 117.122 115.700 0.177 0.000 2.661 98 S HA 0.456 4.927 4.470 0.001 0.000 0.268 98 S C 0.182 174.866 174.600 0.141 0.000 1.162 98 S CA -0.807 57.513 58.200 0.200 0.000 0.817 98 S CB 0.377 63.790 63.200 0.355 0.000 1.141 98 S HN 0.266 nan 8.310 nan 0.000 0.477 99 L N 0.951 122.249 121.223 0.125 0.000 2.349 99 L HA 0.150 4.490 4.340 0.001 0.000 0.220 99 L C 2.579 179.488 176.870 0.064 0.000 1.130 99 L CA 2.152 57.034 54.840 0.070 0.000 0.791 99 L CB -1.247 40.840 42.059 0.046 0.000 0.918 99 L HN 0.938 nan 8.230 nan 0.000 0.444 100 A N -1.587 121.295 122.820 0.104 0.000 2.251 100 A HA 0.501 4.822 4.320 0.001 0.000 0.209 100 A C 1.413 179.044 177.584 0.079 0.000 1.187 100 A CA 0.699 52.801 52.037 0.108 0.000 0.823 100 A CB -0.568 18.540 19.000 0.181 0.000 0.846 100 A HN 0.487 nan 8.150 nan 0.000 0.486 101 G N -0.468 108.367 108.800 0.059 0.000 2.466 101 G HA2 -0.149 3.812 3.960 0.001 0.000 0.218 101 G HA3 -0.149 3.812 3.960 0.001 0.000 0.218 101 G C -0.437 174.466 174.900 0.004 0.000 1.237 101 G CA -0.224 44.869 45.100 -0.011 0.000 0.954 101 G HN 0.445 nan 8.290 nan 0.000 0.580 102 K N 0.874 121.225 120.400 -0.082 0.000 2.182 102 K HA 0.649 4.970 4.320 0.001 0.000 0.262 102 K C -0.783 175.786 176.600 -0.050 0.000 0.957 102 K CA -0.687 55.617 56.287 0.030 0.000 0.842 102 K CB 1.360 33.868 32.500 0.014 0.000 1.099 102 K HN 0.569 nan 8.250 nan 0.000 0.438 103 H N 1.353 120.602 119.070 0.299 0.000 2.851 103 H HA 0.265 4.822 4.556 0.001 0.000 0.372 103 H C -0.896 174.427 175.328 -0.008 0.000 1.158 103 H CA -0.787 55.359 56.048 0.164 0.000 1.159 103 H CB 2.354 32.142 29.762 0.043 0.000 1.757 103 H HN 0.438 nan 8.280 nan 0.000 0.546 104 R N 1.639 121.952 120.500 -0.313 0.000 2.428 104 R HA 0.540 4.881 4.340 0.001 0.000 0.294 104 R C -1.326 174.680 176.300 -0.491 0.000 1.000 104 R CA -0.594 54.960 56.100 -0.909 0.000 0.960 104 R CB 0.877 30.316 30.300 -1.436 0.000 1.076 104 R HN 0.277 nan 8.270 nan 0.000 0.475 105 V N 2.921 122.531 119.914 -0.507 0.000 2.656 105 V HA 0.373 4.494 4.120 0.001 0.000 0.307 105 V C -0.480 175.407 176.094 -0.345 0.000 1.051 105 V CA -0.735 61.306 62.300 -0.431 0.000 0.893 105 V CB 2.240 33.651 31.823 -0.686 0.000 0.999 105 V HN 0.847 nan 8.190 nan 0.000 0.426 106 T N 5.807 120.213 114.554 -0.247 0.000 2.771 106 T HA 0.666 5.017 4.350 0.001 0.000 0.281 106 T C -0.342 174.289 174.700 -0.114 0.000 0.982 106 T CA -0.102 61.897 62.100 -0.168 0.000 0.978 106 T CB 0.831 69.624 68.868 -0.125 0.000 0.930 106 T HN 0.392 nan 8.240 nan 0.000 0.447 107 I N 3.255 123.772 120.570 -0.088 0.000 2.362 107 I HA 0.352 4.523 4.170 0.001 0.000 0.289 107 I C -0.050 176.088 176.117 0.036 0.000 0.994 107 I CA -0.669 60.605 61.300 -0.043 0.000 1.158 107 I CB 1.596 39.525 38.000 -0.119 0.000 1.315 107 I HN 0.569 nan 8.210 nan 0.000 0.451 108 E N 6.235 126.505 120.200 0.117 0.000 2.186 108 E HA 0.278 4.629 4.350 0.001 0.000 0.255 108 E C -0.766 175.971 176.600 0.229 0.000 0.881 108 E CA -0.792 55.688 56.400 0.133 0.000 0.752 108 E CB 1.879 31.622 29.700 0.072 0.000 1.176 108 E HN 0.352 nan 8.360 nan 0.000 0.421 109 K N 2.367 122.903 120.400 0.227 0.000 2.237 109 K HA 0.244 4.565 4.320 0.001 0.000 0.270 109 K C -1.079 175.577 176.600 0.093 0.000 1.015 109 K CA -0.239 56.112 56.287 0.107 0.000 0.949 109 K CB 0.542 33.106 32.500 0.106 0.000 0.976 109 K HN 0.582 nan 8.250 nan 0.000 0.472 110 H N 2.584 121.568 119.070 -0.143 0.000 3.159 110 H HA 0.139 4.696 4.556 0.001 0.000 0.313 110 H C -1.392 173.867 175.328 -0.116 0.000 1.071 110 H CA -0.472 55.524 56.048 -0.088 0.000 1.451 110 H CB 0.347 30.086 29.762 -0.038 0.000 2.075 110 H HN 0.800 nan 8.280 nan 0.000 0.443 111 N N 4.659 123.067 118.700 -0.487 0.000 2.666 111 N HA -0.216 4.525 4.740 0.001 0.000 0.274 111 N C -0.235 175.147 175.510 -0.213 0.000 1.043 111 N CA 1.766 54.611 53.050 -0.341 0.000 0.782 111 N CB -0.779 37.492 38.487 -0.359 0.000 0.912 111 N HN 0.976 nan 8.380 nan 0.000 0.556 112 D N -2.114 118.153 120.400 -0.221 0.000 2.808 112 D HA -0.194 4.447 4.640 0.001 0.000 0.195 112 D C -0.015 176.091 176.300 -0.323 0.000 1.057 112 D CA 2.114 55.981 54.000 -0.221 0.000 1.026 112 D CB -0.371 40.355 40.800 -0.124 0.000 1.115 112 D HN 0.643 nan 8.370 nan 0.000 0.421 113 D N -1.889 118.326 120.400 -0.308 0.000 2.449 113 D HA 0.464 5.105 4.640 0.001 0.000 0.250 113 D C -0.574 175.456 176.300 -0.451 0.000 1.050 113 D CA -0.374 53.456 54.000 -0.284 0.000 1.024 113 D CB 0.947 41.749 40.800 0.003 0.000 1.218 113 D HN -0.092 nan 8.370 nan 0.000 0.566 114 Y N 0.059 120.453 120.300 0.157 0.000 2.499 114 Y HA 0.442 4.993 4.550 0.002 0.000 0.347 114 Y C 0.317 176.333 175.900 0.194 0.000 0.987 114 Y CA -0.795 57.384 58.100 0.132 0.000 1.044 114 Y CB 1.716 40.180 38.460 0.007 0.000 1.245 114 Y HN 0.035 nan 8.280 nan 0.000 0.461 115 R N 2.749 123.425 120.500 0.294 0.000 2.534 115 R HA 0.610 4.951 4.340 0.001 0.000 0.301 115 R C -1.664 174.716 176.300 0.135 0.000 0.961 115 R CA -0.647 55.556 56.100 0.173 0.000 0.871 115 R CB 0.957 31.317 30.300 0.099 0.000 1.170 115 R HN 0.567 nan 8.270 nan 0.000 0.446 116 I N 2.353 122.978 120.570 0.090 0.000 2.377 116 I HA 0.286 4.457 4.170 0.001 0.000 0.293 116 I C -0.103 176.010 176.117 -0.007 0.000 0.987 116 I CA -0.421 60.893 61.300 0.024 0.000 1.185 116 I CB 1.784 39.791 38.000 0.012 0.000 1.341 116 I HN 0.510 nan 8.210 nan 0.000 0.455 117 S N 6.555 122.222 115.700 -0.055 0.000 2.449 117 S HA 0.658 5.129 4.470 0.001 0.000 0.310 117 S C -0.525 174.005 174.600 -0.115 0.000 1.096 117 S CA -0.487 57.677 58.200 -0.060 0.000 1.095 117 S CB 1.508 64.670 63.200 -0.063 0.000 1.007 117 S HN 0.249 nan 8.310 nan 0.000 0.474 118 L N 3.217 124.389 121.223 -0.085 0.000 2.298 118 L HA 0.413 4.754 4.340 0.001 0.000 0.284 118 L C 0.190 177.005 176.870 -0.092 0.000 1.013 118 L CA -0.150 54.619 54.840 -0.118 0.000 0.824 118 L CB 1.107 43.104 42.059 -0.102 0.000 1.221 118 L HN 0.612 nan 8.230 nan 0.000 0.418 119 E N 2.678 122.823 120.200 -0.092 0.000 2.003 119 E HA 0.099 4.450 4.350 0.001 0.000 0.279 119 E C 0.450 177.078 176.600 0.047 0.000 1.132 119 E CA 0.031 56.407 56.400 -0.040 0.000 0.888 119 E CB 0.569 30.227 29.700 -0.070 0.000 1.056 119 E HN 0.526 nan 8.360 nan 0.000 0.399 120 Q N 2.138 121.942 119.800 0.007 0.000 2.311 120 Q HA 0.027 4.368 4.340 0.001 0.000 0.203 120 Q C 0.968 177.005 176.000 0.062 0.000 0.954 120 Q CA 0.493 56.310 55.803 0.024 0.000 0.885 120 Q CB 0.270 28.980 28.738 -0.047 0.000 0.963 120 Q HN 0.812 nan 8.270 nan 0.000 0.471 121 G N 0.803 109.621 108.800 0.031 0.000 2.508 121 G HA2 -0.270 3.691 3.960 0.001 0.000 0.220 121 G HA3 -0.270 3.691 3.960 0.001 0.000 0.220 121 G C -0.075 174.811 174.900 -0.023 0.000 1.287 121 G CA -0.348 44.758 45.100 0.011 0.000 0.916 121 G HN 0.321 nan 8.290 nan 0.000 0.574 122 T N 1.185 115.718 114.554 -0.036 0.000 2.907 122 T HA 0.648 4.999 4.350 0.001 0.000 0.298 122 T C -1.657 172.979 174.700 -0.106 0.000 1.017 122 T CA -0.060 62.005 62.100 -0.057 0.000 1.118 122 T CB 1.866 70.704 68.868 -0.049 0.000 0.948 122 T HN 0.729 nan 8.240 nan 0.000 0.531 123 P HA 0.667 nan 4.420 nan 0.000 0.285 123 P C -0.479 176.580 177.300 -0.402 0.000 1.285 123 P CA -0.578 62.348 63.100 -0.291 0.000 0.854 123 P CB 1.741 33.252 31.700 -0.315 0.000 1.180 124 G N -0.297 108.132 108.800 -0.618 0.000 2.706 124 G HA2 0.658 4.619 3.960 0.001 0.000 0.297 124 G HA3 0.658 4.619 3.960 0.001 0.000 0.297 124 G C -1.961 172.490 174.900 -0.748 0.000 1.403 124 G CA -0.522 44.260 45.100 -0.531 0.000 0.954 124 G HN 0.277 nan 8.290 nan 0.000 0.500 125 F N 0.041 119.955 119.950 -0.061 0.000 2.556 125 F HA 0.511 5.039 4.527 0.001 0.000 0.314 125 F C 0.372 176.186 175.800 0.024 0.000 1.106 125 F CA -0.866 57.133 58.000 -0.000 0.000 0.911 125 F CB 2.473 41.449 39.000 -0.041 0.000 1.190 125 F HN 0.329 nan 8.300 nan 0.000 0.448 126 E N 2.357 122.699 120.200 0.236 0.000 2.250 126 E HA 0.373 4.724 4.350 0.001 0.000 0.269 126 E C -2.475 174.239 176.600 0.190 0.000 1.018 126 E CA -2.052 54.443 56.400 0.158 0.000 0.873 126 E CB 0.966 30.729 29.700 0.104 0.000 1.134 126 E HN 0.227 nan 8.360 nan 0.000 0.403 127 P HA 0.004 nan 4.420 nan 0.000 0.264 127 P C -2.477 174.915 177.300 0.153 0.000 1.183 127 P CA -0.638 62.545 63.100 0.138 0.000 0.763 127 P CB -0.218 31.540 31.700 0.097 0.000 0.807 128 P HA -0.019 nan 4.420 nan 0.000 0.264 128 P C -0.364 177.009 177.300 0.122 0.000 1.183 128 P CA 0.563 63.764 63.100 0.168 0.000 0.763 128 P CB 0.262 32.050 31.700 0.148 0.000 0.807 129 L N 3.469 124.763 121.223 0.120 0.000 2.367 129 L HA 0.232 4.572 4.340 0.001 0.000 0.275 129 L C 1.077 177.995 176.870 0.079 0.000 1.129 129 L CA 0.452 55.348 54.840 0.094 0.000 0.839 129 L CB 0.163 42.280 42.059 0.096 0.000 1.133 129 L HN 0.467 nan 8.230 nan 0.000 0.453 130 E N 0.723 120.962 120.200 0.064 0.000 2.442 130 E HA 0.570 4.920 4.350 0.001 0.000 0.261 130 E C 0.360 176.985 176.600 0.042 0.000 0.935 130 E CA -0.346 56.084 56.400 0.051 0.000 0.856 130 E CB 1.319 31.047 29.700 0.047 0.000 1.571 130 E HN 0.648 nan 8.360 nan 0.000 0.431 131 G N 1.168 109.989 108.800 0.034 0.000 2.672 131 G HA2 -0.478 3.483 3.960 0.001 0.000 0.324 131 G HA3 -0.478 3.483 3.960 0.001 0.000 0.324 131 G C 0.948 175.864 174.900 0.026 0.000 1.286 131 G CA 1.157 46.273 45.100 0.027 0.000 1.004 131 G HN 0.710 nan 8.290 nan 0.000 0.548 132 E N -0.708 119.507 120.200 0.025 0.000 2.085 132 E HA -0.107 4.244 4.350 0.001 0.000 0.194 132 E C 2.756 179.372 176.600 0.027 0.000 0.994 132 E CA 2.028 58.441 56.400 0.022 0.000 0.801 132 E CB -0.327 29.385 29.700 0.021 0.000 0.743 132 E HN 0.532 nan 8.360 nan 0.000 0.453 133 T N 0.543 115.119 114.554 0.038 0.000 2.777 133 T HA -0.111 4.240 4.350 0.001 0.000 0.266 133 T C 1.815 176.547 174.700 0.054 0.000 1.040 133 T CA 0.733 62.864 62.100 0.051 0.000 1.141 133 T CB -0.148 68.757 68.868 0.063 0.000 0.868 133 T HN 0.105 nan 8.240 nan 0.000 0.444 134 R N 0.960 121.489 120.500 0.049 0.000 2.080 134 R HA -0.045 4.296 4.340 0.001 0.000 0.236 134 R C 2.674 178.992 176.300 0.029 0.000 1.137 134 R CA 1.656 57.784 56.100 0.048 0.000 0.943 134 R CB -0.702 29.624 30.300 0.042 0.000 0.846 134 R HN 0.402 nan 8.270 nan 0.000 0.431 135 A N 0.430 123.262 122.820 0.019 0.000 2.019 135 A HA -0.089 4.231 4.320 0.001 0.000 0.219 135 A C 2.264 179.844 177.584 -0.007 0.000 1.164 135 A CA 1.674 53.714 52.037 0.005 0.000 0.644 135 A CB -0.431 18.572 19.000 0.005 0.000 0.805 135 A HN 0.493 nan 8.150 nan 0.000 0.449 136 A N 0.021 122.841 122.820 0.000 0.000 1.898 136 A HA -0.028 4.293 4.320 0.001 0.000 0.216 136 A C 2.096 179.652 177.584 -0.047 0.000 1.181 136 A CA 1.430 53.458 52.037 -0.016 0.000 0.620 136 A CB -0.516 18.487 19.000 0.005 0.000 0.819 136 A HN 0.478 nan 8.150 nan 0.000 0.442 137 I N -0.214 120.348 120.570 -0.013 0.000 2.202 137 I HA -0.231 3.940 4.170 0.001 0.000 0.242 137 I C 2.262 178.330 176.117 -0.082 0.000 1.091 137 I CA 1.208 62.488 61.300 -0.034 0.000 1.368 137 I CB -0.295 37.763 38.000 0.096 0.000 1.058 137 I HN 0.291 nan 8.210 nan 0.000 0.410 138 I N 0.806 121.349 120.570 -0.044 0.000 2.286 138 I HA -0.301 3.869 4.170 0.001 0.000 0.248 138 I C 2.242 178.308 176.117 -0.086 0.000 1.115 138 I CA 1.519 62.787 61.300 -0.054 0.000 1.392 138 I CB -0.518 37.467 38.000 -0.025 0.000 1.065 138 I HN 0.328 nan 8.210 nan 0.000 0.418 139 N N 1.257 119.907 118.700 -0.083 0.000 2.300 139 N HA -0.061 4.680 4.740 0.001 0.000 0.179 139 N C 1.721 177.115 175.510 -0.193 0.000 1.016 139 N CA 1.250 54.249 53.050 -0.085 0.000 0.876 139 N CB -0.008 38.452 38.487 -0.046 0.000 0.979 139 N HN 0.272 nan 8.380 nan 0.000 0.432 140 A N -0.104 122.563 122.820 -0.256 0.000 2.121 140 A HA 0.056 4.377 4.320 0.001 0.000 0.218 140 A C 1.849 179.059 177.584 -0.624 0.000 1.154 140 A CA 0.678 52.472 52.037 -0.404 0.000 0.679 140 A CB -0.412 18.369 19.000 -0.365 0.000 0.795 140 A HN 0.366 nan 8.150 nan 0.000 0.458 141 L N -1.829 119.115 121.223 -0.465 0.000 2.585 141 L HA 0.119 4.460 4.340 0.001 0.000 0.226 141 L C 0.027 176.709 176.870 -0.313 0.000 1.113 141 L CA -0.161 54.434 54.840 -0.409 0.000 0.876 141 L CB -0.248 41.682 42.059 -0.215 0.000 1.072 141 L HN 0.512 nan 8.230 nan 0.000 0.468 142 H N -0.436 118.575 119.070 -0.097 0.000 2.882 142 H HA -0.083 4.474 4.556 0.001 0.000 0.314 142 H C -0.431 174.864 175.328 -0.056 0.000 1.270 142 H CA 0.484 56.489 56.048 -0.072 0.000 1.165 142 H CB -1.986 27.732 29.762 -0.072 0.000 1.436 142 H HN 0.253 nan 8.280 nan 0.000 0.431 143 L N -0.615 120.616 121.223 0.014 0.000 2.277 143 L HA 0.676 5.017 4.340 0.001 0.000 0.254 143 L C 0.618 177.484 176.870 -0.006 0.000 1.044 143 L CA -0.796 54.044 54.840 -0.000 0.000 0.842 143 L CB 2.369 44.413 42.059 -0.024 0.000 1.422 143 L HN 0.061 nan 8.230 nan 0.000 0.422 144 T N -2.007 112.542 114.554 -0.009 0.000 2.907 144 T HA 0.202 4.553 4.350 0.001 0.000 0.290 144 T C 0.526 175.219 174.700 -0.012 0.000 1.066 144 T CA -0.679 61.416 62.100 -0.008 0.000 1.012 144 T CB 1.959 70.824 68.868 -0.005 0.000 1.184 144 T HN 0.441 nan 8.240 nan 0.000 0.522 145 E N 1.005 121.200 120.200 -0.009 0.000 2.273 145 E HA -0.180 4.171 4.350 0.001 0.000 0.198 145 E C 1.421 178.014 176.600 -0.012 0.000 1.002 145 E CA 1.043 57.437 56.400 -0.009 0.000 0.828 145 E CB -0.085 29.612 29.700 -0.004 0.000 0.747 145 E HN 0.565 nan 8.360 nan 0.000 0.491 146 D N 0.803 121.196 120.400 -0.011 0.000 2.350 146 D HA -0.127 4.514 4.640 0.001 0.000 0.216 146 D C 0.898 177.188 176.300 -0.018 0.000 0.968 146 D CA 0.692 54.685 54.000 -0.012 0.000 0.894 146 D CB 0.075 40.869 40.800 -0.010 0.000 0.909 146 D HN 0.076 nan 8.370 nan 0.000 0.520 147 D N -0.568 119.819 120.400 -0.022 0.000 2.367 147 D HA 0.020 4.661 4.640 0.001 0.000 0.207 147 D C 0.578 176.851 176.300 -0.045 0.000 1.034 147 D CA -0.090 53.892 54.000 -0.031 0.000 0.861 147 D CB 1.030 41.812 40.800 -0.030 0.000 0.943 147 D HN 0.241 nan 8.370 nan 0.000 0.515 148 I N 1.817 122.364 120.570 -0.039 0.000 2.440 148 I HA 0.147 4.317 4.170 0.001 0.000 0.294 148 I C 0.882 176.977 176.117 -0.037 0.000 0.995 148 I CA -0.709 60.563 61.300 -0.047 0.000 1.306 148 I CB 1.070 39.052 38.000 -0.029 0.000 1.407 148 I HN -0.225 nan 8.210 nan 0.000 0.501 149 L N 7.378 128.574 121.223 -0.044 0.000 2.499 149 L HA 0.089 4.430 4.340 0.001 0.000 0.273 149 L C -1.727 175.140 176.870 -0.005 0.000 1.195 149 L CA -1.261 53.567 54.840 -0.021 0.000 0.882 149 L CB -0.026 42.027 42.059 -0.009 0.000 1.133 149 L HN 0.377 nan 8.230 nan 0.000 0.483 150 P HA 0.017 nan 4.420 nan 0.000 0.268 150 P C 0.729 178.022 177.300 -0.012 0.000 1.205 150 P CA 0.504 63.599 63.100 -0.008 0.000 0.771 150 P CB 1.085 32.779 31.700 -0.009 0.000 0.858 151 G N 1.077 109.868 108.800 -0.015 0.000 2.220 151 G HA2 -0.245 3.716 3.960 0.001 0.000 0.269 151 G HA3 -0.245 3.716 3.960 0.001 0.000 0.269 151 G C -0.153 174.715 174.900 -0.052 0.000 0.977 151 G CA -0.022 45.060 45.100 -0.030 0.000 0.634 151 G HN 0.475 nan 8.290 nan 0.000 0.539 152 L N 2.412 123.617 121.223 -0.029 0.000 2.325 152 L HA 0.637 4.978 4.340 0.001 0.000 0.279 152 L C -1.236 175.660 176.870 0.043 0.000 1.054 152 L CA -2.445 52.378 54.840 -0.029 0.000 0.804 152 L CB 1.143 43.264 42.059 0.104 0.000 1.200 152 L HN 0.050 nan 8.230 nan 0.000 0.436 153 P HA 0.377 nan 4.420 nan 0.000 0.281 153 P C -0.799 176.648 177.300 0.245 0.000 1.264 153 P CA -0.510 62.668 63.100 0.130 0.000 0.824 153 P CB 1.483 33.243 31.700 0.100 0.000 1.092 154 I N 1.688 122.354 120.570 0.161 0.000 2.307 154 I HA 0.217 4.388 4.170 0.001 0.000 0.287 154 I C 0.675 176.887 176.117 0.159 0.000 1.054 154 I CA -0.092 61.282 61.300 0.123 0.000 1.218 154 I CB 0.391 38.443 38.000 0.088 0.000 1.398 154 I HN 0.388 nan 8.210 nan 0.000 0.475 155 Q N 4.730 124.646 119.800 0.193 0.000 2.501 155 Q HA 0.607 4.947 4.340 0.001 0.000 0.288 155 Q C -1.527 174.574 176.000 0.169 0.000 1.051 155 Q CA -1.011 54.928 55.803 0.227 0.000 0.788 155 Q CB 2.425 31.390 28.738 0.378 0.000 1.469 155 Q HN 0.193 nan 8.270 nan 0.000 0.416 156 V N 1.186 121.192 119.914 0.154 0.000 2.508 156 V HA 0.591 4.712 4.120 0.001 0.000 0.281 156 V C -0.168 176.018 176.094 0.153 0.000 1.041 156 V CA 0.232 62.583 62.300 0.086 0.000 1.016 156 V CB 0.421 32.266 31.823 0.037 0.000 0.984 156 V HN 0.797 nan 8.190 nan 0.000 0.478 157 A N 4.177 127.042 122.820 0.076 0.000 2.413 157 A HA 0.932 5.253 4.320 0.001 0.000 0.307 157 A C -0.286 177.220 177.584 -0.130 0.000 1.087 157 A CA -0.511 51.543 52.037 0.028 0.000 0.750 157 A CB 2.312 21.422 19.000 0.183 0.000 1.296 157 A HN 0.760 nan 8.150 nan 0.000 0.423 158 T N -1.094 113.304 114.554 -0.261 0.000 2.840 158 T HA 0.567 4.917 4.350 0.001 0.000 0.317 158 T C -0.354 174.198 174.700 -0.247 0.000 1.401 158 T CA 0.591 62.562 62.100 -0.216 0.000 1.028 158 T CB 1.863 70.628 68.868 -0.171 0.000 1.317 158 T HN 1.124 nan 8.240 nan 0.000 0.495 159 T N 0.752 115.191 114.554 -0.191 0.000 3.328 159 T HA 0.524 4.874 4.350 0.001 0.000 0.305 159 T C 0.888 175.495 174.700 -0.155 0.000 0.939 159 T CA 1.080 63.081 62.100 -0.165 0.000 0.950 159 T CB -0.554 68.231 68.868 -0.139 0.000 1.182 159 T HN 1.216 nan 8.240 nan 0.000 0.545 160 G N 0.477 109.156 108.800 -0.200 0.000 4.018 160 G HA2 0.045 4.006 3.960 0.001 0.000 0.195 160 G HA3 0.045 4.006 3.960 0.001 0.000 0.195 160 G C -0.552 174.045 174.900 -0.505 0.000 1.019 160 G CA -0.445 44.460 45.100 -0.325 0.000 0.871 160 G HN 0.476 nan 8.290 nan 0.000 0.339 161 H N 2.211 121.214 119.070 -0.111 0.000 2.953 161 H HA 0.532 5.088 4.556 0.001 0.000 0.290 161 H C 0.487 175.741 175.328 -0.124 0.000 1.113 161 H CA -0.034 55.949 56.048 -0.107 0.000 1.454 161 H CB 1.057 30.754 29.762 -0.108 0.000 1.525 161 H HN 0.517 nan 8.280 nan 0.000 0.505 162 S N 3.455 119.134 115.700 -0.035 0.000 2.542 162 S HA 0.072 4.543 4.470 0.001 0.000 0.287 162 S C 0.210 174.755 174.600 -0.091 0.000 1.315 162 S CA -0.033 58.123 58.200 -0.073 0.000 1.037 162 S CB 1.095 64.255 63.200 -0.068 0.000 0.822 162 S HN 0.473 nan 8.310 nan 0.000 0.513 163 K N 0.642 120.975 120.400 -0.111 0.000 2.546 163 K HA 0.465 4.786 4.320 0.001 0.000 0.264 163 K C -0.268 176.272 176.600 -0.100 0.000 0.937 163 K CA -0.689 55.520 56.287 -0.130 0.000 0.833 163 K CB 1.820 34.233 32.500 -0.146 0.000 1.378 163 K HN 0.696 nan 8.250 nan 0.000 0.432 167 P HA 0.274 nan 4.420 nan 0.000 0.274 167 P C -0.718 176.357 177.300 -0.375 0.000 1.291 167 P CA 0.144 62.857 63.100 -0.645 0.000 0.815 167 P CB 0.673 32.253 31.700 -0.200 0.000 0.897 168 L N 3.561 124.528 121.223 -0.426 0.000 2.360 168 L HA 0.421 4.762 4.340 0.001 0.000 0.271 168 L C 1.207 177.980 176.870 -0.161 0.000 1.057 168 L CA -1.097 53.608 54.840 -0.225 0.000 0.803 168 L CB 1.135 43.081 42.059 -0.189 0.000 1.207 168 L HN 0.197 nan 8.230 nan 0.000 0.445 169 K N 1.930 122.273 120.400 -0.095 0.000 2.276 169 K HA 0.120 4.441 4.320 0.001 0.000 0.259 169 K C -1.689 174.880 176.600 -0.052 0.000 1.001 169 K CA -1.341 54.910 56.287 -0.060 0.000 0.927 169 K CB 0.570 33.046 32.500 -0.039 0.000 0.969 169 K HN 0.265 nan 8.250 nan 0.000 0.490 170 P HA -0.140 nan 4.420 nan 0.000 0.222 170 P C 0.710 177.998 177.300 -0.020 0.000 1.147 170 P CA 1.097 64.183 63.100 -0.022 0.000 0.790 170 P CB 0.254 31.948 31.700 -0.009 0.000 0.780 171 E N -0.440 119.748 120.200 -0.020 0.000 2.347 171 E HA -0.028 4.323 4.350 0.001 0.000 0.196 171 E C 0.047 176.637 176.600 -0.017 0.000 1.008 171 E CA 0.073 56.464 56.400 -0.016 0.000 0.852 171 E CB -0.115 29.577 29.700 -0.014 0.000 0.783 171 E HN -0.087 nan 8.360 nan 0.000 0.505 172 V N 2.604 122.504 119.914 -0.024 0.000 2.540 172 V HA -0.089 4.032 4.120 0.001 0.000 0.297 172 V C 0.293 176.378 176.094 -0.015 0.000 1.024 172 V CA 0.253 62.539 62.300 -0.022 0.000 1.105 172 V CB 0.855 32.657 31.823 -0.036 0.000 0.938 172 V HN 0.192 nan 8.190 nan 0.000 0.482 173 D N 4.480 124.876 120.400 -0.006 0.000 2.383 173 D HA 0.070 4.711 4.640 0.001 0.000 0.245 173 D C 0.906 177.212 176.300 0.010 0.000 1.263 173 D CA 0.129 54.130 54.000 0.002 0.000 0.936 173 D CB 0.678 41.481 40.800 0.005 0.000 1.053 173 D HN 0.585 nan 8.370 nan 0.000 0.507 174 I N 2.799 123.373 120.570 0.007 0.000 2.394 174 I HA -0.230 3.941 4.170 0.001 0.000 0.251 174 I C 1.030 177.176 176.117 0.050 0.000 1.136 174 I CA 0.928 62.240 61.300 0.020 0.000 1.425 174 I CB 0.397 38.396 38.000 -0.002 0.000 1.079 174 I HN 0.198 nan 8.210 nan 0.000 0.425 175 D N 1.078 121.501 120.400 0.039 0.000 2.269 175 D HA -0.047 4.594 4.640 0.001 0.000 0.208 175 D C 1.989 178.327 176.300 0.063 0.000 0.963 175 D CA 1.101 55.133 54.000 0.052 0.000 0.864 175 D CB -0.021 40.799 40.800 0.034 0.000 0.936 175 D HN 0.438 nan 8.370 nan 0.000 0.505 176 A N 0.289 123.138 122.820 0.049 0.000 2.238 176 A HA 0.096 4.417 4.320 0.001 0.000 0.208 176 A C 1.078 178.697 177.584 0.057 0.000 1.177 176 A CA -0.135 51.928 52.037 0.044 0.000 0.804 176 A CB -0.361 18.654 19.000 0.025 0.000 0.823 176 A HN 0.150 nan 8.150 nan 0.000 0.482 177 L N 0.555 121.826 121.223 0.080 0.000 2.490 177 L HA 0.139 4.480 4.340 0.001 0.000 0.274 177 L C 0.643 177.551 176.870 0.063 0.000 1.201 177 L CA 0.142 55.028 54.840 0.076 0.000 0.869 177 L CB 0.905 43.036 42.059 0.121 0.000 1.123 177 L HN 0.174 nan 8.230 nan 0.000 0.484 178 S N 4.203 119.912 115.700 0.014 0.000 2.356 178 S HA 0.404 4.875 4.470 0.001 0.000 0.171 178 S C -2.318 172.241 174.600 -0.068 0.000 1.399 178 S CA -1.199 56.990 58.200 -0.018 0.000 1.225 178 S CB 0.565 63.787 63.200 0.038 0.000 1.271 178 S HN 0.297 nan 8.310 nan 0.000 0.427 179 P HA 0.096 nan 4.420 nan 0.000 0.270 179 P C -0.682 176.431 177.300 -0.312 0.000 1.221 179 P CA -0.135 62.666 63.100 -0.499 0.000 0.788 179 P CB 0.394 31.621 31.700 -0.789 0.000 0.904 180 D N 1.512 121.692 120.400 -0.367 0.000 2.494 180 D HA 0.062 4.702 4.640 0.001 0.000 0.217 180 D C 1.229 177.405 176.300 -0.206 0.000 1.153 180 D CA 0.007 53.895 54.000 -0.186 0.000 0.954 180 D CB -0.057 40.640 40.800 -0.172 0.000 1.034 180 D HN 0.220 nan 8.370 nan 0.000 0.518 181 L N 2.810 123.938 121.223 -0.159 0.000 2.051 181 L HA -0.276 4.065 4.340 0.001 0.000 0.214 181 L C 2.044 178.862 176.870 -0.087 0.000 1.076 181 L CA 1.006 55.770 54.840 -0.126 0.000 0.758 181 L CB -0.419 41.606 42.059 -0.058 0.000 0.890 181 L HN 0.342 nan 8.230 nan 0.000 0.433 182 N N 0.094 118.758 118.700 -0.061 0.000 2.188 182 N HA -0.129 4.612 4.740 0.001 0.000 0.184 182 N C 1.897 177.377 175.510 -0.051 0.000 1.018 182 N CA 1.526 54.555 53.050 -0.036 0.000 0.858 182 N CB -0.299 38.176 38.487 -0.020 0.000 0.989 182 N HN 0.350 nan 8.380 nan 0.000 0.426 183 A N 1.218 123.985 122.820 -0.088 0.000 1.972 183 A HA -0.035 4.286 4.320 0.001 0.000 0.219 183 A C 2.378 179.880 177.584 -0.136 0.000 1.169 183 A CA 0.806 52.782 52.037 -0.101 0.000 0.635 183 A CB -0.578 18.344 19.000 -0.131 0.000 0.810 183 A HN 0.188 nan 8.150 nan 0.000 0.446 184 L N -0.323 120.767 121.223 -0.221 0.000 2.072 184 L HA -0.142 4.199 4.340 0.001 0.000 0.205 184 L C 3.082 179.952 176.870 0.001 0.000 1.079 184 L CA 1.831 56.461 54.840 -0.350 0.000 0.752 184 L CB -0.812 40.907 42.059 -0.566 0.000 0.906 184 L HN 0.658 nan 8.230 nan 0.000 0.436 185 T N -2.574 112.003 114.554 0.038 0.000 2.867 185 T HA -0.100 4.251 4.350 0.001 0.000 0.268 185 T C 1.899 176.655 174.700 0.094 0.000 1.057 185 T CA 0.912 63.078 62.100 0.109 0.000 1.136 185 T CB -0.240 68.670 68.868 0.070 0.000 0.874 185 T HN 0.287 nan 8.240 nan 0.000 0.466 186 A N 2.227 125.078 122.820 0.052 0.000 1.877 186 A HA 0.100 4.420 4.320 0.001 0.000 0.216 186 A C 2.356 179.984 177.584 0.074 0.000 1.186 186 A CA 1.716 53.780 52.037 0.046 0.000 0.620 186 A CB -0.802 18.208 19.000 0.017 0.000 0.822 186 A HN 0.833 nan 8.150 nan 0.000 0.443 187 I N -2.507 118.123 120.570 0.101 0.000 2.761 187 I HA -0.012 4.159 4.170 0.001 0.000 0.261 187 I C 1.881 178.119 176.117 0.201 0.000 1.198 187 I CA 1.887 63.274 61.300 0.145 0.000 1.482 187 I CB -0.239 37.855 38.000 0.156 0.000 1.100 187 I HN 0.038 nan 8.210 nan 0.000 0.445 188 S N 0.878 116.734 115.700 0.261 0.000 2.399 188 S HA -0.081 4.389 4.470 0.001 0.000 0.231 188 S C 1.902 176.556 174.600 0.090 0.000 1.022 188 S CA 0.976 59.285 58.200 0.181 0.000 0.983 188 S CB -0.339 62.986 63.200 0.208 0.000 0.803 188 S HN 0.398 nan 8.310 nan 0.000 0.480 189 K N 1.459 121.911 120.400 0.086 0.000 2.296 189 K HA 0.110 4.431 4.320 0.001 0.000 0.200 189 K C 1.951 178.580 176.600 0.049 0.000 1.048 189 K CA 0.686 57.007 56.287 0.057 0.000 0.966 189 K CB -0.076 32.455 32.500 0.051 0.000 0.754 189 K HN 0.314 nan 8.250 nan 0.000 0.466 190 K N 0.885 121.320 120.400 0.060 0.000 2.211 190 K HA 0.019 4.340 4.320 0.001 0.000 0.201 190 K C 1.951 178.579 176.600 0.047 0.000 1.052 190 K CA 0.671 56.988 56.287 0.051 0.000 0.973 190 K CB 0.186 32.719 32.500 0.056 0.000 0.766 190 K HN 0.178 nan 8.250 nan 0.000 0.466 191 I N -4.368 116.233 120.570 0.052 0.000 3.708 191 I HA 0.360 4.531 4.170 0.001 0.000 0.302 191 I C 0.743 176.870 176.117 0.017 0.000 1.255 191 I CA 0.419 61.741 61.300 0.037 0.000 1.362 191 I CB 0.760 38.785 38.000 0.042 0.000 1.100 191 I HN 0.167 nan 8.210 nan 0.000 0.434 192 G N 1.721 110.529 108.800 0.014 0.000 2.204 192 G HA2 -0.251 3.710 3.960 0.001 0.000 0.244 192 G HA3 -0.251 3.710 3.960 0.001 0.000 0.244 192 G C -0.218 174.666 174.900 -0.026 0.000 1.062 192 G CA -0.007 45.094 45.100 0.001 0.000 0.798 192 G HN 0.597 nan 8.290 nan 0.000 0.496 193 C N 0.700 119.965 119.300 -0.059 0.000 2.505 193 C HA 0.625 5.086 4.460 0.001 0.000 0.342 193 C C 0.856 175.739 174.990 -0.178 0.000 1.121 193 C CA -0.740 58.201 59.018 -0.128 0.000 1.306 193 C CB 0.598 28.223 27.740 -0.191 0.000 1.897 193 C HN 0.407 nan 8.230 nan 0.000 0.446 194 N N 2.790 121.424 118.700 -0.111 0.000 2.370 194 N HA 0.169 4.910 4.740 0.001 0.000 0.198 194 N C 0.376 175.846 175.510 -0.067 0.000 1.156 194 N CA 0.321 53.342 53.050 -0.048 0.000 0.839 194 N CB 0.871 39.361 38.487 0.005 0.000 0.989 194 N HN 0.889 nan 8.380 nan 0.000 0.468 195 G N 0.226 108.878 108.800 -0.246 0.000 2.687 195 G HA2 0.582 4.542 3.960 0.001 0.000 0.301 195 G HA3 0.582 4.542 3.960 0.001 0.000 0.301 195 G C -1.454 173.223 174.900 -0.371 0.000 1.416 195 G CA -0.432 44.572 45.100 -0.160 0.000 1.005 195 G HN -0.051 nan 8.290 nan 0.000 0.509 196 F N 1.270 121.321 119.950 0.167 0.000 2.482 196 F HA 0.573 5.101 4.527 0.001 0.000 0.331 196 F C -0.580 175.404 175.800 0.307 0.000 1.115 196 F CA -1.137 56.984 58.000 0.202 0.000 0.955 196 F CB 2.416 41.531 39.000 0.191 0.000 1.136 196 F HN 0.348 nan 8.300 nan 0.000 0.452 197 F N 6.429 126.496 119.950 0.196 0.000 2.564 197 F HA 0.469 4.997 4.527 0.001 0.000 0.361 197 F C -2.641 173.299 175.800 0.232 0.000 1.161 197 F CA -3.324 54.765 58.000 0.148 0.000 1.198 197 F CB 0.726 39.745 39.000 0.032 0.000 1.424 197 F HN 0.138 nan 8.300 nan 0.000 0.517 198 P HA 0.300 nan 4.420 nan 0.000 0.281 198 P C -1.172 175.959 177.300 -0.282 0.000 1.252 198 P CA 0.117 63.161 63.100 -0.092 0.000 0.778 198 P CB 1.107 32.823 31.700 0.026 0.000 0.895 199 F N 0.188 119.898 119.950 -0.401 0.000 2.645 199 F HA 0.641 5.169 4.527 0.001 0.000 0.310 199 F C -1.182 174.518 175.800 -0.167 0.000 1.102 199 F CA -1.205 56.562 58.000 -0.388 0.000 0.952 199 F CB 1.489 40.167 39.000 -0.538 0.000 1.326 199 F HN 0.334 nan 8.300 nan 0.000 0.456 200 Q N 1.841 121.622 119.800 -0.031 0.000 2.451 200 Q HA 0.754 5.095 4.340 0.001 0.000 0.281 200 Q C -1.502 174.571 176.000 0.122 0.000 1.099 200 Q CA -1.126 54.646 55.803 -0.052 0.000 0.806 200 Q CB 3.157 31.861 28.738 -0.057 0.000 1.419 200 Q HN 0.755 nan 8.270 nan 0.000 0.427 201 I N 1.195 121.826 120.570 0.101 0.000 2.392 201 I HA 0.376 4.546 4.170 0.001 0.000 0.295 201 I C 0.047 176.212 176.117 0.079 0.000 0.985 201 I CA -0.883 60.501 61.300 0.140 0.000 1.221 201 I CB 1.281 39.373 38.000 0.153 0.000 1.366 201 I HN 0.385 nan 8.210 nan 0.000 0.467 202 R N 5.789 126.334 120.500 0.076 0.000 2.442 202 R HA 0.220 4.561 4.340 0.001 0.000 0.291 202 R C -2.332 173.991 176.300 0.039 0.000 1.069 202 R CA -1.495 54.628 56.100 0.038 0.000 1.022 202 R CB -0.044 30.270 30.300 0.023 0.000 0.976 202 R HN 0.262 nan 8.270 nan 0.000 0.443 203 P HA -0.091 nan 4.420 nan 0.000 0.260 203 P C 0.477 177.792 177.300 0.025 0.000 1.172 203 P CA 1.095 64.208 63.100 0.022 0.000 0.760 203 P CB 0.514 32.221 31.700 0.011 0.000 0.773 204 G N 2.099 110.916 108.800 0.029 0.000 2.187 204 G HA2 -0.294 3.666 3.960 0.001 0.000 0.261 204 G HA3 -0.294 3.666 3.960 0.001 0.000 0.261 204 G C -0.068 174.853 174.900 0.035 0.000 1.000 204 G CA 0.323 45.440 45.100 0.028 0.000 0.718 204 G HN 0.561 nan 8.290 nan 0.000 0.519 205 K N -0.966 119.462 120.400 0.047 0.000 2.508 205 K HA 0.388 4.708 4.320 0.001 0.000 0.260 205 K C -0.660 175.986 176.600 0.077 0.000 0.949 205 K CA -1.082 55.239 56.287 0.057 0.000 0.834 205 K CB 0.995 33.528 32.500 0.055 0.000 1.365 205 K HN -0.039 nan 8.250 nan 0.000 0.437 206 N N 2.729 121.478 118.700 0.081 0.000 3.331 206 N HA 0.104 4.845 4.740 0.001 0.000 0.303 206 N C -1.201 174.374 175.510 0.108 0.000 1.326 206 N CA 0.230 53.337 53.050 0.096 0.000 1.207 206 N CB 0.223 38.761 38.487 0.085 0.000 1.477 206 N HN 0.487 nan 8.380 nan 0.000 0.541 207 E N -0.653 119.624 120.200 0.127 0.000 2.340 207 E HA 0.430 4.781 4.350 0.001 0.000 0.273 207 E C -0.446 176.265 176.600 0.185 0.000 0.891 207 E CA -0.801 55.700 56.400 0.169 0.000 0.757 207 E CB 1.995 31.815 29.700 0.200 0.000 1.231 207 E HN 0.241 nan 8.360 nan 0.000 0.439 208 T N -1.345 113.346 114.554 0.228 0.000 2.887 208 T HA 0.649 5.000 4.350 0.001 0.000 0.292 208 T C -1.072 173.766 174.700 0.230 0.000 1.087 208 T CA -0.940 61.294 62.100 0.222 0.000 1.009 208 T CB 1.656 70.655 68.868 0.218 0.000 1.203 208 T HN 0.281 nan 8.240 nan 0.000 0.518 209 D N -0.743 119.753 120.400 0.161 0.000 2.788 209 D HA 0.652 5.293 4.640 0.001 0.000 0.247 209 D C -0.230 176.090 176.300 0.033 0.000 1.236 209 D CA -0.296 53.768 54.000 0.106 0.000 0.898 209 D CB 1.772 42.596 40.800 0.041 0.000 1.401 209 D HN 0.960 nan 8.370 nan 0.000 0.549 210 G N 1.270 110.055 108.800 -0.025 0.000 2.798 210 G HA2 0.822 4.782 3.960 0.001 0.000 0.286 210 G HA3 0.822 4.782 3.960 0.001 0.000 0.286 210 G C -0.868 173.927 174.900 -0.175 0.000 1.389 210 G CA -0.674 44.251 45.100 -0.292 0.000 0.894 210 G HN 0.333 nan 8.290 nan 0.000 0.488 214 S N 1.083 116.988 115.700 0.343 0.000 2.472 214 S HA 0.282 4.753 4.470 0.001 0.000 0.191 214 S C -2.313 172.408 174.600 0.202 0.000 1.244 214 S CA -0.904 57.450 58.200 0.257 0.000 1.227 214 S CB 0.812 64.094 63.200 0.137 0.000 1.381 214 S HN 0.366 nan 8.310 nan 0.000 0.394 215 P HA -0.057 nan 4.420 nan 0.000 0.222 215 P C 1.604 178.973 177.300 0.115 0.000 1.147 215 P CA 1.283 64.466 63.100 0.137 0.000 0.790 215 P CB -0.054 31.705 31.700 0.097 0.000 0.780 216 A N 0.455 123.360 122.820 0.142 0.000 2.032 216 A HA -0.088 4.233 4.320 0.001 0.000 0.221 216 A C 1.695 179.326 177.584 0.079 0.000 1.165 216 A CA 1.191 53.294 52.037 0.110 0.000 0.645 216 A CB -1.168 17.906 19.000 0.124 0.000 0.807 216 A HN 0.409 nan 8.150 nan 0.000 0.453 217 I N -6.394 114.223 120.570 0.078 0.000 3.573 217 I HA 0.742 4.913 4.170 0.001 0.000 0.285 217 I C 1.517 177.673 176.117 0.065 0.000 1.203 217 I CA -0.381 60.954 61.300 0.059 0.000 1.033 217 I CB 0.542 38.568 38.000 0.043 0.000 1.348 217 I HN -0.020 nan 8.210 nan 0.000 0.525 218 G N 1.555 110.390 108.800 0.058 0.000 2.422 218 G HA2 -0.012 3.949 3.960 0.001 0.000 0.218 218 G HA3 -0.012 3.949 3.960 0.001 0.000 0.218 218 G C 0.891 175.833 174.900 0.071 0.000 1.146 218 G CA 0.448 45.585 45.100 0.062 0.000 0.769 218 G HN 0.429 nan 8.290 nan 0.000 0.547 219 I N 2.636 123.250 120.570 0.073 0.000 2.578 219 I HA 0.018 4.189 4.170 0.001 0.000 0.286 219 I C 1.704 177.886 176.117 0.109 0.000 1.126 219 I CA -0.245 61.103 61.300 0.081 0.000 1.380 219 I CB 0.570 38.611 38.000 0.068 0.000 1.408 219 I HN -0.069 nan 8.210 nan 0.000 0.532 220 V N 4.319 124.303 119.914 0.116 0.000 2.307 220 V HA -0.049 4.072 4.120 0.001 0.000 0.245 220 V C 0.903 177.138 176.094 0.234 0.000 1.045 220 V CA 1.166 63.563 62.300 0.162 0.000 1.024 220 V CB -0.553 31.353 31.823 0.139 0.000 0.651 220 V HN 0.859 nan 8.190 nan 0.000 0.449 221 E N 0.095 120.380 120.200 0.142 0.000 2.349 221 E HA 0.245 4.596 4.350 0.001 0.000 0.290 221 E C -1.842 174.753 176.600 -0.008 0.000 0.901 221 E CA -0.483 55.942 56.400 0.041 0.000 0.800 221 E CB 1.680 31.388 29.700 0.013 0.000 1.303 221 E HN 0.350 nan 8.360 nan 0.000 0.397 222 D N 5.531 125.910 120.400 -0.036 0.000 2.264 222 D HA 0.185 4.826 4.640 0.001 0.000 0.250 222 D C -1.268 174.995 176.300 -0.063 0.000 1.113 222 D CA -1.992 51.986 54.000 -0.037 0.000 0.871 222 D CB 1.505 42.287 40.800 -0.030 0.000 1.167 222 D HN 0.182 nan 8.370 nan 0.000 0.447 223 P HA -0.135 nan 4.420 nan 0.000 0.215 223 P C 0.212 177.486 177.300 -0.044 0.000 1.153 223 P CA 0.784 63.857 63.100 -0.045 0.000 0.853 223 P CB 0.300 31.980 31.700 -0.032 0.000 0.788 224 V N -0.802 119.071 119.914 -0.069 0.000 2.624 224 V HA 0.346 4.467 4.120 0.001 0.000 0.294 224 V C -1.487 174.541 176.094 -0.110 0.000 1.077 224 V CA -0.414 61.836 62.300 -0.084 0.000 0.905 224 V CB 1.774 33.565 31.823 -0.053 0.000 1.025 224 V HN -0.069 nan 8.190 nan 0.000 0.440 225 T N 5.305 119.759 114.554 -0.166 0.000 2.801 225 T HA 0.411 4.762 4.350 0.001 0.000 0.306 225 T C 1.267 175.801 174.700 -0.278 0.000 1.020 225 T CA 0.221 62.215 62.100 -0.177 0.000 0.948 225 T CB 1.304 70.048 68.868 -0.207 0.000 0.962 225 T HN 1.023 nan 8.240 nan 0.000 0.465 226 G N 2.511 111.205 108.800 -0.176 0.000 2.450 226 G HA2 -0.201 3.760 3.960 0.001 0.000 0.220 226 G HA3 -0.201 3.760 3.960 0.001 0.000 0.220 226 G C 1.393 176.171 174.900 -0.203 0.000 1.130 226 G CA 0.241 45.218 45.100 -0.205 0.000 0.760 226 G HN 0.544 nan 8.290 nan 0.000 0.557 227 N N 0.665 119.264 118.700 -0.167 0.000 2.515 227 N HA 0.168 4.909 4.740 0.001 0.000 0.191 227 N C 1.746 177.093 175.510 -0.272 0.000 1.182 227 N CA 0.707 53.661 53.050 -0.160 0.000 0.879 227 N CB 0.465 38.922 38.487 -0.050 0.000 0.984 227 N HN 0.394 nan 8.380 nan 0.000 0.453 228 A N 0.286 122.835 122.820 -0.451 0.000 1.988 228 A HA 0.144 4.465 4.320 0.001 0.000 0.201 228 A C 1.867 178.959 177.584 -0.820 0.000 1.410 228 A CA 0.239 51.797 52.037 -0.799 0.000 0.832 228 A CB -0.106 18.096 19.000 -1.329 0.000 0.981 228 A HN 0.123 nan 8.150 nan 0.000 0.492 229 N N 0.706 119.013 118.700 -0.655 0.000 2.270 229 N HA 0.014 4.755 4.740 0.001 0.000 0.181 229 N C 1.727 177.086 175.510 -0.252 0.000 1.016 229 N CA 1.225 54.037 53.050 -0.396 0.000 0.870 229 N CB -0.199 38.100 38.487 -0.313 0.000 0.979 229 N HN 0.444 nan 8.380 nan 0.000 0.431 230 G N 1.939 110.598 108.800 -0.235 0.000 2.453 230 G HA2 -0.121 3.840 3.960 0.001 0.000 0.215 230 G HA3 -0.121 3.840 3.960 0.001 0.000 0.215 230 G C -1.530 173.299 174.900 -0.117 0.000 1.201 230 G CA 0.293 45.302 45.100 -0.151 0.000 0.784 230 G HN 0.293 nan 8.290 nan 0.000 0.545 234 A N 0.148 123.084 122.820 0.192 0.000 1.902 234 A HA 0.063 4.384 4.320 0.001 0.000 0.217 234 A C 2.021 179.921 177.584 0.526 0.000 1.181 234 A CA 1.942 54.142 52.037 0.272 0.000 0.623 234 A CB -0.761 18.336 19.000 0.161 0.000 0.818 234 A HN 0.653 nan 8.150 nan 0.000 0.443 235 W N 0.201 121.756 121.300 0.426 0.000 2.358 235 W HA -0.152 4.509 4.660 0.001 0.000 0.303 235 W C 1.595 178.311 176.519 0.329 0.000 1.208 235 W CA 1.546 59.200 57.345 0.515 0.000 1.274 235 W CB -0.184 29.572 29.460 0.494 0.000 1.138 235 W HN 0.244 nan 8.180 nan 0.000 0.515 236 L N -0.038 121.497 121.223 0.520 0.000 2.042 236 L HA -0.203 4.138 4.340 0.001 0.000 0.210 236 L C 2.336 179.284 176.870 0.129 0.000 1.076 236 L CA 1.534 56.567 54.840 0.322 0.000 0.749 236 L CB -1.664 40.585 42.059 0.317 0.000 0.893 236 L HN -0.064 nan 8.230 nan 0.000 0.432 237 V N -1.459 118.530 119.914 0.126 0.000 2.323 237 V HA -0.277 3.844 4.120 0.001 0.000 0.244 237 V C 2.503 178.574 176.094 -0.039 0.000 1.041 237 V CA 1.603 63.936 62.300 0.056 0.000 1.025 237 V CB -0.750 31.079 31.823 0.011 0.000 0.656 237 V HN 0.513 nan 8.190 nan 0.000 0.451 238 H N 0.019 118.960 119.070 -0.215 0.000 2.390 238 H HA -0.176 4.381 4.556 0.001 0.000 0.298 238 H C 1.883 176.775 175.328 -0.727 0.000 1.106 238 H CA 1.978 57.702 56.048 -0.540 0.000 1.297 238 H CB -0.056 29.098 29.762 -1.013 0.000 1.375 238 H HN 0.519 nan 8.280 nan 0.000 0.509 239 H N -0.649 118.081 119.070 -0.567 0.000 2.505 239 H HA 0.151 4.708 4.556 0.001 0.000 0.286 239 H C 0.471 175.600 175.328 -0.332 0.000 1.072 239 H CA 0.295 55.984 56.048 -0.598 0.000 1.141 239 H CB -0.376 28.872 29.762 -0.857 0.000 1.550 239 H HN 0.522 nan 8.280 nan 0.000 0.547 240 N N 0.980 119.604 118.700 -0.127 0.000 2.696 240 N HA -0.203 4.538 4.740 0.001 0.000 0.249 240 N C 0.840 176.346 175.510 -0.006 0.000 1.090 240 N CA 0.094 53.128 53.050 -0.027 0.000 0.716 240 N CB -0.482 37.974 38.487 -0.053 0.000 1.020 240 N HN 0.025 nan 8.380 nan 0.000 0.548 241 V N -0.858 119.064 119.914 0.013 0.000 2.515 241 V HA -0.069 4.052 4.120 0.001 0.000 0.250 241 V C 0.905 177.054 176.094 0.092 0.000 1.058 241 V CA 1.327 63.662 62.300 0.059 0.000 1.064 241 V CB -0.139 31.767 31.823 0.138 0.000 0.675 241 V HN 0.258 nan 8.190 nan 0.000 0.461 242 L N 1.186 122.476 121.223 0.112 0.000 2.365 242 L HA 0.572 4.913 4.340 0.001 0.000 0.273 242 L C -2.482 174.440 176.870 0.087 0.000 1.000 242 L CA -2.281 52.625 54.840 0.111 0.000 0.819 242 L CB 1.975 44.124 42.059 0.149 0.000 1.284 242 L HN -0.033 nan 8.230 nan 0.000 0.418 243 P HA 0.300 nan 4.420 nan 0.000 0.280 243 P C -1.544 175.751 177.300 -0.008 0.000 1.244 243 P CA -0.089 62.972 63.100 -0.066 0.000 0.784 243 P CB 0.684 32.352 31.700 -0.053 0.000 0.913 244 H N -0.757 118.323 119.070 0.017 0.000 2.717 244 H HA 0.516 5.073 4.556 0.001 0.000 0.366 244 H C -0.453 174.881 175.328 0.011 0.000 1.132 244 H CA -0.773 55.285 56.048 0.017 0.000 1.180 244 H CB 1.010 30.783 29.762 0.019 0.000 1.678 244 H HN 0.080 nan 8.280 nan 0.000 0.537 245 D N 2.245 122.719 120.400 0.122 0.000 2.735 245 D HA 0.119 4.760 4.640 0.001 0.000 0.267 245 D C 1.732 178.098 176.300 0.111 0.000 1.081 245 D CA 1.100 55.143 54.000 0.072 0.000 0.980 245 D CB -0.513 40.309 40.800 0.038 0.000 1.129 245 D HN 0.690 nan 8.370 nan 0.000 0.459 246 G N 0.850 109.706 108.800 0.094 0.000 2.467 246 G HA2 -0.067 3.894 3.960 0.001 0.000 0.243 246 G HA3 -0.067 3.894 3.960 0.001 0.000 0.243 246 G C 0.505 175.453 174.900 0.080 0.000 1.521 246 G CA -0.196 44.946 45.100 0.070 0.000 1.055 246 G HN 0.133 nan 8.290 nan 0.000 0.553 247 N N -0.185 118.536 118.700 0.035 0.000 2.380 247 N HA 0.256 4.997 4.740 0.001 0.000 0.255 247 N C -0.663 174.831 175.510 -0.027 0.000 1.158 247 N CA 0.070 53.122 53.050 0.004 0.000 0.878 247 N CB 1.424 39.913 38.487 0.002 0.000 1.138 247 N HN 0.202 nan 8.380 nan 0.000 0.509 248 V N 0.251 120.154 119.914 -0.018 0.000 3.120 248 V HA 0.491 4.612 4.120 0.001 0.000 0.303 248 V C -1.903 174.188 176.094 -0.006 0.000 1.238 248 V CA -0.893 61.390 62.300 -0.028 0.000 1.008 248 V CB 3.198 35.019 31.823 -0.003 0.000 1.064 248 V HN 0.040 nan 8.190 nan 0.000 0.434 249 L N 5.491 126.707 121.223 -0.012 0.000 2.406 249 L HA 0.693 5.034 4.340 0.001 0.000 0.272 249 L C -0.902 175.989 176.870 0.035 0.000 0.980 249 L CA -0.592 54.272 54.840 0.040 0.000 0.831 249 L CB 1.800 43.876 42.059 0.029 0.000 1.253 249 L HN 0.796 nan 8.230 nan 0.000 0.406 250 R N 4.028 124.556 120.500 0.047 0.000 2.445 250 R HA 0.736 5.077 4.340 0.001 0.000 0.308 250 R C -1.299 175.028 176.300 0.044 0.000 0.961 250 R CA -0.667 55.453 56.100 0.033 0.000 0.862 250 R CB 2.458 32.773 30.300 0.025 0.000 1.144 250 R HN 0.408 nan 8.270 nan 0.000 0.447 251 V N 2.858 122.791 119.914 0.032 0.000 2.638 251 V HA 0.322 4.442 4.120 0.001 0.000 0.306 251 V C -0.453 175.646 176.094 0.009 0.000 1.052 251 V CA -1.095 61.230 62.300 0.041 0.000 0.885 251 V CB 2.269 34.124 31.823 0.053 0.000 0.999 251 V HN 0.650 nan 8.190 nan 0.000 0.424 252 K N 2.892 123.304 120.400 0.020 0.000 2.268 252 K HA 0.527 4.848 4.320 0.001 0.000 0.276 252 K C 0.388 176.947 176.600 -0.068 0.000 1.080 252 K CA -0.216 56.039 56.287 -0.053 0.000 0.910 252 K CB 1.576 34.060 32.500 -0.026 0.000 1.163 252 K HN 0.937 nan 8.250 nan 0.000 0.465 253 G N 3.248 111.969 108.800 -0.132 0.000 2.350 253 G HA2 0.160 4.120 3.960 0.001 0.000 0.306 253 G HA3 0.160 4.120 3.960 0.001 0.000 0.306 253 G C -0.666 174.139 174.900 -0.159 0.000 1.094 253 G CA -0.360 44.697 45.100 -0.072 0.000 0.953 253 G HN 0.574 nan 8.290 nan 0.000 0.420 254 H N 0.646 119.724 119.070 0.013 0.000 2.505 254 H HA 0.619 5.175 4.556 0.001 0.000 0.351 254 H C 0.287 175.626 175.328 0.019 0.000 1.151 254 H CA 0.012 56.065 56.048 0.009 0.000 1.339 254 H CB 1.494 31.267 29.762 0.019 0.000 1.483 254 H HN 0.560 nan 8.280 nan 0.000 0.558 255 Q N 0.230 120.095 119.800 0.109 0.000 2.594 255 Q HA 0.390 4.731 4.340 0.001 0.000 0.278 255 Q C -0.344 175.681 176.000 0.043 0.000 0.961 255 Q CA 0.113 55.958 55.803 0.071 0.000 0.844 255 Q CB 1.444 30.223 28.738 0.068 0.000 1.475 255 Q HN 0.971 nan 8.270 nan 0.000 0.389 256 G N 2.226 111.038 108.800 0.020 0.000 2.141 256 G HA2 -0.284 3.676 3.960 0.001 0.000 0.231 256 G HA3 -0.284 3.676 3.960 0.001 0.000 0.231 256 G C 0.492 175.410 174.900 0.029 0.000 0.984 256 G CA 0.571 45.679 45.100 0.013 0.000 0.660 256 G HN 0.631 nan 8.290 nan 0.000 0.525 257 R N 0.507 121.028 120.500 0.035 0.000 2.062 257 R HA 0.182 4.522 4.340 0.001 0.000 0.231 257 R C 3.006 179.326 176.300 0.033 0.000 1.136 257 R CA 2.178 58.301 56.100 0.038 0.000 0.948 257 R CB -0.455 29.866 30.300 0.034 0.000 0.845 257 R HN 0.740 nan 8.270 nan 0.000 0.430 258 A N 0.588 123.426 122.820 0.030 0.000 2.024 258 A HA -0.118 4.203 4.320 0.001 0.000 0.220 258 A C 1.801 179.410 177.584 0.042 0.000 1.164 258 A CA 0.983 53.044 52.037 0.040 0.000 0.643 258 A CB -0.251 18.782 19.000 0.054 0.000 0.806 258 A HN 0.277 nan 8.150 nan 0.000 0.451 259 L N -1.320 119.924 121.223 0.035 0.000 2.492 259 L HA 0.198 4.538 4.340 0.001 0.000 0.223 259 L C 1.779 178.675 176.870 0.042 0.000 1.132 259 L CA 1.147 56.009 54.840 0.038 0.000 0.850 259 L CB -1.078 40.996 42.059 0.025 0.000 0.966 259 L HN 0.668 nan 8.230 nan 0.000 0.454 260 G N 0.508 109.334 108.800 0.043 0.000 2.160 260 G HA2 -0.326 3.635 3.960 0.001 0.000 0.251 260 G HA3 -0.326 3.635 3.960 0.001 0.000 0.251 260 G C 0.769 175.707 174.900 0.062 0.000 1.008 260 G CA 0.161 45.291 45.100 0.049 0.000 0.724 260 G HN 0.399 nan 8.290 nan 0.000 0.514 261 R N 0.488 121.022 120.500 0.057 0.000 2.795 261 R HA 0.225 4.565 4.340 0.001 0.000 0.320 261 R C -0.775 175.559 176.300 0.056 0.000 1.223 261 R CA -0.612 55.525 56.100 0.062 0.000 1.305 261 R CB 0.359 30.689 30.300 0.051 0.000 1.318 261 R HN 0.369 nan 8.270 nan 0.000 0.636 262 D N 0.627 121.066 120.400 0.064 0.000 2.525 262 D HA 0.225 4.865 4.640 0.001 0.000 0.235 262 D C 0.794 177.137 176.300 0.072 0.000 1.137 262 D CA 1.132 55.175 54.000 0.072 0.000 0.868 262 D CB 0.914 41.764 40.800 0.083 0.000 1.180 262 D HN 0.399 nan 8.370 nan 0.000 0.465 266 E N 5.619 125.771 120.200 -0.079 0.000 2.105 266 E HA 0.336 4.687 4.350 0.001 0.000 0.285 266 E C -1.021 175.549 176.600 -0.051 0.000 1.055 266 E CA -0.266 56.102 56.400 -0.054 0.000 0.843 266 E CB 1.608 31.299 29.700 -0.014 0.000 1.067 266 E HN 0.305 nan 8.360 nan 0.000 0.398 267 V N 4.424 124.304 119.914 -0.057 0.000 2.350 267 V HA 0.272 4.393 4.120 0.001 0.000 0.276 267 V C 0.425 176.507 176.094 -0.021 0.000 1.028 267 V CA -0.623 61.648 62.300 -0.048 0.000 0.860 267 V CB 1.206 32.995 31.823 -0.057 0.000 0.990 267 V HN 0.678 nan 8.190 nan 0.000 0.453 268 T N 2.136 116.678 114.554 -0.020 0.000 2.809 268 T HA 0.716 5.067 4.350 0.001 0.000 0.284 268 T C -0.752 173.939 174.700 -0.015 0.000 0.992 268 T CA -0.653 61.440 62.100 -0.012 0.000 0.957 268 T CB 1.386 70.246 68.868 -0.013 0.000 0.942 268 T HN 0.252 nan 8.240 nan 0.000 0.439 269 V N 3.668 123.575 119.914 -0.012 0.000 2.398 269 V HA 0.589 4.709 4.120 0.001 0.000 0.286 269 V C 0.881 176.954 176.094 -0.036 0.000 1.026 269 V CA -0.807 61.481 62.300 -0.019 0.000 0.868 269 V CB 1.473 33.291 31.823 -0.008 0.000 0.982 269 V HN 1.103 nan 8.190 nan 0.000 0.443 270 T N 6.141 120.675 114.554 -0.033 0.000 2.780 270 T HA 0.640 4.991 4.350 0.001 0.000 0.294 270 T C -0.476 174.192 174.700 -0.053 0.000 0.949 270 T CA -0.221 61.856 62.100 -0.038 0.000 1.074 270 T CB -0.033 68.821 68.868 -0.023 0.000 0.910 270 T HN 0.420 nan 8.240 nan 0.000 0.501 271 I N 4.354 124.875 120.570 -0.081 0.000 2.460 271 I HA 0.607 4.778 4.170 0.001 0.000 0.298 271 I C 0.318 176.401 176.117 -0.056 0.000 0.989 271 I CA -1.083 60.154 61.300 -0.106 0.000 1.173 271 I CB 1.865 39.714 38.000 -0.252 0.000 1.338 271 I HN 0.578 nan 8.210 nan 0.000 0.456 272 R N 4.442 124.920 120.500 -0.037 0.000 2.548 272 R HA 0.230 4.570 4.340 0.001 0.000 0.280 272 R C -1.235 175.063 176.300 -0.003 0.000 1.061 272 R CA -0.383 55.709 56.100 -0.012 0.000 0.915 272 R CB 1.174 31.471 30.300 -0.006 0.000 1.210 272 R HN 0.762 nan 8.270 nan 0.000 0.442 273 D N 2.846 123.250 120.400 0.007 0.000 2.837 273 D HA -0.241 4.400 4.640 0.001 0.000 0.230 273 D C -0.252 176.057 176.300 0.015 0.000 1.152 273 D CA 1.611 55.618 54.000 0.012 0.000 0.736 273 D CB -0.995 39.811 40.800 0.010 0.000 1.084 273 D HN 0.881 nan 8.370 nan 0.000 0.429 274 N N -0.718 117.994 118.700 0.020 0.000 2.741 274 N HA -0.229 4.512 4.740 0.001 0.000 0.250 274 N C -0.936 174.573 175.510 -0.002 0.000 1.115 274 N CA 1.298 54.368 53.050 0.033 0.000 0.724 274 N CB -0.120 38.406 38.487 0.065 0.000 1.090 274 N HN 0.413 nan 8.380 nan 0.000 0.558 275 Q N -0.410 119.385 119.800 -0.009 0.000 2.413 275 Q HA 0.516 4.857 4.340 0.001 0.000 0.276 275 Q C -2.617 173.390 176.000 0.013 0.000 1.099 275 Q CA -1.585 54.232 55.803 0.023 0.000 0.814 275 Q CB 1.935 30.700 28.738 0.044 0.000 1.379 275 Q HN 0.152 nan 8.270 nan 0.000 0.436 276 P HA 0.084 nan 4.420 nan 0.000 0.274 276 P C 0.222 177.544 177.300 0.037 0.000 1.470 276 P CA 0.187 63.319 63.100 0.053 0.000 1.001 276 P CB 0.600 32.384 31.700 0.141 0.000 1.332 277 E N 4.730 124.934 120.200 0.006 0.000 2.023 277 E HA -0.161 4.190 4.350 0.001 0.000 0.196 277 E C 0.252 176.848 176.600 -0.007 0.000 1.003 277 E CA 1.283 57.683 56.400 0.001 0.000 0.809 277 E CB 0.214 29.910 29.700 -0.006 0.000 0.755 277 E HN 0.487 nan 8.360 nan 0.000 0.449 278 K N -1.309 119.084 120.400 -0.011 0.000 2.556 278 K HA 0.511 4.832 4.320 0.001 0.000 0.274 278 K C -1.419 175.168 176.600 -0.020 0.000 0.966 278 K CA -0.906 55.371 56.287 -0.017 0.000 0.865 278 K CB 2.295 34.788 32.500 -0.012 0.000 1.444 278 K HN -0.118 nan 8.250 nan 0.000 0.433 279 V N 1.166 121.063 119.914 -0.027 0.000 2.495 279 V HA 0.473 4.594 4.120 0.001 0.000 0.298 279 V C -0.747 175.326 176.094 -0.035 0.000 1.031 279 V CA -0.535 61.746 62.300 -0.032 0.000 0.871 279 V CB 1.868 33.664 31.823 -0.045 0.000 0.988 279 V HN 0.896 nan 8.190 nan 0.000 0.432 280 T N 5.940 120.473 114.554 -0.035 0.000 2.824 280 T HA 0.687 5.037 4.350 0.001 0.000 0.282 280 T C -0.387 174.291 174.700 -0.037 0.000 0.993 280 T CA -0.229 61.847 62.100 -0.039 0.000 0.967 280 T CB 1.151 69.995 68.868 -0.040 0.000 0.960 280 T HN 0.638 nan 8.240 nan 0.000 0.441 281 I N -0.104 120.448 120.570 -0.031 0.000 2.530 281 I HA 0.892 5.063 4.170 0.001 0.000 0.297 281 I C -0.347 175.798 176.117 0.048 0.000 1.011 281 I CA -0.626 60.667 61.300 -0.012 0.000 1.107 281 I CB 2.115 40.100 38.000 -0.024 0.000 1.285 281 I HN 0.392 nan 8.210 nan 0.000 0.436 282 S N 2.297 118.046 115.700 0.082 0.000 2.595 282 S HA 0.986 5.456 4.470 0.001 0.000 0.281 282 S C -0.276 174.474 174.600 0.250 0.000 1.117 282 S CA -0.553 57.723 58.200 0.127 0.000 0.873 282 S CB 2.092 65.323 63.200 0.051 0.000 1.108 282 S HN 1.213 nan 8.310 nan 0.000 0.477 283 G N -0.013 108.922 108.800 0.225 0.000 2.495 283 G HA2 0.582 4.543 3.960 0.001 0.000 0.294 283 G HA3 0.582 4.543 3.960 0.001 0.000 0.294 283 G C -1.161 173.772 174.900 0.055 0.000 1.397 283 G CA -0.263 44.989 45.100 0.253 0.000 0.790 283 G HN 0.709 nan 8.290 nan 0.000 0.486 284 T N -1.701 112.855 114.554 0.004 0.000 2.762 284 T HA 0.941 5.292 4.350 0.001 0.000 0.272 284 T C -0.358 174.164 174.700 -0.298 0.000 0.982 284 T CA 0.588 62.644 62.100 -0.073 0.000 1.013 284 T CB 1.511 70.383 68.868 0.007 0.000 1.309 284 T HN 2.142 nan 8.240 nan 0.000 0.572 285 A N -0.042 122.424 122.820 -0.590 0.000 2.564 285 A HA 0.754 5.075 4.320 0.001 0.000 0.291 285 A C -1.589 175.514 177.584 -0.801 0.000 1.102 285 A CA -0.474 51.125 52.037 -0.731 0.000 0.660 285 A CB 1.263 19.744 19.000 -0.864 0.000 1.283 285 A HN 1.205 nan 8.150 nan 0.000 0.430 286 V N 1.106 120.752 119.914 -0.446 0.000 2.668 286 V HA 0.581 4.701 4.120 0.001 0.000 0.304 286 V C -1.247 174.801 176.094 -0.076 0.000 1.071 286 V CA -0.597 61.589 62.300 -0.190 0.000 0.894 286 V CB 1.417 33.173 31.823 -0.112 0.000 1.008 286 V HN 0.763 nan 8.190 nan 0.000 0.425 287 I N 7.224 127.853 120.570 0.099 0.000 2.396 287 I HA 0.150 4.321 4.170 0.001 0.000 0.289 287 I C 0.633 176.748 176.117 -0.003 0.000 1.056 287 I CA -0.221 61.150 61.300 0.119 0.000 1.365 287 I CB 1.449 39.632 38.000 0.304 0.000 1.407 287 I HN 0.589 nan 8.210 nan 0.000 0.509 288 L N 7.763 128.904 121.223 -0.137 0.000 2.162 288 L HA 0.177 4.518 4.340 0.001 0.000 0.205 288 L C 0.009 176.873 176.870 -0.011 0.000 1.086 288 L CA 1.280 56.007 54.840 -0.188 0.000 0.778 288 L CB -0.464 41.359 42.059 -0.393 0.000 0.928 288 L HN 0.680 nan 8.230 nan 0.000 0.446 289 F N -3.388 116.517 119.950 -0.074 0.000 2.829 289 F HA 0.510 5.038 4.527 0.001 0.000 0.319 289 F C -0.855 174.815 175.800 -0.215 0.000 1.153 289 F CA -1.837 56.057 58.000 -0.178 0.000 0.912 289 F CB 0.558 39.431 39.000 -0.213 0.000 1.292 289 F HN 0.069 nan 8.300 nan 0.000 0.447 290 H N 0.249 119.231 119.070 -0.147 0.000 3.012 290 H HA 1.006 5.563 4.556 0.001 0.000 0.367 290 H C -1.683 173.472 175.328 -0.289 0.000 1.211 290 H CA -0.829 54.889 56.048 -0.549 0.000 1.139 290 H CB 1.648 30.388 29.762 -1.704 0.000 1.838 290 H HN 1.492 nan 8.280 nan 0.000 0.550 291 A N 1.218 123.943 122.820 -0.158 0.000 2.612 291 A HA 0.446 4.767 4.320 0.001 0.000 0.293 291 A C -1.207 176.291 177.584 -0.143 0.000 1.075 291 A CA -0.859 51.091 52.037 -0.144 0.000 0.680 291 A CB 1.582 20.464 19.000 -0.196 0.000 1.279 291 A HN 0.879 nan 8.150 nan 0.000 0.411 292 E N 0.904 121.064 120.200 -0.067 0.000 2.289 292 E HA 0.260 4.611 4.350 0.001 0.000 0.278 292 E C -0.966 175.628 176.600 -0.011 0.000 1.032 292 E CA -0.400 55.998 56.400 -0.003 0.000 0.854 292 E CB 0.454 30.178 29.700 0.039 0.000 1.046 292 E HN 0.502 nan 8.360 nan 0.000 0.409 293 W N 2.465 123.748 121.300 -0.027 0.000 2.257 293 W HA 0.095 4.756 4.660 0.002 0.000 0.337 293 W C 1.012 177.524 176.519 -0.012 0.000 1.321 293 W CA 0.160 57.496 57.345 -0.015 0.000 1.267 293 W CB 0.602 30.052 29.460 -0.017 0.000 1.187 293 W HN 0.656 nan 8.180 nan 0.000 0.565 294 A N 4.475 127.417 122.820 0.202 0.000 2.275 294 A HA 0.210 4.531 4.320 0.001 0.000 0.212 294 A C 0.388 178.049 177.584 0.127 0.000 1.201 294 A CA 0.213 52.320 52.037 0.117 0.000 0.843 294 A CB -0.775 18.259 19.000 0.055 0.000 0.873 294 A HN 0.533 nan 8.150 nan 0.000 0.492 295 I N -3.534 117.149 120.570 0.189 0.000 2.740 295 I HA 0.679 4.850 4.170 0.001 0.000 0.303 295 I C -0.363 175.793 176.117 0.066 0.000 1.044 295 I CA -1.183 60.187 61.300 0.117 0.000 1.064 295 I CB 1.402 39.475 38.000 0.122 0.000 1.249 295 I HN -0.122 nan 8.210 nan 0.000 0.433 296 E N 3.789 123.998 120.200 0.015 0.000 2.413 296 E HA 0.346 4.697 4.350 0.001 0.000 0.263 296 E C -1.337 175.213 176.600 -0.083 0.000 1.015 296 E CA 0.179 56.563 56.400 -0.026 0.000 0.916 296 E CB 0.707 30.391 29.700 -0.026 0.000 0.947 296 E HN 0.557 nan 8.360 nan 0.000 0.440 297 L N 4.181 125.329 121.223 -0.124 0.000 2.377 297 L HA 0.747 5.088 4.340 0.001 0.000 0.270 297 L C 0.151 176.931 176.870 -0.150 0.000 0.991 297 L CA -0.406 54.318 54.840 -0.192 0.000 0.851 297 L CB 1.331 43.203 42.059 -0.311 0.000 1.218 297 L HN 0.723 nan 8.230 nan 0.000 0.420 298 G N 1.501 110.222 108.800 -0.131 0.000 2.350 298 G HA2 0.389 4.350 3.960 0.001 0.000 0.304 298 G HA3 0.389 4.350 3.960 0.001 0.000 0.304 298 G C -1.367 173.481 174.900 -0.087 0.000 1.421 298 G CA -0.013 45.021 45.100 -0.110 0.000 0.934 298 G HN 0.634 nan 8.290 nan 0.000 0.632 299 S N 0.000 115.654 115.700 -0.076 0.000 2.498 299 S HA 0.000 4.471 4.470 0.001 0.000 0.327 299 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 299 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 299 S HN 0.000 nan 8.310 nan 0.000 0.517