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 1x96_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHEEF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.358 176.300 0.097 0.000 1.140 0 M CA 0.000 55.321 55.300 0.034 0.000 0.988 0 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 1 A N 0.774 123.621 122.820 0.046 0.000 2.498 1 A HA 0.522 4.858 4.320 0.027 0.000 0.239 1 A C 0.667 178.293 177.584 0.069 0.000 1.068 1 A CA 0.137 52.192 52.037 0.030 0.000 0.766 1 A CB -0.057 18.944 19.000 0.003 0.000 1.003 1 A HN 0.824 nan 8.150 nan 0.000 0.497 2 S N 1.234 116.935 115.700 0.002 0.000 2.527 2 S HA 0.054 4.540 4.470 0.027 0.000 0.222 2 S C 0.799 175.419 174.600 0.032 0.000 0.985 2 S CA 0.650 58.854 58.200 0.007 0.000 0.921 2 S CB -0.064 63.015 63.200 -0.201 0.000 0.772 2 S HN 0.707 nan 8.310 nan 0.000 0.529 3 R N 0.062 120.562 120.500 0.000 0.000 2.807 3 R HA 0.636 4.993 4.340 0.027 0.000 0.276 3 R C -1.190 175.089 176.300 -0.035 0.000 0.979 3 R CA -0.627 55.457 56.100 -0.027 0.000 0.928 3 R CB 1.981 32.261 30.300 -0.034 0.000 1.191 3 R HN 0.137 nan 8.270 nan 0.000 0.471 4 I N 2.026 122.557 120.570 -0.065 0.000 2.530 4 I HA 0.286 4.473 4.170 0.027 0.000 0.297 4 I C -1.013 175.066 176.117 -0.063 0.000 1.011 4 I CA -1.276 59.987 61.300 -0.060 0.000 1.107 4 I CB 1.641 39.601 38.000 -0.067 0.000 1.285 4 I HN 0.441 nan 8.210 nan 0.000 0.436 5 L N 7.884 129.083 121.223 -0.040 0.000 2.331 5 L HA 0.419 4.776 4.340 0.027 0.000 0.278 5 L C -0.892 175.965 176.870 -0.022 0.000 1.106 5 L CA 0.185 55.010 54.840 -0.025 0.000 0.824 5 L CB 0.712 42.762 42.059 -0.015 0.000 1.142 5 L HN 0.497 nan 8.230 nan 0.000 0.443 6 L N 4.272 125.491 121.223 -0.007 0.000 2.416 6 L HA 0.336 4.693 4.340 0.027 0.000 0.262 6 L C 1.369 178.248 176.870 0.015 0.000 1.093 6 L CA -0.275 54.569 54.840 0.007 0.000 0.801 6 L CB 0.727 42.809 42.059 0.040 0.000 1.191 6 L HN 0.791 nan 8.230 nan 0.000 0.459 7 N N 0.104 118.816 118.700 0.020 0.000 2.571 7 N HA -0.142 4.615 4.740 0.027 0.000 0.189 7 N C 0.615 176.149 175.510 0.039 0.000 1.154 7 N CA 0.332 53.398 53.050 0.026 0.000 0.907 7 N CB -0.157 38.345 38.487 0.025 0.000 0.977 7 N HN 0.694 nan 8.380 nan 0.000 0.449 8 N N 0.054 118.774 118.700 0.034 0.000 2.280 8 N HA 0.084 4.840 4.740 0.027 0.000 0.192 8 N C 1.140 176.656 175.510 0.009 0.000 1.109 8 N CA 0.635 53.695 53.050 0.017 0.000 0.855 8 N CB 0.200 38.678 38.487 -0.016 0.000 0.974 8 N HN 0.351 nan 8.380 nan 0.000 0.482 9 G N -1.016 107.795 108.800 0.017 0.000 2.176 9 G HA2 -0.172 3.804 3.960 0.027 0.000 0.253 9 G HA3 -0.172 3.804 3.960 0.027 0.000 0.253 9 G C 0.196 175.108 174.900 0.020 0.000 0.979 9 G CA 0.224 45.331 45.100 0.013 0.000 0.641 9 G HN 0.824 nan 8.290 nan 0.000 0.530 10 A N -0.188 122.656 122.820 0.040 0.000 2.282 10 A HA 0.790 5.127 4.320 0.027 0.000 0.319 10 A C 0.259 177.890 177.584 0.078 0.000 1.121 10 A CA -0.212 51.870 52.037 0.076 0.000 0.836 10 A CB 0.768 19.845 19.000 0.129 0.000 1.146 10 A HN 0.328 nan 8.150 nan 0.000 0.494 11 K N 0.637 121.088 120.400 0.084 0.000 2.159 11 K HA 0.501 4.837 4.320 0.027 0.000 0.266 11 K C -0.826 175.742 176.600 -0.053 0.000 0.975 11 K CA -0.090 56.206 56.287 0.016 0.000 0.865 11 K CB 1.842 34.349 32.500 0.012 0.000 1.087 11 K HN 0.754 nan 8.250 nan 0.000 0.446 12 M N 4.382 123.820 119.600 -0.269 0.000 2.243 12 M HA 0.362 4.858 4.480 0.027 0.000 0.324 12 M C -2.553 173.493 176.300 -0.423 0.000 1.031 12 M CA -2.112 52.731 55.300 -0.761 0.000 0.949 12 M CB 1.683 33.727 32.600 -0.926 0.000 1.615 12 M HN 0.213 nan 8.290 nan 0.000 0.430 13 P HA 0.048 nan 4.420 nan 0.000 0.267 13 P C 0.490 177.831 177.300 0.069 0.000 1.205 13 P CA 0.059 63.147 63.100 -0.021 0.000 0.765 13 P CB 0.154 31.936 31.700 0.138 0.000 0.828 14 I N 0.669 121.292 120.570 0.089 0.000 3.111 14 I HA 0.072 4.258 4.170 0.027 0.000 0.272 14 I C 0.215 176.404 176.117 0.121 0.000 1.268 14 I CA 0.971 62.318 61.300 0.079 0.000 1.467 14 I CB -0.078 37.942 38.000 0.032 0.000 1.087 14 I HN 0.086 nan 8.210 nan 0.000 0.467 15 L N 2.225 123.561 121.223 0.189 0.000 2.325 15 L HA 0.846 5.202 4.340 0.027 0.000 0.281 15 L C -0.060 176.928 176.870 0.197 0.000 1.004 15 L CA -0.400 54.526 54.840 0.143 0.000 0.823 15 L CB 1.150 43.255 42.059 0.076 0.000 1.236 15 L HN 0.143 nan 8.230 nan 0.000 0.415 16 G N 3.653 112.457 108.800 0.007 0.000 2.630 16 G HA2 0.554 4.530 3.960 0.027 0.000 0.296 16 G HA3 0.554 4.530 3.960 0.027 0.000 0.296 16 G C -1.876 173.106 174.900 0.136 0.000 1.285 16 G CA -0.743 44.233 45.100 -0.206 0.000 0.958 16 G HN 0.589 nan 8.290 nan 0.000 0.479 17 L N 1.376 122.668 121.223 0.114 0.000 2.264 17 L HA 0.695 5.052 4.340 0.027 0.000 0.289 17 L C 0.808 177.685 176.870 0.013 0.000 1.044 17 L CA -0.251 54.593 54.840 0.005 0.000 0.807 17 L CB 0.842 42.748 42.059 -0.254 0.000 1.192 17 L HN 0.619 nan 8.230 nan 0.000 0.425 18 G N 2.005 110.834 108.800 0.049 0.000 2.503 18 G HA2 0.419 4.396 3.960 0.027 0.000 0.257 18 G HA3 0.419 4.396 3.960 0.027 0.000 0.257 18 G C 0.414 175.348 174.900 0.057 0.000 1.214 18 G CA 0.292 45.443 45.100 0.085 0.000 0.839 18 G HN 0.808 nan 8.290 nan 0.000 0.559 19 T N -2.721 111.891 114.554 0.095 0.000 3.087 19 T HA 0.058 4.424 4.350 0.027 0.000 0.283 19 T C 0.118 174.781 174.700 -0.060 0.000 0.956 19 T CA -0.537 61.603 62.100 0.066 0.000 0.894 19 T CB -0.092 68.873 68.868 0.160 0.000 1.160 19 T HN 0.445 nan 8.240 nan 0.000 0.532 20 W N 3.908 124.871 121.300 -0.561 0.000 2.308 20 W HA 0.424 5.103 4.660 0.031 0.000 0.324 20 W C 0.525 176.804 176.519 -0.400 0.000 1.387 20 W CA -0.348 56.417 57.345 -0.967 0.000 1.250 20 W CB 0.008 28.853 29.460 -1.026 0.000 1.257 20 W HN 0.437 nan 8.180 nan 0.000 0.554 21 K N 2.118 122.238 120.400 -0.467 0.000 3.548 21 K HA -0.183 4.154 4.320 0.027 0.000 0.296 21 K C 0.244 176.698 176.600 -0.244 0.000 1.324 21 K CA 0.976 56.976 56.287 -0.478 0.000 0.976 21 K CB -1.878 30.163 32.500 -0.764 0.000 1.294 21 K HN 0.357 nan 8.250 nan 0.000 0.464 22 S N 2.420 118.031 115.700 -0.149 0.000 2.465 22 S HA 0.204 4.690 4.470 0.027 0.000 0.280 22 S C -2.173 172.399 174.600 -0.047 0.000 1.232 22 S CA -0.820 57.329 58.200 -0.085 0.000 1.066 22 S CB 0.595 63.767 63.200 -0.046 0.000 0.929 22 S HN -0.002 nan 8.310 nan 0.000 0.494 23 P HA 0.084 nan 4.420 nan 0.000 0.266 23 P C -1.728 175.569 177.300 -0.006 0.000 1.195 23 P CA -1.201 61.883 63.100 -0.027 0.000 0.768 23 P CB 0.154 31.833 31.700 -0.035 0.000 0.838 24 P HA -0.138 nan 4.420 nan 0.000 0.218 24 P C 1.284 178.589 177.300 0.009 0.000 1.148 24 P CA 1.720 64.832 63.100 0.020 0.000 0.822 24 P CB -0.336 31.381 31.700 0.028 0.000 0.784 25 G N -0.934 107.866 108.800 0.001 0.000 2.920 25 G HA2 -0.105 3.871 3.960 0.027 0.000 0.208 25 G HA3 -0.105 3.871 3.960 0.027 0.000 0.208 25 G C 1.479 176.374 174.900 -0.008 0.000 1.159 25 G CA 0.141 45.240 45.100 -0.002 0.000 0.784 25 G HN 0.274 nan 8.290 nan 0.000 0.535 26 Q N -0.845 118.947 119.800 -0.013 0.000 2.280 26 Q HA 0.184 4.541 4.340 0.027 0.000 0.244 26 Q C 2.150 178.137 176.000 -0.022 0.000 0.847 26 Q CA -0.027 55.764 55.803 -0.020 0.000 0.945 26 Q CB 0.839 29.560 28.738 -0.028 0.000 1.115 26 Q HN 0.315 nan 8.270 nan 0.000 0.513 27 V N 0.642 120.547 119.914 -0.014 0.000 2.719 27 V HA -0.146 3.990 4.120 0.027 0.000 0.252 27 V C 1.843 177.928 176.094 -0.014 0.000 1.065 27 V CA 1.939 64.231 62.300 -0.014 0.000 1.086 27 V CB -0.060 31.767 31.823 0.006 0.000 0.700 27 V HN 0.331 nan 8.190 nan 0.000 0.467 28 T N 0.083 114.633 114.554 -0.008 0.000 2.708 28 T HA -0.244 4.122 4.350 0.027 0.000 0.266 28 T C 1.740 176.428 174.700 -0.020 0.000 1.037 28 T CA 2.074 64.168 62.100 -0.010 0.000 1.146 28 T CB -0.225 68.640 68.868 -0.004 0.000 0.865 28 T HN 0.743 nan 8.240 nan 0.000 0.435 29 E N 1.034 121.221 120.200 -0.021 0.000 2.077 29 E HA -0.116 4.250 4.350 0.027 0.000 0.193 29 E C 2.383 178.959 176.600 -0.040 0.000 0.989 29 E CA 1.015 57.399 56.400 -0.026 0.000 0.800 29 E CB -0.256 29.431 29.700 -0.022 0.000 0.746 29 E HN 0.462 nan 8.360 nan 0.000 0.452 30 A N 0.642 123.433 122.820 -0.048 0.000 1.883 30 A HA -0.148 4.189 4.320 0.027 0.000 0.217 30 A C 2.417 179.938 177.584 -0.105 0.000 1.186 30 A CA 1.641 53.633 52.037 -0.075 0.000 0.624 30 A CB -0.711 18.244 19.000 -0.075 0.000 0.822 30 A HN 0.243 nan 8.150 nan 0.000 0.444 31 V N 0.013 119.878 119.914 -0.081 0.000 2.453 31 V HA -0.225 3.912 4.120 0.027 0.000 0.247 31 V C 2.421 178.472 176.094 -0.072 0.000 1.048 31 V CA 2.158 64.406 62.300 -0.086 0.000 1.049 31 V CB -0.629 31.169 31.823 -0.042 0.000 0.672 31 V HN 0.518 nan 8.190 nan 0.000 0.457 32 K N -0.190 120.180 120.400 -0.049 0.000 2.026 32 K HA -0.143 4.194 4.320 0.027 0.000 0.208 32 K C 2.115 178.689 176.600 -0.044 0.000 1.048 32 K CA 1.481 57.746 56.287 -0.037 0.000 0.929 32 K CB -0.426 32.058 32.500 -0.026 0.000 0.713 32 K HN 0.322 nan 8.250 nan 0.000 0.439 33 V N 1.425 121.307 119.914 -0.053 0.000 2.295 33 V HA -0.270 3.867 4.120 0.027 0.000 0.246 33 V C 2.384 178.437 176.094 -0.067 0.000 1.049 33 V CA 2.010 64.281 62.300 -0.048 0.000 1.024 33 V CB -0.707 31.089 31.823 -0.044 0.000 0.648 33 V HN 0.370 nan 8.190 nan 0.000 0.447 34 A N 0.038 122.767 122.820 -0.150 0.000 1.892 34 A HA -0.237 4.099 4.320 0.027 0.000 0.218 34 A C 2.172 179.728 177.584 -0.046 0.000 1.188 34 A CA 2.287 54.174 52.037 -0.250 0.000 0.631 34 A CB -0.624 18.005 19.000 -0.619 0.000 0.822 34 A HN 0.520 nan 8.150 nan 0.000 0.447 35 I N -0.275 120.266 120.570 -0.048 0.000 2.315 35 I HA -0.217 3.969 4.170 0.027 0.000 0.248 35 I C 1.746 177.844 176.117 -0.030 0.000 1.117 35 I CA 1.326 62.618 61.300 -0.013 0.000 1.404 35 I CB -0.464 37.533 38.000 -0.006 0.000 1.071 35 I HN 0.240 nan 8.210 nan 0.000 0.419 36 D N 0.482 120.864 120.400 -0.029 0.000 2.149 36 D HA -0.133 4.523 4.640 0.027 0.000 0.198 36 D C 1.994 178.271 176.300 -0.038 0.000 0.990 36 D CA 1.534 55.519 54.000 -0.026 0.000 0.839 36 D CB -0.106 40.684 40.800 -0.016 0.000 0.948 36 D HN 0.367 nan 8.370 nan 0.000 0.460 37 V N -3.833 116.051 119.914 -0.050 0.000 3.596 37 V HA 0.606 4.743 4.120 0.027 0.000 0.289 37 V C 1.259 177.171 176.094 -0.303 0.000 1.336 37 V CA 0.677 62.932 62.300 -0.076 0.000 1.137 37 V CB 0.370 32.198 31.823 0.009 0.000 0.966 37 V HN 0.220 nan 8.190 nan 0.000 0.428 38 G N -1.073 107.496 108.800 -0.385 0.000 2.367 38 G HA2 -0.184 3.792 3.960 0.027 0.000 0.181 38 G HA3 -0.184 3.792 3.960 0.027 0.000 0.181 38 G C -0.253 174.206 174.900 -0.735 0.000 1.000 38 G CA -0.158 44.573 45.100 -0.615 0.000 0.693 38 G HN 0.473 nan 8.290 nan 0.000 0.480 39 Y N 1.292 121.144 120.300 -0.747 0.000 2.497 39 Y HA 0.556 5.122 4.550 0.027 0.000 0.334 39 Y C 1.721 177.596 175.900 -0.040 0.000 1.199 39 Y CA 0.022 57.954 58.100 -0.279 0.000 1.425 39 Y CB 0.666 39.051 38.460 -0.126 0.000 1.291 39 Y HN -0.004 nan 8.280 nan 0.000 0.562 40 R N 1.225 121.881 120.500 0.261 0.000 2.549 40 R HA 0.084 4.441 4.340 0.027 0.000 0.344 40 R C -0.681 175.821 176.300 0.336 0.000 0.979 40 R CA -0.077 56.162 56.100 0.231 0.000 1.140 40 R CB 0.153 30.563 30.300 0.184 0.000 1.377 40 R HN 0.799 nan 8.270 nan 0.000 0.541 41 H N 0.399 119.625 119.070 0.261 0.000 2.782 41 H HA 0.414 4.986 4.556 0.027 0.000 0.347 41 H C -1.093 174.389 175.328 0.255 0.000 1.038 41 H CA -0.688 55.529 56.048 0.281 0.000 1.255 41 H CB 1.415 31.321 29.762 0.239 0.000 1.623 41 H HN -0.182 nan 8.280 nan 0.000 0.525 42 I N 4.227 125.057 120.570 0.433 0.000 2.436 42 I HA 0.125 4.311 4.170 0.027 0.000 0.289 42 I C -0.413 175.884 176.117 0.299 0.000 1.010 42 I CA -0.555 60.884 61.300 0.232 0.000 1.098 42 I CB 1.431 39.519 38.000 0.146 0.000 1.266 42 I HN 0.727 nan 8.210 nan 0.000 0.434 43 D N 5.102 125.621 120.400 0.200 0.000 2.232 43 D HA 0.554 5.210 4.640 0.027 0.000 0.242 43 D C -0.839 175.607 176.300 0.242 0.000 1.093 43 D CA 0.127 54.271 54.000 0.241 0.000 0.845 43 D CB 1.048 41.972 40.800 0.208 0.000 1.124 43 D HN 0.532 nan 8.370 nan 0.000 0.467 44 C N 2.701 122.121 119.300 0.200 0.000 2.973 44 C HA 1.045 5.521 4.460 0.027 0.000 0.329 44 C C -0.491 174.460 174.990 -0.065 0.000 1.327 44 C CA -0.608 58.515 59.018 0.175 0.000 1.632 44 C CB 1.019 28.829 27.740 0.118 0.000 2.098 44 C HN 0.804 nan 8.230 nan 0.000 0.469 45 A N -0.827 121.817 122.820 -0.295 0.000 2.577 45 A HA 0.584 4.921 4.320 0.027 0.000 0.297 45 A C -0.090 177.323 177.584 -0.285 0.000 1.060 45 A CA -0.242 51.489 52.037 -0.509 0.000 0.697 45 A CB 0.212 18.491 19.000 -1.201 0.000 1.281 45 A HN 1.086 nan 8.150 nan 0.000 0.402 46 H N 1.477 120.445 119.070 -0.170 0.000 2.387 46 H HA -0.110 4.462 4.556 0.027 0.000 0.299 46 H C 1.562 176.763 175.328 -0.212 0.000 1.099 46 H CA 3.077 59.062 56.048 -0.104 0.000 1.315 46 H CB 0.321 30.055 29.762 -0.047 0.000 1.380 46 H HN 0.468 nan 8.280 nan 0.000 0.513 47 V N 0.211 119.808 119.914 -0.528 0.000 3.078 47 V HA -0.189 3.947 4.120 0.027 0.000 0.265 47 V C 1.148 177.089 176.094 -0.254 0.000 1.122 47 V CA 1.212 62.965 62.300 -0.911 0.000 1.141 47 V CB -0.798 30.169 31.823 -1.427 0.000 0.735 47 V HN 0.504 nan 8.190 nan 0.000 0.498 48 Y N 0.261 120.507 120.300 -0.089 0.000 2.561 48 Y HA 0.122 4.690 4.550 0.029 0.000 0.291 48 Y C 1.759 177.698 175.900 0.066 0.000 1.141 48 Y CA -0.219 57.933 58.100 0.088 0.000 1.303 48 Y CB -0.870 37.692 38.460 0.170 0.000 1.015 48 Y HN 0.456 nan 8.280 nan 0.000 0.547 49 Q N 0.303 120.176 119.800 0.121 0.000 2.494 49 Q HA -0.252 4.105 4.340 0.027 0.000 0.266 49 Q C -0.204 175.861 176.000 0.109 0.000 1.053 49 Q CA 0.777 56.635 55.803 0.091 0.000 1.029 49 Q CB -1.990 26.826 28.738 0.130 0.000 1.423 49 Q HN 0.697 nan 8.270 nan 0.000 0.516 50 N N -2.077 116.702 118.700 0.132 0.000 2.232 50 N HA 0.089 4.845 4.740 0.027 0.000 0.240 50 N C 0.470 176.042 175.510 0.104 0.000 1.307 50 N CA -0.097 53.020 53.050 0.111 0.000 0.859 50 N CB 0.302 38.859 38.487 0.117 0.000 1.260 50 N HN 0.195 nan 8.380 nan 0.000 0.501 51 E N 0.430 120.693 120.200 0.105 0.000 2.153 51 E HA -0.158 4.208 4.350 0.027 0.000 0.194 51 E C 0.970 177.609 176.600 0.066 0.000 0.988 51 E CA 0.806 57.260 56.400 0.090 0.000 0.811 51 E CB -0.035 29.723 29.700 0.097 0.000 0.746 51 E HN 0.347 nan 8.360 nan 0.000 0.466 52 N N 1.283 120.022 118.700 0.064 0.000 2.104 52 N HA -0.192 4.565 4.740 0.027 0.000 0.190 52 N C 1.454 176.984 175.510 0.034 0.000 1.024 52 N CA 1.435 54.512 53.050 0.045 0.000 0.853 52 N CB 0.079 38.594 38.487 0.047 0.000 1.008 52 N HN 0.062 nan 8.380 nan 0.000 0.424 53 E N -0.758 119.465 120.200 0.039 0.000 2.152 53 E HA -0.020 4.346 4.350 0.027 0.000 0.192 53 E C 2.030 178.645 176.600 0.024 0.000 0.983 53 E CA 0.505 56.922 56.400 0.028 0.000 0.818 53 E CB -0.097 29.621 29.700 0.030 0.000 0.758 53 E HN 0.110 nan 8.360 nan 0.000 0.467 54 V N 0.541 120.476 119.914 0.036 0.000 2.343 54 V HA -0.220 3.916 4.120 0.027 0.000 0.247 54 V C 2.265 178.370 176.094 0.017 0.000 1.051 54 V CA 2.051 64.370 62.300 0.031 0.000 1.036 54 V CB -1.067 30.789 31.823 0.055 0.000 0.654 54 V HN 0.452 nan 8.190 nan 0.000 0.451 55 G N -0.292 108.518 108.800 0.016 0.000 2.442 55 G HA2 -0.208 3.768 3.960 0.027 0.000 0.219 55 G HA3 -0.208 3.768 3.960 0.027 0.000 0.219 55 G C 1.664 176.561 174.900 -0.004 0.000 1.141 55 G CA 1.178 46.278 45.100 0.000 0.000 0.763 55 G HN 0.389 nan 8.290 nan 0.000 0.554 56 V N 1.473 121.388 119.914 0.002 0.000 2.332 56 V HA -0.184 3.952 4.120 0.027 0.000 0.248 56 V C 3.296 179.387 176.094 -0.005 0.000 1.055 56 V CA 2.101 64.400 62.300 -0.001 0.000 1.038 56 V CB -0.842 30.983 31.823 0.003 0.000 0.651 56 V HN 0.494 nan 8.190 nan 0.000 0.450 57 A N -0.124 122.694 122.820 -0.004 0.000 1.873 57 A HA -0.140 4.197 4.320 0.027 0.000 0.215 57 A C 2.173 179.751 177.584 -0.010 0.000 1.186 57 A CA 1.804 53.836 52.037 -0.009 0.000 0.616 57 A CB -0.514 18.479 19.000 -0.012 0.000 0.823 57 A HN 0.492 nan 8.150 nan 0.000 0.442 58 I N -0.610 119.954 120.570 -0.010 0.000 2.163 58 I HA -0.301 3.886 4.170 0.027 0.000 0.243 58 I C 2.771 178.877 176.117 -0.018 0.000 1.085 58 I CA 1.895 63.187 61.300 -0.014 0.000 1.347 58 I CB -0.272 37.716 38.000 -0.020 0.000 1.044 58 I HN 0.428 nan 8.210 nan 0.000 0.408 59 Q N 1.161 120.949 119.800 -0.019 0.000 2.119 59 Q HA -0.243 4.114 4.340 0.027 0.000 0.201 59 Q C 2.074 178.065 176.000 -0.014 0.000 0.972 59 Q CA 1.678 57.470 55.803 -0.020 0.000 0.847 59 Q CB -0.302 28.425 28.738 -0.019 0.000 0.903 59 Q HN 0.415 nan 8.270 nan 0.000 0.433 60 E N -0.326 119.867 120.200 -0.011 0.000 2.110 60 E HA -0.202 4.165 4.350 0.027 0.000 0.193 60 E C 1.294 177.889 176.600 -0.008 0.000 0.988 60 E CA 1.086 57.481 56.400 -0.008 0.000 0.804 60 E CB 0.171 29.866 29.700 -0.008 0.000 0.745 60 E HN 0.216 nan 8.360 nan 0.000 0.458 61 K N 0.246 120.641 120.400 -0.008 0.000 2.186 61 K HA 0.019 4.356 4.320 0.027 0.000 0.202 61 K C 2.343 178.940 176.600 -0.005 0.000 1.052 61 K CA 0.247 56.531 56.287 -0.006 0.000 0.965 61 K CB -0.178 32.318 32.500 -0.006 0.000 0.746 61 K HN 0.235 nan 8.250 nan 0.000 0.457 62 L N 0.311 121.529 121.223 -0.008 0.000 2.056 62 L HA -0.072 4.285 4.340 0.027 0.000 0.207 62 L C 2.772 179.639 176.870 -0.006 0.000 1.078 62 L CA 1.118 55.954 54.840 -0.008 0.000 0.749 62 L CB -0.326 41.724 42.059 -0.015 0.000 0.901 62 L HN 0.123 nan 8.230 nan 0.000 0.433 63 R N 0.402 120.898 120.500 -0.007 0.000 2.075 63 R HA -0.155 4.201 4.340 0.027 0.000 0.232 63 R C 1.929 178.227 176.300 -0.003 0.000 1.126 63 R CA 1.356 57.453 56.100 -0.005 0.000 0.963 63 R CB -0.004 30.292 30.300 -0.006 0.000 0.858 63 R HN 0.398 nan 8.270 nan 0.000 0.435 64 E N 0.326 120.523 120.200 -0.003 0.000 2.478 64 E HA -0.119 4.247 4.350 0.027 0.000 0.198 64 E C -0.154 176.445 176.600 -0.001 0.000 1.046 64 E CA 0.180 56.579 56.400 -0.002 0.000 0.870 64 E CB 0.226 29.924 29.700 -0.003 0.000 0.818 64 E HN 0.299 nan 8.360 nan 0.000 0.527 65 Q N -1.043 118.756 119.800 -0.000 0.000 2.481 65 Q HA -0.213 4.144 4.340 0.027 0.000 0.272 65 Q C 0.926 176.927 176.000 0.003 0.000 1.157 65 Q CA 0.197 56.001 55.803 0.002 0.000 0.935 65 Q CB -1.832 26.908 28.738 0.002 0.000 1.338 65 Q HN 0.190 nan 8.270 nan 0.000 0.494 66 V N -1.118 118.797 119.914 0.001 0.000 2.515 66 V HA -0.112 4.024 4.120 0.027 0.000 0.250 66 V C 1.058 177.155 176.094 0.005 0.000 1.058 66 V CA 1.760 64.061 62.300 0.001 0.000 1.064 66 V CB 0.031 31.853 31.823 -0.002 0.000 0.675 66 V HN 0.430 nan 8.190 nan 0.000 0.461 67 V N -3.705 116.214 119.914 0.007 0.000 3.147 67 V HA 0.564 4.701 4.120 0.027 0.000 0.306 67 V C -0.949 175.154 176.094 0.014 0.000 1.209 67 V CA -1.507 60.801 62.300 0.014 0.000 1.023 67 V CB 2.140 33.975 31.823 0.020 0.000 1.059 67 V HN 0.075 nan 8.190 nan 0.000 0.435 68 K N 0.574 120.986 120.400 0.021 0.000 2.098 68 K HA 0.513 4.850 4.320 0.027 0.000 0.258 68 K C 0.743 177.361 176.600 0.029 0.000 0.973 68 K CA -0.859 55.442 56.287 0.023 0.000 0.898 68 K CB 1.793 34.309 32.500 0.027 0.000 1.057 68 K HN 0.762 nan 8.250 nan 0.000 0.447 69 R N 2.352 122.868 120.500 0.026 0.000 2.105 69 R HA -0.196 4.161 4.340 0.027 0.000 0.239 69 R C 1.577 177.918 176.300 0.069 0.000 1.135 69 R CA 2.249 58.362 56.100 0.021 0.000 0.967 69 R CB -0.216 30.093 30.300 0.015 0.000 0.861 69 R HN 0.819 nan 8.270 nan 0.000 0.442 70 E N -0.241 120.013 120.200 0.090 0.000 2.265 70 E HA -0.194 4.172 4.350 0.027 0.000 0.196 70 E C 1.099 177.759 176.600 0.099 0.000 0.996 70 E CA 1.422 57.886 56.400 0.107 0.000 0.832 70 E CB -0.141 29.603 29.700 0.073 0.000 0.756 70 E HN 0.554 nan 8.360 nan 0.000 0.491 71 E N 0.498 120.746 120.200 0.081 0.000 2.442 71 E HA 0.141 4.507 4.350 0.027 0.000 0.195 71 E C 0.299 176.969 176.600 0.117 0.000 1.030 71 E CA -0.083 56.369 56.400 0.087 0.000 0.869 71 E CB 0.308 30.045 29.700 0.062 0.000 0.857 71 E HN 0.266 nan 8.360 nan 0.000 0.505 72 L N 0.733 122.019 121.223 0.105 0.000 2.357 72 L HA 0.330 4.687 4.340 0.027 0.000 0.273 72 L C -0.568 176.399 176.870 0.162 0.000 1.080 72 L CA -0.656 54.259 54.840 0.124 0.000 0.803 72 L CB 0.796 42.888 42.059 0.054 0.000 1.174 72 L HN -0.024 nan 8.230 nan 0.000 0.443 73 F N 4.042 124.028 119.950 0.061 0.000 2.532 73 F HA 0.464 5.007 4.527 0.027 0.000 0.365 73 F C -0.579 175.245 175.800 0.041 0.000 1.112 73 F CA -0.654 57.358 58.000 0.020 0.000 1.082 73 F CB 0.641 39.615 39.000 -0.043 0.000 1.319 73 F HN 0.080 nan 8.300 nan 0.000 0.457 74 I N 6.565 127.077 120.570 -0.097 0.000 2.336 74 I HA 0.410 4.597 4.170 0.027 0.000 0.292 74 I C -0.438 175.666 176.117 -0.022 0.000 0.991 74 I CA -0.928 60.378 61.300 0.010 0.000 1.227 74 I CB 1.275 39.232 38.000 -0.072 0.000 1.366 74 I HN 0.113 nan 8.210 nan 0.000 0.466 75 V N 5.213 125.210 119.914 0.139 0.000 2.555 75 V HA 0.652 4.788 4.120 0.027 0.000 0.302 75 V C 0.150 176.320 176.094 0.126 0.000 1.038 75 V CA -0.328 62.061 62.300 0.147 0.000 0.887 75 V CB 1.877 33.863 31.823 0.270 0.000 0.991 75 V HN 0.909 nan 8.190 nan 0.000 0.434 76 S N 3.602 119.389 115.700 0.144 0.000 2.806 76 S HA 0.785 5.271 4.470 0.027 0.000 0.306 76 S C -1.526 173.120 174.600 0.078 0.000 1.167 76 S CA -0.820 57.460 58.200 0.134 0.000 0.847 76 S CB 2.066 65.371 63.200 0.175 0.000 1.216 76 S HN 0.723 nan 8.310 nan 0.000 0.532 77 K N 1.115 121.484 120.400 -0.053 0.000 2.501 77 K HA 0.432 4.769 4.320 0.027 0.000 0.252 77 K C -1.701 174.764 176.600 -0.224 0.000 0.934 77 K CA -0.767 55.322 56.287 -0.330 0.000 0.797 77 K CB 1.951 34.189 32.500 -0.438 0.000 1.270 77 K HN 0.442 nan 8.250 nan 0.000 0.431 78 L N 3.528 124.467 121.223 -0.472 0.000 2.369 78 L HA 0.203 4.559 4.340 0.027 0.000 0.279 78 L C -0.242 176.746 176.870 0.195 0.000 1.108 78 L CA 0.012 54.771 54.840 -0.135 0.000 0.852 78 L CB 0.184 42.071 42.059 -0.286 0.000 1.169 78 L HN 0.644 nan 8.230 nan 0.000 0.452 79 W N 5.882 127.277 121.300 0.158 0.000 2.161 79 W HA 0.082 4.764 4.660 0.038 0.000 0.344 79 W C 0.894 177.475 176.519 0.103 0.000 1.262 79 W CA -0.891 56.530 57.345 0.125 0.000 1.270 79 W CB 1.268 30.773 29.460 0.075 0.000 1.126 79 W HN 0.678 nan 8.180 nan 0.000 0.598 80 C N 1.478 119.775 119.300 -1.672 0.000 2.403 80 C HA -0.223 4.254 4.460 0.027 0.000 0.282 80 C C 2.457 176.820 174.990 -1.044 0.000 1.297 80 C CA 1.951 59.926 59.018 -1.737 0.000 1.785 80 C CB -1.832 24.076 27.740 -3.054 0.000 1.963 80 C HN 0.738 nan 8.230 nan 0.000 0.507 81 T N -3.518 110.675 114.554 -0.602 0.000 3.194 81 T HA 0.044 4.410 4.350 0.027 0.000 0.251 81 T C 0.504 174.951 174.700 -0.422 0.000 1.132 81 T CA 0.604 62.506 62.100 -0.330 0.000 1.028 81 T CB -0.512 68.273 68.868 -0.137 0.000 0.976 81 T HN 0.623 nan 8.240 nan 0.000 0.535 82 Y N -0.324 120.011 120.300 0.058 0.000 2.706 82 Y HA 0.409 4.975 4.550 0.027 0.000 0.255 82 Y C 1.659 177.660 175.900 0.168 0.000 1.163 82 Y CA -1.307 56.868 58.100 0.124 0.000 1.174 82 Y CB -0.352 38.191 38.460 0.138 0.000 1.200 82 Y HN 0.420 nan 8.280 nan 0.000 0.544 83 H N -0.468 118.619 119.070 0.028 0.000 2.546 83 H HA -0.021 4.544 4.556 0.014 0.000 0.277 83 H C 0.248 175.605 175.328 0.050 0.000 1.004 83 H CA 0.079 56.141 56.048 0.023 0.000 1.231 83 H CB 0.459 30.205 29.762 -0.028 0.000 1.382 83 H HN 0.273 nan 8.280 nan 0.000 0.580 84 E N 1.493 121.795 120.200 0.170 0.000 2.413 84 E HA -0.074 4.293 4.350 0.027 0.000 0.263 84 E C 1.432 178.090 176.600 0.096 0.000 1.015 84 E CA -0.003 56.465 56.400 0.113 0.000 0.916 84 E CB 0.774 30.530 29.700 0.094 0.000 0.947 84 E HN 0.312 nan 8.360 nan 0.000 0.440 85 K N 2.567 123.008 120.400 0.070 0.000 2.059 85 K HA -0.193 4.144 4.320 0.027 0.000 0.212 85 K C 1.466 178.096 176.600 0.050 0.000 1.050 85 K CA 1.852 58.169 56.287 0.050 0.000 0.927 85 K CB -0.374 32.149 32.500 0.038 0.000 0.714 85 K HN 0.587 nan 8.250 nan 0.000 0.447 86 G N 0.705 109.538 108.800 0.055 0.000 2.848 86 G HA2 0.013 3.989 3.960 0.027 0.000 0.208 86 G HA3 0.013 3.989 3.960 0.027 0.000 0.208 86 G C 1.284 176.227 174.900 0.072 0.000 1.152 86 G CA 0.064 45.195 45.100 0.052 0.000 0.789 86 G HN 0.267 nan 8.290 nan 0.000 0.531 87 L N -0.318 120.967 121.223 0.104 0.000 2.609 87 L HA 0.146 4.502 4.340 0.027 0.000 0.230 87 L C 2.481 179.437 176.870 0.143 0.000 1.087 87 L CA -0.056 54.880 54.840 0.160 0.000 0.874 87 L CB 0.294 42.504 42.059 0.251 0.000 1.114 87 L HN 0.010 nan 8.230 nan 0.000 0.488 88 V N 0.650 120.627 119.914 0.106 0.000 2.343 88 V HA -0.294 3.842 4.120 0.027 0.000 0.247 88 V C 2.542 178.655 176.094 0.031 0.000 1.051 88 V CA 1.922 64.274 62.300 0.086 0.000 1.036 88 V CB -0.418 31.442 31.823 0.062 0.000 0.654 88 V HN 0.416 nan 8.190 nan 0.000 0.451 89 K N 0.226 120.628 120.400 0.003 0.000 2.057 89 K HA -0.134 4.202 4.320 0.027 0.000 0.207 89 K C 2.142 178.702 176.600 -0.066 0.000 1.049 89 K CA 1.588 57.850 56.287 -0.042 0.000 0.931 89 K CB -0.540 31.939 32.500 -0.035 0.000 0.714 89 K HN 0.495 nan 8.250 nan 0.000 0.440 90 G N 0.234 109.012 108.800 -0.038 0.000 2.422 90 G HA2 -0.209 3.768 3.960 0.027 0.000 0.218 90 G HA3 -0.209 3.768 3.960 0.027 0.000 0.218 90 G C 1.529 176.345 174.900 -0.140 0.000 1.140 90 G CA 0.786 45.851 45.100 -0.059 0.000 0.775 90 G HN 0.420 nan 8.290 nan 0.000 0.545 91 A N -0.024 122.680 122.820 -0.192 0.000 1.902 91 A HA -0.110 4.226 4.320 0.027 0.000 0.217 91 A C 2.571 179.996 177.584 -0.265 0.000 1.181 91 A CA 1.771 53.561 52.037 -0.411 0.000 0.623 91 A CB -1.198 17.488 19.000 -0.523 0.000 0.818 91 A HN 0.494 nan 8.150 nan 0.000 0.443 92 C N -1.147 118.036 119.300 -0.195 0.000 2.429 92 C HA -0.102 4.374 4.460 0.027 0.000 0.277 92 C C 2.792 177.597 174.990 -0.309 0.000 1.262 92 C CA 1.782 60.558 59.018 -0.404 0.000 1.733 92 C CB -1.005 26.420 27.740 -0.525 0.000 2.010 92 C HN 0.689 nan 8.230 nan 0.000 0.483 93 Q N 1.214 120.888 119.800 -0.210 0.000 2.167 93 Q HA -0.148 4.208 4.340 0.027 0.000 0.202 93 Q C 2.123 178.044 176.000 -0.131 0.000 0.970 93 Q CA 2.009 57.720 55.803 -0.154 0.000 0.855 93 Q CB -0.357 28.317 28.738 -0.107 0.000 0.911 93 Q HN 0.664 nan 8.270 nan 0.000 0.438 94 K N -0.768 119.543 120.400 -0.149 0.000 2.026 94 K HA -0.063 4.273 4.320 0.027 0.000 0.208 94 K C 1.930 178.476 176.600 -0.090 0.000 1.048 94 K CA 2.130 58.346 56.287 -0.119 0.000 0.929 94 K CB -0.895 31.497 32.500 -0.180 0.000 0.713 94 K HN 0.217 nan 8.250 nan 0.000 0.439 95 T N 1.289 115.767 114.554 -0.126 0.000 2.746 95 T HA -0.065 4.301 4.350 0.027 0.000 0.267 95 T C 1.684 176.336 174.700 -0.080 0.000 1.039 95 T CA 1.559 63.622 62.100 -0.062 0.000 1.142 95 T CB -0.217 68.616 68.868 -0.059 0.000 0.866 95 T HN 0.139 nan 8.240 nan 0.000 0.444 96 L N 0.584 121.725 121.223 -0.136 0.000 2.042 96 L HA -0.122 4.235 4.340 0.027 0.000 0.210 96 L C 2.872 179.691 176.870 -0.084 0.000 1.076 96 L CA 1.057 55.821 54.840 -0.127 0.000 0.749 96 L CB -0.547 41.423 42.059 -0.147 0.000 0.893 96 L HN 0.225 nan 8.230 nan 0.000 0.432 97 S N -0.456 115.204 115.700 -0.067 0.000 2.368 97 S HA -0.183 4.304 4.470 0.027 0.000 0.225 97 S C 1.547 176.134 174.600 -0.022 0.000 1.030 97 S CA 1.384 59.560 58.200 -0.041 0.000 0.999 97 S CB -0.260 62.921 63.200 -0.031 0.000 0.844 97 S HN 0.436 nan 8.310 nan 0.000 0.459 98 D N 1.387 121.783 120.400 -0.007 0.000 2.144 98 D HA -0.010 4.646 4.640 0.027 0.000 0.199 98 D C 1.661 177.964 176.300 0.005 0.000 0.984 98 D CA 0.781 54.791 54.000 0.017 0.000 0.834 98 D CB -0.271 40.562 40.800 0.054 0.000 0.955 98 D HN 0.318 nan 8.370 nan 0.000 0.465 99 L N -0.402 120.813 121.223 -0.014 0.000 2.552 99 L HA 0.003 4.359 4.340 0.027 0.000 0.227 99 L C 0.323 177.166 176.870 -0.045 0.000 1.146 99 L CA 0.086 54.910 54.840 -0.026 0.000 0.858 99 L CB -0.059 41.975 42.059 -0.042 0.000 0.969 99 L HN -0.075 nan 8.230 nan 0.000 0.451 100 K N 0.387 120.758 120.400 -0.047 0.000 3.161 100 K HA -0.129 4.207 4.320 0.027 0.000 0.270 100 K C -0.870 175.683 176.600 -0.078 0.000 1.115 100 K CA 0.601 56.858 56.287 -0.050 0.000 0.789 100 K CB -1.577 30.901 32.500 -0.037 0.000 1.256 100 K HN 0.203 nan 8.250 nan 0.000 0.492 101 L N -0.795 120.365 121.223 -0.106 0.000 2.319 101 L HA 0.427 4.783 4.340 0.027 0.000 0.267 101 L C 0.886 177.673 176.870 -0.138 0.000 1.011 101 L CA -1.001 53.741 54.840 -0.164 0.000 0.818 101 L CB 1.567 43.481 42.059 -0.242 0.000 1.316 101 L HN -0.034 nan 8.230 nan 0.000 0.432 102 D N -0.192 120.124 120.400 -0.140 0.000 2.367 102 D HA 0.089 4.746 4.640 0.027 0.000 0.207 102 D C -0.732 175.598 176.300 0.050 0.000 1.034 102 D CA 0.887 54.870 54.000 -0.027 0.000 0.861 102 D CB 0.590 41.419 40.800 0.050 0.000 0.943 102 D HN 0.429 nan 8.370 nan 0.000 0.515 103 Y N -1.800 118.431 120.300 -0.116 0.000 2.641 103 Y HA 0.491 5.057 4.550 0.026 0.000 0.333 103 Y C -1.756 174.044 175.900 -0.165 0.000 1.174 103 Y CA -1.366 56.646 58.100 -0.147 0.000 1.057 103 Y CB 0.577 38.952 38.460 -0.142 0.000 1.322 103 Y HN -0.360 nan 8.280 nan 0.000 0.457 104 L N 2.823 123.993 121.223 -0.088 0.000 2.334 104 L HA 0.386 4.743 4.340 0.027 0.000 0.275 104 L C 0.362 177.192 176.870 -0.067 0.000 1.036 104 L CA -0.680 54.063 54.840 -0.162 0.000 0.807 104 L CB 1.361 43.328 42.059 -0.153 0.000 1.231 104 L HN 0.832 nan 8.230 nan 0.000 0.438 105 D N 1.312 121.548 120.400 -0.273 0.000 2.183 105 D HA 0.010 4.666 4.640 0.027 0.000 0.203 105 D C -0.024 176.017 176.300 -0.432 0.000 0.969 105 D CA 1.410 55.097 54.000 -0.521 0.000 0.842 105 D CB 0.623 40.582 40.800 -1.402 0.000 0.957 105 D HN 0.096 nan 8.370 nan 0.000 0.484 106 L N -0.211 120.863 121.223 -0.249 0.000 2.526 106 L HA 0.337 4.693 4.340 0.027 0.000 0.263 106 L C -2.070 174.862 176.870 0.102 0.000 0.943 106 L CA -0.887 53.944 54.840 -0.015 0.000 0.859 106 L CB 2.220 44.366 42.059 0.146 0.000 1.313 106 L HN -0.237 nan 8.230 nan 0.000 0.406 107 Y N 4.972 125.232 120.300 -0.066 0.000 2.361 107 Y HA 0.743 5.308 4.550 0.026 0.000 0.337 107 Y C -1.490 174.380 175.900 -0.050 0.000 0.965 107 Y CA -1.078 56.980 58.100 -0.070 0.000 1.091 107 Y CB 1.568 39.969 38.460 -0.099 0.000 1.182 107 Y HN 0.574 nan 8.280 nan 0.000 0.450 108 L N 6.506 127.550 121.223 -0.299 0.000 2.334 108 L HA 0.542 4.898 4.340 0.027 0.000 0.276 108 L C -0.367 176.286 176.870 -0.363 0.000 1.014 108 L CA -1.080 53.609 54.840 -0.252 0.000 0.815 108 L CB 1.994 43.941 42.059 -0.187 0.000 1.268 108 L HN 0.515 nan 8.230 nan 0.000 0.428 109 I N 1.657 122.109 120.570 -0.198 0.000 2.505 109 I HA -0.054 4.133 4.170 0.027 0.000 0.287 109 I C 1.278 177.402 176.117 0.012 0.000 1.104 109 I CA 0.166 61.404 61.300 -0.105 0.000 1.387 109 I CB 0.483 38.489 38.000 0.010 0.000 1.404 109 I HN 0.725 nan 8.210 nan 0.000 0.528 110 H N 5.735 124.766 119.070 -0.065 0.000 2.357 110 H HA -0.042 4.530 4.556 0.026 0.000 0.301 110 H C -0.321 174.846 175.328 -0.268 0.000 1.082 110 H CA 1.074 57.065 56.048 -0.095 0.000 1.342 110 H CB 0.445 30.268 29.762 0.102 0.000 1.389 110 H HN 0.544 nan 8.280 nan 0.000 0.511 111 W N -1.359 119.982 121.300 0.068 0.000 3.083 111 W HA 0.261 4.934 4.660 0.022 0.000 0.333 111 W C -1.817 174.667 176.519 -0.058 0.000 1.217 111 W CA -2.113 55.188 57.345 -0.073 0.000 1.170 111 W CB 1.268 30.492 29.460 -0.392 0.000 1.437 111 W HN -0.172 nan 8.180 nan 0.000 0.557 112 P HA -0.050 nan 4.420 nan 0.000 0.233 112 P C 0.513 177.685 177.300 -0.214 0.000 1.167 112 P CA 1.019 63.843 63.100 -0.461 0.000 0.770 112 P CB -0.031 31.027 31.700 -1.070 0.000 0.837 113 T N -1.608 112.733 114.554 -0.354 0.000 2.729 113 T HA 0.558 4.924 4.350 0.027 0.000 0.296 113 T C 0.671 174.868 174.700 -0.838 0.000 0.928 113 T CA -0.737 60.937 62.100 -0.710 0.000 1.045 113 T CB 1.131 69.450 68.868 -0.915 0.000 0.902 113 T HN 0.000 nan 8.240 nan 0.000 0.500 114 G N 2.766 111.261 108.800 -0.509 0.000 2.395 114 G HA2 0.574 4.550 3.960 0.027 0.000 0.283 114 G HA3 0.574 4.550 3.960 0.027 0.000 0.283 114 G C -0.979 173.870 174.900 -0.086 0.000 1.178 114 G CA -0.617 44.065 45.100 -0.698 0.000 0.837 114 G HN 0.587 nan 8.290 nan 0.000 0.518 115 F N -0.055 119.669 119.950 -0.376 0.000 2.556 115 F HA 0.496 5.034 4.527 0.019 0.000 0.327 115 F C 0.692 176.403 175.800 -0.148 0.000 1.059 115 F CA -2.081 55.788 58.000 -0.218 0.000 0.953 115 F CB 1.779 40.613 39.000 -0.277 0.000 1.227 115 F HN 0.303 nan 8.300 nan 0.000 0.478 116 K N 2.980 123.448 120.400 0.112 0.000 2.491 116 K HA 0.055 4.391 4.320 0.027 0.000 0.279 116 K C -2.458 174.159 176.600 0.027 0.000 1.026 116 K CA -0.972 55.342 56.287 0.044 0.000 1.070 116 K CB 0.213 32.726 32.500 0.021 0.000 0.887 116 K HN 0.186 nan 8.250 nan 0.000 0.481 117 P HA 0.197 nan 4.420 nan 0.000 0.272 117 P C -0.318 176.974 177.300 -0.013 0.000 1.230 117 P CA -0.216 62.855 63.100 -0.049 0.000 0.788 117 P CB 1.062 32.741 31.700 -0.036 0.000 0.949 118 G N 0.299 109.086 108.800 -0.021 0.000 2.356 118 G HA2 -0.007 3.970 3.960 0.027 0.000 0.288 118 G HA3 -0.007 3.970 3.960 0.027 0.000 0.288 118 G C 0.071 174.989 174.900 0.031 0.000 1.302 118 G CA -0.613 44.496 45.100 0.016 0.000 0.887 118 G HN 0.282 nan 8.290 nan 0.000 0.521 119 K N -0.029 120.385 120.400 0.024 0.000 2.155 119 K HA 0.027 4.363 4.320 0.027 0.000 0.203 119 K C 0.643 177.196 176.600 -0.077 0.000 1.052 119 K CA 0.797 57.080 56.287 -0.005 0.000 0.948 119 K CB 0.030 32.519 32.500 -0.018 0.000 0.728 119 K HN 0.500 nan 8.250 nan 0.000 0.448 120 E N 0.602 120.792 120.200 -0.016 0.000 2.290 120 E HA 0.003 4.369 4.350 0.027 0.000 0.277 120 E C 0.234 176.948 176.600 0.190 0.000 1.035 120 E CA -0.395 56.009 56.400 0.006 0.000 0.873 120 E CB 0.481 30.218 29.700 0.063 0.000 1.029 120 E HN 0.020 nan 8.360 nan 0.000 0.419 121 F N 1.317 121.394 119.950 0.212 0.000 2.293 121 F HA -0.004 4.537 4.527 0.024 0.000 0.300 121 F C 0.771 176.797 175.800 0.378 0.000 1.086 121 F CA 0.601 58.781 58.000 0.301 0.000 1.375 121 F CB -0.006 39.025 39.000 0.053 0.000 1.045 121 F HN 0.356 nan 8.300 nan 0.000 0.516 122 F N 1.682 121.904 119.950 0.452 0.000 2.564 122 F HA 0.341 4.888 4.527 0.033 0.000 0.361 122 F C -2.346 173.472 175.800 0.030 0.000 1.161 122 F CA -2.823 55.302 58.000 0.208 0.000 1.198 122 F CB 0.514 39.600 39.000 0.144 0.000 1.424 122 F HN -0.282 nan 8.300 nan 0.000 0.517 123 P HA 0.221 nan 4.420 nan 0.000 0.276 123 P C -0.915 176.364 177.300 -0.035 0.000 1.253 123 P CA 0.125 63.244 63.100 0.032 0.000 0.766 123 P CB 1.107 32.822 31.700 0.024 0.000 0.845 124 L N 2.320 123.537 121.223 -0.010 0.000 2.319 124 L HA 0.595 4.951 4.340 0.027 0.000 0.267 124 L C 0.709 177.559 176.870 -0.034 0.000 1.011 124 L CA -1.180 53.638 54.840 -0.037 0.000 0.818 124 L CB 0.907 42.952 42.059 -0.024 0.000 1.316 124 L HN 0.215 nan 8.230 nan 0.000 0.432 125 D N -0.482 119.892 120.400 -0.044 0.000 2.469 125 D HA 0.057 4.713 4.640 0.027 0.000 0.278 125 D C 0.633 176.916 176.300 -0.027 0.000 1.231 125 D CA -0.525 53.454 54.000 -0.036 0.000 1.075 125 D CB 0.203 40.978 40.800 -0.042 0.000 1.121 125 D HN 0.649 nan 8.370 nan 0.000 0.571 126 E N -0.746 119.439 120.200 -0.024 0.000 2.516 126 E HA -0.039 4.328 4.350 0.027 0.000 0.199 126 E C 0.100 176.687 176.600 -0.021 0.000 1.069 126 E CA 0.337 56.725 56.400 -0.020 0.000 0.876 126 E CB -0.444 29.246 29.700 -0.018 0.000 0.843 126 E HN 0.336 nan 8.360 nan 0.000 0.530 127 S N -1.121 114.563 115.700 -0.026 0.000 2.911 127 S HA 0.430 4.917 4.470 0.027 0.000 0.261 127 S C 1.191 175.770 174.600 -0.035 0.000 1.021 127 S CA -0.162 58.021 58.200 -0.029 0.000 1.222 127 S CB 1.387 64.569 63.200 -0.030 0.000 1.171 127 S HN 0.458 nan 8.310 nan 0.000 0.669 128 G N 2.445 111.223 108.800 -0.037 0.000 2.258 128 G HA2 -0.260 3.716 3.960 0.027 0.000 0.233 128 G HA3 -0.260 3.716 3.960 0.027 0.000 0.233 128 G C 0.062 174.927 174.900 -0.059 0.000 1.006 128 G CA -0.073 45.001 45.100 -0.043 0.000 0.620 128 G HN 0.427 nan 8.290 nan 0.000 0.511 129 N N 0.361 119.022 118.700 -0.065 0.000 2.399 129 N HA 0.358 5.115 4.740 0.027 0.000 0.250 129 N C 0.478 175.924 175.510 -0.107 0.000 1.272 129 N CA 0.288 53.288 53.050 -0.084 0.000 0.928 129 N CB 1.353 39.791 38.487 -0.081 0.000 1.158 129 N HN 0.286 nan 8.380 nan 0.000 0.463 130 V N 2.019 121.841 119.914 -0.152 0.000 2.637 130 V HA 0.072 4.208 4.120 0.027 0.000 0.296 130 V C -0.126 175.843 176.094 -0.208 0.000 1.046 130 V CA -0.358 61.780 62.300 -0.270 0.000 1.066 130 V CB 1.067 32.554 31.823 -0.558 0.000 0.968 130 V HN 0.299 nan 8.190 nan 0.000 0.483 131 V N 10.319 130.120 119.914 -0.189 0.000 2.405 131 V HA 0.256 4.392 4.120 0.027 0.000 0.264 131 V C -1.955 174.095 176.094 -0.073 0.000 1.048 131 V CA -1.283 60.952 62.300 -0.108 0.000 0.966 131 V CB 0.782 32.566 31.823 -0.065 0.000 1.015 131 V HN 0.832 nan 8.190 nan 0.000 0.477 132 P HA 0.236 nan 4.420 nan 0.000 0.274 132 P C -0.301 177.015 177.300 0.028 0.000 1.246 132 P CA -0.261 62.847 63.100 0.015 0.000 0.795 132 P CB 0.626 32.179 31.700 -0.244 0.000 1.006 133 S N -1.086 114.660 115.700 0.077 0.000 2.608 133 S HA 0.281 4.767 4.470 0.027 0.000 0.291 133 S C 0.390 175.007 174.600 0.028 0.000 1.146 133 S CA -0.429 57.795 58.200 0.039 0.000 1.043 133 S CB 0.978 64.202 63.200 0.040 0.000 1.037 133 S HN 0.379 nan 8.310 nan 0.000 0.520 134 D N 1.415 121.826 120.400 0.018 0.000 2.325 134 D HA 0.077 4.733 4.640 0.027 0.000 0.234 134 D C 0.729 177.052 176.300 0.039 0.000 1.122 134 D CA 0.057 54.066 54.000 0.013 0.000 0.850 134 D CB -0.388 40.414 40.800 0.003 0.000 0.921 134 D HN 0.744 nan 8.370 nan 0.000 0.513 135 T N -1.264 113.330 114.554 0.066 0.000 2.930 135 T HA 0.213 4.579 4.350 0.027 0.000 0.306 135 T C 0.285 175.048 174.700 0.105 0.000 1.045 135 T CA -0.832 61.325 62.100 0.095 0.000 1.134 135 T CB 0.863 69.817 68.868 0.143 0.000 0.961 135 T HN 0.262 nan 8.240 nan 0.000 0.545 136 N N 1.672 120.429 118.700 0.095 0.000 2.471 136 N HA 0.474 5.231 4.740 0.027 0.000 0.288 136 N C 0.551 176.130 175.510 0.114 0.000 1.220 136 N CA -1.131 51.975 53.050 0.093 0.000 0.893 136 N CB 0.576 39.099 38.487 0.061 0.000 1.256 136 N HN 0.326 nan 8.380 nan 0.000 0.534 137 I N 0.108 120.740 120.570 0.104 0.000 2.248 137 I HA -0.221 3.965 4.170 0.027 0.000 0.248 137 I C 1.815 178.034 176.117 0.171 0.000 1.107 137 I CA 1.265 62.649 61.300 0.140 0.000 1.373 137 I CB -0.427 37.634 38.000 0.102 0.000 1.055 137 I HN 0.581 nan 8.210 nan 0.000 0.418 138 L N -0.412 120.891 121.223 0.133 0.000 2.093 138 L HA -0.179 4.177 4.340 0.027 0.000 0.208 138 L C 1.966 178.936 176.870 0.167 0.000 1.085 138 L CA 1.173 56.106 54.840 0.155 0.000 0.755 138 L CB -0.785 41.332 42.059 0.096 0.000 0.904 138 L HN 0.280 nan 8.230 nan 0.000 0.435 139 D N -0.585 119.885 120.400 0.117 0.000 2.183 139 D HA -0.111 4.545 4.640 0.027 0.000 0.203 139 D C 2.114 178.467 176.300 0.088 0.000 0.969 139 D CA 1.338 55.394 54.000 0.093 0.000 0.842 139 D CB -0.050 40.792 40.800 0.070 0.000 0.957 139 D HN 0.264 nan 8.370 nan 0.000 0.484 140 T N 0.392 115.003 114.554 0.095 0.000 2.746 140 T HA -0.158 4.209 4.350 0.027 0.000 0.267 140 T C 1.622 176.368 174.700 0.076 0.000 1.039 140 T CA 0.605 62.728 62.100 0.037 0.000 1.142 140 T CB -0.278 68.544 68.868 -0.076 0.000 0.866 140 T HN 0.369 nan 8.240 nan 0.000 0.444 141 W N 1.876 123.162 121.300 -0.024 0.000 2.338 141 W HA -0.170 4.500 4.660 0.017 0.000 0.304 141 W C 2.557 179.080 176.519 0.007 0.000 1.212 141 W CA 1.168 58.504 57.345 -0.014 0.000 1.264 141 W CB -0.347 29.115 29.460 0.003 0.000 1.142 141 W HN 0.301 nan 8.180 nan 0.000 0.512 142 A N 0.804 123.660 122.820 0.061 0.000 1.940 142 A HA -0.132 4.205 4.320 0.027 0.000 0.219 142 A C 2.096 179.617 177.584 -0.106 0.000 1.176 142 A CA 2.556 54.570 52.037 -0.038 0.000 0.631 142 A CB -1.262 17.758 19.000 0.033 0.000 0.814 142 A HN 0.317 nan 8.150 nan 0.000 0.446 143 A N -0.858 121.917 122.820 -0.075 0.000 1.933 143 A HA -0.103 4.234 4.320 0.027 0.000 0.218 143 A C 2.165 179.668 177.584 -0.134 0.000 1.175 143 A CA 1.831 53.824 52.037 -0.074 0.000 0.628 143 A CB -0.460 18.524 19.000 -0.028 0.000 0.814 143 A HN 0.449 nan 8.150 nan 0.000 0.444 144 M N -0.361 119.088 119.600 -0.251 0.000 2.117 144 M HA -0.143 4.354 4.480 0.027 0.000 0.262 144 M C 1.860 177.935 176.300 -0.375 0.000 1.065 144 M CA 1.462 56.553 55.300 -0.348 0.000 1.114 144 M CB -1.457 30.764 32.600 -0.632 0.000 1.361 144 M HN 0.532 nan 8.290 nan 0.000 0.408 145 E N 0.241 120.176 120.200 -0.441 0.000 2.118 145 E HA -0.195 4.171 4.350 0.027 0.000 0.195 145 E C 1.893 178.468 176.600 -0.042 0.000 0.992 145 E CA 0.989 57.285 56.400 -0.173 0.000 0.804 145 E CB -0.121 29.501 29.700 -0.129 0.000 0.741 145 E HN 0.583 nan 8.360 nan 0.000 0.458 146 E N 0.555 120.710 120.200 -0.076 0.000 2.153 146 E HA -0.181 4.185 4.350 0.027 0.000 0.194 146 E C 2.182 178.747 176.600 -0.058 0.000 0.988 146 E CA 0.706 57.080 56.400 -0.043 0.000 0.811 146 E CB -0.081 29.592 29.700 -0.045 0.000 0.746 146 E HN 0.320 nan 8.360 nan 0.000 0.466 147 L N 0.427 121.594 121.223 -0.092 0.000 2.093 147 L HA -0.156 4.201 4.340 0.027 0.000 0.208 147 L C 2.497 179.293 176.870 -0.124 0.000 1.085 147 L CA 0.616 55.392 54.840 -0.107 0.000 0.755 147 L CB -0.494 41.495 42.059 -0.117 0.000 0.904 147 L HN 0.016 nan 8.230 nan 0.000 0.435 148 V N -0.200 119.623 119.914 -0.152 0.000 2.295 148 V HA -0.288 3.849 4.120 0.027 0.000 0.246 148 V C 1.915 177.930 176.094 -0.132 0.000 1.049 148 V CA 1.914 64.087 62.300 -0.213 0.000 1.024 148 V CB -0.514 31.048 31.823 -0.436 0.000 0.648 148 V HN 0.435 nan 8.190 nan 0.000 0.447 149 D N -0.332 120.046 120.400 -0.037 0.000 2.348 149 D HA -0.089 4.568 4.640 0.027 0.000 0.216 149 D C 1.885 178.166 176.300 -0.031 0.000 0.970 149 D CA 0.717 54.718 54.000 0.002 0.000 0.889 149 D CB 0.004 40.839 40.800 0.058 0.000 0.912 149 D HN 0.596 nan 8.370 nan 0.000 0.524 150 E N -0.755 119.413 120.200 -0.053 0.000 2.474 150 E HA 0.238 4.604 4.350 0.027 0.000 0.195 150 E C 1.198 177.757 176.600 -0.068 0.000 1.039 150 E CA 0.202 56.569 56.400 -0.054 0.000 0.881 150 E CB 0.755 30.422 29.700 -0.055 0.000 0.970 150 E HN 0.184 nan 8.360 nan 0.000 0.486 151 G N 1.282 110.029 108.800 -0.089 0.000 2.176 151 G HA2 -0.305 3.672 3.960 0.027 0.000 0.253 151 G HA3 -0.305 3.672 3.960 0.027 0.000 0.253 151 G C 0.917 175.764 174.900 -0.088 0.000 0.979 151 G CA 0.435 45.474 45.100 -0.102 0.000 0.641 151 G HN 0.260 nan 8.290 nan 0.000 0.530 152 L N -0.312 120.855 121.223 -0.093 0.000 2.240 152 L HA 0.357 4.714 4.340 0.027 0.000 0.211 152 L C 1.342 178.156 176.870 -0.094 0.000 1.106 152 L CA 1.180 55.963 54.840 -0.095 0.000 0.793 152 L CB -0.440 41.531 42.059 -0.148 0.000 0.927 152 L HN 0.584 nan 8.230 nan 0.000 0.446 153 V N -4.432 115.413 119.914 -0.114 0.000 2.925 153 V HA 0.427 4.563 4.120 0.027 0.000 0.311 153 V C 0.322 176.338 176.094 -0.130 0.000 1.104 153 V CA -0.899 61.339 62.300 -0.102 0.000 0.954 153 V CB 2.399 34.150 31.823 -0.120 0.000 1.022 153 V HN -0.073 nan 8.190 nan 0.000 0.427 154 K N 2.064 122.394 120.400 -0.116 0.000 2.262 154 K HA 0.560 4.896 4.320 0.027 0.000 0.200 154 K C 0.563 177.068 176.600 -0.158 0.000 1.049 154 K CA 1.307 57.492 56.287 -0.169 0.000 0.979 154 K CB 0.857 33.256 32.500 -0.168 0.000 0.773 154 K HN 1.127 nan 8.250 nan 0.000 0.474 155 A N 1.328 124.080 122.820 -0.113 0.000 2.572 155 A HA 0.684 5.020 4.320 0.027 0.000 0.295 155 A C -0.832 176.732 177.584 -0.033 0.000 1.072 155 A CA -0.902 51.094 52.037 -0.067 0.000 0.691 155 A CB 1.235 20.250 19.000 0.024 0.000 1.291 155 A HN 0.178 nan 8.150 nan 0.000 0.404 156 I N -0.912 119.651 120.570 -0.013 0.000 2.785 156 I HA 1.000 5.187 4.170 0.027 0.000 0.302 156 I C 0.180 176.416 176.117 0.199 0.000 1.069 156 I CA -0.797 60.509 61.300 0.009 0.000 1.045 156 I CB 2.289 40.140 38.000 -0.248 0.000 1.236 156 I HN 0.931 nan 8.210 nan 0.000 0.429 157 G N 3.877 112.800 108.800 0.206 0.000 2.731 157 G HA2 0.713 4.690 3.960 0.027 0.000 0.309 157 G HA3 0.713 4.690 3.960 0.027 0.000 0.309 157 G C -1.305 173.617 174.900 0.037 0.000 1.273 157 G CA -0.775 44.431 45.100 0.177 0.000 0.798 157 G HN 0.987 nan 8.290 nan 0.000 0.509 158 I N -2.827 117.624 120.570 -0.199 0.000 3.074 158 I HA 0.895 5.082 4.170 0.027 0.000 0.310 158 I C -0.999 174.947 176.117 -0.284 0.000 1.153 158 I CA -1.068 59.935 61.300 -0.495 0.000 0.993 158 I CB 2.181 39.400 38.000 -1.301 0.000 1.237 158 I HN 0.669 nan 8.210 nan 0.000 0.443 159 S N 2.125 117.727 115.700 -0.165 0.000 2.536 159 S HA 0.430 4.916 4.470 0.027 0.000 0.271 159 S C -0.297 174.331 174.600 0.047 0.000 1.134 159 S CA -0.468 57.703 58.200 -0.050 0.000 0.897 159 S CB 0.961 64.076 63.200 -0.142 0.000 1.094 159 S HN 0.930 nan 8.310 nan 0.000 0.473 160 N N 1.216 119.925 118.700 0.014 0.000 2.741 160 N HA -0.162 4.594 4.740 0.027 0.000 0.250 160 N C -0.905 174.680 175.510 0.126 0.000 1.115 160 N CA 0.990 54.028 53.050 -0.021 0.000 0.724 160 N CB -1.692 36.398 38.487 -0.661 0.000 1.090 160 N HN 0.617 nan 8.380 nan 0.000 0.558 161 F N 1.448 121.357 119.950 -0.069 0.000 2.410 161 F HA 0.199 4.740 4.527 0.024 0.000 0.348 161 F C 1.454 177.251 175.800 -0.006 0.000 1.106 161 F CA -1.103 56.859 58.000 -0.063 0.000 1.163 161 F CB 0.734 39.690 39.000 -0.074 0.000 1.129 161 F HN 0.054 nan 8.300 nan 0.000 0.516 162 N N 1.749 120.482 118.700 0.055 0.000 2.364 162 N HA -0.014 4.742 4.740 0.027 0.000 0.264 162 N C 1.031 176.537 175.510 -0.006 0.000 1.263 162 N CA -0.310 52.769 53.050 0.049 0.000 0.959 162 N CB 0.037 38.510 38.487 -0.023 0.000 1.204 162 N HN 0.665 nan 8.380 nan 0.000 0.550 163 H N -0.512 118.415 119.070 -0.239 0.000 2.462 163 H HA 0.037 4.611 4.556 0.030 0.000 0.292 163 H C 1.249 176.328 175.328 -0.414 0.000 1.049 163 H CA 1.034 56.849 56.048 -0.390 0.000 1.334 163 H CB -0.192 29.148 29.762 -0.705 0.000 1.404 163 H HN 0.487 nan 8.280 nan 0.000 0.544 164 L N 0.490 121.153 121.223 -0.934 0.000 2.156 164 L HA -0.123 4.234 4.340 0.027 0.000 0.208 164 L C 2.783 179.466 176.870 -0.313 0.000 1.095 164 L CA 0.977 55.407 54.840 -0.683 0.000 0.770 164 L CB -0.257 41.452 42.059 -0.584 0.000 0.914 164 L HN 0.286 nan 8.230 nan 0.000 0.439 165 Q N -0.702 118.970 119.800 -0.213 0.000 2.123 165 Q HA -0.142 4.214 4.340 0.027 0.000 0.199 165 Q C 2.348 178.408 176.000 0.099 0.000 0.966 165 Q CA 1.170 56.929 55.803 -0.073 0.000 0.845 165 Q CB -0.096 28.530 28.738 -0.187 0.000 0.907 165 Q HN 0.316 nan 8.270 nan 0.000 0.439 166 V N 1.301 121.285 119.914 0.116 0.000 2.295 166 V HA -0.292 3.844 4.120 0.027 0.000 0.246 166 V C 2.187 178.320 176.094 0.065 0.000 1.049 166 V CA 2.165 64.536 62.300 0.118 0.000 1.024 166 V CB -0.563 31.404 31.823 0.241 0.000 0.648 166 V HN 0.418 nan 8.190 nan 0.000 0.447 167 E N -0.118 120.106 120.200 0.041 0.000 2.085 167 E HA -0.254 4.113 4.350 0.027 0.000 0.194 167 E C 2.271 178.857 176.600 -0.023 0.000 0.994 167 E CA 1.710 58.131 56.400 0.035 0.000 0.801 167 E CB -0.149 29.497 29.700 -0.090 0.000 0.743 167 E HN 0.564 nan 8.360 nan 0.000 0.453 168 M N 0.186 119.753 119.600 -0.056 0.000 2.108 168 M HA -0.184 4.312 4.480 0.027 0.000 0.261 168 M C 2.367 178.630 176.300 -0.060 0.000 1.066 168 M CA 1.368 56.638 55.300 -0.050 0.000 1.107 168 M CB -0.449 32.124 32.600 -0.046 0.000 1.356 168 M HN 0.233 nan 8.290 nan 0.000 0.406 169 I N 0.525 121.031 120.570 -0.107 0.000 2.202 169 I HA -0.270 3.916 4.170 0.027 0.000 0.242 169 I C 2.349 178.346 176.117 -0.200 0.000 1.091 169 I CA 1.233 62.383 61.300 -0.250 0.000 1.368 169 I CB -0.491 37.173 38.000 -0.559 0.000 1.058 169 I HN 0.282 nan 8.210 nan 0.000 0.410 170 L N 0.734 121.878 121.223 -0.131 0.000 2.187 170 L HA -0.196 4.160 4.340 0.027 0.000 0.213 170 L C 1.473 178.323 176.870 -0.033 0.000 1.100 170 L CA 1.135 55.932 54.840 -0.071 0.000 0.765 170 L CB -0.630 41.419 42.059 -0.016 0.000 0.904 170 L HN 0.354 nan 8.230 nan 0.000 0.437 171 N N -0.045 118.641 118.700 -0.025 0.000 2.322 171 N HA -0.000 4.756 4.740 0.027 0.000 0.194 171 N C 0.390 175.895 175.510 -0.010 0.000 1.126 171 N CA 0.170 53.214 53.050 -0.010 0.000 0.845 171 N CB 0.075 38.559 38.487 -0.006 0.000 0.976 171 N HN 0.260 nan 8.380 nan 0.000 0.475 172 K N 2.353 122.743 120.400 -0.016 0.000 2.472 172 K HA 0.063 4.399 4.320 0.027 0.000 0.280 172 K C -2.416 174.196 176.600 0.020 0.000 1.028 172 K CA -1.056 55.236 56.287 0.008 0.000 1.045 172 K CB 0.434 32.952 32.500 0.031 0.000 0.902 172 K HN -0.117 nan 8.250 nan 0.000 0.478 173 P HA 0.028 nan 4.420 nan 0.000 0.264 173 P C 0.086 177.399 177.300 0.022 0.000 1.193 173 P CA 0.645 63.755 63.100 0.017 0.000 0.763 173 P CB 0.791 32.500 31.700 0.015 0.000 0.810 174 G N 2.092 110.898 108.800 0.011 0.000 2.148 174 G HA2 -0.275 3.701 3.960 0.027 0.000 0.254 174 G HA3 -0.275 3.701 3.960 0.027 0.000 0.254 174 G C 0.006 174.911 174.900 0.008 0.000 0.981 174 G CA -0.304 44.798 45.100 0.004 0.000 0.670 174 G HN 0.605 nan 8.290 nan 0.000 0.528 175 L N 0.433 121.673 121.223 0.028 0.000 2.601 175 L HA 0.396 4.753 4.340 0.027 0.000 0.277 175 L C 1.505 178.370 176.870 -0.008 0.000 1.219 175 L CA 1.866 56.743 54.840 0.062 0.000 0.915 175 L CB 0.623 42.716 42.059 0.056 0.000 1.160 175 L HN 0.349 nan 8.230 nan 0.000 0.494 176 K N 3.661 124.025 120.400 -0.059 0.000 2.262 176 K HA 0.101 4.437 4.320 0.027 0.000 0.200 176 K C -0.622 175.676 176.600 -0.502 0.000 1.058 176 K CA 0.247 56.324 56.287 -0.351 0.000 0.974 176 K CB 0.242 32.418 32.500 -0.539 0.000 0.910 176 K HN 0.544 nan 8.250 nan 0.000 0.484 177 Y N 1.803 122.206 120.300 0.171 0.000 2.361 177 Y HA 0.349 4.914 4.550 0.026 0.000 0.337 177 Y C -0.786 175.322 175.900 0.346 0.000 0.965 177 Y CA -1.269 56.943 58.100 0.186 0.000 1.091 177 Y CB 1.652 40.174 38.460 0.102 0.000 1.182 177 Y HN -0.166 nan 8.280 nan 0.000 0.450 178 K N 4.035 124.642 120.400 0.345 0.000 2.258 178 K HA 0.261 4.598 4.320 0.027 0.000 0.264 178 K C -2.579 174.197 176.600 0.293 0.000 1.007 178 K CA -1.675 54.739 56.287 0.213 0.000 0.941 178 K CB -0.070 32.480 32.500 0.083 0.000 0.966 178 K HN 0.280 nan 8.250 nan 0.000 0.480 179 P HA -0.084 nan 4.420 nan 0.000 0.265 179 P C -0.388 176.962 177.300 0.084 0.000 1.193 179 P CA 0.244 63.397 63.100 0.089 0.000 0.765 179 P CB 0.881 32.412 31.700 -0.282 0.000 0.823 180 A N 3.247 126.139 122.820 0.120 0.000 2.021 180 A HA 0.183 4.519 4.320 0.027 0.000 0.216 180 A C 0.668 178.271 177.584 0.031 0.000 1.163 180 A CA 1.169 53.248 52.037 0.070 0.000 0.676 180 A CB 0.079 19.132 19.000 0.088 0.000 0.818 180 A HN 0.426 nan 8.150 nan 0.000 0.453 181 V N -0.123 119.805 119.914 0.022 0.000 3.012 181 V HA 0.288 4.425 4.120 0.027 0.000 0.307 181 V C -1.040 175.030 176.094 -0.039 0.000 1.166 181 V CA -0.945 61.356 62.300 0.001 0.000 0.974 181 V CB 2.025 33.867 31.823 0.031 0.000 1.040 181 V HN 0.491 nan 8.190 nan 0.000 0.428 182 N N 2.637 121.316 118.700 -0.035 0.000 2.443 182 N HA 0.371 5.127 4.740 0.027 0.000 0.269 182 N C -0.858 174.656 175.510 0.006 0.000 0.985 182 N CA -0.438 52.587 53.050 -0.042 0.000 0.921 182 N CB 1.536 40.012 38.487 -0.018 0.000 1.195 182 N HN 0.801 nan 8.380 nan 0.000 0.492 183 Q N 5.753 125.566 119.800 0.021 0.000 2.331 183 Q HA 0.401 4.758 4.340 0.027 0.000 0.257 183 Q C -0.778 175.305 176.000 0.138 0.000 0.957 183 Q CA -0.533 55.325 55.803 0.092 0.000 0.923 183 Q CB 0.684 29.488 28.738 0.110 0.000 1.212 183 Q HN 0.671 nan 8.270 nan 0.000 0.443 184 I N -0.290 120.315 120.570 0.057 0.000 2.969 184 I HA 0.558 4.744 4.170 0.027 0.000 0.307 184 I C -0.679 175.088 176.117 -0.583 0.000 1.149 184 I CA -1.249 59.983 61.300 -0.114 0.000 1.008 184 I CB 2.085 40.049 38.000 -0.060 0.000 1.232 184 I HN 0.528 nan 8.210 nan 0.000 0.435 185 E N 2.347 121.985 120.200 -0.937 0.000 2.384 185 E HA 0.311 4.677 4.350 0.027 0.000 0.266 185 E C -1.504 174.802 176.600 -0.489 0.000 1.012 185 E CA -0.189 55.597 56.400 -1.024 0.000 0.901 185 E CB 1.056 30.369 29.700 -0.645 0.000 0.967 185 E HN 0.733 nan 8.360 nan 0.000 0.435 186 C N 6.831 125.925 119.300 -0.344 0.000 2.989 186 C HA 0.509 4.985 4.460 0.027 0.000 0.397 186 C C -1.512 173.407 174.990 -0.118 0.000 1.022 186 C CA -0.316 58.529 59.018 -0.289 0.000 1.232 186 C CB 0.400 28.025 27.740 -0.192 0.000 1.638 186 C HN 0.992 nan 8.230 nan 0.000 0.534 187 H N 2.292 121.427 119.070 0.109 0.000 2.887 187 H HA 0.339 4.911 4.556 0.027 0.000 0.290 187 H C -2.889 172.604 175.328 0.275 0.000 1.429 187 H CA -1.059 55.108 56.048 0.200 0.000 1.137 187 H CB 0.529 30.376 29.762 0.141 0.000 1.824 187 H HN 0.115 nan 8.280 nan 0.000 0.520 188 P HA -0.090 nan 4.420 nan 0.000 0.223 188 P C 0.422 177.970 177.300 0.414 0.000 1.144 188 P CA 1.316 64.570 63.100 0.257 0.000 0.783 188 P CB -0.104 31.587 31.700 -0.016 0.000 0.771 189 Y N -1.992 118.670 120.300 0.603 0.000 2.457 189 Y HA 0.370 4.936 4.550 0.027 0.000 0.263 189 Y C 0.927 177.056 175.900 0.382 0.000 1.164 189 Y CA -0.671 57.724 58.100 0.492 0.000 1.274 189 Y CB -0.081 38.693 38.460 0.524 0.000 1.097 189 Y HN -0.140 nan 8.280 nan 0.000 0.523 190 L N 0.463 121.819 121.223 0.222 0.000 2.457 190 L HA 0.285 4.641 4.340 0.027 0.000 0.259 190 L C 0.859 177.652 176.870 -0.128 0.000 1.377 190 L CA 0.078 54.876 54.840 -0.069 0.000 0.887 190 L CB 0.298 42.163 42.059 -0.323 0.000 1.085 190 L HN 0.070 nan 8.230 nan 0.000 0.509 191 T N -2.126 112.438 114.554 0.017 0.000 3.067 191 T HA 0.020 4.386 4.350 0.027 0.000 0.261 191 T C 0.708 175.383 174.700 -0.043 0.000 1.110 191 T CA 0.479 62.597 62.100 0.031 0.000 1.113 191 T CB -0.115 68.819 68.868 0.109 0.000 0.917 191 T HN 0.544 nan 8.240 nan 0.000 0.499 192 Q N 0.000 119.768 119.800 -0.054 0.000 2.481 192 Q HA -0.241 4.115 4.340 0.027 0.000 0.272 192 Q C 0.628 176.584 176.000 -0.075 0.000 1.157 192 Q CA 1.071 56.837 55.803 -0.062 0.000 0.935 192 Q CB -1.875 26.816 28.738 -0.079 0.000 1.338 192 Q HN 0.685 nan 8.270 nan 0.000 0.494 193 E N 0.633 120.781 120.200 -0.087 0.000 2.085 193 E HA -0.155 4.212 4.350 0.027 0.000 0.194 193 E C 1.795 178.293 176.600 -0.170 0.000 0.994 193 E CA 1.315 57.650 56.400 -0.109 0.000 0.801 193 E CB 0.116 29.758 29.700 -0.097 0.000 0.743 193 E HN 0.282 nan 8.360 nan 0.000 0.453 194 K N 0.281 120.505 120.400 -0.295 0.000 2.025 194 K HA -0.081 4.256 4.320 0.027 0.000 0.207 194 K C 2.298 178.698 176.600 -0.333 0.000 1.049 194 K CA 0.719 56.648 56.287 -0.597 0.000 0.933 194 K CB -0.490 31.176 32.500 -1.391 0.000 0.714 194 K HN 0.228 nan 8.250 nan 0.000 0.438 195 L N 1.047 122.248 121.223 -0.037 0.000 2.093 195 L HA -0.092 4.264 4.340 0.027 0.000 0.208 195 L C 2.251 179.227 176.870 0.177 0.000 1.085 195 L CA 0.878 55.888 54.840 0.284 0.000 0.755 195 L CB -0.115 42.122 42.059 0.298 0.000 0.904 195 L HN 0.073 nan 8.230 nan 0.000 0.435 196 I N -0.185 120.413 120.570 0.045 0.000 2.226 196 I HA -0.317 3.869 4.170 0.027 0.000 0.245 196 I C 2.574 178.694 176.117 0.006 0.000 1.100 196 I CA 1.342 62.647 61.300 0.007 0.000 1.374 196 I CB -0.188 37.781 38.000 -0.052 0.000 1.057 196 I HN 0.388 nan 8.210 nan 0.000 0.413 197 Q N 0.567 120.361 119.800 -0.010 0.000 2.119 197 Q HA -0.271 4.085 4.340 0.027 0.000 0.201 197 Q C 2.094 178.117 176.000 0.037 0.000 0.972 197 Q CA 1.825 57.620 55.803 -0.014 0.000 0.847 197 Q CB -0.678 28.032 28.738 -0.046 0.000 0.903 197 Q HN 0.582 nan 8.270 nan 0.000 0.433 198 Y N -0.335 119.975 120.300 0.016 0.000 2.070 198 Y HA -0.313 4.253 4.550 0.026 0.000 0.280 198 Y C 2.247 178.183 175.900 0.060 0.000 1.148 198 Y CA 2.071 60.221 58.100 0.083 0.000 1.125 198 Y CB -0.615 37.974 38.460 0.216 0.000 0.975 198 Y HN 0.280 nan 8.280 nan 0.000 0.492 199 C N 0.758 120.063 119.300 0.008 0.000 2.432 199 C HA -0.225 4.251 4.460 0.027 0.000 0.277 199 C C 2.613 177.517 174.990 -0.144 0.000 1.249 199 C CA 1.561 60.520 59.018 -0.098 0.000 1.725 199 C CB -1.241 26.520 27.740 0.035 0.000 2.028 199 C HN 0.650 nan 8.230 nan 0.000 0.477 200 Q N 0.985 120.731 119.800 -0.091 0.000 2.124 200 Q HA -0.165 4.191 4.340 0.027 0.000 0.202 200 Q C 2.362 178.295 176.000 -0.112 0.000 0.977 200 Q CA 1.911 57.662 55.803 -0.088 0.000 0.850 200 Q CB -0.348 28.350 28.738 -0.067 0.000 0.901 200 Q HN 0.863 nan 8.270 nan 0.000 0.429 201 S N 0.483 116.099 115.700 -0.140 0.000 2.442 201 S HA -0.075 4.411 4.470 0.027 0.000 0.236 201 S C 1.503 176.000 174.600 -0.171 0.000 1.007 201 S CA 0.764 58.881 58.200 -0.138 0.000 0.965 201 S CB 0.077 63.203 63.200 -0.123 0.000 0.773 201 S HN 0.129 nan 8.310 nan 0.000 0.504 202 K N 0.705 120.958 120.400 -0.245 0.000 2.387 202 K HA 0.300 4.636 4.320 0.027 0.000 0.198 202 K C 1.281 177.804 176.600 -0.129 0.000 1.022 202 K CA 0.524 56.681 56.287 -0.216 0.000 1.128 202 K CB -0.188 32.110 32.500 -0.336 0.000 0.853 202 K HN 0.561 nan 8.250 nan 0.000 0.523 203 G N 2.080 110.818 108.800 -0.103 0.000 2.153 203 G HA2 -0.265 3.712 3.960 0.027 0.000 0.252 203 G HA3 -0.265 3.712 3.960 0.027 0.000 0.252 203 G C 0.087 174.953 174.900 -0.057 0.000 0.994 203 G CA -0.021 45.039 45.100 -0.066 0.000 0.698 203 G HN 0.320 nan 8.290 nan 0.000 0.521 204 I N 0.932 121.457 120.570 -0.075 0.000 2.325 204 I HA 0.309 4.495 4.170 0.027 0.000 0.291 204 I C 0.902 176.991 176.117 -0.046 0.000 1.019 204 I CA -0.874 60.393 61.300 -0.057 0.000 1.302 204 I CB 1.473 39.431 38.000 -0.070 0.000 1.401 204 I HN -0.121 nan 8.210 nan 0.000 0.485 205 V N 7.720 127.615 119.914 -0.033 0.000 2.614 205 V HA 0.123 4.260 4.120 0.027 0.000 0.291 205 V C 0.301 176.380 176.094 -0.025 0.000 1.049 205 V CA -0.403 61.876 62.300 -0.034 0.000 1.038 205 V CB 1.538 33.339 31.823 -0.037 0.000 0.980 205 V HN 0.368 nan 8.190 nan 0.000 0.481 206 V N 4.466 124.363 119.914 -0.028 0.000 2.439 206 V HA 0.348 4.485 4.120 0.027 0.000 0.282 206 V C 0.383 176.471 176.094 -0.009 0.000 1.039 206 V CA -0.289 62.000 62.300 -0.018 0.000 0.913 206 V CB 1.781 33.586 31.823 -0.029 0.000 0.983 206 V HN 0.970 nan 8.190 nan 0.000 0.460 207 T N 4.426 118.993 114.554 0.023 0.000 2.795 207 T HA 0.606 4.973 4.350 0.027 0.000 0.282 207 T C 0.135 174.865 174.700 0.051 0.000 0.980 207 T CA -0.239 61.896 62.100 0.058 0.000 1.012 207 T CB 1.442 70.383 68.868 0.120 0.000 0.936 207 T HN 0.870 nan 8.240 nan 0.000 0.457 208 A N 3.780 126.621 122.820 0.035 0.000 2.269 208 A HA 0.618 4.954 4.320 0.027 0.000 0.302 208 A C -0.413 177.241 177.584 0.118 0.000 1.266 208 A CA -0.661 51.379 52.037 0.004 0.000 0.894 208 A CB -0.245 18.736 19.000 -0.031 0.000 1.147 208 A HN 0.822 nan 8.150 nan 0.000 0.537 209 Y N 1.229 121.583 120.300 0.091 0.000 2.519 209 Y HA 0.575 5.141 4.550 0.026 0.000 0.324 209 Y C 0.549 176.568 175.900 0.199 0.000 1.214 209 Y CA -1.382 56.801 58.100 0.139 0.000 1.260 209 Y CB 0.410 38.950 38.460 0.133 0.000 1.311 209 Y HN 0.763 nan 8.280 nan 0.000 0.505 210 S N 1.529 117.591 115.700 0.602 0.000 3.477 210 S HA -0.126 4.361 4.470 0.027 0.000 0.371 210 S C -1.844 172.956 174.600 0.333 0.000 0.965 210 S CA 0.669 59.144 58.200 0.459 0.000 1.239 210 S CB -1.313 62.214 63.200 0.546 0.000 0.918 210 S HN 0.837 nan 8.310 nan 0.000 0.498 211 P HA 0.015 nan 4.420 nan 0.000 0.229 211 P C 0.892 178.296 177.300 0.173 0.000 1.160 211 P CA 0.694 63.929 63.100 0.224 0.000 0.777 211 P CB 0.022 31.821 31.700 0.165 0.000 0.814 212 L N -1.612 119.689 121.223 0.131 0.000 2.628 212 L HA 0.366 4.722 4.340 0.027 0.000 0.229 212 L C 1.406 178.292 176.870 0.026 0.000 1.137 212 L CA 0.466 55.346 54.840 0.066 0.000 0.909 212 L CB -0.804 41.292 42.059 0.062 0.000 1.137 212 L HN 0.051 nan 8.230 nan 0.000 0.470 213 G N 0.027 108.841 108.800 0.023 0.000 2.143 213 G HA2 -0.347 3.630 3.960 0.027 0.000 0.248 213 G HA3 -0.347 3.630 3.960 0.027 0.000 0.248 213 G C 0.535 175.541 174.900 0.177 0.000 0.991 213 G CA 0.405 45.533 45.100 0.047 0.000 0.689 213 G HN 0.336 nan 8.290 nan 0.000 0.522 214 S N -0.358 115.427 115.700 0.142 0.000 3.447 214 S HA -0.152 4.334 4.470 0.027 0.000 0.371 214 S C 0.143 174.755 174.600 0.020 0.000 0.951 214 S CA 1.081 59.335 58.200 0.091 0.000 1.269 214 S CB -0.315 62.994 63.200 0.181 0.000 0.919 214 S HN 0.669 nan 8.310 nan 0.000 0.516 215 P HA -0.092 nan 4.420 nan 0.000 0.223 215 P C 0.756 178.001 177.300 -0.091 0.000 1.144 215 P CA 1.470 64.562 63.100 -0.014 0.000 0.783 215 P CB -0.156 31.535 31.700 -0.016 0.000 0.771 216 D N -0.587 119.713 120.400 -0.166 0.000 2.340 216 D HA -0.041 4.616 4.640 0.027 0.000 0.217 216 D C 0.697 176.751 176.300 -0.410 0.000 1.081 216 D CA -0.297 53.553 54.000 -0.251 0.000 0.842 216 D CB -0.660 39.983 40.800 -0.260 0.000 0.934 216 D HN 0.232 nan 8.370 nan 0.000 0.511 217 R N 1.039 121.266 120.500 -0.455 0.000 2.583 217 R HA 0.066 4.423 4.340 0.027 0.000 0.274 217 R C -1.644 174.191 176.300 -0.775 0.000 0.998 217 R CA -0.685 54.946 56.100 -0.782 0.000 1.081 217 R CB -0.358 29.472 30.300 -0.783 0.000 0.940 217 R HN -0.121 nan 8.270 nan 0.000 0.413 218 P HA -0.111 nan 4.420 nan 0.000 0.222 218 P C 0.212 177.436 177.300 -0.127 0.000 1.147 218 P CA 1.109 63.998 63.100 -0.351 0.000 0.790 218 P CB -0.107 31.524 31.700 -0.115 0.000 0.780 219 W N -1.205 120.150 121.300 0.092 0.000 3.223 219 W HA 0.703 5.380 4.660 0.028 0.000 0.389 219 W C 0.100 176.690 176.519 0.117 0.000 1.118 219 W CA -1.077 56.327 57.345 0.098 0.000 1.902 219 W CB -1.235 28.292 29.460 0.112 0.000 1.094 219 W HN -0.147 nan 8.180 nan 0.000 0.666 220 A N 2.419 125.261 122.820 0.036 0.000 2.555 220 A HA 0.350 4.687 4.320 0.027 0.000 0.233 220 A C 0.298 177.976 177.584 0.155 0.000 1.060 220 A CA 0.210 52.320 52.037 0.123 0.000 0.759 220 A CB 0.221 19.233 19.000 0.020 0.000 0.995 220 A HN 0.393 nan 8.150 nan 0.000 0.506 221 K N 2.462 122.966 120.400 0.173 0.000 2.471 221 K HA 0.341 4.677 4.320 0.027 0.000 0.252 221 K C -2.449 174.200 176.600 0.082 0.000 0.938 221 K CA -1.758 54.605 56.287 0.126 0.000 0.796 221 K CB 2.133 34.724 32.500 0.151 0.000 1.161 221 K HN 0.232 nan 8.250 nan 0.000 0.425 222 P HA -0.286 nan 4.420 nan 0.000 0.219 222 P C 0.609 177.912 177.300 0.004 0.000 1.151 222 P CA 1.475 64.587 63.100 0.020 0.000 0.850 222 P CB 0.250 31.959 31.700 0.015 0.000 0.784 223 E N -1.423 118.785 120.200 0.013 0.000 2.502 223 E HA -0.003 4.364 4.350 0.027 0.000 0.194 223 E C 0.093 176.671 176.600 -0.037 0.000 1.062 223 E CA 0.472 56.867 56.400 -0.008 0.000 0.867 223 E CB -0.602 29.106 29.700 0.012 0.000 0.888 223 E HN 0.286 nan 8.360 nan 0.000 0.510 224 D N 3.227 123.614 120.400 -0.022 0.000 2.344 224 D HA 0.200 4.857 4.640 0.027 0.000 0.244 224 D C -1.876 174.249 176.300 -0.291 0.000 1.134 224 D CA -1.635 52.304 54.000 -0.103 0.000 0.930 224 D CB 0.575 41.425 40.800 0.082 0.000 1.175 224 D HN 0.003 nan 8.370 nan 0.000 0.437 225 P HA 0.068 nan 4.420 nan 0.000 0.272 225 P C -0.713 176.394 177.300 -0.322 0.000 1.240 225 P CA -0.349 62.435 63.100 -0.527 0.000 0.791 225 P CB 0.657 31.806 31.700 -0.917 0.000 0.978 226 S N 1.001 116.656 115.700 -0.075 0.000 2.746 226 S HA 0.257 4.743 4.470 0.027 0.000 0.273 226 S C 1.090 175.709 174.600 0.032 0.000 1.172 226 S CA -0.733 57.456 58.200 -0.018 0.000 1.116 226 S CB -0.228 62.949 63.200 -0.039 0.000 1.057 226 S HN 0.302 nan 8.310 nan 0.000 0.483 227 L N 4.163 125.355 121.223 -0.052 0.000 2.012 227 L HA -0.120 4.237 4.340 0.027 0.000 0.210 227 L C 2.077 178.885 176.870 -0.103 0.000 1.073 227 L CA 1.582 56.291 54.840 -0.219 0.000 0.748 227 L CB -0.355 41.509 42.059 -0.326 0.000 0.891 227 L HN 0.660 nan 8.230 nan 0.000 0.431 228 L N -0.830 120.356 121.223 -0.060 0.000 2.362 228 L HA -0.152 4.204 4.340 0.027 0.000 0.219 228 L C 1.781 178.632 176.870 -0.033 0.000 1.134 228 L CA 0.945 55.763 54.840 -0.037 0.000 0.807 228 L CB -0.224 41.822 42.059 -0.021 0.000 0.927 228 L HN 0.298 nan 8.230 nan 0.000 0.447 229 E N -1.344 118.836 120.200 -0.033 0.000 2.498 229 E HA -0.010 4.357 4.350 0.027 0.000 0.203 229 E C 0.053 176.631 176.600 -0.037 0.000 1.013 229 E CA -0.274 56.107 56.400 -0.031 0.000 0.927 229 E CB 0.346 30.027 29.700 -0.030 0.000 1.012 229 E HN 0.184 nan 8.360 nan 0.000 0.482 230 D N 2.124 122.501 120.400 -0.039 0.000 2.382 230 D HA -0.012 4.644 4.640 0.027 0.000 0.259 230 D C -1.469 174.789 176.300 -0.070 0.000 1.224 230 D CA -1.964 52.003 54.000 -0.055 0.000 0.894 230 D CB 1.253 42.026 40.800 -0.046 0.000 1.127 230 D HN -0.054 nan 8.370 nan 0.000 0.487 231 P HA -0.098 nan 4.420 nan 0.000 0.222 231 P C 1.048 178.316 177.300 -0.052 0.000 1.147 231 P CA 0.833 63.901 63.100 -0.054 0.000 0.790 231 P CB 0.341 32.011 31.700 -0.050 0.000 0.780 232 R N -0.491 119.952 120.500 -0.096 0.000 2.090 232 R HA 0.047 4.404 4.340 0.027 0.000 0.228 232 R C 2.454 178.770 176.300 0.027 0.000 1.110 232 R CA 1.030 57.096 56.100 -0.057 0.000 0.973 232 R CB -0.648 29.529 30.300 -0.206 0.000 0.869 232 R HN 0.252 nan 8.270 nan 0.000 0.440 233 I N 0.755 121.320 120.570 -0.009 0.000 2.406 233 I HA -0.167 4.019 4.170 0.027 0.000 0.249 233 I C 1.777 177.907 176.117 0.021 0.000 1.122 233 I CA 1.086 62.409 61.300 0.038 0.000 1.431 233 I CB -0.172 37.825 38.000 -0.005 0.000 1.087 233 I HN 0.045 nan 8.210 nan 0.000 0.424 234 K N 1.417 121.815 120.400 -0.004 0.000 2.103 234 K HA -0.151 4.186 4.320 0.027 0.000 0.207 234 K C 2.240 178.845 176.600 0.009 0.000 1.048 234 K CA 1.587 57.872 56.287 -0.003 0.000 0.930 234 K CB -0.298 32.193 32.500 -0.015 0.000 0.716 234 K HN 0.318 nan 8.250 nan 0.000 0.444 235 A N 1.099 123.928 122.820 0.014 0.000 1.930 235 A HA -0.112 4.224 4.320 0.027 0.000 0.217 235 A C 2.118 179.726 177.584 0.040 0.000 1.175 235 A CA 1.178 53.226 52.037 0.019 0.000 0.627 235 A CB -0.505 18.507 19.000 0.020 0.000 0.815 235 A HN 0.176 nan 8.150 nan 0.000 0.443 236 I N -0.198 120.415 120.570 0.073 0.000 2.226 236 I HA -0.273 3.913 4.170 0.027 0.000 0.245 236 I C 2.969 179.192 176.117 0.176 0.000 1.100 236 I CA 0.986 62.366 61.300 0.134 0.000 1.374 236 I CB -0.318 37.767 38.000 0.142 0.000 1.057 236 I HN 0.353 nan 8.210 nan 0.000 0.413 237 A N 0.817 123.695 122.820 0.096 0.000 1.908 237 A HA -0.221 4.115 4.320 0.027 0.000 0.218 237 A C 2.550 180.149 177.584 0.025 0.000 1.181 237 A CA 2.050 54.118 52.037 0.051 0.000 0.627 237 A CB -0.916 18.086 19.000 0.004 0.000 0.818 237 A HN 0.439 nan 8.150 nan 0.000 0.445 238 A N -0.490 122.336 122.820 0.011 0.000 1.902 238 A HA -0.168 4.168 4.320 0.027 0.000 0.217 238 A C 2.123 179.690 177.584 -0.028 0.000 1.181 238 A CA 1.789 53.818 52.037 -0.013 0.000 0.623 238 A CB -0.460 18.532 19.000 -0.014 0.000 0.818 238 A HN 0.506 nan 8.150 nan 0.000 0.443 239 K N -1.001 119.378 120.400 -0.035 0.000 2.074 239 K HA -0.175 4.161 4.320 0.027 0.000 0.209 239 K C 1.440 177.919 176.600 -0.203 0.000 1.048 239 K CA 1.572 57.783 56.287 -0.127 0.000 0.926 239 K CB -0.298 32.099 32.500 -0.172 0.000 0.713 239 K HN 0.651 nan 8.250 nan 0.000 0.444 240 H N -0.503 118.547 119.070 -0.034 0.000 2.539 240 H HA 0.030 4.603 4.556 0.028 0.000 0.269 240 H C 0.416 175.657 175.328 -0.144 0.000 0.980 240 H CA 0.116 56.126 56.048 -0.064 0.000 1.152 240 H CB 0.285 30.012 29.762 -0.058 0.000 1.407 240 H HN 0.234 nan 8.280 nan 0.000 0.564 241 N N 1.031 119.708 118.700 -0.038 0.000 2.741 241 N HA -0.165 4.592 4.740 0.027 0.000 0.250 241 N C -0.716 174.718 175.510 -0.126 0.000 1.115 241 N CA 0.570 53.578 53.050 -0.069 0.000 0.724 241 N CB -0.469 37.986 38.487 -0.054 0.000 1.090 241 N HN 0.180 nan 8.380 nan 0.000 0.558 242 K N -0.542 119.749 120.400 -0.182 0.000 2.280 242 K HA 0.529 4.865 4.320 0.027 0.000 0.234 242 K C 0.656 177.169 176.600 -0.144 0.000 1.028 242 K CA -0.171 55.956 56.287 -0.266 0.000 0.882 242 K CB 0.462 32.597 32.500 -0.608 0.000 1.194 242 K HN 0.275 nan 8.250 nan 0.000 0.458 243 T N -2.388 112.099 114.554 -0.112 0.000 2.816 243 T HA 0.116 4.483 4.350 0.027 0.000 0.282 243 T C 1.199 175.878 174.700 -0.035 0.000 0.993 243 T CA -0.203 61.865 62.100 -0.053 0.000 0.994 243 T CB 0.496 69.349 68.868 -0.026 0.000 1.025 243 T HN 0.424 nan 8.240 nan 0.000 0.529 244 T N 1.335 115.880 114.554 -0.015 0.000 2.720 244 T HA -0.059 4.307 4.350 0.027 0.000 0.268 244 T C 2.382 177.090 174.700 0.014 0.000 1.037 244 T CA 1.420 63.519 62.100 -0.003 0.000 1.144 244 T CB -0.840 68.022 68.868 -0.010 0.000 0.864 244 T HN 0.807 nan 8.240 nan 0.000 0.444 245 A N 1.334 124.164 122.820 0.017 0.000 1.933 245 A HA -0.157 4.179 4.320 0.027 0.000 0.218 245 A C 2.292 179.911 177.584 0.058 0.000 1.175 245 A CA 1.487 53.547 52.037 0.039 0.000 0.628 245 A CB -0.651 18.374 19.000 0.041 0.000 0.814 245 A HN 0.536 nan 8.150 nan 0.000 0.444 246 Q N -0.609 119.218 119.800 0.045 0.000 2.124 246 Q HA -0.111 4.246 4.340 0.027 0.000 0.202 246 Q C 2.078 178.188 176.000 0.184 0.000 0.977 246 Q CA 1.569 57.421 55.803 0.082 0.000 0.850 246 Q CB -0.303 28.431 28.738 -0.006 0.000 0.901 246 Q HN 0.493 nan 8.270 nan 0.000 0.429 247 V N 0.828 120.825 119.914 0.139 0.000 2.427 247 V HA -0.231 3.905 4.120 0.027 0.000 0.248 247 V C 2.041 178.222 176.094 0.146 0.000 1.051 247 V CA 1.417 63.831 62.300 0.189 0.000 1.048 247 V CB -0.346 31.537 31.823 0.101 0.000 0.666 247 V HN 0.359 nan 8.190 nan 0.000 0.456 248 L N -0.891 120.397 121.223 0.109 0.000 2.201 248 L HA -0.108 4.249 4.340 0.027 0.000 0.212 248 L C 2.170 179.134 176.870 0.157 0.000 1.105 248 L CA 1.351 56.273 54.840 0.136 0.000 0.775 248 L CB -0.345 41.766 42.059 0.087 0.000 0.913 248 L HN 0.293 nan 8.230 nan 0.000 0.440 249 I N -0.957 119.674 120.570 0.102 0.000 2.400 249 I HA -0.157 4.029 4.170 0.027 0.000 0.248 249 I C 2.662 178.763 176.117 -0.028 0.000 1.109 249 I CA 0.417 61.742 61.300 0.041 0.000 1.425 249 I CB -0.078 37.936 38.000 0.025 0.000 1.094 249 I HN 0.116 nan 8.210 nan 0.000 0.425 250 R N 1.128 121.614 120.500 -0.023 0.000 2.115 250 R HA -0.200 4.157 4.340 0.027 0.000 0.230 250 R C 2.133 178.376 176.300 -0.095 0.000 1.111 250 R CA 1.460 57.451 56.100 -0.180 0.000 0.976 250 R CB -0.816 29.283 30.300 -0.336 0.000 0.870 250 R HN 0.263 nan 8.270 nan 0.000 0.445 251 F N 2.436 122.311 119.950 -0.124 0.000 2.043 251 F HA -0.076 4.468 4.527 0.028 0.000 0.297 251 F C -1.007 174.734 175.800 -0.098 0.000 1.121 251 F CA 1.244 59.185 58.000 -0.099 0.000 1.199 251 F CB -1.222 37.751 39.000 -0.046 0.000 0.968 251 F HN 0.086 nan 8.300 nan 0.000 0.478 252 P HA -0.182 nan 4.420 nan 0.000 0.218 252 P C 1.981 179.123 177.300 -0.265 0.000 1.149 252 P CA 1.920 64.781 63.100 -0.399 0.000 0.817 252 P CB -0.398 31.166 31.700 -0.226 0.000 0.785 253 M N -0.544 118.929 119.600 -0.212 0.000 2.149 253 M HA -0.180 4.317 4.480 0.027 0.000 0.261 253 M C 2.189 178.371 176.300 -0.197 0.000 1.064 253 M CA 1.839 57.015 55.300 -0.206 0.000 1.102 253 M CB -0.839 31.595 32.600 -0.276 0.000 1.369 253 M HN -0.021 nan 8.290 nan 0.000 0.408 254 Q N -0.377 119.298 119.800 -0.207 0.000 2.444 254 Q HA 0.014 4.370 4.340 0.027 0.000 0.206 254 Q C 1.065 176.967 176.000 -0.163 0.000 0.948 254 Q CA 0.351 56.051 55.803 -0.170 0.000 0.946 254 Q CB 0.229 28.877 28.738 -0.150 0.000 1.027 254 Q HN 0.495 nan 8.270 nan 0.000 0.513 255 R N 0.316 120.689 120.500 -0.211 0.000 2.388 255 R HA 0.082 4.438 4.340 0.027 0.000 0.247 255 R C 0.019 176.229 176.300 -0.150 0.000 0.931 255 R CA -0.140 55.842 56.100 -0.197 0.000 1.082 255 R CB 0.082 30.208 30.300 -0.289 0.000 1.135 255 R HN 0.108 nan 8.270 nan 0.000 0.525 256 N N 0.926 119.548 118.700 -0.132 0.000 2.735 256 N HA -0.161 4.596 4.740 0.027 0.000 0.248 256 N C -1.066 174.385 175.510 -0.099 0.000 1.083 256 N CA 0.655 53.643 53.050 -0.103 0.000 0.703 256 N CB -1.001 37.436 38.487 -0.083 0.000 1.005 256 N HN 0.235 nan 8.380 nan 0.000 0.550 257 L N -0.970 120.182 121.223 -0.119 0.000 2.358 257 L HA 0.640 4.996 4.340 0.027 0.000 0.268 257 L C 0.798 177.626 176.870 -0.069 0.000 1.032 257 L CA -1.284 53.498 54.840 -0.096 0.000 0.805 257 L CB 1.279 43.264 42.059 -0.123 0.000 1.253 257 L HN -0.225 nan 8.230 nan 0.000 0.452 258 V N 1.401 121.297 119.914 -0.030 0.000 2.644 258 V HA 0.485 4.622 4.120 0.027 0.000 0.295 258 V C -0.134 175.982 176.094 0.036 0.000 1.053 258 V CA -0.474 61.837 62.300 0.020 0.000 0.987 258 V CB 2.129 33.990 31.823 0.063 0.000 1.006 258 V HN 0.470 nan 8.190 nan 0.000 0.472 259 V N 5.775 125.719 119.914 0.051 0.000 2.888 259 V HA 0.629 4.765 4.120 0.027 0.000 0.309 259 V C -0.724 175.410 176.094 0.068 0.000 1.114 259 V CA -0.556 61.776 62.300 0.053 0.000 0.940 259 V CB 2.128 33.958 31.823 0.013 0.000 1.021 259 V HN 0.809 nan 8.190 nan 0.000 0.426 260 I N 3.819 124.448 120.570 0.100 0.000 2.956 260 I HA 0.547 4.733 4.170 0.027 0.000 0.311 260 I C -2.627 173.573 176.117 0.137 0.000 1.436 260 I CA -1.756 59.596 61.300 0.086 0.000 0.872 260 I CB 1.334 39.377 38.000 0.071 0.000 2.099 260 I HN 0.373 nan 8.210 nan 0.000 0.624 261 P HA 0.015 nan 4.420 nan 0.000 0.268 261 P C -0.636 176.739 177.300 0.125 0.000 1.205 261 P CA 0.109 63.298 63.100 0.148 0.000 0.771 261 P CB 1.178 32.971 31.700 0.156 0.000 0.858 262 K N 2.075 122.531 120.400 0.092 0.000 2.156 262 K HA 0.469 4.806 4.320 0.027 0.000 0.271 262 K C -0.910 175.697 176.600 0.011 0.000 0.995 262 K CA -0.379 55.931 56.287 0.038 0.000 0.890 262 K CB 0.971 33.483 32.500 0.020 0.000 1.073 262 K HN 0.484 nan 8.250 nan 0.000 0.454 263 S N 2.176 117.864 115.700 -0.019 0.000 2.537 263 S HA 0.345 4.831 4.470 0.027 0.000 0.270 263 S C -0.197 174.370 174.600 -0.055 0.000 1.142 263 S CA -0.550 57.632 58.200 -0.030 0.000 0.870 263 S CB 1.216 64.416 63.200 -0.000 0.000 1.112 263 S HN 0.412 nan 8.310 nan 0.000 0.466 264 V N 0.812 120.694 119.914 -0.053 0.000 3.427 264 V HA 0.448 4.585 4.120 0.027 0.000 0.305 264 V C 0.293 176.363 176.094 -0.041 0.000 1.412 264 V CA -0.027 62.240 62.300 -0.053 0.000 1.086 264 V CB -0.028 31.762 31.823 -0.055 0.000 0.964 264 V HN 0.698 nan 8.190 nan 0.000 0.439 265 T N 3.448 117.984 114.554 -0.030 0.000 2.738 265 T HA 0.371 4.737 4.350 0.027 0.000 0.298 265 T C -1.709 172.986 174.700 -0.008 0.000 0.962 265 T CA -0.702 61.388 62.100 -0.017 0.000 0.972 265 T CB 1.631 70.493 68.868 -0.010 0.000 0.928 265 T HN 0.182 nan 8.240 nan 0.000 0.474 266 P HA -0.180 nan 4.420 nan 0.000 0.216 266 P C 1.640 178.953 177.300 0.022 0.000 1.154 266 P CA 0.748 63.847 63.100 -0.001 0.000 0.865 266 P CB 0.281 31.979 31.700 -0.002 0.000 0.789 267 E N -0.107 120.107 120.200 0.023 0.000 2.110 267 E HA -0.197 4.169 4.350 0.027 0.000 0.193 267 E C 1.996 178.628 176.600 0.054 0.000 0.988 267 E CA 1.236 57.657 56.400 0.036 0.000 0.804 267 E CB -0.124 29.590 29.700 0.024 0.000 0.745 267 E HN 0.188 nan 8.360 nan 0.000 0.458 268 R N -0.118 120.410 120.500 0.046 0.000 2.090 268 R HA 0.043 4.399 4.340 0.027 0.000 0.228 268 R C 2.649 179.015 176.300 0.110 0.000 1.110 268 R CA 0.943 57.082 56.100 0.065 0.000 0.973 268 R CB -0.197 30.129 30.300 0.042 0.000 0.869 268 R HN 0.213 nan 8.270 nan 0.000 0.440 269 I N 0.803 121.425 120.570 0.087 0.000 2.151 269 I HA -0.324 3.862 4.170 0.027 0.000 0.243 269 I C 2.594 178.885 176.117 0.291 0.000 1.080 269 I CA 1.559 62.936 61.300 0.129 0.000 1.339 269 I CB -0.447 37.540 38.000 -0.023 0.000 1.039 269 I HN 0.207 nan 8.210 nan 0.000 0.409 270 A N 1.178 124.116 122.820 0.197 0.000 1.898 270 A HA -0.247 4.089 4.320 0.027 0.000 0.216 270 A C 2.213 179.933 177.584 0.225 0.000 1.181 270 A CA 1.897 54.064 52.037 0.216 0.000 0.620 270 A CB -0.739 18.338 19.000 0.128 0.000 0.819 270 A HN 0.625 nan 8.150 nan 0.000 0.442 271 E N 0.317 120.615 120.200 0.164 0.000 2.085 271 E HA -0.243 4.124 4.350 0.027 0.000 0.194 271 E C 1.430 178.125 176.600 0.159 0.000 0.994 271 E CA 1.757 58.236 56.400 0.131 0.000 0.801 271 E CB -0.453 29.297 29.700 0.084 0.000 0.743 271 E HN 0.463 nan 8.360 nan 0.000 0.453 272 N N -0.517 118.306 118.700 0.206 0.000 2.381 272 N HA -0.097 4.659 4.740 0.027 0.000 0.182 272 N C 0.989 176.625 175.510 0.210 0.000 1.025 272 N CA 0.812 53.986 53.050 0.208 0.000 0.888 272 N CB -0.292 38.351 38.487 0.259 0.000 0.965 272 N HN 0.260 nan 8.380 nan 0.000 0.438 273 F N 1.343 121.340 119.950 0.077 0.000 2.743 273 F HA 0.149 4.692 4.527 0.027 0.000 0.297 273 F C 0.415 176.280 175.800 0.108 0.000 1.131 273 F CA 0.277 58.258 58.000 -0.033 0.000 1.426 273 F CB 0.275 39.179 39.000 -0.158 0.000 1.116 273 F HN -0.191 nan 8.300 nan 0.000 0.583 274 K N 1.141 121.641 120.400 0.166 0.000 2.751 274 K HA 0.194 4.531 4.320 0.027 0.000 0.252 274 K C 0.396 177.059 176.600 0.105 0.000 1.277 274 K CA 0.125 56.497 56.287 0.142 0.000 1.226 274 K CB 0.157 32.740 32.500 0.138 0.000 1.658 274 K HN 0.184 nan 8.250 nan 0.000 0.303 275 V N -3.046 116.868 119.914 0.000 0.000 3.330 275 V HA 0.223 4.359 4.120 0.027 0.000 0.309 275 V C 0.442 176.324 176.094 -0.353 0.000 1.481 275 V CA -0.206 62.053 62.300 -0.069 0.000 1.068 275 V CB -0.671 31.006 31.823 -0.243 0.000 0.935 275 V HN 0.305 nan 8.190 nan 0.000 0.453 276 F N 2.362 122.257 119.950 -0.092 0.000 2.664 276 F HA 0.332 4.875 4.527 0.027 0.000 0.303 276 F C 1.463 177.241 175.800 -0.036 0.000 1.092 276 F CA 0.168 58.094 58.000 -0.122 0.000 1.305 276 F CB 0.449 39.348 39.000 -0.168 0.000 1.054 276 F HN 0.354 nan 8.300 nan 0.000 0.565 277 D N -0.187 120.328 120.400 0.192 0.000 2.440 277 D HA 0.095 4.751 4.640 0.027 0.000 0.216 277 D C 0.006 176.460 176.300 0.256 0.000 1.150 277 D CA 0.013 54.128 54.000 0.191 0.000 0.832 277 D CB -0.458 40.447 40.800 0.174 0.000 0.992 277 D HN 0.207 nan 8.370 nan 0.000 0.502 278 F N -1.005 118.928 119.950 -0.027 0.000 2.686 278 F HA 0.720 5.264 4.527 0.027 0.000 0.311 278 F C -1.626 174.128 175.800 -0.076 0.000 1.128 278 F CA -1.485 56.496 58.000 -0.031 0.000 0.946 278 F CB 1.417 40.400 39.000 -0.029 0.000 1.336 278 F HN -0.194 nan 8.300 nan 0.000 0.457 279 E N 2.197 122.280 120.200 -0.195 0.000 2.256 279 E HA 0.559 4.925 4.350 0.027 0.000 0.268 279 E C -1.749 174.706 176.600 -0.242 0.000 0.877 279 E CA -0.807 55.408 56.400 -0.309 0.000 0.757 279 E CB 1.886 31.521 29.700 -0.108 0.000 1.183 279 E HN 0.835 nan 8.360 nan 0.000 0.418 280 L N 3.155 124.178 121.223 -0.332 0.000 2.397 280 L HA 0.244 4.600 4.340 0.027 0.000 0.271 280 L C 0.659 177.520 176.870 -0.014 0.000 1.148 280 L CA -0.350 54.389 54.840 -0.168 0.000 0.825 280 L CB 1.074 43.054 42.059 -0.133 0.000 1.117 280 L HN 0.613 nan 8.230 nan 0.000 0.456 281 S N 0.650 116.404 115.700 0.090 0.000 2.614 281 S HA 0.036 4.523 4.470 0.027 0.000 0.265 281 S C 1.195 175.813 174.600 0.030 0.000 1.303 281 S CA -0.140 58.097 58.200 0.061 0.000 1.000 281 S CB 1.492 64.742 63.200 0.083 0.000 0.935 281 S HN 0.661 nan 8.310 nan 0.000 0.551 282 S N 0.029 115.738 115.700 0.015 0.000 2.383 282 S HA -0.236 4.250 4.470 0.027 0.000 0.229 282 S C 1.931 176.536 174.600 0.009 0.000 1.030 282 S CA 1.834 60.038 58.200 0.008 0.000 1.002 282 S CB -0.754 62.446 63.200 0.000 0.000 0.829 282 S HN 0.825 nan 8.310 nan 0.000 0.467 283 Q N 0.155 119.963 119.800 0.013 0.000 2.050 283 Q HA -0.158 4.199 4.340 0.027 0.000 0.202 283 Q C 1.475 177.474 176.000 -0.001 0.000 0.980 283 Q CA 1.893 57.700 55.803 0.005 0.000 0.840 283 Q CB -0.247 28.499 28.738 0.012 0.000 0.898 283 Q HN 0.500 nan 8.270 nan 0.000 0.424 284 D N -0.047 120.369 120.400 0.025 0.000 2.123 284 D HA -0.176 4.481 4.640 0.027 0.000 0.196 284 D C 1.948 178.226 176.300 -0.037 0.000 0.992 284 D CA 1.145 55.156 54.000 0.018 0.000 0.833 284 D CB -0.078 40.776 40.800 0.090 0.000 0.954 284 D HN 0.331 nan 8.370 nan 0.000 0.455 285 M N 0.386 119.993 119.600 0.012 0.000 2.086 285 M HA -0.103 4.393 4.480 0.027 0.000 0.261 285 M C 2.252 178.568 176.300 0.026 0.000 1.067 285 M CA 1.209 56.554 55.300 0.076 0.000 1.116 285 M CB -1.378 31.282 32.600 0.100 0.000 1.348 285 M HN -0.048 nan 8.290 nan 0.000 0.407 286 T N 0.545 115.090 114.554 -0.015 0.000 2.788 286 T HA -0.108 4.259 4.350 0.027 0.000 0.268 286 T C 1.834 176.451 174.700 -0.138 0.000 1.044 286 T CA 1.885 63.958 62.100 -0.046 0.000 1.139 286 T CB -0.312 68.537 68.868 -0.032 0.000 0.867 286 T HN 0.418 nan 8.240 nan 0.000 0.454 287 T N 2.390 116.837 114.554 -0.178 0.000 2.708 287 T HA 0.044 4.411 4.350 0.027 0.000 0.266 287 T C 1.989 176.245 174.700 -0.740 0.000 1.037 287 T CA 0.885 62.785 62.100 -0.333 0.000 1.146 287 T CB -0.457 68.291 68.868 -0.199 0.000 0.865 287 T HN 0.247 nan 8.240 nan 0.000 0.435 288 L N 0.481 121.330 121.223 -0.623 0.000 2.083 288 L HA -0.043 4.314 4.340 0.027 0.000 0.209 288 L C 2.434 178.944 176.870 -0.600 0.000 1.083 288 L CA 1.038 55.368 54.840 -0.850 0.000 0.752 288 L CB -0.630 40.782 42.059 -1.078 0.000 0.899 288 L HN 0.240 nan 8.230 nan 0.000 0.433 289 L N -0.387 120.694 121.223 -0.237 0.000 2.187 289 L HA -0.200 4.157 4.340 0.027 0.000 0.213 289 L C 2.747 179.579 176.870 -0.064 0.000 1.100 289 L CA 1.399 56.244 54.840 0.008 0.000 0.765 289 L CB -0.578 41.528 42.059 0.077 0.000 0.904 289 L HN 0.414 nan 8.230 nan 0.000 0.437 290 S N -1.286 114.284 115.700 -0.216 0.000 2.515 290 S HA -0.148 4.338 4.470 0.027 0.000 0.231 290 S C 1.604 176.248 174.600 0.073 0.000 0.987 290 S CA 0.407 58.548 58.200 -0.098 0.000 0.936 290 S CB -0.439 62.683 63.200 -0.130 0.000 0.766 290 S HN 0.392 nan 8.310 nan 0.000 0.528 291 Y N 2.102 122.451 120.300 0.081 0.000 2.578 291 Y HA 0.351 4.917 4.550 0.027 0.000 0.297 291 Y C 0.982 177.025 175.900 0.238 0.000 1.176 291 Y CA -1.515 56.681 58.100 0.160 0.000 1.315 291 Y CB -1.716 36.861 38.460 0.195 0.000 1.031 291 Y HN 0.335 nan 8.280 nan 0.000 0.524 292 N N 2.185 121.065 118.700 0.299 0.000 2.356 292 N HA -0.071 4.685 4.740 0.027 0.000 0.252 292 N C 0.670 176.313 175.510 0.221 0.000 1.241 292 N CA 0.326 53.537 53.050 0.268 0.000 0.861 292 N CB 0.408 38.992 38.487 0.162 0.000 1.075 292 N HN 0.379 nan 8.380 nan 0.000 0.461 293 R N 1.428 122.074 120.500 0.244 0.000 2.566 293 R HA 0.275 4.632 4.340 0.027 0.000 0.388 293 R C -0.379 176.044 176.300 0.205 0.000 0.989 293 R CA -0.613 55.588 56.100 0.168 0.000 1.164 293 R CB -0.369 29.975 30.300 0.073 0.000 1.459 293 R HN 0.423 nan 8.270 nan 0.000 0.553 294 N N 0.966 119.790 118.700 0.207 0.000 2.716 294 N HA -0.215 4.542 4.740 0.027 0.000 0.250 294 N C -1.228 174.423 175.510 0.235 0.000 1.033 294 N CA 1.294 54.444 53.050 0.166 0.000 0.727 294 N CB -1.033 37.523 38.487 0.115 0.000 0.950 294 N HN 0.497 nan 8.380 nan 0.000 0.541 295 W N 1.604 122.996 121.300 0.154 0.000 2.331 295 W HA 0.342 5.020 4.660 0.030 0.000 0.306 295 W C 0.160 176.830 176.519 0.253 0.000 1.162 295 W CA -0.633 56.828 57.345 0.194 0.000 1.232 295 W CB 0.620 30.213 29.460 0.221 0.000 1.235 295 W HN -0.041 nan 8.180 nan 0.000 0.479 296 R N 5.027 125.228 120.500 -0.498 0.000 2.393 296 R HA 0.301 4.657 4.340 0.027 0.000 0.310 296 R C 0.662 176.510 176.300 -0.754 0.000 0.968 296 R CA -0.717 55.089 56.100 -0.490 0.000 0.867 296 R CB 1.918 32.050 30.300 -0.279 0.000 1.124 296 R HN 0.481 nan 8.270 nan 0.000 0.450 297 V N 1.106 120.739 119.914 -0.468 0.000 2.270 297 V HA -0.185 3.952 4.120 0.027 0.000 0.245 297 V C 0.720 177.082 176.094 0.446 0.000 1.043 297 V CA 1.377 63.686 62.300 0.015 0.000 1.014 297 V CB 0.060 32.034 31.823 0.252 0.000 0.645 297 V HN 0.773 nan 8.190 nan 0.000 0.447 298 C N 0.681 120.215 119.300 0.391 0.000 2.294 298 C HA 0.740 5.216 4.460 0.027 0.000 0.319 298 C C 1.103 176.370 174.990 0.463 0.000 1.164 298 C CA -0.338 59.004 59.018 0.539 0.000 1.497 298 C CB -0.014 28.176 27.740 0.749 0.000 2.061 298 C HN 0.518 nan 8.230 nan 0.000 0.438 299 A N 2.442 125.424 122.820 0.269 0.000 2.431 299 A HA 0.426 4.762 4.320 0.027 0.000 0.239 299 A C 0.842 178.638 177.584 0.354 0.000 1.230 299 A CA -0.104 52.148 52.037 0.359 0.000 0.928 299 A CB -0.140 18.959 19.000 0.165 0.000 1.006 299 A HN 1.036 nan 8.150 nan 0.000 0.520 300 L N -0.493 120.788 121.223 0.097 0.000 3.762 300 L HA -0.208 4.148 4.340 0.027 0.000 0.460 300 L C 0.780 177.648 176.870 -0.003 0.000 1.255 300 L CA 0.366 55.142 54.840 -0.107 0.000 0.783 300 L CB -1.564 40.200 42.059 -0.491 0.000 1.600 300 L HN 0.503 nan 8.230 nan 0.000 0.862 301 L N -0.502 120.656 121.223 -0.109 0.000 2.265 301 L HA -0.135 4.221 4.340 0.027 0.000 0.215 301 L C 2.162 178.945 176.870 -0.146 0.000 1.117 301 L CA 1.349 56.118 54.840 -0.117 0.000 0.782 301 L CB -0.408 41.557 42.059 -0.156 0.000 0.914 301 L HN 0.856 nan 8.230 nan 0.000 0.441 302 S N -2.256 113.357 115.700 -0.145 0.000 2.607 302 S HA -0.059 4.428 4.470 0.027 0.000 0.224 302 S C 1.224 175.758 174.600 -0.109 0.000 0.969 302 S CA 0.105 58.228 58.200 -0.128 0.000 0.927 302 S CB -0.427 62.688 63.200 -0.140 0.000 0.772 302 S HN 0.449 nan 8.310 nan 0.000 0.533 303 C N 2.133 121.369 119.300 -0.108 0.000 3.240 303 C HA 0.338 4.814 4.460 0.027 0.000 0.271 303 C C 2.243 177.113 174.990 -0.201 0.000 1.534 303 C CA -0.033 58.945 59.018 -0.066 0.000 1.796 303 C CB -1.048 26.718 27.740 0.044 0.000 2.892 303 C HN 0.792 nan 8.230 nan 0.000 0.566 304 T N -1.121 113.150 114.554 -0.472 0.000 3.098 304 T HA -0.106 4.261 4.350 0.027 0.000 0.266 304 T C 1.432 175.961 174.700 -0.284 0.000 1.145 304 T CA 1.714 63.291 62.100 -0.872 0.000 1.092 304 T CB -0.306 68.214 68.868 -0.581 0.000 0.908 304 T HN 0.589 nan 8.240 nan 0.000 0.526 305 S N -0.532 115.101 115.700 -0.112 0.000 2.540 305 S HA 0.133 4.620 4.470 0.027 0.000 0.218 305 S C 0.615 175.236 174.600 0.034 0.000 0.977 305 S CA -0.740 57.450 58.200 -0.017 0.000 0.918 305 S CB -0.565 62.606 63.200 -0.048 0.000 0.806 305 S HN 0.648 nan 8.310 nan 0.000 0.496 306 H N 3.116 122.170 119.070 -0.027 0.000 2.972 306 H HA 0.137 4.707 4.556 0.023 0.000 0.343 306 H C 1.304 176.656 175.328 0.039 0.000 1.054 306 H CA 1.066 57.119 56.048 0.009 0.000 1.412 306 H CB 1.002 30.783 29.762 0.032 0.000 1.385 306 H HN 0.404 nan 8.280 nan 0.000 0.600 307 K N 3.148 123.553 120.400 0.008 0.000 2.209 307 K HA -0.116 4.220 4.320 0.027 0.000 0.204 307 K C 0.113 176.823 176.600 0.183 0.000 1.048 307 K CA 1.779 58.113 56.287 0.079 0.000 0.940 307 K CB 0.300 32.785 32.500 -0.024 0.000 0.729 307 K HN 0.519 nan 8.250 nan 0.000 0.451 308 D N -0.002 120.631 120.400 0.388 0.000 2.388 308 D HA -0.037 4.619 4.640 0.027 0.000 0.221 308 D C -0.610 175.657 176.300 -0.056 0.000 1.133 308 D CA -0.270 53.780 54.000 0.082 0.000 0.831 308 D CB -0.128 40.669 40.800 -0.005 0.000 0.962 308 D HN 0.201 nan 8.370 nan 0.000 0.502 309 Y N 3.616 123.868 120.300 -0.080 0.000 2.805 309 Y HA -0.026 4.538 4.550 0.024 0.000 0.331 309 Y C -1.277 174.418 175.900 -0.342 0.000 1.241 309 Y CA -0.960 56.990 58.100 -0.250 0.000 1.546 309 Y CB 0.955 39.283 38.460 -0.219 0.000 1.248 309 Y HN -0.046 nan 8.280 nan 0.000 0.559 310 P HA -0.042 nan 4.420 nan 0.000 0.240 310 P C 0.100 177.053 177.300 -0.578 0.000 1.190 310 P CA 0.929 63.546 63.100 -0.806 0.000 0.781 310 P CB 0.229 31.393 31.700 -0.893 0.000 0.931 311 F N -1.349 118.188 119.950 -0.688 0.000 2.647 311 F HA 0.236 4.783 4.527 0.033 0.000 0.300 311 F C 2.013 177.827 175.800 0.023 0.000 1.106 311 F CA -0.635 57.210 58.000 -0.258 0.000 1.313 311 F CB -0.850 38.020 39.000 -0.218 0.000 1.007 311 F HN -0.039 nan 8.300 nan 0.000 0.536 312 H N 0.330 119.590 119.070 0.318 0.000 2.372 312 H HA 0.054 4.626 4.556 0.026 0.000 0.301 312 H C 0.587 176.011 175.328 0.159 0.000 1.065 312 H CA 0.574 56.771 56.048 0.249 0.000 1.364 312 H CB -0.161 29.723 29.762 0.204 0.000 1.406 312 H HN 0.254 nan 8.280 nan 0.000 0.521 313 E N 1.584 121.916 120.200 0.219 0.000 2.442 313 E HA -0.076 4.290 4.350 0.027 0.000 0.262 313 E C 1.132 177.830 176.600 0.164 0.000 1.004 313 E CA 0.071 56.548 56.400 0.129 0.000 0.928 313 E CB 1.128 30.839 29.700 0.019 0.000 0.937 313 E HN 0.507 nan 8.360 nan 0.000 0.446 314 E N 2.747 123.047 120.200 0.167 0.000 2.114 314 E HA -0.235 4.131 4.350 0.027 0.000 0.199 314 E C 0.237 177.040 176.600 0.338 0.000 1.008 314 E CA 1.508 58.051 56.400 0.238 0.000 0.810 314 E CB -0.011 29.860 29.700 0.286 0.000 0.739 314 E HN 0.450 nan 8.360 nan 0.000 0.456 315 F N 0.000 120.017 119.950 0.111 0.000 2.286 315 F HA 0.000 4.545 4.527 0.030 0.000 0.279 315 F CA 0.000 58.061 58.000 0.101 0.000 1.383 315 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574