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 2r24_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRLLLNNG 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 0.000 176.303 176.300 0.004 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 A N 0.998 123.811 122.820 -0.012 0.000 2.498 1 A HA 0.460 4.798 4.320 0.029 0.000 0.239 1 A C 0.974 178.544 177.584 -0.023 0.000 1.068 1 A CA 0.265 52.286 52.037 -0.028 0.000 0.766 1 A CB -0.115 18.868 19.000 -0.028 0.000 1.003 1 A HN 1.111 nan 8.150 nan 0.000 0.497 2 S N 1.669 117.325 115.700 -0.072 0.000 2.558 2 S HA 0.167 4.655 4.470 0.029 0.000 0.217 2 S C 0.724 175.304 174.600 -0.033 0.000 0.975 2 S CA 0.028 58.173 58.200 -0.091 0.000 0.912 2 S CB 0.038 63.080 63.200 -0.264 0.000 0.776 2 S HN 0.706 nan 8.310 nan 0.000 0.526 3 R N -0.111 120.365 120.500 -0.041 0.000 2.854 3 R HA 0.652 5.010 4.340 0.029 0.000 0.271 3 R C -1.868 174.397 176.300 -0.057 0.000 0.994 3 R CA -0.946 55.121 56.100 -0.055 0.000 0.945 3 R CB 1.495 31.760 30.300 -0.058 0.000 1.194 3 R HN 0.214 nan 8.270 nan 0.000 0.476 4 L N 2.119 123.293 121.223 -0.082 0.000 2.362 4 L HA 0.432 4.789 4.340 0.029 0.000 0.271 4 L C -1.092 175.735 176.870 -0.072 0.000 1.002 4 L CA -0.863 53.935 54.840 -0.070 0.000 0.818 4 L CB 1.834 43.851 42.059 -0.070 0.000 1.298 4 L HN 0.511 nan 8.230 nan 0.000 0.420 5 L N 4.807 126.002 121.223 -0.046 0.000 2.319 5 L HA 0.284 4.641 4.340 0.029 0.000 0.280 5 L C -0.711 176.145 176.870 -0.024 0.000 1.099 5 L CA -0.409 54.413 54.840 -0.030 0.000 0.828 5 L CB 1.281 43.328 42.059 -0.020 0.000 1.150 5 L HN 0.551 nan 8.230 nan 0.000 0.442 6 L N 4.046 125.264 121.223 -0.008 0.000 2.431 6 L HA 0.252 4.610 4.340 0.029 0.000 0.260 6 L C 1.277 178.158 176.870 0.019 0.000 1.098 6 L CA -0.049 54.798 54.840 0.011 0.000 0.800 6 L CB 0.786 42.871 42.059 0.044 0.000 1.210 6 L HN 0.661 nan 8.230 nan 0.000 0.465 7 N N 0.030 118.747 118.700 0.028 0.000 2.571 7 N HA -0.138 4.620 4.740 0.029 0.000 0.189 7 N C 0.504 176.039 175.510 0.042 0.000 1.154 7 N CA 0.656 53.725 53.050 0.033 0.000 0.907 7 N CB -0.561 37.948 38.487 0.037 0.000 0.977 7 N HN 0.633 nan 8.380 nan 0.000 0.449 8 N N -0.628 118.095 118.700 0.038 0.000 2.270 8 N HA 0.130 4.887 4.740 0.029 0.000 0.198 8 N C 1.113 176.633 175.510 0.017 0.000 1.117 8 N CA 0.455 53.520 53.050 0.024 0.000 0.845 8 N CB -0.193 38.292 38.487 -0.002 0.000 0.980 8 N HN 0.291 nan 8.380 nan 0.000 0.486 9 G N -0.879 107.933 108.800 0.021 0.000 2.179 9 G HA2 -0.211 3.766 3.960 0.029 0.000 0.260 9 G HA3 -0.211 3.766 3.960 0.029 0.000 0.260 9 G C 0.229 175.142 174.900 0.023 0.000 0.977 9 G CA 0.289 45.399 45.100 0.015 0.000 0.641 9 G HN 0.838 nan 8.290 nan 0.000 0.533 10 A N -0.054 122.792 122.820 0.044 0.000 2.302 10 A HA 0.719 5.056 4.320 0.029 0.000 0.285 10 A C 0.374 177.998 177.584 0.066 0.000 1.105 10 A CA -0.214 51.871 52.037 0.081 0.000 0.816 10 A CB 0.647 19.738 19.000 0.150 0.000 1.067 10 A HN 0.297 nan 8.150 nan 0.000 0.489 11 K N 1.495 121.931 120.400 0.060 0.000 2.213 11 K HA 0.407 4.745 4.320 0.029 0.000 0.270 11 K C -0.916 175.617 176.600 -0.113 0.000 1.002 11 K CA -0.109 56.167 56.287 -0.018 0.000 0.868 11 K CB 1.771 34.265 32.500 -0.010 0.000 1.093 11 K HN 0.794 nan 8.250 nan 0.000 0.454 12 M N 4.850 124.261 119.600 -0.315 0.000 2.205 12 M HA 0.316 4.813 4.480 0.029 0.000 0.344 12 M C -2.538 173.500 176.300 -0.436 0.000 1.085 12 M CA -1.985 52.834 55.300 -0.801 0.000 1.001 12 M CB 1.539 33.583 32.600 -0.928 0.000 1.626 12 M HN 0.173 nan 8.290 nan 0.000 0.442 13 P HA 0.022 nan 4.420 nan 0.000 0.268 13 P C 0.510 177.845 177.300 0.058 0.000 1.204 13 P CA 0.081 63.152 63.100 -0.048 0.000 0.768 13 P CB 0.155 31.916 31.700 0.103 0.000 0.842 14 I N 0.634 121.245 120.570 0.069 0.000 3.111 14 I HA 0.074 4.261 4.170 0.029 0.000 0.272 14 I C 0.259 176.444 176.117 0.114 0.000 1.268 14 I CA 0.940 62.287 61.300 0.079 0.000 1.467 14 I CB -0.160 37.867 38.000 0.045 0.000 1.087 14 I HN 0.097 nan 8.210 nan 0.000 0.467 15 L N 1.941 123.261 121.223 0.161 0.000 2.356 15 L HA 0.880 5.238 4.340 0.029 0.000 0.277 15 L C -0.155 176.795 176.870 0.132 0.000 0.996 15 L CA -0.190 54.716 54.840 0.109 0.000 0.822 15 L CB 1.475 43.572 42.059 0.063 0.000 1.256 15 L HN 0.118 nan 8.230 nan 0.000 0.413 16 G N 3.585 112.368 108.800 -0.029 0.000 2.730 16 G HA2 0.565 4.542 3.960 0.029 0.000 0.289 16 G HA3 0.565 4.542 3.960 0.029 0.000 0.289 16 G C -2.024 172.945 174.900 0.115 0.000 1.341 16 G CA -0.780 44.207 45.100 -0.188 0.000 0.932 16 G HN 0.613 nan 8.290 nan 0.000 0.481 17 L N 1.190 122.477 121.223 0.107 0.000 2.272 17 L HA 0.714 5.071 4.340 0.029 0.000 0.289 17 L C 0.786 177.669 176.870 0.022 0.000 1.032 17 L CA -0.271 54.584 54.840 0.024 0.000 0.810 17 L CB 0.990 42.944 42.059 -0.175 0.000 1.205 17 L HN 0.650 nan 8.230 nan 0.000 0.422 18 G N 1.827 110.655 108.800 0.047 0.000 2.476 18 G HA2 0.428 4.405 3.960 0.029 0.000 0.269 18 G HA3 0.428 4.405 3.960 0.029 0.000 0.269 18 G C 0.376 175.313 174.900 0.061 0.000 1.195 18 G CA 0.302 45.454 45.100 0.086 0.000 0.843 18 G HN 0.790 nan 8.290 nan 0.000 0.545 19 T N -2.703 111.914 114.554 0.105 0.000 3.144 19 T HA 0.065 4.433 4.350 0.029 0.000 0.290 19 T C 0.013 174.701 174.700 -0.020 0.000 0.966 19 T CA -0.528 61.618 62.100 0.078 0.000 0.907 19 T CB -0.098 68.871 68.868 0.169 0.000 1.152 19 T HN 0.444 nan 8.240 nan 0.000 0.532 20 W N 3.765 124.770 121.300 -0.492 0.000 2.303 20 W HA 0.473 5.153 4.660 0.033 0.000 0.318 20 W C 0.463 176.755 176.519 -0.378 0.000 1.362 20 W CA -0.576 56.239 57.345 -0.883 0.000 1.234 20 W CB 0.011 28.819 29.460 -1.087 0.000 1.248 20 W HN 0.408 nan 8.180 nan 0.000 0.546 21 K N 2.326 122.450 120.400 -0.460 0.000 3.509 21 K HA -0.162 4.175 4.320 0.029 0.000 0.302 21 K C 0.087 176.541 176.600 -0.243 0.000 1.355 21 K CA 0.912 56.914 56.287 -0.475 0.000 0.953 21 K CB -1.850 30.179 32.500 -0.785 0.000 1.321 21 K HN 0.362 nan 8.250 nan 0.000 0.461 22 S N 2.445 118.058 115.700 -0.144 0.000 2.422 22 S HA 0.262 4.749 4.470 0.029 0.000 0.283 22 S C -2.248 172.327 174.600 -0.042 0.000 1.163 22 S CA -1.008 57.141 58.200 -0.084 0.000 1.054 22 S CB 0.789 63.960 63.200 -0.050 0.000 0.967 22 S HN -0.016 nan 8.310 nan 0.000 0.499 23 P HA 0.099 nan 4.420 nan 0.000 0.267 23 P C -1.917 175.382 177.300 -0.002 0.000 1.200 23 P CA -1.248 61.840 63.100 -0.021 0.000 0.772 23 P CB 0.015 31.697 31.700 -0.030 0.000 0.855 24 P HA -0.115 nan 4.420 nan 0.000 0.218 24 P C 1.388 178.694 177.300 0.010 0.000 1.149 24 P CA 1.748 64.860 63.100 0.021 0.000 0.817 24 P CB -0.393 31.325 31.700 0.029 0.000 0.785 25 G N -0.803 107.999 108.800 0.003 0.000 2.813 25 G HA2 -0.134 3.843 3.960 0.029 0.000 0.209 25 G HA3 -0.134 3.843 3.960 0.029 0.000 0.209 25 G C 1.298 176.194 174.900 -0.008 0.000 1.150 25 G CA 0.235 45.334 45.100 -0.001 0.000 0.785 25 G HN 0.326 nan 8.290 nan 0.000 0.535 26 Q N -0.906 118.887 119.800 -0.013 0.000 2.280 26 Q HA 0.221 4.579 4.340 0.029 0.000 0.244 26 Q C 2.137 178.124 176.000 -0.022 0.000 0.847 26 Q CA -0.128 55.664 55.803 -0.020 0.000 0.945 26 Q CB 0.654 29.375 28.738 -0.028 0.000 1.115 26 Q HN 0.254 nan 8.270 nan 0.000 0.513 27 V N 0.893 120.798 119.914 -0.014 0.000 2.626 27 V HA -0.192 3.945 4.120 0.029 0.000 0.252 27 V C 1.790 177.876 176.094 -0.013 0.000 1.067 27 V CA 2.138 64.430 62.300 -0.013 0.000 1.081 27 V CB -0.154 31.673 31.823 0.006 0.000 0.686 27 V HN 0.375 nan 8.190 nan 0.000 0.468 28 T N -0.154 114.395 114.554 -0.008 0.000 2.737 28 T HA -0.209 4.159 4.350 0.029 0.000 0.265 28 T C 1.768 176.457 174.700 -0.018 0.000 1.038 28 T CA 1.878 63.974 62.100 -0.008 0.000 1.144 28 T CB -0.229 68.638 68.868 -0.003 0.000 0.866 28 T HN 0.704 nan 8.240 nan 0.000 0.434 29 E N 0.973 121.161 120.200 -0.020 0.000 2.077 29 E HA -0.139 4.229 4.350 0.029 0.000 0.193 29 E C 2.399 178.975 176.600 -0.039 0.000 0.989 29 E CA 1.014 57.399 56.400 -0.026 0.000 0.800 29 E CB -0.214 29.473 29.700 -0.022 0.000 0.746 29 E HN 0.456 nan 8.360 nan 0.000 0.452 30 A N 0.625 123.417 122.820 -0.047 0.000 1.883 30 A HA -0.168 4.170 4.320 0.029 0.000 0.217 30 A C 2.425 179.950 177.584 -0.099 0.000 1.186 30 A CA 1.711 53.704 52.037 -0.073 0.000 0.624 30 A CB -0.801 18.154 19.000 -0.075 0.000 0.822 30 A HN 0.238 nan 8.150 nan 0.000 0.444 31 V N 0.112 119.981 119.914 -0.074 0.000 2.358 31 V HA -0.262 3.876 4.120 0.029 0.000 0.246 31 V C 2.447 178.504 176.094 -0.062 0.000 1.047 31 V CA 2.278 64.534 62.300 -0.074 0.000 1.035 31 V CB -0.699 31.104 31.823 -0.032 0.000 0.658 31 V HN 0.536 nan 8.190 nan 0.000 0.452 32 K N -0.172 120.202 120.400 -0.044 0.000 2.009 32 K HA -0.172 4.166 4.320 0.029 0.000 0.210 32 K C 2.104 178.679 176.600 -0.041 0.000 1.049 32 K CA 1.691 57.959 56.287 -0.033 0.000 0.929 32 K CB -0.554 31.932 32.500 -0.023 0.000 0.714 32 K HN 0.322 nan 8.250 nan 0.000 0.440 33 V N 1.461 121.344 119.914 -0.052 0.000 2.332 33 V HA -0.286 3.852 4.120 0.029 0.000 0.248 33 V C 2.397 178.448 176.094 -0.072 0.000 1.055 33 V CA 2.042 64.311 62.300 -0.052 0.000 1.038 33 V CB -0.764 31.030 31.823 -0.048 0.000 0.651 33 V HN 0.397 nan 8.190 nan 0.000 0.450 34 A N -0.106 122.628 122.820 -0.142 0.000 1.883 34 A HA -0.224 4.114 4.320 0.029 0.000 0.217 34 A C 2.190 179.755 177.584 -0.031 0.000 1.186 34 A CA 2.180 54.077 52.037 -0.234 0.000 0.624 34 A CB -0.588 18.069 19.000 -0.571 0.000 0.822 34 A HN 0.513 nan 8.150 nan 0.000 0.444 35 I N -0.240 120.313 120.570 -0.028 0.000 2.226 35 I HA -0.232 3.956 4.170 0.029 0.000 0.245 35 I C 1.810 177.916 176.117 -0.017 0.000 1.100 35 I CA 1.437 62.743 61.300 0.009 0.000 1.374 35 I CB -0.425 37.581 38.000 0.010 0.000 1.057 35 I HN 0.258 nan 8.210 nan 0.000 0.413 36 D N 0.331 120.714 120.400 -0.028 0.000 2.144 36 D HA -0.134 4.524 4.640 0.029 0.000 0.199 36 D C 2.255 178.519 176.300 -0.060 0.000 0.984 36 D CA 1.123 55.104 54.000 -0.033 0.000 0.834 36 D CB -0.175 40.611 40.800 -0.024 0.000 0.955 36 D HN 0.142 nan 8.370 nan 0.000 0.465 37 V N -0.794 119.068 119.914 -0.086 0.000 2.871 37 V HA 0.133 4.270 4.120 0.029 0.000 0.256 37 V C 1.789 177.615 176.094 -0.447 0.000 1.082 37 V CA 1.443 63.645 62.300 -0.163 0.000 1.105 37 V CB 0.420 32.194 31.823 -0.080 0.000 0.713 37 V HN 0.459 nan 8.190 nan 0.000 0.473 38 G N -2.314 106.234 108.800 -0.420 0.000 2.370 38 G HA2 -0.158 3.819 3.960 0.029 0.000 0.174 38 G HA3 -0.158 3.819 3.960 0.029 0.000 0.174 38 G C -0.130 174.569 174.900 -0.335 0.000 1.002 38 G CA -0.534 44.276 45.100 -0.482 0.000 0.730 38 G HN 0.316 nan 8.290 nan 0.000 0.497 39 Y N 1.102 121.177 120.300 -0.374 0.000 2.497 39 Y HA 0.519 5.086 4.550 0.029 0.000 0.334 39 Y C 1.709 177.654 175.900 0.075 0.000 1.199 39 Y CA 0.191 58.299 58.100 0.014 0.000 1.425 39 Y CB 0.661 39.137 38.460 0.027 0.000 1.291 39 Y HN -0.011 nan 8.280 nan 0.000 0.562 40 R N 1.094 121.785 120.500 0.318 0.000 2.549 40 R HA 0.075 4.432 4.340 0.029 0.000 0.361 40 R C -0.776 175.735 176.300 0.351 0.000 0.969 40 R CA -0.101 56.156 56.100 0.262 0.000 1.158 40 R CB 0.100 30.521 30.300 0.202 0.000 1.456 40 R HN 0.792 nan 8.270 nan 0.000 0.540 41 H N 0.493 119.726 119.070 0.270 0.000 2.689 41 H HA 0.425 4.998 4.556 0.029 0.000 0.346 41 H C -1.044 174.442 175.328 0.263 0.000 1.037 41 H CA -0.677 55.542 56.048 0.285 0.000 1.234 41 H CB 1.293 31.190 29.762 0.225 0.000 1.572 41 H HN -0.185 nan 8.280 nan 0.000 0.524 42 I N 4.322 125.170 120.570 0.464 0.000 2.466 42 I HA 0.117 4.304 4.170 0.029 0.000 0.289 42 I C -0.436 175.868 176.117 0.312 0.000 1.026 42 I CA -0.595 60.858 61.300 0.256 0.000 1.078 42 I CB 1.448 39.545 38.000 0.163 0.000 1.249 42 I HN 0.731 nan 8.210 nan 0.000 0.429 43 D N 5.102 125.630 120.400 0.214 0.000 2.274 43 D HA 0.526 5.183 4.640 0.029 0.000 0.239 43 D C -0.789 175.655 176.300 0.240 0.000 1.104 43 D CA 0.133 54.279 54.000 0.243 0.000 0.840 43 D CB 0.974 41.902 40.800 0.214 0.000 1.100 43 D HN 0.508 nan 8.370 nan 0.000 0.477 44 C N 2.778 122.193 119.300 0.191 0.000 2.822 44 C HA 1.052 5.529 4.460 0.029 0.000 0.341 44 C C -0.354 174.590 174.990 -0.077 0.000 1.301 44 C CA -0.506 58.610 59.018 0.164 0.000 1.706 44 C CB 1.044 28.847 27.740 0.105 0.000 2.178 44 C HN 0.808 nan 8.230 nan 0.000 0.481 45 A N -0.847 121.802 122.820 -0.284 0.000 2.594 45 A HA 0.569 4.906 4.320 0.029 0.000 0.296 45 A C -0.100 177.323 177.584 -0.268 0.000 1.056 45 A CA -0.231 51.522 52.037 -0.473 0.000 0.693 45 A CB 0.155 18.488 19.000 -1.111 0.000 1.278 45 A HN 1.064 nan 8.150 nan 0.000 0.408 46 H N 1.200 120.170 119.070 -0.167 0.000 2.387 46 H HA -0.096 4.478 4.556 0.029 0.000 0.299 46 H C 1.569 176.778 175.328 -0.199 0.000 1.090 46 H CA 3.077 59.069 56.048 -0.094 0.000 1.332 46 H CB 0.315 30.066 29.762 -0.019 0.000 1.386 46 H HN 0.471 nan 8.280 nan 0.000 0.516 47 V N 0.220 119.808 119.914 -0.542 0.000 2.913 47 V HA -0.185 3.953 4.120 0.029 0.000 0.260 47 V C 1.185 177.093 176.094 -0.310 0.000 1.098 47 V CA 1.174 62.899 62.300 -0.958 0.000 1.121 47 V CB -0.810 30.119 31.823 -1.489 0.000 0.714 47 V HN 0.502 nan 8.190 nan 0.000 0.487 48 Y N 0.394 120.611 120.300 -0.138 0.000 2.571 48 Y HA 0.073 4.641 4.550 0.031 0.000 0.294 48 Y C 1.793 177.723 175.900 0.051 0.000 1.141 48 Y CA -0.100 58.033 58.100 0.056 0.000 1.308 48 Y CB -0.958 37.589 38.460 0.145 0.000 1.002 48 Y HN 0.473 nan 8.280 nan 0.000 0.551 49 Q N 0.138 120.000 119.800 0.103 0.000 2.494 49 Q HA -0.260 4.097 4.340 0.029 0.000 0.266 49 Q C -0.202 175.859 176.000 0.101 0.000 1.053 49 Q CA 0.813 56.666 55.803 0.084 0.000 1.029 49 Q CB -2.006 26.814 28.738 0.136 0.000 1.423 49 Q HN 0.701 nan 8.270 nan 0.000 0.516 50 N N -2.049 116.724 118.700 0.121 0.000 2.232 50 N HA 0.102 4.859 4.740 0.029 0.000 0.240 50 N C 0.459 176.027 175.510 0.096 0.000 1.307 50 N CA -0.134 52.978 53.050 0.104 0.000 0.859 50 N CB 0.310 38.863 38.487 0.110 0.000 1.260 50 N HN 0.181 nan 8.380 nan 0.000 0.501 51 E N 0.442 120.700 120.200 0.096 0.000 2.153 51 E HA -0.168 4.199 4.350 0.029 0.000 0.194 51 E C 0.979 177.616 176.600 0.061 0.000 0.988 51 E CA 0.855 57.305 56.400 0.083 0.000 0.811 51 E CB -0.032 29.723 29.700 0.092 0.000 0.746 51 E HN 0.379 nan 8.360 nan 0.000 0.466 52 N N 1.126 119.862 118.700 0.061 0.000 2.120 52 N HA -0.184 4.574 4.740 0.029 0.000 0.188 52 N C 1.440 176.970 175.510 0.033 0.000 1.024 52 N CA 1.373 54.449 53.050 0.043 0.000 0.852 52 N CB 0.120 38.633 38.487 0.045 0.000 1.003 52 N HN 0.052 nan 8.380 nan 0.000 0.424 53 E N -0.712 119.511 120.200 0.038 0.000 2.107 53 E HA -0.019 4.348 4.350 0.029 0.000 0.191 53 E C 2.044 178.658 176.600 0.024 0.000 0.982 53 E CA 0.529 56.945 56.400 0.028 0.000 0.809 53 E CB -0.141 29.576 29.700 0.029 0.000 0.756 53 E HN 0.107 nan 8.360 nan 0.000 0.459 54 V N 0.728 120.663 119.914 0.035 0.000 2.287 54 V HA -0.250 3.887 4.120 0.029 0.000 0.248 54 V C 2.297 178.401 176.094 0.017 0.000 1.053 54 V CA 2.093 64.411 62.300 0.031 0.000 1.027 54 V CB -1.194 30.661 31.823 0.053 0.000 0.646 54 V HN 0.455 nan 8.190 nan 0.000 0.447 55 G N -0.264 108.545 108.800 0.015 0.000 2.442 55 G HA2 -0.228 3.750 3.960 0.029 0.000 0.219 55 G HA3 -0.228 3.750 3.960 0.029 0.000 0.219 55 G C 1.659 176.557 174.900 -0.003 0.000 1.141 55 G CA 1.275 46.375 45.100 0.000 0.000 0.763 55 G HN 0.401 nan 8.290 nan 0.000 0.554 56 V N 1.364 121.280 119.914 0.003 0.000 2.407 56 V HA -0.127 4.010 4.120 0.029 0.000 0.248 56 V C 3.277 179.369 176.094 -0.003 0.000 1.055 56 V CA 1.986 64.287 62.300 0.000 0.000 1.049 56 V CB -0.742 31.083 31.823 0.004 0.000 0.662 56 V HN 0.498 nan 8.190 nan 0.000 0.455 57 A N -0.061 122.757 122.820 -0.002 0.000 1.873 57 A HA -0.137 4.200 4.320 0.029 0.000 0.215 57 A C 2.173 179.753 177.584 -0.006 0.000 1.186 57 A CA 1.758 53.792 52.037 -0.005 0.000 0.616 57 A CB -0.489 18.506 19.000 -0.007 0.000 0.823 57 A HN 0.484 nan 8.150 nan 0.000 0.442 58 I N -0.496 120.071 120.570 -0.005 0.000 2.179 58 I HA -0.283 3.905 4.170 0.029 0.000 0.242 58 I C 2.736 178.845 176.117 -0.013 0.000 1.088 58 I CA 1.250 62.545 61.300 -0.008 0.000 1.357 58 I CB -0.327 37.664 38.000 -0.015 0.000 1.051 58 I HN 0.321 nan 8.210 nan 0.000 0.409 59 Q N 0.588 120.379 119.800 -0.015 0.000 2.124 59 Q HA -0.227 4.131 4.340 0.029 0.000 0.202 59 Q C 2.075 178.069 176.000 -0.010 0.000 0.977 59 Q CA 1.560 57.354 55.803 -0.015 0.000 0.850 59 Q CB -0.275 28.454 28.738 -0.015 0.000 0.901 59 Q HN 0.599 nan 8.270 nan 0.000 0.429 60 E N 0.152 120.348 120.200 -0.008 0.000 2.106 60 E HA -0.136 4.231 4.350 0.029 0.000 0.192 60 E C 1.913 178.510 176.600 -0.005 0.000 0.984 60 E CA 0.643 57.039 56.400 -0.006 0.000 0.806 60 E CB 0.163 29.859 29.700 -0.005 0.000 0.750 60 E HN 0.104 nan 8.360 nan 0.000 0.458 61 K N 0.508 120.905 120.400 -0.005 0.000 2.217 61 K HA -0.036 4.301 4.320 0.029 0.000 0.202 61 K C 2.149 178.748 176.600 -0.001 0.000 1.051 61 K CA 0.527 56.813 56.287 -0.002 0.000 0.952 61 K CB -0.113 32.386 32.500 -0.000 0.000 0.736 61 K HN 0.196 nan 8.250 nan 0.000 0.453 62 L N 0.445 121.666 121.223 -0.003 0.000 2.056 62 L HA -0.065 4.292 4.340 0.029 0.000 0.207 62 L C 2.769 179.638 176.870 -0.002 0.000 1.078 62 L CA 1.036 55.874 54.840 -0.003 0.000 0.749 62 L CB -0.312 41.742 42.059 -0.010 0.000 0.901 62 L HN 0.136 nan 8.230 nan 0.000 0.433 63 R N 0.624 121.122 120.500 -0.004 0.000 2.115 63 R HA -0.146 4.212 4.340 0.029 0.000 0.226 63 R C 1.774 178.073 176.300 -0.001 0.000 1.100 63 R CA 1.252 57.351 56.100 -0.003 0.000 0.980 63 R CB -0.009 30.288 30.300 -0.004 0.000 0.875 63 R HN 0.418 nan 8.270 nan 0.000 0.445 64 E N 0.486 120.685 120.200 -0.001 0.000 2.418 64 E HA -0.103 4.264 4.350 0.029 0.000 0.197 64 E C -0.123 176.478 176.600 0.001 0.000 1.026 64 E CA 0.179 56.578 56.400 -0.000 0.000 0.862 64 E CB 0.208 29.907 29.700 -0.001 0.000 0.799 64 E HN 0.314 nan 8.360 nan 0.000 0.518 65 Q N -0.972 118.830 119.800 0.002 0.000 2.487 65 Q HA -0.207 4.151 4.340 0.029 0.000 0.279 65 Q C 0.875 176.878 176.000 0.005 0.000 1.228 65 Q CA 0.198 56.003 55.803 0.004 0.000 0.873 65 Q CB -1.836 26.904 28.738 0.004 0.000 1.260 65 Q HN 0.202 nan 8.270 nan 0.000 0.471 66 V N -1.054 118.863 119.914 0.005 0.000 2.591 66 V HA -0.063 4.074 4.120 0.029 0.000 0.249 66 V C 1.018 177.118 176.094 0.010 0.000 1.053 66 V CA 1.689 63.993 62.300 0.005 0.000 1.068 66 V CB 0.463 32.287 31.823 0.003 0.000 0.689 66 V HN 0.396 nan 8.190 nan 0.000 0.462 67 V N -3.197 116.724 119.914 0.013 0.000 3.114 67 V HA 0.591 4.729 4.120 0.029 0.000 0.308 67 V C -0.961 175.144 176.094 0.019 0.000 1.168 67 V CA -1.413 60.899 62.300 0.020 0.000 1.015 67 V CB 2.141 33.981 31.823 0.028 0.000 1.050 67 V HN 0.094 nan 8.190 nan 0.000 0.433 68 K N 0.438 120.853 120.400 0.025 0.000 2.123 68 K HA 0.557 4.895 4.320 0.029 0.000 0.248 68 K C 0.686 177.304 176.600 0.031 0.000 0.969 68 K CA -0.938 55.364 56.287 0.025 0.000 0.882 68 K CB 2.012 34.529 32.500 0.029 0.000 1.080 68 K HN 0.753 nan 8.250 nan 0.000 0.441 69 R N 2.028 122.545 120.500 0.027 0.000 2.091 69 R HA -0.167 4.190 4.340 0.029 0.000 0.238 69 R C 1.597 177.935 176.300 0.062 0.000 1.136 69 R CA 2.084 58.195 56.100 0.019 0.000 0.959 69 R CB -0.156 30.150 30.300 0.010 0.000 0.856 69 R HN 0.745 nan 8.270 nan 0.000 0.437 70 E N 0.375 120.628 120.200 0.089 0.000 2.409 70 E HA -0.193 4.175 4.350 0.029 0.000 0.198 70 E C 0.791 177.451 176.600 0.100 0.000 1.024 70 E CA 1.246 57.712 56.400 0.110 0.000 0.861 70 E CB -0.124 29.626 29.700 0.084 0.000 0.788 70 E HN 0.613 nan 8.360 nan 0.000 0.521 71 E N 0.525 120.775 120.200 0.083 0.000 2.442 71 E HA 0.174 4.542 4.350 0.029 0.000 0.195 71 E C 0.477 177.150 176.600 0.121 0.000 1.030 71 E CA -0.079 56.375 56.400 0.090 0.000 0.869 71 E CB 0.343 30.083 29.700 0.067 0.000 0.857 71 E HN 0.213 nan 8.360 nan 0.000 0.505 72 L N 0.609 121.899 121.223 0.111 0.000 2.360 72 L HA 0.377 4.734 4.340 0.029 0.000 0.271 72 L C -0.625 176.347 176.870 0.170 0.000 1.057 72 L CA -0.780 54.139 54.840 0.133 0.000 0.803 72 L CB 0.921 43.020 42.059 0.067 0.000 1.207 72 L HN -0.044 nan 8.230 nan 0.000 0.445 73 F N 3.760 123.747 119.950 0.061 0.000 2.610 73 F HA 0.493 5.037 4.527 0.029 0.000 0.355 73 F C -0.756 175.070 175.800 0.043 0.000 1.140 73 F CA -0.623 57.389 58.000 0.019 0.000 1.037 73 F CB 0.758 39.731 39.000 -0.046 0.000 1.287 73 F HN 0.066 nan 8.300 nan 0.000 0.457 74 I N 6.983 127.466 120.570 -0.145 0.000 2.378 74 I HA 0.436 4.624 4.170 0.029 0.000 0.291 74 I C -0.619 175.453 176.117 -0.076 0.000 0.992 74 I CA -0.942 60.343 61.300 -0.025 0.000 1.154 74 I CB 1.347 39.297 38.000 -0.084 0.000 1.315 74 I HN 0.149 nan 8.210 nan 0.000 0.448 75 V N 5.139 125.109 119.914 0.094 0.000 2.495 75 V HA 0.640 4.777 4.120 0.029 0.000 0.298 75 V C 0.128 176.285 176.094 0.105 0.000 1.031 75 V CA -0.319 62.046 62.300 0.109 0.000 0.871 75 V CB 1.941 33.906 31.823 0.237 0.000 0.988 75 V HN 0.905 nan 8.190 nan 0.000 0.432 76 S N 3.761 119.536 115.700 0.124 0.000 2.806 76 S HA 0.782 5.270 4.470 0.029 0.000 0.306 76 S C -1.429 173.209 174.600 0.062 0.000 1.167 76 S CA -0.809 57.460 58.200 0.115 0.000 0.847 76 S CB 2.056 65.353 63.200 0.161 0.000 1.216 76 S HN 0.712 nan 8.310 nan 0.000 0.532 77 K N 1.009 121.375 120.400 -0.056 0.000 2.498 77 K HA 0.455 4.793 4.320 0.029 0.000 0.254 77 K C -1.702 174.785 176.600 -0.188 0.000 0.933 77 K CA -0.756 55.346 56.287 -0.308 0.000 0.806 77 K CB 1.995 34.229 32.500 -0.444 0.000 1.301 77 K HN 0.442 nan 8.250 nan 0.000 0.432 78 L N 3.271 124.242 121.223 -0.420 0.000 2.313 78 L HA 0.259 4.616 4.340 0.029 0.000 0.282 78 L C -0.328 176.671 176.870 0.216 0.000 1.092 78 L CA -0.065 54.709 54.840 -0.110 0.000 0.831 78 L CB 0.291 42.174 42.059 -0.294 0.000 1.159 78 L HN 0.641 nan 8.230 nan 0.000 0.442 79 W N 5.789 127.201 121.300 0.187 0.000 2.161 79 W HA 0.099 4.783 4.660 0.040 0.000 0.344 79 W C 0.782 177.360 176.519 0.099 0.000 1.262 79 W CA -0.923 56.509 57.345 0.145 0.000 1.270 79 W CB 1.374 30.913 29.460 0.133 0.000 1.126 79 W HN 0.664 nan 8.180 nan 0.000 0.598 80 C N 1.379 119.671 119.300 -1.681 0.000 2.419 80 C HA -0.195 4.282 4.460 0.029 0.000 0.281 80 C C 2.515 176.908 174.990 -0.995 0.000 1.336 80 C CA 1.816 59.840 59.018 -1.656 0.000 1.770 80 C CB -1.785 24.269 27.740 -2.810 0.000 1.929 80 C HN 0.747 nan 8.230 nan 0.000 0.509 81 T N -3.288 110.897 114.554 -0.614 0.000 3.148 81 T HA -0.003 4.365 4.350 0.029 0.000 0.253 81 T C 0.520 174.974 174.700 -0.411 0.000 1.134 81 T CA 0.738 62.636 62.100 -0.336 0.000 1.051 81 T CB -0.515 68.244 68.868 -0.182 0.000 0.959 81 T HN 0.620 nan 8.240 nan 0.000 0.525 82 Y N -0.159 120.176 120.300 0.058 0.000 2.713 82 Y HA 0.425 4.992 4.550 0.028 0.000 0.269 82 Y C 1.647 177.643 175.900 0.160 0.000 1.106 82 Y CA -1.299 56.872 58.100 0.118 0.000 1.174 82 Y CB -0.386 38.152 38.460 0.129 0.000 1.186 82 Y HN 0.404 nan 8.280 nan 0.000 0.555 83 H N -0.569 118.518 119.070 0.028 0.000 2.502 83 H HA 0.007 4.573 4.556 0.016 0.000 0.283 83 H C 0.251 175.607 175.328 0.047 0.000 1.015 83 H CA 0.049 56.110 56.048 0.020 0.000 1.298 83 H CB 0.541 30.283 29.762 -0.033 0.000 1.411 83 H HN 0.268 nan 8.280 nan 0.000 0.556 84 E N 1.300 121.601 120.200 0.169 0.000 2.452 84 E HA -0.048 4.319 4.350 0.029 0.000 0.261 84 E C 0.986 177.644 176.600 0.097 0.000 0.987 84 E CA 0.116 56.583 56.400 0.112 0.000 0.926 84 E CB 0.699 30.452 29.700 0.089 0.000 0.934 84 E HN 0.197 nan 8.360 nan 0.000 0.452 85 K N 1.763 122.206 120.400 0.071 0.000 2.089 85 K HA -0.195 4.142 4.320 0.029 0.000 0.210 85 K C 1.721 178.351 176.600 0.049 0.000 1.048 85 K CA 1.534 57.852 56.287 0.052 0.000 0.926 85 K CB -0.141 32.383 32.500 0.041 0.000 0.714 85 K HN 0.669 nan 8.250 nan 0.000 0.448 86 G N 0.044 108.878 108.800 0.055 0.000 2.744 86 G HA2 -0.081 3.897 3.960 0.029 0.000 0.211 86 G HA3 -0.081 3.897 3.960 0.029 0.000 0.211 86 G C 1.170 176.112 174.900 0.069 0.000 1.143 86 G CA 0.106 45.237 45.100 0.051 0.000 0.788 86 G HN 0.121 nan 8.290 nan 0.000 0.534 87 L N 0.027 121.314 121.223 0.106 0.000 2.590 87 L HA 0.148 4.505 4.340 0.029 0.000 0.227 87 L C 2.469 179.422 176.870 0.138 0.000 1.099 87 L CA -0.158 54.779 54.840 0.162 0.000 0.872 87 L CB 0.317 42.534 42.059 0.264 0.000 1.088 87 L HN 0.017 nan 8.230 nan 0.000 0.479 88 V N 0.560 120.532 119.914 0.097 0.000 2.307 88 V HA -0.280 3.858 4.120 0.029 0.000 0.245 88 V C 2.563 178.672 176.094 0.025 0.000 1.045 88 V CA 1.887 64.234 62.300 0.079 0.000 1.024 88 V CB -0.348 31.506 31.823 0.051 0.000 0.651 88 V HN 0.429 nan 8.190 nan 0.000 0.449 89 K N 0.294 120.693 120.400 -0.002 0.000 2.057 89 K HA -0.133 4.205 4.320 0.029 0.000 0.207 89 K C 2.159 178.715 176.600 -0.075 0.000 1.049 89 K CA 1.625 57.885 56.287 -0.046 0.000 0.931 89 K CB -0.635 31.841 32.500 -0.039 0.000 0.714 89 K HN 0.468 nan 8.250 nan 0.000 0.440 90 G N 0.300 109.070 108.800 -0.051 0.000 2.442 90 G HA2 -0.267 3.710 3.960 0.029 0.000 0.219 90 G HA3 -0.267 3.710 3.960 0.029 0.000 0.219 90 G C 1.527 176.325 174.900 -0.170 0.000 1.141 90 G CA 0.945 46.001 45.100 -0.074 0.000 0.763 90 G HN 0.451 nan 8.290 nan 0.000 0.554 91 A N -0.311 122.366 122.820 -0.237 0.000 1.929 91 A HA -0.038 4.299 4.320 0.029 0.000 0.216 91 A C 2.545 179.964 177.584 -0.275 0.000 1.176 91 A CA 1.648 53.414 52.037 -0.452 0.000 0.628 91 A CB -1.094 17.575 19.000 -0.552 0.000 0.816 91 A HN 0.481 nan 8.150 nan 0.000 0.444 92 C N -0.499 118.679 119.300 -0.204 0.000 2.446 92 C HA -0.114 4.364 4.460 0.029 0.000 0.277 92 C C 2.757 177.569 174.990 -0.296 0.000 1.275 92 C CA 1.568 60.357 59.018 -0.382 0.000 1.727 92 C CB -1.383 26.058 27.740 -0.498 0.000 2.010 92 C HN 0.684 nan 8.230 nan 0.000 0.486 93 Q N 0.160 119.836 119.800 -0.207 0.000 2.167 93 Q HA -0.199 4.158 4.340 0.029 0.000 0.202 93 Q C 2.189 178.109 176.000 -0.134 0.000 0.970 93 Q CA 1.702 57.413 55.803 -0.153 0.000 0.855 93 Q CB -0.134 28.539 28.738 -0.109 0.000 0.911 93 Q HN 0.567 nan 8.270 nan 0.000 0.438 94 K N 0.381 120.688 120.400 -0.155 0.000 2.026 94 K HA -0.102 4.236 4.320 0.029 0.000 0.208 94 K C 1.935 178.481 176.600 -0.091 0.000 1.048 94 K CA 1.865 58.077 56.287 -0.125 0.000 0.929 94 K CB -0.614 31.769 32.500 -0.196 0.000 0.713 94 K HN 0.000 nan 8.250 nan 0.000 0.439 95 T N 1.327 115.808 114.554 -0.122 0.000 2.720 95 T HA -0.090 4.278 4.350 0.029 0.000 0.268 95 T C 1.670 176.323 174.700 -0.077 0.000 1.037 95 T CA 1.606 63.671 62.100 -0.059 0.000 1.144 95 T CB -0.218 68.617 68.868 -0.055 0.000 0.864 95 T HN 0.140 nan 8.240 nan 0.000 0.444 96 L N 0.652 121.798 121.223 -0.128 0.000 2.083 96 L HA -0.099 4.258 4.340 0.029 0.000 0.209 96 L C 2.847 179.669 176.870 -0.081 0.000 1.083 96 L CA 1.187 55.953 54.840 -0.123 0.000 0.752 96 L CB -0.550 41.424 42.059 -0.143 0.000 0.899 96 L HN 0.291 nan 8.230 nan 0.000 0.433 97 S N -0.362 115.299 115.700 -0.065 0.000 2.368 97 S HA -0.194 4.293 4.470 0.029 0.000 0.224 97 S C 1.636 176.224 174.600 -0.020 0.000 1.029 97 S CA 1.555 59.732 58.200 -0.039 0.000 0.988 97 S CB -0.156 63.025 63.200 -0.031 0.000 0.838 97 S HN 0.376 nan 8.310 nan 0.000 0.462 98 D N 1.223 121.621 120.400 -0.004 0.000 2.117 98 D HA 0.005 4.663 4.640 0.029 0.000 0.198 98 D C 1.797 178.100 176.300 0.005 0.000 0.982 98 D CA 0.920 54.932 54.000 0.019 0.000 0.828 98 D CB -0.354 40.481 40.800 0.057 0.000 0.967 98 D HN 0.391 nan 8.370 nan 0.000 0.464 99 L N -0.082 121.134 121.223 -0.013 0.000 2.478 99 L HA 0.016 4.373 4.340 0.029 0.000 0.223 99 L C 0.387 177.231 176.870 -0.043 0.000 1.140 99 L CA 0.306 55.131 54.840 -0.025 0.000 0.842 99 L CB -0.203 41.829 42.059 -0.044 0.000 0.953 99 L HN 0.009 nan 8.230 nan 0.000 0.452 100 K N 0.388 120.761 120.400 -0.044 0.000 3.125 100 K HA -0.171 4.166 4.320 0.029 0.000 0.268 100 K C -0.619 175.936 176.600 -0.075 0.000 1.078 100 K CA 0.374 56.631 56.287 -0.049 0.000 0.775 100 K CB -1.660 30.820 32.500 -0.033 0.000 1.253 100 K HN 0.254 nan 8.250 nan 0.000 0.486 101 L N -0.400 120.760 121.223 -0.104 0.000 2.301 101 L HA 0.345 4.703 4.340 0.029 0.000 0.264 101 L C 1.049 177.837 176.870 -0.137 0.000 1.016 101 L CA -0.744 54.001 54.840 -0.158 0.000 0.821 101 L CB 1.405 43.321 42.059 -0.239 0.000 1.346 101 L HN 0.137 nan 8.230 nan 0.000 0.429 102 D N -1.598 118.717 120.400 -0.141 0.000 2.407 102 D HA 0.083 4.740 4.640 0.029 0.000 0.208 102 D C -0.519 175.800 176.300 0.031 0.000 1.083 102 D CA 0.251 54.228 54.000 -0.039 0.000 0.844 102 D CB 0.193 41.010 40.800 0.028 0.000 0.967 102 D HN 0.376 nan 8.370 nan 0.000 0.506 103 Y N -1.945 118.287 120.300 -0.113 0.000 2.592 103 Y HA 0.576 5.143 4.550 0.028 0.000 0.334 103 Y C -1.903 173.899 175.900 -0.163 0.000 1.136 103 Y CA -1.781 56.233 58.100 -0.145 0.000 1.042 103 Y CB 0.645 39.023 38.460 -0.137 0.000 1.325 103 Y HN -0.268 nan 8.280 nan 0.000 0.457 104 L N 3.206 124.375 121.223 -0.090 0.000 2.325 104 L HA 0.364 4.722 4.340 0.029 0.000 0.279 104 L C 0.812 177.643 176.870 -0.064 0.000 1.054 104 L CA -0.230 54.515 54.840 -0.158 0.000 0.804 104 L CB 1.225 43.181 42.059 -0.172 0.000 1.200 104 L HN 0.933 nan 8.230 nan 0.000 0.436 105 D N 1.400 121.645 120.400 -0.258 0.000 2.194 105 D HA -0.010 4.648 4.640 0.029 0.000 0.204 105 D C 0.087 176.144 176.300 -0.405 0.000 0.964 105 D CA 1.155 54.884 54.000 -0.452 0.000 0.846 105 D CB 0.734 40.819 40.800 -1.191 0.000 0.962 105 D HN 0.135 nan 8.370 nan 0.000 0.490 106 L N -0.108 120.952 121.223 -0.272 0.000 2.526 106 L HA 0.328 4.685 4.340 0.029 0.000 0.263 106 L C -2.049 174.866 176.870 0.076 0.000 0.943 106 L CA -0.913 53.897 54.840 -0.050 0.000 0.859 106 L CB 2.172 44.271 42.059 0.068 0.000 1.313 106 L HN -0.225 nan 8.230 nan 0.000 0.406 107 Y N 4.993 125.240 120.300 -0.089 0.000 2.361 107 Y HA 0.744 5.311 4.550 0.027 0.000 0.337 107 Y C -1.501 174.357 175.900 -0.070 0.000 0.965 107 Y CA -0.989 57.058 58.100 -0.088 0.000 1.091 107 Y CB 1.527 39.918 38.460 -0.116 0.000 1.182 107 Y HN 0.577 nan 8.280 nan 0.000 0.450 108 L N 6.611 127.647 121.223 -0.312 0.000 2.334 108 L HA 0.535 4.892 4.340 0.029 0.000 0.273 108 L C -0.417 176.229 176.870 -0.375 0.000 1.013 108 L CA -1.072 53.612 54.840 -0.261 0.000 0.816 108 L CB 1.980 43.924 42.059 -0.192 0.000 1.278 108 L HN 0.536 nan 8.230 nan 0.000 0.431 109 I N 1.657 122.101 120.570 -0.210 0.000 2.436 109 I HA -0.036 4.152 4.170 0.029 0.000 0.289 109 I C 1.258 177.378 176.117 0.006 0.000 1.083 109 I CA 0.133 61.364 61.300 -0.116 0.000 1.372 109 I CB 0.612 38.614 38.000 0.004 0.000 1.408 109 I HN 0.711 nan 8.210 nan 0.000 0.516 110 H N 5.714 124.751 119.070 -0.055 0.000 2.353 110 H HA -0.056 4.516 4.556 0.028 0.000 0.300 110 H C -0.339 174.852 175.328 -0.228 0.000 1.090 110 H CA 1.266 57.270 56.048 -0.074 0.000 1.327 110 H CB 0.435 30.276 29.762 0.131 0.000 1.383 110 H HN 0.543 nan 8.280 nan 0.000 0.508 111 W N -1.886 119.480 121.300 0.111 0.000 3.083 111 W HA 0.253 4.927 4.660 0.024 0.000 0.333 111 W C -1.876 174.613 176.519 -0.051 0.000 1.217 111 W CA -2.005 55.316 57.345 -0.040 0.000 1.170 111 W CB 1.297 30.557 29.460 -0.334 0.000 1.437 111 W HN -0.186 nan 8.180 nan 0.000 0.557 112 P HA -0.032 nan 4.420 nan 0.000 0.229 112 P C 0.533 177.723 177.300 -0.183 0.000 1.160 112 P CA 0.994 63.882 63.100 -0.353 0.000 0.777 112 P CB -0.023 31.093 31.700 -0.973 0.000 0.814 113 T N -1.738 112.587 114.554 -0.382 0.000 2.780 113 T HA 0.558 4.925 4.350 0.029 0.000 0.294 113 T C 0.678 174.848 174.700 -0.884 0.000 0.949 113 T CA -0.721 60.922 62.100 -0.761 0.000 1.074 113 T CB 1.227 69.490 68.868 -1.008 0.000 0.910 113 T HN -0.006 nan 8.240 nan 0.000 0.501 114 G N 2.561 111.059 108.800 -0.502 0.000 2.395 114 G HA2 0.562 4.540 3.960 0.029 0.000 0.283 114 G HA3 0.562 4.540 3.960 0.029 0.000 0.283 114 G C -0.966 173.893 174.900 -0.068 0.000 1.178 114 G CA -0.613 44.117 45.100 -0.618 0.000 0.837 114 G HN 0.580 nan 8.290 nan 0.000 0.518 115 F N -0.024 119.729 119.950 -0.329 0.000 2.523 115 F HA 0.496 5.036 4.527 0.022 0.000 0.329 115 F C 0.726 176.445 175.800 -0.134 0.000 1.061 115 F CA -2.088 55.801 58.000 -0.185 0.000 0.967 115 F CB 1.821 40.677 39.000 -0.240 0.000 1.218 115 F HN 0.376 nan 8.300 nan 0.000 0.480 116 K N 3.197 123.669 120.400 0.120 0.000 2.530 116 K HA 0.053 4.390 4.320 0.029 0.000 0.280 116 K C -2.549 174.066 176.600 0.026 0.000 1.004 116 K CA -0.932 55.383 56.287 0.046 0.000 1.071 116 K CB 0.223 32.736 32.500 0.022 0.000 0.876 116 K HN 0.146 nan 8.250 nan 0.000 0.487 117 P HA 0.228 nan 4.420 nan 0.000 0.275 117 P C -0.338 176.949 177.300 -0.022 0.000 1.228 117 P CA -0.204 62.864 63.100 -0.054 0.000 0.786 117 P CB 1.384 33.063 31.700 -0.034 0.000 0.927 118 G N 1.209 109.988 108.800 -0.035 0.000 2.345 118 G HA2 0.038 4.015 3.960 0.029 0.000 0.285 118 G HA3 0.038 4.015 3.960 0.029 0.000 0.285 118 G C -0.121 174.796 174.900 0.027 0.000 1.297 118 G CA -0.420 44.685 45.100 0.009 0.000 0.875 118 G HN 0.284 nan 8.290 nan 0.000 0.506 119 K N 0.202 120.619 120.400 0.029 0.000 2.314 119 K HA 0.137 4.474 4.320 0.029 0.000 0.198 119 K C 0.679 177.245 176.600 -0.057 0.000 1.045 119 K CA 0.558 56.853 56.287 0.014 0.000 0.988 119 K CB 0.005 32.504 32.500 -0.001 0.000 0.783 119 K HN 0.574 nan 8.250 nan 0.000 0.484 120 E N 0.404 120.599 120.200 -0.009 0.000 2.289 120 E HA 0.025 4.393 4.350 0.029 0.000 0.278 120 E C 0.402 177.103 176.600 0.167 0.000 1.032 120 E CA -0.415 55.984 56.400 -0.002 0.000 0.854 120 E CB 0.469 30.202 29.700 0.054 0.000 1.046 120 E HN -0.047 nan 8.360 nan 0.000 0.409 121 F N 1.289 121.349 119.950 0.184 0.000 2.293 121 F HA -0.016 4.527 4.527 0.026 0.000 0.300 121 F C 0.740 176.670 175.800 0.216 0.000 1.086 121 F CA 0.654 58.783 58.000 0.214 0.000 1.375 121 F CB -0.037 38.941 39.000 -0.035 0.000 1.045 121 F HN 0.350 nan 8.300 nan 0.000 0.516 122 F N 1.477 121.685 119.950 0.429 0.000 2.686 122 F HA 0.342 4.889 4.527 0.034 0.000 0.365 122 F C -2.429 173.379 175.800 0.014 0.000 1.196 122 F CA -2.888 55.224 58.000 0.187 0.000 1.198 122 F CB 0.587 39.661 39.000 0.123 0.000 1.454 122 F HN -0.294 nan 8.300 nan 0.000 0.539 123 P HA 0.187 nan 4.420 nan 0.000 0.276 123 P C -0.636 176.637 177.300 -0.046 0.000 1.243 123 P CA 0.238 63.352 63.100 0.023 0.000 0.768 123 P CB 1.411 33.119 31.700 0.014 0.000 0.856 124 L N 3.033 124.243 121.223 -0.021 0.000 2.333 124 L HA 0.449 4.806 4.340 0.029 0.000 0.269 124 L C 0.904 177.748 176.870 -0.042 0.000 1.010 124 L CA -0.976 53.836 54.840 -0.047 0.000 0.818 124 L CB 1.593 43.632 42.059 -0.033 0.000 1.306 124 L HN 0.352 nan 8.230 nan 0.000 0.430 125 D N -0.605 119.763 120.400 -0.053 0.000 2.529 125 D HA 0.066 4.723 4.640 0.029 0.000 0.273 125 D C 0.708 176.986 176.300 -0.036 0.000 1.197 125 D CA -0.566 53.408 54.000 -0.042 0.000 1.070 125 D CB 0.416 41.188 40.800 -0.047 0.000 1.134 125 D HN 0.588 nan 8.370 nan 0.000 0.590 126 E N -0.605 119.577 120.200 -0.031 0.000 2.338 126 E HA -0.142 4.226 4.350 0.029 0.000 0.197 126 E C 0.805 177.388 176.600 -0.028 0.000 1.007 126 E CA 0.993 57.377 56.400 -0.026 0.000 0.849 126 E CB -0.417 29.271 29.700 -0.021 0.000 0.774 126 E HN 0.389 nan 8.360 nan 0.000 0.506 127 S N -0.655 115.024 115.700 -0.035 0.000 2.575 127 S HA 0.446 4.933 4.470 0.029 0.000 0.237 127 S C 1.285 175.858 174.600 -0.045 0.000 0.975 127 S CA 0.095 58.273 58.200 -0.037 0.000 0.960 127 S CB 0.412 63.590 63.200 -0.037 0.000 0.822 127 S HN 0.431 nan 8.310 nan 0.000 0.472 128 G N 1.234 110.005 108.800 -0.049 0.000 2.143 128 G HA2 -0.255 3.722 3.960 0.029 0.000 0.249 128 G HA3 -0.255 3.722 3.960 0.029 0.000 0.249 128 G C -0.317 174.537 174.900 -0.078 0.000 0.981 128 G CA -0.096 44.968 45.100 -0.059 0.000 0.665 128 G HN 0.648 nan 8.290 nan 0.000 0.528 129 N N -0.682 117.971 118.700 -0.079 0.000 2.518 129 N HA 0.488 5.246 4.740 0.029 0.000 0.283 129 N C 0.190 175.628 175.510 -0.119 0.000 1.119 129 N CA -0.316 52.675 53.050 -0.098 0.000 0.983 129 N CB 2.459 40.895 38.487 -0.086 0.000 1.139 129 N HN 0.180 nan 8.380 nan 0.000 0.465 130 V N 2.620 122.435 119.914 -0.165 0.000 2.637 130 V HA 0.081 4.218 4.120 0.029 0.000 0.296 130 V C -0.281 175.689 176.094 -0.206 0.000 1.046 130 V CA -0.308 61.834 62.300 -0.265 0.000 1.066 130 V CB 0.754 32.252 31.823 -0.542 0.000 0.968 130 V HN 0.358 nan 8.190 nan 0.000 0.483 131 V N 10.247 130.048 119.914 -0.188 0.000 2.405 131 V HA 0.273 4.410 4.120 0.029 0.000 0.264 131 V C -1.973 174.082 176.094 -0.066 0.000 1.048 131 V CA -1.302 60.933 62.300 -0.107 0.000 0.966 131 V CB 0.806 32.588 31.823 -0.069 0.000 1.015 131 V HN 0.844 nan 8.190 nan 0.000 0.477 132 P HA 0.259 nan 4.420 nan 0.000 0.276 132 P C -0.340 176.972 177.300 0.020 0.000 1.244 132 P CA -0.270 62.834 63.100 0.007 0.000 0.801 132 P CB 0.907 32.428 31.700 -0.298 0.000 1.006 133 S N -0.488 115.257 115.700 0.075 0.000 2.651 133 S HA 0.353 4.840 4.470 0.029 0.000 0.291 133 S C 0.440 175.056 174.600 0.027 0.000 1.141 133 S CA -0.569 57.655 58.200 0.040 0.000 1.027 133 S CB 0.610 63.837 63.200 0.045 0.000 1.043 133 S HN 0.483 nan 8.310 nan 0.000 0.530 134 D N 0.114 120.526 120.400 0.019 0.000 2.352 134 D HA 0.063 4.721 4.640 0.029 0.000 0.236 134 D C 0.573 176.896 176.300 0.040 0.000 1.148 134 D CA -0.227 53.782 54.000 0.014 0.000 0.844 134 D CB -1.019 39.783 40.800 0.004 0.000 0.933 134 D HN 0.597 nan 8.370 nan 0.000 0.507 135 T N -1.328 113.267 114.554 0.068 0.000 2.882 135 T HA 0.429 4.796 4.350 0.029 0.000 0.287 135 T C 0.103 174.866 174.700 0.106 0.000 0.992 135 T CA -1.073 61.081 62.100 0.091 0.000 1.076 135 T CB 1.276 70.219 68.868 0.126 0.000 0.961 135 T HN 0.300 nan 8.240 nan 0.000 0.490 136 N N 1.587 120.342 118.700 0.092 0.000 2.459 136 N HA 0.422 5.179 4.740 0.029 0.000 0.288 136 N C 0.682 176.259 175.510 0.112 0.000 1.186 136 N CA -1.113 51.992 53.050 0.093 0.000 0.917 136 N CB 0.869 39.394 38.487 0.062 0.000 1.219 136 N HN 0.504 nan 8.380 nan 0.000 0.525 137 I N -0.085 120.551 120.570 0.109 0.000 2.361 137 I HA -0.187 4.000 4.170 0.029 0.000 0.251 137 I C 1.315 177.532 176.117 0.167 0.000 1.133 137 I CA 0.697 62.080 61.300 0.138 0.000 1.413 137 I CB -0.190 37.885 38.000 0.124 0.000 1.073 137 I HN 0.543 nan 8.210 nan 0.000 0.424 138 L N 0.167 121.468 121.223 0.130 0.000 2.083 138 L HA -0.227 4.131 4.340 0.029 0.000 0.209 138 L C 2.030 179.001 176.870 0.169 0.000 1.083 138 L CA 1.782 56.713 54.840 0.152 0.000 0.752 138 L CB -1.066 41.047 42.059 0.091 0.000 0.899 138 L HN 0.237 nan 8.230 nan 0.000 0.433 139 D N -1.319 119.153 120.400 0.120 0.000 2.149 139 D HA -0.111 4.547 4.640 0.029 0.000 0.201 139 D C 2.053 178.408 176.300 0.093 0.000 0.972 139 D CA 1.470 55.529 54.000 0.097 0.000 0.835 139 D CB -0.065 40.779 40.800 0.074 0.000 0.966 139 D HN 0.276 nan 8.370 nan 0.000 0.476 140 T N 0.468 115.078 114.554 0.094 0.000 2.720 140 T HA -0.182 4.185 4.350 0.029 0.000 0.268 140 T C 1.657 176.397 174.700 0.066 0.000 1.037 140 T CA 0.768 62.890 62.100 0.036 0.000 1.144 140 T CB -0.332 68.494 68.868 -0.071 0.000 0.864 140 T HN 0.366 nan 8.240 nan 0.000 0.444 141 W N 1.868 123.154 121.300 -0.023 0.000 2.338 141 W HA -0.163 4.508 4.660 0.018 0.000 0.304 141 W C 2.580 179.107 176.519 0.012 0.000 1.212 141 W CA 1.241 58.579 57.345 -0.011 0.000 1.264 141 W CB -0.411 29.052 29.460 0.004 0.000 1.142 141 W HN 0.314 nan 8.180 nan 0.000 0.512 142 A N 0.762 123.626 122.820 0.074 0.000 1.940 142 A HA -0.119 4.219 4.320 0.029 0.000 0.219 142 A C 2.118 179.653 177.584 -0.082 0.000 1.176 142 A CA 2.600 54.632 52.037 -0.008 0.000 0.631 142 A CB -1.259 17.771 19.000 0.050 0.000 0.814 142 A HN 0.300 nan 8.150 nan 0.000 0.446 143 A N -0.841 121.939 122.820 -0.065 0.000 1.930 143 A HA -0.088 4.249 4.320 0.029 0.000 0.217 143 A C 2.178 179.684 177.584 -0.131 0.000 1.175 143 A CA 1.786 53.783 52.037 -0.068 0.000 0.627 143 A CB -0.464 18.521 19.000 -0.025 0.000 0.815 143 A HN 0.450 nan 8.150 nan 0.000 0.443 144 M N -0.379 119.075 119.600 -0.244 0.000 2.159 144 M HA -0.148 4.349 4.480 0.029 0.000 0.263 144 M C 1.856 177.934 176.300 -0.371 0.000 1.063 144 M CA 1.474 56.568 55.300 -0.343 0.000 1.110 144 M CB -1.352 30.887 32.600 -0.601 0.000 1.374 144 M HN 0.532 nan 8.290 nan 0.000 0.411 145 E N 0.287 120.237 120.200 -0.416 0.000 2.153 145 E HA -0.187 4.180 4.350 0.029 0.000 0.194 145 E C 1.839 178.419 176.600 -0.034 0.000 0.988 145 E CA 0.977 57.280 56.400 -0.162 0.000 0.811 145 E CB -0.106 29.556 29.700 -0.064 0.000 0.746 145 E HN 0.598 nan 8.360 nan 0.000 0.466 146 E N 0.554 120.714 120.200 -0.067 0.000 2.204 146 E HA -0.152 4.215 4.350 0.029 0.000 0.194 146 E C 2.081 178.645 176.600 -0.060 0.000 0.989 146 E CA 0.567 56.945 56.400 -0.036 0.000 0.824 146 E CB -0.042 29.636 29.700 -0.037 0.000 0.756 146 E HN 0.299 nan 8.360 nan 0.000 0.477 147 L N 0.422 121.587 121.223 -0.098 0.000 2.141 147 L HA -0.143 4.214 4.340 0.029 0.000 0.209 147 L C 2.387 179.174 176.870 -0.138 0.000 1.094 147 L CA 0.524 55.295 54.840 -0.116 0.000 0.763 147 L CB -0.386 41.595 42.059 -0.130 0.000 0.908 147 L HN 0.028 nan 8.230 nan 0.000 0.437 148 V N -0.334 119.475 119.914 -0.175 0.000 2.307 148 V HA -0.260 3.877 4.120 0.029 0.000 0.245 148 V C 2.060 178.062 176.094 -0.153 0.000 1.045 148 V CA 1.833 63.982 62.300 -0.251 0.000 1.024 148 V CB -0.492 31.007 31.823 -0.539 0.000 0.651 148 V HN 0.409 nan 8.190 nan 0.000 0.449 149 D N -0.019 120.352 120.400 -0.048 0.000 2.218 149 D HA -0.142 4.515 4.640 0.029 0.000 0.204 149 D C 2.086 178.368 176.300 -0.031 0.000 0.976 149 D CA 1.055 55.059 54.000 0.005 0.000 0.853 149 D CB -0.109 40.727 40.800 0.059 0.000 0.939 149 D HN 0.575 nan 8.370 nan 0.000 0.481 150 E N -0.548 119.621 120.200 -0.052 0.000 2.478 150 E HA 0.163 4.530 4.350 0.029 0.000 0.194 150 E C 1.161 177.720 176.600 -0.069 0.000 1.045 150 E CA 0.355 56.722 56.400 -0.055 0.000 0.868 150 E CB 0.416 30.082 29.700 -0.056 0.000 0.885 150 E HN 0.253 nan 8.360 nan 0.000 0.505 151 G N 1.176 109.922 108.800 -0.091 0.000 2.141 151 G HA2 -0.290 3.688 3.960 0.029 0.000 0.242 151 G HA3 -0.290 3.688 3.960 0.029 0.000 0.242 151 G C 0.806 175.651 174.900 -0.091 0.000 0.982 151 G CA 0.265 45.302 45.100 -0.105 0.000 0.662 151 G HN 0.254 nan 8.290 nan 0.000 0.527 152 L N -0.492 120.673 121.223 -0.098 0.000 2.179 152 L HA 0.284 4.642 4.340 0.029 0.000 0.208 152 L C 1.469 178.283 176.870 -0.093 0.000 1.096 152 L CA 1.477 56.259 54.840 -0.097 0.000 0.779 152 L CB -0.073 41.898 42.059 -0.148 0.000 0.922 152 L HN 0.565 nan 8.230 nan 0.000 0.443 153 V N -4.781 115.060 119.914 -0.122 0.000 2.841 153 V HA 0.371 4.508 4.120 0.029 0.000 0.310 153 V C 0.363 176.372 176.094 -0.141 0.000 1.090 153 V CA -0.936 61.295 62.300 -0.114 0.000 0.930 153 V CB 2.218 33.956 31.823 -0.141 0.000 1.014 153 V HN -0.032 nan 8.190 nan 0.000 0.425 154 K N 2.269 122.596 120.400 -0.122 0.000 2.262 154 K HA 0.530 4.867 4.320 0.029 0.000 0.200 154 K C 0.592 177.094 176.600 -0.164 0.000 1.049 154 K CA 1.354 57.541 56.287 -0.165 0.000 0.979 154 K CB 0.794 33.204 32.500 -0.149 0.000 0.773 154 K HN 1.105 nan 8.250 nan 0.000 0.474 155 A N 1.332 124.078 122.820 -0.123 0.000 2.572 155 A HA 0.659 4.997 4.320 0.029 0.000 0.295 155 A C -0.882 176.670 177.584 -0.053 0.000 1.072 155 A CA -0.912 51.075 52.037 -0.084 0.000 0.691 155 A CB 1.238 20.241 19.000 0.005 0.000 1.291 155 A HN 0.187 nan 8.150 nan 0.000 0.404 156 I N -1.033 119.516 120.570 -0.035 0.000 2.740 156 I HA 1.005 5.192 4.170 0.029 0.000 0.303 156 I C 0.172 176.387 176.117 0.163 0.000 1.044 156 I CA -0.809 60.478 61.300 -0.022 0.000 1.064 156 I CB 2.294 40.126 38.000 -0.280 0.000 1.249 156 I HN 0.963 nan 8.210 nan 0.000 0.433 157 G N 3.668 112.570 108.800 0.170 0.000 2.634 157 G HA2 0.700 4.678 3.960 0.029 0.000 0.309 157 G HA3 0.700 4.678 3.960 0.029 0.000 0.309 157 G C -1.330 173.592 174.900 0.035 0.000 1.299 157 G CA -0.791 44.406 45.100 0.162 0.000 0.798 157 G HN 0.992 nan 8.290 nan 0.000 0.490 158 I N -2.879 117.582 120.570 -0.182 0.000 3.174 158 I HA 0.903 5.090 4.170 0.029 0.000 0.313 158 I C -0.940 175.013 176.117 -0.273 0.000 1.155 158 I CA -1.113 59.904 61.300 -0.473 0.000 0.977 158 I CB 2.264 39.537 38.000 -1.211 0.000 1.248 158 I HN 0.644 nan 8.210 nan 0.000 0.453 159 S N 2.183 117.773 115.700 -0.184 0.000 2.572 159 S HA 0.414 4.901 4.470 0.029 0.000 0.274 159 S C -0.378 174.249 174.600 0.045 0.000 1.150 159 S CA -0.482 57.687 58.200 -0.052 0.000 0.944 159 S CB 0.734 63.848 63.200 -0.143 0.000 1.071 159 S HN 0.920 nan 8.310 nan 0.000 0.479 160 N N 1.431 120.147 118.700 0.027 0.000 2.747 160 N HA -0.149 4.609 4.740 0.029 0.000 0.249 160 N C -1.176 174.414 175.510 0.133 0.000 1.107 160 N CA 0.875 53.924 53.050 -0.001 0.000 0.707 160 N CB -1.431 36.727 38.487 -0.548 0.000 1.054 160 N HN 0.446 nan 8.380 nan 0.000 0.555 161 F N 1.749 121.655 119.950 -0.072 0.000 2.404 161 F HA 0.276 4.819 4.527 0.026 0.000 0.345 161 F C 1.425 177.209 175.800 -0.026 0.000 1.110 161 F CA -1.288 56.669 58.000 -0.073 0.000 1.130 161 F CB 0.694 39.648 39.000 -0.076 0.000 1.129 161 F HN 0.079 nan 8.300 nan 0.000 0.500 162 N N 1.788 120.502 118.700 0.024 0.000 2.364 162 N HA 0.009 4.766 4.740 0.029 0.000 0.264 162 N C 1.198 176.665 175.510 -0.070 0.000 1.263 162 N CA -0.103 52.950 53.050 0.006 0.000 0.959 162 N CB -0.070 38.380 38.487 -0.061 0.000 1.204 162 N HN 0.663 nan 8.380 nan 0.000 0.550 163 H N -0.453 118.423 119.070 -0.323 0.000 2.423 163 H HA 0.008 4.583 4.556 0.032 0.000 0.297 163 H C 1.324 176.374 175.328 -0.463 0.000 1.075 163 H CA 1.142 56.862 56.048 -0.546 0.000 1.342 163 H CB -0.303 28.849 29.762 -1.017 0.000 1.395 163 H HN 0.503 nan 8.280 nan 0.000 0.530 164 L N 0.523 121.100 121.223 -1.077 0.000 2.093 164 L HA -0.166 4.191 4.340 0.029 0.000 0.208 164 L C 2.845 179.523 176.870 -0.319 0.000 1.085 164 L CA 1.344 55.773 54.840 -0.684 0.000 0.755 164 L CB -0.385 41.346 42.059 -0.547 0.000 0.904 164 L HN 0.281 nan 8.230 nan 0.000 0.435 165 Q N -0.659 118.997 119.800 -0.240 0.000 2.123 165 Q HA -0.121 4.237 4.340 0.029 0.000 0.199 165 Q C 2.379 178.428 176.000 0.082 0.000 0.966 165 Q CA 1.079 56.820 55.803 -0.103 0.000 0.845 165 Q CB -0.072 28.519 28.738 -0.244 0.000 0.907 165 Q HN 0.328 nan 8.270 nan 0.000 0.439 166 V N 1.224 121.200 119.914 0.103 0.000 2.343 166 V HA -0.272 3.866 4.120 0.029 0.000 0.247 166 V C 2.108 178.237 176.094 0.058 0.000 1.051 166 V CA 2.010 64.378 62.300 0.115 0.000 1.036 166 V CB -0.500 31.472 31.823 0.250 0.000 0.654 166 V HN 0.384 nan 8.190 nan 0.000 0.451 167 E N -0.411 119.813 120.200 0.040 0.000 2.110 167 E HA -0.237 4.131 4.350 0.029 0.000 0.193 167 E C 2.299 178.886 176.600 -0.022 0.000 0.988 167 E CA 1.451 57.875 56.400 0.041 0.000 0.804 167 E CB -0.124 29.567 29.700 -0.015 0.000 0.745 167 E HN 0.539 nan 8.360 nan 0.000 0.458 168 M N 0.134 119.702 119.600 -0.053 0.000 2.108 168 M HA -0.208 4.289 4.480 0.029 0.000 0.261 168 M C 2.267 178.524 176.300 -0.071 0.000 1.066 168 M CA 1.409 56.677 55.300 -0.053 0.000 1.107 168 M CB -0.269 32.302 32.600 -0.048 0.000 1.356 168 M HN 0.214 nan 8.290 nan 0.000 0.406 169 I N 0.131 120.629 120.570 -0.120 0.000 2.252 169 I HA -0.293 3.894 4.170 0.029 0.000 0.245 169 I C 2.202 178.183 176.117 -0.226 0.000 1.102 169 I CA 1.214 62.350 61.300 -0.272 0.000 1.385 169 I CB -0.432 37.228 38.000 -0.567 0.000 1.064 169 I HN 0.296 nan 8.210 nan 0.000 0.414 170 L N 0.629 121.764 121.223 -0.147 0.000 2.191 170 L HA -0.164 4.193 4.340 0.029 0.000 0.212 170 L C 1.414 178.254 176.870 -0.049 0.000 1.103 170 L CA 1.002 55.788 54.840 -0.090 0.000 0.769 170 L CB -0.556 41.480 42.059 -0.038 0.000 0.908 170 L HN 0.353 nan 8.230 nan 0.000 0.438 171 N N -0.004 118.672 118.700 -0.039 0.000 2.270 171 N HA 0.004 4.762 4.740 0.029 0.000 0.198 171 N C 0.391 175.891 175.510 -0.018 0.000 1.117 171 N CA 0.143 53.181 53.050 -0.020 0.000 0.845 171 N CB 0.168 38.648 38.487 -0.011 0.000 0.980 171 N HN 0.266 nan 8.380 nan 0.000 0.486 172 K N 2.392 122.775 120.400 -0.028 0.000 2.484 172 K HA 0.072 4.410 4.320 0.029 0.000 0.280 172 K C -2.507 174.100 176.600 0.012 0.000 1.013 172 K CA -1.139 55.147 56.287 -0.002 0.000 1.029 172 K CB 0.537 33.046 32.500 0.013 0.000 0.902 172 K HN -0.136 nan 8.250 nan 0.000 0.481 173 P HA 0.028 nan 4.420 nan 0.000 0.267 173 P C 0.030 177.344 177.300 0.022 0.000 1.209 173 P CA 0.668 63.777 63.100 0.015 0.000 0.763 173 P CB 0.780 32.490 31.700 0.016 0.000 0.816 174 G N 2.915 111.722 108.800 0.012 0.000 2.143 174 G HA2 -0.255 3.723 3.960 0.029 0.000 0.249 174 G HA3 -0.255 3.723 3.960 0.029 0.000 0.249 174 G C 0.086 174.994 174.900 0.014 0.000 0.981 174 G CA -0.574 44.531 45.100 0.007 0.000 0.665 174 G HN 0.559 nan 8.290 nan 0.000 0.528 175 L N 0.166 121.408 121.223 0.032 0.000 2.601 175 L HA 0.142 4.499 4.340 0.029 0.000 0.277 175 L C 1.529 178.401 176.870 0.003 0.000 1.219 175 L CA 1.515 56.396 54.840 0.068 0.000 0.915 175 L CB 0.817 42.903 42.059 0.045 0.000 1.160 175 L HN 0.430 nan 8.230 nan 0.000 0.494 176 K N 4.018 124.396 120.400 -0.035 0.000 2.262 176 K HA 0.056 4.393 4.320 0.029 0.000 0.200 176 K C -0.648 175.694 176.600 -0.430 0.000 1.058 176 K CA 0.299 56.399 56.287 -0.312 0.000 0.974 176 K CB 0.396 32.612 32.500 -0.472 0.000 0.910 176 K HN 0.463 nan 8.250 nan 0.000 0.484 177 Y N 1.819 122.226 120.300 0.179 0.000 2.331 177 Y HA 0.348 4.914 4.550 0.027 0.000 0.334 177 Y C -0.607 175.501 175.900 0.347 0.000 0.960 177 Y CA -1.111 57.102 58.100 0.187 0.000 1.130 177 Y CB 1.555 40.075 38.460 0.099 0.000 1.164 177 Y HN -0.207 nan 8.280 nan 0.000 0.458 178 K N 4.614 125.220 120.400 0.343 0.000 2.258 178 K HA 0.239 4.576 4.320 0.029 0.000 0.264 178 K C -2.543 174.238 176.600 0.303 0.000 1.007 178 K CA -1.646 54.774 56.287 0.222 0.000 0.941 178 K CB 0.160 32.713 32.500 0.087 0.000 0.966 178 K HN 0.280 nan 8.250 nan 0.000 0.480 179 P HA -0.051 nan 4.420 nan 0.000 0.267 179 P C -0.544 176.810 177.300 0.089 0.000 1.205 179 P CA 0.265 63.445 63.100 0.133 0.000 0.765 179 P CB 1.012 32.571 31.700 -0.236 0.000 0.828 180 A N 3.578 126.472 122.820 0.123 0.000 1.975 180 A HA 0.160 4.497 4.320 0.029 0.000 0.215 180 A C 0.694 178.300 177.584 0.036 0.000 1.170 180 A CA 1.265 53.346 52.037 0.073 0.000 0.656 180 A CB 0.015 19.067 19.000 0.087 0.000 0.821 180 A HN 0.431 nan 8.150 nan 0.000 0.449 181 V N 0.192 120.125 119.914 0.030 0.000 2.888 181 V HA 0.382 4.519 4.120 0.029 0.000 0.309 181 V C -1.540 174.540 176.094 -0.024 0.000 1.114 181 V CA -0.985 61.323 62.300 0.012 0.000 0.940 181 V CB 2.065 33.913 31.823 0.042 0.000 1.021 181 V HN 0.394 nan 8.190 nan 0.000 0.426 182 N N 2.917 121.604 118.700 -0.021 0.000 2.442 182 N HA 0.333 5.090 4.740 0.029 0.000 0.274 182 N C -0.864 174.654 175.510 0.013 0.000 1.002 182 N CA -0.381 52.650 53.050 -0.031 0.000 0.910 182 N CB 2.012 40.495 38.487 -0.007 0.000 1.244 182 N HN 0.805 nan 8.380 nan 0.000 0.492 183 Q N 4.653 124.470 119.800 0.029 0.000 2.340 183 Q HA 0.524 4.882 4.340 0.029 0.000 0.259 183 Q C -0.652 175.429 176.000 0.135 0.000 0.964 183 Q CA -0.599 55.265 55.803 0.102 0.000 0.900 183 Q CB 0.557 29.372 28.738 0.128 0.000 1.228 183 Q HN 0.732 nan 8.270 nan 0.000 0.449 184 I N -0.478 120.098 120.570 0.010 0.000 3.074 184 I HA 0.557 4.745 4.170 0.029 0.000 0.310 184 I C -0.666 174.970 176.117 -0.801 0.000 1.153 184 I CA -1.271 59.888 61.300 -0.234 0.000 0.993 184 I CB 2.059 39.990 38.000 -0.115 0.000 1.237 184 I HN 0.509 nan 8.210 nan 0.000 0.443 185 E N 2.066 121.563 120.200 -1.173 0.000 2.376 185 E HA 0.296 4.663 4.350 0.029 0.000 0.266 185 E C -1.559 174.756 176.600 -0.475 0.000 1.009 185 E CA -0.189 55.598 56.400 -1.021 0.000 0.902 185 E CB 1.018 30.370 29.700 -0.580 0.000 0.972 185 E HN 0.714 nan 8.360 nan 0.000 0.439 186 C N 5.701 124.812 119.300 -0.315 0.000 2.832 186 C HA 0.556 5.034 4.460 0.029 0.000 0.383 186 C C -1.650 173.274 174.990 -0.110 0.000 1.046 186 C CA -0.386 58.478 59.018 -0.258 0.000 1.242 186 C CB -0.092 27.545 27.740 -0.172 0.000 1.693 186 C HN 1.048 nan 8.230 nan 0.000 0.497 187 H N 2.474 121.614 119.070 0.117 0.000 2.883 187 H HA 0.494 5.067 4.556 0.029 0.000 0.277 187 H C -2.975 172.516 175.328 0.272 0.000 1.451 187 H CA -1.268 54.901 56.048 0.201 0.000 1.157 187 H CB 0.050 29.896 29.762 0.141 0.000 1.851 187 H HN 0.036 nan 8.280 nan 0.000 0.566 188 P HA -0.066 nan 4.420 nan 0.000 0.230 188 P C 0.234 177.807 177.300 0.455 0.000 1.158 188 P CA 1.167 64.446 63.100 0.298 0.000 0.769 188 P CB 0.028 31.743 31.700 0.024 0.000 0.807 189 Y N -1.733 118.905 120.300 0.564 0.000 2.482 189 Y HA 0.331 4.898 4.550 0.029 0.000 0.270 189 Y C 0.965 177.081 175.900 0.361 0.000 1.152 189 Y CA -0.520 57.866 58.100 0.477 0.000 1.292 189 Y CB -0.159 38.638 38.460 0.562 0.000 1.070 189 Y HN -0.138 nan 8.280 nan 0.000 0.528 190 L N 0.364 121.721 121.223 0.222 0.000 2.492 190 L HA 0.282 4.639 4.340 0.029 0.000 0.259 190 L C 0.860 177.658 176.870 -0.122 0.000 1.229 190 L CA 0.065 54.880 54.840 -0.041 0.000 0.903 190 L CB 0.444 42.352 42.059 -0.251 0.000 1.114 190 L HN 0.059 nan 8.230 nan 0.000 0.494 191 T N -1.787 112.778 114.554 0.019 0.000 3.043 191 T HA 0.023 4.390 4.350 0.029 0.000 0.263 191 T C 0.681 175.358 174.700 -0.038 0.000 1.094 191 T CA 0.568 62.687 62.100 0.032 0.000 1.127 191 T CB -0.121 68.815 68.868 0.114 0.000 0.905 191 T HN 0.564 nan 8.240 nan 0.000 0.490 192 Q N 0.146 119.921 119.800 -0.043 0.000 2.475 192 Q HA -0.234 4.123 4.340 0.029 0.000 0.280 192 Q C 0.608 176.574 176.000 -0.058 0.000 1.234 192 Q CA 0.973 56.747 55.803 -0.049 0.000 0.873 192 Q CB -1.824 26.872 28.738 -0.071 0.000 1.256 192 Q HN 0.712 nan 8.270 nan 0.000 0.475 193 E N 0.723 120.881 120.200 -0.069 0.000 2.058 193 E HA -0.182 4.185 4.350 0.029 0.000 0.194 193 E C 1.766 178.286 176.600 -0.133 0.000 0.997 193 E CA 1.737 58.083 56.400 -0.090 0.000 0.801 193 E CB 0.056 29.705 29.700 -0.084 0.000 0.746 193 E HN 0.408 nan 8.360 nan 0.000 0.450 194 K N 0.043 120.303 120.400 -0.234 0.000 2.026 194 K HA -0.141 4.196 4.320 0.029 0.000 0.208 194 K C 2.172 178.616 176.600 -0.260 0.000 1.048 194 K CA 1.006 57.012 56.287 -0.468 0.000 0.929 194 K CB -0.245 31.624 32.500 -1.052 0.000 0.713 194 K HN 0.055 nan 8.250 nan 0.000 0.439 195 L N 1.605 122.819 121.223 -0.014 0.000 2.093 195 L HA -0.099 4.258 4.340 0.029 0.000 0.208 195 L C 1.913 178.899 176.870 0.193 0.000 1.085 195 L CA 1.425 56.434 54.840 0.280 0.000 0.755 195 L CB -0.192 42.038 42.059 0.286 0.000 0.904 195 L HN 0.143 nan 8.230 nan 0.000 0.435 196 I N -0.924 119.684 120.570 0.064 0.000 2.202 196 I HA -0.285 3.903 4.170 0.029 0.000 0.242 196 I C 2.516 178.646 176.117 0.021 0.000 1.091 196 I CA 1.296 62.611 61.300 0.025 0.000 1.368 196 I CB -0.308 37.669 38.000 -0.038 0.000 1.058 196 I HN 0.362 nan 8.210 nan 0.000 0.410 197 Q N 0.732 120.532 119.800 0.001 0.000 2.096 197 Q HA -0.296 4.061 4.340 0.029 0.000 0.204 197 Q C 2.107 178.130 176.000 0.038 0.000 0.982 197 Q CA 2.069 57.869 55.803 -0.006 0.000 0.850 197 Q CB -0.737 27.978 28.738 -0.039 0.000 0.901 197 Q HN 0.564 nan 8.270 nan 0.000 0.422 198 Y N -0.246 120.062 120.300 0.013 0.000 2.070 198 Y HA -0.300 4.267 4.550 0.028 0.000 0.280 198 Y C 2.313 178.248 175.900 0.059 0.000 1.148 198 Y CA 1.966 60.112 58.100 0.077 0.000 1.125 198 Y CB -0.844 37.739 38.460 0.205 0.000 0.975 198 Y HN 0.291 nan 8.280 nan 0.000 0.492 199 C N 0.645 119.968 119.300 0.038 0.000 2.413 199 C HA -0.239 4.238 4.460 0.029 0.000 0.276 199 C C 2.658 177.572 174.990 -0.126 0.000 1.236 199 C CA 1.645 60.625 59.018 -0.063 0.000 1.735 199 C CB -1.251 26.525 27.740 0.060 0.000 2.031 199 C HN 0.655 nan 8.230 nan 0.000 0.474 200 Q N 0.778 120.531 119.800 -0.078 0.000 2.119 200 Q HA -0.159 4.199 4.340 0.029 0.000 0.201 200 Q C 2.410 178.350 176.000 -0.099 0.000 0.972 200 Q CA 1.887 57.645 55.803 -0.076 0.000 0.847 200 Q CB -0.289 28.415 28.738 -0.057 0.000 0.903 200 Q HN 0.862 nan 8.270 nan 0.000 0.433 201 S N 0.581 116.207 115.700 -0.125 0.000 2.419 201 S HA -0.099 4.388 4.470 0.029 0.000 0.233 201 S C 1.573 176.078 174.600 -0.158 0.000 1.016 201 S CA 0.837 58.960 58.200 -0.127 0.000 0.974 201 S CB 0.030 63.159 63.200 -0.119 0.000 0.786 201 S HN 0.119 nan 8.310 nan 0.000 0.492 202 K N 0.836 121.097 120.400 -0.231 0.000 2.404 202 K HA 0.278 4.615 4.320 0.029 0.000 0.194 202 K C 1.309 177.835 176.600 -0.124 0.000 1.023 202 K CA 0.575 56.738 56.287 -0.207 0.000 1.094 202 K CB -0.325 31.985 32.500 -0.318 0.000 0.841 202 K HN 0.615 nan 8.250 nan 0.000 0.523 203 G N 1.957 110.697 108.800 -0.099 0.000 2.147 203 G HA2 -0.257 3.721 3.960 0.029 0.000 0.244 203 G HA3 -0.257 3.721 3.960 0.029 0.000 0.244 203 G C 0.032 174.902 174.900 -0.051 0.000 1.005 203 G CA -0.079 44.983 45.100 -0.063 0.000 0.713 203 G HN 0.298 nan 8.290 nan 0.000 0.515 204 I N 0.759 121.290 120.570 -0.065 0.000 2.331 204 I HA 0.374 4.562 4.170 0.029 0.000 0.292 204 I C 0.852 176.948 176.117 -0.036 0.000 0.998 204 I CA -1.051 60.221 61.300 -0.045 0.000 1.267 204 I CB 1.702 39.669 38.000 -0.055 0.000 1.386 204 I HN -0.112 nan 8.210 nan 0.000 0.476 205 V N 7.441 127.341 119.914 -0.024 0.000 2.614 205 V HA 0.160 4.298 4.120 0.029 0.000 0.291 205 V C 0.239 176.324 176.094 -0.014 0.000 1.049 205 V CA -0.398 61.887 62.300 -0.024 0.000 1.038 205 V CB 1.518 33.325 31.823 -0.027 0.000 0.980 205 V HN 0.374 nan 8.190 nan 0.000 0.481 206 V N 4.230 124.133 119.914 -0.018 0.000 2.427 206 V HA 0.412 4.549 4.120 0.029 0.000 0.286 206 V C 0.284 176.378 176.094 -0.000 0.000 1.034 206 V CA -0.336 61.959 62.300 -0.008 0.000 0.893 206 V CB 1.981 33.791 31.823 -0.020 0.000 0.982 206 V HN 0.965 nan 8.190 nan 0.000 0.452 207 T N 4.186 118.758 114.554 0.029 0.000 2.779 207 T HA 0.616 4.983 4.350 0.029 0.000 0.280 207 T C 0.058 174.793 174.700 0.058 0.000 0.987 207 T CA -0.258 61.882 62.100 0.066 0.000 0.966 207 T CB 1.457 70.403 68.868 0.130 0.000 0.933 207 T HN 0.873 nan 8.240 nan 0.000 0.442 208 A N 3.876 126.721 122.820 0.043 0.000 2.279 208 A HA 0.617 4.954 4.320 0.029 0.000 0.306 208 A C -0.337 177.326 177.584 0.132 0.000 1.300 208 A CA -0.687 51.360 52.037 0.016 0.000 0.925 208 A CB -0.315 18.676 19.000 -0.015 0.000 1.152 208 A HN 0.827 nan 8.150 nan 0.000 0.544 209 Y N 0.969 121.330 120.300 0.102 0.000 2.432 209 Y HA 0.557 5.124 4.550 0.028 0.000 0.322 209 Y C 0.574 176.596 175.900 0.202 0.000 1.246 209 Y CA -1.219 56.969 58.100 0.147 0.000 1.268 209 Y CB 0.516 39.069 38.460 0.156 0.000 1.276 209 Y HN 0.770 nan 8.280 nan 0.000 0.499 210 S N 1.321 117.362 115.700 0.568 0.000 3.631 210 S HA -0.126 4.361 4.470 0.029 0.000 0.366 210 S C -1.805 172.995 174.600 0.335 0.000 0.993 210 S CA 0.626 59.093 58.200 0.447 0.000 1.167 210 S CB -1.340 62.192 63.200 0.554 0.000 0.909 210 S HN 0.862 nan 8.310 nan 0.000 0.478 211 P HA 0.010 nan 4.420 nan 0.000 0.226 211 P C 0.901 178.299 177.300 0.162 0.000 1.153 211 P CA 0.726 63.960 63.100 0.224 0.000 0.777 211 P CB -0.016 31.783 31.700 0.165 0.000 0.794 212 L N -1.705 119.585 121.223 0.112 0.000 2.628 212 L HA 0.386 4.744 4.340 0.029 0.000 0.229 212 L C 1.408 178.276 176.870 -0.003 0.000 1.137 212 L CA 0.453 55.319 54.840 0.043 0.000 0.909 212 L CB -0.801 41.282 42.059 0.040 0.000 1.137 212 L HN 0.048 nan 8.230 nan 0.000 0.470 213 G N -0.046 108.746 108.800 -0.014 0.000 2.136 213 G HA2 -0.340 3.638 3.960 0.029 0.000 0.242 213 G HA3 -0.340 3.638 3.960 0.029 0.000 0.242 213 G C 0.516 175.483 174.900 0.112 0.000 0.989 213 G CA 0.358 45.449 45.100 -0.015 0.000 0.682 213 G HN 0.330 nan 8.290 nan 0.000 0.522 214 S N -0.443 115.312 115.700 0.091 0.000 3.524 214 S HA -0.151 4.336 4.470 0.029 0.000 0.377 214 S C 0.016 174.600 174.600 -0.028 0.000 0.949 214 S CA 1.161 59.385 58.200 0.040 0.000 1.264 214 S CB -0.287 62.984 63.200 0.119 0.000 0.918 214 S HN 0.697 nan 8.310 nan 0.000 0.517 215 P HA -0.040 nan 4.420 nan 0.000 0.226 215 P C 0.832 178.065 177.300 -0.111 0.000 1.153 215 P CA 1.192 64.270 63.100 -0.037 0.000 0.777 215 P CB -0.128 31.555 31.700 -0.028 0.000 0.794 216 D N 0.045 120.334 120.400 -0.185 0.000 2.328 216 D HA -0.064 4.594 4.640 0.029 0.000 0.226 216 D C 0.779 176.831 176.300 -0.412 0.000 1.066 216 D CA -0.221 53.621 54.000 -0.264 0.000 0.861 216 D CB -0.698 39.942 40.800 -0.267 0.000 0.912 216 D HN 0.253 nan 8.370 nan 0.000 0.521 217 R N 0.641 120.859 120.500 -0.471 0.000 2.640 217 R HA 0.090 4.447 4.340 0.029 0.000 0.270 217 R C -1.800 174.109 176.300 -0.651 0.000 1.024 217 R CA -0.796 54.853 56.100 -0.751 0.000 1.085 217 R CB -0.141 29.635 30.300 -0.874 0.000 0.963 217 R HN -0.151 nan 8.270 nan 0.000 0.426 218 P HA -0.099 nan 4.420 nan 0.000 0.221 218 P C 0.315 177.600 177.300 -0.026 0.000 1.150 218 P CA 1.089 64.057 63.100 -0.219 0.000 0.800 218 P CB -0.125 31.572 31.700 -0.005 0.000 0.787 219 W N -1.137 120.219 121.300 0.092 0.000 3.330 219 W HA 0.656 5.334 4.660 0.030 0.000 0.348 219 W C 0.095 176.679 176.519 0.108 0.000 1.205 219 W CA -0.915 56.486 57.345 0.093 0.000 1.841 219 W CB -1.342 28.180 29.460 0.104 0.000 1.084 219 W HN -0.161 nan 8.180 nan 0.000 0.665 220 A N 2.193 125.030 122.820 0.028 0.000 2.561 220 A HA 0.208 4.545 4.320 0.029 0.000 0.234 220 A C 0.213 177.885 177.584 0.147 0.000 1.055 220 A CA 0.267 52.366 52.037 0.103 0.000 0.756 220 A CB 0.127 19.131 19.000 0.007 0.000 0.986 220 A HN 0.418 nan 8.150 nan 0.000 0.505 221 K N 2.617 123.122 120.400 0.175 0.000 2.203 221 K HA 0.404 4.741 4.320 0.029 0.000 0.251 221 K C -2.027 174.625 176.600 0.088 0.000 0.944 221 K CA -2.039 54.325 56.287 0.129 0.000 0.829 221 K CB 1.815 34.403 32.500 0.147 0.000 1.125 221 K HN 0.273 nan 8.250 nan 0.000 0.430 222 P HA -0.195 nan 4.420 nan 0.000 0.217 222 P C -0.109 177.203 177.300 0.020 0.000 1.148 222 P CA 1.382 64.500 63.100 0.031 0.000 0.834 222 P CB 0.329 32.043 31.700 0.024 0.000 0.783 223 E N -0.583 119.633 120.200 0.026 0.000 2.651 223 E HA 0.133 4.501 4.350 0.029 0.000 0.213 223 E C -0.372 176.223 176.600 -0.008 0.000 1.028 223 E CA -0.098 56.303 56.400 0.001 0.000 1.183 223 E CB -0.463 29.235 29.700 -0.003 0.000 1.188 223 E HN 0.276 nan 8.360 nan 0.000 0.444 224 D N 1.521 121.930 120.400 0.014 0.000 2.344 224 D HA 0.192 4.850 4.640 0.029 0.000 0.244 224 D C -2.166 174.029 176.300 -0.175 0.000 1.134 224 D CA -1.663 52.322 54.000 -0.025 0.000 0.930 224 D CB 0.708 41.603 40.800 0.157 0.000 1.175 224 D HN -0.056 nan 8.370 nan 0.000 0.437 225 P HA 0.038 nan 4.420 nan 0.000 0.267 225 P C -0.668 176.496 177.300 -0.227 0.000 1.200 225 P CA -0.127 62.723 63.100 -0.418 0.000 0.772 225 P CB 0.523 31.744 31.700 -0.799 0.000 0.855 226 S N 2.187 117.846 115.700 -0.067 0.000 2.707 226 S HA 0.285 4.773 4.470 0.029 0.000 0.312 226 S C 1.024 175.624 174.600 -0.000 0.000 1.116 226 S CA -0.690 57.496 58.200 -0.023 0.000 1.078 226 S CB -0.189 62.994 63.200 -0.028 0.000 0.997 226 S HN 0.298 nan 8.310 nan 0.000 0.477 227 L N 3.959 125.134 121.223 -0.079 0.000 2.042 227 L HA -0.083 4.275 4.340 0.029 0.000 0.210 227 L C 1.805 178.612 176.870 -0.106 0.000 1.076 227 L CA 0.885 55.597 54.840 -0.214 0.000 0.749 227 L CB -0.260 41.608 42.059 -0.319 0.000 0.893 227 L HN 0.566 nan 8.230 nan 0.000 0.432 228 L N -0.449 120.735 121.223 -0.065 0.000 2.275 228 L HA -0.137 4.220 4.340 0.029 0.000 0.215 228 L C 1.880 178.730 176.870 -0.034 0.000 1.119 228 L CA 1.636 56.451 54.840 -0.042 0.000 0.790 228 L CB -0.651 41.391 42.059 -0.028 0.000 0.919 228 L HN 0.307 nan 8.230 nan 0.000 0.443 229 E N -1.504 118.676 120.200 -0.033 0.000 2.501 229 E HA 0.013 4.381 4.350 0.029 0.000 0.200 229 E C 0.026 176.607 176.600 -0.032 0.000 1.016 229 E CA -0.275 56.107 56.400 -0.030 0.000 0.921 229 E CB 0.431 30.114 29.700 -0.028 0.000 1.034 229 E HN 0.237 nan 8.360 nan 0.000 0.468 230 D N 2.163 122.544 120.400 -0.032 0.000 2.401 230 D HA -0.013 4.644 4.640 0.029 0.000 0.254 230 D C -1.439 174.828 176.300 -0.055 0.000 1.192 230 D CA -1.842 52.136 54.000 -0.038 0.000 0.885 230 D CB 1.326 42.112 40.800 -0.024 0.000 1.147 230 D HN -0.029 nan 8.370 nan 0.000 0.478 231 P HA -0.093 nan 4.420 nan 0.000 0.223 231 P C 1.072 178.347 177.300 -0.043 0.000 1.151 231 P CA 0.802 63.873 63.100 -0.047 0.000 0.787 231 P CB 0.378 32.050 31.700 -0.046 0.000 0.788 232 R N -0.368 120.085 120.500 -0.078 0.000 2.092 232 R HA 0.036 4.394 4.340 0.029 0.000 0.231 232 R C 2.503 178.824 176.300 0.034 0.000 1.119 232 R CA 1.050 57.125 56.100 -0.042 0.000 0.970 232 R CB -0.716 29.475 30.300 -0.180 0.000 0.864 232 R HN 0.246 nan 8.270 nan 0.000 0.440 233 I N 0.853 121.425 120.570 0.003 0.000 2.353 233 I HA -0.206 3.982 4.170 0.029 0.000 0.248 233 I C 2.005 178.135 176.117 0.022 0.000 1.119 233 I CA 1.167 62.490 61.300 0.038 0.000 1.417 233 I CB -0.214 37.786 38.000 -0.001 0.000 1.078 233 I HN 0.085 nan 8.210 nan 0.000 0.421 234 K N 1.200 121.600 120.400 0.000 0.000 2.103 234 K HA -0.177 4.161 4.320 0.029 0.000 0.207 234 K C 2.274 178.880 176.600 0.010 0.000 1.048 234 K CA 1.636 57.922 56.287 -0.001 0.000 0.930 234 K CB -0.253 32.240 32.500 -0.012 0.000 0.716 234 K HN 0.328 nan 8.250 nan 0.000 0.444 235 A N 1.181 124.011 122.820 0.016 0.000 1.930 235 A HA -0.114 4.224 4.320 0.029 0.000 0.217 235 A C 2.072 179.677 177.584 0.035 0.000 1.175 235 A CA 1.152 53.200 52.037 0.018 0.000 0.627 235 A CB -0.467 18.546 19.000 0.021 0.000 0.815 235 A HN 0.173 nan 8.150 nan 0.000 0.443 236 I N -0.282 120.328 120.570 0.066 0.000 2.315 236 I HA -0.256 3.932 4.170 0.029 0.000 0.248 236 I C 2.948 179.159 176.117 0.157 0.000 1.117 236 I CA 0.944 62.314 61.300 0.117 0.000 1.404 236 I CB -0.295 37.781 38.000 0.127 0.000 1.071 236 I HN 0.357 nan 8.210 nan 0.000 0.419 237 A N 0.818 123.692 122.820 0.090 0.000 1.877 237 A HA -0.172 4.166 4.320 0.029 0.000 0.216 237 A C 2.558 180.158 177.584 0.027 0.000 1.186 237 A CA 1.873 53.944 52.037 0.056 0.000 0.620 237 A CB -0.855 18.150 19.000 0.009 0.000 0.822 237 A HN 0.420 nan 8.150 nan 0.000 0.443 238 A N -0.361 122.464 122.820 0.008 0.000 1.902 238 A HA -0.186 4.152 4.320 0.029 0.000 0.217 238 A C 2.150 179.712 177.584 -0.036 0.000 1.181 238 A CA 1.945 53.972 52.037 -0.017 0.000 0.623 238 A CB -0.487 18.502 19.000 -0.017 0.000 0.818 238 A HN 0.498 nan 8.150 nan 0.000 0.443 239 K N -1.147 119.223 120.400 -0.050 0.000 2.152 239 K HA -0.194 4.143 4.320 0.029 0.000 0.206 239 K C 1.164 177.614 176.600 -0.251 0.000 1.048 239 K CA 1.491 57.691 56.287 -0.146 0.000 0.933 239 K CB -0.223 32.169 32.500 -0.180 0.000 0.721 239 K HN 0.690 nan 8.250 nan 0.000 0.447 240 H N -0.369 118.673 119.070 -0.047 0.000 2.586 240 H HA 0.098 4.671 4.556 0.029 0.000 0.273 240 H C -0.128 175.105 175.328 -0.158 0.000 0.997 240 H CA 0.102 56.099 56.048 -0.085 0.000 1.177 240 H CB 0.288 29.984 29.762 -0.110 0.000 1.471 240 H HN 0.245 nan 8.280 nan 0.000 0.538 241 N N 1.402 120.077 118.700 -0.042 0.000 2.727 241 N HA -0.159 4.598 4.740 0.029 0.000 0.249 241 N C -0.636 174.794 175.510 -0.134 0.000 1.048 241 N CA 0.634 53.640 53.050 -0.072 0.000 0.714 241 N CB -0.179 38.274 38.487 -0.057 0.000 0.959 241 N HN 0.206 nan 8.380 nan 0.000 0.544 242 K N -0.690 119.606 120.400 -0.174 0.000 2.346 242 K HA 0.556 4.894 4.320 0.029 0.000 0.238 242 K C 0.590 177.113 176.600 -0.127 0.000 1.039 242 K CA -0.487 55.653 56.287 -0.245 0.000 0.861 242 K CB 0.957 33.125 32.500 -0.553 0.000 1.278 242 K HN 0.188 nan 8.250 nan 0.000 0.460 243 T N -2.555 111.940 114.554 -0.097 0.000 2.847 243 T HA 0.091 4.458 4.350 0.029 0.000 0.279 243 T C 1.507 176.191 174.700 -0.027 0.000 0.984 243 T CA 0.002 62.074 62.100 -0.046 0.000 0.988 243 T CB 0.687 69.541 68.868 -0.023 0.000 1.040 243 T HN 0.652 nan 8.240 nan 0.000 0.528 244 T N -0.850 113.697 114.554 -0.012 0.000 2.788 244 T HA -0.077 4.291 4.350 0.029 0.000 0.268 244 T C 2.330 177.037 174.700 0.012 0.000 1.044 244 T CA 0.993 63.092 62.100 -0.001 0.000 1.139 244 T CB -1.033 67.829 68.868 -0.010 0.000 0.867 244 T HN 0.840 nan 8.240 nan 0.000 0.454 245 A N 1.778 124.606 122.820 0.013 0.000 1.908 245 A HA -0.170 4.168 4.320 0.029 0.000 0.218 245 A C 2.480 180.095 177.584 0.051 0.000 1.181 245 A CA 1.836 53.891 52.037 0.030 0.000 0.627 245 A CB -0.938 18.081 19.000 0.031 0.000 0.818 245 A HN 0.659 nan 8.150 nan 0.000 0.445 246 Q N -0.659 119.169 119.800 0.046 0.000 2.124 246 Q HA -0.112 4.245 4.340 0.029 0.000 0.202 246 Q C 2.129 178.242 176.000 0.188 0.000 0.977 246 Q CA 1.596 57.452 55.803 0.089 0.000 0.850 246 Q CB -0.343 28.408 28.738 0.021 0.000 0.901 246 Q HN 0.498 nan 8.270 nan 0.000 0.429 247 V N 0.972 120.974 119.914 0.146 0.000 2.343 247 V HA -0.251 3.886 4.120 0.029 0.000 0.247 247 V C 2.097 178.266 176.094 0.125 0.000 1.051 247 V CA 1.532 63.937 62.300 0.176 0.000 1.036 247 V CB -0.417 31.464 31.823 0.097 0.000 0.654 247 V HN 0.359 nan 8.190 nan 0.000 0.451 248 L N -0.854 120.424 121.223 0.091 0.000 2.201 248 L HA -0.122 4.235 4.340 0.029 0.000 0.212 248 L C 2.209 179.167 176.870 0.147 0.000 1.105 248 L CA 1.357 56.267 54.840 0.117 0.000 0.775 248 L CB -0.391 41.712 42.059 0.072 0.000 0.913 248 L HN 0.294 nan 8.230 nan 0.000 0.440 249 I N -0.777 119.848 120.570 0.091 0.000 2.406 249 I HA -0.185 4.003 4.170 0.029 0.000 0.249 249 I C 2.695 178.795 176.117 -0.028 0.000 1.122 249 I CA 0.565 61.887 61.300 0.036 0.000 1.431 249 I CB -0.102 37.903 38.000 0.008 0.000 1.087 249 I HN 0.148 nan 8.210 nan 0.000 0.424 250 R N 1.063 121.542 120.500 -0.034 0.000 2.115 250 R HA -0.178 4.179 4.340 0.029 0.000 0.226 250 R C 2.166 178.419 176.300 -0.079 0.000 1.100 250 R CA 1.296 57.287 56.100 -0.180 0.000 0.980 250 R CB -0.748 29.321 30.300 -0.385 0.000 0.875 250 R HN 0.216 nan 8.270 nan 0.000 0.445 251 F N 2.534 122.412 119.950 -0.119 0.000 2.043 251 F HA -0.124 4.421 4.527 0.029 0.000 0.297 251 F C -1.037 174.712 175.800 -0.085 0.000 1.118 251 F CA 1.480 59.427 58.000 -0.088 0.000 1.202 251 F CB -1.197 37.781 39.000 -0.036 0.000 0.965 251 F HN 0.093 nan 8.300 nan 0.000 0.482 252 P HA -0.163 nan 4.420 nan 0.000 0.219 252 P C 2.034 179.198 177.300 -0.227 0.000 1.150 252 P CA 1.878 64.768 63.100 -0.350 0.000 0.814 252 P CB -0.383 31.208 31.700 -0.182 0.000 0.787 253 M N -0.421 119.076 119.600 -0.171 0.000 2.106 253 M HA -0.194 4.304 4.480 0.029 0.000 0.259 253 M C 2.196 178.402 176.300 -0.156 0.000 1.068 253 M CA 1.918 57.122 55.300 -0.159 0.000 1.100 253 M CB -0.919 31.562 32.600 -0.198 0.000 1.351 253 M HN -0.012 nan 8.290 nan 0.000 0.404 254 Q N -0.369 119.329 119.800 -0.170 0.000 2.472 254 Q HA -0.011 4.346 4.340 0.029 0.000 0.208 254 Q C 1.200 177.116 176.000 -0.141 0.000 0.958 254 Q CA 0.445 56.163 55.803 -0.141 0.000 0.932 254 Q CB 0.145 28.811 28.738 -0.120 0.000 1.007 254 Q HN 0.500 nan 8.270 nan 0.000 0.508 255 R N 0.324 120.708 120.500 -0.192 0.000 2.388 255 R HA 0.112 4.470 4.340 0.029 0.000 0.247 255 R C -0.339 175.878 176.300 -0.138 0.000 0.931 255 R CA 0.023 56.011 56.100 -0.187 0.000 1.082 255 R CB 0.040 30.166 30.300 -0.289 0.000 1.135 255 R HN 0.287 nan 8.270 nan 0.000 0.525 256 N N 0.508 119.137 118.700 -0.117 0.000 2.754 256 N HA -0.166 4.591 4.740 0.029 0.000 0.248 256 N C -1.083 174.376 175.510 -0.085 0.000 1.093 256 N CA 0.285 53.282 53.050 -0.089 0.000 0.699 256 N CB -1.114 37.329 38.487 -0.073 0.000 1.016 256 N HN 0.180 nan 8.380 nan 0.000 0.552 257 L N -0.292 120.871 121.223 -0.100 0.000 2.334 257 L HA 0.662 5.020 4.340 0.029 0.000 0.272 257 L C 0.689 177.529 176.870 -0.051 0.000 1.020 257 L CA -1.303 53.490 54.840 -0.079 0.000 0.812 257 L CB 1.281 43.276 42.059 -0.106 0.000 1.264 257 L HN -0.174 nan 8.230 nan 0.000 0.439 258 V N 2.095 122.000 119.914 -0.014 0.000 2.686 258 V HA 0.358 4.496 4.120 0.029 0.000 0.295 258 V C -0.041 176.080 176.094 0.045 0.000 1.057 258 V CA -0.404 61.914 62.300 0.031 0.000 1.012 258 V CB 2.040 33.907 31.823 0.074 0.000 1.006 258 V HN 0.478 nan 8.190 nan 0.000 0.477 259 V N 6.352 126.296 119.914 0.050 0.000 2.709 259 V HA 0.624 4.762 4.120 0.029 0.000 0.308 259 V C -0.475 175.656 176.094 0.060 0.000 1.062 259 V CA -0.566 61.765 62.300 0.052 0.000 0.901 259 V CB 1.964 33.799 31.823 0.020 0.000 1.003 259 V HN 0.794 nan 8.190 nan 0.000 0.425 260 I N 4.560 125.184 120.570 0.091 0.000 2.925 260 I HA 0.552 4.740 4.170 0.029 0.000 0.296 260 I C -2.664 173.527 176.117 0.123 0.000 1.413 260 I CA -1.957 59.387 61.300 0.075 0.000 0.932 260 I CB 1.357 39.391 38.000 0.057 0.000 1.873 260 I HN 0.357 nan 8.210 nan 0.000 0.619 261 P HA 0.009 nan 4.420 nan 0.000 0.268 261 P C -0.628 176.731 177.300 0.100 0.000 1.205 261 P CA 0.074 63.249 63.100 0.125 0.000 0.771 261 P CB 1.133 32.909 31.700 0.128 0.000 0.858 262 K N 2.090 122.531 120.400 0.068 0.000 2.159 262 K HA 0.480 4.817 4.320 0.029 0.000 0.266 262 K C -0.957 175.637 176.600 -0.009 0.000 0.975 262 K CA -0.392 55.905 56.287 0.017 0.000 0.865 262 K CB 0.880 33.375 32.500 -0.008 0.000 1.087 262 K HN 0.471 nan 8.250 nan 0.000 0.446 263 S N 2.205 117.885 115.700 -0.034 0.000 2.537 263 S HA 0.334 4.821 4.470 0.029 0.000 0.270 263 S C -0.186 174.374 174.600 -0.066 0.000 1.142 263 S CA -0.568 57.606 58.200 -0.044 0.000 0.870 263 S CB 1.170 64.360 63.200 -0.017 0.000 1.112 263 S HN 0.401 nan 8.310 nan 0.000 0.466 264 V N 0.950 120.826 119.914 -0.064 0.000 3.483 264 V HA 0.448 4.585 4.120 0.029 0.000 0.301 264 V C 0.284 176.349 176.094 -0.048 0.000 1.389 264 V CA -0.034 62.230 62.300 -0.061 0.000 1.101 264 V CB -0.031 31.756 31.823 -0.060 0.000 0.971 264 V HN 0.691 nan 8.190 nan 0.000 0.434 265 T N 3.268 117.799 114.554 -0.039 0.000 2.743 265 T HA 0.395 4.763 4.350 0.029 0.000 0.292 265 T C -1.849 172.841 174.700 -0.016 0.000 0.972 265 T CA -0.823 61.262 62.100 -0.025 0.000 0.967 265 T CB 1.772 70.629 68.868 -0.019 0.000 0.926 265 T HN 0.140 nan 8.240 nan 0.000 0.459 266 P HA -0.126 nan 4.420 nan 0.000 0.216 266 P C 1.173 178.481 177.300 0.014 0.000 1.153 266 P CA 1.066 64.161 63.100 -0.008 0.000 0.858 266 P CB 0.261 31.955 31.700 -0.009 0.000 0.789 267 E N -0.712 119.497 120.200 0.016 0.000 2.110 267 E HA -0.142 4.226 4.350 0.029 0.000 0.193 267 E C 2.016 178.644 176.600 0.046 0.000 0.988 267 E CA 1.080 57.498 56.400 0.029 0.000 0.804 267 E CB -0.572 29.140 29.700 0.020 0.000 0.745 267 E HN 0.254 nan 8.360 nan 0.000 0.458 268 R N 0.109 120.631 120.500 0.037 0.000 2.119 268 R HA 0.093 4.450 4.340 0.029 0.000 0.222 268 R C 2.284 178.640 176.300 0.094 0.000 1.088 268 R CA 0.743 56.875 56.100 0.053 0.000 0.984 268 R CB -0.257 30.062 30.300 0.031 0.000 0.884 268 R HN 0.180 nan 8.270 nan 0.000 0.447 269 I N 0.786 121.401 120.570 0.074 0.000 2.208 269 I HA -0.301 3.886 4.170 0.029 0.000 0.245 269 I C 2.545 178.824 176.117 0.271 0.000 1.097 269 I CA 1.478 62.845 61.300 0.111 0.000 1.363 269 I CB -0.344 37.633 38.000 -0.037 0.000 1.051 269 I HN 0.198 nan 8.210 nan 0.000 0.413 270 A N 0.132 123.063 122.820 0.186 0.000 1.897 270 A HA -0.234 4.103 4.320 0.029 0.000 0.215 270 A C 2.323 180.044 177.584 0.228 0.000 1.181 270 A CA 1.684 53.848 52.037 0.211 0.000 0.620 270 A CB -0.592 18.481 19.000 0.123 0.000 0.821 270 A HN 0.514 nan 8.150 nan 0.000 0.443 271 E N 0.164 120.462 120.200 0.162 0.000 2.077 271 E HA -0.239 4.129 4.350 0.029 0.000 0.193 271 E C 1.399 178.088 176.600 0.148 0.000 0.989 271 E CA 1.460 57.937 56.400 0.127 0.000 0.800 271 E CB -0.194 29.555 29.700 0.081 0.000 0.746 271 E HN 0.519 nan 8.360 nan 0.000 0.452 272 N N -0.197 118.618 118.700 0.191 0.000 2.381 272 N HA -0.123 4.634 4.740 0.029 0.000 0.182 272 N C 1.204 176.822 175.510 0.181 0.000 1.025 272 N CA 0.643 53.805 53.050 0.186 0.000 0.888 272 N CB -0.287 38.346 38.487 0.243 0.000 0.965 272 N HN 0.231 nan 8.380 nan 0.000 0.438 273 F N 1.363 121.364 119.950 0.085 0.000 2.512 273 F HA 0.145 4.689 4.527 0.029 0.000 0.296 273 F C 0.620 176.471 175.800 0.085 0.000 1.110 273 F CA 0.401 58.400 58.000 -0.002 0.000 1.446 273 F CB 0.247 39.238 39.000 -0.016 0.000 1.092 273 F HN -0.202 nan 8.300 nan 0.000 0.554 274 K N 1.204 121.689 120.400 0.142 0.000 2.737 274 K HA 0.162 4.500 4.320 0.029 0.000 0.251 274 K C 0.378 177.004 176.600 0.044 0.000 1.280 274 K CA 0.143 56.494 56.287 0.106 0.000 1.219 274 K CB 0.004 32.582 32.500 0.129 0.000 1.587 274 K HN 0.192 nan 8.250 nan 0.000 0.279 275 V N -2.895 116.925 119.914 -0.157 0.000 3.252 275 V HA 0.205 4.343 4.120 0.029 0.000 0.320 275 V C 0.483 176.302 176.094 -0.459 0.000 1.459 275 V CA -0.209 61.973 62.300 -0.198 0.000 1.095 275 V CB -0.615 30.987 31.823 -0.369 0.000 0.997 275 V HN 0.269 nan 8.190 nan 0.000 0.469 276 F N 2.251 122.146 119.950 -0.092 0.000 2.695 276 F HA 0.321 4.866 4.527 0.029 0.000 0.303 276 F C 1.522 177.293 175.800 -0.048 0.000 1.091 276 F CA 0.217 58.138 58.000 -0.132 0.000 1.300 276 F CB 0.398 39.289 39.000 -0.182 0.000 1.071 276 F HN 0.372 nan 8.300 nan 0.000 0.578 277 D N -0.063 120.446 120.400 0.182 0.000 2.424 277 D HA 0.099 4.756 4.640 0.029 0.000 0.220 277 D C -0.068 176.380 176.300 0.247 0.000 1.150 277 D CA -0.046 54.063 54.000 0.181 0.000 0.831 277 D CB -0.616 40.285 40.800 0.167 0.000 0.981 277 D HN 0.210 nan 8.370 nan 0.000 0.500 278 F N -1.436 118.499 119.950 -0.026 0.000 2.686 278 F HA 0.717 5.262 4.527 0.029 0.000 0.311 278 F C -1.660 174.093 175.800 -0.079 0.000 1.128 278 F CA -1.280 56.697 58.000 -0.039 0.000 0.946 278 F CB 1.423 40.394 39.000 -0.048 0.000 1.336 278 F HN -0.206 nan 8.300 nan 0.000 0.457 279 E N 2.331 122.440 120.200 -0.153 0.000 2.256 279 E HA 0.545 4.913 4.350 0.029 0.000 0.268 279 E C -1.600 174.885 176.600 -0.192 0.000 0.877 279 E CA -0.893 55.350 56.400 -0.262 0.000 0.757 279 E CB 2.148 31.800 29.700 -0.081 0.000 1.183 279 E HN 0.804 nan 8.360 nan 0.000 0.418 280 L N 2.841 123.905 121.223 -0.264 0.000 2.397 280 L HA 0.224 4.582 4.340 0.029 0.000 0.271 280 L C 0.707 177.584 176.870 0.012 0.000 1.148 280 L CA -0.303 54.468 54.840 -0.114 0.000 0.825 280 L CB 0.978 42.984 42.059 -0.088 0.000 1.117 280 L HN 0.577 nan 8.230 nan 0.000 0.456 281 S N 1.074 116.837 115.700 0.104 0.000 2.600 281 S HA 0.101 4.588 4.470 0.029 0.000 0.265 281 S C 1.172 175.797 174.600 0.042 0.000 1.325 281 S CA -0.473 57.771 58.200 0.073 0.000 1.002 281 S CB 1.342 64.598 63.200 0.093 0.000 0.921 281 S HN 0.617 nan 8.310 nan 0.000 0.554 282 S N 0.638 116.354 115.700 0.026 0.000 2.374 282 S HA -0.244 4.244 4.470 0.029 0.000 0.227 282 S C 1.932 176.542 174.600 0.017 0.000 1.037 282 S CA 1.719 59.929 58.200 0.016 0.000 1.024 282 S CB -0.657 62.548 63.200 0.008 0.000 0.861 282 S HN 0.844 nan 8.310 nan 0.000 0.456 283 Q N 0.772 120.585 119.800 0.020 0.000 2.084 283 Q HA -0.186 4.172 4.340 0.029 0.000 0.202 283 Q C 1.290 177.294 176.000 0.006 0.000 0.978 283 Q CA 1.549 57.359 55.803 0.012 0.000 0.844 283 Q CB -0.117 28.630 28.738 0.016 0.000 0.898 283 Q HN 0.412 nan 8.270 nan 0.000 0.426 284 D N -0.035 120.384 120.400 0.031 0.000 2.117 284 D HA -0.168 4.489 4.640 0.029 0.000 0.197 284 D C 1.942 178.228 176.300 -0.022 0.000 0.987 284 D CA 1.085 55.100 54.000 0.026 0.000 0.829 284 D CB -0.065 40.792 40.800 0.096 0.000 0.961 284 D HN 0.326 nan 8.370 nan 0.000 0.460 285 M N 0.418 120.033 119.600 0.025 0.000 2.086 285 M HA -0.096 4.401 4.480 0.029 0.000 0.261 285 M C 2.237 178.567 176.300 0.051 0.000 1.067 285 M CA 1.196 56.551 55.300 0.090 0.000 1.116 285 M CB -1.281 31.378 32.600 0.099 0.000 1.348 285 M HN -0.052 nan 8.290 nan 0.000 0.407 286 T N 0.412 114.966 114.554 0.000 0.000 2.821 286 T HA -0.099 4.269 4.350 0.029 0.000 0.267 286 T C 1.838 176.471 174.700 -0.111 0.000 1.046 286 T CA 1.817 63.900 62.100 -0.027 0.000 1.139 286 T CB -0.258 68.598 68.868 -0.020 0.000 0.871 286 T HN 0.400 nan 8.240 nan 0.000 0.454 287 T N 2.553 117.012 114.554 -0.158 0.000 2.674 287 T HA -0.035 4.332 4.350 0.029 0.000 0.265 287 T C 1.857 176.135 174.700 -0.703 0.000 1.039 287 T CA 0.717 62.631 62.100 -0.309 0.000 1.150 287 T CB -0.364 68.381 68.868 -0.204 0.000 0.864 287 T HN 0.069 nan 8.240 nan 0.000 0.427 288 L N 0.872 121.741 121.223 -0.590 0.000 2.079 288 L HA 0.016 4.374 4.340 0.029 0.000 0.210 288 L C 2.340 178.934 176.870 -0.460 0.000 1.081 288 L CA 1.426 55.816 54.840 -0.749 0.000 0.752 288 L CB -1.373 40.151 42.059 -0.891 0.000 0.896 288 L HN 0.320 nan 8.230 nan 0.000 0.433 289 L N -0.662 120.474 121.223 -0.146 0.000 2.131 289 L HA -0.192 4.165 4.340 0.029 0.000 0.210 289 L C 2.484 179.343 176.870 -0.018 0.000 1.092 289 L CA 1.323 56.197 54.840 0.056 0.000 0.759 289 L CB -0.563 41.553 42.059 0.095 0.000 0.903 289 L HN 0.407 nan 8.230 nan 0.000 0.435 290 S N -1.390 114.217 115.700 -0.155 0.000 2.555 290 S HA -0.132 4.355 4.470 0.029 0.000 0.230 290 S C 1.528 176.198 174.600 0.118 0.000 0.978 290 S CA 0.388 58.556 58.200 -0.053 0.000 0.934 290 S CB -0.411 62.738 63.200 -0.084 0.000 0.766 290 S HN 0.380 nan 8.310 nan 0.000 0.533 291 Y N 1.967 122.321 120.300 0.090 0.000 2.490 291 Y HA 0.379 4.946 4.550 0.029 0.000 0.281 291 Y C 0.942 176.978 175.900 0.227 0.000 1.174 291 Y CA -1.712 56.478 58.100 0.151 0.000 1.295 291 Y CB -1.541 37.030 38.460 0.185 0.000 1.062 291 Y HN 0.332 nan 8.280 nan 0.000 0.522 292 N N 2.277 121.165 118.700 0.312 0.000 2.357 292 N HA -0.071 4.686 4.740 0.029 0.000 0.257 292 N C 0.870 176.504 175.510 0.207 0.000 1.250 292 N CA 0.313 53.523 53.050 0.268 0.000 0.862 292 N CB 0.401 38.992 38.487 0.173 0.000 1.066 292 N HN 0.426 nan 8.380 nan 0.000 0.468 293 R N 1.455 122.091 120.500 0.226 0.000 2.549 293 R HA 0.259 4.616 4.340 0.029 0.000 0.399 293 R C -0.407 176.013 176.300 0.200 0.000 0.964 293 R CA -0.557 55.635 56.100 0.154 0.000 1.173 293 R CB -0.411 29.910 30.300 0.036 0.000 1.535 293 R HN 0.405 nan 8.270 nan 0.000 0.551 294 N N 0.922 119.745 118.700 0.206 0.000 2.716 294 N HA -0.222 4.535 4.740 0.029 0.000 0.250 294 N C -1.371 174.283 175.510 0.240 0.000 1.033 294 N CA 1.434 54.587 53.050 0.170 0.000 0.727 294 N CB -1.048 37.508 38.487 0.115 0.000 0.950 294 N HN 0.533 nan 8.380 nan 0.000 0.541 295 W N 1.341 122.728 121.300 0.145 0.000 2.349 295 W HA 0.415 5.094 4.660 0.032 0.000 0.309 295 W C 0.145 176.813 176.519 0.248 0.000 1.083 295 W CA -0.762 56.691 57.345 0.180 0.000 1.224 295 W CB 0.652 30.231 29.460 0.197 0.000 1.256 295 W HN -0.033 nan 8.180 nan 0.000 0.461 296 R N 4.981 125.175 120.500 -0.510 0.000 2.387 296 R HA 0.311 4.668 4.340 0.029 0.000 0.314 296 R C 0.510 176.423 176.300 -0.644 0.000 0.958 296 R CA -0.479 55.361 56.100 -0.434 0.000 0.846 296 R CB 1.881 32.005 30.300 -0.293 0.000 1.147 296 R HN 0.567 nan 8.270 nan 0.000 0.447 297 V N 2.031 121.685 119.914 -0.434 0.000 2.379 297 V HA -0.155 3.982 4.120 0.029 0.000 0.245 297 V C 0.618 176.948 176.094 0.393 0.000 1.044 297 V CA 1.258 63.513 62.300 -0.075 0.000 1.036 297 V CB 0.221 32.148 31.823 0.174 0.000 0.664 297 V HN 0.725 nan 8.190 nan 0.000 0.453 298 C N 1.478 121.004 119.300 0.376 0.000 2.206 298 C HA 0.798 5.276 4.460 0.029 0.000 0.324 298 C C 0.332 175.605 174.990 0.471 0.000 1.120 298 C CA -0.340 59.026 59.018 0.581 0.000 1.546 298 C CB -1.377 26.836 27.740 0.787 0.000 2.023 298 C HN 0.552 nan 8.230 nan 0.000 0.448 299 A N 3.995 126.958 122.820 0.237 0.000 2.610 299 A HA 0.886 5.224 4.320 0.029 0.000 0.291 299 A C -1.964 175.594 177.584 -0.043 0.000 1.086 299 A CA -0.448 51.748 52.037 0.266 0.000 0.677 299 A CB 1.259 20.401 19.000 0.237 0.000 1.278 299 A HN 0.703 nan 8.150 nan 0.000 0.414 300 L N 1.275 122.512 121.223 0.024 0.000 2.580 300 L HA 0.460 4.817 4.340 0.029 0.000 0.266 300 L C 0.123 176.888 176.870 -0.175 0.000 0.955 300 L CA -0.441 54.292 54.840 -0.179 0.000 0.886 300 L CB 1.680 43.614 42.059 -0.209 0.000 1.263 300 L HN 0.812 nan 8.230 nan 0.000 0.406 301 L N 2.893 124.003 121.223 -0.188 0.000 2.083 301 L HA -0.089 4.268 4.340 0.029 0.000 0.209 301 L C 2.182 178.929 176.870 -0.204 0.000 1.083 301 L CA 2.374 57.107 54.840 -0.179 0.000 0.752 301 L CB -0.125 41.859 42.059 -0.125 0.000 0.899 301 L HN 0.912 nan 8.230 nan 0.000 0.433 302 S N -2.905 112.681 115.700 -0.190 0.000 2.474 302 S HA -0.160 4.328 4.470 0.029 0.000 0.235 302 S C 1.697 176.190 174.600 -0.178 0.000 0.997 302 S CA 0.961 59.060 58.200 -0.167 0.000 0.949 302 S CB -1.190 61.913 63.200 -0.161 0.000 0.766 302 S HN 0.524 nan 8.310 nan 0.000 0.517 303 C N 2.217 121.383 119.300 -0.224 0.000 2.906 303 C HA 0.281 4.758 4.460 0.029 0.000 0.274 303 C C 2.725 177.438 174.990 -0.461 0.000 1.257 303 C CA 0.183 59.076 59.018 -0.208 0.000 1.695 303 C CB -1.148 26.564 27.740 -0.047 0.000 1.958 303 C HN 0.833 nan 8.230 nan 0.000 0.619 304 T N -0.564 113.593 114.554 -0.661 0.000 3.035 304 T HA -0.099 4.269 4.350 0.029 0.000 0.268 304 T C 1.540 176.143 174.700 -0.161 0.000 1.109 304 T CA 1.649 63.278 62.100 -0.785 0.000 1.119 304 T CB -0.401 68.207 68.868 -0.433 0.000 0.900 304 T HN 0.570 nan 8.240 nan 0.000 0.503 305 S N -0.180 115.454 115.700 -0.110 0.000 2.593 305 S HA 0.070 4.557 4.470 0.029 0.000 0.217 305 S C 0.732 175.354 174.600 0.036 0.000 0.966 305 S CA -0.604 57.582 58.200 -0.023 0.000 0.914 305 S CB -0.670 62.493 63.200 -0.062 0.000 0.776 305 S HN 0.671 nan 8.310 nan 0.000 0.523 306 H N 3.197 122.253 119.070 -0.024 0.000 2.732 306 H HA 0.170 4.741 4.556 0.024 0.000 0.351 306 H C 1.285 176.656 175.328 0.072 0.000 1.090 306 H CA 0.714 56.777 56.048 0.024 0.000 1.431 306 H CB 1.117 30.914 29.762 0.059 0.000 1.447 306 H HN 0.430 nan 8.280 nan 0.000 0.582 307 K N 2.723 123.199 120.400 0.126 0.000 2.283 307 K HA -0.075 4.263 4.320 0.029 0.000 0.202 307 K C 0.127 176.863 176.600 0.227 0.000 1.048 307 K CA 1.599 57.971 56.287 0.141 0.000 0.948 307 K CB 0.402 32.912 32.500 0.016 0.000 0.742 307 K HN 0.381 nan 8.250 nan 0.000 0.458 308 D N 0.052 120.701 120.400 0.415 0.000 2.368 308 D HA -0.006 4.651 4.640 0.029 0.000 0.218 308 D C -0.687 175.574 176.300 -0.066 0.000 1.112 308 D CA -0.267 53.788 54.000 0.091 0.000 0.834 308 D CB -0.101 40.700 40.800 0.002 0.000 0.953 308 D HN 0.173 nan 8.370 nan 0.000 0.505 309 Y N 3.044 123.280 120.300 -0.107 0.000 2.717 309 Y HA 0.018 4.583 4.550 0.025 0.000 0.330 309 Y C -1.371 174.285 175.900 -0.407 0.000 1.217 309 Y CA -1.095 56.826 58.100 -0.297 0.000 1.506 309 Y CB 1.055 39.357 38.460 -0.262 0.000 1.268 309 Y HN -0.076 nan 8.280 nan 0.000 0.561 310 P HA -0.053 nan 4.420 nan 0.000 0.235 310 P C 0.183 177.159 177.300 -0.540 0.000 1.177 310 P CA 1.001 63.634 63.100 -0.779 0.000 0.785 310 P CB 0.209 31.396 31.700 -0.855 0.000 0.885 311 F N -1.022 118.610 119.950 -0.530 0.000 2.645 311 F HA 0.192 4.740 4.527 0.035 0.000 0.300 311 F C 1.968 177.745 175.800 -0.039 0.000 1.115 311 F CA -0.402 57.465 58.000 -0.220 0.000 1.355 311 F CB -1.141 37.761 39.000 -0.163 0.000 1.026 311 F HN 0.015 nan 8.300 nan 0.000 0.536 312 H N -0.560 118.648 119.070 0.230 0.000 2.448 312 H HA 0.085 4.657 4.556 0.027 0.000 0.292 312 H C 0.863 176.262 175.328 0.118 0.000 1.035 312 H CA 0.528 56.681 56.048 0.175 0.000 1.349 312 H CB 0.117 29.960 29.762 0.135 0.000 1.425 312 H HN 0.096 nan 8.280 nan 0.000 0.539 313 E N 1.354 121.661 120.200 0.179 0.000 2.390 313 E HA -0.033 4.335 4.350 0.029 0.000 0.261 313 E C 1.329 178.021 176.600 0.153 0.000 1.076 313 E CA -0.068 56.397 56.400 0.108 0.000 0.905 313 E CB 1.209 30.905 29.700 -0.006 0.000 0.984 313 E HN 0.346 nan 8.360 nan 0.000 0.427 314 E N 1.032 121.329 120.200 0.162 0.000 2.097 314 E HA -0.163 4.204 4.350 0.029 0.000 0.196 314 E C 0.272 177.075 176.600 0.338 0.000 1.000 314 E CA 1.366 57.908 56.400 0.237 0.000 0.804 314 E CB 0.130 30.002 29.700 0.286 0.000 0.740 314 E HN 0.421 nan 8.360 nan 0.000 0.454 315 F N 0.000 120.019 119.950 0.115 0.000 2.286 315 F HA 0.000 4.546 4.527 0.032 0.000 0.279 315 F CA 0.000 58.061 58.000 0.102 0.000 1.383 315 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574