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 2cl3_1_A DATA FIRST_RESID 21 DATA SEQUENCE GNKYIQQTKP LTLERTINLY PLTNYTFGTK EPLYEKDSSV AARFQRMREE DATA SEQUENCE FDKIGMRRTV EGVLIVHEHR LPHVLLLQLG TTFFKLPGGE LNPGEDEVEG DATA SEQUENCE LKRLMTEILG RQDXXXXXWV IDDCIGNWWR PNFEPPQYPY IPAHITKPKE DATA SEQUENCE HKKLFLVQLQ EKALFAVPKN YKLVAAPLFE LYDNAPGYGP IISSLPQLLS DATA SEQUENCE RFNFIYN 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 21 G C 0.000 174.856 174.900 -0.074 0.000 0.946 21 G CA 0.000 45.067 45.100 -0.055 0.000 0.502 22 N N 1.369 120.013 118.700 -0.093 0.000 2.503 22 N HA 0.466 5.205 4.740 -0.002 0.000 0.267 22 N C -0.132 175.254 175.510 -0.208 0.000 1.214 22 N CA 0.309 53.294 53.050 -0.108 0.000 0.959 22 N CB 1.079 39.529 38.487 -0.062 0.000 1.142 22 N HN 0.250 nan 8.380 nan 0.000 0.455 23 K N 0.802 121.111 120.400 -0.152 0.000 2.208 23 K HA 0.405 4.723 4.320 -0.002 0.000 0.247 23 K C -0.975 175.578 176.600 -0.078 0.000 0.953 23 K CA -0.590 55.589 56.287 -0.179 0.000 0.837 23 K CB 1.049 33.504 32.500 -0.075 0.000 1.131 23 K HN 0.333 nan 8.250 nan 0.000 0.431 24 Y N 1.460 121.761 120.300 0.002 0.000 2.330 24 Y HA 0.249 4.798 4.550 -0.002 0.000 0.336 24 Y C 0.466 176.368 175.900 0.003 0.000 1.036 24 Y CA -1.394 56.708 58.100 0.003 0.000 1.125 24 Y CB 0.602 39.064 38.460 0.003 0.000 1.194 24 Y HN 0.276 nan 8.280 nan 0.000 0.469 25 I N 4.035 124.709 120.570 0.174 0.000 2.618 25 I HA -0.031 4.138 4.170 -0.002 0.000 0.284 25 I C 0.603 176.768 176.117 0.080 0.000 1.146 25 I CA -0.264 61.092 61.300 0.093 0.000 1.425 25 I CB 0.268 38.304 38.000 0.060 0.000 1.383 25 I HN 0.673 nan 8.210 nan 0.000 0.562 26 Q N 6.028 125.864 119.800 0.061 0.000 2.327 26 Q HA 0.219 4.558 4.340 -0.002 0.000 0.254 26 Q C -0.317 175.698 176.000 0.026 0.000 0.952 26 Q CA -0.583 55.249 55.803 0.048 0.000 0.884 26 Q CB 1.259 30.021 28.738 0.040 0.000 1.224 26 Q HN 0.606 nan 8.270 nan 0.000 0.422 27 Q N 1.324 121.134 119.800 0.016 0.000 2.373 27 Q HA 0.102 4.441 4.340 -0.002 0.000 0.255 27 Q C -0.671 175.334 176.000 0.008 0.000 0.980 27 Q CA -0.166 55.640 55.803 0.005 0.000 0.882 27 Q CB 0.914 29.650 28.738 -0.003 0.000 1.249 27 Q HN 0.704 nan 8.270 nan 0.000 0.438 28 T N 4.017 118.575 114.554 0.006 0.000 2.903 28 T HA -0.070 4.279 4.350 -0.002 0.000 0.299 28 T C -0.157 174.546 174.700 0.004 0.000 1.041 28 T CA 0.338 62.442 62.100 0.007 0.000 1.138 28 T CB 0.014 68.887 68.868 0.008 0.000 1.040 28 T HN 0.531 nan 8.240 nan 0.000 0.524 29 K N 3.602 124.004 120.400 0.002 0.000 2.380 29 K HA 0.219 4.538 4.320 -0.002 0.000 0.267 29 K C -2.627 173.972 176.600 -0.003 0.000 0.990 29 K CA -1.368 54.919 56.287 -0.001 0.000 0.946 29 K CB -0.252 32.245 32.500 -0.005 0.000 0.937 29 K HN 0.185 nan 8.250 nan 0.000 0.491 30 P HA -0.071 nan 4.420 nan 0.000 0.265 30 P C 0.298 177.594 177.300 -0.007 0.000 1.187 30 P CA 0.057 63.155 63.100 -0.004 0.000 0.766 30 P CB 0.394 32.090 31.700 -0.006 0.000 0.820 31 L N 1.499 122.724 121.223 0.002 0.000 2.362 31 L HA -0.145 4.193 4.340 -0.002 0.000 0.219 31 L C 2.233 179.096 176.870 -0.012 0.000 1.134 31 L CA 1.759 56.603 54.840 0.006 0.000 0.807 31 L CB -1.176 40.899 42.059 0.028 0.000 0.927 31 L HN 0.516 nan 8.230 nan 0.000 0.447 32 T N -2.346 112.198 114.554 -0.016 0.000 2.867 32 T HA -0.170 4.179 4.350 -0.002 0.000 0.268 32 T C 1.751 176.415 174.700 -0.059 0.000 1.057 32 T CA 0.773 62.852 62.100 -0.034 0.000 1.136 32 T CB -0.185 68.670 68.868 -0.022 0.000 0.874 32 T HN 0.150 nan 8.240 nan 0.000 0.466 33 L N 0.792 121.987 121.223 -0.048 0.000 2.168 33 L HA 0.448 4.787 4.340 -0.002 0.000 0.203 33 L C 0.768 177.596 176.870 -0.070 0.000 1.078 33 L CA 1.188 55.995 54.840 -0.055 0.000 0.780 33 L CB -0.080 41.958 42.059 -0.035 0.000 0.939 33 L HN 0.392 nan 8.230 nan 0.000 0.451 34 E N -0.308 119.857 120.200 -0.058 0.000 2.302 34 E HA 0.299 4.648 4.350 -0.002 0.000 0.263 34 E C -1.184 175.388 176.600 -0.046 0.000 0.897 34 E CA -0.632 55.730 56.400 -0.063 0.000 0.809 34 E CB 1.012 30.685 29.700 -0.044 0.000 1.270 34 E HN -0.078 nan 8.360 nan 0.000 0.410 35 R N 2.546 123.009 120.500 -0.062 0.000 2.288 35 R HA 0.360 4.698 4.340 -0.002 0.000 0.326 35 R C -1.301 175.031 176.300 0.053 0.000 0.959 35 R CA -0.156 55.955 56.100 0.017 0.000 0.834 35 R CB 1.200 31.522 30.300 0.037 0.000 1.157 35 R HN 0.304 nan 8.270 nan 0.000 0.470 36 T N 5.455 120.032 114.554 0.039 0.000 2.837 36 T HA 0.517 4.866 4.350 -0.002 0.000 0.285 36 T C -0.249 174.468 174.700 0.029 0.000 0.984 36 T CA -0.351 61.752 62.100 0.006 0.000 1.049 36 T CB 0.635 69.501 68.868 -0.003 0.000 0.947 36 T HN 0.314 nan 8.240 nan 0.000 0.472 37 I N 3.408 123.979 120.570 0.003 0.000 2.499 37 I HA 0.303 4.471 4.170 -0.002 0.000 0.288 37 I C -0.236 175.914 176.117 0.055 0.000 1.048 37 I CA -0.918 60.410 61.300 0.047 0.000 1.062 37 I CB 1.963 39.987 38.000 0.041 0.000 1.238 37 I HN 0.529 nan 8.210 nan 0.000 0.426 38 N N 6.750 125.462 118.700 0.019 0.000 2.458 38 N HA 0.440 5.179 4.740 -0.002 0.000 0.270 38 N C -0.622 174.790 175.510 -0.164 0.000 1.102 38 N CA -0.139 52.845 53.050 -0.110 0.000 0.967 38 N CB 1.642 40.091 38.487 -0.063 0.000 1.078 38 N HN 0.434 nan 8.380 nan 0.000 0.471 39 L N 2.599 123.631 121.223 -0.318 0.000 2.330 39 L HA 0.522 4.861 4.340 -0.002 0.000 0.271 39 L C -0.719 175.941 176.870 -0.349 0.000 1.013 39 L CA -0.900 53.835 54.840 -0.175 0.000 0.816 39 L CB 0.909 42.927 42.059 -0.069 0.000 1.287 39 L HN 0.395 nan 8.230 nan 0.000 0.435 40 Y N 0.255 120.764 120.300 0.349 0.000 2.570 40 Y HA 0.462 5.011 4.550 -0.002 0.000 0.345 40 Y C -2.291 173.652 175.900 0.070 0.000 1.014 40 Y CA -2.704 55.556 58.100 0.267 0.000 1.063 40 Y CB 1.267 39.826 38.460 0.166 0.000 1.272 40 Y HN 0.361 nan 8.280 nan 0.000 0.477 41 P HA -0.033 nan 4.420 nan 0.000 0.269 41 P C 0.692 177.952 177.300 -0.066 0.000 1.209 41 P CA -0.118 62.765 63.100 -0.361 0.000 0.776 41 P CB 0.783 32.339 31.700 -0.240 0.000 0.876 42 L N 3.961 125.113 121.223 -0.119 0.000 2.089 42 L HA -0.218 4.120 4.340 -0.002 0.000 0.213 42 L C 1.930 178.846 176.870 0.077 0.000 1.079 42 L CA 2.815 57.673 54.840 0.030 0.000 0.758 42 L CB -1.880 40.092 42.059 -0.146 0.000 0.891 42 L HN 0.486 nan 8.230 nan 0.000 0.433 43 T N -4.121 110.406 114.554 -0.045 0.000 3.098 43 T HA -0.076 4.273 4.350 -0.002 0.000 0.266 43 T C 1.561 176.197 174.700 -0.106 0.000 1.145 43 T CA 1.021 63.091 62.100 -0.049 0.000 1.092 43 T CB -0.711 68.118 68.868 -0.065 0.000 0.908 43 T HN 0.315 nan 8.240 nan 0.000 0.526 44 N N 0.620 119.186 118.700 -0.223 0.000 2.550 44 N HA 0.111 4.850 4.740 -0.002 0.000 0.186 44 N C -0.879 174.245 175.510 -0.643 0.000 1.110 44 N CA 0.428 53.184 53.050 -0.491 0.000 0.912 44 N CB -0.162 37.900 38.487 -0.709 0.000 0.968 44 N HN 0.577 nan 8.380 nan 0.000 0.448 45 Y N -1.029 119.277 120.300 0.009 0.000 2.409 45 Y HA 0.470 5.019 4.550 -0.002 0.000 0.343 45 Y C 0.534 176.488 175.900 0.089 0.000 0.973 45 Y CA -1.261 56.870 58.100 0.050 0.000 1.064 45 Y CB 1.694 40.278 38.460 0.208 0.000 1.207 45 Y HN -0.208 nan 8.280 nan 0.000 0.452 46 T N -0.120 114.559 114.554 0.208 0.000 2.883 46 T HA 0.813 5.162 4.350 -0.002 0.000 0.296 46 T C -1.185 173.696 174.700 0.301 0.000 1.117 46 T CA -0.891 61.321 62.100 0.186 0.000 1.006 46 T CB 1.805 70.679 68.868 0.011 0.000 1.191 46 T HN 0.494 nan 8.240 nan 0.000 0.508 47 F N -0.814 119.218 119.950 0.137 0.000 2.576 47 F HA 0.906 5.433 4.527 -0.002 0.000 0.313 47 F C -0.234 175.614 175.800 0.079 0.000 1.078 47 F CA -0.947 57.145 58.000 0.153 0.000 0.921 47 F CB 1.454 40.563 39.000 0.182 0.000 1.232 47 F HN 0.959 nan 8.300 nan 0.000 0.459 48 G N 0.945 109.794 108.800 0.082 0.000 2.511 48 G HA2 0.549 4.508 3.960 -0.002 0.000 0.318 48 G HA3 0.549 4.508 3.960 -0.002 0.000 0.318 48 G C -1.416 173.604 174.900 0.199 0.000 1.210 48 G CA -0.993 44.094 45.100 -0.021 0.000 0.969 48 G HN 0.771 nan 8.290 nan 0.000 0.484 49 T N 0.540 115.165 114.554 0.118 0.000 2.909 49 T HA 0.502 4.851 4.350 -0.002 0.000 0.289 49 T C 0.327 175.061 174.700 0.056 0.000 1.005 49 T CA -0.230 61.953 62.100 0.138 0.000 1.084 49 T CB 1.022 69.955 68.868 0.109 0.000 0.975 49 T HN 0.719 nan 8.240 nan 0.000 0.509 50 K N 1.028 121.439 120.400 0.019 0.000 2.263 50 K HA 0.606 4.924 4.320 -0.002 0.000 0.249 50 K C -0.786 175.768 176.600 -0.077 0.000 1.076 50 K CA -1.149 55.121 56.287 -0.029 0.000 0.884 50 K CB 1.060 33.541 32.500 -0.033 0.000 1.394 50 K HN 0.175 nan 8.250 nan 0.000 0.476 51 E N 1.951 122.093 120.200 -0.097 0.000 2.418 51 E HA 0.123 4.472 4.350 -0.002 0.000 0.261 51 E C -2.086 174.375 176.600 -0.233 0.000 1.070 51 E CA -1.502 54.816 56.400 -0.136 0.000 0.931 51 E CB 0.199 29.826 29.700 -0.121 0.000 0.954 51 E HN 0.420 nan 8.360 nan 0.000 0.439 52 P HA 0.084 nan 4.420 nan 0.000 0.272 52 P C -0.515 176.429 177.300 -0.594 0.000 1.223 52 P CA -0.381 62.452 63.100 -0.444 0.000 0.784 52 P CB 0.552 31.981 31.700 -0.451 0.000 0.923 53 L N 3.559 124.445 121.223 -0.561 0.000 2.316 53 L HA 0.409 4.748 4.340 -0.002 0.000 0.280 53 L C -1.165 175.606 176.870 -0.165 0.000 1.006 53 L CA -0.910 53.690 54.840 -0.399 0.000 0.836 53 L CB 0.127 41.950 42.059 -0.393 0.000 1.221 53 L HN 0.142 nan 8.230 nan 0.000 0.418 54 Y N 2.746 123.054 120.300 0.014 0.000 2.299 54 Y HA 0.370 4.918 4.550 -0.002 0.000 0.326 54 Y C 0.866 176.809 175.900 0.071 0.000 1.164 54 Y CA -0.669 57.462 58.100 0.052 0.000 1.234 54 Y CB 0.539 39.015 38.460 0.027 0.000 1.219 54 Y HN 0.484 nan 8.280 nan 0.000 0.497 55 E N 2.229 122.593 120.200 0.273 0.000 2.442 55 E HA -0.066 4.283 4.350 -0.002 0.000 0.262 55 E C 0.772 177.446 176.600 0.122 0.000 1.004 55 E CA 0.087 56.592 56.400 0.177 0.000 0.928 55 E CB 0.728 30.527 29.700 0.166 0.000 0.937 55 E HN 0.666 nan 8.360 nan 0.000 0.446 56 K N 1.288 121.739 120.400 0.084 0.000 2.097 56 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 56 K C -0.103 176.511 176.600 0.024 0.000 1.049 56 K CA 1.001 57.319 56.287 0.051 0.000 0.933 56 K CB 0.292 32.813 32.500 0.035 0.000 0.717 56 K HN 0.410 nan 8.250 nan 0.000 0.442 57 D N -0.451 119.954 120.400 0.008 0.000 2.303 57 D HA 0.019 4.658 4.640 -0.002 0.000 0.236 57 D C 0.401 176.686 176.300 -0.024 0.000 1.068 57 D CA -0.008 53.976 54.000 -0.026 0.000 0.830 57 D CB 1.969 42.726 40.800 -0.072 0.000 1.109 57 D HN 0.068 nan 8.370 nan 0.000 0.496 58 S N 0.736 116.419 115.700 -0.029 0.000 2.527 58 S HA 0.039 4.508 4.470 -0.002 0.000 0.222 58 S C 0.739 175.310 174.600 -0.049 0.000 0.985 58 S CA 0.009 58.188 58.200 -0.035 0.000 0.921 58 S CB -0.034 63.142 63.200 -0.040 0.000 0.772 58 S HN 0.462 nan 8.310 nan 0.000 0.529 59 S N -1.211 114.455 115.700 -0.057 0.000 2.615 59 S HA 0.536 5.005 4.470 -0.002 0.000 0.269 59 S C 0.517 175.075 174.600 -0.071 0.000 1.161 59 S CA -0.338 57.826 58.200 -0.061 0.000 0.817 59 S CB 1.030 64.208 63.200 -0.037 0.000 1.131 59 S HN -0.043 nan 8.310 nan 0.000 0.467 60 V N 1.427 121.311 119.914 -0.049 0.000 2.287 60 V HA -0.136 3.983 4.120 -0.002 0.000 0.248 60 V C 3.058 179.200 176.094 0.081 0.000 1.053 60 V CA 2.694 64.995 62.300 0.001 0.000 1.027 60 V CB -1.662 30.203 31.823 0.070 0.000 0.646 60 V HN 1.034 nan 8.190 nan 0.000 0.447 61 A N 0.081 122.943 122.820 0.070 0.000 1.883 61 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 61 A C 2.424 180.038 177.584 0.050 0.000 1.186 61 A CA 2.431 54.518 52.037 0.082 0.000 0.624 61 A CB -0.905 18.118 19.000 0.039 0.000 0.822 61 A HN 0.606 nan 8.150 nan 0.000 0.444 62 A N -0.511 122.308 122.820 -0.001 0.000 1.930 62 A HA -0.138 4.181 4.320 -0.002 0.000 0.217 62 A C 2.217 179.767 177.584 -0.056 0.000 1.175 62 A CA 1.754 53.777 52.037 -0.022 0.000 0.627 62 A CB -0.489 18.493 19.000 -0.030 0.000 0.815 62 A HN 0.607 nan 8.150 nan 0.000 0.443 63 R N -1.437 118.988 120.500 -0.125 0.000 2.080 63 R HA -0.148 4.190 4.340 -0.002 0.000 0.236 63 R C 1.650 177.763 176.300 -0.311 0.000 1.137 63 R CA 2.101 58.036 56.100 -0.275 0.000 0.943 63 R CB -0.438 29.582 30.300 -0.466 0.000 0.846 63 R HN 0.422 nan 8.270 nan 0.000 0.431 64 F N 0.720 120.677 119.950 0.013 0.000 2.325 64 F HA -0.030 4.496 4.527 -0.002 0.000 0.299 64 F C 2.557 178.326 175.800 -0.053 0.000 1.090 64 F CA 0.958 58.972 58.000 0.022 0.000 1.392 64 F CB -0.499 38.523 39.000 0.037 0.000 1.053 64 F HN 0.169 nan 8.300 nan 0.000 0.521 65 Q N 0.997 120.838 119.800 0.068 0.000 2.046 65 Q HA -0.172 4.167 4.340 -0.002 0.000 0.200 65 Q C 2.363 178.350 176.000 -0.022 0.000 0.975 65 Q CA 1.686 57.485 55.803 -0.007 0.000 0.836 65 Q CB -0.311 28.425 28.738 -0.003 0.000 0.896 65 Q HN 0.330 nan 8.270 nan 0.000 0.428 66 R N -0.702 119.793 120.500 -0.009 0.000 2.096 66 R HA -0.090 4.248 4.340 -0.002 0.000 0.235 66 R C 2.326 178.651 176.300 0.043 0.000 1.127 66 R CA 1.542 57.645 56.100 0.005 0.000 0.968 66 R CB -0.296 30.001 30.300 -0.004 0.000 0.861 66 R HN 0.438 nan 8.270 nan 0.000 0.440 67 M N 0.168 119.808 119.600 0.067 0.000 2.117 67 M HA -0.201 4.278 4.480 -0.002 0.000 0.262 67 M C 2.110 178.552 176.300 0.236 0.000 1.065 67 M CA 1.729 57.151 55.300 0.205 0.000 1.114 67 M CB -0.004 32.791 32.600 0.324 0.000 1.361 67 M HN 0.140 nan 8.290 nan 0.000 0.408 68 R N -0.137 120.301 120.500 -0.103 0.000 2.066 68 R HA -0.142 4.196 4.340 -0.002 0.000 0.232 68 R C 2.018 178.289 176.300 -0.047 0.000 1.131 68 R CA 1.961 57.784 56.100 -0.461 0.000 0.955 68 R CB -0.349 29.554 30.300 -0.662 0.000 0.851 68 R HN 0.515 nan 8.270 nan 0.000 0.432 69 E N 0.482 120.674 120.200 -0.014 0.000 2.058 69 E HA -0.213 4.135 4.350 -0.002 0.000 0.194 69 E C 1.902 178.551 176.600 0.082 0.000 0.997 69 E CA 1.412 57.830 56.400 0.030 0.000 0.801 69 E CB 0.015 29.724 29.700 0.015 0.000 0.746 69 E HN 0.414 nan 8.360 nan 0.000 0.450 70 E N -0.021 120.246 120.200 0.112 0.000 2.150 70 E HA -0.161 4.187 4.350 -0.002 0.000 0.193 70 E C 1.813 178.521 176.600 0.181 0.000 0.985 70 E CA 0.480 56.955 56.400 0.126 0.000 0.814 70 E CB -0.127 29.647 29.700 0.123 0.000 0.752 70 E HN 0.189 nan 8.360 nan 0.000 0.466 71 F N 2.492 122.532 119.950 0.151 0.000 2.134 71 F HA -0.199 4.326 4.527 -0.002 0.000 0.299 71 F C 1.650 177.539 175.800 0.148 0.000 1.097 71 F CA 1.567 59.693 58.000 0.209 0.000 1.264 71 F CB 0.037 39.291 39.000 0.424 0.000 1.001 71 F HN -0.112 nan 8.300 nan 0.000 0.479 72 D N 0.241 120.758 120.400 0.196 0.000 2.144 72 D HA -0.150 4.489 4.640 -0.002 0.000 0.199 72 D C 2.159 178.455 176.300 -0.007 0.000 0.984 72 D CA 1.318 55.366 54.000 0.080 0.000 0.834 72 D CB -0.211 40.651 40.800 0.103 0.000 0.955 72 D HN 0.379 nan 8.370 nan 0.000 0.465 73 K N 0.032 120.436 120.400 0.008 0.000 2.005 73 K HA 0.063 4.381 4.320 -0.002 0.000 0.206 73 K C 2.045 178.624 176.600 -0.035 0.000 1.044 73 K CA 0.887 57.170 56.287 -0.006 0.000 0.942 73 K CB 0.173 32.682 32.500 0.015 0.000 0.727 73 K HN 0.254 nan 8.250 nan 0.000 0.439 74 I N -3.317 117.231 120.570 -0.037 0.000 4.154 74 I HA 0.367 4.536 4.170 -0.002 0.000 0.334 74 I C 0.545 176.607 176.117 -0.092 0.000 1.371 74 I CA -0.283 60.992 61.300 -0.042 0.000 1.110 74 I CB 0.960 38.963 38.000 0.004 0.000 1.085 74 I HN 0.214 nan 8.210 nan 0.000 0.398 75 G N 2.234 110.891 108.800 -0.239 0.000 2.568 75 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.222 75 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.222 75 G C -0.294 174.524 174.900 -0.138 0.000 1.321 75 G CA -0.097 44.742 45.100 -0.435 0.000 0.893 75 G HN 0.477 nan 8.290 nan 0.000 0.569 76 M N 1.023 120.669 119.600 0.076 0.000 2.260 76 M HA 0.245 4.724 4.480 -0.002 0.000 0.348 76 M C 1.081 177.540 176.300 0.265 0.000 1.342 76 M CA -0.017 55.508 55.300 0.376 0.000 1.040 76 M CB 0.244 33.048 32.600 0.339 0.000 1.810 76 M HN 0.670 nan 8.290 nan 0.000 0.453 77 R N 4.976 125.648 120.500 0.286 0.000 2.489 77 R HA 0.120 4.458 4.340 -0.002 0.000 0.287 77 R C -0.947 175.437 176.300 0.140 0.000 1.053 77 R CA 0.298 56.509 56.100 0.185 0.000 1.036 77 R CB 0.531 30.934 30.300 0.171 0.000 0.966 77 R HN 0.716 nan 8.270 nan 0.000 0.432 78 R N 3.298 123.851 120.500 0.088 0.000 2.275 78 R HA 0.231 4.569 4.340 -0.002 0.000 0.326 78 R C -0.881 175.412 176.300 -0.012 0.000 0.973 78 R CA -0.506 55.615 56.100 0.034 0.000 0.854 78 R CB 2.092 32.424 30.300 0.053 0.000 1.156 78 R HN 0.571 nan 8.270 nan 0.000 0.487 79 T N 2.404 116.919 114.554 -0.066 0.000 2.859 79 T HA 0.464 4.813 4.350 -0.002 0.000 0.281 79 T C -0.276 174.374 174.700 -0.084 0.000 1.005 79 T CA -0.650 61.414 62.100 -0.060 0.000 1.025 79 T CB 1.718 70.554 68.868 -0.052 0.000 0.977 79 T HN 0.376 nan 8.240 nan 0.000 0.458 80 V N 0.416 120.310 119.914 -0.033 0.000 2.789 80 V HA 0.808 4.927 4.120 -0.002 0.000 0.311 80 V C -0.966 175.136 176.094 0.012 0.000 1.073 80 V CA -0.941 61.378 62.300 0.031 0.000 0.921 80 V CB 2.062 33.933 31.823 0.079 0.000 1.009 80 V HN 0.903 nan 8.190 nan 0.000 0.426 81 E N 2.182 122.415 120.200 0.055 0.000 2.314 81 E HA 0.670 5.019 4.350 -0.002 0.000 0.272 81 E C -0.541 176.082 176.600 0.039 0.000 0.884 81 E CA -0.772 55.627 56.400 -0.003 0.000 0.753 81 E CB 2.661 32.336 29.700 -0.043 0.000 1.213 81 E HN 1.109 nan 8.360 nan 0.000 0.432 82 G N 0.688 109.458 108.800 -0.050 0.000 2.372 82 G HA2 0.478 4.437 3.960 -0.002 0.000 0.323 82 G HA3 0.478 4.437 3.960 -0.002 0.000 0.323 82 G C -0.718 174.136 174.900 -0.076 0.000 1.152 82 G CA -0.416 44.647 45.100 -0.063 0.000 0.906 82 G HN 0.231 nan 8.290 nan 0.000 0.460 83 V N 3.683 123.576 119.914 -0.035 0.000 2.294 83 V HA 0.281 4.400 4.120 -0.002 0.000 0.272 83 V C -0.596 175.463 176.094 -0.058 0.000 1.027 83 V CA -0.652 61.618 62.300 -0.050 0.000 0.823 83 V CB 0.765 32.578 31.823 -0.016 0.000 1.030 83 V HN 0.480 nan 8.190 nan 0.000 0.457 84 L N 6.826 127.994 121.223 -0.092 0.000 2.282 84 L HA 0.597 4.936 4.340 -0.002 0.000 0.288 84 L C -0.173 176.634 176.870 -0.105 0.000 1.033 84 L CA 0.019 54.809 54.840 -0.083 0.000 0.807 84 L CB 1.213 43.201 42.059 -0.120 0.000 1.209 84 L HN 0.427 nan 8.230 nan 0.000 0.423 85 I N 3.966 124.485 120.570 -0.086 0.000 2.474 85 I HA 0.725 4.894 4.170 -0.002 0.000 0.294 85 I C -0.074 175.996 176.117 -0.078 0.000 1.005 85 I CA -0.949 60.282 61.300 -0.115 0.000 1.113 85 I CB 2.022 39.909 38.000 -0.189 0.000 1.289 85 I HN 0.421 nan 8.210 nan 0.000 0.436 86 V N 1.792 121.674 119.914 -0.055 0.000 3.156 86 V HA 0.733 4.852 4.120 -0.002 0.000 0.311 86 V C -1.121 175.036 176.094 0.104 0.000 1.208 86 V CA -0.629 61.696 62.300 0.041 0.000 1.063 86 V CB 1.940 33.757 31.823 -0.010 0.000 1.098 86 V HN 0.951 nan 8.190 nan 0.000 0.452 87 H N -1.217 117.884 119.070 0.051 0.000 2.865 87 H HA 0.849 5.404 4.556 -0.002 0.000 0.372 87 H C -1.041 174.229 175.328 -0.097 0.000 1.173 87 H CA -0.606 55.474 56.048 0.052 0.000 1.147 87 H CB 2.264 32.159 29.762 0.222 0.000 1.805 87 H HN 0.910 nan 8.280 nan 0.000 0.553 88 E N 1.406 121.531 120.200 -0.125 0.000 2.241 88 E HA 0.189 4.537 4.350 -0.002 0.000 0.263 88 E C -1.005 175.588 176.600 -0.012 0.000 0.882 88 E CA -0.957 55.271 56.400 -0.287 0.000 0.769 88 E CB 0.565 29.990 29.700 -0.458 0.000 1.185 88 E HN 1.027 nan 8.360 nan 0.000 0.415 89 H N 3.219 122.371 119.070 0.137 0.000 2.713 89 H HA -0.184 4.371 4.556 -0.002 0.000 0.311 89 H C 0.011 175.358 175.328 0.031 0.000 1.175 89 H CA 0.883 56.992 56.048 0.101 0.000 1.143 89 H CB -1.174 28.629 29.762 0.068 0.000 1.434 89 H HN 0.701 nan 8.280 nan 0.000 0.418 90 R N -2.020 118.547 120.500 0.111 0.000 3.875 90 R HA -0.194 4.145 4.340 -0.002 0.000 0.321 90 R C -0.820 175.078 176.300 -0.671 0.000 1.196 90 R CA 1.169 56.888 56.100 -0.635 0.000 0.868 90 R CB -1.625 28.298 30.300 -0.628 0.000 1.333 90 R HN 0.402 nan 8.270 nan 0.000 0.522 91 L N 0.474 121.653 121.223 -0.074 0.000 2.325 91 L HA 0.509 4.848 4.340 -0.002 0.000 0.281 91 L C -2.218 174.800 176.870 0.246 0.000 1.004 91 L CA -2.463 52.423 54.840 0.076 0.000 0.823 91 L CB 1.578 43.758 42.059 0.202 0.000 1.236 91 L HN -0.311 nan 8.230 nan 0.000 0.415 92 P HA 0.136 nan 4.420 nan 0.000 0.268 92 P C -1.205 176.117 177.300 0.037 0.000 1.205 92 P CA 0.111 63.247 63.100 0.059 0.000 0.771 92 P CB 0.424 31.992 31.700 -0.220 0.000 0.858 93 H N -0.330 118.660 119.070 -0.133 0.000 2.717 93 H HA 0.461 5.016 4.556 -0.002 0.000 0.366 93 H C -0.659 174.563 175.328 -0.176 0.000 1.132 93 H CA -0.801 55.147 56.048 -0.167 0.000 1.180 93 H CB 1.140 30.820 29.762 -0.136 0.000 1.678 93 H HN 0.001 nan 8.280 nan 0.000 0.537 94 V N 4.105 123.960 119.914 -0.098 0.000 2.439 94 V HA 0.201 4.320 4.120 -0.002 0.000 0.282 94 V C 0.191 176.206 176.094 -0.131 0.000 1.039 94 V CA -0.797 61.426 62.300 -0.129 0.000 0.913 94 V CB 1.170 32.895 31.823 -0.162 0.000 0.983 94 V HN 0.539 nan 8.190 nan 0.000 0.460 95 L N 6.240 127.375 121.223 -0.145 0.000 2.360 95 L HA 0.448 4.786 4.340 -0.002 0.000 0.276 95 L C -0.367 176.408 176.870 -0.157 0.000 1.121 95 L CA 0.138 54.877 54.840 -0.168 0.000 0.845 95 L CB 0.312 42.221 42.059 -0.251 0.000 1.143 95 L HN 0.432 nan 8.230 nan 0.000 0.452 96 L N 4.242 125.394 121.223 -0.118 0.000 2.333 96 L HA 0.592 4.931 4.340 -0.002 0.000 0.263 96 L C -0.668 176.161 176.870 -0.069 0.000 1.014 96 L CA -0.782 54.018 54.840 -0.067 0.000 0.820 96 L CB 2.367 44.442 42.059 0.027 0.000 1.352 96 L HN 0.435 nan 8.230 nan 0.000 0.421 97 L N 1.759 122.907 121.223 -0.125 0.000 2.280 97 L HA 0.430 4.769 4.340 -0.002 0.000 0.287 97 L C -0.295 176.366 176.870 -0.349 0.000 1.023 97 L CA -0.207 54.479 54.840 -0.256 0.000 0.819 97 L CB 1.553 43.369 42.059 -0.406 0.000 1.212 97 L HN 0.569 nan 8.230 nan 0.000 0.420 98 Q N 2.605 122.209 119.800 -0.326 0.000 2.296 98 Q HA 0.286 4.624 4.340 -0.002 0.000 0.257 98 Q C -0.203 175.465 176.000 -0.552 0.000 0.942 98 Q CA -0.465 54.995 55.803 -0.571 0.000 0.939 98 Q CB 1.254 29.723 28.738 -0.447 0.000 1.198 98 Q HN 0.615 nan 8.270 nan 0.000 0.429 99 L N 2.985 123.786 121.223 -0.704 0.000 2.672 99 L HA 0.482 4.820 4.340 -0.002 0.000 0.236 99 L C 0.573 177.306 176.870 -0.229 0.000 1.092 99 L CA 0.493 55.030 54.840 -0.506 0.000 0.887 99 L CB 1.171 42.743 42.059 -0.812 0.000 1.168 99 L HN 0.682 nan 8.230 nan 0.000 0.502 100 G N -2.682 105.962 108.800 -0.259 0.000 2.645 100 G HA2 0.355 4.313 3.960 -0.002 0.000 0.292 100 G HA3 0.355 4.313 3.960 -0.002 0.000 0.292 100 G C 0.219 174.999 174.900 -0.200 0.000 1.415 100 G CA 0.226 45.260 45.100 -0.109 0.000 0.785 100 G HN -0.225 nan 8.290 nan 0.000 0.483 101 T N 0.152 114.644 114.554 -0.104 0.000 2.665 101 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 101 T C 2.160 176.802 174.700 -0.096 0.000 1.035 101 T CA 2.539 64.587 62.100 -0.086 0.000 1.151 101 T CB -0.343 68.504 68.868 -0.035 0.000 0.862 101 T HN 0.990 nan 8.240 nan 0.000 0.438 102 T N -1.545 112.964 114.554 -0.075 0.000 3.182 102 T HA 0.391 4.739 4.350 -0.002 0.000 0.277 102 T C -0.367 174.348 174.700 0.026 0.000 1.013 102 T CA -0.666 61.426 62.100 -0.013 0.000 0.900 102 T CB -0.293 68.564 68.868 -0.019 0.000 1.098 102 T HN 0.121 nan 8.240 nan 0.000 0.543 103 F N 2.387 122.106 119.950 -0.385 0.000 2.382 103 F HA 0.738 5.264 4.527 -0.002 0.000 0.361 103 F C -1.912 173.561 175.800 -0.546 0.000 1.109 103 F CA -3.110 54.701 58.000 -0.314 0.000 1.031 103 F CB 0.366 39.219 39.000 -0.244 0.000 1.234 103 F HN 0.057 nan 8.300 nan 0.000 0.445 104 F N 5.318 125.232 119.950 -0.060 0.000 2.532 104 F HA 0.572 5.098 4.527 -0.002 0.000 0.321 104 F C -0.302 175.365 175.800 -0.222 0.000 1.089 104 F CA -0.791 57.090 58.000 -0.199 0.000 0.926 104 F CB 2.141 41.157 39.000 0.026 0.000 1.168 104 F HN 0.405 nan 8.300 nan 0.000 0.459 105 K N 2.344 122.644 120.400 -0.167 0.000 2.482 105 K HA 0.720 5.039 4.320 -0.002 0.000 0.257 105 K C -1.696 174.823 176.600 -0.134 0.000 0.969 105 K CA -0.886 55.312 56.287 -0.149 0.000 0.842 105 K CB 2.121 34.465 32.500 -0.261 0.000 1.359 105 K HN 0.620 nan 8.250 nan 0.000 0.441 106 L N 2.106 123.262 121.223 -0.110 0.000 2.436 106 L HA 0.331 4.669 4.340 -0.002 0.000 0.265 106 L C -1.889 174.898 176.870 -0.139 0.000 1.168 106 L CA -2.076 52.691 54.840 -0.122 0.000 0.815 106 L CB 0.634 42.631 42.059 -0.103 0.000 1.109 106 L HN 0.590 nan 8.230 nan 0.000 0.462 107 P HA 0.250 nan 4.420 nan 0.000 0.271 107 P C -0.191 177.021 177.300 -0.147 0.000 1.220 107 P CA 0.214 63.220 63.100 -0.156 0.000 0.768 107 P CB 1.279 32.850 31.700 -0.215 0.000 0.848 108 G N 0.914 109.646 108.800 -0.113 0.000 2.367 108 G HA2 0.547 4.506 3.960 -0.002 0.000 0.272 108 G HA3 0.547 4.506 3.960 -0.002 0.000 0.272 108 G C -0.751 174.112 174.900 -0.061 0.000 1.271 108 G CA 0.255 45.298 45.100 -0.096 0.000 0.893 108 G HN 0.799 nan 8.290 nan 0.000 0.485 109 G N -1.312 107.459 108.800 -0.047 0.000 2.398 109 G HA2 0.472 4.431 3.960 -0.002 0.000 0.251 109 G HA3 0.472 4.431 3.960 -0.002 0.000 0.251 109 G C -1.659 173.228 174.900 -0.021 0.000 1.277 109 G CA -0.179 44.905 45.100 -0.027 0.000 0.927 109 G HN 0.752 nan 8.290 nan 0.000 0.477 110 E N 0.502 120.697 120.200 -0.007 0.000 2.174 110 E HA 0.509 4.857 4.350 -0.002 0.000 0.282 110 E C 0.042 176.644 176.600 0.003 0.000 0.992 110 E CA -0.438 55.964 56.400 0.003 0.000 0.803 110 E CB 1.835 31.545 29.700 0.017 0.000 1.090 110 E HN 0.378 nan 8.360 nan 0.000 0.396 111 L N 2.901 124.128 121.223 0.006 0.000 2.461 111 L HA 0.118 4.457 4.340 -0.002 0.000 0.272 111 L C 0.403 177.284 176.870 0.019 0.000 1.197 111 L CA -0.031 54.815 54.840 0.009 0.000 0.836 111 L CB 0.131 42.198 42.059 0.013 0.000 1.105 111 L HN 0.501 nan 8.230 nan 0.000 0.477 112 N N 2.091 120.801 118.700 0.017 0.000 2.530 112 N HA 0.226 4.965 4.740 -0.002 0.000 0.277 112 N C -2.474 173.051 175.510 0.025 0.000 1.168 112 N CA -1.248 51.815 53.050 0.020 0.000 0.979 112 N CB 0.386 38.882 38.487 0.016 0.000 1.141 112 N HN 0.389 nan 8.380 nan 0.000 0.459 113 P HA -0.003 nan 4.420 nan 0.000 0.262 113 P C 0.810 178.125 177.300 0.025 0.000 1.182 113 P CA 0.865 63.981 63.100 0.027 0.000 0.761 113 P CB 0.434 32.148 31.700 0.022 0.000 0.795 114 G N 1.706 110.523 108.800 0.030 0.000 2.225 114 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.254 114 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.254 114 G C 0.259 175.175 174.900 0.027 0.000 0.988 114 G CA 0.065 45.182 45.100 0.028 0.000 0.625 114 G HN 0.639 nan 8.290 nan 0.000 0.527 115 E N 1.145 121.360 120.200 0.025 0.000 2.338 115 E HA 0.401 4.750 4.350 -0.002 0.000 0.272 115 E C 0.077 176.689 176.600 0.021 0.000 1.029 115 E CA -0.345 56.066 56.400 0.018 0.000 0.872 115 E CB 0.341 30.048 29.700 0.012 0.000 1.015 115 E HN 0.267 nan 8.360 nan 0.000 0.417 116 D N 3.244 123.653 120.400 0.014 0.000 2.443 116 D HA -0.071 4.568 4.640 -0.002 0.000 0.239 116 D C 0.755 177.052 176.300 -0.005 0.000 1.136 116 D CA 0.535 54.543 54.000 0.013 0.000 0.879 116 D CB 0.872 41.674 40.800 0.004 0.000 1.195 116 D HN 0.473 nan 8.370 nan 0.000 0.443 117 E N 1.578 121.785 120.200 0.012 0.000 2.038 117 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 117 E C 1.962 178.459 176.600 -0.170 0.000 1.000 117 E CA 1.129 57.526 56.400 -0.004 0.000 0.803 117 E CB 0.036 29.822 29.700 0.143 0.000 0.750 117 E HN 0.358 nan 8.360 nan 0.000 0.448 118 V N 1.600 121.373 119.914 -0.235 0.000 2.358 118 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 118 V C 2.179 178.152 176.094 -0.202 0.000 1.047 118 V CA 1.539 63.618 62.300 -0.368 0.000 1.035 118 V CB -0.379 31.271 31.823 -0.288 0.000 0.658 118 V HN 0.190 nan 8.190 nan 0.000 0.452 119 E N 0.683 120.821 120.200 -0.103 0.000 2.072 119 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 119 E C 2.353 178.921 176.600 -0.055 0.000 0.985 119 E CA 1.408 57.776 56.400 -0.053 0.000 0.801 119 E CB -0.791 28.897 29.700 -0.020 0.000 0.750 119 E HN 0.593 nan 8.360 nan 0.000 0.452 120 G N 1.545 110.307 108.800 -0.063 0.000 2.446 120 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.217 120 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.217 120 G C 1.610 176.454 174.900 -0.092 0.000 1.168 120 G CA 0.881 45.947 45.100 -0.057 0.000 0.771 120 G HN 0.244 nan 8.290 nan 0.000 0.551 121 L N 0.763 121.893 121.223 -0.155 0.000 2.046 121 L HA 0.061 4.400 4.340 -0.002 0.000 0.208 121 L C 2.732 179.459 176.870 -0.238 0.000 1.077 121 L CA 1.882 56.597 54.840 -0.208 0.000 0.747 121 L CB -0.599 41.276 42.059 -0.306 0.000 0.896 121 L HN 0.171 nan 8.230 nan 0.000 0.432 122 K N -0.754 119.539 120.400 -0.178 0.000 2.032 122 K HA -0.253 4.066 4.320 -0.002 0.000 0.209 122 K C 2.267 178.864 176.600 -0.006 0.000 1.048 122 K CA 1.819 58.060 56.287 -0.077 0.000 0.927 122 K CB -0.353 32.202 32.500 0.091 0.000 0.712 122 K HN 0.320 nan 8.250 nan 0.000 0.441 123 R N 1.342 121.838 120.500 -0.006 0.000 2.083 123 R HA -0.147 4.192 4.340 -0.002 0.000 0.237 123 R C 2.249 178.544 176.300 -0.009 0.000 1.137 123 R CA 1.365 57.475 56.100 0.016 0.000 0.951 123 R CB -0.282 30.020 30.300 0.003 0.000 0.851 123 R HN 0.128 nan 8.270 nan 0.000 0.434 124 L N 0.240 121.424 121.223 -0.065 0.000 2.056 124 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 124 L C 2.697 179.500 176.870 -0.112 0.000 1.078 124 L CA 1.030 55.825 54.840 -0.076 0.000 0.749 124 L CB -0.284 41.722 42.059 -0.087 0.000 0.901 124 L HN 0.272 nan 8.230 nan 0.000 0.433 125 M N -1.024 118.431 119.600 -0.242 0.000 2.108 125 M HA -0.180 4.299 4.480 -0.002 0.000 0.261 125 M C 2.319 178.603 176.300 -0.027 0.000 1.066 125 M CA 1.863 56.917 55.300 -0.411 0.000 1.107 125 M CB -1.325 30.518 32.600 -1.261 0.000 1.356 125 M HN 0.237 nan 8.290 nan 0.000 0.406 126 T N 0.471 115.130 114.554 0.176 0.000 2.777 126 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 126 T C 1.745 176.544 174.700 0.164 0.000 1.040 126 T CA 1.316 63.617 62.100 0.335 0.000 1.141 126 T CB -0.184 68.874 68.868 0.316 0.000 0.868 126 T HN 0.443 nan 8.240 nan 0.000 0.444 127 E N 0.465 120.713 120.200 0.079 0.000 2.070 127 E HA -0.118 4.230 4.350 -0.002 0.000 0.197 127 E C 2.108 178.720 176.600 0.021 0.000 1.004 127 E CA 1.216 57.637 56.400 0.035 0.000 0.805 127 E CB -0.248 29.457 29.700 0.009 0.000 0.744 127 E HN 0.482 nan 8.360 nan 0.000 0.451 128 I N 0.056 120.638 120.570 0.020 0.000 2.277 128 I HA -0.177 3.992 4.170 -0.002 0.000 0.243 128 I C 2.012 178.156 176.117 0.045 0.000 1.094 128 I CA 0.930 62.237 61.300 0.012 0.000 1.393 128 I CB 0.169 38.186 38.000 0.027 0.000 1.078 128 I HN 0.045 nan 8.210 nan 0.000 0.417 129 L N -0.158 121.139 121.223 0.124 0.000 2.817 129 L HA 0.313 4.651 4.340 -0.002 0.000 0.248 129 L C 1.141 178.234 176.870 0.372 0.000 1.133 129 L CA -0.356 54.627 54.840 0.239 0.000 0.935 129 L CB 0.130 42.331 42.059 0.237 0.000 1.266 129 L HN 0.136 nan 8.230 nan 0.000 0.535 130 G N 1.858 110.845 108.800 0.312 0.000 2.299 130 G HA2 0.136 4.095 3.960 -0.002 0.000 0.256 130 G HA3 0.136 4.095 3.960 -0.002 0.000 0.256 130 G C 0.373 175.364 174.900 0.153 0.000 1.259 130 G CA -0.250 45.010 45.100 0.266 0.000 0.943 130 G HN 0.378 nan 8.290 nan 0.000 0.479 131 R N 1.704 122.265 120.500 0.103 0.000 2.756 131 R HA 0.100 4.439 4.340 -0.002 0.000 0.264 131 R C 0.386 176.697 176.300 0.017 0.000 1.026 131 R CA 0.198 56.323 56.100 0.041 0.000 1.121 131 R CB 0.671 30.955 30.300 -0.027 0.000 0.999 131 R HN 0.534 nan 8.270 nan 0.000 0.449 132 Q N 0.470 120.275 119.800 0.008 0.000 2.247 132 Q HA 0.056 4.395 4.340 -0.002 0.000 0.204 132 Q C -0.692 175.298 176.000 -0.016 0.000 0.872 132 Q CA -0.017 55.785 55.803 -0.001 0.000 0.951 132 Q CB 0.526 29.265 28.738 0.001 0.000 1.099 132 Q HN 0.727 nan 8.270 nan 0.000 0.501 140 V N 5.094 125.161 119.914 0.255 0.000 2.333 140 V HA 0.446 4.564 4.120 -0.002 0.000 0.274 140 V C -0.058 176.121 176.094 0.140 0.000 1.028 140 V CA -0.386 62.007 62.300 0.154 0.000 0.851 140 V CB 0.667 32.563 31.823 0.121 0.000 1.000 140 V HN 0.424 nan 8.190 nan 0.000 0.456 141 I N 4.290 124.915 120.570 0.092 0.000 2.595 141 I HA 0.410 4.579 4.170 -0.002 0.000 0.275 141 I C -0.222 175.935 176.117 0.067 0.000 1.092 141 I CA -0.085 61.244 61.300 0.048 0.000 1.145 141 I CB 1.325 39.274 38.000 -0.084 0.000 1.276 141 I HN 0.454 nan 8.210 nan 0.000 0.497 142 D N 2.956 123.425 120.400 0.115 0.000 2.431 142 D HA 0.177 4.816 4.640 -0.002 0.000 0.213 142 D C -0.491 175.918 176.300 0.181 0.000 1.130 142 D CA 0.295 54.373 54.000 0.130 0.000 0.834 142 D CB 0.811 41.674 40.800 0.106 0.000 0.985 142 D HN 0.453 nan 8.370 nan 0.000 0.504 143 D N -0.023 120.523 120.400 0.243 0.000 2.863 143 D HA 0.171 4.810 4.640 -0.002 0.000 0.245 143 D C -1.068 175.404 176.300 0.286 0.000 1.211 143 D CA -0.475 53.678 54.000 0.256 0.000 0.888 143 D CB 2.087 43.040 40.800 0.255 0.000 1.483 143 D HN -0.104 nan 8.370 nan 0.000 0.533 144 C N 4.002 123.401 119.300 0.165 0.000 2.347 144 C HA 0.509 4.968 4.460 -0.002 0.000 0.353 144 C C 1.526 176.513 174.990 -0.005 0.000 1.273 144 C CA -0.439 58.527 59.018 -0.088 0.000 1.861 144 C CB -1.245 26.395 27.740 -0.167 0.000 2.420 144 C HN 0.806 nan 8.230 nan 0.000 0.542 145 I N 3.865 124.413 120.570 -0.037 0.000 4.035 145 I HA 0.549 4.718 4.170 -0.002 0.000 0.321 145 I C 0.739 176.872 176.117 0.027 0.000 1.289 145 I CA 0.392 61.736 61.300 0.073 0.000 1.236 145 I CB -0.008 38.103 38.000 0.185 0.000 1.076 145 I HN 0.738 nan 8.210 nan 0.000 0.418 146 G N 0.757 109.527 108.800 -0.049 0.000 2.451 146 G HA2 0.343 4.302 3.960 -0.002 0.000 0.292 146 G HA3 0.343 4.302 3.960 -0.002 0.000 0.292 146 G C -2.219 172.631 174.900 -0.082 0.000 1.427 146 G CA -0.714 44.370 45.100 -0.026 0.000 0.792 146 G HN 0.087 nan 8.290 nan 0.000 0.498 147 N N -0.701 117.925 118.700 -0.124 0.000 2.260 147 N HA 0.544 5.283 4.740 -0.002 0.000 0.293 147 N C -1.812 173.446 175.510 -0.420 0.000 1.058 147 N CA -0.306 52.585 53.050 -0.265 0.000 0.824 147 N CB 2.512 40.784 38.487 -0.358 0.000 1.551 147 N HN 0.494 nan 8.380 nan 0.000 0.475 148 W N 0.908 121.949 121.300 -0.431 0.000 2.819 148 W HA 0.559 5.217 4.660 -0.002 0.000 0.337 148 W C -0.638 175.673 176.519 -0.348 0.000 1.077 148 W CA -0.512 56.695 57.345 -0.230 0.000 1.226 148 W CB 1.649 31.034 29.460 -0.124 0.000 1.419 148 W HN 0.224 nan 8.180 nan 0.000 0.502 149 W N 2.515 123.963 121.300 0.246 0.000 2.819 149 W HA 0.474 5.133 4.660 -0.002 0.000 0.337 149 W C -0.354 176.262 176.519 0.162 0.000 1.077 149 W CA -1.288 56.159 57.345 0.169 0.000 1.226 149 W CB 2.245 31.737 29.460 0.053 0.000 1.419 149 W HN 0.089 nan 8.180 nan 0.000 0.502 150 R N 4.774 125.470 120.500 0.326 0.000 2.275 150 R HA 0.228 4.566 4.340 -0.002 0.000 0.326 150 R C -1.531 174.846 176.300 0.128 0.000 0.973 150 R CA -1.460 54.760 56.100 0.199 0.000 0.854 150 R CB 1.540 31.920 30.300 0.133 0.000 1.156 150 R HN 0.053 nan 8.270 nan 0.000 0.487 151 P HA -0.073 nan 4.420 nan 0.000 0.219 151 P C -0.729 176.480 177.300 -0.151 0.000 1.150 151 P CA 0.949 64.054 63.100 0.009 0.000 0.814 151 P CB 0.383 32.102 31.700 0.032 0.000 0.787 152 N N -1.783 116.820 118.700 -0.163 0.000 2.577 152 N HA 0.374 5.112 4.740 -0.002 0.000 0.285 152 N C -0.924 174.381 175.510 -0.341 0.000 1.309 152 N CA -0.808 52.064 53.050 -0.297 0.000 0.798 152 N CB 0.676 39.086 38.487 -0.130 0.000 1.463 152 N HN -0.264 nan 8.380 nan 0.000 0.518 153 F N 1.154 121.042 119.950 -0.103 0.000 2.666 153 F HA 0.278 4.804 4.527 -0.002 0.000 0.362 153 F C 0.087 175.563 175.800 -0.541 0.000 1.190 153 F CA 0.173 58.119 58.000 -0.090 0.000 1.328 153 F CB -0.732 38.256 39.000 -0.020 0.000 1.682 153 F HN 0.194 nan 8.300 nan 0.000 0.623 154 E N -0.225 119.738 120.200 -0.395 0.000 2.433 154 E HA 0.245 4.593 4.350 -0.002 0.000 0.278 154 E C -2.052 174.430 176.600 -0.196 0.000 0.976 154 E CA -2.032 54.007 56.400 -0.600 0.000 0.793 154 E CB 1.732 31.277 29.700 -0.258 0.000 1.311 154 E HN -0.123 nan 8.360 nan 0.000 0.460 155 P HA -0.050 nan 4.420 nan 0.000 0.216 155 P C -2.187 175.127 177.300 0.023 0.000 1.150 155 P CA 0.952 64.123 63.100 0.118 0.000 0.837 155 P CB -0.896 30.845 31.700 0.067 0.000 0.786 156 P HA 0.084 nan 4.420 nan 0.000 0.268 156 P C -0.482 176.719 177.300 -0.166 0.000 1.204 156 P CA 0.760 63.781 63.100 -0.132 0.000 0.768 156 P CB 0.295 31.957 31.700 -0.063 0.000 0.842 157 Q N 1.518 121.116 119.800 -0.335 0.000 2.397 157 Q HA 0.569 4.907 4.340 -0.002 0.000 0.275 157 Q C -1.245 174.575 176.000 -0.300 0.000 1.090 157 Q CA -0.601 55.119 55.803 -0.139 0.000 0.809 157 Q CB 2.049 30.811 28.738 0.039 0.000 1.362 157 Q HN 0.400 nan 8.270 nan 0.000 0.431 158 Y N 0.188 120.654 120.300 0.277 0.000 2.512 158 Y HA 0.346 4.895 4.550 -0.002 0.000 0.348 158 Y C -1.872 173.819 175.900 -0.348 0.000 0.990 158 Y CA -2.344 55.683 58.100 -0.122 0.000 1.033 158 Y CB 1.644 39.710 38.460 -0.657 0.000 1.259 158 Y HN 0.488 nan 8.280 nan 0.000 0.461 159 P HA 0.023 nan 4.420 nan 0.000 0.255 159 P C -1.378 175.905 177.300 -0.027 0.000 1.427 159 P CA 0.682 63.296 63.100 -0.810 0.000 0.863 159 P CB -0.354 30.753 31.700 -0.988 0.000 1.444 160 Y N -3.119 117.278 120.300 0.161 0.000 2.656 160 Y HA 0.523 5.071 4.550 -0.002 0.000 0.334 160 Y C -0.655 175.145 175.900 -0.168 0.000 1.179 160 Y CA -2.002 56.085 58.100 -0.022 0.000 1.050 160 Y CB 0.262 38.653 38.460 -0.115 0.000 1.308 160 Y HN -0.371 nan 8.280 nan 0.000 0.456 161 I N 3.643 123.942 120.570 -0.452 0.000 2.379 161 I HA 0.308 4.477 4.170 -0.002 0.000 0.290 161 I C -2.259 173.778 176.117 -0.134 0.000 1.063 161 I CA -1.683 59.328 61.300 -0.481 0.000 1.351 161 I CB 0.549 38.108 38.000 -0.735 0.000 1.410 161 I HN 0.372 nan 8.210 nan 0.000 0.505 162 P HA 0.066 nan 4.420 nan 0.000 0.269 162 P C -0.308 176.903 177.300 -0.147 0.000 1.215 162 P CA -0.365 62.691 63.100 -0.073 0.000 0.780 162 P CB 0.538 32.098 31.700 -0.233 0.000 0.898 163 A N 2.188 124.886 122.820 -0.203 0.000 2.567 163 A HA 0.020 4.339 4.320 -0.002 0.000 0.240 163 A C 0.336 177.700 177.584 -0.366 0.000 1.053 163 A CA 0.540 52.333 52.037 -0.407 0.000 0.755 163 A CB -1.269 17.395 19.000 -0.559 0.000 0.978 163 A HN 0.889 nan 8.150 nan 0.000 0.507 164 H N -0.939 118.086 119.070 -0.075 0.000 3.237 164 H HA -0.160 4.394 4.556 -0.002 0.000 0.231 164 H C -0.285 175.005 175.328 -0.062 0.000 1.148 164 H CA 0.856 56.867 56.048 -0.061 0.000 1.155 164 H CB -1.957 27.775 29.762 -0.050 0.000 1.210 164 H HN 0.594 nan 8.280 nan 0.000 0.317 165 I N 2.218 122.775 120.570 -0.022 0.000 2.301 165 I HA 0.081 4.249 4.170 -0.002 0.000 0.292 165 I C 1.450 177.535 176.117 -0.054 0.000 1.046 165 I CA 0.562 61.838 61.300 -0.040 0.000 1.282 165 I CB 1.063 39.018 38.000 -0.075 0.000 1.409 165 I HN 0.335 nan 8.210 nan 0.000 0.484 166 T N 1.440 115.986 114.554 -0.013 0.000 2.990 166 T HA 0.222 4.571 4.350 -0.002 0.000 0.250 166 T C 0.764 175.482 174.700 0.030 0.000 1.041 166 T CA 0.055 62.152 62.100 -0.005 0.000 1.010 166 T CB 0.291 69.169 68.868 0.016 0.000 1.003 166 T HN 0.209 nan 8.240 nan 0.000 0.499 167 K N 2.817 123.249 120.400 0.052 0.000 2.842 167 K HA 0.381 4.700 4.320 -0.002 0.000 0.176 167 K C -3.051 173.598 176.600 0.082 0.000 1.080 167 K CA -2.058 54.312 56.287 0.138 0.000 0.954 167 K CB 1.381 34.018 32.500 0.228 0.000 1.203 167 K HN 0.293 nan 8.250 nan 0.000 0.611 168 P HA 0.096 nan 4.420 nan 0.000 0.269 168 P C 0.503 177.842 177.300 0.064 0.000 1.215 168 P CA -0.243 62.896 63.100 0.064 0.000 0.780 168 P CB 0.998 32.830 31.700 0.218 0.000 0.898 169 K N 0.342 120.652 120.400 -0.150 0.000 2.314 169 K HA 0.065 4.383 4.320 -0.002 0.000 0.198 169 K C 0.727 177.394 176.600 0.112 0.000 1.045 169 K CA 0.825 56.955 56.287 -0.262 0.000 0.988 169 K CB 0.375 32.409 32.500 -0.775 0.000 0.783 169 K HN 0.605 nan 8.250 nan 0.000 0.484 170 E N -0.032 120.259 120.200 0.153 0.000 2.343 170 E HA 0.148 4.497 4.350 -0.002 0.000 0.278 170 E C -1.658 175.081 176.600 0.231 0.000 0.910 170 E CA -0.501 56.011 56.400 0.188 0.000 0.757 170 E CB 1.524 31.302 29.700 0.129 0.000 1.218 170 E HN 0.182 nan 8.360 nan 0.000 0.435 171 H N 4.281 123.372 119.070 0.034 0.000 2.646 171 H HA 0.346 4.901 4.556 -0.002 0.000 0.328 171 H C -1.251 173.959 175.328 -0.197 0.000 0.998 171 H CA -0.826 55.095 56.048 -0.212 0.000 1.225 171 H CB 1.274 30.972 29.762 -0.106 0.000 1.457 171 H HN 0.306 nan 8.280 nan 0.000 0.505 172 K N 5.298 125.516 120.400 -0.302 0.000 2.213 172 K HA 0.239 4.557 4.320 -0.002 0.000 0.270 172 K C -1.099 175.257 176.600 -0.406 0.000 1.002 172 K CA -0.763 55.349 56.287 -0.292 0.000 0.868 172 K CB 1.036 33.475 32.500 -0.102 0.000 1.093 172 K HN 0.523 nan 8.250 nan 0.000 0.454 173 K N 4.747 124.912 120.400 -0.391 0.000 2.292 173 K HA 0.334 4.653 4.320 -0.002 0.000 0.257 173 K C -1.377 175.077 176.600 -0.244 0.000 0.940 173 K CA -0.810 55.261 56.287 -0.359 0.000 0.811 173 K CB 0.858 33.126 32.500 -0.388 0.000 1.120 173 K HN 0.341 nan 8.250 nan 0.000 0.428 174 L N 4.925 125.970 121.223 -0.296 0.000 2.317 174 L HA 0.547 4.886 4.340 -0.002 0.000 0.281 174 L C -1.027 175.618 176.870 -0.374 0.000 1.024 174 L CA -0.172 54.565 54.840 -0.171 0.000 0.810 174 L CB 0.893 42.931 42.059 -0.034 0.000 1.240 174 L HN 0.561 nan 8.230 nan 0.000 0.427 175 F N 2.555 122.502 119.950 -0.005 0.000 2.551 175 F HA 0.504 5.030 4.527 -0.002 0.000 0.316 175 F C -0.081 175.715 175.800 -0.007 0.000 1.089 175 F CA -0.749 57.255 58.000 0.007 0.000 0.915 175 F CB 1.826 40.819 39.000 -0.013 0.000 1.186 175 F HN 0.185 nan 8.300 nan 0.000 0.456 176 L N 3.673 125.008 121.223 0.186 0.000 2.313 176 L HA 0.538 4.876 4.340 -0.002 0.000 0.282 176 L C -1.050 175.868 176.870 0.079 0.000 1.092 176 L CA -0.445 54.433 54.840 0.063 0.000 0.831 176 L CB 0.590 42.604 42.059 -0.075 0.000 1.159 176 L HN 0.401 nan 8.230 nan 0.000 0.442 177 V N 5.568 125.511 119.914 0.048 0.000 2.328 177 V HA 0.246 4.365 4.120 -0.002 0.000 0.278 177 V C -0.072 176.089 176.094 0.111 0.000 1.021 177 V CA -0.571 61.776 62.300 0.079 0.000 0.838 177 V CB 1.208 33.045 31.823 0.023 0.000 0.999 177 V HN 0.753 nan 8.190 nan 0.000 0.447 178 Q N 4.633 124.512 119.800 0.133 0.000 2.293 178 Q HA 0.452 4.790 4.340 -0.002 0.000 0.263 178 Q C -0.608 175.515 176.000 0.207 0.000 1.002 178 Q CA -0.052 55.839 55.803 0.147 0.000 0.910 178 Q CB 1.222 30.038 28.738 0.130 0.000 1.185 178 Q HN 0.610 nan 8.270 nan 0.000 0.401 179 L N 2.463 123.824 121.223 0.230 0.000 2.399 179 L HA 0.178 4.517 4.340 -0.002 0.000 0.266 179 L C 0.735 177.751 176.870 0.243 0.000 1.114 179 L CA -0.795 54.205 54.840 0.266 0.000 0.804 179 L CB 0.741 42.957 42.059 0.262 0.000 1.146 179 L HN 0.505 nan 8.230 nan 0.000 0.451 180 Q N 1.079 120.959 119.800 0.134 0.000 2.471 180 Q HA -0.041 4.298 4.340 -0.002 0.000 0.223 180 Q C 0.829 176.684 176.000 -0.242 0.000 1.045 180 Q CA -0.009 55.774 55.803 -0.033 0.000 0.956 180 Q CB 0.681 29.364 28.738 -0.092 0.000 1.249 180 Q HN 0.599 nan 8.270 nan 0.000 0.549 181 E N 0.549 120.342 120.200 -0.677 0.000 2.097 181 E HA -0.181 4.167 4.350 -0.002 0.000 0.196 181 E C -0.379 175.788 176.600 -0.721 0.000 1.000 181 E CA 1.415 57.057 56.400 -1.264 0.000 0.804 181 E CB 0.380 29.582 29.700 -0.830 0.000 0.740 181 E HN 0.275 nan 8.360 nan 0.000 0.454 182 K N -1.043 119.079 120.400 -0.464 0.000 2.435 182 K HA 0.697 5.016 4.320 -0.002 0.000 0.251 182 K C -1.501 174.939 176.600 -0.265 0.000 0.954 182 K CA -0.553 55.451 56.287 -0.472 0.000 0.820 182 K CB 2.361 34.644 32.500 -0.361 0.000 1.292 182 K HN 0.063 nan 8.250 nan 0.000 0.436 183 A N 1.574 124.259 122.820 -0.224 0.000 2.604 183 A HA 0.605 4.924 4.320 -0.002 0.000 0.295 183 A C -2.140 175.193 177.584 -0.419 0.000 1.067 183 A CA -0.682 51.181 52.037 -0.289 0.000 0.683 183 A CB 1.351 20.145 19.000 -0.343 0.000 1.281 183 A HN 0.536 nan 8.150 nan 0.000 0.407 184 L N 1.328 122.276 121.223 -0.459 0.000 2.307 184 L HA 0.901 5.240 4.340 -0.002 0.000 0.284 184 L C -1.671 174.946 176.870 -0.423 0.000 1.023 184 L CA -0.339 54.290 54.840 -0.351 0.000 0.810 184 L CB 0.700 42.652 42.059 -0.177 0.000 1.231 184 L HN 0.523 nan 8.230 nan 0.000 0.423 185 F N 3.540 123.574 119.950 0.140 0.000 2.492 185 F HA 0.786 5.311 4.527 -0.002 0.000 0.327 185 F C 0.373 176.268 175.800 0.157 0.000 1.079 185 F CA -0.655 57.442 58.000 0.161 0.000 0.967 185 F CB 1.855 40.968 39.000 0.188 0.000 1.169 185 F HN 0.596 nan 8.300 nan 0.000 0.472 186 A N 2.281 125.293 122.820 0.319 0.000 2.273 186 A HA 0.743 5.062 4.320 -0.002 0.000 0.315 186 A C -1.294 176.396 177.584 0.177 0.000 1.256 186 A CA -0.611 51.552 52.037 0.210 0.000 0.851 186 A CB 0.581 19.652 19.000 0.118 0.000 1.172 186 A HN 0.537 nan 8.150 nan 0.000 0.508 187 V N 4.992 125.009 119.914 0.172 0.000 2.448 187 V HA 0.347 4.466 4.120 -0.002 0.000 0.295 187 V C -2.375 173.686 176.094 -0.055 0.000 1.025 187 V CA -1.911 60.423 62.300 0.056 0.000 0.859 187 V CB 1.667 33.505 31.823 0.024 0.000 0.988 187 V HN 0.764 nan 8.190 nan 0.000 0.431 188 P HA 0.055 nan 4.420 nan 0.000 0.264 188 P C 0.723 177.870 177.300 -0.255 0.000 1.183 188 P CA 0.121 62.992 63.100 -0.382 0.000 0.763 188 P CB 0.643 31.838 31.700 -0.843 0.000 0.807 189 K N 3.279 123.586 120.400 -0.155 0.000 2.160 189 K HA -0.209 4.110 4.320 -0.002 0.000 0.206 189 K C 1.445 178.033 176.600 -0.021 0.000 1.047 189 K CA 1.606 57.862 56.287 -0.051 0.000 0.930 189 K CB -0.181 32.293 32.500 -0.043 0.000 0.720 189 K HN 0.542 nan 8.250 nan 0.000 0.450 190 N N -0.395 118.280 118.700 -0.042 0.000 2.521 190 N HA -0.126 4.613 4.740 -0.002 0.000 0.188 190 N C -0.539 175.098 175.510 0.212 0.000 1.146 190 N CA 0.562 53.656 53.050 0.074 0.000 0.893 190 N CB 0.079 38.633 38.487 0.111 0.000 0.975 190 N HN 0.008 nan 8.380 nan 0.000 0.451 191 Y N 0.895 121.127 120.300 -0.114 0.000 2.446 191 Y HA 0.479 5.027 4.550 -0.002 0.000 0.338 191 Y C 0.221 176.007 175.900 -0.190 0.000 1.055 191 Y CA -2.075 55.925 58.100 -0.167 0.000 1.101 191 Y CB 1.243 39.598 38.460 -0.175 0.000 1.221 191 Y HN -0.125 nan 8.280 nan 0.000 0.460 192 K N 2.810 123.166 120.400 -0.072 0.000 2.274 192 K HA 0.495 4.813 4.320 -0.002 0.000 0.262 192 K C -1.492 174.998 176.600 -0.184 0.000 0.961 192 K CA -0.859 55.330 56.287 -0.164 0.000 0.833 192 K CB 0.985 33.412 32.500 -0.120 0.000 1.102 192 K HN 0.553 nan 8.250 nan 0.000 0.436 193 L N 6.747 127.793 121.223 -0.295 0.000 2.325 193 L HA 0.284 4.622 4.340 -0.002 0.000 0.284 193 L C -0.828 175.951 176.870 -0.151 0.000 1.089 193 L CA -0.140 54.560 54.840 -0.234 0.000 0.836 193 L CB 0.864 42.751 42.059 -0.288 0.000 1.184 193 L HN 0.453 nan 8.230 nan 0.000 0.444 194 V N 2.686 122.557 119.914 -0.072 0.000 2.919 194 V HA 0.987 5.106 4.120 -0.002 0.000 0.316 194 V C -0.123 175.952 176.094 -0.031 0.000 1.077 194 V CA -0.500 61.793 62.300 -0.011 0.000 0.977 194 V CB 1.545 33.416 31.823 0.081 0.000 1.039 194 V HN 0.948 nan 8.190 nan 0.000 0.441 195 A N 2.687 125.505 122.820 -0.004 0.000 2.267 195 A HA 0.904 5.223 4.320 -0.002 0.000 0.315 195 A C 0.172 177.793 177.584 0.061 0.000 1.297 195 A CA -0.107 51.935 52.037 0.010 0.000 0.865 195 A CB 0.467 19.461 19.000 -0.010 0.000 1.165 195 A HN 2.093 nan 8.150 nan 0.000 0.513 196 A N 5.402 128.172 122.820 -0.083 0.000 2.260 196 A HA 0.751 5.070 4.320 -0.002 0.000 0.308 196 A C -2.486 174.811 177.584 -0.478 0.000 1.254 196 A CA -1.706 50.168 52.037 -0.271 0.000 0.874 196 A CB 0.135 18.873 19.000 -0.437 0.000 1.153 196 A HN 0.589 nan 8.150 nan 0.000 0.527 197 P HA 0.121 nan 4.420 nan 0.000 0.272 197 P C 0.864 177.603 177.300 -0.934 0.000 1.223 197 P CA -0.306 61.992 63.100 -1.337 0.000 0.784 197 P CB 0.772 31.373 31.700 -1.833 0.000 0.923 198 L N 1.250 122.082 121.223 -0.652 0.000 2.127 198 L HA -0.193 4.145 4.340 -0.002 0.000 0.211 198 L C 2.429 179.170 176.870 -0.215 0.000 1.089 198 L CA 1.722 56.370 54.840 -0.319 0.000 0.757 198 L CB -1.082 40.901 42.059 -0.125 0.000 0.899 198 L HN 0.376 nan 8.230 nan 0.000 0.434 199 F N 0.042 119.943 119.950 -0.082 0.000 2.365 199 F HA -0.084 4.442 4.527 -0.002 0.000 0.300 199 F C 2.317 178.107 175.800 -0.016 0.000 1.090 199 F CA 0.938 58.934 58.000 -0.007 0.000 1.408 199 F CB -0.801 38.192 39.000 -0.011 0.000 1.060 199 F HN -0.002 nan 8.300 nan 0.000 0.534 200 E N 1.455 121.485 120.200 -0.284 0.000 2.152 200 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 200 E C 1.802 178.282 176.600 -0.200 0.000 0.983 200 E CA 1.438 57.733 56.400 -0.174 0.000 0.818 200 E CB -0.383 29.107 29.700 -0.350 0.000 0.758 200 E HN 0.578 nan 8.360 nan 0.000 0.467 201 L N -0.682 120.360 121.223 -0.302 0.000 2.168 201 L HA 0.081 4.420 4.340 -0.002 0.000 0.203 201 L C 0.777 177.615 176.870 -0.054 0.000 1.078 201 L CA -0.061 54.593 54.840 -0.309 0.000 0.780 201 L CB -0.458 41.383 42.059 -0.363 0.000 0.939 201 L HN 0.142 nan 8.230 nan 0.000 0.451 202 Y N 2.741 122.996 120.300 -0.075 0.000 2.721 202 Y HA -0.098 4.451 4.550 -0.002 0.000 0.329 202 Y C 0.724 176.641 175.900 0.029 0.000 1.211 202 Y CA 0.012 58.110 58.100 -0.004 0.000 1.512 202 Y CB -0.141 38.334 38.460 0.025 0.000 1.249 202 Y HN 0.209 nan 8.280 nan 0.000 0.549 203 D N 3.423 123.425 120.400 -0.664 0.000 2.811 203 D HA -0.278 4.360 4.640 -0.002 0.000 0.231 203 D C -0.924 175.259 176.300 -0.196 0.000 1.157 203 D CA 1.253 54.946 54.000 -0.513 0.000 0.716 203 D CB -1.384 39.000 40.800 -0.694 0.000 1.077 203 D HN 0.618 nan 8.370 nan 0.000 0.428 204 N N -0.972 117.678 118.700 -0.084 0.000 2.660 204 N HA 0.506 5.245 4.740 -0.002 0.000 0.316 204 N C 1.038 176.585 175.510 0.062 0.000 1.774 204 N CA 0.404 53.469 53.050 0.026 0.000 0.946 204 N CB 0.077 38.638 38.487 0.124 0.000 1.322 204 N HN 0.204 nan 8.380 nan 0.000 0.492 205 A N 0.730 123.552 122.820 0.004 0.000 1.940 205 A HA -0.006 4.313 4.320 -0.002 0.000 0.219 205 A C -0.453 177.125 177.584 -0.009 0.000 1.176 205 A CA 1.196 53.232 52.037 -0.001 0.000 0.631 205 A CB -0.975 18.014 19.000 -0.019 0.000 0.814 205 A HN 0.352 nan 8.150 nan 0.000 0.446 206 P HA -0.090 nan 4.420 nan 0.000 0.216 206 P C 1.676 178.939 177.300 -0.062 0.000 1.150 206 P CA 1.739 64.821 63.100 -0.030 0.000 0.837 206 P CB -0.322 31.364 31.700 -0.022 0.000 0.786 207 G N -2.362 106.390 108.800 -0.080 0.000 2.408 207 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.215 207 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.215 207 G C 0.704 175.289 174.900 -0.526 0.000 1.156 207 G CA 0.605 45.529 45.100 -0.293 0.000 0.793 207 G HN 0.272 nan 8.290 nan 0.000 0.535 208 Y N -0.282 119.990 120.300 -0.047 0.000 2.563 208 Y HA 0.430 4.978 4.550 -0.002 0.000 0.250 208 Y C 1.335 177.196 175.900 -0.065 0.000 1.126 208 Y CA -0.259 57.804 58.100 -0.062 0.000 1.231 208 Y CB 0.984 39.344 38.460 -0.166 0.000 1.288 208 Y HN 0.438 nan 8.280 nan 0.000 0.537 209 G N 1.514 110.330 108.800 0.027 0.000 2.756 209 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.678 209 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.678 209 G C -2.052 172.781 174.900 -0.111 0.000 1.349 209 G CA -0.458 44.609 45.100 -0.055 0.000 0.847 209 G HN 0.000 nan 8.290 nan 0.000 0.548 210 P HA 0.022 nan 4.420 nan 0.000 0.221 210 P C 1.989 179.008 177.300 -0.468 0.000 1.150 210 P CA 1.336 64.276 63.100 -0.266 0.000 0.800 210 P CB 0.178 31.690 31.700 -0.313 0.000 0.787 211 I N -0.565 119.591 120.570 -0.689 0.000 2.206 211 I HA -0.138 4.030 4.170 -0.002 0.000 0.239 211 I C 2.640 178.596 176.117 -0.269 0.000 1.078 211 I CA 1.041 61.881 61.300 -0.767 0.000 1.367 211 I CB -0.563 36.903 38.000 -0.890 0.000 1.078 211 I HN -0.230 nan 8.210 nan 0.000 0.413 212 I N 0.924 121.380 120.570 -0.191 0.000 2.286 212 I HA -0.284 3.885 4.170 -0.002 0.000 0.248 212 I C 2.713 178.772 176.117 -0.096 0.000 1.115 212 I CA 1.717 62.947 61.300 -0.115 0.000 1.392 212 I CB -0.367 37.590 38.000 -0.072 0.000 1.065 212 I HN 0.318 nan 8.210 nan 0.000 0.418 213 S N 0.034 115.700 115.700 -0.056 0.000 2.447 213 S HA -0.119 4.350 4.470 -0.002 0.000 0.233 213 S C 1.805 176.430 174.600 0.041 0.000 1.006 213 S CA 1.057 59.242 58.200 -0.024 0.000 0.957 213 S CB -0.562 62.637 63.200 -0.002 0.000 0.773 213 S HN 0.524 nan 8.310 nan 0.000 0.507 214 S N 0.791 116.540 115.700 0.082 0.000 2.577 214 S HA 0.360 4.828 4.470 -0.002 0.000 0.219 214 S C 1.403 176.104 174.600 0.167 0.000 0.962 214 S CA -0.360 57.947 58.200 0.180 0.000 0.921 214 S CB -0.592 62.784 63.200 0.295 0.000 0.789 214 S HN 0.474 nan 8.310 nan 0.000 0.497 215 L N 0.984 122.264 121.223 0.094 0.000 2.083 215 L HA 0.015 4.353 4.340 -0.002 0.000 0.209 215 L C -0.728 176.207 176.870 0.108 0.000 1.083 215 L CA 1.083 55.975 54.840 0.086 0.000 0.752 215 L CB -1.787 40.278 42.059 0.010 0.000 0.899 215 L HN 0.256 nan 8.230 nan 0.000 0.433 216 P HA -0.196 nan 4.420 nan 0.000 0.215 216 P C 1.415 178.786 177.300 0.118 0.000 1.153 216 P CA 1.239 64.401 63.100 0.103 0.000 0.853 216 P CB 0.069 31.831 31.700 0.102 0.000 0.788 217 Q N -0.620 119.266 119.800 0.143 0.000 2.061 217 Q HA -0.115 4.224 4.340 -0.002 0.000 0.204 217 Q C 2.179 178.248 176.000 0.116 0.000 0.984 217 Q CA 1.358 57.234 55.803 0.122 0.000 0.846 217 Q CB -1.160 27.672 28.738 0.157 0.000 0.902 217 Q HN 0.234 nan 8.270 nan 0.000 0.421 218 L N -0.247 121.065 121.223 0.148 0.000 2.265 218 L HA -0.125 4.214 4.340 -0.002 0.000 0.215 218 L C 1.725 178.731 176.870 0.226 0.000 1.117 218 L CA 0.715 55.649 54.840 0.157 0.000 0.782 218 L CB -0.249 41.918 42.059 0.180 0.000 0.914 218 L HN 0.265 nan 8.230 nan 0.000 0.441 219 L N -1.029 120.360 121.223 0.276 0.000 2.567 219 L HA -0.003 4.335 4.340 -0.002 0.000 0.225 219 L C 2.631 179.722 176.870 0.369 0.000 1.119 219 L CA 0.430 55.557 54.840 0.478 0.000 0.871 219 L CB -0.222 42.108 42.059 0.452 0.000 1.036 219 L HN 0.273 nan 8.230 nan 0.000 0.459 220 S N 0.983 116.783 115.700 0.166 0.000 2.399 220 S HA -0.230 4.239 4.470 -0.002 0.000 0.231 220 S C 2.088 176.662 174.600 -0.044 0.000 1.022 220 S CA 0.972 59.219 58.200 0.078 0.000 0.983 220 S CB -0.379 62.843 63.200 0.036 0.000 0.803 220 S HN 0.583 nan 8.310 nan 0.000 0.480 221 R N 0.117 120.514 120.500 -0.171 0.000 2.189 221 R HA 0.057 4.396 4.340 -0.002 0.000 0.223 221 R C -0.217 175.813 176.300 -0.449 0.000 1.092 221 R CA 0.419 56.321 56.100 -0.330 0.000 0.989 221 R CB -0.788 29.251 30.300 -0.435 0.000 0.876 221 R HN 0.417 nan 8.270 nan 0.000 0.457 222 F N 2.411 122.170 119.950 -0.319 0.000 2.484 222 F HA 0.107 4.633 4.527 -0.002 0.000 0.360 222 F C 0.883 176.288 175.800 -0.658 0.000 1.101 222 F CA -0.653 56.997 58.000 -0.583 0.000 1.251 222 F CB 0.427 38.831 39.000 -0.993 0.000 1.132 222 F HN 0.048 nan 8.300 nan 0.000 0.570 223 N N 3.981 122.511 118.700 -0.283 0.000 2.469 223 N HA 0.137 4.875 4.740 -0.002 0.000 0.239 223 N C -1.364 173.987 175.510 -0.264 0.000 1.053 223 N CA -0.317 52.600 53.050 -0.221 0.000 0.937 223 N CB 0.176 38.599 38.487 -0.107 0.000 1.163 223 N HN 0.240 nan 8.380 nan 0.000 0.509 224 F N 3.411 123.286 119.950 -0.124 0.000 2.396 224 F HA 0.374 4.899 4.527 -0.002 0.000 0.343 224 F C 0.735 176.193 175.800 -0.569 0.000 1.104 224 F CA -0.683 57.094 58.000 -0.371 0.000 1.161 224 F CB 0.778 39.453 39.000 -0.541 0.000 1.146 224 F HN 0.245 nan 8.300 nan 0.000 0.522 225 I N 4.451 124.843 120.570 -0.297 0.000 2.321 225 I HA 0.123 4.292 4.170 -0.002 0.000 0.291 225 I C -0.754 175.076 176.117 -0.479 0.000 0.998 225 I CA -1.114 59.996 61.300 -0.317 0.000 1.227 225 I CB 0.520 38.428 38.000 -0.153 0.000 1.368 225 I HN 0.436 nan 8.210 nan 0.000 0.466 226 Y N 5.296 125.475 120.300 -0.201 0.000 2.676 226 Y HA 0.277 4.826 4.550 -0.002 0.000 0.338 226 Y C 1.067 176.816 175.900 -0.253 0.000 1.057 226 Y CA -0.409 57.399 58.100 -0.487 0.000 1.314 226 Y CB -0.151 37.911 38.460 -0.663 0.000 1.164 226 Y HN 0.482 nan 8.280 nan 0.000 0.509 227 N N 0.000 118.672 118.700 -0.047 0.000 1.763 227 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 227 N CA 0.000 53.085 53.050 0.058 0.000 0.885 227 N CB 0.000 38.406 38.487 -0.135 0.000 1.341 227 N HN 0.000 nan 8.380 nan 0.000 0.667