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 2e9x_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDAAEVEFLA EKELVTIIPN FSLDKIYLIG GDLGPFNPGL PVEVPLWLAI DATA SEQUENCE NLKQRQKCRL LPPEWMDVEK LEKMRDHERK EETFTPMPSP YYMELTKLLL DATA SEQUENCE NHASDNIPKA DEIRTLVKDM WDTRIAKLRV SADSFVRQQE AHAKLDNLTL DATA SEQUENCE MEINTSGTFL TQALNHMYKL RTNLQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 D N 2.010 122.421 120.400 0.018 0.000 2.294 2 D HA 0.588 5.228 4.640 -0.001 0.000 0.250 2 D C 0.762 177.084 176.300 0.036 0.000 1.058 2 D CA 0.336 54.349 54.000 0.022 0.000 0.950 2 D CB 1.813 42.618 40.800 0.009 0.000 1.158 2 D HN 0.698 nan 8.370 nan 0.000 0.453 3 A N 1.135 123.975 122.820 0.033 0.000 1.972 3 A HA -0.080 4.239 4.320 -0.001 0.000 0.219 3 A C 1.959 179.570 177.584 0.046 0.000 1.169 3 A CA 2.020 54.080 52.037 0.038 0.000 0.635 3 A CB -0.676 18.330 19.000 0.011 0.000 0.810 3 A HN 0.575 nan 8.150 nan 0.000 0.446 4 A N -0.045 122.797 122.820 0.036 0.000 1.908 4 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 4 A C 1.912 179.546 177.584 0.083 0.000 1.181 4 A CA 1.691 53.757 52.037 0.048 0.000 0.627 4 A CB -0.508 18.508 19.000 0.028 0.000 0.818 4 A HN 0.647 nan 8.150 nan 0.000 0.445 5 E N -0.451 119.788 120.200 0.065 0.000 2.150 5 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 5 E C 1.942 178.637 176.600 0.158 0.000 0.985 5 E CA 1.123 57.574 56.400 0.085 0.000 0.814 5 E CB -0.208 29.506 29.700 0.022 0.000 0.752 5 E HN 0.429 nan 8.360 nan 0.000 0.466 6 V N 1.453 121.445 119.914 0.131 0.000 2.358 6 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 6 V C 2.338 178.521 176.094 0.148 0.000 1.047 6 V CA 1.915 64.316 62.300 0.169 0.000 1.035 6 V CB -0.417 31.501 31.823 0.158 0.000 0.658 6 V HN 0.284 nan 8.190 nan 0.000 0.452 7 E N -0.285 119.981 120.200 0.111 0.000 2.153 7 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 7 E C 2.059 178.680 176.600 0.035 0.000 0.988 7 E CA 1.311 57.748 56.400 0.061 0.000 0.811 7 E CB -0.172 29.567 29.700 0.065 0.000 0.746 7 E HN 0.594 nan 8.360 nan 0.000 0.466 8 F N 1.120 121.047 119.950 -0.037 0.000 2.134 8 F HA -0.168 4.358 4.527 -0.001 0.000 0.299 8 F C 1.800 177.550 175.800 -0.084 0.000 1.097 8 F CA 1.316 59.285 58.000 -0.052 0.000 1.264 8 F CB -0.086 38.885 39.000 -0.048 0.000 1.001 8 F HN -0.001 nan 8.300 nan 0.000 0.479 9 L N -0.185 121.021 121.223 -0.028 0.000 2.056 9 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 9 L C 2.824 179.344 176.870 -0.583 0.000 1.078 9 L CA 1.050 55.771 54.840 -0.198 0.000 0.749 9 L CB -1.171 40.905 42.059 0.028 0.000 0.901 9 L HN 0.239 nan 8.230 nan 0.000 0.433 10 A N -0.074 122.289 122.820 -0.761 0.000 1.978 10 A HA -0.237 4.082 4.320 -0.001 0.000 0.220 10 A C 2.046 179.377 177.584 -0.421 0.000 1.170 10 A CA 1.600 53.049 52.037 -0.980 0.000 0.636 10 A CB -0.477 18.268 19.000 -0.425 0.000 0.810 10 A HN 0.455 nan 8.150 nan 0.000 0.448 11 E N -0.330 119.706 120.200 -0.272 0.000 2.463 11 E HA -0.142 4.207 4.350 -0.001 0.000 0.201 11 E C 1.561 178.147 176.600 -0.023 0.000 1.045 11 E CA 0.823 57.161 56.400 -0.104 0.000 0.872 11 E CB -0.047 29.610 29.700 -0.072 0.000 0.797 11 E HN 0.633 nan 8.360 nan 0.000 0.538 12 K N 0.597 120.909 120.400 -0.146 0.000 2.305 12 K HA 0.015 4.335 4.320 -0.001 0.000 0.199 12 K C 0.388 176.961 176.600 -0.046 0.000 1.047 12 K CA 0.230 56.488 56.287 -0.049 0.000 0.976 12 K CB 0.267 32.710 32.500 -0.096 0.000 0.765 12 K HN 0.018 nan 8.250 nan 0.000 0.474 13 E N 1.746 121.900 120.200 -0.077 0.000 2.481 13 E HA -0.038 4.311 4.350 -0.001 0.000 0.263 13 E C 0.070 176.664 176.600 -0.011 0.000 0.992 13 E CA 0.406 56.802 56.400 -0.006 0.000 0.938 13 E CB 0.474 30.201 29.700 0.045 0.000 0.933 13 E HN 0.164 nan 8.360 nan 0.000 0.453 14 L N 2.354 123.580 121.223 0.006 0.000 2.395 14 L HA 0.320 4.660 4.340 -0.001 0.000 0.269 14 L C 0.485 177.353 176.870 -0.003 0.000 1.133 14 L CA -0.615 54.211 54.840 -0.023 0.000 0.812 14 L CB 0.752 42.799 42.059 -0.020 0.000 1.125 14 L HN 0.300 nan 8.230 nan 0.000 0.452 15 V N -0.981 118.912 119.914 -0.036 0.000 3.181 15 V HA 0.634 4.754 4.120 -0.001 0.000 0.308 15 V C -0.359 175.703 176.094 -0.052 0.000 1.214 15 V CA -0.629 61.654 62.300 -0.028 0.000 1.053 15 V CB 1.998 33.804 31.823 -0.029 0.000 1.069 15 V HN 0.657 nan 8.190 nan 0.000 0.441 16 T N 3.659 118.182 114.554 -0.052 0.000 2.794 16 T HA 0.774 5.123 4.350 -0.001 0.000 0.280 16 T C -0.156 174.510 174.700 -0.057 0.000 0.987 16 T CA -0.120 61.943 62.100 -0.062 0.000 0.993 16 T CB 0.917 69.749 68.868 -0.060 0.000 0.939 16 T HN 0.979 nan 8.240 nan 0.000 0.449 17 I N -0.329 120.207 120.570 -0.057 0.000 3.002 17 I HA 0.707 4.876 4.170 -0.001 0.000 0.310 17 I C -1.148 174.939 176.117 -0.049 0.000 1.087 17 I CA -1.549 59.729 61.300 -0.036 0.000 1.017 17 I CB 2.043 40.043 38.000 -0.001 0.000 1.226 17 I HN 0.502 nan 8.210 nan 0.000 0.443 18 I N 4.668 125.214 120.570 -0.040 0.000 2.464 18 I HA 0.383 4.552 4.170 -0.001 0.000 0.277 18 I C -2.324 173.755 176.117 -0.063 0.000 1.040 18 I CA -1.895 59.369 61.300 -0.060 0.000 1.153 18 I CB 1.559 39.529 38.000 -0.049 0.000 1.274 18 I HN 0.403 nan 8.210 nan 0.000 0.469 19 P HA 0.148 nan 4.420 nan 0.000 0.274 19 P C -0.711 176.464 177.300 -0.208 0.000 1.246 19 P CA -0.294 62.659 63.100 -0.245 0.000 0.795 19 P CB 0.814 32.118 31.700 -0.661 0.000 1.006 20 N N -0.303 118.328 118.700 -0.114 0.000 2.351 20 N HA 0.255 4.994 4.740 -0.001 0.000 0.254 20 N C -0.587 174.971 175.510 0.081 0.000 1.241 20 N CA -0.575 52.471 53.050 -0.007 0.000 0.883 20 N CB -0.319 38.205 38.487 0.062 0.000 1.202 20 N HN 0.320 nan 8.380 nan 0.000 0.512 21 F N -2.837 117.120 119.950 0.011 0.000 2.685 21 F HA 0.838 5.365 4.527 -0.001 0.000 0.315 21 F C -0.807 175.010 175.800 0.028 0.000 1.126 21 F CA -1.281 56.719 58.000 -0.000 0.000 0.950 21 F CB 0.969 39.947 39.000 -0.037 0.000 1.360 21 F HN -0.212 nan 8.300 nan 0.000 0.469 22 S N 1.455 117.303 115.700 0.246 0.000 2.537 22 S HA 0.878 5.347 4.470 -0.001 0.000 0.301 22 S C -1.585 173.198 174.600 0.303 0.000 1.092 22 S CA -0.555 57.743 58.200 0.165 0.000 1.048 22 S CB 1.658 64.918 63.200 0.100 0.000 1.053 22 S HN 0.788 nan 8.310 nan 0.000 0.501 23 L N 2.380 123.762 121.223 0.265 0.000 2.643 23 L HA 0.412 4.751 4.340 -0.001 0.000 0.257 23 L C -1.767 175.262 176.870 0.265 0.000 0.922 23 L CA -0.411 54.584 54.840 0.258 0.000 0.909 23 L CB 1.769 43.981 42.059 0.255 0.000 1.424 23 L HN 0.499 nan 8.230 nan 0.000 0.422 24 D N 3.175 123.682 120.400 0.178 0.000 2.360 24 D HA 0.216 4.856 4.640 -0.001 0.000 0.242 24 D C -0.192 176.203 176.300 0.159 0.000 1.184 24 D CA -0.115 53.972 54.000 0.145 0.000 0.930 24 D CB 0.649 41.522 40.800 0.123 0.000 1.161 24 D HN 0.356 nan 8.370 nan 0.000 0.447 25 K N 0.479 120.913 120.400 0.056 0.000 2.527 25 K HA 0.102 4.422 4.320 -0.001 0.000 0.278 25 K C -0.004 176.522 176.600 -0.123 0.000 0.981 25 K CA 0.360 56.594 56.287 -0.088 0.000 1.009 25 K CB 0.379 32.691 32.500 -0.314 0.000 0.895 25 K HN 0.331 nan 8.250 nan 0.000 0.493 26 I N 3.450 123.965 120.570 -0.091 0.000 2.354 26 I HA 0.124 4.293 4.170 -0.001 0.000 0.292 26 I C -0.672 175.360 176.117 -0.142 0.000 0.989 26 I CA -0.878 60.419 61.300 -0.005 0.000 1.188 26 I CB 0.811 38.877 38.000 0.110 0.000 1.342 26 I HN 0.417 nan 8.210 nan 0.000 0.457 27 Y N 6.689 127.039 120.300 0.084 0.000 2.676 27 Y HA 0.396 4.945 4.550 -0.001 0.000 0.338 27 Y C 0.106 176.053 175.900 0.078 0.000 1.057 27 Y CA -0.428 57.715 58.100 0.071 0.000 1.314 27 Y CB 0.078 38.570 38.460 0.053 0.000 1.164 27 Y HN 0.309 nan 8.280 nan 0.000 0.509 28 L N 3.396 124.719 121.223 0.167 0.000 2.375 28 L HA 0.269 4.609 4.340 -0.001 0.000 0.271 28 L C 1.485 178.442 176.870 0.146 0.000 1.107 28 L CA -0.495 54.444 54.840 0.164 0.000 0.806 28 L CB 1.240 43.409 42.059 0.184 0.000 1.146 28 L HN 0.622 nan 8.230 nan 0.000 0.447 29 I N 1.664 122.309 120.570 0.126 0.000 2.399 29 I HA -0.224 3.946 4.170 -0.001 0.000 0.254 29 I C 1.866 178.042 176.117 0.097 0.000 1.146 29 I CA 1.620 62.980 61.300 0.100 0.000 1.412 29 I CB -0.353 37.693 38.000 0.077 0.000 1.076 29 I HN 0.846 nan 8.210 nan 0.000 0.432 30 G N 0.393 109.262 108.800 0.115 0.000 3.448 30 G HA2 0.492 4.451 3.960 -0.001 0.000 0.261 30 G HA3 0.492 4.451 3.960 -0.001 0.000 0.261 30 G C 0.490 175.447 174.900 0.095 0.000 1.173 30 G CA 0.444 45.609 45.100 0.107 0.000 0.835 30 G HN 0.595 nan 8.290 nan 0.000 0.534 31 G N -0.269 108.586 108.800 0.091 0.000 2.381 31 G HA2 0.099 4.059 3.960 -0.001 0.000 0.672 31 G HA3 0.099 4.059 3.960 -0.001 0.000 0.672 31 G C -1.785 173.142 174.900 0.044 0.000 1.324 31 G CA -0.970 44.169 45.100 0.064 0.000 0.975 31 G HN 0.079 nan 8.290 nan 0.000 0.593 32 D N -0.201 120.196 120.400 -0.006 0.000 2.225 32 D HA 0.746 5.385 4.640 -0.001 0.000 0.249 32 D C 0.353 176.588 176.300 -0.109 0.000 1.052 32 D CA 0.112 54.051 54.000 -0.102 0.000 0.909 32 D CB 1.539 42.241 40.800 -0.163 0.000 1.186 32 D HN 0.489 nan 8.370 nan 0.000 0.431 33 L N 0.713 121.857 121.223 -0.131 0.000 2.422 33 L HA 0.684 5.024 4.340 -0.001 0.000 0.264 33 L C 0.684 177.439 176.870 -0.192 0.000 0.984 33 L CA -0.720 54.043 54.840 -0.128 0.000 0.819 33 L CB 2.060 44.120 42.059 0.002 0.000 1.330 33 L HN 0.636 nan 8.230 nan 0.000 0.410 34 G N 2.680 111.198 108.800 -0.470 0.000 2.587 34 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.212 34 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.212 34 G C -3.069 171.643 174.900 -0.314 0.000 1.327 34 G CA -1.028 43.692 45.100 -0.634 0.000 0.898 34 G HN 0.418 nan 8.290 nan 0.000 0.551 35 P HA 0.550 nan 4.420 nan 0.000 0.271 35 P C -0.430 176.716 177.300 -0.257 0.000 1.244 35 P CA -0.116 62.933 63.100 -0.085 0.000 0.793 35 P CB 0.163 31.861 31.700 -0.003 0.000 0.984 36 F N 0.546 120.447 119.950 -0.080 0.000 2.436 36 F HA 0.410 4.936 4.527 -0.001 0.000 0.340 36 F C 0.669 176.341 175.800 -0.214 0.000 1.113 36 F CA -0.210 57.676 58.000 -0.191 0.000 1.022 36 F CB 0.803 39.638 39.000 -0.275 0.000 1.128 36 F HN 0.059 nan 8.300 nan 0.000 0.466 37 N N 3.482 122.118 118.700 -0.106 0.000 2.352 37 N HA 0.316 5.056 4.740 -0.001 0.000 0.291 37 N C -2.990 172.435 175.510 -0.141 0.000 1.040 37 N CA -1.708 51.281 53.050 -0.101 0.000 0.864 37 N CB 2.330 40.772 38.487 -0.076 0.000 1.440 37 N HN 0.115 nan 8.380 nan 0.000 0.483 38 P HA -0.028 nan 4.420 nan 0.000 0.261 38 P C 0.967 178.216 177.300 -0.086 0.000 1.165 38 P CA 1.050 64.082 63.100 -0.113 0.000 0.759 38 P CB 0.320 31.983 31.700 -0.060 0.000 0.772 39 G N 1.551 110.302 108.800 -0.083 0.000 2.196 39 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.268 39 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.268 39 G C -0.137 174.721 174.900 -0.070 0.000 0.975 39 G CA 0.127 45.188 45.100 -0.064 0.000 0.648 39 G HN 0.584 nan 8.290 nan 0.000 0.538 40 L N 1.408 122.577 121.223 -0.090 0.000 2.295 40 L HA 0.757 5.097 4.340 -0.001 0.000 0.285 40 L C -2.181 174.623 176.870 -0.110 0.000 1.035 40 L CA -2.509 52.275 54.840 -0.094 0.000 0.806 40 L CB 1.241 43.240 42.059 -0.100 0.000 1.214 40 L HN -0.139 nan 8.230 nan 0.000 0.426 41 P HA 0.223 nan 4.420 nan 0.000 0.271 41 P C -1.533 175.684 177.300 -0.139 0.000 1.220 41 P CA 0.008 63.046 63.100 -0.102 0.000 0.768 41 P CB 1.132 32.784 31.700 -0.080 0.000 0.848 42 V N 3.332 123.151 119.914 -0.158 0.000 2.777 42 V HA 0.240 4.359 4.120 -0.001 0.000 0.306 42 V C -0.863 175.121 176.094 -0.183 0.000 1.112 42 V CA -0.704 61.462 62.300 -0.225 0.000 0.917 42 V CB 2.018 33.604 31.823 -0.394 0.000 1.018 42 V HN 0.418 nan 8.190 nan 0.000 0.426 43 E N 4.709 124.806 120.200 -0.172 0.000 2.289 43 E HA 0.585 4.934 4.350 -0.001 0.000 0.278 43 E C -0.647 175.861 176.600 -0.153 0.000 1.032 43 E CA -0.271 56.050 56.400 -0.131 0.000 0.854 43 E CB 2.004 31.644 29.700 -0.099 0.000 1.046 43 E HN 0.756 nan 8.360 nan 0.000 0.409 44 V N -0.066 119.767 119.914 -0.134 0.000 3.159 44 V HA 0.541 4.660 4.120 -0.001 0.000 0.308 44 V C -2.883 173.081 176.094 -0.218 0.000 1.190 44 V CA -3.065 59.135 62.300 -0.167 0.000 1.037 44 V CB 1.744 33.491 31.823 -0.127 0.000 1.060 44 V HN 0.397 nan 8.190 nan 0.000 0.437 45 P HA 0.191 nan 4.420 nan 0.000 0.268 45 P C 0.708 177.749 177.300 -0.432 0.000 1.205 45 P CA -0.102 62.756 63.100 -0.404 0.000 0.771 45 P CB 0.705 32.005 31.700 -0.665 0.000 0.858 46 L N 5.330 126.427 121.223 -0.210 0.000 2.043 46 L HA -0.157 4.182 4.340 -0.001 0.000 0.212 46 L C 1.895 178.708 176.870 -0.095 0.000 1.075 46 L CA 1.768 56.540 54.840 -0.113 0.000 0.752 46 L CB -1.429 40.614 42.059 -0.027 0.000 0.891 46 L HN 0.578 nan 8.230 nan 0.000 0.432 47 W N -1.224 120.027 121.300 -0.082 0.000 2.342 47 W HA -0.231 4.428 4.660 -0.001 0.000 0.297 47 W C 1.952 178.438 176.519 -0.055 0.000 1.213 47 W CA 0.922 58.218 57.345 -0.082 0.000 1.251 47 W CB -1.164 28.230 29.460 -0.110 0.000 1.136 47 W HN 0.285 nan 8.180 nan 0.000 0.526 48 L N 2.690 123.462 121.223 -0.752 0.000 2.072 48 L HA 0.109 4.448 4.340 -0.001 0.000 0.205 48 L C 2.781 179.507 176.870 -0.241 0.000 1.079 48 L CA 2.839 57.301 54.840 -0.630 0.000 0.752 48 L CB -1.316 40.132 42.059 -1.018 0.000 0.906 48 L HN 0.007 nan 8.230 nan 0.000 0.436 49 A N 0.094 122.783 122.820 -0.219 0.000 1.892 49 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 49 A C 2.181 179.731 177.584 -0.056 0.000 1.188 49 A CA 2.128 54.108 52.037 -0.094 0.000 0.631 49 A CB -0.844 18.106 19.000 -0.083 0.000 0.822 49 A HN 0.441 nan 8.150 nan 0.000 0.447 50 I N 0.276 120.811 120.570 -0.059 0.000 2.208 50 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 50 I C 2.267 178.320 176.117 -0.106 0.000 1.097 50 I CA 2.084 63.334 61.300 -0.085 0.000 1.363 50 I CB -1.715 36.222 38.000 -0.105 0.000 1.051 50 I HN 0.507 nan 8.210 nan 0.000 0.413 51 N N 1.180 119.850 118.700 -0.050 0.000 2.080 51 N HA -0.141 4.598 4.740 -0.001 0.000 0.189 51 N C 1.939 177.426 175.510 -0.038 0.000 1.036 51 N CA 1.214 54.246 53.050 -0.030 0.000 0.846 51 N CB -0.201 38.316 38.487 0.050 0.000 1.015 51 N HN 0.231 nan 8.380 nan 0.000 0.423 52 L N -0.026 121.178 121.223 -0.032 0.000 2.079 52 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 52 L C 2.384 179.259 176.870 0.009 0.000 1.081 52 L CA 1.157 55.988 54.840 -0.015 0.000 0.752 52 L CB -0.470 41.612 42.059 0.039 0.000 0.896 52 L HN 0.251 nan 8.230 nan 0.000 0.433 53 K N 0.565 120.968 120.400 0.004 0.000 2.026 53 K HA -0.205 4.115 4.320 -0.001 0.000 0.208 53 K C 2.041 178.649 176.600 0.012 0.000 1.048 53 K CA 1.611 57.908 56.287 0.017 0.000 0.929 53 K CB -0.202 32.308 32.500 0.017 0.000 0.713 53 K HN 0.284 nan 8.250 nan 0.000 0.439 54 Q N -0.226 119.565 119.800 -0.014 0.000 2.224 54 Q HA -0.046 4.294 4.340 -0.001 0.000 0.203 54 Q C 1.525 177.522 176.000 -0.005 0.000 0.970 54 Q CA 1.192 56.991 55.803 -0.005 0.000 0.865 54 Q CB 0.035 28.747 28.738 -0.044 0.000 0.922 54 Q HN 0.285 nan 8.270 nan 0.000 0.445 55 R N 0.462 120.951 120.500 -0.018 0.000 2.334 55 R HA 0.050 4.390 4.340 -0.001 0.000 0.220 55 R C -0.151 176.141 176.300 -0.014 0.000 0.917 55 R CA 0.035 56.118 56.100 -0.028 0.000 1.073 55 R CB 0.273 30.537 30.300 -0.061 0.000 1.056 55 R HN 0.223 nan 8.270 nan 0.000 0.506 56 Q N 0.513 120.318 119.800 0.008 0.000 2.451 56 Q HA -0.227 4.112 4.340 -0.001 0.000 0.305 56 Q C -0.301 175.729 176.000 0.050 0.000 1.345 56 Q CA 0.861 56.680 55.803 0.027 0.000 0.854 56 Q CB -1.096 27.654 28.738 0.020 0.000 1.162 56 Q HN 0.409 nan 8.270 nan 0.000 0.440 57 K N -0.646 119.802 120.400 0.079 0.000 2.438 57 K HA 0.265 4.585 4.320 -0.001 0.000 0.205 57 K C 0.315 177.094 176.600 0.297 0.000 1.033 57 K CA 0.722 57.128 56.287 0.199 0.000 1.089 57 K CB 0.877 33.422 32.500 0.075 0.000 0.857 57 K HN 0.576 nan 8.250 nan 0.000 0.522 58 C N -1.762 117.627 119.300 0.149 0.000 3.249 58 C HA 0.553 5.013 4.460 -0.001 0.000 0.350 58 C C -1.736 173.281 174.990 0.046 0.000 1.431 58 C CA -1.322 57.754 59.018 0.096 0.000 1.209 58 C CB 1.603 29.412 27.740 0.114 0.000 1.546 58 C HN 0.286 nan 8.230 nan 0.000 0.450 59 R N 0.790 121.301 120.500 0.019 0.000 2.599 59 R HA 0.766 5.105 4.340 -0.001 0.000 0.295 59 R C -1.571 174.726 176.300 -0.004 0.000 0.963 59 R CA -0.695 55.408 56.100 0.005 0.000 0.883 59 R CB 1.334 31.630 30.300 -0.007 0.000 1.171 59 R HN 0.873 nan 8.270 nan 0.000 0.450 60 L N 5.578 126.797 121.223 -0.007 0.000 2.289 60 L HA 0.419 4.759 4.340 -0.001 0.000 0.285 60 L C -0.223 176.625 176.870 -0.036 0.000 1.049 60 L CA -0.738 54.091 54.840 -0.018 0.000 0.804 60 L CB 1.392 43.446 42.059 -0.009 0.000 1.195 60 L HN 0.466 nan 8.230 nan 0.000 0.428 61 L N 4.483 125.676 121.223 -0.049 0.000 2.307 61 L HA 0.446 4.785 4.340 -0.001 0.000 0.282 61 L C -2.153 174.660 176.870 -0.095 0.000 1.051 61 L CA -1.937 52.864 54.840 -0.065 0.000 0.804 61 L CB 1.409 43.430 42.059 -0.063 0.000 1.197 61 L HN 0.305 nan 8.230 nan 0.000 0.431 62 P HA 0.218 nan 4.420 nan 0.000 0.276 62 P C -2.418 174.729 177.300 -0.255 0.000 1.230 62 P CA -1.000 61.984 63.100 -0.194 0.000 0.776 62 P CB 0.095 31.688 31.700 -0.178 0.000 0.888 63 P HA -0.015 nan 4.420 nan 0.000 0.268 63 P C 0.996 178.042 177.300 -0.423 0.000 1.208 63 P CA 0.004 62.837 63.100 -0.445 0.000 0.777 63 P CB 0.514 31.721 31.700 -0.822 0.000 0.875 64 E N 1.794 121.884 120.200 -0.182 0.000 2.171 64 E HA -0.185 4.164 4.350 -0.001 0.000 0.197 64 E C 1.143 177.730 176.600 -0.021 0.000 0.997 64 E CA 1.145 57.506 56.400 -0.064 0.000 0.810 64 E CB -0.156 29.566 29.700 0.037 0.000 0.738 64 E HN 0.636 nan 8.360 nan 0.000 0.467 65 W N -0.526 120.789 121.300 0.025 0.000 2.770 65 W HA 0.095 4.754 4.660 -0.001 0.000 0.256 65 W C 0.803 177.342 176.519 0.034 0.000 1.291 65 W CA -0.358 57.003 57.345 0.027 0.000 1.396 65 W CB -0.589 28.891 29.460 0.032 0.000 1.114 65 W HN -0.036 nan 8.180 nan 0.000 0.637 66 M N 3.408 122.671 119.600 -0.563 0.000 3.436 66 M HA 0.108 4.587 4.480 -0.001 0.000 0.240 66 M C -1.435 174.764 176.300 -0.169 0.000 1.469 66 M CA 0.623 55.642 55.300 -0.468 0.000 1.622 66 M CB -0.522 31.598 32.600 -0.799 0.000 1.098 66 M HN -0.107 nan 8.290 nan 0.000 0.568 67 D N 0.808 121.195 120.400 -0.020 0.000 2.934 67 D HA 0.220 4.859 4.640 -0.001 0.000 0.230 67 D C 0.604 176.927 176.300 0.039 0.000 1.204 67 D CA -0.774 53.225 54.000 -0.002 0.000 0.873 67 D CB 1.801 42.601 40.800 -0.000 0.000 1.645 67 D HN 0.110 nan 8.370 nan 0.000 0.502 68 V N 3.160 123.090 119.914 0.028 0.000 2.250 68 V HA -0.243 3.876 4.120 -0.001 0.000 0.250 68 V C 2.228 178.349 176.094 0.044 0.000 1.060 68 V CA 1.901 64.225 62.300 0.039 0.000 1.030 68 V CB -0.552 31.287 31.823 0.026 0.000 0.643 68 V HN 0.716 nan 8.190 nan 0.000 0.445 69 E N 0.093 120.313 120.200 0.034 0.000 2.038 69 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 69 E C 2.352 178.979 176.600 0.044 0.000 1.000 69 E CA 1.677 58.096 56.400 0.033 0.000 0.803 69 E CB -0.194 29.520 29.700 0.023 0.000 0.750 69 E HN 0.617 nan 8.360 nan 0.000 0.448 70 K N 0.341 120.774 120.400 0.055 0.000 2.057 70 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 70 K C 2.403 179.057 176.600 0.090 0.000 1.049 70 K CA 0.823 57.153 56.287 0.073 0.000 0.931 70 K CB -0.189 32.369 32.500 0.097 0.000 0.714 70 K HN 0.114 nan 8.250 nan 0.000 0.440 71 L N 1.187 122.476 121.223 0.110 0.000 2.093 71 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 71 L C 2.306 179.226 176.870 0.084 0.000 1.085 71 L CA 1.199 56.111 54.840 0.121 0.000 0.755 71 L CB -0.305 41.845 42.059 0.153 0.000 0.904 71 L HN 0.242 nan 8.230 nan 0.000 0.435 72 E N 0.163 120.404 120.200 0.069 0.000 2.077 72 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 72 E C 2.163 178.795 176.600 0.054 0.000 0.989 72 E CA 1.183 57.617 56.400 0.057 0.000 0.800 72 E CB 0.046 29.773 29.700 0.045 0.000 0.746 72 E HN 0.465 nan 8.360 nan 0.000 0.452 73 K N 0.209 120.640 120.400 0.051 0.000 2.057 73 K HA -0.063 4.256 4.320 -0.001 0.000 0.206 73 K C 2.192 178.837 176.600 0.074 0.000 1.050 73 K CA 1.152 57.467 56.287 0.048 0.000 0.935 73 K CB -0.084 32.432 32.500 0.026 0.000 0.715 73 K HN 0.106 nan 8.250 nan 0.000 0.439 74 M N 0.457 120.099 119.600 0.071 0.000 2.117 74 M HA -0.151 4.328 4.480 -0.001 0.000 0.262 74 M C 2.425 178.764 176.300 0.066 0.000 1.065 74 M CA 1.342 56.691 55.300 0.081 0.000 1.114 74 M CB -0.205 32.414 32.600 0.033 0.000 1.361 74 M HN 0.090 nan 8.290 nan 0.000 0.408 75 R N 0.888 121.420 120.500 0.052 0.000 2.073 75 R HA -0.166 4.174 4.340 -0.001 0.000 0.234 75 R C 1.374 177.698 176.300 0.041 0.000 1.134 75 R CA 1.944 58.068 56.100 0.041 0.000 0.952 75 R CB -0.525 29.808 30.300 0.055 0.000 0.850 75 R HN 0.358 nan 8.270 nan 0.000 0.433 76 D N -0.644 119.790 120.400 0.057 0.000 2.117 76 D HA -0.186 4.453 4.640 -0.001 0.000 0.197 76 D C 1.845 178.191 176.300 0.076 0.000 0.987 76 D CA 1.114 55.148 54.000 0.055 0.000 0.829 76 D CB -0.607 40.226 40.800 0.056 0.000 0.961 76 D HN 0.511 nan 8.370 nan 0.000 0.460 77 H N 0.522 119.586 119.070 -0.010 0.000 2.352 77 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 77 H C 1.911 177.224 175.328 -0.025 0.000 1.097 77 H CA 1.626 57.663 56.048 -0.017 0.000 1.311 77 H CB 0.416 30.167 29.762 -0.018 0.000 1.377 77 H HN 0.003 nan 8.280 nan 0.000 0.504 78 E N 0.819 120.939 120.200 -0.134 0.000 2.153 78 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 78 E C 2.433 178.947 176.600 -0.142 0.000 0.988 78 E CA 0.978 57.265 56.400 -0.188 0.000 0.811 78 E CB -0.039 29.606 29.700 -0.091 0.000 0.746 78 E HN 0.408 nan 8.360 nan 0.000 0.466 79 R N -0.085 120.369 120.500 -0.076 0.000 2.090 79 R HA 0.002 4.342 4.340 -0.001 0.000 0.228 79 R C 2.202 178.460 176.300 -0.070 0.000 1.110 79 R CA 1.446 57.511 56.100 -0.058 0.000 0.973 79 R CB -0.057 30.231 30.300 -0.021 0.000 0.869 79 R HN 0.100 nan 8.270 nan 0.000 0.440 80 K N 0.194 120.556 120.400 -0.062 0.000 2.217 80 K HA -0.052 4.268 4.320 -0.001 0.000 0.202 80 K C 0.366 176.915 176.600 -0.084 0.000 1.051 80 K CA 0.663 56.922 56.287 -0.047 0.000 0.952 80 K CB 0.104 32.608 32.500 0.007 0.000 0.736 80 K HN -0.010 nan 8.250 nan 0.000 0.453 81 E N 1.017 121.123 120.200 -0.157 0.000 2.301 81 E HA 0.042 4.392 4.350 -0.001 0.000 0.275 81 E C 0.134 176.625 176.600 -0.182 0.000 1.030 81 E CA 0.097 56.392 56.400 -0.176 0.000 0.852 81 E CB 1.190 30.728 29.700 -0.269 0.000 1.060 81 E HN 0.064 nan 8.360 nan 0.000 0.401 82 E N 0.706 120.809 120.200 -0.160 0.000 2.371 82 E HA 0.006 4.355 4.350 -0.001 0.000 0.194 82 E C 0.312 176.750 176.600 -0.271 0.000 1.012 82 E CA 0.536 56.827 56.400 -0.181 0.000 0.860 82 E CB 0.206 29.832 29.700 -0.123 0.000 0.811 82 E HN 0.592 nan 8.360 nan 0.000 0.502 83 T N -1.991 112.403 114.554 -0.266 0.000 2.938 83 T HA 0.440 4.789 4.350 -0.001 0.000 0.285 83 T C -0.096 174.379 174.700 -0.376 0.000 1.028 83 T CA -0.874 61.030 62.100 -0.328 0.000 1.005 83 T CB 0.810 69.593 68.868 -0.141 0.000 1.157 83 T HN -0.157 nan 8.240 nan 0.000 0.550 84 F N 1.790 121.687 119.950 -0.089 0.000 2.443 84 F HA 0.422 4.948 4.527 -0.001 0.000 0.353 84 F C 1.696 177.428 175.800 -0.113 0.000 1.101 84 F CA -0.515 57.420 58.000 -0.107 0.000 1.226 84 F CB 0.936 39.880 39.000 -0.093 0.000 1.140 84 F HN 0.820 nan 8.300 nan 0.000 0.557 85 T N 0.733 115.309 114.554 0.035 0.000 2.927 85 T HA 0.500 4.849 4.350 -0.001 0.000 0.281 85 T C -2.795 171.901 174.700 -0.008 0.000 0.998 85 T CA -2.690 59.394 62.100 -0.027 0.000 1.019 85 T CB 1.524 70.308 68.868 -0.139 0.000 1.061 85 T HN 0.150 nan 8.240 nan 0.000 0.518 86 P HA 0.198 nan 4.420 nan 0.000 0.271 86 P C -0.220 177.020 177.300 -0.101 0.000 1.226 86 P CA -0.262 62.816 63.100 -0.038 0.000 0.765 86 P CB 0.323 32.015 31.700 -0.014 0.000 0.835 87 M N 5.586 125.085 119.600 -0.168 0.000 2.288 87 M HA 0.218 4.697 4.480 -0.001 0.000 0.334 87 M C -1.252 174.863 176.300 -0.308 0.000 1.150 87 M CA -2.398 52.715 55.300 -0.311 0.000 1.118 87 M CB 0.341 32.705 32.600 -0.393 0.000 1.501 87 M HN 0.185 nan 8.290 nan 0.000 0.462 88 P HA -0.021 nan 4.420 nan 0.000 0.230 88 P C -0.062 176.858 177.300 -0.633 0.000 1.158 88 P CA 0.678 63.462 63.100 -0.527 0.000 0.769 88 P CB 0.350 31.620 31.700 -0.716 0.000 0.807 89 S N -1.961 113.405 115.700 -0.556 0.000 2.537 89 S HA 0.444 4.913 4.470 -0.001 0.000 0.271 89 S C -2.607 171.916 174.600 -0.128 0.000 1.148 89 S CA -1.327 56.701 58.200 -0.286 0.000 0.868 89 S CB 1.153 64.179 63.200 -0.289 0.000 1.115 89 S HN -0.304 nan 8.310 nan 0.000 0.461 90 P HA 0.128 nan 4.420 nan 0.000 0.230 90 P C -0.589 176.365 177.300 -0.577 0.000 1.158 90 P CA 0.953 63.866 63.100 -0.311 0.000 0.769 90 P CB -0.123 31.376 31.700 -0.335 0.000 0.807 91 Y N -2.258 118.070 120.300 0.046 0.000 2.517 91 Y HA 0.198 4.748 4.550 -0.001 0.000 0.330 91 Y C 1.252 177.179 175.900 0.045 0.000 0.917 91 Y CA -1.091 57.026 58.100 0.030 0.000 1.131 91 Y CB -0.679 37.810 38.460 0.049 0.000 1.175 91 Y HN -0.027 nan 8.280 nan 0.000 0.620 92 Y N -2.069 118.227 120.300 -0.007 0.000 2.274 92 Y HA -0.200 4.349 4.550 -0.001 0.000 0.290 92 Y C 1.773 177.771 175.900 0.163 0.000 1.145 92 Y CA 1.162 59.221 58.100 -0.069 0.000 1.203 92 Y CB -0.237 38.000 38.460 -0.372 0.000 0.984 92 Y HN 0.156 nan 8.280 nan 0.000 0.533 93 M N 0.921 120.172 119.600 -0.582 0.000 2.099 93 M HA -0.124 4.356 4.480 -0.001 0.000 0.262 93 M C 1.907 178.161 176.300 -0.076 0.000 1.067 93 M CA 1.727 56.805 55.300 -0.371 0.000 1.124 93 M CB -0.961 31.362 32.600 -0.461 0.000 1.353 93 M HN 0.365 nan 8.290 nan 0.000 0.410 94 E N 0.490 120.690 120.200 -0.000 0.000 2.051 94 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 94 E C 2.001 178.671 176.600 0.115 0.000 0.991 94 E CA 1.020 57.459 56.400 0.065 0.000 0.799 94 E CB -0.462 29.305 29.700 0.110 0.000 0.748 94 E HN 0.196 nan 8.360 nan 0.000 0.449 95 L N 0.535 121.882 121.223 0.206 0.000 2.046 95 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 95 L C 2.221 179.214 176.870 0.206 0.000 1.077 95 L CA 1.808 56.794 54.840 0.243 0.000 0.747 95 L CB -0.946 41.368 42.059 0.426 0.000 0.896 95 L HN 0.158 nan 8.230 nan 0.000 0.432 96 T N -0.894 113.816 114.554 0.260 0.000 2.737 96 T HA -0.197 4.152 4.350 -0.001 0.000 0.265 96 T C 1.973 176.724 174.700 0.085 0.000 1.038 96 T CA 1.177 63.389 62.100 0.187 0.000 1.144 96 T CB -0.120 68.897 68.868 0.249 0.000 0.866 96 T HN 0.175 nan 8.240 nan 0.000 0.434 97 K N 1.163 121.597 120.400 0.056 0.000 2.032 97 K HA -0.050 4.269 4.320 -0.001 0.000 0.209 97 K C 2.269 178.882 176.600 0.023 0.000 1.048 97 K CA 1.383 57.675 56.287 0.009 0.000 0.927 97 K CB -0.578 31.908 32.500 -0.023 0.000 0.712 97 K HN 0.347 nan 8.250 nan 0.000 0.441 98 L N 0.584 121.848 121.223 0.068 0.000 2.044 98 L HA -0.179 4.160 4.340 -0.001 0.000 0.205 98 L C 2.548 179.497 176.870 0.131 0.000 1.075 98 L CA 0.414 55.332 54.840 0.130 0.000 0.747 98 L CB -0.364 41.780 42.059 0.142 0.000 0.903 98 L HN 0.093 nan 8.230 nan 0.000 0.435 99 L N -0.438 120.834 121.223 0.083 0.000 2.046 99 L HA -0.204 4.136 4.340 -0.001 0.000 0.208 99 L C 2.339 179.224 176.870 0.024 0.000 1.077 99 L CA 1.742 56.613 54.840 0.052 0.000 0.747 99 L CB -0.702 41.362 42.059 0.009 0.000 0.896 99 L HN 0.157 nan 8.230 nan 0.000 0.432 100 L N -0.973 120.253 121.223 0.005 0.000 2.201 100 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 100 L C 1.905 178.738 176.870 -0.060 0.000 1.105 100 L CA 0.711 55.539 54.840 -0.020 0.000 0.775 100 L CB -0.499 41.552 42.059 -0.013 0.000 0.913 100 L HN 0.334 nan 8.230 nan 0.000 0.440 101 N N -1.223 117.411 118.700 -0.111 0.000 2.409 101 N HA -0.091 4.648 4.740 -0.001 0.000 0.179 101 N C 1.483 176.726 175.510 -0.446 0.000 1.032 101 N CA 0.953 53.833 53.050 -0.284 0.000 0.898 101 N CB 0.052 38.310 38.487 -0.381 0.000 0.971 101 N HN 0.352 nan 8.380 nan 0.000 0.441 102 H N -2.060 117.011 119.070 0.002 0.000 3.170 102 H HA 0.521 5.076 4.556 -0.001 0.000 0.264 102 H C -0.077 175.251 175.328 -0.001 0.000 1.113 102 H CA 0.208 56.258 56.048 0.003 0.000 1.194 102 H CB 1.032 30.799 29.762 0.009 0.000 1.553 102 H HN 0.090 nan 8.280 nan 0.000 0.538 103 A N 0.907 123.772 122.820 0.075 0.000 2.709 103 A HA 0.173 4.492 4.320 -0.001 0.000 0.241 103 A C 1.473 179.062 177.584 0.007 0.000 0.879 103 A CA 0.206 52.268 52.037 0.040 0.000 1.120 103 A CB -0.231 18.792 19.000 0.038 0.000 1.226 103 A HN 0.182 nan 8.150 nan 0.000 0.468 104 S N 0.613 116.311 115.700 -0.004 0.000 2.419 104 S HA -0.183 4.286 4.470 -0.001 0.000 0.233 104 S C 1.304 175.898 174.600 -0.011 0.000 1.016 104 S CA 1.448 59.640 58.200 -0.013 0.000 0.974 104 S CB -0.424 62.764 63.200 -0.020 0.000 0.786 104 S HN 0.664 nan 8.310 nan 0.000 0.492 105 D N 1.176 121.573 120.400 -0.005 0.000 2.363 105 D HA -0.029 4.610 4.640 -0.001 0.000 0.220 105 D C 1.069 177.364 176.300 -0.007 0.000 0.994 105 D CA 0.554 54.551 54.000 -0.005 0.000 0.890 105 D CB -0.898 39.902 40.800 0.001 0.000 0.906 105 D HN 0.646 nan 8.370 nan 0.000 0.530 106 N N -0.591 118.103 118.700 -0.010 0.000 2.294 106 N HA 0.106 4.846 4.740 -0.001 0.000 0.186 106 N C -0.251 175.242 175.510 -0.030 0.000 1.107 106 N CA -0.297 52.743 53.050 -0.017 0.000 0.884 106 N CB 0.971 39.450 38.487 -0.014 0.000 1.030 106 N HN 0.037 nan 8.380 nan 0.000 0.482 107 I N 2.627 123.179 120.570 -0.031 0.000 2.312 107 I HA 0.345 4.514 4.170 -0.001 0.000 0.290 107 I C -2.383 173.714 176.117 -0.033 0.000 1.008 107 I CA -2.584 58.689 61.300 -0.044 0.000 1.226 107 I CB 0.657 38.628 38.000 -0.049 0.000 1.371 107 I HN -0.300 nan 8.210 nan 0.000 0.468 108 P HA 0.095 nan 4.420 nan 0.000 0.268 108 P C -0.329 176.960 177.300 -0.018 0.000 1.205 108 P CA -0.264 62.821 63.100 -0.024 0.000 0.771 108 P CB 0.315 32.000 31.700 -0.025 0.000 0.858 109 K N 1.523 121.917 120.400 -0.010 0.000 3.490 109 K HA -0.271 4.048 4.320 -0.001 0.000 0.273 109 K C 1.078 177.678 176.600 -0.001 0.000 0.916 109 K CA 0.291 56.576 56.287 -0.003 0.000 0.718 109 K CB -1.549 30.951 32.500 0.001 0.000 1.477 109 K HN 0.518 nan 8.250 nan 0.000 0.452 110 A N 1.125 123.942 122.820 -0.006 0.000 1.883 110 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 110 A C 1.757 179.344 177.584 0.005 0.000 1.186 110 A CA 1.960 53.995 52.037 -0.005 0.000 0.624 110 A CB -0.112 18.881 19.000 -0.011 0.000 0.822 110 A HN 0.545 nan 8.150 nan 0.000 0.444 111 D N -0.373 120.030 120.400 0.005 0.000 2.149 111 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 111 D C 1.839 178.151 176.300 0.020 0.000 0.990 111 D CA 1.541 55.547 54.000 0.010 0.000 0.839 111 D CB -0.386 40.417 40.800 0.006 0.000 0.948 111 D HN 0.681 nan 8.370 nan 0.000 0.460 112 E N 0.089 120.302 120.200 0.021 0.000 2.152 112 E HA -0.048 4.301 4.350 -0.001 0.000 0.192 112 E C 2.366 178.993 176.600 0.045 0.000 0.983 112 E CA 0.230 56.649 56.400 0.031 0.000 0.818 112 E CB 0.105 29.821 29.700 0.026 0.000 0.758 112 E HN 0.309 nan 8.360 nan 0.000 0.467 113 I N 0.669 121.265 120.570 0.043 0.000 2.252 113 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 113 I C 2.694 178.863 176.117 0.086 0.000 1.102 113 I CA 0.812 62.152 61.300 0.066 0.000 1.385 113 I CB -0.220 37.806 38.000 0.044 0.000 1.064 113 I HN 0.024 nan 8.210 nan 0.000 0.414 114 R N 0.629 121.165 120.500 0.060 0.000 2.091 114 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 114 R C 2.237 178.578 176.300 0.068 0.000 1.136 114 R CA 2.142 58.276 56.100 0.057 0.000 0.959 114 R CB -0.240 30.076 30.300 0.026 0.000 0.856 114 R HN 0.274 nan 8.270 nan 0.000 0.437 115 T N 1.319 115.909 114.554 0.061 0.000 2.737 115 T HA -0.070 4.280 4.350 -0.001 0.000 0.265 115 T C 1.820 176.574 174.700 0.090 0.000 1.038 115 T CA 1.229 63.368 62.100 0.065 0.000 1.144 115 T CB -0.108 68.790 68.868 0.050 0.000 0.866 115 T HN 0.162 nan 8.240 nan 0.000 0.434 116 L N 0.776 122.057 121.223 0.097 0.000 2.046 116 L HA -0.080 4.260 4.340 -0.001 0.000 0.208 116 L C 2.634 179.599 176.870 0.157 0.000 1.077 116 L CA 0.892 55.800 54.840 0.113 0.000 0.747 116 L CB -0.645 41.478 42.059 0.108 0.000 0.896 116 L HN 0.141 nan 8.230 nan 0.000 0.432 117 V N -0.151 119.879 119.914 0.194 0.000 2.453 117 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 117 V C 2.533 178.800 176.094 0.289 0.000 1.048 117 V CA 1.649 64.120 62.300 0.286 0.000 1.049 117 V CB -0.521 31.497 31.823 0.324 0.000 0.672 117 V HN 0.438 nan 8.190 nan 0.000 0.457 118 K N 0.074 120.590 120.400 0.193 0.000 2.057 118 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 118 K C 1.805 178.548 176.600 0.238 0.000 1.049 118 K CA 1.918 58.313 56.287 0.181 0.000 0.931 118 K CB -0.207 32.351 32.500 0.096 0.000 0.714 118 K HN 0.400 nan 8.250 nan 0.000 0.440 119 D N 0.654 121.163 120.400 0.180 0.000 2.117 119 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 119 D C 1.937 178.339 176.300 0.170 0.000 0.987 119 D CA 1.343 55.434 54.000 0.152 0.000 0.829 119 D CB -0.075 40.789 40.800 0.106 0.000 0.961 119 D HN 0.309 nan 8.370 nan 0.000 0.460 120 M N -0.733 118.984 119.600 0.196 0.000 2.159 120 M HA -0.120 4.360 4.480 -0.001 0.000 0.263 120 M C 2.255 178.703 176.300 0.248 0.000 1.063 120 M CA 0.958 56.358 55.300 0.167 0.000 1.110 120 M CB -0.200 32.464 32.600 0.107 0.000 1.374 120 M HN 0.250 nan 8.290 nan 0.000 0.411 121 W N 2.358 123.772 121.300 0.190 0.000 2.354 121 W HA -0.211 4.449 4.660 -0.001 0.000 0.315 121 W C 1.348 177.930 176.519 0.105 0.000 1.206 121 W CA 1.770 59.218 57.345 0.171 0.000 1.290 121 W CB -0.521 29.010 29.460 0.119 0.000 1.152 121 W HN 0.259 nan 8.180 nan 0.000 0.489 122 D N 0.150 120.722 120.400 0.286 0.000 2.123 122 D HA -0.169 4.470 4.640 -0.001 0.000 0.196 122 D C 2.143 178.453 176.300 0.017 0.000 0.992 122 D CA 2.483 56.570 54.000 0.145 0.000 0.833 122 D CB -0.781 40.129 40.800 0.182 0.000 0.954 122 D HN 0.134 nan 8.370 nan 0.000 0.455 123 T N 0.898 115.475 114.554 0.038 0.000 2.708 123 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 123 T C 2.057 176.748 174.700 -0.014 0.000 1.037 123 T CA 0.969 63.074 62.100 0.007 0.000 1.146 123 T CB -0.028 68.849 68.868 0.015 0.000 0.865 123 T HN 0.131 nan 8.240 nan 0.000 0.435 124 R N 0.205 120.701 120.500 -0.008 0.000 2.115 124 R HA 0.186 4.525 4.340 -0.001 0.000 0.230 124 R C 2.425 178.718 176.300 -0.012 0.000 1.111 124 R CA 0.832 56.976 56.100 0.074 0.000 0.976 124 R CB -0.354 29.981 30.300 0.058 0.000 0.870 124 R HN 0.366 nan 8.270 nan 0.000 0.445 125 I N 0.332 120.732 120.570 -0.283 0.000 2.439 125 I HA -0.160 4.010 4.170 -0.001 0.000 0.251 125 I C 2.079 178.124 176.117 -0.119 0.000 1.139 125 I CA 0.911 62.022 61.300 -0.316 0.000 1.438 125 I CB -0.012 37.676 38.000 -0.519 0.000 1.085 125 I HN 0.150 nan 8.210 nan 0.000 0.427 126 A N 0.458 123.231 122.820 -0.078 0.000 1.930 126 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 126 A C 2.368 179.935 177.584 -0.028 0.000 1.175 126 A CA 1.696 53.708 52.037 -0.042 0.000 0.627 126 A CB -0.511 18.470 19.000 -0.031 0.000 0.815 126 A HN 0.420 nan 8.150 nan 0.000 0.443 127 K N -0.437 119.950 120.400 -0.022 0.000 2.148 127 K HA -0.004 4.316 4.320 -0.001 0.000 0.204 127 K C 1.866 178.493 176.600 0.044 0.000 1.050 127 K CA 1.060 57.299 56.287 -0.080 0.000 0.942 127 K CB -0.233 32.123 32.500 -0.240 0.000 0.724 127 K HN 0.488 nan 8.250 nan 0.000 0.446 128 L N 0.706 122.058 121.223 0.215 0.000 2.141 128 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 128 L C 2.362 179.290 176.870 0.096 0.000 1.094 128 L CA 1.097 56.091 54.840 0.257 0.000 0.763 128 L CB -0.088 42.005 42.059 0.058 0.000 0.908 128 L HN 0.184 nan 8.230 nan 0.000 0.437 129 R N -1.090 119.430 120.500 0.033 0.000 2.075 129 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 129 R C 2.076 178.400 176.300 0.040 0.000 1.126 129 R CA 1.528 57.642 56.100 0.023 0.000 0.963 129 R CB -0.412 29.881 30.300 -0.011 0.000 0.858 129 R HN 0.282 nan 8.270 nan 0.000 0.435 130 V N 0.240 120.166 119.914 0.019 0.000 2.343 130 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 130 V C 2.388 178.502 176.094 0.033 0.000 1.051 130 V CA 2.035 64.342 62.300 0.011 0.000 1.036 130 V CB -0.552 31.254 31.823 -0.027 0.000 0.654 130 V HN 0.341 nan 8.190 nan 0.000 0.451 131 S N 0.168 115.893 115.700 0.041 0.000 2.382 131 S HA -0.156 4.313 4.470 -0.001 0.000 0.228 131 S C 2.079 176.761 174.600 0.136 0.000 1.027 131 S CA 1.577 59.826 58.200 0.081 0.000 0.991 131 S CB -0.289 62.990 63.200 0.132 0.000 0.823 131 S HN 0.619 nan 8.310 nan 0.000 0.469 132 A N 0.797 123.687 122.820 0.117 0.000 1.929 132 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 132 A C 1.935 179.622 177.584 0.171 0.000 1.176 132 A CA 1.716 53.828 52.037 0.124 0.000 0.628 132 A CB -0.918 18.136 19.000 0.090 0.000 0.816 132 A HN 0.608 nan 8.150 nan 0.000 0.444 133 D N -0.408 120.069 120.400 0.128 0.000 2.117 133 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 133 D C 2.210 178.577 176.300 0.111 0.000 0.987 133 D CA 1.648 55.715 54.000 0.112 0.000 0.829 133 D CB -0.122 40.723 40.800 0.075 0.000 0.961 133 D HN 0.333 nan 8.370 nan 0.000 0.460 134 S N -1.384 114.379 115.700 0.105 0.000 2.368 134 S HA -0.159 4.311 4.470 -0.001 0.000 0.224 134 S C 2.008 176.670 174.600 0.103 0.000 1.029 134 S CA 0.908 59.156 58.200 0.080 0.000 0.988 134 S CB -0.795 62.441 63.200 0.060 0.000 0.838 134 S HN 0.373 nan 8.310 nan 0.000 0.462 135 F N 1.781 121.742 119.950 0.018 0.000 2.095 135 F HA -0.117 4.409 4.527 -0.002 0.000 0.298 135 F C 2.176 177.990 175.800 0.022 0.000 1.104 135 F CA 1.927 59.937 58.000 0.017 0.000 1.232 135 F CB -0.431 38.578 39.000 0.016 0.000 0.987 135 F HN 0.077 nan 8.300 nan 0.000 0.475 136 V N 0.639 120.744 119.914 0.319 0.000 2.358 136 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 136 V C 2.571 178.715 176.094 0.083 0.000 1.047 136 V CA 1.692 64.116 62.300 0.206 0.000 1.035 136 V CB -0.621 31.307 31.823 0.176 0.000 0.658 136 V HN 0.238 nan 8.190 nan 0.000 0.452 137 R N 0.403 120.942 120.500 0.064 0.000 2.096 137 R HA -0.174 4.165 4.340 -0.001 0.000 0.240 137 R C 2.082 178.379 176.300 -0.005 0.000 1.139 137 R CA 1.671 57.788 56.100 0.028 0.000 0.952 137 R CB -0.614 29.701 30.300 0.026 0.000 0.854 137 R HN 0.644 nan 8.270 nan 0.000 0.436 138 Q N 0.535 120.312 119.800 -0.038 0.000 2.403 138 Q HA 0.043 4.383 4.340 -0.001 0.000 0.203 138 Q C -0.337 175.600 176.000 -0.106 0.000 0.932 138 Q CA -0.141 55.618 55.803 -0.072 0.000 0.945 138 Q CB 0.299 28.982 28.738 -0.092 0.000 1.045 138 Q HN 0.292 nan 8.270 nan 0.000 0.511 139 Q N 0.961 120.702 119.800 -0.098 0.000 2.452 139 Q HA -0.194 4.145 4.340 -0.001 0.000 0.318 139 Q C -1.018 174.865 176.000 -0.196 0.000 1.386 139 Q CA 0.508 56.257 55.803 -0.090 0.000 0.872 139 Q CB -1.491 27.228 28.738 -0.033 0.000 1.151 139 Q HN 0.501 nan 8.270 nan 0.000 0.417 140 E N -0.485 119.417 120.200 -0.497 0.000 2.374 140 E HA 0.364 4.714 4.350 -0.001 0.000 0.260 140 E C 0.704 177.035 176.600 -0.448 0.000 1.101 140 E CA 0.454 56.444 56.400 -0.682 0.000 0.907 140 E CB 0.670 29.566 29.700 -1.341 0.000 1.014 140 E HN 0.441 nan 8.360 nan 0.000 0.427 141 A N 1.881 124.622 122.820 -0.131 0.000 2.508 141 A HA 0.072 4.391 4.320 -0.001 0.000 0.250 141 A C -0.098 177.668 177.584 0.302 0.000 1.208 141 A CA 0.055 52.176 52.037 0.141 0.000 0.960 141 A CB 0.303 19.370 19.000 0.112 0.000 1.099 141 A HN 0.640 nan 8.150 nan 0.000 0.542 142 H N -0.911 118.278 119.070 0.198 0.000 3.060 142 H HA 0.622 5.177 4.556 -0.001 0.000 0.330 142 H C -1.987 173.532 175.328 0.319 0.000 1.305 142 H CA 0.273 56.467 56.048 0.243 0.000 1.209 142 H CB 1.490 31.313 29.762 0.102 0.000 1.913 142 H HN 0.455 nan 8.280 nan 0.000 0.534 143 A N 3.555 125.900 122.820 -0.791 0.000 2.589 143 A HA 0.470 4.789 4.320 -0.001 0.000 0.296 143 A C -1.455 175.817 177.584 -0.520 0.000 1.062 143 A CA -0.833 50.940 52.037 -0.440 0.000 0.686 143 A CB 2.067 21.138 19.000 0.119 0.000 1.282 143 A HN 0.632 nan 8.150 nan 0.000 0.404 144 K N 1.137 121.421 120.400 -0.193 0.000 2.159 144 K HA 0.742 5.061 4.320 -0.001 0.000 0.266 144 K C -0.902 175.689 176.600 -0.016 0.000 0.975 144 K CA -0.595 55.666 56.287 -0.043 0.000 0.865 144 K CB 0.669 33.209 32.500 0.066 0.000 1.087 144 K HN 0.826 nan 8.250 nan 0.000 0.446 145 L N 1.545 122.754 121.223 -0.024 0.000 2.574 145 L HA 0.423 4.762 4.340 -0.001 0.000 0.258 145 L C -0.339 176.505 176.870 -0.043 0.000 1.520 145 L CA -0.776 54.048 54.840 -0.027 0.000 0.775 145 L CB 1.095 43.105 42.059 -0.082 0.000 1.028 145 L HN 0.501 nan 8.230 nan 0.000 0.516 146 D N 0.526 120.919 120.400 -0.011 0.000 2.178 146 D HA -0.124 4.515 4.640 -0.001 0.000 0.201 146 D C 1.079 177.355 176.300 -0.041 0.000 0.980 146 D CA 1.237 55.225 54.000 -0.020 0.000 0.842 146 D CB 0.187 40.987 40.800 0.001 0.000 0.948 146 D HN 0.545 nan 8.370 nan 0.000 0.472 147 N N 0.089 118.771 118.700 -0.031 0.000 2.398 147 N HA 0.057 4.796 4.740 -0.001 0.000 0.188 147 N C 0.467 175.898 175.510 -0.133 0.000 1.122 147 N CA 0.020 53.042 53.050 -0.046 0.000 0.866 147 N CB 0.811 39.316 38.487 0.030 0.000 0.970 147 N HN 0.245 nan 8.380 nan 0.000 0.462 148 L N 1.091 122.180 121.223 -0.223 0.000 2.375 148 L HA 0.189 4.528 4.340 -0.001 0.000 0.271 148 L C 0.943 177.693 176.870 -0.201 0.000 1.107 148 L CA -0.341 54.303 54.840 -0.327 0.000 0.806 148 L CB 1.046 42.835 42.059 -0.451 0.000 1.146 148 L HN 0.069 nan 8.230 nan 0.000 0.447 149 T N -0.718 113.739 114.554 -0.161 0.000 2.927 149 T HA 0.207 4.556 4.350 -0.001 0.000 0.281 149 T C 0.847 175.458 174.700 -0.148 0.000 0.998 149 T CA -0.828 61.182 62.100 -0.151 0.000 1.019 149 T CB 1.451 70.272 68.868 -0.078 0.000 1.061 149 T HN 0.431 nan 8.240 nan 0.000 0.518 150 L N 1.021 122.138 121.223 -0.178 0.000 2.042 150 L HA 0.018 4.357 4.340 -0.001 0.000 0.210 150 L C 2.468 179.335 176.870 -0.005 0.000 1.076 150 L CA 2.045 56.837 54.840 -0.081 0.000 0.749 150 L CB -1.164 40.872 42.059 -0.037 0.000 0.893 150 L HN 0.877 nan 8.230 nan 0.000 0.432 151 M N -0.408 119.207 119.600 0.024 0.000 2.159 151 M HA -0.195 4.285 4.480 -0.001 0.000 0.263 151 M C 2.026 178.426 176.300 0.166 0.000 1.063 151 M CA 1.743 57.111 55.300 0.115 0.000 1.110 151 M CB -0.388 32.287 32.600 0.126 0.000 1.374 151 M HN 0.397 nan 8.290 nan 0.000 0.411 152 E N -0.553 119.685 120.200 0.063 0.000 2.072 152 E HA -0.109 4.240 4.350 -0.001 0.000 0.190 152 E C 2.059 178.584 176.600 -0.125 0.000 0.982 152 E CA 1.461 57.796 56.400 -0.108 0.000 0.803 152 E CB -0.231 29.310 29.700 -0.265 0.000 0.755 152 E HN 0.531 nan 8.360 nan 0.000 0.453 153 I N 1.446 121.949 120.570 -0.112 0.000 2.252 153 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 153 I C 2.280 178.370 176.117 -0.044 0.000 1.102 153 I CA 0.980 62.217 61.300 -0.105 0.000 1.385 153 I CB -0.153 37.786 38.000 -0.102 0.000 1.064 153 I HN 0.079 nan 8.210 nan 0.000 0.414 154 N N 0.115 118.814 118.700 -0.002 0.000 2.216 154 N HA -0.137 4.602 4.740 -0.001 0.000 0.183 154 N C 1.711 177.250 175.510 0.050 0.000 1.017 154 N CA 1.508 54.574 53.050 0.027 0.000 0.861 154 N CB 0.020 38.536 38.487 0.048 0.000 0.986 154 N HN 0.131 nan 8.380 nan 0.000 0.428 155 T N -1.314 113.289 114.554 0.082 0.000 2.788 155 T HA -0.044 4.305 4.350 -0.001 0.000 0.268 155 T C 1.530 176.269 174.700 0.065 0.000 1.044 155 T CA 1.552 63.720 62.100 0.113 0.000 1.139 155 T CB -0.186 68.833 68.868 0.252 0.000 0.867 155 T HN 0.187 nan 8.240 nan 0.000 0.454 156 S N 0.021 115.735 115.700 0.024 0.000 2.512 156 S HA 0.259 4.728 4.470 -0.001 0.000 0.216 156 S C 2.295 176.938 174.600 0.072 0.000 1.006 156 S CA 0.189 58.405 58.200 0.027 0.000 0.915 156 S CB 0.131 63.315 63.200 -0.027 0.000 0.824 156 S HN 0.548 nan 8.310 nan 0.000 0.497 157 G N 2.530 111.345 108.800 0.026 0.000 2.476 157 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.218 157 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.218 157 G C 1.375 176.286 174.900 0.017 0.000 1.164 157 G CA 1.806 46.908 45.100 0.003 0.000 0.768 157 G HN 0.488 nan 8.290 nan 0.000 0.560 158 T N 0.560 115.141 114.554 0.045 0.000 2.821 158 T HA -0.098 4.252 4.350 -0.001 0.000 0.267 158 T C 1.924 176.651 174.700 0.046 0.000 1.046 158 T CA 1.097 63.216 62.100 0.032 0.000 1.139 158 T CB -0.271 68.624 68.868 0.045 0.000 0.871 158 T HN 0.277 nan 8.240 nan 0.000 0.454 159 F N 1.831 121.760 119.950 -0.034 0.000 2.102 159 F HA -0.039 4.487 4.527 -0.001 0.000 0.298 159 F C 1.893 177.665 175.800 -0.047 0.000 1.105 159 F CA 1.200 59.184 58.000 -0.027 0.000 1.239 159 F CB -0.448 38.545 39.000 -0.012 0.000 0.991 159 F HN 0.032 nan 8.300 nan 0.000 0.474 160 L N -0.061 121.195 121.223 0.055 0.000 2.017 160 L HA -0.220 4.119 4.340 -0.001 0.000 0.208 160 L C 2.643 179.396 176.870 -0.196 0.000 1.073 160 L CA 1.896 56.682 54.840 -0.090 0.000 0.745 160 L CB -1.425 40.609 42.059 -0.043 0.000 0.894 160 L HN 0.331 nan 8.230 nan 0.000 0.432 161 T N -3.100 111.360 114.554 -0.157 0.000 2.746 161 T HA -0.221 4.128 4.350 -0.001 0.000 0.267 161 T C 1.796 176.365 174.700 -0.218 0.000 1.039 161 T CA 1.056 63.056 62.100 -0.165 0.000 1.142 161 T CB -0.361 68.434 68.868 -0.122 0.000 0.866 161 T HN 0.356 nan 8.240 nan 0.000 0.444 162 Q N 1.129 120.773 119.800 -0.260 0.000 2.084 162 Q HA 0.018 4.357 4.340 -0.001 0.000 0.202 162 Q C 2.881 178.561 176.000 -0.532 0.000 0.978 162 Q CA 1.482 57.049 55.803 -0.393 0.000 0.844 162 Q CB -0.503 28.051 28.738 -0.307 0.000 0.898 162 Q HN 0.721 nan 8.270 nan 0.000 0.426 163 A N 1.157 123.718 122.820 -0.432 0.000 1.877 163 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 163 A C 2.105 179.600 177.584 -0.149 0.000 1.186 163 A CA 1.203 53.059 52.037 -0.303 0.000 0.620 163 A CB -0.770 17.975 19.000 -0.425 0.000 0.822 163 A HN 0.285 nan 8.150 nan 0.000 0.443 164 L N -0.345 120.794 121.223 -0.140 0.000 2.083 164 L HA -0.204 4.135 4.340 -0.001 0.000 0.209 164 L C 2.262 179.131 176.870 -0.000 0.000 1.083 164 L CA 1.203 56.029 54.840 -0.023 0.000 0.752 164 L CB -0.770 41.266 42.059 -0.037 0.000 0.899 164 L HN 0.367 nan 8.230 nan 0.000 0.433 165 N N -0.701 117.930 118.700 -0.114 0.000 2.120 165 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 165 N C 1.826 177.357 175.510 0.035 0.000 1.024 165 N CA 1.223 54.227 53.050 -0.077 0.000 0.852 165 N CB -0.434 37.936 38.487 -0.195 0.000 1.003 165 N HN 0.382 nan 8.380 nan 0.000 0.424 166 H N 0.268 119.353 119.070 0.025 0.000 2.357 166 H HA 0.098 4.654 4.556 0.000 0.000 0.301 166 H C 2.100 177.453 175.328 0.041 0.000 1.082 166 H CA 0.763 56.824 56.048 0.021 0.000 1.342 166 H CB -0.274 29.476 29.762 -0.019 0.000 1.389 166 H HN 0.235 nan 8.280 nan 0.000 0.511 167 M N -0.516 119.188 119.600 0.174 0.000 2.117 167 M HA -0.207 4.272 4.480 -0.001 0.000 0.262 167 M C 2.215 178.595 176.300 0.132 0.000 1.065 167 M CA 1.427 56.805 55.300 0.130 0.000 1.114 167 M CB -0.345 32.330 32.600 0.125 0.000 1.361 167 M HN 0.170 nan 8.290 nan 0.000 0.408 168 Y N 1.463 121.792 120.300 0.049 0.000 2.165 168 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 168 Y C 2.219 178.141 175.900 0.037 0.000 1.155 168 Y CA 1.641 59.765 58.100 0.040 0.000 1.164 168 Y CB -0.079 38.400 38.460 0.032 0.000 0.978 168 Y HN 0.022 nan 8.280 nan 0.000 0.513 169 K N 0.253 120.695 120.400 0.070 0.000 2.026 169 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 169 K C 2.209 178.772 176.600 -0.062 0.000 1.048 169 K CA 1.541 57.822 56.287 -0.010 0.000 0.929 169 K CB -0.915 31.636 32.500 0.084 0.000 0.713 169 K HN 0.410 nan 8.250 nan 0.000 0.439 170 L N 0.575 121.789 121.223 -0.015 0.000 2.083 170 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 170 L C 2.603 179.438 176.870 -0.058 0.000 1.083 170 L CA 0.933 55.757 54.840 -0.026 0.000 0.752 170 L CB -0.319 41.742 42.059 0.003 0.000 0.899 170 L HN 0.078 nan 8.230 nan 0.000 0.433 171 R N 0.407 120.856 120.500 -0.086 0.000 2.189 171 R HA -0.102 4.237 4.340 -0.001 0.000 0.218 171 R C 1.695 177.899 176.300 -0.160 0.000 1.074 171 R CA 1.716 57.752 56.100 -0.106 0.000 0.991 171 R CB -0.365 29.877 30.300 -0.098 0.000 0.883 171 R HN 0.419 nan 8.270 nan 0.000 0.457 172 T N -2.459 111.956 114.554 -0.232 0.000 3.132 172 T HA 0.092 4.441 4.350 -0.001 0.000 0.274 172 T C 0.594 175.213 174.700 -0.135 0.000 1.011 172 T CA -0.044 61.922 62.100 -0.223 0.000 0.899 172 T CB -0.214 68.420 68.868 -0.389 0.000 1.089 172 T HN 0.293 nan 8.240 nan 0.000 0.543 173 N N 1.570 120.212 118.700 -0.096 0.000 2.453 173 N HA 0.023 4.763 4.740 -0.001 0.000 0.183 173 N C 1.407 176.890 175.510 -0.045 0.000 1.041 173 N CA 0.714 53.729 53.050 -0.060 0.000 0.900 173 N CB -0.537 37.924 38.487 -0.043 0.000 0.961 173 N HN 0.447 nan 8.380 nan 0.000 0.443 174 L N -0.846 120.349 121.223 -0.047 0.000 2.286 174 L HA 0.142 4.481 4.340 -0.001 0.000 0.203 174 L C 1.117 177.966 176.870 -0.034 0.000 1.068 174 L CA 0.132 54.952 54.840 -0.034 0.000 0.811 174 L CB -0.245 41.797 42.059 -0.030 0.000 0.989 174 L HN 0.124 nan 8.230 nan 0.000 0.467 175 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 175 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 175 Q CA 0.000 55.780 55.803 -0.038 0.000 1.022 175 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 175 Q HN 0.000 nan 8.270 nan 0.000 0.481