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_B 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 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 D N 2.188 122.596 120.400 0.014 0.000 2.340 2 D HA 0.515 5.154 4.640 -0.001 0.000 0.251 2 D C 0.759 177.079 176.300 0.033 0.000 1.080 2 D CA 0.246 54.258 54.000 0.020 0.000 0.971 2 D CB 1.785 42.590 40.800 0.008 0.000 1.137 2 D HN 0.764 nan 8.370 nan 0.000 0.475 3 A N 0.894 123.733 122.820 0.032 0.000 1.933 3 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 3 A C 1.991 179.603 177.584 0.046 0.000 1.175 3 A CA 2.099 54.157 52.037 0.037 0.000 0.628 3 A CB -0.650 18.357 19.000 0.011 0.000 0.814 3 A HN 0.607 nan 8.150 nan 0.000 0.444 4 A N -0.026 122.815 122.820 0.036 0.000 1.908 4 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 4 A C 1.911 179.544 177.584 0.083 0.000 1.181 4 A CA 1.756 53.823 52.037 0.050 0.000 0.627 4 A CB -0.552 18.466 19.000 0.030 0.000 0.818 4 A HN 0.651 nan 8.150 nan 0.000 0.445 5 E N -0.491 119.744 120.200 0.058 0.000 2.150 5 E HA -0.091 4.259 4.350 -0.001 0.000 0.193 5 E C 1.910 178.602 176.600 0.153 0.000 0.985 5 E CA 1.101 57.543 56.400 0.069 0.000 0.814 5 E CB -0.197 29.503 29.700 -0.001 0.000 0.752 5 E HN 0.438 nan 8.360 nan 0.000 0.466 6 V N 1.417 121.409 119.914 0.130 0.000 2.427 6 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 6 V C 2.340 178.531 176.094 0.162 0.000 1.051 6 V CA 1.903 64.305 62.300 0.171 0.000 1.048 6 V CB -0.406 31.509 31.823 0.154 0.000 0.666 6 V HN 0.289 nan 8.190 nan 0.000 0.456 7 E N -0.068 120.206 120.200 0.123 0.000 2.106 7 E HA -0.266 4.083 4.350 -0.001 0.000 0.192 7 E C 2.083 178.716 176.600 0.056 0.000 0.984 7 E CA 1.337 57.783 56.400 0.077 0.000 0.806 7 E CB -0.226 29.518 29.700 0.074 0.000 0.750 7 E HN 0.554 nan 8.360 nan 0.000 0.458 8 F N 1.279 121.213 119.950 -0.028 0.000 2.120 8 F HA -0.214 4.311 4.527 -0.002 0.000 0.300 8 F C 1.844 177.599 175.800 -0.074 0.000 1.095 8 F CA 1.544 59.516 58.000 -0.047 0.000 1.249 8 F CB -0.102 38.871 39.000 -0.045 0.000 0.995 8 F HN 0.026 nan 8.300 nan 0.000 0.480 9 L N -0.475 120.772 121.223 0.040 0.000 2.109 9 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 9 L C 2.767 179.321 176.870 -0.526 0.000 1.086 9 L CA 0.946 55.708 54.840 -0.130 0.000 0.760 9 L CB -1.068 41.036 42.059 0.075 0.000 0.910 9 L HN 0.235 nan 8.230 nan 0.000 0.437 10 A N -0.027 122.392 122.820 -0.668 0.000 1.933 10 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 10 A C 2.004 179.352 177.584 -0.394 0.000 1.175 10 A CA 1.403 52.890 52.037 -0.918 0.000 0.628 10 A CB -0.426 18.357 19.000 -0.363 0.000 0.814 10 A HN 0.437 nan 8.150 nan 0.000 0.444 11 E N -0.321 119.741 120.200 -0.231 0.000 2.510 11 E HA -0.121 4.229 4.350 -0.001 0.000 0.202 11 E C 1.363 177.977 176.600 0.023 0.000 1.072 11 E CA 0.677 57.038 56.400 -0.065 0.000 0.883 11 E CB -0.048 29.637 29.700 -0.024 0.000 0.818 11 E HN 0.607 nan 8.360 nan 0.000 0.548 12 K N 0.476 120.815 120.400 -0.103 0.000 2.356 12 K HA 0.040 4.359 4.320 -0.001 0.000 0.195 12 K C 0.308 176.889 176.600 -0.031 0.000 1.037 12 K CA 0.116 56.393 56.287 -0.017 0.000 1.014 12 K CB 0.425 32.888 32.500 -0.063 0.000 0.815 12 K HN 0.010 nan 8.250 nan 0.000 0.507 13 E N 1.562 121.721 120.200 -0.067 0.000 2.413 13 E HA 0.019 4.368 4.350 -0.001 0.000 0.263 13 E C -0.006 176.591 176.600 -0.005 0.000 1.015 13 E CA 0.222 56.623 56.400 0.001 0.000 0.916 13 E CB 0.662 30.392 29.700 0.050 0.000 0.947 13 E HN 0.157 nan 8.360 nan 0.000 0.440 14 L N 2.188 123.418 121.223 0.012 0.000 2.349 14 L HA 0.287 4.627 4.340 -0.001 0.000 0.275 14 L C 0.407 177.274 176.870 -0.004 0.000 1.115 14 L CA -0.404 54.425 54.840 -0.018 0.000 0.820 14 L CB 0.976 43.027 42.059 -0.014 0.000 1.135 14 L HN 0.184 nan 8.230 nan 0.000 0.445 15 V N 2.358 122.248 119.914 -0.040 0.000 3.040 15 V HA 0.543 4.662 4.120 -0.001 0.000 0.312 15 V C -0.261 175.797 176.094 -0.060 0.000 1.115 15 V CA -0.229 62.050 62.300 -0.035 0.000 0.998 15 V CB 2.801 34.602 31.823 -0.036 0.000 1.042 15 V HN 0.798 nan 8.190 nan 0.000 0.433 16 T N 6.504 121.022 114.554 -0.060 0.000 2.795 16 T HA 0.644 4.993 4.350 -0.001 0.000 0.282 16 T C -0.232 174.426 174.700 -0.069 0.000 0.980 16 T CA -0.015 62.041 62.100 -0.074 0.000 1.012 16 T CB 0.742 69.568 68.868 -0.071 0.000 0.936 16 T HN 0.797 nan 8.240 nan 0.000 0.457 17 I N -0.491 120.034 120.570 -0.076 0.000 3.002 17 I HA 0.680 4.849 4.170 -0.001 0.000 0.310 17 I C -1.214 174.859 176.117 -0.075 0.000 1.087 17 I CA -1.460 59.807 61.300 -0.055 0.000 1.017 17 I CB 1.798 39.788 38.000 -0.016 0.000 1.226 17 I HN 0.297 nan 8.210 nan 0.000 0.443 18 I N 4.368 124.900 120.570 -0.062 0.000 2.428 18 I HA 0.409 4.578 4.170 -0.001 0.000 0.279 18 I C -2.340 173.718 176.117 -0.099 0.000 1.040 18 I CA -2.279 58.970 61.300 -0.084 0.000 1.171 18 I CB 0.456 38.417 38.000 -0.064 0.000 1.312 18 I HN 0.429 nan 8.210 nan 0.000 0.470 19 P HA 0.182 nan 4.420 nan 0.000 0.274 19 P C -0.189 176.933 177.300 -0.296 0.000 1.237 19 P CA -0.205 62.681 63.100 -0.356 0.000 0.793 19 P CB 0.898 32.147 31.700 -0.752 0.000 0.977 20 N N 0.471 119.047 118.700 -0.206 0.000 2.338 20 N HA 0.199 4.938 4.740 -0.001 0.000 0.251 20 N C -0.541 174.989 175.510 0.034 0.000 1.199 20 N CA -0.570 52.448 53.050 -0.054 0.000 0.879 20 N CB -0.385 38.123 38.487 0.035 0.000 1.159 20 N HN 0.300 nan 8.380 nan 0.000 0.514 21 F N -2.648 117.312 119.950 0.018 0.000 2.692 21 F HA 0.837 5.363 4.527 -0.001 0.000 0.320 21 F C -0.719 175.099 175.800 0.029 0.000 1.123 21 F CA -1.426 56.577 58.000 0.005 0.000 0.961 21 F CB 0.928 39.910 39.000 -0.029 0.000 1.383 21 F HN -0.222 nan 8.300 nan 0.000 0.483 22 S N 1.635 117.524 115.700 0.315 0.000 2.472 22 S HA 0.821 5.290 4.470 -0.001 0.000 0.303 22 S C -1.532 173.257 174.600 0.315 0.000 1.099 22 S CA -0.477 57.852 58.200 0.215 0.000 1.077 22 S CB 1.484 64.754 63.200 0.117 0.000 1.031 22 S HN 0.723 nan 8.310 nan 0.000 0.487 23 L N 2.617 124.013 121.223 0.287 0.000 2.545 23 L HA 0.466 4.805 4.340 -0.001 0.000 0.258 23 L C -1.453 175.543 176.870 0.211 0.000 0.942 23 L CA -0.354 54.620 54.840 0.222 0.000 0.855 23 L CB 1.952 44.118 42.059 0.179 0.000 1.374 23 L HN 0.524 nan 8.230 nan 0.000 0.411 24 D N 2.777 123.252 120.400 0.125 0.000 2.362 24 D HA 0.077 4.717 4.640 -0.001 0.000 0.242 24 D C -0.305 176.043 176.300 0.081 0.000 1.132 24 D CA -0.237 53.822 54.000 0.099 0.000 0.907 24 D CB 1.079 41.927 40.800 0.080 0.000 1.195 24 D HN 0.433 nan 8.370 nan 0.000 0.429 25 K N 2.102 122.504 120.400 0.003 0.000 2.440 25 K HA -0.021 4.298 4.320 -0.001 0.000 0.275 25 K C 0.096 176.481 176.600 -0.360 0.000 1.082 25 K CA 0.087 56.282 56.287 -0.153 0.000 1.135 25 K CB -0.124 32.227 32.500 -0.248 0.000 0.864 25 K HN 0.395 nan 8.250 nan 0.000 0.479 26 I N 2.281 122.722 120.570 -0.216 0.000 2.396 26 I HA 0.216 4.385 4.170 -0.001 0.000 0.292 26 I C -1.029 174.892 176.117 -0.327 0.000 0.999 26 I CA -0.968 60.218 61.300 -0.190 0.000 1.310 26 I CB 0.699 38.696 38.000 -0.006 0.000 1.404 26 I HN 0.419 nan 8.210 nan 0.000 0.496 27 Y N 6.521 126.865 120.300 0.072 0.000 2.595 27 Y HA 0.558 5.108 4.550 -0.001 0.000 0.336 27 Y C -0.105 175.836 175.900 0.069 0.000 0.996 27 Y CA -0.552 57.586 58.100 0.064 0.000 1.260 27 Y CB 0.589 39.078 38.460 0.048 0.000 1.108 27 Y HN 0.413 nan 8.280 nan 0.000 0.509 28 L N 3.786 125.106 121.223 0.161 0.000 2.344 28 L HA 0.493 4.833 4.340 -0.001 0.000 0.272 28 L C 0.132 177.086 176.870 0.141 0.000 1.035 28 L CA -1.080 53.852 54.840 0.153 0.000 0.807 28 L CB 1.575 43.733 42.059 0.166 0.000 1.237 28 L HN 0.481 nan 8.230 nan 0.000 0.442 29 I N 2.299 122.943 120.570 0.123 0.000 2.662 29 I HA 0.064 4.233 4.170 -0.001 0.000 0.285 29 I C 1.120 177.300 176.117 0.105 0.000 1.161 29 I CA 0.858 62.218 61.300 0.100 0.000 1.415 29 I CB 0.097 38.144 38.000 0.078 0.000 1.385 29 I HN 0.958 nan 8.210 nan 0.000 0.552 30 G N 3.946 112.802 108.800 0.094 0.000 2.131 30 G HA2 0.099 4.058 3.960 -0.001 0.000 0.201 30 G HA3 0.099 4.058 3.960 -0.001 0.000 0.201 30 G C 0.275 175.228 174.900 0.088 0.000 1.000 30 G CA -0.368 44.786 45.100 0.090 0.000 0.680 30 G HN 1.475 nan 8.290 nan 0.000 0.514 31 G N -0.825 108.027 108.800 0.087 0.000 2.653 31 G HA2 0.423 4.382 3.960 -0.001 0.000 0.656 31 G HA3 0.423 4.382 3.960 -0.001 0.000 0.656 31 G C -0.958 173.979 174.900 0.061 0.000 1.419 31 G CA -0.144 44.996 45.100 0.068 0.000 0.862 31 G HN 0.445 nan 8.290 nan 0.000 0.639 32 D N 1.018 121.441 120.400 0.038 0.000 2.256 32 D HA 0.567 5.207 4.640 -0.001 0.000 0.250 32 D C 0.571 176.839 176.300 -0.053 0.000 1.093 32 D CA 0.222 54.208 54.000 -0.024 0.000 0.882 32 D CB 1.932 42.708 40.800 -0.041 0.000 1.185 32 D HN 0.353 nan 8.370 nan 0.000 0.437 33 L N 0.746 121.934 121.223 -0.059 0.000 2.333 33 L HA 0.595 4.934 4.340 -0.001 0.000 0.269 33 L C 1.094 177.929 176.870 -0.059 0.000 1.010 33 L CA -0.635 54.181 54.840 -0.040 0.000 0.818 33 L CB 1.827 43.937 42.059 0.085 0.000 1.306 33 L HN 0.637 nan 8.230 nan 0.000 0.430 34 G N 2.082 110.688 108.800 -0.322 0.000 2.593 34 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.237 34 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.237 34 G C -2.785 171.983 174.900 -0.219 0.000 1.312 34 G CA -0.971 43.852 45.100 -0.462 0.000 0.896 34 G HN 0.443 nan 8.290 nan 0.000 0.574 35 P HA 0.456 nan 4.420 nan 0.000 0.269 35 P C -0.342 176.889 177.300 -0.115 0.000 1.217 35 P CA 0.139 63.235 63.100 -0.007 0.000 0.783 35 P CB 0.130 31.835 31.700 0.009 0.000 0.898 36 F N 1.416 121.335 119.950 -0.051 0.000 2.415 36 F HA 0.399 4.926 4.527 -0.000 0.000 0.348 36 F C 0.754 176.458 175.800 -0.160 0.000 1.119 36 F CA -0.088 57.834 58.000 -0.129 0.000 1.069 36 F CB 0.829 39.766 39.000 -0.105 0.000 1.124 36 F HN 0.105 nan 8.300 nan 0.000 0.472 37 N N 3.357 122.008 118.700 -0.082 0.000 2.260 37 N HA 0.346 5.085 4.740 -0.001 0.000 0.293 37 N C -2.977 172.444 175.510 -0.148 0.000 1.058 37 N CA -1.818 51.178 53.050 -0.090 0.000 0.824 37 N CB 2.435 40.882 38.487 -0.067 0.000 1.551 37 N HN 0.099 nan 8.380 nan 0.000 0.475 38 P HA 0.016 nan 4.420 nan 0.000 0.263 38 P C 0.908 178.151 177.300 -0.096 0.000 1.175 38 P CA 0.933 63.962 63.100 -0.119 0.000 0.761 38 P CB 0.347 32.010 31.700 -0.062 0.000 0.794 39 G N 2.051 110.793 108.800 -0.096 0.000 2.196 39 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.268 39 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.268 39 G C -0.077 174.774 174.900 -0.083 0.000 0.975 39 G CA -0.042 45.013 45.100 -0.076 0.000 0.648 39 G HN 0.461 nan 8.290 nan 0.000 0.538 40 L N 0.719 121.879 121.223 -0.105 0.000 2.317 40 L HA 0.447 4.786 4.340 -0.001 0.000 0.281 40 L C -2.155 174.636 176.870 -0.132 0.000 1.024 40 L CA -2.340 52.436 54.840 -0.108 0.000 0.810 40 L CB 1.842 43.837 42.059 -0.107 0.000 1.240 40 L HN -0.166 nan 8.230 nan 0.000 0.427 41 P HA 0.124 nan 4.420 nan 0.000 0.271 41 P C -1.002 176.198 177.300 -0.168 0.000 1.220 41 P CA 0.010 63.035 63.100 -0.125 0.000 0.768 41 P CB 1.195 32.837 31.700 -0.096 0.000 0.848 42 V N 3.083 122.878 119.914 -0.199 0.000 2.851 42 V HA 0.243 4.362 4.120 -0.001 0.000 0.307 42 V C -1.005 174.953 176.094 -0.226 0.000 1.129 42 V CA -0.716 61.419 62.300 -0.276 0.000 0.932 42 V CB 2.158 33.680 31.823 -0.502 0.000 1.024 42 V HN 0.409 nan 8.190 nan 0.000 0.426 43 E N 4.524 124.604 120.200 -0.201 0.000 2.259 43 E HA 0.581 4.930 4.350 -0.001 0.000 0.281 43 E C -0.673 175.830 176.600 -0.162 0.000 1.027 43 E CA -0.267 56.045 56.400 -0.146 0.000 0.838 43 E CB 1.978 31.615 29.700 -0.104 0.000 1.066 43 E HN 0.754 nan 8.360 nan 0.000 0.401 44 V N 0.169 120.001 119.914 -0.137 0.000 3.159 44 V HA 0.560 4.680 4.120 -0.001 0.000 0.308 44 V C -2.862 173.105 176.094 -0.211 0.000 1.190 44 V CA -3.098 59.108 62.300 -0.156 0.000 1.037 44 V CB 1.753 33.515 31.823 -0.101 0.000 1.060 44 V HN 0.395 nan 8.190 nan 0.000 0.437 45 P HA 0.198 nan 4.420 nan 0.000 0.268 45 P C 0.682 177.719 177.300 -0.439 0.000 1.205 45 P CA -0.129 62.724 63.100 -0.412 0.000 0.771 45 P CB 0.702 31.991 31.700 -0.684 0.000 0.858 46 L N 4.959 126.054 121.223 -0.212 0.000 2.081 46 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 46 L C 1.794 178.609 176.870 -0.092 0.000 1.080 46 L CA 1.740 56.513 54.840 -0.112 0.000 0.754 46 L CB -1.321 40.724 42.059 -0.024 0.000 0.893 46 L HN 0.572 nan 8.230 nan 0.000 0.433 47 W N -1.728 119.521 121.300 -0.084 0.000 2.402 47 W HA -0.176 4.482 4.660 -0.003 0.000 0.286 47 W C 1.914 178.395 176.519 -0.063 0.000 1.221 47 W CA 0.664 57.955 57.345 -0.089 0.000 1.257 47 W CB -1.100 28.284 29.460 -0.126 0.000 1.120 47 W HN 0.239 nan 8.180 nan 0.000 0.551 48 L N 2.661 123.475 121.223 -0.682 0.000 2.044 48 L HA 0.089 4.429 4.340 -0.001 0.000 0.205 48 L C 2.839 179.581 176.870 -0.213 0.000 1.075 48 L CA 2.909 57.418 54.840 -0.552 0.000 0.747 48 L CB -1.294 40.240 42.059 -0.875 0.000 0.903 48 L HN -0.001 nan 8.230 nan 0.000 0.435 49 A N -0.102 122.598 122.820 -0.199 0.000 1.917 49 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 49 A C 2.151 179.703 177.584 -0.054 0.000 1.182 49 A CA 2.127 54.114 52.037 -0.084 0.000 0.633 49 A CB -0.820 18.133 19.000 -0.079 0.000 0.819 49 A HN 0.446 nan 8.150 nan 0.000 0.448 50 I N 0.045 120.578 120.570 -0.063 0.000 2.315 50 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 50 I C 2.210 178.258 176.117 -0.114 0.000 1.117 50 I CA 1.833 63.074 61.300 -0.099 0.000 1.404 50 I CB -1.676 36.249 38.000 -0.126 0.000 1.071 50 I HN 0.482 nan 8.210 nan 0.000 0.419 51 N N 1.323 119.992 118.700 -0.051 0.000 2.080 51 N HA -0.122 4.617 4.740 -0.001 0.000 0.189 51 N C 1.947 177.435 175.510 -0.037 0.000 1.036 51 N CA 1.198 54.229 53.050 -0.031 0.000 0.846 51 N CB -0.173 38.339 38.487 0.042 0.000 1.015 51 N HN 0.202 nan 8.380 nan 0.000 0.423 52 L N 0.119 121.325 121.223 -0.029 0.000 2.042 52 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 52 L C 2.426 179.306 176.870 0.017 0.000 1.076 52 L CA 1.310 56.148 54.840 -0.003 0.000 0.749 52 L CB -0.578 41.522 42.059 0.068 0.000 0.893 52 L HN 0.250 nan 8.230 nan 0.000 0.432 53 K N 0.614 121.017 120.400 0.006 0.000 2.044 53 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 53 K C 2.070 178.672 176.600 0.004 0.000 1.049 53 K CA 1.736 58.030 56.287 0.011 0.000 0.927 53 K CB -0.241 32.260 32.500 0.002 0.000 0.713 53 K HN 0.310 nan 8.250 nan 0.000 0.443 54 Q N -0.421 119.363 119.800 -0.026 0.000 2.224 54 Q HA -0.054 4.285 4.340 -0.001 0.000 0.203 54 Q C 1.707 177.700 176.000 -0.011 0.000 0.970 54 Q CA 1.166 56.957 55.803 -0.020 0.000 0.865 54 Q CB 0.013 28.720 28.738 -0.053 0.000 0.922 54 Q HN 0.263 nan 8.270 nan 0.000 0.445 55 R N 0.458 120.948 120.500 -0.018 0.000 2.313 55 R HA 0.026 4.365 4.340 -0.001 0.000 0.199 55 R C -0.119 176.179 176.300 -0.003 0.000 0.958 55 R CA 0.071 56.157 56.100 -0.024 0.000 1.047 55 R CB 0.228 30.494 30.300 -0.057 0.000 0.955 55 R HN 0.235 nan 8.270 nan 0.000 0.481 56 Q N 0.122 119.931 119.800 0.016 0.000 2.451 56 Q HA -0.237 4.102 4.340 -0.001 0.000 0.305 56 Q C -0.303 175.734 176.000 0.062 0.000 1.345 56 Q CA 0.855 56.678 55.803 0.032 0.000 0.854 56 Q CB -0.876 27.875 28.738 0.022 0.000 1.162 56 Q HN 0.357 nan 8.270 nan 0.000 0.440 57 K N -0.877 119.583 120.400 0.099 0.000 2.447 57 K HA 0.287 4.606 4.320 -0.001 0.000 0.205 57 K C 0.050 176.815 176.600 0.275 0.000 1.059 57 K CA 0.685 57.111 56.287 0.232 0.000 1.065 57 K CB 1.061 33.677 32.500 0.194 0.000 0.885 57 K HN 0.544 nan 8.250 nan 0.000 0.545 58 C N -1.265 118.115 119.300 0.134 0.000 3.231 58 C HA 0.555 5.014 4.460 -0.001 0.000 0.343 58 C C -2.067 172.944 174.990 0.035 0.000 1.349 58 C CA -1.305 57.756 59.018 0.072 0.000 1.209 58 C CB 1.591 29.388 27.740 0.094 0.000 1.475 58 C HN 0.037 nan 8.230 nan 0.000 0.460 59 R N 1.324 121.828 120.500 0.007 0.000 2.621 59 R HA 0.696 5.035 4.340 -0.001 0.000 0.292 59 R C -1.021 175.272 176.300 -0.013 0.000 0.969 59 R CA -0.623 55.476 56.100 -0.002 0.000 0.887 59 R CB 1.678 31.971 30.300 -0.012 0.000 1.180 59 R HN 0.862 nan 8.270 nan 0.000 0.450 60 L N 3.857 125.073 121.223 -0.012 0.000 2.350 60 L HA 0.473 4.812 4.340 -0.001 0.000 0.275 60 L C 0.244 177.089 176.870 -0.041 0.000 1.099 60 L CA -0.625 54.200 54.840 -0.025 0.000 0.808 60 L CB 0.585 42.635 42.059 -0.016 0.000 1.149 60 L HN 0.278 nan 8.230 nan 0.000 0.442 61 L N 3.602 124.792 121.223 -0.055 0.000 2.295 61 L HA 0.433 4.772 4.340 -0.001 0.000 0.285 61 L C -2.157 174.656 176.870 -0.095 0.000 1.035 61 L CA -1.977 52.822 54.840 -0.069 0.000 0.806 61 L CB 1.483 43.501 42.059 -0.068 0.000 1.214 61 L HN 0.306 nan 8.230 nan 0.000 0.426 62 P HA 0.164 nan 4.420 nan 0.000 0.268 62 P C -2.407 174.748 177.300 -0.241 0.000 1.204 62 P CA -0.812 62.179 63.100 -0.182 0.000 0.768 62 P CB -0.016 31.584 31.700 -0.165 0.000 0.842 63 P HA -0.004 nan 4.420 nan 0.000 0.269 63 P C 0.969 178.009 177.300 -0.433 0.000 1.215 63 P CA -0.057 62.779 63.100 -0.439 0.000 0.780 63 P CB 0.526 31.745 31.700 -0.801 0.000 0.898 64 E N 2.456 122.532 120.200 -0.207 0.000 2.160 64 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 64 E C 1.180 177.755 176.600 -0.042 0.000 0.991 64 E CA 1.170 57.517 56.400 -0.088 0.000 0.810 64 E CB -0.215 29.493 29.700 0.015 0.000 0.742 64 E HN 0.655 nan 8.360 nan 0.000 0.466 65 W N -0.251 121.061 121.300 0.020 0.000 2.595 65 W HA 0.038 4.698 4.660 -0.001 0.000 0.257 65 W C 0.945 177.481 176.519 0.029 0.000 1.267 65 W CA -0.285 57.072 57.345 0.021 0.000 1.300 65 W CB -0.633 28.842 29.460 0.026 0.000 1.120 65 W HN -0.009 nan 8.180 nan 0.000 0.618 66 M N 3.242 122.534 119.600 -0.513 0.000 3.709 66 M HA 0.068 4.547 4.480 -0.001 0.000 0.197 66 M C -0.820 175.396 176.300 -0.140 0.000 1.511 66 M CA 0.788 55.833 55.300 -0.425 0.000 1.688 66 M CB -0.558 31.574 32.600 -0.779 0.000 1.109 66 M HN -0.154 nan 8.290 nan 0.000 0.561 67 D N 0.629 121.032 120.400 0.005 0.000 2.780 67 D HA 0.148 4.788 4.640 -0.001 0.000 0.242 67 D C 0.739 177.068 176.300 0.050 0.000 1.135 67 D CA -0.437 53.570 54.000 0.012 0.000 0.859 67 D CB 2.166 42.974 40.800 0.013 0.000 1.530 67 D HN 0.153 nan 8.370 nan 0.000 0.493 68 V N 3.728 123.663 119.914 0.034 0.000 2.231 68 V HA -0.251 3.868 4.120 -0.001 0.000 0.250 68 V C 2.372 178.494 176.094 0.046 0.000 1.058 68 V CA 1.694 64.020 62.300 0.042 0.000 1.022 68 V CB -0.422 31.418 31.823 0.028 0.000 0.640 68 V HN 0.658 nan 8.190 nan 0.000 0.445 69 E N 0.118 120.339 120.200 0.035 0.000 2.070 69 E HA -0.256 4.093 4.350 -0.001 0.000 0.197 69 E C 2.292 178.918 176.600 0.042 0.000 1.004 69 E CA 1.574 57.994 56.400 0.033 0.000 0.805 69 E CB -0.294 29.420 29.700 0.023 0.000 0.744 69 E HN 0.615 nan 8.360 nan 0.000 0.451 70 K N 0.429 120.861 120.400 0.053 0.000 2.057 70 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 70 K C 2.404 179.051 176.600 0.079 0.000 1.049 70 K CA 0.865 57.192 56.287 0.066 0.000 0.931 70 K CB -0.198 32.358 32.500 0.094 0.000 0.714 70 K HN 0.098 nan 8.250 nan 0.000 0.440 71 L N 0.855 122.138 121.223 0.100 0.000 2.093 71 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 71 L C 2.244 179.159 176.870 0.074 0.000 1.085 71 L CA 1.218 56.122 54.840 0.107 0.000 0.755 71 L CB -0.318 41.824 42.059 0.138 0.000 0.904 71 L HN 0.245 nan 8.230 nan 0.000 0.435 72 E N 0.135 120.372 120.200 0.062 0.000 2.077 72 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 72 E C 2.201 178.829 176.600 0.047 0.000 0.989 72 E CA 1.104 57.535 56.400 0.051 0.000 0.800 72 E CB 0.128 29.854 29.700 0.042 0.000 0.746 72 E HN 0.386 nan 8.360 nan 0.000 0.452 73 K N 0.046 120.471 120.400 0.043 0.000 2.057 73 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 73 K C 2.187 178.820 176.600 0.056 0.000 1.050 73 K CA 1.175 57.485 56.287 0.038 0.000 0.935 73 K CB -0.087 32.424 32.500 0.018 0.000 0.715 73 K HN 0.166 nan 8.250 nan 0.000 0.439 74 M N 0.423 120.051 119.600 0.047 0.000 2.086 74 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 74 M C 2.409 178.747 176.300 0.063 0.000 1.067 74 M CA 1.411 56.742 55.300 0.052 0.000 1.116 74 M CB -0.333 32.269 32.600 0.003 0.000 1.348 74 M HN 0.072 nan 8.290 nan 0.000 0.407 75 R N 0.961 121.488 120.500 0.045 0.000 2.091 75 R HA -0.170 4.169 4.340 -0.001 0.000 0.238 75 R C 1.383 177.708 176.300 0.041 0.000 1.136 75 R CA 1.936 58.059 56.100 0.040 0.000 0.959 75 R CB -0.562 29.768 30.300 0.050 0.000 0.856 75 R HN 0.393 nan 8.270 nan 0.000 0.437 76 D N -0.790 119.642 120.400 0.054 0.000 2.117 76 D HA -0.171 4.468 4.640 -0.001 0.000 0.197 76 D C 1.859 178.198 176.300 0.066 0.000 0.987 76 D CA 1.297 55.327 54.000 0.050 0.000 0.829 76 D CB -0.567 40.264 40.800 0.052 0.000 0.961 76 D HN 0.410 nan 8.370 nan 0.000 0.460 77 H N 0.962 120.024 119.070 -0.014 0.000 2.353 77 H HA -0.114 4.441 4.556 -0.001 0.000 0.300 77 H C 1.869 177.180 175.328 -0.028 0.000 1.090 77 H CA 2.010 58.046 56.048 -0.021 0.000 1.327 77 H CB 0.040 29.789 29.762 -0.023 0.000 1.383 77 H HN -0.031 nan 8.280 nan 0.000 0.508 78 E N 0.522 120.676 120.200 -0.077 0.000 2.085 78 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 78 E C 2.339 178.855 176.600 -0.141 0.000 0.994 78 E CA 1.349 57.669 56.400 -0.133 0.000 0.801 78 E CB -0.077 29.597 29.700 -0.043 0.000 0.743 78 E HN 0.439 nan 8.360 nan 0.000 0.453 79 R N 0.064 120.513 120.500 -0.084 0.000 2.081 79 R HA -0.087 4.253 4.340 -0.001 0.000 0.235 79 R C 2.265 178.506 176.300 -0.098 0.000 1.131 79 R CA 1.623 57.678 56.100 -0.074 0.000 0.960 79 R CB -0.237 30.043 30.300 -0.035 0.000 0.856 79 R HN 0.147 nan 8.270 nan 0.000 0.436 80 K N 0.376 120.710 120.400 -0.109 0.000 2.365 80 K HA -0.025 4.294 4.320 -0.001 0.000 0.199 80 K C 0.264 176.774 176.600 -0.150 0.000 1.045 80 K CA 0.611 56.836 56.287 -0.105 0.000 0.962 80 K CB 0.167 32.628 32.500 -0.066 0.000 0.759 80 K HN 0.115 nan 8.250 nan 0.000 0.469 81 E N 0.798 120.865 120.200 -0.222 0.000 2.231 81 E HA 0.071 4.421 4.350 -0.001 0.000 0.277 81 E C 0.217 176.692 176.600 -0.208 0.000 0.999 81 E CA -0.042 56.222 56.400 -0.227 0.000 0.827 81 E CB 1.585 31.098 29.700 -0.312 0.000 1.101 81 E HN 0.124 nan 8.360 nan 0.000 0.393 82 E N 0.698 120.789 120.200 -0.182 0.000 2.158 82 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 82 E C 0.823 177.246 176.600 -0.294 0.000 0.982 82 E CA 0.889 57.173 56.400 -0.193 0.000 0.823 82 E CB 0.235 29.855 29.700 -0.133 0.000 0.766 82 E HN 0.584 nan 8.360 nan 0.000 0.468 83 T N -1.879 112.505 114.554 -0.283 0.000 2.880 83 T HA 0.362 4.711 4.350 -0.001 0.000 0.279 83 T C 0.023 174.458 174.700 -0.442 0.000 0.990 83 T CA -0.820 61.055 62.100 -0.375 0.000 0.938 83 T CB 0.467 69.241 68.868 -0.157 0.000 1.206 83 T HN -0.157 nan 8.240 nan 0.000 0.573 84 F N 1.597 121.500 119.950 -0.078 0.000 2.412 84 F HA 0.431 4.957 4.527 -0.001 0.000 0.348 84 F C 1.596 177.347 175.800 -0.081 0.000 1.102 84 F CA -0.695 57.253 58.000 -0.087 0.000 1.196 84 F CB 0.968 39.919 39.000 -0.081 0.000 1.144 84 F HN 0.787 nan 8.300 nan 0.000 0.541 85 T N 0.773 115.375 114.554 0.079 0.000 2.918 85 T HA 0.461 4.811 4.350 -0.001 0.000 0.283 85 T C -2.775 171.947 174.700 0.038 0.000 1.001 85 T CA -2.637 59.489 62.100 0.043 0.000 1.041 85 T CB 1.359 70.246 68.868 0.033 0.000 1.028 85 T HN 0.165 nan 8.240 nan 0.000 0.511 86 P HA 0.128 nan 4.420 nan 0.000 0.263 86 P C -0.071 177.175 177.300 -0.090 0.000 1.195 86 P CA -0.137 62.947 63.100 -0.025 0.000 0.762 86 P CB 0.279 31.971 31.700 -0.014 0.000 0.799 87 M N 5.746 125.252 119.600 -0.157 0.000 2.283 87 M HA 0.209 4.689 4.480 -0.001 0.000 0.314 87 M C -1.174 174.928 176.300 -0.330 0.000 1.153 87 M CA -2.340 52.777 55.300 -0.304 0.000 1.084 87 M CB -0.078 32.298 32.600 -0.373 0.000 1.468 87 M HN 0.180 nan 8.290 nan 0.000 0.474 88 P HA -0.033 nan 4.420 nan 0.000 0.220 88 P C 0.049 176.916 177.300 -0.721 0.000 1.148 88 P CA 0.808 63.521 63.100 -0.645 0.000 0.803 88 P CB 0.338 31.438 31.700 -1.001 0.000 0.782 89 S N -2.507 112.823 115.700 -0.617 0.000 2.556 89 S HA 0.468 4.938 4.470 -0.001 0.000 0.271 89 S C -2.550 171.982 174.600 -0.114 0.000 1.135 89 S CA -1.521 56.506 58.200 -0.288 0.000 0.858 89 S CB 1.175 64.247 63.200 -0.215 0.000 1.114 89 S HN -0.300 nan 8.310 nan 0.000 0.468 90 P HA 0.129 nan 4.420 nan 0.000 0.230 90 P C -0.699 176.283 177.300 -0.531 0.000 1.158 90 P CA 0.969 63.891 63.100 -0.297 0.000 0.769 90 P CB -0.096 31.400 31.700 -0.339 0.000 0.807 91 Y N -2.399 117.939 120.300 0.063 0.000 2.555 91 Y HA 0.198 4.748 4.550 -0.001 0.000 0.317 91 Y C 1.201 177.142 175.900 0.068 0.000 0.928 91 Y CA -1.084 57.045 58.100 0.049 0.000 1.116 91 Y CB -0.736 37.762 38.460 0.063 0.000 1.169 91 Y HN -0.009 nan 8.280 nan 0.000 0.627 92 Y N -2.068 118.250 120.300 0.031 0.000 2.293 92 Y HA -0.172 4.377 4.550 -0.001 0.000 0.291 92 Y C 1.756 177.768 175.900 0.186 0.000 1.137 92 Y CA 1.127 59.227 58.100 -0.000 0.000 1.202 92 Y CB -0.188 38.090 38.460 -0.303 0.000 0.990 92 Y HN 0.162 nan 8.280 nan 0.000 0.537 93 M N 0.861 120.106 119.600 -0.593 0.000 2.132 93 M HA -0.106 4.373 4.480 -0.001 0.000 0.263 93 M C 1.757 178.000 176.300 -0.095 0.000 1.065 93 M CA 1.592 56.655 55.300 -0.395 0.000 1.122 93 M CB -0.853 31.460 32.600 -0.480 0.000 1.365 93 M HN 0.393 nan 8.290 nan 0.000 0.411 94 E N 0.365 120.565 120.200 0.001 0.000 2.046 94 E HA -0.105 4.245 4.350 -0.001 0.000 0.190 94 E C 1.989 178.659 176.600 0.117 0.000 0.982 94 E CA 0.908 57.349 56.400 0.067 0.000 0.800 94 E CB -0.384 29.388 29.700 0.120 0.000 0.756 94 E HN 0.189 nan 8.360 nan 0.000 0.449 95 L N 0.631 121.980 121.223 0.211 0.000 2.083 95 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 95 L C 2.183 179.168 176.870 0.192 0.000 1.083 95 L CA 1.763 56.746 54.840 0.239 0.000 0.752 95 L CB -0.950 41.362 42.059 0.421 0.000 0.899 95 L HN 0.160 nan 8.230 nan 0.000 0.433 96 T N -0.913 113.786 114.554 0.242 0.000 2.737 96 T HA -0.190 4.159 4.350 -0.001 0.000 0.265 96 T C 1.953 176.694 174.700 0.068 0.000 1.038 96 T CA 1.156 63.356 62.100 0.166 0.000 1.144 96 T CB -0.100 68.904 68.868 0.227 0.000 0.866 96 T HN 0.197 nan 8.240 nan 0.000 0.434 97 K N 1.232 121.655 120.400 0.038 0.000 2.009 97 K HA -0.055 4.264 4.320 -0.001 0.000 0.210 97 K C 2.313 178.911 176.600 -0.003 0.000 1.049 97 K CA 1.379 57.660 56.287 -0.011 0.000 0.929 97 K CB -0.609 31.867 32.500 -0.040 0.000 0.714 97 K HN 0.334 nan 8.250 nan 0.000 0.440 98 L N 0.819 122.069 121.223 0.046 0.000 2.046 98 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 98 L C 2.536 179.467 176.870 0.102 0.000 1.077 98 L CA 0.541 55.444 54.840 0.105 0.000 0.747 98 L CB -0.352 41.791 42.059 0.140 0.000 0.896 98 L HN 0.138 nan 8.230 nan 0.000 0.432 99 L N -0.672 120.589 121.223 0.063 0.000 2.141 99 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 99 L C 2.252 179.128 176.870 0.010 0.000 1.094 99 L CA 1.635 56.497 54.840 0.037 0.000 0.763 99 L CB -0.613 41.446 42.059 -0.001 0.000 0.908 99 L HN 0.179 nan 8.230 nan 0.000 0.437 100 L N -1.301 119.915 121.223 -0.011 0.000 2.270 100 L HA -0.074 4.265 4.340 -0.001 0.000 0.210 100 L C 1.708 178.537 176.870 -0.069 0.000 1.104 100 L CA 0.471 55.293 54.840 -0.031 0.000 0.804 100 L CB -0.375 41.669 42.059 -0.025 0.000 0.937 100 L HN 0.272 nan 8.230 nan 0.000 0.450 101 N N -1.258 117.365 118.700 -0.128 0.000 2.416 101 N HA -0.071 4.668 4.740 -0.001 0.000 0.177 101 N C 1.425 176.681 175.510 -0.424 0.000 1.036 101 N CA 0.848 53.724 53.050 -0.290 0.000 0.901 101 N CB 0.130 38.375 38.487 -0.404 0.000 0.976 101 N HN 0.295 nan 8.380 nan 0.000 0.444 102 H N -2.100 116.970 119.070 -0.001 0.000 3.360 102 H HA 0.529 5.083 4.556 -0.002 0.000 0.262 102 H C -0.063 175.263 175.328 -0.003 0.000 1.149 102 H CA 0.231 56.280 56.048 0.001 0.000 1.181 102 H CB 1.030 30.796 29.762 0.007 0.000 1.564 102 H HN 0.106 nan 8.280 nan 0.000 0.565 103 A N 0.830 123.698 122.820 0.080 0.000 2.602 103 A HA 0.176 4.495 4.320 -0.001 0.000 0.238 103 A C 1.538 179.126 177.584 0.007 0.000 0.863 103 A CA 0.330 52.391 52.037 0.040 0.000 1.148 103 A CB -0.249 18.772 19.000 0.036 0.000 1.227 103 A HN 0.178 nan 8.150 nan 0.000 0.460 104 S N 1.040 116.738 115.700 -0.003 0.000 2.400 104 S HA -0.207 4.262 4.470 -0.001 0.000 0.232 104 S C 1.329 175.921 174.600 -0.013 0.000 1.025 104 S CA 1.429 59.621 58.200 -0.015 0.000 0.993 104 S CB -0.551 62.636 63.200 -0.020 0.000 0.808 104 S HN 0.703 nan 8.310 nan 0.000 0.478 105 D N 1.191 121.587 120.400 -0.006 0.000 2.378 105 D HA -0.073 4.566 4.640 -0.001 0.000 0.227 105 D C 0.926 177.220 176.300 -0.010 0.000 1.012 105 D CA 0.557 54.553 54.000 -0.007 0.000 0.905 105 D CB -0.694 40.105 40.800 -0.001 0.000 0.895 105 D HN 0.673 nan 8.370 nan 0.000 0.532 106 N N -0.342 118.350 118.700 -0.014 0.000 2.197 106 N HA 0.100 4.839 4.740 -0.001 0.000 0.201 106 N C -0.171 175.317 175.510 -0.035 0.000 1.148 106 N CA -0.360 52.677 53.050 -0.022 0.000 0.883 106 N CB 1.034 39.510 38.487 -0.020 0.000 1.012 106 N HN 0.029 nan 8.380 nan 0.000 0.507 107 I N 2.606 123.155 120.570 -0.036 0.000 2.321 107 I HA 0.340 4.509 4.170 -0.001 0.000 0.291 107 I C -2.366 173.728 176.117 -0.037 0.000 0.998 107 I CA -2.646 58.625 61.300 -0.049 0.000 1.227 107 I CB 0.722 38.691 38.000 -0.052 0.000 1.368 107 I HN -0.306 nan 8.210 nan 0.000 0.466 108 P HA 0.097 nan 4.420 nan 0.000 0.268 108 P C -0.275 177.012 177.300 -0.021 0.000 1.204 108 P CA -0.200 62.883 63.100 -0.028 0.000 0.768 108 P CB 0.291 31.973 31.700 -0.031 0.000 0.842 109 K N 1.775 122.167 120.400 -0.013 0.000 3.156 109 K HA -0.276 4.043 4.320 -0.001 0.000 0.266 109 K C 1.117 177.715 176.600 -0.003 0.000 0.966 109 K CA 0.325 56.609 56.287 -0.005 0.000 0.719 109 K CB -1.705 30.795 32.500 -0.000 0.000 1.333 109 K HN 0.530 nan 8.250 nan 0.000 0.468 110 A N 0.942 123.757 122.820 -0.008 0.000 1.927 110 A HA -0.283 4.036 4.320 -0.001 0.000 0.220 110 A C 1.835 179.421 177.584 0.003 0.000 1.185 110 A CA 2.066 54.098 52.037 -0.007 0.000 0.639 110 A CB -0.128 18.865 19.000 -0.013 0.000 0.820 110 A HN 0.530 nan 8.150 nan 0.000 0.451 111 D N -0.639 119.763 120.400 0.003 0.000 2.117 111 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 111 D C 1.910 178.221 176.300 0.018 0.000 0.987 111 D CA 1.571 55.576 54.000 0.008 0.000 0.829 111 D CB -0.313 40.490 40.800 0.006 0.000 0.961 111 D HN 0.680 nan 8.370 nan 0.000 0.460 112 E N 0.133 120.345 120.200 0.019 0.000 2.106 112 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 112 E C 2.229 178.854 176.600 0.043 0.000 0.984 112 E CA 0.285 56.702 56.400 0.029 0.000 0.806 112 E CB 0.183 29.898 29.700 0.024 0.000 0.750 112 E HN 0.221 nan 8.360 nan 0.000 0.458 113 I N 0.910 121.503 120.570 0.040 0.000 2.252 113 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 113 I C 2.517 178.682 176.117 0.079 0.000 1.102 113 I CA 1.262 62.599 61.300 0.061 0.000 1.385 113 I CB -0.946 37.076 38.000 0.037 0.000 1.064 113 I HN 0.117 nan 8.210 nan 0.000 0.414 114 R N 0.654 121.186 120.500 0.053 0.000 2.091 114 R HA -0.170 4.170 4.340 -0.001 0.000 0.238 114 R C 2.260 178.597 176.300 0.062 0.000 1.136 114 R CA 2.190 58.320 56.100 0.050 0.000 0.959 114 R CB -0.155 30.158 30.300 0.021 0.000 0.856 114 R HN 0.279 nan 8.270 nan 0.000 0.437 115 T N 1.269 115.857 114.554 0.057 0.000 2.777 115 T HA -0.085 4.265 4.350 -0.001 0.000 0.266 115 T C 1.656 176.408 174.700 0.086 0.000 1.040 115 T CA 1.001 63.138 62.100 0.062 0.000 1.141 115 T CB -0.079 68.817 68.868 0.048 0.000 0.868 115 T HN 0.062 nan 8.240 nan 0.000 0.444 116 L N 0.841 122.120 121.223 0.094 0.000 2.056 116 L HA -0.013 4.326 4.340 -0.001 0.000 0.207 116 L C 2.599 179.563 176.870 0.157 0.000 1.078 116 L CA 1.175 56.082 54.840 0.112 0.000 0.749 116 L CB -1.023 41.099 42.059 0.105 0.000 0.901 116 L HN 0.125 nan 8.230 nan 0.000 0.433 117 V N -0.333 119.695 119.914 0.189 0.000 2.343 117 V HA -0.299 3.821 4.120 -0.001 0.000 0.247 117 V C 2.587 178.851 176.094 0.283 0.000 1.051 117 V CA 1.772 64.239 62.300 0.279 0.000 1.036 117 V CB -0.595 31.402 31.823 0.289 0.000 0.654 117 V HN 0.496 nan 8.190 nan 0.000 0.451 118 K N 0.224 120.736 120.400 0.188 0.000 2.057 118 K HA -0.270 4.049 4.320 -0.001 0.000 0.207 118 K C 1.916 178.662 176.600 0.243 0.000 1.049 118 K CA 2.156 58.551 56.287 0.179 0.000 0.931 118 K CB -0.279 32.277 32.500 0.094 0.000 0.714 118 K HN 0.487 nan 8.250 nan 0.000 0.440 119 D N 0.198 120.708 120.400 0.183 0.000 2.178 119 D HA -0.171 4.468 4.640 -0.001 0.000 0.202 119 D C 1.916 178.321 176.300 0.174 0.000 0.974 119 D CA 0.907 55.001 54.000 0.157 0.000 0.841 119 D CB 0.048 40.913 40.800 0.108 0.000 0.953 119 D HN 0.173 nan 8.370 nan 0.000 0.478 120 M N -0.393 119.332 119.600 0.209 0.000 2.132 120 M HA -0.057 4.423 4.480 -0.001 0.000 0.263 120 M C 1.859 178.323 176.300 0.273 0.000 1.065 120 M CA 1.309 56.723 55.300 0.190 0.000 1.122 120 M CB -0.779 31.922 32.600 0.169 0.000 1.365 120 M HN 0.359 nan 8.290 nan 0.000 0.411 121 W N 1.134 122.551 121.300 0.196 0.000 2.379 121 W HA -0.197 4.463 4.660 0.000 0.000 0.307 121 W C 1.182 177.762 176.519 0.102 0.000 1.200 121 W CA 1.931 59.377 57.345 0.169 0.000 1.297 121 W CB -0.641 28.886 29.460 0.111 0.000 1.140 121 W HN 0.251 nan 8.180 nan 0.000 0.507 122 D N 0.117 120.690 120.400 0.288 0.000 2.144 122 D HA -0.154 4.486 4.640 -0.001 0.000 0.199 122 D C 2.165 178.480 176.300 0.025 0.000 0.984 122 D CA 2.320 56.407 54.000 0.145 0.000 0.834 122 D CB -0.719 40.188 40.800 0.180 0.000 0.955 122 D HN 0.105 nan 8.370 nan 0.000 0.465 123 T N 1.177 115.761 114.554 0.049 0.000 2.777 123 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 123 T C 1.933 176.632 174.700 -0.001 0.000 1.040 123 T CA 0.845 62.957 62.100 0.021 0.000 1.141 123 T CB 0.077 68.965 68.868 0.033 0.000 0.868 123 T HN 0.178 nan 8.240 nan 0.000 0.444 124 R N 0.545 121.043 120.500 -0.004 0.000 2.090 124 R HA 0.181 4.520 4.340 -0.001 0.000 0.228 124 R C 2.445 178.727 176.300 -0.030 0.000 1.110 124 R CA 0.820 56.951 56.100 0.051 0.000 0.973 124 R CB -0.665 29.657 30.300 0.035 0.000 0.869 124 R HN 0.382 nan 8.270 nan 0.000 0.440 125 I N 1.084 121.487 120.570 -0.279 0.000 2.546 125 I HA -0.150 4.019 4.170 -0.001 0.000 0.255 125 I C 2.201 178.247 176.117 -0.119 0.000 1.163 125 I CA 0.749 61.865 61.300 -0.307 0.000 1.457 125 I CB -0.037 37.648 38.000 -0.525 0.000 1.092 125 I HN 0.103 nan 8.210 nan 0.000 0.434 126 A N 0.624 123.399 122.820 -0.075 0.000 1.898 126 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 126 A C 2.378 179.950 177.584 -0.020 0.000 1.181 126 A CA 1.713 53.729 52.037 -0.036 0.000 0.620 126 A CB -0.539 18.447 19.000 -0.023 0.000 0.819 126 A HN 0.408 nan 8.150 nan 0.000 0.442 127 K N -0.373 120.020 120.400 -0.012 0.000 2.097 127 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 127 K C 1.911 178.529 176.600 0.030 0.000 1.049 127 K CA 1.194 57.452 56.287 -0.047 0.000 0.933 127 K CB -0.253 32.163 32.500 -0.140 0.000 0.717 127 K HN 0.485 nan 8.250 nan 0.000 0.442 128 L N 0.638 121.961 121.223 0.166 0.000 2.046 128 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 128 L C 2.434 179.350 176.870 0.076 0.000 1.077 128 L CA 1.328 56.294 54.840 0.209 0.000 0.747 128 L CB -0.147 41.946 42.059 0.057 0.000 0.896 128 L HN 0.228 nan 8.230 nan 0.000 0.432 129 R N -1.225 119.289 120.500 0.025 0.000 2.081 129 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 129 R C 2.100 178.422 176.300 0.037 0.000 1.131 129 R CA 1.370 57.484 56.100 0.023 0.000 0.960 129 R CB -0.430 29.868 30.300 -0.003 0.000 0.856 129 R HN 0.226 nan 8.270 nan 0.000 0.436 130 V N 0.168 120.092 119.914 0.018 0.000 2.261 130 V HA -0.278 3.841 4.120 -0.001 0.000 0.246 130 V C 2.370 178.480 176.094 0.026 0.000 1.047 130 V CA 2.183 64.489 62.300 0.011 0.000 1.015 130 V CB -0.547 31.263 31.823 -0.021 0.000 0.642 130 V HN 0.383 nan 8.190 nan 0.000 0.446 131 S N -0.173 115.540 115.700 0.021 0.000 2.368 131 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 131 S C 2.090 176.754 174.600 0.105 0.000 1.030 131 S CA 1.691 59.917 58.200 0.043 0.000 0.999 131 S CB -0.338 62.880 63.200 0.031 0.000 0.844 131 S HN 0.610 nan 8.310 nan 0.000 0.459 132 A N 0.877 123.752 122.820 0.093 0.000 1.930 132 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 132 A C 1.971 179.658 177.584 0.172 0.000 1.175 132 A CA 1.881 53.984 52.037 0.110 0.000 0.627 132 A CB -1.027 18.024 19.000 0.085 0.000 0.815 132 A HN 0.614 nan 8.150 nan 0.000 0.443 133 D N 0.121 120.597 120.400 0.126 0.000 2.117 133 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 133 D C 2.405 178.770 176.300 0.109 0.000 0.987 133 D CA 2.014 56.081 54.000 0.112 0.000 0.829 133 D CB -0.104 40.741 40.800 0.075 0.000 0.961 133 D HN 0.483 nan 8.370 nan 0.000 0.460 134 S N -0.927 114.833 115.700 0.100 0.000 2.406 134 S HA -0.138 4.331 4.470 -0.001 0.000 0.228 134 S C 2.162 176.820 174.600 0.096 0.000 1.020 134 S CA 0.430 58.675 58.200 0.075 0.000 0.965 134 S CB -0.949 62.282 63.200 0.051 0.000 0.798 134 S HN 0.345 nan 8.310 nan 0.000 0.488 135 F N 2.513 122.469 119.950 0.011 0.000 2.102 135 F HA -0.058 4.468 4.527 -0.001 0.000 0.298 135 F C 2.213 178.024 175.800 0.018 0.000 1.105 135 F CA 1.569 59.576 58.000 0.011 0.000 1.239 135 F CB -0.405 38.600 39.000 0.010 0.000 0.991 135 F HN 0.075 nan 8.300 nan 0.000 0.474 136 V N 0.616 120.676 119.914 0.244 0.000 2.307 136 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 136 V C 2.438 178.551 176.094 0.031 0.000 1.045 136 V CA 2.168 64.554 62.300 0.144 0.000 1.024 136 V CB -0.648 31.276 31.823 0.168 0.000 0.651 136 V HN 0.246 nan 8.190 nan 0.000 0.449 137 R N -0.239 120.279 120.500 0.031 0.000 2.120 137 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 137 R C 2.168 178.451 176.300 -0.030 0.000 1.123 137 R CA 1.307 57.411 56.100 0.006 0.000 0.975 137 R CB -0.203 30.106 30.300 0.015 0.000 0.866 137 R HN 0.606 nan 8.270 nan 0.000 0.446 138 Q N 0.309 120.069 119.800 -0.066 0.000 2.403 138 Q HA 0.005 4.344 4.340 -0.001 0.000 0.203 138 Q C -0.350 175.565 176.000 -0.142 0.000 0.932 138 Q CA 0.016 55.760 55.803 -0.097 0.000 0.945 138 Q CB 0.583 29.254 28.738 -0.112 0.000 1.045 138 Q HN 0.276 nan 8.270 nan 0.000 0.511 139 Q N 0.762 120.469 119.800 -0.155 0.000 2.451 139 Q HA -0.204 4.135 4.340 -0.001 0.000 0.305 139 Q C -0.969 174.880 176.000 -0.252 0.000 1.345 139 Q CA 0.566 56.277 55.803 -0.154 0.000 0.854 139 Q CB -1.544 27.150 28.738 -0.073 0.000 1.162 139 Q HN 0.500 nan 8.270 nan 0.000 0.440 140 E N -0.548 119.324 120.200 -0.547 0.000 2.392 140 E HA 0.322 4.671 4.350 -0.001 0.000 0.259 140 E C 0.699 177.020 176.600 -0.465 0.000 1.108 140 E CA 0.483 56.509 56.400 -0.623 0.000 0.916 140 E CB 0.617 29.715 29.700 -1.003 0.000 0.989 140 E HN 0.422 nan 8.360 nan 0.000 0.432 141 A N 2.119 124.872 122.820 -0.111 0.000 2.508 141 A HA 0.063 4.382 4.320 -0.001 0.000 0.257 141 A C -0.102 177.664 177.584 0.303 0.000 1.226 141 A CA 0.075 52.185 52.037 0.122 0.000 0.947 141 A CB 0.246 19.309 19.000 0.105 0.000 1.079 141 A HN 0.628 nan 8.150 nan 0.000 0.531 142 H N -0.946 118.278 119.070 0.256 0.000 3.094 142 H HA 0.615 5.170 4.556 -0.001 0.000 0.335 142 H C -1.953 173.625 175.328 0.416 0.000 1.254 142 H CA 0.284 56.504 56.048 0.287 0.000 1.240 142 H CB 1.405 31.243 29.762 0.126 0.000 1.936 142 H HN 0.376 nan 8.280 nan 0.000 0.536 143 A N 3.704 126.132 122.820 -0.653 0.000 2.572 143 A HA 0.529 4.848 4.320 -0.001 0.000 0.295 143 A C -1.388 175.858 177.584 -0.565 0.000 1.072 143 A CA -0.875 50.920 52.037 -0.403 0.000 0.691 143 A CB 2.194 21.159 19.000 -0.059 0.000 1.291 143 A HN 0.618 nan 8.150 nan 0.000 0.404 144 K N 0.890 121.156 120.400 -0.222 0.000 2.182 144 K HA 0.735 5.054 4.320 -0.001 0.000 0.262 144 K C -0.903 175.688 176.600 -0.015 0.000 0.957 144 K CA -0.567 55.680 56.287 -0.066 0.000 0.842 144 K CB 0.836 33.370 32.500 0.056 0.000 1.099 144 K HN 0.766 nan 8.250 nan 0.000 0.438 145 L N 1.399 122.617 121.223 -0.007 0.000 2.669 145 L HA 0.430 4.769 4.340 -0.001 0.000 0.273 145 L C -0.263 176.613 176.870 0.011 0.000 1.441 145 L CA -0.798 54.063 54.840 0.035 0.000 0.745 145 L CB 1.011 43.050 42.059 -0.033 0.000 1.044 145 L HN 0.506 nan 8.230 nan 0.000 0.523 146 D N 0.970 121.391 120.400 0.036 0.000 2.203 146 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 146 D C 0.897 177.196 176.300 -0.001 0.000 0.997 146 D CA 1.508 55.519 54.000 0.018 0.000 0.863 146 D CB 0.184 41.002 40.800 0.031 0.000 0.928 146 D HN 0.602 nan 8.370 nan 0.000 0.458 147 N N -0.109 118.603 118.700 0.021 0.000 2.204 147 N HA 0.044 4.784 4.740 -0.001 0.000 0.219 147 N C 0.074 175.523 175.510 -0.101 0.000 1.151 147 N CA -0.272 52.771 53.050 -0.012 0.000 0.867 147 N CB 0.969 39.484 38.487 0.047 0.000 1.043 147 N HN 0.119 nan 8.380 nan 0.000 0.516 148 L N 2.085 123.178 121.223 -0.217 0.000 2.397 148 L HA 0.164 4.503 4.340 -0.001 0.000 0.271 148 L C 0.986 177.726 176.870 -0.217 0.000 1.148 148 L CA 0.067 54.679 54.840 -0.380 0.000 0.825 148 L CB 0.754 42.480 42.059 -0.556 0.000 1.117 148 L HN 0.125 nan 8.230 nan 0.000 0.456 149 T N 1.224 115.678 114.554 -0.167 0.000 2.874 149 T HA 0.232 4.581 4.350 -0.001 0.000 0.281 149 T C 1.089 175.705 174.700 -0.140 0.000 0.994 149 T CA -0.642 61.371 62.100 -0.144 0.000 1.015 149 T CB 0.756 69.581 68.868 -0.072 0.000 1.028 149 T HN 0.530 nan 8.240 nan 0.000 0.523 150 L N 0.863 121.988 121.223 -0.164 0.000 2.042 150 L HA 0.008 4.347 4.340 -0.001 0.000 0.210 150 L C 2.458 179.327 176.870 -0.002 0.000 1.076 150 L CA 2.083 56.880 54.840 -0.072 0.000 0.749 150 L CB -1.243 40.799 42.059 -0.028 0.000 0.893 150 L HN 0.873 nan 8.230 nan 0.000 0.432 151 M N -0.370 119.248 119.600 0.029 0.000 2.159 151 M HA -0.193 4.286 4.480 -0.001 0.000 0.263 151 M C 2.038 178.441 176.300 0.171 0.000 1.063 151 M CA 1.758 57.127 55.300 0.114 0.000 1.110 151 M CB -0.393 32.279 32.600 0.119 0.000 1.374 151 M HN 0.395 nan 8.290 nan 0.000 0.411 152 E N -0.425 119.824 120.200 0.080 0.000 2.072 152 E HA -0.128 4.221 4.350 -0.001 0.000 0.190 152 E C 2.063 178.585 176.600 -0.129 0.000 0.982 152 E CA 1.565 57.906 56.400 -0.098 0.000 0.803 152 E CB -0.242 29.297 29.700 -0.268 0.000 0.755 152 E HN 0.538 nan 8.360 nan 0.000 0.453 153 I N 1.400 121.899 120.570 -0.119 0.000 2.179 153 I HA -0.276 3.894 4.170 -0.001 0.000 0.242 153 I C 2.332 178.423 176.117 -0.043 0.000 1.088 153 I CA 1.118 62.352 61.300 -0.110 0.000 1.357 153 I CB -0.207 37.731 38.000 -0.104 0.000 1.051 153 I HN 0.088 nan 8.210 nan 0.000 0.409 154 N N 0.141 118.841 118.700 -0.001 0.000 2.244 154 N HA -0.156 4.583 4.740 -0.001 0.000 0.183 154 N C 1.672 177.213 175.510 0.052 0.000 1.016 154 N CA 1.633 54.700 53.050 0.028 0.000 0.866 154 N CB 0.005 38.520 38.487 0.046 0.000 0.980 154 N HN 0.177 nan 8.380 nan 0.000 0.430 155 T N -1.530 113.073 114.554 0.082 0.000 2.788 155 T HA -0.017 4.332 4.350 -0.001 0.000 0.268 155 T C 1.572 176.313 174.700 0.069 0.000 1.044 155 T CA 1.379 63.547 62.100 0.113 0.000 1.139 155 T CB -0.160 68.858 68.868 0.250 0.000 0.867 155 T HN 0.159 nan 8.240 nan 0.000 0.454 156 S N -0.047 115.672 115.700 0.031 0.000 2.512 156 S HA 0.264 4.734 4.470 -0.001 0.000 0.216 156 S C 2.256 176.909 174.600 0.088 0.000 1.006 156 S CA 0.168 58.392 58.200 0.041 0.000 0.915 156 S CB 0.108 63.299 63.200 -0.015 0.000 0.824 156 S HN 0.553 nan 8.310 nan 0.000 0.497 157 G N 2.513 111.336 108.800 0.038 0.000 2.553 157 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 157 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 157 G C 1.391 176.310 174.900 0.033 0.000 1.195 157 G CA 1.870 46.980 45.100 0.017 0.000 0.779 157 G HN 0.485 nan 8.290 nan 0.000 0.577 158 T N 0.528 115.115 114.554 0.055 0.000 2.833 158 T HA -0.088 4.261 4.350 -0.001 0.000 0.269 158 T C 1.912 176.651 174.700 0.064 0.000 1.054 158 T CA 1.112 63.238 62.100 0.043 0.000 1.135 158 T CB -0.235 68.664 68.868 0.053 0.000 0.869 158 T HN 0.267 nan 8.240 nan 0.000 0.466 159 F N 1.735 121.674 119.950 -0.018 0.000 2.113 159 F HA 0.021 4.547 4.527 -0.001 0.000 0.297 159 F C 1.877 177.664 175.800 -0.022 0.000 1.103 159 F CA 1.113 59.108 58.000 -0.008 0.000 1.248 159 F CB -0.410 38.591 39.000 0.003 0.000 0.999 159 F HN 0.029 nan 8.300 nan 0.000 0.475 160 L N -0.099 121.162 121.223 0.064 0.000 2.046 160 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 160 L C 2.591 179.375 176.870 -0.144 0.000 1.077 160 L CA 1.852 56.657 54.840 -0.058 0.000 0.747 160 L CB -1.362 40.690 42.059 -0.010 0.000 0.896 160 L HN 0.332 nan 8.230 nan 0.000 0.432 161 T N -3.494 110.989 114.554 -0.118 0.000 2.857 161 T HA -0.172 4.177 4.350 -0.001 0.000 0.266 161 T C 1.784 176.375 174.700 -0.182 0.000 1.048 161 T CA 0.781 62.806 62.100 -0.126 0.000 1.139 161 T CB -0.229 68.584 68.868 -0.093 0.000 0.874 161 T HN 0.347 nan 8.240 nan 0.000 0.455 162 Q N 1.041 120.703 119.800 -0.231 0.000 2.079 162 Q HA 0.075 4.415 4.340 -0.001 0.000 0.200 162 Q C 2.866 178.573 176.000 -0.488 0.000 0.974 162 Q CA 1.386 56.971 55.803 -0.364 0.000 0.840 162 Q CB -0.456 28.111 28.738 -0.284 0.000 0.898 162 Q HN 0.712 nan 8.270 nan 0.000 0.430 163 A N 1.223 123.813 122.820 -0.383 0.000 1.877 163 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 163 A C 2.102 179.623 177.584 -0.105 0.000 1.186 163 A CA 1.165 53.049 52.037 -0.255 0.000 0.620 163 A CB -0.734 18.036 19.000 -0.384 0.000 0.822 163 A HN 0.276 nan 8.150 nan 0.000 0.443 164 L N -0.369 120.801 121.223 -0.088 0.000 2.093 164 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 164 L C 2.241 179.130 176.870 0.032 0.000 1.085 164 L CA 1.077 55.934 54.840 0.027 0.000 0.755 164 L CB -0.715 41.375 42.059 0.051 0.000 0.904 164 L HN 0.371 nan 8.230 nan 0.000 0.435 165 N N -0.713 117.938 118.700 -0.081 0.000 2.120 165 N HA -0.176 4.564 4.740 -0.001 0.000 0.188 165 N C 1.829 177.357 175.510 0.031 0.000 1.024 165 N CA 1.180 54.196 53.050 -0.056 0.000 0.852 165 N CB -0.400 37.978 38.487 -0.181 0.000 1.003 165 N HN 0.375 nan 8.380 nan 0.000 0.424 166 H N 0.470 119.558 119.070 0.030 0.000 2.353 166 H HA 0.071 4.626 4.556 -0.001 0.000 0.300 166 H C 2.119 177.469 175.328 0.036 0.000 1.090 166 H CA 0.875 56.935 56.048 0.021 0.000 1.327 166 H CB -0.240 29.513 29.762 -0.016 0.000 1.383 166 H HN 0.248 nan 8.280 nan 0.000 0.508 167 M N -0.625 119.076 119.600 0.169 0.000 2.117 167 M HA -0.195 4.284 4.480 -0.001 0.000 0.262 167 M C 2.252 178.619 176.300 0.111 0.000 1.065 167 M CA 1.422 56.793 55.300 0.117 0.000 1.114 167 M CB -0.393 32.272 32.600 0.109 0.000 1.361 167 M HN 0.154 nan 8.290 nan 0.000 0.408 168 Y N 1.399 121.722 120.300 0.038 0.000 2.207 168 Y HA -0.244 4.306 4.550 -0.001 0.000 0.287 168 Y C 2.104 178.021 175.900 0.028 0.000 1.156 168 Y CA 1.739 59.856 58.100 0.029 0.000 1.182 168 Y CB -0.129 38.345 38.460 0.024 0.000 0.979 168 Y HN 0.082 nan 8.280 nan 0.000 0.521 169 K N -0.246 120.180 120.400 0.043 0.000 2.097 169 K HA -0.111 4.208 4.320 -0.001 0.000 0.205 169 K C 2.045 178.604 176.600 -0.068 0.000 1.050 169 K CA 1.477 57.748 56.287 -0.026 0.000 0.938 169 K CB -0.264 32.284 32.500 0.080 0.000 0.718 169 K HN 0.358 nan 8.250 nan 0.000 0.442 170 L N 0.422 121.630 121.223 -0.026 0.000 2.141 170 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 170 L C 2.500 179.327 176.870 -0.071 0.000 1.094 170 L CA 0.918 55.738 54.840 -0.034 0.000 0.763 170 L CB -0.204 41.852 42.059 -0.005 0.000 0.908 170 L HN 0.128 nan 8.230 nan 0.000 0.437 171 R N 0.020 120.454 120.500 -0.110 0.000 2.313 171 R HA -0.061 4.279 4.340 -0.001 0.000 0.199 171 R C 1.129 177.309 176.300 -0.201 0.000 0.958 171 R CA 1.322 57.342 56.100 -0.133 0.000 1.047 171 R CB 0.128 30.360 30.300 -0.114 0.000 0.955 171 R HN 0.366 nan 8.270 nan 0.000 0.481 172 T N -2.728 111.673 114.554 -0.255 0.000 3.209 172 T HA 0.047 4.396 4.350 -0.001 0.000 0.295 172 T C 0.522 175.134 174.700 -0.147 0.000 0.977 172 T CA -0.385 61.564 62.100 -0.252 0.000 0.922 172 T CB -0.043 68.551 68.868 -0.457 0.000 1.152 172 T HN 0.230 nan 8.240 nan 0.000 0.527 173 N N 1.386 120.023 118.700 -0.105 0.000 2.515 173 N HA 0.088 4.827 4.740 -0.001 0.000 0.185 173 N C 1.278 176.760 175.510 -0.047 0.000 1.109 173 N CA 0.237 53.250 53.050 -0.062 0.000 0.903 173 N CB -0.370 38.090 38.487 -0.045 0.000 0.969 173 N HN 0.449 nan 8.380 nan 0.000 0.450 174 L N -0.686 120.506 121.223 -0.051 0.000 2.276 174 L HA 0.101 4.440 4.340 -0.001 0.000 0.194 174 L C 0.791 177.642 176.870 -0.033 0.000 1.099 174 L CA 0.280 55.098 54.840 -0.037 0.000 0.800 174 L CB -0.455 41.583 42.059 -0.035 0.000 0.994 174 L HN 0.051 nan 8.230 nan 0.000 0.475 175 Q N 0.000 119.777 119.800 -0.039 0.000 2.315 175 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 175 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 175 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 175 Q HN 0.000 nan 8.270 nan 0.000 0.481