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 1ptj_1_C DATA FIRST_RESID 30 DATA SEQUENCE SVKAGSAEDA AFIMKNASKV IIVPGYGMAV AQAQHALREM ADVLKKEGVE DATA SEQUENCE VSYAIHPVAG RMPGHMNVLL AEANVPYDEV FELEEINSSF QTADVAFVIG DATA SEQUENCE ANDVTNPAAK TDPSSPIYGM PILDVEKAGT VLFIKRSMAS GYAGVENELF DATA SEQUENCE FRNNTMMLFG DAKKMTEQIV QAMN 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.566 174.600 -0.057 0.000 1.055 30 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 30 S CB 0.000 63.114 63.200 -0.143 0.000 0.593 31 V N 1.704 121.686 119.914 0.112 0.000 3.346 31 V HA -0.135 3.983 4.120 -0.004 0.000 0.477 31 V C -0.041 176.113 176.094 0.101 0.000 0.682 31 V CA 1.164 63.546 62.300 0.136 0.000 2.016 31 V CB -0.902 30.961 31.823 0.066 0.000 2.468 31 V HN 0.937 nan 8.190 nan 0.000 0.500 32 K N 4.994 125.458 120.400 0.106 0.000 2.118 32 K HA 0.844 5.161 4.320 -0.004 0.000 0.267 32 K C 0.475 177.128 176.600 0.089 0.000 0.991 32 K CA 0.095 56.434 56.287 0.086 0.000 0.916 32 K CB 1.928 34.476 32.500 0.081 0.000 1.041 32 K HN 1.142 nan 8.250 nan 0.000 0.455 33 A N 2.162 125.041 122.820 0.098 0.000 3.179 33 A HA 0.865 5.183 4.320 -0.004 0.000 0.213 33 A C 0.165 177.801 177.584 0.087 0.000 1.752 33 A CA -0.221 51.889 52.037 0.123 0.000 0.857 33 A CB 0.143 19.231 19.000 0.147 0.000 1.798 33 A HN 1.011 nan 8.150 nan 0.000 0.606 34 G N -2.077 106.783 108.800 0.099 0.000 2.301 34 G HA2 0.568 4.526 3.960 -0.004 0.000 0.290 34 G HA3 0.568 4.526 3.960 -0.004 0.000 0.290 34 G C -0.582 174.371 174.900 0.088 0.000 1.669 34 G CA 0.211 45.364 45.100 0.088 0.000 0.945 34 G HN 1.784 nan 8.290 nan 0.000 0.710 35 S N 0.221 115.972 115.700 0.085 0.000 2.798 35 S HA 0.877 5.345 4.470 -0.004 0.000 0.312 35 S C 1.763 176.398 174.600 0.057 0.000 1.122 35 S CA 0.506 58.749 58.200 0.072 0.000 0.949 35 S CB 1.573 64.811 63.200 0.063 0.000 1.235 35 S HN 2.281 nan 8.310 nan 0.000 0.552 36 A N 0.988 123.830 122.820 0.036 0.000 1.859 36 A HA -0.107 4.211 4.320 -0.004 0.000 0.217 36 A C 1.940 179.493 177.584 -0.052 0.000 1.198 36 A CA 2.268 54.310 52.037 0.009 0.000 0.629 36 A CB -1.768 17.231 19.000 -0.003 0.000 0.830 36 A HN 0.900 nan 8.150 nan 0.000 0.446 37 E N 0.635 120.781 120.200 -0.090 0.000 2.086 37 E HA -0.211 4.137 4.350 -0.004 0.000 0.200 37 E C 1.688 178.134 176.600 -0.256 0.000 1.012 37 E CA 1.686 57.938 56.400 -0.247 0.000 0.812 37 E CB -0.361 29.254 29.700 -0.141 0.000 0.743 37 E HN 0.643 nan 8.360 nan 0.000 0.453 38 D N -0.146 120.282 120.400 0.046 0.000 2.078 38 D HA -0.141 4.497 4.640 -0.004 0.000 0.193 38 D C 1.900 178.294 176.300 0.156 0.000 0.990 38 D CA 1.675 55.812 54.000 0.229 0.000 0.827 38 D CB -0.532 40.376 40.800 0.179 0.000 0.975 38 D HN 0.233 nan 8.370 nan 0.000 0.451 39 A N 1.085 123.957 122.820 0.085 0.000 2.024 39 A HA -0.101 4.217 4.320 -0.004 0.000 0.220 39 A C 2.282 179.876 177.584 0.016 0.000 1.164 39 A CA 2.278 54.367 52.037 0.085 0.000 0.643 39 A CB -0.579 18.491 19.000 0.117 0.000 0.806 39 A HN 0.261 nan 8.150 nan 0.000 0.451 40 A N -0.976 121.797 122.820 -0.080 0.000 1.898 40 A HA 0.131 4.448 4.320 -0.004 0.000 0.216 40 A C 1.866 179.402 177.584 -0.080 0.000 1.181 40 A CA 1.343 53.288 52.037 -0.155 0.000 0.620 40 A CB -0.639 18.188 19.000 -0.288 0.000 0.819 40 A HN 0.398 nan 8.150 nan 0.000 0.442 41 F N 0.298 120.246 119.950 -0.003 0.000 2.010 41 F HA -0.163 4.362 4.527 -0.003 0.000 0.296 41 F C 2.268 178.066 175.800 -0.005 0.000 1.146 41 F CA 1.203 59.202 58.000 -0.002 0.000 1.181 41 F CB -1.140 37.866 39.000 0.009 0.000 0.965 41 F HN 0.102 nan 8.300 nan 0.000 0.480 42 I N -0.255 120.457 120.570 0.236 0.000 2.132 42 I HA -0.472 3.696 4.170 -0.004 0.000 0.238 42 I C 2.514 178.675 176.117 0.073 0.000 1.012 42 I CA 2.172 63.548 61.300 0.128 0.000 1.288 42 I CB -0.656 37.416 38.000 0.118 0.000 0.997 42 I HN 0.208 nan 8.210 nan 0.000 0.402 43 M N -0.394 119.227 119.600 0.035 0.000 2.132 43 M HA -0.175 4.302 4.480 -0.004 0.000 0.263 43 M C 2.188 178.472 176.300 -0.028 0.000 1.065 43 M CA 1.484 56.767 55.300 -0.028 0.000 1.122 43 M CB -0.381 32.146 32.600 -0.121 0.000 1.365 43 M HN 0.086 nan 8.290 nan 0.000 0.411 44 K N 0.524 120.921 120.400 -0.004 0.000 2.519 44 K HA -0.092 4.226 4.320 -0.004 0.000 0.196 44 K C -0.165 176.451 176.600 0.027 0.000 1.041 44 K CA 0.769 57.059 56.287 0.005 0.000 0.954 44 K CB -0.299 32.217 32.500 0.028 0.000 0.774 44 K HN 0.227 nan 8.250 nan 0.000 0.480 45 N N 0.134 118.855 118.700 0.036 0.000 2.990 45 N HA 0.208 4.945 4.740 -0.004 0.000 0.288 45 N C -1.527 173.989 175.510 0.010 0.000 1.624 45 N CA -0.232 52.834 53.050 0.027 0.000 0.961 45 N CB 1.293 39.803 38.487 0.039 0.000 1.259 45 N HN 0.076 nan 8.380 nan 0.000 0.489 46 A N -0.824 121.993 122.820 -0.005 0.000 2.593 46 A HA 0.696 5.014 4.320 -0.004 0.000 0.290 46 A C 0.068 177.638 177.584 -0.024 0.000 1.126 46 A CA -0.509 51.519 52.037 -0.015 0.000 0.695 46 A CB 1.018 20.003 19.000 -0.024 0.000 1.290 46 A HN 0.179 nan 8.150 nan 0.000 0.414 47 S N -0.786 114.898 115.700 -0.027 0.000 2.554 47 S HA 0.241 4.709 4.470 -0.004 0.000 0.227 47 S C 0.415 174.990 174.600 -0.041 0.000 1.050 47 S CA 0.342 58.525 58.200 -0.029 0.000 0.927 47 S CB 0.196 63.382 63.200 -0.022 0.000 0.859 47 S HN 0.611 nan 8.310 nan 0.000 0.494 48 K N 1.897 122.266 120.400 -0.050 0.000 2.507 48 K HA 0.571 4.889 4.320 -0.004 0.000 0.251 48 K C -1.911 174.635 176.600 -0.090 0.000 0.943 48 K CA -0.343 55.901 56.287 -0.070 0.000 0.794 48 K CB 1.687 34.144 32.500 -0.072 0.000 1.188 48 K HN -0.055 nan 8.250 nan 0.000 0.428 49 V N 5.377 125.223 119.914 -0.114 0.000 2.623 49 V HA 0.505 4.623 4.120 -0.004 0.000 0.304 49 V C -0.352 175.632 176.094 -0.184 0.000 1.054 49 V CA -0.960 61.258 62.300 -0.136 0.000 0.882 49 V CB 1.428 33.170 31.823 -0.135 0.000 1.002 49 V HN 0.738 nan 8.190 nan 0.000 0.424 50 I N 1.976 122.415 120.570 -0.219 0.000 2.436 50 I HA 0.672 4.839 4.170 -0.004 0.000 0.289 50 I C -0.589 175.422 176.117 -0.177 0.000 1.010 50 I CA -0.637 60.502 61.300 -0.269 0.000 1.098 50 I CB 1.737 39.474 38.000 -0.439 0.000 1.266 50 I HN 0.427 nan 8.210 nan 0.000 0.434 51 I N 5.969 126.422 120.570 -0.195 0.000 2.519 51 I HA 0.261 4.429 4.170 -0.004 0.000 0.287 51 I C -0.222 175.936 176.117 0.067 0.000 1.047 51 I CA -0.625 60.661 61.300 -0.024 0.000 1.381 51 I CB 1.838 39.757 38.000 -0.135 0.000 1.417 51 I HN 0.404 nan 8.210 nan 0.000 0.540 52 V N 7.946 127.916 119.914 0.093 0.000 2.320 52 V HA 0.253 4.371 4.120 -0.004 0.000 0.268 52 V C -2.134 173.986 176.094 0.042 0.000 1.021 52 V CA -1.378 60.986 62.300 0.108 0.000 0.813 52 V CB 1.085 32.979 31.823 0.118 0.000 1.054 52 V HN 0.594 nan 8.190 nan 0.000 0.444 53 P HA 0.489 nan 4.420 nan 0.000 0.277 53 P C -0.021 177.290 177.300 0.018 0.000 1.240 53 P CA 0.290 63.417 63.100 0.045 0.000 0.798 53 P CB 2.392 34.147 31.700 0.090 0.000 0.979 54 G N 0.263 109.054 108.800 -0.015 0.000 2.727 54 G HA2 0.199 4.157 3.960 -0.004 0.000 0.289 54 G HA3 0.199 4.157 3.960 -0.004 0.000 0.289 54 G C -0.264 174.632 174.900 -0.007 0.000 1.418 54 G CA -0.488 44.609 45.100 -0.005 0.000 0.818 54 G HN 0.332 nan 8.290 nan 0.000 0.486 55 Y N 0.885 121.101 120.300 -0.141 0.000 2.096 55 Y HA -0.243 4.305 4.550 -0.004 0.000 0.278 55 Y C 2.629 178.468 175.900 -0.102 0.000 1.192 55 Y CA 3.042 61.039 58.100 -0.172 0.000 1.143 55 Y CB -0.696 37.719 38.460 -0.075 0.000 0.963 55 Y HN 0.534 nan 8.280 nan 0.000 0.505 56 G N 0.216 108.944 108.800 -0.119 0.000 2.505 56 G HA2 -0.354 3.604 3.960 -0.004 0.000 0.220 56 G HA3 -0.354 3.604 3.960 -0.004 0.000 0.220 56 G C 1.765 176.566 174.900 -0.165 0.000 1.145 56 G CA 1.162 46.148 45.100 -0.189 0.000 0.761 56 G HN 0.499 nan 8.290 nan 0.000 0.571 57 M N 1.029 120.563 119.600 -0.111 0.000 2.374 57 M HA 0.094 4.572 4.480 -0.004 0.000 0.264 57 M C 2.475 178.725 176.300 -0.083 0.000 1.067 57 M CA 1.581 56.834 55.300 -0.079 0.000 1.103 57 M CB -0.312 32.257 32.600 -0.051 0.000 1.402 57 M HN 0.302 nan 8.290 nan 0.000 0.444 58 A N -0.586 122.157 122.820 -0.128 0.000 1.887 58 A HA -0.003 4.315 4.320 -0.004 0.000 0.212 58 A C 2.013 179.551 177.584 -0.077 0.000 1.198 58 A CA 0.917 52.907 52.037 -0.078 0.000 0.628 58 A CB -0.853 18.083 19.000 -0.107 0.000 0.847 58 A HN 0.304 nan 8.150 nan 0.000 0.449 59 V N 0.143 119.915 119.914 -0.237 0.000 2.380 59 V HA -0.271 3.847 4.120 -0.004 0.000 0.251 59 V C 2.772 178.807 176.094 -0.098 0.000 1.063 59 V CA 2.057 64.227 62.300 -0.216 0.000 1.055 59 V CB -0.837 30.739 31.823 -0.412 0.000 0.657 59 V HN 0.595 nan 8.190 nan 0.000 0.455 60 A N -1.767 121.000 122.820 -0.088 0.000 2.238 60 A HA 0.105 4.423 4.320 -0.004 0.000 0.210 60 A C 1.258 178.841 177.584 -0.001 0.000 1.179 60 A CA 0.543 52.559 52.037 -0.035 0.000 0.827 60 A CB -0.168 18.812 19.000 -0.032 0.000 0.856 60 A HN 0.524 nan 8.150 nan 0.000 0.488 61 Q N -2.209 117.592 119.800 0.001 0.000 2.463 61 Q HA -0.240 4.097 4.340 -0.004 0.000 0.299 61 Q C 0.637 176.666 176.000 0.048 0.000 1.353 61 Q CA 0.806 56.630 55.803 0.034 0.000 0.828 61 Q CB -1.957 26.817 28.738 0.060 0.000 1.157 61 Q HN 0.794 nan 8.270 nan 0.000 0.436 62 A N -0.213 122.620 122.820 0.021 0.000 2.337 62 A HA 0.084 4.401 4.320 -0.004 0.000 0.227 62 A C 1.391 178.986 177.584 0.019 0.000 1.259 62 A CA 0.525 52.585 52.037 0.039 0.000 0.870 62 A CB 0.149 19.170 19.000 0.036 0.000 0.927 62 A HN 0.525 nan 8.150 nan 0.000 0.497 63 Q N -0.256 119.506 119.800 -0.063 0.000 2.112 63 Q HA -0.229 4.109 4.340 -0.004 0.000 0.206 63 Q C 1.392 177.274 176.000 -0.197 0.000 0.987 63 Q CA 2.503 58.201 55.803 -0.175 0.000 0.858 63 Q CB -0.671 27.860 28.738 -0.346 0.000 0.905 63 Q HN 0.871 nan 8.270 nan 0.000 0.420 64 H N -0.338 118.749 119.070 0.028 0.000 2.403 64 H HA 0.158 4.713 4.556 -0.001 0.000 0.298 64 H C 1.909 177.258 175.328 0.036 0.000 1.059 64 H CA 1.003 57.066 56.048 0.024 0.000 1.363 64 H CB -0.133 29.636 29.762 0.013 0.000 1.410 64 H HN 0.335 nan 8.280 nan 0.000 0.528 65 A N 1.220 124.129 122.820 0.148 0.000 1.841 65 A HA -0.131 4.187 4.320 -0.004 0.000 0.214 65 A C 2.290 179.937 177.584 0.104 0.000 1.195 65 A CA 1.385 53.487 52.037 0.108 0.000 0.611 65 A CB -1.018 18.040 19.000 0.096 0.000 0.835 65 A HN 0.424 nan 8.150 nan 0.000 0.443 66 L N -0.764 120.531 121.223 0.119 0.000 2.021 66 L HA -0.257 4.081 4.340 -0.004 0.000 0.215 66 L C 2.690 179.654 176.870 0.156 0.000 1.074 66 L CA 2.128 57.069 54.840 0.169 0.000 0.760 66 L CB -0.300 41.871 42.059 0.187 0.000 0.889 66 L HN 0.397 nan 8.230 nan 0.000 0.433 67 R N -0.216 120.358 120.500 0.124 0.000 2.152 67 R HA -0.146 4.191 4.340 -0.004 0.000 0.232 67 R C 1.957 178.314 176.300 0.095 0.000 1.117 67 R CA 1.218 57.395 56.100 0.130 0.000 0.981 67 R CB -0.215 30.121 30.300 0.059 0.000 0.870 67 R HN 0.538 nan 8.270 nan 0.000 0.451 68 E N 0.395 120.639 120.200 0.074 0.000 2.016 68 E HA -0.188 4.160 4.350 -0.004 0.000 0.190 68 E C 1.821 178.430 176.600 0.015 0.000 0.985 68 E CA 0.767 57.194 56.400 0.044 0.000 0.802 68 E CB -0.448 29.278 29.700 0.043 0.000 0.762 68 E HN 0.276 nan 8.360 nan 0.000 0.448 69 M N 0.446 120.048 119.600 0.003 0.000 2.610 69 M HA -0.169 4.309 4.480 -0.004 0.000 0.257 69 M C 1.534 177.776 176.300 -0.097 0.000 1.070 69 M CA 1.210 56.471 55.300 -0.065 0.000 1.047 69 M CB -0.006 32.533 32.600 -0.101 0.000 1.386 69 M HN 0.043 nan 8.290 nan 0.000 0.493 70 A N 0.132 122.932 122.820 -0.034 0.000 1.963 70 A HA -0.020 4.297 4.320 -0.004 0.000 0.207 70 A C 1.303 178.874 177.584 -0.021 0.000 1.243 70 A CA 0.875 52.887 52.037 -0.042 0.000 0.728 70 A CB -0.325 18.692 19.000 0.029 0.000 0.895 70 A HN 0.644 nan 8.150 nan 0.000 0.467 71 D N 0.358 120.762 120.400 0.007 0.000 2.323 71 D HA -0.053 4.584 4.640 -0.004 0.000 0.209 71 D C 1.490 177.784 176.300 -0.010 0.000 0.973 71 D CA 1.212 55.216 54.000 0.006 0.000 0.874 71 D CB -0.430 40.382 40.800 0.020 0.000 0.930 71 D HN 0.450 nan 8.370 nan 0.000 0.521 72 V N -2.057 117.844 119.914 -0.022 0.000 3.052 72 V HA 0.111 4.229 4.120 -0.004 0.000 0.254 72 V C 1.919 177.987 176.094 -0.044 0.000 1.100 72 V CA 0.209 62.491 62.300 -0.029 0.000 1.112 72 V CB -0.405 31.398 31.823 -0.034 0.000 0.738 72 V HN 0.147 nan 8.190 nan 0.000 0.469 73 L N 1.987 123.174 121.223 -0.060 0.000 2.084 73 L HA 0.104 4.442 4.340 -0.004 0.000 0.202 73 L C 2.486 179.321 176.870 -0.057 0.000 1.074 73 L CA 2.345 57.138 54.840 -0.078 0.000 0.757 73 L CB -0.614 41.372 42.059 -0.121 0.000 0.918 73 L HN 0.532 nan 8.230 nan 0.000 0.444 74 K N -0.645 119.727 120.400 -0.047 0.000 2.551 74 K HA -0.122 4.196 4.320 -0.004 0.000 0.192 74 K C 1.749 178.337 176.600 -0.020 0.000 1.027 74 K CA 0.620 56.888 56.287 -0.032 0.000 1.059 74 K CB -0.163 32.325 32.500 -0.020 0.000 0.831 74 K HN 0.282 nan 8.250 nan 0.000 0.508 75 K N 1.743 122.130 120.400 -0.022 0.000 2.007 75 K HA -0.103 4.215 4.320 -0.004 0.000 0.206 75 K C 1.500 178.091 176.600 -0.014 0.000 1.047 75 K CA 1.106 57.385 56.287 -0.015 0.000 0.937 75 K CB 0.165 32.656 32.500 -0.016 0.000 0.718 75 K HN 0.119 nan 8.250 nan 0.000 0.438 76 E N -0.540 119.649 120.200 -0.018 0.000 2.171 76 E HA -0.178 4.170 4.350 -0.004 0.000 0.197 76 E C 1.286 177.878 176.600 -0.013 0.000 0.997 76 E CA 1.589 57.980 56.400 -0.015 0.000 0.810 76 E CB -0.039 29.650 29.700 -0.018 0.000 0.738 76 E HN 0.684 nan 8.360 nan 0.000 0.467 77 G N -0.329 108.462 108.800 -0.015 0.000 2.370 77 G HA2 -0.176 3.782 3.960 -0.004 0.000 0.174 77 G HA3 -0.176 3.782 3.960 -0.004 0.000 0.174 77 G C 0.303 175.192 174.900 -0.017 0.000 1.002 77 G CA 0.092 45.184 45.100 -0.013 0.000 0.730 77 G HN 0.119 nan 8.290 nan 0.000 0.497 78 V N 1.040 120.939 119.914 -0.025 0.000 3.096 78 V HA 0.340 4.457 4.120 -0.004 0.000 0.306 78 V C 0.684 176.757 176.094 -0.035 0.000 1.088 78 V CA 0.168 62.447 62.300 -0.035 0.000 1.129 78 V CB 1.287 33.080 31.823 -0.049 0.000 1.014 78 V HN 0.379 nan 8.190 nan 0.000 0.486 79 E N 1.460 121.635 120.200 -0.041 0.000 2.175 79 E HA 0.581 4.928 4.350 -0.004 0.000 0.278 79 E C -1.218 175.346 176.600 -0.061 0.000 0.969 79 E CA -0.448 55.930 56.400 -0.036 0.000 0.796 79 E CB 2.006 31.686 29.700 -0.034 0.000 1.104 79 E HN 0.426 nan 8.360 nan 0.000 0.395 80 V N 1.934 121.817 119.914 -0.052 0.000 2.769 80 V HA 0.559 4.677 4.120 -0.004 0.000 0.312 80 V C -0.295 175.757 176.094 -0.070 0.000 1.061 80 V CA -0.594 61.640 62.300 -0.110 0.000 0.931 80 V CB 2.193 33.931 31.823 -0.143 0.000 1.010 80 V HN 0.638 nan 8.190 nan 0.000 0.433 81 S N 1.246 116.848 115.700 -0.162 0.000 2.550 81 S HA 0.735 5.203 4.470 -0.004 0.000 0.270 81 S C -1.907 172.581 174.600 -0.188 0.000 1.145 81 S CA -0.539 57.661 58.200 -0.001 0.000 0.852 81 S CB 1.651 64.916 63.200 0.109 0.000 1.119 81 S HN 0.521 nan 8.310 nan 0.000 0.465 82 Y N 0.949 121.335 120.300 0.144 0.000 2.352 82 Y HA 0.649 5.197 4.550 -0.004 0.000 0.339 82 Y C 0.277 176.273 175.900 0.160 0.000 0.992 82 Y CA -0.849 57.316 58.100 0.108 0.000 1.100 82 Y CB 1.459 39.958 38.460 0.065 0.000 1.192 82 Y HN 0.743 nan 8.280 nan 0.000 0.458 83 A N 5.149 128.129 122.820 0.266 0.000 2.294 83 A HA 0.595 4.913 4.320 -0.004 0.000 0.316 83 A C -0.775 176.959 177.584 0.251 0.000 1.359 83 A CA -0.514 51.688 52.037 0.276 0.000 0.956 83 A CB -0.325 18.887 19.000 0.352 0.000 1.155 83 A HN 0.575 nan 8.150 nan 0.000 0.544 84 I N 3.869 124.568 120.570 0.215 0.000 2.315 84 I HA 0.182 4.350 4.170 -0.004 0.000 0.291 84 I C 0.190 176.395 176.117 0.146 0.000 1.006 84 I CA -0.130 61.269 61.300 0.165 0.000 1.265 84 I CB 0.786 38.856 38.000 0.116 0.000 1.387 84 I HN 0.634 nan 8.210 nan 0.000 0.475 85 H N 8.981 128.094 119.070 0.071 0.000 2.552 85 H HA 0.277 4.831 4.556 -0.004 0.000 0.311 85 H C -1.881 173.464 175.328 0.029 0.000 1.071 85 H CA -1.920 54.155 56.048 0.045 0.000 1.307 85 H CB 1.874 31.653 29.762 0.027 0.000 1.416 85 H HN 0.260 nan 8.280 nan 0.000 0.464 86 P HA -0.248 nan 4.420 nan 0.000 0.222 86 P C 1.051 178.451 177.300 0.167 0.000 1.154 86 P CA 2.014 65.154 63.100 0.068 0.000 0.874 86 P CB 0.173 31.850 31.700 -0.039 0.000 0.787 87 V N -5.462 114.671 119.914 0.365 0.000 3.099 87 V HA 0.631 4.749 4.120 -0.004 0.000 0.356 87 V C 0.528 176.640 176.094 0.029 0.000 1.364 87 V CA -0.503 61.881 62.300 0.140 0.000 1.229 87 V CB -0.959 30.910 31.823 0.077 0.000 1.227 87 V HN -0.011 nan 8.190 nan 0.000 0.493 88 A N 0.558 123.427 122.820 0.081 0.000 2.366 88 A HA 0.755 5.073 4.320 -0.004 0.000 0.249 88 A C 1.303 178.883 177.584 -0.006 0.000 1.084 88 A CA 0.740 52.785 52.037 0.014 0.000 0.794 88 A CB -0.227 18.807 19.000 0.057 0.000 1.034 88 A HN 2.131 nan 8.150 nan 0.000 0.491 89 G N 0.558 109.325 108.800 -0.055 0.000 2.552 89 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.265 89 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.265 89 G C 0.423 175.247 174.900 -0.127 0.000 1.234 89 G CA 0.401 45.424 45.100 -0.128 0.000 0.944 89 G HN 0.877 nan 8.290 nan 0.000 0.568 90 R N -0.017 120.579 120.500 0.159 0.000 2.509 90 R HA 0.329 4.666 4.340 -0.004 0.000 0.297 90 R C 0.840 177.096 176.300 -0.072 0.000 0.951 90 R CA 0.921 56.941 56.100 -0.134 0.000 1.103 90 R CB 0.479 30.621 30.300 -0.264 0.000 1.283 90 R HN 0.953 nan 8.270 nan 0.000 0.534 91 M N -0.541 119.070 119.600 0.018 0.000 2.562 91 M HA 0.467 4.944 4.480 -0.004 0.000 0.281 91 M C -3.192 173.107 176.300 -0.001 0.000 1.195 91 M CA -1.775 53.494 55.300 -0.050 0.000 0.888 91 M CB 1.981 34.509 32.600 -0.120 0.000 1.731 91 M HN -0.285 nan 8.290 nan 0.000 0.493 92 P HA 0.246 nan 4.420 nan 0.000 0.261 92 P C 0.790 178.100 177.300 0.017 0.000 1.173 92 P CA 2.334 65.437 63.100 0.005 0.000 0.760 92 P CB 0.139 31.833 31.700 -0.011 0.000 0.783 93 G N 1.666 110.492 108.800 0.042 0.000 2.179 93 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.257 93 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.257 93 G C 0.914 175.871 174.900 0.095 0.000 1.010 93 G CA 0.672 45.802 45.100 0.050 0.000 0.736 93 G HN 0.744 nan 8.290 nan 0.000 0.513 94 H N -1.292 117.785 119.070 0.011 0.000 2.357 94 H HA 0.061 4.615 4.556 -0.004 0.000 0.301 94 H C 2.706 178.050 175.328 0.028 0.000 1.082 94 H CA 1.755 57.816 56.048 0.021 0.000 1.342 94 H CB 0.105 29.881 29.762 0.024 0.000 1.389 94 H HN 0.444 nan 8.280 nan 0.000 0.511 95 M N 0.395 120.098 119.600 0.172 0.000 2.200 95 M HA -0.094 4.384 4.480 -0.004 0.000 0.265 95 M C 1.683 178.014 176.300 0.052 0.000 1.066 95 M CA 1.380 56.724 55.300 0.073 0.000 1.127 95 M CB -0.105 32.527 32.600 0.052 0.000 1.379 95 M HN 0.286 nan 8.290 nan 0.000 0.420 96 N N -0.895 117.842 118.700 0.061 0.000 2.043 96 N HA -0.189 4.549 4.740 -0.004 0.000 0.193 96 N C 1.651 177.185 175.510 0.040 0.000 1.037 96 N CA 1.700 54.778 53.050 0.046 0.000 0.851 96 N CB -0.571 37.951 38.487 0.059 0.000 1.027 96 N HN 0.200 nan 8.380 nan 0.000 0.422 97 V N 1.129 121.075 119.914 0.054 0.000 2.332 97 V HA -0.176 3.942 4.120 -0.004 0.000 0.248 97 V C 1.743 177.845 176.094 0.014 0.000 1.055 97 V CA 1.569 63.891 62.300 0.037 0.000 1.038 97 V CB -0.383 31.461 31.823 0.035 0.000 0.651 97 V HN 0.302 nan 8.190 nan 0.000 0.450 98 L N -0.936 120.306 121.223 0.031 0.000 2.156 98 L HA -0.116 4.221 4.340 -0.004 0.000 0.208 98 L C 2.409 179.215 176.870 -0.107 0.000 1.095 98 L CA 1.289 56.118 54.840 -0.017 0.000 0.770 98 L CB -0.447 41.625 42.059 0.022 0.000 0.914 98 L HN 0.326 nan 8.230 nan 0.000 0.439 99 L N -0.357 120.798 121.223 -0.113 0.000 2.072 99 L HA -0.114 4.224 4.340 -0.004 0.000 0.205 99 L C 2.882 179.633 176.870 -0.198 0.000 1.079 99 L CA 1.001 55.720 54.840 -0.202 0.000 0.752 99 L CB -0.712 41.191 42.059 -0.260 0.000 0.906 99 L HN 0.214 nan 8.230 nan 0.000 0.436 100 A N -0.233 122.502 122.820 -0.142 0.000 2.019 100 A HA -0.253 4.065 4.320 -0.004 0.000 0.219 100 A C 2.268 179.777 177.584 -0.126 0.000 1.164 100 A CA 1.839 53.778 52.037 -0.163 0.000 0.644 100 A CB -0.446 18.500 19.000 -0.089 0.000 0.805 100 A HN 0.501 nan 8.150 nan 0.000 0.449 101 E N -0.168 119.978 120.200 -0.090 0.000 2.112 101 E HA -0.015 4.333 4.350 -0.004 0.000 0.190 101 E C 1.890 178.477 176.600 -0.022 0.000 0.979 101 E CA 0.736 57.116 56.400 -0.033 0.000 0.814 101 E CB -0.190 29.511 29.700 0.000 0.000 0.762 101 E HN 0.515 nan 8.360 nan 0.000 0.460 102 A N 0.978 123.685 122.820 -0.187 0.000 2.239 102 A HA -0.083 4.235 4.320 -0.004 0.000 0.209 102 A C 0.528 178.083 177.584 -0.049 0.000 1.171 102 A CA 0.754 52.669 52.037 -0.203 0.000 0.768 102 A CB -0.214 18.572 19.000 -0.357 0.000 0.790 102 A HN 0.468 nan 8.150 nan 0.000 0.478 103 N N -1.862 116.785 118.700 -0.088 0.000 2.882 103 N HA -0.135 4.603 4.740 -0.004 0.000 0.249 103 N C 0.054 175.486 175.510 -0.129 0.000 1.079 103 N CA 0.963 53.954 53.050 -0.098 0.000 0.800 103 N CB -2.112 36.353 38.487 -0.036 0.000 1.124 103 N HN 0.711 nan 8.380 nan 0.000 0.557 104 V N 1.149 120.955 119.914 -0.181 0.000 2.508 104 V HA 0.355 4.473 4.120 -0.004 0.000 0.281 104 V C -1.630 174.324 176.094 -0.233 0.000 1.041 104 V CA -0.970 61.212 62.300 -0.196 0.000 1.016 104 V CB 0.499 32.097 31.823 -0.375 0.000 0.984 104 V HN -0.034 nan 8.190 nan 0.000 0.478 105 P HA 0.052 nan 4.420 nan 0.000 0.267 105 P C -0.257 176.969 177.300 -0.123 0.000 1.201 105 P CA 0.270 63.284 63.100 -0.143 0.000 0.775 105 P CB 0.229 31.902 31.700 -0.045 0.000 0.854 106 Y N 0.824 121.054 120.300 -0.117 0.000 2.153 106 Y HA -0.114 4.434 4.550 -0.002 0.000 0.289 106 Y C 1.364 177.131 175.900 -0.222 0.000 1.127 106 Y CA 1.403 59.409 58.100 -0.156 0.000 1.131 106 Y CB -1.135 37.257 38.460 -0.113 0.000 0.995 106 Y HN 0.380 nan 8.280 nan 0.000 0.505 107 D N 0.685 121.093 120.400 0.014 0.000 2.662 107 D HA -0.025 4.612 4.640 -0.004 0.000 0.228 107 D C 0.456 176.684 176.300 -0.120 0.000 1.090 107 D CA 0.484 54.431 54.000 -0.088 0.000 1.118 107 D CB -0.085 40.724 40.800 0.015 0.000 1.129 107 D HN 0.695 nan 8.370 nan 0.000 0.472 108 E N -0.474 119.527 120.200 -0.332 0.000 1.728 108 E HA 0.007 4.354 4.350 -0.004 0.000 0.184 108 E C -1.221 175.281 176.600 -0.164 0.000 0.835 108 E CA -0.071 56.261 56.400 -0.114 0.000 1.178 108 E CB 0.360 30.120 29.700 0.100 0.000 3.283 108 E HN 0.112 nan 8.360 nan 0.000 0.662 109 V N 2.518 122.162 119.914 -0.451 0.000 2.417 109 V HA 0.567 4.685 4.120 -0.004 0.000 0.291 109 V C -0.689 175.089 176.094 -0.527 0.000 1.024 109 V CA -0.303 61.855 62.300 -0.236 0.000 0.861 109 V CB 0.835 32.579 31.823 -0.131 0.000 0.985 109 V HN 0.119 nan 8.190 nan 0.000 0.436 110 F N 2.319 122.338 119.950 0.115 0.000 2.577 110 F HA 0.529 5.054 4.527 -0.003 0.000 0.318 110 F C 0.439 176.276 175.800 0.062 0.000 1.065 110 F CA -0.925 57.117 58.000 0.070 0.000 0.929 110 F CB 1.640 40.676 39.000 0.060 0.000 1.237 110 F HN 0.578 nan 8.300 nan 0.000 0.468 111 E N 3.087 123.419 120.200 0.221 0.000 2.313 111 E HA 0.222 4.569 4.350 -0.004 0.000 0.272 111 E C 1.060 177.717 176.600 0.095 0.000 1.038 111 E CA -0.516 55.950 56.400 0.111 0.000 0.863 111 E CB 1.849 31.578 29.700 0.048 0.000 1.060 111 E HN 0.874 nan 8.360 nan 0.000 0.402 112 L N 2.196 123.436 121.223 0.028 0.000 2.064 112 L HA -0.374 3.963 4.340 -0.004 0.000 0.234 112 L C 2.219 179.098 176.870 0.014 0.000 1.103 112 L CA 2.390 57.228 54.840 -0.003 0.000 0.824 112 L CB -0.247 41.706 42.059 -0.178 0.000 0.919 112 L HN 0.761 nan 8.230 nan 0.000 0.447 113 E N -0.854 119.338 120.200 -0.014 0.000 2.265 113 E HA -0.251 4.097 4.350 -0.004 0.000 0.196 113 E C 1.586 178.195 176.600 0.015 0.000 0.996 113 E CA 1.324 57.721 56.400 -0.006 0.000 0.832 113 E CB -0.025 29.663 29.700 -0.019 0.000 0.756 113 E HN 0.752 nan 8.360 nan 0.000 0.491 114 E N -0.237 119.989 120.200 0.043 0.000 2.476 114 E HA 0.069 4.416 4.350 -0.004 0.000 0.196 114 E C 1.462 178.044 176.600 -0.030 0.000 1.029 114 E CA 0.070 56.490 56.400 0.033 0.000 0.896 114 E CB 0.455 30.219 29.700 0.107 0.000 1.012 114 E HN 0.252 nan 8.360 nan 0.000 0.475 115 I N -0.526 120.049 120.570 0.009 0.000 4.967 115 I HA 0.067 4.235 4.170 -0.004 0.000 0.361 115 I C 1.003 177.179 176.117 0.098 0.000 1.230 115 I CA -0.048 61.237 61.300 -0.026 0.000 1.420 115 I CB 0.504 38.504 38.000 -0.001 0.000 1.716 115 I HN -0.066 nan 8.210 nan 0.000 0.578 116 N N 1.290 120.067 118.700 0.128 0.000 2.405 116 N HA -0.217 4.520 4.740 -0.004 0.000 0.189 116 N C 1.785 177.393 175.510 0.163 0.000 1.021 116 N CA 2.139 55.287 53.050 0.163 0.000 0.891 116 N CB 0.096 38.612 38.487 0.050 0.000 0.955 116 N HN 0.601 nan 8.380 nan 0.000 0.443 117 S N -2.388 113.372 115.700 0.100 0.000 2.387 117 S HA 0.063 4.531 4.470 -0.004 0.000 0.221 117 S C 1.981 176.637 174.600 0.092 0.000 1.041 117 S CA 0.589 58.832 58.200 0.071 0.000 0.959 117 S CB -0.483 62.727 63.200 0.017 0.000 0.843 117 S HN 0.129 nan 8.310 nan 0.000 0.488 118 S N 1.630 117.356 115.700 0.043 0.000 2.441 118 S HA -0.071 4.397 4.470 -0.004 0.000 0.242 118 S C 1.224 175.821 174.600 -0.005 0.000 1.018 118 S CA 1.356 59.541 58.200 -0.027 0.000 0.988 118 S CB -0.733 62.386 63.200 -0.135 0.000 0.778 118 S HN 0.516 nan 8.310 nan 0.000 0.498 119 F N 1.901 121.833 119.950 -0.031 0.000 2.120 119 F HA -0.228 4.297 4.527 -0.003 0.000 0.300 119 F C 2.567 178.358 175.800 -0.015 0.000 1.095 119 F CA 1.510 59.499 58.000 -0.019 0.000 1.249 119 F CB -0.674 38.319 39.000 -0.013 0.000 0.995 119 F HN 0.256 nan 8.300 nan 0.000 0.480 120 Q N -0.788 119.115 119.800 0.170 0.000 2.062 120 Q HA -0.233 4.105 4.340 -0.004 0.000 0.209 120 Q C 1.673 177.702 176.000 0.048 0.000 0.996 120 Q CA 2.102 57.959 55.803 0.090 0.000 0.859 120 Q CB -0.738 28.034 28.738 0.057 0.000 0.920 120 Q HN 0.447 nan 8.270 nan 0.000 0.415 121 T N -2.134 112.432 114.554 0.020 0.000 3.418 121 T HA 0.564 4.912 4.350 -0.004 0.000 0.239 121 T C -0.268 174.416 174.700 -0.027 0.000 0.905 121 T CA -0.120 61.976 62.100 -0.006 0.000 0.929 121 T CB 0.118 68.975 68.868 -0.018 0.000 1.121 121 T HN 0.249 nan 8.240 nan 0.000 0.608 122 A N 0.340 123.149 122.820 -0.018 0.000 2.374 122 A HA 0.597 4.914 4.320 -0.004 0.000 0.305 122 A C 0.538 178.117 177.584 -0.007 0.000 1.053 122 A CA -0.815 51.193 52.037 -0.049 0.000 0.726 122 A CB 1.242 20.163 19.000 -0.131 0.000 1.229 122 A HN 0.293 nan 8.150 nan 0.000 0.431 123 D N 0.593 120.985 120.400 -0.014 0.000 2.091 123 D HA 0.006 4.644 4.640 -0.004 0.000 0.199 123 D C 0.809 177.126 176.300 0.027 0.000 0.980 123 D CA 1.934 55.940 54.000 0.010 0.000 0.831 123 D CB -0.049 40.752 40.800 0.002 0.000 0.987 123 D HN 0.441 nan 8.370 nan 0.000 0.460 124 V N -0.876 119.044 119.914 0.010 0.000 2.581 124 V HA 0.738 4.855 4.120 -0.004 0.000 0.303 124 V C -0.248 175.869 176.094 0.037 0.000 1.041 124 V CA -1.204 61.120 62.300 0.040 0.000 0.907 124 V CB 1.789 33.631 31.823 0.031 0.000 0.994 124 V HN 0.077 nan 8.190 nan 0.000 0.442 125 A N 3.568 126.450 122.820 0.104 0.000 3.064 125 A HA 0.568 4.885 4.320 -0.004 0.000 0.339 125 A C -0.493 177.171 177.584 0.133 0.000 1.078 125 A CA -0.412 51.707 52.037 0.137 0.000 0.869 125 A CB -0.269 18.897 19.000 0.276 0.000 1.067 125 A HN 0.811 nan 8.150 nan 0.000 0.480 126 F N 2.714 122.635 119.950 -0.049 0.000 2.484 126 F HA 0.176 4.701 4.527 -0.004 0.000 0.355 126 F C 0.208 175.963 175.800 -0.075 0.000 1.170 126 F CA 0.312 58.278 58.000 -0.057 0.000 1.025 126 F CB 0.384 39.346 39.000 -0.063 0.000 1.107 126 F HN 0.201 nan 8.300 nan 0.000 0.589 127 V N 9.334 129.011 119.914 -0.396 0.000 2.258 127 V HA 0.143 4.261 4.120 -0.004 0.000 0.258 127 V C 0.407 176.188 176.094 -0.522 0.000 1.121 127 V CA -0.580 61.439 62.300 -0.469 0.000 0.942 127 V CB 0.373 31.738 31.823 -0.764 0.000 1.170 127 V HN 0.595 nan 8.190 nan 0.000 0.487 128 I N 4.277 124.521 120.570 -0.543 0.000 2.322 128 I HA 0.523 4.691 4.170 -0.004 0.000 0.292 128 I C 1.301 177.304 176.117 -0.189 0.000 1.060 128 I CA 0.797 61.836 61.300 -0.434 0.000 1.309 128 I CB 0.330 38.078 38.000 -0.419 0.000 1.415 128 I HN 0.770 nan 8.210 nan 0.000 0.492 129 G N 4.778 113.506 108.800 -0.120 0.000 2.196 129 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.268 129 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.268 129 G C 0.263 175.162 174.900 -0.001 0.000 0.975 129 G CA 0.254 45.325 45.100 -0.048 0.000 0.648 129 G HN 1.103 nan 8.290 nan 0.000 0.538 130 A N -0.511 122.293 122.820 -0.027 0.000 2.305 130 A HA 0.818 5.135 4.320 -0.004 0.000 0.322 130 A C 0.499 178.122 177.584 0.065 0.000 1.187 130 A CA 0.526 52.560 52.037 -0.006 0.000 0.825 130 A CB 1.252 20.215 19.000 -0.063 0.000 1.164 130 A HN 0.508 nan 8.150 nan 0.000 0.498 131 N N 0.444 119.209 118.700 0.108 0.000 3.400 131 N HA -0.024 4.714 4.740 -0.004 0.000 0.246 131 N C 0.643 176.181 175.510 0.047 0.000 1.034 131 N CA 0.619 53.781 53.050 0.187 0.000 1.158 131 N CB 0.198 38.863 38.487 0.296 0.000 1.349 131 N HN 0.484 nan 8.380 nan 0.000 0.865 132 D N 0.469 120.887 120.400 0.030 0.000 2.221 132 D HA -0.071 4.566 4.640 -0.004 0.000 0.204 132 D C 1.428 177.661 176.300 -0.112 0.000 0.982 132 D CA 0.691 54.675 54.000 -0.026 0.000 0.857 132 D CB 0.088 40.893 40.800 0.007 0.000 0.934 132 D HN 0.122 nan 8.370 nan 0.000 0.475 133 V N 0.748 120.562 119.914 -0.166 0.000 3.383 133 V HA -0.123 3.995 4.120 -0.004 0.000 0.272 133 V C 2.063 178.070 176.094 -0.145 0.000 1.181 133 V CA 1.931 64.051 62.300 -0.301 0.000 1.171 133 V CB -0.366 31.285 31.823 -0.286 0.000 0.800 133 V HN 0.373 nan 8.190 nan 0.000 0.515 134 T N -4.651 109.840 114.554 -0.106 0.000 2.966 134 T HA 0.118 4.465 4.350 -0.004 0.000 0.254 134 T C 0.867 175.512 174.700 -0.090 0.000 0.961 134 T CA -0.261 61.777 62.100 -0.103 0.000 0.915 134 T CB -0.222 68.579 68.868 -0.112 0.000 1.186 134 T HN 0.276 nan 8.240 nan 0.000 0.505 135 N N 3.757 122.399 118.700 -0.096 0.000 2.217 135 N HA 0.019 4.757 4.740 -0.004 0.000 0.268 135 N C -2.048 173.409 175.510 -0.087 0.000 1.290 135 N CA -0.776 52.200 53.050 -0.123 0.000 0.831 135 N CB 1.305 39.723 38.487 -0.115 0.000 1.057 135 N HN 0.110 nan 8.380 nan 0.000 0.481 136 P HA 0.107 nan 4.420 nan 0.000 0.245 136 P C 0.449 177.726 177.300 -0.038 0.000 1.206 136 P CA 0.393 63.455 63.100 -0.065 0.000 0.781 136 P CB 0.161 31.814 31.700 -0.079 0.000 0.994 137 A N 0.295 123.086 122.820 -0.047 0.000 2.259 137 A HA 0.009 4.327 4.320 -0.004 0.000 0.212 137 A C 2.018 179.630 177.584 0.045 0.000 1.178 137 A CA 1.523 53.543 52.037 -0.029 0.000 0.734 137 A CB -1.203 17.771 19.000 -0.044 0.000 0.774 137 A HN 0.221 nan 8.150 nan 0.000 0.481 138 A N -0.601 122.265 122.820 0.076 0.000 2.081 138 A HA 0.095 4.413 4.320 -0.004 0.000 0.214 138 A C 1.967 179.686 177.584 0.225 0.000 1.158 138 A CA 1.162 53.300 52.037 0.168 0.000 0.724 138 A CB -0.032 19.017 19.000 0.081 0.000 0.826 138 A HN 0.496 nan 8.150 nan 0.000 0.463 139 K N -1.218 119.263 120.400 0.134 0.000 2.365 139 K HA 0.134 4.452 4.320 -0.004 0.000 0.195 139 K C 0.596 177.273 176.600 0.130 0.000 1.079 139 K CA 0.883 57.247 56.287 0.128 0.000 0.979 139 K CB 0.396 32.925 32.500 0.048 0.000 0.929 139 K HN 0.372 nan 8.250 nan 0.000 0.523 140 T N 0.446 115.032 114.554 0.053 0.000 2.909 140 T HA 0.027 4.375 4.350 -0.004 0.000 0.251 140 T C -0.545 174.074 174.700 -0.136 0.000 1.119 140 T CA -0.662 61.425 62.100 -0.023 0.000 1.009 140 T CB -0.057 68.787 68.868 -0.039 0.000 2.376 140 T HN 0.068 nan 8.240 nan 0.000 0.526 141 D N 3.272 123.580 120.400 -0.153 0.000 4.088 141 D HA -0.103 4.534 4.640 -0.004 0.000 0.187 141 D C -2.180 173.841 176.300 -0.465 0.000 1.259 141 D CA 0.170 54.039 54.000 -0.219 0.000 0.702 141 D CB -0.293 40.423 40.800 -0.141 0.000 1.019 141 D HN 0.268 nan 8.370 nan 0.000 0.498 142 P HA -0.025 nan 4.420 nan 0.000 0.252 142 P C 0.170 177.110 177.300 -0.600 0.000 1.694 142 P CA 0.248 62.622 63.100 -1.210 0.000 1.163 142 P CB 0.116 31.427 31.700 -0.648 0.000 1.934 143 S N -0.700 114.726 115.700 -0.457 0.000 3.446 143 S HA -0.007 4.461 4.470 -0.004 0.000 0.129 143 S C 0.183 174.739 174.600 -0.074 0.000 0.819 143 S CA -0.417 57.692 58.200 -0.151 0.000 1.474 143 S CB -1.074 62.058 63.200 -0.114 0.000 1.037 143 S HN 0.306 nan 8.310 nan 0.000 0.680 144 S N 2.282 117.927 115.700 -0.091 0.000 2.565 144 S HA 0.569 5.037 4.470 -0.004 0.000 0.274 144 S C -1.646 173.002 174.600 0.080 0.000 1.309 144 S CA -1.126 57.072 58.200 -0.003 0.000 1.043 144 S CB 0.957 64.150 63.200 -0.012 0.000 0.939 144 S HN 0.086 nan 8.310 nan 0.000 0.504 145 P HA -0.040 nan 4.420 nan 0.000 0.218 145 P C 0.852 178.210 177.300 0.097 0.000 1.146 145 P CA 0.899 64.044 63.100 0.074 0.000 0.813 145 P CB 0.080 31.809 31.700 0.047 0.000 0.778 146 I N -2.255 118.373 120.570 0.097 0.000 3.858 146 I HA 0.066 4.234 4.170 -0.004 0.000 0.325 146 I C -0.093 176.108 176.117 0.141 0.000 1.403 146 I CA -0.696 60.659 61.300 0.092 0.000 1.169 146 I CB -0.166 37.869 38.000 0.057 0.000 1.077 146 I HN -0.157 nan 8.210 nan 0.000 0.403 147 Y N 1.084 121.388 120.300 0.006 0.000 2.377 147 Y HA 0.453 5.000 4.550 -0.004 0.000 0.330 147 Y C 1.181 177.085 175.900 0.007 0.000 1.108 147 Y CA 0.123 58.224 58.100 0.002 0.000 1.308 147 Y CB 0.844 39.305 38.460 0.001 0.000 1.216 147 Y HN 0.336 nan 8.280 nan 0.000 0.518 148 G N 4.609 113.211 108.800 -0.329 0.000 2.268 148 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.240 148 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.240 148 G C 0.432 175.252 174.900 -0.134 0.000 1.010 148 G CA 0.119 44.989 45.100 -0.382 0.000 0.618 148 G HN 0.770 nan 8.290 nan 0.000 0.516 149 M N 3.813 123.388 119.600 -0.043 0.000 2.219 149 M HA 0.386 4.864 4.480 -0.004 0.000 0.353 149 M C -1.652 174.676 176.300 0.046 0.000 1.304 149 M CA -1.344 53.966 55.300 0.016 0.000 1.115 149 M CB 0.641 33.267 32.600 0.044 0.000 1.664 149 M HN 0.146 nan 8.290 nan 0.000 0.459 150 P HA 0.190 nan 4.420 nan 0.000 0.271 150 P C -1.065 176.354 177.300 0.199 0.000 1.216 150 P CA 0.006 63.144 63.100 0.062 0.000 0.776 150 P CB 0.452 32.148 31.700 -0.006 0.000 0.881 151 I N -0.770 119.868 120.570 0.114 0.000 3.239 151 I HA 0.523 4.691 4.170 -0.004 0.000 0.314 151 I C -0.979 175.164 176.117 0.042 0.000 1.126 151 I CA -1.891 59.492 61.300 0.138 0.000 0.973 151 I CB 1.764 39.776 38.000 0.020 0.000 1.252 151 I HN 0.064 nan 8.210 nan 0.000 0.463 152 L N 1.756 122.975 121.223 -0.007 0.000 2.292 152 L HA 0.325 4.663 4.340 -0.004 0.000 0.284 152 L C -0.389 176.205 176.870 -0.459 0.000 1.065 152 L CA -0.479 54.238 54.840 -0.206 0.000 0.806 152 L CB 0.804 42.757 42.059 -0.177 0.000 1.175 152 L HN 0.528 nan 8.230 nan 0.000 0.431 153 D N 2.799 122.852 120.400 -0.579 0.000 2.767 153 D HA 0.004 4.642 4.640 -0.004 0.000 0.231 153 D C 1.460 177.220 176.300 -0.901 0.000 1.105 153 D CA 0.095 53.785 54.000 -0.517 0.000 1.024 153 D CB 0.419 41.080 40.800 -0.232 0.000 1.123 153 D HN 0.422 nan 8.370 nan 0.000 0.470 154 V N -0.323 119.040 119.914 -0.919 0.000 2.295 154 V HA -0.277 3.841 4.120 -0.004 0.000 0.246 154 V C 2.229 178.270 176.094 -0.089 0.000 1.049 154 V CA 1.594 63.535 62.300 -0.598 0.000 1.024 154 V CB -0.806 30.839 31.823 -0.297 0.000 0.648 154 V HN 0.371 nan 8.190 nan 0.000 0.447 155 E N 1.446 121.593 120.200 -0.089 0.000 2.171 155 E HA -0.324 4.024 4.350 -0.004 0.000 0.197 155 E C 2.045 178.664 176.600 0.032 0.000 0.997 155 E CA 1.845 58.246 56.400 0.001 0.000 0.810 155 E CB -0.614 29.075 29.700 -0.019 0.000 0.738 155 E HN 0.647 nan 8.360 nan 0.000 0.467 156 K N 0.793 121.205 120.400 0.020 0.000 2.519 156 K HA 0.049 4.367 4.320 -0.004 0.000 0.196 156 K C 0.644 177.312 176.600 0.113 0.000 1.041 156 K CA 0.443 56.765 56.287 0.059 0.000 0.954 156 K CB -0.014 32.518 32.500 0.054 0.000 0.774 156 K HN 0.212 nan 8.250 nan 0.000 0.480 157 A N 0.485 123.407 122.820 0.170 0.000 2.340 157 A HA 0.406 4.724 4.320 -0.004 0.000 0.268 157 A C 1.405 179.054 177.584 0.107 0.000 1.100 157 A CA 0.027 52.168 52.037 0.173 0.000 0.803 157 A CB 0.554 19.714 19.000 0.266 0.000 1.043 157 A HN 0.262 nan 8.150 nan 0.000 0.488 158 G N 0.665 109.511 108.800 0.077 0.000 2.777 158 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.217 158 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.217 158 G C 0.870 175.814 174.900 0.074 0.000 1.295 158 G CA 1.699 46.836 45.100 0.061 0.000 0.800 158 G HN 1.175 nan 8.290 nan 0.000 0.637 159 T N -0.871 113.732 114.554 0.081 0.000 2.807 159 T HA 0.507 4.855 4.350 -0.004 0.000 0.279 159 T C -0.985 173.788 174.700 0.123 0.000 0.993 159 T CA -0.717 61.442 62.100 0.098 0.000 0.970 159 T CB 1.679 70.601 68.868 0.089 0.000 0.950 159 T HN 0.126 nan 8.240 nan 0.000 0.441 160 V N 6.740 126.743 119.914 0.149 0.000 2.294 160 V HA 0.419 4.537 4.120 -0.004 0.000 0.272 160 V C -0.585 175.640 176.094 0.219 0.000 1.027 160 V CA -0.843 61.556 62.300 0.165 0.000 0.823 160 V CB 0.690 32.622 31.823 0.182 0.000 1.030 160 V HN 0.709 nan 8.190 nan 0.000 0.457 161 L N 5.767 127.097 121.223 0.177 0.000 2.265 161 L HA 0.495 4.833 4.340 -0.004 0.000 0.288 161 L C 0.101 177.029 176.870 0.096 0.000 1.058 161 L CA 0.494 55.458 54.840 0.206 0.000 0.809 161 L CB 0.202 42.423 42.059 0.271 0.000 1.179 161 L HN 0.368 nan 8.230 nan 0.000 0.429 162 F N 3.454 123.393 119.950 -0.017 0.000 2.415 162 F HA 0.631 5.156 4.527 -0.004 0.000 0.220 162 F C 0.455 176.157 175.800 -0.163 0.000 0.876 162 F CA -0.347 57.611 58.000 -0.070 0.000 1.067 162 F CB 0.384 39.384 39.000 -0.001 0.000 2.152 162 F HN 0.131 nan 8.300 nan 0.000 0.651 163 I N 0.320 120.948 120.570 0.095 0.000 2.725 163 I HA 0.112 4.280 4.170 -0.004 0.000 0.289 163 I C -1.870 174.243 176.117 -0.008 0.000 1.654 163 I CA -0.724 60.555 61.300 -0.036 0.000 1.151 163 I CB 1.074 38.996 38.000 -0.130 0.000 1.603 163 I HN 0.581 nan 8.210 nan 0.000 0.441 164 K N 4.503 124.882 120.400 -0.034 0.000 2.609 164 K HA 0.435 4.753 4.320 -0.004 0.000 0.261 164 K C -0.236 176.429 176.600 0.107 0.000 0.945 164 K CA -1.089 55.211 56.287 0.021 0.000 0.898 164 K CB 1.212 33.733 32.500 0.035 0.000 1.349 164 K HN 0.431 nan 8.250 nan 0.000 0.420 165 R N 0.528 121.090 120.500 0.104 0.000 2.204 165 R HA -0.188 4.149 4.340 -0.004 0.000 0.253 165 R C 0.911 177.321 176.300 0.182 0.000 1.172 165 R CA 2.283 58.457 56.100 0.123 0.000 0.994 165 R CB -0.439 29.896 30.300 0.058 0.000 0.874 165 R HN 0.852 nan 8.270 nan 0.000 0.462 166 S N -2.894 112.944 115.700 0.231 0.000 3.497 166 S HA 0.267 4.735 4.470 -0.004 0.000 0.319 166 S C 0.321 175.094 174.600 0.288 0.000 1.195 166 S CA -0.950 57.357 58.200 0.178 0.000 1.118 166 S CB 0.617 63.826 63.200 0.015 0.000 1.495 166 S HN -0.141 nan 8.310 nan 0.000 0.655 167 M N 1.233 120.884 119.600 0.084 0.000 2.491 167 M HA 0.493 4.971 4.480 -0.004 0.000 0.259 167 M C 1.146 177.464 176.300 0.030 0.000 1.163 167 M CA 0.491 55.806 55.300 0.025 0.000 1.109 167 M CB -0.914 31.680 32.600 -0.010 0.000 1.353 167 M HN 0.868 nan 8.290 nan 0.000 0.500 168 A N 1.830 124.681 122.820 0.051 0.000 2.639 168 A HA 0.156 4.474 4.320 -0.004 0.000 0.229 168 A C 1.036 178.704 177.584 0.140 0.000 1.062 168 A CA 0.730 52.815 52.037 0.080 0.000 0.761 168 A CB -0.131 18.909 19.000 0.066 0.000 0.988 168 A HN 0.563 nan 8.150 nan 0.000 0.510 169 S N 1.385 117.177 115.700 0.154 0.000 2.598 169 S HA 0.714 5.182 4.470 -0.004 0.000 0.267 169 S C 0.789 175.498 174.600 0.182 0.000 1.189 169 S CA -0.173 58.149 58.200 0.204 0.000 1.010 169 S CB 0.579 63.874 63.200 0.159 0.000 1.084 169 S HN 1.550 nan 8.310 nan 0.000 0.541 170 G N -1.220 107.689 108.800 0.182 0.000 2.940 170 G HA2 0.367 4.325 3.960 -0.004 0.000 0.164 170 G HA3 0.367 4.325 3.960 -0.004 0.000 0.164 170 G C 0.260 175.266 174.900 0.176 0.000 1.326 170 G CA -0.378 44.841 45.100 0.198 0.000 1.020 170 G HN 0.729 nan 8.290 nan 0.000 0.586 171 Y N 1.038 121.381 120.300 0.072 0.000 2.114 171 Y HA -0.161 4.387 4.550 -0.004 0.000 0.282 171 Y C 3.002 178.920 175.900 0.030 0.000 1.165 171 Y CA 2.657 60.777 58.100 0.034 0.000 1.148 171 Y CB -0.428 38.027 38.460 -0.009 0.000 0.972 171 Y HN 0.350 nan 8.280 nan 0.000 0.504 172 A N -0.246 122.663 122.820 0.149 0.000 1.873 172 A HA -0.040 4.277 4.320 -0.004 0.000 0.218 172 A C 2.050 179.632 177.584 -0.004 0.000 1.193 172 A CA 2.228 54.307 52.037 0.069 0.000 0.629 172 A CB -1.583 17.468 19.000 0.084 0.000 0.826 172 A HN 1.207 nan 8.150 nan 0.000 0.447 173 G N -2.167 106.644 108.800 0.018 0.000 2.164 173 G HA2 0.119 4.077 3.960 -0.004 0.000 0.212 173 G HA3 0.119 4.077 3.960 -0.004 0.000 0.212 173 G C 0.112 175.031 174.900 0.032 0.000 1.031 173 G CA 0.504 45.611 45.100 0.012 0.000 0.730 173 G HN 2.019 nan 8.290 nan 0.000 0.501 174 V N -3.207 116.737 119.914 0.050 0.000 3.007 174 V HA 0.889 5.007 4.120 -0.004 0.000 0.311 174 V C -0.032 176.105 176.094 0.071 0.000 1.120 174 V CA -0.949 61.380 62.300 0.047 0.000 0.980 174 V CB 2.056 33.892 31.823 0.021 0.000 1.033 174 V HN 0.474 nan 8.190 nan 0.000 0.429 175 E N 2.487 122.740 120.200 0.088 0.000 2.349 175 E HA 0.266 4.614 4.350 -0.004 0.000 0.265 175 E C -0.479 176.095 176.600 -0.042 0.000 1.064 175 E CA -0.579 55.907 56.400 0.143 0.000 0.886 175 E CB 0.867 30.717 29.700 0.250 0.000 1.036 175 E HN 0.828 nan 8.360 nan 0.000 0.413 176 N N 2.920 121.472 118.700 -0.246 0.000 2.462 176 N HA 0.002 4.740 4.740 -0.004 0.000 0.242 176 N C -0.047 175.099 175.510 -0.606 0.000 1.010 176 N CA -0.073 52.584 53.050 -0.655 0.000 0.939 176 N CB 0.912 38.451 38.487 -1.579 0.000 1.127 176 N HN 0.479 nan 8.380 nan 0.000 0.509 177 E N 2.625 122.546 120.200 -0.466 0.000 2.396 177 E HA -0.165 4.183 4.350 -0.004 0.000 0.200 177 E C 1.331 177.618 176.600 -0.522 0.000 1.023 177 E CA 0.344 56.395 56.400 -0.582 0.000 0.857 177 E CB 0.297 29.791 29.700 -0.344 0.000 0.775 177 E HN 0.640 nan 8.360 nan 0.000 0.525 178 L N -0.185 120.786 121.223 -0.420 0.000 2.313 178 L HA -0.077 4.261 4.340 -0.004 0.000 0.214 178 L C 1.816 178.534 176.870 -0.254 0.000 1.119 178 L CA 0.182 54.874 54.840 -0.248 0.000 0.809 178 L CB -0.061 41.937 42.059 -0.102 0.000 0.933 178 L HN -0.034 nan 8.230 nan 0.000 0.449 179 F N 0.862 120.547 119.950 -0.442 0.000 2.046 179 F HA -0.208 4.317 4.527 -0.004 0.000 0.297 179 F C 1.122 176.840 175.800 -0.136 0.000 1.123 179 F CA 0.820 58.564 58.000 -0.426 0.000 1.199 179 F CB -1.016 37.871 39.000 -0.189 0.000 0.972 179 F HN 0.031 nan 8.300 nan 0.000 0.474 180 F N 1.056 121.065 119.950 0.097 0.000 2.291 180 F HA 0.627 5.152 4.527 -0.004 0.000 0.368 180 F C -0.081 175.741 175.800 0.036 0.000 1.085 180 F CA -1.315 56.715 58.000 0.051 0.000 1.165 180 F CB 0.011 39.043 39.000 0.054 0.000 1.429 180 F HN 0.031 nan 8.300 nan 0.000 0.503 181 R N 2.247 122.813 120.500 0.109 0.000 2.736 181 R HA 0.257 4.595 4.340 -0.004 0.000 0.250 181 R C 0.319 176.659 176.300 0.066 0.000 1.098 181 R CA -0.724 55.413 56.100 0.061 0.000 0.978 181 R CB 0.432 30.721 30.300 -0.018 0.000 1.263 181 R HN 0.418 nan 8.270 nan 0.000 0.460 182 N N 3.069 121.806 118.700 0.063 0.000 1.524 182 N HA -0.393 4.345 4.740 -0.004 0.000 0.117 182 N C -0.445 175.104 175.510 0.065 0.000 0.436 182 N CA 2.464 55.548 53.050 0.058 0.000 0.787 182 N CB -1.073 37.441 38.487 0.044 0.000 0.665 182 N HN 0.854 nan 8.380 nan 0.000 1.384 183 N N 1.107 119.847 118.700 0.066 0.000 3.105 183 N HA 0.294 5.032 4.740 -0.004 0.000 0.256 183 N C -0.991 174.586 175.510 0.111 0.000 1.174 183 N CA -0.045 53.054 53.050 0.081 0.000 1.030 183 N CB 0.730 39.261 38.487 0.073 0.000 1.305 183 N HN 0.280 nan 8.380 nan 0.000 0.509 184 T N 1.475 116.101 114.554 0.121 0.000 3.097 184 T HA 0.275 4.622 4.350 -0.004 0.000 0.332 184 T C -0.887 173.896 174.700 0.138 0.000 1.269 184 T CA -0.609 61.590 62.100 0.165 0.000 1.076 184 T CB 1.704 70.651 68.868 0.132 0.000 1.209 184 T HN 0.076 nan 8.240 nan 0.000 0.474 185 M N 3.150 122.859 119.600 0.181 0.000 2.508 185 M HA 0.580 5.058 4.480 -0.004 0.000 0.327 185 M C -0.655 175.669 176.300 0.040 0.000 1.160 185 M CA -0.796 54.573 55.300 0.114 0.000 0.980 185 M CB 1.713 34.395 32.600 0.136 0.000 1.693 185 M HN 0.456 nan 8.290 nan 0.000 0.452 186 M N 4.568 124.103 119.600 -0.107 0.000 2.236 186 M HA 0.258 4.736 4.480 -0.004 0.000 0.228 186 M C -1.020 175.007 176.300 -0.455 0.000 0.906 186 M CA -0.768 54.275 55.300 -0.430 0.000 0.761 186 M CB -0.087 32.080 32.600 -0.722 0.000 1.439 186 M HN 0.355 nan 8.290 nan 0.000 0.394 187 L N 2.527 123.624 121.223 -0.210 0.000 2.451 187 L HA 0.200 4.537 4.340 -0.004 0.000 0.272 187 L C -0.183 176.626 176.870 -0.102 0.000 1.258 187 L CA 0.427 55.221 54.840 -0.078 0.000 1.132 187 L CB -1.544 40.526 42.059 0.018 0.000 1.361 187 L HN 0.251 nan 8.230 nan 0.000 0.438 188 F N 1.938 121.889 119.950 0.002 0.000 2.557 188 F HA 0.459 4.984 4.527 -0.004 0.000 0.384 188 F C 1.320 177.116 175.800 -0.008 0.000 1.057 188 F CA 0.769 58.756 58.000 -0.021 0.000 1.169 188 F CB 0.136 39.113 39.000 -0.039 0.000 1.070 188 F HN 0.562 nan 8.300 nan 0.000 0.554 189 G N 2.872 111.775 108.800 0.171 0.000 2.368 189 G HA2 0.065 4.023 3.960 -0.004 0.000 0.269 189 G HA3 0.065 4.023 3.960 -0.004 0.000 0.269 189 G C -2.027 172.909 174.900 0.059 0.000 1.291 189 G CA -0.968 44.192 45.100 0.100 0.000 0.903 189 G HN 0.478 nan 8.290 nan 0.000 0.483 190 D N 0.585 121.010 120.400 0.041 0.000 2.177 190 D HA 0.530 5.167 4.640 -0.004 0.000 0.247 190 D C 1.510 177.822 176.300 0.019 0.000 1.063 190 D CA 0.294 54.308 54.000 0.022 0.000 0.867 190 D CB 1.889 42.699 40.800 0.018 0.000 1.168 190 D HN 0.624 nan 8.370 nan 0.000 0.445 191 A N 4.934 127.755 122.820 0.001 0.000 1.908 191 A HA -0.208 4.110 4.320 -0.004 0.000 0.218 191 A C 2.049 179.650 177.584 0.029 0.000 1.181 191 A CA 1.527 53.563 52.037 -0.001 0.000 0.627 191 A CB -0.311 18.670 19.000 -0.031 0.000 0.818 191 A HN 0.719 nan 8.150 nan 0.000 0.445 192 K N -0.350 120.067 120.400 0.028 0.000 2.062 192 K HA -0.121 4.197 4.320 -0.004 0.000 0.205 192 K C 2.050 178.680 176.600 0.049 0.000 1.051 192 K CA 1.526 57.840 56.287 0.044 0.000 0.941 192 K CB -0.135 32.388 32.500 0.039 0.000 0.719 192 K HN 0.484 nan 8.250 nan 0.000 0.440 193 K N 0.029 120.453 120.400 0.040 0.000 1.991 193 K HA -0.030 4.288 4.320 -0.004 0.000 0.207 193 K C 2.096 178.726 176.600 0.049 0.000 1.045 193 K CA 1.191 57.502 56.287 0.039 0.000 0.937 193 K CB -0.087 32.432 32.500 0.032 0.000 0.720 193 K HN 0.088 nan 8.250 nan 0.000 0.438 194 M N 1.051 120.684 119.600 0.055 0.000 2.426 194 M HA -0.131 4.347 4.480 -0.004 0.000 0.261 194 M C 1.551 177.916 176.300 0.108 0.000 1.068 194 M CA 1.604 56.948 55.300 0.072 0.000 1.066 194 M CB -0.807 31.834 32.600 0.067 0.000 1.399 194 M HN 0.213 nan 8.290 nan 0.000 0.449 195 T N -1.547 113.077 114.554 0.115 0.000 3.033 195 T HA -0.024 4.324 4.350 -0.004 0.000 0.248 195 T C 1.637 176.387 174.700 0.083 0.000 1.040 195 T CA 0.571 62.764 62.100 0.154 0.000 1.133 195 T CB 0.181 69.159 68.868 0.184 0.000 0.895 195 T HN 0.253 nan 8.240 nan 0.000 0.465 196 E N 1.808 122.046 120.200 0.064 0.000 2.070 196 E HA -0.204 4.143 4.350 -0.004 0.000 0.197 196 E C 2.270 178.883 176.600 0.022 0.000 1.004 196 E CA 1.597 58.021 56.400 0.041 0.000 0.805 196 E CB -0.067 29.654 29.700 0.036 0.000 0.744 196 E HN 0.530 nan 8.360 nan 0.000 0.451 197 Q N -0.232 119.581 119.800 0.021 0.000 2.016 197 Q HA -0.106 4.232 4.340 -0.004 0.000 0.200 197 Q C 2.418 178.408 176.000 -0.017 0.000 0.978 197 Q CA 1.512 57.316 55.803 0.002 0.000 0.833 197 Q CB -0.202 28.540 28.738 0.006 0.000 0.895 197 Q HN 0.359 nan 8.270 nan 0.000 0.427 198 I N 0.634 121.200 120.570 -0.007 0.000 2.185 198 I HA -0.319 3.849 4.170 -0.004 0.000 0.246 198 I C 2.180 178.261 176.117 -0.061 0.000 1.088 198 I CA 1.085 62.360 61.300 -0.041 0.000 1.347 198 I CB -0.428 37.560 38.000 -0.020 0.000 1.041 198 I HN 0.073 nan 8.210 nan 0.000 0.415 199 V N 0.376 120.269 119.914 -0.037 0.000 2.490 199 V HA -0.311 3.807 4.120 -0.004 0.000 0.250 199 V C 2.395 178.466 176.094 -0.039 0.000 1.061 199 V CA 2.078 64.355 62.300 -0.039 0.000 1.064 199 V CB -0.782 31.033 31.823 -0.012 0.000 0.670 199 V HN 0.545 nan 8.190 nan 0.000 0.461 200 Q N 0.768 120.548 119.800 -0.034 0.000 1.969 200 Q HA -0.058 4.280 4.340 -0.004 0.000 0.198 200 Q C 1.857 177.826 176.000 -0.053 0.000 0.978 200 Q CA 1.595 57.378 55.803 -0.034 0.000 0.830 200 Q CB -0.335 28.388 28.738 -0.025 0.000 0.896 200 Q HN 0.561 nan 8.270 nan 0.000 0.431 201 A N -0.015 122.761 122.820 -0.074 0.000 2.150 201 A HA 0.031 4.349 4.320 -0.004 0.000 0.220 201 A C 1.204 178.710 177.584 -0.131 0.000 1.356 201 A CA 0.417 52.385 52.037 -0.114 0.000 1.145 201 A CB -0.474 18.430 19.000 -0.160 0.000 0.826 201 A HN 0.592 nan 8.150 nan 0.000 0.524 202 M N -1.119 118.427 119.600 -0.090 0.000 2.379 202 M HA 0.168 4.646 4.480 -0.004 0.000 0.268 202 M C 0.114 176.383 176.300 -0.053 0.000 1.185 202 M CA 0.053 55.305 55.300 -0.081 0.000 1.121 202 M CB 0.338 32.889 32.600 -0.080 0.000 1.608 202 M HN 0.450 nan 8.290 nan 0.000 0.569 203 N N 0.000 118.674 118.700 -0.043 0.000 1.763 203 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 203 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 203 N CB 0.000 38.473 38.487 -0.023 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667