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 2fsv_1_C DATA FIRST_RESID 30 DATA SEQUENCE SVKAGSAEDA AFIMKNASKV IIVPGYGMAV AQAQHALREM ADVLKKEGVE DATA SEQUENCE VSYAIHPVAG RMPGHMNVLL AEANVPYDEV FELEEINSSF QTADVAFVIG DATA SEQUENCE ANDVTNPAAK TDPSSPIYGM PILDVWKAGT 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 0.000 174.778 174.600 0.296 0.000 1.055 30 S CA 0.000 58.343 58.200 0.239 0.000 1.107 30 S CB 0.000 63.336 63.200 0.226 0.000 0.593 31 V N 3.891 123.976 119.914 0.285 0.000 2.427 31 V HA 0.315 4.432 4.120 -0.004 0.000 0.268 31 V C -0.354 175.830 176.094 0.151 0.000 1.046 31 V CA 0.297 62.724 62.300 0.212 0.000 0.970 31 V CB 0.465 32.429 31.823 0.234 0.000 1.001 31 V HN 0.327 nan 8.190 nan 0.000 0.476 32 K N 4.695 125.158 120.400 0.105 0.000 2.206 32 K HA 0.580 4.897 4.320 -0.004 0.000 0.268 32 K C 0.220 176.844 176.600 0.039 0.000 1.111 32 K CA -0.095 56.238 56.287 0.077 0.000 0.955 32 K CB 1.085 33.626 32.500 0.067 0.000 1.406 32 K HN 0.779 nan 8.250 nan 0.000 0.427 33 A N 2.282 125.149 122.820 0.080 0.000 2.354 33 A HA 0.661 4.979 4.320 -0.004 0.000 0.269 33 A C 0.399 177.999 177.584 0.027 0.000 1.109 33 A CA -0.150 51.924 52.037 0.060 0.000 0.800 33 A CB 0.824 19.970 19.000 0.244 0.000 1.045 33 A HN 0.736 nan 8.150 nan 0.000 0.489 34 G N -0.317 108.465 108.800 -0.029 0.000 2.949 34 G HA2 0.664 4.622 3.960 -0.004 0.000 0.285 34 G HA3 0.664 4.622 3.960 -0.004 0.000 0.285 34 G C -0.305 174.594 174.900 -0.002 0.000 1.395 34 G CA 0.230 45.324 45.100 -0.009 0.000 0.901 34 G HN 1.545 nan 8.290 nan 0.000 0.519 35 S N -1.907 113.799 115.700 0.011 0.000 2.745 35 S HA 0.689 5.157 4.470 -0.004 0.000 0.306 35 S C 1.408 176.016 174.600 0.013 0.000 1.137 35 S CA 0.418 58.632 58.200 0.024 0.000 0.900 35 S CB 1.388 64.616 63.200 0.047 0.000 1.176 35 S HN 1.588 nan 8.310 nan 0.000 0.520 36 A N 0.424 123.260 122.820 0.026 0.000 1.969 36 A HA 0.024 4.341 4.320 -0.004 0.000 0.218 36 A C 1.834 179.432 177.584 0.022 0.000 1.169 36 A CA 1.718 53.770 52.037 0.025 0.000 0.635 36 A CB -1.223 17.797 19.000 0.033 0.000 0.810 36 A HN 0.873 nan 8.150 nan 0.000 0.445 37 E N 0.595 120.825 120.200 0.050 0.000 2.110 37 E HA -0.144 4.204 4.350 -0.004 0.000 0.193 37 E C 1.498 178.174 176.600 0.126 0.000 0.988 37 E CA 1.359 57.817 56.400 0.097 0.000 0.804 37 E CB -0.163 29.608 29.700 0.117 0.000 0.745 37 E HN 0.568 nan 8.360 nan 0.000 0.458 38 D N 0.336 120.767 120.400 0.053 0.000 2.084 38 D HA -0.148 4.489 4.640 -0.004 0.000 0.194 38 D C 1.936 177.918 176.300 -0.531 0.000 0.990 38 D CA 1.569 55.484 54.000 -0.141 0.000 0.826 38 D CB -0.462 40.304 40.800 -0.057 0.000 0.971 38 D HN 0.206 nan 8.370 nan 0.000 0.453 39 A N 1.250 123.920 122.820 -0.249 0.000 1.940 39 A HA -0.105 4.212 4.320 -0.004 0.000 0.219 39 A C 2.332 179.777 177.584 -0.231 0.000 1.176 39 A CA 2.396 54.309 52.037 -0.207 0.000 0.631 39 A CB -0.721 18.261 19.000 -0.030 0.000 0.814 39 A HN 0.250 nan 8.150 nan 0.000 0.446 40 A N -0.050 122.679 122.820 -0.152 0.000 1.883 40 A HA -0.029 4.289 4.320 -0.004 0.000 0.217 40 A C 2.016 179.573 177.584 -0.044 0.000 1.186 40 A CA 1.800 53.793 52.037 -0.073 0.000 0.624 40 A CB -0.885 18.123 19.000 0.013 0.000 0.822 40 A HN 1.099 nan 8.150 nan 0.000 0.444 41 F N -0.590 119.352 119.950 -0.012 0.000 2.293 41 F HA 0.129 4.654 4.527 -0.004 0.000 0.297 41 F C 1.706 177.498 175.800 -0.012 0.000 1.089 41 F CA 0.611 58.604 58.000 -0.012 0.000 1.377 41 F CB -0.661 38.336 39.000 -0.005 0.000 1.051 41 F HN 0.117 nan 8.300 nan 0.000 0.511 42 I N 0.498 120.742 120.570 -0.542 0.000 2.226 42 I HA -0.279 3.888 4.170 -0.004 0.000 0.245 42 I C 2.466 178.513 176.117 -0.116 0.000 1.100 42 I CA 1.752 62.876 61.300 -0.293 0.000 1.374 42 I CB -0.450 37.319 38.000 -0.386 0.000 1.057 42 I HN 0.213 nan 8.210 nan 0.000 0.413 43 M N -0.312 119.205 119.600 -0.139 0.000 2.288 43 M HA -0.109 4.369 4.480 -0.004 0.000 0.266 43 M C 2.178 178.436 176.300 -0.071 0.000 1.072 43 M CA 1.383 56.616 55.300 -0.112 0.000 1.132 43 M CB -0.172 32.322 32.600 -0.177 0.000 1.386 43 M HN 0.061 nan 8.290 nan 0.000 0.432 44 K N 0.158 120.535 120.400 -0.039 0.000 2.155 44 K HA -0.046 4.271 4.320 -0.004 0.000 0.203 44 K C 1.480 178.091 176.600 0.019 0.000 1.052 44 K CA 0.864 57.147 56.287 -0.006 0.000 0.948 44 K CB -0.050 32.462 32.500 0.020 0.000 0.728 44 K HN 0.247 nan 8.250 nan 0.000 0.448 45 N N 0.817 119.548 118.700 0.052 0.000 2.396 45 N HA -0.035 4.703 4.740 -0.004 0.000 0.180 45 N C 0.314 175.840 175.510 0.028 0.000 1.028 45 N CA 0.420 53.505 53.050 0.059 0.000 0.893 45 N CB -0.113 38.443 38.487 0.116 0.000 0.967 45 N HN 0.114 nan 8.380 nan 0.000 0.440 46 A N 0.277 123.100 122.820 0.006 0.000 2.386 46 A HA 0.308 4.626 4.320 -0.004 0.000 0.248 46 A C 1.167 178.740 177.584 -0.018 0.000 1.082 46 A CA 0.044 52.075 52.037 -0.010 0.000 0.789 46 A CB 0.285 19.268 19.000 -0.028 0.000 1.025 46 A HN 0.300 nan 8.150 nan 0.000 0.490 47 S N -0.329 115.359 115.700 -0.020 0.000 2.523 47 S HA 0.265 4.732 4.470 -0.004 0.000 0.217 47 S C 0.298 174.875 174.600 -0.038 0.000 0.996 47 S CA 0.247 58.432 58.200 -0.025 0.000 0.921 47 S CB -0.065 63.123 63.200 -0.019 0.000 0.829 47 S HN 0.725 nan 8.310 nan 0.000 0.495 48 K N 0.848 121.221 120.400 -0.046 0.000 2.565 48 K HA 0.554 4.871 4.320 -0.004 0.000 0.251 48 K C -2.177 174.381 176.600 -0.070 0.000 0.956 48 K CA -0.469 55.781 56.287 -0.063 0.000 0.809 48 K CB 2.252 34.710 32.500 -0.070 0.000 1.267 48 K HN 0.049 nan 8.250 nan 0.000 0.438 49 V N 5.517 125.378 119.914 -0.088 0.000 2.531 49 V HA 0.481 4.598 4.120 -0.004 0.000 0.301 49 V C -0.459 175.566 176.094 -0.114 0.000 1.034 49 V CA -0.923 61.322 62.300 -0.092 0.000 0.865 49 V CB 1.702 33.450 31.823 -0.125 0.000 0.995 49 V HN 0.648 nan 8.190 nan 0.000 0.424 50 I N 5.681 126.204 120.570 -0.079 0.000 2.330 50 I HA 0.447 4.614 4.170 -0.004 0.000 0.289 50 I C -0.016 176.099 176.117 -0.004 0.000 1.001 50 I CA -0.293 60.951 61.300 -0.094 0.000 1.193 50 I CB 1.557 39.458 38.000 -0.165 0.000 1.345 50 I HN 0.452 nan 8.210 nan 0.000 0.461 51 I N 6.478 126.990 120.570 -0.097 0.000 2.371 51 I HA 0.206 4.374 4.170 -0.004 0.000 0.290 51 I C -0.057 176.114 176.117 0.090 0.000 1.028 51 I CA -0.489 60.809 61.300 -0.004 0.000 1.345 51 I CB 1.475 39.313 38.000 -0.271 0.000 1.407 51 I HN 0.192 nan 8.210 nan 0.000 0.501 52 V N 8.833 128.816 119.914 0.115 0.000 2.284 52 V HA 0.288 4.406 4.120 -0.004 0.000 0.274 52 V C -2.206 173.941 176.094 0.088 0.000 1.023 52 V CA -1.560 60.815 62.300 0.125 0.000 0.808 52 V CB 0.920 32.800 31.823 0.096 0.000 1.035 52 V HN 0.572 nan 8.190 nan 0.000 0.445 53 P HA 0.568 nan 4.420 nan 0.000 0.286 53 P C 0.018 177.368 177.300 0.083 0.000 1.261 53 P CA 0.147 63.310 63.100 0.105 0.000 0.821 53 P CB 2.392 34.182 31.700 0.149 0.000 1.013 54 G N 0.547 109.376 108.800 0.049 0.000 2.975 54 G HA2 0.180 4.138 3.960 -0.004 0.000 0.291 54 G HA3 0.180 4.138 3.960 -0.004 0.000 0.291 54 G C -0.354 174.567 174.900 0.035 0.000 1.334 54 G CA -0.413 44.721 45.100 0.056 0.000 0.843 54 G HN 0.321 nan 8.290 nan 0.000 0.548 55 Y N 0.969 121.220 120.300 -0.082 0.000 2.165 55 Y HA -0.093 4.455 4.550 -0.004 0.000 0.286 55 Y C 2.600 178.451 175.900 -0.082 0.000 1.155 55 Y CA 2.640 60.666 58.100 -0.125 0.000 1.164 55 Y CB -0.548 37.882 38.460 -0.050 0.000 0.978 55 Y HN 0.447 nan 8.280 nan 0.000 0.513 56 G N 0.127 108.853 108.800 -0.124 0.000 2.442 56 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.219 56 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.219 56 G C 1.764 176.562 174.900 -0.170 0.000 1.141 56 G CA 0.956 45.944 45.100 -0.188 0.000 0.763 56 G HN 0.414 nan 8.290 nan 0.000 0.554 57 M N 1.048 120.581 119.600 -0.112 0.000 2.108 57 M HA -0.076 4.401 4.480 -0.004 0.000 0.261 57 M C 2.822 179.055 176.300 -0.112 0.000 1.066 57 M CA 1.825 57.078 55.300 -0.078 0.000 1.107 57 M CB -0.572 32.008 32.600 -0.033 0.000 1.356 57 M HN 0.322 nan 8.290 nan 0.000 0.406 58 A N -0.558 122.151 122.820 -0.184 0.000 1.873 58 A HA -0.108 4.210 4.320 -0.004 0.000 0.215 58 A C 2.139 179.623 177.584 -0.167 0.000 1.186 58 A CA 1.811 53.743 52.037 -0.174 0.000 0.616 58 A CB -1.085 17.727 19.000 -0.313 0.000 0.823 58 A HN 0.376 nan 8.150 nan 0.000 0.442 59 V N -0.106 119.605 119.914 -0.339 0.000 2.282 59 V HA -0.280 3.837 4.120 -0.004 0.000 0.249 59 V C 2.912 178.929 176.094 -0.129 0.000 1.057 59 V CA 2.130 64.260 62.300 -0.284 0.000 1.032 59 V CB -1.151 30.423 31.823 -0.415 0.000 0.645 59 V HN 0.608 nan 8.190 nan 0.000 0.447 60 A N -1.699 121.054 122.820 -0.111 0.000 2.206 60 A HA -0.029 4.288 4.320 -0.004 0.000 0.211 60 A C 1.091 178.666 177.584 -0.015 0.000 1.158 60 A CA 0.283 52.291 52.037 -0.049 0.000 0.761 60 A CB -0.193 18.783 19.000 -0.039 0.000 0.801 60 A HN 0.589 nan 8.150 nan 0.000 0.473 61 Q N -2.335 117.452 119.800 -0.020 0.000 2.452 61 Q HA -0.253 4.085 4.340 -0.004 0.000 0.318 61 Q C 0.720 176.735 176.000 0.025 0.000 1.386 61 Q CA 0.783 56.592 55.803 0.011 0.000 0.872 61 Q CB -2.225 26.543 28.738 0.051 0.000 1.151 61 Q HN 0.867 nan 8.270 nan 0.000 0.417 62 A N 0.353 123.173 122.820 -0.001 0.000 2.307 62 A HA -0.043 4.274 4.320 -0.004 0.000 0.218 62 A C 1.958 179.549 177.584 0.012 0.000 1.228 62 A CA 0.541 52.592 52.037 0.024 0.000 0.857 62 A CB 0.137 19.153 19.000 0.027 0.000 0.897 62 A HN 0.515 nan 8.150 nan 0.000 0.495 63 Q N 0.200 119.953 119.800 -0.079 0.000 2.124 63 Q HA -0.224 4.114 4.340 -0.004 0.000 0.202 63 Q C 1.173 177.080 176.000 -0.156 0.000 0.977 63 Q CA 1.738 57.452 55.803 -0.148 0.000 0.850 63 Q CB -0.781 27.792 28.738 -0.274 0.000 0.901 63 Q HN 0.782 nan 8.270 nan 0.000 0.429 64 H N 0.962 120.053 119.070 0.035 0.000 2.363 64 H HA 0.171 4.726 4.556 -0.001 0.000 0.301 64 H C 2.203 177.550 175.328 0.032 0.000 1.074 64 H CA 1.328 57.392 56.048 0.025 0.000 1.354 64 H CB -0.132 29.639 29.762 0.015 0.000 1.397 64 H HN 0.466 nan 8.280 nan 0.000 0.516 65 A N 1.352 124.262 122.820 0.150 0.000 1.972 65 A HA -0.109 4.208 4.320 -0.004 0.000 0.219 65 A C 2.478 180.110 177.584 0.081 0.000 1.169 65 A CA 1.029 53.124 52.037 0.097 0.000 0.635 65 A CB -0.600 18.452 19.000 0.087 0.000 0.810 65 A HN 0.248 nan 8.150 nan 0.000 0.446 66 L N -0.310 120.970 121.223 0.095 0.000 2.027 66 L HA -0.066 4.272 4.340 -0.004 0.000 0.206 66 L C 2.427 179.364 176.870 0.112 0.000 1.074 66 L CA 2.105 57.017 54.840 0.120 0.000 0.745 66 L CB -0.586 41.578 42.059 0.174 0.000 0.898 66 L HN 0.383 nan 8.230 nan 0.000 0.433 67 R N -0.006 120.566 120.500 0.120 0.000 2.115 67 R HA -0.194 4.144 4.340 -0.004 0.000 0.230 67 R C 2.167 178.511 176.300 0.074 0.000 1.111 67 R CA 1.698 57.874 56.100 0.125 0.000 0.976 67 R CB -0.357 29.989 30.300 0.076 0.000 0.870 67 R HN 0.642 nan 8.270 nan 0.000 0.445 68 E N 0.120 120.356 120.200 0.059 0.000 2.085 68 E HA -0.219 4.129 4.350 -0.004 0.000 0.194 68 E C 2.025 178.627 176.600 0.003 0.000 0.994 68 E CA 1.352 57.773 56.400 0.034 0.000 0.801 68 E CB -0.102 29.622 29.700 0.040 0.000 0.743 68 E HN 0.291 nan 8.360 nan 0.000 0.453 69 M N -0.007 119.583 119.600 -0.016 0.000 2.175 69 M HA -0.124 4.353 4.480 -0.004 0.000 0.264 69 M C 2.184 178.420 176.300 -0.105 0.000 1.063 69 M CA 1.527 56.776 55.300 -0.083 0.000 1.119 69 M CB -0.056 32.453 32.600 -0.151 0.000 1.377 69 M HN 0.214 nan 8.290 nan 0.000 0.415 70 A N 0.069 122.850 122.820 -0.065 0.000 1.930 70 A HA -0.180 4.137 4.320 -0.004 0.000 0.217 70 A C 1.587 179.157 177.584 -0.023 0.000 1.175 70 A CA 1.998 54.002 52.037 -0.055 0.000 0.627 70 A CB -0.740 18.282 19.000 0.036 0.000 0.815 70 A HN 0.487 nan 8.150 nan 0.000 0.443 71 D N -0.256 120.144 120.400 -0.000 0.000 2.097 71 D HA -0.121 4.517 4.640 -0.004 0.000 0.197 71 D C 2.208 178.500 176.300 -0.014 0.000 0.984 71 D CA 1.913 55.914 54.000 0.002 0.000 0.826 71 D CB -0.385 40.421 40.800 0.010 0.000 0.973 71 D HN 0.413 nan 8.370 nan 0.000 0.460 72 V N -1.170 118.730 119.914 -0.024 0.000 2.759 72 V HA -0.108 4.009 4.120 -0.004 0.000 0.256 72 V C 2.080 178.150 176.094 -0.040 0.000 1.080 72 V CA 0.919 63.202 62.300 -0.029 0.000 1.101 72 V CB -0.483 31.322 31.823 -0.030 0.000 0.698 72 V HN 0.009 nan 8.190 nan 0.000 0.477 73 L N 0.251 121.440 121.223 -0.057 0.000 2.068 73 L HA 0.090 4.427 4.340 -0.004 0.000 0.204 73 L C 2.625 179.469 176.870 -0.044 0.000 1.076 73 L CA 1.705 56.505 54.840 -0.066 0.000 0.753 73 L CB -0.968 41.027 42.059 -0.107 0.000 0.910 73 L HN 0.275 nan 8.230 nan 0.000 0.439 74 K N -0.660 119.721 120.400 -0.031 0.000 2.148 74 K HA -0.183 4.134 4.320 -0.004 0.000 0.204 74 K C 2.080 178.673 176.600 -0.012 0.000 1.050 74 K CA 0.843 57.121 56.287 -0.016 0.000 0.942 74 K CB -0.037 32.463 32.500 -0.000 0.000 0.724 74 K HN 0.159 nan 8.250 nan 0.000 0.446 75 K N 1.330 121.723 120.400 -0.012 0.000 2.148 75 K HA -0.179 4.139 4.320 -0.004 0.000 0.204 75 K C 1.728 178.322 176.600 -0.011 0.000 1.050 75 K CA 1.273 57.555 56.287 -0.009 0.000 0.942 75 K CB 0.170 32.665 32.500 -0.009 0.000 0.724 75 K HN -0.056 nan 8.250 nan 0.000 0.446 76 E N -0.643 119.547 120.200 -0.016 0.000 2.418 76 E HA -0.056 4.292 4.350 -0.004 0.000 0.197 76 E C 0.765 177.357 176.600 -0.013 0.000 1.026 76 E CA 0.984 57.376 56.400 -0.014 0.000 0.862 76 E CB 0.089 29.778 29.700 -0.019 0.000 0.799 76 E HN 0.524 nan 8.360 nan 0.000 0.518 77 G N -0.896 107.896 108.800 -0.014 0.000 2.179 77 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.220 77 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.220 77 G C 0.081 174.971 174.900 -0.018 0.000 0.990 77 G CA 0.142 45.235 45.100 -0.013 0.000 0.646 77 G HN 0.183 nan 8.290 nan 0.000 0.517 78 V N 2.643 122.542 119.914 -0.025 0.000 2.555 78 V HA 0.422 4.539 4.120 -0.004 0.000 0.286 78 V C 0.769 176.842 176.094 -0.035 0.000 1.044 78 V CA -0.053 62.225 62.300 -0.035 0.000 1.026 78 V CB 1.328 33.120 31.823 -0.050 0.000 0.981 78 V HN 0.529 nan 8.190 nan 0.000 0.480 79 E N 4.316 124.494 120.200 -0.036 0.000 2.229 79 E HA 0.534 4.881 4.350 -0.004 0.000 0.283 79 E C -1.213 175.358 176.600 -0.048 0.000 1.030 79 E CA -0.585 55.797 56.400 -0.030 0.000 0.836 79 E CB 1.586 31.269 29.700 -0.028 0.000 1.068 79 E HN 0.344 nan 8.360 nan 0.000 0.401 80 V N 2.670 122.563 119.914 -0.034 0.000 2.555 80 V HA 0.433 4.551 4.120 -0.004 0.000 0.302 80 V C -0.222 175.863 176.094 -0.015 0.000 1.038 80 V CA -0.634 61.621 62.300 -0.074 0.000 0.887 80 V CB 1.796 33.558 31.823 -0.102 0.000 0.991 80 V HN 0.788 nan 8.190 nan 0.000 0.434 81 S N 2.007 117.662 115.700 -0.075 0.000 2.667 81 S HA 0.817 5.284 4.470 -0.004 0.000 0.292 81 S C -1.745 172.816 174.600 -0.065 0.000 1.126 81 S CA -0.551 57.705 58.200 0.094 0.000 0.881 81 S CB 1.788 65.020 63.200 0.054 0.000 1.132 81 S HN 0.530 nan 8.310 nan 0.000 0.492 82 Y N 0.670 121.087 120.300 0.195 0.000 2.350 82 Y HA 0.640 5.187 4.550 -0.004 0.000 0.338 82 Y C 0.078 176.087 175.900 0.181 0.000 0.961 82 Y CA -0.900 57.291 58.100 0.152 0.000 1.100 82 Y CB 1.494 40.023 38.460 0.115 0.000 1.179 82 Y HN 0.744 nan 8.280 nan 0.000 0.454 83 A N 4.516 127.489 122.820 0.256 0.000 2.253 83 A HA 0.726 5.044 4.320 -0.004 0.000 0.316 83 A C -1.033 176.695 177.584 0.240 0.000 1.327 83 A CA -0.486 51.685 52.037 0.224 0.000 0.917 83 A CB -0.369 18.761 19.000 0.217 0.000 1.162 83 A HN 0.607 nan 8.150 nan 0.000 0.535 84 I N 3.408 124.102 120.570 0.208 0.000 2.330 84 I HA 0.209 4.377 4.170 -0.004 0.000 0.289 84 I C 0.554 176.773 176.117 0.169 0.000 1.001 84 I CA -0.197 61.212 61.300 0.181 0.000 1.193 84 I CB 0.944 39.023 38.000 0.132 0.000 1.345 84 I HN 0.665 nan 8.210 nan 0.000 0.461 85 H N 8.490 127.622 119.070 0.103 0.000 2.652 85 H HA 0.194 4.748 4.556 -0.004 0.000 0.349 85 H C -1.592 173.773 175.328 0.060 0.000 1.099 85 H CA -1.431 54.666 56.048 0.082 0.000 1.417 85 H CB 1.726 31.534 29.762 0.076 0.000 1.457 85 H HN 0.377 nan 8.280 nan 0.000 0.568 86 P HA -0.166 nan 4.420 nan 0.000 0.217 86 P C 0.891 178.270 177.300 0.131 0.000 1.148 86 P CA 1.341 64.446 63.100 0.008 0.000 0.828 86 P CB 0.156 31.804 31.700 -0.086 0.000 0.783 87 V N -4.776 115.330 119.914 0.321 0.000 2.915 87 V HA 0.681 4.798 4.120 -0.004 0.000 0.364 87 V C 0.536 176.702 176.094 0.120 0.000 1.354 87 V CA -1.079 61.330 62.300 0.182 0.000 1.213 87 V CB -0.543 31.348 31.823 0.114 0.000 1.268 87 V HN 0.014 nan 8.190 nan 0.000 0.557 88 A N 0.772 123.690 122.820 0.162 0.000 2.445 88 A HA 0.718 5.036 4.320 -0.004 0.000 0.242 88 A C 1.310 178.937 177.584 0.072 0.000 1.075 88 A CA 0.964 53.053 52.037 0.087 0.000 0.777 88 A CB -0.314 18.762 19.000 0.126 0.000 1.013 88 A HN 2.250 nan 8.150 nan 0.000 0.493 89 G N 1.114 109.937 108.800 0.039 0.000 2.525 89 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.248 89 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.248 89 G C 0.381 175.276 174.900 -0.009 0.000 1.238 89 G CA 0.284 45.410 45.100 0.044 0.000 0.926 89 G HN 0.905 nan 8.290 nan 0.000 0.574 90 R N -0.205 120.432 120.500 0.229 0.000 2.531 90 R HA 0.299 4.637 4.340 -0.004 0.000 0.316 90 R C 0.893 177.174 176.300 -0.032 0.000 0.955 90 R CA 1.217 57.274 56.100 -0.071 0.000 1.120 90 R CB 0.077 30.263 30.300 -0.189 0.000 1.361 90 R HN 0.838 nan 8.270 nan 0.000 0.534 91 M N -1.399 118.228 119.600 0.044 0.000 2.618 91 M HA 0.630 5.108 4.480 -0.004 0.000 0.281 91 M C -2.835 173.476 176.300 0.018 0.000 1.267 91 M CA -2.193 53.084 55.300 -0.039 0.000 0.845 91 M CB 2.144 34.657 32.600 -0.145 0.000 1.732 91 M HN -0.344 nan 8.290 nan 0.000 0.461 92 P HA 0.222 nan 4.420 nan 0.000 0.264 92 P C 0.734 178.053 177.300 0.030 0.000 1.193 92 P CA 1.258 64.369 63.100 0.018 0.000 0.763 92 P CB 0.418 32.118 31.700 -0.001 0.000 0.810 93 G N 1.548 110.382 108.800 0.057 0.000 2.198 93 G HA2 -0.359 3.599 3.960 -0.004 0.000 0.260 93 G HA3 -0.359 3.599 3.960 -0.004 0.000 0.260 93 G C 0.926 175.895 174.900 0.116 0.000 1.025 93 G CA 0.691 45.831 45.100 0.066 0.000 0.769 93 G HN 0.754 nan 8.290 nan 0.000 0.507 94 H N -0.961 118.131 119.070 0.037 0.000 2.357 94 H HA 0.019 4.573 4.556 -0.004 0.000 0.301 94 H C 2.738 178.097 175.328 0.052 0.000 1.082 94 H CA 1.439 57.517 56.048 0.050 0.000 1.342 94 H CB 0.076 29.879 29.762 0.068 0.000 1.389 94 H HN 0.424 nan 8.280 nan 0.000 0.511 95 M N 0.290 120.002 119.600 0.186 0.000 2.200 95 M HA -0.107 4.371 4.480 -0.004 0.000 0.265 95 M C 1.751 178.094 176.300 0.071 0.000 1.066 95 M CA 1.157 56.513 55.300 0.093 0.000 1.127 95 M CB -1.021 31.630 32.600 0.085 0.000 1.379 95 M HN 0.354 nan 8.290 nan 0.000 0.420 96 N N 0.398 119.146 118.700 0.080 0.000 2.043 96 N HA -0.158 4.580 4.740 -0.004 0.000 0.193 96 N C 1.782 177.324 175.510 0.053 0.000 1.037 96 N CA 1.443 54.532 53.050 0.065 0.000 0.851 96 N CB -0.317 38.215 38.487 0.075 0.000 1.027 96 N HN 0.121 nan 8.380 nan 0.000 0.422 97 V N 1.064 121.017 119.914 0.065 0.000 2.407 97 V HA -0.137 3.980 4.120 -0.004 0.000 0.248 97 V C 1.669 177.775 176.094 0.021 0.000 1.055 97 V CA 1.477 63.804 62.300 0.046 0.000 1.049 97 V CB -0.320 31.533 31.823 0.049 0.000 0.662 97 V HN 0.290 nan 8.190 nan 0.000 0.455 98 L N -0.971 120.268 121.223 0.027 0.000 2.095 98 L HA -0.076 4.262 4.340 -0.004 0.000 0.204 98 L C 2.439 179.248 176.870 -0.102 0.000 1.080 98 L CA 1.278 56.100 54.840 -0.029 0.000 0.759 98 L CB -0.527 41.527 42.059 -0.008 0.000 0.914 98 L HN 0.292 nan 8.230 nan 0.000 0.439 99 L N -0.007 121.162 121.223 -0.090 0.000 2.083 99 L HA -0.174 4.164 4.340 -0.004 0.000 0.209 99 L C 2.920 179.688 176.870 -0.170 0.000 1.083 99 L CA 1.125 55.870 54.840 -0.159 0.000 0.752 99 L CB -0.770 41.164 42.059 -0.209 0.000 0.899 99 L HN 0.240 nan 8.230 nan 0.000 0.433 100 A N -0.150 122.593 122.820 -0.128 0.000 1.902 100 A HA -0.258 4.059 4.320 -0.004 0.000 0.217 100 A C 2.279 179.803 177.584 -0.101 0.000 1.181 100 A CA 1.801 53.747 52.037 -0.151 0.000 0.623 100 A CB -0.516 18.424 19.000 -0.099 0.000 0.818 100 A HN 0.474 nan 8.150 nan 0.000 0.443 101 E N -0.103 120.062 120.200 -0.059 0.000 2.118 101 E HA -0.141 4.206 4.350 -0.004 0.000 0.195 101 E C 1.791 178.420 176.600 0.049 0.000 0.992 101 E CA 1.006 57.409 56.400 0.004 0.000 0.804 101 E CB -0.210 29.500 29.700 0.017 0.000 0.741 101 E HN 0.541 nan 8.360 nan 0.000 0.458 102 A N 0.691 123.460 122.820 -0.085 0.000 2.238 102 A HA -0.028 4.290 4.320 -0.004 0.000 0.208 102 A C 0.809 178.393 177.584 -0.000 0.000 1.177 102 A CA 0.705 52.724 52.037 -0.031 0.000 0.804 102 A CB -0.275 18.603 19.000 -0.203 0.000 0.823 102 A HN 0.492 nan 8.150 nan 0.000 0.482 103 N N -1.569 117.098 118.700 -0.055 0.000 2.776 103 N HA -0.139 4.599 4.740 -0.004 0.000 0.249 103 N C -0.588 174.850 175.510 -0.119 0.000 1.111 103 N CA 0.847 53.846 53.050 -0.085 0.000 0.711 103 N CB -2.017 36.449 38.487 -0.036 0.000 1.065 103 N HN 0.159 nan 8.380 nan 0.000 0.556 104 V N 1.798 121.606 119.914 -0.176 0.000 2.479 104 V HA 0.256 4.374 4.120 -0.004 0.000 0.281 104 V C -1.465 174.473 176.094 -0.261 0.000 1.031 104 V CA -0.773 61.389 62.300 -0.230 0.000 1.038 104 V CB 0.852 32.421 31.823 -0.424 0.000 0.981 104 V HN 0.188 nan 8.190 nan 0.000 0.478 105 P HA 0.085 nan 4.420 nan 0.000 0.271 105 P C 0.058 177.274 177.300 -0.141 0.000 1.218 105 P CA -0.120 62.876 63.100 -0.172 0.000 0.780 105 P CB 0.680 32.336 31.700 -0.074 0.000 0.901 106 Y N 1.911 122.133 120.300 -0.130 0.000 2.274 106 Y HA -0.196 4.353 4.550 -0.002 0.000 0.290 106 Y C 2.077 177.842 175.900 -0.224 0.000 1.145 106 Y CA 2.002 60.002 58.100 -0.168 0.000 1.203 106 Y CB -1.165 37.216 38.460 -0.133 0.000 0.984 106 Y HN 0.420 nan 8.280 nan 0.000 0.533 107 D N -0.545 119.846 120.400 -0.014 0.000 2.371 107 D HA -0.142 4.496 4.640 -0.004 0.000 0.221 107 D C 1.082 177.286 176.300 -0.161 0.000 0.986 107 D CA 0.915 54.853 54.000 -0.102 0.000 0.899 107 D CB -0.527 40.264 40.800 -0.014 0.000 0.902 107 D HN 0.397 nan 8.370 nan 0.000 0.530 108 E N -0.476 119.676 120.200 -0.080 0.000 2.474 108 E HA 0.145 4.492 4.350 -0.004 0.000 0.195 108 E C -0.320 176.309 176.600 0.048 0.000 1.039 108 E CA -0.088 56.375 56.400 0.106 0.000 0.881 108 E CB 1.008 30.866 29.700 0.263 0.000 0.970 108 E HN 0.076 nan 8.360 nan 0.000 0.486 109 V N 1.641 121.362 119.914 -0.322 0.000 2.370 109 V HA 0.319 4.436 4.120 -0.004 0.000 0.283 109 V C -0.743 175.054 176.094 -0.494 0.000 1.023 109 V CA -0.401 61.778 62.300 -0.202 0.000 0.857 109 V CB 0.534 32.287 31.823 -0.116 0.000 0.985 109 V HN 0.023 nan 8.190 nan 0.000 0.443 110 F N 2.727 122.717 119.950 0.067 0.000 2.556 110 F HA 0.469 4.994 4.527 -0.004 0.000 0.314 110 F C 0.520 176.330 175.800 0.018 0.000 1.106 110 F CA -0.883 57.130 58.000 0.021 0.000 0.911 110 F CB 1.644 40.640 39.000 -0.007 0.000 1.190 110 F HN 0.612 nan 8.300 nan 0.000 0.448 111 E N 2.982 123.279 120.200 0.162 0.000 2.392 111 E HA 0.167 4.515 4.350 -0.004 0.000 0.256 111 E C 1.030 177.678 176.600 0.080 0.000 1.145 111 E CA -0.578 55.873 56.400 0.085 0.000 0.929 111 E CB 1.328 31.046 29.700 0.031 0.000 0.998 111 E HN 0.849 nan 8.360 nan 0.000 0.442 112 L N 1.175 122.414 121.223 0.027 0.000 2.021 112 L HA -0.278 4.060 4.340 -0.004 0.000 0.215 112 L C 2.201 179.083 176.870 0.019 0.000 1.074 112 L CA 2.046 56.895 54.840 0.016 0.000 0.760 112 L CB -0.201 41.798 42.059 -0.098 0.000 0.889 112 L HN 0.702 nan 8.230 nan 0.000 0.433 113 E N -0.755 119.446 120.200 0.000 0.000 2.274 113 E HA -0.206 4.141 4.350 -0.004 0.000 0.194 113 E C 2.009 178.610 176.600 0.002 0.000 0.996 113 E CA 0.991 57.390 56.400 -0.001 0.000 0.840 113 E CB 0.017 29.712 29.700 -0.009 0.000 0.772 113 E HN 0.623 nan 8.360 nan 0.000 0.491 114 E N 0.220 120.435 120.200 0.024 0.000 2.152 114 E HA -0.068 4.280 4.350 -0.004 0.000 0.192 114 E C 1.759 178.313 176.600 -0.076 0.000 0.983 114 E CA 0.641 57.056 56.400 0.025 0.000 0.818 114 E CB 0.264 30.060 29.700 0.159 0.000 0.758 114 E HN 0.209 nan 8.360 nan 0.000 0.467 115 I N 0.097 120.614 120.570 -0.089 0.000 4.227 115 I HA 0.013 4.181 4.170 -0.004 0.000 0.334 115 I C 1.360 177.331 176.117 -0.243 0.000 1.341 115 I CA 0.014 61.165 61.300 -0.249 0.000 1.123 115 I CB 0.401 38.248 38.000 -0.256 0.000 1.097 115 I HN -0.062 nan 8.210 nan 0.000 0.399 116 N N 0.996 119.669 118.700 -0.044 0.000 2.289 116 N HA -0.146 4.592 4.740 -0.004 0.000 0.184 116 N C 1.870 177.426 175.510 0.076 0.000 1.016 116 N CA 1.774 54.897 53.050 0.121 0.000 0.872 116 N CB 0.048 38.600 38.487 0.109 0.000 0.973 116 N HN 0.445 nan 8.380 nan 0.000 0.433 117 S N -2.024 113.649 115.700 -0.044 0.000 2.562 117 S HA 0.148 4.615 4.470 -0.004 0.000 0.221 117 S C 1.653 176.182 174.600 -0.118 0.000 0.975 117 S CA 0.116 58.279 58.200 -0.063 0.000 0.918 117 S CB 0.110 63.272 63.200 -0.064 0.000 0.772 117 S HN 0.045 nan 8.310 nan 0.000 0.531 118 S N 0.840 116.403 115.700 -0.229 0.000 2.528 118 S HA 0.310 4.777 4.470 -0.004 0.000 0.219 118 S C 0.929 175.349 174.600 -0.299 0.000 0.985 118 S CA -0.070 57.949 58.200 -0.301 0.000 0.914 118 S CB -0.451 62.489 63.200 -0.432 0.000 0.776 118 S HN 0.585 nan 8.310 nan 0.000 0.526 119 F N 2.372 122.224 119.950 -0.164 0.000 2.171 119 F HA -0.145 4.379 4.527 -0.004 0.000 0.300 119 F C 2.590 178.287 175.800 -0.172 0.000 1.090 119 F CA 0.993 58.888 58.000 -0.176 0.000 1.293 119 F CB -0.426 38.436 39.000 -0.231 0.000 1.013 119 F HN 0.200 nan 8.300 nan 0.000 0.486 120 Q N -0.397 119.398 119.800 -0.008 0.000 2.112 120 Q HA -0.225 4.112 4.340 -0.004 0.000 0.206 120 Q C 2.164 178.141 176.000 -0.037 0.000 0.987 120 Q CA 2.314 58.089 55.803 -0.047 0.000 0.858 120 Q CB -0.504 28.199 28.738 -0.059 0.000 0.905 120 Q HN 0.478 nan 8.270 nan 0.000 0.420 121 T N -2.716 111.803 114.554 -0.059 0.000 3.129 121 T HA 0.407 4.754 4.350 -0.004 0.000 0.251 121 T C 0.396 175.061 174.700 -0.059 0.000 1.117 121 T CA 0.082 62.147 62.100 -0.059 0.000 1.034 121 T CB 0.281 69.103 68.868 -0.078 0.000 0.968 121 T HN 0.206 nan 8.240 nan 0.000 0.526 122 A N 1.058 123.846 122.820 -0.053 0.000 2.310 122 A HA 0.497 4.815 4.320 -0.004 0.000 0.299 122 A C 0.834 178.413 177.584 -0.009 0.000 1.147 122 A CA -0.681 51.329 52.037 -0.045 0.000 0.818 122 A CB 0.656 19.624 19.000 -0.053 0.000 1.096 122 A HN 0.272 nan 8.150 nan 0.000 0.495 123 D N 0.567 120.958 120.400 -0.014 0.000 2.162 123 D HA 0.041 4.678 4.640 -0.004 0.000 0.203 123 D C 0.065 176.367 176.300 0.005 0.000 0.967 123 D CA 1.504 55.502 54.000 -0.002 0.000 0.840 123 D CB 0.259 41.054 40.800 -0.008 0.000 0.972 123 D HN 0.257 nan 8.370 nan 0.000 0.482 124 V N 0.672 120.587 119.914 0.002 0.000 2.638 124 V HA 0.541 4.659 4.120 -0.004 0.000 0.306 124 V C -0.536 175.585 176.094 0.044 0.000 1.052 124 V CA -1.094 61.212 62.300 0.010 0.000 0.885 124 V CB 1.921 33.739 31.823 -0.008 0.000 0.999 124 V HN 0.049 nan 8.190 nan 0.000 0.424 125 A N 4.432 127.279 122.820 0.045 0.000 2.322 125 A HA 0.657 4.975 4.320 -0.004 0.000 0.327 125 A C -0.791 176.788 177.584 -0.007 0.000 1.394 125 A CA -0.287 51.790 52.037 0.066 0.000 0.921 125 A CB -0.099 18.911 19.000 0.016 0.000 1.153 125 A HN 0.775 nan 8.150 nan 0.000 0.523 126 F N 4.595 124.478 119.950 -0.112 0.000 2.462 126 F HA 0.403 4.928 4.527 -0.004 0.000 0.354 126 F C -0.186 175.530 175.800 -0.140 0.000 1.192 126 F CA -0.416 57.498 58.000 -0.143 0.000 1.173 126 F CB 0.586 39.510 39.000 -0.126 0.000 1.402 126 F HN 0.251 nan 8.300 nan 0.000 0.595 127 V N 8.588 128.179 119.914 -0.540 0.000 2.353 127 V HA 0.189 4.306 4.120 -0.004 0.000 0.264 127 V C 0.242 176.049 176.094 -0.478 0.000 1.049 127 V CA -0.513 61.519 62.300 -0.448 0.000 0.896 127 V CB 0.943 32.394 31.823 -0.620 0.000 1.025 127 V HN 0.641 nan 8.190 nan 0.000 0.475 128 I N 4.878 125.240 120.570 -0.347 0.000 2.371 128 I HA 0.603 4.771 4.170 -0.004 0.000 0.282 128 I C 1.076 177.139 176.117 -0.090 0.000 1.031 128 I CA 0.259 61.389 61.300 -0.284 0.000 1.180 128 I CB 0.523 38.385 38.000 -0.230 0.000 1.336 128 I HN 0.835 nan 8.210 nan 0.000 0.467 129 G N 4.800 113.568 108.800 -0.053 0.000 2.153 129 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.252 129 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.252 129 G C 0.131 175.065 174.900 0.058 0.000 0.994 129 G CA 0.247 45.345 45.100 -0.003 0.000 0.698 129 G HN 1.057 nan 8.290 nan 0.000 0.521 130 A N -0.945 121.933 122.820 0.097 0.000 2.340 130 A HA 0.871 5.188 4.320 -0.004 0.000 0.331 130 A C 0.536 178.259 177.584 0.232 0.000 1.140 130 A CA 0.330 52.449 52.037 0.136 0.000 0.801 130 A CB 1.484 20.547 19.000 0.106 0.000 1.234 130 A HN 0.400 nan 8.150 nan 0.000 0.469 131 N N -0.411 118.394 118.700 0.176 0.000 3.296 131 N HA -0.018 4.720 4.740 -0.004 0.000 0.266 131 N C 0.494 176.044 175.510 0.067 0.000 0.984 131 N CA 0.668 53.820 53.050 0.171 0.000 1.228 131 N CB -0.064 38.525 38.487 0.170 0.000 1.239 131 N HN 0.498 nan 8.380 nan 0.000 1.043 132 D N 1.138 121.557 120.400 0.032 0.000 2.149 132 D HA -0.078 4.559 4.640 -0.004 0.000 0.198 132 D C 1.947 178.200 176.300 -0.079 0.000 0.990 132 D CA 0.822 54.813 54.000 -0.014 0.000 0.839 132 D CB -0.323 40.482 40.800 0.007 0.000 0.948 132 D HN 0.103 nan 8.370 nan 0.000 0.460 133 V N 0.973 120.792 119.914 -0.159 0.000 2.439 133 V HA -0.256 3.861 4.120 -0.004 0.000 0.253 133 V C 2.366 178.418 176.094 -0.069 0.000 1.074 133 V CA 2.330 64.432 62.300 -0.329 0.000 1.076 133 V CB -0.761 30.904 31.823 -0.265 0.000 0.664 133 V HN 0.446 nan 8.190 nan 0.000 0.461 134 T N -3.725 110.845 114.554 0.027 0.000 3.054 134 T HA 0.106 4.453 4.350 -0.004 0.000 0.255 134 T C 0.752 175.493 174.700 0.068 0.000 1.035 134 T CA -0.194 61.953 62.100 0.080 0.000 0.941 134 T CB -0.287 68.691 68.868 0.184 0.000 1.026 134 T HN 0.315 nan 8.240 nan 0.000 0.533 135 N N 3.547 122.255 118.700 0.014 0.000 2.420 135 N HA 0.160 4.897 4.740 -0.004 0.000 0.262 135 N C -1.632 173.888 175.510 0.017 0.000 1.144 135 N CA -1.816 51.217 53.050 -0.028 0.000 0.952 135 N CB 1.778 40.230 38.487 -0.059 0.000 1.081 135 N HN 0.124 nan 8.380 nan 0.000 0.480 136 P HA -0.035 nan 4.420 nan 0.000 0.230 136 P C 0.640 177.963 177.300 0.037 0.000 1.158 136 P CA 0.483 63.606 63.100 0.040 0.000 0.769 136 P CB 0.156 31.845 31.700 -0.018 0.000 0.807 137 A N 0.481 123.315 122.820 0.023 0.000 2.172 137 A HA 0.074 4.392 4.320 -0.004 0.000 0.216 137 A C 2.299 179.962 177.584 0.132 0.000 1.154 137 A CA 1.325 53.394 52.037 0.054 0.000 0.701 137 A CB -1.139 17.874 19.000 0.021 0.000 0.789 137 A HN 0.237 nan 8.150 nan 0.000 0.465 138 A N -0.067 122.820 122.820 0.111 0.000 2.015 138 A HA -0.078 4.239 4.320 -0.004 0.000 0.219 138 A C 2.045 179.682 177.584 0.089 0.000 1.163 138 A CA 1.637 53.743 52.037 0.114 0.000 0.646 138 A CB -0.198 18.836 19.000 0.058 0.000 0.806 138 A HN 0.548 nan 8.150 nan 0.000 0.448 139 K N -1.357 119.112 120.400 0.115 0.000 2.242 139 K HA 0.063 4.381 4.320 -0.004 0.000 0.200 139 K C 1.705 178.462 176.600 0.261 0.000 1.050 139 K CA 1.289 57.647 56.287 0.119 0.000 0.981 139 K CB 0.067 32.622 32.500 0.092 0.000 0.795 139 K HN 0.412 nan 8.250 nan 0.000 0.477 140 T N 0.620 115.297 114.554 0.205 0.000 3.065 140 T HA -0.063 4.284 4.350 -0.004 0.000 0.234 140 T C 0.284 175.032 174.700 0.079 0.000 1.017 140 T CA 0.360 62.536 62.100 0.127 0.000 1.292 140 T CB -0.304 68.588 68.868 0.040 0.000 1.005 140 T HN 0.072 nan 8.240 nan 0.000 0.423 141 D N 3.098 123.516 120.400 0.030 0.000 2.363 141 D HA 0.122 4.760 4.640 -0.004 0.000 0.263 141 D C -1.874 174.246 176.300 -0.299 0.000 1.258 141 D CA -2.058 51.889 54.000 -0.088 0.000 0.907 141 D CB 1.250 42.026 40.800 -0.040 0.000 1.107 141 D HN 0.033 nan 8.370 nan 0.000 0.495 142 P HA -0.011 nan 4.420 nan 0.000 0.225 142 P C 0.682 177.711 177.300 -0.450 0.000 1.156 142 P CA 0.478 62.966 63.100 -1.020 0.000 0.787 142 P CB 0.360 31.647 31.700 -0.688 0.000 0.802 143 S N -1.352 114.209 115.700 -0.232 0.000 2.593 143 S HA 0.040 4.508 4.470 -0.004 0.000 0.217 143 S C 1.004 175.576 174.600 -0.047 0.000 0.966 143 S CA -0.017 58.118 58.200 -0.108 0.000 0.914 143 S CB -0.574 62.577 63.200 -0.082 0.000 0.776 143 S HN 0.115 nan 8.310 nan 0.000 0.523 144 S N 2.354 118.037 115.700 -0.029 0.000 2.549 144 S HA 0.173 4.640 4.470 -0.004 0.000 0.279 144 S C -1.628 173.020 174.600 0.080 0.000 1.321 144 S CA -1.477 56.746 58.200 0.037 0.000 1.054 144 S CB 0.768 64.014 63.200 0.076 0.000 0.899 144 S HN 0.010 nan 8.310 nan 0.000 0.497 145 P HA -0.076 nan 4.420 nan 0.000 0.218 145 P C 0.866 178.226 177.300 0.100 0.000 1.148 145 P CA 1.118 64.261 63.100 0.071 0.000 0.822 145 P CB -0.177 31.552 31.700 0.047 0.000 0.784 146 I N -6.545 114.088 120.570 0.105 0.000 3.855 146 I HA 0.201 4.368 4.170 -0.004 0.000 0.327 146 I C 0.283 176.475 176.117 0.124 0.000 1.359 146 I CA -0.794 60.566 61.300 0.101 0.000 1.142 146 I CB -0.872 37.172 38.000 0.074 0.000 1.041 146 I HN -0.244 nan 8.210 nan 0.000 0.403 147 Y N 3.108 123.425 120.300 0.029 0.000 2.620 147 Y HA 0.401 4.948 4.550 -0.004 0.000 0.330 147 Y C 1.412 177.332 175.900 0.034 0.000 1.186 147 Y CA 1.047 59.163 58.100 0.027 0.000 1.467 147 Y CB 0.671 39.142 38.460 0.019 0.000 1.262 147 Y HN 0.453 nan 8.280 nan 0.000 0.550 148 G N 4.438 112.875 108.800 -0.604 0.000 2.258 148 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.233 148 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.233 148 G C 0.413 175.215 174.900 -0.163 0.000 1.006 148 G CA 0.078 44.925 45.100 -0.421 0.000 0.620 148 G HN 0.763 nan 8.290 nan 0.000 0.511 149 M N 3.652 123.211 119.600 -0.068 0.000 2.238 149 M HA 0.387 4.865 4.480 -0.004 0.000 0.350 149 M C -1.611 174.716 176.300 0.045 0.000 1.321 149 M CA -1.297 54.016 55.300 0.020 0.000 1.097 149 M CB 0.642 33.283 32.600 0.068 0.000 1.713 149 M HN 0.145 nan 8.290 nan 0.000 0.455 150 P HA 0.276 nan 4.420 nan 0.000 0.272 150 P C -1.256 176.192 177.300 0.247 0.000 1.223 150 P CA -0.060 63.087 63.100 0.078 0.000 0.784 150 P CB 0.407 32.105 31.700 -0.003 0.000 0.923 151 I N -1.919 118.768 120.570 0.195 0.000 3.074 151 I HA 0.495 4.663 4.170 -0.004 0.000 0.310 151 I C -0.753 175.473 176.117 0.182 0.000 1.153 151 I CA -1.750 59.702 61.300 0.254 0.000 0.993 151 I CB 1.699 39.788 38.000 0.147 0.000 1.237 151 I HN 0.031 nan 8.210 nan 0.000 0.443 152 L N 2.444 123.776 121.223 0.181 0.000 2.281 152 L HA 0.294 4.632 4.340 -0.004 0.000 0.285 152 L C -0.384 176.359 176.870 -0.212 0.000 1.074 152 L CA -0.316 54.561 54.840 0.060 0.000 0.817 152 L CB 0.381 42.516 42.059 0.126 0.000 1.168 152 L HN 0.529 nan 8.230 nan 0.000 0.434 153 D N 3.336 123.536 120.400 -0.333 0.000 2.767 153 D HA -0.006 4.631 4.640 -0.004 0.000 0.231 153 D C 1.548 177.172 176.300 -1.126 0.000 1.105 153 D CA 0.107 53.769 54.000 -0.563 0.000 1.024 153 D CB 0.569 41.085 40.800 -0.473 0.000 1.123 153 D HN 0.451 nan 8.370 nan 0.000 0.470 154 V N -0.861 118.442 119.914 -1.019 0.000 2.594 154 V HA -0.164 3.954 4.120 -0.004 0.000 0.253 154 V C 2.164 177.969 176.094 -0.482 0.000 1.069 154 V CA 0.644 62.312 62.300 -1.054 0.000 1.082 154 V CB -1.020 30.452 31.823 -0.585 0.000 0.680 154 V HN 0.533 nan 8.190 nan 0.000 0.469 155 W N 1.472 122.631 121.300 -0.236 0.000 2.421 155 W HA -0.056 4.602 4.660 -0.004 0.000 0.270 155 W C 1.731 178.219 176.519 -0.053 0.000 1.233 155 W CA 1.011 58.299 57.345 -0.096 0.000 1.226 155 W CB -0.985 28.447 29.460 -0.046 0.000 1.121 155 W HN 0.257 nan 8.180 nan 0.000 0.579 156 K N 1.039 121.038 120.400 -0.669 0.000 2.362 156 K HA 0.068 4.386 4.320 -0.004 0.000 0.200 156 K C 1.420 177.949 176.600 -0.118 0.000 1.046 156 K CA 0.712 56.710 56.287 -0.482 0.000 0.952 156 K CB -0.259 31.839 32.500 -0.669 0.000 0.753 156 K HN 0.052 nan 8.250 nan 0.000 0.466 157 A N 0.550 123.339 122.820 -0.053 0.000 2.406 157 A HA 0.262 4.580 4.320 -0.004 0.000 0.243 157 A C 1.507 179.114 177.584 0.039 0.000 1.082 157 A CA 0.331 52.387 52.037 0.031 0.000 0.786 157 A CB 0.238 19.281 19.000 0.073 0.000 1.029 157 A HN 0.311 nan 8.150 nan 0.000 0.495 158 G N 0.153 108.975 108.800 0.036 0.000 2.446 158 G HA2 0.134 4.092 3.960 -0.004 0.000 0.217 158 G HA3 0.134 4.092 3.960 -0.004 0.000 0.217 158 G C 0.594 175.521 174.900 0.045 0.000 1.168 158 G CA 1.606 46.731 45.100 0.042 0.000 0.771 158 G HN 0.850 nan 8.290 nan 0.000 0.551 159 T N -0.658 113.913 114.554 0.029 0.000 2.912 159 T HA 0.546 4.893 4.350 -0.004 0.000 0.299 159 T C -1.099 173.598 174.700 -0.005 0.000 1.052 159 T CA -0.528 61.583 62.100 0.019 0.000 0.996 159 T CB 2.854 71.724 68.868 0.002 0.000 1.070 159 T HN -0.018 nan 8.240 nan 0.000 0.465 160 V N 3.887 123.789 119.914 -0.019 0.000 2.495 160 V HA 0.595 4.712 4.120 -0.004 0.000 0.298 160 V C -0.775 175.233 176.094 -0.143 0.000 1.031 160 V CA -0.873 61.360 62.300 -0.113 0.000 0.871 160 V CB 1.424 33.174 31.823 -0.122 0.000 0.988 160 V HN 0.699 nan 8.190 nan 0.000 0.432 161 L N 4.649 125.725 121.223 -0.244 0.000 2.376 161 L HA 0.608 4.945 4.340 -0.004 0.000 0.275 161 L C -1.033 175.591 176.870 -0.410 0.000 0.987 161 L CA -0.223 54.486 54.840 -0.219 0.000 0.828 161 L CB 1.514 43.510 42.059 -0.105 0.000 1.249 161 L HN 0.393 nan 8.230 nan 0.000 0.409 162 F N 3.570 123.375 119.950 -0.243 0.000 2.410 162 F HA 0.489 5.014 4.527 -0.004 0.000 0.349 162 F C 0.390 175.968 175.800 -0.370 0.000 1.117 162 F CA -0.357 57.472 58.000 -0.286 0.000 1.104 162 F CB 1.360 40.199 39.000 -0.268 0.000 1.122 162 F HN 0.286 nan 8.300 nan 0.000 0.483 163 I N 5.774 126.220 120.570 -0.206 0.000 2.307 163 I HA 0.351 4.518 4.170 -0.004 0.000 0.289 163 I C -0.597 175.459 176.117 -0.102 0.000 1.021 163 I CA -0.474 60.711 61.300 -0.192 0.000 1.224 163 I CB 0.705 38.567 38.000 -0.230 0.000 1.376 163 I HN 0.631 nan 8.210 nan 0.000 0.470 164 K N 4.608 124.953 120.400 -0.091 0.000 2.575 164 K HA 0.539 4.857 4.320 -0.004 0.000 0.279 164 K C -0.276 176.363 176.600 0.067 0.000 0.969 164 K CA -1.024 55.248 56.287 -0.025 0.000 0.868 164 K CB 1.741 34.213 32.500 -0.047 0.000 1.457 164 K HN 0.239 nan 8.250 nan 0.000 0.426 165 R N 0.277 120.816 120.500 0.065 0.000 2.075 165 R HA -0.039 4.299 4.340 -0.004 0.000 0.232 165 R C 1.008 177.372 176.300 0.107 0.000 1.126 165 R CA 1.975 58.124 56.100 0.082 0.000 0.963 165 R CB -0.110 30.205 30.300 0.026 0.000 0.858 165 R HN 0.810 nan 8.270 nan 0.000 0.435 166 S N -1.781 113.959 115.700 0.067 0.000 2.998 166 S HA 0.296 4.764 4.470 -0.004 0.000 0.323 166 S C 0.323 174.903 174.600 -0.033 0.000 1.141 166 S CA -0.891 57.252 58.200 -0.095 0.000 0.873 166 S CB 1.058 64.196 63.200 -0.103 0.000 1.315 166 S HN -0.141 nan 8.310 nan 0.000 0.637 167 M N 1.315 120.841 119.600 -0.123 0.000 2.453 167 M HA 0.396 4.874 4.480 -0.004 0.000 0.239 167 M C 0.779 177.089 176.300 0.016 0.000 1.151 167 M CA -0.163 55.104 55.300 -0.055 0.000 0.989 167 M CB -0.908 31.668 32.600 -0.041 0.000 1.548 167 M HN 0.810 nan 8.290 nan 0.000 0.479 168 A N 1.201 124.027 122.820 0.010 0.000 2.448 168 A HA 0.341 4.659 4.320 -0.004 0.000 0.239 168 A C 0.981 178.618 177.584 0.088 0.000 1.080 168 A CA -0.054 52.008 52.037 0.042 0.000 0.779 168 A CB 0.210 19.227 19.000 0.028 0.000 1.026 168 A HN 0.536 nan 8.150 nan 0.000 0.499 169 S N 0.867 116.619 115.700 0.086 0.000 2.640 169 S HA 0.619 5.087 4.470 -0.004 0.000 0.262 169 S C 0.726 175.386 174.600 0.100 0.000 1.232 169 S CA -0.161 58.097 58.200 0.097 0.000 0.988 169 S CB 0.523 63.759 63.200 0.059 0.000 1.034 169 S HN 1.405 nan 8.310 nan 0.000 0.569 170 G N -1.187 107.673 108.800 0.100 0.000 2.890 170 G HA2 0.372 4.329 3.960 -0.004 0.000 0.189 170 G HA3 0.372 4.329 3.960 -0.004 0.000 0.189 170 G C 0.185 175.160 174.900 0.125 0.000 1.342 170 G CA -0.465 44.714 45.100 0.131 0.000 1.026 170 G HN 0.768 nan 8.290 nan 0.000 0.579 171 Y N 0.795 121.110 120.300 0.024 0.000 2.207 171 Y HA -0.091 4.456 4.550 -0.004 0.000 0.287 171 Y C 2.836 178.735 175.900 -0.000 0.000 1.156 171 Y CA 2.422 60.519 58.100 -0.005 0.000 1.182 171 Y CB -0.174 38.259 38.460 -0.045 0.000 0.979 171 Y HN 0.301 nan 8.280 nan 0.000 0.521 172 A N -0.352 122.525 122.820 0.096 0.000 2.066 172 A HA 0.169 4.487 4.320 -0.004 0.000 0.218 172 A C 1.917 179.480 177.584 -0.036 0.000 1.157 172 A CA 1.096 53.147 52.037 0.023 0.000 0.670 172 A CB -1.374 17.670 19.000 0.073 0.000 0.804 172 A HN 0.992 nan 8.150 nan 0.000 0.453 173 G N -1.169 107.616 108.800 -0.025 0.000 2.198 173 G HA2 -0.047 3.911 3.960 -0.004 0.000 0.257 173 G HA3 -0.047 3.911 3.960 -0.004 0.000 0.257 173 G C 0.184 175.082 174.900 -0.004 0.000 1.042 173 G CA 0.720 45.806 45.100 -0.024 0.000 0.791 173 G HN 1.813 nan 8.290 nan 0.000 0.502 174 V N -3.915 116.004 119.914 0.008 0.000 3.074 174 V HA 0.878 4.996 4.120 -0.004 0.000 0.314 174 V C 0.227 176.324 176.094 0.005 0.000 1.117 174 V CA -1.282 61.022 62.300 0.006 0.000 1.014 174 V CB 2.048 33.872 31.823 0.001 0.000 1.057 174 V HN 0.359 nan 8.190 nan 0.000 0.438 175 E N 1.627 121.832 120.200 0.007 0.000 2.349 175 E HA 0.299 4.646 4.350 -0.004 0.000 0.262 175 E C -0.825 175.703 176.600 -0.120 0.000 1.088 175 E CA -0.578 55.826 56.400 0.006 0.000 0.899 175 E CB 0.866 30.623 29.700 0.094 0.000 1.044 175 E HN 0.789 nan 8.360 nan 0.000 0.420 176 N N 1.737 120.225 118.700 -0.354 0.000 2.443 176 N HA 0.057 4.794 4.740 -0.004 0.000 0.269 176 N C -0.213 174.960 175.510 -0.562 0.000 0.985 176 N CA -0.018 52.639 53.050 -0.656 0.000 0.921 176 N CB 1.226 38.883 38.487 -1.383 0.000 1.195 176 N HN 0.489 nan 8.380 nan 0.000 0.492 177 E N 2.498 122.563 120.200 -0.226 0.000 2.160 177 E HA -0.127 4.221 4.350 -0.004 0.000 0.195 177 E C 1.231 177.794 176.600 -0.062 0.000 0.991 177 E CA 1.018 57.413 56.400 -0.009 0.000 0.810 177 E CB 0.178 29.858 29.700 -0.034 0.000 0.742 177 E HN 0.612 nan 8.360 nan 0.000 0.466 178 L N 0.070 121.150 121.223 -0.238 0.000 2.275 178 L HA -0.112 4.225 4.340 -0.004 0.000 0.215 178 L C 1.778 178.635 176.870 -0.021 0.000 1.119 178 L CA 0.333 55.133 54.840 -0.068 0.000 0.790 178 L CB -0.303 41.814 42.059 0.097 0.000 0.919 178 L HN 0.126 nan 8.230 nan 0.000 0.443 179 F N -0.346 119.345 119.950 -0.431 0.000 2.269 179 F HA -0.127 4.398 4.527 -0.004 0.000 0.301 179 F C 1.871 177.347 175.800 -0.540 0.000 1.082 179 F CA 0.760 58.381 58.000 -0.631 0.000 1.360 179 F CB -1.028 37.391 39.000 -0.967 0.000 1.041 179 F HN 0.019 nan 8.300 nan 0.000 0.512 180 F N -0.896 119.143 119.950 0.148 0.000 2.695 180 F HA 0.215 4.740 4.527 -0.004 0.000 0.303 180 F C 1.310 177.149 175.800 0.066 0.000 1.091 180 F CA -0.513 57.543 58.000 0.093 0.000 1.300 180 F CB -0.295 38.736 39.000 0.052 0.000 1.071 180 F HN -0.349 nan 8.300 nan 0.000 0.578 181 R N 2.486 123.096 120.500 0.183 0.000 2.643 181 R HA -0.017 4.320 4.340 -0.004 0.000 0.270 181 R C 1.673 178.045 176.300 0.120 0.000 1.061 181 R CA 0.283 56.459 56.100 0.127 0.000 1.107 181 R CB 0.426 30.786 30.300 0.099 0.000 0.999 181 R HN 0.232 nan 8.270 nan 0.000 0.460 182 N N 2.623 121.380 118.700 0.095 0.000 2.223 182 N HA -0.217 4.520 4.740 -0.004 0.000 0.185 182 N C 0.261 175.824 175.510 0.087 0.000 1.016 182 N CA 1.397 54.498 53.050 0.086 0.000 0.863 182 N CB -0.376 38.151 38.487 0.068 0.000 0.983 182 N HN 0.681 nan 8.380 nan 0.000 0.429 183 N N -0.068 118.691 118.700 0.098 0.000 2.295 183 N HA 0.022 4.759 4.740 -0.004 0.000 0.221 183 N C -0.836 174.728 175.510 0.090 0.000 1.129 183 N CA -0.192 52.914 53.050 0.092 0.000 0.836 183 N CB -0.146 38.403 38.487 0.104 0.000 1.040 183 N HN -0.039 nan 8.380 nan 0.000 0.494 184 T N 1.285 115.903 114.554 0.106 0.000 2.797 184 T HA 0.377 4.725 4.350 -0.004 0.000 0.279 184 T C -0.481 174.267 174.700 0.079 0.000 0.991 184 T CA -0.614 61.561 62.100 0.124 0.000 0.979 184 T CB 1.793 70.793 68.868 0.220 0.000 0.943 184 T HN 0.188 nan 8.240 nan 0.000 0.444 185 M N 4.825 124.447 119.600 0.037 0.000 2.134 185 M HA 0.468 4.945 4.480 -0.004 0.000 0.310 185 M C -1.122 175.126 176.300 -0.088 0.000 0.966 185 M CA -0.900 54.387 55.300 -0.022 0.000 0.922 185 M CB 0.940 33.515 32.600 -0.041 0.000 1.537 185 M HN 0.366 nan 8.290 nan 0.000 0.424 186 M N 5.995 125.472 119.600 -0.204 0.000 2.211 186 M HA 0.345 4.823 4.480 -0.004 0.000 0.356 186 M C -0.965 174.986 176.300 -0.581 0.000 1.216 186 M CA -0.038 54.953 55.300 -0.515 0.000 1.134 186 M CB 0.404 32.448 32.600 -0.926 0.000 1.564 186 M HN 0.670 nan 8.290 nan 0.000 0.463 187 L N 4.536 125.432 121.223 -0.544 0.000 2.356 187 L HA 0.430 4.767 4.340 -0.004 0.000 0.264 187 L C -0.856 175.822 176.870 -0.320 0.000 1.029 187 L CA -0.247 54.390 54.840 -0.338 0.000 0.897 187 L CB 0.021 41.976 42.059 -0.173 0.000 1.256 187 L HN 0.498 nan 8.230 nan 0.000 0.444 188 F N 1.814 121.729 119.950 -0.058 0.000 2.472 188 F HA 0.605 5.129 4.527 -0.004 0.000 0.364 188 F C 1.198 176.972 175.800 -0.044 0.000 1.090 188 F CA 0.061 58.021 58.000 -0.068 0.000 1.188 188 F CB 1.233 40.191 39.000 -0.069 0.000 1.105 188 F HN 0.515 nan 8.300 nan 0.000 0.536 189 G N 2.667 111.549 108.800 0.138 0.000 2.321 189 G HA2 0.032 3.990 3.960 -0.004 0.000 0.298 189 G HA3 0.032 3.990 3.960 -0.004 0.000 0.298 189 G C -2.122 172.800 174.900 0.037 0.000 1.385 189 G CA -1.141 44.003 45.100 0.072 0.000 0.856 189 G HN 0.484 nan 8.290 nan 0.000 0.584 190 D N 0.260 120.675 120.400 0.025 0.000 2.455 190 D HA 0.360 4.998 4.640 -0.004 0.000 0.241 190 D C 1.623 177.928 176.300 0.007 0.000 1.138 190 D CA 0.511 54.517 54.000 0.010 0.000 0.877 190 D CB 1.646 42.452 40.800 0.010 0.000 1.187 190 D HN 0.618 nan 8.370 nan 0.000 0.451 191 A N 4.817 127.633 122.820 -0.007 0.000 1.972 191 A HA -0.178 4.140 4.320 -0.004 0.000 0.219 191 A C 2.080 179.678 177.584 0.024 0.000 1.169 191 A CA 1.441 53.475 52.037 -0.006 0.000 0.635 191 A CB -0.208 18.776 19.000 -0.027 0.000 0.810 191 A HN 0.724 nan 8.150 nan 0.000 0.446 192 K N -0.487 119.926 120.400 0.022 0.000 2.044 192 K HA -0.093 4.224 4.320 -0.004 0.000 0.204 192 K C 1.917 178.543 176.600 0.042 0.000 1.049 192 K CA 1.037 57.347 56.287 0.039 0.000 0.945 192 K CB -0.106 32.415 32.500 0.035 0.000 0.724 192 K HN 0.190 nan 8.250 nan 0.000 0.440 193 K N 0.664 121.084 120.400 0.033 0.000 2.009 193 K HA -0.190 4.128 4.320 -0.004 0.000 0.210 193 K C 2.121 178.744 176.600 0.039 0.000 1.049 193 K CA 1.556 57.863 56.287 0.033 0.000 0.929 193 K CB -0.395 32.121 32.500 0.027 0.000 0.714 193 K HN 0.206 nan 8.250 nan 0.000 0.440 194 M N 1.251 120.876 119.600 0.041 0.000 2.086 194 M HA -0.130 4.348 4.480 -0.004 0.000 0.261 194 M C 1.894 178.237 176.300 0.073 0.000 1.067 194 M CA 1.883 57.213 55.300 0.049 0.000 1.116 194 M CB -0.756 31.866 32.600 0.037 0.000 1.348 194 M HN 0.089 nan 8.290 nan 0.000 0.407 195 T N 0.060 114.671 114.554 0.095 0.000 2.821 195 T HA -0.129 4.219 4.350 -0.004 0.000 0.267 195 T C 1.670 176.411 174.700 0.069 0.000 1.046 195 T CA 1.687 63.862 62.100 0.124 0.000 1.139 195 T CB -0.342 68.621 68.868 0.158 0.000 0.871 195 T HN 0.524 nan 8.240 nan 0.000 0.454 196 E N 1.136 121.370 120.200 0.056 0.000 2.085 196 E HA -0.181 4.167 4.350 -0.004 0.000 0.194 196 E C 2.496 179.114 176.600 0.031 0.000 0.994 196 E CA 1.113 57.538 56.400 0.040 0.000 0.801 196 E CB -0.130 29.593 29.700 0.038 0.000 0.743 196 E HN 0.573 nan 8.360 nan 0.000 0.453 197 Q N 0.138 119.959 119.800 0.035 0.000 2.170 197 Q HA -0.133 4.205 4.340 -0.004 0.000 0.203 197 Q C 2.191 178.206 176.000 0.026 0.000 0.976 197 Q CA 0.977 56.798 55.803 0.030 0.000 0.858 197 Q CB -0.047 28.710 28.738 0.033 0.000 0.907 197 Q HN 0.348 nan 8.270 nan 0.000 0.433 198 I N -0.188 120.398 120.570 0.027 0.000 2.315 198 I HA -0.236 3.932 4.170 -0.004 0.000 0.248 198 I C 2.042 178.151 176.117 -0.013 0.000 1.117 198 I CA 0.721 62.026 61.300 0.008 0.000 1.404 198 I CB -0.132 37.874 38.000 0.010 0.000 1.071 198 I HN 0.036 nan 8.210 nan 0.000 0.419 199 V N 0.305 120.214 119.914 -0.009 0.000 2.427 199 V HA -0.241 3.876 4.120 -0.004 0.000 0.248 199 V C 2.458 178.550 176.094 -0.002 0.000 1.051 199 V CA 1.508 63.800 62.300 -0.013 0.000 1.048 199 V CB -0.630 31.191 31.823 -0.004 0.000 0.666 199 V HN 0.448 nan 8.190 nan 0.000 0.456 200 Q N -0.024 119.780 119.800 0.008 0.000 2.123 200 Q HA -0.030 4.307 4.340 -0.004 0.000 0.199 200 Q C 2.400 178.409 176.000 0.015 0.000 0.966 200 Q CA 1.715 57.525 55.803 0.012 0.000 0.845 200 Q CB -0.531 28.216 28.738 0.016 0.000 0.907 200 Q HN 0.643 nan 8.270 nan 0.000 0.439 201 A N 0.174 123.005 122.820 0.017 0.000 2.066 201 A HA 0.004 4.322 4.320 -0.004 0.000 0.218 201 A C 1.275 178.875 177.584 0.026 0.000 1.157 201 A CA 0.391 52.445 52.037 0.027 0.000 0.670 201 A CB -0.165 18.856 19.000 0.035 0.000 0.804 201 A HN 0.246 nan 8.150 nan 0.000 0.453 202 M N 0.512 120.118 119.600 0.009 0.000 2.247 202 M HA 0.238 4.715 4.480 -0.004 0.000 0.326 202 M C -0.219 176.084 176.300 0.006 0.000 1.134 202 M CA -0.297 55.006 55.300 0.005 0.000 1.136 202 M CB 0.581 33.170 32.600 -0.018 0.000 1.454 202 M HN 0.213 nan 8.290 nan 0.000 0.467 203 N N 0.000 118.704 118.700 0.006 0.000 1.763 203 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 203 N CA 0.000 53.053 53.050 0.005 0.000 0.885 203 N CB 0.000 38.492 38.487 0.008 0.000 1.341 203 N HN 0.000 nan 8.380 nan 0.000 0.667