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 1g6a_1_A DATA FIRST_RESID 24 DATA SEQUENCE SKFQQVEQDV KAIEVSLSAR IGVSVLDTQN GEYWXDYNGN QRFPLTSTFK DATA SEQUENCE TIAcAKLLYD AEQGKVNPNS TVEIKKADLV TYSPVIEKQV GQAITLDDAc DATA SEQUENCE FATMTTSDNT AANIILSAVG GPKGVTDFLR QIGDKETRLD RIEPDLNEGK DATA SEQUENCE LGDLRDTTTP KAIASTLNKF LFGSALSEMN QKKLESWMVN NQVTGNLLRS DATA SEQUENCE VLPAGWNIAD KSGAGXGFGA RSITAVVWSX EHQAPIIVSI YLAQTQASME DATA SEQUENCE ERNDAIVKIG HSIFDVYTS 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 24 S HA 0.000 nan 4.470 nan 0.000 0.327 24 S C 0.000 174.548 174.600 -0.086 0.000 1.055 24 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 24 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 25 K N 1.090 121.428 120.400 -0.103 0.000 2.103 25 K HA 0.069 4.390 4.320 0.002 0.000 0.207 25 K C 0.361 176.619 176.600 -0.569 0.000 1.048 25 K CA 1.831 57.937 56.287 -0.302 0.000 0.930 25 K CB -0.266 32.069 32.500 -0.275 0.000 0.716 25 K HN 0.467 nan 8.250 nan 0.000 0.444 26 F N 0.940 120.655 119.950 -0.391 0.000 2.668 26 F HA 0.179 4.706 4.527 0.001 0.000 0.297 26 F C 1.941 177.425 175.800 -0.528 0.000 1.124 26 F CA -0.272 57.317 58.000 -0.685 0.000 1.353 26 F CB 0.171 38.286 39.000 -1.476 0.000 0.992 26 F HN 0.162 nan 8.300 nan 0.000 0.524 27 Q N 0.602 120.286 119.800 -0.192 0.000 2.061 27 Q HA -0.309 4.032 4.340 0.002 0.000 0.204 27 Q C 2.246 178.168 176.000 -0.130 0.000 0.984 27 Q CA 2.130 57.873 55.803 -0.101 0.000 0.846 27 Q CB -0.026 28.667 28.738 -0.074 0.000 0.902 27 Q HN 0.382 nan 8.270 nan 0.000 0.421 28 Q N -0.169 119.518 119.800 -0.188 0.000 2.124 28 Q HA -0.110 4.231 4.340 0.002 0.000 0.202 28 Q C 1.883 177.770 176.000 -0.189 0.000 0.977 28 Q CA 1.784 57.480 55.803 -0.178 0.000 0.850 28 Q CB -0.170 28.442 28.738 -0.210 0.000 0.901 28 Q HN 0.353 nan 8.270 nan 0.000 0.429 29 V N 0.604 120.363 119.914 -0.259 0.000 2.295 29 V HA -0.242 3.879 4.120 0.002 0.000 0.246 29 V C 2.281 178.296 176.094 -0.132 0.000 1.049 29 V CA 2.185 64.338 62.300 -0.245 0.000 1.024 29 V CB -0.718 30.858 31.823 -0.412 0.000 0.648 29 V HN 0.526 nan 8.190 nan 0.000 0.447 30 E N -0.087 120.058 120.200 -0.092 0.000 2.077 30 E HA -0.284 4.067 4.350 0.002 0.000 0.193 30 E C 2.281 178.844 176.600 -0.061 0.000 0.989 30 E CA 1.566 58.027 56.400 0.102 0.000 0.800 30 E CB -0.096 29.779 29.700 0.291 0.000 0.746 30 E HN 0.689 nan 8.360 nan 0.000 0.452 31 Q N 0.088 119.854 119.800 -0.057 0.000 2.084 31 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 31 Q C 1.819 177.770 176.000 -0.082 0.000 0.978 31 Q CA 1.478 57.244 55.803 -0.063 0.000 0.844 31 Q CB 0.026 28.731 28.738 -0.055 0.000 0.898 31 Q HN 0.319 nan 8.270 nan 0.000 0.426 32 D N -0.033 120.313 120.400 -0.091 0.000 2.117 32 D HA -0.115 4.526 4.640 0.002 0.000 0.197 32 D C 1.985 178.234 176.300 -0.085 0.000 0.987 32 D CA 0.876 54.828 54.000 -0.081 0.000 0.829 32 D CB -0.113 40.635 40.800 -0.087 0.000 0.961 32 D HN 0.042 nan 8.370 nan 0.000 0.460 33 V N 1.072 120.916 119.914 -0.118 0.000 2.343 33 V HA -0.232 3.889 4.120 0.002 0.000 0.247 33 V C 2.299 178.269 176.094 -0.208 0.000 1.051 33 V CA 1.540 63.740 62.300 -0.166 0.000 1.036 33 V CB -0.344 31.317 31.823 -0.271 0.000 0.654 33 V HN 0.173 nan 8.190 nan 0.000 0.451 34 K N 0.222 120.469 120.400 -0.255 0.000 2.097 34 K HA -0.113 4.208 4.320 0.002 0.000 0.206 34 K C 2.289 178.863 176.600 -0.045 0.000 1.049 34 K CA 1.426 57.630 56.287 -0.138 0.000 0.933 34 K CB -0.388 32.061 32.500 -0.086 0.000 0.717 34 K HN 0.484 nan 8.250 nan 0.000 0.442 35 A N 1.262 124.054 122.820 -0.047 0.000 1.898 35 A HA -0.122 4.199 4.320 0.002 0.000 0.216 35 A C 2.091 179.670 177.584 -0.008 0.000 1.181 35 A CA 1.206 53.231 52.037 -0.020 0.000 0.620 35 A CB -0.480 18.504 19.000 -0.025 0.000 0.819 35 A HN 0.160 nan 8.150 nan 0.000 0.442 36 I N -0.617 119.944 120.570 -0.014 0.000 2.252 36 I HA -0.239 3.932 4.170 0.002 0.000 0.245 36 I C 2.499 178.631 176.117 0.026 0.000 1.102 36 I CA 1.645 62.947 61.300 0.003 0.000 1.385 36 I CB -0.285 37.714 38.000 -0.002 0.000 1.064 36 I HN 0.531 nan 8.210 nan 0.000 0.414 37 E N 0.841 121.062 120.200 0.034 0.000 2.097 37 E HA -0.224 4.127 4.350 0.002 0.000 0.196 37 E C 2.247 178.884 176.600 0.062 0.000 1.000 37 E CA 1.753 58.198 56.400 0.074 0.000 0.804 37 E CB 0.126 29.889 29.700 0.105 0.000 0.740 37 E HN 0.276 nan 8.360 nan 0.000 0.454 38 V N 0.816 120.756 119.914 0.044 0.000 2.283 38 V HA -0.239 3.882 4.120 0.002 0.000 0.243 38 V C 2.580 178.694 176.094 0.032 0.000 1.039 38 V CA 1.866 64.189 62.300 0.038 0.000 1.016 38 V CB -0.496 31.344 31.823 0.029 0.000 0.650 38 V HN 0.478 nan 8.190 nan 0.000 0.449 39 S N 0.251 115.966 115.700 0.025 0.000 2.399 39 S HA -0.073 4.398 4.470 0.002 0.000 0.231 39 S C 1.682 176.298 174.600 0.027 0.000 1.022 39 S CA 1.402 59.615 58.200 0.021 0.000 0.983 39 S CB -0.481 62.728 63.200 0.014 0.000 0.803 39 S HN 0.517 nan 8.310 nan 0.000 0.480 40 L N 1.185 122.429 121.223 0.034 0.000 2.628 40 L HA 0.287 4.628 4.340 0.002 0.000 0.229 40 L C 0.367 177.268 176.870 0.052 0.000 1.137 40 L CA -0.121 54.744 54.840 0.041 0.000 0.909 40 L CB -0.575 41.510 42.059 0.044 0.000 1.137 40 L HN 0.204 nan 8.230 nan 0.000 0.470 41 S N 0.715 116.446 115.700 0.051 0.000 3.486 41 S HA -0.198 4.273 4.470 0.002 0.000 0.371 41 S C 0.454 175.096 174.600 0.069 0.000 1.001 41 S CA 0.623 58.856 58.200 0.055 0.000 1.164 41 S CB -1.300 61.928 63.200 0.046 0.000 0.911 41 S HN 0.588 nan 8.310 nan 0.000 0.472 42 A N 0.739 123.611 122.820 0.086 0.000 2.313 42 A HA 0.815 5.136 4.320 0.002 0.000 0.323 42 A C 0.217 177.888 177.584 0.145 0.000 1.133 42 A CA -0.926 51.179 52.037 0.112 0.000 0.847 42 A CB 0.958 20.029 19.000 0.118 0.000 1.308 42 A HN 0.420 nan 8.150 nan 0.000 0.475 43 R N 0.049 120.662 120.500 0.188 0.000 2.265 43 R HA 0.600 4.941 4.340 0.002 0.000 0.319 43 R C -1.041 175.527 176.300 0.447 0.000 1.006 43 R CA -0.053 56.205 56.100 0.262 0.000 0.880 43 R CB 1.180 31.582 30.300 0.171 0.000 1.077 43 R HN 0.663 nan 8.270 nan 0.000 0.454 44 I N 0.744 121.573 120.570 0.432 0.000 2.722 44 I HA 0.625 4.796 4.170 0.002 0.000 0.295 44 I C -1.043 175.246 176.117 0.287 0.000 1.161 44 I CA -0.466 61.000 61.300 0.277 0.000 1.032 44 I CB 2.280 40.379 38.000 0.164 0.000 1.244 44 I HN 0.699 nan 8.210 nan 0.000 0.421 45 G N 5.989 114.726 108.800 -0.104 0.000 2.620 45 G HA2 0.697 4.658 3.960 0.002 0.000 0.301 45 G HA3 0.697 4.658 3.960 0.002 0.000 0.301 45 G C -2.011 172.860 174.900 -0.048 0.000 1.347 45 G CA -0.504 44.590 45.100 -0.012 0.000 0.971 45 G HN 0.506 nan 8.290 nan 0.000 0.488 46 V N 0.067 120.003 119.914 0.037 0.000 2.971 46 V HA 0.825 4.946 4.120 0.002 0.000 0.309 46 V C -0.397 175.696 176.094 -0.003 0.000 1.130 46 V CA -0.854 61.488 62.300 0.070 0.000 0.964 46 V CB 2.076 34.024 31.823 0.208 0.000 1.029 46 V HN 0.931 nan 8.190 nan 0.000 0.427 47 S N 2.283 118.028 115.700 0.074 0.000 2.548 47 S HA 0.843 5.314 4.470 0.002 0.000 0.276 47 S C -1.558 173.141 174.600 0.165 0.000 1.129 47 S CA -0.396 57.837 58.200 0.054 0.000 0.931 47 S CB 1.787 65.005 63.200 0.030 0.000 1.068 47 S HN 0.568 nan 8.310 nan 0.000 0.480 48 V N 5.710 125.745 119.914 0.202 0.000 2.531 48 V HA 0.571 4.692 4.120 0.002 0.000 0.301 48 V C -0.881 175.351 176.094 0.230 0.000 1.034 48 V CA -0.603 61.852 62.300 0.259 0.000 0.865 48 V CB 1.610 33.644 31.823 0.352 0.000 0.995 48 V HN 0.839 nan 8.190 nan 0.000 0.424 49 L N 3.863 125.218 121.223 0.219 0.000 2.349 49 L HA 0.588 4.929 4.340 0.002 0.000 0.278 49 L C -0.933 176.043 176.870 0.175 0.000 0.996 49 L CA -0.472 54.490 54.840 0.204 0.000 0.825 49 L CB 2.053 44.200 42.059 0.147 0.000 1.243 49 L HN 0.545 nan 8.230 nan 0.000 0.412 50 D N 1.589 122.102 120.400 0.190 0.000 2.443 50 D HA 0.108 4.749 4.640 0.002 0.000 0.221 50 D C 1.232 177.572 176.300 0.066 0.000 1.097 50 D CA -0.326 53.741 54.000 0.111 0.000 0.865 50 D CB 1.617 42.541 40.800 0.208 0.000 1.034 50 D HN 0.647 nan 8.370 nan 0.000 0.511 51 T N 0.691 115.234 114.554 -0.018 0.000 3.007 51 T HA -0.184 4.167 4.350 0.002 0.000 0.270 51 T C 1.510 176.177 174.700 -0.056 0.000 1.107 51 T CA 1.040 63.106 62.100 -0.057 0.000 1.118 51 T CB -0.012 68.743 68.868 -0.188 0.000 0.889 51 T HN 0.443 nan 8.240 nan 0.000 0.506 52 Q N 2.352 122.122 119.800 -0.049 0.000 2.119 52 Q HA -0.114 4.227 4.340 0.002 0.000 0.201 52 Q C 1.301 177.310 176.000 0.015 0.000 0.972 52 Q CA 1.683 57.467 55.803 -0.031 0.000 0.847 52 Q CB -0.017 28.707 28.738 -0.024 0.000 0.903 52 Q HN 0.795 nan 8.270 nan 0.000 0.433 53 N N -2.246 116.487 118.700 0.055 0.000 2.194 53 N HA 0.166 4.907 4.740 0.002 0.000 0.231 53 N C 0.506 176.069 175.510 0.087 0.000 1.247 53 N CA 0.501 53.594 53.050 0.071 0.000 0.884 53 N CB 0.759 39.301 38.487 0.092 0.000 1.146 53 N HN 0.260 nan 8.380 nan 0.000 0.516 54 G N -0.044 108.815 108.800 0.099 0.000 2.175 54 G HA2 -0.342 3.619 3.960 0.002 0.000 0.265 54 G HA3 -0.342 3.619 3.960 0.002 0.000 0.265 54 G C -0.370 174.648 174.900 0.197 0.000 0.979 54 G CA 0.459 45.645 45.100 0.144 0.000 0.663 54 G HN 0.527 nan 8.290 nan 0.000 0.533 55 E N -0.502 119.791 120.200 0.155 0.000 2.366 55 E HA 0.567 4.918 4.350 0.002 0.000 0.266 55 E C -0.021 176.677 176.600 0.163 0.000 1.051 55 E CA -0.226 56.221 56.400 0.079 0.000 0.884 55 E CB 0.484 30.281 29.700 0.162 0.000 1.006 55 E HN 0.638 nan 8.360 nan 0.000 0.417 56 Y N -0.402 119.975 120.300 0.128 0.000 2.571 56 Y HA 0.657 5.208 4.550 0.001 0.000 0.341 56 Y C -1.225 174.693 175.900 0.030 0.000 1.076 56 Y CA -1.389 56.754 58.100 0.072 0.000 1.029 56 Y CB 0.903 39.384 38.460 0.034 0.000 1.308 56 Y HN 0.688 nan 8.280 nan 0.000 0.461 60 Y N 1.210 120.989 120.300 -0.869 0.000 2.331 60 Y HA 0.301 4.852 4.550 0.002 0.000 0.326 60 Y C -0.067 175.715 175.900 -0.197 0.000 1.020 60 Y CA -0.428 57.394 58.100 -0.464 0.000 1.136 60 Y CB 0.880 39.178 38.460 -0.271 0.000 1.157 60 Y HN 0.525 nan 8.280 nan 0.000 0.444 61 N N 2.750 121.179 118.700 -0.452 0.000 2.725 61 N HA -0.193 4.548 4.740 0.002 0.000 0.249 61 N C 1.121 176.611 175.510 -0.034 0.000 1.103 61 N CA 1.191 54.127 53.050 -0.190 0.000 0.707 61 N CB -0.961 37.526 38.487 0.000 0.000 1.043 61 N HN 1.021 nan 8.380 nan 0.000 0.553 62 G N -0.199 108.525 108.800 -0.127 0.000 2.498 62 G HA2 -0.218 3.743 3.960 0.002 0.000 0.219 62 G HA3 -0.218 3.743 3.960 0.002 0.000 0.219 62 G C 1.267 176.137 174.900 -0.050 0.000 1.119 62 G CA 0.595 45.644 45.100 -0.084 0.000 0.766 62 G HN 0.392 nan 8.290 nan 0.000 0.552 63 N N 0.066 118.727 118.700 -0.066 0.000 2.236 63 N HA 0.073 4.814 4.740 0.002 0.000 0.196 63 N C 0.419 175.888 175.510 -0.068 0.000 1.114 63 N CA 0.081 53.088 53.050 -0.070 0.000 0.859 63 N CB 0.438 38.870 38.487 -0.090 0.000 0.982 63 N HN 0.275 nan 8.380 nan 0.000 0.493 64 Q N 0.915 120.694 119.800 -0.034 0.000 2.354 64 Q HA 0.210 4.551 4.340 0.002 0.000 0.244 64 Q C 0.430 176.292 176.000 -0.231 0.000 0.969 64 Q CA 0.116 55.829 55.803 -0.149 0.000 0.885 64 Q CB 1.521 30.157 28.738 -0.170 0.000 1.241 64 Q HN 0.050 nan 8.270 nan 0.000 0.461 65 R N 1.511 121.759 120.500 -0.420 0.000 2.349 65 R HA 0.516 4.856 4.340 0.002 0.000 0.299 65 R C -0.585 175.313 176.300 -0.671 0.000 1.027 65 R CA -0.059 55.822 56.100 -0.364 0.000 0.958 65 R CB 0.535 30.691 30.300 -0.240 0.000 1.047 65 R HN 0.365 nan 8.270 nan 0.000 0.468 66 F N 1.684 121.559 119.950 -0.126 0.000 2.613 66 F HA 0.390 4.918 4.527 0.001 0.000 0.314 66 F C -2.115 173.678 175.800 -0.011 0.000 1.075 66 F CA -2.838 55.134 58.000 -0.046 0.000 0.945 66 F CB 1.729 40.722 39.000 -0.011 0.000 1.310 66 F HN 0.292 nan 8.300 nan 0.000 0.467 67 P HA 0.216 nan 4.420 nan 0.000 0.271 67 P C 0.612 178.106 177.300 0.323 0.000 1.216 67 P CA 0.083 63.322 63.100 0.232 0.000 0.771 67 P CB 0.735 32.569 31.700 0.223 0.000 0.864 68 L N 1.839 123.222 121.223 0.265 0.000 2.056 68 L HA -0.152 4.189 4.340 0.002 0.000 0.207 68 L C 1.575 178.656 176.870 0.352 0.000 1.078 68 L CA 1.711 56.764 54.840 0.354 0.000 0.749 68 L CB -1.188 41.050 42.059 0.299 0.000 0.901 68 L HN 0.673 nan 8.230 nan 0.000 0.433 69 T N -4.399 110.329 114.554 0.290 0.000 9.146 69 T HA -0.426 3.924 4.350 0.002 0.000 0.631 69 T C 1.103 176.000 174.700 0.328 0.000 1.221 69 T CA 1.039 63.295 62.100 0.260 0.000 3.343 69 T CB -1.402 67.569 68.868 0.172 0.000 2.456 69 T HN 0.157 nan 8.240 nan 0.000 0.348 70 S N 1.655 117.461 115.700 0.177 0.000 2.500 70 S HA -0.005 4.466 4.470 0.002 0.000 0.239 70 S C 2.263 176.835 174.600 -0.046 0.000 0.989 70 S CA 1.715 59.939 58.200 0.040 0.000 0.951 70 S CB -1.049 62.137 63.200 -0.024 0.000 0.759 70 S HN 1.188 nan 8.310 nan 0.000 0.523 71 T N 0.258 114.866 114.554 0.090 0.000 3.051 71 T HA -0.091 4.259 4.350 0.002 0.000 0.269 71 T C 1.473 176.251 174.700 0.130 0.000 1.127 71 T CA 0.740 62.900 62.100 0.099 0.000 1.107 71 T CB -0.770 68.213 68.868 0.191 0.000 0.898 71 T HN 0.584 nan 8.240 nan 0.000 0.517 72 F N 1.684 121.713 119.950 0.132 0.000 2.407 72 F HA 0.343 4.871 4.527 0.001 0.000 0.299 72 F C 1.888 177.759 175.800 0.117 0.000 1.097 72 F CA -0.088 57.990 58.000 0.131 0.000 1.422 72 F CB -0.432 38.634 39.000 0.111 0.000 1.067 72 F HN 0.012 nan 8.300 nan 0.000 0.539 73 K N 0.589 120.381 120.400 -1.013 0.000 2.113 73 K HA -0.140 4.181 4.320 0.002 0.000 0.208 73 K C 1.943 178.386 176.600 -0.261 0.000 1.047 73 K CA 2.107 57.892 56.287 -0.838 0.000 0.928 73 K CB -0.703 31.378 32.500 -0.698 0.000 0.716 73 K HN 0.325 nan 8.250 nan 0.000 0.446 74 T N 1.593 116.091 114.554 -0.094 0.000 2.759 74 T HA -0.120 4.231 4.350 0.002 0.000 0.269 74 T C 1.871 176.649 174.700 0.131 0.000 1.042 74 T CA 1.248 63.384 62.100 0.059 0.000 1.140 74 T CB -0.221 68.735 68.868 0.147 0.000 0.864 74 T HN 0.170 nan 8.240 nan 0.000 0.455 75 I N 1.293 122.006 120.570 0.238 0.000 2.252 75 I HA -0.095 4.076 4.170 0.002 0.000 0.245 75 I C 2.941 179.202 176.117 0.240 0.000 1.102 75 I CA 0.979 62.498 61.300 0.364 0.000 1.385 75 I CB -0.506 37.778 38.000 0.472 0.000 1.064 75 I HN 0.179 nan 8.210 nan 0.000 0.414 76 A N -0.030 122.920 122.820 0.216 0.000 1.898 76 A HA -0.198 4.123 4.320 0.002 0.000 0.216 76 A C 2.401 180.015 177.584 0.049 0.000 1.181 76 A CA 1.655 53.794 52.037 0.169 0.000 0.620 76 A CB -1.122 18.030 19.000 0.253 0.000 0.819 76 A HN 0.536 nan 8.150 nan 0.000 0.442 77 c N -1.145 117.461 118.600 0.011 0.000 2.450 77 c HA 0.193 4.764 4.570 0.002 0.000 0.279 77 c C 3.267 177.409 174.090 0.087 0.000 1.335 77 c CA 0.430 56.778 56.329 0.030 0.000 1.749 77 c CB -1.181 41.294 42.510 -0.057 0.000 1.963 77 c HN 0.699 nan 8.230 nan 0.000 0.501 78 A N 0.634 123.434 122.820 -0.034 0.000 1.902 78 A HA -0.239 4.082 4.320 0.002 0.000 0.217 78 A C 2.201 179.670 177.584 -0.191 0.000 1.181 78 A CA 2.004 53.911 52.037 -0.217 0.000 0.623 78 A CB -0.529 17.958 19.000 -0.856 0.000 0.818 78 A HN 0.670 nan 8.150 nan 0.000 0.443 79 K N -0.712 119.548 120.400 -0.234 0.000 2.097 79 K HA -0.104 4.216 4.320 0.002 0.000 0.205 79 K C 1.883 178.345 176.600 -0.230 0.000 1.050 79 K CA 1.297 57.249 56.287 -0.558 0.000 0.938 79 K CB -0.271 31.903 32.500 -0.543 0.000 0.718 79 K HN 0.357 nan 8.250 nan 0.000 0.442 80 L N 1.378 122.553 121.223 -0.079 0.000 2.042 80 L HA -0.165 4.176 4.340 0.002 0.000 0.210 80 L C 1.821 178.696 176.870 0.009 0.000 1.076 80 L CA 1.624 56.458 54.840 -0.011 0.000 0.749 80 L CB -0.288 41.801 42.059 0.050 0.000 0.893 80 L HN 0.205 nan 8.230 nan 0.000 0.432 81 L N -1.853 119.393 121.223 0.038 0.000 2.093 81 L HA -0.224 4.117 4.340 0.002 0.000 0.208 81 L C 2.534 179.411 176.870 0.011 0.000 1.085 81 L CA 1.603 56.460 54.840 0.028 0.000 0.755 81 L CB -0.868 41.203 42.059 0.020 0.000 0.904 81 L HN 0.373 nan 8.230 nan 0.000 0.435 82 Y N 1.182 121.394 120.300 -0.146 0.000 2.200 82 Y HA -0.267 4.283 4.550 0.001 0.000 0.290 82 Y C 2.234 178.053 175.900 -0.135 0.000 1.137 82 Y CA 1.742 59.758 58.100 -0.139 0.000 1.163 82 Y CB -0.036 38.276 38.460 -0.246 0.000 0.988 82 Y HN 0.178 nan 8.280 nan 0.000 0.518 83 D N 0.139 120.481 120.400 -0.096 0.000 2.178 83 D HA -0.120 4.520 4.640 0.002 0.000 0.202 83 D C 2.201 178.424 176.300 -0.129 0.000 0.974 83 D CA 1.232 55.151 54.000 -0.136 0.000 0.841 83 D CB -0.418 40.338 40.800 -0.072 0.000 0.953 83 D HN 0.503 nan 8.370 nan 0.000 0.478 84 A N 0.884 123.651 122.820 -0.088 0.000 1.898 84 A HA -0.171 4.150 4.320 0.002 0.000 0.216 84 A C 2.041 179.570 177.584 -0.091 0.000 1.181 84 A CA 1.191 53.190 52.037 -0.065 0.000 0.620 84 A CB -0.434 18.549 19.000 -0.028 0.000 0.819 84 A HN 0.162 nan 8.150 nan 0.000 0.442 85 E N -0.359 119.766 120.200 -0.125 0.000 2.110 85 E HA -0.188 4.163 4.350 0.002 0.000 0.193 85 E C 1.759 178.262 176.600 -0.162 0.000 0.988 85 E CA 1.157 57.476 56.400 -0.135 0.000 0.804 85 E CB -0.078 29.532 29.700 -0.150 0.000 0.745 85 E HN 0.543 nan 8.360 nan 0.000 0.458 86 Q N -0.848 118.816 119.800 -0.228 0.000 2.451 86 Q HA 0.049 4.390 4.340 0.002 0.000 0.206 86 Q C 1.323 177.253 176.000 -0.117 0.000 0.947 86 Q CA 0.862 56.547 55.803 -0.197 0.000 0.937 86 Q CB 0.619 29.200 28.738 -0.262 0.000 1.025 86 Q HN 0.411 nan 8.270 nan 0.000 0.511 87 G N 1.197 109.939 108.800 -0.097 0.000 2.143 87 G HA2 -0.348 3.613 3.960 0.002 0.000 0.249 87 G HA3 -0.348 3.613 3.960 0.002 0.000 0.249 87 G C 0.881 175.749 174.900 -0.052 0.000 0.981 87 G CA 0.681 45.743 45.100 -0.063 0.000 0.665 87 G HN 0.385 nan 8.290 nan 0.000 0.528 88 K N -1.099 119.264 120.400 -0.063 0.000 2.217 88 K HA 0.392 4.713 4.320 0.002 0.000 0.202 88 K C 0.841 177.423 176.600 -0.031 0.000 1.051 88 K CA 1.256 57.516 56.287 -0.044 0.000 0.952 88 K CB 0.552 33.024 32.500 -0.047 0.000 0.736 88 K HN 0.503 nan 8.250 nan 0.000 0.453 89 V N 0.555 120.449 119.914 -0.033 0.000 3.147 89 V HA 0.212 4.332 4.120 0.002 0.000 0.299 89 V C -2.032 174.052 176.094 -0.016 0.000 1.302 89 V CA -1.154 61.134 62.300 -0.020 0.000 1.015 89 V CB 2.270 34.084 31.823 -0.015 0.000 1.086 89 V HN 0.085 nan 8.190 nan 0.000 0.437 90 N N 5.779 124.475 118.700 -0.007 0.000 2.457 90 N HA 0.501 5.242 4.740 0.002 0.000 0.250 90 N C -1.616 173.900 175.510 0.010 0.000 0.982 90 N CA -2.181 50.868 53.050 -0.002 0.000 0.941 90 N CB 2.059 40.544 38.487 -0.002 0.000 1.120 90 N HN 0.470 nan 8.380 nan 0.000 0.505 91 P HA -0.057 nan 4.420 nan 0.000 0.225 91 P C 0.109 177.436 177.300 0.044 0.000 1.148 91 P CA 0.899 64.025 63.100 0.044 0.000 0.779 91 P CB 0.536 32.274 31.700 0.064 0.000 0.780 92 N N -0.107 118.609 118.700 0.028 0.000 2.336 92 N HA 0.007 4.748 4.740 0.002 0.000 0.189 92 N C 0.645 176.164 175.510 0.016 0.000 1.113 92 N CA 0.225 53.289 53.050 0.023 0.000 0.858 92 N CB 0.053 38.549 38.487 0.014 0.000 0.970 92 N HN 0.246 nan 8.380 nan 0.000 0.471 93 S N 0.547 116.255 115.700 0.013 0.000 2.585 93 S HA 0.250 4.721 4.470 0.002 0.000 0.273 93 S C 0.644 175.251 174.600 0.010 0.000 1.339 93 S CA -0.583 57.623 58.200 0.009 0.000 1.028 93 S CB 1.146 64.350 63.200 0.006 0.000 0.906 93 S HN 0.242 nan 8.310 nan 0.000 0.528 94 T N -0.940 113.618 114.554 0.007 0.000 2.943 94 T HA 0.694 5.045 4.350 0.002 0.000 0.284 94 T C -0.451 174.252 174.700 0.005 0.000 1.015 94 T CA -0.844 61.259 62.100 0.007 0.000 1.042 94 T CB 1.082 69.953 68.868 0.004 0.000 1.055 94 T HN 0.607 nan 8.240 nan 0.000 0.500 95 V N 1.377 121.294 119.914 0.005 0.000 2.588 95 V HA 0.465 4.586 4.120 0.002 0.000 0.304 95 V C -0.239 175.856 176.094 0.002 0.000 1.042 95 V CA -0.932 61.370 62.300 0.004 0.000 0.877 95 V CB 1.699 33.524 31.823 0.005 0.000 0.996 95 V HN 0.981 nan 8.190 nan 0.000 0.425 96 E N 3.198 123.399 120.200 0.002 0.000 2.344 96 E HA 0.353 4.704 4.350 0.002 0.000 0.270 96 E C -0.683 175.917 176.600 0.000 0.000 1.021 96 E CA 0.224 56.624 56.400 0.001 0.000 0.887 96 E CB 0.675 30.375 29.700 0.001 0.000 0.997 96 E HN 0.495 nan 8.360 nan 0.000 0.429 97 I N 4.927 125.496 120.570 -0.001 0.000 2.304 97 I HA 0.209 4.380 4.170 0.002 0.000 0.291 97 I C 0.258 176.373 176.117 -0.003 0.000 1.018 97 I CA -0.432 60.866 61.300 -0.003 0.000 1.260 97 I CB 0.790 38.787 38.000 -0.006 0.000 1.390 97 I HN 0.197 nan 8.210 nan 0.000 0.475 98 K N 5.541 125.940 120.400 -0.002 0.000 2.164 98 K HA 0.305 4.626 4.320 0.002 0.000 0.258 98 K C 0.693 177.291 176.600 -0.002 0.000 0.951 98 K CA -0.883 55.403 56.287 -0.001 0.000 0.844 98 K CB 2.365 34.865 32.500 0.000 0.000 1.099 98 K HN 0.387 nan 8.250 nan 0.000 0.435 99 K N 1.783 122.182 120.400 -0.002 0.000 2.160 99 K HA -0.217 4.104 4.320 0.002 0.000 0.206 99 K C 1.567 178.167 176.600 -0.001 0.000 1.047 99 K CA 1.798 58.084 56.287 -0.003 0.000 0.930 99 K CB -0.074 32.424 32.500 -0.002 0.000 0.720 99 K HN 0.730 nan 8.250 nan 0.000 0.450 100 A N 0.975 123.796 122.820 0.001 0.000 2.119 100 A HA -0.110 4.211 4.320 0.002 0.000 0.217 100 A C 1.167 178.754 177.584 0.004 0.000 1.153 100 A CA 1.486 53.525 52.037 0.003 0.000 0.692 100 A CB -0.147 18.855 19.000 0.003 0.000 0.799 100 A HN 0.373 nan 8.150 nan 0.000 0.458 101 D N -0.133 120.270 120.400 0.004 0.000 2.323 101 D HA 0.068 4.709 4.640 0.002 0.000 0.209 101 D C 0.562 176.866 176.300 0.006 0.000 0.973 101 D CA 0.182 54.186 54.000 0.006 0.000 0.874 101 D CB -0.189 40.614 40.800 0.005 0.000 0.930 101 D HN 0.393 nan 8.370 nan 0.000 0.521 102 L N 1.716 122.940 121.223 0.002 0.000 2.499 102 L HA 0.079 4.420 4.340 0.002 0.000 0.273 102 L C 0.515 177.390 176.870 0.008 0.000 1.195 102 L CA -0.163 54.677 54.840 -0.000 0.000 0.882 102 L CB 0.550 42.605 42.059 -0.007 0.000 1.133 102 L HN -0.140 nan 8.230 nan 0.000 0.483 103 V N -0.550 119.372 119.914 0.014 0.000 3.126 103 V HA 0.503 4.623 4.120 0.002 0.000 0.314 103 V C 0.253 176.369 176.094 0.036 0.000 1.138 103 V CA -0.972 61.345 62.300 0.029 0.000 1.034 103 V CB 1.537 33.386 31.823 0.042 0.000 1.075 103 V HN 0.671 nan 8.190 nan 0.000 0.442 104 T N 2.101 116.689 114.554 0.056 0.000 2.891 104 T HA 0.158 4.509 4.350 0.002 0.000 0.296 104 T C -0.246 174.542 174.700 0.147 0.000 1.025 104 T CA 1.476 63.627 62.100 0.085 0.000 1.149 104 T CB -0.808 68.112 68.868 0.088 0.000 1.007 104 T HN 1.480 nan 8.240 nan 0.000 0.528 105 Y N 2.258 122.563 120.300 0.008 0.000 2.903 105 Y HA -0.265 4.285 4.550 0.001 0.000 0.119 105 Y C -0.137 175.764 175.900 0.002 0.000 1.882 105 Y CA 0.333 58.435 58.100 0.004 0.000 1.019 105 Y CB -1.445 37.017 38.460 0.004 0.000 1.646 105 Y HN 0.657 nan 8.280 nan 0.000 0.329 106 S N 6.032 121.500 115.700 -0.386 0.000 2.359 106 S HA 0.192 4.663 4.470 0.002 0.000 0.148 106 S C -1.344 173.067 174.600 -0.315 0.000 1.610 106 S CA -0.163 57.860 58.200 -0.295 0.000 1.274 106 S CB 1.128 64.256 63.200 -0.121 0.000 1.380 106 S HN 0.546 nan 8.310 nan 0.000 0.380 107 P HA -0.106 nan 4.420 nan 0.000 0.216 107 P C 1.312 178.520 177.300 -0.153 0.000 1.150 107 P CA 1.016 63.939 63.100 -0.295 0.000 0.837 107 P CB 0.122 31.626 31.700 -0.328 0.000 0.786 108 V N 0.414 120.250 119.914 -0.131 0.000 2.302 108 V HA -0.138 3.982 4.120 0.002 0.000 0.243 108 V C 2.700 178.764 176.094 -0.051 0.000 1.036 108 V CA 1.305 63.570 62.300 -0.059 0.000 1.020 108 V CB -0.938 30.869 31.823 -0.026 0.000 0.657 108 V HN -0.051 nan 8.190 nan 0.000 0.453 109 I N 1.334 121.866 120.570 -0.063 0.000 2.394 109 I HA -0.191 3.980 4.170 0.002 0.000 0.251 109 I C 2.631 178.722 176.117 -0.044 0.000 1.136 109 I CA 1.620 62.894 61.300 -0.044 0.000 1.425 109 I CB -1.366 36.609 38.000 -0.041 0.000 1.079 109 I HN 0.636 nan 8.210 nan 0.000 0.425 110 E N 1.824 121.987 120.200 -0.062 0.000 2.333 110 E HA -0.221 4.130 4.350 0.002 0.000 0.198 110 E C 1.496 178.074 176.600 -0.036 0.000 1.007 110 E CA 1.128 57.498 56.400 -0.050 0.000 0.845 110 E CB -0.224 29.437 29.700 -0.065 0.000 0.766 110 E HN 0.461 nan 8.360 nan 0.000 0.507 111 K N 0.034 120.413 120.400 -0.034 0.000 2.404 111 K HA 0.087 4.408 4.320 0.002 0.000 0.194 111 K C 0.752 177.343 176.600 -0.016 0.000 1.023 111 K CA 0.194 56.467 56.287 -0.023 0.000 1.094 111 K CB 0.472 32.960 32.500 -0.020 0.000 0.841 111 K HN 0.185 nan 8.250 nan 0.000 0.523 112 Q N 0.913 120.703 119.800 -0.017 0.000 2.141 112 Q HA 0.158 4.499 4.340 0.002 0.000 0.248 112 Q C -0.647 175.347 176.000 -0.010 0.000 0.834 112 Q CA -0.252 55.544 55.803 -0.012 0.000 1.096 112 Q CB 1.275 30.007 28.738 -0.010 0.000 1.189 112 Q HN -0.041 nan 8.270 nan 0.000 0.471 113 V N 0.679 120.587 119.914 -0.011 0.000 2.673 113 V HA 0.111 4.232 4.120 0.002 0.000 0.303 113 V C 1.439 177.529 176.094 -0.006 0.000 1.046 113 V CA 1.575 63.869 62.300 -0.009 0.000 1.126 113 V CB 0.720 32.538 31.823 -0.009 0.000 0.934 113 V HN 0.779 nan 8.190 nan 0.000 0.487 114 G N 3.377 112.174 108.800 -0.005 0.000 2.184 114 G HA2 -0.228 3.733 3.960 0.002 0.000 0.264 114 G HA3 -0.228 3.733 3.960 0.002 0.000 0.264 114 G C 0.097 174.995 174.900 -0.003 0.000 0.975 114 G CA 0.504 45.602 45.100 -0.004 0.000 0.642 114 G HN 0.687 nan 8.290 nan 0.000 0.536 115 Q N -0.570 119.228 119.800 -0.004 0.000 2.418 115 Q HA 0.780 5.121 4.340 0.002 0.000 0.276 115 Q C -0.079 175.920 176.000 -0.003 0.000 1.081 115 Q CA -0.364 55.437 55.803 -0.004 0.000 0.864 115 Q CB 1.962 30.697 28.738 -0.005 0.000 1.384 115 Q HN 0.754 nan 8.270 nan 0.000 0.467 116 A N 1.136 123.955 122.820 -0.002 0.000 2.330 116 A HA 0.706 5.027 4.320 0.002 0.000 0.327 116 A C -1.166 176.418 177.584 -0.000 0.000 1.155 116 A CA -0.541 51.496 52.037 -0.001 0.000 0.803 116 A CB 0.594 19.594 19.000 -0.000 0.000 1.208 116 A HN 0.697 nan 8.150 nan 0.000 0.477 117 I N 2.113 122.684 120.570 0.002 0.000 2.569 117 I HA 0.506 4.676 4.170 0.002 0.000 0.296 117 I C 0.618 176.740 176.117 0.008 0.000 1.028 117 I CA -0.393 60.909 61.300 0.004 0.000 1.082 117 I CB 2.272 40.274 38.000 0.003 0.000 1.264 117 I HN 0.838 nan 8.210 nan 0.000 0.429 118 T N 4.286 118.848 114.554 0.014 0.000 2.868 118 T HA 0.254 4.605 4.350 0.002 0.000 0.292 118 T C 1.319 176.035 174.700 0.027 0.000 1.028 118 T CA -0.569 61.544 62.100 0.021 0.000 1.059 118 T CB 1.113 69.998 68.868 0.029 0.000 0.991 118 T HN 0.610 nan 8.240 nan 0.000 0.531 119 L N 0.608 121.849 121.223 0.030 0.000 2.083 119 L HA -0.042 4.299 4.340 0.002 0.000 0.209 119 L C 2.631 179.532 176.870 0.051 0.000 1.083 119 L CA 1.850 56.707 54.840 0.029 0.000 0.752 119 L CB -0.702 41.376 42.059 0.031 0.000 0.899 119 L HN 0.846 nan 8.230 nan 0.000 0.433 120 D N 0.072 120.533 120.400 0.101 0.000 2.117 120 D HA -0.224 4.417 4.640 0.002 0.000 0.197 120 D C 1.696 178.100 176.300 0.174 0.000 0.987 120 D CA 1.325 55.447 54.000 0.204 0.000 0.829 120 D CB 0.148 41.081 40.800 0.221 0.000 0.961 120 D HN 0.195 nan 8.370 nan 0.000 0.460 121 D N -0.416 120.048 120.400 0.107 0.000 2.219 121 D HA -0.049 4.592 4.640 0.002 0.000 0.205 121 D C 1.926 178.260 176.300 0.058 0.000 0.970 121 D CA 0.961 55.020 54.000 0.098 0.000 0.851 121 D CB -0.302 40.525 40.800 0.046 0.000 0.943 121 D HN 0.323 nan 8.370 nan 0.000 0.488 122 A N 0.138 122.958 122.820 -0.000 0.000 1.930 122 A HA -0.155 4.166 4.320 0.002 0.000 0.217 122 A C 2.483 179.972 177.584 -0.158 0.000 1.175 122 A CA 0.933 52.940 52.037 -0.050 0.000 0.627 122 A CB -0.865 18.113 19.000 -0.038 0.000 0.815 122 A HN 0.319 nan 8.150 nan 0.000 0.443 123 c N -2.037 116.410 118.600 -0.256 0.000 2.446 123 c HA -0.036 4.535 4.570 0.002 0.000 0.277 123 c C 2.399 175.949 174.090 -0.899 0.000 1.275 123 c CA 0.953 56.902 56.329 -0.633 0.000 1.727 123 c CB -1.538 40.425 42.510 -0.913 0.000 2.010 123 c HN 0.696 nan 8.230 nan 0.000 0.486 124 F N 2.096 121.604 119.950 -0.737 0.000 2.126 124 F HA -0.115 4.413 4.527 0.001 0.000 0.299 124 F C 2.285 177.891 175.800 -0.324 0.000 1.096 124 F CA 1.709 59.379 58.000 -0.551 0.000 1.255 124 F CB -0.436 38.527 39.000 -0.060 0.000 0.997 124 F HN 0.175 nan 8.300 nan 0.000 0.479 125 A N -1.057 121.701 122.820 -0.103 0.000 1.877 125 A HA -0.211 4.110 4.320 0.002 0.000 0.216 125 A C 2.243 179.690 177.584 -0.228 0.000 1.186 125 A CA 2.270 54.240 52.037 -0.112 0.000 0.620 125 A CB -1.549 17.437 19.000 -0.023 0.000 0.822 125 A HN 0.429 nan 8.150 nan 0.000 0.443 126 T N -1.227 113.175 114.554 -0.253 0.000 2.951 126 T HA -0.037 4.314 4.350 0.002 0.000 0.268 126 T C 1.859 176.389 174.700 -0.283 0.000 1.073 126 T CA 1.436 63.399 62.100 -0.227 0.000 1.134 126 T CB -0.309 68.436 68.868 -0.205 0.000 0.884 126 T HN 0.238 nan 8.240 nan 0.000 0.479 127 M N 1.193 120.541 119.600 -0.419 0.000 2.288 127 M HA 0.048 4.529 4.480 0.002 0.000 0.266 127 M C 2.578 178.700 176.300 -0.297 0.000 1.072 127 M CA 1.443 56.531 55.300 -0.354 0.000 1.132 127 M CB -1.409 30.937 32.600 -0.424 0.000 1.386 127 M HN 0.445 nan 8.290 nan 0.000 0.432 128 T N -3.638 110.657 114.554 -0.433 0.000 3.051 128 T HA 0.034 4.385 4.350 0.002 0.000 0.255 128 T C 1.533 176.122 174.700 -0.184 0.000 1.085 128 T CA 1.297 63.183 62.100 -0.356 0.000 1.109 128 T CB -0.337 68.148 68.868 -0.638 0.000 0.921 128 T HN 0.402 nan 8.240 nan 0.000 0.488 129 T N -2.879 111.590 114.554 -0.142 0.000 3.004 129 T HA 0.381 4.731 4.350 0.002 0.000 0.266 129 T C 1.037 175.797 174.700 0.101 0.000 0.986 129 T CA 0.599 62.700 62.100 0.001 0.000 0.902 129 T CB -0.099 68.776 68.868 0.012 0.000 1.118 129 T HN 0.259 nan 8.240 nan 0.000 0.522 130 S N 1.122 116.823 115.700 0.002 0.000 3.228 130 S HA -0.161 4.310 4.470 0.002 0.000 0.282 130 S C -0.052 174.617 174.600 0.115 0.000 1.286 130 S CA 0.728 58.947 58.200 0.031 0.000 1.066 130 S CB -1.991 61.236 63.200 0.045 0.000 1.277 130 S HN 0.884 nan 8.310 nan 0.000 0.661 131 D N 1.330 121.758 120.400 0.048 0.000 2.662 131 D HA -0.041 4.600 4.640 0.002 0.000 0.233 131 D C 1.242 177.553 176.300 0.019 0.000 1.129 131 D CA 0.494 54.478 54.000 -0.027 0.000 0.851 131 D CB 0.218 40.960 40.800 -0.097 0.000 1.152 131 D HN 0.456 nan 8.370 nan 0.000 0.507 132 N N 2.548 121.289 118.700 0.068 0.000 2.300 132 N HA -0.093 4.648 4.740 0.002 0.000 0.179 132 N C 1.452 176.999 175.510 0.061 0.000 1.016 132 N CA 0.831 53.936 53.050 0.092 0.000 0.876 132 N CB 0.051 38.618 38.487 0.133 0.000 0.979 132 N HN 0.447 nan 8.380 nan 0.000 0.432 133 T N 1.171 115.738 114.554 0.021 0.000 2.857 133 T HA 0.012 4.363 4.350 0.002 0.000 0.266 133 T C 2.062 176.768 174.700 0.010 0.000 1.048 133 T CA 1.061 63.170 62.100 0.015 0.000 1.139 133 T CB -0.163 68.701 68.868 -0.006 0.000 0.874 133 T HN 0.276 nan 8.240 nan 0.000 0.455 134 A N 1.585 124.398 122.820 -0.012 0.000 1.908 134 A HA 0.100 4.421 4.320 0.002 0.000 0.218 134 A C 2.633 180.209 177.584 -0.013 0.000 1.181 134 A CA 1.861 53.882 52.037 -0.026 0.000 0.627 134 A CB -1.078 17.886 19.000 -0.060 0.000 0.818 134 A HN 0.506 nan 8.150 nan 0.000 0.445 135 A N 0.116 122.943 122.820 0.012 0.000 1.902 135 A HA -0.183 4.138 4.320 0.002 0.000 0.217 135 A C 1.895 179.557 177.584 0.130 0.000 1.181 135 A CA 1.809 53.887 52.037 0.068 0.000 0.623 135 A CB -0.598 18.483 19.000 0.135 0.000 0.818 135 A HN 0.530 nan 8.150 nan 0.000 0.443 136 N N 0.095 118.858 118.700 0.105 0.000 2.244 136 N HA -0.055 4.686 4.740 0.002 0.000 0.183 136 N C 1.539 177.081 175.510 0.054 0.000 1.016 136 N CA 1.212 54.312 53.050 0.083 0.000 0.866 136 N CB -0.431 38.092 38.487 0.059 0.000 0.980 136 N HN 0.580 nan 8.380 nan 0.000 0.430 137 I N 0.553 121.144 120.570 0.035 0.000 2.226 137 I HA -0.211 3.960 4.170 0.002 0.000 0.245 137 I C 1.689 177.820 176.117 0.022 0.000 1.100 137 I CA 0.684 61.996 61.300 0.020 0.000 1.374 137 I CB -0.113 37.891 38.000 0.006 0.000 1.057 137 I HN 0.042 nan 8.210 nan 0.000 0.413 138 I N 0.627 121.212 120.570 0.024 0.000 2.179 138 I HA -0.260 3.911 4.170 0.002 0.000 0.242 138 I C 2.559 178.706 176.117 0.050 0.000 1.088 138 I CA 1.710 63.025 61.300 0.024 0.000 1.357 138 I CB -1.110 36.892 38.000 0.004 0.000 1.051 138 I HN 0.240 nan 8.210 nan 0.000 0.409 139 L N 0.136 121.410 121.223 0.084 0.000 2.042 139 L HA -0.228 4.113 4.340 0.002 0.000 0.210 139 L C 2.561 179.456 176.870 0.043 0.000 1.076 139 L CA 1.310 56.199 54.840 0.081 0.000 0.749 139 L CB -0.581 41.529 42.059 0.084 0.000 0.893 139 L HN 0.175 nan 8.230 nan 0.000 0.432 140 S N -0.460 115.260 115.700 0.034 0.000 2.447 140 S HA -0.085 4.386 4.470 0.002 0.000 0.233 140 S C 1.922 176.533 174.600 0.017 0.000 1.006 140 S CA 1.062 59.275 58.200 0.021 0.000 0.957 140 S CB -0.099 63.111 63.200 0.018 0.000 0.773 140 S HN 0.506 nan 8.310 nan 0.000 0.507 141 A N 0.639 123.470 122.820 0.018 0.000 2.195 141 A HA 0.219 4.540 4.320 0.002 0.000 0.210 141 A C 1.595 179.183 177.584 0.006 0.000 1.165 141 A CA 0.547 52.590 52.037 0.011 0.000 0.806 141 A CB -0.060 18.946 19.000 0.009 0.000 0.847 141 A HN 0.509 nan 8.150 nan 0.000 0.482 142 V N -4.498 115.422 119.914 0.011 0.000 3.043 142 V HA 0.612 4.733 4.120 0.002 0.000 0.357 142 V C 0.864 176.965 176.094 0.011 0.000 1.372 142 V CA 0.329 62.628 62.300 -0.001 0.000 1.214 142 V CB -0.721 31.093 31.823 -0.015 0.000 1.224 142 V HN 1.255 nan 8.190 nan 0.000 0.507 143 G N -0.888 107.922 108.800 0.017 0.000 2.131 143 G HA2 0.177 4.138 3.960 0.002 0.000 0.223 143 G HA3 0.177 4.138 3.960 0.002 0.000 0.223 143 G C 1.222 176.136 174.900 0.025 0.000 0.990 143 G CA 0.165 45.278 45.100 0.022 0.000 0.671 143 G HN 2.349 nan 8.290 nan 0.000 0.521 144 G N -0.703 108.111 108.800 0.024 0.000 2.752 144 G HA2 0.009 3.970 3.960 0.002 0.000 0.234 144 G HA3 0.009 3.970 3.960 0.002 0.000 0.234 144 G C -0.741 174.166 174.900 0.012 0.000 1.367 144 G CA 0.351 45.460 45.100 0.015 0.000 0.879 144 G HN 0.616 nan 8.290 nan 0.000 0.563 145 P HA -0.059 nan 4.420 nan 0.000 0.216 145 P C 1.939 179.242 177.300 0.005 0.000 1.150 145 P CA 2.063 65.142 63.100 -0.034 0.000 0.843 145 P CB -0.042 31.619 31.700 -0.064 0.000 0.787 146 K N -1.047 119.359 120.400 0.011 0.000 2.057 146 K HA -0.054 4.267 4.320 0.002 0.000 0.207 146 K C 2.325 178.956 176.600 0.050 0.000 1.049 146 K CA 1.589 57.891 56.287 0.025 0.000 0.931 146 K CB -0.998 31.514 32.500 0.019 0.000 0.714 146 K HN 0.170 nan 8.250 nan 0.000 0.440 147 G N 0.927 109.760 108.800 0.055 0.000 2.402 147 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 147 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 147 G C 1.582 176.558 174.900 0.127 0.000 1.162 147 G CA 0.564 45.710 45.100 0.077 0.000 0.777 147 G HN 0.077 nan 8.290 nan 0.000 0.539 148 V N 1.064 121.054 119.914 0.125 0.000 2.295 148 V HA -0.194 3.927 4.120 0.002 0.000 0.246 148 V C 3.173 179.393 176.094 0.209 0.000 1.049 148 V CA 2.394 64.817 62.300 0.205 0.000 1.024 148 V CB -0.923 31.006 31.823 0.176 0.000 0.648 148 V HN 0.390 nan 8.190 nan 0.000 0.447 149 T N -0.497 114.128 114.554 0.119 0.000 2.746 149 T HA -0.187 4.164 4.350 0.002 0.000 0.267 149 T C 1.657 176.407 174.700 0.084 0.000 1.039 149 T CA 1.632 63.780 62.100 0.080 0.000 1.142 149 T CB -0.393 68.499 68.868 0.040 0.000 0.866 149 T HN 0.472 nan 8.240 nan 0.000 0.444 150 D N 0.531 120.993 120.400 0.102 0.000 2.123 150 D HA -0.059 4.582 4.640 0.002 0.000 0.196 150 D C 1.675 178.064 176.300 0.149 0.000 0.992 150 D CA 0.754 54.816 54.000 0.103 0.000 0.833 150 D CB -0.475 40.387 40.800 0.103 0.000 0.954 150 D HN 0.426 nan 8.370 nan 0.000 0.455 151 F N 1.040 121.003 119.950 0.021 0.000 2.134 151 F HA -0.156 4.372 4.527 0.002 0.000 0.299 151 F C 2.147 177.948 175.800 0.001 0.000 1.097 151 F CA 0.854 58.848 58.000 -0.010 0.000 1.264 151 F CB -0.021 38.974 39.000 -0.008 0.000 1.001 151 F HN -0.120 nan 8.300 nan 0.000 0.479 152 L N 0.221 121.398 121.223 -0.078 0.000 2.017 152 L HA -0.232 4.109 4.340 0.002 0.000 0.208 152 L C 2.688 179.458 176.870 -0.166 0.000 1.073 152 L CA 1.035 55.762 54.840 -0.188 0.000 0.745 152 L CB -0.643 41.386 42.059 -0.050 0.000 0.894 152 L HN 0.050 nan 8.230 nan 0.000 0.432 153 R N 0.041 120.497 120.500 -0.074 0.000 2.096 153 R HA -0.156 4.185 4.340 0.002 0.000 0.235 153 R C 2.151 178.409 176.300 -0.070 0.000 1.127 153 R CA 1.255 57.319 56.100 -0.060 0.000 0.968 153 R CB -0.651 29.638 30.300 -0.019 0.000 0.861 153 R HN 0.564 nan 8.270 nan 0.000 0.440 154 Q N 0.078 119.841 119.800 -0.062 0.000 2.124 154 Q HA -0.053 4.288 4.340 0.002 0.000 0.202 154 Q C 2.027 177.962 176.000 -0.108 0.000 0.977 154 Q CA 0.974 56.750 55.803 -0.045 0.000 0.850 154 Q CB -0.112 28.643 28.738 0.027 0.000 0.901 154 Q HN 0.274 nan 8.270 nan 0.000 0.429 155 I N -0.519 119.912 120.570 -0.232 0.000 3.444 155 I HA -0.035 4.136 4.170 0.002 0.000 0.287 155 I C 0.701 176.709 176.117 -0.182 0.000 1.302 155 I CA 0.720 61.876 61.300 -0.240 0.000 1.368 155 I CB 0.028 37.789 38.000 -0.398 0.000 1.048 155 I HN 0.423 nan 8.210 nan 0.000 0.487 156 G N 0.667 109.377 108.800 -0.149 0.000 2.179 156 G HA2 -0.239 3.722 3.960 0.002 0.000 0.220 156 G HA3 -0.239 3.722 3.960 0.002 0.000 0.220 156 G C 0.090 174.912 174.900 -0.130 0.000 0.990 156 G CA 0.111 45.140 45.100 -0.119 0.000 0.646 156 G HN 0.429 nan 8.290 nan 0.000 0.517 157 D N 0.850 121.155 120.400 -0.158 0.000 2.336 157 D HA 0.384 5.025 4.640 0.002 0.000 0.249 157 D C 1.325 177.563 176.300 -0.103 0.000 1.213 157 D CA -0.152 53.761 54.000 -0.144 0.000 0.870 157 D CB 0.583 41.279 40.800 -0.175 0.000 1.076 157 D HN 0.416 nan 8.370 nan 0.000 0.483 158 K N 2.369 122.716 120.400 -0.088 0.000 2.393 158 K HA 0.049 4.370 4.320 0.002 0.000 0.193 158 K C 0.773 177.336 176.600 -0.062 0.000 1.026 158 K CA 0.313 56.559 56.287 -0.068 0.000 1.064 158 K CB 0.905 33.366 32.500 -0.064 0.000 0.833 158 K HN 0.262 nan 8.250 nan 0.000 0.521 159 E N 0.206 120.364 120.200 -0.069 0.000 2.228 159 E HA 0.050 4.401 4.350 0.002 0.000 0.197 159 E C -0.058 176.510 176.600 -0.053 0.000 0.909 159 E CA 0.415 56.777 56.400 -0.063 0.000 0.911 159 E CB 0.329 29.985 29.700 -0.073 0.000 0.887 159 E HN -0.031 nan 8.360 nan 0.000 0.481 160 T N 3.021 117.544 114.554 -0.051 0.000 2.934 160 T HA 0.195 4.546 4.350 0.002 0.000 0.306 160 T C 0.035 174.730 174.700 -0.008 0.000 1.042 160 T CA 0.326 62.410 62.100 -0.025 0.000 1.145 160 T CB 0.126 68.986 68.868 -0.013 0.000 0.982 160 T HN 0.157 nan 8.240 nan 0.000 0.544 161 R N 1.574 122.076 120.500 0.002 0.000 2.626 161 R HA 0.712 5.053 4.340 0.002 0.000 0.274 161 R C -2.034 174.265 176.300 -0.001 0.000 1.031 161 R CA -1.148 54.954 56.100 0.002 0.000 0.898 161 R CB 1.020 31.312 30.300 -0.013 0.000 1.222 161 R HN 0.416 nan 8.270 nan 0.000 0.455 162 L N 1.711 122.927 121.223 -0.012 0.000 2.341 162 L HA 0.484 4.825 4.340 0.002 0.000 0.278 162 L C -0.914 175.914 176.870 -0.069 0.000 1.005 162 L CA 0.181 54.978 54.840 -0.072 0.000 0.818 162 L CB 2.091 44.085 42.059 -0.108 0.000 1.259 162 L HN 0.897 nan 8.230 nan 0.000 0.418 163 D N 1.929 122.277 120.400 -0.088 0.000 2.415 163 D HA 0.258 4.899 4.640 0.002 0.000 0.269 163 D C -0.093 176.165 176.300 -0.069 0.000 1.099 163 D CA 0.023 53.986 54.000 -0.061 0.000 0.865 163 D CB 0.600 41.376 40.800 -0.041 0.000 1.359 163 D HN 0.366 nan 8.370 nan 0.000 0.506 164 R N 0.393 120.833 120.500 -0.100 0.000 2.912 164 R HA 0.658 4.999 4.340 0.002 0.000 0.262 164 R C -0.543 175.674 176.300 -0.138 0.000 1.057 164 R CA -0.932 55.117 56.100 -0.087 0.000 0.981 164 R CB 2.132 32.400 30.300 -0.053 0.000 1.201 164 R HN -0.011 nan 8.270 nan 0.000 0.484 165 I N -2.417 118.102 120.570 -0.086 0.000 3.474 165 I HA 0.474 4.645 4.170 0.002 0.000 0.294 165 I C -0.150 175.952 176.117 -0.024 0.000 1.185 165 I CA -0.999 60.255 61.300 -0.076 0.000 1.003 165 I CB 1.030 39.016 38.000 -0.023 0.000 1.327 165 I HN 0.228 nan 8.210 nan 0.000 0.541 166 E N 2.425 122.648 120.200 0.038 0.000 2.373 166 E HA 0.181 4.532 4.350 0.002 0.000 0.267 166 E C -1.907 174.724 176.600 0.053 0.000 1.032 166 E CA -1.550 54.897 56.400 0.079 0.000 0.889 166 E CB 0.955 30.735 29.700 0.133 0.000 0.984 166 E HN 0.470 nan 8.360 nan 0.000 0.425 167 P HA 0.041 nan 4.420 nan 0.000 0.257 167 P C -0.156 177.174 177.300 0.050 0.000 1.241 167 P CA 0.340 63.477 63.100 0.062 0.000 0.816 167 P CB 0.450 32.184 31.700 0.056 0.000 1.150 168 D N 1.589 122.008 120.400 0.033 0.000 2.221 168 D HA -0.181 4.460 4.640 0.002 0.000 0.204 168 D C 1.868 178.185 176.300 0.029 0.000 0.982 168 D CA 1.000 55.016 54.000 0.028 0.000 0.857 168 D CB -1.128 39.681 40.800 0.015 0.000 0.934 168 D HN 0.257 nan 8.370 nan 0.000 0.475 169 L N -1.286 119.945 121.223 0.013 0.000 2.456 169 L HA 0.077 4.418 4.340 0.002 0.000 0.224 169 L C 1.085 177.991 176.870 0.060 0.000 1.148 169 L CA 1.316 56.158 54.840 0.003 0.000 0.825 169 L CB -0.520 41.491 42.059 -0.081 0.000 0.937 169 L HN -0.149 nan 8.230 nan 0.000 0.450 170 N N 0.523 119.272 118.700 0.081 0.000 2.398 170 N HA -0.082 4.659 4.740 0.002 0.000 0.188 170 N C 1.486 177.063 175.510 0.113 0.000 1.122 170 N CA 0.547 53.660 53.050 0.105 0.000 0.866 170 N CB 0.038 38.581 38.487 0.094 0.000 0.970 170 N HN 0.645 nan 8.380 nan 0.000 0.462 171 E N 1.041 121.308 120.200 0.111 0.000 2.108 171 E HA -0.209 4.142 4.350 0.002 0.000 0.203 171 E C 0.790 177.561 176.600 0.284 0.000 1.022 171 E CA 1.545 58.041 56.400 0.160 0.000 0.823 171 E CB -0.189 29.598 29.700 0.144 0.000 0.744 171 E HN 0.352 nan 8.360 nan 0.000 0.456 172 G N 1.536 110.472 108.800 0.227 0.000 2.198 172 G HA2 -0.357 3.604 3.960 0.002 0.000 0.260 172 G HA3 -0.357 3.604 3.960 0.002 0.000 0.260 172 G C -0.077 174.933 174.900 0.183 0.000 1.025 172 G CA 0.741 45.991 45.100 0.251 0.000 0.769 172 G HN 0.504 nan 8.290 nan 0.000 0.507 173 K N -0.331 120.091 120.400 0.036 0.000 2.270 173 K HA 0.653 4.973 4.320 0.002 0.000 0.276 173 K C 0.591 177.023 176.600 -0.279 0.000 1.023 173 K CA -1.156 54.921 56.287 -0.350 0.000 0.955 173 K CB 1.630 33.993 32.500 -0.227 0.000 0.975 173 K HN 0.254 nan 8.250 nan 0.000 0.471 174 L N 3.039 124.028 121.223 -0.390 0.000 2.540 174 L HA 0.076 4.417 4.340 0.002 0.000 0.276 174 L C 1.212 177.975 176.870 -0.179 0.000 1.212 174 L CA 2.234 56.926 54.840 -0.246 0.000 0.893 174 L CB -0.025 41.889 42.059 -0.240 0.000 1.138 174 L HN 1.072 nan 8.230 nan 0.000 0.491 175 G N 2.434 111.145 108.800 -0.149 0.000 2.212 175 G HA2 -0.299 3.662 3.960 0.002 0.000 0.266 175 G HA3 -0.299 3.662 3.960 0.002 0.000 0.266 175 G C 0.277 175.119 174.900 -0.097 0.000 0.978 175 G CA 0.304 45.332 45.100 -0.120 0.000 0.632 175 G HN 0.814 nan 8.290 nan 0.000 0.537 176 D N 0.525 120.870 120.400 -0.092 0.000 2.343 176 D HA 0.384 5.025 4.640 0.002 0.000 0.255 176 D C 1.779 178.045 176.300 -0.057 0.000 1.187 176 D CA -0.330 53.633 54.000 -0.062 0.000 0.875 176 D CB 0.546 41.320 40.800 -0.044 0.000 1.136 176 D HN 0.204 nan 8.370 nan 0.000 0.469 177 L N 3.155 124.347 121.223 -0.051 0.000 2.492 177 L HA 0.091 4.432 4.340 0.002 0.000 0.223 177 L C 1.331 178.179 176.870 -0.035 0.000 1.132 177 L CA 0.205 55.015 54.840 -0.050 0.000 0.850 177 L CB -0.078 41.951 42.059 -0.049 0.000 0.966 177 L HN 0.133 nan 8.230 nan 0.000 0.454 178 R N 1.348 121.831 120.500 -0.027 0.000 2.537 178 R HA -0.010 4.331 4.340 0.002 0.000 0.280 178 R C -0.136 176.157 176.300 -0.012 0.000 1.058 178 R CA 0.031 56.119 56.100 -0.021 0.000 1.057 178 R CB 0.114 30.403 30.300 -0.018 0.000 0.973 178 R HN 0.154 nan 8.270 nan 0.000 0.438 179 D N 0.582 120.970 120.400 -0.019 0.000 2.689 179 D HA -0.157 4.484 4.640 0.002 0.000 0.237 179 D C -0.228 176.092 176.300 0.033 0.000 1.148 179 D CA 1.654 55.649 54.000 -0.008 0.000 0.656 179 D CB -1.077 39.714 40.800 -0.016 0.000 1.050 179 D HN 0.738 nan 8.370 nan 0.000 0.426 180 T N -3.803 110.760 114.554 0.015 0.000 2.926 180 T HA 0.758 5.109 4.350 0.002 0.000 0.289 180 T C 0.049 174.742 174.700 -0.011 0.000 1.054 180 T CA -0.491 61.616 62.100 0.013 0.000 1.015 180 T CB 3.497 72.350 68.868 -0.025 0.000 1.167 180 T HN 0.069 nan 8.240 nan 0.000 0.526 181 T N -0.141 114.381 114.554 -0.053 0.000 2.681 181 T HA 0.754 5.105 4.350 0.002 0.000 0.296 181 T C -1.137 173.481 174.700 -0.137 0.000 1.157 181 T CA -0.190 61.850 62.100 -0.099 0.000 1.025 181 T CB 1.420 70.220 68.868 -0.113 0.000 1.441 181 T HN 1.266 nan 8.240 nan 0.000 0.504 182 T N -0.121 114.349 114.554 -0.140 0.000 2.924 182 T HA 0.613 4.964 4.350 0.002 0.000 0.291 182 T C -2.273 172.331 174.700 -0.160 0.000 1.045 182 T CA -1.788 60.261 62.100 -0.085 0.000 1.015 182 T CB 1.508 70.341 68.868 -0.057 0.000 1.103 182 T HN 0.272 nan 8.240 nan 0.000 0.496 183 P HA -0.040 nan 4.420 nan 0.000 0.215 183 P C 1.275 178.562 177.300 -0.022 0.000 1.153 183 P CA 1.223 64.283 63.100 -0.067 0.000 0.853 183 P CB 0.102 31.797 31.700 -0.008 0.000 0.788 184 K N -0.678 119.694 120.400 -0.047 0.000 2.057 184 K HA -0.043 4.278 4.320 0.002 0.000 0.206 184 K C 2.162 178.721 176.600 -0.069 0.000 1.050 184 K CA 1.398 57.651 56.287 -0.058 0.000 0.935 184 K CB -0.641 31.806 32.500 -0.089 0.000 0.715 184 K HN 0.022 nan 8.250 nan 0.000 0.439 185 A N 1.382 124.153 122.820 -0.082 0.000 1.858 185 A HA -0.172 4.149 4.320 0.002 0.000 0.216 185 A C 2.145 179.674 177.584 -0.091 0.000 1.190 185 A CA 1.350 53.330 52.037 -0.095 0.000 0.617 185 A CB -0.505 18.438 19.000 -0.095 0.000 0.827 185 A HN 0.250 nan 8.150 nan 0.000 0.443 186 I N -0.187 120.347 120.570 -0.060 0.000 2.315 186 I HA -0.123 4.047 4.170 0.002 0.000 0.248 186 I C 2.552 178.667 176.117 -0.003 0.000 1.117 186 I CA 1.177 62.466 61.300 -0.018 0.000 1.404 186 I CB -0.429 37.614 38.000 0.072 0.000 1.071 186 I HN 0.291 nan 8.210 nan 0.000 0.419 187 A N -0.822 122.013 122.820 0.025 0.000 1.902 187 A HA -0.189 4.132 4.320 0.002 0.000 0.217 187 A C 2.447 180.030 177.584 -0.002 0.000 1.181 187 A CA 2.130 54.197 52.037 0.050 0.000 0.623 187 A CB -1.081 17.962 19.000 0.072 0.000 0.818 187 A HN 0.460 nan 8.150 nan 0.000 0.443 188 S N -0.520 115.149 115.700 -0.053 0.000 2.368 188 S HA -0.131 4.340 4.470 0.002 0.000 0.225 188 S C 2.064 176.564 174.600 -0.167 0.000 1.030 188 S CA 1.809 59.955 58.200 -0.090 0.000 0.999 188 S CB -0.551 62.580 63.200 -0.116 0.000 0.844 188 S HN 0.695 nan 8.310 nan 0.000 0.459 189 T N 2.793 117.195 114.554 -0.253 0.000 2.746 189 T HA 0.038 4.389 4.350 0.002 0.000 0.267 189 T C 1.720 176.028 174.700 -0.654 0.000 1.039 189 T CA 0.896 62.678 62.100 -0.529 0.000 1.142 189 T CB -0.373 68.165 68.868 -0.551 0.000 0.866 189 T HN 0.244 nan 8.240 nan 0.000 0.444 190 L N 1.098 122.147 121.223 -0.289 0.000 2.093 190 L HA -0.101 4.239 4.340 0.002 0.000 0.208 190 L C 2.633 179.493 176.870 -0.017 0.000 1.085 190 L CA 1.203 55.995 54.840 -0.081 0.000 0.755 190 L CB -0.653 41.450 42.059 0.075 0.000 0.904 190 L HN 0.424 nan 8.230 nan 0.000 0.435 191 N N 0.348 119.062 118.700 0.023 0.000 2.069 191 N HA -0.236 4.505 4.740 0.002 0.000 0.191 191 N C 1.844 177.409 175.510 0.091 0.000 1.031 191 N CA 1.337 54.485 53.050 0.164 0.000 0.852 191 N CB 0.131 38.688 38.487 0.117 0.000 1.018 191 N HN 0.296 nan 8.380 nan 0.000 0.423 192 K N -0.241 120.128 120.400 -0.052 0.000 2.026 192 K HA -0.115 4.206 4.320 0.002 0.000 0.208 192 K C 1.955 178.581 176.600 0.042 0.000 1.048 192 K CA 1.218 57.478 56.287 -0.046 0.000 0.929 192 K CB -0.247 32.161 32.500 -0.152 0.000 0.713 192 K HN 0.138 nan 8.250 nan 0.000 0.439 193 F N 1.311 121.222 119.950 -0.066 0.000 2.095 193 F HA -0.172 4.356 4.527 0.001 0.000 0.298 193 F C 2.079 177.781 175.800 -0.163 0.000 1.104 193 F CA 1.202 59.161 58.000 -0.069 0.000 1.232 193 F CB -0.792 38.189 39.000 -0.032 0.000 0.987 193 F HN -0.041 nan 8.300 nan 0.000 0.475 194 L N -2.622 118.525 121.223 -0.125 0.000 2.249 194 L HA -0.071 4.270 4.340 0.002 0.000 0.207 194 L C 1.511 177.862 176.870 -0.865 0.000 1.090 194 L CA 0.736 55.204 54.840 -0.620 0.000 0.802 194 L CB -0.343 41.073 42.059 -1.071 0.000 0.947 194 L HN 0.006 nan 8.230 nan 0.000 0.453 195 F N -0.979 118.981 119.950 0.016 0.000 2.728 195 F HA 0.349 4.877 4.527 0.001 0.000 0.314 195 F C 1.528 177.327 175.800 -0.001 0.000 1.094 195 F CA -0.519 57.470 58.000 -0.018 0.000 1.217 195 F CB -0.501 38.474 39.000 -0.042 0.000 1.056 195 F HN -0.140 nan 8.300 nan 0.000 0.577 196 G N -0.380 108.489 108.800 0.115 0.000 2.531 196 G HA2 0.334 4.295 3.960 0.002 0.000 0.253 196 G HA3 0.334 4.295 3.960 0.002 0.000 0.253 196 G C 0.479 175.424 174.900 0.074 0.000 1.439 196 G CA -0.209 44.943 45.100 0.088 0.000 1.056 196 G HN 0.062 nan 8.290 nan 0.000 0.555 197 S N -0.442 115.303 115.700 0.075 0.000 2.749 197 S HA 0.332 4.803 4.470 0.002 0.000 0.246 197 S C 1.805 176.470 174.600 0.109 0.000 1.023 197 S CA 0.292 58.537 58.200 0.076 0.000 1.012 197 S CB 0.876 64.112 63.200 0.060 0.000 0.942 197 S HN 0.781 nan 8.310 nan 0.000 0.531 198 A N 1.260 124.166 122.820 0.144 0.000 1.972 198 A HA 0.142 4.463 4.320 0.002 0.000 0.219 198 A C 0.752 178.504 177.584 0.280 0.000 1.169 198 A CA 1.051 53.226 52.037 0.230 0.000 0.635 198 A CB -0.199 18.939 19.000 0.229 0.000 0.810 198 A HN 0.478 nan 8.150 nan 0.000 0.446 199 L N -0.005 121.330 121.223 0.188 0.000 2.330 199 L HA 0.364 4.705 4.340 0.002 0.000 0.271 199 L C 0.682 177.589 176.870 0.062 0.000 1.013 199 L CA -0.760 54.161 54.840 0.134 0.000 0.816 199 L CB 1.947 44.055 42.059 0.082 0.000 1.287 199 L HN 0.310 nan 8.230 nan 0.000 0.435 200 S N -0.154 115.563 115.700 0.028 0.000 2.589 200 S HA 0.081 4.552 4.470 0.002 0.000 0.265 200 S C 0.774 175.363 174.600 -0.018 0.000 1.342 200 S CA -0.477 57.724 58.200 0.002 0.000 1.005 200 S CB 0.900 64.091 63.200 -0.016 0.000 0.909 200 S HN 0.705 nan 8.310 nan 0.000 0.555 201 E N 0.397 120.585 120.200 -0.020 0.000 2.118 201 E HA -0.158 4.193 4.350 0.002 0.000 0.195 201 E C 1.912 178.479 176.600 -0.055 0.000 0.992 201 E CA 1.375 57.755 56.400 -0.033 0.000 0.804 201 E CB -0.225 29.460 29.700 -0.023 0.000 0.741 201 E HN 0.604 nan 8.360 nan 0.000 0.458 202 M N 0.691 120.258 119.600 -0.055 0.000 2.117 202 M HA -0.128 4.353 4.480 0.002 0.000 0.262 202 M C 1.753 177.987 176.300 -0.110 0.000 1.065 202 M CA 1.176 56.431 55.300 -0.074 0.000 1.114 202 M CB -0.831 31.731 32.600 -0.064 0.000 1.361 202 M HN 0.055 nan 8.290 nan 0.000 0.408 203 N N 0.385 119.026 118.700 -0.099 0.000 2.270 203 N HA -0.102 4.639 4.740 0.002 0.000 0.181 203 N C 1.733 177.155 175.510 -0.148 0.000 1.016 203 N CA 0.929 53.901 53.050 -0.131 0.000 0.870 203 N CB -0.218 38.222 38.487 -0.078 0.000 0.979 203 N HN 0.491 nan 8.380 nan 0.000 0.431 204 Q N 0.408 120.141 119.800 -0.113 0.000 2.084 204 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 204 Q C 1.857 177.759 176.000 -0.164 0.000 0.978 204 Q CA 1.337 57.058 55.803 -0.135 0.000 0.844 204 Q CB -0.027 28.634 28.738 -0.128 0.000 0.898 204 Q HN 0.078 nan 8.270 nan 0.000 0.426 205 K N 1.452 121.765 120.400 -0.146 0.000 2.057 205 K HA -0.152 4.169 4.320 0.002 0.000 0.206 205 K C 1.814 178.299 176.600 -0.192 0.000 1.050 205 K CA 1.441 57.647 56.287 -0.135 0.000 0.935 205 K CB -0.061 32.379 32.500 -0.100 0.000 0.715 205 K HN 0.013 nan 8.250 nan 0.000 0.439 206 K N -0.073 120.158 120.400 -0.282 0.000 2.026 206 K HA -0.144 4.177 4.320 0.002 0.000 0.208 206 K C 2.017 178.206 176.600 -0.685 0.000 1.048 206 K CA 1.450 57.425 56.287 -0.519 0.000 0.929 206 K CB -0.281 31.865 32.500 -0.590 0.000 0.713 206 K HN 0.161 nan 8.250 nan 0.000 0.439 207 L N 1.971 122.934 121.223 -0.433 0.000 2.017 207 L HA -0.145 4.196 4.340 0.002 0.000 0.208 207 L C 2.243 179.110 176.870 -0.004 0.000 1.073 207 L CA 1.926 56.680 54.840 -0.144 0.000 0.745 207 L CB -0.589 41.444 42.059 -0.043 0.000 0.894 207 L HN 0.314 nan 8.230 nan 0.000 0.432 208 E N -1.080 119.080 120.200 -0.067 0.000 2.077 208 E HA -0.205 4.146 4.350 0.002 0.000 0.193 208 E C 2.071 178.721 176.600 0.083 0.000 0.989 208 E CA 1.378 57.783 56.400 0.007 0.000 0.800 208 E CB -0.032 29.631 29.700 -0.061 0.000 0.746 208 E HN 0.581 nan 8.360 nan 0.000 0.452 209 S N 0.067 115.774 115.700 0.010 0.000 2.382 209 S HA -0.138 4.333 4.470 0.002 0.000 0.228 209 S C 1.338 176.047 174.600 0.181 0.000 1.027 209 S CA 0.890 59.132 58.200 0.069 0.000 0.991 209 S CB -0.301 62.891 63.200 -0.013 0.000 0.823 209 S HN 0.448 nan 8.310 nan 0.000 0.469 210 W N 1.805 123.142 121.300 0.062 0.000 2.338 210 W HA 0.019 4.680 4.660 0.002 0.000 0.304 210 W C 2.244 178.748 176.519 -0.024 0.000 1.212 210 W CA 0.619 57.967 57.345 0.004 0.000 1.264 210 W CB -1.066 28.384 29.460 -0.016 0.000 1.142 210 W HN 0.377 nan 8.180 nan 0.000 0.512 211 M N -0.748 119.008 119.600 0.260 0.000 2.200 211 M HA -0.156 4.325 4.480 0.002 0.000 0.265 211 M C 1.930 178.323 176.300 0.156 0.000 1.066 211 M CA 1.098 56.501 55.300 0.172 0.000 1.127 211 M CB -0.949 31.759 32.600 0.180 0.000 1.379 211 M HN -0.316 nan 8.290 nan 0.000 0.420 212 V N 0.980 121.006 119.914 0.186 0.000 2.490 212 V HA -0.226 3.895 4.120 0.002 0.000 0.250 212 V C 1.523 177.690 176.094 0.122 0.000 1.061 212 V CA 1.476 63.877 62.300 0.169 0.000 1.064 212 V CB -0.734 31.212 31.823 0.204 0.000 0.670 212 V HN 0.483 nan 8.190 nan 0.000 0.461 213 N N 0.456 119.234 118.700 0.130 0.000 2.370 213 N HA 0.017 4.758 4.740 0.002 0.000 0.198 213 N C 0.600 176.126 175.510 0.026 0.000 1.156 213 N CA -0.003 53.108 53.050 0.103 0.000 0.839 213 N CB -0.528 38.065 38.487 0.176 0.000 0.989 213 N HN 0.406 nan 8.380 nan 0.000 0.468 214 N N 1.761 120.473 118.700 0.019 0.000 2.412 214 N HA -0.079 4.662 4.740 0.002 0.000 0.258 214 N C 0.690 176.196 175.510 -0.007 0.000 1.236 214 N CA 0.512 53.549 53.050 -0.021 0.000 0.882 214 N CB 0.703 39.194 38.487 0.007 0.000 1.066 214 N HN 0.092 nan 8.380 nan 0.000 0.465 215 Q N 2.132 121.918 119.800 -0.022 0.000 2.319 215 Q HA 0.077 4.418 4.340 0.002 0.000 0.209 215 Q C 0.918 176.924 176.000 0.009 0.000 0.884 215 Q CA 0.285 56.091 55.803 0.005 0.000 0.938 215 Q CB 0.402 29.148 28.738 0.013 0.000 1.098 215 Q HN 0.616 nan 8.270 nan 0.000 0.517 216 V N -1.899 118.014 119.914 -0.002 0.000 3.043 216 V HA 0.314 4.435 4.120 0.002 0.000 0.357 216 V C 0.792 176.876 176.094 -0.015 0.000 1.372 216 V CA 0.458 62.755 62.300 -0.005 0.000 1.214 216 V CB 0.080 31.899 31.823 -0.007 0.000 1.224 216 V HN 0.171 nan 8.190 nan 0.000 0.507 217 T N -4.545 110.006 114.554 -0.005 0.000 3.288 217 T HA 0.317 4.668 4.350 0.002 0.000 0.293 217 T C 1.576 176.280 174.700 0.006 0.000 1.008 217 T CA 0.596 62.694 62.100 -0.003 0.000 0.929 217 T CB 0.453 69.324 68.868 0.006 0.000 1.152 217 T HN 0.484 nan 8.240 nan 0.000 0.517 218 G N 3.089 111.892 108.800 0.005 0.000 2.462 218 G HA2 -0.237 3.724 3.960 0.002 0.000 0.220 218 G HA3 -0.237 3.724 3.960 0.002 0.000 0.220 218 G C 1.393 176.295 174.900 0.003 0.000 1.121 218 G CA 0.956 46.060 45.100 0.007 0.000 0.758 218 G HN 0.707 nan 8.290 nan 0.000 0.559 219 N N -0.171 118.527 118.700 -0.003 0.000 2.398 219 N HA 0.157 4.898 4.740 0.002 0.000 0.188 219 N C 1.085 176.592 175.510 -0.006 0.000 1.122 219 N CA 0.104 53.149 53.050 -0.007 0.000 0.866 219 N CB 0.023 38.502 38.487 -0.014 0.000 0.970 219 N HN 0.352 nan 8.380 nan 0.000 0.462 220 L N -0.541 120.683 121.223 0.002 0.000 2.665 220 L HA 0.333 4.674 4.340 0.002 0.000 0.201 220 L C 1.847 178.738 176.870 0.034 0.000 1.805 220 L CA -0.770 54.073 54.840 0.005 0.000 3.015 220 L CB -0.442 41.616 42.059 -0.002 0.000 2.866 220 L HN -0.115 nan 8.230 nan 0.000 0.765 221 L N -0.091 121.171 121.223 0.065 0.000 2.127 221 L HA -0.173 4.168 4.340 0.002 0.000 0.211 221 L C 2.729 179.710 176.870 0.185 0.000 1.089 221 L CA 1.312 56.246 54.840 0.157 0.000 0.757 221 L CB -0.571 41.634 42.059 0.243 0.000 0.899 221 L HN 0.419 nan 8.230 nan 0.000 0.434 222 R N 0.083 120.646 120.500 0.104 0.000 2.127 222 R HA -0.155 4.186 4.340 0.002 0.000 0.238 222 R C 2.538 178.860 176.300 0.037 0.000 1.134 222 R CA 1.634 57.770 56.100 0.059 0.000 0.975 222 R CB -0.407 29.913 30.300 0.034 0.000 0.865 222 R HN 0.487 nan 8.270 nan 0.000 0.447 223 S N -0.095 115.625 115.700 0.033 0.000 2.515 223 S HA -0.052 4.419 4.470 0.002 0.000 0.231 223 S C 1.640 176.239 174.600 -0.002 0.000 0.987 223 S CA 0.904 59.107 58.200 0.006 0.000 0.936 223 S CB 0.144 63.341 63.200 -0.005 0.000 0.766 223 S HN 0.242 nan 8.310 nan 0.000 0.528 224 V N -2.101 117.842 119.914 0.048 0.000 3.346 224 V HA 0.525 4.646 4.120 0.002 0.000 0.309 224 V C 0.211 176.371 176.094 0.110 0.000 1.457 224 V CA -0.817 61.512 62.300 0.048 0.000 1.069 224 V CB -0.575 31.279 31.823 0.052 0.000 0.944 224 V HN 0.325 nan 8.190 nan 0.000 0.449 225 L N 3.313 124.557 121.223 0.036 0.000 2.499 225 L HA 0.432 4.772 4.340 0.002 0.000 0.273 225 L C -2.045 174.640 176.870 -0.309 0.000 1.195 225 L CA -0.743 53.966 54.840 -0.219 0.000 0.882 225 L CB 0.085 42.047 42.059 -0.161 0.000 1.133 225 L HN 0.149 nan 8.230 nan 0.000 0.483 226 P HA 0.165 nan 4.420 nan 0.000 0.269 226 P C -1.064 176.088 177.300 -0.247 0.000 1.215 226 P CA -0.276 62.504 63.100 -0.533 0.000 0.780 226 P CB 0.522 31.557 31.700 -1.109 0.000 0.898 227 A N 2.319 125.071 122.820 -0.112 0.000 2.540 227 A HA 0.404 4.724 4.320 0.002 0.000 0.239 227 A C 1.541 179.188 177.584 0.104 0.000 1.061 227 A CA 0.780 52.810 52.037 -0.013 0.000 0.758 227 A CB -1.359 17.633 19.000 -0.013 0.000 0.991 227 A HN 0.894 nan 8.150 nan 0.000 0.502 228 G N 0.565 109.418 108.800 0.088 0.000 2.176 228 G HA2 -0.247 3.714 3.960 0.002 0.000 0.253 228 G HA3 -0.247 3.714 3.960 0.002 0.000 0.253 228 G C -0.035 174.934 174.900 0.115 0.000 0.979 228 G CA 0.458 45.620 45.100 0.104 0.000 0.641 228 G HN 0.751 nan 8.290 nan 0.000 0.530 229 W N 0.810 121.983 121.300 -0.213 0.000 2.332 229 W HA 0.709 5.370 4.660 0.002 0.000 0.351 229 W C 0.400 176.655 176.519 -0.441 0.000 1.195 229 W CA -0.659 56.490 57.345 -0.328 0.000 1.334 229 W CB 0.539 29.781 29.460 -0.363 0.000 1.206 229 W HN 0.166 nan 8.180 nan 0.000 0.637 230 N N 0.922 119.295 118.700 -0.545 0.000 2.381 230 N HA 0.749 5.490 4.740 0.002 0.000 0.294 230 N C -1.622 173.403 175.510 -0.808 0.000 1.216 230 N CA -0.808 51.729 53.050 -0.855 0.000 0.803 230 N CB 2.266 39.787 38.487 -1.609 0.000 1.372 230 N HN 0.352 nan 8.380 nan 0.000 0.500 231 I N -0.097 120.163 120.570 -0.518 0.000 2.722 231 I HA 0.700 4.871 4.170 0.002 0.000 0.292 231 I C -1.690 174.484 176.117 0.096 0.000 1.267 231 I CA -0.642 60.584 61.300 -0.123 0.000 1.036 231 I CB 1.551 39.550 38.000 -0.002 0.000 1.281 231 I HN 0.649 nan 8.210 nan 0.000 0.423 232 A N 5.305 128.309 122.820 0.308 0.000 2.335 232 A HA 0.797 5.118 4.320 0.002 0.000 0.304 232 A C -1.585 176.139 177.584 0.234 0.000 1.118 232 A CA -0.361 51.859 52.037 0.305 0.000 0.757 232 A CB 0.854 20.102 19.000 0.413 0.000 1.188 232 A HN 0.723 nan 8.150 nan 0.000 0.460 233 D N 0.882 121.379 120.400 0.162 0.000 2.626 233 D HA 0.749 5.390 4.640 0.002 0.000 0.278 233 D C -0.948 175.401 176.300 0.082 0.000 1.211 233 D CA -0.651 53.426 54.000 0.129 0.000 0.903 233 D CB 1.235 42.105 40.800 0.116 0.000 1.408 233 D HN 0.319 nan 8.370 nan 0.000 0.454 234 K N -0.332 120.102 120.400 0.057 0.000 2.550 234 K HA 0.595 4.916 4.320 0.002 0.000 0.252 234 K C -1.428 175.166 176.600 -0.010 0.000 0.943 234 K CA -0.321 55.975 56.287 0.015 0.000 0.806 234 K CB 1.677 34.187 32.500 0.017 0.000 1.289 234 K HN 0.665 nan 8.250 nan 0.000 0.435 235 S N 1.231 116.910 115.700 -0.034 0.000 2.759 235 S HA 0.971 5.442 4.470 0.002 0.000 0.310 235 S C -0.119 174.445 174.600 -0.059 0.000 1.123 235 S CA -0.499 57.663 58.200 -0.062 0.000 0.959 235 S CB 1.773 64.938 63.200 -0.059 0.000 1.172 235 S HN 0.841 nan 8.310 nan 0.000 0.539 236 G N -1.029 107.730 108.800 -0.069 0.000 2.698 236 G HA2 0.786 4.747 3.960 0.002 0.000 0.293 236 G HA3 0.786 4.747 3.960 0.002 0.000 0.293 236 G C -1.449 173.434 174.900 -0.027 0.000 1.437 236 G CA -0.407 44.676 45.100 -0.028 0.000 0.852 236 G HN 1.324 nan 8.290 nan 0.000 0.499 237 A N -0.864 121.955 122.820 -0.001 0.000 2.572 237 A HA 1.041 5.362 4.320 0.002 0.000 0.295 237 A C -0.030 177.577 177.584 0.037 0.000 1.072 237 A CA 0.041 52.081 52.037 0.005 0.000 0.691 237 A CB 1.923 20.905 19.000 -0.029 0.000 1.291 237 A HN 2.283 nan 8.150 nan 0.000 0.404 241 F N -0.188 119.785 119.950 0.038 0.000 3.090 241 F HA -0.159 4.369 4.527 0.002 0.000 0.282 241 F C 1.978 177.808 175.800 0.049 0.000 0.923 241 F CA 1.875 59.899 58.000 0.039 0.000 0.977 241 F CB -1.144 37.879 39.000 0.040 0.000 0.954 241 F HN 2.215 nan 8.300 nan 0.000 0.695 242 G N -1.170 107.704 108.800 0.123 0.000 2.148 242 G HA2 0.006 3.967 3.960 0.002 0.000 0.254 242 G HA3 0.006 3.967 3.960 0.002 0.000 0.254 242 G C 0.432 175.403 174.900 0.118 0.000 0.981 242 G CA 0.059 45.220 45.100 0.102 0.000 0.670 242 G HN 1.690 nan 8.290 nan 0.000 0.528 243 A N -0.538 122.371 122.820 0.150 0.000 2.540 243 A HA 0.649 4.970 4.320 0.002 0.000 0.239 243 A C 0.674 178.312 177.584 0.090 0.000 1.061 243 A CA 1.535 53.668 52.037 0.159 0.000 0.758 243 A CB 0.330 19.444 19.000 0.191 0.000 0.991 243 A HN 1.421 nan 8.150 nan 0.000 0.502 244 R N 0.505 121.043 120.500 0.064 0.000 2.594 244 R HA 0.595 4.936 4.340 0.002 0.000 0.265 244 R C -1.042 175.189 176.300 -0.115 0.000 1.070 244 R CA 0.554 56.644 56.100 -0.017 0.000 0.909 244 R CB 1.692 31.981 30.300 -0.018 0.000 1.243 244 R HN 1.379 nan 8.270 nan 0.000 0.455 245 S N 3.078 118.653 115.700 -0.208 0.000 2.587 245 S HA 0.708 5.179 4.470 0.002 0.000 0.269 245 S C -1.361 173.023 174.600 -0.359 0.000 1.154 245 S CA -0.853 57.062 58.200 -0.475 0.000 0.824 245 S CB 1.261 63.888 63.200 -0.955 0.000 1.118 245 S HN 0.657 nan 8.310 nan 0.000 0.462 246 I N 1.227 121.553 120.570 -0.407 0.000 2.722 246 I HA 0.624 4.795 4.170 0.002 0.000 0.292 246 I C -1.565 174.468 176.117 -0.141 0.000 1.267 246 I CA -0.316 60.867 61.300 -0.196 0.000 1.036 246 I CB 2.298 40.244 38.000 -0.090 0.000 1.281 246 I HN 1.068 nan 8.210 nan 0.000 0.423 247 T N 3.943 118.484 114.554 -0.021 0.000 2.809 247 T HA 0.915 5.266 4.350 0.002 0.000 0.284 247 T C -0.630 174.142 174.700 0.120 0.000 0.992 247 T CA -0.541 61.608 62.100 0.081 0.000 0.957 247 T CB 1.627 70.575 68.868 0.132 0.000 0.942 247 T HN 0.808 nan 8.240 nan 0.000 0.439 248 A N 2.561 125.481 122.820 0.166 0.000 2.515 248 A HA 0.875 5.196 4.320 0.002 0.000 0.296 248 A C -1.100 176.652 177.584 0.281 0.000 1.094 248 A CA -0.913 51.254 52.037 0.217 0.000 0.718 248 A CB 1.940 21.075 19.000 0.225 0.000 1.307 248 A HN 0.876 nan 8.150 nan 0.000 0.408 249 V N 1.219 121.341 119.914 0.347 0.000 2.531 249 V HA 0.639 4.760 4.120 0.002 0.000 0.301 249 V C -0.331 176.090 176.094 0.545 0.000 1.034 249 V CA -0.464 62.101 62.300 0.441 0.000 0.865 249 V CB 1.348 33.468 31.823 0.495 0.000 0.995 249 V HN 1.239 nan 8.190 nan 0.000 0.424 250 V N 1.926 122.142 119.914 0.503 0.000 2.914 250 V HA 1.005 5.126 4.120 0.002 0.000 0.314 250 V C -1.036 175.313 176.094 0.425 0.000 1.084 250 V CA -0.745 61.800 62.300 0.408 0.000 0.963 250 V CB 1.717 33.752 31.823 0.352 0.000 1.025 250 V HN 1.188 nan 8.190 nan 0.000 0.432 251 W N 1.966 123.206 121.300 -0.100 0.000 2.989 251 W HA 0.877 5.538 4.660 0.002 0.000 0.344 251 W C -0.889 175.256 176.519 -0.622 0.000 1.233 251 W CA -0.038 57.059 57.345 -0.413 0.000 1.187 251 W CB 0.565 29.884 29.460 -0.235 0.000 1.443 251 W HN 1.180 nan 8.180 nan 0.000 0.573 255 H N -0.569 118.418 119.070 -0.139 0.000 2.652 255 H HA 0.450 5.007 4.556 0.002 0.000 0.274 255 H C -0.240 175.012 175.328 -0.126 0.000 1.021 255 H CA 0.281 56.271 56.048 -0.098 0.000 1.187 255 H CB 0.768 30.501 29.762 -0.048 0.000 1.505 255 H HN -0.138 nan 8.280 nan 0.000 0.530 256 Q N 1.142 120.858 119.800 -0.140 0.000 2.290 256 Q HA 0.617 4.958 4.340 0.002 0.000 0.269 256 Q C -0.809 175.075 176.000 -0.194 0.000 1.016 256 Q CA -0.792 54.892 55.803 -0.199 0.000 0.754 256 Q CB 1.275 29.770 28.738 -0.404 0.000 1.247 256 Q HN 0.282 nan 8.270 nan 0.000 0.451 257 A N 5.040 127.771 122.820 -0.148 0.000 2.366 257 A HA 0.560 4.881 4.320 0.002 0.000 0.250 257 A C -2.168 175.301 177.584 -0.191 0.000 1.099 257 A CA -1.072 50.857 52.037 -0.181 0.000 0.794 257 A CB -0.479 18.409 19.000 -0.188 0.000 1.056 257 A HN 0.737 nan 8.150 nan 0.000 0.499 258 P HA 0.109 nan 4.420 nan 0.000 0.261 258 P C -0.934 176.292 177.300 -0.124 0.000 1.173 258 P CA 0.999 63.960 63.100 -0.232 0.000 0.760 258 P CB 0.138 31.373 31.700 -0.774 0.000 0.783 259 I N 4.445 125.038 120.570 0.039 0.000 2.436 259 I HA 0.324 4.495 4.170 0.002 0.000 0.289 259 I C -0.031 176.205 176.117 0.198 0.000 1.010 259 I CA -0.847 60.493 61.300 0.066 0.000 1.098 259 I CB 1.500 39.509 38.000 0.014 0.000 1.266 259 I HN 0.122 nan 8.210 nan 0.000 0.434 260 I N 6.990 127.678 120.570 0.195 0.000 2.353 260 I HA 0.345 4.516 4.170 0.002 0.000 0.293 260 I C -0.305 175.951 176.117 0.230 0.000 0.992 260 I CA -0.430 61.008 61.300 0.229 0.000 1.268 260 I CB 1.554 39.675 38.000 0.200 0.000 1.387 260 I HN 0.141 nan 8.210 nan 0.000 0.478 261 V N 4.848 124.905 119.914 0.239 0.000 2.487 261 V HA 0.557 4.677 4.120 0.002 0.000 0.298 261 V C -0.307 175.891 176.094 0.174 0.000 1.028 261 V CA -0.507 61.925 62.300 0.220 0.000 0.860 261 V CB 1.820 33.785 31.823 0.236 0.000 0.991 261 V HN 0.733 nan 8.190 nan 0.000 0.427 262 S N 5.832 121.630 115.700 0.163 0.000 2.605 262 S HA 0.802 5.273 4.470 0.002 0.000 0.308 262 S C -1.035 173.644 174.600 0.132 0.000 1.113 262 S CA -0.439 57.864 58.200 0.171 0.000 1.049 262 S CB 0.643 63.980 63.200 0.229 0.000 1.001 262 S HN 0.561 nan 8.310 nan 0.000 0.480 263 I N 5.003 125.572 120.570 -0.002 0.000 2.478 263 I HA 0.434 4.605 4.170 0.002 0.000 0.287 263 I C -1.585 174.357 176.117 -0.290 0.000 1.042 263 I CA -0.620 60.642 61.300 -0.064 0.000 1.067 263 I CB 1.752 39.708 38.000 -0.072 0.000 1.233 263 I HN 0.573 nan 8.210 nan 0.000 0.431 264 Y N 6.108 126.205 120.300 -0.339 0.000 2.442 264 Y HA 0.681 5.232 4.550 0.002 0.000 0.344 264 Y C -0.767 174.839 175.900 -0.490 0.000 0.976 264 Y CA -0.808 57.011 58.100 -0.468 0.000 1.040 264 Y CB 2.077 40.038 38.460 -0.831 0.000 1.228 264 Y HN 0.303 nan 8.280 nan 0.000 0.451 265 L N 2.691 123.882 121.223 -0.053 0.000 2.381 265 L HA 0.980 5.321 4.340 0.002 0.000 0.268 265 L C -0.511 176.521 176.870 0.270 0.000 0.997 265 L CA -0.561 54.340 54.840 0.102 0.000 0.818 265 L CB 2.117 44.215 42.059 0.064 0.000 1.310 265 L HN 0.753 nan 8.230 nan 0.000 0.416 266 A N 1.033 124.066 122.820 0.356 0.000 2.609 266 A HA 0.714 5.035 4.320 0.002 0.000 0.291 266 A C -0.974 176.737 177.584 0.211 0.000 1.096 266 A CA -0.588 51.636 52.037 0.312 0.000 0.684 266 A CB 1.354 20.582 19.000 0.379 0.000 1.282 266 A HN 0.611 nan 8.150 nan 0.000 0.412 267 Q N -0.546 119.365 119.800 0.185 0.000 2.439 267 Q HA -0.139 4.201 4.340 0.002 0.000 0.325 267 Q C 0.002 176.087 176.000 0.142 0.000 1.372 267 Q CA 1.739 57.632 55.803 0.151 0.000 0.909 267 Q CB -1.544 27.221 28.738 0.046 0.000 1.167 267 Q HN 1.075 nan 8.270 nan 0.000 0.418 268 T N -1.876 112.769 114.554 0.152 0.000 2.907 268 T HA 0.432 4.783 4.350 0.002 0.000 0.292 268 T C 0.483 175.244 174.700 0.101 0.000 1.043 268 T CA -0.598 61.569 62.100 0.113 0.000 1.003 268 T CB 1.459 70.385 68.868 0.097 0.000 1.084 268 T HN 0.299 nan 8.240 nan 0.000 0.483 269 Q N 1.326 121.172 119.800 0.076 0.000 2.360 269 Q HA 0.348 4.689 4.340 0.002 0.000 0.202 269 Q C 0.888 176.911 176.000 0.038 0.000 0.915 269 Q CA -0.313 55.524 55.803 0.056 0.000 0.943 269 Q CB 0.419 29.186 28.738 0.049 0.000 1.064 269 Q HN 0.792 nan 8.270 nan 0.000 0.511 270 A N 1.765 124.609 122.820 0.041 0.000 2.555 270 A HA 0.148 4.469 4.320 0.002 0.000 0.233 270 A C 0.639 178.235 177.584 0.019 0.000 1.060 270 A CA -0.010 52.044 52.037 0.029 0.000 0.759 270 A CB 0.206 19.225 19.000 0.031 0.000 0.995 270 A HN 0.349 nan 8.150 nan 0.000 0.506 271 S N 2.108 117.814 115.700 0.010 0.000 2.589 271 S HA 0.201 4.672 4.470 0.002 0.000 0.265 271 S C 1.059 175.659 174.600 -0.001 0.000 1.342 271 S CA 0.363 58.565 58.200 0.002 0.000 1.005 271 S CB 0.319 63.519 63.200 -0.001 0.000 0.909 271 S HN 0.839 nan 8.310 nan 0.000 0.555 272 M N 0.909 120.504 119.600 -0.008 0.000 2.149 272 M HA -0.087 4.394 4.480 0.002 0.000 0.261 272 M C 2.045 178.337 176.300 -0.013 0.000 1.064 272 M CA 2.021 57.313 55.300 -0.013 0.000 1.102 272 M CB -1.060 31.526 32.600 -0.023 0.000 1.369 272 M HN 0.972 nan 8.290 nan 0.000 0.408 273 E N -0.298 119.896 120.200 -0.011 0.000 2.085 273 E HA -0.252 4.099 4.350 0.002 0.000 0.194 273 E C 1.763 178.358 176.600 -0.008 0.000 0.994 273 E CA 1.748 58.142 56.400 -0.011 0.000 0.801 273 E CB -0.148 29.547 29.700 -0.009 0.000 0.743 273 E HN 0.698 nan 8.360 nan 0.000 0.453 274 E N -0.203 119.994 120.200 -0.004 0.000 2.106 274 E HA -0.160 4.191 4.350 0.002 0.000 0.192 274 E C 2.244 178.844 176.600 -0.001 0.000 0.984 274 E CA 0.782 57.181 56.400 -0.000 0.000 0.806 274 E CB 0.050 29.754 29.700 0.006 0.000 0.750 274 E HN 0.150 nan 8.360 nan 0.000 0.458 275 R N 0.619 121.118 120.500 -0.001 0.000 2.090 275 R HA -0.025 4.316 4.340 0.002 0.000 0.228 275 R C 1.982 178.273 176.300 -0.015 0.000 1.110 275 R CA 0.977 57.075 56.100 -0.003 0.000 0.973 275 R CB -0.036 30.264 30.300 0.001 0.000 0.869 275 R HN 0.076 nan 8.270 nan 0.000 0.440 276 N N 0.662 119.351 118.700 -0.018 0.000 2.142 276 N HA -0.174 4.567 4.740 0.002 0.000 0.186 276 N C 1.295 176.793 175.510 -0.021 0.000 1.023 276 N CA 1.534 54.570 53.050 -0.023 0.000 0.852 276 N CB -0.406 38.068 38.487 -0.022 0.000 0.998 276 N HN 0.259 nan 8.380 nan 0.000 0.424 277 D N 0.487 120.878 120.400 -0.016 0.000 2.123 277 D HA -0.069 4.572 4.640 0.002 0.000 0.196 277 D C 1.784 178.075 176.300 -0.015 0.000 0.992 277 D CA 1.445 55.437 54.000 -0.014 0.000 0.833 277 D CB -0.064 40.730 40.800 -0.010 0.000 0.954 277 D HN 0.223 nan 8.370 nan 0.000 0.455 278 A N 0.196 123.008 122.820 -0.014 0.000 1.883 278 A HA -0.138 4.183 4.320 0.002 0.000 0.217 278 A C 2.432 180.000 177.584 -0.027 0.000 1.186 278 A CA 1.409 53.436 52.037 -0.016 0.000 0.624 278 A CB -0.875 18.120 19.000 -0.008 0.000 0.822 278 A HN 0.418 nan 8.150 nan 0.000 0.444 279 I N -0.625 119.925 120.570 -0.034 0.000 2.286 279 I HA -0.193 3.978 4.170 0.002 0.000 0.248 279 I C 2.293 178.379 176.117 -0.052 0.000 1.115 279 I CA 0.961 62.232 61.300 -0.047 0.000 1.392 279 I CB -0.231 37.738 38.000 -0.051 0.000 1.065 279 I HN 0.152 nan 8.210 nan 0.000 0.418 280 V N 0.870 120.763 119.914 -0.036 0.000 2.427 280 V HA -0.251 3.870 4.120 0.002 0.000 0.248 280 V C 2.393 178.476 176.094 -0.019 0.000 1.051 280 V CA 1.747 64.029 62.300 -0.030 0.000 1.048 280 V CB -0.554 31.256 31.823 -0.021 0.000 0.666 280 V HN 0.380 nan 8.190 nan 0.000 0.456 281 K N -0.224 120.168 120.400 -0.013 0.000 2.025 281 K HA -0.045 4.275 4.320 0.002 0.000 0.207 281 K C 2.049 178.625 176.600 -0.040 0.000 1.049 281 K CA 1.467 57.757 56.287 0.006 0.000 0.933 281 K CB -0.255 32.241 32.500 -0.006 0.000 0.714 281 K HN 0.352 nan 8.250 nan 0.000 0.438 282 I N 0.750 121.283 120.570 -0.063 0.000 2.226 282 I HA -0.216 3.955 4.170 0.002 0.000 0.245 282 I C 2.486 178.501 176.117 -0.170 0.000 1.100 282 I CA 1.424 62.672 61.300 -0.087 0.000 1.374 282 I CB -0.629 37.346 38.000 -0.042 0.000 1.057 282 I HN 0.307 nan 8.210 nan 0.000 0.413 283 G N -0.419 108.245 108.800 -0.226 0.000 2.440 283 G HA2 -0.315 3.646 3.960 0.002 0.000 0.218 283 G HA3 -0.315 3.646 3.960 0.002 0.000 0.218 283 G C 1.579 176.074 174.900 -0.675 0.000 1.154 283 G CA 1.116 45.896 45.100 -0.534 0.000 0.767 283 G HN 0.505 nan 8.290 nan 0.000 0.552 284 H N 0.422 119.268 119.070 -0.373 0.000 2.319 284 H HA -0.099 4.458 4.556 0.002 0.000 0.299 284 H C 2.675 177.889 175.328 -0.190 0.000 1.092 284 H CA 1.399 57.322 56.048 -0.208 0.000 1.302 284 H CB 0.096 29.792 29.762 -0.110 0.000 1.373 284 H HN 0.357 nan 8.280 nan 0.000 0.497 285 S N 0.405 115.901 115.700 -0.341 0.000 2.382 285 S HA -0.103 4.368 4.470 0.002 0.000 0.228 285 S C 2.250 176.689 174.600 -0.269 0.000 1.027 285 S CA 1.132 59.108 58.200 -0.373 0.000 0.991 285 S CB -0.102 62.924 63.200 -0.290 0.000 0.823 285 S HN 0.361 nan 8.310 nan 0.000 0.469 286 I N 0.605 121.039 120.570 -0.226 0.000 2.202 286 I HA -0.161 4.010 4.170 0.002 0.000 0.242 286 I C 1.805 177.988 176.117 0.110 0.000 1.091 286 I CA 1.139 62.402 61.300 -0.061 0.000 1.368 286 I CB -0.360 37.625 38.000 -0.026 0.000 1.058 286 I HN 0.216 nan 8.210 nan 0.000 0.410 287 F N 1.039 120.996 119.950 0.012 0.000 2.216 287 F HA -0.213 4.315 4.527 0.001 0.000 0.300 287 F C 2.242 177.970 175.800 -0.120 0.000 1.085 287 F CA 0.944 58.895 58.000 -0.082 0.000 1.326 287 F CB -1.239 37.616 39.000 -0.242 0.000 1.027 287 F HN 0.132 nan 8.300 nan 0.000 0.497 288 D N -0.023 120.382 120.400 0.008 0.000 2.218 288 D HA -0.112 4.529 4.640 0.002 0.000 0.204 288 D C 2.526 178.718 176.300 -0.179 0.000 0.976 288 D CA 0.758 54.696 54.000 -0.105 0.000 0.853 288 D CB -0.357 40.308 40.800 -0.226 0.000 0.939 288 D HN 0.088 nan 8.370 nan 0.000 0.481 289 V N 0.040 119.780 119.914 -0.290 0.000 2.407 289 V HA -0.244 3.877 4.120 0.002 0.000 0.248 289 V C 1.542 177.279 176.094 -0.595 0.000 1.055 289 V CA 1.479 63.425 62.300 -0.590 0.000 1.049 289 V CB -0.527 30.692 31.823 -1.006 0.000 0.662 289 V HN 0.287 nan 8.190 nan 0.000 0.455 290 Y N -0.150 120.164 120.300 0.024 0.000 2.449 290 Y HA 0.049 4.600 4.550 0.001 0.000 0.254 290 Y C 2.362 178.378 175.900 0.193 0.000 1.140 290 Y CA 0.807 59.005 58.100 0.164 0.000 1.272 290 Y CB 0.013 38.712 38.460 0.397 0.000 1.114 290 Y HN 0.390 nan 8.280 nan 0.000 0.525 291 T N -3.670 110.978 114.554 0.156 0.000 2.990 291 T HA 0.125 4.476 4.350 0.002 0.000 0.250 291 T C 1.006 175.731 174.700 0.041 0.000 1.041 291 T CA 0.232 62.402 62.100 0.117 0.000 1.010 291 T CB -0.318 68.543 68.868 -0.011 0.000 1.003 291 T HN 0.132 nan 8.240 nan 0.000 0.499 292 S N 0.000 115.691 115.700 -0.015 0.000 2.498 292 S HA 0.000 4.471 4.470 0.002 0.000 0.327 292 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 292 S CB 0.000 63.143 63.200 -0.095 0.000 0.593 292 S HN 0.000 nan 8.310 nan 0.000 0.517