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 3bs6_1_A DATA FIRST_RESID 59 DATA SEQUENCE KLISVKTDVL DLTINTRGGD VEQALLPAYP KELNSTQPFQ LLETSPQFIY DATA SEQUENCE QAQSGLTGRD GPDNPANGPR PLYNVEKDAY VLAEGQNELQ VPXTYTDAAG DATA SEQUENCE NTFTKTFVLK RGDYAVNVNY NVQNAGEKPL EISSFGQLKQ SITLPXXXXX DATA SEQUENCE XXXXXXXXTF RGAAYSTPDE KYEKYKFDTI ADNENLNISS KGGWVAXLQQ DATA SEQUENCE YFATAWIPHN DGTNNFYTAN LGNGIAAIGY KSQPVLVQPG QTGAXNSTLW DATA SEQUENCE VGPEIQDKXA AVAPHLDLTV D 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 59 K HA 0.000 nan 4.320 nan 0.000 0.191 59 K C 0.000 176.626 176.600 0.044 0.000 0.988 59 K CA 0.000 56.314 56.287 0.046 0.000 0.838 59 K CB 0.000 32.529 32.500 0.048 0.000 1.064 60 L N 2.274 123.515 121.223 0.031 0.000 2.325 60 L HA 0.614 4.954 4.340 -0.001 0.000 0.279 60 L C 0.235 177.120 176.870 0.026 0.000 1.054 60 L CA -1.133 53.718 54.840 0.019 0.000 0.804 60 L CB 1.106 43.169 42.059 0.007 0.000 1.200 60 L HN 0.624 nan 8.230 nan 0.000 0.436 61 I N -1.158 119.423 120.570 0.017 0.000 2.693 61 I HA 0.637 4.807 4.170 -0.001 0.000 0.303 61 I C -0.273 175.852 176.117 0.013 0.000 1.025 61 I CA -0.500 60.828 61.300 0.047 0.000 1.086 61 I CB 2.166 40.234 38.000 0.113 0.000 1.268 61 I HN 0.486 nan 8.210 nan 0.000 0.440 62 S N 3.503 119.233 115.700 0.050 0.000 2.489 62 S HA 0.733 5.202 4.470 -0.001 0.000 0.291 62 S C -0.774 173.862 174.600 0.060 0.000 1.151 62 S CA -0.434 57.778 58.200 0.020 0.000 1.082 62 S CB 1.233 64.442 63.200 0.016 0.000 1.019 62 S HN 0.514 nan 8.310 nan 0.000 0.492 63 V N 5.914 125.818 119.914 -0.016 0.000 2.482 63 V HA 0.530 4.649 4.120 -0.001 0.000 0.295 63 V C -0.681 175.392 176.094 -0.036 0.000 1.026 63 V CA -0.708 61.580 62.300 -0.021 0.000 0.856 63 V CB 1.720 33.446 31.823 -0.161 0.000 1.001 63 V HN 0.865 nan 8.190 nan 0.000 0.424 64 K N 2.771 123.167 120.400 -0.006 0.000 2.443 64 K HA 0.764 5.084 4.320 -0.001 0.000 0.252 64 K C -0.197 176.387 176.600 -0.026 0.000 0.933 64 K CA -0.641 55.632 56.287 -0.022 0.000 0.792 64 K CB 2.781 35.274 32.500 -0.012 0.000 1.185 64 K HN 0.844 nan 8.250 nan 0.000 0.425 65 T N -2.998 111.526 114.554 -0.049 0.000 2.678 65 T HA 0.178 4.527 4.350 -0.001 0.000 0.260 65 T C 0.834 175.499 174.700 -0.058 0.000 0.932 65 T CA -0.436 61.628 62.100 -0.060 0.000 1.043 65 T CB 0.625 69.436 68.868 -0.095 0.000 1.413 65 T HN 0.605 nan 8.240 nan 0.000 0.568 66 D N 0.186 120.543 120.400 -0.071 0.000 2.234 66 D HA -0.090 4.550 4.640 -0.001 0.000 0.205 66 D C 1.764 178.027 176.300 -0.061 0.000 0.962 66 D CA 1.461 55.426 54.000 -0.058 0.000 0.855 66 D CB -0.371 40.395 40.800 -0.058 0.000 0.951 66 D HN 0.525 nan 8.370 nan 0.000 0.500 67 V N -2.973 116.870 119.914 -0.118 0.000 3.502 67 V HA 0.395 4.515 4.120 -0.001 0.000 0.288 67 V C 0.480 176.543 176.094 -0.052 0.000 1.461 67 V CA -0.511 61.723 62.300 -0.110 0.000 1.029 67 V CB 0.069 31.666 31.823 -0.376 0.000 0.843 67 V HN -0.019 nan 8.190 nan 0.000 0.438 68 L N 1.339 122.510 121.223 -0.087 0.000 2.408 68 L HA 0.720 5.060 4.340 -0.001 0.000 0.268 68 L C -1.604 175.238 176.870 -0.048 0.000 0.986 68 L CA -0.295 54.512 54.840 -0.055 0.000 0.820 68 L CB 2.346 44.338 42.059 -0.112 0.000 1.303 68 L HN 0.046 nan 8.230 nan 0.000 0.411 69 D N 4.243 124.622 120.400 -0.035 0.000 2.440 69 D HA 0.443 5.083 4.640 -0.001 0.000 0.252 69 D C -1.172 175.092 176.300 -0.061 0.000 1.180 69 D CA -0.149 53.827 54.000 -0.040 0.000 0.894 69 D CB 0.953 41.741 40.800 -0.020 0.000 1.111 69 D HN 0.265 nan 8.370 nan 0.000 0.544 70 L N 2.062 123.234 121.223 -0.085 0.000 2.325 70 L HA 0.543 4.883 4.340 -0.001 0.000 0.278 70 L C 0.319 177.121 176.870 -0.113 0.000 1.023 70 L CA -0.748 54.022 54.840 -0.118 0.000 0.811 70 L CB 2.185 44.138 42.059 -0.177 0.000 1.249 70 L HN 0.166 nan 8.230 nan 0.000 0.431 71 T N 3.662 118.152 114.554 -0.107 0.000 2.770 71 T HA 0.618 4.968 4.350 -0.001 0.000 0.283 71 T C -0.266 174.364 174.700 -0.117 0.000 0.988 71 T CA -0.225 61.821 62.100 -0.091 0.000 0.957 71 T CB 1.010 69.846 68.868 -0.053 0.000 0.930 71 T HN 0.266 nan 8.240 nan 0.000 0.443 72 I N 3.518 124.002 120.570 -0.142 0.000 2.465 72 I HA 0.349 4.518 4.170 -0.001 0.000 0.291 72 I C 0.031 176.106 176.117 -0.069 0.000 1.014 72 I CA -0.982 60.216 61.300 -0.170 0.000 1.093 72 I CB 1.686 39.445 38.000 -0.401 0.000 1.267 72 I HN 0.424 nan 8.210 nan 0.000 0.431 73 N N 3.648 122.342 118.700 -0.010 0.000 2.430 73 N HA 0.062 4.802 4.740 -0.001 0.000 0.265 73 N C 1.063 176.622 175.510 0.080 0.000 1.100 73 N CA 0.022 53.095 53.050 0.037 0.000 0.961 73 N CB 1.481 39.999 38.487 0.051 0.000 1.075 73 N HN 0.749 nan 8.380 nan 0.000 0.478 74 T N 0.825 115.438 114.554 0.098 0.000 3.072 74 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 74 T C 1.019 175.860 174.700 0.235 0.000 1.127 74 T CA 0.512 62.718 62.100 0.176 0.000 1.107 74 T CB 0.104 69.073 68.868 0.168 0.000 0.910 74 T HN 0.449 nan 8.240 nan 0.000 0.513 75 R N 0.920 121.504 120.500 0.140 0.000 2.429 75 R HA 0.428 4.768 4.340 -0.001 0.000 0.302 75 R C 1.344 177.720 176.300 0.127 0.000 1.268 75 R CA 0.716 56.871 56.100 0.092 0.000 1.090 75 R CB -0.766 29.558 30.300 0.040 0.000 1.102 75 R HN 0.489 nan 8.270 nan 0.000 0.522 76 G N 2.215 111.139 108.800 0.206 0.000 2.284 76 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.230 76 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.230 76 G C 0.639 175.743 174.900 0.339 0.000 1.021 76 G CA -0.211 45.040 45.100 0.251 0.000 0.619 76 G HN 1.327 nan 8.290 nan 0.000 0.510 77 G N 0.097 109.063 108.800 0.276 0.000 2.212 77 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.255 77 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.255 77 G C -0.265 174.808 174.900 0.289 0.000 1.062 77 G CA 0.701 45.948 45.100 0.244 0.000 0.815 77 G HN 0.962 nan 8.290 nan 0.000 0.497 78 D N -0.439 120.081 120.400 0.201 0.000 2.304 78 D HA 0.424 5.063 4.640 -0.001 0.000 0.247 78 D C 0.752 177.125 176.300 0.121 0.000 1.089 78 D CA -0.247 53.873 54.000 0.200 0.000 0.910 78 D CB 1.817 42.717 40.800 0.166 0.000 1.199 78 D HN 0.094 nan 8.370 nan 0.000 0.426 79 V N 2.752 122.746 119.914 0.135 0.000 2.372 79 V HA 0.042 4.162 4.120 -0.001 0.000 0.261 79 V C 1.359 177.458 176.094 0.009 0.000 1.055 79 V CA 0.109 62.418 62.300 0.015 0.000 0.930 79 V CB 0.604 32.427 31.823 0.000 0.000 1.031 79 V HN 0.484 nan 8.190 nan 0.000 0.479 80 E N 2.623 122.812 120.200 -0.018 0.000 2.276 80 E HA 0.093 4.443 4.350 -0.001 0.000 0.193 80 E C 0.049 176.628 176.600 -0.034 0.000 0.983 80 E CA 0.328 56.721 56.400 -0.011 0.000 0.861 80 E CB 0.480 30.179 29.700 -0.003 0.000 0.817 80 E HN 0.679 nan 8.360 nan 0.000 0.485 81 Q N -0.426 119.340 119.800 -0.056 0.000 2.345 81 Q HA 0.642 4.981 4.340 -0.001 0.000 0.275 81 Q C -1.324 174.622 176.000 -0.090 0.000 1.063 81 Q CA -0.648 55.115 55.803 -0.065 0.000 0.819 81 Q CB 2.468 31.178 28.738 -0.047 0.000 1.356 81 Q HN 0.024 nan 8.270 nan 0.000 0.418 82 A N 3.019 125.776 122.820 -0.105 0.000 2.414 82 A HA 0.689 5.008 4.320 -0.001 0.000 0.286 82 A C -1.056 176.476 177.584 -0.087 0.000 1.073 82 A CA -0.548 51.425 52.037 -0.105 0.000 0.727 82 A CB 0.855 19.773 19.000 -0.136 0.000 1.215 82 A HN 0.582 nan 8.150 nan 0.000 0.430 83 L N 2.438 123.630 121.223 -0.052 0.000 2.331 83 L HA 0.560 4.899 4.340 -0.001 0.000 0.275 83 L C -0.541 176.350 176.870 0.035 0.000 1.022 83 L CA -0.674 54.154 54.840 -0.019 0.000 0.812 83 L CB 1.716 43.768 42.059 -0.011 0.000 1.257 83 L HN 0.604 nan 8.230 nan 0.000 0.435 84 L N 3.622 124.904 121.223 0.099 0.000 2.371 84 L HA 0.278 4.618 4.340 -0.001 0.000 0.262 84 L C -1.720 175.288 176.870 0.230 0.000 1.054 84 L CA -1.530 53.428 54.840 0.197 0.000 0.924 84 L CB 0.914 43.084 42.059 0.185 0.000 1.295 84 L HN 0.343 nan 8.230 nan 0.000 0.441 85 P HA -0.229 nan 4.420 nan 0.000 0.218 85 P C 1.391 178.757 177.300 0.111 0.000 1.146 85 P CA 1.212 64.374 63.100 0.105 0.000 0.820 85 P CB 0.405 32.139 31.700 0.057 0.000 0.778 86 A N -3.269 119.645 122.820 0.155 0.000 2.169 86 A HA -0.001 4.318 4.320 -0.001 0.000 0.212 86 A C 0.288 177.795 177.584 -0.129 0.000 1.153 86 A CA 0.565 52.613 52.037 0.018 0.000 0.756 86 A CB -0.749 18.247 19.000 -0.006 0.000 0.813 86 A HN 0.116 nan 8.150 nan 0.000 0.471 87 Y N 0.324 120.694 120.300 0.116 0.000 2.352 87 Y HA 0.429 4.978 4.550 -0.001 0.000 0.339 87 Y C -2.340 173.652 175.900 0.153 0.000 0.992 87 Y CA -3.133 55.042 58.100 0.125 0.000 1.100 87 Y CB 1.329 39.878 38.460 0.150 0.000 1.192 87 Y HN 0.040 nan 8.280 nan 0.000 0.458 88 P HA 0.040 nan 4.420 nan 0.000 0.271 88 P C 0.347 177.851 177.300 0.340 0.000 1.216 88 P CA -0.268 62.964 63.100 0.220 0.000 0.776 88 P CB 1.436 33.222 31.700 0.143 0.000 0.881 89 K N 1.842 122.403 120.400 0.269 0.000 2.103 89 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 89 K C 0.640 177.400 176.600 0.267 0.000 1.048 89 K CA 1.429 57.868 56.287 0.254 0.000 0.930 89 K CB 0.288 32.832 32.500 0.073 0.000 0.716 89 K HN 0.569 nan 8.250 nan 0.000 0.444 90 E N -0.308 120.007 120.200 0.191 0.000 2.413 90 E HA 0.152 4.501 4.350 -0.001 0.000 0.277 90 E C -1.661 175.014 176.600 0.126 0.000 0.958 90 E CA -0.868 55.624 56.400 0.153 0.000 0.779 90 E CB 1.040 30.797 29.700 0.095 0.000 1.278 90 E HN -0.037 nan 8.360 nan 0.000 0.456 91 L N 3.352 124.640 121.223 0.109 0.000 2.578 91 L HA 0.068 4.407 4.340 -0.001 0.000 0.279 91 L C 0.036 176.941 176.870 0.059 0.000 1.227 91 L CA 1.562 56.450 54.840 0.079 0.000 0.900 91 L CB -0.841 41.259 42.059 0.068 0.000 1.144 91 L HN 0.852 nan 8.230 nan 0.000 0.496 92 N N 0.893 119.621 118.700 0.047 0.000 2.753 92 N HA -0.226 4.514 4.740 -0.001 0.000 0.251 92 N C -0.118 175.414 175.510 0.037 0.000 1.097 92 N CA 0.877 53.947 53.050 0.034 0.000 0.786 92 N CB -0.877 37.627 38.487 0.027 0.000 1.137 92 N HN 0.640 nan 8.380 nan 0.000 0.566 93 S N -0.550 115.180 115.700 0.051 0.000 2.617 93 S HA 0.486 4.956 4.470 -0.001 0.000 0.283 93 S C 1.285 175.913 174.600 0.048 0.000 1.189 93 S CA 0.119 58.348 58.200 0.049 0.000 1.036 93 S CB 1.275 64.512 63.200 0.061 0.000 1.014 93 S HN 0.277 nan 8.310 nan 0.000 0.522 94 T N 0.747 115.323 114.554 0.037 0.000 3.054 94 T HA 0.259 4.609 4.350 -0.001 0.000 0.255 94 T C 0.256 174.980 174.700 0.040 0.000 1.035 94 T CA -0.282 61.839 62.100 0.034 0.000 0.941 94 T CB 0.034 68.914 68.868 0.020 0.000 1.026 94 T HN 0.487 nan 8.240 nan 0.000 0.533 95 Q N 3.351 123.177 119.800 0.044 0.000 2.337 95 Q HA 0.287 4.627 4.340 -0.001 0.000 0.270 95 Q C -2.432 173.608 176.000 0.067 0.000 1.002 95 Q CA -2.054 53.774 55.803 0.041 0.000 0.888 95 Q CB 0.936 29.691 28.738 0.028 0.000 1.222 95 Q HN 0.321 nan 8.270 nan 0.000 0.400 96 P HA 0.064 nan 4.420 nan 0.000 0.275 96 P C -0.461 176.903 177.300 0.107 0.000 1.228 96 P CA -0.348 62.812 63.100 0.100 0.000 0.786 96 P CB 0.377 32.119 31.700 0.070 0.000 0.927 97 F N 2.240 122.200 119.950 0.016 0.000 2.572 97 F HA 0.058 4.584 4.527 -0.001 0.000 0.370 97 F C 0.910 176.643 175.800 -0.112 0.000 1.103 97 F CA 0.327 58.293 58.000 -0.058 0.000 1.286 97 F CB 0.591 39.506 39.000 -0.143 0.000 1.105 97 F HN 0.290 nan 8.300 nan 0.000 0.583 98 Q N 6.326 125.706 119.800 -0.700 0.000 2.372 98 Q HA 0.291 4.631 4.340 -0.001 0.000 0.259 98 Q C -0.391 175.275 176.000 -0.556 0.000 0.993 98 Q CA -0.679 54.858 55.803 -0.444 0.000 0.854 98 Q CB 1.403 29.968 28.738 -0.288 0.000 1.231 98 Q HN 0.877 nan 8.270 nan 0.000 0.462 99 L N 4.754 125.831 121.223 -0.244 0.000 2.187 99 L HA 0.337 4.677 4.340 -0.001 0.000 0.197 99 L C -0.213 176.522 176.870 -0.226 0.000 1.090 99 L CA 1.256 56.019 54.840 -0.129 0.000 0.781 99 L CB 0.108 42.110 42.059 -0.095 0.000 0.956 99 L HN 0.637 nan 8.230 nan 0.000 0.463 100 L N 0.586 121.633 121.223 -0.292 0.000 2.334 100 L HA 0.424 4.763 4.340 -0.001 0.000 0.277 100 L C -0.361 176.446 176.870 -0.105 0.000 1.075 100 L CA -0.136 54.508 54.840 -0.327 0.000 0.804 100 L CB 1.235 43.107 42.059 -0.311 0.000 1.174 100 L HN 0.247 nan 8.230 nan 0.000 0.438 101 E N 0.981 121.171 120.200 -0.016 0.000 2.354 101 E HA 0.389 4.739 4.350 -0.001 0.000 0.283 101 E C -1.724 174.888 176.600 0.019 0.000 0.938 101 E CA -0.548 55.883 56.400 0.052 0.000 0.777 101 E CB 2.194 32.021 29.700 0.211 0.000 1.222 101 E HN 0.509 nan 8.360 nan 0.000 0.423 102 T N 2.549 117.114 114.554 0.018 0.000 2.892 102 T HA 0.500 4.850 4.350 -0.001 0.000 0.311 102 T C -1.071 173.647 174.700 0.029 0.000 1.033 102 T CA -0.589 61.514 62.100 0.005 0.000 0.991 102 T CB 0.930 69.797 68.868 -0.002 0.000 0.981 102 T HN 0.481 nan 8.240 nan 0.000 0.457 103 S N 2.561 118.289 115.700 0.047 0.000 2.607 103 S HA 0.627 5.097 4.470 -0.001 0.000 0.273 103 S C -2.583 172.050 174.600 0.055 0.000 1.148 103 S CA -1.547 56.689 58.200 0.059 0.000 0.833 103 S CB 1.713 64.966 63.200 0.089 0.000 1.130 103 S HN 0.199 nan 8.310 nan 0.000 0.470 104 P HA -0.128 nan 4.420 nan 0.000 0.221 104 P C 1.297 178.630 177.300 0.056 0.000 1.145 104 P CA 1.183 64.306 63.100 0.039 0.000 0.795 104 P CB 0.025 31.743 31.700 0.030 0.000 0.775 105 Q N -2.147 117.705 119.800 0.086 0.000 2.376 105 Q HA 0.094 4.434 4.340 -0.001 0.000 0.206 105 Q C 0.198 176.327 176.000 0.215 0.000 0.921 105 Q CA 0.652 56.523 55.803 0.114 0.000 0.911 105 Q CB 0.079 28.873 28.738 0.092 0.000 1.032 105 Q HN 0.256 nan 8.270 nan 0.000 0.510 106 F N 0.175 120.131 119.950 0.009 0.000 2.650 106 F HA 0.585 5.112 4.527 -0.000 0.000 0.310 106 F C -1.999 173.822 175.800 0.034 0.000 1.112 106 F CA -1.586 56.424 58.000 0.017 0.000 0.986 106 F CB 1.672 40.684 39.000 0.020 0.000 1.285 106 F HN -0.054 nan 8.300 nan 0.000 0.440 107 I N 5.860 126.033 120.570 -0.661 0.000 2.545 107 I HA 0.542 4.712 4.170 -0.001 0.000 0.292 107 I C -2.234 173.458 176.117 -0.708 0.000 1.040 107 I CA -0.742 60.260 61.300 -0.497 0.000 1.068 107 I CB 1.870 39.740 38.000 -0.217 0.000 1.251 107 I HN 0.599 nan 8.210 nan 0.000 0.424 108 Y N 6.931 126.928 120.300 -0.504 0.000 2.301 108 Y HA 0.431 4.980 4.550 -0.001 0.000 0.334 108 Y C -1.717 174.126 175.900 -0.094 0.000 1.158 108 Y CA -0.871 57.051 58.100 -0.297 0.000 1.266 108 Y CB 0.822 39.140 38.460 -0.236 0.000 1.153 108 Y HN 0.588 nan 8.280 nan 0.000 0.453 109 Q N 3.338 123.260 119.800 0.203 0.000 2.413 109 Q HA 0.901 5.241 4.340 -0.001 0.000 0.276 109 Q C -1.048 175.068 176.000 0.194 0.000 1.099 109 Q CA -1.285 54.583 55.803 0.108 0.000 0.814 109 Q CB 2.706 31.506 28.738 0.103 0.000 1.379 109 Q HN 0.694 nan 8.270 nan 0.000 0.436 110 A N 2.421 125.346 122.820 0.175 0.000 2.322 110 A HA 0.377 4.697 4.320 -0.001 0.000 0.327 110 A C -0.684 177.202 177.584 0.504 0.000 1.394 110 A CA -0.467 51.780 52.037 0.351 0.000 0.921 110 A CB 0.355 19.425 19.000 0.118 0.000 1.153 110 A HN 0.639 nan 8.150 nan 0.000 0.523 111 Q N 1.091 121.216 119.800 0.541 0.000 2.226 111 Q HA 0.720 5.060 4.340 -0.001 0.000 0.256 111 Q C -0.190 175.885 176.000 0.125 0.000 0.962 111 Q CA -0.546 55.478 55.803 0.367 0.000 0.887 111 Q CB 1.963 30.910 28.738 0.349 0.000 1.282 111 Q HN 0.885 nan 8.270 nan 0.000 0.449 112 S N -0.674 114.924 115.700 -0.169 0.000 2.587 112 S HA 0.935 5.405 4.470 -0.001 0.000 0.269 112 S C -0.519 173.492 174.600 -0.981 0.000 1.154 112 S CA -0.245 57.378 58.200 -0.963 0.000 0.824 112 S CB 1.950 64.689 63.200 -0.768 0.000 1.118 112 S HN 0.971 nan 8.310 nan 0.000 0.462 113 G N -0.156 107.791 108.800 -1.422 0.000 2.336 113 G HA2 0.436 4.395 3.960 -0.001 0.000 0.286 113 G HA3 0.436 4.395 3.960 -0.001 0.000 0.286 113 G C -2.387 172.143 174.900 -0.616 0.000 1.269 113 G CA -0.876 43.870 45.100 -0.591 0.000 0.873 113 G HN 0.951 nan 8.290 nan 0.000 0.494 114 L N 1.262 122.339 121.223 -0.244 0.000 2.319 114 L HA 0.620 4.960 4.340 -0.001 0.000 0.281 114 L C 0.656 177.513 176.870 -0.021 0.000 1.005 114 L CA -0.507 54.200 54.840 -0.222 0.000 0.828 114 L CB 1.671 43.590 42.059 -0.234 0.000 1.227 114 L HN 0.758 nan 8.230 nan 0.000 0.415 115 T N 1.516 116.087 114.554 0.028 0.000 2.675 115 T HA 0.842 5.192 4.350 -0.001 0.000 0.241 115 T C 0.211 174.878 174.700 -0.055 0.000 0.949 115 T CA 0.389 62.471 62.100 -0.029 0.000 1.077 115 T CB 1.293 70.103 68.868 -0.096 0.000 1.797 115 T HN 0.922 nan 8.240 nan 0.000 0.551 116 G N 0.599 109.353 108.800 -0.078 0.000 2.828 116 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.463 116 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.463 116 G C 0.464 175.334 174.900 -0.050 0.000 1.394 116 G CA 0.572 45.636 45.100 -0.060 0.000 0.862 116 G HN 0.848 nan 8.290 nan 0.000 0.540 117 R N -0.460 120.019 120.500 -0.035 0.000 2.119 117 R HA -0.129 4.211 4.340 -0.001 0.000 0.246 117 R C 1.264 177.556 176.300 -0.014 0.000 1.146 117 R CA 2.404 58.488 56.100 -0.027 0.000 0.962 117 R CB -0.190 30.101 30.300 -0.015 0.000 0.863 117 R HN 0.590 nan 8.270 nan 0.000 0.442 118 D N -0.968 119.437 120.400 0.009 0.000 2.431 118 D HA 0.102 4.742 4.640 -0.001 0.000 0.213 118 D C -0.050 176.274 176.300 0.040 0.000 1.130 118 D CA 0.155 54.182 54.000 0.044 0.000 0.834 118 D CB 0.825 41.680 40.800 0.090 0.000 0.985 118 D HN 0.293 nan 8.370 nan 0.000 0.504 119 G N 2.240 111.030 108.800 -0.018 0.000 2.361 119 G HA2 0.196 4.156 3.960 -0.001 0.000 0.260 119 G HA3 0.196 4.156 3.960 -0.001 0.000 0.260 119 G C -1.683 173.105 174.900 -0.186 0.000 1.261 119 G CA -0.793 44.254 45.100 -0.088 0.000 0.897 119 G HN -0.105 nan 8.290 nan 0.000 0.499 120 P HA -0.084 nan 4.420 nan 0.000 0.219 120 P C 1.147 178.276 177.300 -0.284 0.000 1.146 120 P CA 0.947 63.804 63.100 -0.405 0.000 0.808 120 P CB 0.354 31.618 31.700 -0.727 0.000 0.779 121 D N -1.767 118.521 120.400 -0.187 0.000 2.363 121 D HA -0.053 4.587 4.640 -0.001 0.000 0.220 121 D C 0.628 176.875 176.300 -0.088 0.000 0.994 121 D CA 0.417 54.380 54.000 -0.062 0.000 0.890 121 D CB -0.420 40.486 40.800 0.176 0.000 0.906 121 D HN 0.164 nan 8.370 nan 0.000 0.530 122 N N 2.373 121.002 118.700 -0.118 0.000 2.438 122 N HA -0.022 4.718 4.740 -0.001 0.000 0.267 122 N C -1.554 173.879 175.510 -0.128 0.000 1.222 122 N CA -1.256 51.709 53.050 -0.141 0.000 0.930 122 N CB 1.614 40.029 38.487 -0.120 0.000 1.083 122 N HN -0.058 nan 8.380 nan 0.000 0.476 123 P HA -0.072 nan 4.420 nan 0.000 0.225 123 P C 0.678 177.925 177.300 -0.088 0.000 1.148 123 P CA 0.685 63.721 63.100 -0.108 0.000 0.779 123 P CB 0.116 31.750 31.700 -0.110 0.000 0.780 124 A N 0.107 122.874 122.820 -0.088 0.000 2.121 124 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 124 A C 1.983 179.533 177.584 -0.057 0.000 1.154 124 A CA 1.172 53.168 52.037 -0.068 0.000 0.679 124 A CB -0.985 17.974 19.000 -0.067 0.000 0.795 124 A HN 0.126 nan 8.150 nan 0.000 0.458 125 N N -0.580 118.080 118.700 -0.067 0.000 2.353 125 N HA 0.275 5.015 4.740 -0.001 0.000 0.185 125 N C 0.840 176.323 175.510 -0.046 0.000 1.098 125 N CA 1.127 54.145 53.050 -0.053 0.000 0.872 125 N CB 0.643 39.090 38.487 -0.066 0.000 0.970 125 N HN 0.602 nan 8.380 nan 0.000 0.467 126 G N 0.318 109.084 108.800 -0.057 0.000 2.293 126 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.282 126 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.282 126 G C -2.922 171.937 174.900 -0.068 0.000 1.299 126 G CA -1.045 44.028 45.100 -0.045 0.000 1.018 126 G HN -0.057 nan 8.290 nan 0.000 0.478 127 P HA 0.377 nan 4.420 nan 0.000 0.269 127 P C 0.040 177.259 177.300 -0.135 0.000 1.209 127 P CA -0.396 62.658 63.100 -0.075 0.000 0.776 127 P CB 0.340 32.010 31.700 -0.051 0.000 0.876 128 R N 3.091 123.517 120.500 -0.124 0.000 2.538 128 R HA 0.014 4.354 4.340 -0.001 0.000 0.273 128 R C -1.989 174.133 176.300 -0.297 0.000 0.967 128 R CA -1.015 54.986 56.100 -0.165 0.000 1.101 128 R CB -1.101 29.155 30.300 -0.073 0.000 0.908 128 R HN 0.433 nan 8.270 nan 0.000 0.411 129 P HA -0.038 nan 4.420 nan 0.000 0.267 129 P C -0.280 176.636 177.300 -0.639 0.000 1.205 129 P CA -0.265 62.177 63.100 -1.097 0.000 0.765 129 P CB 0.540 31.118 31.700 -1.870 0.000 0.828 130 L N 5.909 126.928 121.223 -0.340 0.000 2.261 130 L HA 0.287 4.627 4.340 -0.001 0.000 0.289 130 L C -0.501 176.385 176.870 0.027 0.000 1.059 130 L CA -0.631 54.172 54.840 -0.061 0.000 0.816 130 L CB -0.537 41.543 42.059 0.035 0.000 1.191 130 L HN 0.200 nan 8.230 nan 0.000 0.431 131 Y N 3.488 123.854 120.300 0.109 0.000 2.346 131 Y HA 0.255 4.805 4.550 -0.000 0.000 0.330 131 Y C 0.780 176.772 175.900 0.153 0.000 1.178 131 Y CA -0.198 58.007 58.100 0.174 0.000 1.331 131 Y CB 0.492 39.039 38.460 0.145 0.000 1.253 131 Y HN 0.559 nan 8.280 nan 0.000 0.529 132 N N 1.726 120.625 118.700 0.332 0.000 2.529 132 N HA 0.398 5.138 4.740 -0.001 0.000 0.278 132 N C -0.855 174.786 175.510 0.219 0.000 1.146 132 N CA -0.248 52.938 53.050 0.226 0.000 0.980 132 N CB 1.415 40.006 38.487 0.174 0.000 1.124 132 N HN 0.433 nan 8.380 nan 0.000 0.458 133 V N -1.270 118.754 119.914 0.182 0.000 3.074 133 V HA 0.439 4.558 4.120 -0.001 0.000 0.314 133 V C 1.148 177.342 176.094 0.166 0.000 1.117 133 V CA -0.815 61.602 62.300 0.196 0.000 1.014 133 V CB 2.240 34.206 31.823 0.239 0.000 1.057 133 V HN 0.697 nan 8.190 nan 0.000 0.438 134 E N 1.438 121.752 120.200 0.190 0.000 2.152 134 E HA 0.007 4.357 4.350 -0.001 0.000 0.192 134 E C 0.484 177.099 176.600 0.025 0.000 0.983 134 E CA 1.196 57.658 56.400 0.103 0.000 0.818 134 E CB 0.287 30.050 29.700 0.104 0.000 0.758 134 E HN 0.825 nan 8.360 nan 0.000 0.467 135 K N -1.477 118.921 120.400 -0.004 0.000 2.571 135 K HA 0.226 4.546 4.320 -0.001 0.000 0.289 135 K C -0.582 175.965 176.600 -0.088 0.000 1.028 135 K CA -0.683 55.515 56.287 -0.148 0.000 0.895 135 K CB 0.978 33.267 32.500 -0.351 0.000 1.534 135 K HN -0.322 nan 8.250 nan 0.000 0.421 136 D N -0.230 120.115 120.400 -0.092 0.000 2.367 136 D HA 0.186 4.826 4.640 -0.001 0.000 0.207 136 D C -0.389 175.914 176.300 0.004 0.000 1.034 136 D CA 0.465 54.469 54.000 0.006 0.000 0.861 136 D CB 0.905 41.708 40.800 0.005 0.000 0.943 136 D HN 0.575 nan 8.370 nan 0.000 0.515 137 A N 0.554 123.284 122.820 -0.148 0.000 2.375 137 A HA 0.535 4.855 4.320 -0.001 0.000 0.295 137 A C -1.658 175.774 177.584 -0.253 0.000 1.066 137 A CA -0.592 51.392 52.037 -0.089 0.000 0.722 137 A CB 0.726 19.686 19.000 -0.067 0.000 1.206 137 A HN -0.060 nan 8.150 nan 0.000 0.435 138 Y N 1.347 121.624 120.300 -0.038 0.000 2.335 138 Y HA 0.574 5.123 4.550 -0.001 0.000 0.338 138 Y C -0.019 175.858 175.900 -0.039 0.000 0.977 138 Y CA -0.739 57.339 58.100 -0.035 0.000 1.114 138 Y CB 2.160 40.595 38.460 -0.041 0.000 1.182 138 Y HN 0.411 nan 8.280 nan 0.000 0.463 139 V N 4.729 124.685 119.914 0.070 0.000 2.638 139 V HA 0.246 4.366 4.120 -0.001 0.000 0.306 139 V C -0.614 175.496 176.094 0.028 0.000 1.052 139 V CA -1.087 61.232 62.300 0.032 0.000 0.885 139 V CB 2.126 33.949 31.823 -0.000 0.000 0.999 139 V HN 0.568 nan 8.190 nan 0.000 0.424 140 L N 4.879 126.110 121.223 0.015 0.000 2.584 140 L HA 0.428 4.768 4.340 -0.001 0.000 0.272 140 L C 0.767 177.635 176.870 -0.002 0.000 1.195 140 L CA 0.790 55.632 54.840 0.004 0.000 0.920 140 L CB 0.204 42.254 42.059 -0.015 0.000 1.173 140 L HN 0.872 nan 8.230 nan 0.000 0.489 141 A N 3.590 126.411 122.820 0.001 0.000 2.351 141 A HA 0.526 4.846 4.320 -0.001 0.000 0.257 141 A C 1.235 178.814 177.584 -0.008 0.000 1.087 141 A CA 0.204 52.239 52.037 -0.004 0.000 0.798 141 A CB 0.177 19.176 19.000 -0.001 0.000 1.033 141 A HN 0.997 nan 8.150 nan 0.000 0.488 142 E N 1.285 121.480 120.200 -0.009 0.000 2.160 142 E HA -0.027 4.322 4.350 -0.001 0.000 0.195 142 E C 1.421 178.015 176.600 -0.009 0.000 0.991 142 E CA 1.510 57.904 56.400 -0.010 0.000 0.810 142 E CB -0.604 29.090 29.700 -0.010 0.000 0.742 142 E HN 1.328 nan 8.360 nan 0.000 0.466 143 G N -0.912 107.884 108.800 -0.007 0.000 3.814 143 G HA2 0.494 4.454 3.960 -0.001 0.000 0.293 143 G HA3 0.494 4.454 3.960 -0.001 0.000 0.293 143 G C 0.235 175.133 174.900 -0.004 0.000 1.243 143 G CA 0.921 46.018 45.100 -0.005 0.000 1.053 143 G HN 0.836 nan 8.290 nan 0.000 0.562 144 Q N -0.409 119.388 119.800 -0.005 0.000 2.345 144 Q HA 0.444 4.783 4.340 -0.001 0.000 0.275 144 Q C 0.116 176.111 176.000 -0.008 0.000 1.063 144 Q CA -0.558 55.243 55.803 -0.003 0.000 0.819 144 Q CB 0.823 29.562 28.738 0.001 0.000 1.356 144 Q HN 0.298 nan 8.270 nan 0.000 0.418 145 N N -0.360 118.335 118.700 -0.008 0.000 2.405 145 N HA -0.000 4.739 4.740 -0.001 0.000 0.175 145 N C -0.023 175.477 175.510 -0.017 0.000 1.051 145 N CA 0.718 53.760 53.050 -0.013 0.000 0.899 145 N CB 0.644 39.125 38.487 -0.010 0.000 1.000 145 N HN 0.729 nan 8.380 nan 0.000 0.451 146 E N 0.316 120.510 120.200 -0.009 0.000 2.317 146 E HA 0.375 4.725 4.350 -0.001 0.000 0.270 146 E C -1.943 174.658 176.600 0.001 0.000 0.885 146 E CA -0.778 55.618 56.400 -0.008 0.000 0.760 146 E CB 1.955 31.653 29.700 -0.003 0.000 1.227 146 E HN 0.039 nan 8.360 nan 0.000 0.434 147 L N 2.939 124.163 121.223 0.002 0.000 2.376 147 L HA 0.373 4.712 4.340 -0.001 0.000 0.275 147 L C -1.455 175.424 176.870 0.015 0.000 0.987 147 L CA -0.155 54.697 54.840 0.020 0.000 0.828 147 L CB 1.576 43.645 42.059 0.017 0.000 1.249 147 L HN 0.492 nan 8.230 nan 0.000 0.409 148 Q N 4.306 124.124 119.800 0.030 0.000 2.282 148 Q HA 0.621 4.960 4.340 -0.001 0.000 0.260 148 Q C -1.211 174.773 176.000 -0.026 0.000 0.964 148 Q CA -0.914 54.893 55.803 0.008 0.000 0.880 148 Q CB 2.971 31.718 28.738 0.014 0.000 1.286 148 Q HN 0.512 nan 8.270 nan 0.000 0.445 149 V N 3.704 123.554 119.914 -0.106 0.000 2.315 149 V HA 0.268 4.388 4.120 -0.001 0.000 0.265 149 V C -2.148 173.862 176.094 -0.141 0.000 1.019 149 V CA -1.314 60.788 62.300 -0.331 0.000 0.824 149 V CB 0.692 32.208 31.823 -0.510 0.000 1.072 149 V HN 0.642 nan 8.190 nan 0.000 0.448 153 Y N 1.207 121.685 120.300 0.296 0.000 2.421 153 Y HA 0.666 5.216 4.550 -0.000 0.000 0.339 153 Y C -1.003 175.014 175.900 0.195 0.000 0.996 153 Y CA -0.462 57.689 58.100 0.085 0.000 1.046 153 Y CB 2.420 40.694 38.460 -0.311 0.000 1.226 153 Y HN 0.964 nan 8.280 nan 0.000 0.445 154 T N 6.493 120.707 114.554 -0.567 0.000 2.779 154 T HA 0.291 4.641 4.350 -0.001 0.000 0.280 154 T C -0.744 173.459 174.700 -0.829 0.000 0.987 154 T CA -0.725 61.106 62.100 -0.449 0.000 0.966 154 T CB 0.659 69.409 68.868 -0.196 0.000 0.933 154 T HN 0.703 nan 8.240 nan 0.000 0.442 155 D N 2.145 122.297 120.400 -0.414 0.000 2.447 155 D HA 0.410 5.050 4.640 -0.001 0.000 0.265 155 D C 1.576 177.815 176.300 -0.102 0.000 1.250 155 D CA -0.564 53.298 54.000 -0.230 0.000 1.046 155 D CB 0.208 41.091 40.800 0.139 0.000 1.095 155 D HN 0.403 nan 8.370 nan 0.000 0.555 156 A N -0.097 122.711 122.820 -0.020 0.000 1.917 156 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 156 A C 2.150 179.731 177.584 -0.005 0.000 1.182 156 A CA 2.648 54.681 52.037 -0.008 0.000 0.633 156 A CB -1.383 17.625 19.000 0.014 0.000 0.819 156 A HN 0.734 nan 8.150 nan 0.000 0.448 157 A N -2.367 120.462 122.820 0.015 0.000 2.206 157 A HA 0.399 4.718 4.320 -0.001 0.000 0.211 157 A C 1.851 179.433 177.584 -0.003 0.000 1.158 157 A CA 1.295 53.340 52.037 0.013 0.000 0.761 157 A CB -0.775 18.244 19.000 0.032 0.000 0.801 157 A HN 1.947 nan 8.150 nan 0.000 0.473 158 G N -0.901 107.890 108.800 -0.017 0.000 2.176 158 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.232 158 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.232 158 G C -0.119 174.751 174.900 -0.050 0.000 0.986 158 G CA -0.030 45.049 45.100 -0.036 0.000 0.643 158 G HN 0.469 nan 8.290 nan 0.000 0.522 159 N N 1.109 119.788 118.700 -0.034 0.000 2.518 159 N HA 0.399 5.138 4.740 -0.001 0.000 0.266 159 N C -0.145 175.247 175.510 -0.196 0.000 1.196 159 N CA 0.748 53.717 53.050 -0.134 0.000 0.947 159 N CB 0.906 39.320 38.487 -0.121 0.000 1.098 159 N HN 0.194 nan 8.380 nan 0.000 0.450 160 T N 2.232 116.586 114.554 -0.333 0.000 2.779 160 T HA 0.486 4.835 4.350 -0.001 0.000 0.280 160 T C -0.468 174.016 174.700 -0.360 0.000 0.987 160 T CA -0.360 61.620 62.100 -0.199 0.000 0.966 160 T CB 0.109 68.928 68.868 -0.082 0.000 0.933 160 T HN 0.183 nan 8.240 nan 0.000 0.442 161 F N 1.862 121.910 119.950 0.164 0.000 2.427 161 F HA 0.424 4.950 4.527 -0.001 0.000 0.348 161 F C 0.714 176.725 175.800 0.351 0.000 1.125 161 F CA -0.843 57.318 58.000 0.269 0.000 0.989 161 F CB 1.608 40.818 39.000 0.350 0.000 1.165 161 F HN 0.352 nan 8.300 nan 0.000 0.442 162 T N 3.328 118.116 114.554 0.390 0.000 2.779 162 T HA 0.352 4.702 4.350 -0.001 0.000 0.280 162 T C -0.600 174.206 174.700 0.176 0.000 0.987 162 T CA -0.883 61.383 62.100 0.275 0.000 0.966 162 T CB 1.359 70.310 68.868 0.139 0.000 0.933 162 T HN 0.456 nan 8.240 nan 0.000 0.442 163 K N 2.480 122.865 120.400 -0.024 0.000 2.323 163 K HA 0.556 4.876 4.320 -0.001 0.000 0.259 163 K C -1.071 175.288 176.600 -0.402 0.000 0.947 163 K CA -0.480 55.575 56.287 -0.387 0.000 0.819 163 K CB 0.996 33.128 32.500 -0.613 0.000 1.109 163 K HN 0.536 nan 8.250 nan 0.000 0.429 164 T N 4.217 118.491 114.554 -0.467 0.000 2.841 164 T HA 0.403 4.753 4.350 -0.001 0.000 0.285 164 T C -0.941 173.506 174.700 -0.420 0.000 0.991 164 T CA -0.488 61.433 62.100 -0.298 0.000 0.966 164 T CB 0.262 69.033 68.868 -0.161 0.000 0.962 164 T HN 0.284 nan 8.240 nan 0.000 0.438 165 F N 2.099 121.919 119.950 -0.216 0.000 2.404 165 F HA 0.535 5.061 4.527 -0.001 0.000 0.345 165 F C 0.243 175.963 175.800 -0.134 0.000 1.110 165 F CA -0.816 57.085 58.000 -0.166 0.000 1.130 165 F CB 1.091 39.983 39.000 -0.181 0.000 1.129 165 F HN 0.174 nan 8.300 nan 0.000 0.500 166 V N 5.439 125.381 119.914 0.046 0.000 2.407 166 V HA 0.472 4.592 4.120 -0.001 0.000 0.291 166 V C -0.460 175.643 176.094 0.014 0.000 1.018 166 V CA -0.681 61.629 62.300 0.017 0.000 0.842 166 V CB 1.328 33.147 31.823 -0.006 0.000 0.996 166 V HN 0.477 nan 8.190 nan 0.000 0.426 167 L N 4.717 125.937 121.223 -0.004 0.000 2.333 167 L HA 0.687 5.026 4.340 -0.001 0.000 0.269 167 L C -0.006 176.837 176.870 -0.045 0.000 1.010 167 L CA -0.310 54.508 54.840 -0.038 0.000 0.818 167 L CB 1.916 43.941 42.059 -0.057 0.000 1.306 167 L HN 0.513 nan 8.230 nan 0.000 0.430 168 K N 0.747 121.104 120.400 -0.071 0.000 2.385 168 K HA 0.502 4.821 4.320 -0.001 0.000 0.248 168 K C -0.814 175.728 176.600 -0.096 0.000 0.955 168 K CA -1.101 55.148 56.287 -0.064 0.000 0.816 168 K CB 2.273 34.744 32.500 -0.048 0.000 1.250 168 K HN 0.422 nan 8.250 nan 0.000 0.434 169 R N 0.528 120.984 120.500 -0.074 0.000 2.502 169 R HA -0.031 4.308 4.340 -0.001 0.000 0.292 169 R C 0.624 176.860 176.300 -0.106 0.000 0.998 169 R CA 1.759 57.809 56.100 -0.083 0.000 1.056 169 R CB -0.284 29.985 30.300 -0.052 0.000 0.939 169 R HN 0.916 nan 8.270 nan 0.000 0.411 170 G N 2.984 111.691 108.800 -0.155 0.000 2.184 170 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.264 170 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.264 170 G C -0.228 174.494 174.900 -0.296 0.000 0.975 170 G CA 0.443 45.434 45.100 -0.183 0.000 0.642 170 G HN 0.695 nan 8.290 nan 0.000 0.536 171 D N -0.988 119.213 120.400 -0.332 0.000 2.217 171 D HA 0.582 5.221 4.640 -0.001 0.000 0.243 171 D C 0.624 176.577 176.300 -0.577 0.000 1.054 171 D CA -0.717 53.089 54.000 -0.323 0.000 0.838 171 D CB 0.785 41.492 40.800 -0.155 0.000 1.162 171 D HN 0.091 nan 8.370 nan 0.000 0.472 172 Y N 0.792 120.821 120.300 -0.451 0.000 2.457 172 Y HA 0.308 4.857 4.550 -0.001 0.000 0.263 172 Y C 1.053 176.347 175.900 -1.008 0.000 1.164 172 Y CA -0.248 57.374 58.100 -0.795 0.000 1.274 172 Y CB 0.406 38.204 38.460 -1.103 0.000 1.097 172 Y HN 0.347 nan 8.280 nan 0.000 0.523 173 A N 0.952 123.437 122.820 -0.558 0.000 2.302 173 A HA 0.539 4.858 4.320 -0.001 0.000 0.295 173 A C -0.558 176.970 177.584 -0.093 0.000 1.235 173 A CA -0.308 51.633 52.037 -0.160 0.000 0.876 173 A CB -0.049 19.070 19.000 0.199 0.000 1.133 173 A HN 0.018 nan 8.150 nan 0.000 0.533 174 V N 5.139 125.012 119.914 -0.067 0.000 2.347 174 V HA 0.165 4.285 4.120 -0.001 0.000 0.280 174 V C -0.153 175.973 176.094 0.054 0.000 1.021 174 V CA -1.059 61.235 62.300 -0.010 0.000 0.847 174 V CB 1.085 32.909 31.823 0.001 0.000 0.990 174 V HN 0.873 nan 8.190 nan 0.000 0.444 175 N N 3.482 122.215 118.700 0.055 0.000 2.513 175 N HA 0.281 5.020 4.740 -0.001 0.000 0.268 175 N C -0.573 174.919 175.510 -0.029 0.000 1.180 175 N CA -0.043 53.044 53.050 0.062 0.000 0.948 175 N CB 1.916 40.428 38.487 0.041 0.000 1.083 175 N HN 0.412 nan 8.380 nan 0.000 0.455 176 V N 3.244 123.135 119.914 -0.038 0.000 2.380 176 V HA 0.340 4.460 4.120 -0.001 0.000 0.286 176 V C -0.417 175.483 176.094 -0.322 0.000 1.015 176 V CA -0.881 61.228 62.300 -0.318 0.000 0.834 176 V CB 0.939 32.644 31.823 -0.197 0.000 1.009 176 V HN 0.561 nan 8.190 nan 0.000 0.428 177 N N 3.159 121.576 118.700 -0.472 0.000 2.265 177 N HA 0.684 5.424 4.740 -0.001 0.000 0.300 177 N C -1.433 173.787 175.510 -0.485 0.000 1.148 177 N CA -0.478 52.402 53.050 -0.283 0.000 0.772 177 N CB 2.597 41.023 38.487 -0.100 0.000 1.434 177 N HN 0.471 nan 8.380 nan 0.000 0.481 178 Y N -0.110 120.182 120.300 -0.015 0.000 2.536 178 Y HA 0.463 5.013 4.550 -0.001 0.000 0.347 178 Y C -0.304 175.620 175.900 0.041 0.000 1.000 178 Y CA -0.895 57.217 58.100 0.021 0.000 1.051 178 Y CB 1.666 40.159 38.460 0.056 0.000 1.259 178 Y HN 0.377 nan 8.280 nan 0.000 0.468 179 N N 0.180 119.009 118.700 0.215 0.000 2.295 179 N HA 0.670 5.410 4.740 -0.001 0.000 0.293 179 N C -1.918 173.655 175.510 0.105 0.000 1.040 179 N CA -0.652 52.474 53.050 0.126 0.000 0.840 179 N CB 2.432 40.961 38.487 0.070 0.000 1.468 179 N HN 0.249 nan 8.380 nan 0.000 0.478 180 V N 1.785 121.713 119.914 0.024 0.000 2.378 180 V HA 0.355 4.475 4.120 -0.001 0.000 0.288 180 V C -0.428 175.561 176.094 -0.175 0.000 1.016 180 V CA -0.652 61.564 62.300 -0.139 0.000 0.840 180 V CB 1.316 33.094 31.823 -0.075 0.000 0.994 180 V HN 0.637 nan 8.190 nan 0.000 0.431 181 Q N 4.082 123.727 119.800 -0.258 0.000 2.340 181 Q HA 0.337 4.676 4.340 -0.001 0.000 0.259 181 Q C -0.264 175.607 176.000 -0.216 0.000 0.964 181 Q CA -0.461 55.235 55.803 -0.179 0.000 0.900 181 Q CB 0.916 29.580 28.738 -0.123 0.000 1.228 181 Q HN 0.737 nan 8.270 nan 0.000 0.449 182 N N 3.081 121.698 118.700 -0.139 0.000 2.415 182 N HA 0.200 4.939 4.740 -0.001 0.000 0.246 182 N C -0.486 174.979 175.510 -0.073 0.000 1.078 182 N CA 0.051 53.036 53.050 -0.108 0.000 0.942 182 N CB 1.404 39.853 38.487 -0.063 0.000 1.140 182 N HN 0.681 nan 8.380 nan 0.000 0.501 183 A N 2.402 125.179 122.820 -0.071 0.000 2.308 183 A HA 0.376 4.696 4.320 -0.001 0.000 0.217 183 A C 1.030 178.597 177.584 -0.028 0.000 1.216 183 A CA 0.288 52.297 52.037 -0.047 0.000 0.864 183 A CB -0.169 18.801 19.000 -0.049 0.000 0.902 183 A HN 0.617 nan 8.150 nan 0.000 0.499 184 G N -1.851 106.937 108.800 -0.021 0.000 2.736 184 G HA2 0.470 4.430 3.960 -0.001 0.000 0.229 184 G HA3 0.470 4.430 3.960 -0.001 0.000 0.229 184 G C 0.512 175.408 174.900 -0.007 0.000 1.380 184 G CA 0.601 45.696 45.100 -0.009 0.000 1.040 184 G HN 0.311 nan 8.290 nan 0.000 0.568 185 E N -1.323 118.876 120.200 -0.001 0.000 2.473 185 E HA 0.240 4.589 4.350 -0.001 0.000 0.204 185 E C 0.910 177.510 176.600 0.001 0.000 0.994 185 E CA 0.662 57.061 56.400 -0.001 0.000 0.945 185 E CB -0.212 29.488 29.700 -0.001 0.000 0.990 185 E HN 0.696 nan 8.360 nan 0.000 0.493 186 K N 0.523 120.925 120.400 0.004 0.000 2.208 186 K HA 0.659 4.978 4.320 -0.001 0.000 0.247 186 K C -2.965 173.640 176.600 0.007 0.000 0.953 186 K CA -2.179 54.111 56.287 0.006 0.000 0.837 186 K CB 2.040 34.545 32.500 0.009 0.000 1.131 186 K HN -0.196 nan 8.250 nan 0.000 0.431 187 P HA 0.032 nan 4.420 nan 0.000 0.269 187 P C -0.972 176.339 177.300 0.017 0.000 1.209 187 P CA -0.155 62.951 63.100 0.009 0.000 0.776 187 P CB 0.430 32.135 31.700 0.007 0.000 0.876 188 L N 2.187 123.424 121.223 0.023 0.000 2.272 188 L HA 0.352 4.691 4.340 -0.001 0.000 0.289 188 L C 0.823 177.718 176.870 0.041 0.000 1.032 188 L CA -0.375 54.492 54.840 0.045 0.000 0.810 188 L CB 0.866 42.964 42.059 0.065 0.000 1.205 188 L HN 0.378 nan 8.230 nan 0.000 0.422 189 E N 4.864 125.087 120.200 0.037 0.000 2.134 189 E HA 0.546 4.895 4.350 -0.001 0.000 0.278 189 E C -1.218 175.399 176.600 0.028 0.000 0.959 189 E CA -0.452 55.962 56.400 0.023 0.000 0.783 189 E CB 1.110 30.815 29.700 0.009 0.000 1.095 189 E HN 0.487 nan 8.360 nan 0.000 0.399 190 I N 3.029 123.615 120.570 0.026 0.000 2.533 190 I HA 0.235 4.405 4.170 -0.001 0.000 0.290 190 I C -0.699 175.414 176.117 -0.006 0.000 1.056 190 I CA -0.591 60.722 61.300 0.021 0.000 1.057 190 I CB 2.363 40.399 38.000 0.060 0.000 1.240 190 I HN 0.387 nan 8.210 nan 0.000 0.423 191 S N 3.157 118.839 115.700 -0.029 0.000 2.482 191 S HA 0.516 4.986 4.470 -0.001 0.000 0.303 191 S C -0.239 174.312 174.600 -0.082 0.000 1.091 191 S CA -0.694 57.484 58.200 -0.036 0.000 1.057 191 S CB 1.847 65.024 63.200 -0.038 0.000 1.031 191 S HN 0.711 nan 8.310 nan 0.000 0.485 192 S N 2.200 117.843 115.700 -0.095 0.000 2.632 192 S HA 0.823 5.293 4.470 -0.001 0.000 0.271 192 S C -0.500 173.940 174.600 -0.267 0.000 1.260 192 S CA -0.659 57.400 58.200 -0.235 0.000 1.010 192 S CB 0.342 63.423 63.200 -0.197 0.000 0.965 192 S HN 0.681 nan 8.310 nan 0.000 0.534 193 F N -1.664 117.927 119.950 -0.598 0.000 2.613 193 F HA 0.896 5.423 4.527 -0.001 0.000 0.310 193 F C -0.361 174.780 175.800 -1.099 0.000 1.085 193 F CA -0.823 56.592 58.000 -0.975 0.000 0.945 193 F CB 1.284 39.965 39.000 -0.532 0.000 1.298 193 F HN 0.876 nan 8.300 nan 0.000 0.455 194 G N 1.674 109.694 108.800 -1.300 0.000 2.687 194 G HA2 0.523 4.483 3.960 -0.001 0.000 0.301 194 G HA3 0.523 4.483 3.960 -0.001 0.000 0.301 194 G C -2.510 172.091 174.900 -0.498 0.000 1.416 194 G CA -0.777 43.434 45.100 -1.483 0.000 1.005 194 G HN 0.954 nan 8.290 nan 0.000 0.509 195 Q N 1.742 121.510 119.800 -0.054 0.000 2.375 195 Q HA 0.647 4.987 4.340 -0.001 0.000 0.271 195 Q C -1.376 174.951 176.000 0.545 0.000 1.074 195 Q CA -0.791 55.204 55.803 0.321 0.000 0.808 195 Q CB 2.134 31.079 28.738 0.346 0.000 1.327 195 Q HN 0.486 nan 8.270 nan 0.000 0.441 196 L N 4.215 125.721 121.223 0.472 0.000 2.305 196 L HA 0.542 4.882 4.340 -0.001 0.000 0.284 196 L C -0.719 176.323 176.870 0.287 0.000 1.013 196 L CA -0.662 54.440 54.840 0.437 0.000 0.819 196 L CB 1.360 43.688 42.059 0.448 0.000 1.227 196 L HN 0.589 nan 8.230 nan 0.000 0.417 197 K N 3.468 124.015 120.400 0.244 0.000 2.259 197 K HA 0.745 5.065 4.320 -0.001 0.000 0.252 197 K C -1.165 175.447 176.600 0.019 0.000 0.936 197 K CA -0.864 55.480 56.287 0.096 0.000 0.810 197 K CB 2.795 35.337 32.500 0.070 0.000 1.143 197 K HN 0.510 nan 8.250 nan 0.000 0.427 198 Q N 1.643 121.338 119.800 -0.175 0.000 2.386 198 Q HA 0.217 4.557 4.340 -0.001 0.000 0.274 198 Q C -1.339 174.435 176.000 -0.376 0.000 1.011 198 Q CA -0.637 54.956 55.803 -0.349 0.000 0.867 198 Q CB 2.397 30.815 28.738 -0.533 0.000 1.409 198 Q HN 0.829 nan 8.270 nan 0.000 0.395 199 S N 3.386 118.872 115.700 -0.356 0.000 2.546 199 S HA 0.062 4.532 4.470 -0.001 0.000 0.290 199 S C 1.313 175.838 174.600 -0.125 0.000 1.290 199 S CA 0.054 58.156 58.200 -0.164 0.000 1.069 199 S CB 0.209 63.420 63.200 0.018 0.000 0.846 199 S HN 0.576 nan 8.310 nan 0.000 0.495 200 I N 1.966 122.435 120.570 -0.169 0.000 2.252 200 I HA -0.110 4.059 4.170 -0.001 0.000 0.245 200 I C 1.572 177.726 176.117 0.062 0.000 1.102 200 I CA 0.885 62.090 61.300 -0.160 0.000 1.385 200 I CB -0.221 37.702 38.000 -0.130 0.000 1.064 200 I HN 0.620 nan 8.210 nan 0.000 0.414 201 T N -0.094 114.501 114.554 0.069 0.000 2.794 201 T HA 0.546 4.896 4.350 -0.001 0.000 0.280 201 T C -0.335 174.434 174.700 0.115 0.000 0.987 201 T CA -0.705 61.447 62.100 0.088 0.000 0.993 201 T CB 1.356 70.258 68.868 0.057 0.000 0.939 201 T HN -0.042 nan 8.240 nan 0.000 0.449 202 L N 4.698 125.964 121.223 0.071 0.000 2.461 202 L HA 0.327 4.667 4.340 -0.001 0.000 0.272 202 L C -0.887 175.955 176.870 -0.047 0.000 1.197 202 L CA -1.586 53.237 54.840 -0.029 0.000 0.836 202 L CB -0.066 41.936 42.059 -0.095 0.000 1.105 202 L HN 0.643 nan 8.230 nan 0.000 0.477 218 F N 3.775 123.680 119.950 -0.074 0.000 2.590 218 F HA 0.501 5.028 4.527 -0.001 0.000 0.389 218 F C 0.667 176.414 175.800 -0.088 0.000 1.049 218 F CA -0.244 57.713 58.000 -0.073 0.000 1.199 218 F CB 0.473 39.441 39.000 -0.054 0.000 1.058 218 F HN 0.284 nan 8.300 nan 0.000 0.556 219 R N 5.188 125.188 120.500 -0.832 0.000 2.310 219 R HA 0.658 4.997 4.340 -0.001 0.000 0.324 219 R C -0.226 175.142 176.300 -1.553 0.000 0.955 219 R CA 0.032 55.616 56.100 -0.859 0.000 0.830 219 R CB 0.797 30.858 30.300 -0.399 0.000 1.154 219 R HN 0.997 nan 8.270 nan 0.000 0.458 220 G N 1.772 109.622 108.800 -1.584 0.000 2.399 220 G HA2 0.421 4.380 3.960 -0.001 0.000 0.256 220 G HA3 0.421 4.380 3.960 -0.001 0.000 0.256 220 G C -1.865 172.633 174.900 -0.671 0.000 1.236 220 G CA -0.149 43.838 45.100 -1.855 0.000 0.914 220 G HN 0.738 nan 8.290 nan 0.000 0.482 221 A N -1.190 121.610 122.820 -0.034 0.000 2.346 221 A HA 1.116 5.436 4.320 -0.001 0.000 0.313 221 A C 0.087 177.895 177.584 0.373 0.000 1.140 221 A CA 0.430 52.645 52.037 0.297 0.000 0.826 221 A CB 1.428 20.670 19.000 0.403 0.000 1.332 221 A HN 2.527 nan 8.150 nan 0.000 0.457 222 A N -0.713 122.299 122.820 0.320 0.000 2.609 222 A HA 0.873 5.192 4.320 -0.001 0.000 0.291 222 A C -1.154 176.566 177.584 0.227 0.000 1.096 222 A CA -0.232 51.891 52.037 0.142 0.000 0.684 222 A CB 0.958 19.998 19.000 0.067 0.000 1.282 222 A HN 2.153 nan 8.150 nan 0.000 0.412 223 Y N -1.722 118.416 120.300 -0.271 0.000 2.705 223 Y HA 0.867 5.417 4.550 -0.000 0.000 0.332 223 Y C -0.532 174.740 175.900 -1.047 0.000 1.221 223 Y CA -0.648 57.106 58.100 -0.577 0.000 1.059 223 Y CB 0.975 39.161 38.460 -0.456 0.000 1.298 223 Y HN 1.182 nan 8.280 nan 0.000 0.459 224 S N 0.549 115.494 115.700 -1.259 0.000 2.536 224 S HA 0.775 5.245 4.470 -0.001 0.000 0.271 224 S C -1.196 172.996 174.600 -0.680 0.000 1.134 224 S CA 0.082 57.605 58.200 -1.129 0.000 0.897 224 S CB 1.366 63.519 63.200 -1.745 0.000 1.094 224 S HN 1.371 nan 8.310 nan 0.000 0.473 225 T N 1.759 116.113 114.554 -0.332 0.000 2.916 225 T HA 0.645 4.994 4.350 -0.001 0.000 0.292 225 T C -2.447 172.221 174.700 -0.054 0.000 1.064 225 T CA -1.866 60.160 62.100 -0.123 0.000 1.011 225 T CB 1.276 70.156 68.868 0.020 0.000 1.152 225 T HN 0.277 nan 8.240 nan 0.000 0.510 226 P HA -0.072 nan 4.420 nan 0.000 0.217 226 P C 0.743 178.064 177.300 0.035 0.000 1.148 226 P CA 1.094 64.228 63.100 0.056 0.000 0.828 226 P CB 0.091 31.833 31.700 0.070 0.000 0.783 227 D N -1.246 119.165 120.400 0.019 0.000 2.149 227 D HA -0.082 4.558 4.640 -0.001 0.000 0.206 227 D C 1.880 178.163 176.300 -0.028 0.000 0.967 227 D CA 1.043 55.047 54.000 0.006 0.000 0.848 227 D CB -0.330 40.482 40.800 0.020 0.000 0.998 227 D HN 0.170 nan 8.370 nan 0.000 0.474 228 E N 0.525 120.695 120.200 -0.050 0.000 2.250 228 E HA 0.003 4.353 4.350 -0.001 0.000 0.192 228 E C 1.010 177.511 176.600 -0.165 0.000 0.986 228 E CA 0.232 56.572 56.400 -0.099 0.000 0.849 228 E CB 0.565 30.209 29.700 -0.093 0.000 0.797 228 E HN 0.287 nan 8.360 nan 0.000 0.482 229 K N -1.209 119.082 120.400 -0.181 0.000 4.770 229 K HA -0.289 4.031 4.320 -0.001 0.000 0.417 229 K C 0.043 176.528 176.600 -0.192 0.000 0.474 229 K CA 2.057 58.211 56.287 -0.221 0.000 1.797 229 K CB -0.936 31.345 32.500 -0.364 0.000 1.001 229 K HN 0.186 nan 8.250 nan 0.000 0.567 230 Y N 0.628 120.701 120.300 -0.379 0.000 2.436 230 Y HA 0.492 5.041 4.550 -0.001 0.000 0.327 230 Y C -1.784 173.843 175.900 -0.455 0.000 1.138 230 Y CA -0.952 56.919 58.100 -0.381 0.000 1.042 230 Y CB 2.346 40.673 38.460 -0.222 0.000 1.302 230 Y HN 0.132 nan 8.280 nan 0.000 0.439 231 E N 3.928 123.413 120.200 -1.192 0.000 2.335 231 E HA 0.422 4.771 4.350 -0.001 0.000 0.280 231 E C -1.842 174.185 176.600 -0.957 0.000 0.918 231 E CA -0.732 55.060 56.400 -1.012 0.000 0.765 231 E CB 1.533 30.512 29.700 -1.201 0.000 1.218 231 E HN 0.553 nan 8.360 nan 0.000 0.425 232 K N 2.253 122.280 120.400 -0.621 0.000 2.098 232 K HA 0.423 4.743 4.320 -0.001 0.000 0.261 232 K C -1.084 175.478 176.600 -0.063 0.000 0.987 232 K CA -0.801 55.241 56.287 -0.409 0.000 0.916 232 K CB 1.051 33.142 32.500 -0.683 0.000 1.039 232 K HN 0.481 nan 8.250 nan 0.000 0.455 233 Y N 1.422 121.764 120.300 0.069 0.000 2.331 233 Y HA 0.197 4.747 4.550 -0.000 0.000 0.326 233 Y C -0.810 175.242 175.900 0.254 0.000 1.020 233 Y CA -0.774 57.429 58.100 0.173 0.000 1.136 233 Y CB 1.196 39.797 38.460 0.236 0.000 1.157 233 Y HN 0.357 nan 8.280 nan 0.000 0.444 234 K N 4.871 125.336 120.400 0.109 0.000 2.270 234 K HA 0.120 4.439 4.320 -0.001 0.000 0.276 234 K C 0.323 177.125 176.600 0.337 0.000 1.023 234 K CA -0.392 56.023 56.287 0.215 0.000 0.955 234 K CB 0.710 33.282 32.500 0.119 0.000 0.975 234 K HN 0.586 nan 8.250 nan 0.000 0.471 235 F N 1.700 121.727 119.950 0.127 0.000 2.216 235 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 235 F C 1.627 177.477 175.800 0.083 0.000 1.085 235 F CA 1.193 59.248 58.000 0.092 0.000 1.326 235 F CB -0.384 38.626 39.000 0.016 0.000 1.027 235 F HN 0.599 nan 8.300 nan 0.000 0.497 236 D N -0.649 119.901 120.400 0.250 0.000 2.178 236 D HA -0.123 4.517 4.640 -0.001 0.000 0.201 236 D C 2.218 178.595 176.300 0.128 0.000 0.980 236 D CA 1.615 55.704 54.000 0.148 0.000 0.842 236 D CB -0.518 40.342 40.800 0.099 0.000 0.948 236 D HN 0.212 nan 8.370 nan 0.000 0.472 237 T N 1.006 115.641 114.554 0.135 0.000 2.737 237 T HA -0.028 4.321 4.350 -0.001 0.000 0.265 237 T C 2.271 177.097 174.700 0.210 0.000 1.038 237 T CA 0.450 62.618 62.100 0.113 0.000 1.144 237 T CB -0.118 68.727 68.868 -0.038 0.000 0.866 237 T HN 0.149 nan 8.240 nan 0.000 0.434 238 I N 1.588 122.339 120.570 0.302 0.000 2.208 238 I HA -0.191 3.978 4.170 -0.001 0.000 0.245 238 I C 2.920 179.118 176.117 0.134 0.000 1.097 238 I CA 1.170 62.618 61.300 0.246 0.000 1.363 238 I CB -0.483 37.659 38.000 0.238 0.000 1.051 238 I HN 0.192 nan 8.210 nan 0.000 0.413 239 A N -0.013 122.875 122.820 0.114 0.000 2.019 239 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 239 A C 1.670 179.290 177.584 0.061 0.000 1.164 239 A CA 1.774 53.850 52.037 0.066 0.000 0.644 239 A CB -0.455 18.582 19.000 0.060 0.000 0.805 239 A HN 0.336 nan 8.150 nan 0.000 0.449 240 D N -0.489 119.957 120.400 0.076 0.000 2.336 240 D HA 0.053 4.693 4.640 -0.001 0.000 0.229 240 D C -0.072 176.266 176.300 0.064 0.000 1.061 240 D CA 0.216 54.253 54.000 0.062 0.000 0.875 240 D CB -0.557 40.279 40.800 0.060 0.000 0.904 240 D HN 0.603 nan 8.370 nan 0.000 0.525 241 N N 0.484 119.229 118.700 0.074 0.000 2.747 241 N HA -0.207 4.533 4.740 -0.001 0.000 0.249 241 N C -0.856 174.703 175.510 0.083 0.000 1.107 241 N CA 0.445 53.536 53.050 0.068 0.000 0.707 241 N CB -0.956 37.557 38.487 0.043 0.000 1.054 241 N HN 0.301 nan 8.380 nan 0.000 0.555 242 E N 0.471 120.744 120.200 0.121 0.000 2.073 242 E HA 0.306 4.656 4.350 -0.001 0.000 0.269 242 E C -0.590 176.156 176.600 0.244 0.000 0.917 242 E CA -0.622 55.866 56.400 0.147 0.000 0.757 242 E CB 0.713 30.491 29.700 0.131 0.000 1.111 242 E HN 0.201 nan 8.360 nan 0.000 0.410 243 N N 2.092 120.896 118.700 0.174 0.000 2.362 243 N HA 0.323 5.063 4.740 -0.001 0.000 0.299 243 N C -0.841 174.689 175.510 0.033 0.000 1.170 243 N CA -0.773 52.339 53.050 0.104 0.000 0.825 243 N CB 1.770 40.287 38.487 0.049 0.000 1.299 243 N HN 0.260 nan 8.380 nan 0.000 0.502 244 L N 1.698 122.779 121.223 -0.238 0.000 2.439 244 L HA 0.315 4.654 4.340 -0.001 0.000 0.269 244 L C -0.114 176.710 176.870 -0.077 0.000 1.179 244 L CA 0.314 55.014 54.840 -0.233 0.000 0.828 244 L CB 0.020 41.732 42.059 -0.578 0.000 1.106 244 L HN 0.608 nan 8.230 nan 0.000 0.467 245 N N 4.145 122.823 118.700 -0.037 0.000 2.976 245 N HA 0.278 5.018 4.740 -0.001 0.000 0.220 245 N C -1.594 173.921 175.510 0.008 0.000 1.428 245 N CA -0.372 52.684 53.050 0.010 0.000 0.748 245 N CB 0.121 38.617 38.487 0.014 0.000 1.484 245 N HN 0.572 nan 8.380 nan 0.000 0.578 246 I N -1.352 119.225 120.570 0.011 0.000 2.785 246 I HA 0.799 4.969 4.170 -0.001 0.000 0.302 246 I C -0.535 175.633 176.117 0.084 0.000 1.069 246 I CA -0.695 60.632 61.300 0.044 0.000 1.045 246 I CB 2.384 40.403 38.000 0.032 0.000 1.236 246 I HN 0.036 nan 8.210 nan 0.000 0.429 247 S N 2.459 118.202 115.700 0.073 0.000 2.521 247 S HA 0.777 5.247 4.470 -0.001 0.000 0.295 247 S C -0.736 173.921 174.600 0.095 0.000 1.098 247 S CA -0.622 57.600 58.200 0.037 0.000 0.999 247 S CB 1.675 64.869 63.200 -0.010 0.000 1.034 247 S HN 0.799 nan 8.310 nan 0.000 0.483 248 S N 1.505 117.272 115.700 0.112 0.000 2.547 248 S HA 0.407 4.876 4.470 -0.001 0.000 0.270 248 S C -1.470 173.212 174.600 0.137 0.000 1.150 248 S CA -0.888 57.408 58.200 0.160 0.000 0.850 248 S CB 0.779 64.129 63.200 0.250 0.000 1.118 248 S HN 0.593 nan 8.310 nan 0.000 0.461 249 K N 1.799 122.264 120.400 0.109 0.000 2.319 249 K HA 0.451 4.770 4.320 -0.001 0.000 0.265 249 K C 1.148 177.842 176.600 0.157 0.000 1.000 249 K CA 0.606 56.956 56.287 0.104 0.000 0.943 249 K CB 0.034 32.581 32.500 0.079 0.000 0.950 249 K HN 1.077 nan 8.250 nan 0.000 0.485 250 G N 0.843 109.737 108.800 0.156 0.000 2.578 250 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.275 250 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.275 250 G C 0.334 175.407 174.900 0.287 0.000 1.271 250 G CA -0.013 45.197 45.100 0.184 0.000 0.941 250 G HN 1.266 nan 8.290 nan 0.000 0.564 251 G N -2.486 106.425 108.800 0.184 0.000 2.710 251 G HA2 0.421 4.381 3.960 -0.001 0.000 0.668 251 G HA3 0.421 4.381 3.960 -0.001 0.000 0.668 251 G C -0.067 174.867 174.900 0.055 0.000 1.320 251 G CA 0.576 45.657 45.100 -0.031 0.000 0.860 251 G HN 2.651 nan 8.290 nan 0.000 0.538 252 W N -1.849 119.301 121.300 -0.250 0.000 3.059 252 W HA 0.682 5.342 4.660 -0.001 0.000 0.329 252 W C -0.425 175.987 176.519 -0.179 0.000 1.246 252 W CA -0.661 56.628 57.345 -0.094 0.000 1.190 252 W CB 0.875 30.346 29.460 0.019 0.000 1.423 252 W HN 1.438 nan 8.180 nan 0.000 0.571 253 V N -1.066 119.168 119.914 0.534 0.000 2.914 253 V HA 1.005 5.125 4.120 -0.001 0.000 0.314 253 V C -0.496 175.946 176.094 0.580 0.000 1.084 253 V CA -0.434 62.159 62.300 0.488 0.000 0.963 253 V CB 0.802 32.830 31.823 0.341 0.000 1.025 253 V HN 1.371 nan 8.190 nan 0.000 0.432 257 Q N 0.216 120.080 119.800 0.107 0.000 2.707 257 Q HA 0.404 4.743 4.340 -0.001 0.000 0.307 257 Q C -1.360 174.645 176.000 0.009 0.000 0.934 257 Q CA -1.069 54.769 55.803 0.058 0.000 0.753 257 Q CB 2.265 31.109 28.738 0.176 0.000 1.478 257 Q HN 0.555 nan 8.270 nan 0.000 0.458 258 Q N 0.325 120.073 119.800 -0.085 0.000 2.247 258 Q HA -0.019 4.320 4.340 -0.001 0.000 0.288 258 Q C -1.009 174.753 176.000 -0.397 0.000 1.079 258 Q CA 0.891 56.478 55.803 -0.361 0.000 0.932 258 Q CB -0.066 28.385 28.738 -0.479 0.000 1.133 258 Q HN 0.694 nan 8.270 nan 0.000 0.377 259 Y N 0.207 120.344 120.300 -0.271 0.000 4.784 259 Y HA -0.322 4.228 4.550 -0.001 0.000 0.278 259 Y C -0.847 174.488 175.900 -0.942 0.000 0.980 259 Y CA 0.984 58.694 58.100 -0.650 0.000 1.845 259 Y CB -2.022 35.871 38.460 -0.945 0.000 1.177 259 Y HN 0.537 nan 8.280 nan 0.000 0.460 260 F N -0.827 119.109 119.950 -0.024 0.000 2.588 260 F HA 0.834 5.360 4.527 -0.001 0.000 0.314 260 F C 0.158 175.999 175.800 0.068 0.000 1.069 260 F CA -1.047 56.929 58.000 -0.040 0.000 0.931 260 F CB 2.090 41.031 39.000 -0.098 0.000 1.260 260 F HN -0.043 nan 8.300 nan 0.000 0.465 261 A N 0.530 123.537 122.820 0.312 0.000 2.498 261 A HA 0.844 5.164 4.320 -0.001 0.000 0.298 261 A C -0.810 176.965 177.584 0.319 0.000 1.075 261 A CA -0.714 51.491 52.037 0.279 0.000 0.714 261 A CB 1.505 20.589 19.000 0.140 0.000 1.299 261 A HN 0.785 nan 8.150 nan 0.000 0.407 262 T N -1.100 113.622 114.554 0.279 0.000 2.885 262 T HA 0.871 5.221 4.350 -0.001 0.000 0.285 262 T C -0.349 174.445 174.700 0.156 0.000 1.019 262 T CA -0.080 62.128 62.100 0.179 0.000 1.010 262 T CB 1.670 70.602 68.868 0.107 0.000 1.022 262 T HN 2.170 nan 8.240 nan 0.000 0.466 263 A N 1.700 124.555 122.820 0.059 0.000 2.547 263 A HA 0.641 4.961 4.320 -0.001 0.000 0.297 263 A C -1.895 175.691 177.584 0.004 0.000 1.056 263 A CA -1.186 50.900 52.037 0.083 0.000 0.688 263 A CB 1.045 20.020 19.000 -0.041 0.000 1.282 263 A HN 0.880 nan 8.150 nan 0.000 0.400 264 W N 1.223 122.689 121.300 0.277 0.000 2.433 264 W HA 0.656 5.316 4.660 -0.000 0.000 0.315 264 W C -0.697 175.941 176.519 0.199 0.000 1.087 264 W CA -0.244 57.267 57.345 0.277 0.000 1.205 264 W CB 1.780 31.503 29.460 0.439 0.000 1.288 264 W HN 0.410 nan 8.180 nan 0.000 0.504 265 I N 6.406 127.173 120.570 0.329 0.000 2.448 265 I HA 0.250 4.420 4.170 -0.001 0.000 0.281 265 I C -2.063 173.858 176.117 -0.326 0.000 1.027 265 I CA -2.422 58.916 61.300 0.064 0.000 1.111 265 I CB 1.131 39.163 38.000 0.054 0.000 1.236 265 I HN 0.014 nan 8.210 nan 0.000 0.452 266 P HA 0.139 nan 4.420 nan 0.000 0.275 266 P C -0.940 176.125 177.300 -0.393 0.000 1.228 266 P CA -0.031 62.730 63.100 -0.566 0.000 0.786 266 P CB 0.620 31.882 31.700 -0.730 0.000 0.927 267 H N 2.376 121.468 119.070 0.037 0.000 2.645 267 H HA 0.336 4.892 4.556 -0.001 0.000 0.257 267 H C 0.220 175.585 175.328 0.062 0.000 1.269 267 H CA -0.390 55.696 56.048 0.064 0.000 1.409 267 H CB 0.144 29.953 29.762 0.077 0.000 1.434 267 H HN 0.573 nan 8.280 nan 0.000 0.505 268 N N -0.287 118.499 118.700 0.143 0.000 3.039 268 N HA 0.141 4.881 4.740 -0.001 0.000 0.257 268 N C -0.487 175.075 175.510 0.087 0.000 1.497 268 N CA -0.680 52.433 53.050 0.106 0.000 0.861 268 N CB 1.043 39.582 38.487 0.085 0.000 1.479 268 N HN -0.144 nan 8.380 nan 0.000 0.547 269 D N -1.507 118.935 120.400 0.069 0.000 2.395 269 D HA 0.277 4.917 4.640 -0.001 0.000 0.213 269 D C 0.365 176.694 176.300 0.048 0.000 1.110 269 D CA 0.104 54.140 54.000 0.059 0.000 0.835 269 D CB 0.175 41.006 40.800 0.051 0.000 0.965 269 D HN 0.592 nan 8.370 nan 0.000 0.505 270 G N -0.537 108.289 108.800 0.043 0.000 2.557 270 G HA2 0.361 4.321 3.960 -0.001 0.000 0.302 270 G HA3 0.361 4.321 3.960 -0.001 0.000 0.302 270 G C -0.184 174.729 174.900 0.022 0.000 1.311 270 G CA -0.281 44.837 45.100 0.030 0.000 1.030 270 G HN -0.071 nan 8.290 nan 0.000 0.509 271 T N 2.141 116.699 114.554 0.007 0.000 2.727 271 T HA 0.231 4.581 4.350 -0.001 0.000 0.298 271 T C 0.216 174.879 174.700 -0.062 0.000 0.942 271 T CA -0.408 61.687 62.100 -0.008 0.000 0.997 271 T CB 0.044 68.910 68.868 -0.003 0.000 0.917 271 T HN 0.366 nan 8.240 nan 0.000 0.487 272 N N 3.560 122.183 118.700 -0.128 0.000 2.503 272 N HA 0.110 4.850 4.740 -0.001 0.000 0.267 272 N C -0.030 175.190 175.510 -0.483 0.000 1.214 272 N CA -0.193 52.663 53.050 -0.324 0.000 0.959 272 N CB 0.763 38.928 38.487 -0.538 0.000 1.142 272 N HN 0.610 nan 8.380 nan 0.000 0.455 273 N N 1.312 119.746 118.700 -0.442 0.000 2.392 273 N HA 0.287 5.027 4.740 -0.001 0.000 0.283 273 N C -1.481 173.808 175.510 -0.369 0.000 1.003 273 N CA -0.310 52.555 53.050 -0.307 0.000 0.892 273 N CB 0.683 39.106 38.487 -0.105 0.000 1.193 273 N HN 0.167 nan 8.380 nan 0.000 0.487 274 F N 3.339 123.338 119.950 0.081 0.000 2.480 274 F HA 0.461 4.988 4.527 -0.000 0.000 0.329 274 F C -0.176 175.597 175.800 -0.046 0.000 1.091 274 F CA -0.601 57.396 58.000 -0.005 0.000 0.972 274 F CB 1.030 39.940 39.000 -0.152 0.000 1.150 274 F HN 0.389 nan 8.300 nan 0.000 0.467 275 Y N -1.101 119.227 120.300 0.047 0.000 2.638 275 Y HA 0.789 5.338 4.550 -0.000 0.000 0.335 275 Y C -0.871 174.967 175.900 -0.104 0.000 1.155 275 Y CA -1.528 56.524 58.100 -0.080 0.000 1.046 275 Y CB 1.181 39.598 38.460 -0.071 0.000 1.303 275 Y HN 0.605 nan 8.280 nan 0.000 0.460 276 T N -0.314 114.179 114.554 -0.102 0.000 2.930 276 T HA 0.975 5.325 4.350 -0.001 0.000 0.290 276 T C -0.742 174.045 174.700 0.144 0.000 1.052 276 T CA -0.387 61.655 62.100 -0.096 0.000 1.017 276 T CB 1.702 70.410 68.868 -0.266 0.000 1.137 276 T HN 1.631 nan 8.240 nan 0.000 0.511 277 A N 1.431 124.326 122.820 0.125 0.000 2.549 277 A HA 0.693 5.013 4.320 -0.001 0.000 0.297 277 A C -0.964 176.649 177.584 0.049 0.000 1.061 277 A CA -0.922 51.176 52.037 0.102 0.000 0.690 277 A CB 1.571 20.646 19.000 0.125 0.000 1.287 277 A HN 0.800 nan 8.150 nan 0.000 0.402 278 N N 2.176 120.895 118.700 0.032 0.000 2.437 278 N HA 0.295 5.035 4.740 -0.001 0.000 0.243 278 N C 0.132 175.639 175.510 -0.006 0.000 1.041 278 N CA -0.355 52.699 53.050 0.007 0.000 0.940 278 N CB 0.502 38.999 38.487 0.017 0.000 1.133 278 N HN 0.594 nan 8.380 nan 0.000 0.506 279 L N 2.339 123.550 121.223 -0.020 0.000 2.591 279 L HA 0.293 4.633 4.340 -0.001 0.000 0.228 279 L C 1.182 178.036 176.870 -0.027 0.000 1.133 279 L CA 0.049 54.875 54.840 -0.023 0.000 0.880 279 L CB -0.815 41.230 42.059 -0.023 0.000 1.033 279 L HN 0.744 nan 8.230 nan 0.000 0.450 280 G N 0.148 108.932 108.800 -0.026 0.000 2.707 280 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.686 280 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.686 280 G C 0.057 174.940 174.900 -0.028 0.000 1.315 280 G CA -0.307 44.779 45.100 -0.023 0.000 0.832 280 G HN 0.450 nan 8.290 nan 0.000 0.573 281 N N -0.859 117.828 118.700 -0.021 0.000 2.721 281 N HA -0.040 4.700 4.740 -0.001 0.000 0.249 281 N C 1.514 177.007 175.510 -0.027 0.000 1.072 281 N CA 2.009 55.047 53.050 -0.019 0.000 0.710 281 N CB -0.823 37.653 38.487 -0.018 0.000 0.993 281 N HN 2.550 nan 8.380 nan 0.000 0.547 282 G N -0.825 107.956 108.800 -0.031 0.000 2.160 282 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.251 282 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.251 282 G C 0.049 174.896 174.900 -0.087 0.000 1.008 282 G CA 0.450 45.524 45.100 -0.043 0.000 0.724 282 G HN 0.529 nan 8.290 nan 0.000 0.514 283 I N 0.906 121.418 120.570 -0.096 0.000 2.354 283 I HA 0.635 4.805 4.170 -0.001 0.000 0.292 283 I C 0.648 176.670 176.117 -0.159 0.000 0.989 283 I CA -0.522 60.694 61.300 -0.140 0.000 1.188 283 I CB 1.744 39.684 38.000 -0.100 0.000 1.342 283 I HN 0.255 nan 8.210 nan 0.000 0.457 284 A N 5.166 127.820 122.820 -0.276 0.000 2.306 284 A HA 0.952 5.272 4.320 -0.001 0.000 0.330 284 A C -0.461 177.031 177.584 -0.154 0.000 1.146 284 A CA -0.442 51.439 52.037 -0.259 0.000 0.827 284 A CB 1.339 20.009 19.000 -0.551 0.000 1.178 284 A HN 0.817 nan 8.150 nan 0.000 0.490 285 A N 0.739 123.536 122.820 -0.037 0.000 2.515 285 A HA 0.769 5.088 4.320 -0.001 0.000 0.298 285 A C -1.014 176.587 177.584 0.029 0.000 1.059 285 A CA -0.361 51.699 52.037 0.038 0.000 0.698 285 A CB 1.061 20.116 19.000 0.093 0.000 1.289 285 A HN 1.294 nan 8.150 nan 0.000 0.404 286 I N 0.675 121.262 120.570 0.028 0.000 2.730 286 I HA 0.801 4.971 4.170 -0.001 0.000 0.298 286 I C 0.069 176.067 176.117 -0.197 0.000 1.089 286 I CA -0.176 61.050 61.300 -0.123 0.000 1.041 286 I CB 2.299 40.326 38.000 0.045 0.000 1.235 286 I HN 1.002 nan 8.210 nan 0.000 0.423 287 G N 4.496 112.898 108.800 -0.664 0.000 2.600 287 G HA2 0.473 4.433 3.960 -0.001 0.000 0.293 287 G HA3 0.473 4.433 3.960 -0.001 0.000 0.293 287 G C -2.256 172.547 174.900 -0.162 0.000 1.408 287 G CA -0.556 44.314 45.100 -0.383 0.000 0.782 287 G HN 0.706 nan 8.290 nan 0.000 0.482 288 Y N -0.668 119.717 120.300 0.142 0.000 2.536 288 Y HA 0.858 5.407 4.550 -0.001 0.000 0.347 288 Y C -0.684 175.336 175.900 0.200 0.000 1.000 288 Y CA -1.377 56.827 58.100 0.173 0.000 1.051 288 Y CB 2.067 40.647 38.460 0.200 0.000 1.259 288 Y HN 0.383 nan 8.280 nan 0.000 0.468 289 K N 3.009 123.429 120.400 0.034 0.000 2.463 289 K HA 0.409 4.729 4.320 -0.001 0.000 0.255 289 K C -0.814 175.817 176.600 0.052 0.000 0.942 289 K CA -0.845 55.395 56.287 -0.079 0.000 0.814 289 K CB 2.120 34.568 32.500 -0.085 0.000 1.122 289 K HN 0.949 nan 8.250 nan 0.000 0.425 290 S N 1.708 117.484 115.700 0.126 0.000 2.600 290 S HA 0.041 4.510 4.470 -0.001 0.000 0.265 290 S C 0.226 174.839 174.600 0.022 0.000 1.325 290 S CA -0.688 57.589 58.200 0.128 0.000 1.002 290 S CB 1.047 64.359 63.200 0.186 0.000 0.921 290 S HN 0.632 nan 8.310 nan 0.000 0.554 291 Q N 1.788 121.593 119.800 0.008 0.000 2.300 291 Q HA 0.185 4.525 4.340 -0.001 0.000 0.280 291 Q C -2.132 173.870 176.000 0.004 0.000 1.033 291 Q CA -1.624 54.176 55.803 -0.005 0.000 0.903 291 Q CB 0.309 29.046 28.738 -0.002 0.000 1.195 291 Q HN 0.493 nan 8.270 nan 0.000 0.386 292 P HA -0.027 nan 4.420 nan 0.000 0.268 292 P C -0.798 176.506 177.300 0.007 0.000 1.205 292 P CA -0.015 63.084 63.100 -0.003 0.000 0.771 292 P CB 0.763 32.456 31.700 -0.012 0.000 0.858 293 V N 0.968 120.890 119.914 0.013 0.000 2.881 293 V HA 0.567 4.687 4.120 -0.001 0.000 0.316 293 V C -0.360 175.744 176.094 0.018 0.000 1.070 293 V CA -1.177 61.134 62.300 0.018 0.000 0.976 293 V CB 1.681 33.520 31.823 0.026 0.000 1.038 293 V HN 0.269 nan 8.190 nan 0.000 0.446 294 L N 2.898 124.131 121.223 0.016 0.000 2.282 294 L HA 0.573 4.913 4.340 -0.001 0.000 0.288 294 L C -0.621 176.257 176.870 0.014 0.000 1.033 294 L CA -0.755 54.093 54.840 0.015 0.000 0.807 294 L CB 1.794 43.859 42.059 0.010 0.000 1.209 294 L HN 0.535 nan 8.230 nan 0.000 0.423 295 V N 3.630 123.552 119.914 0.014 0.000 2.333 295 V HA 0.217 4.337 4.120 -0.001 0.000 0.274 295 V C 0.259 176.352 176.094 -0.002 0.000 1.028 295 V CA -0.829 61.473 62.300 0.004 0.000 0.851 295 V CB 1.125 32.944 31.823 -0.005 0.000 1.000 295 V HN 0.669 nan 8.190 nan 0.000 0.456 296 Q N 5.157 124.956 119.800 -0.003 0.000 2.417 296 Q HA 0.276 4.615 4.340 -0.001 0.000 0.241 296 Q C -2.339 173.655 176.000 -0.010 0.000 1.008 296 Q CA -2.082 53.718 55.803 -0.004 0.000 0.901 296 Q CB 0.337 29.074 28.738 -0.002 0.000 1.259 296 Q HN 0.404 nan 8.270 nan 0.000 0.489 297 P HA -0.070 nan 4.420 nan 0.000 0.261 297 P C 0.597 177.888 177.300 -0.016 0.000 1.173 297 P CA 1.480 64.572 63.100 -0.013 0.000 0.760 297 P CB 0.187 31.883 31.700 -0.008 0.000 0.783 298 G N 1.815 110.602 108.800 -0.022 0.000 2.205 298 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.261 298 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.261 298 G C 0.134 175.019 174.900 -0.024 0.000 0.980 298 G CA -0.145 44.942 45.100 -0.022 0.000 0.632 298 G HN 0.583 nan 8.290 nan 0.000 0.533 299 Q N 0.239 120.025 119.800 -0.024 0.000 2.212 299 Q HA 0.610 4.950 4.340 -0.001 0.000 0.238 299 Q C -0.464 175.517 176.000 -0.030 0.000 0.955 299 Q CA -0.076 55.715 55.803 -0.020 0.000 0.906 299 Q CB 1.300 30.031 28.738 -0.011 0.000 1.215 299 Q HN 0.220 nan 8.270 nan 0.000 0.478 300 T N 0.344 114.885 114.554 -0.022 0.000 2.855 300 T HA 0.627 4.977 4.350 -0.001 0.000 0.281 300 T C -0.327 174.370 174.700 -0.006 0.000 1.007 300 T CA -0.708 61.377 62.100 -0.024 0.000 1.009 300 T CB 1.495 70.353 68.868 -0.017 0.000 0.983 300 T HN 0.698 nan 8.240 nan 0.000 0.455 301 G N 0.417 109.217 108.800 -0.001 0.000 2.498 301 G HA2 0.799 4.759 3.960 -0.001 0.000 0.312 301 G HA3 0.799 4.759 3.960 -0.001 0.000 0.312 301 G C -1.208 173.722 174.900 0.049 0.000 1.230 301 G CA -0.734 44.380 45.100 0.023 0.000 0.968 301 G HN 0.968 nan 8.290 nan 0.000 0.481 305 S N -0.916 114.956 115.700 0.287 0.000 2.588 305 S HA 0.827 5.296 4.470 -0.001 0.000 0.269 305 S C -1.474 173.305 174.600 0.299 0.000 1.157 305 S CA -0.614 57.699 58.200 0.188 0.000 0.824 305 S CB 1.986 65.366 63.200 0.300 0.000 1.126 305 S HN 0.302 nan 8.310 nan 0.000 0.464 306 T N 1.769 116.468 114.554 0.242 0.000 2.861 306 T HA 0.613 4.962 4.350 -0.001 0.000 0.287 306 T C -1.337 173.480 174.700 0.194 0.000 1.003 306 T CA -0.475 61.796 62.100 0.285 0.000 0.977 306 T CB 1.290 70.384 68.868 0.377 0.000 0.996 306 T HN 0.732 nan 8.240 nan 0.000 0.448 307 L N 3.652 124.849 121.223 -0.043 0.000 2.265 307 L HA 0.526 4.865 4.340 -0.001 0.000 0.289 307 L C -0.812 175.972 176.870 -0.143 0.000 1.033 307 L CA -0.602 53.979 54.840 -0.433 0.000 0.814 307 L CB 0.607 42.187 42.059 -0.799 0.000 1.203 307 L HN 0.716 nan 8.230 nan 0.000 0.423 308 W N 7.054 128.220 121.300 -0.225 0.000 2.322 308 W HA 0.533 5.192 4.660 -0.001 0.000 0.307 308 W C -1.343 175.095 176.519 -0.134 0.000 1.220 308 W CA -0.691 56.579 57.345 -0.125 0.000 1.210 308 W CB 1.744 31.126 29.460 -0.130 0.000 1.223 308 W HN 0.403 nan 8.180 nan 0.000 0.511 309 V N 8.011 127.605 119.914 -0.533 0.000 2.516 309 V HA 0.714 4.834 4.120 -0.001 0.000 0.271 309 V C -0.177 175.708 176.094 -0.348 0.000 0.992 309 V CA 0.593 62.717 62.300 -0.294 0.000 0.857 309 V CB 0.562 32.248 31.823 -0.228 0.000 1.047 309 V HN 0.893 nan 8.190 nan 0.000 0.455 310 G N 6.791 115.451 108.800 -0.234 0.000 2.351 310 G HA2 0.322 4.282 3.960 -0.001 0.000 0.279 310 G HA3 0.322 4.282 3.960 -0.001 0.000 0.279 310 G C -3.545 171.391 174.900 0.061 0.000 1.297 310 G CA 0.056 44.956 45.100 -0.333 0.000 0.886 310 G HN 0.566 nan 8.290 nan 0.000 0.493 311 P HA 0.308 nan 4.420 nan 0.000 0.293 311 P C -0.641 176.705 177.300 0.076 0.000 1.304 311 P CA -0.309 62.666 63.100 -0.208 0.000 0.767 311 P CB 0.886 32.269 31.700 -0.528 0.000 1.247 312 E N 0.237 120.413 120.200 -0.040 0.000 2.299 312 E HA 0.244 4.594 4.350 -0.001 0.000 0.272 312 E C -0.740 175.902 176.600 0.070 0.000 1.043 312 E CA -0.173 56.211 56.400 -0.027 0.000 0.895 312 E CB -0.288 29.359 29.700 -0.089 0.000 1.011 312 E HN 0.270 nan 8.360 nan 0.000 0.432 313 I N 5.587 126.239 120.570 0.138 0.000 2.495 313 I HA 0.031 4.200 4.170 -0.001 0.000 0.277 313 I C 0.814 176.952 176.117 0.035 0.000 1.045 313 I CA -0.574 60.831 61.300 0.175 0.000 1.135 313 I CB 1.474 39.713 38.000 0.398 0.000 1.241 313 I HN 0.628 nan 8.210 nan 0.000 0.469 314 Q N 3.796 123.589 119.800 -0.012 0.000 2.045 314 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 314 Q C 1.235 177.208 176.000 -0.044 0.000 0.991 314 Q CA 2.349 58.116 55.803 -0.060 0.000 0.851 314 Q CB 0.149 28.863 28.738 -0.040 0.000 0.911 314 Q HN 0.600 nan 8.270 nan 0.000 0.418 315 D N 0.132 120.537 120.400 0.007 0.000 2.097 315 D HA -0.105 4.535 4.640 -0.001 0.000 0.195 315 D C 0.431 176.752 176.300 0.036 0.000 0.989 315 D CA 1.004 55.016 54.000 0.019 0.000 0.827 315 D CB -0.142 40.680 40.800 0.036 0.000 0.966 315 D HN 0.200 nan 8.370 nan 0.000 0.456 319 A N 0.253 123.064 122.820 -0.014 0.000 2.014 319 A HA 0.297 4.617 4.320 -0.001 0.000 0.218 319 A C 1.949 179.551 177.584 0.029 0.000 1.163 319 A CA 1.931 53.974 52.037 0.010 0.000 0.652 319 A CB -0.557 18.457 19.000 0.023 0.000 0.808 319 A HN 0.756 nan 8.150 nan 0.000 0.449 320 V N -1.010 118.932 119.914 0.047 0.000 2.283 320 V HA 0.258 4.378 4.120 -0.001 0.000 0.243 320 V C 1.177 177.362 176.094 0.150 0.000 1.039 320 V CA 1.506 63.878 62.300 0.119 0.000 1.016 320 V CB -0.846 31.070 31.823 0.155 0.000 0.650 320 V HN 0.738 nan 8.190 nan 0.000 0.449 321 A N -1.092 121.765 122.820 0.061 0.000 2.577 321 A HA 0.681 5.001 4.320 -0.001 0.000 0.297 321 A C -3.144 174.479 177.584 0.066 0.000 1.060 321 A CA -1.186 50.927 52.037 0.127 0.000 0.697 321 A CB 0.911 20.056 19.000 0.241 0.000 1.281 321 A HN 0.145 nan 8.150 nan 0.000 0.402 322 P HA 0.320 nan 4.420 nan 0.000 0.261 322 P C -0.195 177.115 177.300 0.016 0.000 1.183 322 P CA 1.223 64.227 63.100 -0.160 0.000 0.761 322 P CB -0.178 31.400 31.700 -0.203 0.000 0.785 323 H N -0.740 118.441 119.070 0.185 0.000 3.415 323 H HA -0.182 4.374 4.556 -0.001 0.000 0.213 323 H C 1.017 176.521 175.328 0.293 0.000 1.091 323 H CA 0.334 56.522 56.048 0.233 0.000 1.182 323 H CB -1.886 28.034 29.762 0.263 0.000 1.160 323 H HN 0.267 nan 8.280 nan 0.000 0.319 324 L N 2.253 123.505 121.223 0.048 0.000 2.127 324 L HA -0.137 4.203 4.340 -0.001 0.000 0.211 324 L C 2.334 178.946 176.870 -0.430 0.000 1.089 324 L CA 2.509 57.000 54.840 -0.583 0.000 0.757 324 L CB -0.482 41.130 42.059 -0.745 0.000 0.899 324 L HN 0.545 nan 8.230 nan 0.000 0.434 325 D N -0.747 119.494 120.400 -0.264 0.000 2.311 325 D HA -0.265 4.375 4.640 -0.001 0.000 0.212 325 D C 1.922 178.127 176.300 -0.158 0.000 0.972 325 D CA 1.226 55.090 54.000 -0.228 0.000 0.887 325 D CB -0.525 40.180 40.800 -0.158 0.000 0.915 325 D HN 0.492 nan 8.370 nan 0.000 0.497 326 L N 1.085 122.254 121.223 -0.089 0.000 2.456 326 L HA -0.074 4.266 4.340 -0.001 0.000 0.224 326 L C 2.601 179.383 176.870 -0.146 0.000 1.148 326 L CA 1.322 56.039 54.840 -0.204 0.000 0.825 326 L CB -0.785 41.047 42.059 -0.378 0.000 0.937 326 L HN 0.180 nan 8.230 nan 0.000 0.450 327 T N -4.023 110.528 114.554 -0.006 0.000 2.962 327 T HA -0.044 4.306 4.350 -0.001 0.000 0.270 327 T C 1.485 176.205 174.700 0.034 0.000 1.088 327 T CA 1.059 63.216 62.100 0.095 0.000 1.127 327 T CB 0.069 68.897 68.868 -0.067 0.000 0.883 327 T HN 0.168 nan 8.240 nan 0.000 0.493 328 V N -0.521 119.358 119.914 -0.058 0.000 3.102 328 V HA 0.357 4.476 4.120 -0.001 0.000 0.225 328 V C 0.085 176.134 176.094 -0.077 0.000 1.301 328 V CA 0.399 62.663 62.300 -0.061 0.000 1.308 328 V CB 0.573 32.345 31.823 -0.086 0.000 1.129 328 V HN 0.562 nan 8.190 nan 0.000 0.502 329 D N 0.000 120.338 120.400 -0.103 0.000 6.856 329 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 329 D CA 0.000 53.929 54.000 -0.119 0.000 0.868 329 D CB 0.000 40.726 40.800 -0.124 0.000 0.688 329 D HN 0.000 nan 8.370 nan 0.000 0.683