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 3ksd_1_O DATA FIRST_RESID 2 DATA SEQUENCE AVKVAINGFG RIGRLAFRRI QEVEGLEVVA VNDLTDDDML AHLLKYDTMQ DATA SEQUENCE GRFTGEVEVV DGGFRVNGKE VKSFSEPDAS KLPWKDLNID VVLECTGFYT DATA SEQUENCE DKDKAQAHIE AGAKKVLISA PATGDLKTIV FNTNHQELDG SETVVSGASS DATA SEQUENCE TTNSLAPVAK VLNDDFGLVE GLMTTINAYT GDQNTQDAPH RKGDKRRARA DATA SEQUENCE AAENIIPNST GAAKAIGKVI PEIDGKLDGG AQRVPVATGS LTELTVVLEK DATA SEQUENCE QDVTVEQVNE AMKNASNESF GYTEDEIVSS DVVGMTYGSL FDATQTRVMS DATA SEQUENCE VGDXQLVKVA AWYDNEMSYT AQLVRTLAYL AEL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.553 177.584 -0.052 0.000 1.274 2 A CA 0.000 52.009 52.037 -0.046 0.000 0.836 2 A CB 0.000 18.972 19.000 -0.046 0.000 0.831 3 V N 3.189 123.068 119.914 -0.059 0.000 2.458 3 V HA 0.062 4.182 4.120 0.001 0.000 0.287 3 V C 0.591 176.636 176.094 -0.082 0.000 1.009 3 V CA 0.636 62.895 62.300 -0.068 0.000 1.091 3 V CB 0.258 32.039 31.823 -0.070 0.000 0.960 3 V HN 0.707 nan 8.190 nan 0.000 0.476 4 K N 4.551 124.900 120.400 -0.086 0.000 2.267 4 K HA 0.490 4.811 4.320 0.001 0.000 0.282 4 K C -0.645 175.869 176.600 -0.142 0.000 1.078 4 K CA -0.215 56.012 56.287 -0.100 0.000 0.903 4 K CB 1.290 33.740 32.500 -0.083 0.000 1.111 4 K HN 0.487 nan 8.250 nan 0.000 0.475 5 V N 2.218 122.043 119.914 -0.148 0.000 2.547 5 V HA 0.654 4.774 4.120 0.001 0.000 0.299 5 V C -0.252 175.708 176.094 -0.222 0.000 1.040 5 V CA -0.891 61.302 62.300 -0.179 0.000 0.913 5 V CB 1.678 33.422 31.823 -0.132 0.000 0.992 5 V HN 0.841 nan 8.190 nan 0.000 0.449 6 A N 5.015 127.627 122.820 -0.347 0.000 2.365 6 A HA 0.868 5.189 4.320 0.001 0.000 0.318 6 A C -0.840 176.611 177.584 -0.222 0.000 1.091 6 A CA -0.583 51.213 52.037 -0.402 0.000 0.763 6 A CB 0.938 19.305 19.000 -1.056 0.000 1.248 6 A HN 0.746 nan 8.150 nan 0.000 0.442 7 I N 2.318 122.886 120.570 -0.003 0.000 2.328 7 I HA 0.196 4.367 4.170 0.001 0.000 0.287 7 I C -0.300 175.950 176.117 0.221 0.000 1.012 7 I CA -0.539 60.845 61.300 0.140 0.000 1.195 7 I CB 1.433 39.630 38.000 0.327 0.000 1.350 7 I HN 0.628 nan 8.210 nan 0.000 0.464 8 N N 5.067 123.884 118.700 0.195 0.000 2.439 8 N HA 0.515 5.255 4.740 0.001 0.000 0.249 8 N C -0.110 175.580 175.510 0.300 0.000 1.003 8 N CA 0.302 53.531 53.050 0.299 0.000 0.942 8 N CB 1.066 39.749 38.487 0.326 0.000 1.115 8 N HN 0.833 nan 8.380 nan 0.000 0.505 9 G N 3.038 112.035 108.800 0.330 0.000 3.081 9 G HA2 -0.209 3.751 3.960 0.001 0.000 0.603 9 G HA3 -0.209 3.751 3.960 0.001 0.000 0.603 9 G C -0.667 174.446 174.900 0.354 0.000 1.106 9 G CA -0.778 44.514 45.100 0.321 0.000 1.001 9 G HN 0.496 nan 8.290 nan 0.000 0.445 10 F N 3.703 123.743 119.950 0.149 0.000 2.752 10 F HA 0.527 5.055 4.527 0.000 0.000 0.332 10 F C 1.187 177.036 175.800 0.082 0.000 1.188 10 F CA -0.084 57.982 58.000 0.110 0.000 1.296 10 F CB -0.078 38.975 39.000 0.089 0.000 1.526 10 F HN 0.606 nan 8.300 nan 0.000 0.576 11 G N 1.089 109.929 108.800 0.067 0.000 2.695 11 G HA2 0.154 4.115 3.960 0.001 0.000 0.213 11 G HA3 0.154 4.115 3.960 0.001 0.000 0.213 11 G C 1.076 175.937 174.900 -0.064 0.000 1.406 11 G CA -0.378 44.734 45.100 0.020 0.000 1.049 11 G HN 0.122 nan 8.290 nan 0.000 0.573 12 R N -0.712 119.779 120.500 -0.014 0.000 2.083 12 R HA -0.063 4.278 4.340 0.001 0.000 0.237 12 R C 2.381 178.675 176.300 -0.009 0.000 1.137 12 R CA 0.940 57.026 56.100 -0.023 0.000 0.951 12 R CB -0.908 29.394 30.300 0.003 0.000 0.851 12 R HN 0.388 nan 8.270 nan 0.000 0.434 13 I N -0.234 120.360 120.570 0.041 0.000 2.333 13 I HA -0.036 4.135 4.170 0.001 0.000 0.246 13 I C 2.419 178.581 176.117 0.075 0.000 1.106 13 I CA 1.171 62.528 61.300 0.095 0.000 1.411 13 I CB -1.872 36.229 38.000 0.169 0.000 1.082 13 I HN 0.183 nan 8.210 nan 0.000 0.420 14 G N 1.387 110.225 108.800 0.063 0.000 2.491 14 G HA2 -0.260 3.700 3.960 0.001 0.000 0.218 14 G HA3 -0.260 3.700 3.960 0.001 0.000 0.218 14 G C 1.885 176.753 174.900 -0.053 0.000 1.180 14 G CA 0.535 45.689 45.100 0.090 0.000 0.774 14 G HN 0.313 nan 8.290 nan 0.000 0.562 15 R N -0.280 119.991 120.500 -0.382 0.000 2.090 15 R HA 0.154 4.494 4.340 0.001 0.000 0.228 15 R C 2.659 178.864 176.300 -0.158 0.000 1.110 15 R CA 0.649 56.367 56.100 -0.636 0.000 0.973 15 R CB -0.426 29.412 30.300 -0.771 0.000 0.869 15 R HN 0.337 nan 8.270 nan 0.000 0.440 16 L N 0.145 121.328 121.223 -0.067 0.000 2.156 16 L HA -0.054 4.287 4.340 0.001 0.000 0.208 16 L C 2.638 179.550 176.870 0.070 0.000 1.095 16 L CA 0.873 55.726 54.840 0.022 0.000 0.770 16 L CB -0.544 41.532 42.059 0.027 0.000 0.914 16 L HN 0.207 nan 8.230 nan 0.000 0.439 17 A N 0.009 122.876 122.820 0.078 0.000 1.933 17 A HA -0.263 4.058 4.320 0.001 0.000 0.218 17 A C 2.165 179.816 177.584 0.112 0.000 1.175 17 A CA 1.309 53.392 52.037 0.076 0.000 0.628 17 A CB -0.771 18.276 19.000 0.077 0.000 0.814 17 A HN 0.383 nan 8.150 nan 0.000 0.444 18 F N 0.614 120.595 119.950 0.052 0.000 2.046 18 F HA -0.246 4.282 4.527 0.000 0.000 0.297 18 F C 2.513 178.362 175.800 0.082 0.000 1.123 18 F CA 2.193 60.256 58.000 0.106 0.000 1.199 18 F CB -0.200 38.939 39.000 0.232 0.000 0.972 18 F HN 0.114 nan 8.300 nan 0.000 0.474 19 R N -0.330 120.390 120.500 0.366 0.000 2.096 19 R HA -0.251 4.089 4.340 0.001 0.000 0.240 19 R C 2.320 178.720 176.300 0.166 0.000 1.139 19 R CA 1.865 58.170 56.100 0.341 0.000 0.952 19 R CB -0.518 29.957 30.300 0.293 0.000 0.854 19 R HN 0.158 nan 8.270 nan 0.000 0.436 20 R N 1.205 121.754 120.500 0.081 0.000 2.081 20 R HA -0.050 4.290 4.340 0.001 0.000 0.235 20 R C 1.989 178.268 176.300 -0.034 0.000 1.131 20 R CA 1.451 57.559 56.100 0.014 0.000 0.960 20 R CB -0.568 29.727 30.300 -0.009 0.000 0.856 20 R HN 0.222 nan 8.270 nan 0.000 0.436 21 I N 0.862 121.387 120.570 -0.075 0.000 2.454 21 I HA -0.283 3.887 4.170 0.001 0.000 0.254 21 I C 1.785 177.813 176.117 -0.147 0.000 1.156 21 I CA 0.940 62.158 61.300 -0.137 0.000 1.433 21 I CB -0.226 37.657 38.000 -0.195 0.000 1.082 21 I HN 0.221 nan 8.210 nan 0.000 0.432 22 Q N 0.533 120.259 119.800 -0.124 0.000 2.170 22 Q HA -0.190 4.151 4.340 0.001 0.000 0.203 22 Q C 1.705 177.689 176.000 -0.027 0.000 0.976 22 Q CA 1.337 57.110 55.803 -0.049 0.000 0.858 22 Q CB -0.329 28.479 28.738 0.115 0.000 0.907 22 Q HN 0.594 nan 8.270 nan 0.000 0.433 23 E N -0.017 120.168 120.200 -0.025 0.000 2.489 23 E HA 0.060 4.410 4.350 0.001 0.000 0.193 23 E C -0.414 176.156 176.600 -0.049 0.000 1.057 23 E CA -0.072 56.308 56.400 -0.033 0.000 0.866 23 E CB 0.741 30.422 29.700 -0.031 0.000 0.916 23 E HN -0.056 nan 8.360 nan 0.000 0.500 24 V N 2.335 122.213 119.914 -0.061 0.000 2.304 24 V HA 0.088 4.209 4.120 0.001 0.000 0.278 24 V C 0.118 176.172 176.094 -0.066 0.000 1.018 24 V CA -0.639 61.620 62.300 -0.068 0.000 0.814 24 V CB 1.331 33.103 31.823 -0.085 0.000 1.021 24 V HN 0.091 nan 8.190 nan 0.000 0.440 25 E N 2.589 122.757 120.200 -0.053 0.000 2.467 25 E HA 0.175 4.525 4.350 0.001 0.000 0.264 25 E C 1.387 177.956 176.600 -0.052 0.000 1.020 25 E CA 1.284 57.655 56.400 -0.048 0.000 0.945 25 E CB 0.764 30.442 29.700 -0.037 0.000 0.942 25 E HN 1.041 nan 8.360 nan 0.000 0.449 26 G N 2.422 111.192 108.800 -0.051 0.000 2.212 26 G HA2 -0.280 3.681 3.960 0.001 0.000 0.266 26 G HA3 -0.280 3.681 3.960 0.001 0.000 0.266 26 G C -0.121 174.741 174.900 -0.063 0.000 0.978 26 G CA 0.242 45.311 45.100 -0.051 0.000 0.632 26 G HN 0.335 nan 8.290 nan 0.000 0.537 27 L N 1.111 122.289 121.223 -0.075 0.000 2.307 27 L HA 0.709 5.049 4.340 0.001 0.000 0.284 27 L C -0.311 176.494 176.870 -0.109 0.000 1.023 27 L CA -0.722 54.063 54.840 -0.091 0.000 0.810 27 L CB 1.751 43.751 42.059 -0.098 0.000 1.231 27 L HN 0.111 nan 8.230 nan 0.000 0.423 28 E N 3.045 123.177 120.200 -0.112 0.000 2.246 28 E HA 0.354 4.705 4.350 0.001 0.000 0.266 28 E C -1.260 175.258 176.600 -0.137 0.000 0.880 28 E CA -0.604 55.719 56.400 -0.128 0.000 0.762 28 E CB 2.630 32.275 29.700 -0.093 0.000 1.180 28 E HN 0.144 nan 8.360 nan 0.000 0.416 29 V N 3.594 123.398 119.914 -0.183 0.000 2.408 29 V HA 0.038 4.159 4.120 0.001 0.000 0.267 29 V C 1.401 177.462 176.094 -0.055 0.000 1.047 29 V CA -0.100 62.131 62.300 -0.114 0.000 0.937 29 V CB 0.810 32.576 31.823 -0.095 0.000 0.999 29 V HN 0.624 nan 8.190 nan 0.000 0.472 30 V N 2.067 121.949 119.914 -0.053 0.000 3.431 30 V HA 0.713 4.834 4.120 0.001 0.000 0.253 30 V C 0.676 176.770 176.094 0.000 0.000 1.184 30 V CA 0.791 63.070 62.300 -0.035 0.000 1.104 30 V CB 0.121 31.925 31.823 -0.032 0.000 0.799 30 V HN 0.858 nan 8.190 nan 0.000 0.462 31 A N -0.792 122.042 122.820 0.023 0.000 2.606 31 A HA 0.839 5.159 4.320 0.001 0.000 0.293 31 A C -1.371 176.295 177.584 0.138 0.000 1.082 31 A CA -0.428 51.694 52.037 0.142 0.000 0.685 31 A CB 2.320 21.583 19.000 0.438 0.000 1.284 31 A HN 0.459 nan 8.150 nan 0.000 0.408 32 V N 1.367 121.392 119.914 0.184 0.000 2.808 32 V HA 0.576 4.697 4.120 0.001 0.000 0.308 32 V C -1.103 175.155 176.094 0.272 0.000 1.099 32 V CA -0.595 61.773 62.300 0.114 0.000 0.920 32 V CB 2.297 33.952 31.823 -0.280 0.000 1.014 32 V HN 0.990 nan 8.190 nan 0.000 0.425 33 N N 3.575 122.473 118.700 0.330 0.000 2.296 33 N HA 0.583 5.324 4.740 0.001 0.000 0.294 33 N C -1.026 174.643 175.510 0.264 0.000 1.033 33 N CA -0.340 52.914 53.050 0.341 0.000 0.839 33 N CB 2.021 40.748 38.487 0.401 0.000 1.395 33 N HN 0.813 nan 8.380 nan 0.000 0.479 34 D N 1.873 122.398 120.400 0.209 0.000 3.344 34 D HA 0.366 5.007 4.640 0.001 0.000 0.308 34 D C -0.757 175.628 176.300 0.142 0.000 1.356 34 D CA -0.240 53.877 54.000 0.196 0.000 0.998 34 D CB 0.810 41.736 40.800 0.211 0.000 1.370 34 D HN 0.423 nan 8.370 nan 0.000 0.610 35 L N 0.997 122.291 121.223 0.119 0.000 3.255 35 L HA 0.322 4.662 4.340 0.001 0.000 0.293 35 L C 0.233 177.140 176.870 0.062 0.000 1.302 35 L CA 0.002 54.889 54.840 0.078 0.000 0.977 35 L CB 1.303 43.399 42.059 0.062 0.000 1.390 35 L HN 0.177 nan 8.230 nan 0.000 0.588 36 T N -1.477 113.116 114.554 0.065 0.000 2.731 36 T HA 0.315 4.665 4.350 0.001 0.000 0.300 36 T C -1.784 172.937 174.700 0.036 0.000 1.283 36 T CA -0.559 61.569 62.100 0.048 0.000 1.005 36 T CB 1.741 70.644 68.868 0.058 0.000 1.420 36 T HN 0.285 nan 8.240 nan 0.000 0.503 37 D N 0.437 120.850 120.400 0.021 0.000 2.348 37 D HA 0.259 4.899 4.640 0.001 0.000 0.249 37 D C 0.673 176.977 176.300 0.007 0.000 1.110 37 D CA -0.348 53.658 54.000 0.011 0.000 0.967 37 D CB 0.429 41.231 40.800 0.003 0.000 1.139 37 D HN 0.491 nan 8.370 nan 0.000 0.466 38 D N -0.017 120.388 120.400 0.008 0.000 2.182 38 D HA -0.185 4.456 4.640 0.001 0.000 0.201 38 D C 1.133 177.418 176.300 -0.026 0.000 0.986 38 D CA 1.147 55.160 54.000 0.023 0.000 0.847 38 D CB -0.077 40.758 40.800 0.059 0.000 0.942 38 D HN 0.538 nan 8.370 nan 0.000 0.467 39 D N 0.090 120.483 120.400 -0.012 0.000 2.097 39 D HA -0.135 4.505 4.640 0.001 0.000 0.197 39 D C 1.979 178.274 176.300 -0.009 0.000 0.984 39 D CA 0.656 54.650 54.000 -0.010 0.000 0.826 39 D CB -0.066 40.730 40.800 -0.007 0.000 0.973 39 D HN -0.003 nan 8.370 nan 0.000 0.460 40 M N -0.305 119.290 119.600 -0.008 0.000 2.132 40 M HA -0.005 4.475 4.480 0.001 0.000 0.263 40 M C 1.779 178.093 176.300 0.023 0.000 1.065 40 M CA 1.348 56.656 55.300 0.014 0.000 1.122 40 M CB -0.264 32.346 32.600 0.016 0.000 1.365 40 M HN 0.086 nan 8.290 nan 0.000 0.411 41 L N -0.590 120.611 121.223 -0.036 0.000 2.056 41 L HA -0.087 4.254 4.340 0.001 0.000 0.207 41 L C 2.584 179.275 176.870 -0.299 0.000 1.078 41 L CA 1.028 55.831 54.840 -0.060 0.000 0.749 41 L CB -1.235 40.742 42.059 -0.136 0.000 0.901 41 L HN 0.421 nan 8.230 nan 0.000 0.433 42 A N -0.332 122.186 122.820 -0.503 0.000 1.877 42 A HA -0.313 4.007 4.320 0.001 0.000 0.216 42 A C 2.109 179.540 177.584 -0.255 0.000 1.186 42 A CA 2.038 53.717 52.037 -0.596 0.000 0.620 42 A CB -0.955 17.820 19.000 -0.375 0.000 0.822 42 A HN 0.502 nan 8.150 nan 0.000 0.443 43 H N -0.201 118.780 119.070 -0.148 0.000 2.353 43 H HA -0.058 4.498 4.556 0.000 0.000 0.298 43 H C 1.689 177.020 175.328 0.005 0.000 1.103 43 H CA 2.091 58.137 56.048 -0.003 0.000 1.293 43 H CB -0.207 29.585 29.762 0.051 0.000 1.372 43 H HN 0.374 nan 8.280 nan 0.000 0.501 44 L N -0.387 120.858 121.223 0.038 0.000 2.291 44 L HA -0.072 4.268 4.340 0.001 0.000 0.214 44 L C 2.117 178.886 176.870 -0.167 0.000 1.120 44 L CA 0.298 55.127 54.840 -0.019 0.000 0.799 44 L CB -0.131 41.933 42.059 0.009 0.000 0.925 44 L HN 0.328 nan 8.230 nan 0.000 0.446 45 L N 0.004 121.069 121.223 -0.262 0.000 2.131 45 L HA -0.116 4.224 4.340 0.001 0.000 0.206 45 L C 2.407 179.067 176.870 -0.350 0.000 1.087 45 L CA 1.686 56.294 54.840 -0.387 0.000 0.767 45 L CB -0.415 41.331 42.059 -0.520 0.000 0.917 45 L HN 0.048 nan 8.230 nan 0.000 0.441 46 K N -1.545 118.630 120.400 -0.374 0.000 2.062 46 K HA -0.105 4.216 4.320 0.001 0.000 0.205 46 K C -0.429 175.802 176.600 -0.616 0.000 1.051 46 K CA 0.970 56.971 56.287 -0.478 0.000 0.941 46 K CB -0.032 32.064 32.500 -0.674 0.000 0.719 46 K HN 0.246 nan 8.250 nan 0.000 0.440 47 Y N 0.250 120.429 120.300 -0.201 0.000 2.364 47 Y HA 0.342 4.892 4.550 -0.000 0.000 0.340 47 Y C -0.856 174.983 175.900 -0.102 0.000 0.975 47 Y CA -1.549 56.454 58.100 -0.163 0.000 1.089 47 Y CB 1.800 40.092 38.460 -0.279 0.000 1.192 47 Y HN -0.050 nan 8.280 nan 0.000 0.454 48 D N 1.321 121.784 120.400 0.105 0.000 2.763 48 D HA 0.168 4.808 4.640 0.001 0.000 0.235 48 D C 0.282 176.614 176.300 0.054 0.000 1.334 48 D CA -0.183 53.846 54.000 0.048 0.000 0.950 48 D CB 2.078 42.887 40.800 0.015 0.000 1.433 48 D HN 0.596 nan 8.370 nan 0.000 0.580 49 T N 2.824 117.404 114.554 0.044 0.000 2.665 49 T HA -0.134 4.216 4.350 0.001 0.000 0.268 49 T C 1.733 176.445 174.700 0.021 0.000 1.035 49 T CA 1.240 63.362 62.100 0.036 0.000 1.151 49 T CB 0.096 68.985 68.868 0.035 0.000 0.862 49 T HN 0.452 nan 8.240 nan 0.000 0.438 50 M N 0.170 119.774 119.600 0.006 0.000 2.534 50 M HA 0.216 4.697 4.480 0.001 0.000 0.263 50 M C 1.735 178.034 176.300 -0.002 0.000 1.152 50 M CA 0.827 56.122 55.300 -0.008 0.000 1.145 50 M CB -0.336 32.245 32.600 -0.031 0.000 1.333 50 M HN 0.136 nan 8.290 nan 0.000 0.477 51 Q N 0.306 120.110 119.800 0.007 0.000 2.319 51 Q HA 0.375 4.715 4.340 0.001 0.000 0.209 51 Q C 0.740 176.753 176.000 0.021 0.000 0.884 51 Q CA 0.489 56.299 55.803 0.012 0.000 0.938 51 Q CB 0.892 29.639 28.738 0.016 0.000 1.098 51 Q HN 0.547 nan 8.270 nan 0.000 0.517 52 G N 1.855 110.672 108.800 0.028 0.000 2.746 52 G HA2 -0.232 3.729 3.960 0.001 0.000 0.685 52 G HA3 -0.232 3.729 3.960 0.001 0.000 0.685 52 G C -0.917 174.009 174.900 0.044 0.000 1.350 52 G CA -0.881 44.239 45.100 0.034 0.000 0.837 52 G HN 0.226 nan 8.290 nan 0.000 0.564 53 R N -0.667 119.858 120.500 0.041 0.000 2.570 53 R HA 0.320 4.660 4.340 0.001 0.000 0.277 53 R C 0.403 176.710 176.300 0.011 0.000 1.039 53 R CA -0.247 55.858 56.100 0.009 0.000 1.065 53 R CB 0.389 30.693 30.300 0.008 0.000 0.964 53 R HN 0.472 nan 8.270 nan 0.000 0.428 54 F N 2.729 122.588 119.950 -0.153 0.000 2.543 54 F HA -0.055 4.472 4.527 0.001 0.000 0.375 54 F C 1.592 177.340 175.800 -0.086 0.000 1.075 54 F CA 0.233 58.173 58.000 -0.101 0.000 1.225 54 F CB 0.834 39.767 39.000 -0.112 0.000 1.099 54 F HN 0.659 nan 8.300 nan 0.000 0.561 55 T N 2.168 116.347 114.554 -0.625 0.000 2.821 55 T HA 0.107 4.458 4.350 0.001 0.000 0.267 55 T C 1.282 175.708 174.700 -0.458 0.000 1.046 55 T CA 0.562 62.392 62.100 -0.451 0.000 1.139 55 T CB -0.938 67.715 68.868 -0.359 0.000 0.871 55 T HN 0.660 nan 8.240 nan 0.000 0.454 56 G N 1.128 109.411 108.800 -0.862 0.000 2.683 56 G HA2 0.397 4.357 3.960 0.001 0.000 0.260 56 G HA3 0.397 4.357 3.960 0.001 0.000 0.260 56 G C -0.499 174.463 174.900 0.103 0.000 1.238 56 G CA -0.644 44.310 45.100 -0.244 0.000 0.934 56 G HN 0.284 nan 8.290 nan 0.000 0.534 57 E N -0.565 119.729 120.200 0.157 0.000 2.200 57 E HA 0.357 4.707 4.350 0.001 0.000 0.283 57 E C -0.517 176.206 176.600 0.205 0.000 1.015 57 E CA -0.306 56.181 56.400 0.146 0.000 0.819 57 E CB 1.774 31.528 29.700 0.091 0.000 1.081 57 E HN 0.084 nan 8.360 nan 0.000 0.397 58 V N 3.546 123.551 119.914 0.151 0.000 2.448 58 V HA 0.311 4.431 4.120 0.001 0.000 0.295 58 V C 0.005 176.152 176.094 0.088 0.000 1.025 58 V CA -0.697 61.675 62.300 0.120 0.000 0.859 58 V CB 1.481 33.302 31.823 -0.002 0.000 0.988 58 V HN 0.621 nan 8.190 nan 0.000 0.431 59 E N 3.721 123.993 120.200 0.119 0.000 2.272 59 E HA 0.678 5.029 4.350 0.001 0.000 0.269 59 E C -1.482 175.193 176.600 0.125 0.000 0.877 59 E CA -0.932 55.525 56.400 0.095 0.000 0.755 59 E CB 2.267 32.014 29.700 0.079 0.000 1.192 59 E HN 0.267 nan 8.360 nan 0.000 0.422 60 V N 2.939 122.910 119.914 0.095 0.000 2.572 60 V HA 0.191 4.311 4.120 0.001 0.000 0.291 60 V C 0.729 176.868 176.094 0.075 0.000 1.039 60 V CA -0.107 62.255 62.300 0.104 0.000 1.055 60 V CB 0.586 32.446 31.823 0.061 0.000 0.969 60 V HN 0.652 nan 8.190 nan 0.000 0.482 61 V N 1.834 121.789 119.914 0.069 0.000 3.624 61 V HA 0.668 4.788 4.120 0.001 0.000 0.297 61 V C 0.347 176.445 176.094 0.008 0.000 1.319 61 V CA -0.384 61.931 62.300 0.025 0.000 0.990 61 V CB 1.514 33.340 31.823 0.005 0.000 1.247 61 V HN 0.579 nan 8.190 nan 0.000 0.476 62 D N 0.331 120.721 120.400 -0.016 0.000 2.431 62 D HA 0.151 4.792 4.640 0.001 0.000 0.235 62 D C 2.015 178.273 176.300 -0.070 0.000 0.980 62 D CA 1.387 55.369 54.000 -0.031 0.000 0.912 62 D CB -0.632 40.154 40.800 -0.023 0.000 1.056 62 D HN 0.794 nan 8.370 nan 0.000 0.494 63 G N 0.292 109.042 108.800 -0.084 0.000 2.545 63 G HA2 0.003 3.963 3.960 0.001 0.000 0.222 63 G HA3 0.003 3.963 3.960 0.001 0.000 0.222 63 G C 1.030 175.798 174.900 -0.219 0.000 1.126 63 G CA 1.835 46.847 45.100 -0.146 0.000 0.754 63 G HN 0.611 nan 8.290 nan 0.000 0.583 64 G N -1.053 107.659 108.800 -0.147 0.000 2.168 64 G HA2 0.433 4.393 3.960 0.001 0.000 0.066 64 G HA3 0.433 4.393 3.960 0.001 0.000 0.066 64 G C -0.648 174.285 174.900 0.055 0.000 0.769 64 G CA -0.044 44.986 45.100 -0.116 0.000 1.176 64 G HN 0.954 nan 8.290 nan 0.000 0.423 65 F N -0.320 119.561 119.950 -0.115 0.000 2.662 65 F HA 0.926 5.454 4.527 0.001 0.000 0.312 65 F C -0.613 175.162 175.800 -0.043 0.000 1.113 65 F CA -1.560 56.392 58.000 -0.080 0.000 0.951 65 F CB 1.344 40.281 39.000 -0.105 0.000 1.344 65 F HN 0.418 nan 8.300 nan 0.000 0.462 66 R N 0.925 121.510 120.500 0.141 0.000 2.589 66 R HA 0.803 5.144 4.340 0.001 0.000 0.293 66 R C -1.728 174.692 176.300 0.200 0.000 0.963 66 R CA -1.158 54.995 56.100 0.089 0.000 0.905 66 R CB 2.356 32.696 30.300 0.066 0.000 1.144 66 R HN 0.632 nan 8.270 nan 0.000 0.459 67 V N 3.491 123.524 119.914 0.198 0.000 2.380 67 V HA 0.180 4.300 4.120 0.001 0.000 0.286 67 V C -0.244 175.985 176.094 0.225 0.000 1.015 67 V CA -0.883 61.591 62.300 0.290 0.000 0.834 67 V CB 1.167 33.261 31.823 0.452 0.000 1.009 67 V HN 0.964 nan 8.190 nan 0.000 0.428 68 N N 4.041 122.858 118.700 0.195 0.000 2.725 68 N HA -0.231 4.509 4.740 0.001 0.000 0.251 68 N C 1.204 176.766 175.510 0.085 0.000 1.031 68 N CA 0.647 53.772 53.050 0.125 0.000 0.720 68 N CB -0.742 37.818 38.487 0.120 0.000 0.930 68 N HN 1.374 nan 8.380 nan 0.000 0.543 69 G N -1.076 107.771 108.800 0.078 0.000 2.220 69 G HA2 -0.390 3.571 3.960 0.001 0.000 0.269 69 G HA3 -0.390 3.571 3.960 0.001 0.000 0.269 69 G C 0.062 174.984 174.900 0.037 0.000 0.977 69 G CA 0.720 45.849 45.100 0.049 0.000 0.634 69 G HN 0.366 nan 8.290 nan 0.000 0.539 70 K N 1.267 121.696 120.400 0.049 0.000 2.258 70 K HA 0.311 4.631 4.320 0.001 0.000 0.284 70 K C 0.186 176.786 176.600 -0.000 0.000 1.051 70 K CA -0.417 55.886 56.287 0.025 0.000 0.923 70 K CB 1.569 34.089 32.500 0.034 0.000 1.046 70 K HN 0.533 nan 8.250 nan 0.000 0.474 71 E N 2.600 122.778 120.200 -0.036 0.000 2.259 71 E HA 0.140 4.491 4.350 0.001 0.000 0.281 71 E C -0.962 175.545 176.600 -0.156 0.000 1.037 71 E CA -0.519 55.826 56.400 -0.092 0.000 0.854 71 E CB 0.888 30.544 29.700 -0.073 0.000 1.051 71 E HN 0.141 nan 8.360 nan 0.000 0.409 72 V N 5.957 125.671 119.914 -0.332 0.000 2.384 72 V HA 0.237 4.358 4.120 0.001 0.000 0.287 72 V C -0.000 175.803 176.094 -0.484 0.000 1.020 72 V CA -0.997 61.031 62.300 -0.453 0.000 0.850 72 V CB 1.378 32.727 31.823 -0.789 0.000 0.987 72 V HN 0.586 nan 8.190 nan 0.000 0.436 73 K N 3.166 123.397 120.400 -0.281 0.000 2.298 73 K HA 0.439 4.759 4.320 0.001 0.000 0.280 73 K C 0.318 176.667 176.600 -0.417 0.000 1.032 73 K CA 0.060 56.153 56.287 -0.322 0.000 0.958 73 K CB 1.517 33.933 32.500 -0.140 0.000 0.978 73 K HN 0.866 nan 8.250 nan 0.000 0.472 74 S N 1.910 117.254 115.700 -0.594 0.000 2.568 74 S HA 0.804 5.274 4.470 0.001 0.000 0.302 74 S C -0.606 173.536 174.600 -0.762 0.000 1.082 74 S CA -0.762 57.189 58.200 -0.416 0.000 1.009 74 S CB 0.859 63.957 63.200 -0.171 0.000 1.069 74 S HN 0.379 nan 8.310 nan 0.000 0.500 75 F N -0.126 119.846 119.950 0.037 0.000 2.650 75 F HA 0.665 5.193 4.527 0.001 0.000 0.320 75 F C 0.715 176.530 175.800 0.024 0.000 1.091 75 F CA -0.988 57.023 58.000 0.018 0.000 0.962 75 F CB 2.396 41.392 39.000 -0.006 0.000 1.363 75 F HN 0.575 nan 8.300 nan 0.000 0.482 76 S N 0.493 116.316 115.700 0.206 0.000 2.665 76 S HA 0.189 4.659 4.470 0.001 0.000 0.235 76 S C -0.910 173.741 174.600 0.085 0.000 1.084 76 S CA -0.273 57.998 58.200 0.119 0.000 1.151 76 S CB -0.190 63.053 63.200 0.072 0.000 1.151 76 S HN 0.339 nan 8.310 nan 0.000 0.461 77 E N 3.132 123.377 120.200 0.076 0.000 2.055 77 E HA 0.261 4.612 4.350 0.001 0.000 0.274 77 E C -1.829 174.783 176.600 0.020 0.000 0.949 77 E CA -2.370 54.033 56.400 0.005 0.000 0.775 77 E CB 1.437 31.081 29.700 -0.094 0.000 1.097 77 E HN 0.176 nan 8.360 nan 0.000 0.404 78 P HA -0.070 nan 4.420 nan 0.000 0.226 78 P C 0.082 177.418 177.300 0.060 0.000 1.153 78 P CA 0.592 63.709 63.100 0.028 0.000 0.777 78 P CB 0.510 32.196 31.700 -0.024 0.000 0.794 79 D N -0.410 120.001 120.400 0.019 0.000 2.414 79 D HA 0.411 5.052 4.640 0.001 0.000 0.232 79 D C 1.179 177.438 176.300 -0.069 0.000 1.070 79 D CA -0.700 53.319 54.000 0.031 0.000 0.839 79 D CB 1.169 41.962 40.800 -0.010 0.000 1.079 79 D HN -0.162 nan 8.370 nan 0.000 0.521 80 A N 2.927 125.682 122.820 -0.107 0.000 1.978 80 A HA -0.161 4.159 4.320 0.001 0.000 0.220 80 A C 2.063 179.405 177.584 -0.403 0.000 1.170 80 A CA 1.864 53.650 52.037 -0.418 0.000 0.636 80 A CB -0.675 17.684 19.000 -1.069 0.000 0.810 80 A HN 0.635 nan 8.150 nan 0.000 0.448 81 S N -0.479 115.073 115.700 -0.245 0.000 2.469 81 S HA -0.098 4.373 4.470 0.001 0.000 0.238 81 S C 1.491 175.962 174.600 -0.215 0.000 0.998 81 S CA 1.226 59.314 58.200 -0.186 0.000 0.957 81 S CB -0.143 63.001 63.200 -0.092 0.000 0.764 81 S HN 0.484 nan 8.310 nan 0.000 0.514 82 K N 0.841 121.094 120.400 -0.245 0.000 2.400 82 K HA 0.343 4.663 4.320 0.001 0.000 0.194 82 K C 0.448 176.811 176.600 -0.395 0.000 1.033 82 K CA -0.084 56.055 56.287 -0.247 0.000 1.021 82 K CB -0.430 31.964 32.500 -0.177 0.000 0.808 82 K HN 0.440 nan 8.250 nan 0.000 0.505 83 L N 3.578 124.424 121.223 -0.628 0.000 2.456 83 L HA 0.046 4.387 4.340 0.001 0.000 0.272 83 L C -1.651 174.650 176.870 -0.948 0.000 1.189 83 L CA -1.241 52.948 54.840 -1.085 0.000 0.846 83 L CB 0.269 41.211 42.059 -1.862 0.000 1.111 83 L HN -0.098 nan 8.230 nan 0.000 0.475 84 P HA 0.001 nan 4.420 nan 0.000 0.220 84 P C 0.405 177.660 177.300 -0.075 0.000 1.778 84 P CA 0.065 62.938 63.100 -0.377 0.000 0.912 84 P CB -0.265 31.258 31.700 -0.295 0.000 1.861 85 W N 1.516 122.730 121.300 -0.143 0.000 2.425 85 W HA -0.138 4.522 4.660 0.000 0.000 0.277 85 W C 2.224 178.713 176.519 -0.051 0.000 1.231 85 W CA 0.272 57.565 57.345 -0.087 0.000 1.248 85 W CB -0.212 29.219 29.460 -0.049 0.000 1.117 85 W HN 0.173 nan 8.180 nan 0.000 0.568 86 K N 0.136 120.639 120.400 0.172 0.000 2.097 86 K HA -0.151 4.169 4.320 0.001 0.000 0.205 86 K C 1.181 177.826 176.600 0.075 0.000 1.050 86 K CA 1.874 58.218 56.287 0.096 0.000 0.938 86 K CB -0.524 32.008 32.500 0.053 0.000 0.718 86 K HN -0.045 nan 8.250 nan 0.000 0.442 87 D N 1.028 121.470 120.400 0.070 0.000 2.224 87 D HA -0.044 4.596 4.640 0.001 0.000 0.205 87 D C 1.723 178.073 176.300 0.084 0.000 0.965 87 D CA 0.902 54.940 54.000 0.063 0.000 0.852 87 D CB 0.116 40.946 40.800 0.050 0.000 0.947 87 D HN 0.272 nan 8.370 nan 0.000 0.494 88 L N -0.409 120.887 121.223 0.122 0.000 2.640 88 L HA 0.127 4.468 4.340 0.001 0.000 0.230 88 L C -0.260 176.647 176.870 0.062 0.000 1.123 88 L CA -0.148 54.762 54.840 0.117 0.000 0.900 88 L CB -0.204 41.971 42.059 0.193 0.000 1.146 88 L HN -0.119 nan 8.230 nan 0.000 0.484 89 N N 1.093 119.827 118.700 0.058 0.000 2.696 89 N HA -0.166 4.575 4.740 0.001 0.000 0.256 89 N C -0.513 174.985 175.510 -0.021 0.000 1.031 89 N CA 0.304 53.367 53.050 0.022 0.000 0.730 89 N CB -0.730 37.763 38.487 0.010 0.000 0.894 89 N HN 0.065 nan 8.380 nan 0.000 0.544 90 I N 0.379 120.922 120.570 -0.045 0.000 2.533 90 I HA 0.011 4.182 4.170 0.001 0.000 0.284 90 I C 1.477 177.511 176.117 -0.139 0.000 1.109 90 I CA 0.162 61.359 61.300 -0.172 0.000 1.412 90 I CB 0.808 38.552 38.000 -0.425 0.000 1.396 90 I HN 0.249 nan 8.210 nan 0.000 0.543 91 D N 5.045 125.361 120.400 -0.140 0.000 2.144 91 D HA 0.036 4.676 4.640 0.001 0.000 0.207 91 D C 0.317 176.541 176.300 -0.126 0.000 0.970 91 D CA 1.384 55.321 54.000 -0.105 0.000 0.853 91 D CB 0.535 41.282 40.800 -0.088 0.000 1.007 91 D HN 0.256 nan 8.370 nan 0.000 0.469 92 V N 1.110 120.919 119.914 -0.174 0.000 2.760 92 V HA 0.275 4.396 4.120 0.001 0.000 0.309 92 V C -0.278 175.649 176.094 -0.279 0.000 1.077 92 V CA -0.890 61.304 62.300 -0.178 0.000 0.910 92 V CB 2.872 34.624 31.823 -0.118 0.000 1.008 92 V HN -0.241 nan 8.190 nan 0.000 0.424 93 V N 5.342 125.065 119.914 -0.320 0.000 2.407 93 V HA 0.405 4.525 4.120 0.001 0.000 0.278 93 V C 0.005 175.958 176.094 -0.234 0.000 1.037 93 V CA -0.481 61.576 62.300 -0.406 0.000 0.900 93 V CB 1.574 33.001 31.823 -0.661 0.000 0.983 93 V HN 0.641 nan 8.190 nan 0.000 0.459 94 L N 4.316 125.448 121.223 -0.152 0.000 2.295 94 L HA 0.355 4.696 4.340 0.001 0.000 0.288 94 L C 0.365 177.225 176.870 -0.018 0.000 1.079 94 L CA -0.248 54.564 54.840 -0.046 0.000 0.830 94 L CB 0.690 42.760 42.059 0.018 0.000 1.200 94 L HN 0.636 nan 8.230 nan 0.000 0.438 95 E N 2.973 123.174 120.200 0.003 0.000 1.996 95 E HA 0.158 4.508 4.350 0.001 0.000 0.280 95 E C -0.427 176.274 176.600 0.168 0.000 1.092 95 E CA -0.301 56.150 56.400 0.085 0.000 0.862 95 E CB 0.525 30.293 29.700 0.113 0.000 1.066 95 E HN 0.564 nan 8.360 nan 0.000 0.396 96 C N 3.339 122.757 119.300 0.197 0.000 2.976 96 C HA 0.147 4.607 4.460 0.001 0.000 0.274 96 C C 1.694 176.815 174.990 0.220 0.000 1.487 96 C CA 0.277 59.413 59.018 0.196 0.000 1.789 96 C CB -1.121 26.729 27.740 0.185 0.000 2.771 96 C HN 0.843 nan 8.230 nan 0.000 0.551 97 T N -2.321 112.407 114.554 0.290 0.000 3.014 97 T HA 0.227 4.578 4.350 0.001 0.000 0.263 97 T C 1.869 176.715 174.700 0.245 0.000 1.078 97 T CA 1.588 63.903 62.100 0.358 0.000 1.135 97 T CB -0.181 69.016 68.868 0.548 0.000 0.895 97 T HN 1.004 nan 8.240 nan 0.000 0.480 98 G N 0.624 109.504 108.800 0.133 0.000 2.179 98 G HA2 -0.245 3.715 3.960 0.001 0.000 0.260 98 G HA3 -0.245 3.715 3.960 0.001 0.000 0.260 98 G C 0.414 175.138 174.900 -0.293 0.000 0.977 98 G CA 0.289 45.324 45.100 -0.107 0.000 0.641 98 G HN 0.567 nan 8.290 nan 0.000 0.533 99 F N -0.732 119.298 119.950 0.133 0.000 2.678 99 F HA 0.489 5.016 4.527 0.000 0.000 0.305 99 F C 0.998 176.674 175.800 -0.207 0.000 1.090 99 F CA -0.247 57.735 58.000 -0.030 0.000 1.272 99 F CB 0.526 39.474 39.000 -0.086 0.000 1.060 99 F HN 0.200 nan 8.300 nan 0.000 0.576 100 Y N -0.477 119.948 120.300 0.209 0.000 2.672 100 Y HA 0.144 4.694 4.550 0.001 0.000 0.272 100 Y C 0.956 176.934 175.900 0.129 0.000 1.055 100 Y CA -0.810 57.393 58.100 0.171 0.000 1.151 100 Y CB 0.041 38.627 38.460 0.210 0.000 1.190 100 Y HN -0.102 nan 8.280 nan 0.000 0.574 101 T N -2.429 112.227 114.554 0.170 0.000 3.843 101 T HA 0.329 4.680 4.350 0.001 0.000 0.227 101 T C -0.521 174.239 174.700 0.101 0.000 1.043 101 T CA -0.190 61.985 62.100 0.125 0.000 1.012 101 T CB -0.328 68.578 68.868 0.063 0.000 1.279 101 T HN 0.366 nan 8.240 nan 0.000 0.730 102 D N -0.383 120.095 120.400 0.129 0.000 2.836 102 D HA 0.210 4.850 4.640 0.001 0.000 0.215 102 D C 0.768 177.143 176.300 0.123 0.000 1.255 102 D CA -0.798 53.263 54.000 0.103 0.000 0.822 102 D CB 1.568 42.417 40.800 0.082 0.000 1.656 102 D HN 0.008 nan 8.370 nan 0.000 0.511 103 K N 1.964 122.424 120.400 0.099 0.000 2.001 103 K HA -0.209 4.111 4.320 0.001 0.000 0.214 103 K C 0.667 177.332 176.600 0.108 0.000 1.050 103 K CA 1.954 58.301 56.287 0.100 0.000 0.934 103 K CB -0.036 32.510 32.500 0.076 0.000 0.718 103 K HN 0.521 nan 8.250 nan 0.000 0.443 104 D N 0.430 120.885 120.400 0.091 0.000 2.117 104 D HA -0.141 4.499 4.640 0.001 0.000 0.197 104 D C 1.891 178.260 176.300 0.114 0.000 0.987 104 D CA 1.146 55.198 54.000 0.087 0.000 0.829 104 D CB -0.037 40.801 40.800 0.064 0.000 0.961 104 D HN 0.274 nan 8.370 nan 0.000 0.460 105 K N 0.547 121.030 120.400 0.138 0.000 2.057 105 K HA -0.064 4.256 4.320 0.001 0.000 0.207 105 K C 2.099 178.907 176.600 0.347 0.000 1.049 105 K CA 1.106 57.517 56.287 0.206 0.000 0.931 105 K CB -0.058 32.537 32.500 0.158 0.000 0.714 105 K HN 0.008 nan 8.250 nan 0.000 0.440 106 A N 0.764 123.766 122.820 0.303 0.000 2.015 106 A HA -0.206 4.114 4.320 0.001 0.000 0.219 106 A C 1.949 179.651 177.584 0.196 0.000 1.163 106 A CA 1.260 53.468 52.037 0.285 0.000 0.646 106 A CB -0.362 18.791 19.000 0.255 0.000 0.806 106 A HN 0.264 nan 8.150 nan 0.000 0.448 107 Q N -0.353 119.537 119.800 0.151 0.000 2.297 107 Q HA -0.106 4.234 4.340 0.001 0.000 0.208 107 Q C 2.039 178.089 176.000 0.084 0.000 0.981 107 Q CA 1.395 57.265 55.803 0.113 0.000 0.876 107 Q CB -0.574 28.217 28.738 0.088 0.000 0.921 107 Q HN 0.672 nan 8.270 nan 0.000 0.446 108 A N -0.004 122.842 122.820 0.044 0.000 1.971 108 A HA -0.290 4.030 4.320 0.001 0.000 0.222 108 A C 1.652 179.180 177.584 -0.093 0.000 1.182 108 A CA 1.955 53.959 52.037 -0.055 0.000 0.649 108 A CB -0.872 18.068 19.000 -0.100 0.000 0.818 108 A HN 0.523 nan 8.150 nan 0.000 0.458 109 H N -0.827 118.275 119.070 0.053 0.000 2.428 109 H HA -0.031 4.526 4.556 0.001 0.000 0.296 109 H C 2.100 177.546 175.328 0.196 0.000 1.062 109 H CA 1.457 57.615 56.048 0.184 0.000 1.350 109 H CB -0.141 29.741 29.762 0.200 0.000 1.403 109 H HN 0.407 nan 8.280 nan 0.000 0.533 110 I N 1.034 121.738 120.570 0.224 0.000 2.286 110 I HA -0.154 4.017 4.170 0.001 0.000 0.245 110 I C 2.154 178.335 176.117 0.106 0.000 1.104 110 I CA 0.781 62.168 61.300 0.146 0.000 1.397 110 I CB -0.997 37.065 38.000 0.103 0.000 1.072 110 I HN 0.213 nan 8.210 nan 0.000 0.417 111 E N 1.278 121.523 120.200 0.075 0.000 2.097 111 E HA -0.226 4.125 4.350 0.001 0.000 0.196 111 E C 2.196 178.815 176.600 0.031 0.000 1.000 111 E CA 1.656 58.079 56.400 0.038 0.000 0.804 111 E CB -0.160 29.546 29.700 0.010 0.000 0.740 111 E HN 0.496 nan 8.360 nan 0.000 0.454 112 A N -0.275 122.569 122.820 0.040 0.000 2.172 112 A HA 0.094 4.414 4.320 0.001 0.000 0.216 112 A C 1.776 179.422 177.584 0.103 0.000 1.154 112 A CA 1.251 53.284 52.037 -0.007 0.000 0.701 112 A CB -0.180 18.713 19.000 -0.178 0.000 0.789 112 A HN 0.411 nan 8.150 nan 0.000 0.465 113 G N -2.932 105.964 108.800 0.160 0.000 2.192 113 G HA2 0.216 4.176 3.960 0.001 0.000 0.193 113 G HA3 0.216 4.176 3.960 0.001 0.000 0.193 113 G C 0.298 175.301 174.900 0.171 0.000 0.999 113 G CA 0.068 45.259 45.100 0.153 0.000 0.659 113 G HN 1.431 nan 8.290 nan 0.000 0.503 114 A N 0.031 122.983 122.820 0.220 0.000 2.340 114 A HA 0.764 5.085 4.320 0.001 0.000 0.268 114 A C 1.175 178.784 177.584 0.041 0.000 1.100 114 A CA 0.838 52.916 52.037 0.067 0.000 0.803 114 A CB 0.559 19.551 19.000 -0.014 0.000 1.043 114 A HN 0.293 nan 8.150 nan 0.000 0.488 115 K N 0.311 120.705 120.400 -0.010 0.000 2.137 115 K HA 0.039 4.359 4.320 0.001 0.000 0.202 115 K C 0.105 176.704 176.600 -0.001 0.000 1.052 115 K CA 1.169 57.455 56.287 -0.002 0.000 0.961 115 K CB 0.047 32.536 32.500 -0.018 0.000 0.741 115 K HN 0.653 nan 8.250 nan 0.000 0.452 116 K N 0.225 120.610 120.400 -0.024 0.000 2.512 116 K HA 0.446 4.766 4.320 0.001 0.000 0.263 116 K C -1.467 175.110 176.600 -0.038 0.000 0.966 116 K CA -0.823 55.455 56.287 -0.016 0.000 0.851 116 K CB 3.005 35.493 32.500 -0.020 0.000 1.395 116 K HN -0.299 nan 8.250 nan 0.000 0.440 117 V N 2.285 122.194 119.914 -0.008 0.000 2.525 117 V HA 0.325 4.446 4.120 0.001 0.000 0.299 117 V C -1.207 174.890 176.094 0.006 0.000 1.034 117 V CA -0.910 61.375 62.300 -0.026 0.000 0.863 117 V CB 1.613 33.463 31.823 0.045 0.000 0.999 117 V HN 0.551 nan 8.190 nan 0.000 0.423 118 L N 6.714 127.930 121.223 -0.012 0.000 2.280 118 L HA 0.647 4.987 4.340 0.001 0.000 0.287 118 L C -0.434 176.470 176.870 0.056 0.000 1.023 118 L CA 0.127 54.984 54.840 0.029 0.000 0.819 118 L CB 1.039 43.107 42.059 0.016 0.000 1.212 118 L HN 0.547 nan 8.230 nan 0.000 0.420 119 I N 3.882 124.509 120.570 0.096 0.000 2.395 119 I HA 0.198 4.368 4.170 0.001 0.000 0.289 119 I C 0.936 177.155 176.117 0.170 0.000 1.023 119 I CA -0.181 61.198 61.300 0.132 0.000 1.350 119 I CB 1.516 39.602 38.000 0.144 0.000 1.409 119 I HN 0.793 nan 8.210 nan 0.000 0.507 120 S N 5.090 120.907 115.700 0.195 0.000 2.930 120 S HA 0.599 5.070 4.470 0.001 0.000 0.257 120 S C 0.107 174.855 174.600 0.245 0.000 1.208 120 S CA -0.188 58.196 58.200 0.307 0.000 1.233 120 S CB -0.429 62.950 63.200 0.299 0.000 0.900 120 S HN 0.783 nan 8.310 nan 0.000 0.472 121 A N 0.721 123.657 122.820 0.194 0.000 2.544 121 A HA 0.732 5.052 4.320 0.001 0.000 0.291 121 A C -3.346 174.293 177.584 0.092 0.000 1.055 121 A CA -1.530 50.553 52.037 0.076 0.000 0.651 121 A CB 0.024 19.040 19.000 0.026 0.000 1.296 121 A HN 0.293 nan 8.150 nan 0.000 0.431 122 P HA 0.454 nan 4.420 nan 0.000 0.269 122 P C -0.505 176.828 177.300 0.055 0.000 1.209 122 P CA 0.470 63.602 63.100 0.052 0.000 0.776 122 P CB 0.964 32.680 31.700 0.027 0.000 0.876 123 A N 1.514 124.371 122.820 0.061 0.000 2.515 123 A HA 0.673 4.994 4.320 0.001 0.000 0.298 123 A C -0.205 177.411 177.584 0.055 0.000 1.059 123 A CA -0.464 51.612 52.037 0.065 0.000 0.698 123 A CB 0.842 19.895 19.000 0.087 0.000 1.289 123 A HN 0.517 nan 8.150 nan 0.000 0.404 124 T N -0.341 114.243 114.554 0.051 0.000 2.882 124 T HA 0.755 5.106 4.350 0.001 0.000 0.287 124 T C 0.644 175.374 174.700 0.050 0.000 1.014 124 T CA 0.245 62.371 62.100 0.043 0.000 1.049 124 T CB 1.248 70.138 68.868 0.037 0.000 1.001 124 T HN 2.616 nan 8.240 nan 0.000 0.525 125 G N 1.418 110.243 108.800 0.043 0.000 2.423 125 G HA2 0.151 4.112 3.960 0.001 0.000 0.684 125 G HA3 0.151 4.112 3.960 0.001 0.000 0.684 125 G C -1.254 173.670 174.900 0.041 0.000 1.309 125 G CA -0.448 44.678 45.100 0.044 0.000 0.950 125 G HN 1.139 nan 8.290 nan 0.000 0.587 126 D N 0.442 120.865 120.400 0.039 0.000 2.435 126 D HA 0.443 5.084 4.640 0.001 0.000 0.230 126 D C 0.400 176.725 176.300 0.041 0.000 1.215 126 D CA 0.065 54.087 54.000 0.035 0.000 0.947 126 D CB 0.594 41.412 40.800 0.030 0.000 1.048 126 D HN 0.542 nan 8.370 nan 0.000 0.512 127 L N 0.942 122.191 121.223 0.043 0.000 2.409 127 L HA 0.377 4.717 4.340 0.001 0.000 0.262 127 L C 0.327 177.224 176.870 0.046 0.000 0.992 127 L CA -1.173 53.697 54.840 0.050 0.000 0.817 127 L CB 2.601 44.696 42.059 0.060 0.000 1.350 127 L HN 0.061 nan 8.230 nan 0.000 0.411 128 K N 0.936 121.366 120.400 0.050 0.000 2.218 128 K HA 0.372 4.692 4.320 0.001 0.000 0.276 128 K C -0.676 175.958 176.600 0.057 0.000 1.022 128 K CA -0.229 56.087 56.287 0.048 0.000 0.946 128 K CB 1.051 33.581 32.500 0.050 0.000 1.000 128 K HN 0.419 nan 8.250 nan 0.000 0.468 129 T N 3.876 118.460 114.554 0.050 0.000 2.842 129 T HA 0.357 4.707 4.350 0.001 0.000 0.308 129 T C -0.337 174.396 174.700 0.056 0.000 1.041 129 T CA -0.654 61.481 62.100 0.059 0.000 0.964 129 T CB 0.298 69.197 68.868 0.051 0.000 0.972 129 T HN 0.260 nan 8.240 nan 0.000 0.460 130 I N 3.834 124.449 120.570 0.075 0.000 2.362 130 I HA 0.374 4.545 4.170 0.001 0.000 0.289 130 I C -0.078 176.089 176.117 0.083 0.000 0.994 130 I CA -0.970 60.375 61.300 0.075 0.000 1.158 130 I CB 1.612 39.677 38.000 0.107 0.000 1.315 130 I HN 0.283 nan 8.210 nan 0.000 0.451 131 V N 7.267 127.216 119.914 0.059 0.000 2.333 131 V HA 0.230 4.351 4.120 0.001 0.000 0.274 131 V C 0.086 176.230 176.094 0.083 0.000 1.028 131 V CA -0.723 61.617 62.300 0.066 0.000 0.851 131 V CB 1.110 32.946 31.823 0.022 0.000 1.000 131 V HN 0.488 nan 8.190 nan 0.000 0.456 132 F N 6.071 126.012 119.950 -0.014 0.000 2.607 132 F HA 0.098 4.626 4.527 0.001 0.000 0.374 132 F C 1.455 177.272 175.800 0.028 0.000 1.104 132 F CA 0.992 58.972 58.000 -0.034 0.000 1.296 132 F CB 0.180 39.089 39.000 -0.152 0.000 1.085 132 F HN 0.732 nan 8.300 nan 0.000 0.584 133 N N 2.221 120.620 118.700 -0.501 0.000 2.909 133 N HA -0.217 4.524 4.740 0.001 0.000 0.242 133 N C 0.614 176.056 175.510 -0.113 0.000 0.975 133 N CA 1.540 54.465 53.050 -0.208 0.000 0.921 133 N CB -1.081 37.397 38.487 -0.014 0.000 1.112 133 N HN 0.758 nan 8.380 nan 0.000 0.581 134 T N -0.972 113.513 114.554 -0.115 0.000 3.138 134 T HA 0.097 4.447 4.350 0.001 0.000 0.245 134 T C 1.084 175.688 174.700 -0.160 0.000 0.982 134 T CA 0.805 62.830 62.100 -0.124 0.000 1.134 134 T CB 0.215 69.024 68.868 -0.099 0.000 1.032 134 T HN 0.414 nan 8.240 nan 0.000 0.442 135 N N 1.410 120.019 118.700 -0.151 0.000 2.307 135 N HA -0.014 4.726 4.740 0.001 0.000 0.248 135 N C 0.996 176.383 175.510 -0.205 0.000 1.322 135 N CA -0.176 52.768 53.050 -0.178 0.000 0.861 135 N CB -0.683 37.747 38.487 -0.096 0.000 1.303 135 N HN 0.552 nan 8.380 nan 0.000 0.498 136 H N 0.080 118.963 119.070 -0.311 0.000 2.489 136 H HA -0.019 4.538 4.556 0.001 0.000 0.295 136 H C 0.533 175.698 175.328 -0.272 0.000 1.082 136 H CA 0.935 56.785 56.048 -0.330 0.000 1.295 136 H CB -0.028 29.356 29.762 -0.630 0.000 1.380 136 H HN 0.331 nan 8.280 nan 0.000 0.548 137 Q N 0.588 119.953 119.800 -0.725 0.000 2.488 137 Q HA -0.037 4.304 4.340 0.001 0.000 0.211 137 Q C 1.581 177.518 176.000 -0.105 0.000 0.967 137 Q CA 0.442 56.022 55.803 -0.371 0.000 0.926 137 Q CB 0.186 28.671 28.738 -0.420 0.000 0.992 137 Q HN 0.679 nan 8.270 nan 0.000 0.506 138 E N 0.300 120.446 120.200 -0.091 0.000 2.274 138 E HA -0.053 4.297 4.350 0.001 0.000 0.194 138 E C -0.134 176.490 176.600 0.041 0.000 0.996 138 E CA 0.175 56.562 56.400 -0.022 0.000 0.840 138 E CB 0.187 29.873 29.700 -0.025 0.000 0.772 138 E HN 0.314 nan 8.360 nan 0.000 0.491 139 L N 2.150 123.437 121.223 0.106 0.000 2.369 139 L HA 0.004 4.344 4.340 0.001 0.000 0.279 139 L C 0.668 177.620 176.870 0.136 0.000 1.108 139 L CA -0.378 54.555 54.840 0.155 0.000 0.852 139 L CB 0.586 42.804 42.059 0.265 0.000 1.169 139 L HN 0.095 nan 8.230 nan 0.000 0.452 140 D N 0.455 120.898 120.400 0.071 0.000 2.354 140 D HA 0.105 4.745 4.640 0.001 0.000 0.209 140 D C 1.342 177.648 176.300 0.010 0.000 1.015 140 D CA 0.612 54.635 54.000 0.039 0.000 0.867 140 D CB 0.580 41.395 40.800 0.025 0.000 0.933 140 D HN 0.654 nan 8.370 nan 0.000 0.520 141 G N 0.083 108.890 108.800 0.013 0.000 2.213 141 G HA2 -0.338 3.623 3.960 0.001 0.000 0.226 141 G HA3 -0.338 3.623 3.960 0.001 0.000 0.226 141 G C 1.220 176.119 174.900 -0.002 0.000 0.992 141 G CA 0.590 45.682 45.100 -0.012 0.000 0.632 141 G HN 0.675 nan 8.290 nan 0.000 0.511 142 S N 0.085 115.790 115.700 0.009 0.000 2.527 142 S HA 0.320 4.790 4.470 0.001 0.000 0.222 142 S C 0.673 175.285 174.600 0.019 0.000 0.985 142 S CA 0.975 59.182 58.200 0.011 0.000 0.921 142 S CB 0.254 63.461 63.200 0.012 0.000 0.772 142 S HN 0.499 nan 8.310 nan 0.000 0.529 143 E N 1.442 121.658 120.200 0.027 0.000 2.413 143 E HA 0.238 4.588 4.350 0.001 0.000 0.263 143 E C 0.963 177.583 176.600 0.032 0.000 1.015 143 E CA 0.363 56.784 56.400 0.035 0.000 0.916 143 E CB 0.759 30.488 29.700 0.047 0.000 0.947 143 E HN 0.229 nan 8.360 nan 0.000 0.440 144 T N 1.185 115.761 114.554 0.037 0.000 3.021 144 T HA 0.125 4.475 4.350 0.001 0.000 0.245 144 T C 0.125 174.854 174.700 0.048 0.000 1.028 144 T CA 0.177 62.301 62.100 0.040 0.000 1.139 144 T CB 0.420 69.313 68.868 0.043 0.000 0.884 144 T HN 0.166 nan 8.240 nan 0.000 0.457 145 V N 2.559 122.507 119.914 0.057 0.000 2.525 145 V HA 0.621 4.741 4.120 0.001 0.000 0.299 145 V C -0.795 175.340 176.094 0.068 0.000 1.034 145 V CA -0.888 61.453 62.300 0.069 0.000 0.863 145 V CB 1.788 33.663 31.823 0.086 0.000 0.999 145 V HN 0.131 nan 8.190 nan 0.000 0.423 146 V N 2.966 122.921 119.914 0.070 0.000 2.715 146 V HA 0.620 4.740 4.120 0.001 0.000 0.310 146 V C 0.150 176.296 176.094 0.086 0.000 1.054 146 V CA -0.538 61.807 62.300 0.076 0.000 0.928 146 V CB 2.320 34.189 31.823 0.077 0.000 1.007 146 V HN 0.850 nan 8.190 nan 0.000 0.437 147 S N 1.955 117.709 115.700 0.091 0.000 2.462 147 S HA 0.500 4.970 4.470 0.001 0.000 0.294 147 S C 1.044 175.715 174.600 0.118 0.000 1.144 147 S CA 0.109 58.373 58.200 0.106 0.000 1.088 147 S CB 1.295 64.554 63.200 0.098 0.000 1.009 147 S HN 1.086 nan 8.310 nan 0.000 0.484 148 G N 2.851 111.741 108.800 0.150 0.000 3.026 148 G HA2 0.466 4.427 3.960 0.001 0.000 0.208 148 G HA3 0.466 4.427 3.960 0.001 0.000 0.208 148 G C 0.839 175.885 174.900 0.244 0.000 1.169 148 G CA 0.400 45.589 45.100 0.149 0.000 0.788 148 G HN 1.618 nan 8.290 nan 0.000 0.533 149 A N -0.503 122.448 122.820 0.218 0.000 6.088 149 A HA 0.058 4.378 4.320 0.001 0.000 0.261 149 A C 0.897 178.626 177.584 0.243 0.000 2.138 149 A CA 0.875 53.025 52.037 0.189 0.000 0.708 149 A CB -1.637 17.447 19.000 0.139 0.000 1.068 149 A HN 1.928 nan 8.150 nan 0.000 0.364 150 S N -1.097 114.682 115.700 0.131 0.000 2.718 150 S HA 0.693 5.164 4.470 0.001 0.000 0.300 150 S C 1.275 175.885 174.600 0.016 0.000 1.117 150 S CA 0.567 58.746 58.200 -0.035 0.000 1.002 150 S CB 1.578 64.749 63.200 -0.048 0.000 1.092 150 S HN 2.391 nan 8.310 nan 0.000 0.542 151 S N 0.944 116.553 115.700 -0.152 0.000 2.348 151 S HA -0.152 4.318 4.470 0.001 0.000 0.221 151 S C 1.729 176.231 174.600 -0.163 0.000 1.033 151 S CA 1.728 59.967 58.200 0.064 0.000 1.010 151 S CB -1.833 61.469 63.200 0.170 0.000 0.891 151 S HN 0.797 nan 8.310 nan 0.000 0.442 152 T N 2.457 116.917 114.554 -0.156 0.000 2.684 152 T HA -0.105 4.246 4.350 0.001 0.000 0.267 152 T C 2.062 176.618 174.700 -0.239 0.000 1.036 152 T CA 2.026 63.944 62.100 -0.304 0.000 1.148 152 T CB -1.269 67.577 68.868 -0.037 0.000 0.863 152 T HN 0.631 nan 8.240 nan 0.000 0.436 153 T N 2.676 117.168 114.554 -0.103 0.000 2.665 153 T HA -0.155 4.196 4.350 0.001 0.000 0.268 153 T C 1.965 176.620 174.700 -0.075 0.000 1.035 153 T CA 1.119 63.181 62.100 -0.063 0.000 1.151 153 T CB -0.444 68.421 68.868 -0.005 0.000 0.862 153 T HN 0.397 nan 8.240 nan 0.000 0.438 154 N N 1.155 119.830 118.700 -0.041 0.000 2.166 154 N HA -0.110 4.631 4.740 0.001 0.000 0.186 154 N C 2.304 177.749 175.510 -0.108 0.000 1.019 154 N CA 1.660 54.700 53.050 -0.017 0.000 0.856 154 N CB -0.262 38.289 38.487 0.107 0.000 0.993 154 N HN 0.569 nan 8.380 nan 0.000 0.426 155 S N 0.734 116.251 115.700 -0.306 0.000 2.402 155 S HA -0.086 4.384 4.470 0.001 0.000 0.229 155 S C 1.979 176.482 174.600 -0.161 0.000 1.021 155 S CA 0.562 58.577 58.200 -0.310 0.000 0.974 155 S CB -0.297 62.406 63.200 -0.829 0.000 0.800 155 S HN 0.230 nan 8.310 nan 0.000 0.484 156 L N 1.731 122.851 121.223 -0.171 0.000 2.145 156 L HA 0.461 4.801 4.340 0.001 0.000 0.201 156 L C 2.671 179.469 176.870 -0.120 0.000 1.075 156 L CA 1.423 56.197 54.840 -0.109 0.000 0.773 156 L CB -1.280 40.726 42.059 -0.088 0.000 0.936 156 L HN 0.274 nan 8.230 nan 0.000 0.451 157 A N 1.127 123.874 122.820 -0.123 0.000 1.903 157 A HA -0.169 4.151 4.320 0.001 0.000 0.219 157 A C -0.042 177.418 177.584 -0.207 0.000 1.191 157 A CA 2.362 54.322 52.037 -0.127 0.000 0.638 157 A CB -2.340 16.603 19.000 -0.095 0.000 0.823 157 A HN 0.530 nan 8.150 nan 0.000 0.451 158 P HA -0.052 nan 4.420 nan 0.000 0.219 158 P C 1.595 178.515 177.300 -0.635 0.000 1.150 158 P CA 1.315 64.055 63.100 -0.601 0.000 0.814 158 P CB -0.237 30.791 31.700 -1.120 0.000 0.787 159 V N 1.062 120.699 119.914 -0.461 0.000 2.307 159 V HA -0.196 3.924 4.120 0.001 0.000 0.245 159 V C 2.830 178.897 176.094 -0.045 0.000 1.045 159 V CA 2.309 64.535 62.300 -0.123 0.000 1.024 159 V CB -1.763 30.123 31.823 0.106 0.000 0.651 159 V HN 0.093 nan 8.190 nan 0.000 0.449 160 A N -0.072 122.711 122.820 -0.062 0.000 1.930 160 A HA -0.237 4.083 4.320 0.001 0.000 0.217 160 A C 2.319 179.883 177.584 -0.034 0.000 1.175 160 A CA 2.084 54.106 52.037 -0.025 0.000 0.627 160 A CB -0.470 18.510 19.000 -0.033 0.000 0.815 160 A HN 0.547 nan 8.150 nan 0.000 0.443 161 K N -0.167 120.184 120.400 -0.081 0.000 2.032 161 K HA -0.121 4.199 4.320 0.001 0.000 0.209 161 K C 1.772 178.339 176.600 -0.056 0.000 1.048 161 K CA 1.829 58.069 56.287 -0.078 0.000 0.927 161 K CB -0.330 32.102 32.500 -0.113 0.000 0.712 161 K HN 0.200 nan 8.250 nan 0.000 0.441 162 V N 1.743 121.625 119.914 -0.053 0.000 2.295 162 V HA -0.266 3.854 4.120 0.001 0.000 0.246 162 V C 2.375 178.492 176.094 0.038 0.000 1.049 162 V CA 1.780 64.069 62.300 -0.018 0.000 1.024 162 V CB -0.450 31.387 31.823 0.023 0.000 0.648 162 V HN 0.332 nan 8.190 nan 0.000 0.447 163 L N 0.242 121.535 121.223 0.116 0.000 2.042 163 L HA -0.235 4.106 4.340 0.001 0.000 0.210 163 L C 2.446 179.426 176.870 0.182 0.000 1.076 163 L CA 2.227 57.218 54.840 0.251 0.000 0.749 163 L CB -0.713 41.450 42.059 0.174 0.000 0.893 163 L HN 0.438 nan 8.230 nan 0.000 0.432 164 N N -0.217 118.523 118.700 0.067 0.000 2.135 164 N HA -0.181 4.560 4.740 0.001 0.000 0.186 164 N C 1.490 176.991 175.510 -0.015 0.000 1.027 164 N CA 1.398 54.466 53.050 0.031 0.000 0.849 164 N CB 0.028 38.517 38.487 0.004 0.000 1.002 164 N HN 0.163 nan 8.380 nan 0.000 0.425 165 D N -0.177 120.191 120.400 -0.053 0.000 2.144 165 D HA -0.091 4.550 4.640 0.001 0.000 0.200 165 D C 0.827 177.026 176.300 -0.168 0.000 0.978 165 D CA 1.050 54.993 54.000 -0.095 0.000 0.833 165 D CB -0.235 40.507 40.800 -0.098 0.000 0.961 165 D HN 0.363 nan 8.370 nan 0.000 0.470 166 D N -1.644 118.586 120.400 -0.283 0.000 2.327 166 D HA 0.068 4.708 4.640 0.001 0.000 0.205 166 D C 0.974 176.790 176.300 -0.807 0.000 0.989 166 D CA 0.363 53.995 54.000 -0.613 0.000 0.873 166 D CB 0.203 40.447 40.800 -0.927 0.000 0.955 166 D HN 0.224 nan 8.370 nan 0.000 0.515 167 F N -0.651 119.291 119.950 -0.014 0.000 2.856 167 F HA 0.367 4.894 4.527 0.001 0.000 0.338 167 F C 0.925 176.721 175.800 -0.008 0.000 1.005 167 F CA 0.035 58.030 58.000 -0.008 0.000 1.155 167 F CB 0.613 39.611 39.000 -0.003 0.000 1.010 167 F HN -0.128 nan 8.300 nan 0.000 0.587 168 G N 2.485 111.361 108.800 0.128 0.000 3.445 168 G HA2 -0.110 3.850 3.960 0.001 0.000 0.680 168 G HA3 -0.110 3.850 3.960 0.001 0.000 0.680 168 G C -1.144 173.808 174.900 0.088 0.000 0.972 168 G CA -0.831 44.316 45.100 0.078 0.000 0.798 168 G HN 0.213 nan 8.290 nan 0.000 0.461 169 L N 4.213 125.472 121.223 0.060 0.000 2.278 169 L HA 0.607 4.948 4.340 0.001 0.000 0.287 169 L C 1.214 178.101 176.870 0.029 0.000 1.072 169 L CA 0.079 54.947 54.840 0.047 0.000 0.819 169 L CB 1.443 43.523 42.059 0.036 0.000 1.176 169 L HN 0.460 nan 8.230 nan 0.000 0.435 170 V N 4.072 124.001 119.914 0.025 0.000 2.341 170 V HA 0.119 4.239 4.120 0.001 0.000 0.240 170 V C 0.647 176.747 176.094 0.010 0.000 1.035 170 V CA 1.314 63.623 62.300 0.015 0.000 1.033 170 V CB -0.369 31.462 31.823 0.013 0.000 0.678 170 V HN 0.942 nan 8.190 nan 0.000 0.464 171 E N -1.135 119.071 120.200 0.009 0.000 2.437 171 E HA 0.588 4.938 4.350 0.001 0.000 0.280 171 E C -0.776 175.827 176.600 0.004 0.000 1.044 171 E CA -0.492 55.911 56.400 0.005 0.000 0.826 171 E CB 2.013 31.715 29.700 0.002 0.000 1.358 171 E HN 0.240 nan 8.360 nan 0.000 0.459 172 G N 0.822 109.623 108.800 0.002 0.000 2.755 172 G HA2 0.507 4.467 3.960 0.001 0.000 0.297 172 G HA3 0.507 4.467 3.960 0.001 0.000 0.297 172 G C -1.567 173.332 174.900 -0.002 0.000 1.441 172 G CA -0.807 44.294 45.100 0.001 0.000 0.964 172 G HN 0.356 nan 8.290 nan 0.000 0.540 173 L N 1.663 122.883 121.223 -0.004 0.000 2.334 173 L HA 0.739 5.080 4.340 0.001 0.000 0.273 173 L C 0.134 177.000 176.870 -0.008 0.000 1.013 173 L CA -0.898 53.938 54.840 -0.006 0.000 0.816 173 L CB 2.311 44.366 42.059 -0.007 0.000 1.278 173 L HN 0.559 nan 8.230 nan 0.000 0.431 174 M N 1.627 121.222 119.600 -0.008 0.000 2.465 174 M HA 0.531 5.012 4.480 0.001 0.000 0.316 174 M C -1.425 174.870 176.300 -0.009 0.000 1.121 174 M CA -0.143 55.151 55.300 -0.009 0.000 0.934 174 M CB 2.220 34.817 32.600 -0.006 0.000 1.692 174 M HN 0.495 nan 8.290 nan 0.000 0.444 175 T N 2.198 116.743 114.554 -0.014 0.000 2.840 175 T HA 0.316 4.667 4.350 0.001 0.000 0.287 175 T C -0.694 174.002 174.700 -0.007 0.000 0.991 175 T CA -0.433 61.661 62.100 -0.011 0.000 0.964 175 T CB 1.458 70.314 68.868 -0.020 0.000 0.954 175 T HN 0.708 nan 8.240 nan 0.000 0.438 176 T N 3.360 117.925 114.554 0.018 0.000 2.767 176 T HA 0.562 4.912 4.350 0.001 0.000 0.288 176 T C -0.238 174.473 174.700 0.018 0.000 0.963 176 T CA -0.625 61.503 62.100 0.046 0.000 1.019 176 T CB -0.219 68.726 68.868 0.128 0.000 0.923 176 T HN 0.354 nan 8.240 nan 0.000 0.468 177 I N 6.410 126.971 120.570 -0.015 0.000 2.297 177 I HA 0.365 4.536 4.170 0.001 0.000 0.291 177 I C 0.571 176.668 176.117 -0.034 0.000 1.033 177 I CA -0.270 61.016 61.300 -0.023 0.000 1.253 177 I CB 0.664 38.641 38.000 -0.039 0.000 1.396 177 I HN 0.494 nan 8.210 nan 0.000 0.476 178 N N 4.384 123.075 118.700 -0.014 0.000 2.361 178 N HA 0.591 5.331 4.740 0.001 0.000 0.302 178 N C -0.346 175.146 175.510 -0.029 0.000 1.074 178 N CA -0.566 52.462 53.050 -0.037 0.000 0.850 178 N CB 2.348 40.839 38.487 0.007 0.000 1.228 178 N HN 0.622 nan 8.380 nan 0.000 0.491 179 A N 1.882 124.650 122.820 -0.087 0.000 2.498 179 A HA 0.138 4.458 4.320 0.001 0.000 0.239 179 A C -0.190 177.349 177.584 -0.075 0.000 1.068 179 A CA -0.066 51.897 52.037 -0.125 0.000 0.766 179 A CB -0.501 18.374 19.000 -0.209 0.000 1.003 179 A HN 0.614 nan 8.150 nan 0.000 0.497 180 Y N 1.146 121.442 120.300 -0.005 0.000 2.550 180 Y HA 0.485 5.035 4.550 0.000 0.000 0.343 180 Y C 0.674 176.578 175.900 0.006 0.000 1.245 180 Y CA -0.213 57.887 58.100 0.001 0.000 1.462 180 Y CB -0.011 38.452 38.460 0.005 0.000 1.340 180 Y HN 0.732 nan 8.280 nan 0.000 0.604 181 T N -1.639 113.033 114.554 0.196 0.000 2.888 181 T HA 0.513 4.863 4.350 0.001 0.000 0.288 181 T C 0.974 175.775 174.700 0.167 0.000 1.063 181 T CA -0.592 61.577 62.100 0.116 0.000 1.010 181 T CB 1.255 70.153 68.868 0.051 0.000 1.214 181 T HN 0.917 nan 8.240 nan 0.000 0.533 182 G N 0.262 109.132 108.800 0.116 0.000 2.708 182 G HA2 -0.053 3.907 3.960 0.001 0.000 0.210 182 G HA3 -0.053 3.907 3.960 0.001 0.000 0.210 182 G C 0.875 175.838 174.900 0.106 0.000 1.141 182 G CA 0.656 45.825 45.100 0.114 0.000 0.788 182 G HN 0.916 nan 8.290 nan 0.000 0.531 183 D N -0.463 120.002 120.400 0.107 0.000 2.340 183 D HA 0.004 4.645 4.640 0.001 0.000 0.220 183 D C 0.866 177.298 176.300 0.221 0.000 1.039 183 D CA 0.046 54.129 54.000 0.138 0.000 0.866 183 D CB 0.024 40.891 40.800 0.111 0.000 0.913 183 D HN 0.315 nan 8.370 nan 0.000 0.523 184 Q N 0.205 120.101 119.800 0.159 0.000 2.214 184 Q HA 0.318 4.658 4.340 0.001 0.000 0.251 184 Q C -0.400 175.667 176.000 0.111 0.000 0.936 184 Q CA -0.794 55.089 55.803 0.134 0.000 0.894 184 Q CB 1.119 29.910 28.738 0.088 0.000 1.252 184 Q HN -0.022 nan 8.270 nan 0.000 0.448 185 N N 0.342 119.099 118.700 0.094 0.000 2.518 185 N HA 0.100 4.840 4.740 0.001 0.000 0.283 185 N C 0.423 175.928 175.510 -0.008 0.000 1.119 185 N CA 0.042 53.125 53.050 0.056 0.000 0.983 185 N CB 1.337 39.866 38.487 0.070 0.000 1.139 185 N HN 0.539 nan 8.380 nan 0.000 0.465 186 T N 0.475 115.022 114.554 -0.013 0.000 2.708 186 T HA -0.098 4.252 4.350 0.001 0.000 0.266 186 T C 0.582 175.252 174.700 -0.050 0.000 1.037 186 T CA 1.313 63.386 62.100 -0.045 0.000 1.146 186 T CB 0.072 68.929 68.868 -0.019 0.000 0.865 186 T HN 0.407 nan 8.240 nan 0.000 0.435 187 Q N 1.062 120.848 119.800 -0.023 0.000 2.394 187 Q HA 0.285 4.625 4.340 0.001 0.000 0.273 187 Q C -1.257 174.739 176.000 -0.008 0.000 1.089 187 Q CA -0.711 55.079 55.803 -0.021 0.000 0.812 187 Q CB 1.506 30.235 28.738 -0.014 0.000 1.353 187 Q HN 0.214 nan 8.270 nan 0.000 0.438 188 D N 1.627 122.021 120.400 -0.010 0.000 2.793 188 D HA 0.176 4.816 4.640 0.001 0.000 0.230 188 D C -0.612 175.695 176.300 0.012 0.000 1.139 188 D CA 0.972 54.973 54.000 0.001 0.000 0.838 188 D CB 0.176 40.974 40.800 -0.003 0.000 1.149 188 D HN 0.561 nan 8.370 nan 0.000 0.526 189 A N 3.779 126.616 122.820 0.028 0.000 2.604 189 A HA 0.576 4.896 4.320 0.001 0.000 0.295 189 A C -2.799 174.817 177.584 0.054 0.000 1.067 189 A CA -1.430 50.626 52.037 0.032 0.000 0.683 189 A CB 1.227 20.243 19.000 0.026 0.000 1.281 189 A HN 0.207 nan 8.150 nan 0.000 0.407 190 P HA 0.012 nan 4.420 nan 0.000 0.261 190 P C -0.719 176.629 177.300 0.080 0.000 1.173 190 P CA 0.744 63.877 63.100 0.056 0.000 0.760 190 P CB 0.073 31.791 31.700 0.030 0.000 0.783 191 H N 3.420 122.497 119.070 0.012 0.000 2.463 191 H HA 0.229 4.786 4.556 0.001 0.000 0.332 191 H C 1.088 176.428 175.328 0.021 0.000 1.127 191 H CA -0.594 55.463 56.048 0.016 0.000 1.238 191 H CB 1.155 30.924 29.762 0.012 0.000 1.478 191 H HN 0.351 nan 8.280 nan 0.000 0.499 192 R N 2.751 122.996 120.500 -0.426 0.000 2.189 192 R HA -0.034 4.306 4.340 0.001 0.000 0.218 192 R C 0.651 176.916 176.300 -0.058 0.000 1.074 192 R CA 0.917 56.900 56.100 -0.195 0.000 0.991 192 R CB 0.290 30.467 30.300 -0.204 0.000 0.883 192 R HN 0.537 nan 8.270 nan 0.000 0.457 193 K N -1.004 119.425 120.400 0.048 0.000 2.397 193 K HA 0.167 4.487 4.320 0.001 0.000 0.202 193 K C 0.543 177.273 176.600 0.217 0.000 1.022 193 K CA 0.469 56.870 56.287 0.190 0.000 1.141 193 K CB 1.046 33.687 32.500 0.236 0.000 0.857 193 K HN 0.326 nan 8.250 nan 0.000 0.514 194 G N 2.173 111.109 108.800 0.226 0.000 2.168 194 G HA2 -0.278 3.683 3.960 0.001 0.000 0.263 194 G HA3 -0.278 3.683 3.960 0.001 0.000 0.263 194 G C -0.284 174.666 174.900 0.083 0.000 0.977 194 G CA 0.360 45.537 45.100 0.128 0.000 0.659 194 G HN 0.443 nan 8.290 nan 0.000 0.533 195 D N 0.454 120.891 120.400 0.062 0.000 2.338 195 D HA 0.286 4.927 4.640 0.001 0.000 0.255 195 D C 1.496 177.716 176.300 -0.134 0.000 1.237 195 D CA -0.181 53.744 54.000 -0.125 0.000 0.883 195 D CB 0.441 41.050 40.800 -0.319 0.000 1.087 195 D HN 0.374 nan 8.370 nan 0.000 0.485 196 K N 2.471 122.834 120.400 -0.062 0.000 2.442 196 K HA -0.025 4.296 4.320 0.001 0.000 0.198 196 K C 1.636 178.203 176.600 -0.055 0.000 1.042 196 K CA 0.703 56.968 56.287 -0.037 0.000 0.958 196 K CB 0.609 33.098 32.500 -0.018 0.000 0.766 196 K HN 0.292 nan 8.250 nan 0.000 0.474 197 R N -0.329 120.116 120.500 -0.092 0.000 2.142 197 R HA 0.167 4.507 4.340 0.001 0.000 0.204 197 R C 1.918 178.152 176.300 -0.109 0.000 1.059 197 R CA 0.198 56.250 56.100 -0.080 0.000 1.055 197 R CB 0.186 30.447 30.300 -0.064 0.000 0.976 197 R HN -0.021 nan 8.270 nan 0.000 0.483 198 R N 0.727 121.101 120.500 -0.210 0.000 2.237 198 R HA 0.046 4.386 4.340 0.001 0.000 0.219 198 R C 2.017 178.221 176.300 -0.160 0.000 1.080 198 R CA 0.825 56.774 56.100 -0.253 0.000 0.995 198 R CB -0.128 29.893 30.300 -0.465 0.000 0.875 198 R HN 0.164 nan 8.270 nan 0.000 0.462 199 A N 1.467 124.214 122.820 -0.121 0.000 1.986 199 A HA -0.136 4.184 4.320 0.001 0.000 0.220 199 A C 0.898 178.500 177.584 0.030 0.000 1.171 199 A CA 1.106 53.173 52.037 0.051 0.000 0.640 199 A CB -0.147 18.881 19.000 0.046 0.000 0.811 199 A HN 0.062 nan 8.150 nan 0.000 0.451 200 R N -0.566 119.928 120.500 -0.011 0.000 2.582 200 R HA 0.465 4.806 4.340 0.001 0.000 0.271 200 R C 0.333 176.614 176.300 -0.032 0.000 1.078 200 R CA 0.174 56.263 56.100 -0.019 0.000 1.127 200 R CB -0.282 30.002 30.300 -0.027 0.000 1.038 200 R HN 0.253 nan 8.270 nan 0.000 0.500 201 A N 1.781 124.575 122.820 -0.042 0.000 2.550 201 A HA 0.160 4.480 4.320 0.001 0.000 0.263 201 A C 1.462 178.974 177.584 -0.120 0.000 1.065 201 A CA 0.741 52.734 52.037 -0.074 0.000 0.786 201 A CB -0.263 18.697 19.000 -0.067 0.000 0.985 201 A HN 0.830 nan 8.150 nan 0.000 0.518 202 A N 3.144 125.854 122.820 -0.183 0.000 1.940 202 A HA 0.107 4.428 4.320 0.001 0.000 0.219 202 A C 2.020 179.342 177.584 -0.436 0.000 1.176 202 A CA 2.053 53.916 52.037 -0.291 0.000 0.631 202 A CB -0.337 18.427 19.000 -0.393 0.000 0.814 202 A HN 1.796 nan 8.150 nan 0.000 0.446 203 A N -1.289 121.247 122.820 -0.474 0.000 2.423 203 A HA 0.329 4.650 4.320 0.001 0.000 0.246 203 A C 0.916 178.419 177.584 -0.135 0.000 1.278 203 A CA 0.186 51.998 52.037 -0.376 0.000 0.903 203 A CB 0.131 18.896 19.000 -0.391 0.000 0.997 203 A HN 0.316 nan 8.150 nan 0.000 0.510 204 E N -0.097 120.037 120.200 -0.110 0.000 2.660 204 E HA 0.175 4.525 4.350 0.001 0.000 0.216 204 E C -1.023 175.555 176.600 -0.036 0.000 0.986 204 E CA 0.004 56.370 56.400 -0.056 0.000 1.037 204 E CB 0.124 29.792 29.700 -0.052 0.000 1.041 204 E HN 0.667 nan 8.360 nan 0.000 0.480 205 N N 0.045 118.725 118.700 -0.034 0.000 2.396 205 N HA 0.395 5.135 4.740 0.001 0.000 0.275 205 N C -0.978 174.531 175.510 -0.001 0.000 1.218 205 N CA -0.576 52.463 53.050 -0.018 0.000 0.812 205 N CB 2.212 40.683 38.487 -0.026 0.000 1.592 205 N HN -0.135 nan 8.380 nan 0.000 0.480 206 I N 1.981 122.553 120.570 0.002 0.000 2.352 206 I HA 0.299 4.470 4.170 0.001 0.000 0.290 206 I C -0.525 175.592 176.117 0.001 0.000 1.036 206 I CA -0.052 61.253 61.300 0.008 0.000 1.336 206 I CB 0.299 38.303 38.000 0.006 0.000 1.407 206 I HN 0.332 nan 8.210 nan 0.000 0.497 207 I N 8.970 129.543 120.570 0.004 0.000 2.437 207 I HA 0.301 4.471 4.170 0.001 0.000 0.279 207 I C -2.311 173.802 176.117 -0.006 0.000 1.028 207 I CA -2.024 59.273 61.300 -0.005 0.000 1.142 207 I CB 1.317 39.311 38.000 -0.009 0.000 1.266 207 I HN 0.251 nan 8.210 nan 0.000 0.461 208 P HA 0.070 nan 4.420 nan 0.000 0.266 208 P C -0.786 176.504 177.300 -0.017 0.000 1.195 208 P CA 0.083 63.176 63.100 -0.011 0.000 0.768 208 P CB 0.519 32.212 31.700 -0.012 0.000 0.838 209 N N -0.266 118.427 118.700 -0.012 0.000 2.598 209 N HA 0.201 4.941 4.740 0.001 0.000 0.263 209 N C -0.983 174.521 175.510 -0.010 0.000 1.254 209 N CA -0.430 52.610 53.050 -0.017 0.000 0.863 209 N CB 1.708 40.182 38.487 -0.021 0.000 1.586 209 N HN 0.393 nan 8.380 nan 0.000 0.491 210 S N 0.181 115.874 115.700 -0.013 0.000 2.603 210 S HA 0.524 4.994 4.470 0.001 0.000 0.268 210 S C -0.024 174.575 174.600 -0.003 0.000 1.317 210 S CA -0.049 58.146 58.200 -0.007 0.000 1.012 210 S CB 1.713 64.908 63.200 -0.009 0.000 0.926 210 S HN 0.538 nan 8.310 nan 0.000 0.539 211 T N -0.251 114.303 114.554 -0.000 0.000 3.012 211 T HA 0.562 4.912 4.350 0.001 0.000 0.330 211 T C 0.469 175.170 174.700 0.000 0.000 1.321 211 T CA -0.122 61.979 62.100 0.002 0.000 1.067 211 T CB 0.964 69.838 68.868 0.011 0.000 1.235 211 T HN 0.967 nan 8.240 nan 0.000 0.479 212 G N 1.205 110.004 108.800 -0.001 0.000 3.233 212 G HA2 0.440 4.400 3.960 0.001 0.000 0.234 212 G HA3 0.440 4.400 3.960 0.001 0.000 0.234 212 G C 1.451 176.350 174.900 -0.002 0.000 1.137 212 G CA 0.655 45.755 45.100 -0.001 0.000 0.763 212 G HN 0.982 nan 8.290 nan 0.000 0.549 213 A N 1.237 124.053 122.820 -0.005 0.000 1.883 213 A HA 0.205 4.525 4.320 0.001 0.000 0.217 213 A C 2.707 180.283 177.584 -0.014 0.000 1.186 213 A CA 2.291 54.320 52.037 -0.013 0.000 0.624 213 A CB -0.577 18.410 19.000 -0.023 0.000 0.822 213 A HN 0.648 nan 8.150 nan 0.000 0.444 214 A N -0.661 122.153 122.820 -0.011 0.000 1.874 214 A HA -0.026 4.295 4.320 0.001 0.000 0.214 214 A C 2.100 179.680 177.584 -0.007 0.000 1.189 214 A CA 1.582 53.613 52.037 -0.011 0.000 0.615 214 A CB -0.367 18.629 19.000 -0.008 0.000 0.830 214 A HN 0.489 nan 8.150 nan 0.000 0.443 215 K N -0.296 120.101 120.400 -0.004 0.000 2.097 215 K HA -0.030 4.291 4.320 0.001 0.000 0.206 215 K C 1.471 178.070 176.600 -0.002 0.000 1.049 215 K CA 1.249 57.534 56.287 -0.003 0.000 0.933 215 K CB -0.194 32.306 32.500 -0.001 0.000 0.717 215 K HN 0.401 nan 8.250 nan 0.000 0.442 216 A N 0.436 123.255 122.820 -0.001 0.000 2.507 216 A HA 0.118 4.438 4.320 0.001 0.000 0.270 216 A C 1.376 178.959 177.584 -0.002 0.000 1.318 216 A CA -0.204 51.833 52.037 0.001 0.000 0.924 216 A CB -0.215 18.788 19.000 0.005 0.000 1.061 216 A HN 0.200 nan 8.150 nan 0.000 0.516 217 I N 0.181 120.747 120.570 -0.007 0.000 2.454 217 I HA -0.111 4.059 4.170 0.001 0.000 0.254 217 I C 2.208 178.317 176.117 -0.013 0.000 1.156 217 I CA 1.597 62.889 61.300 -0.013 0.000 1.433 217 I CB -0.289 37.700 38.000 -0.018 0.000 1.082 217 I HN 0.297 nan 8.210 nan 0.000 0.432 218 G N 0.086 108.880 108.800 -0.009 0.000 2.462 218 G HA2 -0.284 3.676 3.960 0.001 0.000 0.220 218 G HA3 -0.284 3.676 3.960 0.001 0.000 0.220 218 G C 1.748 176.643 174.900 -0.007 0.000 1.121 218 G CA 0.743 45.838 45.100 -0.009 0.000 0.758 218 G HN 0.403 nan 8.290 nan 0.000 0.559 219 K N -0.362 120.037 120.400 -0.002 0.000 2.211 219 K HA 0.036 4.357 4.320 0.001 0.000 0.203 219 K C 2.405 179.005 176.600 -0.000 0.000 1.050 219 K CA 1.196 57.485 56.287 0.003 0.000 0.945 219 K CB 0.027 32.535 32.500 0.012 0.000 0.732 219 K HN 0.352 nan 8.250 nan 0.000 0.451 220 V N -0.350 119.559 119.914 -0.008 0.000 3.048 220 V HA 0.215 4.336 4.120 0.001 0.000 0.241 220 V C 0.499 176.573 176.094 -0.034 0.000 1.129 220 V CA 0.118 62.407 62.300 -0.018 0.000 1.128 220 V CB 0.405 32.219 31.823 -0.014 0.000 0.849 220 V HN 0.193 nan 8.190 nan 0.000 0.475 221 I N 0.635 121.185 120.570 -0.033 0.000 2.502 221 I HA 0.543 4.713 4.170 0.001 0.000 0.276 221 I C -1.983 174.117 176.117 -0.028 0.000 1.057 221 I CA -2.141 59.137 61.300 -0.038 0.000 1.163 221 I CB 1.982 39.953 38.000 -0.048 0.000 1.288 221 I HN 0.008 nan 8.210 nan 0.000 0.479 222 P HA -0.183 nan 4.420 nan 0.000 0.216 222 P C 0.904 178.194 177.300 -0.017 0.000 1.150 222 P CA 1.559 64.648 63.100 -0.018 0.000 0.843 222 P CB 0.234 31.922 31.700 -0.019 0.000 0.787 223 E N -0.289 119.899 120.200 -0.021 0.000 2.219 223 E HA -0.167 4.183 4.350 0.001 0.000 0.198 223 E C 1.660 178.252 176.600 -0.014 0.000 0.998 223 E CA 1.085 57.474 56.400 -0.018 0.000 0.818 223 E CB -0.918 28.769 29.700 -0.023 0.000 0.741 223 E HN 0.480 nan 8.360 nan 0.000 0.477 224 I N -1.821 118.741 120.570 -0.014 0.000 3.927 224 I HA 0.251 4.421 4.170 0.001 0.000 0.332 224 I C -0.060 176.052 176.117 -0.008 0.000 1.485 224 I CA -0.669 60.625 61.300 -0.009 0.000 1.131 224 I CB 0.194 38.188 38.000 -0.010 0.000 1.092 224 I HN -0.259 nan 8.210 nan 0.000 0.410 225 D N 2.419 122.813 120.400 -0.009 0.000 2.531 225 D HA 0.237 4.878 4.640 0.001 0.000 0.239 225 D C 1.581 177.878 176.300 -0.004 0.000 1.144 225 D CA 1.976 55.972 54.000 -0.006 0.000 0.869 225 D CB 0.683 41.479 40.800 -0.006 0.000 1.160 225 D HN 0.577 nan 8.370 nan 0.000 0.484 226 G N 3.724 112.522 108.800 -0.003 0.000 2.189 226 G HA2 -0.372 3.588 3.960 0.001 0.000 0.267 226 G HA3 -0.372 3.588 3.960 0.001 0.000 0.267 226 G C 1.049 175.948 174.900 -0.002 0.000 0.975 226 G CA 0.683 45.782 45.100 -0.002 0.000 0.644 226 G HN 0.603 nan 8.290 nan 0.000 0.537 227 K N -0.705 119.694 120.400 -0.002 0.000 2.393 227 K HA 0.415 4.736 4.320 0.001 0.000 0.193 227 K C 0.816 177.416 176.600 -0.001 0.000 1.026 227 K CA 0.241 56.528 56.287 -0.000 0.000 1.064 227 K CB 0.323 32.823 32.500 0.001 0.000 0.833 227 K HN 0.397 nan 8.250 nan 0.000 0.521 228 L N 0.355 121.576 121.223 -0.002 0.000 2.354 228 L HA 0.426 4.767 4.340 0.001 0.000 0.269 228 L C -0.804 176.064 176.870 -0.003 0.000 1.005 228 L CA -0.940 53.898 54.840 -0.003 0.000 0.819 228 L CB 1.837 43.893 42.059 -0.005 0.000 1.311 228 L HN -0.095 nan 8.230 nan 0.000 0.423 229 D N -0.181 120.217 120.400 -0.004 0.000 2.596 229 D HA 0.824 5.464 4.640 0.001 0.000 0.262 229 D C -0.798 175.500 176.300 -0.004 0.000 1.210 229 D CA 0.124 54.122 54.000 -0.003 0.000 0.873 229 D CB 2.933 43.731 40.800 -0.003 0.000 1.408 229 D HN 0.730 nan 8.370 nan 0.000 0.441 230 G N -1.311 107.487 108.800 -0.003 0.000 2.320 230 G HA2 0.548 4.509 3.960 0.001 0.000 0.297 230 G HA3 0.548 4.509 3.960 0.001 0.000 0.297 230 G C -0.913 173.986 174.900 -0.001 0.000 1.344 230 G CA 0.010 45.108 45.100 -0.003 0.000 0.851 230 G HN 0.691 nan 8.290 nan 0.000 0.567 231 G N -1.544 107.256 108.800 -0.000 0.000 2.975 231 G HA2 1.010 4.970 3.960 0.001 0.000 0.291 231 G HA3 1.010 4.970 3.960 0.001 0.000 0.291 231 G C -0.714 174.191 174.900 0.008 0.000 1.334 231 G CA 0.426 45.528 45.100 0.002 0.000 0.843 231 G HN 1.960 nan 8.290 nan 0.000 0.548 232 A N -0.757 122.069 122.820 0.009 0.000 2.380 232 A HA 0.811 5.132 4.320 0.001 0.000 0.315 232 A C -1.021 176.568 177.584 0.008 0.000 1.101 232 A CA -0.571 51.476 52.037 0.016 0.000 0.771 232 A CB 1.929 20.943 19.000 0.024 0.000 1.287 232 A HN 0.363 nan 8.150 nan 0.000 0.436 233 Q N 1.746 121.552 119.800 0.010 0.000 2.327 233 Q HA 0.338 4.678 4.340 0.001 0.000 0.270 233 Q C -0.940 175.071 176.000 0.019 0.000 1.022 233 Q CA -0.416 55.392 55.803 0.009 0.000 0.773 233 Q CB 1.910 30.650 28.738 0.003 0.000 1.251 233 Q HN 0.706 nan 8.270 nan 0.000 0.457 234 R N 1.224 121.740 120.500 0.027 0.000 2.297 234 R HA 0.585 4.925 4.340 0.001 0.000 0.308 234 R C 0.382 176.720 176.300 0.065 0.000 1.029 234 R CA -0.439 55.692 56.100 0.052 0.000 0.929 234 R CB 1.011 31.349 30.300 0.064 0.000 1.046 234 R HN 0.460 nan 8.270 nan 0.000 0.461 235 V N -0.325 119.644 119.914 0.091 0.000 3.141 235 V HA 0.571 4.691 4.120 0.001 0.000 0.312 235 V C -2.614 173.593 176.094 0.188 0.000 1.157 235 V CA -2.669 59.689 62.300 0.097 0.000 1.041 235 V CB 2.573 34.433 31.823 0.062 0.000 1.071 235 V HN 0.459 nan 8.190 nan 0.000 0.441 236 P HA 0.314 nan 4.420 nan 0.000 0.220 236 P C -0.422 177.034 177.300 0.260 0.000 1.806 236 P CA 0.078 63.343 63.100 0.275 0.000 0.976 236 P CB -0.030 31.739 31.700 0.114 0.000 1.952 237 V N -2.440 117.580 119.914 0.177 0.000 2.715 237 V HA 0.796 4.916 4.120 0.001 0.000 0.310 237 V C 1.025 176.952 176.094 -0.277 0.000 1.054 237 V CA -0.725 61.590 62.300 0.023 0.000 0.928 237 V CB 1.697 33.513 31.823 -0.011 0.000 1.007 237 V HN 0.057 nan 8.190 nan 0.000 0.437 238 A N 2.509 125.130 122.820 -0.332 0.000 2.123 238 A HA 0.443 4.763 4.320 0.001 0.000 0.214 238 A C 1.125 178.446 177.584 -0.439 0.000 1.152 238 A CA 1.242 52.879 52.037 -0.668 0.000 0.728 238 A CB -0.122 18.705 19.000 -0.288 0.000 0.814 238 A HN 1.180 nan 8.150 nan 0.000 0.464 239 T N -2.202 112.203 114.554 -0.249 0.000 2.886 239 T HA 0.534 4.884 4.350 0.001 0.000 0.330 239 T C -0.803 173.826 174.700 -0.119 0.000 1.488 239 T CA 0.621 62.618 62.100 -0.172 0.000 1.054 239 T CB 1.237 70.038 68.868 -0.113 0.000 1.348 239 T HN 1.881 nan 8.240 nan 0.000 0.489 240 G N 1.954 110.686 108.800 -0.114 0.000 3.233 240 G HA2 0.328 4.288 3.960 0.001 0.000 0.686 240 G HA3 0.328 4.288 3.960 0.001 0.000 0.686 240 G C -0.752 174.074 174.900 -0.123 0.000 1.153 240 G CA -0.147 44.902 45.100 -0.086 0.000 0.853 240 G HN 0.944 nan 8.290 nan 0.000 0.582 241 S N -0.116 115.444 115.700 -0.234 0.000 2.651 241 S HA 0.871 5.342 4.470 0.001 0.000 0.279 241 S C -1.123 173.328 174.600 -0.248 0.000 1.148 241 S CA -0.770 57.198 58.200 -0.386 0.000 0.837 241 S CB 2.125 64.759 63.200 -0.944 0.000 1.138 241 S HN 1.743 nan 8.310 nan 0.000 0.478 242 L N 1.396 122.492 121.223 -0.211 0.000 2.470 242 L HA 0.629 4.970 4.340 0.001 0.000 0.268 242 L C -1.078 175.760 176.870 -0.054 0.000 0.964 242 L CA 0.160 54.839 54.840 -0.268 0.000 0.839 242 L CB 2.025 43.692 42.059 -0.653 0.000 1.276 242 L HN 0.667 nan 8.230 nan 0.000 0.403 243 T N 3.922 118.504 114.554 0.047 0.000 2.743 243 T HA 0.419 4.769 4.350 0.001 0.000 0.292 243 T C -0.543 174.107 174.700 -0.085 0.000 0.972 243 T CA -0.340 61.785 62.100 0.042 0.000 0.967 243 T CB 0.494 69.410 68.868 0.081 0.000 0.926 243 T HN 0.544 nan 8.240 nan 0.000 0.459 244 E N 2.343 122.492 120.200 -0.085 0.000 2.175 244 E HA 0.449 4.799 4.350 0.001 0.000 0.278 244 E C -1.002 175.571 176.600 -0.045 0.000 0.969 244 E CA -0.859 55.486 56.400 -0.092 0.000 0.796 244 E CB 1.705 31.346 29.700 -0.099 0.000 1.104 244 E HN 0.231 nan 8.360 nan 0.000 0.395 245 L N 2.690 123.895 121.223 -0.031 0.000 2.349 245 L HA 0.338 4.679 4.340 0.001 0.000 0.278 245 L C -0.911 175.955 176.870 -0.006 0.000 0.996 245 L CA -0.134 54.702 54.840 -0.007 0.000 0.825 245 L CB 1.985 44.056 42.059 0.019 0.000 1.243 245 L HN 0.361 nan 8.230 nan 0.000 0.412 246 T N 5.071 119.620 114.554 -0.009 0.000 2.772 246 T HA 0.663 5.013 4.350 0.001 0.000 0.288 246 T C -0.604 174.092 174.700 -0.006 0.000 0.994 246 T CA -0.388 61.706 62.100 -0.011 0.000 0.951 246 T CB 0.974 69.832 68.868 -0.015 0.000 0.933 246 T HN 0.490 nan 8.240 nan 0.000 0.447 247 V N 1.212 121.122 119.914 -0.006 0.000 2.914 247 V HA 0.834 4.954 4.120 0.001 0.000 0.314 247 V C -0.474 175.614 176.094 -0.010 0.000 1.084 247 V CA -1.052 61.246 62.300 -0.003 0.000 0.963 247 V CB 1.907 33.734 31.823 0.007 0.000 1.025 247 V HN 0.498 nan 8.190 nan 0.000 0.432 248 V N 4.445 124.357 119.914 -0.004 0.000 2.383 248 V HA 0.459 4.579 4.120 0.001 0.000 0.275 248 V C 0.138 176.236 176.094 0.005 0.000 1.036 248 V CA -0.296 62.002 62.300 -0.004 0.000 0.889 248 V CB 0.941 32.764 31.823 -0.001 0.000 0.985 248 V HN 0.762 nan 8.190 nan 0.000 0.459 249 L N 3.369 124.592 121.223 0.000 0.000 2.375 249 L HA 0.459 4.799 4.340 0.001 0.000 0.268 249 L C 1.429 178.323 176.870 0.039 0.000 1.058 249 L CA -0.433 54.425 54.840 0.029 0.000 0.803 249 L CB 1.333 43.396 42.059 0.007 0.000 1.212 249 L HN 0.607 nan 8.230 nan 0.000 0.451 250 E N 0.664 120.903 120.200 0.064 0.000 2.077 250 E HA -0.090 4.261 4.350 0.001 0.000 0.193 250 E C -0.037 176.598 176.600 0.059 0.000 0.989 250 E CA 1.095 57.527 56.400 0.054 0.000 0.800 250 E CB 0.214 29.945 29.700 0.052 0.000 0.746 250 E HN 0.418 nan 8.360 nan 0.000 0.452 251 K N 0.674 121.132 120.400 0.097 0.000 2.185 251 K HA 0.122 4.443 4.320 0.001 0.000 0.271 251 K C 0.433 177.062 176.600 0.048 0.000 1.013 251 K CA -0.016 56.328 56.287 0.095 0.000 0.943 251 K CB 1.240 33.850 32.500 0.183 0.000 0.998 251 K HN -0.113 nan 8.250 nan 0.000 0.468 252 Q N 0.502 120.321 119.800 0.032 0.000 2.140 252 Q HA 0.062 4.402 4.340 0.001 0.000 0.227 252 Q C -0.515 175.485 176.000 -0.000 0.000 0.798 252 Q CA 0.362 56.168 55.803 0.005 0.000 0.987 252 Q CB 0.777 29.519 28.738 0.007 0.000 1.161 252 Q HN 0.459 nan 8.270 nan 0.000 0.480 253 D N 0.272 120.681 120.400 0.015 0.000 2.587 253 D HA 0.069 4.709 4.640 0.001 0.000 0.233 253 D C -0.298 176.007 176.300 0.008 0.000 1.213 253 D CA 0.031 54.038 54.000 0.013 0.000 0.827 253 D CB 0.507 41.322 40.800 0.024 0.000 1.006 253 D HN 0.172 nan 8.370 nan 0.000 0.490 254 V N -0.289 119.606 119.914 -0.030 0.000 2.732 254 V HA 0.677 4.798 4.120 0.001 0.000 0.297 254 V C 0.300 176.347 176.094 -0.078 0.000 1.060 254 V CA -0.223 62.025 62.300 -0.087 0.000 1.038 254 V CB 1.372 33.005 31.823 -0.316 0.000 1.003 254 V HN 0.174 nan 8.190 nan 0.000 0.481 255 T N 1.141 115.661 114.554 -0.058 0.000 2.907 255 T HA 0.539 4.889 4.350 0.001 0.000 0.290 255 T C 0.770 175.457 174.700 -0.021 0.000 1.066 255 T CA -0.075 62.010 62.100 -0.026 0.000 1.012 255 T CB 1.371 70.245 68.868 0.009 0.000 1.184 255 T HN 0.527 nan 8.240 nan 0.000 0.522 256 V N 0.721 120.638 119.914 0.005 0.000 2.287 256 V HA -0.128 3.993 4.120 0.001 0.000 0.248 256 V C 2.757 178.894 176.094 0.072 0.000 1.053 256 V CA 2.524 64.845 62.300 0.037 0.000 1.027 256 V CB -0.840 31.007 31.823 0.041 0.000 0.646 256 V HN 1.045 nan 8.190 nan 0.000 0.447 257 E N -0.438 119.801 120.200 0.065 0.000 2.285 257 E HA -0.163 4.187 4.350 0.001 0.000 0.194 257 E C 2.160 178.813 176.600 0.087 0.000 0.997 257 E CA 0.971 57.419 56.400 0.081 0.000 0.845 257 E CB -0.111 29.627 29.700 0.063 0.000 0.782 257 E HN 0.665 nan 8.360 nan 0.000 0.491 258 Q N -0.655 119.199 119.800 0.090 0.000 2.046 258 Q HA -0.091 4.249 4.340 0.001 0.000 0.200 258 Q C 2.195 178.326 176.000 0.218 0.000 0.975 258 Q CA 1.615 57.509 55.803 0.153 0.000 0.836 258 Q CB 0.008 28.867 28.738 0.202 0.000 0.896 258 Q HN 0.181 nan 8.270 nan 0.000 0.428 259 V N 1.907 121.902 119.914 0.136 0.000 2.255 259 V HA -0.306 3.814 4.120 0.001 0.000 0.247 259 V C 1.741 177.907 176.094 0.120 0.000 1.051 259 V CA 1.990 64.366 62.300 0.127 0.000 1.018 259 V CB -0.626 31.202 31.823 0.009 0.000 0.641 259 V HN 0.415 nan 8.190 nan 0.000 0.445 260 N N -0.292 118.507 118.700 0.166 0.000 2.166 260 N HA -0.137 4.603 4.740 0.001 0.000 0.186 260 N C 1.837 177.392 175.510 0.074 0.000 1.019 260 N CA 1.050 54.245 53.050 0.242 0.000 0.856 260 N CB -0.338 38.371 38.487 0.370 0.000 0.993 260 N HN 0.469 nan 8.380 nan 0.000 0.426 261 E N 1.064 121.281 120.200 0.028 0.000 2.077 261 E HA -0.050 4.300 4.350 0.001 0.000 0.193 261 E C 1.900 178.433 176.600 -0.112 0.000 0.989 261 E CA 0.797 57.153 56.400 -0.072 0.000 0.800 261 E CB -0.286 29.402 29.700 -0.019 0.000 0.746 261 E HN 0.321 nan 8.360 nan 0.000 0.452 262 A N 1.312 124.113 122.820 -0.032 0.000 1.877 262 A HA -0.193 4.127 4.320 0.001 0.000 0.216 262 A C 2.211 179.730 177.584 -0.108 0.000 1.186 262 A CA 1.687 53.694 52.037 -0.049 0.000 0.620 262 A CB -0.379 18.651 19.000 0.048 0.000 0.822 262 A HN 0.130 nan 8.150 nan 0.000 0.443 263 M N -0.341 119.144 119.600 -0.191 0.000 2.065 263 M HA -0.152 4.328 4.480 0.001 0.000 0.259 263 M C 2.152 178.240 176.300 -0.353 0.000 1.069 263 M CA 2.134 57.249 55.300 -0.308 0.000 1.110 263 M CB -1.325 30.736 32.600 -0.898 0.000 1.328 263 M HN 0.553 nan 8.290 nan 0.000 0.405 264 K N 0.542 120.592 120.400 -0.583 0.000 2.074 264 K HA -0.194 4.126 4.320 0.001 0.000 0.209 264 K C 1.579 177.931 176.600 -0.413 0.000 1.048 264 K CA 1.881 57.649 56.287 -0.865 0.000 0.926 264 K CB -0.175 31.560 32.500 -1.276 0.000 0.713 264 K HN 0.477 nan 8.250 nan 0.000 0.444 265 N N -0.437 118.101 118.700 -0.269 0.000 2.309 265 N HA -0.121 4.619 4.740 0.001 0.000 0.182 265 N C 1.410 176.865 175.510 -0.091 0.000 1.018 265 N CA 0.718 53.675 53.050 -0.154 0.000 0.876 265 N CB -0.023 38.394 38.487 -0.117 0.000 0.972 265 N HN 0.233 nan 8.380 nan 0.000 0.434 266 A N 0.936 123.721 122.820 -0.059 0.000 2.218 266 A HA 0.079 4.400 4.320 0.001 0.000 0.209 266 A C 0.943 178.605 177.584 0.130 0.000 1.168 266 A CA -0.250 51.826 52.037 0.065 0.000 0.804 266 A CB -0.121 18.979 19.000 0.166 0.000 0.834 266 A HN 0.286 nan 8.150 nan 0.000 0.482 267 S N 1.371 117.037 115.700 -0.055 0.000 2.568 267 S HA 0.387 4.857 4.470 0.001 0.000 0.282 267 S C -0.030 174.596 174.600 0.042 0.000 1.338 267 S CA 0.195 58.331 58.200 -0.106 0.000 1.045 267 S CB 0.428 63.485 63.200 -0.239 0.000 0.873 267 S HN 0.788 nan 8.310 nan 0.000 0.516 268 N N -0.469 118.305 118.700 0.124 0.000 3.449 268 N HA 0.163 4.904 4.740 0.001 0.000 0.312 268 N C 0.438 176.120 175.510 0.285 0.000 1.557 268 N CA -0.340 52.818 53.050 0.180 0.000 0.864 268 N CB -0.034 38.558 38.487 0.175 0.000 1.799 268 N HN 0.543 nan 8.380 nan 0.000 0.554 269 E N -0.249 120.105 120.200 0.255 0.000 2.267 269 E HA -0.088 4.262 4.350 0.001 0.000 0.197 269 E C 0.307 177.115 176.600 0.346 0.000 0.998 269 E CA 1.730 58.284 56.400 0.257 0.000 0.830 269 E CB -0.380 29.411 29.700 0.150 0.000 0.751 269 E HN 0.458 nan 8.360 nan 0.000 0.491 270 S N -0.646 115.283 115.700 0.381 0.000 2.497 270 S HA 0.153 4.624 4.470 0.001 0.000 0.218 270 S C -0.242 174.655 174.600 0.495 0.000 1.023 270 S CA -0.396 58.041 58.200 0.395 0.000 0.913 270 S CB 0.170 63.569 63.200 0.331 0.000 0.800 270 S HN 0.280 nan 8.310 nan 0.000 0.505 271 F N 2.678 122.755 119.950 0.212 0.000 2.532 271 F HA 0.668 5.196 4.527 0.001 0.000 0.365 271 F C 0.264 175.977 175.800 -0.146 0.000 1.112 271 F CA -1.717 56.322 58.000 0.065 0.000 1.082 271 F CB 0.209 39.245 39.000 0.060 0.000 1.319 271 F HN 0.020 nan 8.300 nan 0.000 0.457 272 G N 3.612 111.997 108.800 -0.692 0.000 2.562 272 G HA2 0.316 4.277 3.960 0.001 0.000 0.275 272 G HA3 0.316 4.277 3.960 0.001 0.000 0.275 272 G C -2.176 172.355 174.900 -0.616 0.000 1.196 272 G CA -0.270 44.100 45.100 -1.216 0.000 0.908 272 G HN 0.613 nan 8.290 nan 0.000 0.524 273 Y N -0.754 119.251 120.300 -0.492 0.000 2.512 273 Y HA 0.634 5.185 4.550 0.001 0.000 0.348 273 Y C -0.273 175.577 175.900 -0.084 0.000 0.990 273 Y CA -0.715 57.250 58.100 -0.226 0.000 1.033 273 Y CB 2.679 41.010 38.460 -0.215 0.000 1.259 273 Y HN 0.757 nan 8.280 nan 0.000 0.461 274 T N 3.837 118.063 114.554 -0.547 0.000 2.982 274 T HA 0.321 4.671 4.350 0.001 0.000 0.321 274 T C -0.793 173.632 174.700 -0.459 0.000 1.229 274 T CA -0.511 61.383 62.100 -0.343 0.000 1.044 274 T CB 1.388 70.175 68.868 -0.135 0.000 1.184 274 T HN 0.842 nan 8.240 nan 0.000 0.477 275 E N 1.801 121.862 120.200 -0.230 0.000 2.558 275 E HA 0.186 4.537 4.350 0.001 0.000 0.205 275 E C -0.786 175.779 176.600 -0.058 0.000 1.006 275 E CA -0.350 55.974 56.400 -0.126 0.000 0.961 275 E CB 0.491 30.180 29.700 -0.018 0.000 1.044 275 E HN 0.480 nan 8.360 nan 0.000 0.465 276 D N 1.502 121.866 120.400 -0.060 0.000 2.177 276 D HA 0.068 4.708 4.640 0.001 0.000 0.247 276 D C -0.096 176.182 176.300 -0.036 0.000 1.063 276 D CA -0.196 53.779 54.000 -0.041 0.000 0.867 276 D CB 1.114 41.886 40.800 -0.046 0.000 1.168 276 D HN -0.004 nan 8.370 nan 0.000 0.445 277 E N 1.776 121.963 120.200 -0.021 0.000 2.323 277 E HA 0.078 4.428 4.350 0.001 0.000 0.313 277 E C 0.390 176.971 176.600 -0.031 0.000 1.236 277 E CA -0.060 56.338 56.400 -0.003 0.000 1.333 277 E CB -0.426 29.276 29.700 0.002 0.000 1.138 277 E HN 0.436 nan 8.360 nan 0.000 0.492 278 I N -1.609 118.914 120.570 -0.079 0.000 2.834 278 I HA 0.420 4.590 4.170 0.001 0.000 0.305 278 I C 0.431 176.368 176.117 -0.300 0.000 1.008 278 I CA -1.020 60.143 61.300 -0.228 0.000 1.273 278 I CB 0.871 38.645 38.000 -0.377 0.000 1.432 278 I HN -0.088 nan 8.210 nan 0.000 0.557 279 V N 0.484 120.140 119.914 -0.429 0.000 3.181 279 V HA 0.473 4.593 4.120 0.001 0.000 0.314 279 V C 1.200 176.838 176.094 -0.761 0.000 1.173 279 V CA 0.062 62.108 62.300 -0.423 0.000 1.052 279 V CB 0.954 32.697 31.823 -0.135 0.000 1.123 279 V HN 1.011 nan 8.190 nan 0.000 0.454 280 S N -0.325 115.101 115.700 -0.457 0.000 2.370 280 S HA -0.200 4.270 4.470 0.001 0.000 0.226 280 S C 1.906 176.345 174.600 -0.268 0.000 1.033 280 S CA 1.895 59.899 58.200 -0.326 0.000 1.011 280 S CB -1.062 62.184 63.200 0.077 0.000 0.852 280 S HN 0.973 nan 8.310 nan 0.000 0.457 281 S N 2.152 117.738 115.700 -0.189 0.000 2.409 281 S HA -0.186 4.285 4.470 0.001 0.000 0.237 281 S C 1.355 175.859 174.600 -0.161 0.000 1.060 281 S CA 1.781 59.897 58.200 -0.142 0.000 1.052 281 S CB -0.751 62.381 63.200 -0.114 0.000 0.871 281 S HN 0.616 nan 8.310 nan 0.000 0.465 282 D N 0.336 120.590 120.400 -0.244 0.000 2.363 282 D HA -0.000 4.640 4.640 0.001 0.000 0.220 282 D C 1.579 177.758 176.300 -0.202 0.000 0.994 282 D CA 0.678 54.544 54.000 -0.224 0.000 0.890 282 D CB 0.045 40.673 40.800 -0.287 0.000 0.906 282 D HN 0.533 nan 8.370 nan 0.000 0.530 283 V N -2.338 117.449 119.914 -0.211 0.000 3.578 283 V HA 0.159 4.280 4.120 0.001 0.000 0.290 283 V C 0.759 176.836 176.094 -0.027 0.000 1.376 283 V CA -0.321 61.925 62.300 -0.091 0.000 1.083 283 V CB -0.014 31.785 31.823 -0.040 0.000 0.911 283 V HN -0.240 nan 8.190 nan 0.000 0.433 284 V N 3.284 123.166 119.914 -0.053 0.000 2.458 284 V HA 0.489 4.609 4.120 0.001 0.000 0.287 284 V C 1.706 177.792 176.094 -0.014 0.000 1.009 284 V CA 1.515 63.796 62.300 -0.031 0.000 1.091 284 V CB -0.411 31.386 31.823 -0.043 0.000 0.960 284 V HN 0.987 nan 8.190 nan 0.000 0.476 285 G N 4.124 112.927 108.800 0.006 0.000 2.176 285 G HA2 -0.263 3.697 3.960 0.001 0.000 0.253 285 G HA3 -0.263 3.697 3.960 0.001 0.000 0.253 285 G C 0.136 175.039 174.900 0.005 0.000 0.979 285 G CA 0.254 45.357 45.100 0.006 0.000 0.641 285 G HN 0.923 nan 8.290 nan 0.000 0.530 286 M N 0.148 119.762 119.600 0.023 0.000 2.228 286 M HA 0.667 5.148 4.480 0.001 0.000 0.326 286 M C 1.358 177.669 176.300 0.018 0.000 1.122 286 M CA 0.743 56.053 55.300 0.016 0.000 1.161 286 M CB 1.099 33.747 32.600 0.081 0.000 1.437 286 M HN 0.393 nan 8.290 nan 0.000 0.465 287 T N -2.012 112.496 114.554 -0.076 0.000 3.054 287 T HA 0.267 4.617 4.350 0.001 0.000 0.255 287 T C 0.090 174.778 174.700 -0.021 0.000 1.035 287 T CA -0.306 61.754 62.100 -0.066 0.000 0.941 287 T CB -0.559 68.237 68.868 -0.120 0.000 1.026 287 T HN 0.657 nan 8.240 nan 0.000 0.533 288 Y N 1.619 121.981 120.300 0.103 0.000 2.610 288 Y HA 0.363 4.913 4.550 0.001 0.000 0.332 288 Y C 2.035 178.039 175.900 0.173 0.000 1.201 288 Y CA -0.218 57.971 58.100 0.149 0.000 1.465 288 Y CB 0.570 39.137 38.460 0.179 0.000 1.283 288 Y HN 0.197 nan 8.280 nan 0.000 0.563 289 G N 1.180 110.189 108.800 0.347 0.000 2.443 289 G HA2 -0.094 3.867 3.960 0.001 0.000 0.219 289 G HA3 -0.094 3.867 3.960 0.001 0.000 0.219 289 G C 0.209 175.282 174.900 0.288 0.000 1.131 289 G CA 0.873 46.131 45.100 0.263 0.000 0.775 289 G HN 0.458 nan 8.290 nan 0.000 0.547 290 S N -1.316 114.615 115.700 0.384 0.000 2.562 290 S HA 0.489 4.959 4.470 0.001 0.000 0.274 290 S C -2.016 172.846 174.600 0.437 0.000 1.160 290 S CA -0.692 57.752 58.200 0.407 0.000 0.933 290 S CB 1.465 64.880 63.200 0.359 0.000 1.100 290 S HN 0.266 nan 8.310 nan 0.000 0.468 291 L N 5.616 127.068 121.223 0.381 0.000 2.324 291 L HA 0.629 4.969 4.340 0.001 0.000 0.274 291 L C -0.939 176.090 176.870 0.265 0.000 1.012 291 L CA -0.463 54.509 54.840 0.220 0.000 0.859 291 L CB 0.472 42.672 42.059 0.235 0.000 1.224 291 L HN 0.700 nan 8.230 nan 0.000 0.429 292 F N 4.124 124.102 119.950 0.048 0.000 2.538 292 F HA 0.235 4.762 4.527 0.001 0.000 0.371 292 F C 0.449 176.209 175.800 -0.067 0.000 1.087 292 F CA 0.316 58.350 58.000 0.056 0.000 1.250 292 F CB 0.504 39.522 39.000 0.031 0.000 1.110 292 F HN 0.571 nan 8.300 nan 0.000 0.570 293 D N 5.496 125.512 120.400 -0.640 0.000 2.477 293 D HA 0.297 4.938 4.640 0.001 0.000 0.239 293 D C 0.768 176.738 176.300 -0.550 0.000 1.102 293 D CA 0.015 53.786 54.000 -0.381 0.000 0.901 293 D CB 1.267 42.004 40.800 -0.104 0.000 1.026 293 D HN 0.692 nan 8.370 nan 0.000 0.515 294 A N 2.651 125.271 122.820 -0.333 0.000 2.032 294 A HA -0.213 4.108 4.320 0.001 0.000 0.221 294 A C 2.032 179.583 177.584 -0.054 0.000 1.165 294 A CA 2.285 54.294 52.037 -0.046 0.000 0.645 294 A CB -0.734 18.254 19.000 -0.020 0.000 0.807 294 A HN 0.617 nan 8.150 nan 0.000 0.453 295 T N -2.929 111.570 114.554 -0.091 0.000 2.995 295 T HA -0.090 4.260 4.350 0.001 0.000 0.269 295 T C 1.553 176.224 174.700 -0.047 0.000 1.091 295 T CA 1.381 63.458 62.100 -0.039 0.000 1.128 295 T CB -0.274 68.585 68.868 -0.015 0.000 0.891 295 T HN 0.650 nan 8.240 nan 0.000 0.492 296 Q N 0.904 120.639 119.800 -0.109 0.000 2.392 296 Q HA 0.143 4.483 4.340 0.001 0.000 0.203 296 Q C 0.106 176.046 176.000 -0.101 0.000 0.917 296 Q CA 0.019 55.752 55.803 -0.117 0.000 0.939 296 Q CB 0.221 28.850 28.738 -0.180 0.000 1.063 296 Q HN 0.423 nan 8.270 nan 0.000 0.516 297 T N 2.364 116.877 114.554 -0.069 0.000 2.902 297 T HA 0.110 4.461 4.350 0.001 0.000 0.301 297 T C 0.078 174.780 174.700 0.004 0.000 1.012 297 T CA 0.425 62.529 62.100 0.006 0.000 1.151 297 T CB 0.417 69.357 68.868 0.120 0.000 0.946 297 T HN 0.059 nan 8.240 nan 0.000 0.542 298 R N 2.052 122.550 120.500 -0.002 0.000 2.621 298 R HA 0.521 4.861 4.340 0.001 0.000 0.284 298 R C -1.514 174.776 176.300 -0.016 0.000 0.998 298 R CA -0.692 55.402 56.100 -0.010 0.000 0.895 298 R CB 2.280 32.568 30.300 -0.020 0.000 1.195 298 R HN 0.387 nan 8.270 nan 0.000 0.450 299 V N 3.901 123.804 119.914 -0.018 0.000 2.378 299 V HA 0.394 4.515 4.120 0.001 0.000 0.288 299 V C -0.193 175.888 176.094 -0.022 0.000 1.016 299 V CA -0.826 61.457 62.300 -0.029 0.000 0.840 299 V CB 1.464 33.264 31.823 -0.038 0.000 0.994 299 V HN 0.674 nan 8.190 nan 0.000 0.431 300 M N 5.765 125.351 119.600 -0.023 0.000 2.205 300 M HA 0.738 5.219 4.480 0.001 0.000 0.344 300 M C -0.189 176.100 176.300 -0.018 0.000 1.085 300 M CA 0.084 55.374 55.300 -0.018 0.000 1.001 300 M CB 1.632 34.222 32.600 -0.017 0.000 1.626 300 M HN 0.748 nan 8.290 nan 0.000 0.442 301 S N 3.774 119.466 115.700 -0.014 0.000 2.541 301 S HA 0.913 5.383 4.470 0.001 0.000 0.280 301 S C -1.489 173.106 174.600 -0.009 0.000 1.112 301 S CA -0.819 57.373 58.200 -0.012 0.000 0.925 301 S CB 1.681 64.874 63.200 -0.013 0.000 1.067 301 S HN 0.650 nan 8.310 nan 0.000 0.479 302 V N 2.858 122.768 119.914 -0.007 0.000 2.525 302 V HA 0.757 4.877 4.120 0.001 0.000 0.299 302 V C 1.220 177.312 176.094 -0.004 0.000 1.034 302 V CA 0.479 62.776 62.300 -0.005 0.000 0.863 302 V CB 0.705 32.525 31.823 -0.005 0.000 0.999 302 V HN 1.674 nan 8.190 nan 0.000 0.423 303 G N 5.905 114.703 108.800 -0.003 0.000 2.651 303 G HA2 -0.302 3.659 3.960 0.001 0.000 0.315 303 G HA3 -0.302 3.659 3.960 0.001 0.000 0.315 303 G C -0.016 174.883 174.900 -0.002 0.000 1.258 303 G CA 0.934 46.033 45.100 -0.002 0.000 1.002 303 G HN 1.034 nan 8.290 nan 0.000 0.551 307 L N 2.148 123.355 121.223 -0.026 0.000 2.307 307 L HA 0.634 4.974 4.340 0.001 0.000 0.284 307 L C -1.023 175.827 176.870 -0.035 0.000 1.023 307 L CA -0.522 54.303 54.840 -0.026 0.000 0.810 307 L CB 1.986 44.033 42.059 -0.019 0.000 1.231 307 L HN 0.497 nan 8.230 nan 0.000 0.423 308 V N 4.128 124.018 119.914 -0.040 0.000 2.667 308 V HA 0.592 4.712 4.120 0.001 0.000 0.308 308 V C -0.338 175.741 176.094 -0.025 0.000 1.048 308 V CA -0.919 61.353 62.300 -0.047 0.000 0.928 308 V CB 1.917 33.687 31.823 -0.088 0.000 1.004 308 V HN 0.709 nan 8.190 nan 0.000 0.444 309 K N 3.013 123.403 120.400 -0.017 0.000 2.507 309 K HA 0.778 5.098 4.320 0.001 0.000 0.251 309 K C -1.283 175.317 176.600 -0.000 0.000 0.943 309 K CA -0.494 55.785 56.287 -0.013 0.000 0.794 309 K CB 2.105 34.588 32.500 -0.028 0.000 1.188 309 K HN 0.647 nan 8.250 nan 0.000 0.428 310 V N -0.485 119.433 119.914 0.007 0.000 3.141 310 V HA 1.017 5.137 4.120 0.001 0.000 0.312 310 V C -1.234 174.787 176.094 -0.121 0.000 1.157 310 V CA -0.917 61.380 62.300 -0.005 0.000 1.041 310 V CB 1.639 33.618 31.823 0.260 0.000 1.071 310 V HN 0.879 nan 8.190 nan 0.000 0.441 311 A N 0.614 123.250 122.820 -0.307 0.000 2.517 311 A HA 1.024 5.344 4.320 0.001 0.000 0.297 311 A C -0.538 176.772 177.584 -0.457 0.000 1.050 311 A CA -0.144 51.678 52.037 -0.359 0.000 0.694 311 A CB 1.541 20.287 19.000 -0.423 0.000 1.277 311 A HN 2.537 nan 8.150 nan 0.000 0.400 312 A N 1.042 123.690 122.820 -0.286 0.000 2.398 312 A HA 0.715 5.036 4.320 0.001 0.000 0.301 312 A C -1.182 176.359 177.584 -0.071 0.000 1.041 312 A CA -0.468 51.509 52.037 -0.099 0.000 0.711 312 A CB 0.564 19.676 19.000 0.186 0.000 1.240 312 A HN 0.886 nan 8.150 nan 0.000 0.420 313 W N 0.956 122.337 121.300 0.134 0.000 2.215 313 W HA 0.563 5.225 4.660 0.002 0.000 0.342 313 W C -0.104 176.623 176.519 0.347 0.000 1.237 313 W CA 0.662 58.105 57.345 0.162 0.000 1.283 313 W CB 0.732 30.233 29.460 0.068 0.000 1.131 313 W HN 0.707 nan 8.180 nan 0.000 0.606 314 Y N -0.909 119.602 120.300 0.350 0.000 2.521 314 Y HA 0.273 4.824 4.550 0.001 0.000 0.328 314 Y C -1.266 174.758 175.900 0.208 0.000 1.151 314 Y CA -2.202 56.052 58.100 0.256 0.000 1.054 314 Y CB 0.550 39.131 38.460 0.202 0.000 1.338 314 Y HN 0.297 nan 8.280 nan 0.000 0.453 315 D N 2.452 122.991 120.400 0.232 0.000 2.393 315 D HA 0.109 4.750 4.640 0.001 0.000 0.232 315 D C 0.602 177.011 176.300 0.182 0.000 1.192 315 D CA 0.096 54.159 54.000 0.106 0.000 0.882 315 D CB 0.347 41.205 40.800 0.097 0.000 1.038 315 D HN 0.819 nan 8.370 nan 0.000 0.499 316 N N 2.957 121.701 118.700 0.072 0.000 2.258 316 N HA -0.229 4.512 4.740 0.001 0.000 0.187 316 N C 1.036 176.659 175.510 0.190 0.000 1.012 316 N CA 1.118 54.296 53.050 0.213 0.000 0.870 316 N CB 0.078 38.605 38.487 0.067 0.000 0.977 316 N HN 0.489 nan 8.380 nan 0.000 0.434 317 E N -0.122 120.147 120.200 0.114 0.000 2.012 317 E HA -0.088 4.262 4.350 0.001 0.000 0.192 317 E C 1.770 178.467 176.600 0.162 0.000 0.977 317 E CA 1.137 57.607 56.400 0.116 0.000 0.832 317 E CB -0.143 29.586 29.700 0.048 0.000 0.790 317 E HN 0.238 nan 8.360 nan 0.000 0.466 318 M N 0.827 120.498 119.600 0.118 0.000 2.200 318 M HA -0.056 4.425 4.480 0.001 0.000 0.265 318 M C 2.131 178.503 176.300 0.120 0.000 1.066 318 M CA 1.373 56.732 55.300 0.099 0.000 1.127 318 M CB -0.023 32.612 32.600 0.059 0.000 1.379 318 M HN -0.086 nan 8.290 nan 0.000 0.420 319 S N -0.717 115.091 115.700 0.181 0.000 2.370 319 S HA -0.198 4.273 4.470 0.001 0.000 0.226 319 S C 1.799 176.519 174.600 0.200 0.000 1.033 319 S CA 1.635 59.966 58.200 0.218 0.000 1.011 319 S CB -0.696 62.701 63.200 0.329 0.000 0.852 319 S HN 0.673 nan 8.310 nan 0.000 0.457 320 Y N 2.370 122.750 120.300 0.133 0.000 2.184 320 Y HA -0.125 4.425 4.550 0.000 0.000 0.290 320 Y C 2.560 178.499 175.900 0.066 0.000 1.129 320 Y CA 1.701 59.861 58.100 0.101 0.000 1.144 320 Y CB -0.971 37.554 38.460 0.108 0.000 0.995 320 Y HN 0.153 nan 8.280 nan 0.000 0.513 321 T N 0.938 115.533 114.554 0.069 0.000 2.635 321 T HA -0.278 4.072 4.350 0.001 0.000 0.267 321 T C 2.116 176.748 174.700 -0.114 0.000 1.040 321 T CA 1.821 63.907 62.100 -0.022 0.000 1.156 321 T CB -0.921 67.989 68.868 0.070 0.000 0.863 321 T HN 0.498 nan 8.240 nan 0.000 0.430 322 A N 1.503 124.281 122.820 -0.070 0.000 1.883 322 A HA -0.177 4.143 4.320 0.001 0.000 0.217 322 A C 2.390 179.874 177.584 -0.168 0.000 1.186 322 A CA 1.375 53.353 52.037 -0.098 0.000 0.624 322 A CB -0.649 18.320 19.000 -0.052 0.000 0.822 322 A HN 0.364 nan 8.150 nan 0.000 0.444 323 Q N -0.962 118.745 119.800 -0.155 0.000 2.112 323 Q HA -0.204 4.137 4.340 0.001 0.000 0.206 323 Q C 2.117 177.961 176.000 -0.260 0.000 0.987 323 Q CA 1.653 57.353 55.803 -0.172 0.000 0.858 323 Q CB -0.602 28.060 28.738 -0.126 0.000 0.905 323 Q HN 0.618 nan 8.270 nan 0.000 0.420 324 L N -0.031 120.967 121.223 -0.375 0.000 2.056 324 L HA -0.119 4.222 4.340 0.001 0.000 0.207 324 L C 2.193 178.945 176.870 -0.197 0.000 1.078 324 L CA 1.161 55.807 54.840 -0.324 0.000 0.749 324 L CB -0.323 41.503 42.059 -0.388 0.000 0.901 324 L HN -0.059 nan 8.230 nan 0.000 0.433 325 V N -0.410 119.388 119.914 -0.194 0.000 2.453 325 V HA -0.218 3.902 4.120 0.001 0.000 0.247 325 V C 2.647 178.592 176.094 -0.248 0.000 1.048 325 V CA 1.760 63.957 62.300 -0.172 0.000 1.049 325 V CB -0.718 31.022 31.823 -0.139 0.000 0.672 325 V HN 0.416 nan 8.190 nan 0.000 0.457 326 R N 0.016 120.275 120.500 -0.402 0.000 2.083 326 R HA -0.163 4.178 4.340 0.001 0.000 0.237 326 R C 2.483 178.423 176.300 -0.599 0.000 1.137 326 R CA 2.114 57.749 56.100 -0.776 0.000 0.951 326 R CB -0.863 28.503 30.300 -1.556 0.000 0.851 326 R HN 0.472 nan 8.270 nan 0.000 0.434 327 T N 1.789 116.174 114.554 -0.282 0.000 2.684 327 T HA -0.148 4.202 4.350 0.001 0.000 0.267 327 T C 1.704 176.450 174.700 0.076 0.000 1.036 327 T CA 1.284 63.442 62.100 0.096 0.000 1.148 327 T CB -0.321 68.624 68.868 0.128 0.000 0.863 327 T HN 0.082 nan 8.240 nan 0.000 0.436 328 L N 1.708 122.917 121.223 -0.023 0.000 1.997 328 L HA -0.150 4.190 4.340 0.001 0.000 0.216 328 L C 2.557 179.417 176.870 -0.017 0.000 1.074 328 L CA 2.315 57.139 54.840 -0.026 0.000 0.763 328 L CB -1.228 40.792 42.059 -0.066 0.000 0.890 328 L HN 0.250 nan 8.230 nan 0.000 0.434 329 A N -2.019 120.772 122.820 -0.049 0.000 1.930 329 A HA -0.254 4.067 4.320 0.001 0.000 0.217 329 A C 2.293 179.897 177.584 0.034 0.000 1.175 329 A CA 1.608 53.622 52.037 -0.039 0.000 0.627 329 A CB -1.122 17.826 19.000 -0.087 0.000 0.815 329 A HN 0.640 nan 8.150 nan 0.000 0.443 330 Y N -0.339 119.955 120.300 -0.009 0.000 2.242 330 Y HA -0.101 4.449 4.550 0.001 0.000 0.291 330 Y C 1.991 177.941 175.900 0.083 0.000 1.137 330 Y CA 1.600 59.760 58.100 0.101 0.000 1.181 330 Y CB -0.155 38.473 38.460 0.281 0.000 0.989 330 Y HN 0.261 nan 8.280 nan 0.000 0.527 331 L N 0.224 121.520 121.223 0.121 0.000 2.093 331 L HA -0.023 4.318 4.340 0.001 0.000 0.208 331 L C 2.303 179.148 176.870 -0.042 0.000 1.085 331 L CA 2.034 56.899 54.840 0.041 0.000 0.755 331 L CB -1.068 41.036 42.059 0.075 0.000 0.904 331 L HN 0.204 nan 8.230 nan 0.000 0.435 332 A N -1.404 121.389 122.820 -0.045 0.000 2.066 332 A HA -0.112 4.208 4.320 0.001 0.000 0.218 332 A C 1.593 179.126 177.584 -0.084 0.000 1.157 332 A CA 0.896 52.897 52.037 -0.061 0.000 0.670 332 A CB -0.425 18.542 19.000 -0.056 0.000 0.804 332 A HN 0.510 nan 8.150 nan 0.000 0.453 333 E N 0.253 120.379 120.200 -0.123 0.000 2.731 333 E HA 0.578 4.928 4.350 0.001 0.000 0.220 333 E C -1.237 175.222 176.600 -0.235 0.000 1.087 333 E CA -0.133 56.181 56.400 -0.142 0.000 1.020 333 E CB -0.134 29.502 29.700 -0.108 0.000 1.339 333 E HN 0.450 nan 8.360 nan 0.000 0.444 334 L N 0.000 121.119 121.223 -0.173 0.000 2.949 334 L HA 0.000 4.340 4.340 0.001 0.000 0.249 334 L CA 0.000 54.744 54.840 -0.161 0.000 0.813 334 L CB 0.000 41.941 42.059 -0.196 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502