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 3d1q_1_B DATA FIRST_RESID 34 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGMDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG MRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHCE AGVGRTTAFM VMTDMLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VMIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKA 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.699 174.700 -0.001 0.000 1.109 34 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 34 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 35 V N 3.727 123.643 119.914 0.002 0.000 2.427 35 V HA 0.401 4.522 4.120 0.001 0.000 0.286 35 V C 1.606 177.711 176.094 0.019 0.000 1.034 35 V CA -0.307 62.001 62.300 0.013 0.000 0.893 35 V CB 1.627 33.461 31.823 0.018 0.000 0.982 35 V HN 1.066 nan 8.190 nan 0.000 0.452 36 T N 2.624 117.193 114.554 0.025 0.000 2.812 36 T HA 0.026 4.376 4.350 0.001 0.000 0.264 36 T C 0.430 175.158 174.700 0.046 0.000 1.042 36 T CA 0.970 63.087 62.100 0.029 0.000 1.140 36 T CB 0.042 68.925 68.868 0.025 0.000 0.870 36 T HN 0.596 nan 8.240 nan 0.000 0.445 37 E N 1.482 121.725 120.200 0.071 0.000 2.241 37 E HA 0.346 4.696 4.350 0.001 0.000 0.263 37 E C -2.619 174.064 176.600 0.139 0.000 0.882 37 E CA -2.296 54.169 56.400 0.109 0.000 0.769 37 E CB 2.038 31.831 29.700 0.154 0.000 1.185 37 E HN 0.207 nan 8.360 nan 0.000 0.415 38 P HA 0.162 nan 4.420 nan 0.000 0.274 38 P C 0.170 177.500 177.300 0.049 0.000 1.246 38 P CA -0.532 62.607 63.100 0.065 0.000 0.795 38 P CB 0.812 32.516 31.700 0.007 0.000 1.006 39 V N 0.799 120.703 119.914 -0.016 0.000 2.720 39 V HA 0.227 4.348 4.120 0.001 0.000 0.307 39 V C 1.802 177.758 176.094 -0.231 0.000 1.071 39 V CA 2.009 64.158 62.300 -0.252 0.000 1.199 39 V CB -0.471 31.249 31.823 -0.171 0.000 0.900 39 V HN 1.125 nan 8.190 nan 0.000 0.494 40 G N 3.926 112.515 108.800 -0.352 0.000 2.213 40 G HA2 -0.217 3.743 3.960 0.001 0.000 0.226 40 G HA3 -0.217 3.743 3.960 0.001 0.000 0.226 40 G C 0.560 175.525 174.900 0.109 0.000 0.992 40 G CA 0.225 45.301 45.100 -0.039 0.000 0.632 40 G HN 0.795 nan 8.290 nan 0.000 0.511 41 S N 0.072 115.793 115.700 0.034 0.000 2.952 41 S HA 0.380 4.851 4.470 0.001 0.000 0.251 41 S C 1.228 175.975 174.600 0.245 0.000 1.021 41 S CA -0.275 58.005 58.200 0.133 0.000 1.067 41 S CB 0.071 63.334 63.200 0.105 0.000 1.002 41 S HN 0.340 nan 8.310 nan 0.000 0.574 42 Y N 2.171 122.562 120.300 0.151 0.000 2.151 42 Y HA -0.196 4.355 4.550 0.001 0.000 0.284 42 Y C 2.634 178.662 175.900 0.213 0.000 1.166 42 Y CA 0.500 58.687 58.100 0.145 0.000 1.163 42 Y CB -1.208 37.303 38.460 0.084 0.000 0.974 42 Y HN 0.451 nan 8.280 nan 0.000 0.511 43 A N 0.235 123.321 122.820 0.443 0.000 2.032 43 A HA -0.246 4.075 4.320 0.001 0.000 0.221 43 A C 2.332 179.914 177.584 -0.003 0.000 1.165 43 A CA 1.593 53.720 52.037 0.149 0.000 0.645 43 A CB -0.681 18.235 19.000 -0.141 0.000 0.807 43 A HN 0.451 nan 8.150 nan 0.000 0.453 44 R N -0.685 119.848 120.500 0.055 0.000 2.241 44 R HA -0.058 4.283 4.340 0.001 0.000 0.224 44 R C 2.152 178.477 176.300 0.043 0.000 1.101 44 R CA 0.899 57.012 56.100 0.021 0.000 0.995 44 R CB -0.343 29.983 30.300 0.045 0.000 0.870 44 R HN 0.533 nan 8.270 nan 0.000 0.463 45 A N 0.937 123.807 122.820 0.084 0.000 2.067 45 A HA -0.032 4.289 4.320 0.001 0.000 0.217 45 A C 0.503 178.148 177.584 0.102 0.000 1.156 45 A CA 0.458 52.546 52.037 0.084 0.000 0.683 45 A CB 0.099 19.148 19.000 0.081 0.000 0.808 45 A HN 0.107 nan 8.150 nan 0.000 0.455 46 E N 0.647 120.910 120.200 0.105 0.000 2.390 46 E HA 0.157 4.508 4.350 0.001 0.000 0.261 46 E C -0.441 176.265 176.600 0.176 0.000 1.076 46 E CA -0.159 56.348 56.400 0.177 0.000 0.905 46 E CB 0.511 30.279 29.700 0.113 0.000 0.984 46 E HN 0.277 nan 8.360 nan 0.000 0.427 47 R N 2.926 123.604 120.500 0.296 0.000 2.196 47 R HA 0.144 4.485 4.340 0.001 0.000 0.340 47 R C -1.715 174.772 176.300 0.312 0.000 1.043 47 R CA -1.664 54.562 56.100 0.211 0.000 0.883 47 R CB 0.544 30.917 30.300 0.122 0.000 1.078 47 R HN 0.245 nan 8.270 nan 0.000 0.462 48 P HA -0.242 nan 4.420 nan 0.000 0.216 48 P C 1.172 178.594 177.300 0.204 0.000 1.150 48 P CA 1.141 64.384 63.100 0.238 0.000 0.843 48 P CB 0.225 31.986 31.700 0.101 0.000 0.787 49 Q N -0.750 119.108 119.800 0.096 0.000 2.439 49 Q HA -0.148 4.192 4.340 0.001 0.000 0.211 49 Q C 0.375 176.337 176.000 -0.063 0.000 0.978 49 Q CA 1.385 57.205 55.803 0.028 0.000 0.897 49 Q CB -0.895 27.849 28.738 0.010 0.000 0.956 49 Q HN 0.288 nan 8.270 nan 0.000 0.483 50 D N -0.281 120.012 120.400 -0.179 0.000 2.340 50 D HA 0.122 4.763 4.640 0.001 0.000 0.217 50 D C -0.361 175.413 176.300 -0.877 0.000 1.081 50 D CA 0.131 53.810 54.000 -0.534 0.000 0.842 50 D CB 0.071 40.448 40.800 -0.705 0.000 0.934 50 D HN 0.269 nan 8.370 nan 0.000 0.511 51 F N 0.967 120.929 119.950 0.020 0.000 2.810 51 F HA 0.188 4.716 4.527 0.001 0.000 0.353 51 F C 0.585 176.385 175.800 0.000 0.000 1.227 51 F CA -0.743 57.260 58.000 0.005 0.000 1.210 51 F CB 0.345 39.399 39.000 0.089 0.000 1.039 51 F HN -0.337 nan 8.300 nan 0.000 0.509 52 E N 1.036 121.295 120.200 0.098 0.000 2.398 52 E HA 0.252 4.603 4.350 0.001 0.000 0.263 52 E C 0.745 177.370 176.600 0.042 0.000 1.046 52 E CA -0.192 56.266 56.400 0.097 0.000 0.908 52 E CB 1.074 30.834 29.700 0.100 0.000 0.963 52 E HN 0.351 nan 8.360 nan 0.000 0.431 53 G N 1.059 109.821 108.800 -0.063 0.000 2.491 53 G HA2 0.192 4.153 3.960 0.001 0.000 0.238 53 G HA3 0.192 4.153 3.960 0.001 0.000 0.238 53 G C -0.033 174.493 174.900 -0.623 0.000 1.277 53 G CA -0.270 44.434 45.100 -0.660 0.000 0.851 53 G HN 0.607 nan 8.290 nan 0.000 0.573 54 F N -0.196 119.131 119.950 -1.038 0.000 2.974 54 F HA 0.582 5.110 4.527 0.001 0.000 0.357 54 F C -0.358 174.987 175.800 -0.758 0.000 1.114 54 F CA -0.716 56.899 58.000 -0.642 0.000 1.099 54 F CB 0.202 39.056 39.000 -0.244 0.000 1.205 54 F HN 0.566 nan 8.300 nan 0.000 0.535 55 V N 0.077 119.050 119.914 -1.568 0.000 3.147 55 V HA 0.344 4.465 4.120 0.001 0.000 0.299 55 V C -1.922 173.815 176.094 -0.596 0.000 1.302 55 V CA -1.145 60.711 62.300 -0.740 0.000 1.015 55 V CB 1.851 33.456 31.823 -0.363 0.000 1.086 55 V HN 0.273 nan 8.190 nan 0.000 0.437 56 W N 5.482 126.779 121.300 -0.005 0.000 2.507 56 W HA 0.494 5.155 4.660 0.001 0.000 0.334 56 W C 0.818 177.253 176.519 -0.139 0.000 1.165 56 W CA -0.168 57.220 57.345 0.073 0.000 1.460 56 W CB 0.463 30.002 29.460 0.131 0.000 1.404 56 W HN 0.496 nan 8.180 nan 0.000 0.435 57 R N 3.566 124.108 120.500 0.070 0.000 2.438 57 R HA 0.185 4.525 4.340 0.001 0.000 0.287 57 R C -0.237 176.047 176.300 -0.027 0.000 1.077 57 R CA -0.857 55.193 56.100 -0.085 0.000 1.034 57 R CB 0.557 30.751 30.300 -0.176 0.000 0.993 57 R HN 0.445 nan 8.270 nan 0.000 0.459 58 L N 5.074 126.247 121.223 -0.084 0.000 2.433 58 L HA 0.075 4.416 4.340 0.001 0.000 0.275 58 L C 0.191 177.022 176.870 -0.065 0.000 1.128 58 L CA 0.596 55.396 54.840 -0.067 0.000 0.875 58 L CB 0.878 42.894 42.059 -0.072 0.000 1.171 58 L HN 0.723 nan 8.230 nan 0.000 0.463 59 D N 2.951 123.313 120.400 -0.062 0.000 2.234 59 D HA 0.005 4.646 4.640 0.001 0.000 0.205 59 D C 0.199 176.466 176.300 -0.054 0.000 0.962 59 D CA 0.925 54.882 54.000 -0.072 0.000 0.855 59 D CB 0.174 40.904 40.800 -0.116 0.000 0.951 59 D HN 0.561 nan 8.370 nan 0.000 0.500 60 N N 0.270 118.950 118.700 -0.033 0.000 2.521 60 N HA -0.036 4.705 4.740 0.001 0.000 0.269 60 N C -0.930 174.586 175.510 0.010 0.000 1.079 60 N CA -0.221 52.829 53.050 -0.000 0.000 0.980 60 N CB 1.900 40.401 38.487 0.023 0.000 1.667 60 N HN -0.263 nan 8.380 nan 0.000 0.498 61 D N 1.567 121.974 120.400 0.012 0.000 2.363 61 D HA 0.133 4.773 4.640 0.001 0.000 0.226 61 D C 1.203 177.515 176.300 0.021 0.000 1.020 61 D CA 0.930 54.937 54.000 0.011 0.000 0.892 61 D CB -0.354 40.451 40.800 0.008 0.000 0.900 61 D HN 0.863 nan 8.370 nan 0.000 0.531 62 G N 0.482 109.302 108.800 0.033 0.000 2.168 62 G HA2 -0.427 3.534 3.960 0.001 0.000 0.257 62 G HA3 -0.427 3.534 3.960 0.001 0.000 0.257 62 G C 1.015 175.929 174.900 0.024 0.000 0.997 62 G CA 0.722 45.844 45.100 0.037 0.000 0.708 62 G HN 0.470 nan 8.290 nan 0.000 0.520 63 K N -0.401 120.012 120.400 0.022 0.000 2.186 63 K HA 0.069 4.390 4.320 0.001 0.000 0.202 63 K C 1.137 177.745 176.600 0.013 0.000 1.052 63 K CA 0.795 57.091 56.287 0.015 0.000 0.965 63 K CB 0.037 32.546 32.500 0.015 0.000 0.746 63 K HN 0.449 nan 8.250 nan 0.000 0.457 64 E N -0.125 120.087 120.200 0.019 0.000 2.312 64 E HA 0.134 4.484 4.350 0.001 0.000 0.259 64 E C 0.712 177.312 176.600 -0.000 0.000 1.122 64 E CA -0.048 56.360 56.400 0.013 0.000 0.922 64 E CB 1.026 30.741 29.700 0.026 0.000 1.109 64 E HN 0.067 nan 8.360 nan 0.000 0.442 65 A N 1.276 124.084 122.820 -0.019 0.000 2.014 65 A HA 0.046 4.367 4.320 0.001 0.000 0.218 65 A C 0.916 178.456 177.584 -0.074 0.000 1.163 65 A CA 0.931 52.939 52.037 -0.047 0.000 0.652 65 A CB -0.001 18.963 19.000 -0.060 0.000 0.808 65 A HN 0.426 nan 8.150 nan 0.000 0.449 66 L N -0.576 120.610 121.223 -0.062 0.000 2.309 66 L HA 0.411 4.752 4.340 0.001 0.000 0.261 66 L C -2.393 174.492 176.870 0.026 0.000 1.021 66 L CA -2.668 52.116 54.840 -0.094 0.000 0.823 66 L CB 2.217 44.160 42.059 -0.195 0.000 1.366 66 L HN -0.039 nan 8.230 nan 0.000 0.423 67 P HA 0.141 nan 4.420 nan 0.000 0.274 67 P C -1.031 176.399 177.300 0.217 0.000 1.260 67 P CA -0.540 62.684 63.100 0.207 0.000 0.793 67 P CB 0.555 32.474 31.700 0.365 0.000 1.048 68 R N 0.758 121.379 120.500 0.201 0.000 2.637 68 R HA 0.158 4.499 4.340 0.001 0.000 0.269 68 R C 0.870 177.313 176.300 0.239 0.000 1.089 68 R CA -0.370 55.843 56.100 0.188 0.000 1.177 68 R CB -0.833 29.549 30.300 0.137 0.000 1.091 68 R HN 0.569 nan 8.270 nan 0.000 0.540 69 N N 0.166 118.991 118.700 0.209 0.000 2.714 69 N HA -0.256 4.485 4.740 0.001 0.000 0.250 69 N C -0.454 175.200 175.510 0.240 0.000 1.117 69 N CA 0.661 53.829 53.050 0.197 0.000 0.719 69 N CB -1.298 37.293 38.487 0.173 0.000 1.081 69 N HN 0.467 nan 8.380 nan 0.000 0.557 70 F N 2.353 122.406 119.950 0.172 0.000 2.578 70 F HA 0.120 4.648 4.527 0.001 0.000 0.376 70 F C 1.121 177.034 175.800 0.188 0.000 1.085 70 F CA 0.088 58.212 58.000 0.208 0.000 1.260 70 F CB 0.472 39.570 39.000 0.164 0.000 1.095 70 F HN 0.126 nan 8.300 nan 0.000 0.573 71 R N 3.120 123.255 120.500 -0.609 0.000 2.663 71 R HA 0.615 4.956 4.340 0.001 0.000 0.267 71 R C -1.554 174.541 176.300 -0.342 0.000 1.038 71 R CA -0.831 55.058 56.100 -0.351 0.000 0.886 71 R CB 1.375 31.625 30.300 -0.084 0.000 1.249 71 R HN 0.632 nan 8.270 nan 0.000 0.463 72 T N -2.068 112.423 114.554 -0.105 0.000 2.916 72 T HA 0.269 4.620 4.350 0.001 0.000 0.292 72 T C 0.883 175.660 174.700 0.128 0.000 1.064 72 T CA -0.304 61.873 62.100 0.128 0.000 1.011 72 T CB 1.796 70.877 68.868 0.356 0.000 1.152 72 T HN 0.655 nan 8.240 nan 0.000 0.510 73 S N 0.248 116.026 115.700 0.130 0.000 2.603 73 S HA 0.136 4.607 4.470 0.001 0.000 0.229 73 S C 1.780 176.441 174.600 0.102 0.000 0.972 73 S CA 0.235 58.476 58.200 0.068 0.000 0.935 73 S CB -0.606 62.587 63.200 -0.012 0.000 0.769 73 S HN 1.055 nan 8.310 nan 0.000 0.536 74 A N 0.821 123.747 122.820 0.177 0.000 2.308 74 A HA 0.274 4.595 4.320 0.001 0.000 0.217 74 A C 0.134 177.791 177.584 0.122 0.000 1.216 74 A CA -0.300 51.836 52.037 0.166 0.000 0.864 74 A CB -0.050 19.093 19.000 0.240 0.000 0.902 74 A HN 0.378 nan 8.150 nan 0.000 0.499 75 D N 0.763 121.226 120.400 0.105 0.000 2.357 75 D HA 0.454 5.094 4.640 0.001 0.000 0.242 75 D C 0.506 176.840 176.300 0.056 0.000 1.153 75 D CA 0.477 54.524 54.000 0.079 0.000 0.918 75 D CB 0.929 41.767 40.800 0.063 0.000 1.181 75 D HN 0.295 nan 8.370 nan 0.000 0.435 76 A N 1.377 124.225 122.820 0.047 0.000 2.407 76 A HA 0.343 4.664 4.320 0.001 0.000 0.248 76 A C 0.173 177.769 177.584 0.021 0.000 1.082 76 A CA -0.466 51.591 52.037 0.032 0.000 0.785 76 A CB 0.048 19.066 19.000 0.029 0.000 1.020 76 A HN 0.533 nan 8.150 nan 0.000 0.489 77 L N 2.307 123.539 121.223 0.015 0.000 2.367 77 L HA 0.320 4.661 4.340 0.001 0.000 0.275 77 L C 0.802 177.670 176.870 -0.004 0.000 1.129 77 L CA 0.028 54.872 54.840 0.007 0.000 0.839 77 L CB 0.313 42.383 42.059 0.019 0.000 1.133 77 L HN 0.797 nan 8.230 nan 0.000 0.453 78 R N 1.628 122.111 120.500 -0.027 0.000 2.700 78 R HA 0.686 5.027 4.340 0.001 0.000 0.253 78 R C -0.175 176.105 176.300 -0.033 0.000 1.091 78 R CA -0.811 55.272 56.100 -0.029 0.000 1.104 78 R CB 1.061 31.336 30.300 -0.040 0.000 1.202 78 R HN 0.736 nan 8.270 nan 0.000 0.532 79 A N 2.372 125.180 122.820 -0.020 0.000 2.483 79 A HA 0.218 4.538 4.320 0.001 0.000 0.238 79 A C -1.920 175.650 177.584 -0.023 0.000 1.070 79 A CA -0.855 51.179 52.037 -0.004 0.000 0.770 79 A CB -0.494 18.506 19.000 0.000 0.000 1.008 79 A HN 0.456 nan 8.150 nan 0.000 0.497 80 P HA 0.162 nan 4.420 nan 0.000 0.274 80 P C -0.545 176.839 177.300 0.139 0.000 1.231 80 P CA -0.224 62.943 63.100 0.113 0.000 0.790 80 P CB 0.572 32.325 31.700 0.088 0.000 0.951 81 E N 1.322 121.726 120.200 0.339 0.000 2.384 81 E HA -0.015 4.336 4.350 0.001 0.000 0.266 81 E C 1.200 177.759 176.600 -0.068 0.000 1.012 81 E CA -0.062 56.412 56.400 0.123 0.000 0.901 81 E CB 0.540 30.360 29.700 0.199 0.000 0.967 81 E HN 0.341 nan 8.360 nan 0.000 0.435 82 K N 2.879 123.183 120.400 -0.160 0.000 2.152 82 K HA -0.222 4.099 4.320 0.001 0.000 0.206 82 K C 1.862 178.184 176.600 -0.464 0.000 1.048 82 K CA 1.513 57.633 56.287 -0.279 0.000 0.933 82 K CB -0.106 32.257 32.500 -0.230 0.000 0.721 82 K HN 0.430 nan 8.250 nan 0.000 0.447 83 K N 0.384 120.496 120.400 -0.481 0.000 2.360 83 K HA -0.122 4.199 4.320 0.001 0.000 0.201 83 K C 1.250 177.492 176.600 -0.597 0.000 1.046 83 K CA 1.343 57.300 56.287 -0.550 0.000 0.945 83 K CB -0.194 31.921 32.500 -0.643 0.000 0.750 83 K HN 0.102 nan 8.250 nan 0.000 0.464 84 F N 0.964 120.670 119.950 -0.408 0.000 2.776 84 F HA 0.145 4.673 4.527 0.002 0.000 0.300 84 F C 0.001 175.689 175.800 -0.187 0.000 1.116 84 F CA -0.242 57.476 58.000 -0.471 0.000 1.375 84 F CB -0.212 38.235 39.000 -0.921 0.000 1.109 84 F HN 0.114 nan 8.300 nan 0.000 0.585 85 H N 0.820 119.830 119.070 -0.099 0.000 2.677 85 H HA -0.146 4.411 4.556 0.001 0.000 0.321 85 H C 0.141 175.417 175.328 -0.087 0.000 1.171 85 H CA 0.258 56.270 56.048 -0.059 0.000 1.139 85 H CB -1.738 28.021 29.762 -0.004 0.000 1.515 85 H HN 0.280 nan 8.280 nan 0.000 0.423 86 L N 0.046 121.197 121.223 -0.121 0.000 2.440 86 L HA 0.273 4.614 4.340 0.001 0.000 0.262 86 L C 1.151 178.050 176.870 0.048 0.000 1.072 86 L CA -0.664 54.096 54.840 -0.132 0.000 0.798 86 L CB 0.612 42.390 42.059 -0.469 0.000 1.307 86 L HN 0.058 nan 8.230 nan 0.000 0.475 87 D N 0.189 120.710 120.400 0.202 0.000 2.393 87 D HA 0.243 4.883 4.640 0.001 0.000 0.232 87 D C 0.594 177.032 176.300 0.230 0.000 1.192 87 D CA -0.173 53.939 54.000 0.186 0.000 0.882 87 D CB 1.681 42.576 40.800 0.158 0.000 1.038 87 D HN 0.557 nan 8.370 nan 0.000 0.499 88 A N 3.580 126.480 122.820 0.132 0.000 2.121 88 A HA 0.044 4.365 4.320 0.001 0.000 0.218 88 A C 1.898 179.544 177.584 0.102 0.000 1.154 88 A CA 1.383 53.487 52.037 0.112 0.000 0.679 88 A CB -0.128 18.904 19.000 0.054 0.000 0.795 88 A HN 0.588 nan 8.150 nan 0.000 0.458 89 A N -2.014 120.866 122.820 0.099 0.000 2.178 89 A HA 0.265 4.586 4.320 0.001 0.000 0.211 89 A C 0.712 178.335 177.584 0.065 0.000 1.157 89 A CA -0.148 51.928 52.037 0.065 0.000 0.780 89 A CB -0.368 18.662 19.000 0.051 0.000 0.828 89 A HN 0.487 nan 8.150 nan 0.000 0.476 90 Y N 0.683 120.968 120.300 -0.025 0.000 2.442 90 Y HA 0.362 4.913 4.550 0.001 0.000 0.330 90 Y C -0.306 175.536 175.900 -0.096 0.000 1.129 90 Y CA -0.266 57.763 58.100 -0.118 0.000 1.365 90 Y CB 0.742 39.016 38.460 -0.309 0.000 1.233 90 Y HN -0.071 nan 8.280 nan 0.000 0.529 91 V N 9.565 128.974 119.914 -0.842 0.000 2.293 91 V HA 0.288 4.409 4.120 0.001 0.000 0.275 91 V C -2.036 173.586 176.094 -0.788 0.000 1.021 91 V CA -1.819 60.141 62.300 -0.566 0.000 0.815 91 V CB 0.661 32.294 31.823 -0.318 0.000 1.025 91 V HN 0.718 nan 8.190 nan 0.000 0.448 92 P HA 0.121 nan 4.420 nan 0.000 0.271 92 P C 0.094 177.322 177.300 -0.121 0.000 1.218 92 P CA 0.105 63.082 63.100 -0.205 0.000 0.780 92 P CB 1.075 32.841 31.700 0.109 0.000 0.901 93 S N 2.222 117.886 115.700 -0.060 0.000 2.560 93 S HA 0.037 4.508 4.470 0.001 0.000 0.284 93 S C 0.970 175.570 174.600 -0.001 0.000 1.327 93 S CA -0.249 57.932 58.200 -0.031 0.000 1.055 93 S CB -0.109 63.090 63.200 -0.001 0.000 0.868 93 S HN 0.343 nan 8.310 nan 0.000 0.506 94 R N 1.449 121.946 120.500 -0.004 0.000 2.427 94 R HA 0.143 4.483 4.340 0.001 0.000 0.262 94 R C -0.166 176.141 176.300 0.011 0.000 0.943 94 R CA -0.245 55.861 56.100 0.010 0.000 1.081 94 R CB 0.055 30.360 30.300 0.008 0.000 1.166 94 R HN 0.638 nan 8.270 nan 0.000 0.534 95 E N 0.832 121.038 120.200 0.010 0.000 2.585 95 E HA -0.053 4.298 4.350 0.001 0.000 0.252 95 E C 1.062 177.666 176.600 0.007 0.000 0.981 95 E CA 1.399 57.804 56.400 0.009 0.000 0.943 95 E CB 0.097 29.804 29.700 0.012 0.000 0.923 95 E HN 0.430 nan 8.360 nan 0.000 0.486 96 G N 4.305 113.103 108.800 -0.003 0.000 2.199 96 G HA2 -0.354 3.606 3.960 0.001 0.000 0.254 96 G HA3 -0.354 3.606 3.960 0.001 0.000 0.254 96 G C 1.027 175.906 174.900 -0.036 0.000 0.982 96 G CA 0.545 45.634 45.100 -0.019 0.000 0.632 96 G HN 0.543 nan 8.290 nan 0.000 0.529 97 M N 0.004 119.595 119.600 -0.015 0.000 2.175 97 M HA 0.007 4.488 4.480 0.001 0.000 0.264 97 M C 1.965 178.250 176.300 -0.025 0.000 1.063 97 M CA 1.919 57.211 55.300 -0.014 0.000 1.119 97 M CB -0.339 32.270 32.600 0.016 0.000 1.377 97 M HN 0.090 nan 8.290 nan 0.000 0.415 98 D N 0.644 121.039 120.400 -0.008 0.000 2.218 98 D HA -0.059 4.581 4.640 0.001 0.000 0.204 98 D C 1.635 177.898 176.300 -0.062 0.000 0.976 98 D CA 1.268 55.283 54.000 0.025 0.000 0.853 98 D CB 0.042 40.872 40.800 0.049 0.000 0.939 98 D HN 0.339 nan 8.370 nan 0.000 0.481 99 A N -0.185 122.513 122.820 -0.203 0.000 2.308 99 A HA 0.112 4.433 4.320 0.001 0.000 0.217 99 A C 1.794 178.931 177.584 -0.745 0.000 1.216 99 A CA -0.144 51.589 52.037 -0.508 0.000 0.864 99 A CB -0.077 18.783 19.000 -0.235 0.000 0.902 99 A HN 0.144 nan 8.150 nan 0.000 0.499 100 L N -0.020 120.954 121.223 -0.414 0.000 1.994 100 L HA -0.111 4.230 4.340 0.001 0.000 0.208 100 L C 0.759 177.416 176.870 -0.355 0.000 1.071 100 L CA 2.506 57.177 54.840 -0.282 0.000 0.745 100 L CB -1.042 40.937 42.059 -0.134 0.000 0.892 100 L HN 0.706 nan 8.230 nan 0.000 0.431 101 H N -1.122 117.671 119.070 -0.462 0.000 2.882 101 H HA -0.125 4.431 4.556 0.001 0.000 0.314 101 H C -0.101 174.259 175.328 -1.613 0.000 1.270 101 H CA 0.364 55.713 56.048 -1.166 0.000 1.165 101 H CB -1.932 27.538 29.762 -0.486 0.000 1.436 101 H HN 0.552 nan 8.280 nan 0.000 0.431 102 I N -2.046 117.938 120.570 -0.977 0.000 3.042 102 I HA 0.834 5.004 4.170 0.001 0.000 0.310 102 I C -0.040 176.056 176.117 -0.036 0.000 1.117 102 I CA -0.670 60.342 61.300 -0.480 0.000 1.003 102 I CB 2.688 40.715 38.000 0.045 0.000 1.228 102 I HN 0.133 nan 8.210 nan 0.000 0.443 103 S N 1.664 117.545 115.700 0.302 0.000 2.625 103 S HA 0.965 5.436 4.470 0.001 0.000 0.271 103 S C -0.600 174.107 174.600 0.178 0.000 1.161 103 S CA -0.395 58.014 58.200 0.349 0.000 0.820 103 S CB 1.451 65.046 63.200 0.659 0.000 1.137 103 S HN 1.345 nan 8.310 nan 0.000 0.470 104 G N -0.308 108.528 108.800 0.059 0.000 2.690 104 G HA2 0.805 4.766 3.960 0.001 0.000 0.293 104 G HA3 0.805 4.766 3.960 0.001 0.000 0.293 104 G C -0.897 174.120 174.900 0.196 0.000 1.399 104 G CA -0.176 44.937 45.100 0.020 0.000 0.890 104 G HN 1.857 nan 8.290 nan 0.000 0.485 105 S N -1.269 114.615 115.700 0.306 0.000 2.655 105 S HA 0.767 5.238 4.470 0.001 0.000 0.266 105 S C 0.050 174.892 174.600 0.402 0.000 1.149 105 S CA 0.227 58.701 58.200 0.457 0.000 0.818 105 S CB 0.869 64.519 63.200 0.751 0.000 1.130 105 S HN 2.028 nan 8.310 nan 0.000 0.476 106 S N 1.344 117.242 115.700 0.331 0.000 2.625 106 S HA 0.783 5.254 4.470 0.001 0.000 0.262 106 S C 0.881 175.568 174.600 0.145 0.000 1.223 106 S CA -0.294 58.035 58.200 0.216 0.000 0.993 106 S CB -0.204 63.086 63.200 0.150 0.000 1.051 106 S HN 1.911 nan 8.310 nan 0.000 0.562 107 A N 0.100 122.881 122.820 -0.065 0.000 2.366 107 A HA 0.596 4.917 4.320 0.001 0.000 0.250 107 A C -0.143 177.224 177.584 -0.361 0.000 1.099 107 A CA -0.332 51.414 52.037 -0.485 0.000 0.794 107 A CB -0.732 18.061 19.000 -0.345 0.000 1.056 107 A HN 1.179 nan 8.150 nan 0.000 0.499 108 F N -2.545 117.413 119.950 0.013 0.000 2.686 108 F HA 0.638 5.165 4.527 0.001 0.000 0.311 108 F C 0.213 176.097 175.800 0.139 0.000 1.128 108 F CA -0.561 57.469 58.000 0.050 0.000 0.946 108 F CB 0.672 39.679 39.000 0.011 0.000 1.336 108 F HN 0.681 nan 8.300 nan 0.000 0.457 109 T N -2.305 112.460 114.554 0.352 0.000 2.849 109 T HA 0.409 4.760 4.350 0.001 0.000 0.284 109 T C -2.258 172.594 174.700 0.252 0.000 1.004 109 T CA -1.684 60.595 62.100 0.299 0.000 1.021 109 T CB 1.456 70.413 68.868 0.149 0.000 1.013 109 T HN 0.406 nan 8.240 nan 0.000 0.527 110 P HA -0.061 nan 4.420 nan 0.000 0.215 110 P C 1.709 178.967 177.300 -0.070 0.000 1.153 110 P CA 1.642 64.690 63.100 -0.086 0.000 0.853 110 P CB -0.318 31.276 31.700 -0.176 0.000 0.788 111 A N -0.458 122.338 122.820 -0.039 0.000 1.902 111 A HA -0.277 4.044 4.320 0.001 0.000 0.217 111 A C 2.228 179.765 177.584 -0.078 0.000 1.181 111 A CA 1.690 53.691 52.037 -0.060 0.000 0.623 111 A CB -1.350 17.627 19.000 -0.039 0.000 0.818 111 A HN 0.208 nan 8.150 nan 0.000 0.443 112 Q N -1.222 118.558 119.800 -0.033 0.000 2.124 112 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 112 Q C 2.050 177.930 176.000 -0.200 0.000 0.977 112 Q CA 1.387 57.153 55.803 -0.063 0.000 0.850 112 Q CB -0.306 28.467 28.738 0.058 0.000 0.901 112 Q HN 0.577 nan 8.270 nan 0.000 0.429 113 L N 1.226 122.285 121.223 -0.272 0.000 2.083 113 L HA -0.170 4.171 4.340 0.001 0.000 0.209 113 L C 1.801 178.446 176.870 -0.374 0.000 1.083 113 L CA 1.798 56.300 54.840 -0.563 0.000 0.752 113 L CB -0.190 41.445 42.059 -0.706 0.000 0.899 113 L HN -0.001 nan 8.230 nan 0.000 0.433 114 K N -0.602 119.648 120.400 -0.251 0.000 2.097 114 K HA -0.134 4.187 4.320 0.001 0.000 0.206 114 K C 1.834 178.306 176.600 -0.214 0.000 1.049 114 K CA 1.342 57.506 56.287 -0.205 0.000 0.933 114 K CB -0.276 32.134 32.500 -0.151 0.000 0.717 114 K HN 0.395 nan 8.250 nan 0.000 0.442 115 N N 0.730 119.298 118.700 -0.220 0.000 2.188 115 N HA -0.117 4.624 4.740 0.001 0.000 0.184 115 N C 1.893 177.214 175.510 -0.315 0.000 1.018 115 N CA 0.846 53.757 53.050 -0.232 0.000 0.858 115 N CB -0.363 37.996 38.487 -0.214 0.000 0.989 115 N HN -0.055 nan 8.380 nan 0.000 0.426 116 V N 1.659 121.337 119.914 -0.393 0.000 2.295 116 V HA -0.207 3.914 4.120 0.001 0.000 0.246 116 V C 2.451 178.337 176.094 -0.347 0.000 1.049 116 V CA 1.856 63.870 62.300 -0.476 0.000 1.024 116 V CB -1.002 30.485 31.823 -0.560 0.000 0.648 116 V HN 0.290 nan 8.190 nan 0.000 0.447 117 A N 0.003 122.639 122.820 -0.307 0.000 1.883 117 A HA -0.159 4.162 4.320 0.001 0.000 0.217 117 A C 2.445 179.899 177.584 -0.217 0.000 1.186 117 A CA 2.283 54.175 52.037 -0.242 0.000 0.624 117 A CB -0.908 17.971 19.000 -0.202 0.000 0.822 117 A HN 0.587 nan 8.150 nan 0.000 0.444 118 A N -0.459 122.241 122.820 -0.200 0.000 1.883 118 A HA -0.213 4.108 4.320 0.001 0.000 0.217 118 A C 2.161 179.639 177.584 -0.177 0.000 1.186 118 A CA 2.102 54.039 52.037 -0.168 0.000 0.624 118 A CB -0.507 18.404 19.000 -0.147 0.000 0.822 118 A HN 0.541 nan 8.150 nan 0.000 0.444 119 K N -0.505 119.774 120.400 -0.201 0.000 2.026 119 K HA -0.064 4.257 4.320 0.001 0.000 0.208 119 K C 1.897 178.369 176.600 -0.213 0.000 1.048 119 K CA 1.441 57.620 56.287 -0.179 0.000 0.929 119 K CB -0.298 32.078 32.500 -0.208 0.000 0.713 119 K HN 0.514 nan 8.250 nan 0.000 0.439 120 L N 0.211 121.258 121.223 -0.293 0.000 2.141 120 L HA -0.121 4.220 4.340 0.001 0.000 0.209 120 L C 2.510 179.106 176.870 -0.458 0.000 1.094 120 L CA 0.722 55.241 54.840 -0.535 0.000 0.763 120 L CB -0.353 41.327 42.059 -0.631 0.000 0.908 120 L HN 0.123 nan 8.230 nan 0.000 0.437 121 R N 1.119 121.449 120.500 -0.284 0.000 2.152 121 R HA -0.166 4.175 4.340 0.001 0.000 0.232 121 R C 1.845 178.045 176.300 -0.167 0.000 1.117 121 R CA 1.356 57.336 56.100 -0.200 0.000 0.981 121 R CB -0.357 29.855 30.300 -0.146 0.000 0.870 121 R HN 0.405 nan 8.270 nan 0.000 0.451 122 E N -0.206 119.895 120.200 -0.166 0.000 2.418 122 E HA -0.114 4.237 4.350 0.001 0.000 0.197 122 E C 1.072 177.607 176.600 -0.107 0.000 1.026 122 E CA 0.819 57.152 56.400 -0.113 0.000 0.862 122 E CB 0.126 29.773 29.700 -0.089 0.000 0.799 122 E HN 0.367 nan 8.360 nan 0.000 0.518 123 K N -0.127 120.164 120.400 -0.182 0.000 2.353 123 K HA 0.095 4.416 4.320 0.001 0.000 0.195 123 K C 0.508 177.050 176.600 -0.098 0.000 1.031 123 K CA 0.234 56.441 56.287 -0.132 0.000 1.079 123 K CB 1.181 33.531 32.500 -0.250 0.000 0.857 123 K HN -0.112 nan 8.250 nan 0.000 0.535 124 T N -1.891 112.588 114.554 -0.125 0.000 2.786 124 T HA 0.474 4.825 4.350 0.001 0.000 0.316 124 T C -1.337 173.332 174.700 -0.052 0.000 1.503 124 T CA -0.438 61.619 62.100 -0.073 0.000 1.019 124 T CB 1.799 70.652 68.868 -0.024 0.000 1.415 124 T HN -0.066 nan 8.240 nan 0.000 0.496 125 A N 1.143 123.950 122.820 -0.022 0.000 2.508 125 A HA 0.702 5.022 4.320 0.001 0.000 0.257 125 A C 0.961 178.546 177.584 0.002 0.000 1.226 125 A CA 0.456 52.485 52.037 -0.015 0.000 0.947 125 A CB -0.247 18.749 19.000 -0.007 0.000 1.079 125 A HN 1.044 nan 8.150 nan 0.000 0.531 126 G N 0.491 109.306 108.800 0.024 0.000 2.531 126 G HA2 0.554 4.515 3.960 0.001 0.000 0.313 126 G HA3 0.554 4.515 3.960 0.001 0.000 0.313 126 G C -2.727 172.207 174.900 0.057 0.000 1.238 126 G CA -1.725 43.405 45.100 0.051 0.000 0.994 126 G HN 0.100 nan 8.290 nan 0.000 0.493 127 P HA 0.220 nan 4.420 nan 0.000 0.271 127 P C -0.605 176.752 177.300 0.095 0.000 1.216 127 P CA 0.156 63.261 63.100 0.008 0.000 0.776 127 P CB 1.226 32.896 31.700 -0.050 0.000 0.881 128 I N 3.415 123.993 120.570 0.013 0.000 2.339 128 I HA 0.244 4.415 4.170 0.001 0.000 0.290 128 I C -0.120 176.048 176.117 0.084 0.000 0.994 128 I CA -0.830 60.553 61.300 0.137 0.000 1.191 128 I CB 0.545 38.563 38.000 0.030 0.000 1.343 128 I HN 0.261 nan 8.210 nan 0.000 0.458 129 Y N 3.538 123.972 120.300 0.224 0.000 2.330 129 Y HA 0.215 4.766 4.550 0.001 0.000 0.336 129 Y C 0.284 176.319 175.900 0.226 0.000 1.036 129 Y CA -0.789 57.442 58.100 0.219 0.000 1.125 129 Y CB 1.004 39.617 38.460 0.255 0.000 1.194 129 Y HN 0.461 nan 8.280 nan 0.000 0.469 130 D N 3.045 123.661 120.400 0.360 0.000 2.393 130 D HA 0.192 4.833 4.640 0.001 0.000 0.232 130 D C -1.076 175.375 176.300 0.252 0.000 1.192 130 D CA -0.114 54.120 54.000 0.389 0.000 0.882 130 D CB 0.549 41.620 40.800 0.450 0.000 1.038 130 D HN 0.225 nan 8.370 nan 0.000 0.499 131 V N 4.784 124.776 119.914 0.129 0.000 2.304 131 V HA 0.113 4.234 4.120 0.001 0.000 0.262 131 V C 0.339 176.326 176.094 -0.179 0.000 1.061 131 V CA -0.807 61.434 62.300 -0.098 0.000 0.872 131 V CB 0.731 32.389 31.823 -0.275 0.000 1.077 131 V HN 0.505 nan 8.190 nan 0.000 0.480 132 D N 4.822 125.050 120.400 -0.287 0.000 2.352 132 D HA 0.182 4.823 4.640 0.001 0.000 0.245 132 D C 0.615 176.670 176.300 -0.409 0.000 1.224 132 D CA -0.049 53.735 54.000 -0.360 0.000 0.879 132 D CB 1.167 41.968 40.800 0.003 0.000 1.057 132 D HN 0.468 nan 8.370 nan 0.000 0.491 133 L N 3.675 124.610 121.223 -0.480 0.000 2.685 133 L HA 0.239 4.579 4.340 0.001 0.000 0.233 133 L C 0.851 177.554 176.870 -0.279 0.000 1.173 133 L CA -0.148 54.445 54.840 -0.411 0.000 0.961 133 L CB -0.079 41.731 42.059 -0.415 0.000 1.217 133 L HN 0.047 nan 8.230 nan 0.000 0.478 134 R N 0.598 120.960 120.500 -0.230 0.000 2.221 134 R HA 0.107 4.448 4.340 0.001 0.000 0.327 134 R C 0.834 177.112 176.300 -0.038 0.000 1.033 134 R CA -0.163 55.838 56.100 -0.165 0.000 0.887 134 R CB 1.348 31.438 30.300 -0.349 0.000 1.057 134 R HN 0.154 nan 8.270 nan 0.000 0.455 135 Q N 2.647 122.416 119.800 -0.051 0.000 2.137 135 Q HA -0.090 4.251 4.340 0.001 0.000 0.198 135 Q C 0.195 176.221 176.000 0.044 0.000 0.960 135 Q CA 0.845 56.636 55.803 -0.020 0.000 0.847 135 Q CB 0.363 29.066 28.738 -0.059 0.000 0.915 135 Q HN 0.577 nan 8.270 nan 0.000 0.448 136 E N 1.373 121.604 120.200 0.051 0.000 2.452 136 E HA 0.006 4.357 4.350 0.001 0.000 0.261 136 E C -0.820 175.923 176.600 0.238 0.000 0.987 136 E CA 0.170 56.633 56.400 0.105 0.000 0.926 136 E CB 0.664 30.407 29.700 0.071 0.000 0.934 136 E HN 0.003 nan 8.360 nan 0.000 0.452 137 S N 3.600 119.424 115.700 0.208 0.000 2.537 137 S HA 0.131 4.601 4.470 0.001 0.000 0.286 137 S C 0.140 174.940 174.600 0.333 0.000 1.299 137 S CA -0.226 58.100 58.200 0.211 0.000 1.067 137 S CB -0.121 63.161 63.200 0.137 0.000 0.864 137 S HN 0.680 nan 8.310 nan 0.000 0.494 138 H N -0.080 119.074 119.070 0.140 0.000 2.960 138 H HA 0.848 5.405 4.556 0.001 0.000 0.323 138 H C -0.020 175.325 175.328 0.028 0.000 1.326 138 H CA -0.742 55.377 56.048 0.118 0.000 1.124 138 H CB 1.160 30.939 29.762 0.029 0.000 1.853 138 H HN 0.783 nan 8.280 nan 0.000 0.536 139 G N -0.461 108.256 108.800 -0.139 0.000 2.356 139 G HA2 0.337 4.297 3.960 0.001 0.000 0.281 139 G HA3 0.337 4.297 3.960 0.001 0.000 0.281 139 G C -2.394 172.111 174.900 -0.658 0.000 1.246 139 G CA -0.898 44.025 45.100 -0.295 0.000 0.889 139 G HN 0.500 nan 8.290 nan 0.000 0.486 140 Y N -0.673 119.575 120.300 -0.086 0.000 2.373 140 Y HA 0.689 5.240 4.550 0.001 0.000 0.336 140 Y C -0.565 175.236 175.900 -0.166 0.000 0.979 140 Y CA -0.861 57.179 58.100 -0.100 0.000 1.080 140 Y CB 2.281 40.710 38.460 -0.052 0.000 1.190 140 Y HN 0.337 nan 8.280 nan 0.000 0.446 141 L N 4.507 125.655 121.223 -0.125 0.000 2.294 141 L HA 0.388 4.729 4.340 0.001 0.000 0.283 141 L C -0.193 176.623 176.870 -0.090 0.000 1.015 141 L CA -0.669 54.063 54.840 -0.181 0.000 0.831 141 L CB 0.705 42.549 42.059 -0.358 0.000 1.217 141 L HN 0.689 nan 8.230 nan 0.000 0.420 142 D N 3.726 124.088 120.400 -0.064 0.000 2.751 142 D HA -0.210 4.431 4.640 0.001 0.000 0.233 142 D C 1.280 177.579 176.300 -0.001 0.000 1.149 142 D CA 1.375 55.354 54.000 -0.035 0.000 0.682 142 D CB -0.895 39.881 40.800 -0.040 0.000 1.068 142 D HN 1.060 nan 8.370 nan 0.000 0.429 143 G N -0.972 107.851 108.800 0.038 0.000 2.184 143 G HA2 -0.350 3.611 3.960 0.001 0.000 0.264 143 G HA3 -0.350 3.611 3.960 0.001 0.000 0.264 143 G C 0.418 175.406 174.900 0.147 0.000 0.975 143 G CA 0.329 45.476 45.100 0.078 0.000 0.642 143 G HN 0.548 nan 8.290 nan 0.000 0.536 144 I N 3.332 123.951 120.570 0.082 0.000 2.325 144 I HA 0.302 4.473 4.170 0.001 0.000 0.291 144 I C -1.712 174.402 176.117 -0.005 0.000 1.019 144 I CA -2.354 58.972 61.300 0.043 0.000 1.302 144 I CB 1.423 39.405 38.000 -0.030 0.000 1.401 144 I HN -0.091 nan 8.210 nan 0.000 0.485 145 P HA 0.114 nan 4.420 nan 0.000 0.276 145 P C -0.710 176.458 177.300 -0.220 0.000 1.264 145 P CA 0.036 62.957 63.100 -0.298 0.000 0.769 145 P CB 0.916 32.536 31.700 -0.133 0.000 0.840 146 V N 1.084 120.851 119.914 -0.245 0.000 3.074 146 V HA 0.915 5.036 4.120 0.001 0.000 0.314 146 V C -0.340 175.856 176.094 0.169 0.000 1.117 146 V CA -1.138 61.147 62.300 -0.026 0.000 1.014 146 V CB 1.941 33.727 31.823 -0.062 0.000 1.057 146 V HN 0.645 nan 8.190 nan 0.000 0.438 147 S N 0.859 116.764 115.700 0.342 0.000 2.546 147 S HA 0.504 4.975 4.470 0.001 0.000 0.274 147 S C -1.076 173.762 174.600 0.397 0.000 1.121 147 S CA -0.554 57.882 58.200 0.394 0.000 0.887 147 S CB 1.927 65.247 63.200 0.200 0.000 1.094 147 S HN 1.265 nan 8.310 nan 0.000 0.474 148 W N 4.225 125.512 121.300 -0.022 0.000 2.507 148 W HA 0.325 4.985 4.660 0.001 0.000 0.334 148 W C -1.527 174.874 176.519 -0.197 0.000 1.165 148 W CA -0.524 56.590 57.345 -0.386 0.000 1.460 148 W CB 0.273 29.388 29.460 -0.575 0.000 1.404 148 W HN 0.827 nan 8.180 nan 0.000 0.435 149 Y N 5.704 125.562 120.300 -0.736 0.000 2.326 149 Y HA 0.538 5.089 4.550 0.001 0.000 0.337 149 Y C 0.222 175.560 175.900 -0.937 0.000 1.023 149 Y CA 0.016 57.719 58.100 -0.662 0.000 1.143 149 Y CB 0.975 39.099 38.460 -0.559 0.000 1.183 149 Y HN 0.370 nan 8.280 nan 0.000 0.485 150 G N 4.382 112.562 108.800 -1.033 0.000 2.568 150 G HA2 0.317 4.278 3.960 0.001 0.000 0.313 150 G HA3 0.317 4.278 3.960 0.001 0.000 0.313 150 G C -1.244 173.242 174.900 -0.690 0.000 1.227 150 G CA -0.996 43.750 45.100 -0.591 0.000 0.979 150 G HN 0.680 nan 8.290 nan 0.000 0.486 151 E N 0.194 120.355 120.200 -0.065 0.000 2.502 151 E HA 0.026 4.377 4.350 0.001 0.000 0.261 151 E C 0.238 176.682 176.600 -0.259 0.000 0.974 151 E CA 0.481 56.855 56.400 -0.044 0.000 0.936 151 E CB 0.514 30.262 29.700 0.080 0.000 0.926 151 E HN 0.566 nan 8.360 nan 0.000 0.459 152 R N 1.928 122.217 120.500 -0.352 0.000 4.000 152 R HA -0.241 4.099 4.340 0.001 0.000 0.362 152 R C -0.145 175.913 176.300 -0.402 0.000 1.183 152 R CA 0.826 56.554 56.100 -0.621 0.000 1.011 152 R CB -1.440 27.796 30.300 -1.773 0.000 1.501 152 R HN 0.838 nan 8.270 nan 0.000 0.553 153 D N -2.053 118.080 120.400 -0.446 0.000 2.800 153 D HA -0.177 4.463 4.640 0.001 0.000 0.232 153 D C -0.625 175.681 176.300 0.011 0.000 1.137 153 D CA 1.398 55.228 54.000 -0.283 0.000 0.718 153 D CB -0.776 40.075 40.800 0.085 0.000 1.084 153 D HN 0.509 nan 8.370 nan 0.000 0.432 154 W N 0.029 121.157 121.300 -0.287 0.000 2.616 154 W HA 0.710 5.371 4.660 0.002 0.000 0.419 154 W C 1.633 178.083 176.519 -0.115 0.000 0.835 154 W CA -0.144 57.062 57.345 -0.232 0.000 2.483 154 W CB -0.711 28.477 29.460 -0.453 0.000 1.289 154 W HN 0.255 nan 8.180 nan 0.000 0.755 155 A N 0.490 123.341 122.820 0.051 0.000 2.067 155 A HA -0.150 4.171 4.320 0.001 0.000 0.219 155 A C 1.636 179.272 177.584 0.087 0.000 1.158 155 A CA 1.445 53.511 52.037 0.048 0.000 0.661 155 A CB -0.057 18.918 19.000 -0.042 0.000 0.801 155 A HN 0.125 nan 8.150 nan 0.000 0.452 156 N N -0.602 118.131 118.700 0.055 0.000 2.234 156 N HA 0.167 4.907 4.740 0.001 0.000 0.227 156 N C -0.246 175.247 175.510 -0.028 0.000 1.151 156 N CA -0.326 52.741 53.050 0.029 0.000 0.865 156 N CB 0.131 38.633 38.487 0.026 0.000 1.066 156 N HN 0.379 nan 8.380 nan 0.000 0.515 157 L N 0.626 121.813 121.223 -0.060 0.000 2.559 157 L HA 0.190 4.531 4.340 0.001 0.000 0.282 157 L C 1.399 178.208 176.870 -0.102 0.000 1.232 157 L CA 1.221 55.949 54.840 -0.187 0.000 0.885 157 L CB -0.021 41.868 42.059 -0.283 0.000 1.131 157 L HN 0.480 nan 8.230 nan 0.000 0.498 158 G N 2.629 111.354 108.800 -0.124 0.000 2.205 158 G HA2 -0.287 3.674 3.960 0.001 0.000 0.261 158 G HA3 -0.287 3.674 3.960 0.001 0.000 0.261 158 G C 0.499 175.382 174.900 -0.028 0.000 0.980 158 G CA 0.453 45.515 45.100 -0.063 0.000 0.632 158 G HN 0.619 nan 8.290 nan 0.000 0.533 159 K N 1.516 121.901 120.400 -0.025 0.000 2.174 159 K HA 0.519 4.840 4.320 0.001 0.000 0.275 159 K C 1.123 177.722 176.600 -0.002 0.000 1.015 159 K CA 0.226 56.512 56.287 -0.001 0.000 0.933 159 K CB 1.195 33.698 32.500 0.006 0.000 1.025 159 K HN 0.455 nan 8.250 nan 0.000 0.463 160 S N 0.785 116.497 115.700 0.021 0.000 2.596 160 S HA -0.079 4.392 4.470 0.001 0.000 0.260 160 S C 1.287 175.904 174.600 0.028 0.000 1.336 160 S CA -0.342 57.875 58.200 0.028 0.000 0.993 160 S CB 1.136 64.368 63.200 0.053 0.000 0.923 160 S HN 0.773 nan 8.310 nan 0.000 0.567 161 Q N 0.034 119.848 119.800 0.022 0.000 2.096 161 Q HA -0.256 4.085 4.340 0.001 0.000 0.204 161 Q C 2.013 178.020 176.000 0.012 0.000 0.982 161 Q CA 2.208 58.010 55.803 -0.002 0.000 0.850 161 Q CB -0.487 28.239 28.738 -0.020 0.000 0.901 161 Q HN 0.981 nan 8.270 nan 0.000 0.422 162 H N 0.064 119.116 119.070 -0.031 0.000 2.290 162 H HA -0.136 4.421 4.556 0.001 0.000 0.298 162 H C 1.685 176.993 175.328 -0.035 0.000 1.087 162 H CA 2.357 58.388 56.048 -0.029 0.000 1.291 162 H CB 0.091 29.844 29.762 -0.015 0.000 1.369 162 H HN 0.403 nan 8.280 nan 0.000 0.492 163 E N -0.128 120.123 120.200 0.084 0.000 2.077 163 E HA -0.181 4.169 4.350 0.001 0.000 0.193 163 E C 2.419 178.985 176.600 -0.056 0.000 0.989 163 E CA 0.779 57.191 56.400 0.021 0.000 0.800 163 E CB -0.187 29.554 29.700 0.068 0.000 0.746 163 E HN 0.624 nan 8.360 nan 0.000 0.452 164 A N 0.958 123.754 122.820 -0.041 0.000 1.877 164 A HA -0.174 4.146 4.320 0.001 0.000 0.216 164 A C 2.095 179.628 177.584 -0.085 0.000 1.186 164 A CA 1.196 53.208 52.037 -0.042 0.000 0.620 164 A CB -0.428 18.557 19.000 -0.025 0.000 0.822 164 A HN 0.103 nan 8.150 nan 0.000 0.443 165 L N -0.610 120.536 121.223 -0.129 0.000 2.156 165 L HA -0.011 4.330 4.340 0.001 0.000 0.208 165 L C 2.890 179.606 176.870 -0.257 0.000 1.095 165 L CA 1.598 56.339 54.840 -0.164 0.000 0.770 165 L CB -0.807 41.157 42.059 -0.158 0.000 0.914 165 L HN 0.390 nan 8.230 nan 0.000 0.439 166 A N -0.880 121.733 122.820 -0.344 0.000 1.898 166 A HA -0.235 4.086 4.320 0.001 0.000 0.216 166 A C 2.192 179.454 177.584 -0.536 0.000 1.181 166 A CA 1.663 53.400 52.037 -0.499 0.000 0.620 166 A CB -0.659 18.089 19.000 -0.419 0.000 0.819 166 A HN 0.486 nan 8.150 nan 0.000 0.442 167 D N -0.293 119.960 120.400 -0.244 0.000 2.123 167 D HA -0.236 4.405 4.640 0.001 0.000 0.196 167 D C 1.836 178.063 176.300 -0.123 0.000 0.992 167 D CA 1.707 55.634 54.000 -0.121 0.000 0.833 167 D CB -0.185 40.591 40.800 -0.040 0.000 0.954 167 D HN 0.654 nan 8.370 nan 0.000 0.455 168 E N 0.199 120.329 120.200 -0.117 0.000 2.023 168 E HA -0.218 4.133 4.350 0.001 0.000 0.196 168 E C 2.491 179.048 176.600 -0.070 0.000 1.003 168 E CA 0.960 57.320 56.400 -0.067 0.000 0.809 168 E CB 0.047 29.697 29.700 -0.083 0.000 0.755 168 E HN 0.204 nan 8.360 nan 0.000 0.449 169 R N -0.856 119.550 120.500 -0.156 0.000 2.091 169 R HA -0.158 4.183 4.340 0.001 0.000 0.238 169 R C 2.372 178.675 176.300 0.005 0.000 1.136 169 R CA 1.923 57.957 56.100 -0.111 0.000 0.959 169 R CB -0.473 29.715 30.300 -0.188 0.000 0.856 169 R HN 0.495 nan 8.270 nan 0.000 0.437 170 H N -0.580 118.486 119.070 -0.007 0.000 2.357 170 H HA -0.031 4.526 4.556 0.001 0.000 0.301 170 H C 2.315 177.656 175.328 0.021 0.000 1.082 170 H CA 1.013 57.069 56.048 0.014 0.000 1.342 170 H CB 0.100 29.852 29.762 -0.016 0.000 1.389 170 H HN 0.101 nan 8.280 nan 0.000 0.511 171 R N 0.417 120.971 120.500 0.089 0.000 2.092 171 R HA -0.075 4.266 4.340 0.001 0.000 0.231 171 R C 2.304 178.711 176.300 0.177 0.000 1.119 171 R CA 0.829 56.951 56.100 0.036 0.000 0.970 171 R CB -0.101 30.113 30.300 -0.145 0.000 0.864 171 R HN 0.283 nan 8.270 nan 0.000 0.440 172 L N -0.554 120.765 121.223 0.160 0.000 2.005 172 L HA -0.222 4.119 4.340 0.001 0.000 0.207 172 L C 2.747 179.638 176.870 0.035 0.000 1.072 172 L CA 1.415 56.301 54.840 0.077 0.000 0.744 172 L CB -0.755 41.322 42.059 0.030 0.000 0.895 172 L HN 0.372 nan 8.230 nan 0.000 0.433 173 H N 0.397 119.467 119.070 0.001 0.000 2.352 173 H HA -0.176 4.381 4.556 0.002 0.000 0.299 173 H C 2.067 177.385 175.328 -0.016 0.000 1.097 173 H CA 1.533 57.573 56.048 -0.014 0.000 1.311 173 H CB 0.347 30.118 29.762 0.017 0.000 1.377 173 H HN 0.343 nan 8.280 nan 0.000 0.504 174 A N 0.732 123.514 122.820 -0.063 0.000 2.125 174 A HA -0.017 4.304 4.320 0.001 0.000 0.219 174 A C 2.530 180.051 177.584 -0.104 0.000 1.156 174 A CA 1.258 53.234 52.037 -0.101 0.000 0.671 174 A CB -0.679 18.316 19.000 -0.009 0.000 0.794 174 A HN 0.578 nan 8.150 nan 0.000 0.459 175 A N -0.893 121.875 122.820 -0.086 0.000 2.067 175 A HA 0.293 4.614 4.320 0.001 0.000 0.217 175 A C 0.993 178.477 177.584 -0.167 0.000 1.156 175 A CA 0.193 52.178 52.037 -0.087 0.000 0.683 175 A CB -0.441 18.474 19.000 -0.142 0.000 0.808 175 A HN 0.583 nan 8.150 nan 0.000 0.455 176 L N 0.933 121.997 121.223 -0.266 0.000 2.584 176 L HA 0.045 4.386 4.340 0.001 0.000 0.272 176 L C 0.420 177.075 176.870 -0.358 0.000 1.195 176 L CA 1.092 55.692 54.840 -0.401 0.000 0.920 176 L CB -0.789 40.962 42.059 -0.514 0.000 1.173 176 L HN 0.575 nan 8.230 nan 0.000 0.489 177 H N 2.244 121.269 119.070 -0.076 0.000 3.080 177 H HA -0.133 4.424 4.556 0.001 0.000 0.254 177 H C -0.254 175.052 175.328 -0.038 0.000 1.179 177 H CA 0.980 56.998 56.048 -0.051 0.000 1.144 177 H CB -1.232 28.501 29.762 -0.049 0.000 1.261 177 H HN 0.552 nan 8.280 nan 0.000 0.333 178 K N 0.642 121.060 120.400 0.030 0.000 2.295 178 K HA 0.531 4.851 4.320 0.001 0.000 0.239 178 K C 0.476 177.099 176.600 0.038 0.000 0.991 178 K CA -0.629 55.680 56.287 0.037 0.000 0.845 178 K CB 1.362 33.879 32.500 0.027 0.000 1.197 178 K HN -0.070 nan 8.250 nan 0.000 0.441 179 T N 1.342 115.932 114.554 0.059 0.000 2.794 179 T HA 0.352 4.703 4.350 0.001 0.000 0.296 179 T C 0.133 174.902 174.700 0.115 0.000 0.949 179 T CA -0.612 61.532 62.100 0.074 0.000 1.101 179 T CB 0.406 69.319 68.868 0.075 0.000 0.905 179 T HN 0.408 nan 8.240 nan 0.000 0.516 180 V N 1.552 121.538 119.914 0.120 0.000 2.914 180 V HA 0.709 4.829 4.120 0.001 0.000 0.314 180 V C -1.420 174.834 176.094 0.267 0.000 1.084 180 V CA -1.342 61.082 62.300 0.206 0.000 0.963 180 V CB 1.809 33.682 31.823 0.082 0.000 1.025 180 V HN 0.700 nan 8.190 nan 0.000 0.432 181 Y N 3.693 124.128 120.300 0.225 0.000 2.331 181 Y HA 0.779 5.330 4.550 0.002 0.000 0.338 181 Y C -0.625 175.408 175.900 0.223 0.000 0.976 181 Y CA -1.850 56.360 58.100 0.184 0.000 1.137 181 Y CB 1.205 39.773 38.460 0.179 0.000 1.172 181 Y HN 0.704 nan 8.280 nan 0.000 0.478 182 I N 6.421 126.865 120.570 -0.209 0.000 2.389 182 I HA 0.722 4.893 4.170 0.001 0.000 0.288 182 I C -0.568 175.293 176.117 -0.427 0.000 0.999 182 I CA -0.690 60.464 61.300 -0.245 0.000 1.129 182 I CB 1.254 39.195 38.000 -0.099 0.000 1.288 182 I HN 0.775 nan 8.210 nan 0.000 0.444 183 A N 8.550 131.091 122.820 -0.464 0.000 2.539 183 A HA 0.912 5.233 4.320 0.001 0.000 0.296 183 A C -2.887 174.580 177.584 -0.195 0.000 1.073 183 A CA -1.498 50.334 52.037 -0.343 0.000 0.700 183 A CB 1.999 20.729 19.000 -0.450 0.000 1.296 183 A HN 0.378 nan 8.150 nan 0.000 0.405 184 P HA 0.491 nan 4.420 nan 0.000 0.279 184 P C -0.786 176.447 177.300 -0.111 0.000 1.252 184 P CA -0.297 62.739 63.100 -0.106 0.000 0.811 184 P CB 0.840 32.503 31.700 -0.061 0.000 1.035 185 L N 0.639 121.776 121.223 -0.145 0.000 2.357 185 L HA 0.592 4.933 4.340 0.001 0.000 0.273 185 L C 1.416 178.245 176.870 -0.069 0.000 1.080 185 L CA -0.022 54.739 54.840 -0.132 0.000 0.803 185 L CB 0.946 42.868 42.059 -0.229 0.000 1.174 185 L HN 0.588 nan 8.230 nan 0.000 0.443 186 G N 1.255 110.029 108.800 -0.044 0.000 3.088 186 G HA2 0.243 4.204 3.960 0.001 0.000 0.197 186 G HA3 0.243 4.204 3.960 0.001 0.000 0.197 186 G C -0.632 174.231 174.900 -0.062 0.000 1.611 186 G CA -0.544 44.530 45.100 -0.044 0.000 0.771 186 G HN 0.433 nan 8.290 nan 0.000 0.789 187 K N 1.045 121.367 120.400 -0.130 0.000 2.451 187 K HA 0.225 4.546 4.320 0.001 0.000 0.280 187 K C -0.274 176.170 176.600 -0.259 0.000 1.020 187 K CA 0.388 56.488 56.287 -0.313 0.000 1.008 187 K CB -0.026 32.170 32.500 -0.507 0.000 0.917 187 K HN 0.708 nan 8.250 nan 0.000 0.478 188 H N 1.749 120.844 119.070 0.042 0.000 2.861 188 H HA -0.166 4.390 4.556 0.001 0.000 0.289 188 H C -0.341 175.031 175.328 0.074 0.000 1.176 188 H CA 0.267 56.346 56.048 0.053 0.000 1.146 188 H CB -0.825 28.961 29.762 0.041 0.000 1.330 188 H HN 0.663 nan 8.280 nan 0.000 0.379 189 K N -1.591 118.895 120.400 0.143 0.000 3.129 189 K HA -0.153 4.168 4.320 0.001 0.000 0.273 189 K C -0.417 176.272 176.600 0.149 0.000 1.123 189 K CA 1.011 57.370 56.287 0.122 0.000 0.800 189 K CB -1.397 31.228 32.500 0.209 0.000 1.238 189 K HN 0.525 nan 8.250 nan 0.000 0.492 190 L N 0.149 121.442 121.223 0.116 0.000 2.333 190 L HA 0.438 4.779 4.340 0.001 0.000 0.269 190 L C -2.058 174.874 176.870 0.103 0.000 1.010 190 L CA -2.431 52.504 54.840 0.158 0.000 0.818 190 L CB 1.643 43.782 42.059 0.132 0.000 1.306 190 L HN -0.224 nan 8.230 nan 0.000 0.430 191 P HA -0.036 nan 4.420 nan 0.000 0.266 191 P C -1.155 176.219 177.300 0.123 0.000 1.186 191 P CA 0.258 63.440 63.100 0.137 0.000 0.767 191 P CB 0.384 32.264 31.700 0.299 0.000 0.820 192 E N 2.048 122.305 120.200 0.095 0.000 2.361 192 E HA 0.434 4.785 4.350 0.001 0.000 0.270 192 E C 0.329 176.986 176.600 0.095 0.000 0.911 192 E CA -0.307 56.139 56.400 0.077 0.000 0.818 192 E CB 0.383 30.095 29.700 0.021 0.000 1.332 192 E HN 0.640 nan 8.360 nan 0.000 0.402 193 G N 3.068 111.949 108.800 0.135 0.000 2.550 193 G HA2 -0.019 3.942 3.960 0.001 0.000 0.277 193 G HA3 -0.019 3.942 3.960 0.001 0.000 0.277 193 G C 0.681 175.708 174.900 0.211 0.000 1.190 193 G CA 0.023 45.205 45.100 0.136 0.000 0.971 193 G HN 1.719 nan 8.290 nan 0.000 0.559 194 G N -0.886 107.990 108.800 0.126 0.000 2.445 194 G HA2 0.526 4.487 3.960 0.001 0.000 0.212 194 G HA3 0.526 4.487 3.960 0.001 0.000 0.212 194 G C -0.231 174.753 174.900 0.140 0.000 1.217 194 G CA 1.184 46.341 45.100 0.094 0.000 1.002 194 G HN 2.681 nan 8.290 nan 0.000 0.574 195 E N -2.424 117.871 120.200 0.158 0.000 2.423 195 E HA 0.656 5.006 4.350 0.001 0.000 0.280 195 E C -1.507 175.228 176.600 0.226 0.000 1.030 195 E CA -1.121 55.374 56.400 0.159 0.000 0.812 195 E CB 1.991 31.735 29.700 0.074 0.000 1.313 195 E HN 1.063 nan 8.360 nan 0.000 0.456 196 V N 1.087 121.105 119.914 0.173 0.000 2.588 196 V HA 0.707 4.828 4.120 0.001 0.000 0.304 196 V C -0.358 175.792 176.094 0.093 0.000 1.042 196 V CA -0.635 61.765 62.300 0.167 0.000 0.877 196 V CB 1.291 33.198 31.823 0.141 0.000 0.996 196 V HN 0.817 nan 8.190 nan 0.000 0.425 197 R N 3.007 123.552 120.500 0.076 0.000 2.734 197 R HA 0.672 5.013 4.340 0.001 0.000 0.271 197 R C -1.149 175.170 176.300 0.032 0.000 1.021 197 R CA -1.125 54.999 56.100 0.041 0.000 0.893 197 R CB 2.251 32.561 30.300 0.017 0.000 1.244 197 R HN 0.575 nan 8.270 nan 0.000 0.464 198 R N 2.021 122.537 120.500 0.025 0.000 2.215 198 R HA 0.284 4.625 4.340 0.001 0.000 0.337 198 R C -0.772 175.534 176.300 0.009 0.000 1.010 198 R CA -0.520 55.596 56.100 0.027 0.000 0.871 198 R CB 1.207 31.530 30.300 0.038 0.000 1.134 198 R HN 0.472 nan 8.270 nan 0.000 0.477 199 V N 5.302 125.201 119.914 -0.026 0.000 2.599 199 V HA -0.036 4.085 4.120 0.001 0.000 0.300 199 V C 0.758 176.813 176.094 -0.064 0.000 1.034 199 V CA 0.231 62.486 62.300 -0.073 0.000 1.115 199 V CB 1.439 33.174 31.823 -0.146 0.000 0.934 199 V HN 0.848 nan 8.190 nan 0.000 0.485 200 Q N 2.425 122.193 119.800 -0.052 0.000 2.350 200 Q HA 0.223 4.564 4.340 0.001 0.000 0.225 200 Q C 0.461 176.411 176.000 -0.083 0.000 0.878 200 Q CA 0.217 56.007 55.803 -0.022 0.000 0.935 200 Q CB 0.685 29.439 28.738 0.027 0.000 1.099 200 Q HN 0.715 nan 8.270 nan 0.000 0.527 201 K N 0.055 120.395 120.400 -0.100 0.000 2.513 201 K HA 0.494 4.815 4.320 0.001 0.000 0.251 201 K C -1.695 174.845 176.600 -0.101 0.000 0.939 201 K CA -0.435 55.798 56.287 -0.089 0.000 0.793 201 K CB 1.971 34.441 32.500 -0.049 0.000 1.241 201 K HN -0.238 nan 8.250 nan 0.000 0.431 202 V N 4.441 124.299 119.914 -0.094 0.000 2.588 202 V HA 0.547 4.668 4.120 0.001 0.000 0.304 202 V C -0.981 175.096 176.094 -0.029 0.000 1.042 202 V CA -0.613 61.639 62.300 -0.080 0.000 0.877 202 V CB 1.812 33.576 31.823 -0.099 0.000 0.996 202 V HN 0.823 nan 8.190 nan 0.000 0.425 203 Q N 1.421 121.230 119.800 0.014 0.000 2.379 203 Q HA 0.573 4.914 4.340 0.001 0.000 0.278 203 Q C -0.408 175.649 176.000 0.095 0.000 1.068 203 Q CA -0.787 55.036 55.803 0.035 0.000 0.816 203 Q CB 2.812 31.560 28.738 0.015 0.000 1.387 203 Q HN 0.905 nan 8.270 nan 0.000 0.413 204 T N -2.690 111.877 114.554 0.022 0.000 2.816 204 T HA 0.154 4.505 4.350 0.001 0.000 0.282 204 T C 0.886 175.628 174.700 0.070 0.000 0.993 204 T CA -0.509 61.589 62.100 -0.002 0.000 0.994 204 T CB 1.233 70.034 68.868 -0.111 0.000 1.025 204 T HN 0.790 nan 8.240 nan 0.000 0.529 205 E N -0.225 120.019 120.200 0.074 0.000 2.150 205 E HA -0.204 4.147 4.350 0.001 0.000 0.193 205 E C 2.130 178.586 176.600 -0.240 0.000 0.985 205 E CA 0.829 57.364 56.400 0.225 0.000 0.814 205 E CB -0.073 29.904 29.700 0.462 0.000 0.752 205 E HN 0.807 nan 8.360 nan 0.000 0.466 206 Q N 0.553 119.911 119.800 -0.737 0.000 2.061 206 Q HA -0.253 4.088 4.340 0.001 0.000 0.204 206 Q C 1.841 177.621 176.000 -0.367 0.000 0.984 206 Q CA 2.026 57.230 55.803 -0.999 0.000 0.846 206 Q CB 0.039 28.281 28.738 -0.826 0.000 0.902 206 Q HN 0.358 nan 8.270 nan 0.000 0.421 207 E N -0.639 119.419 120.200 -0.238 0.000 2.051 207 E HA -0.183 4.168 4.350 0.001 0.000 0.192 207 E C 2.078 178.588 176.600 -0.151 0.000 0.991 207 E CA 1.507 57.816 56.400 -0.150 0.000 0.799 207 E CB 0.013 29.644 29.700 -0.114 0.000 0.748 207 E HN 0.204 nan 8.360 nan 0.000 0.449 208 V N 1.309 121.111 119.914 -0.188 0.000 2.407 208 V HA -0.283 3.838 4.120 0.001 0.000 0.248 208 V C 2.275 178.288 176.094 -0.134 0.000 1.055 208 V CA 1.830 63.985 62.300 -0.242 0.000 1.049 208 V CB -0.671 30.848 31.823 -0.507 0.000 0.662 208 V HN 0.331 nan 8.190 nan 0.000 0.455 209 A N -0.277 122.513 122.820 -0.050 0.000 1.877 209 A HA -0.235 4.086 4.320 0.001 0.000 0.216 209 A C 2.166 179.737 177.584 -0.022 0.000 1.186 209 A CA 1.832 53.885 52.037 0.026 0.000 0.620 209 A CB -0.486 18.645 19.000 0.218 0.000 0.822 209 A HN 0.613 nan 8.150 nan 0.000 0.443 210 E N -0.231 119.945 120.200 -0.040 0.000 2.110 210 E HA -0.107 4.244 4.350 0.001 0.000 0.193 210 E C 2.150 178.712 176.600 -0.064 0.000 0.988 210 E CA 0.878 57.252 56.400 -0.042 0.000 0.804 210 E CB -0.279 29.397 29.700 -0.041 0.000 0.745 210 E HN 0.617 nan 8.360 nan 0.000 0.458 211 A N 1.103 123.873 122.820 -0.084 0.000 2.121 211 A HA 0.034 4.355 4.320 0.001 0.000 0.218 211 A C 2.163 179.688 177.584 -0.097 0.000 1.154 211 A CA 1.255 53.238 52.037 -0.090 0.000 0.679 211 A CB -0.177 18.759 19.000 -0.106 0.000 0.795 211 A HN 0.245 nan 8.150 nan 0.000 0.458 212 A N -1.732 121.025 122.820 -0.106 0.000 2.275 212 A HA 0.445 4.766 4.320 0.001 0.000 0.212 212 A C 1.605 179.126 177.584 -0.106 0.000 1.201 212 A CA 0.974 52.938 52.037 -0.121 0.000 0.843 212 A CB -0.811 18.094 19.000 -0.159 0.000 0.873 212 A HN 1.777 nan 8.150 nan 0.000 0.492 213 G N -1.060 107.690 108.800 -0.084 0.000 2.147 213 G HA2 -0.247 3.713 3.960 0.001 0.000 0.244 213 G HA3 -0.247 3.713 3.960 0.001 0.000 0.244 213 G C 0.010 174.865 174.900 -0.075 0.000 1.005 213 G CA 0.597 45.651 45.100 -0.077 0.000 0.713 213 G HN 0.432 nan 8.290 nan 0.000 0.515 214 M N -0.299 119.267 119.600 -0.057 0.000 2.508 214 M HA 0.539 5.020 4.480 0.001 0.000 0.327 214 M C 0.942 177.225 176.300 -0.029 0.000 1.160 214 M CA -0.817 54.458 55.300 -0.041 0.000 0.980 214 M CB 1.569 34.174 32.600 0.008 0.000 1.693 214 M HN 0.127 nan 8.290 nan 0.000 0.452 215 R N 0.493 120.910 120.500 -0.138 0.000 2.707 215 R HA 0.330 4.670 4.340 0.001 0.000 0.270 215 R C -1.303 175.086 176.300 0.148 0.000 1.083 215 R CA -0.227 55.786 56.100 -0.144 0.000 1.182 215 R CB 0.656 30.558 30.300 -0.663 0.000 1.084 215 R HN 0.564 nan 8.270 nan 0.000 0.528 216 Y N 0.935 121.319 120.300 0.140 0.000 2.425 216 Y HA 0.420 4.971 4.550 0.001 0.000 0.344 216 Y C -1.637 174.467 175.900 0.339 0.000 0.969 216 Y CA -1.226 57.011 58.100 0.227 0.000 1.052 216 Y CB 1.250 39.795 38.460 0.142 0.000 1.215 216 Y HN 0.468 nan 8.280 nan 0.000 0.451 217 F N 6.443 126.097 119.950 -0.494 0.000 2.557 217 F HA 0.587 5.115 4.527 0.001 0.000 0.316 217 F C -1.436 173.895 175.800 -0.782 0.000 1.141 217 F CA -0.803 56.866 58.000 -0.551 0.000 0.922 217 F CB 1.133 39.697 39.000 -0.728 0.000 1.194 217 F HN 0.523 nan 8.300 nan 0.000 0.443 218 R N 6.138 125.906 120.500 -1.219 0.000 2.338 218 R HA 0.696 5.037 4.340 0.001 0.000 0.317 218 R C -1.770 174.043 176.300 -0.811 0.000 0.968 218 R CA -0.355 55.248 56.100 -0.828 0.000 0.849 218 R CB 0.670 30.724 30.300 -0.410 0.000 1.128 218 R HN 0.696 nan 8.270 nan 0.000 0.448 219 I N 3.806 124.045 120.570 -0.552 0.000 2.420 219 I HA 0.369 4.540 4.170 0.001 0.000 0.282 219 I C -0.216 175.727 176.117 -0.290 0.000 1.019 219 I CA -0.881 60.168 61.300 -0.418 0.000 1.130 219 I CB 2.139 39.855 38.000 -0.474 0.000 1.262 219 I HN 0.770 nan 8.210 nan 0.000 0.454 220 A N 5.968 128.671 122.820 -0.194 0.000 2.906 220 A HA 0.654 4.975 4.320 0.001 0.000 0.289 220 A C 0.503 178.018 177.584 -0.116 0.000 1.675 220 A CA -0.212 51.750 52.037 -0.125 0.000 1.372 220 A CB -0.421 18.528 19.000 -0.084 0.000 1.091 220 A HN 0.718 nan 8.150 nan 0.000 0.579 221 A N 2.317 125.056 122.820 -0.135 0.000 2.301 221 A HA 0.638 4.959 4.320 0.001 0.000 0.312 221 A C 0.601 178.118 177.584 -0.112 0.000 1.182 221 A CA -0.316 51.653 52.037 -0.114 0.000 0.826 221 A CB 0.231 19.179 19.000 -0.086 0.000 1.134 221 A HN 0.552 nan 8.150 nan 0.000 0.501 222 T N 2.109 116.586 114.554 -0.129 0.000 2.901 222 T HA 0.142 4.493 4.350 0.001 0.000 0.301 222 T C 0.187 174.845 174.700 -0.070 0.000 1.012 222 T CA 0.163 62.178 62.100 -0.142 0.000 1.135 222 T CB 0.331 69.022 68.868 -0.294 0.000 0.936 222 T HN 0.710 nan 8.240 nan 0.000 0.539 223 D N 1.434 121.830 120.400 -0.006 0.000 2.472 223 D HA -0.049 4.592 4.640 0.001 0.000 0.237 223 D C 1.055 177.385 176.300 0.050 0.000 1.141 223 D CA 0.546 54.478 54.000 -0.113 0.000 0.875 223 D CB 0.273 40.931 40.800 -0.236 0.000 1.192 223 D HN 0.748 nan 8.370 nan 0.000 0.450 224 H N -1.066 118.075 119.070 0.118 0.000 3.882 224 H HA -0.195 4.362 4.556 0.001 0.000 0.165 224 H C 0.339 175.684 175.328 0.027 0.000 0.896 224 H CA 1.199 57.287 56.048 0.067 0.000 1.243 224 H CB -2.197 27.683 29.762 0.196 0.000 0.958 224 H HN 0.312 nan 8.280 nan 0.000 0.400 225 V N -4.226 115.763 119.914 0.125 0.000 3.126 225 V HA 0.503 4.624 4.120 0.001 0.000 0.314 225 V C 0.343 176.513 176.094 0.126 0.000 1.138 225 V CA -1.085 61.298 62.300 0.138 0.000 1.034 225 V CB 2.979 34.830 31.823 0.046 0.000 1.075 225 V HN 0.340 nan 8.190 nan 0.000 0.442 226 W N 2.552 123.877 121.300 0.041 0.000 2.264 226 W HA 0.340 5.000 4.660 0.001 0.000 0.331 226 W C -2.508 173.974 176.519 -0.062 0.000 1.364 226 W CA -1.197 56.121 57.345 -0.045 0.000 1.253 226 W CB 0.892 30.337 29.460 -0.026 0.000 1.215 226 W HN 0.500 nan 8.180 nan 0.000 0.561 227 P HA -0.047 nan 4.420 nan 0.000 0.265 227 P C 0.007 177.010 177.300 -0.494 0.000 1.193 227 P CA 0.587 63.258 63.100 -0.716 0.000 0.765 227 P CB 0.550 31.728 31.700 -0.869 0.000 0.823 228 T N 1.200 115.665 114.554 -0.148 0.000 2.802 228 T HA 0.122 4.473 4.350 0.001 0.000 0.305 228 T C -1.791 173.003 174.700 0.158 0.000 1.053 228 T CA -1.257 60.867 62.100 0.039 0.000 1.058 228 T CB -0.142 68.743 68.868 0.030 0.000 0.988 228 T HN 0.182 nan 8.240 nan 0.000 0.539 229 P HA -0.112 nan 4.420 nan 0.000 0.218 229 P C 1.645 179.117 177.300 0.286 0.000 1.148 229 P CA 0.916 64.245 63.100 0.382 0.000 0.822 229 P CB 0.050 31.846 31.700 0.160 0.000 0.784 230 E N -0.367 119.931 120.200 0.164 0.000 2.152 230 E HA -0.149 4.202 4.350 0.001 0.000 0.192 230 E C 1.499 178.176 176.600 0.129 0.000 0.983 230 E CA 1.075 57.555 56.400 0.134 0.000 0.818 230 E CB -1.579 28.171 29.700 0.084 0.000 0.758 230 E HN 0.406 nan 8.360 nan 0.000 0.467 231 N N 0.996 119.754 118.700 0.096 0.000 2.120 231 N HA -0.069 4.672 4.740 0.001 0.000 0.188 231 N C 2.111 177.732 175.510 0.185 0.000 1.024 231 N CA 1.271 54.377 53.050 0.093 0.000 0.852 231 N CB -0.116 38.403 38.487 0.054 0.000 1.003 231 N HN 0.118 nan 8.380 nan 0.000 0.424 232 I N 0.798 121.447 120.570 0.133 0.000 2.286 232 I HA -0.184 3.987 4.170 0.001 0.000 0.245 232 I C 1.491 177.733 176.117 0.208 0.000 1.104 232 I CA 0.886 62.234 61.300 0.080 0.000 1.397 232 I CB -0.233 37.569 38.000 -0.329 0.000 1.072 232 I HN 0.071 nan 8.210 nan 0.000 0.417 233 D N 0.807 121.366 120.400 0.265 0.000 2.104 233 D HA -0.230 4.411 4.640 0.001 0.000 0.194 233 D C 2.173 178.601 176.300 0.214 0.000 0.994 233 D CA 1.210 55.355 54.000 0.241 0.000 0.830 233 D CB -0.305 40.628 40.800 0.221 0.000 0.959 233 D HN 0.211 nan 8.370 nan 0.000 0.452 234 R N -0.508 120.128 120.500 0.226 0.000 2.091 234 R HA -0.176 4.165 4.340 0.001 0.000 0.238 234 R C 2.275 178.789 176.300 0.356 0.000 1.136 234 R CA 1.034 57.291 56.100 0.263 0.000 0.959 234 R CB -0.500 29.929 30.300 0.215 0.000 0.856 234 R HN 0.157 nan 8.270 nan 0.000 0.437 235 F N 1.236 121.332 119.950 0.243 0.000 2.134 235 F HA -0.102 4.426 4.527 0.002 0.000 0.299 235 F C 1.760 177.719 175.800 0.265 0.000 1.097 235 F CA 1.338 59.509 58.000 0.286 0.000 1.264 235 F CB -0.261 38.929 39.000 0.318 0.000 1.001 235 F HN -0.014 nan 8.300 nan 0.000 0.479 236 L N -0.324 120.898 121.223 -0.002 0.000 2.141 236 L HA -0.147 4.193 4.340 0.001 0.000 0.209 236 L C 2.730 179.554 176.870 -0.076 0.000 1.094 236 L CA 1.098 55.861 54.840 -0.128 0.000 0.763 236 L CB -1.361 40.690 42.059 -0.014 0.000 0.908 236 L HN 0.248 nan 8.230 nan 0.000 0.437 237 A N 0.210 123.043 122.820 0.021 0.000 1.898 237 A HA -0.262 4.058 4.320 0.001 0.000 0.216 237 A C 2.194 179.756 177.584 -0.036 0.000 1.181 237 A CA 1.391 53.446 52.037 0.030 0.000 0.620 237 A CB -0.798 18.263 19.000 0.102 0.000 0.819 237 A HN 0.417 nan 8.150 nan 0.000 0.442 238 F N -0.968 118.826 119.950 -0.259 0.000 2.134 238 F HA -0.230 4.298 4.527 0.002 0.000 0.299 238 F C 2.151 177.633 175.800 -0.530 0.000 1.097 238 F CA 2.105 59.784 58.000 -0.534 0.000 1.264 238 F CB -0.410 37.984 39.000 -1.010 0.000 1.001 238 F HN 0.356 nan 8.300 nan 0.000 0.479 239 Y N 1.711 121.583 120.300 -0.714 0.000 2.165 239 Y HA -0.223 4.327 4.550 0.001 0.000 0.286 239 Y C 2.430 178.008 175.900 -0.536 0.000 1.155 239 Y CA 1.831 59.465 58.100 -0.776 0.000 1.164 239 Y CB -0.371 37.639 38.460 -0.751 0.000 0.978 239 Y HN -0.053 nan 8.280 nan 0.000 0.513 240 R N -0.594 119.718 120.500 -0.312 0.000 2.152 240 R HA -0.111 4.230 4.340 0.001 0.000 0.232 240 R C 2.150 178.262 176.300 -0.313 0.000 1.117 240 R CA 1.635 57.584 56.100 -0.252 0.000 0.981 240 R CB -1.338 28.901 30.300 -0.101 0.000 0.870 240 R HN 0.555 nan 8.270 nan 0.000 0.451 241 T N -1.614 112.718 114.554 -0.371 0.000 3.113 241 T HA 0.150 4.500 4.350 0.001 0.000 0.256 241 T C 1.064 175.532 174.700 -0.387 0.000 1.131 241 T CA -0.046 61.869 62.100 -0.308 0.000 1.074 241 T CB -0.089 68.629 68.868 -0.251 0.000 0.944 241 T HN -0.028 nan 8.240 nan 0.000 0.516 242 L N 3.364 124.236 121.223 -0.586 0.000 2.416 242 L HA 0.346 4.687 4.340 0.001 0.000 0.272 242 L C -1.586 175.083 176.870 -0.335 0.000 1.161 242 L CA -2.017 52.488 54.840 -0.558 0.000 0.845 242 L CB 0.173 41.757 42.059 -0.793 0.000 1.119 242 L HN 0.162 nan 8.230 nan 0.000 0.464 243 P HA -0.019 nan 4.420 nan 0.000 0.272 243 P C -0.015 177.223 177.300 -0.104 0.000 1.230 243 P CA -0.458 62.577 63.100 -0.107 0.000 0.788 243 P CB 0.842 32.522 31.700 -0.033 0.000 0.949 244 Q N 1.037 120.797 119.800 -0.067 0.000 2.135 244 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 244 Q C 0.694 176.712 176.000 0.030 0.000 0.981 244 Q CA 2.060 57.839 55.803 -0.040 0.000 0.856 244 Q CB -0.141 28.589 28.738 -0.013 0.000 0.902 244 Q HN 0.505 nan 8.270 nan 0.000 0.425 245 D N -0.486 119.948 120.400 0.057 0.000 2.336 245 D HA 0.151 4.791 4.640 0.001 0.000 0.228 245 D C -0.218 176.164 176.300 0.136 0.000 1.120 245 D CA 0.153 54.224 54.000 0.118 0.000 0.839 245 D CB -0.168 40.680 40.800 0.081 0.000 0.932 245 D HN 0.269 nan 8.370 nan 0.000 0.509 246 A N 0.579 123.461 122.820 0.104 0.000 2.477 246 A HA 0.270 4.591 4.320 0.001 0.000 0.246 246 A C -0.408 177.315 177.584 0.232 0.000 1.078 246 A CA -0.504 51.634 52.037 0.170 0.000 0.770 246 A CB 0.218 19.249 19.000 0.053 0.000 1.011 246 A HN 0.456 nan 8.150 nan 0.000 0.494 247 W N 4.389 125.786 121.300 0.161 0.000 2.475 247 W HA 0.551 5.212 4.660 0.001 0.000 0.317 247 W C -1.883 174.753 176.519 0.196 0.000 1.046 247 W CA -0.949 56.495 57.345 0.165 0.000 1.215 247 W CB 1.200 30.723 29.460 0.104 0.000 1.335 247 W HN 0.531 nan 8.180 nan 0.000 0.471 248 L N 6.383 127.611 121.223 0.009 0.000 2.280 248 L HA 0.158 4.499 4.340 0.001 0.000 0.287 248 L C -0.395 176.505 176.870 0.050 0.000 1.023 248 L CA -0.846 53.992 54.840 -0.002 0.000 0.819 248 L CB 1.110 42.970 42.059 -0.332 0.000 1.212 248 L HN 0.377 nan 8.230 nan 0.000 0.420 249 H N 3.630 122.817 119.070 0.194 0.000 2.685 249 H HA 0.426 4.983 4.556 0.001 0.000 0.286 249 H C -0.984 174.429 175.328 0.140 0.000 1.102 249 H CA -0.382 55.836 56.048 0.283 0.000 1.254 249 H CB 0.324 30.303 29.762 0.362 0.000 1.397 249 H HN 0.243 nan 8.280 nan 0.000 0.473 250 F N 4.029 123.841 119.950 -0.230 0.000 2.375 250 F HA 0.330 4.857 4.527 0.001 0.000 0.333 250 F C 0.431 176.161 175.800 -0.117 0.000 1.104 250 F CA -0.111 57.799 58.000 -0.151 0.000 1.149 250 F CB 0.927 39.852 39.000 -0.124 0.000 1.190 250 F HN 0.764 nan 8.300 nan 0.000 0.533 251 H N -0.426 118.741 119.070 0.161 0.000 3.068 251 H HA 0.620 5.177 4.556 0.001 0.000 0.342 251 H C -1.045 174.325 175.328 0.069 0.000 1.284 251 H CA -1.628 54.517 56.048 0.160 0.000 1.181 251 H CB 0.756 30.734 29.762 0.360 0.000 1.898 251 H HN 0.762 nan 8.280 nan 0.000 0.540 252 C N 1.335 120.706 119.300 0.118 0.000 4.212 252 C HA 0.624 5.085 4.460 0.001 0.000 0.235 252 C C 1.494 176.541 174.990 0.095 0.000 3.607 252 C CA 0.312 59.326 59.018 -0.008 0.000 1.820 252 C CB 0.910 28.616 27.740 -0.056 0.000 4.340 252 C HN 1.016 nan 8.230 nan 0.000 0.498 253 E N 1.168 121.364 120.200 -0.005 0.000 2.045 253 E HA 0.220 4.571 4.350 0.001 0.000 0.190 253 E C 1.984 178.598 176.600 0.024 0.000 0.968 253 E CA 1.706 58.095 56.400 -0.019 0.000 0.813 253 E CB -0.536 29.141 29.700 -0.039 0.000 0.780 253 E HN 0.732 nan 8.360 nan 0.000 0.455 254 A N -0.568 122.275 122.820 0.039 0.000 2.030 254 A HA 0.360 4.681 4.320 0.001 0.000 0.215 254 A C 1.814 179.463 177.584 0.108 0.000 1.164 254 A CA 1.029 53.108 52.037 0.071 0.000 0.697 254 A CB -0.500 18.544 19.000 0.074 0.000 0.827 254 A HN 0.644 nan 8.150 nan 0.000 0.457 255 G N -2.014 106.853 108.800 0.113 0.000 2.132 255 G HA2 -0.197 3.764 3.960 0.001 0.000 0.234 255 G HA3 -0.197 3.764 3.960 0.001 0.000 0.234 255 G C 0.608 175.586 174.900 0.130 0.000 0.989 255 G CA 0.513 45.703 45.100 0.150 0.000 0.676 255 G HN 0.737 nan 8.290 nan 0.000 0.522 256 V N -0.099 119.877 119.914 0.103 0.000 3.204 256 V HA 0.465 4.586 4.120 0.001 0.000 0.218 256 V C 2.877 179.002 176.094 0.052 0.000 1.159 256 V CA 1.975 64.344 62.300 0.115 0.000 1.282 256 V CB -1.100 30.808 31.823 0.142 0.000 1.225 256 V HN 0.535 nan 8.190 nan 0.000 0.509 257 G N 0.447 109.224 108.800 -0.039 0.000 2.604 257 G HA2 -0.232 3.729 3.960 0.001 0.000 0.216 257 G HA3 -0.232 3.729 3.960 0.001 0.000 0.216 257 G C 1.635 176.556 174.900 0.035 0.000 1.265 257 G CA 1.181 46.220 45.100 -0.100 0.000 0.804 257 G HN 0.393 nan 8.290 nan 0.000 0.579 258 R N -0.443 120.052 120.500 -0.008 0.000 2.081 258 R HA -0.018 4.322 4.340 0.001 0.000 0.235 258 R C 2.947 179.263 176.300 0.028 0.000 1.131 258 R CA 1.664 57.760 56.100 -0.007 0.000 0.960 258 R CB -0.837 29.447 30.300 -0.026 0.000 0.856 258 R HN 0.321 nan 8.270 nan 0.000 0.436 259 T N 0.346 114.911 114.554 0.019 0.000 2.635 259 T HA -0.166 4.185 4.350 0.001 0.000 0.267 259 T C 1.847 176.511 174.700 -0.060 0.000 1.040 259 T CA 2.087 64.188 62.100 0.001 0.000 1.156 259 T CB -0.373 68.537 68.868 0.071 0.000 0.863 259 T HN 0.347 nan 8.240 nan 0.000 0.430 260 T N 1.851 116.439 114.554 0.055 0.000 2.867 260 T HA 0.031 4.382 4.350 0.001 0.000 0.268 260 T C 2.374 177.104 174.700 0.050 0.000 1.057 260 T CA 0.995 63.163 62.100 0.112 0.000 1.136 260 T CB -0.526 68.504 68.868 0.269 0.000 0.874 260 T HN 0.431 nan 8.240 nan 0.000 0.466 261 A N 1.055 123.869 122.820 -0.011 0.000 1.883 261 A HA -0.040 4.280 4.320 0.001 0.000 0.217 261 A C 1.935 179.037 177.584 -0.803 0.000 1.186 261 A CA 1.420 53.143 52.037 -0.524 0.000 0.624 261 A CB -0.977 17.560 19.000 -0.771 0.000 0.822 261 A HN 0.481 nan 8.150 nan 0.000 0.444 262 F N -0.773 118.728 119.950 -0.749 0.000 2.259 262 F HA -0.000 4.527 4.527 0.001 0.000 0.298 262 F C 2.496 177.612 175.800 -1.140 0.000 1.088 262 F CA 1.203 58.531 58.000 -1.119 0.000 1.358 262 F CB -0.345 37.809 39.000 -1.410 0.000 1.040 262 F HN 0.100 nan 8.300 nan 0.000 0.505 263 M N -0.806 118.328 119.600 -0.776 0.000 2.086 263 M HA -0.201 4.280 4.480 0.001 0.000 0.261 263 M C 2.219 178.383 176.300 -0.227 0.000 1.067 263 M CA 1.283 56.310 55.300 -0.456 0.000 1.116 263 M CB -0.572 31.905 32.600 -0.205 0.000 1.348 263 M HN -0.035 nan 8.290 nan 0.000 0.407 264 V N 0.538 120.327 119.914 -0.208 0.000 2.295 264 V HA -0.307 3.814 4.120 0.001 0.000 0.246 264 V C 2.354 178.380 176.094 -0.113 0.000 1.049 264 V CA 1.874 64.108 62.300 -0.109 0.000 1.024 264 V CB -0.500 31.271 31.823 -0.087 0.000 0.648 264 V HN 0.502 nan 8.190 nan 0.000 0.447 265 M N -0.574 118.844 119.600 -0.303 0.000 2.108 265 M HA -0.195 4.286 4.480 0.001 0.000 0.261 265 M C 2.229 178.532 176.300 0.005 0.000 1.066 265 M CA 2.304 57.452 55.300 -0.253 0.000 1.107 265 M CB -0.792 31.328 32.600 -0.801 0.000 1.356 265 M HN 0.382 nan 8.290 nan 0.000 0.406 266 T N -0.335 114.209 114.554 -0.016 0.000 2.788 266 T HA -0.164 4.186 4.350 0.001 0.000 0.268 266 T C 1.446 176.182 174.700 0.060 0.000 1.044 266 T CA 1.530 63.693 62.100 0.106 0.000 1.139 266 T CB -0.374 68.670 68.868 0.293 0.000 0.867 266 T HN 0.356 nan 8.240 nan 0.000 0.454 267 D N 0.863 121.291 120.400 0.046 0.000 2.117 267 D HA -0.012 4.629 4.640 0.001 0.000 0.198 267 D C 2.104 178.447 176.300 0.071 0.000 0.982 267 D CA 1.018 55.050 54.000 0.053 0.000 0.828 267 D CB -0.206 40.620 40.800 0.043 0.000 0.967 267 D HN 0.335 nan 8.370 nan 0.000 0.464 268 M N -0.447 119.213 119.600 0.101 0.000 2.117 268 M HA -0.121 4.360 4.480 0.001 0.000 0.262 268 M C 2.370 178.708 176.300 0.065 0.000 1.065 268 M CA 0.962 56.345 55.300 0.138 0.000 1.114 268 M CB -0.137 32.608 32.600 0.241 0.000 1.361 268 M HN 0.042 nan 8.290 nan 0.000 0.408 269 L N -0.298 120.937 121.223 0.020 0.000 2.027 269 L HA -0.210 4.131 4.340 0.001 0.000 0.206 269 L C 2.522 179.394 176.870 0.002 0.000 1.074 269 L CA 1.377 56.165 54.840 -0.086 0.000 0.745 269 L CB -0.510 41.281 42.059 -0.446 0.000 0.898 269 L HN 0.260 nan 8.230 nan 0.000 0.433 270 K N -0.408 120.020 120.400 0.046 0.000 2.243 270 K HA 0.004 4.325 4.320 0.001 0.000 0.201 270 K C 0.280 176.918 176.600 0.064 0.000 1.051 270 K CA 0.651 57.008 56.287 0.116 0.000 0.970 270 K CB 0.383 32.970 32.500 0.145 0.000 0.755 270 K HN 0.233 nan 8.250 nan 0.000 0.465 271 N N 1.339 120.069 118.700 0.051 0.000 2.818 271 N HA 0.113 4.854 4.740 0.001 0.000 0.301 271 N C -2.359 173.183 175.510 0.053 0.000 1.821 271 N CA -1.017 52.059 53.050 0.043 0.000 0.930 271 N CB 1.480 39.991 38.487 0.039 0.000 1.263 271 N HN 0.154 nan 8.380 nan 0.000 0.487 272 P HA -0.134 nan 4.420 nan 0.000 0.223 272 P C 1.168 178.485 177.300 0.029 0.000 1.144 272 P CA 1.148 64.254 63.100 0.010 0.000 0.783 272 P CB 0.339 32.014 31.700 -0.041 0.000 0.771 273 S N -1.707 114.013 115.700 0.033 0.000 2.528 273 S HA 0.065 4.536 4.470 0.001 0.000 0.219 273 S C 0.884 175.525 174.600 0.068 0.000 0.985 273 S CA -0.277 57.947 58.200 0.039 0.000 0.914 273 S CB -0.919 62.292 63.200 0.019 0.000 0.776 273 S HN -0.113 nan 8.310 nan 0.000 0.526 274 V N 4.030 123.993 119.914 0.082 0.000 2.637 274 V HA 0.309 4.430 4.120 0.001 0.000 0.296 274 V C 0.971 177.132 176.094 0.112 0.000 1.046 274 V CA -0.232 62.119 62.300 0.084 0.000 1.066 274 V CB 0.852 32.720 31.823 0.076 0.000 0.968 274 V HN 0.666 nan 8.190 nan 0.000 0.483 275 S N 4.716 120.461 115.700 0.076 0.000 2.584 275 S HA 0.135 4.606 4.470 0.001 0.000 0.270 275 S C 0.931 175.488 174.600 -0.071 0.000 1.346 275 S CA -0.333 57.886 58.200 0.032 0.000 1.018 275 S CB 0.710 63.921 63.200 0.019 0.000 0.899 275 S HN 0.640 nan 8.310 nan 0.000 0.542 276 L N 1.614 122.639 121.223 -0.329 0.000 2.012 276 L HA -0.070 4.270 4.340 0.001 0.000 0.210 276 L C 2.517 179.294 176.870 -0.155 0.000 1.073 276 L CA 2.234 56.778 54.840 -0.493 0.000 0.748 276 L CB -1.098 40.474 42.059 -0.812 0.000 0.891 276 L HN 0.987 nan 8.230 nan 0.000 0.431 277 K N -0.911 119.441 120.400 -0.080 0.000 2.063 277 K HA -0.220 4.101 4.320 0.001 0.000 0.208 277 K C 1.733 178.439 176.600 0.178 0.000 1.048 277 K CA 1.902 58.221 56.287 0.052 0.000 0.928 277 K CB -0.184 32.270 32.500 -0.075 0.000 0.713 277 K HN 0.393 nan 8.250 nan 0.000 0.442 278 D N 0.690 121.167 120.400 0.128 0.000 2.117 278 D HA -0.114 4.527 4.640 0.001 0.000 0.198 278 D C 1.943 178.351 176.300 0.181 0.000 0.982 278 D CA 0.797 54.913 54.000 0.192 0.000 0.828 278 D CB -0.016 40.864 40.800 0.133 0.000 0.967 278 D HN 0.197 nan 8.370 nan 0.000 0.464 279 I N 0.807 121.444 120.570 0.111 0.000 2.179 279 I HA -0.212 3.959 4.170 0.001 0.000 0.242 279 I C 2.486 178.674 176.117 0.118 0.000 1.088 279 I CA 0.837 62.194 61.300 0.096 0.000 1.357 279 I CB -0.872 37.165 38.000 0.062 0.000 1.051 279 I HN 0.078 nan 8.210 nan 0.000 0.409 280 L N -0.873 120.419 121.223 0.116 0.000 2.027 280 L HA -0.249 4.092 4.340 0.001 0.000 0.206 280 L C 2.736 179.747 176.870 0.234 0.000 1.074 280 L CA 1.625 56.509 54.840 0.074 0.000 0.745 280 L CB -0.899 41.121 42.059 -0.066 0.000 0.898 280 L HN 0.134 nan 8.230 nan 0.000 0.433 281 Y N 0.702 121.143 120.300 0.236 0.000 2.145 281 Y HA -0.253 4.298 4.550 0.002 0.000 0.286 281 Y C 2.962 178.971 175.900 0.181 0.000 1.145 281 Y CA 1.765 60.020 58.100 0.260 0.000 1.148 281 Y CB -0.155 38.461 38.460 0.260 0.000 0.981 281 Y HN 0.177 nan 8.280 nan 0.000 0.507 282 R N -0.197 120.479 120.500 0.294 0.000 2.092 282 R HA -0.140 4.201 4.340 0.001 0.000 0.231 282 R C 1.672 178.040 176.300 0.112 0.000 1.119 282 R CA 1.348 57.549 56.100 0.168 0.000 0.970 282 R CB -0.551 29.825 30.300 0.126 0.000 0.864 282 R HN 0.271 nan 8.270 nan 0.000 0.440 283 Q N 0.420 120.289 119.800 0.116 0.000 2.224 283 Q HA -0.152 4.189 4.340 0.001 0.000 0.203 283 Q C 1.974 178.027 176.000 0.087 0.000 0.970 283 Q CA 1.444 57.298 55.803 0.085 0.000 0.865 283 Q CB -0.391 28.395 28.738 0.080 0.000 0.922 283 Q HN 0.671 nan 8.270 nan 0.000 0.445 284 H N 0.807 119.874 119.070 -0.005 0.000 2.333 284 H HA -0.008 4.549 4.556 0.001 0.000 0.302 284 H C 1.135 176.442 175.328 -0.035 0.000 1.075 284 H CA 1.015 57.017 56.048 -0.077 0.000 1.348 284 H CB 0.497 30.157 29.762 -0.170 0.000 1.393 284 H HN 0.265 nan 8.280 nan 0.000 0.509 285 E N 0.758 120.842 120.200 -0.193 0.000 2.338 285 E HA -0.084 4.267 4.350 0.001 0.000 0.197 285 E C 2.016 178.537 176.600 -0.131 0.000 1.007 285 E CA 0.825 57.088 56.400 -0.229 0.000 0.849 285 E CB 0.033 29.713 29.700 -0.034 0.000 0.774 285 E HN 0.692 nan 8.360 nan 0.000 0.506 286 I N -3.988 116.543 120.570 -0.065 0.000 3.735 286 I HA 0.321 4.492 4.170 0.001 0.000 0.310 286 I C 1.120 177.218 176.117 -0.031 0.000 1.270 286 I CA 0.475 61.760 61.300 -0.026 0.000 1.207 286 I CB 0.327 38.333 38.000 0.011 0.000 1.013 286 I HN 0.044 nan 8.210 nan 0.000 0.452 287 G N 0.673 109.429 108.800 -0.073 0.000 2.183 287 G HA2 -0.108 3.853 3.960 0.001 0.000 0.168 287 G HA3 -0.108 3.853 3.960 0.001 0.000 0.168 287 G C 0.336 175.260 174.900 0.040 0.000 1.008 287 G CA -0.394 44.692 45.100 -0.024 0.000 0.677 287 G HN 0.770 nan 8.290 nan 0.000 0.498 288 G N -0.746 108.084 108.800 0.051 0.000 2.642 288 G HA2 0.655 4.616 3.960 0.001 0.000 0.291 288 G HA3 0.655 4.616 3.960 0.001 0.000 0.291 288 G C -0.178 174.851 174.900 0.214 0.000 1.345 288 G CA -0.853 44.327 45.100 0.132 0.000 1.043 288 G HN 0.575 nan 8.290 nan 0.000 0.528 289 F N -0.606 119.337 119.950 -0.011 0.000 2.444 289 F HA 0.425 4.952 4.527 0.001 0.000 0.331 289 F C -0.136 175.397 175.800 -0.445 0.000 1.167 289 F CA -0.613 57.265 58.000 -0.203 0.000 1.262 289 F CB 0.792 39.558 39.000 -0.390 0.000 1.196 289 F HN 0.376 nan 8.300 nan 0.000 0.583 290 Y N 5.390 124.501 120.300 -1.983 0.000 2.404 290 Y HA 0.206 4.757 4.550 0.001 0.000 0.344 290 Y C -0.659 174.457 175.900 -1.306 0.000 0.970 290 Y CA -0.521 56.501 58.100 -1.797 0.000 1.180 290 Y CB 0.288 37.048 38.460 -2.834 0.000 1.138 290 Y HN 0.672 nan 8.280 nan 0.000 0.510 291 Y N 4.546 124.266 120.300 -0.966 0.000 2.583 291 Y HA 0.285 4.836 4.550 0.001 0.000 0.294 291 Y C 1.165 176.721 175.900 -0.573 0.000 1.170 291 Y CA -0.267 57.583 58.100 -0.417 0.000 1.265 291 Y CB 0.280 38.678 38.460 -0.104 0.000 1.119 291 Y HN 0.751 nan 8.280 nan 0.000 0.522 292 G N -0.246 107.855 108.800 -1.166 0.000 2.613 292 G HA2 0.248 4.209 3.960 0.001 0.000 0.303 292 G HA3 0.248 4.209 3.960 0.001 0.000 0.303 292 G C -1.120 173.817 174.900 0.061 0.000 1.312 292 G CA -0.577 44.204 45.100 -0.532 0.000 1.036 292 G HN 0.096 nan 8.290 nan 0.000 0.513 293 E N -0.802 119.517 120.200 0.198 0.000 2.384 293 E HA 0.433 4.784 4.350 0.001 0.000 0.266 293 E C -0.636 176.220 176.600 0.426 0.000 1.012 293 E CA -0.022 56.520 56.400 0.237 0.000 0.901 293 E CB 0.172 29.947 29.700 0.125 0.000 0.967 293 E HN 0.396 nan 8.360 nan 0.000 0.435 294 F N 1.950 121.985 119.950 0.141 0.000 2.693 294 F HA 0.561 5.089 4.527 0.001 0.000 0.309 294 F C -2.746 173.080 175.800 0.043 0.000 1.129 294 F CA -2.278 55.797 58.000 0.124 0.000 0.948 294 F CB 1.001 40.149 39.000 0.247 0.000 1.315 294 F HN 0.219 nan 8.300 nan 0.000 0.447 295 P HA 0.281 nan 4.420 nan 0.000 0.274 295 P C -0.378 176.770 177.300 -0.253 0.000 1.291 295 P CA 0.342 63.329 63.100 -0.188 0.000 0.815 295 P CB 0.636 32.215 31.700 -0.202 0.000 0.897 296 I N 3.637 123.903 120.570 -0.507 0.000 2.556 296 I HA 0.136 4.307 4.170 0.001 0.000 0.284 296 I C 1.091 177.123 176.117 -0.140 0.000 1.114 296 I CA 0.396 61.438 61.300 -0.430 0.000 1.418 296 I CB 0.303 38.057 38.000 -0.410 0.000 1.394 296 I HN 0.245 nan 8.210 nan 0.000 0.552 297 K N 5.711 126.082 120.400 -0.049 0.000 2.637 297 K HA 0.404 4.724 4.320 0.001 0.000 0.248 297 K C -0.812 175.785 176.600 -0.005 0.000 0.971 297 K CA -0.483 55.791 56.287 -0.021 0.000 0.858 297 K CB 1.450 33.945 32.500 -0.009 0.000 1.170 297 K HN 0.773 nan 8.250 nan 0.000 0.443 298 T N 0.271 114.828 114.554 0.004 0.000 2.950 298 T HA 0.467 4.818 4.350 0.001 0.000 0.288 298 T C -0.149 174.554 174.700 0.005 0.000 1.035 298 T CA -0.924 61.183 62.100 0.011 0.000 1.028 298 T CB 1.377 70.251 68.868 0.010 0.000 1.109 298 T HN 0.442 nan 8.240 nan 0.000 0.514 299 K N 0.950 121.354 120.400 0.007 0.000 2.258 299 K HA 0.156 4.477 4.320 0.001 0.000 0.264 299 K C 0.590 177.199 176.600 0.016 0.000 1.007 299 K CA -0.180 56.115 56.287 0.014 0.000 0.941 299 K CB 0.365 32.880 32.500 0.025 0.000 0.966 299 K HN 0.639 nan 8.250 nan 0.000 0.480 300 D N 1.483 121.896 120.400 0.022 0.000 2.133 300 D HA -0.239 4.402 4.640 0.001 0.000 0.195 300 D C 1.497 177.826 176.300 0.049 0.000 0.997 300 D CA 1.663 55.681 54.000 0.029 0.000 0.840 300 D CB 0.023 40.837 40.800 0.024 0.000 0.947 300 D HN 0.542 nan 8.370 nan 0.000 0.452 301 K N 0.160 120.591 120.400 0.052 0.000 2.362 301 K HA -0.080 4.241 4.320 0.001 0.000 0.200 301 K C 0.422 177.105 176.600 0.137 0.000 1.046 301 K CA 1.149 57.487 56.287 0.084 0.000 0.952 301 K CB 0.260 32.802 32.500 0.069 0.000 0.753 301 K HN 0.047 nan 8.250 nan 0.000 0.466 302 D N 1.169 121.597 120.400 0.048 0.000 2.440 302 D HA 0.016 4.657 4.640 0.001 0.000 0.216 302 D C 1.117 177.280 176.300 -0.228 0.000 1.150 302 D CA 0.307 54.234 54.000 -0.121 0.000 0.832 302 D CB 0.851 41.566 40.800 -0.142 0.000 0.992 302 D HN 0.338 nan 8.370 nan 0.000 0.502 303 S N 0.478 116.165 115.700 -0.021 0.000 2.440 303 S HA -0.149 4.322 4.470 0.001 0.000 0.238 303 S C 1.982 176.608 174.600 0.042 0.000 1.010 303 S CA 0.221 58.426 58.200 0.008 0.000 0.972 303 S CB -0.874 62.361 63.200 0.060 0.000 0.774 303 S HN 0.566 nan 8.310 nan 0.000 0.501 304 W N 2.025 123.366 121.300 0.067 0.000 2.421 304 W HA 0.072 4.733 4.660 0.001 0.000 0.270 304 W C 1.150 177.786 176.519 0.195 0.000 1.233 304 W CA 0.688 58.098 57.345 0.109 0.000 1.226 304 W CB -0.618 28.893 29.460 0.085 0.000 1.121 304 W HN 0.314 nan 8.180 nan 0.000 0.579 305 K N 0.689 120.704 120.400 -0.641 0.000 2.217 305 K HA -0.055 4.266 4.320 0.001 0.000 0.202 305 K C 2.167 178.722 176.600 -0.076 0.000 1.051 305 K CA 1.768 57.675 56.287 -0.634 0.000 0.952 305 K CB -0.304 31.645 32.500 -0.919 0.000 0.736 305 K HN -0.036 nan 8.250 nan 0.000 0.453 306 T N 2.305 116.891 114.554 0.053 0.000 2.597 306 T HA -0.250 4.101 4.350 0.001 0.000 0.267 306 T C 1.782 176.562 174.700 0.132 0.000 1.053 306 T CA 2.157 64.350 62.100 0.156 0.000 1.165 306 T CB -0.249 68.662 68.868 0.071 0.000 0.863 306 T HN 0.441 nan 8.240 nan 0.000 0.427 307 K N 0.319 120.738 120.400 0.032 0.000 2.283 307 K HA -0.095 4.225 4.320 0.001 0.000 0.202 307 K C 1.838 178.448 176.600 0.017 0.000 1.048 307 K CA 1.394 57.669 56.287 -0.020 0.000 0.948 307 K CB -0.500 31.895 32.500 -0.175 0.000 0.742 307 K HN 0.418 nan 8.250 nan 0.000 0.458 308 Y N 0.067 120.473 120.300 0.177 0.000 2.314 308 Y HA -0.084 4.467 4.550 0.001 0.000 0.293 308 Y C 1.870 177.834 175.900 0.105 0.000 1.129 308 Y CA 0.966 59.161 58.100 0.159 0.000 1.201 308 Y CB -0.224 38.307 38.460 0.118 0.000 0.999 308 Y HN -0.009 nan 8.280 nan 0.000 0.541 309 Y N -0.139 120.334 120.300 0.288 0.000 2.163 309 Y HA -0.234 4.316 4.550 0.001 0.000 0.288 309 Y C 2.494 178.517 175.900 0.205 0.000 1.136 309 Y CA 1.037 59.298 58.100 0.269 0.000 1.147 309 Y CB -0.164 38.431 38.460 0.225 0.000 0.987 309 Y HN -0.069 nan 8.280 nan 0.000 0.509 310 R N 0.121 120.786 120.500 0.276 0.000 2.091 310 R HA -0.227 4.113 4.340 0.001 0.000 0.238 310 R C 2.171 178.540 176.300 0.116 0.000 1.136 310 R CA 1.781 57.970 56.100 0.148 0.000 0.959 310 R CB -0.448 29.911 30.300 0.099 0.000 0.856 310 R HN 0.459 nan 8.270 nan 0.000 0.437 311 E N 1.410 121.682 120.200 0.121 0.000 2.058 311 E HA -0.234 4.117 4.350 0.001 0.000 0.194 311 E C 1.697 178.267 176.600 -0.050 0.000 0.997 311 E CA 1.540 57.928 56.400 -0.021 0.000 0.801 311 E CB 0.131 29.798 29.700 -0.055 0.000 0.746 311 E HN 0.220 nan 8.360 nan 0.000 0.450 312 K N 0.149 120.628 120.400 0.131 0.000 2.063 312 K HA -0.140 4.181 4.320 0.001 0.000 0.208 312 K C 2.188 178.786 176.600 -0.003 0.000 1.048 312 K CA 1.617 57.981 56.287 0.128 0.000 0.928 312 K CB -0.178 32.634 32.500 0.520 0.000 0.713 312 K HN 0.226 nan 8.250 nan 0.000 0.442 313 I N 0.432 121.088 120.570 0.145 0.000 2.208 313 I HA -0.285 3.886 4.170 0.001 0.000 0.245 313 I C 2.108 178.196 176.117 -0.049 0.000 1.097 313 I CA 1.072 62.428 61.300 0.092 0.000 1.363 313 I CB -0.213 37.862 38.000 0.126 0.000 1.051 313 I HN -0.047 nan 8.210 nan 0.000 0.413 314 V N 0.184 120.047 119.914 -0.085 0.000 2.453 314 V HA -0.232 3.889 4.120 0.001 0.000 0.247 314 V C 2.424 178.389 176.094 -0.215 0.000 1.048 314 V CA 1.334 63.568 62.300 -0.110 0.000 1.049 314 V CB -0.385 31.385 31.823 -0.088 0.000 0.672 314 V HN 0.359 nan 8.190 nan 0.000 0.457 315 M N -1.044 118.271 119.600 -0.476 0.000 2.200 315 M HA -0.029 4.452 4.480 0.001 0.000 0.265 315 M C 2.220 178.088 176.300 -0.720 0.000 1.066 315 M CA 1.483 56.312 55.300 -0.785 0.000 1.127 315 M CB -0.885 30.610 32.600 -1.842 0.000 1.379 315 M HN 0.213 nan 8.290 nan 0.000 0.420 316 I N 0.597 120.741 120.570 -0.709 0.000 2.151 316 I HA -0.290 3.881 4.170 0.001 0.000 0.243 316 I C 2.117 178.207 176.117 -0.045 0.000 1.080 316 I CA 1.670 62.762 61.300 -0.347 0.000 1.339 316 I CB -0.987 36.874 38.000 -0.232 0.000 1.039 316 I HN 0.400 nan 8.210 nan 0.000 0.409 317 E N -0.090 120.091 120.200 -0.031 0.000 2.077 317 E HA -0.282 4.069 4.350 0.001 0.000 0.193 317 E C 2.129 178.849 176.600 0.201 0.000 0.989 317 E CA 1.030 57.483 56.400 0.087 0.000 0.800 317 E CB -0.112 29.619 29.700 0.053 0.000 0.746 317 E HN 0.336 nan 8.360 nan 0.000 0.452 318 Q N 0.141 120.055 119.800 0.188 0.000 2.124 318 Q HA -0.158 4.183 4.340 0.001 0.000 0.202 318 Q C 1.699 178.004 176.000 0.508 0.000 0.977 318 Q CA 1.250 57.276 55.803 0.371 0.000 0.850 318 Q CB -0.275 28.682 28.738 0.365 0.000 0.901 318 Q HN 0.301 nan 8.270 nan 0.000 0.429 319 F N -0.761 119.338 119.950 0.248 0.000 2.186 319 F HA -0.163 4.365 4.527 0.002 0.000 0.299 319 F C 1.911 177.764 175.800 0.088 0.000 1.090 319 F CA 1.311 59.339 58.000 0.047 0.000 1.307 319 F CB -0.438 38.391 39.000 -0.284 0.000 1.019 319 F HN 0.246 nan 8.300 nan 0.000 0.489 320 Y N 1.100 121.403 120.300 0.004 0.000 2.145 320 Y HA -0.236 4.315 4.550 0.001 0.000 0.286 320 Y C 2.558 178.372 175.900 -0.143 0.000 1.145 320 Y CA 1.950 60.002 58.100 -0.080 0.000 1.148 320 Y CB -0.343 38.119 38.460 0.003 0.000 0.981 320 Y HN -0.073 nan 8.280 nan 0.000 0.507 321 R N -1.099 119.369 120.500 -0.054 0.000 2.081 321 R HA -0.240 4.101 4.340 0.001 0.000 0.235 321 R C 2.140 178.162 176.300 -0.463 0.000 1.131 321 R CA 1.792 57.806 56.100 -0.143 0.000 0.960 321 R CB -0.984 29.438 30.300 0.203 0.000 0.856 321 R HN 0.496 nan 8.270 nan 0.000 0.436 322 Y N 1.609 121.437 120.300 -0.787 0.000 2.097 322 Y HA -0.274 4.277 4.550 0.001 0.000 0.282 322 Y C 2.148 177.552 175.900 -0.826 0.000 1.152 322 Y CA 1.520 58.848 58.100 -1.287 0.000 1.136 322 Y CB -0.484 37.453 38.460 -0.872 0.000 0.975 322 Y HN -0.239 nan 8.280 nan 0.000 0.498 323 V N 0.785 120.198 119.914 -0.835 0.000 2.332 323 V HA -0.328 3.793 4.120 0.001 0.000 0.248 323 V C 2.409 178.122 176.094 -0.635 0.000 1.055 323 V CA 2.233 64.134 62.300 -0.664 0.000 1.038 323 V CB -0.692 30.826 31.823 -0.508 0.000 0.651 323 V HN 0.454 nan 8.190 nan 0.000 0.450 324 Q N -0.300 119.105 119.800 -0.658 0.000 2.119 324 Q HA -0.165 4.176 4.340 0.001 0.000 0.201 324 Q C 2.152 177.885 176.000 -0.446 0.000 0.972 324 Q CA 1.359 56.842 55.803 -0.534 0.000 0.847 324 Q CB -0.207 28.188 28.738 -0.572 0.000 0.903 324 Q HN 0.710 nan 8.270 nan 0.000 0.433 325 E N -0.033 119.870 120.200 -0.495 0.000 2.371 325 E HA 0.015 4.366 4.350 0.001 0.000 0.194 325 E C 0.964 177.277 176.600 -0.479 0.000 1.012 325 E CA 0.158 56.331 56.400 -0.377 0.000 0.860 325 E CB 0.292 29.854 29.700 -0.231 0.000 0.811 325 E HN 0.321 nan 8.360 nan 0.000 0.502 326 N N 0.402 118.646 118.700 -0.760 0.000 2.159 326 N HA 0.027 4.768 4.740 0.001 0.000 0.217 326 N C 1.367 176.219 175.510 -1.095 0.000 1.223 326 N CA -0.041 52.518 53.050 -0.818 0.000 0.896 326 N CB 0.602 38.484 38.487 -1.008 0.000 1.064 326 N HN 0.160 nan 8.380 nan 0.000 0.518 327 R N 1.050 120.948 120.500 -1.004 0.000 2.090 327 R HA 0.148 4.489 4.340 0.001 0.000 0.228 327 R C 1.979 177.930 176.300 -0.582 0.000 1.110 327 R CA 1.219 56.700 56.100 -1.031 0.000 0.973 327 R CB -0.469 29.525 30.300 -0.511 0.000 0.869 327 R HN -0.067 nan 8.270 nan 0.000 0.440 328 A N 2.593 125.175 122.820 -0.398 0.000 1.940 328 A HA -0.210 4.111 4.320 0.001 0.000 0.219 328 A C 1.537 178.993 177.584 -0.213 0.000 1.176 328 A CA 1.831 53.721 52.037 -0.244 0.000 0.631 328 A CB -0.518 18.371 19.000 -0.184 0.000 0.814 328 A HN 0.678 nan 8.150 nan 0.000 0.446 329 D N -2.354 117.895 120.400 -0.252 0.000 2.328 329 D HA 0.310 4.951 4.640 0.001 0.000 0.221 329 D C 0.991 177.201 176.300 -0.149 0.000 1.072 329 D CA 0.684 54.586 54.000 -0.163 0.000 0.850 329 D CB -0.617 40.111 40.800 -0.119 0.000 0.922 329 D HN 0.806 nan 8.370 nan 0.000 0.516 330 G N 0.319 108.981 108.800 -0.229 0.000 2.137 330 G HA2 -0.347 3.614 3.960 0.001 0.000 0.237 330 G HA3 -0.347 3.614 3.960 0.001 0.000 0.237 330 G C 0.062 174.997 174.900 0.058 0.000 1.002 330 G CA -0.123 44.931 45.100 -0.077 0.000 0.702 330 G HN 0.280 nan 8.290 nan 0.000 0.515 331 Y N -2.027 118.231 120.300 -0.069 0.000 3.125 331 Y HA -0.268 4.283 4.550 0.001 0.000 0.200 331 Y C 1.911 177.838 175.900 0.045 0.000 1.373 331 Y CA 1.033 59.116 58.100 -0.028 0.000 1.180 331 Y CB -2.050 36.423 38.460 0.021 0.000 1.381 331 Y HN 0.513 nan 8.280 nan 0.000 0.501 332 Q N -0.847 119.014 119.800 0.101 0.000 2.226 332 Q HA -0.047 4.294 4.340 0.001 0.000 0.204 332 Q C 0.679 176.772 176.000 0.154 0.000 0.975 332 Q CA 1.580 57.447 55.803 0.106 0.000 0.866 332 Q CB 0.152 28.926 28.738 0.060 0.000 0.915 332 Q HN 0.525 nan 8.270 nan 0.000 0.440 333 T N 3.281 117.958 114.554 0.205 0.000 2.807 333 T HA 0.359 4.709 4.350 0.001 0.000 0.279 333 T C -2.437 172.497 174.700 0.390 0.000 0.993 333 T CA -1.378 60.881 62.100 0.265 0.000 0.970 333 T CB 2.381 71.419 68.868 0.282 0.000 0.950 333 T HN 0.025 nan 8.240 nan 0.000 0.441 334 P HA 0.033 nan 4.420 nan 0.000 0.276 334 P C 0.945 178.388 177.300 0.237 0.000 1.252 334 P CA -0.753 62.536 63.100 0.316 0.000 0.802 334 P CB 1.112 32.945 31.700 0.221 0.000 1.035 335 W N 2.700 123.846 121.300 -0.257 0.000 2.304 335 W HA -0.261 4.399 4.660 0.001 0.000 0.315 335 W C 1.700 178.187 176.519 -0.053 0.000 1.233 335 W CA 2.743 59.739 57.345 -0.582 0.000 1.261 335 W CB -1.113 28.081 29.460 -0.442 0.000 1.150 335 W HN 0.462 nan 8.180 nan 0.000 0.494 336 S N 0.749 116.415 115.700 -0.057 0.000 2.370 336 S HA -0.226 4.245 4.470 0.001 0.000 0.226 336 S C 1.829 176.364 174.600 -0.109 0.000 1.033 336 S CA 1.847 59.948 58.200 -0.165 0.000 1.011 336 S CB -1.122 62.092 63.200 0.024 0.000 0.852 336 S HN 0.156 nan 8.310 nan 0.000 0.457 337 V N 0.289 120.219 119.914 0.028 0.000 2.307 337 V HA -0.120 4.001 4.120 0.001 0.000 0.245 337 V C 2.179 178.342 176.094 0.115 0.000 1.045 337 V CA 1.865 64.207 62.300 0.071 0.000 1.024 337 V CB -1.076 30.826 31.823 0.130 0.000 0.651 337 V HN 0.717 nan 8.190 nan 0.000 0.449 338 W N 0.346 121.646 121.300 0.001 0.000 2.358 338 W HA -0.222 4.439 4.660 0.001 0.000 0.303 338 W C 2.203 178.730 176.519 0.013 0.000 1.208 338 W CA 1.817 59.223 57.345 0.102 0.000 1.274 338 W CB -0.276 29.309 29.460 0.209 0.000 1.138 338 W HN 0.211 nan 8.180 nan 0.000 0.515 339 L N 1.752 122.961 121.223 -0.025 0.000 2.042 339 L HA -0.224 4.117 4.340 0.001 0.000 0.210 339 L C 2.304 179.015 176.870 -0.265 0.000 1.076 339 L CA 2.026 56.675 54.840 -0.318 0.000 0.749 339 L CB -1.036 40.555 42.059 -0.780 0.000 0.893 339 L HN -0.190 nan 8.230 nan 0.000 0.432 340 K N -0.160 120.122 120.400 -0.198 0.000 2.103 340 K HA -0.091 4.229 4.320 0.001 0.000 0.207 340 K C 2.171 178.649 176.600 -0.203 0.000 1.048 340 K CA 1.559 57.751 56.287 -0.159 0.000 0.930 340 K CB -0.620 31.819 32.500 -0.102 0.000 0.716 340 K HN 0.654 nan 8.250 nan 0.000 0.444 341 S N -0.239 115.312 115.700 -0.249 0.000 2.496 341 S HA -0.048 4.423 4.470 0.001 0.000 0.224 341 S C 0.352 174.517 174.600 -0.725 0.000 0.996 341 S CA 0.251 58.190 58.200 -0.436 0.000 0.927 341 S CB -0.270 62.662 63.200 -0.446 0.000 0.774 341 S HN 0.323 nan 8.310 nan 0.000 0.524 342 H N 1.439 120.143 119.070 -0.609 0.000 2.386 342 H HA 0.503 5.059 4.556 0.001 0.000 0.232 342 H C -3.112 171.952 175.328 -0.441 0.000 1.416 342 H CA -2.309 53.333 56.048 -0.677 0.000 1.285 342 H CB -0.225 28.775 29.762 -1.269 0.000 1.625 342 H HN 0.274 nan 8.280 nan 0.000 0.521 343 P HA 0.102 nan 4.420 nan 0.000 0.266 343 P C 0.198 177.450 177.300 -0.080 0.000 1.195 343 P CA -0.030 62.989 63.100 -0.135 0.000 0.768 343 P CB 0.830 32.463 31.700 -0.111 0.000 0.838 344 A N 3.563 126.350 122.820 -0.054 0.000 2.332 344 A HA 0.490 4.810 4.320 0.001 0.000 0.258 344 A C 0.219 177.786 177.584 -0.027 0.000 1.087 344 A CA -0.121 51.903 52.037 -0.023 0.000 0.802 344 A CB 0.060 19.041 19.000 -0.032 0.000 1.042 344 A HN 0.619 nan 8.150 nan 0.000 0.489 345 K N 0.698 121.091 120.400 -0.012 0.000 2.375 345 K HA 0.748 5.069 4.320 0.001 0.000 0.249 345 K C -0.098 176.506 176.600 0.008 0.000 0.942 345 K CA -0.319 55.968 56.287 -0.001 0.000 0.806 345 K CB 1.913 34.413 32.500 0.002 0.000 1.227 345 K HN 0.807 nan 8.250 nan 0.000 0.430 346 A N 0.000 122.839 122.820 0.032 0.000 2.254 346 A HA 0.000 4.321 4.320 0.001 0.000 0.244 346 A CA 0.000 52.066 52.037 0.048 0.000 0.836 346 A CB 0.000 19.050 19.000 0.084 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486