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_P 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 VGDRQLVKVA AWYDNEMSYT AQLVRTLAYL AELS 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 -0.047 0.000 0.836 2 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 3 V N 3.159 123.038 119.914 -0.060 0.000 2.458 3 V HA 0.068 4.187 4.120 -0.002 0.000 0.287 3 V C 0.571 176.616 176.094 -0.082 0.000 1.009 3 V CA 0.602 62.860 62.300 -0.069 0.000 1.091 3 V CB 0.187 31.967 31.823 -0.071 0.000 0.960 3 V HN 0.705 nan 8.190 nan 0.000 0.476 4 K N 4.567 124.916 120.400 -0.085 0.000 2.273 4 K HA 0.481 4.800 4.320 -0.002 0.000 0.287 4 K C -0.643 175.872 176.600 -0.142 0.000 1.089 4 K CA -0.221 56.006 56.287 -0.100 0.000 0.909 4 K CB 1.234 33.685 32.500 -0.082 0.000 1.123 4 K HN 0.492 nan 8.250 nan 0.000 0.473 5 V N 2.248 122.073 119.914 -0.148 0.000 2.547 5 V HA 0.659 4.778 4.120 -0.002 0.000 0.299 5 V C -0.173 175.791 176.094 -0.218 0.000 1.040 5 V CA -0.869 61.323 62.300 -0.180 0.000 0.913 5 V CB 1.619 33.364 31.823 -0.131 0.000 0.992 5 V HN 0.845 nan 8.190 nan 0.000 0.449 6 A N 4.959 127.577 122.820 -0.338 0.000 2.374 6 A HA 0.896 5.215 4.320 -0.002 0.000 0.317 6 A C -0.909 176.548 177.584 -0.212 0.000 1.094 6 A CA -0.608 51.202 52.037 -0.378 0.000 0.765 6 A CB 1.122 19.523 19.000 -0.998 0.000 1.268 6 A HN 0.743 nan 8.150 nan 0.000 0.438 7 I N 2.161 122.726 120.570 -0.009 0.000 2.382 7 I HA 0.211 4.380 4.170 -0.002 0.000 0.285 7 I C -0.456 175.784 176.117 0.204 0.000 1.007 7 I CA -0.555 60.820 61.300 0.125 0.000 1.142 7 I CB 1.584 39.764 38.000 0.301 0.000 1.289 7 I HN 0.634 nan 8.210 nan 0.000 0.453 8 N N 4.858 123.668 118.700 0.183 0.000 2.426 8 N HA 0.536 5.275 4.740 -0.002 0.000 0.257 8 N C -0.079 175.602 175.510 0.285 0.000 1.002 8 N CA 0.358 53.580 53.050 0.285 0.000 0.942 8 N CB 1.183 39.856 38.487 0.308 0.000 1.112 8 N HN 0.823 nan 8.380 nan 0.000 0.499 9 G N 3.042 112.032 108.800 0.317 0.000 3.110 9 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.506 9 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.506 9 G C -0.567 174.552 174.900 0.365 0.000 1.077 9 G CA -0.749 44.541 45.100 0.317 0.000 0.960 9 G HN 0.505 nan 8.290 nan 0.000 0.434 10 F N 3.613 123.650 119.950 0.144 0.000 2.871 10 F HA 0.489 5.015 4.527 -0.002 0.000 0.317 10 F C 1.311 177.159 175.800 0.080 0.000 1.193 10 F CA -0.216 57.847 58.000 0.104 0.000 1.311 10 F CB -0.141 38.906 39.000 0.079 0.000 1.380 10 F HN 0.609 nan 8.300 nan 0.000 0.557 11 G N 0.893 109.751 108.800 0.097 0.000 2.582 11 G HA2 0.123 4.081 3.960 -0.002 0.000 0.232 11 G HA3 0.123 4.081 3.960 -0.002 0.000 0.232 11 G C 1.173 176.037 174.900 -0.061 0.000 1.458 11 G CA -0.357 44.761 45.100 0.031 0.000 1.062 11 G HN 0.117 nan 8.290 nan 0.000 0.566 12 R N -0.695 119.795 120.500 -0.018 0.000 2.097 12 R HA -0.102 4.237 4.340 -0.002 0.000 0.236 12 R C 2.440 178.736 176.300 -0.007 0.000 1.135 12 R CA 1.082 57.167 56.100 -0.025 0.000 0.934 12 R CB -1.054 29.246 30.300 -0.000 0.000 0.846 12 R HN 0.436 nan 8.270 nan 0.000 0.431 13 I N -0.268 120.330 120.570 0.046 0.000 2.353 13 I HA -0.079 4.089 4.170 -0.002 0.000 0.248 13 I C 2.392 178.565 176.117 0.094 0.000 1.119 13 I CA 1.409 62.771 61.300 0.103 0.000 1.417 13 I CB -1.847 36.253 38.000 0.168 0.000 1.078 13 I HN 0.217 nan 8.210 nan 0.000 0.421 14 G N 1.095 109.947 108.800 0.088 0.000 2.418 14 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.217 14 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.217 14 G C 1.904 176.819 174.900 0.026 0.000 1.158 14 G CA 0.293 45.480 45.100 0.145 0.000 0.771 14 G HN 0.307 nan 8.290 nan 0.000 0.545 15 R N -0.249 120.048 120.500 -0.339 0.000 2.073 15 R HA 0.141 4.480 4.340 -0.002 0.000 0.229 15 R C 2.620 178.837 176.300 -0.139 0.000 1.120 15 R CA 0.681 56.403 56.100 -0.629 0.000 0.967 15 R CB -0.473 29.345 30.300 -0.803 0.000 0.862 15 R HN 0.327 nan 8.270 nan 0.000 0.436 16 L N 0.208 121.396 121.223 -0.057 0.000 2.141 16 L HA -0.086 4.253 4.340 -0.002 0.000 0.209 16 L C 2.617 179.536 176.870 0.082 0.000 1.094 16 L CA 0.973 55.832 54.840 0.031 0.000 0.763 16 L CB -0.527 41.552 42.059 0.033 0.000 0.908 16 L HN 0.223 nan 8.230 nan 0.000 0.437 17 A N -0.216 122.662 122.820 0.097 0.000 1.929 17 A HA -0.227 4.092 4.320 -0.002 0.000 0.216 17 A C 2.150 179.808 177.584 0.124 0.000 1.176 17 A CA 1.014 53.106 52.037 0.092 0.000 0.628 17 A CB -0.681 18.375 19.000 0.093 0.000 0.816 17 A HN 0.372 nan 8.150 nan 0.000 0.444 18 F N 0.719 120.718 119.950 0.082 0.000 2.069 18 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 18 F C 2.490 178.350 175.800 0.100 0.000 1.113 18 F CA 2.117 60.196 58.000 0.132 0.000 1.214 18 F CB -0.141 39.028 39.000 0.282 0.000 0.978 18 F HN 0.101 nan 8.300 nan 0.000 0.474 19 R N -0.426 120.284 120.500 0.349 0.000 2.096 19 R HA -0.184 4.155 4.340 -0.002 0.000 0.235 19 R C 2.300 178.704 176.300 0.173 0.000 1.127 19 R CA 1.417 57.727 56.100 0.349 0.000 0.968 19 R CB -0.409 30.073 30.300 0.303 0.000 0.861 19 R HN 0.144 nan 8.270 nan 0.000 0.440 20 R N 1.334 121.885 120.500 0.085 0.000 2.081 20 R HA -0.039 4.300 4.340 -0.002 0.000 0.235 20 R C 1.921 178.200 176.300 -0.035 0.000 1.131 20 R CA 1.416 57.525 56.100 0.014 0.000 0.960 20 R CB -0.529 29.767 30.300 -0.007 0.000 0.856 20 R HN 0.189 nan 8.270 nan 0.000 0.436 21 I N 0.731 121.255 120.570 -0.076 0.000 2.454 21 I HA -0.278 3.891 4.170 -0.002 0.000 0.254 21 I C 1.837 177.865 176.117 -0.148 0.000 1.156 21 I CA 0.889 62.106 61.300 -0.139 0.000 1.433 21 I CB -0.224 37.658 38.000 -0.196 0.000 1.082 21 I HN 0.216 nan 8.210 nan 0.000 0.432 22 Q N 0.688 120.412 119.800 -0.127 0.000 2.084 22 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 22 Q C 1.833 177.813 176.000 -0.034 0.000 0.978 22 Q CA 1.455 57.226 55.803 -0.053 0.000 0.844 22 Q CB -0.435 28.370 28.738 0.112 0.000 0.898 22 Q HN 0.580 nan 8.270 nan 0.000 0.426 23 E N 0.033 120.216 120.200 -0.029 0.000 2.478 23 E HA 0.000 4.349 4.350 -0.002 0.000 0.198 23 E C -0.313 176.255 176.600 -0.054 0.000 1.046 23 E CA 0.043 56.419 56.400 -0.040 0.000 0.870 23 E CB 0.473 30.151 29.700 -0.036 0.000 0.818 23 E HN -0.026 nan 8.360 nan 0.000 0.527 24 V N 2.358 122.232 119.914 -0.065 0.000 2.325 24 V HA 0.079 4.198 4.120 -0.002 0.000 0.280 24 V C 0.156 176.209 176.094 -0.069 0.000 1.016 24 V CA -0.670 61.587 62.300 -0.071 0.000 0.818 24 V CB 1.345 33.116 31.823 -0.087 0.000 1.019 24 V HN 0.077 nan 8.190 nan 0.000 0.434 25 E N 2.600 122.766 120.200 -0.056 0.000 2.508 25 E HA 0.070 4.418 4.350 -0.002 0.000 0.266 25 E C 1.450 178.017 176.600 -0.054 0.000 1.010 25 E CA 1.341 57.710 56.400 -0.050 0.000 0.955 25 E CB 0.616 30.292 29.700 -0.040 0.000 0.946 25 E HN 1.073 nan 8.360 nan 0.000 0.454 26 G N 2.319 111.088 108.800 -0.052 0.000 2.228 26 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.270 26 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.270 26 G C -0.000 174.861 174.900 -0.065 0.000 0.976 26 G CA 0.438 45.506 45.100 -0.053 0.000 0.636 26 G HN 0.318 nan 8.290 nan 0.000 0.542 27 L N 1.075 122.251 121.223 -0.077 0.000 2.275 27 L HA 0.658 4.997 4.340 -0.002 0.000 0.288 27 L C -0.203 176.600 176.870 -0.112 0.000 1.046 27 L CA -0.543 54.241 54.840 -0.093 0.000 0.805 27 L CB 1.666 43.665 42.059 -0.101 0.000 1.193 27 L HN 0.098 nan 8.230 nan 0.000 0.426 28 E N 3.081 123.212 120.200 -0.114 0.000 2.246 28 E HA 0.346 4.695 4.350 -0.002 0.000 0.266 28 E C -1.228 175.291 176.600 -0.135 0.000 0.880 28 E CA -0.606 55.717 56.400 -0.128 0.000 0.762 28 E CB 2.605 32.250 29.700 -0.091 0.000 1.180 28 E HN 0.130 nan 8.360 nan 0.000 0.416 29 V N 3.732 123.539 119.914 -0.177 0.000 2.389 29 V HA 0.030 4.149 4.120 -0.002 0.000 0.264 29 V C 1.455 177.520 176.094 -0.048 0.000 1.049 29 V CA -0.099 62.139 62.300 -0.103 0.000 0.932 29 V CB 0.766 32.549 31.823 -0.067 0.000 1.011 29 V HN 0.620 nan 8.190 nan 0.000 0.475 30 V N 2.260 122.142 119.914 -0.053 0.000 3.307 30 V HA 0.661 4.780 4.120 -0.002 0.000 0.253 30 V C 0.719 176.810 176.094 -0.004 0.000 1.149 30 V CA 0.878 63.157 62.300 -0.035 0.000 1.112 30 V CB 0.089 31.893 31.823 -0.030 0.000 0.777 30 V HN 0.842 nan 8.190 nan 0.000 0.464 31 A N -0.817 122.015 122.820 0.019 0.000 2.594 31 A HA 0.830 5.149 4.320 -0.002 0.000 0.295 31 A C -1.325 176.332 177.584 0.121 0.000 1.071 31 A CA -0.420 51.697 52.037 0.134 0.000 0.685 31 A CB 2.319 21.580 19.000 0.435 0.000 1.285 31 A HN 0.415 nan 8.150 nan 0.000 0.405 32 V N 1.354 121.353 119.914 0.141 0.000 2.760 32 V HA 0.605 4.724 4.120 -0.002 0.000 0.309 32 V C -1.006 175.229 176.094 0.236 0.000 1.077 32 V CA -0.602 61.732 62.300 0.057 0.000 0.910 32 V CB 2.298 33.903 31.823 -0.364 0.000 1.008 32 V HN 0.991 nan 8.190 nan 0.000 0.424 33 N N 3.399 122.274 118.700 0.291 0.000 2.296 33 N HA 0.580 5.318 4.740 -0.002 0.000 0.294 33 N C -1.046 174.612 175.510 0.247 0.000 1.033 33 N CA -0.373 52.865 53.050 0.314 0.000 0.839 33 N CB 2.060 40.770 38.487 0.371 0.000 1.395 33 N HN 0.817 nan 8.380 nan 0.000 0.479 34 D N 1.868 122.389 120.400 0.201 0.000 3.455 34 D HA 0.367 5.006 4.640 -0.002 0.000 0.320 34 D C -0.867 175.517 176.300 0.140 0.000 1.401 34 D CA -0.217 53.898 54.000 0.191 0.000 0.982 34 D CB 0.710 41.637 40.800 0.211 0.000 1.397 34 D HN 0.430 nan 8.370 nan 0.000 0.607 35 L N 1.000 122.293 121.223 0.118 0.000 3.291 35 L HA 0.330 4.669 4.340 -0.002 0.000 0.307 35 L C 0.205 177.113 176.870 0.063 0.000 1.303 35 L CA -0.044 54.843 54.840 0.078 0.000 0.949 35 L CB 1.366 43.462 42.059 0.062 0.000 1.375 35 L HN 0.178 nan 8.230 nan 0.000 0.596 36 T N -1.433 113.161 114.554 0.067 0.000 2.681 36 T HA 0.352 4.700 4.350 -0.002 0.000 0.296 36 T C -1.753 172.970 174.700 0.039 0.000 1.157 36 T CA -0.516 61.614 62.100 0.051 0.000 1.025 36 T CB 1.782 70.686 68.868 0.060 0.000 1.441 36 T HN 0.292 nan 8.240 nan 0.000 0.504 37 D N 0.287 120.702 120.400 0.025 0.000 2.432 37 D HA 0.291 4.930 4.640 -0.002 0.000 0.258 37 D C 0.599 176.906 176.300 0.011 0.000 1.146 37 D CA -0.372 53.636 54.000 0.014 0.000 1.015 37 D CB 0.354 41.158 40.800 0.005 0.000 1.107 37 D HN 0.478 nan 8.370 nan 0.000 0.529 38 D N -0.342 120.064 120.400 0.010 0.000 2.144 38 D HA -0.173 4.466 4.640 -0.002 0.000 0.199 38 D C 1.202 177.485 176.300 -0.028 0.000 0.984 38 D CA 1.141 55.154 54.000 0.021 0.000 0.834 38 D CB -0.181 40.652 40.800 0.055 0.000 0.955 38 D HN 0.540 nan 8.370 nan 0.000 0.465 39 D N 0.086 120.478 120.400 -0.013 0.000 2.117 39 D HA -0.153 4.486 4.640 -0.002 0.000 0.197 39 D C 1.982 178.275 176.300 -0.013 0.000 0.987 39 D CA 0.754 54.744 54.000 -0.016 0.000 0.829 39 D CB -0.050 40.742 40.800 -0.013 0.000 0.961 39 D HN 0.018 nan 8.370 nan 0.000 0.460 40 M N -0.453 119.142 119.600 -0.009 0.000 2.156 40 M HA 0.025 4.504 4.480 -0.002 0.000 0.264 40 M C 1.758 178.075 176.300 0.028 0.000 1.067 40 M CA 1.281 56.593 55.300 0.020 0.000 1.131 40 M CB -0.211 32.401 32.600 0.021 0.000 1.368 40 M HN 0.083 nan 8.290 nan 0.000 0.416 41 L N -0.356 120.853 121.223 -0.023 0.000 2.027 41 L HA -0.119 4.220 4.340 -0.002 0.000 0.206 41 L C 2.626 179.324 176.870 -0.287 0.000 1.074 41 L CA 1.193 56.008 54.840 -0.040 0.000 0.745 41 L CB -1.281 40.728 42.059 -0.082 0.000 0.898 41 L HN 0.433 nan 8.230 nan 0.000 0.433 42 A N -0.413 122.095 122.820 -0.520 0.000 1.883 42 A HA -0.323 3.996 4.320 -0.002 0.000 0.217 42 A C 2.123 179.551 177.584 -0.259 0.000 1.186 42 A CA 2.166 53.834 52.037 -0.616 0.000 0.624 42 A CB -0.959 17.791 19.000 -0.416 0.000 0.822 42 A HN 0.534 nan 8.150 nan 0.000 0.444 43 H N -0.247 118.730 119.070 -0.154 0.000 2.353 43 H HA 0.002 4.557 4.556 -0.002 0.000 0.300 43 H C 1.685 177.019 175.328 0.009 0.000 1.090 43 H CA 1.969 58.016 56.048 -0.001 0.000 1.327 43 H CB -0.197 29.596 29.762 0.052 0.000 1.383 43 H HN 0.372 nan 8.280 nan 0.000 0.508 44 L N -0.396 120.829 121.223 0.003 0.000 2.291 44 L HA -0.066 4.273 4.340 -0.002 0.000 0.214 44 L C 2.215 178.959 176.870 -0.210 0.000 1.120 44 L CA 0.368 55.168 54.840 -0.065 0.000 0.799 44 L CB -0.204 41.842 42.059 -0.022 0.000 0.925 44 L HN 0.314 nan 8.230 nan 0.000 0.446 45 L N 0.330 121.373 121.223 -0.299 0.000 2.044 45 L HA -0.179 4.160 4.340 -0.002 0.000 0.205 45 L C 2.494 179.147 176.870 -0.361 0.000 1.075 45 L CA 1.824 56.413 54.840 -0.418 0.000 0.747 45 L CB -0.460 41.278 42.059 -0.535 0.000 0.903 45 L HN 0.059 nan 8.230 nan 0.000 0.435 46 K N -1.726 118.443 120.400 -0.385 0.000 2.097 46 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 46 K C -0.489 175.735 176.600 -0.626 0.000 1.049 46 K CA 1.089 57.077 56.287 -0.498 0.000 0.933 46 K CB -0.031 32.044 32.500 -0.708 0.000 0.717 46 K HN 0.296 nan 8.250 nan 0.000 0.442 47 Y N -0.067 120.110 120.300 -0.205 0.000 2.376 47 Y HA 0.344 4.893 4.550 -0.001 0.000 0.340 47 Y C -0.908 174.914 175.900 -0.130 0.000 0.965 47 Y CA -1.577 56.413 58.100 -0.183 0.000 1.078 47 Y CB 1.862 40.133 38.460 -0.315 0.000 1.193 47 Y HN -0.090 nan 8.280 nan 0.000 0.452 48 D N 1.456 121.906 120.400 0.083 0.000 2.763 48 D HA 0.167 4.806 4.640 -0.002 0.000 0.235 48 D C 0.310 176.634 176.300 0.039 0.000 1.334 48 D CA -0.142 53.876 54.000 0.030 0.000 0.950 48 D CB 2.143 42.944 40.800 0.002 0.000 1.433 48 D HN 0.607 nan 8.370 nan 0.000 0.580 49 T N 2.840 117.412 114.554 0.030 0.000 2.624 49 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 49 T C 1.773 176.480 174.700 0.012 0.000 1.041 49 T CA 1.328 63.443 62.100 0.025 0.000 1.159 49 T CB 0.088 68.970 68.868 0.024 0.000 0.863 49 T HN 0.463 nan 8.240 nan 0.000 0.434 50 M N 0.196 119.795 119.600 -0.002 0.000 2.534 50 M HA 0.198 4.677 4.480 -0.002 0.000 0.263 50 M C 1.780 178.075 176.300 -0.008 0.000 1.152 50 M CA 0.868 56.159 55.300 -0.014 0.000 1.145 50 M CB -0.428 32.149 32.600 -0.038 0.000 1.333 50 M HN 0.153 nan 8.290 nan 0.000 0.477 51 Q N 0.478 120.279 119.800 0.001 0.000 2.319 51 Q HA 0.362 4.701 4.340 -0.002 0.000 0.202 51 Q C 0.795 176.806 176.000 0.019 0.000 0.896 51 Q CA 0.479 56.287 55.803 0.009 0.000 0.942 51 Q CB 0.654 29.401 28.738 0.014 0.000 1.083 51 Q HN 0.558 nan 8.270 nan 0.000 0.510 52 G N 1.923 110.738 108.800 0.024 0.000 2.795 52 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.664 52 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.664 52 G C -0.845 174.082 174.900 0.045 0.000 1.381 52 G CA -0.821 44.299 45.100 0.034 0.000 0.853 52 G HN 0.257 nan 8.290 nan 0.000 0.545 53 R N -0.780 119.746 120.500 0.043 0.000 2.590 53 R HA 0.352 4.691 4.340 -0.002 0.000 0.274 53 R C 0.296 176.609 176.300 0.022 0.000 1.061 53 R CA -0.270 55.838 56.100 0.013 0.000 1.081 53 R CB 0.449 30.759 30.300 0.016 0.000 0.984 53 R HN 0.453 nan 8.270 nan 0.000 0.448 54 F N 2.523 122.384 119.950 -0.148 0.000 2.504 54 F HA -0.027 4.499 4.527 -0.002 0.000 0.369 54 F C 1.602 177.352 175.800 -0.082 0.000 1.082 54 F CA 0.099 58.041 58.000 -0.095 0.000 1.216 54 F CB 0.939 39.876 39.000 -0.104 0.000 1.108 54 F HN 0.658 nan 8.300 nan 0.000 0.554 55 T N 2.119 116.320 114.554 -0.588 0.000 2.821 55 T HA 0.114 4.463 4.350 -0.002 0.000 0.267 55 T C 1.255 175.690 174.700 -0.442 0.000 1.046 55 T CA 0.571 62.415 62.100 -0.426 0.000 1.139 55 T CB -0.934 67.730 68.868 -0.340 0.000 0.871 55 T HN 0.659 nan 8.240 nan 0.000 0.454 56 G N 1.120 109.409 108.800 -0.852 0.000 2.684 56 G HA2 0.399 4.357 3.960 -0.002 0.000 0.255 56 G HA3 0.399 4.357 3.960 -0.002 0.000 0.255 56 G C -0.526 174.427 174.900 0.088 0.000 1.219 56 G CA -0.641 44.290 45.100 -0.281 0.000 0.901 56 G HN 0.289 nan 8.290 nan 0.000 0.548 57 E N -0.422 119.870 120.200 0.153 0.000 2.167 57 E HA 0.338 4.687 4.350 -0.002 0.000 0.284 57 E C -0.479 176.249 176.600 0.213 0.000 1.016 57 E CA -0.285 56.204 56.400 0.149 0.000 0.817 57 E CB 1.695 31.451 29.700 0.092 0.000 1.080 57 E HN 0.090 nan 8.360 nan 0.000 0.397 58 V N 3.689 123.702 119.914 0.166 0.000 2.417 58 V HA 0.313 4.432 4.120 -0.002 0.000 0.291 58 V C 0.057 176.208 176.094 0.095 0.000 1.024 58 V CA -0.693 61.687 62.300 0.133 0.000 0.861 58 V CB 1.402 33.233 31.823 0.015 0.000 0.985 58 V HN 0.607 nan 8.190 nan 0.000 0.436 59 E N 3.704 123.978 120.200 0.124 0.000 2.292 59 E HA 0.670 5.019 4.350 -0.002 0.000 0.272 59 E C -1.511 175.165 176.600 0.127 0.000 0.881 59 E CA -0.933 55.526 56.400 0.099 0.000 0.754 59 E CB 2.269 32.019 29.700 0.082 0.000 1.201 59 E HN 0.265 nan 8.360 nan 0.000 0.425 60 V N 3.108 123.078 119.914 0.094 0.000 2.555 60 V HA 0.187 4.306 4.120 -0.002 0.000 0.286 60 V C 0.701 176.840 176.094 0.076 0.000 1.044 60 V CA -0.114 62.247 62.300 0.101 0.000 1.026 60 V CB 0.580 32.437 31.823 0.056 0.000 0.981 60 V HN 0.648 nan 8.190 nan 0.000 0.480 61 V N 2.058 122.016 119.914 0.073 0.000 3.707 61 V HA 0.669 4.788 4.120 -0.002 0.000 0.293 61 V C 0.364 176.465 176.094 0.012 0.000 1.307 61 V CA -0.383 61.934 62.300 0.030 0.000 0.971 61 V CB 1.489 33.319 31.823 0.011 0.000 1.263 61 V HN 0.577 nan 8.190 nan 0.000 0.473 62 D N 0.296 120.689 120.400 -0.012 0.000 2.431 62 D HA 0.153 4.792 4.640 -0.002 0.000 0.235 62 D C 2.005 178.266 176.300 -0.065 0.000 0.980 62 D CA 1.364 55.348 54.000 -0.027 0.000 0.912 62 D CB -0.581 40.207 40.800 -0.020 0.000 1.056 62 D HN 0.784 nan 8.370 nan 0.000 0.494 63 G N 0.255 109.007 108.800 -0.080 0.000 2.507 63 G HA2 0.034 3.993 3.960 -0.002 0.000 0.221 63 G HA3 0.034 3.993 3.960 -0.002 0.000 0.221 63 G C 1.020 175.794 174.900 -0.211 0.000 1.119 63 G CA 1.748 46.763 45.100 -0.143 0.000 0.751 63 G HN 0.599 nan 8.290 nan 0.000 0.574 64 G N -0.992 107.728 108.800 -0.133 0.000 2.401 64 G HA2 0.427 4.386 3.960 -0.002 0.000 0.068 64 G HA3 0.427 4.386 3.960 -0.002 0.000 0.068 64 G C -0.695 174.255 174.900 0.083 0.000 0.911 64 G CA -0.063 44.982 45.100 -0.092 0.000 1.242 64 G HN 0.916 nan 8.290 nan 0.000 0.504 65 F N -0.238 119.644 119.950 -0.113 0.000 2.645 65 F HA 0.926 5.453 4.527 -0.001 0.000 0.310 65 F C -0.590 175.186 175.800 -0.040 0.000 1.102 65 F CA -1.567 56.387 58.000 -0.077 0.000 0.952 65 F CB 1.385 40.326 39.000 -0.098 0.000 1.326 65 F HN 0.414 nan 8.300 nan 0.000 0.456 66 R N 1.007 121.595 120.500 0.147 0.000 2.532 66 R HA 0.797 5.136 4.340 -0.002 0.000 0.295 66 R C -1.711 174.711 176.300 0.203 0.000 0.968 66 R CA -1.136 55.019 56.100 0.091 0.000 0.916 66 R CB 2.317 32.660 30.300 0.071 0.000 1.124 66 R HN 0.640 nan 8.270 nan 0.000 0.463 67 V N 3.630 123.665 119.914 0.201 0.000 2.409 67 V HA 0.175 4.294 4.120 -0.002 0.000 0.290 67 V C -0.294 175.938 176.094 0.229 0.000 1.017 67 V CA -0.892 61.587 62.300 0.298 0.000 0.841 67 V CB 1.192 33.293 31.823 0.462 0.000 1.003 67 V HN 0.965 nan 8.190 nan 0.000 0.426 68 N N 4.070 122.887 118.700 0.196 0.000 2.725 68 N HA -0.227 4.512 4.740 -0.002 0.000 0.251 68 N C 1.184 176.745 175.510 0.084 0.000 1.031 68 N CA 0.683 53.807 53.050 0.123 0.000 0.720 68 N CB -0.798 37.758 38.487 0.115 0.000 0.930 68 N HN 1.378 nan 8.380 nan 0.000 0.543 69 G N -1.119 107.727 108.800 0.078 0.000 2.245 69 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.264 69 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.264 69 G C 0.045 174.968 174.900 0.038 0.000 0.985 69 G CA 0.683 45.813 45.100 0.050 0.000 0.625 69 G HN 0.362 nan 8.290 nan 0.000 0.536 70 K N 1.355 121.785 120.400 0.050 0.000 2.276 70 K HA 0.307 4.626 4.320 -0.002 0.000 0.285 70 K C 0.166 176.767 176.600 0.001 0.000 1.062 70 K CA -0.424 55.879 56.287 0.026 0.000 0.918 70 K CB 1.566 34.086 32.500 0.033 0.000 1.055 70 K HN 0.535 nan 8.250 nan 0.000 0.477 71 E N 2.651 122.831 120.200 -0.033 0.000 2.290 71 E HA 0.125 4.474 4.350 -0.002 0.000 0.277 71 E C -0.967 175.541 176.600 -0.152 0.000 1.035 71 E CA -0.464 55.884 56.400 -0.087 0.000 0.873 71 E CB 0.865 30.524 29.700 -0.068 0.000 1.029 71 E HN 0.136 nan 8.360 nan 0.000 0.419 72 V N 6.205 125.926 119.914 -0.323 0.000 2.357 72 V HA 0.209 4.328 4.120 -0.002 0.000 0.284 72 V C -0.027 175.778 176.094 -0.483 0.000 1.018 72 V CA -1.012 61.023 62.300 -0.442 0.000 0.841 72 V CB 1.349 32.705 31.823 -0.779 0.000 0.991 72 V HN 0.590 nan 8.190 nan 0.000 0.437 73 K N 3.172 123.400 120.400 -0.287 0.000 2.350 73 K HA 0.356 4.675 4.320 -0.002 0.000 0.279 73 K C 0.399 176.734 176.600 -0.443 0.000 1.027 73 K CA 0.135 56.216 56.287 -0.342 0.000 0.969 73 K CB 1.304 33.696 32.500 -0.179 0.000 0.954 73 K HN 0.856 nan 8.250 nan 0.000 0.474 74 S N 2.049 117.393 115.700 -0.593 0.000 2.532 74 S HA 0.793 5.262 4.470 -0.002 0.000 0.301 74 S C -0.608 173.543 174.600 -0.749 0.000 1.083 74 S CA -0.787 57.156 58.200 -0.428 0.000 1.025 74 S CB 0.834 63.938 63.200 -0.160 0.000 1.056 74 S HN 0.372 nan 8.310 nan 0.000 0.494 75 F N 0.049 120.016 119.950 0.028 0.000 2.640 75 F HA 0.659 5.185 4.527 -0.002 0.000 0.324 75 F C 0.778 176.589 175.800 0.018 0.000 1.077 75 F CA -1.014 56.992 58.000 0.010 0.000 0.965 75 F CB 2.419 41.407 39.000 -0.020 0.000 1.351 75 F HN 0.574 nan 8.300 nan 0.000 0.487 76 S N 0.474 116.295 115.700 0.202 0.000 2.617 76 S HA 0.190 4.659 4.470 -0.002 0.000 0.237 76 S C -0.862 173.787 174.600 0.082 0.000 1.142 76 S CA -0.264 58.006 58.200 0.116 0.000 1.167 76 S CB -0.207 63.036 63.200 0.073 0.000 1.068 76 S HN 0.336 nan 8.310 nan 0.000 0.470 77 E N 3.051 123.294 120.200 0.072 0.000 2.081 77 E HA 0.278 4.627 4.350 -0.002 0.000 0.276 77 E C -1.880 174.730 176.600 0.016 0.000 0.950 77 E CA -2.411 53.990 56.400 0.001 0.000 0.776 77 E CB 1.493 31.133 29.700 -0.100 0.000 1.094 77 E HN 0.148 nan 8.360 nan 0.000 0.402 78 P HA -0.052 nan 4.420 nan 0.000 0.226 78 P C 0.061 177.401 177.300 0.067 0.000 1.153 78 P CA 0.580 63.698 63.100 0.030 0.000 0.777 78 P CB 0.523 32.211 31.700 -0.020 0.000 0.794 79 D N -0.561 119.852 120.400 0.021 0.000 2.381 79 D HA 0.427 5.066 4.640 -0.002 0.000 0.235 79 D C 1.080 177.337 176.300 -0.072 0.000 1.068 79 D CA -0.736 53.284 54.000 0.034 0.000 0.832 79 D CB 1.304 42.100 40.800 -0.007 0.000 1.101 79 D HN -0.169 nan 8.370 nan 0.000 0.515 80 A N 2.841 125.597 122.820 -0.106 0.000 1.969 80 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 80 A C 2.035 179.366 177.584 -0.421 0.000 1.169 80 A CA 1.595 53.376 52.037 -0.427 0.000 0.635 80 A CB -0.650 17.721 19.000 -1.048 0.000 0.810 80 A HN 0.631 nan 8.150 nan 0.000 0.445 81 S N -0.204 115.344 115.700 -0.253 0.000 2.469 81 S HA -0.109 4.360 4.470 -0.002 0.000 0.238 81 S C 1.465 175.930 174.600 -0.224 0.000 0.998 81 S CA 1.253 59.337 58.200 -0.194 0.000 0.957 81 S CB -0.171 62.972 63.200 -0.094 0.000 0.764 81 S HN 0.476 nan 8.310 nan 0.000 0.514 82 K N 0.812 121.061 120.400 -0.251 0.000 2.426 82 K HA 0.345 4.664 4.320 -0.002 0.000 0.193 82 K C 0.408 176.771 176.600 -0.394 0.000 1.028 82 K CA -0.098 56.039 56.287 -0.249 0.000 1.047 82 K CB -0.365 32.029 32.500 -0.178 0.000 0.821 82 K HN 0.442 nan 8.250 nan 0.000 0.513 83 L N 3.541 124.392 121.223 -0.620 0.000 2.456 83 L HA 0.050 4.389 4.340 -0.002 0.000 0.272 83 L C -1.616 174.702 176.870 -0.920 0.000 1.189 83 L CA -1.235 52.971 54.840 -1.056 0.000 0.846 83 L CB 0.260 41.236 42.059 -1.805 0.000 1.111 83 L HN -0.101 nan 8.230 nan 0.000 0.475 84 P HA -0.000 nan 4.420 nan 0.000 0.214 84 P C 0.410 177.666 177.300 -0.074 0.000 1.807 84 P CA 0.048 62.918 63.100 -0.382 0.000 0.921 84 P CB -0.256 31.261 31.700 -0.305 0.000 1.835 85 W N 1.538 122.755 121.300 -0.139 0.000 2.425 85 W HA -0.135 4.524 4.660 -0.002 0.000 0.277 85 W C 2.243 178.735 176.519 -0.047 0.000 1.231 85 W CA 0.259 57.557 57.345 -0.079 0.000 1.248 85 W CB -0.191 29.244 29.460 -0.041 0.000 1.117 85 W HN 0.174 nan 8.180 nan 0.000 0.568 86 K N 0.166 120.667 120.400 0.170 0.000 2.097 86 K HA -0.155 4.164 4.320 -0.002 0.000 0.205 86 K C 1.188 177.834 176.600 0.077 0.000 1.050 86 K CA 1.882 58.226 56.287 0.096 0.000 0.938 86 K CB -0.546 31.985 32.500 0.052 0.000 0.718 86 K HN -0.048 nan 8.250 nan 0.000 0.442 87 D N 1.001 121.443 120.400 0.070 0.000 2.219 87 D HA -0.046 4.593 4.640 -0.002 0.000 0.205 87 D C 1.734 178.085 176.300 0.086 0.000 0.970 87 D CA 0.917 54.955 54.000 0.063 0.000 0.851 87 D CB 0.121 40.951 40.800 0.050 0.000 0.943 87 D HN 0.278 nan 8.370 nan 0.000 0.488 88 L N -0.479 120.819 121.223 0.124 0.000 2.616 88 L HA 0.135 4.474 4.340 -0.002 0.000 0.229 88 L C -0.255 176.655 176.870 0.068 0.000 1.110 88 L CA -0.145 54.768 54.840 0.122 0.000 0.884 88 L CB -0.162 42.019 42.059 0.204 0.000 1.115 88 L HN -0.125 nan 8.230 nan 0.000 0.481 89 N N 1.029 119.767 118.700 0.063 0.000 2.727 89 N HA -0.166 4.573 4.740 -0.002 0.000 0.251 89 N C -0.431 175.067 175.510 -0.019 0.000 1.040 89 N CA 0.278 53.343 53.050 0.025 0.000 0.712 89 N CB -0.790 37.705 38.487 0.013 0.000 0.912 89 N HN 0.066 nan 8.380 nan 0.000 0.545 90 I N 0.405 120.950 120.570 -0.043 0.000 2.598 90 I HA -0.036 4.133 4.170 -0.002 0.000 0.284 90 I C 1.519 177.553 176.117 -0.140 0.000 1.140 90 I CA 0.318 61.511 61.300 -0.177 0.000 1.420 90 I CB 0.591 38.325 38.000 -0.445 0.000 1.387 90 I HN 0.253 nan 8.210 nan 0.000 0.553 91 D N 5.263 125.579 120.400 -0.140 0.000 2.110 91 D HA 0.026 4.665 4.640 -0.002 0.000 0.202 91 D C 0.323 176.547 176.300 -0.128 0.000 0.975 91 D CA 1.395 55.331 54.000 -0.107 0.000 0.839 91 D CB 0.506 41.251 40.800 -0.091 0.000 0.996 91 D HN 0.272 nan 8.370 nan 0.000 0.464 92 V N 1.104 120.914 119.914 -0.174 0.000 2.686 92 V HA 0.271 4.390 4.120 -0.002 0.000 0.306 92 V C -0.222 175.706 176.094 -0.276 0.000 1.065 92 V CA -0.888 61.305 62.300 -0.179 0.000 0.894 92 V CB 2.816 34.567 31.823 -0.120 0.000 1.004 92 V HN -0.247 nan 8.190 nan 0.000 0.424 93 V N 5.440 125.163 119.914 -0.319 0.000 2.439 93 V HA 0.397 4.516 4.120 -0.002 0.000 0.282 93 V C 0.011 175.962 176.094 -0.238 0.000 1.039 93 V CA -0.434 61.621 62.300 -0.408 0.000 0.913 93 V CB 1.568 33.004 31.823 -0.645 0.000 0.983 93 V HN 0.635 nan 8.190 nan 0.000 0.460 94 L N 4.415 125.542 121.223 -0.159 0.000 2.283 94 L HA 0.387 4.726 4.340 -0.002 0.000 0.287 94 L C 0.273 177.129 176.870 -0.024 0.000 1.073 94 L CA -0.299 54.511 54.840 -0.050 0.000 0.822 94 L CB 0.903 42.971 42.059 0.016 0.000 1.186 94 L HN 0.640 nan 8.230 nan 0.000 0.436 95 E N 3.156 123.356 120.200 -0.001 0.000 1.993 95 E HA 0.183 4.532 4.350 -0.002 0.000 0.271 95 E C -0.512 176.183 176.600 0.159 0.000 1.008 95 E CA -0.420 56.020 56.400 0.065 0.000 0.814 95 E CB 0.451 30.200 29.700 0.082 0.000 1.098 95 E HN 0.554 nan 8.360 nan 0.000 0.407 96 C N 3.379 122.792 119.300 0.189 0.000 2.849 96 C HA 0.176 4.635 4.460 -0.002 0.000 0.271 96 C C 1.659 176.780 174.990 0.219 0.000 1.519 96 C CA 0.219 59.353 59.018 0.194 0.000 1.783 96 C CB -1.278 26.574 27.740 0.187 0.000 2.869 96 C HN 0.822 nan 8.230 nan 0.000 0.527 97 T N -2.478 112.248 114.554 0.287 0.000 3.014 97 T HA 0.254 4.603 4.350 -0.002 0.000 0.263 97 T C 1.869 176.708 174.700 0.232 0.000 1.078 97 T CA 1.553 63.867 62.100 0.356 0.000 1.135 97 T CB -0.145 69.053 68.868 0.552 0.000 0.895 97 T HN 1.020 nan 8.240 nan 0.000 0.480 98 G N 0.661 109.537 108.800 0.126 0.000 2.205 98 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.261 98 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.261 98 G C 0.422 175.154 174.900 -0.280 0.000 0.980 98 G CA 0.260 45.291 45.100 -0.115 0.000 0.632 98 G HN 0.563 nan 8.290 nan 0.000 0.533 99 F N -0.582 119.454 119.950 0.142 0.000 2.653 99 F HA 0.502 5.028 4.527 -0.002 0.000 0.304 99 F C 1.013 176.688 175.800 -0.209 0.000 1.092 99 F CA -0.220 57.768 58.000 -0.021 0.000 1.279 99 F CB 0.497 39.454 39.000 -0.072 0.000 1.044 99 F HN 0.202 nan 8.300 nan 0.000 0.564 100 Y N -0.622 119.803 120.300 0.209 0.000 2.666 100 Y HA 0.129 4.678 4.550 -0.002 0.000 0.264 100 Y C 1.039 177.018 175.900 0.132 0.000 1.054 100 Y CA -0.779 57.426 58.100 0.175 0.000 1.121 100 Y CB -0.010 38.581 38.460 0.219 0.000 1.190 100 Y HN -0.095 nan 8.280 nan 0.000 0.587 101 T N -2.406 112.252 114.554 0.173 0.000 4.099 101 T HA 0.273 4.622 4.350 -0.002 0.000 0.223 101 T C -0.456 174.306 174.700 0.104 0.000 0.968 101 T CA -0.104 62.072 62.100 0.126 0.000 0.966 101 T CB -0.419 68.488 68.868 0.065 0.000 1.328 101 T HN 0.358 nan 8.240 nan 0.000 0.783 102 D N -0.419 120.061 120.400 0.132 0.000 2.878 102 D HA 0.215 4.854 4.640 -0.002 0.000 0.211 102 D C 0.796 177.171 176.300 0.125 0.000 1.271 102 D CA -0.797 53.265 54.000 0.105 0.000 0.845 102 D CB 1.578 42.427 40.800 0.082 0.000 1.679 102 D HN 0.001 nan 8.370 nan 0.000 0.536 103 K N 2.134 122.594 120.400 0.101 0.000 2.034 103 K HA -0.223 4.096 4.320 -0.002 0.000 0.214 103 K C 0.671 177.336 176.600 0.109 0.000 1.051 103 K CA 1.968 58.316 56.287 0.101 0.000 0.931 103 K CB -0.015 32.531 32.500 0.077 0.000 0.715 103 K HN 0.526 nan 8.250 nan 0.000 0.446 104 D N 0.364 120.819 120.400 0.091 0.000 2.117 104 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 104 D C 1.889 178.257 176.300 0.115 0.000 0.987 104 D CA 1.178 55.230 54.000 0.087 0.000 0.829 104 D CB -0.013 40.825 40.800 0.063 0.000 0.961 104 D HN 0.285 nan 8.370 nan 0.000 0.460 105 K N 0.517 121.000 120.400 0.138 0.000 2.057 105 K HA -0.025 4.294 4.320 -0.002 0.000 0.206 105 K C 2.087 178.897 176.600 0.350 0.000 1.050 105 K CA 1.009 57.417 56.287 0.202 0.000 0.935 105 K CB -0.033 32.552 32.500 0.142 0.000 0.715 105 K HN -0.004 nan 8.250 nan 0.000 0.439 106 A N 0.787 123.795 122.820 0.314 0.000 2.067 106 A HA -0.200 4.119 4.320 -0.002 0.000 0.219 106 A C 1.932 179.644 177.584 0.213 0.000 1.158 106 A CA 1.200 53.419 52.037 0.304 0.000 0.661 106 A CB -0.345 18.815 19.000 0.267 0.000 0.801 106 A HN 0.256 nan 8.150 nan 0.000 0.452 107 Q N -0.328 119.567 119.800 0.159 0.000 2.297 107 Q HA -0.112 4.227 4.340 -0.002 0.000 0.208 107 Q C 2.045 178.099 176.000 0.089 0.000 0.981 107 Q CA 1.419 57.292 55.803 0.118 0.000 0.876 107 Q CB -0.557 28.235 28.738 0.091 0.000 0.921 107 Q HN 0.675 nan 8.270 nan 0.000 0.446 108 A N -0.057 122.796 122.820 0.055 0.000 1.958 108 A HA -0.279 4.040 4.320 -0.002 0.000 0.221 108 A C 1.661 179.187 177.584 -0.096 0.000 1.178 108 A CA 1.885 53.896 52.037 -0.044 0.000 0.642 108 A CB -0.863 18.094 19.000 -0.072 0.000 0.816 108 A HN 0.519 nan 8.150 nan 0.000 0.453 109 H N -0.720 118.386 119.070 0.060 0.000 2.423 109 H HA -0.057 4.498 4.556 -0.002 0.000 0.297 109 H C 2.116 177.568 175.328 0.207 0.000 1.075 109 H CA 1.502 57.666 56.048 0.194 0.000 1.342 109 H CB -0.172 29.720 29.762 0.215 0.000 1.395 109 H HN 0.392 nan 8.280 nan 0.000 0.530 110 I N 1.148 121.853 120.570 0.226 0.000 2.202 110 I HA -0.175 3.994 4.170 -0.002 0.000 0.242 110 I C 2.192 178.374 176.117 0.107 0.000 1.091 110 I CA 0.892 62.280 61.300 0.147 0.000 1.368 110 I CB -1.064 36.998 38.000 0.104 0.000 1.058 110 I HN 0.225 nan 8.210 nan 0.000 0.410 111 E N 1.099 121.343 120.200 0.073 0.000 2.097 111 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 111 E C 2.239 178.855 176.600 0.027 0.000 1.000 111 E CA 1.580 58.002 56.400 0.036 0.000 0.804 111 E CB -0.148 29.557 29.700 0.009 0.000 0.740 111 E HN 0.505 nan 8.360 nan 0.000 0.454 112 A N -0.236 122.604 122.820 0.033 0.000 2.067 112 A HA 0.078 4.397 4.320 -0.002 0.000 0.219 112 A C 1.850 179.491 177.584 0.095 0.000 1.158 112 A CA 1.382 53.409 52.037 -0.016 0.000 0.661 112 A CB -0.080 18.808 19.000 -0.186 0.000 0.801 112 A HN 0.405 nan 8.150 nan 0.000 0.452 113 G N -3.045 105.858 108.800 0.171 0.000 2.227 113 G HA2 0.263 4.222 3.960 -0.002 0.000 0.168 113 G HA3 0.263 4.222 3.960 -0.002 0.000 0.168 113 G C 0.281 175.289 174.900 0.181 0.000 1.006 113 G CA 0.053 45.250 45.100 0.162 0.000 0.684 113 G HN 1.349 nan 8.290 nan 0.000 0.489 114 A N 0.151 123.112 122.820 0.234 0.000 2.371 114 A HA 0.751 5.070 4.320 -0.002 0.000 0.257 114 A C 1.181 178.791 177.584 0.044 0.000 1.089 114 A CA 0.902 52.982 52.037 0.071 0.000 0.794 114 A CB 0.562 19.562 19.000 0.001 0.000 1.029 114 A HN 0.282 nan 8.150 nan 0.000 0.488 115 K N 0.266 120.660 120.400 -0.011 0.000 2.098 115 K HA 0.047 4.365 4.320 -0.002 0.000 0.203 115 K C 0.067 176.666 176.600 -0.001 0.000 1.051 115 K CA 1.168 57.454 56.287 -0.003 0.000 0.957 115 K CB 0.054 32.542 32.500 -0.019 0.000 0.738 115 K HN 0.668 nan 8.250 nan 0.000 0.447 116 K N 0.261 120.647 120.400 -0.025 0.000 2.508 116 K HA 0.431 4.750 4.320 -0.002 0.000 0.260 116 K C -1.488 175.089 176.600 -0.040 0.000 0.949 116 K CA -0.804 55.474 56.287 -0.015 0.000 0.834 116 K CB 3.036 35.525 32.500 -0.019 0.000 1.365 116 K HN -0.286 nan 8.250 nan 0.000 0.437 117 V N 2.312 122.220 119.914 -0.009 0.000 2.531 117 V HA 0.372 4.491 4.120 -0.002 0.000 0.301 117 V C -1.171 174.924 176.094 0.003 0.000 1.034 117 V CA -0.938 61.345 62.300 -0.029 0.000 0.865 117 V CB 1.613 33.459 31.823 0.039 0.000 0.995 117 V HN 0.554 nan 8.190 nan 0.000 0.424 118 L N 6.580 127.795 121.223 -0.014 0.000 2.298 118 L HA 0.642 4.981 4.340 -0.002 0.000 0.284 118 L C -0.504 176.398 176.870 0.052 0.000 1.013 118 L CA 0.104 54.959 54.840 0.026 0.000 0.824 118 L CB 1.044 43.112 42.059 0.015 0.000 1.221 118 L HN 0.551 nan 8.230 nan 0.000 0.418 119 I N 3.991 124.617 120.570 0.093 0.000 2.342 119 I HA 0.199 4.368 4.170 -0.002 0.000 0.291 119 I C 0.953 177.170 176.117 0.166 0.000 1.010 119 I CA -0.243 61.134 61.300 0.128 0.000 1.308 119 I CB 1.567 39.652 38.000 0.141 0.000 1.400 119 I HN 0.803 nan 8.210 nan 0.000 0.488 120 S N 5.132 120.949 115.700 0.194 0.000 2.967 120 S HA 0.538 5.007 4.470 -0.002 0.000 0.254 120 S C 0.144 174.899 174.600 0.258 0.000 1.089 120 S CA -0.215 58.173 58.200 0.314 0.000 1.183 120 S CB -0.445 62.940 63.200 0.308 0.000 0.848 120 S HN 0.756 nan 8.310 nan 0.000 0.477 121 A N 0.696 123.632 122.820 0.194 0.000 2.586 121 A HA 0.747 5.066 4.320 -0.002 0.000 0.291 121 A C -3.284 174.357 177.584 0.096 0.000 1.062 121 A CA -1.649 50.437 52.037 0.082 0.000 0.666 121 A CB 0.121 19.140 19.000 0.032 0.000 1.281 121 A HN 0.291 nan 8.150 nan 0.000 0.421 122 P HA 0.401 nan 4.420 nan 0.000 0.266 122 P C -0.414 176.921 177.300 0.058 0.000 1.193 122 P CA 0.616 63.749 63.100 0.055 0.000 0.770 122 P CB 0.723 32.441 31.700 0.029 0.000 0.836 123 A N 1.149 124.006 122.820 0.062 0.000 2.549 123 A HA 0.661 4.980 4.320 -0.002 0.000 0.297 123 A C -0.254 177.363 177.584 0.056 0.000 1.061 123 A CA -0.458 51.619 52.037 0.066 0.000 0.690 123 A CB 0.845 19.898 19.000 0.088 0.000 1.287 123 A HN 0.516 nan 8.150 nan 0.000 0.402 124 T N -0.397 114.188 114.554 0.052 0.000 2.874 124 T HA 0.793 5.142 4.350 -0.002 0.000 0.281 124 T C 0.691 175.421 174.700 0.050 0.000 0.994 124 T CA 0.246 62.373 62.100 0.044 0.000 1.015 124 T CB 1.261 70.152 68.868 0.038 0.000 1.028 124 T HN 2.661 nan 8.240 nan 0.000 0.523 125 G N 1.257 110.083 108.800 0.043 0.000 2.525 125 G HA2 0.108 4.067 3.960 -0.002 0.000 0.685 125 G HA3 0.108 4.067 3.960 -0.002 0.000 0.685 125 G C -1.200 173.725 174.900 0.041 0.000 1.290 125 G CA -0.398 44.728 45.100 0.044 0.000 0.915 125 G HN 1.169 nan 8.290 nan 0.000 0.548 126 D N 0.448 120.872 120.400 0.040 0.000 2.453 126 D HA 0.457 5.096 4.640 -0.002 0.000 0.223 126 D C 0.371 176.696 176.300 0.042 0.000 1.183 126 D CA -0.043 53.978 54.000 0.036 0.000 0.933 126 D CB 0.584 41.403 40.800 0.031 0.000 1.038 126 D HN 0.532 nan 8.370 nan 0.000 0.513 127 L N 0.977 122.227 121.223 0.044 0.000 2.401 127 L HA 0.374 4.713 4.340 -0.002 0.000 0.266 127 L C 0.330 177.228 176.870 0.047 0.000 0.991 127 L CA -1.135 53.736 54.840 0.051 0.000 0.818 127 L CB 2.595 44.690 42.059 0.060 0.000 1.321 127 L HN 0.041 nan 8.230 nan 0.000 0.413 128 K N 1.177 121.607 120.400 0.050 0.000 2.249 128 K HA 0.353 4.672 4.320 -0.002 0.000 0.280 128 K C -0.617 176.018 176.600 0.058 0.000 1.033 128 K CA -0.209 56.108 56.287 0.049 0.000 0.946 128 K CB 1.071 33.602 32.500 0.051 0.000 1.005 128 K HN 0.415 nan 8.250 nan 0.000 0.469 129 T N 4.023 118.608 114.554 0.052 0.000 2.772 129 T HA 0.389 4.738 4.350 -0.002 0.000 0.288 129 T C -0.340 174.395 174.700 0.058 0.000 0.994 129 T CA -0.627 61.509 62.100 0.060 0.000 0.951 129 T CB 0.364 69.263 68.868 0.052 0.000 0.933 129 T HN 0.270 nan 8.240 nan 0.000 0.447 130 I N 3.752 124.368 120.570 0.077 0.000 2.406 130 I HA 0.427 4.596 4.170 -0.002 0.000 0.290 130 I C -0.297 175.872 176.117 0.087 0.000 0.999 130 I CA -0.947 60.400 61.300 0.078 0.000 1.124 130 I CB 1.871 39.936 38.000 0.109 0.000 1.289 130 I HN 0.284 nan 8.210 nan 0.000 0.441 131 V N 6.968 126.921 119.914 0.066 0.000 2.334 131 V HA 0.260 4.379 4.120 -0.002 0.000 0.281 131 V C -0.041 176.114 176.094 0.103 0.000 1.016 131 V CA -0.738 61.607 62.300 0.076 0.000 0.832 131 V CB 1.435 33.277 31.823 0.033 0.000 0.999 131 V HN 0.501 nan 8.190 nan 0.000 0.439 132 F N 6.049 125.997 119.950 -0.003 0.000 2.607 132 F HA 0.106 4.632 4.527 -0.002 0.000 0.374 132 F C 1.458 177.292 175.800 0.057 0.000 1.104 132 F CA 1.024 59.018 58.000 -0.011 0.000 1.296 132 F CB 0.206 39.130 39.000 -0.128 0.000 1.085 132 F HN 0.737 nan 8.300 nan 0.000 0.584 133 N N 2.276 120.729 118.700 -0.411 0.000 2.909 133 N HA -0.217 4.522 4.740 -0.002 0.000 0.242 133 N C 0.661 176.109 175.510 -0.103 0.000 0.975 133 N CA 1.526 54.472 53.050 -0.173 0.000 0.921 133 N CB -1.115 37.374 38.487 0.003 0.000 1.112 133 N HN 0.747 nan 8.380 nan 0.000 0.581 134 T N -0.896 113.593 114.554 -0.107 0.000 3.085 134 T HA 0.099 4.448 4.350 -0.002 0.000 0.241 134 T C 1.114 175.710 174.700 -0.174 0.000 0.988 134 T CA 0.898 62.922 62.100 -0.127 0.000 1.117 134 T CB 0.236 69.046 68.868 -0.097 0.000 0.978 134 T HN 0.450 nan 8.240 nan 0.000 0.454 135 N N 1.101 119.696 118.700 -0.174 0.000 2.286 135 N HA -0.028 4.711 4.740 -0.002 0.000 0.245 135 N C 0.926 176.305 175.510 -0.219 0.000 1.363 135 N CA -0.165 52.767 53.050 -0.195 0.000 0.822 135 N CB -0.748 37.679 38.487 -0.101 0.000 1.345 135 N HN 0.538 nan 8.380 nan 0.000 0.494 136 H N 0.052 118.944 119.070 -0.297 0.000 2.489 136 H HA 0.005 4.560 4.556 -0.002 0.000 0.293 136 H C 0.531 175.700 175.328 -0.265 0.000 1.066 136 H CA 0.865 56.722 56.048 -0.317 0.000 1.305 136 H CB 0.008 29.399 29.762 -0.617 0.000 1.386 136 H HN 0.322 nan 8.280 nan 0.000 0.551 137 Q N 0.654 120.051 119.800 -0.671 0.000 2.488 137 Q HA -0.039 4.300 4.340 -0.002 0.000 0.211 137 Q C 1.626 177.568 176.000 -0.096 0.000 0.967 137 Q CA 0.425 56.029 55.803 -0.331 0.000 0.926 137 Q CB 0.181 28.682 28.738 -0.395 0.000 0.992 137 Q HN 0.678 nan 8.270 nan 0.000 0.506 138 E N 0.437 120.585 120.200 -0.086 0.000 2.204 138 E HA -0.091 4.258 4.350 -0.002 0.000 0.195 138 E C -0.066 176.561 176.600 0.045 0.000 0.990 138 E CA 0.291 56.681 56.400 -0.017 0.000 0.821 138 E CB 0.087 29.775 29.700 -0.019 0.000 0.750 138 E HN 0.330 nan 8.360 nan 0.000 0.477 139 L N 1.974 123.264 121.223 0.111 0.000 2.410 139 L HA -0.009 4.330 4.340 -0.002 0.000 0.273 139 L C 0.741 177.694 176.870 0.137 0.000 1.144 139 L CA -0.298 54.635 54.840 0.155 0.000 0.863 139 L CB 0.530 42.743 42.059 0.257 0.000 1.140 139 L HN 0.098 nan 8.230 nan 0.000 0.463 140 D N 0.120 120.565 120.400 0.076 0.000 2.389 140 D HA 0.138 4.777 4.640 -0.002 0.000 0.206 140 D C 1.261 177.570 176.300 0.016 0.000 1.055 140 D CA 0.547 54.574 54.000 0.044 0.000 0.856 140 D CB 0.699 41.516 40.800 0.029 0.000 0.957 140 D HN 0.671 nan 8.370 nan 0.000 0.509 141 G N 0.098 108.908 108.800 0.016 0.000 2.195 141 G HA2 -0.312 3.646 3.960 -0.002 0.000 0.224 141 G HA3 -0.312 3.646 3.960 -0.002 0.000 0.224 141 G C 1.143 176.043 174.900 -0.000 0.000 0.990 141 G CA 0.532 45.626 45.100 -0.010 0.000 0.639 141 G HN 0.685 nan 8.290 nan 0.000 0.514 142 S N -0.158 115.548 115.700 0.011 0.000 2.548 142 S HA 0.367 4.836 4.470 -0.002 0.000 0.215 142 S C 0.573 175.185 174.600 0.020 0.000 0.976 142 S CA 0.775 58.983 58.200 0.013 0.000 0.908 142 S CB 0.373 63.581 63.200 0.014 0.000 0.781 142 S HN 0.451 nan 8.310 nan 0.000 0.519 143 E N 1.546 121.762 120.200 0.028 0.000 2.384 143 E HA 0.254 4.603 4.350 -0.002 0.000 0.266 143 E C 0.945 177.564 176.600 0.033 0.000 1.012 143 E CA 0.266 56.687 56.400 0.036 0.000 0.901 143 E CB 0.903 30.632 29.700 0.048 0.000 0.967 143 E HN 0.224 nan 8.360 nan 0.000 0.435 144 T N 1.394 115.971 114.554 0.038 0.000 2.983 144 T HA 0.118 4.467 4.350 -0.002 0.000 0.250 144 T C 0.185 174.914 174.700 0.048 0.000 1.037 144 T CA 0.222 62.346 62.100 0.040 0.000 1.142 144 T CB 0.401 69.295 68.868 0.044 0.000 0.876 144 T HN 0.171 nan 8.240 nan 0.000 0.455 145 V N 2.364 122.313 119.914 0.057 0.000 2.577 145 V HA 0.646 4.765 4.120 -0.002 0.000 0.303 145 V C -0.819 175.315 176.094 0.067 0.000 1.042 145 V CA -0.857 61.484 62.300 0.068 0.000 0.872 145 V CB 1.900 33.775 31.823 0.086 0.000 0.998 145 V HN 0.142 nan 8.190 nan 0.000 0.423 146 V N 2.759 122.715 119.914 0.069 0.000 2.864 146 V HA 0.667 4.786 4.120 -0.002 0.000 0.314 146 V C -0.001 176.144 176.094 0.085 0.000 1.073 146 V CA -0.579 61.766 62.300 0.075 0.000 0.956 146 V CB 2.379 34.248 31.823 0.076 0.000 1.023 146 V HN 0.850 nan 8.190 nan 0.000 0.435 147 S N 1.336 117.090 115.700 0.090 0.000 2.475 147 S HA 0.578 5.047 4.470 -0.002 0.000 0.298 147 S C 0.874 175.543 174.600 0.116 0.000 1.119 147 S CA 0.149 58.413 58.200 0.106 0.000 1.085 147 S CB 1.451 64.710 63.200 0.098 0.000 1.028 147 S HN 1.113 nan 8.310 nan 0.000 0.489 148 G N 2.356 111.244 108.800 0.148 0.000 3.233 148 G HA2 0.513 4.472 3.960 -0.002 0.000 0.227 148 G HA3 0.513 4.472 3.960 -0.002 0.000 0.227 148 G C 0.762 175.800 174.900 0.231 0.000 1.175 148 G CA 0.363 45.549 45.100 0.143 0.000 0.781 148 G HN 1.599 nan 8.290 nan 0.000 0.542 149 A N -0.319 122.628 122.820 0.211 0.000 6.359 149 A HA 0.061 4.380 4.320 -0.002 0.000 0.256 149 A C 0.977 178.715 177.584 0.257 0.000 2.122 149 A CA 0.768 52.921 52.037 0.193 0.000 0.707 149 A CB -1.620 17.465 19.000 0.142 0.000 1.048 149 A HN 1.930 nan 8.150 nan 0.000 0.373 150 S N -1.017 114.762 115.700 0.131 0.000 2.730 150 S HA 0.667 5.136 4.470 -0.002 0.000 0.284 150 S C 1.378 175.999 174.600 0.034 0.000 1.153 150 S CA 0.568 58.750 58.200 -0.029 0.000 0.995 150 S CB 1.427 64.600 63.200 -0.046 0.000 1.058 150 S HN 2.368 nan 8.310 nan 0.000 0.552 151 S N 0.431 116.056 115.700 -0.124 0.000 2.368 151 S HA -0.112 4.357 4.470 -0.002 0.000 0.224 151 S C 1.749 176.267 174.600 -0.138 0.000 1.029 151 S CA 1.418 59.681 58.200 0.104 0.000 0.988 151 S CB -1.726 61.604 63.200 0.216 0.000 0.838 151 S HN 0.790 nan 8.310 nan 0.000 0.462 152 T N 2.643 117.107 114.554 -0.150 0.000 2.652 152 T HA -0.106 4.243 4.350 -0.002 0.000 0.267 152 T C 2.050 176.594 174.700 -0.260 0.000 1.039 152 T CA 2.052 63.953 62.100 -0.332 0.000 1.153 152 T CB -1.262 67.564 68.868 -0.070 0.000 0.863 152 T HN 0.595 nan 8.240 nan 0.000 0.428 153 T N 2.650 117.139 114.554 -0.107 0.000 2.699 153 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 153 T C 1.953 176.614 174.700 -0.066 0.000 1.036 153 T CA 1.128 63.191 62.100 -0.061 0.000 1.147 153 T CB -0.450 68.418 68.868 -0.001 0.000 0.862 153 T HN 0.418 nan 8.240 nan 0.000 0.446 154 N N 1.080 119.765 118.700 -0.025 0.000 2.166 154 N HA -0.102 4.637 4.740 -0.002 0.000 0.186 154 N C 2.284 177.750 175.510 -0.073 0.000 1.019 154 N CA 1.604 54.658 53.050 0.007 0.000 0.856 154 N CB -0.197 38.366 38.487 0.127 0.000 0.993 154 N HN 0.552 nan 8.380 nan 0.000 0.426 155 S N 0.741 116.283 115.700 -0.264 0.000 2.406 155 S HA -0.072 4.397 4.470 -0.002 0.000 0.228 155 S C 1.959 176.474 174.600 -0.141 0.000 1.020 155 S CA 0.474 58.511 58.200 -0.272 0.000 0.965 155 S CB -0.257 62.457 63.200 -0.810 0.000 0.798 155 S HN 0.208 nan 8.310 nan 0.000 0.488 156 L N 1.765 122.888 121.223 -0.167 0.000 2.145 156 L HA 0.469 4.808 4.340 -0.002 0.000 0.201 156 L C 2.662 179.467 176.870 -0.107 0.000 1.075 156 L CA 1.431 56.208 54.840 -0.104 0.000 0.773 156 L CB -1.309 40.693 42.059 -0.095 0.000 0.936 156 L HN 0.273 nan 8.230 nan 0.000 0.451 157 A N 1.215 123.968 122.820 -0.111 0.000 1.903 157 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 157 A C -0.009 177.458 177.584 -0.196 0.000 1.191 157 A CA 2.305 54.271 52.037 -0.117 0.000 0.638 157 A CB -2.343 16.607 19.000 -0.084 0.000 0.823 157 A HN 0.533 nan 8.150 nan 0.000 0.451 158 P HA -0.071 nan 4.420 nan 0.000 0.218 158 P C 1.610 178.533 177.300 -0.628 0.000 1.149 158 P CA 1.440 64.186 63.100 -0.589 0.000 0.817 158 P CB -0.250 30.820 31.700 -1.049 0.000 0.785 159 V N 1.179 120.827 119.914 -0.442 0.000 2.261 159 V HA -0.214 3.905 4.120 -0.002 0.000 0.246 159 V C 2.890 178.964 176.094 -0.032 0.000 1.047 159 V CA 2.388 64.632 62.300 -0.093 0.000 1.015 159 V CB -1.781 30.122 31.823 0.133 0.000 0.642 159 V HN 0.102 nan 8.190 nan 0.000 0.446 160 A N -0.117 122.673 122.820 -0.050 0.000 1.902 160 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 160 A C 2.313 179.878 177.584 -0.031 0.000 1.181 160 A CA 2.191 54.216 52.037 -0.020 0.000 0.623 160 A CB -0.520 18.463 19.000 -0.029 0.000 0.818 160 A HN 0.552 nan 8.150 nan 0.000 0.443 161 K N -0.251 120.101 120.400 -0.080 0.000 2.044 161 K HA -0.143 4.176 4.320 -0.002 0.000 0.210 161 K C 1.764 178.330 176.600 -0.055 0.000 1.049 161 K CA 1.935 58.174 56.287 -0.079 0.000 0.927 161 K CB -0.341 32.088 32.500 -0.118 0.000 0.713 161 K HN 0.211 nan 8.250 nan 0.000 0.443 162 V N 1.530 121.413 119.914 -0.052 0.000 2.295 162 V HA -0.249 3.870 4.120 -0.002 0.000 0.246 162 V C 2.339 178.463 176.094 0.051 0.000 1.049 162 V CA 1.712 64.003 62.300 -0.014 0.000 1.024 162 V CB -0.406 31.432 31.823 0.024 0.000 0.648 162 V HN 0.332 nan 8.190 nan 0.000 0.447 163 L N 0.261 121.559 121.223 0.125 0.000 2.042 163 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 163 L C 2.430 179.415 176.870 0.191 0.000 1.076 163 L CA 2.172 57.166 54.840 0.257 0.000 0.749 163 L CB -0.675 41.486 42.059 0.170 0.000 0.893 163 L HN 0.436 nan 8.230 nan 0.000 0.432 164 N N -0.246 118.497 118.700 0.073 0.000 2.135 164 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 164 N C 1.486 176.991 175.510 -0.009 0.000 1.027 164 N CA 1.328 54.399 53.050 0.035 0.000 0.849 164 N CB 0.039 38.530 38.487 0.006 0.000 1.002 164 N HN 0.152 nan 8.380 nan 0.000 0.425 165 D N -0.020 120.351 120.400 -0.048 0.000 2.117 165 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 165 D C 0.910 177.111 176.300 -0.165 0.000 0.987 165 D CA 1.094 55.039 54.000 -0.092 0.000 0.829 165 D CB -0.283 40.460 40.800 -0.096 0.000 0.961 165 D HN 0.369 nan 8.370 nan 0.000 0.460 166 D N -1.555 118.679 120.400 -0.276 0.000 2.301 166 D HA 0.043 4.682 4.640 -0.002 0.000 0.206 166 D C 1.021 176.868 176.300 -0.755 0.000 0.979 166 D CA 0.461 54.088 54.000 -0.621 0.000 0.874 166 D CB 0.139 40.353 40.800 -0.975 0.000 0.968 166 D HN 0.244 nan 8.370 nan 0.000 0.510 167 F N -0.762 119.180 119.950 -0.014 0.000 2.876 167 F HA 0.357 4.883 4.527 -0.002 0.000 0.344 167 F C 0.878 176.673 175.800 -0.008 0.000 1.029 167 F CA -0.011 57.984 58.000 -0.009 0.000 1.154 167 F CB 0.622 39.621 39.000 -0.003 0.000 1.040 167 F HN -0.122 nan 8.300 nan 0.000 0.576 168 G N 2.571 111.448 108.800 0.129 0.000 3.450 168 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.668 168 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.668 168 G C -1.048 173.904 174.900 0.087 0.000 0.941 168 G CA -0.747 44.400 45.100 0.078 0.000 0.766 168 G HN 0.220 nan 8.290 nan 0.000 0.451 169 L N 4.170 125.429 121.223 0.060 0.000 2.281 169 L HA 0.598 4.937 4.340 -0.002 0.000 0.285 169 L C 1.224 178.111 176.870 0.029 0.000 1.074 169 L CA 0.082 54.950 54.840 0.047 0.000 0.817 169 L CB 1.478 43.559 42.059 0.036 0.000 1.168 169 L HN 0.434 nan 8.230 nan 0.000 0.434 170 V N 3.994 123.923 119.914 0.024 0.000 2.341 170 V HA 0.133 4.252 4.120 -0.002 0.000 0.240 170 V C 0.584 176.684 176.094 0.010 0.000 1.035 170 V CA 1.279 63.588 62.300 0.015 0.000 1.033 170 V CB -0.413 31.418 31.823 0.013 0.000 0.678 170 V HN 0.946 nan 8.190 nan 0.000 0.464 171 E N -1.208 118.997 120.200 0.008 0.000 2.416 171 E HA 0.570 4.919 4.350 -0.002 0.000 0.280 171 E C -0.782 175.820 176.600 0.003 0.000 1.055 171 E CA -0.405 55.997 56.400 0.004 0.000 0.825 171 E CB 1.819 31.520 29.700 0.002 0.000 1.312 171 E HN 0.237 nan 8.360 nan 0.000 0.452 172 G N 0.712 109.512 108.800 0.001 0.000 2.703 172 G HA2 0.544 4.503 3.960 -0.002 0.000 0.294 172 G HA3 0.544 4.503 3.960 -0.002 0.000 0.294 172 G C -1.667 173.231 174.900 -0.003 0.000 1.451 172 G CA -0.835 44.264 45.100 -0.000 0.000 0.869 172 G HN 0.365 nan 8.290 nan 0.000 0.516 173 L N 1.167 122.387 121.223 -0.005 0.000 2.362 173 L HA 0.708 5.047 4.340 -0.002 0.000 0.271 173 L C -0.111 176.754 176.870 -0.009 0.000 1.002 173 L CA -0.850 53.985 54.840 -0.007 0.000 0.818 173 L CB 2.421 44.475 42.059 -0.008 0.000 1.298 173 L HN 0.551 nan 8.230 nan 0.000 0.420 174 M N 1.806 121.401 119.600 -0.010 0.000 2.456 174 M HA 0.547 5.026 4.480 -0.002 0.000 0.324 174 M C -1.399 174.895 176.300 -0.011 0.000 1.124 174 M CA -0.131 55.163 55.300 -0.011 0.000 0.959 174 M CB 2.189 34.783 32.600 -0.010 0.000 1.692 174 M HN 0.508 nan 8.290 nan 0.000 0.444 175 T N 2.151 116.696 114.554 -0.015 0.000 2.881 175 T HA 0.315 4.664 4.350 -0.002 0.000 0.291 175 T C -0.762 173.934 174.700 -0.006 0.000 0.990 175 T CA -0.451 61.642 62.100 -0.011 0.000 0.976 175 T CB 1.505 70.361 68.868 -0.020 0.000 0.970 175 T HN 0.703 nan 8.240 nan 0.000 0.438 176 T N 3.256 117.822 114.554 0.019 0.000 2.795 176 T HA 0.594 4.943 4.350 -0.002 0.000 0.282 176 T C -0.329 174.388 174.700 0.029 0.000 0.980 176 T CA -0.629 61.503 62.100 0.053 0.000 1.012 176 T CB -0.134 68.813 68.868 0.132 0.000 0.936 176 T HN 0.350 nan 8.240 nan 0.000 0.457 177 I N 6.320 126.888 120.570 -0.002 0.000 2.297 177 I HA 0.372 4.540 4.170 -0.002 0.000 0.291 177 I C 0.584 176.688 176.117 -0.022 0.000 1.033 177 I CA -0.234 61.056 61.300 -0.015 0.000 1.253 177 I CB 0.729 38.705 38.000 -0.039 0.000 1.396 177 I HN 0.507 nan 8.210 nan 0.000 0.476 178 N N 4.424 123.121 118.700 -0.005 0.000 2.362 178 N HA 0.579 5.318 4.740 -0.002 0.000 0.298 178 N C -0.333 175.163 175.510 -0.023 0.000 1.048 178 N CA -0.589 52.444 53.050 -0.029 0.000 0.858 178 N CB 2.384 40.881 38.487 0.016 0.000 1.218 178 N HN 0.632 nan 8.380 nan 0.000 0.488 179 A N 1.950 124.720 122.820 -0.083 0.000 2.561 179 A HA 0.046 4.365 4.320 -0.002 0.000 0.234 179 A C -0.176 177.375 177.584 -0.055 0.000 1.055 179 A CA 0.091 52.057 52.037 -0.117 0.000 0.756 179 A CB -0.558 18.316 19.000 -0.210 0.000 0.986 179 A HN 0.615 nan 8.150 nan 0.000 0.505 180 Y N 1.268 121.565 120.300 -0.005 0.000 2.578 180 Y HA 0.472 5.022 4.550 -0.001 0.000 0.339 180 Y C 0.709 176.612 175.900 0.005 0.000 1.231 180 Y CA -0.215 57.886 58.100 0.002 0.000 1.461 180 Y CB -0.013 38.451 38.460 0.006 0.000 1.323 180 Y HN 0.749 nan 8.280 nan 0.000 0.590 181 T N -1.178 113.484 114.554 0.180 0.000 2.858 181 T HA 0.537 4.886 4.350 -0.002 0.000 0.285 181 T C 0.997 175.792 174.700 0.159 0.000 1.052 181 T CA -0.588 61.575 62.100 0.106 0.000 1.009 181 T CB 1.256 70.150 68.868 0.044 0.000 1.241 181 T HN 0.881 nan 8.240 nan 0.000 0.542 182 G N 0.153 109.018 108.800 0.109 0.000 2.679 182 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.212 182 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.212 182 G C 0.883 175.844 174.900 0.102 0.000 1.137 182 G CA 0.580 45.745 45.100 0.109 0.000 0.787 182 G HN 0.907 nan 8.290 nan 0.000 0.534 183 D N -0.212 120.251 120.400 0.105 0.000 2.340 183 D HA 0.001 4.640 4.640 -0.002 0.000 0.220 183 D C 0.777 177.217 176.300 0.235 0.000 1.039 183 D CA 0.037 54.122 54.000 0.142 0.000 0.866 183 D CB -0.010 40.862 40.800 0.120 0.000 0.913 183 D HN 0.307 nan 8.370 nan 0.000 0.523 184 Q N 0.229 120.130 119.800 0.167 0.000 2.214 184 Q HA 0.321 4.660 4.340 -0.002 0.000 0.251 184 Q C -0.414 175.655 176.000 0.115 0.000 0.936 184 Q CA -0.838 55.053 55.803 0.147 0.000 0.894 184 Q CB 1.135 29.931 28.738 0.097 0.000 1.252 184 Q HN -0.034 nan 8.270 nan 0.000 0.448 185 N N 0.448 119.211 118.700 0.104 0.000 2.529 185 N HA 0.076 4.815 4.740 -0.002 0.000 0.278 185 N C 0.441 175.949 175.510 -0.003 0.000 1.146 185 N CA 0.093 53.178 53.050 0.057 0.000 0.980 185 N CB 1.210 39.737 38.487 0.067 0.000 1.124 185 N HN 0.540 nan 8.380 nan 0.000 0.458 186 T N 0.701 115.249 114.554 -0.009 0.000 2.746 186 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 186 T C 0.590 175.261 174.700 -0.049 0.000 1.039 186 T CA 1.305 63.380 62.100 -0.041 0.000 1.142 186 T CB 0.089 68.948 68.868 -0.014 0.000 0.866 186 T HN 0.418 nan 8.240 nan 0.000 0.444 187 Q N 0.979 120.765 119.800 -0.024 0.000 2.433 187 Q HA 0.285 4.624 4.340 -0.002 0.000 0.279 187 Q C -1.261 174.734 176.000 -0.008 0.000 1.105 187 Q CA -0.748 55.041 55.803 -0.022 0.000 0.815 187 Q CB 1.378 30.107 28.738 -0.015 0.000 1.403 187 Q HN 0.209 nan 8.270 nan 0.000 0.435 188 D N 1.427 121.821 120.400 -0.009 0.000 2.662 188 D HA 0.240 4.879 4.640 -0.002 0.000 0.233 188 D C -0.545 175.762 176.300 0.011 0.000 1.129 188 D CA 0.909 54.910 54.000 0.002 0.000 0.851 188 D CB 0.251 41.050 40.800 -0.002 0.000 1.152 188 D HN 0.587 nan 8.370 nan 0.000 0.507 189 A N 3.531 126.366 122.820 0.025 0.000 2.590 189 A HA 0.517 4.836 4.320 -0.002 0.000 0.294 189 A C -2.865 174.747 177.584 0.047 0.000 1.046 189 A CA -1.360 50.694 52.037 0.027 0.000 0.684 189 A CB 0.966 19.978 19.000 0.021 0.000 1.279 189 A HN 0.233 nan 8.150 nan 0.000 0.415 190 P HA 0.016 nan 4.420 nan 0.000 0.261 190 P C -0.671 176.674 177.300 0.074 0.000 1.173 190 P CA 0.690 63.821 63.100 0.052 0.000 0.760 190 P CB 0.071 31.788 31.700 0.028 0.000 0.783 191 H N 3.558 122.635 119.070 0.012 0.000 2.502 191 H HA 0.185 4.740 4.556 -0.002 0.000 0.327 191 H C 1.264 176.605 175.328 0.021 0.000 1.099 191 H CA -0.410 55.647 56.048 0.016 0.000 1.323 191 H CB 0.996 30.766 29.762 0.013 0.000 1.450 191 H HN 0.370 nan 8.280 nan 0.000 0.502 192 R N 2.987 123.272 120.500 -0.358 0.000 2.152 192 R HA -0.075 4.264 4.340 -0.002 0.000 0.232 192 R C 0.730 177.031 176.300 0.001 0.000 1.117 192 R CA 1.194 57.203 56.100 -0.151 0.000 0.981 192 R CB 0.266 30.460 30.300 -0.177 0.000 0.870 192 R HN 0.537 nan 8.270 nan 0.000 0.451 193 K N -1.154 119.342 120.400 0.161 0.000 2.397 193 K HA 0.155 4.474 4.320 -0.002 0.000 0.202 193 K C 0.527 177.254 176.600 0.213 0.000 1.022 193 K CA 0.467 56.891 56.287 0.228 0.000 1.141 193 K CB 1.058 33.719 32.500 0.269 0.000 0.857 193 K HN 0.351 nan 8.250 nan 0.000 0.514 194 G N 2.156 111.086 108.800 0.218 0.000 2.155 194 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.257 194 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.257 194 G C -0.304 174.636 174.900 0.067 0.000 0.983 194 G CA 0.341 45.512 45.100 0.119 0.000 0.676 194 G HN 0.428 nan 8.290 nan 0.000 0.528 195 D N 0.402 120.815 120.400 0.021 0.000 2.344 195 D HA 0.306 4.945 4.640 -0.002 0.000 0.253 195 D C 1.496 177.716 176.300 -0.133 0.000 1.255 195 D CA -0.183 53.722 54.000 -0.157 0.000 0.894 195 D CB 0.456 41.013 40.800 -0.404 0.000 1.067 195 D HN 0.383 nan 8.370 nan 0.000 0.492 196 K N 2.415 122.777 120.400 -0.062 0.000 2.439 196 K HA 0.003 4.322 4.320 -0.002 0.000 0.197 196 K C 1.734 178.306 176.600 -0.046 0.000 1.041 196 K CA 0.625 56.892 56.287 -0.032 0.000 0.970 196 K CB 0.607 33.098 32.500 -0.015 0.000 0.773 196 K HN 0.264 nan 8.250 nan 0.000 0.479 197 R N 0.005 120.459 120.500 -0.077 0.000 2.105 197 R HA 0.144 4.483 4.340 -0.002 0.000 0.214 197 R C 1.917 178.162 176.300 -0.091 0.000 1.091 197 R CA 0.470 56.529 56.100 -0.068 0.000 1.007 197 R CB 0.159 30.424 30.300 -0.059 0.000 0.912 197 R HN 0.006 nan 8.270 nan 0.000 0.450 198 R N 0.456 120.844 120.500 -0.186 0.000 2.280 198 R HA 0.080 4.419 4.340 -0.002 0.000 0.207 198 R C 1.921 178.183 176.300 -0.063 0.000 1.043 198 R CA 0.725 56.703 56.100 -0.203 0.000 1.006 198 R CB -0.007 30.037 30.300 -0.427 0.000 0.885 198 R HN 0.154 nan 8.270 nan 0.000 0.467 199 A N 1.389 124.183 122.820 -0.043 0.000 2.070 199 A HA -0.092 4.227 4.320 -0.002 0.000 0.220 199 A C 0.812 178.420 177.584 0.040 0.000 1.159 199 A CA 0.917 53.001 52.037 0.077 0.000 0.656 199 A CB -0.059 18.976 19.000 0.057 0.000 0.800 199 A HN 0.047 nan 8.150 nan 0.000 0.453 200 R N -0.582 119.919 120.500 0.002 0.000 2.528 200 R HA 0.510 4.849 4.340 -0.002 0.000 0.271 200 R C 0.203 176.486 176.300 -0.027 0.000 1.056 200 R CA 0.121 56.214 56.100 -0.012 0.000 1.117 200 R CB -0.056 30.231 30.300 -0.021 0.000 1.085 200 R HN 0.192 nan 8.270 nan 0.000 0.530 201 A N 1.575 124.370 122.820 -0.042 0.000 2.540 201 A HA 0.208 4.527 4.320 -0.002 0.000 0.264 201 A C 1.431 178.937 177.584 -0.130 0.000 1.080 201 A CA 0.665 52.655 52.037 -0.078 0.000 0.776 201 A CB -0.233 18.725 19.000 -0.070 0.000 1.011 201 A HN 0.843 nan 8.150 nan 0.000 0.514 202 A N 3.140 125.840 122.820 -0.200 0.000 1.940 202 A HA 0.113 4.432 4.320 -0.002 0.000 0.219 202 A C 1.991 179.287 177.584 -0.480 0.000 1.176 202 A CA 1.999 53.847 52.037 -0.315 0.000 0.631 202 A CB -0.325 18.427 19.000 -0.413 0.000 0.814 202 A HN 1.763 nan 8.150 nan 0.000 0.446 203 A N -1.288 121.219 122.820 -0.520 0.000 2.379 203 A HA 0.348 4.667 4.320 -0.002 0.000 0.236 203 A C 0.937 178.431 177.584 -0.149 0.000 1.272 203 A CA 0.187 51.979 52.037 -0.407 0.000 0.886 203 A CB 0.101 18.856 19.000 -0.408 0.000 0.962 203 A HN 0.298 nan 8.150 nan 0.000 0.504 204 E N -0.234 119.894 120.200 -0.121 0.000 2.630 204 E HA 0.167 4.516 4.350 -0.002 0.000 0.218 204 E C -0.963 175.613 176.600 -0.039 0.000 0.977 204 E CA 0.042 56.405 56.400 -0.062 0.000 1.038 204 E CB 0.185 29.851 29.700 -0.056 0.000 1.051 204 E HN 0.673 nan 8.360 nan 0.000 0.487 205 N N -0.048 118.629 118.700 -0.038 0.000 2.396 205 N HA 0.409 5.148 4.740 -0.002 0.000 0.275 205 N C -1.000 174.509 175.510 -0.003 0.000 1.218 205 N CA -0.574 52.464 53.050 -0.020 0.000 0.812 205 N CB 2.235 40.705 38.487 -0.027 0.000 1.592 205 N HN -0.153 nan 8.380 nan 0.000 0.480 206 I N 1.898 122.470 120.570 0.002 0.000 2.352 206 I HA 0.302 4.471 4.170 -0.002 0.000 0.290 206 I C -0.523 175.595 176.117 0.001 0.000 1.036 206 I CA -0.021 61.284 61.300 0.008 0.000 1.336 206 I CB 0.323 38.327 38.000 0.007 0.000 1.407 206 I HN 0.322 nan 8.210 nan 0.000 0.497 207 I N 8.899 129.471 120.570 0.005 0.000 2.420 207 I HA 0.313 4.482 4.170 -0.002 0.000 0.282 207 I C -2.314 173.801 176.117 -0.004 0.000 1.019 207 I CA -2.046 59.251 61.300 -0.004 0.000 1.130 207 I CB 1.312 39.308 38.000 -0.007 0.000 1.262 207 I HN 0.262 nan 8.210 nan 0.000 0.454 208 P HA 0.063 nan 4.420 nan 0.000 0.266 208 P C -0.798 176.493 177.300 -0.015 0.000 1.195 208 P CA 0.117 63.212 63.100 -0.009 0.000 0.768 208 P CB 0.541 32.234 31.700 -0.011 0.000 0.838 209 N N -0.181 118.513 118.700 -0.011 0.000 2.708 209 N HA 0.238 4.977 4.740 -0.002 0.000 0.257 209 N C -0.887 174.617 175.510 -0.010 0.000 1.373 209 N CA -0.441 52.599 53.050 -0.017 0.000 0.843 209 N CB 1.845 40.320 38.487 -0.020 0.000 1.503 209 N HN 0.374 nan 8.380 nan 0.000 0.504 210 S N -0.178 115.513 115.700 -0.014 0.000 2.632 210 S HA 0.530 4.999 4.470 -0.002 0.000 0.267 210 S C 0.031 174.629 174.600 -0.003 0.000 1.276 210 S CA -0.161 58.034 58.200 -0.009 0.000 0.998 210 S CB 1.730 64.923 63.200 -0.011 0.000 0.953 210 S HN 0.545 nan 8.310 nan 0.000 0.547 211 T N -0.657 113.896 114.554 -0.001 0.000 2.932 211 T HA 0.576 4.925 4.350 -0.002 0.000 0.318 211 T C 0.602 175.301 174.700 -0.001 0.000 1.265 211 T CA -0.121 61.980 62.100 0.001 0.000 1.036 211 T CB 1.048 69.922 68.868 0.009 0.000 1.209 211 T HN 0.914 nan 8.240 nan 0.000 0.484 212 G N 1.039 109.838 108.800 -0.002 0.000 3.088 212 G HA2 0.408 4.367 3.960 -0.002 0.000 0.217 212 G HA3 0.408 4.367 3.960 -0.002 0.000 0.217 212 G C 1.515 176.412 174.900 -0.004 0.000 1.159 212 G CA 0.711 45.810 45.100 -0.002 0.000 0.760 212 G HN 0.980 nan 8.290 nan 0.000 0.550 213 A N 1.316 124.132 122.820 -0.008 0.000 1.883 213 A HA 0.170 4.489 4.320 -0.002 0.000 0.217 213 A C 2.718 180.292 177.584 -0.017 0.000 1.186 213 A CA 2.361 54.388 52.037 -0.016 0.000 0.624 213 A CB -0.616 18.366 19.000 -0.029 0.000 0.822 213 A HN 0.658 nan 8.150 nan 0.000 0.444 214 A N -0.761 122.051 122.820 -0.014 0.000 1.874 214 A HA -0.018 4.301 4.320 -0.002 0.000 0.214 214 A C 2.097 179.676 177.584 -0.009 0.000 1.189 214 A CA 1.590 53.619 52.037 -0.013 0.000 0.615 214 A CB -0.362 18.632 19.000 -0.011 0.000 0.830 214 A HN 0.487 nan 8.150 nan 0.000 0.443 215 K N -0.281 120.116 120.400 -0.006 0.000 2.097 215 K HA -0.027 4.292 4.320 -0.002 0.000 0.206 215 K C 1.493 178.091 176.600 -0.003 0.000 1.049 215 K CA 1.235 57.520 56.287 -0.003 0.000 0.933 215 K CB -0.189 32.309 32.500 -0.002 0.000 0.717 215 K HN 0.405 nan 8.250 nan 0.000 0.442 216 A N 0.362 123.181 122.820 -0.002 0.000 2.507 216 A HA 0.113 4.432 4.320 -0.002 0.000 0.270 216 A C 1.416 178.999 177.584 -0.002 0.000 1.318 216 A CA -0.192 51.846 52.037 0.001 0.000 0.924 216 A CB -0.221 18.782 19.000 0.006 0.000 1.061 216 A HN 0.204 nan 8.150 nan 0.000 0.516 217 I N 0.256 120.822 120.570 -0.007 0.000 2.361 217 I HA -0.129 4.040 4.170 -0.002 0.000 0.251 217 I C 2.225 178.334 176.117 -0.012 0.000 1.133 217 I CA 1.622 62.914 61.300 -0.013 0.000 1.413 217 I CB -0.303 37.686 38.000 -0.018 0.000 1.073 217 I HN 0.296 nan 8.210 nan 0.000 0.424 218 G N 0.042 108.836 108.800 -0.009 0.000 2.499 218 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.221 218 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.221 218 G C 1.755 176.651 174.900 -0.006 0.000 1.109 218 G CA 0.762 45.857 45.100 -0.008 0.000 0.749 218 G HN 0.402 nan 8.290 nan 0.000 0.568 219 K N -0.446 119.953 120.400 -0.001 0.000 2.211 219 K HA 0.046 4.365 4.320 -0.002 0.000 0.203 219 K C 2.375 178.975 176.600 0.000 0.000 1.050 219 K CA 1.204 57.493 56.287 0.004 0.000 0.945 219 K CB 0.036 32.544 32.500 0.013 0.000 0.732 219 K HN 0.340 nan 8.250 nan 0.000 0.451 220 V N -0.312 119.598 119.914 -0.007 0.000 3.307 220 V HA 0.232 4.351 4.120 -0.002 0.000 0.244 220 V C 0.390 176.464 176.094 -0.033 0.000 1.196 220 V CA 0.041 62.331 62.300 -0.016 0.000 1.132 220 V CB 0.469 32.286 31.823 -0.011 0.000 0.875 220 V HN 0.185 nan 8.190 nan 0.000 0.468 221 I N 0.562 121.113 120.570 -0.032 0.000 2.537 221 I HA 0.546 4.715 4.170 -0.002 0.000 0.276 221 I C -2.077 174.023 176.117 -0.027 0.000 1.063 221 I CA -2.141 59.136 61.300 -0.037 0.000 1.144 221 I CB 2.079 40.050 38.000 -0.048 0.000 1.252 221 I HN -0.012 nan 8.210 nan 0.000 0.480 222 P HA -0.163 nan 4.420 nan 0.000 0.216 222 P C 0.865 178.154 177.300 -0.017 0.000 1.150 222 P CA 1.501 64.590 63.100 -0.018 0.000 0.843 222 P CB 0.251 31.939 31.700 -0.019 0.000 0.787 223 E N -0.226 119.961 120.200 -0.021 0.000 2.209 223 E HA -0.156 4.193 4.350 -0.002 0.000 0.196 223 E C 1.692 178.284 176.600 -0.013 0.000 0.993 223 E CA 1.029 57.418 56.400 -0.018 0.000 0.819 223 E CB -0.933 28.754 29.700 -0.023 0.000 0.745 223 E HN 0.470 nan 8.360 nan 0.000 0.477 224 I N -1.711 118.850 120.570 -0.014 0.000 3.914 224 I HA 0.241 4.410 4.170 -0.002 0.000 0.333 224 I C -0.054 176.058 176.117 -0.008 0.000 1.449 224 I CA -0.626 60.669 61.300 -0.009 0.000 1.135 224 I CB 0.183 38.178 38.000 -0.010 0.000 1.073 224 I HN -0.261 nan 8.210 nan 0.000 0.401 225 D N 2.490 122.885 120.400 -0.009 0.000 2.531 225 D HA 0.235 4.874 4.640 -0.002 0.000 0.239 225 D C 1.555 177.853 176.300 -0.004 0.000 1.144 225 D CA 1.954 55.950 54.000 -0.006 0.000 0.869 225 D CB 0.633 41.430 40.800 -0.006 0.000 1.160 225 D HN 0.585 nan 8.370 nan 0.000 0.484 226 G N 3.708 112.506 108.800 -0.003 0.000 2.162 226 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.260 226 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.260 226 G C 1.079 175.978 174.900 -0.002 0.000 0.976 226 G CA 0.676 45.775 45.100 -0.002 0.000 0.655 226 G HN 0.599 nan 8.290 nan 0.000 0.533 227 K N -0.763 119.636 120.400 -0.002 0.000 2.379 227 K HA 0.395 4.714 4.320 -0.002 0.000 0.194 227 K C 0.891 177.491 176.600 -0.001 0.000 1.031 227 K CA 0.255 56.542 56.287 -0.001 0.000 1.037 227 K CB 0.309 32.810 32.500 0.001 0.000 0.824 227 K HN 0.400 nan 8.250 nan 0.000 0.516 228 L N 0.585 121.806 121.223 -0.003 0.000 2.342 228 L HA 0.400 4.739 4.340 -0.002 0.000 0.271 228 L C -0.646 176.221 176.870 -0.004 0.000 1.008 228 L CA -0.893 53.944 54.840 -0.004 0.000 0.818 228 L CB 1.638 43.693 42.059 -0.006 0.000 1.296 228 L HN -0.078 nan 8.230 nan 0.000 0.427 229 D N -0.057 120.340 120.400 -0.005 0.000 2.610 229 D HA 0.836 5.475 4.640 -0.002 0.000 0.271 229 D C -0.689 175.608 176.300 -0.005 0.000 1.174 229 D CA 0.068 54.065 54.000 -0.005 0.000 0.949 229 D CB 2.881 43.679 40.800 -0.004 0.000 1.430 229 D HN 0.705 nan 8.370 nan 0.000 0.467 230 G N -1.424 107.373 108.800 -0.005 0.000 2.324 230 G HA2 0.542 4.501 3.960 -0.002 0.000 0.293 230 G HA3 0.542 4.501 3.960 -0.002 0.000 0.293 230 G C -0.954 173.945 174.900 -0.003 0.000 1.297 230 G CA -0.005 45.092 45.100 -0.005 0.000 0.853 230 G HN 0.691 nan 8.290 nan 0.000 0.535 231 G N -1.599 107.201 108.800 -0.001 0.000 2.866 231 G HA2 1.010 4.969 3.960 -0.002 0.000 0.289 231 G HA3 1.010 4.969 3.960 -0.002 0.000 0.289 231 G C -0.721 174.183 174.900 0.007 0.000 1.396 231 G CA 0.437 45.537 45.100 0.001 0.000 0.848 231 G HN 1.956 nan 8.290 nan 0.000 0.515 232 A N -0.699 122.127 122.820 0.010 0.000 2.384 232 A HA 0.825 5.144 4.320 -0.002 0.000 0.312 232 A C -1.027 176.564 177.584 0.010 0.000 1.113 232 A CA -0.594 51.454 52.037 0.018 0.000 0.779 232 A CB 1.941 20.957 19.000 0.028 0.000 1.307 232 A HN 0.382 nan 8.150 nan 0.000 0.436 233 Q N 1.709 121.517 119.800 0.013 0.000 2.320 233 Q HA 0.319 4.658 4.340 -0.002 0.000 0.268 233 Q C -0.978 175.036 176.000 0.022 0.000 1.023 233 Q CA -0.402 55.408 55.803 0.011 0.000 0.744 233 Q CB 1.859 30.600 28.738 0.005 0.000 1.246 233 Q HN 0.693 nan 8.270 nan 0.000 0.462 234 R N 1.266 121.784 120.500 0.031 0.000 2.265 234 R HA 0.518 4.857 4.340 -0.002 0.000 0.314 234 R C 0.383 176.725 176.300 0.070 0.000 1.053 234 R CA -0.365 55.769 56.100 0.056 0.000 0.931 234 R CB 0.909 31.248 30.300 0.064 0.000 1.024 234 R HN 0.455 nan 8.270 nan 0.000 0.457 235 V N 0.012 119.985 119.914 0.099 0.000 3.102 235 V HA 0.549 4.668 4.120 -0.002 0.000 0.312 235 V C -2.597 173.617 176.094 0.200 0.000 1.135 235 V CA -2.710 59.652 62.300 0.104 0.000 1.022 235 V CB 2.562 34.424 31.823 0.066 0.000 1.056 235 V HN 0.459 nan 8.190 nan 0.000 0.436 236 P HA 0.271 nan 4.420 nan 0.000 0.225 236 P C -0.335 177.123 177.300 0.263 0.000 1.768 236 P CA 0.141 63.408 63.100 0.277 0.000 0.943 236 P CB -0.185 31.582 31.700 0.112 0.000 1.936 237 V N -2.582 117.441 119.914 0.183 0.000 2.667 237 V HA 0.790 4.909 4.120 -0.002 0.000 0.308 237 V C 1.037 176.969 176.094 -0.269 0.000 1.048 237 V CA -0.711 61.603 62.300 0.024 0.000 0.928 237 V CB 1.677 33.496 31.823 -0.007 0.000 1.004 237 V HN 0.049 nan 8.190 nan 0.000 0.444 238 A N 2.519 125.142 122.820 -0.329 0.000 2.123 238 A HA 0.458 4.777 4.320 -0.002 0.000 0.214 238 A C 1.108 178.430 177.584 -0.437 0.000 1.152 238 A CA 1.204 52.844 52.037 -0.662 0.000 0.728 238 A CB -0.120 18.698 19.000 -0.304 0.000 0.814 238 A HN 1.206 nan 8.150 nan 0.000 0.464 239 T N -2.301 112.101 114.554 -0.252 0.000 2.827 239 T HA 0.527 4.876 4.350 -0.002 0.000 0.328 239 T C -0.822 173.804 174.700 -0.124 0.000 1.598 239 T CA 0.654 62.648 62.100 -0.177 0.000 1.043 239 T CB 1.144 69.940 68.868 -0.121 0.000 1.447 239 T HN 1.905 nan 8.240 nan 0.000 0.491 240 G N 1.903 110.630 108.800 -0.122 0.000 3.233 240 G HA2 0.319 4.278 3.960 -0.002 0.000 0.686 240 G HA3 0.319 4.278 3.960 -0.002 0.000 0.686 240 G C -0.733 174.087 174.900 -0.134 0.000 1.153 240 G CA -0.132 44.911 45.100 -0.095 0.000 0.853 240 G HN 0.929 nan 8.290 nan 0.000 0.582 241 S N -0.078 115.468 115.700 -0.256 0.000 2.651 241 S HA 0.852 5.321 4.470 -0.002 0.000 0.279 241 S C -1.129 173.318 174.600 -0.255 0.000 1.148 241 S CA -0.773 57.181 58.200 -0.410 0.000 0.837 241 S CB 2.081 64.702 63.200 -0.965 0.000 1.138 241 S HN 1.645 nan 8.310 nan 0.000 0.478 242 L N 1.754 122.870 121.223 -0.178 0.000 2.439 242 L HA 0.578 4.917 4.340 -0.002 0.000 0.270 242 L C -0.846 176.015 176.870 -0.015 0.000 0.972 242 L CA 0.149 54.850 54.840 -0.231 0.000 0.836 242 L CB 1.776 43.464 42.059 -0.618 0.000 1.255 242 L HN 0.658 nan 8.230 nan 0.000 0.404 243 T N 4.108 118.715 114.554 0.089 0.000 2.728 243 T HA 0.379 4.728 4.350 -0.002 0.000 0.296 243 T C -0.378 174.271 174.700 -0.086 0.000 0.940 243 T CA -0.287 61.838 62.100 0.043 0.000 1.013 243 T CB 0.333 69.230 68.868 0.047 0.000 0.912 243 T HN 0.536 nan 8.240 nan 0.000 0.484 244 E N 2.257 122.407 120.200 -0.083 0.000 2.175 244 E HA 0.468 4.817 4.350 -0.002 0.000 0.278 244 E C -0.962 175.610 176.600 -0.047 0.000 0.969 244 E CA -0.849 55.496 56.400 -0.092 0.000 0.796 244 E CB 1.652 31.293 29.700 -0.099 0.000 1.104 244 E HN 0.240 nan 8.360 nan 0.000 0.395 245 L N 2.592 123.795 121.223 -0.034 0.000 2.372 245 L HA 0.332 4.671 4.340 -0.002 0.000 0.274 245 L C -0.999 175.867 176.870 -0.007 0.000 0.988 245 L CA -0.115 54.720 54.840 -0.009 0.000 0.833 245 L CB 1.978 44.046 42.059 0.016 0.000 1.236 245 L HN 0.362 nan 8.230 nan 0.000 0.410 246 T N 5.124 119.672 114.554 -0.011 0.000 2.756 246 T HA 0.655 5.004 4.350 -0.002 0.000 0.290 246 T C -0.526 174.170 174.700 -0.008 0.000 0.985 246 T CA -0.359 61.734 62.100 -0.012 0.000 0.955 246 T CB 0.956 69.814 68.868 -0.016 0.000 0.930 246 T HN 0.506 nan 8.240 nan 0.000 0.451 247 V N 1.303 121.212 119.914 -0.008 0.000 2.914 247 V HA 0.854 4.973 4.120 -0.002 0.000 0.314 247 V C -0.497 175.590 176.094 -0.012 0.000 1.084 247 V CA -1.030 61.267 62.300 -0.005 0.000 0.963 247 V CB 1.893 33.719 31.823 0.004 0.000 1.025 247 V HN 0.501 nan 8.190 nan 0.000 0.432 248 V N 4.229 124.140 119.914 -0.005 0.000 2.394 248 V HA 0.513 4.632 4.120 -0.002 0.000 0.282 248 V C 0.099 176.195 176.094 0.004 0.000 1.031 248 V CA -0.333 61.964 62.300 -0.006 0.000 0.881 248 V CB 1.035 32.857 31.823 -0.002 0.000 0.982 248 V HN 0.786 nan 8.190 nan 0.000 0.451 249 L N 3.008 124.231 121.223 0.000 0.000 2.332 249 L HA 0.511 4.850 4.340 -0.002 0.000 0.269 249 L C 1.308 178.202 176.870 0.040 0.000 1.016 249 L CA -0.527 54.330 54.840 0.029 0.000 0.809 249 L CB 1.583 43.649 42.059 0.011 0.000 1.280 249 L HN 0.587 nan 8.230 nan 0.000 0.447 250 E N 0.340 120.580 120.200 0.066 0.000 2.072 250 E HA -0.056 4.293 4.350 -0.002 0.000 0.190 250 E C -0.071 176.564 176.600 0.058 0.000 0.982 250 E CA 0.961 57.393 56.400 0.053 0.000 0.803 250 E CB 0.248 29.979 29.700 0.051 0.000 0.755 250 E HN 0.393 nan 8.360 nan 0.000 0.453 251 K N 0.838 121.295 120.400 0.096 0.000 2.270 251 K HA 0.093 4.412 4.320 -0.002 0.000 0.276 251 K C 0.426 177.057 176.600 0.052 0.000 1.023 251 K CA 0.055 56.400 56.287 0.096 0.000 0.955 251 K CB 1.138 33.748 32.500 0.183 0.000 0.975 251 K HN -0.096 nan 8.250 nan 0.000 0.471 252 Q N 0.620 120.441 119.800 0.036 0.000 2.164 252 Q HA 0.062 4.401 4.340 -0.002 0.000 0.226 252 Q C -0.593 175.410 176.000 0.005 0.000 0.813 252 Q CA 0.373 56.182 55.803 0.010 0.000 0.978 252 Q CB 0.770 29.513 28.738 0.009 0.000 1.149 252 Q HN 0.449 nan 8.270 nan 0.000 0.489 253 D N 0.276 120.688 120.400 0.020 0.000 2.738 253 D HA 0.078 4.717 4.640 -0.002 0.000 0.246 253 D C -0.385 175.924 176.300 0.016 0.000 1.270 253 D CA 0.010 54.020 54.000 0.017 0.000 0.833 253 D CB 0.567 41.383 40.800 0.026 0.000 1.040 253 D HN 0.151 nan 8.370 nan 0.000 0.487 254 V N -0.145 119.757 119.914 -0.020 0.000 2.732 254 V HA 0.675 4.794 4.120 -0.002 0.000 0.297 254 V C 0.296 176.347 176.094 -0.072 0.000 1.060 254 V CA -0.173 62.082 62.300 -0.074 0.000 1.038 254 V CB 1.360 33.002 31.823 -0.301 0.000 1.003 254 V HN 0.189 nan 8.190 nan 0.000 0.481 255 T N 1.328 115.851 114.554 -0.051 0.000 2.926 255 T HA 0.528 4.877 4.350 -0.002 0.000 0.289 255 T C 0.800 175.487 174.700 -0.022 0.000 1.054 255 T CA -0.076 62.010 62.100 -0.024 0.000 1.015 255 T CB 1.382 70.257 68.868 0.011 0.000 1.167 255 T HN 0.544 nan 8.240 nan 0.000 0.526 256 V N 0.742 120.658 119.914 0.004 0.000 2.324 256 V HA -0.140 3.979 4.120 -0.002 0.000 0.250 256 V C 2.835 178.971 176.094 0.070 0.000 1.060 256 V CA 2.432 64.753 62.300 0.035 0.000 1.042 256 V CB -0.911 30.937 31.823 0.041 0.000 0.650 256 V HN 1.002 nan 8.190 nan 0.000 0.450 257 E N -0.025 120.212 120.200 0.062 0.000 2.106 257 E HA -0.212 4.137 4.350 -0.002 0.000 0.192 257 E C 2.246 178.898 176.600 0.087 0.000 0.984 257 E CA 1.472 57.918 56.400 0.075 0.000 0.806 257 E CB -0.236 29.498 29.700 0.057 0.000 0.750 257 E HN 0.680 nan 8.360 nan 0.000 0.458 258 Q N -0.710 119.146 119.800 0.094 0.000 2.046 258 Q HA -0.085 4.254 4.340 -0.002 0.000 0.200 258 Q C 2.265 178.405 176.000 0.235 0.000 0.975 258 Q CA 1.553 57.455 55.803 0.165 0.000 0.836 258 Q CB -0.012 28.863 28.738 0.228 0.000 0.896 258 Q HN 0.165 nan 8.270 nan 0.000 0.428 259 V N 1.731 121.729 119.914 0.140 0.000 2.287 259 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 259 V C 1.758 177.915 176.094 0.104 0.000 1.053 259 V CA 1.912 64.287 62.300 0.125 0.000 1.027 259 V CB -0.601 31.219 31.823 -0.005 0.000 0.646 259 V HN 0.402 nan 8.190 nan 0.000 0.447 260 N N -0.222 118.565 118.700 0.144 0.000 2.120 260 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 260 N C 1.863 177.399 175.510 0.042 0.000 1.024 260 N CA 1.128 54.302 53.050 0.207 0.000 0.852 260 N CB -0.334 38.350 38.487 0.329 0.000 1.003 260 N HN 0.455 nan 8.380 nan 0.000 0.424 261 E N 0.979 121.186 120.200 0.010 0.000 2.077 261 E HA -0.062 4.287 4.350 -0.002 0.000 0.193 261 E C 1.894 178.424 176.600 -0.118 0.000 0.989 261 E CA 0.864 57.214 56.400 -0.084 0.000 0.800 261 E CB -0.335 29.350 29.700 -0.025 0.000 0.746 261 E HN 0.323 nan 8.360 nan 0.000 0.452 262 A N 1.187 123.986 122.820 -0.035 0.000 1.902 262 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 262 A C 2.193 179.716 177.584 -0.100 0.000 1.181 262 A CA 1.636 53.643 52.037 -0.050 0.000 0.623 262 A CB -0.353 18.673 19.000 0.043 0.000 0.818 262 A HN 0.136 nan 8.150 nan 0.000 0.443 263 M N -0.442 119.043 119.600 -0.191 0.000 2.099 263 M HA -0.098 4.380 4.480 -0.002 0.000 0.262 263 M C 2.128 178.236 176.300 -0.320 0.000 1.067 263 M CA 1.930 57.053 55.300 -0.295 0.000 1.124 263 M CB -1.224 30.810 32.600 -0.943 0.000 1.353 263 M HN 0.553 nan 8.290 nan 0.000 0.410 264 K N 0.703 120.775 120.400 -0.547 0.000 2.103 264 K HA -0.162 4.156 4.320 -0.002 0.000 0.207 264 K C 1.539 177.907 176.600 -0.387 0.000 1.048 264 K CA 1.668 57.456 56.287 -0.833 0.000 0.930 264 K CB -0.116 31.629 32.500 -1.258 0.000 0.716 264 K HN 0.458 nan 8.250 nan 0.000 0.444 265 N N -0.363 118.186 118.700 -0.252 0.000 2.309 265 N HA -0.097 4.642 4.740 -0.002 0.000 0.182 265 N C 1.303 176.770 175.510 -0.073 0.000 1.018 265 N CA 0.630 53.596 53.050 -0.141 0.000 0.876 265 N CB 0.032 38.452 38.487 -0.111 0.000 0.972 265 N HN 0.212 nan 8.380 nan 0.000 0.434 266 A N 0.906 123.705 122.820 -0.034 0.000 2.275 266 A HA 0.090 4.409 4.320 -0.002 0.000 0.212 266 A C 0.872 178.560 177.584 0.175 0.000 1.201 266 A CA -0.296 51.795 52.037 0.090 0.000 0.843 266 A CB -0.107 18.997 19.000 0.174 0.000 0.873 266 A HN 0.266 nan 8.150 nan 0.000 0.492 267 S N 1.322 117.025 115.700 0.004 0.000 2.568 267 S HA 0.408 4.877 4.470 -0.002 0.000 0.282 267 S C -0.053 174.600 174.600 0.089 0.000 1.338 267 S CA 0.133 58.311 58.200 -0.035 0.000 1.045 267 S CB 0.473 63.568 63.200 -0.175 0.000 0.873 267 S HN 0.780 nan 8.310 nan 0.000 0.516 268 N N -0.076 118.727 118.700 0.172 0.000 3.449 268 N HA 0.184 4.923 4.740 -0.002 0.000 0.312 268 N C 0.028 175.725 175.510 0.312 0.000 1.557 268 N CA -0.522 52.653 53.050 0.207 0.000 0.864 268 N CB -0.149 38.451 38.487 0.189 0.000 1.799 268 N HN 0.542 nan 8.380 nan 0.000 0.554 269 E N -0.561 119.796 120.200 0.261 0.000 2.267 269 E HA -0.060 4.289 4.350 -0.002 0.000 0.197 269 E C 0.507 177.299 176.600 0.319 0.000 0.998 269 E CA 1.703 58.246 56.400 0.239 0.000 0.830 269 E CB -0.244 29.533 29.700 0.129 0.000 0.751 269 E HN 0.448 nan 8.360 nan 0.000 0.491 270 S N -0.504 115.420 115.700 0.373 0.000 2.497 270 S HA 0.147 4.616 4.470 -0.002 0.000 0.218 270 S C -0.313 174.591 174.600 0.507 0.000 1.023 270 S CA -0.297 58.137 58.200 0.391 0.000 0.913 270 S CB 0.229 63.632 63.200 0.337 0.000 0.800 270 S HN 0.247 nan 8.310 nan 0.000 0.505 271 F N 2.465 122.573 119.950 0.263 0.000 2.610 271 F HA 0.675 5.201 4.527 -0.002 0.000 0.355 271 F C 0.203 175.975 175.800 -0.047 0.000 1.140 271 F CA -1.593 56.483 58.000 0.127 0.000 1.037 271 F CB 0.403 39.460 39.000 0.095 0.000 1.287 271 F HN 0.019 nan 8.300 nan 0.000 0.457 272 G N 3.601 112.042 108.800 -0.598 0.000 2.522 272 G HA2 0.377 4.336 3.960 -0.002 0.000 0.304 272 G HA3 0.377 4.336 3.960 -0.002 0.000 0.304 272 G C -2.284 172.254 174.900 -0.604 0.000 1.210 272 G CA -0.425 44.006 45.100 -1.115 0.000 0.960 272 G HN 0.612 nan 8.290 nan 0.000 0.497 273 Y N -0.629 119.377 120.300 -0.491 0.000 2.421 273 Y HA 0.611 5.160 4.550 -0.002 0.000 0.339 273 Y C -0.340 175.498 175.900 -0.102 0.000 0.996 273 Y CA -0.711 57.250 58.100 -0.231 0.000 1.046 273 Y CB 2.516 40.849 38.460 -0.213 0.000 1.226 273 Y HN 0.723 nan 8.280 nan 0.000 0.445 274 T N 4.127 118.342 114.554 -0.564 0.000 2.909 274 T HA 0.351 4.700 4.350 -0.002 0.000 0.299 274 T C -0.451 173.958 174.700 -0.485 0.000 1.073 274 T CA -0.484 61.387 62.100 -0.383 0.000 0.999 274 T CB 1.497 70.261 68.868 -0.172 0.000 1.098 274 T HN 0.852 nan 8.240 nan 0.000 0.477 275 E N 1.537 121.594 120.200 -0.238 0.000 2.548 275 E HA 0.176 4.525 4.350 -0.002 0.000 0.206 275 E C -0.798 175.766 176.600 -0.060 0.000 1.005 275 E CA -0.310 56.017 56.400 -0.123 0.000 0.951 275 E CB 0.520 30.214 29.700 -0.010 0.000 1.035 275 E HN 0.486 nan 8.360 nan 0.000 0.470 276 D N 1.542 121.901 120.400 -0.068 0.000 2.210 276 D HA 0.062 4.701 4.640 -0.002 0.000 0.249 276 D C -0.062 176.211 176.300 -0.044 0.000 1.078 276 D CA -0.121 53.850 54.000 -0.048 0.000 0.875 276 D CB 1.087 41.854 40.800 -0.055 0.000 1.175 276 D HN -0.009 nan 8.370 nan 0.000 0.440 277 E N 1.743 121.926 120.200 -0.027 0.000 2.860 277 E HA 0.078 4.427 4.350 -0.002 0.000 0.318 277 E C 0.448 177.025 176.600 -0.038 0.000 1.481 277 E CA -0.115 56.280 56.400 -0.008 0.000 1.613 277 E CB -0.467 29.233 29.700 0.001 0.000 1.279 277 E HN 0.452 nan 8.360 nan 0.000 0.489 278 I N -1.747 118.767 120.570 -0.094 0.000 3.079 278 I HA 0.326 4.494 4.170 -0.002 0.000 0.295 278 I C 0.456 176.386 176.117 -0.312 0.000 1.094 278 I CA -0.919 60.238 61.300 -0.238 0.000 1.295 278 I CB 0.684 38.453 38.000 -0.387 0.000 1.443 278 I HN -0.094 nan 8.210 nan 0.000 0.607 279 V N 0.364 120.004 119.914 -0.456 0.000 3.164 279 V HA 0.481 4.600 4.120 -0.002 0.000 0.313 279 V C 1.091 176.737 176.094 -0.746 0.000 1.188 279 V CA 0.062 62.104 62.300 -0.431 0.000 1.058 279 V CB 0.955 32.707 31.823 -0.119 0.000 1.110 279 V HN 1.001 nan 8.190 nan 0.000 0.453 280 S N 0.605 116.071 115.700 -0.390 0.000 2.368 280 S HA -0.195 4.274 4.470 -0.002 0.000 0.225 280 S C 1.955 176.407 174.600 -0.246 0.000 1.030 280 S CA 1.814 59.851 58.200 -0.272 0.000 0.999 280 S CB -1.224 62.034 63.200 0.096 0.000 0.844 280 S HN 1.744 nan 8.310 nan 0.000 0.459 281 S N 2.333 117.928 115.700 -0.175 0.000 2.419 281 S HA -0.158 4.311 4.470 -0.002 0.000 0.235 281 S C 1.219 175.725 174.600 -0.156 0.000 1.019 281 S CA 1.244 59.366 58.200 -0.130 0.000 0.982 281 S CB -0.742 62.403 63.200 -0.092 0.000 0.789 281 S HN 0.515 nan 8.310 nan 0.000 0.490 282 D N 1.518 121.775 120.400 -0.239 0.000 2.371 282 D HA 0.004 4.643 4.640 -0.002 0.000 0.221 282 D C 1.753 177.933 176.300 -0.201 0.000 0.986 282 D CA 1.066 54.932 54.000 -0.223 0.000 0.899 282 D CB 0.123 40.752 40.800 -0.284 0.000 0.902 282 D HN 0.635 nan 8.370 nan 0.000 0.530 283 V N -2.383 117.407 119.914 -0.207 0.000 3.578 283 V HA 0.172 4.290 4.120 -0.002 0.000 0.290 283 V C 0.685 176.761 176.094 -0.031 0.000 1.376 283 V CA -0.375 61.868 62.300 -0.095 0.000 1.083 283 V CB 0.021 31.813 31.823 -0.051 0.000 0.911 283 V HN -0.246 nan 8.190 nan 0.000 0.433 284 V N 3.094 122.976 119.914 -0.054 0.000 2.493 284 V HA 0.518 4.637 4.120 -0.002 0.000 0.292 284 V C 1.723 177.809 176.094 -0.014 0.000 1.016 284 V CA 1.464 63.745 62.300 -0.031 0.000 1.097 284 V CB -0.260 31.537 31.823 -0.044 0.000 0.947 284 V HN 0.972 nan 8.190 nan 0.000 0.479 285 G N 4.130 112.933 108.800 0.005 0.000 2.176 285 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.253 285 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.253 285 G C 0.161 175.067 174.900 0.009 0.000 0.979 285 G CA 0.315 45.419 45.100 0.008 0.000 0.641 285 G HN 0.941 nan 8.290 nan 0.000 0.530 286 M N 0.091 119.707 119.600 0.028 0.000 2.226 286 M HA 0.653 5.132 4.480 -0.002 0.000 0.324 286 M C 1.328 177.646 176.300 0.029 0.000 1.112 286 M CA 0.904 56.222 55.300 0.030 0.000 1.176 286 M CB 0.985 33.645 32.600 0.099 0.000 1.430 286 M HN 0.403 nan 8.290 nan 0.000 0.462 287 T N -2.212 112.304 114.554 -0.063 0.000 3.044 287 T HA 0.285 4.634 4.350 -0.002 0.000 0.260 287 T C 0.003 174.669 174.700 -0.058 0.000 1.019 287 T CA -0.349 61.707 62.100 -0.073 0.000 0.921 287 T CB -0.552 68.241 68.868 -0.124 0.000 1.053 287 T HN 0.653 nan 8.240 nan 0.000 0.533 288 Y N 1.476 121.836 120.300 0.100 0.000 2.597 288 Y HA 0.407 4.956 4.550 -0.002 0.000 0.336 288 Y C 1.999 178.004 175.900 0.176 0.000 1.216 288 Y CA -0.117 58.070 58.100 0.146 0.000 1.463 288 Y CB 0.609 39.171 38.460 0.169 0.000 1.303 288 Y HN 0.192 nan 8.280 nan 0.000 0.576 289 G N 0.779 109.799 108.800 0.367 0.000 2.484 289 G HA2 -0.041 3.918 3.960 -0.002 0.000 0.218 289 G HA3 -0.041 3.918 3.960 -0.002 0.000 0.218 289 G C 0.123 175.212 174.900 0.315 0.000 1.130 289 G CA 0.743 46.013 45.100 0.282 0.000 0.784 289 G HN 0.446 nan 8.290 nan 0.000 0.543 290 S N -1.151 114.791 115.700 0.405 0.000 2.562 290 S HA 0.475 4.944 4.470 -0.002 0.000 0.274 290 S C -2.040 172.815 174.600 0.425 0.000 1.160 290 S CA -0.683 57.771 58.200 0.424 0.000 0.933 290 S CB 1.394 64.836 63.200 0.403 0.000 1.100 290 S HN 0.249 nan 8.310 nan 0.000 0.468 291 L N 5.827 127.262 121.223 0.353 0.000 2.318 291 L HA 0.641 4.980 4.340 -0.002 0.000 0.277 291 L C -0.898 176.106 176.870 0.223 0.000 1.008 291 L CA -0.478 54.464 54.840 0.170 0.000 0.846 291 L CB 0.539 42.700 42.059 0.171 0.000 1.220 291 L HN 0.707 nan 8.230 nan 0.000 0.423 292 F N 4.223 124.158 119.950 -0.025 0.000 2.529 292 F HA 0.257 4.783 4.527 -0.001 0.000 0.365 292 F C 0.375 176.124 175.800 -0.085 0.000 1.102 292 F CA 0.287 58.291 58.000 0.007 0.000 1.271 292 F CB 0.554 39.542 39.000 -0.020 0.000 1.120 292 F HN 0.595 nan 8.300 nan 0.000 0.579 293 D N 5.342 125.311 120.400 -0.718 0.000 2.462 293 D HA 0.303 4.942 4.640 -0.002 0.000 0.249 293 D C 0.686 176.673 176.300 -0.523 0.000 1.117 293 D CA -0.051 53.715 54.000 -0.390 0.000 0.900 293 D CB 1.218 41.975 40.800 -0.071 0.000 1.039 293 D HN 0.673 nan 8.370 nan 0.000 0.516 294 A N 2.548 125.190 122.820 -0.298 0.000 2.084 294 A HA -0.184 4.135 4.320 -0.002 0.000 0.221 294 A C 2.023 179.588 177.584 -0.032 0.000 1.161 294 A CA 2.128 54.159 52.037 -0.010 0.000 0.653 294 A CB -0.715 18.299 19.000 0.023 0.000 0.802 294 A HN 0.608 nan 8.150 nan 0.000 0.457 295 T N -2.925 111.583 114.554 -0.076 0.000 3.035 295 T HA -0.091 4.258 4.350 -0.002 0.000 0.268 295 T C 1.523 176.197 174.700 -0.043 0.000 1.109 295 T CA 1.406 63.487 62.100 -0.032 0.000 1.119 295 T CB -0.264 68.598 68.868 -0.010 0.000 0.900 295 T HN 0.644 nan 8.240 nan 0.000 0.503 296 Q N 0.814 120.552 119.800 -0.105 0.000 2.319 296 Q HA 0.150 4.488 4.340 -0.002 0.000 0.202 296 Q C 0.039 175.982 176.000 -0.096 0.000 0.896 296 Q CA -0.011 55.723 55.803 -0.115 0.000 0.942 296 Q CB 0.349 28.979 28.738 -0.181 0.000 1.083 296 Q HN 0.415 nan 8.270 nan 0.000 0.510 297 T N 2.445 116.963 114.554 -0.059 0.000 2.867 297 T HA 0.135 4.484 4.350 -0.002 0.000 0.297 297 T C 0.041 174.748 174.700 0.011 0.000 0.989 297 T CA 0.374 62.485 62.100 0.018 0.000 1.159 297 T CB 0.398 69.347 68.868 0.135 0.000 0.928 297 T HN 0.048 nan 8.240 nan 0.000 0.538 298 R N 2.279 122.779 120.500 -0.000 0.000 2.575 298 R HA 0.530 4.869 4.340 -0.002 0.000 0.293 298 R C -1.438 174.852 176.300 -0.016 0.000 0.983 298 R CA -0.701 55.393 56.100 -0.009 0.000 0.887 298 R CB 2.274 32.563 30.300 -0.019 0.000 1.184 298 R HN 0.380 nan 8.270 nan 0.000 0.445 299 V N 3.975 123.878 119.914 -0.019 0.000 2.378 299 V HA 0.388 4.507 4.120 -0.002 0.000 0.288 299 V C -0.191 175.889 176.094 -0.023 0.000 1.016 299 V CA -0.841 61.441 62.300 -0.030 0.000 0.840 299 V CB 1.450 33.250 31.823 -0.039 0.000 0.994 299 V HN 0.683 nan 8.190 nan 0.000 0.431 300 M N 5.750 125.336 119.600 -0.024 0.000 2.205 300 M HA 0.733 5.212 4.480 -0.002 0.000 0.344 300 M C -0.197 176.092 176.300 -0.018 0.000 1.085 300 M CA 0.114 55.404 55.300 -0.018 0.000 1.001 300 M CB 1.633 34.223 32.600 -0.017 0.000 1.626 300 M HN 0.741 nan 8.290 nan 0.000 0.442 301 S N 3.936 119.628 115.700 -0.014 0.000 2.547 301 S HA 0.896 5.365 4.470 -0.002 0.000 0.281 301 S C -1.464 173.131 174.600 -0.008 0.000 1.118 301 S CA -0.807 57.386 58.200 -0.012 0.000 0.947 301 S CB 1.632 64.825 63.200 -0.013 0.000 1.053 301 S HN 0.644 nan 8.310 nan 0.000 0.482 302 V N 3.193 123.103 119.914 -0.007 0.000 2.531 302 V HA 0.758 4.877 4.120 -0.002 0.000 0.301 302 V C 1.308 177.399 176.094 -0.004 0.000 1.034 302 V CA 0.471 62.767 62.300 -0.005 0.000 0.865 302 V CB 0.707 32.527 31.823 -0.005 0.000 0.995 302 V HN 1.620 nan 8.190 nan 0.000 0.424 303 G N 5.418 114.216 108.800 -0.003 0.000 2.685 303 G HA2 -0.401 3.558 3.960 -0.002 0.000 0.329 303 G HA3 -0.401 3.558 3.960 -0.002 0.000 0.329 303 G C 0.573 175.472 174.900 -0.002 0.000 1.271 303 G CA 1.304 46.403 45.100 -0.002 0.000 1.003 303 G HN 1.058 nan 8.290 nan 0.000 0.549 304 D N 0.414 120.813 120.400 -0.002 0.000 2.346 304 D HA 0.189 4.828 4.640 -0.002 0.000 0.206 304 D C 1.364 177.662 176.300 -0.003 0.000 1.001 304 D CA 0.395 54.395 54.000 -0.001 0.000 0.871 304 D CB -0.001 40.800 40.800 0.001 0.000 0.943 304 D HN 0.594 nan 8.370 nan 0.000 0.518 305 R N 0.942 121.440 120.500 -0.004 0.000 2.248 305 R HA 0.334 4.673 4.340 -0.002 0.000 0.328 305 R C -0.264 176.030 176.300 -0.010 0.000 1.067 305 R CA -0.063 56.034 56.100 -0.006 0.000 0.924 305 R CB 0.732 31.029 30.300 -0.005 0.000 1.013 305 R HN 0.245 nan 8.270 nan 0.000 0.454 306 Q N 2.441 122.232 119.800 -0.015 0.000 2.312 306 Q HA 0.357 4.695 4.340 -0.002 0.000 0.263 306 Q C -1.129 174.856 176.000 -0.026 0.000 0.995 306 Q CA -1.056 54.733 55.803 -0.023 0.000 0.853 306 Q CB 2.171 30.889 28.738 -0.033 0.000 1.300 306 Q HN 0.198 nan 8.270 nan 0.000 0.448 307 L N 2.975 124.182 121.223 -0.027 0.000 2.305 307 L HA 0.430 4.769 4.340 -0.002 0.000 0.284 307 L C -1.048 175.801 176.870 -0.035 0.000 1.013 307 L CA -0.521 54.303 54.840 -0.027 0.000 0.819 307 L CB 1.861 43.908 42.059 -0.020 0.000 1.227 307 L HN 0.388 nan 8.230 nan 0.000 0.417 308 V N 4.503 124.391 119.914 -0.043 0.000 2.532 308 V HA 0.554 4.673 4.120 -0.002 0.000 0.295 308 V C -0.171 175.906 176.094 -0.028 0.000 1.041 308 V CA -0.841 61.428 62.300 -0.051 0.000 0.926 308 V CB 1.773 33.540 31.823 -0.093 0.000 0.992 308 V HN 0.702 nan 8.190 nan 0.000 0.457 309 K N 3.438 123.827 120.400 -0.019 0.000 2.471 309 K HA 0.778 5.097 4.320 -0.002 0.000 0.252 309 K C -1.254 175.344 176.600 -0.002 0.000 0.938 309 K CA -0.507 55.772 56.287 -0.015 0.000 0.796 309 K CB 2.106 34.589 32.500 -0.028 0.000 1.161 309 K HN 0.630 nan 8.250 nan 0.000 0.425 310 V N -0.548 119.368 119.914 0.003 0.000 3.141 310 V HA 1.010 5.129 4.120 -0.002 0.000 0.312 310 V C -1.263 174.759 176.094 -0.120 0.000 1.157 310 V CA -0.941 61.355 62.300 -0.008 0.000 1.041 310 V CB 1.626 33.590 31.823 0.236 0.000 1.071 310 V HN 0.879 nan 8.190 nan 0.000 0.441 311 A N 0.601 123.239 122.820 -0.302 0.000 2.517 311 A HA 1.031 5.350 4.320 -0.002 0.000 0.297 311 A C -0.518 176.804 177.584 -0.436 0.000 1.050 311 A CA -0.151 51.676 52.037 -0.350 0.000 0.694 311 A CB 1.563 20.313 19.000 -0.416 0.000 1.277 311 A HN 2.538 nan 8.150 nan 0.000 0.400 312 A N 0.989 123.650 122.820 -0.265 0.000 2.422 312 A HA 0.725 5.044 4.320 -0.002 0.000 0.302 312 A C -1.297 176.282 177.584 -0.008 0.000 1.041 312 A CA -0.454 51.537 52.037 -0.077 0.000 0.708 312 A CB 0.617 19.724 19.000 0.180 0.000 1.257 312 A HN 0.881 nan 8.150 nan 0.000 0.414 313 W N 0.998 122.382 121.300 0.139 0.000 2.303 313 W HA 0.590 5.249 4.660 -0.002 0.000 0.334 313 W C -0.230 176.498 176.519 0.349 0.000 1.197 313 W CA 0.537 57.981 57.345 0.166 0.000 1.262 313 W CB 0.904 30.398 29.460 0.057 0.000 1.153 313 W HN 0.689 nan 8.180 nan 0.000 0.596 314 Y N -0.710 119.790 120.300 0.333 0.000 2.519 314 Y HA 0.310 4.859 4.550 -0.001 0.000 0.336 314 Y C -1.106 174.918 175.900 0.205 0.000 1.089 314 Y CA -2.401 55.849 58.100 0.249 0.000 1.025 314 Y CB 0.604 39.185 38.460 0.201 0.000 1.318 314 Y HN 0.302 nan 8.280 nan 0.000 0.452 315 D N 2.550 123.071 120.400 0.202 0.000 2.374 315 D HA 0.078 4.717 4.640 -0.002 0.000 0.240 315 D C 0.669 177.058 176.300 0.149 0.000 1.229 315 D CA 0.157 54.205 54.000 0.080 0.000 0.895 315 D CB 0.265 41.114 40.800 0.082 0.000 1.046 315 D HN 0.827 nan 8.370 nan 0.000 0.498 316 N N 2.972 121.685 118.700 0.021 0.000 2.258 316 N HA -0.235 4.504 4.740 -0.002 0.000 0.187 316 N C 1.016 176.626 175.510 0.168 0.000 1.012 316 N CA 1.169 54.323 53.050 0.174 0.000 0.870 316 N CB 0.070 38.576 38.487 0.032 0.000 0.977 316 N HN 0.497 nan 8.380 nan 0.000 0.434 317 E N -0.183 120.077 120.200 0.099 0.000 2.012 317 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 317 E C 1.759 178.455 176.600 0.159 0.000 0.977 317 E CA 1.171 57.636 56.400 0.108 0.000 0.832 317 E CB -0.146 29.578 29.700 0.040 0.000 0.790 317 E HN 0.267 nan 8.360 nan 0.000 0.466 318 M N 0.797 120.467 119.600 0.116 0.000 2.236 318 M HA -0.025 4.454 4.480 -0.002 0.000 0.266 318 M C 2.115 178.490 176.300 0.125 0.000 1.070 318 M CA 1.322 56.682 55.300 0.100 0.000 1.137 318 M CB 0.063 32.699 32.600 0.060 0.000 1.378 318 M HN -0.095 nan 8.290 nan 0.000 0.426 319 S N -0.514 115.295 115.700 0.180 0.000 2.374 319 S HA -0.211 4.258 4.470 -0.002 0.000 0.227 319 S C 1.793 176.516 174.600 0.206 0.000 1.037 319 S CA 1.686 60.018 58.200 0.219 0.000 1.024 319 S CB -0.774 62.625 63.200 0.331 0.000 0.861 319 S HN 0.670 nan 8.310 nan 0.000 0.456 320 Y N 2.289 122.674 120.300 0.141 0.000 2.200 320 Y HA -0.133 4.416 4.550 -0.002 0.000 0.290 320 Y C 2.606 178.549 175.900 0.072 0.000 1.137 320 Y CA 1.660 59.827 58.100 0.112 0.000 1.163 320 Y CB -0.851 37.679 38.460 0.118 0.000 0.988 320 Y HN 0.156 nan 8.280 nan 0.000 0.518 321 T N 0.545 115.138 114.554 0.065 0.000 2.777 321 T HA -0.150 4.199 4.350 -0.002 0.000 0.266 321 T C 2.117 176.755 174.700 -0.104 0.000 1.040 321 T CA 1.379 63.471 62.100 -0.013 0.000 1.141 321 T CB -0.727 68.187 68.868 0.076 0.000 0.868 321 T HN 0.469 nan 8.240 nan 0.000 0.444 322 A N 1.447 124.228 122.820 -0.066 0.000 1.902 322 A HA -0.149 4.170 4.320 -0.002 0.000 0.217 322 A C 2.373 179.857 177.584 -0.167 0.000 1.181 322 A CA 1.201 53.179 52.037 -0.099 0.000 0.623 322 A CB -0.523 18.442 19.000 -0.058 0.000 0.818 322 A HN 0.338 nan 8.150 nan 0.000 0.443 323 Q N -0.996 118.710 119.800 -0.157 0.000 2.084 323 Q HA -0.164 4.174 4.340 -0.002 0.000 0.202 323 Q C 2.112 177.953 176.000 -0.264 0.000 0.978 323 Q CA 1.431 57.129 55.803 -0.175 0.000 0.844 323 Q CB -0.539 28.132 28.738 -0.113 0.000 0.898 323 Q HN 0.597 nan 8.270 nan 0.000 0.426 324 L N 0.066 121.066 121.223 -0.370 0.000 2.046 324 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 324 L C 2.175 178.926 176.870 -0.197 0.000 1.077 324 L CA 1.223 55.875 54.840 -0.313 0.000 0.747 324 L CB -0.325 41.525 42.059 -0.349 0.000 0.896 324 L HN -0.057 nan 8.230 nan 0.000 0.432 325 V N -0.730 119.065 119.914 -0.198 0.000 2.591 325 V HA -0.171 3.948 4.120 -0.002 0.000 0.249 325 V C 2.615 178.556 176.094 -0.255 0.000 1.053 325 V CA 1.439 63.634 62.300 -0.175 0.000 1.068 325 V CB -0.623 31.115 31.823 -0.142 0.000 0.689 325 V HN 0.402 nan 8.190 nan 0.000 0.462 326 R N 0.009 120.262 120.500 -0.412 0.000 2.083 326 R HA -0.153 4.186 4.340 -0.002 0.000 0.237 326 R C 2.467 178.380 176.300 -0.644 0.000 1.137 326 R CA 2.076 57.697 56.100 -0.799 0.000 0.951 326 R CB -0.778 28.635 30.300 -1.478 0.000 0.851 326 R HN 0.473 nan 8.270 nan 0.000 0.434 327 T N 1.890 116.263 114.554 -0.301 0.000 2.684 327 T HA -0.154 4.194 4.350 -0.002 0.000 0.267 327 T C 1.714 176.450 174.700 0.061 0.000 1.036 327 T CA 1.294 63.441 62.100 0.078 0.000 1.148 327 T CB -0.329 68.607 68.868 0.113 0.000 0.863 327 T HN 0.088 nan 8.240 nan 0.000 0.436 328 L N 1.827 123.030 121.223 -0.034 0.000 1.978 328 L HA -0.145 4.194 4.340 -0.002 0.000 0.218 328 L C 2.602 179.457 176.870 -0.024 0.000 1.075 328 L CA 2.351 57.171 54.840 -0.033 0.000 0.767 328 L CB -1.281 40.736 42.059 -0.069 0.000 0.890 328 L HN 0.249 nan 8.230 nan 0.000 0.434 329 A N -1.924 120.861 122.820 -0.059 0.000 1.933 329 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 329 A C 2.307 179.908 177.584 0.029 0.000 1.175 329 A CA 1.828 53.838 52.037 -0.045 0.000 0.628 329 A CB -1.189 17.757 19.000 -0.090 0.000 0.814 329 A HN 0.670 nan 8.150 nan 0.000 0.444 330 Y N -0.417 119.872 120.300 -0.018 0.000 2.200 330 Y HA -0.112 4.437 4.550 -0.002 0.000 0.290 330 Y C 2.042 177.985 175.900 0.072 0.000 1.137 330 Y CA 1.668 59.820 58.100 0.087 0.000 1.163 330 Y CB -0.253 38.358 38.460 0.252 0.000 0.988 330 Y HN 0.256 nan 8.280 nan 0.000 0.518 331 L N 0.349 121.641 121.223 0.116 0.000 2.046 331 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 331 L C 2.387 179.228 176.870 -0.048 0.000 1.077 331 L CA 2.125 56.985 54.840 0.034 0.000 0.747 331 L CB -1.175 40.925 42.059 0.069 0.000 0.896 331 L HN 0.234 nan 8.230 nan 0.000 0.432 332 A N -1.448 121.343 122.820 -0.049 0.000 2.015 332 A HA -0.174 4.144 4.320 -0.002 0.000 0.219 332 A C 1.809 179.340 177.584 -0.088 0.000 1.163 332 A CA 1.280 53.278 52.037 -0.065 0.000 0.646 332 A CB -0.475 18.488 19.000 -0.060 0.000 0.806 332 A HN 0.542 nan 8.150 nan 0.000 0.448 333 E N 0.014 120.136 120.200 -0.129 0.000 3.012 333 E HA 0.529 4.878 4.350 -0.002 0.000 0.228 333 E C -1.514 174.939 176.600 -0.245 0.000 1.184 333 E CA -0.125 56.184 56.400 -0.151 0.000 1.407 333 E CB -0.175 29.451 29.700 -0.123 0.000 1.438 333 E HN 0.413 nan 8.360 nan 0.000 0.435 334 L N 1.302 122.414 121.223 -0.185 0.000 2.949 334 L HA 0.117 4.456 4.340 -0.002 0.000 0.258 334 L C -0.384 176.432 176.870 -0.090 0.000 0.941 334 L CA -0.458 54.283 54.840 -0.164 0.000 1.053 334 L CB 1.637 43.561 42.059 -0.224 0.000 1.550 334 L HN 0.244 nan 8.230 nan 0.000 0.493 335 S N 0.000 115.662 115.700 -0.064 0.000 2.498 335 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 335 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 335 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517