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 3ksz_1_Q 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 AEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.558 177.584 -0.043 0.000 1.274 2 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 V N 2.995 122.879 119.914 -0.051 0.000 2.432 3 V HA 0.262 4.382 4.120 -0.000 0.000 0.271 3 V C 0.011 176.062 176.094 -0.072 0.000 1.046 3 V CA -0.474 61.791 62.300 -0.059 0.000 0.945 3 V CB 1.153 32.940 31.823 -0.060 0.000 0.992 3 V HN 0.648 nan 8.190 nan 0.000 0.471 4 K N 4.748 125.102 120.400 -0.077 0.000 2.310 4 K HA 0.376 4.695 4.320 -0.000 0.000 0.290 4 K C -0.605 175.913 176.600 -0.137 0.000 1.077 4 K CA -0.134 56.097 56.287 -0.093 0.000 0.922 4 K CB 1.321 33.773 32.500 -0.080 0.000 1.057 4 K HN 0.413 nan 8.250 nan 0.000 0.479 5 V N 1.976 121.806 119.914 -0.140 0.000 2.483 5 V HA 0.548 4.668 4.120 -0.000 0.000 0.295 5 V C -0.066 175.896 176.094 -0.219 0.000 1.035 5 V CA -0.967 61.230 62.300 -0.171 0.000 0.896 5 V CB 1.691 33.445 31.823 -0.114 0.000 0.986 5 V HN 0.803 nan 8.190 nan 0.000 0.447 6 A N 5.454 128.058 122.820 -0.360 0.000 2.355 6 A HA 0.862 5.182 4.320 -0.000 0.000 0.317 6 A C -0.822 176.600 177.584 -0.270 0.000 1.094 6 A CA -0.557 51.211 52.037 -0.449 0.000 0.764 6 A CB 0.871 19.161 19.000 -1.182 0.000 1.230 6 A HN 0.762 nan 8.150 nan 0.000 0.448 7 I N 2.280 122.823 120.570 -0.044 0.000 2.321 7 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 7 I C -0.189 176.033 176.117 0.175 0.000 0.998 7 I CA -0.492 60.867 61.300 0.099 0.000 1.227 7 I CB 1.493 39.671 38.000 0.296 0.000 1.368 7 I HN 0.663 nan 8.210 nan 0.000 0.466 8 N N 4.980 123.774 118.700 0.156 0.000 2.439 8 N HA 0.524 5.264 4.740 -0.000 0.000 0.249 8 N C -0.181 175.494 175.510 0.274 0.000 1.003 8 N CA 0.209 53.414 53.050 0.258 0.000 0.942 8 N CB 1.079 39.717 38.487 0.253 0.000 1.115 8 N HN 0.821 nan 8.380 nan 0.000 0.505 9 G N 3.095 112.080 108.800 0.309 0.000 2.897 9 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.436 9 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.436 9 G C -0.496 174.613 174.900 0.348 0.000 1.079 9 G CA -0.771 44.514 45.100 0.309 0.000 1.090 9 G HN 0.505 nan 8.290 nan 0.000 0.480 10 F N 3.247 123.281 119.950 0.140 0.000 2.859 10 F HA 0.462 4.989 4.527 -0.000 0.000 0.315 10 F C 1.364 177.211 175.800 0.079 0.000 1.207 10 F CA -0.032 58.029 58.000 0.102 0.000 1.370 10 F CB -0.234 38.812 39.000 0.077 0.000 1.314 10 F HN 0.579 nan 8.300 nan 0.000 0.555 11 G N 0.744 109.589 108.800 0.074 0.000 2.582 11 G HA2 0.105 4.065 3.960 -0.000 0.000 0.232 11 G HA3 0.105 4.065 3.960 -0.000 0.000 0.232 11 G C 1.225 176.084 174.900 -0.068 0.000 1.458 11 G CA -0.338 44.774 45.100 0.019 0.000 1.062 11 G HN 0.105 nan 8.290 nan 0.000 0.566 12 R N -0.746 119.743 120.500 -0.017 0.000 2.082 12 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 12 R C 2.470 178.762 176.300 -0.014 0.000 1.136 12 R CA 0.955 57.039 56.100 -0.026 0.000 0.935 12 R CB -1.028 29.274 30.300 0.003 0.000 0.842 12 R HN 0.403 nan 8.270 nan 0.000 0.430 13 I N 0.004 120.598 120.570 0.040 0.000 2.252 13 I HA -0.092 4.078 4.170 -0.000 0.000 0.245 13 I C 2.421 178.584 176.117 0.076 0.000 1.102 13 I CA 1.385 62.742 61.300 0.094 0.000 1.385 13 I CB -1.876 36.222 38.000 0.164 0.000 1.064 13 I HN 0.220 nan 8.210 nan 0.000 0.414 14 G N 1.049 109.885 108.800 0.060 0.000 2.446 14 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.217 14 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.217 14 G C 1.910 176.758 174.900 -0.087 0.000 1.168 14 G CA 0.429 45.580 45.100 0.085 0.000 0.771 14 G HN 0.320 nan 8.290 nan 0.000 0.551 15 R N -0.276 119.962 120.500 -0.437 0.000 2.090 15 R HA 0.150 4.490 4.340 -0.000 0.000 0.228 15 R C 2.645 178.865 176.300 -0.133 0.000 1.110 15 R CA 0.673 56.374 56.100 -0.665 0.000 0.973 15 R CB -0.405 29.419 30.300 -0.794 0.000 0.869 15 R HN 0.333 nan 8.270 nan 0.000 0.440 16 L N 0.215 121.407 121.223 -0.051 0.000 2.093 16 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 16 L C 2.722 179.644 176.870 0.087 0.000 1.085 16 L CA 0.967 55.831 54.840 0.041 0.000 0.755 16 L CB -0.669 41.413 42.059 0.038 0.000 0.904 16 L HN 0.203 nan 8.230 nan 0.000 0.435 17 A N 0.371 123.246 122.820 0.093 0.000 1.892 17 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 17 A C 2.208 179.876 177.584 0.139 0.000 1.188 17 A CA 1.933 54.030 52.037 0.100 0.000 0.631 17 A CB -0.993 18.075 19.000 0.113 0.000 0.822 17 A HN 0.402 nan 8.150 nan 0.000 0.447 18 F N 0.433 120.438 119.950 0.091 0.000 2.069 18 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 18 F C 2.528 178.404 175.800 0.128 0.000 1.113 18 F CA 2.235 60.326 58.000 0.152 0.000 1.214 18 F CB -0.189 38.993 39.000 0.304 0.000 0.978 18 F HN 0.129 nan 8.300 nan 0.000 0.474 19 R N -0.399 120.311 120.500 0.349 0.000 2.083 19 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 19 R C 2.318 178.699 176.300 0.134 0.000 1.137 19 R CA 1.670 57.966 56.100 0.326 0.000 0.951 19 R CB -0.485 30.005 30.300 0.316 0.000 0.851 19 R HN 0.144 nan 8.270 nan 0.000 0.434 20 R N 1.285 121.826 120.500 0.068 0.000 2.096 20 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 20 R C 1.940 178.216 176.300 -0.040 0.000 1.127 20 R CA 1.385 57.488 56.100 0.005 0.000 0.968 20 R CB -0.509 29.786 30.300 -0.008 0.000 0.861 20 R HN 0.213 nan 8.270 nan 0.000 0.440 21 I N 0.707 121.234 120.570 -0.071 0.000 2.361 21 I HA -0.295 3.874 4.170 -0.000 0.000 0.251 21 I C 1.851 177.888 176.117 -0.134 0.000 1.133 21 I CA 1.014 62.240 61.300 -0.123 0.000 1.413 21 I CB -0.231 37.666 38.000 -0.172 0.000 1.073 21 I HN 0.254 nan 8.210 nan 0.000 0.424 22 Q N 0.592 120.318 119.800 -0.123 0.000 2.124 22 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 22 Q C 1.902 177.876 176.000 -0.044 0.000 0.977 22 Q CA 1.416 57.179 55.803 -0.067 0.000 0.850 22 Q CB -0.428 28.343 28.738 0.057 0.000 0.901 22 Q HN 0.599 nan 8.270 nan 0.000 0.429 23 E N 0.157 120.332 120.200 -0.041 0.000 2.268 23 E HA -0.027 4.323 4.350 -0.000 0.000 0.195 23 E C -0.081 176.484 176.600 -0.058 0.000 0.995 23 E CA 0.230 56.600 56.400 -0.050 0.000 0.836 23 E CB 0.404 30.073 29.700 -0.050 0.000 0.763 23 E HN -0.009 nan 8.360 nan 0.000 0.491 24 V N 2.406 122.280 119.914 -0.067 0.000 2.328 24 V HA 0.055 4.175 4.120 -0.000 0.000 0.278 24 V C 0.161 176.216 176.094 -0.066 0.000 1.021 24 V CA -0.640 61.618 62.300 -0.070 0.000 0.838 24 V CB 1.342 33.114 31.823 -0.084 0.000 0.999 24 V HN 0.111 nan 8.190 nan 0.000 0.447 25 E N 3.366 123.534 120.200 -0.054 0.000 2.467 25 E HA 0.140 4.489 4.350 -0.000 0.000 0.264 25 E C 1.329 177.899 176.600 -0.050 0.000 1.020 25 E CA 1.133 57.505 56.400 -0.047 0.000 0.945 25 E CB 0.567 30.244 29.700 -0.037 0.000 0.942 25 E HN 1.060 nan 8.360 nan 0.000 0.449 26 G N 3.162 111.933 108.800 -0.048 0.000 2.179 26 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 26 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 26 G C 0.073 174.940 174.900 -0.055 0.000 0.977 26 G CA 0.469 45.541 45.100 -0.046 0.000 0.641 26 G HN 0.427 nan 8.290 nan 0.000 0.533 27 L N 0.374 121.557 121.223 -0.067 0.000 2.322 27 L HA 0.710 5.050 4.340 -0.000 0.000 0.281 27 L C 0.042 176.856 176.870 -0.093 0.000 1.014 27 L CA -0.669 54.123 54.840 -0.079 0.000 0.815 27 L CB 2.011 44.019 42.059 -0.086 0.000 1.247 27 L HN 0.220 nan 8.230 nan 0.000 0.421 28 E N 2.575 122.720 120.200 -0.092 0.000 2.244 28 E HA 0.328 4.677 4.350 -0.000 0.000 0.260 28 E C -1.432 175.109 176.600 -0.099 0.000 0.884 28 E CA -0.689 55.653 56.400 -0.097 0.000 0.777 28 E CB 2.172 31.830 29.700 -0.070 0.000 1.197 28 E HN 0.290 nan 8.360 nan 0.000 0.416 29 V N 5.722 125.563 119.914 -0.123 0.000 2.415 29 V HA 0.008 4.127 4.120 -0.000 0.000 0.267 29 V C 1.261 177.346 176.094 -0.015 0.000 1.042 29 V CA 0.124 62.393 62.300 -0.053 0.000 1.000 29 V CB 0.743 32.575 31.823 0.015 0.000 1.015 29 V HN 0.687 nan 8.190 nan 0.000 0.478 30 V N 2.302 122.196 119.914 -0.034 0.000 3.565 30 V HA 0.718 4.838 4.120 -0.000 0.000 0.260 30 V C 0.652 176.744 176.094 -0.004 0.000 1.231 30 V CA 0.814 63.099 62.300 -0.024 0.000 1.100 30 V CB 0.192 32.002 31.823 -0.022 0.000 0.807 30 V HN 0.874 nan 8.190 nan 0.000 0.454 31 A N 0.300 123.125 122.820 0.009 0.000 2.594 31 A HA 0.825 5.145 4.320 -0.000 0.000 0.295 31 A C -0.883 176.750 177.584 0.082 0.000 1.071 31 A CA 0.045 52.143 52.037 0.102 0.000 0.685 31 A CB 2.013 21.235 19.000 0.369 0.000 1.285 31 A HN 1.444 nan 8.150 nan 0.000 0.405 32 V N -0.524 119.443 119.914 0.087 0.000 2.914 32 V HA 0.920 5.040 4.120 -0.000 0.000 0.314 32 V C -0.824 175.431 176.094 0.268 0.000 1.084 32 V CA -0.886 61.452 62.300 0.065 0.000 0.963 32 V CB 1.924 33.514 31.823 -0.389 0.000 1.025 32 V HN 1.053 nan 8.190 nan 0.000 0.432 33 N N 1.925 120.810 118.700 0.308 0.000 2.296 33 N HA 0.629 5.368 4.740 -0.000 0.000 0.294 33 N C -1.141 174.518 175.510 0.249 0.000 1.033 33 N CA -0.340 52.901 53.050 0.318 0.000 0.839 33 N CB 2.241 40.940 38.487 0.353 0.000 1.395 33 N HN 1.079 nan 8.380 nan 0.000 0.479 34 D N 1.960 122.481 120.400 0.202 0.000 3.236 34 D HA 0.333 4.973 4.640 -0.000 0.000 0.325 34 D C -0.812 175.572 176.300 0.139 0.000 1.352 34 D CA -0.284 53.831 54.000 0.192 0.000 0.979 34 D CB 0.904 41.834 40.800 0.217 0.000 1.410 34 D HN 0.428 nan 8.370 nan 0.000 0.588 35 L N 1.124 122.418 121.223 0.118 0.000 3.154 35 L HA 0.295 4.635 4.340 -0.000 0.000 0.266 35 L C 0.317 177.223 176.870 0.061 0.000 1.300 35 L CA 0.094 54.980 54.840 0.077 0.000 1.028 35 L CB 1.057 43.151 42.059 0.058 0.000 1.412 35 L HN 0.211 nan 8.230 nan 0.000 0.564 36 T N -1.488 113.106 114.554 0.065 0.000 2.671 36 T HA 0.308 4.658 4.350 -0.000 0.000 0.300 36 T C -1.596 173.127 174.700 0.038 0.000 1.238 36 T CA -0.554 61.575 62.100 0.049 0.000 1.020 36 T CB 1.742 70.644 68.868 0.057 0.000 1.503 36 T HN 0.346 nan 8.240 nan 0.000 0.497 37 D N 0.267 120.681 120.400 0.024 0.000 2.411 37 D HA 0.329 4.969 4.640 -0.000 0.000 0.251 37 D C 0.624 176.934 176.300 0.016 0.000 1.201 37 D CA -0.344 53.665 54.000 0.014 0.000 0.996 37 D CB 0.372 41.174 40.800 0.004 0.000 1.101 37 D HN 0.345 nan 8.370 nan 0.000 0.504 38 D N -0.701 119.707 120.400 0.014 0.000 2.117 38 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 38 D C 1.303 177.601 176.300 -0.003 0.000 0.982 38 D CA 1.147 55.165 54.000 0.030 0.000 0.828 38 D CB -0.343 40.484 40.800 0.044 0.000 0.967 38 D HN 0.600 nan 8.370 nan 0.000 0.464 39 D N -0.379 120.020 120.400 -0.000 0.000 2.116 39 D HA -0.185 4.454 4.640 -0.000 0.000 0.193 39 D C 1.984 178.285 176.300 0.001 0.000 0.998 39 D CA 1.014 55.012 54.000 -0.003 0.000 0.836 39 D CB 0.010 40.804 40.800 -0.009 0.000 0.951 39 D HN -0.033 nan 8.370 nan 0.000 0.449 40 M N -0.261 119.339 119.600 -0.000 0.000 2.086 40 M HA -0.061 4.418 4.480 -0.000 0.000 0.261 40 M C 1.813 178.132 176.300 0.033 0.000 1.067 40 M CA 1.443 56.758 55.300 0.024 0.000 1.116 40 M CB -0.373 32.241 32.600 0.023 0.000 1.348 40 M HN 0.128 nan 8.290 nan 0.000 0.407 41 L N -0.485 120.730 121.223 -0.015 0.000 2.012 41 L HA -0.209 4.130 4.340 -0.000 0.000 0.210 41 L C 2.569 179.266 176.870 -0.289 0.000 1.073 41 L CA 1.440 56.245 54.840 -0.059 0.000 0.748 41 L CB -1.302 40.700 42.059 -0.094 0.000 0.891 41 L HN 0.459 nan 8.230 nan 0.000 0.431 42 A N -0.734 121.820 122.820 -0.443 0.000 1.877 42 A HA -0.295 4.025 4.320 -0.000 0.000 0.216 42 A C 2.092 179.526 177.584 -0.250 0.000 1.186 42 A CA 1.915 53.614 52.037 -0.563 0.000 0.620 42 A CB -0.906 17.873 19.000 -0.368 0.000 0.822 42 A HN 0.521 nan 8.150 nan 0.000 0.443 43 H N -0.105 118.879 119.070 -0.143 0.000 2.319 43 H HA -0.050 4.506 4.556 -0.001 0.000 0.297 43 H C 1.656 176.996 175.328 0.018 0.000 1.097 43 H CA 2.108 58.161 56.048 0.008 0.000 1.285 43 H CB -0.217 29.581 29.762 0.060 0.000 1.368 43 H HN 0.370 nan 8.280 nan 0.000 0.495 44 L N -0.360 120.880 121.223 0.028 0.000 2.376 44 L HA -0.061 4.278 4.340 -0.000 0.000 0.219 44 L C 2.087 178.866 176.870 -0.150 0.000 1.133 44 L CA 0.244 55.069 54.840 -0.024 0.000 0.816 44 L CB -0.113 41.954 42.059 0.013 0.000 0.933 44 L HN 0.318 nan 8.230 nan 0.000 0.449 45 L N -0.085 120.993 121.223 -0.241 0.000 2.127 45 L HA -0.100 4.240 4.340 -0.000 0.000 0.203 45 L C 2.421 179.106 176.870 -0.309 0.000 1.080 45 L CA 1.677 56.317 54.840 -0.333 0.000 0.768 45 L CB -0.390 41.384 42.059 -0.474 0.000 0.924 45 L HN 0.029 nan 8.230 nan 0.000 0.444 46 K N -1.374 118.802 120.400 -0.372 0.000 2.025 46 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 46 K C -0.339 175.928 176.600 -0.554 0.000 1.049 46 K CA 1.158 57.156 56.287 -0.481 0.000 0.933 46 K CB -0.107 31.948 32.500 -0.742 0.000 0.714 46 K HN 0.230 nan 8.250 nan 0.000 0.438 47 Y N 0.388 120.577 120.300 -0.184 0.000 2.341 47 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 47 Y C -0.644 175.194 175.900 -0.103 0.000 1.014 47 Y CA -1.399 56.606 58.100 -0.158 0.000 1.111 47 Y CB 1.605 39.891 38.460 -0.290 0.000 1.194 47 Y HN -0.035 nan 8.280 nan 0.000 0.462 48 D N 1.186 121.646 120.400 0.100 0.000 2.890 48 D HA 0.173 4.812 4.640 -0.000 0.000 0.233 48 D C 0.288 176.617 176.300 0.049 0.000 1.306 48 D CA -0.184 53.845 54.000 0.047 0.000 0.929 48 D CB 2.076 42.889 40.800 0.022 0.000 1.512 48 D HN 0.592 nan 8.370 nan 0.000 0.568 49 T N 2.768 117.344 114.554 0.037 0.000 2.652 49 T HA -0.129 4.220 4.350 -0.000 0.000 0.267 49 T C 1.715 176.424 174.700 0.015 0.000 1.039 49 T CA 1.203 63.321 62.100 0.029 0.000 1.153 49 T CB 0.114 68.999 68.868 0.027 0.000 0.863 49 T HN 0.432 nan 8.240 nan 0.000 0.428 50 M N 0.120 119.721 119.600 0.002 0.000 2.615 50 M HA 0.227 4.707 4.480 -0.000 0.000 0.262 50 M C 1.816 178.111 176.300 -0.008 0.000 1.198 50 M CA 0.846 56.138 55.300 -0.013 0.000 1.165 50 M CB -0.406 32.172 32.600 -0.036 0.000 1.310 50 M HN 0.107 nan 8.290 nan 0.000 0.494 51 Q N 0.301 120.102 119.800 0.002 0.000 2.356 51 Q HA 0.358 4.698 4.340 -0.000 0.000 0.205 51 Q C 0.746 176.755 176.000 0.015 0.000 0.901 51 Q CA 0.518 56.325 55.803 0.007 0.000 0.938 51 Q CB 0.680 29.426 28.738 0.012 0.000 1.081 51 Q HN 0.559 nan 8.270 nan 0.000 0.517 52 G N 1.812 110.626 108.800 0.023 0.000 2.756 52 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.678 52 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.678 52 G C -0.845 174.079 174.900 0.040 0.000 1.349 52 G CA -0.830 44.287 45.100 0.028 0.000 0.847 52 G HN 0.219 nan 8.290 nan 0.000 0.548 53 R N -0.689 119.833 120.500 0.037 0.000 2.590 53 R HA 0.332 4.672 4.340 -0.000 0.000 0.274 53 R C 0.339 176.649 176.300 0.017 0.000 1.061 53 R CA -0.257 55.852 56.100 0.015 0.000 1.081 53 R CB 0.474 30.780 30.300 0.010 0.000 0.984 53 R HN 0.463 nan 8.270 nan 0.000 0.448 54 F N 1.942 121.808 119.950 -0.140 0.000 2.495 54 F HA -0.069 4.458 4.527 -0.001 0.000 0.365 54 F C 1.794 177.547 175.800 -0.078 0.000 1.090 54 F CA 0.542 58.488 58.000 -0.091 0.000 1.235 54 F CB 1.128 40.069 39.000 -0.098 0.000 1.119 54 F HN 0.640 nan 8.300 nan 0.000 0.562 55 T N 3.563 117.705 114.554 -0.687 0.000 2.701 55 T HA 0.066 4.416 4.350 -0.000 0.000 0.263 55 T C 1.231 175.703 174.700 -0.381 0.000 1.040 55 T CA 1.107 62.931 62.100 -0.461 0.000 1.147 55 T CB -0.940 67.671 68.868 -0.427 0.000 0.865 55 T HN 0.721 nan 8.240 nan 0.000 0.426 56 G N 0.291 108.711 108.800 -0.635 0.000 2.583 56 G HA2 0.333 4.292 3.960 -0.000 0.000 0.275 56 G HA3 0.333 4.292 3.960 -0.000 0.000 0.275 56 G C -0.601 174.434 174.900 0.225 0.000 1.342 56 G CA -0.580 44.479 45.100 -0.068 0.000 1.030 56 G HN 0.570 nan 8.290 nan 0.000 0.520 57 E N -1.331 119.004 120.200 0.226 0.000 2.216 57 E HA 0.439 4.789 4.350 -0.000 0.000 0.279 57 E C -1.031 175.685 176.600 0.193 0.000 0.997 57 E CA -0.395 56.107 56.400 0.170 0.000 0.817 57 E CB 1.581 31.343 29.700 0.104 0.000 1.096 57 E HN 0.074 nan 8.360 nan 0.000 0.393 58 V N 4.265 124.247 119.914 0.114 0.000 2.483 58 V HA 0.343 4.462 4.120 -0.000 0.000 0.297 58 V C -0.415 175.709 176.094 0.051 0.000 1.027 58 V CA -0.675 61.660 62.300 0.059 0.000 0.855 58 V CB 1.658 33.432 31.823 -0.081 0.000 0.995 58 V HN 0.679 nan 8.190 nan 0.000 0.424 59 E N 3.417 123.669 120.200 0.088 0.000 2.256 59 E HA 0.570 4.919 4.350 -0.000 0.000 0.268 59 E C -1.508 175.157 176.600 0.108 0.000 0.877 59 E CA -0.614 55.833 56.400 0.079 0.000 0.757 59 E CB 2.499 32.242 29.700 0.071 0.000 1.183 59 E HN 0.460 nan 8.360 nan 0.000 0.418 60 V N 4.848 124.811 119.914 0.082 0.000 2.508 60 V HA 0.180 4.299 4.120 -0.000 0.000 0.281 60 V C 0.685 176.818 176.094 0.065 0.000 1.041 60 V CA -0.090 62.265 62.300 0.093 0.000 1.016 60 V CB 0.564 32.421 31.823 0.056 0.000 0.984 60 V HN 0.530 nan 8.190 nan 0.000 0.478 61 V N 1.885 121.835 119.914 0.059 0.000 3.221 61 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 61 V C 0.780 176.871 176.094 -0.004 0.000 1.263 61 V CA -0.197 62.113 62.300 0.017 0.000 1.048 61 V CB 1.695 33.518 31.823 0.000 0.000 1.203 61 V HN 0.599 nan 8.190 nan 0.000 0.476 62 D N 0.407 120.792 120.400 -0.024 0.000 2.162 62 D HA 0.089 4.729 4.640 -0.000 0.000 0.205 62 D C 2.004 178.253 176.300 -0.084 0.000 0.964 62 D CA 1.811 55.786 54.000 -0.042 0.000 0.847 62 D CB -0.417 40.363 40.800 -0.034 0.000 0.988 62 D HN 0.860 nan 8.370 nan 0.000 0.480 63 G N -0.756 107.985 108.800 -0.098 0.000 2.545 63 G HA2 0.035 3.994 3.960 -0.000 0.000 0.222 63 G HA3 0.035 3.994 3.960 -0.000 0.000 0.222 63 G C 1.040 175.796 174.900 -0.239 0.000 1.126 63 G CA 1.599 46.601 45.100 -0.164 0.000 0.754 63 G HN 0.686 nan 8.290 nan 0.000 0.583 64 G N -1.081 107.618 108.800 -0.169 0.000 2.070 64 G HA2 0.421 4.381 3.960 -0.000 0.000 0.076 64 G HA3 0.421 4.381 3.960 -0.000 0.000 0.076 64 G C -0.476 174.443 174.900 0.031 0.000 0.735 64 G CA -0.005 45.006 45.100 -0.149 0.000 1.158 64 G HN 0.989 nan 8.290 nan 0.000 0.393 65 F N -0.665 119.211 119.950 -0.123 0.000 2.685 65 F HA 0.928 5.455 4.527 0.000 0.000 0.315 65 F C -0.677 175.089 175.800 -0.057 0.000 1.126 65 F CA -1.467 56.478 58.000 -0.092 0.000 0.950 65 F CB 1.754 40.682 39.000 -0.121 0.000 1.360 65 F HN 0.481 nan 8.300 nan 0.000 0.469 66 R N 1.183 121.785 120.500 0.171 0.000 2.437 66 R HA 0.800 5.140 4.340 -0.000 0.000 0.310 66 R C -2.130 174.283 176.300 0.187 0.000 0.955 66 R CA -0.747 55.416 56.100 0.105 0.000 0.851 66 R CB 1.955 32.298 30.300 0.071 0.000 1.161 66 R HN 0.721 nan 8.270 nan 0.000 0.446 67 V N 4.973 125.006 119.914 0.197 0.000 2.407 67 V HA 0.241 4.361 4.120 -0.000 0.000 0.291 67 V C -0.141 176.084 176.094 0.218 0.000 1.018 67 V CA -0.985 61.469 62.300 0.257 0.000 0.842 67 V CB 1.348 33.402 31.823 0.385 0.000 0.996 67 V HN 1.039 nan 8.190 nan 0.000 0.426 68 N N 4.185 123.010 118.700 0.208 0.000 2.699 68 N HA -0.249 4.491 4.740 -0.000 0.000 0.256 68 N C 1.252 176.821 175.510 0.097 0.000 0.993 68 N CA 0.801 53.937 53.050 0.144 0.000 0.759 68 N CB -0.723 37.852 38.487 0.147 0.000 0.906 68 N HN 1.395 nan 8.380 nan 0.000 0.541 69 G N -1.180 107.671 108.800 0.085 0.000 2.347 69 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.247 69 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.247 69 G C 0.185 175.112 174.900 0.045 0.000 1.037 69 G CA 0.551 45.685 45.100 0.055 0.000 0.622 69 G HN 0.356 nan 8.290 nan 0.000 0.521 70 K N 1.755 122.189 120.400 0.057 0.000 2.297 70 K HA 0.277 4.597 4.320 -0.000 0.000 0.286 70 K C 0.364 176.972 176.600 0.014 0.000 1.053 70 K CA -0.300 56.007 56.287 0.034 0.000 0.940 70 K CB 1.141 33.664 32.500 0.038 0.000 1.019 70 K HN 0.561 nan 8.250 nan 0.000 0.475 71 E N 2.292 122.479 120.200 -0.023 0.000 2.354 71 E HA 0.144 4.494 4.350 -0.000 0.000 0.269 71 E C -1.074 175.440 176.600 -0.143 0.000 1.036 71 E CA -0.413 55.940 56.400 -0.079 0.000 0.876 71 E CB 0.958 30.618 29.700 -0.067 0.000 1.009 71 E HN 0.110 nan 8.360 nan 0.000 0.416 72 V N 5.722 125.447 119.914 -0.315 0.000 2.482 72 V HA 0.211 4.331 4.120 -0.000 0.000 0.295 72 V C -0.224 175.559 176.094 -0.518 0.000 1.026 72 V CA -1.013 61.015 62.300 -0.454 0.000 0.856 72 V CB 1.567 32.916 31.823 -0.790 0.000 1.001 72 V HN 0.592 nan 8.190 nan 0.000 0.424 73 K N 2.901 123.131 120.400 -0.283 0.000 2.326 73 K HA 0.490 4.810 4.320 -0.000 0.000 0.275 73 K C 0.316 176.690 176.600 -0.378 0.000 1.018 73 K CA 0.045 56.156 56.287 -0.294 0.000 0.962 73 K CB 1.559 34.024 32.500 -0.057 0.000 0.953 73 K HN 0.832 nan 8.250 nan 0.000 0.475 74 S N 2.076 117.418 115.700 -0.596 0.000 2.548 74 S HA 0.771 5.241 4.470 -0.000 0.000 0.286 74 S C -0.891 173.272 174.600 -0.728 0.000 1.098 74 S CA -0.836 57.107 58.200 -0.428 0.000 0.930 74 S CB 0.803 63.889 63.200 -0.189 0.000 1.070 74 S HN 0.383 nan 8.310 nan 0.000 0.480 75 F N 0.458 120.419 119.950 0.018 0.000 2.620 75 F HA 0.709 5.236 4.527 -0.000 0.000 0.320 75 F C 0.806 176.616 175.800 0.016 0.000 1.069 75 F CA -0.929 57.073 58.000 0.005 0.000 0.953 75 F CB 2.522 41.506 39.000 -0.026 0.000 1.322 75 F HN 0.595 nan 8.300 nan 0.000 0.479 76 S N 0.854 116.670 115.700 0.194 0.000 2.474 76 S HA 0.233 4.703 4.470 -0.000 0.000 0.224 76 S C -1.142 173.509 174.600 0.084 0.000 1.209 76 S CA -0.187 58.077 58.200 0.107 0.000 1.212 76 S CB -0.345 62.892 63.200 0.062 0.000 1.137 76 S HN 0.542 nan 8.310 nan 0.000 0.446 77 E N 1.756 122.006 120.200 0.083 0.000 2.220 77 E HA 0.494 4.844 4.350 -0.000 0.000 0.256 77 E C -2.291 174.323 176.600 0.024 0.000 0.881 77 E CA -2.043 54.371 56.400 0.023 0.000 0.766 77 E CB 1.399 31.075 29.700 -0.040 0.000 1.187 77 E HN 0.055 nan 8.360 nan 0.000 0.419 78 P HA 0.011 nan 4.420 nan 0.000 0.221 78 P C -0.405 176.932 177.300 0.063 0.000 1.150 78 P CA 0.658 63.774 63.100 0.027 0.000 0.800 78 P CB 0.268 31.955 31.700 -0.020 0.000 0.787 79 D N -0.655 119.759 120.400 0.024 0.000 2.373 79 D HA 0.358 4.998 4.640 -0.000 0.000 0.227 79 D C 1.114 177.393 176.300 -0.035 0.000 1.091 79 D CA -0.604 53.417 54.000 0.034 0.000 0.840 79 D CB 0.986 41.780 40.800 -0.010 0.000 1.060 79 D HN -0.135 nan 8.370 nan 0.000 0.502 80 A N 3.000 125.804 122.820 -0.026 0.000 1.972 80 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 80 A C 2.034 179.440 177.584 -0.297 0.000 1.169 80 A CA 1.810 53.682 52.037 -0.276 0.000 0.635 80 A CB -0.625 17.883 19.000 -0.820 0.000 0.810 80 A HN 0.630 nan 8.150 nan 0.000 0.446 81 S N -0.704 114.885 115.700 -0.185 0.000 2.474 81 S HA -0.061 4.409 4.470 -0.000 0.000 0.235 81 S C 1.464 175.949 174.600 -0.192 0.000 0.997 81 S CA 1.132 59.239 58.200 -0.154 0.000 0.949 81 S CB -0.093 63.061 63.200 -0.076 0.000 0.766 81 S HN 0.438 nan 8.310 nan 0.000 0.517 82 K N 0.793 121.058 120.400 -0.224 0.000 2.393 82 K HA 0.359 4.679 4.320 -0.000 0.000 0.193 82 K C 0.342 176.711 176.600 -0.385 0.000 1.026 82 K CA -0.087 56.059 56.287 -0.235 0.000 1.064 82 K CB -0.329 32.071 32.500 -0.166 0.000 0.833 82 K HN 0.446 nan 8.250 nan 0.000 0.521 83 L N 3.350 124.202 121.223 -0.618 0.000 2.426 83 L HA 0.065 4.404 4.340 -0.000 0.000 0.271 83 L C -1.657 174.643 176.870 -0.951 0.000 1.169 83 L CA -1.341 52.847 54.840 -1.087 0.000 0.836 83 L CB 0.298 41.224 42.059 -1.890 0.000 1.112 83 L HN -0.114 nan 8.230 nan 0.000 0.465 84 P HA -0.008 nan 4.420 nan 0.000 0.220 84 P C 0.483 177.762 177.300 -0.035 0.000 1.778 84 P CA 0.108 62.991 63.100 -0.361 0.000 0.912 84 P CB -0.238 31.281 31.700 -0.302 0.000 1.861 85 W N 0.877 122.094 121.300 -0.139 0.000 2.358 85 W HA -0.124 4.535 4.660 -0.001 0.000 0.303 85 W C 2.407 178.893 176.519 -0.056 0.000 1.208 85 W CA 0.277 57.569 57.345 -0.089 0.000 1.274 85 W CB -0.320 29.109 29.460 -0.053 0.000 1.138 85 W HN 0.114 nan 8.180 nan 0.000 0.515 86 K N 1.221 121.734 120.400 0.189 0.000 2.074 86 K HA -0.248 4.071 4.320 -0.000 0.000 0.209 86 K C 0.938 177.581 176.600 0.071 0.000 1.048 86 K CA 2.411 58.756 56.287 0.098 0.000 0.926 86 K CB -0.353 32.181 32.500 0.056 0.000 0.713 86 K HN 0.082 nan 8.250 nan 0.000 0.444 87 D N 0.162 120.600 120.400 0.063 0.000 2.317 87 D HA -0.042 4.598 4.640 -0.000 0.000 0.211 87 D C 1.083 177.424 176.300 0.067 0.000 0.966 87 D CA 0.735 54.765 54.000 0.050 0.000 0.876 87 D CB 0.215 41.036 40.800 0.035 0.000 0.927 87 D HN 0.256 nan 8.370 nan 0.000 0.519 88 L N -0.152 121.129 121.223 0.098 0.000 2.728 88 L HA 0.247 4.587 4.340 -0.000 0.000 0.238 88 L C -0.474 176.425 176.870 0.049 0.000 1.143 88 L CA -0.325 54.570 54.840 0.091 0.000 0.937 88 L CB -0.586 41.562 42.059 0.149 0.000 1.225 88 L HN -0.077 nan 8.230 nan 0.000 0.507 89 N N 1.247 119.974 118.700 0.044 0.000 2.686 89 N HA -0.185 4.555 4.740 -0.000 0.000 0.261 89 N C -0.339 175.158 175.510 -0.022 0.000 1.001 89 N CA 0.098 53.157 53.050 0.015 0.000 0.764 89 N CB -0.864 37.626 38.487 0.004 0.000 0.898 89 N HN 0.152 nan 8.380 nan 0.000 0.544 90 I N 0.760 121.306 120.570 -0.040 0.000 2.533 90 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 90 I C 1.383 177.423 176.117 -0.129 0.000 1.109 90 I CA 0.246 61.453 61.300 -0.156 0.000 1.412 90 I CB 0.699 38.480 38.000 -0.365 0.000 1.396 90 I HN 0.290 nan 8.210 nan 0.000 0.543 91 D N 5.231 125.552 120.400 -0.131 0.000 2.144 91 D HA 0.030 4.669 4.640 -0.000 0.000 0.207 91 D C 0.341 176.568 176.300 -0.121 0.000 0.970 91 D CA 1.357 55.298 54.000 -0.099 0.000 0.853 91 D CB 0.521 41.273 40.800 -0.081 0.000 1.007 91 D HN 0.249 nan 8.370 nan 0.000 0.469 92 V N 1.442 121.256 119.914 -0.166 0.000 2.623 92 V HA 0.237 4.357 4.120 -0.000 0.000 0.304 92 V C -0.190 175.741 176.094 -0.271 0.000 1.054 92 V CA -0.837 61.361 62.300 -0.170 0.000 0.882 92 V CB 2.790 34.549 31.823 -0.107 0.000 1.002 92 V HN -0.223 nan 8.190 nan 0.000 0.424 93 V N 5.806 125.525 119.914 -0.325 0.000 2.432 93 V HA 0.349 4.469 4.120 -0.000 0.000 0.275 93 V C 0.114 176.057 176.094 -0.252 0.000 1.043 93 V CA -0.351 61.687 62.300 -0.437 0.000 0.925 93 V CB 1.556 32.960 31.823 -0.697 0.000 0.985 93 V HN 0.624 nan 8.190 nan 0.000 0.466 94 L N 4.405 125.523 121.223 -0.175 0.000 2.261 94 L HA 0.370 4.710 4.340 -0.000 0.000 0.289 94 L C 0.248 177.106 176.870 -0.019 0.000 1.059 94 L CA -0.342 54.467 54.840 -0.053 0.000 0.816 94 L CB 1.136 43.199 42.059 0.008 0.000 1.191 94 L HN 0.644 nan 8.230 nan 0.000 0.431 95 E N 3.074 123.287 120.200 0.022 0.000 2.001 95 E HA 0.162 4.511 4.350 -0.000 0.000 0.279 95 E C -0.472 176.234 176.600 0.177 0.000 1.045 95 E CA -0.261 56.199 56.400 0.100 0.000 0.833 95 E CB 0.468 30.255 29.700 0.145 0.000 1.077 95 E HN 0.536 nan 8.360 nan 0.000 0.397 96 C N 3.054 122.475 119.300 0.202 0.000 3.115 96 C HA 0.134 4.594 4.460 -0.000 0.000 0.277 96 C C 1.755 176.882 174.990 0.230 0.000 1.460 96 C CA 0.308 59.448 59.018 0.203 0.000 1.789 96 C CB -1.092 26.761 27.740 0.188 0.000 2.674 96 C HN 0.824 nan 8.230 nan 0.000 0.582 97 T N -2.297 112.441 114.554 0.306 0.000 3.023 97 T HA 0.224 4.573 4.350 -0.000 0.000 0.266 97 T C 1.833 176.724 174.700 0.319 0.000 1.093 97 T CA 1.644 63.979 62.100 0.391 0.000 1.129 97 T CB -0.157 69.055 68.868 0.575 0.000 0.899 97 T HN 1.001 nan 8.240 nan 0.000 0.491 98 G N 0.557 109.466 108.800 0.182 0.000 2.179 98 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 98 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 98 G C 0.410 175.152 174.900 -0.263 0.000 0.977 98 G CA 0.260 45.312 45.100 -0.079 0.000 0.641 98 G HN 0.571 nan 8.290 nan 0.000 0.533 99 F N -0.689 119.351 119.950 0.151 0.000 2.682 99 F HA 0.484 5.011 4.527 -0.001 0.000 0.308 99 F C 1.011 176.689 175.800 -0.204 0.000 1.093 99 F CA -0.284 57.701 58.000 -0.024 0.000 1.244 99 F CB 0.560 39.505 39.000 -0.093 0.000 1.052 99 F HN 0.200 nan 8.300 nan 0.000 0.573 100 Y N -0.537 119.886 120.300 0.206 0.000 2.672 100 Y HA 0.132 4.682 4.550 -0.001 0.000 0.272 100 Y C 1.165 177.139 175.900 0.124 0.000 1.055 100 Y CA -0.682 57.515 58.100 0.162 0.000 1.151 100 Y CB 0.003 38.577 38.460 0.190 0.000 1.190 100 Y HN -0.082 nan 8.280 nan 0.000 0.574 101 T N -2.618 112.038 114.554 0.169 0.000 3.820 101 T HA 0.218 4.568 4.350 -0.000 0.000 0.224 101 T C -0.449 174.311 174.700 0.101 0.000 0.869 101 T CA -0.151 62.024 62.100 0.125 0.000 0.932 101 T CB -0.484 68.424 68.868 0.068 0.000 1.259 101 T HN 0.302 nan 8.240 nan 0.000 0.676 102 D N -0.404 120.071 120.400 0.125 0.000 2.947 102 D HA 0.257 4.897 4.640 -0.000 0.000 0.224 102 D C 0.850 177.219 176.300 0.115 0.000 1.230 102 D CA -0.869 53.190 54.000 0.097 0.000 0.871 102 D CB 1.812 42.656 40.800 0.073 0.000 1.671 102 D HN -0.028 nan 8.370 nan 0.000 0.507 103 K N 1.920 122.376 120.400 0.094 0.000 2.059 103 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 103 K C 0.537 177.196 176.600 0.098 0.000 1.050 103 K CA 1.845 58.189 56.287 0.094 0.000 0.927 103 K CB 0.040 32.584 32.500 0.073 0.000 0.714 103 K HN 0.482 nan 8.250 nan 0.000 0.447 104 D N 0.284 120.734 120.400 0.083 0.000 2.117 104 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 104 D C 1.833 178.191 176.300 0.096 0.000 0.982 104 D CA 1.047 55.092 54.000 0.076 0.000 0.828 104 D CB 0.036 40.869 40.800 0.055 0.000 0.967 104 D HN 0.211 nan 8.370 nan 0.000 0.464 105 K N 0.323 120.793 120.400 0.117 0.000 2.002 105 K HA -0.051 4.269 4.320 -0.000 0.000 0.209 105 K C 2.022 178.788 176.600 0.277 0.000 1.048 105 K CA 1.153 57.545 56.287 0.175 0.000 0.930 105 K CB -0.135 32.448 32.500 0.139 0.000 0.714 105 K HN 0.019 nan 8.250 nan 0.000 0.438 106 A N 0.879 123.861 122.820 0.270 0.000 2.131 106 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 106 A C 1.904 179.587 177.584 0.166 0.000 1.158 106 A CA 1.412 53.595 52.037 0.245 0.000 0.665 106 A CB -0.416 18.732 19.000 0.246 0.000 0.795 106 A HN 0.323 nan 8.150 nan 0.000 0.460 107 Q N -0.382 119.496 119.800 0.130 0.000 2.364 107 Q HA -0.022 4.317 4.340 -0.000 0.000 0.209 107 Q C 1.978 178.022 176.000 0.072 0.000 0.977 107 Q CA 1.326 57.188 55.803 0.099 0.000 0.885 107 Q CB -0.539 28.246 28.738 0.079 0.000 0.941 107 Q HN 0.649 nan 8.270 nan 0.000 0.464 108 A N -0.167 122.670 122.820 0.028 0.000 1.908 108 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 108 A C 1.684 179.236 177.584 -0.054 0.000 1.181 108 A CA 1.757 53.767 52.037 -0.044 0.000 0.627 108 A CB -0.902 18.051 19.000 -0.079 0.000 0.818 108 A HN 0.517 nan 8.150 nan 0.000 0.445 109 H N -0.287 118.829 119.070 0.076 0.000 2.422 109 H HA -0.102 4.454 4.556 -0.000 0.000 0.298 109 H C 2.081 177.524 175.328 0.192 0.000 1.098 109 H CA 1.626 57.786 56.048 0.187 0.000 1.315 109 H CB -0.240 29.633 29.762 0.185 0.000 1.382 109 H HN 0.403 nan 8.280 nan 0.000 0.523 110 I N 0.884 121.587 120.570 0.221 0.000 2.286 110 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 110 I C 2.073 178.257 176.117 0.111 0.000 1.104 110 I CA 0.837 62.226 61.300 0.148 0.000 1.397 110 I CB -0.879 37.183 38.000 0.104 0.000 1.072 110 I HN 0.250 nan 8.210 nan 0.000 0.417 111 E N 1.397 121.646 120.200 0.081 0.000 2.110 111 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 111 E C 2.268 178.890 176.600 0.037 0.000 0.988 111 E CA 1.294 57.721 56.400 0.045 0.000 0.804 111 E CB -0.135 29.577 29.700 0.021 0.000 0.745 111 E HN 0.470 nan 8.360 nan 0.000 0.458 112 A N 0.214 123.064 122.820 0.049 0.000 2.067 112 A HA 0.056 4.376 4.320 -0.000 0.000 0.219 112 A C 1.912 179.562 177.584 0.109 0.000 1.158 112 A CA 1.418 53.463 52.037 0.013 0.000 0.661 112 A CB -0.212 18.722 19.000 -0.110 0.000 0.801 112 A HN 0.405 nan 8.150 nan 0.000 0.452 113 G N -3.046 105.854 108.800 0.166 0.000 2.227 113 G HA2 0.248 4.208 3.960 -0.000 0.000 0.168 113 G HA3 0.248 4.208 3.960 -0.000 0.000 0.168 113 G C 0.370 175.362 174.900 0.152 0.000 1.006 113 G CA 0.090 45.277 45.100 0.146 0.000 0.684 113 G HN 1.387 nan 8.290 nan 0.000 0.489 114 A N 0.277 123.219 122.820 0.203 0.000 2.425 114 A HA 0.685 5.005 4.320 -0.000 0.000 0.242 114 A C 1.196 178.803 177.584 0.038 0.000 1.077 114 A CA 1.040 53.113 52.037 0.059 0.000 0.781 114 A CB 0.388 19.373 19.000 -0.025 0.000 1.020 114 A HN 0.328 nan 8.150 nan 0.000 0.494 115 K N 0.055 120.448 120.400 -0.011 0.000 2.284 115 K HA 0.099 4.419 4.320 -0.000 0.000 0.198 115 K C -0.052 176.548 176.600 -0.000 0.000 1.048 115 K CA 0.944 57.230 56.287 -0.001 0.000 0.987 115 K CB 0.163 32.654 32.500 -0.015 0.000 0.800 115 K HN 0.638 nan 8.250 nan 0.000 0.486 116 K N 0.375 120.763 120.400 -0.019 0.000 2.556 116 K HA 0.410 4.730 4.320 -0.000 0.000 0.274 116 K C -1.584 175.000 176.600 -0.028 0.000 0.966 116 K CA -0.747 55.534 56.287 -0.009 0.000 0.865 116 K CB 3.040 35.532 32.500 -0.013 0.000 1.444 116 K HN -0.281 nan 8.250 nan 0.000 0.433 117 V N 2.186 122.104 119.914 0.007 0.000 2.638 117 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 117 V C -1.368 174.743 176.094 0.028 0.000 1.052 117 V CA -0.891 61.411 62.300 0.002 0.000 0.885 117 V CB 1.703 33.576 31.823 0.083 0.000 0.999 117 V HN 0.548 nan 8.190 nan 0.000 0.424 118 L N 6.414 127.645 121.223 0.012 0.000 2.316 118 L HA 0.647 4.987 4.340 -0.000 0.000 0.280 118 L C -0.527 176.388 176.870 0.075 0.000 1.006 118 L CA 0.071 54.938 54.840 0.045 0.000 0.836 118 L CB 1.111 43.186 42.059 0.027 0.000 1.221 118 L HN 0.555 nan 8.230 nan 0.000 0.418 119 I N 3.797 124.434 120.570 0.111 0.000 2.371 119 I HA 0.208 4.377 4.170 -0.000 0.000 0.290 119 I C 0.847 177.074 176.117 0.182 0.000 1.028 119 I CA -0.213 61.175 61.300 0.147 0.000 1.345 119 I CB 1.507 39.600 38.000 0.155 0.000 1.407 119 I HN 0.782 nan 8.210 nan 0.000 0.501 120 S N 5.282 121.109 115.700 0.211 0.000 3.122 120 S HA 0.637 5.107 4.470 -0.000 0.000 0.249 120 S C 0.048 174.807 174.600 0.264 0.000 1.334 120 S CA -0.281 58.117 58.200 0.329 0.000 1.251 120 S CB -0.374 63.020 63.200 0.325 0.000 1.034 120 S HN 0.788 nan 8.310 nan 0.000 0.478 121 A N 0.858 123.806 122.820 0.213 0.000 2.569 121 A HA 0.680 5.000 4.320 -0.000 0.000 0.292 121 A C -3.343 174.305 177.584 0.106 0.000 1.032 121 A CA -1.439 50.653 52.037 0.092 0.000 0.669 121 A CB -0.012 19.010 19.000 0.036 0.000 1.290 121 A HN 0.292 nan 8.150 nan 0.000 0.422 122 P HA 0.380 nan 4.420 nan 0.000 0.265 122 P C -0.401 176.936 177.300 0.061 0.000 1.187 122 P CA 0.686 63.823 63.100 0.062 0.000 0.766 122 P CB 0.709 32.431 31.700 0.036 0.000 0.820 123 A N 1.911 124.770 122.820 0.067 0.000 2.455 123 A HA 0.636 4.956 4.320 -0.000 0.000 0.300 123 A C -0.026 177.593 177.584 0.058 0.000 1.040 123 A CA -0.471 51.608 52.037 0.070 0.000 0.697 123 A CB 0.785 19.841 19.000 0.093 0.000 1.265 123 A HN 0.524 nan 8.150 nan 0.000 0.407 124 T N -0.002 114.583 114.554 0.052 0.000 2.860 124 T HA 0.688 5.038 4.350 -0.000 0.000 0.299 124 T C 0.792 175.521 174.700 0.048 0.000 1.045 124 T CA 0.461 62.587 62.100 0.043 0.000 1.071 124 T CB 1.128 70.017 68.868 0.035 0.000 0.985 124 T HN 2.642 nan 8.240 nan 0.000 0.537 125 G N 0.829 109.653 108.800 0.041 0.000 2.466 125 G HA2 -0.015 3.944 3.960 -0.000 0.000 0.316 125 G HA3 -0.015 3.944 3.960 -0.000 0.000 0.316 125 G C -0.862 174.061 174.900 0.039 0.000 1.270 125 G CA -0.280 44.845 45.100 0.041 0.000 0.982 125 G HN 0.925 nan 8.290 nan 0.000 0.506 126 D N 0.743 121.166 120.400 0.039 0.000 2.713 126 D HA 0.482 5.121 4.640 -0.000 0.000 0.229 126 D C 0.254 176.578 176.300 0.040 0.000 1.136 126 D CA 0.048 54.069 54.000 0.035 0.000 1.010 126 D CB -0.723 40.096 40.800 0.032 0.000 1.084 126 D HN 0.869 nan 8.370 nan 0.000 0.495 127 L N -1.313 119.935 121.223 0.042 0.000 2.409 127 L HA 0.650 4.990 4.340 -0.000 0.000 0.255 127 L C -0.411 176.486 176.870 0.045 0.000 1.027 127 L CA -1.230 53.638 54.840 0.048 0.000 0.834 127 L CB 0.840 42.935 42.059 0.059 0.000 1.426 127 L HN -0.299 nan 8.230 nan 0.000 0.411 128 K N -0.152 120.277 120.400 0.048 0.000 2.144 128 K HA 0.702 5.021 4.320 -0.000 0.000 0.270 128 K C -0.703 175.930 176.600 0.055 0.000 1.005 128 K CA -0.351 55.964 56.287 0.046 0.000 0.932 128 K CB 1.144 33.671 32.500 0.046 0.000 1.021 128 K HN 0.732 nan 8.250 nan 0.000 0.462 129 T N 3.339 117.923 114.554 0.049 0.000 2.791 129 T HA 0.404 4.753 4.350 -0.000 0.000 0.288 129 T C -0.552 174.181 174.700 0.055 0.000 0.999 129 T CA -0.672 61.464 62.100 0.059 0.000 0.952 129 T CB 0.419 69.319 68.868 0.053 0.000 0.938 129 T HN 0.250 nan 8.240 nan 0.000 0.444 130 I N 3.887 124.501 120.570 0.074 0.000 2.378 130 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 130 I C -0.192 175.974 176.117 0.082 0.000 0.992 130 I CA -0.995 60.348 61.300 0.073 0.000 1.154 130 I CB 1.584 39.645 38.000 0.102 0.000 1.315 130 I HN 0.293 nan 8.210 nan 0.000 0.448 131 V N 6.928 126.879 119.914 0.062 0.000 2.357 131 V HA 0.278 4.397 4.120 -0.000 0.000 0.284 131 V C -0.037 176.119 176.094 0.102 0.000 1.018 131 V CA -0.772 61.575 62.300 0.079 0.000 0.841 131 V CB 1.491 33.339 31.823 0.041 0.000 0.991 131 V HN 0.484 nan 8.190 nan 0.000 0.437 132 F N 5.989 125.948 119.950 0.015 0.000 2.572 132 F HA 0.162 4.689 4.527 -0.000 0.000 0.370 132 F C 1.443 177.302 175.800 0.097 0.000 1.103 132 F CA 0.849 58.867 58.000 0.031 0.000 1.286 132 F CB 0.157 39.093 39.000 -0.107 0.000 1.105 132 F HN 0.743 nan 8.300 nan 0.000 0.583 133 N N 2.298 120.893 118.700 -0.174 0.000 2.909 133 N HA -0.215 4.524 4.740 -0.000 0.000 0.242 133 N C 0.708 176.177 175.510 -0.069 0.000 0.975 133 N CA 1.526 54.556 53.050 -0.034 0.000 0.921 133 N CB -1.109 37.480 38.487 0.169 0.000 1.112 133 N HN 0.725 nan 8.380 nan 0.000 0.581 134 T N -0.787 113.710 114.554 -0.095 0.000 3.058 134 T HA 0.099 4.449 4.350 -0.000 0.000 0.247 134 T C 1.085 175.674 174.700 -0.186 0.000 0.987 134 T CA 0.922 62.947 62.100 -0.126 0.000 1.062 134 T CB 0.249 69.062 68.868 -0.092 0.000 1.048 134 T HN 0.454 nan 8.240 nan 0.000 0.468 135 N N 1.006 119.588 118.700 -0.196 0.000 2.286 135 N HA -0.032 4.708 4.740 -0.000 0.000 0.245 135 N C 0.843 176.214 175.510 -0.231 0.000 1.363 135 N CA -0.186 52.736 53.050 -0.213 0.000 0.822 135 N CB -0.818 37.603 38.487 -0.109 0.000 1.345 135 N HN 0.536 nan 8.380 nan 0.000 0.494 136 H N 0.051 118.937 119.070 -0.307 0.000 2.518 136 H HA 0.052 4.608 4.556 -0.000 0.000 0.289 136 H C 0.391 175.567 175.328 -0.253 0.000 1.051 136 H CA 0.669 56.516 56.048 -0.335 0.000 1.280 136 H CB 0.111 29.455 29.762 -0.697 0.000 1.380 136 H HN 0.196 nan 8.280 nan 0.000 0.566 137 Q N 0.968 120.425 119.800 -0.572 0.000 2.436 137 Q HA -0.050 4.290 4.340 -0.000 0.000 0.209 137 Q C 1.451 177.407 176.000 -0.073 0.000 0.965 137 Q CA 0.415 56.045 55.803 -0.288 0.000 0.910 137 Q CB 0.063 28.593 28.738 -0.347 0.000 0.980 137 Q HN 0.718 nan 8.270 nan 0.000 0.491 138 E N 0.424 120.582 120.200 -0.070 0.000 2.338 138 E HA -0.009 4.340 4.350 -0.000 0.000 0.197 138 E C 0.074 176.700 176.600 0.043 0.000 1.007 138 E CA 0.070 56.462 56.400 -0.014 0.000 0.849 138 E CB 0.175 29.864 29.700 -0.019 0.000 0.774 138 E HN 0.279 nan 8.360 nan 0.000 0.506 139 L N 1.708 122.996 121.223 0.108 0.000 2.319 139 L HA 0.049 4.389 4.340 -0.000 0.000 0.280 139 L C 0.585 177.528 176.870 0.121 0.000 1.099 139 L CA -0.365 54.561 54.840 0.144 0.000 0.828 139 L CB 0.796 43.000 42.059 0.242 0.000 1.150 139 L HN 0.051 nan 8.230 nan 0.000 0.442 140 D N 0.162 120.600 120.400 0.064 0.000 2.398 140 D HA 0.133 4.773 4.640 -0.000 0.000 0.210 140 D C 1.226 177.530 176.300 0.006 0.000 1.094 140 D CA 0.437 54.456 54.000 0.033 0.000 0.839 140 D CB 0.763 41.577 40.800 0.023 0.000 0.963 140 D HN 0.666 nan 8.370 nan 0.000 0.506 141 G N 0.332 109.137 108.800 0.008 0.000 2.176 141 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.253 141 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.253 141 G C 1.136 176.033 174.900 -0.003 0.000 0.979 141 G CA 0.679 45.771 45.100 -0.014 0.000 0.641 141 G HN 0.742 nan 8.290 nan 0.000 0.530 142 S N -0.463 115.242 115.700 0.008 0.000 2.575 142 S HA 0.379 4.849 4.470 -0.000 0.000 0.215 142 S C 0.596 175.207 174.600 0.019 0.000 0.966 142 S CA 0.712 58.918 58.200 0.010 0.000 0.911 142 S CB 0.451 63.658 63.200 0.011 0.000 0.780 142 S HN 0.504 nan 8.310 nan 0.000 0.514 143 E N 1.361 121.576 120.200 0.026 0.000 2.392 143 E HA 0.291 4.641 4.350 -0.000 0.000 0.264 143 E C 0.883 177.502 176.600 0.032 0.000 1.024 143 E CA 0.308 56.729 56.400 0.034 0.000 0.903 143 E CB 0.837 30.565 29.700 0.045 0.000 0.963 143 E HN 0.217 nan 8.360 nan 0.000 0.432 144 T N 0.815 115.392 114.554 0.038 0.000 3.026 144 T HA 0.171 4.520 4.350 -0.000 0.000 0.245 144 T C -0.123 174.608 174.700 0.051 0.000 1.004 144 T CA 0.048 62.172 62.100 0.040 0.000 1.069 144 T CB 0.512 69.404 68.868 0.041 0.000 1.005 144 T HN 0.165 nan 8.240 nan 0.000 0.472 145 V N 2.638 122.588 119.914 0.060 0.000 2.577 145 V HA 0.698 4.818 4.120 -0.000 0.000 0.303 145 V C -0.862 175.275 176.094 0.072 0.000 1.042 145 V CA -0.871 61.473 62.300 0.073 0.000 0.872 145 V CB 1.775 33.651 31.823 0.088 0.000 0.998 145 V HN 0.137 nan 8.190 nan 0.000 0.423 146 V N 2.496 122.456 119.914 0.076 0.000 2.876 146 V HA 0.660 4.780 4.120 -0.000 0.000 0.312 146 V C -0.053 176.095 176.094 0.091 0.000 1.085 146 V CA -0.585 61.762 62.300 0.079 0.000 0.945 146 V CB 2.300 34.171 31.823 0.079 0.000 1.017 146 V HN 0.848 nan 8.190 nan 0.000 0.428 147 S N 1.570 117.326 115.700 0.094 0.000 2.489 147 S HA 0.581 5.051 4.470 -0.000 0.000 0.291 147 S C 0.928 175.601 174.600 0.120 0.000 1.151 147 S CA 0.175 58.442 58.200 0.112 0.000 1.082 147 S CB 1.418 64.681 63.200 0.105 0.000 1.019 147 S HN 1.150 nan 8.310 nan 0.000 0.492 148 G N 2.498 111.390 108.800 0.154 0.000 3.314 148 G HA2 0.508 4.468 3.960 -0.000 0.000 0.238 148 G HA3 0.508 4.468 3.960 -0.000 0.000 0.238 148 G C 0.778 175.828 174.900 0.250 0.000 1.184 148 G CA 0.389 45.575 45.100 0.143 0.000 0.806 148 G HN 1.573 nan 8.290 nan 0.000 0.536 149 A N -0.397 122.560 122.820 0.227 0.000 6.088 149 A HA 0.071 4.391 4.320 -0.000 0.000 0.261 149 A C 0.901 178.648 177.584 0.271 0.000 2.138 149 A CA 0.876 53.039 52.037 0.211 0.000 0.708 149 A CB -1.621 17.477 19.000 0.163 0.000 1.068 149 A HN 1.988 nan 8.150 nan 0.000 0.364 150 S N -1.945 113.848 115.700 0.155 0.000 2.739 150 S HA 0.754 5.223 4.470 -0.000 0.000 0.306 150 S C 0.995 175.603 174.600 0.013 0.000 1.115 150 S CA 0.397 58.566 58.200 -0.052 0.000 0.985 150 S CB 1.719 64.886 63.200 -0.055 0.000 1.133 150 S HN 1.639 nan 8.310 nan 0.000 0.541 151 S N 0.798 116.404 115.700 -0.157 0.000 2.355 151 S HA -0.071 4.399 4.470 -0.000 0.000 0.222 151 S C 1.878 176.438 174.600 -0.067 0.000 1.031 151 S CA 1.813 60.080 58.200 0.113 0.000 0.993 151 S CB -0.932 62.404 63.200 0.227 0.000 0.859 151 S HN 0.852 nan 8.310 nan 0.000 0.453 152 T N 2.116 116.605 114.554 -0.108 0.000 2.746 152 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 152 T C 2.050 176.605 174.700 -0.242 0.000 1.039 152 T CA 1.759 63.670 62.100 -0.314 0.000 1.142 152 T CB -0.849 67.969 68.868 -0.083 0.000 0.866 152 T HN 0.431 nan 8.240 nan 0.000 0.444 153 T N 2.594 117.092 114.554 -0.093 0.000 2.720 153 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 153 T C 1.953 176.622 174.700 -0.051 0.000 1.037 153 T CA 1.041 63.111 62.100 -0.049 0.000 1.144 153 T CB -0.400 68.476 68.868 0.014 0.000 0.864 153 T HN 0.426 nan 8.240 nan 0.000 0.444 154 N N 1.123 119.821 118.700 -0.005 0.000 2.309 154 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 154 N C 2.164 177.639 175.510 -0.059 0.000 1.018 154 N CA 1.460 54.523 53.050 0.021 0.000 0.876 154 N CB -0.145 38.426 38.487 0.141 0.000 0.972 154 N HN 0.532 nan 8.380 nan 0.000 0.434 155 S N 0.251 115.813 115.700 -0.231 0.000 2.461 155 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 155 S C 1.832 176.337 174.600 -0.157 0.000 1.005 155 S CA 0.229 58.275 58.200 -0.256 0.000 0.942 155 S CB -0.015 62.723 63.200 -0.770 0.000 0.776 155 S HN 0.205 nan 8.310 nan 0.000 0.514 156 L N 1.259 122.382 121.223 -0.168 0.000 2.269 156 L HA 0.549 4.889 4.340 -0.000 0.000 0.200 156 L C 2.571 179.368 176.870 -0.123 0.000 1.069 156 L CA 1.187 55.957 54.840 -0.117 0.000 0.804 156 L CB -1.065 40.932 42.059 -0.104 0.000 0.987 156 L HN 0.212 nan 8.230 nan 0.000 0.468 157 A N 1.439 124.187 122.820 -0.120 0.000 1.896 157 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 157 A C -0.089 177.375 177.584 -0.200 0.000 1.206 157 A CA 2.503 54.466 52.037 -0.122 0.000 0.647 157 A CB -2.406 16.542 19.000 -0.087 0.000 0.828 157 A HN 0.528 nan 8.150 nan 0.000 0.455 158 P HA -0.056 nan 4.420 nan 0.000 0.221 158 P C 1.547 178.446 177.300 -0.668 0.000 1.150 158 P CA 1.387 64.124 63.100 -0.606 0.000 0.800 158 P CB -0.208 30.870 31.700 -1.038 0.000 0.787 159 V N 0.932 120.573 119.914 -0.454 0.000 2.323 159 V HA -0.153 3.967 4.120 -0.000 0.000 0.244 159 V C 2.858 178.925 176.094 -0.045 0.000 1.041 159 V CA 2.100 64.326 62.300 -0.123 0.000 1.025 159 V CB -1.708 30.166 31.823 0.086 0.000 0.656 159 V HN 0.085 nan 8.190 nan 0.000 0.451 160 A N 0.127 122.909 122.820 -0.062 0.000 1.933 160 A HA -0.271 4.048 4.320 -0.000 0.000 0.218 160 A C 2.293 179.857 177.584 -0.033 0.000 1.175 160 A CA 2.267 54.288 52.037 -0.027 0.000 0.628 160 A CB -0.487 18.493 19.000 -0.034 0.000 0.814 160 A HN 0.538 nan 8.150 nan 0.000 0.444 161 K N -0.384 119.969 120.400 -0.078 0.000 2.057 161 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 161 K C 1.732 178.302 176.600 -0.050 0.000 1.049 161 K CA 1.687 57.931 56.287 -0.073 0.000 0.931 161 K CB -0.300 32.137 32.500 -0.105 0.000 0.714 161 K HN 0.190 nan 8.250 nan 0.000 0.440 162 V N 1.397 121.285 119.914 -0.043 0.000 2.358 162 V HA -0.236 3.883 4.120 -0.000 0.000 0.246 162 V C 2.274 178.395 176.094 0.045 0.000 1.047 162 V CA 1.643 63.938 62.300 -0.008 0.000 1.035 162 V CB -0.363 31.480 31.823 0.034 0.000 0.658 162 V HN 0.323 nan 8.190 nan 0.000 0.452 163 L N 0.255 121.553 121.223 0.124 0.000 2.017 163 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 163 L C 2.453 179.430 176.870 0.178 0.000 1.073 163 L CA 2.222 57.223 54.840 0.268 0.000 0.745 163 L CB -0.742 41.428 42.059 0.186 0.000 0.894 163 L HN 0.440 nan 8.230 nan 0.000 0.432 164 N N -0.095 118.645 118.700 0.067 0.000 2.142 164 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 164 N C 1.477 176.979 175.510 -0.013 0.000 1.023 164 N CA 1.559 54.627 53.050 0.030 0.000 0.852 164 N CB -0.000 38.489 38.487 0.004 0.000 0.998 164 N HN 0.178 nan 8.380 nan 0.000 0.424 165 D N -0.018 120.351 120.400 -0.051 0.000 2.097 165 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 165 D C 0.979 177.177 176.300 -0.171 0.000 0.989 165 D CA 1.147 55.089 54.000 -0.096 0.000 0.827 165 D CB -0.350 40.391 40.800 -0.100 0.000 0.966 165 D HN 0.393 nan 8.370 nan 0.000 0.456 166 D N -1.402 118.820 120.400 -0.296 0.000 2.271 166 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 166 D C 1.164 176.971 176.300 -0.821 0.000 0.967 166 D CA 0.442 54.048 54.000 -0.656 0.000 0.867 166 D CB 0.062 40.249 40.800 -1.022 0.000 0.960 166 D HN 0.259 nan 8.370 nan 0.000 0.509 167 F N -0.442 119.502 119.950 -0.011 0.000 2.834 167 F HA 0.372 4.899 4.527 -0.000 0.000 0.332 167 F C 0.982 176.778 175.800 -0.006 0.000 1.056 167 F CA 0.024 58.020 58.000 -0.006 0.000 1.178 167 F CB 0.562 39.562 39.000 -0.001 0.000 1.037 167 F HN -0.115 nan 8.300 nan 0.000 0.580 168 G N 2.357 111.233 108.800 0.125 0.000 3.399 168 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.685 168 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.685 168 G C -1.147 173.805 174.900 0.088 0.000 0.952 168 G CA -0.754 44.390 45.100 0.074 0.000 0.793 168 G HN 0.265 nan 8.290 nan 0.000 0.492 169 L N 4.505 125.764 121.223 0.059 0.000 2.261 169 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 169 L C 1.245 178.132 176.870 0.029 0.000 1.059 169 L CA -0.206 54.664 54.840 0.049 0.000 0.816 169 L CB 1.396 43.478 42.059 0.039 0.000 1.191 169 L HN 0.460 nan 8.230 nan 0.000 0.431 170 V N 3.951 123.881 119.914 0.027 0.000 2.273 170 V HA 0.026 4.146 4.120 -0.000 0.000 0.242 170 V C 0.643 176.743 176.094 0.011 0.000 1.035 170 V CA 1.531 63.841 62.300 0.017 0.000 1.013 170 V CB -0.596 31.235 31.823 0.015 0.000 0.652 170 V HN 0.948 nan 8.190 nan 0.000 0.452 171 E N -1.397 118.809 120.200 0.010 0.000 2.396 171 E HA 0.564 4.914 4.350 -0.000 0.000 0.280 171 E C -0.741 175.861 176.600 0.004 0.000 1.065 171 E CA -0.377 56.026 56.400 0.005 0.000 0.831 171 E CB 1.720 31.421 29.700 0.002 0.000 1.272 171 E HN 0.255 nan 8.360 nan 0.000 0.443 172 G N 0.858 109.659 108.800 0.001 0.000 2.698 172 G HA2 0.569 4.528 3.960 -0.000 0.000 0.293 172 G HA3 0.569 4.528 3.960 -0.000 0.000 0.293 172 G C -1.661 173.236 174.900 -0.004 0.000 1.437 172 G CA -0.847 44.253 45.100 -0.001 0.000 0.852 172 G HN 0.367 nan 8.290 nan 0.000 0.499 173 L N 1.082 122.302 121.223 -0.006 0.000 2.381 173 L HA 0.696 5.036 4.340 -0.000 0.000 0.268 173 L C -0.202 176.662 176.870 -0.011 0.000 0.997 173 L CA -0.826 54.009 54.840 -0.008 0.000 0.818 173 L CB 2.469 44.523 42.059 -0.008 0.000 1.310 173 L HN 0.470 nan 8.230 nan 0.000 0.416 174 M N 1.698 121.291 119.600 -0.011 0.000 2.465 174 M HA 0.520 5.000 4.480 -0.000 0.000 0.316 174 M C -1.385 174.907 176.300 -0.013 0.000 1.121 174 M CA -0.165 55.126 55.300 -0.014 0.000 0.934 174 M CB 2.222 34.813 32.600 -0.014 0.000 1.692 174 M HN 0.506 nan 8.290 nan 0.000 0.444 175 T N 2.116 116.660 114.554 -0.017 0.000 2.879 175 T HA 0.326 4.675 4.350 -0.000 0.000 0.290 175 T C -0.903 173.793 174.700 -0.007 0.000 0.993 175 T CA -0.330 61.762 62.100 -0.012 0.000 0.975 175 T CB 1.588 70.444 68.868 -0.019 0.000 0.981 175 T HN 0.693 nan 8.240 nan 0.000 0.439 176 T N 3.744 118.307 114.554 0.016 0.000 2.749 176 T HA 0.593 4.943 4.350 -0.000 0.000 0.287 176 T C -0.320 174.401 174.700 0.035 0.000 0.970 176 T CA -0.580 61.550 62.100 0.051 0.000 0.980 176 T CB -0.191 68.743 68.868 0.111 0.000 0.924 176 T HN 0.369 nan 8.240 nan 0.000 0.456 177 I N 6.452 127.028 120.570 0.010 0.000 2.301 177 I HA 0.380 4.550 4.170 -0.000 0.000 0.292 177 I C 0.519 176.633 176.117 -0.005 0.000 1.046 177 I CA -0.312 60.985 61.300 -0.004 0.000 1.282 177 I CB 0.661 38.642 38.000 -0.031 0.000 1.409 177 I HN 0.464 nan 8.210 nan 0.000 0.484 178 N N 4.270 122.974 118.700 0.007 0.000 2.269 178 N HA 0.641 5.381 4.740 -0.000 0.000 0.304 178 N C -0.604 174.894 175.510 -0.019 0.000 1.072 178 N CA -0.472 52.570 53.050 -0.013 0.000 0.802 178 N CB 2.458 40.965 38.487 0.033 0.000 1.348 178 N HN 0.592 nan 8.380 nan 0.000 0.484 179 A N 1.910 124.683 122.820 -0.079 0.000 2.425 179 A HA 0.273 4.593 4.320 -0.000 0.000 0.242 179 A C -0.383 177.169 177.584 -0.052 0.000 1.077 179 A CA -0.180 51.789 52.037 -0.114 0.000 0.781 179 A CB -0.267 18.606 19.000 -0.212 0.000 1.020 179 A HN 0.646 nan 8.150 nan 0.000 0.494 180 Y N 0.196 120.493 120.300 -0.005 0.000 2.326 180 Y HA 0.557 5.106 4.550 -0.001 0.000 0.333 180 Y C 0.695 176.598 175.900 0.006 0.000 1.240 180 Y CA -0.244 57.858 58.100 0.003 0.000 1.365 180 Y CB 0.317 38.781 38.460 0.007 0.000 1.289 180 Y HN 0.755 nan 8.280 nan 0.000 0.548 181 T N -1.672 113.007 114.554 0.209 0.000 2.858 181 T HA 0.516 4.865 4.350 -0.000 0.000 0.285 181 T C 1.014 175.810 174.700 0.159 0.000 1.052 181 T CA -0.567 61.605 62.100 0.119 0.000 1.009 181 T CB 1.195 70.098 68.868 0.057 0.000 1.241 181 T HN 0.895 nan 8.240 nan 0.000 0.542 182 G N -0.033 108.831 108.800 0.108 0.000 2.559 182 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.216 182 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.216 182 G C 0.948 175.907 174.900 0.099 0.000 1.126 182 G CA 0.802 45.966 45.100 0.106 0.000 0.778 182 G HN 0.939 nan 8.290 nan 0.000 0.543 183 D N -0.191 120.270 120.400 0.102 0.000 2.342 183 D HA 0.040 4.679 4.640 -0.000 0.000 0.221 183 D C 0.489 176.910 176.300 0.202 0.000 1.101 183 D CA -0.149 53.925 54.000 0.124 0.000 0.837 183 D CB 0.069 40.928 40.800 0.098 0.000 0.938 183 D HN 0.289 nan 8.370 nan 0.000 0.508 184 Q N 0.157 120.049 119.800 0.152 0.000 2.205 184 Q HA 0.319 4.658 4.340 -0.000 0.000 0.249 184 Q C -0.425 175.633 176.000 0.097 0.000 0.948 184 Q CA -0.808 55.074 55.803 0.132 0.000 0.895 184 Q CB 1.155 29.948 28.738 0.091 0.000 1.249 184 Q HN 0.026 nan 8.270 nan 0.000 0.458 185 N N 0.077 118.822 118.700 0.076 0.000 2.509 185 N HA 0.129 4.869 4.740 -0.000 0.000 0.287 185 N C 0.386 175.882 175.510 -0.023 0.000 1.121 185 N CA -0.026 53.046 53.050 0.038 0.000 0.977 185 N CB 1.351 39.869 38.487 0.052 0.000 1.167 185 N HN 0.506 nan 8.380 nan 0.000 0.476 186 T N 0.660 115.199 114.554 -0.025 0.000 2.708 186 T HA -0.078 4.271 4.350 -0.000 0.000 0.266 186 T C 0.533 175.201 174.700 -0.054 0.000 1.037 186 T CA 1.365 63.433 62.100 -0.053 0.000 1.146 186 T CB 0.055 68.908 68.868 -0.025 0.000 0.865 186 T HN 0.405 nan 8.240 nan 0.000 0.435 187 Q N 1.111 120.894 119.800 -0.028 0.000 2.399 187 Q HA 0.297 4.636 4.340 -0.000 0.000 0.276 187 Q C -1.177 174.816 176.000 -0.011 0.000 1.098 187 Q CA -0.718 55.071 55.803 -0.023 0.000 0.827 187 Q CB 1.141 29.870 28.738 -0.015 0.000 1.386 187 Q HN 0.220 nan 8.270 nan 0.000 0.443 188 D N 1.401 121.794 120.400 -0.011 0.000 2.570 188 D HA 0.262 4.901 4.640 -0.000 0.000 0.243 188 D C -0.558 175.747 176.300 0.009 0.000 1.171 188 D CA 0.770 54.770 54.000 -0.001 0.000 0.879 188 D CB 0.295 41.092 40.800 -0.004 0.000 1.143 188 D HN 0.551 nan 8.370 nan 0.000 0.511 189 A N 3.695 126.528 122.820 0.022 0.000 2.610 189 A HA 0.608 4.927 4.320 -0.000 0.000 0.291 189 A C -2.800 174.813 177.584 0.048 0.000 1.086 189 A CA -1.391 50.663 52.037 0.028 0.000 0.677 189 A CB 1.133 20.147 19.000 0.023 0.000 1.278 189 A HN 0.222 nan 8.150 nan 0.000 0.414 190 P HA 0.095 nan 4.420 nan 0.000 0.265 190 P C -0.825 176.529 177.300 0.090 0.000 1.187 190 P CA 0.538 63.673 63.100 0.059 0.000 0.766 190 P CB 0.151 31.872 31.700 0.035 0.000 0.820 191 H N 3.436 122.513 119.070 0.011 0.000 2.457 191 H HA 0.248 4.804 4.556 -0.001 0.000 0.335 191 H C 1.212 176.552 175.328 0.020 0.000 1.115 191 H CA -0.515 55.542 56.048 0.015 0.000 1.219 191 H CB 1.149 30.917 29.762 0.010 0.000 1.471 191 H HN 0.323 nan 8.280 nan 0.000 0.491 192 R N 2.563 122.855 120.500 -0.346 0.000 2.096 192 R HA -0.169 4.171 4.340 -0.000 0.000 0.240 192 R C 1.349 177.646 176.300 -0.005 0.000 1.139 192 R CA 1.884 57.891 56.100 -0.156 0.000 0.952 192 R CB 0.127 30.320 30.300 -0.180 0.000 0.854 192 R HN 0.519 nan 8.270 nan 0.000 0.436 193 K N -0.847 119.621 120.400 0.113 0.000 2.444 193 K HA 0.111 4.430 4.320 -0.000 0.000 0.193 193 K C 0.761 177.492 176.600 0.218 0.000 1.024 193 K CA 0.495 56.911 56.287 0.214 0.000 1.077 193 K CB 0.823 33.475 32.500 0.254 0.000 0.833 193 K HN 0.410 nan 8.250 nan 0.000 0.517 194 G N 2.076 111.030 108.800 0.256 0.000 2.143 194 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 194 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 194 G C -0.447 174.489 174.900 0.059 0.000 0.991 194 G CA 0.169 45.347 45.100 0.129 0.000 0.689 194 G HN 0.403 nan 8.290 nan 0.000 0.522 195 D N 0.538 120.933 120.400 -0.009 0.000 2.338 195 D HA 0.251 4.890 4.640 -0.000 0.000 0.255 195 D C 1.534 177.742 176.300 -0.153 0.000 1.237 195 D CA -0.220 53.681 54.000 -0.165 0.000 0.883 195 D CB 0.434 41.007 40.800 -0.379 0.000 1.087 195 D HN 0.364 nan 8.370 nan 0.000 0.485 196 K N 2.826 123.181 120.400 -0.074 0.000 2.439 196 K HA -0.035 4.284 4.320 -0.000 0.000 0.197 196 K C 1.552 178.118 176.600 -0.057 0.000 1.041 196 K CA 0.498 56.759 56.287 -0.043 0.000 0.970 196 K CB 0.696 33.183 32.500 -0.022 0.000 0.773 196 K HN 0.334 nan 8.250 nan 0.000 0.479 197 R N 0.149 120.595 120.500 -0.090 0.000 2.103 197 R HA 0.134 4.473 4.340 -0.000 0.000 0.212 197 R C 1.980 178.223 176.300 -0.096 0.000 1.107 197 R CA 0.178 56.232 56.100 -0.076 0.000 1.025 197 R CB 0.096 30.358 30.300 -0.062 0.000 0.929 197 R HN -0.005 nan 8.270 nan 0.000 0.456 198 R N 0.707 121.098 120.500 -0.182 0.000 2.341 198 R HA -0.015 4.325 4.340 -0.000 0.000 0.213 198 R C 1.806 178.058 176.300 -0.080 0.000 1.082 198 R CA 0.888 56.871 56.100 -0.196 0.000 1.017 198 R CB -0.081 29.972 30.300 -0.411 0.000 0.860 198 R HN 0.179 nan 8.270 nan 0.000 0.473 199 A N 0.891 123.672 122.820 -0.064 0.000 2.119 199 A HA -0.015 4.304 4.320 -0.000 0.000 0.217 199 A C 0.765 178.366 177.584 0.029 0.000 1.153 199 A CA 0.568 52.639 52.037 0.056 0.000 0.692 199 A CB 0.082 19.112 19.000 0.050 0.000 0.799 199 A HN 0.008 nan 8.150 nan 0.000 0.458 200 R N -0.557 119.940 120.500 -0.006 0.000 2.543 200 R HA 0.522 4.862 4.340 -0.000 0.000 0.268 200 R C 0.248 176.529 176.300 -0.032 0.000 1.067 200 R CA 0.038 56.128 56.100 -0.017 0.000 1.142 200 R CB 0.015 30.300 30.300 -0.024 0.000 1.110 200 R HN 0.192 nan 8.270 nan 0.000 0.549 201 A N 1.324 124.118 122.820 -0.043 0.000 2.540 201 A HA 0.186 4.506 4.320 -0.000 0.000 0.264 201 A C 1.336 178.849 177.584 -0.119 0.000 1.080 201 A CA 0.760 52.753 52.037 -0.073 0.000 0.776 201 A CB -0.210 18.752 19.000 -0.063 0.000 1.011 201 A HN 0.820 nan 8.150 nan 0.000 0.514 202 A N 3.112 125.818 122.820 -0.191 0.000 1.930 202 A HA 0.218 4.537 4.320 -0.000 0.000 0.217 202 A C 1.910 179.236 177.584 -0.431 0.000 1.175 202 A CA 1.722 53.578 52.037 -0.302 0.000 0.627 202 A CB -0.261 18.482 19.000 -0.428 0.000 0.815 202 A HN 1.764 nan 8.150 nan 0.000 0.443 203 A N -0.954 121.598 122.820 -0.447 0.000 2.462 203 A HA 0.389 4.709 4.320 -0.000 0.000 0.261 203 A C 0.638 178.152 177.584 -0.116 0.000 1.323 203 A CA 0.018 51.863 52.037 -0.320 0.000 0.913 203 A CB 0.068 18.885 19.000 -0.306 0.000 1.028 203 A HN 0.264 nan 8.150 nan 0.000 0.511 204 E N -0.159 119.983 120.200 -0.096 0.000 2.810 204 E HA 0.174 4.524 4.350 -0.000 0.000 0.214 204 E C -1.144 175.438 176.600 -0.030 0.000 0.980 204 E CA -0.001 56.370 56.400 -0.047 0.000 1.159 204 E CB 0.093 29.765 29.700 -0.047 0.000 1.047 204 E HN 0.680 nan 8.360 nan 0.000 0.484 205 N N 0.063 118.747 118.700 -0.027 0.000 2.504 205 N HA 0.382 5.122 4.740 -0.000 0.000 0.268 205 N C -1.096 174.416 175.510 0.003 0.000 1.184 205 N CA -0.532 52.509 53.050 -0.015 0.000 0.875 205 N CB 2.181 40.653 38.487 -0.025 0.000 1.630 205 N HN -0.134 nan 8.380 nan 0.000 0.486 206 I N 2.169 122.743 120.570 0.006 0.000 2.325 206 I HA 0.356 4.526 4.170 -0.000 0.000 0.291 206 I C -0.500 175.619 176.117 0.004 0.000 1.019 206 I CA -0.169 61.139 61.300 0.012 0.000 1.302 206 I CB 0.499 38.505 38.000 0.010 0.000 1.401 206 I HN 0.331 nan 8.210 nan 0.000 0.485 207 I N 8.753 129.327 120.570 0.007 0.000 2.420 207 I HA 0.319 4.489 4.170 -0.000 0.000 0.282 207 I C -2.383 173.732 176.117 -0.003 0.000 1.019 207 I CA -2.029 59.269 61.300 -0.002 0.000 1.130 207 I CB 1.508 39.505 38.000 -0.005 0.000 1.262 207 I HN 0.228 nan 8.210 nan 0.000 0.454 208 P HA 0.162 nan 4.420 nan 0.000 0.271 208 P C -0.832 176.459 177.300 -0.015 0.000 1.216 208 P CA -0.040 63.055 63.100 -0.009 0.000 0.776 208 P CB 0.649 32.343 31.700 -0.011 0.000 0.881 209 N N -0.323 118.371 118.700 -0.011 0.000 2.825 209 N HA 0.271 5.011 4.740 -0.000 0.000 0.253 209 N C -0.974 174.530 175.510 -0.010 0.000 1.426 209 N CA -0.491 52.548 53.050 -0.017 0.000 0.851 209 N CB 1.643 40.118 38.487 -0.019 0.000 1.470 209 N HN 0.369 nan 8.380 nan 0.000 0.517 210 S N -0.489 115.203 115.700 -0.013 0.000 2.632 210 S HA 0.423 4.893 4.470 -0.000 0.000 0.267 210 S C -0.013 174.585 174.600 -0.003 0.000 1.276 210 S CA -0.287 57.908 58.200 -0.008 0.000 0.998 210 S CB 1.758 64.952 63.200 -0.011 0.000 0.953 210 S HN 0.472 nan 8.310 nan 0.000 0.547 211 T N -0.109 114.445 114.554 -0.001 0.000 2.876 211 T HA 0.588 4.938 4.350 -0.000 0.000 0.289 211 T C 1.266 175.965 174.700 -0.002 0.000 1.014 211 T CA -0.098 62.003 62.100 0.002 0.000 0.986 211 T CB 0.972 69.844 68.868 0.008 0.000 1.021 211 T HN 0.766 nan 8.240 nan 0.000 0.458 212 G N 2.320 111.118 108.800 -0.003 0.000 2.414 212 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.215 212 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.215 212 G C 1.847 176.745 174.900 -0.003 0.000 1.188 212 G CA 1.092 46.191 45.100 -0.003 0.000 0.783 212 G HN 1.045 nan 8.290 nan 0.000 0.537 213 A N 1.566 124.381 122.820 -0.008 0.000 1.923 213 A HA -0.114 4.206 4.320 -0.000 0.000 0.222 213 A C 2.853 180.429 177.584 -0.014 0.000 1.258 213 A CA 3.281 55.308 52.037 -0.016 0.000 0.670 213 A CB -1.264 17.716 19.000 -0.032 0.000 0.834 213 A HN 1.308 nan 8.150 nan 0.000 0.470 214 A N -1.923 120.890 122.820 -0.011 0.000 1.969 214 A HA -0.299 4.020 4.320 -0.000 0.000 0.223 214 A C 1.950 179.530 177.584 -0.007 0.000 1.218 214 A CA 2.627 54.658 52.037 -0.009 0.000 0.667 214 A CB -0.284 18.712 19.000 -0.006 0.000 0.826 214 A HN 0.483 nan 8.150 nan 0.000 0.472 215 K N -3.116 117.281 120.400 -0.004 0.000 2.562 215 K HA 0.403 4.723 4.320 -0.000 0.000 0.218 215 K C 1.736 178.338 176.600 0.002 0.000 1.374 215 K CA 0.711 56.997 56.287 -0.001 0.000 0.996 215 K CB -0.370 32.131 32.500 0.000 0.000 1.127 215 K HN 0.375 nan 8.250 nan 0.000 0.603 216 A N 1.545 124.368 122.820 0.005 0.000 2.024 216 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 216 A C 2.056 179.643 177.584 0.005 0.000 1.164 216 A CA 1.292 53.336 52.037 0.011 0.000 0.643 216 A CB -0.449 18.562 19.000 0.018 0.000 0.806 216 A HN 0.182 nan 8.150 nan 0.000 0.451 217 I N 0.280 120.847 120.570 -0.004 0.000 2.264 217 I HA -0.167 4.002 4.170 -0.000 0.000 0.248 217 I C 2.320 178.431 176.117 -0.011 0.000 1.111 217 I CA 1.479 62.772 61.300 -0.012 0.000 1.382 217 I CB -0.692 37.296 38.000 -0.020 0.000 1.060 217 I HN 0.238 nan 8.210 nan 0.000 0.418 218 G N -0.309 108.487 108.800 -0.007 0.000 2.448 218 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.219 218 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.219 218 G C 1.767 176.665 174.900 -0.005 0.000 1.127 218 G CA 0.598 45.694 45.100 -0.006 0.000 0.766 218 G HN 0.384 nan 8.290 nan 0.000 0.552 219 K N -0.304 120.096 120.400 0.000 0.000 2.296 219 K HA 0.131 4.451 4.320 -0.000 0.000 0.200 219 K C 2.271 178.871 176.600 -0.001 0.000 1.048 219 K CA 0.332 56.622 56.287 0.004 0.000 0.966 219 K CB 0.230 32.739 32.500 0.014 0.000 0.754 219 K HN 0.250 nan 8.250 nan 0.000 0.466 220 V N 0.937 120.847 119.914 -0.006 0.000 2.685 220 V HA 0.037 4.157 4.120 -0.000 0.000 0.244 220 V C 0.967 177.042 176.094 -0.032 0.000 1.054 220 V CA 0.854 63.144 62.300 -0.016 0.000 1.076 220 V CB 0.160 31.975 31.823 -0.014 0.000 0.725 220 V HN 0.152 nan 8.190 nan 0.000 0.467 221 I N 0.790 121.342 120.570 -0.030 0.000 2.621 221 I HA 0.247 4.417 4.170 -0.000 0.000 0.276 221 I C -1.971 174.131 176.117 -0.026 0.000 1.118 221 I CA -1.503 59.775 61.300 -0.036 0.000 1.159 221 I CB 1.574 39.550 38.000 -0.041 0.000 1.357 221 I HN 0.097 nan 8.210 nan 0.000 0.513 222 P HA -0.233 nan 4.420 nan 0.000 0.216 222 P C 1.415 178.705 177.300 -0.016 0.000 1.150 222 P CA 1.287 64.377 63.100 -0.017 0.000 0.843 222 P CB 0.110 31.800 31.700 -0.017 0.000 0.787 223 E N 0.642 120.830 120.200 -0.019 0.000 2.472 223 E HA -0.131 4.219 4.350 -0.000 0.000 0.200 223 E C 1.357 177.950 176.600 -0.012 0.000 1.046 223 E CA 0.886 57.276 56.400 -0.016 0.000 0.871 223 E CB -0.837 28.851 29.700 -0.020 0.000 0.806 223 E HN 0.434 nan 8.360 nan 0.000 0.533 224 I N -1.652 118.910 120.570 -0.013 0.000 3.936 224 I HA 0.314 4.483 4.170 -0.000 0.000 0.330 224 I C -0.062 176.051 176.117 -0.008 0.000 1.509 224 I CA -0.829 60.466 61.300 -0.009 0.000 1.126 224 I CB 0.225 38.219 38.000 -0.009 0.000 1.115 224 I HN -0.331 nan 8.210 nan 0.000 0.424 225 D N 2.647 123.042 120.400 -0.008 0.000 2.533 225 D HA 0.200 4.839 4.640 -0.000 0.000 0.236 225 D C 1.578 177.876 176.300 -0.004 0.000 1.137 225 D CA 1.971 55.968 54.000 -0.006 0.000 0.867 225 D CB 0.799 41.596 40.800 -0.005 0.000 1.170 225 D HN 0.591 nan 8.370 nan 0.000 0.474 226 G N 3.727 112.525 108.800 -0.003 0.000 2.168 226 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.263 226 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.263 226 G C 1.067 175.966 174.900 -0.002 0.000 0.977 226 G CA 0.762 45.861 45.100 -0.002 0.000 0.659 226 G HN 0.602 nan 8.290 nan 0.000 0.533 227 K N -0.813 119.586 120.400 -0.002 0.000 2.367 227 K HA 0.433 4.753 4.320 -0.000 0.000 0.194 227 K C 0.774 177.373 176.600 -0.001 0.000 1.027 227 K CA 0.232 56.519 56.287 -0.001 0.000 1.075 227 K CB 0.350 32.850 32.500 0.001 0.000 0.845 227 K HN 0.401 nan 8.250 nan 0.000 0.529 228 L N 0.366 121.587 121.223 -0.003 0.000 2.370 228 L HA 0.439 4.779 4.340 -0.000 0.000 0.266 228 L C -0.865 176.002 176.870 -0.005 0.000 1.002 228 L CA -0.919 53.918 54.840 -0.005 0.000 0.818 228 L CB 1.861 43.915 42.059 -0.008 0.000 1.325 228 L HN -0.111 nan 8.230 nan 0.000 0.418 229 D N -0.162 120.234 120.400 -0.006 0.000 2.677 229 D HA 0.843 5.483 4.640 -0.000 0.000 0.298 229 D C -0.710 175.586 176.300 -0.007 0.000 1.250 229 D CA 0.324 54.320 54.000 -0.006 0.000 0.888 229 D CB 2.693 43.490 40.800 -0.005 0.000 1.397 229 D HN 0.769 nan 8.370 nan 0.000 0.461 230 G N -1.612 107.184 108.800 -0.006 0.000 2.359 230 G HA2 0.544 4.504 3.960 -0.000 0.000 0.293 230 G HA3 0.544 4.504 3.960 -0.000 0.000 0.293 230 G C -0.790 174.107 174.900 -0.004 0.000 1.300 230 G CA 0.020 45.116 45.100 -0.006 0.000 0.888 230 G HN 0.743 nan 8.290 nan 0.000 0.541 231 G N -1.490 107.309 108.800 -0.003 0.000 2.975 231 G HA2 1.012 4.971 3.960 -0.000 0.000 0.291 231 G HA3 1.012 4.971 3.960 -0.000 0.000 0.291 231 G C -0.538 174.366 174.900 0.006 0.000 1.334 231 G CA 0.454 45.554 45.100 -0.000 0.000 0.843 231 G HN 1.997 nan 8.290 nan 0.000 0.548 232 A N -0.737 122.088 122.820 0.009 0.000 2.337 232 A HA 0.796 5.115 4.320 -0.000 0.000 0.331 232 A C -0.899 176.692 177.584 0.012 0.000 1.137 232 A CA -0.553 51.495 52.037 0.018 0.000 0.807 232 A CB 1.740 20.755 19.000 0.026 0.000 1.250 232 A HN 0.348 nan 8.150 nan 0.000 0.468 233 Q N 1.785 121.594 119.800 0.015 0.000 2.339 233 Q HA 0.306 4.646 4.340 -0.000 0.000 0.268 233 Q C -0.946 175.070 176.000 0.026 0.000 1.027 233 Q CA -0.382 55.429 55.803 0.014 0.000 0.759 233 Q CB 1.687 30.430 28.738 0.008 0.000 1.244 233 Q HN 0.646 nan 8.270 nan 0.000 0.464 234 R N 1.398 121.918 120.500 0.033 0.000 2.234 234 R HA 0.431 4.770 4.340 -0.000 0.000 0.324 234 R C 0.301 176.645 176.300 0.074 0.000 1.054 234 R CA -0.284 55.851 56.100 0.058 0.000 0.912 234 R CB 0.770 31.110 30.300 0.067 0.000 1.030 234 R HN 0.439 nan 8.270 nan 0.000 0.455 235 V N 0.485 120.457 119.914 0.097 0.000 2.960 235 V HA 0.504 4.624 4.120 -0.000 0.000 0.315 235 V C -2.419 173.796 176.094 0.203 0.000 1.087 235 V CA -2.742 59.622 62.300 0.106 0.000 0.982 235 V CB 2.303 34.166 31.823 0.067 0.000 1.039 235 V HN 0.447 nan 8.190 nan 0.000 0.437 236 P HA 0.146 nan 4.420 nan 0.000 0.262 236 P C -0.145 177.311 177.300 0.259 0.000 1.647 236 P CA 0.400 63.675 63.100 0.292 0.000 0.865 236 P CB -0.636 31.142 31.700 0.131 0.000 1.834 237 V N -3.589 116.412 119.914 0.145 0.000 2.667 237 V HA 0.742 4.862 4.120 -0.000 0.000 0.308 237 V C 1.194 177.069 176.094 -0.364 0.000 1.048 237 V CA -0.687 61.599 62.300 -0.023 0.000 0.928 237 V CB 1.522 33.324 31.823 -0.035 0.000 1.004 237 V HN -0.007 nan 8.190 nan 0.000 0.444 238 A N 2.455 125.033 122.820 -0.404 0.000 2.067 238 A HA 0.369 4.688 4.320 -0.000 0.000 0.217 238 A C 1.167 178.498 177.584 -0.423 0.000 1.156 238 A CA 1.446 53.083 52.037 -0.668 0.000 0.683 238 A CB -0.135 18.680 19.000 -0.308 0.000 0.808 238 A HN 1.084 nan 8.150 nan 0.000 0.455 239 T N -2.495 111.907 114.554 -0.253 0.000 2.840 239 T HA 0.539 4.889 4.350 -0.000 0.000 0.317 239 T C -0.729 173.893 174.700 -0.131 0.000 1.401 239 T CA 0.635 62.630 62.100 -0.176 0.000 1.028 239 T CB 1.317 70.115 68.868 -0.118 0.000 1.317 239 T HN 1.895 nan 8.240 nan 0.000 0.495 240 G N 1.805 110.526 108.800 -0.132 0.000 3.055 240 G HA2 0.289 4.249 3.960 -0.000 0.000 0.686 240 G HA3 0.289 4.249 3.960 -0.000 0.000 0.686 240 G C -0.648 174.171 174.900 -0.135 0.000 1.087 240 G CA -0.122 44.914 45.100 -0.106 0.000 0.779 240 G HN 0.945 nan 8.290 nan 0.000 0.599 241 S N -0.260 115.302 115.700 -0.231 0.000 2.705 241 S HA 0.882 5.352 4.470 -0.000 0.000 0.280 241 S C -1.144 173.363 174.600 -0.156 0.000 1.174 241 S CA -0.574 57.421 58.200 -0.342 0.000 0.823 241 S CB 2.090 64.788 63.200 -0.838 0.000 1.162 241 S HN 1.897 nan 8.310 nan 0.000 0.487 242 L N 1.269 122.436 121.223 -0.092 0.000 2.562 242 L HA 0.593 4.933 4.340 -0.000 0.000 0.266 242 L C -1.293 175.575 176.870 -0.002 0.000 0.949 242 L CA 0.205 54.937 54.840 -0.179 0.000 0.879 242 L CB 1.934 43.599 42.059 -0.657 0.000 1.278 242 L HN 0.651 nan 8.230 nan 0.000 0.404 243 T N 3.929 118.511 114.554 0.047 0.000 2.749 243 T HA 0.434 4.784 4.350 -0.000 0.000 0.287 243 T C -0.570 174.078 174.700 -0.086 0.000 0.970 243 T CA -0.326 61.782 62.100 0.013 0.000 0.980 243 T CB 0.760 69.622 68.868 -0.009 0.000 0.924 243 T HN 0.542 nan 8.240 nan 0.000 0.456 244 E N 2.315 122.467 120.200 -0.081 0.000 2.175 244 E HA 0.486 4.836 4.350 -0.000 0.000 0.278 244 E C -1.105 175.466 176.600 -0.048 0.000 0.969 244 E CA -0.854 55.492 56.400 -0.090 0.000 0.796 244 E CB 1.845 31.489 29.700 -0.093 0.000 1.104 244 E HN 0.224 nan 8.360 nan 0.000 0.395 245 L N 2.417 123.619 121.223 -0.035 0.000 2.409 245 L HA 0.379 4.719 4.340 -0.000 0.000 0.272 245 L C -1.111 175.754 176.870 -0.008 0.000 0.980 245 L CA -0.175 54.658 54.840 -0.012 0.000 0.826 245 L CB 2.165 44.230 42.059 0.010 0.000 1.268 245 L HN 0.351 nan 8.230 nan 0.000 0.407 246 T N 4.962 119.510 114.554 -0.011 0.000 2.791 246 T HA 0.718 5.068 4.350 -0.000 0.000 0.288 246 T C -0.651 174.044 174.700 -0.008 0.000 0.999 246 T CA -0.466 61.627 62.100 -0.012 0.000 0.952 246 T CB 1.186 70.043 68.868 -0.017 0.000 0.938 246 T HN 0.569 nan 8.240 nan 0.000 0.444 247 V N 0.578 120.487 119.914 -0.008 0.000 3.007 247 V HA 0.870 4.990 4.120 -0.000 0.000 0.311 247 V C -0.739 175.348 176.094 -0.011 0.000 1.120 247 V CA -1.048 61.249 62.300 -0.005 0.000 0.980 247 V CB 1.966 33.792 31.823 0.005 0.000 1.033 247 V HN 0.538 nan 8.190 nan 0.000 0.429 248 V N 4.237 124.149 119.914 -0.004 0.000 2.398 248 V HA 0.536 4.656 4.120 -0.000 0.000 0.286 248 V C 0.011 176.109 176.094 0.006 0.000 1.026 248 V CA -0.284 62.013 62.300 -0.004 0.000 0.868 248 V CB 1.130 32.952 31.823 -0.001 0.000 0.982 248 V HN 0.790 nan 8.190 nan 0.000 0.443 249 L N 3.151 124.377 121.223 0.004 0.000 2.332 249 L HA 0.528 4.868 4.340 -0.000 0.000 0.269 249 L C 1.233 178.129 176.870 0.044 0.000 1.016 249 L CA -0.514 54.347 54.840 0.035 0.000 0.809 249 L CB 1.569 43.644 42.059 0.027 0.000 1.280 249 L HN 0.536 nan 8.230 nan 0.000 0.447 250 E N 0.176 120.418 120.200 0.071 0.000 2.046 250 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 250 E C -0.062 176.576 176.600 0.064 0.000 0.982 250 E CA 0.885 57.319 56.400 0.057 0.000 0.800 250 E CB 0.264 29.995 29.700 0.052 0.000 0.756 250 E HN 0.355 nan 8.360 nan 0.000 0.449 251 K N 1.622 122.085 120.400 0.105 0.000 2.368 251 K HA 0.079 4.399 4.320 -0.000 0.000 0.282 251 K C -0.077 176.559 176.600 0.059 0.000 1.035 251 K CA 0.058 56.408 56.287 0.104 0.000 0.973 251 K CB 0.979 33.598 32.500 0.198 0.000 0.957 251 K HN -0.042 nan 8.250 nan 0.000 0.474 252 Q N 0.725 120.548 119.800 0.038 0.000 2.207 252 Q HA 0.133 4.473 4.340 -0.000 0.000 0.237 252 Q C -0.870 175.141 176.000 0.017 0.000 0.998 252 Q CA -0.030 55.781 55.803 0.013 0.000 0.951 252 Q CB 0.917 29.660 28.738 0.008 0.000 1.213 252 Q HN 0.560 nan 8.270 nan 0.000 0.499 253 D N -1.512 118.890 120.400 0.003 0.000 2.870 253 D HA -0.144 4.496 4.640 -0.000 0.000 0.228 253 D C -1.202 175.101 176.300 0.005 0.000 1.147 253 D CA 0.390 54.393 54.000 0.006 0.000 0.757 253 D CB -1.313 39.498 40.800 0.018 0.000 1.091 253 D HN 0.098 nan 8.370 nan 0.000 0.429 254 V N 0.480 120.376 119.914 -0.032 0.000 2.583 254 V HA 0.460 4.580 4.120 -0.000 0.000 0.287 254 V C 1.237 177.288 176.094 -0.072 0.000 1.051 254 V CA 0.446 62.695 62.300 -0.084 0.000 1.010 254 V CB 1.579 33.247 31.823 -0.257 0.000 0.988 254 V HN 0.370 nan 8.190 nan 0.000 0.478 255 T N 1.418 115.945 114.554 -0.045 0.000 2.952 255 T HA 0.449 4.799 4.350 -0.000 0.000 0.286 255 T C 1.004 175.689 174.700 -0.025 0.000 1.024 255 T CA -0.592 61.495 62.100 -0.021 0.000 1.029 255 T CB 1.655 70.531 68.868 0.013 0.000 1.094 255 T HN 0.132 nan 8.240 nan 0.000 0.515 256 V N 1.004 120.918 119.914 -0.000 0.000 2.332 256 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 256 V C 2.860 178.993 176.094 0.065 0.000 1.055 256 V CA 2.416 64.733 62.300 0.029 0.000 1.038 256 V CB -1.035 30.809 31.823 0.035 0.000 0.651 256 V HN 1.025 nan 8.190 nan 0.000 0.450 257 E N 0.070 120.306 120.200 0.060 0.000 2.118 257 E HA -0.238 4.111 4.350 -0.000 0.000 0.195 257 E C 2.245 178.896 176.600 0.084 0.000 0.992 257 E CA 1.579 58.024 56.400 0.074 0.000 0.804 257 E CB -0.220 29.513 29.700 0.055 0.000 0.741 257 E HN 0.692 nan 8.360 nan 0.000 0.458 258 Q N -0.751 119.100 119.800 0.085 0.000 2.083 258 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 258 Q C 2.280 178.406 176.000 0.210 0.000 0.969 258 Q CA 1.502 57.394 55.803 0.149 0.000 0.838 258 Q CB 0.036 28.891 28.738 0.195 0.000 0.900 258 Q HN 0.190 nan 8.270 nan 0.000 0.436 259 V N 1.833 121.814 119.914 0.111 0.000 2.295 259 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 259 V C 1.804 177.963 176.094 0.110 0.000 1.049 259 V CA 1.806 64.167 62.300 0.102 0.000 1.024 259 V CB -0.640 31.171 31.823 -0.019 0.000 0.648 259 V HN 0.383 nan 8.190 nan 0.000 0.447 260 N N 0.043 118.837 118.700 0.156 0.000 2.025 260 N HA -0.172 4.567 4.740 -0.000 0.000 0.194 260 N C 1.907 177.474 175.510 0.094 0.000 1.044 260 N CA 1.427 54.616 53.050 0.231 0.000 0.851 260 N CB -0.463 38.225 38.487 0.334 0.000 1.036 260 N HN 0.447 nan 8.380 nan 0.000 0.422 261 E N 0.866 121.095 120.200 0.048 0.000 2.130 261 E HA -0.137 4.212 4.350 -0.000 0.000 0.196 261 E C 1.808 178.368 176.600 -0.067 0.000 0.998 261 E CA 0.961 57.333 56.400 -0.047 0.000 0.806 261 E CB -0.184 29.510 29.700 -0.010 0.000 0.738 261 E HN 0.336 nan 8.360 nan 0.000 0.459 262 A N 0.945 123.770 122.820 0.008 0.000 1.908 262 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 262 A C 2.156 179.707 177.584 -0.054 0.000 1.181 262 A CA 1.594 53.630 52.037 -0.002 0.000 0.627 262 A CB -0.329 18.739 19.000 0.114 0.000 0.818 262 A HN 0.145 nan 8.150 nan 0.000 0.445 263 M N -0.453 119.064 119.600 -0.138 0.000 2.077 263 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 263 M C 2.105 178.275 176.300 -0.218 0.000 1.070 263 M CA 2.013 57.179 55.300 -0.223 0.000 1.125 263 M CB -1.309 30.794 32.600 -0.827 0.000 1.339 263 M HN 0.556 nan 8.290 nan 0.000 0.409 264 K N 0.724 120.913 120.400 -0.351 0.000 2.044 264 K HA -0.201 4.118 4.320 -0.000 0.000 0.210 264 K C 1.614 178.030 176.600 -0.306 0.000 1.049 264 K CA 2.087 58.007 56.287 -0.613 0.000 0.927 264 K CB -0.208 31.696 32.500 -0.992 0.000 0.713 264 K HN 0.425 nan 8.250 nan 0.000 0.443 265 N N -0.503 118.075 118.700 -0.203 0.000 2.348 265 N HA -0.155 4.585 4.740 -0.000 0.000 0.185 265 N C 1.113 176.591 175.510 -0.054 0.000 1.019 265 N CA 0.777 53.758 53.050 -0.114 0.000 0.880 265 N CB -0.032 38.402 38.487 -0.088 0.000 0.965 265 N HN 0.274 nan 8.380 nan 0.000 0.437 266 A N 0.568 123.380 122.820 -0.013 0.000 2.308 266 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 266 A C 0.740 178.426 177.584 0.170 0.000 1.216 266 A CA -0.409 51.687 52.037 0.097 0.000 0.864 266 A CB 0.013 19.124 19.000 0.184 0.000 0.902 266 A HN 0.249 nan 8.150 nan 0.000 0.499 267 S N 1.314 117.024 115.700 0.017 0.000 2.576 267 S HA 0.428 4.898 4.470 -0.000 0.000 0.276 267 S C 0.043 174.703 174.600 0.100 0.000 1.339 267 S CA -0.017 58.177 58.200 -0.010 0.000 1.039 267 S CB 0.529 63.624 63.200 -0.175 0.000 0.902 267 S HN 0.722 nan 8.310 nan 0.000 0.516 268 N N 0.493 119.303 118.700 0.183 0.000 3.587 268 N HA 0.180 4.920 4.740 -0.000 0.000 0.339 268 N C 0.442 176.133 175.510 0.302 0.000 1.636 268 N CA -0.609 52.564 53.050 0.206 0.000 0.788 268 N CB 0.244 38.851 38.487 0.201 0.000 2.205 268 N HN 0.657 nan 8.380 nan 0.000 0.600 269 E N 0.698 121.060 120.200 0.269 0.000 2.274 269 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 269 E C 0.720 177.533 176.600 0.353 0.000 0.996 269 E CA 1.246 57.805 56.400 0.266 0.000 0.840 269 E CB -0.145 29.622 29.700 0.112 0.000 0.772 269 E HN 0.471 nan 8.360 nan 0.000 0.491 270 S N -0.307 115.615 115.700 0.371 0.000 2.478 270 S HA 0.111 4.580 4.470 -0.000 0.000 0.222 270 S C -0.135 174.760 174.600 0.492 0.000 1.008 270 S CA -0.063 58.367 58.200 0.383 0.000 0.928 270 S CB -0.014 63.386 63.200 0.334 0.000 0.781 270 S HN 0.307 nan 8.310 nan 0.000 0.518 271 F N 2.052 122.150 119.950 0.247 0.000 2.716 271 F HA 0.647 5.173 4.527 -0.001 0.000 0.354 271 F C 0.135 175.907 175.800 -0.048 0.000 1.168 271 F CA -1.574 56.493 58.000 0.112 0.000 1.045 271 F CB 0.420 39.477 39.000 0.095 0.000 1.311 271 F HN -0.006 nan 8.300 nan 0.000 0.477 272 G N 3.569 112.070 108.800 -0.499 0.000 2.502 272 G HA2 0.413 4.373 3.960 -0.000 0.000 0.305 272 G HA3 0.413 4.373 3.960 -0.000 0.000 0.305 272 G C -2.305 172.267 174.900 -0.547 0.000 1.190 272 G CA -0.507 43.990 45.100 -1.004 0.000 0.933 272 G HN 0.626 nan 8.290 nan 0.000 0.503 273 Y N -0.565 119.464 120.300 -0.452 0.000 2.421 273 Y HA 0.608 5.158 4.550 -0.000 0.000 0.339 273 Y C -0.390 175.453 175.900 -0.094 0.000 0.996 273 Y CA -0.680 57.286 58.100 -0.223 0.000 1.046 273 Y CB 2.499 40.830 38.460 -0.216 0.000 1.226 273 Y HN 0.768 nan 8.280 nan 0.000 0.445 274 T N 3.965 118.178 114.554 -0.567 0.000 2.900 274 T HA 0.374 4.724 4.350 -0.000 0.000 0.303 274 T C -0.606 173.851 174.700 -0.406 0.000 1.142 274 T CA -0.464 61.447 62.100 -0.314 0.000 1.007 274 T CB 1.658 70.441 68.868 -0.142 0.000 1.156 274 T HN 0.854 nan 8.240 nan 0.000 0.490 275 E N 1.234 121.343 120.200 -0.151 0.000 2.660 275 E HA 0.182 4.531 4.350 -0.000 0.000 0.216 275 E C -0.878 175.700 176.600 -0.036 0.000 0.986 275 E CA -0.377 55.976 56.400 -0.079 0.000 1.037 275 E CB 0.609 30.332 29.700 0.037 0.000 1.041 275 E HN 0.490 nan 8.360 nan 0.000 0.480 276 D N 1.756 122.129 120.400 -0.046 0.000 2.255 276 D HA 0.065 4.705 4.640 -0.000 0.000 0.249 276 D C -0.043 176.236 176.300 -0.036 0.000 1.078 276 D CA -0.048 53.931 54.000 -0.035 0.000 0.896 276 D CB 1.004 41.778 40.800 -0.043 0.000 1.194 276 D HN -0.006 nan 8.370 nan 0.000 0.429 277 E N 1.813 121.998 120.200 -0.024 0.000 2.222 277 E HA 0.104 4.454 4.350 -0.000 0.000 0.312 277 E C 0.443 177.015 176.600 -0.047 0.000 1.263 277 E CA -0.147 56.247 56.400 -0.010 0.000 1.356 277 E CB -0.411 29.288 29.700 -0.001 0.000 1.180 277 E HN 0.437 nan 8.360 nan 0.000 0.494 278 I N -1.553 118.955 120.570 -0.104 0.000 3.079 278 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 278 I C 0.417 176.343 176.117 -0.319 0.000 1.094 278 I CA -0.939 60.212 61.300 -0.249 0.000 1.295 278 I CB 0.622 38.383 38.000 -0.398 0.000 1.443 278 I HN -0.070 nan 8.210 nan 0.000 0.607 279 V N 0.067 119.721 119.914 -0.434 0.000 3.155 279 V HA 0.448 4.567 4.120 -0.000 0.000 0.313 279 V C 1.160 176.836 176.094 -0.696 0.000 1.162 279 V CA -0.018 62.023 62.300 -0.432 0.000 1.048 279 V CB 0.923 32.663 31.823 -0.139 0.000 1.092 279 V HN 1.034 nan 8.190 nan 0.000 0.447 280 S N 0.932 116.363 115.700 -0.448 0.000 2.372 280 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 280 S C 1.959 176.420 174.600 -0.232 0.000 1.044 280 S CA 2.314 60.347 58.200 -0.278 0.000 1.050 280 S CB -1.304 61.945 63.200 0.080 0.000 0.901 280 S HN 1.926 nan 8.310 nan 0.000 0.447 281 S N 1.974 117.572 115.700 -0.170 0.000 2.442 281 S HA -0.138 4.332 4.470 -0.000 0.000 0.236 281 S C 1.326 175.836 174.600 -0.150 0.000 1.007 281 S CA 1.149 59.273 58.200 -0.126 0.000 0.965 281 S CB -0.735 62.412 63.200 -0.089 0.000 0.773 281 S HN 0.511 nan 8.310 nan 0.000 0.504 282 D N 1.628 121.893 120.400 -0.225 0.000 2.263 282 D HA -0.044 4.595 4.640 -0.000 0.000 0.208 282 D C 1.923 178.109 176.300 -0.190 0.000 0.971 282 D CA 1.341 55.210 54.000 -0.218 0.000 0.867 282 D CB -0.105 40.522 40.800 -0.289 0.000 0.929 282 D HN 0.630 nan 8.370 nan 0.000 0.492 283 V N -2.190 117.601 119.914 -0.205 0.000 3.621 283 V HA 0.146 4.266 4.120 -0.000 0.000 0.285 283 V C 0.823 176.897 176.094 -0.034 0.000 1.346 283 V CA -0.318 61.925 62.300 -0.094 0.000 1.104 283 V CB -0.099 31.691 31.823 -0.054 0.000 0.913 283 V HN -0.229 nan 8.190 nan 0.000 0.432 284 V N 3.111 122.990 119.914 -0.058 0.000 2.509 284 V HA 0.486 4.606 4.120 -0.000 0.000 0.297 284 V C 1.727 177.809 176.094 -0.019 0.000 1.014 284 V CA 1.517 63.795 62.300 -0.036 0.000 1.127 284 V CB -0.372 31.421 31.823 -0.049 0.000 0.925 284 V HN 0.959 nan 8.190 nan 0.000 0.480 285 G N 3.977 112.776 108.800 -0.002 0.000 2.195 285 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 285 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 285 G C 0.187 175.088 174.900 0.003 0.000 0.984 285 G CA 0.241 45.340 45.100 -0.000 0.000 0.633 285 G HN 0.944 nan 8.290 nan 0.000 0.525 286 M N 0.580 120.194 119.600 0.024 0.000 2.240 286 M HA 0.639 5.118 4.480 -0.000 0.000 0.333 286 M C 1.311 177.627 176.300 0.026 0.000 1.110 286 M CA 0.953 56.270 55.300 0.028 0.000 1.173 286 M CB 1.043 33.704 32.600 0.103 0.000 1.458 286 M HN 0.415 nan 8.290 nan 0.000 0.458 287 T N -1.742 112.773 114.554 -0.066 0.000 3.044 287 T HA 0.279 4.629 4.350 -0.000 0.000 0.260 287 T C -0.043 174.622 174.700 -0.058 0.000 1.019 287 T CA -0.364 61.691 62.100 -0.075 0.000 0.921 287 T CB -0.577 68.212 68.868 -0.132 0.000 1.053 287 T HN 0.663 nan 8.240 nan 0.000 0.533 288 Y N 1.443 121.799 120.300 0.093 0.000 2.497 288 Y HA 0.417 4.967 4.550 -0.001 0.000 0.334 288 Y C 1.954 177.956 175.900 0.169 0.000 1.199 288 Y CA -0.210 57.974 58.100 0.140 0.000 1.425 288 Y CB 0.607 39.168 38.460 0.169 0.000 1.291 288 Y HN 0.196 nan 8.280 nan 0.000 0.562 289 G N 0.898 109.908 108.800 0.350 0.000 2.598 289 G HA2 0.013 3.973 3.960 -0.000 0.000 0.215 289 G HA3 0.013 3.973 3.960 -0.000 0.000 0.215 289 G C 0.123 175.207 174.900 0.306 0.000 1.131 289 G CA 0.680 45.946 45.100 0.277 0.000 0.785 289 G HN 0.458 nan 8.290 nan 0.000 0.539 290 S N -1.371 114.562 115.700 0.389 0.000 2.548 290 S HA 0.485 4.955 4.470 -0.000 0.000 0.278 290 S C -2.158 172.697 174.600 0.425 0.000 1.150 290 S CA -0.659 57.781 58.200 0.400 0.000 0.907 290 S CB 1.427 64.837 63.200 0.350 0.000 1.108 290 S HN 0.305 nan 8.310 nan 0.000 0.459 291 L N 5.139 126.582 121.223 0.367 0.000 2.388 291 L HA 0.637 4.977 4.340 -0.000 0.000 0.267 291 L C -1.018 175.989 176.870 0.228 0.000 0.995 291 L CA -0.430 54.529 54.840 0.199 0.000 0.864 291 L CB 0.746 42.906 42.059 0.168 0.000 1.216 291 L HN 0.705 nan 8.230 nan 0.000 0.430 292 F N 4.198 124.137 119.950 -0.018 0.000 2.571 292 F HA 0.201 4.728 4.527 0.000 0.000 0.384 292 F C 0.490 176.206 175.800 -0.139 0.000 1.058 292 F CA 0.247 58.234 58.000 -0.020 0.000 1.200 292 F CB 0.380 39.337 39.000 -0.071 0.000 1.077 292 F HN 0.567 nan 8.300 nan 0.000 0.558 293 D N 5.532 125.550 120.400 -0.635 0.000 2.428 293 D HA 0.289 4.928 4.640 -0.000 0.000 0.221 293 D C 0.575 176.470 176.300 -0.675 0.000 1.123 293 D CA -0.013 53.725 54.000 -0.438 0.000 0.869 293 D CB 1.418 42.151 40.800 -0.110 0.000 1.032 293 D HN 0.673 nan 8.370 nan 0.000 0.506 294 A N 2.777 125.330 122.820 -0.445 0.000 2.168 294 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 294 A C 1.941 179.470 177.584 -0.091 0.000 1.152 294 A CA 1.408 53.354 52.037 -0.151 0.000 0.716 294 A CB -0.507 18.522 19.000 0.048 0.000 0.794 294 A HN 0.618 nan 8.150 nan 0.000 0.465 295 T N -2.896 111.591 114.554 -0.112 0.000 3.035 295 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 295 T C 1.464 176.125 174.700 -0.065 0.000 1.109 295 T CA 1.384 63.453 62.100 -0.051 0.000 1.119 295 T CB -0.221 68.632 68.868 -0.024 0.000 0.900 295 T HN 0.573 nan 8.240 nan 0.000 0.503 296 Q N 0.748 120.468 119.800 -0.134 0.000 2.282 296 Q HA 0.157 4.497 4.340 -0.000 0.000 0.206 296 Q C -0.099 175.830 176.000 -0.119 0.000 0.878 296 Q CA -0.071 55.650 55.803 -0.137 0.000 0.944 296 Q CB 0.502 29.116 28.738 -0.206 0.000 1.100 296 Q HN 0.426 nan 8.270 nan 0.000 0.509 297 T N 1.855 116.358 114.554 -0.084 0.000 2.888 297 T HA 0.229 4.578 4.350 -0.000 0.000 0.301 297 T C -0.040 174.658 174.700 -0.002 0.000 1.001 297 T CA 0.398 62.496 62.100 -0.003 0.000 1.147 297 T CB 0.516 69.451 68.868 0.111 0.000 0.931 297 T HN 0.107 nan 8.240 nan 0.000 0.541 298 R N 1.633 122.129 120.500 -0.007 0.000 2.744 298 R HA 0.699 5.039 4.340 -0.000 0.000 0.279 298 R C -1.505 174.784 176.300 -0.019 0.000 0.977 298 R CA -0.835 55.257 56.100 -0.013 0.000 0.906 298 R CB 2.213 32.500 30.300 -0.022 0.000 1.197 298 R HN 0.369 nan 8.270 nan 0.000 0.463 299 V N 3.208 123.110 119.914 -0.021 0.000 2.577 299 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 299 V C -0.889 175.190 176.094 -0.025 0.000 1.042 299 V CA -0.768 61.513 62.300 -0.032 0.000 0.872 299 V CB 1.749 33.548 31.823 -0.041 0.000 0.998 299 V HN 0.691 nan 8.190 nan 0.000 0.423 300 M N 5.167 124.752 119.600 -0.026 0.000 2.072 300 M HA 0.616 5.096 4.480 -0.000 0.000 0.331 300 M C -0.635 175.653 176.300 -0.019 0.000 1.004 300 M CA 0.044 55.332 55.300 -0.019 0.000 0.952 300 M CB 1.394 33.983 32.600 -0.018 0.000 1.511 300 M HN 0.476 nan 8.290 nan 0.000 0.422 301 S N 4.418 120.109 115.700 -0.015 0.000 2.566 301 S HA 0.728 5.197 4.470 -0.000 0.000 0.324 301 S C -0.910 173.684 174.600 -0.009 0.000 1.081 301 S CA -0.801 57.391 58.200 -0.013 0.000 1.105 301 S CB 1.050 64.242 63.200 -0.012 0.000 0.981 301 S HN 0.572 nan 8.310 nan 0.000 0.464 302 V N 3.424 123.333 119.914 -0.008 0.000 2.349 302 V HA 0.672 4.792 4.120 -0.000 0.000 0.284 302 V C 1.127 177.218 176.094 -0.004 0.000 1.014 302 V CA 0.112 62.409 62.300 -0.006 0.000 0.826 302 V CB 0.289 32.109 31.823 -0.006 0.000 1.009 302 V HN 1.158 nan 8.190 nan 0.000 0.431 303 G N 5.379 114.177 108.800 -0.003 0.000 2.660 303 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.321 303 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.321 303 G C 0.530 175.428 174.900 -0.002 0.000 1.246 303 G CA 1.136 46.235 45.100 -0.002 0.000 1.000 303 G HN 0.712 nan 8.290 nan 0.000 0.550 304 D N 1.325 121.724 120.400 -0.001 0.000 2.269 304 D HA 0.143 4.783 4.640 -0.000 0.000 0.208 304 D C 1.516 177.815 176.300 -0.002 0.000 0.963 304 D CA 1.000 55.000 54.000 -0.000 0.000 0.864 304 D CB 0.039 40.840 40.800 0.001 0.000 0.936 304 D HN 0.497 nan 8.370 nan 0.000 0.505 305 R N 0.623 121.121 120.500 -0.004 0.000 2.514 305 R HA 0.514 4.854 4.340 -0.000 0.000 0.301 305 R C -0.394 175.900 176.300 -0.010 0.000 0.962 305 R CA -0.563 55.533 56.100 -0.006 0.000 0.882 305 R CB 1.693 31.990 30.300 -0.004 0.000 1.143 305 R HN 0.032 nan 8.270 nan 0.000 0.452 306 Q N 2.240 122.032 119.800 -0.014 0.000 2.353 306 Q HA 0.456 4.795 4.340 -0.000 0.000 0.268 306 Q C -1.081 174.904 176.000 -0.026 0.000 1.045 306 Q CA -0.740 55.049 55.803 -0.023 0.000 0.811 306 Q CB 2.782 31.500 28.738 -0.034 0.000 1.305 306 Q HN 0.350 nan 8.270 nan 0.000 0.447 307 L N 2.478 123.685 121.223 -0.027 0.000 2.322 307 L HA 0.615 4.955 4.340 -0.000 0.000 0.281 307 L C -0.977 175.870 176.870 -0.037 0.000 1.014 307 L CA -0.932 53.892 54.840 -0.028 0.000 0.815 307 L CB 1.888 43.935 42.059 -0.021 0.000 1.247 307 L HN 0.353 nan 8.230 nan 0.000 0.421 308 V N 4.077 123.966 119.914 -0.042 0.000 2.555 308 V HA 0.452 4.572 4.120 -0.000 0.000 0.302 308 V C -0.271 175.807 176.094 -0.027 0.000 1.038 308 V CA -0.765 61.505 62.300 -0.049 0.000 0.887 308 V CB 2.075 33.845 31.823 -0.089 0.000 0.991 308 V HN 0.596 nan 8.190 nan 0.000 0.434 309 K N 3.480 123.869 120.400 -0.019 0.000 2.345 309 K HA 0.820 5.140 4.320 -0.000 0.000 0.255 309 K C -1.233 175.368 176.600 0.001 0.000 0.934 309 K CA -0.426 55.853 56.287 -0.015 0.000 0.801 309 K CB 2.167 34.649 32.500 -0.029 0.000 1.137 309 K HN 0.629 nan 8.250 nan 0.000 0.424 310 V N -0.950 118.971 119.914 0.011 0.000 3.160 310 V HA 0.986 5.106 4.120 -0.000 0.000 0.310 310 V C -1.339 174.701 176.094 -0.090 0.000 1.181 310 V CA -1.015 61.295 62.300 0.016 0.000 1.047 310 V CB 1.673 33.660 31.823 0.273 0.000 1.068 310 V HN 0.857 nan 8.190 nan 0.000 0.441 311 A N 0.716 123.385 122.820 -0.252 0.000 2.517 311 A HA 1.020 5.340 4.320 -0.000 0.000 0.297 311 A C -0.517 176.839 177.584 -0.381 0.000 1.050 311 A CA -0.129 51.723 52.037 -0.308 0.000 0.694 311 A CB 1.516 20.286 19.000 -0.384 0.000 1.277 311 A HN 2.520 nan 8.150 nan 0.000 0.400 312 A N 1.140 123.829 122.820 -0.218 0.000 2.393 312 A HA 0.735 5.055 4.320 -0.000 0.000 0.306 312 A C -1.173 176.397 177.584 -0.023 0.000 1.050 312 A CA -0.469 51.537 52.037 -0.052 0.000 0.724 312 A CB 0.568 19.691 19.000 0.204 0.000 1.248 312 A HN 0.871 nan 8.150 nan 0.000 0.424 313 W N 0.847 122.231 121.300 0.138 0.000 2.283 313 W HA 0.584 5.244 4.660 -0.001 0.000 0.341 313 W C -0.246 176.484 176.519 0.351 0.000 1.206 313 W CA 0.598 58.052 57.345 0.181 0.000 1.294 313 W CB 0.830 30.330 29.460 0.067 0.000 1.154 313 W HN 0.696 nan 8.180 nan 0.000 0.613 314 Y N -0.659 119.846 120.300 0.342 0.000 2.474 314 Y HA 0.267 4.817 4.550 0.000 0.000 0.326 314 Y C -1.278 174.742 175.900 0.200 0.000 1.160 314 Y CA -2.260 55.988 58.100 0.247 0.000 1.056 314 Y CB 0.402 38.980 38.460 0.197 0.000 1.330 314 Y HN 0.315 nan 8.280 nan 0.000 0.447 315 D N 2.805 123.305 120.400 0.167 0.000 2.352 315 D HA 0.098 4.738 4.640 -0.000 0.000 0.245 315 D C 0.604 176.963 176.300 0.099 0.000 1.224 315 D CA 0.176 54.204 54.000 0.047 0.000 0.879 315 D CB 0.493 41.332 40.800 0.065 0.000 1.057 315 D HN 0.822 nan 8.370 nan 0.000 0.491 316 N N 2.851 121.530 118.700 -0.036 0.000 2.364 316 N HA -0.179 4.561 4.740 -0.000 0.000 0.183 316 N C 0.969 176.563 175.510 0.141 0.000 1.022 316 N CA 1.011 54.126 53.050 0.107 0.000 0.883 316 N CB 0.137 38.614 38.487 -0.016 0.000 0.965 316 N HN 0.496 nan 8.380 nan 0.000 0.438 317 E N -0.239 120.012 120.200 0.085 0.000 2.035 317 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 317 E C 1.653 178.338 176.600 0.142 0.000 0.966 317 E CA 0.823 57.279 56.400 0.095 0.000 0.823 317 E CB -0.106 29.614 29.700 0.033 0.000 0.791 317 E HN 0.228 nan 8.360 nan 0.000 0.459 318 M N 0.847 120.510 119.600 0.105 0.000 2.236 318 M HA -0.001 4.479 4.480 -0.000 0.000 0.266 318 M C 2.089 178.458 176.300 0.115 0.000 1.070 318 M CA 1.307 56.662 55.300 0.092 0.000 1.137 318 M CB 0.074 32.705 32.600 0.052 0.000 1.378 318 M HN -0.105 nan 8.290 nan 0.000 0.426 319 S N -0.474 115.327 115.700 0.168 0.000 2.359 319 S HA -0.210 4.260 4.470 -0.000 0.000 0.224 319 S C 1.818 176.543 174.600 0.208 0.000 1.035 319 S CA 1.741 60.067 58.200 0.210 0.000 1.018 319 S CB -0.809 62.578 63.200 0.311 0.000 0.876 319 S HN 0.663 nan 8.310 nan 0.000 0.448 320 Y N 2.397 122.782 120.300 0.141 0.000 2.181 320 Y HA -0.175 4.375 4.550 -0.001 0.000 0.288 320 Y C 2.609 178.552 175.900 0.072 0.000 1.146 320 Y CA 1.766 59.933 58.100 0.112 0.000 1.164 320 Y CB -0.896 37.637 38.460 0.121 0.000 0.982 320 Y HN 0.174 nan 8.280 nan 0.000 0.515 321 T N 0.577 115.200 114.554 0.114 0.000 2.746 321 T HA -0.214 4.135 4.350 -0.000 0.000 0.267 321 T C 2.118 176.771 174.700 -0.077 0.000 1.039 321 T CA 1.484 63.594 62.100 0.017 0.000 1.142 321 T CB -0.788 68.128 68.868 0.080 0.000 0.866 321 T HN 0.494 nan 8.240 nan 0.000 0.444 322 A N 1.466 124.256 122.820 -0.050 0.000 1.883 322 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 322 A C 2.392 179.876 177.584 -0.167 0.000 1.186 322 A CA 1.283 53.264 52.037 -0.093 0.000 0.624 322 A CB -0.555 18.410 19.000 -0.058 0.000 0.822 322 A HN 0.349 nan 8.150 nan 0.000 0.444 323 Q N -1.010 118.699 119.800 -0.152 0.000 2.084 323 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 323 Q C 2.141 177.990 176.000 -0.251 0.000 0.978 323 Q CA 1.445 57.143 55.803 -0.175 0.000 0.844 323 Q CB -0.573 28.108 28.738 -0.097 0.000 0.898 323 Q HN 0.596 nan 8.270 nan 0.000 0.426 324 L N 0.198 121.205 121.223 -0.359 0.000 2.046 324 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 324 L C 2.208 178.969 176.870 -0.181 0.000 1.077 324 L CA 1.195 55.849 54.840 -0.308 0.000 0.747 324 L CB -0.346 41.491 42.059 -0.370 0.000 0.896 324 L HN -0.052 nan 8.230 nan 0.000 0.432 325 V N -0.634 119.172 119.914 -0.181 0.000 2.515 325 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 325 V C 2.617 178.577 176.094 -0.223 0.000 1.058 325 V CA 1.721 63.927 62.300 -0.157 0.000 1.064 325 V CB -0.680 31.065 31.823 -0.130 0.000 0.675 325 V HN 0.418 nan 8.190 nan 0.000 0.461 326 R N -0.041 120.232 120.500 -0.379 0.000 2.075 326 R HA -0.116 4.223 4.340 -0.000 0.000 0.232 326 R C 2.441 178.457 176.300 -0.473 0.000 1.126 326 R CA 1.925 57.609 56.100 -0.694 0.000 0.963 326 R CB -0.752 28.685 30.300 -1.438 0.000 0.858 326 R HN 0.477 nan 8.270 nan 0.000 0.435 327 T N 1.722 116.166 114.554 -0.182 0.000 2.746 327 T HA -0.132 4.217 4.350 -0.000 0.000 0.267 327 T C 1.681 176.444 174.700 0.104 0.000 1.039 327 T CA 1.119 63.311 62.100 0.153 0.000 1.142 327 T CB -0.249 68.703 68.868 0.139 0.000 0.866 327 T HN 0.073 nan 8.240 nan 0.000 0.444 328 L N 1.780 123.003 121.223 -0.000 0.000 1.990 328 L HA -0.064 4.276 4.340 -0.000 0.000 0.213 328 L C 2.619 179.493 176.870 0.005 0.000 1.072 328 L CA 2.198 57.034 54.840 -0.006 0.000 0.755 328 L CB -1.170 40.861 42.059 -0.046 0.000 0.889 328 L HN 0.237 nan 8.230 nan 0.000 0.432 329 A N -1.899 120.909 122.820 -0.019 0.000 1.933 329 A HA -0.272 4.047 4.320 -0.000 0.000 0.218 329 A C 2.284 179.909 177.584 0.068 0.000 1.175 329 A CA 1.843 53.876 52.037 -0.007 0.000 0.628 329 A CB -1.100 17.869 19.000 -0.051 0.000 0.814 329 A HN 0.668 nan 8.150 nan 0.000 0.444 330 Y N -0.497 119.815 120.300 0.021 0.000 2.243 330 Y HA -0.027 4.522 4.550 -0.000 0.000 0.293 330 Y C 1.977 177.916 175.900 0.066 0.000 1.124 330 Y CA 1.420 59.572 58.100 0.087 0.000 1.159 330 Y CB -0.227 38.359 38.460 0.211 0.000 1.008 330 Y HN 0.237 nan 8.280 nan 0.000 0.527 331 L N 0.625 121.936 121.223 0.146 0.000 2.079 331 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 331 L C 2.301 179.152 176.870 -0.032 0.000 1.081 331 L CA 2.177 57.047 54.840 0.051 0.000 0.752 331 L CB -1.208 40.902 42.059 0.085 0.000 0.896 331 L HN 0.255 nan 8.230 nan 0.000 0.433 332 A N -1.104 121.697 122.820 -0.031 0.000 1.968 332 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 332 A C 2.135 179.673 177.584 -0.076 0.000 1.169 332 A CA 1.421 53.427 52.037 -0.051 0.000 0.638 332 A CB -0.508 18.465 19.000 -0.045 0.000 0.812 332 A HN 0.590 nan 8.150 nan 0.000 0.446 333 E N -0.419 119.716 120.200 -0.108 0.000 2.347 333 E HA 0.054 4.403 4.350 -0.000 0.000 0.196 333 E C 0.257 176.760 176.600 -0.162 0.000 1.008 333 E CA -0.120 56.204 56.400 -0.127 0.000 0.852 333 E CB -0.112 29.510 29.700 -0.131 0.000 0.783 333 E HN 0.570 nan 8.360 nan 0.000 0.505 334 L N 0.000 121.105 121.223 -0.197 0.000 2.949 334 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 334 L CA 0.000 54.738 54.840 -0.170 0.000 0.813 334 L CB 0.000 41.935 42.059 -0.206 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502