REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ksd_1_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 0.000 177.550 177.584 -0.056 0.000 1.274 2 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 2 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 3 V N 3.106 122.982 119.914 -0.064 0.000 2.458 3 V HA 0.070 4.201 4.120 0.017 0.000 0.287 3 V C 0.544 176.585 176.094 -0.088 0.000 1.009 3 V CA 0.623 62.879 62.300 -0.073 0.000 1.091 3 V CB 0.227 32.005 31.823 -0.076 0.000 0.960 3 V HN 0.709 nan 8.190 nan 0.000 0.476 4 K N 4.579 124.923 120.400 -0.093 0.000 2.267 4 K HA 0.485 4.815 4.320 0.017 0.000 0.282 4 K C -0.670 175.838 176.600 -0.154 0.000 1.078 4 K CA -0.242 55.979 56.287 -0.110 0.000 0.903 4 K CB 1.260 33.703 32.500 -0.094 0.000 1.111 4 K HN 0.488 nan 8.250 nan 0.000 0.475 5 V N 2.294 122.112 119.914 -0.160 0.000 2.547 5 V HA 0.633 4.763 4.120 0.017 0.000 0.299 5 V C -0.151 175.807 176.094 -0.227 0.000 1.040 5 V CA -0.904 61.281 62.300 -0.191 0.000 0.913 5 V CB 1.582 33.321 31.823 -0.140 0.000 0.992 5 V HN 0.847 nan 8.190 nan 0.000 0.449 6 A N 5.209 127.821 122.820 -0.347 0.000 2.350 6 A HA 0.890 5.220 4.320 0.017 0.000 0.324 6 A C -0.821 176.644 177.584 -0.199 0.000 1.118 6 A CA -0.620 51.184 52.037 -0.388 0.000 0.783 6 A CB 0.991 19.362 19.000 -1.048 0.000 1.236 6 A HN 0.752 nan 8.150 nan 0.000 0.457 7 I N 2.095 122.670 120.570 0.010 0.000 2.355 7 I HA 0.225 4.405 4.170 0.017 0.000 0.288 7 I C -0.394 175.860 176.117 0.229 0.000 0.999 7 I CA -0.560 60.826 61.300 0.143 0.000 1.163 7 I CB 1.648 39.838 38.000 0.317 0.000 1.316 7 I HN 0.664 nan 8.210 nan 0.000 0.454 8 N N 4.679 123.504 118.700 0.208 0.000 2.437 8 N HA 0.566 5.316 4.740 0.017 0.000 0.259 8 N C -0.140 175.547 175.510 0.295 0.000 0.983 8 N CA 0.241 53.472 53.050 0.303 0.000 0.937 8 N CB 1.253 39.942 38.487 0.336 0.000 1.122 8 N HN 0.838 nan 8.380 nan 0.000 0.499 9 G N 3.033 112.025 108.800 0.320 0.000 2.897 9 G HA2 -0.213 3.757 3.960 0.017 0.000 0.436 9 G HA3 -0.213 3.757 3.960 0.017 0.000 0.436 9 G C -0.602 174.512 174.900 0.358 0.000 1.079 9 G CA -0.752 44.536 45.100 0.313 0.000 1.090 9 G HN 0.516 nan 8.290 nan 0.000 0.480 10 F N 3.421 123.460 119.950 0.148 0.000 2.833 10 F HA 0.493 5.030 4.527 0.017 0.000 0.327 10 F C 1.291 177.138 175.800 0.080 0.000 1.184 10 F CA -0.084 57.981 58.000 0.108 0.000 1.328 10 F CB -0.185 38.867 39.000 0.087 0.000 1.440 10 F HN 0.578 nan 8.300 nan 0.000 0.569 11 G N 1.015 109.868 108.800 0.089 0.000 2.582 11 G HA2 0.119 4.089 3.960 0.017 0.000 0.232 11 G HA3 0.119 4.089 3.960 0.017 0.000 0.232 11 G C 1.166 176.025 174.900 -0.069 0.000 1.458 11 G CA -0.359 44.757 45.100 0.026 0.000 1.062 11 G HN 0.135 nan 8.290 nan 0.000 0.566 12 R N -0.703 119.783 120.500 -0.023 0.000 2.082 12 R HA -0.076 4.274 4.340 0.017 0.000 0.234 12 R C 2.461 178.750 176.300 -0.017 0.000 1.136 12 R CA 0.962 57.042 56.100 -0.033 0.000 0.935 12 R CB -1.062 29.234 30.300 -0.006 0.000 0.842 12 R HN 0.412 nan 8.270 nan 0.000 0.430 13 I N 0.034 120.626 120.570 0.036 0.000 2.252 13 I HA -0.100 4.080 4.170 0.017 0.000 0.245 13 I C 2.413 178.575 176.117 0.075 0.000 1.102 13 I CA 1.474 62.829 61.300 0.091 0.000 1.385 13 I CB -1.855 36.239 38.000 0.157 0.000 1.064 13 I HN 0.224 nan 8.210 nan 0.000 0.414 14 G N 0.979 109.814 108.800 0.059 0.000 2.421 14 G HA2 -0.220 3.751 3.960 0.017 0.000 0.216 14 G HA3 -0.220 3.751 3.960 0.017 0.000 0.216 14 G C 1.897 176.768 174.900 -0.048 0.000 1.171 14 G CA 0.297 45.459 45.100 0.103 0.000 0.775 14 G HN 0.312 nan 8.290 nan 0.000 0.543 15 R N -0.216 120.050 120.500 -0.390 0.000 2.090 15 R HA 0.154 4.504 4.340 0.017 0.000 0.228 15 R C 2.609 178.795 176.300 -0.189 0.000 1.110 15 R CA 0.613 56.309 56.100 -0.674 0.000 0.973 15 R CB -0.429 29.356 30.300 -0.858 0.000 0.869 15 R HN 0.321 nan 8.270 nan 0.000 0.440 16 L N 0.244 121.416 121.223 -0.086 0.000 2.093 16 L HA -0.091 4.259 4.340 0.017 0.000 0.208 16 L C 2.675 179.586 176.870 0.068 0.000 1.085 16 L CA 1.036 55.884 54.840 0.014 0.000 0.755 16 L CB -0.641 41.431 42.059 0.023 0.000 0.904 16 L HN 0.223 nan 8.230 nan 0.000 0.435 17 A N 0.035 122.902 122.820 0.079 0.000 1.933 17 A HA -0.270 4.060 4.320 0.017 0.000 0.218 17 A C 2.184 179.839 177.584 0.119 0.000 1.175 17 A CA 1.455 53.541 52.037 0.082 0.000 0.628 17 A CB -0.790 18.261 19.000 0.085 0.000 0.814 17 A HN 0.398 nan 8.150 nan 0.000 0.444 18 F N 0.544 120.522 119.950 0.047 0.000 2.075 18 F HA -0.210 4.327 4.527 0.016 0.000 0.297 18 F C 2.527 178.366 175.800 0.066 0.000 1.113 18 F CA 2.047 60.104 58.000 0.094 0.000 1.218 18 F CB -0.176 38.954 39.000 0.217 0.000 0.984 18 F HN 0.104 nan 8.300 nan 0.000 0.472 19 R N -0.266 120.460 120.500 0.377 0.000 2.103 19 R HA -0.238 4.112 4.340 0.017 0.000 0.242 19 R C 2.298 178.710 176.300 0.188 0.000 1.142 19 R CA 1.733 58.044 56.100 0.351 0.000 0.960 19 R CB -0.511 29.956 30.300 0.279 0.000 0.858 19 R HN 0.175 nan 8.270 nan 0.000 0.439 20 R N 1.346 121.901 120.500 0.093 0.000 2.081 20 R HA -0.039 4.311 4.340 0.017 0.000 0.235 20 R C 1.988 178.273 176.300 -0.025 0.000 1.131 20 R CA 1.413 57.526 56.100 0.022 0.000 0.960 20 R CB -0.564 29.735 30.300 -0.002 0.000 0.856 20 R HN 0.207 nan 8.270 nan 0.000 0.436 21 I N 0.860 121.391 120.570 -0.065 0.000 2.423 21 I HA -0.277 3.903 4.170 0.017 0.000 0.254 21 I C 1.684 177.722 176.117 -0.132 0.000 1.151 21 I CA 0.985 62.207 61.300 -0.130 0.000 1.421 21 I CB -0.233 37.650 38.000 -0.195 0.000 1.079 21 I HN 0.236 nan 8.210 nan 0.000 0.431 22 Q N 0.482 120.225 119.800 -0.094 0.000 2.291 22 Q HA -0.145 4.205 4.340 0.017 0.000 0.205 22 Q C 1.551 177.543 176.000 -0.012 0.000 0.970 22 Q CA 1.147 56.934 55.803 -0.027 0.000 0.876 22 Q CB -0.193 28.634 28.738 0.149 0.000 0.935 22 Q HN 0.600 nan 8.270 nan 0.000 0.455 23 E N -0.169 120.021 120.200 -0.017 0.000 2.479 23 E HA 0.089 4.449 4.350 0.017 0.000 0.193 23 E C -0.440 176.131 176.600 -0.047 0.000 1.049 23 E CA -0.074 56.309 56.400 -0.029 0.000 0.870 23 E CB 0.933 30.618 29.700 -0.025 0.000 0.944 23 E HN -0.075 nan 8.360 nan 0.000 0.492 24 V N 2.324 122.202 119.914 -0.060 0.000 2.349 24 V HA 0.094 4.224 4.120 0.017 0.000 0.284 24 V C 0.115 176.169 176.094 -0.066 0.000 1.014 24 V CA -0.699 61.559 62.300 -0.068 0.000 0.826 24 V CB 1.431 33.202 31.823 -0.086 0.000 1.009 24 V HN 0.096 nan 8.190 nan 0.000 0.431 25 E N 2.653 122.820 120.200 -0.054 0.000 2.481 25 E HA 0.182 4.542 4.350 0.017 0.000 0.263 25 E C 1.379 177.947 176.600 -0.053 0.000 0.992 25 E CA 1.275 57.646 56.400 -0.049 0.000 0.938 25 E CB 0.787 30.464 29.700 -0.038 0.000 0.933 25 E HN 1.060 nan 8.360 nan 0.000 0.453 26 G N 2.625 111.394 108.800 -0.053 0.000 2.212 26 G HA2 -0.283 3.687 3.960 0.017 0.000 0.266 26 G HA3 -0.283 3.687 3.960 0.017 0.000 0.266 26 G C -0.081 174.779 174.900 -0.067 0.000 0.978 26 G CA 0.215 45.283 45.100 -0.054 0.000 0.632 26 G HN 0.345 nan 8.290 nan 0.000 0.537 27 L N 1.198 122.374 121.223 -0.079 0.000 2.282 27 L HA 0.697 5.047 4.340 0.017 0.000 0.288 27 L C -0.211 176.590 176.870 -0.116 0.000 1.033 27 L CA -0.641 54.140 54.840 -0.097 0.000 0.807 27 L CB 1.685 43.682 42.059 -0.104 0.000 1.209 27 L HN 0.111 nan 8.230 nan 0.000 0.423 28 E N 2.860 122.988 120.200 -0.121 0.000 2.256 28 E HA 0.376 4.736 4.350 0.017 0.000 0.268 28 E C -1.246 175.262 176.600 -0.153 0.000 0.877 28 E CA -0.635 55.681 56.400 -0.139 0.000 0.757 28 E CB 2.705 32.345 29.700 -0.100 0.000 1.183 28 E HN 0.132 nan 8.360 nan 0.000 0.418 29 V N 3.469 123.259 119.914 -0.206 0.000 2.408 29 V HA 0.045 4.175 4.120 0.017 0.000 0.267 29 V C 1.398 177.449 176.094 -0.071 0.000 1.047 29 V CA -0.150 62.067 62.300 -0.138 0.000 0.937 29 V CB 0.811 32.550 31.823 -0.141 0.000 0.999 29 V HN 0.624 nan 8.190 nan 0.000 0.472 30 V N 2.013 121.886 119.914 -0.067 0.000 3.471 30 V HA 0.720 4.851 4.120 0.017 0.000 0.258 30 V C 0.664 176.752 176.094 -0.011 0.000 1.192 30 V CA 0.790 63.063 62.300 -0.045 0.000 1.116 30 V CB 0.105 31.902 31.823 -0.044 0.000 0.792 30 V HN 0.889 nan 8.190 nan 0.000 0.459 31 A N -0.790 122.035 122.820 0.008 0.000 2.604 31 A HA 0.816 5.146 4.320 0.017 0.000 0.295 31 A C -1.364 176.302 177.584 0.137 0.000 1.067 31 A CA -0.370 51.745 52.037 0.130 0.000 0.683 31 A CB 2.225 21.443 19.000 0.364 0.000 1.281 31 A HN 0.451 nan 8.150 nan 0.000 0.407 32 V N 1.437 121.465 119.914 0.191 0.000 2.888 32 V HA 0.642 4.772 4.120 0.017 0.000 0.309 32 V C -1.011 175.248 176.094 0.276 0.000 1.114 32 V CA -0.599 61.768 62.300 0.112 0.000 0.940 32 V CB 2.400 34.044 31.823 -0.299 0.000 1.021 32 V HN 1.014 nan 8.190 nan 0.000 0.426 33 N N 3.155 122.041 118.700 0.310 0.000 2.249 33 N HA 0.616 5.366 4.740 0.017 0.000 0.296 33 N C -1.100 174.559 175.510 0.249 0.000 1.051 33 N CA -0.372 52.870 53.050 0.319 0.000 0.815 33 N CB 2.257 40.964 38.487 0.368 0.000 1.487 33 N HN 0.841 nan 8.380 nan 0.000 0.475 34 D N 1.709 122.229 120.400 0.200 0.000 3.557 34 D HA 0.332 4.982 4.640 0.017 0.000 0.331 34 D C -1.022 175.359 176.300 0.135 0.000 1.442 34 D CA -0.219 53.894 54.000 0.188 0.000 0.971 34 D CB 0.551 41.476 40.800 0.208 0.000 1.423 34 D HN 0.427 nan 8.370 nan 0.000 0.604 35 L N 1.101 122.392 121.223 0.113 0.000 3.291 35 L HA 0.335 4.685 4.340 0.017 0.000 0.307 35 L C 0.123 177.029 176.870 0.060 0.000 1.303 35 L CA -0.029 54.855 54.840 0.074 0.000 0.949 35 L CB 1.403 43.496 42.059 0.057 0.000 1.375 35 L HN 0.221 nan 8.230 nan 0.000 0.596 36 T N -1.469 113.124 114.554 0.064 0.000 2.665 36 T HA 0.325 4.685 4.350 0.017 0.000 0.303 36 T C -1.867 172.857 174.700 0.041 0.000 1.334 36 T CA -0.510 61.620 62.100 0.050 0.000 1.011 36 T CB 1.738 70.644 68.868 0.062 0.000 1.573 36 T HN 0.289 nan 8.240 nan 0.000 0.492 37 D N 0.297 120.714 120.400 0.028 0.000 2.388 37 D HA 0.296 4.946 4.640 0.017 0.000 0.254 37 D C 0.627 176.939 176.300 0.021 0.000 1.111 37 D CA -0.392 53.619 54.000 0.019 0.000 0.993 37 D CB 0.433 41.239 40.800 0.010 0.000 1.118 37 D HN 0.502 nan 8.370 nan 0.000 0.502 38 D N -0.093 120.320 120.400 0.021 0.000 2.182 38 D HA -0.184 4.466 4.640 0.017 0.000 0.201 38 D C 1.158 177.461 176.300 0.004 0.000 0.986 38 D CA 1.176 55.202 54.000 0.042 0.000 0.847 38 D CB -0.119 40.720 40.800 0.065 0.000 0.942 38 D HN 0.554 nan 8.370 nan 0.000 0.467 39 D N 0.159 120.563 120.400 0.008 0.000 2.117 39 D HA -0.144 4.506 4.640 0.017 0.000 0.198 39 D C 1.983 178.291 176.300 0.012 0.000 0.982 39 D CA 0.711 54.715 54.000 0.007 0.000 0.828 39 D CB -0.054 40.748 40.800 0.005 0.000 0.967 39 D HN 0.013 nan 8.370 nan 0.000 0.464 40 M N -0.457 119.149 119.600 0.011 0.000 2.200 40 M HA 0.042 4.532 4.480 0.017 0.000 0.265 40 M C 1.645 177.975 176.300 0.051 0.000 1.066 40 M CA 1.234 56.554 55.300 0.034 0.000 1.127 40 M CB -0.151 32.465 32.600 0.028 0.000 1.379 40 M HN 0.086 nan 8.290 nan 0.000 0.420 41 L N -0.429 120.796 121.223 0.003 0.000 2.023 41 L HA -0.069 4.281 4.340 0.017 0.000 0.205 41 L C 2.642 179.368 176.870 -0.239 0.000 1.073 41 L CA 1.093 55.928 54.840 -0.010 0.000 0.745 41 L CB -1.343 40.672 42.059 -0.072 0.000 0.900 41 L HN 0.407 nan 8.230 nan 0.000 0.435 42 A N -0.205 122.307 122.820 -0.514 0.000 1.903 42 A HA -0.366 3.964 4.320 0.017 0.000 0.219 42 A C 2.118 179.548 177.584 -0.257 0.000 1.191 42 A CA 2.490 54.169 52.037 -0.598 0.000 0.638 42 A CB -1.125 17.657 19.000 -0.364 0.000 0.823 42 A HN 0.571 nan 8.150 nan 0.000 0.451 43 H N -0.547 118.438 119.070 -0.143 0.000 2.353 43 H HA 0.022 4.589 4.556 0.017 0.000 0.300 43 H C 1.671 177.004 175.328 0.008 0.000 1.090 43 H CA 1.941 57.989 56.048 0.000 0.000 1.327 43 H CB -0.160 29.633 29.762 0.052 0.000 1.383 43 H HN 0.396 nan 8.280 nan 0.000 0.508 44 L N -0.457 120.779 121.223 0.021 0.000 2.418 44 L HA -0.032 4.318 4.340 0.017 0.000 0.218 44 L C 2.053 178.806 176.870 -0.196 0.000 1.125 44 L CA 0.129 54.944 54.840 -0.042 0.000 0.835 44 L CB -0.077 41.982 42.059 -0.000 0.000 0.953 44 L HN 0.297 nan 8.230 nan 0.000 0.454 45 L N 0.289 121.338 121.223 -0.289 0.000 2.109 45 L HA -0.171 4.180 4.340 0.017 0.000 0.207 45 L C 2.435 179.078 176.870 -0.378 0.000 1.086 45 L CA 1.807 56.388 54.840 -0.431 0.000 0.760 45 L CB -0.418 41.297 42.059 -0.573 0.000 0.910 45 L HN 0.090 nan 8.230 nan 0.000 0.437 46 K N -1.846 118.322 120.400 -0.388 0.000 2.103 46 K HA -0.090 4.240 4.320 0.017 0.000 0.204 46 K C -0.517 175.712 176.600 -0.618 0.000 1.052 46 K CA 0.799 56.793 56.287 -0.489 0.000 0.945 46 K CB 0.050 32.125 32.500 -0.708 0.000 0.722 46 K HN 0.250 nan 8.250 nan 0.000 0.443 47 Y N 0.166 120.350 120.300 -0.194 0.000 2.350 47 Y HA 0.337 4.898 4.550 0.017 0.000 0.338 47 Y C -0.987 174.845 175.900 -0.114 0.000 0.961 47 Y CA -1.707 56.293 58.100 -0.167 0.000 1.100 47 Y CB 1.826 40.115 38.460 -0.284 0.000 1.179 47 Y HN -0.080 nan 8.280 nan 0.000 0.454 48 D N 1.571 122.022 120.400 0.084 0.000 2.736 48 D HA 0.179 4.829 4.640 0.017 0.000 0.243 48 D C 0.310 176.635 176.300 0.041 0.000 1.304 48 D CA -0.162 53.858 54.000 0.033 0.000 0.934 48 D CB 2.121 42.921 40.800 -0.000 0.000 1.382 48 D HN 0.593 nan 8.370 nan 0.000 0.571 49 T N 2.921 117.495 114.554 0.034 0.000 2.635 49 T HA -0.141 4.219 4.350 0.017 0.000 0.267 49 T C 1.819 176.527 174.700 0.013 0.000 1.040 49 T CA 1.259 63.376 62.100 0.029 0.000 1.156 49 T CB 0.085 68.970 68.868 0.028 0.000 0.863 49 T HN 0.461 nan 8.240 nan 0.000 0.430 50 M N 0.344 119.943 119.600 -0.003 0.000 2.486 50 M HA 0.184 4.674 4.480 0.017 0.000 0.264 50 M C 1.880 178.175 176.300 -0.009 0.000 1.125 50 M CA 0.953 56.243 55.300 -0.016 0.000 1.144 50 M CB -0.568 32.007 32.600 -0.041 0.000 1.353 50 M HN 0.147 nan 8.290 nan 0.000 0.466 51 Q N 0.276 120.076 119.800 -0.001 0.000 2.356 51 Q HA 0.358 4.709 4.340 0.017 0.000 0.205 51 Q C 0.814 176.824 176.000 0.017 0.000 0.901 51 Q CA 0.544 56.351 55.803 0.006 0.000 0.938 51 Q CB 0.714 29.457 28.738 0.009 0.000 1.081 51 Q HN 0.563 nan 8.270 nan 0.000 0.517 52 G N 1.720 110.534 108.800 0.023 0.000 2.712 52 G HA2 -0.224 3.746 3.960 0.017 0.000 0.683 52 G HA3 -0.224 3.746 3.960 0.017 0.000 0.683 52 G C -0.946 173.980 174.900 0.043 0.000 1.320 52 G CA -0.891 44.228 45.100 0.032 0.000 0.847 52 G HN 0.218 nan 8.290 nan 0.000 0.553 53 R N -0.718 119.808 120.500 0.042 0.000 2.570 53 R HA 0.290 4.640 4.340 0.017 0.000 0.277 53 R C 0.342 176.652 176.300 0.018 0.000 1.039 53 R CA -0.193 55.913 56.100 0.011 0.000 1.065 53 R CB 0.350 30.657 30.300 0.011 0.000 0.964 53 R HN 0.467 nan 8.270 nan 0.000 0.428 54 F N 2.950 122.807 119.950 -0.154 0.000 2.543 54 F HA -0.053 4.483 4.527 0.015 0.000 0.375 54 F C 1.616 177.363 175.800 -0.089 0.000 1.075 54 F CA 0.185 58.121 58.000 -0.106 0.000 1.225 54 F CB 0.801 39.728 39.000 -0.123 0.000 1.099 54 F HN 0.659 nan 8.300 nan 0.000 0.561 55 T N 2.219 116.381 114.554 -0.653 0.000 2.821 55 T HA 0.087 4.447 4.350 0.017 0.000 0.267 55 T C 1.279 175.671 174.700 -0.513 0.000 1.046 55 T CA 0.591 62.405 62.100 -0.477 0.000 1.139 55 T CB -0.967 67.678 68.868 -0.371 0.000 0.871 55 T HN 0.662 nan 8.240 nan 0.000 0.454 56 G N 1.183 109.394 108.800 -0.981 0.000 2.684 56 G HA2 0.393 4.363 3.960 0.017 0.000 0.255 56 G HA3 0.393 4.363 3.960 0.017 0.000 0.255 56 G C -0.503 174.414 174.900 0.028 0.000 1.219 56 G CA -0.637 44.243 45.100 -0.366 0.000 0.901 56 G HN 0.301 nan 8.290 nan 0.000 0.548 57 E N -0.471 119.802 120.200 0.122 0.000 2.200 57 E HA 0.347 4.707 4.350 0.017 0.000 0.283 57 E C -0.523 176.196 176.600 0.199 0.000 1.015 57 E CA -0.313 56.163 56.400 0.128 0.000 0.819 57 E CB 1.782 31.530 29.700 0.079 0.000 1.081 57 E HN 0.083 nan 8.360 nan 0.000 0.397 58 V N 3.597 123.603 119.914 0.153 0.000 2.448 58 V HA 0.309 4.439 4.120 0.017 0.000 0.295 58 V C -0.033 176.114 176.094 0.088 0.000 1.025 58 V CA -0.686 61.688 62.300 0.125 0.000 0.859 58 V CB 1.504 33.332 31.823 0.008 0.000 0.988 58 V HN 0.623 nan 8.190 nan 0.000 0.431 59 E N 3.764 124.035 120.200 0.118 0.000 2.292 59 E HA 0.680 5.040 4.350 0.017 0.000 0.272 59 E C -1.589 175.086 176.600 0.125 0.000 0.881 59 E CA -0.905 55.553 56.400 0.097 0.000 0.754 59 E CB 2.293 32.041 29.700 0.080 0.000 1.201 59 E HN 0.260 nan 8.360 nan 0.000 0.425 60 V N 3.163 123.134 119.914 0.096 0.000 2.530 60 V HA 0.242 4.372 4.120 0.017 0.000 0.282 60 V C 0.626 176.765 176.094 0.075 0.000 1.048 60 V CA -0.181 62.182 62.300 0.106 0.000 0.997 60 V CB 0.732 32.594 31.823 0.065 0.000 0.987 60 V HN 0.654 nan 8.190 nan 0.000 0.477 61 V N 2.083 122.037 119.914 0.068 0.000 3.344 61 V HA 0.683 4.813 4.120 0.017 0.000 0.301 61 V C 0.308 176.406 176.094 0.007 0.000 1.286 61 V CA -0.392 61.923 62.300 0.025 0.000 1.028 61 V CB 1.604 33.429 31.823 0.004 0.000 1.223 61 V HN 0.582 nan 8.190 nan 0.000 0.478 62 D N 0.264 120.654 120.400 -0.018 0.000 2.431 62 D HA 0.154 4.804 4.640 0.017 0.000 0.235 62 D C 2.016 178.273 176.300 -0.072 0.000 0.980 62 D CA 1.350 55.331 54.000 -0.032 0.000 0.912 62 D CB -0.669 40.116 40.800 -0.024 0.000 1.056 62 D HN 0.803 nan 8.370 nan 0.000 0.494 63 G N 0.411 109.159 108.800 -0.087 0.000 2.596 63 G HA2 -0.027 3.943 3.960 0.017 0.000 0.223 63 G HA3 -0.027 3.943 3.960 0.017 0.000 0.223 63 G C 1.027 175.791 174.900 -0.227 0.000 1.120 63 G CA 1.938 46.947 45.100 -0.152 0.000 0.752 63 G HN 0.637 nan 8.290 nan 0.000 0.596 64 G N -1.147 107.559 108.800 -0.156 0.000 2.294 64 G HA2 0.445 4.415 3.960 0.017 0.000 0.061 64 G HA3 0.445 4.415 3.960 0.017 0.000 0.061 64 G C -0.666 174.244 174.900 0.016 0.000 0.835 64 G CA -0.055 44.956 45.100 -0.150 0.000 1.182 64 G HN 0.991 nan 8.290 nan 0.000 0.449 65 F N -0.437 119.446 119.950 -0.112 0.000 2.662 65 F HA 0.927 5.463 4.527 0.015 0.000 0.312 65 F C -0.573 175.205 175.800 -0.036 0.000 1.113 65 F CA -1.526 56.429 58.000 -0.075 0.000 0.951 65 F CB 1.373 40.315 39.000 -0.097 0.000 1.344 65 F HN 0.438 nan 8.300 nan 0.000 0.462 66 R N 0.912 121.502 120.500 0.151 0.000 2.532 66 R HA 0.808 5.158 4.340 0.017 0.000 0.295 66 R C -1.725 174.706 176.300 0.218 0.000 0.968 66 R CA -1.140 55.021 56.100 0.102 0.000 0.916 66 R CB 2.348 32.692 30.300 0.073 0.000 1.124 66 R HN 0.634 nan 8.270 nan 0.000 0.463 67 V N 3.461 123.508 119.914 0.222 0.000 2.443 67 V HA 0.181 4.311 4.120 0.017 0.000 0.293 67 V C -0.212 176.022 176.094 0.234 0.000 1.021 67 V CA -0.905 61.582 62.300 0.311 0.000 0.848 67 V CB 1.302 33.413 31.823 0.480 0.000 0.998 67 V HN 0.961 nan 8.190 nan 0.000 0.424 68 N N 4.145 122.964 118.700 0.198 0.000 2.705 68 N HA -0.243 4.507 4.740 0.017 0.000 0.255 68 N C 1.215 176.777 175.510 0.086 0.000 1.008 68 N CA 0.588 53.712 53.050 0.124 0.000 0.742 68 N CB -0.718 37.838 38.487 0.116 0.000 0.906 68 N HN 1.379 nan 8.380 nan 0.000 0.541 69 G N -1.036 107.812 108.800 0.080 0.000 2.257 69 G HA2 -0.393 3.577 3.960 0.017 0.000 0.267 69 G HA3 -0.393 3.577 3.960 0.017 0.000 0.267 69 G C 0.084 175.009 174.900 0.042 0.000 0.984 69 G CA 0.736 45.867 45.100 0.052 0.000 0.626 69 G HN 0.373 nan 8.290 nan 0.000 0.540 70 K N 1.347 121.780 120.400 0.055 0.000 2.258 70 K HA 0.328 4.658 4.320 0.017 0.000 0.284 70 K C 0.138 176.745 176.600 0.011 0.000 1.051 70 K CA -0.401 55.905 56.287 0.032 0.000 0.923 70 K CB 1.618 34.143 32.500 0.041 0.000 1.046 70 K HN 0.537 nan 8.250 nan 0.000 0.474 71 E N 2.510 122.693 120.200 -0.028 0.000 2.259 71 E HA 0.176 4.536 4.350 0.017 0.000 0.281 71 E C -1.051 175.461 176.600 -0.147 0.000 1.027 71 E CA -0.566 55.783 56.400 -0.084 0.000 0.838 71 E CB 0.984 30.642 29.700 -0.069 0.000 1.066 71 E HN 0.136 nan 8.360 nan 0.000 0.401 72 V N 5.923 125.646 119.914 -0.317 0.000 2.409 72 V HA 0.246 4.376 4.120 0.017 0.000 0.291 72 V C -0.144 175.652 176.094 -0.496 0.000 1.020 72 V CA -1.021 61.019 62.300 -0.434 0.000 0.848 72 V CB 1.457 32.812 31.823 -0.779 0.000 0.990 72 V HN 0.588 nan 8.190 nan 0.000 0.430 73 K N 3.113 123.339 120.400 -0.290 0.000 2.249 73 K HA 0.475 4.805 4.320 0.017 0.000 0.280 73 K C 0.314 176.648 176.600 -0.443 0.000 1.033 73 K CA 0.038 56.117 56.287 -0.346 0.000 0.946 73 K CB 1.641 34.041 32.500 -0.167 0.000 1.005 73 K HN 0.849 nan 8.250 nan 0.000 0.469 74 S N 2.036 117.363 115.700 -0.621 0.000 2.568 74 S HA 0.810 5.290 4.470 0.017 0.000 0.302 74 S C -0.612 173.533 174.600 -0.758 0.000 1.082 74 S CA -0.734 57.208 58.200 -0.429 0.000 1.009 74 S CB 0.874 63.958 63.200 -0.193 0.000 1.069 74 S HN 0.391 nan 8.310 nan 0.000 0.500 75 F N -0.160 119.805 119.950 0.026 0.000 2.664 75 F HA 0.651 5.188 4.527 0.016 0.000 0.317 75 F C 0.656 176.465 175.800 0.015 0.000 1.108 75 F CA -0.967 57.038 58.000 0.009 0.000 0.957 75 F CB 2.416 41.407 39.000 -0.016 0.000 1.365 75 F HN 0.575 nan 8.300 nan 0.000 0.475 76 S N 0.517 116.341 115.700 0.206 0.000 2.665 76 S HA 0.184 4.665 4.470 0.017 0.000 0.235 76 S C -0.929 173.716 174.600 0.075 0.000 1.084 76 S CA -0.259 58.009 58.200 0.112 0.000 1.151 76 S CB -0.147 63.095 63.200 0.070 0.000 1.151 76 S HN 0.339 nan 8.310 nan 0.000 0.461 77 E N 3.010 123.247 120.200 0.061 0.000 2.055 77 E HA 0.277 4.637 4.350 0.017 0.000 0.274 77 E C -1.884 174.717 176.600 0.002 0.000 0.949 77 E CA -2.428 53.967 56.400 -0.010 0.000 0.775 77 E CB 1.417 31.051 29.700 -0.110 0.000 1.097 77 E HN 0.158 nan 8.360 nan 0.000 0.404 78 P HA -0.073 nan 4.420 nan 0.000 0.226 78 P C 0.105 177.442 177.300 0.061 0.000 1.153 78 P CA 0.682 63.796 63.100 0.022 0.000 0.777 78 P CB 0.470 32.154 31.700 -0.027 0.000 0.794 79 D N -0.584 119.827 120.400 0.019 0.000 2.414 79 D HA 0.411 5.061 4.640 0.017 0.000 0.232 79 D C 1.058 177.319 176.300 -0.064 0.000 1.070 79 D CA -0.744 53.279 54.000 0.039 0.000 0.839 79 D CB 1.188 41.984 40.800 -0.007 0.000 1.079 79 D HN -0.168 nan 8.370 nan 0.000 0.521 80 A N 2.901 125.665 122.820 -0.092 0.000 2.015 80 A HA -0.100 4.230 4.320 0.017 0.000 0.219 80 A C 2.063 179.399 177.584 -0.413 0.000 1.163 80 A CA 1.502 53.283 52.037 -0.427 0.000 0.646 80 A CB -0.663 17.704 19.000 -1.056 0.000 0.806 80 A HN 0.640 nan 8.150 nan 0.000 0.448 81 S N -0.063 115.495 115.700 -0.238 0.000 2.440 81 S HA -0.139 4.342 4.470 0.017 0.000 0.238 81 S C 1.469 175.938 174.600 -0.218 0.000 1.010 81 S CA 1.356 59.447 58.200 -0.182 0.000 0.972 81 S CB -0.211 62.937 63.200 -0.086 0.000 0.774 81 S HN 0.483 nan 8.310 nan 0.000 0.501 82 K N 0.731 120.983 120.400 -0.248 0.000 2.426 82 K HA 0.352 4.682 4.320 0.017 0.000 0.193 82 K C 0.355 176.724 176.600 -0.384 0.000 1.028 82 K CA -0.093 56.048 56.287 -0.244 0.000 1.047 82 K CB -0.320 32.076 32.500 -0.174 0.000 0.821 82 K HN 0.443 nan 8.250 nan 0.000 0.513 83 L N 3.463 124.322 121.223 -0.608 0.000 2.426 83 L HA 0.082 4.432 4.340 0.017 0.000 0.271 83 L C -1.655 174.672 176.870 -0.905 0.000 1.169 83 L CA -1.404 52.820 54.840 -1.026 0.000 0.836 83 L CB 0.440 41.457 42.059 -1.737 0.000 1.112 83 L HN -0.114 nan 8.230 nan 0.000 0.465 84 P HA -0.002 nan 4.420 nan 0.000 0.220 84 P C 0.411 177.677 177.300 -0.056 0.000 1.778 84 P CA 0.054 62.934 63.100 -0.365 0.000 0.912 84 P CB -0.258 31.268 31.700 -0.289 0.000 1.861 85 W N 1.585 122.800 121.300 -0.142 0.000 2.425 85 W HA -0.140 4.532 4.660 0.019 0.000 0.277 85 W C 2.258 178.748 176.519 -0.049 0.000 1.231 85 W CA 0.283 57.578 57.345 -0.084 0.000 1.248 85 W CB -0.188 29.245 29.460 -0.045 0.000 1.117 85 W HN 0.175 nan 8.180 nan 0.000 0.568 86 K N 0.122 120.626 120.400 0.172 0.000 2.097 86 K HA -0.160 4.170 4.320 0.017 0.000 0.205 86 K C 1.143 177.790 176.600 0.079 0.000 1.050 86 K CA 1.891 58.237 56.287 0.098 0.000 0.938 86 K CB -0.506 32.026 32.500 0.053 0.000 0.718 86 K HN -0.029 nan 8.250 nan 0.000 0.442 87 D N 0.890 121.336 120.400 0.077 0.000 2.269 87 D HA -0.021 4.629 4.640 0.017 0.000 0.208 87 D C 1.681 178.035 176.300 0.090 0.000 0.963 87 D CA 0.857 54.898 54.000 0.069 0.000 0.864 87 D CB 0.182 41.016 40.800 0.057 0.000 0.936 87 D HN 0.283 nan 8.370 nan 0.000 0.505 88 L N -0.530 120.769 121.223 0.127 0.000 2.664 88 L HA 0.149 4.500 4.340 0.017 0.000 0.233 88 L C -0.276 176.629 176.870 0.060 0.000 1.113 88 L CA -0.151 54.760 54.840 0.118 0.000 0.896 88 L CB -0.101 42.076 42.059 0.197 0.000 1.163 88 L HN -0.139 nan 8.230 nan 0.000 0.497 89 N N 1.096 119.830 118.700 0.057 0.000 2.727 89 N HA -0.162 4.588 4.740 0.017 0.000 0.251 89 N C -0.435 175.056 175.510 -0.032 0.000 1.040 89 N CA 0.252 53.313 53.050 0.017 0.000 0.712 89 N CB -0.743 37.748 38.487 0.008 0.000 0.912 89 N HN 0.073 nan 8.380 nan 0.000 0.545 90 I N 0.330 120.862 120.570 -0.062 0.000 2.598 90 I HA -0.015 4.165 4.170 0.017 0.000 0.284 90 I C 1.453 177.476 176.117 -0.156 0.000 1.140 90 I CA 0.317 61.496 61.300 -0.203 0.000 1.420 90 I CB 0.709 38.414 38.000 -0.492 0.000 1.387 90 I HN 0.241 nan 8.210 nan 0.000 0.553 91 D N 5.035 125.343 120.400 -0.154 0.000 2.197 91 D HA 0.053 4.703 4.640 0.017 0.000 0.212 91 D C 0.268 176.488 176.300 -0.134 0.000 0.963 91 D CA 1.314 55.245 54.000 -0.115 0.000 0.864 91 D CB 0.595 41.337 40.800 -0.097 0.000 1.009 91 D HN 0.266 nan 8.370 nan 0.000 0.479 92 V N 1.210 121.014 119.914 -0.182 0.000 2.733 92 V HA 0.274 4.404 4.120 0.017 0.000 0.306 92 V C -0.271 175.660 176.094 -0.272 0.000 1.084 92 V CA -0.888 61.304 62.300 -0.181 0.000 0.905 92 V CB 2.796 34.546 31.823 -0.120 0.000 1.010 92 V HN -0.258 nan 8.190 nan 0.000 0.424 93 V N 5.544 125.273 119.914 -0.309 0.000 2.407 93 V HA 0.411 4.542 4.120 0.017 0.000 0.278 93 V C -0.002 175.955 176.094 -0.228 0.000 1.037 93 V CA -0.457 61.607 62.300 -0.394 0.000 0.900 93 V CB 1.602 33.042 31.823 -0.637 0.000 0.983 93 V HN 0.649 nan 8.190 nan 0.000 0.459 94 L N 4.384 125.518 121.223 -0.149 0.000 2.283 94 L HA 0.386 4.736 4.340 0.017 0.000 0.287 94 L C 0.288 177.153 176.870 -0.009 0.000 1.073 94 L CA -0.283 54.533 54.840 -0.040 0.000 0.822 94 L CB 0.856 42.928 42.059 0.021 0.000 1.186 94 L HN 0.623 nan 8.230 nan 0.000 0.436 95 E N 3.156 123.365 120.200 0.015 0.000 2.001 95 E HA 0.181 4.541 4.350 0.017 0.000 0.279 95 E C -0.546 176.154 176.600 0.166 0.000 1.045 95 E CA -0.414 56.035 56.400 0.081 0.000 0.833 95 E CB 0.463 30.228 29.700 0.108 0.000 1.077 95 E HN 0.551 nan 8.360 nan 0.000 0.397 96 C N 3.382 122.798 119.300 0.193 0.000 2.849 96 C HA 0.181 4.651 4.460 0.017 0.000 0.271 96 C C 1.623 176.742 174.990 0.216 0.000 1.519 96 C CA 0.214 59.349 59.018 0.194 0.000 1.783 96 C CB -1.252 26.597 27.740 0.183 0.000 2.869 96 C HN 0.815 nan 8.230 nan 0.000 0.527 97 T N -2.639 112.084 114.554 0.281 0.000 3.035 97 T HA 0.278 4.639 4.350 0.017 0.000 0.259 97 T C 1.854 176.706 174.700 0.254 0.000 1.078 97 T CA 1.526 63.839 62.100 0.355 0.000 1.132 97 T CB -0.082 69.109 68.868 0.539 0.000 0.900 97 T HN 1.006 nan 8.240 nan 0.000 0.480 98 G N 0.721 109.606 108.800 0.141 0.000 2.199 98 G HA2 -0.246 3.725 3.960 0.017 0.000 0.254 98 G HA3 -0.246 3.725 3.960 0.017 0.000 0.254 98 G C 0.436 175.187 174.900 -0.249 0.000 0.982 98 G CA 0.263 45.302 45.100 -0.102 0.000 0.632 98 G HN 0.563 nan 8.290 nan 0.000 0.529 99 F N -0.467 119.577 119.950 0.158 0.000 2.653 99 F HA 0.511 5.049 4.527 0.019 0.000 0.304 99 F C 1.015 176.723 175.800 -0.154 0.000 1.092 99 F CA -0.155 57.851 58.000 0.010 0.000 1.279 99 F CB 0.479 39.453 39.000 -0.042 0.000 1.044 99 F HN 0.208 nan 8.300 nan 0.000 0.564 100 Y N -0.702 119.719 120.300 0.200 0.000 2.666 100 Y HA 0.115 4.675 4.550 0.015 0.000 0.264 100 Y C 1.056 177.033 175.900 0.127 0.000 1.054 100 Y CA -0.754 57.446 58.100 0.166 0.000 1.121 100 Y CB 0.017 38.599 38.460 0.204 0.000 1.190 100 Y HN -0.094 nan 8.280 nan 0.000 0.587 101 T N -2.382 112.276 114.554 0.174 0.000 4.099 101 T HA 0.249 4.609 4.350 0.017 0.000 0.223 101 T C -0.434 174.328 174.700 0.103 0.000 0.968 101 T CA -0.051 62.124 62.100 0.126 0.000 0.966 101 T CB -0.439 68.467 68.868 0.063 0.000 1.328 101 T HN 0.359 nan 8.240 nan 0.000 0.783 102 D N -0.488 119.991 120.400 0.132 0.000 2.886 102 D HA 0.228 4.878 4.640 0.017 0.000 0.216 102 D C 0.801 177.176 176.300 0.125 0.000 1.256 102 D CA -0.828 53.234 54.000 0.104 0.000 0.844 102 D CB 1.614 42.462 40.800 0.080 0.000 1.669 102 D HN -0.006 nan 8.370 nan 0.000 0.513 103 K N 1.998 122.459 120.400 0.101 0.000 2.034 103 K HA -0.220 4.111 4.320 0.017 0.000 0.214 103 K C 0.646 177.312 176.600 0.110 0.000 1.051 103 K CA 1.969 58.318 56.287 0.102 0.000 0.931 103 K CB -0.013 32.534 32.500 0.078 0.000 0.715 103 K HN 0.510 nan 8.250 nan 0.000 0.446 104 D N 0.402 120.857 120.400 0.092 0.000 2.117 104 D HA -0.134 4.517 4.640 0.017 0.000 0.197 104 D C 1.887 178.255 176.300 0.113 0.000 0.987 104 D CA 1.168 55.220 54.000 0.086 0.000 0.829 104 D CB -0.044 40.793 40.800 0.062 0.000 0.961 104 D HN 0.270 nan 8.370 nan 0.000 0.460 105 K N 0.489 120.969 120.400 0.133 0.000 2.057 105 K HA -0.053 4.277 4.320 0.017 0.000 0.207 105 K C 2.059 178.870 176.600 0.350 0.000 1.049 105 K CA 1.162 57.565 56.287 0.193 0.000 0.931 105 K CB -0.065 32.510 32.500 0.124 0.000 0.714 105 K HN 0.014 nan 8.250 nan 0.000 0.440 106 A N 0.699 123.707 122.820 0.312 0.000 2.067 106 A HA -0.177 4.153 4.320 0.017 0.000 0.219 106 A C 1.913 179.630 177.584 0.221 0.000 1.158 106 A CA 1.083 53.303 52.037 0.306 0.000 0.661 106 A CB -0.306 18.858 19.000 0.273 0.000 0.801 106 A HN 0.245 nan 8.150 nan 0.000 0.452 107 Q N -0.249 119.650 119.800 0.165 0.000 2.308 107 Q HA -0.133 4.217 4.340 0.017 0.000 0.209 107 Q C 2.017 178.075 176.000 0.098 0.000 0.985 107 Q CA 1.422 57.300 55.803 0.124 0.000 0.881 107 Q CB -0.571 28.224 28.738 0.095 0.000 0.917 107 Q HN 0.679 nan 8.270 nan 0.000 0.443 108 A N -0.263 122.594 122.820 0.062 0.000 1.948 108 A HA -0.261 4.069 4.320 0.017 0.000 0.220 108 A C 1.630 179.168 177.584 -0.076 0.000 1.177 108 A CA 1.797 53.813 52.037 -0.034 0.000 0.636 108 A CB -0.762 18.199 19.000 -0.065 0.000 0.815 108 A HN 0.497 nan 8.150 nan 0.000 0.449 109 H N -0.704 118.402 119.070 0.060 0.000 2.428 109 H HA -0.024 4.543 4.556 0.018 0.000 0.296 109 H C 2.081 177.533 175.328 0.206 0.000 1.062 109 H CA 1.397 57.554 56.048 0.182 0.000 1.350 109 H CB -0.102 29.785 29.762 0.208 0.000 1.403 109 H HN 0.393 nan 8.280 nan 0.000 0.533 110 I N 1.045 121.756 120.570 0.235 0.000 2.202 110 I HA -0.169 4.011 4.170 0.017 0.000 0.242 110 I C 2.146 178.331 176.117 0.112 0.000 1.091 110 I CA 0.876 62.268 61.300 0.153 0.000 1.368 110 I CB -1.040 37.025 38.000 0.109 0.000 1.058 110 I HN 0.218 nan 8.210 nan 0.000 0.410 111 E N 1.206 121.453 120.200 0.077 0.000 2.097 111 E HA -0.209 4.151 4.350 0.017 0.000 0.196 111 E C 2.214 178.833 176.600 0.032 0.000 1.000 111 E CA 1.575 57.998 56.400 0.039 0.000 0.804 111 E CB -0.159 29.549 29.700 0.012 0.000 0.740 111 E HN 0.501 nan 8.360 nan 0.000 0.454 112 A N -0.259 122.583 122.820 0.038 0.000 2.119 112 A HA 0.108 4.438 4.320 0.017 0.000 0.217 112 A C 1.799 179.444 177.584 0.102 0.000 1.153 112 A CA 1.275 53.300 52.037 -0.019 0.000 0.692 112 A CB -0.079 18.799 19.000 -0.203 0.000 0.799 112 A HN 0.403 nan 8.150 nan 0.000 0.458 113 G N -2.933 105.976 108.800 0.182 0.000 2.227 113 G HA2 0.241 4.211 3.960 0.017 0.000 0.168 113 G HA3 0.241 4.211 3.960 0.017 0.000 0.168 113 G C 0.329 175.343 174.900 0.190 0.000 1.006 113 G CA 0.040 45.243 45.100 0.171 0.000 0.684 113 G HN 1.365 nan 8.290 nan 0.000 0.489 114 A N 0.173 123.146 122.820 0.256 0.000 2.407 114 A HA 0.731 5.061 4.320 0.017 0.000 0.248 114 A C 1.186 178.799 177.584 0.048 0.000 1.082 114 A CA 1.010 53.096 52.037 0.082 0.000 0.785 114 A CB 0.502 19.514 19.000 0.021 0.000 1.020 114 A HN 0.296 nan 8.150 nan 0.000 0.489 115 K N 0.124 120.517 120.400 -0.011 0.000 2.166 115 K HA 0.061 4.391 4.320 0.017 0.000 0.201 115 K C -0.022 176.578 176.600 0.001 0.000 1.052 115 K CA 1.134 57.419 56.287 -0.003 0.000 0.969 115 K CB 0.071 32.559 32.500 -0.021 0.000 0.761 115 K HN 0.680 nan 8.250 nan 0.000 0.459 116 K N 0.156 120.543 120.400 -0.022 0.000 2.551 116 K HA 0.391 4.721 4.320 0.017 0.000 0.269 116 K C -1.556 175.021 176.600 -0.037 0.000 0.949 116 K CA -0.791 55.490 56.287 -0.011 0.000 0.849 116 K CB 2.951 35.442 32.500 -0.015 0.000 1.411 116 K HN -0.298 nan 8.250 nan 0.000 0.432 117 V N 2.268 122.179 119.914 -0.005 0.000 2.483 117 V HA 0.351 4.481 4.120 0.017 0.000 0.297 117 V C -1.117 174.982 176.094 0.008 0.000 1.027 117 V CA -0.894 61.393 62.300 -0.022 0.000 0.855 117 V CB 1.452 33.306 31.823 0.052 0.000 0.995 117 V HN 0.566 nan 8.190 nan 0.000 0.424 118 L N 6.749 127.967 121.223 -0.010 0.000 2.287 118 L HA 0.656 5.006 4.340 0.017 0.000 0.287 118 L C -0.485 176.420 176.870 0.059 0.000 1.022 118 L CA 0.135 54.993 54.840 0.031 0.000 0.814 118 L CB 1.064 43.135 42.059 0.020 0.000 1.217 118 L HN 0.551 nan 8.230 nan 0.000 0.420 119 I N 3.882 124.512 120.570 0.100 0.000 2.365 119 I HA 0.227 4.407 4.170 0.017 0.000 0.291 119 I C 0.845 177.068 176.117 0.175 0.000 1.004 119 I CA -0.216 61.165 61.300 0.135 0.000 1.311 119 I CB 1.679 39.766 38.000 0.145 0.000 1.401 119 I HN 0.794 nan 8.210 nan 0.000 0.491 120 S N 5.096 120.915 115.700 0.199 0.000 2.930 120 S HA 0.636 5.116 4.470 0.017 0.000 0.257 120 S C 0.073 174.808 174.600 0.225 0.000 1.208 120 S CA -0.214 58.172 58.200 0.311 0.000 1.233 120 S CB -0.360 63.017 63.200 0.295 0.000 0.900 120 S HN 0.772 nan 8.310 nan 0.000 0.472 121 A N 0.777 123.705 122.820 0.180 0.000 2.515 121 A HA 0.747 5.077 4.320 0.017 0.000 0.292 121 A C -3.301 174.338 177.584 0.091 0.000 1.065 121 A CA -1.524 50.550 52.037 0.062 0.000 0.641 121 A CB -0.018 18.991 19.000 0.014 0.000 1.306 121 A HN 0.288 nan 8.150 nan 0.000 0.441 122 P HA 0.444 nan 4.420 nan 0.000 0.268 122 P C -0.467 176.867 177.300 0.057 0.000 1.208 122 P CA 0.516 63.649 63.100 0.055 0.000 0.777 122 P CB 0.834 32.552 31.700 0.030 0.000 0.875 123 A N 1.062 123.919 122.820 0.061 0.000 2.520 123 A HA 0.644 4.974 4.320 0.017 0.000 0.298 123 A C -0.204 177.413 177.584 0.055 0.000 1.051 123 A CA -0.474 51.602 52.037 0.065 0.000 0.690 123 A CB 0.741 19.794 19.000 0.088 0.000 1.281 123 A HN 0.523 nan 8.150 nan 0.000 0.402 124 T N -0.201 114.383 114.554 0.050 0.000 2.868 124 T HA 0.731 5.091 4.350 0.017 0.000 0.292 124 T C 0.718 175.448 174.700 0.050 0.000 1.028 124 T CA 0.317 62.443 62.100 0.043 0.000 1.059 124 T CB 1.184 70.074 68.868 0.036 0.000 0.991 124 T HN 2.636 nan 8.240 nan 0.000 0.531 125 G N 1.274 110.100 108.800 0.043 0.000 2.462 125 G HA2 0.131 4.101 3.960 0.017 0.000 0.685 125 G HA3 0.131 4.101 3.960 0.017 0.000 0.685 125 G C -1.230 173.695 174.900 0.041 0.000 1.295 125 G CA -0.430 44.697 45.100 0.044 0.000 0.941 125 G HN 1.144 nan 8.290 nan 0.000 0.554 126 D N 0.497 120.920 120.400 0.040 0.000 2.435 126 D HA 0.461 5.111 4.640 0.017 0.000 0.230 126 D C 0.463 176.789 176.300 0.042 0.000 1.215 126 D CA 0.027 54.049 54.000 0.036 0.000 0.947 126 D CB 0.616 41.435 40.800 0.031 0.000 1.048 126 D HN 0.536 nan 8.370 nan 0.000 0.512 127 L N 0.691 121.941 121.223 0.044 0.000 2.350 127 L HA 0.418 4.768 4.340 0.017 0.000 0.260 127 L C 0.310 177.208 176.870 0.047 0.000 1.015 127 L CA -1.209 53.662 54.840 0.051 0.000 0.821 127 L CB 2.550 44.645 42.059 0.061 0.000 1.370 127 L HN 0.045 nan 8.230 nan 0.000 0.416 128 K N 0.663 121.093 120.400 0.051 0.000 2.174 128 K HA 0.441 4.771 4.320 0.017 0.000 0.275 128 K C -0.808 175.826 176.600 0.057 0.000 1.015 128 K CA -0.392 55.924 56.287 0.048 0.000 0.933 128 K CB 1.393 33.923 32.500 0.050 0.000 1.025 128 K HN 0.409 nan 8.250 nan 0.000 0.463 129 T N 3.724 118.308 114.554 0.050 0.000 2.809 129 T HA 0.395 4.755 4.350 0.017 0.000 0.296 129 T C -0.416 174.317 174.700 0.055 0.000 1.015 129 T CA -0.620 61.516 62.100 0.059 0.000 0.954 129 T CB 0.337 69.236 68.868 0.052 0.000 0.950 129 T HN 0.269 nan 8.240 nan 0.000 0.450 130 I N 3.845 124.458 120.570 0.073 0.000 2.406 130 I HA 0.403 4.583 4.170 0.017 0.000 0.290 130 I C -0.253 175.912 176.117 0.079 0.000 0.999 130 I CA -0.935 60.407 61.300 0.070 0.000 1.124 130 I CB 1.832 39.891 38.000 0.097 0.000 1.289 130 I HN 0.285 nan 8.210 nan 0.000 0.441 131 V N 7.028 126.975 119.914 0.056 0.000 2.328 131 V HA 0.255 4.385 4.120 0.017 0.000 0.278 131 V C 0.020 176.167 176.094 0.089 0.000 1.021 131 V CA -0.719 61.621 62.300 0.066 0.000 0.838 131 V CB 1.350 33.188 31.823 0.026 0.000 0.999 131 V HN 0.497 nan 8.190 nan 0.000 0.447 132 F N 6.083 126.029 119.950 -0.007 0.000 2.607 132 F HA 0.100 4.618 4.527 -0.015 0.000 0.374 132 F C 1.455 177.300 175.800 0.074 0.000 1.104 132 F CA 0.923 58.920 58.000 -0.005 0.000 1.296 132 F CB 0.199 39.125 39.000 -0.123 0.000 1.085 132 F HN 0.734 nan 8.300 nan 0.000 0.584 133 N N 2.299 120.752 118.700 -0.413 0.000 2.863 133 N HA -0.224 4.526 4.740 0.017 0.000 0.245 133 N C 0.657 176.097 175.510 -0.117 0.000 1.001 133 N CA 1.520 54.463 53.050 -0.178 0.000 0.901 133 N CB -1.109 37.373 38.487 -0.008 0.000 1.124 133 N HN 0.750 nan 8.380 nan 0.000 0.582 134 T N -0.711 113.769 114.554 -0.124 0.000 3.151 134 T HA 0.090 4.450 4.350 0.017 0.000 0.239 134 T C 1.153 175.739 174.700 -0.190 0.000 0.979 134 T CA 0.921 62.938 62.100 -0.139 0.000 1.194 134 T CB 0.178 68.983 68.868 -0.104 0.000 0.982 134 T HN 0.445 nan 8.240 nan 0.000 0.428 135 N N 1.326 119.917 118.700 -0.181 0.000 2.307 135 N HA -0.009 4.741 4.740 0.017 0.000 0.248 135 N C 0.991 176.360 175.510 -0.234 0.000 1.322 135 N CA -0.176 52.751 53.050 -0.205 0.000 0.861 135 N CB -0.760 37.661 38.487 -0.108 0.000 1.303 135 N HN 0.588 nan 8.380 nan 0.000 0.498 136 H N 0.115 118.996 119.070 -0.315 0.000 2.489 136 H HA -0.041 4.495 4.556 -0.034 0.000 0.295 136 H C 0.503 175.638 175.328 -0.322 0.000 1.082 136 H CA 0.960 56.794 56.048 -0.358 0.000 1.295 136 H CB -0.028 29.343 29.762 -0.651 0.000 1.380 136 H HN 0.324 nan 8.280 nan 0.000 0.548 137 Q N 0.648 120.054 119.800 -0.657 0.000 2.488 137 Q HA -0.040 4.310 4.340 0.017 0.000 0.211 137 Q C 1.608 177.551 176.000 -0.095 0.000 0.967 137 Q CA 0.440 56.044 55.803 -0.332 0.000 0.926 137 Q CB 0.160 28.669 28.738 -0.382 0.000 0.992 137 Q HN 0.680 nan 8.270 nan 0.000 0.506 138 E N 0.370 120.518 120.200 -0.088 0.000 2.268 138 E HA -0.068 4.293 4.350 0.017 0.000 0.195 138 E C -0.081 176.545 176.600 0.043 0.000 0.995 138 E CA 0.260 56.648 56.400 -0.020 0.000 0.836 138 E CB 0.159 29.844 29.700 -0.024 0.000 0.763 138 E HN 0.323 nan 8.360 nan 0.000 0.491 139 L N 1.800 123.087 121.223 0.107 0.000 2.313 139 L HA 0.024 4.375 4.340 0.017 0.000 0.282 139 L C 0.623 177.587 176.870 0.156 0.000 1.092 139 L CA -0.325 54.611 54.840 0.161 0.000 0.831 139 L CB 0.752 42.974 42.059 0.272 0.000 1.159 139 L HN 0.079 nan 8.230 nan 0.000 0.442 140 D N 0.167 120.620 120.400 0.089 0.000 2.389 140 D HA 0.146 4.796 4.640 0.017 0.000 0.206 140 D C 1.260 177.577 176.300 0.028 0.000 1.055 140 D CA 0.542 54.576 54.000 0.057 0.000 0.856 140 D CB 0.738 41.560 40.800 0.037 0.000 0.957 140 D HN 0.652 nan 8.370 nan 0.000 0.509 141 G N 0.171 108.988 108.800 0.028 0.000 2.213 141 G HA2 -0.326 3.644 3.960 0.017 0.000 0.226 141 G HA3 -0.326 3.644 3.960 0.017 0.000 0.226 141 G C 1.184 176.088 174.900 0.007 0.000 0.992 141 G CA 0.536 45.636 45.100 0.000 0.000 0.632 141 G HN 0.673 nan 8.290 nan 0.000 0.511 142 S N 0.077 115.788 115.700 0.017 0.000 2.548 142 S HA 0.354 4.835 4.470 0.017 0.000 0.215 142 S C 0.634 175.249 174.600 0.025 0.000 0.976 142 S CA 0.878 59.088 58.200 0.018 0.000 0.908 142 S CB 0.318 63.528 63.200 0.017 0.000 0.781 142 S HN 0.458 nan 8.310 nan 0.000 0.519 143 E N 1.563 121.783 120.200 0.033 0.000 2.442 143 E HA 0.197 4.557 4.350 0.017 0.000 0.262 143 E C 0.955 177.577 176.600 0.037 0.000 1.004 143 E CA 0.474 56.898 56.400 0.040 0.000 0.928 143 E CB 0.681 30.412 29.700 0.052 0.000 0.937 143 E HN 0.259 nan 8.360 nan 0.000 0.446 144 T N 1.247 115.826 114.554 0.042 0.000 3.021 144 T HA 0.139 4.500 4.350 0.017 0.000 0.245 144 T C 0.148 174.879 174.700 0.053 0.000 1.028 144 T CA 0.145 62.272 62.100 0.044 0.000 1.139 144 T CB 0.441 69.338 68.868 0.048 0.000 0.884 144 T HN 0.164 nan 8.240 nan 0.000 0.457 145 V N 2.458 122.409 119.914 0.061 0.000 2.577 145 V HA 0.667 4.797 4.120 0.017 0.000 0.303 145 V C -0.881 175.256 176.094 0.072 0.000 1.042 145 V CA -0.822 61.522 62.300 0.073 0.000 0.872 145 V CB 1.864 33.741 31.823 0.090 0.000 0.998 145 V HN 0.168 nan 8.190 nan 0.000 0.423 146 V N 2.824 122.782 119.914 0.073 0.000 2.823 146 V HA 0.637 4.767 4.120 0.017 0.000 0.312 146 V C -0.003 176.144 176.094 0.089 0.000 1.072 146 V CA -0.590 61.757 62.300 0.078 0.000 0.937 146 V CB 2.383 34.253 31.823 0.079 0.000 1.013 146 V HN 0.852 nan 8.190 nan 0.000 0.430 147 S N 1.698 117.453 115.700 0.092 0.000 2.489 147 S HA 0.548 5.028 4.470 0.017 0.000 0.291 147 S C 0.961 175.632 174.600 0.119 0.000 1.151 147 S CA 0.170 58.436 58.200 0.109 0.000 1.082 147 S CB 1.402 64.663 63.200 0.101 0.000 1.019 147 S HN 1.130 nan 8.310 nan 0.000 0.492 148 G N 2.503 111.396 108.800 0.156 0.000 3.233 148 G HA2 0.501 4.471 3.960 0.017 0.000 0.227 148 G HA3 0.501 4.471 3.960 0.017 0.000 0.227 148 G C 0.799 175.850 174.900 0.253 0.000 1.175 148 G CA 0.360 45.553 45.100 0.155 0.000 0.781 148 G HN 1.594 nan 8.290 nan 0.000 0.542 149 A N -0.315 122.636 122.820 0.219 0.000 6.219 149 A HA 0.057 4.387 4.320 0.017 0.000 0.263 149 A C 0.913 178.660 177.584 0.272 0.000 2.100 149 A CA 0.880 53.036 52.037 0.199 0.000 0.709 149 A CB -1.605 17.485 19.000 0.150 0.000 1.081 149 A HN 1.942 nan 8.150 nan 0.000 0.372 150 S N -1.163 114.634 115.700 0.161 0.000 2.718 150 S HA 0.685 5.165 4.470 0.017 0.000 0.300 150 S C 1.297 175.937 174.600 0.066 0.000 1.117 150 S CA 0.581 58.773 58.200 -0.014 0.000 1.002 150 S CB 1.565 64.744 63.200 -0.036 0.000 1.092 150 S HN 2.416 nan 8.310 nan 0.000 0.542 151 S N 1.026 116.655 115.700 -0.119 0.000 2.353 151 S HA -0.169 4.311 4.470 0.017 0.000 0.222 151 S C 1.734 176.304 174.600 -0.050 0.000 1.035 151 S CA 1.857 60.151 58.200 0.157 0.000 1.025 151 S CB -1.870 61.478 63.200 0.246 0.000 0.902 151 S HN 0.795 nan 8.310 nan 0.000 0.440 152 T N 2.393 116.903 114.554 -0.074 0.000 2.635 152 T HA -0.117 4.243 4.350 0.017 0.000 0.267 152 T C 2.046 176.598 174.700 -0.247 0.000 1.040 152 T CA 2.124 64.058 62.100 -0.278 0.000 1.156 152 T CB -1.291 67.560 68.868 -0.029 0.000 0.863 152 T HN 0.644 nan 8.240 nan 0.000 0.430 153 T N 2.412 116.911 114.554 -0.092 0.000 2.759 153 T HA -0.119 4.241 4.350 0.017 0.000 0.269 153 T C 1.918 176.584 174.700 -0.058 0.000 1.042 153 T CA 0.979 63.047 62.100 -0.052 0.000 1.140 153 T CB -0.349 68.522 68.868 0.006 0.000 0.864 153 T HN 0.415 nan 8.240 nan 0.000 0.455 154 N N 1.017 119.703 118.700 -0.023 0.000 2.270 154 N HA -0.073 4.677 4.740 0.017 0.000 0.181 154 N C 2.247 177.713 175.510 -0.074 0.000 1.016 154 N CA 1.440 54.494 53.050 0.007 0.000 0.870 154 N CB -0.115 38.452 38.487 0.133 0.000 0.979 154 N HN 0.543 nan 8.380 nan 0.000 0.431 155 S N 0.582 116.120 115.700 -0.270 0.000 2.406 155 S HA -0.059 4.421 4.470 0.017 0.000 0.228 155 S C 1.924 176.429 174.600 -0.159 0.000 1.020 155 S CA 0.429 58.459 58.200 -0.282 0.000 0.965 155 S CB -0.193 62.521 63.200 -0.810 0.000 0.798 155 S HN 0.202 nan 8.310 nan 0.000 0.488 156 L N 1.612 122.731 121.223 -0.175 0.000 2.200 156 L HA 0.513 4.863 4.340 0.017 0.000 0.200 156 L C 2.616 179.417 176.870 -0.115 0.000 1.072 156 L CA 1.309 56.082 54.840 -0.112 0.000 0.787 156 L CB -1.223 40.778 42.059 -0.097 0.000 0.957 156 L HN 0.244 nan 8.230 nan 0.000 0.459 157 A N 1.266 124.018 122.820 -0.114 0.000 1.915 157 A HA -0.176 4.154 4.320 0.017 0.000 0.220 157 A C -0.055 177.409 177.584 -0.199 0.000 1.198 157 A CA 2.412 54.377 52.037 -0.120 0.000 0.647 157 A CB -2.348 16.600 19.000 -0.087 0.000 0.825 157 A HN 0.534 nan 8.150 nan 0.000 0.456 158 P HA -0.055 nan 4.420 nan 0.000 0.219 158 P C 1.626 178.573 177.300 -0.589 0.000 1.150 158 P CA 1.371 64.133 63.100 -0.563 0.000 0.814 158 P CB -0.243 30.829 31.700 -1.046 0.000 0.787 159 V N 1.280 120.932 119.914 -0.436 0.000 2.270 159 V HA -0.214 3.916 4.120 0.017 0.000 0.245 159 V C 2.876 178.936 176.094 -0.056 0.000 1.043 159 V CA 2.371 64.596 62.300 -0.126 0.000 1.014 159 V CB -1.809 30.074 31.823 0.100 0.000 0.645 159 V HN 0.089 nan 8.190 nan 0.000 0.447 160 A N 0.031 122.813 122.820 -0.063 0.000 1.940 160 A HA -0.298 4.032 4.320 0.017 0.000 0.219 160 A C 2.329 179.888 177.584 -0.042 0.000 1.176 160 A CA 2.362 54.381 52.037 -0.031 0.000 0.631 160 A CB -0.539 18.439 19.000 -0.037 0.000 0.814 160 A HN 0.581 nan 8.150 nan 0.000 0.446 161 K N -0.335 120.011 120.400 -0.090 0.000 2.057 161 K HA -0.092 4.238 4.320 0.017 0.000 0.207 161 K C 1.728 178.287 176.600 -0.069 0.000 1.049 161 K CA 1.673 57.908 56.287 -0.087 0.000 0.931 161 K CB -0.266 32.162 32.500 -0.120 0.000 0.714 161 K HN 0.213 nan 8.250 nan 0.000 0.440 162 V N 1.701 121.573 119.914 -0.069 0.000 2.307 162 V HA -0.231 3.899 4.120 0.017 0.000 0.245 162 V C 2.343 178.447 176.094 0.017 0.000 1.045 162 V CA 1.565 63.842 62.300 -0.039 0.000 1.024 162 V CB -0.399 31.421 31.823 -0.005 0.000 0.651 162 V HN 0.322 nan 8.190 nan 0.000 0.449 163 L N 0.367 121.647 121.223 0.095 0.000 2.043 163 L HA -0.249 4.101 4.340 0.017 0.000 0.212 163 L C 2.438 179.404 176.870 0.161 0.000 1.075 163 L CA 2.259 57.234 54.840 0.225 0.000 0.752 163 L CB -0.692 41.463 42.059 0.160 0.000 0.891 163 L HN 0.441 nan 8.230 nan 0.000 0.432 164 N N -0.323 118.410 118.700 0.055 0.000 2.171 164 N HA -0.174 4.576 4.740 0.017 0.000 0.184 164 N C 1.487 176.984 175.510 -0.021 0.000 1.021 164 N CA 1.286 54.350 53.050 0.024 0.000 0.854 164 N CB 0.028 38.514 38.487 -0.001 0.000 0.994 164 N HN 0.160 nan 8.380 nan 0.000 0.426 165 D N 0.020 120.384 120.400 -0.060 0.000 2.117 165 D HA -0.114 4.536 4.640 0.017 0.000 0.197 165 D C 0.952 177.149 176.300 -0.172 0.000 0.987 165 D CA 1.146 55.085 54.000 -0.101 0.000 0.829 165 D CB -0.295 40.442 40.800 -0.105 0.000 0.961 165 D HN 0.368 nan 8.370 nan 0.000 0.460 166 D N -1.572 118.653 120.400 -0.292 0.000 2.271 166 D HA 0.040 4.690 4.640 0.017 0.000 0.206 166 D C 1.085 176.960 176.300 -0.708 0.000 0.967 166 D CA 0.475 54.101 54.000 -0.623 0.000 0.867 166 D CB 0.119 40.326 40.800 -0.988 0.000 0.960 166 D HN 0.229 nan 8.370 nan 0.000 0.509 167 F N -0.745 119.195 119.950 -0.017 0.000 2.831 167 F HA 0.369 4.904 4.527 0.013 0.000 0.334 167 F C 0.912 176.706 175.800 -0.010 0.000 1.071 167 F CA -0.022 57.972 58.000 -0.011 0.000 1.172 167 F CB 0.603 39.600 39.000 -0.005 0.000 1.054 167 F HN -0.129 nan 8.300 nan 0.000 0.572 168 G N 2.551 111.420 108.800 0.115 0.000 3.429 168 G HA2 -0.166 3.804 3.960 0.017 0.000 0.605 168 G HA3 -0.166 3.804 3.960 0.017 0.000 0.605 168 G C -0.965 173.983 174.900 0.080 0.000 0.973 168 G CA -0.724 44.418 45.100 0.071 0.000 0.774 168 G HN 0.237 nan 8.290 nan 0.000 0.422 169 L N 4.180 125.436 121.223 0.055 0.000 2.313 169 L HA 0.580 4.930 4.340 0.017 0.000 0.282 169 L C 1.226 178.112 176.870 0.026 0.000 1.092 169 L CA 0.098 54.964 54.840 0.044 0.000 0.831 169 L CB 1.423 43.502 42.059 0.033 0.000 1.159 169 L HN 0.416 nan 8.230 nan 0.000 0.442 170 V N 4.032 123.960 119.914 0.023 0.000 2.326 170 V HA 0.130 4.260 4.120 0.017 0.000 0.238 170 V C 0.589 176.688 176.094 0.009 0.000 1.038 170 V CA 1.251 63.559 62.300 0.014 0.000 1.032 170 V CB -0.399 31.431 31.823 0.012 0.000 0.675 170 V HN 0.943 nan 8.190 nan 0.000 0.467 171 E N -1.042 119.163 120.200 0.008 0.000 2.423 171 E HA 0.598 4.958 4.350 0.017 0.000 0.280 171 E C -0.762 175.840 176.600 0.003 0.000 1.030 171 E CA -0.519 55.884 56.400 0.004 0.000 0.812 171 E CB 2.067 31.768 29.700 0.002 0.000 1.313 171 E HN 0.252 nan 8.360 nan 0.000 0.456 172 G N 0.918 109.719 108.800 0.001 0.000 2.742 172 G HA2 0.526 4.496 3.960 0.017 0.000 0.296 172 G HA3 0.526 4.496 3.960 0.017 0.000 0.296 172 G C -1.555 173.343 174.900 -0.002 0.000 1.436 172 G CA -0.835 44.265 45.100 0.000 0.000 0.928 172 G HN 0.362 nan 8.290 nan 0.000 0.520 173 L N 1.532 122.752 121.223 -0.004 0.000 2.346 173 L HA 0.689 5.039 4.340 0.017 0.000 0.274 173 L C 0.058 176.923 176.870 -0.008 0.000 1.007 173 L CA -0.852 53.985 54.840 -0.006 0.000 0.818 173 L CB 2.308 44.363 42.059 -0.007 0.000 1.284 173 L HN 0.516 nan 8.230 nan 0.000 0.424 174 M N 1.985 121.581 119.600 -0.007 0.000 2.383 174 M HA 0.496 4.987 4.480 0.017 0.000 0.325 174 M C -1.291 175.004 176.300 -0.008 0.000 1.092 174 M CA -0.136 55.159 55.300 -0.009 0.000 0.961 174 M CB 1.978 34.574 32.600 -0.007 0.000 1.672 174 M HN 0.496 nan 8.290 nan 0.000 0.438 175 T N 2.457 117.004 114.554 -0.012 0.000 2.812 175 T HA 0.337 4.697 4.350 0.017 0.000 0.282 175 T C -0.628 174.071 174.700 -0.001 0.000 0.990 175 T CA -0.424 61.671 62.100 -0.008 0.000 0.960 175 T CB 1.498 70.356 68.868 -0.016 0.000 0.948 175 T HN 0.705 nan 8.240 nan 0.000 0.438 176 T N 3.138 117.706 114.554 0.023 0.000 2.795 176 T HA 0.593 4.953 4.350 0.017 0.000 0.282 176 T C -0.395 174.324 174.700 0.031 0.000 0.980 176 T CA -0.643 61.491 62.100 0.057 0.000 1.012 176 T CB -0.062 68.889 68.868 0.138 0.000 0.936 176 T HN 0.331 nan 8.240 nan 0.000 0.457 177 I N 6.163 126.734 120.570 0.002 0.000 2.297 177 I HA 0.386 4.566 4.170 0.017 0.000 0.291 177 I C 0.484 176.588 176.117 -0.022 0.000 1.033 177 I CA -0.276 61.016 61.300 -0.013 0.000 1.253 177 I CB 0.849 38.828 38.000 -0.036 0.000 1.396 177 I HN 0.488 nan 8.210 nan 0.000 0.476 178 N N 4.452 123.147 118.700 -0.008 0.000 2.321 178 N HA 0.572 5.322 4.740 0.017 0.000 0.299 178 N C -0.341 175.153 175.510 -0.027 0.000 1.048 178 N CA -0.567 52.462 53.050 -0.036 0.000 0.836 178 N CB 2.424 40.916 38.487 0.008 0.000 1.269 178 N HN 0.647 nan 8.380 nan 0.000 0.486 179 A N 2.049 124.816 122.820 -0.087 0.000 2.587 179 A HA 0.016 4.346 4.320 0.017 0.000 0.233 179 A C -0.163 177.378 177.584 -0.072 0.000 1.049 179 A CA 0.223 52.184 52.037 -0.126 0.000 0.754 179 A CB -0.574 18.291 19.000 -0.224 0.000 0.977 179 A HN 0.608 nan 8.150 nan 0.000 0.509 180 Y N 1.222 121.516 120.300 -0.010 0.000 2.457 180 Y HA 0.513 5.075 4.550 0.019 0.000 0.341 180 Y C 0.662 176.563 175.900 0.002 0.000 1.240 180 Y CA -0.288 57.811 58.100 -0.002 0.000 1.437 180 Y CB 0.057 38.518 38.460 0.003 0.000 1.328 180 Y HN 0.733 nan 8.280 nan 0.000 0.588 181 T N -1.191 113.470 114.554 0.180 0.000 2.910 181 T HA 0.520 4.880 4.350 0.017 0.000 0.287 181 T C 1.016 175.813 174.700 0.162 0.000 1.050 181 T CA -0.572 61.588 62.100 0.100 0.000 1.011 181 T CB 1.285 70.178 68.868 0.042 0.000 1.195 181 T HN 0.897 nan 8.240 nan 0.000 0.540 182 G N 0.228 109.095 108.800 0.111 0.000 2.679 182 G HA2 -0.051 3.920 3.960 0.017 0.000 0.212 182 G HA3 -0.051 3.920 3.960 0.017 0.000 0.212 182 G C 0.909 175.873 174.900 0.108 0.000 1.137 182 G CA 0.581 45.749 45.100 0.114 0.000 0.787 182 G HN 0.917 nan 8.290 nan 0.000 0.534 183 D N -0.231 120.234 120.400 0.108 0.000 2.349 183 D HA -0.006 4.645 4.640 0.017 0.000 0.224 183 D C 0.699 177.140 176.300 0.235 0.000 1.029 183 D CA 0.086 54.172 54.000 0.143 0.000 0.879 183 D CB 0.018 40.889 40.800 0.118 0.000 0.906 183 D HN 0.296 nan 8.370 nan 0.000 0.528 184 Q N 0.292 120.193 119.800 0.169 0.000 2.274 184 Q HA 0.302 4.653 4.340 0.017 0.000 0.260 184 Q C -0.447 175.624 176.000 0.117 0.000 0.974 184 Q CA -0.885 55.004 55.803 0.143 0.000 0.876 184 Q CB 1.401 30.198 28.738 0.098 0.000 1.297 184 Q HN -0.013 nan 8.270 nan 0.000 0.446 185 N N 0.597 119.363 118.700 0.110 0.000 2.525 185 N HA 0.053 4.804 4.740 0.017 0.000 0.271 185 N C 0.553 176.061 175.510 -0.004 0.000 1.194 185 N CA 0.185 53.272 53.050 0.062 0.000 0.964 185 N CB 1.099 39.629 38.487 0.071 0.000 1.126 185 N HN 0.549 nan 8.380 nan 0.000 0.452 186 T N 0.575 115.123 114.554 -0.009 0.000 2.708 186 T HA -0.082 4.278 4.350 0.017 0.000 0.266 186 T C 0.591 175.260 174.700 -0.052 0.000 1.037 186 T CA 1.257 63.331 62.100 -0.043 0.000 1.146 186 T CB 0.088 68.947 68.868 -0.016 0.000 0.865 186 T HN 0.408 nan 8.240 nan 0.000 0.435 187 Q N 1.144 120.929 119.800 -0.025 0.000 2.377 187 Q HA 0.284 4.635 4.340 0.017 0.000 0.271 187 Q C -1.270 174.725 176.000 -0.009 0.000 1.077 187 Q CA -0.699 55.090 55.803 -0.022 0.000 0.820 187 Q CB 1.480 30.210 28.738 -0.014 0.000 1.347 187 Q HN 0.214 nan 8.270 nan 0.000 0.444 188 D N 1.632 122.025 120.400 -0.011 0.000 2.662 188 D HA 0.196 4.846 4.640 0.017 0.000 0.237 188 D C -0.581 175.726 176.300 0.011 0.000 1.154 188 D CA 0.896 54.896 54.000 -0.000 0.000 0.861 188 D CB 0.222 41.019 40.800 -0.004 0.000 1.146 188 D HN 0.553 nan 8.370 nan 0.000 0.518 189 A N 3.774 126.610 122.820 0.026 0.000 2.612 189 A HA 0.599 4.929 4.320 0.017 0.000 0.293 189 A C -2.769 174.845 177.584 0.051 0.000 1.075 189 A CA -1.456 50.599 52.037 0.030 0.000 0.680 189 A CB 1.171 20.186 19.000 0.024 0.000 1.279 189 A HN 0.213 nan 8.150 nan 0.000 0.411 190 P HA -0.003 nan 4.420 nan 0.000 0.261 190 P C -0.762 176.586 177.300 0.079 0.000 1.165 190 P CA 0.749 63.881 63.100 0.054 0.000 0.759 190 P CB 0.065 31.782 31.700 0.029 0.000 0.772 191 H N 3.436 122.513 119.070 0.012 0.000 2.458 191 H HA 0.220 4.785 4.556 0.016 0.000 0.330 191 H C 1.165 176.505 175.328 0.021 0.000 1.111 191 H CA -0.583 55.474 56.048 0.016 0.000 1.245 191 H CB 1.077 30.846 29.762 0.012 0.000 1.456 191 H HN 0.358 nan 8.280 nan 0.000 0.488 192 R N 2.883 123.132 120.500 -0.418 0.000 2.152 192 R HA -0.072 4.278 4.340 0.017 0.000 0.232 192 R C 0.733 177.007 176.300 -0.043 0.000 1.117 192 R CA 1.198 57.187 56.100 -0.185 0.000 0.981 192 R CB 0.285 30.472 30.300 -0.188 0.000 0.870 192 R HN 0.540 nan 8.270 nan 0.000 0.451 193 K N -1.241 119.199 120.400 0.067 0.000 2.397 193 K HA 0.161 4.491 4.320 0.017 0.000 0.202 193 K C 0.538 177.261 176.600 0.206 0.000 1.022 193 K CA 0.476 56.874 56.287 0.185 0.000 1.141 193 K CB 1.093 33.728 32.500 0.224 0.000 0.857 193 K HN 0.340 nan 8.250 nan 0.000 0.514 194 G N 2.108 111.040 108.800 0.221 0.000 2.148 194 G HA2 -0.262 3.708 3.960 0.017 0.000 0.254 194 G HA3 -0.262 3.708 3.960 0.017 0.000 0.254 194 G C -0.373 174.577 174.900 0.084 0.000 0.981 194 G CA 0.246 45.421 45.100 0.126 0.000 0.670 194 G HN 0.424 nan 8.290 nan 0.000 0.528 195 D N 0.460 120.898 120.400 0.065 0.000 2.336 195 D HA 0.329 4.979 4.640 0.017 0.000 0.249 195 D C 1.448 177.674 176.300 -0.123 0.000 1.213 195 D CA -0.285 53.643 54.000 -0.119 0.000 0.870 195 D CB 0.518 41.125 40.800 -0.322 0.000 1.076 195 D HN 0.357 nan 8.370 nan 0.000 0.483 196 K N 2.456 122.821 120.400 -0.058 0.000 2.555 196 K HA 0.012 4.342 4.320 0.017 0.000 0.193 196 K C 1.586 178.155 176.600 -0.052 0.000 1.032 196 K CA 0.612 56.878 56.287 -0.035 0.000 1.004 196 K CB 0.674 33.164 32.500 -0.016 0.000 0.804 196 K HN 0.270 nan 8.250 nan 0.000 0.496 197 R N -0.218 120.229 120.500 -0.088 0.000 2.164 197 R HA 0.183 4.533 4.340 0.017 0.000 0.198 197 R C 1.830 178.067 176.300 -0.106 0.000 1.028 197 R CA 0.095 56.148 56.100 -0.078 0.000 1.083 197 R CB 0.211 30.473 30.300 -0.063 0.000 1.026 197 R HN -0.013 nan 8.270 nan 0.000 0.514 198 R N 0.747 121.124 120.500 -0.205 0.000 2.293 198 R HA 0.015 4.366 4.340 0.017 0.000 0.219 198 R C 1.859 178.078 176.300 -0.135 0.000 1.091 198 R CA 0.945 56.893 56.100 -0.253 0.000 1.004 198 R CB -0.099 29.890 30.300 -0.520 0.000 0.865 198 R HN 0.159 nan 8.270 nan 0.000 0.469 199 A N 1.195 123.959 122.820 -0.093 0.000 2.067 199 A HA -0.048 4.282 4.320 0.017 0.000 0.219 199 A C 0.764 178.365 177.584 0.029 0.000 1.158 199 A CA 0.683 52.753 52.037 0.054 0.000 0.661 199 A CB 0.022 19.052 19.000 0.050 0.000 0.801 199 A HN 0.021 nan 8.150 nan 0.000 0.452 200 R N -0.369 120.125 120.500 -0.010 0.000 2.500 200 R HA 0.505 4.856 4.340 0.017 0.000 0.275 200 R C 0.242 176.522 176.300 -0.034 0.000 1.051 200 R CA 0.053 56.141 56.100 -0.019 0.000 1.088 200 R CB -0.051 30.232 30.300 -0.028 0.000 1.063 200 R HN 0.202 nan 8.270 nan 0.000 0.511 201 A N 1.705 124.497 122.820 -0.046 0.000 2.550 201 A HA 0.148 4.478 4.320 0.017 0.000 0.263 201 A C 1.434 178.936 177.584 -0.136 0.000 1.065 201 A CA 0.770 52.759 52.037 -0.080 0.000 0.786 201 A CB -0.241 18.717 19.000 -0.071 0.000 0.985 201 A HN 0.841 nan 8.150 nan 0.000 0.518 202 A N 3.096 125.789 122.820 -0.212 0.000 1.933 202 A HA 0.151 4.481 4.320 0.017 0.000 0.218 202 A C 1.968 179.263 177.584 -0.482 0.000 1.175 202 A CA 1.966 53.804 52.037 -0.332 0.000 0.628 202 A CB -0.286 18.431 19.000 -0.471 0.000 0.814 202 A HN 1.815 nan 8.150 nan 0.000 0.444 203 A N -1.236 121.278 122.820 -0.510 0.000 2.423 203 A HA 0.368 4.698 4.320 0.017 0.000 0.246 203 A C 0.807 178.295 177.584 -0.162 0.000 1.278 203 A CA 0.089 51.869 52.037 -0.428 0.000 0.903 203 A CB 0.166 18.897 19.000 -0.447 0.000 0.997 203 A HN 0.290 nan 8.150 nan 0.000 0.510 204 E N -0.150 119.975 120.200 -0.125 0.000 2.714 204 E HA 0.167 4.527 4.350 0.017 0.000 0.219 204 E C -1.016 175.559 176.600 -0.042 0.000 0.979 204 E CA 0.007 56.369 56.400 -0.064 0.000 1.092 204 E CB 0.128 29.794 29.700 -0.058 0.000 1.049 204 E HN 0.669 nan 8.360 nan 0.000 0.487 205 N N 0.174 118.850 118.700 -0.041 0.000 2.277 205 N HA 0.418 5.168 4.740 0.017 0.000 0.286 205 N C -0.946 174.562 175.510 -0.003 0.000 1.140 205 N CA -0.590 52.447 53.050 -0.022 0.000 0.799 205 N CB 2.284 40.754 38.487 -0.030 0.000 1.596 205 N HN -0.136 nan 8.380 nan 0.000 0.473 206 I N 2.179 122.750 120.570 0.002 0.000 2.337 206 I HA 0.283 4.463 4.170 0.017 0.000 0.291 206 I C -0.524 175.593 176.117 0.001 0.000 1.046 206 I CA -0.039 61.266 61.300 0.008 0.000 1.324 206 I CB 0.253 38.257 38.000 0.007 0.000 1.409 206 I HN 0.317 nan 8.210 nan 0.000 0.494 207 I N 8.993 129.565 120.570 0.003 0.000 2.390 207 I HA 0.319 4.499 4.170 0.017 0.000 0.283 207 I C -2.311 173.804 176.117 -0.004 0.000 1.016 207 I CA -2.124 59.172 61.300 -0.006 0.000 1.151 207 I CB 1.270 39.264 38.000 -0.010 0.000 1.293 207 I HN 0.246 nan 8.210 nan 0.000 0.458 208 P HA 0.103 nan 4.420 nan 0.000 0.268 208 P C -0.846 176.445 177.300 -0.015 0.000 1.205 208 P CA 0.011 63.105 63.100 -0.009 0.000 0.771 208 P CB 0.573 32.266 31.700 -0.011 0.000 0.858 209 N N -0.062 118.631 118.700 -0.011 0.000 2.591 209 N HA 0.221 4.971 4.740 0.017 0.000 0.263 209 N C -0.811 174.693 175.510 -0.009 0.000 1.308 209 N CA -0.438 52.602 53.050 -0.017 0.000 0.837 209 N CB 1.847 40.321 38.487 -0.021 0.000 1.548 209 N HN 0.373 nan 8.380 nan 0.000 0.493 210 S N 0.027 115.720 115.700 -0.012 0.000 2.600 210 S HA 0.430 4.910 4.470 0.017 0.000 0.265 210 S C 0.096 174.696 174.600 -0.001 0.000 1.325 210 S CA -0.088 58.108 58.200 -0.006 0.000 1.002 210 S CB 1.633 64.828 63.200 -0.008 0.000 0.921 210 S HN 0.542 nan 8.310 nan 0.000 0.554 211 T N -0.618 113.937 114.554 0.002 0.000 2.932 211 T HA 0.585 4.945 4.350 0.017 0.000 0.318 211 T C 0.556 175.258 174.700 0.002 0.000 1.265 211 T CA -0.141 61.962 62.100 0.005 0.000 1.036 211 T CB 1.097 69.973 68.868 0.014 0.000 1.209 211 T HN 0.928 nan 8.240 nan 0.000 0.484 212 G N 1.060 109.861 108.800 0.002 0.000 3.189 212 G HA2 0.433 4.403 3.960 0.017 0.000 0.225 212 G HA3 0.433 4.403 3.960 0.017 0.000 0.225 212 G C 1.418 176.318 174.900 0.000 0.000 1.159 212 G CA 0.633 45.734 45.100 0.002 0.000 0.763 212 G HN 0.960 nan 8.290 nan 0.000 0.549 213 A N 1.197 124.015 122.820 -0.002 0.000 1.877 213 A HA 0.221 4.551 4.320 0.017 0.000 0.216 213 A C 2.699 180.275 177.584 -0.013 0.000 1.186 213 A CA 2.238 54.270 52.037 -0.010 0.000 0.620 213 A CB -0.556 18.433 19.000 -0.018 0.000 0.822 213 A HN 0.649 nan 8.150 nan 0.000 0.443 214 A N -0.782 122.032 122.820 -0.010 0.000 1.930 214 A HA 0.004 4.334 4.320 0.017 0.000 0.215 214 A C 2.086 179.666 177.584 -0.007 0.000 1.176 214 A CA 1.522 53.553 52.037 -0.011 0.000 0.632 214 A CB -0.301 18.694 19.000 -0.009 0.000 0.819 214 A HN 0.491 nan 8.150 nan 0.000 0.445 215 K N -0.315 120.082 120.400 -0.004 0.000 2.097 215 K HA 0.036 4.366 4.320 0.017 0.000 0.205 215 K C 1.471 178.070 176.600 -0.001 0.000 1.050 215 K CA 1.090 57.375 56.287 -0.002 0.000 0.938 215 K CB -0.138 32.362 32.500 -0.000 0.000 0.718 215 K HN 0.393 nan 8.250 nan 0.000 0.442 216 A N 0.465 123.284 122.820 -0.000 0.000 2.507 216 A HA 0.108 4.438 4.320 0.017 0.000 0.270 216 A C 1.424 179.007 177.584 -0.001 0.000 1.318 216 A CA -0.189 51.849 52.037 0.002 0.000 0.924 216 A CB -0.226 18.778 19.000 0.007 0.000 1.061 216 A HN 0.194 nan 8.150 nan 0.000 0.516 217 I N 0.362 120.928 120.570 -0.006 0.000 2.335 217 I HA -0.151 4.030 4.170 0.017 0.000 0.251 217 I C 2.217 178.326 176.117 -0.012 0.000 1.129 217 I CA 1.669 62.962 61.300 -0.013 0.000 1.402 217 I CB -0.328 37.661 38.000 -0.019 0.000 1.069 217 I HN 0.294 nan 8.210 nan 0.000 0.424 218 G N -0.009 108.785 108.800 -0.009 0.000 2.499 218 G HA2 -0.277 3.693 3.960 0.017 0.000 0.221 218 G HA3 -0.277 3.693 3.960 0.017 0.000 0.221 218 G C 1.729 176.625 174.900 -0.007 0.000 1.109 218 G CA 0.722 45.817 45.100 -0.009 0.000 0.749 218 G HN 0.416 nan 8.290 nan 0.000 0.568 219 K N -0.425 119.974 120.400 -0.002 0.000 2.288 219 K HA 0.099 4.429 4.320 0.017 0.000 0.201 219 K C 2.314 178.913 176.600 -0.001 0.000 1.048 219 K CA 1.002 57.291 56.287 0.003 0.000 0.956 219 K CB 0.164 32.672 32.500 0.013 0.000 0.746 219 K HN 0.328 nan 8.250 nan 0.000 0.461 220 V N -0.241 119.668 119.914 -0.009 0.000 3.212 220 V HA 0.241 4.371 4.120 0.017 0.000 0.244 220 V C 0.372 176.444 176.094 -0.036 0.000 1.151 220 V CA 0.041 62.330 62.300 -0.019 0.000 1.119 220 V CB 0.456 32.270 31.823 -0.015 0.000 0.838 220 V HN 0.178 nan 8.190 nan 0.000 0.470 221 I N 0.455 121.004 120.570 -0.035 0.000 2.537 221 I HA 0.548 4.728 4.170 0.017 0.000 0.276 221 I C -2.054 174.045 176.117 -0.029 0.000 1.063 221 I CA -2.128 59.148 61.300 -0.040 0.000 1.144 221 I CB 2.095 40.064 38.000 -0.051 0.000 1.252 221 I HN -0.024 nan 8.210 nan 0.000 0.480 222 P HA -0.179 nan 4.420 nan 0.000 0.216 222 P C 0.886 178.175 177.300 -0.019 0.000 1.153 222 P CA 1.578 64.666 63.100 -0.020 0.000 0.858 222 P CB 0.237 31.925 31.700 -0.020 0.000 0.789 223 E N -0.298 119.888 120.200 -0.023 0.000 2.219 223 E HA -0.165 4.195 4.350 0.017 0.000 0.198 223 E C 1.658 178.249 176.600 -0.015 0.000 0.998 223 E CA 1.074 57.462 56.400 -0.020 0.000 0.818 223 E CB -0.911 28.774 29.700 -0.025 0.000 0.741 223 E HN 0.479 nan 8.360 nan 0.000 0.477 224 I N -1.782 118.778 120.570 -0.016 0.000 3.927 224 I HA 0.253 4.433 4.170 0.017 0.000 0.332 224 I C -0.076 176.036 176.117 -0.010 0.000 1.485 224 I CA -0.666 60.627 61.300 -0.011 0.000 1.131 224 I CB 0.186 38.179 38.000 -0.012 0.000 1.092 224 I HN -0.256 nan 8.210 nan 0.000 0.410 225 D N 2.236 122.631 120.400 -0.010 0.000 2.493 225 D HA 0.280 4.930 4.640 0.017 0.000 0.240 225 D C 1.552 177.850 176.300 -0.005 0.000 1.142 225 D CA 1.962 55.957 54.000 -0.007 0.000 0.872 225 D CB 0.697 41.494 40.800 -0.006 0.000 1.173 225 D HN 0.568 nan 8.370 nan 0.000 0.467 226 G N 3.670 112.468 108.800 -0.004 0.000 2.184 226 G HA2 -0.355 3.615 3.960 0.017 0.000 0.264 226 G HA3 -0.355 3.615 3.960 0.017 0.000 0.264 226 G C 1.069 175.968 174.900 -0.002 0.000 0.975 226 G CA 0.581 45.680 45.100 -0.002 0.000 0.642 226 G HN 0.588 nan 8.290 nan 0.000 0.536 227 K N -0.736 119.662 120.400 -0.003 0.000 2.367 227 K HA 0.444 4.774 4.320 0.017 0.000 0.194 227 K C 0.719 177.318 176.600 -0.001 0.000 1.027 227 K CA 0.245 56.532 56.287 -0.001 0.000 1.075 227 K CB 0.295 32.794 32.500 -0.000 0.000 0.845 227 K HN 0.403 nan 8.250 nan 0.000 0.529 228 L N 0.167 121.388 121.223 -0.003 0.000 2.354 228 L HA 0.436 4.786 4.340 0.017 0.000 0.264 228 L C -0.853 176.015 176.870 -0.004 0.000 1.008 228 L CA -0.943 53.895 54.840 -0.004 0.000 0.819 228 L CB 1.924 43.979 42.059 -0.006 0.000 1.339 228 L HN -0.120 nan 8.230 nan 0.000 0.420 229 D N -0.326 120.072 120.400 -0.004 0.000 2.643 229 D HA 0.822 5.472 4.640 0.017 0.000 0.283 229 D C -0.790 175.507 176.300 -0.004 0.000 1.242 229 D CA 0.297 54.295 54.000 -0.003 0.000 0.863 229 D CB 2.825 43.624 40.800 -0.003 0.000 1.382 229 D HN 0.757 nan 8.370 nan 0.000 0.444 230 G N -1.428 107.370 108.800 -0.003 0.000 2.359 230 G HA2 0.545 4.515 3.960 0.017 0.000 0.293 230 G HA3 0.545 4.515 3.960 0.017 0.000 0.293 230 G C -0.905 173.994 174.900 -0.001 0.000 1.300 230 G CA 0.013 45.111 45.100 -0.003 0.000 0.888 230 G HN 0.721 nan 8.290 nan 0.000 0.541 231 G N -1.544 107.257 108.800 0.001 0.000 2.866 231 G HA2 1.013 4.983 3.960 0.017 0.000 0.289 231 G HA3 1.013 4.983 3.960 0.017 0.000 0.289 231 G C -0.624 174.281 174.900 0.010 0.000 1.396 231 G CA 0.442 45.544 45.100 0.003 0.000 0.848 231 G HN 1.978 nan 8.290 nan 0.000 0.515 232 A N -0.557 122.270 122.820 0.012 0.000 2.356 232 A HA 0.804 5.134 4.320 0.017 0.000 0.323 232 A C -0.862 176.728 177.584 0.011 0.000 1.119 232 A CA -0.592 51.457 52.037 0.020 0.000 0.790 232 A CB 1.778 20.795 19.000 0.029 0.000 1.273 232 A HN 0.379 nan 8.150 nan 0.000 0.452 233 Q N 1.832 121.640 119.800 0.013 0.000 2.357 233 Q HA 0.321 4.671 4.340 0.017 0.000 0.266 233 Q C -0.907 175.106 176.000 0.022 0.000 1.021 233 Q CA -0.417 55.393 55.803 0.011 0.000 0.784 233 Q CB 1.749 30.491 28.738 0.006 0.000 1.243 233 Q HN 0.664 nan 8.270 nan 0.000 0.465 234 R N 1.395 121.913 120.500 0.029 0.000 2.265 234 R HA 0.490 4.840 4.340 0.017 0.000 0.314 234 R C 0.398 176.741 176.300 0.071 0.000 1.053 234 R CA -0.350 55.783 56.100 0.055 0.000 0.931 234 R CB 0.749 31.088 30.300 0.066 0.000 1.024 234 R HN 0.456 nan 8.270 nan 0.000 0.457 235 V N 0.030 120.003 119.914 0.098 0.000 3.126 235 V HA 0.573 4.703 4.120 0.017 0.000 0.314 235 V C -2.561 173.653 176.094 0.199 0.000 1.138 235 V CA -2.713 59.649 62.300 0.103 0.000 1.034 235 V CB 2.562 34.425 31.823 0.066 0.000 1.075 235 V HN 0.434 nan 8.190 nan 0.000 0.442 236 P HA 0.274 nan 4.420 nan 0.000 0.218 236 P C -0.326 177.141 177.300 0.277 0.000 1.793 236 P CA 0.134 63.400 63.100 0.278 0.000 0.941 236 P CB -0.188 31.578 31.700 0.110 0.000 1.919 237 V N -2.777 117.249 119.914 0.187 0.000 2.667 237 V HA 0.785 4.915 4.120 0.017 0.000 0.308 237 V C 1.068 177.002 176.094 -0.267 0.000 1.048 237 V CA -0.716 61.604 62.300 0.033 0.000 0.928 237 V CB 1.626 33.446 31.823 -0.004 0.000 1.004 237 V HN 0.037 nan 8.190 nan 0.000 0.444 238 A N 2.228 124.854 122.820 -0.323 0.000 2.132 238 A HA 0.464 4.794 4.320 0.017 0.000 0.213 238 A C 1.090 178.406 177.584 -0.446 0.000 1.154 238 A CA 1.179 52.817 52.037 -0.665 0.000 0.753 238 A CB -0.135 18.679 19.000 -0.310 0.000 0.826 238 A HN 1.205 nan 8.150 nan 0.000 0.469 239 T N -2.450 111.948 114.554 -0.259 0.000 2.775 239 T HA 0.526 4.886 4.350 0.017 0.000 0.320 239 T C -0.777 173.846 174.700 -0.128 0.000 1.597 239 T CA 0.689 62.678 62.100 -0.185 0.000 1.022 239 T CB 1.103 69.893 68.868 -0.129 0.000 1.485 239 T HN 1.929 nan 8.240 nan 0.000 0.494 240 G N 1.749 110.474 108.800 -0.125 0.000 3.225 240 G HA2 0.308 4.278 3.960 0.017 0.000 0.686 240 G HA3 0.308 4.278 3.960 0.017 0.000 0.686 240 G C -0.679 174.150 174.900 -0.118 0.000 1.105 240 G CA -0.104 44.942 45.100 -0.090 0.000 0.831 240 G HN 0.962 nan 8.290 nan 0.000 0.578 241 S N -0.078 115.498 115.700 -0.207 0.000 2.607 241 S HA 0.864 5.344 4.470 0.017 0.000 0.273 241 S C -1.121 173.347 174.600 -0.219 0.000 1.148 241 S CA -0.681 57.286 58.200 -0.389 0.000 0.833 241 S CB 2.107 64.671 63.200 -1.060 0.000 1.130 241 S HN 1.778 nan 8.310 nan 0.000 0.470 242 L N 1.462 122.595 121.223 -0.150 0.000 2.464 242 L HA 0.643 4.993 4.340 0.017 0.000 0.266 242 L C -1.076 175.799 176.870 0.008 0.000 0.965 242 L CA 0.176 54.904 54.840 -0.186 0.000 0.833 242 L CB 2.078 43.768 42.059 -0.615 0.000 1.296 242 L HN 0.660 nan 8.230 nan 0.000 0.405 243 T N 3.755 118.357 114.554 0.080 0.000 2.749 243 T HA 0.459 4.819 4.350 0.017 0.000 0.287 243 T C -0.625 174.028 174.700 -0.078 0.000 0.970 243 T CA -0.377 61.749 62.100 0.044 0.000 0.980 243 T CB 0.749 69.638 68.868 0.034 0.000 0.924 243 T HN 0.546 nan 8.240 nan 0.000 0.456 244 E N 2.210 122.365 120.200 -0.075 0.000 2.166 244 E HA 0.487 4.847 4.350 0.017 0.000 0.275 244 E C -1.076 175.498 176.600 -0.043 0.000 0.941 244 E CA -0.873 55.475 56.400 -0.086 0.000 0.784 244 E CB 1.904 31.549 29.700 -0.092 0.000 1.115 244 E HN 0.236 nan 8.360 nan 0.000 0.399 245 L N 2.407 123.613 121.223 -0.029 0.000 2.356 245 L HA 0.373 4.723 4.340 0.017 0.000 0.277 245 L C -0.969 175.899 176.870 -0.004 0.000 0.996 245 L CA -0.131 54.705 54.840 -0.007 0.000 0.822 245 L CB 2.061 44.130 42.059 0.016 0.000 1.256 245 L HN 0.360 nan 8.230 nan 0.000 0.413 246 T N 5.081 119.630 114.554 -0.008 0.000 2.772 246 T HA 0.674 5.034 4.350 0.017 0.000 0.288 246 T C -0.612 174.086 174.700 -0.005 0.000 0.994 246 T CA -0.407 61.688 62.100 -0.009 0.000 0.951 246 T CB 1.067 69.927 68.868 -0.014 0.000 0.933 246 T HN 0.535 nan 8.240 nan 0.000 0.447 247 V N 1.002 120.913 119.914 -0.005 0.000 2.962 247 V HA 0.831 4.961 4.120 0.017 0.000 0.313 247 V C -0.446 175.642 176.094 -0.009 0.000 1.099 247 V CA -1.082 61.217 62.300 -0.002 0.000 0.971 247 V CB 1.808 33.636 31.823 0.008 0.000 1.028 247 V HN 0.536 nan 8.190 nan 0.000 0.430 248 V N 4.505 124.416 119.914 -0.004 0.000 2.407 248 V HA 0.494 4.624 4.120 0.017 0.000 0.278 248 V C 0.153 176.250 176.094 0.005 0.000 1.037 248 V CA -0.287 62.010 62.300 -0.004 0.000 0.900 248 V CB 0.944 32.766 31.823 -0.001 0.000 0.983 248 V HN 0.777 nan 8.190 nan 0.000 0.459 249 L N 3.054 124.278 121.223 0.001 0.000 2.332 249 L HA 0.507 4.857 4.340 0.017 0.000 0.269 249 L C 1.324 178.216 176.870 0.036 0.000 1.016 249 L CA -0.548 54.309 54.840 0.028 0.000 0.809 249 L CB 1.473 43.541 42.059 0.015 0.000 1.280 249 L HN 0.575 nan 8.230 nan 0.000 0.447 250 E N 0.356 120.592 120.200 0.060 0.000 2.072 250 E HA -0.070 4.290 4.350 0.017 0.000 0.191 250 E C -0.084 176.548 176.600 0.054 0.000 0.985 250 E CA 1.057 57.487 56.400 0.050 0.000 0.801 250 E CB 0.212 29.942 29.700 0.050 0.000 0.750 250 E HN 0.393 nan 8.360 nan 0.000 0.452 251 K N 1.012 121.465 120.400 0.089 0.000 2.249 251 K HA 0.098 4.428 4.320 0.017 0.000 0.280 251 K C 0.319 176.945 176.600 0.042 0.000 1.033 251 K CA 0.003 56.342 56.287 0.087 0.000 0.946 251 K CB 1.125 33.727 32.500 0.169 0.000 1.005 251 K HN -0.103 nan 8.250 nan 0.000 0.469 252 Q N 1.016 120.833 119.800 0.028 0.000 2.179 252 Q HA 0.078 4.428 4.340 0.017 0.000 0.213 252 Q C -0.808 175.193 176.000 0.002 0.000 0.833 252 Q CA 0.394 56.200 55.803 0.006 0.000 0.990 252 Q CB 0.598 29.340 28.738 0.006 0.000 1.132 252 Q HN 0.437 nan 8.270 nan 0.000 0.493 253 D N -0.391 120.016 120.400 0.013 0.000 2.804 253 D HA 0.145 4.795 4.640 0.017 0.000 0.308 253 D C -0.741 175.565 176.300 0.010 0.000 1.371 253 D CA -0.026 53.980 54.000 0.011 0.000 0.823 253 D CB 0.820 41.634 40.800 0.022 0.000 1.126 253 D HN -0.060 nan 8.370 nan 0.000 0.467 254 V N 1.250 121.143 119.914 -0.035 0.000 2.740 254 V HA 0.300 4.430 4.120 0.017 0.000 0.303 254 V C 1.062 177.093 176.094 -0.104 0.000 1.054 254 V CA 0.204 62.426 62.300 -0.129 0.000 1.106 254 V CB 1.103 32.740 31.823 -0.311 0.000 0.957 254 V HN 0.352 nan 8.190 nan 0.000 0.486 255 T N 0.336 114.831 114.554 -0.099 0.000 2.883 255 T HA 0.495 4.855 4.350 0.017 0.000 0.296 255 T C 0.603 175.279 174.700 -0.040 0.000 1.117 255 T CA -0.570 61.505 62.100 -0.043 0.000 1.006 255 T CB 1.622 70.493 68.868 0.004 0.000 1.191 255 T HN 0.066 nan 8.240 nan 0.000 0.508 256 V N 0.916 120.828 119.914 -0.003 0.000 2.343 256 V HA -0.105 4.025 4.120 0.017 0.000 0.247 256 V C 2.801 178.937 176.094 0.070 0.000 1.051 256 V CA 2.573 64.892 62.300 0.031 0.000 1.036 256 V CB -0.845 31.002 31.823 0.040 0.000 0.654 256 V HN 1.073 nan 8.190 nan 0.000 0.451 257 E N 0.196 120.435 120.200 0.066 0.000 2.077 257 E HA -0.260 4.100 4.350 0.017 0.000 0.193 257 E C 2.165 178.824 176.600 0.098 0.000 0.989 257 E CA 1.679 58.129 56.400 0.082 0.000 0.800 257 E CB -0.273 29.465 29.700 0.063 0.000 0.746 257 E HN 0.663 nan 8.360 nan 0.000 0.452 258 Q N -0.414 119.450 119.800 0.107 0.000 2.084 258 Q HA -0.114 4.236 4.340 0.017 0.000 0.202 258 Q C 2.294 178.478 176.000 0.305 0.000 0.978 258 Q CA 1.742 57.670 55.803 0.209 0.000 0.844 258 Q CB 0.017 28.935 28.738 0.300 0.000 0.898 258 Q HN 0.228 nan 8.270 nan 0.000 0.426 259 V N 1.648 121.660 119.914 0.163 0.000 2.343 259 V HA -0.261 3.870 4.120 0.017 0.000 0.247 259 V C 1.670 177.821 176.094 0.096 0.000 1.051 259 V CA 1.767 64.160 62.300 0.154 0.000 1.036 259 V CB -0.596 31.237 31.823 0.017 0.000 0.654 259 V HN 0.395 nan 8.190 nan 0.000 0.451 260 N N -0.006 118.785 118.700 0.152 0.000 2.120 260 N HA -0.139 4.611 4.740 0.017 0.000 0.188 260 N C 1.858 177.406 175.510 0.063 0.000 1.024 260 N CA 1.159 54.344 53.050 0.225 0.000 0.852 260 N CB -0.317 38.401 38.487 0.385 0.000 1.003 260 N HN 0.451 nan 8.380 nan 0.000 0.424 261 E N 0.932 121.144 120.200 0.020 0.000 2.072 261 E HA 0.007 4.368 4.350 0.017 0.000 0.191 261 E C 1.875 178.417 176.600 -0.096 0.000 0.985 261 E CA 0.701 57.056 56.400 -0.075 0.000 0.801 261 E CB -0.268 29.419 29.700 -0.022 0.000 0.750 261 E HN 0.320 nan 8.360 nan 0.000 0.452 262 A N 1.050 123.858 122.820 -0.020 0.000 1.933 262 A HA -0.151 4.179 4.320 0.017 0.000 0.218 262 A C 2.167 179.700 177.584 -0.084 0.000 1.175 262 A CA 1.315 53.325 52.037 -0.045 0.000 0.628 262 A CB -0.294 18.713 19.000 0.012 0.000 0.814 262 A HN 0.119 nan 8.150 nan 0.000 0.444 263 M N -0.428 119.075 119.600 -0.162 0.000 2.123 263 M HA -0.079 4.411 4.480 0.017 0.000 0.263 263 M C 2.116 178.275 176.300 -0.235 0.000 1.069 263 M CA 1.879 57.046 55.300 -0.222 0.000 1.133 263 M CB -1.234 30.867 32.600 -0.831 0.000 1.356 263 M HN 0.540 nan 8.290 nan 0.000 0.415 264 K N 0.853 120.989 120.400 -0.441 0.000 2.074 264 K HA -0.185 4.145 4.320 0.017 0.000 0.209 264 K C 1.536 177.927 176.600 -0.348 0.000 1.048 264 K CA 1.929 57.763 56.287 -0.755 0.000 0.926 264 K CB -0.139 31.666 32.500 -1.158 0.000 0.713 264 K HN 0.459 nan 8.250 nan 0.000 0.444 265 N N -0.466 118.098 118.700 -0.227 0.000 2.381 265 N HA -0.091 4.659 4.740 0.017 0.000 0.182 265 N C 1.245 176.716 175.510 -0.065 0.000 1.025 265 N CA 0.596 53.568 53.050 -0.129 0.000 0.888 265 N CB 0.034 38.460 38.487 -0.102 0.000 0.965 265 N HN 0.222 nan 8.380 nan 0.000 0.438 266 A N 0.928 123.734 122.820 -0.023 0.000 2.275 266 A HA 0.098 4.428 4.320 0.017 0.000 0.212 266 A C 0.877 178.561 177.584 0.166 0.000 1.201 266 A CA -0.331 51.756 52.037 0.084 0.000 0.843 266 A CB -0.114 18.980 19.000 0.157 0.000 0.873 266 A HN 0.266 nan 8.150 nan 0.000 0.492 267 S N 1.170 116.880 115.700 0.017 0.000 2.572 267 S HA 0.423 4.903 4.470 0.017 0.000 0.279 267 S C -0.054 174.597 174.600 0.085 0.000 1.341 267 S CA 0.120 58.306 58.200 -0.024 0.000 1.043 267 S CB 0.533 63.629 63.200 -0.173 0.000 0.887 267 S HN 0.766 nan 8.310 nan 0.000 0.516 268 N N -0.163 118.632 118.700 0.159 0.000 3.449 268 N HA 0.203 4.953 4.740 0.017 0.000 0.312 268 N C 0.165 175.852 175.510 0.295 0.000 1.582 268 N CA -0.507 52.660 53.050 0.194 0.000 0.850 268 N CB -0.126 38.472 38.487 0.185 0.000 1.822 268 N HN 0.554 nan 8.380 nan 0.000 0.577 269 E N -0.575 119.781 120.200 0.260 0.000 2.209 269 E HA -0.109 4.251 4.350 0.017 0.000 0.196 269 E C 0.656 177.460 176.600 0.340 0.000 0.993 269 E CA 1.812 58.362 56.400 0.251 0.000 0.819 269 E CB -0.248 29.535 29.700 0.139 0.000 0.745 269 E HN 0.423 nan 8.360 nan 0.000 0.477 270 S N -0.609 115.319 115.700 0.381 0.000 2.483 270 S HA 0.140 4.620 4.470 0.017 0.000 0.221 270 S C -0.301 174.598 174.600 0.498 0.000 1.030 270 S CA -0.273 58.165 58.200 0.397 0.000 0.925 270 S CB 0.206 63.611 63.200 0.342 0.000 0.795 270 S HN 0.258 nan 8.310 nan 0.000 0.511 271 F N 2.431 122.524 119.950 0.238 0.000 2.513 271 F HA 0.682 5.246 4.527 0.062 0.000 0.358 271 F C 0.223 175.985 175.800 -0.064 0.000 1.118 271 F CA -1.576 56.488 58.000 0.107 0.000 1.037 271 F CB 0.344 39.394 39.000 0.084 0.000 1.276 271 F HN 0.011 nan 8.300 nan 0.000 0.446 272 G N 3.676 112.108 108.800 -0.613 0.000 2.511 272 G HA2 0.399 4.369 3.960 0.017 0.000 0.316 272 G HA3 0.399 4.369 3.960 0.017 0.000 0.316 272 G C -2.307 172.243 174.900 -0.584 0.000 1.210 272 G CA -0.509 43.964 45.100 -1.045 0.000 0.969 272 G HN 0.604 nan 8.290 nan 0.000 0.492 273 Y N -0.695 119.326 120.300 -0.466 0.000 2.421 273 Y HA 0.605 5.161 4.550 0.010 0.000 0.339 273 Y C -0.420 175.425 175.900 -0.092 0.000 0.996 273 Y CA -0.672 57.296 58.100 -0.219 0.000 1.046 273 Y CB 2.488 40.827 38.460 -0.202 0.000 1.226 273 Y HN 0.743 nan 8.280 nan 0.000 0.445 274 T N 4.112 118.357 114.554 -0.515 0.000 2.900 274 T HA 0.358 4.718 4.350 0.017 0.000 0.303 274 T C -0.465 173.976 174.700 -0.431 0.000 1.142 274 T CA -0.477 61.438 62.100 -0.309 0.000 1.007 274 T CB 1.547 70.334 68.868 -0.134 0.000 1.156 274 T HN 0.846 nan 8.240 nan 0.000 0.490 275 E N 1.257 121.349 120.200 -0.180 0.000 2.583 275 E HA 0.178 4.538 4.350 0.017 0.000 0.213 275 E C -0.756 175.821 176.600 -0.040 0.000 0.989 275 E CA -0.371 55.973 56.400 -0.093 0.000 0.991 275 E CB 0.554 30.264 29.700 0.017 0.000 1.040 275 E HN 0.497 nan 8.360 nan 0.000 0.481 276 D N 1.827 122.201 120.400 -0.043 0.000 2.302 276 D HA 0.046 4.696 4.640 0.017 0.000 0.248 276 D C 0.006 176.289 176.300 -0.028 0.000 1.094 276 D CA 0.048 54.030 54.000 -0.031 0.000 0.897 276 D CB 0.898 41.675 40.800 -0.038 0.000 1.200 276 D HN -0.010 nan 8.370 nan 0.000 0.429 277 E N 1.558 121.748 120.200 -0.017 0.000 2.467 277 E HA 0.110 4.470 4.350 0.017 0.000 0.321 277 E C 0.328 176.913 176.600 -0.025 0.000 1.388 277 E CA -0.173 56.229 56.400 0.002 0.000 1.508 277 E CB -0.344 29.359 29.700 0.006 0.000 1.250 277 E HN 0.433 nan 8.360 nan 0.000 0.500 278 I N -1.685 118.842 120.570 -0.071 0.000 3.079 278 I HA 0.350 4.530 4.170 0.017 0.000 0.295 278 I C 0.510 176.481 176.117 -0.243 0.000 1.094 278 I CA -0.927 60.249 61.300 -0.207 0.000 1.295 278 I CB 0.634 38.414 38.000 -0.367 0.000 1.443 278 I HN -0.086 nan 8.210 nan 0.000 0.607 279 V N -0.154 119.527 119.914 -0.388 0.000 3.145 279 V HA 0.478 4.608 4.120 0.017 0.000 0.311 279 V C 1.140 176.820 176.094 -0.689 0.000 1.238 279 V CA 0.083 62.160 62.300 -0.371 0.000 1.066 279 V CB 0.909 32.668 31.823 -0.106 0.000 1.144 279 V HN 0.998 nan 8.190 nan 0.000 0.465 280 S N -0.703 114.802 115.700 -0.324 0.000 2.382 280 S HA -0.165 4.315 4.470 0.017 0.000 0.228 280 S C 1.899 176.358 174.600 -0.235 0.000 1.027 280 S CA 1.806 59.855 58.200 -0.252 0.000 0.991 280 S CB -0.876 62.382 63.200 0.096 0.000 0.823 280 S HN 0.938 nan 8.310 nan 0.000 0.469 281 S N 1.922 117.521 115.700 -0.169 0.000 2.420 281 S HA -0.131 4.349 4.470 0.017 0.000 0.237 281 S C 1.245 175.749 174.600 -0.159 0.000 1.023 281 S CA 1.473 59.594 58.200 -0.131 0.000 0.991 281 S CB -0.669 62.474 63.200 -0.095 0.000 0.792 281 S HN 0.597 nan 8.310 nan 0.000 0.488 282 D N 0.495 120.749 120.400 -0.244 0.000 2.347 282 D HA -0.022 4.628 4.640 0.017 0.000 0.215 282 D C 1.570 177.746 176.300 -0.206 0.000 0.976 282 D CA 0.725 54.589 54.000 -0.226 0.000 0.884 282 D CB 0.008 40.641 40.800 -0.278 0.000 0.915 282 D HN 0.530 nan 8.370 nan 0.000 0.526 283 V N -2.161 117.619 119.914 -0.222 0.000 3.578 283 V HA 0.182 4.312 4.120 0.017 0.000 0.290 283 V C 0.660 176.732 176.094 -0.036 0.000 1.376 283 V CA -0.374 61.861 62.300 -0.107 0.000 1.083 283 V CB -0.012 31.766 31.823 -0.075 0.000 0.911 283 V HN -0.249 nan 8.190 nan 0.000 0.433 284 V N 3.000 122.880 119.914 -0.058 0.000 2.485 284 V HA 0.558 4.689 4.120 0.017 0.000 0.287 284 V C 1.707 177.790 176.094 -0.018 0.000 1.022 284 V CA 1.363 63.642 62.300 -0.035 0.000 1.067 284 V CB -0.191 31.603 31.823 -0.047 0.000 0.967 284 V HN 0.934 nan 8.190 nan 0.000 0.479 285 G N 4.209 113.009 108.800 0.001 0.000 2.179 285 G HA2 -0.287 3.683 3.960 0.017 0.000 0.260 285 G HA3 -0.287 3.683 3.960 0.017 0.000 0.260 285 G C 0.226 175.129 174.900 0.004 0.000 0.977 285 G CA 0.352 45.455 45.100 0.004 0.000 0.641 285 G HN 0.930 nan 8.290 nan 0.000 0.533 286 M N 0.222 119.834 119.600 0.020 0.000 2.207 286 M HA 0.604 5.094 4.480 0.017 0.000 0.311 286 M C 1.373 177.679 176.300 0.011 0.000 1.127 286 M CA 1.160 56.471 55.300 0.018 0.000 1.181 286 M CB 0.778 33.431 32.600 0.089 0.000 1.409 286 M HN 0.437 nan 8.290 nan 0.000 0.461 287 T N -2.293 112.209 114.554 -0.087 0.000 3.044 287 T HA 0.284 4.644 4.350 0.017 0.000 0.260 287 T C -0.009 174.651 174.700 -0.066 0.000 1.019 287 T CA -0.359 61.686 62.100 -0.091 0.000 0.921 287 T CB -0.539 68.248 68.868 -0.135 0.000 1.053 287 T HN 0.656 nan 8.240 nan 0.000 0.533 288 Y N 1.547 121.907 120.300 0.099 0.000 2.511 288 Y HA 0.412 4.962 4.550 0.001 0.000 0.332 288 Y C 1.983 177.986 175.900 0.171 0.000 1.177 288 Y CA -0.301 57.885 58.100 0.144 0.000 1.422 288 Y CB 0.679 39.239 38.460 0.166 0.000 1.271 288 Y HN 0.204 nan 8.280 nan 0.000 0.550 289 G N 1.078 110.089 108.800 0.351 0.000 2.534 289 G HA2 -0.052 3.918 3.960 0.017 0.000 0.217 289 G HA3 -0.052 3.918 3.960 0.017 0.000 0.217 289 G C 0.155 175.240 174.900 0.308 0.000 1.128 289 G CA 0.733 45.998 45.100 0.275 0.000 0.784 289 G HN 0.448 nan 8.290 nan 0.000 0.542 290 S N -1.211 114.725 115.700 0.394 0.000 2.562 290 S HA 0.474 4.954 4.470 0.017 0.000 0.274 290 S C -2.047 172.797 174.600 0.406 0.000 1.160 290 S CA -0.693 57.749 58.200 0.404 0.000 0.933 290 S CB 1.383 64.810 63.200 0.377 0.000 1.100 290 S HN 0.284 nan 8.310 nan 0.000 0.468 291 L N 5.713 127.143 121.223 0.346 0.000 2.345 291 L HA 0.652 5.002 4.340 0.017 0.000 0.274 291 L C -1.004 175.990 176.870 0.206 0.000 0.999 291 L CA -0.469 54.469 54.840 0.163 0.000 0.849 291 L CB 0.668 42.836 42.059 0.182 0.000 1.220 291 L HN 0.700 nan 8.230 nan 0.000 0.422 292 F N 4.331 124.256 119.950 -0.042 0.000 2.504 292 F HA 0.255 4.787 4.527 0.008 0.000 0.369 292 F C 0.418 176.139 175.800 -0.131 0.000 1.082 292 F CA 0.196 58.186 58.000 -0.017 0.000 1.216 292 F CB 0.511 39.491 39.000 -0.035 0.000 1.108 292 F HN 0.582 nan 8.300 nan 0.000 0.554 293 D N 5.606 125.588 120.400 -0.697 0.000 2.485 293 D HA 0.285 4.936 4.640 0.017 0.000 0.229 293 D C 0.818 176.765 176.300 -0.588 0.000 1.101 293 D CA 0.056 53.799 54.000 -0.428 0.000 0.906 293 D CB 1.258 41.979 40.800 -0.132 0.000 1.019 293 D HN 0.703 nan 8.370 nan 0.000 0.516 294 A N 2.674 125.255 122.820 -0.399 0.000 2.032 294 A HA -0.207 4.123 4.320 0.017 0.000 0.221 294 A C 2.041 179.582 177.584 -0.071 0.000 1.165 294 A CA 2.196 54.180 52.037 -0.089 0.000 0.645 294 A CB -0.759 18.237 19.000 -0.008 0.000 0.807 294 A HN 0.614 nan 8.150 nan 0.000 0.453 295 T N -3.083 111.412 114.554 -0.099 0.000 3.051 295 T HA -0.083 4.277 4.350 0.017 0.000 0.269 295 T C 1.493 176.158 174.700 -0.057 0.000 1.127 295 T CA 1.484 63.558 62.100 -0.044 0.000 1.107 295 T CB -0.232 68.626 68.868 -0.017 0.000 0.898 295 T HN 0.642 nan 8.240 nan 0.000 0.517 296 Q N 0.583 120.308 119.800 -0.124 0.000 2.319 296 Q HA 0.162 4.512 4.340 0.017 0.000 0.209 296 Q C 0.027 175.963 176.000 -0.107 0.000 0.884 296 Q CA -0.092 55.633 55.803 -0.129 0.000 0.938 296 Q CB 0.532 29.151 28.738 -0.197 0.000 1.098 296 Q HN 0.424 nan 8.270 nan 0.000 0.517 297 T N 2.274 116.783 114.554 -0.075 0.000 2.908 297 T HA 0.118 4.478 4.350 0.017 0.000 0.301 297 T C 0.039 174.742 174.700 0.006 0.000 1.019 297 T CA 0.466 62.572 62.100 0.010 0.000 1.152 297 T CB 0.410 69.357 68.868 0.132 0.000 0.966 297 T HN 0.042 nan 8.240 nan 0.000 0.540 298 R N 1.982 122.482 120.500 0.001 0.000 2.564 298 R HA 0.513 4.864 4.340 0.017 0.000 0.284 298 R C -1.598 174.693 176.300 -0.015 0.000 1.031 298 R CA -0.655 55.439 56.100 -0.009 0.000 0.904 298 R CB 2.269 32.558 30.300 -0.019 0.000 1.199 298 R HN 0.397 nan 8.270 nan 0.000 0.443 299 V N 3.785 123.688 119.914 -0.018 0.000 2.444 299 V HA 0.425 4.555 4.120 0.017 0.000 0.294 299 V C -0.251 175.829 176.094 -0.023 0.000 1.022 299 V CA -0.850 61.432 62.300 -0.030 0.000 0.850 299 V CB 1.566 33.365 31.823 -0.040 0.000 0.992 299 V HN 0.676 nan 8.190 nan 0.000 0.426 300 M N 5.671 125.257 119.600 -0.024 0.000 2.205 300 M HA 0.733 5.223 4.480 0.017 0.000 0.344 300 M C -0.204 176.085 176.300 -0.018 0.000 1.085 300 M CA -0.006 55.283 55.300 -0.018 0.000 1.001 300 M CB 1.624 34.214 32.600 -0.017 0.000 1.626 300 M HN 0.760 nan 8.290 nan 0.000 0.442 301 S N 3.845 119.536 115.700 -0.014 0.000 2.541 301 S HA 0.925 5.405 4.470 0.017 0.000 0.280 301 S C -1.425 173.170 174.600 -0.009 0.000 1.112 301 S CA -0.806 57.386 58.200 -0.013 0.000 0.925 301 S CB 1.698 64.890 63.200 -0.013 0.000 1.067 301 S HN 0.641 nan 8.310 nan 0.000 0.479 302 V N 2.840 122.749 119.914 -0.008 0.000 2.577 302 V HA 0.749 4.879 4.120 0.017 0.000 0.303 302 V C 1.261 177.352 176.094 -0.005 0.000 1.042 302 V CA 0.452 62.749 62.300 -0.006 0.000 0.872 302 V CB 0.820 32.640 31.823 -0.006 0.000 0.998 302 V HN 1.618 nan 8.190 nan 0.000 0.423 303 G N 5.322 114.120 108.800 -0.004 0.000 2.685 303 G HA2 -0.406 3.564 3.960 0.017 0.000 0.329 303 G HA3 -0.406 3.564 3.960 0.017 0.000 0.329 303 G C 0.597 175.495 174.900 -0.003 0.000 1.271 303 G CA 1.433 46.532 45.100 -0.003 0.000 1.003 303 G HN 1.050 nan 8.290 nan 0.000 0.549 304 D N 0.307 120.706 120.400 -0.003 0.000 2.301 304 D HA 0.165 4.815 4.640 0.017 0.000 0.206 304 D C 1.458 177.756 176.300 -0.004 0.000 0.979 304 D CA 0.524 54.522 54.000 -0.002 0.000 0.874 304 D CB -0.028 40.772 40.800 -0.000 0.000 0.968 304 D HN 0.609 nan 8.370 nan 0.000 0.510 305 R N 0.874 121.371 120.500 -0.005 0.000 2.347 305 R HA 0.320 4.670 4.340 0.017 0.000 0.304 305 R C -0.190 176.103 176.300 -0.011 0.000 1.072 305 R CA 0.036 56.132 56.100 -0.007 0.000 0.980 305 R CB 0.678 30.975 30.300 -0.006 0.000 0.986 305 R HN 0.282 nan 8.270 nan 0.000 0.448 306 Q N 2.124 121.914 119.800 -0.016 0.000 2.274 306 Q HA 0.401 4.751 4.340 0.017 0.000 0.260 306 Q C -1.114 174.870 176.000 -0.026 0.000 0.974 306 Q CA -1.042 54.746 55.803 -0.024 0.000 0.876 306 Q CB 2.067 30.783 28.738 -0.036 0.000 1.297 306 Q HN 0.188 nan 8.270 nan 0.000 0.446 307 L N 2.286 123.493 121.223 -0.027 0.000 2.333 307 L HA 0.487 4.837 4.340 0.017 0.000 0.280 307 L C -1.169 175.680 176.870 -0.034 0.000 1.004 307 L CA -0.586 54.239 54.840 -0.026 0.000 0.820 307 L CB 2.018 44.066 42.059 -0.019 0.000 1.247 307 L HN 0.409 nan 8.230 nan 0.000 0.416 308 V N 4.256 124.147 119.914 -0.039 0.000 2.667 308 V HA 0.615 4.745 4.120 0.017 0.000 0.308 308 V C -0.352 175.729 176.094 -0.021 0.000 1.048 308 V CA -0.877 61.396 62.300 -0.045 0.000 0.928 308 V CB 1.931 33.704 31.823 -0.082 0.000 1.004 308 V HN 0.731 nan 8.190 nan 0.000 0.444 309 K N 3.119 123.512 120.400 -0.012 0.000 2.482 309 K HA 0.787 5.117 4.320 0.017 0.000 0.251 309 K C -1.456 175.148 176.600 0.006 0.000 0.936 309 K CA -0.517 55.765 56.287 -0.008 0.000 0.791 309 K CB 2.235 34.720 32.500 -0.025 0.000 1.213 309 K HN 0.633 nan 8.250 nan 0.000 0.428 310 V N -0.472 119.451 119.914 0.014 0.000 3.102 310 V HA 0.995 5.126 4.120 0.017 0.000 0.312 310 V C -1.178 174.852 176.094 -0.106 0.000 1.135 310 V CA -0.928 61.379 62.300 0.011 0.000 1.022 310 V CB 1.577 33.568 31.823 0.280 0.000 1.056 310 V HN 0.886 nan 8.190 nan 0.000 0.436 311 A N 1.221 123.864 122.820 -0.296 0.000 2.449 311 A HA 1.055 5.385 4.320 0.017 0.000 0.302 311 A C -0.371 176.959 177.584 -0.423 0.000 1.048 311 A CA -0.245 51.586 52.037 -0.343 0.000 0.708 311 A CB 1.751 20.500 19.000 -0.417 0.000 1.274 311 A HN 2.511 nan 8.150 nan 0.000 0.410 312 A N 0.890 123.551 122.820 -0.265 0.000 2.398 312 A HA 0.686 5.016 4.320 0.017 0.000 0.301 312 A C -1.266 176.294 177.584 -0.041 0.000 1.041 312 A CA -0.475 51.504 52.037 -0.096 0.000 0.711 312 A CB 0.544 19.652 19.000 0.181 0.000 1.240 312 A HN 0.843 nan 8.150 nan 0.000 0.420 313 W N 1.050 122.428 121.300 0.130 0.000 2.237 313 W HA 0.561 5.227 4.660 0.010 0.000 0.335 313 W C -0.143 176.597 176.519 0.369 0.000 1.230 313 W CA 0.661 58.116 57.345 0.184 0.000 1.253 313 W CB 0.731 30.234 29.460 0.073 0.000 1.129 313 W HN 0.695 nan 8.180 nan 0.000 0.590 314 Y N -0.703 119.810 120.300 0.356 0.000 2.521 314 Y HA 0.289 4.865 4.550 0.043 0.000 0.332 314 Y C -1.252 174.774 175.900 0.211 0.000 1.121 314 Y CA -2.409 55.846 58.100 0.258 0.000 1.037 314 Y CB 0.529 39.112 38.460 0.205 0.000 1.330 314 Y HN 0.311 nan 8.280 nan 0.000 0.452 315 D N 2.535 123.070 120.400 0.224 0.000 2.352 315 D HA 0.104 4.755 4.640 0.017 0.000 0.245 315 D C 0.626 177.008 176.300 0.137 0.000 1.224 315 D CA 0.066 54.114 54.000 0.080 0.000 0.879 315 D CB 0.400 41.249 40.800 0.081 0.000 1.057 315 D HN 0.818 nan 8.370 nan 0.000 0.491 316 N N 2.875 121.572 118.700 -0.004 0.000 2.348 316 N HA -0.209 4.541 4.740 0.017 0.000 0.185 316 N C 0.940 176.543 175.510 0.156 0.000 1.019 316 N CA 1.083 54.215 53.050 0.138 0.000 0.880 316 N CB 0.125 38.604 38.487 -0.013 0.000 0.965 316 N HN 0.496 nan 8.380 nan 0.000 0.437 317 E N -0.078 120.179 120.200 0.095 0.000 2.022 317 E HA -0.046 4.314 4.350 0.017 0.000 0.193 317 E C 1.686 178.379 176.600 0.154 0.000 0.969 317 E CA 0.881 57.344 56.400 0.105 0.000 0.834 317 E CB -0.165 29.556 29.700 0.036 0.000 0.798 317 E HN 0.204 nan 8.360 nan 0.000 0.467 318 M N 1.036 120.701 119.600 0.108 0.000 2.175 318 M HA -0.066 4.424 4.480 0.017 0.000 0.264 318 M C 2.128 178.499 176.300 0.118 0.000 1.063 318 M CA 1.403 56.760 55.300 0.095 0.000 1.119 318 M CB -0.077 32.557 32.600 0.055 0.000 1.377 318 M HN -0.080 nan 8.290 nan 0.000 0.415 319 S N -0.932 114.874 115.700 0.177 0.000 2.382 319 S HA -0.177 4.303 4.470 0.017 0.000 0.228 319 S C 1.789 176.511 174.600 0.204 0.000 1.027 319 S CA 1.445 59.775 58.200 0.216 0.000 0.991 319 S CB -0.626 62.771 63.200 0.328 0.000 0.823 319 S HN 0.683 nan 8.310 nan 0.000 0.469 320 Y N 2.208 122.592 120.300 0.141 0.000 2.286 320 Y HA -0.076 4.485 4.550 0.018 0.000 0.293 320 Y C 2.468 178.413 175.900 0.075 0.000 1.124 320 Y CA 1.497 59.667 58.100 0.116 0.000 1.178 320 Y CB -0.724 37.810 38.460 0.124 0.000 1.010 320 Y HN 0.135 nan 8.280 nan 0.000 0.536 321 T N 0.682 115.288 114.554 0.087 0.000 2.777 321 T HA -0.141 4.219 4.350 0.017 0.000 0.266 321 T C 2.135 176.777 174.700 -0.096 0.000 1.040 321 T CA 1.366 63.465 62.100 -0.001 0.000 1.141 321 T CB -0.712 68.207 68.868 0.084 0.000 0.868 321 T HN 0.471 nan 8.240 nan 0.000 0.444 322 A N 1.578 124.361 122.820 -0.062 0.000 1.908 322 A HA -0.168 4.162 4.320 0.017 0.000 0.218 322 A C 2.379 179.864 177.584 -0.165 0.000 1.181 322 A CA 1.265 53.244 52.037 -0.096 0.000 0.627 322 A CB -0.580 18.387 19.000 -0.054 0.000 0.818 322 A HN 0.337 nan 8.150 nan 0.000 0.445 323 Q N -0.959 118.748 119.800 -0.156 0.000 2.096 323 Q HA -0.192 4.158 4.340 0.017 0.000 0.204 323 Q C 2.138 177.975 176.000 -0.272 0.000 0.982 323 Q CA 1.597 57.292 55.803 -0.181 0.000 0.850 323 Q CB -0.597 28.060 28.738 -0.136 0.000 0.901 323 Q HN 0.611 nan 8.270 nan 0.000 0.422 324 L N 0.100 121.094 121.223 -0.382 0.000 2.046 324 L HA -0.138 4.212 4.340 0.017 0.000 0.208 324 L C 2.254 179.006 176.870 -0.196 0.000 1.077 324 L CA 1.202 55.853 54.840 -0.316 0.000 0.747 324 L CB -0.413 41.440 42.059 -0.344 0.000 0.896 324 L HN -0.051 nan 8.230 nan 0.000 0.432 325 V N -0.414 119.385 119.914 -0.192 0.000 2.407 325 V HA -0.267 3.863 4.120 0.017 0.000 0.248 325 V C 2.660 178.599 176.094 -0.258 0.000 1.055 325 V CA 1.869 64.064 62.300 -0.175 0.000 1.049 325 V CB -0.742 30.997 31.823 -0.141 0.000 0.662 325 V HN 0.427 nan 8.190 nan 0.000 0.455 326 R N -0.047 120.203 120.500 -0.416 0.000 2.094 326 R HA -0.174 4.177 4.340 0.017 0.000 0.239 326 R C 2.494 178.417 176.300 -0.627 0.000 1.137 326 R CA 2.182 57.797 56.100 -0.809 0.000 0.943 326 R CB -0.866 28.532 30.300 -1.503 0.000 0.850 326 R HN 0.492 nan 8.270 nan 0.000 0.433 327 T N 1.771 116.151 114.554 -0.291 0.000 2.684 327 T HA -0.159 4.201 4.350 0.017 0.000 0.267 327 T C 1.701 176.440 174.700 0.065 0.000 1.036 327 T CA 1.324 63.472 62.100 0.079 0.000 1.148 327 T CB -0.325 68.611 68.868 0.113 0.000 0.863 327 T HN 0.087 nan 8.240 nan 0.000 0.436 328 L N 1.725 122.930 121.223 -0.029 0.000 1.997 328 L HA -0.121 4.229 4.340 0.017 0.000 0.216 328 L C 2.603 179.459 176.870 -0.023 0.000 1.074 328 L CA 2.290 57.112 54.840 -0.030 0.000 0.763 328 L CB -1.259 40.758 42.059 -0.070 0.000 0.890 328 L HN 0.248 nan 8.230 nan 0.000 0.434 329 A N -1.848 120.937 122.820 -0.059 0.000 1.902 329 A HA -0.283 4.048 4.320 0.017 0.000 0.217 329 A C 2.313 179.912 177.584 0.025 0.000 1.181 329 A CA 1.819 53.827 52.037 -0.049 0.000 0.623 329 A CB -1.206 17.734 19.000 -0.099 0.000 0.818 329 A HN 0.648 nan 8.150 nan 0.000 0.443 330 Y N -0.372 119.916 120.300 -0.021 0.000 2.181 330 Y HA -0.130 4.451 4.550 0.051 0.000 0.288 330 Y C 2.051 177.990 175.900 0.065 0.000 1.146 330 Y CA 1.760 59.908 58.100 0.081 0.000 1.164 330 Y CB -0.225 38.373 38.460 0.231 0.000 0.982 330 Y HN 0.265 nan 8.280 nan 0.000 0.515 331 L N 0.223 121.525 121.223 0.132 0.000 2.093 331 L HA -0.036 4.314 4.340 0.017 0.000 0.208 331 L C 2.289 179.139 176.870 -0.034 0.000 1.085 331 L CA 2.019 56.892 54.840 0.056 0.000 0.755 331 L CB -1.042 41.067 42.059 0.083 0.000 0.904 331 L HN 0.210 nan 8.230 nan 0.000 0.435 332 A N -1.444 121.351 122.820 -0.043 0.000 2.119 332 A HA -0.090 4.240 4.320 0.017 0.000 0.217 332 A C 1.320 178.852 177.584 -0.087 0.000 1.153 332 A CA 0.856 52.856 52.037 -0.062 0.000 0.692 332 A CB -0.397 18.567 19.000 -0.061 0.000 0.799 332 A HN 0.510 nan 8.150 nan 0.000 0.458 333 E N 0.154 120.274 120.200 -0.132 0.000 2.593 333 E HA 0.521 4.881 4.350 0.017 0.000 0.232 333 E C -1.274 175.161 176.600 -0.276 0.000 1.026 333 E CA -0.403 55.902 56.400 -0.159 0.000 0.772 333 E CB -0.156 29.470 29.700 -0.124 0.000 1.310 333 E HN 0.283 nan 8.360 nan 0.000 0.413 334 L N 0.000 121.093 121.223 -0.217 0.000 2.949 334 L HA 0.000 4.350 4.340 0.017 0.000 0.249 334 L CA 0.000 54.688 54.840 -0.254 0.000 0.813 334 L CB 0.000 41.779 42.059 -0.466 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502