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 2ff4_1_B DATA FIRST_RESID 8 DATA SEQUENCE EKRLDFGLLG PLQMTIDGTP VPSGTPKQRA VLAMLVINRN RPVGVDALIT DATA SEQUENCE ALWEEWPPSG ARASIHSYVS NLRKLLGGAG IDPRVVLAAA PPGYRLSIPD DATA SEQUENCE NTCDLGRFVA EKTAGVHAAA AGRFEQASRH LSAALREWRG PVLDDLRDFQ DATA SEQUENCE FVEPFATALV EDKVLAHTAK AEAEIACGRA SAVIAELEAL TFEHPYREPL DATA SEQUENCE WTQLITAYYL SDRQSDALGA YRRVKTTLAD DLGIDPGPTL RALNERILRQ DATA SEQUENCE QPLDAKKSAK TTAAGTVTVL DQRTMASGQQ AVAYLHDIAS GRGYPLQAAA DATA SEQUENCE TRIGRLHDND IVLDSANVSR HHAVIVDTGT NYVINDLRSS NGVHVQHERI DATA SEQUENCE RSAVTLNDGD HIRICDHEFT FQI 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.598 176.600 -0.003 0.000 1.382 8 E CA 0.000 56.401 56.400 0.001 0.000 0.976 8 E CB 0.000 29.701 29.700 0.001 0.000 0.812 9 K N 1.359 121.755 120.400 -0.006 0.000 2.318 9 K HA 0.415 4.733 4.320 -0.003 0.000 0.249 9 K C -0.682 175.906 176.600 -0.020 0.000 0.942 9 K CA -0.847 55.431 56.287 -0.015 0.000 0.808 9 K CB 2.270 34.758 32.500 -0.021 0.000 1.189 9 K HN -0.001 nan 8.250 nan 0.000 0.428 10 R N 3.451 123.934 120.500 -0.028 0.000 2.449 10 R HA 0.140 4.478 4.340 -0.003 0.000 0.296 10 R C -0.930 175.327 176.300 -0.072 0.000 1.047 10 R CA -0.039 56.039 56.100 -0.036 0.000 1.018 10 R CB 0.270 30.550 30.300 -0.032 0.000 0.962 10 R HN 0.565 nan 8.270 nan 0.000 0.428 11 L N 4.324 125.500 121.223 -0.078 0.000 2.296 11 L HA 0.363 4.702 4.340 -0.003 0.000 0.286 11 L C -0.986 175.744 176.870 -0.233 0.000 1.023 11 L CA -0.505 54.227 54.840 -0.179 0.000 0.812 11 L CB 1.756 43.766 42.059 -0.081 0.000 1.223 11 L HN 0.820 nan 8.230 nan 0.000 0.421 12 D N 2.390 122.532 120.400 -0.431 0.000 2.671 12 D HA 0.570 5.209 4.640 -0.003 0.000 0.232 12 D C -1.536 174.398 176.300 -0.609 0.000 1.114 12 D CA -0.159 53.645 54.000 -0.327 0.000 0.858 12 D CB 1.879 42.585 40.800 -0.157 0.000 1.544 12 D HN 0.117 nan 8.370 nan 0.000 0.471 13 F N 0.798 120.733 119.950 -0.025 0.000 2.551 13 F HA 0.695 5.221 4.527 -0.002 0.000 0.316 13 F C 0.718 176.492 175.800 -0.044 0.000 1.089 13 F CA -0.761 57.218 58.000 -0.034 0.000 0.915 13 F CB 2.673 41.653 39.000 -0.033 0.000 1.186 13 F HN 0.318 nan 8.300 nan 0.000 0.456 14 G N 2.366 111.235 108.800 0.116 0.000 2.666 14 G HA2 0.583 4.542 3.960 -0.003 0.000 0.303 14 G HA3 0.583 4.542 3.960 -0.003 0.000 0.303 14 G C -0.439 174.458 174.900 -0.006 0.000 1.412 14 G CA -0.498 44.612 45.100 0.017 0.000 0.979 14 G HN 0.709 nan 8.290 nan 0.000 0.507 15 L N 1.955 123.144 121.223 -0.058 0.000 2.575 15 L HA 0.292 4.631 4.340 -0.003 0.000 0.228 15 L C 0.920 177.678 176.870 -0.186 0.000 1.075 15 L CA 0.141 54.941 54.840 -0.066 0.000 0.867 15 L CB 0.177 42.238 42.059 0.003 0.000 1.097 15 L HN 0.350 nan 8.230 nan 0.000 0.485 16 L N 1.766 122.784 121.223 -0.343 0.000 2.423 16 L HA 0.486 4.825 4.340 -0.003 0.000 0.249 16 L C 0.532 177.236 176.870 -0.277 0.000 1.276 16 L CA -0.202 54.275 54.840 -0.606 0.000 1.199 16 L CB -0.882 40.476 42.059 -1.168 0.000 1.407 16 L HN 0.237 nan 8.230 nan 0.000 0.410 17 G N 1.886 110.607 108.800 -0.131 0.000 2.334 17 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.315 17 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.315 17 G C -3.230 171.651 174.900 -0.031 0.000 1.284 17 G CA -1.203 43.878 45.100 -0.033 0.000 0.985 17 G HN 0.083 nan 8.290 nan 0.000 0.504 18 P HA 0.333 nan 4.420 nan 0.000 0.266 18 P C 0.375 177.661 177.300 -0.022 0.000 1.193 18 P CA -0.322 62.768 63.100 -0.017 0.000 0.770 18 P CB 0.476 32.170 31.700 -0.010 0.000 0.836 19 L N 3.461 124.671 121.223 -0.022 0.000 2.578 19 L HA -0.026 4.313 4.340 -0.003 0.000 0.279 19 L C 0.070 176.937 176.870 -0.006 0.000 1.227 19 L CA 1.329 56.161 54.840 -0.013 0.000 0.900 19 L CB -0.480 41.565 42.059 -0.023 0.000 1.144 19 L HN 0.335 nan 8.230 nan 0.000 0.496 20 Q N 5.664 125.470 119.800 0.009 0.000 2.347 20 Q HA 0.476 4.815 4.340 -0.003 0.000 0.271 20 Q C -1.252 174.746 176.000 -0.002 0.000 1.064 20 Q CA -0.606 55.192 55.803 -0.008 0.000 0.800 20 Q CB 2.506 31.227 28.738 -0.029 0.000 1.304 20 Q HN 0.742 nan 8.270 nan 0.000 0.438 21 M N 2.512 122.078 119.600 -0.057 0.000 2.197 21 M HA 0.435 4.914 4.480 -0.003 0.000 0.301 21 M C -1.214 174.960 176.300 -0.210 0.000 0.987 21 M CA -0.347 54.835 55.300 -0.197 0.000 0.921 21 M CB 1.698 34.236 32.600 -0.102 0.000 1.569 21 M HN 0.655 nan 8.290 nan 0.000 0.431 22 T N 3.144 117.524 114.554 -0.289 0.000 2.841 22 T HA 0.701 5.050 4.350 -0.003 0.000 0.283 22 T C -0.598 173.975 174.700 -0.211 0.000 1.000 22 T CA -0.705 61.279 62.100 -0.194 0.000 0.977 22 T CB 1.313 70.098 68.868 -0.138 0.000 0.979 22 T HN 0.644 nan 8.240 nan 0.000 0.446 23 I N 2.513 123.001 120.570 -0.137 0.000 2.389 23 I HA 0.297 4.465 4.170 -0.003 0.000 0.288 23 I C -0.349 175.723 176.117 -0.075 0.000 0.999 23 I CA -0.640 60.593 61.300 -0.110 0.000 1.129 23 I CB 1.446 39.396 38.000 -0.084 0.000 1.288 23 I HN 0.721 nan 8.210 nan 0.000 0.444 24 D N 5.582 125.942 120.400 -0.066 0.000 2.701 24 D HA -0.207 4.431 4.640 -0.003 0.000 0.235 24 D C 1.155 177.428 176.300 -0.044 0.000 1.155 24 D CA 1.763 55.735 54.000 -0.047 0.000 0.649 24 D CB -0.675 40.105 40.800 -0.033 0.000 1.050 24 D HN 1.137 nan 8.370 nan 0.000 0.425 25 G N -1.748 107.019 108.800 -0.056 0.000 2.253 25 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.251 25 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.251 25 G C 0.520 175.392 174.900 -0.048 0.000 0.998 25 G CA 0.489 45.561 45.100 -0.047 0.000 0.621 25 G HN 0.537 nan 8.290 nan 0.000 0.524 26 T N 3.835 118.358 114.554 -0.051 0.000 2.743 26 T HA 0.541 4.889 4.350 -0.003 0.000 0.293 26 T C -2.343 172.322 174.700 -0.057 0.000 0.945 26 T CA -0.838 61.235 62.100 -0.045 0.000 1.030 26 T CB 2.059 70.905 68.868 -0.037 0.000 0.912 26 T HN 0.117 nan 8.240 nan 0.000 0.483 27 P HA 0.226 nan 4.420 nan 0.000 0.268 27 P C -0.920 176.353 177.300 -0.046 0.000 1.205 27 P CA -0.351 62.717 63.100 -0.053 0.000 0.771 27 P CB 0.489 32.166 31.700 -0.038 0.000 0.858 28 V N 6.056 125.938 119.914 -0.052 0.000 2.378 28 V HA 0.294 4.413 4.120 -0.003 0.000 0.288 28 V C -2.125 173.953 176.094 -0.026 0.000 1.016 28 V CA -1.935 60.342 62.300 -0.038 0.000 0.840 28 V CB 1.373 33.168 31.823 -0.046 0.000 0.994 28 V HN 0.500 nan 8.190 nan 0.000 0.431 29 P HA 0.085 nan 4.420 nan 0.000 0.263 29 P C 0.595 177.890 177.300 -0.008 0.000 1.195 29 P CA 0.204 63.297 63.100 -0.012 0.000 0.762 29 P CB 0.570 32.266 31.700 -0.007 0.000 0.799 30 S N 1.854 117.547 115.700 -0.012 0.000 2.557 30 S HA 0.498 4.966 4.470 -0.003 0.000 0.223 30 S C 0.884 175.469 174.600 -0.025 0.000 0.969 30 S CA 0.158 58.352 58.200 -0.010 0.000 0.927 30 S CB -0.542 62.655 63.200 -0.004 0.000 0.806 30 S HN 0.765 nan 8.310 nan 0.000 0.489 31 G N 1.360 110.146 108.800 -0.022 0.000 2.352 31 G HA2 0.103 4.062 3.960 -0.003 0.000 0.324 31 G HA3 0.103 4.062 3.960 -0.003 0.000 0.324 31 G C -0.247 174.632 174.900 -0.034 0.000 1.249 31 G CA -0.454 44.633 45.100 -0.021 0.000 1.053 31 G HN 0.984 nan 8.290 nan 0.000 0.492 32 T N -0.853 113.679 114.554 -0.036 0.000 2.766 32 T HA 0.543 4.891 4.350 -0.003 0.000 0.295 32 T C -0.981 173.670 174.700 -0.082 0.000 1.024 32 T CA -0.089 61.993 62.100 -0.030 0.000 1.018 32 T CB 1.316 70.191 68.868 0.011 0.000 1.002 32 T HN 0.310 nan 8.240 nan 0.000 0.532 33 P HA -0.096 nan 4.420 nan 0.000 0.216 33 P C 1.553 178.790 177.300 -0.106 0.000 1.150 33 P CA 1.099 64.213 63.100 0.023 0.000 0.843 33 P CB 0.055 31.885 31.700 0.215 0.000 0.787 34 K N -0.257 120.050 120.400 -0.155 0.000 2.097 34 K HA -0.171 4.148 4.320 -0.003 0.000 0.205 34 K C 2.165 178.286 176.600 -0.798 0.000 1.050 34 K CA 1.333 57.359 56.287 -0.434 0.000 0.938 34 K CB -0.823 31.415 32.500 -0.437 0.000 0.718 34 K HN 0.314 nan 8.250 nan 0.000 0.442 35 Q N 0.987 120.276 119.800 -0.852 0.000 2.083 35 Q HA -0.066 4.272 4.340 -0.003 0.000 0.198 35 Q C 2.123 177.893 176.000 -0.383 0.000 0.969 35 Q CA 1.026 56.385 55.803 -0.739 0.000 0.838 35 Q CB 0.143 28.629 28.738 -0.421 0.000 0.900 35 Q HN 0.183 nan 8.270 nan 0.000 0.436 36 R N -0.221 120.099 120.500 -0.300 0.000 2.105 36 R HA -0.125 4.213 4.340 -0.003 0.000 0.239 36 R C 2.273 178.401 176.300 -0.287 0.000 1.135 36 R CA 1.175 57.139 56.100 -0.227 0.000 0.967 36 R CB -0.316 29.881 30.300 -0.171 0.000 0.861 36 R HN 0.309 nan 8.270 nan 0.000 0.442 37 A N 0.500 123.054 122.820 -0.443 0.000 1.933 37 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 37 A C 2.313 179.669 177.584 -0.380 0.000 1.175 37 A CA 1.209 52.958 52.037 -0.481 0.000 0.628 37 A CB -0.403 18.070 19.000 -0.879 0.000 0.814 37 A HN 0.114 nan 8.150 nan 0.000 0.444 38 V N -0.215 119.482 119.914 -0.360 0.000 2.261 38 V HA -0.251 3.868 4.120 -0.003 0.000 0.246 38 V C 2.491 178.449 176.094 -0.227 0.000 1.047 38 V CA 2.037 64.177 62.300 -0.268 0.000 1.015 38 V CB -0.827 30.881 31.823 -0.192 0.000 0.642 38 V HN 0.605 nan 8.190 nan 0.000 0.446 39 L N 0.865 121.970 121.223 -0.197 0.000 2.012 39 L HA -0.111 4.227 4.340 -0.003 0.000 0.210 39 L C 2.467 179.236 176.870 -0.169 0.000 1.073 39 L CA 2.417 57.164 54.840 -0.154 0.000 0.748 39 L CB -1.060 40.949 42.059 -0.083 0.000 0.891 39 L HN 0.229 nan 8.230 nan 0.000 0.431 40 A N -0.703 122.023 122.820 -0.156 0.000 1.883 40 A HA -0.256 4.062 4.320 -0.003 0.000 0.217 40 A C 2.249 179.712 177.584 -0.201 0.000 1.186 40 A CA 2.316 54.282 52.037 -0.118 0.000 0.624 40 A CB -0.602 18.386 19.000 -0.019 0.000 0.822 40 A HN 0.503 nan 8.150 nan 0.000 0.444 41 M N -0.574 118.835 119.600 -0.317 0.000 2.108 41 M HA -0.114 4.365 4.480 -0.003 0.000 0.261 41 M C 2.175 178.307 176.300 -0.279 0.000 1.066 41 M CA 1.394 56.453 55.300 -0.402 0.000 1.107 41 M CB -1.295 31.019 32.600 -0.476 0.000 1.356 41 M HN 0.424 nan 8.290 nan 0.000 0.406 42 L N -1.081 120.003 121.223 -0.231 0.000 2.156 42 L HA -0.138 4.201 4.340 -0.003 0.000 0.208 42 L C 2.433 179.167 176.870 -0.226 0.000 1.095 42 L CA 0.513 55.234 54.840 -0.198 0.000 0.770 42 L CB -0.669 41.282 42.059 -0.180 0.000 0.914 42 L HN 0.054 nan 8.230 nan 0.000 0.439 43 V N -0.008 119.755 119.914 -0.251 0.000 2.379 43 V HA -0.226 3.893 4.120 -0.003 0.000 0.245 43 V C 2.324 178.323 176.094 -0.159 0.000 1.044 43 V CA 1.487 63.637 62.300 -0.251 0.000 1.036 43 V CB -0.214 31.475 31.823 -0.223 0.000 0.664 43 V HN 0.285 nan 8.190 nan 0.000 0.453 44 I N 0.673 121.140 120.570 -0.172 0.000 2.208 44 I HA -0.234 3.934 4.170 -0.003 0.000 0.245 44 I C 1.429 177.454 176.117 -0.154 0.000 1.097 44 I CA 1.517 62.699 61.300 -0.197 0.000 1.363 44 I CB -0.266 37.472 38.000 -0.437 0.000 1.051 44 I HN 0.365 nan 8.210 nan 0.000 0.413 45 N N 1.646 120.246 118.700 -0.166 0.000 2.376 45 N HA 0.069 4.808 4.740 -0.003 0.000 0.249 45 N C -0.379 175.072 175.510 -0.098 0.000 1.140 45 N CA -0.170 52.808 53.050 -0.121 0.000 0.870 45 N CB 0.162 38.569 38.487 -0.133 0.000 1.124 45 N HN 0.412 nan 8.380 nan 0.000 0.505 46 R N 1.119 121.558 120.500 -0.101 0.000 2.523 46 R HA -0.017 4.322 4.340 -0.003 0.000 0.281 46 R C -0.025 176.239 176.300 -0.060 0.000 0.969 46 R CA 0.276 56.316 56.100 -0.099 0.000 1.093 46 R CB -0.064 30.176 30.300 -0.100 0.000 0.917 46 R HN 0.072 nan 8.270 nan 0.000 0.408 47 N N 0.335 119.002 118.700 -0.055 0.000 2.828 47 N HA -0.179 4.559 4.740 -0.003 0.000 0.248 47 N C -0.896 174.598 175.510 -0.027 0.000 1.044 47 N CA 1.458 54.489 53.050 -0.031 0.000 0.851 47 N CB -0.658 37.818 38.487 -0.018 0.000 1.136 47 N HN 0.715 nan 8.380 nan 0.000 0.572 48 R N 0.079 120.558 120.500 -0.036 0.000 2.750 48 R HA 0.484 4.822 4.340 -0.003 0.000 0.281 48 R C -2.583 173.696 176.300 -0.036 0.000 0.972 48 R CA -1.572 54.509 56.100 -0.033 0.000 0.912 48 R CB 1.918 32.198 30.300 -0.035 0.000 1.187 48 R HN -0.148 nan 8.270 nan 0.000 0.464 49 P HA 0.114 nan 4.420 nan 0.000 0.275 49 P C -0.827 176.453 177.300 -0.033 0.000 1.227 49 P CA -0.318 62.765 63.100 -0.030 0.000 0.781 49 P CB 0.834 32.511 31.700 -0.038 0.000 0.906 50 V N 3.178 123.081 119.914 -0.018 0.000 2.409 50 V HA 0.516 4.634 4.120 -0.003 0.000 0.291 50 V C 1.006 177.106 176.094 0.009 0.000 1.020 50 V CA -0.594 61.691 62.300 -0.025 0.000 0.848 50 V CB 1.268 33.062 31.823 -0.049 0.000 0.990 50 V HN 0.742 nan 8.190 nan 0.000 0.430 51 G N 2.755 111.550 108.800 -0.008 0.000 2.594 51 G HA2 0.338 4.296 3.960 -0.003 0.000 0.243 51 G HA3 0.338 4.296 3.960 -0.003 0.000 0.243 51 G C 1.088 176.017 174.900 0.048 0.000 1.229 51 G CA -0.258 44.845 45.100 0.005 0.000 0.843 51 G HN 0.527 nan 8.290 nan 0.000 0.578 52 V N 1.138 121.093 119.914 0.069 0.000 2.332 52 V HA -0.169 3.949 4.120 -0.003 0.000 0.248 52 V C 2.506 178.652 176.094 0.085 0.000 1.055 52 V CA 2.274 64.642 62.300 0.112 0.000 1.038 52 V CB -0.405 31.484 31.823 0.109 0.000 0.651 52 V HN 0.661 nan 8.190 nan 0.000 0.450 53 D N 0.250 120.684 120.400 0.058 0.000 2.144 53 D HA -0.115 4.523 4.640 -0.003 0.000 0.199 53 D C 2.221 178.548 176.300 0.046 0.000 0.984 53 D CA 1.603 55.638 54.000 0.058 0.000 0.834 53 D CB -0.272 40.556 40.800 0.045 0.000 0.955 53 D HN 0.462 nan 8.370 nan 0.000 0.465 54 A N 0.664 123.493 122.820 0.015 0.000 1.898 54 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 54 A C 2.400 179.958 177.584 -0.044 0.000 1.181 54 A CA 0.790 52.812 52.037 -0.025 0.000 0.620 54 A CB -0.725 18.241 19.000 -0.055 0.000 0.819 54 A HN 0.190 nan 8.150 nan 0.000 0.442 55 L N -0.626 120.587 121.223 -0.017 0.000 2.046 55 L HA -0.184 4.155 4.340 -0.003 0.000 0.208 55 L C 2.480 179.384 176.870 0.057 0.000 1.077 55 L CA 1.259 56.083 54.840 -0.027 0.000 0.747 55 L CB -0.504 41.571 42.059 0.026 0.000 0.896 55 L HN 0.376 nan 8.230 nan 0.000 0.432 56 I N -0.653 120.018 120.570 0.169 0.000 2.226 56 I HA -0.287 3.881 4.170 -0.003 0.000 0.245 56 I C 2.506 178.808 176.117 0.308 0.000 1.100 56 I CA 1.545 63.059 61.300 0.356 0.000 1.374 56 I CB -0.457 37.712 38.000 0.282 0.000 1.057 56 I HN 0.260 nan 8.210 nan 0.000 0.413 57 T N 0.740 115.384 114.554 0.151 0.000 2.708 57 T HA -0.175 4.173 4.350 -0.003 0.000 0.266 57 T C 2.062 176.817 174.700 0.091 0.000 1.037 57 T CA 1.490 63.653 62.100 0.105 0.000 1.146 57 T CB -0.372 68.516 68.868 0.033 0.000 0.865 57 T HN 0.481 nan 8.240 nan 0.000 0.435 58 A N 1.189 124.010 122.820 0.002 0.000 1.940 58 A HA -0.014 4.304 4.320 -0.003 0.000 0.219 58 A C 2.278 179.950 177.584 0.148 0.000 1.176 58 A CA 1.243 53.257 52.037 -0.037 0.000 0.631 58 A CB -0.692 18.042 19.000 -0.444 0.000 0.814 58 A HN 0.490 nan 8.150 nan 0.000 0.446 59 L N -3.195 118.033 121.223 0.009 0.000 2.202 59 L HA -0.004 4.335 4.340 -0.003 0.000 0.205 59 L C 1.992 178.736 176.870 -0.209 0.000 1.083 59 L CA 0.665 55.406 54.840 -0.164 0.000 0.790 59 L CB -0.341 41.197 42.059 -0.867 0.000 0.942 59 L HN 0.604 nan 8.230 nan 0.000 0.452 60 W N 0.195 121.615 121.300 0.200 0.000 2.714 60 W HA 0.221 4.881 4.660 -0.001 0.000 0.353 60 W C 0.807 177.420 176.519 0.157 0.000 0.999 60 W CA -0.330 57.114 57.345 0.166 0.000 1.629 60 W CB 0.497 30.052 29.460 0.158 0.000 1.106 60 W HN 0.185 nan 8.180 nan 0.000 0.545 61 E N 0.562 120.934 120.200 0.286 0.000 3.259 61 E HA -0.341 4.007 4.350 -0.003 0.000 0.332 61 E C 0.395 177.047 176.600 0.087 0.000 1.477 61 E CA 2.150 58.644 56.400 0.157 0.000 1.742 61 E CB -0.966 28.822 29.700 0.148 0.000 1.842 61 E HN 0.031 nan 8.360 nan 0.000 0.499 62 E N -0.264 119.875 120.200 -0.102 0.000 2.489 62 E HA 0.045 4.393 4.350 -0.003 0.000 0.193 62 E C -0.220 175.990 176.600 -0.650 0.000 1.057 62 E CA 0.453 56.590 56.400 -0.438 0.000 0.866 62 E CB 0.047 29.360 29.700 -0.644 0.000 0.916 62 E HN 0.302 nan 8.360 nan 0.000 0.500 63 W N 2.093 123.479 121.300 0.143 0.000 1.689 63 W HA 0.310 4.969 4.660 -0.003 0.000 0.294 63 W C -2.279 174.270 176.519 0.049 0.000 0.824 63 W CA -2.023 55.377 57.345 0.092 0.000 2.398 63 W CB 0.365 29.878 29.460 0.088 0.000 2.375 63 W HN -0.142 nan 8.180 nan 0.000 0.478 64 P HA 0.227 nan 4.420 nan 0.000 0.277 64 P C -1.819 175.265 177.300 -0.360 0.000 1.240 64 P CA -0.995 61.926 63.100 -0.300 0.000 0.798 64 P CB 0.747 32.299 31.700 -0.246 0.000 0.979 65 P HA 0.031 nan 4.420 nan 0.000 0.273 65 P C 1.025 178.151 177.300 -0.290 0.000 1.250 65 P CA -0.190 62.700 63.100 -0.349 0.000 0.793 65 P CB 0.314 31.805 31.700 -0.348 0.000 1.011 66 S N -0.273 115.328 115.700 -0.166 0.000 2.419 66 S HA -0.058 4.410 4.470 -0.003 0.000 0.233 66 S C 1.678 176.195 174.600 -0.138 0.000 1.016 66 S CA 0.999 59.123 58.200 -0.125 0.000 0.974 66 S CB -1.286 61.870 63.200 -0.073 0.000 0.786 66 S HN 0.683 nan 8.310 nan 0.000 0.492 67 G N 0.015 108.720 108.800 -0.159 0.000 3.518 67 G HA2 0.577 4.535 3.960 -0.003 0.000 0.273 67 G HA3 0.577 4.535 3.960 -0.003 0.000 0.273 67 G C 1.037 175.817 174.900 -0.199 0.000 1.199 67 G CA 0.156 45.172 45.100 -0.141 0.000 0.899 67 G HN 0.591 nan 8.290 nan 0.000 0.533 68 A N 1.178 123.813 122.820 -0.309 0.000 1.908 68 A HA -0.073 4.246 4.320 -0.003 0.000 0.218 68 A C 2.394 179.882 177.584 -0.161 0.000 1.181 68 A CA 1.286 53.076 52.037 -0.410 0.000 0.627 68 A CB -0.258 18.370 19.000 -0.620 0.000 0.818 68 A HN 0.399 nan 8.150 nan 0.000 0.445 69 R N -0.689 119.715 120.500 -0.159 0.000 2.096 69 R HA -0.055 4.283 4.340 -0.003 0.000 0.235 69 R C 2.465 178.534 176.300 -0.386 0.000 1.127 69 R CA 1.157 57.124 56.100 -0.221 0.000 0.968 69 R CB -0.429 29.773 30.300 -0.162 0.000 0.861 69 R HN 0.519 nan 8.270 nan 0.000 0.440 70 A N 0.423 123.117 122.820 -0.211 0.000 1.933 70 A HA -0.133 4.186 4.320 -0.003 0.000 0.218 70 A C 2.167 179.648 177.584 -0.172 0.000 1.175 70 A CA 1.611 53.575 52.037 -0.122 0.000 0.628 70 A CB -0.356 18.616 19.000 -0.046 0.000 0.814 70 A HN 0.215 nan 8.150 nan 0.000 0.444 71 S N 0.038 115.610 115.700 -0.213 0.000 2.356 71 S HA -0.121 4.347 4.470 -0.003 0.000 0.223 71 S C 1.828 176.012 174.600 -0.693 0.000 1.032 71 S CA 1.374 59.336 58.200 -0.396 0.000 1.005 71 S CB -0.362 62.778 63.200 -0.099 0.000 0.867 71 S HN 0.480 nan 8.310 nan 0.000 0.449 72 I N 1.791 122.205 120.570 -0.260 0.000 2.163 72 I HA -0.184 3.984 4.170 -0.003 0.000 0.243 72 I C 2.257 178.312 176.117 -0.104 0.000 1.085 72 I CA 1.639 62.889 61.300 -0.084 0.000 1.347 72 I CB -1.706 36.306 38.000 0.021 0.000 1.044 72 I HN 0.336 nan 8.210 nan 0.000 0.408 73 H N 0.578 119.604 119.070 -0.072 0.000 2.352 73 H HA -0.084 4.470 4.556 -0.003 0.000 0.299 73 H C 2.554 177.822 175.328 -0.099 0.000 1.097 73 H CA 1.563 57.582 56.048 -0.050 0.000 1.311 73 H CB -0.576 29.184 29.762 -0.003 0.000 1.377 73 H HN 0.238 nan 8.280 nan 0.000 0.504 74 S N 0.086 115.748 115.700 -0.063 0.000 2.368 74 S HA -0.129 4.340 4.470 -0.003 0.000 0.225 74 S C 2.092 176.679 174.600 -0.021 0.000 1.030 74 S CA 0.956 59.102 58.200 -0.090 0.000 0.999 74 S CB -0.415 62.678 63.200 -0.178 0.000 0.844 74 S HN 0.516 nan 8.310 nan 0.000 0.459 75 Y N 0.888 121.195 120.300 0.013 0.000 2.181 75 Y HA -0.146 4.403 4.550 -0.001 0.000 0.288 75 Y C 2.553 178.405 175.900 -0.080 0.000 1.146 75 Y CA 0.556 58.637 58.100 -0.032 0.000 1.164 75 Y CB -0.536 37.894 38.460 -0.050 0.000 0.982 75 Y HN 0.065 nan 8.280 nan 0.000 0.515 76 V N -0.809 119.107 119.914 0.004 0.000 2.343 76 V HA -0.312 3.806 4.120 -0.003 0.000 0.247 76 V C 2.485 178.550 176.094 -0.049 0.000 1.051 76 V CA 2.035 64.252 62.300 -0.138 0.000 1.036 76 V CB -0.797 30.774 31.823 -0.419 0.000 0.654 76 V HN 0.400 nan 8.190 nan 0.000 0.451 77 S N 0.309 116.005 115.700 -0.007 0.000 2.368 77 S HA -0.226 4.242 4.470 -0.003 0.000 0.225 77 S C 1.934 176.549 174.600 0.025 0.000 1.030 77 S CA 1.960 60.168 58.200 0.012 0.000 0.999 77 S CB -0.434 62.778 63.200 0.019 0.000 0.844 77 S HN 0.655 nan 8.310 nan 0.000 0.459 78 N N 1.490 120.217 118.700 0.045 0.000 2.084 78 N HA 0.015 4.754 4.740 -0.003 0.000 0.190 78 N C 1.791 177.326 175.510 0.041 0.000 1.030 78 N CA 1.267 54.349 53.050 0.054 0.000 0.849 78 N CB -0.751 37.791 38.487 0.092 0.000 1.012 78 N HN 0.392 nan 8.380 nan 0.000 0.423 79 L N 0.737 121.981 121.223 0.035 0.000 2.042 79 L HA -0.117 4.222 4.340 -0.003 0.000 0.210 79 L C 2.440 179.328 176.870 0.029 0.000 1.076 79 L CA 1.111 55.966 54.840 0.025 0.000 0.749 79 L CB -0.270 41.789 42.059 -0.000 0.000 0.893 79 L HN 0.133 nan 8.230 nan 0.000 0.432 80 R N 0.090 120.601 120.500 0.018 0.000 2.105 80 R HA -0.172 4.166 4.340 -0.003 0.000 0.239 80 R C 2.322 178.639 176.300 0.028 0.000 1.135 80 R CA 1.346 57.461 56.100 0.025 0.000 0.967 80 R CB -0.169 30.142 30.300 0.020 0.000 0.861 80 R HN 0.341 nan 8.270 nan 0.000 0.442 81 K N 0.422 120.837 120.400 0.025 0.000 2.097 81 K HA -0.098 4.220 4.320 -0.003 0.000 0.206 81 K C 2.063 178.676 176.600 0.022 0.000 1.049 81 K CA 1.089 57.389 56.287 0.023 0.000 0.933 81 K CB -0.074 32.440 32.500 0.022 0.000 0.717 81 K HN 0.154 nan 8.250 nan 0.000 0.442 82 L N 0.740 121.978 121.223 0.025 0.000 2.056 82 L HA -0.170 4.168 4.340 -0.003 0.000 0.207 82 L C 2.265 179.149 176.870 0.023 0.000 1.078 82 L CA 1.052 55.905 54.840 0.021 0.000 0.749 82 L CB -0.484 41.590 42.059 0.025 0.000 0.901 82 L HN 0.153 nan 8.230 nan 0.000 0.433 83 L N -0.237 121.012 121.223 0.044 0.000 2.131 83 L HA -0.111 4.227 4.340 -0.003 0.000 0.210 83 L C 2.671 179.562 176.870 0.035 0.000 1.092 83 L CA 1.135 56.009 54.840 0.056 0.000 0.759 83 L CB -1.159 40.954 42.059 0.090 0.000 0.903 83 L HN 0.328 nan 8.230 nan 0.000 0.435 84 G N 0.018 108.834 108.800 0.028 0.000 2.462 84 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.220 84 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.220 84 G C 1.573 176.480 174.900 0.011 0.000 1.121 84 G CA 0.733 45.845 45.100 0.020 0.000 0.758 84 G HN 0.503 nan 8.290 nan 0.000 0.559 85 G N 0.660 109.464 108.800 0.006 0.000 2.498 85 G HA2 0.106 4.065 3.960 -0.003 0.000 0.219 85 G HA3 0.106 4.065 3.960 -0.003 0.000 0.219 85 G C 1.654 176.549 174.900 -0.008 0.000 1.119 85 G CA 1.134 46.232 45.100 -0.003 0.000 0.766 85 G HN 0.650 nan 8.290 nan 0.000 0.552 86 A N -0.147 122.669 122.820 -0.007 0.000 2.238 86 A HA 0.479 4.797 4.320 -0.003 0.000 0.208 86 A C 1.922 179.505 177.584 -0.001 0.000 1.177 86 A CA 1.108 53.139 52.037 -0.011 0.000 0.804 86 A CB -0.494 18.497 19.000 -0.014 0.000 0.823 86 A HN 1.510 nan 8.150 nan 0.000 0.482 87 G N -0.343 108.460 108.800 0.004 0.000 2.221 87 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.265 87 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.265 87 G C -0.008 174.898 174.900 0.011 0.000 1.041 87 G CA 0.692 45.796 45.100 0.006 0.000 0.807 87 G HN 1.225 nan 8.290 nan 0.000 0.502 88 I N -3.780 116.801 120.570 0.017 0.000 3.133 88 I HA 0.801 4.970 4.170 -0.003 0.000 0.311 88 I C -0.116 176.016 176.117 0.023 0.000 1.072 88 I CA -2.511 58.802 61.300 0.022 0.000 1.015 88 I CB 1.152 39.171 38.000 0.032 0.000 1.233 88 I HN -0.081 nan 8.210 nan 0.000 0.473 89 D N 2.370 122.785 120.400 0.024 0.000 2.365 89 D HA 0.321 4.960 4.640 -0.003 0.000 0.237 89 D C -1.898 174.421 176.300 0.031 0.000 1.190 89 D CA -2.066 51.949 54.000 0.024 0.000 0.867 89 D CB 1.408 42.220 40.800 0.021 0.000 1.050 89 D HN 0.283 nan 8.370 nan 0.000 0.491 90 P HA -0.027 nan 4.420 nan 0.000 0.223 90 P C 0.991 178.315 177.300 0.040 0.000 1.151 90 P CA 0.728 63.851 63.100 0.039 0.000 0.787 90 P CB 0.282 32.003 31.700 0.035 0.000 0.788 91 R N -0.877 119.645 120.500 0.037 0.000 2.235 91 R HA 0.028 4.366 4.340 -0.003 0.000 0.213 91 R C 1.680 178.004 176.300 0.040 0.000 1.059 91 R CA 0.688 56.813 56.100 0.042 0.000 0.997 91 R CB -0.587 29.733 30.300 0.033 0.000 0.884 91 R HN 0.170 nan 8.270 nan 0.000 0.462 92 V N -0.295 119.639 119.914 0.034 0.000 2.575 92 V HA -0.086 4.032 4.120 -0.003 0.000 0.242 92 V C 2.121 178.234 176.094 0.031 0.000 1.045 92 V CA 0.876 63.194 62.300 0.029 0.000 1.065 92 V CB 0.252 32.089 31.823 0.024 0.000 0.717 92 V HN 0.018 nan 8.190 nan 0.000 0.467 93 V N 0.067 120.004 119.914 0.037 0.000 2.358 93 V HA -0.009 4.110 4.120 -0.003 0.000 0.246 93 V C 1.046 177.156 176.094 0.027 0.000 1.047 93 V CA 1.213 63.537 62.300 0.040 0.000 1.035 93 V CB -0.186 31.675 31.823 0.064 0.000 0.658 93 V HN 0.388 nan 8.190 nan 0.000 0.452 94 L N 1.276 122.522 121.223 0.037 0.000 2.371 94 L HA 0.714 5.052 4.340 -0.003 0.000 0.262 94 L C 0.039 176.966 176.870 0.094 0.000 1.054 94 L CA -0.948 53.918 54.840 0.042 0.000 0.924 94 L CB -0.162 41.907 42.059 0.016 0.000 1.295 94 L HN 0.082 nan 8.230 nan 0.000 0.441 95 A N 3.665 126.543 122.820 0.096 0.000 2.310 95 A HA 0.808 5.127 4.320 -0.003 0.000 0.299 95 A C 0.311 177.980 177.584 0.142 0.000 1.147 95 A CA -0.107 51.987 52.037 0.095 0.000 0.818 95 A CB 0.606 19.631 19.000 0.042 0.000 1.096 95 A HN 0.985 nan 8.150 nan 0.000 0.495 96 A N 1.434 124.313 122.820 0.098 0.000 2.491 96 A HA 0.508 4.827 4.320 -0.003 0.000 0.261 96 A C 0.557 178.070 177.584 -0.119 0.000 1.101 96 A CA 0.495 52.480 52.037 -0.087 0.000 0.772 96 A CB -0.397 18.554 19.000 -0.082 0.000 1.043 96 A HN 2.086 nan 8.150 nan 0.000 0.501 97 A N 5.584 128.287 122.820 -0.195 0.000 2.842 97 A HA 0.654 4.973 4.320 -0.003 0.000 0.339 97 A C -1.511 175.975 177.584 -0.163 0.000 1.177 97 A CA -1.398 50.563 52.037 -0.126 0.000 0.797 97 A CB 0.463 19.420 19.000 -0.073 0.000 1.094 97 A HN 0.518 nan 8.150 nan 0.000 0.474 98 P HA -0.268 nan 4.420 nan 0.000 0.225 98 P C -1.209 176.028 177.300 -0.105 0.000 1.155 98 P CA 1.922 64.943 63.100 -0.131 0.000 0.863 98 P CB -0.744 30.906 31.700 -0.083 0.000 0.774 99 P HA -0.126 nan 4.420 nan 0.000 0.213 99 P C 1.257 178.497 177.300 -0.099 0.000 1.176 99 P CA 2.407 65.464 63.100 -0.072 0.000 0.919 99 P CB -0.507 31.158 31.700 -0.057 0.000 0.791 100 G N -3.829 104.877 108.800 -0.156 0.000 3.507 100 G HA2 0.354 4.313 3.960 -0.003 0.000 0.162 100 G HA3 0.354 4.313 3.960 -0.003 0.000 0.162 100 G C -1.387 173.213 174.900 -0.500 0.000 1.230 100 G CA -0.324 44.630 45.100 -0.243 0.000 1.412 100 G HN 0.115 nan 8.290 nan 0.000 0.723 101 Y N 0.086 120.379 120.300 -0.011 0.000 2.512 101 Y HA 0.803 5.352 4.550 -0.002 0.000 0.348 101 Y C 0.078 175.953 175.900 -0.041 0.000 0.990 101 Y CA -0.839 57.250 58.100 -0.018 0.000 1.033 101 Y CB 2.452 40.906 38.460 -0.009 0.000 1.259 101 Y HN 0.399 nan 8.280 nan 0.000 0.461 102 R N 2.709 123.278 120.500 0.115 0.000 2.502 102 R HA 0.497 4.835 4.340 -0.003 0.000 0.300 102 R C -2.058 174.248 176.300 0.009 0.000 0.984 102 R CA -1.009 55.108 56.100 0.029 0.000 0.882 102 R CB 1.337 31.639 30.300 0.002 0.000 1.180 102 R HN 0.722 nan 8.270 nan 0.000 0.444 103 L N 3.408 124.602 121.223 -0.048 0.000 2.283 103 L HA 0.293 4.632 4.340 -0.003 0.000 0.287 103 L C -0.740 176.081 176.870 -0.081 0.000 1.073 103 L CA 0.531 55.313 54.840 -0.097 0.000 0.822 103 L CB 1.494 43.424 42.059 -0.216 0.000 1.186 103 L HN 0.503 nan 8.230 nan 0.000 0.436 104 S N 7.280 122.955 115.700 -0.042 0.000 2.464 104 S HA 0.573 5.042 4.470 -0.003 0.000 0.313 104 S C -0.280 174.316 174.600 -0.006 0.000 1.078 104 S CA -0.446 57.742 58.200 -0.020 0.000 1.096 104 S CB -0.477 62.723 63.200 0.000 0.000 1.032 104 S HN 0.558 nan 8.310 nan 0.000 0.498 105 I N 0.238 120.799 120.570 -0.014 0.000 2.769 105 I HA 0.668 4.836 4.170 -0.003 0.000 0.298 105 I C -3.089 173.045 176.117 0.028 0.000 1.128 105 I CA -3.202 58.114 61.300 0.026 0.000 1.031 105 I CB 1.912 39.934 38.000 0.038 0.000 1.235 105 I HN 0.141 nan 8.210 nan 0.000 0.423 106 P HA 0.130 nan 4.420 nan 0.000 0.268 106 P C -0.178 177.149 177.300 0.044 0.000 1.205 106 P CA -0.019 63.104 63.100 0.039 0.000 0.771 106 P CB 0.608 32.333 31.700 0.042 0.000 0.858 107 D N 1.802 122.222 120.400 0.033 0.000 2.182 107 D HA -0.157 4.481 4.640 -0.003 0.000 0.201 107 D C 1.254 177.583 176.300 0.047 0.000 0.986 107 D CA 1.373 55.394 54.000 0.036 0.000 0.847 107 D CB -0.368 40.450 40.800 0.030 0.000 0.942 107 D HN 0.504 nan 8.370 nan 0.000 0.467 108 N N 0.285 119.012 118.700 0.044 0.000 2.521 108 N HA -0.099 4.640 4.740 -0.003 0.000 0.188 108 N C 1.012 176.554 175.510 0.053 0.000 1.146 108 N CA 0.846 53.923 53.050 0.045 0.000 0.893 108 N CB -0.676 37.833 38.487 0.036 0.000 0.975 108 N HN 0.110 nan 8.380 nan 0.000 0.451 109 T N -4.293 110.305 114.554 0.073 0.000 3.145 109 T HA 0.227 4.576 4.350 -0.003 0.000 0.255 109 T C 0.314 175.101 174.700 0.145 0.000 1.039 109 T CA -0.698 61.460 62.100 0.097 0.000 0.928 109 T CB -1.076 67.868 68.868 0.126 0.000 1.029 109 T HN 0.259 nan 8.240 nan 0.000 0.554 110 C N 2.855 122.222 119.300 0.111 0.000 2.408 110 C HA 0.541 5.000 4.460 -0.003 0.000 0.321 110 C C 1.502 176.526 174.990 0.056 0.000 1.245 110 C CA -0.542 58.542 59.018 0.110 0.000 1.523 110 C CB 1.205 28.996 27.740 0.084 0.000 2.178 110 C HN 0.593 nan 8.230 nan 0.000 0.488 111 D N 3.503 123.917 120.400 0.023 0.000 2.123 111 D HA -0.204 4.435 4.640 -0.003 0.000 0.196 111 D C 1.586 177.871 176.300 -0.025 0.000 0.992 111 D CA 1.369 55.356 54.000 -0.021 0.000 0.833 111 D CB -0.411 40.337 40.800 -0.086 0.000 0.954 111 D HN 0.501 nan 8.370 nan 0.000 0.455 112 L N 1.095 122.289 121.223 -0.049 0.000 2.046 112 L HA 0.105 4.443 4.340 -0.003 0.000 0.208 112 L C 2.421 179.351 176.870 0.099 0.000 1.077 112 L CA 2.318 57.150 54.840 -0.013 0.000 0.747 112 L CB -1.160 40.883 42.059 -0.028 0.000 0.896 112 L HN 0.179 nan 8.230 nan 0.000 0.432 113 G N -0.674 108.168 108.800 0.070 0.000 2.440 113 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.218 113 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.218 113 G C 1.741 176.682 174.900 0.069 0.000 1.154 113 G CA 0.876 46.016 45.100 0.067 0.000 0.767 113 G HN 0.436 nan 8.290 nan 0.000 0.552 114 R N -0.905 119.641 120.500 0.077 0.000 2.090 114 R HA 0.050 4.388 4.340 -0.003 0.000 0.228 114 R C 2.298 178.658 176.300 0.099 0.000 1.110 114 R CA 0.981 57.125 56.100 0.074 0.000 0.973 114 R CB -0.526 29.816 30.300 0.070 0.000 0.869 114 R HN 0.429 nan 8.270 nan 0.000 0.440 115 F N 1.533 121.479 119.950 -0.006 0.000 2.095 115 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 115 F C 2.049 177.862 175.800 0.022 0.000 1.104 115 F CA 1.387 59.398 58.000 0.019 0.000 1.232 115 F CB -0.312 38.688 39.000 -0.000 0.000 0.987 115 F HN -0.294 nan 8.300 nan 0.000 0.475 116 V N 0.690 120.615 119.914 0.017 0.000 2.295 116 V HA -0.314 3.804 4.120 -0.003 0.000 0.246 116 V C 2.776 178.793 176.094 -0.129 0.000 1.049 116 V CA 1.890 64.138 62.300 -0.086 0.000 1.024 116 V CB -1.612 30.235 31.823 0.040 0.000 0.648 116 V HN 0.516 nan 8.190 nan 0.000 0.447 117 A N -0.543 122.239 122.820 -0.063 0.000 1.877 117 A HA -0.207 4.112 4.320 -0.003 0.000 0.216 117 A C 2.219 179.737 177.584 -0.110 0.000 1.186 117 A CA 1.735 53.735 52.037 -0.061 0.000 0.620 117 A CB -0.418 18.571 19.000 -0.018 0.000 0.822 117 A HN 0.535 nan 8.150 nan 0.000 0.443 118 E N -0.257 119.878 120.200 -0.108 0.000 2.072 118 E HA -0.168 4.181 4.350 -0.003 0.000 0.191 118 E C 2.011 178.503 176.600 -0.180 0.000 0.985 118 E CA 1.241 57.582 56.400 -0.098 0.000 0.801 118 E CB -0.328 29.373 29.700 0.002 0.000 0.750 118 E HN 0.711 nan 8.360 nan 0.000 0.452 119 K N 0.580 120.798 120.400 -0.305 0.000 2.063 119 K HA -0.126 4.192 4.320 -0.003 0.000 0.208 119 K C 2.105 178.566 176.600 -0.232 0.000 1.048 119 K CA 1.698 57.785 56.287 -0.333 0.000 0.928 119 K CB -0.022 32.127 32.500 -0.584 0.000 0.713 119 K HN -0.000 nan 8.250 nan 0.000 0.442 120 T N 0.761 115.191 114.554 -0.207 0.000 2.674 120 T HA -0.149 4.200 4.350 -0.003 0.000 0.265 120 T C 1.879 176.498 174.700 -0.135 0.000 1.039 120 T CA 1.470 63.478 62.100 -0.154 0.000 1.150 120 T CB -0.357 68.468 68.868 -0.072 0.000 0.864 120 T HN 0.424 nan 8.240 nan 0.000 0.427 121 A N 1.351 124.052 122.820 -0.197 0.000 1.940 121 A HA 0.073 4.391 4.320 -0.003 0.000 0.219 121 A C 2.621 180.006 177.584 -0.333 0.000 1.176 121 A CA 1.920 53.746 52.037 -0.352 0.000 0.631 121 A CB -1.365 17.145 19.000 -0.818 0.000 0.814 121 A HN 0.527 nan 8.150 nan 0.000 0.446 122 G N -0.621 108.039 108.800 -0.234 0.000 2.422 122 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.218 122 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.218 122 G C 1.499 176.388 174.900 -0.019 0.000 1.146 122 G CA 1.193 46.291 45.100 -0.002 0.000 0.769 122 G HN 0.317 nan 8.290 nan 0.000 0.547 123 V N 0.701 120.548 119.914 -0.112 0.000 2.261 123 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 123 V C 2.574 178.583 176.094 -0.141 0.000 1.047 123 V CA 1.935 64.142 62.300 -0.155 0.000 1.015 123 V CB -0.699 30.959 31.823 -0.276 0.000 0.642 123 V HN 0.441 nan 8.190 nan 0.000 0.446 124 H N 0.094 119.138 119.070 -0.044 0.000 2.387 124 H HA -0.079 4.475 4.556 -0.003 0.000 0.299 124 H C 2.338 177.646 175.328 -0.032 0.000 1.099 124 H CA 1.716 57.741 56.048 -0.039 0.000 1.315 124 H CB -0.409 29.320 29.762 -0.056 0.000 1.380 124 H HN 0.478 nan 8.280 nan 0.000 0.513 125 A N 1.125 123.999 122.820 0.090 0.000 1.873 125 A HA -0.028 4.290 4.320 -0.003 0.000 0.215 125 A C 2.714 180.280 177.584 -0.029 0.000 1.186 125 A CA 1.611 53.679 52.037 0.052 0.000 0.616 125 A CB -0.782 18.299 19.000 0.135 0.000 0.823 125 A HN 0.416 nan 8.150 nan 0.000 0.442 126 A N -0.190 122.644 122.820 0.024 0.000 1.933 126 A HA 0.195 4.513 4.320 -0.003 0.000 0.218 126 A C 2.424 180.018 177.584 0.017 0.000 1.175 126 A CA 1.902 53.978 52.037 0.066 0.000 0.628 126 A CB -0.881 18.243 19.000 0.206 0.000 0.814 126 A HN 1.055 nan 8.150 nan 0.000 0.444 127 A N -0.539 122.292 122.820 0.018 0.000 2.015 127 A HA 0.283 4.601 4.320 -0.003 0.000 0.219 127 A C 2.122 179.693 177.584 -0.021 0.000 1.163 127 A CA 1.602 53.652 52.037 0.022 0.000 0.646 127 A CB -0.556 18.464 19.000 0.033 0.000 0.806 127 A HN 1.050 nan 8.150 nan 0.000 0.448 128 A N -1.876 120.903 122.820 -0.068 0.000 2.307 128 A HA 0.444 4.762 4.320 -0.003 0.000 0.218 128 A C 1.677 179.132 177.584 -0.215 0.000 1.228 128 A CA 1.025 53.004 52.037 -0.096 0.000 0.857 128 A CB -0.827 18.138 19.000 -0.060 0.000 0.897 128 A HN 1.778 nan 8.150 nan 0.000 0.495 129 G N -0.294 108.255 108.800 -0.418 0.000 2.148 129 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.254 129 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.254 129 G C 0.378 174.688 174.900 -0.983 0.000 0.981 129 G CA 0.320 44.900 45.100 -0.866 0.000 0.670 129 G HN 0.563 nan 8.290 nan 0.000 0.528 130 R N 0.075 120.221 120.500 -0.590 0.000 3.266 130 R HA 0.450 4.788 4.340 -0.003 0.000 0.224 130 R C 1.054 177.209 176.300 -0.242 0.000 1.525 130 R CA -0.480 55.428 56.100 -0.320 0.000 1.364 130 R CB -0.427 29.794 30.300 -0.132 0.000 1.276 130 R HN 0.404 nan 8.270 nan 0.000 0.660 131 F N 0.298 120.263 119.950 0.024 0.000 2.259 131 F HA -0.112 4.413 4.527 -0.003 0.000 0.298 131 F C 2.156 177.964 175.800 0.013 0.000 1.088 131 F CA 0.435 58.447 58.000 0.020 0.000 1.358 131 F CB 0.216 39.225 39.000 0.015 0.000 1.040 131 F HN 0.295 nan 8.300 nan 0.000 0.505 132 E N 0.975 121.267 120.200 0.153 0.000 2.031 132 E HA -0.251 4.097 4.350 -0.003 0.000 0.193 132 E C 2.192 178.809 176.600 0.029 0.000 0.994 132 E CA 1.803 58.249 56.400 0.076 0.000 0.800 132 E CB -0.724 29.002 29.700 0.043 0.000 0.752 132 E HN 0.640 nan 8.360 nan 0.000 0.447 133 Q N 0.379 120.182 119.800 0.004 0.000 2.167 133 Q HA 0.049 4.387 4.340 -0.003 0.000 0.202 133 Q C 2.146 178.146 176.000 -0.001 0.000 0.970 133 Q CA 1.322 57.090 55.803 -0.059 0.000 0.855 133 Q CB -0.317 28.388 28.738 -0.055 0.000 0.911 133 Q HN 0.138 nan 8.270 nan 0.000 0.438 134 A N 1.517 124.404 122.820 0.113 0.000 1.883 134 A HA -0.235 4.083 4.320 -0.003 0.000 0.217 134 A C 2.328 179.988 177.584 0.126 0.000 1.186 134 A CA 1.894 54.035 52.037 0.173 0.000 0.624 134 A CB -1.042 18.065 19.000 0.178 0.000 0.822 134 A HN 0.445 nan 8.150 nan 0.000 0.444 135 S N -0.860 114.895 115.700 0.093 0.000 2.382 135 S HA -0.175 4.294 4.470 -0.003 0.000 0.228 135 S C 2.183 176.799 174.600 0.027 0.000 1.027 135 S CA 1.450 59.686 58.200 0.060 0.000 0.991 135 S CB -0.332 62.901 63.200 0.055 0.000 0.823 135 S HN 0.615 nan 8.310 nan 0.000 0.469 136 R N -0.367 120.120 120.500 -0.022 0.000 2.075 136 R HA -0.038 4.301 4.340 -0.003 0.000 0.232 136 R C 2.358 178.615 176.300 -0.071 0.000 1.126 136 R CA 1.507 57.561 56.100 -0.077 0.000 0.963 136 R CB -0.544 29.664 30.300 -0.154 0.000 0.858 136 R HN 0.533 nan 8.270 nan 0.000 0.435 137 H N 0.729 119.805 119.070 0.010 0.000 2.353 137 H HA -0.085 4.469 4.556 -0.003 0.000 0.300 137 H C 2.230 177.549 175.328 -0.016 0.000 1.090 137 H CA 1.304 57.350 56.048 -0.004 0.000 1.327 137 H CB -0.141 29.614 29.762 -0.011 0.000 1.383 137 H HN 0.151 nan 8.280 nan 0.000 0.508 138 L N -0.080 121.208 121.223 0.109 0.000 2.093 138 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 138 L C 2.658 179.555 176.870 0.045 0.000 1.085 138 L CA 0.721 55.586 54.840 0.042 0.000 0.755 138 L CB -0.255 41.820 42.059 0.028 0.000 0.904 138 L HN 0.093 nan 8.230 nan 0.000 0.435 139 S N -0.119 115.610 115.700 0.047 0.000 2.370 139 S HA -0.220 4.249 4.470 -0.003 0.000 0.226 139 S C 2.198 176.841 174.600 0.071 0.000 1.033 139 S CA 1.317 59.547 58.200 0.051 0.000 1.011 139 S CB -0.320 62.901 63.200 0.035 0.000 0.852 139 S HN 0.515 nan 8.310 nan 0.000 0.457 140 A N 1.533 124.395 122.820 0.070 0.000 1.902 140 A HA 0.075 4.394 4.320 -0.003 0.000 0.217 140 A C 2.361 180.020 177.584 0.125 0.000 1.181 140 A CA 1.787 53.876 52.037 0.086 0.000 0.623 140 A CB -1.145 17.905 19.000 0.083 0.000 0.818 140 A HN 0.521 nan 8.150 nan 0.000 0.443 141 A N -0.207 122.683 122.820 0.118 0.000 1.865 141 A HA -0.086 4.232 4.320 -0.003 0.000 0.217 141 A C 2.172 180.016 177.584 0.433 0.000 1.191 141 A CA 1.620 53.769 52.037 0.186 0.000 0.623 141 A CB -0.686 18.260 19.000 -0.090 0.000 0.826 141 A HN 0.475 nan 8.150 nan 0.000 0.444 142 L N -1.249 120.145 121.223 0.285 0.000 2.141 142 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 142 L C 2.717 179.752 176.870 0.275 0.000 1.094 142 L CA 1.010 56.008 54.840 0.263 0.000 0.763 142 L CB -0.407 41.671 42.059 0.031 0.000 0.908 142 L HN 0.333 nan 8.230 nan 0.000 0.437 143 R N -0.105 120.515 120.500 0.198 0.000 2.241 143 R HA -0.125 4.213 4.340 -0.003 0.000 0.224 143 R C 1.788 178.184 176.300 0.161 0.000 1.101 143 R CA 0.643 56.836 56.100 0.155 0.000 0.995 143 R CB -0.070 30.293 30.300 0.105 0.000 0.870 143 R HN 0.352 nan 8.270 nan 0.000 0.463 144 E N -0.674 119.646 120.200 0.200 0.000 2.418 144 E HA -0.123 4.225 4.350 -0.003 0.000 0.197 144 E C -0.316 176.283 176.600 -0.003 0.000 1.026 144 E CA 0.514 56.970 56.400 0.094 0.000 0.862 144 E CB 0.020 29.776 29.700 0.094 0.000 0.799 144 E HN 0.218 nan 8.360 nan 0.000 0.518 145 W N 1.036 122.328 121.300 -0.015 0.000 2.335 145 W HA 0.199 4.854 4.660 -0.008 0.000 0.306 145 W C 1.544 178.051 176.519 -0.020 0.000 1.216 145 W CA -0.345 56.968 57.345 -0.053 0.000 1.237 145 W CB 0.662 30.074 29.460 -0.079 0.000 1.243 145 W HN -0.119 nan 8.180 nan 0.000 0.493 146 R N 1.910 122.494 120.500 0.139 0.000 2.225 146 R HA 0.413 4.752 4.340 -0.003 0.000 0.194 146 R C 0.915 177.287 176.300 0.119 0.000 0.957 146 R CA 0.417 56.576 56.100 0.099 0.000 1.042 146 R CB 0.591 30.908 30.300 0.029 0.000 1.004 146 R HN 0.639 nan 8.270 nan 0.000 0.509 147 G N 0.300 109.200 108.800 0.166 0.000 2.341 147 G HA2 0.189 4.148 3.960 -0.003 0.000 0.299 147 G HA3 0.189 4.148 3.960 -0.003 0.000 0.299 147 G C -3.023 171.998 174.900 0.203 0.000 1.274 147 G CA -1.051 44.140 45.100 0.152 0.000 0.853 147 G HN -0.255 nan 8.290 nan 0.000 0.493 148 P HA 0.346 nan 4.420 nan 0.000 0.268 148 P C 0.297 177.649 177.300 0.087 0.000 1.204 148 P CA -0.319 62.864 63.100 0.138 0.000 0.768 148 P CB 0.960 32.703 31.700 0.071 0.000 0.842 149 V N 5.852 125.819 119.914 0.087 0.000 2.539 149 V HA -0.133 3.986 4.120 -0.003 0.000 0.300 149 V C 1.338 177.434 176.094 0.004 0.000 1.019 149 V CA 0.543 62.837 62.300 -0.009 0.000 1.160 149 V CB -1.228 30.575 31.823 -0.033 0.000 0.901 149 V HN 0.547 nan 8.190 nan 0.000 0.481 150 L N 3.316 124.532 121.223 -0.012 0.000 3.739 150 L HA -0.260 4.079 4.340 -0.003 0.000 0.442 150 L C 1.350 178.202 176.870 -0.030 0.000 1.241 150 L CA 0.608 55.434 54.840 -0.024 0.000 0.819 150 L CB -1.222 40.818 42.059 -0.033 0.000 1.679 150 L HN 0.790 nan 8.230 nan 0.000 0.889 151 D N 1.344 121.737 120.400 -0.011 0.000 2.182 151 D HA -0.198 4.441 4.640 -0.003 0.000 0.201 151 D C 1.744 178.042 176.300 -0.004 0.000 0.986 151 D CA 1.768 55.767 54.000 -0.002 0.000 0.847 151 D CB 0.165 40.971 40.800 0.010 0.000 0.942 151 D HN 0.727 nan 8.370 nan 0.000 0.467 152 D N -0.382 120.014 120.400 -0.007 0.000 2.371 152 D HA -0.128 4.511 4.640 -0.003 0.000 0.221 152 D C 1.305 177.617 176.300 0.020 0.000 0.986 152 D CA 0.412 54.413 54.000 0.002 0.000 0.899 152 D CB -0.167 40.629 40.800 -0.006 0.000 0.902 152 D HN 0.363 nan 8.370 nan 0.000 0.530 153 L N 0.416 121.641 121.223 0.003 0.000 3.168 153 L HA 0.290 4.628 4.340 -0.003 0.000 0.277 153 L C 2.034 178.945 176.870 0.067 0.000 1.245 153 L CA -0.430 54.442 54.840 0.054 0.000 1.035 153 L CB 0.328 42.281 42.059 -0.176 0.000 1.399 153 L HN -0.087 nan 8.230 nan 0.000 0.580 154 R N -1.117 119.392 120.500 0.014 0.000 2.293 154 R HA -0.099 4.240 4.340 -0.003 0.000 0.219 154 R C 0.381 176.667 176.300 -0.022 0.000 1.091 154 R CA 1.120 57.206 56.100 -0.024 0.000 1.004 154 R CB -0.186 30.103 30.300 -0.018 0.000 0.865 154 R HN 0.196 nan 8.270 nan 0.000 0.469 155 D N 0.237 120.637 120.400 0.000 0.000 2.349 155 D HA 0.051 4.690 4.640 -0.003 0.000 0.215 155 D C -0.458 175.735 176.300 -0.179 0.000 1.016 155 D CA 0.356 54.301 54.000 -0.090 0.000 0.870 155 D CB -0.006 40.714 40.800 -0.133 0.000 0.917 155 D HN 0.101 nan 8.370 nan 0.000 0.524 156 F N 1.567 121.407 119.950 -0.183 0.000 2.427 156 F HA 0.099 4.623 4.527 -0.004 0.000 0.352 156 F C 1.836 177.491 175.800 -0.241 0.000 1.100 156 F CA -0.451 57.428 58.000 -0.201 0.000 1.191 156 F CB 1.109 39.931 39.000 -0.297 0.000 1.128 156 F HN -0.251 nan 8.300 nan 0.000 0.533 157 Q N 3.684 123.511 119.800 0.044 0.000 2.135 157 Q HA -0.239 4.099 4.340 -0.003 0.000 0.204 157 Q C 2.154 178.171 176.000 0.028 0.000 0.981 157 Q CA 2.035 57.850 55.803 0.021 0.000 0.856 157 Q CB -0.396 28.359 28.738 0.029 0.000 0.902 157 Q HN 0.782 nan 8.270 nan 0.000 0.425 158 F N -1.088 118.891 119.950 0.049 0.000 2.333 158 F HA -0.078 4.448 4.527 -0.001 0.000 0.300 158 F C 1.822 177.645 175.800 0.038 0.000 1.083 158 F CA 0.696 58.702 58.000 0.010 0.000 1.395 158 F CB -0.807 38.166 39.000 -0.045 0.000 1.056 158 F HN -0.151 nan 8.300 nan 0.000 0.529 159 V N 0.940 120.514 119.914 -0.567 0.000 2.307 159 V HA -0.225 3.894 4.120 -0.003 0.000 0.245 159 V C 2.720 178.795 176.094 -0.031 0.000 1.045 159 V CA 2.161 64.244 62.300 -0.361 0.000 1.024 159 V CB -0.692 30.870 31.823 -0.435 0.000 0.651 159 V HN 0.430 nan 8.190 nan 0.000 0.449 160 E N 0.670 120.850 120.200 -0.033 0.000 2.038 160 E HA -0.198 4.150 4.350 -0.003 0.000 0.195 160 E C 0.039 176.673 176.600 0.058 0.000 1.000 160 E CA 2.269 58.677 56.400 0.014 0.000 0.803 160 E CB -1.287 28.413 29.700 0.001 0.000 0.750 160 E HN 0.478 nan 8.360 nan 0.000 0.448 161 P HA -0.129 nan 4.420 nan 0.000 0.217 161 P C 1.649 179.035 177.300 0.145 0.000 1.150 161 P CA 0.941 64.100 63.100 0.098 0.000 0.832 161 P CB -0.416 31.346 31.700 0.103 0.000 0.787 162 F N 1.558 121.525 119.950 0.028 0.000 2.084 162 F HA -0.062 4.463 4.527 -0.003 0.000 0.296 162 F C 2.429 178.244 175.800 0.026 0.000 1.111 162 F CA 1.519 59.538 58.000 0.033 0.000 1.224 162 F CB -1.075 37.959 39.000 0.056 0.000 0.991 162 F HN -0.093 nan 8.300 nan 0.000 0.471 163 A N -0.545 122.301 122.820 0.043 0.000 1.883 163 A HA -0.206 4.112 4.320 -0.003 0.000 0.217 163 A C 2.215 179.785 177.584 -0.024 0.000 1.186 163 A CA 2.491 54.511 52.037 -0.028 0.000 0.624 163 A CB -1.479 17.542 19.000 0.035 0.000 0.822 163 A HN 0.444 nan 8.150 nan 0.000 0.444 164 T N 0.259 114.813 114.554 0.000 0.000 2.746 164 T HA -0.007 4.342 4.350 -0.003 0.000 0.267 164 T C 2.228 176.917 174.700 -0.019 0.000 1.039 164 T CA 1.595 63.697 62.100 0.004 0.000 1.142 164 T CB -0.495 68.384 68.868 0.017 0.000 0.866 164 T HN 0.614 nan 8.240 nan 0.000 0.444 165 A N 1.160 123.956 122.820 -0.039 0.000 1.908 165 A HA -0.013 4.306 4.320 -0.003 0.000 0.218 165 A C 2.298 179.832 177.584 -0.083 0.000 1.181 165 A CA 1.257 53.261 52.037 -0.056 0.000 0.627 165 A CB -0.868 18.100 19.000 -0.052 0.000 0.818 165 A HN 0.477 nan 8.150 nan 0.000 0.445 166 L N -0.621 120.513 121.223 -0.147 0.000 2.141 166 L HA -0.132 4.206 4.340 -0.003 0.000 0.209 166 L C 2.475 179.385 176.870 0.065 0.000 1.094 166 L CA 0.757 55.553 54.840 -0.073 0.000 0.763 166 L CB -0.355 41.581 42.059 -0.206 0.000 0.908 166 L HN 0.254 nan 8.230 nan 0.000 0.437 167 V N -0.459 119.464 119.914 0.014 0.000 2.407 167 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 167 V C 2.487 178.487 176.094 -0.158 0.000 1.055 167 V CA 1.508 63.734 62.300 -0.122 0.000 1.049 167 V CB -0.460 31.332 31.823 -0.051 0.000 0.662 167 V HN 0.434 nan 8.190 nan 0.000 0.455 168 E N 0.029 120.180 120.200 -0.082 0.000 2.110 168 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 168 E C 1.979 178.551 176.600 -0.047 0.000 0.988 168 E CA 1.363 57.720 56.400 -0.073 0.000 0.804 168 E CB -0.423 29.258 29.700 -0.031 0.000 0.745 168 E HN 0.601 nan 8.360 nan 0.000 0.458 169 D N 0.672 121.078 120.400 0.009 0.000 2.144 169 D HA -0.135 4.504 4.640 -0.003 0.000 0.199 169 D C 1.876 178.275 176.300 0.165 0.000 0.984 169 D CA 0.901 54.978 54.000 0.128 0.000 0.834 169 D CB -0.144 40.811 40.800 0.258 0.000 0.955 169 D HN 0.152 nan 8.370 nan 0.000 0.465 170 K N 0.696 121.063 120.400 -0.054 0.000 2.026 170 K HA -0.113 4.205 4.320 -0.003 0.000 0.208 170 K C 2.012 178.483 176.600 -0.215 0.000 1.048 170 K CA 0.820 56.919 56.287 -0.313 0.000 0.929 170 K CB -0.021 31.883 32.500 -0.994 0.000 0.713 170 K HN -0.079 nan 8.250 nan 0.000 0.439 171 V N 1.813 121.608 119.914 -0.199 0.000 2.287 171 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 171 V C 2.336 178.397 176.094 -0.054 0.000 1.053 171 V CA 1.681 63.883 62.300 -0.164 0.000 1.027 171 V CB -0.376 31.253 31.823 -0.323 0.000 0.646 171 V HN 0.330 nan 8.190 nan 0.000 0.447 172 L N -0.030 121.172 121.223 -0.036 0.000 2.042 172 L HA -0.211 4.127 4.340 -0.003 0.000 0.210 172 L C 2.682 179.550 176.870 -0.004 0.000 1.076 172 L CA 1.719 56.556 54.840 -0.005 0.000 0.749 172 L CB -0.739 41.327 42.059 0.011 0.000 0.893 172 L HN 0.374 nan 8.230 nan 0.000 0.432 173 A N -1.187 121.630 122.820 -0.005 0.000 1.898 173 A HA -0.219 4.099 4.320 -0.003 0.000 0.216 173 A C 2.144 179.691 177.584 -0.063 0.000 1.181 173 A CA 1.304 53.315 52.037 -0.042 0.000 0.620 173 A CB -0.734 18.271 19.000 0.008 0.000 0.819 173 A HN 0.406 nan 8.150 nan 0.000 0.442 174 H N -0.000 119.047 119.070 -0.038 0.000 2.352 174 H HA -0.100 4.454 4.556 -0.004 0.000 0.299 174 H C 2.318 177.614 175.328 -0.054 0.000 1.097 174 H CA 2.021 58.033 56.048 -0.059 0.000 1.311 174 H CB -0.663 29.037 29.762 -0.104 0.000 1.377 174 H HN 0.479 nan 8.280 nan 0.000 0.504 175 T N 0.702 115.299 114.554 0.071 0.000 2.737 175 T HA -0.061 4.288 4.350 -0.003 0.000 0.265 175 T C 2.321 177.029 174.700 0.014 0.000 1.038 175 T CA 1.211 63.325 62.100 0.024 0.000 1.144 175 T CB -0.398 68.476 68.868 0.011 0.000 0.866 175 T HN 0.431 nan 8.240 nan 0.000 0.434 176 A N 1.605 124.432 122.820 0.011 0.000 1.972 176 A HA -0.081 4.238 4.320 -0.003 0.000 0.219 176 A C 2.178 179.772 177.584 0.017 0.000 1.169 176 A CA 1.977 54.020 52.037 0.010 0.000 0.635 176 A CB -0.486 18.515 19.000 0.001 0.000 0.810 176 A HN 0.414 nan 8.150 nan 0.000 0.446 177 K N 0.409 120.821 120.400 0.020 0.000 2.026 177 K HA 0.001 4.319 4.320 -0.003 0.000 0.208 177 K C 1.995 178.604 176.600 0.015 0.000 1.048 177 K CA 1.781 58.084 56.287 0.027 0.000 0.929 177 K CB -0.610 31.913 32.500 0.039 0.000 0.713 177 K HN 0.280 nan 8.250 nan 0.000 0.439 178 A N 0.914 123.739 122.820 0.008 0.000 1.883 178 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 178 A C 2.088 179.650 177.584 -0.038 0.000 1.186 178 A CA 1.909 53.934 52.037 -0.020 0.000 0.624 178 A CB -0.669 18.312 19.000 -0.032 0.000 0.822 178 A HN 0.540 nan 8.150 nan 0.000 0.444 179 E N -0.502 119.677 120.200 -0.034 0.000 2.070 179 E HA -0.201 4.148 4.350 -0.003 0.000 0.197 179 E C 2.338 178.868 176.600 -0.116 0.000 1.004 179 E CA 1.130 57.491 56.400 -0.065 0.000 0.805 179 E CB -0.268 29.409 29.700 -0.039 0.000 0.744 179 E HN 0.627 nan 8.360 nan 0.000 0.451 180 A N 1.281 124.069 122.820 -0.053 0.000 1.898 180 A HA -0.182 4.136 4.320 -0.003 0.000 0.216 180 A C 1.980 179.534 177.584 -0.049 0.000 1.181 180 A CA 1.118 53.139 52.037 -0.027 0.000 0.620 180 A CB -0.247 18.811 19.000 0.096 0.000 0.819 180 A HN 0.088 nan 8.150 nan 0.000 0.442 181 E N 0.014 120.196 120.200 -0.031 0.000 2.110 181 E HA -0.135 4.214 4.350 -0.003 0.000 0.193 181 E C 1.977 178.543 176.600 -0.056 0.000 0.988 181 E CA 1.045 57.428 56.400 -0.028 0.000 0.804 181 E CB -0.353 29.335 29.700 -0.019 0.000 0.745 181 E HN 0.735 nan 8.360 nan 0.000 0.458 182 I N 0.993 121.514 120.570 -0.082 0.000 2.252 182 I HA -0.233 3.936 4.170 -0.003 0.000 0.245 182 I C 2.465 178.501 176.117 -0.134 0.000 1.102 182 I CA 1.021 62.267 61.300 -0.091 0.000 1.385 182 I CB -0.328 37.622 38.000 -0.082 0.000 1.064 182 I HN -0.017 nan 8.210 nan 0.000 0.414 183 A N -0.372 122.301 122.820 -0.245 0.000 2.019 183 A HA -0.212 4.107 4.320 -0.003 0.000 0.219 183 A C 2.229 179.700 177.584 -0.189 0.000 1.164 183 A CA 1.484 53.282 52.037 -0.400 0.000 0.644 183 A CB -1.057 17.285 19.000 -1.097 0.000 0.805 183 A HN 0.571 nan 8.150 nan 0.000 0.449 184 C N -1.191 118.059 119.300 -0.083 0.000 2.576 184 C HA 0.408 4.867 4.460 -0.003 0.000 0.267 184 C C 1.949 176.938 174.990 -0.001 0.000 1.364 184 C CA 0.356 59.382 59.018 0.014 0.000 1.723 184 C CB -1.284 26.480 27.740 0.041 0.000 1.778 184 C HN 1.072 nan 8.230 nan 0.000 0.572 185 G N 0.808 109.591 108.800 -0.029 0.000 2.132 185 G HA2 -0.246 3.713 3.960 -0.003 0.000 0.234 185 G HA3 -0.246 3.713 3.960 -0.003 0.000 0.234 185 G C 0.413 175.301 174.900 -0.021 0.000 0.989 185 G CA -0.110 44.977 45.100 -0.022 0.000 0.676 185 G HN 0.601 nan 8.290 nan 0.000 0.522 186 R N -0.118 120.367 120.500 -0.025 0.000 2.791 186 R HA 0.555 4.894 4.340 -0.003 0.000 0.357 186 R C 2.273 178.555 176.300 -0.031 0.000 1.173 186 R CA 0.447 56.534 56.100 -0.022 0.000 1.060 186 R CB 0.092 30.383 30.300 -0.015 0.000 1.406 186 R HN 0.394 nan 8.270 nan 0.000 0.580 187 A N 1.065 123.864 122.820 -0.035 0.000 1.903 187 A HA -0.277 4.041 4.320 -0.003 0.000 0.219 187 A C 2.176 179.734 177.584 -0.045 0.000 1.191 187 A CA 2.415 54.427 52.037 -0.042 0.000 0.638 187 A CB -0.541 18.441 19.000 -0.030 0.000 0.823 187 A HN 0.476 nan 8.150 nan 0.000 0.451 188 S N -0.114 115.570 115.700 -0.027 0.000 2.400 188 S HA 0.049 4.518 4.470 -0.003 0.000 0.232 188 S C 1.874 176.457 174.600 -0.028 0.000 1.025 188 S CA 1.397 59.585 58.200 -0.019 0.000 0.993 188 S CB -0.555 62.642 63.200 -0.005 0.000 0.808 188 S HN 1.038 nan 8.310 nan 0.000 0.478 189 A N 1.055 123.858 122.820 -0.029 0.000 2.169 189 A HA 0.349 4.668 4.320 -0.003 0.000 0.212 189 A C 2.133 179.693 177.584 -0.040 0.000 1.153 189 A CA 0.784 52.804 52.037 -0.028 0.000 0.756 189 A CB -0.503 18.486 19.000 -0.019 0.000 0.813 189 A HN 1.061 nan 8.150 nan 0.000 0.471 190 V N -3.388 116.492 119.914 -0.057 0.000 3.650 190 V HA 0.181 4.299 4.120 -0.003 0.000 0.271 190 V C 1.790 177.814 176.094 -0.116 0.000 1.281 190 V CA 0.398 62.654 62.300 -0.073 0.000 1.120 190 V CB -0.749 31.032 31.823 -0.068 0.000 0.856 190 V HN 0.397 nan 8.190 nan 0.000 0.443 191 I N 1.809 122.300 120.570 -0.131 0.000 2.127 191 I HA -0.209 3.959 4.170 -0.003 0.000 0.241 191 I C 2.976 178.994 176.117 -0.164 0.000 1.075 191 I CA 2.016 63.192 61.300 -0.206 0.000 1.334 191 I CB -0.573 37.317 38.000 -0.184 0.000 1.040 191 I HN 0.395 nan 8.210 nan 0.000 0.405 192 A N 0.293 123.055 122.820 -0.097 0.000 1.908 192 A HA -0.299 4.020 4.320 -0.003 0.000 0.218 192 A C 2.278 179.803 177.584 -0.098 0.000 1.181 192 A CA 2.219 54.210 52.037 -0.077 0.000 0.627 192 A CB -0.714 18.256 19.000 -0.050 0.000 0.818 192 A HN 0.542 nan 8.150 nan 0.000 0.445 193 E N -0.870 119.270 120.200 -0.100 0.000 2.072 193 E HA -0.158 4.191 4.350 -0.003 0.000 0.191 193 E C 1.766 178.270 176.600 -0.159 0.000 0.985 193 E CA 0.953 57.286 56.400 -0.111 0.000 0.801 193 E CB -0.155 29.495 29.700 -0.084 0.000 0.750 193 E HN 0.343 nan 8.360 nan 0.000 0.452 194 L N 1.525 122.641 121.223 -0.179 0.000 2.083 194 L HA -0.138 4.201 4.340 -0.003 0.000 0.209 194 L C 2.043 178.750 176.870 -0.272 0.000 1.083 194 L CA 1.742 56.442 54.840 -0.233 0.000 0.752 194 L CB -0.751 41.159 42.059 -0.249 0.000 0.899 194 L HN 0.207 nan 8.230 nan 0.000 0.433 195 E N -0.893 119.173 120.200 -0.222 0.000 2.085 195 E HA -0.234 4.114 4.350 -0.003 0.000 0.194 195 E C 2.226 178.738 176.600 -0.148 0.000 0.994 195 E CA 1.265 57.558 56.400 -0.178 0.000 0.801 195 E CB -0.200 29.447 29.700 -0.088 0.000 0.743 195 E HN 0.518 nan 8.360 nan 0.000 0.453 196 A N 0.904 123.646 122.820 -0.129 0.000 1.898 196 A HA -0.135 4.184 4.320 -0.003 0.000 0.216 196 A C 2.161 179.686 177.584 -0.099 0.000 1.181 196 A CA 0.979 52.961 52.037 -0.092 0.000 0.620 196 A CB -0.522 18.419 19.000 -0.097 0.000 0.819 196 A HN 0.133 nan 8.150 nan 0.000 0.442 197 L N -0.042 121.072 121.223 -0.181 0.000 2.141 197 L HA -0.132 4.207 4.340 -0.003 0.000 0.209 197 L C 2.884 179.629 176.870 -0.209 0.000 1.094 197 L CA 1.693 56.415 54.840 -0.197 0.000 0.763 197 L CB -0.621 41.278 42.059 -0.267 0.000 0.908 197 L HN 0.648 nan 8.230 nan 0.000 0.437 198 T N -3.550 110.798 114.554 -0.343 0.000 3.035 198 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 198 T C 1.586 176.138 174.700 -0.247 0.000 1.109 198 T CA 0.509 62.285 62.100 -0.540 0.000 1.119 198 T CB -0.419 67.661 68.868 -1.314 0.000 0.900 198 T HN 0.247 nan 8.240 nan 0.000 0.503 199 F N 1.812 121.608 119.950 -0.257 0.000 2.234 199 F HA 0.254 4.779 4.527 -0.004 0.000 0.296 199 F C 2.344 178.011 175.800 -0.223 0.000 1.089 199 F CA 0.992 58.888 58.000 -0.174 0.000 1.343 199 F CB -0.088 38.829 39.000 -0.138 0.000 1.040 199 F HN 0.150 nan 8.300 nan 0.000 0.498 200 E N -1.108 118.914 120.200 -0.296 0.000 2.107 200 E HA -0.160 4.188 4.350 -0.003 0.000 0.191 200 E C 0.164 176.304 176.600 -0.766 0.000 0.982 200 E CA 0.839 56.907 56.400 -0.552 0.000 0.809 200 E CB -0.049 29.335 29.700 -0.527 0.000 0.756 200 E HN 0.422 nan 8.360 nan 0.000 0.459 201 H N -0.518 118.392 119.070 -0.268 0.000 2.386 201 H HA 0.167 4.721 4.556 -0.002 0.000 0.232 201 H C -1.967 173.247 175.328 -0.190 0.000 1.416 201 H CA -1.467 54.446 56.048 -0.224 0.000 1.285 201 H CB 1.120 30.787 29.762 -0.159 0.000 1.625 201 H HN 0.249 nan 8.280 nan 0.000 0.521 202 P HA -0.130 nan 4.420 nan 0.000 0.226 202 P C 0.657 178.080 177.300 0.204 0.000 1.153 202 P CA 1.096 64.182 63.100 -0.024 0.000 0.777 202 P CB 0.026 31.531 31.700 -0.325 0.000 0.794 203 Y N -0.914 119.506 120.300 0.200 0.000 2.457 203 Y HA 0.196 4.746 4.550 0.000 0.000 0.263 203 Y C 1.251 177.240 175.900 0.149 0.000 1.164 203 Y CA -0.770 57.410 58.100 0.132 0.000 1.274 203 Y CB 0.178 38.670 38.460 0.054 0.000 1.097 203 Y HN -0.303 nan 8.280 nan 0.000 0.523 204 R N 2.050 122.731 120.500 0.301 0.000 2.408 204 R HA 0.080 4.419 4.340 -0.003 0.000 0.308 204 R C 0.436 176.910 176.300 0.291 0.000 1.210 204 R CA 0.002 56.230 56.100 0.212 0.000 1.115 204 R CB 0.297 30.653 30.300 0.093 0.000 1.127 204 R HN 0.582 nan 8.270 nan 0.000 0.523 205 E N 2.097 122.449 120.200 0.254 0.000 2.118 205 E HA -0.179 4.169 4.350 -0.003 0.000 0.195 205 E C -0.910 175.829 176.600 0.233 0.000 0.992 205 E CA 1.168 57.727 56.400 0.265 0.000 0.804 205 E CB -0.342 29.442 29.700 0.140 0.000 0.741 205 E HN 0.353 nan 8.360 nan 0.000 0.458 206 P HA -0.167 nan 4.420 nan 0.000 0.218 206 P C 1.246 178.592 177.300 0.077 0.000 1.148 206 P CA 1.089 64.247 63.100 0.097 0.000 0.822 206 P CB 0.014 31.748 31.700 0.057 0.000 0.784 207 L N -3.093 118.164 121.223 0.056 0.000 2.072 207 L HA -0.105 4.234 4.340 -0.003 0.000 0.205 207 L C 2.331 179.153 176.870 -0.080 0.000 1.079 207 L CA 1.367 56.173 54.840 -0.056 0.000 0.752 207 L CB -0.849 41.119 42.059 -0.152 0.000 0.906 207 L HN 0.031 nan 8.230 nan 0.000 0.436 208 W N 0.145 121.456 121.300 0.019 0.000 2.358 208 W HA -0.180 4.480 4.660 0.001 0.000 0.303 208 W C 2.704 179.253 176.519 0.050 0.000 1.208 208 W CA 1.486 58.855 57.345 0.039 0.000 1.274 208 W CB -0.901 28.590 29.460 0.050 0.000 1.138 208 W HN 0.014 nan 8.180 nan 0.000 0.515 209 T N 0.155 114.869 114.554 0.265 0.000 2.665 209 T HA -0.260 4.088 4.350 -0.003 0.000 0.268 209 T C 1.751 176.512 174.700 0.102 0.000 1.035 209 T CA 1.624 63.826 62.100 0.169 0.000 1.151 209 T CB -0.372 68.570 68.868 0.123 0.000 0.862 209 T HN 0.071 nan 8.240 nan 0.000 0.438 210 Q N 0.378 120.209 119.800 0.051 0.000 2.119 210 Q HA 0.045 4.383 4.340 -0.003 0.000 0.201 210 Q C 2.410 178.386 176.000 -0.040 0.000 0.972 210 Q CA 0.825 56.627 55.803 -0.003 0.000 0.847 210 Q CB -0.823 27.896 28.738 -0.032 0.000 0.903 210 Q HN 0.397 nan 8.270 nan 0.000 0.433 211 L N 0.575 121.757 121.223 -0.068 0.000 2.017 211 L HA -0.109 4.230 4.340 -0.003 0.000 0.208 211 L C 2.094 178.904 176.870 -0.100 0.000 1.073 211 L CA 1.475 56.205 54.840 -0.183 0.000 0.745 211 L CB -0.572 41.350 42.059 -0.229 0.000 0.894 211 L HN 0.109 nan 8.230 nan 0.000 0.432 212 I N -1.062 119.598 120.570 0.149 0.000 2.286 212 I HA -0.287 3.881 4.170 -0.003 0.000 0.248 212 I C 2.196 178.447 176.117 0.223 0.000 1.115 212 I CA 1.559 63.033 61.300 0.291 0.000 1.392 212 I CB -0.693 37.480 38.000 0.289 0.000 1.065 212 I HN 0.282 nan 8.210 nan 0.000 0.418 213 T N 0.764 115.399 114.554 0.135 0.000 2.708 213 T HA -0.177 4.172 4.350 -0.003 0.000 0.266 213 T C 2.109 176.882 174.700 0.121 0.000 1.037 213 T CA 1.539 63.719 62.100 0.133 0.000 1.146 213 T CB -0.357 68.554 68.868 0.071 0.000 0.865 213 T HN 0.481 nan 8.240 nan 0.000 0.435 214 A N 0.373 123.203 122.820 0.017 0.000 1.883 214 A HA -0.117 4.201 4.320 -0.003 0.000 0.217 214 A C 2.056 179.657 177.584 0.028 0.000 1.186 214 A CA 1.524 53.537 52.037 -0.040 0.000 0.624 214 A CB -1.194 17.710 19.000 -0.159 0.000 0.822 214 A HN 0.654 nan 8.150 nan 0.000 0.444 215 Y N -2.353 117.996 120.300 0.081 0.000 2.097 215 Y HA -0.322 4.226 4.550 -0.003 0.000 0.282 215 Y C 2.449 178.422 175.900 0.122 0.000 1.152 215 Y CA 1.879 60.034 58.100 0.092 0.000 1.136 215 Y CB -0.474 38.053 38.460 0.112 0.000 0.975 215 Y HN 0.500 nan 8.280 nan 0.000 0.498 216 Y N 0.273 120.689 120.300 0.194 0.000 2.224 216 Y HA -0.214 4.334 4.550 -0.003 0.000 0.289 216 Y C 1.882 177.822 175.900 0.066 0.000 1.146 216 Y CA 1.253 59.417 58.100 0.107 0.000 1.182 216 Y CB -0.204 38.305 38.460 0.082 0.000 0.983 216 Y HN 0.026 nan 8.280 nan 0.000 0.524 217 L N -0.622 120.618 121.223 0.028 0.000 2.599 217 L HA -0.024 4.314 4.340 -0.003 0.000 0.230 217 L C 1.197 178.034 176.870 -0.055 0.000 1.141 217 L CA 0.438 55.231 54.840 -0.078 0.000 0.877 217 L CB -0.126 41.925 42.059 -0.013 0.000 1.009 217 L HN 0.069 nan 8.230 nan 0.000 0.447 218 S N -0.849 114.851 115.700 -0.001 0.000 2.574 218 S HA 0.050 4.518 4.470 -0.003 0.000 0.242 218 S C 0.178 174.783 174.600 0.008 0.000 0.982 218 S CA -0.306 57.901 58.200 0.012 0.000 0.977 218 S CB -0.137 63.094 63.200 0.051 0.000 0.814 218 S HN 0.390 nan 8.310 nan 0.000 0.464 219 D N 2.096 122.470 120.400 -0.043 0.000 2.723 219 D HA -0.185 4.453 4.640 -0.003 0.000 0.236 219 D C -0.070 176.235 176.300 0.008 0.000 1.138 219 D CA 0.707 54.677 54.000 -0.049 0.000 0.676 219 D CB -0.839 39.935 40.800 -0.044 0.000 1.069 219 D HN 0.401 nan 8.370 nan 0.000 0.430 220 R N 0.433 120.969 120.500 0.059 0.000 2.835 220 R HA 0.166 4.504 4.340 -0.003 0.000 0.290 220 R C 1.326 177.685 176.300 0.098 0.000 1.410 220 R CA -0.393 55.750 56.100 0.071 0.000 1.590 220 R CB 0.634 30.998 30.300 0.107 0.000 1.288 220 R HN 0.235 nan 8.270 nan 0.000 0.637 221 Q N 0.487 120.361 119.800 0.123 0.000 2.124 221 Q HA -0.170 4.169 4.340 -0.003 0.000 0.202 221 Q C 1.662 177.714 176.000 0.086 0.000 0.977 221 Q CA 1.906 57.831 55.803 0.204 0.000 0.850 221 Q CB 0.223 29.095 28.738 0.224 0.000 0.901 221 Q HN 0.384 nan 8.270 nan 0.000 0.429 222 S N 0.592 116.307 115.700 0.025 0.000 2.359 222 S HA -0.174 4.295 4.470 -0.003 0.000 0.224 222 S C 1.395 175.950 174.600 -0.075 0.000 1.035 222 S CA 1.743 59.934 58.200 -0.016 0.000 1.018 222 S CB -0.268 62.919 63.200 -0.023 0.000 0.876 222 S HN 0.430 nan 8.310 nan 0.000 0.448 223 D N 1.226 121.520 120.400 -0.177 0.000 2.144 223 D HA -0.003 4.636 4.640 -0.003 0.000 0.199 223 D C 2.187 178.238 176.300 -0.416 0.000 0.984 223 D CA 1.219 54.953 54.000 -0.443 0.000 0.834 223 D CB -0.611 39.691 40.800 -0.829 0.000 0.955 223 D HN 0.506 nan 8.370 nan 0.000 0.465 224 A N 0.658 123.404 122.820 -0.123 0.000 1.902 224 A HA -0.105 4.213 4.320 -0.003 0.000 0.217 224 A C 2.391 180.049 177.584 0.122 0.000 1.181 224 A CA 0.858 52.983 52.037 0.147 0.000 0.623 224 A CB -0.715 18.430 19.000 0.241 0.000 0.818 224 A HN 0.192 nan 8.150 nan 0.000 0.443 225 L N -0.836 120.421 121.223 0.057 0.000 2.093 225 L HA -0.069 4.269 4.340 -0.003 0.000 0.208 225 L C 2.827 179.756 176.870 0.099 0.000 1.085 225 L CA 0.967 55.845 54.840 0.064 0.000 0.755 225 L CB -0.741 41.332 42.059 0.023 0.000 0.904 225 L HN 0.489 nan 8.230 nan 0.000 0.435 226 G N -0.371 108.455 108.800 0.044 0.000 2.422 226 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.218 226 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.218 226 G C 1.769 176.721 174.900 0.086 0.000 1.146 226 G CA 0.775 45.898 45.100 0.039 0.000 0.769 226 G HN 0.454 nan 8.290 nan 0.000 0.547 227 A N -0.076 122.831 122.820 0.144 0.000 1.933 227 A HA -0.035 4.283 4.320 -0.003 0.000 0.218 227 A C 2.176 179.891 177.584 0.218 0.000 1.175 227 A CA 1.664 53.886 52.037 0.308 0.000 0.628 227 A CB -0.620 18.691 19.000 0.518 0.000 0.814 227 A HN 0.493 nan 8.150 nan 0.000 0.444 228 Y N 0.424 120.771 120.300 0.077 0.000 2.181 228 Y HA -0.173 4.375 4.550 -0.003 0.000 0.288 228 Y C 2.493 178.341 175.900 -0.086 0.000 1.146 228 Y CA 1.970 60.061 58.100 -0.015 0.000 1.164 228 Y CB -0.231 38.225 38.460 -0.006 0.000 0.982 228 Y HN 0.225 nan 8.280 nan 0.000 0.515 229 R N -0.104 120.391 120.500 -0.008 0.000 2.120 229 R HA -0.147 4.191 4.340 -0.003 0.000 0.234 229 R C 2.364 178.553 176.300 -0.184 0.000 1.123 229 R CA 1.581 57.623 56.100 -0.097 0.000 0.975 229 R CB -0.226 30.081 30.300 0.012 0.000 0.866 229 R HN 0.395 nan 8.270 nan 0.000 0.446 230 R N -0.131 120.280 120.500 -0.149 0.000 2.066 230 R HA -0.079 4.259 4.340 -0.003 0.000 0.232 230 R C 2.339 178.396 176.300 -0.405 0.000 1.131 230 R CA 1.243 57.246 56.100 -0.161 0.000 0.955 230 R CB -0.520 29.794 30.300 0.023 0.000 0.851 230 R HN 0.087 nan 8.270 nan 0.000 0.432 231 V N 1.534 120.984 119.914 -0.773 0.000 2.548 231 V HA -0.212 3.907 4.120 -0.003 0.000 0.249 231 V C 2.270 177.973 176.094 -0.651 0.000 1.055 231 V CA 1.653 63.300 62.300 -1.089 0.000 1.065 231 V CB -0.269 30.466 31.823 -1.814 0.000 0.681 231 V HN 0.245 nan 8.190 nan 0.000 0.462 232 K N -0.673 119.352 120.400 -0.625 0.000 2.032 232 K HA -0.188 4.131 4.320 -0.003 0.000 0.209 232 K C 2.076 178.506 176.600 -0.283 0.000 1.048 232 K CA 2.218 58.217 56.287 -0.480 0.000 0.927 232 K CB -0.371 31.809 32.500 -0.532 0.000 0.712 232 K HN 0.539 nan 8.250 nan 0.000 0.441 233 T N 0.234 114.647 114.554 -0.236 0.000 2.777 233 T HA -0.103 4.245 4.350 -0.003 0.000 0.266 233 T C 1.759 176.391 174.700 -0.114 0.000 1.040 233 T CA 1.816 63.833 62.100 -0.140 0.000 1.141 233 T CB -0.362 68.447 68.868 -0.099 0.000 0.868 233 T HN 0.362 nan 8.240 nan 0.000 0.444 234 T N 2.502 116.972 114.554 -0.140 0.000 2.708 234 T HA 0.027 4.375 4.350 -0.003 0.000 0.266 234 T C 1.980 176.660 174.700 -0.034 0.000 1.037 234 T CA 0.949 63.016 62.100 -0.056 0.000 1.146 234 T CB -0.457 68.373 68.868 -0.063 0.000 0.865 234 T HN 0.248 nan 8.240 nan 0.000 0.435 235 L N 0.552 121.704 121.223 -0.118 0.000 2.093 235 L HA -0.045 4.294 4.340 -0.003 0.000 0.208 235 L C 3.018 179.820 176.870 -0.113 0.000 1.085 235 L CA 1.071 55.843 54.840 -0.113 0.000 0.755 235 L CB -0.669 41.299 42.059 -0.151 0.000 0.904 235 L HN 0.248 nan 8.230 nan 0.000 0.435 236 A N 0.139 122.893 122.820 -0.110 0.000 1.855 236 A HA -0.201 4.118 4.320 -0.003 0.000 0.215 236 A C 1.927 179.470 177.584 -0.070 0.000 1.191 236 A CA 1.889 53.874 52.037 -0.087 0.000 0.613 236 A CB -0.505 18.445 19.000 -0.083 0.000 0.829 236 A HN 0.315 nan 8.150 nan 0.000 0.442 237 D N 0.144 120.510 120.400 -0.057 0.000 2.097 237 D HA -0.094 4.544 4.640 -0.003 0.000 0.197 237 D C 1.333 177.607 176.300 -0.043 0.000 0.984 237 D CA 1.598 55.575 54.000 -0.038 0.000 0.826 237 D CB -0.487 40.301 40.800 -0.019 0.000 0.973 237 D HN 0.400 nan 8.370 nan 0.000 0.460 238 D N -0.630 119.743 120.400 -0.045 0.000 2.162 238 D HA 0.042 4.681 4.640 -0.003 0.000 0.203 238 D C 1.820 178.009 176.300 -0.184 0.000 0.967 238 D CA 0.568 54.523 54.000 -0.075 0.000 0.840 238 D CB 0.203 41.010 40.800 0.012 0.000 0.972 238 D HN 0.206 nan 8.370 nan 0.000 0.482 239 L N -1.948 119.155 121.223 -0.201 0.000 2.840 239 L HA 0.325 4.664 4.340 -0.003 0.000 0.249 239 L C 1.227 178.017 176.870 -0.132 0.000 1.119 239 L CA 0.268 54.977 54.840 -0.218 0.000 0.930 239 L CB 0.661 42.543 42.059 -0.295 0.000 1.295 239 L HN 0.099 nan 8.230 nan 0.000 0.534 240 G N 2.327 111.065 108.800 -0.103 0.000 2.147 240 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.244 240 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.244 240 G C 0.164 175.023 174.900 -0.068 0.000 1.005 240 G CA 0.669 45.725 45.100 -0.074 0.000 0.713 240 G HN 0.471 nan 8.290 nan 0.000 0.515 241 I N -3.441 117.081 120.570 -0.080 0.000 2.910 241 I HA 0.781 4.949 4.170 -0.003 0.000 0.310 241 I C -0.433 175.641 176.117 -0.070 0.000 1.043 241 I CA -1.478 59.782 61.300 -0.066 0.000 1.053 241 I CB 1.646 39.606 38.000 -0.066 0.000 1.242 241 I HN -0.158 nan 8.210 nan 0.000 0.452 242 D N 2.902 123.271 120.400 -0.053 0.000 2.348 242 D HA 0.383 5.022 4.640 -0.003 0.000 0.249 242 D C -2.391 173.876 176.300 -0.056 0.000 1.110 242 D CA -0.847 53.121 54.000 -0.053 0.000 0.967 242 D CB 0.956 41.743 40.800 -0.021 0.000 1.139 242 D HN 0.398 nan 8.370 nan 0.000 0.466 243 P HA 0.155 nan 4.420 nan 0.000 0.269 243 P C 0.153 177.466 177.300 0.022 0.000 1.209 243 P CA -0.241 62.833 63.100 -0.043 0.000 0.776 243 P CB 0.483 32.155 31.700 -0.045 0.000 0.876 244 G N 3.363 112.181 108.800 0.030 0.000 2.684 244 G HA2 0.128 4.086 3.960 -0.003 0.000 0.255 244 G HA3 0.128 4.086 3.960 -0.003 0.000 0.255 244 G C -1.412 173.522 174.900 0.056 0.000 1.219 244 G CA -0.907 44.217 45.100 0.040 0.000 0.901 244 G HN 0.332 nan 8.290 nan 0.000 0.548 245 P HA -0.099 nan 4.420 nan 0.000 0.218 245 P C 1.763 179.087 177.300 0.040 0.000 1.148 245 P CA 1.465 64.588 63.100 0.038 0.000 0.822 245 P CB -0.002 31.715 31.700 0.029 0.000 0.784 246 T N 0.698 115.281 114.554 0.049 0.000 2.708 246 T HA -0.085 4.264 4.350 -0.003 0.000 0.266 246 T C 1.990 176.728 174.700 0.062 0.000 1.037 246 T CA 1.069 63.199 62.100 0.050 0.000 1.146 246 T CB -0.846 68.055 68.868 0.056 0.000 0.865 246 T HN 0.059 nan 8.240 nan 0.000 0.435 247 L N 0.293 121.577 121.223 0.103 0.000 2.046 247 L HA -0.087 4.252 4.340 -0.003 0.000 0.208 247 L C 2.962 179.911 176.870 0.132 0.000 1.077 247 L CA 1.382 56.324 54.840 0.169 0.000 0.747 247 L CB -0.396 41.805 42.059 0.237 0.000 0.896 247 L HN 0.178 nan 8.230 nan 0.000 0.432 248 R N -0.344 120.224 120.500 0.114 0.000 2.081 248 R HA -0.145 4.194 4.340 -0.003 0.000 0.235 248 R C 2.382 178.622 176.300 -0.100 0.000 1.131 248 R CA 1.364 57.465 56.100 0.003 0.000 0.960 248 R CB -0.491 29.841 30.300 0.053 0.000 0.856 248 R HN 0.352 nan 8.270 nan 0.000 0.436 249 A N 1.351 124.143 122.820 -0.047 0.000 1.933 249 A HA -0.126 4.193 4.320 -0.003 0.000 0.218 249 A C 2.145 179.675 177.584 -0.091 0.000 1.175 249 A CA 0.902 52.904 52.037 -0.058 0.000 0.628 249 A CB -0.512 18.474 19.000 -0.023 0.000 0.814 249 A HN 0.254 nan 8.150 nan 0.000 0.444 250 L N -0.315 120.859 121.223 -0.081 0.000 2.017 250 L HA -0.236 4.103 4.340 -0.003 0.000 0.208 250 L C 2.453 179.200 176.870 -0.205 0.000 1.073 250 L CA 2.331 57.108 54.840 -0.104 0.000 0.745 250 L CB -0.518 41.521 42.059 -0.033 0.000 0.894 250 L HN 0.572 nan 8.230 nan 0.000 0.432 251 N N -0.253 118.267 118.700 -0.300 0.000 2.104 251 N HA -0.247 4.492 4.740 -0.003 0.000 0.190 251 N C 1.740 177.048 175.510 -0.338 0.000 1.024 251 N CA 1.495 54.267 53.050 -0.463 0.000 0.853 251 N CB 0.057 37.900 38.487 -1.073 0.000 1.008 251 N HN 0.238 nan 8.380 nan 0.000 0.424 252 E N 0.548 120.589 120.200 -0.263 0.000 2.058 252 E HA -0.168 4.181 4.350 -0.003 0.000 0.194 252 E C 2.113 178.622 176.600 -0.152 0.000 0.997 252 E CA 0.937 57.232 56.400 -0.175 0.000 0.801 252 E CB -0.287 29.339 29.700 -0.123 0.000 0.746 252 E HN 0.484 nan 8.360 nan 0.000 0.450 253 R N 0.239 120.645 120.500 -0.157 0.000 2.091 253 R HA -0.091 4.247 4.340 -0.003 0.000 0.238 253 R C 2.599 178.764 176.300 -0.224 0.000 1.136 253 R CA 1.221 57.234 56.100 -0.145 0.000 0.959 253 R CB -0.447 29.779 30.300 -0.123 0.000 0.856 253 R HN 0.222 nan 8.270 nan 0.000 0.437 254 I N 0.847 121.193 120.570 -0.374 0.000 2.252 254 I HA -0.275 3.893 4.170 -0.003 0.000 0.245 254 I C 2.277 178.259 176.117 -0.224 0.000 1.102 254 I CA 1.195 62.173 61.300 -0.536 0.000 1.385 254 I CB -0.280 37.355 38.000 -0.608 0.000 1.064 254 I HN 0.134 nan 8.210 nan 0.000 0.414 255 L N 0.306 121.428 121.223 -0.169 0.000 2.079 255 L HA -0.194 4.145 4.340 -0.003 0.000 0.210 255 L C 2.423 179.264 176.870 -0.049 0.000 1.081 255 L CA 1.439 56.224 54.840 -0.091 0.000 0.752 255 L CB -0.460 41.539 42.059 -0.098 0.000 0.896 255 L HN 0.188 nan 8.230 nan 0.000 0.433 256 R N 0.168 120.636 120.500 -0.054 0.000 2.310 256 R HA 0.006 4.344 4.340 -0.003 0.000 0.202 256 R C 0.107 176.419 176.300 0.020 0.000 0.933 256 R CA 0.016 56.105 56.100 -0.018 0.000 1.054 256 R CB 0.025 30.310 30.300 -0.024 0.000 0.985 256 R HN 0.448 nan 8.270 nan 0.000 0.489 257 Q N 0.552 120.380 119.800 0.046 0.000 2.423 257 Q HA -0.261 4.078 4.340 -0.003 0.000 0.332 257 Q C -1.030 175.064 176.000 0.157 0.000 1.355 257 Q CA 0.782 56.684 55.803 0.164 0.000 0.947 257 Q CB -1.937 26.900 28.738 0.165 0.000 1.189 257 Q HN 0.475 nan 8.270 nan 0.000 0.418 258 Q N 1.340 121.206 119.800 0.110 0.000 2.306 258 Q HA 0.413 4.751 4.340 -0.003 0.000 0.241 258 Q C -1.929 174.173 176.000 0.170 0.000 0.948 258 Q CA -1.895 53.965 55.803 0.095 0.000 0.886 258 Q CB 0.699 29.459 28.738 0.036 0.000 1.227 258 Q HN 0.229 nan 8.270 nan 0.000 0.457 259 P HA 0.087 nan 4.420 nan 0.000 0.271 259 P C -1.133 176.246 177.300 0.131 0.000 1.218 259 P CA -0.220 62.957 63.100 0.128 0.000 0.780 259 P CB 0.648 32.388 31.700 0.066 0.000 0.901 260 L N 2.391 123.706 121.223 0.153 0.000 2.331 260 L HA 0.390 4.729 4.340 -0.003 0.000 0.275 260 L C 0.445 177.351 176.870 0.061 0.000 1.022 260 L CA 0.156 55.063 54.840 0.112 0.000 0.812 260 L CB 0.801 42.958 42.059 0.162 0.000 1.257 260 L HN 0.314 nan 8.230 nan 0.000 0.435 261 D N 1.429 121.852 120.400 0.039 0.000 2.460 261 D HA 0.413 5.052 4.640 -0.003 0.000 0.268 261 D C 0.624 176.922 176.300 -0.003 0.000 1.153 261 D CA -0.147 53.865 54.000 0.020 0.000 0.929 261 D CB 1.422 42.238 40.800 0.026 0.000 1.015 261 D HN 0.588 nan 8.370 nan 0.000 0.502 262 A N 3.525 126.328 122.820 -0.028 0.000 2.015 262 A HA -0.128 4.191 4.320 -0.003 0.000 0.219 262 A C 1.994 179.474 177.584 -0.174 0.000 1.163 262 A CA 1.058 53.046 52.037 -0.082 0.000 0.646 262 A CB -0.031 18.915 19.000 -0.089 0.000 0.806 262 A HN 0.427 nan 8.150 nan 0.000 0.448 263 K N -0.282 120.024 120.400 -0.157 0.000 2.057 263 K HA -0.120 4.199 4.320 -0.003 0.000 0.206 263 K C 2.191 178.798 176.600 0.011 0.000 1.050 263 K CA 1.483 57.654 56.287 -0.193 0.000 0.935 263 K CB -0.132 32.391 32.500 0.038 0.000 0.715 263 K HN 0.465 nan 8.250 nan 0.000 0.439 264 K N 0.862 121.287 120.400 0.042 0.000 2.057 264 K HA -0.110 4.208 4.320 -0.003 0.000 0.207 264 K C 2.144 178.777 176.600 0.054 0.000 1.049 264 K CA 1.550 57.881 56.287 0.072 0.000 0.931 264 K CB 0.045 32.577 32.500 0.053 0.000 0.714 264 K HN -0.034 nan 8.250 nan 0.000 0.440 265 S N 0.722 116.430 115.700 0.012 0.000 2.359 265 S HA -0.197 4.272 4.470 -0.003 0.000 0.224 265 S C 2.052 176.660 174.600 0.013 0.000 1.035 265 S CA 1.406 59.611 58.200 0.008 0.000 1.018 265 S CB -0.357 62.837 63.200 -0.011 0.000 0.876 265 S HN 0.537 nan 8.310 nan 0.000 0.448 266 A N 1.581 124.382 122.820 -0.032 0.000 1.902 266 A HA -0.117 4.202 4.320 -0.003 0.000 0.217 266 A C 2.073 179.764 177.584 0.178 0.000 1.181 266 A CA 1.457 53.495 52.037 0.001 0.000 0.623 266 A CB -0.420 18.426 19.000 -0.256 0.000 0.818 266 A HN 0.440 nan 8.150 nan 0.000 0.443 267 K N -0.892 119.665 120.400 0.262 0.000 2.057 267 K HA -0.097 4.222 4.320 -0.003 0.000 0.207 267 K C 2.130 178.804 176.600 0.122 0.000 1.049 267 K CA 1.763 58.192 56.287 0.236 0.000 0.931 267 K CB -0.412 32.226 32.500 0.230 0.000 0.714 267 K HN 0.488 nan 8.250 nan 0.000 0.440 268 T N 0.683 115.292 114.554 0.093 0.000 2.708 268 T HA -0.125 4.223 4.350 -0.003 0.000 0.266 268 T C 1.942 176.673 174.700 0.051 0.000 1.037 268 T CA 1.788 63.925 62.100 0.062 0.000 1.146 268 T CB -0.389 68.509 68.868 0.050 0.000 0.865 268 T HN 0.261 nan 8.240 nan 0.000 0.435 269 T N 2.014 116.598 114.554 0.050 0.000 2.684 269 T HA -0.052 4.296 4.350 -0.003 0.000 0.267 269 T C 2.398 177.117 174.700 0.032 0.000 1.036 269 T CA 1.253 63.375 62.100 0.038 0.000 1.148 269 T CB -0.551 68.336 68.868 0.033 0.000 0.863 269 T HN 0.442 nan 8.240 nan 0.000 0.436 270 A N 1.323 124.170 122.820 0.046 0.000 1.898 270 A HA 0.223 4.542 4.320 -0.003 0.000 0.216 270 A C 2.644 180.232 177.584 0.006 0.000 1.181 270 A CA 1.718 53.769 52.037 0.022 0.000 0.620 270 A CB -1.062 17.968 19.000 0.051 0.000 0.819 270 A HN 0.499 nan 8.150 nan 0.000 0.442 271 A N -0.377 122.461 122.820 0.029 0.000 1.933 271 A HA 0.100 4.418 4.320 -0.003 0.000 0.218 271 A C 2.389 179.986 177.584 0.023 0.000 1.175 271 A CA 1.913 53.968 52.037 0.028 0.000 0.628 271 A CB -1.361 17.663 19.000 0.040 0.000 0.814 271 A HN 0.736 nan 8.150 nan 0.000 0.444 272 G N -1.206 107.608 108.800 0.024 0.000 2.422 272 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.218 272 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.218 272 G C 1.509 176.419 174.900 0.017 0.000 1.146 272 G CA 1.629 46.744 45.100 0.025 0.000 0.769 272 G HN 0.455 nan 8.290 nan 0.000 0.547 273 T N 0.719 115.272 114.554 -0.002 0.000 2.942 273 T HA -0.026 4.323 4.350 -0.003 0.000 0.265 273 T C 2.537 177.211 174.700 -0.043 0.000 1.062 273 T CA 0.835 62.921 62.100 -0.022 0.000 1.139 273 T CB -0.057 68.782 68.868 -0.048 0.000 0.883 273 T HN 0.071 nan 8.240 nan 0.000 0.468 274 V N 2.037 121.920 119.914 -0.052 0.000 2.332 274 V HA -0.214 3.905 4.120 -0.003 0.000 0.248 274 V C 2.785 178.894 176.094 0.025 0.000 1.055 274 V CA 2.030 64.306 62.300 -0.039 0.000 1.038 274 V CB -1.277 30.551 31.823 0.008 0.000 0.651 274 V HN 0.524 nan 8.190 nan 0.000 0.450 275 T N 0.287 114.859 114.554 0.031 0.000 2.684 275 T HA -0.189 4.160 4.350 -0.003 0.000 0.267 275 T C 1.913 176.644 174.700 0.051 0.000 1.036 275 T CA 1.870 63.997 62.100 0.044 0.000 1.148 275 T CB -0.317 68.577 68.868 0.042 0.000 0.863 275 T HN 0.344 nan 8.240 nan 0.000 0.436 276 V N 1.264 121.207 119.914 0.049 0.000 2.427 276 V HA -0.068 4.050 4.120 -0.003 0.000 0.248 276 V C 2.477 178.611 176.094 0.067 0.000 1.051 276 V CA 1.260 63.600 62.300 0.066 0.000 1.048 276 V CB -0.766 31.098 31.823 0.068 0.000 0.666 276 V HN 0.401 nan 8.190 nan 0.000 0.456 277 L N -0.027 121.221 121.223 0.041 0.000 2.017 277 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 277 L C 2.310 179.227 176.870 0.079 0.000 1.073 277 L CA 1.618 56.486 54.840 0.048 0.000 0.745 277 L CB -0.683 41.379 42.059 0.004 0.000 0.894 277 L HN 0.315 nan 8.230 nan 0.000 0.432 278 D N -0.732 119.718 120.400 0.083 0.000 2.309 278 D HA -0.211 4.427 4.640 -0.003 0.000 0.212 278 D C 2.057 178.397 176.300 0.067 0.000 0.968 278 D CA 0.786 54.834 54.000 0.079 0.000 0.882 278 D CB -0.008 40.837 40.800 0.075 0.000 0.918 278 D HN 0.461 nan 8.370 nan 0.000 0.503 279 Q N 0.304 120.147 119.800 0.071 0.000 2.376 279 Q HA 0.027 4.365 4.340 -0.003 0.000 0.206 279 Q C 1.663 177.715 176.000 0.087 0.000 0.921 279 Q CA 0.242 56.088 55.803 0.072 0.000 0.911 279 Q CB 0.266 29.049 28.738 0.074 0.000 1.032 279 Q HN 0.102 nan 8.270 nan 0.000 0.510 280 R N 0.157 120.718 120.500 0.102 0.000 2.276 280 R HA 0.088 4.427 4.340 -0.003 0.000 0.203 280 R C -0.041 176.315 176.300 0.093 0.000 1.017 280 R CA 0.669 56.841 56.100 0.120 0.000 1.010 280 R CB 0.441 30.819 30.300 0.129 0.000 0.900 280 R HN 0.070 nan 8.270 nan 0.000 0.469 281 T N 1.226 115.826 114.554 0.076 0.000 2.758 281 T HA 0.360 4.709 4.350 -0.003 0.000 0.285 281 T C 0.036 174.766 174.700 0.050 0.000 0.981 281 T CA -0.372 61.765 62.100 0.061 0.000 0.965 281 T CB 1.736 70.639 68.868 0.059 0.000 0.927 281 T HN -0.027 nan 8.240 nan 0.000 0.448 282 M N 1.757 121.384 119.600 0.045 0.000 2.291 282 M HA 0.401 4.879 4.480 -0.003 0.000 0.324 282 M C 1.736 178.051 176.300 0.026 0.000 1.148 282 M CA -0.721 54.600 55.300 0.036 0.000 1.104 282 M CB 0.784 33.406 32.600 0.038 0.000 1.483 282 M HN 0.754 nan 8.290 nan 0.000 0.467 283 A N 0.764 123.597 122.820 0.020 0.000 2.076 283 A HA -0.126 4.193 4.320 -0.003 0.000 0.220 283 A C 2.191 179.782 177.584 0.012 0.000 1.160 283 A CA 2.226 54.271 52.037 0.014 0.000 0.653 283 A CB -1.271 17.736 19.000 0.011 0.000 0.801 283 A HN 1.016 nan 8.150 nan 0.000 0.455 284 S N -1.843 113.866 115.700 0.016 0.000 2.515 284 S HA 0.324 4.792 4.470 -0.003 0.000 0.231 284 S C 1.941 176.549 174.600 0.014 0.000 0.987 284 S CA 1.363 59.572 58.200 0.014 0.000 0.936 284 S CB -0.452 62.759 63.200 0.018 0.000 0.766 284 S HN 1.906 nan 8.310 nan 0.000 0.528 285 G N -1.937 106.872 108.800 0.016 0.000 2.258 285 G HA2 0.062 4.021 3.960 -0.003 0.000 0.233 285 G HA3 0.062 4.021 3.960 -0.003 0.000 0.233 285 G C 0.454 175.368 174.900 0.022 0.000 1.006 285 G CA 1.018 46.127 45.100 0.015 0.000 0.620 285 G HN 1.496 nan 8.290 nan 0.000 0.511 286 Q N -0.249 119.567 119.800 0.026 0.000 2.368 286 Q HA 0.825 5.163 4.340 -0.003 0.000 0.237 286 Q C 0.522 176.548 176.000 0.043 0.000 0.987 286 Q CA 1.349 57.171 55.803 0.032 0.000 0.896 286 Q CB -0.274 28.482 28.738 0.030 0.000 1.241 286 Q HN 2.265 nan 8.270 nan 0.000 0.485 287 Q N -0.054 119.776 119.800 0.050 0.000 2.311 287 Q HA 0.593 4.932 4.340 -0.003 0.000 0.272 287 Q C 0.548 176.595 176.000 0.079 0.000 1.012 287 Q CA 0.036 55.880 55.803 0.069 0.000 0.891 287 Q CB 0.076 28.858 28.738 0.073 0.000 1.201 287 Q HN 1.987 nan 8.270 nan 0.000 0.391 288 A N 1.808 124.684 122.820 0.094 0.000 2.425 288 A HA 0.521 4.840 4.320 -0.003 0.000 0.242 288 A C 0.158 177.813 177.584 0.118 0.000 1.077 288 A CA -0.162 51.935 52.037 0.100 0.000 0.781 288 A CB 0.529 19.586 19.000 0.095 0.000 1.020 288 A HN 1.149 nan 8.150 nan 0.000 0.494 289 V N 1.840 121.825 119.914 0.118 0.000 2.461 289 V HA 0.450 4.568 4.120 -0.003 0.000 0.275 289 V C 0.949 177.066 176.094 0.039 0.000 1.047 289 V CA 0.010 62.346 62.300 0.060 0.000 0.955 289 V CB 0.582 32.408 31.823 0.005 0.000 0.988 289 V HN 1.092 nan 8.190 nan 0.000 0.471 290 A N 5.175 127.940 122.820 -0.092 0.000 2.351 290 A HA 0.707 5.026 4.320 -0.003 0.000 0.257 290 A C -0.998 176.358 177.584 -0.379 0.000 1.087 290 A CA -0.058 51.801 52.037 -0.297 0.000 0.798 290 A CB 0.255 18.848 19.000 -0.680 0.000 1.033 290 A HN 0.723 nan 8.150 nan 0.000 0.488 291 Y N -0.249 119.805 120.300 -0.409 0.000 2.512 291 Y HA 0.501 5.050 4.550 -0.002 0.000 0.348 291 Y C -0.207 175.496 175.900 -0.327 0.000 0.990 291 Y CA -0.544 57.348 58.100 -0.348 0.000 1.033 291 Y CB 2.092 40.283 38.460 -0.448 0.000 1.259 291 Y HN 0.521 nan 8.280 nan 0.000 0.461 292 L N 4.282 125.467 121.223 -0.063 0.000 2.265 292 L HA 0.377 4.716 4.340 -0.003 0.000 0.289 292 L C -0.727 176.200 176.870 0.095 0.000 1.033 292 L CA -0.533 54.326 54.840 0.032 0.000 0.814 292 L CB 0.520 42.498 42.059 -0.134 0.000 1.203 292 L HN 0.598 nan 8.230 nan 0.000 0.423 293 H N 2.915 122.176 119.070 0.318 0.000 2.597 293 H HA 0.113 4.667 4.556 -0.002 0.000 0.303 293 H C -0.678 174.864 175.328 0.357 0.000 1.057 293 H CA -0.615 55.601 56.048 0.281 0.000 1.261 293 H CB 1.709 31.545 29.762 0.124 0.000 1.397 293 H HN 0.505 nan 8.280 nan 0.000 0.461 294 D N 3.957 124.649 120.400 0.487 0.000 2.382 294 D HA -0.031 4.607 4.640 -0.003 0.000 0.259 294 D C 1.323 177.675 176.300 0.086 0.000 1.224 294 D CA 0.029 54.164 54.000 0.226 0.000 0.894 294 D CB 0.647 41.610 40.800 0.271 0.000 1.127 294 D HN 0.536 nan 8.370 nan 0.000 0.487 295 I N 3.436 123.994 120.570 -0.020 0.000 2.286 295 I HA -0.267 3.902 4.170 -0.003 0.000 0.248 295 I C 2.390 178.501 176.117 -0.010 0.000 1.115 295 I CA 1.011 62.314 61.300 0.004 0.000 1.392 295 I CB -0.076 37.924 38.000 0.000 0.000 1.065 295 I HN 0.429 nan 8.210 nan 0.000 0.418 296 A N 0.426 123.217 122.820 -0.048 0.000 1.872 296 A HA -0.160 4.159 4.320 -0.003 0.000 0.214 296 A C 2.460 180.038 177.584 -0.009 0.000 1.187 296 A CA 1.975 53.989 52.037 -0.038 0.000 0.614 296 A CB -0.586 18.370 19.000 -0.074 0.000 0.826 296 A HN 0.487 nan 8.150 nan 0.000 0.442 297 S N -2.938 112.769 115.700 0.011 0.000 2.483 297 S HA 0.399 4.868 4.470 -0.003 0.000 0.221 297 S C 1.547 176.168 174.600 0.034 0.000 1.030 297 S CA 1.213 59.430 58.200 0.029 0.000 0.925 297 S CB 0.147 63.379 63.200 0.053 0.000 0.795 297 S HN 1.905 nan 8.310 nan 0.000 0.511 298 G N 1.627 110.461 108.800 0.055 0.000 2.199 298 G HA2 -0.309 3.650 3.960 -0.003 0.000 0.254 298 G HA3 -0.309 3.650 3.960 -0.003 0.000 0.254 298 G C 0.156 175.106 174.900 0.083 0.000 0.982 298 G CA 0.145 45.283 45.100 0.063 0.000 0.632 298 G HN 0.749 nan 8.290 nan 0.000 0.529 299 R N 1.135 121.666 120.500 0.052 0.000 2.484 299 R HA 0.446 4.784 4.340 -0.003 0.000 0.293 299 R C 0.874 177.140 176.300 -0.057 0.000 1.023 299 R CA 0.643 56.710 56.100 -0.055 0.000 1.037 299 R CB 0.028 30.230 30.300 -0.163 0.000 0.951 299 R HN 0.360 nan 8.270 nan 0.000 0.418 300 G N 3.531 112.273 108.800 -0.096 0.000 2.332 300 G HA2 0.307 4.265 3.960 -0.003 0.000 0.310 300 G HA3 0.307 4.265 3.960 -0.003 0.000 0.310 300 G C -1.416 173.368 174.900 -0.192 0.000 1.123 300 G CA -0.453 44.581 45.100 -0.109 0.000 0.873 300 G HN 0.588 nan 8.290 nan 0.000 0.460 301 Y N 3.310 123.603 120.300 -0.011 0.000 2.478 301 Y HA 0.311 4.860 4.550 -0.002 0.000 0.329 301 Y C -1.769 173.986 175.900 -0.241 0.000 0.967 301 Y CA -2.309 55.743 58.100 -0.080 0.000 1.255 301 Y CB 2.097 40.489 38.460 -0.115 0.000 1.103 301 Y HN 0.373 nan 8.280 nan 0.000 0.497 302 P HA 0.055 nan 4.420 nan 0.000 0.271 302 P C -0.491 176.602 177.300 -0.345 0.000 1.216 302 P CA 0.005 62.675 63.100 -0.717 0.000 0.771 302 P CB 1.336 32.682 31.700 -0.590 0.000 0.864 303 L N 3.988 125.008 121.223 -0.338 0.000 2.356 303 L HA 0.171 4.510 4.340 -0.003 0.000 0.282 303 L C 1.630 178.451 176.870 -0.082 0.000 1.132 303 L CA 0.100 54.865 54.840 -0.125 0.000 0.923 303 L CB -0.231 41.814 42.059 -0.025 0.000 1.278 303 L HN 0.387 nan 8.230 nan 0.000 0.436 304 Q N 1.637 121.391 119.800 -0.077 0.000 2.354 304 Q HA 0.179 4.517 4.340 -0.003 0.000 0.203 304 Q C 0.714 176.696 176.000 -0.030 0.000 0.933 304 Q CA 0.332 56.100 55.803 -0.059 0.000 0.901 304 Q CB 0.783 29.483 28.738 -0.064 0.000 1.007 304 Q HN 0.784 nan 8.270 nan 0.000 0.495 305 A N -0.321 122.485 122.820 -0.023 0.000 2.344 305 A HA 0.696 5.015 4.320 -0.003 0.000 0.307 305 A C 0.586 178.169 177.584 -0.002 0.000 1.151 305 A CA 0.009 52.027 52.037 -0.032 0.000 0.842 305 A CB 0.635 19.599 19.000 -0.061 0.000 1.350 305 A HN 0.145 nan 8.150 nan 0.000 0.459 306 A N -0.481 122.317 122.820 -0.036 0.000 2.019 306 A HA 0.409 4.728 4.320 -0.003 0.000 0.219 306 A C 1.173 178.777 177.584 0.033 0.000 1.164 306 A CA 1.816 53.853 52.037 -0.001 0.000 0.644 306 A CB -0.496 18.445 19.000 -0.097 0.000 0.805 306 A HN 1.999 nan 8.150 nan 0.000 0.449 307 A N -0.802 122.005 122.820 -0.021 0.000 2.343 307 A HA 0.611 4.930 4.320 -0.003 0.000 0.316 307 A C -0.404 177.179 177.584 -0.002 0.000 1.104 307 A CA -0.304 51.741 52.037 0.013 0.000 0.768 307 A CB 0.913 19.912 19.000 -0.001 0.000 1.213 307 A HN 0.090 nan 8.150 nan 0.000 0.456 308 T N 3.052 117.613 114.554 0.011 0.000 2.912 308 T HA 0.353 4.701 4.350 -0.003 0.000 0.326 308 T C -0.060 174.618 174.700 -0.037 0.000 1.080 308 T CA -0.298 61.787 62.100 -0.025 0.000 1.000 308 T CB 0.253 69.101 68.868 -0.035 0.000 1.008 308 T HN 0.651 nan 8.240 nan 0.000 0.473 309 R N 2.625 123.105 120.500 -0.033 0.000 2.340 309 R HA 0.600 4.939 4.340 -0.003 0.000 0.300 309 R C -0.394 175.877 176.300 -0.048 0.000 1.069 309 R CA -0.338 55.754 56.100 -0.014 0.000 0.984 309 R CB 0.753 31.062 30.300 0.016 0.000 1.003 309 R HN 0.549 nan 8.270 nan 0.000 0.459 310 I N 1.584 122.129 120.570 -0.042 0.000 2.466 310 I HA 0.638 4.806 4.170 -0.003 0.000 0.289 310 I C 0.390 176.489 176.117 -0.031 0.000 1.026 310 I CA -0.419 60.819 61.300 -0.103 0.000 1.078 310 I CB 2.306 40.196 38.000 -0.184 0.000 1.249 310 I HN 0.786 nan 8.210 nan 0.000 0.429 311 G N 4.092 112.850 108.800 -0.070 0.000 2.342 311 G HA2 0.221 4.180 3.960 -0.003 0.000 0.297 311 G HA3 0.221 4.180 3.960 -0.003 0.000 0.297 311 G C -0.359 174.487 174.900 -0.090 0.000 1.313 311 G CA -0.722 44.356 45.100 -0.038 0.000 0.830 311 G HN 0.558 nan 8.290 nan 0.000 0.506 312 R N -0.855 119.599 120.500 -0.077 0.000 2.127 312 R HA 0.248 4.586 4.340 -0.003 0.000 0.217 312 R C 1.042 177.290 176.300 -0.087 0.000 1.074 312 R CA 0.022 56.083 56.100 -0.066 0.000 0.991 312 R CB -0.257 30.028 30.300 -0.025 0.000 0.895 312 R HN 0.422 nan 8.270 nan 0.000 0.450 313 L N 3.041 124.154 121.223 -0.183 0.000 2.525 313 L HA -0.089 4.250 4.340 -0.003 0.000 0.278 313 L C 1.675 178.435 176.870 -0.184 0.000 1.218 313 L CA 0.201 54.907 54.840 -0.222 0.000 0.878 313 L CB 0.790 42.548 42.059 -0.502 0.000 1.127 313 L HN 0.544 nan 8.230 nan 0.000 0.492 314 H N 2.565 121.589 119.070 -0.076 0.000 2.431 314 H HA -0.203 4.351 4.556 -0.002 0.000 0.297 314 H C 0.995 176.311 175.328 -0.020 0.000 1.115 314 H CA 1.656 57.679 56.048 -0.041 0.000 1.277 314 H CB -0.372 29.367 29.762 -0.038 0.000 1.372 314 H HN 0.772 nan 8.280 nan 0.000 0.516 315 D N 0.389 120.436 120.400 -0.588 0.000 2.340 315 D HA -0.051 4.588 4.640 -0.003 0.000 0.220 315 D C 0.202 176.442 176.300 -0.099 0.000 1.039 315 D CA -0.429 53.396 54.000 -0.292 0.000 0.866 315 D CB -0.531 40.068 40.800 -0.334 0.000 0.913 315 D HN 0.180 nan 8.370 nan 0.000 0.523 316 N N 1.107 119.755 118.700 -0.087 0.000 2.444 316 N HA -0.020 4.719 4.740 -0.003 0.000 0.255 316 N C 0.500 175.986 175.510 -0.040 0.000 1.255 316 N CA -0.040 52.990 53.050 -0.033 0.000 0.933 316 N CB 1.046 39.503 38.487 -0.049 0.000 1.143 316 N HN 0.090 nan 8.380 nan 0.000 0.453 317 D N 0.811 121.185 120.400 -0.043 0.000 2.149 317 D HA 0.039 4.677 4.640 -0.003 0.000 0.201 317 D C 0.400 176.662 176.300 -0.063 0.000 0.972 317 D CA 1.169 55.142 54.000 -0.044 0.000 0.835 317 D CB 0.586 41.357 40.800 -0.048 0.000 0.966 317 D HN 0.438 nan 8.370 nan 0.000 0.476 318 I N 1.626 122.114 120.570 -0.136 0.000 2.382 318 I HA 0.128 4.297 4.170 -0.003 0.000 0.286 318 I C -0.589 175.410 176.117 -0.198 0.000 1.002 318 I CA -0.612 60.542 61.300 -0.244 0.000 1.135 318 I CB 2.539 40.216 38.000 -0.538 0.000 1.288 318 I HN -0.373 nan 8.210 nan 0.000 0.448 319 V N 7.700 127.544 119.914 -0.117 0.000 2.364 319 V HA 0.341 4.459 4.120 -0.003 0.000 0.272 319 V C 0.091 176.123 176.094 -0.103 0.000 1.036 319 V CA -0.419 61.830 62.300 -0.085 0.000 0.880 319 V CB 1.257 33.069 31.823 -0.018 0.000 0.991 319 V HN 0.468 nan 8.190 nan 0.000 0.460 320 L N 4.215 125.339 121.223 -0.166 0.000 2.301 320 L HA 0.452 4.791 4.340 -0.003 0.000 0.278 320 L C -0.087 176.713 176.870 -0.116 0.000 1.022 320 L CA -0.456 54.227 54.840 -0.261 0.000 0.854 320 L CB 1.246 42.949 42.059 -0.594 0.000 1.226 320 L HN 0.506 nan 8.230 nan 0.000 0.429 321 D N 2.200 122.599 120.400 -0.002 0.000 2.619 321 D HA 0.158 4.797 4.640 -0.003 0.000 0.224 321 D C -0.544 175.812 176.300 0.094 0.000 1.133 321 D CA 0.341 54.367 54.000 0.043 0.000 1.017 321 D CB 0.425 41.256 40.800 0.052 0.000 1.077 321 D HN 0.287 nan 8.370 nan 0.000 0.503 322 S N 0.493 116.255 115.700 0.104 0.000 2.532 322 S HA 0.541 5.009 4.470 -0.003 0.000 0.299 322 S C 1.066 175.723 174.600 0.095 0.000 1.105 322 S CA -0.504 57.781 58.200 0.142 0.000 1.018 322 S CB 1.912 65.282 63.200 0.283 0.000 1.021 322 S HN 0.347 nan 8.310 nan 0.000 0.483 323 A N 2.948 125.813 122.820 0.076 0.000 1.986 323 A HA -0.203 4.115 4.320 -0.003 0.000 0.220 323 A C 1.775 179.402 177.584 0.072 0.000 1.171 323 A CA 2.232 54.305 52.037 0.061 0.000 0.640 323 A CB -0.659 18.370 19.000 0.048 0.000 0.811 323 A HN 0.848 nan 8.150 nan 0.000 0.451 324 N N -0.399 118.354 118.700 0.089 0.000 2.467 324 N HA 0.043 4.781 4.740 -0.003 0.000 0.184 324 N C -0.011 175.591 175.510 0.154 0.000 1.106 324 N CA 0.527 53.640 53.050 0.105 0.000 0.892 324 N CB -0.634 37.913 38.487 0.099 0.000 0.969 324 N HN 0.192 nan 8.380 nan 0.000 0.454 325 V N 1.354 121.361 119.914 0.154 0.000 2.461 325 V HA 0.165 4.284 4.120 -0.003 0.000 0.275 325 V C 0.404 176.626 176.094 0.213 0.000 1.047 325 V CA -0.691 61.744 62.300 0.224 0.000 0.955 325 V CB 0.999 32.869 31.823 0.077 0.000 0.988 325 V HN 0.150 nan 8.190 nan 0.000 0.471 326 S N 4.786 120.674 115.700 0.314 0.000 2.568 326 S HA 0.128 4.596 4.470 -0.003 0.000 0.282 326 S C 1.420 176.047 174.600 0.046 0.000 1.338 326 S CA -0.402 57.846 58.200 0.081 0.000 1.045 326 S CB 0.528 63.662 63.200 -0.109 0.000 0.873 326 S HN 0.695 nan 8.310 nan 0.000 0.516 327 R N 1.036 121.509 120.500 -0.044 0.000 2.105 327 R HA -0.090 4.248 4.340 -0.003 0.000 0.239 327 R C -0.100 175.957 176.300 -0.405 0.000 1.135 327 R CA 1.268 57.249 56.100 -0.200 0.000 0.967 327 R CB -0.176 29.998 30.300 -0.211 0.000 0.861 327 R HN 0.647 nan 8.270 nan 0.000 0.442 328 H N -1.472 117.607 119.070 0.014 0.000 2.792 328 H HA 0.140 4.694 4.556 -0.002 0.000 0.298 328 H C -0.094 175.257 175.328 0.038 0.000 1.042 328 H CA -0.306 55.753 56.048 0.017 0.000 1.300 328 H CB 1.411 31.175 29.762 0.004 0.000 1.431 328 H HN 0.134 nan 8.280 nan 0.000 0.496 329 H N 2.511 121.617 119.070 0.061 0.000 2.406 329 H HA 0.578 5.133 4.556 -0.003 0.000 0.304 329 H C 0.232 175.579 175.328 0.031 0.000 1.042 329 H CA 0.675 56.744 56.048 0.035 0.000 1.360 329 H CB 0.715 30.481 29.762 0.007 0.000 1.448 329 H HN 0.644 nan 8.280 nan 0.000 0.553 330 A N 0.027 122.974 122.820 0.212 0.000 2.602 330 A HA 0.604 4.922 4.320 -0.003 0.000 0.290 330 A C -1.803 175.814 177.584 0.056 0.000 1.114 330 A CA -0.262 51.848 52.037 0.123 0.000 0.683 330 A CB 1.574 20.642 19.000 0.114 0.000 1.281 330 A HN 0.163 nan 8.150 nan 0.000 0.416 331 V N 0.758 120.693 119.914 0.036 0.000 2.851 331 V HA 0.629 4.748 4.120 -0.003 0.000 0.307 331 V C -1.641 174.462 176.094 0.016 0.000 1.129 331 V CA -0.537 61.776 62.300 0.023 0.000 0.932 331 V CB 1.684 33.534 31.823 0.045 0.000 1.024 331 V HN 0.750 nan 8.190 nan 0.000 0.426 332 I N 6.500 127.076 120.570 0.010 0.000 2.339 332 I HA 0.520 4.688 4.170 -0.003 0.000 0.290 332 I C -0.470 175.706 176.117 0.099 0.000 0.994 332 I CA -0.783 60.535 61.300 0.031 0.000 1.191 332 I CB 1.816 39.816 38.000 0.000 0.000 1.343 332 I HN 0.289 nan 8.210 nan 0.000 0.458 333 V N 4.860 124.850 119.914 0.126 0.000 2.483 333 V HA 0.293 4.411 4.120 -0.003 0.000 0.295 333 V C -0.508 175.684 176.094 0.162 0.000 1.035 333 V CA -0.456 61.948 62.300 0.174 0.000 0.896 333 V CB 2.107 34.057 31.823 0.212 0.000 0.986 333 V HN 0.638 nan 8.190 nan 0.000 0.447 334 D N 2.350 122.836 120.400 0.142 0.000 2.349 334 D HA 0.278 4.916 4.640 -0.003 0.000 0.232 334 D C 1.029 177.347 176.300 0.030 0.000 1.071 334 D CA -0.062 53.892 54.000 -0.076 0.000 0.832 334 D CB 1.947 42.695 40.800 -0.086 0.000 1.086 334 D HN 0.657 nan 8.370 nan 0.000 0.504 335 T N 0.641 115.156 114.554 -0.065 0.000 3.081 335 T HA 0.280 4.628 4.350 -0.003 0.000 0.255 335 T C 1.518 176.218 174.700 -0.000 0.000 1.113 335 T CA 0.599 62.679 62.100 -0.034 0.000 1.082 335 T CB 0.096 68.912 68.868 -0.088 0.000 0.939 335 T HN 0.629 nan 8.240 nan 0.000 0.506 336 G N 0.101 108.864 108.800 -0.061 0.000 2.213 336 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.236 336 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.236 336 G C 0.913 175.791 174.900 -0.036 0.000 0.991 336 G CA 0.605 45.686 45.100 -0.031 0.000 0.629 336 G HN 0.570 nan 8.290 nan 0.000 0.517 337 T N -0.296 114.235 114.554 -0.039 0.000 3.058 337 T HA 0.275 4.624 4.350 -0.003 0.000 0.247 337 T C 0.638 175.312 174.700 -0.043 0.000 0.987 337 T CA 0.642 62.730 62.100 -0.019 0.000 1.062 337 T CB 0.360 69.251 68.868 0.039 0.000 1.048 337 T HN 0.338 nan 8.240 nan 0.000 0.468 338 N N 0.205 118.855 118.700 -0.084 0.000 2.321 338 N HA 0.426 5.165 4.740 -0.003 0.000 0.290 338 N C -1.894 173.501 175.510 -0.192 0.000 1.212 338 N CA -0.463 52.549 53.050 -0.065 0.000 0.767 338 N CB 2.008 40.497 38.487 0.003 0.000 1.494 338 N HN 0.146 nan 8.380 nan 0.000 0.479 339 Y N 0.150 120.481 120.300 0.051 0.000 2.328 339 Y HA 0.428 4.977 4.550 -0.002 0.000 0.337 339 Y C 0.402 176.243 175.900 -0.098 0.000 1.008 339 Y CA -0.739 57.356 58.100 -0.008 0.000 1.129 339 Y CB 1.524 39.972 38.460 -0.020 0.000 1.185 339 Y HN 0.117 nan 8.280 nan 0.000 0.476 340 V N 5.747 125.696 119.914 0.058 0.000 2.638 340 V HA 0.602 4.720 4.120 -0.003 0.000 0.306 340 V C -1.201 174.886 176.094 -0.012 0.000 1.052 340 V CA -0.915 61.384 62.300 -0.001 0.000 0.885 340 V CB 1.581 33.407 31.823 0.006 0.000 0.999 340 V HN 0.792 nan 8.190 nan 0.000 0.424 341 I N 5.909 126.451 120.570 -0.048 0.000 2.385 341 I HA 0.549 4.717 4.170 -0.003 0.000 0.294 341 I C -0.382 175.731 176.117 -0.006 0.000 0.988 341 I CA -0.370 60.907 61.300 -0.039 0.000 1.265 341 I CB 1.082 39.037 38.000 -0.074 0.000 1.388 341 I HN 0.781 nan 8.210 nan 0.000 0.480 342 N N 5.514 124.221 118.700 0.012 0.000 2.354 342 N HA 0.177 4.916 4.740 -0.003 0.000 0.287 342 N C -1.603 173.928 175.510 0.035 0.000 1.016 342 N CA -0.596 52.467 53.050 0.023 0.000 0.871 342 N CB 1.821 40.327 38.487 0.033 0.000 1.299 342 N HN 0.543 nan 8.380 nan 0.000 0.482 343 D N 2.436 122.853 120.400 0.029 0.000 2.317 343 D HA 0.123 4.761 4.640 -0.003 0.000 0.252 343 D C 0.022 176.330 176.300 0.014 0.000 1.174 343 D CA -0.188 53.833 54.000 0.035 0.000 0.866 343 D CB 0.753 41.560 40.800 0.013 0.000 1.127 343 D HN 0.392 nan 8.370 nan 0.000 0.467 344 L N 5.418 126.649 121.223 0.015 0.000 2.727 344 L HA 0.278 4.616 4.340 -0.003 0.000 0.237 344 L C 0.828 177.686 176.870 -0.021 0.000 1.370 344 L CA -0.332 54.514 54.840 0.009 0.000 1.248 344 L CB -0.479 41.605 42.059 0.041 0.000 1.556 344 L HN 0.445 nan 8.230 nan 0.000 0.420 345 R N 0.059 120.540 120.500 -0.030 0.000 3.322 345 R HA -0.161 4.178 4.340 -0.003 0.000 0.253 345 R C 0.518 176.771 176.300 -0.078 0.000 0.987 345 R CA 0.586 56.661 56.100 -0.040 0.000 0.666 345 R CB -1.542 28.747 30.300 -0.018 0.000 1.072 345 R HN 0.659 nan 8.270 nan 0.000 0.447 346 S N -1.732 113.874 115.700 -0.156 0.000 2.614 346 S HA 0.282 4.750 4.470 -0.003 0.000 0.265 346 S C 1.413 175.915 174.600 -0.163 0.000 1.303 346 S CA -0.353 57.676 58.200 -0.284 0.000 1.000 346 S CB 1.885 64.603 63.200 -0.803 0.000 0.935 346 S HN 0.206 nan 8.310 nan 0.000 0.551 347 S N 1.674 117.298 115.700 -0.127 0.000 2.355 347 S HA -0.070 4.399 4.470 -0.003 0.000 0.222 347 S C 1.417 176.019 174.600 0.003 0.000 1.031 347 S CA 0.963 59.142 58.200 -0.036 0.000 0.993 347 S CB -0.533 62.665 63.200 -0.004 0.000 0.859 347 S HN 0.792 nan 8.310 nan 0.000 0.453 348 N N 0.624 119.345 118.700 0.035 0.000 2.325 348 N HA 0.259 4.997 4.740 -0.003 0.000 0.182 348 N C 0.949 176.573 175.510 0.191 0.000 1.088 348 N CA 0.775 53.906 53.050 0.136 0.000 0.879 348 N CB 0.679 39.283 38.487 0.196 0.000 0.983 348 N HN 0.469 nan 8.380 nan 0.000 0.471 349 G N 0.355 109.234 108.800 0.131 0.000 2.728 349 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.294 349 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.294 349 G C -1.064 174.015 174.900 0.299 0.000 1.342 349 G CA -0.602 44.570 45.100 0.119 0.000 0.866 349 G HN 0.034 nan 8.290 nan 0.000 0.534 350 V N 1.611 121.592 119.914 0.112 0.000 2.588 350 V HA 0.600 4.719 4.120 -0.003 0.000 0.304 350 V C -0.311 175.772 176.094 -0.019 0.000 1.042 350 V CA -0.822 61.570 62.300 0.153 0.000 0.877 350 V CB 1.915 33.815 31.823 0.128 0.000 0.996 350 V HN 0.826 nan 8.190 nan 0.000 0.425 351 H N 3.210 122.338 119.070 0.097 0.000 2.511 351 H HA 0.611 5.166 4.556 -0.002 0.000 0.328 351 H C -1.108 174.263 175.328 0.071 0.000 1.044 351 H CA -0.508 55.591 56.048 0.086 0.000 1.212 351 H CB 2.366 32.192 29.762 0.107 0.000 1.428 351 H HN 0.372 nan 8.280 nan 0.000 0.483 352 V N 4.154 124.143 119.914 0.124 0.000 2.495 352 V HA 0.025 4.143 4.120 -0.003 0.000 0.298 352 V C 0.311 176.436 176.094 0.051 0.000 1.031 352 V CA -0.809 61.536 62.300 0.074 0.000 0.871 352 V CB 1.676 33.518 31.823 0.031 0.000 0.988 352 V HN 0.837 nan 8.190 nan 0.000 0.432 353 Q N 5.245 125.044 119.800 -0.002 0.000 2.434 353 Q HA -0.241 4.098 4.340 -0.003 0.000 0.299 353 Q C 0.524 176.521 176.000 -0.006 0.000 1.286 353 Q CA 1.150 56.920 55.803 -0.055 0.000 0.872 353 Q CB -1.390 27.390 28.738 0.069 0.000 1.193 353 Q HN 1.130 nan 8.270 nan 0.000 0.466 354 H N -3.604 115.543 119.070 0.129 0.000 2.992 354 H HA -0.156 4.398 4.556 -0.002 0.000 0.266 354 H C -0.141 175.270 175.328 0.139 0.000 1.200 354 H CA 1.329 57.428 56.048 0.086 0.000 1.135 354 H CB -2.199 27.550 29.762 -0.022 0.000 1.282 354 H HN 0.620 nan 8.280 nan 0.000 0.351 355 E N -0.578 119.750 120.200 0.214 0.000 2.293 355 E HA 0.592 4.940 4.350 -0.003 0.000 0.270 355 E C -0.114 176.529 176.600 0.071 0.000 0.879 355 E CA -1.215 55.287 56.400 0.169 0.000 0.756 355 E CB 2.672 32.430 29.700 0.097 0.000 1.208 355 E HN 0.424 nan 8.360 nan 0.000 0.428 356 R N 1.621 122.083 120.500 -0.063 0.000 2.449 356 R HA 0.280 4.618 4.340 -0.003 0.000 0.296 356 R C 0.621 176.818 176.300 -0.172 0.000 1.047 356 R CA -0.249 55.612 56.100 -0.399 0.000 1.018 356 R CB -0.017 30.028 30.300 -0.426 0.000 0.962 356 R HN 0.801 nan 8.270 nan 0.000 0.428 357 I N 1.188 121.666 120.570 -0.154 0.000 2.474 357 I HA 0.338 4.507 4.170 -0.003 0.000 0.287 357 I C 0.693 176.771 176.117 -0.065 0.000 1.048 357 I CA -0.139 61.118 61.300 -0.072 0.000 1.383 357 I CB 1.643 39.619 38.000 -0.039 0.000 1.412 357 I HN 0.714 nan 8.210 nan 0.000 0.531 358 R N 3.785 124.258 120.500 -0.044 0.000 2.508 358 R HA 0.506 4.844 4.340 -0.003 0.000 0.300 358 R C 0.415 176.698 176.300 -0.028 0.000 0.970 358 R CA 0.422 56.498 56.100 -0.039 0.000 1.102 358 R CB -0.180 30.096 30.300 -0.040 0.000 1.246 358 R HN 0.836 nan 8.270 nan 0.000 0.539 359 S N -1.992 113.695 115.700 -0.021 0.000 2.615 359 S HA 0.660 5.128 4.470 -0.003 0.000 0.268 359 S C -1.149 173.448 174.600 -0.005 0.000 1.146 359 S CA -0.065 58.129 58.200 -0.010 0.000 0.818 359 S CB 1.188 64.383 63.200 -0.008 0.000 1.111 359 S HN 1.238 nan 8.310 nan 0.000 0.465 360 A N 1.316 124.138 122.820 0.003 0.000 2.531 360 A HA 0.509 4.828 4.320 -0.003 0.000 0.236 360 A C -0.396 177.188 177.584 -0.000 0.000 1.062 360 A CA 0.193 52.232 52.037 0.004 0.000 0.760 360 A CB -0.213 18.793 19.000 0.010 0.000 0.995 360 A HN 0.886 nan 8.150 nan 0.000 0.501 361 V N 2.905 122.814 119.914 -0.007 0.000 2.531 361 V HA 0.303 4.422 4.120 -0.003 0.000 0.301 361 V C 0.302 176.384 176.094 -0.021 0.000 1.034 361 V CA -0.524 61.770 62.300 -0.010 0.000 0.865 361 V CB 2.035 33.851 31.823 -0.012 0.000 0.995 361 V HN 0.976 nan 8.190 nan 0.000 0.424 362 T N 6.717 121.266 114.554 -0.008 0.000 2.834 362 T HA 0.414 4.762 4.350 -0.003 0.000 0.298 362 T C -0.035 174.650 174.700 -0.024 0.000 0.966 362 T CA 0.098 62.194 62.100 -0.006 0.000 1.141 362 T CB 0.098 68.977 68.868 0.018 0.000 0.905 362 T HN 0.325 nan 8.240 nan 0.000 0.535 363 L N 4.353 125.530 121.223 -0.076 0.000 2.334 363 L HA 0.432 4.770 4.340 -0.003 0.000 0.277 363 L C 0.624 177.506 176.870 0.021 0.000 1.075 363 L CA -0.865 53.877 54.840 -0.163 0.000 0.804 363 L CB 0.665 42.329 42.059 -0.658 0.000 1.174 363 L HN 0.560 nan 8.230 nan 0.000 0.438 364 N N 0.804 119.570 118.700 0.109 0.000 2.384 364 N HA 0.163 4.902 4.740 -0.003 0.000 0.301 364 N C -1.029 174.687 175.510 0.343 0.000 1.133 364 N CA -0.724 52.454 53.050 0.212 0.000 0.853 364 N CB 1.633 40.206 38.487 0.143 0.000 1.241 364 N HN 0.523 nan 8.380 nan 0.000 0.502 365 D N -0.307 120.272 120.400 0.298 0.000 2.531 365 D HA 0.210 4.848 4.640 -0.003 0.000 0.239 365 D C 1.204 177.614 176.300 0.182 0.000 1.144 365 D CA 1.776 55.904 54.000 0.214 0.000 0.869 365 D CB 0.127 40.996 40.800 0.116 0.000 1.160 365 D HN 0.737 nan 8.370 nan 0.000 0.484 366 G N 3.012 111.914 108.800 0.169 0.000 2.176 366 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.253 366 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.253 366 G C 0.086 175.101 174.900 0.192 0.000 0.979 366 G CA 0.084 45.274 45.100 0.150 0.000 0.641 366 G HN 0.645 nan 8.290 nan 0.000 0.530 367 D N 0.496 121.042 120.400 0.244 0.000 2.443 367 D HA 0.277 4.916 4.640 -0.003 0.000 0.239 367 D C 0.673 177.098 176.300 0.208 0.000 1.136 367 D CA 0.068 54.191 54.000 0.205 0.000 0.879 367 D CB 0.291 41.191 40.800 0.167 0.000 1.195 367 D HN 0.339 nan 8.370 nan 0.000 0.443 368 H N 2.953 122.054 119.070 0.051 0.000 2.646 368 H HA 0.331 4.885 4.556 -0.003 0.000 0.325 368 H C -0.539 174.791 175.328 0.002 0.000 1.075 368 H CA -0.089 55.961 56.048 0.003 0.000 1.421 368 H CB 0.399 30.053 29.762 -0.180 0.000 1.461 368 H HN 0.298 nan 8.280 nan 0.000 0.525 369 I N 5.724 126.167 120.570 -0.211 0.000 2.466 369 I HA 0.301 4.469 4.170 -0.003 0.000 0.289 369 I C -0.017 176.089 176.117 -0.020 0.000 1.026 369 I CA -0.645 60.653 61.300 -0.003 0.000 1.078 369 I CB 2.025 40.080 38.000 0.092 0.000 1.249 369 I HN 0.386 nan 8.210 nan 0.000 0.429 370 R N 7.179 127.755 120.500 0.127 0.000 2.437 370 R HA 0.687 5.025 4.340 -0.003 0.000 0.310 370 R C -1.562 174.852 176.300 0.191 0.000 0.955 370 R CA -0.519 55.670 56.100 0.150 0.000 0.851 370 R CB 1.367 31.775 30.300 0.179 0.000 1.161 370 R HN 0.650 nan 8.270 nan 0.000 0.446 371 I N 6.458 127.125 120.570 0.162 0.000 2.464 371 I HA 0.172 4.341 4.170 -0.003 0.000 0.277 371 I C 0.477 176.642 176.117 0.080 0.000 1.040 371 I CA -0.604 60.723 61.300 0.044 0.000 1.153 371 I CB 0.996 38.919 38.000 -0.127 0.000 1.274 371 I HN 0.957 nan 8.210 nan 0.000 0.469 372 C N 3.500 122.865 119.300 0.109 0.000 1.976 372 C HA -0.305 4.154 4.460 -0.003 0.000 0.111 372 C C 1.669 176.689 174.990 0.049 0.000 0.830 372 C CA 0.960 60.044 59.018 0.108 0.000 0.873 372 C CB -1.154 26.673 27.740 0.145 0.000 3.215 372 C HN 0.747 nan 8.230 nan 0.000 1.057 373 D N 0.831 121.244 120.400 0.022 0.000 2.339 373 D HA 0.126 4.764 4.640 -0.003 0.000 0.217 373 D C 0.330 176.467 176.300 -0.272 0.000 1.050 373 D CA 0.555 54.480 54.000 -0.126 0.000 0.856 373 D CB -0.245 40.452 40.800 -0.171 0.000 0.922 373 D HN 0.659 nan 8.370 nan 0.000 0.518 374 H N 1.246 120.251 119.070 -0.108 0.000 2.552 374 H HA 0.354 4.909 4.556 -0.002 0.000 0.311 374 H C 0.072 175.149 175.328 -0.418 0.000 1.071 374 H CA 0.102 55.989 56.048 -0.268 0.000 1.307 374 H CB 1.184 30.860 29.762 -0.142 0.000 1.416 374 H HN 0.000 nan 8.280 nan 0.000 0.464 375 E N 3.319 123.200 120.200 -0.532 0.000 2.222 375 E HA 0.379 4.728 4.350 -0.003 0.000 0.267 375 E C -0.982 175.179 176.600 -0.732 0.000 0.884 375 E CA -0.589 55.521 56.400 -0.483 0.000 0.764 375 E CB 1.986 31.586 29.700 -0.166 0.000 1.169 375 E HN 0.325 nan 8.360 nan 0.000 0.413 376 F N -0.013 119.825 119.950 -0.188 0.000 2.588 376 F HA 0.385 4.911 4.527 -0.002 0.000 0.314 376 F C 0.234 175.979 175.800 -0.092 0.000 1.069 376 F CA -0.892 57.072 58.000 -0.060 0.000 0.931 376 F CB 2.075 41.079 39.000 0.007 0.000 1.260 376 F HN 0.121 nan 8.300 nan 0.000 0.465 377 T N 2.083 116.789 114.554 0.253 0.000 2.767 377 T HA 0.315 4.663 4.350 -0.003 0.000 0.284 377 T C -0.994 173.880 174.700 0.289 0.000 0.973 377 T CA -0.313 61.923 62.100 0.227 0.000 0.996 377 T CB 0.548 69.528 68.868 0.188 0.000 0.927 377 T HN 0.372 nan 8.240 nan 0.000 0.456 378 F N 3.537 123.552 119.950 0.107 0.000 2.420 378 F HA 0.379 4.904 4.527 -0.002 0.000 0.352 378 F C 0.260 176.109 175.800 0.082 0.000 1.108 378 F CA -0.337 57.698 58.000 0.058 0.000 1.162 378 F CB 0.492 39.490 39.000 -0.003 0.000 1.118 378 F HN 0.448 nan 8.300 nan 0.000 0.510 379 Q N 7.106 126.543 119.800 -0.604 0.000 2.323 379 Q HA 0.538 4.876 4.340 -0.003 0.000 0.271 379 Q C -0.864 174.793 176.000 -0.571 0.000 1.048 379 Q CA -0.737 54.836 55.803 -0.383 0.000 0.792 379 Q CB 2.800 31.527 28.738 -0.019 0.000 1.280 379 Q HN 0.666 nan 8.270 nan 0.000 0.441 380 I N 0.000 120.345 120.570 -0.374 0.000 2.984 380 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 380 I CA 0.000 61.174 61.300 -0.210 0.000 1.566 380 I CB 0.000 37.973 38.000 -0.044 0.000 1.214 380 I HN 0.000 nan 8.210 nan 0.000 0.494