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 2i6x_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXIRNIVFDL GGVLIHLNRE ESIRRFKAIG VADIEEXLDP XXXKGLFLDL DATA SEQUENCE ESGRKSEEEF RTELSRYIGK ELTYQQVYDA LLGFLEEISA EKFDYIDSLR DATA SEQUENCE PDYRLFLLSN TNPYVLDLAX SPRFLPSGRT LDSFFDKVYA SCQXGKYKPN DATA SEQUENCE EDIFLEXIAD SGXKPEETLF IDDGPANVAT AERLGFHTYC PDNGENWIPA DATA SEQUENCE ITRLLREQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.611 177.584 0.045 0.000 1.274 0 A CA 0.000 52.063 52.037 0.043 0.000 0.836 0 A CB 0.000 19.041 19.000 0.069 0.000 0.831 3 R N 2.278 122.938 120.500 0.267 0.000 2.250 3 R HA 0.287 4.626 4.340 -0.002 0.000 0.194 3 R C -0.073 176.472 176.300 0.408 0.000 0.927 3 R CA 0.179 56.454 56.100 0.291 0.000 1.052 3 R CB 0.684 31.088 30.300 0.174 0.000 1.055 3 R HN 0.582 nan 8.270 nan 0.000 0.537 4 N N 0.951 119.867 118.700 0.360 0.000 2.240 4 N HA 0.429 5.168 4.740 -0.002 0.000 0.302 4 N C -0.969 174.722 175.510 0.300 0.000 1.106 4 N CA -0.448 52.848 53.050 0.411 0.000 0.778 4 N CB 2.713 41.476 38.487 0.461 0.000 1.431 4 N HN -0.103 nan 8.380 nan 0.000 0.479 5 I N 0.762 121.507 120.570 0.292 0.000 2.533 5 I HA 0.379 4.548 4.170 -0.002 0.000 0.290 5 I C -0.724 175.494 176.117 0.168 0.000 1.056 5 I CA -0.958 60.379 61.300 0.063 0.000 1.057 5 I CB 2.406 40.307 38.000 -0.164 0.000 1.240 5 I HN 0.045 nan 8.210 nan 0.000 0.423 6 V N 5.979 125.895 119.914 0.002 0.000 2.495 6 V HA 0.503 4.622 4.120 -0.002 0.000 0.298 6 V C -0.737 175.195 176.094 -0.271 0.000 1.031 6 V CA -0.558 61.822 62.300 0.133 0.000 0.871 6 V CB 1.666 33.670 31.823 0.303 0.000 0.988 6 V HN 0.396 nan 8.190 nan 0.000 0.432 7 F N 1.813 121.750 119.950 -0.023 0.000 2.508 7 F HA 0.511 5.037 4.527 -0.001 0.000 0.325 7 F C 0.376 176.058 175.800 -0.197 0.000 1.090 7 F CA -0.619 57.284 58.000 -0.162 0.000 0.945 7 F CB 1.573 40.553 39.000 -0.033 0.000 1.156 7 F HN 0.442 nan 8.300 nan 0.000 0.463 8 D N 1.052 121.398 120.400 -0.090 0.000 2.377 8 D HA 0.173 4.812 4.640 -0.002 0.000 0.245 8 D C 0.376 176.712 176.300 0.060 0.000 1.196 8 D CA -0.103 53.873 54.000 -0.041 0.000 0.962 8 D CB 1.304 42.048 40.800 -0.094 0.000 1.127 8 D HN 0.410 nan 8.370 nan 0.000 0.471 9 L N 1.335 122.594 121.223 0.061 0.000 2.208 9 L HA 0.393 4.732 4.340 -0.002 0.000 0.196 9 L C 1.091 178.048 176.870 0.145 0.000 1.130 9 L CA 1.091 56.005 54.840 0.123 0.000 0.791 9 L CB -1.029 41.096 42.059 0.110 0.000 0.969 9 L HN 0.483 nan 8.230 nan 0.000 0.468 10 G N -1.047 107.814 108.800 0.101 0.000 2.305 10 G HA2 0.363 4.322 3.960 -0.002 0.000 0.243 10 G HA3 0.363 4.322 3.960 -0.002 0.000 0.243 10 G C 0.875 175.846 174.900 0.118 0.000 1.288 10 G CA 0.299 45.460 45.100 0.102 0.000 0.901 10 G HN 1.096 nan 8.290 nan 0.000 0.516 11 G N 1.076 109.979 108.800 0.171 0.000 3.206 11 G HA2 -0.349 3.610 3.960 -0.002 0.000 0.217 11 G HA3 -0.349 3.610 3.960 -0.002 0.000 0.217 11 G C 1.432 176.474 174.900 0.237 0.000 1.350 11 G CA 0.809 46.010 45.100 0.169 0.000 0.836 11 G HN 1.165 nan 8.290 nan 0.000 0.548 12 V N 1.213 121.267 119.914 0.234 0.000 2.302 12 V HA 0.193 4.312 4.120 -0.002 0.000 0.243 12 V C 2.670 179.086 176.094 0.536 0.000 1.036 12 V CA 2.348 64.868 62.300 0.367 0.000 1.020 12 V CB -0.307 31.614 31.823 0.164 0.000 0.657 12 V HN 0.419 nan 8.190 nan 0.000 0.453 13 L N -1.279 120.137 121.223 0.322 0.000 2.500 13 L HA 0.358 4.697 4.340 -0.002 0.000 0.219 13 L C 0.420 177.381 176.870 0.152 0.000 1.057 13 L CA 0.416 55.351 54.840 0.157 0.000 0.854 13 L CB 0.408 42.417 42.059 -0.083 0.000 1.078 13 L HN 0.155 nan 8.230 nan 0.000 0.480 14 I N -0.614 120.090 120.570 0.223 0.000 2.389 14 I HA 0.207 4.376 4.170 -0.002 0.000 0.288 14 I C -0.466 175.800 176.117 0.248 0.000 0.999 14 I CA -0.581 60.809 61.300 0.149 0.000 1.129 14 I CB 1.415 39.540 38.000 0.209 0.000 1.288 14 I HN 0.074 nan 8.210 nan 0.000 0.444 15 H N 6.191 125.325 119.070 0.107 0.000 2.767 15 H HA 0.406 4.961 4.556 -0.002 0.000 0.316 15 H C -0.513 174.882 175.328 0.111 0.000 1.059 15 H CA -0.706 55.399 56.048 0.096 0.000 1.461 15 H CB 0.925 30.722 29.762 0.059 0.000 1.475 15 H HN 0.359 nan 8.280 nan 0.000 0.531 16 L N 2.681 124.054 121.223 0.250 0.000 2.344 16 L HA 0.271 4.610 4.340 -0.002 0.000 0.272 16 L C 0.451 177.428 176.870 0.178 0.000 1.035 16 L CA -0.750 54.243 54.840 0.255 0.000 0.807 16 L CB 1.020 43.269 42.059 0.318 0.000 1.237 16 L HN 0.644 nan 8.230 nan 0.000 0.442 17 N N 0.954 119.732 118.700 0.129 0.000 2.640 17 N HA 0.167 4.906 4.740 -0.002 0.000 0.262 17 N C 0.469 175.817 175.510 -0.271 0.000 1.174 17 N CA -0.548 52.485 53.050 -0.027 0.000 0.791 17 N CB 0.934 39.405 38.487 -0.026 0.000 1.279 17 N HN 0.641 nan 8.380 nan 0.000 0.535 18 R N 1.776 122.085 120.500 -0.318 0.000 2.092 18 R HA 0.050 4.389 4.340 -0.002 0.000 0.231 18 R C 0.320 176.322 176.300 -0.496 0.000 1.119 18 R CA 1.002 56.661 56.100 -0.733 0.000 0.970 18 R CB -0.016 30.116 30.300 -0.280 0.000 0.864 18 R HN 0.249 nan 8.270 nan 0.000 0.440 19 E N 1.009 121.059 120.200 -0.250 0.000 2.153 19 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 19 E C 1.744 178.247 176.600 -0.162 0.000 0.988 19 E CA 1.286 57.588 56.400 -0.164 0.000 0.811 19 E CB -0.039 29.605 29.700 -0.093 0.000 0.746 19 E HN 0.463 nan 8.360 nan 0.000 0.466 20 E N 1.074 121.162 120.200 -0.186 0.000 2.047 20 E HA -0.123 4.226 4.350 -0.002 0.000 0.191 20 E C 2.120 178.610 176.600 -0.183 0.000 0.987 20 E CA 1.463 57.772 56.400 -0.153 0.000 0.799 20 E CB -0.404 29.221 29.700 -0.125 0.000 0.752 20 E HN 0.024 nan 8.360 nan 0.000 0.449 21 S N -0.665 114.852 115.700 -0.305 0.000 2.383 21 S HA -0.104 4.365 4.470 -0.002 0.000 0.229 21 S C 1.839 176.413 174.600 -0.043 0.000 1.030 21 S CA 1.234 59.286 58.200 -0.246 0.000 1.002 21 S CB -0.356 62.591 63.200 -0.423 0.000 0.829 21 S HN 0.331 nan 8.310 nan 0.000 0.467 22 I N 1.718 122.231 120.570 -0.095 0.000 2.208 22 I HA -0.130 4.040 4.170 -0.002 0.000 0.245 22 I C 2.619 178.759 176.117 0.039 0.000 1.097 22 I CA 1.339 62.649 61.300 0.017 0.000 1.363 22 I CB -1.411 36.558 38.000 -0.052 0.000 1.051 22 I HN 0.385 nan 8.210 nan 0.000 0.413 23 R N 0.968 121.452 120.500 -0.026 0.000 2.073 23 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 23 R C 2.495 178.783 176.300 -0.020 0.000 1.134 23 R CA 1.488 57.575 56.100 -0.022 0.000 0.952 23 R CB -0.069 30.204 30.300 -0.045 0.000 0.850 23 R HN 0.338 nan 8.270 nan 0.000 0.433 24 R N -0.787 119.669 120.500 -0.073 0.000 2.081 24 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 24 R C 2.288 178.514 176.300 -0.123 0.000 1.131 24 R CA 1.505 57.524 56.100 -0.135 0.000 0.960 24 R CB -0.382 29.774 30.300 -0.240 0.000 0.856 24 R HN 0.177 nan 8.270 nan 0.000 0.436 25 F N 1.559 121.502 119.950 -0.011 0.000 2.126 25 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 25 F C 2.272 178.086 175.800 0.023 0.000 1.096 25 F CA 1.421 59.433 58.000 0.021 0.000 1.255 25 F CB -0.253 38.768 39.000 0.034 0.000 0.997 25 F HN -0.090 nan 8.300 nan 0.000 0.479 26 K N -0.186 120.329 120.400 0.191 0.000 2.032 26 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 26 K C 2.273 178.920 176.600 0.079 0.000 1.048 26 K CA 1.333 57.687 56.287 0.113 0.000 0.927 26 K CB -0.556 31.985 32.500 0.067 0.000 0.712 26 K HN 0.224 nan 8.250 nan 0.000 0.441 27 A N 1.698 124.547 122.820 0.048 0.000 2.070 27 A HA -0.107 4.212 4.320 -0.002 0.000 0.220 27 A C 1.864 179.468 177.584 0.033 0.000 1.159 27 A CA 1.174 53.226 52.037 0.026 0.000 0.656 27 A CB -0.717 18.282 19.000 -0.001 0.000 0.800 27 A HN 0.497 nan 8.150 nan 0.000 0.453 28 I N -5.139 115.463 120.570 0.053 0.000 3.884 28 I HA 0.539 4.708 4.170 -0.002 0.000 0.330 28 I C 1.029 177.205 176.117 0.098 0.000 1.451 28 I CA 0.418 61.757 61.300 0.065 0.000 1.165 28 I CB -0.223 37.810 38.000 0.055 0.000 1.097 28 I HN 0.268 nan 8.210 nan 0.000 0.404 29 G N 1.368 110.227 108.800 0.098 0.000 2.176 29 G HA2 -0.236 3.724 3.960 -0.002 0.000 0.253 29 G HA3 -0.236 3.724 3.960 -0.002 0.000 0.253 29 G C 0.241 175.216 174.900 0.124 0.000 0.979 29 G CA 0.074 45.230 45.100 0.094 0.000 0.641 29 G HN 0.309 nan 8.290 nan 0.000 0.530 30 V N 1.625 121.644 119.914 0.175 0.000 2.229 30 V HA 0.513 4.632 4.120 -0.002 0.000 0.245 30 V C 1.706 177.885 176.094 0.143 0.000 1.243 30 V CA 0.874 63.284 62.300 0.182 0.000 1.176 30 V CB -0.025 31.928 31.823 0.217 0.000 1.323 30 V HN 0.749 nan 8.190 nan 0.000 0.499 31 A N 2.434 125.327 122.820 0.122 0.000 1.970 31 A HA -0.049 4.270 4.320 -0.002 0.000 0.216 31 A C 1.585 179.215 177.584 0.077 0.000 1.170 31 A CA 0.912 53.001 52.037 0.087 0.000 0.645 31 A CB -0.087 18.951 19.000 0.064 0.000 0.816 31 A HN 0.638 nan 8.150 nan 0.000 0.447 32 D N -0.287 120.179 120.400 0.110 0.000 2.434 32 D HA 0.092 4.732 4.640 -0.002 0.000 0.232 32 D C 1.161 177.493 176.300 0.053 0.000 1.166 32 D CA -0.075 53.985 54.000 0.100 0.000 0.830 32 D CB 0.321 41.221 40.800 0.167 0.000 0.960 32 D HN 0.382 nan 8.370 nan 0.000 0.497 33 I N 1.302 121.879 120.570 0.011 0.000 2.208 33 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 33 I C 2.148 178.181 176.117 -0.139 0.000 1.097 33 I CA 1.628 62.862 61.300 -0.109 0.000 1.363 33 I CB 0.032 37.966 38.000 -0.110 0.000 1.051 33 I HN -0.046 nan 8.210 nan 0.000 0.413 34 E N 0.645 120.806 120.200 -0.065 0.000 2.077 34 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 34 E C 1.361 177.926 176.600 -0.058 0.000 0.989 34 E CA 0.909 57.272 56.400 -0.061 0.000 0.800 34 E CB -0.306 29.376 29.700 -0.029 0.000 0.746 34 E HN 0.730 nan 8.360 nan 0.000 0.452 38 D N 1.338 121.698 120.400 -0.065 0.000 2.210 38 D HA 0.462 5.101 4.640 -0.002 0.000 0.249 38 D C -1.829 174.465 176.300 -0.011 0.000 1.078 38 D CA -0.800 53.186 54.000 -0.024 0.000 0.875 38 D CB 2.117 42.908 40.800 -0.015 0.000 1.175 38 D HN 0.004 nan 8.370 nan 0.000 0.440 44 G N 1.234 110.041 108.800 0.013 0.000 2.318 44 G HA2 0.162 4.121 3.960 -0.002 0.000 0.302 44 G HA3 0.162 4.121 3.960 -0.002 0.000 0.302 44 G C -0.016 174.901 174.900 0.028 0.000 1.633 44 G CA -0.727 44.390 45.100 0.029 0.000 0.965 44 G HN 0.331 nan 8.290 nan 0.000 0.698 45 L N -0.650 120.586 121.223 0.023 0.000 2.313 45 L HA 0.409 4.748 4.340 -0.002 0.000 0.214 45 L C 2.302 179.217 176.870 0.076 0.000 1.119 45 L CA 1.263 56.121 54.840 0.031 0.000 0.809 45 L CB -0.928 41.101 42.059 -0.051 0.000 0.933 45 L HN 0.417 nan 8.230 nan 0.000 0.449 46 F N 0.178 120.190 119.950 0.103 0.000 2.216 46 F HA -0.123 4.403 4.527 -0.002 0.000 0.300 46 F C 2.265 177.983 175.800 -0.136 0.000 1.085 46 F CA 1.367 59.358 58.000 -0.015 0.000 1.326 46 F CB -0.388 38.586 39.000 -0.045 0.000 1.027 46 F HN 0.153 nan 8.300 nan 0.000 0.497 47 L N 0.116 121.349 121.223 0.016 0.000 2.093 47 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 47 L C 1.754 178.517 176.870 -0.179 0.000 1.085 47 L CA 1.818 56.566 54.840 -0.153 0.000 0.755 47 L CB -0.837 41.088 42.059 -0.224 0.000 0.904 47 L HN -0.069 nan 8.230 nan 0.000 0.435 48 D N -0.562 119.781 120.400 -0.095 0.000 2.178 48 D HA -0.181 4.459 4.640 -0.002 0.000 0.201 48 D C 2.136 178.379 176.300 -0.096 0.000 0.980 48 D CA 1.360 55.321 54.000 -0.065 0.000 0.842 48 D CB -0.124 40.677 40.800 0.001 0.000 0.948 48 D HN 0.350 nan 8.370 nan 0.000 0.472 49 L N 1.184 122.297 121.223 -0.184 0.000 2.056 49 L HA -0.107 4.232 4.340 -0.002 0.000 0.207 49 L C 1.888 178.628 176.870 -0.217 0.000 1.078 49 L CA 1.676 56.319 54.840 -0.330 0.000 0.749 49 L CB -0.280 41.275 42.059 -0.841 0.000 0.901 49 L HN -0.068 nan 8.230 nan 0.000 0.433 50 E N -0.674 119.423 120.200 -0.172 0.000 2.107 50 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 50 E C 2.085 178.646 176.600 -0.065 0.000 0.982 50 E CA 1.386 57.718 56.400 -0.114 0.000 0.809 50 E CB -0.230 29.404 29.700 -0.110 0.000 0.756 50 E HN 0.686 nan 8.360 nan 0.000 0.459 51 S N -0.605 115.047 115.700 -0.081 0.000 2.562 51 S HA 0.142 4.611 4.470 -0.002 0.000 0.221 51 S C 1.675 176.293 174.600 0.031 0.000 0.975 51 S CA 0.639 58.855 58.200 0.026 0.000 0.918 51 S CB 0.389 63.586 63.200 -0.005 0.000 0.772 51 S HN 0.378 nan 8.310 nan 0.000 0.531 52 G N 1.809 110.597 108.800 -0.019 0.000 2.179 52 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.260 52 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.260 52 G C 0.886 175.785 174.900 -0.001 0.000 0.977 52 G CA 0.490 45.582 45.100 -0.014 0.000 0.641 52 G HN 0.571 nan 8.290 nan 0.000 0.533 53 R N 0.439 120.941 120.500 0.004 0.000 2.091 53 R HA 0.000 4.339 4.340 -0.002 0.000 0.238 53 R C 0.887 177.196 176.300 0.015 0.000 1.136 53 R CA 1.627 57.737 56.100 0.016 0.000 0.959 53 R CB -0.125 30.187 30.300 0.019 0.000 0.856 53 R HN 0.405 nan 8.270 nan 0.000 0.437 54 K N 0.815 121.222 120.400 0.012 0.000 2.185 54 K HA 0.132 4.452 4.320 -0.002 0.000 0.269 54 K C -0.230 176.381 176.600 0.018 0.000 0.987 54 K CA -0.413 55.893 56.287 0.032 0.000 0.865 54 K CB 1.941 34.486 32.500 0.074 0.000 1.090 54 K HN 0.172 nan 8.250 nan 0.000 0.450 55 S N 1.053 116.768 115.700 0.025 0.000 2.587 55 S HA -0.040 4.429 4.470 -0.002 0.000 0.260 55 S C 1.220 175.844 174.600 0.039 0.000 1.353 55 S CA -0.420 57.787 58.200 0.013 0.000 0.995 55 S CB 0.988 64.199 63.200 0.019 0.000 0.912 55 S HN 0.748 nan 8.310 nan 0.000 0.568 56 E N 0.982 121.183 120.200 0.001 0.000 2.049 56 E HA -0.267 4.082 4.350 -0.002 0.000 0.198 56 E C 1.894 178.603 176.600 0.181 0.000 1.007 56 E CA 2.119 58.536 56.400 0.028 0.000 0.809 56 E CB -0.589 29.053 29.700 -0.096 0.000 0.749 56 E HN 0.913 nan 8.360 nan 0.000 0.450 57 E N 0.648 120.925 120.200 0.129 0.000 2.085 57 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 57 E C 2.000 178.666 176.600 0.110 0.000 0.994 57 E CA 1.989 58.465 56.400 0.126 0.000 0.801 57 E CB -0.103 29.645 29.700 0.080 0.000 0.743 57 E HN 0.352 nan 8.360 nan 0.000 0.453 58 E N -0.651 119.608 120.200 0.098 0.000 2.072 58 E HA -0.163 4.186 4.350 -0.002 0.000 0.191 58 E C 1.892 178.546 176.600 0.090 0.000 0.985 58 E CA 1.102 57.548 56.400 0.077 0.000 0.801 58 E CB -0.316 29.422 29.700 0.062 0.000 0.750 58 E HN 0.399 nan 8.360 nan 0.000 0.452 59 F N 1.713 121.644 119.950 -0.032 0.000 2.134 59 F HA -0.146 4.380 4.527 -0.002 0.000 0.299 59 F C 2.365 178.129 175.800 -0.060 0.000 1.097 59 F CA 1.466 59.419 58.000 -0.079 0.000 1.264 59 F CB 0.047 38.984 39.000 -0.105 0.000 1.001 59 F HN -0.228 nan 8.300 nan 0.000 0.479 60 R N -0.292 120.183 120.500 -0.041 0.000 2.090 60 R HA -0.087 4.252 4.340 -0.002 0.000 0.228 60 R C 2.089 178.314 176.300 -0.126 0.000 1.110 60 R CA 1.781 57.800 56.100 -0.135 0.000 0.973 60 R CB -0.545 29.843 30.300 0.147 0.000 0.869 60 R HN 0.275 nan 8.270 nan 0.000 0.440 61 T N 1.244 115.771 114.554 -0.044 0.000 2.652 61 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 61 T C 1.423 176.083 174.700 -0.067 0.000 1.039 61 T CA 1.459 63.541 62.100 -0.030 0.000 1.153 61 T CB -0.154 68.716 68.868 0.003 0.000 0.863 61 T HN 0.281 nan 8.240 nan 0.000 0.428 62 E N 0.904 121.040 120.200 -0.107 0.000 2.106 62 E HA 0.028 4.377 4.350 -0.002 0.000 0.192 62 E C 2.263 178.771 176.600 -0.153 0.000 0.984 62 E CA 0.440 56.776 56.400 -0.106 0.000 0.806 62 E CB -0.522 29.119 29.700 -0.099 0.000 0.750 62 E HN 0.398 nan 8.360 nan 0.000 0.458 63 L N 0.800 121.813 121.223 -0.350 0.000 2.056 63 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 63 L C 2.270 179.076 176.870 -0.106 0.000 1.078 63 L CA 1.011 55.627 54.840 -0.373 0.000 0.749 63 L CB -0.164 41.461 42.059 -0.723 0.000 0.901 63 L HN 0.072 nan 8.230 nan 0.000 0.433 64 S N -0.380 115.266 115.700 -0.091 0.000 2.353 64 S HA -0.274 4.195 4.470 -0.002 0.000 0.222 64 S C 1.948 176.559 174.600 0.018 0.000 1.035 64 S CA 1.615 59.807 58.200 -0.014 0.000 1.025 64 S CB -0.360 62.834 63.200 -0.010 0.000 0.902 64 S HN 0.382 nan 8.310 nan 0.000 0.440 65 R N -0.372 120.136 120.500 0.013 0.000 2.103 65 R HA -0.185 4.155 4.340 -0.002 0.000 0.242 65 R C 2.221 178.554 176.300 0.055 0.000 1.142 65 R CA 1.713 57.829 56.100 0.026 0.000 0.960 65 R CB -0.485 29.827 30.300 0.020 0.000 0.858 65 R HN 0.541 nan 8.270 nan 0.000 0.439 66 Y N 1.259 121.521 120.300 -0.062 0.000 2.224 66 Y HA -0.182 4.367 4.550 -0.002 0.000 0.289 66 Y C 1.949 177.831 175.900 -0.030 0.000 1.146 66 Y CA 2.052 60.122 58.100 -0.050 0.000 1.182 66 Y CB 0.036 38.452 38.460 -0.073 0.000 0.983 66 Y HN 0.238 nan 8.280 nan 0.000 0.524 67 I N -3.212 117.451 120.570 0.155 0.000 3.860 67 I HA 0.411 4.581 4.170 -0.002 0.000 0.319 67 I C 1.360 177.492 176.117 0.025 0.000 1.279 67 I CA 0.635 61.987 61.300 0.088 0.000 1.220 67 I CB -0.216 37.867 38.000 0.138 0.000 1.027 67 I HN 0.186 nan 8.210 nan 0.000 0.428 68 G N 2.298 111.107 108.800 0.015 0.000 2.272 68 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.280 68 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.280 68 G C -0.093 174.817 174.900 0.016 0.000 1.067 68 G CA 0.534 45.637 45.100 0.005 0.000 0.902 68 G HN 0.659 nan 8.290 nan 0.000 0.500 69 K N -0.319 120.096 120.400 0.026 0.000 2.570 69 K HA 0.266 4.585 4.320 -0.002 0.000 0.256 69 K C -0.747 175.871 176.600 0.031 0.000 0.939 69 K CA -0.851 55.453 56.287 0.029 0.000 0.833 69 K CB 1.124 33.646 32.500 0.038 0.000 1.318 69 K HN 0.073 nan 8.250 nan 0.000 0.433 70 E N 4.218 124.435 120.200 0.029 0.000 2.257 70 E HA 0.183 4.532 4.350 -0.002 0.000 0.278 70 E C -0.409 176.216 176.600 0.041 0.000 1.049 70 E CA -0.122 56.297 56.400 0.032 0.000 0.876 70 E CB 0.730 30.448 29.700 0.031 0.000 1.035 70 E HN 0.372 nan 8.360 nan 0.000 0.419 71 L N 2.207 123.457 121.223 0.045 0.000 2.329 71 L HA 0.356 4.695 4.340 -0.002 0.000 0.279 71 L C 0.855 177.774 176.870 0.083 0.000 1.014 71 L CA -0.868 54.008 54.840 0.061 0.000 0.814 71 L CB 1.653 43.750 42.059 0.063 0.000 1.257 71 L HN 0.457 nan 8.230 nan 0.000 0.424 72 T N -2.368 112.244 114.554 0.097 0.000 2.902 72 T HA 0.166 4.515 4.350 -0.002 0.000 0.280 72 T C 0.990 175.810 174.700 0.199 0.000 0.992 72 T CA -0.340 61.845 62.100 0.141 0.000 1.015 72 T CB 0.967 69.909 68.868 0.124 0.000 1.044 72 T HN 0.540 nan 8.240 nan 0.000 0.520 73 Y N 0.909 121.301 120.300 0.153 0.000 2.069 73 Y HA -0.276 4.273 4.550 -0.002 0.000 0.278 73 Y C 2.896 178.926 175.900 0.216 0.000 1.175 73 Y CA 2.482 60.728 58.100 0.243 0.000 1.134 73 Y CB -0.196 38.377 38.460 0.188 0.000 0.965 73 Y HN 0.758 nan 8.280 nan 0.000 0.498 74 Q N 0.459 120.450 119.800 0.319 0.000 2.084 74 Q HA -0.261 4.078 4.340 -0.002 0.000 0.202 74 Q C 2.125 178.187 176.000 0.103 0.000 0.978 74 Q CA 2.231 58.162 55.803 0.212 0.000 0.844 74 Q CB -0.278 28.558 28.738 0.164 0.000 0.898 74 Q HN 0.718 nan 8.270 nan 0.000 0.426 75 Q N -0.675 119.162 119.800 0.062 0.000 2.084 75 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 75 Q C 2.202 178.147 176.000 -0.092 0.000 0.978 75 Q CA 1.721 57.524 55.803 0.000 0.000 0.844 75 Q CB 0.156 28.908 28.738 0.024 0.000 0.898 75 Q HN 0.227 nan 8.270 nan 0.000 0.426 76 V N -0.349 119.496 119.914 -0.114 0.000 2.346 76 V HA -0.227 3.892 4.120 -0.002 0.000 0.244 76 V C 1.823 177.602 176.094 -0.525 0.000 1.037 76 V CA 1.530 63.694 62.300 -0.227 0.000 1.029 76 V CB -0.693 31.079 31.823 -0.085 0.000 0.663 76 V HN 0.370 nan 8.190 nan 0.000 0.454 77 Y N 1.891 121.729 120.300 -0.770 0.000 2.069 77 Y HA -0.392 4.157 4.550 -0.002 0.000 0.278 77 Y C 2.389 178.105 175.900 -0.307 0.000 1.175 77 Y CA 2.545 60.265 58.100 -0.634 0.000 1.134 77 Y CB -0.453 37.781 38.460 -0.377 0.000 0.965 77 Y HN 0.454 nan 8.280 nan 0.000 0.498 78 D N -0.324 120.062 120.400 -0.024 0.000 2.123 78 D HA -0.224 4.415 4.640 -0.002 0.000 0.196 78 D C 2.131 178.278 176.300 -0.255 0.000 0.992 78 D CA 1.669 55.627 54.000 -0.070 0.000 0.833 78 D CB -0.368 40.440 40.800 0.012 0.000 0.954 78 D HN 0.476 nan 8.370 nan 0.000 0.455 79 A N -0.117 122.451 122.820 -0.420 0.000 1.898 79 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 79 A C 2.068 179.319 177.584 -0.556 0.000 1.181 79 A CA 0.749 52.373 52.037 -0.687 0.000 0.620 79 A CB -0.692 17.468 19.000 -1.400 0.000 0.819 79 A HN 0.326 nan 8.150 nan 0.000 0.442 80 L N -0.817 120.157 121.223 -0.414 0.000 2.083 80 L HA -0.069 4.270 4.340 -0.002 0.000 0.209 80 L C 2.200 179.058 176.870 -0.020 0.000 1.083 80 L CA 1.435 56.258 54.840 -0.027 0.000 0.752 80 L CB -1.243 40.774 42.059 -0.070 0.000 0.899 80 L HN 0.311 nan 8.230 nan 0.000 0.433 81 L N -0.494 120.588 121.223 -0.235 0.000 2.549 81 L HA -0.036 4.303 4.340 -0.002 0.000 0.229 81 L C 2.347 179.189 176.870 -0.048 0.000 1.158 81 L CA 1.134 55.873 54.840 -0.169 0.000 0.842 81 L CB -1.068 40.790 42.059 -0.334 0.000 0.952 81 L HN 0.265 nan 8.230 nan 0.000 0.452 82 G N -1.542 107.216 108.800 -0.070 0.000 2.448 82 G HA2 -0.296 3.664 3.960 -0.002 0.000 0.219 82 G HA3 -0.296 3.664 3.960 -0.002 0.000 0.219 82 G C 1.494 176.376 174.900 -0.029 0.000 1.127 82 G CA 0.254 45.312 45.100 -0.071 0.000 0.766 82 G HN 0.298 nan 8.290 nan 0.000 0.552 83 F N 0.773 120.703 119.950 -0.033 0.000 2.202 83 F HA 0.095 4.621 4.527 -0.001 0.000 0.301 83 F C 1.433 177.244 175.800 0.018 0.000 1.082 83 F CA 0.669 58.672 58.000 0.005 0.000 1.313 83 F CB 0.025 39.036 39.000 0.018 0.000 1.024 83 F HN -0.053 nan 8.300 nan 0.000 0.495 84 L N 0.955 122.296 121.223 0.197 0.000 2.356 84 L HA 0.111 4.450 4.340 -0.002 0.000 0.282 84 L C 1.378 178.300 176.870 0.086 0.000 1.132 84 L CA -0.012 54.915 54.840 0.145 0.000 0.923 84 L CB 0.439 42.573 42.059 0.125 0.000 1.278 84 L HN 0.123 nan 8.230 nan 0.000 0.436 85 E N 2.694 122.949 120.200 0.092 0.000 2.122 85 E HA -0.021 4.328 4.350 -0.002 0.000 0.190 85 E C 0.133 176.749 176.600 0.026 0.000 0.977 85 E CA 0.648 57.083 56.400 0.058 0.000 0.820 85 E CB 0.741 30.487 29.700 0.077 0.000 0.770 85 E HN 0.703 nan 8.360 nan 0.000 0.462 86 E N 0.097 120.295 120.200 -0.004 0.000 2.307 86 E HA 0.237 4.586 4.350 -0.002 0.000 0.280 86 E C -1.295 175.176 176.600 -0.215 0.000 0.900 86 E CA -0.334 55.993 56.400 -0.121 0.000 0.790 86 E CB 1.183 30.784 29.700 -0.165 0.000 1.261 86 E HN -0.015 nan 8.360 nan 0.000 0.405 87 I N 3.517 123.987 120.570 -0.166 0.000 2.308 87 I HA 0.089 4.258 4.170 -0.002 0.000 0.293 87 I C 0.500 176.505 176.117 -0.187 0.000 1.078 87 I CA -0.156 61.041 61.300 -0.172 0.000 1.292 87 I CB 1.235 39.052 38.000 -0.304 0.000 1.423 87 I HN 0.367 nan 8.210 nan 0.000 0.493 88 S N 5.440 121.030 115.700 -0.182 0.000 2.519 88 S HA 0.188 4.657 4.470 -0.002 0.000 0.320 88 S C 1.456 176.057 174.600 0.001 0.000 1.179 88 S CA -0.025 58.072 58.200 -0.171 0.000 1.173 88 S CB 0.246 63.309 63.200 -0.229 0.000 1.224 88 S HN 0.756 nan 8.310 nan 0.000 0.542 89 A N 4.603 127.396 122.820 -0.046 0.000 1.892 89 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 89 A C 2.024 179.613 177.584 0.009 0.000 1.188 89 A CA 1.937 53.964 52.037 -0.015 0.000 0.631 89 A CB -0.663 18.305 19.000 -0.053 0.000 0.822 89 A HN 0.965 nan 8.150 nan 0.000 0.447 90 E N -0.026 120.146 120.200 -0.046 0.000 2.106 90 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 90 E C 1.818 178.367 176.600 -0.085 0.000 0.984 90 E CA 1.381 57.746 56.400 -0.058 0.000 0.806 90 E CB -0.294 29.353 29.700 -0.089 0.000 0.750 90 E HN 0.622 nan 8.360 nan 0.000 0.458 91 K N -0.246 120.042 120.400 -0.186 0.000 2.148 91 K HA -0.049 4.270 4.320 -0.002 0.000 0.204 91 K C 1.830 178.276 176.600 -0.256 0.000 1.050 91 K CA 1.251 57.367 56.287 -0.285 0.000 0.942 91 K CB -0.181 32.045 32.500 -0.457 0.000 0.724 91 K HN 0.103 nan 8.250 nan 0.000 0.446 92 F N 1.996 121.801 119.950 -0.243 0.000 2.146 92 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 92 F C 1.993 177.675 175.800 -0.196 0.000 1.096 92 F CA 1.238 58.956 58.000 -0.470 0.000 1.275 92 F CB -0.264 38.291 39.000 -0.742 0.000 1.008 92 F HN 0.003 nan 8.300 nan 0.000 0.480 93 D N -0.935 119.540 120.400 0.125 0.000 2.123 93 D HA -0.256 4.383 4.640 -0.002 0.000 0.196 93 D C 2.007 178.385 176.300 0.131 0.000 0.992 93 D CA 1.369 55.456 54.000 0.146 0.000 0.833 93 D CB -0.701 40.160 40.800 0.101 0.000 0.954 93 D HN 0.303 nan 8.370 nan 0.000 0.455 94 Y N 1.240 121.533 120.300 -0.012 0.000 2.181 94 Y HA -0.117 4.432 4.550 -0.002 0.000 0.288 94 Y C 2.192 178.119 175.900 0.046 0.000 1.146 94 Y CA 1.095 59.202 58.100 0.012 0.000 1.164 94 Y CB -0.443 38.007 38.460 -0.016 0.000 0.982 94 Y HN -0.067 nan 8.280 nan 0.000 0.515 95 I N 0.092 120.561 120.570 -0.168 0.000 2.226 95 I HA -0.293 3.876 4.170 -0.002 0.000 0.245 95 I C 2.081 178.127 176.117 -0.118 0.000 1.100 95 I CA 1.959 63.096 61.300 -0.272 0.000 1.374 95 I CB -0.456 37.266 38.000 -0.464 0.000 1.057 95 I HN 0.221 nan 8.210 nan 0.000 0.413 96 D N 0.544 120.979 120.400 0.058 0.000 2.178 96 D HA -0.183 4.456 4.640 -0.002 0.000 0.201 96 D C 2.252 178.556 176.300 0.007 0.000 0.980 96 D CA 1.535 55.604 54.000 0.115 0.000 0.842 96 D CB 0.101 41.034 40.800 0.221 0.000 0.948 96 D HN 0.321 nan 8.370 nan 0.000 0.472 97 S N -0.795 114.884 115.700 -0.034 0.000 2.453 97 S HA -0.056 4.413 4.470 -0.002 0.000 0.231 97 S C 2.017 176.587 174.600 -0.050 0.000 1.005 97 S CA 0.334 58.513 58.200 -0.035 0.000 0.949 97 S CB -0.449 62.746 63.200 -0.009 0.000 0.774 97 S HN 0.344 nan 8.310 nan 0.000 0.510 98 L N 0.211 121.371 121.223 -0.105 0.000 2.418 98 L HA 0.234 4.573 4.340 -0.002 0.000 0.218 98 L C 2.838 179.782 176.870 0.123 0.000 1.125 98 L CA 0.409 55.263 54.840 0.024 0.000 0.835 98 L CB -0.286 41.735 42.059 -0.064 0.000 0.953 98 L HN 0.271 nan 8.230 nan 0.000 0.454 99 R N 1.143 121.665 120.500 0.037 0.000 2.096 99 R HA -0.107 4.232 4.340 -0.002 0.000 0.235 99 R C -0.594 175.716 176.300 0.017 0.000 1.127 99 R CA 1.392 57.507 56.100 0.026 0.000 0.968 99 R CB -1.101 29.184 30.300 -0.025 0.000 0.861 99 R HN 0.197 nan 8.270 nan 0.000 0.440 100 P HA 0.032 nan 4.420 nan 0.000 0.229 100 P C -0.286 176.980 177.300 -0.057 0.000 1.160 100 P CA 1.190 64.277 63.100 -0.021 0.000 0.777 100 P CB 0.222 31.909 31.700 -0.021 0.000 0.814 101 D N -3.347 117.002 120.400 -0.084 0.000 2.389 101 D HA 0.095 4.734 4.640 -0.002 0.000 0.206 101 D C -0.175 175.772 176.300 -0.588 0.000 1.055 101 D CA 0.578 54.384 54.000 -0.324 0.000 0.856 101 D CB 0.124 40.689 40.800 -0.392 0.000 0.957 101 D HN 0.171 nan 8.370 nan 0.000 0.509 102 Y N -0.341 119.977 120.300 0.028 0.000 2.562 102 Y HA 0.445 4.994 4.550 -0.002 0.000 0.345 102 Y C -0.108 175.816 175.900 0.040 0.000 1.045 102 Y CA -1.287 56.846 58.100 0.056 0.000 1.028 102 Y CB 1.375 39.880 38.460 0.074 0.000 1.297 102 Y HN -0.479 nan 8.280 nan 0.000 0.463 103 R N 2.234 122.882 120.500 0.246 0.000 2.265 103 R HA 0.588 4.928 4.340 -0.002 0.000 0.314 103 R C -1.366 174.931 176.300 -0.005 0.000 1.053 103 R CA -0.423 55.732 56.100 0.091 0.000 0.931 103 R CB 0.572 31.031 30.300 0.265 0.000 1.024 103 R HN 0.512 nan 8.270 nan 0.000 0.457 104 L N 4.345 125.375 121.223 -0.322 0.000 2.341 104 L HA 0.588 4.927 4.340 -0.002 0.000 0.278 104 L C -0.904 175.782 176.870 -0.307 0.000 1.005 104 L CA -0.682 54.138 54.840 -0.032 0.000 0.818 104 L CB 1.113 43.280 42.059 0.181 0.000 1.259 104 L HN 0.458 nan 8.230 nan 0.000 0.418 105 F N 2.507 122.794 119.950 0.562 0.000 2.599 105 F HA 0.560 5.086 4.527 -0.001 0.000 0.311 105 F C -0.513 175.347 175.800 0.101 0.000 1.076 105 F CA -0.721 57.504 58.000 0.375 0.000 0.937 105 F CB 2.066 41.285 39.000 0.365 0.000 1.282 105 F HN 0.165 nan 8.300 nan 0.000 0.460 106 L N 3.209 124.349 121.223 -0.140 0.000 2.307 106 L HA 0.733 5.072 4.340 -0.002 0.000 0.284 106 L C -1.554 175.330 176.870 0.024 0.000 1.023 106 L CA -0.674 53.961 54.840 -0.342 0.000 0.810 106 L CB 1.424 42.942 42.059 -0.902 0.000 1.231 106 L HN 0.592 nan 8.230 nan 0.000 0.423 107 L N 4.727 125.978 121.223 0.046 0.000 2.372 107 L HA 0.707 5.046 4.340 -0.002 0.000 0.273 107 L C -0.952 175.919 176.870 0.001 0.000 0.989 107 L CA 0.277 55.141 54.840 0.039 0.000 0.841 107 L CB 1.521 43.563 42.059 -0.027 0.000 1.225 107 L HN 0.621 nan 8.230 nan 0.000 0.414 108 S N 4.045 119.739 115.700 -0.010 0.000 2.571 108 S HA 0.593 5.062 4.470 -0.002 0.000 0.284 108 S C -0.999 173.598 174.600 -0.006 0.000 1.128 108 S CA -0.766 57.428 58.200 -0.009 0.000 0.970 108 S CB 0.870 64.060 63.200 -0.017 0.000 1.039 108 S HN 0.640 nan 8.310 nan 0.000 0.485 109 N N 2.960 121.662 118.700 0.003 0.000 2.411 109 N HA 0.465 5.205 4.740 -0.002 0.000 0.259 109 N C -0.308 175.186 175.510 -0.027 0.000 1.103 109 N CA 0.250 53.303 53.050 0.005 0.000 0.954 109 N CB 1.376 39.877 38.487 0.023 0.000 1.085 109 N HN 0.647 nan 8.380 nan 0.000 0.485 110 T N 0.611 115.145 114.554 -0.033 0.000 2.739 110 T HA 0.518 4.867 4.350 -0.002 0.000 0.303 110 T C -1.502 173.166 174.700 -0.054 0.000 1.389 110 T CA -0.835 61.236 62.100 -0.048 0.000 1.001 110 T CB 0.809 69.657 68.868 -0.034 0.000 1.436 110 T HN 0.659 nan 8.240 nan 0.000 0.500 111 N N 0.626 119.298 118.700 -0.047 0.000 2.381 111 N HA 0.598 5.337 4.740 -0.002 0.000 0.294 111 N C -2.433 173.039 175.510 -0.064 0.000 1.216 111 N CA -1.656 51.355 53.050 -0.065 0.000 0.803 111 N CB 1.112 39.584 38.487 -0.025 0.000 1.372 111 N HN 0.147 nan 8.380 nan 0.000 0.500 112 P HA -0.140 nan 4.420 nan 0.000 0.217 112 P C 0.416 177.667 177.300 -0.082 0.000 1.148 112 P CA 1.385 64.388 63.100 -0.162 0.000 0.828 112 P CB -0.111 31.423 31.700 -0.276 0.000 0.783 113 Y N -1.024 119.324 120.300 0.081 0.000 2.133 113 Y HA -0.140 4.409 4.550 -0.002 0.000 0.287 113 Y C 2.470 178.434 175.900 0.107 0.000 1.134 113 Y CA 0.866 59.063 58.100 0.160 0.000 1.133 113 Y CB -1.656 36.802 38.460 -0.004 0.000 0.987 113 Y HN -0.262 nan 8.280 nan 0.000 0.502 114 V N 0.228 120.238 119.914 0.159 0.000 2.407 114 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 114 V C 2.320 178.431 176.094 0.028 0.000 1.055 114 V CA 1.559 63.896 62.300 0.062 0.000 1.049 114 V CB -0.775 31.059 31.823 0.019 0.000 0.662 114 V HN 0.411 nan 8.190 nan 0.000 0.455 115 L N -0.307 120.927 121.223 0.019 0.000 2.046 115 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 115 L C 2.400 179.278 176.870 0.014 0.000 1.077 115 L CA 1.557 56.384 54.840 -0.020 0.000 0.747 115 L CB -0.717 41.327 42.059 -0.025 0.000 0.896 115 L HN 0.349 nan 8.230 nan 0.000 0.432 116 D N 0.002 120.465 120.400 0.105 0.000 2.123 116 D HA -0.211 4.428 4.640 -0.002 0.000 0.196 116 D C 1.984 178.380 176.300 0.159 0.000 0.992 116 D CA 1.138 55.228 54.000 0.150 0.000 0.833 116 D CB -0.182 40.779 40.800 0.270 0.000 0.954 116 D HN 0.147 nan 8.370 nan 0.000 0.455 117 L N 0.590 121.945 121.223 0.220 0.000 2.027 117 L HA 0.073 4.412 4.340 -0.002 0.000 0.206 117 L C 1.105 177.992 176.870 0.028 0.000 1.074 117 L CA 1.102 56.066 54.840 0.207 0.000 0.745 117 L CB -0.941 41.268 42.059 0.249 0.000 0.898 117 L HN -0.059 nan 8.230 nan 0.000 0.433 121 P HA 0.247 nan 4.420 nan 0.000 0.253 121 P C 0.279 177.624 177.300 0.074 0.000 1.281 121 P CA 0.024 63.161 63.100 0.063 0.000 0.792 121 P CB -0.108 31.612 31.700 0.033 0.000 1.193 122 R N -1.873 118.692 120.500 0.108 0.000 2.397 122 R HA 0.214 4.553 4.340 -0.002 0.000 0.241 122 R C 1.294 177.682 176.300 0.147 0.000 0.914 122 R CA -0.317 55.845 56.100 0.104 0.000 1.071 122 R CB -1.203 29.161 30.300 0.107 0.000 1.116 122 R HN 0.179 nan 8.270 nan 0.000 0.524 123 F N 0.629 120.579 119.950 -0.001 0.000 2.163 123 F HA 0.142 4.668 4.527 -0.001 0.000 0.297 123 F C 0.290 176.044 175.800 -0.077 0.000 1.094 123 F CA 0.966 58.949 58.000 -0.028 0.000 1.290 123 F CB 0.323 39.300 39.000 -0.039 0.000 1.017 123 F HN -0.172 nan 8.300 nan 0.000 0.483 124 L N -0.601 120.505 121.223 -0.195 0.000 2.371 124 L HA 0.317 4.656 4.340 -0.002 0.000 0.262 124 L C -1.607 175.190 176.870 -0.120 0.000 1.006 124 L CA -1.947 52.716 54.840 -0.295 0.000 0.818 124 L CB 1.979 43.836 42.059 -0.336 0.000 1.354 124 L HN -0.321 nan 8.230 nan 0.000 0.415 125 P HA -0.161 nan 4.420 nan 0.000 0.218 125 P C 1.289 178.569 177.300 -0.033 0.000 1.146 125 P CA 1.159 64.225 63.100 -0.057 0.000 0.813 125 P CB 0.196 31.863 31.700 -0.054 0.000 0.778 126 S N -1.940 113.743 115.700 -0.029 0.000 2.489 126 S HA 0.131 4.600 4.470 -0.002 0.000 0.228 126 S C 1.747 176.343 174.600 -0.007 0.000 0.995 126 S CA 0.651 58.846 58.200 -0.008 0.000 0.934 126 S CB -1.335 61.874 63.200 0.015 0.000 0.771 126 S HN 0.290 nan 8.310 nan 0.000 0.522 127 G N 1.207 110.007 108.800 -0.001 0.000 2.143 127 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.248 127 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.248 127 G C 0.039 174.951 174.900 0.020 0.000 0.991 127 G CA 0.015 45.123 45.100 0.014 0.000 0.689 127 G HN 0.579 nan 8.290 nan 0.000 0.522 128 R N 1.008 121.526 120.500 0.031 0.000 2.357 128 R HA 0.498 4.838 4.340 -0.002 0.000 0.296 128 R C 1.039 177.416 176.300 0.129 0.000 1.052 128 R CA 0.318 56.424 56.100 0.011 0.000 0.988 128 R CB 0.697 30.943 30.300 -0.091 0.000 1.025 128 R HN 0.386 nan 8.270 nan 0.000 0.469 129 T N -0.038 114.558 114.554 0.070 0.000 2.882 129 T HA 0.079 4.429 4.350 -0.002 0.000 0.287 129 T C 1.289 176.125 174.700 0.227 0.000 1.014 129 T CA -0.842 61.330 62.100 0.119 0.000 1.049 129 T CB 0.937 69.829 68.868 0.040 0.000 1.001 129 T HN 0.475 nan 8.240 nan 0.000 0.525 130 L N 1.352 122.685 121.223 0.183 0.000 2.042 130 L HA -0.099 4.240 4.340 -0.002 0.000 0.210 130 L C 2.422 179.569 176.870 0.461 0.000 1.076 130 L CA 2.401 57.443 54.840 0.336 0.000 0.749 130 L CB -0.939 41.122 42.059 0.003 0.000 0.893 130 L HN 0.957 nan 8.230 nan 0.000 0.432 131 D N -1.270 119.273 120.400 0.239 0.000 2.218 131 D HA -0.218 4.421 4.640 -0.002 0.000 0.204 131 D C 1.859 178.253 176.300 0.157 0.000 0.976 131 D CA 1.343 55.472 54.000 0.215 0.000 0.853 131 D CB -0.337 40.516 40.800 0.088 0.000 0.939 131 D HN 0.564 nan 8.370 nan 0.000 0.481 132 S N -0.742 114.981 115.700 0.037 0.000 2.547 132 S HA -0.053 4.416 4.470 -0.002 0.000 0.235 132 S C 1.511 175.899 174.600 -0.354 0.000 0.980 132 S CA -0.002 58.093 58.200 -0.175 0.000 0.941 132 S CB -0.860 62.160 63.200 -0.300 0.000 0.763 132 S HN 0.236 nan 8.310 nan 0.000 0.532 133 F N 0.377 120.211 119.950 -0.194 0.000 2.746 133 F HA 0.472 4.998 4.527 -0.002 0.000 0.297 133 F C 0.200 175.538 175.800 -0.770 0.000 1.113 133 F CA -0.627 57.052 58.000 -0.535 0.000 1.367 133 F CB 0.192 38.745 39.000 -0.745 0.000 1.111 133 F HN 0.116 nan 8.300 nan 0.000 0.590 134 F N -0.290 119.746 119.950 0.142 0.000 2.561 134 F HA 0.303 4.829 4.527 -0.001 0.000 0.321 134 F C 1.170 176.931 175.800 -0.066 0.000 1.065 134 F CA -1.400 56.618 58.000 0.029 0.000 0.934 134 F CB 0.635 39.686 39.000 0.084 0.000 1.215 134 F HN -0.263 nan 8.300 nan 0.000 0.471 135 D N 0.381 120.757 120.400 -0.040 0.000 2.144 135 D HA -0.090 4.549 4.640 -0.002 0.000 0.200 135 D C 0.373 176.715 176.300 0.070 0.000 0.978 135 D CA 1.623 55.580 54.000 -0.072 0.000 0.833 135 D CB 0.350 40.999 40.800 -0.251 0.000 0.961 135 D HN 0.353 nan 8.370 nan 0.000 0.470 136 K N -0.238 120.249 120.400 0.145 0.000 2.546 136 K HA 0.318 4.637 4.320 -0.002 0.000 0.264 136 K C -1.727 174.849 176.600 -0.041 0.000 0.937 136 K CA -0.490 55.833 56.287 0.061 0.000 0.833 136 K CB 2.641 35.118 32.500 -0.037 0.000 1.378 136 K HN -0.330 nan 8.250 nan 0.000 0.432 137 V N 4.237 124.028 119.914 -0.206 0.000 2.370 137 V HA 0.347 4.466 4.120 -0.002 0.000 0.279 137 V C -1.166 174.689 176.094 -0.397 0.000 1.029 137 V CA -0.443 61.721 62.300 -0.228 0.000 0.870 137 V CB 0.665 32.433 31.823 -0.092 0.000 0.984 137 V HN 0.593 nan 8.190 nan 0.000 0.451 138 Y N 3.459 123.752 120.300 -0.011 0.000 2.491 138 Y HA 0.677 5.226 4.550 -0.001 0.000 0.334 138 Y C 0.481 176.345 175.900 -0.060 0.000 0.969 138 Y CA -0.522 57.557 58.100 -0.034 0.000 1.241 138 Y CB 1.432 39.856 38.460 -0.060 0.000 1.105 138 Y HN 0.663 nan 8.280 nan 0.000 0.503 139 A N 1.633 124.486 122.820 0.056 0.000 2.287 139 A HA 0.466 4.785 4.320 -0.002 0.000 0.317 139 A C 1.151 178.749 177.584 0.024 0.000 1.220 139 A CA -0.132 51.915 52.037 0.016 0.000 0.835 139 A CB 0.671 19.663 19.000 -0.014 0.000 1.180 139 A HN 0.845 nan 8.150 nan 0.000 0.500 140 S N 1.657 117.370 115.700 0.021 0.000 2.378 140 S HA -0.340 4.129 4.470 -0.002 0.000 0.229 140 S C 1.935 176.556 174.600 0.035 0.000 1.052 140 S CA 2.176 60.401 58.200 0.041 0.000 1.084 140 S CB -1.734 61.504 63.200 0.063 0.000 0.950 140 S HN 1.621 nan 8.310 nan 0.000 0.440 141 C N 1.231 120.533 119.300 0.005 0.000 2.432 141 C HA 0.190 4.649 4.460 -0.002 0.000 0.282 141 C C 1.555 176.541 174.990 -0.006 0.000 1.388 141 C CA -0.729 58.281 59.018 -0.013 0.000 1.777 141 C CB -1.746 25.964 27.740 -0.050 0.000 1.882 141 C HN 0.612 nan 8.230 nan 0.000 0.520 145 K N -0.234 120.222 120.400 0.093 0.000 2.495 145 K HA 0.736 5.055 4.320 -0.002 0.000 0.268 145 K C -1.506 175.173 176.600 0.132 0.000 1.008 145 K CA -1.163 55.159 56.287 0.057 0.000 0.882 145 K CB 2.329 34.799 32.500 -0.050 0.000 1.443 145 K HN 0.300 nan 8.250 nan 0.000 0.447 146 Y N -1.698 118.591 120.300 -0.017 0.000 2.519 146 Y HA 0.451 5.001 4.550 -0.001 0.000 0.336 146 Y C -1.005 174.894 175.900 -0.002 0.000 1.089 146 Y CA -1.411 56.677 58.100 -0.020 0.000 1.025 146 Y CB 0.846 39.301 38.460 -0.008 0.000 1.318 146 Y HN 0.263 nan 8.280 nan 0.000 0.452 147 K N 3.221 123.673 120.400 0.085 0.000 2.355 147 K HA 0.178 4.497 4.320 -0.002 0.000 0.270 147 K C -2.083 174.637 176.600 0.201 0.000 1.003 147 K CA -1.435 54.918 56.287 0.111 0.000 0.957 147 K CB 0.599 33.167 32.500 0.114 0.000 0.939 147 K HN 0.518 nan 8.250 nan 0.000 0.482 148 P HA 0.050 nan 4.420 nan 0.000 0.254 148 P C -0.911 176.435 177.300 0.076 0.000 1.494 148 P CA -0.157 63.035 63.100 0.154 0.000 0.961 148 P CB 0.177 31.936 31.700 0.099 0.000 1.493 149 N N 1.113 119.784 118.700 -0.048 0.000 2.441 149 N HA -0.009 4.730 4.740 -0.002 0.000 0.251 149 N C 1.268 176.799 175.510 0.034 0.000 1.242 149 N CA 0.261 53.247 53.050 -0.106 0.000 0.898 149 N CB 0.873 39.178 38.487 -0.304 0.000 1.100 149 N HN 0.195 nan 8.380 nan 0.000 0.443 150 E N 0.493 120.684 120.200 -0.016 0.000 2.150 150 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 150 E C 0.839 177.474 176.600 0.057 0.000 0.985 150 E CA 1.084 57.494 56.400 0.017 0.000 0.814 150 E CB 0.048 29.706 29.700 -0.070 0.000 0.752 150 E HN 0.625 nan 8.360 nan 0.000 0.466 151 D N 1.290 121.678 120.400 -0.020 0.000 2.158 151 D HA -0.231 4.408 4.640 -0.002 0.000 0.197 151 D C 1.886 178.160 176.300 -0.043 0.000 0.995 151 D CA 0.957 54.934 54.000 -0.038 0.000 0.846 151 D CB -0.508 40.252 40.800 -0.065 0.000 0.941 151 D HN 0.259 nan 8.370 nan 0.000 0.456 152 I N -1.241 119.291 120.570 -0.063 0.000 2.286 152 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 152 I C 1.836 177.808 176.117 -0.242 0.000 1.104 152 I CA 0.754 61.960 61.300 -0.155 0.000 1.397 152 I CB -0.077 37.799 38.000 -0.207 0.000 1.072 152 I HN -0.152 nan 8.210 nan 0.000 0.417 153 F N 0.822 120.647 119.950 -0.208 0.000 2.126 153 F HA -0.267 4.259 4.527 -0.002 0.000 0.299 153 F C 2.268 177.969 175.800 -0.165 0.000 1.096 153 F CA 1.493 59.355 58.000 -0.230 0.000 1.255 153 F CB -0.561 38.301 39.000 -0.230 0.000 0.997 153 F HN 0.021 nan 8.300 nan 0.000 0.479 154 L N -0.659 120.598 121.223 0.056 0.000 2.109 154 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 154 L C 1.495 178.325 176.870 -0.067 0.000 1.086 154 L CA 0.639 55.477 54.840 -0.004 0.000 0.760 154 L CB -0.695 41.359 42.059 -0.008 0.000 0.910 154 L HN 0.148 nan 8.230 nan 0.000 0.437 158 A N 0.816 123.586 122.820 -0.083 0.000 1.883 158 A HA -0.295 4.024 4.320 -0.002 0.000 0.217 158 A C 1.748 179.320 177.584 -0.019 0.000 1.186 158 A CA 2.842 54.853 52.037 -0.043 0.000 0.624 158 A CB -0.752 18.229 19.000 -0.031 0.000 0.822 158 A HN 0.595 nan 8.150 nan 0.000 0.444 159 D N -0.704 119.686 120.400 -0.018 0.000 2.149 159 D HA -0.120 4.520 4.640 -0.002 0.000 0.201 159 D C 2.208 178.570 176.300 0.104 0.000 0.972 159 D CA 1.829 55.874 54.000 0.074 0.000 0.835 159 D CB 0.021 40.935 40.800 0.190 0.000 0.966 159 D HN 0.491 nan 8.370 nan 0.000 0.476 160 S N -1.063 114.654 115.700 0.028 0.000 2.458 160 S HA 0.339 4.808 4.470 -0.002 0.000 0.223 160 S C 1.310 175.926 174.600 0.025 0.000 1.019 160 S CA 0.429 58.645 58.200 0.026 0.000 0.937 160 S CB -0.205 62.788 63.200 -0.344 0.000 0.788 160 S HN 0.522 nan 8.310 nan 0.000 0.511 164 P HA -0.275 nan 4.420 nan 0.000 0.216 164 P C 1.006 178.024 177.300 -0.470 0.000 1.150 164 P CA 1.326 63.858 63.100 -0.947 0.000 0.843 164 P CB 0.253 31.247 31.700 -1.176 0.000 0.787 165 E N 0.354 120.398 120.200 -0.261 0.000 2.516 165 E HA -0.156 4.193 4.350 -0.002 0.000 0.199 165 E C 0.792 177.468 176.600 0.127 0.000 1.069 165 E CA 1.002 57.342 56.400 -0.101 0.000 0.876 165 E CB -0.569 29.082 29.700 -0.082 0.000 0.843 165 E HN 0.393 nan 8.360 nan 0.000 0.530 166 E N 0.570 120.817 120.200 0.078 0.000 2.548 166 E HA 0.130 4.479 4.350 -0.002 0.000 0.206 166 E C -0.501 176.211 176.600 0.187 0.000 1.005 166 E CA -0.019 56.463 56.400 0.137 0.000 0.951 166 E CB 0.944 30.699 29.700 0.091 0.000 1.035 166 E HN 0.049 nan 8.360 nan 0.000 0.470 167 T N 1.415 116.105 114.554 0.228 0.000 2.807 167 T HA 0.365 4.714 4.350 -0.002 0.000 0.279 167 T C -0.866 174.065 174.700 0.385 0.000 0.993 167 T CA -0.631 61.650 62.100 0.301 0.000 0.970 167 T CB 1.803 70.888 68.868 0.361 0.000 0.950 167 T HN -0.048 nan 8.240 nan 0.000 0.441 168 L N 4.071 125.447 121.223 0.255 0.000 2.272 168 L HA 0.686 5.025 4.340 -0.002 0.000 0.289 168 L C -1.259 175.696 176.870 0.142 0.000 1.032 168 L CA -0.772 54.179 54.840 0.184 0.000 0.810 168 L CB 0.330 42.383 42.059 -0.010 0.000 1.205 168 L HN 0.624 nan 8.230 nan 0.000 0.422 169 F N 6.671 126.631 119.950 0.015 0.000 2.388 169 F HA 0.625 5.151 4.527 -0.001 0.000 0.358 169 F C -0.725 174.989 175.800 -0.145 0.000 1.122 169 F CA -0.806 57.128 58.000 -0.110 0.000 1.056 169 F CB 0.817 39.722 39.000 -0.158 0.000 1.155 169 F HN 0.356 nan 8.300 nan 0.000 0.461 170 I N 6.424 126.514 120.570 -0.799 0.000 2.359 170 I HA 0.328 4.497 4.170 -0.002 0.000 0.284 170 I C -1.029 174.619 176.117 -0.782 0.000 1.018 170 I CA -0.340 60.555 61.300 -0.675 0.000 1.173 170 I CB 1.059 38.621 38.000 -0.730 0.000 1.326 170 I HN 0.468 nan 8.210 nan 0.000 0.462 171 D N 5.128 125.142 120.400 -0.644 0.000 2.947 171 D HA 0.104 4.743 4.640 -0.002 0.000 0.224 171 D C -0.132 176.048 176.300 -0.201 0.000 1.230 171 D CA -0.334 53.384 54.000 -0.471 0.000 0.871 171 D CB 2.396 42.826 40.800 -0.616 0.000 1.671 171 D HN 0.597 nan 8.370 nan 0.000 0.507 172 D N 1.189 121.529 120.400 -0.099 0.000 2.349 172 D HA 0.077 4.716 4.640 -0.002 0.000 0.215 172 D C 0.788 177.079 176.300 -0.015 0.000 1.016 172 D CA -0.214 53.760 54.000 -0.043 0.000 0.870 172 D CB 0.065 40.870 40.800 0.008 0.000 0.917 172 D HN 0.338 nan 8.370 nan 0.000 0.524 173 G N 1.925 110.729 108.800 0.006 0.000 2.391 173 G HA2 0.316 4.275 3.960 -0.002 0.000 0.305 173 G HA3 0.316 4.275 3.960 -0.002 0.000 0.305 173 G C -1.778 173.154 174.900 0.053 0.000 1.072 173 G CA -1.002 44.124 45.100 0.043 0.000 1.016 173 G HN -0.084 nan 8.290 nan 0.000 0.418 174 P HA -0.229 nan 4.420 nan 0.000 0.216 174 P C 2.190 179.511 177.300 0.035 0.000 1.157 174 P CA 2.085 65.196 63.100 0.020 0.000 0.880 174 P CB 0.365 32.069 31.700 0.007 0.000 0.791 175 A N -0.823 122.025 122.820 0.045 0.000 1.930 175 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 175 A C 2.079 179.701 177.584 0.064 0.000 1.175 175 A CA 1.759 53.821 52.037 0.042 0.000 0.627 175 A CB -1.313 17.717 19.000 0.050 0.000 0.815 175 A HN 0.131 nan 8.150 nan 0.000 0.443 176 N N 0.361 119.145 118.700 0.139 0.000 2.084 176 N HA -0.123 4.616 4.740 -0.002 0.000 0.190 176 N C 1.714 177.379 175.510 0.258 0.000 1.030 176 N CA 1.612 54.825 53.050 0.271 0.000 0.849 176 N CB -0.818 37.900 38.487 0.385 0.000 1.012 176 N HN 0.233 nan 8.380 nan 0.000 0.423 177 V N 1.787 121.859 119.914 0.263 0.000 2.287 177 V HA -0.255 3.864 4.120 -0.002 0.000 0.248 177 V C 2.441 178.543 176.094 0.013 0.000 1.053 177 V CA 1.955 64.372 62.300 0.194 0.000 1.027 177 V CB -1.112 30.776 31.823 0.108 0.000 0.646 177 V HN 0.337 nan 8.190 nan 0.000 0.447 178 A N -0.529 122.279 122.820 -0.019 0.000 1.917 178 A HA -0.271 4.048 4.320 -0.002 0.000 0.219 178 A C 2.381 179.869 177.584 -0.161 0.000 1.182 178 A CA 2.708 54.703 52.037 -0.070 0.000 0.633 178 A CB -0.999 17.971 19.000 -0.049 0.000 0.819 178 A HN 0.529 nan 8.150 nan 0.000 0.448 179 T N -0.053 114.351 114.554 -0.249 0.000 2.821 179 T HA 0.069 4.418 4.350 -0.002 0.000 0.267 179 T C 2.209 176.481 174.700 -0.713 0.000 1.046 179 T CA 1.378 63.193 62.100 -0.474 0.000 1.139 179 T CB -0.366 68.159 68.868 -0.572 0.000 0.871 179 T HN 0.600 nan 8.240 nan 0.000 0.454 180 A N 1.630 123.976 122.820 -0.790 0.000 1.930 180 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 180 A C 2.302 179.807 177.584 -0.132 0.000 1.175 180 A CA 1.123 52.743 52.037 -0.695 0.000 0.627 180 A CB -0.352 18.110 19.000 -0.898 0.000 0.815 180 A HN 0.300 nan 8.150 nan 0.000 0.443 181 E N -0.036 120.093 120.200 -0.117 0.000 2.058 181 E HA -0.199 4.150 4.350 -0.002 0.000 0.194 181 E C 2.193 178.736 176.600 -0.096 0.000 0.997 181 E CA 0.992 57.354 56.400 -0.064 0.000 0.801 181 E CB -0.374 29.293 29.700 -0.055 0.000 0.746 181 E HN 0.540 nan 8.360 nan 0.000 0.450 182 R N 0.237 120.654 120.500 -0.139 0.000 2.105 182 R HA -0.060 4.280 4.340 -0.002 0.000 0.239 182 R C 2.424 178.644 176.300 -0.134 0.000 1.135 182 R CA 0.800 56.819 56.100 -0.135 0.000 0.967 182 R CB -0.243 29.962 30.300 -0.159 0.000 0.861 182 R HN 0.183 nan 8.270 nan 0.000 0.442 183 L N -0.896 120.241 121.223 -0.142 0.000 2.552 183 L HA 0.079 4.418 4.340 -0.002 0.000 0.227 183 L C 1.211 177.978 176.870 -0.171 0.000 1.146 183 L CA 0.659 55.430 54.840 -0.114 0.000 0.858 183 L CB 0.223 42.257 42.059 -0.042 0.000 0.969 183 L HN 0.502 nan 8.230 nan 0.000 0.451 184 G N -0.823 107.886 108.800 -0.152 0.000 2.163 184 G HA2 -0.257 3.703 3.960 -0.002 0.000 0.213 184 G HA3 -0.257 3.703 3.960 -0.002 0.000 0.213 184 G C 0.144 174.854 174.900 -0.317 0.000 0.991 184 G CA -0.638 44.319 45.100 -0.237 0.000 0.653 184 G HN 0.137 nan 8.290 nan 0.000 0.518 185 F N 2.302 122.136 119.950 -0.194 0.000 2.506 185 F HA 0.388 4.914 4.527 -0.002 0.000 0.351 185 F C 1.535 177.218 175.800 -0.194 0.000 1.136 185 F CA -0.350 57.568 58.000 -0.138 0.000 1.298 185 F CB 0.436 39.394 39.000 -0.070 0.000 1.145 185 F HN 0.086 nan 8.300 nan 0.000 0.593 186 H N 0.836 120.032 119.070 0.211 0.000 2.764 186 H HA 0.212 4.768 4.556 -0.001 0.000 0.341 186 H C 0.228 175.686 175.328 0.217 0.000 1.072 186 H CA 0.174 56.320 56.048 0.163 0.000 1.444 186 H CB 0.817 30.648 29.762 0.115 0.000 1.458 186 H HN 0.616 nan 8.280 nan 0.000 0.572 187 T N 0.522 115.234 114.554 0.263 0.000 2.907 187 T HA 0.479 4.828 4.350 -0.002 0.000 0.292 187 T C -1.074 173.740 174.700 0.189 0.000 1.043 187 T CA -0.955 61.282 62.100 0.229 0.000 1.003 187 T CB 2.229 71.218 68.868 0.200 0.000 1.084 187 T HN 0.542 nan 8.240 nan 0.000 0.483 188 Y N 0.216 120.493 120.300 -0.039 0.000 2.433 188 Y HA 0.571 5.120 4.550 -0.002 0.000 0.337 188 Y C -1.129 174.692 175.900 -0.132 0.000 1.026 188 Y CA -1.337 56.710 58.100 -0.087 0.000 1.037 188 Y CB 1.858 40.235 38.460 -0.138 0.000 1.245 188 Y HN 1.097 nan 8.280 nan 0.000 0.443 189 C N 10.148 129.025 119.300 -0.704 0.000 2.317 189 C HA 0.565 5.024 4.460 -0.002 0.000 0.306 189 C C -2.407 172.299 174.990 -0.473 0.000 1.087 189 C CA -2.083 56.680 59.018 -0.424 0.000 1.529 189 C CB -1.011 26.574 27.740 -0.258 0.000 1.880 189 C HN 0.648 nan 8.230 nan 0.000 0.417 190 P HA 0.278 nan 4.420 nan 0.000 0.276 190 P C -0.578 176.731 177.300 0.015 0.000 1.252 190 P CA 0.084 63.207 63.100 0.038 0.000 0.802 190 P CB 0.833 32.699 31.700 0.276 0.000 1.035 191 D N 0.582 121.012 120.400 0.049 0.000 2.341 191 D HA 0.034 4.673 4.640 -0.002 0.000 0.245 191 D C 0.565 176.891 176.300 0.042 0.000 1.106 191 D CA 0.145 54.162 54.000 0.028 0.000 0.905 191 D CB -0.005 40.802 40.800 0.012 0.000 1.202 191 D HN 0.321 nan 8.370 nan 0.000 0.426 192 N N 0.339 119.058 118.700 0.031 0.000 2.386 192 N HA 0.097 4.836 4.740 -0.002 0.000 0.273 192 N C 1.000 176.466 175.510 -0.073 0.000 1.331 192 N CA 1.226 54.293 53.050 0.028 0.000 0.891 192 N CB -0.002 38.521 38.487 0.059 0.000 1.139 192 N HN 0.587 nan 8.380 nan 0.000 0.487 193 G N 2.136 110.769 108.800 -0.278 0.000 2.175 193 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.244 193 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.244 193 G C 0.014 174.641 174.900 -0.454 0.000 0.982 193 G CA 0.153 44.861 45.100 -0.653 0.000 0.641 193 G HN 0.708 nan 8.290 nan 0.000 0.527 194 E N 0.550 120.634 120.200 -0.194 0.000 2.360 194 E HA 0.291 4.640 4.350 -0.002 0.000 0.269 194 E C 0.125 176.648 176.600 -0.129 0.000 1.022 194 E CA -0.594 55.767 56.400 -0.065 0.000 0.887 194 E CB 0.248 30.008 29.700 0.100 0.000 0.990 194 E HN 0.179 nan 8.360 nan 0.000 0.426 195 N N 5.690 124.304 118.700 -0.143 0.000 2.448 195 N HA -0.020 4.719 4.740 -0.002 0.000 0.250 195 N C 0.100 175.512 175.510 -0.163 0.000 1.136 195 N CA -0.258 52.639 53.050 -0.256 0.000 0.953 195 N CB 0.121 38.486 38.487 -0.203 0.000 1.251 195 N HN 0.550 nan 8.380 nan 0.000 0.502 196 W N 3.483 124.756 121.300 -0.043 0.000 3.278 196 W HA 0.246 4.906 4.660 -0.001 0.000 0.308 196 W C 0.633 177.040 176.519 -0.187 0.000 1.253 196 W CA -0.458 56.840 57.345 -0.079 0.000 1.759 196 W CB -0.517 28.937 29.460 -0.010 0.000 1.093 196 W HN 0.302 nan 8.180 nan 0.000 0.648 197 I N 2.338 122.781 120.570 -0.211 0.000 2.118 197 I HA -0.251 3.918 4.170 -0.002 0.000 0.241 197 I C -0.283 175.686 176.117 -0.247 0.000 1.070 197 I CA 1.766 62.849 61.300 -0.361 0.000 1.327 197 I CB -1.862 35.733 38.000 -0.676 0.000 1.034 197 I HN -0.212 nan 8.210 nan 0.000 0.405 198 P HA -0.205 nan 4.420 nan 0.000 0.216 198 P C 1.440 178.696 177.300 -0.074 0.000 1.153 198 P CA 2.021 65.055 63.100 -0.110 0.000 0.858 198 P CB -0.059 31.594 31.700 -0.077 0.000 0.789 199 A N -0.661 122.118 122.820 -0.069 0.000 1.898 199 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 199 A C 2.102 179.566 177.584 -0.199 0.000 1.181 199 A CA 1.428 53.389 52.037 -0.127 0.000 0.620 199 A CB -1.447 17.444 19.000 -0.182 0.000 0.819 199 A HN 0.030 nan 8.150 nan 0.000 0.442 200 I N 0.384 120.851 120.570 -0.172 0.000 2.252 200 I HA -0.156 4.013 4.170 -0.002 0.000 0.245 200 I C 2.454 178.573 176.117 0.002 0.000 1.102 200 I CA 1.930 63.156 61.300 -0.124 0.000 1.385 200 I CB -2.034 35.969 38.000 0.004 0.000 1.064 200 I HN 0.250 nan 8.210 nan 0.000 0.414 201 T N 0.798 115.373 114.554 0.036 0.000 2.778 201 T HA -0.204 4.145 4.350 -0.002 0.000 0.269 201 T C 2.108 176.839 174.700 0.051 0.000 1.050 201 T CA 1.140 63.295 62.100 0.093 0.000 1.137 201 T CB -0.146 68.735 68.868 0.022 0.000 0.860 201 T HN 0.238 nan 8.240 nan 0.000 0.468 202 R N 0.468 120.968 120.500 0.001 0.000 2.062 202 R HA 0.105 4.444 4.340 -0.002 0.000 0.229 202 R C 2.523 178.820 176.300 -0.005 0.000 1.128 202 R CA 0.914 57.013 56.100 -0.001 0.000 0.960 202 R CB -0.686 29.604 30.300 -0.016 0.000 0.855 202 R HN 0.404 nan 8.270 nan 0.000 0.432 203 L N 0.896 122.097 121.223 -0.038 0.000 2.079 203 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 203 L C 2.397 179.249 176.870 -0.029 0.000 1.081 203 L CA 1.200 56.013 54.840 -0.045 0.000 0.752 203 L CB -0.432 41.575 42.059 -0.087 0.000 0.896 203 L HN 0.211 nan 8.230 nan 0.000 0.433 204 L N -0.825 120.392 121.223 -0.010 0.000 2.275 204 L HA -0.145 4.194 4.340 -0.002 0.000 0.215 204 L C 2.498 179.425 176.870 0.096 0.000 1.119 204 L CA 0.799 55.660 54.840 0.035 0.000 0.790 204 L CB -0.449 41.629 42.059 0.031 0.000 0.919 204 L HN 0.198 nan 8.230 nan 0.000 0.443 205 R N 0.602 121.143 120.500 0.068 0.000 2.280 205 R HA -0.072 4.267 4.340 -0.002 0.000 0.207 205 R C 0.671 176.998 176.300 0.045 0.000 1.043 205 R CA 0.173 56.312 56.100 0.065 0.000 1.006 205 R CB -0.133 30.199 30.300 0.054 0.000 0.885 205 R HN 0.500 nan 8.270 nan 0.000 0.467 206 E N 1.047 121.264 120.200 0.027 0.000 2.343 206 E HA 0.040 4.389 4.350 -0.002 0.000 0.269 206 E C -0.389 176.218 176.600 0.012 0.000 1.047 206 E CA -0.506 55.902 56.400 0.013 0.000 0.874 206 E CB 0.867 30.565 29.700 -0.004 0.000 1.033 206 E HN -0.115 nan 8.360 nan 0.000 0.409 207 Q N 0.000 119.808 119.800 0.014 0.000 2.315 207 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 207 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 207 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 207 Q HN 0.000 nan 8.270 nan 0.000 0.481