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 2rve_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YXXXXXYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRX XXXXXXXXTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSXXXTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYEX XXXXXXXXYN NISEYRNWI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.643 174.600 0.071 0.000 1.055 2 S CA 0.000 58.259 58.200 0.099 0.000 1.107 2 S CB 0.000 63.220 63.200 0.034 0.000 0.593 3 L N 0.794 121.976 121.223 -0.068 0.000 2.249 3 L HA 0.457 4.797 4.340 -0.001 0.000 0.207 3 L C 2.337 178.996 176.870 -0.352 0.000 1.090 3 L CA 1.351 55.905 54.840 -0.476 0.000 0.802 3 L CB -0.695 41.072 42.059 -0.487 0.000 0.947 3 L HN 0.806 nan 8.230 nan 0.000 0.453 4 R N -0.779 119.568 120.500 -0.256 0.000 2.062 4 R HA -0.155 4.185 4.340 -0.001 0.000 0.231 4 R C 2.476 178.584 176.300 -0.320 0.000 1.136 4 R CA 1.631 57.458 56.100 -0.454 0.000 0.948 4 R CB -0.547 29.498 30.300 -0.425 0.000 0.845 4 R HN 0.497 nan 8.270 nan 0.000 0.430 5 S N 0.410 116.003 115.700 -0.178 0.000 2.365 5 S HA -0.196 4.274 4.470 -0.001 0.000 0.225 5 S C 1.470 176.019 174.600 -0.085 0.000 1.039 5 S CA 1.934 60.074 58.200 -0.100 0.000 1.033 5 S CB -0.452 62.727 63.200 -0.037 0.000 0.887 5 S HN 0.387 nan 8.310 nan 0.000 0.447 6 D N 0.848 121.195 120.400 -0.089 0.000 2.149 6 D HA -0.056 4.583 4.640 -0.001 0.000 0.198 6 D C 1.967 178.205 176.300 -0.103 0.000 0.990 6 D CA 0.761 54.725 54.000 -0.060 0.000 0.839 6 D CB -0.329 40.463 40.800 -0.014 0.000 0.948 6 D HN 0.367 nan 8.370 nan 0.000 0.460 7 L N 0.445 121.555 121.223 -0.188 0.000 2.023 7 L HA -0.105 4.234 4.340 -0.001 0.000 0.205 7 L C 2.492 179.259 176.870 -0.171 0.000 1.073 7 L CA 0.661 55.384 54.840 -0.196 0.000 0.745 7 L CB -0.170 41.723 42.059 -0.277 0.000 0.900 7 L HN 0.005 nan 8.230 nan 0.000 0.435 8 I N 0.075 120.529 120.570 -0.193 0.000 2.091 8 I HA -0.394 3.776 4.170 -0.001 0.000 0.239 8 I C 2.230 178.338 176.117 -0.015 0.000 1.061 8 I CA 1.475 62.685 61.300 -0.149 0.000 1.317 8 I CB -0.666 37.284 38.000 -0.083 0.000 1.031 8 I HN 0.407 nan 8.210 nan 0.000 0.401 9 N N 1.073 119.797 118.700 0.040 0.000 2.094 9 N HA -0.200 4.540 4.740 -0.001 0.000 0.191 9 N C 1.837 177.396 175.510 0.081 0.000 1.023 9 N CA 1.852 54.961 53.050 0.098 0.000 0.857 9 N CB -0.402 38.116 38.487 0.052 0.000 1.013 9 N HN 0.436 nan 8.380 nan 0.000 0.426 10 A N 1.362 124.193 122.820 0.019 0.000 1.898 10 A HA -0.034 4.286 4.320 -0.001 0.000 0.216 10 A C 2.434 180.044 177.584 0.043 0.000 1.181 10 A CA 0.820 52.870 52.037 0.020 0.000 0.620 10 A CB -0.672 18.325 19.000 -0.006 0.000 0.819 10 A HN 0.207 nan 8.150 nan 0.000 0.442 11 L N -1.731 119.485 121.223 -0.012 0.000 2.046 11 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 11 L C 1.328 178.222 176.870 0.040 0.000 1.077 11 L CA 0.624 55.462 54.840 -0.003 0.000 0.747 11 L CB -0.823 41.101 42.059 -0.226 0.000 0.896 11 L HN 0.355 nan 8.230 nan 0.000 0.432 19 D N 1.790 122.320 120.400 0.216 0.000 2.454 19 D HA 0.292 4.932 4.640 -0.001 0.000 0.225 19 D C -0.273 176.191 176.300 0.274 0.000 1.081 19 D CA -0.219 53.877 54.000 0.159 0.000 0.864 19 D CB 2.816 43.652 40.800 0.060 0.000 1.040 19 D HN 0.175 nan 8.370 nan 0.000 0.517 20 V N 1.639 121.725 119.914 0.287 0.000 2.686 20 V HA 0.073 4.192 4.120 -0.001 0.000 0.295 20 V C 0.851 177.023 176.094 0.131 0.000 1.057 20 V CA -0.271 62.194 62.300 0.274 0.000 1.012 20 V CB 1.563 33.523 31.823 0.228 0.000 1.006 20 V HN 0.750 nan 8.190 nan 0.000 0.477 21 C N 4.189 123.530 119.300 0.068 0.000 2.469 21 C HA 0.710 5.170 4.460 -0.001 0.000 0.309 21 C C 1.074 176.046 174.990 -0.029 0.000 1.385 21 C CA 0.315 59.327 59.018 -0.010 0.000 1.890 21 C CB -0.501 27.203 27.740 -0.059 0.000 2.245 21 C HN 1.114 nan 8.230 nan 0.000 0.530 22 G N -0.384 108.416 108.800 -0.001 0.000 2.348 22 G HA2 0.402 4.361 3.960 -0.001 0.000 0.296 22 G HA3 0.402 4.361 3.960 -0.001 0.000 0.296 22 G C -1.718 173.197 174.900 0.024 0.000 1.258 22 G CA -0.442 44.666 45.100 0.013 0.000 0.868 22 G HN -0.054 nan 8.290 nan 0.000 0.488 23 I N 1.492 122.086 120.570 0.040 0.000 2.342 23 I HA 0.417 4.587 4.170 -0.001 0.000 0.291 23 I C 0.099 176.230 176.117 0.022 0.000 1.010 23 I CA -0.282 61.012 61.300 -0.010 0.000 1.308 23 I CB 1.065 39.017 38.000 -0.081 0.000 1.400 23 I HN 0.367 nan 8.210 nan 0.000 0.488 24 I N 5.675 126.245 120.570 0.000 0.000 2.488 24 I HA 0.236 4.406 4.170 -0.001 0.000 0.299 24 I C 0.323 176.431 176.117 -0.015 0.000 0.984 24 I CA -0.153 61.171 61.300 0.041 0.000 1.250 24 I CB 1.828 39.852 38.000 0.040 0.000 1.389 24 I HN 0.639 nan 8.210 nan 0.000 0.488 25 S N 5.183 120.914 115.700 0.051 0.000 2.472 25 S HA 0.482 4.952 4.470 -0.001 0.000 0.303 25 S C 0.887 175.512 174.600 0.042 0.000 1.099 25 S CA -0.061 58.152 58.200 0.021 0.000 1.077 25 S CB 1.860 65.121 63.200 0.102 0.000 1.031 25 S HN 0.825 nan 8.310 nan 0.000 0.487 26 A N 3.066 125.894 122.820 0.014 0.000 1.985 26 A HA -0.199 4.120 4.320 -0.001 0.000 0.223 26 A C 1.659 179.260 177.584 0.029 0.000 1.189 26 A CA 2.278 54.324 52.037 0.015 0.000 0.658 26 A CB -1.129 17.874 19.000 0.004 0.000 0.820 26 A HN 0.977 nan 8.150 nan 0.000 0.464 27 E N -1.671 118.556 120.200 0.045 0.000 2.516 27 E HA 0.270 4.620 4.350 -0.001 0.000 0.199 27 E C 1.329 177.961 176.600 0.054 0.000 1.069 27 E CA 0.444 56.873 56.400 0.048 0.000 0.876 27 E CB -0.268 29.467 29.700 0.058 0.000 0.843 27 E HN 0.838 nan 8.360 nan 0.000 0.530 28 G N 1.435 110.271 108.800 0.061 0.000 2.217 28 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.246 28 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.246 28 G C 0.367 175.324 174.900 0.095 0.000 0.990 28 G CA 0.084 45.222 45.100 0.062 0.000 0.627 28 G HN 0.247 nan 8.290 nan 0.000 0.522 29 K N 0.694 121.171 120.400 0.128 0.000 2.451 29 K HA 0.450 4.770 4.320 -0.001 0.000 0.280 29 K C 0.251 177.022 176.600 0.284 0.000 1.020 29 K CA 0.126 56.516 56.287 0.171 0.000 1.008 29 K CB 0.113 32.733 32.500 0.200 0.000 0.917 29 K HN 0.332 nan 8.250 nan 0.000 0.478 30 I N 4.786 125.497 120.570 0.235 0.000 2.404 30 I HA 0.216 4.386 4.170 -0.001 0.000 0.293 30 I C -0.817 175.516 176.117 0.360 0.000 0.992 30 I CA -0.778 60.701 61.300 0.298 0.000 1.149 30 I CB 1.136 39.234 38.000 0.164 0.000 1.315 30 I HN 0.520 nan 8.210 nan 0.000 0.446 31 Y N 6.426 126.768 120.300 0.070 0.000 2.345 31 Y HA 0.346 4.896 4.550 -0.001 0.000 0.331 31 Y C -2.096 173.825 175.900 0.035 0.000 0.959 31 Y CA -2.834 55.315 58.100 0.081 0.000 1.204 31 Y CB 1.259 39.748 38.460 0.049 0.000 1.135 31 Y HN 0.337 nan 8.280 nan 0.000 0.477 32 P HA -0.053 nan 4.420 nan 0.000 0.265 32 P C -0.204 177.138 177.300 0.071 0.000 1.187 32 P CA 0.193 63.324 63.100 0.052 0.000 0.766 32 P CB 1.166 32.898 31.700 0.053 0.000 0.820 33 L N 1.520 122.757 121.223 0.024 0.000 2.985 33 L HA 0.913 5.252 4.340 -0.001 0.000 0.201 33 L C 0.598 177.466 176.870 -0.002 0.000 1.291 33 L CA -0.516 54.326 54.840 0.002 0.000 1.141 33 L CB -0.247 41.787 42.059 -0.042 0.000 2.131 33 L HN 0.424 nan 8.230 nan 0.000 0.538 34 G N -1.468 107.312 108.800 -0.034 0.000 2.921 34 G HA2 0.407 4.367 3.960 -0.001 0.000 0.291 34 G HA3 0.407 4.367 3.960 -0.001 0.000 0.291 34 G C -0.322 174.546 174.900 -0.054 0.000 1.370 34 G CA -0.044 45.042 45.100 -0.023 0.000 0.847 34 G HN 0.652 nan 8.290 nan 0.000 0.532 35 S N -0.155 115.528 115.700 -0.029 0.000 2.754 35 S HA 0.105 4.575 4.470 -0.001 0.000 0.223 35 S C 0.269 174.828 174.600 -0.068 0.000 0.951 35 S CA -0.074 58.107 58.200 -0.031 0.000 0.954 35 S CB -0.036 63.165 63.200 0.001 0.000 0.780 35 S HN 0.507 nan 8.310 nan 0.000 0.509 36 D N 3.353 123.702 120.400 -0.086 0.000 2.346 36 D HA 0.047 4.686 4.640 -0.001 0.000 0.260 36 D C 1.257 177.483 176.300 -0.123 0.000 1.252 36 D CA 0.202 54.145 54.000 -0.093 0.000 0.895 36 D CB 1.074 41.825 40.800 -0.081 0.000 1.097 36 D HN 0.302 nan 8.370 nan 0.000 0.489 37 T N 1.251 115.728 114.554 -0.129 0.000 3.139 37 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 37 T C 1.481 176.130 174.700 -0.086 0.000 1.164 37 T CA 0.777 62.796 62.100 -0.135 0.000 1.075 37 T CB 0.288 68.984 68.868 -0.287 0.000 0.904 37 T HN 0.334 nan 8.240 nan 0.000 0.540 38 K N 0.114 120.460 120.400 -0.089 0.000 2.262 38 K HA 0.254 4.574 4.320 -0.001 0.000 0.200 38 K C 2.108 178.646 176.600 -0.103 0.000 1.058 38 K CA 0.167 56.413 56.287 -0.068 0.000 0.974 38 K CB 0.138 32.613 32.500 -0.042 0.000 0.910 38 K HN 0.108 nan 8.250 nan 0.000 0.484 39 V N 2.197 122.034 119.914 -0.130 0.000 2.392 39 V HA -0.262 3.857 4.120 -0.001 0.000 0.249 39 V C 2.157 178.101 176.094 -0.250 0.000 1.059 39 V CA 1.552 63.758 62.300 -0.157 0.000 1.051 39 V CB -0.313 31.423 31.823 -0.145 0.000 0.658 39 V HN 0.315 nan 8.190 nan 0.000 0.455 40 L N -0.465 120.545 121.223 -0.355 0.000 2.046 40 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 40 L C 2.637 179.124 176.870 -0.638 0.000 1.077 40 L CA 1.952 56.398 54.840 -0.656 0.000 0.747 40 L CB -0.661 40.926 42.059 -0.787 0.000 0.896 40 L HN 0.362 nan 8.230 nan 0.000 0.432 41 S N -1.212 114.320 115.700 -0.280 0.000 2.442 41 S HA -0.157 4.312 4.470 -0.001 0.000 0.236 41 S C 1.879 176.425 174.600 -0.091 0.000 1.007 41 S CA 1.633 59.781 58.200 -0.087 0.000 0.965 41 S CB -0.126 63.110 63.200 0.060 0.000 0.773 41 S HN 0.406 nan 8.310 nan 0.000 0.504 42 T N 1.831 116.300 114.554 -0.142 0.000 2.942 42 T HA 0.173 4.523 4.350 -0.001 0.000 0.265 42 T C 1.589 176.233 174.700 -0.093 0.000 1.062 42 T CA 0.929 62.979 62.100 -0.083 0.000 1.139 42 T CB -0.153 68.670 68.868 -0.075 0.000 0.883 42 T HN 0.408 nan 8.240 nan 0.000 0.468 43 I N 0.430 120.860 120.570 -0.233 0.000 2.202 43 I HA -0.099 4.071 4.170 -0.001 0.000 0.242 43 I C 1.714 177.772 176.117 -0.098 0.000 1.091 43 I CA 1.241 62.429 61.300 -0.186 0.000 1.368 43 I CB -0.473 37.296 38.000 -0.385 0.000 1.058 43 I HN 0.157 nan 8.210 nan 0.000 0.410 44 F N 1.173 120.949 119.950 -0.290 0.000 2.529 44 F HA -0.163 4.364 4.527 0.000 0.000 0.297 44 F C 2.380 178.063 175.800 -0.196 0.000 1.114 44 F CA 1.130 58.830 58.000 -0.501 0.000 1.467 44 F CB -0.784 37.752 39.000 -0.774 0.000 1.096 44 F HN 0.250 nan 8.300 nan 0.000 0.586 45 E N -0.158 120.119 120.200 0.130 0.000 2.307 45 E HA -0.005 4.345 4.350 -0.001 0.000 0.195 45 E C 2.083 178.820 176.600 0.228 0.000 0.975 45 E CA 0.177 56.696 56.400 0.198 0.000 0.878 45 E CB 0.099 29.893 29.700 0.157 0.000 0.845 45 E HN 0.374 nan 8.360 nan 0.000 0.488 46 L N -0.020 121.325 121.223 0.204 0.000 2.044 46 L HA -0.041 4.298 4.340 -0.001 0.000 0.205 46 L C 2.116 179.093 176.870 0.179 0.000 1.075 46 L CA 0.931 55.869 54.840 0.164 0.000 0.747 46 L CB -0.380 41.743 42.059 0.106 0.000 0.903 46 L HN 0.186 nan 8.230 nan 0.000 0.435 47 F N -0.143 119.846 119.950 0.065 0.000 2.202 47 F HA -0.233 4.293 4.527 -0.001 0.000 0.301 47 F C 2.633 178.520 175.800 0.145 0.000 1.082 47 F CA 1.237 59.311 58.000 0.124 0.000 1.313 47 F CB -0.154 38.975 39.000 0.216 0.000 1.024 47 F HN 0.032 nan 8.300 nan 0.000 0.495 48 S N -0.456 115.424 115.700 0.301 0.000 2.348 48 S HA -0.132 4.338 4.470 -0.001 0.000 0.219 48 S C 1.937 176.537 174.600 0.001 0.000 1.033 48 S CA 0.647 58.953 58.200 0.178 0.000 0.974 48 S CB -0.339 62.971 63.200 0.183 0.000 0.868 48 S HN 0.263 nan 8.310 nan 0.000 0.459 49 R N 1.914 122.438 120.500 0.040 0.000 2.190 49 R HA -0.192 4.148 4.340 -0.001 0.000 0.255 49 R C -1.073 175.184 176.300 -0.072 0.000 1.143 49 R CA 2.371 58.457 56.100 -0.024 0.000 0.965 49 R CB -1.431 29.018 30.300 0.249 0.000 0.889 49 R HN 0.352 nan 8.270 nan 0.000 0.448 50 P HA -0.130 nan 4.420 nan 0.000 0.214 50 P C 1.442 178.717 177.300 -0.043 0.000 1.162 50 P CA 1.482 64.568 63.100 -0.023 0.000 0.879 50 P CB -0.191 31.497 31.700 -0.018 0.000 0.786 51 I N -0.556 119.999 120.570 -0.025 0.000 2.068 51 I HA -0.284 3.886 4.170 -0.001 0.000 0.238 51 I C 2.594 178.659 176.117 -0.087 0.000 1.046 51 I CA 1.756 63.039 61.300 -0.027 0.000 1.306 51 I CB -0.950 37.066 38.000 0.026 0.000 1.023 51 I HN -0.178 nan 8.210 nan 0.000 0.399 52 I N 0.622 121.091 120.570 -0.168 0.000 2.194 52 I HA -0.346 3.824 4.170 -0.001 0.000 0.246 52 I C 2.451 178.462 176.117 -0.177 0.000 1.093 52 I CA 1.416 62.575 61.300 -0.235 0.000 1.355 52 I CB -0.586 37.125 38.000 -0.482 0.000 1.046 52 I HN 0.365 nan 8.210 nan 0.000 0.413 53 N N 1.233 119.839 118.700 -0.157 0.000 2.058 53 N HA -0.231 4.509 4.740 -0.001 0.000 0.191 53 N C 1.869 177.354 175.510 -0.041 0.000 1.037 53 N CA 1.751 54.756 53.050 -0.075 0.000 0.848 53 N CB -0.210 38.255 38.487 -0.036 0.000 1.021 53 N HN 0.467 nan 8.380 nan 0.000 0.422 54 K N 0.679 121.057 120.400 -0.038 0.000 2.057 54 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 54 K C 1.799 178.395 176.600 -0.006 0.000 1.049 54 K CA 1.111 57.389 56.287 -0.015 0.000 0.931 54 K CB -0.149 32.344 32.500 -0.012 0.000 0.714 54 K HN 0.024 nan 8.250 nan 0.000 0.440 55 I N 1.439 121.987 120.570 -0.036 0.000 2.761 55 I HA -0.071 4.098 4.170 -0.001 0.000 0.261 55 I C 2.414 178.492 176.117 -0.064 0.000 1.198 55 I CA 0.967 62.242 61.300 -0.043 0.000 1.482 55 I CB -0.907 37.036 38.000 -0.095 0.000 1.100 55 I HN 0.382 nan 8.210 nan 0.000 0.445 56 A N 0.594 123.372 122.820 -0.070 0.000 1.843 56 A HA -0.195 4.124 4.320 -0.001 0.000 0.213 56 A C 2.296 179.928 177.584 0.080 0.000 1.202 56 A CA 1.288 53.285 52.037 -0.066 0.000 0.607 56 A CB -0.670 18.301 19.000 -0.049 0.000 0.847 56 A HN 0.438 nan 8.150 nan 0.000 0.445 57 E N 0.863 121.103 120.200 0.067 0.000 2.187 57 E HA -0.276 4.074 4.350 -0.001 0.000 0.199 57 E C 1.473 178.137 176.600 0.105 0.000 1.004 57 E CA 1.662 58.110 56.400 0.081 0.000 0.813 57 E CB -0.218 29.508 29.700 0.043 0.000 0.736 57 E HN 0.704 nan 8.360 nan 0.000 0.468 58 K N -0.786 119.689 120.400 0.125 0.000 2.589 58 K HA -0.024 4.296 4.320 -0.001 0.000 0.204 58 K C 0.374 177.074 176.600 0.167 0.000 1.029 58 K CA 0.445 56.809 56.287 0.127 0.000 1.177 58 K CB 0.126 32.691 32.500 0.109 0.000 0.902 58 K HN 0.227 nan 8.250 nan 0.000 0.501 59 H N -0.212 118.898 119.070 0.067 0.000 3.233 59 H HA 0.107 4.663 4.556 -0.000 0.000 0.252 59 H C -0.088 175.403 175.328 0.272 0.000 1.175 59 H CA -0.044 56.077 56.048 0.123 0.000 1.018 59 H CB 1.316 31.099 29.762 0.035 0.000 2.006 59 H HN 0.510 nan 8.280 nan 0.000 0.714 60 G N 1.664 110.620 108.800 0.260 0.000 2.370 60 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.293 60 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.293 60 G C -0.789 174.228 174.900 0.195 0.000 0.992 60 G CA 0.396 45.599 45.100 0.172 0.000 1.247 60 G HN 0.441 nan 8.290 nan 0.000 0.505 61 Y N -0.802 119.494 120.300 -0.007 0.000 2.386 61 Y HA 0.521 5.070 4.550 -0.001 0.000 0.334 61 Y C 0.791 176.598 175.900 -0.155 0.000 1.002 61 Y CA -1.180 56.873 58.100 -0.079 0.000 1.068 61 Y CB 1.515 39.948 38.460 -0.045 0.000 1.203 61 Y HN 0.274 nan 8.280 nan 0.000 0.443 62 I N 3.908 124.349 120.570 -0.215 0.000 2.519 62 I HA 0.227 4.396 4.170 -0.001 0.000 0.287 62 I C -0.648 175.307 176.117 -0.271 0.000 1.047 62 I CA -0.425 60.717 61.300 -0.265 0.000 1.381 62 I CB 0.873 38.636 38.000 -0.395 0.000 1.417 62 I HN 0.249 nan 8.210 nan 0.000 0.540 63 V N 6.919 126.776 119.914 -0.096 0.000 2.384 63 V HA 0.295 4.415 4.120 -0.001 0.000 0.287 63 V C -0.118 176.019 176.094 0.072 0.000 1.020 63 V CA -0.611 61.694 62.300 0.009 0.000 0.850 63 V CB 1.491 33.361 31.823 0.078 0.000 0.987 63 V HN 0.651 nan 8.190 nan 0.000 0.436 64 E N 3.913 124.192 120.200 0.130 0.000 2.202 64 E HA 0.578 4.928 4.350 -0.001 0.000 0.272 64 E C -0.888 175.810 176.600 0.164 0.000 0.951 64 E CA -0.602 55.908 56.400 0.184 0.000 0.813 64 E CB 2.644 32.538 29.700 0.323 0.000 1.151 64 E HN 0.639 nan 8.360 nan 0.000 0.398 65 E N 1.861 122.113 120.200 0.086 0.000 2.288 65 E HA 0.360 4.710 4.350 -0.001 0.000 0.268 65 E C -2.462 174.121 176.600 -0.028 0.000 0.885 65 E CA -2.163 54.215 56.400 -0.037 0.000 0.767 65 E CB 1.927 31.574 29.700 -0.088 0.000 1.220 65 E HN 0.207 nan 8.360 nan 0.000 0.427 66 P HA 0.069 nan 4.420 nan 0.000 0.271 66 P C -0.318 176.928 177.300 -0.091 0.000 1.220 66 P CA -0.115 62.945 63.100 -0.066 0.000 0.768 66 P CB 0.541 32.219 31.700 -0.036 0.000 0.848 67 K N 1.608 121.939 120.400 -0.116 0.000 2.442 67 K HA -0.071 4.249 4.320 -0.001 0.000 0.198 67 K C 0.803 177.331 176.600 -0.120 0.000 1.042 67 K CA 0.625 56.851 56.287 -0.103 0.000 0.958 67 K CB -0.133 32.310 32.500 -0.094 0.000 0.766 67 K HN 0.561 nan 8.250 nan 0.000 0.474 68 Q N 0.834 120.527 119.800 -0.177 0.000 2.331 68 Q HA 0.242 4.582 4.340 -0.001 0.000 0.272 68 Q C -1.192 174.785 176.000 -0.040 0.000 1.062 68 Q CA -0.823 54.894 55.803 -0.142 0.000 0.806 68 Q CB 1.370 29.972 28.738 -0.227 0.000 1.312 68 Q HN -0.005 nan 8.270 nan 0.000 0.431 69 Q N 1.442 121.255 119.800 0.021 0.000 2.428 69 Q HA 0.026 4.366 4.340 -0.001 0.000 0.276 69 Q C -0.356 175.746 176.000 0.171 0.000 1.059 69 Q CA 0.564 56.405 55.803 0.064 0.000 0.923 69 Q CB 0.283 29.044 28.738 0.039 0.000 1.283 69 Q HN 0.764 nan 8.270 nan 0.000 0.447 70 N N 1.102 119.888 118.700 0.143 0.000 2.862 70 N HA -0.165 4.575 4.740 -0.001 0.000 0.248 70 N C -1.456 174.131 175.510 0.128 0.000 1.116 70 N CA 0.785 53.914 53.050 0.132 0.000 0.727 70 N CB -1.386 37.152 38.487 0.085 0.000 1.083 70 N HN 0.555 nan 8.380 nan 0.000 0.555 71 H N -0.638 118.465 119.070 0.056 0.000 2.717 71 H HA 0.234 4.789 4.556 -0.001 0.000 0.366 71 H C -0.911 174.475 175.328 0.097 0.000 1.132 71 H CA -0.523 55.575 56.048 0.084 0.000 1.180 71 H CB 1.811 31.598 29.762 0.042 0.000 1.678 71 H HN 0.117 nan 8.280 nan 0.000 0.537 72 Y N 4.878 125.191 120.300 0.022 0.000 2.310 72 Y HA 0.324 4.873 4.550 -0.001 0.000 0.326 72 Y C -2.765 173.054 175.900 -0.135 0.000 1.151 72 Y CA -1.888 56.156 58.100 -0.093 0.000 1.195 72 Y CB 1.250 39.580 38.460 -0.217 0.000 1.210 72 Y HN 0.432 nan 8.280 nan 0.000 0.483 73 P HA 0.302 nan 4.420 nan 0.000 0.310 73 P C -0.606 176.493 177.300 -0.335 0.000 1.278 73 P CA -0.343 62.285 63.100 -0.787 0.000 0.892 73 P CB 1.845 32.604 31.700 -1.569 0.000 1.352 74 D N -0.694 119.530 120.400 -0.293 0.000 2.133 74 D HA -0.094 4.546 4.640 -0.001 0.000 0.195 74 D C 0.072 175.958 176.300 -0.689 0.000 0.997 74 D CA 2.050 55.803 54.000 -0.413 0.000 0.840 74 D CB -0.520 40.107 40.800 -0.288 0.000 0.947 74 D HN 0.335 nan 8.370 nan 0.000 0.452 75 F N -0.899 119.034 119.950 -0.029 0.000 2.573 75 F HA 0.333 4.860 4.527 0.000 0.000 0.316 75 F C 0.087 175.925 175.800 0.065 0.000 1.148 75 F CA -0.902 57.117 58.000 0.031 0.000 0.940 75 F CB 2.195 41.218 39.000 0.039 0.000 1.214 75 F HN -0.492 nan 8.300 nan 0.000 0.448 76 T N 4.344 119.074 114.554 0.294 0.000 2.767 76 T HA 0.683 5.033 4.350 -0.001 0.000 0.284 76 T C -0.850 173.984 174.700 0.222 0.000 0.973 76 T CA -0.285 62.011 62.100 0.326 0.000 0.996 76 T CB 0.549 69.681 68.868 0.439 0.000 0.927 76 T HN 0.287 nan 8.240 nan 0.000 0.456 77 L N 5.286 126.619 121.223 0.184 0.000 2.365 77 L HA 0.737 5.077 4.340 -0.001 0.000 0.273 77 L C -0.920 176.106 176.870 0.260 0.000 1.000 77 L CA -0.610 54.330 54.840 0.167 0.000 0.819 77 L CB 1.454 43.616 42.059 0.171 0.000 1.284 77 L HN 0.786 nan 8.230 nan 0.000 0.418 78 Y N -0.203 120.156 120.300 0.098 0.000 2.741 78 Y HA 0.530 5.079 4.550 -0.001 0.000 0.339 78 Y C -1.435 174.090 175.900 -0.625 0.000 1.226 78 Y CA -1.506 56.405 58.100 -0.314 0.000 1.072 78 Y CB 1.163 39.427 38.460 -0.326 0.000 1.331 78 Y HN 0.291 nan 8.280 nan 0.000 0.453 79 K N 3.023 123.117 120.400 -0.510 0.000 2.292 79 K HA 0.295 4.614 4.320 -0.001 0.000 0.270 79 K C -2.163 174.401 176.600 -0.060 0.000 1.062 79 K CA -2.016 54.022 56.287 -0.416 0.000 0.916 79 K CB 1.328 33.559 32.500 -0.448 0.000 1.166 79 K HN 0.393 nan 8.250 nan 0.000 0.458 80 P HA -0.314 nan 4.420 nan 0.000 0.222 80 P C 0.893 178.206 177.300 0.022 0.000 1.154 80 P CA 1.508 64.666 63.100 0.098 0.000 0.874 80 P CB 0.281 32.003 31.700 0.036 0.000 0.787 81 S N -0.365 115.319 115.700 -0.025 0.000 2.359 81 S HA -0.139 4.331 4.470 -0.001 0.000 0.224 81 S C 0.903 175.469 174.600 -0.057 0.000 1.035 81 S CA 1.103 59.280 58.200 -0.039 0.000 1.018 81 S CB -0.566 62.608 63.200 -0.044 0.000 0.876 81 S HN 0.452 nan 8.310 nan 0.000 0.448 82 E N 0.841 120.993 120.200 -0.081 0.000 2.155 82 E HA 0.278 4.627 4.350 -0.001 0.000 0.264 82 E C -2.641 173.850 176.600 -0.182 0.000 0.886 82 E CA -2.020 54.313 56.400 -0.112 0.000 0.752 82 E CB 1.844 31.484 29.700 -0.100 0.000 1.133 82 E HN 0.180 nan 8.360 nan 0.000 0.414 83 P HA 0.073 nan 4.420 nan 0.000 0.244 83 P C 0.292 177.366 177.300 -0.376 0.000 1.191 83 P CA 0.146 63.002 63.100 -0.407 0.000 0.829 83 P CB 0.375 31.853 31.700 -0.371 0.000 1.008 84 N N 0.524 119.081 118.700 -0.239 0.000 2.375 84 N HA 0.072 4.812 4.740 -0.001 0.000 0.220 84 N C 0.044 175.435 175.510 -0.198 0.000 1.170 84 N CA 0.178 53.105 53.050 -0.206 0.000 0.833 84 N CB 0.054 38.466 38.487 -0.126 0.000 1.069 84 N HN 0.116 nan 8.380 nan 0.000 0.479 85 K N 1.068 121.327 120.400 -0.236 0.000 3.146 85 K HA 0.217 4.536 4.320 -0.001 0.000 0.168 85 K C -0.816 175.660 176.600 -0.206 0.000 1.075 85 K CA -0.237 55.942 56.287 -0.181 0.000 0.843 85 K CB 0.732 33.167 32.500 -0.108 0.000 1.002 85 K HN -0.038 nan 8.250 nan 0.000 0.597 86 K N 1.094 121.292 120.400 -0.337 0.000 2.098 86 K HA 0.457 4.776 4.320 -0.001 0.000 0.261 86 K C -0.121 176.339 176.600 -0.234 0.000 0.987 86 K CA -0.550 55.520 56.287 -0.361 0.000 0.916 86 K CB 1.472 33.445 32.500 -0.879 0.000 1.039 86 K HN 0.183 nan 8.250 nan 0.000 0.455 87 I N 1.689 122.179 120.570 -0.134 0.000 2.382 87 I HA 0.242 4.412 4.170 -0.001 0.000 0.285 87 I C -0.425 175.628 176.117 -0.107 0.000 1.007 87 I CA -0.773 60.340 61.300 -0.313 0.000 1.142 87 I CB 1.753 39.409 38.000 -0.574 0.000 1.289 87 I HN 0.553 nan 8.210 nan 0.000 0.453 88 A N 8.133 130.942 122.820 -0.019 0.000 2.252 88 A HA 0.770 5.090 4.320 -0.001 0.000 0.309 88 A C -0.415 177.158 177.584 -0.017 0.000 1.285 88 A CA -0.302 51.796 52.037 0.101 0.000 0.900 88 A CB 0.189 19.290 19.000 0.170 0.000 1.157 88 A HN 0.707 nan 8.150 nan 0.000 0.536 89 I N 2.105 122.712 120.570 0.063 0.000 2.377 89 I HA 0.342 4.512 4.170 -0.001 0.000 0.293 89 I C -0.810 175.383 176.117 0.127 0.000 0.987 89 I CA -0.442 60.962 61.300 0.174 0.000 1.185 89 I CB 1.996 40.158 38.000 0.271 0.000 1.341 89 I HN 0.464 nan 8.210 nan 0.000 0.455 90 D N 6.292 126.752 120.400 0.101 0.000 2.593 90 D HA 0.433 5.073 4.640 -0.001 0.000 0.251 90 D C -0.564 175.797 176.300 0.103 0.000 1.140 90 D CA -0.316 53.718 54.000 0.056 0.000 0.855 90 D CB 1.802 42.625 40.800 0.038 0.000 1.267 90 D HN 0.169 nan 8.370 nan 0.000 0.532 91 I N 3.143 123.798 120.570 0.143 0.000 2.371 91 I HA 0.233 4.402 4.170 -0.001 0.000 0.290 91 I C 0.365 176.549 176.117 0.113 0.000 1.028 91 I CA -0.420 60.964 61.300 0.140 0.000 1.345 91 I CB 0.439 38.581 38.000 0.238 0.000 1.407 91 I HN 0.001 nan 8.210 nan 0.000 0.501 92 K N 4.455 124.885 120.400 0.051 0.000 2.259 92 K HA 0.646 4.965 4.320 -0.001 0.000 0.252 92 K C -0.399 176.327 176.600 0.210 0.000 0.936 92 K CA -0.656 55.696 56.287 0.108 0.000 0.810 92 K CB 2.469 34.973 32.500 0.008 0.000 1.143 92 K HN 0.484 nan 8.250 nan 0.000 0.427 93 T N 0.284 115.058 114.554 0.367 0.000 2.900 93 T HA 0.614 4.964 4.350 -0.001 0.000 0.295 93 T C -0.955 174.010 174.700 0.443 0.000 1.044 93 T CA -0.433 61.932 62.100 0.442 0.000 0.995 93 T CB 1.975 71.123 68.868 0.467 0.000 1.072 93 T HN 0.586 nan 8.240 nan 0.000 0.473 94 T N 1.621 116.415 114.554 0.400 0.000 2.802 94 T HA 0.677 5.027 4.350 -0.001 0.000 0.311 94 T C -2.104 172.646 174.700 0.082 0.000 1.405 94 T CA -0.650 61.531 62.100 0.134 0.000 1.016 94 T CB 1.036 69.652 68.868 -0.420 0.000 1.352 94 T HN 0.579 nan 8.240 nan 0.000 0.498 95 Y N -0.450 119.648 120.300 -0.336 0.000 2.605 95 Y HA 0.851 5.401 4.550 0.000 0.000 0.343 95 Y C -0.407 175.283 175.900 -0.350 0.000 1.036 95 Y CA -1.019 56.707 58.100 -0.623 0.000 1.065 95 Y CB 1.104 38.931 38.460 -1.054 0.000 1.288 95 Y HN 0.728 nan 8.280 nan 0.000 0.481 96 T N -1.405 112.958 114.554 -0.319 0.000 2.887 96 T HA 0.387 4.736 4.350 -0.001 0.000 0.288 96 T C -0.198 174.460 174.700 -0.071 0.000 1.021 96 T CA -0.910 61.039 62.100 -0.253 0.000 1.000 96 T CB 1.973 70.753 68.868 -0.147 0.000 1.034 96 T HN 0.849 nan 8.240 nan 0.000 0.467 97 N N 0.320 118.983 118.700 -0.062 0.000 2.336 97 N HA 0.074 4.814 4.740 -0.001 0.000 0.177 97 N C 0.599 176.120 175.510 0.019 0.000 1.018 97 N CA 0.616 53.680 53.050 0.023 0.000 0.878 97 N CB 0.336 38.839 38.487 0.026 0.000 0.997 97 N HN 0.567 nan 8.380 nan 0.000 0.433 98 K N 0.362 120.760 120.400 -0.004 0.000 2.401 98 K HA 0.213 4.532 4.320 -0.001 0.000 0.255 98 K C -0.658 175.946 176.600 0.007 0.000 1.062 98 K CA -0.610 55.682 56.287 0.008 0.000 0.999 98 K CB 1.333 33.839 32.500 0.009 0.000 1.415 98 K HN -0.188 nan 8.250 nan 0.000 0.576 99 E N 0.845 121.056 120.200 0.017 0.000 2.212 99 E HA 0.146 4.496 4.350 -0.001 0.000 0.268 99 E C -1.136 175.489 176.600 0.041 0.000 0.902 99 E CA -0.391 56.022 56.400 0.022 0.000 0.779 99 E CB 1.175 30.888 29.700 0.021 0.000 1.172 99 E HN 0.654 nan 8.360 nan 0.000 0.409 100 N N 2.191 120.925 118.700 0.057 0.000 2.738 100 N HA -0.194 4.545 4.740 -0.001 0.000 0.249 100 N C -1.222 174.404 175.510 0.194 0.000 1.047 100 N CA 1.307 54.434 53.050 0.128 0.000 0.707 100 N CB -0.742 37.803 38.487 0.097 0.000 0.937 100 N HN 0.638 nan 8.380 nan 0.000 0.545 101 E N 0.043 120.287 120.200 0.075 0.000 2.504 101 E HA 0.317 4.666 4.350 -0.001 0.000 0.253 101 E C -0.010 176.434 176.600 -0.260 0.000 1.151 101 E CA -0.834 55.543 56.400 -0.037 0.000 0.972 101 E CB 0.604 30.254 29.700 -0.082 0.000 1.247 101 E HN 0.373 nan 8.360 nan 0.000 0.519 102 K N 1.532 121.660 120.400 -0.453 0.000 2.201 102 K HA 0.401 4.721 4.320 -0.001 0.000 0.278 102 K C 0.078 176.360 176.600 -0.528 0.000 1.027 102 K CA -0.339 55.544 56.287 -0.673 0.000 0.909 102 K CB 0.632 32.648 32.500 -0.807 0.000 1.062 102 K HN 0.416 nan 8.250 nan 0.000 0.465 103 I N -0.877 119.471 120.570 -0.371 0.000 3.204 103 I HA 0.525 4.695 4.170 -0.001 0.000 0.313 103 I C -0.697 175.299 176.117 -0.202 0.000 1.082 103 I CA -1.154 59.951 61.300 -0.326 0.000 1.033 103 I CB 1.460 39.244 38.000 -0.360 0.000 1.304 103 I HN 0.821 nan 8.210 nan 0.000 0.536 104 K N 1.072 121.312 120.400 -0.267 0.000 2.592 104 K HA 0.421 4.741 4.320 -0.001 0.000 0.259 104 K C -2.303 174.167 176.600 -0.216 0.000 0.937 104 K CA -0.667 55.652 56.287 0.053 0.000 0.874 104 K CB 1.106 33.834 32.500 0.380 0.000 1.339 104 K HN 0.642 nan 8.250 nan 0.000 0.425 105 F N 0.332 120.372 119.950 0.150 0.000 2.629 105 F HA 0.586 5.112 4.527 -0.001 0.000 0.386 105 F C 0.479 176.348 175.800 0.116 0.000 1.135 105 F CA -1.169 56.899 58.000 0.113 0.000 1.116 105 F CB 2.094 41.157 39.000 0.106 0.000 1.426 105 F HN 0.482 nan 8.300 nan 0.000 0.501 106 T N 1.566 116.315 114.554 0.325 0.000 2.809 106 T HA 0.538 4.887 4.350 -0.001 0.000 0.284 106 T C -0.537 174.271 174.700 0.180 0.000 0.992 106 T CA -0.535 61.681 62.100 0.193 0.000 0.957 106 T CB 0.301 69.252 68.868 0.138 0.000 0.942 106 T HN 0.523 nan 8.240 nan 0.000 0.439 107 L N 4.156 125.452 121.223 0.121 0.000 3.154 107 L HA 0.685 5.025 4.340 -0.001 0.000 0.266 107 L C 0.971 177.895 176.870 0.090 0.000 1.300 107 L CA -0.831 54.081 54.840 0.119 0.000 1.028 107 L CB -0.337 41.796 42.059 0.123 0.000 1.412 107 L HN 0.887 nan 8.230 nan 0.000 0.564 108 G N -0.444 108.390 108.800 0.057 0.000 2.384 108 G HA2 0.149 4.108 3.960 -0.001 0.000 0.668 108 G HA3 0.149 4.108 3.960 -0.001 0.000 0.668 108 G C -0.575 174.253 174.900 -0.121 0.000 1.280 108 G CA -0.569 44.539 45.100 0.014 0.000 0.992 108 G HN 0.355 nan 8.290 nan 0.000 0.512 109 G N -1.267 107.393 108.800 -0.235 0.000 2.356 109 G HA2 0.674 4.634 3.960 -0.001 0.000 0.322 109 G HA3 0.674 4.634 3.960 -0.001 0.000 0.322 109 G C 0.268 174.906 174.900 -0.436 0.000 1.125 109 G CA 0.255 45.133 45.100 -0.370 0.000 0.885 109 G HN 1.622 nan 8.290 nan 0.000 0.467 110 Y N 0.037 120.152 120.300 -0.308 0.000 2.495 110 Y HA 0.300 4.851 4.550 0.000 0.000 0.293 110 Y C 1.431 177.207 175.900 -0.207 0.000 1.186 110 Y CA 0.111 58.059 58.100 -0.255 0.000 1.266 110 Y CB 0.133 38.558 38.460 -0.059 0.000 1.101 110 Y HN 0.428 nan 8.280 nan 0.000 0.517 111 T N -5.394 108.946 114.554 -0.356 0.000 2.986 111 T HA 0.263 4.613 4.350 -0.001 0.000 0.264 111 T C 0.999 175.490 174.700 -0.347 0.000 0.964 111 T CA 0.206 62.143 62.100 -0.272 0.000 0.895 111 T CB -0.230 68.481 68.868 -0.261 0.000 1.163 111 T HN 0.175 nan 8.240 nan 0.000 0.517 112 S N 1.840 117.207 115.700 -0.555 0.000 2.074 112 S HA 0.299 4.769 4.470 -0.001 0.000 0.169 112 S C 1.324 175.583 174.600 -0.568 0.000 1.394 112 S CA 0.629 58.479 58.200 -0.582 0.000 1.971 112 S CB -0.531 62.204 63.200 -0.776 0.000 0.449 112 S HN 0.527 nan 8.310 nan 0.000 0.364 113 F N 0.981 120.749 119.950 -0.302 0.000 2.154 113 F HA -0.039 4.488 4.527 -0.001 0.000 0.301 113 F C 2.123 177.552 175.800 -0.618 0.000 1.087 113 F CA 0.774 58.558 58.000 -0.360 0.000 1.274 113 F CB -1.086 37.703 39.000 -0.350 0.000 1.009 113 F HN 0.188 nan 8.300 nan 0.000 0.485 114 I N 0.162 120.153 120.570 -0.964 0.000 2.381 114 I HA -0.307 3.863 4.170 -0.001 0.000 0.255 114 I C 2.490 178.358 176.117 -0.414 0.000 1.140 114 I CA 1.604 62.408 61.300 -0.828 0.000 1.404 114 I CB -0.260 37.332 38.000 -0.681 0.000 1.075 114 I HN 0.280 nan 8.210 nan 0.000 0.433 115 R N 0.043 120.353 120.500 -0.318 0.000 2.119 115 R HA 0.035 4.375 4.340 -0.001 0.000 0.202 115 R C 1.569 177.820 176.300 -0.082 0.000 1.114 115 R CA 1.087 57.099 56.100 -0.147 0.000 1.089 115 R CB -0.266 29.969 30.300 -0.108 0.000 1.000 115 R HN 0.405 nan 8.270 nan 0.000 0.487 116 N N -0.057 118.590 118.700 -0.088 0.000 2.280 116 N HA 0.027 4.767 4.740 -0.001 0.000 0.192 116 N C 0.290 175.826 175.510 0.042 0.000 1.109 116 N CA 0.365 53.406 53.050 -0.016 0.000 0.855 116 N CB 0.324 38.800 38.487 -0.018 0.000 0.974 116 N HN 0.109 nan 8.380 nan 0.000 0.482 117 N N -1.950 116.787 118.700 0.062 0.000 2.887 117 N HA -0.293 4.446 4.740 -0.001 0.000 0.219 117 N C 0.738 176.380 175.510 0.221 0.000 0.855 117 N CA 2.497 55.660 53.050 0.188 0.000 1.164 117 N CB -1.543 37.065 38.487 0.201 0.000 0.969 117 N HN 0.631 nan 8.380 nan 0.000 0.610 118 T N -3.772 110.874 114.554 0.153 0.000 2.964 118 T HA 0.177 4.527 4.350 -0.001 0.000 0.249 118 T C 0.467 175.255 174.700 0.147 0.000 1.000 118 T CA 0.058 62.252 62.100 0.156 0.000 0.992 118 T CB 0.147 69.084 68.868 0.115 0.000 1.087 118 T HN 0.283 nan 8.240 nan 0.000 0.489 119 K N 2.007 122.467 120.400 0.099 0.000 2.453 119 K HA 0.025 4.345 4.320 -0.001 0.000 0.280 119 K C -0.104 176.570 176.600 0.124 0.000 1.045 119 K CA 0.741 57.064 56.287 0.060 0.000 1.059 119 K CB -0.200 32.284 32.500 -0.026 0.000 0.901 119 K HN 0.462 nan 8.250 nan 0.000 0.475 120 N N 1.249 119.975 118.700 0.044 0.000 2.900 120 N HA -0.270 4.470 4.740 -0.001 0.000 0.240 120 N C -0.291 175.270 175.510 0.085 0.000 0.953 120 N CA 1.156 54.150 53.050 -0.092 0.000 0.950 120 N CB -1.167 37.236 38.487 -0.140 0.000 1.102 120 N HN 0.558 nan 8.380 nan 0.000 0.593 121 I N -0.249 120.430 120.570 0.183 0.000 2.488 121 I HA 0.215 4.385 4.170 -0.001 0.000 0.299 121 I C 1.490 177.717 176.117 0.183 0.000 0.984 121 I CA -0.702 60.610 61.300 0.019 0.000 1.250 121 I CB 1.116 38.955 38.000 -0.267 0.000 1.389 121 I HN -0.145 nan 8.210 nan 0.000 0.488 122 V N 6.409 126.444 119.914 0.201 0.000 2.295 122 V HA -0.191 3.929 4.120 -0.001 0.000 0.246 122 V C 0.026 176.146 176.094 0.042 0.000 1.049 122 V CA 1.495 63.884 62.300 0.149 0.000 1.024 122 V CB -0.803 31.144 31.823 0.206 0.000 0.648 122 V HN 0.604 nan 8.190 nan 0.000 0.447 123 Y N -1.400 119.100 120.300 0.333 0.000 2.499 123 Y HA 0.486 5.036 4.550 -0.000 0.000 0.347 123 Y C -2.450 173.686 175.900 0.392 0.000 0.987 123 Y CA -3.151 55.142 58.100 0.321 0.000 1.044 123 Y CB 1.433 40.040 38.460 0.244 0.000 1.245 123 Y HN -0.030 nan 8.280 nan 0.000 0.461 124 P HA -0.064 nan 4.420 nan 0.000 0.258 124 P C 0.826 178.402 177.300 0.461 0.000 1.187 124 P CA 0.595 63.907 63.100 0.353 0.000 0.767 124 P CB -0.071 31.770 31.700 0.236 0.000 0.770 125 F N 4.580 124.695 119.950 0.275 0.000 2.127 125 F HA -0.368 4.159 4.527 -0.000 0.000 0.299 125 F C 1.864 177.859 175.800 0.325 0.000 1.068 125 F CA 2.198 60.358 58.000 0.268 0.000 1.263 125 F CB -0.058 39.053 39.000 0.186 0.000 1.016 125 F HN 0.387 nan 8.300 nan 0.000 0.491 126 D N -0.467 120.085 120.400 0.254 0.000 2.310 126 D HA -0.221 4.419 4.640 -0.001 0.000 0.212 126 D C 1.268 177.585 176.300 0.028 0.000 0.965 126 D CA 1.110 55.168 54.000 0.097 0.000 0.879 126 D CB -0.634 40.242 40.800 0.127 0.000 0.921 126 D HN 0.536 nan 8.370 nan 0.000 0.510 127 Q N -0.619 119.216 119.800 0.059 0.000 2.360 127 Q HA 0.069 4.409 4.340 -0.001 0.000 0.202 127 Q C -0.454 175.402 176.000 -0.241 0.000 0.915 127 Q CA 0.039 55.777 55.803 -0.107 0.000 0.943 127 Q CB 0.143 28.768 28.738 -0.188 0.000 1.064 127 Q HN 0.399 nan 8.270 nan 0.000 0.511 128 Y N 0.895 121.107 120.300 -0.147 0.000 2.342 128 Y HA 0.171 4.721 4.550 -0.000 0.000 0.338 128 Y C 1.316 177.032 175.900 -0.306 0.000 0.965 128 Y CA -0.809 57.168 58.100 -0.204 0.000 1.159 128 Y CB 0.769 39.196 38.460 -0.054 0.000 1.157 128 Y HN 0.058 nan 8.280 nan 0.000 0.486 129 I N -0.002 120.456 120.570 -0.186 0.000 2.716 129 I HA 0.329 4.499 4.170 -0.001 0.000 0.259 129 I C 0.710 176.686 176.117 -0.235 0.000 1.172 129 I CA 0.484 61.683 61.300 -0.169 0.000 1.478 129 I CB 0.133 38.068 38.000 -0.108 0.000 1.104 129 I HN 0.443 nan 8.210 nan 0.000 0.439 130 A N 0.647 123.205 122.820 -0.436 0.000 2.539 130 A HA 0.702 5.022 4.320 -0.001 0.000 0.296 130 A C -1.232 175.851 177.584 -0.835 0.000 1.073 130 A CA -0.482 51.260 52.037 -0.490 0.000 0.700 130 A CB 1.001 19.785 19.000 -0.360 0.000 1.296 130 A HN 0.375 nan 8.150 nan 0.000 0.405 131 H N 1.188 120.247 119.070 -0.019 0.000 2.854 131 H HA 0.223 4.779 4.556 -0.000 0.000 0.275 131 H C -1.342 174.118 175.328 0.219 0.000 1.198 131 H CA -0.477 55.630 56.048 0.099 0.000 1.489 131 H CB 0.302 30.239 29.762 0.293 0.000 1.519 131 H HN 0.647 nan 8.280 nan 0.000 0.503 132 W N 2.828 124.231 121.300 0.172 0.000 2.237 132 W HA 0.331 4.990 4.660 -0.001 0.000 0.335 132 W C 0.211 176.763 176.519 0.056 0.000 1.230 132 W CA -0.713 56.679 57.345 0.078 0.000 1.253 132 W CB 0.745 30.214 29.460 0.016 0.000 1.129 132 W HN 0.308 nan 8.180 nan 0.000 0.590 133 I N 4.348 125.065 120.570 0.245 0.000 2.439 133 I HA 0.259 4.429 4.170 -0.001 0.000 0.283 133 I C -0.393 175.630 176.117 -0.157 0.000 1.023 133 I CA -1.216 60.120 61.300 0.059 0.000 1.100 133 I CB 0.875 38.903 38.000 0.047 0.000 1.238 133 I HN 0.195 nan 8.210 nan 0.000 0.445 134 I N 5.371 125.795 120.570 -0.243 0.000 2.301 134 I HA 0.380 4.550 4.170 -0.001 0.000 0.292 134 I C 0.861 176.505 176.117 -0.789 0.000 1.046 134 I CA 0.023 61.018 61.300 -0.510 0.000 1.282 134 I CB 1.411 39.216 38.000 -0.324 0.000 1.409 134 I HN 0.644 nan 8.210 nan 0.000 0.484 135 G N 5.504 113.381 108.800 -1.539 0.000 2.400 135 G HA2 0.583 4.543 3.960 -0.001 0.000 0.333 135 G HA3 0.583 4.543 3.960 -0.001 0.000 0.333 135 G C -1.608 172.609 174.900 -1.137 0.000 1.143 135 G CA -0.247 43.931 45.100 -1.535 0.000 0.914 135 G HN 0.393 nan 8.290 nan 0.000 0.480 136 Y N 0.370 120.399 120.300 -0.452 0.000 2.346 136 Y HA 0.460 5.010 4.550 -0.000 0.000 0.332 136 Y C -0.061 175.766 175.900 -0.122 0.000 0.985 136 Y CA -0.627 57.194 58.100 -0.465 0.000 1.112 136 Y CB 2.643 40.513 38.460 -0.983 0.000 1.170 136 Y HN 0.391 nan 8.280 nan 0.000 0.447 137 V N 4.724 124.700 119.914 0.103 0.000 2.581 137 V HA 0.550 4.669 4.120 -0.001 0.000 0.303 137 V C -0.993 175.245 176.094 0.240 0.000 1.041 137 V CA -1.076 61.329 62.300 0.174 0.000 0.907 137 V CB 1.388 33.292 31.823 0.136 0.000 0.994 137 V HN 0.654 nan 8.190 nan 0.000 0.442 138 Y N 0.383 120.768 120.300 0.141 0.000 2.588 138 Y HA 0.793 5.342 4.550 -0.001 0.000 0.343 138 Y C -0.517 175.511 175.900 0.214 0.000 1.065 138 Y CA -1.208 57.031 58.100 0.231 0.000 1.038 138 Y CB 1.600 40.367 38.460 0.511 0.000 1.297 138 Y HN 0.405 nan 8.280 nan 0.000 0.467 139 T N 4.453 119.158 114.554 0.252 0.000 2.756 139 T HA 0.367 4.717 4.350 -0.001 0.000 0.290 139 T C 0.247 175.070 174.700 0.205 0.000 0.985 139 T CA -0.772 61.399 62.100 0.118 0.000 0.955 139 T CB 0.431 69.353 68.868 0.091 0.000 0.930 139 T HN 0.530 nan 8.240 nan 0.000 0.451 151 Y N 1.243 121.486 120.300 -0.094 0.000 2.609 151 Y HA 0.588 5.137 4.550 -0.001 0.000 0.336 151 Y C -0.086 175.805 175.900 -0.016 0.000 1.129 151 Y CA -1.344 56.733 58.100 -0.039 0.000 1.040 151 Y CB 1.608 40.060 38.460 -0.014 0.000 1.310 151 Y HN 0.720 nan 8.280 nan 0.000 0.460 152 N N 0.620 119.423 118.700 0.171 0.000 2.384 152 N HA 0.174 4.913 4.740 -0.001 0.000 0.301 152 N C 0.220 175.785 175.510 0.092 0.000 1.133 152 N CA -0.659 52.449 53.050 0.098 0.000 0.853 152 N CB 1.430 39.949 38.487 0.053 0.000 1.241 152 N HN 0.718 nan 8.380 nan 0.000 0.502 153 I N 1.886 122.493 120.570 0.062 0.000 2.367 153 I HA -0.323 3.847 4.170 -0.001 0.000 0.256 153 I C 1.041 177.181 176.117 0.040 0.000 1.132 153 I CA 1.440 62.766 61.300 0.043 0.000 1.397 153 I CB -1.080 36.938 38.000 0.029 0.000 1.074 153 I HN 0.675 nan 8.210 nan 0.000 0.435 154 N N 0.153 118.881 118.700 0.046 0.000 2.173 154 N HA -0.103 4.637 4.740 -0.001 0.000 0.184 154 N C 1.259 176.801 175.510 0.054 0.000 1.025 154 N CA 1.149 54.224 53.050 0.041 0.000 0.852 154 N CB -0.249 38.258 38.487 0.033 0.000 0.998 154 N HN 0.453 nan 8.380 nan 0.000 0.427 155 E N 1.187 121.441 120.200 0.090 0.000 2.515 155 E HA -0.070 4.279 4.350 -0.001 0.000 0.201 155 E C 1.330 177.982 176.600 0.086 0.000 1.071 155 E CA 0.113 56.594 56.400 0.134 0.000 0.880 155 E CB -0.219 29.641 29.700 0.267 0.000 0.828 155 E HN 0.449 nan 8.360 nan 0.000 0.540 156 L N 1.175 122.416 121.223 0.030 0.000 2.151 156 L HA -0.252 4.088 4.340 -0.001 0.000 0.215 156 L C 2.010 178.860 176.870 -0.034 0.000 1.084 156 L CA 0.940 55.764 54.840 -0.026 0.000 0.764 156 L CB -0.448 41.605 42.059 -0.011 0.000 0.891 156 L HN 0.189 nan 8.230 nan 0.000 0.435 157 N N -0.283 118.417 118.700 -0.000 0.000 2.461 157 N HA -0.074 4.666 4.740 -0.001 0.000 0.188 157 N C 1.191 176.707 175.510 0.010 0.000 1.134 157 N CA 0.597 53.648 53.050 0.001 0.000 0.878 157 N CB 0.263 38.756 38.487 0.010 0.000 0.972 157 N HN 0.500 nan 8.380 nan 0.000 0.456 158 E N -0.543 119.672 120.200 0.025 0.000 2.473 158 E HA 0.198 4.547 4.350 -0.001 0.000 0.204 158 E C 0.043 176.660 176.600 0.028 0.000 0.994 158 E CA -0.148 56.303 56.400 0.086 0.000 0.945 158 E CB 0.907 30.727 29.700 0.201 0.000 0.990 158 E HN 0.244 nan 8.360 nan 0.000 0.493 159 I N 4.953 125.392 120.570 -0.220 0.000 2.483 159 I HA 0.050 4.219 4.170 -0.001 0.000 0.291 159 I C -2.032 174.000 176.117 -0.142 0.000 1.112 159 I CA -1.763 59.286 61.300 -0.418 0.000 1.350 159 I CB 0.103 37.747 38.000 -0.595 0.000 1.419 159 I HN -0.167 nan 8.210 nan 0.000 0.523 160 P HA 0.092 nan 4.420 nan 0.000 0.266 160 P C -0.590 176.711 177.300 0.002 0.000 1.215 160 P CA -0.114 62.986 63.100 0.001 0.000 0.763 160 P CB 0.495 32.219 31.700 0.041 0.000 0.806 161 K N 4.516 124.922 120.400 0.011 0.000 2.230 161 K HA 0.159 4.479 4.320 -0.001 0.000 0.253 161 K C -1.303 175.371 176.600 0.124 0.000 1.008 161 K CA -1.113 55.207 56.287 0.055 0.000 0.910 161 K CB 0.031 32.535 32.500 0.007 0.000 0.994 161 K HN 0.395 nan 8.250 nan 0.000 0.495 162 P HA 0.082 nan 4.420 nan 0.000 0.266 162 P C -1.461 176.110 177.300 0.452 0.000 1.381 162 P CA 0.075 63.325 63.100 0.252 0.000 0.940 162 P CB -0.049 31.707 31.700 0.094 0.000 1.435 163 Y N -1.877 118.462 120.300 0.065 0.000 2.721 163 Y HA 0.492 5.042 4.550 0.001 0.000 0.357 163 Y C -1.786 174.197 175.900 0.138 0.000 1.183 163 Y CA -1.560 56.642 58.100 0.170 0.000 1.231 163 Y CB 0.579 39.212 38.460 0.289 0.000 1.390 163 Y HN -0.179 nan 8.280 nan 0.000 0.488 164 K N 1.187 121.587 120.400 -0.001 0.000 2.480 164 K HA 0.732 5.052 4.320 -0.001 0.000 0.258 164 K C 0.021 176.599 176.600 -0.037 0.000 0.990 164 K CA -0.916 55.278 56.287 -0.154 0.000 0.857 164 K CB 2.169 34.622 32.500 -0.078 0.000 1.384 164 K HN 1.927 nan 8.250 nan 0.000 0.446 165 G N 0.903 109.659 108.800 -0.072 0.000 2.387 165 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.270 165 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.270 165 G C -0.302 174.620 174.900 0.036 0.000 0.957 165 G CA 0.013 45.105 45.100 -0.014 0.000 1.352 165 G HN 0.393 nan 8.290 nan 0.000 0.457 166 V N 2.619 122.562 119.914 0.049 0.000 2.785 166 V HA 0.600 4.720 4.120 -0.001 0.000 0.300 166 V C 0.724 176.830 176.094 0.020 0.000 1.062 166 V CA -0.100 62.258 62.300 0.098 0.000 1.029 166 V CB 1.658 33.575 31.823 0.157 0.000 1.024 166 V HN 0.631 nan 8.190 nan 0.000 0.477 167 K N 2.155 122.519 120.400 -0.060 0.000 2.435 167 K HA 0.834 5.153 4.320 -0.001 0.000 0.251 167 K C -1.660 174.838 176.600 -0.170 0.000 0.954 167 K CA -0.709 55.461 56.287 -0.195 0.000 0.820 167 K CB 2.594 34.727 32.500 -0.612 0.000 1.292 167 K HN 0.400 nan 8.250 nan 0.000 0.436 168 V N 1.489 121.338 119.914 -0.109 0.000 3.040 168 V HA 0.674 4.794 4.120 -0.001 0.000 0.312 168 V C -1.113 174.912 176.094 -0.116 0.000 1.115 168 V CA -1.052 60.999 62.300 -0.415 0.000 0.998 168 V CB 1.592 33.035 31.823 -0.633 0.000 1.042 168 V HN 0.866 nan 8.190 nan 0.000 0.433 169 F N 2.017 121.717 119.950 -0.415 0.000 2.652 169 F HA 0.771 5.298 4.527 -0.000 0.000 0.320 169 F C -1.860 173.715 175.800 -0.375 0.000 1.115 169 F CA -0.925 56.879 58.000 -0.327 0.000 1.053 169 F CB 1.173 40.055 39.000 -0.197 0.000 1.297 169 F HN 0.466 nan 8.300 nan 0.000 0.471 170 L N 4.013 125.148 121.223 -0.146 0.000 2.307 170 L HA 0.812 5.152 4.340 -0.001 0.000 0.282 170 L C -0.654 176.194 176.870 -0.037 0.000 1.051 170 L CA 0.047 54.760 54.840 -0.211 0.000 0.804 170 L CB 1.629 43.474 42.059 -0.357 0.000 1.197 170 L HN 0.934 nan 8.230 nan 0.000 0.431 171 Q N 1.687 121.479 119.800 -0.013 0.000 2.702 171 Q HA 0.354 4.693 4.340 -0.001 0.000 0.289 171 Q C -1.975 174.057 176.000 0.053 0.000 0.923 171 Q CA -0.579 55.230 55.803 0.009 0.000 0.787 171 Q CB 1.457 30.258 28.738 0.105 0.000 1.476 171 Q HN 0.678 nan 8.270 nan 0.000 0.402 172 D N 1.810 122.198 120.400 -0.020 0.000 2.308 172 D HA 0.160 4.799 4.640 -0.001 0.000 0.251 172 D C 0.470 176.717 176.300 -0.087 0.000 1.127 172 D CA -0.186 53.837 54.000 0.039 0.000 0.876 172 D CB 1.113 41.871 40.800 -0.070 0.000 1.176 172 D HN 0.519 nan 8.370 nan 0.000 0.446 173 K N 3.055 123.509 120.400 0.090 0.000 2.044 173 K HA -0.161 4.159 4.320 -0.001 0.000 0.210 173 K C 1.614 178.071 176.600 -0.238 0.000 1.049 173 K CA 1.283 57.578 56.287 0.014 0.000 0.927 173 K CB -0.076 32.521 32.500 0.161 0.000 0.713 173 K HN 0.804 nan 8.250 nan 0.000 0.443 174 W N 0.649 121.749 121.300 -0.334 0.000 2.525 174 W HA -0.063 4.597 4.660 -0.001 0.000 0.259 174 W C 1.122 177.528 176.519 -0.188 0.000 1.253 174 W CA 0.302 57.272 57.345 -0.624 0.000 1.262 174 W CB -0.624 28.610 29.460 -0.377 0.000 1.122 174 W HN -0.128 nan 8.180 nan 0.000 0.607 175 V N 2.269 121.601 119.914 -0.971 0.000 2.407 175 V HA -0.254 3.865 4.120 -0.001 0.000 0.245 175 V C 2.449 178.311 176.094 -0.388 0.000 1.041 175 V CA 1.894 63.645 62.300 -0.915 0.000 1.040 175 V CB -0.711 30.540 31.823 -0.954 0.000 0.671 175 V HN 0.195 nan 8.190 nan 0.000 0.455 176 I N 0.595 120.999 120.570 -0.276 0.000 2.761 176 I HA 0.129 4.299 4.170 -0.001 0.000 0.261 176 I C 1.516 177.627 176.117 -0.009 0.000 1.198 176 I CA 0.310 61.533 61.300 -0.128 0.000 1.482 176 I CB -0.237 37.779 38.000 0.026 0.000 1.100 176 I HN 0.271 nan 8.210 nan 0.000 0.445 177 A N 1.145 123.978 122.820 0.021 0.000 2.565 177 A HA 0.370 4.689 4.320 -0.001 0.000 0.237 177 A C 0.715 178.496 177.584 0.329 0.000 1.053 177 A CA 0.672 52.841 52.037 0.220 0.000 0.755 177 A CB -0.362 18.766 19.000 0.213 0.000 0.980 177 A HN 0.510 nan 8.150 nan 0.000 0.506 178 G N 0.150 109.163 108.800 0.355 0.000 2.606 178 G HA2 0.476 4.436 3.960 -0.001 0.000 0.262 178 G HA3 0.476 4.436 3.960 -0.001 0.000 0.262 178 G C 0.256 175.401 174.900 0.409 0.000 1.394 178 G CA 0.394 45.632 45.100 0.230 0.000 1.044 178 G HN 0.756 nan 8.290 nan 0.000 0.553 179 D N -1.938 118.594 120.400 0.220 0.000 2.489 179 D HA 0.086 4.725 4.640 -0.001 0.000 0.231 179 D C 0.955 177.466 176.300 0.352 0.000 1.114 179 D CA -0.054 54.009 54.000 0.105 0.000 0.842 179 D CB 0.151 40.759 40.800 -0.320 0.000 1.133 179 D HN 0.232 nan 8.370 nan 0.000 0.506 180 L N 0.797 122.233 121.223 0.355 0.000 2.469 180 L HA 0.662 5.002 4.340 -0.001 0.000 0.253 180 L C 0.196 177.301 176.870 0.393 0.000 1.143 180 L CA -1.097 53.935 54.840 0.320 0.000 0.804 180 L CB 1.157 43.336 42.059 0.199 0.000 1.214 180 L HN -0.034 nan 8.230 nan 0.000 0.476 181 A N -0.175 122.820 122.820 0.291 0.000 2.304 181 A HA 0.558 4.878 4.320 -0.001 0.000 0.314 181 A C 0.854 178.547 177.584 0.183 0.000 1.187 181 A CA 0.074 52.249 52.037 0.231 0.000 0.810 181 A CB 1.104 20.251 19.000 0.246 0.000 1.183 181 A HN 0.936 nan 8.150 nan 0.000 0.487 182 G N 2.481 111.359 108.800 0.130 0.000 3.011 182 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.312 182 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.312 182 G C 0.746 175.703 174.900 0.094 0.000 1.189 182 G CA 1.942 47.103 45.100 0.102 0.000 1.054 182 G HN 1.817 nan 8.290 nan 0.000 0.823 188 N N 0.742 119.363 118.700 -0.132 0.000 2.430 188 N HA 0.691 5.431 4.740 -0.001 0.000 0.298 188 N C -0.561 174.959 175.510 0.016 0.000 1.130 188 N CA -1.163 51.839 53.050 -0.080 0.000 0.894 188 N CB 0.975 39.433 38.487 -0.047 0.000 1.209 188 N HN 0.314 nan 8.380 nan 0.000 0.503 189 I N 0.113 120.599 120.570 -0.140 0.000 2.519 189 I HA 0.372 4.542 4.170 -0.001 0.000 0.287 189 I C 1.105 177.147 176.117 -0.125 0.000 1.047 189 I CA -0.304 60.754 61.300 -0.405 0.000 1.381 189 I CB 0.921 38.525 38.000 -0.660 0.000 1.417 189 I HN 0.754 nan 8.210 nan 0.000 0.540 190 G N 3.490 112.263 108.800 -0.044 0.000 2.400 190 G HA2 0.514 4.474 3.960 -0.001 0.000 0.333 190 G HA3 0.514 4.474 3.960 -0.001 0.000 0.333 190 G C -0.315 174.689 174.900 0.174 0.000 1.143 190 G CA -0.437 44.729 45.100 0.110 0.000 0.914 190 G HN 0.658 nan 8.290 nan 0.000 0.480 191 S N 1.300 117.150 115.700 0.251 0.000 2.652 191 S HA 0.549 5.019 4.470 -0.001 0.000 0.267 191 S C 1.007 175.765 174.600 0.263 0.000 1.201 191 S CA -0.643 57.741 58.200 0.306 0.000 0.996 191 S CB 0.492 64.001 63.200 0.516 0.000 1.054 191 S HN 1.006 nan 8.310 nan 0.000 0.561 192 I N -1.287 119.388 120.570 0.176 0.000 3.327 192 I HA 0.300 4.469 4.170 -0.001 0.000 0.280 192 I C 0.085 176.316 176.117 0.189 0.000 1.207 192 I CA -0.344 60.983 61.300 0.046 0.000 1.280 192 I CB 0.081 37.957 38.000 -0.208 0.000 1.417 192 I HN 0.864 nan 8.210 nan 0.000 0.639 193 H N 2.594 121.675 119.070 0.019 0.000 2.410 193 H HA 0.720 5.276 4.556 -0.001 0.000 0.232 193 H C -0.451 174.875 175.328 -0.003 0.000 1.535 193 H CA -0.108 55.971 56.048 0.052 0.000 1.310 193 H CB -0.008 29.762 29.762 0.013 0.000 1.518 193 H HN 0.817 nan 8.280 nan 0.000 0.545 194 A N 1.857 124.585 122.820 -0.152 0.000 2.616 194 A HA 0.488 4.808 4.320 -0.001 0.000 0.253 194 A C -0.830 176.735 177.584 -0.032 0.000 1.239 194 A CA -0.731 51.192 52.037 -0.190 0.000 0.914 194 A CB 0.651 19.456 19.000 -0.325 0.000 1.454 194 A HN 0.712 nan 8.150 nan 0.000 0.460 195 H N -1.772 117.323 119.070 0.041 0.000 2.482 195 H HA 0.312 4.868 4.556 -0.000 0.000 0.344 195 H C 0.493 175.982 175.328 0.269 0.000 1.151 195 H CA 0.532 56.649 56.048 0.115 0.000 1.300 195 H CB 0.735 30.520 29.762 0.038 0.000 1.494 195 H HN 0.696 nan 8.280 nan 0.000 0.542 196 Y N 1.842 122.324 120.300 0.303 0.000 2.193 196 Y HA -0.306 4.244 4.550 -0.001 0.000 0.285 196 Y C 1.621 177.620 175.900 0.164 0.000 1.166 196 Y CA 1.490 59.727 58.100 0.230 0.000 1.181 196 Y CB 0.100 38.652 38.460 0.154 0.000 0.976 196 Y HN 0.422 nan 8.280 nan 0.000 0.520 197 K N 0.407 120.825 120.400 0.030 0.000 2.057 197 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 197 K C 1.634 178.117 176.600 -0.194 0.000 1.049 197 K CA 1.609 57.830 56.287 -0.111 0.000 0.931 197 K CB -0.750 31.741 32.500 -0.016 0.000 0.714 197 K HN 0.482 nan 8.250 nan 0.000 0.440 198 D N -0.040 120.267 120.400 -0.155 0.000 2.218 198 D HA -0.111 4.529 4.640 -0.001 0.000 0.204 198 D C 1.918 177.950 176.300 -0.446 0.000 0.976 198 D CA 0.824 54.658 54.000 -0.276 0.000 0.853 198 D CB -0.153 40.470 40.800 -0.295 0.000 0.939 198 D HN 0.140 nan 8.370 nan 0.000 0.481 199 F N 0.712 120.371 119.950 -0.486 0.000 2.098 199 F HA -0.132 4.395 4.527 -0.000 0.000 0.294 199 F C 2.583 177.941 175.800 -0.738 0.000 1.107 199 F CA 0.463 58.015 58.000 -0.746 0.000 1.234 199 F CB -0.729 37.515 39.000 -1.260 0.000 1.002 199 F HN -0.206 nan 8.300 nan 0.000 0.472 200 V N 0.110 119.702 119.914 -0.537 0.000 2.255 200 V HA -0.316 3.804 4.120 -0.001 0.000 0.247 200 V C 2.179 178.142 176.094 -0.219 0.000 1.051 200 V CA 2.210 64.309 62.300 -0.336 0.000 1.018 200 V CB -0.686 30.964 31.823 -0.288 0.000 0.641 200 V HN 0.297 nan 8.190 nan 0.000 0.445 201 E N -0.133 119.936 120.200 -0.218 0.000 2.051 201 E HA -0.015 4.335 4.350 -0.001 0.000 0.192 201 E C 1.525 178.014 176.600 -0.185 0.000 0.991 201 E CA 1.144 57.444 56.400 -0.167 0.000 0.799 201 E CB -0.192 29.419 29.700 -0.148 0.000 0.748 201 E HN 0.705 nan 8.360 nan 0.000 0.449 202 G N 1.274 109.926 108.800 -0.248 0.000 2.237 202 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.153 202 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.153 202 G C -0.127 174.621 174.900 -0.254 0.000 1.039 202 G CA -0.023 44.913 45.100 -0.274 0.000 0.719 202 G HN 0.020 nan 8.290 nan 0.000 0.491 203 K N 1.421 121.662 120.400 -0.266 0.000 2.307 203 K HA 0.577 4.897 4.320 -0.001 0.000 0.240 203 K C 1.222 177.662 176.600 -0.266 0.000 1.214 203 K CA 0.168 56.322 56.287 -0.223 0.000 1.149 203 K CB -0.341 32.040 32.500 -0.197 0.000 1.668 203 K HN 0.487 nan 8.250 nan 0.000 0.314 204 G N 1.638 110.293 108.800 -0.241 0.000 2.582 204 G HA2 0.319 4.279 3.960 -0.001 0.000 0.232 204 G HA3 0.319 4.279 3.960 -0.001 0.000 0.232 204 G C 0.628 175.418 174.900 -0.185 0.000 1.458 204 G CA -0.447 44.512 45.100 -0.234 0.000 1.062 204 G HN 0.436 nan 8.290 nan 0.000 0.566 205 I N -1.546 118.901 120.570 -0.205 0.000 4.033 205 I HA 0.253 4.422 4.170 -0.001 0.000 0.296 205 I C 0.006 175.979 176.117 -0.240 0.000 1.210 205 I CA -0.097 61.028 61.300 -0.291 0.000 1.341 205 I CB 0.271 37.972 38.000 -0.498 0.000 1.369 205 I HN 0.084 nan 8.210 nan 0.000 0.453 206 F N 2.147 122.147 119.950 0.084 0.000 2.506 206 F HA -0.000 4.526 4.527 -0.001 0.000 0.351 206 F C 1.333 177.276 175.800 0.237 0.000 1.136 206 F CA 0.187 58.285 58.000 0.165 0.000 1.298 206 F CB 0.162 39.349 39.000 0.313 0.000 1.145 206 F HN -0.045 nan 8.300 nan 0.000 0.593 207 D N 0.022 120.650 120.400 0.381 0.000 2.340 207 D HA 0.066 4.706 4.640 -0.001 0.000 0.220 207 D C 0.225 176.674 176.300 0.248 0.000 1.039 207 D CA 0.629 54.792 54.000 0.273 0.000 0.866 207 D CB 0.189 41.095 40.800 0.177 0.000 0.913 207 D HN 0.464 nan 8.370 nan 0.000 0.523 208 S N -2.157 113.681 115.700 0.230 0.000 2.688 208 S HA 0.090 4.559 4.470 -0.001 0.000 0.266 208 S C 0.508 174.758 174.600 -0.583 0.000 1.061 208 S CA -0.786 57.230 58.200 -0.306 0.000 0.844 208 S CB 1.174 64.262 63.200 -0.187 0.000 1.103 208 S HN -0.133 nan 8.310 nan 0.000 0.471 209 E N 0.373 119.862 120.200 -1.185 0.000 2.072 209 E HA -0.131 4.219 4.350 -0.001 0.000 0.191 209 E C 0.932 177.419 176.600 -0.188 0.000 0.985 209 E CA 1.619 57.543 56.400 -0.793 0.000 0.801 209 E CB -0.207 28.957 29.700 -0.894 0.000 0.750 209 E HN 0.606 nan 8.360 nan 0.000 0.452 210 D N 0.460 120.745 120.400 -0.191 0.000 2.092 210 D HA -0.225 4.414 4.640 -0.001 0.000 0.193 210 D C 1.811 178.094 176.300 -0.028 0.000 0.994 210 D CA 1.352 55.317 54.000 -0.058 0.000 0.828 210 D CB -0.283 40.495 40.800 -0.037 0.000 0.963 210 D HN 0.353 nan 8.370 nan 0.000 0.450 211 E N -0.375 119.811 120.200 -0.023 0.000 2.110 211 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 211 E C 2.146 178.611 176.600 -0.225 0.000 0.988 211 E CA 0.627 57.030 56.400 0.005 0.000 0.804 211 E CB -0.301 29.480 29.700 0.134 0.000 0.745 211 E HN 0.326 nan 8.360 nan 0.000 0.458 212 F N 1.100 120.768 119.950 -0.470 0.000 2.051 212 F HA -0.200 4.327 4.527 -0.001 0.000 0.296 212 F C 1.909 177.518 175.800 -0.319 0.000 1.122 212 F CA 1.433 58.904 58.000 -0.881 0.000 1.201 212 F CB -0.281 38.489 39.000 -0.383 0.000 0.978 212 F HN -0.012 nan 8.300 nan 0.000 0.472 213 L N 0.621 121.638 121.223 -0.345 0.000 1.963 213 L HA -0.320 4.020 4.340 -0.001 0.000 0.220 213 L C 2.322 179.077 176.870 -0.192 0.000 1.076 213 L CA 2.156 56.812 54.840 -0.306 0.000 0.772 213 L CB -0.988 41.065 42.059 -0.010 0.000 0.892 213 L HN 0.277 nan 8.230 nan 0.000 0.435 214 D N -1.292 119.067 120.400 -0.068 0.000 2.133 214 D HA -0.317 4.322 4.640 -0.001 0.000 0.192 214 D C 2.060 178.374 176.300 0.024 0.000 1.001 214 D CA 1.685 55.714 54.000 0.049 0.000 0.844 214 D CB -0.207 40.696 40.800 0.172 0.000 0.944 214 D HN 0.319 nan 8.370 nan 0.000 0.447 215 Y N -0.519 119.586 120.300 -0.326 0.000 2.081 215 Y HA -0.219 4.330 4.550 -0.001 0.000 0.280 215 Y C 1.789 177.464 175.900 -0.375 0.000 1.163 215 Y CA 2.024 59.804 58.100 -0.532 0.000 1.135 215 Y CB -0.629 37.339 38.460 -0.821 0.000 0.970 215 Y HN 0.145 nan 8.280 nan 0.000 0.498 216 W N 0.380 121.595 121.300 -0.141 0.000 2.699 216 W HA 0.003 4.663 4.660 -0.000 0.000 0.249 216 W C 2.285 178.706 176.519 -0.162 0.000 1.280 216 W CA 0.642 57.862 57.345 -0.207 0.000 1.345 216 W CB -0.006 29.220 29.460 -0.390 0.000 1.128 216 W HN -0.064 nan 8.180 nan 0.000 0.642 217 R N 0.080 120.597 120.500 0.027 0.000 2.127 217 R HA 0.009 4.349 4.340 -0.001 0.000 0.217 217 R C 0.637 176.966 176.300 0.049 0.000 1.074 217 R CA 0.833 56.955 56.100 0.037 0.000 0.991 217 R CB -0.352 29.962 30.300 0.022 0.000 0.895 217 R HN 0.240 nan 8.270 nan 0.000 0.450 218 N N 0.161 118.882 118.700 0.036 0.000 2.380 218 N HA -0.024 4.716 4.740 -0.001 0.000 0.255 218 N C -0.894 174.446 175.510 -0.283 0.000 1.158 218 N CA -0.077 52.961 53.050 -0.021 0.000 0.878 218 N CB 0.342 38.904 38.487 0.124 0.000 1.138 218 N HN 0.152 nan 8.380 nan 0.000 0.509 219 Y N 2.047 122.111 120.300 -0.394 0.000 2.336 219 Y HA 0.100 4.649 4.550 -0.001 0.000 0.335 219 Y C 0.658 176.314 175.900 -0.406 0.000 1.046 219 Y CA -0.233 57.496 58.100 -0.618 0.000 1.198 219 Y CB 0.631 38.657 38.460 -0.724 0.000 1.182 219 Y HN -0.026 nan 8.280 nan 0.000 0.502 231 N N 2.010 120.727 118.700 0.029 0.000 2.118 231 N HA 0.198 4.938 4.740 -0.001 0.000 0.226 231 N C -1.359 174.280 175.510 0.215 0.000 1.305 231 N CA 0.045 53.104 53.050 0.015 0.000 0.890 231 N CB 0.469 38.942 38.487 -0.024 0.000 1.118 231 N HN 0.831 nan 8.380 nan 0.000 0.511 232 N N -1.550 117.348 118.700 0.331 0.000 3.322 232 N HA 0.047 4.787 4.740 -0.001 0.000 0.233 232 N C -0.026 175.675 175.510 0.319 0.000 1.399 232 N CA -0.736 52.499 53.050 0.307 0.000 0.894 232 N CB 0.222 38.793 38.487 0.139 0.000 1.440 232 N HN -0.167 nan 8.380 nan 0.000 0.503 233 I N 0.507 121.087 120.570 0.018 0.000 2.315 233 I HA -0.263 3.907 4.170 -0.001 0.000 0.251 233 I C 1.933 178.126 176.117 0.126 0.000 1.125 233 I CA 2.458 63.713 61.300 -0.076 0.000 1.392 233 I CB -0.463 37.303 38.000 -0.390 0.000 1.065 233 I HN 0.727 nan 8.210 nan 0.000 0.424 234 S N -0.703 115.054 115.700 0.096 0.000 2.345 234 S HA -0.173 4.297 4.470 -0.001 0.000 0.219 234 S C 2.001 176.693 174.600 0.153 0.000 1.031 234 S CA 1.061 59.325 58.200 0.107 0.000 0.984 234 S CB -0.857 62.381 63.200 0.063 0.000 0.874 234 S HN 0.581 nan 8.310 nan 0.000 0.451 235 E N -0.089 120.212 120.200 0.168 0.000 2.331 235 E HA -0.144 4.206 4.350 -0.001 0.000 0.199 235 E C 1.639 178.384 176.600 0.242 0.000 1.008 235 E CA 1.117 57.628 56.400 0.184 0.000 0.843 235 E CB -0.204 29.602 29.700 0.177 0.000 0.761 235 E HN 0.828 nan 8.360 nan 0.000 0.507 236 Y N 0.510 120.865 120.300 0.092 0.000 2.231 236 Y HA -0.043 4.507 4.550 -0.000 0.000 0.294 236 Y C 2.123 178.082 175.900 0.099 0.000 1.120 236 Y CA 1.139 59.189 58.100 -0.083 0.000 1.141 236 Y CB 0.034 38.366 38.460 -0.215 0.000 1.022 236 Y HN -0.213 nan 8.280 nan 0.000 0.523 237 R N 0.873 121.471 120.500 0.163 0.000 2.081 237 R HA -0.157 4.183 4.340 -0.001 0.000 0.235 237 R C 2.134 178.421 176.300 -0.022 0.000 1.131 237 R CA 2.005 58.136 56.100 0.050 0.000 0.960 237 R CB -0.506 29.889 30.300 0.159 0.000 0.856 237 R HN 0.538 nan 8.270 nan 0.000 0.436 238 N N -0.838 117.894 118.700 0.053 0.000 2.069 238 N HA -0.229 4.511 4.740 -0.001 0.000 0.191 238 N C 1.208 176.748 175.510 0.050 0.000 1.031 238 N CA 1.141 54.223 53.050 0.053 0.000 0.852 238 N CB -0.270 38.269 38.487 0.086 0.000 1.018 238 N HN 0.282 nan 8.380 nan 0.000 0.423 239 W N 2.141 123.365 121.300 -0.127 0.000 2.662 239 W HA 0.018 4.678 4.660 0.000 0.000 0.249 239 W C 0.129 176.522 176.519 -0.210 0.000 1.251 239 W CA 0.585 57.849 57.345 -0.135 0.000 1.277 239 W CB -0.088 29.307 29.460 -0.108 0.000 1.140 239 W HN -0.043 nan 8.180 nan 0.000 0.645 240 I N 0.000 120.424 120.570 -0.243 0.000 2.984 240 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 240 I CA 0.000 61.107 61.300 -0.321 0.000 1.566 240 I CB 0.000 37.828 38.000 -0.286 0.000 1.214 240 I HN 0.000 nan 8.210 nan 0.000 0.494