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 2x0d_1_B DATA FIRST_RESID 26 DATA SEQUENCE FIETSIPEIT PFNARTSSIK GKRLNLLVPS INQEHXFGGI STALKLFEQF DATA SEQUENCE DNKKFKKRII LTDATPNPKD LQSFKSFKYV XPEEDKDFAL QIVPFNDRYN DATA SEQUENCE RTIPVAKHDI FIATAWWTAY AAQRIVSWQS DTYGIPPNKI LYIIQDFEPG DATA SEQUENCE FYQWSSQYVL AESTYKYRGP QIAVFNSELL KQYFNNKGYN FTDEYFFQPK DATA SEQUENCE INTTLKNYIN DKRQKEKIIL VYGRPSVKRN AFTLIVEALK IFVQKYDRSN DATA SEQUENCE EWKIISVGEK HKDIALGKGI HLNSLGKLTL EDYADLLKRS SIGISLXISP DATA SEQUENCE HPSYPPLEXA HFGLRVITNK YENKDLSNWH SNIVSLEQLN PENIAETLVE DATA SEQUENCE LCXSFNXXXX XXXESSNXXF YINXXXEFSF IKEIEEKL 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 26 F HA 0.000 nan 4.527 nan 0.000 0.279 26 F C 0.000 175.798 175.800 -0.003 0.000 0.967 26 F CA 0.000 57.997 58.000 -0.006 0.000 1.383 26 F CB 0.000 38.995 39.000 -0.009 0.000 1.145 27 I N 1.697 121.711 120.570 -0.927 0.000 2.730 27 I HA 0.593 4.762 4.170 -0.001 0.000 0.298 27 I C -0.809 174.733 176.117 -0.959 0.000 1.089 27 I CA -0.954 59.947 61.300 -0.666 0.000 1.041 27 I CB 2.076 39.888 38.000 -0.313 0.000 1.235 27 I HN 0.400 nan 8.210 nan 0.000 0.423 28 E N 2.945 122.879 120.200 -0.443 0.000 2.384 28 E HA 0.178 4.528 4.350 -0.001 0.000 0.266 28 E C -0.026 176.456 176.600 -0.198 0.000 1.012 28 E CA 0.121 56.379 56.400 -0.237 0.000 0.901 28 E CB 1.474 31.153 29.700 -0.036 0.000 0.967 28 E HN 0.729 nan 8.360 nan 0.000 0.435 29 T N 0.237 114.709 114.554 -0.137 0.000 2.986 29 T HA 0.060 4.409 4.350 -0.001 0.000 0.264 29 T C 0.274 174.952 174.700 -0.037 0.000 0.964 29 T CA 0.059 62.103 62.100 -0.093 0.000 0.895 29 T CB 0.432 69.240 68.868 -0.100 0.000 1.163 29 T HN 0.515 nan 8.240 nan 0.000 0.517 30 S N 0.386 116.076 115.700 -0.017 0.000 2.667 30 S HA 0.762 5.231 4.470 -0.001 0.000 0.292 30 S C -1.103 173.493 174.600 -0.006 0.000 1.126 30 S CA -0.900 57.298 58.200 -0.003 0.000 0.881 30 S CB 1.586 64.791 63.200 0.008 0.000 1.132 30 S HN 0.175 nan 8.310 nan 0.000 0.492 31 I N 2.377 122.939 120.570 -0.014 0.000 2.359 31 I HA 0.345 4.515 4.170 -0.001 0.000 0.284 31 I C -1.621 174.460 176.117 -0.059 0.000 1.018 31 I CA -2.343 58.940 61.300 -0.029 0.000 1.173 31 I CB 2.098 40.083 38.000 -0.026 0.000 1.326 31 I HN 0.558 nan 8.210 nan 0.000 0.462 32 P HA -0.126 nan 4.420 nan 0.000 0.222 32 P C 0.898 178.068 177.300 -0.217 0.000 1.147 32 P CA 1.192 64.217 63.100 -0.124 0.000 0.790 32 P CB 0.372 31.998 31.700 -0.123 0.000 0.780 33 E N 0.180 120.217 120.200 -0.272 0.000 2.268 33 E HA -0.078 4.272 4.350 -0.001 0.000 0.195 33 E C 1.676 178.063 176.600 -0.355 0.000 0.995 33 E CA 0.808 56.916 56.400 -0.487 0.000 0.836 33 E CB -0.652 28.720 29.700 -0.546 0.000 0.763 33 E HN 0.480 nan 8.360 nan 0.000 0.491 34 I N -2.733 117.702 120.570 -0.225 0.000 3.877 34 I HA 0.256 4.425 4.170 -0.001 0.000 0.332 34 I C -0.225 175.883 176.117 -0.014 0.000 1.525 34 I CA -0.531 60.663 61.300 -0.176 0.000 1.146 34 I CB 0.479 38.275 38.000 -0.341 0.000 1.137 34 I HN -0.329 nan 8.210 nan 0.000 0.424 35 T N 4.406 118.939 114.554 -0.035 0.000 2.866 35 T HA 0.084 4.434 4.350 -0.001 0.000 0.293 35 T C -2.066 172.658 174.700 0.040 0.000 1.005 35 T CA -0.107 61.987 62.100 -0.009 0.000 1.162 35 T CB -0.303 68.529 68.868 -0.059 0.000 0.968 35 T HN 0.222 nan 8.240 nan 0.000 0.530 36 P HA 0.059 nan 4.420 nan 0.000 0.264 36 P C -0.726 176.605 177.300 0.051 0.000 1.179 36 P CA 0.101 63.238 63.100 0.063 0.000 0.763 36 P CB 0.228 31.934 31.700 0.011 0.000 0.806 37 F N 3.072 123.000 119.950 -0.038 0.000 2.449 37 F HA 0.267 4.794 4.527 -0.001 0.000 0.344 37 F C 0.076 175.874 175.800 -0.003 0.000 1.180 37 F CA -0.761 57.251 58.000 0.020 0.000 1.209 37 F CB 0.272 39.281 39.000 0.015 0.000 1.440 37 F HN 0.137 nan 8.300 nan 0.000 0.526 38 N N 2.896 121.636 118.700 0.067 0.000 2.514 38 N HA 0.522 5.262 4.740 -0.001 0.000 0.277 38 N C -0.359 175.028 175.510 -0.205 0.000 1.126 38 N CA -0.002 52.987 53.050 -0.102 0.000 0.978 38 N CB 1.745 40.167 38.487 -0.110 0.000 1.106 38 N HN 0.482 nan 8.380 nan 0.000 0.461 39 A N 1.933 124.414 122.820 -0.565 0.000 2.354 39 A HA 0.788 5.108 4.320 -0.001 0.000 0.321 39 A C -0.068 177.115 177.584 -0.668 0.000 1.125 39 A CA -0.772 50.816 52.037 -0.748 0.000 0.799 39 A CB 1.396 19.628 19.000 -1.281 0.000 1.293 39 A HN 0.802 nan 8.150 nan 0.000 0.452 40 R N -0.363 119.959 120.500 -0.298 0.000 2.837 40 R HA 0.720 5.060 4.340 -0.001 0.000 0.271 40 R C -0.201 176.275 176.300 0.293 0.000 0.993 40 R CA -0.110 56.023 56.100 0.054 0.000 0.931 40 R CB 0.892 31.204 30.300 0.020 0.000 1.206 40 R HN 0.716 nan 8.270 nan 0.000 0.474 41 T N -0.998 113.775 114.554 0.366 0.000 2.726 41 T HA 0.336 4.685 4.350 -0.001 0.000 0.294 41 T C 0.229 175.076 174.700 0.245 0.000 1.013 41 T CA -0.380 61.927 62.100 0.346 0.000 0.996 41 T CB 1.088 70.029 68.868 0.122 0.000 1.016 41 T HN 0.634 nan 8.240 nan 0.000 0.529 42 S N -1.348 114.515 115.700 0.272 0.000 2.547 42 S HA 0.451 4.921 4.470 -0.001 0.000 0.270 42 S C 0.474 175.157 174.600 0.138 0.000 1.150 42 S CA -0.624 57.671 58.200 0.158 0.000 0.850 42 S CB 1.454 64.732 63.200 0.131 0.000 1.118 42 S HN 0.665 nan 8.310 nan 0.000 0.461 43 S N 1.807 117.551 115.700 0.072 0.000 2.524 43 S HA 0.319 4.789 4.470 -0.001 0.000 0.216 43 S C 0.693 175.306 174.600 0.021 0.000 0.987 43 S CA -0.249 57.980 58.200 0.048 0.000 0.909 43 S CB -0.385 62.832 63.200 0.028 0.000 0.781 43 S HN 0.653 nan 8.310 nan 0.000 0.521 44 I N 2.399 122.977 120.570 0.014 0.000 2.845 44 I HA -0.082 4.088 4.170 -0.001 0.000 0.296 44 I C 1.433 177.553 176.117 0.003 0.000 1.216 44 I CA 0.287 61.586 61.300 -0.001 0.000 1.438 44 I CB 0.594 38.591 38.000 -0.005 0.000 1.342 44 I HN 0.039 nan 8.210 nan 0.000 0.577 45 K N 4.404 124.808 120.400 0.007 0.000 2.172 45 K HA 0.165 4.485 4.320 -0.001 0.000 0.203 45 K C 0.977 177.606 176.600 0.049 0.000 1.040 45 K CA 0.442 56.745 56.287 0.027 0.000 0.974 45 K CB -0.165 32.341 32.500 0.009 0.000 0.857 45 K HN 0.789 nan 8.250 nan 0.000 0.464 46 G N 1.646 110.450 108.800 0.007 0.000 2.553 46 G HA2 0.099 4.058 3.960 -0.001 0.000 0.278 46 G HA3 0.099 4.058 3.960 -0.001 0.000 0.278 46 G C -0.480 174.422 174.900 0.004 0.000 1.349 46 G CA -0.406 44.676 45.100 -0.029 0.000 1.037 46 G HN 0.052 nan 8.290 nan 0.000 0.508 47 K N -0.327 120.048 120.400 -0.042 0.000 2.326 47 K HA 0.333 4.652 4.320 -0.001 0.000 0.275 47 K C 0.161 176.833 176.600 0.120 0.000 1.018 47 K CA 0.217 56.539 56.287 0.057 0.000 0.962 47 K CB 0.867 33.397 32.500 0.050 0.000 0.953 47 K HN 0.470 nan 8.250 nan 0.000 0.475 48 R N 3.461 124.032 120.500 0.117 0.000 2.564 48 R HA 0.280 4.619 4.340 -0.001 0.000 0.284 48 R C -1.446 174.840 176.300 -0.023 0.000 1.031 48 R CA -0.568 55.576 56.100 0.074 0.000 0.904 48 R CB 0.873 31.183 30.300 0.017 0.000 1.199 48 R HN 0.489 nan 8.270 nan 0.000 0.443 49 L N 4.177 125.379 121.223 -0.034 0.000 2.276 49 L HA 0.404 4.744 4.340 -0.001 0.000 0.286 49 L C -0.196 176.667 176.870 -0.012 0.000 1.061 49 L CA -0.561 54.196 54.840 -0.139 0.000 0.807 49 L CB 1.310 43.200 42.059 -0.282 0.000 1.177 49 L HN 0.591 nan 8.230 nan 0.000 0.429 50 N N 4.535 123.117 118.700 -0.197 0.000 2.564 50 N HA 0.232 4.972 4.740 -0.001 0.000 0.248 50 N C -0.995 174.396 175.510 -0.197 0.000 0.986 50 N CA -0.627 52.298 53.050 -0.208 0.000 0.921 50 N CB 2.405 40.603 38.487 -0.482 0.000 1.136 50 N HN 0.319 nan 8.380 nan 0.000 0.509 51 L N 3.444 124.434 121.223 -0.389 0.000 2.369 51 L HA 0.295 4.635 4.340 -0.001 0.000 0.279 51 L C -0.652 176.064 176.870 -0.258 0.000 1.108 51 L CA -0.072 54.445 54.840 -0.537 0.000 0.852 51 L CB 0.227 41.567 42.059 -1.198 0.000 1.169 51 L HN 0.341 nan 8.230 nan 0.000 0.452 52 L N 6.966 128.097 121.223 -0.153 0.000 2.261 52 L HA 0.516 4.855 4.340 -0.001 0.000 0.289 52 L C -0.383 176.402 176.870 -0.140 0.000 1.059 52 L CA -0.572 54.211 54.840 -0.095 0.000 0.816 52 L CB 0.987 42.978 42.059 -0.114 0.000 1.191 52 L HN 0.506 nan 8.230 nan 0.000 0.431 53 V N 1.151 121.004 119.914 -0.103 0.000 2.876 53 V HA 0.512 4.632 4.120 -0.001 0.000 0.312 53 V C -2.380 173.693 176.094 -0.034 0.000 1.085 53 V CA -1.826 60.412 62.300 -0.104 0.000 0.945 53 V CB 1.933 33.686 31.823 -0.118 0.000 1.017 53 V HN 0.297 nan 8.190 nan 0.000 0.428 54 P HA -0.030 nan 4.420 nan 0.000 0.215 54 P C 0.494 177.808 177.300 0.023 0.000 1.153 54 P CA 2.099 65.243 63.100 0.073 0.000 0.853 54 P CB 0.151 31.907 31.700 0.095 0.000 0.788 55 S N -2.253 113.439 115.700 -0.015 0.000 2.595 55 S HA 0.358 4.828 4.470 -0.001 0.000 0.270 55 S C -0.248 174.349 174.600 -0.004 0.000 1.145 55 S CA -0.738 57.466 58.200 0.007 0.000 0.825 55 S CB 0.064 63.304 63.200 0.068 0.000 1.107 55 S HN 0.040 nan 8.310 nan 0.000 0.461 56 I N -1.080 119.475 120.570 -0.025 0.000 3.947 56 I HA 0.492 4.662 4.170 -0.001 0.000 0.327 56 I C -0.491 175.673 176.117 0.078 0.000 1.519 56 I CA -0.740 60.552 61.300 -0.013 0.000 1.122 56 I CB -0.308 37.509 38.000 -0.305 0.000 1.146 56 I HN 0.283 nan 8.210 nan 0.000 0.442 57 N N 2.324 121.072 118.700 0.079 0.000 2.492 57 N HA -0.001 4.739 4.740 -0.001 0.000 0.260 57 N C 0.897 176.411 175.510 0.007 0.000 1.215 57 N CA 0.127 53.199 53.050 0.036 0.000 0.923 57 N CB 0.864 39.354 38.487 0.005 0.000 1.092 57 N HN 0.280 nan 8.380 nan 0.000 0.448 58 Q N 1.410 121.205 119.800 -0.008 0.000 2.124 58 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 58 Q C 1.389 177.369 176.000 -0.034 0.000 0.977 58 Q CA 1.543 57.345 55.803 -0.002 0.000 0.850 58 Q CB -0.068 28.670 28.738 0.001 0.000 0.901 58 Q HN 0.791 nan 8.270 nan 0.000 0.429 59 E N -1.266 118.848 120.200 -0.143 0.000 2.267 59 E HA -0.200 4.149 4.350 -0.001 0.000 0.197 59 E C -0.112 176.384 176.600 -0.172 0.000 0.998 59 E CA 0.992 57.273 56.400 -0.198 0.000 0.830 59 E CB -0.243 29.250 29.700 -0.345 0.000 0.751 59 E HN 0.559 nan 8.360 nan 0.000 0.491 63 G N 0.814 109.919 108.800 0.508 0.000 2.652 63 G HA2 -0.058 3.902 3.960 -0.001 0.000 0.318 63 G HA3 -0.058 3.902 3.960 -0.001 0.000 0.318 63 G C 1.000 176.044 174.900 0.240 0.000 1.295 63 G CA 1.220 46.566 45.100 0.409 0.000 0.999 63 G HN 2.070 nan 8.290 nan 0.000 0.548 64 G N -0.405 108.502 108.800 0.179 0.000 2.459 64 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.217 64 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.217 64 G C 1.937 176.903 174.900 0.111 0.000 1.183 64 G CA 1.652 46.853 45.100 0.169 0.000 0.776 64 G HN 0.803 nan 8.290 nan 0.000 0.552 65 I N 0.647 121.231 120.570 0.023 0.000 2.208 65 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 65 I C 3.011 179.154 176.117 0.043 0.000 1.097 65 I CA 1.358 62.659 61.300 0.002 0.000 1.363 65 I CB -0.249 37.719 38.000 -0.053 0.000 1.051 65 I HN 0.238 nan 8.210 nan 0.000 0.413 66 S N -0.100 115.634 115.700 0.057 0.000 2.370 66 S HA -0.201 4.269 4.470 -0.001 0.000 0.226 66 S C 2.074 176.733 174.600 0.099 0.000 1.033 66 S CA 2.261 60.511 58.200 0.082 0.000 1.011 66 S CB -0.299 62.959 63.200 0.097 0.000 0.852 66 S HN 0.456 nan 8.310 nan 0.000 0.457 67 T N 1.688 116.323 114.554 0.135 0.000 2.857 67 T HA 0.122 4.472 4.350 -0.001 0.000 0.266 67 T C 2.053 176.800 174.700 0.079 0.000 1.048 67 T CA 1.075 63.267 62.100 0.153 0.000 1.139 67 T CB -0.534 68.504 68.868 0.284 0.000 0.874 67 T HN 0.488 nan 8.240 nan 0.000 0.455 68 A N 1.488 124.363 122.820 0.091 0.000 1.902 68 A HA 0.009 4.329 4.320 -0.001 0.000 0.217 68 A C 2.248 179.862 177.584 0.050 0.000 1.181 68 A CA 1.200 53.270 52.037 0.055 0.000 0.623 68 A CB -0.843 18.181 19.000 0.040 0.000 0.818 68 A HN 0.477 nan 8.150 nan 0.000 0.443 69 L N -1.177 120.091 121.223 0.074 0.000 2.083 69 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 69 L C 2.548 179.491 176.870 0.123 0.000 1.083 69 L CA 1.651 56.579 54.840 0.146 0.000 0.752 69 L CB -0.368 41.785 42.059 0.157 0.000 0.899 69 L HN 0.233 nan 8.230 nan 0.000 0.433 70 K N 0.546 120.969 120.400 0.038 0.000 2.097 70 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 70 K C 1.989 178.444 176.600 -0.241 0.000 1.050 70 K CA 1.190 57.471 56.287 -0.011 0.000 0.938 70 K CB -0.301 32.248 32.500 0.083 0.000 0.718 70 K HN 0.141 nan 8.250 nan 0.000 0.442 71 L N -0.575 120.359 121.223 -0.481 0.000 2.027 71 L HA -0.089 4.250 4.340 -0.001 0.000 0.206 71 L C 1.995 178.707 176.870 -0.264 0.000 1.074 71 L CA 1.151 55.474 54.840 -0.862 0.000 0.745 71 L CB -0.333 41.276 42.059 -0.750 0.000 0.898 71 L HN 0.164 nan 8.230 nan 0.000 0.433 72 F N 1.056 120.947 119.950 -0.098 0.000 2.161 72 F HA -0.281 4.246 4.527 -0.000 0.000 0.300 72 F C 2.449 178.334 175.800 0.141 0.000 1.089 72 F CA 2.082 60.163 58.000 0.135 0.000 1.282 72 F CB -0.281 38.771 39.000 0.087 0.000 1.010 72 F HN 0.230 nan 8.300 nan 0.000 0.485 73 E N -0.657 119.564 120.200 0.035 0.000 2.265 73 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 73 E C 1.988 178.520 176.600 -0.113 0.000 0.996 73 E CA 0.955 57.333 56.400 -0.037 0.000 0.832 73 E CB 0.046 29.757 29.700 0.019 0.000 0.756 73 E HN 0.445 nan 8.360 nan 0.000 0.491 74 Q N -0.440 119.236 119.800 -0.208 0.000 2.187 74 Q HA -0.046 4.293 4.340 -0.001 0.000 0.199 74 Q C 0.252 176.080 176.000 -0.287 0.000 0.957 74 Q CA 0.555 56.190 55.803 -0.279 0.000 0.857 74 Q CB -0.236 28.243 28.738 -0.431 0.000 0.929 74 Q HN 0.224 nan 8.270 nan 0.000 0.453 75 F N 2.388 122.205 119.950 -0.222 0.000 2.607 75 F HA -0.062 4.465 4.527 -0.000 0.000 0.374 75 F C 1.075 176.816 175.800 -0.100 0.000 1.104 75 F CA -0.317 57.570 58.000 -0.189 0.000 1.296 75 F CB 0.271 39.064 39.000 -0.345 0.000 1.085 75 F HN -0.124 nan 8.300 nan 0.000 0.584 76 D N 3.246 123.787 120.400 0.235 0.000 2.363 76 D HA -0.036 4.604 4.640 -0.001 0.000 0.263 76 D C 0.933 177.327 176.300 0.157 0.000 1.258 76 D CA 0.159 54.253 54.000 0.156 0.000 0.907 76 D CB 0.290 41.180 40.800 0.151 0.000 1.107 76 D HN 0.347 nan 8.370 nan 0.000 0.495 77 N N 3.147 121.873 118.700 0.045 0.000 2.364 77 N HA -0.128 4.612 4.740 -0.001 0.000 0.183 77 N C 1.157 176.666 175.510 -0.002 0.000 1.022 77 N CA 0.735 53.789 53.050 0.006 0.000 0.883 77 N CB 0.111 38.571 38.487 -0.046 0.000 0.965 77 N HN 0.487 nan 8.380 nan 0.000 0.438 78 K N 0.372 120.766 120.400 -0.009 0.000 2.296 78 K HA 0.066 4.386 4.320 -0.001 0.000 0.200 78 K C 1.487 178.036 176.600 -0.086 0.000 1.048 78 K CA 0.749 57.012 56.287 -0.041 0.000 0.966 78 K CB 0.282 32.758 32.500 -0.039 0.000 0.754 78 K HN 0.164 nan 8.250 nan 0.000 0.466 79 K N -0.735 119.600 120.400 -0.109 0.000 2.350 79 K HA 0.146 4.466 4.320 -0.001 0.000 0.196 79 K C -0.231 176.023 176.600 -0.578 0.000 1.084 79 K CA 0.269 56.338 56.287 -0.363 0.000 0.967 79 K CB 0.613 32.832 32.500 -0.467 0.000 0.950 79 K HN -0.086 nan 8.250 nan 0.000 0.512 80 F N 1.708 121.630 119.950 -0.047 0.000 2.540 80 F HA 0.351 4.878 4.527 -0.001 0.000 0.317 80 F C -0.117 175.643 175.800 -0.068 0.000 1.104 80 F CA -1.236 56.725 58.000 -0.065 0.000 0.913 80 F CB 1.445 40.389 39.000 -0.092 0.000 1.170 80 F HN -0.411 nan 8.300 nan 0.000 0.450 81 K N 2.289 122.761 120.400 0.120 0.000 2.319 81 K HA 0.367 4.687 4.320 -0.001 0.000 0.265 81 K C -0.703 175.957 176.600 0.099 0.000 1.000 81 K CA -0.345 55.988 56.287 0.077 0.000 0.943 81 K CB 0.665 33.200 32.500 0.059 0.000 0.950 81 K HN 0.538 nan 8.250 nan 0.000 0.485 82 K N 1.888 122.347 120.400 0.098 0.000 2.443 82 K HA 0.313 4.632 4.320 -0.001 0.000 0.252 82 K C -1.017 175.775 176.600 0.320 0.000 0.933 82 K CA -0.771 55.644 56.287 0.213 0.000 0.792 82 K CB 2.222 34.798 32.500 0.128 0.000 1.185 82 K HN 0.420 nan 8.250 nan 0.000 0.425 83 R N 4.002 124.703 120.500 0.335 0.000 2.561 83 R HA 0.458 4.798 4.340 -0.001 0.000 0.297 83 R C -1.227 175.174 176.300 0.170 0.000 0.969 83 R CA -0.563 55.694 56.100 0.262 0.000 0.879 83 R CB 1.003 31.384 30.300 0.135 0.000 1.178 83 R HN 0.575 nan 8.270 nan 0.000 0.445 84 I N 5.834 126.476 120.570 0.119 0.000 2.336 84 I HA 0.320 4.489 4.170 -0.001 0.000 0.292 84 I C -0.259 175.841 176.117 -0.027 0.000 0.991 84 I CA -0.620 60.630 61.300 -0.082 0.000 1.227 84 I CB 1.678 39.537 38.000 -0.236 0.000 1.366 84 I HN 0.484 nan 8.210 nan 0.000 0.466 85 I N 7.347 127.911 120.570 -0.010 0.000 2.354 85 I HA 0.300 4.470 4.170 -0.001 0.000 0.286 85 I C -0.432 175.746 176.117 0.101 0.000 1.007 85 I CA -0.457 60.898 61.300 0.092 0.000 1.167 85 I CB 0.978 39.097 38.000 0.199 0.000 1.320 85 I HN 0.311 nan 8.210 nan 0.000 0.458 86 L N 6.189 127.476 121.223 0.108 0.000 2.278 86 L HA 0.270 4.610 4.340 -0.001 0.000 0.287 86 L C 1.358 178.323 176.870 0.159 0.000 1.072 86 L CA -0.201 54.694 54.840 0.091 0.000 0.819 86 L CB 0.980 43.079 42.059 0.067 0.000 1.176 86 L HN 0.699 nan 8.230 nan 0.000 0.435 87 T N -2.933 111.724 114.554 0.173 0.000 3.037 87 T HA 0.099 4.449 4.350 -0.001 0.000 0.251 87 T C 0.676 175.456 174.700 0.133 0.000 1.079 87 T CA 0.374 62.618 62.100 0.240 0.000 1.067 87 T CB 0.229 69.317 68.868 0.367 0.000 0.948 87 T HN 0.572 nan 8.240 nan 0.000 0.496 88 D N 0.950 121.408 120.400 0.096 0.000 2.434 88 D HA 0.549 5.189 4.640 -0.001 0.000 0.288 88 D C 0.399 176.696 176.300 -0.004 0.000 1.083 88 D CA 0.225 54.241 54.000 0.026 0.000 0.903 88 D CB 0.945 41.775 40.800 0.050 0.000 1.476 88 D HN 0.545 nan 8.370 nan 0.000 0.502 89 A N 0.406 123.238 122.820 0.020 0.000 2.515 89 A HA 0.642 4.961 4.320 -0.001 0.000 0.298 89 A C -0.530 177.084 177.584 0.051 0.000 1.059 89 A CA -0.686 51.372 52.037 0.035 0.000 0.698 89 A CB 1.199 20.237 19.000 0.063 0.000 1.289 89 A HN 0.009 nan 8.150 nan 0.000 0.404 90 T N 0.638 115.225 114.554 0.054 0.000 2.867 90 T HA 0.779 5.129 4.350 -0.001 0.000 0.282 90 T C -2.661 172.053 174.700 0.024 0.000 1.000 90 T CA -1.877 60.262 62.100 0.066 0.000 1.042 90 T CB 1.337 70.263 68.868 0.096 0.000 0.973 90 T HN 0.442 nan 8.240 nan 0.000 0.465 91 P HA 0.281 nan 4.420 nan 0.000 0.278 91 P C -0.426 176.819 177.300 -0.093 0.000 1.238 91 P CA -0.613 62.423 63.100 -0.108 0.000 0.794 91 P CB 0.641 32.184 31.700 -0.263 0.000 0.955 92 N N 2.431 121.092 118.700 -0.064 0.000 2.424 92 N HA 0.124 4.864 4.740 -0.001 0.000 0.257 92 N C -1.450 174.017 175.510 -0.073 0.000 1.250 92 N CA -1.649 51.371 53.050 -0.049 0.000 0.946 92 N CB -0.254 38.215 38.487 -0.030 0.000 1.175 92 N HN 0.234 nan 8.380 nan 0.000 0.477 93 P HA -0.195 nan 4.420 nan 0.000 0.216 93 P C 1.215 178.494 177.300 -0.034 0.000 1.154 93 P CA 1.726 64.799 63.100 -0.045 0.000 0.865 93 P CB 0.317 32.006 31.700 -0.017 0.000 0.789 94 K N -0.442 119.944 120.400 -0.023 0.000 2.103 94 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 94 K C 1.519 178.117 176.600 -0.002 0.000 1.048 94 K CA 1.614 57.893 56.287 -0.012 0.000 0.930 94 K CB -0.394 32.098 32.500 -0.012 0.000 0.716 94 K HN 0.049 nan 8.250 nan 0.000 0.444 95 D N 0.728 121.122 120.400 -0.009 0.000 2.178 95 D HA -0.146 4.494 4.640 -0.001 0.000 0.201 95 D C 1.704 178.062 176.300 0.098 0.000 0.980 95 D CA 0.939 54.954 54.000 0.026 0.000 0.842 95 D CB 0.030 40.825 40.800 -0.009 0.000 0.948 95 D HN 0.279 nan 8.370 nan 0.000 0.472 96 L N 0.816 122.052 121.223 0.022 0.000 2.552 96 L HA -0.050 4.290 4.340 -0.001 0.000 0.227 96 L C 2.254 179.200 176.870 0.126 0.000 1.146 96 L CA 0.267 55.149 54.840 0.071 0.000 0.858 96 L CB -0.048 41.950 42.059 -0.102 0.000 0.969 96 L HN -0.135 nan 8.230 nan 0.000 0.451 97 Q N -0.068 119.771 119.800 0.064 0.000 2.291 97 Q HA -0.090 4.250 4.340 -0.001 0.000 0.205 97 Q C 1.892 177.887 176.000 -0.008 0.000 0.970 97 Q CA 1.386 57.206 55.803 0.028 0.000 0.876 97 Q CB -0.043 28.698 28.738 0.005 0.000 0.935 97 Q HN 0.558 nan 8.270 nan 0.000 0.455 98 S N -1.101 114.562 115.700 -0.062 0.000 2.618 98 S HA 0.230 4.700 4.470 -0.001 0.000 0.242 98 S C 0.097 174.344 174.600 -0.589 0.000 0.972 98 S CA -0.439 57.588 58.200 -0.288 0.000 1.004 98 S CB -0.256 62.721 63.200 -0.372 0.000 0.778 98 S HN 0.129 nan 8.310 nan 0.000 0.459 99 F N 0.624 120.585 119.950 0.018 0.000 2.481 99 F HA 0.428 4.955 4.527 -0.001 0.000 0.386 99 F C 1.094 176.988 175.800 0.155 0.000 1.454 99 F CA -0.799 57.242 58.000 0.068 0.000 1.092 99 F CB 0.478 39.420 39.000 -0.096 0.000 1.346 99 F HN 0.034 nan 8.300 nan 0.000 0.511 100 K N -0.161 120.371 120.400 0.219 0.000 2.288 100 K HA -0.066 4.253 4.320 -0.001 0.000 0.201 100 K C 1.878 178.565 176.600 0.146 0.000 1.048 100 K CA 1.450 57.826 56.287 0.148 0.000 0.956 100 K CB 0.068 32.611 32.500 0.071 0.000 0.746 100 K HN 0.339 nan 8.250 nan 0.000 0.461 101 S N -0.074 115.745 115.700 0.198 0.000 2.528 101 S HA 0.078 4.548 4.470 -0.001 0.000 0.219 101 S C 0.460 175.053 174.600 -0.012 0.000 0.985 101 S CA -0.241 57.995 58.200 0.059 0.000 0.914 101 S CB -0.143 63.053 63.200 -0.008 0.000 0.776 101 S HN 0.006 nan 8.310 nan 0.000 0.526 102 F N 2.490 122.482 119.950 0.071 0.000 2.399 102 F HA 0.467 4.993 4.527 -0.001 0.000 0.334 102 F C 0.796 176.585 175.800 -0.018 0.000 1.097 102 F CA -1.054 56.978 58.000 0.052 0.000 1.076 102 F CB 0.958 40.034 39.000 0.128 0.000 1.162 102 F HN -0.253 nan 8.300 nan 0.000 0.495 103 K N 2.544 122.962 120.400 0.031 0.000 2.205 103 K HA 0.136 4.455 4.320 -0.001 0.000 0.279 103 K C -1.135 175.539 176.600 0.122 0.000 1.027 103 K CA -0.530 55.695 56.287 -0.103 0.000 0.932 103 K CB 1.265 33.368 32.500 -0.662 0.000 1.032 103 K HN 0.537 nan 8.250 nan 0.000 0.466 104 Y N 2.900 123.195 120.300 -0.008 0.000 2.341 104 Y HA 0.275 4.825 4.550 -0.001 0.000 0.340 104 Y C -0.396 175.528 175.900 0.041 0.000 0.997 104 Y CA -0.488 57.623 58.100 0.019 0.000 1.149 104 Y CB 0.574 39.038 38.460 0.008 0.000 1.171 104 Y HN 0.253 nan 8.280 nan 0.000 0.494 108 E N 1.022 121.188 120.200 -0.057 0.000 2.274 108 E HA 0.010 4.360 4.350 -0.001 0.000 0.194 108 E C 0.418 176.996 176.600 -0.038 0.000 0.996 108 E CA 0.867 57.243 56.400 -0.040 0.000 0.840 108 E CB 0.060 29.747 29.700 -0.022 0.000 0.772 108 E HN 0.553 nan 8.360 nan 0.000 0.491 109 E N 0.278 120.454 120.200 -0.039 0.000 2.318 109 E HA 0.226 4.575 4.350 -0.001 0.000 0.265 109 E C -0.664 175.913 176.600 -0.039 0.000 1.069 109 E CA -0.260 56.122 56.400 -0.030 0.000 0.893 109 E CB 0.834 30.527 29.700 -0.011 0.000 1.076 109 E HN -0.157 nan 8.360 nan 0.000 0.414 110 D N 1.705 122.078 120.400 -0.044 0.000 2.405 110 D HA 0.140 4.780 4.640 -0.001 0.000 0.264 110 D C -1.397 174.847 176.300 -0.093 0.000 1.240 110 D CA -0.477 53.494 54.000 -0.050 0.000 0.893 110 D CB 0.109 40.890 40.800 -0.031 0.000 1.198 110 D HN 0.154 nan 8.370 nan 0.000 0.514 111 K N 1.414 121.732 120.400 -0.136 0.000 2.207 111 K HA 0.303 4.622 4.320 -0.001 0.000 0.255 111 K C -0.398 176.008 176.600 -0.323 0.000 0.941 111 K CA -0.896 55.192 56.287 -0.331 0.000 0.825 111 K CB 1.849 33.975 32.500 -0.623 0.000 1.119 111 K HN 0.035 nan 8.250 nan 0.000 0.430 112 D N 2.246 122.430 120.400 -0.360 0.000 3.134 112 D HA 0.122 4.761 4.640 -0.001 0.000 0.248 112 D C -0.729 175.475 176.300 -0.161 0.000 1.273 112 D CA -0.353 53.530 54.000 -0.195 0.000 0.904 112 D CB -0.540 40.182 40.800 -0.130 0.000 1.089 112 D HN 0.199 nan 8.370 nan 0.000 0.478 113 F N 0.187 120.140 119.950 0.005 0.000 2.450 113 F HA 0.281 4.808 4.527 -0.001 0.000 0.339 113 F C 1.837 177.631 175.800 -0.011 0.000 1.146 113 F CA -0.638 57.362 58.000 -0.000 0.000 1.267 113 F CB 0.611 39.619 39.000 0.013 0.000 1.178 113 F HN 0.095 nan 8.300 nan 0.000 0.585 114 A N 2.403 125.335 122.820 0.186 0.000 1.968 114 A HA 0.170 4.490 4.320 -0.001 0.000 0.217 114 A C 0.409 177.995 177.584 0.003 0.000 1.169 114 A CA 0.980 53.052 52.037 0.059 0.000 0.638 114 A CB -0.415 18.589 19.000 0.007 0.000 0.812 114 A HN 0.555 nan 8.150 nan 0.000 0.446 115 L N 0.241 121.447 121.223 -0.029 0.000 2.441 115 L HA 0.421 4.760 4.340 -0.001 0.000 0.270 115 L C -0.877 176.016 176.870 0.039 0.000 0.973 115 L CA -0.579 54.139 54.840 -0.204 0.000 0.842 115 L CB 1.888 43.506 42.059 -0.736 0.000 1.239 115 L HN 0.549 nan 8.230 nan 0.000 0.406 116 Q N 3.374 123.369 119.800 0.325 0.000 2.418 116 Q HA 0.743 5.083 4.340 -0.001 0.000 0.282 116 Q C -1.696 174.540 176.000 0.392 0.000 1.044 116 Q CA -0.929 55.092 55.803 0.363 0.000 0.813 116 Q CB 2.986 31.904 28.738 0.299 0.000 1.428 116 Q HN 0.534 nan 8.270 nan 0.000 0.402 117 I N 1.687 122.423 120.570 0.277 0.000 2.406 117 I HA 0.492 4.662 4.170 -0.001 0.000 0.290 117 I C -0.931 175.269 176.117 0.138 0.000 0.999 117 I CA -1.176 60.218 61.300 0.157 0.000 1.124 117 I CB 2.171 40.218 38.000 0.079 0.000 1.289 117 I HN 0.428 nan 8.210 nan 0.000 0.441 118 V N 7.675 127.632 119.914 0.071 0.000 2.487 118 V HA 0.414 4.533 4.120 -0.001 0.000 0.298 118 V C -2.314 173.810 176.094 0.050 0.000 1.028 118 V CA -1.789 60.507 62.300 -0.007 0.000 0.860 118 V CB 1.820 33.625 31.823 -0.030 0.000 0.991 118 V HN 0.546 nan 8.190 nan 0.000 0.427 119 P HA 0.301 nan 4.420 nan 0.000 0.282 119 P C -0.802 176.610 177.300 0.187 0.000 1.262 119 P CA -0.088 63.084 63.100 0.120 0.000 0.773 119 P CB 0.734 32.502 31.700 0.112 0.000 0.879 120 F N 4.050 123.968 119.950 -0.053 0.000 2.505 120 F HA 0.164 4.691 4.527 -0.001 0.000 0.383 120 F C 0.892 176.595 175.800 -0.161 0.000 1.509 120 F CA -0.614 57.297 58.000 -0.149 0.000 1.101 120 F CB -0.055 38.807 39.000 -0.230 0.000 1.367 120 F HN 0.159 nan 8.300 nan 0.000 0.523 121 N N -0.845 117.774 118.700 -0.136 0.000 2.415 121 N HA 0.010 4.750 4.740 -0.001 0.000 0.174 121 N C 0.032 175.397 175.510 -0.241 0.000 1.048 121 N CA 0.368 53.319 53.050 -0.166 0.000 0.895 121 N CB -0.063 38.390 38.487 -0.056 0.000 1.036 121 N HN 0.280 nan 8.380 nan 0.000 0.449 122 D N 0.501 120.771 120.400 -0.216 0.000 2.456 122 D HA 0.268 4.907 4.640 -0.001 0.000 0.219 122 D C 0.507 176.626 176.300 -0.301 0.000 1.126 122 D CA -0.268 53.618 54.000 -0.190 0.000 0.890 122 D CB 0.692 41.438 40.800 -0.091 0.000 1.025 122 D HN 0.051 nan 8.370 nan 0.000 0.511 123 R N 2.375 122.640 120.500 -0.393 0.000 2.279 123 R HA 0.076 4.416 4.340 -0.001 0.000 0.195 123 R C 0.082 176.205 176.300 -0.294 0.000 0.905 123 R CA -0.390 55.323 56.100 -0.644 0.000 1.044 123 R CB 0.241 30.027 30.300 -0.857 0.000 1.056 123 R HN 0.436 nan 8.270 nan 0.000 0.535 124 Y N 2.509 122.668 120.300 -0.235 0.000 2.721 124 Y HA -0.173 4.376 4.550 -0.001 0.000 0.329 124 Y C 0.684 176.528 175.900 -0.094 0.000 1.211 124 Y CA 0.570 58.585 58.100 -0.142 0.000 1.512 124 Y CB 0.209 38.604 38.460 -0.108 0.000 1.249 124 Y HN 0.215 nan 8.280 nan 0.000 0.549 125 N N 2.276 120.628 118.700 -0.579 0.000 2.828 125 N HA -0.273 4.467 4.740 -0.001 0.000 0.248 125 N C -1.130 174.300 175.510 -0.133 0.000 1.044 125 N CA 1.475 54.314 53.050 -0.352 0.000 0.851 125 N CB -0.646 37.730 38.487 -0.185 0.000 1.136 125 N HN 0.793 nan 8.380 nan 0.000 0.572 126 R N -0.787 119.659 120.500 -0.090 0.000 2.854 126 R HA 0.718 5.057 4.340 -0.001 0.000 0.271 126 R C -0.112 176.264 176.300 0.127 0.000 0.996 126 R CA -0.190 55.931 56.100 0.034 0.000 0.961 126 R CB 1.640 32.004 30.300 0.106 0.000 1.182 126 R HN 0.281 nan 8.270 nan 0.000 0.479 127 T N -1.716 112.894 114.554 0.093 0.000 2.916 127 T HA 0.589 4.939 4.350 -0.001 0.000 0.292 127 T C -0.344 174.164 174.700 -0.320 0.000 1.055 127 T CA -0.785 61.299 62.100 -0.027 0.000 1.009 127 T CB 1.422 70.233 68.868 -0.095 0.000 1.118 127 T HN 0.430 nan 8.240 nan 0.000 0.497 128 I N 2.512 122.737 120.570 -0.575 0.000 2.441 128 I HA 0.457 4.627 4.170 -0.001 0.000 0.295 128 I C -2.377 173.575 176.117 -0.276 0.000 0.994 128 I CA -3.066 57.850 61.300 -0.641 0.000 1.144 128 I CB 2.665 40.057 38.000 -1.013 0.000 1.314 128 I HN 0.489 nan 8.210 nan 0.000 0.445 129 P HA 0.140 nan 4.420 nan 0.000 0.281 129 P C -1.139 176.197 177.300 0.059 0.000 1.252 129 P CA -0.113 62.973 63.100 -0.023 0.000 0.778 129 P CB 1.298 32.993 31.700 -0.009 0.000 0.895 130 V N 3.405 123.429 119.914 0.185 0.000 2.409 130 V HA 0.498 4.617 4.120 -0.001 0.000 0.290 130 V C 0.533 176.871 176.094 0.407 0.000 1.017 130 V CA -0.766 61.729 62.300 0.324 0.000 0.841 130 V CB 1.329 33.420 31.823 0.446 0.000 1.003 130 V HN 0.715 nan 8.190 nan 0.000 0.426 131 A N 4.002 126.942 122.820 0.199 0.000 2.272 131 A HA 0.480 4.800 4.320 -0.001 0.000 0.275 131 A C 1.363 178.795 177.584 -0.254 0.000 1.096 131 A CA -0.185 51.874 52.037 0.037 0.000 0.822 131 A CB 0.450 19.442 19.000 -0.013 0.000 1.088 131 A HN 0.878 nan 8.150 nan 0.000 0.495 132 K N -0.578 119.340 120.400 -0.802 0.000 2.074 132 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 132 K C 0.533 176.698 176.600 -0.724 0.000 1.048 132 K CA 1.886 57.424 56.287 -1.248 0.000 0.926 132 K CB -0.192 31.566 32.500 -1.236 0.000 0.713 132 K HN 0.812 nan 8.250 nan 0.000 0.444 133 H N 0.348 119.294 119.070 -0.206 0.000 2.487 133 H HA 0.139 4.695 4.556 -0.000 0.000 0.290 133 H C -0.606 174.676 175.328 -0.076 0.000 1.081 133 H CA -0.315 55.675 56.048 -0.098 0.000 1.116 133 H CB 0.124 29.844 29.762 -0.070 0.000 1.560 133 H HN 0.148 nan 8.280 nan 0.000 0.548 134 D N 1.623 121.999 120.400 -0.039 0.000 2.434 134 D HA 0.089 4.728 4.640 -0.001 0.000 0.252 134 D C 0.429 176.590 176.300 -0.232 0.000 1.185 134 D CA 0.417 54.312 54.000 -0.175 0.000 0.886 134 D CB 0.974 41.644 40.800 -0.217 0.000 1.148 134 D HN 0.242 nan 8.370 nan 0.000 0.483 135 I N 2.816 123.202 120.570 -0.308 0.000 2.412 135 I HA 0.309 4.478 4.170 -0.001 0.000 0.296 135 I C -0.154 175.682 176.117 -0.468 0.000 0.987 135 I CA -0.767 60.398 61.300 -0.224 0.000 1.180 135 I CB 1.088 39.026 38.000 -0.104 0.000 1.340 135 I HN 0.099 nan 8.210 nan 0.000 0.455 136 F N 5.751 125.673 119.950 -0.047 0.000 2.443 136 F HA 0.566 5.092 4.527 -0.001 0.000 0.335 136 F C 0.038 175.768 175.800 -0.116 0.000 1.104 136 F CA -0.584 57.361 58.000 -0.091 0.000 1.013 136 F CB 1.286 40.220 39.000 -0.109 0.000 1.136 136 F HN 0.129 nan 8.300 nan 0.000 0.470 137 I N 3.301 123.876 120.570 0.008 0.000 2.382 137 I HA 0.540 4.709 4.170 -0.001 0.000 0.285 137 I C -0.175 175.900 176.117 -0.069 0.000 1.007 137 I CA -0.660 60.617 61.300 -0.039 0.000 1.142 137 I CB 1.203 39.151 38.000 -0.087 0.000 1.289 137 I HN 0.658 nan 8.210 nan 0.000 0.453 138 A N 4.435 127.201 122.820 -0.090 0.000 2.282 138 A HA 0.805 5.125 4.320 -0.001 0.000 0.319 138 A C 0.623 178.169 177.584 -0.064 0.000 1.121 138 A CA -0.031 51.889 52.037 -0.195 0.000 0.836 138 A CB 0.936 19.658 19.000 -0.465 0.000 1.146 138 A HN 0.803 nan 8.150 nan 0.000 0.494 139 T N -0.985 113.497 114.554 -0.119 0.000 3.216 139 T HA 0.591 4.941 4.350 -0.001 0.000 0.167 139 T C 1.038 175.700 174.700 -0.064 0.000 0.905 139 T CA 0.589 62.670 62.100 -0.032 0.000 1.042 139 T CB -0.861 67.951 68.868 -0.094 0.000 1.787 139 T HN 1.606 nan 8.240 nan 0.000 0.355 140 A N 2.196 124.795 122.820 -0.367 0.000 2.466 140 A HA 0.366 4.685 4.320 -0.001 0.000 0.238 140 A C 1.381 178.599 177.584 -0.609 0.000 1.074 140 A CA 0.037 51.667 52.037 -0.678 0.000 0.774 140 A CB -0.425 17.600 19.000 -1.625 0.000 1.015 140 A HN 0.851 nan 8.150 nan 0.000 0.498 141 W N 1.047 122.136 121.300 -0.352 0.000 2.350 141 W HA -0.211 4.449 4.660 -0.001 0.000 0.289 141 W C 1.381 177.844 176.519 -0.094 0.000 1.215 141 W CA 1.361 58.663 57.345 -0.073 0.000 1.236 141 W CB -1.018 28.458 29.460 0.027 0.000 1.130 141 W HN 0.927 nan 8.180 nan 0.000 0.541 142 W N 3.198 123.905 121.300 -0.988 0.000 2.519 142 W HA -0.026 4.634 4.660 -0.000 0.000 0.266 142 W C 2.428 178.691 176.519 -0.428 0.000 1.253 142 W CA 2.612 59.359 57.345 -0.997 0.000 1.274 142 W CB -1.538 27.152 29.460 -1.283 0.000 1.114 142 W HN -0.108 nan 8.180 nan 0.000 0.596 143 T N -1.244 112.943 114.554 -0.612 0.000 2.857 143 T HA 0.034 4.384 4.350 -0.001 0.000 0.266 143 T C 1.976 176.416 174.700 -0.432 0.000 1.048 143 T CA 1.609 63.434 62.100 -0.459 0.000 1.139 143 T CB -0.776 67.819 68.868 -0.455 0.000 0.874 143 T HN 0.239 nan 8.240 nan 0.000 0.455 144 A N 0.097 122.642 122.820 -0.459 0.000 1.969 144 A HA 0.060 4.380 4.320 -0.001 0.000 0.218 144 A C 2.157 179.533 177.584 -0.347 0.000 1.169 144 A CA 1.337 53.025 52.037 -0.583 0.000 0.635 144 A CB -1.174 17.149 19.000 -1.128 0.000 0.810 144 A HN 0.633 nan 8.150 nan 0.000 0.445 145 Y N 0.574 120.722 120.300 -0.253 0.000 2.200 145 Y HA -0.042 4.508 4.550 -0.001 0.000 0.290 145 Y C 2.604 178.378 175.900 -0.211 0.000 1.137 145 Y CA 1.095 59.123 58.100 -0.119 0.000 1.163 145 Y CB -0.425 38.106 38.460 0.119 0.000 0.988 145 Y HN 0.302 nan 8.280 nan 0.000 0.518 146 A N 0.318 123.087 122.820 -0.084 0.000 1.898 146 A HA -0.061 4.258 4.320 -0.001 0.000 0.216 146 A C 2.426 179.706 177.584 -0.506 0.000 1.181 146 A CA 1.697 53.537 52.037 -0.327 0.000 0.620 146 A CB -1.470 17.084 19.000 -0.744 0.000 0.819 146 A HN 0.563 nan 8.150 nan 0.000 0.442 147 A N -0.419 122.062 122.820 -0.564 0.000 1.883 147 A HA -0.263 4.057 4.320 -0.001 0.000 0.217 147 A C 2.102 179.400 177.584 -0.477 0.000 1.186 147 A CA 1.844 53.516 52.037 -0.608 0.000 0.624 147 A CB -0.713 18.005 19.000 -0.470 0.000 0.822 147 A HN 0.641 nan 8.150 nan 0.000 0.444 148 Q N -0.908 118.595 119.800 -0.495 0.000 2.181 148 Q HA -0.180 4.160 4.340 -0.001 0.000 0.205 148 Q C 2.292 178.129 176.000 -0.270 0.000 0.980 148 Q CA 1.700 57.172 55.803 -0.552 0.000 0.862 148 Q CB -0.143 28.064 28.738 -0.884 0.000 0.905 148 Q HN 0.641 nan 8.270 nan 0.000 0.429 149 R N 0.057 120.405 120.500 -0.254 0.000 2.075 149 R HA -0.002 4.338 4.340 -0.001 0.000 0.226 149 R C 2.176 178.453 176.300 -0.038 0.000 1.114 149 R CA 0.949 56.980 56.100 -0.116 0.000 0.972 149 R CB -0.150 30.085 30.300 -0.109 0.000 0.869 149 R HN 0.207 nan 8.270 nan 0.000 0.437 150 I N 0.154 120.632 120.570 -0.153 0.000 2.151 150 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 150 I C 2.121 178.312 176.117 0.123 0.000 1.080 150 I CA 1.272 62.515 61.300 -0.096 0.000 1.339 150 I CB -0.329 37.381 38.000 -0.483 0.000 1.039 150 I HN -0.004 nan 8.210 nan 0.000 0.409 151 V N -0.061 119.864 119.914 0.019 0.000 2.332 151 V HA -0.322 3.798 4.120 -0.001 0.000 0.248 151 V C 2.625 178.825 176.094 0.177 0.000 1.055 151 V CA 2.313 64.698 62.300 0.141 0.000 1.038 151 V CB -0.494 31.397 31.823 0.112 0.000 0.651 151 V HN 0.497 nan 8.190 nan 0.000 0.450 152 S N -1.538 114.254 115.700 0.153 0.000 2.368 152 S HA -0.266 4.204 4.470 -0.001 0.000 0.224 152 S C 1.677 176.366 174.600 0.149 0.000 1.029 152 S CA 1.844 60.128 58.200 0.141 0.000 0.988 152 S CB -0.498 62.776 63.200 0.123 0.000 0.838 152 S HN 0.732 nan 8.310 nan 0.000 0.462 153 W N 1.972 123.284 121.300 0.019 0.000 2.335 153 W HA -0.163 4.496 4.660 -0.001 0.000 0.311 153 W C 2.473 179.016 176.519 0.039 0.000 1.213 153 W CA 1.946 59.301 57.345 0.016 0.000 1.274 153 W CB -0.704 28.761 29.460 0.008 0.000 1.148 153 W HN 0.397 nan 8.180 nan 0.000 0.498 154 Q N -0.092 119.837 119.800 0.216 0.000 2.050 154 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 154 Q C 2.506 178.517 176.000 0.019 0.000 0.980 154 Q CA 2.276 58.144 55.803 0.108 0.000 0.840 154 Q CB -0.675 28.305 28.738 0.405 0.000 0.898 154 Q HN 0.293 nan 8.270 nan 0.000 0.424 155 S N 0.238 115.968 115.700 0.051 0.000 2.374 155 S HA -0.199 4.270 4.470 -0.001 0.000 0.227 155 S C 1.361 175.927 174.600 -0.057 0.000 1.037 155 S CA 1.862 60.077 58.200 0.026 0.000 1.024 155 S CB -0.306 62.926 63.200 0.053 0.000 0.861 155 S HN 0.444 nan 8.310 nan 0.000 0.456 156 D N 0.363 120.681 120.400 -0.136 0.000 2.120 156 D HA 0.000 4.640 4.640 -0.001 0.000 0.202 156 D C 2.198 178.319 176.300 -0.298 0.000 0.972 156 D CA 1.632 55.526 54.000 -0.177 0.000 0.837 156 D CB -1.047 39.662 40.800 -0.151 0.000 0.989 156 D HN 0.455 nan 8.370 nan 0.000 0.469 157 T N 0.167 114.380 114.554 -0.568 0.000 2.720 157 T HA -0.186 4.164 4.350 -0.001 0.000 0.268 157 T C 1.632 175.961 174.700 -0.618 0.000 1.037 157 T CA 1.162 62.795 62.100 -0.778 0.000 1.144 157 T CB -0.408 67.560 68.868 -1.500 0.000 0.864 157 T HN 0.215 nan 8.240 nan 0.000 0.444 158 Y N 0.586 120.706 120.300 -0.300 0.000 2.462 158 Y HA 0.421 4.971 4.550 -0.000 0.000 0.261 158 Y C 1.783 177.605 175.900 -0.131 0.000 1.146 158 Y CA -0.454 57.529 58.100 -0.194 0.000 1.283 158 Y CB -0.140 38.208 38.460 -0.187 0.000 1.090 158 Y HN 0.324 nan 8.280 nan 0.000 0.526 159 G N 1.946 110.741 108.800 -0.009 0.000 2.314 159 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.292 159 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.292 159 G C -0.058 174.853 174.900 0.020 0.000 1.059 159 G CA 0.572 45.668 45.100 -0.007 0.000 0.982 159 G HN 0.507 nan 8.290 nan 0.000 0.505 160 I N -3.402 117.187 120.570 0.030 0.000 2.785 160 I HA 0.797 4.966 4.170 -0.001 0.000 0.302 160 I C -2.399 173.742 176.117 0.041 0.000 1.069 160 I CA -3.477 57.844 61.300 0.035 0.000 1.045 160 I CB 1.919 39.933 38.000 0.023 0.000 1.236 160 I HN -0.127 nan 8.210 nan 0.000 0.429 161 P HA 0.225 nan 4.420 nan 0.000 0.267 161 P C -2.526 174.819 177.300 0.075 0.000 1.200 161 P CA -0.688 62.446 63.100 0.056 0.000 0.772 161 P CB -0.346 31.389 31.700 0.057 0.000 0.855 162 P HA 0.025 nan 4.420 nan 0.000 0.263 162 P C -0.235 177.145 177.300 0.134 0.000 1.195 162 P CA 0.490 63.662 63.100 0.119 0.000 0.762 162 P CB 0.159 31.936 31.700 0.128 0.000 0.799 163 N N 2.574 121.364 118.700 0.151 0.000 2.482 163 N HA 0.072 4.811 4.740 -0.001 0.000 0.260 163 N C 0.256 175.873 175.510 0.178 0.000 1.236 163 N CA 0.019 53.165 53.050 0.159 0.000 0.938 163 N CB 0.420 39.007 38.487 0.165 0.000 1.128 163 N HN 0.285 nan 8.380 nan 0.000 0.448 164 K N 1.185 121.684 120.400 0.166 0.000 2.448 164 K HA 0.188 4.507 4.320 -0.001 0.000 0.278 164 K C 0.050 176.752 176.600 0.171 0.000 1.009 164 K CA 0.182 56.576 56.287 0.178 0.000 0.995 164 K CB 0.479 33.076 32.500 0.161 0.000 0.917 164 K HN 0.412 nan 8.250 nan 0.000 0.481 165 I N 3.484 124.167 120.570 0.188 0.000 2.428 165 I HA 0.164 4.333 4.170 -0.001 0.000 0.296 165 I C -0.538 175.666 176.117 0.144 0.000 0.985 165 I CA -0.986 60.397 61.300 0.139 0.000 1.260 165 I CB 1.089 39.129 38.000 0.066 0.000 1.389 165 I HN 0.319 nan 8.210 nan 0.000 0.484 166 L N 7.195 128.479 121.223 0.102 0.000 2.287 166 L HA 0.392 4.732 4.340 -0.001 0.000 0.287 166 L C -1.339 175.615 176.870 0.140 0.000 1.022 166 L CA -0.287 54.624 54.840 0.118 0.000 0.814 166 L CB 0.738 42.849 42.059 0.086 0.000 1.217 166 L HN 0.370 nan 8.230 nan 0.000 0.420 167 Y N 6.433 126.721 120.300 -0.021 0.000 2.388 167 Y HA 0.482 5.032 4.550 -0.001 0.000 0.328 167 Y C -0.417 175.414 175.900 -0.116 0.000 0.963 167 Y CA -1.826 56.241 58.100 -0.055 0.000 1.240 167 Y CB 0.944 39.385 38.460 -0.031 0.000 1.118 167 Y HN 0.513 nan 8.280 nan 0.000 0.484 168 I N 8.009 128.742 120.570 0.272 0.000 2.294 168 I HA 0.192 4.362 4.170 -0.001 0.000 0.295 168 I C -0.252 175.899 176.117 0.057 0.000 1.098 168 I CA 0.112 61.498 61.300 0.144 0.000 1.277 168 I CB 0.091 38.214 38.000 0.205 0.000 1.434 168 I HN 0.407 nan 8.210 nan 0.000 0.498 169 I N 6.747 127.176 120.570 -0.236 0.000 2.297 169 I HA 0.136 4.305 4.170 -0.001 0.000 0.291 169 I C 1.103 177.199 176.117 -0.035 0.000 1.033 169 I CA -0.009 61.109 61.300 -0.303 0.000 1.253 169 I CB 0.875 38.408 38.000 -0.778 0.000 1.396 169 I HN 0.624 nan 8.210 nan 0.000 0.476 170 Q N 3.104 122.967 119.800 0.106 0.000 2.352 170 Q HA 0.189 4.528 4.340 -0.001 0.000 0.212 170 Q C -0.121 175.995 176.000 0.194 0.000 0.888 170 Q CA 0.380 56.296 55.803 0.187 0.000 0.934 170 Q CB 0.936 29.814 28.738 0.234 0.000 1.093 170 Q HN 0.620 nan 8.270 nan 0.000 0.523 171 D N -1.210 119.314 120.400 0.206 0.000 2.692 171 D HA 0.118 4.757 4.640 -0.001 0.000 0.290 171 D C -1.687 174.775 176.300 0.269 0.000 1.281 171 D CA -0.795 53.342 54.000 0.227 0.000 0.804 171 D CB 1.155 42.116 40.800 0.269 0.000 1.331 171 D HN -0.120 nan 8.370 nan 0.000 0.432 172 F N 2.278 122.284 119.950 0.094 0.000 2.541 172 F HA 0.199 4.726 4.527 -0.001 0.000 0.347 172 F C 1.540 177.199 175.800 -0.234 0.000 1.242 172 F CA 0.240 58.286 58.000 0.076 0.000 1.123 172 F CB 0.104 39.045 39.000 -0.099 0.000 1.354 172 F HN 0.271 nan 8.300 nan 0.000 0.621 173 E N 4.503 124.407 120.200 -0.493 0.000 2.268 173 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 173 E C -0.822 175.283 176.600 -0.825 0.000 0.995 173 E CA 0.659 56.484 56.400 -0.959 0.000 0.836 173 E CB -0.733 28.798 29.700 -0.281 0.000 0.763 173 E HN 0.541 nan 8.360 nan 0.000 0.491 174 P HA -0.139 nan 4.420 nan 0.000 0.219 174 P C 1.348 178.393 177.300 -0.425 0.000 1.146 174 P CA 1.444 63.950 63.100 -0.989 0.000 0.808 174 P CB -0.207 30.400 31.700 -1.823 0.000 0.779 175 G N -1.446 107.176 108.800 -0.296 0.000 2.586 175 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.215 175 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.215 175 G C 0.704 175.717 174.900 0.189 0.000 1.128 175 G CA 0.089 45.274 45.100 0.142 0.000 0.774 175 G HN 0.167 nan 8.290 nan 0.000 0.543 176 F N -0.217 119.680 119.950 -0.089 0.000 2.802 176 F HA 0.316 4.842 4.527 -0.001 0.000 0.300 176 F C 0.089 175.570 175.800 -0.532 0.000 1.168 176 F CA -1.031 56.767 58.000 -0.337 0.000 1.433 176 F CB -0.826 37.878 39.000 -0.492 0.000 1.115 176 F HN 0.073 nan 8.300 nan 0.000 0.582 177 Y N -0.790 119.688 120.300 0.297 0.000 2.545 177 Y HA 0.369 4.918 4.550 -0.001 0.000 0.348 177 Y C 0.294 176.354 175.900 0.265 0.000 1.002 177 Y CA -2.172 56.086 58.100 0.263 0.000 1.039 177 Y CB 0.791 39.401 38.460 0.250 0.000 1.271 177 Y HN -0.080 nan 8.280 nan 0.000 0.467 178 Q N 0.646 120.633 119.800 0.313 0.000 2.474 178 Q HA 0.042 4.381 4.340 -0.001 0.000 0.256 178 Q C -0.849 175.281 176.000 0.217 0.000 1.048 178 Q CA -0.514 55.382 55.803 0.154 0.000 0.922 178 Q CB 0.673 29.474 28.738 0.106 0.000 1.288 178 Q HN 0.613 nan 8.270 nan 0.000 0.484 179 W N 2.266 123.512 121.300 -0.090 0.000 2.534 179 W HA 0.092 4.752 4.660 -0.001 0.000 0.340 179 W C 0.113 176.595 176.519 -0.061 0.000 1.352 179 W CA 0.813 58.001 57.345 -0.261 0.000 1.305 179 W CB -0.824 28.473 29.460 -0.271 0.000 1.299 179 W HN 0.858 nan 8.180 nan 0.000 0.572 180 S N 0.080 115.900 115.700 0.201 0.000 2.643 180 S HA 0.275 4.745 4.470 -0.001 0.000 0.266 180 S C 0.565 175.207 174.600 0.071 0.000 1.130 180 S CA -0.350 57.928 58.200 0.129 0.000 0.817 180 S CB 0.914 64.201 63.200 0.145 0.000 1.107 180 S HN 0.102 nan 8.310 nan 0.000 0.471 181 S N 0.738 116.446 115.700 0.013 0.000 2.359 181 S HA -0.178 4.291 4.470 -0.001 0.000 0.224 181 S C 1.789 176.310 174.600 -0.131 0.000 1.035 181 S CA 2.142 60.322 58.200 -0.034 0.000 1.018 181 S CB -0.680 62.502 63.200 -0.030 0.000 0.876 181 S HN 0.706 nan 8.310 nan 0.000 0.448 182 Q N -0.148 119.514 119.800 -0.230 0.000 2.124 182 Q HA -0.062 4.277 4.340 -0.001 0.000 0.202 182 Q C 1.823 177.361 176.000 -0.770 0.000 0.977 182 Q CA 1.353 56.807 55.803 -0.581 0.000 0.850 182 Q CB -0.539 27.631 28.738 -0.947 0.000 0.901 182 Q HN 0.677 nan 8.270 nan 0.000 0.429 183 Y N 0.431 120.451 120.300 -0.466 0.000 2.097 183 Y HA -0.282 4.267 4.550 -0.001 0.000 0.282 183 Y C 2.077 177.809 175.900 -0.280 0.000 1.152 183 Y CA 1.881 59.844 58.100 -0.228 0.000 1.136 183 Y CB -0.375 38.143 38.460 0.096 0.000 0.975 183 Y HN 0.076 nan 8.280 nan 0.000 0.498 184 V N -1.614 118.337 119.914 0.063 0.000 2.453 184 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 184 V C 2.158 178.154 176.094 -0.164 0.000 1.048 184 V CA 1.819 64.133 62.300 0.024 0.000 1.049 184 V CB -1.141 30.721 31.823 0.065 0.000 0.672 184 V HN 0.440 nan 8.190 nan 0.000 0.457 185 L N 1.037 122.089 121.223 -0.286 0.000 2.046 185 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 185 L C 3.096 179.586 176.870 -0.634 0.000 1.077 185 L CA 1.847 56.499 54.840 -0.313 0.000 0.747 185 L CB -1.025 40.840 42.059 -0.324 0.000 0.896 185 L HN 0.415 nan 8.230 nan 0.000 0.432 186 A N -0.409 121.591 122.820 -1.367 0.000 1.883 186 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 186 A C 2.308 179.392 177.584 -0.833 0.000 1.186 186 A CA 1.965 53.168 52.037 -1.391 0.000 0.624 186 A CB -0.588 17.421 19.000 -1.652 0.000 0.822 186 A HN 0.453 nan 8.150 nan 0.000 0.444 187 E N 0.167 119.970 120.200 -0.661 0.000 2.153 187 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 187 E C 2.221 178.680 176.600 -0.235 0.000 0.988 187 E CA 1.244 57.387 56.400 -0.429 0.000 0.811 187 E CB -0.102 29.543 29.700 -0.093 0.000 0.746 187 E HN 0.776 nan 8.360 nan 0.000 0.466 188 S N 0.011 115.632 115.700 -0.131 0.000 2.442 188 S HA -0.171 4.299 4.470 -0.001 0.000 0.236 188 S C 2.116 176.743 174.600 0.044 0.000 1.007 188 S CA 1.665 59.877 58.200 0.021 0.000 0.965 188 S CB -0.824 62.426 63.200 0.083 0.000 0.773 188 S HN 0.375 nan 8.310 nan 0.000 0.504 189 T N -1.515 113.010 114.554 -0.048 0.000 2.915 189 T HA -0.067 4.282 4.350 -0.001 0.000 0.269 189 T C 1.344 176.209 174.700 0.274 0.000 1.071 189 T CA 0.834 62.977 62.100 0.072 0.000 1.132 189 T CB -0.738 68.210 68.868 0.133 0.000 0.878 189 T HN 0.527 nan 8.240 nan 0.000 0.479 190 Y N 1.183 121.633 120.300 0.250 0.000 2.523 190 Y HA 0.461 5.011 4.550 -0.000 0.000 0.279 190 Y C 2.271 178.205 175.900 0.056 0.000 1.139 190 Y CA -0.760 57.430 58.100 0.150 0.000 1.296 190 Y CB -0.114 38.217 38.460 -0.216 0.000 1.045 190 Y HN 0.263 nan 8.280 nan 0.000 0.538 191 K N -0.843 119.712 120.400 0.259 0.000 2.354 191 K HA -0.001 4.318 4.320 -0.001 0.000 0.194 191 K C -0.130 176.564 176.600 0.156 0.000 1.038 191 K CA -0.297 56.117 56.287 0.211 0.000 1.052 191 K CB 0.045 32.670 32.500 0.209 0.000 0.861 191 K HN 0.103 nan 8.250 nan 0.000 0.535 192 Y N 2.568 122.908 120.300 0.067 0.000 2.987 192 Y HA -0.239 4.311 4.550 -0.001 0.000 0.339 192 Y C 0.839 176.763 175.900 0.041 0.000 1.272 192 Y CA 0.877 59.006 58.100 0.049 0.000 1.562 192 Y CB 0.436 38.940 38.460 0.073 0.000 1.253 192 Y HN -0.089 nan 8.280 nan 0.000 0.604 193 R N 3.956 124.092 120.500 -0.607 0.000 2.397 193 R HA 0.191 4.530 4.340 -0.001 0.000 0.241 193 R C 0.813 176.788 176.300 -0.543 0.000 0.914 193 R CA 0.348 56.195 56.100 -0.422 0.000 1.071 193 R CB 0.413 30.577 30.300 -0.226 0.000 1.116 193 R HN 0.845 nan 8.270 nan 0.000 0.524 194 G N 2.112 110.202 108.800 -1.183 0.000 2.616 194 G HA2 0.257 4.216 3.960 -0.001 0.000 0.268 194 G HA3 0.257 4.216 3.960 -0.001 0.000 0.268 194 G C -2.516 172.300 174.900 -0.140 0.000 1.213 194 G CA -1.006 43.730 45.100 -0.606 0.000 0.926 194 G HN -0.129 nan 8.290 nan 0.000 0.523 195 P HA 0.151 nan 4.420 nan 0.000 0.267 195 P C -0.638 176.857 177.300 0.324 0.000 1.209 195 P CA 0.485 63.697 63.100 0.188 0.000 0.763 195 P CB 0.660 32.458 31.700 0.163 0.000 0.816 196 Q N 3.081 123.081 119.800 0.333 0.000 2.281 196 Q HA 0.446 4.786 4.340 -0.001 0.000 0.263 196 Q C -1.488 174.727 176.000 0.357 0.000 0.989 196 Q CA -0.454 55.592 55.803 0.405 0.000 0.852 196 Q CB 1.267 30.364 28.738 0.600 0.000 1.337 196 Q HN 0.326 nan 8.270 nan 0.000 0.418 197 I N 2.769 123.493 120.570 0.256 0.000 2.336 197 I HA 0.591 4.761 4.170 -0.001 0.000 0.292 197 I C -0.050 176.070 176.117 0.005 0.000 0.991 197 I CA -0.727 60.675 61.300 0.171 0.000 1.227 197 I CB 1.679 39.807 38.000 0.213 0.000 1.366 197 I HN 0.644 nan 8.210 nan 0.000 0.466 198 A N 6.683 129.312 122.820 -0.318 0.000 2.290 198 A HA 0.671 4.990 4.320 -0.001 0.000 0.310 198 A C -0.450 176.744 177.584 -0.651 0.000 1.202 198 A CA -0.415 51.110 52.037 -0.854 0.000 0.837 198 A CB 0.829 18.641 19.000 -1.979 0.000 1.139 198 A HN 0.490 nan 8.150 nan 0.000 0.509 199 V N 3.710 123.301 119.914 -0.540 0.000 2.326 199 V HA 0.313 4.433 4.120 -0.001 0.000 0.281 199 V C -1.006 174.894 176.094 -0.323 0.000 1.015 199 V CA -0.253 61.886 62.300 -0.269 0.000 0.823 199 V CB 0.269 32.129 31.823 0.062 0.000 1.009 199 V HN 0.701 nan 8.190 nan 0.000 0.436 200 F N 2.872 122.724 119.950 -0.163 0.000 2.410 200 F HA 0.348 4.875 4.527 -0.001 0.000 0.348 200 F C 1.036 176.567 175.800 -0.447 0.000 1.106 200 F CA -0.559 57.275 58.000 -0.276 0.000 1.163 200 F CB 0.679 39.516 39.000 -0.271 0.000 1.129 200 F HN 0.394 nan 8.300 nan 0.000 0.516 201 N N 3.296 121.862 118.700 -0.223 0.000 2.421 201 N HA 0.145 4.885 4.740 -0.001 0.000 0.260 201 N C -0.602 174.836 175.510 -0.120 0.000 1.173 201 N CA 0.653 53.427 53.050 -0.460 0.000 0.960 201 N CB -0.095 38.473 38.487 0.135 0.000 1.273 201 N HN 0.802 nan 8.380 nan 0.000 0.497 202 S N 1.224 116.806 115.700 -0.197 0.000 2.978 202 S HA -0.135 4.334 4.470 -0.001 0.000 0.855 202 S C 0.764 175.287 174.600 -0.127 0.000 0.951 202 S CA 0.352 58.511 58.200 -0.067 0.000 1.377 202 S CB -0.863 62.201 63.200 -0.226 0.000 0.983 202 S HN 0.691 nan 8.310 nan 0.000 0.235 203 E N 1.853 121.903 120.200 -0.249 0.000 2.110 203 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 203 E C 1.874 178.249 176.600 -0.375 0.000 0.988 203 E CA 1.457 57.456 56.400 -0.670 0.000 0.804 203 E CB -0.274 28.967 29.700 -0.766 0.000 0.745 203 E HN 0.673 nan 8.360 nan 0.000 0.458 204 L N 0.381 121.509 121.223 -0.159 0.000 2.013 204 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 204 L C 2.661 179.481 176.870 -0.084 0.000 1.073 204 L CA 0.900 55.696 54.840 -0.074 0.000 0.753 204 L CB -0.474 41.570 42.059 -0.024 0.000 0.890 204 L HN 0.306 nan 8.230 nan 0.000 0.432 205 L N 0.096 121.248 121.223 -0.118 0.000 2.017 205 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 205 L C 2.588 179.272 176.870 -0.310 0.000 1.073 205 L CA 1.790 56.594 54.840 -0.060 0.000 0.745 205 L CB -0.595 41.471 42.059 0.012 0.000 0.894 205 L HN 0.134 nan 8.230 nan 0.000 0.432 206 K N -1.184 118.803 120.400 -0.688 0.000 2.034 206 K HA -0.275 4.045 4.320 -0.001 0.000 0.214 206 K C 2.200 178.503 176.600 -0.494 0.000 1.051 206 K CA 1.904 57.538 56.287 -1.088 0.000 0.931 206 K CB -0.196 31.881 32.500 -0.705 0.000 0.715 206 K HN 0.330 nan 8.250 nan 0.000 0.446 207 Q N -0.247 119.379 119.800 -0.290 0.000 2.096 207 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 207 Q C 1.923 177.889 176.000 -0.055 0.000 0.982 207 Q CA 1.725 57.440 55.803 -0.146 0.000 0.850 207 Q CB -0.571 28.100 28.738 -0.111 0.000 0.901 207 Q HN 0.515 nan 8.270 nan 0.000 0.422 208 Y N 0.000 120.237 120.300 -0.106 0.000 2.128 208 Y HA -0.281 4.269 4.550 -0.001 0.000 0.284 208 Y C 1.925 177.783 175.900 -0.070 0.000 1.154 208 Y CA 1.694 59.750 58.100 -0.073 0.000 1.149 208 Y CB -0.419 38.023 38.460 -0.029 0.000 0.976 208 Y HN 0.016 nan 8.280 nan 0.000 0.505 209 F N 0.614 120.521 119.950 -0.071 0.000 2.102 209 F HA -0.197 4.330 4.527 -0.000 0.000 0.298 209 F C 2.144 177.952 175.800 0.013 0.000 1.105 209 F CA 2.117 60.145 58.000 0.047 0.000 1.239 209 F CB -1.013 37.998 39.000 0.019 0.000 0.991 209 F HN 0.142 nan 8.300 nan 0.000 0.474 210 N N -0.077 118.681 118.700 0.096 0.000 2.149 210 N HA -0.210 4.529 4.740 -0.001 0.000 0.188 210 N C 1.377 176.844 175.510 -0.071 0.000 1.019 210 N CA 1.156 54.226 53.050 0.033 0.000 0.857 210 N CB -0.281 38.200 38.487 -0.011 0.000 0.997 210 N HN 0.192 nan 8.380 nan 0.000 0.426 211 N N 0.826 119.438 118.700 -0.147 0.000 2.223 211 N HA -0.077 4.663 4.740 -0.001 0.000 0.185 211 N C 0.977 176.314 175.510 -0.287 0.000 1.016 211 N CA 0.902 53.827 53.050 -0.209 0.000 0.863 211 N CB 0.046 38.391 38.487 -0.237 0.000 0.983 211 N HN 0.194 nan 8.380 nan 0.000 0.429 212 K N -0.389 119.775 120.400 -0.394 0.000 2.426 212 K HA 0.191 4.510 4.320 -0.001 0.000 0.193 212 K C 0.927 177.212 176.600 -0.525 0.000 1.028 212 K CA 0.380 56.363 56.287 -0.508 0.000 1.047 212 K CB -0.071 32.012 32.500 -0.695 0.000 0.821 212 K HN 0.241 nan 8.250 nan 0.000 0.513 213 G N 1.275 109.879 108.800 -0.326 0.000 2.132 213 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.234 213 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.234 213 G C -0.420 174.372 174.900 -0.180 0.000 0.989 213 G CA -0.267 44.700 45.100 -0.221 0.000 0.676 213 G HN 0.188 nan 8.290 nan 0.000 0.522 214 Y N 1.017 121.359 120.300 0.070 0.000 2.411 214 Y HA 0.425 4.974 4.550 -0.001 0.000 0.333 214 Y C 0.935 176.852 175.900 0.029 0.000 1.186 214 Y CA -0.495 57.653 58.100 0.081 0.000 1.381 214 Y CB 0.568 39.197 38.460 0.282 0.000 1.273 214 Y HN 0.130 nan 8.280 nan 0.000 0.546 215 N N 2.998 121.692 118.700 -0.010 0.000 2.361 215 N HA 0.490 5.230 4.740 -0.001 0.000 0.302 215 N C -1.431 173.873 175.510 -0.343 0.000 1.074 215 N CA -0.509 52.516 53.050 -0.042 0.000 0.850 215 N CB 1.551 40.038 38.487 0.000 0.000 1.228 215 N HN 0.394 nan 8.380 nan 0.000 0.491 216 F N -0.894 119.170 119.950 0.190 0.000 2.613 216 F HA 0.307 4.834 4.527 -0.001 0.000 0.314 216 F C 1.755 177.625 175.800 0.117 0.000 1.075 216 F CA -0.798 57.302 58.000 0.167 0.000 0.945 216 F CB 1.331 40.422 39.000 0.151 0.000 1.310 216 F HN 0.276 nan 8.300 nan 0.000 0.467 217 T N -0.822 113.914 114.554 0.304 0.000 2.720 217 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 217 T C -0.126 174.673 174.700 0.165 0.000 1.037 217 T CA 1.454 63.672 62.100 0.197 0.000 1.144 217 T CB -0.171 68.810 68.868 0.188 0.000 0.864 217 T HN 0.406 nan 8.240 nan 0.000 0.444 218 D N -0.084 120.418 120.400 0.171 0.000 2.661 218 D HA 0.403 5.043 4.640 -0.001 0.000 0.228 218 D C -1.091 175.169 176.300 -0.065 0.000 1.210 218 D CA -0.433 53.585 54.000 0.030 0.000 0.826 218 D CB 2.408 43.245 40.800 0.062 0.000 1.542 218 D HN 0.159 nan 8.370 nan 0.000 0.447 219 E N 0.947 120.980 120.200 -0.278 0.000 2.234 219 E HA 0.461 4.811 4.350 -0.001 0.000 0.266 219 E C -1.242 175.045 176.600 -0.521 0.000 0.877 219 E CA -0.609 55.655 56.400 -0.227 0.000 0.758 219 E CB 2.056 31.802 29.700 0.077 0.000 1.170 219 E HN 0.285 nan 8.360 nan 0.000 0.415 220 Y N 1.350 121.576 120.300 -0.124 0.000 2.581 220 Y HA 0.585 5.134 4.550 -0.001 0.000 0.345 220 Y C -0.524 175.326 175.900 -0.083 0.000 1.036 220 Y CA -1.130 56.801 58.100 -0.282 0.000 1.042 220 Y CB 1.515 39.455 38.460 -0.867 0.000 1.289 220 Y HN 0.469 nan 8.280 nan 0.000 0.471 221 F N 0.145 120.079 119.950 -0.026 0.000 2.631 221 F HA 0.840 5.367 4.527 -0.001 0.000 0.308 221 F C -1.891 174.094 175.800 0.309 0.000 1.097 221 F CA -1.946 56.086 58.000 0.054 0.000 0.952 221 F CB 1.303 40.324 39.000 0.035 0.000 1.307 221 F HN 0.261 nan 8.300 nan 0.000 0.450 222 F N -0.018 120.195 119.950 0.438 0.000 2.532 222 F HA 0.687 5.213 4.527 -0.001 0.000 0.321 222 F C -0.554 175.449 175.800 0.339 0.000 1.089 222 F CA -1.091 57.113 58.000 0.340 0.000 0.926 222 F CB 1.286 40.517 39.000 0.384 0.000 1.168 222 F HN 0.482 nan 8.300 nan 0.000 0.459 223 Q N 2.114 122.129 119.800 0.358 0.000 2.260 223 Q HA 0.402 4.742 4.340 -0.001 0.000 0.242 223 Q C -2.469 173.808 176.000 0.461 0.000 0.932 223 Q CA -1.895 54.060 55.803 0.253 0.000 0.891 223 Q CB 1.263 29.946 28.738 -0.091 0.000 1.222 223 Q HN 0.438 nan 8.270 nan 0.000 0.453 224 P HA 0.014 nan 4.420 nan 0.000 0.262 224 P C -0.613 177.136 177.300 0.749 0.000 1.182 224 P CA 0.587 64.166 63.100 0.797 0.000 0.761 224 P CB 0.442 32.673 31.700 0.885 0.000 0.795 225 K N 3.686 124.343 120.400 0.428 0.000 2.397 225 K HA 0.395 4.715 4.320 -0.001 0.000 0.253 225 K C -0.245 176.198 176.600 -0.261 0.000 0.932 225 K CA -1.070 55.237 56.287 0.033 0.000 0.795 225 K CB 1.586 34.082 32.500 -0.007 0.000 1.159 225 K HN 0.397 nan 8.250 nan 0.000 0.424 226 I N 3.780 123.815 120.570 -0.891 0.000 2.775 226 I HA -0.101 4.069 4.170 -0.001 0.000 0.290 226 I C 0.500 176.462 176.117 -0.259 0.000 1.203 226 I CA 0.205 61.055 61.300 -0.749 0.000 1.433 226 I CB 0.321 37.815 38.000 -0.843 0.000 1.354 226 I HN 0.671 nan 8.210 nan 0.000 0.579 227 N N 5.204 123.847 118.700 -0.095 0.000 2.359 227 N HA -0.099 4.641 4.740 -0.001 0.000 0.261 227 N C 1.092 176.591 175.510 -0.020 0.000 1.267 227 N CA 0.826 53.860 53.050 -0.026 0.000 0.864 227 N CB 1.035 39.551 38.487 0.048 0.000 1.063 227 N HN 0.753 nan 8.380 nan 0.000 0.474 228 T N 0.787 115.324 114.554 -0.028 0.000 2.833 228 T HA -0.130 4.220 4.350 -0.001 0.000 0.269 228 T C 1.660 176.362 174.700 0.002 0.000 1.054 228 T CA 1.648 63.729 62.100 -0.032 0.000 1.135 228 T CB -0.338 68.508 68.868 -0.036 0.000 0.869 228 T HN 0.508 nan 8.240 nan 0.000 0.466 229 T N 2.004 116.587 114.554 0.049 0.000 2.857 229 T HA 0.229 4.579 4.350 -0.001 0.000 0.266 229 T C 1.905 176.734 174.700 0.215 0.000 1.048 229 T CA 0.578 62.740 62.100 0.104 0.000 1.139 229 T CB -0.369 68.582 68.868 0.137 0.000 0.874 229 T HN 0.273 nan 8.240 nan 0.000 0.455 230 L N 0.828 122.182 121.223 0.218 0.000 2.046 230 L HA -0.098 4.242 4.340 -0.001 0.000 0.208 230 L C 2.734 179.808 176.870 0.339 0.000 1.077 230 L CA 1.371 56.409 54.840 0.330 0.000 0.747 230 L CB -0.474 41.733 42.059 0.247 0.000 0.896 230 L HN 0.221 nan 8.230 nan 0.000 0.432 231 K N 0.313 120.790 120.400 0.128 0.000 2.113 231 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 231 K C 1.720 178.306 176.600 -0.023 0.000 1.047 231 K CA 1.575 57.871 56.287 0.016 0.000 0.928 231 K CB -0.010 32.453 32.500 -0.062 0.000 0.716 231 K HN 0.324 nan 8.250 nan 0.000 0.446 232 N N -0.160 118.491 118.700 -0.083 0.000 2.443 232 N HA -0.158 4.581 4.740 -0.001 0.000 0.184 232 N C 0.700 175.992 175.510 -0.363 0.000 1.037 232 N CA 1.114 54.003 53.050 -0.269 0.000 0.896 232 N CB -0.084 38.143 38.487 -0.434 0.000 0.959 232 N HN 0.368 nan 8.380 nan 0.000 0.442 233 Y N -0.391 119.972 120.300 0.105 0.000 2.444 233 Y HA 0.344 4.894 4.550 -0.000 0.000 0.249 233 Y C 1.869 177.824 175.900 0.092 0.000 1.134 233 Y CA -0.514 57.677 58.100 0.151 0.000 1.261 233 Y CB 0.104 38.707 38.460 0.238 0.000 1.143 233 Y HN -0.055 nan 8.280 nan 0.000 0.523 234 I N 0.372 120.953 120.570 0.018 0.000 2.614 234 I HA -0.268 3.902 4.170 -0.001 0.000 0.258 234 I C 1.105 177.108 176.117 -0.191 0.000 1.189 234 I CA 1.269 62.364 61.300 -0.341 0.000 1.462 234 I CB 0.148 37.941 38.000 -0.344 0.000 1.092 234 I HN 0.205 nan 8.210 nan 0.000 0.442 235 N N 0.495 119.150 118.700 -0.075 0.000 2.280 235 N HA 0.029 4.768 4.740 -0.001 0.000 0.192 235 N C -0.097 175.409 175.510 -0.006 0.000 1.109 235 N CA 0.175 53.197 53.050 -0.047 0.000 0.855 235 N CB -0.112 38.349 38.487 -0.042 0.000 0.974 235 N HN 0.246 nan 8.380 nan 0.000 0.482 236 D N 1.093 121.514 120.400 0.036 0.000 2.361 236 D HA 0.059 4.699 4.640 -0.001 0.000 0.239 236 D C 0.493 176.830 176.300 0.061 0.000 1.200 236 D CA 0.350 54.394 54.000 0.073 0.000 0.915 236 D CB 0.980 41.872 40.800 0.153 0.000 1.170 236 D HN -0.069 nan 8.370 nan 0.000 0.444 237 K N 1.076 121.512 120.400 0.060 0.000 2.326 237 K HA 0.233 4.553 4.320 -0.001 0.000 0.275 237 K C 0.177 176.818 176.600 0.069 0.000 1.018 237 K CA 0.095 56.413 56.287 0.051 0.000 0.962 237 K CB 0.775 33.300 32.500 0.042 0.000 0.953 237 K HN 0.141 nan 8.250 nan 0.000 0.475 238 R N 2.333 122.871 120.500 0.064 0.000 2.437 238 R HA 0.126 4.466 4.340 -0.001 0.000 0.310 238 R C -0.792 175.550 176.300 0.070 0.000 0.955 238 R CA -0.871 55.279 56.100 0.082 0.000 0.851 238 R CB 1.581 31.939 30.300 0.096 0.000 1.161 238 R HN 0.365 nan 8.270 nan 0.000 0.446 239 Q N 3.096 122.939 119.800 0.073 0.000 2.560 239 Q HA 0.156 4.495 4.340 -0.001 0.000 0.238 239 Q C -0.975 175.080 176.000 0.091 0.000 1.079 239 Q CA -0.453 55.391 55.803 0.068 0.000 0.866 239 Q CB 0.571 29.340 28.738 0.052 0.000 1.153 239 Q HN 0.130 nan 8.270 nan 0.000 0.530 240 K N 2.302 122.776 120.400 0.124 0.000 2.412 240 K HA 0.160 4.480 4.320 -0.001 0.000 0.281 240 K C -0.329 176.407 176.600 0.227 0.000 1.027 240 K CA 0.202 56.607 56.287 0.197 0.000 0.989 240 K CB 0.662 33.325 32.500 0.271 0.000 0.935 240 K HN 0.634 nan 8.250 nan 0.000 0.475 241 E N 1.557 121.832 120.200 0.124 0.000 2.264 241 E HA 0.235 4.585 4.350 -0.001 0.000 0.260 241 E C -0.549 175.869 176.600 -0.304 0.000 0.961 241 E CA -0.885 55.493 56.400 -0.035 0.000 0.834 241 E CB 1.396 31.069 29.700 -0.045 0.000 1.230 241 E HN 0.156 nan 8.360 nan 0.000 0.412 242 K N 1.607 121.621 120.400 -0.643 0.000 2.243 242 K HA 0.239 4.558 4.320 -0.001 0.000 0.232 242 K C -0.660 175.654 176.600 -0.477 0.000 1.237 242 K CA 0.241 55.765 56.287 -1.273 0.000 1.161 242 K CB -0.496 30.988 32.500 -1.694 0.000 1.505 242 K HN 0.246 nan 8.250 nan 0.000 0.271 243 I N 2.531 123.074 120.570 -0.046 0.000 2.436 243 I HA 0.300 4.470 4.170 -0.001 0.000 0.289 243 I C -0.251 176.054 176.117 0.314 0.000 1.010 243 I CA -0.884 60.518 61.300 0.170 0.000 1.098 243 I CB 1.800 39.850 38.000 0.084 0.000 1.266 243 I HN 0.180 nan 8.210 nan 0.000 0.434 244 I N 6.758 127.499 120.570 0.285 0.000 2.304 244 I HA 0.233 4.403 4.170 -0.001 0.000 0.291 244 I C -0.585 175.583 176.117 0.085 0.000 1.018 244 I CA -0.511 60.856 61.300 0.112 0.000 1.260 244 I CB 1.298 39.267 38.000 -0.052 0.000 1.390 244 I HN 0.330 nan 8.210 nan 0.000 0.475 245 L N 8.712 129.982 121.223 0.078 0.000 2.282 245 L HA 0.555 4.894 4.340 -0.001 0.000 0.288 245 L C -0.648 176.279 176.870 0.095 0.000 1.033 245 L CA -0.212 54.687 54.840 0.098 0.000 0.807 245 L CB 1.392 43.520 42.059 0.115 0.000 1.209 245 L HN 0.281 nan 8.230 nan 0.000 0.423 246 V N 5.488 125.475 119.914 0.121 0.000 2.448 246 V HA 0.238 4.358 4.120 -0.001 0.000 0.295 246 V C -0.997 175.230 176.094 0.222 0.000 1.025 246 V CA -0.694 61.687 62.300 0.134 0.000 0.859 246 V CB 1.462 33.344 31.823 0.099 0.000 0.988 246 V HN 0.572 nan 8.190 nan 0.000 0.431 247 Y N 3.918 124.266 120.300 0.080 0.000 2.613 247 Y HA 0.575 5.125 4.550 -0.000 0.000 0.354 247 Y C 0.738 176.714 175.900 0.125 0.000 1.063 247 Y CA -0.992 57.153 58.100 0.076 0.000 1.384 247 Y CB 0.666 39.160 38.460 0.057 0.000 1.199 247 Y HN 0.645 nan 8.280 nan 0.000 0.517 248 G N 6.712 115.478 108.800 -0.056 0.000 2.428 248 G HA2 0.420 4.379 3.960 -0.001 0.000 0.320 248 G HA3 0.420 4.379 3.960 -0.001 0.000 0.320 248 G C -0.487 174.217 174.900 -0.325 0.000 1.098 248 G CA -0.873 44.274 45.100 0.078 0.000 0.984 248 G HN 0.650 nan 8.290 nan 0.000 0.444 249 R N 3.604 123.872 120.500 -0.387 0.000 2.547 249 R HA 0.183 4.522 4.340 -0.001 0.000 0.280 249 R C -2.088 173.947 176.300 -0.441 0.000 1.630 249 R CA -1.500 54.317 56.100 -0.471 0.000 1.470 249 R CB 2.310 32.312 30.300 -0.498 0.000 1.178 249 R HN 0.304 nan 8.270 nan 0.000 0.591 250 P HA -0.218 nan 4.420 nan 0.000 0.217 250 P C 1.346 178.490 177.300 -0.259 0.000 1.148 250 P CA 1.430 64.171 63.100 -0.598 0.000 0.828 250 P CB 0.347 31.604 31.700 -0.739 0.000 0.783 251 S N -2.018 113.545 115.700 -0.230 0.000 2.501 251 S HA 0.022 4.491 4.470 -0.001 0.000 0.220 251 S C 0.796 175.329 174.600 -0.112 0.000 0.997 251 S CA 0.088 58.207 58.200 -0.135 0.000 0.919 251 S CB -0.747 62.390 63.200 -0.105 0.000 0.778 251 S HN -0.112 nan 8.310 nan 0.000 0.523 252 V N 3.711 123.543 119.914 -0.137 0.000 2.270 252 V HA 0.324 4.444 4.120 -0.001 0.000 0.263 252 V C 0.825 176.870 176.094 -0.082 0.000 1.066 252 V CA -0.727 61.504 62.300 -0.114 0.000 0.857 252 V CB 0.848 32.602 31.823 -0.114 0.000 1.099 252 V HN 0.221 nan 8.190 nan 0.000 0.476 253 K N 3.094 123.452 120.400 -0.070 0.000 2.074 253 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 253 K C 1.952 178.545 176.600 -0.012 0.000 1.048 253 K CA 1.320 57.589 56.287 -0.030 0.000 0.926 253 K CB -0.169 32.317 32.500 -0.023 0.000 0.713 253 K HN 0.428 nan 8.250 nan 0.000 0.444 254 R N 0.791 121.277 120.500 -0.024 0.000 2.226 254 R HA -0.124 4.215 4.340 -0.001 0.000 0.246 254 R C 1.310 177.619 176.300 0.015 0.000 1.161 254 R CA 1.593 57.692 56.100 -0.003 0.000 0.997 254 R CB -0.260 30.037 30.300 -0.005 0.000 0.870 254 R HN 0.385 nan 8.270 nan 0.000 0.465 255 N N -0.594 118.117 118.700 0.018 0.000 2.336 255 N HA 0.142 4.882 4.740 -0.001 0.000 0.189 255 N C -0.109 175.438 175.510 0.061 0.000 1.113 255 N CA 0.398 53.480 53.050 0.053 0.000 0.858 255 N CB 0.798 39.303 38.487 0.030 0.000 0.970 255 N HN 0.142 nan 8.380 nan 0.000 0.471 256 A N 0.366 123.215 122.820 0.048 0.000 2.704 256 A HA -0.279 4.040 4.320 -0.001 0.000 0.299 256 A C 1.099 178.713 177.584 0.050 0.000 1.507 256 A CA 0.388 52.451 52.037 0.042 0.000 0.776 256 A CB -2.565 16.448 19.000 0.021 0.000 1.027 256 A HN 0.545 nan 8.150 nan 0.000 0.475 257 F N 1.393 121.295 119.950 -0.080 0.000 2.087 257 F HA -0.276 4.251 4.527 -0.001 0.000 0.299 257 F C 2.573 178.317 175.800 -0.093 0.000 1.100 257 F CA 3.386 61.321 58.000 -0.108 0.000 1.226 257 F CB -0.575 38.331 39.000 -0.156 0.000 0.983 257 F HN 0.659 nan 8.300 nan 0.000 0.479 258 T N -1.447 113.072 114.554 -0.058 0.000 2.904 258 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 258 T C 1.909 176.515 174.700 -0.157 0.000 1.059 258 T CA 1.079 63.095 62.100 -0.141 0.000 1.137 258 T CB -0.871 67.990 68.868 -0.011 0.000 0.879 258 T HN 0.291 nan 8.240 nan 0.000 0.467 259 L N 1.265 122.425 121.223 -0.104 0.000 2.017 259 L HA 0.122 4.461 4.340 -0.001 0.000 0.208 259 L C 2.353 179.145 176.870 -0.131 0.000 1.073 259 L CA 1.466 56.253 54.840 -0.089 0.000 0.745 259 L CB -0.740 41.291 42.059 -0.047 0.000 0.894 259 L HN 0.304 nan 8.230 nan 0.000 0.432 260 I N -1.700 118.764 120.570 -0.177 0.000 2.179 260 I HA -0.296 3.873 4.170 -0.001 0.000 0.242 260 I C 2.354 178.321 176.117 -0.250 0.000 1.088 260 I CA 1.245 62.425 61.300 -0.200 0.000 1.357 260 I CB -0.466 37.414 38.000 -0.201 0.000 1.051 260 I HN 0.090 nan 8.210 nan 0.000 0.409 261 V N 0.669 120.349 119.914 -0.390 0.000 2.287 261 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 261 V C 2.532 178.521 176.094 -0.174 0.000 1.053 261 V CA 1.834 63.932 62.300 -0.336 0.000 1.027 261 V CB -0.655 30.897 31.823 -0.453 0.000 0.646 261 V HN 0.408 nan 8.190 nan 0.000 0.447 262 E N 0.276 120.390 120.200 -0.145 0.000 2.110 262 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 262 E C 2.295 178.861 176.600 -0.057 0.000 0.988 262 E CA 1.530 57.881 56.400 -0.082 0.000 0.804 262 E CB -0.512 29.148 29.700 -0.067 0.000 0.745 262 E HN 0.603 nan 8.360 nan 0.000 0.458 263 A N 0.777 123.556 122.820 -0.070 0.000 1.968 263 A HA -0.043 4.277 4.320 -0.001 0.000 0.217 263 A C 2.334 179.912 177.584 -0.009 0.000 1.169 263 A CA 0.609 52.620 52.037 -0.044 0.000 0.638 263 A CB -0.464 18.494 19.000 -0.069 0.000 0.812 263 A HN 0.158 nan 8.150 nan 0.000 0.446 264 L N -0.775 120.428 121.223 -0.033 0.000 2.093 264 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 264 L C 2.491 179.425 176.870 0.105 0.000 1.085 264 L CA 1.432 56.292 54.840 0.032 0.000 0.755 264 L CB -0.362 41.681 42.059 -0.026 0.000 0.904 264 L HN 0.344 nan 8.230 nan 0.000 0.435 265 K N 0.200 120.618 120.400 0.029 0.000 2.097 265 K HA -0.108 4.212 4.320 -0.001 0.000 0.205 265 K C 2.031 178.647 176.600 0.027 0.000 1.050 265 K CA 1.175 57.472 56.287 0.017 0.000 0.938 265 K CB -0.093 32.398 32.500 -0.016 0.000 0.718 265 K HN 0.256 nan 8.250 nan 0.000 0.442 266 I N 0.331 120.923 120.570 0.036 0.000 2.252 266 I HA -0.257 3.913 4.170 -0.001 0.000 0.245 266 I C 2.254 178.413 176.117 0.070 0.000 1.102 266 I CA 1.014 62.336 61.300 0.037 0.000 1.385 266 I CB -0.295 37.723 38.000 0.029 0.000 1.064 266 I HN 0.066 nan 8.210 nan 0.000 0.414 267 F N 1.695 121.622 119.950 -0.038 0.000 2.095 267 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 267 F C 2.347 178.165 175.800 0.030 0.000 1.104 267 F CA 1.710 59.691 58.000 -0.032 0.000 1.232 267 F CB -0.577 38.373 39.000 -0.084 0.000 0.987 267 F HN -0.234 nan 8.300 nan 0.000 0.475 268 V N 0.633 120.485 119.914 -0.103 0.000 2.343 268 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 268 V C 2.469 178.462 176.094 -0.168 0.000 1.051 268 V CA 2.113 64.299 62.300 -0.190 0.000 1.036 268 V CB -0.692 31.125 31.823 -0.009 0.000 0.654 268 V HN 0.419 nan 8.190 nan 0.000 0.451 269 Q N -0.440 119.304 119.800 -0.092 0.000 2.137 269 Q HA -0.098 4.241 4.340 -0.001 0.000 0.198 269 Q C 2.268 178.225 176.000 -0.070 0.000 0.960 269 Q CA 1.219 56.980 55.803 -0.069 0.000 0.847 269 Q CB -0.124 28.592 28.738 -0.037 0.000 0.915 269 Q HN 0.570 nan 8.270 nan 0.000 0.448 270 K N -0.682 119.681 120.400 -0.063 0.000 2.211 270 K HA -0.035 4.285 4.320 -0.001 0.000 0.201 270 K C 0.157 176.753 176.600 -0.007 0.000 1.052 270 K CA 0.016 56.286 56.287 -0.027 0.000 0.973 270 K CB 0.296 32.799 32.500 0.004 0.000 0.766 270 K HN -0.006 nan 8.250 nan 0.000 0.466 271 Y N 2.348 122.480 120.300 -0.280 0.000 2.425 271 Y HA 0.053 4.602 4.550 -0.001 0.000 0.347 271 Y C 0.222 175.977 175.900 -0.241 0.000 0.976 271 Y CA -1.095 56.824 58.100 -0.302 0.000 1.190 271 Y CB 0.692 38.806 38.460 -0.576 0.000 1.136 271 Y HN 0.024 nan 8.280 nan 0.000 0.517 272 D N 3.870 124.050 120.400 -0.366 0.000 2.350 272 D HA -0.091 4.548 4.640 -0.001 0.000 0.216 272 D C 1.200 177.217 176.300 -0.472 0.000 0.968 272 D CA 1.197 54.995 54.000 -0.337 0.000 0.894 272 D CB 0.191 40.869 40.800 -0.202 0.000 0.909 272 D HN 0.634 nan 8.370 nan 0.000 0.520 273 R N -0.135 119.783 120.500 -0.969 0.000 2.393 273 R HA 0.096 4.435 4.340 -0.001 0.000 0.244 273 R C 1.899 178.016 176.300 -0.305 0.000 0.920 273 R CA 0.171 55.867 56.100 -0.672 0.000 1.076 273 R CB 0.308 30.237 30.300 -0.618 0.000 1.119 273 R HN 0.071 nan 8.270 nan 0.000 0.524 274 S N 1.868 117.368 115.700 -0.333 0.000 2.420 274 S HA -0.220 4.249 4.470 -0.001 0.000 0.237 274 S C 1.706 176.392 174.600 0.143 0.000 1.023 274 S CA 1.582 59.768 58.200 -0.023 0.000 0.991 274 S CB -0.391 62.612 63.200 -0.328 0.000 0.792 274 S HN 0.436 nan 8.310 nan 0.000 0.488 275 N N 1.711 120.432 118.700 0.035 0.000 2.520 275 N HA -0.112 4.628 4.740 -0.001 0.000 0.185 275 N C 1.069 176.622 175.510 0.073 0.000 1.068 275 N CA 1.168 54.249 53.050 0.051 0.000 0.911 275 N CB -0.596 37.889 38.487 -0.003 0.000 0.961 275 N HN 0.680 nan 8.380 nan 0.000 0.446 276 E N -1.134 119.132 120.200 0.110 0.000 2.371 276 E HA 0.030 4.380 4.350 -0.001 0.000 0.194 276 E C -0.565 175.957 176.600 -0.130 0.000 1.012 276 E CA 0.188 56.574 56.400 -0.023 0.000 0.860 276 E CB 0.062 29.718 29.700 -0.073 0.000 0.811 276 E HN 0.358 nan 8.360 nan 0.000 0.502 277 W N 1.563 122.899 121.300 0.060 0.000 2.520 277 W HA 0.338 4.998 4.660 -0.001 0.000 0.323 277 W C -0.036 176.524 176.519 0.068 0.000 1.062 277 W CA -0.727 56.660 57.345 0.071 0.000 1.215 277 W CB 0.983 30.554 29.460 0.186 0.000 1.340 277 W HN -0.368 nan 8.180 nan 0.000 0.516 278 K N 3.482 124.011 120.400 0.215 0.000 2.143 278 K HA 0.564 4.884 4.320 -0.001 0.000 0.272 278 K C -0.537 176.190 176.600 0.212 0.000 1.001 278 K CA -0.499 55.891 56.287 0.172 0.000 0.915 278 K CB 1.106 33.657 32.500 0.084 0.000 1.047 278 K HN 0.334 nan 8.250 nan 0.000 0.458 279 I N 4.801 125.476 120.570 0.175 0.000 2.418 279 I HA 0.403 4.572 4.170 -0.001 0.000 0.287 279 I C -0.541 175.649 176.117 0.123 0.000 1.008 279 I CA -0.663 60.724 61.300 0.145 0.000 1.104 279 I CB 1.154 39.237 38.000 0.139 0.000 1.264 279 I HN 0.421 nan 8.210 nan 0.000 0.438 280 I N 4.075 124.711 120.570 0.110 0.000 2.647 280 I HA 0.342 4.512 4.170 -0.001 0.000 0.295 280 I C -0.251 175.937 176.117 0.117 0.000 1.078 280 I CA -0.531 60.830 61.300 0.102 0.000 1.048 280 I CB 2.475 40.525 38.000 0.084 0.000 1.239 280 I HN 0.466 nan 8.210 nan 0.000 0.421 281 S N 4.966 120.738 115.700 0.120 0.000 2.473 281 S HA 0.797 5.266 4.470 -0.001 0.000 0.307 281 S C -0.771 173.879 174.600 0.084 0.000 1.094 281 S CA -0.538 57.759 58.200 0.162 0.000 1.070 281 S CB 1.219 64.618 63.200 0.332 0.000 1.019 281 S HN 0.441 nan 8.310 nan 0.000 0.480 282 V N 2.238 122.210 119.914 0.097 0.000 2.960 282 V HA 1.045 5.165 4.120 -0.001 0.000 0.315 282 V C 0.856 176.946 176.094 -0.007 0.000 1.087 282 V CA 0.192 62.508 62.300 0.026 0.000 0.982 282 V CB 0.802 32.634 31.823 0.016 0.000 1.039 282 V HN 1.312 nan 8.190 nan 0.000 0.437 283 G N 2.251 110.996 108.800 -0.092 0.000 2.475 283 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.198 283 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.198 283 G C -0.108 174.654 174.900 -0.229 0.000 2.226 283 G CA 0.225 45.214 45.100 -0.184 0.000 1.626 283 G HN 0.980 nan 8.290 nan 0.000 0.534 284 E N 0.743 120.802 120.200 -0.234 0.000 2.222 284 E HA 0.584 4.933 4.350 -0.001 0.000 0.267 284 E C -0.664 175.855 176.600 -0.135 0.000 0.884 284 E CA -0.830 55.449 56.400 -0.202 0.000 0.764 284 E CB 1.951 31.497 29.700 -0.256 0.000 1.169 284 E HN 0.267 nan 8.360 nan 0.000 0.413 285 K N 2.391 122.709 120.400 -0.136 0.000 2.412 285 K HA 0.090 4.410 4.320 -0.001 0.000 0.281 285 K C -1.095 175.443 176.600 -0.103 0.000 1.027 285 K CA 0.484 56.677 56.287 -0.156 0.000 0.989 285 K CB 0.177 32.606 32.500 -0.119 0.000 0.935 285 K HN 0.530 nan 8.250 nan 0.000 0.475 286 H N 0.298 119.306 119.070 -0.104 0.000 3.008 286 H HA 0.479 5.034 4.556 -0.001 0.000 0.354 286 H C -1.097 174.218 175.328 -0.021 0.000 1.252 286 H CA -1.271 54.723 56.048 -0.090 0.000 1.117 286 H CB 0.530 30.197 29.762 -0.158 0.000 1.857 286 H HN 0.217 nan 8.280 nan 0.000 0.547 287 K N 1.419 121.911 120.400 0.153 0.000 2.485 287 K HA 0.041 4.361 4.320 -0.001 0.000 0.277 287 K C -0.583 176.155 176.600 0.229 0.000 0.990 287 K CA -0.074 56.288 56.287 0.126 0.000 0.994 287 K CB 0.171 32.740 32.500 0.116 0.000 0.906 287 K HN 0.658 nan 8.250 nan 0.000 0.488 288 D N 2.206 122.679 120.400 0.121 0.000 2.458 288 D HA 0.058 4.697 4.640 -0.001 0.000 0.243 288 D C 0.333 176.786 176.300 0.254 0.000 1.146 288 D CA 0.306 54.408 54.000 0.170 0.000 0.877 288 D CB 0.414 41.258 40.800 0.073 0.000 1.176 288 D HN 0.269 nan 8.370 nan 0.000 0.461 289 I N 1.676 122.413 120.570 0.279 0.000 2.354 289 I HA 0.291 4.461 4.170 -0.001 0.000 0.292 289 I C 0.510 176.704 176.117 0.127 0.000 0.989 289 I CA -0.933 60.485 61.300 0.196 0.000 1.188 289 I CB 1.529 39.615 38.000 0.144 0.000 1.342 289 I HN 0.291 nan 8.210 nan 0.000 0.457 290 A N 7.121 129.965 122.820 0.041 0.000 2.488 290 A HA 0.375 4.695 4.320 -0.001 0.000 0.249 290 A C 0.634 178.136 177.584 -0.136 0.000 1.083 290 A CA 0.059 51.962 52.037 -0.223 0.000 0.768 290 A CB 0.139 19.022 19.000 -0.194 0.000 1.017 290 A HN 0.883 nan 8.150 nan 0.000 0.496 291 L N 2.307 123.434 121.223 -0.161 0.000 2.766 291 L HA 0.421 4.760 4.340 -0.001 0.000 0.242 291 L C 1.028 177.859 176.870 -0.065 0.000 1.136 291 L CA 0.585 55.383 54.840 -0.069 0.000 0.933 291 L CB -0.322 41.731 42.059 -0.011 0.000 1.241 291 L HN 1.117 nan 8.230 nan 0.000 0.522 292 G N 0.219 108.958 108.800 -0.102 0.000 2.587 292 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.686 292 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.686 292 G C 0.000 174.858 174.900 -0.071 0.000 1.236 292 G CA -0.569 44.487 45.100 -0.074 0.000 0.820 292 G HN 0.133 nan 8.290 nan 0.000 0.645 293 K N -0.930 119.438 120.400 -0.053 0.000 3.130 293 K HA -0.160 4.160 4.320 -0.001 0.000 0.282 293 K C 1.630 178.216 176.600 -0.024 0.000 1.145 293 K CA 2.037 58.302 56.287 -0.036 0.000 0.831 293 K CB -1.395 31.083 32.500 -0.037 0.000 1.226 293 K HN 2.699 nan 8.250 nan 0.000 0.478 294 G N -0.058 108.715 108.800 -0.045 0.000 2.168 294 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.263 294 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.263 294 G C 0.215 175.125 174.900 0.017 0.000 0.977 294 G CA 0.556 45.653 45.100 -0.004 0.000 0.659 294 G HN 0.403 nan 8.290 nan 0.000 0.533 295 I N 0.790 121.330 120.570 -0.051 0.000 2.396 295 I HA 0.498 4.667 4.170 -0.001 0.000 0.292 295 I C 0.524 176.570 176.117 -0.118 0.000 0.999 295 I CA -0.850 60.465 61.300 0.024 0.000 1.310 295 I CB 0.928 38.963 38.000 0.057 0.000 1.404 295 I HN 0.108 nan 8.210 nan 0.000 0.496 296 H N 4.642 123.753 119.070 0.068 0.000 2.621 296 H HA 0.431 4.987 4.556 -0.001 0.000 0.360 296 H C -0.819 174.561 175.328 0.087 0.000 1.163 296 H CA -0.847 55.243 56.048 0.071 0.000 1.194 296 H CB 1.746 31.544 29.762 0.060 0.000 1.649 296 H HN 0.365 nan 8.280 nan 0.000 0.532 297 L N 2.784 124.130 121.223 0.204 0.000 2.325 297 L HA 0.249 4.589 4.340 -0.001 0.000 0.284 297 L C -0.660 176.337 176.870 0.212 0.000 1.089 297 L CA -0.273 54.681 54.840 0.190 0.000 0.836 297 L CB -0.358 41.805 42.059 0.175 0.000 1.184 297 L HN 0.524 nan 8.230 nan 0.000 0.444 298 N N 2.958 121.747 118.700 0.148 0.000 2.434 298 N HA 0.167 4.906 4.740 -0.001 0.000 0.272 298 N C -0.682 174.833 175.510 0.008 0.000 1.040 298 N CA -0.127 52.967 53.050 0.072 0.000 0.956 298 N CB 1.633 40.149 38.487 0.048 0.000 1.108 298 N HN 0.595 nan 8.380 nan 0.000 0.481 299 S N 2.491 118.118 115.700 -0.122 0.000 2.452 299 S HA 0.344 4.813 4.470 -0.001 0.000 0.284 299 S C 1.174 175.666 174.600 -0.181 0.000 1.171 299 S CA -0.589 57.428 58.200 -0.306 0.000 1.064 299 S CB 0.162 62.883 63.200 -0.798 0.000 0.967 299 S HN 0.476 nan 8.310 nan 0.000 0.484 300 L N 4.793 125.946 121.223 -0.117 0.000 2.463 300 L HA 0.319 4.658 4.340 -0.001 0.000 0.219 300 L C 1.752 178.563 176.870 -0.098 0.000 1.088 300 L CA 0.440 55.231 54.840 -0.081 0.000 0.849 300 L CB -0.928 41.111 42.059 -0.034 0.000 1.012 300 L HN 1.009 nan 8.230 nan 0.000 0.468 301 G N 0.952 109.678 108.800 -0.124 0.000 2.531 301 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.274 301 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.274 301 G C 0.016 174.848 174.900 -0.114 0.000 1.159 301 G CA -0.283 44.740 45.100 -0.127 0.000 0.969 301 G HN 0.175 nan 8.290 nan 0.000 0.554 302 K N 0.803 121.139 120.400 -0.106 0.000 2.284 302 K HA 0.512 4.832 4.320 -0.001 0.000 0.287 302 K C 0.046 176.600 176.600 -0.075 0.000 1.081 302 K CA -0.125 56.103 56.287 -0.100 0.000 0.910 302 K CB 0.545 32.995 32.500 -0.085 0.000 1.088 302 K HN 0.358 nan 8.250 nan 0.000 0.478 303 L N 2.172 123.346 121.223 -0.082 0.000 2.334 303 L HA 0.277 4.617 4.340 -0.001 0.000 0.272 303 L C 0.952 177.811 176.870 -0.018 0.000 1.020 303 L CA -0.877 53.938 54.840 -0.040 0.000 0.812 303 L CB 1.654 43.703 42.059 -0.016 0.000 1.264 303 L HN 0.686 nan 8.230 nan 0.000 0.439 304 T N -1.213 113.342 114.554 0.001 0.000 2.856 304 T HA 0.040 4.389 4.350 -0.001 0.000 0.329 304 T C 1.334 176.065 174.700 0.052 0.000 1.094 304 T CA -0.297 61.815 62.100 0.021 0.000 1.112 304 T CB 0.465 69.343 68.868 0.016 0.000 1.009 304 T HN 0.469 nan 8.240 nan 0.000 0.550 305 L N 0.557 121.825 121.223 0.075 0.000 2.127 305 L HA -0.104 4.236 4.340 -0.001 0.000 0.211 305 L C 2.892 179.785 176.870 0.038 0.000 1.089 305 L CA 1.490 56.404 54.840 0.122 0.000 0.757 305 L CB -0.683 41.459 42.059 0.138 0.000 0.899 305 L HN 0.710 nan 8.230 nan 0.000 0.434 306 E N 0.211 120.406 120.200 -0.007 0.000 2.031 306 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 306 E C 1.862 178.334 176.600 -0.214 0.000 0.994 306 E CA 1.361 57.663 56.400 -0.162 0.000 0.800 306 E CB -0.165 29.510 29.700 -0.041 0.000 0.752 306 E HN 0.361 nan 8.360 nan 0.000 0.447 307 D N -0.771 119.581 120.400 -0.080 0.000 2.144 307 D HA -0.153 4.486 4.640 -0.001 0.000 0.200 307 D C 1.699 177.983 176.300 -0.026 0.000 0.978 307 D CA 0.723 54.689 54.000 -0.056 0.000 0.833 307 D CB -0.297 40.495 40.800 -0.014 0.000 0.961 307 D HN 0.167 nan 8.370 nan 0.000 0.470 308 Y N 1.802 122.014 120.300 -0.148 0.000 2.145 308 Y HA -0.136 4.413 4.550 -0.000 0.000 0.286 308 Y C 2.207 177.949 175.900 -0.265 0.000 1.145 308 Y CA 1.289 59.294 58.100 -0.157 0.000 1.148 308 Y CB -0.749 37.643 38.460 -0.113 0.000 0.981 308 Y HN -0.054 nan 8.280 nan 0.000 0.507 309 A N -0.127 122.431 122.820 -0.436 0.000 1.908 309 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 309 A C 2.040 179.345 177.584 -0.465 0.000 1.181 309 A CA 2.165 53.815 52.037 -0.645 0.000 0.627 309 A CB -1.209 17.391 19.000 -0.667 0.000 0.818 309 A HN 0.587 nan 8.150 nan 0.000 0.445 310 D N -1.089 119.111 120.400 -0.334 0.000 2.117 310 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 310 D C 1.766 177.994 176.300 -0.121 0.000 0.982 310 D CA 1.143 55.033 54.000 -0.184 0.000 0.828 310 D CB -0.108 40.608 40.800 -0.139 0.000 0.967 310 D HN 0.244 nan 8.370 nan 0.000 0.464 311 L N 0.228 121.379 121.223 -0.121 0.000 2.017 311 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 311 L C 2.044 178.857 176.870 -0.095 0.000 1.073 311 L CA 1.473 56.277 54.840 -0.059 0.000 0.745 311 L CB -0.593 41.476 42.059 0.017 0.000 0.894 311 L HN 0.200 nan 8.230 nan 0.000 0.432 312 L N -0.685 120.373 121.223 -0.274 0.000 2.042 312 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 312 L C 2.520 179.345 176.870 -0.075 0.000 1.076 312 L CA 1.508 56.147 54.840 -0.336 0.000 0.749 312 L CB -0.585 40.882 42.059 -0.987 0.000 0.893 312 L HN 0.243 nan 8.230 nan 0.000 0.432 313 K N -0.350 120.036 120.400 -0.024 0.000 2.280 313 K HA -0.130 4.189 4.320 -0.001 0.000 0.202 313 K C 2.098 178.764 176.600 0.109 0.000 1.047 313 K CA 1.025 57.408 56.287 0.162 0.000 0.942 313 K CB -0.038 32.557 32.500 0.159 0.000 0.739 313 K HN 0.333 nan 8.250 nan 0.000 0.457 314 R N 0.121 120.655 120.500 0.058 0.000 2.237 314 R HA 0.122 4.462 4.340 -0.001 0.000 0.195 314 R C 0.362 176.712 176.300 0.084 0.000 0.956 314 R CA 0.004 56.143 56.100 0.065 0.000 1.029 314 R CB 0.566 30.886 30.300 0.034 0.000 0.972 314 R HN -0.046 nan 8.270 nan 0.000 0.493 315 S N 0.155 115.905 115.700 0.084 0.000 2.584 315 S HA 0.082 4.551 4.470 -0.001 0.000 0.273 315 S C 0.960 175.658 174.600 0.165 0.000 1.311 315 S CA -0.473 57.793 58.200 0.111 0.000 1.034 315 S CB 1.743 64.999 63.200 0.093 0.000 0.939 315 S HN 0.287 nan 8.310 nan 0.000 0.513 316 S N 0.480 116.310 115.700 0.217 0.000 2.554 316 S HA 0.385 4.855 4.470 -0.001 0.000 0.227 316 S C 0.160 174.912 174.600 0.254 0.000 1.050 316 S CA -0.268 58.111 58.200 0.298 0.000 0.927 316 S CB -0.121 63.366 63.200 0.478 0.000 0.859 316 S HN 0.582 nan 8.310 nan 0.000 0.494 317 I N 1.365 122.053 120.570 0.197 0.000 2.582 317 I HA 0.674 4.843 4.170 -0.001 0.000 0.292 317 I C -0.089 176.053 176.117 0.041 0.000 1.066 317 I CA -0.922 60.424 61.300 0.076 0.000 1.053 317 I CB 2.276 40.242 38.000 -0.058 0.000 1.241 317 I HN 0.267 nan 8.210 nan 0.000 0.421 318 G N 6.009 114.819 108.800 0.016 0.000 2.482 318 G HA2 0.838 4.798 3.960 -0.001 0.000 0.317 318 G HA3 0.838 4.798 3.960 -0.001 0.000 0.317 318 G C -1.143 173.750 174.900 -0.011 0.000 1.241 318 G CA -0.485 44.629 45.100 0.024 0.000 0.967 318 G HN 0.460 nan 8.290 nan 0.000 0.482 319 I N 0.879 121.453 120.570 0.007 0.000 2.478 319 I HA 0.483 4.653 4.170 -0.001 0.000 0.287 319 I C -0.392 175.764 176.117 0.065 0.000 1.042 319 I CA -0.692 60.608 61.300 -0.000 0.000 1.067 319 I CB 2.325 40.298 38.000 -0.046 0.000 1.233 319 I HN 0.417 nan 8.210 nan 0.000 0.431 320 S N 7.162 122.898 115.700 0.060 0.000 2.737 320 S HA 0.635 5.105 4.470 -0.001 0.000 0.269 320 S C -0.743 173.902 174.600 0.074 0.000 1.150 320 S CA -0.474 57.793 58.200 0.112 0.000 1.077 320 S CB 0.643 63.882 63.200 0.064 0.000 1.075 320 S HN 0.470 nan 8.310 nan 0.000 0.476 324 S N 6.617 121.908 115.700 -0.683 0.000 2.714 324 S HA 0.502 4.972 4.470 -0.001 0.000 0.284 324 S C -2.585 171.750 174.600 -0.442 0.000 1.019 324 S CA -0.370 57.456 58.200 -0.623 0.000 0.856 324 S CB 1.735 64.827 63.200 -0.179 0.000 1.075 324 S HN 0.208 nan 8.310 nan 0.000 0.455 325 P HA -0.049 nan 4.420 nan 0.000 0.223 325 P C 0.496 177.756 177.300 -0.067 0.000 1.151 325 P CA 0.666 63.704 63.100 -0.103 0.000 0.787 325 P CB -0.426 31.124 31.700 -0.250 0.000 0.788 326 H N 2.090 121.082 119.070 -0.130 0.000 2.897 326 H HA 0.028 4.584 4.556 -0.001 0.000 0.347 326 H C -1.143 174.103 175.328 -0.137 0.000 1.068 326 H CA -0.773 55.218 56.048 -0.094 0.000 1.426 326 H CB 1.038 30.764 29.762 -0.060 0.000 1.410 326 H HN -0.039 nan 8.280 nan 0.000 0.597 327 P HA -0.122 nan 4.420 nan 0.000 0.221 327 P C 0.019 177.268 177.300 -0.084 0.000 1.150 327 P CA 1.315 64.261 63.100 -0.257 0.000 0.800 327 P CB 0.092 31.572 31.700 -0.366 0.000 0.787 328 S N -2.018 113.752 115.700 0.116 0.000 3.657 328 S HA -0.221 4.248 4.470 -0.001 0.000 0.793 328 S C 0.387 174.884 174.600 -0.172 0.000 1.375 328 S CA 0.335 58.480 58.200 -0.091 0.000 1.212 328 S CB -1.963 61.219 63.200 -0.031 0.000 0.468 328 S HN 0.072 nan 8.310 nan 0.000 0.550 329 Y N 0.923 121.305 120.300 0.136 0.000 2.301 329 Y HA 0.228 4.777 4.550 -0.001 0.000 0.295 329 Y C -0.254 175.670 175.900 0.040 0.000 1.119 329 Y CA 0.880 59.063 58.100 0.140 0.000 1.162 329 Y CB -1.901 36.674 38.460 0.190 0.000 1.046 329 Y HN 0.496 nan 8.280 nan 0.000 0.538 330 P HA -0.122 nan 4.420 nan 0.000 0.216 330 P C -1.423 175.883 177.300 0.009 0.000 1.150 330 P CA 2.054 65.109 63.100 -0.075 0.000 0.843 330 P CB -1.070 30.301 31.700 -0.548 0.000 0.787 331 P HA -0.134 nan 4.420 nan 0.000 0.215 331 P C 1.502 178.808 177.300 0.010 0.000 1.153 331 P CA 1.310 64.404 63.100 -0.010 0.000 0.853 331 P CB -0.571 31.099 31.700 -0.049 0.000 0.788 332 L N -1.295 119.934 121.223 0.010 0.000 2.109 332 L HA -0.061 4.279 4.340 -0.001 0.000 0.207 332 L C 1.497 178.449 176.870 0.137 0.000 1.086 332 L CA 0.920 55.728 54.840 -0.054 0.000 0.760 332 L CB -0.905 40.932 42.059 -0.370 0.000 0.910 332 L HN 0.055 nan 8.230 nan 0.000 0.437 336 H N -1.429 117.588 119.070 -0.089 0.000 2.548 336 H HA 0.313 4.868 4.556 -0.001 0.000 0.268 336 H C 0.726 176.004 175.328 -0.084 0.000 0.975 336 H CA 1.273 57.310 56.048 -0.019 0.000 1.195 336 H CB -0.093 29.728 29.762 0.098 0.000 1.397 336 H HN 0.495 nan 8.280 nan 0.000 0.572 337 F N -0.581 119.416 119.950 0.078 0.000 2.645 337 F HA 0.260 4.787 4.527 -0.000 0.000 0.300 337 F C 1.520 177.343 175.800 0.039 0.000 1.115 337 F CA 0.364 58.394 58.000 0.049 0.000 1.355 337 F CB 0.611 39.617 39.000 0.009 0.000 1.026 337 F HN 0.239 nan 8.300 nan 0.000 0.536 338 G N 0.385 109.260 108.800 0.125 0.000 2.157 338 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.248 338 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.248 338 G C 0.003 174.973 174.900 0.117 0.000 0.979 338 G CA -0.411 44.752 45.100 0.104 0.000 0.650 338 G HN 0.139 nan 8.290 nan 0.000 0.529 339 L N 1.354 122.647 121.223 0.116 0.000 2.380 339 L HA 0.501 4.841 4.340 -0.001 0.000 0.273 339 L C 1.052 177.966 176.870 0.073 0.000 1.138 339 L CA -0.415 54.490 54.840 0.109 0.000 0.832 339 L CB 0.592 42.711 42.059 0.099 0.000 1.124 339 L HN 0.055 nan 8.230 nan 0.000 0.454 340 R N 2.794 123.345 120.500 0.086 0.000 2.296 340 R HA 0.305 4.645 4.340 -0.001 0.000 0.323 340 R C -0.938 175.375 176.300 0.023 0.000 1.067 340 R CA -0.316 55.817 56.100 0.054 0.000 0.946 340 R CB 0.308 30.645 30.300 0.061 0.000 0.991 340 R HN 0.308 nan 8.270 nan 0.000 0.448 341 V N 5.716 125.633 119.914 0.006 0.000 2.417 341 V HA 0.401 4.521 4.120 -0.001 0.000 0.291 341 V C 0.779 176.858 176.094 -0.024 0.000 1.024 341 V CA -0.754 61.541 62.300 -0.008 0.000 0.861 341 V CB 1.829 33.646 31.823 -0.010 0.000 0.985 341 V HN 0.551 nan 8.190 nan 0.000 0.436 342 I N 4.279 124.826 120.570 -0.039 0.000 2.325 342 I HA 0.470 4.640 4.170 -0.001 0.000 0.291 342 I C 0.462 176.558 176.117 -0.035 0.000 1.019 342 I CA 0.569 61.840 61.300 -0.048 0.000 1.302 342 I CB 1.399 39.353 38.000 -0.077 0.000 1.401 342 I HN 0.723 nan 8.210 nan 0.000 0.485 343 T N 5.288 119.820 114.554 -0.036 0.000 2.696 343 T HA 0.406 4.756 4.350 -0.001 0.000 0.291 343 T C -1.310 173.371 174.700 -0.031 0.000 1.095 343 T CA -0.834 61.247 62.100 -0.032 0.000 1.026 343 T CB 1.502 70.341 68.868 -0.048 0.000 1.390 343 T HN 0.731 nan 8.240 nan 0.000 0.513 344 N N 1.185 119.871 118.700 -0.022 0.000 2.370 344 N HA 0.400 5.140 4.740 -0.001 0.000 0.303 344 N C -1.065 174.442 175.510 -0.006 0.000 1.103 344 N CA -0.772 52.276 53.050 -0.004 0.000 0.848 344 N CB 1.557 40.061 38.487 0.029 0.000 1.235 344 N HN 0.527 nan 8.380 nan 0.000 0.496 345 K N 0.595 120.992 120.400 -0.004 0.000 2.258 345 K HA 0.110 4.430 4.320 -0.001 0.000 0.264 345 K C -1.179 175.466 176.600 0.074 0.000 1.007 345 K CA -0.003 56.282 56.287 -0.003 0.000 0.941 345 K CB 0.572 33.053 32.500 -0.031 0.000 0.966 345 K HN 0.601 nan 8.250 nan 0.000 0.480 346 Y N 1.923 122.192 120.300 -0.052 0.000 2.301 346 Y HA 0.041 4.590 4.550 -0.001 0.000 0.325 346 Y C 0.048 175.944 175.900 -0.007 0.000 1.103 346 Y CA -0.154 57.929 58.100 -0.028 0.000 1.182 346 Y CB 0.384 38.821 38.460 -0.038 0.000 1.139 346 Y HN 0.909 nan 8.280 nan 0.000 0.443 347 E N 1.262 121.258 120.200 -0.340 0.000 3.357 347 E HA -0.451 3.899 4.350 -0.001 0.000 0.416 347 E C 0.750 177.329 176.600 -0.035 0.000 1.565 347 E CA 1.870 58.169 56.400 -0.168 0.000 1.422 347 E CB -0.753 28.895 29.700 -0.086 0.000 1.536 347 E HN 0.866 nan 8.360 nan 0.000 0.459 348 N N 2.618 121.342 118.700 0.041 0.000 2.520 348 N HA -0.113 4.626 4.740 -0.001 0.000 0.185 348 N C 0.643 176.166 175.510 0.021 0.000 1.068 348 N CA 0.968 54.035 53.050 0.029 0.000 0.911 348 N CB -0.064 38.447 38.487 0.041 0.000 0.961 348 N HN 0.236 nan 8.380 nan 0.000 0.446 349 K N 0.965 121.377 120.400 0.021 0.000 2.276 349 K HA 0.061 4.380 4.320 -0.001 0.000 0.285 349 K C -1.422 175.128 176.600 -0.084 0.000 1.062 349 K CA -0.368 55.887 56.287 -0.054 0.000 0.918 349 K CB 0.631 33.091 32.500 -0.067 0.000 1.055 349 K HN -0.147 nan 8.250 nan 0.000 0.477 350 D N 5.665 125.984 120.400 -0.135 0.000 2.336 350 D HA 0.127 4.767 4.640 -0.001 0.000 0.248 350 D C 0.527 176.686 176.300 -0.235 0.000 1.326 350 D CA -0.449 53.473 54.000 -0.130 0.000 0.973 350 D CB 0.923 41.693 40.800 -0.050 0.000 1.255 350 D HN 0.595 nan 8.370 nan 0.000 0.558 351 L N 2.070 123.092 121.223 -0.335 0.000 2.551 351 L HA -0.032 4.308 4.340 -0.001 0.000 0.228 351 L C 2.182 178.981 176.870 -0.118 0.000 1.153 351 L CA 0.683 55.247 54.840 -0.459 0.000 0.851 351 L CB -0.279 41.503 42.059 -0.461 0.000 0.959 351 L HN 0.339 nan 8.230 nan 0.000 0.451 352 S N -0.665 115.008 115.700 -0.046 0.000 2.515 352 S HA -0.079 4.391 4.470 -0.001 0.000 0.231 352 S C 1.521 176.176 174.600 0.092 0.000 0.987 352 S CA 0.639 58.858 58.200 0.032 0.000 0.936 352 S CB -0.230 62.977 63.200 0.012 0.000 0.766 352 S HN 0.447 nan 8.310 nan 0.000 0.528 353 N N 0.210 118.988 118.700 0.129 0.000 2.446 353 N HA 0.082 4.822 4.740 -0.001 0.000 0.179 353 N C 0.619 176.332 175.510 0.338 0.000 1.054 353 N CA 0.629 53.800 53.050 0.202 0.000 0.905 353 N CB -0.352 38.260 38.487 0.208 0.000 0.973 353 N HN 0.544 nan 8.380 nan 0.000 0.448 354 W N 0.411 121.749 121.300 0.064 0.000 2.539 354 W HA 0.179 4.839 4.660 0.000 0.000 0.281 354 W C 0.923 177.501 176.519 0.098 0.000 1.220 354 W CA 0.560 57.962 57.345 0.095 0.000 1.332 354 W CB -0.161 29.367 29.460 0.114 0.000 1.095 354 W HN 0.008 nan 8.180 nan 0.000 0.571 355 H N -0.878 118.320 119.070 0.213 0.000 3.029 355 H HA 0.111 4.667 4.556 -0.001 0.000 0.358 355 H C 1.189 176.539 175.328 0.037 0.000 1.129 355 H CA 0.453 56.547 56.048 0.076 0.000 1.230 355 H CB 1.857 31.638 29.762 0.031 0.000 1.827 355 H HN -0.093 nan 8.280 nan 0.000 0.530 356 S N 3.031 118.733 115.700 0.003 0.000 2.419 356 S HA -0.140 4.330 4.470 -0.001 0.000 0.233 356 S C 1.017 175.713 174.600 0.160 0.000 1.016 356 S CA 1.180 59.414 58.200 0.056 0.000 0.974 356 S CB 0.085 63.260 63.200 -0.042 0.000 0.786 356 S HN 0.566 nan 8.310 nan 0.000 0.492 357 N N 1.217 120.131 118.700 0.358 0.000 2.515 357 N HA 0.246 4.985 4.740 -0.001 0.000 0.185 357 N C -0.092 175.469 175.510 0.085 0.000 1.109 357 N CA 0.370 53.528 53.050 0.180 0.000 0.903 357 N CB -0.252 38.298 38.487 0.105 0.000 0.969 357 N HN 0.557 nan 8.380 nan 0.000 0.450 358 I N 0.725 121.353 120.570 0.097 0.000 2.315 358 I HA 0.135 4.304 4.170 -0.001 0.000 0.291 358 I C -0.140 175.991 176.117 0.023 0.000 1.006 358 I CA -0.714 60.607 61.300 0.036 0.000 1.265 358 I CB 1.937 39.955 38.000 0.029 0.000 1.387 358 I HN -0.283 nan 8.210 nan 0.000 0.475 359 V N 6.336 126.249 119.914 -0.001 0.000 2.394 359 V HA 0.426 4.545 4.120 -0.001 0.000 0.282 359 V C -0.175 175.904 176.094 -0.026 0.000 1.031 359 V CA 0.086 62.380 62.300 -0.011 0.000 0.881 359 V CB 1.747 33.559 31.823 -0.018 0.000 0.982 359 V HN 0.753 nan 8.190 nan 0.000 0.451 360 S N 6.843 122.528 115.700 -0.026 0.000 2.437 360 S HA 0.655 5.124 4.470 -0.001 0.000 0.305 360 S C -0.664 173.918 174.600 -0.030 0.000 1.109 360 S CA -0.626 57.552 58.200 -0.036 0.000 1.099 360 S CB 0.732 63.905 63.200 -0.045 0.000 1.004 360 S HN 0.728 nan 8.310 nan 0.000 0.475 361 L N 4.572 125.777 121.223 -0.029 0.000 2.264 361 L HA 0.410 4.749 4.340 -0.001 0.000 0.289 361 L C 1.391 178.248 176.870 -0.021 0.000 1.044 361 L CA -0.308 54.517 54.840 -0.025 0.000 0.807 361 L CB 1.362 43.405 42.059 -0.026 0.000 1.192 361 L HN 0.762 nan 8.230 nan 0.000 0.425 362 E N 2.154 122.340 120.200 -0.023 0.000 2.051 362 E HA -0.163 4.186 4.350 -0.001 0.000 0.189 362 E C 0.626 177.212 176.600 -0.023 0.000 0.979 362 E CA 0.680 57.065 56.400 -0.026 0.000 0.803 362 E CB 0.391 30.074 29.700 -0.028 0.000 0.761 362 E HN 0.566 nan 8.360 nan 0.000 0.451 363 Q N 1.077 120.865 119.800 -0.020 0.000 2.390 363 Q HA 0.266 4.606 4.340 -0.001 0.000 0.249 363 Q C -1.640 174.351 176.000 -0.015 0.000 0.996 363 Q CA -0.229 55.563 55.803 -0.018 0.000 0.899 363 Q CB 1.140 29.867 28.738 -0.017 0.000 1.216 363 Q HN 0.162 nan 8.270 nan 0.000 0.465 364 L N 5.545 126.762 121.223 -0.009 0.000 2.287 364 L HA 0.491 4.831 4.340 -0.001 0.000 0.280 364 L C -1.380 175.483 176.870 -0.010 0.000 1.055 364 L CA -0.010 54.825 54.840 -0.008 0.000 0.863 364 L CB 0.069 42.131 42.059 0.006 0.000 1.245 364 L HN 0.838 nan 8.230 nan 0.000 0.432 365 N N 2.841 121.531 118.700 -0.017 0.000 2.571 365 N HA 0.633 5.373 4.740 -0.001 0.000 0.273 365 N C -2.638 172.857 175.510 -0.025 0.000 1.340 365 N CA -1.929 51.111 53.050 -0.018 0.000 0.789 365 N CB 0.802 39.280 38.487 -0.015 0.000 1.514 365 N HN -0.087 nan 8.380 nan 0.000 0.499 366 P HA -0.079 nan 4.420 nan 0.000 0.216 366 P C 0.474 177.762 177.300 -0.021 0.000 1.150 366 P CA 1.472 64.554 63.100 -0.030 0.000 0.837 366 P CB 0.258 31.941 31.700 -0.028 0.000 0.786 367 E N -0.296 119.894 120.200 -0.015 0.000 2.051 367 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 367 E C 1.768 178.359 176.600 -0.015 0.000 0.991 367 E CA 1.531 57.925 56.400 -0.010 0.000 0.799 367 E CB -1.041 28.654 29.700 -0.008 0.000 0.748 367 E HN 0.415 nan 8.360 nan 0.000 0.449 368 N N 0.060 118.748 118.700 -0.021 0.000 2.142 368 N HA -0.076 4.664 4.740 -0.001 0.000 0.186 368 N C 1.788 177.275 175.510 -0.039 0.000 1.023 368 N CA 0.884 53.918 53.050 -0.026 0.000 0.852 368 N CB -0.093 38.379 38.487 -0.025 0.000 0.998 368 N HN 0.071 nan 8.380 nan 0.000 0.424 369 I N 1.335 121.877 120.570 -0.045 0.000 2.142 369 I HA -0.271 3.898 4.170 -0.001 0.000 0.240 369 I C 2.580 178.647 176.117 -0.083 0.000 1.078 369 I CA 0.976 62.235 61.300 -0.069 0.000 1.343 369 I CB -0.501 37.455 38.000 -0.073 0.000 1.046 369 I HN 0.158 nan 8.210 nan 0.000 0.405 370 A N 0.687 123.480 122.820 -0.045 0.000 1.892 370 A HA -0.311 4.009 4.320 -0.001 0.000 0.218 370 A C 2.218 179.803 177.584 0.001 0.000 1.188 370 A CA 2.352 54.393 52.037 0.006 0.000 0.631 370 A CB -0.713 18.323 19.000 0.061 0.000 0.822 370 A HN 0.482 nan 8.150 nan 0.000 0.447 371 E N -0.280 119.911 120.200 -0.016 0.000 2.085 371 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 371 E C 1.941 178.504 176.600 -0.062 0.000 0.994 371 E CA 2.184 58.568 56.400 -0.027 0.000 0.801 371 E CB -0.674 29.014 29.700 -0.020 0.000 0.743 371 E HN 0.517 nan 8.360 nan 0.000 0.453 372 T N 0.816 115.323 114.554 -0.078 0.000 2.777 372 T HA -0.114 4.236 4.350 -0.001 0.000 0.266 372 T C 1.607 176.212 174.700 -0.159 0.000 1.040 372 T CA 1.081 63.122 62.100 -0.098 0.000 1.141 372 T CB -0.378 68.438 68.868 -0.088 0.000 0.868 372 T HN 0.104 nan 8.240 nan 0.000 0.444 373 L N 1.409 122.498 121.223 -0.223 0.000 2.079 373 L HA -0.069 4.270 4.340 -0.001 0.000 0.210 373 L C 2.435 179.076 176.870 -0.380 0.000 1.081 373 L CA 1.412 56.013 54.840 -0.399 0.000 0.752 373 L CB -0.798 40.888 42.059 -0.622 0.000 0.896 373 L HN 0.098 nan 8.230 nan 0.000 0.433 374 V N -0.574 119.201 119.914 -0.232 0.000 2.295 374 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 374 V C 2.443 178.359 176.094 -0.297 0.000 1.049 374 V CA 1.931 64.001 62.300 -0.383 0.000 1.024 374 V CB -0.575 31.096 31.823 -0.252 0.000 0.648 374 V HN 0.494 nan 8.190 nan 0.000 0.447 375 E N 0.090 120.193 120.200 -0.161 0.000 2.077 375 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 375 E C 2.228 178.787 176.600 -0.068 0.000 0.989 375 E CA 1.332 57.682 56.400 -0.083 0.000 0.800 375 E CB -0.224 29.445 29.700 -0.052 0.000 0.746 375 E HN 0.508 nan 8.360 nan 0.000 0.452 376 L N 0.731 121.885 121.223 -0.115 0.000 2.093 376 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 376 L C 1.717 178.564 176.870 -0.039 0.000 1.085 376 L CA 0.068 54.864 54.840 -0.073 0.000 0.755 376 L CB -0.384 41.605 42.059 -0.117 0.000 0.904 376 L HN 0.202 nan 8.230 nan 0.000 0.435 380 F N 3.199 123.263 119.950 0.190 0.000 2.250 380 F HA 0.092 4.618 4.527 -0.001 0.000 0.301 380 F C 0.577 176.470 175.800 0.155 0.000 1.077 380 F CA 2.080 60.211 58.000 0.218 0.000 1.348 380 F CB -0.155 39.082 39.000 0.395 0.000 1.040 380 F HN 0.351 nan 8.300 nan 0.000 0.509 390 S N 0.484 116.043 115.700 -0.234 0.000 2.736 390 S HA 0.535 5.005 4.470 -0.001 0.000 0.285 390 S C -1.548 172.776 174.600 -0.459 0.000 1.163 390 S CA -0.277 57.773 58.200 -0.249 0.000 1.025 390 S CB 1.884 65.000 63.200 -0.140 0.000 1.030 390 S HN 0.245 nan 8.310 nan 0.000 0.486 391 S N 3.938 119.424 115.700 -0.357 0.000 2.500 391 S HA 0.683 5.152 4.470 -0.001 0.000 0.301 391 S C -0.566 173.964 174.600 -0.116 0.000 1.092 391 S CA -0.595 57.410 58.200 -0.325 0.000 1.030 391 S CB 0.748 63.816 63.200 -0.220 0.000 1.031 391 S HN 0.834 nan 8.310 nan 0.000 0.483 396 Y N 3.932 123.749 120.300 -0.805 0.000 2.274 396 Y HA 0.029 4.579 4.550 -0.001 0.000 0.290 396 Y C 1.844 177.597 175.900 -0.245 0.000 1.145 396 Y CA 2.426 60.220 58.100 -0.509 0.000 1.203 396 Y CB -0.044 37.989 38.460 -0.713 0.000 0.984 396 Y HN 0.393 nan 8.280 nan 0.000 0.533 397 I N -2.852 117.572 120.570 -0.243 0.000 4.081 397 I HA 0.359 4.529 4.170 -0.001 0.000 0.333 397 I C -0.236 175.806 176.117 -0.125 0.000 1.413 397 I CA -0.305 60.855 61.300 -0.234 0.000 1.110 397 I CB -0.033 37.882 38.000 -0.142 0.000 1.082 397 I HN -0.092 nan 8.210 nan 0.000 0.402 403 F N 3.452 123.172 119.950 -0.383 0.000 2.701 403 F HA 0.304 4.831 4.527 -0.001 0.000 0.315 403 F C 1.511 176.815 175.800 -0.827 0.000 1.277 403 F CA -0.237 57.270 58.000 -0.822 0.000 1.180 403 F CB 1.234 39.824 39.000 -0.683 0.000 1.273 403 F HN 0.088 nan 8.300 nan 0.000 0.532 404 S N -0.266 115.139 115.700 -0.492 0.000 2.515 404 S HA -0.168 4.302 4.470 -0.001 0.000 0.231 404 S C 1.320 175.798 174.600 -0.203 0.000 0.987 404 S CA 0.451 58.497 58.200 -0.256 0.000 0.936 404 S CB -0.856 62.281 63.200 -0.104 0.000 0.766 404 S HN 0.602 nan 8.310 nan 0.000 0.528 405 F N -0.722 119.178 119.950 -0.084 0.000 2.695 405 F HA 0.516 5.043 4.527 -0.001 0.000 0.303 405 F C 1.508 177.140 175.800 -0.280 0.000 1.091 405 F CA -0.848 57.044 58.000 -0.180 0.000 1.300 405 F CB -0.333 38.507 39.000 -0.268 0.000 1.071 405 F HN 0.004 nan 8.300 nan 0.000 0.578 406 I N 1.641 122.007 120.570 -0.340 0.000 2.163 406 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 406 I C 2.344 178.346 176.117 -0.192 0.000 1.085 406 I CA 1.440 62.514 61.300 -0.376 0.000 1.347 406 I CB -0.964 36.659 38.000 -0.629 0.000 1.044 406 I HN 0.277 nan 8.210 nan 0.000 0.408 407 K N 0.394 120.721 120.400 -0.120 0.000 2.009 407 K HA -0.256 4.064 4.320 -0.001 0.000 0.210 407 K C 2.039 178.663 176.600 0.040 0.000 1.049 407 K CA 1.844 58.121 56.287 -0.017 0.000 0.929 407 K CB -0.236 32.255 32.500 -0.015 0.000 0.714 407 K HN 0.322 nan 8.250 nan 0.000 0.440 408 E N 0.843 121.065 120.200 0.036 0.000 2.118 408 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 408 E C 1.912 178.561 176.600 0.081 0.000 0.992 408 E CA 1.088 57.535 56.400 0.079 0.000 0.804 408 E CB -0.015 29.758 29.700 0.121 0.000 0.741 408 E HN 0.285 nan 8.360 nan 0.000 0.458 409 I N 0.761 121.338 120.570 0.012 0.000 2.286 409 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 409 I C 2.296 178.531 176.117 0.197 0.000 1.104 409 I CA 1.074 62.419 61.300 0.073 0.000 1.397 409 I CB -0.227 37.798 38.000 0.042 0.000 1.072 409 I HN 0.154 nan 8.210 nan 0.000 0.417 410 E N 0.698 121.040 120.200 0.237 0.000 2.070 410 E HA -0.244 4.106 4.350 -0.001 0.000 0.197 410 E C 1.949 178.738 176.600 0.315 0.000 1.004 410 E CA 1.196 57.817 56.400 0.369 0.000 0.805 410 E CB -0.102 29.838 29.700 0.401 0.000 0.744 410 E HN 0.417 nan 8.360 nan 0.000 0.451 411 E N 0.429 120.748 120.200 0.199 0.000 2.333 411 E HA -0.165 4.184 4.350 -0.001 0.000 0.198 411 E C 1.625 178.312 176.600 0.145 0.000 1.007 411 E CA 0.834 57.322 56.400 0.146 0.000 0.845 411 E CB -0.014 29.750 29.700 0.107 0.000 0.766 411 E HN 0.165 nan 8.360 nan 0.000 0.507 412 K N -0.188 120.312 120.400 0.166 0.000 2.354 412 K HA 0.159 4.478 4.320 -0.001 0.000 0.194 412 K C 0.928 177.622 176.600 0.157 0.000 1.038 412 K CA -0.078 56.303 56.287 0.157 0.000 1.052 412 K CB 0.490 33.096 32.500 0.177 0.000 0.861 412 K HN -0.045 nan 8.250 nan 0.000 0.535 413 L N 0.000 121.330 121.223 0.178 0.000 2.949 413 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 413 L CA 0.000 54.935 54.840 0.158 0.000 0.813 413 L CB 0.000 42.120 42.059 0.101 0.000 0.961 413 L HN 0.000 nan 8.230 nan 0.000 0.502