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 3h6k_1_C DATA FIRST_RESID 24 DATA SEQUENCE NEEFRPEMLQ GKKVIVTGAS KGIGREMAYH LAKMGAHVVV TARSKETLQK DATA SEQUENCE VVSHCLELGA ASAHYIAGTM EDMTFAEQFV AQAGKLMGGL DMLILNHITN DATA SEQUENCE TSLNLFHDDI HHVRKSMEVN FLSYVVLTVA ALPMLKQSNG SIVVVSSLAG DATA SEQUENCE KVAYPMVAAY SASKFALDGF FSSIRKEYSV SRVNVSITLC VLGLIDTETA DATA SEQUENCE MKAVSGIVHM QAAPKEECAL EIIKGGALRQ EEVYYDSSLW TTLLIRNPSR DATA SEQUENCE KILEFLYSTS 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.523 175.510 0.021 0.000 1.280 24 N CA 0.000 53.062 53.050 0.021 0.000 0.885 24 N CB 0.000 38.499 38.487 0.020 0.000 1.341 25 E N -0.541 119.675 120.200 0.028 0.000 2.394 25 E HA 0.704 5.053 4.350 -0.002 0.000 0.266 25 E C -0.356 176.272 176.600 0.047 0.000 1.065 25 E CA -0.170 56.247 56.400 0.029 0.000 0.885 25 E CB -0.033 29.677 29.700 0.017 0.000 1.659 25 E HN 0.815 nan 8.360 nan 0.000 0.462 26 E N -0.426 119.803 120.200 0.048 0.000 2.425 26 E HA 0.514 4.863 4.350 -0.002 0.000 0.258 26 E C -0.304 176.360 176.600 0.108 0.000 1.151 26 E CA 0.163 56.611 56.400 0.080 0.000 0.958 26 E CB 0.113 29.852 29.700 0.065 0.000 0.968 26 E HN 1.311 nan 8.360 nan 0.000 0.451 27 F N 1.117 121.066 119.950 -0.001 0.000 2.404 27 F HA 0.541 5.067 4.527 -0.002 0.000 0.345 27 F C 0.471 176.271 175.800 -0.000 0.000 1.110 27 F CA -0.630 57.368 58.000 -0.003 0.000 1.130 27 F CB 1.092 40.086 39.000 -0.010 0.000 1.129 27 F HN 0.373 nan 8.300 nan 0.000 0.500 28 R N 6.620 126.620 120.500 -0.833 0.000 2.599 28 R HA 0.285 4.624 4.340 -0.002 0.000 0.295 28 R C -2.110 173.594 176.300 -0.994 0.000 0.963 28 R CA -1.770 53.937 56.100 -0.656 0.000 0.883 28 R CB 1.721 31.838 30.300 -0.304 0.000 1.171 28 R HN 0.382 nan 8.270 nan 0.000 0.450 29 P HA -0.187 nan 4.420 nan 0.000 0.216 29 P C 0.411 177.586 177.300 -0.207 0.000 1.150 29 P CA 1.262 64.213 63.100 -0.248 0.000 0.843 29 P CB 0.372 32.063 31.700 -0.016 0.000 0.787 30 E N -1.053 119.034 120.200 -0.188 0.000 2.284 30 E HA -0.187 4.162 4.350 -0.002 0.000 0.200 30 E C 1.864 178.390 176.600 -0.123 0.000 1.008 30 E CA 1.144 57.471 56.400 -0.122 0.000 0.829 30 E CB -1.051 28.587 29.700 -0.104 0.000 0.744 30 E HN 0.337 nan 8.360 nan 0.000 0.491 31 M N -0.607 118.871 119.600 -0.205 0.000 2.346 31 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 31 M C 1.064 177.337 176.300 -0.045 0.000 1.064 31 M CA 0.881 56.096 55.300 -0.141 0.000 1.083 31 M CB 0.017 32.488 32.600 -0.216 0.000 1.399 31 M HN 0.103 nan 8.290 nan 0.000 0.435 32 L N -0.560 120.649 121.223 -0.024 0.000 2.616 32 L HA 0.150 4.489 4.340 -0.002 0.000 0.229 32 L C 0.898 177.777 176.870 0.016 0.000 1.110 32 L CA 0.488 55.349 54.840 0.035 0.000 0.884 32 L CB -0.642 41.471 42.059 0.090 0.000 1.115 32 L HN 0.320 nan 8.230 nan 0.000 0.481 33 Q N 0.498 120.291 119.800 -0.012 0.000 2.275 33 Q HA 0.165 4.504 4.340 -0.002 0.000 0.293 33 Q C 1.170 177.164 176.000 -0.010 0.000 1.129 33 Q CA 1.022 56.811 55.803 -0.023 0.000 0.971 33 Q CB 0.087 28.806 28.738 -0.031 0.000 1.098 33 Q HN 0.494 nan 8.270 nan 0.000 0.386 34 G N 3.148 111.927 108.800 -0.035 0.000 2.162 34 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.260 34 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.260 34 G C -0.236 174.756 174.900 0.153 0.000 0.976 34 G CA -0.052 45.063 45.100 0.024 0.000 0.655 34 G HN 0.493 nan 8.290 nan 0.000 0.533 35 K N 0.557 121.018 120.400 0.102 0.000 2.270 35 K HA 0.326 4.644 4.320 -0.002 0.000 0.276 35 K C 0.490 177.199 176.600 0.182 0.000 1.023 35 K CA -0.049 56.309 56.287 0.119 0.000 0.955 35 K CB 0.825 33.372 32.500 0.078 0.000 0.975 35 K HN 0.354 nan 8.250 nan 0.000 0.471 36 K N 1.748 122.233 120.400 0.142 0.000 2.268 36 K HA 0.295 4.614 4.320 -0.002 0.000 0.276 36 K C -0.578 176.074 176.600 0.088 0.000 1.080 36 K CA -0.457 55.904 56.287 0.124 0.000 0.910 36 K CB 0.963 33.480 32.500 0.028 0.000 1.163 36 K HN 0.160 nan 8.250 nan 0.000 0.465 37 V N 4.823 124.800 119.914 0.106 0.000 2.604 37 V HA 0.442 4.561 4.120 -0.002 0.000 0.305 37 V C -0.080 176.071 176.094 0.095 0.000 1.043 37 V CA -0.940 61.413 62.300 0.087 0.000 0.888 37 V CB 1.712 33.588 31.823 0.089 0.000 0.995 37 V HN 0.639 nan 8.190 nan 0.000 0.429 38 I N 3.660 124.283 120.570 0.090 0.000 2.498 38 I HA 0.587 4.756 4.170 -0.002 0.000 0.301 38 I C -0.824 175.365 176.117 0.120 0.000 0.984 38 I CA -0.816 60.567 61.300 0.139 0.000 1.204 38 I CB 2.110 40.212 38.000 0.169 0.000 1.362 38 I HN 0.297 nan 8.210 nan 0.000 0.471 39 V N 3.827 123.826 119.914 0.141 0.000 2.498 39 V HA 0.186 4.305 4.120 -0.002 0.000 0.283 39 V C 0.234 176.369 176.094 0.069 0.000 1.015 39 V CA -0.700 61.646 62.300 0.077 0.000 0.867 39 V CB 1.515 33.370 31.823 0.054 0.000 1.025 39 V HN 0.916 nan 8.190 nan 0.000 0.441 40 T N 0.673 115.250 114.554 0.038 0.000 2.754 40 T HA 0.512 4.861 4.350 -0.002 0.000 0.286 40 T C 1.182 175.916 174.700 0.057 0.000 0.997 40 T CA 0.396 62.502 62.100 0.010 0.000 0.982 40 T CB 1.231 70.157 68.868 0.096 0.000 1.027 40 T HN 2.028 nan 8.240 nan 0.000 0.529 41 G N -0.011 108.828 108.800 0.065 0.000 2.421 41 G HA2 0.008 3.967 3.960 -0.002 0.000 0.300 41 G HA3 0.008 3.967 3.960 -0.002 0.000 0.300 41 G C 0.585 175.502 174.900 0.029 0.000 0.974 41 G CA 0.186 45.337 45.100 0.085 0.000 1.062 41 G HN 1.530 nan 8.290 nan 0.000 0.514 42 A N -0.286 122.532 122.820 -0.003 0.000 2.430 42 A HA 0.575 4.894 4.320 -0.002 0.000 0.243 42 A C 2.177 179.721 177.584 -0.066 0.000 1.254 42 A CA 1.289 53.307 52.037 -0.033 0.000 0.914 42 A CB -0.048 18.945 19.000 -0.012 0.000 0.998 42 A HN 1.502 nan 8.150 nan 0.000 0.515 43 S N 0.557 116.226 115.700 -0.051 0.000 2.453 43 S HA 0.038 4.507 4.470 -0.002 0.000 0.231 43 S C 0.825 175.386 174.600 -0.065 0.000 1.005 43 S CA 0.779 58.940 58.200 -0.065 0.000 0.949 43 S CB -0.285 62.877 63.200 -0.063 0.000 0.774 43 S HN 0.713 nan 8.310 nan 0.000 0.510 44 K N -1.434 118.934 120.400 -0.053 0.000 2.556 44 K HA 0.608 4.927 4.320 -0.002 0.000 0.289 44 K C 0.508 177.087 176.600 -0.036 0.000 1.040 44 K CA -0.706 55.553 56.287 -0.047 0.000 0.894 44 K CB 0.306 32.793 32.500 -0.022 0.000 1.547 44 K HN 0.413 nan 8.250 nan 0.000 0.417 45 G N 0.730 109.517 108.800 -0.022 0.000 2.575 45 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.267 45 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.267 45 G C 0.826 175.719 174.900 -0.013 0.000 1.264 45 G CA 0.265 45.362 45.100 -0.004 0.000 0.935 45 G HN 0.678 nan 8.290 nan 0.000 0.568 46 I N 1.400 121.972 120.570 0.004 0.000 2.151 46 I HA -0.193 3.976 4.170 -0.002 0.000 0.243 46 I C 3.142 179.248 176.117 -0.018 0.000 1.080 46 I CA 2.192 63.491 61.300 -0.002 0.000 1.339 46 I CB -1.031 36.971 38.000 0.005 0.000 1.039 46 I HN 0.721 nan 8.210 nan 0.000 0.409 47 G N 0.985 109.774 108.800 -0.018 0.000 2.476 47 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.218 47 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.218 47 G C 1.805 176.655 174.900 -0.084 0.000 1.164 47 G CA 0.981 46.063 45.100 -0.029 0.000 0.768 47 G HN 0.351 nan 8.290 nan 0.000 0.560 48 R N 0.344 120.760 120.500 -0.140 0.000 2.092 48 R HA -0.068 4.271 4.340 -0.002 0.000 0.231 48 R C 2.263 178.303 176.300 -0.433 0.000 1.119 48 R CA 1.483 57.386 56.100 -0.328 0.000 0.970 48 R CB -0.232 29.869 30.300 -0.331 0.000 0.864 48 R HN 0.233 nan 8.270 nan 0.000 0.440 49 E N 0.806 120.903 120.200 -0.172 0.000 2.077 49 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 49 E C 2.058 178.730 176.600 0.120 0.000 0.989 49 E CA 1.404 57.800 56.400 -0.008 0.000 0.800 49 E CB -0.313 29.439 29.700 0.085 0.000 0.746 49 E HN 0.462 nan 8.360 nan 0.000 0.452 50 M N 0.252 119.895 119.600 0.071 0.000 2.117 50 M HA -0.142 4.337 4.480 -0.002 0.000 0.262 50 M C 2.371 178.729 176.300 0.096 0.000 1.065 50 M CA 1.611 56.969 55.300 0.097 0.000 1.114 50 M CB -0.340 32.271 32.600 0.019 0.000 1.361 50 M HN 0.083 nan 8.290 nan 0.000 0.408 51 A N -0.241 122.579 122.820 -0.001 0.000 1.877 51 A HA -0.183 4.136 4.320 -0.002 0.000 0.216 51 A C 1.814 179.473 177.584 0.125 0.000 1.186 51 A CA 1.465 53.513 52.037 0.017 0.000 0.620 51 A CB -1.008 17.950 19.000 -0.070 0.000 0.822 51 A HN 0.439 nan 8.150 nan 0.000 0.443 52 Y N 0.010 120.345 120.300 0.058 0.000 2.181 52 Y HA -0.190 4.359 4.550 -0.002 0.000 0.288 52 Y C 2.623 178.510 175.900 -0.023 0.000 1.146 52 Y CA 0.962 59.071 58.100 0.015 0.000 1.164 52 Y CB -1.099 37.355 38.460 -0.011 0.000 0.982 52 Y HN 0.465 nan 8.280 nan 0.000 0.515 53 H N -0.404 118.781 119.070 0.192 0.000 2.293 53 H HA -0.111 4.444 4.556 -0.002 0.000 0.300 53 H C 2.397 177.786 175.328 0.100 0.000 1.082 53 H CA 1.684 57.803 56.048 0.118 0.000 1.308 53 H CB -0.551 29.254 29.762 0.073 0.000 1.375 53 H HN 0.292 nan 8.280 nan 0.000 0.495 54 L N 0.204 121.561 121.223 0.224 0.000 2.187 54 L HA -0.151 4.188 4.340 -0.002 0.000 0.213 54 L C 2.747 179.681 176.870 0.107 0.000 1.100 54 L CA 0.870 55.798 54.840 0.146 0.000 0.765 54 L CB -0.359 41.770 42.059 0.118 0.000 0.904 54 L HN 0.216 nan 8.230 nan 0.000 0.437 55 A N -0.409 122.481 122.820 0.117 0.000 2.016 55 A HA -0.113 4.206 4.320 -0.002 0.000 0.217 55 A C 2.294 179.896 177.584 0.029 0.000 1.162 55 A CA 0.947 53.025 52.037 0.070 0.000 0.662 55 A CB -0.142 18.921 19.000 0.105 0.000 0.812 55 A HN 0.277 nan 8.150 nan 0.000 0.450 56 K N -0.584 119.846 120.400 0.050 0.000 2.155 56 K HA 0.073 4.392 4.320 -0.002 0.000 0.203 56 K C 1.276 177.897 176.600 0.036 0.000 1.052 56 K CA 1.142 57.445 56.287 0.027 0.000 0.948 56 K CB -0.174 32.352 32.500 0.045 0.000 0.728 56 K HN 0.504 nan 8.250 nan 0.000 0.448 57 M N 0.199 119.837 119.600 0.063 0.000 2.633 57 M HA 0.110 4.589 4.480 -0.002 0.000 0.226 57 M C 0.456 176.759 176.300 0.005 0.000 1.137 57 M CA 0.298 55.627 55.300 0.048 0.000 1.020 57 M CB 0.368 33.022 32.600 0.091 0.000 1.675 57 M HN 0.274 nan 8.290 nan 0.000 0.500 58 G N 1.600 110.390 108.800 -0.016 0.000 2.272 58 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.280 58 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.280 58 G C 0.001 174.836 174.900 -0.109 0.000 1.067 58 G CA 0.154 45.216 45.100 -0.064 0.000 0.902 58 G HN 0.697 nan 8.290 nan 0.000 0.500 59 A N 0.159 122.934 122.820 -0.075 0.000 2.269 59 A HA 0.785 5.104 4.320 -0.002 0.000 0.319 59 A C 0.347 177.838 177.584 -0.155 0.000 1.110 59 A CA -0.659 51.331 52.037 -0.078 0.000 0.847 59 A CB 0.609 19.627 19.000 0.029 0.000 1.161 59 A HN 0.495 nan 8.150 nan 0.000 0.497 60 H N 0.014 119.115 119.070 0.051 0.000 2.502 60 H HA 0.453 5.008 4.556 -0.002 0.000 0.327 60 H C -0.314 175.057 175.328 0.073 0.000 1.099 60 H CA 0.105 56.190 56.048 0.063 0.000 1.323 60 H CB 1.260 31.056 29.762 0.057 0.000 1.450 60 H HN 0.614 nan 8.280 nan 0.000 0.502 61 V N 0.652 120.685 119.914 0.200 0.000 2.760 61 V HA 0.474 4.593 4.120 -0.002 0.000 0.309 61 V C -0.759 175.446 176.094 0.185 0.000 1.077 61 V CA -0.821 61.576 62.300 0.162 0.000 0.910 61 V CB 1.807 33.707 31.823 0.129 0.000 1.008 61 V HN 0.404 nan 8.190 nan 0.000 0.424 62 V N 5.915 125.936 119.914 0.178 0.000 2.350 62 V HA 0.576 4.695 4.120 -0.002 0.000 0.285 62 V C 0.311 176.584 176.094 0.299 0.000 1.014 62 V CA -0.177 62.254 62.300 0.218 0.000 0.831 62 V CB 1.394 33.276 31.823 0.100 0.000 1.000 62 V HN 1.091 nan 8.190 nan 0.000 0.433 63 V N 2.303 122.392 119.914 0.293 0.000 2.973 63 V HA 0.962 5.081 4.120 -0.002 0.000 0.314 63 V C -0.048 176.213 176.094 0.279 0.000 1.066 63 V CA -0.246 62.197 62.300 0.239 0.000 1.021 63 V CB 1.792 33.706 31.823 0.151 0.000 1.076 63 V HN 0.832 nan 8.190 nan 0.000 0.462 64 T N 0.795 115.412 114.554 0.106 0.000 2.957 64 T HA 0.800 5.148 4.350 -0.002 0.000 0.336 64 T C -0.694 173.966 174.700 -0.068 0.000 1.462 64 T CA 0.479 62.579 62.100 0.001 0.000 1.073 64 T CB 1.416 70.061 68.868 -0.372 0.000 1.319 64 T HN 2.213 nan 8.240 nan 0.000 0.485 65 A N 2.976 125.764 122.820 -0.054 0.000 2.799 65 A HA 0.682 5.001 4.320 -0.002 0.000 0.308 65 A C 0.053 177.587 177.584 -0.082 0.000 1.108 65 A CA -0.520 51.475 52.037 -0.070 0.000 0.600 65 A CB 0.384 19.355 19.000 -0.049 0.000 1.452 65 A HN 0.754 nan 8.150 nan 0.000 0.617 66 R N 0.153 120.602 120.500 -0.085 0.000 2.237 66 R HA 0.222 4.561 4.340 -0.002 0.000 0.195 66 R C 0.106 176.352 176.300 -0.091 0.000 0.956 66 R CA 0.750 56.788 56.100 -0.102 0.000 1.029 66 R CB 0.190 30.431 30.300 -0.098 0.000 0.972 66 R HN 0.445 nan 8.270 nan 0.000 0.493 67 S N 2.488 118.134 115.700 -0.089 0.000 2.962 67 S HA -0.008 4.461 4.470 -0.002 0.000 0.320 67 S C 1.006 175.505 174.600 -0.169 0.000 1.186 67 S CA 0.101 58.240 58.200 -0.102 0.000 1.180 67 S CB 0.437 63.584 63.200 -0.089 0.000 1.491 67 S HN 0.250 nan 8.310 nan 0.000 0.556 68 K N 2.909 123.220 120.400 -0.149 0.000 2.020 68 K HA -0.232 4.086 4.320 -0.002 0.000 0.212 68 K C 1.833 178.253 176.600 -0.300 0.000 1.050 68 K CA 1.757 57.915 56.287 -0.216 0.000 0.929 68 K CB -0.110 32.368 32.500 -0.035 0.000 0.714 68 K HN 0.422 nan 8.250 nan 0.000 0.443 69 E N -0.236 119.876 120.200 -0.148 0.000 2.077 69 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 69 E C 1.761 178.285 176.600 -0.127 0.000 0.989 69 E CA 1.949 58.286 56.400 -0.104 0.000 0.800 69 E CB -0.098 29.573 29.700 -0.049 0.000 0.746 69 E HN 0.370 nan 8.360 nan 0.000 0.452 70 T N 0.427 114.903 114.554 -0.131 0.000 2.857 70 T HA -0.029 4.320 4.350 -0.002 0.000 0.266 70 T C 1.817 176.436 174.700 -0.134 0.000 1.048 70 T CA 0.755 62.796 62.100 -0.099 0.000 1.139 70 T CB -0.193 68.630 68.868 -0.074 0.000 0.874 70 T HN 0.100 nan 8.240 nan 0.000 0.455 71 L N 1.057 122.126 121.223 -0.256 0.000 2.081 71 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 71 L C 2.851 179.555 176.870 -0.276 0.000 1.080 71 L CA 1.252 55.897 54.840 -0.324 0.000 0.754 71 L CB -0.437 41.265 42.059 -0.595 0.000 0.893 71 L HN 0.235 nan 8.230 nan 0.000 0.433 72 Q N 0.774 120.371 119.800 -0.338 0.000 2.079 72 Q HA -0.239 4.100 4.340 -0.002 0.000 0.200 72 Q C 2.135 178.173 176.000 0.062 0.000 0.974 72 Q CA 1.814 57.608 55.803 -0.016 0.000 0.840 72 Q CB -0.191 28.572 28.738 0.041 0.000 0.898 72 Q HN 0.336 nan 8.270 nan 0.000 0.430 73 K N -0.666 119.750 120.400 0.026 0.000 2.147 73 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 73 K C 1.708 178.398 176.600 0.151 0.000 1.049 73 K CA 1.415 57.744 56.287 0.070 0.000 0.936 73 K CB -0.005 32.516 32.500 0.035 0.000 0.722 73 K HN 0.176 nan 8.250 nan 0.000 0.446 74 V N 1.080 121.082 119.914 0.147 0.000 2.270 74 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 74 V C 2.489 178.768 176.094 0.309 0.000 1.043 74 V CA 1.413 63.871 62.300 0.263 0.000 1.014 74 V CB -0.236 31.629 31.823 0.070 0.000 0.645 74 V HN 0.132 nan 8.190 nan 0.000 0.447 75 V N 0.090 120.124 119.914 0.200 0.000 2.231 75 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 75 V C 2.648 178.824 176.094 0.137 0.000 1.054 75 V CA 2.601 65.006 62.300 0.175 0.000 1.015 75 V CB -0.847 31.098 31.823 0.204 0.000 0.638 75 V HN 0.562 nan 8.190 nan 0.000 0.444 76 S N -1.294 114.485 115.700 0.133 0.000 2.374 76 S HA -0.318 4.151 4.470 -0.002 0.000 0.227 76 S C 1.942 176.597 174.600 0.090 0.000 1.037 76 S CA 2.174 60.429 58.200 0.092 0.000 1.024 76 S CB -0.504 62.749 63.200 0.090 0.000 0.861 76 S HN 0.806 nan 8.310 nan 0.000 0.456 77 H N -0.096 119.001 119.070 0.046 0.000 2.428 77 H HA 0.019 4.574 4.556 -0.002 0.000 0.296 77 H C 2.125 177.431 175.328 -0.037 0.000 1.062 77 H CA 1.261 57.285 56.048 -0.040 0.000 1.350 77 H CB -0.441 29.234 29.762 -0.146 0.000 1.403 77 H HN 0.374 nan 8.280 nan 0.000 0.533 78 C N -0.032 119.331 119.300 0.106 0.000 2.436 78 C HA -0.118 4.341 4.460 -0.002 0.000 0.277 78 C C 2.823 177.781 174.990 -0.054 0.000 1.241 78 C CA 0.959 60.018 59.018 0.068 0.000 1.721 78 C CB -1.125 26.706 27.740 0.153 0.000 2.043 78 C HN 0.557 nan 8.230 nan 0.000 0.472 79 L N 0.633 121.830 121.223 -0.043 0.000 2.013 79 L HA -0.243 4.096 4.340 -0.002 0.000 0.212 79 L C 2.690 179.496 176.870 -0.106 0.000 1.073 79 L CA 2.041 56.843 54.840 -0.064 0.000 0.753 79 L CB -0.961 41.070 42.059 -0.046 0.000 0.890 79 L HN 0.470 nan 8.230 nan 0.000 0.432 80 E N 0.550 120.655 120.200 -0.158 0.000 2.118 80 E HA -0.219 4.130 4.350 -0.002 0.000 0.195 80 E C 2.232 178.674 176.600 -0.262 0.000 0.992 80 E CA 1.015 57.288 56.400 -0.211 0.000 0.804 80 E CB -0.010 29.529 29.700 -0.268 0.000 0.741 80 E HN 0.503 nan 8.360 nan 0.000 0.458 81 L N -0.868 120.152 121.223 -0.337 0.000 2.552 81 L HA 0.068 4.407 4.340 -0.002 0.000 0.227 81 L C 1.361 178.151 176.870 -0.134 0.000 1.146 81 L CA 0.687 55.366 54.840 -0.269 0.000 0.858 81 L CB 0.131 42.020 42.059 -0.283 0.000 0.969 81 L HN 0.430 nan 8.230 nan 0.000 0.451 82 G N -0.233 108.501 108.800 -0.109 0.000 2.141 82 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.164 82 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.164 82 G C 0.334 175.196 174.900 -0.063 0.000 1.009 82 G CA -0.211 44.845 45.100 -0.073 0.000 0.677 82 G HN 0.417 nan 8.290 nan 0.000 0.508 83 A N 0.077 122.863 122.820 -0.057 0.000 2.520 83 A HA 0.702 5.021 4.320 -0.002 0.000 0.235 83 A C 1.780 179.309 177.584 -0.090 0.000 1.065 83 A CA 1.138 53.143 52.037 -0.053 0.000 0.764 83 A CB 0.402 19.390 19.000 -0.019 0.000 1.002 83 A HN 1.812 nan 8.150 nan 0.000 0.502 84 A N 1.582 124.296 122.820 -0.177 0.000 1.968 84 A HA 0.381 4.700 4.320 -0.002 0.000 0.217 84 A C 1.087 178.602 177.584 -0.114 0.000 1.169 84 A CA 1.577 53.451 52.037 -0.271 0.000 0.638 84 A CB -0.497 18.085 19.000 -0.697 0.000 0.812 84 A HN 2.247 nan 8.150 nan 0.000 0.446 85 S N -3.358 112.332 115.700 -0.018 0.000 2.580 85 S HA 0.630 5.099 4.470 -0.002 0.000 0.281 85 S C -0.962 173.689 174.600 0.085 0.000 1.129 85 S CA -0.102 58.173 58.200 0.126 0.000 0.862 85 S CB 0.816 64.254 63.200 0.398 0.000 1.090 85 S HN 1.660 nan 8.310 nan 0.000 0.451 86 A N 1.765 124.519 122.820 -0.110 0.000 2.402 86 A HA 0.856 5.175 4.320 -0.002 0.000 0.291 86 A C -1.261 176.104 177.584 -0.365 0.000 1.051 86 A CA -0.550 51.435 52.037 -0.085 0.000 0.716 86 A CB 0.788 19.774 19.000 -0.024 0.000 1.223 86 A HN 0.966 nan 8.150 nan 0.000 0.425 87 H N -0.138 119.001 119.070 0.116 0.000 2.928 87 H HA 0.680 5.234 4.556 -0.002 0.000 0.371 87 H C -1.138 174.297 175.328 0.179 0.000 1.186 87 H CA -0.397 55.704 56.048 0.088 0.000 1.134 87 H CB 1.801 31.572 29.762 0.014 0.000 1.824 87 H HN 0.806 nan 8.280 nan 0.000 0.554 88 Y N -0.254 120.186 120.300 0.234 0.000 2.499 88 Y HA 0.765 5.314 4.550 -0.002 0.000 0.347 88 Y C -1.672 174.372 175.900 0.241 0.000 0.987 88 Y CA -1.476 56.753 58.100 0.215 0.000 1.044 88 Y CB 1.112 39.660 38.460 0.147 0.000 1.245 88 Y HN 0.503 nan 8.280 nan 0.000 0.461 89 I N 3.536 124.440 120.570 0.557 0.000 2.499 89 I HA 0.698 4.867 4.170 -0.002 0.000 0.288 89 I C -0.756 175.694 176.117 0.556 0.000 1.048 89 I CA -1.288 60.320 61.300 0.514 0.000 1.062 89 I CB 2.039 40.393 38.000 0.590 0.000 1.238 89 I HN 0.936 nan 8.210 nan 0.000 0.426 90 A N 4.513 127.595 122.820 0.435 0.000 2.305 90 A HA 0.974 5.293 4.320 -0.002 0.000 0.322 90 A C 0.017 177.514 177.584 -0.144 0.000 1.187 90 A CA -0.303 51.842 52.037 0.181 0.000 0.825 90 A CB 1.193 20.281 19.000 0.147 0.000 1.164 90 A HN 0.940 nan 8.150 nan 0.000 0.498 91 G N -0.529 108.007 108.800 -0.439 0.000 2.451 91 G HA2 0.519 4.478 3.960 -0.002 0.000 0.292 91 G HA3 0.519 4.478 3.960 -0.002 0.000 0.292 91 G C -0.950 173.540 174.900 -0.683 0.000 1.427 91 G CA 0.210 44.578 45.100 -1.220 0.000 0.792 91 G HN 1.051 nan 8.290 nan 0.000 0.498 92 T N 0.518 114.728 114.554 -0.572 0.000 2.779 92 T HA 0.431 4.780 4.350 -0.002 0.000 0.280 92 T C 1.301 175.977 174.700 -0.041 0.000 0.987 92 T CA -0.638 61.337 62.100 -0.208 0.000 0.966 92 T CB 0.797 69.586 68.868 -0.133 0.000 0.933 92 T HN 0.322 nan 8.240 nan 0.000 0.442 93 M N 3.301 122.890 119.600 -0.018 0.000 2.686 93 M HA 0.075 4.554 4.480 -0.002 0.000 0.246 93 M C 1.514 177.868 176.300 0.089 0.000 1.096 93 M CA 0.716 56.035 55.300 0.032 0.000 1.076 93 M CB -0.801 31.677 32.600 -0.203 0.000 1.504 93 M HN 0.759 nan 8.290 nan 0.000 0.524 94 E N 0.041 120.280 120.200 0.066 0.000 2.204 94 E HA -0.125 4.224 4.350 -0.002 0.000 0.194 94 E C 0.436 177.077 176.600 0.068 0.000 0.989 94 E CA 0.480 56.919 56.400 0.065 0.000 0.824 94 E CB -0.036 29.691 29.700 0.045 0.000 0.756 94 E HN 0.315 nan 8.360 nan 0.000 0.477 95 D N 0.664 121.115 120.400 0.084 0.000 2.441 95 D HA 0.026 4.665 4.640 -0.002 0.000 0.221 95 D C 1.000 177.389 176.300 0.148 0.000 1.156 95 D CA -0.129 53.936 54.000 0.108 0.000 0.896 95 D CB 0.610 41.474 40.800 0.107 0.000 1.028 95 D HN -0.120 nan 8.370 nan 0.000 0.509 96 M N 1.888 121.545 119.600 0.094 0.000 2.149 96 M HA -0.126 4.353 4.480 -0.002 0.000 0.261 96 M C 1.708 178.051 176.300 0.071 0.000 1.064 96 M CA 1.134 56.476 55.300 0.071 0.000 1.102 96 M CB -1.177 31.446 32.600 0.038 0.000 1.369 96 M HN 0.289 nan 8.290 nan 0.000 0.408 97 T N 0.766 115.372 114.554 0.087 0.000 2.821 97 T HA -0.137 4.212 4.350 -0.002 0.000 0.267 97 T C 1.515 176.281 174.700 0.111 0.000 1.046 97 T CA 1.137 63.285 62.100 0.080 0.000 1.139 97 T CB -0.484 68.431 68.868 0.078 0.000 0.871 97 T HN 0.342 nan 8.240 nan 0.000 0.454 98 F N 2.436 122.405 119.950 0.032 0.000 2.161 98 F HA -0.016 4.510 4.527 -0.002 0.000 0.300 98 F C 2.343 178.189 175.800 0.078 0.000 1.089 98 F CA 0.857 58.885 58.000 0.047 0.000 1.282 98 F CB -0.686 38.328 39.000 0.023 0.000 1.010 98 F HN 0.139 nan 8.300 nan 0.000 0.485 99 A N 0.956 123.708 122.820 -0.115 0.000 1.877 99 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 99 A C 2.184 179.700 177.584 -0.114 0.000 1.186 99 A CA 1.730 53.659 52.037 -0.180 0.000 0.620 99 A CB -1.071 17.922 19.000 -0.011 0.000 0.822 99 A HN 0.669 nan 8.150 nan 0.000 0.443 100 E N -0.368 119.798 120.200 -0.057 0.000 2.150 100 E HA -0.243 4.106 4.350 -0.002 0.000 0.193 100 E C 1.921 178.480 176.600 -0.069 0.000 0.985 100 E CA 1.255 57.632 56.400 -0.038 0.000 0.814 100 E CB -0.408 29.283 29.700 -0.015 0.000 0.752 100 E HN 0.762 nan 8.360 nan 0.000 0.466 101 Q N -0.021 119.723 119.800 -0.094 0.000 2.123 101 Q HA -0.086 4.253 4.340 -0.002 0.000 0.199 101 Q C 1.935 177.843 176.000 -0.153 0.000 0.966 101 Q CA 1.288 57.036 55.803 -0.092 0.000 0.845 101 Q CB -0.208 28.513 28.738 -0.027 0.000 0.907 101 Q HN 0.362 nan 8.270 nan 0.000 0.439 102 F N 0.535 120.207 119.950 -0.463 0.000 2.171 102 F HA -0.191 4.335 4.527 -0.002 0.000 0.300 102 F C 1.785 177.446 175.800 -0.232 0.000 1.090 102 F CA 0.961 58.686 58.000 -0.458 0.000 1.293 102 F CB -0.083 38.437 39.000 -0.801 0.000 1.013 102 F HN -0.204 nan 8.300 nan 0.000 0.486 103 V N 0.589 120.333 119.914 -0.284 0.000 2.379 103 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 103 V C 2.782 178.702 176.094 -0.291 0.000 1.044 103 V CA 1.581 63.691 62.300 -0.317 0.000 1.036 103 V CB -1.394 30.382 31.823 -0.079 0.000 0.664 103 V HN 0.494 nan 8.190 nan 0.000 0.453 104 A N -0.692 122.009 122.820 -0.199 0.000 1.858 104 A HA -0.290 4.029 4.320 -0.002 0.000 0.216 104 A C 2.160 179.630 177.584 -0.191 0.000 1.190 104 A CA 2.002 53.946 52.037 -0.156 0.000 0.617 104 A CB -0.577 18.361 19.000 -0.104 0.000 0.827 104 A HN 0.595 nan 8.150 nan 0.000 0.443 105 Q N -0.697 118.974 119.800 -0.214 0.000 2.029 105 Q HA -0.278 4.061 4.340 -0.002 0.000 0.209 105 Q C 2.479 178.308 176.000 -0.286 0.000 0.999 105 Q CA 1.882 57.555 55.803 -0.216 0.000 0.857 105 Q CB -0.508 28.116 28.738 -0.190 0.000 0.926 105 Q HN 0.689 nan 8.270 nan 0.000 0.415 106 A N 0.858 123.401 122.820 -0.461 0.000 1.908 106 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 106 A C 2.305 179.726 177.584 -0.271 0.000 1.181 106 A CA 1.842 53.608 52.037 -0.451 0.000 0.627 106 A CB -1.232 17.324 19.000 -0.740 0.000 0.818 106 A HN 0.536 nan 8.150 nan 0.000 0.445 107 G N -0.730 107.928 108.800 -0.236 0.000 2.471 107 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.219 107 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.219 107 G C 1.632 176.444 174.900 -0.148 0.000 1.125 107 G CA 1.006 46.009 45.100 -0.161 0.000 0.775 107 G HN 0.606 nan 8.290 nan 0.000 0.548 108 K N -0.120 120.184 120.400 -0.159 0.000 2.076 108 K HA 0.176 4.495 4.320 -0.002 0.000 0.204 108 K C 2.394 178.893 176.600 -0.168 0.000 1.051 108 K CA 0.425 56.626 56.287 -0.144 0.000 0.949 108 K CB -0.252 32.169 32.500 -0.132 0.000 0.726 108 K HN 0.236 nan 8.250 nan 0.000 0.443 109 L N 0.362 121.459 121.223 -0.209 0.000 2.131 109 L HA -0.131 4.207 4.340 -0.002 0.000 0.210 109 L C 2.304 179.042 176.870 -0.220 0.000 1.092 109 L CA 1.212 55.885 54.840 -0.279 0.000 0.759 109 L CB -0.225 41.615 42.059 -0.365 0.000 0.903 109 L HN 0.254 nan 8.230 nan 0.000 0.435 110 M N -1.467 118.027 119.600 -0.178 0.000 2.367 110 M HA 0.209 4.688 4.480 -0.002 0.000 0.256 110 M C 1.009 177.167 176.300 -0.238 0.000 1.091 110 M CA 0.471 55.651 55.300 -0.201 0.000 1.049 110 M CB 0.817 33.341 32.600 -0.126 0.000 1.406 110 M HN 0.311 nan 8.290 nan 0.000 0.498 111 G N 1.933 110.631 108.800 -0.170 0.000 2.256 111 G HA2 0.009 3.968 3.960 -0.002 0.000 0.272 111 G HA3 0.009 3.968 3.960 -0.002 0.000 0.272 111 G C 0.248 175.078 174.900 -0.116 0.000 1.076 111 G CA 0.124 45.141 45.100 -0.138 0.000 0.882 111 G HN 0.857 nan 8.290 nan 0.000 0.497 112 G N -1.847 106.890 108.800 -0.105 0.000 2.347 112 G HA2 0.510 4.469 3.960 -0.002 0.000 0.341 112 G HA3 0.510 4.469 3.960 -0.002 0.000 0.341 112 G C -1.386 173.475 174.900 -0.064 0.000 1.287 112 G CA -0.092 44.963 45.100 -0.076 0.000 0.984 112 G HN 1.752 nan 8.290 nan 0.000 0.526 113 L N -0.334 120.867 121.223 -0.037 0.000 2.513 113 L HA 0.766 5.105 4.340 -0.002 0.000 0.261 113 L C -0.498 176.374 176.870 0.004 0.000 0.945 113 L CA -0.454 54.376 54.840 -0.017 0.000 0.848 113 L CB 2.177 44.221 42.059 -0.025 0.000 1.334 113 L HN 0.629 nan 8.230 nan 0.000 0.407 114 D N 3.302 123.715 120.400 0.022 0.000 2.469 114 D HA 0.250 4.889 4.640 -0.002 0.000 0.240 114 D C -0.167 176.155 176.300 0.038 0.000 1.087 114 D CA 0.569 54.587 54.000 0.030 0.000 0.876 114 D CB 0.978 41.802 40.800 0.041 0.000 1.160 114 D HN 0.428 nan 8.370 nan 0.000 0.497 115 M N 1.253 120.878 119.600 0.041 0.000 2.322 115 M HA 0.329 4.808 4.480 -0.002 0.000 0.286 115 M C -2.198 174.126 176.300 0.039 0.000 1.111 115 M CA -0.817 54.508 55.300 0.042 0.000 0.941 115 M CB 2.706 35.333 32.600 0.044 0.000 1.671 115 M HN -0.160 nan 8.290 nan 0.000 0.470 116 L N 6.844 128.087 121.223 0.033 0.000 2.318 116 L HA 0.587 4.926 4.340 -0.002 0.000 0.277 116 L C -1.569 175.293 176.870 -0.013 0.000 1.008 116 L CA -0.071 54.786 54.840 0.028 0.000 0.846 116 L CB 1.057 43.140 42.059 0.040 0.000 1.220 116 L HN 0.674 nan 8.230 nan 0.000 0.423 117 I N 6.689 127.252 120.570 -0.012 0.000 2.282 117 I HA 0.222 4.391 4.170 -0.002 0.000 0.290 117 I C -0.571 175.481 176.117 -0.109 0.000 1.090 117 I CA -0.351 60.917 61.300 -0.053 0.000 1.231 117 I CB 0.555 38.542 38.000 -0.022 0.000 1.434 117 I HN 0.463 nan 8.210 nan 0.000 0.487 118 L N 6.448 127.525 121.223 -0.244 0.000 2.261 118 L HA 0.279 4.618 4.340 -0.002 0.000 0.289 118 L C 0.670 177.274 176.870 -0.443 0.000 1.059 118 L CA 0.152 54.674 54.840 -0.531 0.000 0.816 118 L CB 0.515 41.978 42.059 -0.992 0.000 1.191 118 L HN 0.594 nan 8.230 nan 0.000 0.431 119 N N 0.445 118.995 118.700 -0.250 0.000 2.066 119 N HA -0.049 4.690 4.740 -0.002 0.000 0.232 119 N C 0.365 175.917 175.510 0.070 0.000 1.316 119 N CA -0.352 52.683 53.050 -0.025 0.000 0.847 119 N CB 0.492 38.977 38.487 -0.004 0.000 1.165 119 N HN 0.638 nan 8.380 nan 0.000 0.471 120 H N 1.287 120.425 119.070 0.112 0.000 2.871 120 H HA 0.274 4.829 4.556 -0.001 0.000 0.355 120 H C 0.278 175.743 175.328 0.228 0.000 1.092 120 H CA 0.330 56.464 56.048 0.143 0.000 1.420 120 H CB 0.566 30.385 29.762 0.096 0.000 1.400 120 H HN 0.308 nan 8.280 nan 0.000 0.604 121 I N -1.196 119.514 120.570 0.234 0.000 2.894 121 I HA 0.345 4.514 4.170 -0.002 0.000 0.302 121 I C -0.068 176.170 176.117 0.203 0.000 1.188 121 I CA -1.186 60.223 61.300 0.182 0.000 1.014 121 I CB 2.478 40.590 38.000 0.186 0.000 1.242 121 I HN 0.578 nan 8.210 nan 0.000 0.430 122 T N 2.071 116.735 114.554 0.184 0.000 2.898 122 T HA 0.206 4.555 4.350 -0.002 0.000 0.301 122 T C 0.237 175.044 174.700 0.178 0.000 1.049 122 T CA -0.342 61.859 62.100 0.168 0.000 1.095 122 T CB 0.050 69.010 68.868 0.154 0.000 0.976 122 T HN 0.689 nan 8.240 nan 0.000 0.539 123 N N 3.501 122.288 118.700 0.145 0.000 2.301 123 N HA 0.089 4.828 4.740 -0.002 0.000 0.267 123 N C -0.304 175.308 175.510 0.169 0.000 1.304 123 N CA 0.449 53.573 53.050 0.124 0.000 0.851 123 N CB 0.141 38.676 38.487 0.081 0.000 1.070 123 N HN 0.553 nan 8.380 nan 0.000 0.483 124 T N 0.355 114.994 114.554 0.142 0.000 2.907 124 T HA 0.674 5.023 4.350 -0.002 0.000 0.292 124 T C -0.260 174.457 174.700 0.029 0.000 1.043 124 T CA -0.793 61.401 62.100 0.157 0.000 1.003 124 T CB 1.292 70.298 68.868 0.231 0.000 1.084 124 T HN 0.515 nan 8.240 nan 0.000 0.483 125 S N 1.154 116.846 115.700 -0.013 0.000 2.569 125 S HA 0.671 5.140 4.470 -0.002 0.000 0.280 125 S C -0.769 173.812 174.600 -0.031 0.000 1.111 125 S CA -1.053 57.124 58.200 -0.039 0.000 0.887 125 S CB 0.824 63.993 63.200 -0.052 0.000 1.095 125 S HN 0.598 nan 8.310 nan 0.000 0.476 126 L N 2.773 123.975 121.223 -0.036 0.000 2.477 126 L HA 0.397 4.736 4.340 -0.002 0.000 0.272 126 L C -0.314 176.556 176.870 0.000 0.000 1.157 126 L CA 0.170 54.998 54.840 -0.020 0.000 0.889 126 L CB -0.312 41.729 42.059 -0.030 0.000 1.158 126 L HN 0.673 nan 8.230 nan 0.000 0.473 127 N N 3.323 122.038 118.700 0.024 0.000 2.710 127 N HA 0.311 5.050 4.740 -0.002 0.000 0.257 127 N C -0.931 174.617 175.510 0.063 0.000 1.140 127 N CA -0.654 52.418 53.050 0.038 0.000 0.953 127 N CB 1.843 40.344 38.487 0.023 0.000 1.664 127 N HN 0.345 nan 8.380 nan 0.000 0.497 128 L N 1.218 122.487 121.223 0.076 0.000 2.485 128 L HA 0.200 4.539 4.340 -0.002 0.000 0.275 128 L C 0.442 177.347 176.870 0.059 0.000 1.207 128 L CA 0.004 54.900 54.840 0.094 0.000 0.855 128 L CB 0.103 42.222 42.059 0.100 0.000 1.114 128 L HN 0.481 nan 8.230 nan 0.000 0.485 129 F N 2.244 122.146 119.950 -0.080 0.000 2.456 129 F HA 0.142 4.668 4.527 -0.001 0.000 0.358 129 F C 0.892 176.601 175.800 -0.152 0.000 1.095 129 F CA -0.006 57.875 58.000 -0.198 0.000 1.216 129 F CB 0.518 39.457 39.000 -0.101 0.000 1.125 129 F HN 0.556 nan 8.300 nan 0.000 0.549 130 H N 0.902 119.584 119.070 -0.648 0.000 2.027 130 H HA 0.278 4.833 4.556 -0.002 0.000 0.209 130 H C -0.178 174.773 175.328 -0.628 0.000 0.903 130 H CA 0.320 56.107 56.048 -0.435 0.000 1.078 130 H CB 0.134 29.750 29.762 -0.243 0.000 1.248 130 H HN 0.433 nan 8.280 nan 0.000 0.432 131 D N -0.403 119.682 120.400 -0.524 0.000 2.755 131 D HA -0.003 4.636 4.640 -0.002 0.000 0.293 131 D C -0.518 175.597 176.300 -0.308 0.000 1.642 131 D CA -0.143 53.637 54.000 -0.366 0.000 0.825 131 D CB -0.218 40.544 40.800 -0.063 0.000 1.303 131 D HN 0.202 nan 8.370 nan 0.000 0.434 132 D N 1.707 121.738 120.400 -0.615 0.000 2.688 132 D HA 0.059 4.698 4.640 -0.002 0.000 0.228 132 D C 1.266 177.665 176.300 0.165 0.000 1.116 132 D CA -0.414 53.517 54.000 -0.114 0.000 1.023 132 D CB 0.077 40.811 40.800 -0.109 0.000 1.100 132 D HN 0.160 nan 8.370 nan 0.000 0.487 133 I N 1.687 122.309 120.570 0.086 0.000 2.286 133 I HA -0.217 3.952 4.170 -0.002 0.000 0.248 133 I C 1.591 177.749 176.117 0.068 0.000 1.115 133 I CA 1.753 63.107 61.300 0.091 0.000 1.392 133 I CB -0.258 37.712 38.000 -0.050 0.000 1.065 133 I HN 0.363 nan 8.210 nan 0.000 0.418 134 H N -1.565 117.583 119.070 0.131 0.000 2.353 134 H HA -0.266 4.289 4.556 -0.002 0.000 0.298 134 H C 2.140 177.556 175.328 0.148 0.000 1.103 134 H CA 2.042 58.160 56.048 0.117 0.000 1.293 134 H CB -0.274 29.551 29.762 0.104 0.000 1.372 134 H HN 0.524 nan 8.280 nan 0.000 0.501 135 H N 0.087 119.285 119.070 0.213 0.000 2.423 135 H HA -0.057 4.498 4.556 -0.002 0.000 0.297 135 H C 2.041 177.452 175.328 0.139 0.000 1.075 135 H CA 1.171 57.315 56.048 0.161 0.000 1.342 135 H CB -0.165 29.684 29.762 0.145 0.000 1.395 135 H HN 0.112 nan 8.280 nan 0.000 0.530 136 V N 0.676 120.614 119.914 0.041 0.000 2.358 136 V HA -0.174 3.945 4.120 -0.002 0.000 0.246 136 V C 2.646 178.706 176.094 -0.058 0.000 1.047 136 V CA 2.091 64.352 62.300 -0.066 0.000 1.035 136 V CB -0.495 31.328 31.823 0.001 0.000 0.658 136 V HN 0.433 nan 8.190 nan 0.000 0.452 137 R N 0.211 120.721 120.500 0.017 0.000 2.093 137 R HA -0.107 4.232 4.340 -0.002 0.000 0.224 137 R C 2.380 178.702 176.300 0.037 0.000 1.101 137 R CA 1.359 57.479 56.100 0.033 0.000 0.979 137 R CB -0.180 30.160 30.300 0.066 0.000 0.877 137 R HN 0.405 nan 8.270 nan 0.000 0.441 138 K N 0.083 120.513 120.400 0.050 0.000 2.002 138 K HA -0.096 4.223 4.320 -0.002 0.000 0.209 138 K C 2.020 178.625 176.600 0.008 0.000 1.048 138 K CA 1.882 58.201 56.287 0.053 0.000 0.930 138 K CB -0.079 32.480 32.500 0.099 0.000 0.714 138 K HN 0.100 nan 8.250 nan 0.000 0.438 139 S N 0.602 116.249 115.700 -0.089 0.000 2.370 139 S HA -0.141 4.328 4.470 -0.002 0.000 0.226 139 S C 1.894 176.463 174.600 -0.053 0.000 1.033 139 S CA 1.298 59.433 58.200 -0.108 0.000 1.011 139 S CB -0.114 62.938 63.200 -0.246 0.000 0.852 139 S HN 0.271 nan 8.310 nan 0.000 0.457 140 M N 1.296 120.877 119.600 -0.032 0.000 2.080 140 M HA -0.062 4.417 4.480 -0.002 0.000 0.260 140 M C 2.091 178.444 176.300 0.088 0.000 1.068 140 M CA 1.375 56.700 55.300 0.042 0.000 1.109 140 M CB -1.372 31.256 32.600 0.047 0.000 1.342 140 M HN 0.280 nan 8.290 nan 0.000 0.405 141 E N -0.093 120.141 120.200 0.057 0.000 2.031 141 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 141 E C 2.261 178.903 176.600 0.070 0.000 0.994 141 E CA 1.391 57.823 56.400 0.054 0.000 0.800 141 E CB -0.393 29.341 29.700 0.057 0.000 0.752 141 E HN 0.329 nan 8.360 nan 0.000 0.447 142 V N 2.322 122.289 119.914 0.089 0.000 2.346 142 V HA -0.181 3.938 4.120 -0.002 0.000 0.244 142 V C 1.811 177.988 176.094 0.139 0.000 1.037 142 V CA 1.639 64.041 62.300 0.169 0.000 1.029 142 V CB -0.498 31.428 31.823 0.172 0.000 0.663 142 V HN 0.161 nan 8.190 nan 0.000 0.454 143 N N -0.683 117.993 118.700 -0.040 0.000 2.300 143 N HA -0.048 4.690 4.740 -0.002 0.000 0.179 143 N C 1.408 176.572 175.510 -0.577 0.000 1.016 143 N CA 1.272 54.123 53.050 -0.333 0.000 0.876 143 N CB -0.130 38.194 38.487 -0.271 0.000 0.979 143 N HN 0.562 nan 8.380 nan 0.000 0.432 144 F N 0.263 119.997 119.950 -0.360 0.000 2.539 144 F HA 0.272 4.798 4.527 -0.001 0.000 0.277 144 F C 1.765 177.499 175.800 -0.111 0.000 0.925 144 F CA -0.107 57.723 58.000 -0.283 0.000 1.193 144 F CB -0.662 38.226 39.000 -0.187 0.000 1.128 144 F HN -0.234 nan 8.300 nan 0.000 0.740 145 L N 1.218 122.175 121.223 -0.443 0.000 2.012 145 L HA -0.181 4.157 4.340 -0.002 0.000 0.210 145 L C 2.752 179.472 176.870 -0.249 0.000 1.073 145 L CA 2.534 57.056 54.840 -0.530 0.000 0.748 145 L CB -1.577 40.356 42.059 -0.209 0.000 0.891 145 L HN 0.542 nan 8.230 nan 0.000 0.431 146 S N -1.414 114.286 115.700 0.000 0.000 2.400 146 S HA -0.248 4.221 4.470 -0.002 0.000 0.232 146 S C 2.033 176.787 174.600 0.256 0.000 1.025 146 S CA 0.987 59.281 58.200 0.158 0.000 0.993 146 S CB -0.788 62.600 63.200 0.314 0.000 0.808 146 S HN 0.411 nan 8.310 nan 0.000 0.478 147 Y N 1.885 122.192 120.300 0.012 0.000 2.181 147 Y HA 0.004 4.553 4.550 -0.002 0.000 0.288 147 Y C 2.817 178.794 175.900 0.127 0.000 1.146 147 Y CA 0.128 58.284 58.100 0.093 0.000 1.164 147 Y CB -1.107 37.427 38.460 0.123 0.000 0.982 147 Y HN 0.148 nan 8.280 nan 0.000 0.515 148 V N -1.069 118.839 119.914 -0.009 0.000 2.295 148 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 148 V C 2.332 178.381 176.094 -0.075 0.000 1.049 148 V CA 1.637 63.780 62.300 -0.262 0.000 1.024 148 V CB -0.954 30.388 31.823 -0.802 0.000 0.648 148 V HN 0.208 nan 8.190 nan 0.000 0.447 149 V N -0.259 119.617 119.914 -0.063 0.000 2.295 149 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 149 V C 2.326 178.444 176.094 0.040 0.000 1.049 149 V CA 2.056 64.349 62.300 -0.012 0.000 1.024 149 V CB -0.596 31.222 31.823 -0.008 0.000 0.648 149 V HN 0.433 nan 8.190 nan 0.000 0.447 150 L N -0.305 120.962 121.223 0.073 0.000 2.012 150 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 150 L C 2.667 179.599 176.870 0.104 0.000 1.073 150 L CA 2.158 57.051 54.840 0.087 0.000 0.748 150 L CB -1.037 41.079 42.059 0.094 0.000 0.891 150 L HN 0.349 nan 8.230 nan 0.000 0.431 151 T N -0.778 113.869 114.554 0.155 0.000 2.720 151 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 151 T C 1.960 176.753 174.700 0.154 0.000 1.037 151 T CA 1.421 63.645 62.100 0.207 0.000 1.144 151 T CB -0.192 68.889 68.868 0.356 0.000 0.864 151 T HN 0.064 nan 8.240 nan 0.000 0.444 152 V N 1.409 121.392 119.914 0.115 0.000 2.427 152 V HA -0.120 3.999 4.120 -0.002 0.000 0.248 152 V C 2.759 178.886 176.094 0.056 0.000 1.051 152 V CA 1.638 63.990 62.300 0.087 0.000 1.048 152 V CB -0.959 30.899 31.823 0.058 0.000 0.666 152 V HN 0.525 nan 8.190 nan 0.000 0.456 153 A N -0.541 122.304 122.820 0.042 0.000 2.014 153 A HA 0.148 4.467 4.320 -0.002 0.000 0.218 153 A C 2.208 179.799 177.584 0.011 0.000 1.163 153 A CA 1.515 53.561 52.037 0.016 0.000 0.652 153 A CB -0.347 18.654 19.000 0.002 0.000 0.808 153 A HN 0.545 nan 8.150 nan 0.000 0.449 154 A N -1.243 121.598 122.820 0.035 0.000 2.195 154 A HA 0.336 4.655 4.320 -0.002 0.000 0.210 154 A C 1.824 179.427 177.584 0.032 0.000 1.165 154 A CA 0.705 52.758 52.037 0.027 0.000 0.806 154 A CB -0.294 18.735 19.000 0.048 0.000 0.847 154 A HN 0.403 nan 8.150 nan 0.000 0.482 155 L N 0.663 121.915 121.223 0.049 0.000 2.056 155 L HA 0.011 4.350 4.340 -0.002 0.000 0.207 155 L C -0.868 176.003 176.870 0.001 0.000 1.078 155 L CA 2.102 56.969 54.840 0.046 0.000 0.749 155 L CB -1.087 41.017 42.059 0.073 0.000 0.901 155 L HN 0.136 nan 8.230 nan 0.000 0.433 156 P HA -0.185 nan 4.420 nan 0.000 0.216 156 P C 1.968 179.253 177.300 -0.025 0.000 1.150 156 P CA 1.789 64.876 63.100 -0.021 0.000 0.843 156 P CB -0.095 31.594 31.700 -0.019 0.000 0.787 157 M N -2.023 117.565 119.600 -0.021 0.000 2.288 157 M HA -0.040 4.439 4.480 -0.002 0.000 0.266 157 M C 2.035 178.325 176.300 -0.016 0.000 1.072 157 M CA 1.413 56.699 55.300 -0.024 0.000 1.132 157 M CB -0.703 31.878 32.600 -0.031 0.000 1.386 157 M HN -0.058 nan 8.290 nan 0.000 0.432 158 L N -0.095 121.125 121.223 -0.005 0.000 2.156 158 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 158 L C 2.452 179.314 176.870 -0.013 0.000 1.095 158 L CA 0.946 55.788 54.840 0.004 0.000 0.770 158 L CB -0.429 41.649 42.059 0.032 0.000 0.914 158 L HN 0.251 nan 8.230 nan 0.000 0.439 159 K N -0.135 120.244 120.400 -0.035 0.000 2.057 159 K HA -0.189 4.130 4.320 -0.002 0.000 0.206 159 K C 2.070 178.647 176.600 -0.038 0.000 1.050 159 K CA 1.162 57.416 56.287 -0.055 0.000 0.935 159 K CB -0.151 32.303 32.500 -0.078 0.000 0.715 159 K HN 0.343 nan 8.250 nan 0.000 0.439 160 Q N 0.338 120.119 119.800 -0.031 0.000 2.156 160 Q HA -0.183 4.156 4.340 -0.002 0.000 0.211 160 Q C 1.858 177.846 176.000 -0.019 0.000 0.995 160 Q CA 2.283 58.071 55.803 -0.026 0.000 0.877 160 Q CB -0.058 28.664 28.738 -0.026 0.000 0.920 160 Q HN 0.332 nan 8.270 nan 0.000 0.416 161 S N -1.218 114.473 115.700 -0.014 0.000 2.559 161 S HA 0.104 4.573 4.470 -0.002 0.000 0.226 161 S C 0.063 174.663 174.600 -0.000 0.000 1.000 161 S CA -0.307 57.890 58.200 -0.006 0.000 0.948 161 S CB 0.404 63.603 63.200 -0.001 0.000 0.870 161 S HN 0.285 nan 8.310 nan 0.000 0.497 162 N N 2.006 120.702 118.700 -0.006 0.000 2.688 162 N HA -0.104 4.635 4.740 -0.002 0.000 0.258 162 N C 0.305 175.824 175.510 0.015 0.000 1.016 162 N CA 0.993 54.043 53.050 -0.000 0.000 0.747 162 N CB -1.515 36.973 38.487 0.001 0.000 0.895 162 N HN 0.731 nan 8.380 nan 0.000 0.543 163 G N -1.198 107.614 108.800 0.020 0.000 2.543 163 G HA2 0.676 4.635 3.960 -0.002 0.000 0.267 163 G HA3 0.676 4.635 3.960 -0.002 0.000 0.267 163 G C -0.400 174.530 174.900 0.050 0.000 1.406 163 G CA -0.189 44.931 45.100 0.033 0.000 1.048 163 G HN 0.220 nan 8.290 nan 0.000 0.548 164 S N -1.049 114.683 115.700 0.054 0.000 2.536 164 S HA 0.560 5.029 4.470 -0.002 0.000 0.287 164 S C -0.811 173.825 174.600 0.061 0.000 1.101 164 S CA -0.331 57.905 58.200 0.060 0.000 0.950 164 S CB 1.679 64.906 63.200 0.045 0.000 1.056 164 S HN 0.435 nan 8.310 nan 0.000 0.481 165 I N 2.301 122.913 120.570 0.071 0.000 2.389 165 I HA 0.434 4.603 4.170 -0.002 0.000 0.288 165 I C -1.021 175.088 176.117 -0.013 0.000 0.999 165 I CA -0.846 60.483 61.300 0.049 0.000 1.129 165 I CB 1.674 39.750 38.000 0.126 0.000 1.288 165 I HN 0.241 nan 8.210 nan 0.000 0.444 166 V N 7.428 127.306 119.914 -0.060 0.000 2.357 166 V HA 0.327 4.446 4.120 -0.002 0.000 0.284 166 V C -0.046 175.956 176.094 -0.153 0.000 1.018 166 V CA -0.638 61.610 62.300 -0.086 0.000 0.841 166 V CB 1.901 33.686 31.823 -0.063 0.000 0.991 166 V HN 0.395 nan 8.190 nan 0.000 0.437 167 V N 6.097 125.904 119.914 -0.179 0.000 2.347 167 V HA 0.350 4.469 4.120 -0.002 0.000 0.280 167 V C 0.042 176.093 176.094 -0.070 0.000 1.021 167 V CA -0.582 61.597 62.300 -0.202 0.000 0.847 167 V CB 1.911 33.500 31.823 -0.389 0.000 0.990 167 V HN 0.611 nan 8.190 nan 0.000 0.444 168 V N 4.983 124.895 119.914 -0.003 0.000 2.408 168 V HA 0.436 4.555 4.120 -0.002 0.000 0.267 168 V C 0.495 176.623 176.094 0.056 0.000 1.047 168 V CA 0.509 62.825 62.300 0.027 0.000 0.937 168 V CB 1.122 32.964 31.823 0.031 0.000 0.999 168 V HN 0.940 nan 8.190 nan 0.000 0.472 169 S N 3.778 119.504 115.700 0.042 0.000 2.921 169 S HA 0.873 5.342 4.470 -0.002 0.000 0.315 169 S C -0.272 174.384 174.600 0.093 0.000 1.087 169 S CA -0.326 57.894 58.200 0.034 0.000 0.877 169 S CB 2.095 65.298 63.200 0.005 0.000 1.340 169 S HN 0.748 nan 8.310 nan 0.000 0.622 170 S N -0.296 115.470 115.700 0.110 0.000 2.705 170 S HA 0.457 4.926 4.470 -0.002 0.000 0.280 170 S C 0.747 175.456 174.600 0.182 0.000 1.174 170 S CA -0.809 57.504 58.200 0.188 0.000 0.823 170 S CB 0.685 64.081 63.200 0.326 0.000 1.162 170 S HN 0.593 nan 8.310 nan 0.000 0.487 171 L N 0.797 122.153 121.223 0.221 0.000 2.131 171 L HA -0.058 4.280 4.340 -0.002 0.000 0.210 171 L C 2.415 179.499 176.870 0.356 0.000 1.092 171 L CA 1.568 56.562 54.840 0.257 0.000 0.759 171 L CB -0.602 41.641 42.059 0.307 0.000 0.903 171 L HN 0.885 nan 8.230 nan 0.000 0.435 172 A N -0.108 122.982 122.820 0.450 0.000 2.239 172 A HA 0.079 4.398 4.320 -0.002 0.000 0.209 172 A C 1.908 179.756 177.584 0.441 0.000 1.171 172 A CA 1.087 53.441 52.037 0.529 0.000 0.768 172 A CB -0.653 18.710 19.000 0.606 0.000 0.790 172 A HN 0.430 nan 8.150 nan 0.000 0.478 173 G N -1.795 107.136 108.800 0.219 0.000 3.453 173 G HA2 0.268 4.227 3.960 -0.002 0.000 0.263 173 G HA3 0.268 4.227 3.960 -0.002 0.000 0.263 173 G C 1.061 175.592 174.900 -0.615 0.000 1.060 173 G CA -0.032 45.048 45.100 -0.033 0.000 0.793 173 G HN 0.229 nan 8.290 nan 0.000 0.532 174 K N -0.313 119.870 120.400 -0.362 0.000 2.504 174 K HA 0.256 4.575 4.320 -0.002 0.000 0.203 174 K C 0.697 177.213 176.600 -0.140 0.000 1.350 174 K CA 0.510 56.551 56.287 -0.411 0.000 0.953 174 K CB 1.154 33.562 32.500 -0.152 0.000 1.243 174 K HN 0.330 nan 8.250 nan 0.000 0.534 175 V N -2.601 117.372 119.914 0.097 0.000 3.105 175 V HA 0.886 5.005 4.120 -0.002 0.000 0.311 175 V C -1.273 174.825 176.094 0.007 0.000 1.282 175 V CA -1.283 61.053 62.300 0.060 0.000 1.065 175 V CB 1.629 33.339 31.823 -0.189 0.000 1.136 175 V HN -0.054 nan 8.190 nan 0.000 0.469 176 A N 0.345 122.996 122.820 -0.281 0.000 2.310 176 A HA 0.864 5.183 4.320 -0.002 0.000 0.304 176 A C -1.239 176.108 177.584 -0.394 0.000 1.231 176 A CA -0.442 51.440 52.037 -0.258 0.000 0.799 176 A CB 0.149 19.039 19.000 -0.184 0.000 1.162 176 A HN 0.824 nan 8.150 nan 0.000 0.486 177 Y N 2.474 122.806 120.300 0.053 0.000 2.567 177 Y HA 0.628 5.177 4.550 -0.001 0.000 0.333 177 Y C -1.583 174.332 175.900 0.024 0.000 1.106 177 Y CA -1.989 56.134 58.100 0.040 0.000 1.157 177 Y CB 1.103 39.593 38.460 0.050 0.000 1.277 177 Y HN 0.550 nan 8.280 nan 0.000 0.490 178 P HA 0.175 nan 4.420 nan 0.000 0.277 178 P C -0.040 177.327 177.300 0.112 0.000 1.271 178 P CA -0.255 62.913 63.100 0.113 0.000 0.795 178 P CB 0.812 32.566 31.700 0.089 0.000 1.101 179 M N -3.047 116.607 119.600 0.089 0.000 2.931 179 M HA -0.153 4.326 4.480 -0.002 0.000 0.190 179 M C 0.320 176.669 176.300 0.082 0.000 0.626 179 M CA 1.181 56.526 55.300 0.075 0.000 0.722 179 M CB -2.916 29.712 32.600 0.046 0.000 2.597 179 M HN 0.395 nan 8.290 nan 0.000 0.299 180 V N -3.251 116.729 119.914 0.111 0.000 2.864 180 V HA 0.773 4.892 4.120 -0.002 0.000 0.378 180 V C 1.346 177.535 176.094 0.158 0.000 1.346 180 V CA 0.349 62.736 62.300 0.145 0.000 1.328 180 V CB 0.023 31.930 31.823 0.138 0.000 1.361 180 V HN 0.317 nan 8.190 nan 0.000 0.641 181 A N 1.871 124.745 122.820 0.090 0.000 1.841 181 A HA 0.083 4.402 4.320 -0.002 0.000 0.216 181 A C 2.477 180.029 177.584 -0.053 0.000 1.199 181 A CA 2.778 54.790 52.037 -0.041 0.000 0.621 181 A CB -1.006 17.886 19.000 -0.181 0.000 0.835 181 A HN 1.413 nan 8.150 nan 0.000 0.445 182 A N -1.457 121.353 122.820 -0.016 0.000 1.859 182 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 182 A C 2.140 179.711 177.584 -0.023 0.000 1.198 182 A CA 2.085 54.075 52.037 -0.077 0.000 0.629 182 A CB -1.280 17.620 19.000 -0.168 0.000 0.830 182 A HN 0.854 nan 8.150 nan 0.000 0.446 183 Y N 0.923 121.205 120.300 -0.029 0.000 2.029 183 Y HA -0.340 4.209 4.550 -0.002 0.000 0.269 183 Y C 3.007 178.920 175.900 0.021 0.000 1.201 183 Y CA 2.703 60.809 58.100 0.011 0.000 1.115 183 Y CB -0.640 37.865 38.460 0.076 0.000 0.945 183 Y HN 0.352 nan 8.280 nan 0.000 0.497 184 S N -0.127 115.690 115.700 0.194 0.000 2.370 184 S HA -0.253 4.216 4.470 -0.002 0.000 0.226 184 S C 2.216 176.819 174.600 0.006 0.000 1.033 184 S CA 1.491 59.774 58.200 0.139 0.000 1.011 184 S CB -0.920 62.348 63.200 0.113 0.000 0.852 184 S HN 0.654 nan 8.310 nan 0.000 0.457 185 A N 1.132 123.886 122.820 -0.109 0.000 1.940 185 A HA -0.082 4.237 4.320 -0.002 0.000 0.219 185 A C 2.493 179.988 177.584 -0.149 0.000 1.176 185 A CA 2.355 54.293 52.037 -0.164 0.000 0.631 185 A CB -1.186 17.697 19.000 -0.194 0.000 0.814 185 A HN 0.854 nan 8.150 nan 0.000 0.446 186 S N -0.596 115.002 115.700 -0.169 0.000 2.362 186 S HA -0.100 4.369 4.470 -0.002 0.000 0.221 186 S C 1.917 176.390 174.600 -0.212 0.000 1.032 186 S CA 1.115 59.192 58.200 -0.204 0.000 0.973 186 S CB -0.263 62.816 63.200 -0.201 0.000 0.849 186 S HN 0.399 nan 8.310 nan 0.000 0.465 187 K N 1.058 121.318 120.400 -0.233 0.000 2.063 187 K HA 0.039 4.358 4.320 -0.002 0.000 0.208 187 K C 1.772 178.347 176.600 -0.042 0.000 1.048 187 K CA 1.245 57.429 56.287 -0.171 0.000 0.928 187 K CB -1.019 31.353 32.500 -0.214 0.000 0.713 187 K HN 0.511 nan 8.250 nan 0.000 0.442 188 F N 1.345 121.199 119.950 -0.160 0.000 2.161 188 F HA -0.252 4.273 4.527 -0.002 0.000 0.300 188 F C 2.447 178.148 175.800 -0.164 0.000 1.089 188 F CA 1.178 59.103 58.000 -0.125 0.000 1.282 188 F CB -0.255 38.671 39.000 -0.123 0.000 1.010 188 F HN 0.059 nan 8.300 nan 0.000 0.485 189 A N 0.077 122.826 122.820 -0.118 0.000 1.902 189 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 189 A C 2.182 179.602 177.584 -0.273 0.000 1.181 189 A CA 1.382 53.154 52.037 -0.440 0.000 0.623 189 A CB -1.046 17.327 19.000 -1.045 0.000 0.818 189 A HN 0.394 nan 8.150 nan 0.000 0.443 190 L N -0.494 120.711 121.223 -0.031 0.000 2.042 190 L HA -0.223 4.115 4.340 -0.002 0.000 0.210 190 L C 2.490 179.576 176.870 0.359 0.000 1.076 190 L CA 1.723 56.791 54.840 0.380 0.000 0.749 190 L CB -0.539 41.654 42.059 0.223 0.000 0.893 190 L HN 0.437 nan 8.230 nan 0.000 0.432 191 D N 0.023 120.492 120.400 0.115 0.000 2.084 191 D HA -0.153 4.486 4.640 -0.002 0.000 0.194 191 D C 2.062 178.413 176.300 0.085 0.000 0.990 191 D CA 1.603 55.639 54.000 0.060 0.000 0.826 191 D CB -0.209 40.530 40.800 -0.102 0.000 0.971 191 D HN 0.228 nan 8.370 nan 0.000 0.453 192 G N -0.376 108.456 108.800 0.054 0.000 2.459 192 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.217 192 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.217 192 G C 1.714 176.662 174.900 0.080 0.000 1.183 192 G CA 0.858 45.986 45.100 0.047 0.000 0.776 192 G HN 0.379 nan 8.290 nan 0.000 0.552 193 F N 0.408 120.377 119.950 0.032 0.000 2.060 193 F HA 0.092 4.618 4.527 -0.002 0.000 0.295 193 F C 2.358 178.084 175.800 -0.123 0.000 1.120 193 F CA 1.442 59.431 58.000 -0.019 0.000 1.205 193 F CB -0.132 38.924 39.000 0.093 0.000 0.986 193 F HN 0.108 nan 8.300 nan 0.000 0.470 194 F N -0.064 119.992 119.950 0.176 0.000 2.325 194 F HA -0.111 4.415 4.527 -0.002 0.000 0.299 194 F C 2.549 178.281 175.800 -0.113 0.000 1.090 194 F CA 1.241 59.255 58.000 0.023 0.000 1.392 194 F CB -0.806 38.290 39.000 0.160 0.000 1.053 194 F HN -0.117 nan 8.300 nan 0.000 0.521 195 S N -0.992 114.749 115.700 0.068 0.000 2.428 195 S HA -0.123 4.346 4.470 -0.002 0.000 0.230 195 S C 2.220 176.757 174.600 -0.105 0.000 1.014 195 S CA 1.139 59.333 58.200 -0.010 0.000 0.957 195 S CB -0.260 62.946 63.200 0.010 0.000 0.784 195 S HN 0.239 nan 8.310 nan 0.000 0.499 196 S N 1.997 117.588 115.700 -0.181 0.000 2.371 196 S HA 0.030 4.499 4.470 -0.002 0.000 0.224 196 S C 1.955 176.357 174.600 -0.329 0.000 1.029 196 S CA 1.096 59.158 58.200 -0.230 0.000 0.978 196 S CB -0.370 62.684 63.200 -0.243 0.000 0.833 196 S HN 0.724 nan 8.310 nan 0.000 0.466 197 I N 0.091 120.342 120.570 -0.532 0.000 2.439 197 I HA -0.023 4.146 4.170 -0.002 0.000 0.251 197 I C 2.369 178.083 176.117 -0.671 0.000 1.139 197 I CA 1.114 62.007 61.300 -0.677 0.000 1.438 197 I CB -0.395 37.048 38.000 -0.930 0.000 1.085 197 I HN 0.105 nan 8.210 nan 0.000 0.427 198 R N 1.972 122.221 120.500 -0.418 0.000 2.112 198 R HA -0.212 4.127 4.340 -0.002 0.000 0.242 198 R C 2.355 178.588 176.300 -0.111 0.000 1.137 198 R CA 2.297 58.269 56.100 -0.213 0.000 0.944 198 R CB -0.205 30.052 30.300 -0.072 0.000 0.857 198 R HN 0.428 nan 8.270 nan 0.000 0.435 199 K N 0.152 120.490 120.400 -0.102 0.000 2.063 199 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 199 K C 2.084 178.669 176.600 -0.026 0.000 1.048 199 K CA 1.901 58.161 56.287 -0.046 0.000 0.928 199 K CB -0.118 32.353 32.500 -0.049 0.000 0.713 199 K HN 0.404 nan 8.250 nan 0.000 0.442 200 E N -0.044 120.114 120.200 -0.070 0.000 2.058 200 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 200 E C 1.925 178.628 176.600 0.172 0.000 0.997 200 E CA 1.260 57.668 56.400 0.014 0.000 0.801 200 E CB -0.143 29.541 29.700 -0.026 0.000 0.746 200 E HN 0.319 nan 8.360 nan 0.000 0.450 201 Y N 0.542 120.826 120.300 -0.027 0.000 2.352 201 Y HA -0.124 4.425 4.550 -0.002 0.000 0.292 201 Y C 2.659 178.557 175.900 -0.002 0.000 1.136 201 Y CA 0.702 58.796 58.100 -0.009 0.000 1.227 201 Y CB -0.860 37.601 38.460 0.002 0.000 0.991 201 Y HN 0.011 nan 8.280 nan 0.000 0.545 202 S N -0.438 115.357 115.700 0.157 0.000 2.335 202 S HA -0.114 4.355 4.470 -0.002 0.000 0.217 202 S C 2.300 176.938 174.600 0.065 0.000 1.032 202 S CA 1.311 59.566 58.200 0.092 0.000 0.985 202 S CB -0.706 62.533 63.200 0.066 0.000 0.896 202 S HN 0.109 nan 8.310 nan 0.000 0.445 203 V N 2.455 122.401 119.914 0.053 0.000 2.277 203 V HA -0.179 3.940 4.120 -0.002 0.000 0.253 203 V C 2.481 178.595 176.094 0.033 0.000 1.067 203 V CA 2.289 64.610 62.300 0.035 0.000 1.047 203 V CB -1.061 30.777 31.823 0.024 0.000 0.649 203 V HN 0.812 nan 8.190 nan 0.000 0.447 204 S N -1.623 114.105 115.700 0.047 0.000 2.597 204 S HA 0.200 4.669 4.470 -0.002 0.000 0.224 204 S C 0.824 175.430 174.600 0.009 0.000 0.955 204 S CA -0.287 57.930 58.200 0.028 0.000 0.933 204 S CB -0.039 63.183 63.200 0.037 0.000 0.788 204 S HN 0.421 nan 8.310 nan 0.000 0.488 205 R N 0.355 120.865 120.500 0.018 0.000 3.264 205 R HA -0.096 4.243 4.340 -0.002 0.000 0.251 205 R C -1.032 175.246 176.300 -0.036 0.000 0.971 205 R CA 0.426 56.526 56.100 0.001 0.000 0.658 205 R CB -2.739 27.559 30.300 -0.003 0.000 1.095 205 R HN 0.434 nan 8.270 nan 0.000 0.443 206 V N 1.126 121.002 119.914 -0.065 0.000 2.439 206 V HA 0.220 4.339 4.120 -0.002 0.000 0.282 206 V C 1.001 177.039 176.094 -0.093 0.000 1.039 206 V CA -0.415 61.781 62.300 -0.173 0.000 0.913 206 V CB 1.714 33.244 31.823 -0.489 0.000 0.983 206 V HN 0.341 nan 8.190 nan 0.000 0.460 207 N N 4.202 122.858 118.700 -0.073 0.000 2.558 207 N HA 0.133 4.872 4.740 -0.002 0.000 0.281 207 N C -0.701 174.815 175.510 0.009 0.000 1.219 207 N CA 0.042 53.086 53.050 -0.011 0.000 0.942 207 N CB 0.299 38.782 38.487 -0.008 0.000 1.241 207 N HN 0.416 nan 8.380 nan 0.000 0.511 208 V N 1.364 121.292 119.914 0.023 0.000 2.370 208 V HA 0.296 4.415 4.120 -0.002 0.000 0.279 208 V C 0.458 176.656 176.094 0.173 0.000 1.029 208 V CA -0.820 61.535 62.300 0.092 0.000 0.870 208 V CB 1.024 32.908 31.823 0.101 0.000 0.984 208 V HN 0.473 nan 8.190 nan 0.000 0.451 209 S N 6.317 122.088 115.700 0.119 0.000 2.585 209 S HA 0.618 5.087 4.470 -0.002 0.000 0.273 209 S C -0.520 174.151 174.600 0.119 0.000 1.339 209 S CA -0.400 57.864 58.200 0.107 0.000 1.028 209 S CB 0.730 63.970 63.200 0.066 0.000 0.906 209 S HN 0.512 nan 8.310 nan 0.000 0.528 210 I N 1.994 122.620 120.570 0.094 0.000 2.476 210 I HA 0.229 4.398 4.170 -0.002 0.000 0.281 210 I C -0.515 175.621 176.117 0.032 0.000 1.040 210 I CA -0.315 61.034 61.300 0.081 0.000 1.094 210 I CB 2.027 40.096 38.000 0.115 0.000 1.219 210 I HN 0.639 nan 8.210 nan 0.000 0.450 211 T N 6.917 121.470 114.554 -0.001 0.000 2.749 211 T HA 0.416 4.765 4.350 -0.002 0.000 0.287 211 T C -0.471 174.196 174.700 -0.055 0.000 0.970 211 T CA -0.289 61.791 62.100 -0.034 0.000 0.980 211 T CB 1.122 69.962 68.868 -0.046 0.000 0.924 211 T HN 0.195 nan 8.240 nan 0.000 0.456 212 L N 4.978 126.173 121.223 -0.047 0.000 2.265 212 L HA 0.505 4.844 4.340 -0.002 0.000 0.289 212 L C -0.745 176.098 176.870 -0.044 0.000 1.033 212 L CA -0.586 54.231 54.840 -0.038 0.000 0.814 212 L CB 0.059 42.119 42.059 0.002 0.000 1.203 212 L HN 0.716 nan 8.230 nan 0.000 0.423 213 C N 5.022 124.303 119.300 -0.031 0.000 2.265 213 C HA 0.506 4.965 4.460 -0.002 0.000 0.332 213 C C 0.286 175.312 174.990 0.059 0.000 1.248 213 C CA -1.156 57.855 59.018 -0.012 0.000 1.727 213 C CB 0.220 27.945 27.740 -0.025 0.000 2.348 213 C HN 0.547 nan 8.230 nan 0.000 0.519 214 V N 5.960 125.954 119.914 0.133 0.000 2.320 214 V HA 0.245 4.364 4.120 -0.002 0.000 0.265 214 V C 0.167 176.382 176.094 0.202 0.000 1.048 214 V CA 0.063 62.476 62.300 0.189 0.000 0.865 214 V CB 0.126 32.122 31.823 0.287 0.000 1.043 214 V HN 0.708 nan 8.190 nan 0.000 0.474 215 L N 4.411 125.737 121.223 0.171 0.000 2.289 215 L HA 0.626 4.965 4.340 -0.002 0.000 0.285 215 L C 1.181 178.148 176.870 0.163 0.000 1.049 215 L CA -0.071 54.881 54.840 0.187 0.000 0.804 215 L CB 1.371 43.529 42.059 0.165 0.000 1.195 215 L HN 0.700 nan 8.230 nan 0.000 0.428 216 G N 2.294 111.180 108.800 0.144 0.000 2.494 216 G HA2 0.309 4.268 3.960 -0.002 0.000 0.270 216 G HA3 0.309 4.268 3.960 -0.002 0.000 0.270 216 G C -0.550 174.391 174.900 0.067 0.000 1.423 216 G CA -0.717 44.432 45.100 0.082 0.000 1.055 216 G HN 0.392 nan 8.290 nan 0.000 0.536 217 L N 0.209 121.442 121.223 0.017 0.000 2.455 217 L HA 0.305 4.644 4.340 -0.002 0.000 0.272 217 L C -0.441 176.458 176.870 0.049 0.000 1.174 217 L CA 0.064 54.909 54.840 0.009 0.000 0.869 217 L CB 0.283 42.324 42.059 -0.030 0.000 1.130 217 L HN 0.125 nan 8.230 nan 0.000 0.474 218 I N 4.360 124.966 120.570 0.060 0.000 2.545 218 I HA 0.226 4.395 4.170 -0.002 0.000 0.292 218 I C 0.156 176.305 176.117 0.054 0.000 1.040 218 I CA -0.724 60.631 61.300 0.091 0.000 1.068 218 I CB 1.606 39.672 38.000 0.110 0.000 1.251 218 I HN 0.630 nan 8.210 nan 0.000 0.424 219 D N 2.496 122.930 120.400 0.057 0.000 2.395 219 D HA -0.052 4.587 4.640 -0.002 0.000 0.250 219 D C 0.528 176.844 176.300 0.028 0.000 1.203 219 D CA -0.183 53.838 54.000 0.034 0.000 0.872 219 D CB -0.598 40.223 40.800 0.035 0.000 0.941 219 D HN 0.579 nan 8.370 nan 0.000 0.504 220 T N -2.948 111.623 114.554 0.029 0.000 2.932 220 T HA 0.044 4.392 4.350 -0.002 0.000 0.312 220 T C 1.147 175.855 174.700 0.012 0.000 1.071 220 T CA -0.431 61.682 62.100 0.022 0.000 1.128 220 T CB 1.568 70.450 68.868 0.024 0.000 0.984 220 T HN 0.095 nan 8.240 nan 0.000 0.549 221 E N 1.437 121.643 120.200 0.009 0.000 2.085 221 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 221 E C 2.179 178.780 176.600 0.001 0.000 0.994 221 E CA 1.761 58.163 56.400 0.004 0.000 0.801 221 E CB -0.381 29.321 29.700 0.003 0.000 0.743 221 E HN 0.806 nan 8.360 nan 0.000 0.453 222 T N 0.465 115.022 114.554 0.005 0.000 2.915 222 T HA -0.084 4.265 4.350 -0.002 0.000 0.269 222 T C 1.817 176.514 174.700 -0.004 0.000 1.071 222 T CA 1.056 63.158 62.100 0.004 0.000 1.132 222 T CB -0.018 68.859 68.868 0.015 0.000 0.878 222 T HN 0.227 nan 8.240 nan 0.000 0.479 223 A N 1.040 123.856 122.820 -0.005 0.000 1.984 223 A HA 0.184 4.503 4.320 -0.002 0.000 0.214 223 A C 2.112 179.681 177.584 -0.024 0.000 1.173 223 A CA 0.588 52.613 52.037 -0.020 0.000 0.673 223 A CB -0.257 18.736 19.000 -0.012 0.000 0.830 223 A HN 0.265 nan 8.150 nan 0.000 0.453 224 M N -0.263 119.329 119.600 -0.014 0.000 2.419 224 M HA 0.082 4.561 4.480 -0.002 0.000 0.264 224 M C 1.603 177.892 176.300 -0.018 0.000 1.082 224 M CA 1.069 56.360 55.300 -0.016 0.000 1.119 224 M CB -0.933 31.662 32.600 -0.009 0.000 1.398 224 M HN 0.321 nan 8.290 nan 0.000 0.453 225 K N -0.356 120.035 120.400 -0.016 0.000 2.400 225 K HA 0.169 4.488 4.320 -0.002 0.000 0.194 225 K C 1.778 178.366 176.600 -0.020 0.000 1.033 225 K CA 0.562 56.840 56.287 -0.015 0.000 1.021 225 K CB 0.284 32.777 32.500 -0.011 0.000 0.808 225 K HN 0.213 nan 8.250 nan 0.000 0.505 226 A N 0.670 123.474 122.820 -0.027 0.000 1.984 226 A HA -0.032 4.287 4.320 -0.002 0.000 0.214 226 A C 1.678 179.238 177.584 -0.040 0.000 1.173 226 A CA 0.813 52.828 52.037 -0.036 0.000 0.673 226 A CB 0.159 19.129 19.000 -0.049 0.000 0.830 226 A HN 0.138 nan 8.150 nan 0.000 0.453 227 V N -1.500 118.388 119.914 -0.042 0.000 3.214 227 V HA 0.166 4.285 4.120 -0.002 0.000 0.330 227 V C 1.539 177.613 176.094 -0.034 0.000 1.403 227 V CA 0.804 63.078 62.300 -0.044 0.000 1.143 227 V CB -0.689 31.099 31.823 -0.058 0.000 1.098 227 V HN 0.521 nan 8.190 nan 0.000 0.463 228 S N 1.265 116.949 115.700 -0.027 0.000 2.395 228 S HA 0.074 4.543 4.470 -0.002 0.000 0.225 228 S C 1.913 176.502 174.600 -0.019 0.000 1.027 228 S CA 1.336 59.523 58.200 -0.021 0.000 0.965 228 S CB -0.485 62.705 63.200 -0.017 0.000 0.812 228 S HN 0.684 nan 8.310 nan 0.000 0.482 229 G N 1.399 110.187 108.800 -0.018 0.000 2.464 229 G HA2 0.379 4.338 3.960 -0.002 0.000 0.217 229 G HA3 0.379 4.338 3.960 -0.002 0.000 0.217 229 G C 0.633 175.524 174.900 -0.015 0.000 1.138 229 G CA 0.953 46.044 45.100 -0.015 0.000 0.793 229 G HN 0.880 nan 8.290 nan 0.000 0.539 230 I N -1.142 119.417 120.570 -0.019 0.000 3.690 230 I HA 0.771 4.940 4.170 -0.002 0.000 0.280 230 I C 0.981 177.083 176.117 -0.024 0.000 1.145 230 I CA -0.597 60.692 61.300 -0.018 0.000 1.144 230 I CB 0.862 38.852 38.000 -0.016 0.000 1.378 230 I HN 1.265 nan 8.210 nan 0.000 0.478 231 V N -3.726 116.173 119.914 -0.025 0.000 3.855 231 V HA -0.141 3.978 4.120 -0.002 0.000 0.547 231 V C 0.960 177.034 176.094 -0.034 0.000 0.694 231 V CA 2.359 64.639 62.300 -0.034 0.000 2.115 231 V CB -2.256 29.536 31.823 -0.052 0.000 2.500 231 V HN 3.038 nan 8.190 nan 0.000 0.522 232 H N 3.067 122.115 119.070 -0.036 0.000 2.317 232 H HA 0.472 5.027 4.556 -0.002 0.000 0.304 232 H C 1.373 176.677 175.328 -0.040 0.000 1.067 232 H CA 2.590 58.617 56.048 -0.034 0.000 1.352 232 H CB -0.092 29.650 29.762 -0.032 0.000 1.398 232 H HN 1.582 nan 8.280 nan 0.000 0.510 233 M N -3.295 116.275 119.600 -0.049 0.000 7.319 233 M HA -0.079 4.400 4.480 -0.002 0.000 0.251 233 M C -0.638 175.632 176.300 -0.050 0.000 0.480 233 M CA 0.852 56.121 55.300 -0.051 0.000 1.311 233 M CB -0.780 31.795 32.600 -0.042 0.000 0.421 233 M HN 0.816 nan 8.290 nan 0.000 0.582 234 Q N -0.305 119.469 119.800 -0.043 0.000 1.885 234 Q HA 0.420 4.759 4.340 -0.002 0.000 0.260 234 Q C -1.758 174.220 176.000 -0.037 0.000 0.632 234 Q CA 0.948 56.724 55.803 -0.044 0.000 0.378 234 Q CB -0.831 27.873 28.738 -0.058 0.000 0.477 234 Q HN 1.457 nan 8.270 nan 0.000 0.318 235 A N 1.908 124.715 122.820 -0.021 0.000 2.260 235 A HA 0.916 5.235 4.320 -0.002 0.000 0.308 235 A C 0.536 178.129 177.584 0.015 0.000 1.254 235 A CA 0.148 52.183 52.037 -0.002 0.000 0.874 235 A CB 0.748 19.752 19.000 0.006 0.000 1.153 235 A HN 1.140 nan 8.150 nan 0.000 0.527 236 A N 4.218 127.054 122.820 0.026 0.000 2.406 236 A HA 0.589 4.908 4.320 -0.002 0.000 0.243 236 A C -2.500 175.185 177.584 0.167 0.000 1.082 236 A CA -1.065 51.012 52.037 0.068 0.000 0.786 236 A CB -0.438 18.554 19.000 -0.014 0.000 1.029 236 A HN 0.581 nan 8.150 nan 0.000 0.495 237 P HA 0.198 nan 4.420 nan 0.000 0.280 237 P C 0.107 177.497 177.300 0.151 0.000 1.244 237 P CA -0.397 62.796 63.100 0.155 0.000 0.784 237 P CB 0.865 32.646 31.700 0.136 0.000 0.913 238 K N 1.954 122.410 120.400 0.093 0.000 2.097 238 K HA -0.163 4.155 4.320 -0.002 0.000 0.205 238 K C 1.052 177.679 176.600 0.045 0.000 1.050 238 K CA 1.482 57.802 56.287 0.055 0.000 0.938 238 K CB -0.407 32.122 32.500 0.048 0.000 0.718 238 K HN 0.196 nan 8.250 nan 0.000 0.442 239 E N 1.682 121.938 120.200 0.092 0.000 2.038 239 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 239 E C 2.090 178.780 176.600 0.150 0.000 1.000 239 E CA 1.622 58.133 56.400 0.185 0.000 0.803 239 E CB -0.141 29.661 29.700 0.169 0.000 0.750 239 E HN 0.482 nan 8.360 nan 0.000 0.448 240 E N 0.072 120.308 120.200 0.059 0.000 2.153 240 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 240 E C 2.003 178.388 176.600 -0.358 0.000 0.988 240 E CA 1.059 57.433 56.400 -0.044 0.000 0.811 240 E CB -0.114 29.646 29.700 0.100 0.000 0.746 240 E HN 0.351 nan 8.360 nan 0.000 0.466 241 C N 0.367 119.366 119.300 -0.501 0.000 2.413 241 C HA -0.100 4.359 4.460 -0.002 0.000 0.277 241 C C 2.912 177.583 174.990 -0.532 0.000 1.228 241 C CA 1.518 59.956 59.018 -0.967 0.000 1.731 241 C CB -1.170 26.266 27.740 -0.507 0.000 2.042 241 C HN 0.592 nan 8.230 nan 0.000 0.468 242 A N 0.183 122.840 122.820 -0.271 0.000 1.917 242 A HA -0.165 4.154 4.320 -0.002 0.000 0.219 242 A C 2.108 179.486 177.584 -0.343 0.000 1.182 242 A CA 2.050 53.974 52.037 -0.189 0.000 0.633 242 A CB -0.926 18.087 19.000 0.022 0.000 0.819 242 A HN 0.692 nan 8.150 nan 0.000 0.448 243 L N -0.265 120.626 121.223 -0.553 0.000 2.046 243 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 243 L C 2.081 178.663 176.870 -0.480 0.000 1.077 243 L CA 2.313 56.750 54.840 -0.672 0.000 0.747 243 L CB -0.687 40.965 42.059 -0.679 0.000 0.896 243 L HN 0.353 nan 8.230 nan 0.000 0.432 244 E N -0.148 119.800 120.200 -0.419 0.000 2.150 244 E HA -0.151 4.198 4.350 -0.002 0.000 0.193 244 E C 2.338 178.765 176.600 -0.287 0.000 0.985 244 E CA 1.461 57.659 56.400 -0.337 0.000 0.814 244 E CB -0.214 29.311 29.700 -0.292 0.000 0.752 244 E HN 0.608 nan 8.360 nan 0.000 0.466 245 I N 0.618 121.023 120.570 -0.275 0.000 2.202 245 I HA -0.246 3.923 4.170 -0.002 0.000 0.242 245 I C 2.392 178.404 176.117 -0.176 0.000 1.091 245 I CA 0.870 62.056 61.300 -0.189 0.000 1.368 245 I CB -0.294 37.615 38.000 -0.151 0.000 1.058 245 I HN 0.032 nan 8.210 nan 0.000 0.410 246 I N 0.767 121.212 120.570 -0.207 0.000 2.142 246 I HA -0.309 3.860 4.170 -0.002 0.000 0.240 246 I C 2.590 178.579 176.117 -0.213 0.000 1.078 246 I CA 1.532 62.736 61.300 -0.161 0.000 1.343 246 I CB -0.435 37.477 38.000 -0.146 0.000 1.046 246 I HN 0.141 nan 8.210 nan 0.000 0.405 247 K N 0.815 120.934 120.400 -0.468 0.000 2.044 247 K HA -0.195 4.123 4.320 -0.002 0.000 0.210 247 K C 2.162 178.630 176.600 -0.220 0.000 1.049 247 K CA 1.680 57.601 56.287 -0.610 0.000 0.927 247 K CB -0.713 31.334 32.500 -0.755 0.000 0.713 247 K HN 0.500 nan 8.250 nan 0.000 0.443 248 G N 0.692 109.379 108.800 -0.188 0.000 2.672 248 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.218 248 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.218 248 G C 1.552 176.417 174.900 -0.058 0.000 1.238 248 G CA 1.425 46.456 45.100 -0.116 0.000 0.791 248 G HN 0.474 nan 8.290 nan 0.000 0.606 249 G N 0.657 109.429 108.800 -0.046 0.000 2.422 249 G HA2 0.134 4.093 3.960 -0.002 0.000 0.218 249 G HA3 0.134 4.093 3.960 -0.002 0.000 0.218 249 G C 2.010 176.930 174.900 0.034 0.000 1.140 249 G CA 1.385 46.481 45.100 -0.007 0.000 0.775 249 G HN 0.764 nan 8.290 nan 0.000 0.545 250 A N 0.337 123.198 122.820 0.068 0.000 2.019 250 A HA 0.194 4.513 4.320 -0.002 0.000 0.219 250 A C 2.031 179.691 177.584 0.127 0.000 1.164 250 A CA 0.786 52.908 52.037 0.142 0.000 0.644 250 A CB -0.196 18.998 19.000 0.323 0.000 0.805 250 A HN 0.364 nan 8.150 nan 0.000 0.449 251 L N -1.645 119.637 121.223 0.097 0.000 2.741 251 L HA 0.199 4.538 4.340 -0.002 0.000 0.237 251 L C 0.406 177.300 176.870 0.040 0.000 1.178 251 L CA -0.302 54.584 54.840 0.076 0.000 0.973 251 L CB -0.069 42.035 42.059 0.075 0.000 1.255 251 L HN 0.351 nan 8.230 nan 0.000 0.498 252 R N -0.148 120.373 120.500 0.034 0.000 3.722 252 R HA -0.223 4.116 4.340 -0.002 0.000 0.284 252 R C -0.025 176.283 176.300 0.014 0.000 1.165 252 R CA 0.524 56.641 56.100 0.028 0.000 0.779 252 R CB -1.923 28.398 30.300 0.036 0.000 1.179 252 R HN 0.550 nan 8.270 nan 0.000 0.491 253 Q N 0.569 120.365 119.800 -0.006 0.000 2.392 253 Q HA 0.018 4.357 4.340 -0.002 0.000 0.262 253 Q C 1.030 177.010 176.000 -0.034 0.000 1.003 253 Q CA 0.000 55.788 55.803 -0.027 0.000 0.888 253 Q CB 0.646 29.350 28.738 -0.058 0.000 1.260 253 Q HN 0.246 nan 8.270 nan 0.000 0.435 254 E N 1.281 121.462 120.200 -0.031 0.000 2.047 254 E HA -0.117 4.232 4.350 -0.002 0.000 0.191 254 E C -0.197 176.367 176.600 -0.060 0.000 0.987 254 E CA 1.039 57.425 56.400 -0.023 0.000 0.799 254 E CB 0.363 30.061 29.700 -0.003 0.000 0.752 254 E HN 0.522 nan 8.360 nan 0.000 0.449 255 E N -0.100 120.022 120.200 -0.130 0.000 2.369 255 E HA 0.484 4.832 4.350 -0.002 0.000 0.270 255 E C -1.317 175.010 176.600 -0.455 0.000 0.909 255 E CA -0.589 55.661 56.400 -0.251 0.000 0.775 255 E CB 3.138 32.705 29.700 -0.223 0.000 1.270 255 E HN -0.186 nan 8.360 nan 0.000 0.445 256 V N 2.093 121.697 119.914 -0.518 0.000 2.733 256 V HA 0.352 4.471 4.120 -0.002 0.000 0.306 256 V C -1.599 174.242 176.094 -0.421 0.000 1.084 256 V CA -0.836 61.180 62.300 -0.473 0.000 0.905 256 V CB 1.277 32.976 31.823 -0.208 0.000 1.010 256 V HN 0.571 nan 8.190 nan 0.000 0.424 257 Y N 3.796 124.132 120.300 0.060 0.000 2.364 257 Y HA 0.699 5.248 4.550 -0.001 0.000 0.340 257 Y C -0.768 175.222 175.900 0.149 0.000 0.975 257 Y CA -0.850 57.299 58.100 0.081 0.000 1.089 257 Y CB 1.904 40.394 38.460 0.050 0.000 1.192 257 Y HN 0.655 nan 8.280 nan 0.000 0.454 258 Y N 2.563 122.952 120.300 0.148 0.000 2.332 258 Y HA 0.441 4.990 4.550 -0.002 0.000 0.325 258 Y C -1.629 174.318 175.900 0.079 0.000 1.054 258 Y CA -0.851 57.299 58.100 0.083 0.000 1.119 258 Y CB 1.520 40.000 38.460 0.035 0.000 1.168 258 Y HN 0.801 nan 8.280 nan 0.000 0.439 259 D N 1.548 121.762 120.400 -0.309 0.000 2.661 259 D HA 0.258 4.897 4.640 -0.002 0.000 0.228 259 D C 0.012 176.095 176.300 -0.361 0.000 1.210 259 D CA -0.248 53.617 54.000 -0.225 0.000 0.826 259 D CB 1.969 42.733 40.800 -0.060 0.000 1.542 259 D HN 0.348 nan 8.370 nan 0.000 0.447 260 S N 0.598 116.150 115.700 -0.246 0.000 2.595 260 S HA 0.072 4.540 4.470 -0.002 0.000 0.235 260 S C 0.633 175.149 174.600 -0.139 0.000 0.974 260 S CA -0.150 57.928 58.200 -0.204 0.000 0.942 260 S CB -0.209 62.919 63.200 -0.119 0.000 0.766 260 S HN 0.276 nan 8.310 nan 0.000 0.536 261 S N 0.144 115.779 115.700 -0.107 0.000 2.605 261 S HA 0.508 4.977 4.470 -0.002 0.000 0.308 261 S C 0.253 174.869 174.600 0.027 0.000 1.113 261 S CA -0.903 57.267 58.200 -0.050 0.000 1.049 261 S CB 1.286 64.462 63.200 -0.040 0.000 1.001 261 S HN 0.396 nan 8.310 nan 0.000 0.480 262 L N 4.537 125.811 121.223 0.084 0.000 2.291 262 L HA 0.064 4.403 4.340 -0.002 0.000 0.214 262 L C 1.155 178.173 176.870 0.245 0.000 1.120 262 L CA 0.968 55.893 54.840 0.141 0.000 0.799 262 L CB -0.097 42.052 42.059 0.149 0.000 0.925 262 L HN 0.756 nan 8.230 nan 0.000 0.446 263 W N 0.181 121.464 121.300 -0.029 0.000 2.353 263 W HA -0.160 4.500 4.660 0.000 0.000 0.319 263 W C 2.710 179.211 176.519 -0.030 0.000 1.207 263 W CA 1.680 59.010 57.345 -0.024 0.000 1.291 263 W CB -1.421 28.027 29.460 -0.020 0.000 1.159 263 W HN 0.067 nan 8.180 nan 0.000 0.478 264 T N -0.239 114.447 114.554 0.221 0.000 2.759 264 T HA -0.245 4.104 4.350 -0.002 0.000 0.269 264 T C 1.727 176.450 174.700 0.037 0.000 1.042 264 T CA 2.601 64.766 62.100 0.107 0.000 1.140 264 T CB -1.016 67.897 68.868 0.074 0.000 0.864 264 T HN 0.318 nan 8.240 nan 0.000 0.455 265 T N 1.418 115.993 114.554 0.035 0.000 2.788 265 T HA 0.029 4.378 4.350 -0.002 0.000 0.268 265 T C 1.999 176.652 174.700 -0.079 0.000 1.044 265 T CA 0.740 62.838 62.100 -0.003 0.000 1.139 265 T CB -0.783 68.123 68.868 0.064 0.000 0.867 265 T HN 0.315 nan 8.240 nan 0.000 0.454 266 L N 0.085 121.286 121.223 -0.037 0.000 2.191 266 L HA 0.102 4.441 4.340 -0.002 0.000 0.212 266 L C 2.487 179.286 176.870 -0.118 0.000 1.103 266 L CA 0.967 55.767 54.840 -0.067 0.000 0.769 266 L CB -0.506 41.517 42.059 -0.059 0.000 0.908 266 L HN 0.275 nan 8.230 nan 0.000 0.438 267 L N -1.124 120.033 121.223 -0.110 0.000 2.509 267 L HA -0.022 4.317 4.340 -0.002 0.000 0.222 267 L C 2.215 178.985 176.870 -0.167 0.000 1.123 267 L CA 0.264 55.040 54.840 -0.107 0.000 0.856 267 L CB -0.095 41.933 42.059 -0.051 0.000 0.985 267 L HN 0.187 nan 8.230 nan 0.000 0.456 268 I N -0.382 120.019 120.570 -0.283 0.000 2.163 268 I HA -0.207 3.962 4.170 -0.002 0.000 0.240 268 I C 1.691 177.532 176.117 -0.460 0.000 1.081 268 I CA 0.578 61.633 61.300 -0.408 0.000 1.353 268 I CB -0.193 37.418 38.000 -0.648 0.000 1.054 268 I HN 0.187 nan 8.210 nan 0.000 0.407 269 R N 2.529 122.672 120.500 -0.594 0.000 2.638 269 R HA -0.101 4.238 4.340 -0.002 0.000 0.268 269 R C -0.072 176.156 176.300 -0.121 0.000 1.006 269 R CA 0.482 56.425 56.100 -0.261 0.000 1.088 269 R CB 0.185 30.427 30.300 -0.095 0.000 0.950 269 R HN 0.154 nan 8.270 nan 0.000 0.419 270 N N 4.797 123.469 118.700 -0.045 0.000 2.573 270 N HA 0.249 4.988 4.740 -0.002 0.000 0.262 270 N C -2.362 173.144 175.510 -0.005 0.000 1.029 270 N CA -2.165 50.866 53.050 -0.032 0.000 0.882 270 N CB 1.901 40.369 38.487 -0.032 0.000 1.204 270 N HN 0.359 nan 8.380 nan 0.000 0.519 271 P HA 0.052 nan 4.420 nan 0.000 0.218 271 P C 1.082 178.384 177.300 0.003 0.000 1.152 271 P CA 0.751 63.850 63.100 -0.001 0.000 0.826 271 P CB 0.429 32.123 31.700 -0.010 0.000 0.790 272 S N -0.066 115.633 115.700 -0.001 0.000 2.400 272 S HA -0.189 4.280 4.470 -0.002 0.000 0.232 272 S C 2.027 176.636 174.600 0.015 0.000 1.025 272 S CA 1.183 59.386 58.200 0.005 0.000 0.993 272 S CB -0.619 62.581 63.200 -0.000 0.000 0.808 272 S HN 0.185 nan 8.310 nan 0.000 0.478 273 R N 1.555 122.063 120.500 0.012 0.000 2.062 273 R HA 0.008 4.347 4.340 -0.002 0.000 0.229 273 R C 2.128 178.448 176.300 0.034 0.000 1.128 273 R CA 1.182 57.293 56.100 0.018 0.000 0.960 273 R CB -0.133 30.173 30.300 0.009 0.000 0.855 273 R HN 0.232 nan 8.270 nan 0.000 0.432 274 K N 0.386 120.807 120.400 0.035 0.000 2.074 274 K HA -0.182 4.137 4.320 -0.002 0.000 0.209 274 K C 2.122 178.770 176.600 0.079 0.000 1.048 274 K CA 1.934 58.251 56.287 0.051 0.000 0.926 274 K CB -0.253 32.268 32.500 0.034 0.000 0.713 274 K HN 0.266 nan 8.250 nan 0.000 0.444 275 I N 1.164 121.771 120.570 0.062 0.000 2.127 275 I HA -0.323 3.846 4.170 -0.002 0.000 0.241 275 I C 2.231 178.431 176.117 0.139 0.000 1.075 275 I CA 1.364 62.719 61.300 0.092 0.000 1.334 275 I CB -0.294 37.737 38.000 0.051 0.000 1.040 275 I HN 0.112 nan 8.210 nan 0.000 0.405 276 L N 0.038 121.310 121.223 0.083 0.000 2.131 276 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 276 L C 2.424 179.327 176.870 0.057 0.000 1.092 276 L CA 1.289 56.166 54.840 0.063 0.000 0.759 276 L CB -0.678 41.401 42.059 0.033 0.000 0.903 276 L HN 0.270 nan 8.230 nan 0.000 0.435 277 E N -0.037 120.205 120.200 0.069 0.000 2.051 277 E HA -0.261 4.088 4.350 -0.002 0.000 0.192 277 E C 2.019 178.662 176.600 0.072 0.000 0.991 277 E CA 1.583 58.017 56.400 0.056 0.000 0.799 277 E CB -0.179 29.557 29.700 0.060 0.000 0.748 277 E HN 0.450 nan 8.360 nan 0.000 0.449 278 F N 1.092 121.040 119.950 -0.003 0.000 2.234 278 F HA -0.116 4.409 4.527 -0.003 0.000 0.299 278 F C 1.962 177.761 175.800 -0.002 0.000 1.087 278 F CA 0.522 58.521 58.000 -0.002 0.000 1.340 278 F CB 0.039 39.039 39.000 0.000 0.000 1.031 278 F HN -0.002 nan 8.300 nan 0.000 0.500 279 L N 0.362 121.581 121.223 -0.005 0.000 2.131 279 L HA -0.109 4.230 4.340 -0.002 0.000 0.210 279 L C 2.409 179.165 176.870 -0.190 0.000 1.092 279 L CA 2.515 57.298 54.840 -0.095 0.000 0.759 279 L CB -1.717 40.373 42.059 0.052 0.000 0.903 279 L HN 0.355 nan 8.230 nan 0.000 0.435 280 Y N -1.799 118.417 120.300 -0.140 0.000 2.466 280 Y HA 0.199 4.748 4.550 -0.002 0.000 0.272 280 Y C 2.468 178.274 175.900 -0.156 0.000 1.169 280 Y CA 0.713 58.741 58.100 -0.119 0.000 1.285 280 Y CB -1.074 37.347 38.460 -0.064 0.000 1.078 280 Y HN 0.490 nan 8.280 nan 0.000 0.523 281 S N -0.302 115.248 115.700 -0.251 0.000 2.436 281 S HA -0.189 4.280 4.470 -0.002 0.000 0.228 281 S C 1.917 176.382 174.600 -0.225 0.000 1.014 281 S CA 1.692 59.755 58.200 -0.227 0.000 0.950 281 S CB -1.398 61.645 63.200 -0.263 0.000 0.784 281 S HN 0.834 nan 8.310 nan 0.000 0.504 282 T N -0.342 114.035 114.554 -0.295 0.000 2.904 282 T HA 0.216 4.565 4.350 -0.002 0.000 0.267 282 T C 1.479 176.105 174.700 -0.123 0.000 1.059 282 T CA 0.931 62.912 62.100 -0.198 0.000 1.137 282 T CB -1.440 67.304 68.868 -0.207 0.000 0.879 282 T HN 0.712 nan 8.240 nan 0.000 0.467 283 S N 0.000 115.629 115.700 -0.118 0.000 2.498 283 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 283 S CA 0.000 58.154 58.200 -0.077 0.000 1.107 283 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517