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 3fok_1_F DATA FIRST_RESID 3 DATA SEQUENCE PPIISPESFE ALRRXRAAEP TXVAERFKQR RKRELLGEDG KLFIVAADHP DATA SEQUENCE ARGALAVGDN ETAXANRYEL LERXAIALSR PGVDGVLGTP DIIDDLAALG DATA SEQUENCE LLDDKIVVGS XNRGGLRGAS FEXDDRYTGY NVSSXVDRGV DFAKTLVRIN DATA SEQUENCE LSDAGTAPTL EATAHAVNEA AAAQLPIXLE PFXSNWVNGK VVNDLSTDAV DATA SEQUENCE IQSVAIAAGL GNDSSYTWXK LPVVEEXERV XESTTXPTLL LGGEGGXXPD DATA SEQUENCE ATFASWEHAL TLPGVRGLTV GRTLLYPQDG DVAAAVDTAA RLVHTDI 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.303 177.300 0.005 0.000 1.155 3 P CA 0.000 63.103 63.100 0.005 0.000 0.800 3 P CB 0.000 31.701 31.700 0.001 0.000 0.726 4 P HA 0.289 nan 4.420 nan 0.000 0.274 4 P C 1.036 178.328 177.300 -0.013 0.000 1.231 4 P CA -0.535 62.572 63.100 0.011 0.000 0.790 4 P CB 1.686 33.407 31.700 0.035 0.000 0.951 5 I N 0.648 121.207 120.570 -0.019 0.000 2.439 5 I HA -0.038 4.132 4.170 0.000 0.000 0.251 5 I C 1.272 177.334 176.117 -0.092 0.000 1.139 5 I CA 0.909 62.182 61.300 -0.044 0.000 1.438 5 I CB -0.541 37.436 38.000 -0.038 0.000 1.085 5 I HN 0.306 nan 8.210 nan 0.000 0.427 6 I N 1.625 122.119 120.570 -0.126 0.000 2.354 6 I HA 0.109 4.279 4.170 0.000 0.000 0.286 6 I C 0.593 176.563 176.117 -0.244 0.000 1.007 6 I CA -0.415 60.705 61.300 -0.301 0.000 1.167 6 I CB 1.202 38.835 38.000 -0.612 0.000 1.320 6 I HN 0.024 nan 8.210 nan 0.000 0.458 7 S N 7.168 122.755 115.700 -0.188 0.000 2.585 7 S HA 0.295 4.765 4.470 0.000 0.000 0.273 7 S C -1.497 173.071 174.600 -0.054 0.000 1.339 7 S CA -1.028 57.123 58.200 -0.082 0.000 1.028 7 S CB 0.775 63.940 63.200 -0.058 0.000 0.906 7 S HN 0.474 nan 8.310 nan 0.000 0.528 8 P HA -0.054 nan 4.420 nan 0.000 0.222 8 P C 0.603 177.967 177.300 0.106 0.000 1.147 8 P CA 0.996 64.187 63.100 0.152 0.000 0.790 8 P CB 0.022 31.781 31.700 0.098 0.000 0.780 9 E N -0.346 119.877 120.200 0.039 0.000 2.285 9 E HA -0.039 4.311 4.350 0.000 0.000 0.194 9 E C 2.188 178.800 176.600 0.020 0.000 0.997 9 E CA 0.829 57.246 56.400 0.029 0.000 0.845 9 E CB -0.397 29.308 29.700 0.008 0.000 0.782 9 E HN 0.199 nan 8.360 nan 0.000 0.491 10 S N 0.097 115.776 115.700 -0.034 0.000 2.357 10 S HA -0.057 4.413 4.470 0.000 0.000 0.221 10 S C 1.454 176.044 174.600 -0.018 0.000 1.031 10 S CA 0.634 58.779 58.200 -0.091 0.000 0.982 10 S CB -0.218 62.839 63.200 -0.238 0.000 0.853 10 S HN 0.170 nan 8.310 nan 0.000 0.458 11 F N 2.025 122.016 119.950 0.069 0.000 2.102 11 F HA -0.063 4.464 4.527 0.000 0.000 0.298 11 F C 2.526 178.388 175.800 0.105 0.000 1.105 11 F CA 1.219 59.294 58.000 0.126 0.000 1.239 11 F CB -0.883 38.232 39.000 0.191 0.000 0.991 11 F HN 0.159 nan 8.300 nan 0.000 0.474 12 E N 0.535 120.888 120.200 0.255 0.000 2.085 12 E HA -0.187 4.163 4.350 0.000 0.000 0.194 12 E C 2.134 178.806 176.600 0.119 0.000 0.994 12 E CA 1.475 57.966 56.400 0.151 0.000 0.801 12 E CB -0.474 29.281 29.700 0.092 0.000 0.743 12 E HN 0.231 nan 8.360 nan 0.000 0.453 13 A N 0.221 123.100 122.820 0.097 0.000 2.015 13 A HA -0.078 4.242 4.320 0.000 0.000 0.219 13 A C 2.133 179.765 177.584 0.079 0.000 1.163 13 A CA 1.348 53.425 52.037 0.066 0.000 0.646 13 A CB -0.641 18.380 19.000 0.036 0.000 0.806 13 A HN 0.394 nan 8.150 nan 0.000 0.448 14 L N -0.152 121.143 121.223 0.120 0.000 2.027 14 L HA -0.068 4.272 4.340 0.000 0.000 0.206 14 L C 2.352 179.293 176.870 0.118 0.000 1.074 14 L CA 1.826 56.742 54.840 0.126 0.000 0.745 14 L CB -0.609 41.571 42.059 0.201 0.000 0.898 14 L HN 0.326 nan 8.230 nan 0.000 0.433 15 R N -0.530 120.056 120.500 0.143 0.000 2.066 15 R HA -0.095 4.245 4.340 0.000 0.000 0.232 15 R C 1.431 177.777 176.300 0.077 0.000 1.131 15 R CA 0.713 56.879 56.100 0.111 0.000 0.955 15 R CB -0.381 29.996 30.300 0.128 0.000 0.851 15 R HN 0.330 nan 8.270 nan 0.000 0.432 19 A N 0.659 123.500 122.820 0.035 0.000 1.878 19 A HA 0.309 4.629 4.320 0.000 0.000 0.213 19 A C 1.780 179.378 177.584 0.025 0.000 1.192 19 A CA 1.544 53.598 52.037 0.029 0.000 0.619 19 A CB -0.122 18.896 19.000 0.031 0.000 0.837 19 A HN 0.276 nan 8.150 nan 0.000 0.446 20 A N -1.254 121.582 122.820 0.026 0.000 2.382 20 A HA 0.391 4.711 4.320 0.000 0.000 0.228 20 A C 0.498 178.095 177.584 0.022 0.000 1.217 20 A CA 0.152 52.202 52.037 0.022 0.000 0.923 20 A CB 0.244 19.256 19.000 0.021 0.000 0.979 20 A HN 0.410 nan 8.150 nan 0.000 0.515 21 E N 0.259 120.474 120.200 0.025 0.000 4.139 21 E HA 0.107 4.457 4.350 0.000 0.000 0.227 21 E C -2.030 174.587 176.600 0.029 0.000 1.187 21 E CA -1.219 55.196 56.400 0.025 0.000 1.324 21 E CB 0.878 30.594 29.700 0.026 0.000 1.207 21 E HN 0.314 nan 8.360 nan 0.000 0.422 22 P HA -0.171 nan 4.420 nan 0.000 0.221 22 P C 0.832 178.151 177.300 0.033 0.000 1.145 22 P CA 1.065 64.183 63.100 0.030 0.000 0.795 22 P CB -0.168 31.545 31.700 0.023 0.000 0.775 26 A N 0.195 123.094 122.820 0.132 0.000 1.933 26 A HA -0.219 4.101 4.320 0.000 0.000 0.218 26 A C 1.879 179.545 177.584 0.136 0.000 1.175 26 A CA 2.476 54.588 52.037 0.125 0.000 0.628 26 A CB -0.361 18.666 19.000 0.044 0.000 0.814 26 A HN 0.700 nan 8.150 nan 0.000 0.444 27 E N -0.420 119.838 120.200 0.097 0.000 2.051 27 E HA -0.190 4.160 4.350 0.000 0.000 0.192 27 E C 2.270 178.929 176.600 0.098 0.000 0.991 27 E CA 1.123 57.571 56.400 0.080 0.000 0.799 27 E CB -0.083 29.648 29.700 0.053 0.000 0.748 27 E HN 0.560 nan 8.360 nan 0.000 0.449 28 R N -0.715 119.843 120.500 0.096 0.000 2.152 28 R HA -0.120 4.220 4.340 0.000 0.000 0.232 28 R C 2.145 178.507 176.300 0.102 0.000 1.117 28 R CA 1.040 57.183 56.100 0.071 0.000 0.981 28 R CB -0.241 30.081 30.300 0.037 0.000 0.870 28 R HN 0.213 nan 8.270 nan 0.000 0.451 29 F N 1.640 121.600 119.950 0.017 0.000 2.146 29 F HA -0.120 4.407 4.527 0.000 0.000 0.298 29 F C 1.664 177.473 175.800 0.014 0.000 1.096 29 F CA 1.506 59.518 58.000 0.020 0.000 1.275 29 F CB 0.092 39.112 39.000 0.033 0.000 1.008 29 F HN -0.181 nan 8.300 nan 0.000 0.480 30 K N -0.592 119.984 120.400 0.294 0.000 2.296 30 K HA -0.071 4.250 4.320 0.000 0.000 0.200 30 K C 1.697 178.363 176.600 0.109 0.000 1.048 30 K CA 0.738 57.126 56.287 0.169 0.000 0.966 30 K CB -0.153 32.401 32.500 0.089 0.000 0.754 30 K HN 0.364 nan 8.250 nan 0.000 0.466 31 Q N 0.792 120.646 119.800 0.090 0.000 2.444 31 Q HA 0.016 4.356 4.340 0.000 0.000 0.206 31 Q C 0.216 176.239 176.000 0.038 0.000 0.948 31 Q CA -0.072 55.762 55.803 0.051 0.000 0.946 31 Q CB 0.271 29.031 28.738 0.038 0.000 1.027 31 Q HN 0.146 nan 8.270 nan 0.000 0.513 32 R N 1.660 122.190 120.500 0.051 0.000 2.585 32 R HA 0.002 4.342 4.340 0.000 0.000 0.275 32 R C -0.508 175.804 176.300 0.020 0.000 1.018 32 R CA -0.003 56.108 56.100 0.017 0.000 1.072 32 R CB 0.521 30.828 30.300 0.011 0.000 0.953 32 R HN -0.011 nan 8.270 nan 0.000 0.419 33 R N 4.371 124.872 120.500 0.002 0.000 2.296 33 R HA 0.073 4.413 4.340 0.000 0.000 0.323 33 R C -0.198 176.107 176.300 0.007 0.000 1.067 33 R CA 0.104 56.207 56.100 0.005 0.000 0.946 33 R CB 0.783 31.081 30.300 -0.004 0.000 0.991 33 R HN 0.551 nan 8.270 nan 0.000 0.448 34 K N 3.014 123.424 120.400 0.016 0.000 2.090 34 K HA 0.393 4.714 4.320 0.000 0.000 0.249 34 K C 0.316 176.924 176.600 0.014 0.000 0.995 34 K CA -0.635 55.663 56.287 0.019 0.000 0.914 34 K CB 1.256 33.772 32.500 0.027 0.000 1.057 34 K HN 0.570 nan 8.250 nan 0.000 0.462 35 R N -0.379 120.130 120.500 0.015 0.000 2.855 35 R HA 0.359 4.700 4.340 0.000 0.000 0.266 35 R C -0.854 175.459 176.300 0.021 0.000 1.034 35 R CA -1.116 54.993 56.100 0.016 0.000 0.944 35 R CB 0.736 31.044 30.300 0.014 0.000 1.219 35 R HN 0.273 nan 8.270 nan 0.000 0.474 36 E N 0.948 121.162 120.200 0.025 0.000 2.404 36 E HA -0.023 4.328 4.350 0.000 0.000 0.261 36 E C 0.646 177.272 176.600 0.043 0.000 1.074 36 E CA -0.085 56.334 56.400 0.032 0.000 0.917 36 E CB 1.067 30.787 29.700 0.034 0.000 0.965 36 E HN 0.566 nan 8.360 nan 0.000 0.433 37 L N 1.983 123.235 121.223 0.048 0.000 1.976 37 L HA -0.087 4.253 4.340 0.000 0.000 0.209 37 L C 0.701 177.633 176.870 0.104 0.000 1.071 37 L CA 1.327 56.205 54.840 0.063 0.000 0.746 37 L CB 0.081 42.166 42.059 0.044 0.000 0.890 37 L HN 0.358 nan 8.230 nan 0.000 0.432 38 L N -0.282 121.014 121.223 0.121 0.000 2.289 38 L HA 0.357 4.697 4.340 0.000 0.000 0.285 38 L C 0.683 177.613 176.870 0.100 0.000 1.049 38 L CA -0.546 54.381 54.840 0.145 0.000 0.804 38 L CB 1.326 43.488 42.059 0.172 0.000 1.195 38 L HN 0.060 nan 8.230 nan 0.000 0.428 39 G N 1.292 110.152 108.800 0.100 0.000 2.489 39 G HA2 0.132 4.092 3.960 0.000 0.000 0.271 39 G HA3 0.132 4.092 3.960 0.000 0.000 0.271 39 G C 0.489 175.416 174.900 0.045 0.000 1.427 39 G CA -0.185 44.945 45.100 0.050 0.000 1.057 39 G HN 0.694 nan 8.290 nan 0.000 0.532 40 E N 0.170 120.379 120.200 0.016 0.000 2.110 40 E HA -0.079 4.271 4.350 0.000 0.000 0.193 40 E C 1.965 178.585 176.600 0.034 0.000 0.988 40 E CA 1.451 57.861 56.400 0.018 0.000 0.804 40 E CB 0.031 29.731 29.700 0.001 0.000 0.745 40 E HN 0.607 nan 8.360 nan 0.000 0.458 41 D N -0.941 119.485 120.400 0.044 0.000 2.340 41 D HA 0.041 4.681 4.640 0.000 0.000 0.220 41 D C 1.189 177.556 176.300 0.111 0.000 1.039 41 D CA 0.703 54.749 54.000 0.078 0.000 0.866 41 D CB -0.134 40.731 40.800 0.107 0.000 0.913 41 D HN 0.199 nan 8.370 nan 0.000 0.523 42 G N 0.360 109.229 108.800 0.115 0.000 2.180 42 G HA2 -0.343 3.617 3.960 0.000 0.000 0.263 42 G HA3 -0.343 3.617 3.960 0.000 0.000 0.263 42 G C 0.256 175.263 174.900 0.179 0.000 0.989 42 G CA 0.737 45.916 45.100 0.132 0.000 0.692 42 G HN 0.441 nan 8.290 nan 0.000 0.526 43 K N -1.106 119.436 120.400 0.236 0.000 2.123 43 K HA 0.884 5.205 4.320 0.000 0.000 0.248 43 K C -0.348 176.429 176.600 0.295 0.000 0.969 43 K CA -0.880 55.541 56.287 0.224 0.000 0.882 43 K CB 1.569 34.153 32.500 0.140 0.000 1.080 43 K HN 0.176 nan 8.250 nan 0.000 0.441 44 L N 1.905 123.227 121.223 0.164 0.000 2.431 44 L HA 0.560 4.900 4.340 0.000 0.000 0.266 44 L C -1.896 175.047 176.870 0.121 0.000 0.978 44 L CA -0.552 54.389 54.840 0.168 0.000 0.822 44 L CB 1.531 43.682 42.059 0.154 0.000 1.310 44 L HN 0.516 nan 8.230 nan 0.000 0.409 45 F N 6.273 126.191 119.950 -0.053 0.000 2.553 45 F HA 0.691 5.218 4.527 0.000 0.000 0.335 45 F C -1.372 174.400 175.800 -0.046 0.000 1.148 45 F CA -1.324 56.625 58.000 -0.084 0.000 0.963 45 F CB 0.941 39.881 39.000 -0.099 0.000 1.217 45 F HN 0.278 nan 8.300 nan 0.000 0.441 46 I N 6.404 126.889 120.570 -0.142 0.000 2.509 46 I HA 0.434 4.604 4.170 0.000 0.000 0.293 46 I C -0.924 175.004 176.117 -0.316 0.000 1.020 46 I CA -1.236 59.879 61.300 -0.309 0.000 1.088 46 I CB 2.236 40.105 38.000 -0.218 0.000 1.267 46 I HN 0.220 nan 8.210 nan 0.000 0.430 47 V N 5.033 124.741 119.914 -0.343 0.000 2.407 47 V HA 0.596 4.717 4.120 0.000 0.000 0.278 47 V C 0.453 176.502 176.094 -0.074 0.000 1.037 47 V CA -0.550 61.639 62.300 -0.186 0.000 0.900 47 V CB 1.227 32.934 31.823 -0.193 0.000 0.983 47 V HN 0.810 nan 8.190 nan 0.000 0.459 48 A N 3.803 126.631 122.820 0.014 0.000 2.306 48 A HA 0.860 5.180 4.320 0.000 0.000 0.314 48 A C 0.433 178.135 177.584 0.196 0.000 1.164 48 A CA 0.020 52.095 52.037 0.063 0.000 0.822 48 A CB 1.302 20.334 19.000 0.053 0.000 1.130 48 A HN 1.590 nan 8.150 nan 0.000 0.496 49 A N 2.193 125.109 122.820 0.161 0.000 2.958 49 A HA 0.425 4.745 4.320 0.000 0.000 0.214 49 A C 0.001 177.698 177.584 0.187 0.000 0.902 49 A CA 0.283 52.475 52.037 0.259 0.000 1.136 49 A CB 0.001 19.095 19.000 0.158 0.000 1.250 49 A HN 0.755 nan 8.150 nan 0.000 0.497 50 D N -1.392 119.025 120.400 0.027 0.000 2.368 50 D HA 0.054 4.695 4.640 0.000 0.000 0.218 50 D C 0.725 176.976 176.300 -0.082 0.000 1.112 50 D CA 0.143 54.117 54.000 -0.043 0.000 0.834 50 D CB -0.474 40.273 40.800 -0.088 0.000 0.953 50 D HN 0.526 nan 8.370 nan 0.000 0.505 51 H N 0.976 120.054 119.070 0.013 0.000 2.357 51 H HA 0.048 4.604 4.556 0.000 0.000 0.301 51 H C -0.754 174.568 175.328 -0.010 0.000 1.082 51 H CA 1.263 57.310 56.048 -0.002 0.000 1.342 51 H CB -1.784 27.974 29.762 -0.005 0.000 1.389 51 H HN 0.247 nan 8.280 nan 0.000 0.511 52 P HA -0.226 nan 4.420 nan 0.000 0.215 52 P C 1.469 178.789 177.300 0.033 0.000 1.163 52 P CA 2.222 65.358 63.100 0.060 0.000 0.894 52 P CB -0.178 31.552 31.700 0.050 0.000 0.791 53 A N -0.694 122.141 122.820 0.026 0.000 2.131 53 A HA -0.204 4.116 4.320 0.000 0.000 0.220 53 A C 2.205 179.793 177.584 0.006 0.000 1.158 53 A CA 1.335 53.376 52.037 0.008 0.000 0.665 53 A CB -1.103 17.895 19.000 -0.003 0.000 0.795 53 A HN 0.088 nan 8.150 nan 0.000 0.460 54 R N -1.140 119.365 120.500 0.007 0.000 2.359 54 R HA 0.241 4.581 4.340 0.000 0.000 0.231 54 R C 1.004 177.306 176.300 0.004 0.000 0.913 54 R CA 0.689 56.789 56.100 0.001 0.000 1.075 54 R CB -0.233 30.057 30.300 -0.017 0.000 1.087 54 R HN 0.661 nan 8.270 nan 0.000 0.515 55 G N -0.021 108.786 108.800 0.010 0.000 2.160 55 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 55 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 55 G C -0.157 174.740 174.900 -0.005 0.000 1.022 55 G CA 0.202 45.304 45.100 0.002 0.000 0.741 55 G HN 0.444 nan 8.290 nan 0.000 0.508 56 A N 0.289 123.115 122.820 0.010 0.000 2.508 56 A HA 0.716 5.036 4.320 0.000 0.000 0.336 56 A C 0.910 178.487 177.584 -0.011 0.000 1.360 56 A CA -0.480 51.559 52.037 0.004 0.000 0.841 56 A CB 0.305 19.324 19.000 0.032 0.000 1.136 56 A HN 0.449 nan 8.150 nan 0.000 0.489 57 L N 0.947 122.141 121.223 -0.049 0.000 2.592 57 L HA 0.237 4.577 4.340 0.000 0.000 0.227 57 L C 1.431 178.205 176.870 -0.161 0.000 1.127 57 L CA 0.736 55.518 54.840 -0.096 0.000 0.884 57 L CB -1.666 40.347 42.059 -0.077 0.000 1.065 57 L HN 0.684 nan 8.230 nan 0.000 0.457 58 A N -0.309 122.434 122.820 -0.129 0.000 2.332 58 A HA 0.475 4.796 4.320 0.000 0.000 0.258 58 A C 1.056 178.531 177.584 -0.182 0.000 1.087 58 A CA 0.010 51.962 52.037 -0.142 0.000 0.802 58 A CB 1.302 20.248 19.000 -0.091 0.000 1.042 58 A HN 0.009 nan 8.150 nan 0.000 0.489 59 V N -0.004 119.809 119.914 -0.168 0.000 3.180 59 V HA 0.367 4.487 4.120 0.000 0.000 0.246 59 V C 1.313 177.359 176.094 -0.079 0.000 1.545 59 V CA 0.738 62.951 62.300 -0.146 0.000 1.138 59 V CB 0.473 32.173 31.823 -0.205 0.000 0.978 59 V HN 1.411 nan 8.190 nan 0.000 0.437 60 G N -0.374 108.382 108.800 -0.074 0.000 4.378 60 G HA2 0.053 4.013 3.960 0.000 0.000 0.191 60 G HA3 0.053 4.013 3.960 0.000 0.000 0.191 60 G C -0.562 174.311 174.900 -0.044 0.000 0.748 60 G CA 0.450 45.523 45.100 -0.044 0.000 0.826 60 G HN 0.329 nan 8.290 nan 0.000 0.464 61 D N 0.863 121.225 120.400 -0.064 0.000 2.425 61 D HA 0.344 4.984 4.640 0.000 0.000 0.240 61 D C 0.489 176.742 176.300 -0.079 0.000 1.080 61 D CA -0.545 53.419 54.000 -0.059 0.000 0.836 61 D CB 0.985 41.750 40.800 -0.058 0.000 1.125 61 D HN -0.088 nan 8.370 nan 0.000 0.525 62 N N 3.321 121.985 118.700 -0.059 0.000 2.038 62 N HA -0.172 4.568 4.740 0.000 0.000 0.192 62 N C 1.513 176.984 175.510 -0.065 0.000 1.080 62 N CA 1.447 54.461 53.050 -0.060 0.000 0.867 62 N CB -0.271 38.191 38.487 -0.041 0.000 1.055 62 N HN 0.714 nan 8.380 nan 0.000 0.430 63 E N 0.590 120.762 120.200 -0.046 0.000 2.017 63 E HA -0.208 4.143 4.350 0.000 0.000 0.220 63 E C 1.431 178.001 176.600 -0.050 0.000 1.032 63 E CA 1.654 58.030 56.400 -0.040 0.000 0.888 63 E CB -1.460 28.225 29.700 -0.024 0.000 0.801 63 E HN 0.481 nan 8.360 nan 0.000 0.503 64 T N 0.701 115.230 114.554 -0.041 0.000 2.533 64 T HA 0.296 4.647 4.350 0.000 0.000 0.366 64 T C 0.711 175.351 174.700 -0.099 0.000 1.055 64 T CA 1.433 63.509 62.100 -0.040 0.000 1.043 64 T CB -0.490 68.369 68.868 -0.015 0.000 1.044 64 T HN 1.224 nan 8.240 nan 0.000 0.535 68 N N 0.302 119.030 118.700 0.048 0.000 2.439 68 N HA 0.328 5.068 4.740 0.000 0.000 0.243 68 N C 0.842 176.387 175.510 0.058 0.000 1.088 68 N CA -0.300 52.792 53.050 0.070 0.000 0.940 68 N CB 0.720 39.264 38.487 0.094 0.000 1.180 68 N HN 0.297 nan 8.380 nan 0.000 0.505 69 R N 3.357 123.845 120.500 -0.021 0.000 2.120 69 R HA -0.135 4.206 4.340 0.000 0.000 0.234 69 R C 0.637 176.817 176.300 -0.201 0.000 1.123 69 R CA 1.807 57.831 56.100 -0.126 0.000 0.975 69 R CB -0.470 29.684 30.300 -0.244 0.000 0.866 69 R HN 0.681 nan 8.270 nan 0.000 0.446 70 Y N 0.507 120.720 120.300 -0.146 0.000 2.242 70 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 70 Y C 2.070 177.942 175.900 -0.047 0.000 1.137 70 Y CA 1.822 59.745 58.100 -0.294 0.000 1.181 70 Y CB -0.057 38.106 38.460 -0.495 0.000 0.989 70 Y HN 0.225 nan 8.280 nan 0.000 0.527 71 E N -0.117 120.168 120.200 0.142 0.000 2.107 71 E HA -0.163 4.187 4.350 0.000 0.000 0.191 71 E C 2.175 178.831 176.600 0.093 0.000 0.982 71 E CA 0.695 57.172 56.400 0.128 0.000 0.809 71 E CB -0.276 29.499 29.700 0.125 0.000 0.756 71 E HN 0.430 nan 8.360 nan 0.000 0.459 72 L N 1.077 122.364 121.223 0.108 0.000 2.012 72 L HA -0.209 4.131 4.340 0.000 0.000 0.210 72 L C 2.318 179.223 176.870 0.060 0.000 1.073 72 L CA 1.206 56.107 54.840 0.101 0.000 0.748 72 L CB -0.134 42.003 42.059 0.131 0.000 0.891 72 L HN 0.200 nan 8.230 nan 0.000 0.431 73 L N -0.670 120.607 121.223 0.090 0.000 2.083 73 L HA -0.211 4.129 4.340 0.000 0.000 0.209 73 L C 2.706 179.659 176.870 0.137 0.000 1.083 73 L CA 0.971 55.889 54.840 0.131 0.000 0.752 73 L CB -0.606 41.597 42.059 0.239 0.000 0.899 73 L HN 0.301 nan 8.230 nan 0.000 0.433 74 E N 0.640 120.950 120.200 0.184 0.000 2.031 74 E HA -0.100 4.250 4.350 0.000 0.000 0.193 74 E C 1.208 177.825 176.600 0.030 0.000 0.994 74 E CA 0.758 57.234 56.400 0.128 0.000 0.800 74 E CB 0.037 29.831 29.700 0.157 0.000 0.752 74 E HN 0.416 nan 8.360 nan 0.000 0.447 78 I N 1.182 121.741 120.570 -0.018 0.000 2.142 78 I HA -0.221 3.949 4.170 0.000 0.000 0.240 78 I C 2.956 179.069 176.117 -0.006 0.000 1.078 78 I CA 1.531 62.825 61.300 -0.011 0.000 1.343 78 I CB -0.331 37.664 38.000 -0.009 0.000 1.046 78 I HN 0.430 nan 8.210 nan 0.000 0.405 79 A N 1.043 123.855 122.820 -0.014 0.000 1.883 79 A HA -0.198 4.122 4.320 0.000 0.000 0.217 79 A C 2.281 179.845 177.584 -0.033 0.000 1.186 79 A CA 1.593 53.624 52.037 -0.011 0.000 0.624 79 A CB -1.013 17.967 19.000 -0.034 0.000 0.822 79 A HN 0.421 nan 8.150 nan 0.000 0.444 80 L N 0.545 121.737 121.223 -0.051 0.000 2.275 80 L HA -0.143 4.197 4.340 0.000 0.000 0.215 80 L C 2.773 179.624 176.870 -0.032 0.000 1.119 80 L CA 1.367 56.171 54.840 -0.059 0.000 0.790 80 L CB -0.382 41.639 42.059 -0.063 0.000 0.919 80 L HN 0.646 nan 8.230 nan 0.000 0.443 81 S N -1.344 114.345 115.700 -0.018 0.000 2.470 81 S HA 0.038 4.509 4.470 0.000 0.000 0.225 81 S C 1.074 175.681 174.600 0.011 0.000 1.006 81 S CA -0.251 57.944 58.200 -0.008 0.000 0.934 81 S CB -0.026 63.168 63.200 -0.010 0.000 0.778 81 S HN 0.176 nan 8.310 nan 0.000 0.517 82 R N 3.367 123.883 120.500 0.027 0.000 2.491 82 R HA 0.374 4.714 4.340 0.000 0.000 0.283 82 R C -2.621 173.723 176.300 0.073 0.000 1.072 82 R CA -2.496 53.638 56.100 0.056 0.000 1.048 82 R CB -0.841 29.511 30.300 0.087 0.000 0.983 82 R HN 0.332 nan 8.270 nan 0.000 0.450 83 P HA 0.035 nan 4.420 nan 0.000 0.268 83 P C 0.564 177.952 177.300 0.146 0.000 1.205 83 P CA 0.405 63.552 63.100 0.079 0.000 0.771 83 P CB 0.772 32.504 31.700 0.054 0.000 0.858 84 G N 1.558 110.463 108.800 0.176 0.000 2.259 84 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 84 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 84 G C 0.034 175.220 174.900 0.477 0.000 1.001 84 G CA 0.048 45.361 45.100 0.356 0.000 0.627 84 G HN 0.737 nan 8.290 nan 0.000 0.501 85 V N -0.454 119.610 119.914 0.251 0.000 2.389 85 V HA 0.593 4.713 4.120 0.000 0.000 0.264 85 V C 0.886 176.971 176.094 -0.016 0.000 1.049 85 V CA 0.212 62.503 62.300 -0.015 0.000 0.932 85 V CB 1.219 32.915 31.823 -0.212 0.000 1.011 85 V HN 0.164 nan 8.190 nan 0.000 0.475 86 D N 4.131 124.542 120.400 0.018 0.000 2.234 86 D HA 0.231 4.871 4.640 0.000 0.000 0.205 86 D C 0.927 177.200 176.300 -0.045 0.000 0.962 86 D CA 1.686 55.706 54.000 0.034 0.000 0.855 86 D CB 0.909 41.781 40.800 0.120 0.000 0.951 86 D HN 0.896 nan 8.370 nan 0.000 0.500 87 G N -0.463 108.259 108.800 -0.129 0.000 2.427 87 G HA2 0.385 4.345 3.960 0.000 0.000 0.306 87 G HA3 0.385 4.345 3.960 0.000 0.000 0.306 87 G C -2.031 172.767 174.900 -0.170 0.000 1.280 87 G CA -0.267 44.758 45.100 -0.124 0.000 0.837 87 G HN 0.068 nan 8.290 nan 0.000 0.482 88 V N -0.510 119.328 119.914 -0.126 0.000 2.925 88 V HA 0.835 4.955 4.120 0.000 0.000 0.311 88 V C -1.591 174.450 176.094 -0.089 0.000 1.104 88 V CA -0.886 61.347 62.300 -0.112 0.000 0.954 88 V CB 1.851 33.627 31.823 -0.078 0.000 1.022 88 V HN 1.331 nan 8.190 nan 0.000 0.427 89 L N 5.953 127.129 121.223 -0.079 0.000 2.305 89 L HA 1.065 5.405 4.340 0.000 0.000 0.284 89 L C -0.096 176.770 176.870 -0.008 0.000 1.013 89 L CA 0.755 55.555 54.840 -0.067 0.000 0.819 89 L CB 1.036 43.029 42.059 -0.110 0.000 1.227 89 L HN 0.982 nan 8.230 nan 0.000 0.417 90 G N 1.614 110.440 108.800 0.043 0.000 2.649 90 G HA2 0.471 4.431 3.960 0.000 0.000 0.290 90 G HA3 0.471 4.431 3.960 0.000 0.000 0.290 90 G C -1.166 173.841 174.900 0.179 0.000 1.426 90 G CA -0.086 45.067 45.100 0.088 0.000 0.794 90 G HN 0.723 nan 8.290 nan 0.000 0.483 91 T N -0.711 113.920 114.554 0.129 0.000 2.849 91 T HA 0.449 4.799 4.350 0.000 0.000 0.284 91 T C -1.194 173.546 174.700 0.068 0.000 1.004 91 T CA -1.146 61.014 62.100 0.099 0.000 1.021 91 T CB 1.410 70.285 68.868 0.011 0.000 1.013 91 T HN 0.089 nan 8.240 nan 0.000 0.527 92 P HA -0.129 nan 4.420 nan 0.000 0.216 92 P C 1.231 178.496 177.300 -0.058 0.000 1.150 92 P CA 1.292 64.176 63.100 -0.359 0.000 0.843 92 P CB -0.025 31.268 31.700 -0.678 0.000 0.787 93 D N -0.938 119.430 120.400 -0.053 0.000 2.178 93 D HA -0.137 4.503 4.640 0.000 0.000 0.202 93 D C 1.767 178.080 176.300 0.021 0.000 0.974 93 D CA 1.109 55.101 54.000 -0.013 0.000 0.841 93 D CB -0.779 40.004 40.800 -0.027 0.000 0.953 93 D HN 0.111 nan 8.370 nan 0.000 0.478 94 I N 1.123 121.718 120.570 0.041 0.000 2.162 94 I HA -0.178 3.993 4.170 0.000 0.000 0.238 94 I C 2.640 178.800 176.117 0.072 0.000 1.076 94 I CA 0.470 61.802 61.300 0.052 0.000 1.353 94 I CB -0.715 37.323 38.000 0.064 0.000 1.063 94 I HN -0.010 nan 8.210 nan 0.000 0.408 95 I N 1.157 121.808 120.570 0.135 0.000 2.208 95 I HA -0.284 3.886 4.170 0.000 0.000 0.245 95 I C 2.268 178.449 176.117 0.108 0.000 1.097 95 I CA 1.526 62.917 61.300 0.151 0.000 1.363 95 I CB -1.404 36.811 38.000 0.358 0.000 1.051 95 I HN 0.241 nan 8.210 nan 0.000 0.413 96 D N 1.060 121.572 120.400 0.188 0.000 2.123 96 D HA -0.190 4.450 4.640 0.000 0.000 0.196 96 D C 1.795 178.129 176.300 0.058 0.000 0.992 96 D CA 1.311 55.414 54.000 0.171 0.000 0.833 96 D CB -0.210 40.682 40.800 0.154 0.000 0.954 96 D HN 0.342 nan 8.370 nan 0.000 0.455 97 D N 0.361 120.786 120.400 0.042 0.000 2.097 97 D HA -0.098 4.542 4.640 0.000 0.000 0.195 97 D C 2.467 178.766 176.300 -0.001 0.000 0.989 97 D CA 0.442 54.461 54.000 0.031 0.000 0.827 97 D CB -0.327 40.496 40.800 0.039 0.000 0.966 97 D HN 0.245 nan 8.370 nan 0.000 0.456 98 L N 0.903 122.110 121.223 -0.027 0.000 2.012 98 L HA -0.190 4.150 4.340 0.000 0.000 0.210 98 L C 2.694 179.487 176.870 -0.128 0.000 1.073 98 L CA 1.285 56.084 54.840 -0.068 0.000 0.748 98 L CB -0.667 41.346 42.059 -0.077 0.000 0.891 98 L HN -0.031 nan 8.230 nan 0.000 0.431 99 A N 0.390 123.083 122.820 -0.212 0.000 1.873 99 A HA -0.252 4.068 4.320 0.000 0.000 0.218 99 A C 2.530 180.026 177.584 -0.146 0.000 1.193 99 A CA 2.230 54.073 52.037 -0.322 0.000 0.629 99 A CB -0.903 17.727 19.000 -0.615 0.000 0.826 99 A HN 0.432 nan 8.150 nan 0.000 0.447 100 A N -1.452 121.330 122.820 -0.063 0.000 2.019 100 A HA 0.056 4.376 4.320 0.000 0.000 0.219 100 A C 1.851 179.418 177.584 -0.028 0.000 1.164 100 A CA 1.547 53.575 52.037 -0.015 0.000 0.644 100 A CB -0.379 18.636 19.000 0.024 0.000 0.805 100 A HN 0.403 nan 8.150 nan 0.000 0.449 101 L N -0.981 120.215 121.223 -0.045 0.000 2.552 101 L HA 0.184 4.524 4.340 0.000 0.000 0.227 101 L C 1.697 178.522 176.870 -0.075 0.000 1.146 101 L CA 1.075 55.876 54.840 -0.065 0.000 0.858 101 L CB -1.001 41.012 42.059 -0.077 0.000 0.969 101 L HN 0.661 nan 8.230 nan 0.000 0.451 102 G N -0.375 108.378 108.800 -0.079 0.000 2.198 102 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 102 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 102 G C 0.701 175.551 174.900 -0.083 0.000 1.042 102 G CA 0.501 45.554 45.100 -0.078 0.000 0.791 102 G HN 0.387 nan 8.290 nan 0.000 0.502 103 L N -1.108 120.057 121.223 -0.096 0.000 2.818 103 L HA 0.368 4.708 4.340 0.000 0.000 0.243 103 L C 1.386 178.198 176.870 -0.097 0.000 1.185 103 L CA -0.289 54.500 54.840 -0.086 0.000 0.988 103 L CB 0.255 42.267 42.059 -0.079 0.000 1.292 103 L HN 0.154 nan 8.230 nan 0.000 0.519 104 L N -0.695 120.454 121.223 -0.124 0.000 2.910 104 L HA 0.266 4.606 4.340 0.000 0.000 0.252 104 L C 0.204 177.015 176.870 -0.098 0.000 1.195 104 L CA 0.229 54.987 54.840 -0.136 0.000 1.003 104 L CB -0.178 41.739 42.059 -0.235 0.000 1.328 104 L HN 0.040 nan 8.230 nan 0.000 0.540 105 D N 1.047 121.403 120.400 -0.073 0.000 2.390 105 D HA 0.084 4.724 4.640 0.000 0.000 0.249 105 D C 0.280 176.560 176.300 -0.034 0.000 1.144 105 D CA 0.276 54.248 54.000 -0.046 0.000 0.880 105 D CB 0.949 41.727 40.800 -0.037 0.000 1.182 105 D HN 0.075 nan 8.370 nan 0.000 0.451 106 D N 0.889 121.276 120.400 -0.022 0.000 2.945 106 D HA -0.160 4.480 4.640 0.000 0.000 0.225 106 D C -0.121 176.170 176.300 -0.015 0.000 1.158 106 D CA 1.023 55.015 54.000 -0.013 0.000 0.805 106 D CB -0.315 40.478 40.800 -0.012 0.000 1.098 106 D HN 0.348 nan 8.370 nan 0.000 0.426 107 K N 0.095 120.481 120.400 -0.024 0.000 2.267 107 K HA 0.501 4.821 4.320 0.000 0.000 0.246 107 K C 0.354 176.943 176.600 -0.019 0.000 0.954 107 K CA -0.885 55.384 56.287 -0.030 0.000 0.824 107 K CB 1.970 34.437 32.500 -0.055 0.000 1.167 107 K HN -0.072 nan 8.250 nan 0.000 0.431 108 I N 2.535 123.095 120.570 -0.017 0.000 2.342 108 I HA 0.172 4.342 4.170 0.000 0.000 0.291 108 I C 0.016 176.122 176.117 -0.017 0.000 1.010 108 I CA -0.687 60.613 61.300 0.001 0.000 1.308 108 I CB 1.099 39.108 38.000 0.015 0.000 1.400 108 I HN 0.107 nan 8.210 nan 0.000 0.488 109 V N 7.778 127.697 119.914 0.008 0.000 2.370 109 V HA 0.370 4.490 4.120 0.000 0.000 0.283 109 V C 0.088 176.178 176.094 -0.007 0.000 1.023 109 V CA -0.631 61.671 62.300 0.003 0.000 0.857 109 V CB 2.000 33.857 31.823 0.057 0.000 0.985 109 V HN 0.416 nan 8.190 nan 0.000 0.443 110 V N 4.139 124.023 119.914 -0.050 0.000 2.409 110 V HA 0.718 4.838 4.120 0.000 0.000 0.291 110 V C 0.657 176.694 176.094 -0.095 0.000 1.020 110 V CA -0.423 61.832 62.300 -0.076 0.000 0.848 110 V CB 1.703 33.413 31.823 -0.188 0.000 0.990 110 V HN 0.913 nan 8.190 nan 0.000 0.430 111 G N 2.284 110.977 108.800 -0.179 0.000 2.356 111 G HA2 0.512 4.472 3.960 0.000 0.000 0.322 111 G HA3 0.512 4.472 3.960 0.000 0.000 0.322 111 G C -0.155 174.776 174.900 0.052 0.000 1.125 111 G CA -0.203 44.785 45.100 -0.187 0.000 0.885 111 G HN 0.659 nan 8.290 nan 0.000 0.467 115 R N 1.206 121.623 120.500 -0.138 0.000 2.538 115 R HA 0.361 4.701 4.340 0.000 0.000 0.372 115 R C 1.560 177.854 176.300 -0.010 0.000 0.950 115 R CA 0.409 56.471 56.100 -0.064 0.000 1.168 115 R CB 0.076 30.352 30.300 -0.040 0.000 1.542 115 R HN 0.826 nan 8.270 nan 0.000 0.536 116 G N 0.119 108.918 108.800 -0.002 0.000 2.442 116 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 116 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 116 G C 0.895 175.905 174.900 0.183 0.000 1.141 116 G CA 0.821 45.973 45.100 0.086 0.000 0.763 116 G HN 0.339 nan 8.290 nan 0.000 0.554 117 G N 0.753 109.618 108.800 0.109 0.000 2.924 117 G HA2 0.410 4.370 3.960 0.000 0.000 0.273 117 G HA3 0.410 4.370 3.960 0.000 0.000 0.273 117 G C 0.250 175.155 174.900 0.009 0.000 0.734 117 G CA -0.600 44.557 45.100 0.096 0.000 2.065 117 G HN 0.354 nan 8.290 nan 0.000 0.580 118 L N 0.663 121.899 121.223 0.021 0.000 2.514 118 L HA 0.105 4.445 4.340 0.000 0.000 0.280 118 L C 1.509 178.307 176.870 -0.120 0.000 1.223 118 L CA -0.301 54.514 54.840 -0.042 0.000 0.864 118 L CB 0.497 42.552 42.059 -0.007 0.000 1.118 118 L HN 0.399 nan 8.230 nan 0.000 0.494 119 R N 1.986 122.438 120.500 -0.081 0.000 2.484 119 R HA 0.125 4.466 4.340 0.000 0.000 0.293 119 R C 0.977 177.220 176.300 -0.095 0.000 1.023 119 R CA 0.968 57.016 56.100 -0.087 0.000 1.037 119 R CB 0.147 30.412 30.300 -0.059 0.000 0.951 119 R HN 0.914 nan 8.270 nan 0.000 0.418 120 G N 2.058 110.805 108.800 -0.089 0.000 2.179 120 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 120 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 120 G C 0.024 174.863 174.900 -0.102 0.000 0.977 120 G CA 0.143 45.208 45.100 -0.059 0.000 0.641 120 G HN 0.913 nan 8.290 nan 0.000 0.533 121 A N 0.435 123.110 122.820 -0.241 0.000 2.340 121 A HA 0.758 5.079 4.320 0.000 0.000 0.268 121 A C 1.683 179.092 177.584 -0.292 0.000 1.100 121 A CA 1.087 52.810 52.037 -0.524 0.000 0.803 121 A CB 0.647 18.834 19.000 -1.354 0.000 1.043 121 A HN 1.586 nan 8.150 nan 0.000 0.488 122 S N 0.679 116.238 115.700 -0.235 0.000 2.474 122 S HA -0.116 4.354 4.470 0.000 0.000 0.235 122 S C 0.719 175.381 174.600 0.105 0.000 0.997 122 S CA 1.459 59.635 58.200 -0.040 0.000 0.949 122 S CB -0.590 62.600 63.200 -0.016 0.000 0.766 122 S HN 1.177 nan 8.310 nan 0.000 0.517 123 F N 2.046 122.085 119.950 0.148 0.000 2.684 123 F HA 0.520 5.047 4.527 0.000 0.000 0.298 123 F C 0.335 176.221 175.800 0.143 0.000 1.120 123 F CA -1.624 56.460 58.000 0.140 0.000 1.332 123 F CB -0.849 38.198 39.000 0.078 0.000 0.986 123 F HN 0.264 nan 8.300 nan 0.000 0.524 127 D N 1.794 122.262 120.400 0.113 0.000 2.541 127 D HA 0.099 4.739 4.640 0.000 0.000 0.231 127 D C 0.301 176.626 176.300 0.042 0.000 1.163 127 D CA 0.051 54.088 54.000 0.062 0.000 1.077 127 D CB 0.103 40.907 40.800 0.008 0.000 1.110 127 D HN 0.334 nan 8.370 nan 0.000 0.499 128 R N 1.161 121.707 120.500 0.078 0.000 2.694 128 R HA 0.069 4.410 4.340 0.000 0.000 0.268 128 R C 0.009 176.335 176.300 0.044 0.000 1.061 128 R CA -0.132 56.040 56.100 0.119 0.000 1.133 128 R CB 0.504 30.860 30.300 0.093 0.000 1.020 128 R HN 0.311 nan 8.270 nan 0.000 0.475 129 Y N 1.037 121.357 120.300 0.033 0.000 2.585 129 Y HA 0.014 4.565 4.550 0.000 0.000 0.354 129 Y C 1.323 177.240 175.900 0.028 0.000 1.024 129 Y CA 0.107 58.229 58.100 0.037 0.000 1.321 129 Y CB 0.628 39.113 38.460 0.042 0.000 1.151 129 Y HN 0.683 nan 8.280 nan 0.000 0.525 130 T N -2.003 112.575 114.554 0.040 0.000 3.044 130 T HA 0.342 4.692 4.350 0.000 0.000 0.260 130 T C 1.044 175.747 174.700 0.004 0.000 1.019 130 T CA 0.278 62.394 62.100 0.027 0.000 0.921 130 T CB 0.334 69.205 68.868 0.005 0.000 1.053 130 T HN 0.634 nan 8.240 nan 0.000 0.533 131 G N 0.220 109.026 108.800 0.010 0.000 3.434 131 G HA2 0.509 4.469 3.960 0.000 0.000 0.197 131 G HA3 0.509 4.469 3.960 0.000 0.000 0.197 131 G C -0.957 173.947 174.900 0.008 0.000 1.559 131 G CA -0.907 44.176 45.100 -0.027 0.000 0.852 131 G HN 0.266 nan 8.290 nan 0.000 0.682 132 Y N 1.911 122.234 120.300 0.037 0.000 2.578 132 Y HA 0.265 4.816 4.550 0.000 0.000 0.339 132 Y C 0.715 176.660 175.900 0.074 0.000 1.231 132 Y CA 0.199 58.324 58.100 0.042 0.000 1.461 132 Y CB 0.662 39.145 38.460 0.038 0.000 1.323 132 Y HN 0.580 nan 8.280 nan 0.000 0.590 133 N N -1.327 117.528 118.700 0.259 0.000 2.380 133 N HA 0.295 5.035 4.740 0.000 0.000 0.290 133 N C -0.053 175.528 175.510 0.117 0.000 1.236 133 N CA -0.837 52.313 53.050 0.168 0.000 0.780 133 N CB 0.764 39.317 38.487 0.110 0.000 1.438 133 N HN 0.259 nan 8.380 nan 0.000 0.491 134 V N 0.039 119.991 119.914 0.064 0.000 2.324 134 V HA -0.277 3.843 4.120 0.000 0.000 0.250 134 V C 2.435 178.529 176.094 0.000 0.000 1.060 134 V CA 2.524 64.832 62.300 0.015 0.000 1.042 134 V CB -0.941 30.875 31.823 -0.012 0.000 0.650 134 V HN 0.884 nan 8.190 nan 0.000 0.450 135 S N 0.444 116.148 115.700 0.007 0.000 2.359 135 S HA -0.168 4.303 4.470 0.000 0.000 0.223 135 S C 1.517 176.116 174.600 -0.002 0.000 1.039 135 S CA 1.654 59.851 58.200 -0.005 0.000 1.042 135 S CB -0.473 62.726 63.200 -0.001 0.000 0.915 135 S HN 0.846 nan 8.310 nan 0.000 0.439 139 D N 0.811 121.167 120.400 -0.073 0.000 2.117 139 D HA -0.212 4.428 4.640 0.000 0.000 0.197 139 D C 1.948 178.174 176.300 -0.122 0.000 0.987 139 D CA 1.964 55.917 54.000 -0.078 0.000 0.829 139 D CB 0.160 40.921 40.800 -0.065 0.000 0.961 139 D HN 0.256 nan 8.370 nan 0.000 0.460 140 R N -0.948 119.433 120.500 -0.199 0.000 2.153 140 R HA 0.217 4.557 4.340 0.000 0.000 0.218 140 R C 1.386 177.509 176.300 -0.296 0.000 1.072 140 R CA 1.149 57.005 56.100 -0.406 0.000 0.990 140 R CB 0.069 29.952 30.300 -0.696 0.000 0.889 140 R HN 0.276 nan 8.270 nan 0.000 0.452 141 G N -0.159 108.554 108.800 -0.146 0.000 2.131 141 G HA2 -0.229 3.731 3.960 0.000 0.000 0.201 141 G HA3 -0.229 3.731 3.960 0.000 0.000 0.201 141 G C 0.034 174.952 174.900 0.030 0.000 1.000 141 G CA 0.076 45.162 45.100 -0.024 0.000 0.680 141 G HN 0.464 nan 8.290 nan 0.000 0.514 142 V N -1.753 118.137 119.914 -0.040 0.000 2.843 142 V HA 0.577 4.697 4.120 0.000 0.000 0.305 142 V C 1.060 177.134 176.094 -0.032 0.000 1.065 142 V CA 1.090 63.382 62.300 -0.014 0.000 1.116 142 V CB 1.103 32.807 31.823 -0.197 0.000 0.968 142 V HN 0.182 nan 8.190 nan 0.000 0.487 143 D N 2.064 122.466 120.400 0.003 0.000 2.346 143 D HA 0.251 4.891 4.640 0.000 0.000 0.206 143 D C -0.322 175.961 176.300 -0.028 0.000 1.001 143 D CA 0.804 54.797 54.000 -0.010 0.000 0.871 143 D CB 0.168 40.982 40.800 0.025 0.000 0.943 143 D HN 0.494 nan 8.370 nan 0.000 0.518 144 F N 0.105 119.966 119.950 -0.148 0.000 2.619 144 F HA 0.620 5.147 4.527 0.000 0.000 0.308 144 F C -1.298 174.404 175.800 -0.163 0.000 1.097 144 F CA -1.601 56.294 58.000 -0.175 0.000 0.953 144 F CB 1.619 40.480 39.000 -0.231 0.000 1.287 144 F HN -0.199 nan 8.300 nan 0.000 0.446 145 A N 3.340 126.332 122.820 0.285 0.000 2.340 145 A HA 0.832 5.152 4.320 0.000 0.000 0.331 145 A C -1.362 176.322 177.584 0.166 0.000 1.140 145 A CA -0.659 51.460 52.037 0.137 0.000 0.801 145 A CB 1.573 20.630 19.000 0.095 0.000 1.234 145 A HN 0.689 nan 8.150 nan 0.000 0.469 146 K N 0.128 120.575 120.400 0.078 0.000 2.464 146 K HA 0.779 5.099 4.320 0.000 0.000 0.253 146 K C -1.107 175.524 176.600 0.051 0.000 0.933 146 K CA -0.053 56.257 56.287 0.038 0.000 0.801 146 K CB 1.864 34.329 32.500 -0.058 0.000 1.271 146 K HN 0.469 nan 8.250 nan 0.000 0.430 147 T N 2.983 117.568 114.554 0.052 0.000 2.909 147 T HA 0.401 4.751 4.350 0.000 0.000 0.299 147 T C -1.425 173.282 174.700 0.011 0.000 1.073 147 T CA -0.829 61.294 62.100 0.040 0.000 0.999 147 T CB 0.990 69.948 68.868 0.150 0.000 1.098 147 T HN 0.577 nan 8.240 nan 0.000 0.477 148 L N 3.146 124.355 121.223 -0.024 0.000 2.280 148 L HA 0.641 4.981 4.340 0.000 0.000 0.287 148 L C -1.122 175.769 176.870 0.036 0.000 1.023 148 L CA -0.685 54.161 54.840 0.010 0.000 0.819 148 L CB 0.927 42.979 42.059 -0.011 0.000 1.212 148 L HN 0.449 nan 8.230 nan 0.000 0.420 149 V N 5.701 125.655 119.914 0.068 0.000 2.266 149 V HA 0.382 4.502 4.120 0.000 0.000 0.266 149 V C 0.178 176.330 176.094 0.097 0.000 1.036 149 V CA -0.605 61.741 62.300 0.077 0.000 0.828 149 V CB 0.818 32.682 31.823 0.069 0.000 1.081 149 V HN 0.717 nan 8.190 nan 0.000 0.449 150 R N 3.483 124.040 120.500 0.095 0.000 2.265 150 R HA 0.599 4.939 4.340 0.000 0.000 0.314 150 R C -0.638 175.695 176.300 0.054 0.000 1.053 150 R CA -0.264 55.894 56.100 0.097 0.000 0.931 150 R CB 1.404 31.719 30.300 0.026 0.000 1.024 150 R HN 0.555 nan 8.270 nan 0.000 0.457 151 I N 2.819 123.424 120.570 0.059 0.000 2.330 151 I HA 0.156 4.326 4.170 0.000 0.000 0.286 151 I C -0.215 175.914 176.117 0.020 0.000 1.025 151 I CA -0.255 61.070 61.300 0.041 0.000 1.197 151 I CB 1.182 39.210 38.000 0.047 0.000 1.358 151 I HN 0.553 nan 8.210 nan 0.000 0.467 152 N N 6.231 124.938 118.700 0.011 0.000 2.546 152 N HA 0.324 5.064 4.740 0.000 0.000 0.238 152 N C 1.019 176.559 175.510 0.051 0.000 0.984 152 N CA -0.485 52.567 53.050 0.003 0.000 0.935 152 N CB 0.924 39.383 38.487 -0.046 0.000 1.122 152 N HN 0.611 nan 8.380 nan 0.000 0.510 153 L N 1.801 123.053 121.223 0.048 0.000 2.189 153 L HA -0.162 4.178 4.340 0.000 0.000 0.214 153 L C 1.971 178.886 176.870 0.075 0.000 1.097 153 L CA 1.009 55.883 54.840 0.056 0.000 0.764 153 L CB -0.375 41.712 42.059 0.046 0.000 0.900 153 L HN 0.608 nan 8.230 nan 0.000 0.436 154 S N -3.171 112.592 115.700 0.105 0.000 2.557 154 S HA 0.055 4.525 4.470 0.000 0.000 0.223 154 S C 0.388 175.085 174.600 0.162 0.000 0.969 154 S CA -0.525 57.750 58.200 0.124 0.000 0.927 154 S CB 0.036 63.322 63.200 0.142 0.000 0.806 154 S HN 0.233 nan 8.310 nan 0.000 0.489 155 D N 1.202 121.711 120.400 0.181 0.000 2.440 155 D HA 0.579 5.219 4.640 0.000 0.000 0.239 155 D C 0.958 177.344 176.300 0.143 0.000 1.084 155 D CA -0.216 53.914 54.000 0.217 0.000 0.843 155 D CB 1.784 42.804 40.800 0.367 0.000 1.097 155 D HN 0.123 nan 8.370 nan 0.000 0.531 156 A N 3.076 125.963 122.820 0.112 0.000 2.084 156 A HA -0.102 4.218 4.320 0.000 0.000 0.221 156 A C 1.968 179.606 177.584 0.089 0.000 1.161 156 A CA 1.830 53.917 52.037 0.083 0.000 0.653 156 A CB -0.500 18.539 19.000 0.064 0.000 0.802 156 A HN 0.635 nan 8.150 nan 0.000 0.457 157 G N -1.313 107.559 108.800 0.120 0.000 2.470 157 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 157 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 157 G C 1.438 176.398 174.900 0.101 0.000 1.121 157 G CA 1.499 46.672 45.100 0.122 0.000 0.766 157 G HN 0.446 nan 8.290 nan 0.000 0.553 158 T N 1.501 116.110 114.554 0.092 0.000 2.788 158 T HA 0.029 4.379 4.350 0.000 0.000 0.268 158 T C 2.822 177.557 174.700 0.057 0.000 1.044 158 T CA 1.302 63.444 62.100 0.071 0.000 1.139 158 T CB -0.307 68.598 68.868 0.062 0.000 0.867 158 T HN 0.395 nan 8.240 nan 0.000 0.454 159 A N 2.683 125.534 122.820 0.052 0.000 1.849 159 A HA -0.103 4.217 4.320 0.000 0.000 0.217 159 A C 0.471 178.068 177.584 0.022 0.000 1.202 159 A CA 1.703 53.761 52.037 0.034 0.000 0.629 159 A CB -1.706 17.314 19.000 0.033 0.000 0.834 159 A HN 0.424 nan 8.150 nan 0.000 0.447 160 P HA -0.099 nan 4.420 nan 0.000 0.222 160 P C 1.169 178.484 177.300 0.025 0.000 1.147 160 P CA 1.713 64.822 63.100 0.015 0.000 0.790 160 P CB -0.385 31.334 31.700 0.032 0.000 0.780 161 T N 0.414 115.005 114.554 0.062 0.000 2.857 161 T HA -0.002 4.348 4.350 0.000 0.000 0.266 161 T C 1.964 176.711 174.700 0.078 0.000 1.048 161 T CA 0.826 62.989 62.100 0.105 0.000 1.139 161 T CB -0.635 68.297 68.868 0.106 0.000 0.874 161 T HN 0.070 nan 8.240 nan 0.000 0.455 162 L N 0.726 121.972 121.223 0.037 0.000 2.017 162 L HA -0.083 4.257 4.340 0.000 0.000 0.208 162 L C 2.791 179.636 176.870 -0.042 0.000 1.073 162 L CA 1.504 56.354 54.840 0.017 0.000 0.745 162 L CB -0.466 41.602 42.059 0.015 0.000 0.894 162 L HN 0.319 nan 8.230 nan 0.000 0.432 163 E N 0.327 120.469 120.200 -0.097 0.000 2.072 163 E HA -0.220 4.130 4.350 0.000 0.000 0.191 163 E C 2.200 178.516 176.600 -0.474 0.000 0.985 163 E CA 1.136 57.382 56.400 -0.255 0.000 0.801 163 E CB 0.016 29.573 29.700 -0.237 0.000 0.750 163 E HN 0.437 nan 8.360 nan 0.000 0.452 164 A N 0.068 122.706 122.820 -0.304 0.000 1.969 164 A HA -0.126 4.195 4.320 0.000 0.000 0.218 164 A C 2.335 179.684 177.584 -0.390 0.000 1.169 164 A CA 1.782 53.597 52.037 -0.370 0.000 0.635 164 A CB -0.734 18.165 19.000 -0.169 0.000 0.810 164 A HN 0.309 nan 8.150 nan 0.000 0.445 165 T N 0.183 114.674 114.554 -0.106 0.000 2.777 165 T HA 0.027 4.377 4.350 0.000 0.000 0.266 165 T C 2.234 176.927 174.700 -0.012 0.000 1.040 165 T CA 1.372 63.492 62.100 0.034 0.000 1.141 165 T CB -0.375 68.577 68.868 0.141 0.000 0.868 165 T HN 0.579 nan 8.240 nan 0.000 0.444 166 A N 1.396 124.193 122.820 -0.039 0.000 1.902 166 A HA -0.189 4.131 4.320 0.000 0.000 0.217 166 A C 2.047 179.698 177.584 0.111 0.000 1.181 166 A CA 1.645 53.699 52.037 0.029 0.000 0.623 166 A CB -0.809 18.203 19.000 0.021 0.000 0.818 166 A HN 0.480 nan 8.150 nan 0.000 0.443 167 H N -0.154 118.861 119.070 -0.090 0.000 2.389 167 H HA 0.064 4.620 4.556 0.000 0.000 0.299 167 H C 2.480 177.734 175.328 -0.122 0.000 1.081 167 H CA 1.003 56.985 56.048 -0.109 0.000 1.345 167 H CB -0.775 28.901 29.762 -0.143 0.000 1.393 167 H HN 0.500 nan 8.280 nan 0.000 0.520 168 A N 0.456 123.244 122.820 -0.053 0.000 1.902 168 A HA -0.130 4.191 4.320 0.000 0.000 0.217 168 A C 2.734 180.333 177.584 0.025 0.000 1.181 168 A CA 1.798 53.803 52.037 -0.052 0.000 0.623 168 A CB -0.857 18.110 19.000 -0.055 0.000 0.818 168 A HN 0.247 nan 8.150 nan 0.000 0.443 169 V N 0.776 120.719 119.914 0.049 0.000 2.427 169 V HA -0.295 3.825 4.120 0.000 0.000 0.248 169 V C 2.158 178.276 176.094 0.040 0.000 1.051 169 V CA 2.126 64.465 62.300 0.065 0.000 1.048 169 V CB -1.226 30.646 31.823 0.081 0.000 0.666 169 V HN 0.637 nan 8.190 nan 0.000 0.456 170 N N 0.009 118.728 118.700 0.033 0.000 2.036 170 N HA -0.243 4.497 4.740 0.000 0.000 0.195 170 N C 1.867 177.363 175.510 -0.023 0.000 1.037 170 N CA 1.767 54.821 53.050 0.005 0.000 0.855 170 N CB -0.169 38.310 38.487 -0.014 0.000 1.033 170 N HN 0.598 nan 8.380 nan 0.000 0.423 171 E N 0.683 120.865 120.200 -0.030 0.000 2.077 171 E HA -0.149 4.201 4.350 0.000 0.000 0.193 171 E C 2.153 178.718 176.600 -0.059 0.000 0.989 171 E CA 0.928 57.301 56.400 -0.046 0.000 0.800 171 E CB -0.098 29.579 29.700 -0.038 0.000 0.746 171 E HN 0.383 nan 8.360 nan 0.000 0.452 172 A N 1.629 124.425 122.820 -0.039 0.000 1.877 172 A HA -0.136 4.184 4.320 0.000 0.000 0.216 172 A C 2.410 179.901 177.584 -0.154 0.000 1.186 172 A CA 1.790 53.787 52.037 -0.067 0.000 0.620 172 A CB -0.690 18.309 19.000 -0.002 0.000 0.822 172 A HN 0.294 nan 8.150 nan 0.000 0.443 173 A N -0.119 122.642 122.820 -0.098 0.000 1.877 173 A HA 0.152 4.472 4.320 0.000 0.000 0.216 173 A C 2.510 179.954 177.584 -0.234 0.000 1.186 173 A CA 2.160 54.109 52.037 -0.147 0.000 0.620 173 A CB -1.112 17.909 19.000 0.034 0.000 0.822 173 A HN 1.152 nan 8.150 nan 0.000 0.443 174 A N -0.572 122.168 122.820 -0.133 0.000 2.024 174 A HA 0.196 4.516 4.320 0.000 0.000 0.220 174 A C 2.163 179.653 177.584 -0.157 0.000 1.164 174 A CA 1.902 53.869 52.037 -0.116 0.000 0.643 174 A CB -0.630 18.324 19.000 -0.076 0.000 0.806 174 A HN 1.135 nan 8.150 nan 0.000 0.451 175 A N -2.037 120.666 122.820 -0.196 0.000 2.308 175 A HA 0.338 4.658 4.320 0.000 0.000 0.217 175 A C 0.843 178.249 177.584 -0.296 0.000 1.216 175 A CA 0.614 52.536 52.037 -0.191 0.000 0.864 175 A CB -0.304 18.610 19.000 -0.143 0.000 0.902 175 A HN 0.525 nan 8.150 nan 0.000 0.499 176 Q N -1.913 117.563 119.800 -0.539 0.000 2.475 176 Q HA -0.206 4.134 4.340 0.000 0.000 0.280 176 Q C -0.558 175.036 176.000 -0.677 0.000 1.234 176 Q CA 0.644 55.853 55.803 -0.990 0.000 0.873 176 Q CB -1.711 26.758 28.738 -0.449 0.000 1.256 176 Q HN 0.553 nan 8.270 nan 0.000 0.475 177 L N 0.285 121.209 121.223 -0.498 0.000 2.280 177 L HA 0.497 4.837 4.340 0.000 0.000 0.287 177 L C -2.395 174.376 176.870 -0.165 0.000 1.023 177 L CA -1.849 52.841 54.840 -0.250 0.000 0.819 177 L CB 1.120 43.076 42.059 -0.172 0.000 1.212 177 L HN -0.237 nan 8.230 nan 0.000 0.420 178 P HA 0.148 nan 4.420 nan 0.000 0.264 178 P C -0.636 176.526 177.300 -0.230 0.000 1.183 178 P CA 0.468 63.380 63.100 -0.313 0.000 0.763 178 P CB 0.629 31.614 31.700 -1.191 0.000 0.807 182 E N 5.528 125.715 120.200 -0.021 0.000 2.070 182 E HA 0.382 4.732 4.350 0.000 0.000 0.261 182 E C -2.492 174.026 176.600 -0.136 0.000 0.926 182 E CA -1.610 54.727 56.400 -0.104 0.000 0.760 182 E CB 1.383 31.052 29.700 -0.052 0.000 1.133 182 E HN 0.208 nan 8.360 nan 0.000 0.420 183 P HA 0.400 nan 4.420 nan 0.000 0.282 183 P C -0.917 176.150 177.300 -0.387 0.000 1.259 183 P CA -0.359 62.635 63.100 -0.178 0.000 0.826 183 P CB 1.206 32.837 31.700 -0.115 0.000 1.064 187 N N -0.535 118.059 118.700 -0.177 0.000 2.357 187 N HA 0.573 5.313 4.740 0.000 0.000 0.284 187 N C -1.887 173.516 175.510 -0.179 0.000 1.236 187 N CA -0.671 52.307 53.050 -0.119 0.000 0.774 187 N CB 0.986 39.461 38.487 -0.020 0.000 1.534 187 N HN 0.595 nan 8.380 nan 0.000 0.478 188 W N 0.997 122.288 121.300 -0.014 0.000 2.335 188 W HA 0.540 5.200 4.660 0.000 0.000 0.306 188 W C -0.720 175.788 176.519 -0.018 0.000 1.216 188 W CA -0.467 56.866 57.345 -0.020 0.000 1.237 188 W CB 0.848 30.299 29.460 -0.015 0.000 1.243 188 W HN 0.011 nan 8.180 nan 0.000 0.493 189 V N 5.599 125.638 119.914 0.208 0.000 2.447 189 V HA 0.191 4.311 4.120 0.000 0.000 0.292 189 V C -0.287 175.874 176.094 0.113 0.000 1.021 189 V CA -1.307 61.065 62.300 0.119 0.000 0.850 189 V CB 1.220 33.072 31.823 0.049 0.000 1.005 189 V HN 0.726 nan 8.190 nan 0.000 0.426 190 N N 3.728 122.486 118.700 0.096 0.000 2.758 190 N HA -0.197 4.543 4.740 0.000 0.000 0.248 190 N C 1.155 176.718 175.510 0.089 0.000 1.076 190 N CA 1.382 54.472 53.050 0.066 0.000 0.696 190 N CB -1.119 37.394 38.487 0.043 0.000 0.979 190 N HN 1.612 nan 8.380 nan 0.000 0.550 191 G N -1.245 107.634 108.800 0.132 0.000 2.168 191 G HA2 -0.361 3.599 3.960 0.000 0.000 0.263 191 G HA3 -0.361 3.599 3.960 0.000 0.000 0.263 191 G C -0.018 175.081 174.900 0.331 0.000 0.977 191 G CA 1.169 46.354 45.100 0.143 0.000 0.659 191 G HN 0.595 nan 8.290 nan 0.000 0.533 192 K N -0.673 119.931 120.400 0.340 0.000 2.385 192 K HA 0.645 4.965 4.320 0.000 0.000 0.248 192 K C -0.351 176.259 176.600 0.016 0.000 0.955 192 K CA -1.044 55.370 56.287 0.211 0.000 0.816 192 K CB 2.925 35.463 32.500 0.063 0.000 1.250 192 K HN -0.000 nan 8.250 nan 0.000 0.434 193 V N 2.626 122.365 119.914 -0.291 0.000 2.432 193 V HA 0.191 4.311 4.120 0.000 0.000 0.271 193 V C -0.237 175.672 176.094 -0.308 0.000 1.046 193 V CA -0.595 61.382 62.300 -0.538 0.000 0.945 193 V CB 0.946 32.351 31.823 -0.697 0.000 0.992 193 V HN 0.553 nan 8.190 nan 0.000 0.471 194 V N 2.780 122.538 119.914 -0.261 0.000 2.487 194 V HA 0.644 4.764 4.120 0.000 0.000 0.298 194 V C -0.238 175.728 176.094 -0.213 0.000 1.028 194 V CA -1.051 61.131 62.300 -0.197 0.000 0.860 194 V CB 1.785 33.540 31.823 -0.114 0.000 0.991 194 V HN 0.699 nan 8.190 nan 0.000 0.427 195 N N 3.065 121.603 118.700 -0.270 0.000 2.520 195 N HA 0.183 4.923 4.740 0.000 0.000 0.273 195 N C -0.474 174.966 175.510 -0.117 0.000 1.155 195 N CA -0.016 52.865 53.050 -0.283 0.000 0.967 195 N CB 1.171 39.253 38.487 -0.675 0.000 1.092 195 N HN 0.894 nan 8.380 nan 0.000 0.457 196 D N 2.490 122.877 120.400 -0.022 0.000 2.365 196 D HA 0.090 4.730 4.640 0.000 0.000 0.237 196 D C 0.496 176.845 176.300 0.081 0.000 1.190 196 D CA -0.213 53.800 54.000 0.022 0.000 0.867 196 D CB 0.424 41.242 40.800 0.030 0.000 1.050 196 D HN 0.416 nan 8.370 nan 0.000 0.491 197 L N 2.825 124.088 121.223 0.067 0.000 2.653 197 L HA 0.049 4.389 4.340 0.000 0.000 0.232 197 L C 1.088 178.002 176.870 0.073 0.000 1.169 197 L CA -0.232 54.668 54.840 0.101 0.000 0.951 197 L CB -0.382 41.732 42.059 0.092 0.000 1.181 197 L HN 0.276 nan 8.230 nan 0.000 0.460 198 S N -1.994 113.739 115.700 0.055 0.000 2.576 198 S HA 0.074 4.545 4.470 0.000 0.000 0.276 198 S C 1.350 175.976 174.600 0.043 0.000 1.339 198 S CA -0.376 57.849 58.200 0.042 0.000 1.039 198 S CB 1.339 64.558 63.200 0.032 0.000 0.902 198 S HN 0.176 nan 8.310 nan 0.000 0.516 199 T N 1.948 116.524 114.554 0.037 0.000 2.653 199 T HA -0.172 4.178 4.350 0.000 0.000 0.268 199 T C 1.158 175.873 174.700 0.026 0.000 1.035 199 T CA 2.012 64.131 62.100 0.032 0.000 1.154 199 T CB -0.645 68.240 68.868 0.028 0.000 0.862 199 T HN 0.722 nan 8.240 nan 0.000 0.441 200 D N 0.981 121.396 120.400 0.024 0.000 2.178 200 D HA 0.013 4.653 4.640 0.000 0.000 0.201 200 D C 2.348 178.662 176.300 0.023 0.000 0.980 200 D CA 1.099 55.111 54.000 0.021 0.000 0.842 200 D CB -0.289 40.522 40.800 0.019 0.000 0.948 200 D HN 0.443 nan 8.370 nan 0.000 0.472 201 A N 0.696 123.535 122.820 0.032 0.000 1.898 201 A HA -0.102 4.218 4.320 0.000 0.000 0.216 201 A C 2.546 180.154 177.584 0.039 0.000 1.181 201 A CA 0.916 52.977 52.037 0.040 0.000 0.620 201 A CB -0.668 18.364 19.000 0.053 0.000 0.819 201 A HN 0.121 nan 8.150 nan 0.000 0.442 202 V N 0.361 120.297 119.914 0.037 0.000 2.343 202 V HA -0.283 3.837 4.120 0.000 0.000 0.247 202 V C 2.419 178.507 176.094 -0.010 0.000 1.051 202 V CA 2.055 64.361 62.300 0.009 0.000 1.036 202 V CB -0.715 31.111 31.823 0.005 0.000 0.654 202 V HN 0.566 nan 8.190 nan 0.000 0.451 203 I N -0.378 120.193 120.570 0.000 0.000 2.226 203 I HA -0.317 3.853 4.170 0.000 0.000 0.245 203 I C 2.676 178.792 176.117 -0.002 0.000 1.100 203 I CA 1.885 63.183 61.300 -0.004 0.000 1.374 203 I CB -0.374 37.627 38.000 0.002 0.000 1.057 203 I HN 0.385 nan 8.210 nan 0.000 0.413 204 Q N 0.666 120.470 119.800 0.007 0.000 2.124 204 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 204 Q C 2.338 178.343 176.000 0.008 0.000 0.977 204 Q CA 2.182 57.991 55.803 0.010 0.000 0.850 204 Q CB 0.023 28.771 28.738 0.017 0.000 0.901 204 Q HN 0.602 nan 8.270 nan 0.000 0.429 205 S N -1.039 114.664 115.700 0.006 0.000 2.402 205 S HA -0.089 4.381 4.470 0.000 0.000 0.229 205 S C 1.920 176.510 174.600 -0.016 0.000 1.021 205 S CA 1.156 59.356 58.200 -0.000 0.000 0.974 205 S CB -0.466 62.731 63.200 -0.006 0.000 0.800 205 S HN 0.232 nan 8.310 nan 0.000 0.484 206 V N 2.542 122.440 119.914 -0.027 0.000 2.358 206 V HA -0.048 4.072 4.120 0.000 0.000 0.246 206 V C 3.170 179.256 176.094 -0.012 0.000 1.047 206 V CA 1.553 63.836 62.300 -0.029 0.000 1.035 206 V CB -1.492 30.309 31.823 -0.035 0.000 0.658 206 V HN 0.661 nan 8.190 nan 0.000 0.452 207 A N -0.191 122.625 122.820 -0.007 0.000 1.972 207 A HA -0.166 4.154 4.320 0.000 0.000 0.219 207 A C 2.174 179.761 177.584 0.005 0.000 1.169 207 A CA 1.877 53.913 52.037 -0.002 0.000 0.635 207 A CB -0.484 18.516 19.000 0.001 0.000 0.810 207 A HN 0.529 nan 8.150 nan 0.000 0.446 208 I N -0.724 119.851 120.570 0.008 0.000 2.235 208 I HA -0.172 3.998 4.170 0.000 0.000 0.241 208 I C 2.989 179.116 176.117 0.018 0.000 1.085 208 I CA 0.890 62.199 61.300 0.014 0.000 1.378 208 I CB -0.400 37.611 38.000 0.018 0.000 1.076 208 I HN 0.328 nan 8.210 nan 0.000 0.415 209 A N 0.952 123.781 122.820 0.015 0.000 1.908 209 A HA -0.206 4.114 4.320 0.000 0.000 0.218 209 A C 2.528 180.129 177.584 0.029 0.000 1.181 209 A CA 1.958 54.009 52.037 0.023 0.000 0.627 209 A CB -0.944 18.064 19.000 0.013 0.000 0.818 209 A HN 0.436 nan 8.150 nan 0.000 0.445 210 A N -0.687 122.144 122.820 0.018 0.000 1.978 210 A HA 0.069 4.390 4.320 0.000 0.000 0.220 210 A C 2.197 179.795 177.584 0.023 0.000 1.170 210 A CA 1.852 53.900 52.037 0.019 0.000 0.636 210 A CB -1.134 17.868 19.000 0.003 0.000 0.810 210 A HN 0.856 nan 8.150 nan 0.000 0.448 211 G N -1.112 107.701 108.800 0.022 0.000 2.920 211 G HA2 0.348 4.308 3.960 0.000 0.000 0.208 211 G HA3 0.348 4.308 3.960 0.000 0.000 0.208 211 G C 0.413 175.331 174.900 0.030 0.000 1.159 211 G CA -0.298 44.816 45.100 0.023 0.000 0.784 211 G HN 0.398 nan 8.290 nan 0.000 0.535 212 L N 1.109 122.354 121.223 0.037 0.000 2.290 212 L HA 0.586 4.926 4.340 0.000 0.000 0.284 212 L C 0.826 177.728 176.870 0.053 0.000 1.078 212 L CA 0.261 55.127 54.840 0.043 0.000 0.815 212 L CB 0.867 42.953 42.059 0.046 0.000 1.162 212 L HN 0.261 nan 8.230 nan 0.000 0.435 213 G N 2.627 111.460 108.800 0.055 0.000 2.515 213 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 213 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 213 G C -0.195 174.736 174.900 0.052 0.000 1.274 213 G CA -0.139 44.998 45.100 0.062 0.000 0.874 213 G HN 0.917 nan 8.290 nan 0.000 0.631 214 N N -0.597 118.131 118.700 0.046 0.000 2.270 214 N HA 0.286 5.026 4.740 0.000 0.000 0.198 214 N C -0.194 175.338 175.510 0.036 0.000 1.117 214 N CA 0.209 53.279 53.050 0.035 0.000 0.845 214 N CB 0.828 39.329 38.487 0.023 0.000 0.980 214 N HN 0.556 nan 8.380 nan 0.000 0.486 215 D N 0.061 120.490 120.400 0.049 0.000 2.419 215 D HA 0.077 4.717 4.640 0.000 0.000 0.219 215 D C -1.491 174.859 176.300 0.085 0.000 1.349 215 D CA -0.338 53.700 54.000 0.063 0.000 0.964 215 D CB 1.632 42.474 40.800 0.070 0.000 1.463 215 D HN -0.090 nan 8.370 nan 0.000 0.573 216 S N 1.585 117.327 115.700 0.070 0.000 2.460 216 S HA 0.166 4.636 4.470 0.000 0.000 0.211 216 S C 1.051 175.684 174.600 0.055 0.000 1.312 216 S CA -0.098 58.146 58.200 0.073 0.000 1.256 216 S CB -0.095 63.133 63.200 0.047 0.000 1.086 216 S HN 0.455 nan 8.310 nan 0.000 0.507 217 S N -0.157 115.596 115.700 0.088 0.000 2.539 217 S HA 0.242 4.712 4.470 0.000 0.000 0.221 217 S C 0.477 174.991 174.600 -0.142 0.000 0.987 217 S CA -0.137 58.054 58.200 -0.016 0.000 0.929 217 S CB -0.144 63.054 63.200 -0.002 0.000 0.832 217 S HN 0.550 nan 8.310 nan 0.000 0.492 218 Y N 2.568 122.901 120.300 0.056 0.000 2.675 218 Y HA 0.338 4.888 4.550 0.000 0.000 0.248 218 Y C 0.869 176.892 175.900 0.206 0.000 1.161 218 Y CA -0.446 57.714 58.100 0.101 0.000 1.203 218 Y CB 0.828 39.313 38.460 0.041 0.000 1.262 218 Y HN 0.386 nan 8.280 nan 0.000 0.544 219 T N -2.093 112.623 114.554 0.270 0.000 2.799 219 T HA 0.403 4.753 4.350 0.000 0.000 0.286 219 T C -0.487 174.415 174.700 0.337 0.000 0.973 219 T CA -0.320 61.967 62.100 0.311 0.000 1.035 219 T CB 0.977 69.958 68.868 0.188 0.000 0.932 219 T HN 0.132 nan 8.240 nan 0.000 0.469 223 L N 4.134 125.277 121.223 -0.132 0.000 2.322 223 L HA 0.709 5.049 4.340 0.000 0.000 0.269 223 L C -2.172 174.619 176.870 -0.132 0.000 1.012 223 L CA -2.296 52.437 54.840 -0.179 0.000 0.815 223 L CB 1.791 43.774 42.059 -0.126 0.000 1.295 223 L HN 0.457 nan 8.230 nan 0.000 0.438 224 P HA 0.158 nan 4.420 nan 0.000 0.288 224 P C -0.749 176.574 177.300 0.039 0.000 1.267 224 P CA -0.411 62.702 63.100 0.021 0.000 0.815 224 P CB 1.774 33.562 31.700 0.148 0.000 0.989 225 V N 4.171 124.133 119.914 0.080 0.000 2.421 225 V HA 0.081 4.201 4.120 0.000 0.000 0.271 225 V C 0.918 177.085 176.094 0.122 0.000 1.031 225 V CA 0.390 62.760 62.300 0.116 0.000 1.032 225 V CB 0.410 32.370 31.823 0.227 0.000 1.009 225 V HN 0.322 nan 8.190 nan 0.000 0.477 226 V N 3.447 123.417 119.914 0.094 0.000 3.158 226 V HA 0.440 4.560 4.120 0.000 0.000 0.315 226 V C 0.055 176.196 176.094 0.078 0.000 1.148 226 V CA -1.074 61.277 62.300 0.084 0.000 1.042 226 V CB 2.291 34.157 31.823 0.071 0.000 1.101 226 V HN 0.816 nan 8.190 nan 0.000 0.448 227 E N 1.009 121.246 120.200 0.062 0.000 2.442 227 E HA 0.189 4.539 4.350 0.000 0.000 0.262 227 E C 0.106 176.737 176.600 0.052 0.000 1.004 227 E CA 0.886 57.316 56.400 0.051 0.000 0.928 227 E CB 0.027 29.749 29.700 0.036 0.000 0.937 227 E HN 0.584 nan 8.360 nan 0.000 0.446 231 R N 0.587 121.102 120.500 0.025 0.000 2.175 231 R HA 0.231 4.571 4.340 0.000 0.000 0.202 231 R C 0.777 177.082 176.300 0.007 0.000 1.018 231 R CA 0.523 56.632 56.100 0.016 0.000 1.029 231 R CB 0.577 30.891 30.300 0.022 0.000 0.959 231 R HN -0.056 nan 8.270 nan 0.000 0.480 235 S N 0.482 116.168 115.700 -0.022 0.000 2.425 235 S HA 0.016 4.486 4.470 0.000 0.000 0.225 235 S C 0.952 175.535 174.600 -0.028 0.000 1.024 235 S CA 1.345 59.532 58.200 -0.022 0.000 0.951 235 S CB 0.341 63.528 63.200 -0.022 0.000 0.796 235 S HN 0.445 nan 8.310 nan 0.000 0.498 236 T N -0.352 114.179 114.554 -0.038 0.000 2.841 236 T HA 0.621 4.971 4.350 0.000 0.000 0.296 236 T C -0.348 174.315 174.700 -0.062 0.000 1.166 236 T CA -0.857 61.215 62.100 -0.048 0.000 1.007 236 T CB 1.760 70.597 68.868 -0.053 0.000 1.253 236 T HN 0.145 nan 8.240 nan 0.000 0.511 240 T N 2.069 116.541 114.554 -0.138 0.000 2.887 240 T HA 0.713 5.063 4.350 0.000 0.000 0.288 240 T C -0.179 174.582 174.700 0.103 0.000 1.021 240 T CA -0.608 61.505 62.100 0.023 0.000 1.000 240 T CB 1.430 70.276 68.868 -0.037 0.000 1.034 240 T HN 0.273 nan 8.240 nan 0.000 0.467 241 L N 2.784 124.071 121.223 0.107 0.000 2.365 241 L HA 0.596 4.936 4.340 0.000 0.000 0.273 241 L C -0.686 176.149 176.870 -0.058 0.000 1.000 241 L CA -1.047 53.819 54.840 0.042 0.000 0.819 241 L CB 1.692 43.776 42.059 0.040 0.000 1.284 241 L HN 0.372 nan 8.230 nan 0.000 0.418 242 L N 3.631 124.776 121.223 -0.129 0.000 2.357 242 L HA 0.536 4.876 4.340 0.000 0.000 0.273 242 L C -0.496 176.210 176.870 -0.274 0.000 1.080 242 L CA -0.861 53.854 54.840 -0.209 0.000 0.803 242 L CB 1.373 43.258 42.059 -0.290 0.000 1.174 242 L HN 0.390 nan 8.230 nan 0.000 0.443 243 L N -0.141 120.946 121.223 -0.227 0.000 2.333 243 L HA 0.918 5.258 4.340 0.000 0.000 0.269 243 L C 0.060 176.834 176.870 -0.161 0.000 1.010 243 L CA -0.357 54.379 54.840 -0.172 0.000 0.818 243 L CB 1.605 43.638 42.059 -0.042 0.000 1.306 243 L HN 0.491 nan 8.230 nan 0.000 0.430 244 G N 0.661 109.415 108.800 -0.077 0.000 2.955 244 G HA2 0.533 4.494 3.960 0.000 0.000 0.336 244 G HA3 0.533 4.494 3.960 0.000 0.000 0.336 244 G C 0.317 175.338 174.900 0.202 0.000 1.264 244 G CA -0.032 45.184 45.100 0.195 0.000 1.096 244 G HN 1.060 nan 8.290 nan 0.000 0.486 245 G N 2.235 111.142 108.800 0.178 0.000 2.355 245 G HA2 0.048 4.008 3.960 0.000 0.000 0.175 245 G HA3 0.048 4.008 3.960 0.000 0.000 0.175 245 G C 1.492 176.451 174.900 0.099 0.000 1.624 245 G CA 0.885 46.067 45.100 0.137 0.000 1.021 245 G HN 0.584 nan 8.290 nan 0.000 0.465 246 E N 0.133 120.366 120.200 0.056 0.000 2.082 246 E HA -0.125 4.225 4.350 0.000 0.000 0.215 246 E C 1.690 178.302 176.600 0.020 0.000 1.048 246 E CA 2.706 59.119 56.400 0.021 0.000 0.869 246 E CB -1.014 28.688 29.700 0.003 0.000 0.773 246 E HN 1.404 nan 8.360 nan 0.000 0.466 247 G N 0.273 109.085 108.800 0.020 0.000 3.826 247 G HA2 0.184 4.144 3.960 0.000 0.000 0.194 247 G HA3 0.184 4.144 3.960 0.000 0.000 0.194 247 G C 0.711 175.585 174.900 -0.044 0.000 2.087 247 G CA 0.698 45.793 45.100 -0.008 0.000 1.230 247 G HN 1.241 nan 8.290 nan 0.000 0.393 252 D N 0.326 120.737 120.400 0.019 0.000 2.144 252 D HA -0.013 4.627 4.640 0.000 0.000 0.200 252 D C 1.728 178.025 176.300 -0.004 0.000 0.978 252 D CA 1.582 55.627 54.000 0.075 0.000 0.833 252 D CB -0.142 40.678 40.800 0.033 0.000 0.961 252 D HN 0.283 nan 8.370 nan 0.000 0.470 253 A N 0.735 123.518 122.820 -0.061 0.000 1.933 253 A HA -0.164 4.156 4.320 0.000 0.000 0.218 253 A C 2.380 179.862 177.584 -0.170 0.000 1.175 253 A CA 1.910 53.898 52.037 -0.083 0.000 0.628 253 A CB -0.840 18.118 19.000 -0.070 0.000 0.814 253 A HN 0.169 nan 8.150 nan 0.000 0.444 254 T N -0.457 113.910 114.554 -0.311 0.000 2.674 254 T HA -0.124 4.226 4.350 0.000 0.000 0.265 254 T C 1.520 175.648 174.700 -0.954 0.000 1.039 254 T CA 1.689 63.421 62.100 -0.614 0.000 1.150 254 T CB -0.461 67.930 68.868 -0.794 0.000 0.864 254 T HN 0.394 nan 8.240 nan 0.000 0.427 255 F N 1.696 121.215 119.950 -0.718 0.000 2.161 255 F HA 0.002 4.529 4.527 0.000 0.000 0.300 255 F C 2.604 178.252 175.800 -0.253 0.000 1.089 255 F CA 0.614 58.260 58.000 -0.590 0.000 1.282 255 F CB -0.914 37.888 39.000 -0.330 0.000 1.010 255 F HN 0.141 nan 8.300 nan 0.000 0.485 256 A N -0.177 122.639 122.820 -0.006 0.000 1.898 256 A HA -0.180 4.140 4.320 0.000 0.000 0.216 256 A C 2.379 180.013 177.584 0.083 0.000 1.181 256 A CA 1.948 54.011 52.037 0.043 0.000 0.620 256 A CB -1.163 17.846 19.000 0.014 0.000 0.819 256 A HN 0.402 nan 8.150 nan 0.000 0.442 257 S N -1.465 114.256 115.700 0.035 0.000 2.383 257 S HA -0.184 4.286 4.470 0.000 0.000 0.227 257 S C 1.743 176.532 174.600 0.315 0.000 1.026 257 S CA 1.179 59.470 58.200 0.151 0.000 0.981 257 S CB -0.647 62.621 63.200 0.113 0.000 0.818 257 S HN 0.654 nan 8.310 nan 0.000 0.472 258 W N 2.185 123.524 121.300 0.064 0.000 2.379 258 W HA 0.172 4.832 4.660 0.000 0.000 0.307 258 W C 2.603 179.148 176.519 0.043 0.000 1.200 258 W CA 0.276 57.646 57.345 0.043 0.000 1.297 258 W CB -1.306 28.177 29.460 0.040 0.000 1.140 258 W HN 0.518 nan 8.180 nan 0.000 0.507 259 E N -0.558 119.827 120.200 0.308 0.000 2.097 259 E HA -0.330 4.020 4.350 0.000 0.000 0.196 259 E C 2.116 178.806 176.600 0.149 0.000 1.000 259 E CA 2.012 58.524 56.400 0.186 0.000 0.804 259 E CB -0.294 29.494 29.700 0.146 0.000 0.740 259 E HN 0.319 nan 8.360 nan 0.000 0.454 260 H N -0.163 118.966 119.070 0.098 0.000 2.299 260 H HA 0.035 4.591 4.556 0.000 0.000 0.302 260 H C 1.782 177.148 175.328 0.064 0.000 1.078 260 H CA 2.221 58.309 56.048 0.067 0.000 1.323 260 H CB -0.484 29.312 29.762 0.058 0.000 1.381 260 H HN 0.204 nan 8.280 nan 0.000 0.498 261 A N 0.631 123.381 122.820 -0.115 0.000 1.978 261 A HA -0.119 4.201 4.320 0.000 0.000 0.220 261 A C 2.263 179.768 177.584 -0.132 0.000 1.170 261 A CA 1.514 53.453 52.037 -0.163 0.000 0.636 261 A CB -0.882 18.130 19.000 0.020 0.000 0.810 261 A HN 0.446 nan 8.150 nan 0.000 0.448 262 L N 0.513 121.706 121.223 -0.051 0.000 2.349 262 L HA -0.113 4.227 4.340 0.000 0.000 0.220 262 L C 2.642 179.476 176.870 -0.061 0.000 1.130 262 L CA 2.314 57.130 54.840 -0.040 0.000 0.791 262 L CB -0.875 41.187 42.059 0.004 0.000 0.918 262 L HN 0.683 nan 8.230 nan 0.000 0.444 263 T N -4.738 109.754 114.554 -0.104 0.000 3.065 263 T HA 0.102 4.452 4.350 0.000 0.000 0.252 263 T C 0.807 175.444 174.700 -0.104 0.000 1.099 263 T CA -0.408 61.639 62.100 -0.088 0.000 1.063 263 T CB -0.115 68.707 68.868 -0.076 0.000 0.948 263 T HN -0.105 nan 8.240 nan 0.000 0.506 264 L N 2.596 123.732 121.223 -0.146 0.000 2.467 264 L HA 0.371 4.711 4.340 0.000 0.000 0.270 264 L C -2.188 174.636 176.870 -0.076 0.000 1.205 264 L CA -2.256 52.515 54.840 -0.116 0.000 0.828 264 L CB -0.323 41.658 42.059 -0.129 0.000 1.101 264 L HN 0.041 nan 8.230 nan 0.000 0.479 265 P HA 0.211 nan 4.420 nan 0.000 0.263 265 P C 0.729 177.988 177.300 -0.068 0.000 1.195 265 P CA 0.942 64.008 63.100 -0.056 0.000 0.762 265 P CB 0.537 32.209 31.700 -0.047 0.000 0.799 266 G N 1.681 110.435 108.800 -0.077 0.000 2.268 266 G HA2 -0.243 3.717 3.960 0.000 0.000 0.240 266 G HA3 -0.243 3.717 3.960 0.000 0.000 0.240 266 G C 0.158 174.996 174.900 -0.102 0.000 1.010 266 G CA -0.098 44.938 45.100 -0.105 0.000 0.618 266 G HN 0.536 nan 8.290 nan 0.000 0.516 267 V N 2.257 122.127 119.914 -0.072 0.000 2.521 267 V HA 0.337 4.458 4.120 0.000 0.000 0.286 267 V C 1.478 177.557 176.094 -0.024 0.000 1.034 267 V CA 0.314 62.583 62.300 -0.051 0.000 1.045 267 V CB 1.327 33.116 31.823 -0.055 0.000 0.974 267 V HN 0.346 nan 8.190 nan 0.000 0.480 268 R N 2.973 123.486 120.500 0.022 0.000 2.397 268 R HA 0.409 4.749 4.340 0.000 0.000 0.241 268 R C 0.697 177.058 176.300 0.102 0.000 0.914 268 R CA 0.666 56.820 56.100 0.091 0.000 1.071 268 R CB 1.105 31.524 30.300 0.199 0.000 1.116 268 R HN 0.965 nan 8.270 nan 0.000 0.524 269 G N 0.240 109.065 108.800 0.041 0.000 2.373 269 G HA2 0.111 4.071 3.960 0.000 0.000 0.250 269 G HA3 0.111 4.071 3.960 0.000 0.000 0.250 269 G C -2.160 172.707 174.900 -0.054 0.000 1.304 269 G CA -0.831 44.263 45.100 -0.011 0.000 0.948 269 G HN -0.036 nan 8.290 nan 0.000 0.474 270 L N 0.023 121.223 121.223 -0.038 0.000 2.354 270 L HA 0.871 5.211 4.340 0.000 0.000 0.264 270 L C 0.118 177.002 176.870 0.023 0.000 1.008 270 L CA -0.538 54.254 54.840 -0.079 0.000 0.819 270 L CB 2.223 44.184 42.059 -0.163 0.000 1.339 270 L HN 0.654 nan 8.230 nan 0.000 0.420 271 T N 1.415 115.925 114.554 -0.074 0.000 3.296 271 T HA 0.451 4.801 4.350 0.000 0.000 0.333 271 T C -0.751 173.908 174.700 -0.069 0.000 1.280 271 T CA -0.231 61.823 62.100 -0.076 0.000 1.558 271 T CB 0.529 69.313 68.868 -0.140 0.000 0.929 271 T HN 0.148 nan 8.240 nan 0.000 0.596 272 V N 1.085 120.995 119.914 -0.006 0.000 2.630 272 V HA 0.879 4.999 4.120 0.000 0.000 0.305 272 V C 0.947 177.109 176.094 0.113 0.000 1.046 272 V CA -0.193 62.120 62.300 0.021 0.000 0.934 272 V CB 1.967 33.773 31.823 -0.029 0.000 1.003 272 V HN 0.773 nan 8.190 nan 0.000 0.451 273 G N 2.325 111.223 108.800 0.163 0.000 2.443 273 G HA2 0.098 4.059 3.960 0.000 0.000 0.188 273 G HA3 0.098 4.059 3.960 0.000 0.000 0.188 273 G C 1.081 176.071 174.900 0.149 0.000 1.654 273 G CA -0.114 45.104 45.100 0.197 0.000 0.685 273 G HN 0.552 nan 8.290 nan 0.000 0.694 274 R N 0.565 121.100 120.500 0.058 0.000 2.159 274 R HA -0.099 4.241 4.340 0.000 0.000 0.252 274 R C 2.552 178.927 176.300 0.126 0.000 1.144 274 R CA 2.463 58.569 56.100 0.011 0.000 0.961 274 R CB -1.268 28.999 30.300 -0.056 0.000 0.877 274 R HN 0.370 nan 8.270 nan 0.000 0.444 275 T N 0.743 115.388 114.554 0.152 0.000 2.812 275 T HA 0.051 4.401 4.350 0.000 0.000 0.264 275 T C 1.741 176.552 174.700 0.184 0.000 1.042 275 T CA 1.109 63.303 62.100 0.156 0.000 1.140 275 T CB -0.073 68.905 68.868 0.184 0.000 0.870 275 T HN 0.097 nan 8.240 nan 0.000 0.445 276 L N 0.123 121.489 121.223 0.238 0.000 2.072 276 L HA 0.186 4.526 4.340 0.000 0.000 0.205 276 L C 0.829 177.787 176.870 0.146 0.000 1.079 276 L CA 0.628 55.618 54.840 0.250 0.000 0.752 276 L CB -0.446 41.809 42.059 0.326 0.000 0.906 276 L HN 0.169 nan 8.230 nan 0.000 0.436 277 L N -0.784 120.501 121.223 0.104 0.000 2.375 277 L HA 0.174 4.514 4.340 0.000 0.000 0.271 277 L C -0.419 176.466 176.870 0.026 0.000 1.107 277 L CA -0.742 54.062 54.840 -0.060 0.000 0.806 277 L CB 0.372 42.371 42.059 -0.100 0.000 1.146 277 L HN 0.100 nan 8.230 nan 0.000 0.447 278 Y N -0.168 120.153 120.300 0.036 0.000 3.125 278 Y HA -0.186 4.365 4.550 0.000 0.000 0.200 278 Y C -2.221 173.696 175.900 0.029 0.000 1.373 278 Y CA -0.780 57.333 58.100 0.022 0.000 1.180 278 Y CB -2.270 36.187 38.460 -0.005 0.000 1.381 278 Y HN 0.449 nan 8.280 nan 0.000 0.501 279 P HA 0.030 nan 4.420 nan 0.000 0.272 279 P C 1.040 178.396 177.300 0.092 0.000 1.230 279 P CA -0.151 63.015 63.100 0.109 0.000 0.788 279 P CB 0.753 32.515 31.700 0.104 0.000 0.949 280 Q N 0.301 120.142 119.800 0.068 0.000 2.268 280 Q HA -0.227 4.113 4.340 0.000 0.000 0.210 280 Q C 0.436 176.465 176.000 0.049 0.000 0.988 280 Q CA 1.677 57.510 55.803 0.049 0.000 0.883 280 Q CB -0.059 28.697 28.738 0.029 0.000 0.911 280 Q HN 0.580 nan 8.270 nan 0.000 0.430 281 D N -2.870 117.563 120.400 0.054 0.000 2.624 281 D HA 0.248 4.888 4.640 0.000 0.000 0.257 281 D C 0.277 176.607 176.300 0.049 0.000 1.167 281 D CA -0.263 53.765 54.000 0.046 0.000 1.086 281 D CB -0.104 40.720 40.800 0.039 0.000 1.210 281 D HN -0.034 nan 8.370 nan 0.000 0.631 282 G N -0.967 107.856 108.800 0.039 0.000 4.125 282 G HA2 0.205 4.166 3.960 0.000 0.000 0.301 282 G HA3 0.205 4.166 3.960 0.000 0.000 0.301 282 G C -0.607 174.310 174.900 0.028 0.000 1.273 282 G CA -0.329 44.791 45.100 0.034 0.000 1.095 282 G HN 0.314 nan 8.290 nan 0.000 0.582 283 D N 0.881 121.302 120.400 0.035 0.000 2.412 283 D HA 0.212 4.853 4.640 0.000 0.000 0.276 283 D C 1.495 177.821 176.300 0.044 0.000 1.196 283 D CA -0.317 53.703 54.000 0.034 0.000 0.905 283 D CB 1.664 42.484 40.800 0.034 0.000 1.081 283 D HN -0.037 nan 8.370 nan 0.000 0.502 284 V N 1.915 121.845 119.914 0.027 0.000 2.261 284 V HA -0.248 3.872 4.120 0.000 0.000 0.246 284 V C 2.601 178.729 176.094 0.056 0.000 1.047 284 V CA 2.222 64.540 62.300 0.030 0.000 1.015 284 V CB -0.523 31.291 31.823 -0.015 0.000 0.642 284 V HN 0.548 nan 8.190 nan 0.000 0.446 285 A N 0.062 122.906 122.820 0.040 0.000 1.917 285 A HA -0.203 4.117 4.320 0.000 0.000 0.219 285 A C 2.404 180.020 177.584 0.054 0.000 1.182 285 A CA 2.456 54.521 52.037 0.047 0.000 0.633 285 A CB -0.848 18.170 19.000 0.029 0.000 0.819 285 A HN 0.615 nan 8.150 nan 0.000 0.448 286 A N -0.452 122.394 122.820 0.042 0.000 1.930 286 A HA 0.214 4.534 4.320 0.000 0.000 0.217 286 A C 2.488 180.096 177.584 0.040 0.000 1.175 286 A CA 1.979 54.032 52.037 0.026 0.000 0.627 286 A CB -0.911 18.099 19.000 0.018 0.000 0.815 286 A HN 1.046 nan 8.150 nan 0.000 0.443 287 A N -0.611 122.271 122.820 0.104 0.000 1.898 287 A HA 0.066 4.386 4.320 0.000 0.000 0.216 287 A C 2.215 179.946 177.584 0.245 0.000 1.181 287 A CA 1.638 53.802 52.037 0.211 0.000 0.620 287 A CB -0.827 18.325 19.000 0.253 0.000 0.819 287 A HN 0.345 nan 8.150 nan 0.000 0.442 288 V N 0.813 120.857 119.914 0.217 0.000 2.307 288 V HA -0.230 3.890 4.120 0.000 0.000 0.245 288 V C 2.105 178.335 176.094 0.225 0.000 1.045 288 V CA 2.220 64.699 62.300 0.298 0.000 1.024 288 V CB -0.824 31.149 31.823 0.251 0.000 0.651 288 V HN 0.499 nan 8.190 nan 0.000 0.449 289 D N 0.016 120.489 120.400 0.121 0.000 2.182 289 D HA -0.145 4.495 4.640 0.000 0.000 0.201 289 D C 2.225 178.513 176.300 -0.020 0.000 0.986 289 D CA 1.866 55.903 54.000 0.062 0.000 0.847 289 D CB -0.322 40.494 40.800 0.027 0.000 0.942 289 D HN 0.442 nan 8.370 nan 0.000 0.467 290 T N 0.771 115.270 114.554 -0.092 0.000 2.701 290 T HA -0.088 4.262 4.350 0.000 0.000 0.263 290 T C 2.103 176.688 174.700 -0.192 0.000 1.040 290 T CA 1.529 63.459 62.100 -0.284 0.000 1.147 290 T CB -0.292 68.144 68.868 -0.721 0.000 0.865 290 T HN 0.203 nan 8.240 nan 0.000 0.426 291 A N 1.542 124.351 122.820 -0.018 0.000 1.902 291 A HA 0.167 4.487 4.320 0.000 0.000 0.217 291 A C 2.652 179.948 177.584 -0.479 0.000 1.181 291 A CA 1.863 53.867 52.037 -0.056 0.000 0.623 291 A CB -1.182 17.831 19.000 0.023 0.000 0.818 291 A HN 0.503 nan 8.150 nan 0.000 0.443 292 A N 0.048 122.638 122.820 -0.383 0.000 1.865 292 A HA -0.201 4.119 4.320 0.000 0.000 0.217 292 A C 2.214 179.740 177.584 -0.098 0.000 1.191 292 A CA 1.666 53.568 52.037 -0.224 0.000 0.623 292 A CB -0.551 18.557 19.000 0.180 0.000 0.826 292 A HN 0.544 nan 8.150 nan 0.000 0.444 293 R N -1.276 119.197 120.500 -0.046 0.000 2.159 293 R HA -0.080 4.261 4.340 0.000 0.000 0.237 293 R C 1.904 178.183 176.300 -0.034 0.000 1.131 293 R CA 1.130 57.222 56.100 -0.014 0.000 0.982 293 R CB -0.419 29.864 30.300 -0.027 0.000 0.868 293 R HN 0.434 nan 8.270 nan 0.000 0.453 294 L N -0.126 121.051 121.223 -0.078 0.000 2.109 294 L HA -0.096 4.244 4.340 0.000 0.000 0.207 294 L C 1.999 178.826 176.870 -0.072 0.000 1.086 294 L CA 1.387 56.202 54.840 -0.042 0.000 0.760 294 L CB -0.000 42.073 42.059 0.024 0.000 0.910 294 L HN -0.082 nan 8.230 nan 0.000 0.437 295 V N -1.695 118.107 119.914 -0.188 0.000 2.446 295 V HA -0.133 3.987 4.120 0.000 0.000 0.244 295 V C 0.320 176.288 176.094 -0.210 0.000 1.039 295 V CA 0.867 63.007 62.300 -0.267 0.000 1.045 295 V CB -0.590 30.940 31.823 -0.489 0.000 0.681 295 V HN 0.422 nan 8.190 nan 0.000 0.459 296 H N 0.083 119.149 119.070 -0.007 0.000 2.697 296 H HA 0.237 4.793 4.556 0.000 0.000 0.270 296 H C 0.786 176.119 175.328 0.010 0.000 1.188 296 H CA -0.038 56.023 56.048 0.020 0.000 1.322 296 H CB 0.726 30.517 29.762 0.047 0.000 1.405 296 H HN 0.251 nan 8.280 nan 0.000 0.502 297 T N -0.512 114.112 114.554 0.118 0.000 3.829 297 T HA -0.088 4.262 4.350 0.000 0.000 0.251 297 T C 0.651 175.385 174.700 0.057 0.000 1.030 297 T CA 0.022 62.161 62.100 0.065 0.000 0.954 297 T CB -0.441 68.453 68.868 0.044 0.000 1.120 297 T HN 0.649 nan 8.240 nan 0.000 0.633 298 D N -0.296 120.147 120.400 0.071 0.000 3.028 298 D HA -0.167 4.473 4.640 0.000 0.000 0.211 298 D C 0.380 176.695 176.300 0.024 0.000 1.136 298 D CA 0.939 54.962 54.000 0.039 0.000 0.987 298 D CB -1.206 39.610 40.800 0.027 0.000 1.128 298 D HN 0.610 nan 8.370 nan 0.000 0.406 299 I N 0.000 120.589 120.570 0.032 0.000 2.984 299 I HA 0.000 4.170 4.170 0.000 0.000 0.288 299 I CA 0.000 61.313 61.300 0.022 0.000 1.566 299 I CB 0.000 38.017 38.000 0.028 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494