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_J 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 0.000 177.309 177.300 0.015 0.000 1.155 3 P CA 0.000 63.107 63.100 0.011 0.000 0.800 3 P CB 0.000 31.704 31.700 0.007 0.000 0.726 4 P HA 0.266 nan 4.420 nan 0.000 0.275 4 P C 0.933 178.241 177.300 0.013 0.000 1.228 4 P CA -0.509 62.609 63.100 0.030 0.000 0.786 4 P CB 1.552 33.283 31.700 0.052 0.000 0.927 5 I N 1.008 121.585 120.570 0.012 0.000 2.315 5 I HA -0.053 4.117 4.170 -0.000 0.000 0.248 5 I C 1.301 177.388 176.117 -0.050 0.000 1.117 5 I CA 0.964 62.256 61.300 -0.013 0.000 1.404 5 I CB -0.441 37.555 38.000 -0.008 0.000 1.071 5 I HN 0.322 nan 8.210 nan 0.000 0.419 6 I N 1.767 122.301 120.570 -0.061 0.000 2.328 6 I HA 0.095 4.265 4.170 -0.000 0.000 0.287 6 I C 0.537 176.569 176.117 -0.141 0.000 1.012 6 I CA -0.480 60.698 61.300 -0.203 0.000 1.195 6 I CB 1.116 38.849 38.000 -0.446 0.000 1.350 6 I HN 0.045 nan 8.210 nan 0.000 0.464 7 S N 7.329 122.954 115.700 -0.124 0.000 2.549 7 S HA 0.172 4.642 4.470 -0.000 0.000 0.283 7 S C -1.293 173.301 174.600 -0.010 0.000 1.320 7 S CA -0.996 57.178 58.200 -0.043 0.000 1.058 7 S CB 0.625 63.801 63.200 -0.039 0.000 0.882 7 S HN 0.504 nan 8.310 nan 0.000 0.498 8 P HA -0.143 nan 4.420 nan 0.000 0.220 8 P C 0.587 177.968 177.300 0.135 0.000 1.144 8 P CA 1.221 64.435 63.100 0.190 0.000 0.800 8 P CB 0.058 31.825 31.700 0.111 0.000 0.772 9 E N -0.320 119.914 120.200 0.056 0.000 2.216 9 E HA -0.045 4.305 4.350 -0.000 0.000 0.192 9 E C 2.247 178.864 176.600 0.028 0.000 0.988 9 E CA 0.883 57.307 56.400 0.040 0.000 0.834 9 E CB -0.676 29.033 29.700 0.016 0.000 0.772 9 E HN 0.219 nan 8.360 nan 0.000 0.479 10 S N 0.224 115.905 115.700 -0.032 0.000 2.368 10 S HA -0.067 4.403 4.470 -0.000 0.000 0.224 10 S C 1.463 176.040 174.600 -0.038 0.000 1.029 10 S CA 0.676 58.820 58.200 -0.093 0.000 0.988 10 S CB -0.258 62.806 63.200 -0.225 0.000 0.838 10 S HN 0.165 nan 8.310 nan 0.000 0.462 11 F N 1.945 121.940 119.950 0.076 0.000 2.102 11 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 11 F C 2.509 178.375 175.800 0.110 0.000 1.105 11 F CA 1.231 59.314 58.000 0.138 0.000 1.239 11 F CB -0.861 38.266 39.000 0.211 0.000 0.991 11 F HN 0.152 nan 8.300 nan 0.000 0.474 12 E N 0.514 120.867 120.200 0.254 0.000 2.070 12 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 12 E C 2.196 178.867 176.600 0.119 0.000 1.004 12 E CA 1.581 58.071 56.400 0.150 0.000 0.805 12 E CB -0.495 29.260 29.700 0.091 0.000 0.744 12 E HN 0.245 nan 8.360 nan 0.000 0.451 13 A N 0.474 123.349 122.820 0.092 0.000 1.883 13 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 13 A C 2.226 179.854 177.584 0.073 0.000 1.186 13 A CA 1.641 53.714 52.037 0.060 0.000 0.624 13 A CB -0.961 18.056 19.000 0.028 0.000 0.822 13 A HN 0.406 nan 8.150 nan 0.000 0.444 14 L N -0.001 121.283 121.223 0.101 0.000 1.970 14 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 14 L C 2.450 179.389 176.870 0.114 0.000 1.071 14 L CA 2.302 57.208 54.840 0.110 0.000 0.751 14 L CB -0.756 41.407 42.059 0.173 0.000 0.889 14 L HN 0.375 nan 8.230 nan 0.000 0.432 15 R N -0.610 119.983 120.500 0.154 0.000 2.096 15 R HA -0.141 4.199 4.340 -0.000 0.000 0.240 15 R C 1.260 177.610 176.300 0.083 0.000 1.139 15 R CA 1.172 57.347 56.100 0.124 0.000 0.952 15 R CB -0.418 29.970 30.300 0.147 0.000 0.854 15 R HN 0.440 nan 8.270 nan 0.000 0.436 19 A N 0.391 123.231 122.820 0.034 0.000 1.942 19 A HA 0.449 4.769 4.320 -0.000 0.000 0.209 19 A C 1.789 179.388 177.584 0.024 0.000 1.214 19 A CA 1.106 53.160 52.037 0.028 0.000 0.686 19 A CB 0.082 19.101 19.000 0.031 0.000 0.871 19 A HN 0.223 nan 8.150 nan 0.000 0.460 20 A N -0.831 122.005 122.820 0.026 0.000 2.108 20 A HA 0.308 4.628 4.320 -0.000 0.000 0.206 20 A C 0.799 178.395 177.584 0.021 0.000 1.212 20 A CA 0.350 52.400 52.037 0.022 0.000 0.843 20 A CB 0.216 19.229 19.000 0.021 0.000 0.902 20 A HN 0.374 nan 8.150 nan 0.000 0.477 21 E N 0.414 120.629 120.200 0.024 0.000 3.896 21 E HA 0.130 4.480 4.350 -0.000 0.000 0.217 21 E C -1.860 174.757 176.600 0.028 0.000 1.150 21 E CA -1.449 54.965 56.400 0.024 0.000 1.338 21 E CB 0.845 30.560 29.700 0.024 0.000 1.242 21 E HN 0.406 nan 8.360 nan 0.000 0.435 22 P HA -0.195 nan 4.420 nan 0.000 0.216 22 P C 0.919 178.238 177.300 0.032 0.000 1.150 22 P CA 1.193 64.311 63.100 0.029 0.000 0.837 22 P CB -0.249 31.465 31.700 0.023 0.000 0.786 26 A N 0.256 123.149 122.820 0.122 0.000 1.933 26 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 26 A C 1.873 179.537 177.584 0.135 0.000 1.175 26 A CA 2.509 54.621 52.037 0.126 0.000 0.628 26 A CB -0.401 18.627 19.000 0.047 0.000 0.814 26 A HN 0.715 nan 8.150 nan 0.000 0.444 27 E N -0.302 119.954 120.200 0.092 0.000 2.058 27 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 27 E C 2.205 178.864 176.600 0.098 0.000 0.997 27 E CA 1.235 57.682 56.400 0.078 0.000 0.801 27 E CB -0.113 29.618 29.700 0.051 0.000 0.746 27 E HN 0.568 nan 8.360 nan 0.000 0.450 28 R N -0.848 119.710 120.500 0.097 0.000 2.193 28 R HA -0.118 4.221 4.340 -0.000 0.000 0.229 28 R C 2.029 178.393 176.300 0.107 0.000 1.110 28 R CA 0.930 57.074 56.100 0.074 0.000 0.988 28 R CB -0.179 30.144 30.300 0.038 0.000 0.871 28 R HN 0.233 nan 8.270 nan 0.000 0.458 29 F N 1.371 121.331 119.950 0.016 0.000 2.149 29 F HA -0.033 4.494 4.527 -0.000 0.000 0.294 29 F C 1.659 177.467 175.800 0.014 0.000 1.095 29 F CA 1.306 59.318 58.000 0.019 0.000 1.276 29 F CB 0.103 39.121 39.000 0.031 0.000 1.023 29 F HN -0.224 nan 8.300 nan 0.000 0.480 30 K N -0.455 120.117 120.400 0.286 0.000 2.288 30 K HA -0.107 4.213 4.320 -0.000 0.000 0.201 30 K C 1.838 178.503 176.600 0.109 0.000 1.048 30 K CA 0.926 57.306 56.287 0.155 0.000 0.956 30 K CB -0.156 32.389 32.500 0.075 0.000 0.746 30 K HN 0.376 nan 8.250 nan 0.000 0.461 31 Q N 0.721 120.580 119.800 0.097 0.000 2.389 31 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 31 Q C 0.325 176.354 176.000 0.048 0.000 0.944 31 Q CA -0.053 55.784 55.803 0.058 0.000 0.908 31 Q CB 0.253 29.017 28.738 0.043 0.000 1.002 31 Q HN 0.159 nan 8.270 nan 0.000 0.493 32 R N 1.970 122.507 120.500 0.061 0.000 2.481 32 R HA -0.083 4.257 4.340 -0.000 0.000 0.291 32 R C -0.484 175.834 176.300 0.030 0.000 0.934 32 R CA 0.261 56.378 56.100 0.028 0.000 1.116 32 R CB 0.352 30.666 30.300 0.023 0.000 0.895 32 R HN 0.017 nan 8.270 nan 0.000 0.410 33 R N 4.662 125.168 120.500 0.011 0.000 2.309 33 R HA 0.014 4.354 4.340 -0.000 0.000 0.331 33 R C -0.194 176.116 176.300 0.016 0.000 1.116 33 R CA 0.170 56.278 56.100 0.013 0.000 0.970 33 R CB 0.378 30.682 30.300 0.006 0.000 1.024 33 R HN 0.544 nan 8.270 nan 0.000 0.472 34 K N 2.849 123.265 120.400 0.026 0.000 2.180 34 K HA 0.106 4.426 4.320 -0.000 0.000 0.251 34 K C 0.377 176.990 176.600 0.021 0.000 1.014 34 K CA 0.049 56.353 56.287 0.028 0.000 0.913 34 K CB 0.698 33.220 32.500 0.036 0.000 1.008 34 K HN 0.573 nan 8.250 nan 0.000 0.490 35 R N -0.390 120.124 120.500 0.023 0.000 2.885 35 R HA 0.387 4.727 4.340 -0.000 0.000 0.260 35 R C -0.756 175.560 176.300 0.026 0.000 1.107 35 R CA -1.124 54.989 56.100 0.023 0.000 0.978 35 R CB 0.593 30.907 30.300 0.023 0.000 1.227 35 R HN 0.264 nan 8.270 nan 0.000 0.473 36 E N 0.619 120.837 120.200 0.029 0.000 2.374 36 E HA 0.006 4.356 4.350 -0.000 0.000 0.260 36 E C 0.501 177.129 176.600 0.047 0.000 1.101 36 E CA -0.313 56.108 56.400 0.035 0.000 0.907 36 E CB 0.966 30.688 29.700 0.036 0.000 1.014 36 E HN 0.492 nan 8.360 nan 0.000 0.427 37 L N 1.278 122.532 121.223 0.051 0.000 2.044 37 L HA 0.048 4.388 4.340 -0.000 0.000 0.205 37 L C 0.476 177.411 176.870 0.109 0.000 1.075 37 L CA 1.420 56.300 54.840 0.067 0.000 0.747 37 L CB 0.096 42.180 42.059 0.042 0.000 0.903 37 L HN 0.360 nan 8.230 nan 0.000 0.435 38 L N -0.800 120.491 121.223 0.114 0.000 2.362 38 L HA 0.451 4.791 4.340 -0.000 0.000 0.275 38 L C 0.597 177.521 176.870 0.091 0.000 0.998 38 L CA -0.510 54.410 54.840 0.134 0.000 0.820 38 L CB 1.662 43.821 42.059 0.168 0.000 1.270 38 L HN -0.006 nan 8.230 nan 0.000 0.415 39 G N 1.202 110.052 108.800 0.084 0.000 2.783 39 G HA2 0.186 4.146 3.960 -0.000 0.000 0.182 39 G HA3 0.186 4.146 3.960 -0.000 0.000 0.182 39 G C 0.476 175.397 174.900 0.034 0.000 1.516 39 G CA 0.054 45.178 45.100 0.040 0.000 1.079 39 G HN 0.651 nan 8.290 nan 0.000 0.573 40 E N 0.708 120.912 120.200 0.006 0.000 2.015 40 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 40 E C 2.064 178.679 176.600 0.025 0.000 0.991 40 E CA 1.682 58.086 56.400 0.008 0.000 0.802 40 E CB -0.282 29.412 29.700 -0.011 0.000 0.759 40 E HN 0.602 nan 8.360 nan 0.000 0.447 41 D N -0.637 119.781 120.400 0.029 0.000 2.378 41 D HA 0.022 4.662 4.640 -0.000 0.000 0.222 41 D C 1.109 177.467 176.300 0.096 0.000 0.980 41 D CA 0.808 54.848 54.000 0.067 0.000 0.907 41 D CB -0.367 40.496 40.800 0.105 0.000 0.899 41 D HN 0.266 nan 8.370 nan 0.000 0.527 42 G N -0.404 108.458 108.800 0.103 0.000 2.225 42 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.267 42 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.267 42 G C 0.049 175.052 174.900 0.171 0.000 1.024 42 G CA 0.419 45.593 45.100 0.123 0.000 0.784 42 G HN 0.394 nan 8.290 nan 0.000 0.507 43 K N -1.185 119.349 120.400 0.223 0.000 2.208 43 K HA 0.882 5.202 4.320 -0.000 0.000 0.247 43 K C -0.414 176.361 176.600 0.291 0.000 0.953 43 K CA -0.997 55.432 56.287 0.237 0.000 0.837 43 K CB 1.704 34.327 32.500 0.205 0.000 1.131 43 K HN 0.135 nan 8.250 nan 0.000 0.431 44 L N 2.208 123.553 121.223 0.203 0.000 2.386 44 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 44 L C -1.778 175.176 176.870 0.140 0.000 0.993 44 L CA -0.588 54.359 54.840 0.179 0.000 0.819 44 L CB 1.448 43.591 42.059 0.141 0.000 1.294 44 L HN 0.539 nan 8.230 nan 0.000 0.414 45 F N 5.994 125.904 119.950 -0.066 0.000 2.577 45 F HA 0.661 5.188 4.527 -0.000 0.000 0.344 45 F C -1.259 174.501 175.800 -0.066 0.000 1.145 45 F CA -0.948 56.987 58.000 -0.107 0.000 0.996 45 F CB 0.775 39.677 39.000 -0.164 0.000 1.248 45 F HN 0.271 nan 8.300 nan 0.000 0.447 46 I N 5.923 126.252 120.570 -0.400 0.000 2.569 46 I HA 0.485 4.655 4.170 -0.000 0.000 0.296 46 I C -0.920 174.892 176.117 -0.507 0.000 1.028 46 I CA -1.360 59.670 61.300 -0.450 0.000 1.082 46 I CB 2.304 40.126 38.000 -0.296 0.000 1.264 46 I HN 0.192 nan 8.210 nan 0.000 0.429 47 V N 4.375 124.041 119.914 -0.414 0.000 2.350 47 V HA 0.552 4.672 4.120 -0.000 0.000 0.276 47 V C 0.446 176.462 176.094 -0.131 0.000 1.028 47 V CA -0.676 61.463 62.300 -0.268 0.000 0.860 47 V CB 1.056 32.745 31.823 -0.224 0.000 0.990 47 V HN 0.804 nan 8.190 nan 0.000 0.453 48 A N 3.871 126.655 122.820 -0.060 0.000 2.327 48 A HA 0.817 5.137 4.320 -0.000 0.000 0.283 48 A C 0.589 178.254 177.584 0.135 0.000 1.127 48 A CA 0.151 52.187 52.037 -0.002 0.000 0.810 48 A CB 0.950 19.943 19.000 -0.011 0.000 1.066 48 A HN 1.703 nan 8.150 nan 0.000 0.492 49 A N 2.416 125.289 122.820 0.087 0.000 3.165 49 A HA 0.449 4.769 4.320 -0.000 0.000 0.212 49 A C -0.088 177.549 177.584 0.089 0.000 0.935 49 A CA 0.195 52.345 52.037 0.188 0.000 1.100 49 A CB 0.062 19.137 19.000 0.125 0.000 1.260 49 A HN 0.765 nan 8.150 nan 0.000 0.532 50 D N -1.530 118.800 120.400 -0.117 0.000 2.440 50 D HA 0.074 4.714 4.640 -0.000 0.000 0.216 50 D C 0.658 176.850 176.300 -0.179 0.000 1.150 50 D CA 0.090 54.010 54.000 -0.134 0.000 0.832 50 D CB -0.481 40.231 40.800 -0.147 0.000 0.992 50 D HN 0.523 nan 8.370 nan 0.000 0.502 51 H N 0.951 120.018 119.070 -0.005 0.000 2.363 51 H HA 0.063 4.619 4.556 -0.000 0.000 0.301 51 H C -0.787 174.528 175.328 -0.022 0.000 1.074 51 H CA 1.176 57.214 56.048 -0.018 0.000 1.354 51 H CB -1.728 28.019 29.762 -0.024 0.000 1.397 51 H HN 0.231 nan 8.280 nan 0.000 0.516 52 P HA -0.237 nan 4.420 nan 0.000 0.214 52 P C 1.565 178.880 177.300 0.025 0.000 1.169 52 P CA 2.249 65.380 63.100 0.053 0.000 0.908 52 P CB -0.202 31.524 31.700 0.044 0.000 0.791 53 A N -0.586 122.242 122.820 0.013 0.000 2.042 53 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 53 A C 2.253 179.836 177.584 -0.002 0.000 1.167 53 A CA 1.622 53.658 52.037 -0.002 0.000 0.649 53 A CB -1.184 17.807 19.000 -0.015 0.000 0.809 53 A HN 0.091 nan 8.150 nan 0.000 0.457 54 R N -1.253 119.245 120.500 -0.003 0.000 2.317 54 R HA 0.217 4.557 4.340 -0.000 0.000 0.208 54 R C 1.066 177.366 176.300 0.001 0.000 0.914 54 R CA 0.726 56.823 56.100 -0.006 0.000 1.060 54 R CB -0.237 30.050 30.300 -0.022 0.000 1.015 54 R HN 0.711 nan 8.270 nan 0.000 0.498 55 G N -0.393 108.412 108.800 0.007 0.000 2.137 55 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.237 55 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.237 55 G C -0.158 174.739 174.900 -0.005 0.000 1.002 55 G CA 0.125 45.226 45.100 0.002 0.000 0.702 55 G HN 0.442 nan 8.290 nan 0.000 0.515 56 A N 0.487 123.312 122.820 0.008 0.000 2.508 56 A HA 0.712 5.032 4.320 -0.000 0.000 0.336 56 A C 1.000 178.577 177.584 -0.012 0.000 1.360 56 A CA -0.472 51.565 52.037 -0.000 0.000 0.841 56 A CB 0.241 19.254 19.000 0.021 0.000 1.136 56 A HN 0.472 nan 8.150 nan 0.000 0.489 57 L N 0.945 122.143 121.223 -0.043 0.000 2.567 57 L HA 0.212 4.552 4.340 -0.000 0.000 0.225 57 L C 1.503 178.291 176.870 -0.138 0.000 1.119 57 L CA 0.766 55.559 54.840 -0.080 0.000 0.871 57 L CB -1.990 40.033 42.059 -0.059 0.000 1.036 57 L HN 0.676 nan 8.230 nan 0.000 0.459 58 A N 0.003 122.755 122.820 -0.113 0.000 2.406 58 A HA 0.402 4.722 4.320 -0.000 0.000 0.243 58 A C 1.145 178.622 177.584 -0.177 0.000 1.082 58 A CA 0.333 52.295 52.037 -0.125 0.000 0.786 58 A CB 1.016 19.965 19.000 -0.084 0.000 1.029 58 A HN 0.039 nan 8.150 nan 0.000 0.495 59 V N -0.018 119.802 119.914 -0.157 0.000 3.417 59 V HA 0.278 4.398 4.120 -0.000 0.000 0.196 59 V C 1.432 177.476 176.094 -0.084 0.000 1.508 59 V CA 0.723 62.931 62.300 -0.152 0.000 1.178 59 V CB -0.039 31.650 31.823 -0.223 0.000 1.135 59 V HN 1.215 nan 8.190 nan 0.000 0.526 60 G N 0.802 109.559 108.800 -0.071 0.000 2.818 60 G HA2 0.302 4.262 3.960 -0.000 0.000 0.170 60 G HA3 0.302 4.262 3.960 -0.000 0.000 0.170 60 G C -0.398 174.479 174.900 -0.038 0.000 1.345 60 G CA 0.777 45.852 45.100 -0.041 0.000 0.861 60 G HN 0.641 nan 8.290 nan 0.000 0.936 61 D N -0.191 120.179 120.400 -0.050 0.000 2.788 61 D HA 0.333 4.973 4.640 -0.000 0.000 0.247 61 D C 0.556 176.822 176.300 -0.056 0.000 1.236 61 D CA -0.737 53.238 54.000 -0.042 0.000 0.898 61 D CB 1.221 42.003 40.800 -0.029 0.000 1.401 61 D HN -0.139 nan 8.370 nan 0.000 0.549 62 N N 2.976 121.648 118.700 -0.047 0.000 2.003 62 N HA -0.255 4.485 4.740 -0.000 0.000 0.195 62 N C 1.559 177.039 175.510 -0.050 0.000 1.083 62 N CA 1.993 55.013 53.050 -0.050 0.000 0.875 62 N CB -0.577 37.888 38.487 -0.036 0.000 1.067 62 N HN 0.860 nan 8.380 nan 0.000 0.428 63 E N 0.909 121.089 120.200 -0.034 0.000 2.094 63 E HA -0.259 4.091 4.350 -0.000 0.000 0.232 63 E C 1.368 177.950 176.600 -0.031 0.000 1.055 63 E CA 1.822 58.206 56.400 -0.027 0.000 0.923 63 E CB -1.376 28.314 29.700 -0.017 0.000 0.815 63 E HN 0.523 nan 8.360 nan 0.000 0.502 64 T N 0.573 115.112 114.554 -0.026 0.000 2.616 64 T HA 0.385 4.735 4.350 -0.000 0.000 0.327 64 T C 0.648 175.317 174.700 -0.053 0.000 1.049 64 T CA 1.275 63.363 62.100 -0.020 0.000 1.022 64 T CB -0.246 68.618 68.868 -0.005 0.000 1.009 64 T HN 1.246 nan 8.240 nan 0.000 0.535 68 N N 0.187 118.912 118.700 0.042 0.000 2.437 68 N HA 0.341 5.081 4.740 -0.000 0.000 0.243 68 N C 0.837 176.368 175.510 0.035 0.000 1.041 68 N CA -0.360 52.723 53.050 0.055 0.000 0.940 68 N CB 0.860 39.393 38.487 0.075 0.000 1.133 68 N HN 0.282 nan 8.380 nan 0.000 0.506 69 R N 3.497 123.973 120.500 -0.039 0.000 2.083 69 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 69 R C 0.849 177.042 176.300 -0.179 0.000 1.137 69 R CA 1.979 57.996 56.100 -0.138 0.000 0.951 69 R CB -0.767 29.367 30.300 -0.276 0.000 0.851 69 R HN 0.704 nan 8.270 nan 0.000 0.434 70 Y N 0.838 121.050 120.300 -0.146 0.000 2.139 70 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 70 Y C 2.230 178.093 175.900 -0.062 0.000 1.179 70 Y CA 2.123 60.048 58.100 -0.290 0.000 1.161 70 Y CB -0.239 37.910 38.460 -0.519 0.000 0.970 70 Y HN 0.281 nan 8.280 nan 0.000 0.511 71 E N -0.292 119.978 120.200 0.116 0.000 2.107 71 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 71 E C 2.250 178.899 176.600 0.082 0.000 0.982 71 E CA 0.700 57.162 56.400 0.104 0.000 0.809 71 E CB -0.350 29.404 29.700 0.090 0.000 0.756 71 E HN 0.456 nan 8.360 nan 0.000 0.459 72 L N 1.068 122.344 121.223 0.088 0.000 2.012 72 L HA -0.222 4.117 4.340 -0.000 0.000 0.210 72 L C 2.377 179.287 176.870 0.066 0.000 1.073 72 L CA 1.198 56.093 54.840 0.091 0.000 0.748 72 L CB -0.146 41.973 42.059 0.101 0.000 0.891 72 L HN 0.174 nan 8.230 nan 0.000 0.431 73 L N -0.672 120.602 121.223 0.086 0.000 2.083 73 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 73 L C 2.707 179.661 176.870 0.140 0.000 1.083 73 L CA 0.942 55.855 54.840 0.122 0.000 0.752 73 L CB -0.596 41.587 42.059 0.207 0.000 0.899 73 L HN 0.327 nan 8.230 nan 0.000 0.433 74 E N 0.759 121.071 120.200 0.186 0.000 2.017 74 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 74 E C 1.176 177.809 176.600 0.055 0.000 0.997 74 E CA 0.789 57.279 56.400 0.149 0.000 0.804 74 E CB 0.037 29.839 29.700 0.170 0.000 0.757 74 E HN 0.421 nan 8.360 nan 0.000 0.448 78 I N 1.081 121.654 120.570 0.005 0.000 2.113 78 I HA -0.214 3.956 4.170 -0.000 0.000 0.238 78 I C 2.968 179.097 176.117 0.020 0.000 1.070 78 I CA 1.552 62.859 61.300 0.011 0.000 1.332 78 I CB -0.362 37.645 38.000 0.011 0.000 1.044 78 I HN 0.405 nan 8.210 nan 0.000 0.402 79 A N 0.802 123.633 122.820 0.018 0.000 1.917 79 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 79 A C 2.290 179.889 177.584 0.024 0.000 1.182 79 A CA 1.662 53.718 52.037 0.032 0.000 0.633 79 A CB -0.969 18.035 19.000 0.006 0.000 0.819 79 A HN 0.438 nan 8.150 nan 0.000 0.448 80 L N 0.345 121.566 121.223 -0.003 0.000 2.291 80 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 80 L C 2.785 179.662 176.870 0.011 0.000 1.120 80 L CA 1.254 56.089 54.840 -0.007 0.000 0.799 80 L CB -0.263 41.780 42.059 -0.028 0.000 0.925 80 L HN 0.624 nan 8.230 nan 0.000 0.446 81 S N -1.154 114.555 115.700 0.014 0.000 2.489 81 S HA 0.026 4.496 4.470 -0.000 0.000 0.228 81 S C 1.065 175.684 174.600 0.033 0.000 0.995 81 S CA -0.138 58.072 58.200 0.016 0.000 0.934 81 S CB -0.126 63.080 63.200 0.009 0.000 0.771 81 S HN 0.179 nan 8.310 nan 0.000 0.522 82 R N 2.875 123.407 120.500 0.053 0.000 2.582 82 R HA 0.462 4.802 4.340 -0.000 0.000 0.271 82 R C -2.592 173.763 176.300 0.092 0.000 1.078 82 R CA -2.613 53.532 56.100 0.074 0.000 1.127 82 R CB -1.023 29.339 30.300 0.102 0.000 1.038 82 R HN 0.280 nan 8.270 nan 0.000 0.500 83 P HA 0.150 nan 4.420 nan 0.000 0.277 83 P C 0.493 177.886 177.300 0.156 0.000 1.240 83 P CA 0.146 63.302 63.100 0.093 0.000 0.798 83 P CB 0.998 32.734 31.700 0.060 0.000 0.979 84 G N 1.127 110.047 108.800 0.199 0.000 2.420 84 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.221 84 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.221 84 G C 0.155 175.358 174.900 0.505 0.000 1.117 84 G CA 0.106 45.431 45.100 0.376 0.000 0.657 84 G HN 0.743 nan 8.290 nan 0.000 0.512 85 V N 0.022 120.192 119.914 0.426 0.000 2.450 85 V HA 0.477 4.597 4.120 -0.000 0.000 0.281 85 V C 0.972 177.165 176.094 0.166 0.000 1.019 85 V CA 0.757 63.254 62.300 0.328 0.000 1.062 85 V CB 1.078 32.956 31.823 0.092 0.000 0.979 85 V HN 0.287 nan 8.190 nan 0.000 0.477 86 D N 4.067 124.558 120.400 0.152 0.000 2.213 86 D HA 0.257 4.897 4.640 -0.000 0.000 0.205 86 D C 0.911 177.212 176.300 0.001 0.000 0.961 86 D CA 1.656 55.718 54.000 0.104 0.000 0.853 86 D CB 0.924 41.817 40.800 0.154 0.000 0.967 86 D HN 0.904 nan 8.370 nan 0.000 0.496 87 G N -0.346 108.403 108.800 -0.086 0.000 2.428 87 G HA2 0.384 4.344 3.960 -0.000 0.000 0.304 87 G HA3 0.384 4.344 3.960 -0.000 0.000 0.304 87 G C -2.038 172.767 174.900 -0.158 0.000 1.303 87 G CA -0.302 44.736 45.100 -0.103 0.000 0.825 87 G HN 0.064 nan 8.290 nan 0.000 0.484 88 V N -0.193 119.648 119.914 -0.121 0.000 2.709 88 V HA 0.803 4.923 4.120 -0.000 0.000 0.308 88 V C -1.364 174.671 176.094 -0.098 0.000 1.062 88 V CA -0.894 61.337 62.300 -0.115 0.000 0.901 88 V CB 1.545 33.321 31.823 -0.077 0.000 1.003 88 V HN 1.260 nan 8.190 nan 0.000 0.425 89 L N 6.997 128.157 121.223 -0.105 0.000 2.282 89 L HA 1.072 5.412 4.340 -0.000 0.000 0.288 89 L C 0.042 176.888 176.870 -0.039 0.000 1.033 89 L CA 0.869 55.652 54.840 -0.095 0.000 0.807 89 L CB 0.941 42.913 42.059 -0.145 0.000 1.209 89 L HN 1.019 nan 8.230 nan 0.000 0.423 90 G N 1.720 110.528 108.800 0.013 0.000 2.559 90 G HA2 0.434 4.394 3.960 -0.000 0.000 0.291 90 G HA3 0.434 4.394 3.960 -0.000 0.000 0.291 90 G C -1.185 173.804 174.900 0.148 0.000 1.424 90 G CA -0.091 45.041 45.100 0.055 0.000 0.786 90 G HN 0.744 nan 8.290 nan 0.000 0.485 91 T N -0.718 113.899 114.554 0.104 0.000 2.849 91 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 91 T C -1.202 173.539 174.700 0.068 0.000 1.004 91 T CA -1.138 61.013 62.100 0.086 0.000 1.021 91 T CB 1.412 70.279 68.868 -0.001 0.000 1.013 91 T HN 0.090 nan 8.240 nan 0.000 0.527 92 P HA -0.126 nan 4.420 nan 0.000 0.217 92 P C 1.114 178.376 177.300 -0.064 0.000 1.148 92 P CA 1.193 64.084 63.100 -0.349 0.000 0.834 92 P CB 0.003 31.273 31.700 -0.715 0.000 0.783 93 D N -1.287 119.080 120.400 -0.055 0.000 2.183 93 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 93 D C 1.807 178.115 176.300 0.013 0.000 0.969 93 D CA 0.931 54.921 54.000 -0.018 0.000 0.842 93 D CB -0.854 39.927 40.800 -0.031 0.000 0.957 93 D HN 0.103 nan 8.370 nan 0.000 0.484 94 I N 1.022 121.610 120.570 0.031 0.000 2.277 94 I HA -0.131 4.039 4.170 -0.000 0.000 0.243 94 I C 2.413 178.564 176.117 0.057 0.000 1.094 94 I CA 0.413 61.737 61.300 0.040 0.000 1.393 94 I CB -0.421 37.607 38.000 0.047 0.000 1.078 94 I HN -0.015 nan 8.210 nan 0.000 0.417 95 I N 0.775 121.414 120.570 0.116 0.000 2.315 95 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 95 I C 2.160 178.334 176.117 0.096 0.000 1.117 95 I CA 1.278 62.658 61.300 0.134 0.000 1.404 95 I CB -1.315 36.892 38.000 0.345 0.000 1.071 95 I HN 0.208 nan 8.210 nan 0.000 0.419 96 D N 1.258 121.747 120.400 0.148 0.000 2.097 96 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 96 D C 1.752 178.081 176.300 0.048 0.000 0.989 96 D CA 1.317 55.398 54.000 0.134 0.000 0.827 96 D CB -0.184 40.685 40.800 0.114 0.000 0.966 96 D HN 0.327 nan 8.370 nan 0.000 0.456 97 D N 0.518 120.937 120.400 0.032 0.000 2.097 97 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 97 D C 2.475 178.769 176.300 -0.009 0.000 0.989 97 D CA 0.440 54.454 54.000 0.022 0.000 0.827 97 D CB -0.380 40.438 40.800 0.029 0.000 0.966 97 D HN 0.239 nan 8.370 nan 0.000 0.456 98 L N 0.947 122.151 121.223 -0.031 0.000 2.012 98 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 98 L C 2.672 179.466 176.870 -0.127 0.000 1.073 98 L CA 1.329 56.126 54.840 -0.071 0.000 0.748 98 L CB -0.573 41.441 42.059 -0.076 0.000 0.891 98 L HN -0.022 nan 8.230 nan 0.000 0.431 99 A N -0.065 122.633 122.820 -0.203 0.000 1.940 99 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 99 A C 2.473 179.968 177.584 -0.147 0.000 1.176 99 A CA 1.882 53.734 52.037 -0.309 0.000 0.631 99 A CB -0.643 17.981 19.000 -0.626 0.000 0.814 99 A HN 0.440 nan 8.150 nan 0.000 0.446 100 A N -1.126 121.652 122.820 -0.070 0.000 1.970 100 A HA 0.195 4.514 4.320 -0.000 0.000 0.216 100 A C 1.645 179.204 177.584 -0.041 0.000 1.170 100 A CA 1.091 53.113 52.037 -0.026 0.000 0.645 100 A CB -0.324 18.682 19.000 0.011 0.000 0.816 100 A HN 0.365 nan 8.150 nan 0.000 0.447 101 L N -0.175 121.012 121.223 -0.060 0.000 2.610 101 L HA 0.175 4.515 4.340 -0.000 0.000 0.232 101 L C 1.697 178.517 176.870 -0.083 0.000 1.149 101 L CA 0.859 55.649 54.840 -0.083 0.000 0.872 101 L CB -1.143 40.852 42.059 -0.106 0.000 0.992 101 L HN 0.571 nan 8.230 nan 0.000 0.447 102 G N -0.180 108.572 108.800 -0.079 0.000 2.283 102 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.280 102 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.280 102 G C 0.770 175.624 174.900 -0.077 0.000 1.029 102 G CA 0.658 45.713 45.100 -0.075 0.000 0.840 102 G HN 0.443 nan 8.290 nan 0.000 0.505 103 L N -1.368 119.802 121.223 -0.089 0.000 2.700 103 L HA 0.370 4.710 4.340 -0.000 0.000 0.234 103 L C 1.300 178.119 176.870 -0.085 0.000 1.156 103 L CA -0.286 54.507 54.840 -0.077 0.000 0.946 103 L CB 0.269 42.285 42.059 -0.071 0.000 1.216 103 L HN 0.148 nan 8.230 nan 0.000 0.493 104 L N -0.306 120.850 121.223 -0.113 0.000 3.017 104 L HA 0.302 4.642 4.340 -0.000 0.000 0.255 104 L C 0.071 176.887 176.870 -0.091 0.000 1.247 104 L CA 0.226 54.990 54.840 -0.126 0.000 1.038 104 L CB -0.148 41.775 42.059 -0.227 0.000 1.380 104 L HN 0.040 nan 8.230 nan 0.000 0.548 105 D N 0.660 121.024 120.400 -0.060 0.000 2.304 105 D HA 0.110 4.750 4.640 -0.000 0.000 0.250 105 D C 0.274 176.562 176.300 -0.021 0.000 1.107 105 D CA 0.078 54.057 54.000 -0.035 0.000 0.885 105 D CB 1.122 41.907 40.800 -0.026 0.000 1.192 105 D HN 0.109 nan 8.370 nan 0.000 0.436 106 D N 0.724 121.119 120.400 -0.009 0.000 2.911 106 D HA -0.160 4.480 4.640 -0.000 0.000 0.227 106 D C -0.173 176.129 176.300 0.003 0.000 1.164 106 D CA 1.034 55.035 54.000 0.002 0.000 0.782 106 D CB -0.219 40.583 40.800 0.003 0.000 1.094 106 D HN 0.316 nan 8.370 nan 0.000 0.425 107 K N 0.274 120.670 120.400 -0.007 0.000 2.267 107 K HA 0.490 4.810 4.320 -0.000 0.000 0.246 107 K C 0.381 176.979 176.600 -0.003 0.000 0.954 107 K CA -0.889 55.392 56.287 -0.010 0.000 0.824 107 K CB 1.915 34.394 32.500 -0.036 0.000 1.167 107 K HN -0.058 nan 8.250 nan 0.000 0.431 108 I N 2.930 123.500 120.570 -0.001 0.000 2.301 108 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 108 I C -0.002 176.108 176.117 -0.011 0.000 1.046 108 I CA -0.660 60.646 61.300 0.011 0.000 1.282 108 I CB 0.785 38.799 38.000 0.024 0.000 1.409 108 I HN 0.112 nan 8.210 nan 0.000 0.484 109 V N 7.898 127.818 119.914 0.010 0.000 2.432 109 V HA 0.320 4.440 4.120 -0.000 0.000 0.275 109 V C 0.258 176.344 176.094 -0.013 0.000 1.043 109 V CA -0.604 61.697 62.300 0.001 0.000 0.925 109 V CB 1.844 33.704 31.823 0.063 0.000 0.985 109 V HN 0.392 nan 8.190 nan 0.000 0.466 110 V N 4.201 124.079 119.914 -0.059 0.000 2.378 110 V HA 0.669 4.789 4.120 -0.000 0.000 0.288 110 V C 0.693 176.725 176.094 -0.103 0.000 1.016 110 V CA -0.390 61.856 62.300 -0.089 0.000 0.840 110 V CB 1.610 33.313 31.823 -0.200 0.000 0.994 110 V HN 0.948 nan 8.190 nan 0.000 0.431 111 G N 2.492 111.178 108.800 -0.190 0.000 2.348 111 G HA2 0.481 4.441 3.960 -0.000 0.000 0.312 111 G HA3 0.481 4.441 3.960 -0.000 0.000 0.312 111 G C -0.025 174.911 174.900 0.060 0.000 1.126 111 G CA -0.154 44.835 45.100 -0.186 0.000 0.865 111 G HN 0.641 nan 8.290 nan 0.000 0.474 115 R N 1.202 121.616 120.500 -0.142 0.000 2.538 115 R HA 0.356 4.696 4.340 -0.000 0.000 0.372 115 R C 1.588 177.881 176.300 -0.013 0.000 0.950 115 R CA 0.372 56.431 56.100 -0.069 0.000 1.168 115 R CB 0.085 30.358 30.300 -0.046 0.000 1.542 115 R HN 0.830 nan 8.270 nan 0.000 0.536 116 G N 0.079 108.876 108.800 -0.005 0.000 2.442 116 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 116 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 116 G C 0.894 175.903 174.900 0.182 0.000 1.141 116 G CA 0.806 45.956 45.100 0.084 0.000 0.763 116 G HN 0.343 nan 8.290 nan 0.000 0.554 117 G N 0.758 109.623 108.800 0.108 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 0.250 175.157 174.900 0.011 0.000 0.734 117 G CA -0.602 44.556 45.100 0.098 0.000 2.065 117 G HN 0.353 nan 8.290 nan 0.000 0.580 118 L N 0.665 121.903 121.223 0.025 0.000 2.514 118 L HA 0.102 4.442 4.340 -0.000 0.000 0.280 118 L C 1.510 178.309 176.870 -0.119 0.000 1.223 118 L CA -0.296 54.520 54.840 -0.040 0.000 0.864 118 L CB 0.494 42.550 42.059 -0.005 0.000 1.118 118 L HN 0.399 nan 8.230 nan 0.000 0.494 119 R N 2.027 122.478 120.500 -0.081 0.000 2.484 119 R HA 0.119 4.459 4.340 -0.000 0.000 0.293 119 R C 0.986 177.228 176.300 -0.095 0.000 1.023 119 R CA 0.967 57.015 56.100 -0.087 0.000 1.037 119 R CB 0.146 30.410 30.300 -0.059 0.000 0.951 119 R HN 0.915 nan 8.270 nan 0.000 0.418 120 G N 2.059 110.805 108.800 -0.089 0.000 2.179 120 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 120 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 120 G C 0.027 174.866 174.900 -0.102 0.000 0.977 120 G CA 0.159 45.224 45.100 -0.059 0.000 0.641 120 G HN 0.912 nan 8.290 nan 0.000 0.533 121 A N 0.404 123.079 122.820 -0.241 0.000 2.340 121 A HA 0.760 5.080 4.320 -0.000 0.000 0.268 121 A C 1.679 179.086 177.584 -0.295 0.000 1.100 121 A CA 1.079 52.800 52.037 -0.527 0.000 0.803 121 A CB 0.646 18.836 19.000 -1.350 0.000 1.043 121 A HN 1.584 nan 8.150 nan 0.000 0.488 122 S N 0.652 116.208 115.700 -0.240 0.000 2.474 122 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 122 S C 0.713 175.375 174.600 0.103 0.000 0.997 122 S CA 1.442 59.617 58.200 -0.042 0.000 0.949 122 S CB -0.585 62.603 63.200 -0.019 0.000 0.766 122 S HN 1.176 nan 8.310 nan 0.000 0.517 123 F N 2.055 122.093 119.950 0.148 0.000 2.684 123 F HA 0.521 5.048 4.527 -0.000 0.000 0.298 123 F C 0.331 176.216 175.800 0.142 0.000 1.120 123 F CA -1.641 56.443 58.000 0.140 0.000 1.332 123 F CB -0.853 38.194 39.000 0.077 0.000 0.986 123 F HN 0.265 nan 8.300 nan 0.000 0.524 127 D N 1.795 122.263 120.400 0.112 0.000 2.541 127 D HA 0.097 4.737 4.640 -0.000 0.000 0.231 127 D C 0.314 176.638 176.300 0.040 0.000 1.163 127 D CA 0.055 54.092 54.000 0.061 0.000 1.077 127 D CB 0.102 40.906 40.800 0.007 0.000 1.110 127 D HN 0.335 nan 8.370 nan 0.000 0.499 128 R N 1.138 121.683 120.500 0.075 0.000 2.694 128 R HA 0.065 4.405 4.340 -0.000 0.000 0.268 128 R C 0.011 176.334 176.300 0.039 0.000 1.061 128 R CA -0.114 56.056 56.100 0.116 0.000 1.133 128 R CB 0.496 30.851 30.300 0.090 0.000 1.020 128 R HN 0.311 nan 8.270 nan 0.000 0.475 129 Y N 0.996 121.315 120.300 0.031 0.000 2.585 129 Y HA 0.017 4.567 4.550 -0.000 0.000 0.354 129 Y C 1.323 177.239 175.900 0.026 0.000 1.024 129 Y CA 0.094 58.215 58.100 0.034 0.000 1.321 129 Y CB 0.650 39.134 38.460 0.040 0.000 1.151 129 Y HN 0.684 nan 8.280 nan 0.000 0.525 130 T N -2.011 112.565 114.554 0.036 0.000 3.044 130 T HA 0.338 4.688 4.350 -0.000 0.000 0.260 130 T C 1.054 175.754 174.700 0.001 0.000 1.019 130 T CA 0.288 62.403 62.100 0.024 0.000 0.921 130 T CB 0.337 69.206 68.868 0.002 0.000 1.053 130 T HN 0.635 nan 8.240 nan 0.000 0.533 131 G N 0.215 109.019 108.800 0.006 0.000 3.434 131 G HA2 0.507 4.467 3.960 -0.000 0.000 0.197 131 G HA3 0.507 4.467 3.960 -0.000 0.000 0.197 131 G C -0.953 173.949 174.900 0.003 0.000 1.559 131 G CA -0.902 44.179 45.100 -0.031 0.000 0.852 131 G HN 0.267 nan 8.290 nan 0.000 0.682 132 Y N 1.930 122.251 120.300 0.034 0.000 2.480 132 Y HA 0.265 4.815 4.550 -0.000 0.000 0.338 132 Y C 0.713 176.656 175.900 0.072 0.000 1.220 132 Y CA 0.183 58.307 58.100 0.040 0.000 1.430 132 Y CB 0.660 39.141 38.460 0.035 0.000 1.311 132 Y HN 0.576 nan 8.280 nan 0.000 0.575 133 N N -1.287 117.567 118.700 0.257 0.000 2.380 133 N HA 0.295 5.035 4.740 -0.000 0.000 0.290 133 N C -0.046 175.534 175.510 0.116 0.000 1.236 133 N CA -0.839 52.310 53.050 0.166 0.000 0.780 133 N CB 0.762 39.314 38.487 0.108 0.000 1.438 133 N HN 0.258 nan 8.380 nan 0.000 0.491 134 V N 0.027 119.979 119.914 0.063 0.000 2.324 134 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 134 V C 2.433 178.526 176.094 -0.001 0.000 1.060 134 V CA 2.512 64.820 62.300 0.013 0.000 1.042 134 V CB -0.938 30.878 31.823 -0.013 0.000 0.650 134 V HN 0.883 nan 8.190 nan 0.000 0.450 135 S N 0.441 116.145 115.700 0.006 0.000 2.359 135 S HA -0.165 4.305 4.470 -0.000 0.000 0.223 135 S C 1.519 176.117 174.600 -0.003 0.000 1.039 135 S CA 1.639 59.836 58.200 -0.006 0.000 1.042 135 S CB -0.466 62.733 63.200 -0.002 0.000 0.915 135 S HN 0.844 nan 8.310 nan 0.000 0.439 139 D N 0.827 121.180 120.400 -0.077 0.000 2.117 139 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 139 D C 1.949 178.172 176.300 -0.128 0.000 0.987 139 D CA 1.979 55.930 54.000 -0.082 0.000 0.829 139 D CB 0.157 40.917 40.800 -0.067 0.000 0.961 139 D HN 0.255 nan 8.370 nan 0.000 0.460 140 R N -0.966 119.411 120.500 -0.206 0.000 2.153 140 R HA 0.215 4.555 4.340 -0.000 0.000 0.218 140 R C 1.395 177.495 176.300 -0.334 0.000 1.072 140 R CA 1.152 57.000 56.100 -0.419 0.000 0.990 140 R CB 0.066 29.948 30.300 -0.696 0.000 0.889 140 R HN 0.280 nan 8.270 nan 0.000 0.452 141 G N -0.182 108.516 108.800 -0.170 0.000 2.134 141 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.209 141 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.209 141 G C 0.040 174.949 174.900 0.016 0.000 0.993 141 G CA 0.077 45.152 45.100 -0.043 0.000 0.669 141 G HN 0.465 nan 8.290 nan 0.000 0.519 142 V N -1.702 118.179 119.914 -0.055 0.000 2.843 142 V HA 0.570 4.690 4.120 -0.000 0.000 0.305 142 V C 1.060 177.134 176.094 -0.034 0.000 1.065 142 V CA 1.111 63.401 62.300 -0.018 0.000 1.116 142 V CB 1.089 32.792 31.823 -0.200 0.000 0.968 142 V HN 0.185 nan 8.190 nan 0.000 0.487 143 D N 2.094 122.495 120.400 0.003 0.000 2.346 143 D HA 0.251 4.891 4.640 -0.000 0.000 0.206 143 D C -0.323 175.958 176.300 -0.032 0.000 1.001 143 D CA 0.799 54.792 54.000 -0.012 0.000 0.871 143 D CB 0.166 40.981 40.800 0.025 0.000 0.943 143 D HN 0.494 nan 8.370 nan 0.000 0.518 144 F N 0.110 119.969 119.950 -0.151 0.000 2.619 144 F HA 0.619 5.146 4.527 -0.000 0.000 0.308 144 F C -1.303 174.396 175.800 -0.168 0.000 1.097 144 F CA -1.611 56.282 58.000 -0.179 0.000 0.953 144 F CB 1.620 40.477 39.000 -0.237 0.000 1.287 144 F HN -0.200 nan 8.300 nan 0.000 0.446 145 A N 3.352 126.341 122.820 0.282 0.000 2.340 145 A HA 0.830 5.150 4.320 -0.000 0.000 0.331 145 A C -1.358 176.321 177.584 0.159 0.000 1.140 145 A CA -0.659 51.457 52.037 0.133 0.000 0.801 145 A CB 1.569 20.625 19.000 0.092 0.000 1.234 145 A HN 0.689 nan 8.150 nan 0.000 0.469 146 K N 0.143 120.585 120.400 0.071 0.000 2.464 146 K HA 0.782 5.102 4.320 -0.000 0.000 0.253 146 K C -1.105 175.522 176.600 0.044 0.000 0.933 146 K CA -0.054 56.251 56.287 0.029 0.000 0.801 146 K CB 1.872 34.331 32.500 -0.070 0.000 1.271 146 K HN 0.467 nan 8.250 nan 0.000 0.430 147 T N 2.980 117.561 114.554 0.046 0.000 2.909 147 T HA 0.400 4.750 4.350 -0.000 0.000 0.299 147 T C -1.435 173.270 174.700 0.008 0.000 1.073 147 T CA -0.829 61.292 62.100 0.035 0.000 0.999 147 T CB 0.990 69.946 68.868 0.147 0.000 1.098 147 T HN 0.578 nan 8.240 nan 0.000 0.477 148 L N 3.160 124.367 121.223 -0.027 0.000 2.280 148 L HA 0.645 4.985 4.340 -0.000 0.000 0.287 148 L C -1.129 175.761 176.870 0.034 0.000 1.023 148 L CA -0.688 54.157 54.840 0.008 0.000 0.819 148 L CB 0.928 42.980 42.059 -0.012 0.000 1.212 148 L HN 0.449 nan 8.230 nan 0.000 0.420 149 V N 5.712 125.665 119.914 0.066 0.000 2.266 149 V HA 0.383 4.503 4.120 -0.000 0.000 0.266 149 V C 0.176 176.327 176.094 0.096 0.000 1.036 149 V CA -0.604 61.741 62.300 0.075 0.000 0.828 149 V CB 0.826 32.689 31.823 0.068 0.000 1.081 149 V HN 0.718 nan 8.190 nan 0.000 0.449 150 R N 3.487 124.044 120.500 0.095 0.000 2.265 150 R HA 0.599 4.939 4.340 -0.000 0.000 0.314 150 R C -0.635 175.697 176.300 0.055 0.000 1.053 150 R CA -0.264 55.895 56.100 0.097 0.000 0.931 150 R CB 1.404 31.721 30.300 0.027 0.000 1.024 150 R HN 0.556 nan 8.270 nan 0.000 0.457 151 I N 2.825 123.431 120.570 0.060 0.000 2.337 151 I HA 0.156 4.326 4.170 -0.000 0.000 0.285 151 I C -0.224 175.906 176.117 0.021 0.000 1.041 151 I CA -0.258 61.067 61.300 0.042 0.000 1.199 151 I CB 1.179 39.208 38.000 0.047 0.000 1.370 151 I HN 0.552 nan 8.210 nan 0.000 0.470 152 N N 6.208 124.915 118.700 0.012 0.000 2.546 152 N HA 0.324 5.064 4.740 -0.000 0.000 0.238 152 N C 1.015 176.557 175.510 0.052 0.000 0.984 152 N CA -0.484 52.569 53.050 0.005 0.000 0.935 152 N CB 0.927 39.389 38.487 -0.042 0.000 1.122 152 N HN 0.610 nan 8.380 nan 0.000 0.510 153 L N 1.801 123.054 121.223 0.050 0.000 2.261 153 L HA -0.160 4.180 4.340 -0.000 0.000 0.216 153 L C 1.961 178.877 176.870 0.075 0.000 1.114 153 L CA 1.004 55.878 54.840 0.057 0.000 0.777 153 L CB -0.368 41.719 42.059 0.046 0.000 0.910 153 L HN 0.610 nan 8.230 nan 0.000 0.440 154 S N -3.196 112.568 115.700 0.106 0.000 2.557 154 S HA 0.055 4.525 4.470 -0.000 0.000 0.223 154 S C 0.392 175.089 174.600 0.161 0.000 0.969 154 S CA -0.525 57.750 58.200 0.125 0.000 0.927 154 S CB 0.044 63.329 63.200 0.142 0.000 0.806 154 S HN 0.230 nan 8.310 nan 0.000 0.489 155 D N 1.219 121.728 120.400 0.182 0.000 2.440 155 D HA 0.580 5.220 4.640 -0.000 0.000 0.239 155 D C 0.954 177.340 176.300 0.143 0.000 1.084 155 D CA -0.216 53.914 54.000 0.217 0.000 0.843 155 D CB 1.787 42.808 40.800 0.370 0.000 1.097 155 D HN 0.125 nan 8.370 nan 0.000 0.531 156 A N 3.073 125.960 122.820 0.111 0.000 2.084 156 A HA -0.098 4.222 4.320 -0.000 0.000 0.221 156 A C 1.966 179.603 177.584 0.089 0.000 1.161 156 A CA 1.809 53.896 52.037 0.083 0.000 0.653 156 A CB -0.488 18.550 19.000 0.064 0.000 0.802 156 A HN 0.635 nan 8.150 nan 0.000 0.457 157 G N -1.299 107.573 108.800 0.120 0.000 2.470 157 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 157 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 157 G C 1.437 176.397 174.900 0.101 0.000 1.121 157 G CA 1.496 46.669 45.100 0.122 0.000 0.766 157 G HN 0.445 nan 8.290 nan 0.000 0.553 158 T N 1.514 116.124 114.554 0.092 0.000 2.788 158 T HA 0.025 4.375 4.350 -0.000 0.000 0.268 158 T C 2.823 177.557 174.700 0.058 0.000 1.044 158 T CA 1.308 63.451 62.100 0.071 0.000 1.139 158 T CB -0.312 68.593 68.868 0.063 0.000 0.867 158 T HN 0.395 nan 8.240 nan 0.000 0.454 159 A N 2.688 125.539 122.820 0.052 0.000 1.849 159 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 159 A C 0.472 178.069 177.584 0.022 0.000 1.202 159 A CA 1.720 53.778 52.037 0.034 0.000 0.629 159 A CB -1.712 17.307 19.000 0.032 0.000 0.834 159 A HN 0.424 nan 8.150 nan 0.000 0.447 160 P HA -0.100 nan 4.420 nan 0.000 0.222 160 P C 1.170 178.485 177.300 0.024 0.000 1.147 160 P CA 1.719 64.827 63.100 0.014 0.000 0.790 160 P CB -0.386 31.332 31.700 0.031 0.000 0.780 161 T N 0.397 114.988 114.554 0.061 0.000 2.857 161 T HA -0.000 4.350 4.350 -0.000 0.000 0.266 161 T C 1.963 176.710 174.700 0.078 0.000 1.048 161 T CA 0.819 62.982 62.100 0.105 0.000 1.139 161 T CB -0.629 68.303 68.868 0.106 0.000 0.874 161 T HN 0.069 nan 8.240 nan 0.000 0.455 162 L N 0.733 121.978 121.223 0.037 0.000 2.017 162 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 162 L C 2.791 179.635 176.870 -0.042 0.000 1.073 162 L CA 1.511 56.361 54.840 0.017 0.000 0.745 162 L CB -0.472 41.596 42.059 0.015 0.000 0.894 162 L HN 0.318 nan 8.230 nan 0.000 0.432 163 E N 0.334 120.476 120.200 -0.097 0.000 2.072 163 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 163 E C 2.197 178.512 176.600 -0.474 0.000 0.985 163 E CA 1.156 57.402 56.400 -0.256 0.000 0.801 163 E CB 0.013 29.570 29.700 -0.238 0.000 0.750 163 E HN 0.439 nan 8.360 nan 0.000 0.452 164 A N 0.055 122.693 122.820 -0.304 0.000 1.969 164 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 164 A C 2.336 179.685 177.584 -0.391 0.000 1.169 164 A CA 1.775 53.590 52.037 -0.371 0.000 0.635 164 A CB -0.731 18.166 19.000 -0.171 0.000 0.810 164 A HN 0.310 nan 8.150 nan 0.000 0.445 165 T N 0.191 114.682 114.554 -0.106 0.000 2.821 165 T HA 0.025 4.375 4.350 -0.000 0.000 0.267 165 T C 2.227 176.920 174.700 -0.012 0.000 1.046 165 T CA 1.372 63.493 62.100 0.035 0.000 1.139 165 T CB -0.369 68.583 68.868 0.141 0.000 0.871 165 T HN 0.578 nan 8.240 nan 0.000 0.454 166 A N 1.364 124.160 122.820 -0.039 0.000 1.902 166 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 166 A C 2.044 179.695 177.584 0.111 0.000 1.181 166 A CA 1.612 53.666 52.037 0.028 0.000 0.623 166 A CB -0.793 18.220 19.000 0.021 0.000 0.818 166 A HN 0.478 nan 8.150 nan 0.000 0.443 167 H N -0.158 118.857 119.070 -0.092 0.000 2.389 167 H HA 0.072 4.628 4.556 -0.000 0.000 0.299 167 H C 2.474 177.728 175.328 -0.124 0.000 1.081 167 H CA 0.982 56.964 56.048 -0.110 0.000 1.345 167 H CB -0.755 28.921 29.762 -0.144 0.000 1.393 167 H HN 0.500 nan 8.280 nan 0.000 0.520 168 A N 0.451 123.238 122.820 -0.054 0.000 1.902 168 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 168 A C 2.729 180.327 177.584 0.023 0.000 1.181 168 A CA 1.773 53.778 52.037 -0.054 0.000 0.623 168 A CB -0.851 18.115 19.000 -0.056 0.000 0.818 168 A HN 0.245 nan 8.150 nan 0.000 0.443 169 V N 0.803 120.745 119.914 0.048 0.000 2.427 169 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 169 V C 2.159 178.277 176.094 0.040 0.000 1.051 169 V CA 2.128 64.467 62.300 0.064 0.000 1.048 169 V CB -1.233 30.639 31.823 0.080 0.000 0.666 169 V HN 0.635 nan 8.190 nan 0.000 0.456 170 N N 0.013 118.732 118.700 0.032 0.000 2.036 170 N HA -0.245 4.495 4.740 -0.000 0.000 0.195 170 N C 1.867 177.362 175.510 -0.024 0.000 1.037 170 N CA 1.778 54.831 53.050 0.005 0.000 0.855 170 N CB -0.173 38.305 38.487 -0.015 0.000 1.033 170 N HN 0.599 nan 8.380 nan 0.000 0.423 171 E N 0.670 120.851 120.200 -0.031 0.000 2.077 171 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 171 E C 2.148 178.712 176.600 -0.060 0.000 0.989 171 E CA 0.925 57.297 56.400 -0.047 0.000 0.800 171 E CB -0.096 29.581 29.700 -0.039 0.000 0.746 171 E HN 0.385 nan 8.360 nan 0.000 0.452 172 A N 1.632 124.427 122.820 -0.041 0.000 1.877 172 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 172 A C 2.412 179.903 177.584 -0.155 0.000 1.186 172 A CA 1.776 53.773 52.037 -0.068 0.000 0.620 172 A CB -0.692 18.307 19.000 -0.002 0.000 0.822 172 A HN 0.293 nan 8.150 nan 0.000 0.443 173 A N -0.115 122.647 122.820 -0.098 0.000 1.877 173 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 173 A C 2.509 179.954 177.584 -0.232 0.000 1.186 173 A CA 2.168 54.118 52.037 -0.145 0.000 0.620 173 A CB -1.107 17.914 19.000 0.036 0.000 0.822 173 A HN 1.150 nan 8.150 nan 0.000 0.443 174 A N -0.569 122.172 122.820 -0.132 0.000 2.024 174 A HA 0.196 4.516 4.320 -0.000 0.000 0.220 174 A C 2.167 179.657 177.584 -0.158 0.000 1.164 174 A CA 1.901 53.867 52.037 -0.117 0.000 0.643 174 A CB -0.632 18.322 19.000 -0.077 0.000 0.806 174 A HN 1.136 nan 8.150 nan 0.000 0.451 175 A N -2.026 120.676 122.820 -0.197 0.000 2.308 175 A HA 0.337 4.657 4.320 -0.000 0.000 0.217 175 A C 0.841 178.246 177.584 -0.298 0.000 1.216 175 A CA 0.612 52.534 52.037 -0.192 0.000 0.864 175 A CB -0.309 18.604 19.000 -0.144 0.000 0.902 175 A HN 0.525 nan 8.150 nan 0.000 0.499 176 Q N -1.916 117.560 119.800 -0.541 0.000 2.475 176 Q HA -0.206 4.134 4.340 -0.000 0.000 0.280 176 Q C -0.562 175.030 176.000 -0.680 0.000 1.234 176 Q CA 0.644 55.853 55.803 -0.990 0.000 0.873 176 Q CB -1.711 26.757 28.738 -0.451 0.000 1.256 176 Q HN 0.552 nan 8.270 nan 0.000 0.475 177 L N 0.286 121.208 121.223 -0.502 0.000 2.280 177 L HA 0.497 4.837 4.340 -0.000 0.000 0.287 177 L C -2.395 174.374 176.870 -0.167 0.000 1.023 177 L CA -1.849 52.839 54.840 -0.252 0.000 0.819 177 L CB 1.125 43.079 42.059 -0.174 0.000 1.212 177 L HN -0.237 nan 8.230 nan 0.000 0.420 178 P HA 0.146 nan 4.420 nan 0.000 0.264 178 P C -0.636 176.529 177.300 -0.226 0.000 1.183 178 P CA 0.472 63.385 63.100 -0.312 0.000 0.763 178 P CB 0.628 31.614 31.700 -1.190 0.000 0.807 182 E N 5.526 125.710 120.200 -0.026 0.000 2.070 182 E HA 0.380 4.730 4.350 -0.000 0.000 0.261 182 E C -2.491 174.024 176.600 -0.142 0.000 0.926 182 E CA -1.612 54.723 56.400 -0.109 0.000 0.760 182 E CB 1.380 31.046 29.700 -0.057 0.000 1.133 182 E HN 0.208 nan 8.360 nan 0.000 0.420 183 P HA 0.397 nan 4.420 nan 0.000 0.282 183 P C -0.917 176.147 177.300 -0.395 0.000 1.259 183 P CA -0.354 62.636 63.100 -0.183 0.000 0.826 183 P CB 1.197 32.827 31.700 -0.117 0.000 1.064 187 N N -0.543 118.052 118.700 -0.176 0.000 2.357 187 N HA 0.575 5.315 4.740 -0.000 0.000 0.284 187 N C -1.886 173.516 175.510 -0.179 0.000 1.236 187 N CA -0.673 52.307 53.050 -0.117 0.000 0.774 187 N CB 0.991 39.467 38.487 -0.019 0.000 1.534 187 N HN 0.595 nan 8.380 nan 0.000 0.478 188 W N 0.996 122.287 121.300 -0.014 0.000 2.331 188 W HA 0.540 5.200 4.660 0.000 0.000 0.306 188 W C -0.730 175.778 176.519 -0.018 0.000 1.162 188 W CA -0.469 56.864 57.345 -0.020 0.000 1.232 188 W CB 0.853 30.304 29.460 -0.015 0.000 1.235 188 W HN 0.011 nan 8.180 nan 0.000 0.479 189 V N 5.603 125.642 119.914 0.208 0.000 2.447 189 V HA 0.192 4.312 4.120 -0.000 0.000 0.292 189 V C -0.291 175.870 176.094 0.113 0.000 1.021 189 V CA -1.306 61.065 62.300 0.119 0.000 0.850 189 V CB 1.216 33.068 31.823 0.048 0.000 1.005 189 V HN 0.724 nan 8.190 nan 0.000 0.426 190 N N 3.737 122.494 118.700 0.096 0.000 2.758 190 N HA -0.196 4.543 4.740 -0.000 0.000 0.248 190 N C 1.157 176.721 175.510 0.089 0.000 1.076 190 N CA 1.382 54.472 53.050 0.067 0.000 0.696 190 N CB -1.121 37.392 38.487 0.043 0.000 0.979 190 N HN 1.609 nan 8.380 nan 0.000 0.550 191 G N -1.258 107.622 108.800 0.134 0.000 2.168 191 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.263 191 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.263 191 G C -0.013 175.087 174.900 0.332 0.000 0.977 191 G CA 1.177 46.364 45.100 0.145 0.000 0.659 191 G HN 0.596 nan 8.290 nan 0.000 0.533 192 K N -0.685 119.918 120.400 0.338 0.000 2.385 192 K HA 0.647 4.967 4.320 -0.000 0.000 0.248 192 K C -0.358 176.249 176.600 0.010 0.000 0.955 192 K CA -1.043 55.369 56.287 0.208 0.000 0.816 192 K CB 2.921 35.458 32.500 0.062 0.000 1.250 192 K HN -0.000 nan 8.250 nan 0.000 0.434 193 V N 2.608 122.344 119.914 -0.297 0.000 2.432 193 V HA 0.195 4.315 4.120 -0.000 0.000 0.271 193 V C -0.246 175.662 176.094 -0.311 0.000 1.046 193 V CA -0.598 61.376 62.300 -0.543 0.000 0.945 193 V CB 0.955 32.357 31.823 -0.702 0.000 0.992 193 V HN 0.553 nan 8.190 nan 0.000 0.471 194 V N 2.765 122.521 119.914 -0.263 0.000 2.487 194 V HA 0.644 4.764 4.120 -0.000 0.000 0.298 194 V C -0.240 175.725 176.094 -0.215 0.000 1.028 194 V CA -1.050 61.131 62.300 -0.199 0.000 0.860 194 V CB 1.787 33.541 31.823 -0.116 0.000 0.991 194 V HN 0.699 nan 8.190 nan 0.000 0.427 195 N N 3.060 121.597 118.700 -0.271 0.000 2.520 195 N HA 0.184 4.924 4.740 -0.000 0.000 0.273 195 N C -0.475 174.964 175.510 -0.119 0.000 1.155 195 N CA -0.015 52.865 53.050 -0.284 0.000 0.967 195 N CB 1.166 39.247 38.487 -0.678 0.000 1.092 195 N HN 0.895 nan 8.380 nan 0.000 0.457 196 D N 2.484 122.870 120.400 -0.023 0.000 2.365 196 D HA 0.091 4.731 4.640 -0.000 0.000 0.237 196 D C 0.502 176.850 176.300 0.080 0.000 1.190 196 D CA -0.216 53.797 54.000 0.022 0.000 0.867 196 D CB 0.433 41.250 40.800 0.029 0.000 1.050 196 D HN 0.416 nan 8.370 nan 0.000 0.491 197 L N 2.821 124.084 121.223 0.066 0.000 2.653 197 L HA 0.048 4.388 4.340 -0.000 0.000 0.232 197 L C 1.102 178.016 176.870 0.074 0.000 1.169 197 L CA -0.231 54.670 54.840 0.101 0.000 0.951 197 L CB -0.379 41.735 42.059 0.091 0.000 1.181 197 L HN 0.277 nan 8.230 nan 0.000 0.460 198 S N -1.955 113.778 115.700 0.056 0.000 2.576 198 S HA 0.068 4.538 4.470 -0.000 0.000 0.276 198 S C 1.352 175.979 174.600 0.045 0.000 1.339 198 S CA -0.362 57.864 58.200 0.043 0.000 1.039 198 S CB 1.324 64.543 63.200 0.033 0.000 0.902 198 S HN 0.175 nan 8.310 nan 0.000 0.516 199 T N 1.940 116.517 114.554 0.038 0.000 2.653 199 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 199 T C 1.161 175.878 174.700 0.028 0.000 1.035 199 T CA 2.006 64.127 62.100 0.034 0.000 1.154 199 T CB -0.641 68.245 68.868 0.030 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 0.026 0.000 2.178 200 D HA 0.014 4.654 4.640 -0.000 0.000 0.202 200 D C 2.350 178.665 176.300 0.024 0.000 0.974 200 D CA 1.097 55.110 54.000 0.022 0.000 0.841 200 D CB -0.290 40.522 40.800 0.020 0.000 0.953 200 D HN 0.441 nan 8.370 nan 0.000 0.478 201 A N 0.707 123.547 122.820 0.033 0.000 1.898 201 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 201 A C 2.547 180.155 177.584 0.040 0.000 1.181 201 A CA 0.928 52.989 52.037 0.041 0.000 0.620 201 A CB -0.673 18.359 19.000 0.053 0.000 0.819 201 A HN 0.121 nan 8.150 nan 0.000 0.442 202 V N 0.355 120.293 119.914 0.039 0.000 2.343 202 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 202 V C 2.419 178.508 176.094 -0.008 0.000 1.051 202 V CA 2.053 64.360 62.300 0.012 0.000 1.036 202 V CB -0.715 31.113 31.823 0.008 0.000 0.654 202 V HN 0.566 nan 8.190 nan 0.000 0.451 203 I N -0.375 120.197 120.570 0.002 0.000 2.226 203 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 203 I C 2.677 178.794 176.117 -0.001 0.000 1.100 203 I CA 1.888 63.187 61.300 -0.002 0.000 1.374 203 I CB -0.374 37.628 38.000 0.004 0.000 1.057 203 I HN 0.386 nan 8.210 nan 0.000 0.413 204 Q N 0.673 120.477 119.800 0.008 0.000 2.124 204 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 204 Q C 2.337 178.343 176.000 0.009 0.000 0.977 204 Q CA 2.197 58.007 55.803 0.011 0.000 0.850 204 Q CB 0.022 28.770 28.738 0.018 0.000 0.901 204 Q HN 0.602 nan 8.270 nan 0.000 0.429 205 S N -1.035 114.669 115.700 0.006 0.000 2.402 205 S HA -0.089 4.381 4.470 -0.000 0.000 0.229 205 S C 1.921 176.511 174.600 -0.016 0.000 1.021 205 S CA 1.155 59.355 58.200 0.000 0.000 0.974 205 S CB -0.468 62.729 63.200 -0.006 0.000 0.800 205 S HN 0.232 nan 8.310 nan 0.000 0.484 206 V N 2.559 122.458 119.914 -0.026 0.000 2.358 206 V HA -0.050 4.070 4.120 -0.000 0.000 0.246 206 V C 3.172 179.258 176.094 -0.012 0.000 1.047 206 V CA 1.560 63.843 62.300 -0.028 0.000 1.035 206 V CB -1.499 30.304 31.823 -0.034 0.000 0.658 206 V HN 0.660 nan 8.190 nan 0.000 0.452 207 A N -0.206 122.610 122.820 -0.007 0.000 1.978 207 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 207 A C 2.174 179.762 177.584 0.005 0.000 1.170 207 A CA 1.887 53.923 52.037 -0.001 0.000 0.636 207 A CB -0.489 18.512 19.000 0.001 0.000 0.810 207 A HN 0.532 nan 8.150 nan 0.000 0.448 208 I N -0.747 119.827 120.570 0.008 0.000 2.235 208 I HA -0.169 4.001 4.170 -0.000 0.000 0.241 208 I C 2.987 179.114 176.117 0.018 0.000 1.085 208 I CA 0.883 62.192 61.300 0.014 0.000 1.378 208 I CB -0.398 37.613 38.000 0.018 0.000 1.076 208 I HN 0.327 nan 8.210 nan 0.000 0.415 209 A N 0.954 123.782 122.820 0.015 0.000 1.908 209 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 209 A C 2.526 180.127 177.584 0.028 0.000 1.181 209 A CA 1.951 54.002 52.037 0.023 0.000 0.627 209 A CB -0.939 18.069 19.000 0.012 0.000 0.818 209 A HN 0.435 nan 8.150 nan 0.000 0.445 210 A N -0.695 122.136 122.820 0.018 0.000 1.978 210 A HA 0.073 4.393 4.320 -0.000 0.000 0.220 210 A C 2.188 179.786 177.584 0.023 0.000 1.170 210 A CA 1.842 53.890 52.037 0.018 0.000 0.636 210 A CB -1.117 17.885 19.000 0.003 0.000 0.810 210 A HN 0.854 nan 8.150 nan 0.000 0.448 211 G N -1.118 107.695 108.800 0.021 0.000 2.985 211 G HA2 0.354 4.314 3.960 -0.000 0.000 0.209 211 G HA3 0.354 4.314 3.960 -0.000 0.000 0.209 211 G C 0.405 175.323 174.900 0.030 0.000 1.165 211 G CA -0.308 44.806 45.100 0.023 0.000 0.776 211 G HN 0.396 nan 8.290 nan 0.000 0.541 212 L N 1.094 122.339 121.223 0.037 0.000 2.290 212 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 212 L C 0.830 177.732 176.870 0.053 0.000 1.078 212 L CA 0.262 55.127 54.840 0.042 0.000 0.815 212 L CB 0.892 42.978 42.059 0.046 0.000 1.162 212 L HN 0.263 nan 8.230 nan 0.000 0.435 213 G N 2.598 111.430 108.800 0.055 0.000 2.515 213 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 213 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 213 G C -0.186 174.745 174.900 0.051 0.000 1.274 213 G CA -0.133 45.003 45.100 0.061 0.000 0.874 213 G HN 0.923 nan 8.290 nan 0.000 0.631 214 N N -0.588 118.140 118.700 0.046 0.000 2.270 214 N HA 0.283 5.023 4.740 -0.000 0.000 0.198 214 N C -0.182 175.349 175.510 0.035 0.000 1.117 214 N CA 0.214 53.284 53.050 0.034 0.000 0.845 214 N CB 0.816 39.316 38.487 0.022 0.000 0.980 214 N HN 0.556 nan 8.380 nan 0.000 0.486 215 D N 0.058 120.487 120.400 0.049 0.000 2.419 215 D HA 0.079 4.719 4.640 -0.000 0.000 0.219 215 D C -1.496 174.855 176.300 0.084 0.000 1.349 215 D CA -0.340 53.698 54.000 0.063 0.000 0.964 215 D CB 1.646 42.488 40.800 0.070 0.000 1.463 215 D HN -0.090 nan 8.370 nan 0.000 0.573 216 S N 1.588 117.329 115.700 0.069 0.000 2.460 216 S HA 0.168 4.638 4.470 -0.000 0.000 0.211 216 S C 1.044 175.676 174.600 0.054 0.000 1.312 216 S CA -0.108 58.136 58.200 0.073 0.000 1.256 216 S CB -0.091 63.137 63.200 0.047 0.000 1.086 216 S HN 0.454 nan 8.310 nan 0.000 0.507 217 S N -0.148 115.604 115.700 0.087 0.000 2.539 217 S HA 0.242 4.712 4.470 -0.000 0.000 0.221 217 S C 0.477 174.988 174.600 -0.147 0.000 0.987 217 S CA -0.138 58.051 58.200 -0.019 0.000 0.929 217 S CB -0.146 63.051 63.200 -0.006 0.000 0.832 217 S HN 0.550 nan 8.310 nan 0.000 0.492 218 Y N 2.589 122.922 120.300 0.056 0.000 2.641 218 Y HA 0.339 4.889 4.550 -0.000 0.000 0.248 218 Y C 0.871 176.894 175.900 0.205 0.000 1.170 218 Y CA -0.444 57.716 58.100 0.101 0.000 1.201 218 Y CB 0.827 39.312 38.460 0.041 0.000 1.232 218 Y HN 0.385 nan 8.280 nan 0.000 0.537 219 T N -2.097 112.618 114.554 0.268 0.000 2.799 219 T HA 0.404 4.754 4.350 -0.000 0.000 0.286 219 T C -0.492 174.408 174.700 0.334 0.000 0.973 219 T CA -0.321 61.965 62.100 0.310 0.000 1.035 219 T CB 0.980 69.960 68.868 0.187 0.000 0.932 219 T HN 0.133 nan 8.240 nan 0.000 0.469 223 L N 4.092 125.237 121.223 -0.131 0.000 2.322 223 L HA 0.709 5.049 4.340 -0.000 0.000 0.269 223 L C -2.167 174.627 176.870 -0.127 0.000 1.012 223 L CA -2.292 52.443 54.840 -0.175 0.000 0.815 223 L CB 1.765 43.751 42.059 -0.122 0.000 1.295 223 L HN 0.455 nan 8.230 nan 0.000 0.438 224 P HA 0.162 nan 4.420 nan 0.000 0.288 224 P C -0.762 176.565 177.300 0.046 0.000 1.267 224 P CA -0.417 62.700 63.100 0.027 0.000 0.815 224 P CB 1.792 33.585 31.700 0.155 0.000 0.989 225 V N 4.158 124.125 119.914 0.087 0.000 2.421 225 V HA 0.084 4.204 4.120 -0.000 0.000 0.271 225 V C 0.916 177.088 176.094 0.129 0.000 1.031 225 V CA 0.394 62.769 62.300 0.125 0.000 1.032 225 V CB 0.422 32.388 31.823 0.239 0.000 1.009 225 V HN 0.323 nan 8.190 nan 0.000 0.477 226 V N 3.439 123.413 119.914 0.100 0.000 3.158 226 V HA 0.441 4.561 4.120 -0.000 0.000 0.315 226 V C 0.042 176.185 176.094 0.082 0.000 1.148 226 V CA -1.074 61.279 62.300 0.089 0.000 1.042 226 V CB 2.298 34.166 31.823 0.075 0.000 1.101 226 V HN 0.816 nan 8.190 nan 0.000 0.448 227 E N 1.003 121.242 120.200 0.065 0.000 2.442 227 E HA 0.193 4.543 4.350 -0.000 0.000 0.262 227 E C 0.102 176.735 176.600 0.055 0.000 1.004 227 E CA 0.883 57.315 56.400 0.054 0.000 0.928 227 E CB 0.032 29.755 29.700 0.039 0.000 0.937 227 E HN 0.584 nan 8.360 nan 0.000 0.446 231 R N 0.580 121.096 120.500 0.028 0.000 2.175 231 R HA 0.232 4.572 4.340 -0.000 0.000 0.202 231 R C 0.778 177.084 176.300 0.010 0.000 1.018 231 R CA 0.521 56.632 56.100 0.019 0.000 1.029 231 R CB 0.581 30.896 30.300 0.024 0.000 0.959 231 R HN -0.055 nan 8.270 nan 0.000 0.480 235 S N 0.486 116.173 115.700 -0.020 0.000 2.425 235 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 235 S C 0.957 175.541 174.600 -0.027 0.000 1.024 235 S CA 1.355 59.543 58.200 -0.020 0.000 0.951 235 S CB 0.334 63.522 63.200 -0.020 0.000 0.796 235 S HN 0.446 nan 8.310 nan 0.000 0.498 236 T N -0.354 114.177 114.554 -0.037 0.000 2.841 236 T HA 0.622 4.972 4.350 -0.000 0.000 0.296 236 T C -0.347 174.317 174.700 -0.061 0.000 1.166 236 T CA -0.856 61.216 62.100 -0.046 0.000 1.007 236 T CB 1.762 70.599 68.868 -0.051 0.000 1.253 236 T HN 0.148 nan 8.240 nan 0.000 0.511 240 T N 2.067 116.541 114.554 -0.133 0.000 2.887 240 T HA 0.714 5.064 4.350 -0.000 0.000 0.288 240 T C -0.174 174.592 174.700 0.109 0.000 1.021 240 T CA -0.610 61.506 62.100 0.027 0.000 1.000 240 T CB 1.438 70.287 68.868 -0.032 0.000 1.034 240 T HN 0.274 nan 8.240 nan 0.000 0.467 241 L N 2.754 124.043 121.223 0.110 0.000 2.365 241 L HA 0.596 4.936 4.340 -0.000 0.000 0.273 241 L C -0.692 176.146 176.870 -0.052 0.000 1.000 241 L CA -1.049 53.819 54.840 0.047 0.000 0.819 241 L CB 1.698 43.779 42.059 0.037 0.000 1.284 241 L HN 0.372 nan 8.230 nan 0.000 0.418 242 L N 3.623 124.776 121.223 -0.116 0.000 2.357 242 L HA 0.537 4.877 4.340 -0.000 0.000 0.273 242 L C -0.498 176.212 176.870 -0.268 0.000 1.080 242 L CA -0.860 53.862 54.840 -0.196 0.000 0.803 242 L CB 1.381 43.279 42.059 -0.267 0.000 1.174 242 L HN 0.390 nan 8.230 nan 0.000 0.443 243 L N -0.127 120.961 121.223 -0.224 0.000 2.333 243 L HA 0.920 5.260 4.340 -0.000 0.000 0.269 243 L C 0.061 176.834 176.870 -0.162 0.000 1.010 243 L CA -0.358 54.376 54.840 -0.177 0.000 0.818 243 L CB 1.604 43.634 42.059 -0.048 0.000 1.306 243 L HN 0.491 nan 8.230 nan 0.000 0.430 244 G N 0.634 109.384 108.800 -0.083 0.000 2.955 244 G HA2 0.534 4.494 3.960 -0.000 0.000 0.336 244 G HA3 0.534 4.494 3.960 -0.000 0.000 0.336 244 G C 0.311 175.325 174.900 0.189 0.000 1.264 244 G CA -0.033 45.182 45.100 0.191 0.000 1.096 244 G HN 1.059 nan 8.290 nan 0.000 0.486 245 G N 2.234 111.135 108.800 0.169 0.000 2.355 245 G HA2 0.051 4.011 3.960 -0.000 0.000 0.175 245 G HA3 0.051 4.011 3.960 -0.000 0.000 0.175 245 G C 1.491 176.439 174.900 0.080 0.000 1.624 245 G CA 0.884 46.058 45.100 0.122 0.000 1.021 245 G HN 0.585 nan 8.290 nan 0.000 0.465 246 E N 0.135 120.360 120.200 0.042 0.000 2.082 246 E HA -0.124 4.226 4.350 -0.000 0.000 0.215 246 E C 1.689 178.293 176.600 0.007 0.000 1.048 246 E CA 2.703 59.107 56.400 0.007 0.000 0.869 246 E CB -1.013 28.684 29.700 -0.005 0.000 0.773 246 E HN 1.400 nan 8.360 nan 0.000 0.466 247 G N 0.273 109.080 108.800 0.011 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 0.710 175.582 174.900 -0.048 0.000 2.087 247 G CA 0.697 45.788 45.100 -0.015 0.000 1.230 247 G HN 1.240 nan 8.290 nan 0.000 0.393 252 D N 0.326 120.741 120.400 0.024 0.000 2.144 252 D HA -0.013 4.627 4.640 -0.000 0.000 0.200 252 D C 1.728 178.029 176.300 0.002 0.000 0.978 252 D CA 1.582 55.630 54.000 0.081 0.000 0.833 252 D CB -0.142 40.681 40.800 0.037 0.000 0.961 252 D HN 0.283 nan 8.370 nan 0.000 0.470 253 A N 0.742 123.529 122.820 -0.056 0.000 1.933 253 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 253 A C 2.381 179.867 177.584 -0.163 0.000 1.175 253 A CA 1.915 53.906 52.037 -0.077 0.000 0.628 253 A CB -0.845 18.116 19.000 -0.065 0.000 0.814 253 A HN 0.169 nan 8.150 nan 0.000 0.444 254 T N -0.452 113.921 114.554 -0.302 0.000 2.674 254 T HA -0.126 4.224 4.350 -0.000 0.000 0.265 254 T C 1.520 175.659 174.700 -0.935 0.000 1.039 254 T CA 1.693 63.432 62.100 -0.601 0.000 1.150 254 T CB -0.463 67.936 68.868 -0.782 0.000 0.864 254 T HN 0.394 nan 8.240 nan 0.000 0.427 255 F N 1.691 121.221 119.950 -0.699 0.000 2.202 255 F HA 0.004 4.531 4.527 -0.000 0.000 0.301 255 F C 2.602 178.260 175.800 -0.236 0.000 1.082 255 F CA 0.609 58.268 58.000 -0.568 0.000 1.313 255 F CB -0.909 37.904 39.000 -0.311 0.000 1.024 255 F HN 0.142 nan 8.300 nan 0.000 0.495 256 A N -0.182 122.642 122.820 0.006 0.000 1.898 256 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 256 A C 2.378 180.019 177.584 0.094 0.000 1.181 256 A CA 1.939 54.008 52.037 0.053 0.000 0.620 256 A CB -1.160 17.853 19.000 0.022 0.000 0.819 256 A HN 0.401 nan 8.150 nan 0.000 0.442 257 S N -1.458 114.270 115.700 0.047 0.000 2.383 257 S HA -0.184 4.286 4.470 -0.000 0.000 0.227 257 S C 1.743 176.542 174.600 0.332 0.000 1.026 257 S CA 1.178 59.476 58.200 0.163 0.000 0.981 257 S CB -0.647 62.628 63.200 0.124 0.000 0.818 257 S HN 0.655 nan 8.310 nan 0.000 0.472 258 W N 2.183 123.534 121.300 0.085 0.000 2.379 258 W HA 0.175 4.835 4.660 -0.000 0.000 0.307 258 W C 2.601 179.161 176.519 0.069 0.000 1.200 258 W CA 0.270 57.658 57.345 0.070 0.000 1.297 258 W CB -1.305 28.203 29.460 0.080 0.000 1.140 258 W HN 0.518 nan 8.180 nan 0.000 0.507 259 E N -0.548 119.851 120.200 0.331 0.000 2.097 259 E HA -0.329 4.021 4.350 -0.000 0.000 0.196 259 E C 2.116 178.814 176.600 0.163 0.000 1.000 259 E CA 2.008 58.530 56.400 0.203 0.000 0.804 259 E CB -0.293 29.502 29.700 0.159 0.000 0.740 259 E HN 0.318 nan 8.360 nan 0.000 0.454 260 H N -0.160 118.976 119.070 0.110 0.000 2.299 260 H HA 0.035 4.591 4.556 -0.000 0.000 0.302 260 H C 1.782 177.155 175.328 0.075 0.000 1.078 260 H CA 2.217 58.311 56.048 0.077 0.000 1.323 260 H CB -0.482 29.320 29.762 0.067 0.000 1.381 260 H HN 0.204 nan 8.280 nan 0.000 0.498 261 A N 0.639 123.400 122.820 -0.099 0.000 1.940 261 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 261 A C 2.263 179.778 177.584 -0.116 0.000 1.176 261 A CA 1.523 53.472 52.037 -0.147 0.000 0.631 261 A CB -0.889 18.133 19.000 0.035 0.000 0.814 261 A HN 0.447 nan 8.150 nan 0.000 0.446 262 L N 0.516 121.719 121.223 -0.033 0.000 2.349 262 L HA -0.114 4.226 4.340 -0.000 0.000 0.220 262 L C 2.641 179.483 176.870 -0.047 0.000 1.130 262 L CA 2.312 57.140 54.840 -0.021 0.000 0.791 262 L CB -0.876 41.200 42.059 0.028 0.000 0.918 262 L HN 0.685 nan 8.230 nan 0.000 0.444 263 T N -4.756 109.742 114.554 -0.093 0.000 3.065 263 T HA 0.102 4.452 4.350 -0.000 0.000 0.252 263 T C 0.805 175.447 174.700 -0.097 0.000 1.099 263 T CA -0.411 61.641 62.100 -0.080 0.000 1.063 263 T CB -0.113 68.712 68.868 -0.071 0.000 0.948 263 T HN -0.105 nan 8.240 nan 0.000 0.506 264 L N 2.615 123.755 121.223 -0.138 0.000 2.467 264 L HA 0.369 4.709 4.340 -0.000 0.000 0.270 264 L C -2.188 174.640 176.870 -0.070 0.000 1.205 264 L CA -2.250 52.524 54.840 -0.109 0.000 0.828 264 L CB -0.329 41.657 42.059 -0.122 0.000 1.101 264 L HN 0.042 nan 8.230 nan 0.000 0.479 265 P HA 0.208 nan 4.420 nan 0.000 0.263 265 P C 0.733 177.995 177.300 -0.064 0.000 1.195 265 P CA 0.951 64.020 63.100 -0.052 0.000 0.762 265 P CB 0.530 32.203 31.700 -0.044 0.000 0.799 266 G N 1.671 110.428 108.800 -0.073 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 0.162 175.004 174.900 -0.096 0.000 1.010 266 G CA -0.096 44.943 45.100 -0.101 0.000 0.618 266 G HN 0.537 nan 8.290 nan 0.000 0.516 267 V N 2.233 122.109 119.914 -0.064 0.000 2.521 267 V HA 0.337 4.457 4.120 -0.000 0.000 0.286 267 V C 1.476 177.563 176.094 -0.012 0.000 1.034 267 V CA 0.316 62.592 62.300 -0.040 0.000 1.045 267 V CB 1.329 33.127 31.823 -0.042 0.000 0.974 267 V HN 0.346 nan 8.190 nan 0.000 0.480 268 R N 2.971 123.492 120.500 0.036 0.000 2.437 268 R HA 0.409 4.749 4.340 -0.000 0.000 0.257 268 R C 0.692 177.068 176.300 0.126 0.000 0.927 268 R CA 0.663 56.827 56.100 0.106 0.000 1.078 268 R CB 1.103 31.528 30.300 0.209 0.000 1.161 268 R HN 0.967 nan 8.270 nan 0.000 0.529 269 G N 0.243 109.086 108.800 0.071 0.000 2.373 269 G HA2 0.109 4.069 3.960 -0.000 0.000 0.250 269 G HA3 0.109 4.069 3.960 -0.000 0.000 0.250 269 G C -2.164 172.736 174.900 0.000 0.000 1.304 269 G CA -0.831 44.292 45.100 0.037 0.000 0.948 269 G HN -0.035 nan 8.290 nan 0.000 0.474 270 L N 0.009 121.256 121.223 0.041 0.000 2.354 270 L HA 0.871 5.211 4.340 -0.000 0.000 0.264 270 L C 0.104 176.958 176.870 -0.027 0.000 1.008 270 L CA -0.533 54.298 54.840 -0.014 0.000 0.819 270 L CB 2.237 44.327 42.059 0.052 0.000 1.339 270 L HN 0.657 nan 8.230 nan 0.000 0.420 271 T N 1.418 115.889 114.554 -0.137 0.000 3.296 271 T HA 0.451 4.801 4.350 -0.000 0.000 0.333 271 T C -0.753 173.855 174.700 -0.154 0.000 1.280 271 T CA -0.231 61.765 62.100 -0.173 0.000 1.558 271 T CB 0.532 69.282 68.868 -0.195 0.000 0.929 271 T HN 0.148 nan 8.240 nan 0.000 0.596 272 V N 1.087 120.919 119.914 -0.136 0.000 2.630 272 V HA 0.879 4.999 4.120 -0.000 0.000 0.305 272 V C 0.948 177.051 176.094 0.016 0.000 1.046 272 V CA -0.189 62.069 62.300 -0.069 0.000 0.934 272 V CB 1.966 33.736 31.823 -0.088 0.000 1.003 272 V HN 0.774 nan 8.190 nan 0.000 0.451 273 G N 2.319 111.179 108.800 0.099 0.000 2.443 273 G HA2 0.099 4.059 3.960 -0.000 0.000 0.188 273 G HA3 0.099 4.059 3.960 -0.000 0.000 0.188 273 G C 1.080 176.043 174.900 0.106 0.000 1.654 273 G CA -0.116 45.072 45.100 0.146 0.000 0.685 273 G HN 0.551 nan 8.290 nan 0.000 0.694 274 R N 0.560 121.063 120.500 0.006 0.000 2.159 274 R HA -0.099 4.240 4.340 -0.000 0.000 0.252 274 R C 2.543 178.891 176.300 0.080 0.000 1.144 274 R CA 2.454 58.525 56.100 -0.048 0.000 0.961 274 R CB -1.263 28.963 30.300 -0.123 0.000 0.877 274 R HN 0.370 nan 8.270 nan 0.000 0.444 275 T N 0.700 115.325 114.554 0.117 0.000 2.812 275 T HA 0.061 4.411 4.350 -0.000 0.000 0.264 275 T C 1.733 176.532 174.700 0.165 0.000 1.042 275 T CA 1.032 63.212 62.100 0.133 0.000 1.140 275 T CB -0.056 68.915 68.868 0.171 0.000 0.870 275 T HN 0.091 nan 8.240 nan 0.000 0.445 276 L N 0.028 121.378 121.223 0.211 0.000 2.095 276 L HA 0.189 4.529 4.340 -0.000 0.000 0.204 276 L C 0.746 177.696 176.870 0.132 0.000 1.080 276 L CA 0.693 55.667 54.840 0.224 0.000 0.759 276 L CB -0.385 41.832 42.059 0.264 0.000 0.914 276 L HN 0.169 nan 8.230 nan 0.000 0.439 277 L N -0.897 120.383 121.223 0.095 0.000 2.357 277 L HA 0.188 4.527 4.340 -0.000 0.000 0.273 277 L C -0.493 176.382 176.870 0.009 0.000 1.080 277 L CA -0.674 54.156 54.840 -0.016 0.000 0.803 277 L CB 0.503 42.565 42.059 0.004 0.000 1.174 277 L HN 0.100 nan 8.230 nan 0.000 0.443 278 Y N -0.012 120.305 120.300 0.028 0.000 3.305 278 Y HA -0.192 4.358 4.550 -0.000 0.000 0.209 278 Y C -2.285 173.628 175.900 0.022 0.000 1.354 278 Y CA -0.785 57.324 58.100 0.014 0.000 1.392 278 Y CB -2.310 36.141 38.460 -0.015 0.000 1.446 278 Y HN 0.440 nan 8.280 nan 0.000 0.553 279 P HA 0.138 nan 4.420 nan 0.000 0.276 279 P C 0.957 178.301 177.300 0.073 0.000 1.261 279 P CA -0.359 62.795 63.100 0.091 0.000 0.800 279 P CB 0.916 32.671 31.700 0.091 0.000 1.066 280 Q N 0.827 120.660 119.800 0.054 0.000 2.133 280 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 280 Q C 0.262 176.286 176.000 0.040 0.000 0.991 280 Q CA 1.829 57.655 55.803 0.039 0.000 0.867 280 Q CB -0.496 28.258 28.738 0.026 0.000 0.911 280 Q HN 0.553 nan 8.270 nan 0.000 0.417 281 D N -2.483 117.943 120.400 0.044 0.000 2.384 281 D HA 0.298 4.938 4.640 -0.000 0.000 0.250 281 D C 0.016 176.339 176.300 0.039 0.000 1.029 281 D CA -0.281 53.741 54.000 0.037 0.000 0.990 281 D CB 0.804 41.624 40.800 0.033 0.000 1.175 281 D HN 0.220 nan 8.370 nan 0.000 0.532 282 G N -0.030 108.788 108.800 0.030 0.000 3.471 282 G HA2 0.063 4.023 3.960 -0.000 0.000 0.254 282 G HA3 0.063 4.023 3.960 -0.000 0.000 0.254 282 G C -0.318 174.595 174.900 0.022 0.000 1.199 282 G CA -0.124 44.990 45.100 0.024 0.000 1.683 282 G HN 0.365 nan 8.290 nan 0.000 0.625 283 D N 0.598 121.016 120.400 0.030 0.000 2.404 283 D HA 0.256 4.896 4.640 -0.000 0.000 0.267 283 D C 1.355 177.681 176.300 0.044 0.000 1.194 283 D CA -0.435 53.585 54.000 0.032 0.000 0.910 283 D CB 1.492 42.312 40.800 0.033 0.000 1.090 283 D HN -0.041 nan 8.370 nan 0.000 0.511 284 V N 2.350 122.282 119.914 0.030 0.000 2.221 284 V HA -0.200 3.920 4.120 -0.000 0.000 0.242 284 V C 2.579 178.711 176.094 0.063 0.000 1.041 284 V CA 2.105 64.427 62.300 0.038 0.000 0.995 284 V CB -0.654 31.171 31.823 0.003 0.000 0.635 284 V HN 0.601 nan 8.190 nan 0.000 0.448 285 A N -0.049 122.800 122.820 0.047 0.000 2.009 285 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 285 A C 2.345 179.963 177.584 0.055 0.000 1.175 285 A CA 2.692 54.761 52.037 0.053 0.000 0.651 285 A CB -0.847 18.174 19.000 0.035 0.000 0.815 285 A HN 0.655 nan 8.150 nan 0.000 0.459 286 A N -0.451 122.396 122.820 0.046 0.000 1.855 286 A HA 0.230 4.550 4.320 -0.000 0.000 0.215 286 A C 2.550 180.161 177.584 0.045 0.000 1.191 286 A CA 2.040 54.095 52.037 0.030 0.000 0.613 286 A CB -1.148 17.866 19.000 0.023 0.000 0.829 286 A HN 1.170 nan 8.150 nan 0.000 0.442 287 A N -0.677 122.208 122.820 0.108 0.000 1.933 287 A HA 0.016 4.336 4.320 -0.000 0.000 0.218 287 A C 2.207 179.950 177.584 0.265 0.000 1.175 287 A CA 1.825 53.995 52.037 0.222 0.000 0.628 287 A CB -0.803 18.359 19.000 0.270 0.000 0.814 287 A HN 0.377 nan 8.150 nan 0.000 0.444 288 V N 0.407 120.452 119.914 0.218 0.000 2.379 288 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 288 V C 1.992 178.212 176.094 0.210 0.000 1.044 288 V CA 2.059 64.530 62.300 0.285 0.000 1.036 288 V CB -0.663 31.299 31.823 0.231 0.000 0.664 288 V HN 0.493 nan 8.190 nan 0.000 0.453 289 D N -0.120 120.343 120.400 0.105 0.000 2.219 289 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 289 D C 2.213 178.488 176.300 -0.042 0.000 0.970 289 D CA 1.587 55.611 54.000 0.039 0.000 0.851 289 D CB -0.141 40.670 40.800 0.019 0.000 0.943 289 D HN 0.407 nan 8.370 nan 0.000 0.488 290 T N 0.782 115.281 114.554 -0.092 0.000 2.701 290 T HA -0.089 4.261 4.350 -0.000 0.000 0.263 290 T C 2.091 176.666 174.700 -0.208 0.000 1.040 290 T CA 1.500 63.437 62.100 -0.272 0.000 1.147 290 T CB -0.221 68.252 68.868 -0.658 0.000 0.865 290 T HN 0.178 nan 8.240 nan 0.000 0.426 291 A N 1.491 124.304 122.820 -0.012 0.000 1.898 291 A HA 0.213 4.533 4.320 -0.000 0.000 0.216 291 A C 2.664 179.972 177.584 -0.461 0.000 1.181 291 A CA 1.773 53.834 52.037 0.041 0.000 0.620 291 A CB -1.175 18.051 19.000 0.376 0.000 0.819 291 A HN 0.492 nan 8.150 nan 0.000 0.442 292 A N 0.175 122.682 122.820 -0.521 0.000 1.892 292 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 292 A C 2.179 179.579 177.584 -0.306 0.000 1.188 292 A CA 1.762 53.450 52.037 -0.582 0.000 0.631 292 A CB -0.489 18.460 19.000 -0.084 0.000 0.822 292 A HN 0.561 nan 8.150 nan 0.000 0.447 293 R N -1.383 119.019 120.500 -0.164 0.000 2.307 293 R HA 0.119 4.459 4.340 -0.000 0.000 0.199 293 R C 1.479 177.726 176.300 -0.088 0.000 1.000 293 R CA 0.443 56.492 56.100 -0.085 0.000 1.023 293 R CB -0.189 30.073 30.300 -0.064 0.000 0.908 293 R HN 0.432 nan 8.270 nan 0.000 0.473 294 L N -0.397 120.747 121.223 -0.131 0.000 2.375 294 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 294 L C 1.569 178.386 176.870 -0.088 0.000 1.108 294 L CA 1.062 55.866 54.840 -0.060 0.000 0.830 294 L CB 0.602 42.681 42.059 0.033 0.000 0.959 294 L HN -0.123 nan 8.230 nan 0.000 0.457 295 V N -1.913 117.867 119.914 -0.223 0.000 2.690 295 V HA 0.009 4.128 4.120 -0.000 0.000 0.240 295 V C 0.345 176.335 176.094 -0.174 0.000 1.078 295 V CA 0.357 62.496 62.300 -0.267 0.000 1.102 295 V CB -0.392 31.120 31.823 -0.520 0.000 0.800 295 V HN 0.325 nan 8.190 nan 0.000 0.479 296 H N 0.998 120.023 119.070 -0.076 0.000 2.628 296 H HA 0.217 4.773 4.556 -0.000 0.000 0.250 296 H C 1.065 176.374 175.328 -0.031 0.000 1.442 296 H CA 0.142 56.172 56.048 -0.030 0.000 1.282 296 H CB 0.580 30.334 29.762 -0.014 0.000 1.487 296 H HN 0.327 nan 8.280 nan 0.000 0.544 297 T N -1.272 113.335 114.554 0.087 0.000 3.427 297 T HA -0.116 4.234 4.350 -0.000 0.000 0.256 297 T C 0.650 175.372 174.700 0.037 0.000 1.172 297 T CA 0.200 62.325 62.100 0.041 0.000 1.018 297 T CB -0.262 68.623 68.868 0.029 0.000 0.981 297 T HN 0.602 nan 8.240 nan 0.000 0.555 298 D N -0.042 120.388 120.400 0.049 0.000 3.028 298 D HA -0.163 4.477 4.640 -0.000 0.000 0.211 298 D C 0.363 176.671 176.300 0.013 0.000 1.136 298 D CA 0.981 54.994 54.000 0.021 0.000 0.987 298 D CB -1.526 39.282 40.800 0.014 0.000 1.128 298 D HN 0.555 nan 8.370 nan 0.000 0.406 299 I N 0.000 120.582 120.570 0.020 0.000 2.984 299 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 299 I CA 0.000 61.309 61.300 0.014 0.000 1.566 299 I CB 0.000 38.010 38.000 0.017 0.000 1.214 299 I HN 0.000 nan 8.210 nan 0.000 0.494