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 3jqy_1_B DATA FIRST_RESID 26 DATA SEQUENCE KTQDSFSVDD NGSGNVFVCG DLVNSKENKV QFNGNNNKLI IEDDVECRWL DATA SEQUENCE TVIFRGDNNY VRIHKNSKIK GDIVATKGSK VIIGRRTTIG AGFEVVTDKC DATA SEQUENCE NVTIGHDCMI ARDVILRASD GHPIFDIHSK KRINWAKDII ISSYVWVGRN DATA SEQUENCE VSIMKGVSVG SGSVIGYGSI VTKDVPSMCA AAGNPAKIIK RNIIWARTDK DATA SEQUENCE AELISDDKRC SSYHAKLTQL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.606 176.600 0.010 0.000 0.988 26 K CA 0.000 56.293 56.287 0.011 0.000 0.838 26 K CB 0.000 32.506 32.500 0.010 0.000 1.064 27 T N -0.400 114.163 114.554 0.015 0.000 3.186 27 T HA 0.450 4.822 4.350 0.037 0.000 0.320 27 T C -1.063 173.654 174.700 0.029 0.000 0.955 27 T CA -0.581 61.527 62.100 0.014 0.000 1.030 27 T CB 1.928 70.799 68.868 0.004 0.000 1.013 27 T HN 0.059 nan 8.240 nan 0.000 0.454 28 Q N 1.569 121.385 119.800 0.027 0.000 2.205 28 Q HA 0.548 4.911 4.340 0.037 0.000 0.249 28 Q C -0.022 176.008 176.000 0.050 0.000 0.948 28 Q CA -0.162 55.666 55.803 0.040 0.000 0.895 28 Q CB 0.694 29.449 28.738 0.028 0.000 1.249 28 Q HN 0.741 nan 8.270 nan 0.000 0.458 29 D N 0.001 120.452 120.400 0.084 0.000 2.835 29 D HA -0.156 4.506 4.640 0.037 0.000 0.230 29 D C 0.050 176.399 176.300 0.081 0.000 1.130 29 D CA 1.156 55.212 54.000 0.094 0.000 0.738 29 D CB -1.525 39.308 40.800 0.055 0.000 1.090 29 D HN 0.627 nan 8.370 nan 0.000 0.433 30 S N -1.366 114.399 115.700 0.110 0.000 2.558 30 S HA 0.101 4.593 4.470 0.037 0.000 0.217 30 S C 0.467 175.018 174.600 -0.081 0.000 0.975 30 S CA -0.226 57.967 58.200 -0.012 0.000 0.912 30 S CB 0.155 63.326 63.200 -0.049 0.000 0.776 30 S HN 0.209 nan 8.310 nan 0.000 0.526 31 F N 2.217 122.188 119.950 0.034 0.000 2.443 31 F HA 0.549 5.098 4.527 0.037 0.000 0.335 31 F C 0.415 176.207 175.800 -0.013 0.000 1.104 31 F CA -0.618 57.389 58.000 0.012 0.000 1.013 31 F CB 1.963 41.024 39.000 0.103 0.000 1.136 31 F HN -0.038 nan 8.300 nan 0.000 0.470 32 S N 2.300 118.047 115.700 0.079 0.000 2.541 32 S HA 0.639 5.131 4.470 0.037 0.000 0.283 32 S C -0.672 173.947 174.600 0.032 0.000 1.196 32 S CA -0.744 57.485 58.200 0.048 0.000 1.062 32 S CB 1.651 64.846 63.200 -0.008 0.000 1.009 32 S HN 0.298 nan 8.310 nan 0.000 0.502 33 V N 2.649 122.581 119.914 0.029 0.000 2.448 33 V HA 0.421 4.564 4.120 0.037 0.000 0.295 33 V C -0.750 175.367 176.094 0.038 0.000 1.025 33 V CA -0.689 61.611 62.300 -0.001 0.000 0.859 33 V CB 1.789 33.651 31.823 0.064 0.000 0.988 33 V HN 0.845 nan 8.190 nan 0.000 0.431 34 D N 3.095 123.510 120.400 0.025 0.000 2.454 34 D HA 0.305 4.967 4.640 0.037 0.000 0.247 34 D C -1.152 175.232 176.300 0.140 0.000 1.129 34 D CA -0.246 53.790 54.000 0.060 0.000 0.877 34 D CB 1.242 42.057 40.800 0.024 0.000 1.082 34 D HN 0.498 nan 8.370 nan 0.000 0.537 35 D N 2.831 123.344 120.400 0.188 0.000 2.460 35 D HA 0.241 4.903 4.640 0.037 0.000 0.232 35 D C -0.312 176.076 176.300 0.148 0.000 1.079 35 D CA -0.400 53.764 54.000 0.272 0.000 0.864 35 D CB 0.429 41.363 40.800 0.224 0.000 1.048 35 D HN 0.338 nan 8.370 nan 0.000 0.523 36 N N 1.628 120.420 118.700 0.153 0.000 2.251 36 N HA 0.316 5.078 4.740 0.037 0.000 0.217 36 N C 0.463 176.015 175.510 0.070 0.000 1.124 36 N CA -0.477 52.629 53.050 0.094 0.000 0.843 36 N CB 1.340 39.880 38.487 0.088 0.000 1.024 36 N HN 0.372 nan 8.380 nan 0.000 0.501 37 G N -0.474 108.358 108.800 0.054 0.000 3.086 37 G HA2 0.542 4.524 3.960 0.037 0.000 0.282 37 G HA3 0.542 4.524 3.960 0.037 0.000 0.282 37 G C -1.187 173.687 174.900 -0.043 0.000 1.343 37 G CA -0.532 44.574 45.100 0.010 0.000 0.895 37 G HN 0.111 nan 8.290 nan 0.000 0.557 38 S N -2.222 113.441 115.700 -0.061 0.000 2.568 38 S HA 0.607 5.100 4.470 0.037 0.000 0.302 38 S C 0.871 175.396 174.600 -0.125 0.000 1.082 38 S CA 0.500 58.651 58.200 -0.081 0.000 1.009 38 S CB 1.477 64.648 63.200 -0.049 0.000 1.069 38 S HN 2.611 nan 8.310 nan 0.000 0.500 39 G N 1.566 110.285 108.800 -0.135 0.000 2.153 39 G HA2 -0.231 3.752 3.960 0.037 0.000 0.252 39 G HA3 -0.231 3.752 3.960 0.037 0.000 0.252 39 G C -0.188 174.569 174.900 -0.238 0.000 0.994 39 G CA -0.029 44.983 45.100 -0.148 0.000 0.698 39 G HN 0.779 nan 8.290 nan 0.000 0.521 40 N N -0.414 118.056 118.700 -0.383 0.000 2.529 40 N HA 0.507 5.270 4.740 0.037 0.000 0.278 40 N C -0.140 175.029 175.510 -0.568 0.000 1.146 40 N CA 0.013 52.631 53.050 -0.719 0.000 0.980 40 N CB 1.984 39.612 38.487 -1.430 0.000 1.124 40 N HN 0.098 nan 8.380 nan 0.000 0.458 41 V N 2.634 122.274 119.914 -0.457 0.000 2.588 41 V HA 0.413 4.555 4.120 0.037 0.000 0.304 41 V C -1.059 175.101 176.094 0.109 0.000 1.042 41 V CA -0.793 61.424 62.300 -0.138 0.000 0.877 41 V CB 1.576 33.358 31.823 -0.068 0.000 0.996 41 V HN 0.502 nan 8.190 nan 0.000 0.425 42 F N 5.875 125.823 119.950 -0.003 0.000 2.496 42 F HA 0.738 5.287 4.527 0.037 0.000 0.341 42 F C -0.865 174.920 175.800 -0.024 0.000 1.134 42 F CA -1.052 56.982 58.000 0.057 0.000 0.968 42 F CB 1.647 40.728 39.000 0.136 0.000 1.205 42 F HN 0.220 nan 8.300 nan 0.000 0.436 43 V N 6.186 125.905 119.914 -0.326 0.000 2.350 43 V HA 0.351 4.493 4.120 0.037 0.000 0.285 43 V C -0.613 175.163 176.094 -0.529 0.000 1.014 43 V CA -0.591 61.480 62.300 -0.382 0.000 0.831 43 V CB 1.134 32.862 31.823 -0.159 0.000 1.000 43 V HN 0.915 nan 8.190 nan 0.000 0.433 44 C N 4.472 123.389 119.300 -0.639 0.000 2.345 44 C HA 0.802 5.285 4.460 0.037 0.000 0.323 44 C C 1.184 176.022 174.990 -0.253 0.000 1.276 44 C CA -0.374 58.340 59.018 -0.506 0.000 1.543 44 C CB 0.794 28.131 27.740 -0.671 0.000 2.211 44 C HN 1.041 nan 8.230 nan 0.000 0.493 45 G N 2.106 110.816 108.800 -0.151 0.000 2.494 45 G HA2 0.269 4.251 3.960 0.037 0.000 0.270 45 G HA3 0.269 4.251 3.960 0.037 0.000 0.270 45 G C -0.615 174.254 174.900 -0.052 0.000 1.423 45 G CA -0.142 44.907 45.100 -0.085 0.000 1.055 45 G HN 0.727 nan 8.290 nan 0.000 0.536 46 D N 0.561 120.947 120.400 -0.024 0.000 2.393 46 D HA 0.308 4.970 4.640 0.037 0.000 0.232 46 D C 0.122 176.431 176.300 0.015 0.000 1.192 46 D CA -0.127 53.870 54.000 -0.004 0.000 0.882 46 D CB 1.336 42.134 40.800 -0.004 0.000 1.038 46 D HN -0.141 nan 8.370 nan 0.000 0.499 47 L N 1.782 123.026 121.223 0.035 0.000 2.466 47 L HA 0.331 4.693 4.340 0.037 0.000 0.257 47 L C 0.463 177.357 176.870 0.041 0.000 1.189 47 L CA -0.702 54.171 54.840 0.055 0.000 0.813 47 L CB 0.961 43.082 42.059 0.103 0.000 1.118 47 L HN 0.194 nan 8.230 nan 0.000 0.471 48 V N -1.463 118.475 119.914 0.040 0.000 2.735 48 V HA 0.493 4.635 4.120 0.037 0.000 0.310 48 V C 0.460 176.568 176.094 0.022 0.000 1.061 48 V CA -0.929 61.387 62.300 0.027 0.000 0.913 48 V CB 1.434 33.272 31.823 0.025 0.000 1.005 48 V HN 0.844 nan 8.190 nan 0.000 0.428 49 N N 1.524 120.231 118.700 0.012 0.000 2.696 49 N HA -0.179 4.583 4.740 0.037 0.000 0.249 49 N C 0.007 175.511 175.510 -0.010 0.000 1.090 49 N CA 0.836 53.888 53.050 0.005 0.000 0.716 49 N CB -0.278 38.217 38.487 0.013 0.000 1.020 49 N HN 0.902 nan 8.380 nan 0.000 0.548 50 S N 0.115 115.804 115.700 -0.019 0.000 2.489 50 S HA 0.542 5.034 4.470 0.037 0.000 0.291 50 S C -0.008 174.518 174.600 -0.125 0.000 1.151 50 S CA -0.588 57.580 58.200 -0.053 0.000 1.082 50 S CB 2.054 65.254 63.200 -0.000 0.000 1.019 50 S HN 0.432 nan 8.310 nan 0.000 0.492 51 K N 0.367 120.620 120.400 -0.245 0.000 2.430 51 K HA 0.520 4.862 4.320 0.037 0.000 0.268 51 K C -1.140 175.109 176.600 -0.586 0.000 1.043 51 K CA -0.926 55.143 56.287 -0.363 0.000 0.899 51 K CB 0.509 32.790 32.500 -0.365 0.000 1.472 51 K HN 0.235 nan 8.250 nan 0.000 0.451 52 E N 0.253 120.079 120.200 -0.623 0.000 2.238 52 E HA -0.227 4.145 4.350 0.037 0.000 0.219 52 E C -1.268 174.957 176.600 -0.625 0.000 1.275 52 E CA 0.906 56.850 56.400 -0.760 0.000 0.714 52 E CB -1.763 26.995 29.700 -1.571 0.000 1.154 52 E HN 0.646 nan 8.360 nan 0.000 0.363 53 N N 0.568 118.891 118.700 -0.629 0.000 2.472 53 N HA 0.477 5.240 4.740 0.037 0.000 0.289 53 N C -0.329 174.821 175.510 -0.600 0.000 1.156 53 N CA -0.535 52.019 53.050 -0.827 0.000 0.940 53 N CB 1.428 38.842 38.487 -1.789 0.000 1.200 53 N HN -0.036 nan 8.380 nan 0.000 0.511 54 K N 0.539 120.719 120.400 -0.367 0.000 2.498 54 K HA 0.548 4.890 4.320 0.037 0.000 0.254 54 K C -1.792 174.817 176.600 0.016 0.000 0.933 54 K CA -0.773 55.454 56.287 -0.100 0.000 0.806 54 K CB 2.880 35.327 32.500 -0.088 0.000 1.301 54 K HN 0.187 nan 8.250 nan 0.000 0.432 55 V N 2.464 122.348 119.914 -0.050 0.000 2.588 55 V HA 0.372 4.514 4.120 0.037 0.000 0.304 55 V C -1.427 174.465 176.094 -0.337 0.000 1.042 55 V CA -0.359 61.785 62.300 -0.260 0.000 0.877 55 V CB 1.806 33.306 31.823 -0.538 0.000 0.996 55 V HN 0.832 nan 8.190 nan 0.000 0.425 56 Q N 5.103 124.704 119.800 -0.330 0.000 2.321 56 Q HA 0.517 4.879 4.340 0.037 0.000 0.270 56 Q C -2.040 173.845 176.000 -0.191 0.000 1.032 56 Q CA -0.618 55.059 55.803 -0.211 0.000 0.784 56 Q CB 1.773 30.462 28.738 -0.081 0.000 1.264 56 Q HN 0.730 nan 8.270 nan 0.000 0.448 57 F N 3.229 123.258 119.950 0.131 0.000 2.313 57 F HA 0.343 4.892 4.527 0.037 0.000 0.369 57 F C -0.087 175.767 175.800 0.089 0.000 1.109 57 F CA -0.623 57.456 58.000 0.133 0.000 1.132 57 F CB 0.867 39.876 39.000 0.015 0.000 1.291 57 F HN 0.515 nan 8.300 nan 0.000 0.496 58 N N 2.481 121.332 118.700 0.251 0.000 3.271 58 N HA 0.559 5.321 4.740 0.037 0.000 0.303 58 N C 0.271 175.871 175.510 0.150 0.000 1.415 58 N CA -0.440 52.706 53.050 0.160 0.000 1.159 58 N CB 0.694 39.245 38.487 0.108 0.000 1.432 58 N HN 0.813 nan 8.380 nan 0.000 0.521 59 G N 0.199 109.088 108.800 0.147 0.000 2.333 59 G HA2 0.065 4.047 3.960 0.037 0.000 0.288 59 G HA3 0.065 4.047 3.960 0.037 0.000 0.288 59 G C -1.938 172.996 174.900 0.057 0.000 1.286 59 G CA -0.798 44.363 45.100 0.102 0.000 0.865 59 G HN 0.169 nan 8.290 nan 0.000 0.506 60 N N -0.155 118.556 118.700 0.019 0.000 2.328 60 N HA 0.446 5.208 4.740 0.037 0.000 0.299 60 N C -0.014 175.457 175.510 -0.066 0.000 1.179 60 N CA -0.405 52.621 53.050 -0.040 0.000 0.793 60 N CB 1.457 39.928 38.487 -0.027 0.000 1.366 60 N HN 0.793 nan 8.380 nan 0.000 0.493 61 N N -0.415 118.214 118.700 -0.119 0.000 2.740 61 N HA -0.179 4.583 4.740 0.037 0.000 0.248 61 N C -1.073 174.366 175.510 -0.117 0.000 1.062 61 N CA 0.435 53.419 53.050 -0.111 0.000 0.704 61 N CB -0.854 37.599 38.487 -0.058 0.000 0.968 61 N HN 0.482 nan 8.380 nan 0.000 0.547 62 N N 1.087 119.653 118.700 -0.224 0.000 2.489 62 N HA 0.406 5.169 4.740 0.037 0.000 0.284 62 N C -0.237 175.080 175.510 -0.322 0.000 1.158 62 N CA -0.162 52.704 53.050 -0.307 0.000 0.965 62 N CB 1.623 39.798 38.487 -0.520 0.000 1.195 62 N HN 0.208 nan 8.380 nan 0.000 0.506 63 K N 1.310 121.584 120.400 -0.210 0.000 2.535 63 K HA 0.356 4.698 4.320 0.037 0.000 0.250 63 K C -1.826 174.838 176.600 0.106 0.000 0.948 63 K CA -0.625 55.668 56.287 0.009 0.000 0.796 63 K CB 1.304 33.929 32.500 0.209 0.000 1.216 63 K HN 0.313 nan 8.250 nan 0.000 0.432 64 L N 5.788 127.150 121.223 0.232 0.000 2.325 64 L HA 0.557 4.919 4.340 0.037 0.000 0.281 64 L C -1.735 175.230 176.870 0.158 0.000 1.004 64 L CA -0.434 54.583 54.840 0.294 0.000 0.823 64 L CB 1.257 43.598 42.059 0.470 0.000 1.236 64 L HN 0.588 nan 8.230 nan 0.000 0.415 65 I N 6.411 126.971 120.570 -0.016 0.000 2.436 65 I HA 0.487 4.679 4.170 0.037 0.000 0.289 65 I C -0.563 175.501 176.117 -0.088 0.000 1.010 65 I CA -0.115 61.141 61.300 -0.072 0.000 1.098 65 I CB 1.735 39.681 38.000 -0.090 0.000 1.266 65 I HN 0.429 nan 8.210 nan 0.000 0.434 66 I N 5.538 126.047 120.570 -0.101 0.000 2.436 66 I HA 0.395 4.587 4.170 0.037 0.000 0.289 66 I C 0.106 176.174 176.117 -0.081 0.000 1.010 66 I CA -0.678 60.583 61.300 -0.065 0.000 1.098 66 I CB 1.474 39.463 38.000 -0.020 0.000 1.266 66 I HN 0.574 nan 8.210 nan 0.000 0.434 67 E N 3.764 123.928 120.200 -0.061 0.000 2.385 67 E HA 0.176 4.548 4.350 0.037 0.000 0.254 67 E C -0.844 175.747 176.600 -0.014 0.000 1.228 67 E CA -0.836 55.536 56.400 -0.048 0.000 0.956 67 E CB 0.766 30.441 29.700 -0.043 0.000 1.116 67 E HN 0.409 nan 8.360 nan 0.000 0.507 68 D N 1.273 121.669 120.400 -0.007 0.000 2.423 68 D HA -0.016 4.647 4.640 0.037 0.000 0.238 68 D C -0.200 176.113 176.300 0.022 0.000 1.142 68 D CA 0.625 54.627 54.000 0.003 0.000 0.884 68 D CB 0.325 41.126 40.800 0.002 0.000 1.199 68 D HN 0.348 nan 8.370 nan 0.000 0.438 69 D N -0.475 119.939 120.400 0.024 0.000 3.041 69 D HA -0.156 4.506 4.640 0.037 0.000 0.220 69 D C -0.422 175.904 176.300 0.043 0.000 1.157 69 D CA 0.411 54.430 54.000 0.032 0.000 0.876 69 D CB -1.251 39.566 40.800 0.029 0.000 1.107 69 D HN 0.070 nan 8.370 nan 0.000 0.422 70 V N 0.740 120.684 119.914 0.050 0.000 2.607 70 V HA 0.185 4.327 4.120 0.037 0.000 0.289 70 V C 0.814 176.949 176.094 0.068 0.000 1.053 70 V CA -0.225 62.113 62.300 0.064 0.000 0.996 70 V CB 1.937 33.806 31.823 0.076 0.000 0.995 70 V HN 0.072 nan 8.190 nan 0.000 0.476 71 E N 3.508 123.745 120.200 0.061 0.000 2.113 71 E HA 0.386 4.758 4.350 0.037 0.000 0.273 71 E C -1.536 175.100 176.600 0.059 0.000 0.924 71 E CA -0.497 55.934 56.400 0.053 0.000 0.764 71 E CB 1.146 30.869 29.700 0.037 0.000 1.104 71 E HN 0.751 nan 8.360 nan 0.000 0.406 72 C N 5.049 124.386 119.300 0.060 0.000 2.319 72 C HA 0.563 5.046 4.460 0.037 0.000 0.323 72 C C -0.294 174.663 174.990 -0.055 0.000 1.277 72 C CA -0.749 58.292 59.018 0.039 0.000 1.517 72 C CB 0.222 28.028 27.740 0.109 0.000 2.206 72 C HN 0.723 nan 8.230 nan 0.000 0.486 73 R N 1.866 122.348 120.500 -0.029 0.000 2.502 73 R HA 0.315 4.677 4.340 0.037 0.000 0.300 73 R C -1.114 175.224 176.300 0.063 0.000 0.984 73 R CA -0.597 55.460 56.100 -0.071 0.000 0.882 73 R CB 0.846 31.178 30.300 0.053 0.000 1.180 73 R HN 0.922 nan 8.270 nan 0.000 0.444 74 W N 2.242 123.481 121.300 -0.101 0.000 5.770 74 W HA -0.241 4.441 4.660 0.037 0.000 0.389 74 W C -0.497 175.972 176.519 -0.082 0.000 1.469 74 W CA 0.049 57.339 57.345 -0.091 0.000 0.975 74 W CB -1.121 28.308 29.460 -0.052 0.000 2.622 74 W HN 0.364 nan 8.180 nan 0.000 1.500 75 L N 1.277 122.494 121.223 -0.010 0.000 2.275 75 L HA 0.678 5.040 4.340 0.037 0.000 0.288 75 L C 0.445 177.291 176.870 -0.040 0.000 1.046 75 L CA 0.265 55.111 54.840 0.010 0.000 0.805 75 L CB 1.291 43.361 42.059 0.018 0.000 1.193 75 L HN -0.061 nan 8.230 nan 0.000 0.426 76 T N 4.812 119.372 114.554 0.009 0.000 2.786 76 T HA 0.551 4.924 4.350 0.037 0.000 0.283 76 T C -0.759 173.913 174.700 -0.047 0.000 0.992 76 T CA -0.391 61.694 62.100 -0.025 0.000 0.954 76 T CB 1.319 70.173 68.868 -0.023 0.000 0.934 76 T HN 0.331 nan 8.240 nan 0.000 0.440 77 V N 5.440 125.306 119.914 -0.080 0.000 2.357 77 V HA 0.465 4.607 4.120 0.037 0.000 0.284 77 V C -0.390 175.502 176.094 -0.338 0.000 1.018 77 V CA -0.869 61.300 62.300 -0.218 0.000 0.841 77 V CB 1.132 32.829 31.823 -0.210 0.000 0.991 77 V HN 0.736 nan 8.190 nan 0.000 0.437 78 I N 5.105 125.456 120.570 -0.366 0.000 2.378 78 I HA 0.494 4.686 4.170 0.037 0.000 0.291 78 I C -0.559 175.326 176.117 -0.387 0.000 0.992 78 I CA -0.400 60.732 61.300 -0.280 0.000 1.154 78 I CB 1.497 39.409 38.000 -0.148 0.000 1.315 78 I HN 0.389 nan 8.210 nan 0.000 0.448 79 F N 5.428 125.334 119.950 -0.073 0.000 2.436 79 F HA 0.529 5.078 4.527 0.037 0.000 0.340 79 F C 0.594 176.420 175.800 0.042 0.000 1.113 79 F CA -0.582 57.429 58.000 0.018 0.000 1.022 79 F CB 1.287 40.357 39.000 0.116 0.000 1.128 79 F HN 0.222 nan 8.300 nan 0.000 0.466 80 R N 2.096 122.724 120.500 0.213 0.000 2.476 80 R HA 0.623 4.985 4.340 0.037 0.000 0.305 80 R C 0.237 176.621 176.300 0.140 0.000 0.965 80 R CA -0.525 55.657 56.100 0.136 0.000 0.867 80 R CB 1.708 32.047 30.300 0.065 0.000 1.176 80 R HN 0.910 nan 8.270 nan 0.000 0.447 81 G N 2.728 111.602 108.800 0.122 0.000 2.593 81 G HA2 -0.235 3.747 3.960 0.037 0.000 0.237 81 G HA3 -0.235 3.747 3.960 0.037 0.000 0.237 81 G C -1.060 173.910 174.900 0.116 0.000 1.312 81 G CA -0.445 44.716 45.100 0.102 0.000 0.896 81 G HN 0.546 nan 8.290 nan 0.000 0.574 82 D N 0.420 120.873 120.400 0.089 0.000 2.374 82 D HA 0.550 5.213 4.640 0.037 0.000 0.239 82 D C 0.833 177.179 176.300 0.077 0.000 0.991 82 D CA -0.105 53.936 54.000 0.067 0.000 0.960 82 D CB 0.883 41.706 40.800 0.037 0.000 1.284 82 D HN 0.785 nan 8.370 nan 0.000 0.512 83 N N -0.334 118.397 118.700 0.051 0.000 2.741 83 N HA -0.159 4.604 4.740 0.037 0.000 0.250 83 N C -0.564 175.017 175.510 0.118 0.000 1.115 83 N CA 0.299 53.383 53.050 0.057 0.000 0.724 83 N CB -0.843 37.669 38.487 0.041 0.000 1.090 83 N HN 0.342 nan 8.380 nan 0.000 0.558 84 N N 0.268 119.074 118.700 0.178 0.000 2.445 84 N HA 0.361 5.123 4.740 0.037 0.000 0.264 84 N C -0.915 174.831 175.510 0.394 0.000 1.227 84 N CA 0.293 53.535 53.050 0.318 0.000 0.963 84 N CB 0.894 39.705 38.487 0.540 0.000 1.188 84 N HN 0.183 nan 8.380 nan 0.000 0.491 85 Y N 0.049 120.528 120.300 0.297 0.000 2.362 85 Y HA 0.353 4.925 4.550 0.037 0.000 0.326 85 Y C -1.604 174.470 175.900 0.291 0.000 1.083 85 Y CA -0.623 57.631 58.100 0.257 0.000 1.073 85 Y CB 1.007 39.553 38.460 0.143 0.000 1.211 85 Y HN 0.156 nan 8.280 nan 0.000 0.433 86 V N 7.206 127.068 119.914 -0.087 0.000 2.531 86 V HA 0.623 4.765 4.120 0.037 0.000 0.301 86 V C -0.821 175.067 176.094 -0.343 0.000 1.034 86 V CA -0.811 61.421 62.300 -0.113 0.000 0.865 86 V CB 1.884 33.738 31.823 0.051 0.000 0.995 86 V HN 0.726 nan 8.190 nan 0.000 0.424 87 R N 4.515 124.845 120.500 -0.283 0.000 2.575 87 R HA 0.738 5.100 4.340 0.037 0.000 0.293 87 R C -1.751 174.523 176.300 -0.043 0.000 0.983 87 R CA -0.609 55.350 56.100 -0.234 0.000 0.887 87 R CB 1.699 31.835 30.300 -0.272 0.000 1.184 87 R HN 0.722 nan 8.270 nan 0.000 0.445 88 I N 4.083 124.624 120.570 -0.048 0.000 2.382 88 I HA 0.298 4.491 4.170 0.037 0.000 0.286 88 I C -0.361 175.764 176.117 0.013 0.000 1.002 88 I CA -0.859 60.473 61.300 0.053 0.000 1.135 88 I CB 1.574 39.617 38.000 0.071 0.000 1.288 88 I HN 0.640 nan 8.210 nan 0.000 0.448 89 H N 4.468 123.584 119.070 0.077 0.000 2.544 89 H HA 0.240 4.819 4.556 0.038 0.000 0.365 89 H C -0.065 175.309 175.328 0.076 0.000 1.268 89 H CA -0.530 55.571 56.048 0.089 0.000 1.400 89 H CB 0.674 30.518 29.762 0.138 0.000 1.538 89 H HN 0.437 nan 8.280 nan 0.000 0.597 90 K N 1.335 121.846 120.400 0.185 0.000 2.518 90 K HA -0.120 4.223 4.320 0.037 0.000 0.276 90 K C -0.123 176.542 176.600 0.107 0.000 0.974 90 K CA 0.099 56.451 56.287 0.109 0.000 0.986 90 K CB 0.242 32.791 32.500 0.082 0.000 0.901 90 K HN 0.705 nan 8.250 nan 0.000 0.497 91 N N -0.845 117.902 118.700 0.077 0.000 2.909 91 N HA -0.197 4.566 4.740 0.037 0.000 0.242 91 N C -0.587 174.968 175.510 0.075 0.000 0.975 91 N CA 1.504 54.596 53.050 0.069 0.000 0.921 91 N CB -1.472 37.053 38.487 0.063 0.000 1.112 91 N HN 0.889 nan 8.380 nan 0.000 0.581 92 S N 0.174 115.926 115.700 0.086 0.000 2.645 92 S HA 0.607 5.100 4.470 0.037 0.000 0.266 92 S C 0.080 174.712 174.600 0.052 0.000 1.258 92 S CA -0.294 57.950 58.200 0.074 0.000 0.990 92 S CB 2.189 65.441 63.200 0.087 0.000 0.967 92 S HN 0.185 nan 8.310 nan 0.000 0.556 93 K N 0.552 120.969 120.400 0.028 0.000 2.471 93 K HA 0.642 4.984 4.320 0.037 0.000 0.252 93 K C -1.277 175.315 176.600 -0.013 0.000 0.938 93 K CA -0.303 55.995 56.287 0.018 0.000 0.796 93 K CB 1.950 34.460 32.500 0.017 0.000 1.161 93 K HN 0.685 nan 8.250 nan 0.000 0.425 94 I N 1.694 122.266 120.570 0.003 0.000 2.769 94 I HA 0.463 4.655 4.170 0.037 0.000 0.298 94 I C -1.638 174.498 176.117 0.030 0.000 1.128 94 I CA -0.570 60.716 61.300 -0.023 0.000 1.031 94 I CB 1.771 39.769 38.000 -0.005 0.000 1.235 94 I HN 0.550 nan 8.210 nan 0.000 0.423 95 K N 3.894 124.320 120.400 0.043 0.000 2.495 95 K HA 0.837 5.179 4.320 0.037 0.000 0.268 95 K C -0.441 176.273 176.600 0.189 0.000 1.008 95 K CA -0.427 55.931 56.287 0.118 0.000 0.882 95 K CB 2.114 34.685 32.500 0.118 0.000 1.443 95 K HN 0.958 nan 8.250 nan 0.000 0.447 96 G N 0.920 109.833 108.800 0.188 0.000 2.445 96 G HA2 -0.153 3.829 3.960 0.037 0.000 0.212 96 G HA3 -0.153 3.829 3.960 0.037 0.000 0.212 96 G C -1.736 173.241 174.900 0.129 0.000 1.217 96 G CA -0.640 44.571 45.100 0.186 0.000 1.002 96 G HN 0.590 nan 8.290 nan 0.000 0.574 97 D N 0.018 120.457 120.400 0.065 0.000 2.696 97 D HA 0.629 5.292 4.640 0.037 0.000 0.251 97 D C -0.238 176.005 176.300 -0.095 0.000 1.188 97 D CA -0.257 53.730 54.000 -0.022 0.000 0.876 97 D CB 1.837 42.603 40.800 -0.057 0.000 1.334 97 D HN 0.549 nan 8.370 nan 0.000 0.540 98 I N 2.290 122.811 120.570 -0.082 0.000 2.362 98 I HA 0.375 4.567 4.170 0.037 0.000 0.289 98 I C -0.743 175.257 176.117 -0.195 0.000 0.994 98 I CA -1.022 60.199 61.300 -0.131 0.000 1.158 98 I CB 1.693 39.649 38.000 -0.072 0.000 1.315 98 I HN 0.058 nan 8.210 nan 0.000 0.451 99 V N 5.813 125.617 119.914 -0.184 0.000 2.357 99 V HA 0.587 4.729 4.120 0.037 0.000 0.284 99 V C 0.241 176.239 176.094 -0.160 0.000 1.018 99 V CA -0.559 61.630 62.300 -0.184 0.000 0.841 99 V CB 1.437 33.183 31.823 -0.129 0.000 0.991 99 V HN 0.807 nan 8.190 nan 0.000 0.437 100 A N 3.701 126.397 122.820 -0.208 0.000 2.258 100 A HA 0.776 5.118 4.320 0.037 0.000 0.316 100 A C 0.115 177.719 177.584 0.034 0.000 1.279 100 A CA -0.350 51.640 52.037 -0.078 0.000 0.876 100 A CB 0.631 19.583 19.000 -0.081 0.000 1.170 100 A HN 0.693 nan 8.150 nan 0.000 0.520 101 T N 2.319 116.902 114.554 0.048 0.000 2.807 101 T HA 0.448 4.820 4.350 0.037 0.000 0.279 101 T C -0.339 174.412 174.700 0.084 0.000 0.993 101 T CA -0.590 61.548 62.100 0.064 0.000 0.970 101 T CB 0.887 69.769 68.868 0.023 0.000 0.950 101 T HN 0.684 nan 8.240 nan 0.000 0.441 102 K N 1.997 122.455 120.400 0.096 0.000 3.419 102 K HA -0.161 4.181 4.320 0.037 0.000 0.272 102 K C 0.788 177.440 176.600 0.086 0.000 0.973 102 K CA 0.658 56.996 56.287 0.085 0.000 0.749 102 K CB -1.721 30.821 32.500 0.070 0.000 1.403 102 K HN 1.280 nan 8.250 nan 0.000 0.456 103 G N -0.468 108.397 108.800 0.109 0.000 2.204 103 G HA2 -0.291 3.691 3.960 0.037 0.000 0.244 103 G HA3 -0.291 3.691 3.960 0.037 0.000 0.244 103 G C -0.028 174.937 174.900 0.110 0.000 1.062 103 G CA 0.130 45.291 45.100 0.102 0.000 0.798 103 G HN 0.410 nan 8.290 nan 0.000 0.496 104 S N -0.658 115.122 115.700 0.134 0.000 2.672 104 S HA 0.701 5.194 4.470 0.037 0.000 0.276 104 S C 0.258 174.964 174.600 0.177 0.000 1.207 104 S CA -0.286 57.989 58.200 0.125 0.000 1.002 104 S CB 1.888 65.144 63.200 0.094 0.000 0.998 104 S HN 0.599 nan 8.310 nan 0.000 0.542 105 K N 1.510 122.007 120.400 0.163 0.000 2.507 105 K HA 0.566 4.908 4.320 0.037 0.000 0.252 105 K C -1.953 174.747 176.600 0.167 0.000 0.943 105 K CA -0.484 55.938 56.287 0.225 0.000 0.808 105 K CB 1.081 33.729 32.500 0.247 0.000 1.142 105 K HN 0.382 nan 8.250 nan 0.000 0.426 106 V N 6.256 126.259 119.914 0.148 0.000 2.409 106 V HA 0.503 4.645 4.120 0.037 0.000 0.291 106 V C -0.451 175.710 176.094 0.111 0.000 1.020 106 V CA -0.703 61.661 62.300 0.107 0.000 0.848 106 V CB 1.272 33.133 31.823 0.064 0.000 0.990 106 V HN 0.704 nan 8.190 nan 0.000 0.430 107 I N 5.809 126.459 120.570 0.134 0.000 2.498 107 I HA 0.547 4.740 4.170 0.037 0.000 0.290 107 I C -0.787 175.418 176.117 0.148 0.000 1.032 107 I CA -0.407 60.991 61.300 0.163 0.000 1.073 107 I CB 2.238 40.360 38.000 0.202 0.000 1.251 107 I HN 0.427 nan 8.210 nan 0.000 0.426 108 I N 4.811 125.493 120.570 0.186 0.000 2.418 108 I HA 0.428 4.621 4.170 0.037 0.000 0.287 108 I C 0.761 176.995 176.117 0.195 0.000 1.008 108 I CA -0.448 60.938 61.300 0.143 0.000 1.104 108 I CB 1.861 39.927 38.000 0.110 0.000 1.264 108 I HN 0.644 nan 8.210 nan 0.000 0.438 109 G N 5.462 114.295 108.800 0.056 0.000 2.611 109 G HA2 0.345 4.327 3.960 0.037 0.000 0.273 109 G HA3 0.345 4.327 3.960 0.037 0.000 0.273 109 G C -0.038 175.014 174.900 0.254 0.000 1.305 109 G CA -0.635 44.484 45.100 0.031 0.000 1.010 109 G HN 0.568 nan 8.290 nan 0.000 0.509 110 R N -0.530 120.236 120.500 0.445 0.000 2.543 110 R HA 0.301 4.663 4.340 0.037 0.000 0.277 110 R C 0.460 176.885 176.300 0.209 0.000 1.074 110 R CA -0.191 56.067 56.100 0.264 0.000 1.076 110 R CB 0.492 30.865 30.300 0.121 0.000 0.993 110 R HN 0.691 nan 8.270 nan 0.000 0.459 111 R N -0.799 119.790 120.500 0.148 0.000 3.875 111 R HA -0.167 4.196 4.340 0.037 0.000 0.321 111 R C -0.557 175.822 176.300 0.131 0.000 1.196 111 R CA 1.000 57.176 56.100 0.126 0.000 0.868 111 R CB -1.999 28.378 30.300 0.129 0.000 1.333 111 R HN 0.599 nan 8.270 nan 0.000 0.522 112 T N 1.111 115.736 114.554 0.119 0.000 2.845 112 T HA 0.336 4.708 4.350 0.037 0.000 0.288 112 T C 0.594 175.311 174.700 0.029 0.000 0.980 112 T CA 0.034 62.183 62.100 0.081 0.000 1.071 112 T CB 1.416 70.322 68.868 0.062 0.000 0.941 112 T HN 0.270 nan 8.240 nan 0.000 0.487 113 T N 1.342 115.900 114.554 0.006 0.000 2.823 113 T HA 0.770 5.142 4.350 0.037 0.000 0.279 113 T C -0.440 174.204 174.700 -0.093 0.000 0.998 113 T CA -0.806 61.277 62.100 -0.029 0.000 0.994 113 T CB 0.526 69.388 68.868 -0.009 0.000 0.960 113 T HN 0.441 nan 8.240 nan 0.000 0.448 114 I N 2.187 122.675 120.570 -0.136 0.000 2.478 114 I HA 0.515 4.707 4.170 0.037 0.000 0.287 114 I C 0.882 176.919 176.117 -0.135 0.000 1.042 114 I CA -1.018 60.135 61.300 -0.244 0.000 1.067 114 I CB 2.022 39.689 38.000 -0.555 0.000 1.233 114 I HN 0.957 nan 8.210 nan 0.000 0.431 115 G N 3.850 112.607 108.800 -0.071 0.000 2.572 115 G HA2 0.555 4.537 3.960 0.037 0.000 0.261 115 G HA3 0.555 4.537 3.960 0.037 0.000 0.261 115 G C 0.148 175.074 174.900 0.042 0.000 1.197 115 G CA -0.379 44.720 45.100 -0.001 0.000 0.870 115 G HN 0.801 nan 8.290 nan 0.000 0.548 116 A N -0.838 122.010 122.820 0.047 0.000 2.586 116 A HA 0.487 4.829 4.320 0.037 0.000 0.231 116 A C 1.678 179.303 177.584 0.068 0.000 1.055 116 A CA 1.445 53.514 52.037 0.054 0.000 0.756 116 A CB -0.368 18.640 19.000 0.013 0.000 0.988 116 A HN 2.634 nan 8.150 nan 0.000 0.509 117 G N 0.129 108.973 108.800 0.073 0.000 2.175 117 G HA2 -0.197 3.786 3.960 0.037 0.000 0.244 117 G HA3 -0.197 3.786 3.960 0.037 0.000 0.244 117 G C 0.129 175.090 174.900 0.101 0.000 0.982 117 G CA 0.224 45.357 45.100 0.055 0.000 0.641 117 G HN 1.520 nan 8.290 nan 0.000 0.527 118 F N 2.498 122.438 119.950 -0.016 0.000 2.608 118 F HA 0.474 5.023 4.527 0.036 0.000 0.380 118 F C 0.574 176.361 175.800 -0.023 0.000 1.083 118 F CA 0.151 58.141 58.000 -0.017 0.000 1.266 118 F CB 0.462 39.461 39.000 -0.002 0.000 1.076 118 F HN 0.278 nan 8.300 nan 0.000 0.574 119 E N 4.326 124.171 120.200 -0.592 0.000 2.275 119 E HA 0.508 4.880 4.350 0.037 0.000 0.270 119 E C -1.477 174.700 176.600 -0.705 0.000 0.882 119 E CA -0.959 55.134 56.400 -0.512 0.000 0.758 119 E CB 2.491 32.037 29.700 -0.257 0.000 1.195 119 E HN 0.328 nan 8.360 nan 0.000 0.419 120 V N 2.932 122.517 119.914 -0.548 0.000 2.540 120 V HA 0.422 4.564 4.120 0.037 0.000 0.302 120 V C -0.539 175.425 176.094 -0.216 0.000 1.035 120 V CA -0.775 61.298 62.300 -0.379 0.000 0.873 120 V CB 1.863 33.504 31.823 -0.303 0.000 0.992 120 V HN 0.425 nan 8.190 nan 0.000 0.428 121 V N 3.957 123.777 119.914 -0.157 0.000 2.540 121 V HA 0.826 4.969 4.120 0.037 0.000 0.302 121 V C 0.082 176.133 176.094 -0.072 0.000 1.035 121 V CA -0.336 61.898 62.300 -0.110 0.000 0.873 121 V CB 2.087 33.849 31.823 -0.101 0.000 0.992 121 V HN 1.048 nan 8.190 nan 0.000 0.428 122 T N -0.238 114.285 114.554 -0.052 0.000 2.865 122 T HA 0.797 5.170 4.350 0.037 0.000 0.294 122 T C -1.563 173.135 174.700 -0.003 0.000 1.119 122 T CA -0.668 61.421 62.100 -0.018 0.000 1.007 122 T CB 2.471 71.339 68.868 -0.001 0.000 1.225 122 T HN 0.639 nan 8.240 nan 0.000 0.515 123 D N 0.173 120.587 120.400 0.024 0.000 2.333 123 D HA 0.179 4.841 4.640 0.037 0.000 0.225 123 D C -0.515 175.824 176.300 0.065 0.000 1.345 123 D CA -0.448 53.578 54.000 0.043 0.000 0.971 123 D CB 0.806 41.629 40.800 0.038 0.000 1.451 123 D HN 0.925 nan 8.370 nan 0.000 0.561 124 K N 2.080 122.519 120.400 0.065 0.000 3.177 124 K HA -0.226 4.116 4.320 0.037 0.000 0.266 124 K C -0.697 175.935 176.600 0.053 0.000 0.937 124 K CA 1.282 57.605 56.287 0.060 0.000 0.702 124 K CB -1.962 30.570 32.500 0.053 0.000 1.365 124 K HN 0.677 nan 8.250 nan 0.000 0.466 125 C N -2.626 116.707 119.300 0.056 0.000 3.316 125 C HA 0.643 5.125 4.460 0.037 0.000 0.360 125 C C -0.882 174.143 174.990 0.059 0.000 1.560 125 C CA -1.255 57.793 59.018 0.051 0.000 1.229 125 C CB 1.516 29.284 27.740 0.047 0.000 1.823 125 C HN 0.510 nan 8.230 nan 0.000 0.440 126 N N -0.592 118.141 118.700 0.055 0.000 2.321 126 N HA 0.716 5.478 4.740 0.037 0.000 0.299 126 N C -1.557 173.987 175.510 0.057 0.000 1.048 126 N CA -0.536 52.554 53.050 0.067 0.000 0.836 126 N CB 2.212 40.740 38.487 0.068 0.000 1.269 126 N HN 0.629 nan 8.380 nan 0.000 0.486 127 V N 1.243 121.196 119.914 0.066 0.000 2.483 127 V HA 0.559 4.701 4.120 0.037 0.000 0.297 127 V C -0.320 175.823 176.094 0.081 0.000 1.027 127 V CA -0.614 61.723 62.300 0.061 0.000 0.855 127 V CB 1.431 33.282 31.823 0.048 0.000 0.995 127 V HN 0.872 nan 8.190 nan 0.000 0.424 128 T N 3.113 117.710 114.554 0.071 0.000 2.876 128 T HA 0.834 5.206 4.350 0.037 0.000 0.289 128 T C -0.892 173.840 174.700 0.054 0.000 1.014 128 T CA -0.602 61.539 62.100 0.067 0.000 0.986 128 T CB 1.787 70.686 68.868 0.051 0.000 1.021 128 T HN 0.350 nan 8.240 nan 0.000 0.458 129 I N 2.156 122.754 120.570 0.047 0.000 2.498 129 I HA 0.567 4.759 4.170 0.037 0.000 0.290 129 I C 1.104 177.199 176.117 -0.036 0.000 1.032 129 I CA -1.112 60.203 61.300 0.026 0.000 1.073 129 I CB 2.019 40.047 38.000 0.047 0.000 1.251 129 I HN 0.960 nan 8.210 nan 0.000 0.426 130 G N 4.171 112.934 108.800 -0.062 0.000 2.516 130 G HA2 0.220 4.202 3.960 0.037 0.000 0.276 130 G HA3 0.220 4.202 3.960 0.037 0.000 0.276 130 G C -0.057 174.753 174.900 -0.151 0.000 1.390 130 G CA -0.383 44.603 45.100 -0.190 0.000 1.050 130 G HN 0.578 nan 8.290 nan 0.000 0.519 131 H N -0.305 118.820 119.070 0.093 0.000 2.607 131 H HA 0.159 4.737 4.556 0.036 0.000 0.367 131 H C 0.147 175.576 175.328 0.169 0.000 1.181 131 H CA 0.277 56.399 56.048 0.124 0.000 1.402 131 H CB 0.723 30.577 29.762 0.154 0.000 1.474 131 H HN 0.545 nan 8.280 nan 0.000 0.596 132 D N -0.404 120.184 120.400 0.314 0.000 2.837 132 D HA -0.178 4.485 4.640 0.037 0.000 0.230 132 D C -0.320 176.153 176.300 0.289 0.000 1.152 132 D CA 0.524 54.709 54.000 0.309 0.000 0.736 132 D CB -1.608 39.441 40.800 0.415 0.000 1.084 132 D HN 0.334 nan 8.370 nan 0.000 0.429 133 C N 0.638 120.054 119.300 0.195 0.000 2.459 133 C HA 0.550 5.032 4.460 0.037 0.000 0.374 133 C C 1.181 176.224 174.990 0.088 0.000 1.241 133 C CA -0.616 58.489 59.018 0.145 0.000 2.352 133 C CB 0.997 28.775 27.740 0.064 0.000 2.490 133 C HN 0.363 nan 8.230 nan 0.000 0.583 134 M N 4.591 124.173 119.600 -0.030 0.000 2.023 134 M HA 0.477 4.979 4.480 0.037 0.000 0.325 134 M C -1.308 174.941 176.300 -0.086 0.000 0.963 134 M CA -0.166 55.058 55.300 -0.126 0.000 0.928 134 M CB 0.000 32.379 32.600 -0.369 0.000 1.429 134 M HN 0.467 nan 8.290 nan 0.000 0.404 135 I N 4.310 124.846 120.570 -0.058 0.000 2.307 135 I HA 0.439 4.631 4.170 0.037 0.000 0.289 135 I C 0.756 176.867 176.117 -0.010 0.000 1.021 135 I CA -0.402 60.878 61.300 -0.034 0.000 1.224 135 I CB 0.339 38.276 38.000 -0.104 0.000 1.376 135 I HN 0.741 nan 8.210 nan 0.000 0.470 136 A N 8.005 130.858 122.820 0.054 0.000 2.262 136 A HA 0.430 4.772 4.320 0.037 0.000 0.273 136 A C 0.752 178.367 177.584 0.051 0.000 1.202 136 A CA -0.324 51.755 52.037 0.069 0.000 0.811 136 A CB 0.354 19.436 19.000 0.136 0.000 1.159 136 A HN 0.695 nan 8.150 nan 0.000 0.505 137 R N -0.170 120.364 120.500 0.055 0.000 2.738 137 R HA 0.210 4.573 4.340 0.037 0.000 0.268 137 R C -0.739 175.588 176.300 0.045 0.000 1.062 137 R CA 0.297 56.428 56.100 0.052 0.000 1.158 137 R CB 0.041 30.367 30.300 0.045 0.000 1.046 137 R HN 0.706 nan 8.270 nan 0.000 0.493 138 D N -0.163 120.266 120.400 0.048 0.000 2.697 138 D HA -0.133 4.529 4.640 0.037 0.000 0.238 138 D C -1.086 175.218 176.300 0.006 0.000 1.152 138 D CA 0.723 54.733 54.000 0.017 0.000 0.666 138 D CB -1.017 39.771 40.800 -0.019 0.000 1.037 138 D HN 0.072 nan 8.370 nan 0.000 0.423 139 V N 1.235 121.197 119.914 0.080 0.000 2.398 139 V HA 0.455 4.597 4.120 0.037 0.000 0.286 139 V C 0.872 176.983 176.094 0.028 0.000 1.026 139 V CA -0.625 61.721 62.300 0.076 0.000 0.868 139 V CB 1.948 33.868 31.823 0.162 0.000 0.982 139 V HN 0.092 nan 8.190 nan 0.000 0.443 140 I N 6.018 126.552 120.570 -0.059 0.000 2.362 140 I HA 0.419 4.611 4.170 0.037 0.000 0.289 140 I C -0.564 175.480 176.117 -0.121 0.000 0.994 140 I CA -0.420 60.795 61.300 -0.141 0.000 1.158 140 I CB 1.605 39.533 38.000 -0.120 0.000 1.315 140 I HN 0.344 nan 8.210 nan 0.000 0.451 141 L N 7.053 128.168 121.223 -0.180 0.000 2.283 141 L HA 0.482 4.844 4.340 0.037 0.000 0.281 141 L C 0.232 177.033 176.870 -0.114 0.000 1.033 141 L CA -0.374 54.402 54.840 -0.107 0.000 0.848 141 L CB 0.659 42.676 42.059 -0.071 0.000 1.226 141 L HN 0.544 nan 8.230 nan 0.000 0.429 142 R N 2.601 123.052 120.500 -0.082 0.000 2.369 142 R HA 0.412 4.774 4.340 0.037 0.000 0.310 142 R C 0.717 176.988 176.300 -0.048 0.000 1.141 142 R CA -0.100 55.956 56.100 -0.074 0.000 1.116 142 R CB 1.064 31.323 30.300 -0.069 0.000 1.135 142 R HN 0.765 nan 8.270 nan 0.000 0.529 143 A N 2.078 124.874 122.820 -0.041 0.000 2.178 143 A HA 0.049 4.392 4.320 0.037 0.000 0.211 143 A C 0.611 178.188 177.584 -0.010 0.000 1.157 143 A CA 0.442 52.469 52.037 -0.017 0.000 0.780 143 A CB 0.335 19.332 19.000 -0.004 0.000 0.828 143 A HN 0.488 nan 8.150 nan 0.000 0.476 144 S N -1.053 114.630 115.700 -0.028 0.000 2.536 144 S HA 0.439 4.932 4.470 0.037 0.000 0.287 144 S C -0.419 174.149 174.600 -0.053 0.000 1.101 144 S CA -0.616 57.566 58.200 -0.031 0.000 0.950 144 S CB 1.297 64.479 63.200 -0.031 0.000 1.056 144 S HN 0.179 nan 8.310 nan 0.000 0.481 145 D N 2.728 123.091 120.400 -0.062 0.000 2.277 145 D HA 0.184 4.846 4.640 0.037 0.000 0.208 145 D C 1.683 177.944 176.300 -0.064 0.000 0.962 145 D CA 1.488 55.452 54.000 -0.059 0.000 0.865 145 D CB -0.073 40.686 40.800 -0.068 0.000 0.939 145 D HN 0.974 nan 8.370 nan 0.000 0.510 146 G N -0.467 108.254 108.800 -0.131 0.000 2.299 146 G HA2 -0.219 3.763 3.960 0.037 0.000 0.237 146 G HA3 -0.219 3.763 3.960 0.037 0.000 0.237 146 G C 0.375 174.937 174.900 -0.563 0.000 1.027 146 G CA 0.172 45.105 45.100 -0.277 0.000 0.619 146 G HN 0.458 nan 8.290 nan 0.000 0.513 147 H N 0.440 119.455 119.070 -0.092 0.000 2.930 147 H HA 0.435 5.014 4.556 0.037 0.000 0.371 147 H C -2.695 172.520 175.328 -0.188 0.000 1.169 147 H CA -1.005 54.981 56.048 -0.105 0.000 1.157 147 H CB 2.474 32.194 29.762 -0.071 0.000 1.789 147 H HN 0.202 nan 8.280 nan 0.000 0.547 148 P HA 0.356 nan 4.420 nan 0.000 0.282 148 P C -0.319 176.665 177.300 -0.527 0.000 1.249 148 P CA -0.291 62.531 63.100 -0.464 0.000 0.806 148 P CB 1.421 32.767 31.700 -0.590 0.000 0.984 149 I N 2.374 122.538 120.570 -0.676 0.000 2.509 149 I HA 0.412 4.605 4.170 0.037 0.000 0.293 149 I C -0.242 175.456 176.117 -0.699 0.000 1.020 149 I CA -0.815 60.193 61.300 -0.486 0.000 1.088 149 I CB 1.291 39.144 38.000 -0.245 0.000 1.267 149 I HN 0.183 nan 8.210 nan 0.000 0.430 150 F N 2.536 122.421 119.950 -0.110 0.000 2.538 150 F HA 0.344 4.894 4.527 0.038 0.000 0.325 150 F C 0.369 176.123 175.800 -0.077 0.000 1.066 150 F CA -0.857 57.085 58.000 -0.096 0.000 0.946 150 F CB 1.157 40.108 39.000 -0.081 0.000 1.199 150 F HN 0.377 nan 8.300 nan 0.000 0.473 151 D N 2.717 123.192 120.400 0.126 0.000 2.351 151 D HA 0.115 4.777 4.640 0.037 0.000 0.251 151 D C 1.193 177.499 176.300 0.010 0.000 1.137 151 D CA -0.118 53.911 54.000 0.049 0.000 0.879 151 D CB 1.180 42.019 40.800 0.066 0.000 1.181 151 D HN 0.706 nan 8.370 nan 0.000 0.448 152 I N 1.787 122.276 120.570 -0.134 0.000 2.830 152 I HA -0.148 4.044 4.170 0.037 0.000 0.263 152 I C 1.162 177.155 176.117 -0.206 0.000 1.230 152 I CA 0.559 61.733 61.300 -0.209 0.000 1.480 152 I CB -0.226 37.586 38.000 -0.313 0.000 1.095 152 I HN 0.325 nan 8.210 nan 0.000 0.455 153 H N 1.369 120.457 119.070 0.031 0.000 2.388 153 H HA 0.089 4.668 4.556 0.037 0.000 0.304 153 H C 2.697 178.043 175.328 0.029 0.000 1.049 153 H CA 1.659 57.721 56.048 0.024 0.000 1.371 153 H CB -0.195 29.581 29.762 0.023 0.000 1.436 153 H HN 0.504 nan 8.280 nan 0.000 0.544 154 S N 0.637 116.430 115.700 0.154 0.000 2.446 154 S HA -0.037 4.455 4.470 0.037 0.000 0.225 154 S C 0.992 175.646 174.600 0.090 0.000 1.016 154 S CA 0.418 58.686 58.200 0.113 0.000 0.943 154 S CB 0.296 63.565 63.200 0.114 0.000 0.786 154 S HN 0.282 nan 8.310 nan 0.000 0.508 155 K N -0.367 120.080 120.400 0.079 0.000 3.553 155 K HA -0.131 4.211 4.320 0.037 0.000 0.303 155 K C -0.581 176.097 176.600 0.130 0.000 1.327 155 K CA 1.154 57.466 56.287 0.041 0.000 0.983 155 K CB -2.070 30.426 32.500 -0.007 0.000 1.275 155 K HN 0.554 nan 8.250 nan 0.000 0.453 156 K N 1.536 122.055 120.400 0.199 0.000 2.110 156 K HA 0.305 4.647 4.320 0.037 0.000 0.263 156 K C 0.432 177.206 176.600 0.291 0.000 0.975 156 K CA -0.768 55.682 56.287 0.272 0.000 0.895 156 K CB 1.518 34.145 32.500 0.211 0.000 1.060 156 K HN 0.120 nan 8.250 nan 0.000 0.448 157 R N 2.664 123.275 120.500 0.186 0.000 2.570 157 R HA 0.018 4.381 4.340 0.037 0.000 0.277 157 R C 0.665 176.777 176.300 -0.312 0.000 1.039 157 R CA 0.343 56.193 56.100 -0.417 0.000 1.065 157 R CB 0.200 29.946 30.300 -0.924 0.000 0.964 157 R HN 0.787 nan 8.270 nan 0.000 0.428 158 I N 0.553 120.897 120.570 -0.376 0.000 4.338 158 I HA 0.235 4.427 4.170 0.037 0.000 0.329 158 I C -0.175 175.832 176.117 -0.184 0.000 1.378 158 I CA -0.611 60.595 61.300 -0.157 0.000 1.170 158 I CB 0.441 38.407 38.000 -0.055 0.000 1.206 158 I HN 0.471 nan 8.210 nan 0.000 0.432 159 N N 0.792 119.264 118.700 -0.379 0.000 2.610 159 N HA 0.111 4.874 4.740 0.037 0.000 0.309 159 N C -1.049 174.323 175.510 -0.229 0.000 1.536 159 N CA -0.614 52.289 53.050 -0.245 0.000 0.954 159 N CB -0.625 37.721 38.487 -0.235 0.000 1.310 159 N HN 0.395 nan 8.380 nan 0.000 0.502 160 W N 1.357 122.611 121.300 -0.075 0.000 2.170 160 W HA 0.399 5.081 4.660 0.036 0.000 0.342 160 W C 1.053 177.545 176.519 -0.045 0.000 1.294 160 W CA -0.476 56.835 57.345 -0.057 0.000 1.246 160 W CB 0.603 30.041 29.460 -0.037 0.000 1.156 160 W HN 0.212 nan 8.180 nan 0.000 0.572 161 A N 3.400 126.355 122.820 0.225 0.000 2.520 161 A HA 0.296 4.638 4.320 0.037 0.000 0.235 161 A C -0.121 177.526 177.584 0.106 0.000 1.065 161 A CA 0.135 52.241 52.037 0.115 0.000 0.764 161 A CB 0.156 19.211 19.000 0.091 0.000 1.002 161 A HN 0.679 nan 8.150 nan 0.000 0.502 162 K N 1.167 121.604 120.400 0.062 0.000 2.498 162 K HA 0.319 4.662 4.320 0.037 0.000 0.254 162 K C -1.574 175.046 176.600 0.033 0.000 0.933 162 K CA -0.993 55.324 56.287 0.049 0.000 0.806 162 K CB 1.694 34.221 32.500 0.045 0.000 1.301 162 K HN 0.675 nan 8.250 nan 0.000 0.432 163 D N 1.685 122.104 120.400 0.032 0.000 2.449 163 D HA 0.084 4.747 4.640 0.037 0.000 0.236 163 D C -0.137 176.178 176.300 0.025 0.000 1.149 163 D CA 0.511 54.529 54.000 0.030 0.000 0.878 163 D CB 0.565 41.383 40.800 0.032 0.000 1.198 163 D HN 0.283 nan 8.370 nan 0.000 0.446 164 I N 1.976 122.561 120.570 0.026 0.000 2.406 164 I HA 0.332 4.524 4.170 0.037 0.000 0.290 164 I C -0.220 175.916 176.117 0.031 0.000 0.999 164 I CA -0.611 60.703 61.300 0.023 0.000 1.124 164 I CB 1.251 39.261 38.000 0.017 0.000 1.289 164 I HN 0.065 nan 8.210 nan 0.000 0.441 165 I N 7.122 127.709 120.570 0.028 0.000 2.439 165 I HA 0.350 4.542 4.170 0.037 0.000 0.283 165 I C -0.720 175.414 176.117 0.028 0.000 1.023 165 I CA -0.559 60.758 61.300 0.030 0.000 1.100 165 I CB 1.505 39.521 38.000 0.027 0.000 1.238 165 I HN 0.282 nan 8.210 nan 0.000 0.445 166 I N 4.947 125.535 120.570 0.030 0.000 2.312 166 I HA 0.300 4.492 4.170 0.037 0.000 0.290 166 I C 0.813 176.945 176.117 0.025 0.000 1.008 166 I CA 0.008 61.325 61.300 0.029 0.000 1.226 166 I CB 1.097 39.117 38.000 0.034 0.000 1.371 166 I HN 0.486 nan 8.210 nan 0.000 0.468 167 S N 3.849 119.570 115.700 0.036 0.000 2.617 167 S HA 0.224 4.717 4.470 0.037 0.000 0.255 167 S C 0.701 175.331 174.600 0.050 0.000 1.318 167 S CA -0.456 57.770 58.200 0.043 0.000 0.978 167 S CB 0.535 63.776 63.200 0.067 0.000 0.961 167 S HN 0.661 nan 8.310 nan 0.000 0.582 168 S N 0.614 116.356 115.700 0.068 0.000 2.579 168 S HA 0.187 4.679 4.470 0.037 0.000 0.275 168 S C -0.306 174.335 174.600 0.068 0.000 1.345 168 S CA -0.000 58.256 58.200 0.093 0.000 1.031 168 S CB -0.291 63.048 63.200 0.232 0.000 0.892 168 S HN 0.675 nan 8.310 nan 0.000 0.529 169 Y N 0.568 120.771 120.300 -0.162 0.000 3.125 169 Y HA -0.203 4.366 4.550 0.032 0.000 0.200 169 Y C -0.847 175.263 175.900 0.351 0.000 1.373 169 Y CA -0.001 57.989 58.100 -0.183 0.000 1.180 169 Y CB -1.740 36.053 38.460 -1.111 0.000 1.381 169 Y HN 0.347 nan 8.280 nan 0.000 0.501 170 V N 1.748 121.810 119.914 0.246 0.000 2.513 170 V HA 0.316 4.458 4.120 0.037 0.000 0.299 170 V C -0.330 175.667 176.094 -0.162 0.000 1.035 170 V CA -0.652 61.734 62.300 0.143 0.000 0.889 170 V CB 1.685 33.539 31.823 0.053 0.000 0.988 170 V HN 0.427 nan 8.190 nan 0.000 0.440 171 W N 5.943 126.711 121.300 -0.886 0.000 2.294 171 W HA 0.679 5.358 4.660 0.032 0.000 0.314 171 W C -1.132 175.059 176.519 -0.547 0.000 1.044 171 W CA -1.316 55.363 57.345 -1.111 0.000 1.284 171 W CB 1.131 29.466 29.460 -1.876 0.000 1.231 171 W HN 0.314 nan 8.180 nan 0.000 0.419 172 V N 7.950 127.780 119.914 -0.140 0.000 2.370 172 V HA 0.587 4.729 4.120 0.037 0.000 0.279 172 V C 1.021 177.013 176.094 -0.169 0.000 1.029 172 V CA -0.505 61.671 62.300 -0.206 0.000 0.870 172 V CB 0.584 32.355 31.823 -0.087 0.000 0.984 172 V HN 0.711 nan 8.190 nan 0.000 0.451 173 G N 3.817 112.399 108.800 -0.364 0.000 2.653 173 G HA2 0.337 4.319 3.960 0.037 0.000 0.265 173 G HA3 0.337 4.319 3.960 0.037 0.000 0.265 173 G C -0.008 174.854 174.900 -0.064 0.000 1.237 173 G CA -0.546 44.435 45.100 -0.199 0.000 0.946 173 G HN 0.733 nan 8.290 nan 0.000 0.522 174 R N -0.148 120.375 120.500 0.037 0.000 2.594 174 R HA 0.064 4.426 4.340 0.037 0.000 0.272 174 R C 0.166 176.304 176.300 -0.270 0.000 1.074 174 R CA -0.095 56.005 56.100 0.001 0.000 1.105 174 R CB 0.053 30.458 30.300 0.176 0.000 1.008 174 R HN 0.631 nan 8.270 nan 0.000 0.472 175 N N 0.991 119.560 118.700 -0.218 0.000 2.727 175 N HA -0.159 4.603 4.740 0.037 0.000 0.251 175 N C -1.576 173.738 175.510 -0.327 0.000 1.040 175 N CA 0.840 53.705 53.050 -0.309 0.000 0.712 175 N CB -0.772 37.419 38.487 -0.493 0.000 0.912 175 N HN 0.222 nan 8.380 nan 0.000 0.545 176 V N 0.359 120.151 119.914 -0.204 0.000 2.628 176 V HA 0.475 4.617 4.120 0.037 0.000 0.306 176 V C 0.351 176.377 176.094 -0.112 0.000 1.045 176 V CA -0.521 61.677 62.300 -0.170 0.000 0.905 176 V CB 2.313 34.045 31.823 -0.152 0.000 0.997 176 V HN 0.210 nan 8.190 nan 0.000 0.436 177 S N 4.915 120.553 115.700 -0.103 0.000 2.454 177 S HA 0.641 5.133 4.470 0.037 0.000 0.306 177 S C -0.630 173.929 174.600 -0.068 0.000 1.100 177 S CA -0.454 57.698 58.200 -0.080 0.000 1.087 177 S CB 1.047 64.200 63.200 -0.078 0.000 1.019 177 S HN 0.437 nan 8.310 nan 0.000 0.480 178 I N 4.328 124.866 120.570 -0.054 0.000 2.339 178 I HA 0.359 4.551 4.170 0.037 0.000 0.290 178 I C 0.026 176.119 176.117 -0.040 0.000 0.994 178 I CA -0.504 60.770 61.300 -0.042 0.000 1.191 178 I CB 1.120 39.105 38.000 -0.025 0.000 1.343 178 I HN 0.427 nan 8.210 nan 0.000 0.458 179 M N 5.009 124.588 119.600 -0.035 0.000 2.527 179 M HA 0.340 4.842 4.480 0.037 0.000 0.283 179 M C 0.394 176.682 176.300 -0.021 0.000 1.188 179 M CA -0.840 54.441 55.300 -0.032 0.000 0.941 179 M CB 0.580 33.161 32.600 -0.032 0.000 1.498 179 M HN 0.423 nan 8.290 nan 0.000 0.510 180 K N -0.364 120.026 120.400 -0.017 0.000 2.355 180 K HA 0.387 4.729 4.320 0.037 0.000 0.270 180 K C 0.758 177.360 176.600 0.004 0.000 1.003 180 K CA 0.466 56.750 56.287 -0.005 0.000 0.957 180 K CB -0.136 32.364 32.500 -0.000 0.000 0.939 180 K HN 0.837 nan 8.250 nan 0.000 0.482 181 G N 0.686 109.493 108.800 0.012 0.000 2.162 181 G HA2 -0.243 3.739 3.960 0.037 0.000 0.260 181 G HA3 -0.243 3.739 3.960 0.037 0.000 0.260 181 G C -0.098 174.809 174.900 0.011 0.000 0.976 181 G CA 0.125 45.234 45.100 0.016 0.000 0.655 181 G HN 0.491 nan 8.290 nan 0.000 0.533 182 V N 1.134 121.051 119.914 0.006 0.000 2.465 182 V HA 0.632 4.774 4.120 0.037 0.000 0.279 182 V C 0.554 176.654 176.094 0.009 0.000 1.045 182 V CA -0.033 62.270 62.300 0.004 0.000 0.938 182 V CB 1.745 33.565 31.823 -0.005 0.000 0.986 182 V HN 0.328 nan 8.190 nan 0.000 0.467 183 S N 3.466 119.173 115.700 0.011 0.000 2.472 183 S HA 0.657 5.150 4.470 0.037 0.000 0.303 183 S C -0.508 174.101 174.600 0.014 0.000 1.099 183 S CA -0.543 57.666 58.200 0.016 0.000 1.077 183 S CB 1.823 65.035 63.200 0.020 0.000 1.031 183 S HN 0.445 nan 8.310 nan 0.000 0.487 184 V N 2.801 122.726 119.914 0.017 0.000 2.378 184 V HA 0.568 4.710 4.120 0.037 0.000 0.288 184 V C 0.886 177.002 176.094 0.036 0.000 1.016 184 V CA -0.681 61.630 62.300 0.018 0.000 0.840 184 V CB 1.297 33.123 31.823 0.004 0.000 0.994 184 V HN 0.977 nan 8.190 nan 0.000 0.431 185 G N 2.603 111.430 108.800 0.045 0.000 2.606 185 G HA2 0.309 4.292 3.960 0.037 0.000 0.252 185 G HA3 0.309 4.292 3.960 0.037 0.000 0.252 185 G C 0.289 175.244 174.900 0.092 0.000 1.206 185 G CA -0.117 45.021 45.100 0.063 0.000 0.861 185 G HN 0.720 nan 8.290 nan 0.000 0.561 186 S N -0.676 115.090 115.700 0.110 0.000 2.549 186 S HA 0.402 4.894 4.470 0.037 0.000 0.286 186 S C 1.612 176.329 174.600 0.194 0.000 1.314 186 S CA 1.190 59.480 58.200 0.149 0.000 1.062 186 S CB 0.109 63.406 63.200 0.162 0.000 0.865 186 S HN 2.209 nan 8.310 nan 0.000 0.498 187 G N 3.265 112.229 108.800 0.273 0.000 2.179 187 G HA2 -0.230 3.753 3.960 0.037 0.000 0.260 187 G HA3 -0.230 3.753 3.960 0.037 0.000 0.260 187 G C 0.278 175.420 174.900 0.403 0.000 0.977 187 G CA 0.334 45.654 45.100 0.367 0.000 0.641 187 G HN 0.861 nan 8.290 nan 0.000 0.533 188 S N -1.234 114.633 115.700 0.277 0.000 2.669 188 S HA 0.710 5.202 4.470 0.037 0.000 0.270 188 S C 0.186 174.832 174.600 0.078 0.000 1.225 188 S CA -0.145 58.157 58.200 0.171 0.000 0.991 188 S CB 2.216 65.464 63.200 0.080 0.000 0.987 188 S HN 0.785 nan 8.310 nan 0.000 0.552 189 V N 2.416 122.304 119.914 -0.044 0.000 2.638 189 V HA 0.432 4.574 4.120 0.037 0.000 0.306 189 V C -0.972 174.937 176.094 -0.309 0.000 1.052 189 V CA -0.673 61.463 62.300 -0.274 0.000 0.885 189 V CB 1.694 33.352 31.823 -0.275 0.000 0.999 189 V HN 0.644 nan 8.190 nan 0.000 0.424 190 I N 3.763 124.083 120.570 -0.417 0.000 2.339 190 I HA 0.472 4.664 4.170 0.037 0.000 0.290 190 I C 0.952 176.814 176.117 -0.425 0.000 0.994 190 I CA -0.018 61.087 61.300 -0.325 0.000 1.191 190 I CB 1.319 39.177 38.000 -0.236 0.000 1.343 190 I HN 0.724 nan 8.210 nan 0.000 0.458 191 G N 4.994 113.610 108.800 -0.307 0.000 2.527 191 G HA2 0.090 4.072 3.960 0.037 0.000 0.248 191 G HA3 0.090 4.072 3.960 0.037 0.000 0.248 191 G C -0.499 174.298 174.900 -0.172 0.000 1.231 191 G CA -0.284 44.654 45.100 -0.270 0.000 0.838 191 G HN 0.592 nan 8.290 nan 0.000 0.570 192 Y N 0.576 120.743 120.300 -0.222 0.000 2.969 192 Y HA 0.180 4.751 4.550 0.034 0.000 0.339 192 Y C 1.526 177.365 175.900 -0.101 0.000 1.272 192 Y CA 1.668 59.689 58.100 -0.132 0.000 1.577 192 Y CB 0.446 38.853 38.460 -0.087 0.000 1.234 192 Y HN 1.280 nan 8.280 nan 0.000 0.590 193 G N 3.098 111.445 108.800 -0.754 0.000 2.162 193 G HA2 -0.300 3.683 3.960 0.037 0.000 0.260 193 G HA3 -0.300 3.683 3.960 0.037 0.000 0.260 193 G C 0.181 174.944 174.900 -0.229 0.000 0.976 193 G CA 0.250 45.030 45.100 -0.533 0.000 0.655 193 G HN 0.785 nan 8.290 nan 0.000 0.533 194 S N -0.133 115.453 115.700 -0.192 0.000 2.572 194 S HA 0.572 5.064 4.470 0.037 0.000 0.279 194 S C 0.514 175.043 174.600 -0.118 0.000 1.341 194 S CA 0.100 58.223 58.200 -0.128 0.000 1.043 194 S CB 1.094 64.219 63.200 -0.125 0.000 0.887 194 S HN 0.384 nan 8.310 nan 0.000 0.516 195 I N 2.599 123.117 120.570 -0.087 0.000 2.382 195 I HA 0.270 4.462 4.170 0.037 0.000 0.285 195 I C -0.891 175.189 176.117 -0.061 0.000 1.007 195 I CA -0.689 60.566 61.300 -0.074 0.000 1.142 195 I CB 1.507 39.469 38.000 -0.063 0.000 1.289 195 I HN 0.237 nan 8.210 nan 0.000 0.453 196 V N 5.299 125.178 119.914 -0.059 0.000 2.364 196 V HA 0.193 4.336 4.120 0.037 0.000 0.272 196 V C 1.074 177.146 176.094 -0.037 0.000 1.036 196 V CA -0.136 62.135 62.300 -0.049 0.000 0.880 196 V CB 1.050 32.842 31.823 -0.052 0.000 0.991 196 V HN 0.913 nan 8.190 nan 0.000 0.460 197 T N 1.050 115.586 114.554 -0.030 0.000 3.003 197 T HA 0.365 4.738 4.350 0.037 0.000 0.261 197 T C 0.405 175.096 174.700 -0.015 0.000 1.003 197 T CA -0.114 61.972 62.100 -0.023 0.000 0.917 197 T CB 0.284 69.138 68.868 -0.023 0.000 1.084 197 T HN 0.499 nan 8.240 nan 0.000 0.522 198 K N 1.011 121.403 120.400 -0.014 0.000 2.444 198 K HA 0.502 4.844 4.320 0.037 0.000 0.252 198 K C -1.473 175.124 176.600 -0.006 0.000 0.993 198 K CA -1.058 55.224 56.287 -0.008 0.000 0.847 198 K CB 1.387 33.883 32.500 -0.006 0.000 1.340 198 K HN -0.053 nan 8.250 nan 0.000 0.446 199 D N 1.140 121.540 120.400 -0.000 0.000 2.506 199 D HA 0.037 4.699 4.640 0.037 0.000 0.234 199 D C -0.650 175.651 176.300 0.002 0.000 1.143 199 D CA 0.299 54.301 54.000 0.003 0.000 0.871 199 D CB 0.682 41.488 40.800 0.009 0.000 1.190 199 D HN 0.001 nan 8.370 nan 0.000 0.459 200 V N 4.652 124.567 119.914 0.003 0.000 2.357 200 V HA 0.285 4.427 4.120 0.037 0.000 0.284 200 V C -2.007 174.098 176.094 0.017 0.000 1.018 200 V CA -1.574 60.728 62.300 0.004 0.000 0.841 200 V CB 1.684 33.502 31.823 -0.008 0.000 0.991 200 V HN 0.432 nan 8.190 nan 0.000 0.437 201 P HA 0.145 nan 4.420 nan 0.000 0.274 201 P C 0.029 177.357 177.300 0.047 0.000 1.260 201 P CA -0.169 62.950 63.100 0.033 0.000 0.793 201 P CB 0.472 32.190 31.700 0.030 0.000 1.048 202 S N 0.690 116.425 115.700 0.057 0.000 2.568 202 S HA 0.112 4.604 4.470 0.037 0.000 0.282 202 S C 0.648 175.301 174.600 0.088 0.000 1.338 202 S CA 0.020 58.268 58.200 0.079 0.000 1.045 202 S CB -1.019 62.228 63.200 0.078 0.000 0.873 202 S HN 0.464 nan 8.310 nan 0.000 0.516 203 M N 1.744 121.417 119.600 0.121 0.000 2.297 203 M HA -0.197 4.305 4.480 0.037 0.000 0.200 203 M C -0.554 175.811 176.300 0.109 0.000 0.414 203 M CA 0.072 55.455 55.300 0.137 0.000 0.449 203 M CB -2.441 30.236 32.600 0.128 0.000 1.436 203 M HN 0.550 nan 8.290 nan 0.000 0.912 204 C N -0.129 119.226 119.300 0.091 0.000 2.779 204 C HA 0.943 5.425 4.460 0.037 0.000 0.314 204 C C 0.527 175.540 174.990 0.039 0.000 1.231 204 C CA -0.533 58.520 59.018 0.058 0.000 1.652 204 C CB 1.975 29.736 27.740 0.036 0.000 2.198 204 C HN 0.652 nan 8.230 nan 0.000 0.483 205 A N 1.271 124.100 122.820 0.015 0.000 2.318 205 A HA 0.892 5.234 4.320 0.037 0.000 0.324 205 A C -0.416 177.139 177.584 -0.048 0.000 1.170 205 A CA -0.163 51.854 52.037 -0.033 0.000 0.810 205 A CB 0.717 19.698 19.000 -0.031 0.000 1.198 205 A HN 1.439 nan 8.150 nan 0.000 0.484 206 A N 1.219 123.991 122.820 -0.081 0.000 2.401 206 A HA 0.984 5.327 4.320 0.037 0.000 0.310 206 A C -0.243 177.284 177.584 -0.095 0.000 1.075 206 A CA 0.015 52.010 52.037 -0.071 0.000 0.746 206 A CB 1.540 20.504 19.000 -0.060 0.000 1.277 206 A HN 2.548 nan 8.150 nan 0.000 0.425 207 A N 0.052 122.829 122.820 -0.072 0.000 2.610 207 A HA 1.017 5.359 4.320 0.037 0.000 0.291 207 A C -0.001 177.553 177.584 -0.051 0.000 1.086 207 A CA 0.147 52.140 52.037 -0.073 0.000 0.677 207 A CB 0.852 19.811 19.000 -0.068 0.000 1.278 207 A HN 2.919 nan 8.150 nan 0.000 0.414 208 G N 0.048 108.819 108.800 -0.047 0.000 2.423 208 G HA2 0.412 4.395 3.960 0.037 0.000 0.684 208 G HA3 0.412 4.395 3.960 0.037 0.000 0.684 208 G C -1.312 173.562 174.900 -0.042 0.000 1.309 208 G CA -0.157 44.922 45.100 -0.035 0.000 0.950 208 G HN 1.910 nan 8.290 nan 0.000 0.587 209 N N 1.183 119.863 118.700 -0.034 0.000 2.609 209 N HA 0.589 5.351 4.740 0.037 0.000 0.268 209 N C -1.915 173.579 175.510 -0.028 0.000 1.106 209 N CA -1.144 51.884 53.050 -0.036 0.000 0.823 209 N CB 1.374 39.838 38.487 -0.039 0.000 1.263 209 N HN 0.677 nan 8.380 nan 0.000 0.533 210 P HA 0.401 nan 4.420 nan 0.000 0.277 210 P C -0.491 176.790 177.300 -0.031 0.000 1.240 210 P CA -0.580 62.502 63.100 -0.031 0.000 0.798 210 P CB 0.927 32.612 31.700 -0.025 0.000 0.979 211 A N 2.805 125.602 122.820 -0.038 0.000 2.483 211 A HA 0.312 4.654 4.320 0.037 0.000 0.238 211 A C 0.290 177.855 177.584 -0.031 0.000 1.070 211 A CA 0.131 52.144 52.037 -0.041 0.000 0.770 211 A CB -0.027 18.941 19.000 -0.053 0.000 1.008 211 A HN 0.581 nan 8.150 nan 0.000 0.497 212 K N 0.999 121.381 120.400 -0.030 0.000 2.482 212 K HA 0.492 4.834 4.320 0.037 0.000 0.257 212 K C -1.106 175.480 176.600 -0.023 0.000 0.969 212 K CA -0.710 55.564 56.287 -0.022 0.000 0.842 212 K CB 2.034 34.525 32.500 -0.016 0.000 1.359 212 K HN 0.649 nan 8.250 nan 0.000 0.441 213 I N 3.468 124.029 120.570 -0.015 0.000 2.533 213 I HA -0.001 4.191 4.170 0.037 0.000 0.284 213 I C 1.499 177.611 176.117 -0.010 0.000 1.109 213 I CA 0.301 61.594 61.300 -0.012 0.000 1.412 213 I CB 0.266 38.265 38.000 -0.002 0.000 1.396 213 I HN 0.631 nan 8.210 nan 0.000 0.543 214 I N 1.958 122.521 120.570 -0.013 0.000 3.939 214 I HA 0.357 4.549 4.170 0.037 0.000 0.313 214 I C 0.353 176.471 176.117 0.001 0.000 1.274 214 I CA 0.180 61.475 61.300 -0.010 0.000 1.301 214 I CB 0.346 38.335 38.000 -0.019 0.000 1.105 214 I HN 0.361 nan 8.210 nan 0.000 0.427 215 K N 1.461 121.864 120.400 0.006 0.000 2.543 215 K HA 0.559 4.901 4.320 0.037 0.000 0.255 215 K C -1.255 175.363 176.600 0.030 0.000 0.934 215 K CA -0.433 55.866 56.287 0.020 0.000 0.810 215 K CB 2.279 34.794 32.500 0.025 0.000 1.315 215 K HN 0.085 nan 8.250 nan 0.000 0.433 216 R N 1.702 122.223 120.500 0.036 0.000 2.856 216 R HA 0.482 4.844 4.340 0.037 0.000 0.258 216 R C -0.492 175.843 176.300 0.058 0.000 1.066 216 R CA -0.942 55.185 56.100 0.045 0.000 1.045 216 R CB 0.873 31.195 30.300 0.037 0.000 1.178 216 R HN 0.879 nan 8.270 nan 0.000 0.499 217 N N -0.153 118.588 118.700 0.068 0.000 2.756 217 N HA -0.206 4.556 4.740 0.037 0.000 0.248 217 N C -1.005 174.566 175.510 0.103 0.000 1.062 217 N CA 0.588 53.687 53.050 0.082 0.000 0.696 217 N CB -1.505 37.023 38.487 0.069 0.000 0.946 217 N HN 0.404 nan 8.380 nan 0.000 0.548 218 I N -3.016 117.626 120.570 0.120 0.000 3.002 218 I HA 0.852 5.045 4.170 0.037 0.000 0.310 218 I C -0.433 175.802 176.117 0.196 0.000 1.087 218 I CA -1.169 60.218 61.300 0.145 0.000 1.017 218 I CB 1.922 40.003 38.000 0.135 0.000 1.226 218 I HN 0.061 nan 8.210 nan 0.000 0.443 219 I N 2.475 123.178 120.570 0.220 0.000 3.004 219 I HA 0.510 4.702 4.170 0.037 0.000 0.305 219 I C -1.666 174.631 176.117 0.300 0.000 1.312 219 I CA -0.554 60.905 61.300 0.265 0.000 0.992 219 I CB 2.017 40.150 38.000 0.223 0.000 1.282 219 I HN 0.935 nan 8.210 nan 0.000 0.449 220 W N 4.949 126.367 121.300 0.198 0.000 2.762 220 W HA 0.916 5.591 4.660 0.025 0.000 0.355 220 W C -1.436 175.165 176.519 0.136 0.000 1.124 220 W CA -1.120 56.321 57.345 0.162 0.000 1.141 220 W CB 0.869 30.467 29.460 0.230 0.000 1.432 220 W HN 0.691 nan 8.180 nan 0.000 0.586 221 A N 1.263 124.213 122.820 0.218 0.000 2.539 221 A HA 0.515 4.857 4.320 0.037 0.000 0.296 221 A C 0.585 178.266 177.584 0.161 0.000 1.073 221 A CA -0.891 51.162 52.037 0.026 0.000 0.700 221 A CB 2.214 21.225 19.000 0.018 0.000 1.296 221 A HN 0.806 nan 8.150 nan 0.000 0.405 222 R N 0.047 120.609 120.500 0.103 0.000 2.055 222 R HA -0.012 4.351 4.340 0.037 0.000 0.226 222 R C 0.963 177.258 176.300 -0.008 0.000 1.135 222 R CA 1.676 57.823 56.100 0.077 0.000 0.959 222 R CB -0.167 30.197 30.300 0.106 0.000 0.854 222 R HN 0.752 nan 8.270 nan 0.000 0.431 223 T N 0.850 115.408 114.554 0.006 0.000 2.916 223 T HA -0.034 4.338 4.350 0.037 0.000 0.303 223 T C 0.561 175.257 174.700 -0.006 0.000 1.025 223 T CA -0.293 61.805 62.100 -0.004 0.000 1.142 223 T CB 0.955 69.824 68.868 0.002 0.000 0.947 223 T HN 0.401 nan 8.240 nan 0.000 0.544 224 D N 3.410 123.804 120.400 -0.010 0.000 2.349 224 D HA -0.041 4.622 4.640 0.037 0.000 0.215 224 D C 1.162 177.465 176.300 0.005 0.000 1.016 224 D CA 0.374 54.372 54.000 -0.004 0.000 0.870 224 D CB 0.114 40.909 40.800 -0.008 0.000 0.917 224 D HN 0.674 nan 8.370 nan 0.000 0.524 225 K N 0.330 120.732 120.400 0.004 0.000 2.397 225 K HA 0.397 4.739 4.320 0.037 0.000 0.202 225 K C 0.269 176.872 176.600 0.005 0.000 1.022 225 K CA -0.450 55.840 56.287 0.005 0.000 1.141 225 K CB 0.393 32.894 32.500 0.002 0.000 0.857 225 K HN 0.077 nan 8.250 nan 0.000 0.514 226 A N 1.855 124.679 122.820 0.007 0.000 2.347 226 A HA 0.181 4.524 4.320 0.037 0.000 0.287 226 A C 0.422 178.012 177.584 0.009 0.000 1.199 226 A CA -0.447 51.593 52.037 0.005 0.000 0.851 226 A CB 0.268 19.271 19.000 0.005 0.000 1.118 226 A HN 0.346 nan 8.150 nan 0.000 0.525 227 E N 1.919 122.121 120.200 0.004 0.000 2.431 227 E HA 0.215 4.587 4.350 0.037 0.000 0.200 227 E C -0.387 176.213 176.600 -0.001 0.000 0.995 227 E CA 0.343 56.746 56.400 0.006 0.000 0.915 227 E CB 0.298 30.001 29.700 0.005 0.000 0.930 227 E HN 0.707 nan 8.360 nan 0.000 0.496 228 L N 0.420 121.636 121.223 -0.012 0.000 2.371 228 L HA 0.368 4.731 4.340 0.037 0.000 0.262 228 L C 1.025 177.866 176.870 -0.048 0.000 1.006 228 L CA -0.648 54.174 54.840 -0.030 0.000 0.818 228 L CB 1.972 44.012 42.059 -0.031 0.000 1.354 228 L HN -0.077 nan 8.230 nan 0.000 0.415 229 I N 0.450 120.968 120.570 -0.088 0.000 2.248 229 I HA -0.312 3.880 4.170 0.037 0.000 0.248 229 I C 2.218 178.278 176.117 -0.096 0.000 1.107 229 I CA 1.938 63.162 61.300 -0.126 0.000 1.373 229 I CB -0.091 37.734 38.000 -0.291 0.000 1.055 229 I HN 0.843 nan 8.210 nan 0.000 0.418 230 S N -0.394 115.257 115.700 -0.081 0.000 2.547 230 S HA -0.124 4.368 4.470 0.037 0.000 0.235 230 S C 1.318 175.895 174.600 -0.038 0.000 0.980 230 S CA 0.791 58.959 58.200 -0.053 0.000 0.941 230 S CB -0.348 62.828 63.200 -0.041 0.000 0.763 230 S HN 0.395 nan 8.310 nan 0.000 0.532 231 D N 1.692 122.072 120.400 -0.034 0.000 2.312 231 D HA 0.106 4.768 4.640 0.037 0.000 0.211 231 D C -0.035 176.252 176.300 -0.021 0.000 0.964 231 D CA 0.851 54.838 54.000 -0.023 0.000 0.877 231 D CB -0.130 40.660 40.800 -0.016 0.000 0.924 231 D HN 0.535 nan 8.370 nan 0.000 0.515 232 D N -0.373 120.010 120.400 -0.028 0.000 2.492 232 D HA 0.106 4.768 4.640 0.037 0.000 0.248 232 D C 0.902 177.177 176.300 -0.040 0.000 1.101 232 D CA -0.577 53.407 54.000 -0.027 0.000 0.840 232 D CB 1.664 42.452 40.800 -0.020 0.000 1.209 232 D HN -0.301 nan 8.370 nan 0.000 0.524 233 K N 3.057 123.435 120.400 -0.036 0.000 2.026 233 K HA -0.145 4.197 4.320 0.037 0.000 0.208 233 K C 1.767 178.323 176.600 -0.074 0.000 1.048 233 K CA 1.032 57.290 56.287 -0.049 0.000 0.929 233 K CB 0.173 32.650 32.500 -0.038 0.000 0.713 233 K HN 0.326 nan 8.250 nan 0.000 0.439 234 R N -0.021 120.441 120.500 -0.063 0.000 2.092 234 R HA -0.106 4.257 4.340 0.037 0.000 0.231 234 R C 2.575 178.737 176.300 -0.231 0.000 1.119 234 R CA 1.466 57.510 56.100 -0.094 0.000 0.970 234 R CB -0.506 29.799 30.300 0.007 0.000 0.864 234 R HN 0.402 nan 8.270 nan 0.000 0.440 235 C N -0.165 119.023 119.300 -0.186 0.000 2.432 235 C HA -0.070 4.413 4.460 0.037 0.000 0.277 235 C C 2.665 177.584 174.990 -0.118 0.000 1.249 235 C CA 1.504 60.403 59.018 -0.199 0.000 1.725 235 C CB -0.843 26.856 27.740 -0.068 0.000 2.028 235 C HN 0.519 nan 8.230 nan 0.000 0.477 236 S N -0.023 115.628 115.700 -0.082 0.000 2.368 236 S HA -0.177 4.315 4.470 0.037 0.000 0.225 236 S C 2.109 176.688 174.600 -0.034 0.000 1.030 236 S CA 1.636 59.815 58.200 -0.034 0.000 0.999 236 S CB -0.559 62.616 63.200 -0.042 0.000 0.844 236 S HN 0.799 nan 8.310 nan 0.000 0.459 237 S N 0.073 115.699 115.700 -0.123 0.000 2.353 237 S HA -0.139 4.353 4.470 0.037 0.000 0.222 237 S C 1.730 176.170 174.600 -0.267 0.000 1.035 237 S CA 1.301 59.375 58.200 -0.211 0.000 1.025 237 S CB -0.506 62.513 63.200 -0.302 0.000 0.902 237 S HN 0.572 nan 8.310 nan 0.000 0.440 238 Y N 0.706 120.834 120.300 -0.287 0.000 2.242 238 Y HA -0.058 4.513 4.550 0.036 0.000 0.291 238 Y C 2.480 178.305 175.900 -0.126 0.000 1.137 238 Y CA 1.745 59.681 58.100 -0.275 0.000 1.181 238 Y CB -0.895 37.215 38.460 -0.584 0.000 0.989 238 Y HN 0.578 nan 8.280 nan 0.000 0.527 239 H N -0.293 118.759 119.070 -0.030 0.000 2.319 239 H HA -0.175 4.398 4.556 0.029 0.000 0.299 239 H C 2.195 177.515 175.328 -0.013 0.000 1.092 239 H CA 1.728 57.775 56.048 -0.003 0.000 1.302 239 H CB -0.242 29.512 29.762 -0.014 0.000 1.373 239 H HN 0.237 nan 8.280 nan 0.000 0.497 240 A N 1.053 123.836 122.820 -0.061 0.000 1.877 240 A HA -0.188 4.154 4.320 0.037 0.000 0.216 240 A C 2.295 179.800 177.584 -0.131 0.000 1.186 240 A CA 1.900 53.870 52.037 -0.113 0.000 0.620 240 A CB -0.465 18.505 19.000 -0.050 0.000 0.822 240 A HN 0.534 nan 8.150 nan 0.000 0.443 241 K N -0.578 119.755 120.400 -0.111 0.000 2.097 241 K HA -0.047 4.295 4.320 0.037 0.000 0.206 241 K C 1.827 178.394 176.600 -0.055 0.000 1.049 241 K CA 1.399 57.635 56.287 -0.086 0.000 0.933 241 K CB -0.350 32.088 32.500 -0.102 0.000 0.717 241 K HN 0.460 nan 8.250 nan 0.000 0.442 242 L N 0.529 121.723 121.223 -0.049 0.000 2.179 242 L HA -0.094 4.268 4.340 0.037 0.000 0.208 242 L C 2.369 179.192 176.870 -0.078 0.000 1.096 242 L CA 1.212 56.038 54.840 -0.023 0.000 0.779 242 L CB -0.374 41.706 42.059 0.035 0.000 0.922 242 L HN 0.322 nan 8.230 nan 0.000 0.443 243 T N -4.853 109.592 114.554 -0.182 0.000 3.081 243 T HA 0.026 4.398 4.350 0.037 0.000 0.250 243 T C 1.573 176.206 174.700 -0.113 0.000 1.100 243 T CA 0.079 62.070 62.100 -0.181 0.000 1.038 243 T CB 0.255 68.915 68.868 -0.346 0.000 0.962 243 T HN 0.296 nan 8.240 nan 0.000 0.516 244 Q N 0.171 119.912 119.800 -0.098 0.000 2.134 244 Q HA 0.301 4.663 4.340 0.037 0.000 0.195 244 Q C 0.373 176.350 176.000 -0.038 0.000 0.958 244 Q CA 0.276 56.043 55.803 -0.061 0.000 0.840 244 Q CB -0.072 28.631 28.738 -0.059 0.000 0.918 244 Q HN 0.379 nan 8.270 nan 0.000 0.467 245 L N 0.000 121.203 121.223 -0.033 0.000 2.949 245 L HA 0.000 4.362 4.340 0.037 0.000 0.249 245 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 245 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 245 L HN 0.000 nan 8.230 nan 0.000 0.502